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_A DATA FIRST_RESID 1 DATA SEQUENCE MTLQEQIMKA LHVQPVIDPK AEIRKRVDFL KDYVKKTGAK GFVLGISGGQ DATA SEQUENCE DSTLAGRLAQ LAVEEIRNEG GNATFIAVRL PYKVXXXEDD 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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 T N -0.842 113.699 114.554 -0.022 0.000 2.860 2 T HA 0.294 4.644 4.350 -0.000 0.000 0.299 2 T C 0.812 175.505 174.700 -0.012 0.000 1.045 2 T CA -0.679 61.413 62.100 -0.013 0.000 1.071 2 T CB 1.050 69.902 68.868 -0.027 0.000 0.985 2 T HN 0.639 nan 8.240 nan 0.000 0.537 3 L N 1.075 122.309 121.223 0.019 0.000 2.079 3 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 3 L C 2.894 179.752 176.870 -0.021 0.000 1.081 3 L CA 2.065 56.924 54.840 0.032 0.000 0.752 3 L CB -1.164 40.949 42.059 0.090 0.000 0.896 3 L HN 0.991 nan 8.230 nan 0.000 0.433 4 Q N -0.576 119.205 119.800 -0.031 0.000 2.096 4 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 4 Q C 1.974 177.834 176.000 -0.232 0.000 0.982 4 Q CA 2.212 57.886 55.803 -0.215 0.000 0.850 4 Q CB -0.131 28.361 28.738 -0.411 0.000 0.901 4 Q HN 0.686 nan 8.270 nan 0.000 0.422 5 E N -0.056 120.050 120.200 -0.156 0.000 2.150 5 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 5 E C 2.154 178.682 176.600 -0.121 0.000 0.985 5 E CA 1.156 57.475 56.400 -0.134 0.000 0.814 5 E CB 0.037 29.680 29.700 -0.094 0.000 0.752 5 E HN 0.511 nan 8.360 nan 0.000 0.466 6 Q N 0.447 120.188 119.800 -0.099 0.000 2.079 6 Q HA -0.112 4.228 4.340 -0.000 0.000 0.200 6 Q C 2.316 178.232 176.000 -0.140 0.000 0.974 6 Q CA 0.986 56.742 55.803 -0.078 0.000 0.840 6 Q CB -0.095 28.634 28.738 -0.016 0.000 0.898 6 Q HN 0.336 nan 8.270 nan 0.000 0.430 7 I N 0.600 121.027 120.570 -0.238 0.000 2.179 7 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 7 I C 2.463 178.439 176.117 -0.235 0.000 1.088 7 I CA 1.274 62.348 61.300 -0.376 0.000 1.357 7 I CB -0.249 37.466 38.000 -0.476 0.000 1.051 7 I HN 0.274 nan 8.210 nan 0.000 0.409 8 M N 0.210 119.689 119.600 -0.203 0.000 2.108 8 M HA -0.266 4.214 4.480 -0.000 0.000 0.261 8 M C 2.422 178.621 176.300 -0.168 0.000 1.066 8 M CA 1.826 57.027 55.300 -0.165 0.000 1.107 8 M CB -0.481 32.020 32.600 -0.165 0.000 1.356 8 M HN 0.137 nan 8.290 nan 0.000 0.406 9 K N 0.513 120.808 120.400 -0.176 0.000 2.097 9 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 9 K C 1.933 178.333 176.600 -0.334 0.000 1.050 9 K CA 1.411 57.569 56.287 -0.214 0.000 0.938 9 K CB -0.052 32.359 32.500 -0.148 0.000 0.718 9 K HN 0.283 nan 8.250 nan 0.000 0.442 10 A N 0.994 123.675 122.820 -0.231 0.000 1.930 10 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 10 A C 1.885 179.351 177.584 -0.196 0.000 1.175 10 A CA 1.037 52.955 52.037 -0.198 0.000 0.627 10 A CB -0.307 18.645 19.000 -0.079 0.000 0.815 10 A HN 0.323 nan 8.150 nan 0.000 0.443 11 L N -2.166 118.976 121.223 -0.136 0.000 2.592 11 L HA 0.128 4.468 4.340 -0.000 0.000 0.227 11 L C 0.235 177.187 176.870 0.136 0.000 1.127 11 L CA 0.118 54.976 54.840 0.030 0.000 0.884 11 L CB -0.509 41.554 42.059 0.006 0.000 1.065 11 L HN 0.622 nan 8.230 nan 0.000 0.457 12 H N -2.267 116.776 119.070 -0.045 0.000 2.862 12 H HA -0.120 4.436 4.556 -0.000 0.000 0.290 12 H C -0.123 175.173 175.328 -0.055 0.000 1.211 12 H CA 0.183 56.201 56.048 -0.049 0.000 1.140 12 H CB -2.242 27.488 29.762 -0.054 0.000 1.341 12 H HN 0.063 nan 8.280 nan 0.000 0.392 13 V N 0.833 120.751 119.914 0.007 0.000 2.607 13 V HA 0.190 4.310 4.120 -0.000 0.000 0.289 13 V C 0.792 176.864 176.094 -0.037 0.000 1.053 13 V CA -0.250 62.042 62.300 -0.014 0.000 0.996 13 V CB 1.730 33.535 31.823 -0.030 0.000 0.995 13 V HN 0.317 nan 8.190 nan 0.000 0.476 14 Q N 5.715 125.495 119.800 -0.034 0.000 2.309 14 Q HA 0.350 4.690 4.340 -0.000 0.000 0.264 14 Q C -1.672 174.298 176.000 -0.050 0.000 1.008 14 Q CA -1.856 53.922 55.803 -0.042 0.000 0.853 14 Q CB 2.236 30.955 28.738 -0.032 0.000 1.314 14 Q HN 0.450 nan 8.270 nan 0.000 0.448 15 P HA -0.077 nan 4.420 nan 0.000 0.219 15 P C 0.068 177.339 177.300 -0.048 0.000 1.150 15 P CA 0.898 63.963 63.100 -0.058 0.000 0.814 15 P CB 0.475 32.138 31.700 -0.063 0.000 0.787 16 V N 1.700 121.589 119.914 -0.042 0.000 2.638 16 V HA 0.393 4.513 4.120 -0.000 0.000 0.306 16 V C 0.261 176.335 176.094 -0.035 0.000 1.052 16 V CA -0.934 61.344 62.300 -0.037 0.000 0.885 16 V CB 2.165 33.968 31.823 -0.033 0.000 0.999 16 V HN -0.016 nan 8.190 nan 0.000 0.424 17 I N -0.203 120.345 120.570 -0.036 0.000 3.002 17 I HA 0.762 4.932 4.170 -0.000 0.000 0.310 17 I C -1.079 175.019 176.117 -0.033 0.000 1.087 17 I CA -0.599 60.680 61.300 -0.035 0.000 1.017 17 I CB 2.495 40.472 38.000 -0.040 0.000 1.226 17 I HN 0.482 nan 8.210 nan 0.000 0.443 18 D N 4.128 124.510 120.400 -0.029 0.000 2.460 18 D HA 0.403 5.043 4.640 -0.000 0.000 0.232 18 D C -2.024 174.259 176.300 -0.028 0.000 1.079 18 D CA -2.168 51.817 54.000 -0.026 0.000 0.864 18 D CB 2.036 42.825 40.800 -0.020 0.000 1.048 18 D HN 0.273 nan 8.370 nan 0.000 0.523 19 P HA -0.208 nan 4.420 nan 0.000 0.217 19 P C 1.122 178.407 177.300 -0.025 0.000 1.162 19 P CA 1.680 64.759 63.100 -0.035 0.000 0.901 19 P CB 0.381 32.056 31.700 -0.042 0.000 0.793 20 K N -0.859 119.530 120.400 -0.018 0.000 2.063 20 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 20 K C 2.163 178.757 176.600 -0.010 0.000 1.048 20 K CA 1.628 57.909 56.287 -0.011 0.000 0.928 20 K CB -0.688 31.808 32.500 -0.007 0.000 0.713 20 K HN 0.076 nan 8.250 nan 0.000 0.442 21 A N 1.508 124.321 122.820 -0.012 0.000 1.930 21 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 21 A C 1.944 179.520 177.584 -0.014 0.000 1.175 21 A CA 1.220 53.251 52.037 -0.010 0.000 0.627 21 A CB -0.175 18.819 19.000 -0.011 0.000 0.815 21 A HN 0.145 nan 8.150 nan 0.000 0.443 22 E N 0.143 120.330 120.200 -0.022 0.000 2.051 22 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 22 E C 1.965 178.549 176.600 -0.027 0.000 0.991 22 E CA 1.073 57.455 56.400 -0.030 0.000 0.799 22 E CB -0.405 29.271 29.700 -0.040 0.000 0.748 22 E HN 0.722 nan 8.360 nan 0.000 0.449 23 I N 0.723 121.280 120.570 -0.021 0.000 2.226 23 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 23 I C 2.640 178.751 176.117 -0.009 0.000 1.100 23 I CA 1.004 62.294 61.300 -0.017 0.000 1.374 23 I CB -0.188 37.806 38.000 -0.011 0.000 1.057 23 I HN 0.002 nan 8.210 nan 0.000 0.413 24 R N 1.639 122.137 120.500 -0.004 0.000 2.073 24 R HA -0.201 4.139 4.340 -0.000 0.000 0.234 24 R C 2.220 178.531 176.300 0.017 0.000 1.134 24 R CA 1.804 57.908 56.100 0.005 0.000 0.952 24 R CB -0.441 29.862 30.300 0.005 0.000 0.850 24 R HN 0.221 nan 8.270 nan 0.000 0.433 25 K N -0.168 120.240 120.400 0.013 0.000 2.057 25 K HA -0.143 4.176 4.320 -0.000 0.000 0.207 25 K C 2.048 178.680 176.600 0.053 0.000 1.049 25 K CA 1.618 57.920 56.287 0.026 0.000 0.931 25 K CB -0.014 32.485 32.500 -0.001 0.000 0.714 25 K HN 0.128 nan 8.250 nan 0.000 0.440 26 R N -0.098 120.415 120.500 0.023 0.000 2.119 26 R HA -0.010 4.330 4.340 -0.000 0.000 0.222 26 R C 2.211 178.565 176.300 0.090 0.000 1.088 26 R CA 0.776 56.905 56.100 0.049 0.000 0.984 26 R CB -0.002 30.281 30.300 -0.027 0.000 0.884 26 R HN 0.022 nan 8.270 nan 0.000 0.447 27 V N 1.281 121.215 119.914 0.033 0.000 2.515 27 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 27 V C 1.288 177.413 176.094 0.052 0.000 1.058 27 V CA 1.773 64.079 62.300 0.010 0.000 1.064 27 V CB -0.310 31.507 31.823 -0.009 0.000 0.675 27 V HN 0.231 nan 8.190 nan 0.000 0.461 28 D N -0.454 119.993 120.400 0.078 0.000 2.123 28 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 28 D C 1.831 178.210 176.300 0.131 0.000 0.976 28 D CA 1.019 55.072 54.000 0.088 0.000 0.831 28 D CB -0.286 40.562 40.800 0.080 0.000 0.974 28 D HN 0.438 nan 8.370 nan 0.000 0.469 29 F N 1.409 121.368 119.950 0.015 0.000 2.095 29 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 29 F C 1.976 177.822 175.800 0.077 0.000 1.104 29 F CA 1.285 59.303 58.000 0.029 0.000 1.232 29 F CB -0.372 38.616 39.000 -0.020 0.000 0.987 29 F HN -0.097 nan 8.300 nan 0.000 0.475 30 L N 0.116 121.332 121.223 -0.013 0.000 2.027 30 L HA -0.221 4.119 4.340 -0.000 0.000 0.206 30 L C 2.514 179.490 176.870 0.176 0.000 1.074 30 L CA 1.708 56.522 54.840 -0.044 0.000 0.745 30 L CB -0.715 41.237 42.059 -0.178 0.000 0.898 30 L HN 0.075 nan 8.230 nan 0.000 0.433 31 K N -0.232 120.245 120.400 0.128 0.000 2.057 31 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 31 K C 1.736 178.371 176.600 0.058 0.000 1.049 31 K CA 1.433 57.791 56.287 0.118 0.000 0.931 31 K CB -0.162 32.382 32.500 0.074 0.000 0.714 31 K HN 0.286 nan 8.250 nan 0.000 0.440 32 D N -0.112 120.307 120.400 0.031 0.000 2.144 32 D HA -0.159 4.481 4.640 -0.000 