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 3noq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAVQIGFLLF PEVQQLDLTG PHDVLASLPD VQVHLIWKEP GPVVASSGLV DATA SEQUENCE LQATTSFADC PPLDVICIPG GTGVGALMED PQALAFIRQQ AARARYVTSV DATA SEQUENCE STGSLVLGAA GLLQGKRATT HWAYHELLAP LGAIPVHERV VRDGNLLTGG DATA SEQUENCE GITAGIDFAL TLAAELFDAA TAQRVQLQLE YAPAPPFNAG SPDTAPASVV DATA SEQUENCE QQARQRAADS LHKRREITLR AAARLAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 A N 1.758 124.614 122.820 0.060 0.000 2.466 2 A HA 0.449 4.767 4.320 -0.003 0.000 0.238 2 A C 0.566 178.197 177.584 0.078 0.000 1.074 2 A CA -0.081 52.002 52.037 0.077 0.000 0.774 2 A CB 0.232 19.278 19.000 0.078 0.000 1.015 2 A HN 0.119 nan 8.150 nan 0.000 0.498 3 V N 3.690 123.659 119.914 0.092 0.000 2.485 3 V HA 0.046 4.165 4.120 -0.003 0.000 0.287 3 V C 0.241 176.393 176.094 0.097 0.000 1.022 3 V CA 0.103 62.449 62.300 0.077 0.000 1.067 3 V CB 0.369 32.237 31.823 0.076 0.000 0.967 3 V HN 0.824 nan 8.190 nan 0.000 0.479 4 Q N 5.447 125.311 119.800 0.106 0.000 2.322 4 Q HA 0.527 4.865 4.340 -0.003 0.000 0.256 4 Q C -0.596 175.493 176.000 0.147 0.000 0.960 4 Q CA -0.004 55.901 55.803 0.170 0.000 0.934 4 Q CB 1.952 30.796 28.738 0.176 0.000 1.200 4 Q HN 0.645 nan 8.270 nan 0.000 0.435 5 I N 1.106 121.770 120.570 0.157 0.000 2.389 5 I HA 0.497 4.666 4.170 -0.003 0.000 0.288 5 I C 0.256 176.451 176.117 0.129 0.000 0.999 5 I CA -0.837 60.502 61.300 0.064 0.000 1.129 5 I CB 2.219 40.214 38.000 -0.008 0.000 1.288 5 I HN 0.495 nan 8.210 nan 0.000 0.444 6 G N 5.778 114.608 108.800 0.051 0.000 2.544 6 G HA2 0.692 4.650 3.960 -0.003 0.000 0.313 6 G HA3 0.692 4.650 3.960 -0.003 0.000 0.313 6 G C -1.292 173.605 174.900 -0.005 0.000 1.316 6 G CA -0.304 44.896 45.100 0.166 0.000 0.944 6 G HN 0.304 nan 8.290 nan 0.000 0.489 7 F N 1.176 121.278 119.950 0.254 0.000 2.421 7 F HA 0.411 4.936 4.527 -0.005 0.000 0.337 7 F C 0.300 176.259 175.800 0.266 0.000 1.105 7 F CA -0.882 57.256 58.000 0.229 0.000 1.049 7 F CB 2.207 41.324 39.000 0.196 0.000 1.139 7 F HN 0.279 nan 8.300 nan 0.000 0.479 8 L N 4.998 126.494 121.223 0.456 0.000 2.361 8 L HA 0.349 4.687 4.340 -0.003 0.000 0.278 8 L C -0.876 176.232 176.870 0.396 0.000 1.113 8 L CA -0.266 54.869 54.840 0.492 0.000 0.849 8 L CB 0.391 42.764 42.059 0.524 0.000 1.155 8 L HN 0.528 nan 8.230 nan 0.000 0.452 9 L N 7.727 129.126 121.223 0.293 0.000 2.295 9 L HA 0.601 4.940 4.340 -0.003 0.000 0.281 9 L C -1.006 175.687 176.870 -0.294 0.000 1.018 9 L CA -0.201 54.612 54.840 -0.045 0.000 0.841 9 L CB 0.431 42.488 42.059 -0.003 0.000 1.218 9 L HN 0.484 nan 8.230 nan 0.000 0.424 10 F N 3.451 123.084 119.950 -0.528 0.000 2.593 10 F HA 0.894 5.419 4.527 -0.003 0.000 0.320 10 F C -2.598 172.789 175.800 -0.688 0.000 1.060 10 F CA -3.231 54.109 58.000 -1.100 0.000 0.940 10 F CB 0.179 38.644 39.000 -0.893 0.000 1.268 10 F HN 0.258 nan 8.300 nan 0.000 0.475 11 P HA 0.041 nan 4.420 nan 0.000 0.264 11 P C -0.374 176.883 177.300 -0.072 0.000 1.183 11 P CA 0.764 63.729 63.100 -0.224 0.000 0.763 11 P CB 0.318 31.945 31.700 -0.122 0.000 0.807 12 E N -1.324 118.804 120.200 -0.121 0.000 2.868 12 E HA -0.168 4.180 4.350 -0.003 0.000 0.278 12 E C 0.128 176.664 176.600 -0.106 0.000 1.009 12 E CA 0.345 56.702 56.400 -0.071 0.000 0.856 12 E CB -1.526 28.173 29.700 -0.002 0.000 1.428 12 E HN 0.322 nan 8.360 nan 0.000 0.423 13 V N 0.997 120.668 119.914 -0.404 0.000 2.872 13 V HA -0.025 4.093 4.120 -0.003 0.000 0.307 13 V C 0.709 176.627 176.094 -0.292 0.000 1.072 13 V CA 0.653 62.572 62.300 -0.634 0.000 1.148 13 V CB 1.306 32.505 31.823 -1.041 0.000 0.954 13 V HN 0.281 nan 8.190 nan 0.000 0.490 14 Q N 3.582 123.261 119.800 -0.202 0.000 2.369 14 Q HA 0.200 4.538 4.340 -0.003 0.000 0.247 14 Q C 0.881 176.793 176.000 -0.146 0.000 1.083 14 Q CA 0.320 56.049 55.803 -0.123 0.000 0.905 14 Q CB 1.274 29.975 28.738 -0.062 0.000 1.305 14 Q HN 0.890 nan 8.270 nan 0.000 0.465 15 Q N 3.402 123.114 119.800 -0.147 0.000 2.124 15 Q HA -0.188 4.150 4.340 -0.003 0.000 0.202 15 Q C 1.100 177.021 176.000 -0.132 0.000 0.977 15 Q CA 1.547 57.249 55.803 -0.167 0.000 0.850 15 Q CB -0.438 28.207 28.738 -0.155 0.000 0.901 15 Q HN 0.654 nan 8.270 nan 0.000 0.429 16 L N 1.069 122.242 121.223 -0.082 0.000 2.275 16 L HA -0.097 4.242 4.340 -0.003 0.000 0.215 16 L C 0.864 177.709 176.870 -0.043 0.000 1.119 16 L CA 1.788 56.595 54.840 -0.055 0.000 0.790 16 L CB -0.634 41.415 42.059 -0.016 0.000 0.919 16 L HN 0.135 nan 8.230 nan 0.000 0.443 17 D N -0.655 119.722 120.400 -0.038 0.000 2.182 17 D HA -0.218 4.420 4.640 -0.003 0.000 0.201 17 D C 2.147 178.435 176.300 -0.019 0.000 0.986 17 D CA 1.528 55.521 54.000 -0.011 0.000 0.847 17 D CB 0.001 40.797 40.800 -0.007 0.000 0.942 17 D HN 0.440 nan 8.370 nan 0.000 0.467 18 L N 0.056 121.211 121.223 -0.114 0.000 2.189 18 L HA -0.046 4.292 4.340 -0.003 0.000 0.199 18 L C 2.276 178.939 176.870 -0.345 0.000 1.074 18 L CA 1.285 55.960 54.840 -0.274 0.000 0.783 18 L CB -0.441 41.434 42.059 -0.306 0.000 0.955 18 L HN 0.054 nan 8.230 nan 0.000 0.460 19 T N -3.148 111.266 114.554 -0.232 0.000 2.951 19 T HA -0.017 4.332 4.350 -0.003 0.000 0.268 19 T C 1.822 176.466 174.700 -0.093 0.000 1.073 19 T CA 0.711 62.693 62.100 -0.197 0.000 1.134 19 T CB -0.889 67.875 68.868 -0.174 0.000 0.884 19 T HN 0.415 nan 8.240 nan 0.000 0.479 20 G N 2.792 111.557 108.800 -0.059 0.000 2.484 20 G HA2 -0.065 3.894 3.960 -0.003 0.000 0.215 20 G HA3 -0.065 3.894 3.960 -0.003 0.000 0.215 20 G C -0.509 174.404 174.900 0.022 0.000 1.219 20 G CA 0.739 45.826 45.100 -0.021 0.000 0.791 20 G HN 0.446 nan 8.290 nan 0.000 0.550 21 P HA -0.140 nan 4.420 nan 0.000 0.216 21 P C 1.618 179.045 177.300 0.212 0.000 1.150 21 P CA 1.272 64.513 63.100 0.236 0.000 0.837 21 P CB -0.163 31.834 31.700 0.495 0.000 0.786 22 H N -0.092 118.913 119.070 -0.108 0.000 2.321 22 H HA -0.143 4.411 4.556 -0.003 0.000 0.300 22 H C 1.452 176.771 175.328 -0.016 0.000 1.087 22 H CA 1.865 57.838 56.048 -0.124 0.000 1.319 22 H CB -0.554 28.970 29.762 -0.397 0.000 1.379 22 H HN -0.018 nan 8.280 nan 0.000 0.501 23 D N -0.213 120.267 120.400 0.133 0.000 2.224 23 D HA -0.088 4.551 4.640 -0.003 0.000 0.205 23 D C 2.485 178.795 176.300 0.017 0.000 0.965 23 D CA 0.535 54.584 54.000 0.082 0.000 0.852 23 D CB 0.096 40.922 40.800 0.043 0.000 0.947 23 D HN 0.188 nan 8.370 nan 0.000 0.494 24 V N 0.502 120.423 119.914 0.010 0.000 2.237 24 V HA -0.212 3.906 4.120 -0.003 0.000 0.245 24 V C 2.597 178.679 176.094 -0.020 0.000 1.046 24 V CA 1.245 63.536 62.300 -0.015 0.000 1.007 24 V CB -0.434 31.378 31.823 -0.019 0.000 0.638 24 V HN 0.224 nan 8.190 nan 0.000 0.445 25 L N 0.099 121.328 121.223 0.009 0.000 2.156 25 L HA -0.017 4.322 4.340 -0.003 0.000 0.208 25 L C 2.566 179.403 176.870 -0.054 0.000 1.095 25 L CA 1.205 56.044 54.840 -0.002 0.000 0.770 25 L CB -0.716 41.384 42.059 0.068 0.000 0.914 25 L HN 0.344 nan 8.230 nan 0.000 0.439 26 A N -0.833 121.924 122.820 -0.106 0.000 2.172 26 A HA -0.101 4.217 4.320 -0.003 0.000 0.216 26 A C 2.340 179.880 177.584 -0.073 0.000 1.154 26 A CA 1.337 53.302 52.037 -0.120 0.000 0.701 26 A CB -0.356 18.549 19.000 -0.158 0.000 0.789 26 A HN 0.346 nan 8.150 nan 0.000 0.465 27 S N -0.474 115.184 115.700 -0.070 0.000 2.522 27 S HA 0.197 4.665 4.470 -0.003 0.000 0.227 27 S C 0.608 175.128 174.600 -0.134 0.000 0.986 27 S CA -0.009 58.144 58.200 -0.079 0.000 0.929 27 S CB -0.304 62.857 63.200 -0.065 0.000 0.769 27 S HN 0.496 nan 8.310 nan 0.000 0.529 28 L N 2.913 124.031 121.223 -0.175 0.000 2.418 28 L HA 0.322 4.661 4.340 -0.003 0.000 0.265 28 L C -2.141 174.541 176.870 -0.314 0.000 1.143 28 L CA -2.247 52.384 54.840 -0.348 0.000 0.809 28 L CB 0.178 42.001 42.059 -0.393 0.000 1.124 28 L HN -0.036 nan 8.230 nan 0.000 0.456 29 P HA 0.057 nan 4.420 nan 0.000 0.275 29 P C -0.880 176.392 177.300 -0.046 0.000 1.228 29 