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 3non_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVQIGFLLFP EVQQLDLTGP HDVLASLPDV QVHLIWKEPG PVVASSGLVL DATA SEQUENCE QATTSFADCP PLDVICIPGG TGVGALMEDP QALAFIRQQA ARARYVTSVX DATA SEQUENCE TGSLVLGAAG LLQGKRATTH WAYHELLAPL GAIPVHERVV RDGNLLTGGG DATA SEQUENCE ITAGIDFALT LAAELFDAAT AQRVQLQLEY APAPPFNAGS PDTAPASVVQ DATA SEQUENCE QARQRAADSL HKRREITLRA AARLAA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.602 177.584 0.030 0.000 1.274 2 A CA 0.000 52.054 52.037 0.029 0.000 0.836 2 A CB 0.000 19.029 19.000 0.047 0.000 0.831 3 V N 3.265 123.194 119.914 0.025 0.000 2.450 3 V HA 0.162 4.279 4.120 -0.005 0.000 0.281 3 V C 0.099 176.240 176.094 0.078 0.000 1.019 3 V CA 0.057 62.379 62.300 0.036 0.000 1.062 3 V CB 0.681 32.522 31.823 0.030 0.000 0.979 3 V HN 0.709 nan 8.190 nan 0.000 0.477 4 Q N 5.420 125.276 119.800 0.094 0.000 2.295 4 Q HA 0.506 4.843 4.340 -0.005 0.000 0.259 4 Q C -0.547 175.539 176.000 0.143 0.000 0.976 4 Q CA 0.103 56.003 55.803 0.161 0.000 0.923 4 Q CB 1.781 30.613 28.738 0.156 0.000 1.185 4 Q HN 0.643 nan 8.270 nan 0.000 0.410 5 I N 1.095 121.763 120.570 0.164 0.000 2.418 5 I HA 0.491 4.658 4.170 -0.005 0.000 0.287 5 I C 0.207 176.406 176.117 0.137 0.000 1.008 5 I CA -0.839 60.505 61.300 0.074 0.000 1.104 5 I CB 2.283 40.287 38.000 0.007 0.000 1.264 5 I HN 0.497 nan 8.210 nan 0.000 0.438 6 G N 5.747 114.579 108.800 0.054 0.000 2.609 6 G HA2 0.689 4.646 3.960 -0.005 0.000 0.308 6 G HA3 0.689 4.646 3.960 -0.005 0.000 0.308 6 G C -1.297 173.604 174.900 0.001 0.000 1.369 6 G CA -0.308 44.893 45.100 0.169 0.000 0.958 6 G HN 0.302 nan 8.290 nan 0.000 0.499 7 F N 1.288 121.390 119.950 0.254 0.000 2.420 7 F HA 0.401 4.924 4.527 -0.007 0.000 0.342 7 F C 0.348 176.309 175.800 0.268 0.000 1.113 7 F CA -0.865 57.273 58.000 0.230 0.000 1.059 7 F CB 2.141 41.260 39.000 0.197 0.000 1.128 7 F HN 0.272 nan 8.300 nan 0.000 0.475 8 L N 5.068 126.566 121.223 0.458 0.000 2.361 8 L HA 0.328 4.665 4.340 -0.005 0.000 0.278 8 L C -0.846 176.268 176.870 0.407 0.000 1.113 8 L CA -0.246 54.894 54.840 0.500 0.000 0.849 8 L CB 0.391 42.768 42.059 0.530 0.000 1.155 8 L HN 0.525 nan 8.230 nan 0.000 0.452 9 L N 7.754 129.159 121.223 0.304 0.000 2.295 9 L HA 0.593 4.930 4.340 -0.005 0.000 0.281 9 L C -1.008 175.691 176.870 -0.285 0.000 1.018 9 L CA -0.223 54.596 54.840 -0.034 0.000 0.841 9 L CB 0.424 42.484 42.059 0.003 0.000 1.218 9 L HN 0.478 nan 8.230 nan 0.000 0.424 10 F N 3.533 123.172 119.950 -0.518 0.000 2.593 10 F HA 0.901 5.425 4.527 -0.005 0.000 0.320 10 F C -2.609 172.785 175.800 -0.677 0.000 1.060 10 F CA -3.244 54.111 58.000 -1.075 0.000 0.940 10 F CB 0.186 38.676 39.000 -0.849 0.000 1.268 10 F HN 0.257 nan 8.300 nan 0.000 0.475 11 P HA 0.049 nan 4.420 nan 0.000 0.264 11 P C -0.318 176.940 177.300 -0.070 0.000 1.183 11 P CA 0.760 63.725 63.100 -0.225 0.000 0.763 11 P CB 0.337 31.963 31.700 -0.122 0.000 0.807 12 E N -1.267 118.863 120.200 -0.118 0.000 3.181 12 E HA -0.162 4.185 4.350 -0.005 0.000 0.293 12 E C 0.113 176.655 176.600 -0.097 0.000 0.936 12 E CA 0.358 56.719 56.400 -0.065 0.000 0.975 12 E CB -1.535 28.168 29.700 0.005 0.000 1.496 12 E HN 0.330 nan 8.360 nan 0.000 0.429 13 V N 1.051 120.732 119.914 -0.389 0.000 2.872 13 V HA -0.027 4.090 4.120 -0.005 0.000 0.307 13 V C 0.736 176.658 176.094 -0.288 0.000 1.072 13 V CA 0.696 62.624 62.300 -0.619 0.000 1.148 13 V CB 1.266 32.450 31.823 -1.065 0.000 0.954 13 V HN 0.279 nan 8.190 nan 0.000 0.490 14 Q N 3.696 123.377 119.800 -0.198 0.000 2.369 14 Q HA 0.196 4.533 4.340 -0.005 0.000 0.247 14 Q C 0.913 176.824 176.000 -0.149 0.000 1.083 14 Q CA 0.311 56.040 55.803 -0.123 0.000 0.905 14 Q CB 1.208 29.908 28.738 -0.063 0.000 1.305 14 Q HN 0.893 nan 8.270 nan 0.000 0.465 15 Q N 3.285 122.993 119.800 -0.153 0.000 2.170 15 Q HA -0.193 4.144 4.340 -0.005 0.000 0.203 15 Q C 1.118 177.034 176.000 -0.141 0.000 0.976 15 Q CA 1.536 57.234 55.803 -0.175 0.000 0.858 15 Q CB -0.439 28.202 28.738 -0.162 0.000 0.907 15 Q HN 0.652 nan 8.270 nan 0.000 0.433 16 L N 1.106 122.274 121.223 -0.091 0.000 2.265 16 L HA -0.106 4.231 4.340 -0.005 0.000 0.215 16 L C 0.837 177.673 176.870 -0.058 0.000 1.117 16 L CA 1.792 56.593 54.840 -0.066 0.000 0.782 16 L CB -0.645 41.399 42.059 -0.026 0.000 0.914 16 L HN 0.136 nan 8.230 nan 0.000 0.441 17 D N -0.665 119.702 120.400 -0.056 0.000 2.182 17 D HA -0.217 4.420 4.640 -0.005 0.000 0.201 17 D C 2.143 178.415 176.300 -0.046 0.000 0.986 17 D CA 1.549 55.528 54.000 -0.035 0.000 0.847 17 D CB 0.007 40.790 40.800 -0.028 0.000 0.942 17 D HN 0.445 nan 8.370 nan 0.000 0.467 18 L N 0.031 121.174 121.223 -0.133 0.000 2.189 18 L HA -0.040 4.297 4.340 -0.005 0.000 0.199 18 L C 2.269 178.925 176.870 -0.357 0.000 1.074 18 L CA 1.220 55.889 54.840 -0.285 0.000 0.783 18 L CB -0.431 41.441 42.059 -0.311 0.000 0.955 18 L HN 0.046 nan 8.230 nan 0.000 0.460 19 T N -3.095 111.313 114.554 -0.243 0.000 2.951 19 T HA -0.022 4.325 4.350 -0.005 0.000 0.268 19 T C 1.819 176.456 174.700 -0.105 0.000 1.073 19 T CA 0.733 62.710 62.100 -0.206 0.000 1.134 19 T CB -0.924 67.837 68.868 -0.179 0.000 0.884 19 T HN 0.415 nan 8.240 nan 0.000 0.479 20 G N 2.789 111.545 108.800 -0.074 0.000 2.484 20 G HA2 -0.061 3.896 3.960 -0.005 0.000 0.215 20 G HA3 -0.061 3.896 3.960 -0.005 0.000 0.215 20 G C -0.513 174.389 174.900 0.004 0.000 1.219 20 G CA 0.723 45.801 45.100 -0.037 0.000 0.791 20 G HN 0.447 nan 8.290 nan 0.000 0.550 21 P HA -0.129 nan 4.420 nan 0.000 0.216 21 P C 1.604 179.018 177.300 0.191 0.000 1.150 21 P CA 1.222 64.451 63.100 0.216 0.000 0.837 21 P CB -0.160 31.825 31.700 0.476 0.000 0.786 22 H N -0.086 118.900 119.070 -0.140 0.000 2.321 22 H HA -0.137 4.416 4.556 -0.005 0.000 0.300 22 H C 1.394 176.703 175.328 -0.032 0.000 1.087 22 H CA 1.818 57.774 56.048 -0.152 0.000 1.319 22 H CB -0.516 28.998 29.762 -0.414 0.000 1.379 22 H HN -0.018 nan 8.280 nan 0.000 0.501 23 D N -0.245 120.230 120.400 0.124 0.000 2.224 23 D HA -0.079 4.558 4.640 -0.005 0.000 0.205 23 D C 2.453 178.756 176.300 0.006 0.000 0.965 23 D CA 0.424 54.469 54.000 0.075 0.000 0.852 23 D CB 0.152 40.974 40.800 0.036 0.000 0.947 23 D HN 0.187 nan 8.370 nan 0.000 0.494 24 V N 0.462 120.374 119.914 -0.005 0.000 2.270 24 V HA -0.202 3.915 4.120 -0.005 0.000 0.245 24 V C 2.577 178.639 176.094 -0.052 0.000 1.043 24 V CA 1.213 63.489 62.300 -0.039 0.000 1.014 24 V CB -0.402 31.395 31.823 -0.044 0.000 0.645 24 V HN 0.219 nan 8.190 nan 0.000 0.447 25 L N 0.103 121.317 121.223 -0.015 0.000 2.109 25 L HA -0.011 4.327 4.340 -0.005 0.000 0.207 25 L C 2.610 179.441 176.870 -0.066 0.000 1.086 25 L CA 1.228 56.052 54.840 -0.028 0.000 0.760 25 L CB -0.745 41.351 42.059 0.062 0.000 0.910 25 L HN 0.338 nan 8.230 nan 0.000 0.437 26 A N -0.677 122.078 122.820 -0.109 0.000 2.121 26 A HA -0.123 4.194 4.320 -0.005 0.000 0.218 26 A C 2.367 179.915 177.584 -0.059 0.000 1.154 26 A CA 1.497 53.466 52.037 -0.114 0.000 0.679 26 A CB -0.397 18.512 19.000 -0.152 0.000 0.795 26 A HN 0.362 nan 8.150 nan 0.000 0.458 27 S N -0.490 115.170 115.700 -0.068 0.000 2.522 27 S HA 0.162 4.629 4.470 -0.005 0.000 0.227 27 S C 0.590 175.120 174.600 -0.118 0.000 0.986 27 S CA 0.080 58.235 58.200 -0.075 0.000 0.929 27 S CB -0.328 62.824 63.200 -0.080 0.000 0.769 27 S HN 0.492 nan 8.310 nan 0.000 0.529 28 L N 3.139 124.267 121.223 -0.158 0.000 2.395 28 L HA 0.319 4.656 4.340 -0.005 0.000 0.269 28 L C -2.264 174.580 176.870 -0.044 0.000 1.133 28 L CA -2.342 52.329 54.840 -0.281 0.000 0.812 28 L CB 0.325 42.101 42.059 -0.473 0.000 1.125 28 L HN -0.069 nan 8.230 nan 0.000 0.452 29 P HA 0.045 nan 4.420 nan 0.000 0.275 29 P C -0.762 176.674 177.300 0.225 0.000 1.227 29 P CA 0.019 63.206 