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 1gns_1_A DATA FIRST_RESID 4 DATA SEQUENCE GPYGVSQIKA PALHSQGYTG SNVKVAVIDS GIDSSHPALK VAGGASFVPS DATA SEQUENCE ETNPFQDNNS HGTHVAGTVL AXXXXXXXXX VAPSASLYAV KVLGADGSGQ DATA SEQUENCE YSWIINGIEW AIANNMDVIN MSLGGPSGSA ALKAAVDKAV ASGVVVVAAA DATA SEQUENCE GNEGTSGSSS TVGYPGKYPS VIAVGAVDSS NQRASFSSVG PELDVMAPGV DATA SEQUENCE SIWSTLPGNK YGAKSGTXMA SPHVAGAAAL ILSKHPNWTN TQVRSSLENT DATA SEQUENCE TTKLGDSFYY GKGLINVEAA AQ 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 4 G C 0.000 174.941 174.900 0.068 0.000 0.946 4 G CA 0.000 45.132 45.100 0.052 0.000 0.502 5 P HA 0.226 nan 4.420 nan 0.000 0.267 5 P C 0.095 177.501 177.300 0.178 0.000 1.201 5 P CA -0.208 62.984 63.100 0.154 0.000 0.775 5 P CB 0.548 32.362 31.700 0.189 0.000 0.854 6 Y N 1.688 122.053 120.300 0.110 0.000 2.165 6 Y HA -0.213 4.339 4.550 0.002 0.000 0.286 6 Y C 2.409 178.375 175.900 0.110 0.000 1.155 6 Y CA 2.482 60.638 58.100 0.092 0.000 1.164 6 Y CB -0.757 37.748 38.460 0.075 0.000 0.978 6 Y HN 0.539 nan 8.280 nan 0.000 0.513 7 G N -0.737 108.188 108.800 0.208 0.000 2.475 7 G HA2 -0.266 3.696 3.960 0.002 0.000 0.220 7 G HA3 -0.266 3.696 3.960 0.002 0.000 0.220 7 G C 1.665 176.652 174.900 0.145 0.000 1.125 7 G CA 1.423 46.617 45.100 0.157 0.000 0.755 7 G HN 0.383 nan 8.290 nan 0.000 0.565 8 V N 0.849 120.868 119.914 0.174 0.000 2.307 8 V HA -0.162 3.959 4.120 0.002 0.000 0.245 8 V C 3.059 179.144 176.094 -0.014 0.000 1.045 8 V CA 2.217 64.591 62.300 0.124 0.000 1.024 8 V CB -0.579 31.321 31.823 0.128 0.000 0.651 8 V HN 0.361 nan 8.190 nan 0.000 0.449 9 S N -0.989 114.646 115.700 -0.107 0.000 2.402 9 S HA -0.248 4.223 4.470 0.002 0.000 0.229 9 S C 1.977 176.430 174.600 -0.245 0.000 1.021 9 S CA 1.483 59.575 58.200 -0.180 0.000 0.974 9 S CB -0.263 62.787 63.200 -0.251 0.000 0.800 9 S HN 0.657 nan 8.310 nan 0.000 0.484 10 Q N 0.778 120.376 119.800 -0.335 0.000 2.172 10 Q HA -0.040 4.301 4.340 0.002 0.000 0.200 10 Q C 1.955 177.881 176.000 -0.124 0.000 0.964 10 Q CA 1.183 56.815 55.803 -0.287 0.000 0.855 10 Q CB -0.177 28.398 28.738 -0.272 0.000 0.918 10 Q HN 0.796 nan 8.270 nan 0.000 0.444 11 I N -2.673 117.848 120.570 -0.083 0.000 3.564 11 I HA 0.080 4.251 4.170 0.002 0.000 0.294 11 I C -0.158 175.936 176.117 -0.037 0.000 1.289 11 I CA 0.334 61.614 61.300 -0.033 0.000 1.325 11 I CB 0.124 38.133 38.000 0.015 0.000 1.039 11 I HN 0.039 nan 8.210 nan 0.000 0.474 12 K N -0.011 120.349 120.400 -0.066 0.000 3.391 12 K HA -0.233 4.088 4.320 0.002 0.000 0.307 12 K C 1.302 177.840 176.600 -0.103 0.000 1.304 12 K CA 0.481 56.724 56.287 -0.074 0.000 0.904 12 K CB -2.246 30.224 32.500 -0.051 0.000 1.293 12 K HN 0.569 nan 8.250 nan 0.000 0.470 13 A N 0.937 123.676 122.820 -0.135 0.000 1.903 13 A HA -0.151 4.170 4.320 0.002 0.000 0.219 13 A C -0.508 176.737 177.584 -0.566 0.000 1.191 13 A CA 1.889 53.752 52.037 -0.289 0.000 0.638 13 A CB -0.959 17.920 19.000 -0.202 0.000 0.823 13 A HN 0.321 nan 8.150 nan 0.000 0.451 14 P HA -0.080 nan 4.420 nan 0.000 0.220 14 P C 1.611 178.834 177.300 -0.128 0.000 1.148 14 P CA 1.545 64.506 63.100 -0.232 0.000 0.803 14 P CB -0.068 31.606 31.700 -0.044 0.000 0.782 15 A N -0.466 122.287 122.820 -0.111 0.000 1.902 15 A HA -0.172 4.149 4.320 0.002 0.000 0.217 15 A C 2.098 179.674 177.584 -0.012 0.000 1.181 15 A CA 1.452 53.464 52.037 -0.043 0.000 0.623 15 A CB -1.554 17.425 19.000 -0.035 0.000 0.818 15 A HN 0.134 nan 8.150 nan 0.000 0.443 16 L N -1.693 119.500 121.223 -0.052 0.000 2.072 16 L HA -0.155 4.187 4.340 0.002 0.000 0.205 16 L C 2.503 179.457 176.870 0.140 0.000 1.079 16 L CA 1.542 56.421 54.840 0.066 0.000 0.752 16 L CB -1.108 40.981 42.059 0.050 0.000 0.906 16 L HN 0.526 nan 8.230 nan 0.000 0.436 17 H N -0.179 118.924 119.070 0.054 0.000 2.353 17 H HA -0.180 4.377 4.556 0.002 0.000 0.298 17 H C 2.610 177.933 175.328 -0.009 0.000 1.103 17 H CA 1.413 57.473 56.048 0.020 0.000 1.293 17 H CB -0.007 29.763 29.762 0.014 0.000 1.372 17 H HN 0.409 nan 8.280 nan 0.000 0.501 18 S N 0.632 116.401 115.700 0.115 0.000 2.447 18 S HA -0.173 4.298 4.470 0.002 0.000 0.233 18 S C 1.825 176.427 174.600 0.002 0.000 1.006 18 S CA 1.110 59.337 58.200 0.044 0.000 0.957 18 S CB 0.010 63.231 63.200 0.034 0.000 0.773 18 S HN 0.474 nan 8.310 nan 0.000 0.507 19 Q N 0.102 119.902 119.800 0.000 0.000 2.392 19 Q HA 0.313 4.654 4.340 0.002 0.000 0.203 19 Q C 1.145 176.975 176.000 -0.284 0.000 0.917 19 Q CA 0.298 56.055 55.803 -0.077 0.000 0.939 19 Q CB 0.325 29.100 28.738 0.062 0.000 1.063 19 Q HN 0.803 nan 8.270 nan 0.000 0.516 20 G N 0.412 109.089 108.800 -0.205 0.000 2.131 20 G HA2 -0.252 3.709 3.960 0.002 0.000 0.223 20 G HA3 -0.252 3.709 3.960 0.002 0.000 0.223 20 G C -0.668 174.019 174.900 -0.354 0.000 0.990 20 G CA -0.364 44.568 45.100 -0.280 0.000 0.671 20 G HN 0.260 nan 8.290 nan 0.000 0.521 21 Y N 1.224 121.532 120.300 0.013 0.000 2.491 21 Y HA 0.541 5.092 4.550 0.002 0.000 0.334 21 Y C 1.298 177.250 175.900 0.088 0.000 0.969 21 Y CA -0.291 57.813 58.100 0.008 0.000 1.241 21 Y CB 1.534 39.971 38.460 -0.039 0.000 1.105 21 Y HN 0.294 nan 8.280 nan 0.000 0.503 22 T N -1.886 112.776 114.554 0.180 0.000 3.275 22 T HA 0.384 4.735 4.350 0.002 0.000 0.298 22 T C 1.112 175.870 174.700 0.097 0.000 0.988 22 T CA -0.013 62.168 62.100 0.135 0.000 0.936 22 T CB -0.089 68.775 68.868 -0.007 0.000 1.159 22 T HN 0.917 nan 8.240 nan 0.000 0.519 23 G N 1.202 110.070 108.800 0.113 0.000 2.147 23 G HA2 -0.254 3.708 3.960 0.002 0.000 0.244 23 G HA3 -0.254 3.708 3.960 0.002 0.000 0.244 23 G C 0.122 175.063 174.900 0.067 0.000 1.005 23 G CA 0.107 45.258 45.100 0.086 0.000 0.713 23 G HN 0.821 nan 8.290 nan 0.000 0.515 24 S N -0.199 115.536 115.700 0.059 0.000 2.560 24 S HA 0.369 4.840 4.470 0.002 0.000 0.284 24 S C 1.466 176.096 174.600 0.050 0.000 1.327 24 S CA 0.934 59.160 58.200 0.044 0.000 1.055 24 S CB -0.068 63.150 63.200 0.029 0.000 0.868 24 S HN 1.043 nan 8.310 nan 0.000 0.506 25 N N 0.037 118.768 118.700 0.053 0.000 2.863 25 N HA -0.167 4.574 4.740 0.002 0.000 0.245 25 N C -0.769 174.783 175.510 0.070 0.000 1.001 25 N CA 0.725 53.810 53.050 0.059 0.000 0.901 25 N CB -1.355 37.160 38.487 0.046 0.000 1.124 25 N HN 0.253 nan 8.380 nan 0.000 0.582 26 V N 0.986 120.947 119.914 0.078 0.000 2.383 26 V HA 0.201 4.323 4.120 0.002 0.000 0.275 26 V C 0.521 176.688 176.094 0.122 0.000 1.036 26 V CA -0.332 62.019 62.300 0.084 0.000 0.889 26 V CB 1.508 33.376 31.823 0.074 0.000 0.985 26 V HN 0.071 nan 8.190 nan 0.000 0.459 27 K N 4.129 124.597 120.400 0.114 0.000 2.253 27 K HA 0.597 4.919 4.320 0.002 0.000 0.277 27 K C -0.998 175.679 176.600 0.128 0.000 1.053 27 K CA -0.419 55.961 56.287 0.155 0.000 0.892 27 K CB 1.644 34.164 32.500 0.033 0.000 1.102 27 K HN 0.486 nan 8.250 nan 0.000 0.469 28 V N 2.255 122.306 119.914 0.229 0.000 2.409 28 V HA 0.432 4.554 4.120 0.002 0.000 0.291 28 V C -0.175 176.078 176.094 0.264 0.000 1.020 28 V CA -1.091 61.324 62.300 0.191 0.000 0.848 28 V CB 1.458 33.370 31.823 0.148 0.000 0.990 28 V HN 0.839 nan 8.190 nan 0.000 0.430 29 A N 4.736 127.682 122.820 0.209 0.000 2.252 29 A HA 0.695 5.016 4.320 0.002 0.000 0.309 29 A C -0.383 177.308 177.584 0.179 0.000 1.285 29 A CA -0.390 51.793 52.037 0.243 0.000 0.900 29 A CB 0.714 19.878 19.000 0.273 0.000 1.157 29 A HN 0.698 nan 8.150 nan 0.000 0.536 30 V N 5.416 125.434 119.914 0.174 0.000 2.304 30 V HA 0.198 4.319 4.120 0.002 0.000 0.269 30 V C -0.044 176.115 176.094 0.108 0.000 1.036 30 V CA 0.031 62.402 62.300 0.118 0.000 0.840 30 V CB 0.488 32.366 31.823 0.092 0.000 1.036 30 V HN 0.735 nan 8.190 nan 0.000 0.466 31 I N 5.341 125.975 120.570 0.108 0.000 2.287 31 I HA 0.444 4.616 4.170 0.002 0.000 0.290 31 I C 0.136 176.311 176.117 0.096 0.000 1.069 31 I CA 0.449 61.808 61.300 0.099 0.000 1.237 31 I CB 0.451 38.509 38.000 0.097 0.000 1.418 31 I HN 0.618 nan 8.210 nan 0.000 0.481 32 D N 2.316 122.771 120.400 0.092 0.000 3.650 32 D HA 0.094 4.735 4.640 0.002 0.000 0.341 32 D C 0.500 176.853 176.300 0.089 0.000 1.479 32 D CA -0.138 53.932 54.000 0.118 0.000 0.963 32 D CB 1.286 42.176 40.800 0.151 0.000 1.449 32 D HN 0.276 nan 8.370 nan 0.000 0.601 33 S N -0.020 115.744 115.700 0.106 0.000 2.701 33 S HA 0.457 4.929 4.470 0.002 0.000 0.220 33 S C 0.967 175.574 174.600 0.012 0.000 0.954 33 S CA 0.992 59.227 58.200 0.060 0.000 0.936 33 S CB -0.465 62.783 63.200 0.081 0.000 0.777 33 S HN 0.960 nan 8.310 nan 0.000 0.518 34 G N 0.492 109.288 108.800 -0.008 0.000 2.685 34 G HA2 -0.039 3.922 3.960 0.002 0.000 0.387 34 G HA3 -0.039 3.922 3.960 0.002 0.000 0.387 34 G C -1.010 173.887 174.900 -0.005 0.000 1.324 34 G CA -0.488 44.580 45.100 -0.053 0.000 0.878 34 G HN 0.678 nan 8.290 nan 0.000 0.527 35 I N -0.268 120.309 120.570 0.011 0.000 2.656 35 I HA 0.326 4.497 4.170 0.002 0.000 0.292 35 I C -1.029 175.143 176.117 0.092 0.000 1.144 35 I CA -0.795 60.535 61.300 0.050 0.000 1.038 35 I CB 2.256 40.295 38.000 0.066 0.000 