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 3hy5_1_A DATA FIRST_RESID 23 DATA SEQUENCE EQLTTKDHGP VFGPCSQLPR HTLQKAKDEL NEREETREEA VRELQEMVQA DATA SEQUENCE QAASGEELAV AVAERVQEKD SGFFLRFIRA RKFNVGRAYE LLRGYVNFRL DATA SEQUENCE QYPELFDSLS PEAVRCTIEA GYPGVLSSRD KYGRVVMLFN IENWQSQEIT DATA SEQUENCE FDEILQAYCF ILEKLLENEE TQINGFCIIE NFKGFTMQQA ASLRTSDLRK DATA SEQUENCE MVDMLQDSFP ARFKAIHFIH QPWYFTTTYN VVKPFLKSKL LERVFVHGDD DATA SEQUENCE LSGFYQEIDE NILPSDFGGT LPKYDGKAVA EQLF 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.600 176.600 0.000 0.000 1.382 23 E CA 0.000 56.419 56.400 0.031 0.000 0.976 23 E CB 0.000 29.714 29.700 0.023 0.000 0.812 24 Q N -0.705 119.089 119.800 -0.009 0.000 2.478 24 Q HA -0.218 4.114 4.340 -0.013 0.000 0.286 24 Q C -1.132 174.862 176.000 -0.010 0.000 1.299 24 Q CA 0.683 56.475 55.803 -0.018 0.000 0.826 24 Q CB -1.414 27.310 28.738 -0.025 0.000 1.199 24 Q HN 0.266 nan 8.270 nan 0.000 0.451 25 L N 0.485 121.703 121.223 -0.008 0.000 2.441 25 L HA 0.467 4.800 4.340 -0.013 0.000 0.270 25 L C 0.089 176.934 176.870 -0.042 0.000 0.973 25 L CA 0.155 54.999 54.840 0.006 0.000 0.842 25 L CB 1.878 43.997 42.059 0.100 0.000 1.239 25 L HN 0.210 nan 8.230 nan 0.000 0.406 26 T N -0.380 114.135 114.554 -0.066 0.000 2.909 26 T HA 0.174 4.516 4.350 -0.013 0.000 0.289 26 T C 1.213 175.883 174.700 -0.051 0.000 1.005 26 T CA 0.265 62.324 62.100 -0.069 0.000 1.084 26 T CB 1.291 70.120 68.868 -0.065 0.000 0.975 26 T HN 0.691 nan 8.240 nan 0.000 0.509 27 T N 0.530 115.062 114.554 -0.036 0.000 2.751 27 T HA -0.251 4.092 4.350 -0.013 0.000 0.268 27 T C 1.673 176.410 174.700 0.062 0.000 1.045 27 T CA 2.135 64.243 62.100 0.013 0.000 1.142 27 T CB -0.565 68.281 68.868 -0.037 0.000 0.851 27 T HN 0.783 nan 8.240 nan 0.000 0.474 28 K N -0.187 120.202 120.400 -0.017 0.000 2.103 28 K HA -0.096 4.216 4.320 -0.013 0.000 0.204 28 K C 1.764 178.310 176.600 -0.089 0.000 1.052 28 K CA 1.516 57.783 56.287 -0.033 0.000 0.945 28 K CB -0.255 32.217 32.500 -0.047 0.000 0.722 28 K HN 0.274 nan 8.250 nan 0.000 0.443 29 D N 0.453 120.723 120.400 -0.217 0.000 2.332 29 D HA -0.125 4.507 4.640 -0.013 0.000 0.209 29 D C -0.155 175.866 176.300 -0.465 0.000 0.988 29 D CA 1.198 54.973 54.000 -0.375 0.000 0.912 29 D CB -0.214 40.304 40.800 -0.470 0.000 0.899 29 D HN 0.416 nan 8.370 nan 0.000 0.477 30 H N -1.487 117.530 119.070 -0.089 0.000 2.502 30 H HA 0.557 5.105 4.556 -0.013 0.000 0.338 30 H C 1.229 176.510 175.328 -0.079 0.000 1.155 30 H CA -0.375 55.614 56.048 -0.099 0.000 1.237 30 H CB 1.084 30.785 29.762 -0.102 0.000 1.534 30 H HN -0.078 nan 8.280 nan 0.000 0.523 31 G N 0.785 109.609 108.800 0.041 0.000 2.583 31 G HA2 0.228 4.180 3.960 -0.013 0.000 0.275 31 G HA3 0.228 4.180 3.960 -0.013 0.000 0.275 31 G C -2.238 172.665 174.900 0.005 0.000 1.342 31 G CA -1.043 44.060 45.100 0.005 0.000 1.030 31 G HN 0.448 nan 8.290 nan 0.000 0.520 32 P HA 0.328 nan 4.420 nan 0.000 0.279 32 P C -0.020 177.284 177.300 0.006 0.000 1.239 32 P CA -0.613 62.504 63.100 0.027 0.000 0.789 32 P CB 1.246 32.975 31.700 0.050 0.000 0.933 33 V N 3.284 123.200 119.914 0.003 0.000 3.237 33 V HA 0.047 4.160 4.120 -0.013 0.000 0.305 33 V C 1.104 177.228 176.094 0.050 0.000 1.096 33 V CA 0.746 62.964 62.300 -0.137 0.000 1.130 33 V CB -1.029 30.611 31.823 -0.305 0.000 1.048 33 V HN 0.688 nan 8.190 nan 0.000 0.484 34 F N -0.374 119.558 119.950 -0.031 0.000 2.540 34 F HA -0.221 4.298 4.527 -0.013 0.000 0.722 34 F C 1.640 177.438 175.800 -0.003 0.000 0.486 34 F CA 1.418 59.415 58.000 -0.005 0.000 0.756 34 F CB -1.925 37.078 39.000 0.004 0.000 1.620 34 F HN 0.765 nan 8.300 nan 0.000 0.271 35 G N 3.321 112.243 108.800 0.203 0.000 2.305 35 G HA2 0.398 4.350 3.960 -0.013 0.000 0.243 35 G HA3 0.398 4.350 3.960 -0.013 0.000 0.243 35 G C -2.472 172.461 174.900 0.055 0.000 1.288 35 G CA -0.493 44.671 45.100 0.106 0.000 0.901 35 G HN 0.164 nan 8.290 nan 0.000 0.516 36 P HA 0.010 nan 4.420 nan 0.000 0.263 36 P C 0.810 178.118 177.300 0.013 0.000 1.175 36 P CA -0.388 62.727 63.100 0.024 0.000 0.761 36 P CB 0.480 32.198 31.700 0.030 0.000 0.794 37 C N 3.103 122.403 119.300 -0.001 0.000 2.741 37 C HA 0.059 4.511 4.460 -0.013 0.000 0.403 37 C C 1.954 176.946 174.990 0.003 0.000 1.282 37 C CA 0.845 59.860 59.018 -0.005 0.000 2.053 37 C CB -0.772 26.959 27.740 -0.014 0.000 2.731 37 C HN 0.644 nan 8.230 nan 0.000 0.680 38 S N 0.450 116.151 115.700 0.001 0.000 2.807 38 S HA 0.146 4.608 4.470 -0.013 0.000 0.247 38 S C 0.209 174.811 174.600 0.002 0.000 1.078 38 S CA 0.111 58.314 58.200 0.004 0.000 0.867 38 S CB -0.002 63.200 63.200 0.003 0.000 0.797 38 S HN 0.891 nan 8.310 nan 0.000 0.515 39 Q N -0.264 119.535 119.800 -0.003 0.000 2.587 39 Q HA 0.525 4.857 4.340 -0.013 0.000 0.293 39 Q C -1.119 174.877 176.000 -0.006 0.000 1.083 39 Q CA -0.417 55.384 55.803 -0.003 0.000 0.792 39 Q CB 1.336 30.070 28.738 -0.006 0.000 1.484 39 Q HN 0.209 nan 8.270 nan 0.000 0.446 40 L N 1.429 122.650 121.223 -0.003 0.000 2.818 40 L HA 0.311 4.644 4.340 -0.013 0.000 0.243 40 L C -1.838 175.024 176.870 -0.014 0.000 1.185 40 L CA -1.011 53.827 54.840 -0.003 0.000 0.988 40 L CB 0.133 42.199 42.059 0.011 0.000 1.292 40 L HN 0.363 nan 8.230 nan 0.000 0.519 41 P HA 0.149 nan 4.420 nan 0.000 0.307 41 P C -0.223 177.026 177.300 -0.084 0.000 1.306 41 P CA -0.109 62.971 63.100 -0.034 0.000 0.742 41 P CB 0.448 32.128 31.700 -0.032 0.000 1.349 42 R N -2.536 117.897 120.500 -0.112 0.000 3.774 42 R HA -0.211 4.121 4.340 -0.013 0.000 0.320 42 R C 0.479 176.450 176.300 -0.549 0.000 1.175 42 R CA 0.937 56.872 56.100 -0.275 0.000 0.849 42 R CB -3.195 26.928 30.300 -0.294 0.000 1.365 42 R HN 0.944 nan 8.270 nan 0.000 0.502 43 H N -4.298 114.768 119.070 -0.006 0.000 3.329 43 H HA -0.255 4.293 4.556 -0.013 0.000 0.245 43 H C 1.017 176.361 175.328 0.027 0.000 1.099 43 H CA 2.235 58.287 56.048 0.006 0.000 1.186 43 H CB -2.295 27.468 29.762 0.001 0.000 1.243 43 H HN 0.545 nan 8.280 nan 0.000 0.319 44 T N -2.471 112.032 114.554 -0.085 0.000 2.788 44 T HA -0.168 4.174 4.350 -0.013 0.000 0.268 44 T C 1.981 176.724 174.700 0.071 0.000 1.044 44 T CA 1.292 63.406 62.100 0.023 0.000 1.139 44 T CB -0.353 68.505 68.868 -0.017 0.000 0.867 44 T HN 0.303 nan 8.240 nan 0.000 0.454 45 L N 1.342 122.596 121.223 0.052 0.000 2.079 45 L HA -0.061 4.272 4.340 -0.013 0.000 0.210 45 L C 2.738 179.645 176.870 0.062 0.000 1.081 45 L CA 1.960 56.833 54.840 0.055 0.000 0.752 45 L CB -1.052 41.032 42.059 0.041 0.000 0.896 45 L HN 0.437 nan 8.230 nan 0.000 0.433 46 Q N -0.608 119.240 119.800 0.081 0.000 2.079 46 Q HA -0.263 4.069 4.340 -0.013 0.000 0.200 46 Q C 2.342 178.382 176.000 0.068 0.000 0.974 46 Q CA 1.742 57.584 55.803 0.066 0.000 0.840 46 Q CB -0.125 28.657 28.738 0.074 0.000 0.898 46 Q HN 0.580 nan 8.270 nan 0.000 0.430 47 K N -0.081 120.390 120.400 0.117 0.000 2.044 47 K HA -0.202 4.110 4.320 -0.013 0.000 0.210 47 K C 1.946 178.591 176.600 0.074 0.000 1.049 47 K CA 1.400 57.751 56.287 0.107 0.000 0.927 47 K CB -0.270 32.321 32.500 0.152 0.000 0.713 47 K HN 0.262 nan 8.250 nan 0.000 0.443 48 A N 1.469 124.338 122.820 0.081 0.000 1.902 48 A HA -0.185 4.127 4.320 -0.013 0.000 0.217 48 A C 1.904 179.500 177.584 0.020 0.000 1.181 48 A CA 1.779 53.877 52.037 0.102 0.000 0.623 48 A CB -0.426 18.663 19.000 0.149 0.000 0.818 48 A HN 0.355 nan 8.150 nan 0.000 0.443 49 K N -0.302 120.084 120.400 -0.024 0.000 2.218 49 K HA -0.160 4.152 4.320 -0.013 0.000 0.205 49 K C 0.578 177.121 176.600 -0.094 0.000 1.046 49 K CA 1.392 57.617 56.287 -0.104 0.000 0.933 49 K CB -0.217 32.248 32.500 -0.059 0.000 0.728 49 K HN 0.437 nan 8.250 nan 0.000 0.454 50 D N 0.690 121.072 120.400 -0.031 0.000 2.349 50 D HA -0.045 4.587 4.640 -0.013 0.000 0.224 50 D C 0.250 176.547 176.300 -0.005 0.000 1.029 50 D CA 0.669 54.659 54.000 -0.016 0.000 0.879 50 D CB 0.188 40.994 40.800 0.009 0.000 0.906 50 D HN 0.346 nan 8.370 nan 0.000 0.528 51 E N 0.405 120.603 120.200 -0.003 0.000 2.496 51 E HA 0.289 4.631 4.350 -0.013 0.000 0.200 51 E C 0.478 177.055 176.600 -0.039 0.000 1.016 51 E CA -0.124 56.302 56.400 0.044 0.000 0.962 51 E CB 0.391 30.185 29.700 0.157 0.000 1.071 51 E HN 0.046 nan 8.360 nan 0.000 0.457 52 L N -0.610 120.519 121.223 -0.157 0.000 4.793 52 L HA -0.200 4.132 4.340 -0.013 0.000 0.404 52 L C 0.289 176.773 176.870 -0.642 0.000 1.022 52 L CA -0.261 54.424 54.840 -0.258 0.000 1.242 52 L CB -1.693 40.292 42.059 -0.122 0.000 2.049 52 L HN 0.286 nan 8.230 nan 0.000 0.637 53 N N 2.345 120.541 118.700 -0.841 0.000 2.518 53 N HA 0.240 4.972 4.740 -0.013 0.000 0.266 53 N C -0.231 174.986 