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 1pwx_1_D DATA FIRST_RESID 2 DATA SEQUENCE STAIVTNVKH FGGMGSALRL SEAGHTVACH DESFKQKDEL EAFAETYPQL DATA SEQUENCE KPMSEQEPAE LIEAVTSAYG QVDVLVSNDI FAPEFQPIDK YAVEDYRGAV DATA SEQUENCE EALQIRPFAL VNAVASQMKK RKSGHIIFIT SATPFGPWKE LSTYTSARAG DATA SEQUENCE ACTLANALSK ELGEYNIPVF AIGPNYLHSE DSPYFYPTEP WKTNPEHVAH DATA SEQUENCE VKKVTALQRL GTQKELGELV AFLASGSCDY LTGQVFWLAG GFPMIERWPG DATA SEQUENCE MP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.609 174.600 0.015 0.000 1.055 2 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 2 S CB 0.000 63.138 63.200 -0.103 0.000 0.593 3 T N 1.203 115.752 114.554 -0.008 0.000 2.797 3 T HA 0.879 5.229 4.350 -0.000 0.000 0.279 3 T C -0.286 174.401 174.700 -0.021 0.000 0.991 3 T CA 0.023 62.133 62.100 0.016 0.000 0.979 3 T CB 1.246 70.146 68.868 0.053 0.000 0.943 3 T HN 1.214 nan 8.240 nan 0.000 0.444 4 A N 3.031 125.852 122.820 0.001 0.000 2.454 4 A HA 0.909 5.228 4.320 -0.000 0.000 0.302 4 A C -1.061 176.527 177.584 0.006 0.000 1.079 4 A CA -0.850 51.191 52.037 0.008 0.000 0.731 4 A CB 1.151 20.182 19.000 0.052 0.000 1.299 4 A HN 0.830 nan 8.150 nan 0.000 0.413 5 I N 0.966 121.543 120.570 0.012 0.000 2.509 5 I HA 0.527 4.697 4.170 -0.000 0.000 0.293 5 I C -1.081 175.049 176.117 0.021 0.000 1.020 5 I CA -1.024 60.283 61.300 0.011 0.000 1.088 5 I CB 2.209 40.213 38.000 0.008 0.000 1.267 5 I HN 0.298 nan 8.210 nan 0.000 0.430 6 V N 3.499 123.427 119.914 0.023 0.000 2.409 6 V HA 0.301 4.421 4.120 -0.000 0.000 0.290 6 V C 0.318 176.425 176.094 0.021 0.000 1.017 6 V CA -0.688 61.623 62.300 0.018 0.000 0.841 6 V CB 1.512 33.341 31.823 0.010 0.000 1.003 6 V HN 0.903 nan 8.190 nan 0.000 0.426 7 T N 1.200 115.759 114.554 0.009 0.000 2.788 7 T HA 0.239 4.589 4.350 -0.000 0.000 0.287 7 T C 0.560 175.301 174.700 0.067 0.000 1.007 7 T CA -0.485 61.637 62.100 0.036 0.000 1.005 7 T CB 0.253 69.046 68.868 -0.126 0.000 1.012 7 T HN 0.670 nan 8.240 nan 0.000 0.530 8 N N 0.085 118.883 118.700 0.162 0.000 2.696 8 N HA -0.142 4.597 4.740 -0.000 0.000 0.271 8 N C 0.630 176.081 175.510 -0.099 0.000 0.997 8 N CA 0.612 53.649 53.050 -0.022 0.000 0.801 8 N CB -0.860 37.638 38.487 0.017 0.000 0.913 8 N HN 0.612 nan 8.380 nan 0.000 0.557 9 V N -0.193 119.574 119.914 -0.245 0.000 3.217 9 V HA -0.049 4.071 4.120 -0.000 0.000 0.264 9 V C 1.805 177.730 176.094 -0.282 0.000 1.135 9 V CA 1.442 63.606 62.300 -0.226 0.000 1.142 9 V CB -0.087 31.594 31.823 -0.236 0.000 0.754 9 V HN 0.333 nan 8.190 nan 0.000 0.484 10 K N -0.818 119.317 120.400 -0.442 0.000 2.404 10 K HA 0.173 4.493 4.320 -0.000 0.000 0.194 10 K C -0.075 176.105 176.600 -0.701 0.000 1.023 10 K CA 0.039 56.007 56.287 -0.532 0.000 1.094 10 K CB 0.122 32.225 32.500 -0.662 0.000 0.841 10 K HN 0.550 nan 8.250 nan 0.000 0.523 11 H N -1.517 117.541 119.070 -0.019 0.000 2.949 11 H HA 0.114 4.669 4.556 -0.000 0.000 0.356 11 H C 0.236 175.660 175.328 0.160 0.000 1.212 11 H CA -0.965 55.119 56.048 0.060 0.000 1.136 11 H CB 0.947 30.701 29.762 -0.013 0.000 1.869 11 H HN -0.212 nan 8.280 nan 0.000 0.556 12 F N 0.782 120.810 119.950 0.129 0.000 2.184 12 F HA -0.305 4.222 4.527 -0.001 0.000 0.318 12 F C 1.578 177.447 175.800 0.115 0.000 0.994 12 F CA 1.930 60.002 58.000 0.120 0.000 0.913 12 F CB -1.290 37.783 39.000 0.121 0.000 4.133 12 F HN 0.738 nan 8.300 nan 0.000 0.138 13 G N 0.849 109.643 108.800 -0.010 0.000 3.262 13 G HA2 0.390 4.349 3.960 -0.000 0.000 0.228 13 G HA3 0.390 4.349 3.960 -0.000 0.000 0.228 13 G C 1.254 176.123 174.900 -0.051 0.000 1.197 13 G CA 0.795 45.818 45.100 -0.127 0.000 0.819 13 G HN 1.109 nan 8.290 nan 0.000 0.531 14 G N 1.516 110.330 108.800 0.024 0.000 2.587 14 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 14 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 14 G C 1.806 176.691 174.900 -0.025 0.000 1.240 14 G CA 1.278 46.373 45.100 -0.007 0.000 0.794 14 G HN 0.288 nan 8.290 nan 0.000 0.580 15 M N 1.194 120.783 119.600 -0.018 0.000 2.073 15 M HA -0.023 4.457 4.480 -0.000 0.000 0.258 15 M C 2.852 179.137 176.300 -0.025 0.000 1.070 15 M CA 1.305 56.591 55.300 -0.024 0.000 1.103 15 M CB -2.019 30.579 32.600 -0.004 0.000 1.321 15 M HN 0.279 nan 8.290 nan 0.000 0.405 16 G N -0.555 108.231 108.800 -0.024 0.000 2.476 16 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 16 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 16 G C 1.774 176.653 174.900 -0.036 0.000 1.164 16 G CA 1.465 46.547 45.100 -0.030 0.000 0.768 16 G HN 0.511 nan 8.290 nan 0.000 0.560 17 S N 0.994 116.670 115.700 -0.039 0.000 2.345 17 S HA 0.063 4.533 4.470 -0.000 0.000 0.220 17 S C 2.769 177.358 174.600 -0.018 0.000 1.031 17 S CA 1.110 59.289 58.200 -0.034 0.000 0.996 17 S CB -0.425 62.754 63.200 -0.035 0.000 0.882 17 S HN 0.577 nan 8.310 nan 0.000 0.445 18 A N 0.616 123.427 122.820 -0.015 0.000 2.067 18 A HA 0.053 4.372 4.320 -0.000 0.000 0.219 18 A C 1.867 179.444 177.584 -0.012 0.000 1.158 18 A CA 0.998 53.033 52.037 -0.003 0.000 0.661 18 A CB -0.295 18.710 19.000 0.008 0.000 0.801 18 A HN 0.362 nan 8.150 nan 0.000 0.452 19 L N -1.701 119.507 121.223 -0.025 0.000 2.357 19 L HA 0.232 4.571 4.340 -0.000 0.000 0.211 19 L C 2.235 179.088 176.870 -0.029 0.000 1.075 19 L CA 1.252 56.080 54.840 -0.021 0.000 0.830 19 L CB -0.771 41.282 42.059 -0.011 0.000 0.996 19 L HN 0.329 nan 8.230 nan 0.000 0.467 20 R N -0.819 119.659 120.500 -0.036 0.000 2.119 20 R HA -0.029 4.311 4.340 -0.000 0.000 0.222 20 R C 1.964 178.210 176.300 -0.090 0.000 1.088 20 R CA 0.968 57.037 56.100 -0.052 0.000 0.984 20 R CB -0.369 29.904 30.300 -0.045 0.000 0.884 20 R HN 0.100 nan 8.270 nan 0.000 0.447 21 L N -0.151 121.025 121.223 -0.078 0.000 2.109 21 L HA 0.006 4.345 4.340 -0.000 0.000 0.207 21 L C 2.220 178.949 176.870 -0.235 0.000 1.086 21 L CA 1.830 56.595 54.840 -0.125 0.000 0.760 21 L CB -0.925 41.158 42.059 0.040 0.000 0.910 21 L HN 0.203 nan 8.230 nan 0.000 0.437 22 S N -0.634 115.002 115.700 -0.107 0.000 2.368 22 S HA -0.186 4.284 4.470 -0.000 0.000 0.224 22 S C 2.172 176.705 174.600 -0.111 0.000 1.029 22 S CA 1.392 59.542 58.200 -0.083 0.000 0.988 22 S CB -0.089 63.097 63.200 -0.024 0.000 0.838 22 S HN 0.533 nan 8.310 nan 0.000 0.462 23 E N 0.819 120.959 120.200 -0.100 0.000 2.085 23 E HA 0.010 4.359 4.350 -0.000 0.000 0.194 23 E C 2.106 178.633 176.600 -0.122 0.000 0.994 23 E CA 1.596 57.946 56.400 -0.083 0.000 0.801 23 E CB -1.342 28.322 29.700 -0.060 0.000 0.743 23 E HN 0.802 nan 8.360 nan 0.000 0.453 24 A N -1.089 121.604 122.820 -0.212 0.000 2.119 24 A HA 0.416 4.736 4.320 -0.000 0.000 0.217 24 A C 2.273 179.677 177.584 -0.300 0.000 1.153 24 A CA 1.602 53.481 52.037 -0.265 0.000 0.692 24 A CB -0.238 18.544 19.000 -0.363 0.000 0.799 24 A HN 1.618 nan 8.150 nan 0.000 0.458 25 G N -1.901 106.719 108.800 -0.299 0.000 2.159 25 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.170 25 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.170 25 G C -0.142 174.765 174.900 0.011 0.000 1.007 25 G CA 0.037 45.064 45.100 -0.121 0.000 0.672 25 G HN 0.638 nan 8.290 nan 0.000 0.507 26 H N 0.358 119.432 119.070 0.006 0.000 2.496 26 H HA 0.643 5.198 4.556 -0.001 0.000 0.342 26 H C 0.039 175.369 175.328 0.003 0.000 1.170 26 H CA -0.214 55.839 56.048 0.007 0.000 1.274 26 H CB 0.797 30.560 29.762 0.001 0.000 1.538 26 H HN 0.024 nan 8.280 nan 0.000 0.542 27 T N 2.278 116.917 114.554 0.142 0.000 2.739 27 T HA 0.227 4.577 4.350 -0.000 0.000 0.298 27 T C 0.230 174.914 174.700 -0.027 0.000 0.929 27 T CA -0.519 61.607 62.100 0.042 0.000 1.014 27 T CB -0.296 68.611 68.868 0.066 0.000 0.914 27 T HN 0.217 nan 8.240 nan 0.000 0.509 28 V N 3.866 123.756 119.914 -0.040 0.000 2.270 28 V HA 0.455 4.574 4.120 -0.000 0.000 0.263 28 V C 0.783 176.819 176.094 -0.096 0.000 1.066 28 V CA -1.169 61.107 62.300 -0.041 0.000 0.857 28 V CB 0.083 31.917 31.823 0.018 0.000 1.099 28 V HN 1.016 nan 8.190 nan 0.000 0.476 29 A N 4.337 127.050 122.820 -0.177 0.000 2.492 29 A HA 0.368 4.688 4.320 -0.000 0.000 0.254 29 A C 0.197 177.781 177.584 0.001 0.000 1.091 29 A CA 0.049 51.988 52.037 -0.163 0.000 0.768 29 A CB -0.153 18.743 19.000 -0.173 0.000 1.028 29 A HN 0.803 nan 8.150 nan 0.000 0.498 30 C N 3.535 122.887 119.300 0.087 0.000 2.417 30 C HA 0.637 5.097 4.460 -0.000 0.000 0.324 30 C C 0.244 175.394 174.990 0.266 0.000 1.240 30 C CA -0.594 58.518 59.018 0.157 0.000 1.632 30 C CB 0.733 28.588 27.740 0.192 0.000 2.241 30 C HN 0.978 nan 8.230 nan 0.000 0.499 31 H N 2.879 121.944 119.070 -0.008 0.000 2.567 31 H HA 0.618 5.173 4.556 -0.001 0.000 0.345 31 H C -1.313 173.701 175.328 -0.524 0.000 1.169 31 H CA 0.173 56.160 56.048 -0.102 0.000 1.227 31 H CB 1.925 31.647 29.762 -0.068 0.000 1.607 31 H HN 0.818 nan 8.280 nan 0.000 0.534 32 D N 0.820 120.338 120.400 -1.470 0.000 2.884 32 D