1.244 35 I HN 0.524 nan 8.210 nan 0.000 0.420 36 D N 3.471 123.909 120.400 0.063 0.000 2.383 36 D HA 0.068 4.709 4.640 0.002 0.000 0.245 36 D C 1.288 177.642 176.300 0.090 0.000 1.263 36 D CA 0.124 54.172 54.000 0.079 0.000 0.936 36 D CB 0.956 41.796 40.800 0.066 0.000 1.053 36 D HN 0.588 nan 8.370 nan 0.000 0.507 37 S N 1.683 117.447 115.700 0.106 0.000 2.447 37 S HA -0.192 4.280 4.470 0.002 0.000 0.233 37 S C 1.853 176.454 174.600 0.001 0.000 1.006 37 S CA 0.982 59.203 58.200 0.036 0.000 0.957 37 S CB -0.346 62.819 63.200 -0.058 0.000 0.773 37 S HN 0.383 nan 8.310 nan 0.000 0.507 38 S N 0.445 116.157 115.700 0.020 0.000 2.481 38 S HA -0.050 4.422 4.470 0.002 0.000 0.231 38 S C 0.828 175.425 174.600 -0.005 0.000 0.996 38 S CA -0.130 58.066 58.200 -0.007 0.000 0.942 38 S CB -0.973 62.218 63.200 -0.014 0.000 0.768 38 S HN 0.674 nan 8.310 nan 0.000 0.520 39 H N 3.897 122.938 119.070 -0.047 0.000 3.046 39 H HA 0.155 4.712 4.556 0.002 0.000 0.303 39 H C -1.746 173.555 175.328 -0.045 0.000 1.002 39 H CA -1.248 54.761 56.048 -0.064 0.000 1.460 39 H CB 1.272 30.975 29.762 -0.099 0.000 1.493 39 H HN 0.159 nan 8.280 nan 0.000 0.559 40 P HA -0.087 nan 4.420 nan 0.000 0.222 40 P C 0.892 178.293 177.300 0.169 0.000 1.147 40 P CA 1.304 64.438 63.100 0.057 0.000 0.790 40 P CB 0.181 31.879 31.700 -0.002 0.000 0.780 41 A N -1.201 121.854 122.820 0.392 0.000 2.169 41 A HA 0.106 4.427 4.320 0.002 0.000 0.212 41 A C 1.080 178.718 177.584 0.090 0.000 1.153 41 A CA 0.335 52.518 52.037 0.244 0.000 0.756 41 A CB -0.711 18.452 19.000 0.271 0.000 0.813 41 A HN 0.139 nan 8.150 nan 0.000 0.471 42 L N -0.314 120.954 121.223 0.075 0.000 2.322 42 L HA 0.540 4.881 4.340 0.002 0.000 0.279 42 L C -0.199 176.672 176.870 0.001 0.000 1.036 42 L CA -0.679 54.166 54.840 0.008 0.000 0.807 42 L CB 1.503 43.543 42.059 -0.031 0.000 1.226 42 L HN -0.011 nan 8.230 nan 0.000 0.433 43 K N 1.831 122.217 120.400 -0.023 0.000 2.463 43 K HA 0.577 4.899 4.320 0.002 0.000 0.255 43 K C -1.477 175.084 176.600 -0.065 0.000 0.942 43 K CA -0.375 55.884 56.287 -0.047 0.000 0.814 43 K CB 1.842 34.315 32.500 -0.046 0.000 1.122 43 K HN 0.303 nan 8.250 nan 0.000 0.425 44 V N 3.917 123.767 119.914 -0.107 0.000 2.459 44 V HA 0.455 4.576 4.120 0.002 0.000 0.295 44 V C 0.661 176.618 176.094 -0.229 0.000 1.029 44 V CA -0.396 61.828 62.300 -0.127 0.000 0.874 44 V CB 1.443 33.238 31.823 -0.047 0.000 0.985 44 V HN 0.986 nan 8.190 nan 0.000 0.438 45 A N 3.421 126.046 122.820 -0.324 0.000 1.975 45 A HA 0.663 4.985 4.320 0.002 0.000 0.215 45 A C 1.082 178.412 177.584 -0.424 0.000 1.170 45 A CA 1.161 52.941 52.037 -0.429 0.000 0.656 45 A CB -0.035 18.615 19.000 -0.584 0.000 0.821 45 A HN 1.305 nan 8.150 nan 0.000 0.449 46 G N -3.761 104.792 108.800 -0.411 0.000 2.348 46 G HA2 0.596 4.558 3.960 0.002 0.000 0.296 46 G HA3 0.596 4.558 3.960 0.002 0.000 0.296 46 G C -0.146 174.964 174.900 0.350 0.000 1.258 46 G CA 0.185 45.329 45.100 0.073 0.000 0.868 46 G HN 1.740 nan 8.290 nan 0.000 0.488 47 G N -1.872 107.191 108.800 0.439 0.000 2.320 47 G HA2 0.680 4.641 3.960 0.002 0.000 0.274 47 G HA3 0.680 4.641 3.960 0.002 0.000 0.274 47 G C -0.736 173.912 174.900 -0.420 0.000 1.324 47 G CA 1.045 46.111 45.100 -0.056 0.000 0.957 47 G HN 2.598 nan 8.290 nan 0.000 0.481 48 A N -1.413 120.917 122.820 -0.817 0.000 2.599 48 A HA 0.926 5.247 4.320 0.002 0.000 0.294 48 A C -0.535 176.504 177.584 -0.908 0.000 1.055 48 A CA 0.713 52.192 52.037 -0.931 0.000 0.683 48 A CB 1.238 19.384 19.000 -1.423 0.000 1.278 48 A HN 2.153 nan 8.150 nan 0.000 0.412 49 S N -0.302 114.854 115.700 -0.907 0.000 2.472 49 S HA 0.771 5.242 4.470 0.002 0.000 0.303 49 S C -0.837 173.155 174.600 -1.013 0.000 1.099 49 S CA -0.341 57.419 58.200 -0.734 0.000 1.077 49 S CB 0.209 63.110 63.200 -0.499 0.000 1.031 49 S HN 0.668 nan 8.310 nan 0.000 0.487 50 F N 2.657 122.445 119.950 -0.269 0.000 2.724 50 F HA 0.348 4.876 4.527 0.001 0.000 0.310 50 F C -0.012 175.472 175.800 -0.527 0.000 1.107 50 F CA -0.328 57.520 58.000 -0.253 0.000 1.218 50 F CB 0.718 39.674 39.000 -0.074 0.000 1.042 50 F HN 0.248 nan 8.300 nan 0.000 0.540 51 V N 3.251 122.846 119.914 -0.532 0.000 2.348 51 V HA 0.164 4.285 4.120 0.002 0.000 0.270 51 V C -1.323 174.350 176.094 -0.701 0.000 1.037 51 V CA -1.419 60.305 62.300 -0.961 0.000 0.872 51 V CB 1.233 32.713 31.823 -0.572 0.000 1.002 51 V HN -0.057 nan 8.190 nan 0.000 0.464 52 P HA -0.181 nan 4.420 nan 0.000 0.216 52 P C 1.440 178.581 177.300 -0.266 0.000 1.154 52 P CA 1.806 64.666 63.100 -0.400 0.000 0.865 52 P CB 0.166 31.697 31.700 -0.282 0.000 0.789 53 S N -2.585 112.957 115.700 -0.263 0.000 2.556 53 S HA 0.135 4.606 4.470 0.002 0.000 0.216 53 S C 0.491 174.998 174.600 -0.155 0.000 0.970 53 S CA -0.220 57.885 58.200 -0.159 0.000 0.912 53 S CB -0.459 62.684 63.200 -0.095 0.000 0.790 53 S HN 0.125 nan 8.310 nan 0.000 0.504 54 E N 1.668 121.742 120.200 -0.210 0.000 2.914 54 E HA 0.156 4.507 4.350 0.002 0.000 0.246 54 E C 0.280 176.743 176.600 -0.228 0.000 1.146 54 E CA -0.080 56.211 56.400 -0.181 0.000 0.803 54 E CB 1.147 30.754 29.700 -0.156 0.000 1.409 54 E HN 0.463 nan 8.360 nan 0.000 0.392 55 T N -0.582 113.849 114.554 -0.205 0.000 3.035 55 T HA -0.088 4.263 4.350 0.002 0.000 0.268 55 T C 0.825 175.377 174.700 -0.247 0.000 1.109 55 T CA 0.443 62.407 62.100 -0.226 0.000 1.119 55 T CB -0.003 68.759 68.868 -0.176 0.000 0.900 55 T HN 0.089 nan 8.240 nan 0.000 0.503 56 N N 2.530 121.101 118.700 -0.214 0.000 2.437 56 N HA 0.301 5.042 4.740 0.002 0.000 0.259 56 N C -1.812 173.491 175.510 -0.345 0.000 0.983 56 N CA -2.723 50.185 53.050 -0.238 0.000 0.937 56 N CB 2.097 40.520 38.487 -0.106 0.000 1.122 56 N HN 0.005 nan 8.380 nan 0.000 0.499 57 P HA -0.021 nan 4.420 nan 0.000 0.229 57 P C 0.467 177.413 177.300 -0.590 0.000 1.160 57 P CA 0.916 63.606 63.100 -0.683 0.000 0.777 57 P CB -0.062 31.098 31.700 -0.900 0.000 0.814 58 F N -0.405 119.492 119.950 -0.088 0.000 2.811 58 F HA 0.213 4.741 4.527 0.002 0.000 0.301 58 F C 1.457 177.227 175.800 -0.050 0.000 1.151 58 F CA -0.072 57.889 58.000 -0.065 0.000 1.412 58 F CB -0.249 38.713 39.000 -0.063 0.000 1.113 58 F HN -0.068 nan 8.300 nan 0.000 0.579 59 Q N 1.547 121.350 119.800 0.005 0.000 2.341 59 Q HA 0.166 4.507 4.340 0.002 0.000 0.268 59 Q C -1.526 174.459 176.000 -0.025 0.000 1.013 59 Q CA -0.592 55.209 55.803 -0.003 0.000 0.798 59 Q CB 1.272 29.998 28.738 -0.018 0.000 1.253 59 Q HN 0.019 nan 8.270 nan 0.000 0.457 60 D N 3.021 123.422 120.400 0.000 0.000 2.427 60 D HA 0.178 4.819 4.640 0.002 0.000 0.226 60 D C 0.025 176.327 176.300 0.004 0.000 1.076 60 D CA -0.319 53.682 54.000 0.002 0.000 0.849 60 D CB 0.822 41.632 40.800 0.017 0.000 1.052 60 D HN 0.488 nan 8.370 nan 0.000 0.515 61 N N 3.135 121.833 118.700 -0.004 0.000 2.412 61 N HA -0.072 4.669 4.740 0.002 0.000 0.184 61 N C 0.871 176.384 175.510 0.005 0.000 1.101 61 N CA 0.095 53.144 53.050 -0.003 0.000 0.881 61 N CB 0.324 38.804 38.487 -0.012 0.000 0.969 61 N HN 0.505 nan 8.380 nan 0.000 0.459 62 N N 0.498 119.208 118.700 0.016 0.000 2.571 62 N HA -0.090 4.651 4.740 0.002 0.000 0.195 62 N C 0.581 176.110 175.510 0.031 0.000 1.040 62 N CA 1.596 54.660 53.050 0.023 0.000 0.890 62 N CB 0.566 39.074 38.487 0.035 0.000 1.233 62 N HN 0.120 nan 8.380 nan 0.000 0.435 63 S N -1.811 113.914 115.700 0.043 0.000 1.538 63 S HA -0.168 4.303 4.470 0.002 0.000 0.249 63 S C 1.150 175.789 174.600 0.065 0.000 0.938 63 S CA 0.622 58.846 58.200 0.040 0.000 1.162 63 S CB -2.111 61.098 63.200 0.015 0.000 1.368 63 S HN 0.546 nan 8.310 nan 0.000 0.522 64 H N 2.059 121.122 119.070 -0.011 0.000 2.293 64 H HA 0.020 4.577 4.556 0.002 0.000 0.300 64 H C 2.304 177.649 175.328 0.030 0.000 1.082 64 H CA 2.535 58.577 56.048 -0.009 0.000 1.308 64 H CB -0.913 28.832 29.762 -0.029 0.000 1.375 64 H HN 0.636 nan 8.280 nan 0.000 0.495 65 G N -0.429 108.437 108.800 0.111 0.000 2.440 65 G HA2 -0.269 3.692 3.960 0.002 0.000 0.218 65 G HA3 -0.269 3.692 3.960 0.002 0.000 0.218 65 G C 1.794 176.697 174.900 0.006 0.000 1.154 65 G CA 1.390 46.525 45.100 0.058 0.000 0.767 65 G HN 0.428 nan 8.290 nan 0.000 0.552 66 T N -0.250 114.308 114.554 0.006 0.000 2.746 66 T HA -0.139 4.212 4.350 0.002 0.000 0.267 66 T C 2.053 176.709 174.700 -0.073 0.000 1.039 66 T CA 1.354 63.435 62.100 -0.032 0.000 1.142 66 T CB -0.367 68.486 68.868 -0.026 0.000 0.866 66 T HN 0.390 nan 8.240 nan 0.000 0.444 67 H N 0.767 119.751 119.070 -0.142 0.000 2.326 67 H HA 0.012 4.569 4.556 0.002 0.000 0.301 67 H C 2.314 177.546 175.328 -0.160 0.000 1.081 67 H CA 1.330 57.282 56.048 -0.161 0.000 1.334 67 H CB -0.498 29.158 29.762 -0.176 0.000 1.385 67 H HN 0.148 nan 8.280 nan 0.000 0.504 68 V N 1.535 121.436 119.914 -0.022 0.000 2.255 68 V HA -0.295 3.826 4.120 0.002 0.000 0.247 68 V C 3.093 179.151 176.094 -0.060 0.000 1.051 68 V CA 1.802 64.066 62.300 -0.059 0.000 1.018 68 V CB -1.354 30.396 31.823 -0.122 0.000 0.641 68 V HN 0.594 nan 8.190 nan 0.000 