175.510 -0.489 0.000 1.196 53 N CA 0.686 53.028 53.050 -1.181 0.000 0.947 53 N CB 0.592 38.734 38.487 -0.576 0.000 1.098 53 N HN 0.248 nan 8.380 nan 0.000 0.450 54 E N 1.898 121.891 120.200 -0.344 0.000 2.218 54 E HA 0.173 4.515 4.350 -0.013 0.000 0.263 54 E C 0.164 176.749 176.600 -0.026 0.000 0.879 54 E CA -0.600 55.723 56.400 -0.128 0.000 0.762 54 E CB 2.279 31.922 29.700 -0.094 0.000 1.166 54 E HN 0.522 nan 8.360 nan 0.000 0.415 55 R N 2.666 123.162 120.500 -0.008 0.000 2.189 55 R HA -0.113 4.219 4.340 -0.013 0.000 0.218 55 R C 1.540 177.857 176.300 0.028 0.000 1.074 55 R CA 1.305 57.420 56.100 0.025 0.000 0.991 55 R CB 0.325 30.636 30.300 0.019 0.000 0.883 55 R HN 0.564 nan 8.270 nan 0.000 0.457 56 E N 0.409 120.618 120.200 0.015 0.000 2.014 56 E HA -0.157 4.185 4.350 -0.013 0.000 0.190 56 E C 0.791 177.405 176.600 0.022 0.000 0.980 56 E CA 1.171 57.580 56.400 0.015 0.000 0.807 56 E CB -0.171 29.532 29.700 0.005 0.000 0.770 56 E HN 0.425 nan 8.360 nan 0.000 0.451 57 E N 0.094 120.308 120.200 0.023 0.000 2.571 57 E HA 0.071 4.413 4.350 -0.013 0.000 0.222 57 E C 1.746 178.372 176.600 0.042 0.000 0.904 57 E CA 0.618 57.034 56.400 0.027 0.000 1.157 57 E CB 0.839 30.549 29.700 0.018 0.000 1.158 57 E HN 0.407 nan 8.360 nan 0.000 0.540 58 T N 0.182 114.772 114.554 0.059 0.000 2.735 58 T HA -0.109 4.233 4.350 -0.013 0.000 0.256 58 T C 1.960 176.735 174.700 0.125 0.000 1.042 58 T CA 0.602 62.760 62.100 0.096 0.000 1.147 58 T CB -0.337 68.602 68.868 0.118 0.000 0.865 58 T HN -0.004 nan 8.240 nan 0.000 0.421 59 R N 2.026 122.618 120.500 0.153 0.000 2.134 59 R HA -0.180 4.152 4.340 -0.013 0.000 0.248 59 R C 2.600 178.949 176.300 0.082 0.000 1.143 59 R CA 2.181 58.366 56.100 0.142 0.000 0.957 59 R CB -0.675 29.705 30.300 0.132 0.000 0.867 59 R HN 0.630 nan 8.270 nan 0.000 0.441 60 E N 0.820 121.056 120.200 0.059 0.000 2.051 60 E HA -0.202 4.140 4.350 -0.013 0.000 0.192 60 E C 2.060 178.671 176.600 0.018 0.000 0.991 60 E CA 1.413 57.832 56.400 0.032 0.000 0.799 60 E CB -0.083 29.630 29.700 0.023 0.000 0.748 60 E HN 0.513 nan 8.360 nan 0.000 0.449 61 E N 0.892 121.108 120.200 0.027 0.000 2.046 61 E HA -0.125 4.217 4.350 -0.013 0.000 0.190 61 E C 2.205 178.814 176.600 0.014 0.000 0.982 61 E CA 0.659 57.067 56.400 0.014 0.000 0.800 61 E CB -0.163 29.550 29.700 0.022 0.000 0.756 61 E HN 0.223 nan 8.360 nan 0.000 0.449 62 A N 1.353 124.201 122.820 0.045 0.000 1.881 62 A HA -0.260 4.053 4.320 -0.013 0.000 0.219 62 A C 2.566 180.162 177.584 0.020 0.000 1.215 62 A CA 2.052 54.120 52.037 0.051 0.000 0.648 62 A CB -1.191 17.861 19.000 0.087 0.000 0.832 62 A HN 0.145 nan 8.150 nan 0.000 0.455 63 V N -0.059 119.864 119.914 0.015 0.000 2.324 63 V HA -0.333 3.780 4.120 -0.013 0.000 0.250 63 V C 2.656 178.669 176.094 -0.136 0.000 1.060 63 V CA 2.593 64.880 62.300 -0.023 0.000 1.042 63 V CB -0.903 30.911 31.823 -0.015 0.000 0.650 63 V HN 0.665 nan 8.190 nan 0.000 0.450 64 R N 0.039 120.473 120.500 -0.109 0.000 2.082 64 R HA -0.223 4.109 4.340 -0.013 0.000 0.234 64 R C 2.400 178.630 176.300 -0.116 0.000 1.136 64 R CA 2.280 58.303 56.100 -0.130 0.000 0.935 64 R CB -0.354 29.898 30.300 -0.080 0.000 0.842 64 R HN 0.653 nan 8.270 nan 0.000 0.430 65 E N 0.382 120.543 120.200 -0.065 0.000 2.086 65 E HA -0.281 4.061 4.350 -0.013 0.000 0.200 65 E C 2.011 178.567 176.600 -0.073 0.000 1.012 65 E CA 1.653 58.023 56.400 -0.049 0.000 0.812 65 E CB -0.347 29.347 29.700 -0.009 0.000 0.743 65 E HN 0.227 nan 8.360 nan 0.000 0.453 66 L N 1.468 122.654 121.223 -0.061 0.000 1.971 66 L HA -0.272 4.061 4.340 -0.013 0.000 0.215 66 L C 2.449 179.226 176.870 -0.154 0.000 1.072 66 L CA 2.023 56.824 54.840 -0.064 0.000 0.758 66 L CB -0.691 41.403 42.059 0.059 0.000 0.889 66 L HN 0.125 nan 8.230 nan 0.000 0.433 67 Q N -0.587 119.085 119.800 -0.213 0.000 2.124 67 Q HA -0.288 4.044 4.340 -0.013 0.000 0.202 67 Q C 2.209 178.092 176.000 -0.196 0.000 0.977 67 Q CA 2.063 57.711 55.803 -0.258 0.000 0.850 67 Q CB -0.181 28.300 28.738 -0.428 0.000 0.901 67 Q HN 0.763 nan 8.270 nan 0.000 0.429 68 E N -0.011 120.090 120.200 -0.165 0.000 2.110 68 E HA -0.215 4.127 4.350 -0.013 0.000 0.193 68 E C 2.011 178.530 176.600 -0.134 0.000 0.988 68 E CA 1.171 57.496 56.400 -0.124 0.000 0.804 68 E CB -0.106 29.540 29.700 -0.091 0.000 0.745 68 E HN 0.410 nan 8.360 nan 0.000 0.458 69 M N -0.004 119.489 119.600 -0.178 0.000 2.193 69 M HA -0.111 4.361 4.480 -0.013 0.000 0.265 69 M C 2.050 178.092 176.300 -0.431 0.000 1.071 69 M CA 0.868 56.026 55.300 -0.237 0.000 1.140 69 M CB 0.169 32.635 32.600 -0.223 0.000 1.369 69 M HN 0.053 nan 8.290 nan 0.000 0.423 70 V N 1.113 120.717 119.914 -0.517 0.000 2.231 70 V HA -0.330 3.782 4.120 -0.013 0.000 0.248 70 V C 2.492 178.452 176.094 -0.224 0.000 1.054 70 V CA 1.915 63.915 62.300 -0.501 0.000 1.015 70 V CB -1.031 30.655 31.823 -0.228 0.000 0.638 70 V HN 0.549 nan 8.190 nan 0.000 0.444 71 Q N -0.656 119.056 119.800 -0.148 0.000 2.123 71 Q HA -0.038 4.294 4.340 -0.013 0.000 0.199 71 Q C 2.453 178.419 176.000 -0.058 0.000 0.966 71 Q CA 1.649 57.404 55.803 -0.080 0.000 0.845 71 Q CB -0.680 28.014 28.738 -0.073 0.000 0.907 71 Q HN 0.655 nan 8.270 nan 0.000 0.439 72 A N 1.460 124.237 122.820 -0.072 0.000 1.873 72 A HA -0.228 4.085 4.320 -0.013 0.000 0.218 72 A C 2.010 179.591 177.584 -0.006 0.000 1.193 72 A CA 1.515 53.529 52.037 -0.038 0.000 0.629 72 A CB -0.440 18.536 19.000 -0.040 0.000 0.826 72 A HN 0.269 nan 8.150 nan 0.000 0.447 73 Q N -0.789 119.015 119.800 0.007 0.000 2.369 73 Q HA 0.056 4.388 4.340 -0.013 0.000 0.206 73 Q C 2.071 178.115 176.000 0.074 0.000 0.963 73 Q CA 1.183 57.036 55.803 0.084 0.000 0.894 73 Q CB -0.534 28.345 28.738 0.236 0.000 0.965 73 Q HN 0.703 nan 8.270 nan 0.000 0.475 74 A N 0.446 123.289 122.820 0.038 0.000 2.081 74 A HA 0.234 4.546 4.320 -0.013 0.000 0.214 74 A C 2.097 179.692 177.584 0.017 0.000 1.158 74 A CA 0.903 52.959 52.037 0.033 0.000 0.724 74 A CB -0.112 18.899 19.000 0.018 0.000 0.826 74 A HN 0.269 nan 8.150 nan 0.000 0.463 75 A N 0.490 123.314 122.820 0.008 0.000 2.209 75 A HA 0.074 4.386 4.320 -0.013 0.000 0.212 75 A C 2.175 179.764 177.584 0.009 0.000 1.158 75 A CA 1.520 53.559 52.037 0.003 0.000 0.742 75 A CB -0.647 18.350 19.000 -0.004 0.000 0.790 75 A HN 0.839 nan 8.150 nan 0.000 0.472 76 S N -2.145 113.565 115.700 0.017 0.000 2.528 76 S HA 0.352 4.814 4.470 -0.013 0.000 0.219 76 S C 1.499 176.108 174.600 0.015 0.000 0.985 76 S CA 1.092 59.303 58.200 0.018 0.000 0.914 76 S CB -0.200 63.016 63.200 0.026 0.000 0.776 76 S HN 1.777 nan 8.310 nan 0.000 0.526 77 G N 0.798 109.608 108.800 0.016 0.000 2.175 77 G HA2 -0.241 3.711 3.960 -0.013 0.000 0.244 77 G HA3 -0.241 3.711 3.960 -0.013 0.000 0.244 77 G C -0.154 174.754 174.900 0.014 0.000 0.982 77 G CA 0.167 45.274 45.100 0.012 0.000 0.641 77 G HN 0.603 nan 8.290 nan 0.000 0.527 78 E N 0.916 121.128 120.200 0.021 0.000 2.384 78 E HA 0.152 4.494 4.350 -0.013 0.000 0.266 78 E C 1.315 177.927 176.600 0.020 0.000 1.012 78 E CA 0.338 56.750 56.400 0.020 0.000 0.901 78 E CB 0.631 30.347 29.700 0.027 0.000 0.967 78 E HN 0.531 nan 8.360 nan 0.000 0.435 79 E N 3.389 123.596 120.200 0.011 0.000 2.038 79 E HA -0.245 4.097 4.350 -0.013 0.000 0.195 79 E C 1.881 178.489 176.600 0.014 0.000 1.000 79 E CA 1.236 57.641 56.400 0.008 0.000 0.803 79 E CB 0.014 29.714 29.700 -0.000 0.000 0.750 79 E HN 0.538 nan 8.360 nan 0.000 0.448 80 L N 0.813 122.044 121.223 0.013 0.000 1.961 80 L HA -0.102 4.230 4.340 -0.013 0.000 0.210 80 L C 2.363 179.262 176.870 0.047 0.000 1.072 80 L CA 2.350 57.201 54.840 0.018 0.000 0.749 80 L CB -0.907 41.154 42.059 0.003 0.000 0.889 80 L HN 0.196 nan 8.230 nan 0.000 0.432 81 A N -1.241 121.621 122.820 0.070 0.000 2.042 81 A HA -0.208 4.104 4.320 -0.013 0.000 0.222 81 A C 2.272 179.911 177.584 0.093 0.000 1.167 81 A CA 2.186 54.306 52.037 0.138 0.000 0.649 81 A CB -1.180 17.921 19.000 0.167 0.000 0.809 81 A HN 0.381 nan 8.150 nan 0.000 0.457 82 V N -0.581 119.365 119.914 0.054 0.000 2.283 82 V HA -0.183 3.929 4.120 -0.013 0.000 0.243 82 V C 3.057 179.168 176.094 0.029 0.000 1.039 82 V CA 1.774 64.094 62.300 0.033 0.000 1.016 82 V CB -1.237 30.599 31.823 0.021 0.000 0.650 82 V HN 0.638 nan 8.190 nan 0.000 0.449 83 A N -0.052 122.784 122.820 0.027 0.000 1.903 83 A HA -0.242 4.070 4.320 -0.013 0.000 0.219 83 A C 2.401 180.003 177.584 0.030 0.000 1.191 83 A CA 2.553 54.602 52.037 0.020 0.000 0.638 83 A CB -0.947 18.061 19.000 0.014 0.000 0.823 83 A HN 0.329 nan 8.150 nan 0.000 0.451 84 V N -0.260 119.685 119.914 0.052 0.000 2.231 84 V HA -0.322 3.790 4.120 -0.013 