63.100 0.144 0.000 0.781 29 P CB 0.674 32.467 31.700 0.155 0.000 0.906 30 D N -1.260 119.216 120.400 0.127 0.000 2.870 30 D HA -0.119 4.519 4.640 -0.005 0.000 0.228 30 D C 0.130 176.495 176.300 0.108 0.000 1.147 30 D CA 0.827 54.886 54.000 0.098 0.000 0.757 30 D CB -1.766 39.082 40.800 0.080 0.000 1.091 30 D HN 0.338 nan 8.370 nan 0.000 0.429 31 V N -2.077 117.909 119.914 0.120 0.000 2.435 31 V HA 0.592 4.709 4.120 -0.005 0.000 0.290 31 V C 0.089 176.204 176.094 0.035 0.000 1.030 31 V CA -0.711 61.650 62.300 0.101 0.000 0.881 31 V CB 2.328 34.231 31.823 0.133 0.000 0.983 31 V HN 0.084 nan 8.190 nan 0.000 0.445 32 Q N 3.257 123.067 119.800 0.017 0.000 2.307 32 Q HA 0.706 5.043 4.340 -0.005 0.000 0.262 32 Q C -1.486 174.414 176.000 -0.168 0.000 0.961 32 Q CA -0.629 55.131 55.803 -0.072 0.000 0.882 32 Q CB 2.065 30.782 28.738 -0.035 0.000 1.264 32 Q HN 0.856 nan 8.270 nan 0.000 0.446 33 V N 4.596 124.366 119.914 -0.240 0.000 2.495 33 V HA 0.405 4.522 4.120 -0.005 0.000 0.298 33 V C -0.553 175.411 176.094 -0.217 0.000 1.031 33 V CA -0.802 61.410 62.300 -0.147 0.000 0.871 33 V CB 1.502 33.254 31.823 -0.118 0.000 0.988 33 V HN 0.793 nan 8.190 nan 0.000 0.432 34 H N 4.601 123.813 119.070 0.238 0.000 2.492 34 H HA 0.593 5.146 4.556 -0.004 0.000 0.345 34 H C -1.202 174.325 175.328 0.332 0.000 1.136 34 H CA -0.722 55.474 56.048 0.246 0.000 1.202 34 H CB 2.414 32.297 29.762 0.203 0.000 1.524 34 H HN 0.347 nan 8.280 nan 0.000 0.506 35 L N 3.987 125.439 121.223 0.382 0.000 2.298 35 L HA 0.358 4.695 4.340 -0.005 0.000 0.284 35 L C -0.035 177.021 176.870 0.310 0.000 1.013 35 L CA -0.032 55.007 54.840 0.332 0.000 0.824 35 L CB 0.914 43.088 42.059 0.193 0.000 1.221 35 L HN 0.420 nan 8.230 nan 0.000 0.418 36 I N 3.090 123.875 120.570 0.360 0.000 2.378 36 I HA 0.442 4.609 4.170 -0.005 0.000 0.291 36 I C -0.506 175.897 176.117 0.476 0.000 0.992 36 I CA -0.309 61.206 61.300 0.358 0.000 1.154 36 I CB 1.493 39.718 38.000 0.375 0.000 1.315 36 I HN 0.639 nan 8.210 nan 0.000 0.448 37 W N 5.255 126.582 121.300 0.044 0.000 3.307 37 W HA 0.311 4.968 4.660 -0.005 0.000 0.376 37 W C 0.122 176.338 176.519 -0.505 0.000 1.113 37 W CA -0.678 56.620 57.345 -0.080 0.000 1.087 37 W CB 1.606 31.049 29.460 -0.027 0.000 1.511 37 W HN 0.355 nan 8.180 nan 0.000 0.604 38 K N 0.248 119.669 120.400 -1.631 0.000 2.211 38 K HA -0.122 4.195 4.320 -0.005 0.000 0.203 38 K C 0.207 176.357 176.600 -0.751 0.000 1.050 38 K CA 1.381 56.730 56.287 -1.564 0.000 0.945 38 K CB 0.124 31.701 32.500 -1.539 0.000 0.732 38 K HN 0.332 nan 8.250 nan 0.000 0.451 39 E N 0.292 120.241 120.200 -0.418 0.000 2.383 39 E HA 0.313 4.660 4.350 -0.005 0.000 0.275 39 E C -2.985 173.594 176.600 -0.035 0.000 0.918 39 E CA -2.491 53.800 56.400 -0.181 0.000 0.764 39 E CB 2.047 31.672 29.700 -0.124 0.000 1.252 39 E HN -0.268 nan 8.360 nan 0.000 0.449 40 P HA 0.353 nan 4.420 nan 0.000 0.272 40 P C 0.249 177.577 177.300 0.046 0.000 1.230 40 P CA 0.703 63.829 63.100 0.043 0.000 0.788 40 P CB 0.895 32.617 31.700 0.036 0.000 0.949 41 G N 0.854 109.687 108.800 0.055 0.000 2.343 41 G HA2 0.040 3.997 3.960 -0.005 0.000 0.465 41 G HA3 0.040 3.997 3.960 -0.005 0.000 0.465 41 G C -3.346 171.576 174.900 0.037 0.000 1.282 41 G CA -0.906 44.217 45.100 0.040 0.000 0.996 41 G HN 0.480 nan 8.290 nan 0.000 0.521 42 P HA 0.484 nan 4.420 nan 0.000 0.271 42 P C -0.473 176.819 177.300 -0.014 0.000 1.216 42 P CA -0.052 63.044 63.100 -0.006 0.000 0.771 42 P CB 1.543 33.236 31.700 -0.011 0.000 0.864 43 V N 4.067 123.944 119.914 -0.061 0.000 2.577 43 V HA 0.202 4.319 4.120 -0.005 0.000 0.303 43 V C 0.126 176.136 176.094 -0.141 0.000 1.042 43 V CA -0.813 61.412 62.300 -0.125 0.000 0.872 43 V CB 2.338 34.034 31.823 -0.211 0.000 0.998 43 V HN 0.239 nan 8.190 nan 0.000 0.423 44 V N 4.156 123.991 119.914 -0.131 0.000 2.407 44 V HA 0.709 4.826 4.120 -0.005 0.000 0.278 44 V C 0.798 176.803 176.094 -0.148 0.000 1.037 44 V CA -0.285 61.945 62.300 -0.116 0.000 0.900 44 V CB 1.374 33.151 31.823 -0.077 0.000 0.983 44 V HN 1.022 nan 8.190 nan 0.000 0.459 45 A N 3.827 126.556 122.820 -0.152 0.000 2.296 45 A HA 0.429 4.746 4.320 -0.005 0.000 0.264 45 A C 1.619 179.133 177.584 -0.117 0.000 1.097 45 A CA 0.332 52.267 52.037 -0.169 0.000 0.811 45 A CB 0.260 19.159 19.000 -0.168 0.000 1.072 45 A HN 1.189 nan 8.150 nan 0.000 0.495 46 S N -0.175 115.459 115.700 -0.110 0.000 2.419 46 S HA -0.166 4.301 4.470 -0.005 0.000 0.233 46 S C 1.596 176.163 174.600 -0.054 0.000 1.016 46 S CA 1.648 59.806 58.200 -0.070 0.000 0.974 46 S CB -0.752 62.413 63.200 -0.060 0.000 0.786 46 S HN 1.436 nan 8.310 nan 0.000 0.492 47 S N 0.155 115.819 115.700 -0.060 0.000 2.562 47 S HA 0.445 4.912 4.470 -0.005 0.000 0.221 47 S C 1.677 176.251 174.600 -0.044 0.000 0.975 47 S CA 0.512 58.684 58.200 -0.045 0.000 0.918 47 S CB -0.528 62.645 63.200 -0.046 0.000 0.772 47 S HN 1.448 nan 8.310 nan 0.000 0.531 48 G N 0.474 109.243 108.800 -0.053 0.000 2.195 48 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.246 48 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.246 48 G C -0.072 174.795 174.900 -0.056 0.000 0.984 48 G CA 0.073 45.144 45.100 -0.049 0.000 0.633 48 G HN 0.659 nan 8.290 nan 0.000 0.525 49 L N 1.947 123.131 121.223 -0.065 0.000 2.499 49 L HA 0.531 4.868 4.340 -0.005 0.000 0.273 49 L C 0.625 177.445 176.870 -0.084 0.000 1.195 49 L CA -0.001 54.796 54.840 -0.072 0.000 0.882 49 L CB 1.109 43.119 42.059 -0.081 0.000 1.133 49 L HN 0.126 nan 8.230 nan 0.000 0.483 50 V N 6.948 126.817 119.914 -0.075 0.000 2.407 50 V HA 0.364 4.481 4.120 -0.005 0.000 0.278 50 V C 0.444 176.484 176.094 -0.090 0.000 1.037 50 V CA -0.478 61.775 62.300 -0.078 0.000 0.900 50 V CB 1.052 32.841 31.823 -0.057 0.000 0.983 50 V HN 0.650 nan 8.190 nan 0.000 0.459 51 L N 3.572 124.731 121.223 -0.107 0.000 2.298 51 L HA 0.704 5.042 4.340 -0.005 0.000 0.268 51 L C -0.425 176.397 176.870 -0.079 0.000 1.010 51 L CA -0.848 53.925 54.840 -0.113 0.000 0.812 51 L CB 1.781 43.748 42.059 -0.155 0.000 1.331 51 L HN 0.587 nan 8.230 nan 0.000 0.450 52 Q N 0.881 120.643 119.800 -0.064 0.000 2.303 52 Q HA 0.566 4.903 4.340 -0.005 0.000 0.267 52 Q C -1.034 174.974 176.000 0.014 0.000 1.011 52 Q CA -0.383 55.407 55.803 -0.021 0.000 0.740 52 Q CB 1.944 30.672 28.738 -0.016 0.000 1.250 52 Q HN 0.644 nan 8.270 nan 0.000 0.458 53 A N 2.506 125.356 122.820 0.050 0.000 2.488 53 A HA 0.332 4.649 4.320 -0.005 0.000 0.249 53 A C 0.961 178.608 177.584 0.105 0.000 1.083 53 A CA 0.453 52.556 52.037 0.110 0.000 0.768 53 A CB 0.213 19.319 19.000 0.178 0.000 1.017 53 A HN 0.952 nan 8.150 nan 0.000 0.496 54 T N -0.892 113.744 114.554 0.137 0.000 3.057 54 T HA 0.285 4.632 4.350 -0.005 0.000 0.254 54 T C 0.609 175.394 174.700 0.141 0.000 1.094 54 T CA 0.893 63.075 62.100 0.136 0.000 1.088 54 T CB -0.045 68.925 68.868 0.169 0.000 0.934 54 T HN 0.878 nan 8.240 nan 0.000 0.497 55 T N 1.446 116.087 114.554 0.144 0.000 2.932 55 T HA 0.519 4.866 4.350 -0.005 0.000 0.318 55 T C -0.601 174.135 174.700 0.060 0.000 1.265 55 T CA -0.364 61.801 62.100 0.108 0.000 1.036 55 T CB 1.771 70.719 68.868 0.132 0.000 1.209 55 T HN 0.437 nan 8.240 nan 0.000 0.484 56 S N 3.196 118.892 115.700 -0.008 0.000 2.608 56 S HA 0.363 4.830 4.470 -0.005 0.000 0.261 56 S C 1.297 175.878 174.600 -0.032 0.000 1.314 56 S CA -0.512 57.619 58.200 -0.115 0.000 0.992 56 S CB 0.039 63.161 63.200 -0.130 0.000 0.935 56 S HN 0.515 nan 8.310 nan 0.000 0.564 57 F N 0.987 120.730 119.950 -0.345 0.000 2.091 57 F HA -0.092 4.432 4.527 -0.005 0.000 0.299 57 F C 2.872 178.644 175.800 -0.047 0.000 1.103 57 F CA 0.944 58.657 58.000 -0.478 0.000 1.228 57 F CB -1.852 36.768 39.000 -0.633 0.000 0.984 57 F HN 0.773 nan 8.300 nan 0.000 0.477 58 A N -0.204 122.704 