0.445 69 A N 0.482 123.272 122.820 -0.050 0.000 1.927 69 A HA -0.227 4.094 4.320 0.002 0.000 0.220 69 A C 2.408 179.946 177.584 -0.077 0.000 1.185 69 A CA 2.350 54.362 52.037 -0.042 0.000 0.639 69 A CB -1.353 17.637 19.000 -0.017 0.000 0.820 69 A HN 0.583 nan 8.150 nan 0.000 0.451 70 G N -1.747 106.969 108.800 -0.140 0.000 2.408 70 G HA2 -0.099 3.863 3.960 0.002 0.000 0.217 70 G HA3 -0.099 3.863 3.960 0.002 0.000 0.217 70 G C 1.540 176.352 174.900 -0.147 0.000 1.150 70 G CA 1.606 46.605 45.100 -0.170 0.000 0.776 70 G HN 0.457 nan 8.290 nan 0.000 0.542 71 T N 0.928 115.375 114.554 -0.178 0.000 2.737 71 T HA -0.084 4.267 4.350 0.002 0.000 0.265 71 T C 2.602 177.206 174.700 -0.160 0.000 1.038 71 T CA 1.123 63.092 62.100 -0.217 0.000 1.144 71 T CB -0.266 68.434 68.868 -0.281 0.000 0.866 71 T HN 0.065 nan 8.240 nan 0.000 0.434 72 V N 1.510 121.369 119.914 -0.091 0.000 2.231 72 V HA -0.190 3.932 4.120 0.002 0.000 0.250 72 V C 2.465 178.554 176.094 -0.008 0.000 1.058 72 V CA 1.692 63.977 62.300 -0.026 0.000 1.022 72 V CB -0.742 31.088 31.823 0.011 0.000 0.640 72 V HN 0.326 nan 8.190 nan 0.000 0.445 73 L N -0.337 120.872 121.223 -0.023 0.000 2.131 73 L HA 0.045 4.386 4.340 0.002 0.000 0.210 73 L C 1.700 178.558 176.870 -0.019 0.000 1.092 73 L CA 1.138 55.968 54.840 -0.017 0.000 0.759 73 L CB -0.607 41.439 42.059 -0.022 0.000 0.903 73 L HN 0.374 nan 8.230 nan 0.000 0.435 85 A N 1.338 124.240 122.820 0.137 0.000 2.842 85 A HA 0.716 5.037 4.320 0.002 0.000 0.339 85 A C -1.794 175.802 177.584 0.020 0.000 1.177 85 A CA -1.041 51.063 52.037 0.111 0.000 0.797 85 A CB 0.582 19.643 19.000 0.100 0.000 1.094 85 A HN 0.273 nan 8.150 nan 0.000 0.474 86 P HA -0.110 nan 4.420 nan 0.000 0.221 86 P C 1.035 178.305 177.300 -0.050 0.000 1.145 86 P CA 1.472 64.517 63.100 -0.092 0.000 0.795 86 P CB 0.257 31.836 31.700 -0.201 0.000 0.775 87 S N -1.505 114.179 115.700 -0.026 0.000 2.540 87 S HA 0.356 4.827 4.470 0.002 0.000 0.218 87 S C 1.032 175.645 174.600 0.022 0.000 0.977 87 S CA -0.275 57.923 58.200 -0.004 0.000 0.918 87 S CB -0.176 63.019 63.200 -0.007 0.000 0.806 87 S HN 0.176 nan 8.310 nan 0.000 0.496 88 A N 1.838 124.680 122.820 0.038 0.000 2.445 88 A HA 0.476 4.797 4.320 0.002 0.000 0.242 88 A C 0.315 177.942 177.584 0.071 0.000 1.075 88 A CA -0.189 51.888 52.037 0.066 0.000 0.777 88 A CB 0.180 19.225 19.000 0.075 0.000 1.013 88 A HN 0.240 nan 8.150 nan 0.000 0.493 89 S N 1.548 117.320 115.700 0.120 0.000 2.399 89 S HA 0.356 4.827 4.470 0.002 0.000 0.301 89 S C -0.390 174.343 174.600 0.221 0.000 1.093 89 S CA -0.309 57.973 58.200 0.137 0.000 1.077 89 S CB 0.041 63.371 63.200 0.217 0.000 0.980 89 S HN 0.529 nan 8.310 nan 0.000 0.494 90 L N 4.594 125.859 121.223 0.069 0.000 2.305 90 L HA 0.447 4.788 4.340 0.002 0.000 0.281 90 L C -1.207 175.674 176.870 0.019 0.000 1.085 90 L CA -0.104 54.802 54.840 0.110 0.000 0.813 90 L CB 0.108 42.196 42.059 0.049 0.000 1.157 90 L HN 0.524 nan 8.230 nan 0.000 0.436 91 Y N 3.168 123.557 120.300 0.147 0.000 2.341 91 Y HA 0.629 5.181 4.550 0.002 0.000 0.338 91 Y C 0.323 176.287 175.900 0.106 0.000 0.965 91 Y CA -0.947 57.263 58.100 0.183 0.000 1.108 91 Y CB 1.749 40.391 38.460 0.304 0.000 1.180 91 Y HN 0.653 nan 8.280 nan 0.000 0.458 92 A N 3.692 126.610 122.820 0.163 0.000 2.343 92 A HA 0.564 4.885 4.320 0.002 0.000 0.305 92 A C -0.833 176.669 177.584 -0.137 0.000 1.308 92 A CA -0.444 51.600 52.037 0.011 0.000 0.949 92 A CB -0.332 18.657 19.000 -0.018 0.000 1.148 92 A HN 0.534 nan 8.150 nan 0.000 0.545 93 V N 4.630 124.501 119.914 -0.070 0.000 2.275 93 V HA 0.198 4.319 4.120 0.002 0.000 0.272 93 V C 0.431 176.504 176.094 -0.035 0.000 1.028 93 V CA -0.484 61.748 62.300 -0.114 0.000 0.810 93 V CB 0.878 32.716 31.823 0.026 0.000 1.043 93 V HN 0.851 nan 8.190 nan 0.000 0.453 94 K N 3.772 124.099 120.400 -0.122 0.000 2.273 94 K HA 0.349 4.671 4.320 0.002 0.000 0.287 94 K C 0.600 177.217 176.600 0.029 0.000 1.089 94 K CA -0.079 56.155 56.287 -0.088 0.000 0.909 94 K CB 1.130 33.507 32.500 -0.205 0.000 1.123 94 K HN 0.618 nan 8.250 nan 0.000 0.473 95 V N 2.701 122.675 119.914 0.101 0.000 3.485 95 V HA 0.293 4.414 4.120 0.002 0.000 0.280 95 V C -0.134 176.145 176.094 0.309 0.000 1.495 95 V CA -0.322 62.116 62.300 0.231 0.000 1.018 95 V CB 0.005 31.956 31.823 0.212 0.000 0.818 95 V HN 0.433 nan 8.190 nan 0.000 0.436 96 L N 1.951 123.283 121.223 0.181 0.000 2.329 96 L HA 0.890 5.231 4.340 0.002 0.000 0.279 96 L C 0.874 177.817 176.870 0.122 0.000 1.014 96 L CA -0.246 54.701 54.840 0.177 0.000 0.814 96 L CB 1.365 43.470 42.059 0.077 0.000 1.257 96 L HN 0.217 nan 8.230 nan 0.000 0.424 97 G N 0.647 109.547 108.800 0.166 0.000 2.563 97 G HA2 0.403 4.364 3.960 0.002 0.000 0.283 97 G HA3 0.403 4.364 3.960 0.002 0.000 0.283 97 G C 0.960 175.888 174.900 0.047 0.000 1.309 97 G CA 0.103 45.251 45.100 0.081 0.000 1.022 97 G HN 0.800 nan 8.290 nan 0.000 0.501 98 A N -0.173 122.661 122.820 0.023 0.000 1.986 98 A HA -0.133 4.188 4.320 0.002 0.000 0.220 98 A C 1.936 179.527 177.584 0.012 0.000 1.171 98 A CA 2.337 54.381 52.037 0.012 0.000 0.640 98 A CB -0.452 18.551 19.000 0.004 0.000 0.811 98 A HN 0.700 nan 8.150 nan 0.000 0.451 99 D N -1.465 118.947 120.400 0.020 0.000 2.363 99 D HA 0.157 4.799 4.640 0.002 0.000 0.226 99 D C 1.224 177.517 176.300 -0.011 0.000 1.020 99 D CA 1.117 55.121 54.000 0.007 0.000 0.892 99 D CB -0.761 40.049 40.800 0.016 0.000 0.900 99 D HN 0.867 nan 8.370 nan 0.000 0.531 100 G N 0.334 109.128 108.800 -0.011 0.000 2.162 100 G HA2 -0.287 3.674 3.960 0.002 0.000 0.260 100 G HA3 -0.287 3.674 3.960 0.002 0.000 0.260 100 G C 0.286 175.152 174.900 -0.057 0.000 0.976 100 G CA 0.723 45.787 45.100 -0.061 0.000 0.655 100 G HN 0.889 nan 8.290 nan 0.000 0.533 101 S N -0.672 115.025 115.700 -0.005 0.000 2.608 101 S HA 0.879 5.351 4.470 0.002 0.000 0.291 101 S C 0.111 174.742 174.600 0.053 0.000 1.146 101 S CA 0.438 58.633 58.200 -0.009 0.000 1.043 101 S CB 2.521 65.713 63.200 -0.013 0.000 1.037 101 S HN 1.866 nan 8.310 nan 0.000 0.520 102 G N 1.458 110.228 108.800 -0.050 0.000 2.733 102 G HA2 0.497 4.459 3.960 0.002 0.000 0.297 102 G HA3 0.497 4.459 3.960 0.002 0.000 0.297 102 G C -1.591 173.037 174.900 -0.453 0.000 1.422 102 G CA -0.749 44.278 45.100 -0.123 0.000 0.942 102 G HN 0.598 nan 8.290 nan 0.000 0.510 103 Q N 0.492 119.610 119.800 -1.137 0.000 2.327 103 Q HA 0.211 4.552 4.340 0.002 0.000 0.254 103 Q C 0.647 176.365 176.000 -0.470 0.000 0.952 103 Q CA -0.456 54.804 55.803 -0.905 0.000 0.884 103 Q CB 1.126 28.960 28.738 -1.507 0.000 1.224 103 Q HN 0.650 nan 8.270 nan 0.000 0.422 104 Y N 0.906 121.011 120.300 -0.325 0.000 2.193 104 Y HA -0.322 4.229 4.550 0.002 0.000 0.285 104 Y C 2.412 178.249 175.900 -0.104 0.000 1.166 104 Y CA 2.042 60.045 58.100 -0.162 0.000 1.181 104 Y CB -0.246 38.138 38.460 -0.126 0.000 0.976 104 Y HN 0.701 nan 8.280 nan 0.000 0.520 105 S N -1.224 114.489 115.700 0.021 0.000 2.382 105 S HA -0.204 4.267 4.470 0.002 0.000 0.228 105 S C 1.729 176.432 174.600 0.172 0.000 1.027 105 S CA 1.281 59.526 58.200 0.076 0.000 0.991 105 S CB -0.897 62.358 63.200 0.092 0.000 0.823 105 S HN 0.501 nan 8.310 nan 0.000 0.469 106 W N 1.708 123.025 121.300 0.028 0.000 2.409 106 W HA 0.292 4.953 4.660 0.001 0.000 0.299 106 W C 2.217 178.710 176.519 -0.043 0.000 1.203 106 W CA -0.779 56.584 57.345 0.030 0.000 1.298 106 W CB -1.435 28.068 29.460 0.072 0.000 1.127 106 W HN 0.323 nan 8.180 nan 0.000 0.528 107 I N 0.277 120.928 120.570 0.135 0.000 2.163 107 I HA -0.314 3.857 4.170 0.002 0.000 0.243 107 I C 2.282 178.380 176.117 -0.032 0.000 1.085 107 I CA 1.591 62.897 61.300 0.010 0.000 1.347 107 I CB -0.726 37.198 38.000 -0.126 0.000 1.044 107 I HN -0.190 nan 8.210 nan 0.000 0.408 108 I N 0.613 121.167 120.570 -0.028 0.000 2.286 108 I HA -0.239 3.933 4.170 0.002 0.000 0.245 108 I C 2.175 178.225 176.117 -0.112 0.000 1.104 108 I CA 1.004 62.281 61.300 -0.038 0.000 1.397 108 I CB -0.601 37.401 38.000 0.005 0.000 1.072 108 I HN 0.253 nan 8.210 nan 0.000 0.417 109 N N 1.357 119.957 118.700 -0.168 0.000 2.091 109 N HA -0.189 4.552 4.740 0.002 0.000 0.193 109 N C 1.890 176.895 175.510 -0.842 0.000 1.021 109 N CA 1.862 54.646 53.050 -0.443 0.000 0.862 109 N CB -0.910 37.338 38.487 -0.398 0.000 1.018 109 N HN 0.485 nan 8.380 nan 0.000 0.429 110 G N 0.628 109.033 108.800 -0.658 0.000 2.421 110 G HA2 -0.084 3.877 3.960 0.002 0.000 0.217 110 G HA3 -0.084 3.877 3.960 0.002 0.000 0.217 110 G C 1.666 176.557 174.900 -0.015 0.000 1.143 110 G CA 0.241 45.119 45.100 -0.370 0.000 0.784 110 G HN 0.290 nan 8.290 nan 0.000 0.541 111 I N 0.281 120.826 120.570 -0.041 0.000 2.286 111 I HA -0.061 4.111 4.170 0.002 0.000 0.245 111 I C 2.653 178.780 176.117 0.017 0.000 1.104 111 I CA 0.712 62.028 61.300 0.026 0.000 1.397 111 I CB -0.140 37.867 38.000 0.011 0.000 1.072 111 I HN 0.039 nan 8.210 nan 0.000 0.417 112 E N 0.288 120.469 120.200 -0.032 0.000 2.085 112 E HA -0.287 4.064 4.350 