0.000 0.248 84 V C 3.088 179.201 176.094 0.031 0.000 1.054 84 V CA 2.322 64.660 62.300 0.063 0.000 1.015 84 V CB -1.415 30.482 31.823 0.123 0.000 0.638 84 V HN 0.684 nan 8.190 nan 0.000 0.444 85 A N -0.720 122.118 122.820 0.031 0.000 1.958 85 A HA -0.345 3.968 4.320 -0.013 0.000 0.221 85 A C 2.284 179.867 177.584 -0.001 0.000 1.178 85 A CA 2.445 54.488 52.037 0.009 0.000 0.642 85 A CB -0.580 18.423 19.000 0.005 0.000 0.816 85 A HN 0.712 nan 8.150 nan 0.000 0.453 86 E N -0.881 119.321 120.200 0.002 0.000 2.028 86 E HA -0.190 4.152 4.350 -0.013 0.000 0.190 86 E C 2.211 178.804 176.600 -0.012 0.000 0.984 86 E CA 0.730 57.127 56.400 -0.004 0.000 0.800 86 E CB -0.077 29.624 29.700 0.002 0.000 0.758 86 E HN 0.386 nan 8.360 nan 0.000 0.448 87 R N 0.284 120.780 120.500 -0.006 0.000 2.096 87 R HA -0.095 4.237 4.340 -0.013 0.000 0.235 87 R C 2.311 178.570 176.300 -0.068 0.000 1.127 87 R CA 1.411 57.506 56.100 -0.009 0.000 0.968 87 R CB -0.733 29.585 30.300 0.031 0.000 0.861 87 R HN 0.353 nan 8.270 nan 0.000 0.440 88 V N -0.123 119.728 119.914 -0.106 0.000 3.542 88 V HA 0.042 4.154 4.120 -0.013 0.000 0.296 88 V C 1.950 177.976 176.094 -0.113 0.000 1.364 88 V CA 0.339 62.486 62.300 -0.255 0.000 1.118 88 V CB -0.140 31.484 31.823 -0.331 0.000 0.972 88 V HN 0.223 nan 8.190 nan 0.000 0.430 89 Q N 1.459 121.223 119.800 -0.060 0.000 2.297 89 Q HA -0.108 4.224 4.340 -0.013 0.000 0.208 89 Q C 0.599 176.577 176.000 -0.036 0.000 0.981 89 Q CA 1.929 57.714 55.803 -0.030 0.000 0.876 89 Q CB -0.277 28.446 28.738 -0.025 0.000 0.921 89 Q HN 0.808 nan 8.270 nan 0.000 0.446 90 E N 0.907 121.068 120.200 -0.065 0.000 3.303 90 E HA 0.302 4.645 4.350 -0.013 0.000 0.215 90 E C -1.309 175.234 176.600 -0.095 0.000 1.181 90 E CA -0.397 55.970 56.400 -0.054 0.000 0.998 90 E CB 0.843 30.522 29.700 -0.035 0.000 1.312 90 E HN 0.052 nan 8.360 nan 0.000 0.412 91 K N 2.076 122.425 120.400 -0.086 0.000 2.443 91 K HA 0.187 4.499 4.320 -0.013 0.000 0.252 91 K C -0.521 176.140 176.600 0.103 0.000 0.933 91 K CA -0.854 55.338 56.287 -0.159 0.000 0.792 91 K CB 2.048 34.041 32.500 -0.845 0.000 1.185 91 K HN 0.374 nan 8.250 nan 0.000 0.425 92 D N 0.279 120.754 120.400 0.125 0.000 2.352 92 D HA -0.083 4.549 4.640 -0.013 0.000 0.238 92 D C 1.086 177.563 176.300 0.294 0.000 1.286 92 D CA -0.027 54.072 54.000 0.165 0.000 0.923 92 D CB 0.457 41.339 40.800 0.136 0.000 1.146 92 D HN 0.377 nan 8.370 nan 0.000 0.471 93 S N -0.882 114.934 115.700 0.193 0.000 2.406 93 S HA -0.028 4.434 4.470 -0.013 0.000 0.228 93 S C 2.081 176.840 174.600 0.266 0.000 1.020 93 S CA 0.723 59.042 58.200 0.199 0.000 0.965 93 S CB -1.126 62.119 63.200 0.075 0.000 0.798 93 S HN 0.681 nan 8.310 nan 0.000 0.488 94 G N 0.784 109.709 108.800 0.210 0.000 2.422 94 G HA2 -0.133 3.819 3.960 -0.013 0.000 0.218 94 G HA3 -0.133 3.819 3.960 -0.013 0.000 0.218 94 G C 1.108 176.131 174.900 0.205 0.000 1.146 94 G CA 0.753 45.952 45.100 0.165 0.000 0.769 94 G HN 0.564 nan 8.290 nan 0.000 0.547 95 F N 0.985 121.004 119.950 0.117 0.000 2.025 95 F HA -0.124 4.396 4.527 -0.013 0.000 0.297 95 F C 2.388 178.242 175.800 0.090 0.000 1.132 95 F CA 1.924 59.955 58.000 0.051 0.000 1.191 95 F CB -0.339 38.643 39.000 -0.030 0.000 0.963 95 F HN 0.134 nan 8.300 nan 0.000 0.481 96 F N 0.596 120.862 119.950 0.528 0.000 2.202 96 F HA -0.213 4.307 4.527 -0.012 0.000 0.301 96 F C 2.171 178.060 175.800 0.148 0.000 1.082 96 F CA 1.143 59.346 58.000 0.339 0.000 1.313 96 F CB -0.755 38.368 39.000 0.205 0.000 1.024 96 F HN 0.029 nan 8.300 nan 0.000 0.495 97 L N -0.341 121.030 121.223 0.246 0.000 2.131 97 L HA -0.205 4.127 4.340 -0.013 0.000 0.210 97 L C 2.468 179.313 176.870 -0.041 0.000 1.092 97 L CA 1.205 56.088 54.840 0.071 0.000 0.759 97 L CB -0.521 41.570 42.059 0.053 0.000 0.903 97 L HN 0.061 nan 8.230 nan 0.000 0.435 98 R N -0.669 119.780 120.500 -0.085 0.000 2.091 98 R HA -0.171 4.161 4.340 -0.013 0.000 0.238 98 R C 2.221 178.317 176.300 -0.340 0.000 1.136 98 R CA 1.610 57.551 56.100 -0.265 0.000 0.959 98 R CB -0.481 29.556 30.300 -0.437 0.000 0.856 98 R HN 0.245 nan 8.270 nan 0.000 0.437 99 F N 0.132 119.918 119.950 -0.273 0.000 2.206 99 F HA -0.091 4.428 4.527 -0.014 0.000 0.298 99 F C 2.093 177.800 175.800 -0.156 0.000 1.090 99 F CA 0.594 58.468 58.000 -0.209 0.000 1.323 99 F CB -0.228 38.651 39.000 -0.202 0.000 1.028 99 F HN -0.122 nan 8.300 nan 0.000 0.492 100 I N 0.317 120.894 120.570 0.011 0.000 2.179 100 I HA -0.255 3.907 4.170 -0.013 0.000 0.242 100 I C 2.346 178.213 176.117 -0.418 0.000 1.088 100 I CA 1.480 62.682 61.300 -0.163 0.000 1.357 100 I CB -0.573 37.312 38.000 -0.192 0.000 1.051 100 I HN -0.023 nan 8.210 nan 0.000 0.409 101 R N 0.112 120.354 120.500 -0.430 0.000 2.096 101 R HA -0.114 4.218 4.340 -0.013 0.000 0.235 101 R C 2.237 178.404 176.300 -0.223 0.000 1.127 101 R CA 1.457 57.286 56.100 -0.451 0.000 0.968 101 R CB -0.592 29.558 30.300 -0.250 0.000 0.861 101 R HN 0.388 nan 8.270 nan 0.000 0.440 102 A N 0.688 123.405 122.820 -0.171 0.000 2.014 102 A HA -0.030 4.283 4.320 -0.013 0.000 0.218 102 A C 1.509 179.072 177.584 -0.035 0.000 1.163 102 A CA 0.820 52.797 52.037 -0.101 0.000 0.652 102 A CB 0.118 19.030 19.000 -0.146 0.000 0.808 102 A HN 0.022 nan 8.150 nan 0.000 0.449 103 R N 0.020 120.502 120.500 -0.030 0.000 2.702 103 R HA 0.132 4.464 4.340 -0.013 0.000 0.314 103 R C -0.342 175.999 176.300 0.068 0.000 1.152 103 R CA -0.155 55.963 56.100 0.030 0.000 1.097 103 R CB -0.133 30.199 30.300 0.055 0.000 1.343 103 R HN 0.425 nan 8.270 nan 0.000 0.575 104 K N 0.229 120.690 120.400 0.102 0.000 3.020 104 K HA -0.232 4.080 4.320 -0.013 0.000 0.266 104 K C -0.272 176.609 176.600 0.470 0.000 1.067 104 K CA 0.949 57.406 56.287 0.284 0.000 0.780 104 K CB -1.971 30.638 32.500 0.182 0.000 1.220 104 K HN 0.451 nan 8.250 nan 0.000 0.483 105 F N -2.271 117.706 119.950 0.045 0.000 2.884 105 F HA -0.247 4.273 4.527 -0.013 0.000 0.294 105 F C 0.649 176.480 175.800 0.052 0.000 0.723 105 F CA 0.614 58.643 58.000 0.048 0.000 1.294 105 F CB -1.314 37.709 39.000 0.038 0.000 1.551 105 F HN 0.238 nan 8.300 nan 0.000 0.363 106 N N 1.467 120.270 118.700 0.172 0.000 2.439 106 N HA 0.310 5.042 4.740 -0.013 0.000 0.243 106 N C 1.018 176.593 175.510 0.108 0.000 1.088 106 N CA 0.274 53.401 53.050 0.128 0.000 0.940 106 N CB 1.227 39.778 38.487 0.106 0.000 1.180 106 N HN 0.040 nan 8.380 nan 0.000 0.505 107 V N 3.967 123.945 119.914 0.106 0.000 2.252 107 V HA -0.234 3.878 4.120 -0.013 0.000 0.249 107 V C 2.455 178.630 176.094 0.134 0.000 1.056 107 V CA 2.330 64.693 62.300 0.104 0.000 1.022 107 V CB -1.258 30.615 31.823 0.083 0.000 0.641 107 V HN 0.708 nan 8.190 nan 0.000 0.445 108 G N 0.274 109.148 108.800 0.124 0.000 2.514 108 G HA2 -0.263 3.689 3.960 -0.013 0.000 0.217 108 G HA3 -0.263 3.689 3.960 -0.013 0.000 0.217 108 G C 1.670 176.645 174.900 0.125 0.000 1.198 108 G CA 0.953 46.136 45.100 0.138 0.000 0.780 108 G HN 0.375 nan 8.290 nan 0.000 0.565 109 R N 0.861 121.418 120.500 0.095 0.000 2.096 109 R HA -0.110 4.223 4.340 -0.013 0.000 0.240 109 R C 2.983 179.346 176.300 0.104 0.000 1.139 109 R CA 1.469 57.617 56.100 0.080 0.000 0.952 109 R CB -1.264 29.080 30.300 0.074 0.000 0.854 109 R HN 0.369 nan 8.270 nan 0.000 0.436 110 A N 1.020 123.916 122.820 0.126 0.000 1.892 110 A HA -0.250 4.062 4.320 -0.013 0.000 0.218 110 A C 2.117 179.829 177.584 0.214 0.000 1.188 110 A CA 1.620 53.752 52.037 0.159 0.000 0.631 110 A CB -0.897 18.182 19.000 0.132 0.000 0.822 110 A HN 0.428 nan 8.150 nan 0.000 0.447 111 Y N 0.968 121.295 120.300 0.045 0.000 2.181 111 Y HA -0.154 4.388 4.550 -0.012 0.000 0.288 111 Y C 2.216 178.129 175.900 0.022 0.000 1.146 111 Y CA 1.851 59.960 58.100 0.014 0.000 1.164 111 Y CB -0.468 38.004 38.460 0.019 0.000 0.982 111 Y HN 0.370 nan 8.280 nan 0.000 0.515 112 E N 0.464 120.629 120.200 -0.057 0.000 2.118 112 E HA -0.227 4.115 4.350 -0.013 0.000 0.195 112 E C 2.478 179.068 176.600 -0.016 0.000 0.992 112 E CA 1.168 57.479 56.400 -0.149 0.000 0.804 112 E CB -0.752 28.902 29.700 -0.076 0.000 0.741 112 E HN 0.543 nan 8.360 nan 0.000 0.458 113 L N 0.410 121.690 121.223 0.096 0.000 2.083 113 L HA -0.177 4.155 4.340 -0.013 0.000 0.209 113 L C 2.389 179.428 176.870 0.282 0.000 1.083 113 L CA 0.580 55.535 54.840 0.192 0.000 0.752 113 L CB -0.095 42.111 42.059 0.245 0.000 0.899 113 L HN 0.139 nan 8.230 nan 0.000 0.433 114 L N -0.186 121.133 121.223 0.160 0.000 2.093 114 L HA -0.197 4.135 4.340 -0.013 0.000 0.208 114 L C 2.617 179.545 176.870 0.097 0.000 1.085 114 L CA 1.631 56.427 54.840 -0.073 0.000 0.755 114 L CB -0.515 41.386 42.059 -0.263 