0.000 0.200 32 D C 1.772 178.065 176.300 -0.010 0.000 0.978 32 D CA 1.097 55.103 54.000 0.010 0.000 0.833 32 D CB -0.128 40.691 40.800 0.031 0.000 0.961 32 D HN 0.160 nan 8.370 nan 0.000 0.470 33 Y N 1.314 121.505 120.300 -0.181 0.000 2.242 33 Y HA -0.151 4.399 4.550 -0.000 0.000 0.291 33 Y C 2.309 178.147 175.900 -0.104 0.000 1.137 33 Y CA 0.584 58.577 58.100 -0.177 0.000 1.181 33 Y CB -0.280 38.002 38.460 -0.297 0.000 0.989 33 Y HN -0.237 nan 8.280 nan 0.000 0.527 34 V N 0.301 120.202 119.914 -0.021 0.000 2.287 34 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 34 V C 2.163 178.160 176.094 -0.162 0.000 1.053 34 V CA 2.386 64.597 62.300 -0.149 0.000 1.027 34 V CB -0.420 31.297 31.823 -0.178 0.000 0.646 34 V HN 0.368 nan 8.190 nan 0.000 0.447 35 K N -0.425 119.907 120.400 -0.113 0.000 2.026 35 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 35 K C 2.254 178.772 176.600 -0.137 0.000 1.048 35 K CA 1.133 57.359 56.287 -0.102 0.000 0.929 35 K CB -0.255 32.209 32.500 -0.061 0.000 0.713 35 K HN 0.241 nan 8.250 nan 0.000 0.439 36 K N 0.407 120.696 120.400 -0.184 0.000 2.097 36 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 36 K C 2.248 178.689 176.600 -0.266 0.000 1.049 36 K CA 1.900 58.056 56.287 -0.218 0.000 0.933 36 K CB -0.473 31.870 32.500 -0.261 0.000 0.717 36 K HN 0.426 nan 8.250 nan 0.000 0.442 37 T N -3.596 110.746 114.554 -0.354 0.000 3.051 37 T HA 0.170 4.520 4.350 -0.000 0.000 0.255 37 T C 1.405 176.001 174.700 -0.174 0.000 1.085 37 T CA 0.838 62.762 62.100 -0.293 0.000 1.109 37 T CB 0.236 68.888 68.868 -0.360 0.000 0.921 37 T HN 0.297 nan 8.240 nan 0.000 0.488 38 G N 1.441 110.146 108.800 -0.158 0.000 2.141 38 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.242 38 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.242 38 G C 0.310 175.142 174.900 -0.113 0.000 0.982 38 G CA -0.009 45.022 45.100 -0.114 0.000 0.662 38 G HN 1.135 nan 8.290 nan 0.000 0.527 39 A N -0.335 122.398 122.820 -0.144 0.000 2.346 39 A HA 0.658 4.978 4.320 -0.000 0.000 0.252 39 A C 1.292 178.774 177.584 -0.170 0.000 1.089 39 A CA 0.558 52.506 52.037 -0.149 0.000 0.797 39 A CB 0.377 19.271 19.000 -0.177 0.000 1.047 39 A HN 0.162 nan 8.150 nan 0.000 0.494 40 K N 0.349 120.655 120.400 -0.158 0.000 2.374 40 K HA 0.297 4.617 4.320 -0.000 0.000 0.196 40 K C 0.777 177.259 176.600 -0.197 0.000 1.023 40 K CA 0.879 57.082 56.287 -0.141 0.000 1.103 40 K CB 0.138 32.587 32.500 -0.085 0.000 0.848 40 K HN 1.130 nan 8.250 nan 0.000 0.528 41 G N 0.387 108.969 108.800 -0.364 0.000 2.291 41 G HA2 0.124 4.083 3.960 -0.000 0.000 0.249 41 G HA3 0.124 4.083 3.960 -0.000 0.000 0.249 41 G C -1.618 172.845 174.900 -0.729 0.000 1.340 41 G CA -1.026 43.735 45.100 -0.566 0.000 1.017 41 G HN 0.006 nan 8.290 nan 0.000 0.470 42 F N -1.030 119.005 119.950 0.142 0.000 2.620 42 F HA 0.838 5.365 4.527 -0.000 0.000 0.320 42 F C 0.080 176.040 175.800 0.267 0.000 1.069 42 F CA -1.096 57.011 58.000 0.179 0.000 0.953 42 F CB 2.273 41.366 39.000 0.155 0.000 1.322 42 F HN 0.561 nan 8.300 nan 0.000 0.479 43 V N 2.882 123.022 119.914 0.377 0.000 2.841 43 V HA 0.871 4.990 4.120 -0.000 0.000 0.310 43 V C -2.056 174.162 176.094 0.206 0.000 1.090 43 V CA -0.629 61.778 62.300 0.178 0.000 0.930 43 V CB 2.038 33.865 31.823 0.007 0.000 1.014 43 V HN 0.731 nan 8.190 nan 0.000 0.425 44 L N 5.419 126.741 121.223 0.165 0.000 2.513 44 L HA 0.909 5.249 4.340 -0.000 0.000 0.261 44 L C -0.003 176.903 176.870 0.060 0.000 0.945 44 L CA 0.378 55.312 54.840 0.156 0.000 0.848 44 L CB 2.079 44.329 42.059 0.318 0.000 1.334 44 L HN 0.821 nan 8.230 nan 0.000 0.407 45 G N 5.099 113.918 108.800 0.031 0.000 2.364 45 G HA2 0.503 4.463 3.960 -0.000 0.000 0.267 45 G HA3 0.503 4.463 3.960 -0.000 0.000 0.267 45 G C -0.563 174.366 174.900 0.048 0.000 1.233 45 G CA -0.348 44.762 45.100 0.015 0.000 0.885 45 G HN 0.428 nan 8.290 nan 0.000 0.490 46 I N 3.049 123.647 120.570 0.047 0.000 2.307 46 I HA 0.168 4.338 4.170 -0.000 0.000 0.289 46 I C 1.210 177.361 176.117 0.057 0.000 1.021 46 I CA -0.612 60.729 61.300 0.067 0.000 1.224 46 I CB 1.101 39.144 38.000 0.072 0.000 1.376 46 I HN 0.581 nan 8.210 nan 0.000 0.470 47 S N 3.079 118.814 115.700 0.058 0.000 2.512 47 S HA 0.271 4.741 4.470 -0.000 0.000 0.216 47 S C 1.292 175.922 174.600 0.050 0.000 1.006 47 S CA 0.395 58.627 58.200 0.053 0.000 0.915 47 S CB 0.738 63.969 63.200 0.051 0.000 0.824 47 S HN 0.976 nan 8.310 nan 0.000 0.497 48 G N 0.603 109.435 108.800 0.053 0.000 2.195 48 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.224 48 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.224 48 G C 0.450 175.369 174.900 0.031 0.000 0.990 48 G CA -0.243 44.883 45.100 0.043 0.000 0.639 48 G HN 1.067 nan 8.290 nan 0.000 0.514 49 G N -0.517 108.304 108.800 0.035 0.000 2.527 49 G HA2 0.457 4.417 3.960 -0.000 0.000 0.248 49 G HA3 0.457 4.417 3.960 -0.000 0.000 0.248 49 G C 0.764 175.675 174.900 0.019 0.000 1.231 49 G CA 0.810 45.923 45.100 0.020 0.000 0.838 49 G HN 0.457 nan 8.290 nan 0.000 0.570 50 Q N 0.060 119.857 119.800 -0.006 0.000 2.096 50 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 50 Q C 1.586 177.590 176.000 0.007 0.000 0.982 50 Q CA 2.054 57.854 55.803 -0.005 0.000 0.850 50 Q CB -0.035 28.676 28.738 -0.045 0.000 0.901 50 Q HN 0.664 nan 8.270 nan 0.000 0.422 51 D N -0.035 120.366 120.400 0.001 0.000 2.104 51 D HA -0.147 4.493 4.640 -0.000 0.000 0.194 51 D C 2.118 178.436 176.300 0.030 0.000 0.994 51 D CA 1.860 55.867 54.000 0.011 0.000 0.830 51 D CB -0.372 40.437 40.800 0.015 0.000 0.959 51 D HN 0.391 nan 8.370 nan 0.000 0.452 52 S N -0.432 115.295 115.700 0.045 0.000 2.428 52 S HA -0.081 4.388 4.470 -0.000 0.000 0.230 52 S C 2.023 176.682 174.600 0.098 0.000 1.014 52 S CA 1.150 59.389 58.200 0.066 0.000 0.957 52 S CB -0.530 62.713 63.200 0.071 0.000 0.784 52 S HN 0.098 nan 8.310 nan 0.000 0.499 53 T N 2.829 117.448 114.554 0.109 0.000 2.708 53 T HA 0.038 4.388 4.350 -0.000 0.000 0.266 53 T C 1.666 176.504 174.700 0.229 0.000 1.037 53 T CA 1.409 63.620 62.100 0.184 0.000 1.146 53 T CB -0.533 68.424 68.868 0.148 0.000 0.865 53 T HN 0.321 nan 8.240 nan 0.000 0.435 54 L N 1.518 122.826 121.223 0.142 0.000 2.027 54 L HA 0.175 4.515 4.340 -0.000 0.000 0.206 54 L C 2.608 179.505 176.870 0.044 0.000 1.074 54 L CA 1.965 56.877 54.840 0.121 0.000 0.745 54 L CB -1.151 40.934 42.059 0.042 0.000 0.898 54 L HN 0.204 nan 8.230 nan 0.000 0.433 55 A N -0.476 122.347 122.820 0.005 0.000 1.933 55 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 55 A C 2.307 179.806 177.584 -0.142 0.000 1.175 55 A CA 1.561 53.558 52.037 -0.067 0.000 0.628 55 A CB -1.576 17.398 19.000 -0.043 0.000 0.814 55 A HN 0.561 nan 8.150 nan 0.000 0.444 56 G N -0.651 108.126 108.800 -0.039 0.000 2.402 56 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 56 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 56 G C 1.700 176.474 174.900 -0.211 0.000 1.162 56 G CA 1.137 46.209 45.100 -0.046 0.000 0.777 56 G HN 0.494 nan 8.290 nan 0.000 0.539 57 R N 0.480 120.911 120.500 -0.115 0.000 2.092 57 R HA 0.147 4.487 4.340 -0.000 0.000 0.231 57 R C 2.529 178.689 176.300 -0.234 0.000 1.119 57 R CA 0.961 56.925 56.100 -0.227 0.000 0.970 57 R CB -0.818 29.335 30.300 -0.244 0.000 0.864 57 R HN 0.401 nan 8.270 nan 0.000 0.440 58 L N -0.299 120.803 121.223 -0.202 0.000 2.083 58 L HA -0.078 4.262 4.340 -0.000 0.000 0.209 58 L C 2.424 179.085 176.870 -0.348 0.000 1.083 58 L CA 1.350 56.062 54.840 -0.212 0.000 0.752 58 L CB -0.639 41.320 42.059 -0.167 0.000 0.899 58 L HN 0.284 nan 8.230 nan 0.000 0.433 59 A N -0.458 122.015 122.820 -0.579 0.000 1.930 59 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 59 A C 2.222 179.443 177.584 -0.605 0.000 1.175 59 A CA 1.642 53.154 52.037 -0.874 0.000 0.627 59 A CB -0.433 17.680 19.000 -1.478 0.000 0.815 59 A HN 0.369 nan 8.150 nan 0.000 0.443 60 Q N 0.075 119.555 119.800 -0.533 0.000 2.079 60 Q HA -0.038 4.302 4.340 -0.000 0.000 0.200 60 Q C 1.826 177.772 176.000 -0.090 0.000 0.974 60 Q CA 1.615 57.323 55.803 -0.159 0.000 0.840 60 Q CB -0.532 28.181 28.738 -0.041 0.000 0.898 60 Q HN 0.652 nan 8.270 nan 0.000 0.430 61 L N -0.356 120.788 121.223 -0.131 0.000 2.046 61 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 61 L C 2.375 179.220 176.870 -0.041 0.000 1.077 61 L CA 1.038 55.831 54.840 -0.077 0.000 0.747 61 L CB -0.765 41.244 42.059 -0.084 0.000 0.896 61 L HN 0.292 nan 8.230 nan 0.000 0.432 62 A N 0.216 123.000 122.820 -0.060 0.000 1.877 62 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 62 A C 2.324 179.964 177.584 0.093 0.000 1.186 62 A CA 2.083 54.130 52.037 0.017 0.000 0.620 62 A CB -0.960 18.040 19.000 -0.001 0.000 0.822 62 A HN 0.320 