P CA -0.074 62.901 63.100 -0.208 0.000 0.786 29 P CB 0.620 32.202 31.700 -0.197 0.000 0.927 30 D N -1.164 119.257 120.400 0.034 0.000 2.723 30 D HA -0.107 4.531 4.640 -0.003 0.000 0.236 30 D C -0.577 175.818 176.300 0.157 0.000 1.138 30 D CA 0.750 54.817 54.000 0.111 0.000 0.676 30 D CB -1.687 39.214 40.800 0.168 0.000 1.069 30 D HN 0.111 nan 8.370 nan 0.000 0.430 31 V N 0.733 120.704 119.914 0.095 0.000 2.588 31 V HA 0.296 4.414 4.120 -0.003 0.000 0.304 31 V C 0.161 176.267 176.094 0.020 0.000 1.042 31 V CA -0.690 61.661 62.300 0.086 0.000 0.877 31 V CB 2.328 34.198 31.823 0.078 0.000 0.996 31 V HN -0.010 nan 8.190 nan 0.000 0.425 32 Q N 3.389 123.196 119.800 0.010 0.000 2.331 32 Q HA 0.701 5.039 4.340 -0.003 0.000 0.267 32 Q C -1.353 174.535 176.000 -0.187 0.000 1.006 32 Q CA -0.666 55.090 55.803 -0.078 0.000 0.818 32 Q CB 2.841 31.562 28.738 -0.029 0.000 1.276 32 Q HN 0.549 nan 8.270 nan 0.000 0.450 33 V N 2.979 122.737 119.914 -0.260 0.000 2.495 33 V HA 0.373 4.491 4.120 -0.003 0.000 0.298 33 V C -0.447 175.511 176.094 -0.228 0.000 1.031 33 V CA -0.841 61.363 62.300 -0.160 0.000 0.871 33 V CB 1.469 33.218 31.823 -0.123 0.000 0.988 33 V HN 0.737 nan 8.190 nan 0.000 0.432 34 H N 4.540 123.753 119.070 0.239 0.000 2.492 34 H HA 0.618 5.172 4.556 -0.002 0.000 0.345 34 H C -1.246 174.281 175.328 0.331 0.000 1.136 34 H CA -0.742 55.454 56.048 0.246 0.000 1.202 34 H CB 2.480 32.363 29.762 0.203 0.000 1.524 34 H HN 0.349 nan 8.280 nan 0.000 0.506 35 L N 3.829 125.282 121.223 0.384 0.000 2.316 35 L HA 0.360 4.699 4.340 -0.003 0.000 0.280 35 L C -0.137 176.917 176.870 0.306 0.000 1.006 35 L CA -0.019 55.019 54.840 0.329 0.000 0.836 35 L CB 0.935 43.108 42.059 0.190 0.000 1.221 35 L HN 0.415 nan 8.230 nan 0.000 0.418 36 I N 3.063 123.847 120.570 0.356 0.000 2.378 36 I HA 0.445 4.613 4.170 -0.003 0.000 0.291 36 I C -0.497 175.898 176.117 0.463 0.000 0.992 36 I CA -0.302 61.209 61.300 0.352 0.000 1.154 36 I CB 1.499 39.725 38.000 0.376 0.000 1.315 36 I HN 0.635 nan 8.210 nan 0.000 0.448 37 W N 5.216 126.533 121.300 0.028 0.000 3.179 37 W HA 0.308 4.966 4.660 -0.003 0.000 0.372 37 W C 0.140 176.337 176.519 -0.537 0.000 1.137 37 W CA -0.682 56.599 57.345 -0.108 0.000 1.100 37 W CB 1.596 31.030 29.460 -0.043 0.000 1.503 37 W HN 0.361 nan 8.180 nan 0.000 0.601 38 K N 0.356 119.740 120.400 -1.694 0.000 2.211 38 K HA -0.068 4.250 4.320 -0.003 0.000 0.203 38 K C -0.091 176.056 176.600 -0.755 0.000 1.050 38 K CA 1.269 56.604 56.287 -1.588 0.000 0.945 38 K CB 0.134 31.713 32.500 -1.536 0.000 0.732 38 K HN 0.224 nan 8.250 nan 0.000 0.451 39 E N -0.204 119.742 120.200 -0.423 0.000 2.383 39 E HA 0.247 4.595 4.350 -0.003 0.000 0.275 39 E C -2.757 173.822 176.600 -0.035 0.000 0.918 39 E CA -2.393 53.899 56.400 -0.180 0.000 0.764 39 E CB 2.264 31.890 29.700 -0.124 0.000 1.252 39 E HN -0.134 nan 8.360 nan 0.000 0.449 40 P HA 0.281 nan 4.420 nan 0.000 0.272 40 P C 0.050 177.377 177.300 0.045 0.000 1.230 40 P CA 0.267 63.393 63.100 0.043 0.000 0.788 40 P CB 0.809 32.531 31.700 0.037 0.000 0.949 41 G N 0.843 109.675 108.800 0.053 0.000 2.343 41 G HA2 0.039 3.998 3.960 -0.003 0.000 0.465 41 G HA3 0.039 3.998 3.960 -0.003 0.000 0.465 41 G C -3.344 171.577 174.900 0.035 0.000 1.282 41 G CA -0.920 44.203 45.100 0.038 0.000 0.996 41 G HN 0.477 nan 8.290 nan 0.000 0.521 42 P HA 0.474 nan 4.420 nan 0.000 0.271 42 P C -0.447 176.843 177.300 -0.017 0.000 1.216 42 P CA -0.025 63.070 63.100 -0.008 0.000 0.771 42 P CB 1.511 33.203 31.700 -0.013 0.000 0.864 43 V N 4.087 123.964 119.914 -0.062 0.000 2.577 43 V HA 0.210 4.329 4.120 -0.003 0.000 0.303 43 V C 0.132 176.141 176.094 -0.141 0.000 1.042 43 V CA -0.818 61.406 62.300 -0.126 0.000 0.872 43 V CB 2.371 34.068 31.823 -0.210 0.000 0.998 43 V HN 0.237 nan 8.190 nan 0.000 0.423 44 V N 4.125 123.959 119.914 -0.133 0.000 2.407 44 V HA 0.707 4.825 4.120 -0.003 0.000 0.278 44 V C 0.790 176.794 176.094 -0.150 0.000 1.037 44 V CA -0.300 61.929 62.300 -0.117 0.000 0.900 44 V CB 1.379 33.155 31.823 -0.078 0.000 0.983 44 V HN 1.028 nan 8.190 nan 0.000 0.459 45 A N 3.839 126.567 122.820 -0.154 0.000 2.327 45 A HA 0.420 4.738 4.320 -0.003 0.000 0.255 45 A C 1.643 179.156 177.584 -0.119 0.000 1.099 45 A CA 0.348 52.283 52.037 -0.170 0.000 0.801 45 A CB 0.237 19.137 19.000 -0.167 0.000 1.062 45 A HN 1.197 nan 8.150 nan 0.000 0.496 46 S N -0.128 115.504 115.700 -0.112 0.000 2.419 46 S HA -0.176 4.292 4.470 -0.003 0.000 0.235 46 S C 1.641 176.207 174.600 -0.056 0.000 1.019 46 S CA 1.721 59.878 58.200 -0.073 0.000 0.982 46 S CB -0.795 62.367 63.200 -0.064 0.000 0.789 46 S HN 1.464 nan 8.310 nan 0.000 0.490 47 S N 0.226 115.889 115.700 -0.061 0.000 2.562 47 S HA 0.428 4.897 4.470 -0.003 0.000 0.221 47 S C 1.700 176.273 174.600 -0.044 0.000 0.975 47 S CA 0.567 58.740 58.200 -0.045 0.000 0.918 47 S CB -0.579 62.595 63.200 -0.045 0.000 0.772 47 S HN 1.485 nan 8.310 nan 0.000 0.531 48 G N 0.438 109.206 108.800 -0.054 0.000 2.195 48 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.246 48 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.246 48 G C -0.072 174.795 174.900 -0.056 0.000 0.984 48 G CA 0.070 45.141 45.100 -0.050 0.000 0.633 48 G HN 0.657 nan 8.290 nan 0.000 0.525 49 L N 1.884 123.068 121.223 -0.065 0.000 2.499 49 L HA 0.520 4.858 4.340 -0.003 0.000 0.273 49 L C 0.633 177.452 176.870 -0.085 0.000 1.195 49 L CA 0.052 54.849 54.840 -0.072 0.000 0.882 49 L CB 1.092 43.103 42.059 -0.080 0.000 1.133 49 L HN 0.132 nan 8.230 nan 0.000 0.483 50 V N 6.888 126.757 119.914 -0.076 0.000 2.407 50 V HA 0.376 4.495 4.120 -0.003 0.000 0.278 50 V C 0.417 176.457 176.094 -0.090 0.000 1.037 50 V CA -0.502 61.750 62.300 -0.079 0.000 0.900 50 V CB 1.094 32.882 31.823 -0.057 0.000 0.983 50 V HN 0.644 nan 8.190 nan 0.000 0.459 51 L N 3.506 124.664 121.223 -0.107 0.000 2.298 51 L HA 0.708 5.046 4.340 -0.003 0.000 0.268 51 L C -0.477 176.344 176.870 -0.081 0.000 1.010 51 L CA -0.858 53.914 54.840 -0.114 0.000 0.812 51 L CB 1.820 43.785 42.059 -0.156 0.000 1.331 51 L HN 0.553 nan 8.230 nan 0.000 0.450 52 Q N 0.879 120.639 119.800 -0.065 0.000 2.290 52 Q HA 0.567 4.905 4.340 -0.003 0.000 0.269 52 Q C -0.993 175.015 176.000 0.012 0.000 1.016 52 Q CA -0.370 55.420 55.803 -0.022 0.000 0.754 52 Q CB 1.990 30.718 28.738 -0.016 0.000 1.247 52 Q HN 0.638 nan 8.270 nan 0.000 0.451 53 A N 2.460 125.309 122.820 0.048 0.000 2.450 53 A HA 0.341 4.660 4.320 -0.003 0.000 0.255 53 A C 0.956 178.602 177.584 0.104 0.000 1.096 53 A CA 0.441 52.543 52.037 0.108 0.000 0.778 53 A CB 0.180 19.283 19.000 0.172 0.000 1.031 53 A HN 0.948 nan 8.150 nan 0.000 0.494 54 T N -0.837 113.800 114.554 0.137 0.000 3.057 54 T HA 0.275 4.623 4.350 -0.003 0.000 0.254 54 T C 0.622 175.407 174.700 0.142 0.000 1.094 54 T CA 0.918 63.101 62.100 0.137 0.000 1.088 54 T CB -0.053 68.918 68.868 0.173 0.000 0.934 54 T HN 0.868 nan 8.240 nan 0.000 0.497 55 T N 1.413 116.054 114.554 0.146 0.000 2.932 55 T HA 0.522 4.871 4.350 -0.003 0.000 0.318 55 T C -0.578 174.162 174.700 0.067 0.000 1.265 55 T CA -0.365 61.801 62.100 0.111 0.000 1.036 55 T CB 1.778 70.727 68.868 0.134 0.000 1.209 55 T HN 0.437 nan 8.240 nan 0.000 0.484 56 S N 3.098 118.800 115.700 0.003 0.000 2.608 56 S HA 0.371 4.839 4.470 -0.003 0.000 0.261 56 S C 1.281 175.877 174.600 -0.006 0.000 1.314 56 S CA -0.519 57.621 58.200 -0.099 0.000 0.992 56 S CB 0.028 63.158 63.200 -0.117 0.000 0.935 56 S HN 0.516 nan 8.310 nan 0.000 0.564 57 F N 0.947 120.708 119.950 -0.316 0.000 2.091 57 F HA -0.088 4.437 4.527 -0.003 0.000 0.299 57 F C 2.883 178.699 175.800 0.027 0.000 1.103 57 F CA 0.931 58.690 58.000 -0.402 0.000 1.228 57 F CB -1.849 36.801 39.000 -0.583 0.000 0.984 57 F HN 0.767 nan 8.300 nan 0.000 0.477 58 A N -0.234 122.694 122.820 0.181 0.000 1.902 58 A HA -0.174 4.144 4.320 -0.003 0.000 0.217 58 A C 1.830 179.476 177.584 0.103 