0.000 0.904 114 L HN 0.135 nan 8.230 nan 0.000 0.435 115 R N -0.811 119.706 120.500 0.028 0.000 2.070 115 R HA -0.104 4.228 4.340 -0.013 0.000 0.233 115 R C 2.186 178.514 176.300 0.046 0.000 1.137 115 R CA 1.363 57.455 56.100 -0.014 0.000 0.945 115 R CB -1.122 29.065 30.300 -0.189 0.000 0.845 115 R HN 0.541 nan 8.270 nan 0.000 0.430 116 G N -0.070 108.764 108.800 0.057 0.000 2.432 116 G HA2 -0.318 3.634 3.960 -0.013 0.000 0.219 116 G HA3 -0.318 3.634 3.960 -0.013 0.000 0.219 116 G C 1.240 176.203 174.900 0.105 0.000 1.135 116 G CA 0.623 45.768 45.100 0.075 0.000 0.767 116 G HN 0.389 nan 8.290 nan 0.000 0.550 117 Y N 1.283 121.596 120.300 0.022 0.000 2.070 117 Y HA -0.179 4.364 4.550 -0.012 0.000 0.280 117 Y C 2.780 178.654 175.900 -0.043 0.000 1.148 117 Y CA 2.042 60.125 58.100 -0.028 0.000 1.125 117 Y CB -0.407 38.154 38.460 0.168 0.000 0.975 117 Y HN 0.028 nan 8.280 nan 0.000 0.492 118 V N 1.269 121.248 119.914 0.108 0.000 2.295 118 V HA -0.338 3.774 4.120 -0.013 0.000 0.246 118 V C 2.281 178.333 176.094 -0.071 0.000 1.049 118 V CA 2.165 64.450 62.300 -0.024 0.000 1.024 118 V CB -1.123 30.750 31.823 0.084 0.000 0.648 118 V HN 0.509 nan 8.190 nan 0.000 0.447 119 N N 0.216 118.913 118.700 -0.005 0.000 2.132 119 N HA -0.259 4.473 4.740 -0.013 0.000 0.191 119 N C 1.662 177.175 175.510 0.006 0.000 1.015 119 N CA 1.960 55.008 53.050 -0.005 0.000 0.864 119 N CB -0.462 38.035 38.487 0.018 0.000 1.006 119 N HN 0.513 nan 8.380 nan 0.000 0.430 120 F N 1.169 121.045 119.950 -0.124 0.000 2.102 120 F HA -0.073 4.446 4.527 -0.013 0.000 0.298 120 F C 2.372 178.179 175.800 0.010 0.000 1.105 120 F CA 1.426 59.408 58.000 -0.030 0.000 1.239 120 F CB -0.241 38.644 39.000 -0.191 0.000 0.991 120 F HN -0.017 nan 8.300 nan 0.000 0.474 121 R N 0.188 120.654 120.500 -0.057 0.000 2.105 121 R HA -0.172 4.160 4.340 -0.013 0.000 0.239 121 R C 2.214 178.456 176.300 -0.097 0.000 1.135 121 R CA 1.868 57.847 56.100 -0.202 0.000 0.967 121 R CB -0.543 29.469 30.300 -0.480 0.000 0.861 121 R HN 0.394 nan 8.270 nan 0.000 0.442 122 L N 0.167 121.323 121.223 -0.111 0.000 2.027 122 L HA -0.177 4.156 4.340 -0.013 0.000 0.206 122 L C 2.400 179.171 176.870 -0.166 0.000 1.074 122 L CA 1.322 56.101 54.840 -0.103 0.000 0.745 122 L CB -0.424 41.584 42.059 -0.084 0.000 0.898 122 L HN 0.220 nan 8.230 nan 0.000 0.433 123 Q N -0.809 118.832 119.800 -0.266 0.000 2.291 123 Q HA -0.099 4.233 4.340 -0.013 0.000 0.205 123 Q C -0.374 175.155 176.000 -0.784 0.000 0.970 123 Q CA 0.971 56.460 55.803 -0.523 0.000 0.876 123 Q CB 0.238 28.587 28.738 -0.648 0.000 0.935 123 Q HN 0.453 nan 8.270 nan 0.000 0.455 124 Y N -0.354 119.782 120.300 -0.272 0.000 2.681 124 Y HA 0.205 4.745 4.550 -0.017 0.000 0.347 124 Y C -1.813 174.076 175.900 -0.017 0.000 1.029 124 Y CA -2.282 55.691 58.100 -0.212 0.000 1.279 124 Y CB 1.185 39.380 38.460 -0.442 0.000 1.096 124 Y HN -0.001 nan 8.280 nan 0.000 0.580 125 P HA -0.188 nan 4.420 nan 0.000 0.215 125 P C 1.270 178.669 177.300 0.165 0.000 1.157 125 P CA 1.630 64.804 63.100 0.124 0.000 0.859 125 P CB 0.473 32.203 31.700 0.049 0.000 0.786 126 E N 1.253 121.526 120.200 0.122 0.000 2.171 126 E HA -0.180 4.163 4.350 -0.013 0.000 0.197 126 E C 1.936 178.576 176.600 0.067 0.000 0.997 126 E CA 1.190 57.645 56.400 0.092 0.000 0.810 126 E CB -1.495 28.253 29.700 0.080 0.000 0.738 126 E HN 0.337 nan 8.360 nan 0.000 0.467 127 L N -0.980 120.279 121.223 0.060 0.000 2.599 127 L HA 0.145 4.477 4.340 -0.013 0.000 0.230 127 L C 1.017 177.564 176.870 -0.539 0.000 1.141 127 L CA 0.365 55.082 54.840 -0.205 0.000 0.877 127 L CB -0.223 41.686 42.059 -0.250 0.000 1.009 127 L HN -0.015 nan 8.230 nan 0.000 0.447 128 F N -2.291 117.736 119.950 0.129 0.000 2.964 128 F HA 0.117 4.636 4.527 -0.013 0.000 0.371 128 F C 1.428 177.284 175.800 0.093 0.000 1.026 128 F CA -0.371 57.704 58.000 0.125 0.000 1.106 128 F CB 0.264 39.341 39.000 0.129 0.000 1.135 128 F HN -0.119 nan 8.300 nan 0.000 0.557 129 D N 0.417 120.946 120.400 0.215 0.000 2.178 129 D HA -0.066 4.567 4.640 -0.013 0.000 0.217 129 D C 2.033 178.396 176.300 0.105 0.000 0.992 129 D CA 2.001 56.089 54.000 0.145 0.000 0.895 129 D CB -0.592 40.274 40.800 0.110 0.000 1.031 129 D HN 0.097 nan 8.370 nan 0.000 0.453 130 S N 0.308 116.056 115.700 0.080 0.000 2.710 130 S HA 0.123 4.586 4.470 -0.013 0.000 0.224 130 S C 0.616 175.248 174.600 0.054 0.000 0.948 130 S CA -0.504 57.733 58.200 0.061 0.000 0.949 130 S CB -0.538 62.691 63.200 0.049 0.000 0.778 130 S HN 0.038 nan 8.310 nan 0.000 0.498 131 L N 3.119 124.380 121.223 0.064 0.000 2.601 131 L HA 0.255 4.587 4.340 -0.013 0.000 0.277 131 L C 0.248 177.140 176.870 0.038 0.000 1.219 131 L CA 0.594 55.462 54.840 0.047 0.000 0.915 131 L CB 0.687 42.788 42.059 0.070 0.000 1.160 131 L HN 0.325 nan 8.230 nan 0.000 0.494 132 S N 6.093 121.801 115.700 0.013 0.000 2.530 132 S HA 0.538 5.001 4.470 -0.013 0.000 0.322 132 S C -1.711 172.868 174.600 -0.035 0.000 1.085 132 S CA -1.392 56.811 58.200 0.005 0.000 1.096 132 S CB 1.275 64.484 63.200 0.015 0.000 0.988 132 S HN 0.549 nan 8.310 nan 0.000 0.466 133 P HA -0.156 nan 4.420 nan 0.000 0.217 133 P C 1.150 178.412 177.300 -0.063 0.000 1.148 133 P CA 1.016 64.016 63.100 -0.166 0.000 0.834 133 P CB 0.239 31.858 31.700 -0.135 0.000 0.783 134 E N -0.463 119.745 120.200 0.013 0.000 2.028 134 E HA -0.148 4.195 4.350 -0.013 0.000 0.190 134 E C 2.022 178.649 176.600 0.044 0.000 0.984 134 E CA 1.060 57.496 56.400 0.061 0.000 0.800 134 E CB -0.513 29.215 29.700 0.046 0.000 0.758 134 E HN 0.054 nan 8.360 nan 0.000 0.448 135 A N 0.663 123.495 122.820 0.019 0.000 1.940 135 A HA -0.166 4.146 4.320 -0.013 0.000 0.219 135 A C 2.375 179.965 177.584 0.010 0.000 1.176 135 A CA 1.656 53.704 52.037 0.019 0.000 0.631 135 A CB -0.709 18.301 19.000 0.018 0.000 0.814 135 A HN 0.236 nan 8.150 nan 0.000 0.446 136 V N -0.178 119.718 119.914 -0.030 0.000 2.307 136 V HA -0.257 3.855 4.120 -0.013 0.000 0.245 136 V C 2.568 178.662 176.094 -0.000 0.000 1.045 136 V CA 2.207 64.467 62.300 -0.066 0.000 1.024 136 V CB -0.898 30.770 31.823 -0.258 0.000 0.651 136 V HN 0.656 nan 8.190 nan 0.000 0.449 137 R N -0.343 120.215 120.500 0.095 0.000 2.117 137 R HA -0.227 4.105 4.340 -0.013 0.000 0.243 137 R C 2.325 178.625 176.300 -0.001 0.000 1.143 137 R CA 2.325 58.482 56.100 0.095 0.000 0.968 137 R CB -0.666 29.702 30.300 0.114 0.000 0.863 137 R HN 0.619 nan 8.270 nan 0.000 0.444 138 C N -0.651 118.660 119.300 0.019 0.000 2.398 138 C HA -0.109 4.343 4.460 -0.013 0.000 0.276 138 C C 2.638 177.645 174.990 0.029 0.000 1.222 138 C CA 1.386 60.414 59.018 0.017 0.000 1.746 138 C CB -1.180 26.578 27.740 0.031 0.000 2.039 138 C HN 0.579 nan 8.230 nan 0.000 0.470 139 T N 1.418 115.999 114.554 0.045 0.000 2.708 139 T HA -0.072 4.270 4.350 -0.013 0.000 0.266 139 T C 1.647 176.382 174.700 0.057 0.000 1.037 139 T CA 1.432 63.576 62.100 0.075 0.000 1.146 139 T CB -0.318 68.599 68.868 0.082 0.000 0.865 139 T HN 0.491 nan 8.240 nan 0.000 0.435 140 I N 0.913 121.504 120.570 0.035 0.000 2.394 140 I HA -0.126 4.036 4.170 -0.013 0.000 0.251 140 I C 2.527 178.650 176.117 0.010 0.000 1.136 140 I CA 1.257 62.578 61.300 0.034 0.000 1.425 140 I CB -0.349 37.684 38.000 0.056 0.000 1.079 140 I HN 0.319 nan 8.210 nan 0.000 0.425 141 E N 0.903 121.086 120.200 -0.027 0.000 2.152 141 E HA -0.134 4.209 4.350 -0.013 0.000 0.192 141 E C 2.325 178.900 176.600 -0.041 0.000 0.983 141 E CA 0.992 57.361 56.400 -0.053 0.000 0.818 141 E CB -0.130 29.526 29.700 -0.073 0.000 0.758 141 E HN 0.490 nan 8.360 nan 0.000 0.467 142 A N 0.410 123.214 122.820 -0.026 0.000 2.070 142 A HA -0.008 4.304 4.320 -0.013 0.000 0.220 142 A C 1.926 179.376 177.584 -0.224 0.000 1.159 142 A CA 1.397 53.402 52.037 -0.053 0.000 0.656 142 A CB -0.507 18.525 19.000 0.053 0.000 0.800 142 A HN 0.395 nan 8.150 nan 0.000 0.453 143 G N -3.656 105.043 108.800 -0.169 0.000 2.163 143 G HA2 -0.204 3.748 3.960 -0.013 0.000 0.213 143 G HA3 -0.204 3.748 3.960 -0.013 0.000 0.213 143 G C -0.249 174.348 174.900 -0.505 0.000 0.991 143 G CA 0.157 45.124 45.100 -0.222 0.000 0.653 143 G HN 0.453 nan 8.290 nan 0.000 0.518 144 Y N 1.058 121.315 120.300 -0.071 0.000 2.388 144 Y HA 0.549 5.094 4.550 -0.009 0.000 0.328 144 Y C -2.040 173.821 175.900 -0.065 0.000 0.963 144 Y CA -2.746 55.297 58.100 -0.095 0.000 1.240 144 Y CB 1.862 40.268 38.460 -0.090 0.000 1.118 144 Y HN 0.043 nan 8.280 nan 0.000 0.484 145 P HA 0.405 nan 4.420 nan 0.000 0.297 145 P C 0.212 177.395 177.300 -0.196 0.000 1.307 145 P CA -0.535 62.517 63.100 -0.080 0.000 0.773 145 P CB 1.159 32.581 31.700 -0.464 0.000 