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 2xsv_1_A DATA FIRST_RESID -3 DATA SEQUENCE HHHHXNRQQI DALVKQMNVD TAKGPVDERI QQVVVRLLGD LFQAIEDLDI DATA SEQUENCE QPSEVWKGLE YLTDAGQANE LGALAAGLGL EHYLDLRADE ADAKAGITGG DATA SEQUENCE TPRTIEGPLY VAGAPESVGF ARMDDGSESD KVDTLIIEGT VTDTEGNIIE DATA SEQUENCE GAKVEVWHAN SLGNYSFFDK SQSDFNLRRT ILTDVNGKYV ALTTMPVGYG DATA SEQUENCE CPPEGTTQAL LNKLGRHGNR PSHVHYFVSA PGYRKLTTQF NIEGDEYLWD DATA SEQUENCE DFAFATRDGL VATATDVTDE AEIARRELDK PFKHITFNVE LVKEAEAAPS DATA SEQUENCE SEVERRRASA 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 174.868 175.328 -0.767 0.000 0.993 -3 H CA 0.000 55.792 56.048 -0.427 0.000 1.023 -3 H CB 0.000 nan 29.762 nan 0.000 1.292 -2 H N 1.770 120.608 119.070 -0.387 0.000 3.015 -2 H HA 0.145 4.699 4.556 -0.004 0.000 0.268 -2 H C 0.245 175.404 175.328 -0.282 0.000 1.113 -2 H CA 0.148 56.024 56.048 -0.287 0.000 1.479 -2 H CB 0.446 30.136 29.762 -0.121 0.000 1.493 -2 H HN 0.644 nan 8.280 nan 0.000 0.486 -1 H N 2.027 121.090 119.070 -0.012 0.000 2.547 -1 H HA 0.114 4.668 4.556 -0.004 0.000 0.272 -1 H C 0.635 175.697 175.328 -0.443 0.000 0.971 -1 H CA 0.523 56.448 56.048 -0.205 0.000 1.245 -1 H CB 1.020 30.647 29.762 -0.225 0.000 1.440 -1 H HN 0.657 nan 8.280 nan 0.000 0.540 3 R N -0.112 120.441 120.500 0.088 0.000 2.115 3 R HA 0.046 4.384 4.340 -0.004 0.000 0.230 3 R C 1.753 178.091 176.300 0.064 0.000 1.111 3 R CA 1.985 58.131 56.100 0.075 0.000 0.976 3 R CB -0.482 29.848 30.300 0.049 0.000 0.870 3 R HN 0.748 nan 8.270 nan 0.000 0.445 4 Q N 0.018 119.853 119.800 0.057 0.000 2.050 4 Q HA -0.231 4.106 4.340 -0.004 0.000 0.202 4 Q C 1.887 177.926 176.000 0.065 0.000 0.980 4 Q CA 1.973 57.806 55.803 0.049 0.000 0.840 4 Q CB -0.009 28.753 28.738 0.041 0.000 0.898 4 Q HN 0.512 nan 8.270 nan 0.000 0.424 5 Q N 0.030 119.886 119.800 0.093 0.000 2.084 5 Q HA -0.136 4.202 4.340 -0.004 0.000 0.202 5 Q C 2.154 178.221 176.000 0.111 0.000 0.978 5 Q CA 1.438 57.313 55.803 0.121 0.000 0.844 5 Q CB -0.058 28.794 28.738 0.191 0.000 0.898 5 Q HN 0.457 nan 8.270 nan 0.000 0.426 6 I N 1.051 121.693 120.570 0.119 0.000 2.127 6 I HA -0.308 3.860 4.170 -0.004 0.000 0.241 6 I C 1.642 177.809 176.117 0.084 0.000 1.075 6 I CA 1.198 62.574 61.300 0.128 0.000 1.334 6 I CB -0.260 37.834 38.000 0.157 0.000 1.040 6 I HN 0.176 nan 8.210 nan 0.000 0.405 7 D N 0.909 121.337 120.400 0.048 0.000 2.149 7 D HA -0.162 4.476 4.640 -0.004 0.000 0.198 7 D C 2.218 178.528 176.300 0.017 0.000 0.990 7 D CA 1.575 55.582 54.000 0.012 0.000 0.839 7 D CB -0.207 40.598 40.800 0.008 0.000 0.948 7 D HN 0.376 nan 8.370 nan 0.000 0.460 8 A N 0.539 123.381 122.820 0.036 0.000 1.902 8 A HA -0.116 4.202 4.320 -0.004 0.000 0.217 8 A C 2.407 180.015 177.584 0.040 0.000 1.181 8 A CA 0.880 52.938 52.037 0.035 0.000 0.623 8 A CB -0.767 18.259 19.000 0.043 0.000 0.818 8 A HN 0.199 nan 8.150 nan 0.000 0.443 9 L N -0.539 120.719 121.223 0.058 0.000 2.017 9 L HA -0.172 4.166 4.340 -0.004 0.000 0.208 9 L C 2.541 179.456 176.870 0.075 0.000 1.073 9 L CA 1.209 56.093 54.840 0.074 0.000 0.745 9 L CB -0.557 41.557 42.059 0.093 0.000 0.894 9 L HN 0.247 nan 8.230 nan 0.000 0.432 10 V N 0.034 119.975 119.914 0.046 0.000 2.392 10 V HA -0.327 3.790 4.120 -0.004 0.000 0.249 10 V C 2.546 178.624 176.094 -0.026 0.000 1.059 10 V CA 1.970 64.244 62.300 -0.042 0.000 1.051 10 V CB -0.586 31.128 31.823 -0.182 0.000 0.658 10 V HN 0.456 nan 8.190 nan 0.000 0.455 11 K N -0.143 120.250 120.400 -0.012 0.000 2.025 11 K HA -0.228 4.090 4.320 -0.004 0.000 0.207 11 K C 2.268 178.871 176.600 0.006 0.000 1.049 11 K CA 1.691 57.974 56.287 -0.007 0.000 0.933 11 K CB -0.146 32.352 32.500 -0.002 0.000 0.714 11 K HN 0.514 nan 8.250 nan 0.000 0.438 12 Q N -0.081 119.730 119.800 0.018 0.000 2.096 12 Q HA -0.161 4.176 4.340 -0.004 0.000 0.204 12 Q C 2.139 178.153 176.000 0.024 0.000 0.982 12 Q CA 2.108 57.925 55.803 0.023 0.000 0.850 12 Q CB -0.069 28.687 28.738 0.030 0.000 0.901 12 Q HN 0.414 nan 8.270 nan 0.000 0.422 13 M N -0.486 119.132 119.600 0.031 0.000 2.334 13 M HA -0.047 4.430 4.480 -0.004 0.000 0.266 13 M C 1.117 177.430 176.300 0.020 0.000 1.082 13 M CA 0.889 56.209 55.300 0.035 0.000 1.141 13 M CB 0.235 32.871 32.600 0.061 0.000 1.380 13 M HN 0.148 nan 8.290 nan 0.000 0.440 14 N N -1.002 117.701 118.700 0.005 0.000 2.210 14 N HA 0.124 4.861 4.740 -0.004 0.000 0.203 14 N C 1.154 176.660 175.510 -0.007 0.000 1.175 14 N CA 0.456 53.503 53.050 -0.005 0.000 0.894 14 N CB 1.603 40.075 38.487 -0.025 0.000 1.041 14 N HN 0.139 nan 8.380 nan 0.000 0.506 15 V N 0.564 120.475 119.914 -0.005 0.000 2.948 15 V HA 0.037 4.155 4.120 -0.004 0.000 0.234 15 V C 1.253 177.347 176.094 0.000 0.000 1.205 15 V CA 0.672 62.969 62.300 -0.005 0.000 1.234 15 V CB 0.042 31.859 31.823 -0.009 0.000 1.020 15 V HN -0.081 nan 8.190 nan 0.000 0.491 16 D N 1.463 121.865 120.400 0.004 0.000 2.218 16 D HA -0.140 4.498 4.640 -0.004 0.000 0.204 16 D C 2.165 178.470 176.300 0.008 0.000 0.976 16 D CA 1.983 55.987 54.000 0.007 0.000 0.853 16 D CB -0.329 40.477 40.800 0.010 0.000 0.939 16 D HN 0.612 nan 8.370 nan 0.000 0.481 17 T N -1.667 112.893 114.554 0.009 0.000 3.113 17 T HA 0.212 4.560 4.350 -0.004 0.000 0.263 17 T C 0.984 175.689 174.700 0.007 0.000 1.143 17 T CA 0.226 62.332 62.100 0.010 0.000 1.090 17 T CB -0.150 68.726 68.868 0.013 0.000 0.922 17 T HN 0.114 nan 8.240 nan 0.000 0.521 18 A N 1.542 124.365 122.820 0.005 0.000 2.477 18 A HA 0.489 4.806 4.320 -0.004 0.000 0.246 18 A C 0.188 177.774 177.584 0.004 0.000 1.078 18 A CA -0.289 51.750 52.037 0.004 0.000 0.770 18 A CB 0.163 19.164 19.000 0.001 0.000 1.011 18 A HN 0.508 nan 8.150 nan 0.000 0.494 19 K N 1.801 122.203 120.400 0.004 0.000 2.471 19 K HA 0.581 4.899 4.320 -0.004 0.000 0.252 19 K C 0.426 177.028 176.600 0.003 0.000 0.938 19 K CA 0.131 56.420 56.287 0.004 0.000 0.796 19 K CB 1.968 34.471 32.500 0.005 0.000 1.161 19 K HN 1.576 nan 8.250 nan 0.000 0.425 20 G N 3.409 112.211 108.800 0.002 0.000 2.593 20 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.237 20 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.237 20 G C -2.366 172.535 174.900 0.001 0.000 1.312 20 G CA -0.920 44.181 45.100 0.002 0.000 0.896 20 G HN 0.512 nan 8.290 nan 0.000 0.574 21 P HA 0.571 nan 4.420 nan 0.000 0.271 21 P C -0.512 176.788 177.300 0.000 0.000 1.216 21 P CA -0.191 62.909 63.100 0.000 0.000 0.771 21 P CB 1.415 33.115 31.700 0.000 0.000 0.864 22 V N 2.705 122.619 119.914 -0.001 0.000 2.769 22 V HA 0.191 4.309 4.120 -0.004 0.000 0.312 22 V C 0.227 176.320 176.094 -0.002 0.000 1.061 22 V CA -0.626 61.673 62.300 -0.002 0.000 0.931 22 V CB 2.041 33.863 31.823 -0.002 0.000 1.010 22 V HN 0.605 nan 8.190 nan 0.000 0.433 23 D N 2.946 123.345 120.400 -0.002 0.000 2.352 23 D HA 0.109 4.746 4.640 -0.004 0.000 0.245 23 D C 1.054 177.351 176.300 -0.005 0.000 1.224 23 D CA 0.078 54.076 54.000 -0.003 0.000 0.879 23 D CB 1.097 41.896 40.800 -0.002 0.000 1.057 23 D HN 0.651 nan 8.370 nan 0.000 0.491 24 E N 2.701 122.898 120.200 -0.005 0.000 2.110 24 E HA -0.232 4.116 4.350 -0.004 0.000 0.193 24 E C 1.662 178.257 176.600 -0.008 0.000 0.988 24 E CA 0.713 57.110 56.400 -0.006 0.000 0.804 24 E CB 0.281 29.978 29.700 -0.006 0.000 0.745 24 E HN 0.257 nan 8.360 nan 0.000 0.458 25 R N 1.433 121.929 120.500 -0.006 0.000 2.066 25 R HA -0.063 4.275 4.340 -0.004 0.000 0.232 25 R C 2.026 178.321 176.300 -0.008 0.000 1.131 25 R CA 1.202 57.298 56.100 -0.007 0.000 0.955 25 R CB -0.555 29.741 30.300 -0.005 0.000 0.851 25 R HN 0.144 nan 8.270 nan 0.000 0.432 26 I N 0.541 121.107 120.570 -0.007 0.000 2.179 26 I HA -0.298 3.869 4.170 -0.004 0.000 0.242 26 I C 2.646 178.756 176.117 -0.012 0.000 1.088 26 I CA 1.650 62.946 61.300 -0.007 0.000 1.357 26 I CB -0.438 37.560 38.000 -0.004 0.000 1.051 26 I HN 0.406 nan 8.210 nan 0.000 0.409 27 Q N 0.827 120.620 119.800 -0.012 0.000 2.077 27 Q HA -0.323 4.015 4.340 -0.004 0.000 0.206 27 Q C 2.290 178.276 176.000 -0.023 0.000 0.989 27 Q CA 2.132 57.924 55.803 -0.017 0.000 0.853 27 Q CB -0.185 28.545 28.738 -0.014 0.000 0.907 27 Q HN 0.518 nan 8.270 nan 0.000 0.418 28 Q N -0.367 119.422 119.800 -0.019 0.000 2.061 28 Q HA -0.165 4.173 4.340 -0.004 0.000 0.204 28 Q C 2.046 178.031 176.000 -0.026 0.000 0.984 28 Q CA 1.949 57.739 55.803 -0.021 0.000 0.846 28 Q CB 0.040 28.769 28.738 -0.015 0.000 0.902 28 Q HN 0.359 nan 8.270 nan 0.000 0.421 29 V N 0.194 120.095 119.914 -0.022 0.000 2.307 29 V HA -0.225 3.893 4.120 -0.004 0.000 0.245 29 V C 2.447 178.519 176.094 -0.036 0.000 1.045 29 V CA 1.426 63.712 62.300 -0.023 0.000 1.024 29 V CB -0.445 31.371 31.823 -0.013 0.000 0.651 29 V HN 0.247 nan 8.190 nan 0.000 0.449 30 V N -0.158 119.734 119.914 -0.037 0.000 2.282 30 V HA -0.266 3.852 4.120 -0.004 0.000 0.249 30 V C 2.445 178.488 176.094 -0.085 0.000 1.057 30 V CA 2.146 64.415 62.300 -0.053 0.000 1.032 30 V CB -0.553 31.246 31.823 -0.041 0.000 0.645 30 V HN 0.408 nan 8.190 nan 0.000 0.447 31 V N 0.038 119.905 119.914 -0.078 0.000 2.343 31 V HA -0.256 3.862 4.120 -0.004 0.000 0.247 31 V C 2.621 178.647 176.094 -0.113 0.000 1.051 31 V CA 2.341 64.581 62.300 -0.100 0.000 1.036 31 V CB -0.767 31.015 31.823 -0.068 0.000 0.654 31 V HN 0.529 nan 8.190 nan 0.000 0.451 32 R N 0.572 121.024 120.500 -0.080 0.000 2.062 32 R HA -0.074 4.264 4.340 -0.004 0.000 0.231 32 R C 2.056 178.303 176.300 -0.087 0.000 1.136 32 R CA 1.872 57.930 56.100 -0.070 0.000 0.948 32 R CB -0.897 29.377 30.300 -0.043 0.000 0.845 32 R HN 0.460 nan 8.270 nan 0.000 0.430 33 L N 0.069 121.242 121.223 -0.083 0.000 2.093 33 L HA -0.107 4.231 4.340 -0.004 0.000 0.208 33 L C 2.308 179.098 176.870 -0.133 0.000 1.085 33 L CA 0.776 55.569 54.840 -0.080 0.000 0.755 33 L CB -0.513 41.514 42.059 -0.053 0.000 0.904 33 L HN 0.213 nan 8.230 nan 0.000 0.435 34 L N 0.175 121.272 121.223 -0.209 0.000 2.027 34 L HA -0.054 4.283 4.340 -0.004 0.000 0.206 34 L C 2.448 178.965 176.870 -0.587 0.000 1.074 34 L CA 1.972 56.567 54.840 -0.409 0.000 0.745 34 L CB -0.996 40.772 42.059 -0.485 0.000 0.898 34 L HN 0.141 nan 8.230 nan 0.000 0.433 35 G N -1.195 107.360 108.800 -0.408 0.000 2.440 35 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.218 35 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.218 35 G C 1.261 176.090 174.900 -0.117 0.000 1.154 35 G CA 1.011 45.949 45.100 -0.270 0.000 0.767 35 G HN 0.392 nan 8.290 nan 0.000 0.552 36 D N -0.082 120.262 120.400 -0.093 0.000 2.117 36 D HA -0.066 4.572 4.640 -0.004 0.000 0.198 36 D C 2.388 178.689 176.300 0.003 0.000 0.982 36 D CA 0.436 54.417 54.000 -0.031 0.000 0.828 36 D CB -0.374 40.406 40.800 -0.034 0.000 0.967 36 D HN 0.231 nan 8.370 nan 0.000 0.464 37 L N 0.247 121.464 121.223 -0.010 0.000 2.012 37 L HA -0.158 4.180 4.340 -0.004 0.000 0.210 37 L C 1.986 178.981 