0.000 1.181 58 A CA 1.987 54.105 52.037 0.135 0.000 0.623 58 A CB -0.725 18.314 19.000 0.065 0.000 0.818 58 A HN 0.287 nan 8.150 nan 0.000 0.443 59 D N -1.184 119.262 120.400 0.076 0.000 2.349 59 D HA 0.050 4.689 4.640 -0.003 0.000 0.215 59 D C 0.460 176.784 176.300 0.040 0.000 1.016 59 D CA 0.049 54.080 54.000 0.051 0.000 0.870 59 D CB -0.571 40.253 40.800 0.040 0.000 0.917 59 D HN 0.338 nan 8.370 nan 0.000 0.524 60 C N 2.629 121.976 119.300 0.078 0.000 2.648 60 C HA 0.177 4.635 4.460 -0.003 0.000 0.415 60 C C -1.927 173.039 174.990 -0.041 0.000 1.366 60 C CA -1.392 57.632 59.018 0.010 0.000 1.756 60 C CB -0.088 27.773 27.740 0.200 0.000 2.549 60 C HN 0.072 nan 8.230 nan 0.000 0.597 61 P HA 0.168 nan 4.420 nan 0.000 0.270 61 P C -2.493 174.771 177.300 -0.061 0.000 1.227 61 P CA -0.654 62.389 63.100 -0.095 0.000 0.788 61 P CB -0.115 31.519 31.700 -0.109 0.000 0.926 62 P HA 0.053 nan 4.420 nan 0.000 0.267 62 P C -0.660 176.625 177.300 -0.025 0.000 1.209 62 P CA 0.697 63.773 63.100 -0.039 0.000 0.763 62 P CB 0.292 31.974 31.700 -0.030 0.000 0.816 63 L N 3.510 124.712 121.223 -0.036 0.000 2.312 63 L HA 0.233 4.571 4.340 -0.003 0.000 0.281 63 L C 1.503 178.375 176.870 0.002 0.000 1.070 63 L CA -0.412 54.428 54.840 0.001 0.000 0.805 63 L CB 0.802 42.859 42.059 -0.002 0.000 1.174 63 L HN 0.283 nan 8.230 nan 0.000 0.434 64 D N 1.287 121.708 120.400 0.036 0.000 2.249 64 D HA 0.026 4.664 4.640 -0.003 0.000 0.205 64 D C 0.105 176.463 176.300 0.096 0.000 0.962 64 D CA 1.147 55.176 54.000 0.049 0.000 0.860 64 D CB 0.736 41.574 40.800 0.062 0.000 0.955 64 D HN 0.148 nan 8.370 nan 0.000 0.505 65 V N 1.564 121.524 119.914 0.076 0.000 2.623 65 V HA 0.305 4.423 4.120 -0.003 0.000 0.304 65 V C -0.749 175.349 176.094 0.008 0.000 1.054 65 V CA -0.970 61.375 62.300 0.076 0.000 0.882 65 V CB 2.673 34.520 31.823 0.040 0.000 1.002 65 V HN -0.132 nan 8.190 nan 0.000 0.424 66 I N 4.724 125.298 120.570 0.007 0.000 2.378 66 I HA 0.710 4.878 4.170 -0.003 0.000 0.291 66 I C -0.626 175.480 176.117 -0.019 0.000 0.992 66 I CA -0.125 61.165 61.300 -0.016 0.000 1.154 66 I CB 1.236 39.222 38.000 -0.023 0.000 1.315 66 I HN 0.796 nan 8.210 nan 0.000 0.448 67 C N 8.706 127.957 119.300 -0.081 0.000 2.364 67 C HA 0.633 5.092 4.460 -0.003 0.000 0.324 67 C C -0.812 174.234 174.990 0.094 0.000 1.234 67 C CA -0.733 58.250 59.018 -0.058 0.000 1.417 67 C CB 0.290 27.865 27.740 -0.275 0.000 2.101 67 C HN 0.573 nan 8.230 nan 0.000 0.466 68 I N 8.845 129.478 120.570 0.105 0.000 2.307 68 I HA 0.385 4.553 4.170 -0.003 0.000 0.289 68 I C -1.793 174.434 176.117 0.182 0.000 1.021 68 I CA -2.675 58.737 61.300 0.187 0.000 1.224 68 I CB 0.944 39.017 38.000 0.123 0.000 1.376 68 I HN 0.488 nan 8.210 nan 0.000 0.470 69 P HA 0.273 nan 4.420 nan 0.000 0.277 69 P C 0.128 177.585 177.300 0.261 0.000 1.271 69 P CA -0.044 63.162 63.100 0.176 0.000 0.795 69 P CB 1.449 33.195 31.700 0.076 0.000 1.101 70 G N -1.752 107.138 108.800 0.149 0.000 2.702 70 G HA2 0.694 4.652 3.960 -0.003 0.000 0.254 70 G HA3 0.694 4.652 3.960 -0.003 0.000 0.254 70 G C -0.242 174.753 174.900 0.158 0.000 1.380 70 G CA -0.588 44.605 45.100 0.156 0.000 1.042 70 G HN 0.833 nan 8.290 nan 0.000 0.557 71 G N -3.198 105.632 108.800 0.049 0.000 2.339 71 G HA2 0.302 4.261 3.960 -0.003 0.000 0.381 71 G HA3 0.302 4.261 3.960 -0.003 0.000 0.381 71 G C 0.576 175.465 174.900 -0.017 0.000 1.400 71 G CA 0.444 45.553 45.100 0.013 0.000 1.002 71 G HN 0.820 nan 8.290 nan 0.000 0.633 72 T N 0.479 115.012 114.554 -0.035 0.000 2.721 72 T HA -0.115 4.233 4.350 -0.003 0.000 0.268 72 T C 2.509 177.209 174.700 0.000 0.000 1.038 72 T CA 2.849 64.925 62.100 -0.039 0.000 1.145 72 T CB -0.557 68.296 68.868 -0.025 0.000 0.858 72 T HN 1.462 nan 8.240 nan 0.000 0.459 73 G N 0.409 109.274 108.800 0.108 0.000 2.625 73 G HA2 -0.053 3.906 3.960 -0.003 0.000 0.214 73 G HA3 -0.053 3.906 3.960 -0.003 0.000 0.214 73 G C 1.576 176.441 174.900 -0.058 0.000 1.132 73 G CA 0.260 45.442 45.100 0.136 0.000 0.782 73 G HN 0.434 nan 8.290 nan 0.000 0.538 74 V N 1.423 121.283 119.914 -0.090 0.000 2.392 74 V HA -0.128 3.990 4.120 -0.003 0.000 0.249 74 V C 3.096 179.076 176.094 -0.191 0.000 1.059 74 V CA 2.107 64.259 62.300 -0.247 0.000 1.051 74 V CB -0.813 30.900 31.823 -0.184 0.000 0.658 74 V HN 0.428 nan 8.190 nan 0.000 0.455 75 G N -0.526 108.198 108.800 -0.127 0.000 2.440 75 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.218 75 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.218 75 G C 1.778 176.637 174.900 -0.069 0.000 1.154 75 G CA 1.083 46.131 45.100 -0.087 0.000 0.767 75 G HN 0.617 nan 8.290 nan 0.000 0.552 76 A N 0.639 123.424 122.820 -0.060 0.000 1.877 76 A HA 0.077 4.395 4.320 -0.003 0.000 0.216 76 A C 2.438 179.999 177.584 -0.038 0.000 1.186 76 A CA 1.321 53.341 52.037 -0.029 0.000 0.620 76 A CB -0.449 18.552 19.000 0.002 0.000 0.822 76 A HN 0.354 nan 8.150 nan 0.000 0.443 77 L N -1.163 119.992 121.223 -0.113 0.000 2.131 77 L HA -0.190 4.148 4.340 -0.003 0.000 0.210 77 L C 2.677 179.504 176.870 -0.071 0.000 1.092 77 L CA 1.319 56.093 54.840 -0.108 0.000 0.759 77 L CB -0.490 41.386 42.059 -0.305 0.000 0.903 77 L HN 0.427 nan 8.230 nan 0.000 0.435 78 M N -0.812 118.735 119.600 -0.088 0.000 2.539 78 M HA -0.150 4.328 4.480 -0.003 0.000 0.261 78 M C 0.676 176.956 176.300 -0.033 0.000 1.069 78 M CA 1.441 56.704 55.300 -0.063 0.000 1.081 78 M CB -0.029 32.530 32.600 -0.068 0.000 1.412 78 M HN 0.218 nan 8.290 nan 0.000 0.482 79 E N -0.544 119.643 120.200 -0.021 0.000 2.887 79 E HA 0.065 4.414 4.350 -0.003 0.000 0.206 79 E C -0.569 176.037 176.600 0.010 0.000 0.983 79 E CA -0.144 56.252 56.400 -0.006 0.000 1.141 79 E CB 0.465 30.162 29.700 -0.006 0.000 1.061 79 E HN 0.103 nan 8.360 nan 0.000 0.468 80 D N 1.444 121.856 120.400 0.021 0.000 2.473 80 D HA 0.146 4.784 4.640 -0.003 0.000 0.226 80 D C -1.879 174.448 176.300 0.045 0.000 1.089 80 D CA -2.461 51.568 54.000 0.047 0.000 0.883 80 D CB 1.558 42.412 40.800 0.090 0.000 1.029 80 D HN -0.131 nan 8.370 nan 0.000 0.517 81 P HA -0.110 nan 4.420 nan 0.000 0.218 81 P C 1.243 178.572 177.300 0.048 0.000 1.149 81 P CA 1.087 64.204 63.100 0.029 0.000 0.817 81 P CB 0.453 32.165 31.700 0.019 0.000 0.785 82 Q N -0.626 119.215 119.800 0.068 0.000 2.050 82 Q HA -0.122 4.217 4.340 -0.003 0.000 0.202 82 Q C 2.281 178.381 176.000 0.168 0.000 0.980 82 Q CA 1.707 57.583 55.803 0.122 0.000 0.840 82 Q CB -0.764 28.046 28.738 0.120 0.000 0.898 82 Q HN 0.159 nan 8.270 nan 0.000 0.424 83 A N 0.902 123.829 122.820 0.177 0.000 1.877 83 A HA -0.172 4.146 4.320 -0.003 0.000 0.216 83 A C 2.080 179.713 177.584 0.082 0.000 1.186 83 A CA 1.221 53.366 52.037 0.181 0.000 0.620 83 A CB -0.744 18.419 19.000 0.271 0.000 0.822 83 A HN 0.289 nan 8.150 nan 0.000 0.443 84 L N -0.936 120.320 121.223 0.055 0.000 2.056 84 L HA -0.165 4.173 4.340 -0.003 0.000 0.207 84 L C 3.054 179.918 176.870 -0.010 0.000 1.078 84 L CA 1.043 55.891 54.840 0.014 0.000 0.749 84 L CB -0.579 41.481 42.059 0.003 0.000 0.901 84 L HN 0.434 nan 8.230 nan 0.000 0.433 85 A N -0.275 122.547 122.820 0.003 0.000 1.969 85 A HA -0.230 4.088 4.320 -0.003 0.000 0.218 85 A C 2.157 179.706 177.584 -0.058 0.000 1.169 85 A CA 1.142 53.167 52.037 -0.020 0.000 0.635 85 A CB -0.699 18.305 19.000 0.008 0.000 0.810 85 A HN 0.393 nan 8.150 nan 0.000 0.445 86 F N 0.818 120.621 119.950 -0.245 0.000 2.102 86 F HA -0.153 4.372 4.527 -0.003 0.000 0.298 86 F C 1.912 177.534 175.800 -0.298 0.000 1.105 86 F CA 1.720 59.471 58.000 -0.415 0.000 1.239 86 F CB -0.248 38.107 39.000 -1.074 0.000 0.991 86 F HN 0.181 nan 8.300 nan 0.000 0.474 87 I N 0.212 120.659 120.570 -0.204 0.000 2.208 87 I HA -0.318 3.850 4.170 -0.003 0.000 0.245 87 I C 2.571 178.548 176.117 -0.234 0.000 1.097 87 I CA 1.430 62.606 61.300 -0.208 0.000 1.363 87 I CB -0.522 37.452 38.000 -0.043 0.000 1.051 87 I HN 0.089 nan 8.210 