1.265 146 G N -1.496 107.099 108.800 -0.341 0.000 2.461 146 G HA2 0.578 4.531 3.960 -0.013 0.000 0.329 146 G HA3 0.578 4.531 3.960 -0.013 0.000 0.329 146 G C -1.473 173.297 174.900 -0.217 0.000 1.170 146 G CA -0.665 44.096 45.100 -0.564 0.000 0.935 146 G HN 0.320 nan 8.290 nan 0.000 0.492 147 V N 1.562 121.508 119.914 0.053 0.000 2.532 147 V HA 0.241 4.353 4.120 -0.013 0.000 0.294 147 V C 0.216 176.403 176.094 0.154 0.000 1.036 147 V CA -0.696 61.640 62.300 0.059 0.000 0.876 147 V CB 1.448 33.316 31.823 0.075 0.000 1.012 147 V HN 0.693 nan 8.190 nan 0.000 0.432 148 L N 3.591 124.828 121.223 0.024 0.000 2.615 148 L HA -0.012 4.320 4.340 -0.013 0.000 0.284 148 L C 1.842 178.763 176.870 0.085 0.000 1.237 148 L CA 0.662 55.528 54.840 0.043 0.000 0.905 148 L CB 1.392 43.424 42.059 -0.045 0.000 1.149 148 L HN 0.993 nan 8.230 nan 0.000 0.499 149 S N 0.759 116.549 115.700 0.150 0.000 2.547 149 S HA -0.049 4.413 4.470 -0.013 0.000 0.235 149 S C 0.719 175.385 174.600 0.111 0.000 0.980 149 S CA 0.209 58.544 58.200 0.225 0.000 0.941 149 S CB 0.137 63.428 63.200 0.151 0.000 0.763 149 S HN 0.577 nan 8.310 nan 0.000 0.532 150 S N 0.271 115.990 115.700 0.032 0.000 2.599 150 S HA 0.613 5.075 4.470 -0.013 0.000 0.294 150 S C -0.549 174.016 174.600 -0.059 0.000 1.094 150 S CA -1.039 57.157 58.200 -0.007 0.000 0.931 150 S CB 1.239 64.437 63.200 -0.004 0.000 1.093 150 S HN 0.467 nan 8.310 nan 0.000 0.488 151 R N 1.439 121.896 120.500 -0.071 0.000 2.532 151 R HA 0.350 4.683 4.340 -0.013 0.000 0.272 151 R C -0.163 176.075 176.300 -0.104 0.000 1.032 151 R CA -0.789 55.235 56.100 -0.126 0.000 1.089 151 R CB 0.317 30.512 30.300 -0.175 0.000 1.098 151 R HN 0.739 nan 8.270 nan 0.000 0.526 152 D N 0.655 120.978 120.400 -0.128 0.000 2.356 152 D HA -0.064 4.569 4.640 -0.013 0.000 0.258 152 D C 0.483 176.689 176.300 -0.158 0.000 1.279 152 D CA -0.365 53.565 54.000 -0.117 0.000 1.016 152 D CB 0.368 41.135 40.800 -0.055 0.000 1.107 152 D HN 0.526 nan 8.370 nan 0.000 0.544 153 K N -1.460 118.784 120.400 -0.260 0.000 2.574 153 K HA -0.104 4.208 4.320 -0.013 0.000 0.193 153 K C 0.636 177.070 176.600 -0.276 0.000 1.035 153 K CA 0.936 57.059 56.287 -0.273 0.000 0.982 153 K CB -0.436 31.804 32.500 -0.433 0.000 0.795 153 K HN 0.354 nan 8.250 nan 0.000 0.491 154 Y N 0.144 120.367 120.300 -0.129 0.000 2.442 154 Y HA 0.284 4.826 4.550 -0.013 0.000 0.250 154 Y C 1.337 176.840 175.900 -0.662 0.000 1.113 154 Y CA -0.106 57.877 58.100 -0.195 0.000 1.273 154 Y CB 1.156 39.552 38.460 -0.107 0.000 1.138 154 Y HN 0.278 nan 8.280 nan 0.000 0.522 155 G N 1.024 109.225 108.800 -1.000 0.000 2.140 155 G HA2 -0.226 3.726 3.960 -0.013 0.000 0.211 155 G HA3 -0.226 3.726 3.960 -0.013 0.000 0.211 155 G C -0.081 174.556 174.900 -0.438 0.000 1.013 155 G CA -0.597 43.870 45.100 -1.054 0.000 0.705 155 G HN 0.253 nan 8.290 nan 0.000 0.508 156 R N -0.204 120.111 120.500 -0.308 0.000 2.407 156 R HA 0.537 4.869 4.340 -0.013 0.000 0.303 156 R C 0.310 176.424 176.300 -0.310 0.000 0.981 156 R CA -0.864 55.065 56.100 -0.285 0.000 0.905 156 R CB 2.135 32.345 30.300 -0.150 0.000 1.099 156 R HN 0.061 nan 8.270 nan 0.000 0.459 157 V N 3.900 123.521 119.914 -0.490 0.000 2.458 157 V HA -0.023 4.089 4.120 -0.013 0.000 0.287 157 V C 0.322 176.284 176.094 -0.220 0.000 1.009 157 V CA 0.206 62.244 62.300 -0.436 0.000 1.091 157 V CB 0.859 32.263 31.823 -0.699 0.000 0.960 157 V HN 0.451 nan 8.190 nan 0.000 0.476 158 V N 8.068 127.897 119.914 -0.141 0.000 2.353 158 V HA 0.285 4.398 4.120 -0.013 0.000 0.264 158 V C 0.473 176.521 176.094 -0.076 0.000 1.049 158 V CA -0.113 62.143 62.300 -0.075 0.000 0.896 158 V CB 0.789 32.557 31.823 -0.092 0.000 1.025 158 V HN 0.764 nan 8.190 nan 0.000 0.475 159 M N 5.902 125.498 119.600 -0.008 0.000 2.288 159 M HA 0.589 5.061 4.480 -0.013 0.000 0.334 159 M C -0.729 175.500 176.300 -0.118 0.000 1.150 159 M CA -0.237 55.037 55.300 -0.043 0.000 1.118 159 M CB 1.413 34.042 32.600 0.049 0.000 1.501 159 M HN 0.374 nan 8.290 nan 0.000 0.462 160 L N 1.431 122.538 121.223 -0.194 0.000 2.388 160 L HA 0.695 5.028 4.340 -0.013 0.000 0.264 160 L C -1.325 175.543 176.870 -0.003 0.000 0.998 160 L CA -0.642 54.042 54.840 -0.260 0.000 0.817 160 L CB 2.261 43.957 42.059 -0.605 0.000 1.338 160 L HN 0.567 nan 8.230 nan 0.000 0.414 161 F N 2.078 122.028 119.950 -0.000 0.000 2.588 161 F HA 0.429 4.948 4.527 -0.013 0.000 0.314 161 F C -0.954 174.898 175.800 0.087 0.000 1.134 161 F CA -0.518 57.497 58.000 0.025 0.000 0.961 161 F CB 1.777 40.717 39.000 -0.100 0.000 1.239 161 F HN 0.409 nan 8.300 nan 0.000 0.448 162 N N 7.069 125.482 118.700 -0.478 0.000 2.564 162 N HA 0.200 4.932 4.740 -0.013 0.000 0.248 162 N C 0.259 175.533 175.510 -0.393 0.000 0.986 162 N CA -0.173 52.663 53.050 -0.356 0.000 0.921 162 N CB 1.344 39.626 38.487 -0.341 0.000 1.136 162 N HN 0.978 nan 8.380 nan 0.000 0.509 163 I N 1.792 122.289 120.570 -0.122 0.000 2.761 163 I HA 0.001 4.164 4.170 -0.013 0.000 0.261 163 I C 0.889 177.200 176.117 0.323 0.000 1.198 163 I CA 0.320 61.764 61.300 0.241 0.000 1.482 163 I CB 0.126 38.542 38.000 0.694 0.000 1.100 163 I HN 0.583 nan 8.210 nan 0.000 0.445 164 E N 1.503 121.819 120.200 0.193 0.000 2.529 164 E HA -0.217 4.125 4.350 -0.013 0.000 0.259 164 E C 0.298 177.007 176.600 0.181 0.000 0.966 164 E CA 0.357 56.859 56.400 0.171 0.000 0.937 164 E CB 0.211 29.948 29.700 0.061 0.000 0.923 164 E HN 0.383 nan 8.360 nan 0.000 0.468 165 N N 1.997 120.806 118.700 0.182 0.000 2.936 165 N HA -0.242 4.490 4.740 -0.013 0.000 0.236 165 N C -1.057 174.601 175.510 0.246 0.000 0.930 165 N CA 1.114 54.263 53.050 0.166 0.000 0.966 165 N CB -1.544 37.018 38.487 0.124 0.000 1.090 165 N HN 0.579 nan 8.380 nan 0.000 0.592 166 W N 2.497 123.848 121.300 0.087 0.000 2.181 166 W HA 0.376 5.029 4.660 -0.012 0.000 0.335 166 W C 0.002 176.561 176.519 0.066 0.000 1.310 166 W CA 0.077 57.446 57.345 0.039 0.000 1.226 166 W CB 0.319 29.754 29.460 -0.042 0.000 1.155 166 W HN 0.033 nan 8.180 nan 0.000 0.565 167 Q N 3.995 123.578 119.800 -0.361 0.000 2.397 167 Q HA 0.107 4.439 4.340 -0.013 0.000 0.260 167 Q C 1.115 176.722 176.000 -0.655 0.000 1.002 167 Q CA -0.164 55.361 55.803 -0.462 0.000 0.716 167 Q CB 1.620 30.278 28.738 -0.134 0.000 1.258 167 Q HN 0.626 nan 8.270 nan 0.000 0.477 168 S N 1.482 116.589 115.700 -0.988 0.000 2.440 168 S HA -0.282 4.180 4.470 -0.013 0.000 0.240 168 S C 1.667 176.172 174.600 -0.159 0.000 1.014 168 S CA 1.535 59.350 58.200 -0.641 0.000 0.980 168 S CB 0.004 62.861 63.200 -0.571 0.000 0.775 168 S HN 0.716 nan 8.310 nan 0.000 0.499 169 Q N 1.273 120.984 119.800 -0.148 0.000 2.245 169 Q HA 0.033 4.365 4.340 -0.013 0.000 0.201 169 Q C 1.574 177.581 176.000 0.012 0.000 0.955 169 Q CA 1.245 57.021 55.803 -0.044 0.000 0.870 169 Q CB -0.429 28.279 28.738 -0.051 0.000 0.945 169 Q HN 0.745 nan 8.270 nan 0.000 0.461 170 E N 0.484 120.697 120.200 0.021 0.000 2.060 170 E HA 0.179 4.522 4.350 -0.013 0.000 0.189 170 E C 0.398 177.087 176.600 0.148 0.000 0.974 170 E CA 0.453 56.902 56.400 0.081 0.000 0.808 170 E CB 0.489 30.244 29.700 0.092 0.000 0.768 170 E HN 0.286 nan 8.360 nan 0.000 0.453 171 I N 2.196 122.909 120.570 0.237 0.000 2.410 171 I HA 0.076 4.238 4.170 -0.013 0.000 0.286 171 I C 0.146 176.497 176.117 0.390 0.000 1.009 171 I CA -0.631 60.860 61.300 0.318 0.000 1.111 171 I CB 1.814 40.054 38.000 0.400 0.000 1.262 171 I HN -0.005 nan 8.210 nan 0.000 0.443 172 T N 2.156 116.874 114.554 0.275 0.000 2.926 172 T HA 0.073 4.415 4.350 -0.013 0.000 0.307 172 T C 0.976 175.891 174.700 0.358 0.000 1.059 172 T CA -0.053 62.223 62.100 0.295 0.000 1.122 172 T CB 0.707 69.695 68.868 0.198 0.000 0.972 172 T HN 0.464 nan 8.240 nan 0.000 0.545 173 F N 1.640 121.768 119.950 0.297 0.000 2.250 173 F HA -0.117 4.409 4.527 -0.002 0.000 0.301 173 F C 1.798 177.649 175.800 0.085 0.000 1.077 173 F CA 1.696 59.820 58.000 0.205 0.000 1.348 173 F CB -0.060 39.061 39.000 0.201 0.000 1.040 173 F HN 0.660 nan 8.300 nan 0.000 0.509 174 D N 0.238 120.824 120.400 0.310 0.000 2.084 174 D HA -0.173 4.459 4.640 -0.013 0.000 0.196 174 D C 2.057 178.419 176.300 0.102 0.000 0.985 174 D CA 1.529 55.641 54.000 0.186 0.000 0.826 174 D CB -0.628 40.260 40.800 0.146 0.000 0.978 174 D HN 0.419 nan 8.370 nan 0.000 0.456 175 E N 0.525 120.789 120.200 0.106 0.000 2.097 175 E HA -0.163 4.180 4.350 -0.013 0.000 0.196 175 E C 2.339 178.976 176.600 0.062 0.000 1.000 175 E CA 0.653 57.101 56.400 0.080 0.000 0.804 175 E CB -0.148 29.616 29.700 0.107 0.000 0.740 175 E HN 0.340 nan 8.360 nan 0.000 0.454 176 I N 0.760 121.349 120.570 0.031 0.000 2.286 176 I