nan 8.150 nan 0.000 0.443 63 V N -2.155 117.834 119.914 0.126 0.000 2.515 63 V HA -0.189 3.931 4.120 -0.000 0.000 0.250 63 V C 1.879 178.016 176.094 0.072 0.000 1.058 63 V CA 2.202 64.582 62.300 0.133 0.000 1.064 63 V CB -1.052 30.880 31.823 0.181 0.000 0.675 63 V HN 0.591 nan 8.190 nan 0.000 0.461 64 E N 0.490 120.720 120.200 0.050 0.000 2.106 64 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 64 E C 2.302 178.916 176.600 0.023 0.000 0.984 64 E CA 1.600 58.018 56.400 0.031 0.000 0.806 64 E CB -0.155 29.554 29.700 0.016 0.000 0.750 64 E HN 0.741 nan 8.360 nan 0.000 0.458 65 E N 0.514 120.727 120.200 0.023 0.000 2.072 65 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 65 E C 2.144 178.757 176.600 0.022 0.000 0.985 65 E CA 0.671 57.082 56.400 0.019 0.000 0.801 65 E CB -0.005 29.706 29.700 0.018 0.000 0.750 65 E HN 0.268 nan 8.360 nan 0.000 0.452 66 I N 0.755 121.343 120.570 0.031 0.000 2.226 66 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 66 I C 2.478 178.604 176.117 0.014 0.000 1.100 66 I CA 1.161 62.475 61.300 0.022 0.000 1.374 66 I CB -0.241 37.775 38.000 0.025 0.000 1.057 66 I HN 0.052 nan 8.210 nan 0.000 0.413 67 R N 0.569 121.079 120.500 0.018 0.000 2.092 67 R HA -0.110 4.230 4.340 -0.000 0.000 0.231 67 R C 1.967 178.273 176.300 0.010 0.000 1.119 67 R CA 1.201 57.309 56.100 0.013 0.000 0.970 67 R CB -0.426 29.885 30.300 0.018 0.000 0.864 67 R HN 0.395 nan 8.270 nan 0.000 0.440 68 N N 1.089 119.796 118.700 0.011 0.000 2.364 68 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 68 N C 0.771 176.285 175.510 0.007 0.000 1.022 68 N CA 1.090 54.145 53.050 0.009 0.000 0.883 68 N CB 0.039 38.532 38.487 0.009 0.000 0.965 68 N HN 0.386 nan 8.380 nan 0.000 0.438 69 E N -0.717 119.488 120.200 0.007 0.000 2.465 69 E HA 0.205 4.555 4.350 -0.000 0.000 0.191 69 E C 0.659 177.260 176.600 0.002 0.000 1.053 69 E CA 0.048 56.451 56.400 0.005 0.000 0.869 69 E CB 0.177 29.881 29.700 0.006 0.000 0.977 69 E HN 0.341 nan 8.360 nan 0.000 0.483 70 G N 0.704 109.505 108.800 0.002 0.000 2.157 70 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.239 70 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.239 70 G C 0.469 175.366 174.900 -0.004 0.000 0.982 70 G CA -0.234 44.865 45.100 -0.001 0.000 0.650 70 G HN 0.483 nan 8.290 nan 0.000 0.527 71 G N -0.709 108.088 108.800 -0.004 0.000 2.557 71 G HA2 0.562 4.522 3.960 -0.000 0.000 0.302 71 G HA3 0.562 4.522 3.960 -0.000 0.000 0.302 71 G C -0.421 174.472 174.900 -0.011 0.000 1.311 71 G CA -0.603 44.491 45.100 -0.010 0.000 1.030 71 G HN 0.268 nan 8.290 nan 0.000 0.509 72 N N 0.167 118.855 118.700 -0.020 0.000 2.407 72 N HA 0.594 5.334 4.740 -0.000 0.000 0.277 72 N C -0.754 174.737 175.510 -0.033 0.000 0.995 72 N CA -0.169 52.868 53.050 -0.021 0.000 0.903 72 N CB 1.990 40.462 38.487 -0.025 0.000 1.218 72 N HN 0.746 nan 8.380 nan 0.000 0.487 73 A N 1.331 124.140 122.820 -0.018 0.000 2.589 73 A HA 0.773 5.093 4.320 -0.000 0.000 0.296 73 A C -0.910 176.686 177.584 0.019 0.000 1.062 73 A CA -0.539 51.483 52.037 -0.026 0.000 0.686 73 A CB 1.492 20.484 19.000 -0.013 0.000 1.282 73 A HN 0.402 nan 8.150 nan 0.000 0.404 74 T N 1.032 115.603 114.554 0.029 0.000 2.916 74 T HA 0.647 4.997 4.350 -0.000 0.000 0.305 74 T C -1.533 173.292 174.700 0.209 0.000 1.119 74 T CA -0.262 61.892 62.100 0.088 0.000 1.008 74 T CB 1.318 70.208 68.868 0.036 0.000 1.129 74 T HN 0.907 nan 8.240 nan 0.000 0.480 75 F N 3.079 123.068 119.950 0.066 0.000 2.493 75 F HA 0.719 5.246 4.527 -0.000 0.000 0.329 75 F C -1.502 174.334 175.800 0.060 0.000 1.126 75 F CA -1.819 56.247 58.000 0.110 0.000 0.937 75 F CB 0.668 39.746 39.000 0.131 0.000 1.146 75 F HN 0.454 nan 8.300 nan 0.000 0.442 76 I N 6.181 126.485 120.570 -0.444 0.000 2.355 76 I HA 0.538 4.708 4.170 -0.000 0.000 0.288 76 I C -0.294 175.339 176.117 -0.806 0.000 0.999 76 I CA -0.861 60.135 61.300 -0.507 0.000 1.163 76 I CB 1.483 39.365 38.000 -0.198 0.000 1.316 76 I HN 0.774 nan 8.210 nan 0.000 0.454 77 A N 6.362 128.706 122.820 -0.793 0.000 2.301 77 A HA 0.695 5.015 4.320 -0.000 0.000 0.312 77 A C -0.766 176.685 177.584 -0.221 0.000 1.182 77 A CA -0.493 51.230 52.037 -0.523 0.000 0.826 77 A CB 1.518 20.294 19.000 -0.374 0.000 1.134 77 A HN 0.512 nan 8.150 nan 0.000 0.501 78 V N 3.682 123.525 119.914 -0.119 0.000 2.588 78 V HA 0.579 4.699 4.120 -0.000 0.000 0.304 78 V C -0.211 175.879 176.094 -0.006 0.000 1.042 78 V CA -0.819 61.450 62.300 -0.053 0.000 0.877 78 V CB 1.610 33.392 31.823 -0.068 0.000 0.996 78 V HN 0.993 nan 8.190 nan 0.000 0.425 79 R N 5.174 125.691 120.500 0.029 0.000 2.297 79 R HA 0.596 4.936 4.340 -0.000 0.000 0.308 79 R C -0.951 175.398 176.300 0.082 0.000 1.029 79 R CA -0.514 55.616 56.100 0.049 0.000 0.929 79 R CB 1.023 31.352 30.300 0.048 0.000 1.046 79 R HN 0.789 nan 8.270 nan 0.000 0.461 80 L N 6.996 128.265 121.223 0.077 0.000 2.679 80 L HA 0.361 4.701 4.340 -0.000 0.000 0.238 80 L C -2.059 174.882 176.870 0.119 0.000 1.330 80 L CA -1.798 53.107 54.840 0.108 0.000 0.935 80 L CB 1.132 43.224 42.059 0.055 0.000 1.243 80 L HN 0.422 nan 8.230 nan 0.000 0.484 81 P HA -0.035 nan 4.420 nan 0.000 0.274 81 P C -1.238 176.156 177.300 0.156 0.000 1.231 81 P CA -0.100 63.067 63.100 0.111 0.000 0.790 81 P CB 0.859 32.599 31.700 0.066 0.000 0.951 82 Y N 3.317 123.633 120.300 0.028 0.000 2.593 82 Y HA 0.236 4.786 4.550 -0.000 0.000 0.331 82 Y C 1.276 177.186 175.900 0.016 0.000 0.986 82 Y CA -0.212 57.900 58.100 0.020 0.000 1.262 82 Y CB 0.053 38.514 38.460 0.002 0.000 1.098 82 Y HN 0.592 nan 8.280 nan 0.000 0.506 83 K N 1.524 121.730 120.400 -0.324 0.000 10.392 83 K HA -0.254 4.066 4.320 -0.000 0.000 0.519 83 K C -0.467 176.061 176.600 -0.120 0.000 0.376 83 K CA 1.914 58.028 56.287 -0.288 0.000 1.951 83 K CB -1.470 30.769 32.500 -0.436 0.000 0.744 83 K HN 0.391 nan 8.250 nan 0.000 1.160 89 D N 0.669 121.078 120.400 0.015 0.000 2.277 89 D HA -0.046 4.594 4.640 -0.000 0.000 0.208 89 D C 0.899 177.205 176.300 0.011 0.000 0.962 89 D CA 1.283 55.289 54.000 0.011 0.000 0.865 89 D CB 0.312 41.115 40.800 0.004 0.000 0.939 89 D HN 0.393 nan 8.370 nan 0.000 0.510 90 D N -0.603 119.804 120.400 0.011 0.000 2.117 90 D HA -0.010 4.630 4.640 -0.000 0.000 0.198 90 D C 1.962 178.277 176.300 0.026 0.000 0.982 90 D CA 1.303 55.309 54.000 0.009 0.000 0.828 90 D CB -0.246 40.558 40.800 0.007 0.000 0.967 90 D HN 0.259 nan 8.370 nan 0.000 0.464 91 A N 0.382 123.222 122.820 0.033 0.000 1.898 91 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 91 A C 2.064 179.677 177.584 0.048 0.000 1.181 91 A CA 1.158 53.222 52.037 0.045 0.000 0.620 91 A CB -0.382 18.644 19.000 0.043 0.000 0.819 91 A HN 0.089 nan 8.150 nan 0.000 0.442 92 Q N -0.894 118.929 119.800 0.038 0.000 2.079 92 Q HA -0.131 4.209 4.340 -0.000 0.000 0.200 92 Q C 2.097 178.126 176.000 0.049 0.000 0.974 92 Q CA 1.282 57.108 55.803 0.038 0.000 0.840 92 Q CB -0.676 28.078 28.738 0.027 0.000 0.898 92 Q HN 0.562 nan 8.270 nan 0.000 0.430 93 L N 0.729 121.977 121.223 0.042 0.000 2.083 93 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 93 L C 2.092 179.018 176.870 0.094 0.000 1.083 93 L CA 1.976 56.845 54.840 0.047 0.000 0.752 93 L CB -0.818 41.248 42.059 0.012 0.000 0.899 93 L HN 0.137 nan 8.230 nan 0.000 0.433 94 A N -0.785 122.095 122.820 0.099 0.000 1.898 94 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 94 A C 2.241 179.942 177.584 0.195 0.000 1.181 94 A CA 1.742 53.881 52.037 0.170 0.000 0.620 94 A CB -0.793 18.287 19.000 0.134 0.000 0.819 94 A HN 0.469 nan 8.150 nan 0.000 0.442 95 L N -0.727 120.569 121.223 0.122 0.000 2.083 95 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 95 L C 2.814 179.738 176.870 0.091 0.000 1.083 95 L CA 1.457 56.352 54.840 0.093 0.000 0.752 95 L CB -0.568 41.524 42.059 0.055 0.000 0.899 95 L HN 0.500 nan 8.230 nan 0.000 0.433 96 Q N -1.018 118.844 119.800 0.103 0.000 2.224 96 Q HA -0.206 4.134 4.340 -0.000 0.000 0.203 96 Q C 2.057 178.141 176.000 0.141 0.000 0.970 96 Q CA 1.454 57.315 55.803 0.097 0.000 0.865 96 Q CB -0.105 28.685 28.738 0.087 0.000 0.922 96 Q HN 0.453 nan 8.270 nan 0.000 0.445 97 F N 0.761 120.732 119.950 0.034 0.000 2.187 97 F HA -0.023 4.504 4.527 -0.000 0.000 0.295 97 F C 1.712 177.543 175.800 0.050 0.000 1.091 97 F CA 0.823 58.845 58.000 0.038 0.000 1.308 97 F CB -0.055 38.967 39.000 0.038 0.000 1.030 97 F HN -0.097 nan 8.300 nan 0.000 0.487 98 I N 0.074 120.556 120.570 -0.146 0.000 2.252 98 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 98 I C 0.580 176.630 176.117 -0.112 0.000 1.102 98 I CA 0.882 62.056 61.300 -0.211 0.000 1.385 98 I CB -0.513 37.525 38.000 0.063 0.000 1.064 98 I HN 0.112 nan 8.210 nan 0.000 0.414 99 Q N 0.235 120.018 119.800 -0.029 0.000 2.453 99 Q HA -0.163 4.177 4.340 -0.000 0.000 0.330 99 Q C -0.021 176.003 176.000 0.040 0.000 1.417 99 Q CA 0.773 56.574 55.803 -0.004 0.000 0.902 99 Q CB -1.753 26.965 28.738 -0.032 0.000 1.154 99 Q HN 0.554 nan 8.270 nan 0.000 0.395 100 A N 0.215 123.078 122.820 0.072 0.000 2.366 100 A HA 0.247 4.567 4.320 -0.000 0.000 0.249 100 A C 1.190 178.796 177.584 0.036 0.000 1.084 100 A CA 0.093 52.198 52.037 0.113 0.000 0.794 100 A CB 0.435 19.400 19.000 -0.060 0.000 1.034 100 A HN 0.245 nan 8.150 nan 0.000 0.491 101 D N -0.076 120.356 120.400 0.055 0.000 2.104 101 D HA -0.076 4.564 4.640 -0.000 0.000 0.194 101 D C 0.397 176.683 176.300 -0.023 0.000 0.994 101 D CA 1.613 55.628 54.000 0.025 0.000 0.830 101 D CB 0.082 40.912 40.800 0.050 0.000 0.959 101 D HN 0.647 nan 8.370 nan 0.000 0.452 102 Q N -0.721 119.031 119.800 -0.080 0.000 2.347 102 Q HA 0.483 4.822 4.340 -0.000 0.000 0.271 102 Q C -1.193 174.726 176.000 -0.136 0.000 1.064 102 Q CA -0.413 55.337 55.803 -0.088 0.000 0.800 102 Q CB 2.912 31.601 28.738 -0.081 0.000 1.304 102 Q HN -0.152 nan 8.270 nan 0.000 0.438 103 S N 1.930 117.580 115.700 -0.083 0.000 2.707 103 S HA 0.509 4.979 4.470 -0.000 0.000 0.312 103 S C -1.011 173.567 174.600 -0.037 0.000 1.116 103 S CA -0.463 57.692 58.200 -0.075 0.000 1.078 103 S CB 0.704 63.878 63.200 -0.043 0.000 0.997 103 S HN 0.363 nan 8.310 nan 0.000 0.477 104 V N 4.046 123.942 119.914 -0.030 0.000 2.472 104 V HA 0.769 4.889 4.120 -0.000 0.000 0.290 104 V C 0.415 176.542 176.094 0.056 0.000 1.037 104 V CA -0.803 61.510 62.300 0.022 0.000 0.908 104 V CB 1.425 33.276 31.823 0.046 0.000 0.985 104 V HN 0.972 nan 8.190 nan 0.000 0.454 105 A N 4.907 127.767 122.820 0.066 0.000 2.280 105 A HA 0.716 5.036 4.320 -0.000 0.000 0.320 105 A C -0.983 176.674 177.584 0.121 0.000 1.366 105 A CA -0.199 51.883 52.037 0.074 0.000 0.938 105 A CB -0.089 18.929 19.000 0.030 0.000 1.157 105 A HN 0.706 nan 8.150 nan 0.000 0.536 106 F N 3.236 123.184 119.950 -0.003 0.000 2.434 106 F HA 0.271 4.798 4.527 -0.000 0.000 0.367 106 F C -0.138 175.670 175.800 0.013 0.000 1.093 106 F CA -1.013 56.989 58.000 0.003 0.000 1.085 106 F CB 0.905 39.907 39.000 0.003 0.000 1.322 106 F HN 0.583 nan 8.300 nan 0.000 0.452 107 D N 5.603 126.030 120.400 0.045 0.000 2.383 107 D HA 0.046 4.686 4.640 -0.000 0.000 0.252 107 D C 1.285 177.679 176.300 0.157 0.000 1.166 107 D CA 0.176 54.221 54.000 0.075 0.000 0.879 107 D CB 0.890 41.672 40.800 -0.031 0.000 1.164 107 D HN 0.706 nan 8.370 nan 0.000 0.462 108 I N 1.139 121.862 120.570 0.255 0.000 3.793 108 I HA 0.165 4.335 4.170 -0.000 0.000 0.315 108 I C 1.718 177.993 176.117 0.264 0.000 1.275 108 I CA -0.262 61.216 61.300 0.297 0.000 1.214 108 I CB 0.216 38.369 38.000 0.255 0.000 1.018 108 I HN 0.240 nan 8.210 nan 0.000 0.439 109 A N 2.470 125.408 122.820 0.198 0.000 1.892 109 A HA -0.252 4.067 4.320 -0.000 0.000 0.218 109 A C 2.626 180.296 177.584 0.144 0.000 1.188 109 A CA 2.639 54.768 52.037 0.152 0.000 0.631 109 A CB -1.106 17.792 19.000 -0.170 0.000 0.822 109 A HN 0.679 nan 8.150 nan 0.000 0.447 110 S N -1.142 114.601 115.700 0.073 0.000 2.399 110 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 110 S C 1.807 176.471 174.600 0.107 0.000 1.022 110 S CA 2.011 60.250 58.200 0.064 0.000 0.983 110 S CB -1.067 62.143 63.200 0.016 0.000 0.803 110 S HN 0.517 nan 8.310 nan 0.000 0.480 111 T N 1.998 116.635 114.554 0.139 0.000 2.809 111 T HA 0.081 4.431 4.350 -0.000 0.000 0.260 111 T C 1.948 176.753 174.700 0.176 0.000 1.039 111 T CA 1.184 63.376 62.100 0.153 0.000 1.141 111 T CB -0.542 68.426 68.868 0.167 0.000 0.869 111 T HN 0.269 nan 8.240 nan 0.000 0.437 112 V N 2.360 122.385 119.914 0.185 0.000 2.332 112 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 112 V C 2.300 178.526 176.094 0.220 0.000 1.055 112 V CA 1.806 64.210 62.300 0.172 0.000 1.038 112 V CB -0.567 31.327 31.823 0.119 0.000 0.651 112 V HN 0.417 nan 8.190 nan 0.000 0.450 113 D N 0.201 120.738 120.400 0.227 0.000 2.178 113 D HA -0.067 4.573 4.640 -0.000 0.000 0.202 113 D C 2.197 178.574 176.300 0.130 0.000 0.974 113 D CA 1.475 55.581 54.000 0.177 0.000 0.841 113 D CB -0.289 40.601 40.800 0.150 0.000 0.953 113 D HN 0.445 nan 8.370 nan 0.000 0.478 114 A N 0.321 123.222 122.820 0.134 0.000 1.898 114 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 114 A C 2.066 179.717 177.584 0.112 0.000 1.181 114 A CA 0.852 52.952 52.037 0.104 0.000 0.620 114 A CB -0.887 18.177 19.000 0.106 0.000 0.819 114 A HN 0.243 nan 8.150 nan 0.000 0.442 115 F N 1.300 121.284 119.950 0.056 0.000 2.113 115 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 115 F C 2.567 178.418 175.800 0.084 0.000 1.103 115 F CA 1.882 59.918 58.000 0.060 0.000 1.248 115 F CB -0.452 38.569 39.000 0.034 0.000 0.999 115 F HN 0.193 nan 8.300 nan 0.000 0.475 116 S N 0.544 116.285 115.700 0.070 0.000 2.359 116 S HA -0.245 4.225 4.470 -0.000 0.000 0.224 116 S C 1.737 176.317 174.600 -0.034 0.000 1.035 116 S CA 1.754 59.955 58.200 0.001 0.000 1.018 116 S CB -0.843 62.407 63.200 0.083 0.000 0.876 116 S HN 0.543 nan 8.310 nan 0.000 0.448 117 N N 0.574 119.269 118.700 -0.008 0.000 2.104 117 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 117 N C 1.982 177.458 175.510 -0.058 0.000 1.024 117 N CA 1.156 54.199 53.050 -0.011 0.000 0.853 117 N CB -0.135 38.357 38.487 0.008 0.000 1.008 117 N HN 0.298 nan 8.380 nan 0.000 0.424 118 Q N 0.434 120.167 119.800 -0.112 0.000 2.046 118 Q HA -0.167 4.173 4.340 -0.000 0.000 0.200 118 Q C 1.798 177.669 176.000 -0.215 0.000 0.975 118 Q CA 1.368 57.081 55.803 -0.150 0.000 0.836 118 Q CB -0.388 28.255 28.738 -0.159 0.000 0.896 118 Q HN 0.446 nan 8.270 nan 0.000 0.428 119 Y N 1.191 121.221 120.300 -0.450 0.000 2.097 119 Y HA -0.197 4.353 4.550 -0.000 0.000 0.282 119 Y C 1.737 177.521 175.900 -0.194 0.000 1.152 119 Y CA 2.312 60.172 58.100 -0.400 0.000 1.136 119 Y CB -0.070 38.047 38.460 -0.572 0.000 0.975 119 Y HN 0.253 nan 8.280 nan 0.000 0.498 120 E N -0.466 119.777 120.200 0.071 0.000 2.204 120 E HA -0.204 4.145 4.350 -0.000 0.000 0.195 120 E C 1.788 178.356 176.600 -0.054 0.000 0.990 120 E CA 0.932 57.367 56.400 0.059 0.000 0.821 120 E CB -0.162 29.588 29.700 0.083 0.000 0.750 120 E HN 0.517 nan 8.360 nan 0.000 0.477 121 N N 0.501 119.149 118.700 -0.086 0.000 2.251 121 N HA -0.018 4.722 4.740 -0.000 0.000 0.181 121 N C 1.885 177.322 175.510 -0.123 0.000 1.019 121 N CA 0.686 53.686 53.050 -0.084 0.000 0.862 121 N CB 0.096 38.543 38.487 -0.067 0.000 0.992 121 N HN 0.161 nan 8.380 nan 0.000 0.429 122 L N -0.057 121.053 121.223 -0.189 0.000 2.209 122 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 122 L C 1.504 178.229 176.870 -0.242 0.000 1.094 122 L CA 0.568 55.289 54.840 -0.199 0.000 0.790 122 L CB -0.080 41.854 42.059 -0.208 0.000 0.932 122 L HN 0.045 nan 8.230 nan 0.000 0.447 123 L N -0.864 120.132 121.223 -0.379 0.000 2.554 123 L HA 0.059 4.399 4.340 -0.000 0.000 0.225 123 L C 0.268 177.032 176.870 -0.177 0.000 1.104 123 L CA 0.349 54.977 54.840 -0.354 0.000 0.866 123 L CB -0.170 41.473 42.059 -0.694 0.000 1.047 123 L HN 0.160 nan 8.230 nan 0.000 0.468 124 D N 1.333 121.651 120.400 -0.136 0.000 2.746 124 D HA -0.223 4.417 4.640 -0.000 0.000 0.241 124 D C -0.062 176.238 176.300 -0.001 0.000 1.140 124 D CA 1.185 55.154 54.000 -0.051 0.000 0.707 124 D CB -0.485 40.291 40.800 -0.040 0.000 1.034 124 D HN 0.671 nan 8.370 nan 0.000 0.423 125 E N -1.869 118.353 120.200 0.038 0.000 2.396 125 E HA 0.480 4.830 4.350 -0.000 0.000 0.280 125 E C -1.099 175.599 176.600 0.163 0.000 1.065 125 E CA -0.854 55.610 56.400 0.107 0.000 0.831 125 E CB 0.472 30.256 29.700 0.140 0.000 1.272 125 E HN 0.142 nan 8.360 nan 0.000 0.443 126 S N 1.597 117.384 115.700 0.145 0.000 2.554 126 S HA 0.458 4.928 4.470 -0.000 0.000 0.278 126 S C 0.262 174.921 174.600 0.098 0.000 1.242 126 S CA -0.929 57.346 58.200 0.126 0.000 1.051 126 S CB 0.561 63.821 63.200 0.100 0.000 0.986 126 S HN 0.497 nan 8.310 nan 0.000 0.502 127 L N 3.616 124.858 121.223 0.031 0.000 2.410 127 L HA 0.218 4.558 4.340 -0.000 0.000 0.273 127 L C 1.338 178.168 176.870 -0.066 0.000 1.144 127 L CA -0.442 54.338 54.840 -0.099 0.000 0.863 127 L CB 0.569 42.527 42.059 -0.168 0.000 1.140 127 L HN 0.976 nan 8.230 nan 0.000 0.463 128 T N -1.594 112.896 114.554 -0.107 0.000 2.813 128 T HA 0.043 4.393 4.350 -0.000 0.000 0.297 128 T C 0.855 175.525 174.700 -0.050 0.000 1.036 128 T CA -0.844 61.191 62.100 -0.109 0.000 1.044 128 T CB 1.030 69.739 68.868 -0.265 0.000 0.993 128 T HN 0.498 nan 8.240 nan 0.000 0.535 129 D N -0.001 120.408 120.400 0.016 0.000 2.123 129 D HA -0.086 4.554 4.640 -0.000 0.000 0.196 129 D C 1.434 177.709 176.300 -0.042 0.000 