nan 0.000 0.413 88 R N 0.245 120.643 120.500 -0.170 0.000 2.081 88 R HA -0.229 4.109 4.340 -0.003 0.000 0.235 88 R C 2.305 178.492 176.300 -0.187 0.000 1.131 88 R CA 1.520 57.533 56.100 -0.144 0.000 0.960 88 R CB -0.440 29.803 30.300 -0.095 0.000 0.856 88 R HN 0.503 nan 8.270 nan 0.000 0.436 89 Q N 0.597 120.248 119.800 -0.248 0.000 2.061 89 Q HA -0.222 4.116 4.340 -0.003 0.000 0.204 89 Q C 2.008 177.827 176.000 -0.302 0.000 0.984 89 Q CA 1.491 57.139 55.803 -0.258 0.000 0.846 89 Q CB 0.135 28.703 28.738 -0.285 0.000 0.902 89 Q HN 0.307 nan 8.270 nan 0.000 0.421 90 Q N -0.484 119.042 119.800 -0.456 0.000 2.123 90 Q HA -0.048 4.290 4.340 -0.003 0.000 0.199 90 Q C 1.982 177.847 176.000 -0.226 0.000 0.966 90 Q CA 1.242 56.818 55.803 -0.379 0.000 0.845 90 Q CB -0.186 28.239 28.738 -0.521 0.000 0.907 90 Q HN 0.499 nan 8.270 nan 0.000 0.439 91 A N 1.033 123.732 122.820 -0.201 0.000 2.015 91 A HA -0.031 4.287 4.320 -0.003 0.000 0.219 91 A C 2.294 179.810 177.584 -0.114 0.000 1.163 91 A CA 1.435 53.394 52.037 -0.130 0.000 0.646 91 A CB -0.458 18.479 19.000 -0.106 0.000 0.806 91 A HN 0.341 nan 8.150 nan 0.000 0.448 92 A N -0.864 121.883 122.820 -0.122 0.000 1.940 92 A HA -0.144 4.175 4.320 -0.003 0.000 0.219 92 A C 2.091 179.619 177.584 -0.093 0.000 1.176 92 A CA 1.691 53.669 52.037 -0.099 0.000 0.631 92 A CB -0.209 18.733 19.000 -0.097 0.000 0.814 92 A HN 0.314 nan 8.150 nan 0.000 0.446 93 R N -1.481 118.959 120.500 -0.101 0.000 2.487 93 R HA 0.397 4.735 4.340 -0.003 0.000 0.272 93 R C 0.569 176.811 176.300 -0.097 0.000 0.928 93 R CA 0.351 56.396 56.100 -0.092 0.000 1.077 93 R CB -0.956 29.296 30.300 -0.081 0.000 1.265 93 R HN 0.406 nan 8.270 nan 0.000 0.537 94 A N 1.199 123.959 122.820 -0.101 0.000 2.498 94 A HA 0.062 4.380 4.320 -0.003 0.000 0.239 94 A C 1.457 178.959 177.584 -0.136 0.000 1.068 94 A CA -0.049 51.934 52.037 -0.089 0.000 0.766 94 A CB 0.347 19.308 19.000 -0.066 0.000 1.003 94 A HN 0.255 nan 8.150 nan 0.000 0.497 95 R N 0.546 120.953 120.500 -0.156 0.000 2.092 95 R HA -0.074 4.265 4.340 -0.003 0.000 0.231 95 R C -0.769 175.093 176.300 -0.730 0.000 1.119 95 R CA 1.310 57.171 56.100 -0.399 0.000 0.970 95 R CB -0.092 30.011 30.300 -0.329 0.000 0.864 95 R HN 0.740 nan 8.270 nan 0.000 0.440 96 Y N -0.836 119.445 120.300 -0.032 0.000 2.373 96 Y HA 0.382 4.932 4.550 0.000 0.000 0.336 96 Y C -0.846 175.051 175.900 -0.005 0.000 0.979 96 Y CA -1.058 57.035 58.100 -0.013 0.000 1.080 96 Y CB 2.371 40.826 38.460 -0.008 0.000 1.190 96 Y HN -0.334 nan 8.280 nan 0.000 0.446 97 V N 3.423 123.411 119.914 0.123 0.000 2.357 97 V HA 0.697 4.815 4.120 -0.003 0.000 0.284 97 V C -0.181 175.984 176.094 0.118 0.000 1.018 97 V CA -0.453 61.892 62.300 0.075 0.000 0.841 97 V CB 1.391 33.223 31.823 0.015 0.000 0.991 97 V HN 0.910 nan 8.190 nan 0.000 0.437 98 T N 1.325 115.947 114.554 0.112 0.000 2.864 98 T HA 0.892 5.241 4.350 -0.003 0.000 0.299 98 T C -0.529 174.169 174.700 -0.004 0.000 1.166 98 T CA -0.348 61.838 62.100 0.144 0.000 1.007 98 T CB 2.275 71.381 68.868 0.397 0.000 1.219 98 T HN 0.950 nan 8.240 nan 0.000 0.506 99 S N -0.282 115.320 115.700 -0.164 0.000 2.588 99 S HA 0.739 5.207 4.470 -0.003 0.000 0.269 99 S C -1.600 172.738 174.600 -0.438 0.000 1.157 99 S CA -0.826 57.248 58.200 -0.209 0.000 0.824 99 S CB 1.361 64.512 63.200 -0.082 0.000 1.126 99 S HN 0.987 nan 8.310 nan 0.000 0.464 100 V N 1.448 121.196 119.914 -0.275 0.000 2.656 100 V HA 0.840 4.958 4.120 -0.003 0.000 0.307 100 V C 0.886 176.946 176.094 -0.057 0.000 1.051 100 V CA 0.499 62.663 62.300 -0.227 0.000 0.893 100 V CB 0.782 32.497 31.823 -0.180 0.000 0.999 100 V HN 1.466 nan 8.190 nan 0.000 0.426 101 S N 3.595 119.294 115.700 -0.002 0.000 3.762 101 S HA -0.283 4.186 4.470 -0.003 0.000 0.627 101 S C 1.557 176.181 174.600 0.040 0.000 2.389 101 S CA 2.143 60.391 58.200 0.080 0.000 3.978 101 S CB -1.318 61.951 63.200 0.114 0.000 0.234 101 S HN 1.829 nan 8.310 nan 0.000 0.960 102 T N 0.405 114.961 114.554 0.004 0.000 3.163 102 T HA 0.296 4.644 4.350 -0.003 0.000 0.260 102 T C 1.757 176.424 174.700 -0.055 0.000 1.156 102 T CA 1.350 63.403 62.100 -0.078 0.000 1.072 102 T CB -0.991 67.723 68.868 -0.256 0.000 0.937 102 T HN 1.157 nan 8.240 nan 0.000 0.528 103 G N 2.163 110.962 108.800 -0.002 0.000 2.462 103 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.220 103 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.220 103 G C 1.825 176.709 174.900 -0.027 0.000 1.121 103 G CA 1.035 46.143 45.100 0.012 0.000 0.758 103 G HN 0.719 nan 8.290 nan 0.000 0.559 104 S N 0.492 116.167 115.700 -0.042 0.000 2.447 104 S HA 0.051 4.519 4.470 -0.003 0.000 0.233 104 S C 2.218 176.784 174.600 -0.057 0.000 1.006 104 S CA 0.708 58.880 58.200 -0.048 0.000 0.957 104 S CB -0.283 62.885 63.200 -0.054 0.000 0.773 104 S HN 0.331 nan 8.310 nan 0.000 0.507 105 L N 1.062 122.244 121.223 -0.069 0.000 2.141 105 L HA -0.035 4.304 4.340 -0.003 0.000 0.209 105 L C 2.528 179.354 176.870 -0.074 0.000 1.094 105 L CA 0.738 55.533 54.840 -0.075 0.000 0.763 105 L CB -0.786 41.216 42.059 -0.096 0.000 0.908 105 L HN 0.255 nan 8.230 nan 0.000 0.437 106 V N 0.055 119.921 119.914 -0.080 0.000 2.323 106 V HA -0.246 3.873 4.120 -0.003 0.000 0.244 106 V C 2.434 178.499 176.094 -0.049 0.000 1.041 106 V CA 1.379 63.631 62.300 -0.079 0.000 1.025 106 V CB -0.397 31.361 31.823 -0.107 0.000 0.656 106 V HN 0.330 nan 8.190 nan 0.000 0.451 107 L N 0.678 121.878 121.223 -0.038 0.000 2.042 107 L HA -0.147 4.191 4.340 -0.003 0.000 0.210 107 L C 2.662 179.511 176.870 -0.035 0.000 1.076 107 L CA 1.859 56.681 54.840 -0.031 0.000 0.749 107 L CB -1.236 40.808 42.059 -0.024 0.000 0.893 107 L HN 0.493 nan 8.230 nan 0.000 0.432 108 G N -0.407 108.369 108.800 -0.040 0.000 2.421 108 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.216 108 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.216 108 G C 1.761 176.640 174.900 -0.035 0.000 1.171 108 G CA 0.806 45.883 45.100 -0.038 0.000 0.775 108 G HN 0.476 nan 8.290 nan 0.000 0.543 109 A N 0.970 123.766 122.820 -0.039 0.000 1.972 109 A HA 0.303 4.622 4.320 -0.003 0.000 0.219 109 A C 2.654 180.220 177.584 -0.030 0.000 1.169 109 A CA 2.056 54.072 52.037 -0.035 0.000 0.635 109 A CB -0.545 18.431 19.000 -0.041 0.000 0.810 109 A HN 0.836 nan 8.150 nan 0.000 0.446 110 A N -1.936 120.866 122.820 -0.031 0.000 2.206 110 A HA 0.380 4.698 4.320 -0.003 0.000 0.211 110 A C 1.871 179.436 177.584 -0.031 0.000 1.158 110 A CA 1.320 53.339 52.037 -0.030 0.000 0.761 110 A CB -0.861 18.119 19.000 -0.033 0.000 0.801 110 A HN 1.877 nan 8.150 nan 0.000 0.473 111 G N -1.553 107.229 108.800 -0.029 0.000 2.157 111 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.239 111 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.239 111 G C 0.619 175.502 174.900 -0.028 0.000 0.982 111 G CA 0.367 45.451 45.100 -0.027 0.000 0.650 111 G HN 0.477 nan 8.290 nan 0.000 0.527 112 L N -0.075 121.131 121.223 -0.030 0.000 2.592 112 L HA 0.390 4.729 4.340 -0.003 0.000 0.227 112 L C 2.040 178.896 176.870 -0.023 0.000 1.127 112 L CA 0.221 55.044 54.840 -0.029 0.000 0.884 112 L CB 0.054 42.093 42.059 -0.032 0.000 1.065 112 L HN 0.273 nan 8.230 nan 0.000 0.457 113 L N -0.900 120.309 121.223 -0.023 0.000 2.728 113 L HA 0.170 4.509 4.340 -0.003 0.000 0.238 113 L C 0.453 177.312 176.870 -0.018 0.000 1.143 113 L CA -0.109 54.718 54.840 -0.021 0.000 0.937 113 L CB 0.104 42.146 42.059 -0.028 0.000 1.225 113 L HN 0.233 nan 8.230 nan 0.000 0.507 114 Q N 1.052 120.841 119.800 -0.017 0.000 2.262 114 Q HA 0.200 4.539 4.340 -0.003 0.000 0.272 114 Q C 1.174 177.168 176.000 -0.010 0.000 1.076 114 Q CA 0.711 56.505 55.803 -0.014 0.000 0.905 114 Q CB 0.578 29.307 28.738 -0.015 0.000 1.182 114 Q HN 0.417 nan 8.270 nan 0.000 0.390 115 G N 2.538 111.334 108.800 -0.006 0.000 2.155 115 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.257 