HA -0.265 3.897 4.170 -0.013 0.000 0.248 176 I C 2.289 178.444 176.117 0.064 0.000 1.115 176 I CA 0.918 62.214 61.300 -0.007 0.000 1.392 176 I CB -0.208 37.649 38.000 -0.238 0.000 1.065 176 I HN 0.127 nan 8.210 nan 0.000 0.418 177 L N -0.040 121.186 121.223 0.006 0.000 2.072 177 L HA -0.188 4.145 4.340 -0.013 0.000 0.205 177 L C 2.653 179.566 176.870 0.072 0.000 1.079 177 L CA 1.255 56.119 54.840 0.040 0.000 0.752 177 L CB -0.571 41.501 42.059 0.022 0.000 0.906 177 L HN 0.246 nan 8.230 nan 0.000 0.436 178 Q N 0.035 119.845 119.800 0.017 0.000 2.112 178 Q HA -0.248 4.084 4.340 -0.013 0.000 0.206 178 Q C 2.389 178.417 176.000 0.047 0.000 0.987 178 Q CA 1.913 57.690 55.803 -0.043 0.000 0.858 178 Q CB -0.402 28.300 28.738 -0.060 0.000 0.905 178 Q HN 0.560 nan 8.270 nan 0.000 0.420 179 A N 0.159 123.022 122.820 0.072 0.000 1.883 179 A HA -0.230 4.082 4.320 -0.013 0.000 0.217 179 A C 1.781 179.421 177.584 0.094 0.000 1.186 179 A CA 1.463 53.551 52.037 0.085 0.000 0.624 179 A CB -1.014 18.014 19.000 0.047 0.000 0.822 179 A HN 0.413 nan 8.150 nan 0.000 0.444 180 Y N -0.227 120.055 120.300 -0.029 0.000 2.114 180 Y HA -0.356 4.187 4.550 -0.012 0.000 0.282 180 Y C 2.972 178.781 175.900 -0.152 0.000 1.165 180 Y CA 1.689 59.722 58.100 -0.110 0.000 1.148 180 Y CB -0.827 37.510 38.460 -0.205 0.000 0.972 180 Y HN 0.423 nan 8.280 nan 0.000 0.504 181 C N -1.011 118.324 119.300 0.058 0.000 2.413 181 C HA -0.239 4.214 4.460 -0.013 0.000 0.276 181 C C 2.576 177.671 174.990 0.175 0.000 1.236 181 C CA 0.961 60.023 59.018 0.074 0.000 1.735 181 C CB -1.628 26.248 27.740 0.226 0.000 2.031 181 C HN 0.605 nan 8.230 nan 0.000 0.474 182 F N 1.591 121.580 119.950 0.064 0.000 2.075 182 F HA -0.107 4.412 4.527 -0.014 0.000 0.297 182 F C 2.189 178.032 175.800 0.072 0.000 1.113 182 F CA 1.714 59.764 58.000 0.083 0.000 1.218 182 F CB -0.411 38.628 39.000 0.064 0.000 0.984 182 F HN 0.134 nan 8.300 nan 0.000 0.472 183 I N 0.044 120.756 120.570 0.237 0.000 2.423 183 I HA -0.321 3.841 4.170 -0.013 0.000 0.254 183 I C 2.186 178.307 176.117 0.006 0.000 1.151 183 I CA 0.899 62.273 61.300 0.124 0.000 1.421 183 I CB -0.495 37.551 38.000 0.077 0.000 1.079 183 I HN 0.283 nan 8.210 nan 0.000 0.431 184 L N -0.102 121.085 121.223 -0.060 0.000 2.084 184 L HA -0.093 4.239 4.340 -0.013 0.000 0.202 184 L C 2.641 179.485 176.870 -0.044 0.000 1.074 184 L CA 0.997 55.764 54.840 -0.122 0.000 0.757 184 L CB -0.708 41.130 42.059 -0.369 0.000 0.918 184 L HN 0.183 nan 8.230 nan 0.000 0.444 185 E N 0.645 120.834 120.200 -0.019 0.000 2.097 185 E HA -0.214 4.129 4.350 -0.013 0.000 0.196 185 E C 2.106 178.648 176.600 -0.097 0.000 1.000 185 E CA 1.198 57.592 56.400 -0.010 0.000 0.804 185 E CB -0.096 29.607 29.700 0.005 0.000 0.740 185 E HN 0.342 nan 8.360 nan 0.000 0.454 186 K N 0.607 120.891 120.400 -0.192 0.000 1.980 186 K HA 0.012 4.324 4.320 -0.013 0.000 0.208 186 K C 2.492 179.057 176.600 -0.058 0.000 1.043 186 K CA 0.502 56.695 56.287 -0.157 0.000 0.938 186 K CB -0.920 31.463 32.500 -0.196 0.000 0.724 186 K HN 0.163 nan 8.250 nan 0.000 0.438 187 L N 1.278 122.479 121.223 -0.037 0.000 2.189 187 L HA -0.148 4.184 4.340 -0.013 0.000 0.214 187 L C 2.250 179.099 176.870 -0.036 0.000 1.097 187 L CA 0.787 55.594 54.840 -0.055 0.000 0.764 187 L CB -0.466 41.567 42.059 -0.044 0.000 0.900 187 L HN 0.118 nan 8.230 nan 0.000 0.436 188 L N -0.517 120.709 121.223 0.006 0.000 2.551 188 L HA -0.116 4.216 4.340 -0.013 0.000 0.228 188 L C 2.046 178.883 176.870 -0.056 0.000 1.153 188 L CA 0.504 55.331 54.840 -0.022 0.000 0.851 188 L CB -0.350 41.682 42.059 -0.046 0.000 0.959 188 L HN 0.327 nan 8.230 nan 0.000 0.451 189 E N -0.145 120.030 120.200 -0.041 0.000 2.409 189 E HA -0.109 4.233 4.350 -0.013 0.000 0.198 189 E C 0.707 177.290 176.600 -0.028 0.000 1.024 189 E CA 0.101 56.487 56.400 -0.024 0.000 0.861 189 E CB 0.015 29.712 29.700 -0.005 0.000 0.788 189 E HN 0.275 nan 8.360 nan 0.000 0.521 190 N N 1.455 120.124 118.700 -0.051 0.000 2.485 190 N HA -0.007 4.725 4.740 -0.013 0.000 0.243 190 N C 0.270 175.736 175.510 -0.073 0.000 0.987 190 N CA 0.105 53.119 53.050 -0.061 0.000 0.940 190 N CB 0.891 39.325 38.487 -0.088 0.000 1.122 190 N HN 0.032 nan 8.380 nan 0.000 0.509 191 E N 2.039 122.210 120.200 -0.049 0.000 2.171 191 E HA -0.263 4.079 4.350 -0.013 0.000 0.197 191 E C 0.915 177.480 176.600 -0.058 0.000 0.997 191 E CA 1.199 57.572 56.400 -0.044 0.000 0.810 191 E CB 0.265 29.955 29.700 -0.016 0.000 0.738 191 E HN 0.720 nan 8.360 nan 0.000 0.467 192 E N 0.233 120.394 120.200 -0.066 0.000 2.038 192 E HA -0.191 4.151 4.350 -0.013 0.000 0.195 192 E C 2.026 178.545 176.600 -0.136 0.000 1.000 192 E CA 1.863 58.215 56.400 -0.081 0.000 0.803 192 E CB 0.073 29.727 29.700 -0.076 0.000 0.750 192 E HN 0.113 nan 8.360 nan 0.000 0.448 193 T N 1.045 115.484 114.554 -0.192 0.000 2.665 193 T HA -0.226 4.116 4.350 -0.013 0.000 0.268 193 T C 1.762 176.325 174.700 -0.228 0.000 1.035 193 T CA 1.648 63.563 62.100 -0.309 0.000 1.151 193 T CB -0.277 68.365 68.868 -0.377 0.000 0.862 193 T HN 0.304 nan 8.240 nan 0.000 0.438 194 Q N 0.040 119.756 119.800 -0.140 0.000 2.197 194 Q HA -0.076 4.257 4.340 -0.013 0.000 0.207 194 Q C 2.155 178.105 176.000 -0.084 0.000 0.984 194 Q CA 1.251 56.992 55.803 -0.103 0.000 0.869 194 Q CB -0.340 28.342 28.738 -0.095 0.000 0.906 194 Q HN 0.570 nan 8.270 nan 0.000 0.426 195 I N -0.097 120.430 120.570 -0.073 0.000 3.265 195 I HA -0.077 4.085 4.170 -0.013 0.000 0.282 195 I C 1.456 177.545 176.117 -0.046 0.000 1.207 195 I CA 0.187 61.469 61.300 -0.030 0.000 1.449 195 I CB 0.025 38.030 38.000 0.008 0.000 1.121 195 I HN 0.119 nan 8.210 nan 0.000 0.442 196 N N 0.907 119.547 118.700 -0.102 0.000 2.409 196 N HA 0.123 4.855 4.740 -0.013 0.000 0.174 196 N C 1.069 176.492 175.510 -0.145 0.000 1.037 196 N CA 1.069 54.048 53.050 -0.118 0.000 0.898 196 N CB 0.508 38.889 38.487 -0.176 0.000 1.010 196 N HN 0.387 nan 8.380 nan 0.000 0.445 197 G N 0.480 109.164 108.800 -0.193 0.000 2.660 197 G HA2 -0.212 3.740 3.960 -0.013 0.000 0.215 197 G HA3 -0.212 3.740 3.960 -0.013 0.000 0.215 197 G C -0.873 173.844 174.900 -0.305 0.000 1.345 197 G CA -0.598 44.412 45.100 -0.150 0.000 0.877 197 G HN 0.151 nan 8.290 nan 0.000 0.549 198 F N -1.083 118.688 119.950 -0.298 0.000 2.613 198 F HA 0.735 5.255 4.527 -0.012 0.000 0.342 198 F C 0.753 176.504 175.800 -0.081 0.000 1.066 198 F CA 0.064 57.923 58.000 -0.235 0.000 1.002 198 F CB 2.380 41.154 39.000 -0.377 0.000 1.319 198 F HN 0.905 nan 8.300 nan 0.000 0.495 199 C N 2.695 122.113 119.300 0.197 0.000 2.924 199 C HA 0.619 5.072 4.460 -0.013 0.000 0.400 199 C C -1.155 173.946 174.990 0.184 0.000 1.032 199 C CA -0.714 58.418 59.018 0.190 0.000 1.236 199 C CB -0.624 27.210 27.740 0.157 0.000 1.660 199 C HN 0.661 nan 8.230 nan 0.000 0.510 200 I N 6.869 127.551 120.570 0.187 0.000 2.359 200 I HA 0.491 4.653 4.170 -0.013 0.000 0.294 200 I C -0.149 176.017 176.117 0.081 0.000 0.987 200 I CA -0.446 60.923 61.300 0.114 0.000 1.225 200 I CB 1.239 39.289 38.000 0.083 0.000 1.366 200 I HN 0.454 nan 8.210 nan 0.000 0.466 201 I N 5.639 126.218 120.570 0.014 0.000 2.359 201 I HA 0.327 4.489 4.170 -0.013 0.000 0.294 201 I C 0.021 176.131 176.117 -0.011 0.000 0.987 201 I CA -0.581 60.731 61.300 0.020 0.000 1.225 201 I CB 1.294 39.235 38.000 -0.098 0.000 1.366 201 I HN 0.516 nan 8.210 nan 0.000 0.466 202 E N 4.419 124.564 120.200 -0.092 0.000 2.207 202 E HA 0.150 4.492 4.350 -0.013 0.000 0.250 202 E C -0.525 176.012 176.600 -0.104 0.000 0.890 202 E CA -0.508 55.756 56.400 -0.226 0.000 0.749 202 E CB 1.460 30.757 29.700 -0.672 0.000 1.193 202 E HN 0.327 nan 8.360 nan 0.000 0.423 203 N N 3.299 121.997 118.700 -0.003 0.000 2.739 203 N HA 0.054 4.786 4.740 -0.013 0.000 0.266 203 N C -0.731 174.737 175.510 -0.068 0.000 1.168 203 N CA -0.127 52.895 53.050 -0.048 0.000 1.055 203 N CB -0.507 37.787 38.487 -0.321 0.000 1.393 203 N HN 0.337 nan 8.380 nan 0.000 0.514 204 F N 1.615 121.630 119.950 0.108 0.000 2.913 204 F HA 0.127 4.648 4.527 -0.010 0.000 0.306 204 F C 1.653 177.528 175.800 0.126 0.000 1.205 204 F CA -0.541 57.510 58.000 0.086 0.000 1.359 204 F CB 0.497 39.421 39.000 -0.127 0.000 1.260 204 F HN 0.286 nan 8.300 nan 0.000 0.545 205 K N 0.887 121.433 120.400 0.242 0.000 2.137 205 K HA 0.065 4.378 4.320 -0.013 0.000 0.202 205 K C 2.014 178.712 176.600 0.165 0.000 1.052 205 K CA 1.087 57.460 56.287 0.145 0.000 0.961 205 K CB -0.377 32.063 32.500 -0.099 0.000 0.741 205 K HN 0.271 nan 8.250 nan 0.000 0.452 206 G N -0.454 108.468 108.800 0.203 0.000 3.141 206 G HA2 -0.007 3.945 3.960 -0.013 