122.820 0.147 0.000 1.902 58 A HA -0.171 4.146 4.320 -0.005 0.000 0.217 58 A C 1.819 179.455 177.584 0.087 0.000 1.181 58 A CA 1.951 54.056 52.037 0.115 0.000 0.623 58 A CB -0.730 18.300 19.000 0.051 0.000 0.818 58 A HN 0.284 nan 8.150 nan 0.000 0.443 59 D N -1.117 119.319 120.400 0.060 0.000 2.349 59 D HA 0.045 4.682 4.640 -0.005 0.000 0.224 59 D C 0.443 176.763 176.300 0.033 0.000 1.029 59 D CA 0.066 54.092 54.000 0.043 0.000 0.879 59 D CB -0.601 40.219 40.800 0.034 0.000 0.906 59 D HN 0.335 nan 8.370 nan 0.000 0.528 60 C N 2.630 121.968 119.300 0.063 0.000 2.648 60 C HA 0.188 4.645 4.460 -0.005 0.000 0.415 60 C C -1.957 173.007 174.990 -0.045 0.000 1.366 60 C CA -1.427 57.588 59.018 -0.005 0.000 1.756 60 C CB -0.103 27.739 27.740 0.170 0.000 2.549 60 C HN 0.069 nan 8.230 nan 0.000 0.597 61 P HA 0.178 nan 4.420 nan 0.000 0.270 61 P C -2.506 174.759 177.300 -0.058 0.000 1.227 61 P CA -0.715 62.330 63.100 -0.091 0.000 0.788 61 P CB -0.100 31.542 31.700 -0.095 0.000 0.926 62 P HA 0.048 nan 4.420 nan 0.000 0.267 62 P C -0.642 176.642 177.300 -0.026 0.000 1.209 62 P CA 0.699 63.776 63.100 -0.037 0.000 0.763 62 P CB 0.263 31.945 31.700 -0.031 0.000 0.816 63 L N 3.631 124.831 121.223 -0.038 0.000 2.312 63 L HA 0.221 4.558 4.340 -0.005 0.000 0.281 63 L C 1.515 178.381 176.870 -0.007 0.000 1.070 63 L CA -0.324 54.513 54.840 -0.005 0.000 0.805 63 L CB 0.748 42.802 42.059 -0.008 0.000 1.174 63 L HN 0.293 nan 8.230 nan 0.000 0.434 64 D N 1.420 121.835 120.400 0.024 0.000 2.249 64 D HA 0.032 4.669 4.640 -0.005 0.000 0.205 64 D C 0.040 176.382 176.300 0.071 0.000 0.962 64 D CA 1.106 55.122 54.000 0.027 0.000 0.860 64 D CB 0.829 41.654 40.800 0.041 0.000 0.955 64 D HN 0.154 nan 8.370 nan 0.000 0.505 65 V N 1.645 121.600 119.914 0.068 0.000 2.623 65 V HA 0.302 4.419 4.120 -0.005 0.000 0.304 65 V C -0.724 175.373 176.094 0.004 0.000 1.054 65 V CA -0.949 61.395 62.300 0.074 0.000 0.882 65 V CB 2.629 34.486 31.823 0.056 0.000 1.002 65 V HN -0.128 nan 8.190 nan 0.000 0.424 66 I N 4.755 125.326 120.570 0.003 0.000 2.378 66 I HA 0.720 4.887 4.170 -0.005 0.000 0.291 66 I C -0.614 175.490 176.117 -0.021 0.000 0.992 66 I CA -0.021 61.266 61.300 -0.022 0.000 1.154 66 I CB 1.257 39.237 38.000 -0.034 0.000 1.315 66 I HN 0.797 nan 8.210 nan 0.000 0.448 67 C N 8.753 128.003 119.300 -0.083 0.000 2.364 67 C HA 0.619 5.076 4.460 -0.005 0.000 0.324 67 C C -0.781 174.266 174.990 0.096 0.000 1.234 67 C CA -0.749 58.239 59.018 -0.051 0.000 1.417 67 C CB 0.259 27.835 27.740 -0.273 0.000 2.101 67 C HN 0.576 nan 8.230 nan 0.000 0.466 68 I N 8.932 129.566 120.570 0.107 0.000 2.307 68 I HA 0.372 4.539 4.170 -0.005 0.000 0.289 68 I C -1.765 174.457 176.117 0.176 0.000 1.021 68 I CA -2.666 58.743 61.300 0.182 0.000 1.224 68 I CB 0.805 38.874 38.000 0.114 0.000 1.376 68 I HN 0.483 nan 8.210 nan 0.000 0.470 69 P HA 0.295 nan 4.420 nan 0.000 0.277 69 P C 0.116 177.571 177.300 0.259 0.000 1.271 69 P CA -0.055 63.148 63.100 0.172 0.000 0.795 69 P CB 1.429 33.176 31.700 0.078 0.000 1.101 70 G N -2.130 106.756 108.800 0.142 0.000 2.795 70 G HA2 0.711 4.668 3.960 -0.005 0.000 0.267 70 G HA3 0.711 4.668 3.960 -0.005 0.000 0.267 70 G C -0.261 174.725 174.900 0.142 0.000 1.362 70 G CA -0.611 44.576 45.100 0.145 0.000 1.048 70 G HN 0.833 nan 8.290 nan 0.000 0.547 71 G N -2.784 106.037 108.800 0.035 0.000 2.347 71 G HA2 0.254 4.211 3.960 -0.005 0.000 0.341 71 G HA3 0.254 4.211 3.960 -0.005 0.000 0.341 71 G C 0.697 175.587 174.900 -0.017 0.000 1.287 71 G CA 0.500 45.596 45.100 -0.007 0.000 0.984 71 G HN 0.922 nan 8.290 nan 0.000 0.526 72 T N 0.517 115.058 114.554 -0.022 0.000 2.685 72 T HA -0.104 4.243 4.350 -0.005 0.000 0.268 72 T C 2.504 177.212 174.700 0.014 0.000 1.034 72 T CA 2.884 64.972 62.100 -0.020 0.000 1.149 72 T CB -0.647 68.216 68.868 -0.009 0.000 0.860 72 T HN 1.526 nan 8.240 nan 0.000 0.449 73 G N 0.438 109.311 108.800 0.122 0.000 2.625 73 G HA2 -0.055 3.902 3.960 -0.005 0.000 0.214 73 G HA3 -0.055 3.902 3.960 -0.005 0.000 0.214 73 G C 1.584 176.448 174.900 -0.061 0.000 1.132 73 G CA 0.272 45.462 45.100 0.150 0.000 0.782 73 G HN 0.433 nan 8.290 nan 0.000 0.538 74 V N 1.460 121.314 119.914 -0.099 0.000 2.392 74 V HA -0.142 3.975 4.120 -0.005 0.000 0.249 74 V C 3.099 179.074 176.094 -0.197 0.000 1.059 74 V CA 2.106 64.244 62.300 -0.269 0.000 1.051 74 V CB -0.831 30.868 31.823 -0.207 0.000 0.658 74 V HN 0.431 nan 8.190 nan 0.000 0.455 75 G N -0.523 108.203 108.800 -0.124 0.000 2.440 75 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.218 75 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.218 75 G C 1.777 176.638 174.900 -0.065 0.000 1.154 75 G CA 1.093 46.144 45.100 -0.083 0.000 0.767 75 G HN 0.622 nan 8.290 nan 0.000 0.552 76 A N 0.624 123.411 122.820 -0.055 0.000 1.902 76 A HA 0.084 4.401 4.320 -0.005 0.000 0.217 76 A C 2.440 180.006 177.584 -0.030 0.000 1.181 76 A CA 1.315 53.339 52.037 -0.022 0.000 0.623 76 A CB -0.438 18.569 19.000 0.012 0.000 0.818 76 A HN 0.354 nan 8.150 nan 0.000 0.443 77 L N -1.176 119.987 121.223 -0.100 0.000 2.131 77 L HA -0.189 4.148 4.340 -0.005 0.000 0.210 77 L C 2.669 179.500 176.870 -0.064 0.000 1.092 77 L CA 1.333 56.117 54.840 -0.093 0.000 0.759 77 L CB -0.510 41.380 42.059 -0.281 0.000 0.903 77 L HN 0.425 nan 8.230 nan 0.000 0.435 78 M N -0.800 118.750 119.600 -0.083 0.000 2.549 78 M HA -0.140 4.337 4.480 -0.005 0.000 0.260 78 M C 0.643 176.924 176.300 -0.032 0.000 1.076 78 M CA 1.418 56.681 55.300 -0.061 0.000 1.090 78 M CB -0.017 32.542 32.600 -0.068 0.000 1.418 78 M HN 0.213 nan 8.290 nan 0.000 0.486 79 E N -0.461 119.728 120.200 -0.019 0.000 2.995 79 E HA 0.068 4.415 4.350 -0.005 0.000 0.203 79 E C -0.586 176.020 176.600 0.011 0.000 0.980 79 E CA -0.142 56.255 56.400 -0.005 0.000 1.172 79 E CB 0.467 30.163 29.700 -0.006 0.000 1.088 79 E HN 0.097 nan 8.360 nan 0.000 0.463 80 D N 1.406 121.819 120.400 0.023 0.000 2.473 80 D HA 0.149 4.787 4.640 -0.005 0.000 0.226 80 D C -1.882 174.446 176.300 0.046 0.000 1.089 80 D CA -2.461 51.567 54.000 0.048 0.000 0.883 80 D CB 1.555 42.410 40.800 0.091 0.000 1.029 80 D HN -0.129 nan 8.370 nan 0.000 0.517 81 P HA -0.117 nan 4.420 nan 0.000 0.218 81 P C 1.239 178.568 177.300 0.049 0.000 1.148 81 P CA 1.105 64.223 63.100 0.030 0.000 0.822 81 P CB 0.468 32.180 31.700 0.020 0.000 0.784 82 Q N -0.660 119.182 119.800 0.070 0.000 2.016 82 Q HA -0.113 4.224 4.340 -0.005 0.000 0.200 82 Q C 2.297 178.403 176.000 0.176 0.000 0.978 82 Q CA 1.679 57.557 55.803 0.126 0.000 0.833 82 Q CB -0.773 28.037 28.738 0.119 0.000 0.895 82 Q HN 0.151 nan 8.270 nan 0.000 0.427 83 A N 0.937 123.868 122.820 0.185 0.000 1.883 83 A HA -0.187 4.130 4.320 -0.005 0.000 0.217 83 A C 2.082 179.713 177.584 0.079 0.000 1.186 83 A CA 1.285 53.430 52.037 0.180 0.000 0.624 83 A CB -0.793 18.363 19.000 0.261 0.000 0.822 83 A HN 0.298 nan 8.150 nan 0.000 0.444 84 L N -0.979 120.276 121.223 0.053 0.000 2.046 84 L HA -0.175 4.162 4.340 -0.005 0.000 0.208 84 L C 3.069 179.931 176.870 -0.015 0.000 1.077 84 L CA 1.082 55.928 54.840 0.010 0.000 0.747 84 L CB -0.606 41.454 42.059 0.002 0.000 0.896 84 L HN 0.439 nan 8.230 nan 0.000 0.432 85 A N -0.250 122.571 122.820 0.001 0.000 1.930 85 A HA -0.233 4.084 4.320 -0.005 0.000 0.217 85 A C 2.160 179.709 177.584 -0.059 0.000 1.175 85 A CA 1.182 53.207 52.037 -0.019 0.000 0.627 85 A CB -0.708 18.298 19.000 0.011 0.000 0.815 85 A HN 0.396 nan 8.150 nan 0.000 0.443 86 F N 0.826 120.634 119.950 -0.237 0.000 2.102 86 F HA -0.152 4.372 4.527 -0.005 0.000 0.298 86 F C 1.905 177.526 175.800 -0.298 0.000 1.105 86 F CA 1.712 59.467 58.000 -0.408 0.000 1.239 86 F CB -0.268 38.093 39.000 -1.065 0.000 0.991 86 F HN 0.179 nan 8.300 nan 0.000 0.474 87 I N 0.247 120.655 