115 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.257 115 G C -0.168 174.732 174.900 0.000 0.000 0.983 115 G CA -0.103 44.996 45.100 -0.002 0.000 0.676 115 G HN 0.399 nan 8.290 nan 0.000 0.528 116 K N 0.337 120.736 120.400 -0.002 0.000 2.164 116 K HA 0.462 4.780 4.320 -0.003 0.000 0.258 116 K C 0.712 177.315 176.600 0.005 0.000 0.951 116 K CA -0.910 55.378 56.287 0.003 0.000 0.844 116 K CB 1.398 33.898 32.500 0.000 0.000 1.099 116 K HN 0.315 nan 8.250 nan 0.000 0.435 117 R N 0.795 121.304 120.500 0.015 0.000 2.570 117 R HA 0.334 4.672 4.340 -0.003 0.000 0.277 117 R C -0.115 176.194 176.300 0.015 0.000 1.039 117 R CA 0.195 56.307 56.100 0.020 0.000 1.065 117 R CB 0.475 30.795 30.300 0.034 0.000 0.964 117 R HN 0.737 nan 8.270 nan 0.000 0.428 118 A N 1.613 124.432 122.820 -0.001 0.000 2.608 118 A HA 0.550 4.868 4.320 -0.003 0.000 0.292 118 A C -0.934 176.621 177.584 -0.049 0.000 1.066 118 A CA -0.585 51.442 52.037 -0.017 0.000 0.676 118 A CB 2.214 21.190 19.000 -0.040 0.000 1.277 118 A HN 0.557 nan 8.150 nan 0.000 0.413 119 T N -0.802 113.734 114.554 -0.030 0.000 2.858 119 T HA 0.891 5.239 4.350 -0.003 0.000 0.285 119 T C -0.309 174.348 174.700 -0.073 0.000 1.052 119 T CA 0.435 62.516 62.100 -0.031 0.000 1.009 119 T CB 1.908 70.866 68.868 0.150 0.000 1.241 119 T HN 1.589 nan 8.240 nan 0.000 0.542 120 T N -0.615 113.933 114.554 -0.011 0.000 2.661 120 T HA 0.302 4.650 4.350 -0.003 0.000 0.305 120 T C -1.562 173.275 174.700 0.228 0.000 1.441 120 T CA -0.598 61.538 62.100 0.059 0.000 0.999 120 T CB 0.561 69.415 68.868 -0.024 0.000 1.650 120 T HN 0.707 nan 8.240 nan 0.000 0.489 121 H N 2.190 121.339 119.070 0.133 0.000 3.034 121 H HA 0.012 4.567 4.556 -0.002 0.000 0.324 121 H C 1.596 177.048 175.328 0.207 0.000 1.015 121 H CA 0.987 57.132 56.048 0.162 0.000 1.429 121 H CB 0.369 30.190 29.762 0.098 0.000 1.429 121 H HN 0.756 nan 8.280 nan 0.000 0.585 122 W N 4.314 125.622 121.300 0.013 0.000 2.325 122 W HA -0.191 4.467 4.660 -0.003 0.000 0.299 122 W C 1.146 177.812 176.519 0.245 0.000 1.215 122 W CA 1.017 58.440 57.345 0.129 0.000 1.244 122 W CB -1.145 28.301 29.460 -0.024 0.000 1.140 122 W HN 0.608 nan 8.180 nan 0.000 0.523 123 A N -0.286 122.174 122.820 -0.600 0.000 2.168 123 A HA -0.041 4.277 4.320 -0.003 0.000 0.215 123 A C 0.961 178.171 177.584 -0.625 0.000 1.152 123 A CA 0.820 52.292 52.037 -0.942 0.000 0.716 123 A CB -0.932 17.214 19.000 -1.424 0.000 0.794 123 A HN 0.453 nan 8.150 nan 0.000 0.465 124 Y N -2.916 117.368 120.300 -0.026 0.000 2.641 124 Y HA 0.181 4.729 4.550 -0.003 0.000 0.248 124 Y C 1.701 177.642 175.900 0.069 0.000 1.170 124 Y CA -0.529 57.569 58.100 -0.003 0.000 1.201 124 Y CB -0.144 38.282 38.460 -0.056 0.000 1.232 124 Y HN 0.451 nan 8.280 nan 0.000 0.537 125 H N 1.854 121.012 119.070 0.147 0.000 2.456 125 H HA -0.151 4.403 4.556 -0.003 0.000 0.296 125 H C 1.583 176.966 175.328 0.091 0.000 1.079 125 H CA 1.967 58.087 56.048 0.120 0.000 1.322 125 H CB 0.357 30.212 29.762 0.155 0.000 1.388 125 H HN 0.708 nan 8.280 nan 0.000 0.538 126 E N 0.491 120.816 120.200 0.208 0.000 2.401 126 E HA -0.117 4.231 4.350 -0.003 0.000 0.199 126 E C 1.813 178.457 176.600 0.074 0.000 1.023 126 E CA 0.639 57.122 56.400 0.139 0.000 0.859 126 E CB -0.301 29.465 29.700 0.110 0.000 0.780 126 E HN 0.444 nan 8.360 nan 0.000 0.523 127 L N 0.497 121.755 121.223 0.059 0.000 2.554 127 L HA 0.055 4.393 4.340 -0.003 0.000 0.226 127 L C 2.171 179.033 176.870 -0.014 0.000 1.137 127 L CA 0.037 54.894 54.840 0.028 0.000 0.863 127 L CB -0.178 41.911 42.059 0.050 0.000 0.985 127 L HN 0.186 nan 8.230 nan 0.000 0.451 128 L N 0.021 121.211 121.223 -0.056 0.000 2.027 128 L HA -0.154 4.184 4.340 -0.003 0.000 0.206 128 L C 2.931 179.773 176.870 -0.046 0.000 1.074 128 L CA 1.271 56.056 54.840 -0.092 0.000 0.745 128 L CB -0.628 41.308 42.059 -0.205 0.000 0.898 128 L HN 0.260 nan 8.230 nan 0.000 0.433 129 A N 0.596 123.405 122.820 -0.018 0.000 1.883 129 A HA -0.120 4.198 4.320 -0.003 0.000 0.217 129 A C -0.050 177.534 177.584 -0.000 0.000 1.186 129 A CA 1.706 53.744 52.037 0.002 0.000 0.624 129 A CB -1.906 17.111 19.000 0.027 0.000 0.822 129 A HN 0.316 nan 8.150 nan 0.000 0.444 130 P HA -0.086 nan 4.420 nan 0.000 0.222 130 P C 0.977 178.271 177.300 -0.010 0.000 1.147 130 P CA 0.822 63.921 63.100 -0.002 0.000 0.790 130 P CB -0.179 31.520 31.700 -0.000 0.000 0.780 131 L N -1.768 119.445 121.223 -0.016 0.000 2.591 131 L HA 0.259 4.597 4.340 -0.003 0.000 0.228 131 L C 1.643 178.500 176.870 -0.020 0.000 1.133 131 L CA 0.702 55.529 54.840 -0.022 0.000 0.880 131 L CB -0.842 41.199 42.059 -0.030 0.000 1.033 131 L HN 0.114 nan 8.230 nan 0.000 0.450 132 G N -0.422 108.369 108.800 -0.015 0.000 2.176 132 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.232 132 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.232 132 G C 0.415 175.307 174.900 -0.013 0.000 0.986 132 G CA -0.092 45.001 45.100 -0.012 0.000 0.643 132 G HN 0.470 nan 8.290 nan 0.000 0.522 133 A N -0.045 122.763 122.820 -0.021 0.000 2.332 133 A HA 0.710 5.029 4.320 -0.003 0.000 0.258 133 A C 0.508 178.084 177.584 -0.012 0.000 1.087 133 A CA -0.010 52.013 52.037 -0.024 0.000 0.802 133 A CB 0.285 19.256 19.000 -0.048 0.000 1.042 133 A HN 0.808 nan 8.150 nan 0.000 0.489 134 I N 2.938 123.506 120.570 -0.004 0.000 2.291 134 I HA 0.228 4.397 4.170 -0.003 0.000 0.292 134 I C -1.968 174.154 176.117 0.008 0.000 1.064 134 I CA -1.790 59.517 61.300 0.012 0.000 1.269 134 I CB 1.099 39.112 38.000 0.021 0.000 1.418 134 I HN 0.427 nan 8.210 nan 0.000 0.485 135 P HA 0.131 nan 4.420 nan 0.000 0.271 135 P C -0.679 176.654 177.300 0.055 0.000 1.216 135 P CA -0.038 63.062 63.100 -0.001 0.000 0.771 135 P CB 1.503 33.232 31.700 0.047 0.000 0.864 136 V N 4.448 124.394 119.914 0.052 0.000 2.531 136 V HA 0.192 4.311 4.120 -0.003 0.000 0.301 136 V C -0.060 176.069 176.094 0.057 0.000 1.034 136 V CA -0.546 61.801 62.300 0.077 0.000 0.865 136 V CB 1.292 33.163 31.823 0.080 0.000 0.995 136 V HN 0.502 nan 8.190 nan 0.000 0.424 137 H N 2.834 121.973 119.070 0.115 0.000 2.588 137 H HA 0.510 5.064 4.556 -0.003 0.000 0.223 137 H C -0.106 175.247 175.328 0.043 0.000 1.804 137 H CA 0.015 56.063 56.048 0.001 0.000 1.269 137 H CB 0.156 29.850 29.762 -0.113 0.000 1.670 137 H HN 0.655 nan 8.280 nan 0.000 0.539 138 E N -0.046 120.244 120.200 0.150 0.000 2.416 138 E HA 0.271 4.619 4.350 -0.003 0.000 0.273 138 E C 0.559 177.237 176.600 0.130 0.000 0.935 138 E CA -0.964 55.511 56.400 0.123 0.000 0.784 138 E CB 2.355 32.118 29.700 0.106 0.000 1.301 138 E HN 0.285 nan 8.360 nan 0.000 0.454 139 R N 0.281 120.852 120.500 0.118 0.000 2.119 139 R HA 0.075 4.414 4.340 -0.003 0.000 0.222 139 R C -0.099 176.289 176.300 0.147 0.000 1.088 139 R CA 0.828 57.005 56.100 0.129 0.000 0.984 139 R CB 0.440 30.810 30.300 0.118 0.000 0.884 139 R HN 0.230 nan 8.270 nan 0.000 0.447 140 V N 1.272 121.272 119.914 0.143 0.000 2.569 140 V HA 0.353 4.471 4.120 -0.003 0.000 0.301 140 V C -1.030 175.147 176.094 0.138 0.000 1.044 140 V CA -0.848 61.554 62.300 0.170 0.000 0.874 140 V CB 2.008 33.938 31.823 0.178 0.000 1.002 140 V HN -0.197 nan 8.190 nan 0.000 0.424 141 V N 5.042 125.040 119.914 0.140 0.000 2.487 141 V HA 0.586 4.704 4.120 -0.003 0.000 0.298 141 V C -0.136 176.025 176.094 0.112 0.000 1.028 141 V CA -0.735 61.630 62.300 0.109 0.000 0.860 141 V CB 2.014 33.891 31.823 0.091 0.000 0.991 141 V HN 0.888 nan 8.190 nan 0.000 0.427 142 R N 2.805 123.361 120.500 0.093 0.000 2.445 142 R HA 0.598 4.936 4.340 -0.003 0.000 0.308 142 R C -1.338 175.004 176.300 0.070 0.000 0.961 142 R CA -0.399 55.756 56.100 0.092 0.000 0.862 142 R CB 1.287 31.637 30.300 0.084 0.000 1.144 142 R HN 0.729 nan 8.270 nan 0.000 0.447 143 D N 3.584 124.024 120.400 0.067 0.000 2.336 143 D HA 0.296 4.934 4.640 -0.003 0.000 0.248 143 D C 0.479 176.802 176.300 0.039 0.000 1.326 143 