HA 0.029 4.668 4.640 -0.000 0.000 0.255 32 D C 0.628 176.394 176.300 -0.891 0.000 1.142 32 D CA 0.441 53.682 54.000 -1.265 0.000 0.726 32 D CB 0.832 40.522 40.800 -1.850 0.000 1.436 32 D HN 0.755 nan 8.370 nan 0.000 0.441 33 E N 0.534 120.455 120.200 -0.465 0.000 2.058 33 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 33 E C 1.760 178.282 176.600 -0.129 0.000 0.997 33 E CA 2.624 58.898 56.400 -0.209 0.000 0.801 33 E CB -0.909 28.752 29.700 -0.065 0.000 0.746 33 E HN 0.519 nan 8.360 nan 0.000 0.450 34 S N -0.086 115.546 115.700 -0.113 0.000 2.419 34 S HA -0.050 4.420 4.470 -0.000 0.000 0.233 34 S C 1.882 176.607 174.600 0.208 0.000 1.016 34 S CA 1.022 59.255 58.200 0.056 0.000 0.974 34 S CB -0.832 62.431 63.200 0.105 0.000 0.786 34 S HN 0.590 nan 8.310 nan 0.000 0.492 35 F N 1.460 121.334 119.950 -0.127 0.000 2.664 35 F HA 0.060 4.587 4.527 -0.000 0.000 0.297 35 F C 2.509 178.272 175.800 -0.061 0.000 1.164 35 F CA 0.028 57.966 58.000 -0.104 0.000 1.472 35 F CB -0.154 38.746 39.000 -0.166 0.000 1.108 35 F HN 0.191 nan 8.300 nan 0.000 0.596 36 K N 0.720 121.194 120.400 0.123 0.000 2.148 36 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 36 K C 0.416 177.057 176.600 0.068 0.000 1.050 36 K CA 0.959 57.289 56.287 0.072 0.000 0.942 36 K CB -0.154 32.373 32.500 0.046 0.000 0.724 36 K HN 0.242 nan 8.250 nan 0.000 0.446 37 Q N 0.080 119.926 119.800 0.078 0.000 2.296 37 Q HA 0.191 4.531 4.340 -0.000 0.000 0.257 37 Q C 0.816 176.845 176.000 0.048 0.000 0.942 37 Q CA 0.156 55.995 55.803 0.060 0.000 0.939 37 Q CB 1.587 30.363 28.738 0.064 0.000 1.198 37 Q HN 0.105 nan 8.270 nan 0.000 0.429 38 K N 1.950 122.369 120.400 0.031 0.000 2.218 38 K HA -0.216 4.103 4.320 -0.000 0.000 0.205 38 K C 1.538 178.143 176.600 0.009 0.000 1.046 38 K CA 2.338 58.633 56.287 0.014 0.000 0.933 38 K CB -1.591 30.918 32.500 0.015 0.000 0.728 38 K HN 0.834 nan 8.250 nan 0.000 0.454 39 D N 1.309 121.723 120.400 0.024 0.000 2.084 39 D HA -0.188 4.451 4.640 -0.000 0.000 0.196 39 D C 2.019 178.340 176.300 0.036 0.000 0.985 39 D CA 1.202 55.219 54.000 0.028 0.000 0.826 39 D CB -0.312 40.510 40.800 0.036 0.000 0.978 39 D HN 0.616 nan 8.370 nan 0.000 0.456 40 E N -0.143 120.092 120.200 0.059 0.000 2.085 40 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 40 E C 2.369 178.977 176.600 0.013 0.000 0.994 40 E CA 0.610 57.071 56.400 0.101 0.000 0.801 40 E CB -0.431 29.375 29.700 0.176 0.000 0.743 40 E HN 0.626 nan 8.360 nan 0.000 0.453 41 L N 1.120 122.276 121.223 -0.112 0.000 2.141 41 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 41 L C 2.170 178.941 176.870 -0.165 0.000 1.094 41 L CA 1.264 55.886 54.840 -0.363 0.000 0.763 41 L CB 0.055 41.950 42.059 -0.275 0.000 0.908 41 L HN -0.043 nan 8.230 nan 0.000 0.437 42 E N 0.060 120.224 120.200 -0.060 0.000 2.152 42 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 42 E C 2.152 178.753 176.600 0.002 0.000 0.983 42 E CA 1.129 57.515 56.400 -0.023 0.000 0.818 42 E CB -0.117 29.578 29.700 -0.008 0.000 0.758 42 E HN 0.622 nan 8.360 nan 0.000 0.467 43 A N 0.356 123.195 122.820 0.031 0.000 1.968 43 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 43 A C 1.981 179.620 177.584 0.091 0.000 1.169 43 A CA 0.648 52.718 52.037 0.054 0.000 0.638 43 A CB -0.511 18.537 19.000 0.081 0.000 0.812 43 A HN 0.214 nan 8.150 nan 0.000 0.446 44 F N 0.849 120.790 119.950 -0.014 0.000 2.074 44 F HA 0.080 4.606 4.527 -0.001 0.000 0.293 44 F C 2.563 178.411 175.800 0.080 0.000 1.116 44 F CA 1.192 59.235 58.000 0.071 0.000 1.212 44 F CB -0.592 38.379 39.000 -0.047 0.000 0.998 44 F HN 0.220 nan 8.300 nan 0.000 0.471 45 A N 0.244 123.111 122.820 0.079 0.000 2.093 45 A HA -0.229 4.090 4.320 -0.000 0.000 0.222 45 A C 2.014 179.572 177.584 -0.043 0.000 1.162 45 A CA 2.393 54.438 52.037 0.014 0.000 0.655 45 A CB -1.631 17.374 19.000 0.009 0.000 0.805 45 A HN 0.567 nan 8.150 nan 0.000 0.461 46 E N -1.056 119.111 120.200 -0.056 0.000 2.006 46 E HA -0.149 4.200 4.350 -0.000 0.000 0.192 46 E C 2.039 178.546 176.600 -0.155 0.000 0.993 46 E CA 1.815 58.168 56.400 -0.078 0.000 0.808 46 E CB -1.636 28.031 29.700 -0.055 0.000 0.764 46 E HN 0.588 nan 8.360 nan 0.000 0.449 47 T N -0.474 113.932 114.554 -0.247 0.000 2.881 47 T HA -0.019 4.330 4.350 -0.000 0.000 0.270 47 T C -0.241 174.032 174.700 -0.713 0.000 1.068 47 T CA 1.265 63.060 62.100 -0.508 0.000 1.131 47 T CB -0.322 68.143 68.868 -0.671 0.000 0.871 47 T HN 0.495 nan 8.240 nan 0.000 0.479 48 Y N 0.424 120.504 120.300 -0.366 0.000 2.592 48 Y HA 0.303 4.853 4.550 -0.001 0.000 0.354 48 Y C -2.139 173.641 175.900 -0.199 0.000 1.063 48 Y CA -2.758 55.153 58.100 -0.317 0.000 1.205 48 Y CB 1.129 39.291 38.460 -0.497 0.000 1.106 48 Y HN -0.016 nan 8.280 nan 0.000 0.649 49 P HA -0.161 nan 4.420 nan 0.000 0.239 49 P C 0.589 177.908 177.300 0.031 0.000 1.184 49 P CA 1.046 64.150 63.100 0.007 0.000 0.760 49 P CB 0.466 32.160 31.700 -0.011 0.000 0.884 50 Q N -0.975 118.853 119.800 0.045 0.000 2.319 50 Q HA 0.120 4.459 4.340 -0.000 0.000 0.209 50 Q C 0.094 176.121 176.000 0.045 0.000 0.884 50 Q CA 0.197 56.026 55.803 0.043 0.000 0.938 50 Q CB -0.131 28.631 28.738 0.039 0.000 1.098 50 Q HN 0.206 nan 8.270 nan 0.000 0.517 51 L N 1.447 122.707 121.223 0.062 0.000 2.334 51 L HA 0.414 4.754 4.340 -0.000 0.000 0.272 51 L C -0.053 176.869 176.870 0.087 0.000 1.020 51 L CA -0.378 54.515 54.840 0.088 0.000 0.812 51 L CB 1.725 43.895 42.059 0.185 0.000 1.264 51 L HN -0.210 nan 8.230 nan 0.000 0.439 52 K N 2.932 123.353 120.400 0.035 0.000 2.432 52 K HA 0.350 4.670 4.320 -0.000 0.000 0.226 52 K C -2.541 174.078 176.600 0.032 0.000 1.057 52 K CA -1.864 54.414 56.287 -0.015 0.000 1.034 52 K CB 0.806 33.136 32.500 -0.282 0.000 1.561 52 K HN 0.278 nan 8.250 nan 0.000 0.492 53 P HA 0.029 nan 4.420 nan 0.000 0.266 53 P C -0.201 177.092 177.300 -0.012 0.000 1.195 53 P CA 0.056 63.100 63.100 -0.094 0.000 0.768 53 P CB 0.717 32.029 31.700 -0.647 0.000 0.838 54 M N 1.580 121.283 119.600 0.171 0.000 2.777 54 M HA 0.218 4.697 4.480 -0.000 0.000 0.307 54 M C 1.526 177.925 176.300 0.165 0.000 1.228 54 M CA -0.717 54.679 55.300 0.159 0.000 0.871 54 M CB 1.268 33.981 32.600 0.188 0.000 1.721 54 M HN 0.423 nan 8.290 nan 0.000 0.487 55 S N -0.457 115.317 115.700 0.123 0.000 2.510 55 S HA 0.115 4.584 4.470 -0.000 0.000 0.230 55 S C 0.229 174.897 174.600 0.112 0.000 1.066 55 S CA -0.093 58.170 58.200 0.105 0.000 0.941 55 S CB -0.212 63.031 63.200 0.072 0.000 0.829 55 S HN 0.650 nan 8.310 nan 0.000 0.530 56 E N 1.889 122.160 120.200 0.119 0.000 2.892 56 E HA -0.033 4.317 4.350 -0.000 0.000 0.273 56 E C 0.805 177.505 176.600 0.167 0.000 0.921 56 E CA 0.545 57.019 56.400 0.123 0.000 0.968 56 E CB 0.199 29.972 29.700 0.121 0.000 0.941 56 E HN 0.404 nan 8.360 nan 0.000 0.492 57 Q N 1.265 121.146 119.800 0.134 0.000 2.369 57 Q HA 0.087 4.427 4.340 -0.000 0.000 0.254 57 Q C -0.297 175.773 176.000 0.118 0.000 0.858 57 Q CA 0.455 56.355 55.803 0.161 0.000 0.961 57 Q CB 0.617 29.415 28.738 0.101 0.000 1.119 57 Q HN 0.441 nan 8.270 nan 0.000 0.538 58 E N 0.974 121.214 120.200 0.067 0.000 2.242 58 E HA 0.223 4.573 4.350 -0.000 0.000 0.275 58 E C -1.851 174.753 176.600 0.006 0.000 1.002 58 E CA -2.316 54.101 56.400 0.029 0.000 0.841 58 E CB 0.742 30.458 29.700 0.026 0.000 1.109 58 E HN -0.192 nan 8.360 nan 0.000 0.394 59 P HA -0.267 nan 4.420 nan 0.000 0.214 59 P C 0.997 178.289 177.300 -0.014 0.000 1.172 59 P CA 2.711 65.793 63.100 -0.030 0.000 0.925 59 P CB 0.191 31.880 31.700 -0.018 0.000 0.793 60 A N -0.914 121.905 122.820 -0.002 0.000 2.014 60 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 60 A C 2.286 179.876 177.584 0.011 0.000 1.163 60 A CA 1.511 53.548 52.037 0.000 0.000 0.652 60 A CB -1.170 17.832 19.000 0.003 0.000 0.808 60 A HN 0.197 nan 8.150 nan 0.000 0.449 61 E N -0.508 119.703 120.200 0.018 0.000 2.058 61 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 61 E C 1.927 178.553 176.600 0.045 0.000 0.997 61 E CA 1.525 57.944 56.400 0.032 0.000 0.801 61 E CB -0.172 29.552 29.700 0.040 0.000 0.746 61 E HN 0.524 nan 8.360 nan 0.000 0.450 62 L N 0.761 122.011 121.223 0.046 0.000 2.023 62 L HA -0.092 4.248 4.340 -0.000 0.000 0.205 62 L C 2.191 179.091 176.870 0.051 0.000 1.073 62 L CA 1.464 56.342 54.840 0.063 0.000 0.745 62 L CB -0.361 41.732 42.059 0.056 0.000 0.900 62 L HN 0.193 nan 8.230 nan 0.000 0.435 63 I N 0.203 120.787 120.570 0.023 0.000 2.264 63 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 63 I C 2.852 178.985 176.117 0.027 0.000 1.111 63 I CA 1.641 62.952 61.300 0.018 0.000 1.382 63 I CB -0.809 37.188 38.000 -0.006 0.000 1.060 63 I HN 0.556 nan 8.210 nan 0.000 0.418 64 E N 0.926 121.141 120.200 0.024 0.000 2.150 64 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 64 E C 2.220 178.844 176.600 0.040 