120.570 -0.270 0.000 2.208 87 I HA -0.317 3.850 4.170 -0.005 0.000 0.245 87 I C 2.581 178.539 176.117 -0.265 0.000 1.097 87 I CA 1.425 62.565 61.300 -0.267 0.000 1.363 87 I CB -0.525 37.430 38.000 -0.075 0.000 1.051 87 I HN 0.090 nan 8.210 nan 0.000 0.413 88 R N 0.250 120.638 120.500 -0.187 0.000 2.081 88 R HA -0.240 4.097 4.340 -0.005 0.000 0.235 88 R C 2.310 178.495 176.300 -0.192 0.000 1.131 88 R CA 1.626 57.635 56.100 -0.151 0.000 0.960 88 R CB -0.447 29.794 30.300 -0.098 0.000 0.856 88 R HN 0.502 nan 8.270 nan 0.000 0.436 89 Q N 0.549 120.198 119.800 -0.251 0.000 2.061 89 Q HA -0.217 4.120 4.340 -0.005 0.000 0.204 89 Q C 2.014 177.837 176.000 -0.296 0.000 0.984 89 Q CA 1.478 57.130 55.803 -0.251 0.000 0.846 89 Q CB 0.144 28.724 28.738 -0.264 0.000 0.902 89 Q HN 0.316 nan 8.270 nan 0.000 0.421 90 Q N -0.551 118.973 119.800 -0.460 0.000 2.123 90 Q HA -0.037 4.301 4.340 -0.005 0.000 0.199 90 Q C 1.958 177.819 176.000 -0.232 0.000 0.966 90 Q CA 1.201 56.774 55.803 -0.383 0.000 0.845 90 Q CB -0.121 28.293 28.738 -0.541 0.000 0.907 90 Q HN 0.492 nan 8.270 nan 0.000 0.439 91 A N 1.041 123.736 122.820 -0.209 0.000 2.067 91 A HA -0.001 4.316 4.320 -0.005 0.000 0.219 91 A C 2.303 179.821 177.584 -0.110 0.000 1.158 91 A CA 1.339 53.298 52.037 -0.131 0.000 0.661 91 A CB -0.441 18.494 19.000 -0.108 0.000 0.801 91 A HN 0.335 nan 8.150 nan 0.000 0.452 92 A N -0.483 122.266 122.820 -0.118 0.000 1.917 92 A HA -0.174 4.143 4.320 -0.005 0.000 0.219 92 A C 2.099 179.631 177.584 -0.087 0.000 1.182 92 A CA 1.678 53.659 52.037 -0.094 0.000 0.633 92 A CB -0.230 18.715 19.000 -0.093 0.000 0.819 92 A HN 0.371 nan 8.150 nan 0.000 0.448 93 R N -1.602 118.840 120.500 -0.095 0.000 2.509 93 R HA 0.370 4.707 4.340 -0.005 0.000 0.297 93 R C 0.463 176.707 176.300 -0.094 0.000 0.951 93 R CA 0.509 56.556 56.100 -0.087 0.000 1.103 93 R CB -0.529 29.725 30.300 -0.077 0.000 1.283 93 R HN 0.415 nan 8.270 nan 0.000 0.534 94 A N 1.438 124.200 122.820 -0.096 0.000 2.498 94 A HA 0.050 4.367 4.320 -0.005 0.000 0.239 94 A C 1.469 178.978 177.584 -0.126 0.000 1.068 94 A CA -0.032 51.952 52.037 -0.087 0.000 0.766 94 A CB 0.358 19.319 19.000 -0.065 0.000 1.003 94 A HN 0.276 nan 8.150 nan 0.000 0.497 95 R N 0.617 121.021 120.500 -0.160 0.000 2.096 95 R HA -0.086 4.251 4.340 -0.005 0.000 0.235 95 R C -0.757 175.189 176.300 -0.589 0.000 1.127 95 R CA 1.404 57.280 56.100 -0.372 0.000 0.968 95 R CB -0.108 29.965 30.300 -0.378 0.000 0.861 95 R HN 0.731 nan 8.270 nan 0.000 0.440 96 Y N -0.965 119.321 120.300 -0.024 0.000 2.386 96 Y HA 0.376 4.924 4.550 -0.002 0.000 0.334 96 Y C -0.920 174.978 175.900 -0.004 0.000 1.002 96 Y CA -1.068 57.027 58.100 -0.009 0.000 1.068 96 Y CB 2.333 40.789 38.460 -0.006 0.000 1.203 96 Y HN -0.330 nan 8.280 nan 0.000 0.443 97 V N 3.585 123.586 119.914 0.146 0.000 2.347 97 V HA 0.701 4.818 4.120 -0.005 0.000 0.280 97 V C -0.153 176.018 176.094 0.129 0.000 1.021 97 V CA -0.434 61.918 62.300 0.086 0.000 0.847 97 V CB 1.338 33.178 31.823 0.028 0.000 0.990 97 V HN 0.901 nan 8.190 nan 0.000 0.444 98 T N 1.375 116.005 114.554 0.126 0.000 2.864 98 T HA 0.887 5.234 4.350 -0.005 0.000 0.299 98 T C -0.537 174.194 174.700 0.051 0.000 1.166 98 T CA -0.347 61.865 62.100 0.186 0.000 1.007 98 T CB 2.275 71.403 68.868 0.432 0.000 1.219 98 T HN 0.938 nan 8.240 nan 0.000 0.506 99 S N -0.121 115.531 115.700 -0.080 0.000 2.588 99 S HA 0.798 5.265 4.470 -0.005 0.000 0.269 99 S C -1.261 173.079 174.600 -0.434 0.000 1.157 99 S CA -0.721 57.372 58.200 -0.177 0.000 0.824 99 S CB 1.263 64.421 63.200 -0.070 0.000 1.126 99 S HN 0.943 nan 8.310 nan 0.000 0.464 103 G N 2.411 111.195 108.800 -0.027 0.000 2.462 103 G HA2 -0.143 3.814 3.960 -0.005 0.000 0.220 103 G HA3 -0.143 3.814 3.960 -0.005 0.000 0.220 103 G C 1.686 176.562 174.900 -0.040 0.000 1.121 103 G CA 1.475 46.571 45.100 -0.007 0.000 0.758 103 G HN 0.922 nan 8.290 nan 0.000 0.559 104 S N 0.495 116.163 115.700 -0.052 0.000 2.447 104 S HA 0.050 4.517 4.470 -0.005 0.000 0.233 104 S C 2.211 176.773 174.600 -0.063 0.000 1.006 104 S CA 0.712 58.881 58.200 -0.053 0.000 0.957 104 S CB -0.280 62.887 63.200 -0.056 0.000 0.773 104 S HN 0.331 nan 8.310 nan 0.000 0.507 105 L N 1.075 122.250 121.223 -0.081 0.000 2.201 105 L HA -0.024 4.314 4.340 -0.005 0.000 0.212 105 L C 2.509 179.331 176.870 -0.080 0.000 1.105 105 L CA 0.667 55.457 54.840 -0.084 0.000 0.775 105 L CB -0.774 41.219 42.059 -0.109 0.000 0.913 105 L HN 0.252 nan 8.230 nan 0.000 0.440 106 V N 0.104 119.965 119.914 -0.088 0.000 2.307 106 V HA -0.250 3.867 4.120 -0.005 0.000 0.245 106 V C 2.438 178.501 176.094 -0.053 0.000 1.045 106 V CA 1.409 63.659 62.300 -0.084 0.000 1.024 106 V CB -0.418 31.338 31.823 -0.111 0.000 0.651 106 V HN 0.328 nan 8.190 nan 0.000 0.449 107 L N 0.707 121.905 121.223 -0.042 0.000 2.043 107 L HA -0.148 4.189 4.340 -0.005 0.000 0.212 107 L C 2.677 179.526 176.870 -0.035 0.000 1.075 107 L CA 1.873 56.693 54.840 -0.032 0.000 0.752 107 L CB -1.271 40.774 42.059 -0.023 0.000 0.891 107 L HN 0.491 nan 8.230 nan 0.000 0.432 108 G N -0.364 108.412 108.800 -0.041 0.000 2.459 108 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.217 108 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.217 108 G C 1.759 176.638 174.900 -0.035 0.000 1.183 108 G CA 0.831 45.908 45.100 -0.038 0.000 0.776 108 G HN 0.478 nan 8.290 nan 0.000 0.552 109 A N 0.948 123.744 122.820 -0.040 0.000 1.972 109 A HA 0.300 4.617 4.320 -0.005 0.000 0.219 109 A C 2.645 180.211 177.584 -0.030 0.000 1.169 109 A CA 2.057 54.072 52.037 -0.035 0.000 0.635 109 A CB -0.538 18.438 19.000 -0.041 0.000 0.810 109 A HN 0.851 nan 8.150 nan 0.000 0.446 110 A N -1.899 120.901 122.820 -0.032 0.000 2.206 110 A HA 0.382 4.699 4.320 -0.005 0.000 0.211 110 A C 1.868 179.433 177.584 -0.031 0.000 1.158 110 A CA 1.293 53.312 52.037 -0.031 0.000 0.761 110 A CB -0.891 18.087 19.000 -0.036 0.000 0.801 110 A HN 1.878 nan 8.150 nan 0.000 0.473 111 G N -1.511 107.272 108.800 -0.028 0.000 2.157 111 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.248 111 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.248 111 G C 0.618 175.502 174.900 -0.026 0.000 0.979 111 G CA 0.398 45.483 45.100 -0.025 0.000 0.650 111 G HN 0.484 nan 8.290 nan 0.000 0.529 112 L N -0.159 121.047 121.223 -0.028 0.000 2.592 112 L HA 0.393 4.730 4.340 -0.005 0.000 0.227 112 L C 2.039 178.898 176.870 -0.019 0.000 1.127 112 L CA 0.206 55.030 54.840 -0.026 0.000 0.884 112 L CB 0.074 42.115 42.059 -0.030 0.000 1.065 112 L HN 0.273 nan 8.230 nan 0.000 0.457 113 L N -0.827 120.384 121.223 -0.019 0.000 2.728 113 L HA 0.172 4.509 4.340 -0.005 0.000 0.238 113 L C 0.423 177.285 176.870 -0.013 0.000 1.143 113 L CA -0.103 54.727 54.840 -0.016 0.000 0.937 113 L CB 0.143 42.187 42.059 -0.024 0.000 1.225 113 L HN 0.239 nan 8.230 nan 0.000 0.507 114 Q N 0.973 120.765 119.800 -0.013 0.000 2.262 114 Q HA 0.202 4.539 4.340 -0.005 0.000 0.272 114 Q C 1.177 177.174 176.000 -0.005 0.000 1.076 114 Q CA 0.702 56.499 55.803 -0.010 0.000 0.905 114 Q CB 0.583 29.315 28.738 -0.011 0.000 1.182 114 Q HN 0.413 nan 8.270 nan 0.000 0.390 115 G N 2.509 111.308 108.800 -0.002 0.000 2.155 115 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.257 115 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.257 115 G C -0.152 174.752 174.900 0.005 0.000 0.983 115 G CA -0.110 44.992 45.100 0.003 0.000 0.676 115 G HN 0.394 nan 8.290 nan 0.000 0.528 116 K N 0.388 120.790 120.400 0.003 0.000 2.159 116 K HA 0.448 4.765 4.320 -0.005 0.000 0.266 116 K C 0.745 177.351 176.600 0.010 0.000 0.975 116 K CA -0.857 55.435 56.287 0.008 0.000 0.865 116 K CB 1.317 33.820 32.500 0.006 0.000 1.087 116 K HN 0.327 nan 8.250 nan 0.000 0.446 117 R N 0.841 121.354 