D CA 0.836 54.863 54.000 0.046 0.000 0.973 143 D CB 1.231 42.052 40.800 0.035 0.000 1.255 143 D HN 0.781 nan 8.370 nan 0.000 0.558 144 G N 4.628 113.448 108.800 0.033 0.000 2.591 144 G HA2 -0.366 3.592 3.960 -0.003 0.000 0.298 144 G HA3 -0.366 3.592 3.960 -0.003 0.000 0.298 144 G C 0.774 175.693 174.900 0.031 0.000 1.195 144 G CA 0.553 45.663 45.100 0.017 0.000 0.989 144 G HN 0.647 nan 8.290 nan 0.000 0.551 145 N N 0.816 119.511 118.700 -0.009 0.000 2.314 145 N HA 0.299 5.037 4.740 -0.003 0.000 0.200 145 N C 0.554 176.106 175.510 0.071 0.000 1.135 145 N CA 0.470 53.506 53.050 -0.023 0.000 0.835 145 N CB 0.254 38.619 38.487 -0.204 0.000 0.989 145 N HN 0.724 nan 8.380 nan 0.000 0.478 146 L N 0.784 122.053 121.223 0.076 0.000 2.292 146 L HA 0.513 4.851 4.340 -0.003 0.000 0.284 146 L C -1.121 175.835 176.870 0.144 0.000 1.065 146 L CA -0.610 54.288 54.840 0.097 0.000 0.806 146 L CB 0.936 43.027 42.059 0.054 0.000 1.175 146 L HN 0.025 nan 8.230 nan 0.000 0.431 147 L N 4.843 126.185 121.223 0.198 0.000 2.404 147 L HA 0.621 4.959 4.340 -0.003 0.000 0.272 147 L C -0.538 176.502 176.870 0.283 0.000 0.980 147 L CA 0.004 55.003 54.840 0.266 0.000 0.836 147 L CB 1.828 44.084 42.059 0.328 0.000 1.238 147 L HN 0.824 nan 8.230 nan 0.000 0.408 148 T N 0.756 115.421 114.554 0.185 0.000 2.841 148 T HA 0.889 5.237 4.350 -0.003 0.000 0.283 148 T C 0.058 174.814 174.700 0.092 0.000 1.000 148 T CA -0.553 61.583 62.100 0.061 0.000 0.977 148 T CB 1.801 70.681 68.868 0.020 0.000 0.979 148 T HN 0.728 nan 8.240 nan 0.000 0.446 149 G N 0.709 109.481 108.800 -0.047 0.000 2.434 149 G HA2 0.642 4.601 3.960 -0.003 0.000 0.330 149 G HA3 0.642 4.601 3.960 -0.003 0.000 0.330 149 G C 0.427 175.356 174.900 0.048 0.000 1.155 149 G CA -0.552 44.571 45.100 0.037 0.000 0.917 149 G HN 0.995 nan 8.290 nan 0.000 0.493 150 G N -0.524 108.339 108.800 0.105 0.000 2.486 150 G HA2 0.485 4.443 3.960 -0.003 0.000 0.272 150 G HA3 0.485 4.443 3.960 -0.003 0.000 0.272 150 G C 0.799 175.767 174.900 0.114 0.000 1.426 150 G CA 0.074 45.249 45.100 0.125 0.000 1.058 150 G HN 0.923 nan 8.290 nan 0.000 0.531 151 G N -1.494 107.367 108.800 0.101 0.000 2.491 151 G HA2 0.334 4.292 3.960 -0.003 0.000 0.238 151 G HA3 0.334 4.292 3.960 -0.003 0.000 0.238 151 G C 1.201 176.192 174.900 0.153 0.000 1.277 151 G CA 0.214 45.384 45.100 0.117 0.000 0.851 151 G HN 0.664 nan 8.290 nan 0.000 0.573 152 I N 0.283 120.975 120.570 0.204 0.000 4.673 152 I HA -0.457 3.712 4.170 -0.003 0.000 0.072 152 I C 2.919 179.101 176.117 0.108 0.000 0.641 152 I CA 2.845 64.231 61.300 0.144 0.000 0.572 152 I CB -1.366 36.728 38.000 0.157 0.000 0.529 152 I HN 0.683 nan 8.210 nan 0.000 0.179 153 T N -0.511 114.113 114.554 0.115 0.000 3.025 153 T HA 0.096 4.445 4.350 -0.003 0.000 0.270 153 T C 1.654 176.422 174.700 0.114 0.000 1.126 153 T CA 0.977 63.139 62.100 0.104 0.000 1.105 153 T CB -0.415 68.524 68.868 0.118 0.000 0.884 153 T HN 0.613 nan 8.240 nan 0.000 0.522 154 A N 1.683 124.578 122.820 0.125 0.000 2.076 154 A HA 0.187 4.505 4.320 -0.003 0.000 0.220 154 A C 2.659 180.344 177.584 0.168 0.000 1.160 154 A CA 1.467 53.591 52.037 0.145 0.000 0.653 154 A CB -1.622 17.460 19.000 0.136 0.000 0.801 154 A HN 0.624 nan 8.150 nan 0.000 0.455 155 G N 0.348 109.229 108.800 0.136 0.000 2.475 155 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.220 155 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.220 155 G C 1.453 176.491 174.900 0.230 0.000 1.125 155 G CA 1.259 46.475 45.100 0.194 0.000 0.755 155 G HN 0.552 nan 8.290 nan 0.000 0.565 156 I N 0.726 121.339 120.570 0.071 0.000 2.202 156 I HA -0.096 4.072 4.170 -0.003 0.000 0.242 156 I C 2.271 178.361 176.117 -0.047 0.000 1.091 156 I CA 1.121 62.364 61.300 -0.096 0.000 1.368 156 I CB -0.209 37.558 38.000 -0.389 0.000 1.058 156 I HN 0.021 nan 8.210 nan 0.000 0.410 157 D N 0.870 121.318 120.400 0.080 0.000 2.097 157 D HA -0.211 4.427 4.640 -0.003 0.000 0.195 157 D C 1.924 178.303 176.300 0.130 0.000 0.989 157 D CA 1.234 55.324 54.000 0.151 0.000 0.827 157 D CB -0.493 40.428 40.800 0.201 0.000 0.966 157 D HN 0.255 nan 8.370 nan 0.000 0.456 158 F N 2.089 122.069 119.950 0.051 0.000 2.043 158 F HA -0.317 4.209 4.527 -0.000 0.000 0.297 158 F C 2.198 178.015 175.800 0.029 0.000 1.118 158 F CA 2.367 60.395 58.000 0.047 0.000 1.202 158 F CB -0.460 38.577 39.000 0.061 0.000 0.965 158 F HN -0.038 nan 8.300 nan 0.000 0.482 159 A N 0.455 123.185 122.820 -0.150 0.000 1.930 159 A HA -0.063 4.256 4.320 -0.003 0.000 0.217 159 A C 2.308 179.761 177.584 -0.219 0.000 1.175 159 A CA 1.594 53.471 52.037 -0.267 0.000 0.627 159 A CB -1.146 17.886 19.000 0.053 0.000 0.815 159 A HN 0.553 nan 8.150 nan 0.000 0.443 160 L N -0.761 120.392 121.223 -0.118 0.000 2.093 160 L HA -0.140 4.198 4.340 -0.003 0.000 0.208 160 L C 2.754 179.567 176.870 -0.095 0.000 1.085 160 L CA 1.625 56.422 54.840 -0.072 0.000 0.755 160 L CB -0.754 41.306 42.059 0.001 0.000 0.904 160 L HN 0.334 nan 8.230 nan 0.000 0.435 161 T N 0.227 114.705 114.554 -0.128 0.000 2.708 161 T HA -0.211 4.137 4.350 -0.003 0.000 0.266 161 T C 1.822 176.392 174.700 -0.216 0.000 1.037 161 T CA 1.438 63.458 62.100 -0.132 0.000 1.146 161 T CB -0.276 68.530 68.868 -0.103 0.000 0.865 161 T HN 0.126 nan 8.240 nan 0.000 0.435 162 L N 1.509 122.501 121.223 -0.386 0.000 2.046 162 L HA 0.064 4.403 4.340 -0.003 0.000 0.208 162 L C 2.612 179.314 176.870 -0.281 0.000 1.077 162 L CA 1.870 56.444 54.840 -0.444 0.000 0.747 162 L CB -1.075 40.593 42.059 -0.651 0.000 0.896 162 L HN 0.229 nan 8.230 nan 0.000 0.432 163 A N -0.449 122.269 122.820 -0.170 0.000 1.908 163 A HA -0.168 4.150 4.320 -0.003 0.000 0.218 163 A C 2.440 180.048 177.584 0.039 0.000 1.181 163 A CA 1.979 54.006 52.037 -0.016 0.000 0.627 163 A CB -1.173 17.811 19.000 -0.026 0.000 0.818 163 A HN 0.590 nan 8.150 nan 0.000 0.445 164 A N -0.541 122.264 122.820 -0.025 0.000 1.969 164 A HA -0.067 4.252 4.320 -0.003 0.000 0.218 164 A C 1.950 179.520 177.584 -0.023 0.000 1.169 164 A CA 1.973 54.011 52.037 0.002 0.000 0.635 164 A CB -0.374 18.619 19.000 -0.012 0.000 0.810 164 A HN 0.576 nan 8.150 nan 0.000 0.445 165 E N 0.262 120.402 120.200 -0.100 0.000 2.072 165 E HA -0.074 4.274 4.350 -0.003 0.000 0.190 165 E C 1.765 178.269 176.600 -0.160 0.000 0.982 165 E CA 1.097 57.419 56.400 -0.131 0.000 0.803 165 E CB -0.369 29.192 29.700 -0.233 0.000 0.755 165 E HN 0.577 nan 8.360 nan 0.000 0.453 166 L N -0.821 120.265 121.223 -0.228 0.000 2.156 166 L HA -0.012 4.326 4.340 -0.003 0.000 0.208 166 L C 1.233 177.766 176.870 -0.562 0.000 1.095 166 L CA 0.721 55.352 54.840 -0.348 0.000 0.770 166 L CB -0.154 41.729 42.059 -0.294 0.000 0.914 166 L HN 0.143 nan 8.230 nan 0.000 0.439 167 F N -1.165 118.750 119.950 -0.059 0.000 2.056 167 F HA 0.221 4.747 4.527 -0.002 0.000 0.210 167 F C -0.113 175.671 175.800 -0.027 0.000 1.238 167 F CA -0.603 57.377 58.000 -0.034 0.000 1.288 167 F CB 0.019 38.997 39.000 -0.037 0.000 1.811 167 F HN -0.019 nan 8.300 nan 0.000 0.251 168 D N -1.340 119.174 120.400 0.189 0.000 2.692 168 D HA 0.421 5.059 4.640 -0.003 0.000 0.290 168 D C 0.271 176.609 176.300 0.063 0.000 1.281 168 D CA -0.181 53.871 54.000 0.086 0.000 0.804 168 D CB 0.707 41.550 40.800 0.073 0.000 1.331 168 D HN 0.350 nan 8.370 nan 0.000 0.432 169 A N 0.203 123.045 122.820 0.037 0.000 1.908 169 A HA 0.130 4.448 4.320 -0.003 0.000 0.218 169 A C 2.137 179.734 177.584 0.021 0.000 1.181 169 A CA 2.891 54.942 52.037 0.024 0.000 0.627 169 A CB -1.346 17.665 19.000 0.018 0.000 0.818 169 A HN 0.837 nan 8.150 nan 0.000 0.445 170 A N -1.134 121.700 122.820 0.022 0.000 1.933 170 A HA -0.076 4.242 4.320 -0.003 0.000 0.218 170 A C 2.294 179.879 177.584 0.002 0.000 1.175 170 A CA 2.280 54.325 52.037 0.013 0.000 0.628 170 A CB -1.162 17.846 19.000 0.013 0.000 0.814 170 A HN 0.443 nan 8.150 nan 0.000 0.444 171 T N 0.168 114.725 114.554 