176.870 0.208 0.000 1.073 37 L CA 1.560 56.441 54.840 0.069 0.000 0.748 37 L CB -0.689 41.410 42.059 0.067 0.000 0.891 37 L HN -0.113 nan 8.230 nan 0.000 0.431 38 F N -0.198 119.727 119.950 -0.043 0.000 2.134 38 F HA -0.203 4.321 4.527 -0.004 0.000 0.299 38 F C 2.745 178.529 175.800 -0.027 0.000 1.097 38 F CA 1.498 59.470 58.000 -0.048 0.000 1.264 38 F CB -1.302 37.661 39.000 -0.060 0.000 1.001 38 F HN 0.292 nan 8.300 nan 0.000 0.479 39 Q N 0.418 120.328 119.800 0.182 0.000 2.119 39 Q HA -0.056 4.281 4.340 -0.004 0.000 0.201 39 Q C 2.188 178.231 176.000 0.072 0.000 0.972 39 Q CA 1.771 57.643 55.803 0.115 0.000 0.847 39 Q CB -0.435 28.354 28.738 0.084 0.000 0.903 39 Q HN 0.271 nan 8.270 nan 0.000 0.433 40 A N 0.053 122.905 122.820 0.055 0.000 1.930 40 A HA -0.100 4.217 4.320 -0.004 0.000 0.217 40 A C 2.085 179.667 177.584 -0.004 0.000 1.175 40 A CA 1.267 53.317 52.037 0.021 0.000 0.627 40 A CB -0.668 18.340 19.000 0.014 0.000 0.815 40 A HN 0.468 nan 8.150 nan 0.000 0.443 41 I N -0.169 120.405 120.570 0.008 0.000 2.208 41 I HA -0.260 3.908 4.170 -0.004 0.000 0.245 41 I C 2.503 178.577 176.117 -0.071 0.000 1.097 41 I CA 1.409 62.687 61.300 -0.036 0.000 1.363 41 I CB -0.288 37.683 38.000 -0.048 0.000 1.051 41 I HN 0.328 nan 8.210 nan 0.000 0.413 42 E N 0.628 120.795 120.200 -0.056 0.000 2.047 42 E HA -0.195 4.152 4.350 -0.004 0.000 0.191 42 E C 1.802 178.198 176.600 -0.341 0.000 0.987 42 E CA 1.239 57.543 56.400 -0.160 0.000 0.799 42 E CB -0.365 29.314 29.700 -0.034 0.000 0.752 42 E HN 0.473 nan 8.360 nan 0.000 0.449 43 D N 0.337 120.646 120.400 -0.152 0.000 2.144 43 D HA -0.108 4.530 4.640 -0.004 0.000 0.199 43 D C 1.644 177.870 176.300 -0.123 0.000 0.984 43 D CA 0.737 54.682 54.000 -0.091 0.000 0.834 43 D CB 0.010 40.849 40.800 0.065 0.000 0.955 43 D HN 0.072 nan 8.370 nan 0.000 0.465 44 L N 0.256 121.419 121.223 -0.100 0.000 2.607 44 L HA 0.085 4.423 4.340 -0.004 0.000 0.228 44 L C -0.097 176.715 176.870 -0.097 0.000 1.123 44 L CA 0.075 54.869 54.840 -0.077 0.000 0.890 44 L CB -0.250 41.780 42.059 -0.048 0.000 1.103 44 L HN -0.120 nan 8.230 nan 0.000 0.468 45 D N 0.903 121.214 120.400 -0.148 0.000 2.735 45 D HA -0.258 4.379 4.640 -0.004 0.000 0.235 45 D C 0.019 176.272 176.300 -0.079 0.000 1.175 45 D CA 0.467 54.388 54.000 -0.132 0.000 0.683 45 D CB -0.780 39.943 40.800 -0.129 0.000 1.008 45 D HN 0.236 nan 8.370 nan 0.000 0.416 46 I N 1.583 122.107 120.570 -0.077 0.000 2.471 46 I HA 0.042 4.210 4.170 -0.004 0.000 0.286 46 I C 1.239 177.313 176.117 -0.072 0.000 1.079 46 I CA -0.482 60.776 61.300 -0.069 0.000 1.398 46 I CB 0.795 38.751 38.000 -0.073 0.000 1.403 46 I HN 0.054 nan 8.210 nan 0.000 0.530 47 Q N 7.571 127.336 119.800 -0.058 0.000 2.260 47 Q HA 0.255 4.593 4.340 -0.004 0.000 0.238 47 Q C -1.660 174.290 176.000 -0.082 0.000 0.948 47 Q CA -1.876 53.900 55.803 -0.046 0.000 0.895 47 Q CB 0.656 29.386 28.738 -0.013 0.000 1.218 47 Q HN 0.316 nan 8.270 nan 0.000 0.470 48 P HA -0.108 nan 4.420 nan 0.000 0.215 48 P C 1.050 178.297 177.300 -0.089 0.000 1.153 48 P CA 1.405 64.420 63.100 -0.143 0.000 0.853 48 P CB 0.295 32.014 31.700 0.032 0.000 0.788 49 S N -0.366 115.386 115.700 0.087 0.000 2.383 49 S HA -0.209 4.259 4.470 -0.004 0.000 0.229 49 S C 1.778 176.433 174.600 0.091 0.000 1.030 49 S CA 1.349 59.650 58.200 0.168 0.000 1.002 49 S CB -0.801 62.471 63.200 0.120 0.000 0.829 49 S HN 0.381 nan 8.310 nan 0.000 0.467 50 E N 0.453 120.655 120.200 0.003 0.000 2.072 50 E HA -0.083 4.264 4.350 -0.004 0.000 0.191 50 E C 2.142 178.707 176.600 -0.058 0.000 0.985 50 E CA 1.068 57.456 56.400 -0.018 0.000 0.801 50 E CB -0.193 29.485 29.700 -0.036 0.000 0.750 50 E HN 0.259 nan 8.360 nan 0.000 0.452 51 V N 0.346 120.152 119.914 -0.180 0.000 2.287 51 V HA -0.254 3.863 4.120 -0.004 0.000 0.248 51 V C 1.814 177.781 176.094 -0.213 0.000 1.053 51 V CA 1.885 64.015 62.300 -0.283 0.000 1.027 51 V CB -0.645 30.867 31.823 -0.519 0.000 0.646 51 V HN 0.420 nan 8.190 nan 0.000 0.447 52 W N 0.137 121.454 121.300 0.028 0.000 2.363 52 W HA -0.116 4.541 4.660 -0.004 0.000 0.296 52 W C 2.581 179.127 176.519 0.045 0.000 1.212 52 W CA 0.880 58.245 57.345 0.033 0.000 1.260 52 W CB -0.259 29.215 29.460 0.024 0.000 1.131 52 W HN 0.095 nan 8.180 nan 0.000 0.530 53 K N 0.110 120.654 120.400 0.240 0.000 2.057 53 K HA -0.130 4.187 4.320 -0.004 0.000 0.207 53 K C 2.380 179.080 176.600 0.167 0.000 1.049 53 K CA 1.427 57.818 56.287 0.173 0.000 0.931 53 K CB -0.837 31.729 32.500 0.111 0.000 0.714 53 K HN 0.252 nan 8.250 nan 0.000 0.440 54 G N 1.292 110.161 108.800 0.116 0.000 2.421 54 G HA2 -0.236 3.721 3.960 -0.004 0.000 0.216 54 G HA3 -0.236 3.721 3.960 -0.004 0.000 0.216 54 G C 1.451 176.461 174.900 0.183 0.000 1.171 54 G CA 0.593 45.764 45.100 0.117 0.000 0.775 54 G HN 0.109 nan 8.290 nan 0.000 0.543 55 L N -0.029 121.295 121.223 0.168 0.000 2.093 55 L HA -0.028 4.310 4.340 -0.004 0.000 0.208 55 L C 2.881 179.861 176.870 0.184 0.000 1.085 55 L CA 1.145 56.096 54.840 0.185 0.000 0.755 55 L CB -0.418 41.787 42.059 0.244 0.000 0.904 55 L HN 0.301 nan 8.230 nan 0.000 0.435 56 E N -0.706 119.616 120.200 0.204 0.000 2.077 56 E HA -0.267 4.081 4.350 -0.004 0.000 0.193 56 E C 1.969 178.648 176.600 0.133 0.000 0.989 56 E CA 1.390 57.882 56.400 0.153 0.000 0.800 56 E CB -0.191 29.600 29.700 0.151 0.000 0.746 56 E HN 0.412 nan 8.360 nan 0.000 0.452 57 Y N 1.315 121.656 120.300 0.069 0.000 2.145 57 Y HA -0.209 4.338 4.550 -0.004 0.000 0.286 57 Y C 1.847 177.778 175.900 0.051 0.000 1.145 57 Y CA 1.445 59.577 58.100 0.053 0.000 1.148 57 Y CB -0.173 38.316 38.460 0.049 0.000 0.981 57 Y HN -0.051 nan 8.280 nan 0.000 0.507 58 L N -0.768 120.504 121.223 0.082 0.000 2.042 58 L HA -0.261 4.077 4.340 -0.004 0.000 0.210 58 L C 2.344 179.179 176.870 -0.058 0.000 1.076 58 L CA 1.858 56.697 54.840 -0.002 0.000 0.749 58 L CB -1.029 41.093 42.059 0.105 0.000 0.893 58 L HN 0.238 nan 8.230 nan 0.000 0.432 59 T N -0.841 113.707 114.554 -0.010 0.000 2.684 59 T HA -0.193 4.154 4.350 -0.004 0.000 0.267 59 T C 1.462 176.125 174.700 -0.062 0.000 1.036 59 T CA 1.658 63.751 62.100 -0.013 0.000 1.148 59 T CB -0.263 68.618 68.868 0.022 0.000 0.863 59 T HN 0.321 nan 8.240 nan 0.000 0.436 60 D N 1.197 121.535 120.400 -0.103 0.000 2.117 60 D HA 0.009 4.647 4.640 -0.004 0.000 0.197 60 D C 2.360 178.554 176.300 -0.177 0.000 0.987 60 D CA 1.200 55.125 54.000 -0.125 0.000 0.829 60 D CB -0.541 40.181 40.800 -0.129 0.000 0.961 60 D HN 0.399 nan 8.370 nan 0.000 0.460 61 A N 0.756 123.392 122.820 -0.308 0.000 1.902 61 A HA -0.045 4.273 4.320 -0.004 0.000 0.217 61 A C 2.390 179.905 177.584 -0.115 0.000 1.181 61 A CA 2.162 54.040 52.037 -0.265 0.000 0.623 61 A CB -1.123 17.654 19.000 -0.372 0.000 0.818 61 A HN 0.309 nan 8.150 nan 0.000 0.443 62 G N -1.017 107.732 108.800 -0.084 0.000 2.418 62 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.217 62 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.217 62 G C 1.588 176.475 174.900 -0.023 0.000 1.158 62 G CA 0.956 46.037 45.100 -0.032 0.000 0.771 62 G HN 0.636 nan 8.290 nan 0.000 0.545 63 Q N 0.023 119.803 119.800 -0.033 0.000 2.170 63 Q HA 0.065 4.402 4.340 -0.004 0.000 0.203 63 Q C 2.614 178.604 176.000 -0.017 0.000 0.976 63 Q CA 1.062 56.852 55.803 -0.021 0.000 0.858 63 Q CB -0.128 28.596 28.738 -0.023 0.000 0.907 63 Q HN 0.491 nan 8.270 nan 0.000 0.433 64 A N 0.439 123.241 122.820 -0.029 0.000 2.275 64 A HA 0.052 4.370 4.320 -0.004 0.000 0.212 64 A C -0.052 177.532 177.584 -0.000 0.000 1.201 64 A CA 0.016 52.042 52.037 -0.018 0.000 0.843 64 A CB -0.234 18.746 19.000 -0.034 0.000 0.873 64 A HN 0.520 nan 8.150 nan 0.000 0.492 65 N N -0.235 118.469 118.700 0.006 0.000 2.727 65 N HA -0.172 4.565 4.740 -0.004 0.000 0.249 65 N C 0.231 175.750 175.510 0.015 0.000 1.048 65 N CA 1.055 54.121 53.050 0.027 0.000 0.714 65 N CB -0.800 37.727 38.487 0.067 0.000 0.959 65 N HN 0.741 nan 8.380 nan 0.000 0.544 66 E N -0.475 119.724 120.200 -0.002 0.000 2.526 66 E HA 0.156 4.503 4.350 -0.004 0.000 0.208 66 E C 1.250 177.866 176.600 0.026 0.000 0.997 66 E CA -0.156 56.248 56.400 0.006 0.000 0.961 66 E CB 0.391 30.089 29.700 -0.002 0.000 1.030 66 E HN 0.437 nan 8.360 nan 0.000 0.483 67 L N 0.280 121.515 121.223 0.020 0.000 2.141 67 L HA -0.074 4.264 4.340 -0.004 0.000 0.209 67 L C 2.400 179.304 176.870 0.056 0.000 1.094 67 L CA 1.235 56.099 54.840 0.041 0.000 0.763 67 L CB -0.409 41.670 42.059 0.033 0.000 0.908 67 L HN 0.230 nan 8.230 nan 0.000 0.437 68 G N -0.207 108.620 108.800 0.046 0.000 2.421 68 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.216 68 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.216 68 G C 1.768 176.705 174.900 0.061 0.000 1.171 68 G CA 0.790 45.918 45.100 0.047 0.000 0.775 68 G HN 0.459 nan 8.290 nan 0.000 0.543 69 A N 0.129 122.992 122.820 0.072 0.000 1.969 69 A HA 0.117 4.434 4.320 -0.004 0.000 0.218 69 A C 2.332 180.020 177.584 0.173 0.000 1.169 69 A CA 1.590 53.710 52.037 0.139 0.000 0.635 69 A CB -0.344 18.746 19.000 0.149 0.000 0.810 69 A HN 0.410 nan 8.150 nan 0.000 0.445 70 L N -0.280 121.029 121.223 0.144 0.000 2.056 70 L HA 0.010 4.347 4.340 -0.004 0.000 0.207 70 L C 2.687 179.628 176.870 0.118 0.000 1.078 70 L CA 2.022 56.960 54.840 0.163 0.000 0.749 70 L CB -0.825 41.335 42.059 0.168 0.000 0.901 70 L HN 0.330 nan 8.230 nan 0.000 0.433 71 A N -0.370 122.505 122.820 0.091 0.000 1.917 71 A HA -0.209 4.109 4.320 -0.004 0.000 0.219 71 A C 2.446 180.062 177.584 0.054 0.000 1.182 71 A CA 2.142 54.223 52.037 0.073 0.000 0.633 71 A CB -1.205 17.836 19.000 0.069 0.000 0.819 71 A HN 0.590 nan 8.150 nan 0.000 0.448 72 A N -0.713 122.116 122.820 0.016 0.000 1.855 72 A HA 0.156 4.474 4.320 -0.004 0.000 0.215 72 A C 2.445 179.895 177.584 -0.224 0.000 1.191 72 A CA 1.904 53.885 52.037 -0.093 0.000 0.613 72 A CB -1.399 17.513 19.000 -0.146 0.000 0.829 72 A HN 0.782 nan 8.150 nan 0.000 0.442 73 G N -0.577 108.085 108.800 -0.229 0.000 2.422 73 G HA2 -0.044 3.913 3.960 -0.004 0.000 0.218 73 G HA3 -0.044 3.913 3.960 -0.004 0.000 0.218 73 G C 1.404 176.366 174.900 0.103 0.000 1.140 73 G CA 0.838 45.800 45.100 -0.229 0.000 0.775 73 G HN 0.419 nan 8.290 nan 0.000 0.545 74 L N 0.048 121.341 121.223 0.116 0.000 2.492 74 L HA 0.220 4.557 4.340 -0.004 0.000 0.223 74 L C 2.130 179.059 176.870 0.099 0.000 1.132 74 L CA 0.568 55.477 54.840 0.115 0.000 0.850 74 L CB -0.000 42.101 42.059 0.071 0.000 0.966 74 L HN 0.398 nan 8.230 nan 0.000 0.454 75 G N 0.123 109.018 108.800 0.158 0.000 2.175 75 G HA2 -0.317 3.640 3.960 -0.004 0.000 0.244 75 G HA3 -0.317 3.640 3.960 -0.004 0.000 0.244 75 G C 0.746 175.723 174.900 0.127 0.000 0.982 75 G CA 0.407 45.593 45.100 0.143 0.000 0.641 75 G HN 0.261 nan 8.290 nan 0.000 0.527 76 L N 1.034 122.314 121.223 0.096 0.000 2.046 76 L HA 0.195 