120.500 0.020 0.000 2.537 117 R HA 0.354 4.691 4.340 -0.005 0.000 0.280 117 R C -0.123 176.189 176.300 0.020 0.000 1.058 117 R CA 0.121 56.236 56.100 0.025 0.000 1.057 117 R CB 0.535 30.858 30.300 0.038 0.000 0.973 117 R HN 0.723 nan 8.270 nan 0.000 0.438 118 A N 1.649 124.472 122.820 0.004 0.000 2.612 118 A HA 0.554 4.871 4.320 -0.005 0.000 0.293 118 A C -0.925 176.633 177.584 -0.044 0.000 1.075 118 A CA -0.586 51.444 52.037 -0.011 0.000 0.680 118 A CB 2.223 21.202 19.000 -0.035 0.000 1.279 118 A HN 0.555 nan 8.150 nan 0.000 0.411 119 T N -0.806 113.732 114.554 -0.026 0.000 2.858 119 T HA 0.889 5.237 4.350 -0.005 0.000 0.285 119 T C -0.290 174.364 174.700 -0.077 0.000 1.052 119 T CA 0.435 62.518 62.100 -0.029 0.000 1.009 119 T CB 1.891 70.851 68.868 0.154 0.000 1.241 119 T HN 1.585 nan 8.240 nan 0.000 0.542 120 T N -0.616 113.927 114.554 -0.019 0.000 2.653 120 T HA 0.295 4.642 4.350 -0.005 0.000 0.306 120 T C -1.556 173.276 174.700 0.221 0.000 1.426 120 T CA -0.603 61.527 62.100 0.050 0.000 1.008 120 T CB 0.518 69.366 68.868 -0.033 0.000 1.692 120 T HN 0.711 nan 8.240 nan 0.000 0.483 121 H N 2.115 121.260 119.070 0.126 0.000 3.001 121 H HA 0.011 4.565 4.556 -0.004 0.000 0.334 121 H C 1.587 177.046 175.328 0.218 0.000 1.034 121 H CA 1.045 57.190 56.048 0.162 0.000 1.420 121 H CB 0.380 30.205 29.762 0.104 0.000 1.405 121 H HN 0.757 nan 8.280 nan 0.000 0.593 122 W N 4.206 125.511 121.300 0.009 0.000 2.331 122 W HA -0.179 4.478 4.660 -0.006 0.000 0.291 122 W C 1.175 177.850 176.519 0.261 0.000 1.214 122 W CA 0.979 58.403 57.345 0.131 0.000 1.228 122 W CB -1.130 28.317 29.460 -0.022 0.000 1.135 122 W HN 0.603 nan 8.180 nan 0.000 0.537 123 A N -0.285 122.229 122.820 -0.509 0.000 2.119 123 A HA -0.051 4.266 4.320 -0.005 0.000 0.217 123 A C 1.083 178.381 177.584 -0.478 0.000 1.153 123 A CA 0.852 52.397 52.037 -0.821 0.000 0.692 123 A CB -0.930 17.281 19.000 -1.315 0.000 0.799 123 A HN 0.434 nan 8.150 nan 0.000 0.458 124 Y N -2.854 117.436 120.300 -0.017 0.000 2.557 124 Y HA 0.166 4.713 4.550 -0.005 0.000 0.247 124 Y C 1.793 177.733 175.900 0.066 0.000 1.164 124 Y CA -0.446 57.652 58.100 -0.003 0.000 1.218 124 Y CB -0.106 38.322 38.460 -0.052 0.000 1.210 124 Y HN 0.456 nan 8.280 nan 0.000 0.529 125 H N 1.764 120.930 119.070 0.159 0.000 2.422 125 H HA -0.157 4.396 4.556 -0.005 0.000 0.298 125 H C 1.595 176.977 175.328 0.090 0.000 1.098 125 H CA 1.955 58.075 56.048 0.120 0.000 1.315 125 H CB 0.336 30.185 29.762 0.145 0.000 1.382 125 H HN 0.691 nan 8.280 nan 0.000 0.523 126 E N 0.508 120.835 120.200 0.211 0.000 2.401 126 E HA -0.119 4.228 4.350 -0.005 0.000 0.199 126 E C 1.782 178.429 176.600 0.077 0.000 1.023 126 E CA 0.630 57.116 56.400 0.143 0.000 0.859 126 E CB -0.291 29.480 29.700 0.117 0.000 0.780 126 E HN 0.449 nan 8.360 nan 0.000 0.523 127 L N 0.515 121.775 121.223 0.062 0.000 2.558 127 L HA 0.068 4.405 4.340 -0.005 0.000 0.225 127 L C 2.144 179.007 176.870 -0.013 0.000 1.128 127 L CA -0.008 54.851 54.840 0.032 0.000 0.868 127 L CB -0.163 41.930 42.059 0.057 0.000 1.006 127 L HN 0.184 nan 8.230 nan 0.000 0.454 128 L N 0.053 121.243 121.223 -0.055 0.000 2.027 128 L HA -0.148 4.189 4.340 -0.005 0.000 0.206 128 L C 2.938 179.782 176.870 -0.043 0.000 1.074 128 L CA 1.288 56.074 54.840 -0.089 0.000 0.745 128 L CB -0.641 41.297 42.059 -0.201 0.000 0.898 128 L HN 0.258 nan 8.230 nan 0.000 0.433 129 A N 0.565 123.376 122.820 -0.015 0.000 1.883 129 A HA -0.131 4.186 4.320 -0.005 0.000 0.217 129 A C -0.076 177.510 177.584 0.003 0.000 1.186 129 A CA 1.772 53.812 52.037 0.006 0.000 0.624 129 A CB -1.931 17.088 19.000 0.032 0.000 0.822 129 A HN 0.315 nan 8.150 nan 0.000 0.444 130 P HA -0.083 nan 4.420 nan 0.000 0.222 130 P C 0.958 178.253 177.300 -0.007 0.000 1.147 130 P CA 0.831 63.932 63.100 0.001 0.000 0.790 130 P CB -0.172 31.529 31.700 0.003 0.000 0.780 131 L N -1.986 119.228 121.223 -0.014 0.000 2.591 131 L HA 0.282 4.619 4.340 -0.005 0.000 0.228 131 L C 1.592 178.451 176.870 -0.018 0.000 1.133 131 L CA 0.666 55.494 54.840 -0.019 0.000 0.880 131 L CB -0.787 41.255 42.059 -0.029 0.000 1.033 131 L HN 0.114 nan 8.230 nan 0.000 0.450 132 G N -0.368 108.425 108.800 -0.012 0.000 2.179 132 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.220 132 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.220 132 G C 0.405 175.299 174.900 -0.009 0.000 0.990 132 G CA -0.106 44.989 45.100 -0.008 0.000 0.646 132 G HN 0.459 nan 8.290 nan 0.000 0.517 133 A N 0.025 122.835 122.820 -0.017 0.000 2.351 133 A HA 0.701 5.018 4.320 -0.005 0.000 0.257 133 A C 0.542 178.122 177.584 -0.007 0.000 1.087 133 A CA -0.031 51.994 52.037 -0.019 0.000 0.798 133 A CB 0.262 19.235 19.000 -0.044 0.000 1.033 133 A HN 0.810 nan 8.150 nan 0.000 0.488 134 I N 3.284 123.855 120.570 0.002 0.000 2.294 134 I HA 0.207 4.374 4.170 -0.005 0.000 0.295 134 I C -1.923 174.204 176.117 0.016 0.000 1.098 134 I CA -1.719 59.593 61.300 0.019 0.000 1.277 134 I CB 0.858 38.874 38.000 0.027 0.000 1.434 134 I HN 0.429 nan 8.210 nan 0.000 0.498 135 P HA 0.094 nan 4.420 nan 0.000 0.271 135 P C -0.638 176.706 177.300 0.073 0.000 1.216 135 P CA 0.015 63.122 63.100 0.011 0.000 0.771 135 P CB 1.387 33.123 31.700 0.059 0.000 0.864 136 V N 4.352 124.312 119.914 0.076 0.000 2.531 136 V HA 0.186 4.303 4.120 -0.005 0.000 0.301 136 V C 0.456 176.602 176.094 0.086 0.000 1.034 136 V CA -0.533 61.826 62.300 0.099 0.000 0.865 136 V CB 1.380 33.257 31.823 0.091 0.000 0.995 136 V HN 0.567 nan 8.190 nan 0.000 0.424 137 H N 3.928 123.063 119.070 0.108 0.000 2.680 137 H HA 0.451 5.004 4.556 -0.005 0.000 0.224 137 H C -0.192 175.156 175.328 0.034 0.000 1.866 137 H CA 0.039 56.076 56.048 -0.019 0.000 1.302 137 H CB 0.482 30.166 29.762 -0.131 0.000 1.709 137 H HN 0.675 nan 8.280 nan 0.000 0.537 138 E N 0.256 120.544 120.200 0.147 0.000 2.359 138 E HA 0.264 4.611 4.350 -0.005 0.000 0.266 138 E C 0.896 177.572 176.600 0.127 0.000 0.920 138 E CA -0.785 55.688 56.400 0.120 0.000 0.788 138 E CB 2.493 32.256 29.700 0.104 0.000 1.279 138 E HN 0.208 nan 8.360 nan 0.000 0.438 139 R N 0.190 120.758 120.500 0.113 0.000 2.119 139 R HA 0.091 4.428 4.340 -0.005 0.000 0.222 139 R C -0.267 176.117 176.300 0.140 0.000 1.088 139 R CA 0.821 56.995 56.100 0.123 0.000 0.984 139 R CB 0.418 30.785 30.300 0.111 0.000 0.884 139 R HN 0.231 nan 8.270 nan 0.000 0.447 140 V N 1.180 121.176 119.914 0.136 0.000 2.623 140 V HA 0.353 4.471 4.120 -0.005 0.000 0.304 140 V C -1.084 175.087 176.094 0.128 0.000 1.054 140 V CA -0.850 61.545 62.300 0.159 0.000 0.882 140 V CB 2.061 33.981 31.823 0.161 0.000 1.002 140 V HN -0.196 nan 8.190 nan 0.000 0.424 141 V N 4.770 124.764 119.914 0.132 0.000 2.483 141 V HA 0.611 4.728 4.120 -0.005 0.000 0.297 141 V C -0.220 175.936 176.094 0.104 0.000 1.027 141 V CA -0.767 61.595 62.300 0.104 0.000 0.855 141 V CB 2.041 33.919 31.823 0.091 0.000 0.995 141 V HN 0.893 nan 8.190 nan 0.000 0.424 142 R N 2.885 123.436 120.500 0.086 0.000 2.460 142 R HA 0.649 4.986 4.340 -0.005 0.000 0.303 142 R C -1.213 175.130 176.300 0.071 0.000 0.968 142 R CA -0.253 55.898 56.100 0.084 0.000 0.889 142 R CB 1.362 31.706 30.300 0.074 0.000 1.123 142 R HN 0.713 nan 8.270 nan 0.000 0.455 143 D N 3.591 124.033 120.400 0.071 0.000 2.336 143 D HA 0.333 4.970 4.640 -0.005 0.000 0.248 143 D C 0.448 176.778 176.300 0.051 0.000 1.326 143 D CA 0.844 54.876 54.000 0.053 0.000 0.973 143 D CB 1.118 41.944 40.800 0.043 0.000 1.255 143 D HN 0.730 nan 8.370 nan 0.000 0.558 144 G N 4.595 113.423 108.800 0.047 0.000 2.596 144 G HA2 -0.366 3.591 3.960 -0.005 0.000 0.304 144 G HA3 -0.366 3.591 3.960 -0.005 0.000 0.304 144 G C 0.755 175.692 174.900 0.063 0.000 1.189 144 G CA 0.570 45.693 45.100 0.037 0.000 0.986 144 G HN 0.666 nan 