0.000 0.985 64 E CA 1.241 57.655 56.400 0.023 0.000 0.814 64 E CB -0.557 29.153 29.700 0.017 0.000 0.752 64 E HN 0.630 nan 8.360 nan 0.000 0.466 65 A N 0.268 123.122 122.820 0.056 0.000 1.898 65 A HA 0.125 4.444 4.320 -0.000 0.000 0.214 65 A C 2.626 180.283 177.584 0.121 0.000 1.183 65 A CA 1.429 53.513 52.037 0.078 0.000 0.622 65 A CB -0.243 18.810 19.000 0.088 0.000 0.824 65 A HN 0.440 nan 8.150 nan 0.000 0.444 66 V N -0.227 119.769 119.914 0.136 0.000 2.759 66 V HA -0.157 3.962 4.120 -0.000 0.000 0.256 66 V C 2.567 178.774 176.094 0.188 0.000 1.080 66 V CA 2.230 64.656 62.300 0.209 0.000 1.101 66 V CB -0.960 30.933 31.823 0.118 0.000 0.698 66 V HN 0.576 nan 8.190 nan 0.000 0.477 67 T N -0.464 114.149 114.554 0.099 0.000 2.809 67 T HA -0.110 4.240 4.350 -0.000 0.000 0.260 67 T C 2.167 176.893 174.700 0.043 0.000 1.039 67 T CA 1.755 63.892 62.100 0.062 0.000 1.141 67 T CB -0.103 68.782 68.868 0.028 0.000 0.869 67 T HN 0.498 nan 8.240 nan 0.000 0.437 68 S N 1.199 116.918 115.700 0.032 0.000 2.387 68 S HA 0.080 4.550 4.470 -0.000 0.000 0.226 68 S C 2.444 177.020 174.600 -0.041 0.000 1.026 68 S CA 0.872 59.072 58.200 -0.001 0.000 0.972 68 S CB -0.342 62.859 63.200 0.002 0.000 0.814 68 S HN 0.544 nan 8.310 nan 0.000 0.477 69 A N 0.573 123.364 122.820 -0.047 0.000 1.843 69 A HA 0.077 4.396 4.320 -0.000 0.000 0.213 69 A C 1.410 178.721 177.584 -0.455 0.000 1.202 69 A CA 0.954 52.839 52.037 -0.253 0.000 0.607 69 A CB -0.723 18.137 19.000 -0.234 0.000 0.847 69 A HN 0.558 nan 8.150 nan 0.000 0.445 70 Y N -0.619 119.692 120.300 0.018 0.000 2.493 70 Y HA 0.386 4.936 4.550 -0.000 0.000 0.275 70 Y C 1.841 177.748 175.900 0.011 0.000 1.183 70 Y CA 0.245 58.356 58.100 0.018 0.000 1.258 70 Y CB 0.215 38.691 38.460 0.027 0.000 1.108 70 Y HN 0.526 nan 8.280 nan 0.000 0.521 71 G N 0.414 109.251 108.800 0.062 0.000 2.579 71 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.222 71 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.222 71 G C 0.226 175.151 174.900 0.042 0.000 1.201 71 G CA 0.472 45.596 45.100 0.041 0.000 0.710 71 G HN 0.446 nan 8.290 nan 0.000 0.516 72 Q N -2.072 117.766 119.800 0.063 0.000 2.907 72 Q HA 0.593 4.932 4.340 -0.000 0.000 0.310 72 Q C -1.618 174.404 176.000 0.037 0.000 0.861 72 Q CA -0.667 55.156 55.803 0.033 0.000 0.769 72 Q CB 1.636 30.377 28.738 0.005 0.000 1.465 72 Q HN 0.691 nan 8.270 nan 0.000 0.449 73 V N 1.589 121.506 119.914 0.006 0.000 2.276 73 V HA 0.149 4.268 4.120 -0.000 0.000 0.268 73 V C -0.692 175.386 176.094 -0.026 0.000 1.032 73 V CA -0.226 62.072 62.300 -0.002 0.000 0.810 73 V CB 0.675 32.496 31.823 -0.003 0.000 1.060 73 V HN 0.788 nan 8.190 nan 0.000 0.446 74 D N 2.211 122.592 120.400 -0.033 0.000 2.183 74 D HA -0.007 4.633 4.640 -0.000 0.000 0.203 74 D C 0.469 176.752 176.300 -0.028 0.000 0.969 74 D CA 1.208 55.178 54.000 -0.050 0.000 0.842 74 D CB 0.424 41.184 40.800 -0.067 0.000 0.957 74 D HN 0.419 nan 8.370 nan 0.000 0.484 75 V N 0.706 120.611 119.914 -0.016 0.000 2.789 75 V HA 0.500 4.619 4.120 -0.000 0.000 0.311 75 V C -1.077 175.031 176.094 0.022 0.000 1.073 75 V CA -1.056 61.259 62.300 0.026 0.000 0.921 75 V CB 2.513 34.347 31.823 0.018 0.000 1.009 75 V HN -0.078 nan 8.190 nan 0.000 0.426 76 L N 4.570 125.816 121.223 0.039 0.000 2.439 76 L HA 0.743 5.083 4.340 -0.000 0.000 0.270 76 L C -1.097 175.820 176.870 0.078 0.000 0.972 76 L CA -0.126 54.740 54.840 0.043 0.000 0.836 76 L CB 2.050 44.128 42.059 0.031 0.000 1.255 76 L HN 0.438 nan 8.230 nan 0.000 0.404 77 V N 3.833 123.791 119.914 0.072 0.000 2.293 77 V HA 0.329 4.449 4.120 -0.000 0.000 0.275 77 V C 0.483 176.631 176.094 0.089 0.000 1.021 77 V CA -0.378 61.976 62.300 0.091 0.000 0.815 77 V CB 1.116 32.968 31.823 0.049 0.000 1.025 77 V HN 0.826 nan 8.190 nan 0.000 0.448 78 S N 4.411 120.209 115.700 0.164 0.000 3.065 78 S HA 0.107 4.576 4.470 -0.000 0.000 0.311 78 S C 0.499 175.122 174.600 0.038 0.000 1.204 78 S CA -0.416 57.821 58.200 0.062 0.000 1.040 78 S CB -0.749 62.441 63.200 -0.017 0.000 1.436 78 S HN 0.756 nan 8.310 nan 0.000 0.532 79 N N 4.589 123.315 118.700 0.043 0.000 2.421 79 N HA 0.083 4.822 4.740 -0.000 0.000 0.260 79 N C -0.840 174.766 175.510 0.160 0.000 1.173 79 N CA -0.009 53.100 53.050 0.098 0.000 0.960 79 N CB 0.238 38.767 38.487 0.070 0.000 1.273 79 N HN 0.481 nan 8.380 nan 0.000 0.497 80 D N 2.811 123.347 120.400 0.227 0.000 2.229 80 D HA 0.376 5.016 4.640 -0.000 0.000 0.249 80 D C 0.520 176.973 176.300 0.254 0.000 1.027 80 D CA -0.251 53.841 54.000 0.152 0.000 0.923 80 D CB 1.540 42.350 40.800 0.016 0.000 1.174 80 D HN 0.417 nan 8.370 nan 0.000 0.443 81 I N -2.033 118.588 120.570 0.085 0.000 3.334 81 I HA 0.743 4.912 4.170 -0.000 0.000 0.316 81 I C -1.556 174.715 176.117 0.256 0.000 1.251 81 I CA -1.146 60.204 61.300 0.083 0.000 0.929 81 I CB 2.239 39.882 38.000 -0.594 0.000 1.317 81 I HN 0.546 nan 8.210 nan 0.000 0.479 82 F N 1.039 121.122 119.950 0.222 0.000 2.643 82 F HA 0.527 5.054 4.527 -0.000 0.000 0.310 82 F C -1.090 175.008 175.800 0.496 0.000 1.017 82 F CA -0.561 57.611 58.000 0.287 0.000 1.019 82 F CB 0.728 39.880 39.000 0.253 0.000 1.269 82 F HN 0.927 nan 8.300 nan 0.000 0.513 83 A N 7.834 130.564 122.820 -0.151 0.000 2.489 83 A HA 0.438 4.758 4.320 -0.000 0.000 0.289 83 A C -2.253 174.978 177.584 -0.588 0.000 1.216 83 A CA -0.942 50.943 52.037 -0.252 0.000 0.883 83 A CB -0.843 18.000 19.000 -0.262 0.000 1.110 83 A HN 0.406 nan 8.150 nan 0.000 0.523 84 P HA 0.168 nan 4.420 nan 0.000 0.271 84 P C -0.386 176.748 177.300 -0.278 0.000 1.244 84 P CA 0.146 62.966 63.100 -0.466 0.000 0.793 84 P CB 0.874 31.982 31.700 -0.986 0.000 0.984 85 E N -0.370 119.704 120.200 -0.210 0.000 2.340 85 E HA 0.402 4.752 4.350 -0.000 0.000 0.273 85 E C -1.289 175.145 176.600 -0.277 0.000 0.891 85 E CA -0.507 55.830 56.400 -0.104 0.000 0.757 85 E CB 1.566 31.276 29.700 0.017 0.000 1.231 85 E HN 0.317 nan 8.360 nan 0.000 0.439 86 F N 2.332 122.254 119.950 -0.047 0.000 2.359 86 F HA 0.291 4.818 4.527 -0.000 0.000 0.369 86 F C 0.290 175.990 175.800 -0.167 0.000 1.084 86 F CA -0.415 57.562 58.000 -0.038 0.000 1.096 86 F CB 1.039 40.009 39.000 -0.050 0.000 1.335 86 F HN 0.020 nan 8.300 nan 0.000 0.457 87 Q N 2.886 122.535 119.800 -0.253 0.000 2.421 87 Q HA 0.432 4.771 4.340 -0.000 0.000 0.280 87 Q C -2.839 173.027 176.000 -0.223 0.000 1.085 87 Q CA -2.331 53.214 55.803 -0.429 0.000 0.807 87 Q CB 2.817 30.969 28.738 -0.976 0.000 1.405 87 Q HN 0.178 nan 8.270 nan 0.000 0.419 88 P HA 0.137 nan 4.420 nan 0.000 0.271 88 P C 0.720 178.088 177.300 0.113 0.000 1.216 88 P CA 0.062 63.182 63.100 0.033 0.000 0.771 88 P CB 0.596 32.305 31.700 0.016 0.000 0.864 89 I N 3.275 123.989 120.570 0.241 0.000 2.300 89 I HA -0.300 3.869 4.170 -0.000 0.000 0.252 89 I C 1.314 177.572 176.117 0.234 0.000 1.119 89 I CA 1.877 63.380 61.300 0.339 0.000 1.384 89 I CB -0.023 38.042 38.000 0.107 0.000 1.062 89 I HN 0.419 nan 8.210 nan 0.000 0.426 90 D N 0.007 120.479 120.400 0.119 0.000 2.363 90 D HA -0.151 4.489 4.640 -0.000 0.000 0.226 90 D C 1.402 177.743 176.300 0.068 0.000 1.020 90 D CA 0.389 54.435 54.000 0.077 0.000 0.892 90 D CB -0.082 40.745 40.800 0.045 0.000 0.900 90 D HN 0.376 nan 8.370 nan 0.000 0.531 91 K N 0.033 120.467 120.400 0.055 0.000 2.284 91 K HA 0.053 4.373 4.320 -0.000 0.000 0.198 91 K C 0.623 177.228 176.600 0.009 0.000 1.048 91 K CA -0.020 56.260 56.287 -0.011 0.000 0.987 91 K CB -0.236 32.205 32.500 -0.098 0.000 0.800 91 K HN 0.251 nan 8.250 nan 0.000 0.486 92 Y N 1.050 121.355 120.300 0.009 0.000 2.279 92 Y HA 0.185 4.735 4.550 -0.000 0.000 0.350 92 Y C 0.838 176.751 175.900 0.023 0.000 1.288 92 Y CA -0.476 57.635 58.100 0.019 0.000 1.547 92 Y CB 0.430 38.892 38.460 0.003 0.000 1.381 92 Y HN -0.053 nan 8.280 nan 0.000 0.630 93 A N 0.136 123.102 122.820 0.243 0.000 2.350 93 A HA 0.494 4.813 4.320 -0.000 0.000 0.324 93 A C 0.489 178.156 177.584 0.138 0.000 1.118 93 A CA -0.715 51.409 52.037 0.144 0.000 0.783 93 A CB 0.878 19.949 19.000 0.118 0.000 1.236 93 A HN 0.652 nan 8.150 nan 0.000 0.457 94 V N 1.975 121.945 119.914 0.094 0.000 2.453 94 V HA -0.252 3.868 4.120 -0.000 0.000 0.252 94 V C 2.999 179.160 176.094 0.111 0.000 1.068 94 V CA 3.039 65.391 62.300 0.088 0.000 1.070 94 V CB -1.542 30.318 31.823 0.062 0.000 0.664 94 V HN 1.074 nan 8.190 nan 0.000 0.461 95 E N 0.166 120.424 120.200 0.097 0.000 2.085 95 E HA -0.334 4.016 4.350 -0.000 0.000 0.194 95 E C 1.827 178.497 176.600 0.116 0.000 0.994 95 E CA 1.654 58.105 56.400 0.085 0.000 0.801 95 E CB -0.771 28.974 29.700 0.075 0.000 0.743 95 E HN 0.723 nan 8.360 nan 0.000 0.453 96 D N -1.040 119.464 120.400 0.174 0.000 2.228 96 D HA -0.133 4.507 4.640 -0.000 0.000 0.203 96 D C 1.644 178.102 176.300 0.263 0.000 0.988 96 D CA 1.352 55.505 54.000 0.256 0.000 0.864 96 D CB -0.234 40.767 