4.533 4.340 -0.004 0.000 0.208 76 L C 2.344 179.308 176.870 0.157 0.000 1.077 76 L CA 3.161 58.070 54.840 0.114 0.000 0.747 76 L CB -0.442 41.663 42.059 0.076 0.000 0.896 76 L HN 0.483 nan 8.230 nan 0.000 0.432 77 E N -1.601 118.679 120.200 0.133 0.000 2.077 77 E HA -0.326 4.021 4.350 -0.004 0.000 0.193 77 E C 2.234 178.926 176.600 0.153 0.000 0.989 77 E CA 1.231 57.704 56.400 0.122 0.000 0.800 77 E CB -0.183 29.574 29.700 0.094 0.000 0.746 77 E HN 0.732 nan 8.360 nan 0.000 0.452 78 H N -0.648 118.482 119.070 0.099 0.000 2.353 78 H HA -0.203 4.351 4.556 -0.004 0.000 0.300 78 H C 1.797 177.186 175.328 0.101 0.000 1.090 78 H CA 2.079 58.188 56.048 0.102 0.000 1.327 78 H CB -0.540 29.309 29.762 0.144 0.000 1.383 78 H HN 0.276 nan 8.280 nan 0.000 0.508 79 Y N 0.760 120.979 120.300 -0.135 0.000 2.207 79 Y HA -0.212 4.336 4.550 -0.004 0.000 0.287 79 Y C 2.228 178.046 175.900 -0.136 0.000 1.156 79 Y CA 1.784 59.773 58.100 -0.184 0.000 1.182 79 Y CB -0.461 37.947 38.460 -0.087 0.000 0.979 79 Y HN 0.253 nan 8.280 nan 0.000 0.521 80 L N -0.495 120.679 121.223 -0.082 0.000 2.079 80 L HA -0.241 4.096 4.340 -0.004 0.000 0.210 80 L C 2.005 178.780 176.870 -0.159 0.000 1.081 80 L CA 1.565 56.331 54.840 -0.123 0.000 0.752 80 L CB -0.629 41.427 42.059 -0.006 0.000 0.896 80 L HN 0.153 nan 8.230 nan 0.000 0.433 81 D N 0.155 120.477 120.400 -0.130 0.000 2.149 81 D HA -0.101 4.536 4.640 -0.004 0.000 0.201 81 D C 2.450 178.640 176.300 -0.183 0.000 0.972 81 D CA 0.965 54.902 54.000 -0.105 0.000 0.835 81 D CB -0.100 40.689 40.800 -0.018 0.000 0.966 81 D HN 0.259 nan 8.370 nan 0.000 0.476 82 L N 0.478 121.500 121.223 -0.335 0.000 2.042 82 L HA -0.151 4.187 4.340 -0.004 0.000 0.210 82 L C 2.601 179.299 176.870 -0.287 0.000 1.076 82 L CA 1.176 55.825 54.840 -0.317 0.000 0.749 82 L CB -0.258 41.570 42.059 -0.385 0.000 0.893 82 L HN -0.037 nan 8.230 nan 0.000 0.432 83 R N -0.169 120.093 120.500 -0.398 0.000 2.081 83 R HA -0.129 4.209 4.340 -0.004 0.000 0.235 83 R C 2.422 178.621 176.300 -0.169 0.000 1.131 83 R CA 1.336 57.251 56.100 -0.308 0.000 0.960 83 R CB -0.489 29.591 30.300 -0.365 0.000 0.856 83 R HN 0.357 nan 8.270 nan 0.000 0.436 84 A N 1.391 124.129 122.820 -0.137 0.000 1.933 84 A HA -0.180 4.138 4.320 -0.004 0.000 0.218 84 A C 1.537 179.088 177.584 -0.056 0.000 1.175 84 A CA 1.671 53.663 52.037 -0.075 0.000 0.628 84 A CB -0.299 18.673 19.000 -0.047 0.000 0.814 84 A HN 0.148 nan 8.150 nan 0.000 0.444 85 D N -0.407 119.955 120.400 -0.063 0.000 2.144 85 D HA -0.098 4.540 4.640 -0.004 0.000 0.200 85 D C 1.970 178.247 176.300 -0.039 0.000 0.978 85 D CA 0.982 54.960 54.000 -0.036 0.000 0.833 85 D CB -0.168 40.614 40.800 -0.029 0.000 0.961 85 D HN 0.372 nan 8.370 nan 0.000 0.470 86 E N 0.578 120.741 120.200 -0.062 0.000 2.072 86 E HA -0.076 4.271 4.350 -0.004 0.000 0.191 86 E C 2.090 178.665 176.600 -0.042 0.000 0.985 86 E CA 0.745 57.114 56.400 -0.052 0.000 0.801 86 E CB -0.251 29.408 29.700 -0.070 0.000 0.750 86 E HN 0.175 nan 8.360 nan 0.000 0.452 87 A N 1.777 124.568 122.820 -0.049 0.000 1.917 87 A HA -0.232 4.085 4.320 -0.004 0.000 0.219 87 A C 1.854 179.424 177.584 -0.023 0.000 1.182 87 A CA 2.080 54.096 52.037 -0.036 0.000 0.633 87 A CB -0.464 18.512 19.000 -0.040 0.000 0.819 87 A HN 0.104 nan 8.150 nan 0.000 0.448 88 D N -0.268 120.120 120.400 -0.020 0.000 2.117 88 D HA 0.024 4.661 4.640 -0.004 0.000 0.198 88 D C 2.291 178.587 176.300 -0.007 0.000 0.982 88 D CA 1.429 55.423 54.000 -0.009 0.000 0.828 88 D CB -0.500 40.299 40.800 -0.002 0.000 0.967 88 D HN 0.408 nan 8.370 nan 0.000 0.464 89 A N 1.157 123.971 122.820 -0.009 0.000 1.883 89 A HA -0.238 4.080 4.320 -0.004 0.000 0.217 89 A C 2.010 179.590 177.584 -0.007 0.000 1.186 89 A CA 1.649 53.682 52.037 -0.006 0.000 0.624 89 A CB -0.485 18.511 19.000 -0.007 0.000 0.822 89 A HN 0.165 nan 8.150 nan 0.000 0.444 90 K N -0.413 119.981 120.400 -0.012 0.000 2.280 90 K HA 0.021 4.338 4.320 -0.004 0.000 0.202 90 K C 1.798 178.393 176.600 -0.009 0.000 1.047 90 K CA 0.859 57.140 56.287 -0.011 0.000 0.942 90 K CB -0.218 32.274 32.500 -0.014 0.000 0.739 90 K HN 0.457 nan 8.250 nan 0.000 0.457 91 A N 0.354 123.168 122.820 -0.009 0.000 2.238 91 A HA 0.190 4.508 4.320 -0.004 0.000 0.208 91 A C 1.412 178.994 177.584 -0.004 0.000 1.177 91 A CA 0.714 52.747 52.037 -0.007 0.000 0.804 91 A CB -0.287 18.709 19.000 -0.008 0.000 0.823 91 A HN 0.375 nan 8.150 nan 0.000 0.482 92 G N -0.649 108.150 108.800 -0.003 0.000 2.143 92 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.248 92 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.248 92 G C 0.091 174.992 174.900 0.003 0.000 0.991 92 G CA 0.293 45.393 45.100 -0.000 0.000 0.689 92 G HN 0.504 nan 8.290 nan 0.000 0.522 93 I N 2.389 122.961 120.570 0.003 0.000 2.436 93 I HA 0.429 4.596 4.170 -0.004 0.000 0.289 93 I C 1.091 177.216 176.117 0.012 0.000 1.083 93 I CA 0.654 61.959 61.300 0.009 0.000 1.372 93 I CB 0.781 38.787 38.000 0.010 0.000 1.408 93 I HN 0.324 nan 8.210 nan 0.000 0.516 94 T N 2.164 116.727 114.554 0.015 0.000 2.907 94 T HA 0.860 5.208 4.350 -0.004 0.000 0.290 94 T C 0.125 174.838 174.700 0.022 0.000 1.066 94 T CA -0.233 61.877 62.100 0.017 0.000 1.012 94 T CB 1.803 70.680 68.868 0.014 0.000 1.184 94 T HN 1.087 nan 8.240 nan 0.000 0.522 95 G N -0.683 108.130 108.800 0.021 0.000 2.796 95 G HA2 0.412 4.369 3.960 -0.004 0.000 0.226 95 G HA3 0.412 4.369 3.960 -0.004 0.000 0.226 95 G C 0.338 175.252 174.900 0.025 0.000 1.381 95 G CA 0.120 45.233 45.100 0.021 0.000 0.867 95 G HN 2.868 nan 8.290 nan 0.000 0.552 96 G N -2.417 106.395 108.800 0.019 0.000 2.719 96 G HA2 0.405 4.363 3.960 -0.004 0.000 0.686 96 G HA3 0.405 4.363 3.960 -0.004 0.000 0.686 96 G C -0.040 174.864 174.900 0.006 0.000 1.201 96 G CA 0.400 45.511 45.100 0.018 0.000 0.768 96 G HN 2.063 nan 8.290 nan 0.000 0.629 97 T N 4.059 118.604 114.554 -0.015 0.000 2.928 97 T HA 0.425 4.772 4.350 -0.004 0.000 0.305 97 T C -1.588 173.133 174.700 0.035 0.000 1.035 97 T CA 0.269 62.357 62.100 -0.020 0.000 1.145 97 T CB 0.725 69.543 68.868 -0.083 0.000 0.963 97 T HN 0.541 nan 8.240 nan 0.000 0.545 98 P HA 0.167 nan 4.420 nan 0.000 0.269 98 P C -0.028 177.328 177.300 0.093 0.000 1.209 98 P CA -0.484 62.661 63.100 0.076 0.000 0.776 98 P CB 0.465 32.219 31.700 0.089 0.000 0.876 99 R N 0.456 121.008 120.500 0.088 0.000 2.615 99 R HA 0.722 5.059 4.340 -0.004 0.000 0.270 99 R C 0.027 176.388 176.300 0.101 0.000 1.081 99 R CA -0.410 55.750 56.100 0.099 0.000 1.154 99 R CB 0.404 30.758 30.300 0.090 0.000 1.063 99 R HN 0.372 nan 8.270 nan 0.000 0.519 100 T N 0.670 115.284 114.554 0.101 0.000 2.645 100 T HA 0.378 4.725 4.350 -0.004 0.000 0.300 100 T C -0.585 174.175 174.700 0.100 0.000 1.210 100 T CA -0.946 61.211 62.100 0.095 0.000 1.034 100 T CB 0.710 69.607 68.868 0.050 0.000 1.537 100 T HN 0.659 nan 8.240 nan 0.000 0.492 101 I N 0.630 121.252 120.570 0.088 0.000 2.696 101 I HA 0.403 4.570 4.170 -0.004 0.000 0.284 101 I C 1.379 177.578 176.117 0.137 0.000 1.129 101 I CA -0.145 61.219 61.300 0.107 0.000 1.410 101 I CB 0.709 38.761 38.000 0.087 0.000 1.399 101 I HN 0.864 nan 8.210 nan 0.000 0.579 102 E N 4.160 124.466 120.200 0.176 0.000 2.106 102 E HA 0.105 4.452 4.350 -0.004 0.000 0.192 102 E C 1.105 177.827 176.600 0.203 0.000 0.984 102 E CA 0.937 57.471 56.400 0.225 0.000 0.806 102 E CB -0.132 29.723 29.700 0.259 0.000 0.750 102 E HN 1.098 nan 8.360 nan 0.000 0.458 103 G N 0.559 109.449 108.800 0.150 0.000 2.855 103 G HA2 -0.207 3.750 3.960 -0.004 0.000 0.352 103 G HA3 -0.207 3.750 3.960 -0.004 0.000 0.352 103 G C -2.086 172.848 174.900 0.057 0.000 1.415 103 G CA -0.113 45.050 45.100 0.104 0.000 0.871 103 G HN 0.268 nan 8.290 nan 0.000 0.543 104 P HA 0.265 nan 4.420 nan 0.000 0.266 104 P C 0.979 178.174 177.300 -0.175 0.000 1.381 104 P CA 0.218 63.283 63.100 -0.059 0.000 0.940 104 P CB 0.084 31.738 31.700 -0.078 0.000 1.435 105 L N -1.264 119.826 121.223 -0.221 0.000 3.014 105 L HA 0.304 4.642 4.340 -0.004 0.000 0.263 105 L C 0.511 177.286 176.870 -0.159 0.000 1.207 105 L CA -0.830 53.791 54.840 -0.364 0.000 1.017 105 L CB -0.295 41.284 42.059 -0.800 0.000 1.360 105 L HN -0.086 nan 8.230 nan 0.000 0.560 106 Y N 1.490 121.535 120.300 -0.425 0.000 2.497 106 Y HA 0.307 4.854 4.550 -0.005 0.000 0.334 106 Y C -0.241 175.379 175.900 -0.468 0.000 1.199 106 Y CA -0.094 57.445 58.100 -0.936 0.000 1.425 106 Y CB 0.793 38.720 38.460 -0.889 0.000 1.291 106 Y HN -0.211 nan 8.280 nan 0.000 0.562 107 V N 6.095 125.231 119.914 -1.296 0.000 2.525 107 V HA 0.634 4.751 4.120 -0.004 0.000 0.299 107 V C -0.218 175.211 176.094 -1.109 0.000 1.034 107 V CA -0.922 60.776 62.300 -1.004 0.000 0.863 107 V CB 1.082 32.396 31.823 -0.849 0.000 0.999 107 V HN 1.038 nan 8.190 nan 0.000 0.423 108 A N 3.008 125.400 122.820 -0.714 0.000 2.371 108 A HA 0.710 5.028 4.320 -0.004 0.000 0.257 108 A C 1.225 178.744 177.584 -0.109 0.000 1.089 108 A CA 0.541 52.381 52.037 -0.329 0.000 0.794 108 A CB 0.416 19.390 19.000 -0.044 0.000 1.029 108 A HN 2.266 nan 8.150 nan 0.000 0.488 109 G N -0.479 108.221 108.800 -0.166 0.000 2.143 109 G HA2 0.265 4.222 3.960 -0.004 0.000 0.175 109 G HA3 0.265 4.222 3.960 -0.004 0.000 0.175 109 G C 0.437 174.773 174.900 -0.940 0.000 1.004 109 G CA 0.138 45.060 45.100 -0.297 0.000 0.671 109 G HN 2.003 nan 8.290 nan 0.000 0.512 110 A N 0.378 122.657 122.820 -0.902 0.000 2.425 110 A HA 0.659 4.977 4.320 -0.004 0.000 0.242 110 A C -1.335 175.891 177.584 -0.598 0.000 1.077 110 A CA -0.547 50.845 52.037 -1.075 0.000 0.781 110 A CB -0.085 18.699 19.000 -0.360 0.000 1.020 110 A HN 0.181 nan 8.150 nan 0.000 0.494 111 P HA 0.088 nan 4.420 nan 0.000 0.262 111 P C -0.374 176.844 177.300 -0.138 0.000 1.182 111 P CA 0.402 63.362 63.100 -0.232 0.000 0.761 111 P CB 0.419 32.036 31.700 -0.139 0.000 0.795 112 E N 2.061 122.204 120.200 -0.094 0.000 2.191 112 E HA 0.526 4.874 4.350 -0.004 0.000 0.274 112 E C -0.811 175.783 176.600 -0.010 0.000 0.948 112 E CA -0.601 55.773 56.400 -0.043 0.000 0.802 112 E CB 0.862 30.541 29.700 -0.035 0.000 1.137 112 E HN 0.513 nan 8.360 nan 0.000 0.397 113 S N 1.307 117.016 115.700 0.016 0.000 2.625 113 S HA 0.462 4.929 4.470 -0.004 0.000 0.271 113 S C -1.057 173.583 174.600 0.068 0.000 1.161 113 S CA -0.949 57.279 58.200 0.046 0.000 0.820 113 S CB 1.388 64.627 63.200 0.065 0.000 1.137 113 S HN 0.248 nan 8.310 nan 0.000 0.470 114 V N 1.987 121.953 119.914 0.086 0.000 2.383 114 V HA 0.649 4.766 4.120 -0.004 0.000 0.275 114 V C 1.508 177.686 176.094 0.139 0.000 1.036 114 V CA 0.664 63.022 62.300 0.097 0.000 0.889 114 V CB -0.096 31.773 31.823 0.077 0.000 0.985 114 V HN 1.755 nan 8.190 nan 0.000 0.459 115 G N 4.919 113.812 108.800 0.154 0.000 2.396 115 G HA2 -0.308 3.650 3.960 -0.004 0.000 0.242 115 G HA3 -0.308 3.650 3.960 -0.004 0.000 0.242 115 G C -0.113 174.945 174.900 0.262 0.000 1.069 115 G CA 0.930 46.145 45.100 0.191 0.000 0.633 115 G HN 0.920 nan 8.290 nan 0.000 0.517 116 F N 1.070 121.074 119.950 0.090 0.000 2.608 116 F HA 0.720 5.244 4.527 -0.004 0.000 0.309 116 F C -0.571 175.273 175.800 0.075 0.000 1.103 116 F CA -0.016 58.033 58.000 0.082 0.000 0.954 116 F CB 1.813 40.843 39.000 0.051 0.000 1.267 116 F HN 0.850 nan 8.300 nan 0.000 0.444 117 A N 5.159 127.448 122.820 -0.884 0.000 2.520 117 A HA 0.690 5.008 4.320 -0.004 0.000 0.298 117 A C -1.612 175.477 177.584 -0.824 0.000 1.051 117 A CA -0.881 50.815 52.037 -0.569 0.000 0.690 117 A CB 1.685 20.560 19.000 -0.209 0.000 1.281 117 A HN 0.900 nan 8.150 nan 0.000 0.402 118 R N 2.736 123.041 120.500 -0.325 0.000 2.221 118 R HA 0.521 4.858 4.340 -0.004 0.000 0.327 118 R C 0.376 176.635 176.300 -0.070 0.000 1.033 118 R CA -0.401 55.618 56.100 -0.134 0.000 0.887 118 R CB 0.493 30.846 30.300 0.088 0.000 1.057 118 R HN 0.866 nan 8.270 nan 0.000 0.455 119 M N 1.841 121.407 119.600 -0.057 0.000 2.435 119 M HA -0.002 4.475 4.480 -0.004 0.000 0.265 119 M C 0.267 176.553 176.300 -0.022 0.000 1.104 119 M CA 0.692 55.971 55.300 -0.035 0.000 1.140 119 M CB 0.097 32.685 32.600 -0.020 0.000 1.372 119 M HN 0.607 nan 8.290 nan 0.000 0.456 120 D N 0.064 120.464 120.400 0.000 0.000 2.268 120 D HA 0.078 4.716 4.640 -0.004 0.000 0.249 120 D C -0.442 175.868 176.300 0.017 0.000 1.008 120 D CA -0.307 53.695 54.000 0.005 0.000 0.939 120 D CB 1.077 41.890 40.800 0.022 0.000 1.170 120 D HN 0.093 nan 8.370 nan 0.000 0.468 121 D N -0.751 119.657 120.400 0.014 0.000 2.339 121 D HA 0.122 4.759 4.640 -0.004 0.000 0.217 121 D C 1.535 177.847 176.300 0.020 0.000 1.050 121 D CA 0.324 54.336 54.000 0.019 0.000 0.856 121 D CB -0.188 40.621 40.800 0.015 0.000 0.922 121 D HN 0.791 nan 8.370 nan 0.000 0.518 122 G N 0.547 109.360 108.800 0.022 0.000 2.184 122 G HA2 -0.382 3.576 3.960 -0.004 0.000 0.264 122 G HA3 -0.382 3.576 3.960 -0.004 0.000 0.264 122 G C 1.180 176.090 174.900 0.018 0.000 0.975 122 G CA 0.929 46.043 45.100 0.023 0.000 0.642 122 G HN 0.704 nan 8.290 nan 0.000 0.536 123 S N -0.563 115.145 115.700 0.013 0.000 2.507 123 S HA 0.117 4.585 4.470 -0.004 0.000 0.235 123 S C 1.254 175.860 174.600 0.010 0.000 0.988 123 S CA 1.427 59.632 58.200 0.009 0.000 0.944 123 S CB 0.020 63.222 63.200 0.003 0.000 0.762 123 S HN 0.612 nan 8.310 nan 0.000 0.526 124 E N 1.188 121.396 120.200 0.013 0.000 2.624 124 E HA 0.139 4.487 4.350 -0.004 0.000 0.210 124 E C 1.188 177.801 176.600 0.022 0.000 0.997 124 E CA 0.352 56.761 56.400 0.015 0.000 0.999 124 E CB 0.526 30.235 29.700 0.015 0.000 1.040 124 E HN 0.729 nan 8.360 nan 0.000 0.469 125 S N 0.563 116.277 115.700 0.023 0.000 2.442 125 S HA -0.131 4.337 4.470 -0.004 0.000 0.236 125 S C 1.203 175.820 174.600 0.028 0.000 1.007 125 S CA 0.899 59.116 58.200 0.029 0.000 0.965 125 S CB -0.012 63.205 63.200 0.028 0.000 0.773 125 S HN 0.087 nan 8.310 nan 0.000 0.504 126 D N 1.769 122.182 120.400 0.023 0.000 2.328 126 D HA 0.127 4.765 4.640 -0.004 0.000 0.221 126 D C 1.249 177.561 176.300 0.020 0.000 1.072 126 D CA 0.455 54.468 54.000 0.021 0.000 0.850 126 D CB 0.217 41.028 40.800 0.017 0.000 0.922 126 D HN 0.833 nan 8.370 nan 0.000 0.516 127 K N -0.994 119.418 120.400 0.021 0.000 2.554 127 K HA 0.263 4.581 4.320 -0.004 0.000 0.211 127 K C -0.178 176.435 176.600 0.022 0.000 1.226 127 K CA -0.241 56.057 56.287 0.019 0.000 1.025 127 K CB 1.405 33.913 32.500 0.015 0.000 1.021 127 K HN -0.083 nan 8.250 nan 0.000 0.600 128 V N 1.286 121.216 119.914 0.027 0.000 3.087 128 V HA 0.279 4.396 4.120 -0.004 0.000 0.306 128 V C -1.704 174.415 176.094 0.041 0.000 1.187 128 V CA -0.816 61.502 62.300 0.031 0.000 0.999 128 V CB 2.238 34.079 31.823 0.030 0.000 1.049 128 V HN 0.201 nan 8.190 nan 0.000 0.431 129 D N 2.662 123.088 120.400 0.044 0.000 2.414 129 D HA 0.254 4.892 4.640 -0.004 0.000 0.242 129 D C 0.172 176.519 176.300 0.079 0.000 1.129 129 D CA 0.423 54.461 54.000 0.063 0.000 0.885 129 D CB 1.212 42.047 40.800 0.059 0.000 1.198 129 D HN 0.620 nan 8.370 nan 0.000 0.437 130 T N 1.827 116.447 114.554 0.110 0.000 2.919 130 T HA 0.306 4.653 4.350 -0.004 0.000 0.302 130 T C 0.033 174.829 174.700 0.160 0.000 1.031 130 T CA -0.262 61.910 62.100 0.120 0.000 1.127 130 T CB 0.443 69.384 68.868 0.122 0.000 0.952 130 T HN 0.141 nan 8.240 nan 0.000 0.540 131 L N 4.437 125.732 121.223 0.121 0.000 2.385 131 L HA 0.657 4.995 4.340 -0.004 0.000 0.273 131 L C -1.224 175.707 176.870 0.101 0.000 0.990 131 L CA -0.536 54.381 54.840 0.130 0.000 0.821 131 L CB 1.261 43.356 42.059 0.060 0.000 1.279 131 L HN 0.612 nan 8.230 nan 0.000 0.412 132 I N 5.879 126.530 120.570 0.136 0.000 2.377 132 I HA 0.434 4.602 4.170 -0.004 0.000 0.293 132 I C -0.553 175.505 176.117 -0.098 0.000 0.987 132 I CA -0.420 60.907 61.300 0.046 0.000 1.185 132 I CB 1.544 39.612 38.000 0.114 0.000 1.341 132 I HN 0.523 nan 8.210 nan 0.000 0.455 133 I N 6.682 127.222 120.570 -0.050 0.000 2.404 133 I HA 0.383 4.550 4.170 -0.004 0.000 0.293 133 I C -0.312 175.735 176.117 -0.116 0.000 0.992 133 I CA -0.396 60.871 61.300 -0.055 0.000 1.149 133 I CB 1.571 39.718 38.000 0.246 0.000 1.315 133 I HN 0.629 nan 8.210 nan 0.000 0.446 134 E N 4.792 124.841 120.200 -0.252 0.000 2.383 134 E HA 0.865 5.212 4.350 -0.004 0.000 0.275 134 E C -1.132 175.189 176.600 -0.464 0.000 0.918 134 E CA -1.009 55.135 56.400 -0.426 0.000 0.764 134 E CB 2.919 32.514 29.700 -0.175 0.000 1.252 134 E HN 0.685 nan 8.360 nan 0.000 0.449 135 G N 0.351 108.658 108.800 -0.822 0.000 2.559 135 G HA2 0.542 4.499 3.960 -0.004 0.000 0.291 135 G HA3 0.542 4.499 3.960 -0.004 0.000 0.291 135 G C -1.158 173.672 174.900 -0.116 0.000 1.424 135 G CA -0.317 44.607 45.100 -0.293 0.000 0.786 135 G HN 0.709 nan 8.290 nan 0.000 0.485 136 T N -2.085 112.486 114.554 0.028 0.000 2.856 136 T HA 0.681 5.028 4.350 -0.004 0.000 0.283 136 T C -0.637 174.115 174.700 0.087 0.000 1.008 136 T CA -0.706 61.435 62.100 0.068 0.000 0.997 136 T CB 1.783 70.662 68.868 0.018 0.000 0.992 136 T HN 0.675 nan 8.240 nan 0.000 0.454 137 V N 3.955 123.924 119.914 0.093 0.000 2.394 137 V HA 0.700 4.817 4.120 -0.004 0.000 0.282 137 V C 0.686 176.751 176.094 -0.047 0.000 1.031 137 V CA -0.485 61.827 62.300 0.020 0.000 0.881 137 V CB 1.027 32.867 31.823 0.028 0.000 0.982 137 V HN 1.288 nan 8.190 nan 0.000 0.451 138 T N 0.194 114.697 114.554 -0.085 0.000 2.887 138 T HA 0.626 4.974 4.350 -0.004 0.000 0.292 138 T C -0.659 173.964 174.700 -0.129 0.000 1.087 138 T CA -0.908 61.139 62.100 -0.089 0.000 1.009 138 T CB 2.072 70.914 68.868 -0.043 0.000 1.203 138 T HN 0.628 nan 8.240 nan 0.000 0.518 139 D N -0.298 120.056 120.400 -0.076 0.000 2.447 139 D HA 0.194 4.832 4.640 -0.004 0.000 0.265 139 D C 1.647 177.969 176.300 0.037 0.000 1.250 139 D CA 0.122 54.137 54.000 0.024 0.000 1.046 139 D CB -0.316 40.598 40.800 0.190 0.000 1.095 139 D HN 0.711 nan 8.370 nan 0.000 0.555 140 T N -3.520 111.078 114.554 0.073 0.000 3.051 140 T HA -0.119 4.229 4.350 -0.004 0.000 0.269 140 T C 0.926 175.645 174.700 0.030 0.000 1.127 140 T CA 0.985 63.110 62.100 0.042 0.000 1.107 140 T CB -0.560 68.336 68.868 0.046 0.000 0.898 140 T HN 0.667 nan 8.240 nan 0.000 0.517 141 E N 0.851 121.073 120.200 0.037 0.000 2.451 141 E HA 0.446 4.794 4.350 -0.004 0.000 0.194 141 E C 1.391 178.002 176.600 0.019 0.000 1.027 141 E CA -0.068 56.348 56.400 0.026 0.000 0.914 141 E CB -0.242 29.475 29.700 0.029 0.000 1.054 141 E HN 0.488 nan 8.360 nan 0.000 0.461 142 G N 1.634 110.442 108.800 0.013 0.000 2.159 142 G HA2 -0.300 3.657 3.960 -0.004 0.000 0.256 142 G HA3 -0.300 3.657 3.960 -0.004 0.000 0.256 142 G C -0.367 174.537 174.900 0.007 0.000 0.977 142 G CA -0.000 45.102 45.100 0.003 0.000 0.652 142 G HN 0.401 nan 8.290 nan 0.000 0.531 143 N N 0.687 119.398 118.700 0.018 0.000 2.470 143 N HA 0.474 5.211 4.740 -0.004 0.000 0.268 143 N C 0.756 176.270 175.510 0.007 0.000 1.136 143 N CA -0.099 52.964 53.050 0.022 0.000 0.961 143 N CB 0.839 39.352 38.487 0.044 0.000 1.067 143 N HN 0.635 nan 8.380 nan 0.000 0.468 144 I N -0.014 120.560 120.570 0.007 0.000 2.892 144 I HA 0.206 4.373 4.170 -0.004 0.000 0.287 144 I C -0.397 175.714 176.117 -0.011 0.000 1.205 144 I CA 0.162 61.461 61.300 -0.002 0.000 1.409 144 I CB 0.264 38.272 38.000 0.013 0.000 1.367 144 I HN 0.396 nan 8.210 nan 0.000 0.597 145 I N 4.300 124.848 120.570 -0.037 0.000 2.411 145 I HA 0.350 4.517 4.170 -0.004 0.000 0.284 145 I C -0.085 176.029 176.117 -0.004 0.000 1.012 145 I CA -0.515 60.752 61.300 -0.054 0.000 1.119 145 I CB 1.278 39.155 38.000 -0.205 0.000 1.261 145 I HN 0.734 nan 8.210 nan 0.000 0.448 146 E N 5.025 125.239 120.200 0.025 0.000 2.283 146 E HA 0.419 4.767 4.350 -0.004 0.000 0.278 146 E C 0.979 177.606 176.600 0.045 0.000 1.027 146 E CA 0.216 56.640 56.400 0.041 0.000 0.843 146 E CB 1.092 30.818 29.700 0.044 0.000 1.062 146 E HN 0.858 nan 8.360 nan 0.000 0.401 147 G N 2.628 111.460 108.800 0.053 0.000 2.143 147 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.249 147 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.249 147 G C 0.309 175.240 174.900 0.051 0.000 0.981 147 G CA 0.057 45.189 45.100 0.053 0.000 0.665 147 G HN 0.843 nan 8.290 nan 0.000 0.528 148 A N -0.100 122.746 122.820 0.043 0.000 2.540 148 A HA 0.507 4.824 4.320 -0.004 0.000 0.239 148 A C 0.687 178.303 177.584 0.053 0.000 1.061 148 A CA 1.101 53.159 52.037 0.036 0.000 0.758 148 A CB 0.282 19.285 19.000 0.004 0.000 0.991 148 A HN 0.658 nan 8.150 nan 0.000 0.502 149 K N 2.701 123.136 120.400 0.058 0.000 2.263 149 K HA 0.446 4.763 4.320 -0.004 0.000 0.282 149 K C -1.271 175.380 176.600 0.085 0.000 1.089 149 K CA -0.297 56.031 56.287 0.068 0.000 0.907 149 K CB 0.509 33.049 32.500 0.067 0.000 1.148 149 K HN 0.411 nan 8.250 nan 0.000 0.470 150 V N 5.416 125.363 119.914 0.055 0.000 2.318 150 V HA 0.171 4.288 4.120 -0.004 0.000 0.271 150 V C -0.365 175.756 176.094 0.044 0.000 1.030 150 V CA -0.616 61.697 62.300 0.022 0.000 0.844 150 V CB 0.929 32.642 31.823 -0.184 0.000 1.015 150 V HN 0.761 nan 8.190 nan 0.000 0.460 151 E N 3.859 124.157 120.200 0.163 0.000 2.156 151 E HA 0.571 4.919 4.350 -0.004 0.000 0.279 151 E C -0.750 175.962 176.600 0.187 0.000 0.965 151 E CA -0.510 56.034 56.400 0.241 0.000 0.789 151 E CB 2.283 32.257 29.700 0.457 0.000 1.098 151 E HN 0.582 nan 8.360 nan 0.000 0.397 152 V N 0.576 120.556 119.914 0.110 0.000 2.656 152 V HA 0.789 4.906 4.120 -0.004 0.000 0.307 152 V C -1.041 175.225 176.094 0.287 0.000 1.051 152 V CA -1.060 61.197 62.300 -0.071 0.000 0.893 152 V CB 0.516 32.131 31.823 -0.347 0.000 0.999 152 V HN 0.799 nan 8.190 nan 0.000 0.426 153 W N 3.640 124.931 121.300 -0.016 0.000 3.127 153 W HA 0.953 5.611 4.660 -0.004 0.000 0.330 153 W C -1.024 175.618 176.519 0.204 0.000 1.187 153 W CA -0.667 56.715 57.345 0.061 0.000 1.198 153 W CB 1.076 30.608 29.460 0.121 0.000 1.408 153 W HN 1.147 nan 8.180 nan 0.000 0.529 154 H N 0.462 119.602 119.070 0.117 0.000 2.967 154 H HA 0.775 5.328 4.556 -0.004 0.000 0.318 154 H C -1.354 173.611 175.328 -0.605 0.000 1.375 154 H CA -0.995 54.924 56.048 -0.215 0.000 1.132 154 H CB 0.636 30.223 29.762 -0.291 0.000 1.848 154 H HN 0.851 nan 8.280 nan 0.000 0.524 155 A N 1.385 123.806 122.820 -0.665 0.000 2.322 155 A HA 0.370 4.687 4.320 -0.004 0.000 0.269 155 A C 0.398 177.866 177.584 -0.194 0.000 1.094 155 A CA -0.142 51.454 52.037 -0.734 0.000 0.807 155 A CB -0.113 18.519 19.000 -0.615 0.000 1.047 155 A HN 0.959 nan 8.150 nan 0.000 0.487 156 N N -0.099 118.487 118.700 -0.190 0.000 2.381 156 N HA 0.040 4.777 4.740 -0.004 0.000 0.289 156 N C 1.063 176.555 175.510 -0.029 0.000 1.288 156 N CA 0.269 53.280 53.050 -0.066 0.000 0.960 156 N CB -0.308 38.140 38.487 -0.064 0.000 1.116 156 N HN 0.619 nan 8.380 nan 0.000 0.557 157 S N -1.431 114.265 115.700 -0.007 0.000 2.507 157 S HA -0.002 4.466 4.470 -0.004 0.000 0.235 157 S C 1.447 176.050 174.600 0.005 0.000 0.988 157 S CA 0.330 58.532 58.200 0.004 0.000 0.944 157 S CB -0.638 62.568 63.200 0.010 0.000 0.762 157 S HN 0.516 nan 8.310 nan 0.000 0.526 158 L N 0.462 121.683 121.223 -0.003 0.000 2.640 158 L HA 0.389 4.727 4.340 -0.004 0.000 0.230 158 L C 1.644 178.525 176.870 0.017 0.000 1.123 158 L CA 0.272 55.116 54.840 0.007 0.000 0.900 158 L CB -0.288 41.771 42.059 0.001 0.000 1.146 158 L HN 0.549 nan 8.230 nan 0.000 0.484 159 G N 0.778 109.581 108.800 0.006 0.000 2.137 159 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.237 159 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.237 159 G C -0.187 174.647 174.900 -0.110 0.000 1.002 159 G CA -0.037 45.083 45.100 0.033 0.000 0.702 159 G HN 0.522 nan 8.290 nan 0.000 0.515 160 N N -0.861 117.768 118.700 -0.118 0.000 2.370 160 N HA 0.671 5.408 4.740 -0.004 0.000 0.303 160 N C -0.863 174.581 175.510 -0.109 0.000 1.103 160 N CA -0.719 52.289 53.050 -0.071 0.000 0.848 160 N CB 1.145 39.624 38.487 -0.014 0.000 1.235 160 N HN 0.191 nan 8.380 nan 0.000 0.496 161 Y N 0.441 120.714 120.300 -0.044 0.000 2.387 161 Y HA 0.257 4.804 4.550 -0.004 0.000 0.336 161 Y C 0.927 176.889 175.900 0.103 0.000 1.067 161 Y CA -0.820 57.310 58.100 0.050 0.000 1.114 161 Y CB 1.321 39.857 38.460 0.126 0.000 1.208 161 Y HN 0.511 nan 8.280 nan 0.000 0.458 162 S N 2.224 118.038 115.700 0.191 0.000 2.580 162 S HA 0.072 4.539 4.470 -0.004 0.000 0.266 162 S C 0.537 175.203 174.600 0.111 0.000 1.354 162 S CA 0.289 58.540 58.200 0.086 0.000 1.008 162 S CB 0.481 63.681 63.200 0.001 0.000 0.898 162 S HN 0.975 nan 8.310 nan 0.000 0.555 163 F N -0.036 119.749 119.950 -0.276 0.000 2.544 163 F HA -0.350 4.175 4.527 -0.003 0.000 0.702 163 F C 0.837 176.325 175.800 -0.521 0.000 0.487 163 F CA 2.101 59.794 58.000 -0.512 0.000 0.774 163 F CB -1.769 36.767 39.000 -0.774 0.000 1.639 163 F HN 0.569 nan 8.300 nan 0.000 0.268 164 F N 0.928 120.890 119.950 0.019 0.000 2.146 164 F HA 0.033 4.557 4.527 -0.005 0.000 0.298 164 F C 1.366 177.107 175.800 -0.100 0.000 1.096 164 F CA 1.376 59.341 58.000 -0.058 0.000 1.275 164 F CB -0.548 38.471 39.000 0.032 0.000 1.008 164 F HN 0.075 nan 8.300 nan 0.000 0.480 165 D N 0.684 121.142 120.400 0.097 0.000 2.411 165 D HA 0.090 4.728 4.640 -0.004 0.000 0.225 165 D C 0.694 176.954 176.300 -0.068 0.000 1.156 165 D CA 0.037 54.046 54.000 0.015 0.000 0.874 165 D CB 0.586 41.410 40.800 0.041 0.000 1.034 165 D HN 0.090 nan 8.370 nan 0.000 0.502 166 K N 1.192 121.525 120.400 -0.111 0.000 2.439 166 K HA -0.086 4.232 4.320 -0.004 0.000 0.197 166 K C 1.856 178.396 176.600 -0.101 0.000 1.041 166 K CA 0.730 56.926 56.287 -0.151 0.000 0.970 166 K CB 0.175 32.570 32.500 -0.176 0.000 0.773 166 K HN 0.439 nan 8.250 nan 0.000 0.479 167 S N 0.432 116.091 115.700 -0.068 0.000 2.447 167 S HA -0.123 4.344 4.470 -0.004 0.000 0.233 167 S C 0.804 175.377 174.600 -0.044 0.000 1.006 167 S CA 0.403 58.574 58.200 -0.049 0.000 0.957 167 S CB -0.057 63.123 63.200 -0.034 0.000 0.773 167 S HN 0.224 nan 8.310 nan 0.000 0.507 168 Q N 2.206 121.978 119.800 -0.047 0.000 2.306 168 Q HA 0.394 4.732 4.340 -0.004 0.000 0.241 168 Q C 0.064 176.036 176.000 -0.048 0.000 0.948 168 Q CA -0.354 55.425 55.803 -0.039 0.000 0.886 168 Q CB 1.190 29.909 28.738 -0.033 0.000 1.227 168 Q HN 0.590 nan 8.270 nan 0.000 0.457 169 S N 1.216 116.898 115.700 -0.030 0.000 2.568 169 S HA 0.036 4.504 4.470 -0.004 0.000 0.282 169 S C -0.165 174.414 174.600 -0.035 0.000 1.338 169 S CA -0.904 57.282 58.200 -0.023 0.000 1.045 169 S CB 0.478 63.679 63.200 0.001 0.000 0.873 169 S HN 0.402 nan 8.310 nan 0.000 0.516 170 D N 1.276 121.650 120.400 -0.043 0.000 2.525 170 D HA -0.005 4.632 4.640 -0.004 0.000 0.235 170 D C 0.346 176.661 176.300 0.025 0.000 1.137 170 D CA 0.501 54.444 54.000 -0.095 0.000 0.868 170 D CB -0.313 40.455 40.800 -0.054 0.000 1.180 170 D HN 0.641 nan 8.370 nan 0.000 0.465 171 F N -0.716 119.226 119.950 -0.013 0.000 3.048 171 F HA -0.289 4.236 4.527 -0.003 0.000 0.287 171 F C 0.899 176.677 175.800 -0.037 0.000 0.796 171 F CA 0.280 58.257 58.000 -0.039 0.000 1.111 171 F CB -2.170 36.795 39.000 -0.058 0.000 1.320 171 F HN 0.340 nan 8.300 nan 0.000 0.430 172 N N 1.145 119.884 118.700 0.065 0.000 2.412 172 N HA 0.291 5.029 4.740 -0.004 0.000 0.254 172 N C 0.733 176.232 175.510 -0.020 0.000 1.232 172 N CA 0.761 53.824 53.050 0.020 0.000 0.880 172 N CB 0.249 38.729 38.487 -0.011 0.000 1.076 172 N HN 0.321 nan 8.380 nan 0.000 0.458 173 L N 0.470 121.646 121.223 -0.079 0.000 3.843 173 L HA -0.327 4.011 4.340 -0.004 0.000 0.411 173 L C -0.489 176.312 176.870 -0.114 0.000 1.205 173 L CA 0.624 55.321 54.840 -0.239 0.000 0.945 173 L CB -1.606 40.150 42.059 -0.505 0.000 1.929 173 L HN 0.627 nan 8.230 nan 0.000 0.934 174 R N 0.644 121.167 120.500 0.039 0.000 2.502 174 R HA 0.711 5.048 4.340 -0.004 0.000 0.298 174 R C -0.383 175.962 176.300 0.076 0.000 1.018 174 R CA -0.924 55.258 56.100 0.136 0.000 0.899 174 R CB 1.989 32.437 30.300 0.247 0.000 1.181 174 R HN 0.025 nan 8.270 nan 0.000 0.444 175 R N 1.028 121.560 120.500 0.053 0.000 2.740 175 R HA 0.471 4.808 4.340 -0.004 0.000 0.273 175 R C -0.917 175.395 176.300 0.021 0.000 0.998 175 R CA -0.842 55.258 56.100 -0.001 0.000 0.900 175 R CB 2.488 32.774 30.300 -0.023 0.000 1.223 175 R HN 0.447 nan 8.270 nan 0.000 0.466 176 T N 2.520 117.070 114.554 -0.007 0.000 2.779 176 T HA 0.588 4.936 4.350 -0.004 0.000 0.280 176 T C 0.227 174.937 174.700 0.017 0.000 0.987 176 T CA -0.435 61.679 62.100 0.024 0.000 0.966 176 T CB 0.790 69.670 68.868 0.020 0.000 0.933 176 T HN 0.305 nan 8.240 nan 0.000 0.442 177 I N 4.063 124.650 120.570 0.029 0.000 2.382 177 I HA 0.375 4.543 4.170 -0.004 0.000 0.286 177 I C -0.332 175.827 176.117 0.071 0.000 1.002 177 I CA -0.844 60.489 61.300 0.054 0.000 1.135 177 I CB 1.426 39.477 38.000 0.085 0.000 1.288 177 I HN 0.344 nan 8.210 nan 0.000 0.448 178 L N 5.649 126.919 121.223 0.078 0.000 2.305 178 L HA 0.313 4.651 4.340 -0.004 0.000 0.281 178 L C 0.847 177.782 176.870 0.109 0.000 1.085 178 L CA -0.585 54.303 54.840 0.080 0.000 0.813 178 L CB 1.027 43.124 42.059 0.064 0.000 1.157 178 L HN 0.649 nan 8.230 nan 0.000 0.436 179 T N -1.461 113.160 114.554 0.113 0.000 2.940 179 T HA 0.143 4.490 4.350 -0.004 0.000 0.309 179 T C -0.074 174.689 174.700 0.105 0.000 1.056 179 T CA -1.024 61.158 62.100 0.137 0.000 1.137 179 T CB 0.748 69.694 68.868 0.129 0.000 0.976 179 T HN 0.638 nan 8.240 nan 0.000 0.547 180 D N 1.353 121.820 120.400 0.110 0.000 2.447 180 D HA 0.064 4.701 4.640 -0.004 0.000 0.265 180 D C 1.485 177.824 176.300 0.066 0.000 1.250 180 D CA -0.875 53.176 54.000 0.085 0.000 1.046 180 D CB 0.029 40.882 40.800 0.088 0.000 1.095 180 D HN 0.289 nan 8.370 nan 0.000 0.555 181 V N 0.029 119.975 119.914 0.054 0.000 2.660 181 V HA -0.253 3.865 4.120 -0.004 0.000 0.257 181 V C 0.914 177.032 176.094 0.041 0.000 1.088 181 V CA 2.084 64.411 62.300 0.044 0.000 1.106 181 V CB -1.067 30.778 31.823 0.036 0.000 0.686 181 V HN 0.509 nan 8.190 nan 0.000 0.481 182 N N -0.101 118.626 118.700 0.044 0.000 2.314 182 N HA 0.308 5.046 4.740 -0.004 0.000 0.200 182 N C 1.107 176.642 175.510 0.042 0.000 1.135 182 N CA 0.583 53.656 53.050 0.038 0.000 0.835 182 N CB 0.563 39.070 38.487 0.034 0.000 0.989 182 N HN 0.547 nan 8.380 nan 0.000 0.478 183 G N 0.906 109.737 108.800 0.052 0.000 2.153 183 G HA2 -0.330 3.628 3.960 -0.004 0.000 0.252 183 G HA3 -0.330 3.628 3.960 -0.004 0.000 0.252 183 G C -0.079 174.882 174.900 0.102 0.000 0.994 183 G CA 0.196 45.333 45.100 0.061 0.000 0.698 183 G HN 0.293 nan 8.290 nan 0.000 0.521 184 K N -0.365 120.097 120.400 0.103 0.000 2.110 184 K HA 0.628 4.946 4.320 -0.004 0.000 0.263 184 K C -0.194 176.522 176.600 0.193 0.000 0.975 184 K CA -0.787 55.563 56.287 0.105 0.000 0.895 184 K CB 1.234 33.764 32.500 0.051 0.000 1.060 184 K HN 0.477 nan 8.250 nan 0.000 0.448 185 Y N -1.962 118.402 120.300 0.107 0.000 2.499 185 Y HA 0.693 5.241 4.550 -0.004 0.000 0.347 185 Y C -1.145 174.830 175.900 0.126 0.000 0.987 185 Y CA -1.259 56.911 58.100 0.117 0.000 1.044 185 Y CB 1.313 39.850 38.460 0.128 0.000 1.245 185 Y HN 0.147 nan 8.280 nan 0.000 0.461 186 V N 2.694 122.671 119.914 0.104 0.000 2.686 186 V HA 0.853 4.971 4.120 -0.004 0.000 0.306 186 V C -0.707 175.370 176.094 -0.028 0.000 1.065 186 V CA -0.639 61.679 62.300 0.029 0.000 0.894 186 V CB 1.450 33.400 31.823 0.212 0.000 1.004 186 V HN 1.139 nan 8.190 nan 0.000 0.424 187 A N 4.527 127.338 122.820 -0.015 0.000 2.330 187 A HA 0.865 5.182 4.320 -0.004 0.000 0.313 187 A C -1.182 176.332 177.584 -0.117 0.000 1.124 187 A CA -0.541 51.420 52.037 -0.126 0.000 0.774 187 A CB 1.328 20.364 19.000 0.060 0.000 1.198 187 A HN 0.910 nan 8.150 nan 0.000 0.465 188 L N 2.981 124.063 121.223 -0.235 0.000 2.257 188 L HA 0.769 5.106 4.340 -0.004 0.000 0.290 188 L C 0.191 177.055 176.870 -0.009 0.000 1.044 188 L CA 0.778 55.590 54.840 -0.047 0.000 0.810 188 L CB 1.060 43.172 42.059 0.087 0.000 1.193 188 L HN 0.838 nan 8.230 nan 0.000 0.425 189 T N 2.005 116.587 114.554 0.046 0.000 2.587 189 T HA 0.692 5.039 4.350 -0.004 0.000 0.282 189 T C -0.802 173.958 174.700 0.099 0.000 1.018 189 T CA 0.299 62.457 62.100 0.098 0.000 1.120 189 T CB 1.103 70.100 68.868 0.216 0.000 1.538 189 T HN 0.754 nan 8.240 nan 0.000 0.480 190 T N 0.439 115.075 114.554 0.138 0.000 2.924 190 T HA 0.647 4.995 4.350 -0.004 0.000 0.291 190 T C -0.107 174.612 174.700 0.031 0.000 1.045 190 T CA -0.982 61.174 62.100 0.093 0.000 1.015 190 T CB 1.082 70.005 68.868 0.091 0.000 1.103 190 T HN 0.472 nan 8.240 nan 0.000 0.496 191 M N 3.511 123.116 119.600 0.007 0.000 2.303 191 M