8.290 nan 0.000 0.548 145 N N 0.806 119.527 118.700 0.035 0.000 2.268 145 N HA 0.312 5.049 4.740 -0.005 0.000 0.204 145 N C 0.503 176.091 175.510 0.130 0.000 1.124 145 N CA 0.407 53.492 53.050 0.058 0.000 0.838 145 N CB 0.283 38.707 38.487 -0.105 0.000 0.994 145 N HN 0.723 nan 8.380 nan 0.000 0.489 146 L N 0.895 122.181 121.223 0.106 0.000 2.292 146 L HA 0.522 4.859 4.340 -0.005 0.000 0.284 146 L C -1.078 175.880 176.870 0.146 0.000 1.065 146 L CA -0.645 54.263 54.840 0.113 0.000 0.806 146 L CB 0.999 43.099 42.059 0.067 0.000 1.175 146 L HN 0.067 nan 8.230 nan 0.000 0.431 147 L N 5.225 126.561 121.223 0.189 0.000 2.446 147 L HA 0.585 4.922 4.340 -0.005 0.000 0.268 147 L C -0.626 176.434 176.870 0.317 0.000 0.975 147 L CA -0.053 54.925 54.840 0.230 0.000 0.848 147 L CB 1.571 43.746 42.059 0.193 0.000 1.225 147 L HN 0.825 nan 8.230 nan 0.000 0.410 148 T N 1.131 115.811 114.554 0.210 0.000 2.823 148 T HA 0.898 5.245 4.350 -0.005 0.000 0.279 148 T C 0.134 174.913 174.700 0.132 0.000 0.998 148 T CA -0.418 61.746 62.100 0.107 0.000 0.994 148 T CB 1.772 70.664 68.868 0.041 0.000 0.960 148 T HN 0.801 nan 8.240 nan 0.000 0.448 149 G N 0.776 109.573 108.800 -0.004 0.000 2.441 149 G HA2 0.648 4.605 3.960 -0.005 0.000 0.334 149 G HA3 0.648 4.605 3.960 -0.005 0.000 0.334 149 G C 0.400 175.325 174.900 0.040 0.000 1.161 149 G CA -0.584 44.545 45.100 0.048 0.000 0.935 149 G HN 0.993 nan 8.290 nan 0.000 0.488 150 G N -0.541 108.317 108.800 0.096 0.000 2.468 150 G HA2 0.490 4.447 3.960 -0.005 0.000 0.264 150 G HA3 0.490 4.447 3.960 -0.005 0.000 0.264 150 G C 0.771 175.733 174.900 0.102 0.000 1.460 150 G CA 0.079 45.248 45.100 0.115 0.000 1.060 150 G HN 0.915 nan 8.290 nan 0.000 0.543 151 G N -1.546 107.313 108.800 0.098 0.000 2.544 151 G HA2 0.355 4.312 3.960 -0.005 0.000 0.242 151 G HA3 0.355 4.312 3.960 -0.005 0.000 0.242 151 G C 1.185 176.173 174.900 0.147 0.000 1.247 151 G CA 0.175 45.353 45.100 0.130 0.000 0.840 151 G HN 0.662 nan 8.290 nan 0.000 0.578 152 I N 0.138 120.822 120.570 0.190 0.000 4.763 152 I HA -0.454 3.713 4.170 -0.005 0.000 0.060 152 I C 2.899 179.071 176.117 0.092 0.000 0.639 152 I CA 2.843 64.219 61.300 0.128 0.000 0.478 152 I CB -1.383 36.703 38.000 0.144 0.000 0.466 152 I HN 0.677 nan 8.210 nan 0.000 0.169 153 T N -0.497 114.119 114.554 0.104 0.000 3.051 153 T HA 0.115 4.462 4.350 -0.005 0.000 0.269 153 T C 1.648 176.408 174.700 0.100 0.000 1.127 153 T CA 0.964 63.119 62.100 0.092 0.000 1.107 153 T CB -0.396 68.538 68.868 0.110 0.000 0.898 153 T HN 0.617 nan 8.240 nan 0.000 0.517 154 A N 1.685 124.571 122.820 0.110 0.000 2.076 154 A HA 0.191 4.508 4.320 -0.005 0.000 0.220 154 A C 2.658 180.328 177.584 0.144 0.000 1.160 154 A CA 1.448 53.562 52.037 0.129 0.000 0.653 154 A CB -1.613 17.460 19.000 0.122 0.000 0.801 154 A HN 0.622 nan 8.150 nan 0.000 0.455 155 G N 0.287 109.150 108.800 0.104 0.000 2.475 155 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.220 155 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.220 155 G C 1.446 176.473 174.900 0.211 0.000 1.125 155 G CA 1.254 46.444 45.100 0.150 0.000 0.755 155 G HN 0.550 nan 8.290 nan 0.000 0.565 156 I N 0.654 121.258 120.570 0.055 0.000 2.233 156 I HA -0.083 4.084 4.170 -0.005 0.000 0.243 156 I C 2.280 178.358 176.117 -0.064 0.000 1.093 156 I CA 1.044 62.279 61.300 -0.109 0.000 1.380 156 I CB -0.197 37.564 38.000 -0.399 0.000 1.067 156 I HN 0.010 nan 8.210 nan 0.000 0.413 157 D N 0.921 121.358 120.400 0.061 0.000 2.097 157 D HA -0.224 4.414 4.640 -0.005 0.000 0.195 157 D C 1.925 178.297 176.300 0.120 0.000 0.989 157 D CA 1.300 55.382 54.000 0.137 0.000 0.827 157 D CB -0.518 40.395 40.800 0.189 0.000 0.966 157 D HN 0.261 nan 8.370 nan 0.000 0.456 158 F N 2.008 121.976 119.950 0.030 0.000 2.045 158 F HA -0.329 4.196 4.527 -0.003 0.000 0.297 158 F C 2.199 178.000 175.800 0.002 0.000 1.114 158 F CA 2.479 60.494 58.000 0.024 0.000 1.207 158 F CB -0.440 38.585 39.000 0.042 0.000 0.964 158 F HN -0.035 nan 8.300 nan 0.000 0.486 159 A N 0.426 123.191 122.820 -0.092 0.000 1.969 159 A HA -0.064 4.253 4.320 -0.005 0.000 0.218 159 A C 2.288 179.744 177.584 -0.214 0.000 1.169 159 A CA 1.617 53.523 52.037 -0.219 0.000 0.635 159 A CB -1.132 17.910 19.000 0.069 0.000 0.810 159 A HN 0.562 nan 8.150 nan 0.000 0.445 160 L N -0.906 120.240 121.223 -0.129 0.000 2.156 160 L HA -0.121 4.217 4.340 -0.005 0.000 0.208 160 L C 2.734 179.532 176.870 -0.119 0.000 1.095 160 L CA 1.522 56.302 54.840 -0.100 0.000 0.770 160 L CB -0.693 41.351 42.059 -0.024 0.000 0.914 160 L HN 0.321 nan 8.230 nan 0.000 0.439 161 T N 0.277 114.744 114.554 -0.145 0.000 2.708 161 T HA -0.212 4.135 4.350 -0.005 0.000 0.266 161 T C 1.830 176.385 174.700 -0.242 0.000 1.037 161 T CA 1.465 63.472 62.100 -0.154 0.000 1.146 161 T CB -0.272 68.518 68.868 -0.131 0.000 0.865 161 T HN 0.121 nan 8.240 nan 0.000 0.435 162 L N 1.512 122.488 121.223 -0.412 0.000 2.042 162 L HA 0.012 4.349 4.340 -0.005 0.000 0.210 162 L C 2.589 179.291 176.870 -0.281 0.000 1.076 162 L CA 1.951 56.504 54.840 -0.478 0.000 0.749 162 L CB -1.091 40.565 42.059 -0.672 0.000 0.893 162 L HN 0.234 nan 8.230 nan 0.000 0.432 163 A N -0.539 122.166 122.820 -0.192 0.000 1.908 163 A HA -0.138 4.180 4.320 -0.005 0.000 0.218 163 A C 2.449 180.037 177.584 0.007 0.000 1.181 163 A CA 1.916 53.901 52.037 -0.088 0.000 0.627 163 A CB -1.169 17.732 19.000 -0.166 0.000 0.818 163 A HN 0.587 nan 8.150 nan 0.000 0.445 164 A N -0.707 122.087 122.820 -0.043 0.000 1.930 164 A HA -0.108 4.209 4.320 -0.005 0.000 0.217 164 A C 1.973 179.573 177.584 0.027 0.000 1.175 164 A CA 2.017 54.058 52.037 0.007 0.000 0.627 164 A CB -0.394 18.596 19.000 -0.016 0.000 0.815 164 A HN 0.449 nan 8.150 nan 0.000 0.443 165 E N 0.208 120.378 120.200 -0.049 0.000 2.106 165 E HA -0.085 4.262 4.350 -0.005 0.000 0.192 165 E C 1.787 178.395 176.600 0.014 0.000 0.984 165 E CA 1.098 57.460 56.400 -0.064 0.000 0.806 165 E CB -0.327 29.209 29.700 -0.274 0.000 0.750 165 E HN 0.621 nan 8.360 nan 0.000 0.458 166 L N -1.345 119.896 121.223 0.030 0.000 2.162 166 L HA 0.049 4.386 4.340 -0.005 0.000 0.205 166 L C 1.425 178.272 176.870 -0.037 0.000 1.086 166 L CA 0.522 55.405 54.840 0.072 0.000 0.778 166 L CB -0.085 42.079 42.059 0.175 0.000 0.928 166 L HN 0.095 nan 8.230 nan 0.000 0.446 167 F N -0.894 119.043 119.950 -0.021 0.000 2.138 167 F HA 0.216 4.742 4.527 -0.001 0.000 0.212 167 F C -0.112 175.683 175.800 -0.009 0.000 1.162 167 F CA -0.736 57.258 58.000 -0.011 0.000 1.251 167 F CB 0.201 39.190 39.000 -0.018 0.000 1.676 167 F HN -0.014 nan 8.300 nan 0.000 0.409 168 D N -1.237 119.302 120.400 0.232 0.000 2.725 168 D HA 0.335 4.972 4.640 -0.005 0.000 0.292 168 D C 0.218 176.557 176.300 0.064 0.000 1.288 168 D CA -0.138 53.927 54.000 0.108 0.000 0.784 168 D CB 0.740 41.593 40.800 0.088 0.000 1.308 168 D HN 0.325 nan 8.370 nan 0.000 0.429 169 A N 0.385 123.228 122.820 0.038 0.000 1.892 169 A HA 0.099 4.416 4.320 -0.005 0.000 0.218 169 A C 2.168 179.758 177.584 0.010 0.000 1.188 169 A CA 3.246 55.294 52.037 0.018 0.000 0.631 169 A CB -1.366 17.643 19.000 0.016 0.000 0.822 169 A HN 0.939 nan 8.150 nan 0.000 0.447 170 A N -1.277 121.553 122.820 0.017 0.000 1.933 170 A HA -0.074 4.243 4.320 -0.005 0.000 0.218 170 A C 2.295 179.873 177.584 -0.009 0.000 1.175 170 A CA 2.290 54.332 52.037 0.008 0.000 0.628 170 A CB -1.187 17.823 19.000 0.016 0.000 0.814 170 A HN 0.453 nan 8.150 nan 0.000 0.444 171 T N 0.215 114.763 114.554 -0.010 0.000 2.737 171 T HA 0.008 4.355 4.350 -0.005 0.000 0.265 171 T C 2.269 176.894 174.700 -0.124 0.000 1.038 171 T CA 1.540 63.595 62.100 -0.075 0.000 1.144 171 T CB -0.461 68.355 68.868 -0.087 0.000 0.866 171 T HN 0.594 nan 8.240 nan 0.000 0.434 172 A N 1.453 