40.800 0.335 0.000 0.928 96 D HN 0.559 nan 8.370 nan 0.000 0.469 97 Y N 1.528 121.834 120.300 0.009 0.000 2.314 97 Y HA 0.034 4.584 4.550 -0.000 0.000 0.294 97 Y C 2.102 177.944 175.900 -0.098 0.000 1.119 97 Y CA 0.779 58.839 58.100 -0.067 0.000 1.179 97 Y CB 0.036 38.431 38.460 -0.108 0.000 1.025 97 Y HN -0.168 nan 8.280 nan 0.000 0.541 98 R N -0.846 119.628 120.500 -0.044 0.000 2.189 98 R HA -0.055 4.285 4.340 -0.000 0.000 0.223 98 R C 2.356 178.527 176.300 -0.215 0.000 1.092 98 R CA 0.914 56.919 56.100 -0.157 0.000 0.989 98 R CB -0.576 29.678 30.300 -0.076 0.000 0.876 98 R HN 0.408 nan 8.270 nan 0.000 0.457 99 G N 0.868 109.554 108.800 -0.190 0.000 2.395 99 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.214 99 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.214 99 G C 1.542 175.916 174.900 -0.878 0.000 1.177 99 G CA 0.627 45.513 45.100 -0.356 0.000 0.794 99 G HN 0.349 nan 8.290 nan 0.000 0.532 100 A N 0.367 122.717 122.820 -0.783 0.000 1.845 100 A HA 0.070 4.390 4.320 -0.000 0.000 0.215 100 A C 2.600 179.876 177.584 -0.514 0.000 1.195 100 A CA 1.885 53.460 52.037 -0.771 0.000 0.616 100 A CB -0.909 18.104 19.000 0.020 0.000 0.832 100 A HN 0.238 nan 8.150 nan 0.000 0.443 101 V N 0.045 119.668 119.914 -0.485 0.000 2.252 101 V HA -0.323 3.797 4.120 -0.000 0.000 0.249 101 V C 2.603 178.494 176.094 -0.339 0.000 1.056 101 V CA 2.676 64.707 62.300 -0.449 0.000 1.022 101 V CB -0.869 30.625 31.823 -0.548 0.000 0.641 101 V HN 0.702 nan 8.190 nan 0.000 0.445 102 E N 0.206 120.210 120.200 -0.327 0.000 2.049 102 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 102 E C 2.154 178.615 176.600 -0.231 0.000 1.007 102 E CA 1.952 58.203 56.400 -0.248 0.000 0.809 102 E CB -0.534 29.037 29.700 -0.215 0.000 0.749 102 E HN 0.562 nan 8.360 nan 0.000 0.450 103 A N -0.339 122.305 122.820 -0.293 0.000 1.970 103 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 103 A C 2.095 179.576 177.584 -0.170 0.000 1.170 103 A CA 0.923 52.833 52.037 -0.211 0.000 0.645 103 A CB -0.309 18.566 19.000 -0.208 0.000 0.816 103 A HN 0.284 nan 8.150 nan 0.000 0.447 104 L N -1.839 119.261 121.223 -0.204 0.000 2.375 104 L HA 0.013 4.353 4.340 -0.000 0.000 0.215 104 L C 2.273 179.025 176.870 -0.197 0.000 1.108 104 L CA 0.756 55.494 54.840 -0.170 0.000 0.830 104 L CB -0.136 41.818 42.059 -0.175 0.000 0.959 104 L HN 0.442 nan 8.230 nan 0.000 0.457 105 Q N -1.256 118.426 119.800 -0.196 0.000 2.527 105 Q HA 0.142 4.482 4.340 -0.000 0.000 0.252 105 Q C 2.064 177.996 176.000 -0.113 0.000 0.827 105 Q CA -0.128 55.579 55.803 -0.159 0.000 0.979 105 Q CB 0.665 29.312 28.738 -0.151 0.000 1.248 105 Q HN 0.183 nan 8.270 nan 0.000 0.578 106 I N 1.344 121.832 120.570 -0.137 0.000 2.315 106 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 106 I C 2.376 178.468 176.117 -0.042 0.000 1.117 106 I CA 1.328 62.571 61.300 -0.095 0.000 1.404 106 I CB -0.635 37.285 38.000 -0.133 0.000 1.071 106 I HN 0.151 nan 8.210 nan 0.000 0.419 107 R N 2.332 122.776 120.500 -0.093 0.000 2.062 107 R HA -0.079 4.261 4.340 -0.000 0.000 0.231 107 R C -0.588 175.655 176.300 -0.096 0.000 1.136 107 R CA 1.715 57.759 56.100 -0.093 0.000 0.948 107 R CB -1.881 28.346 30.300 -0.122 0.000 0.845 107 R HN 0.208 nan 8.270 nan 0.000 0.430 108 P HA -0.154 nan 4.420 nan 0.000 0.217 108 P C 1.315 178.638 177.300 0.038 0.000 1.150 108 P CA 1.119 64.047 63.100 -0.287 0.000 0.832 108 P CB -0.253 30.847 31.700 -1.000 0.000 0.787 109 F N 1.483 121.408 119.950 -0.043 0.000 2.146 109 F HA 0.003 4.530 4.527 -0.001 0.000 0.298 109 F C 2.383 178.190 175.800 0.012 0.000 1.096 109 F CA 1.424 59.447 58.000 0.038 0.000 1.275 109 F CB -0.841 38.158 39.000 -0.000 0.000 1.008 109 F HN -0.094 nan 8.300 nan 0.000 0.480 110 A N 0.551 123.517 122.820 0.244 0.000 1.933 110 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 110 A C 2.280 179.869 177.584 0.009 0.000 1.175 110 A CA 1.773 53.891 52.037 0.135 0.000 0.628 110 A CB -1.067 17.982 19.000 0.082 0.000 0.814 110 A HN 0.493 nan 8.150 nan 0.000 0.444 111 L N -0.795 120.423 121.223 -0.010 0.000 2.023 111 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 111 L C 2.530 179.371 176.870 -0.049 0.000 1.073 111 L CA 1.103 55.926 54.840 -0.029 0.000 0.745 111 L CB -0.666 41.381 42.059 -0.020 0.000 0.900 111 L HN 0.223 nan 8.230 nan 0.000 0.435 112 V N 0.111 119.995 119.914 -0.049 0.000 2.392 112 V HA -0.336 3.783 4.120 -0.000 0.000 0.249 112 V C 2.148 178.119 176.094 -0.205 0.000 1.059 112 V CA 2.148 64.378 62.300 -0.116 0.000 1.051 112 V CB -0.871 30.880 31.823 -0.120 0.000 0.658 112 V HN 0.549 nan 8.190 nan 0.000 0.455 113 N N -0.353 118.177 118.700 -0.283 0.000 2.289 113 N HA -0.163 4.576 4.740 -0.000 0.000 0.184 113 N C 1.796 177.228 175.510 -0.130 0.000 1.016 113 N CA 1.076 53.968 53.050 -0.265 0.000 0.872 113 N CB -0.013 38.337 38.487 -0.228 0.000 0.973 113 N HN 0.525 nan 8.380 nan 0.000 0.433 114 A N 0.153 122.916 122.820 -0.095 0.000 1.855 114 A HA -0.017 4.302 4.320 -0.000 0.000 0.213 114 A C 2.147 179.687 177.584 -0.072 0.000 1.195 114 A CA 0.786 52.786 52.037 -0.063 0.000 0.610 114 A CB -0.670 18.306 19.000 -0.041 0.000 0.837 114 A HN 0.217 nan 8.150 nan 0.000 0.444 115 V N -0.432 119.433 119.914 -0.081 0.000 2.649 115 V HA 0.065 4.185 4.120 -0.000 0.000 0.248 115 V C 2.688 178.708 176.094 -0.122 0.000 1.054 115 V CA 1.556 63.805 62.300 -0.086 0.000 1.073 115 V CB -0.540 31.241 31.823 -0.070 0.000 0.699 115 V HN 0.615 nan 8.190 nan 0.000 0.463 116 A N 0.033 122.765 122.820 -0.147 0.000 1.906 116 A HA -0.388 3.931 4.320 -0.000 0.000 0.222 116 A C 2.531 179.981 177.584 -0.223 0.000 1.282 116 A CA 3.091 55.015 52.037 -0.188 0.000 0.675 116 A CB -1.606 17.279 19.000 -0.191 0.000 0.838 116 A HN 0.694 nan 8.150 nan 0.000 0.469 117 S N -0.001 115.586 115.700 -0.189 0.000 2.378 117 S HA -0.369 4.101 4.470 -0.000 0.000 0.229 117 S C 2.280 176.767 174.600 -0.189 0.000 1.052 117 S CA 2.467 60.554 58.200 -0.188 0.000 1.084 117 S CB -0.643 62.484 63.200 -0.122 0.000 0.950 117 S HN 0.828 nan 8.310 nan 0.000 0.440 118 Q N -0.272 119.442 119.800 -0.142 0.000 2.119 118 Q HA -0.091 4.249 4.340 -0.000 0.000 0.201 118 Q C 2.324 178.237 176.000 -0.144 0.000 0.972 118 Q CA 1.565 57.296 55.803 -0.120 0.000 0.847 118 Q CB -0.464 28.225 28.738 -0.082 0.000 0.903 118 Q HN 0.590 nan 8.270 nan 0.000 0.433 119 M N 0.938 120.437 119.600 -0.169 0.000 2.132 119 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 119 M C 2.113 178.270 176.300 -0.238 0.000 1.065 119 M CA 1.663 56.855 55.300 -0.179 0.000 1.122 119 M CB -0.124 32.366 32.600 -0.182 0.000 1.365 119 M HN 0.125 nan 8.290 nan 0.000 0.411 120 K N 0.532 120.700 120.400 -0.386 0.000 2.063 120 K HA -0.153 4.166 4.320 -0.000 0.000 0.208 120 K C 1.921 178.292 176.600 -0.381 0.000 1.048 120 K CA 1.324 57.178 56.287 -0.722 0.000 0.928 120 K CB -0.175 31.646 32.500 -1.131 0.000 0.713 120 K HN 0.352 nan 8.250 nan 0.000 0.442 121 K N 0.661 120.918 120.400 -0.238 0.000 2.155 121 K HA -0.126 4.193 4.320 -0.000 0.000 0.203 121 K C 1.791 178.352 176.600 -0.066 0.000 1.052 121 K CA 1.116 57.336 56.287 -0.111 0.000 0.948 121 K CB -0.007 32.439 32.500 -0.090 0.000 0.728 121 K HN 0.265 nan 8.250 nan 0.000 0.448 122 R N 0.971 121.421 120.500 -0.083 0.000 2.426 122 R HA 0.173 4.513 4.340 -0.000 0.000 0.263 122 R C -0.016 176.255 176.300 -0.048 0.000 0.961 122 R CA -0.161 55.906 56.100 -0.055 0.000 1.086 122 R CB -0.081 30.184 30.300 -0.058 0.000 1.186 122 R HN -0.120 nan 8.270 nan 0.000 0.537 123 K N 1.146 121.523 120.400 -0.037 0.000 2.945 123 K HA -0.227 4.092 4.320 -0.000 0.000 0.248 123 K C -0.626 175.948 176.600 -0.045 0.000 0.911 123 K CA 1.317 57.605 56.287 0.001 0.000 0.672 123 K CB -1.077 31.445 32.500 0.037 0.000 1.291 123 K HN 0.452 nan 8.250 nan 0.000 0.483 124 S N -1.175 114.469 115.700 -0.094 0.000 2.546 124 S HA 0.752 5.222 4.470 -0.000 0.000 0.272 124 S C -0.685 173.794 174.600 -0.201 0.000 1.140 124 S CA 0.110 58.224 58.200 -0.143 0.000 0.920 124 S CB 2.319 65.459 63.200 -0.099 0.000 1.083 124 S HN 0.589 nan 8.310 nan 0.000 0.476 125 G N 2.675 111.266 108.800 -0.350 0.000 2.358 125 G HA2 0.441 4.400 3.960 -0.000 0.000 0.303 125 G HA3 0.441 4.400 3.960 -0.000 0.000 0.303 125 G C -2.369 172.201 174.900 -0.549 0.000 1.537 125 G CA -0.834 44.060 45.100 -0.343 0.000 0.928 125 G HN 0.856 nan 8.290 nan 0.000 0.656 126 H N -0.614 118.423 119.070 -0.055 0.000 2.840 126 H HA 0.603 5.159 4.556 -0.000 0.000 0.340 126 H C -0.265 175.044 175.328 -0.031 0.000 1.004 126 H CA -0.555 55.480 56.048 -0.023 0.000 1.288 126 H CB 1.835 31.615 29.762 0.031 0.000 1.607 126 H HN 0.514 nan 8.280 nan 0.000 0.522 127 I N 4.731 125.319 120.570 0.031 0.000 2.378 127 I HA 0.390 4.560 4.170 -0.000 0.000 0.291 127 I C -0.462 175.648 176.117 -0.013 0.000 0.992 127 I CA -0.473 