0.000 0.218 206 G HA3 -0.007 3.945 3.960 -0.013 0.000 0.218 206 G C -0.294 174.810 174.900 0.340 0.000 1.170 206 G CA -0.510 44.717 45.100 0.212 0.000 0.769 206 G HN 0.212 nan 8.290 nan 0.000 0.546 207 F N 4.071 124.183 119.950 0.271 0.000 2.590 207 F HA 0.290 4.807 4.527 -0.016 0.000 0.389 207 F C 1.092 177.036 175.800 0.241 0.000 1.049 207 F CA -0.610 57.570 58.000 0.300 0.000 1.199 207 F CB 0.316 39.454 39.000 0.230 0.000 1.058 207 F HN 0.030 nan 8.300 nan 0.000 0.556 208 T N 3.322 117.757 114.554 -0.198 0.000 2.945 208 T HA 0.373 4.716 4.350 -0.013 0.000 0.286 208 T C 1.205 175.583 174.700 -0.537 0.000 1.025 208 T CA -0.930 61.038 62.100 -0.220 0.000 1.039 208 T CB 1.430 70.229 68.868 -0.116 0.000 1.068 208 T HN 0.670 nan 8.240 nan 0.000 0.497 209 M N 0.363 119.636 119.600 -0.546 0.000 2.213 209 M HA -0.097 4.375 4.480 -0.013 0.000 0.263 209 M C 2.586 178.632 176.300 -0.422 0.000 1.062 209 M CA 1.429 56.301 55.300 -0.713 0.000 1.105 209 M CB -0.488 31.677 32.600 -0.726 0.000 1.385 209 M HN 0.809 nan 8.290 nan 0.000 0.417 210 Q N 0.532 120.154 119.800 -0.297 0.000 2.226 210 Q HA -0.204 4.128 4.340 -0.013 0.000 0.204 210 Q C 1.892 177.778 176.000 -0.189 0.000 0.975 210 Q CA 1.420 57.103 55.803 -0.200 0.000 0.866 210 Q CB 0.143 28.794 28.738 -0.145 0.000 0.915 210 Q HN 0.593 nan 8.270 nan 0.000 0.440 211 Q N -0.890 118.769 119.800 -0.235 0.000 2.123 211 Q HA -0.009 4.324 4.340 -0.013 0.000 0.196 211 Q C 2.051 178.004 176.000 -0.078 0.000 0.958 211 Q CA 0.861 56.584 55.803 -0.134 0.000 0.841 211 Q CB -0.002 28.723 28.738 -0.022 0.000 0.915 211 Q HN 0.427 nan 8.270 nan 0.000 0.455 212 A N 1.233 123.858 122.820 -0.326 0.000 1.883 212 A HA -0.185 4.127 4.320 -0.013 0.000 0.217 212 A C 2.205 179.787 177.584 -0.004 0.000 1.186 212 A CA 1.856 53.849 52.037 -0.073 0.000 0.624 212 A CB -0.811 18.056 19.000 -0.221 0.000 0.822 212 A HN 0.395 nan 8.150 nan 0.000 0.444 213 A N -0.212 122.551 122.820 -0.095 0.000 2.167 213 A HA 0.131 4.443 4.320 -0.013 0.000 0.214 213 A C 2.059 179.620 177.584 -0.039 0.000 1.151 213 A CA 1.522 53.521 52.037 -0.064 0.000 0.735 213 A CB -0.618 18.325 19.000 -0.095 0.000 0.802 213 A HN 1.011 nan 8.150 nan 0.000 0.467 214 S N -0.695 114.984 115.700 -0.035 0.000 2.660 214 S HA 0.402 4.864 4.470 -0.013 0.000 0.227 214 S C 0.090 174.700 174.600 0.017 0.000 0.948 214 S CA -0.376 57.804 58.200 -0.032 0.000 0.948 214 S CB -0.559 62.593 63.200 -0.080 0.000 0.779 214 S HN 0.305 nan 8.310 nan 0.000 0.487 215 L N 2.808 124.061 121.223 0.050 0.000 2.280 215 L HA 0.471 4.803 4.340 -0.013 0.000 0.287 215 L C 0.226 177.083 176.870 -0.023 0.000 1.023 215 L CA -0.709 54.166 54.840 0.058 0.000 0.819 215 L CB 1.124 43.269 42.059 0.144 0.000 1.212 215 L HN 0.117 nan 8.230 nan 0.000 0.420 216 R N 2.166 122.617 120.500 -0.081 0.000 2.370 216 R HA 0.104 4.437 4.340 -0.013 0.000 0.309 216 R C 0.902 177.120 176.300 -0.138 0.000 1.059 216 R CA -0.329 55.715 56.100 -0.094 0.000 0.981 216 R CB 0.727 30.971 30.300 -0.094 0.000 0.972 216 R HN 0.577 nan 8.270 nan 0.000 0.437 217 T N 1.326 115.837 114.554 -0.071 0.000 2.778 217 T HA -0.202 4.141 4.350 -0.013 0.000 0.269 217 T C 1.997 176.610 174.700 -0.146 0.000 1.050 217 T CA 2.125 64.190 62.100 -0.059 0.000 1.137 217 T CB -0.070 68.832 68.868 0.057 0.000 0.860 217 T HN 0.742 nan 8.240 nan 0.000 0.468 218 S N 1.841 117.474 115.700 -0.111 0.000 2.383 218 S HA -0.186 4.276 4.470 -0.013 0.000 0.229 218 S C 1.651 176.152 174.600 -0.165 0.000 1.030 218 S CA 1.267 59.402 58.200 -0.108 0.000 1.002 218 S CB -0.433 62.733 63.200 -0.055 0.000 0.829 218 S HN 0.397 nan 8.310 nan 0.000 0.467 219 D N 1.909 122.157 120.400 -0.253 0.000 2.103 219 D HA 0.076 4.709 4.640 -0.013 0.000 0.199 219 D C 2.072 178.057 176.300 -0.526 0.000 0.978 219 D CA 0.869 54.620 54.000 -0.416 0.000 0.829 219 D CB -0.443 39.947 40.800 -0.683 0.000 0.981 219 D HN 0.361 nan 8.370 nan 0.000 0.464 220 L N 0.638 121.552 121.223 -0.515 0.000 2.043 220 L HA -0.187 4.145 4.340 -0.013 0.000 0.212 220 L C 2.560 179.182 176.870 -0.414 0.000 1.075 220 L CA 1.260 55.864 54.840 -0.394 0.000 0.752 220 L CB -0.436 41.464 42.059 -0.265 0.000 0.891 220 L HN -0.011 nan 8.230 nan 0.000 0.432 221 R N 0.144 120.317 120.500 -0.544 0.000 2.096 221 R HA -0.187 4.145 4.340 -0.013 0.000 0.235 221 R C 2.325 178.469 176.300 -0.261 0.000 1.127 221 R CA 1.272 57.028 56.100 -0.573 0.000 0.968 221 R CB -0.308 29.680 30.300 -0.519 0.000 0.861 221 R HN 0.315 nan 8.270 nan 0.000 0.440 222 K N 0.884 121.158 120.400 -0.210 0.000 2.009 222 K HA -0.195 4.117 4.320 -0.013 0.000 0.210 222 K C 2.160 178.669 176.600 -0.153 0.000 1.049 222 K CA 1.663 57.787 56.287 -0.270 0.000 0.929 222 K CB -0.067 32.289 32.500 -0.240 0.000 0.714 222 K HN 0.084 nan 8.250 nan 0.000 0.440 223 M N 0.365 119.906 119.600 -0.099 0.000 2.084 223 M HA -0.217 4.255 4.480 -0.013 0.000 0.259 223 M C 1.970 178.156 176.300 -0.189 0.000 1.072 223 M CA 1.787 57.015 55.300 -0.119 0.000 1.107 223 M CB -0.157 32.422 32.600 -0.035 0.000 1.299 223 M HN 0.036 nan 8.290 nan 0.000 0.413 224 V N 1.255 121.057 119.914 -0.187 0.000 2.277 224 V HA -0.397 3.716 4.120 -0.013 0.000 0.253 224 V C 1.902 177.922 176.094 -0.123 0.000 1.067 224 V CA 2.428 64.624 62.300 -0.173 0.000 1.047 224 V CB -1.172 30.552 31.823 -0.165 0.000 0.649 224 V HN 0.544 nan 8.190 nan 0.000 0.447 225 D N -0.713 119.659 120.400 -0.047 0.000 2.106 225 D HA -0.246 4.387 4.640 -0.013 0.000 0.191 225 D C 2.082 178.413 176.300 0.051 0.000 0.997 225 D CA 1.997 56.054 54.000 0.095 0.000 0.834 225 D CB -0.456 40.505 40.800 0.268 0.000 0.956 225 D HN 0.498 nan 8.370 nan 0.000 0.448 226 M N -0.009 119.595 119.600 0.007 0.000 2.088 226 M HA -0.254 4.218 4.480 -0.013 0.000 0.256 226 M C 1.555 177.762 176.300 -0.155 0.000 1.071 226 M CA 1.558 56.773 55.300 -0.141 0.000 1.097 226 M CB -0.096 32.400 32.600 -0.174 0.000 1.315 226 M HN -0.009 nan 8.290 nan 0.000 0.406 227 L N 0.362 121.355 121.223 -0.382 0.000 2.141 227 L HA -0.020 4.312 4.340 -0.013 0.000 0.209 227 L C 0.906 177.591 176.870 -0.308 0.000 1.094 227 L CA 1.422 55.849 54.840 -0.688 0.000 0.763 227 L CB -0.820 40.806 42.059 -0.722 0.000 0.908 227 L HN 0.456 nan 8.230 nan 0.000 0.437 228 Q N -0.077 119.646 119.800 -0.128 0.000 2.333 228 Q HA 0.196 4.528 4.340 -0.013 0.000 0.265 228 Q C -0.558 175.458 176.000 0.026 0.000 0.989 228 Q CA -0.690 55.098 55.803 -0.025 0.000 0.842 228 Q CB 1.356 30.087 28.738 -0.013 0.000 1.262 228 Q HN 0.087 nan 8.270 nan 0.000 0.451 229 D N 0.953 121.385 120.400 0.052 0.000 2.737 229 D HA -0.201 4.431 4.640 -0.013 0.000 0.233 229 D C 0.198 176.527 176.300 0.049 0.000 1.155 229 D CA 1.422 55.459 54.000 0.060 0.000 0.667 229 D CB -0.958 39.875 40.800 0.056 0.000 1.060 229 D HN 0.468 nan 8.370 nan 0.000 0.427 230 S N -2.138 113.568 115.700 0.010 0.000 3.148 230 S HA 0.287 4.749 4.470 -0.013 0.000 0.246 230 S C 0.199 174.639 174.600 -0.267 0.000 1.041 230 S CA -0.260 57.829 58.200 -0.185 0.000 0.813 230 S CB 0.440 63.391 63.200 -0.414 0.000 0.813 230 S HN 0.135 nan 8.310 nan 0.000 0.546 231 F N 2.269 122.186 119.950 -0.055 0.000 2.425 231 F HA 0.490 5.008 4.527 -0.015 0.000 0.331 231 F C -2.258 173.463 175.800 -0.132 0.000 1.085 231 F CA -2.307 55.675 58.000 -0.030 0.000 1.028 231 F CB 0.817 39.772 39.000 -0.076 0.000 1.177 231 F HN 0.039 nan 8.300 nan 0.000 0.487 232 P HA 0.188 nan 4.420 nan 0.000 0.228 232 P C -0.905 176.244 177.300 -0.252 0.000 1.748 232 P CA 0.220 63.057 63.100 -0.439 0.000 0.909 232 P CB -0.101 30.959 31.700 -1.066 0.000 1.882 233 A N 0.981 123.717 122.820 -0.141 0.000 2.354 233 A HA 0.697 5.009 4.320 -0.013 0.000 0.321 233 A C -0.156 177.311 177.584 -0.195 0.000 1.125 233 A CA -0.902 50.986 52.037 -0.248 0.000 0.799 233 A CB 1.418 20.000 19.000 -0.697 0.000 1.293 233 A HN 0.073 nan 8.150 nan 0.000 0.452 234 R N 0.950 121.339 120.500 -0.186 0.000 2.346 234 R HA 0.314 4.646 4.340 -0.013 0.000 0.309 234 R C -1.709 174.513 176.300 -0.130 0.000 1.119 234 R CA 0.024 56.073 56.100 -0.085 0.000 1.112 234 R CB 0.364 30.642 30.300 -0.038 0.000 1.132 234 R HN 0.547 nan 8.270 nan 0.000 0.538 235 F N 2.891 122.862 119.950 0.034 0.000 2.434 235 F HA 0.162 4.683 4.527 -0.010 0.000 0.358 235 F C 1.409 177.223 175.800 0.023 0.000 1.136 235 F CA -0.156 57.863 58.000 0.031 0.000 1.157 235 F CB 0.784 39.762 39.000 -0.036 0.000 1.167 235 F HN 0.159 nan 8.300 nan 0.000 0.539 236 K N 2.326 122.815 120.400 0.150 0.000 2.352 236 K HA 0.445 4.758 4.320 -0.013 0.000 0.194 236 K C 0.154 176.819 176.600 0.107 0.000 1.038 236 K CA 0.248 56.584 56.287 0.083 0.000 1.023 236 K