124.218 122.820 -0.093 0.000 1.908 172 A HA -0.200 4.117 4.320 -0.005 0.000 0.218 172 A C 2.275 179.831 177.584 -0.048 0.000 1.181 172 A CA 1.700 53.686 52.037 -0.085 0.000 0.627 172 A CB -0.714 18.253 19.000 -0.055 0.000 0.818 172 A HN 0.566 nan 8.150 nan 0.000 0.445 173 Q N -1.139 118.645 119.800 -0.026 0.000 2.084 173 Q HA -0.193 4.144 4.340 -0.005 0.000 0.202 173 Q C 2.340 178.331 176.000 -0.015 0.000 0.978 173 Q CA 1.658 57.455 55.803 -0.009 0.000 0.844 173 Q CB -0.189 28.547 28.738 -0.003 0.000 0.898 173 Q HN 0.687 nan 8.270 nan 0.000 0.426 174 R N 0.215 120.697 120.500 -0.031 0.000 2.083 174 R HA -0.157 4.180 4.340 -0.005 0.000 0.237 174 R C 2.079 178.356 176.300 -0.037 0.000 1.137 174 R CA 1.392 57.472 56.100 -0.033 0.000 0.951 174 R CB -0.190 30.084 30.300 -0.044 0.000 0.851 174 R HN 0.088 nan 8.270 nan 0.000 0.434 175 V N 0.791 120.668 119.914 -0.062 0.000 2.427 175 V HA -0.240 3.877 4.120 -0.005 0.000 0.248 175 V C 2.444 178.527 176.094 -0.019 0.000 1.051 175 V CA 2.041 64.305 62.300 -0.061 0.000 1.048 175 V CB -0.601 31.157 31.823 -0.107 0.000 0.666 175 V HN 0.492 nan 8.190 nan 0.000 0.456 176 Q N -0.523 119.280 119.800 0.004 0.000 2.096 176 Q HA -0.259 4.078 4.340 -0.005 0.000 0.204 176 Q C 2.241 178.281 176.000 0.067 0.000 0.982 176 Q CA 1.998 57.841 55.803 0.068 0.000 0.850 176 Q CB -0.156 28.637 28.738 0.092 0.000 0.901 176 Q HN 0.552 nan 8.270 nan 0.000 0.422 177 L N 0.767 122.009 121.223 0.031 0.000 2.056 177 L HA -0.168 4.170 4.340 -0.005 0.000 0.207 177 L C 2.317 179.199 176.870 0.020 0.000 1.078 177 L CA 2.082 56.936 54.840 0.023 0.000 0.749 177 L CB -0.596 41.468 42.059 0.008 0.000 0.901 177 L HN 0.256 nan 8.230 nan 0.000 0.433 178 Q N -0.499 119.307 119.800 0.010 0.000 2.224 178 Q HA -0.112 4.225 4.340 -0.005 0.000 0.203 178 Q C 1.824 177.833 176.000 0.016 0.000 0.970 178 Q CA 1.664 57.470 55.803 0.006 0.000 0.865 178 Q CB -0.355 28.378 28.738 -0.008 0.000 0.922 178 Q HN 0.614 nan 8.270 nan 0.000 0.445 179 L N 0.238 121.478 121.223 0.028 0.000 2.591 179 L HA 0.116 4.453 4.340 -0.005 0.000 0.228 179 L C 0.437 177.357 176.870 0.084 0.000 1.133 179 L CA 0.281 55.147 54.840 0.043 0.000 0.880 179 L CB -0.207 41.868 42.059 0.028 0.000 1.033 179 L HN 0.360 nan 8.230 nan 0.000 0.450 180 E N 0.310 120.554 120.200 0.074 0.000 2.238 180 E HA -0.321 4.026 4.350 -0.005 0.000 0.219 180 E C -0.236 176.434 176.600 0.117 0.000 1.275 180 E CA 0.105 56.546 56.400 0.069 0.000 0.714 180 E CB -0.915 28.810 29.700 0.042 0.000 1.154 180 E HN 0.411 nan 8.360 nan 0.000 0.363 181 Y N -0.036 120.262 120.300 -0.004 0.000 2.636 181 Y HA 0.446 4.993 4.550 -0.006 0.000 0.334 181 Y C -0.074 175.826 175.900 0.000 0.000 1.286 181 Y CA -0.175 57.926 58.100 0.001 0.000 1.688 181 Y CB 0.035 38.498 38.460 0.004 0.000 1.662 181 Y HN 0.240 nan 8.280 nan 0.000 0.465 182 A N 7.047 129.753 122.820 -0.191 0.000 3.064 182 A HA 0.460 4.777 4.320 -0.005 0.000 0.339 182 A C -2.415 175.044 177.584 -0.208 0.000 1.078 182 A CA -1.280 50.622 52.037 -0.225 0.000 0.869 182 A CB -0.529 18.408 19.000 -0.105 0.000 1.067 182 A HN 0.505 nan 8.150 nan 0.000 0.480 183 P HA 0.426 nan 4.420 nan 0.000 0.269 183 P C -0.284 176.951 177.300 -0.107 0.000 1.209 183 P CA 0.060 63.060 63.100 -0.167 0.000 0.776 183 P CB 1.358 32.948 31.700 -0.183 0.000 0.876 184 A N 3.099 125.883 122.820 -0.060 0.000 3.266 184 A HA 0.492 4.809 4.320 -0.005 0.000 0.310 184 A C -2.400 175.153 177.584 -0.052 0.000 1.066 184 A CA -1.031 50.970 52.037 -0.059 0.000 0.839 184 A CB -0.369 18.595 19.000 -0.059 0.000 1.192 184 A HN 0.350 nan 8.150 nan 0.000 0.496 185 P HA 0.242 nan 4.420 nan 0.000 0.268 185 P C -1.680 175.563 177.300 -0.096 0.000 1.204 185 P CA -0.793 62.294 63.100 -0.022 0.000 0.768 185 P CB 0.707 32.419 31.700 0.020 0.000 0.842 186 P HA 0.053 nan 4.420 nan 0.000 0.241 186 P C -0.394 176.383 177.300 -0.872 0.000 1.191 186 P CA 0.863 63.671 63.100 -0.487 0.000 0.771 186 P CB 0.251 31.619 31.700 -0.555 0.000 0.929 187 F N -1.144 118.806 119.950 0.000 0.000 2.675 187 F HA 0.406 4.931 4.527 -0.003 0.000 0.324 187 F C 0.881 176.676 175.800 -0.009 0.000 1.106 187 F CA -1.150 56.848 58.000 -0.004 0.000 0.970 187 F CB 0.339 39.338 39.000 -0.001 0.000 1.385 187 F HN -0.417 nan 8.300 nan 0.000 0.489 188 N N 0.438 119.250 118.700 0.187 0.000 2.538 188 N HA 0.385 5.122 4.740 -0.005 0.000 0.291 188 N C -0.371 175.169 175.510 0.050 0.000 1.323 188 N CA 0.100 53.198 53.050 0.080 0.000 0.934 188 N CB 0.359 38.872 38.487 0.043 0.000 1.255 188 N HN 0.636 nan 8.380 nan 0.000 0.509 189 A N -1.002 121.860 122.820 0.069 0.000 2.630 189 A HA 0.445 4.762 4.320 -0.005 0.000 0.290 189 A C 1.559 179.133 177.584 -0.017 0.000 1.267 189 A CA -0.146 51.892 52.037 0.003 0.000 0.950 189 A CB -0.292 18.705 19.000 -0.006 0.000 1.144 189 A HN 0.298 nan 8.150 nan 0.000 0.527 190 G N -0.668 108.128 108.800 -0.006 0.000 2.650 190 G HA2 0.245 4.202 3.960 -0.005 0.000 0.214 190 G HA3 0.245 4.202 3.960 -0.005 0.000 0.214 190 G C 0.635 175.482 174.900 -0.088 0.000 1.136 190 G CA 0.988 46.085 45.100 -0.005 0.000 0.789 190 G HN 0.640 nan 8.290 nan 0.000 0.536 191 S N -0.501 115.093 115.700 -0.176 0.000 2.548 191 S HA 0.568 5.035 4.470 -0.005 0.000 0.286 191 S C -1.996 172.339 174.600 -0.441 0.000 1.098 191 S CA -1.382 56.639 58.200 -0.299 0.000 0.930 191 S CB 2.521 65.619 63.200 -0.170 0.000 1.070 191 S HN -0.108 nan 8.310 nan 0.000 0.480 192 P HA -0.005 nan 4.420 nan 0.000 0.226 192 P C 0.351 177.458 177.300 -0.322 0.000 1.153 192 P CA 0.890 63.612 63.100 -0.630 0.000 0.777 192 P CB 0.021 31.208 31.700 -0.854 0.000 0.794 193 D N -0.131 120.121 120.400 -0.248 0.000 2.144 193 D HA -0.101 4.536 4.640 -0.005 0.000 0.199 193 D C 1.940 178.166 176.300 -0.123 0.000 0.984 193 D CA 2.174 56.081 54.000 -0.155 0.000 0.834 193 D CB -0.589 40.138 40.800 -0.121 0.000 0.955 193 D HN 0.331 nan 8.370 nan 0.000 0.465 194 T N -2.958 111.519 114.554 -0.129 0.000 2.955 194 T HA 0.459 4.806 4.350 -0.005 0.000 0.251 194 T C 0.937 175.589 174.700 -0.081 0.000 1.002 194 T CA 0.057 62.106 62.100 -0.085 0.000 0.970 194 T CB 0.108 68.939 68.868 -0.061 0.000 1.091 194 T HN 0.086 nan 8.240 nan 0.000 0.495 195 A N 3.254 126.004 122.820 -0.117 0.000 2.466 195 A HA 0.556 4.873 4.320 -0.005 0.000 0.238 195 A C -2.289 175.247 177.584 -0.081 0.000 1.074 195 A CA -1.081 50.898 52.037 -0.097 0.000 0.774 195 A CB -0.517 18.401 19.000 -0.138 0.000 1.015 195 A HN 0.309 nan 8.150 nan 0.000 0.498 196 P HA 0.156 nan 4.420 nan 0.000 0.267 196 P C 0.822 178.090 177.300 -0.053 0.000 1.200 196 P CA 0.690 63.761 63.100 -0.048 0.000 0.772 196 P CB 0.627 32.303 31.700 -0.041 0.000 0.855 197 A N 2.647 125.441 122.820 -0.043 0.000 1.940 197 A HA -0.215 4.102 4.320 -0.005 0.000 0.219 197 A C 2.174 179.743 177.584 -0.025 0.000 1.176 197 A CA 2.348 54.363 52.037 -0.036 0.000 0.631 197 A CB -1.690 17.294 19.000 -0.027 0.000 0.814 197 A HN 0.632 nan 8.150 nan 0.000 0.446 198 S N -0.450 115.237 115.700 -0.023 0.000 2.382 198 S HA -0.116 4.351 4.470 -0.005 0.000 0.228 198 S C 1.727 176.319 174.600 -0.013 0.000 1.027 198 S CA 1.418 59.608 58.200 -0.016 0.000 0.991 198 S CB -0.902 62.287 63.200 -0.019 0.000 0.823 198 S HN 0.267 nan 8.310 nan 0.000 0.469 199 V N 1.794 121.693 119.914 -0.025 0.000 2.358 199 V HA -0.105 4.012 4.120 -0.005 0.000 0.246 199 V C 2.683 178.782 176.094 0.009 0.000 1.047 199 V CA 1.501 63.789 62.300 -0.020 0.000 1.035 199 V CB -0.808 30.987 31.823 -0.048 0.000 0.658 199 V HN 0.455 nan 8.190 nan 0.000 0.452 200 V N 0.018 119.921 119.914 -0.018 0.000 2.332 200 V HA -0.318 3.799 4.120 -0.005 0.000 0.248 200 V C 2.502 178.646 176.094 0.085 0.000 1.055 200 V CA 2.327 64.627 62.300 -0.000 0.000 1.038 200 V CB -0.746 31.029 31.823 -0.081 