0.992 129 D CA 1.123 55.125 54.000 0.004 0.000 0.833 129 D CB -0.419 40.435 40.800 0.089 0.000 0.954 129 D HN 0.612 nan 8.370 nan 0.000 0.455 130 F N 1.781 121.689 119.950 -0.070 0.000 2.102 130 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 130 F C 1.980 177.703 175.800 -0.129 0.000 1.105 130 F CA 1.187 59.150 58.000 -0.061 0.000 1.239 130 F CB -0.100 38.792 39.000 -0.181 0.000 0.991 130 F HN -0.125 nan 8.300 nan 0.000 0.474 131 N N 0.465 119.160 118.700 -0.009 0.000 2.244 131 N HA -0.176 4.564 4.740 -0.000 0.000 0.183 131 N C 1.834 177.171 175.510 -0.289 0.000 1.016 131 N CA 1.033 54.010 53.050 -0.123 0.000 0.866 131 N CB -0.433 38.014 38.487 -0.068 0.000 0.980 131 N HN 0.373 nan 8.380 nan 0.000 0.430 132 K N 0.769 120.990 120.400 -0.298 0.000 2.155 132 K HA -0.026 4.294 4.320 -0.000 0.000 0.203 132 K C 1.947 178.224 176.600 -0.539 0.000 1.052 132 K CA 0.990 57.076 56.287 -0.335 0.000 0.948 132 K CB -0.179 32.163 32.500 -0.262 0.000 0.728 132 K HN 0.109 nan 8.250 nan 0.000 0.448 133 G N 1.075 109.387 108.800 -0.813 0.000 2.422 133 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 133 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 133 G C 1.344 175.480 174.900 -1.273 0.000 1.146 133 G CA 0.639 44.847 45.100 -1.486 0.000 0.769 133 G HN 0.280 nan 8.290 nan 0.000 0.547 134 N N 0.159 118.339 118.700 -0.868 0.000 2.270 134 N HA -0.053 4.687 4.740 -0.000 0.000 0.181 134 N C 2.347 177.657 175.510 -0.334 0.000 1.016 134 N CA 0.708 53.508 53.050 -0.416 0.000 0.870 134 N CB -0.147 38.202 38.487 -0.231 0.000 0.979 134 N HN 0.177 nan 8.380 nan 0.000 0.431 135 V N 1.856 121.551 119.914 -0.366 0.000 2.295 135 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 135 V C 2.205 178.114 176.094 -0.308 0.000 1.049 135 V CA 1.501 63.594 62.300 -0.345 0.000 1.024 135 V CB -0.292 31.343 31.823 -0.313 0.000 0.648 135 V HN 0.291 nan 8.190 nan 0.000 0.447 136 K N 0.168 120.362 120.400 -0.343 0.000 2.026 136 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 136 K C 2.315 178.796 176.600 -0.198 0.000 1.048 136 K CA 1.530 57.645 56.287 -0.287 0.000 0.929 136 K CB -0.453 31.818 32.500 -0.382 0.000 0.713 136 K HN 0.472 nan 8.250 nan 0.000 0.439 137 A N 1.672 124.366 122.820 -0.211 0.000 1.902 137 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 137 A C 2.091 179.625 177.584 -0.084 0.000 1.181 137 A CA 1.411 53.385 52.037 -0.106 0.000 0.623 137 A CB -0.401 18.567 19.000 -0.053 0.000 0.818 137 A HN 0.220 nan 8.150 nan 0.000 0.443 138 R N -0.728 119.699 120.500 -0.121 0.000 2.092 138 R HA -0.017 4.322 4.340 -0.000 0.000 0.231 138 R C 1.816 178.060 176.300 -0.094 0.000 1.119 138 R CA 1.214 57.252 56.100 -0.103 0.000 0.970 138 R CB -0.287 29.924 30.300 -0.148 0.000 0.864 138 R HN 0.423 nan 8.270 nan 0.000 0.440 139 I N 0.810 121.308 120.570 -0.119 0.000 2.394 139 I HA -0.195 3.975 4.170 -0.000 0.000 0.251 139 I C 2.096 178.178 176.117 -0.058 0.000 1.136 139 I CA 1.315 62.566 61.300 -0.082 0.000 1.425 139 I CB -0.745 37.214 38.000 -0.068 0.000 1.079 139 I HN 0.160 nan 8.210 nan 0.000 0.425 140 R N -0.387 120.079 120.500 -0.056 0.000 2.092 140 R HA -0.108 4.232 4.340 -0.000 0.000 0.231 140 R C 2.143 178.413 176.300 -0.050 0.000 1.119 140 R CA 1.094 57.161 56.100 -0.055 0.000 0.970 140 R CB -0.121 30.160 30.300 -0.032 0.000 0.864 140 R HN 0.218 nan 8.270 nan 0.000 0.440 141 M N 0.021 119.618 119.600 -0.004 0.000 2.200 141 M HA -0.078 4.402 4.480 -0.000 0.000 0.265 141 M C 2.288 178.666 176.300 0.129 0.000 1.066 141 M CA 1.141 56.491 55.300 0.083 0.000 1.127 141 M CB -0.559 32.118 32.600 0.129 0.000 1.379 141 M HN -0.047 nan 8.290 nan 0.000 0.420 142 V N 0.308 120.245 119.914 0.038 0.000 2.332 142 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 142 V C 2.352 178.437 176.094 -0.015 0.000 1.055 142 V CA 2.169 64.487 62.300 0.029 0.000 1.038 142 V CB -1.147 30.666 31.823 -0.017 0.000 0.651 142 V HN 0.461 nan 8.190 nan 0.000 0.450 143 T N -0.610 113.864 114.554 -0.133 0.000 2.708 143 T HA -0.260 4.090 4.350 -0.000 0.000 0.266 143 T C 1.913 176.465 174.700 -0.245 0.000 1.037 143 T CA 1.715 63.611 62.100 -0.339 0.000 1.146 143 T CB -0.266 68.216 68.868 -0.644 0.000 0.865 143 T HN 0.553 nan 8.240 nan 0.000 0.435 144 Q N -0.394 119.308 119.800 -0.164 0.000 2.084 144 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 144 Q C 2.021 177.924 176.000 -0.163 0.000 0.978 144 Q CA 1.440 57.144 55.803 -0.166 0.000 0.844 144 Q CB -0.291 28.346 28.738 -0.169 0.000 0.898 144 Q HN 0.604 nan 8.270 nan 0.000 0.426 145 Y N 0.033 120.303 120.300 -0.050 0.000 2.352 145 Y HA -0.158 4.392 4.550 -0.000 0.000 0.292 145 Y C 2.298 178.181 175.900 -0.028 0.000 1.136 145 Y CA 0.795 58.882 58.100 -0.023 0.000 1.227 145 Y CB -0.063 38.389 38.460 -0.014 0.000 0.991 145 Y HN 0.156 nan 8.280 nan 0.000 0.545 146 A N 0.081 122.948 122.820 0.079 0.000 1.872 146 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 146 A C 2.148 179.740 177.584 0.013 0.000 1.187 146 A CA 1.439 53.501 52.037 0.041 0.000 0.614 146 A CB -0.855 18.151 19.000 0.011 0.000 0.826 146 A HN 0.442 nan 8.150 nan 0.000 0.442 147 I N -0.215 120.335 120.570 -0.034 0.000 2.179 147 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 147 I C 2.727 178.830 176.117 -0.022 0.000 1.088 147 I CA 1.159 62.438 61.300 -0.034 0.000 1.357 147 I CB -0.708 37.249 38.000 -0.071 0.000 1.051 147 I HN 0.397 nan 8.210 nan 0.000 0.409 148 G N 0.579 109.357 108.800 -0.037 0.000 2.446 148 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 148 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 148 G C 1.716 176.624 174.900 0.013 0.000 1.168 148 G CA 0.892 45.975 45.100 -0.029 0.000 0.771 148 G HN 0.502 nan 8.290 nan 0.000 0.551 149 G N -0.354 108.475 108.800 0.048 0.000 2.408 149 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 149 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 149 G C 1.797 176.716 174.900 0.030 0.000 1.150 149 G CA 0.838 45.972 45.100 0.056 0.000 0.776 149 G HN 0.389 nan 8.290 nan 0.000 0.542 150 Q N -0.113 119.701 119.800 0.024 0.000 2.297 150 Q HA 0.027 4.367 4.340 -0.000 0.000 0.204 150 Q C 1.578 177.583 176.000 0.007 0.000 0.962 150 Q CA 0.780 56.594 55.803 0.018 0.000 0.879 150 Q CB 0.148 28.899 28.738 0.022 0.000 0.947 150 Q HN 0.333 nan 8.270 nan 0.000 0.462 151 K N -1.044 119.357 120.400 0.000 0.000 2.402 151 K HA 0.188 4.508 4.320 -0.000 0.000 0.204 151 K C 0.648 177.237 176.600 -0.019 0.000 1.056 151 K CA 0.410 56.691 56.287 -0.009 0.000 1.069 151 K CB 1.186 33.678 32.500 -0.013 0.000 0.888 151 K HN 0.219 nan 8.250 nan 0.000 0.546 152 G N 2.234 111.025 108.800 -0.015 0.000 2.221 152 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.265 152 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.265 152 G C -0.073 174.797 174.900 -0.050 0.000 1.041 152 G CA 0.263 45.347 45.100 -0.027 0.000 0.807 152 G HN 0.192 nan 8.290 nan 0.000 0.502 153 L N -0.976 120.223 121.223 -0.040 0.000 2.334 153 L HA 0.725 5.065 4.340 -0.000 0.000 0.270 153 L C 0.890 177.741 176.870 -0.031 0.000 1.018 153 L CA -1.308 53.496 54.840 -0.060 0.000 0.811 153 L CB 1.403 43.447 42.059 -0.024 0.000 1.271 153 L HN -0.007 nan 8.230 nan 0.000 0.443 154 L N 1.468 122.677 121.223 -0.023 0.000 2.312 154 L HA 0.402 4.742 4.340 -0.000 0.000 0.281 154 L C -0.402 176.526 176.870 0.097 0.000 1.070 154 L CA -0.808 54.076 54.840 0.074 0.000 0.805 154 L CB 1.762 43.926 42.059 0.175 0.000 1.174 154 L HN 0.245 nan 8.230 nan 0.000 0.434 155 V N 4.575 124.467 119.914 -0.038 0.000 2.432 155 V HA 0.249 4.369 4.120 -0.000 0.000 0.271 155 V C 0.442 176.537 176.094 0.001 0.000 1.046 155 V CA -0.213 62.001 62.300 -0.142 0.000 0.945 155 V CB 1.138 32.595 31.823 -0.610 0.000 0.992 155 V HN 0.471 nan 8.190 nan 0.000 0.471 156 I N 4.367 124.972 120.570 0.059 0.000 2.395 156 I HA 0.478 4.648 4.170 -0.000 0.000 0.289 156 I C 0.992 177.126 176.117 0.030 0.000 1.023 156 I CA 0.299 61.629 61.300 0.049 0.000 1.350 156 I CB 1.234 39.240 38.000 0.010 0.000 1.409 156 I HN 0.708 nan 8.210 nan 0.000 0.507 157 G N 2.325 111.149 108.800 0.040 0.000 2.454 157 G HA2 0.514 4.474 3.960 -0.000 0.000 0.329 157 G HA3 0.514 4.474 3.960 -0.000 0.000 0.329 157 G C 0.224 175.143 174.900 0.033 0.000 1.177 157 G CA -0.308 44.816 45.100 0.041 0.000 0.951 157 G HN 0.637 nan 8.290 nan 0.000 0.485 158 T N -2.291 112.276 114.554 0.022 0.000 3.111 158 T HA 0.217 4.567 4.350 -0.000 0.000 0.284 158 T C 0.022 174.732 174.700 0.017 0.000 0.983 158 T CA -0.234 61.879 62.100 0.022 0.000 0.900 158 T CB 0.483 69.366 68.868 0.025 0.000 1.132 158 T HN 0.371 nan 8.240 nan 0.000 0.531 159 D N 0.976 121.359 120.400 -0.027 0.000 2.506 159 D HA 0.226 4.866 4.640 -0.000 0.000 0.272 