60.801 61.300 -0.042 0.000 1.154 127 I CB 1.339 39.222 38.000 -0.197 0.000 1.315 127 I HN 0.394 nan 8.210 nan 0.000 0.448 128 I N 5.592 126.205 120.570 0.071 0.000 2.509 128 I HA 0.455 4.625 4.170 -0.000 0.000 0.293 128 I C -0.854 175.432 176.117 0.283 0.000 1.020 128 I CA -0.498 60.890 61.300 0.146 0.000 1.088 128 I CB 2.128 40.213 38.000 0.142 0.000 1.267 128 I HN 0.409 nan 8.210 nan 0.000 0.430 129 F N 5.319 125.311 119.950 0.070 0.000 2.482 129 F HA 0.491 5.018 4.527 -0.001 0.000 0.331 129 F C -0.118 175.709 175.800 0.044 0.000 1.115 129 F CA -1.138 56.892 58.000 0.049 0.000 0.955 129 F CB 2.214 41.243 39.000 0.049 0.000 1.136 129 F HN 0.127 nan 8.300 nan 0.000 0.452 130 I N 3.884 124.562 120.570 0.181 0.000 2.306 130 I HA 0.156 4.326 4.170 -0.000 0.000 0.288 130 I C 0.577 176.829 176.117 0.225 0.000 1.036 130 I CA -0.066 61.257 61.300 0.038 0.000 1.221 130 I CB 0.485 38.337 38.000 -0.246 0.000 1.385 130 I HN 0.627 nan 8.210 nan 0.000 0.472 131 T N 2.264 116.962 114.554 0.240 0.000 2.847 131 T HA 0.554 4.904 4.350 -0.000 0.000 0.237 131 T C 0.390 175.316 174.700 0.377 0.000 1.049 131 T CA -0.539 61.727 62.100 0.276 0.000 1.107 131 T CB 1.452 70.425 68.868 0.175 0.000 2.638 131 T HN 0.425 nan 8.240 nan 0.000 0.487 132 S N -1.730 114.118 115.700 0.247 0.000 2.596 132 S HA 0.629 5.098 4.470 -0.000 0.000 0.270 132 S C -0.064 174.725 174.600 0.315 0.000 1.155 132 S CA -0.236 58.107 58.200 0.239 0.000 0.827 132 S CB 1.222 64.476 63.200 0.090 0.000 1.130 132 S HN 1.076 nan 8.310 nan 0.000 0.467 133 A N 1.162 124.133 122.820 0.250 0.000 2.308 133 A HA 0.213 4.533 4.320 -0.000 0.000 0.217 133 A C 1.749 179.384 177.584 0.085 0.000 1.216 133 A CA 0.982 53.210 52.037 0.319 0.000 0.864 133 A CB -1.054 18.053 19.000 0.178 0.000 0.902 133 A HN 1.118 nan 8.150 nan 0.000 0.499 134 T N -1.247 113.314 114.554 0.011 0.000 2.759 134 T HA -0.097 4.252 4.350 -0.000 0.000 0.269 134 T C -0.575 174.128 174.700 0.003 0.000 1.042 134 T CA 1.614 63.662 62.100 -0.087 0.000 1.140 134 T CB -1.510 67.344 68.868 -0.024 0.000 0.864 134 T HN 0.326 nan 8.240 nan 0.000 0.455 135 P HA 0.138 nan 4.420 nan 0.000 0.239 135 P C 0.689 178.006 177.300 0.029 0.000 1.184 135 P CA 0.275 63.430 63.100 0.093 0.000 0.760 135 P CB -0.252 31.559 31.700 0.184 0.000 0.884 136 F N -0.106 119.703 119.950 -0.234 0.000 2.505 136 F HA 0.419 4.946 4.527 -0.001 0.000 0.289 136 F C 1.163 176.773 175.800 -0.315 0.000 1.101 136 F CA 0.560 58.296 58.000 -0.439 0.000 1.446 136 F CB 0.297 38.631 39.000 -1.110 0.000 1.123 136 F HN -0.179 nan 8.300 nan 0.000 0.564 137 G N 1.613 110.448 108.800 0.058 0.000 4.412 137 G HA2 0.328 4.288 3.960 -0.000 0.000 0.262 137 G HA3 0.328 4.288 3.960 -0.000 0.000 0.262 137 G C -2.754 172.088 174.900 -0.097 0.000 1.142 137 G CA -0.863 44.208 45.100 -0.049 0.000 0.783 137 G HN -0.040 nan 8.290 nan 0.000 0.533 138 P HA -0.019 nan 4.420 nan 0.000 0.272 138 P C -0.278 177.008 177.300 -0.024 0.000 1.225 138 P CA 0.227 63.286 63.100 -0.069 0.000 0.800 138 P CB 0.669 32.386 31.700 0.028 0.000 0.894 139 W N 0.366 121.829 121.300 0.271 0.000 2.736 139 W HA 0.379 5.039 4.660 -0.001 0.000 0.335 139 W C 0.242 176.936 176.519 0.292 0.000 1.059 139 W CA -0.495 57.047 57.345 0.329 0.000 1.226 139 W CB 0.890 30.673 29.460 0.539 0.000 1.416 139 W HN 0.240 nan 8.180 nan 0.000 0.505 140 K N 1.268 121.961 120.400 0.488 0.000 2.414 140 K HA -0.025 4.295 4.320 -0.000 0.000 0.272 140 K C 0.578 177.416 176.600 0.396 0.000 0.993 140 K CA 0.894 57.383 56.287 0.336 0.000 0.964 140 K CB 0.363 33.008 32.500 0.241 0.000 0.925 140 K HN 0.515 nan 8.250 nan 0.000 0.487 141 E N 0.103 120.471 120.200 0.279 0.000 3.170 141 E HA -0.243 4.107 4.350 -0.000 0.000 0.284 141 E C -0.090 176.632 176.600 0.203 0.000 0.967 141 E CA 0.353 56.910 56.400 0.262 0.000 0.919 141 E CB -0.928 28.917 29.700 0.242 0.000 1.469 141 E HN 0.268 nan 8.360 nan 0.000 0.444 142 L N -0.073 121.226 121.223 0.126 0.000 3.110 142 L HA 0.208 4.547 4.340 -0.000 0.000 0.266 142 L C 1.610 178.522 176.870 0.071 0.000 1.257 142 L CA 0.838 55.608 54.840 -0.116 0.000 1.038 142 L CB 0.395 42.279 42.059 -0.292 0.000 1.395 142 L HN 0.196 nan 8.230 nan 0.000 0.566 143 S N -2.487 113.266 115.700 0.087 0.000 2.402 143 S HA -0.247 4.222 4.470 -0.000 0.000 0.233 143 S C 1.800 176.339 174.600 -0.102 0.000 1.030 143 S CA 1.775 59.957 58.200 -0.029 0.000 1.003 143 S CB -1.120 62.020 63.200 -0.101 0.000 0.813 143 S HN 0.659 nan 8.310 nan 0.000 0.477 144 T N -0.079 114.373 114.554 -0.169 0.000 2.590 144 T HA -0.145 4.205 4.350 -0.000 0.000 0.257 144 T C 1.612 176.497 174.700 0.309 0.000 1.080 144 T CA 1.154 63.284 62.100 0.050 0.000 1.180 144 T CB -1.283 67.616 68.868 0.051 0.000 0.865 144 T HN 0.391 nan 8.240 nan 0.000 0.403 145 Y N 2.526 122.918 120.300 0.152 0.000 2.081 145 Y HA -0.214 4.336 4.550 -0.000 0.000 0.280 145 Y C 2.731 178.677 175.900 0.078 0.000 1.163 145 Y CA 2.329 60.512 58.100 0.138 0.000 1.135 145 Y CB -1.081 37.428 38.460 0.082 0.000 0.970 145 Y HN 0.284 nan 8.280 nan 0.000 0.498 146 T N -0.151 114.532 114.554 0.215 0.000 2.607 146 T HA -0.278 4.071 4.350 -0.000 0.000 0.267 146 T C 2.149 176.867 174.700 0.030 0.000 1.049 146 T CA 2.432 64.592 62.100 0.099 0.000 1.162 146 T CB -0.856 68.088 68.868 0.127 0.000 0.863 146 T HN 0.637 nan 8.240 nan 0.000 0.424 147 S N 2.215 117.960 115.700 0.075 0.000 2.356 147 S HA -0.034 4.436 4.470 -0.000 0.000 0.223 147 S C 2.464 177.092 174.600 0.047 0.000 1.032 147 S CA 1.152 59.401 58.200 0.082 0.000 1.005 147 S CB -0.879 62.403 63.200 0.137 0.000 0.867 147 S HN 0.521 nan 8.310 nan 0.000 0.449 148 A N 3.101 125.945 122.820 0.040 0.000 1.903 148 A HA -0.180 4.139 4.320 -0.000 0.000 0.219 148 A C 2.403 179.913 177.584 -0.123 0.000 1.191 148 A CA 1.773 53.752 52.037 -0.096 0.000 0.638 148 A CB -0.759 18.159 19.000 -0.136 0.000 0.823 148 A HN 0.474 nan 8.150 nan 0.000 0.451 149 R N -0.577 119.817 120.500 -0.177 0.000 2.091 149 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 149 R C 2.451 178.735 176.300 -0.028 0.000 1.136 149 R CA 1.431 57.435 56.100 -0.160 0.000 0.959 149 R CB -1.292 28.854 30.300 -0.258 0.000 0.856 149 R HN 0.572 nan 8.270 nan 0.000 0.437 150 A N 0.654 123.479 122.820 0.008 0.000 1.917 150 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 150 A C 2.412 180.025 177.584 0.048 0.000 1.182 150 A CA 2.030 54.103 52.037 0.060 0.000 0.633 150 A CB -1.074 17.963 19.000 0.062 0.000 0.819 150 A HN 0.454 nan 8.150 nan 0.000 0.448 151 G N -1.227 107.581 108.800 0.014 0.000 2.484 151 G HA2 0.126 4.086 3.960 -0.000 0.000 0.218 151 G HA3 0.126 4.086 3.960 -0.000 0.000 0.218 151 G C 1.572 176.499 174.900 0.045 0.000 1.130 151 G CA 1.244 46.353 45.100 0.014 0.000 0.784 151 G HN 0.773 nan 8.290 nan 0.000 0.543 152 A N 0.129 122.967 122.820 0.029 0.000 1.874 152 A HA 0.030 4.349 4.320 -0.000 0.000 0.214 152 A C 2.544 180.250 177.584 0.203 0.000 1.189 152 A CA 1.527 53.602 52.037 0.063 0.000 0.615 152 A CB -0.947 18.021 19.000 -0.053 0.000 0.830 152 A HN 0.367 nan 8.150 nan 0.000 0.443 153 C N -0.829 118.551 119.300 0.135 0.000 2.398 153 C HA -0.119 4.341 4.460 -0.000 0.000 0.276 153 C C 3.006 178.054 174.990 0.098 0.000 1.222 153 C CA 1.702 60.792 59.018 0.121 0.000 1.746 153 C CB -1.549 26.248 27.740 0.096 0.000 2.039 153 C HN 0.623 nan 8.230 nan 0.000 0.470 154 T N 0.800 115.407 114.554 0.087 0.000 2.904 154 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 154 T C 1.754 176.502 174.700 0.080 0.000 1.059 154 T CA 0.739 62.875 62.100 0.061 0.000 1.137 154 T CB -0.302 68.596 68.868 0.050 0.000 0.879 154 T HN 0.509 nan 8.240 nan 0.000 0.467 155 L N 0.946 122.261 121.223 0.154 0.000 1.990 155 L HA -0.199 4.141 4.340 -0.000 0.000 0.213 155 L C 2.792 179.739 176.870 0.130 0.000 1.072 155 L CA 1.867 56.842 54.840 0.224 0.000 0.755 155 L CB -0.669 41.630 42.059 0.400 0.000 0.889 155 L HN 0.289 nan 8.230 nan 0.000 0.432 156 A N -0.082 122.805 122.820 0.112 0.000 1.892 156 A HA -0.333 3.987 4.320 -0.000 0.000 0.218 156 A C 2.127 179.593 177.584 -0.196 0.000 1.188 156 A CA 2.310 54.187 52.037 -0.267 0.000 0.631 156 A CB -1.123 17.753 19.000 -0.207 0.000 0.822 156 A HN 0.721 nan 8.150 nan 0.000 0.447 157 N N 0.053 118.695 118.700 -0.096 0.000 2.142 157 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 157 N C 1.951 177.404 175.510 -0.095 0.000 1.023 157 N CA 1.333 54.319 53.050 -0.106 0.000 0.852 157 N CB -0.218 38.227 38.487 -0.071 0.000 0.998 157 N HN 0.385 nan 8.380 nan 0.000 0.424 158 A N 1.576 124.364 122.820 -0.053 0.000 1.933 158 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 158 A C 2.384 179.929 177.584 -0.065 0.000 1.175 158 A CA 0.863 52.877 52.037 -0.039 0.000 0.628 158 A CB -0.636 18.369 19.000 0.008 0.000 0.814 158 A HN 0.314 nan 8.150 nan 0.000 0.444 159 L N 0.370 