HA 0.224 4.701 4.480 -0.004 0.000 0.350 191 M C -2.092 174.159 176.300 -0.081 0.000 1.518 191 M CA -2.073 53.198 55.300 -0.048 0.000 1.070 191 M CB -0.177 32.419 32.600 -0.007 0.000 1.910 191 M HN 0.535 nan 8.290 nan 0.000 0.458 192 P HA 0.214 nan 4.420 nan 0.000 0.275 192 P C -0.568 176.681 177.300 -0.085 0.000 1.228 192 P CA -0.355 62.650 63.100 -0.157 0.000 0.786 192 P CB 1.340 32.843 31.700 -0.328 0.000 0.927 193 V N 2.287 122.181 119.914 -0.033 0.000 2.732 193 V HA 0.637 4.755 4.120 -0.004 0.000 0.310 193 V C 0.755 176.880 176.094 0.053 0.000 1.053 193 V CA -0.414 61.890 62.300 0.007 0.000 0.957 193 V CB 1.608 33.447 31.823 0.026 0.000 1.018 193 V HN 0.799 nan 8.190 nan 0.000 0.452 194 G N 3.828 112.647 108.800 0.032 0.000 2.667 194 G HA2 0.411 4.368 3.960 -0.004 0.000 0.250 194 G HA3 0.411 4.368 3.960 -0.004 0.000 0.250 194 G C -1.084 173.863 174.900 0.079 0.000 1.212 194 G CA 0.475 45.563 45.100 -0.019 0.000 0.874 194 G HN 1.168 nan 8.290 nan 0.000 0.561 195 Y N -2.892 117.417 120.300 0.015 0.000 2.670 195 Y HA 0.726 5.274 4.550 -0.004 0.000 0.334 195 Y C 0.133 175.986 175.900 -0.078 0.000 1.185 195 Y CA -1.163 56.931 58.100 -0.009 0.000 1.053 195 Y CB 0.771 39.265 38.460 0.057 0.000 1.298 195 Y HN 0.842 nan 8.280 nan 0.000 0.459 196 G N -0.383 108.484 108.800 0.111 0.000 2.644 196 G HA2 0.508 4.465 3.960 -0.004 0.000 0.307 196 G HA3 0.508 4.465 3.960 -0.004 0.000 0.307 196 G C -1.127 173.766 174.900 -0.012 0.000 1.250 196 G CA -1.049 44.000 45.100 -0.085 0.000 0.996 196 G HN 0.978 nan 8.290 nan 0.000 0.489 197 C N 0.714 119.895 119.300 -0.199 0.000 2.703 197 C HA 0.231 4.689 4.460 -0.004 0.000 0.411 197 C C -1.717 173.243 174.990 -0.049 0.000 1.290 197 C CA -0.507 58.438 59.018 -0.122 0.000 2.054 197 C CB 0.081 27.698 27.740 -0.205 0.000 2.732 197 C HN 0.452 nan 8.230 nan 0.000 0.650 198 P HA 0.094 nan 4.420 nan 0.000 0.258 198 P C -1.975 175.319 177.300 -0.011 0.000 1.187 198 P CA -0.421 62.675 63.100 -0.008 0.000 0.767 198 P CB -0.052 31.647 31.700 -0.002 0.000 0.770 199 P HA -0.129 nan 4.420 nan 0.000 0.220 199 P C 0.734 178.037 177.300 0.004 0.000 1.148 199 P CA 1.432 64.527 63.100 -0.008 0.000 0.803 199 P CB 0.159 31.856 31.700 -0.005 0.000 0.782 200 E N -0.638 119.567 120.200 0.007 0.000 2.463 200 E HA 0.207 4.555 4.350 -0.004 0.000 0.193 200 E C 1.180 177.792 176.600 0.019 0.000 1.041 200 E CA 0.030 56.438 56.400 0.014 0.000 0.879 200 E CB -0.067 29.639 29.700 0.011 0.000 0.997 200 E HN 0.156 nan 8.360 nan 0.000 0.478 201 G N 0.799 109.610 108.800 0.018 0.000 2.557 201 G HA2 0.182 4.140 3.960 -0.004 0.000 0.292 201 G HA3 0.182 4.140 3.960 -0.004 0.000 0.292 201 G C 1.161 176.087 174.900 0.044 0.000 1.237 201 G CA 0.221 45.332 45.100 0.019 0.000 0.978 201 G HN 0.093 nan 8.290 nan 0.000 0.498 202 T N -3.040 111.533 114.554 0.030 0.000 2.857 202 T HA -0.108 4.240 4.350 -0.004 0.000 0.266 202 T C 2.190 177.017 174.700 0.212 0.000 1.048 202 T CA 1.988 64.133 62.100 0.074 0.000 1.139 202 T CB -0.578 68.173 68.868 -0.195 0.000 0.874 202 T HN 0.323 nan 8.240 nan 0.000 0.455 203 T N 1.740 116.377 114.554 0.139 0.000 2.708 203 T HA -0.118 4.229 4.350 -0.004 0.000 0.266 203 T C 2.059 176.839 174.700 0.134 0.000 1.037 203 T CA 1.618 63.826 62.100 0.180 0.000 1.146 203 T CB -0.459 68.502 68.868 0.155 0.000 0.865 203 T HN 0.344 nan 8.240 nan 0.000 0.435 204 Q N 1.107 120.946 119.800 0.064 0.000 2.119 204 Q HA 0.102 4.440 4.340 -0.004 0.000 0.201 204 Q C 2.311 178.344 176.000 0.055 0.000 0.972 204 Q CA 1.542 57.359 55.803 0.023 0.000 0.847 204 Q CB -0.744 27.986 28.738 -0.013 0.000 0.903 204 Q HN 0.511 nan 8.270 nan 0.000 0.433 205 A N 0.147 123.024 122.820 0.095 0.000 1.892 205 A HA -0.198 4.120 4.320 -0.004 0.000 0.218 205 A C 1.968 179.595 177.584 0.073 0.000 1.188 205 A CA 1.719 53.818 52.037 0.103 0.000 0.631 205 A CB -0.897 18.198 19.000 0.159 0.000 0.822 205 A HN 0.468 nan 8.150 nan 0.000 0.447 206 L N -0.350 120.925 121.223 0.087 0.000 2.044 206 L HA -0.014 4.324 4.340 -0.004 0.000 0.205 206 L C 2.288 179.161 176.870 0.004 0.000 1.075 206 L CA 1.527 56.347 54.840 -0.033 0.000 0.747 206 L CB -0.641 41.359 42.059 -0.098 0.000 0.903 206 L HN 0.402 nan 8.230 nan 0.000 0.435 207 L N -0.126 121.125 121.223 0.046 0.000 2.043 207 L HA -0.274 4.063 4.340 -0.004 0.000 0.212 207 L C 2.336 179.219 176.870 0.022 0.000 1.075 207 L CA 1.314 56.178 54.840 0.039 0.000 0.752 207 L CB -0.911 41.168 42.059 0.034 0.000 0.891 207 L HN 0.383 nan 8.230 nan 0.000 0.432 208 N N 0.039 118.751 118.700 0.021 0.000 2.104 208 N HA -0.167 4.571 4.740 -0.004 0.000 0.190 208 N C 1.738 177.257 175.510 0.014 0.000 1.024 208 N CA 1.117 54.178 53.050 0.019 0.000 0.853 208 N CB -0.211 38.289 38.487 0.022 0.000 1.008 208 N HN 0.246 nan 8.380 nan 0.000 0.424 209 K N 0.788 121.190 120.400 0.002 0.000 2.147 209 K HA 0.017 4.334 4.320 -0.004 0.000 0.205 209 K C 1.721 178.319 176.600 -0.004 0.000 1.049 209 K CA 0.504 56.786 56.287 -0.008 0.000 0.936 209 K CB -0.289 32.191 32.500 -0.033 0.000 0.722 209 K HN 0.316 nan 8.250 nan 0.000 0.446 210 L N 0.013 121.237 121.223 0.002 0.000 2.591 210 L HA 0.113 4.450 4.340 -0.004 0.000 0.228 210 L C 0.940 177.824 176.870 0.023 0.000 1.133 210 L CA 0.284 55.130 54.840 0.011 0.000 0.880 210 L CB -0.375 41.694 42.059 0.017 0.000 1.033 210 L HN 0.307 nan 8.230 nan 0.000 0.450 211 G N 1.101 109.916 108.800 0.025 0.000 2.179 211 G HA2 -0.294 3.663 3.960 -0.004 0.000 0.257 211 G HA3 -0.294 3.663 3.960 -0.004 0.000 0.257 211 G C 0.259 175.187 174.900 0.047 0.000 1.010 211 G CA 0.086 45.207 45.100 0.036 0.000 0.736 211 G HN 0.409 nan 8.290 nan 0.000 0.513 212 R N -0.315 120.206 120.500 0.034 0.000 2.664 212 R HA 0.555 4.893 4.340 -0.004 0.000 0.286 212 R C 0.614 176.917 176.300 0.005 0.000 0.967 212 R CA -0.634 55.473 56.100 0.010 0.000 0.933 212 R CB 0.861 31.158 30.300 -0.004 0.000 1.146 212 R HN 0.651 nan 8.270 nan 0.000 0.468 213 H N -1.218 117.867 119.070 0.025 0.000 2.546 213 H HA 0.360 4.913 4.556 -0.004 0.000 0.365 213 H C 0.587 175.825 175.328 -0.150 0.000 1.220 213 H CA -0.613 55.402 56.048 -0.056 0.000 1.386 213 H CB 0.945 30.680 29.762 -0.046 0.000 1.510 213 H HN 0.728 nan 8.280 nan 0.000 0.591 214 G N 1.458 110.152 108.800 -0.176 0.000 4.222 214 G HA2 0.128 4.086 3.960 -0.004 0.000 0.301 214 G HA3 0.128 4.086 3.960 -0.004 0.000 0.301 214 G C -0.732 173.666 174.900 -0.837 0.000 1.171 214 G CA -0.638 44.022 45.100 -0.734 0.000 0.937 214 G HN 0.708 nan 8.290 nan 0.000 0.557 215 N N 0.492 119.030 118.700 -0.270 0.000 2.487 215 N HA 0.575 5.312 4.740 -0.004 0.000 0.292 215 N C -0.112 175.228 175.510 -0.283 0.000 1.108 215 N CA -0.540 52.215 53.050 -0.492 0.000 0.956 215 N CB 1.369 39.142 38.487 -1.190 0.000 1.176 215 N HN 0.082 nan 8.380 nan 0.000 0.484 216 R N 1.575 121.865 120.500 -0.351 0.000 2.637 216 R HA 0.483 4.820 4.340 -0.004 0.000 0.291 216 R C -2.526 173.636 176.300 -0.231 0.000 0.963 216 R CA -1.835 54.105 56.100 -0.268 0.000 0.901 216 R CB 1.392 31.456 30.300 -0.393 0.000 1.160 216 R HN 0.406 nan 8.270 nan 0.000 0.457 217 P HA -0.028 nan 4.420 nan 0.000 0.272 217 P C -0.312 177.001 177.300 0.021 0.000 1.240 217 P CA -0.326 62.768 63.100 -0.009 0.000 0.791 217 P CB 0.564 32.234 31.700 -0.050 0.000 0.978 218 S N 1.060 116.760 115.700 -0.001 0.000 2.558 218 S HA 0.185 4.653 4.470 -0.004 0.000 0.288 218 S C 0.307 174.881 174.600 -0.043 0.000 1.318 218 S CA 0.096 58.265 58.200 -0.051 0.000 1.056 218 S CB -0.562 62.603 63.200 -0.058 0.000 0.853 218 S HN 0.806 nan 8.310 nan 0.000 0.505 219 H N -1.517 117.414 119.070 -0.232 0.000 2.967 219 H HA 0.624 5.177 4.556 -0.004 0.000 0.318 219 H C -2.029 172.952 175.328 -0.578 0.000 1.375 219 H CA -1.070 54.722 56.048 -0.426 0.000 1.132 219 H CB 0.755 30.245 29.762 -0.453 0.000 1.848 219 H HN 0.536 nan 8.280 nan 0.000 0.524 220 V N 2.171 121.564 119.914 -0.868 0.000 2.531 220 V HA 0.238 4.356 4.120 -0.004 0.000 0.301 220 V C -0.057 175.608 176.094 -0.715 0.000 1.034 220 V CA -0.709 61.101 62.300 -0.816 0.000 0.865 220 V CB 1.578 32.788 31.823 -1.023 0.000 0.995 220 V HN 0.718 nan 8.190 nan 0.000 0.424 221 H N 3.410 122.074 119.070 -0.677 0.000 2.505 221 H HA 0.499 5.053 4.556 -0.004 0.000 0.351 221 H C -1.459 173.346 175.328 -0.872 0.000 1.151 221 H CA 0.088 55.560 56.048 -0.960 0.000 1.339 221 H CB 1.530 29.959 29.762 -2.220 0.000 1.483 221 H HN 0.539 nan 8.280 nan 0.000 0.558 222 Y N 0.942 120.932 120.300 -0.516 0.000 2.421 222 Y HA 0.213 4.760 4.550 -0.005 0.000 0.339 222 Y C -0.818 175.102 175.900 0.033 0.000 0.996 222 Y CA -0.726 57.295 58.100 -0.133 0.000 1.046 222 Y CB 1.179 39.652 38.460 0.022 0.000 1.226 222 Y HN 0.383 nan 8.280 nan 0.000 0.445 223 F N 2.580 122.791 119.950 0.435 0.000 2.436 223 F HA 0.696 5.222 4.527 -0.000 0.000 0.340 223 F C -0.379 175.552 175.800 0.219 0.000 1.113 223 F CA -1.456 56.710 58.000 0.276 0.000 1.022 223 F CB 1.489 40.584 39.000 0.158 0.000 1.128 223 F HN 0.036 nan 8.300 nan 0.000 0.466 224 V N 2.535 122.668 119.914 0.365 0.000 2.531 224 V HA 0.717 4.834 4.120 -0.004 0.000 0.301 224 V C -0.640 175.542 176.094 0.147 0.000 1.034 224 V CA -0.737 61.696 62.300 0.222 0.000 0.865 224 V CB 1.747 33.674 31.823 0.174 0.000 0.995 224 V HN 0.819 nan 8.190 nan 0.000 0.424 225 S N 2.850 118.613 115.700 0.105 0.000 2.588 225 S HA 1.002 5.469 4.470 -0.004 0.000 0.275 225 S C -0.718 173.927 174.600 0.074 0.000 1.130 225 S CA -0.343 57.904 58.200 0.078 0.000 0.855 225 S CB 2.469 65.694 63.200 0.042 0.000 1.116 225 S HN 1.748 nan 8.310 nan 0.000 0.472 226 A N 1.149 124.035 122.820 0.110 0.000 2.589 226 A HA 0.826 5.143 4.320 -0.004 0.000 0.296 226 A C -3.376 174.329 177.584 0.201 0.000 1.062 226 A CA -1.493 50.626 52.037 0.138 0.000 0.686 226 A CB 0.570 19.630 19.000 0.101 0.000 1.282 226 A HN 0.601 nan 8.150 nan 0.000 0.404 227 P HA 0.341 nan 4.420 nan 0.000 0.261 227 P C 1.090 178.468 177.300 0.131 0.000 1.183 227 P CA 2.152 65.320 63.100 0.114 0.000 0.761 227 P CB 0.629 32.378 31.700 0.081 0.000 0.785 228 G N 1.178 109.978 108.800 -0.000 0.000 2.176 228 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.253 228 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.253 228 G C -0.315 174.314 174.900 -0.452 0.000 0.979 228 G CA -0.310 44.663 45.100 -0.212 0.000 0.641 228 G HN 0.468 nan 8.290 nan 0.000 0.530 229 Y N 0.239 120.544 120.300 0.009 0.000 2.509 229 Y HA 0.694 5.242 4.550 -0.002 0.000 0.341 229 Y C 1.017 176.923 175.900 0.009 0.000 1.038 229 Y CA -1.165 56.942 58.100 0.012 0.000 1.089 229 Y CB 1.077 39.549 38.460 0.019 0.000 1.241 229 Y HN 0.066 nan 8.280 nan 0.000 0.468 230 R N 1.719 122.317 120.500 0.164 0.000 2.442 230 R HA 0.165 4.503 4.340 -0.004 0.000 0.291 230 R C -0.289 176.073 176.300 0.104 0.000 1.069 230 R CA -0.622 55.535 56.100 0.095 0.000 