0.000 0.651 200 V HN 0.585 nan 8.190 nan 0.000 0.450 201 Q N 0.006 119.834 119.800 0.047 0.000 2.084 201 Q HA -0.206 4.131 4.340 -0.005 0.000 0.202 201 Q C 2.248 178.285 176.000 0.061 0.000 0.978 201 Q CA 1.800 57.634 55.803 0.053 0.000 0.844 201 Q CB -0.400 28.353 28.738 0.026 0.000 0.898 201 Q HN 0.609 nan 8.270 nan 0.000 0.426 202 Q N -0.493 119.337 119.800 0.050 0.000 2.084 202 Q HA -0.099 4.238 4.340 -0.005 0.000 0.202 202 Q C 2.010 178.056 176.000 0.076 0.000 0.978 202 Q CA 1.568 57.398 55.803 0.046 0.000 0.844 202 Q CB -0.405 28.350 28.738 0.028 0.000 0.898 202 Q HN 0.523 nan 8.270 nan 0.000 0.426 203 A N 1.261 124.160 122.820 0.132 0.000 1.898 203 A HA -0.168 4.149 4.320 -0.005 0.000 0.216 203 A C 2.143 179.824 177.584 0.161 0.000 1.181 203 A CA 1.110 53.266 52.037 0.198 0.000 0.620 203 A CB -0.403 18.831 19.000 0.391 0.000 0.819 203 A HN 0.225 nan 8.150 nan 0.000 0.442 204 R N -1.011 119.604 120.500 0.192 0.000 2.081 204 R HA -0.189 4.148 4.340 -0.005 0.000 0.235 204 R C 2.485 178.800 176.300 0.025 0.000 1.131 204 R CA 1.661 57.821 56.100 0.100 0.000 0.960 204 R CB -0.288 30.092 30.300 0.133 0.000 0.856 204 R HN 0.668 nan 8.270 nan 0.000 0.436 205 Q N 1.149 120.970 119.800 0.036 0.000 2.061 205 Q HA -0.157 4.181 4.340 -0.005 0.000 0.204 205 Q C 1.901 177.900 176.000 -0.001 0.000 0.984 205 Q CA 1.760 57.570 55.803 0.012 0.000 0.846 205 Q CB -0.030 28.718 28.738 0.015 0.000 0.902 205 Q HN 0.201 nan 8.270 nan 0.000 0.421 206 R N -0.636 119.869 120.500 0.008 0.000 2.115 206 R HA -0.005 4.332 4.340 -0.005 0.000 0.230 206 R C 1.981 178.267 176.300 -0.024 0.000 1.111 206 R CA 1.054 57.154 56.100 -0.000 0.000 0.976 206 R CB -0.287 30.023 30.300 0.016 0.000 0.870 206 R HN 0.321 nan 8.270 nan 0.000 0.445 207 A N 0.672 123.456 122.820 -0.060 0.000 2.208 207 A HA 0.196 4.513 4.320 -0.005 0.000 0.209 207 A C 2.127 179.642 177.584 -0.115 0.000 1.161 207 A CA 0.808 52.767 52.037 -0.130 0.000 0.782 207 A CB -0.097 18.722 19.000 -0.302 0.000 0.816 207 A HN 0.324 nan 8.150 nan 0.000 0.477 208 A N 0.578 123.359 122.820 -0.065 0.000 1.877 208 A HA -0.193 4.124 4.320 -0.005 0.000 0.216 208 A C 1.813 179.395 177.584 -0.003 0.000 1.186 208 A CA 2.033 54.044 52.037 -0.043 0.000 0.620 208 A CB -0.634 18.348 19.000 -0.030 0.000 0.822 208 A HN 0.519 nan 8.150 nan 0.000 0.443 209 D N -0.845 119.554 120.400 -0.002 0.000 2.092 209 D HA -0.161 4.476 4.640 -0.005 0.000 0.193 209 D C 2.218 178.570 176.300 0.087 0.000 0.994 209 D CA 1.851 55.868 54.000 0.028 0.000 0.828 209 D CB -0.118 40.688 40.800 0.009 0.000 0.963 209 D HN 0.340 nan 8.370 nan 0.000 0.450 210 S N -1.128 114.611 115.700 0.064 0.000 2.359 210 S HA -0.165 4.302 4.470 -0.005 0.000 0.224 210 S C 1.927 176.617 174.600 0.150 0.000 1.035 210 S CA 1.146 59.413 58.200 0.111 0.000 1.018 210 S CB -0.556 62.729 63.200 0.143 0.000 0.876 210 S HN 0.338 nan 8.310 nan 0.000 0.448 211 L N 1.430 122.686 121.223 0.055 0.000 2.046 211 L HA -0.037 4.300 4.340 -0.005 0.000 0.208 211 L C 2.172 179.085 176.870 0.072 0.000 1.077 211 L CA 2.720 57.565 54.840 0.008 0.000 0.747 211 L CB -1.237 40.712 42.059 -0.183 0.000 0.896 211 L HN 0.583 nan 8.230 nan 0.000 0.432 212 H N -0.244 118.823 119.070 -0.005 0.000 2.319 212 H HA -0.182 4.371 4.556 -0.005 0.000 0.299 212 H C 2.148 177.486 175.328 0.017 0.000 1.092 212 H CA 2.423 58.473 56.048 0.004 0.000 1.302 212 H CB 0.065 29.826 29.762 -0.002 0.000 1.373 212 H HN 0.347 nan 8.280 nan 0.000 0.497 213 K N -0.336 120.106 120.400 0.069 0.000 2.103 213 K HA -0.030 4.287 4.320 -0.005 0.000 0.204 213 K C 2.260 178.853 176.600 -0.011 0.000 1.052 213 K CA 0.906 57.197 56.287 0.007 0.000 0.945 213 K CB 0.193 32.733 32.500 0.068 0.000 0.722 213 K HN 0.209 nan 8.250 nan 0.000 0.443 214 R N 0.906 121.431 120.500 0.042 0.000 2.189 214 R HA -0.004 4.333 4.340 -0.005 0.000 0.218 214 R C 2.064 178.372 176.300 0.013 0.000 1.074 214 R CA 0.875 57.001 56.100 0.043 0.000 0.991 214 R CB -0.263 30.109 30.300 0.121 0.000 0.883 214 R HN 0.231 nan 8.270 nan 0.000 0.457 215 R N 0.949 121.441 120.500 -0.012 0.000 2.073 215 R HA -0.107 4.231 4.340 -0.005 0.000 0.234 215 R C 2.122 178.384 176.300 -0.064 0.000 1.134 215 R CA 1.460 57.538 56.100 -0.037 0.000 0.952 215 R CB -0.105 30.159 30.300 -0.060 0.000 0.850 215 R HN 0.365 nan 8.270 nan 0.000 0.433 216 E N 0.466 120.601 120.200 -0.108 0.000 2.051 216 E HA -0.186 4.161 4.350 -0.005 0.000 0.192 216 E C 2.037 178.605 176.600 -0.054 0.000 0.991 216 E CA 1.177 57.519 56.400 -0.096 0.000 0.799 216 E CB -0.134 29.490 29.700 -0.127 0.000 0.748 216 E HN 0.319 nan 8.360 nan 0.000 0.449 217 I N 1.027 121.571 120.570 -0.044 0.000 2.226 217 I HA -0.269 3.898 4.170 -0.005 0.000 0.245 217 I C 2.435 178.535 176.117 -0.029 0.000 1.100 217 I CA 1.174 62.455 61.300 -0.031 0.000 1.374 217 I CB -0.376 37.607 38.000 -0.029 0.000 1.057 217 I HN 0.106 nan 8.210 nan 0.000 0.413 218 T N 1.289 115.828 114.554 -0.026 0.000 2.746 218 T HA -0.118 4.229 4.350 -0.005 0.000 0.267 218 T C 1.915 176.602 174.700 -0.020 0.000 1.039 218 T CA 1.233 63.320 62.100 -0.022 0.000 1.142 218 T CB -0.235 68.626 68.868 -0.011 0.000 0.866 218 T HN 0.253 nan 8.240 nan 0.000 0.444 219 L N 0.260 121.469 121.223 -0.022 0.000 2.141 219 L HA -0.011 4.326 4.340 -0.005 0.000 0.209 219 L C 2.845 179.704 176.870 -0.018 0.000 1.094 219 L CA 1.182 56.011 54.840 -0.019 0.000 0.763 219 L CB -0.538 41.509 42.059 -0.021 0.000 0.908 219 L HN 0.194 nan 8.230 nan 0.000 0.437 220 R N 0.246 120.734 120.500 -0.020 0.000 2.075 220 R HA -0.107 4.230 4.340 -0.005 0.000 0.232 220 R C 2.480 178.771 176.300 -0.015 0.000 1.126 220 R CA 1.335 57.425 56.100 -0.016 0.000 0.963 220 R CB -0.424 29.866 30.300 -0.016 0.000 0.858 220 R HN 0.318 nan 8.270 nan 0.000 0.435 221 A N 1.349 124.158 122.820 -0.018 0.000 1.902 221 A HA -0.115 4.202 4.320 -0.005 0.000 0.217 221 A C 2.378 179.952 177.584 -0.017 0.000 1.181 221 A CA 1.704 53.730 52.037 -0.019 0.000 0.623 221 A CB -0.602 18.384 19.000 -0.024 0.000 0.818 221 A HN 0.398 nan 8.150 nan 0.000 0.443 222 A N -0.176 122.635 122.820 -0.016 0.000 1.933 222 A HA 0.173 4.490 4.320 -0.005 0.000 0.218 222 A C 2.476 180.054 177.584 -0.011 0.000 1.175 222 A CA 1.998 54.027 52.037 -0.013 0.000 0.628 222 A CB -0.953 18.040 19.000 -0.011 0.000 0.814 222 A HN 1.070 nan 8.150 nan 0.000 0.444 223 A N -0.279 122.535 122.820 -0.010 0.000 1.972 223 A HA -0.142 4.175 4.320 -0.005 0.000 0.219 223 A C 2.223 179.802 177.584 -0.008 0.000 1.169 223 A CA 1.446 53.478 52.037 -0.008 0.000 0.635 223 A CB -0.417 18.578 19.000 -0.008 0.000 0.810 223 A HN 0.562 nan 8.150 nan 0.000 0.446 224 R N -0.592 119.902 120.500 -0.010 0.000 2.075 224 R HA 0.007 4.344 4.340 -0.005 0.000 0.232 224 R C 1.984 178.278 176.300 -0.010 0.000 1.126 224 R CA 1.330 57.425 56.100 -0.009 0.000 0.963 224 R CB -0.472 29.823 30.300 -0.010 0.000 0.858 224 R HN 0.503 nan 8.270 nan 0.000 0.435 225 L N 0.095 121.311 121.223 -0.011 0.000 2.046 225 L HA -0.138 4.199 4.340 -0.005 0.000 0.208 225 L C 2.642 179.506 176.870 -0.010 0.000 1.077 225 L CA 1.246 56.079 54.840 -0.012 0.000 0.747 225 L CB -0.552 41.499 42.059 -0.013 0.000 0.896 225 L HN 0.237 nan 8.230 nan 0.000 0.432 226 A N -0.135 122.680 122.820 -0.008 0.000 1.969 226 A HA 0.139 4.456 4.320 -0.005 0.000 0.218 226 A C 1.482 179.062 177.584 -0.006 0.000 1.169 226 A CA 1.172 53.205 52.037 -0.007 0.000 0.635 226 A CB -0.445 18.552 19.000 -0.005 0.000 0.810 226 A HN 0.365 nan 8.150 nan 0.000 0.445 227 A N 0.000 122.816 122.820 -0.006 0.000 2.254 227 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 227 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 227 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 227 A HN 0.000 nan 8.150 nan 0.000 0.486