121.536 121.223 -0.096 0.000 1.994 159 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 159 L C 3.001 179.781 176.870 -0.151 0.000 1.071 159 L CA 1.660 56.422 54.840 -0.129 0.000 0.745 159 L CB -0.735 41.207 42.059 -0.195 0.000 0.892 159 L HN 0.592 nan 8.230 nan 0.000 0.431 160 S N -0.342 115.237 115.700 -0.202 0.000 2.444 160 S HA -0.228 4.242 4.470 -0.000 0.000 0.244 160 S C 1.868 176.371 174.600 -0.162 0.000 1.025 160 S CA 1.140 59.207 58.200 -0.221 0.000 0.995 160 S CB -0.401 62.630 63.200 -0.281 0.000 0.781 160 S HN 0.325 nan 8.310 nan 0.000 0.496 161 K N 2.055 122.379 120.400 -0.127 0.000 2.031 161 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 161 K C 2.404 178.950 176.600 -0.090 0.000 1.049 161 K CA 1.682 57.906 56.287 -0.104 0.000 0.939 161 K CB -0.629 31.822 32.500 -0.083 0.000 0.717 161 K HN 0.906 nan 8.250 nan 0.000 0.438 162 E N 1.017 121.175 120.200 -0.069 0.000 2.170 162 E HA -0.048 4.301 4.350 -0.000 0.000 0.191 162 E C 1.878 178.482 176.600 0.007 0.000 0.981 162 E CA 0.497 56.870 56.400 -0.044 0.000 0.830 162 E CB -0.331 29.363 29.700 -0.009 0.000 0.775 162 E HN 0.176 nan 8.360 nan 0.000 0.470 163 L N 1.157 122.388 121.223 0.014 0.000 2.599 163 L HA 0.162 4.502 4.340 -0.000 0.000 0.230 163 L C 2.264 179.155 176.870 0.035 0.000 1.141 163 L CA 0.498 55.394 54.840 0.094 0.000 0.877 163 L CB -0.098 41.939 42.059 -0.037 0.000 1.009 163 L HN 0.234 nan 8.230 nan 0.000 0.447 164 G N -0.225 108.543 108.800 -0.054 0.000 2.551 164 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 164 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 164 G C 1.556 176.406 174.900 -0.083 0.000 1.137 164 G CA 0.804 45.856 45.100 -0.079 0.000 0.798 164 G HN 0.456 nan 8.290 nan 0.000 0.536 165 E N 0.186 120.294 120.200 -0.153 0.000 2.347 165 E HA 0.034 4.383 4.350 -0.000 0.000 0.196 165 E C 1.689 178.154 176.600 -0.224 0.000 1.008 165 E CA 0.428 56.689 56.400 -0.232 0.000 0.852 165 E CB -0.567 28.911 29.700 -0.370 0.000 0.783 165 E HN 0.592 nan 8.360 nan 0.000 0.505 166 Y N -0.386 119.871 120.300 -0.072 0.000 2.457 166 Y HA 0.263 4.813 4.550 -0.001 0.000 0.263 166 Y C 0.945 176.792 175.900 -0.087 0.000 1.164 166 Y CA -0.308 57.746 58.100 -0.076 0.000 1.274 166 Y CB 0.076 38.484 38.460 -0.087 0.000 1.097 166 Y HN 0.301 nan 8.280 nan 0.000 0.523 167 N N 0.923 119.654 118.700 0.051 0.000 2.746 167 N HA -0.204 4.535 4.740 -0.000 0.000 0.250 167 N C -1.383 174.087 175.510 -0.068 0.000 1.055 167 N CA 0.377 53.421 53.050 -0.009 0.000 0.699 167 N CB -1.380 37.103 38.487 -0.006 0.000 0.919 167 N HN 0.357 nan 8.380 nan 0.000 0.548 168 I N 0.370 120.893 120.570 -0.079 0.000 2.476 168 I HA 0.379 4.549 4.170 -0.000 0.000 0.281 168 I C -2.316 173.689 176.117 -0.188 0.000 1.040 168 I CA -1.801 59.405 61.300 -0.155 0.000 1.094 168 I CB 2.075 39.994 38.000 -0.136 0.000 1.219 168 I HN -0.032 nan 8.210 nan 0.000 0.450 169 P HA 0.316 nan 4.420 nan 0.000 0.281 169 P C -1.014 175.960 177.300 -0.543 0.000 1.249 169 P CA -0.401 62.465 63.100 -0.390 0.000 0.810 169 P CB 1.359 32.921 31.700 -0.229 0.000 1.008 170 V N 3.155 122.583 119.914 -0.811 0.000 2.482 170 V HA 0.451 4.571 4.120 -0.000 0.000 0.295 170 V C -0.688 174.946 176.094 -0.767 0.000 1.026 170 V CA -0.288 61.625 62.300 -0.644 0.000 0.856 170 V CB 0.751 32.285 31.823 -0.483 0.000 1.001 170 V HN 0.390 nan 8.190 nan 0.000 0.424 171 F N 2.231 122.131 119.950 -0.083 0.000 2.538 171 F HA 0.868 5.395 4.527 -0.001 0.000 0.325 171 F C 0.405 176.226 175.800 0.035 0.000 1.066 171 F CA -0.889 57.139 58.000 0.048 0.000 0.946 171 F CB 2.095 41.237 39.000 0.237 0.000 1.199 171 F HN 0.527 nan 8.300 nan 0.000 0.473 172 A N 2.656 125.653 122.820 0.294 0.000 2.319 172 A HA 0.788 5.108 4.320 -0.000 0.000 0.310 172 A C -1.265 176.486 177.584 0.278 0.000 1.152 172 A CA -0.495 51.677 52.037 0.225 0.000 0.783 172 A CB 0.385 19.446 19.000 0.102 0.000 1.184 172 A HN 0.582 nan 8.150 nan 0.000 0.474 173 I N 2.511 123.220 120.570 0.231 0.000 2.328 173 I HA 0.432 4.602 4.170 -0.000 0.000 0.287 173 I C 0.873 177.075 176.117 0.141 0.000 1.012 173 I CA -0.041 61.366 61.300 0.178 0.000 1.195 173 I CB 1.873 39.898 38.000 0.042 0.000 1.350 173 I HN 0.666 nan 8.210 nan 0.000 0.464 174 G N 8.349 117.244 108.800 0.158 0.000 2.800 174 G HA2 0.591 4.551 3.960 -0.000 0.000 0.340 174 G HA3 0.591 4.551 3.960 -0.000 0.000 0.340 174 G C -2.777 172.301 174.900 0.296 0.000 1.089 174 G CA -0.999 44.254 45.100 0.254 0.000 1.144 174 G HN 0.290 nan 8.290 nan 0.000 0.461 175 P HA 0.492 nan 4.420 nan 0.000 0.289 175 P C -1.062 176.311 177.300 0.122 0.000 1.300 175 P CA -1.022 62.183 63.100 0.175 0.000 0.828 175 P CB 2.461 34.243 31.700 0.137 0.000 1.235 176 N N -1.864 116.819 118.700 -0.027 0.000 2.555 176 N HA 0.238 4.978 4.740 -0.000 0.000 0.265 176 N C -1.271 173.985 175.510 -0.423 0.000 1.135 176 N CA -0.344 52.532 53.050 -0.291 0.000 0.925 176 N CB 0.318 38.355 38.487 -0.750 0.000 1.662 176 N HN 0.497 nan 8.380 nan 0.000 0.489 177 Y N -0.489 119.394 120.300 -0.695 0.000 4.272 177 Y HA -0.249 4.301 4.550 -0.000 0.000 0.232 177 Y C -0.240 175.267 175.900 -0.656 0.000 1.149 177 Y CA -0.094 57.253 58.100 -1.255 0.000 1.961 177 Y CB -0.846 37.243 38.460 -0.617 0.000 1.611 177 Y HN 0.399 nan 8.280 nan 0.000 0.682 178 L N 2.098 123.203 121.223 -0.196 0.000 2.328 178 L HA 0.256 4.596 4.340 -0.000 0.000 0.280 178 L C 0.790 177.819 176.870 0.265 0.000 1.111 178 L CA -0.518 54.386 54.840 0.105 0.000 0.909 178 L CB -0.249 41.926 42.059 0.193 0.000 1.277 178 L HN 0.268 nan 8.230 nan 0.000 0.433 179 H N 3.094 122.234 119.070 0.115 0.000 3.223 179 H HA -0.049 4.507 4.556 -0.000 0.000 0.287 179 H C 0.001 175.457 175.328 0.214 0.000 0.910 179 H CA 0.708 56.868 56.048 0.187 0.000 1.406 179 H CB 0.814 30.660 29.762 0.141 0.000 1.377 179 H HN 0.790 nan 8.280 nan 0.000 0.556 180 S N 3.200 119.115 115.700 0.357 0.000 2.624 180 S HA 0.150 4.619 4.470 -0.000 0.000 0.246 180 S C 0.423 175.110 174.600 0.145 0.000 1.072 180 S CA -0.174 58.126 58.200 0.167 0.000 1.045 180 S CB 0.453 63.810 63.200 0.262 0.000 0.851 180 S HN 0.881 nan 8.310 nan 0.000 0.480 181 E N 1.914 122.182 120.200 0.113 0.000 3.302 181 E HA -0.249 4.101 4.350 -0.000 0.000 0.430 181 E C 0.043 176.809 176.600 0.277 0.000 1.543 181 E CA 2.247 58.816 56.400 0.281 0.000 1.197 181 E CB -1.371 28.394 29.700 0.107 0.000 1.429 181 E HN 0.473 nan 8.360 nan 0.000 0.455 182 D N -0.404 120.110 120.400 0.190 0.000 2.398 182 D HA 0.139 4.779 4.640 -0.000 0.000 0.210 182 D C -0.106 176.290 176.300 0.161 0.000 1.094 182 D CA 0.493 54.589 54.000 0.160 0.000 0.839 182 D CB 0.427 41.306 40.800 0.131 0.000 0.963 182 D HN 0.098 nan 8.370 nan 0.000 0.506 183 S N 2.556 118.374 115.700 0.196 0.000 2.455 183 S HA 0.139 4.609 4.470 -0.000 0.000 0.278 183 S C -1.647 173.005 174.600 0.086 0.000 1.216 183 S CA -1.190 57.168 58.200 0.263 0.000 1.055 183 S CB 1.125 64.557 63.200 0.387 0.000 0.939 183 S HN -0.081 nan 8.310 nan 0.000 0.494 184 P HA 0.007 nan 4.420 nan 0.000 0.247 184 P C -0.716 176.258 177.300 -0.544 0.000 1.225 184 P CA 0.383 63.306 63.100 -0.295 0.000 0.768 184 P CB -0.218 31.242 31.700 -0.401 0.000 1.020 185 Y N -0.106 119.945 120.300 -0.415 0.000 2.931 185 Y HA 0.330 4.880 4.550 -0.000 0.000 0.330 185 Y C 0.567 176.063 175.900 -0.674 0.000 1.115 185 Y CA -0.601 56.834 58.100 -1.109 0.000 1.283 185 Y CB -0.272 37.562 38.460 -1.045 0.000 1.215 185 Y HN -0.184 nan 8.280 nan 0.000 0.534 186 F N -0.552 119.417 119.950 0.032 0.000 2.825 186 F HA 0.304 4.831 4.527 -0.001 0.000 0.322 186 F C -0.622 174.776 175.800 -0.670 0.000 1.127 186 F CA -0.811 57.001 58.000 -0.314 0.000 1.164 186 F CB 0.213 38.950 39.000 -0.438 0.000 1.101 186 F HN 0.209 nan 8.300 nan 0.000 0.529 187 Y N 2.333 122.692 120.300 0.097 0.000 2.511 187 Y HA 0.322 4.872 4.550 -0.001 0.000 0.356 187 Y C -2.525 173.505 175.900 0.217 0.000 1.002 187 Y CA -2.766 55.285 58.100 -0.083 0.000 1.127 187 Y CB 0.447 38.800 38.460 -0.178 0.000 1.137 187 Y HN -0.162 nan 8.280 nan 0.000 0.652 188 P HA 0.012 nan 4.420 nan 0.000 0.271 188 P C 0.713 178.252 177.300 0.399 0.000 1.218 188 P CA 0.201 63.528 63.100 0.379 0.000 0.780 188 P CB 1.681 33.523 31.700 0.236 0.000 0.901 189 T N -0.074 114.642 114.554 0.269 0.000 2.848 189 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 189 T C 0.611 175.363 174.700 0.085 0.000 1.081 189 T CA 1.528 63.669 62.100 0.067 0.000 1.125 189 T CB -0.322 68.590 68.868 0.073 0.000 0.848 189 T HN 0.500 nan 8.240 nan 0.000 0.503 190 E N 1.757 122.020 120.200 0.105 0.000 2.129 190 E HA 0.256 4.605 4.350 -0.000 0.000 0.268 190 E C -2.427 174.171 176.600 -0.003 0.000 0.900 190 E CA -2.374 54.026 56.400 -0.001 0.000 0.755 190 E CB 1.809 31.504 29.700 -0.009 0.000 1.117 190 E HN 0.178 nan 8.360 nan 0.000 0.410 191 P HA 0.261 nan 4.420 nan 