1.022 230 R CB 0.626 30.971 30.300 0.074 0.000 0.976 230 R HN 0.518 nan 8.270 nan 0.000 0.443 231 K N 2.581 123.020 120.400 0.065 0.000 2.436 231 K HA 0.048 4.365 4.320 -0.004 0.000 0.275 231 K C -0.703 175.948 176.600 0.085 0.000 0.999 231 K CA -0.223 56.098 56.287 0.057 0.000 0.980 231 K CB 0.467 32.961 32.500 -0.011 0.000 0.919 231 K HN 0.276 nan 8.250 nan 0.000 0.484 232 L N 3.231 124.532 121.223 0.131 0.000 2.341 232 L HA 0.408 4.745 4.340 -0.004 0.000 0.278 232 L C -1.154 175.884 176.870 0.281 0.000 1.005 232 L CA 0.134 55.074 54.840 0.167 0.000 0.818 232 L CB 2.146 44.292 42.059 0.145 0.000 1.259 232 L HN 0.602 nan 8.230 nan 0.000 0.418 233 T N 3.720 118.443 114.554 0.283 0.000 2.770 233 T HA 0.672 5.020 4.350 -0.004 0.000 0.283 233 T C -0.379 174.456 174.700 0.225 0.000 0.988 233 T CA -0.284 62.041 62.100 0.374 0.000 0.957 233 T CB 1.209 70.318 68.868 0.401 0.000 0.930 233 T HN 0.804 nan 8.240 nan 0.000 0.443 234 T N 2.034 116.702 114.554 0.189 0.000 2.671 234 T HA 0.673 5.020 4.350 -0.004 0.000 0.300 234 T C -2.012 172.699 174.700 0.019 0.000 1.238 234 T CA -0.657 61.513 62.100 0.117 0.000 1.020 234 T CB 1.764 70.728 68.868 0.160 0.000 1.503 234 T HN 0.786 nan 8.240 nan 0.000 0.497 235 Q N 0.331 120.086 119.800 -0.074 0.000 2.590 235 Q HA 0.670 5.007 4.340 -0.004 0.000 0.295 235 Q C -1.783 173.981 176.000 -0.393 0.000 0.973 235 Q CA -1.060 54.581 55.803 -0.270 0.000 0.768 235 Q CB 1.449 29.958 28.738 -0.381 0.000 1.479 235 Q HN 0.628 nan 8.270 nan 0.000 0.419 236 F N -0.359 119.261 119.950 -0.551 0.000 2.522 236 F HA 0.685 5.209 4.527 -0.005 0.000 0.324 236 F C -0.827 174.803 175.800 -0.283 0.000 1.077 236 F CA -0.922 56.773 58.000 -0.508 0.000 0.944 236 F CB 1.420 39.957 39.000 -0.771 0.000 1.175 236 F HN 0.451 nan 8.300 nan 0.000 0.468 237 N N 1.961 120.692 118.700 0.050 0.000 2.459 237 N HA 0.559 5.297 4.740 -0.004 0.000 0.288 237 N C -1.151 174.431 175.510 0.120 0.000 1.186 237 N CA -0.524 52.531 53.050 0.008 0.000 0.917 237 N CB 2.460 40.853 38.487 -0.156 0.000 1.219 237 N HN 0.596 nan 8.380 nan 0.000 0.525 238 I N 0.978 121.582 120.570 0.058 0.000 2.378 238 I HA 0.127 4.295 4.170 -0.004 0.000 0.291 238 I C 0.419 176.535 176.117 -0.001 0.000 0.992 238 I CA -0.731 60.600 61.300 0.052 0.000 1.154 238 I CB 1.596 39.633 38.000 0.062 0.000 1.315 238 I HN 0.391 nan 8.210 nan 0.000 0.448 239 E N 3.963 124.166 120.200 0.005 0.000 2.442 239 E HA 0.265 4.613 4.350 -0.004 0.000 0.262 239 E C 0.978 177.583 176.600 0.009 0.000 1.004 239 E CA 1.509 57.919 56.400 0.016 0.000 0.928 239 E CB 0.514 30.235 29.700 0.035 0.000 0.937 239 E HN 0.784 nan 8.360 nan 0.000 0.446 240 G N 3.796 112.605 108.800 0.014 0.000 2.213 240 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.226 240 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.226 240 G C 0.004 174.896 174.900 -0.013 0.000 0.992 240 G CA 0.018 45.121 45.100 0.004 0.000 0.632 240 G HN 0.681 nan 8.290 nan 0.000 0.511 241 D N 0.912 121.298 120.400 -0.023 0.000 2.389 241 D HA 0.206 4.843 4.640 -0.004 0.000 0.247 241 D C 1.374 177.634 176.300 -0.068 0.000 1.128 241 D CA 0.249 54.230 54.000 -0.032 0.000 0.884 241 D CB 0.941 41.726 40.800 -0.025 0.000 1.194 241 D HN 0.405 nan 8.370 nan 0.000 0.441 242 E N 2.865 122.992 120.200 -0.122 0.000 2.130 242 E HA -0.265 4.082 4.350 -0.004 0.000 0.196 242 E C 0.433 176.775 176.600 -0.431 0.000 0.998 242 E CA 1.403 57.619 56.400 -0.306 0.000 0.806 242 E CB 0.022 29.446 29.700 -0.461 0.000 0.738 242 E HN 0.592 nan 8.360 nan 0.000 0.459 243 Y N -0.241 120.010 120.300 -0.081 0.000 2.493 243 Y HA 0.099 4.646 4.550 -0.004 0.000 0.275 243 Y C 1.395 177.228 175.900 -0.112 0.000 1.183 243 Y CA -0.296 57.750 58.100 -0.091 0.000 1.258 243 Y CB 0.251 38.636 38.460 -0.125 0.000 1.108 243 Y HN 0.124 nan 8.280 nan 0.000 0.521 244 L N -0.580 120.603 121.223 -0.065 0.000 2.021 244 L HA -0.207 4.130 4.340 -0.004 0.000 0.215 244 L C 0.838 177.422 176.870 -0.477 0.000 1.074 244 L CA 2.179 56.845 54.840 -0.289 0.000 0.760 244 L CB -0.349 41.514 42.059 -0.327 0.000 0.889 244 L HN 0.355 nan 8.230 nan 0.000 0.433 245 W N -1.474 119.844 121.300 0.030 0.000 3.067 245 W HA 0.265 4.923 4.660 -0.004 0.000 0.417 245 W C 0.515 177.075 176.519 0.069 0.000 1.029 245 W CA -0.344 57.024 57.345 0.038 0.000 1.992 245 W CB 0.313 29.791 29.460 0.029 0.000 1.122 245 W HN 0.111 nan 8.180 nan 0.000 0.681 246 D N 0.293 120.824 120.400 0.217 0.000 2.940 246 D HA -0.026 4.612 4.640 -0.004 0.000 0.366 246 D C -0.757 175.697 176.300 0.256 0.000 1.446 246 D CA -0.125 54.041 54.000 0.277 0.000 0.780 246 D CB -0.167 40.831 40.800 0.330 0.000 1.206 246 D HN -0.187 nan 8.370 nan 0.000 0.454 247 D N 0.026 120.436 120.400 0.018 0.000 2.383 247 D HA -0.039 4.599 4.640 -0.004 0.000 0.252 247 D C 1.397 177.456 176.300 -0.401 0.000 1.166 247 D CA -0.377 53.549 54.000 -0.123 0.000 0.879 247 D CB 0.305 40.953 40.800 -0.252 0.000 1.164 247 D HN 0.290 nan 8.370 nan 0.000 0.462 248 F N 2.962 122.641 119.950 -0.452 0.000 2.408 248 F HA 0.028 4.553 4.527 -0.004 0.000 0.300 248 F C 1.321 176.605 175.800 -0.859 0.000 1.090 248 F CA 0.852 58.443 58.000 -0.683 0.000 1.427 248 F CB 0.132 38.868 39.000 -0.439 0.000 1.070 248 F HN 0.303 nan 8.300 nan 0.000 0.549 249 A N -0.444 121.603 122.820 -1.289 0.000 2.387 249 A HA 0.304 4.622 4.320 -0.004 0.000 0.234 249 A C 0.482 177.760 177.584 -0.510 0.000 1.253 249 A CA -0.230 51.232 52.037 -0.958 0.000 0.894 249 A CB -1.157 17.375 19.000 -0.780 0.000 0.963 249 A HN 0.498 nan 8.150 nan 0.000 0.508 250 F N -2.921 116.855 119.950 -0.289 0.000 3.093 250 F HA -0.327 4.197 4.527 -0.005 0.000 0.287 250 F C 1.473 177.007 175.800 -0.443 0.000 0.882 250 F CA 0.409 58.200 58.000 -0.347 0.000 1.063 250 F CB -1.938 36.803 39.000 -0.431 0.000 1.097 250 F HN 0.300 nan 8.300 nan 0.000 0.604 251 A N -1.660 121.019 122.820 -0.235 0.000 2.095 251 A HA 0.187 4.505 4.320 -0.004 0.000 0.212 251 A C 1.252 178.742 177.584 -0.158 0.000 1.162 251 A CA 0.841 52.776 52.037 -0.171 0.000 0.753 251 A CB -0.101 18.770 19.000 -0.215 0.000 0.840 251 A HN 0.291 nan 8.150 nan 0.000 0.468 252 T N 1.787 116.207 114.554 -0.223 0.000 2.916 252 T HA 0.423 4.770 4.350 -0.004 0.000 0.303 252 T C 0.045 174.687 174.700 -0.098 0.000 1.025 252 T CA 0.385 62.298 62.100 -0.312 0.000 1.142 252 T CB 0.310 68.761 68.868 -0.694 0.000 0.947 252 T HN 0.463 nan 8.240 nan 0.000 0.544 253 R N 1.435 121.922 120.500 -0.022 0.000 2.740 253 R HA 0.319 4.656 4.340 -0.004 0.000 0.273 253 R C -1.383 175.090 176.300 0.289 0.000 0.998 253 R CA -1.185 55.045 56.100 0.217 0.000 0.900 253 R CB 1.247 31.643 30.300 0.161 0.000 1.223 253 R HN 0.481 nan 8.270 nan 0.000 0.466 254 D N 0.554 121.182 120.400 0.380 0.000 2.488 254 D HA 0.172 4.809 4.640 -0.004 0.000 0.238 254 D C 1.335 177.744 176.300 0.182 0.000 1.138 254 D CA 1.982 56.151 54.000 0.281 0.000 0.873 254 D CB 0.918 41.830 40.800 0.187 0.000 1.183 254 D HN 0.790 nan 8.370 nan 0.000 0.458 255 G N 1.601 110.498 108.800 0.162 0.000 2.232 255 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.226 255 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.226 255 G C 0.700 175.703 174.900 0.171 0.000 0.996 255 G CA 0.016 45.194 45.100 0.130 0.000 0.626 255 G HN 0.479 nan 8.290 nan 0.000 0.509 256 L N 1.073 122.402 121.223 0.177 0.000 3.122 256 L HA 0.418 4.755 4.340 -0.004 0.000 0.274 256 L C 0.182 177.130 176.870 0.130 0.000 1.222 256 L CA -0.254 54.709 54.840 0.205 0.000 1.028 256 L CB 1.261 43.394 42.059 0.124 0.000 1.386 256 L HN 0.065 nan 8.230 nan 0.000 0.578 257 V N 0.829 120.814 119.914 0.119 0.000 2.394 257 V HA 0.656 4.773 4.120 -0.004 0.000 0.282 257 V C 0.429 176.569 176.094 0.076 0.000 1.031 257 V CA -0.484 61.858 62.300 0.069 0.000 0.881 257 V CB 1.436 33.306 31.823 0.077 0.000 0.982 257 V HN 0.251 nan 8.190 nan 0.000 0.451 258 A N 3.503 126.338 122.820 0.025 0.000 2.325 258 A HA 0.796 5.113 4.320 -0.004 0.000 0.333 258 A C 0.091 177.644 177.584 -0.053 0.000 1.155 258 A CA -0.506 51.491 52.037 -0.067 0.000 0.814 258 A CB 1.153 19.947 19.000 -0.344 0.000 1.206 258 A HN 0.692 nan 8.150 nan 0.000 0.482 259 T N 2.010 116.538 114.554 -0.044 0.000 2.767 259 T HA 0.517 4.865 4.350 -0.004 0.000 0.288 259 T C 0.313 174.986 174.700 -0.044 0.000 0.963 259 T CA 0.223 62.308 62.100 -0.026 0.000 1.019 259 T CB 1.069 69.935 68.868 -0.002 0.000 0.923 259 T HN 0.980 nan 8.240 nan 0.000 0.468 260 A N 3.851 126.652 122.820 -0.033 0.000 2.376 260 A HA 0.513 4.830 4.320 -0.004 0.000 0.298 260 A C 1.002 178.583 177.584 -0.004 0.000 1.271 260 A CA -0.730 51.294 52.037 -0.022 0.000 0.926 260 A CB -0.384 18.610 19.000 -0.010 0.000 1.141 260 A HN 0.846 nan 8.150 nan 0.000 0.539 261 T N 0.396 114.960 114.554 0.016 0.000 2.904 261 T HA 0.392 4.740 4.350 -0.004 0.000 0.290 261 T C -0.391 174.280 174.700 -0.047 0.000 1.018 261 T CA -0.613 61.483 62.100 -0.007 0.000 1.075 261 T CB 0.943 69.812 68.868 0.003 0.000 0.986 261 T HN 0.509 nan 8.240 nan 0.000 0.523 262 D N 1.506 121.852 120.400 -0.090 0.000 2.256 262 D HA 0.425 5.063 4.640 -0.004 0.000 0.240 262 D C -0.728 175.428 176.300 -0.240 0.000 1.062 262 D CA -0.314 53.600 54.000 -0.142 0.000 0.832 262 D CB 2.065 42.809 40.800 -0.095 0.000 1.135 262 D HN 0.392 nan 8.370 nan 0.000 0.484 263 V N 2.546 122.194 119.914 -0.445 0.000 2.334 263 V HA 0.199 4.317 4.120 -0.004 0.000 0.281 263 V C 1.177 177.030 176.094 -0.402 0.000 1.016 263 V CA -0.404 61.562 62.300 -0.556 0.000 0.832 263 V CB 1.278 32.429 31.823 -1.119 0.000 0.999 263 V HN 0.704 nan 8.190 nan 0.000 0.439 264 T N -0.854 113.578 114.554 -0.204 0.000 3.003 264 T HA 0.105 4.453 4.350 -0.004 0.000 0.261 264 T C 0.419 175.086 174.700 -0.055 0.000 1.003 264 T CA -0.161 61.878 62.100 -0.102 0.000 0.917 264 T CB 0.018 68.845 68.868 -0.068 0.000 1.084 264 T HN 0.526 nan 8.240 nan 0.000 0.522 265 D N 2.185 122.546 120.400 -0.065 0.000 2.412 265 D HA 0.065 4.702 4.640 -0.004 0.000 0.257 265 D C 1.191 177.499 176.300 0.013 0.000 1.217 265 D CA 0.178 54.162 54.000 -0.026 0.000 0.897 265 D CB 0.713 41.493 40.800 -0.033 0.000 1.132 265 D HN 0.290 nan 8.370 nan 0.000 0.493 266 E N 2.731 122.941 120.200 0.017 0.000 2.097 266 E HA -0.284 4.064 4.350 -0.004 0.000 0.196 266 E C 1.828 178.452 176.600 0.041 0.000 1.000 266 E CA 1.314 57.734 56.400 0.033 0.000 0.804 266 E CB -0.025 29.688 29.700 0.022 0.000 0.740 266 E HN 0.679 nan 8.360 nan 0.000 0.454 267 A N 1.218 124.056 122.820 0.029 0.000 1.858 267 A HA -0.263 4.055 4.320 -0.004 0.000 0.216 267 A C 2.076 179.689 177.584 0.048 0.000 1.190 267 A CA 1.878 53.932 52.037 0.029 0.000 0.617 267 A CB -0.484 18.526 19.000 0.016 0.000 0.827 267 A HN 0.175 nan 8.150 nan 0.000 0.443 268 E N 0.182 120.418 120.200 0.061 0.000 2.106 268 E HA -0.118 4.230 4.350 -0.004 0.000 0.192 268 E