0.002 0.000 0.194 112 E C 1.836 178.437 176.600 0.001 0.000 0.994 112 E CA 1.630 58.013 56.400 -0.029 0.000 0.801 112 E CB -0.355 29.316 29.700 -0.049 0.000 0.743 112 E HN 0.620 nan 8.360 nan 0.000 0.453 113 W N 1.333 122.556 121.300 -0.129 0.000 2.355 113 W HA -0.172 4.489 4.660 0.001 0.000 0.309 113 W C 2.433 178.958 176.519 0.009 0.000 1.206 113 W CA 2.360 59.708 57.345 0.006 0.000 1.284 113 W CB -0.311 29.254 29.460 0.174 0.000 1.145 113 W HN 0.063 nan 8.180 nan 0.000 0.502 114 A N 0.427 123.387 122.820 0.233 0.000 1.908 114 A HA -0.218 4.103 4.320 0.002 0.000 0.218 114 A C 1.921 179.418 177.584 -0.144 0.000 1.181 114 A CA 2.198 54.283 52.037 0.081 0.000 0.627 114 A CB -1.025 18.095 19.000 0.200 0.000 0.818 114 A HN 0.422 nan 8.150 nan 0.000 0.445 115 I N -0.326 120.183 120.570 -0.102 0.000 2.202 115 I HA -0.222 3.949 4.170 0.002 0.000 0.242 115 I C 2.944 178.952 176.117 -0.181 0.000 1.091 115 I CA 1.076 62.308 61.300 -0.113 0.000 1.368 115 I CB -0.413 37.549 38.000 -0.064 0.000 1.058 115 I HN 0.309 nan 8.210 nan 0.000 0.410 116 A N 0.618 123.303 122.820 -0.225 0.000 1.978 116 A HA -0.179 4.142 4.320 0.002 0.000 0.220 116 A C 1.921 179.300 177.584 -0.342 0.000 1.170 116 A CA 1.753 53.638 52.037 -0.252 0.000 0.636 116 A CB -0.592 18.278 19.000 -0.217 0.000 0.810 116 A HN 0.467 nan 8.150 nan 0.000 0.448 117 N N -0.005 118.359 118.700 -0.560 0.000 2.322 117 N HA 0.003 4.744 4.740 0.002 0.000 0.194 117 N C -0.694 174.544 175.510 -0.453 0.000 1.126 117 N CA 0.477 53.136 53.050 -0.652 0.000 0.845 117 N CB -0.249 37.387 38.487 -1.418 0.000 0.976 117 N HN 0.624 nan 8.380 nan 0.000 0.475 118 N N 0.433 118.949 118.700 -0.307 0.000 2.756 118 N HA -0.140 4.601 4.740 0.002 0.000 0.248 118 N C -0.728 174.669 175.510 -0.188 0.000 1.062 118 N CA 0.211 53.143 53.050 -0.196 0.000 0.696 118 N CB -0.709 37.697 38.487 -0.136 0.000 0.946 118 N HN 0.142 nan 8.380 nan 0.000 0.548 119 M N 0.528 120.006 119.600 -0.204 0.000 2.200 119 M HA 0.085 4.567 4.480 0.002 0.000 0.355 119 M C 1.204 177.474 176.300 -0.051 0.000 1.283 119 M CA 0.354 55.569 55.300 -0.141 0.000 1.124 119 M CB 0.503 33.052 32.600 -0.086 0.000 1.625 119 M HN 0.104 nan 8.290 nan 0.000 0.463 120 D N 1.631 122.022 120.400 -0.014 0.000 2.194 120 D HA 0.052 4.693 4.640 0.002 0.000 0.204 120 D C 0.130 176.454 176.300 0.040 0.000 0.964 120 D CA 1.094 55.106 54.000 0.020 0.000 0.846 120 D CB 0.628 41.451 40.800 0.039 0.000 0.962 120 D HN 0.307 nan 8.370 nan 0.000 0.490 121 V N 1.217 121.162 119.914 0.052 0.000 2.733 121 V HA 0.362 4.483 4.120 0.002 0.000 0.306 121 V C -0.489 175.652 176.094 0.080 0.000 1.084 121 V CA -0.733 61.608 62.300 0.069 0.000 0.905 121 V CB 2.788 34.658 31.823 0.080 0.000 1.010 121 V HN -0.147 nan 8.190 nan 0.000 0.424 122 I N 3.569 124.186 120.570 0.078 0.000 2.406 122 I HA 0.470 4.641 4.170 0.002 0.000 0.290 122 I C -0.417 175.752 176.117 0.087 0.000 0.999 122 I CA -0.344 61.009 61.300 0.089 0.000 1.124 122 I CB 1.916 39.965 38.000 0.082 0.000 1.289 122 I HN 0.687 nan 8.210 nan 0.000 0.441 123 N N 6.892 125.650 118.700 0.095 0.000 2.372 123 N HA 0.572 5.313 4.740 0.002 0.000 0.285 123 N C -1.245 174.318 175.510 0.088 0.000 1.008 123 N CA -0.468 52.635 53.050 0.088 0.000 0.880 123 N CB 1.303 39.841 38.487 0.085 0.000 1.239 123 N HN 0.501 nan 8.380 nan 0.000 0.484 124 M N 2.447 122.096 119.600 0.081 0.000 1.998 124 M HA 0.219 4.701 4.480 0.002 0.000 0.289 124 M C -0.508 175.842 176.300 0.083 0.000 0.886 124 M CA -0.356 54.989 55.300 0.076 0.000 0.853 124 M CB 1.279 33.915 32.600 0.059 0.000 1.462 124 M HN 0.433 nan 8.290 nan 0.000 0.375 125 S N 3.942 119.713 115.700 0.119 0.000 3.513 125 S HA 0.412 4.883 4.470 0.002 0.000 0.209 125 S C -0.527 174.177 174.600 0.174 0.000 1.446 125 S CA -0.464 57.833 58.200 0.162 0.000 1.150 125 S CB -0.834 62.477 63.200 0.186 0.000 1.266 125 S HN 0.548 nan 8.310 nan 0.000 0.502 126 L N -2.186 119.079 121.223 0.070 0.000 2.465 126 L HA 1.064 5.405 4.340 0.002 0.000 0.257 126 L C -0.429 176.433 176.870 -0.014 0.000 0.988 126 L CA -0.822 54.017 54.840 -0.002 0.000 0.827 126 L CB 1.325 43.369 42.059 -0.025 0.000 1.397 126 L HN 0.052 nan 8.230 nan 0.000 0.410 127 G N -0.774 108.006 108.800 -0.033 0.000 2.742 127 G HA2 0.708 4.669 3.960 0.002 0.000 0.296 127 G HA3 0.708 4.669 3.960 0.002 0.000 0.296 127 G C -1.318 173.581 174.900 -0.001 0.000 1.436 127 G CA -0.207 44.883 45.100 -0.015 0.000 0.928 127 G HN 0.960 nan 8.290 nan 0.000 0.520 128 G N 0.197 109.034 108.800 0.062 0.000 2.569 128 G HA2 0.758 4.719 3.960 0.002 0.000 0.300 128 G HA3 0.758 4.719 3.960 0.002 0.000 0.300 128 G C -1.650 173.388 174.900 0.230 0.000 1.269 128 G CA -1.448 43.745 45.100 0.156 0.000 0.959 128 G HN 0.361 nan 8.290 nan 0.000 0.478 129 P HA 0.060 nan 4.420 nan 0.000 0.231 129 P C 0.561 178.002 177.300 0.234 0.000 1.168 129 P CA 0.472 63.681 63.100 0.181 0.000 0.779 129 P CB 0.460 32.212 31.700 0.085 0.000 0.844 130 S N -1.515 114.239 115.700 0.090 0.000 2.570 130 S HA 0.744 5.216 4.470 0.002 0.000 0.286 130 S C 0.149 174.367 174.600 -0.637 0.000 1.099 130 S CA -0.598 57.428 58.200 -0.291 0.000 0.913 130 S CB 2.052 65.109 63.200 -0.238 0.000 1.085 130 S HN 0.100 nan 8.310 nan 0.000 0.480 131 G N 0.573 108.601 108.800 -1.288 0.000 2.557 131 G HA2 0.724 4.685 3.960 0.002 0.000 0.302 131 G HA3 0.724 4.685 3.960 0.002 0.000 0.302 131 G C -0.483 174.261 174.900 -0.260 0.000 1.311 131 G CA -0.422 44.199 45.100 -0.799 0.000 1.030 131 G HN 1.671 nan 8.290 nan 0.000 0.509 132 S N -2.592 113.110 115.700 0.003 0.000 2.556 132 S HA 0.599 5.070 4.470 0.002 0.000 0.271 132 S C 0.816 175.440 174.600 0.041 0.000 1.135 132 S CA 0.295 58.493 58.200 -0.005 0.000 0.858 132 S CB 1.484 64.666 63.200 -0.030 0.000 1.114 132 S HN 1.469 nan 8.310 nan 0.000 0.468 133 A N 1.597 124.412 122.820 -0.009 0.000 1.972 133 A HA 0.278 4.599 4.320 0.002 0.000 0.219 133 A C 2.230 179.791 177.584 -0.039 0.000 1.169 133 A CA 1.831 53.849 52.037 -0.031 0.000 0.635 133 A CB -1.437 17.545 19.000 -0.031 0.000 0.810 133 A HN 1.532 nan 8.150 nan 0.000 0.446 134 A N -0.546 122.269 122.820 -0.009 0.000 1.930 134 A HA 0.034 4.355 4.320 0.002 0.000 0.217 134 A C 2.117 179.706 177.584 0.009 0.000 1.175 134 A CA 1.555 53.592 52.037 -0.001 0.000 0.627 134 A CB -0.541 18.470 19.000 0.019 0.000 0.815 134 A HN 0.630 nan 8.150 nan 0.000 0.443 135 L N -0.150 121.111 121.223 0.063 0.000 2.017 135 L HA -0.105 4.236 4.340 0.002 0.000 0.208 135 L C 2.319 179.173 176.870 -0.026 0.000 1.073 135 L CA 2.537 57.443 54.840 0.109 0.000 0.745 135 L CB -0.394 41.832 42.059 0.278 0.000 0.894 135 L HN 0.403 nan 8.230 nan 0.000 0.432 136 K N -0.813 119.448 120.400 -0.232 0.000 2.097 136 K HA -0.133 4.188 4.320 0.002 0.000 0.205 136 K C 2.006 178.413 176.600 -0.322 0.000 1.050 136 K CA 1.079 56.944 56.287 -0.703 0.000 0.938 136 K CB -0.194 31.769 32.500 -0.895 0.000 0.718 136 K HN 0.463 nan 8.250 nan 0.000 0.442 137 A N 1.236 123.949 122.820 -0.178 0.000 1.883 137 A HA -0.179 4.142 4.320 0.002 0.000 0.217 137 A C 2.331 179.867 177.584 -0.079 0.000 1.186 137 A CA 2.097 54.069 52.037 -0.107 0.000 0.624 137 A CB -0.881 18.078 19.000 -0.068 0.000 0.822 137 A HN 0.470 nan 8.150 nan 0.000 0.444 138 A N -0.137 122.649 122.820 -0.058 0.000 1.877 138 A HA -0.006 4.315 4.320 0.002 0.000 0.216 138 A C 2.381 179.949 177.584 -0.027 0.000 1.186 138 A CA 2.449 54.467 52.037 -0.033 0.000 0.620 138 A CB -1.352 17.639 19.000 -0.016 0.000 0.822 138 A HN 1.188 nan 8.150 nan 0.000 0.443 139 V N -1.447 118.450 119.914 -0.029 0.000 2.295 139 V HA -0.232 3.889 4.120 0.002 0.000 0.246 139 V C 1.838 177.917 176.094 -0.025 0.000 1.049 139 V CA 2.483 64.781 62.300 -0.004 0.000 1.024 139 V CB -1.118 30.740 31.823 0.058 0.000 0.648 139 V HN 0.394 nan 8.190 nan 0.000 0.447 140 D N 0.508 120.864 120.400 -0.072 0.000 2.117 140 D HA -0.160 4.481 4.640 0.002 0.000 0.197 140 D C 2.135 178.411 176.300 -0.039 0.000 0.987 140 D CA 2.038 56.001 54.000 -0.062 0.000 0.829 140 D CB -0.322 40.423 40.800 -0.093 0.000 0.961 140 D HN 0.597 nan 8.370 nan 0.000 0.460 141 K N 0.602 120.977 120.400 -0.040 0.000 2.057 141 K HA -0.081 4.241 4.320 0.002 0.000 0.206 141 K C 2.012 178.597 176.600 -0.024 0.000 1.050 141 K CA 1.184 57.452 56.287 -0.032 0.000 0.935 141 K CB -0.035 32.444 32.500 -0.034 0.000 0.715 141 K HN 0.023 nan 8.250 nan 0.000 0.439 142 A N 0.834 123.643 122.820 -0.018 0.000 1.902 142 A HA -0.118 4.204 4.320 0.002 0.000 0.217 142 A C 2.251 179.833 177.584 -0.004 0.000 1.181 142 A CA 1.684 53.715 52.037 -0.010 0.000 0.623 142 A CB -0.670 18.333 19.000 0.004 0.000 0.818 142 A HN 0.177 nan 8.150 nan 0.000 0.443 143 V N -0.108 119.805 119.914 -0.001 0.000 2.261 143 V HA -0.269 3.852 4.120 0.002 0.000 0.246 143 V C 3.063 179.155 176.094 -0.004 0.000 1.047 143 V CA 2.036 64.338 62.300 0.003 0.000 1.015 143 V CB -1.322 30.505 31.823 0.007 0.000 0.642 143 V HN 0.617 nan 8.190 nan 0.000 0.446 144 A N -0.335 122.479 122.820 -0.011 0.000 1.978 144 A HA -0.186 4.135 4.320 0.002 0.000 0.220 144 A C 2.272 179.848 177.584 -0.013 0.000 1.170 144 A CA 2.117 54.145 52.037 -0.014 0.000 0.636 144 A CB -0.541 18.447 19.000 -0.019 0.000 0.810 144 A HN 0.538 nan 8.150 nan 0.000 0.448 145 S N -1.498 114.193 115.700 -0.015 0.000 2.603 145 S HA 0.360 4.831 4.470 0.002 0.000 0.220 145 S C 1.343 175.937 174.600 -0.011 0.000 0.967 145 S CA 0.752 58.941 58.200 -0.018 0.000 0.920 145 S CB -0.011 63.172 63.200 -0.028 0.000 0.773 145 S HN 1.626 nan 8.310 nan 0.000 0.529 146 G N 0.949 109.748 108.800 -0.002 0.000 2.141 146 G HA2 -0.237 3.724 3.960 0.002 0.000 0.242 146 G HA3 -0.237 3.724 3.960 0.002 0.000 0.242 146 G C 0.059 174.969 174.900 0.017 0.000 0.982 146 G CA -0.024 45.082 45.100 0.009 0.000 0.662 146 G HN 0.415 nan 8.290 nan 0.000 0.527 147 V N 0.900 120.821 119.914 0.011 0.000 2.546 147 V HA 0.510 4.632 4.120 0.002 0.000 0.284 147 V C 1.049 177.163 176.094 0.033 0.000 1.050 147 V CA -0.716 61.596 62.300 0.019 0.000 0.981 147 V CB 1.853 33.681 31.823 0.009 0.000 0.990 147 V HN 0.241 nan 8.190 nan 0.000 0.474 148 V N 5.574 125.515 119.914 0.045 0.000 2.455 148 V HA 0.252 4.373 4.120 0.002 0.000 0.273 148 V C 0.024 176.151 176.094 0.055 0.000 1.045 148 V CA -0.212 62.121 62.300 0.055 0.000 0.976 148 V CB 1.288 33.152 31.823 0.069 0.000 0.993 148 V HN 0.617 nan 8.190 nan 0.000 0.475 149 V N 6.189 126.135 119.914 0.054 0.000 2.378 149 V HA 0.509 4.630 4.120 0.002 0.000 0.288 149 V C -0.231 175.900 176.094 0.061 0.000 1.016 149 V CA -0.513 61.822 62.300 0.059 0.000 0.840 149 V CB 1.711 33.568 31.823 0.057 0.000 0.994 149 V HN 0.600 nan 8.190 nan 0.000 0.431 150 V N 3.582 123.535 119.914 0.066 0.000 2.540 150 V HA 0.953 5.074 4.120 0.002 0.000 0.302 150 V C 0.123 176.257 176.094 0.066 0.000 1.035 150 V CA -0.413 61.926 62.300 0.066 0.000 0.873 150 V CB 1.661 33.528 31.823 0.072 0.000 0.992 150 V HN 1.033 nan 8.190 nan 0.000 0.428 151 A N 3.146 125.999 122.820 0.056 0.000 2.539 151 A HA 0.968 5.289 4.320 0.002 0.000 0.296 151 A C -0.204 177.406 177.584 0.043 0.000 1.073 151 A CA -0.298 51.770 52.037 0.050 0.000 0.700 151 A CB 1.695 20.719 19.000 0.041 0.000 1.296 151 A HN 1.484 nan 8.150 nan 0.000 0.405 152 A N 0.321 123.172 122.820 0.051 0.000 2.407 152 A HA 0.564 4.885 4.320 0.002 0.000 0.248 152 A C 1.303 178.893 177.584 0.011 0.000 1.082 152 A CA 0.333 52.401 52.037 0.051 0.000 0.785 152 A CB 0.116 19.160 19.000 0.074 0.000 1.020 152 A HN 2.151 nan 8.150 nan 0.000 0.489 153 A N 1.561 124.383 122.820 0.004 0.000 2.014 153 A HA 0.469 4.790 4.320 0.002 0.000 0.218 153 A C 1.390 178.945 177.584 -0.047 0.000 1.163 153 A CA 1.608 53.615 52.037 -0.050 0.000 0.652 153 A CB -0.749 18.214 19.000 -0.062 0.000 0.808 153 A HN 2.777 nan 8.150 nan 0.000 0.449 154 G N -1.722 107.084 108.800 0.009 0.000 2.392 154 G HA2 0.078 4.040 3.960 0.002 0.000 0.677 154 G HA3 0.078 4.040 3.960 0.002 0.000 0.677 154 G C -0.846 174.102 174.900 0.081 0.000 1.334 154 G CA -0.239 44.871 45.100 0.017 0.000 0.961 154 G HN 0.162 nan 8.290 nan 0.000 0.616 155 N N 0.272 119.020 118.700 0.080 0.000 2.401 155 N HA 0.160 4.901 4.740 0.002 0.000 0.264 155 N C 0.916 176.503 175.510 0.128 0.000 1.238 155 N CA -0.212 52.931 53.050 0.154 0.000 0.889 155 N CB 1.041 39.550 38.487 0.037 0.000 1.196 155 N HN 0.540 nan 8.380 nan 0.000 0.511 156 E N 0.293 120.543 120.200 0.083 0.000 2.299 156 E HA 0.092 4.443 4.350 0.002 0.000 0.193 156 E C 1.463 178.102 176.600 0.065 0.000 0.998 156 E CA 0.279 56.712 56.400 0.055 0.000 0.851 156 E CB 0.123 29.835 29.700 0.020 0.000 0.795 156 E HN 0.421 nan 8.360 nan 0.000 0.492 157 G N 1.345 110.190 108.800 0.076 0.000 2.539 157 G HA2 -0.305 3.656 3.960 0.002 0.000 0.256 157 G HA3 -0.305 3.656 3.960 0.002 0.000 0.256 157 G C 0.242 175.185 174.900 0.071 0.000 1.233 157 G CA 0.374 45.517 45.100 0.072 0.000 0.936 157 G HN 0.380 nan 8.290 nan 0.000 0.571 158 T N -2.885 111.732 114.554 0.105 0.000 2.907 158 T HA 0.662 5.013 4.350 0.002 0.000 0.284 158 T C 0.143 174.909 174.700 0.109 0.000 1.004 158 T CA 0.668 62.859 62.100 0.153 0.000 1.063 158 T CB 1.894 70.900 68.868 0.230 0.000 0.992 158 T HN 1.938 nan 8.240 nan 0.000 0.483 159 S N 1.866 117.635 115.700 0.114 0.000 2.386 159 S HA 0.558 5.030 4.470 0.002 0.000 0.152 159 S C 0.959 175.608 174.600 0.082 0.000 1.511 159 S CA 0.286 58.534 58.200 0.079 0.000 1.246 159 S CB -0.686 62.547 63.200 0.056 0.000 1.338 159 S HN 1.789 nan 8.310 nan 0.000 0.409 160 G N 3.403 112.247 108.800 0.074 0.000 2.846 160 G HA2 -0.362 3.599 3.960 0.002 0.000 0.317 160 G HA3 -0.362 3.599 3.960 0.002 0.000 0.317 160 G C 0.933 175.858 174.900 0.043 0.000 1.210 160 G CA 1.184 46.314 45.100 0.050 0.000 0.972 160 G HN 1.849 nan 8.290 nan 0.000 0.567 161 S N -0.765 114.952 115.700 0.029 0.000 2.733 161 S HA 0.615 5.086 4.470 0.002 0.000 0.247 161 S C 0.602 175.255 174.600 0.088 0.000 1.043 161 S CA 1.046 59.225 58.200 -0.035 0.000 1.066 161 S CB 0.655 63.811 63.200 -0.073 0.000 1.045 161 S HN 1.048 nan 8.310 nan 0.000 0.586 162 S N 2.435 118.227 115.700 0.154 0.000 2.584 162 S HA 0.510 4.982 4.470 0.002 0.000 0.273 162 S C 0.114 174.842 174.600 0.213 0.000 1.311 162 S CA -0.404 57.893 58.200 0.161 0.000 1.034 162 S CB 1.419 64.665 63.200 0.078 0.000 0.939 162 S HN 0.501 nan 8.310 nan 0.000 0.513 163 S N 1.427 117.178 115.700 0.085 0.000 2.516 163 S HA 0.168 4.639 4.470 0.002 0.000 0.282 163 S C 1.034 175.563 174.600 -0.118 0.000 1.286 163 S CA -0.111 58.005 58.200 -0.140 0.000 1.066 163 S CB 0.029 63.140 63.200 -0.147 0.000 0.884 163 S HN 0.858 nan 8.310 nan 0.000 0.491 164 T N 1.815 116.267 114.554 -0.171 0.000 3.132 164 T HA 0.266 4.617 4.350 0.002 0.000 0.274 164 T C 0.072 174.683 174.700 -0.148 0.000 1.011 164 T CA -0.343 61.690 62.100 -0.113 0.000 0.899 164 T CB -0.237 68.599 68.868 -0.053 0.000 1.089 164 T HN 0.349 nan 8.240 nan 0.000 0.543 165 V N 2.377 122.156 119.914 -0.224 0.000 2.521 165 V HA 0.564 4.685 4.120 0.002 0.000 0.286 165 V C 1.423 177.342 176.094 -0.293 0.000 1.034 165 V CA -0.278 61.874 62.300 -0.247 0.000 1.045 165 V CB 0.415 32.065 31.823 -0.289 0.000 0.974 165 V HN 0.606 nan 8.190 nan 0.000 0.480 166 G N 3.360 112.033 108.800 -0.213 0.000 2.543 166 G HA2 0.450 4.411 3.960 0.002 0.000 0.290 166 G HA3 0.450 4.411 3.960 0.002 0.000 0.290 166 G C -1.172 173.528 174.900 -0.333 0.000 1.310 166 G CA -0.434 44.554 45.100 -0.186 0.000 1.025 166 G HN 0.541 nan 8.290 nan 0.000 0.502 167 Y N -0.286 119.935 120.300 -0.132 0.000 2.420 167 Y HA 0.344 4.895 4.550 0.003 0.000 0.334 167 Y C -1.099 174.738 175.900 -0.105 0.000 1.094 167 Y CA -1.919 56.062 58.100 -0.200 0.000 1.126 167 Y CB 2.543 40.890 38.460 -0.188 0.000 1.217 167 Y HN 0.318 nan 8.280 nan 0.000 0.462 168 P HA -0.038 nan 4.420 nan 0.000 0.237 168 P C 1.278 178.555 177.300 -0.037 0.000 1.178 168 P CA 1.044 64.204 63.100 0.099 0.000 0.766 168 P CB 0.125 31.959 31.700 0.224 0.000 0.876 169 G N 1.330 110.068 108.800 -0.103 0.000 2.469 169 G HA2 -0.278 3.683 3.960 0.002 0.000 0.220 169 G HA3 -0.278 3.683 3.960 0.002 0.000 0.220 169 G C 1.688 176.457 174.900 -0.218 0.000 1.136 169 G CA 0.533 45.560 45.100 -0.121 0.000 0.759 169 G HN 0.284 nan 8.290 nan 0.000 0.562 170 K N -0.762 119.373 120.400 -0.441 0.000 2.360 170 K HA -0.025 4.296 4.320 0.002 0.000 0.201 170 K C -0.106 176.304 176.600 -0.317 0.000 1.046 170 K CA 0.058 56.023 56.287 -0.538 0.000 0.945 170 K CB -0.112 31.745 32.500 -1.072 0.000 0.750 170 K HN 0.353 nan 8.250 nan 0.000 0.464 171 Y N 0.675 120.931 120.300 -0.072 0.000 2.319 171 Y HA 0.098 4.649 4.550 0.002 0.000 0.328 171 Y C -1.553 174.339 175.900 -0.014 0.000 1.133 171 Y CA -2.891 55.210 58.100 0.003 0.000 1.265 171 Y CB 0.410 38.908 38.460 0.064 0.000 1.218 171 Y HN -0.003 nan 8.280 nan 0.000 0.508 172 P HA -0.190 nan 4.420 nan 0.000 0.218 172 P C 1.272 178.611 177.300 0.065 0.000 1.146 172 P CA 2.088 65.234 63.100 0.075 0.000 0.813 172 P CB 0.110 31.846 31.700 0.060 0.000 0.778 173 S N -2.192 113.558 115.700 0.084 0.000 2.515 173 S HA 0.027 4.498 4.470 0.002 0.000 0.231 173 S C 0.816 175.454 174.600 0.063 0.000 0.987 173 S CA 0.115 58.348 58.200 0.056 0.000 0.936 173 S CB -0.895 62.326 63.200 0.036 0.000 0.766 173 S HN -0.106 nan 8.310 nan 0.000 0.528 174 V N 2.121 122.087 119.914 0.087 0.000 2.472 174 V HA 0.426 4.548 4.120 0.002 0.000 0.290 174 V C -0.057 176.063 176.094 0.043 0.000 1.037 174 V CA -0.977 61.368 62.300 0.075 0.000 0.908 174 V CB 1.406 33.295 31.823 0.110 0.000 0.985 174 V HN 0.354 nan 8.190 nan 0.000 0.454 175 I N 4.035 124.629 120.570 0.040 0.000 2.379 175 I HA 0.425 4.596 4.170 0.002 0.000 0.290 175 I C 0.686 176.814 176.117 0.019 0.000 1.063 175 I CA 0.365 61.682 61.300 0.028 0.000 1.351 175 I CB 0.997 39.021 38.000 0.039 0.000 1.410 175 I HN 0.704 nan 8.210 nan 0.000 0.505 176 A N 7.204 130.021 122.820 -0.005 0.000 2.260 176 A HA 0.694 5.016 4.320 0.002 0.000 0.308 176 A C -0.444 177.131 