159 D C 0.356 176.635 176.300 -0.035 0.000 1.214 159 D CA -0.112 53.827 54.000 -0.101 0.000 1.067 159 D CB 0.423 41.049 40.800 -0.290 0.000 1.117 159 D HN 0.251 nan 8.370 nan 0.000 0.578 160 H N -2.238 116.906 119.070 0.123 0.000 2.839 160 H HA -0.141 4.415 4.556 -0.000 0.000 0.298 160 H C -0.211 175.188 175.328 0.119 0.000 1.224 160 H CA 0.584 56.712 56.048 0.133 0.000 1.144 160 H CB -2.141 27.692 29.762 0.119 0.000 1.372 160 H HN 0.391 nan 8.280 nan 0.000 0.408 161 A N 0.116 123.058 122.820 0.203 0.000 2.425 161 A HA 0.599 4.919 4.320 -0.000 0.000 0.242 161 A C 1.720 179.412 177.584 0.180 0.000 1.077 161 A CA 0.518 52.652 52.037 0.162 0.000 0.781 161 A CB 0.321 19.411 19.000 0.150 0.000 1.020 161 A HN 0.558 nan 8.150 nan 0.000 0.494 162 A N 1.007 123.913 122.820 0.143 0.000 1.903 162 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 162 A C 1.732 179.419 177.584 0.171 0.000 1.191 162 A CA 2.469 54.588 52.037 0.135 0.000 0.638 162 A CB -0.786 18.270 19.000 0.094 0.000 0.823 162 A HN 0.898 nan 8.150 nan 0.000 0.451 163 E N -0.159 120.157 120.200 0.192 0.000 2.110 163 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 163 E C 2.206 178.974 176.600 0.279 0.000 0.988 163 E CA 1.293 57.831 56.400 0.231 0.000 0.804 163 E CB -0.424 29.420 29.700 0.240 0.000 0.745 163 E HN 0.629 nan 8.360 nan 0.000 0.458 164 A N 0.412 123.389 122.820 0.261 0.000 1.872 164 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 164 A C 2.443 180.204 177.584 0.295 0.000 1.187 164 A CA 1.202 53.391 52.037 0.253 0.000 0.614 164 A CB -0.685 18.468 19.000 0.254 0.000 0.826 164 A HN 0.148 nan 8.150 nan 0.000 0.442 165 V N 0.115 120.213 119.914 0.307 0.000 2.469 165 V HA -0.222 3.898 4.120 -0.000 0.000 0.251 165 V C 2.577 178.893 176.094 0.370 0.000 1.064 165 V CA 2.372 64.875 62.300 0.338 0.000 1.066 165 V CB -1.223 30.726 31.823 0.209 0.000 0.667 165 V HN 0.598 nan 8.190 nan 0.000 0.461 166 T N -0.579 114.170 114.554 0.324 0.000 2.995 166 T HA 0.161 4.511 4.350 -0.000 0.000 0.269 166 T C 1.467 176.319 174.700 0.254 0.000 1.091 166 T CA 1.330 63.673 62.100 0.405 0.000 1.128 166 T CB 0.094 69.178 68.868 0.361 0.000 0.891 166 T HN 0.794 nan 8.240 nan 0.000 0.492 167 G N 0.386 109.139 108.800 -0.080 0.000 2.175 167 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.182 167 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.182 167 G C -0.165 173.948 174.900 -1.312 0.000 1.003 167 G CA -0.772 43.605 45.100 -1.206 0.000 0.666 167 G HN 0.424 nan 8.290 nan 0.000 0.506 168 F N -0.556 119.141 119.950 -0.421 0.000 2.561 168 F HA 0.717 5.244 4.527 -0.000 0.000 0.321 168 F C 0.959 176.592 175.800 -0.277 0.000 1.065 168 F CA -1.527 56.162 58.000 -0.519 0.000 0.934 168 F CB 0.926 39.572 39.000 -0.590 0.000 1.215 168 F HN 0.028 nan 8.300 nan 0.000 0.471 169 F N -0.324 119.617 119.950 -0.016 0.000 2.969 169 F HA -0.225 4.302 4.527 -0.000 0.000 0.273 169 F C 0.439 176.255 175.800 0.026 0.000 0.986 169 F CA 0.037 58.036 58.000 -0.003 0.000 0.926 169 F CB -2.362 36.622 39.000 -0.026 0.000 0.887 169 F HN 0.385 nan 8.300 nan 0.000 0.816 170 T N 0.661 115.264 114.554 0.081 0.000 2.926 170 T HA 0.342 4.692 4.350 -0.000 0.000 0.307 170 T C 0.567 175.285 174.700 0.029 0.000 1.059 170 T CA -0.411 61.742 62.100 0.088 0.000 1.122 170 T CB 1.248 70.172 68.868 0.093 0.000 0.972 170 T HN 0.205 nan 8.240 nan 0.000 0.545 171 K N 0.928 121.343 120.400 0.025 0.000 2.185 171 K HA 0.491 4.811 4.320 -0.000 0.000 0.240 171 K C -0.285 176.270 176.600 -0.075 0.000 0.983 171 K CA -0.680 55.584 56.287 -0.038 0.000 0.873 171 K CB 1.180 33.700 32.500 0.032 0.000 1.118 171 K HN 0.430 nan 8.250 nan 0.000 0.441 172 F N 0.646 120.566 119.950 -0.049 0.000 2.440 172 F HA 0.278 4.805 4.527 -0.000 0.000 0.323 172 F C 1.368 177.110 175.800 -0.096 0.000 1.192 172 F CA 1.184 59.099 58.000 -0.142 0.000 1.252 172 F CB 0.859 39.730 39.000 -0.216 0.000 1.214 172 F HN 0.756 nan 8.300 nan 0.000 0.578 173 G N 1.737 110.612 108.800 0.124 0.000 2.712 173 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.683 173 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.683 173 G C -0.396 174.526 174.900 0.037 0.000 1.320 173 G CA -0.175 44.948 45.100 0.039 0.000 0.847 173 G HN 0.832 nan 8.290 nan 0.000 0.553 174 D N -1.078 119.338 120.400 0.026 0.000 2.350 174 D HA 0.385 5.025 4.640 -0.000 0.000 0.213 174 D C 1.950 178.276 176.300 0.043 0.000 1.031 174 D CA 1.316 55.345 54.000 0.049 0.000 0.861 174 D CB -0.176 40.652 40.800 0.047 0.000 0.926 174 D HN 2.248 nan 8.370 nan 0.000 0.520 175 G N -0.376 108.407 108.800 -0.028 0.000 2.162 175 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.260 175 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.260 175 G C 0.675 175.578 174.900 0.005 0.000 0.976 175 G CA 0.115 45.105 45.100 -0.183 0.000 0.655 175 G HN 0.797 nan 8.290 nan 0.000 0.533 176 G N -0.297 108.575 108.800 0.121 0.000 2.442 176 G HA2 0.762 4.722 3.960 -0.000 0.000 0.249 176 G HA3 0.762 4.722 3.960 -0.000 0.000 0.249 176 G C 0.140 175.184 174.900 0.240 0.000 1.263 176 G CA 1.021 46.235 45.100 0.190 0.000 0.846 176 G HN 1.778 nan 8.290 nan 0.000 0.555 177 A N 1.550 124.528 122.820 0.264 0.000 2.540 177 A HA 0.606 4.926 4.320 -0.000 0.000 0.291 177 A C 0.261 177.988 177.584 0.238 0.000 1.083 177 A CA -0.418 51.771 52.037 0.253 0.000 0.650 177 A CB 0.604 19.684 19.000 0.135 0.000 1.292 177 A HN 0.441 nan 8.150 nan 0.000 0.435 178 D N -0.396 120.114 120.400 0.183 0.000 2.271 178 D HA 0.224 4.864 4.640 -0.000 0.000 0.206 178 D C 0.109 176.437 176.300 0.047 0.000 0.967 178 D CA 1.296 55.403 54.000 0.178 0.000 0.867 178 D CB 0.317 41.243 40.800 0.210 0.000 0.960 178 D HN 0.352 nan 8.370 nan 0.000 0.509 179 L N 0.314 121.555 121.223 0.030 0.000 2.466 179 L HA 0.385 4.725 4.340 -0.000 0.000 0.258 179 L C -1.206 175.715 176.870 0.085 0.000 0.973 179 L CA -0.569 54.256 54.840 -0.025 0.000 0.826 179 L CB 2.944 44.950 42.059 -0.089 0.000 1.372 179 L HN -0.274 nan 8.230 nan 0.000 0.409 180 L N 4.166 125.474 121.223 0.141 0.000 2.457 180 L HA 0.310 4.650 4.340 -0.000 0.000 0.252 180 L C -1.629 175.253 176.870 0.021 0.000 1.132 180 L CA -1.128 53.761 54.840 0.081 0.000 0.938 180 L CB 1.472 43.570 42.059 0.064 0.000 1.246 180 L HN 0.384 nan 8.230 nan 0.000 0.476 181 P HA -0.083 nan 4.420 nan 0.000 0.230 181 P C 0.962 178.171 177.300 -0.151 0.000 1.158 181 P CA 0.846 63.935 63.100 -0.017 0.000 0.769 181 P CB 0.517 32.261 31.700 0.073 0.000 0.807 182 L N -0.843 120.318 121.223 -0.103 0.000 2.667 182 L HA 0.158 4.498 4.340 -0.000 0.000 0.232 182 L C 0.518 177.330 176.870 -0.096 0.000 1.138 182 L CA -0.077 54.710 54.840 -0.089 0.000 0.921 182 L CB -0.706 41.329 42.059 -0.040 0.000 1.180 182 L HN -0.187 nan 8.230 nan 0.000 0.487 183 T N 0.936 115.400 114.554 -0.150 0.000 2.908 183 T HA 0.235 4.585 4.350 -0.000 0.000 0.301 183 T C 1.265 175.892 174.700 -0.123 0.000 1.019 183 T CA 1.206 63.226 62.100 -0.133 0.000 1.152 183 T CB 0.926 69.656 68.868 -0.229 0.000 0.966 183 T HN 0.627 nan 8.240 nan 0.000 0.540 184 G N 2.551 111.332 108.800 -0.032 0.000 2.234 184 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.235 184 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.235 184 G C 0.058 174.953 174.900 -0.007 0.000 0.997 184 G CA -0.430 44.673 45.100 0.005 0.000 0.623 184 G HN 0.657 nan 8.290 nan 0.000 0.514 185 L N 2.255 123.465 121.223 -0.022 0.000 2.334 185 L HA 0.594 4.934 4.340 -0.000 0.000 0.277 185 L C 1.414 178.285 176.870 0.001 0.000 1.075 185 L CA -0.214 54.612 54.840 -0.023 0.000 0.804 185 L CB 1.499 43.533 42.059 -0.041 0.000 1.174 185 L HN 0.391 nan 8.230 nan 0.000 0.438 186 T N -1.557 112.996 114.554 -0.002 0.000 2.824 186 T HA 0.179 4.529 4.350 -0.000 0.000 0.277 186 T C 0.860 175.561 174.700 0.001 0.000 0.975 186 T CA -0.721 61.393 62.100 0.023 0.000 0.966 186 T CB 1.555 70.435 68.868 0.021 0.000 1.054 186 T HN 0.488 nan 8.240 nan 0.000 0.533 187 K N 0.509 120.920 120.400 0.019 0.000 2.057 187 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 187 K C 2.498 179.029 176.600 -0.114 0.000 1.049 187 K CA 1.751 57.992 56.287 -0.078 0.000 0.931 187 K CB -0.363 32.015 32.500 -0.203 0.000 0.714 187 K HN 0.759 nan 8.250 nan 0.000 0.440 188 R N -0.015 120.437 120.500 -0.080 0.000 2.115 188 R HA -0.045 4.295 4.340 -0.000 0.000 0.226 188 R C 2.013 178.250 176.300 -0.105 0.000 1.100 188 R CA 1.408 57.450 56.100 -0.097 0.000 0.980 188 R CB -0.398 29.864 30.300 -0.062 0.000 0.875 188 R HN 0.243 nan 8.270 nan 0.000 0.445 189 Q N 0.487 120.239 119.800 -0.079 0.000 2.167 189 Q HA -0.011 4.329 4.340 -0.000 0.000 0.202 189 Q C 2.217 178.156 176.000 -0.103 0.000 0.970 189 Q CA 1.329 57.083 55.803 -0.082 0.000 0.855 189 Q CB -0.067 28.636 28.738 -0.058 0.000 0.911 189 Q HN 0.655 nan 8.270 nan 0.000 0.438 190 G N 0.970 109.709 108.800 -0.102 0.000 2.408 190 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.217 190 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.217 190 G C 1.387 176.184 174.900 -0.172 0.000 1.150 190 G CA 0.475 45.510 45.100 -0.109 0.000 0.776 190 G HN 0.185 nan 8.290 nan 0.000 0.542 191 R N 0.374 120.739 120.500 -0.224 0.000 2.096 191 R HA 0.008 4.348 4.340 -0.000 0.000 0.235 191 R C 2.858 178.880 176.300 -0.462 0.000 1.127 191 R CA 1.357 57.215 56.100 -0.404 0.000 0.968 191 R CB -0.282 29.817 30.300 -0.334 0.000 0.861 191 R HN 0.306 nan 8.270 nan 0.000 0.440 192 A N 0.872 123.528 122.820 -0.274 0.000 1.930 192 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 192 A C 2.126 179.602 177.584 -0.180 0.000 1.175 192 A CA 0.978 52.887 52.037 -0.213 0.000 0.627 192 A CB -0.421 18.499 19.000 -0.134 0.000 0.815 192 A HN 0.273 nan 8.150 nan 0.000 0.443 193 L N -0.719 120.415 121.223 -0.148 0.000 2.056 193 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 193 L C 2.578 179.397 176.870 -0.084 0.000 1.078 193 L CA 1.212 55.997 54.840 -0.091 0.000 0.749 193 L CB -0.885 41.136 42.059 -0.062 0.000 0.901 193 L HN 0.385 nan 8.230 nan 0.000 0.433 194 L N -0.541 120.590 121.223 -0.154 0.000 2.079 194 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 194 L C 2.780 179.567 176.870 -0.138 0.000 1.081 194 L CA 1.252 56.008 54.840 -0.140 0.000 0.752 194 L CB -0.409 41.522 42.059 -0.214 0.000 0.896 194 L HN 0.387 nan 8.230 nan 0.000 0.433 195 Q N -0.459 119.183 119.800 -0.263 0.000 2.046 195 Q HA -0.262 4.078 4.340 -0.000 0.000 0.200 195 Q C 2.119 178.103 176.000 -0.028 0.000 0.975 195 Q CA 1.600 57.325 55.803 -0.129 0.000 0.836 195 Q CB -0.095 28.530 28.738 -0.188 0.000 0.896 195 Q HN 0.298 nan 8.270 nan 0.000 0.428 196 E N 1.106 121.282 120.200 -0.040 0.000 2.160 196 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 196 E C 1.535 178.162 176.600 0.045 0.000 0.991 196 E CA 0.993 57.392 56.400 -0.002 0.000 0.810 196 E CB -0.149 29.543 29.700 -0.015 0.000 0.742 196 E HN 0.309 nan 8.360 nan 0.000 0.466 197 L N -1.068 120.206 121.223 0.084 0.000 2.599 197 L HA 0.180 4.520 4.340 -0.000 0.000 0.230 197 L C 1.378 178.403 176.870 0.259 0.000 1.141 197 L CA 0.405 55.359 54.840 0.189 0.000 0.877 197 L CB -0.222 42.037 42.059 0.333 0.000 1.009 197 L HN 0.413 nan 8.230 nan 0.000 0.447 198 G N 0.345 109.238 108.800 0.154 0.000 2.147 198 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.244 198 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.244 198 G C 0.388 175.355 174.900 0.111 0.000 1.005 198 G CA 0.064 45.247 45.100 0.139 0.000 0.713 198 G HN 0.504 nan 8.290 nan 0.000 0.515 199 A N -0.106 122.667 122.820 -0.077 0.000 2.445 199 A HA 0.475 4.795 4.320 -0.000 0.000 0.242 199 A C 0.724 178.177 177.584 -0.220 0.000 1.075 199 A CA 0.408 52.123 52.037 -0.536 0.000 0.777 199 A CB 0.351 18.688 19.000 -1.105 0.000 1.013 199 A HN 0.526 nan 8.150 nan 0.000 0.493 200 D N 1.456 121.707 120.400 -0.248 0.000 2.487 200 D HA -0.065 4.575 4.640 -0.000 0.000 0.243 200 D C 1.441 177.503 176.300 -0.397 0.000 1.154 200 D CA 0.632 54.509 54.000 -0.205 0.000 0.876 200 D CB 0.630 41.341 40.800 -0.148 0.000 1.161 200 D HN 0.706 nan 8.370 nan 0.000 0.478 201 E N 3.925 123.857 120.200 -0.446 0.000 2.233 201 E HA -0.267 4.082 4.350 -0.000 0.000 0.199 201 E C 1.373 177.442 176.600 -0.884 0.000 1.004 201 E CA 0.915 56.771 56.400 -0.906 0.000 0.819 201 E CB -0.155 29.277 29.700 -0.447 0.000 0.738 201 E HN 0.481 nan 8.360 nan 0.000 0.478 202 R N 0.421 120.643 120.500 -0.464 0.000 2.241 202 R HA 0.008 4.348 4.340 -0.000 0.000 0.224 202 R C 2.098 178.218 176.300 -0.299 0.000 1.101 202 R CA 0.831 56.743 56.100 -0.314 0.000 0.995 202 R CB -0.260 29.929 30.300 -0.185 0.000 0.870 202 R HN 0.284 nan 8.270 nan 0.000 0.463 203 L N 0.279 121.282 121.223 -0.368 0.000 2.610 203 L HA -0.060 4.280 4.340 -0.000 0.000 0.232 203 L C 0.502 177.311 176.870 -0.101 0.000 1.149 203 L CA 0.568 55.281 54.840 -0.212 0.000 0.872 203 L CB 0.153 42.084 42.059 -0.214 0.000 0.992 203 L HN 0.333 nan 8.230 nan 0.000 0.447 204 Y N -3.101 117.121 120.300 -0.131 0.000 2.926 204 Y HA 0.601 5.151 4.550 -0.000 0.000 0.258 204 Y C -0.510 175.321 175.900 -0.116 0.000 1.110 204 Y CA -1.087 56.935 58.100 -0.130 0.000 1.224 204 Y CB -0.572 37.803 38.460 -0.141 0.000 1.276 204 Y HN -0.211 nan 8.280 nan 0.000 0.595 228 T N -0.526 114.032 114.554 0.007 0.000 2.897 228 T HA 0.476 4.826 4.350 -0.000 0.000 0.278 228 T C 0.641 175.400 174.700 0.099 0.000 0.981 228 T CA -0.146 62.028 62.100 0.124 0.000 0.973 228 T CB 1.161 70.086 68.868 0.096 0.000 1.092 228 T HN 0.655 nan 8.240 nan 0.000 0.543 229 Y N 0.273 120.593 120.300 0.033 0.000 2.200 229 Y HA -0.094 4.456 4.550 -0.000 0.000 0.290 229 Y C 2.571 178.435 175.900 -0.060 0.000 1.137 229 Y CA 1.714 59.753 58.100 -0.101 0.000 1.163 229 Y CB -0.136 38.162 38.460 -0.270 0.000 0.988 229 Y HN 0.667 nan 8.280 nan 0.000 0.518 230 D N -0.287 120.183 120.400 0.117 0.000 2.117 230 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 230 D C 1.949 178.266 176.300 0.028 0.000 0.987 230 D CA 1.410 55.443 54.000 0.055 0.000 0.829 230 D CB -0.221 40.600 40.800 0.036 0.000 0.961 230 D HN 0.509 nan 8.370 nan 0.000 0.460 231 Q N -0.085 119.721 119.800 0.009 0.000 2.046 231 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 231 Q C 2.257 178.237 176.000 -0.033 0.000 0.975 231 Q CA 0.582 56.374 55.803 -0.018 0.000 0.836 231 Q CB -0.113 28.596 28.738 -0.048 0.000 0.896 231 Q HN 0.156 nan 8.270 nan 0.000 0.428 232 L N 1.358 122.529 121.223 -0.086 0.000 2.083 232 L HA -0.165 4.174 4.340 -0.000 0.000 0.209 232 L C 1.296 178.169 176.870 0.004 0.000 1.083 232 L CA 1.918 56.679 54.840 -0.132 0.000 0.752 232 L CB -0.384 41.523 42.059 -0.252 0.000 0.899 232 L HN 0.074 nan 8.230 nan 0.000 0.433 233 D N -0.574 119.845 120.400 0.032 0.000 2.224 233 D HA -0.127 4.513 4.640 -0.000 0.000 0.205 233 D C 1.727 178.043 176.300 0.027 0.000 0.965 233 D CA 0.850 54.878 54.000 0.046 0.000 0.852 233 D CB -0.054 40.780 40.800 0.057 0.000 0.947 233 D HN 0.395 nan 8.370 nan 0.000 0.494 234 D N -0.426 119.992 120.400 0.029 0.000 2.097 234 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 234 D C 1.871 178.180 176.300 0.015 0.000 0.984 234 D CA 0.667 54.676 54.000 0.015 0.000 0.826 234 D CB -0.366 40.445 40.800 0.019 0.000 0.973 234 D HN 0.282 nan 8.370 nan 0.000 0.460 235 Y N 1.445 121.703 120.300 -0.069 0.000 2.145 235 Y HA -0.142 4.407 4.550 -0.000 0.000 0.286 235 Y C 2.244 178.096 175.900 -0.080 0.000 1.145 235 Y CA 1.367 59.420 58.100 -0.079 0.000 1.148 235 Y CB -0.329 38.070 38.460 -0.101 0.000 0.981 235 Y HN -0.103 nan 8.280 nan 0.000 0.507 236 L N -0.022 121.232 121.223 0.053 0.000 2.201 236 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 236 L C 1.592 178.402 176.870 -0.100 0.000 1.105 236 L CA 1.432 56.256 54.840 -0.027 0.000 0.775 236 L CB -0.447 41.639 42.059 0.044 0.000 0.913 236 L HN 0.279 nan 8.230 nan 0.000 0.440 237 E N -0.074 120.076 120.200 -0.083 0.000 2.445 237 E HA 0.076 4.426 4.350 -0.000 0.000 0.189 237 E C 1.242 177.772 176.600 -0.118 0.000 1.069 237 E CA 0.404 56.754 56.400 -0.083 0.000 0.871 237 E CB 0.172 29.840 29.700 -0.053 0.000 0.991 237 E HN 0.495 nan 8.360 nan 0.000 0.481 238 G N 2.035 110.722 108.800 -0.189 0.000 2.153 238 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.252 238 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.252 238 G C 0.164 174.971 174.900 -0.155 0.000 0.994 238 G CA 0.341 45.318 45.100 -0.206 0.000 0.698 238 G HN 0.195 nan 8.290 nan 0.000 0.521 239 K N 0.111 120.437 120.400 -0.124 0.000 2.102 239 K HA 0.487 4.807 4.320 -0.000 0.000 0.244 239 K C 0.468 177.025 176.600 -0.071 0.000 1.021 239 K CA -0.088 56.153 56.287 -0.077 0.000 0.913 239 K CB 0.489 32.961 32.500 -0.047 0.000 1.062 239 K HN 0.076 nan 8.250 nan 0.000 0.485 240 T N 1.665 116.194 114.554 -0.042 0.000 2.794 240 T HA 0.287 4.637 4.350 -0.000 0.000 0.296 240 T C -0.278 174.423 174.700 0.003 0.000 0.949 240 T CA -0.676 61.411 62.100 -0.022 0.000 1.101 240 T CB 0.388 69.245 68.868 -0.018 0.000 0.905 240 T HN 0.396 nan 8.240 nan 0.000 0.516 241 V N 2.093 122.025 119.914 0.030 0.000 3.001 241 V HA 0.756 4.875 4.120 -0.000 0.000 0.314 241 V C -2.772 173.344 176.094 0.037 0.000 1.099 241 V CA -2.975 59.350 62.300 0.043 0.000 0.989 241 V CB 0.858 32.732 31.823 0.084 0.000 1.040 241 V HN 0.513 nan 8.190 nan 0.000 0.434 242 P HA 0.242 nan 4.420 nan 0.000 0.266 242 P C 0.929 178.240 177.300 0.019 0.000 1.193 242 P CA 0.650 63.759 63.100 0.015 0.000 0.770 242 P CB 0.736 32.439 31.700 