C 1.699 178.414 176.600 0.192 0.000 0.984 268 E CA 1.298 57.761 56.400 0.105 0.000 0.806 268 E CB -0.411 29.341 29.700 0.086 0.000 0.750 268 E HN 0.635 nan 8.360 nan 0.000 0.458 269 I N 0.365 121.067 120.570 0.219 0.000 2.208 269 I HA -0.304 3.863 4.170 -0.004 0.000 0.245 269 I C 2.357 178.546 176.117 0.120 0.000 1.097 269 I CA 1.174 62.635 61.300 0.269 0.000 1.363 269 I CB -0.419 37.713 38.000 0.220 0.000 1.051 269 I HN 0.211 nan 8.210 nan 0.000 0.413 270 A N 0.502 123.369 122.820 0.079 0.000 1.898 270 A HA -0.231 4.087 4.320 -0.004 0.000 0.216 270 A C 2.433 180.031 177.584 0.023 0.000 1.181 270 A CA 1.533 53.594 52.037 0.040 0.000 0.620 270 A CB -0.630 18.389 19.000 0.031 0.000 0.819 270 A HN 0.310 nan 8.150 nan 0.000 0.442 271 R N -0.729 119.791 120.500 0.033 0.000 2.105 271 R HA -0.125 4.213 4.340 -0.004 0.000 0.239 271 R C 1.716 178.013 176.300 -0.005 0.000 1.135 271 R CA 1.340 57.450 56.100 0.017 0.000 0.967 271 R CB -0.106 30.213 30.300 0.032 0.000 0.861 271 R HN 0.296 nan 8.270 nan 0.000 0.442 272 R N 0.606 121.102 120.500 -0.008 0.000 2.313 272 R HA 0.018 4.356 4.340 -0.004 0.000 0.199 272 R C -0.092 176.153 176.300 -0.092 0.000 0.958 272 R CA 0.336 56.389 56.100 -0.078 0.000 1.047 272 R CB -0.132 30.044 30.300 -0.207 0.000 0.955 272 R HN 0.360 nan 8.270 nan 0.000 0.481 273 E N 0.557 120.725 120.200 -0.053 0.000 2.416 273 E HA -0.197 4.151 4.350 -0.004 0.000 0.249 273 E C -0.685 175.891 176.600 -0.039 0.000 1.124 273 E CA 0.331 56.705 56.400 -0.043 0.000 0.732 273 E CB -1.636 28.030 29.700 -0.057 0.000 1.286 273 E HN 0.255 nan 8.360 nan 0.000 0.394 274 L N -0.054 121.150 121.223 -0.032 0.000 2.298 274 L HA 0.409 4.746 4.340 -0.004 0.000 0.268 274 L C 1.391 178.282 176.870 0.035 0.000 1.010 274 L CA -0.551 54.282 54.840 -0.012 0.000 0.812 274 L CB 0.725 42.750 42.059 -0.057 0.000 1.331 274 L HN 0.046 nan 8.230 nan 0.000 0.450 275 D N -1.051 119.380 120.400 0.052 0.000 2.500 275 D HA 0.068 4.705 4.640 -0.004 0.000 0.218 275 D C -0.117 176.227 176.300 0.073 0.000 1.140 275 D CA 0.021 54.053 54.000 0.054 0.000 0.830 275 D CB 0.840 41.663 40.800 0.038 0.000 1.055 275 D HN 0.559 nan 8.370 nan 0.000 0.512 276 K N 0.002 120.466 120.400 0.107 0.000 2.509 276 K HA 0.624 4.942 4.320 -0.004 0.000 0.266 276 K C -3.301 173.412 176.600 0.188 0.000 0.987 276 K CA -1.807 54.549 56.287 0.114 0.000 0.868 276 K CB 1.657 34.210 32.500 0.089 0.000 1.421 276 K HN -0.385 nan 8.250 nan 0.000 0.444 277 P HA 0.039 nan 4.420 nan 0.000 0.267 277 P C -1.173 176.249 177.300 0.203 0.000 1.201 277 P CA 0.059 63.216 63.100 0.094 0.000 0.775 277 P CB 0.112 31.816 31.700 0.006 0.000 0.854 278 F N -0.981 118.992 119.950 0.037 0.000 2.675 278 F HA 0.707 5.231 4.527 -0.004 0.000 0.324 278 F C -0.714 175.118 175.800 0.054 0.000 1.106 278 F CA -1.353 56.675 58.000 0.047 0.000 0.970 278 F CB 1.188 40.225 39.000 0.062 0.000 1.385 278 F HN -0.137 nan 8.300 nan 0.000 0.489 279 K N 0.881 121.418 120.400 0.228 0.000 2.138 279 K HA 0.298 4.615 4.320 -0.004 0.000 0.263 279 K C -1.501 175.266 176.600 0.279 0.000 0.965 279 K CA -0.488 55.872 56.287 0.122 0.000 0.868 279 K CB 1.379 33.931 32.500 0.088 0.000 1.083 279 K HN 0.824 nan 8.250 nan 0.000 0.443 280 H N 2.856 121.969 119.070 0.072 0.000 2.589 280 H HA 0.463 5.016 4.556 -0.004 0.000 0.351 280 H C -1.121 174.215 175.328 0.014 0.000 1.074 280 H CA -0.632 55.486 56.048 0.117 0.000 1.203 280 H CB 1.028 30.863 29.762 0.122 0.000 1.558 280 H HN 0.488 nan 8.280 nan 0.000 0.522 281 I N 3.762 124.084 120.570 -0.413 0.000 2.465 281 I HA 0.120 4.288 4.170 -0.004 0.000 0.291 281 I C -0.009 175.875 176.117 -0.390 0.000 1.014 281 I CA -0.547 60.549 61.300 -0.339 0.000 1.093 281 I CB 2.209 39.932 38.000 -0.461 0.000 1.267 281 I HN 0.477 nan 8.210 nan 0.000 0.431 282 T N 6.100 120.571 114.554 -0.139 0.000 2.767 282 T HA 0.400 4.747 4.350 -0.004 0.000 0.288 282 T C -0.828 173.881 174.700 0.016 0.000 0.963 282 T CA -0.083 61.996 62.100 -0.034 0.000 1.019 282 T CB 0.501 69.407 68.868 0.064 0.000 0.923 282 T HN 0.297 nan 8.240 nan 0.000 0.468 283 F N 4.775 124.662 119.950 -0.105 0.000 2.902 283 F HA 0.383 4.907 4.527 -0.005 0.000 0.368 283 F C -0.537 175.312 175.800 0.081 0.000 1.202 283 F CA -1.077 56.897 58.000 -0.043 0.000 1.109 283 F CB 0.669 39.648 39.000 -0.036 0.000 1.418 283 F HN 0.369 nan 8.300 nan 0.000 0.527 284 N N 3.478 122.003 118.700 -0.291 0.000 2.513 284 N HA 0.508 5.245 4.740 -0.004 0.000 0.274 284 N C -1.062 174.145 175.510 -0.505 0.000 1.189 284 N CA -0.246 52.655 53.050 -0.247 0.000 0.975 284 N CB 2.321 40.718 38.487 -0.150 0.000 1.157 284 N HN 0.274 nan 8.380 nan 0.000 0.465 285 V N 0.623 120.370 119.914 -0.277 0.000 2.531 285 V HA 0.264 4.381 4.120 -0.004 0.000 0.301 285 V C -0.050 175.954 176.094 -0.150 0.000 1.034 285 V CA -0.790 61.341 62.300 -0.281 0.000 0.865 285 V CB 1.871 33.590 31.823 -0.173 0.000 0.995 285 V HN 0.632 nan 8.190 nan 0.000 0.424 286 E N 4.906 125.026 120.200 -0.134 0.000 2.145 286 E HA 0.607 4.954 4.350 -0.004 0.000 0.270 286 E C -1.483 175.089 176.600 -0.046 0.000 0.906 286 E CA -0.557 55.796 56.400 -0.079 0.000 0.761 286 E CB 1.321 30.987 29.700 -0.058 0.000 1.116 286 E HN 0.619 nan 8.360 nan 0.000 0.408 287 L N 3.921 125.113 121.223 -0.052 0.000 2.322 287 L HA 0.465 4.803 4.340 -0.004 0.000 0.279 287 L C -0.362 176.599 176.870 0.152 0.000 1.036 287 L CA -1.198 53.651 54.840 0.015 0.000 0.807 287 L CB 1.805 43.805 42.059 -0.098 0.000 1.226 287 L HN 0.370 nan 8.230 nan 0.000 0.433 288 V N 2.270 122.298 119.914 0.191 0.000 2.509 288 V HA 0.180 4.298 4.120 -0.004 0.000 0.284 288 V C 0.126 176.359 176.094 0.232 0.000 1.047 288 V CA -0.909 61.498 62.300 0.179 0.000 0.952 288 V CB 1.481 33.360 31.823 0.093 0.000 0.988 288 V HN 0.728 nan 8.190 nan 0.000 0.469 289 K N 2.694 123.161 120.400 0.112 0.000 2.382 289 K HA 0.307 4.624 4.320 -0.004 0.000 0.275 289 K C -0.134 176.398 176.600 -0.113 0.000 1.009 289 K CA -0.466 55.718 56.287 -0.171 0.000 0.970 289 K CB 0.820 33.148 32.500 -0.287 0.000 0.934 289 K HN 0.577 nan 8.250 nan 0.000 0.479 290 E N 2.145 122.243 120.200 -0.170 0.000 2.166 290 E HA 0.182 4.530 4.350 -0.004 0.000 0.279 290 E C -1.112 175.438 176.600 -0.084 0.000 1.095 290 E CA -0.141 56.206 56.400 -0.090 0.000 0.888 290 E CB 0.410 30.061 29.700 -0.083 0.000 1.041 290 E HN 0.643 nan 8.360 nan 0.000 0.414 291 A N 4.169 126.958 122.820 -0.051 0.000 2.311 291 A HA 0.382 4.699 4.320 -0.004 0.000 0.334 291 A C 0.850 178.414 177.584 -0.033 0.000 1.139 291 A CA -0.433 51.578 52.037 -0.043 0.000 0.830 291 A CB 1.072 20.054 19.000 -0.031 0.000 1.234 291 A HN 0.766 nan 8.150 nan 0.000 0.483 292 E N 1.229 121.411 120.200 -0.030 0.000 2.085 292 E HA -0.171 4.176 4.350 -0.004 0.000 0.194 292 E C 1.841 178.430 176.600 -0.019 0.000 0.994 292 E CA 2.306 58.692 56.400 -0.024 0.000 0.801 292 E CB -0.217 29.470 29.700 -0.022 0.000 0.743 292 E HN 0.754 nan 8.360 nan 0.000 0.453 293 A N 0.248 123.057 122.820 -0.017 0.000 2.119 293 A HA 0.242 4.560 4.320 -0.004 0.000 0.217 293 A C 1.313 178.889 177.584 -0.013 0.000 1.153 293 A CA 0.780 52.808 52.037 -0.014 0.000 0.692 293 A CB -0.617 18.375 19.000 -0.012 0.000 0.799 293 A HN 0.322 nan 8.150 nan 0.000 0.458 294 A N 1.205 124.017 122.820 -0.014 0.000 2.488 294 A HA 0.498 4.815 4.320 -0.004 0.000 0.249 294 A C -2.116 175.461 177.584 -0.011 0.000 1.083 294 A CA -1.076 50.955 52.037 -0.011 0.000 0.768 294 A CB -0.420 18.574 19.000 -0.010 0.000 1.017 294 A HN 0.278 nan 8.150 nan 0.000 0.496 295 P HA 0.105 nan 4.420 nan 0.000 0.269 295 P C 0.243 177.538 177.300 -0.009 0.000 1.209 295 P CA -0.138 62.956 63.100 -0.011 0.000 0.776 295 P CB 0.518 32.210 31.700 -0.013 0.000 0.876 296 S N 0.897 116.590 115.700 -0.011 0.000 2.558 296 S HA 0.082 4.549 4.470 -0.004 0.000 0.288 296 S C 1.161 175.757 174.600 -0.006 0.000 1.318 296 S CA 0.240 58.433 58.200 -0.011 0.000 1.056 296 S CB -0.229 62.961 63.200 -0.016 0.000 0.853 296 S HN 0.509 nan 8.310 nan 0.000 0.505 297 S N 2.535 118.235 115.700 -0.001 0.000 2.540 297 S HA 0.311 4.779 4.470 -0.004 0.000 0.218 297 S C 0.036 174.636 174.600 0.000 0.000 0.977 297 S CA -0.519 57.688 58.200 0.010 0.000 0.918 297 S CB -0.047 63.169 63.200 0.028 0.000 0.806 297 S HN 0.762 nan 8.310 nan 0.000 0.496 298 E N 1.038 121.225 120.200 -0.022 0.000 2.231 298 E HA 0.561 4.909 4.350 -0.004 0.000 0.277 298 E C -1.379 175.193 176.600 -0.047 0.000 0.999 298 E CA -0.668 55.699 56.400 -0.055 0.000 0.827 298 E CB 1.942 31.600 29.700 -0.070 0.000 1.101 298 E HN 0.101 nan 8.360 nan 0.000 0.393 299 V N 3.288 123.165 119.914 -0.063 0.000 2.483 299 V HA 0.135 4.253 4.120 -0.004 0.000 0.297 299 V C -0.712 175.351 176.094 -0.052 0.000 1.027 299 V CA -0.900 61.380 62.300 -0.034 0.000 0.855 299 V CB 1.571 33.396 31.823 0.004 0.000 0.995 299 V HN 0.659 nan 8.190 nan 0.000 0.424 300 E N 4.656 124.835 120.200 -0.035 0.000 2.299 300 E HA 0.537 4.885 4.350 -0.004 0.000 0.272 300 E C -0.100 176.495 176.600 -0.008 0.000 1.043 300 E CA -0.159 56.224 56.400 -0.030 0.000 0.895 300 E CB 0.897 30.585 29.700 -0.021 0.000 1.011 300 E HN 0.541 nan 8.360 nan 0.000 0.432 301 R N 2.451 122.949 120.500 -0.003 0.000 2.594 301 R HA 0.234 4.571 4.340 -0.004 0.000 0.265 301 R C -1.173 175.145 176.300 0.029 0.000 1.070 301 R CA -0.918 55.196 56.100 0.022 0.000 0.909 301 R CB 1.392 31.718 30.300 0.042 0.000 1.243 301 R HN 0.515 nan 8.270 nan 0.000 0.455 302 R N 3.175 123.696 120.500 0.036 0.000 2.449 302 R HA 0.167 4.505 4.340 -0.004 0.000 0.296 302 R C -0.791 175.543 176.300 0.058 0.000 1.047 302 R CA 0.459 56.582 56.100 0.039 0.000 1.018 302 R CB 0.518 30.839 30.300 0.036 0.000 0.962 302 R HN 0.508 nan 8.270 nan 0.000 0.428 303 R N 2.634 123.168 120.500 0.057 0.000 2.686 303 R HA 0.406 4.744 4.340 -0.004 0.000 0.283 303 R C -0.751 175.539 176.300 -0.016 0.000 0.978 303 R CA -0.747 55.398 56.100 0.075 0.000 0.897 303 R CB 2.099 32.515 30.300 0.194 0.000 1.192 303 R HN 0.739 nan 8.270 nan 0.000 0.457 304 A N 1.395 124.157 122.820 -0.097 0.000 2.507 304 A HA 0.365 4.682 4.320 -0.004 0.000 0.235 304 A C -0.073 177.259 177.584 -0.421 0.000 1.070 304 A CA 0.241 52.086 52.037 -0.319 0.000 0.768 304 A CB 0.163 18.776 19.000 -0.646 0.000 1.011 304 A HN 0.759 nan 8.150 nan 0.000 0.502 305 S N -0.370 115.078 115.700 -0.421 0.000 2.579 305 S HA 0.900 5.367 4.470 -0.004 0.000 0.272 305 S C -0.556 173.893 174.600 -0.253 0.000 1.141 305 S CA -0.039 57.982 58.200 -0.298 0.000 0.843 305 S CB 1.604 64.731 63.200 -0.122 0.000 1.122 305 S HN 2.461 nan 8.310 nan 0.000 0.468 306 A N 0.000 122.786 122.820 -0.057 0.000 2.254 306 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 306 A CA 0.000 52.069 52.037 0.054 0.000 0.836 306 A CB 0.000 18.916 19.000 -0.140 0.000 0.831 306 A HN 0.000 nan 8.150 nan 0.000 0.486