0.006 0.000 2.737 171 T HA 0.036 4.384 4.350 -0.003 0.000 0.265 171 T C 2.256 176.931 174.700 -0.042 0.000 1.038 171 T CA 1.454 63.533 62.100 -0.035 0.000 1.144 171 T CB -0.426 68.416 68.868 -0.043 0.000 0.866 171 T HN 0.583 nan 8.240 nan 0.000 0.434 172 A N 1.400 124.214 122.820 -0.009 0.000 1.933 172 A HA -0.174 4.144 4.320 -0.003 0.000 0.218 172 A C 2.275 179.859 177.584 -0.000 0.000 1.175 172 A CA 1.572 53.603 52.037 -0.010 0.000 0.628 172 A CB -0.665 18.336 19.000 0.002 0.000 0.814 172 A HN 0.542 nan 8.150 nan 0.000 0.444 173 Q N -1.062 118.742 119.800 0.006 0.000 2.084 173 Q HA -0.179 4.159 4.340 -0.003 0.000 0.202 173 Q C 2.356 178.360 176.000 0.006 0.000 0.978 173 Q CA 1.642 57.453 55.803 0.013 0.000 0.844 173 Q CB -0.194 28.551 28.738 0.011 0.000 0.898 173 Q HN 0.710 nan 8.270 nan 0.000 0.426 174 R N 0.271 120.765 120.500 -0.009 0.000 2.081 174 R HA -0.144 4.195 4.340 -0.003 0.000 0.235 174 R C 2.069 178.358 176.300 -0.017 0.000 1.131 174 R CA 1.298 57.389 56.100 -0.016 0.000 0.960 174 R CB -0.142 30.139 30.300 -0.033 0.000 0.856 174 R HN 0.096 nan 8.270 nan 0.000 0.436 175 V N 1.185 121.081 119.914 -0.029 0.000 2.343 175 V HA -0.274 3.845 4.120 -0.003 0.000 0.247 175 V C 2.514 178.612 176.094 0.007 0.000 1.051 175 V CA 2.146 64.430 62.300 -0.027 0.000 1.036 175 V CB -0.676 31.117 31.823 -0.050 0.000 0.654 175 V HN 0.501 nan 8.190 nan 0.000 0.451 176 Q N -0.602 119.217 119.800 0.032 0.000 2.112 176 Q HA -0.276 4.062 4.340 -0.003 0.000 0.206 176 Q C 2.244 178.294 176.000 0.083 0.000 0.987 176 Q CA 2.195 58.052 55.803 0.090 0.000 0.858 176 Q CB -0.186 28.620 28.738 0.113 0.000 0.905 176 Q HN 0.557 nan 8.270 nan 0.000 0.420 177 L N 0.715 121.965 121.223 0.044 0.000 2.056 177 L HA -0.162 4.176 4.340 -0.003 0.000 0.207 177 L C 2.106 178.992 176.870 0.028 0.000 1.078 177 L CA 1.759 56.618 54.840 0.033 0.000 0.749 177 L CB -0.395 41.674 42.059 0.016 0.000 0.901 177 L HN 0.232 nan 8.230 nan 0.000 0.433 178 Q N -0.713 119.097 119.800 0.017 0.000 2.124 178 Q HA -0.156 4.182 4.340 -0.003 0.000 0.202 178 Q C 2.080 178.092 176.000 0.021 0.000 0.977 178 Q CA 1.542 57.351 55.803 0.010 0.000 0.850 178 Q CB -0.216 28.519 28.738 -0.005 0.000 0.901 178 Q HN 0.506 nan 8.270 nan 0.000 0.429 179 L N 0.434 121.678 121.223 0.035 0.000 2.599 179 L HA 0.002 4.341 4.340 -0.003 0.000 0.230 179 L C 0.444 177.366 176.870 0.086 0.000 1.141 179 L CA 0.097 54.965 54.840 0.048 0.000 0.877 179 L CB -0.079 42.000 42.059 0.033 0.000 1.009 179 L HN 0.322 nan 8.230 nan 0.000 0.447 180 E N 0.147 120.396 120.200 0.081 0.000 2.269 180 E HA -0.319 4.029 4.350 -0.003 0.000 0.223 180 E C -0.255 176.421 176.600 0.127 0.000 1.244 180 E CA 0.084 56.530 56.400 0.077 0.000 0.713 180 E CB -0.943 28.786 29.700 0.047 0.000 1.178 180 E HN 0.412 nan 8.360 nan 0.000 0.370 181 Y N -0.036 120.267 120.300 0.005 0.000 2.636 181 Y HA 0.454 5.002 4.550 -0.003 0.000 0.334 181 Y C -0.071 175.834 175.900 0.008 0.000 1.286 181 Y CA -0.166 57.940 58.100 0.009 0.000 1.688 181 Y CB 0.059 38.528 38.460 0.014 0.000 1.662 181 Y HN 0.238 nan 8.280 nan 0.000 0.465 182 A N 6.913 129.635 122.820 -0.163 0.000 2.938 182 A HA 0.481 4.800 4.320 -0.003 0.000 0.344 182 A C -2.411 175.059 177.584 -0.189 0.000 1.142 182 A CA -1.291 50.625 52.037 -0.202 0.000 0.841 182 A CB -0.553 18.391 19.000 -0.092 0.000 1.083 182 A HN 0.496 nan 8.150 nan 0.000 0.479 183 P HA 0.428 nan 4.420 nan 0.000 0.269 183 P C -0.223 177.019 177.300 -0.097 0.000 1.209 183 P CA 0.047 63.056 63.100 -0.153 0.000 0.776 183 P CB 1.262 32.860 31.700 -0.170 0.000 0.876 184 A N 2.815 125.604 122.820 -0.053 0.000 3.266 184 A HA 0.487 4.805 4.320 -0.003 0.000 0.310 184 A C -2.383 175.173 177.584 -0.047 0.000 1.066 184 A CA -1.015 50.991 52.037 -0.053 0.000 0.839 184 A CB -0.465 18.504 19.000 -0.053 0.000 1.192 184 A HN 0.354 nan 8.150 nan 0.000 0.496 185 P HA 0.236 nan 4.420 nan 0.000 0.268 185 P C -1.645 175.600 177.300 -0.091 0.000 1.204 185 P CA -0.769 62.319 63.100 -0.019 0.000 0.768 185 P CB 0.745 32.458 31.700 0.021 0.000 0.842 186 P HA 0.049 nan 4.420 nan 0.000 0.236 186 P C -0.358 176.448 177.300 -0.824 0.000 1.177 186 P CA 0.908 63.725 63.100 -0.472 0.000 0.773 186 P CB 0.267 31.642 31.700 -0.541 0.000 0.878 187 F N -1.139 118.812 119.950 0.002 0.000 2.675 187 F HA 0.417 4.943 4.527 -0.001 0.000 0.324 187 F C 0.911 176.705 175.800 -0.009 0.000 1.106 187 F CA -1.142 56.856 58.000 -0.003 0.000 0.970 187 F CB 0.311 39.310 39.000 -0.000 0.000 1.385 187 F HN -0.415 nan 8.300 nan 0.000 0.489 188 N N 0.394 119.207 118.700 0.187 0.000 2.538 188 N HA 0.381 5.120 4.740 -0.003 0.000 0.291 188 N C -0.389 175.151 175.510 0.049 0.000 1.323 188 N CA 0.091 53.190 53.050 0.081 0.000 0.934 188 N CB 0.355 38.868 38.487 0.044 0.000 1.255 188 N HN 0.634 nan 8.380 nan 0.000 0.509 189 A N -1.013 121.848 122.820 0.067 0.000 2.630 189 A HA 0.449 4.767 4.320 -0.003 0.000 0.290 189 A C 1.559 179.130 177.584 -0.021 0.000 1.267 189 A CA -0.139 51.898 52.037 -0.000 0.000 0.950 189 A CB -0.277 18.716 19.000 -0.011 0.000 1.144 189 A HN 0.299 nan 8.150 nan 0.000 0.527 190 G N -0.704 108.090 108.800 -0.009 0.000 2.650 190 G HA2 0.246 4.204 3.960 -0.003 0.000 0.214 190 G HA3 0.246 4.204 3.960 -0.003 0.000 0.214 190 G C 0.645 175.489 174.900 -0.093 0.000 1.136 190 G CA 0.995 46.090 45.100 -0.008 0.000 0.789 190 G HN 0.622 nan 8.290 nan 0.000 0.536 191 S N -0.491 115.103 115.700 -0.177 0.000 2.548 191 S HA 0.565 5.034 4.470 -0.003 0.000 0.286 191 S C -1.965 172.372 174.600 -0.438 0.000 1.098 191 S CA -1.374 56.646 58.200 -0.301 0.000 0.930 191 S CB 2.456 65.555 63.200 -0.169 0.000 1.070 191 S HN -0.101 nan 8.310 nan 0.000 0.480 192 P HA 0.002 nan 4.420 nan 0.000 0.225 192 P C 0.066 177.174 177.300 -0.320 0.000 1.148 192 P CA 0.914 63.638 63.100 -0.626 0.000 0.779 192 P CB -0.053 31.145 31.700 -0.836 0.000 0.780 193 D N -0.597 119.658 120.400 -0.242 0.000 2.317 193 D HA -0.060 4.578 4.640 -0.003 0.000 0.211 193 D C 1.747 177.974 176.300 -0.121 0.000 0.966 193 D CA 1.505 55.413 54.000 -0.153 0.000 0.876 193 D CB -0.695 40.033 40.800 -0.120 0.000 0.927 193 D HN 0.333 nan 8.370 nan 0.000 0.519 194 T N -3.059 111.418 114.554 -0.130 0.000 2.954 194 T HA 0.451 4.799 4.350 -0.003 0.000 0.252 194 T C 1.001 175.651 174.700 -0.083 0.000 0.983 194 T CA -0.036 62.012 62.100 -0.086 0.000 0.941 194 T CB 0.107 68.938 68.868 -0.062 0.000 1.141 194 T HN 0.087 nan 8.240 nan 0.000 0.500 195 A N 3.186 125.934 122.820 -0.121 0.000 2.425 195 A HA 0.579 4.897 4.320 -0.003 0.000 0.242 195 A C -2.285 175.249 177.584 -0.084 0.000 1.077 195 A CA -1.118 50.857 52.037 -0.102 0.000 0.781 195 A CB -0.517 18.396 19.000 -0.146 0.000 1.020 195 A HN 0.311 nan 8.150 nan 0.000 0.494 196 P HA 0.161 nan 4.420 nan 0.000 0.267 196 P C 0.824 178.091 177.300 -0.055 0.000 1.200 196 P CA 0.674 63.745 63.100 -0.049 0.000 0.772 196 P CB 0.624 32.299 31.700 -0.042 0.000 0.855 197 A N 2.648 125.441 122.820 -0.044 0.000 1.940 197 A HA -0.217 4.102 4.320 -0.003 0.000 0.219 197 A C 2.183 179.751 177.584 -0.026 0.000 1.176 197 A CA 2.327 54.342 52.037 -0.038 0.000 0.631 197 A CB -1.664 17.320 19.000 -0.027 0.000 0.814 197 A HN 0.635 nan 8.150 nan 0.000 0.446 198 S N -0.415 115.271 115.700 -0.024 0.000 2.382 198 S HA -0.123 4.346 4.470 -0.003 0.000 0.228 198 S C 1.739 176.331 174.600 -0.013 0.000 1.027 198 S CA 1.440 59.631 58.200 -0.016 0.000 0.991 198 S CB -0.950 62.239 63.200 -0.019 0.000 0.823 198 S HN 0.275 nan 8.310 nan 0.000 0.469 199 V N 1.859 121.757 119.914 -0.027 0.000 2.358 199 V HA -0.116 4.003 4.120 -0.003 0.000 0.246 199 V C 2.698 178.795 176.094 0.005 0.000 1.047 199 V CA 1.562 63.849 62.300 -0.022 0.000 1.035 199 V CB -0.858 30.934 31.823 -0.051 0.000 0.658 199 V HN 0.459 nan 8.190 nan 0.000 0.452 200 V N -0.012 119.887 119.914 -0.025 0.000 2.332 200 V HA -0.324 3.795 4.120 -0.003 0.000 0.248 