177.584 -0.015 0.000 1.254 176 A CA -0.456 51.566 52.037 -0.026 0.000 0.874 176 A CB 0.563 19.518 19.000 -0.076 0.000 1.153 176 A HN 0.470 nan 8.150 nan 0.000 0.527 177 V N 2.594 122.511 119.914 0.005 0.000 2.459 177 V HA 0.714 4.835 4.120 0.002 0.000 0.295 177 V C 0.881 176.986 176.094 0.019 0.000 1.029 177 V CA -0.130 62.184 62.300 0.024 0.000 0.874 177 V CB 1.516 33.373 31.823 0.057 0.000 0.985 177 V HN 1.081 nan 8.190 nan 0.000 0.438 178 G N 2.334 111.137 108.800 0.005 0.000 2.509 178 G HA2 0.766 4.727 3.960 0.002 0.000 0.328 178 G HA3 0.766 4.727 3.960 0.002 0.000 0.328 178 G C -0.721 174.186 174.900 0.010 0.000 1.194 178 G CA -0.387 44.704 45.100 -0.015 0.000 0.967 178 G HN 1.103 nan 8.290 nan 0.000 0.488 179 A N -0.573 122.232 122.820 -0.026 0.000 2.342 179 A HA 0.756 5.077 4.320 0.002 0.000 0.323 179 A C -0.134 177.393 177.584 -0.096 0.000 1.125 179 A CA -0.516 51.516 52.037 -0.008 0.000 0.785 179 A CB 1.482 20.542 19.000 0.101 0.000 1.221 179 A HN 1.794 nan 8.150 nan 0.000 0.463 180 V N 0.310 120.211 119.914 -0.021 0.000 2.815 180 V HA 0.751 4.872 4.120 0.002 0.000 0.314 180 V C -0.170 175.943 176.094 0.031 0.000 1.064 180 V CA -0.754 61.553 62.300 0.011 0.000 0.952 180 V CB 1.512 33.384 31.823 0.083 0.000 1.020 180 V HN 0.973 nan 8.190 nan 0.000 0.439 181 D N 2.024 122.448 120.400 0.040 0.000 2.469 181 D HA 0.208 4.849 4.640 0.002 0.000 0.278 181 D C 1.475 177.840 176.300 0.107 0.000 1.231 181 D CA 0.245 54.290 54.000 0.075 0.000 1.075 181 D CB 0.388 41.218 40.800 0.050 0.000 1.121 181 D HN 0.744 nan 8.370 nan 0.000 0.571 182 S N -1.437 114.329 115.700 0.111 0.000 2.481 182 S HA -0.146 4.325 4.470 0.002 0.000 0.231 182 S C 1.698 176.379 174.600 0.135 0.000 0.996 182 S CA 0.931 59.227 58.200 0.161 0.000 0.942 182 S CB -0.950 62.185 63.200 -0.108 0.000 0.768 182 S HN 0.562 nan 8.310 nan 0.000 0.520 183 S N 1.613 117.355 115.700 0.070 0.000 2.603 183 S HA 0.121 4.592 4.470 0.002 0.000 0.220 183 S C 0.558 175.198 174.600 0.067 0.000 0.967 183 S CA 0.238 58.471 58.200 0.056 0.000 0.920 183 S CB -0.636 62.580 63.200 0.027 0.000 0.773 183 S HN 0.502 nan 8.310 nan 0.000 0.529 184 N N -0.170 118.582 118.700 0.087 0.000 2.925 184 N HA -0.144 4.597 4.740 0.002 0.000 0.244 184 N C -0.360 175.223 175.510 0.123 0.000 1.000 184 N CA 1.266 54.367 53.050 0.084 0.000 0.895 184 N CB -1.431 37.083 38.487 0.046 0.000 1.119 184 N HN 0.592 nan 8.380 nan 0.000 0.569 185 Q N 1.416 121.291 119.800 0.126 0.000 2.293 185 Q HA 0.303 4.645 4.340 0.002 0.000 0.251 185 Q C 0.272 176.362 176.000 0.151 0.000 0.930 185 Q CA -0.262 55.640 55.803 0.164 0.000 0.893 185 Q CB 0.767 29.553 28.738 0.080 0.000 1.215 185 Q HN 0.254 nan 8.270 nan 0.000 0.425 186 R N 2.105 122.704 120.500 0.165 0.000 2.491 186 R HA 0.405 4.747 4.340 0.002 0.000 0.283 186 R C -0.853 175.330 176.300 -0.194 0.000 1.072 186 R CA 0.065 56.077 56.100 -0.148 0.000 1.048 186 R CB 0.370 30.354 30.300 -0.528 0.000 0.983 186 R HN 0.734 nan 8.270 nan 0.000 0.450 187 A N 3.131 125.743 122.820 -0.347 0.000 2.450 187 A HA 0.085 4.406 4.320 0.002 0.000 0.255 187 A C 1.426 178.656 177.584 -0.591 0.000 1.096 187 A CA 0.269 51.955 52.037 -0.585 0.000 0.778 187 A CB 0.510 18.790 19.000 -1.200 0.000 1.031 187 A HN 1.029 nan 8.150 nan 0.000 0.494 188 S N 2.367 117.868 115.700 -0.332 0.000 2.407 188 S HA -0.292 4.179 4.470 0.002 0.000 0.235 188 S C 1.373 175.924 174.600 -0.081 0.000 1.036 188 S CA 2.138 60.250 58.200 -0.147 0.000 1.013 188 S CB -0.954 62.232 63.200 -0.023 0.000 0.820 188 S HN 1.241 nan 8.310 nan 0.000 0.476 189 F N 1.793 121.749 119.950 0.010 0.000 2.558 189 F HA 0.432 4.960 4.527 0.002 0.000 0.298 189 F C 1.141 176.939 175.800 -0.004 0.000 1.119 189 F CA -0.215 57.789 58.000 0.006 0.000 1.451 189 F CB -1.149 37.855 39.000 0.006 0.000 1.091 189 F HN 0.137 nan 8.300 nan 0.000 0.563 190 S N 1.491 117.040 115.700 -0.252 0.000 2.546 190 S HA 0.101 4.572 4.470 0.002 0.000 0.290 190 S C 0.513 175.085 174.600 -0.047 0.000 1.262 190 S CA -0.368 57.760 58.200 -0.120 0.000 1.083 190 S CB -0.209 62.822 63.200 -0.282 0.000 0.859 190 S HN 0.385 nan 8.310 nan 0.000 0.495 191 S N 2.920 118.613 115.700 -0.011 0.000 2.573 191 S HA 0.354 4.825 4.470 0.002 0.000 0.277 191 S C 0.121 174.615 174.600 -0.176 0.000 1.346 191 S CA -0.286 57.871 58.200 -0.072 0.000 1.034 191 S CB 0.651 63.807 63.200 -0.073 0.000 0.879 191 S HN 0.814 nan 8.310 nan 0.000 0.528 192 V N -0.426 119.330 119.914 -0.263 0.000 3.126 192 V HA 1.104 5.225 4.120 0.002 0.000 0.314 192 V C 0.137 175.739 176.094 -0.820 0.000 1.138 192 V CA -0.072 61.915 62.300 -0.520 0.000 1.034 192 V CB 1.182 32.709 31.823 -0.493 0.000 1.075 192 V HN 1.267 nan 8.190 nan 0.000 0.442 193 G N 1.145 109.063 108.800 -1.469 0.000 2.326 193 G HA2 0.236 4.197 3.960 0.002 0.000 0.413 193 G HA3 0.236 4.197 3.960 0.002 0.000 0.413 193 G C -2.503 171.817 174.900 -0.967 0.000 1.444 193 G CA 0.018 44.166 45.100 -1.587 0.000 1.002 193 G HN 0.709 nan 8.290 nan 0.000 0.649 194 P HA -0.048 nan 4.420 nan 0.000 0.222 194 P C 0.955 178.152 177.300 -0.173 0.000 1.147 194 P CA 1.490 64.470 63.100 -0.201 0.000 0.790 194 P CB 0.165 31.851 31.700 -0.024 0.000 0.780 195 E N -0.390 119.679 120.200 -0.219 0.000 2.482 195 E HA 0.014 4.365 4.350 0.002 0.000 0.196 195 E C 0.806 177.309 176.600 -0.162 0.000 1.047 195 E CA -0.116 56.182 56.400 -0.170 0.000 0.869 195 E CB -0.933 28.651 29.700 -0.193 0.000 0.836 195 E HN 0.202 nan 8.360 nan 0.000 0.520 196 L N 1.795 122.897 121.223 -0.202 0.000 2.477 196 L HA 0.011 4.352 4.340 0.002 0.000 0.272 196 L C 0.407 177.229 176.870 -0.080 0.000 1.157 196 L CA 0.598 55.346 54.840 -0.153 0.000 0.889 196 L CB 0.538 42.475 42.059 -0.203 0.000 1.158 196 L HN -0.068 nan 8.230 nan 0.000 0.473 197 D N 3.840 124.211 120.400 -0.047 0.000 2.290 197 D HA 0.085 4.726 4.640 0.002 0.000 0.224 197 D C 0.225 176.531 176.300 0.010 0.000 0.967 197 D CA 1.411 55.403 54.000 -0.014 0.000 0.893 197 D CB 0.379 41.177 40.800 -0.004 0.000 1.037 197 D HN 0.421 nan 8.370 nan 0.000 0.477 198 V N -2.317 117.606 119.914 0.016 0.000 3.159 198 V HA 0.597 4.718 4.120 0.002 0.000 0.308 198 V C -1.068 175.048 176.094 0.037 0.000 1.190 198 V CA -1.080 61.241 62.300 0.036 0.000 1.037 198 V CB 2.691 34.538 31.823 0.039 0.000 1.060 198 V HN -0.174 nan 8.190 nan 0.000 0.437 199 M N 1.910 121.542 119.600 0.053 0.000 2.528 199 M HA 0.930 5.411 4.480 0.002 0.000 0.321 199 M C -0.150 176.170 176.300 0.032 0.000 1.153 199 M CA -0.420 54.910 55.300 0.052 0.000 0.951 199 M CB 1.573 34.234 32.600 0.101 0.000 1.705 199 M HN 1.286 nan 8.290 nan 0.000 0.451 200 A N 3.121 125.947 122.820 0.010 0.000 2.566 200 A HA 0.946 5.267 4.320 0.002 0.000 0.292 200 A C -2.829 174.685 177.584 -0.118 0.000 1.112 200 A CA -1.599 50.399 52.037 -0.064 0.000 0.707 200 A CB 1.436 20.428 19.000 -0.012 0.000 1.302 200 A HN 0.500 nan 8.150 nan 0.000 0.409 201 P HA 0.311 nan 4.420 nan 0.000 0.267 201 P C 0.597 177.858 177.300 -0.065 0.000 1.205 201 P CA 0.734 63.723 63.100 -0.185 0.000 0.765 201 P CB 0.890 32.418 31.700 -0.287 0.000 0.828 202 G N 1.637 110.498 108.800 0.101 0.000 4.385 202 G HA2 0.261 4.222 3.960 0.002 0.000 0.283 202 G HA3 0.261 4.222 3.960 0.002 0.000 0.283 202 G C -0.632 174.452 174.900 0.307 0.000 1.020 202 G CA 0.105 45.342 45.100 0.228 0.000 0.790 202 G HN 0.398 nan 8.290 nan 0.000 0.420 203 V N 0.481 120.544 119.914 0.248 0.000 2.495 203 V HA 0.586 4.707 4.120 0.002 0.000 0.298 203 V C 0.935 177.157 176.094 0.214 0.000 1.031 203 V CA -0.294 62.166 62.300 0.266 0.000 0.871 203 V CB 1.539 33.498 31.823 0.226 0.000 0.988 203 V HN 0.307 nan 8.190 nan 0.000 0.432 204 S N 4.042 119.848 115.700 0.177 0.000 3.559 204 S HA -0.132 4.339 4.470 0.002 0.000 0.369 204 S C 0.103 174.854 174.600 0.252 0.000 0.987 204 S CA 0.061 58.367 58.200 0.176 0.000 1.187 204 S CB -0.930 62.387 63.200 0.195 0.000 0.914 204 S HN 0.463 nan 8.310 nan 0.000 0.480 205 I N 1.246 121.958 120.570 0.238 0.000 2.436 205 I HA 0.164 4.335 4.170 0.002 0.000 0.289 205 I C 0.740 177.037 176.117 0.300 0.000 1.083 205 I CA -0.193 61.304 61.300 0.329 0.000 1.372 205 I CB 0.020 38.254 38.000 0.389 0.000 1.408 205 I HN 0.395 nan 8.210 nan 0.000 0.516 206 W N 5.877 127.294 121.300 0.196 0.000 2.322 206 W HA 0.402 5.064 4.660 0.002 0.000 0.307 206 W C 0.842 177.346 176.519 -0.025 0.000 1.220 206 W CA 0.550 57.980 57.345 0.141 0.000 1.210 206 W CB 1.170 30.700 29.460 0.118 0.000 1.223 206 W HN 0.556 nan 8.180 nan 0.000 0.511 207 S N 1.199 116.827 115.700 -0.119 0.000 2.672 207 S HA 0.440 4.911 4.470 0.002 0.000 0.271 207 S C -0.425 174.048 174.600 -0.211 0.000 1.171 207 S CA -0.773 57.202 58.200 -0.375 0.000 0.817 207 S CB 0.381 62.963 63.200 -1.029 0.000 1.150 207 S HN 0.338 nan 8.310 nan 0.000 0.478 208 T N 1.492 115.870 114.554 -0.292 0.000 2.916 208 T HA 0.530 4.881 4.350 0.002 0.000 0.303 208 T C -0.153 174.376 174.700 -0.284 0.000 1.025 208 T CA -0.155 61.644 62.100 -0.501 0.000 