0.005 0.000 0.836 243 A N 3.231 126.061 122.820 0.017 0.000 1.917 243 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 243 A C 1.801 179.390 177.584 0.009 0.000 1.182 243 A CA 2.114 54.162 52.037 0.019 0.000 0.633 243 A CB -1.087 17.922 19.000 0.015 0.000 0.819 243 A HN 0.733 nan 8.150 nan 0.000 0.448 244 D N 0.021 120.422 120.400 0.001 0.000 2.117 244 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 244 D C 1.893 178.178 176.300 -0.025 0.000 0.987 244 D CA 1.601 55.596 54.000 -0.008 0.000 0.829 244 D CB -0.979 39.817 40.800 -0.007 0.000 0.961 244 D HN 0.263 nan 8.370 nan 0.000 0.460 245 V N 1.841 121.737 119.914 -0.030 0.000 2.343 245 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 245 V C 2.962 178.986 176.094 -0.116 0.000 1.051 245 V CA 1.961 64.222 62.300 -0.065 0.000 1.036 245 V CB -0.928 30.869 31.823 -0.044 0.000 0.654 245 V HN 0.371 nan 8.190 nan 0.000 0.451 246 A N -0.523 122.261 122.820 -0.059 0.000 1.902 246 A HA -0.274 4.045 4.320 -0.000 0.000 0.217 246 A C 2.296 179.808 177.584 -0.120 0.000 1.181 246 A CA 1.972 53.956 52.037 -0.089 0.000 0.623 246 A CB -0.531 18.530 19.000 0.102 0.000 0.818 246 A HN 0.630 nan 8.150 nan 0.000 0.443 247 E N 0.124 120.297 120.200 -0.045 0.000 2.058 247 E HA -0.252 4.097 4.350 -0.000 0.000 0.194 247 E C 1.955 178.539 176.600 -0.026 0.000 0.997 247 E CA 1.641 58.029 56.400 -0.020 0.000 0.801 247 E CB -0.136 29.562 29.700 -0.002 0.000 0.746 247 E HN 0.640 nan 8.360 nan 0.000 0.450 248 K N 0.158 120.535 120.400 -0.039 0.000 2.057 248 K HA -0.139 4.180 4.320 -0.000 0.000 0.207 248 K C 2.281 178.909 176.600 0.046 0.000 1.049 248 K CA 1.582 57.869 56.287 0.000 0.000 0.931 248 K CB -0.172 32.322 32.500 -0.011 0.000 0.714 248 K HN 0.253 nan 8.250 nan 0.000 0.440 249 I N 1.413 121.922 120.570 -0.101 0.000 2.163 249 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 249 I C 2.113 178.218 176.117 -0.020 0.000 1.081 249 I CA 1.416 62.640 61.300 -0.126 0.000 1.353 249 I CB -0.330 37.261 38.000 -0.681 0.000 1.054 249 I HN 0.204 nan 8.210 nan 0.000 0.407 250 E N 0.875 121.007 120.200 -0.113 0.000 2.204 250 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 250 E C 2.063 178.747 176.600 0.140 0.000 0.990 250 E CA 0.854 57.285 56.400 0.050 0.000 0.821 250 E CB -0.141 29.585 29.700 0.044 0.000 0.750 250 E HN 0.409 nan 8.360 nan 0.000 0.477 251 K N 1.410 121.865 120.400 0.093 0.000 2.026 251 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 251 K C 2.163 178.843 176.600 0.134 0.000 1.048 251 K CA 1.196 57.541 56.287 0.097 0.000 0.929 251 K CB 0.103 32.641 32.500 0.063 0.000 0.713 251 K HN -0.008 nan 8.250 nan 0.000 0.439 252 R N -0.909 119.672 120.500 0.134 0.000 2.090 252 R HA -0.128 4.212 4.340 -0.000 0.000 0.228 252 R C 2.307 178.805 176.300 0.330 0.000 1.110 252 R CA 1.188 57.358 56.100 0.116 0.000 0.973 252 R CB -0.429 29.675 30.300 -0.327 0.000 0.869 252 R HN 0.315 nan 8.270 nan 0.000 0.440 253 Y N 1.503 121.924 120.300 0.203 0.000 2.224 253 Y HA -0.222 4.328 4.550 -0.000 0.000 0.289 253 Y C 2.596 178.653 175.900 0.261 0.000 1.146 253 Y CA 1.851 60.109 58.100 0.263 0.000 1.182 253 Y CB -0.299 38.263 38.460 0.169 0.000 0.983 253 Y HN -0.074 nan 8.280 nan 0.000 0.524 254 T N -1.325 113.357 114.554 0.214 0.000 2.951 254 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 254 T C 1.910 176.593 174.700 -0.029 0.000 1.073 254 T CA 1.235 63.384 62.100 0.081 0.000 1.134 254 T CB -0.596 68.338 68.868 0.111 0.000 0.884 254 T HN 0.175 nan 8.240 nan 0.000 0.479 255 V N 1.236 121.172 119.914 0.035 0.000 2.594 255 V HA -0.006 4.114 4.120 -0.000 0.000 0.253 255 V C 1.707 177.569 176.094 -0.387 0.000 1.069 255 V CA 1.278 63.542 62.300 -0.060 0.000 1.082 255 V CB -0.490 31.437 31.823 0.172 0.000 0.680 255 V HN 0.452 nan 8.190 nan 0.000 0.469 267 F N 0.609 120.587 119.950 0.046 0.000 2.134 267 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 267 F C 1.938 177.864 175.800 0.210 0.000 1.097 267 F CA 2.086 60.121 58.000 0.058 0.000 1.264 267 F CB -0.636 38.428 39.000 0.106 0.000 1.001 267 F HN 0.817 nan 8.300 nan 0.000 0.479 268 D N 0.292 121.000 120.400 0.513 0.000 2.104 268 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 268 D C 1.710 178.245 176.300 0.391 0.000 0.994 268 D CA 1.624 55.936 54.000 0.520 0.000 0.830 268 D CB -0.297 40.822 40.800 0.532 0.000 0.959 268 D HN 0.131 nan 8.370 nan 0.000 0.452 269 D N -0.414 120.160 120.400 0.292 0.000 2.182 269 D HA -0.171 4.469 4.640 -0.000 0.000 0.201 269 D C 1.857 178.223 176.300 0.109 0.000 0.986 269 D CA 0.458 54.575 54.000 0.196 0.000 0.847 269 D CB -0.523 40.366 40.800 0.149 0.000 0.942 269 D HN 0.502 nan 8.370 nan 0.000 0.467 270 W N 0.658 121.880 121.300 -0.129 0.000 2.358 270 W HA -0.194 4.466 4.660 -0.000 0.000 0.303 270 W C 1.548 177.881 176.519 -0.310 0.000 1.208 270 W CA 0.851 58.000 57.345 -0.326 0.000 1.274 270 W CB -0.692 28.405 29.460 -0.605 0.000 1.138 270 W HN 0.080 nan 8.180 nan 0.000 0.515 271 W N 0.844 122.251 121.300 0.178 0.000 2.467 271 W HA -0.075 4.585 4.660 -0.000 0.000 0.275 271 W C 2.490 179.012 176.519 0.006 0.000 1.239 271 W CA 0.964 58.351 57.345 0.070 0.000 1.266 271 W CB -0.449 29.075 29.460 0.107 0.000 1.112 271 W HN -0.219 nan 8.180 nan 0.000 0.576 272 K N -0.066 120.463 120.400 0.214 0.000 2.057 272 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 272 K C 1.934 178.587 176.600 0.088 0.000 1.050 272 K CA 1.243 57.630 56.287 0.167 0.000 0.935 272 K CB -0.647 31.942 32.500 0.148 0.000 0.715 272 K HN 0.041 nan 8.250 nan 0.000 0.439 273 L N 1.136 122.324 121.223 -0.059 0.000 2.027 273 L HA -0.067 4.273 4.340 -0.000 0.000 0.206 273 L C 2.170 178.915 176.870 -0.209 0.000 1.074 273 L CA 1.776 56.521 54.840 -0.159 0.000 0.745 273 L CB -0.750 41.119 42.059 -0.318 0.000 0.898 273 L HN 0.114 nan 8.230 nan 0.000 0.433 274 A N -0.332 122.288 122.820 -0.333 0.000 1.940 274 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 274 A C 2.453 180.004 177.584 -0.055 0.000 1.176 274 A CA 1.964 53.848 52.037 -0.255 0.000 0.631 274 A CB -1.197 17.665 19.000 -0.230 0.000 0.814 274 A HN 0.601 nan 8.150 nan 0.000 0.446 275 A N -0.254 122.593 122.820 0.045 0.000 1.898 275 A HA 0.186 4.506 4.320 -0.000 0.000 0.216 275 A C 2.502 180.032 177.584 -0.090 0.000 1.181 275 A CA 2.011 54.081 52.037 0.056 0.000 0.620 275 A CB -0.976 18.149 19.000 0.208 0.000 0.819 275 A HN 1.050 nan 8.150 nan 0.000 0.442 276 A N -0.228 122.633 122.820 0.068 0.000 1.902 276 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 276 A C 2.179 179.785 177.584 0.038 0.000 1.181 276 A CA 1.497 53.614 52.037 0.133 0.000 0.623 276 A CB -0.591 18.543 19.000 0.222 0.000 0.818 276 A HN 0.467 nan 8.150 nan 0.000 0.443 277 L N -0.746 120.474 121.223 -0.006 0.000 2.056 277 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 277 L C 2.777 179.656 176.870 0.014 0.000 1.078 277 L CA 1.621 56.463 54.840 0.002 0.000 0.749 277 L CB -0.503 41.506 42.059 -0.082 0.000 0.901 277 L HN 0.515 nan 8.230 nan 0.000 0.433 278 E N -0.088 120.089 120.200 -0.039 0.000 2.051 278 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 278 E C 2.102 178.672 176.600 -0.050 0.000 0.991 278 E CA 1.487 57.858 56.400 -0.048 0.000 0.799 278 E CB -0.108 29.573 29.700 -0.032 0.000 0.748 278 E HN 0.567 nan 8.360 nan 0.000 0.449 279 H N -0.722 118.256 119.070 -0.153 0.000 2.387 279 H HA -0.123 4.432 4.556 -0.000 0.000 0.299 279 H C 2.286 177.624 175.328 0.017 0.000 1.090 279 H CA 1.563 57.525 56.048 -0.143 0.000 1.332 279 H CB -0.265 29.180 29.762 -0.528 0.000 1.386 279 H HN 0.434 nan 8.280 nan 0.000 0.516 280 H N 0.026 119.135 119.070 0.064 0.000 2.357 280 H HA -0.152 4.404 4.556 -0.000 0.000 0.301 280 H C 2.339 177.712 175.328 0.075 0.000 1.082 280 H CA 1.614 57.708 56.048 0.077 0.000 1.342 280 H CB 0.061 29.854 29.762 0.052 0.000 1.389 280 H HN 0.367 nan 8.280 nan 0.000 0.511 281 H N 0.315 119.250 119.070 -0.225 0.000 2.293 281 H HA -0.126 4.430 4.556 -0.000 0.000 0.300 281 H C 1.699 176.807 175.328 -0.366 0.000 1.082 281 H CA 2.176 57.997 56.048 -0.379 0.000 1.308 281 H CB -0.305 29.174 29.762 -0.472 0.000 1.375 281 H HN 0.404 nan 8.280 nan 0.000 0.495 282 H N -0.951 118.040 119.070 -0.133 0.000 2.547 282 H HA 0.040 4.596 4.556 -0.000 0.000 0.266 282 H C 0.497 175.765 175.328 -0.099 0.000 0.988 282 H CA 0.555 56.496 56.048 -0.177 0.000 1.147 282 H CB -0.685 29.008 29.762 -0.115 0.000 1.365 282 H HN 0.478 nan 8.280 nan 0.000 0.589 283 H N 0.000 119.023 119.070 -0.078 0.000 2.539 283 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 283 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 283 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 283 H HN 0.000 nan 8.280 nan 0.000 0.496