0.000 0.287 191 P C -0.210 176.766 177.300 -0.540 0.000 1.835 191 P CA -0.264 62.559 63.100 -0.461 0.000 1.281 191 P CB -0.286 30.970 31.700 -0.740 0.000 1.750 192 W N 0.389 121.674 121.300 -0.025 0.000 2.683 192 W HA 0.314 4.974 4.660 -0.000 0.000 0.267 192 W C 1.947 178.481 176.519 0.026 0.000 1.243 192 W CA 0.453 57.861 57.345 0.104 0.000 1.380 192 W CB 0.142 29.751 29.460 0.250 0.000 1.063 192 W HN -0.091 nan 8.180 nan 0.000 0.599 193 K N -0.070 120.414 120.400 0.139 0.000 2.393 193 K HA 0.073 4.393 4.320 -0.000 0.000 0.193 193 K C 1.566 178.169 176.600 0.006 0.000 1.026 193 K CA 1.302 57.605 56.287 0.026 0.000 1.064 193 K CB 0.321 32.756 32.500 -0.108 0.000 0.833 193 K HN 0.173 nan 8.250 nan 0.000 0.521 194 T N -1.803 112.741 114.554 -0.017 0.000 3.507 194 T HA 0.007 4.357 4.350 -0.000 0.000 0.197 194 T C 0.768 175.431 174.700 -0.063 0.000 0.847 194 T CA -0.388 61.684 62.100 -0.046 0.000 1.531 194 T CB -0.681 68.144 68.868 -0.072 0.000 1.834 194 T HN -0.078 nan 8.240 nan 0.000 0.433 195 N N 3.673 122.289 118.700 -0.139 0.000 1.923 195 N HA -0.059 4.681 4.740 -0.000 0.000 0.305 195 N C -1.805 173.683 175.510 -0.037 0.000 1.339 195 N CA -0.367 52.597 53.050 -0.143 0.000 0.825 195 N CB 0.815 39.091 38.487 -0.352 0.000 1.095 195 N HN 0.223 nan 8.380 nan 0.000 0.498 196 P HA -0.132 nan 4.420 nan 0.000 0.218 196 P C 0.616 177.937 177.300 0.036 0.000 1.146 196 P CA 1.253 64.360 63.100 0.012 0.000 0.813 196 P CB 0.366 32.066 31.700 -0.000 0.000 0.778 197 E N -1.595 118.634 120.200 0.049 0.000 2.047 197 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 197 E C 1.783 178.404 176.600 0.036 0.000 0.987 197 E CA 1.305 57.728 56.400 0.038 0.000 0.799 197 E CB -0.989 28.731 29.700 0.034 0.000 0.752 197 E HN 0.444 nan 8.360 nan 0.000 0.449 198 H N -0.971 118.003 119.070 -0.160 0.000 2.547 198 H HA 0.071 4.627 4.556 -0.000 0.000 0.272 198 H C 1.691 177.086 175.328 0.112 0.000 0.989 198 H CA 0.456 56.407 56.048 -0.162 0.000 1.214 198 H CB 0.025 29.415 29.762 -0.619 0.000 1.389 198 H HN -0.021 nan 8.280 nan 0.000 0.577 199 V N 0.168 120.185 119.914 0.172 0.000 2.331 199 V HA -0.115 4.005 4.120 -0.000 0.000 0.242 199 V C 2.509 178.660 176.094 0.095 0.000 1.034 199 V CA 1.429 63.808 62.300 0.131 0.000 1.027 199 V CB -0.829 31.037 31.823 0.072 0.000 0.667 199 V HN 0.534 nan 8.190 nan 0.000 0.457 200 A N -0.178 122.688 122.820 0.077 0.000 1.908 200 A HA -0.327 3.992 4.320 -0.000 0.000 0.218 200 A C 2.081 179.704 177.584 0.065 0.000 1.181 200 A CA 2.571 54.641 52.037 0.055 0.000 0.627 200 A CB -0.862 18.164 19.000 0.044 0.000 0.818 200 A HN 0.813 nan 8.150 nan 0.000 0.445 201 H N -0.472 118.601 119.070 0.005 0.000 2.293 201 H HA -0.062 4.494 4.556 -0.001 0.000 0.300 201 H C 1.739 177.030 175.328 -0.062 0.000 1.082 201 H CA 2.128 58.177 56.048 0.002 0.000 1.308 201 H CB -0.382 29.391 29.762 0.018 0.000 1.375 201 H HN 0.084 nan 8.280 nan 0.000 0.495 202 V N 0.553 120.352 119.914 -0.192 0.000 2.594 202 V HA -0.170 3.949 4.120 -0.000 0.000 0.253 202 V C 2.127 178.028 176.094 -0.321 0.000 1.069 202 V CA 2.022 64.034 62.300 -0.480 0.000 1.082 202 V CB -0.507 31.246 31.823 -0.118 0.000 0.680 202 V HN 0.346 nan 8.190 nan 0.000 0.469 203 K N 0.260 120.574 120.400 -0.142 0.000 2.487 203 K HA -0.009 4.311 4.320 -0.000 0.000 0.192 203 K C 1.789 178.340 176.600 -0.082 0.000 1.027 203 K CA 0.757 56.997 56.287 -0.079 0.000 1.054 203 K CB 0.001 32.489 32.500 -0.021 0.000 0.824 203 K HN 0.329 nan 8.250 nan 0.000 0.510 204 K N -0.338 119.981 120.400 -0.135 0.000 2.362 204 K HA 0.044 4.364 4.320 -0.000 0.000 0.203 204 K C 1.128 177.685 176.600 -0.073 0.000 1.198 204 K CA 1.041 57.278 56.287 -0.083 0.000 0.908 204 K CB 0.370 32.845 32.500 -0.041 0.000 1.236 204 K HN 0.035 nan 8.250 nan 0.000 0.487 205 V N 1.804 121.643 119.914 -0.125 0.000 3.510 205 V HA 0.051 4.170 4.120 -0.000 0.000 0.270 205 V C 0.863 177.019 176.094 0.103 0.000 1.201 205 V CA 0.701 63.022 62.300 0.034 0.000 1.166 205 V CB -1.339 30.621 31.823 0.228 0.000 0.825 205 V HN 0.345 nan 8.190 nan 0.000 0.484 206 T N -2.922 111.645 114.554 0.022 0.000 2.855 206 T HA 0.779 5.129 4.350 -0.000 0.000 0.281 206 T C 0.970 175.678 174.700 0.013 0.000 1.007 206 T CA -0.001 62.136 62.100 0.062 0.000 1.009 206 T CB 2.118 71.018 68.868 0.052 0.000 0.983 206 T HN 0.193 nan 8.240 nan 0.000 0.455 207 A N 1.845 124.674 122.820 0.015 0.000 2.067 207 A HA 0.172 4.492 4.320 -0.000 0.000 0.219 207 A C 1.929 179.513 177.584 0.001 0.000 1.158 207 A CA 0.761 52.797 52.037 -0.002 0.000 0.661 207 A CB -0.723 18.273 19.000 -0.006 0.000 0.801 207 A HN 0.844 nan 8.150 nan 0.000 0.452 208 L N -1.448 119.780 121.223 0.009 0.000 2.529 208 L HA 0.041 4.381 4.340 -0.000 0.000 0.223 208 L C 0.111 176.981 176.870 0.000 0.000 1.113 208 L CA 0.112 54.956 54.840 0.007 0.000 0.861 208 L CB -0.159 41.909 42.059 0.016 0.000 1.012 208 L HN 0.492 nan 8.230 nan 0.000 0.461 209 Q N 1.310 121.104 119.800 -0.010 0.000 2.457 209 Q HA -0.213 4.126 4.340 -0.000 0.000 0.333 209 Q C -0.325 175.663 176.000 -0.020 0.000 1.448 209 Q CA 0.483 56.271 55.803 -0.025 0.000 0.891 209 Q CB -1.572 27.157 28.738 -0.016 0.000 1.142 209 Q HN 0.701 nan 8.270 nan 0.000 0.375 210 R N -2.424 118.060 120.500 -0.026 0.000 2.828 210 R HA 0.549 4.889 4.340 -0.000 0.000 0.280 210 R C -1.630 174.664 176.300 -0.010 0.000 1.020 210 R CA -1.238 54.858 56.100 -0.008 0.000 0.855 210 R CB 0.340 30.649 30.300 0.016 0.000 1.278 210 R HN -0.045 nan 8.270 nan 0.000 0.495 211 L N 0.813 122.043 121.223 0.012 0.000 2.476 211 L HA 0.546 4.886 4.340 -0.000 0.000 0.255 211 L C 1.255 178.155 176.870 0.050 0.000 1.218 211 L CA 0.811 55.661 54.840 0.017 0.000 0.819 211 L CB 0.703 42.803 42.059 0.067 0.000 1.119 211 L HN 0.850 nan 8.230 nan 0.000 0.485 212 G N -1.218 107.614 108.800 0.053 0.000 2.477 212 G HA2 0.578 4.538 3.960 -0.000 0.000 0.304 212 G HA3 0.578 4.538 3.960 -0.000 0.000 0.304 212 G C -0.532 174.415 174.900 0.079 0.000 1.175 212 G CA -0.199 44.935 45.100 0.057 0.000 0.907 212 G HN 0.685 nan 8.290 nan 0.000 0.509 213 T N -1.487 113.101 114.554 0.057 0.000 2.945 213 T HA 0.323 4.672 4.350 -0.000 0.000 0.286 213 T C 0.944 175.652 174.700 0.014 0.000 1.025 213 T CA -0.715 61.416 62.100 0.052 0.000 1.039 213 T CB 1.990 70.886 68.868 0.047 0.000 1.068 213 T HN 0.325 nan 8.240 nan 0.000 0.497 214 Q N 0.789 120.579 119.800 -0.016 0.000 2.170 214 Q HA -0.108 4.232 4.340 -0.000 0.000 0.203 214 Q C 2.789 178.775 176.000 -0.022 0.000 0.976 214 Q CA 2.238 58.025 55.803 -0.027 0.000 0.858 214 Q CB -0.884 27.826 28.738 -0.047 0.000 0.907 214 Q HN 0.957 nan 8.270 nan 0.000 0.433 215 K N 1.502 121.894 120.400 -0.013 0.000 2.103 215 K HA -0.194 4.125 4.320 -0.000 0.000 0.207 215 K C 1.742 178.325 176.600 -0.027 0.000 1.048 215 K CA 1.682 57.960 56.287 -0.015 0.000 0.930 215 K CB -0.600 31.898 32.500 -0.004 0.000 0.716 215 K HN 0.490 nan 8.250 nan 0.000 0.444 216 E N 0.233 120.419 120.200 -0.023 0.000 2.072 216 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 216 E C 2.129 178.694 176.600 -0.058 0.000 0.982 216 E CA 0.757 57.135 56.400 -0.037 0.000 0.803 216 E CB -0.117 29.572 29.700 -0.019 0.000 0.755 216 E HN 0.338 nan 8.360 nan 0.000 0.453 217 L N 1.209 122.402 121.223 -0.050 0.000 2.017 217 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 217 L C 2.211 179.029 176.870 -0.086 0.000 1.073 217 L CA 2.303 57.099 54.840 -0.074 0.000 0.745 217 L CB -1.265 40.754 42.059 -0.067 0.000 0.894 217 L HN 0.172 nan 8.230 nan 0.000 0.432 218 G N -0.604 108.158 108.800 -0.064 0.000 2.421 218 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 218 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 218 G C 1.401 176.264 174.900 -0.060 0.000 1.171 218 G CA 0.359 45.425 45.100 -0.058 0.000 0.775 218 G HN 0.398 nan 8.290 nan 0.000 0.543 219 E N 0.053 120.217 120.200 -0.060 0.000 2.058 219 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 219 E C 2.504 179.068 176.600 -0.060 0.000 0.997 219 E CA 0.963 57.329 56.400 -0.057 0.000 0.801 219 E CB -0.418 29.238 29.700 -0.072 0.000 0.746 219 E HN 0.397 nan 8.360 nan 0.000 0.450 220 L N 0.580 121.734 121.223 -0.115 0.000 2.056 220 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 220 L C 2.321 179.086 176.870 -0.176 0.000 1.078 220 L CA 1.231 55.963 54.840 -0.180 0.000 0.749 220 L CB -0.481 41.401 42.059 -0.294 0.000 0.901 220 L HN -0.115 nan 8.230 nan 0.000 0.433 221 V N 0.157 119.984 119.914 -0.145 0.000 2.343 221 V HA -0.270 3.849 4.120 -0.000 0.000 0.247 221 V C 2.752 178.793 176.094 -0.088 0.000 1.051 221 V CA 1.686 63.913 62.300 -0.121 0.000 1.036 221 V CB -1.088 30.688 31.823 -0.079 0.000 0.654 221 V HN 0.621 nan 8.190 nan 0.000 0.451 222 A N -1.145 121.643 122.820 -0.053 0.000 2.014 222 A HA -0.136 4.183 4.320 -0.000 0.000 0.218 222 A C 2.023 