1.142 208 T CB -0.402 67.984 68.868 -0.804 0.000 0.947 208 T HN 0.452 nan 8.240 nan 0.000 0.544 209 L N 3.532 124.641 121.223 -0.190 0.000 2.341 209 L HA 0.530 4.871 4.340 0.002 0.000 0.267 209 L C -2.478 174.420 176.870 0.046 0.000 1.009 209 L CA -3.117 51.701 54.840 -0.037 0.000 0.819 209 L CB 2.336 44.391 42.059 -0.007 0.000 1.323 209 L HN 0.391 nan 8.230 nan 0.000 0.425 210 P HA 0.110 nan 4.420 nan 0.000 0.266 210 P C 0.330 177.646 177.300 0.027 0.000 1.195 210 P CA 0.501 63.637 63.100 0.060 0.000 0.768 210 P CB 0.601 32.319 31.700 0.029 0.000 0.838 211 G N 2.723 111.522 108.800 -0.002 0.000 2.248 211 G HA2 -0.269 3.692 3.960 0.002 0.000 0.252 211 G HA3 -0.269 3.692 3.960 0.002 0.000 0.252 211 G C 0.407 175.228 174.900 -0.131 0.000 1.085 211 G CA 0.021 45.088 45.100 -0.056 0.000 0.845 211 G HN 0.739 nan 8.290 nan 0.000 0.494 212 N N -1.330 117.164 118.700 -0.342 0.000 2.714 212 N HA -0.192 4.549 4.740 0.002 0.000 0.252 212 N C 0.270 175.606 175.510 -0.290 0.000 1.014 212 N CA 2.207 54.873 53.050 -0.640 0.000 0.735 212 N CB -0.762 37.468 38.487 -0.429 0.000 0.924 212 N HN 0.987 nan 8.380 nan 0.000 0.540 213 K N -0.143 120.179 120.400 -0.131 0.000 2.346 213 K HA 0.602 4.924 4.320 0.002 0.000 0.238 213 K C -1.032 175.458 176.600 -0.184 0.000 1.039 213 K CA -0.631 55.653 56.287 -0.004 0.000 0.861 213 K CB 1.204 33.724 32.500 0.034 0.000 1.278 213 K HN 0.103 nan 8.250 nan 0.000 0.460 214 Y N -1.165 119.275 120.300 0.232 0.000 2.534 214 Y HA 0.623 5.174 4.550 0.002 0.000 0.345 214 Y C 0.156 176.033 175.900 -0.038 0.000 1.031 214 Y CA -0.766 57.471 58.100 0.228 0.000 1.022 214 Y CB 2.844 41.611 38.460 0.511 0.000 1.292 214 Y HN 0.732 nan 8.280 nan 0.000 0.459 215 G N 0.182 108.755 108.800 -0.378 0.000 2.576 215 G HA2 0.646 4.607 3.960 0.002 0.000 0.290 215 G HA3 0.646 4.607 3.960 0.002 0.000 0.290 215 G C -2.025 172.273 174.900 -1.003 0.000 1.442 215 G CA -0.514 43.944 45.100 -1.069 0.000 0.792 215 G HN 0.760 nan 8.290 nan 0.000 0.491 216 A N 0.072 122.177 122.820 -1.191 0.000 2.312 216 A HA 0.920 5.242 4.320 0.002 0.000 0.328 216 A C -0.105 177.272 177.584 -0.346 0.000 1.158 216 A CA -0.491 51.157 52.037 -0.649 0.000 0.821 216 A CB 1.185 19.791 19.000 -0.658 0.000 1.170 216 A HN 0.664 nan 8.150 nan 0.000 0.490 217 K N 0.503 120.731 120.400 -0.287 0.000 2.508 217 K HA 0.665 4.986 4.320 0.002 0.000 0.260 217 K C -1.195 175.321 176.600 -0.141 0.000 0.949 217 K CA -0.590 55.483 56.287 -0.355 0.000 0.834 217 K CB 2.475 34.593 32.500 -0.637 0.000 1.365 217 K HN 0.541 nan 8.250 nan 0.000 0.437 218 S N -0.079 115.535 115.700 -0.143 0.000 2.536 218 S HA 0.919 5.391 4.470 0.002 0.000 0.298 218 S C -0.818 173.620 174.600 -0.270 0.000 1.083 218 S CA -0.591 57.564 58.200 -0.076 0.000 0.995 218 S CB 1.907 65.063 63.200 -0.074 0.000 1.058 218 S HN 0.879 nan 8.310 nan 0.000 0.488 219 G N 1.227 109.952 108.800 -0.125 0.000 2.352 219 G HA2 0.341 4.303 3.960 0.002 0.000 0.305 219 G HA3 0.341 4.303 3.960 0.002 0.000 0.305 219 G C -0.455 174.579 174.900 0.223 0.000 1.537 219 G CA -0.351 44.615 45.100 -0.223 0.000 0.959 219 G HN 0.835 nan 8.290 nan 0.000 0.668 223 A N -0.325 122.651 122.820 0.260 0.000 1.897 223 A HA 0.005 4.327 4.320 0.002 0.000 0.215 223 A C 2.201 179.932 177.584 0.246 0.000 1.181 223 A CA 2.379 54.562 52.037 0.243 0.000 0.620 223 A CB -0.809 18.276 19.000 0.141 0.000 0.821 223 A HN 0.453 nan 8.150 nan 0.000 0.443 224 S N 0.183 115.987 115.700 0.173 0.000 2.380 224 S HA -0.153 4.318 4.470 0.002 0.000 0.229 224 S C 0.082 174.764 174.600 0.137 0.000 1.050 224 S CA 2.093 60.374 58.200 0.135 0.000 1.100 224 S CB -0.865 62.398 63.200 0.105 0.000 0.984 224 S HN 0.547 nan 8.310 nan 0.000 0.434 225 P HA -0.089 nan 4.420 nan 0.000 0.222 225 P C 0.483 177.817 177.300 0.056 0.000 1.147 225 P CA 1.380 64.516 63.100 0.059 0.000 0.790 225 P CB -0.313 31.388 31.700 0.003 0.000 0.780 226 H N -0.576 118.535 119.070 0.067 0.000 2.423 226 H HA -0.048 4.509 4.556 0.002 0.000 0.297 226 H C 2.017 177.382 175.328 0.060 0.000 1.075 226 H CA 1.168 57.255 56.048 0.065 0.000 1.342 226 H CB -0.648 29.154 29.762 0.066 0.000 1.395 226 H HN -0.058 nan 8.280 nan 0.000 0.530 227 V N 0.329 120.359 119.914 0.193 0.000 2.407 227 V HA -0.164 3.957 4.120 0.002 0.000 0.245 227 V C 2.563 178.719 176.094 0.104 0.000 1.041 227 V CA 1.370 63.746 62.300 0.125 0.000 1.040 227 V CB -0.910 30.976 31.823 0.105 0.000 0.671 227 V HN 0.549 nan 8.190 nan 0.000 0.455 228 A N 0.930 123.810 122.820 0.098 0.000 1.883 228 A HA -0.146 4.176 4.320 0.002 0.000 0.217 228 A C 2.422 180.056 177.584 0.084 0.000 1.186 228 A CA 2.174 54.263 52.037 0.086 0.000 0.624 228 A CB -1.342 17.708 19.000 0.082 0.000 0.822 228 A HN 0.525 nan 8.150 nan 0.000 0.444 229 G N -0.644 108.204 108.800 0.080 0.000 2.440 229 G HA2 -0.019 3.943 3.960 0.002 0.000 0.218 229 G HA3 -0.019 3.943 3.960 0.002 0.000 0.218 229 G C 1.761 176.714 174.900 0.089 0.000 1.154 229 G CA 1.580 46.727 45.100 0.078 0.000 0.767 229 G HN 0.843 nan 8.290 nan 0.000 0.552 230 A N 1.186 124.061 122.820 0.093 0.000 1.902 230 A HA 0.268 4.589 4.320 0.002 0.000 0.217 230 A C 2.837 180.467 177.584 0.077 0.000 1.181 230 A CA 2.276 54.362 52.037 0.081 0.000 0.623 230 A CB -0.843 18.209 19.000 0.085 0.000 0.818 230 A HN 0.824 nan 8.150 nan 0.000 0.443 231 A N -0.080 122.791 122.820 0.085 0.000 1.908 231 A HA 0.110 4.431 4.320 0.002 0.000 0.218 231 A C 2.503 180.133 177.584 0.077 0.000 1.181 231 A CA 2.234 54.324 52.037 0.088 0.000 0.627 231 A CB -1.023 18.031 19.000 0.090 0.000 0.818 231 A HN 1.087 nan 8.150 nan 0.000 0.445 232 A N -0.355 122.510 122.820 0.075 0.000 1.902 232 A HA -0.021 4.300 4.320 0.002 0.000 0.217 232 A C 2.171 179.789 177.584 0.058 0.000 1.181 232 A CA 1.470 53.550 52.037 0.071 0.000 0.623 232 A CB -0.576 18.472 19.000 0.080 0.000 0.818 232 A HN 0.479 nan 8.150 nan 0.000 0.443 233 L N -0.685 120.575 121.223 0.062 0.000 2.046 233 L HA -0.180 4.162 4.340 0.002 0.000 0.208 233 L C 2.495 179.339 176.870 -0.044 0.000 1.077 233 L CA 1.263 56.132 54.840 0.049 0.000 0.747 233 L CB -0.541 41.557 42.059 0.065 0.000 0.896 233 L HN 0.370 nan 8.230 nan 0.000 0.432 234 I N -0.251 120.298 120.570 -0.035 0.000 2.127 234 I HA -0.337 3.834 4.170 0.002 0.000 0.241 234 I C 2.444 178.471 176.117 -0.149 0.000 1.075 234 I CA 1.481 62.724 61.300 -0.094 0.000 1.334 234 I CB -0.273 37.750 38.000 0.039 0.000 1.040 234 I HN 0.200 nan 8.210 nan 0.000 0.405 235 L N 0.427 121.624 121.223 -0.044 0.000 2.127 235 L HA -0.220 4.121 4.340 0.002 0.000 0.211 235 L C 2.768 179.601 176.870 -0.061 0.000 1.089 235 L CA 1.649 56.473 54.840 -0.028 0.000 0.757 235 L CB -0.625 41.458 42.059 0.041 0.000 0.899 235 L HN 0.421 nan 8.230 nan 0.000 0.434 236 S N -0.494 115.175 115.700 -0.051 0.000 2.406 236 S HA -0.228 4.244 4.470 0.002 0.000 0.228 236 S C 1.988 176.541 174.600 -0.078 0.000 1.020 236 S CA 1.134 59.332 58.200 -0.002 0.000 0.965 236 S CB -0.112 63.139 63.200 0.086 0.000 0.798 236 S HN 0.405 nan 8.310 nan 0.000 0.488 237 K N 0.560 120.717 120.400 -0.405 0.000 2.098 237 K HA 0.016 4.337 4.320 0.002 0.000 0.203 237 K C 0.122 176.217 176.600 -0.843 0.000 1.051 237 K CA 0.749 56.465 56.287 -0.952 0.000 0.957 237 K CB 0.077 31.631 32.500 -1.578 0.000 0.738 237 K HN 0.486 nan 8.250 nan 0.000 0.447 238 H N 0.645 119.379 119.070 -0.561 0.000 2.541 238 H HA 0.170 4.727 4.556 0.002 0.000 0.246 238 H C -2.194 172.941 175.328 -0.322 0.000 1.341 238 H CA -1.897 53.769 56.048 -0.636 0.000 1.469 238 H CB 1.581 30.313 29.762 -1.716 0.000 1.472 238 H HN 0.215 nan 8.280 nan 0.000 0.503 239 P HA -0.149 nan 4.420 nan 0.000 0.222 239 P C 1.176 178.521 177.300 0.076 0.000 1.147 239 P CA 0.919 64.026 63.100 0.011 0.000 0.790 239 P CB 0.399 32.102 31.700 0.005 0.000 0.780 240 N N -1.616 117.148 118.700 0.107 0.000 2.409 240 N HA -0.111 4.631 4.740 0.002 0.000 0.179 240 N C 0.264 175.938 175.510 0.274 0.000 1.032 240 N CA 0.323 53.472 53.050 0.164 0.000 0.898 240 N CB -0.789 37.797 38.487 0.164 0.000 0.971 240 N HN 0.053 nan 8.380 nan 0.000 0.441 241 W N 3.364 124.688 121.300 0.040 0.000 2.210 241 W HA 0.176 4.838 4.660 0.002 0.000 0.330 241 W C 1.091 177.613 176.519 0.006 0.000 1.334 241 W CA -0.919 56.431 57.345 0.007 0.000 1.227 241 W CB -0.233 29.219 29.460 -0.013 0.000 1.178 241 W HN -0.067 nan 8.180 nan 0.000 0.560 242 T N 0.136 114.784 114.554 0.157 0.000 2.828 242 T HA 0.013 4.364 4.350 0.002 0.000 0.290 242 T C 1.363 176.115 174.700 0.087 0.000 1.019 242 T CA -0.268 61.879 62.100 0.080 0.000 1.031 242 T CB 0.783 69.656 68.868 0.008 0.000 1.001 242 T HN 0.452 nan 8.240 nan 0.000 0.531 243 N N 1.170 119.909 118.700 0.064 0.000 2.205 243 N HA -0.151 4.591 4.740 0.002 0.000 0.186 243 N C 1.513 177.042 175.510 0.032 0.000 1.015 243 N CA 1.833 54.919 53.050 0.060 0.000 0.862 243 N CB -1.620 36.892 38.487 0.043 0.000 0.986 243 N HN 0.667 nan 8.380 nan 0.000 0.429 244 T N 1.089 115.641 114.554 -0.003 0.000 2.788 244 T HA -0.105 