200 V C 2.501 178.643 176.094 0.081 0.000 1.055 200 V CA 2.346 64.640 62.300 -0.010 0.000 1.038 200 V CB -0.754 31.014 31.823 -0.091 0.000 0.651 200 V HN 0.584 nan 8.190 nan 0.000 0.450 201 Q N -0.015 119.812 119.800 0.045 0.000 2.084 201 Q HA -0.206 4.132 4.340 -0.003 0.000 0.202 201 Q C 2.261 178.299 176.000 0.063 0.000 0.978 201 Q CA 1.792 57.627 55.803 0.054 0.000 0.844 201 Q CB -0.407 28.348 28.738 0.027 0.000 0.898 201 Q HN 0.606 nan 8.270 nan 0.000 0.426 202 Q N -0.443 119.388 119.800 0.052 0.000 2.096 202 Q HA -0.130 4.208 4.340 -0.003 0.000 0.204 202 Q C 2.007 178.056 176.000 0.082 0.000 0.982 202 Q CA 1.646 57.479 55.803 0.050 0.000 0.850 202 Q CB -0.445 28.312 28.738 0.031 0.000 0.901 202 Q HN 0.525 nan 8.270 nan 0.000 0.422 203 A N 1.201 124.105 122.820 0.139 0.000 1.898 203 A HA -0.163 4.155 4.320 -0.003 0.000 0.216 203 A C 2.143 179.828 177.584 0.168 0.000 1.181 203 A CA 1.110 53.272 52.037 0.209 0.000 0.620 203 A CB -0.412 18.832 19.000 0.407 0.000 0.819 203 A HN 0.233 nan 8.150 nan 0.000 0.442 204 R N -0.988 119.631 120.500 0.199 0.000 2.105 204 R HA -0.193 4.146 4.340 -0.003 0.000 0.239 204 R C 2.468 178.787 176.300 0.030 0.000 1.135 204 R CA 1.662 57.824 56.100 0.102 0.000 0.967 204 R CB -0.265 30.115 30.300 0.132 0.000 0.861 204 R HN 0.666 nan 8.270 nan 0.000 0.442 205 Q N 1.013 120.838 119.800 0.042 0.000 2.050 205 Q HA -0.164 4.174 4.340 -0.003 0.000 0.202 205 Q C 1.889 177.894 176.000 0.009 0.000 0.980 205 Q CA 1.721 57.535 55.803 0.020 0.000 0.840 205 Q CB -0.027 28.724 28.738 0.022 0.000 0.898 205 Q HN 0.101 nan 8.270 nan 0.000 0.424 206 R N -0.746 119.765 120.500 0.018 0.000 2.120 206 R HA 0.003 4.341 4.340 -0.003 0.000 0.234 206 R C 2.001 178.297 176.300 -0.006 0.000 1.123 206 R CA 1.259 57.367 56.100 0.012 0.000 0.975 206 R CB -0.336 29.981 30.300 0.028 0.000 0.866 206 R HN 0.364 nan 8.270 nan 0.000 0.446 207 A N -0.037 122.757 122.820 -0.044 0.000 2.169 207 A HA 0.151 4.469 4.320 -0.003 0.000 0.212 207 A C 2.107 179.643 177.584 -0.079 0.000 1.153 207 A CA 0.939 52.913 52.037 -0.107 0.000 0.756 207 A CB -0.287 18.520 19.000 -0.323 0.000 0.813 207 A HN 0.358 nan 8.150 nan 0.000 0.471 208 A N 0.570 123.365 122.820 -0.042 0.000 1.877 208 A HA -0.226 4.093 4.320 -0.003 0.000 0.216 208 A C 1.823 179.422 177.584 0.024 0.000 1.186 208 A CA 2.121 54.147 52.037 -0.018 0.000 0.620 208 A CB -0.693 18.300 19.000 -0.010 0.000 0.822 208 A HN 0.543 nan 8.150 nan 0.000 0.443 209 D N -1.136 119.274 120.400 0.018 0.000 2.097 209 D HA -0.141 4.498 4.640 -0.003 0.000 0.195 209 D C 2.199 178.558 176.300 0.099 0.000 0.989 209 D CA 1.661 55.681 54.000 0.032 0.000 0.827 209 D CB -0.085 40.717 40.800 0.002 0.000 0.966 209 D HN 0.333 nan 8.370 nan 0.000 0.456 210 S N -0.982 114.774 115.700 0.093 0.000 2.365 210 S HA -0.183 4.285 4.470 -0.003 0.000 0.225 210 S C 1.901 176.627 174.600 0.209 0.000 1.039 210 S CA 1.213 59.499 58.200 0.143 0.000 1.033 210 S CB -0.551 62.758 63.200 0.182 0.000 0.887 210 S HN 0.345 nan 8.310 nan 0.000 0.447 211 L N 1.343 122.667 121.223 0.168 0.000 2.046 211 L HA -0.035 4.303 4.340 -0.003 0.000 0.208 211 L C 2.145 179.081 176.870 0.110 0.000 1.077 211 L CA 2.759 57.667 54.840 0.113 0.000 0.747 211 L CB -1.283 40.714 42.059 -0.104 0.000 0.896 211 L HN 0.586 nan 8.230 nan 0.000 0.432 212 H N -0.243 118.840 119.070 0.022 0.000 2.289 212 H HA -0.196 4.358 4.556 -0.003 0.000 0.296 212 H C 2.170 177.513 175.328 0.025 0.000 1.091 212 H CA 2.481 58.540 56.048 0.018 0.000 1.274 212 H CB 0.059 29.827 29.762 0.010 0.000 1.364 212 H HN 0.335 nan 8.280 nan 0.000 0.490 213 K N -0.142 120.351 120.400 0.155 0.000 2.097 213 K HA -0.066 4.252 4.320 -0.003 0.000 0.205 213 K C 2.435 179.042 176.600 0.012 0.000 1.050 213 K CA 1.282 57.614 56.287 0.076 0.000 0.938 213 K CB 0.026 32.586 32.500 0.101 0.000 0.718 213 K HN 0.298 nan 8.250 nan 0.000 0.442 214 R N 0.560 121.085 120.500 0.042 0.000 2.148 214 R HA -0.007 4.332 4.340 -0.003 0.000 0.223 214 R C 2.259 178.562 176.300 0.004 0.000 1.088 214 R CA 0.854 56.969 56.100 0.026 0.000 0.985 214 R CB -0.070 30.272 30.300 0.071 0.000 0.880 214 R HN 0.124 nan 8.270 nan 0.000 0.451 215 R N 0.838 121.330 120.500 -0.014 0.000 2.083 215 R HA -0.163 4.175 4.340 -0.003 0.000 0.237 215 R C 2.025 178.286 176.300 -0.066 0.000 1.137 215 R CA 1.728 57.802 56.100 -0.044 0.000 0.951 215 R CB -0.135 30.118 30.300 -0.077 0.000 0.851 215 R HN 0.353 nan 8.270 nan 0.000 0.434 216 E N 0.390 120.530 120.200 -0.100 0.000 2.051 216 E HA -0.180 4.168 4.350 -0.003 0.000 0.192 216 E C 2.056 178.629 176.600 -0.045 0.000 0.991 216 E CA 1.167 57.518 56.400 -0.083 0.000 0.799 216 E CB -0.144 29.499 29.700 -0.096 0.000 0.748 216 E HN 0.324 nan 8.360 nan 0.000 0.449 217 I N 1.079 121.628 120.570 -0.035 0.000 2.208 217 I HA -0.274 3.895 4.170 -0.003 0.000 0.245 217 I C 2.442 178.543 176.117 -0.027 0.000 1.097 217 I CA 1.197 62.481 61.300 -0.026 0.000 1.363 217 I CB -0.393 37.591 38.000 -0.026 0.000 1.051 217 I HN 0.104 nan 8.210 nan 0.000 0.413 218 T N 1.234 115.773 114.554 -0.026 0.000 2.720 218 T HA -0.148 4.200 4.350 -0.003 0.000 0.268 218 T C 1.927 176.615 174.700 -0.021 0.000 1.037 218 T CA 1.336 63.422 62.100 -0.022 0.000 1.144 218 T CB -0.325 68.534 68.868 -0.014 0.000 0.864 218 T HN 0.228 nan 8.240 nan 0.000 0.444 219 L N 0.238 121.447 121.223 -0.023 0.000 2.083 219 L HA -0.067 4.272 4.340 -0.003 0.000 0.209 219 L C 2.885 179.744 176.870 -0.018 0.000 1.083 219 L CA 1.348 56.176 54.840 -0.020 0.000 0.752 219 L CB -0.413 41.632 42.059 -0.024 0.000 0.899 219 L HN 0.144 nan 8.230 nan 0.000 0.433 220 R N -0.266 120.222 120.500 -0.019 0.000 2.075 220 R HA -0.116 4.222 4.340 -0.003 0.000 0.232 220 R C 2.436 178.727 176.300 -0.015 0.000 1.126 220 R CA 1.298 57.389 56.100 -0.015 0.000 0.963 220 R CB -0.517 29.774 30.300 -0.014 0.000 0.858 220 R HN 0.351 nan 8.270 nan 0.000 0.435 221 A N 1.330 124.139 122.820 -0.018 0.000 1.902 221 A HA -0.110 4.208 4.320 -0.003 0.000 0.217 221 A C 2.373 179.947 177.584 -0.017 0.000 1.181 221 A CA 1.695 53.721 52.037 -0.019 0.000 0.623 221 A CB -0.592 18.393 19.000 -0.024 0.000 0.818 221 A HN 0.397 nan 8.150 nan 0.000 0.443 222 A N -0.182 122.628 122.820 -0.017 0.000 1.933 222 A HA 0.185 4.504 4.320 -0.003 0.000 0.218 222 A C 2.484 180.061 177.584 -0.012 0.000 1.175 222 A CA 1.968 53.996 52.037 -0.014 0.000 0.628 222 A CB -0.958 18.034 19.000 -0.013 0.000 0.814 222 A HN 1.052 nan 8.150 nan 0.000 0.444 223 A N -0.110 122.704 122.820 -0.011 0.000 1.933 223 A HA -0.166 4.152 4.320 -0.003 0.000 0.218 223 A C 2.227 179.806 177.584 -0.009 0.000 1.175 223 A CA 1.517 53.549 52.037 -0.009 0.000 0.628 223 A CB -0.447 18.548 19.000 -0.009 0.000 0.814 223 A HN 0.564 nan 8.150 nan 0.000 0.444 224 R N -0.537 119.957 120.500 -0.010 0.000 2.081 224 R HA -0.034 4.304 4.340 -0.003 0.000 0.235 224 R C 2.018 178.312 176.300 -0.011 0.000 1.131 224 R CA 1.437 57.531 56.100 -0.010 0.000 0.960 224 R CB -0.505 29.789 30.300 -0.010 0.000 0.856 224 R HN 0.515 nan 8.270 nan 0.000 0.436 225 L N 0.056 121.271 121.223 -0.012 0.000 2.056 225 L HA -0.116 4.222 4.340 -0.003 0.000 0.207 225 L C 2.683 179.547 176.870 -0.011 0.000 1.078 225 L CA 1.188 56.020 54.840 -0.013 0.000 0.749 225 L CB -0.623 41.427 42.059 -0.015 0.000 0.901 225 L HN 0.231 nan 8.230 nan 0.000 0.433 226 A N 0.021 122.835 122.820 -0.010 0.000 1.972 226 A HA 0.055 4.373 4.320 -0.003 0.000 0.219 226 A C 1.501 179.081 177.584 -0.008 0.000 1.169 226 A CA 1.343 53.375 52.037 -0.008 0.000 0.635 226 A CB -0.522 18.473 19.000 -0.007 0.000 0.810 226 A HN 0.385 nan 8.150 nan 0.000 0.446 227 A N 0.000 122.815 122.820 -0.008 0.000 2.254 227 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 227 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 227 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 227 A HN 0.000 nan 8.150 nan 0.000 0.486