179.587 177.584 -0.033 0.000 1.163 222 A CA 1.359 53.376 52.037 -0.033 0.000 0.652 222 A CB -0.548 18.430 19.000 -0.036 0.000 0.808 222 A HN 0.536 nan 8.150 nan 0.000 0.449 223 F N 0.743 120.588 119.950 -0.175 0.000 2.113 223 F HA -0.058 4.469 4.527 -0.000 0.000 0.297 223 F C 1.807 177.465 175.800 -0.237 0.000 1.103 223 F CA 1.504 59.393 58.000 -0.185 0.000 1.248 223 F CB -0.299 38.578 39.000 -0.205 0.000 0.999 223 F HN 0.131 nan 8.300 nan 0.000 0.475 224 L N -0.090 120.883 121.223 -0.416 0.000 2.056 224 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 224 L C 2.740 179.324 176.870 -0.476 0.000 1.078 224 L CA 1.212 55.692 54.840 -0.600 0.000 0.749 224 L CB -1.263 40.377 42.059 -0.698 0.000 0.901 224 L HN 0.232 nan 8.230 nan 0.000 0.433 225 A N 0.141 122.749 122.820 -0.354 0.000 1.970 225 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 225 A C 2.505 179.770 177.584 -0.532 0.000 1.170 225 A CA 1.316 53.087 52.037 -0.442 0.000 0.645 225 A CB -0.558 18.375 19.000 -0.113 0.000 0.816 225 A HN 0.495 nan 8.150 nan 0.000 0.447 226 S N -0.927 114.603 115.700 -0.283 0.000 2.407 226 S HA 0.115 4.585 4.470 -0.000 0.000 0.235 226 S C 1.593 176.051 174.600 -0.236 0.000 1.036 226 S CA 1.639 59.749 58.200 -0.149 0.000 1.013 226 S CB -0.906 62.221 63.200 -0.122 0.000 0.820 226 S HN 2.063 nan 8.310 nan 0.000 0.476 227 G N -0.259 108.279 108.800 -0.437 0.000 2.140 227 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.211 227 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.211 227 G C 0.609 175.426 174.900 -0.137 0.000 1.013 227 G CA 0.357 45.331 45.100 -0.209 0.000 0.705 227 G HN 0.603 nan 8.290 nan 0.000 0.508 228 S N -1.475 114.033 115.700 -0.320 0.000 2.458 228 S HA 0.166 4.636 4.470 -0.000 0.000 0.223 228 S C 1.290 175.733 174.600 -0.261 0.000 1.019 228 S CA 0.931 58.965 58.200 -0.276 0.000 0.937 228 S CB 0.652 63.658 63.200 -0.324 0.000 0.788 228 S HN 0.970 nan 8.310 nan 0.000 0.511 229 C N 2.323 121.384 119.300 -0.398 0.000 3.114 229 C HA 0.372 4.832 4.460 -0.000 0.000 0.215 229 C C 1.180 176.218 174.990 0.081 0.000 1.759 229 C CA -1.030 57.911 59.018 -0.130 0.000 1.455 229 C CB -1.543 26.129 27.740 -0.113 0.000 2.528 229 C HN 0.356 nan 8.230 nan 0.000 0.511 230 D N 0.208 120.696 120.400 0.147 0.000 2.170 230 D HA -0.231 4.409 4.640 -0.000 0.000 0.193 230 D C 1.336 177.825 176.300 0.314 0.000 1.004 230 D CA 1.720 55.882 54.000 0.269 0.000 0.860 230 D CB -0.198 40.725 40.800 0.205 0.000 0.931 230 D HN 0.771 nan 8.370 nan 0.000 0.448 231 Y N -0.066 120.313 120.300 0.131 0.000 2.569 231 Y HA -0.042 4.508 4.550 -0.001 0.000 0.293 231 Y C 1.564 177.555 175.900 0.153 0.000 1.144 231 Y CA 0.377 58.543 58.100 0.110 0.000 1.321 231 Y CB 0.119 38.625 38.460 0.076 0.000 0.982 231 Y HN 0.014 nan 8.280 nan 0.000 0.558 232 L N -0.031 121.388 121.223 0.327 0.000 2.645 232 L HA 0.005 4.345 4.340 -0.000 0.000 0.234 232 L C 1.030 178.168 176.870 0.447 0.000 1.165 232 L CA -0.090 54.959 54.840 0.347 0.000 0.944 232 L CB -0.443 41.860 42.059 0.405 0.000 1.149 232 L HN -0.041 nan 8.230 nan 0.000 0.446 233 T N -0.146 114.487 114.554 0.131 0.000 2.871 233 T HA 0.219 4.568 4.350 -0.000 0.000 0.296 233 T C 1.239 175.781 174.700 -0.262 0.000 0.998 233 T CA 1.232 63.154 62.100 -0.297 0.000 1.162 233 T CB 0.374 69.053 68.868 -0.315 0.000 0.947 233 T HN 0.697 nan 8.240 nan 0.000 0.536 234 G N 3.318 111.902 108.800 -0.360 0.000 2.176 234 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.232 234 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.232 234 G C -0.006 174.805 174.900 -0.148 0.000 0.986 234 G CA 0.334 45.297 45.100 -0.230 0.000 0.643 234 G HN 0.967 nan 8.290 nan 0.000 0.522 235 Q N 0.506 120.271 119.800 -0.058 0.000 2.327 235 Q HA 0.589 4.928 4.340 -0.000 0.000 0.254 235 Q C -0.012 175.804 176.000 -0.306 0.000 0.952 235 Q CA -0.241 55.433 55.803 -0.215 0.000 0.884 235 Q CB 1.417 29.955 28.738 -0.334 0.000 1.224 235 Q HN 0.409 nan 8.270 nan 0.000 0.422 236 V N 5.156 124.771 119.914 -0.498 0.000 2.459 236 V HA 0.466 4.585 4.120 -0.000 0.000 0.295 236 V C -0.873 174.760 176.094 -0.767 0.000 1.029 236 V CA -0.563 61.446 62.300 -0.486 0.000 0.874 236 V CB 1.010 32.503 31.823 -0.550 0.000 0.985 236 V HN 0.690 nan 8.190 nan 0.000 0.438 237 F N 2.648 122.411 119.950 -0.313 0.000 2.427 237 F HA 0.437 4.964 4.527 -0.001 0.000 0.346 237 F C -0.139 175.537 175.800 -0.207 0.000 1.120 237 F CA -0.499 57.361 58.000 -0.233 0.000 1.033 237 F CB 1.257 40.203 39.000 -0.090 0.000 1.126 237 F HN 0.470 nan 8.300 nan 0.000 0.462 238 W N 5.874 127.251 121.300 0.129 0.000 2.226 238 W HA 0.315 4.975 4.660 -0.000 0.000 0.379 238 W C -0.014 176.539 176.519 0.057 0.000 0.923 238 W CA -0.628 56.747 57.345 0.050 0.000 1.524 238 W CB 0.608 30.015 29.460 -0.088 0.000 1.552 238 W HN 0.260 nan 8.180 nan 0.000 0.337 239 L N 4.180 125.571 121.223 0.280 0.000 2.437 239 L HA 0.259 4.599 4.340 -0.000 0.000 0.243 239 L C 0.711 177.663 176.870 0.136 0.000 1.346 239 L CA 0.452 55.392 54.840 0.165 0.000 1.233 239 L CB -0.533 41.588 42.059 0.103 0.000 1.436 239 L HN 0.539 nan 8.230 nan 0.000 0.416 240 A N 1.217 124.127 122.820 0.150 0.000 2.538 240 A HA 0.417 4.737 4.320 -0.000 0.000 0.269 240 A C 1.402 179.073 177.584 0.144 0.000 1.231 240 A CA 0.271 52.380 52.037 0.119 0.000 0.948 240 A CB -0.038 19.070 19.000 0.180 0.000 1.110 240 A HN 0.771 nan 8.150 nan 0.000 0.529 241 G N -0.753 108.110 108.800 0.104 0.000 2.379 241 G HA2 0.094 4.054 3.960 -0.000 0.000 0.297 241 G HA3 0.094 4.054 3.960 -0.000 0.000 0.297 241 G C 1.481 176.427 174.900 0.076 0.000 1.004 241 G CA 1.226 46.373 45.100 0.079 0.000 0.921 241 G HN 2.121 nan 8.290 nan 0.000 0.511 242 G N -1.735 107.105 108.800 0.067 0.000 2.213 242 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.226 242 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.226 242 G C 0.528 175.440 174.900 0.021 0.000 0.992 242 G CA 0.184 45.298 45.100 0.023 0.000 0.632 242 G HN 1.960 nan 8.290 nan 0.000 0.511 243 F N 4.514 124.426 119.950 -0.063 0.000 2.629 243 F HA 0.515 5.042 4.527 -0.000 0.000 0.377 243 F C -1.300 174.389 175.800 -0.185 0.000 1.101 243 F CA -0.609 57.359 58.000 -0.053 0.000 1.301 243 F CB 0.694 39.717 39.000 0.038 0.000 1.062 243 F HN 0.146 nan 8.300 nan 0.000 0.583 244 P HA 0.314 nan 4.420 nan 0.000 0.289 244 P C -1.389 175.751 177.300 -0.268 0.000 1.302 244 P CA -0.824 61.848 63.100 -0.714 0.000 0.923 244 P CB 1.795 32.855 31.700 -1.068 0.000 1.238 245 M N 1.535 121.059 119.600 -0.126 0.000 2.113 245 M HA 0.310 4.790 4.480 -0.000 0.000 0.352 245 M C -0.149 176.105 176.300 -0.076 0.000 1.170 245 M CA -0.703 54.549 55.300 -0.081 0.000 1.053 245 M CB 0.183 32.759 32.600 -0.040 0.000 1.601 245 M HN 0.228 nan 8.290 nan 0.000 0.459 246 I N 2.287 122.804 120.570 -0.088 0.000 2.395 246 I HA 0.079 4.248 4.170 -0.000 0.000 0.289 246 I C 0.767 176.844 176.117 -0.066 0.000 1.023 246 I CA -0.324 60.930 61.300 -0.076 0.000 1.350 246 I CB 0.437 38.380 38.000 -0.095 0.000 1.409 246 I HN 0.541 nan 8.210 nan 0.000 0.507 247 E N 6.232 126.414 120.200 -0.030 0.000 2.757 247 E HA -0.062 4.287 4.350 -0.000 0.000 0.238 247 E C 0.041 176.609 176.600 -0.055 0.000 1.057 247 E CA 0.493 56.886 56.400 -0.013 0.000 0.952 247 E CB 0.125 29.842 29.700 0.027 0.000 0.934 247 E HN 0.305 nan 8.360 nan 0.000 0.518 248 R N 3.186 123.641 120.500 -0.075 0.000 2.822 248 R HA 0.104 4.444 4.340 -0.000 0.000 0.277 248 R C 0.291 176.579 176.300 -0.021 0.000 1.102 248 R CA -0.543 55.462 56.100 -0.158 0.000 1.207 248 R CB 0.274 30.499 30.300 -0.126 0.000 1.139 248 R HN 0.555 nan 8.270 nan 0.000 0.557 249 W N 0.662 121.966 121.300 0.007 0.000 1.979 249 W HA 0.100 4.760 4.660 -0.000 0.000 0.359 249 W C -1.792 174.732 176.519 0.008 0.000 1.354 249 W CA -1.557 55.792 57.345 0.007 0.000 1.359 249 W CB -1.179 28.284 29.460 0.006 0.000 1.248 249 W HN 0.334 nan 8.180 nan 0.000 0.641 250 P HA 0.227 nan 4.420 nan 0.000 0.272 250 P C 0.641 178.018 177.300 0.129 0.000 1.223 250 P CA 1.455 64.640 63.100 0.141 0.000 0.784 250 P CB 0.570 32.324 31.700 0.090 0.000 0.923 251 G N 0.923 109.776 108.800 0.088 0.000 2.253 251 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.251 251 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.251 251 G C 0.057 175.002 174.900 0.076 0.000 0.998 251 G CA -0.132 45.011 45.100 0.073 0.000 0.621 251 G HN 0.464 nan 8.290 nan 0.000 0.524 252 M N 1.753 121.409 119.600 0.093 0.000 2.113 252 M HA 0.424 4.903 4.480 -0.000 0.000 0.352 252 M C -1.537 174.789 176.300 0.043 0.000 1.170 252 M CA -1.658 53.685 55.300 0.071 0.000 1.053 252 M CB 0.831 33.480 32.600 0.082 0.000 1.601 252 M HN -0.044 nan 8.290 nan 0.000 0.459 253 P HA 0.000 nan 4.420 nan 0.000 0.216 253 P CA 0.000 63.112 63.100 0.019 0.000 0.800 253 P CB 0.000 31.709 31.700 0.015 0.000 0.726