4.247 4.350 0.002 0.000 0.268 244 T C 1.870 176.520 174.700 -0.085 0.000 1.044 244 T CA 1.353 63.431 62.100 -0.038 0.000 1.139 244 T CB -0.158 68.680 68.868 -0.049 0.000 0.867 244 T HN 0.396 nan 8.240 nan 0.000 0.454 245 Q N 0.092 119.810 119.800 -0.138 0.000 2.046 245 Q HA -0.047 4.294 4.340 0.002 0.000 0.200 245 Q C 2.563 178.445 176.000 -0.198 0.000 0.975 245 Q CA 1.110 56.713 55.803 -0.334 0.000 0.836 245 Q CB -0.312 28.034 28.738 -0.654 0.000 0.896 245 Q HN 0.311 nan 8.270 nan 0.000 0.428 246 V N 0.986 120.947 119.914 0.078 0.000 2.343 246 V HA -0.289 3.832 4.120 0.002 0.000 0.247 246 V C 2.358 178.517 176.094 0.109 0.000 1.051 246 V CA 1.919 64.363 62.300 0.239 0.000 1.036 246 V CB -0.598 31.363 31.823 0.230 0.000 0.654 246 V HN 0.332 nan 8.190 nan 0.000 0.451 247 R N -0.005 120.525 120.500 0.050 0.000 2.082 247 R HA -0.182 4.159 4.340 0.002 0.000 0.234 247 R C 2.532 178.834 176.300 0.003 0.000 1.136 247 R CA 2.203 58.319 56.100 0.027 0.000 0.935 247 R CB -0.443 29.867 30.300 0.018 0.000 0.842 247 R HN 0.492 nan 8.270 nan 0.000 0.430 248 S N -0.018 115.656 115.700 -0.044 0.000 2.368 248 S HA -0.126 4.345 4.470 0.002 0.000 0.225 248 S C 1.930 176.498 174.600 -0.052 0.000 1.030 248 S CA 1.390 59.552 58.200 -0.064 0.000 0.999 248 S CB -0.226 62.899 63.200 -0.125 0.000 0.844 248 S HN 0.383 nan 8.310 nan 0.000 0.459 249 S N 1.099 116.765 115.700 -0.057 0.000 2.359 249 S HA 0.013 4.484 4.470 0.002 0.000 0.224 249 S C 1.760 176.396 174.600 0.061 0.000 1.035 249 S CA 0.953 59.163 58.200 0.016 0.000 1.018 249 S CB -0.399 62.886 63.200 0.142 0.000 0.876 249 S HN 0.406 nan 8.310 nan 0.000 0.448 250 L N 0.738 122.004 121.223 0.072 0.000 2.093 250 L HA -0.058 4.283 4.340 0.002 0.000 0.208 250 L C 2.541 179.436 176.870 0.041 0.000 1.085 250 L CA 1.321 56.199 54.840 0.064 0.000 0.755 250 L CB -0.412 41.689 42.059 0.070 0.000 0.904 250 L HN 0.385 nan 8.230 nan 0.000 0.435 251 E N -0.359 119.857 120.200 0.027 0.000 2.230 251 E HA -0.097 4.254 4.350 0.002 0.000 0.192 251 E C 1.355 177.963 176.600 0.014 0.000 0.987 251 E CA 0.423 56.834 56.400 0.019 0.000 0.841 251 E CB 0.112 29.818 29.700 0.010 0.000 0.783 251 E HN 0.429 nan 8.360 nan 0.000 0.481 252 N N 0.286 118.989 118.700 0.006 0.000 2.412 252 N HA -0.045 4.697 4.740 0.002 0.000 0.184 252 N C 0.998 176.513 175.510 0.009 0.000 1.101 252 N CA 0.862 53.912 53.050 0.001 0.000 0.881 252 N CB 0.602 39.078 38.487 -0.017 0.000 0.969 252 N HN 0.143 nan 8.380 nan 0.000 0.459 253 T N -2.921 111.645 114.554 0.020 0.000 3.182 253 T HA 0.105 4.456 4.350 0.002 0.000 0.277 253 T C 0.583 175.296 174.700 0.022 0.000 1.013 253 T CA -0.558 61.556 62.100 0.024 0.000 0.900 253 T CB -0.520 68.370 68.868 0.038 0.000 1.098 253 T HN 0.057 nan 8.240 nan 0.000 0.543 254 T N 0.514 115.080 114.554 0.021 0.000 2.900 254 T HA 0.313 4.664 4.350 0.002 0.000 0.307 254 T C 0.149 174.856 174.700 0.011 0.000 1.065 254 T CA -0.273 61.839 62.100 0.020 0.000 1.105 254 T CB 0.666 69.550 68.868 0.027 0.000 0.979 254 T HN 0.133 nan 8.240 nan 0.000 0.544 255 T N 3.688 118.246 114.554 0.007 0.000 2.737 255 T HA 0.210 4.561 4.350 0.002 0.000 0.296 255 T C 0.471 175.163 174.700 -0.014 0.000 0.922 255 T CA -0.518 61.579 62.100 -0.005 0.000 1.079 255 T CB 0.191 69.055 68.868 -0.008 0.000 0.892 255 T HN 0.479 nan 8.240 nan 0.000 0.514 256 K N 4.439 124.825 120.400 -0.023 0.000 2.416 256 K HA 0.270 4.591 4.320 0.002 0.000 0.283 256 K C 0.166 176.706 176.600 -0.100 0.000 1.037 256 K CA -0.080 56.184 56.287 -0.038 0.000 0.995 256 K CB 0.735 33.218 32.500 -0.027 0.000 0.938 256 K HN 0.490 nan 8.250 nan 0.000 0.475 257 L N 1.111 122.233 121.223 -0.168 0.000 2.638 257 L HA 0.368 4.709 4.340 0.002 0.000 0.205 257 L C 1.396 177.972 176.870 -0.489 0.000 1.696 257 L CA -0.453 54.126 54.840 -0.436 0.000 3.037 257 L CB -0.328 41.375 42.059 -0.593 0.000 2.844 257 L HN 0.715 nan 8.230 nan 0.000 0.836 258 G N -1.152 107.158 108.800 -0.817 0.000 2.630 258 G HA2 0.122 4.083 3.960 0.002 0.000 0.223 258 G HA3 0.122 4.083 3.960 0.002 0.000 0.223 258 G C -1.256 173.733 174.900 0.148 0.000 1.434 258 G CA -0.288 44.681 45.100 -0.218 0.000 1.057 258 G HN 0.445 nan 8.290 nan 0.000 0.570 259 D N -1.213 119.376 120.400 0.316 0.000 2.443 259 D HA 0.176 4.818 4.640 0.002 0.000 0.239 259 D C 2.028 178.547 176.300 0.365 0.000 1.136 259 D CA 0.771 54.958 54.000 0.311 0.000 0.879 259 D CB 1.023 42.022 40.800 0.332 0.000 1.195 259 D HN 0.266 nan 8.370 nan 0.000 0.443 260 S N 3.123 118.965 115.700 0.236 0.000 2.420 260 S HA -0.281 4.191 4.470 0.002 0.000 0.237 260 S C 1.911 176.594 174.600 0.138 0.000 1.023 260 S CA 0.665 58.969 58.200 0.175 0.000 0.991 260 S CB -0.579 62.687 63.200 0.109 0.000 0.792 260 S HN 0.646 nan 8.310 nan 0.000 0.488 261 F N 1.075 121.025 119.950 0.000 0.000 2.216 261 F HA 0.011 4.539 4.527 0.002 0.000 0.300 261 F C 1.737 177.289 175.800 -0.413 0.000 1.085 261 F CA 1.284 59.155 58.000 -0.216 0.000 1.326 261 F CB -0.120 38.697 39.000 -0.305 0.000 1.027 261 F HN 0.200 nan 8.300 nan 0.000 0.497 262 Y N -3.535 116.855 120.300 0.148 0.000 2.524 262 Y HA 0.070 4.621 4.550 0.002 0.000 0.270 262 Y C 0.937 176.640 175.900 -0.329 0.000 1.094 262 Y CA 0.513 58.542 58.100 -0.118 0.000 1.276 262 Y CB -0.181 38.207 38.460 -0.120 0.000 1.130 262 Y HN -0.042 nan 8.280 nan 0.000 0.536 263 Y N -0.593 119.785 120.300 0.131 0.000 2.527 263 Y HA 0.417 4.969 4.550 0.002 0.000 0.247 263 Y C 1.559 177.473 175.900 0.024 0.000 1.138 263 Y CA -0.192 57.946 58.100 0.064 0.000 1.228 263 Y CB 0.484 38.989 38.460 0.075 0.000 1.252 263 Y HN 0.118 nan 8.280 nan 0.000 0.531 264 G N 1.131 109.991 108.800 0.100 0.000 2.596 264 G HA2 -0.439 3.523 3.960 0.002 0.000 0.295 264 G HA3 -0.439 3.523 3.960 0.002 0.000 0.295 264 G C 0.948 175.901 174.900 0.088 0.000 1.240 264 G CA 0.713 45.844 45.100 0.052 0.000 0.985 264 G HN 0.272 nan 8.290 nan 0.000 0.555 265 K N 1.675 122.112 120.400 0.063 0.000 2.439 265 K HA 0.435 4.757 4.320 0.002 0.000 0.197 265 K C 1.439 178.075 176.600 0.060 0.000 1.041 265 K CA 1.894 58.212 56.287 0.053 0.000 0.970 265 K CB -0.304 32.217 32.500 0.034 0.000 0.773 265 K HN 1.992 nan 8.250 nan 0.000 0.479 266 G N -0.035 108.821 108.800 0.093 0.000 2.396 266 G HA2 -0.175 3.786 3.960 0.002 0.000 0.254 266 G HA3 -0.175 3.786 3.960 0.002 0.000 0.254 266 G C -1.742 173.206 174.900 0.080 0.000 1.248 266 G CA -0.629 44.526 45.100 0.092 0.000 1.033 266 G HN 0.088 nan 8.290 nan 0.000 0.502 267 L N 1.352 122.609 121.223 0.057 0.000 2.331 267 L HA 0.675 5.017 4.340 0.002 0.000 0.278 267 L C 1.226 178.113 176.870 0.029 0.000 1.106 267 L CA -0.403 54.462 54.840 0.042 0.000 0.824 267 L CB 0.588 42.666 42.059 0.032 0.000 1.142 267 L HN 0.927 nan 8.230 nan 0.000 0.443 268 I N 2.238 122.825 120.570 0.029 0.000 2.775 268 I HA 0.189 4.360 4.170 0.002 0.000 0.290 268 I C -0.103 176.025 176.117 0.019 0.000 1.203 268 I CA 0.413 61.732 61.300 0.030 0.000 1.433 268 I CB 0.183 38.209 38.000 0.043 0.000 1.354 268 I HN 0.736 nan 8.210 nan 0.000 0.579 269 N N 5.577 124.290 118.700 0.022 0.000 2.576 269 N HA 0.162 4.903 4.740 0.002 0.000 0.269 269 N C -0.019 175.504 175.510 0.021 0.000 1.058 269 N CA -0.624 52.433 53.050 0.012 0.000 0.860 269 N CB 1.847 40.340 38.487 0.009 0.000 1.249 269 N HN 0.671 nan 8.380 nan 0.000 0.525 270 V N 3.298 123.220 119.914 0.013 0.000 2.548 270 V HA -0.063 4.058 4.120 0.002 0.000 0.249 270 V C 2.055 178.154 176.094 0.008 0.000 1.055 270 V CA 1.885 64.196 62.300 0.018 0.000 1.065 270 V CB -0.268 31.562 31.823 0.012 0.000 0.681 270 V HN 0.747 nan 8.190 nan 0.000 0.462 271 E N -0.082 120.116 120.200 -0.004 0.000 2.051 271 E HA -0.212 4.139 4.350 0.002 0.000 0.192 271 E C 2.155 178.767 176.600 0.020 0.000 0.991 271 E CA 1.525 57.924 56.400 -0.001 0.000 0.799 271 E CB -0.205 29.488 29.700 -0.011 0.000 0.748 271 E HN 0.659 nan 8.360 nan 0.000 0.449 272 A N 1.122 123.957 122.820 0.025 0.000 1.897 272 A HA -0.008 4.313 4.320 0.002 0.000 0.215 272 A C 2.361 179.985 177.584 0.065 0.000 1.181 272 A CA 1.612 53.673 52.037 0.039 0.000 0.620 272 A CB -0.617 18.401 19.000 0.030 0.000 0.821 272 A HN 0.378 nan 8.150 nan 0.000 0.443 273 A N -0.329 122.535 122.820 0.073 0.000 2.015 273 A HA 0.240 4.562 4.320 0.002 0.000 0.219 273 A C 2.260 179.952 177.584 0.180 0.000 1.163 273 A CA 1.721 53.831 52.037 0.121 0.000 0.646 273 A CB -0.682 18.385 19.000 0.111 0.000 0.806 273 A HN 1.032 nan 8.150 nan 0.000 0.448 274 A N -1.732 121.146 122.820 0.097 0.000 2.208 274 A HA 0.305 4.626 4.320 0.002 0.000 0.209 274 A C 0.853 178.528 177.584 0.151 0.000 1.161 274 A CA 0.777 52.847 52.037 0.055 0.000 0.782 274 A CB -0.293 18.662 19.000 -0.076 0.000 0.816 274 A HN 0.619 nan 8.150 nan 0.000 0.477 275 Q N 0.000 119.895 119.800 0.158 0.000 2.315 275 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 275 Q CA 0.000 55.907 55.803 0.173 0.000 1.022 275 Q CB 0.000 28.881 28.738 0.239 0.000 1.108 275 Q HN 0.000 nan 8.270 nan 0.000 0.481