CB 0.611 33.115 32.500 0.007 0.000 0.840 236 K HN 0.531 nan 8.250 nan 0.000 0.519 237 A N 1.094 123.994 122.820 0.133 0.000 2.547 237 A HA 0.546 4.859 4.320 -0.013 0.000 0.298 237 A C -1.285 176.321 177.584 0.037 0.000 1.062 237 A CA -0.706 51.397 52.037 0.109 0.000 0.748 237 A CB 0.769 19.873 19.000 0.174 0.000 1.288 237 A HN 0.078 nan 8.150 nan 0.000 0.396 238 I N 3.705 124.241 120.570 -0.056 0.000 2.378 238 I HA 0.407 4.569 4.170 -0.013 0.000 0.291 238 I C -0.536 175.499 176.117 -0.137 0.000 0.992 238 I CA -0.520 60.722 61.300 -0.097 0.000 1.154 238 I CB 1.512 39.458 38.000 -0.091 0.000 1.315 238 I HN 0.623 nan 8.210 nan 0.000 0.448 239 H N 6.085 125.197 119.070 0.070 0.000 2.469 239 H HA 0.474 5.023 4.556 -0.013 0.000 0.342 239 H C -1.219 174.046 175.328 -0.105 0.000 1.115 239 H CA -0.414 55.783 56.048 0.250 0.000 1.204 239 H CB 2.021 32.033 29.762 0.417 0.000 1.492 239 H HN 0.318 nan 8.280 nan 0.000 0.499 240 F N 2.793 122.972 119.950 0.382 0.000 2.508 240 F HA 0.444 4.964 4.527 -0.012 0.000 0.325 240 F C 0.478 176.321 175.800 0.072 0.000 1.090 240 F CA -0.889 57.196 58.000 0.142 0.000 0.945 240 F CB 1.606 40.601 39.000 -0.008 0.000 1.156 240 F HN 0.357 nan 8.300 nan 0.000 0.463 241 I N -0.907 119.741 120.570 0.131 0.000 2.686 241 I HA 0.494 4.656 4.170 -0.013 0.000 0.295 241 I C -0.415 175.719 176.117 0.028 0.000 1.114 241 I CA -0.848 60.397 61.300 -0.092 0.000 1.038 241 I CB 2.061 39.891 38.000 -0.284 0.000 1.238 241 I HN 0.750 nan 8.210 nan 0.000 0.420 242 H N 0.915 119.985 119.070 0.000 0.000 2.958 242 H HA -0.133 4.414 4.556 -0.014 0.000 0.274 242 H C 0.004 175.352 175.328 0.034 0.000 1.184 242 H CA 1.042 57.101 56.048 0.017 0.000 1.143 242 H CB -1.060 28.708 29.762 0.010 0.000 1.297 242 H HN 0.869 nan 8.280 nan 0.000 0.356 243 Q N 1.261 121.103 119.800 0.069 0.000 2.395 243 Q HA 0.278 4.611 4.340 -0.013 0.000 0.271 243 Q C -2.492 173.478 176.000 -0.050 0.000 1.026 243 Q CA -1.166 54.618 55.803 -0.032 0.000 0.900 243 Q CB 0.746 29.308 28.738 -0.293 0.000 1.266 243 Q HN 0.118 nan 8.270 nan 0.000 0.430 244 P HA 0.022 nan 4.420 nan 0.000 0.274 244 P C 0.535 177.574 177.300 -0.436 0.000 1.256 244 P CA -0.421 62.358 63.100 -0.534 0.000 0.795 244 P CB 0.049 30.860 31.700 -1.481 0.000 1.038 245 W N 0.688 121.826 121.300 -0.270 0.000 2.721 245 W HA -0.094 4.558 4.660 -0.013 0.000 0.245 245 W C 0.078 176.601 176.519 0.007 0.000 1.276 245 W CA 0.239 57.544 57.345 -0.067 0.000 1.342 245 W CB -1.339 28.133 29.460 0.019 0.000 1.135 245 W HN 0.389 nan 8.180 nan 0.000 0.654 246 Y N -2.955 117.145 120.300 -0.333 0.000 2.485 246 Y HA 0.286 4.832 4.550 -0.008 0.000 0.260 246 Y C 1.799 177.692 175.900 -0.012 0.000 1.173 246 Y CA -1.478 56.456 58.100 -0.278 0.000 1.252 246 Y CB -1.775 36.243 38.460 -0.737 0.000 1.123 246 Y HN -0.138 nan 8.280 nan 0.000 0.524 247 F N 2.238 122.106 119.950 -0.137 0.000 2.269 247 F HA -0.128 4.391 4.527 -0.013 0.000 0.301 247 F C 1.806 177.581 175.800 -0.041 0.000 1.082 247 F CA 1.764 59.699 58.000 -0.109 0.000 1.360 247 F CB -0.570 38.287 39.000 -0.238 0.000 1.041 247 F HN 0.081 nan 8.300 nan 0.000 0.512 248 T N -0.709 113.751 114.554 -0.156 0.000 2.759 248 T HA -0.200 4.143 4.350 -0.013 0.000 0.269 248 T C 1.939 176.548 174.700 -0.152 0.000 1.042 248 T CA 1.981 63.941 62.100 -0.233 0.000 1.140 248 T CB -0.718 68.103 68.868 -0.078 0.000 0.864 248 T HN 0.294 nan 8.240 nan 0.000 0.455 249 T N 1.788 116.323 114.554 -0.031 0.000 2.788 249 T HA -0.100 4.243 4.350 -0.013 0.000 0.268 249 T C 2.220 176.902 174.700 -0.030 0.000 1.044 249 T CA 1.630 63.734 62.100 0.006 0.000 1.139 249 T CB -0.488 68.419 68.868 0.066 0.000 0.867 249 T HN 0.451 nan 8.240 nan 0.000 0.454 250 T N 0.206 114.722 114.554 -0.063 0.000 2.978 250 T HA 0.050 4.393 4.350 -0.013 0.000 0.262 250 T C 1.522 176.101 174.700 -0.202 0.000 1.063 250 T CA 0.442 62.503 62.100 -0.065 0.000 1.140 250 T CB -0.313 68.579 68.868 0.040 0.000 0.886 250 T HN 0.483 nan 8.240 nan 0.000 0.470 251 Y N 2.602 122.532 120.300 -0.617 0.000 2.163 251 Y HA -0.143 4.398 4.550 -0.015 0.000 0.288 251 Y C 2.128 177.851 175.900 -0.295 0.000 1.136 251 Y CA 1.042 58.775 58.100 -0.613 0.000 1.147 251 Y CB -0.147 37.754 38.460 -0.933 0.000 0.987 251 Y HN 0.084 nan 8.280 nan 0.000 0.509 252 N N -0.241 118.477 118.700 0.030 0.000 2.364 252 N HA -0.144 4.588 4.740 -0.013 0.000 0.183 252 N C 1.697 177.178 175.510 -0.049 0.000 1.022 252 N CA 1.270 54.329 53.050 0.015 0.000 0.883 252 N CB -0.303 38.174 38.487 -0.018 0.000 0.965 252 N HN 0.282 nan 8.380 nan 0.000 0.438 253 V N -0.157 119.732 119.914 -0.041 0.000 2.407 253 V HA -0.068 4.044 4.120 -0.013 0.000 0.245 253 V C 2.142 178.254 176.094 0.030 0.000 1.041 253 V CA 0.967 63.261 62.300 -0.009 0.000 1.040 253 V CB -0.190 31.663 31.823 0.051 0.000 0.671 253 V HN 0.056 nan 8.190 nan 0.000 0.455 254 V N -0.375 119.572 119.914 0.056 0.000 2.788 254 V HA -0.102 4.010 4.120 -0.013 0.000 0.251 254 V C 2.331 178.423 176.094 -0.004 0.000 1.068 254 V CA 1.291 63.737 62.300 0.243 0.000 1.090 254 V CB -0.543 31.319 31.823 0.065 0.000 0.710 254 V HN 0.492 nan 8.190 nan 0.000 0.467 255 K N 0.616 120.916 120.400 -0.167 0.000 2.127 255 K HA -0.225 4.087 4.320 -0.013 0.000 0.208 255 K C -0.299 176.204 176.600 -0.162 0.000 1.047 255 K CA 1.988 58.187 56.287 -0.148 0.000 0.927 255 K CB -0.933 31.574 32.500 0.012 0.000 0.716 255 K HN 0.415 nan 8.250 nan 0.000 0.450 256 P HA -0.100 nan 4.420 nan 0.000 0.218 256 P C 0.777 177.885 177.300 -0.321 0.000 1.149 256 P CA 1.124 64.003 63.100 -0.367 0.000 0.817 256 P CB -0.027 31.337 31.700 -0.559 0.000 0.785 257 F N -0.783 119.133 119.950 -0.056 0.000 2.186 257 F HA -0.028 4.485 4.527 -0.023 0.000 0.299 257 F C 1.318 177.087 175.800 -0.052 0.000 1.090 257 F CA 0.343 58.313 58.000 -0.049 0.000 1.307 257 F CB -1.573 37.394 39.000 -0.056 0.000 1.019 257 F HN -0.228 nan 8.300 nan 0.000 0.489 258 L N 2.031 123.310 121.223 0.094 0.000 2.477 258 L HA 0.067 4.399 4.340 -0.013 0.000 0.272 258 L C 0.557 177.432 176.870 0.008 0.000 1.157 258 L CA -0.176 54.680 54.840 0.026 0.000 0.889 258 L CB 0.078 42.120 42.059 -0.029 0.000 1.158 258 L HN 0.043 nan 8.230 nan 0.000 0.473 259 K N 1.532 121.940 120.400 0.013 0.000 2.336 259 K HA -0.012 4.301 4.320 -0.013 0.000 0.262 259 K C 1.385 177.984 176.600 -0.001 0.000 0.992 259 K CA 0.317 56.609 56.287 0.009 0.000 0.927 259 K CB 0.593 33.102 32.500 0.015 0.000 0.956 259 K HN 0.771 nan 8.250 nan 0.000 0.495 260 S N 1.635 117.336 115.700 0.001 0.000 2.365 260 S HA -0.300 4.162 4.470 -0.013 0.000 0.225 260 S C 1.974 176.571 174.600 -0.005 0.000 1.039 260 S CA 1.754 59.953 58.200 -0.002 0.000 1.033 260 S CB -0.265 62.936 63.200 0.003 0.000 0.887 260 S HN 0.705 nan 8.310 nan 0.000 0.447 261 K N 0.461 120.863 120.400 0.003 0.000 2.059 261 K HA -0.163 4.150 4.320 -0.013 0.000 0.212 261 K C 2.201 178.796 176.600 -0.008 0.000 1.050 261 K CA 1.745 58.035 56.287 0.006 0.000 0.927 261 K CB -0.405 32.106 32.500 0.020 0.000 0.714 261 K HN 0.361 nan 8.250 nan 0.000 0.447 262 L N 1.311 122.527 121.223 -0.012 0.000 2.072 262 L HA -0.060 4.273 4.340 -0.013 0.000 0.205 262 L C 2.059 178.893 176.870 -0.059 0.000 1.079 262 L CA 1.357 56.178 54.840 -0.031 0.000 0.752 262 L CB -0.483 41.553 42.059 -0.039 0.000 0.906 262 L HN 0.285 nan 8.230 nan 0.000 0.436 263 L N -0.534 120.661 121.223 -0.046 0.000 1.990 263 L HA -0.291 4.041 4.340 -0.013 0.000 0.213 263 L C 2.360 179.177 176.870 -0.087 0.000 1.072 263 L CA 1.782 56.598 54.840 -0.041 0.000 0.755 263 L CB -0.551 41.504 42.059 -0.007 0.000 0.889 263 L HN 0.356 nan 8.230 nan 0.000 0.432 264 E N -0.481 119.668 120.200 -0.086 0.000 2.396 264 E HA -0.211 4.131 4.350 -0.013 0.000 0.200 264 E C 1.899 178.326 176.600 -0.288 0.000 1.023 264 E CA 0.632 56.958 56.400 -0.124 0.000 0.857 264 E CB 0.003 29.676 29.700 -0.045 0.000 0.775 264 E HN 0.477 nan 8.360 nan 0.000 0.525 265 R N 0.059 120.378 120.500 -0.301 0.000 2.365 265 R HA 0.133 4.465 4.340 -0.013 0.000 0.223 265 R C 0.051 175.964 176.300 -0.645 0.000 0.899 265 R CA -0.136 55.718 56.100 -0.410 0.000 1.059 265 R CB 0.873 31.108 30.300 -0.108 0.000 1.086 265 R HN -0.078 nan 8.270 nan 0.000 0.522 266 V N 2.179 121.821 119.914 -0.452 0.000 2.555 266 V HA 0.112 4.225 4.120 -0.013 0.000 0.286 266 V C -0.537 175.324 176.094 -0.390 0.000 1.044 266 V CA 0.424 62.605 62.300 -0.198 0.000 1.026 266 V CB 0.525 32.427 31.823 0.132 0.000 0.981 266 V HN 0.002 nan 8.190 nan 0.000 0.480 267 F N 3.523 123.582 119.950 0.183 0.000 2.539 267 F HA 0.508 5.028 4.527 -0.012 0.000 0.328 267 F C -0.130 175.774 175.800 0.173 0.000 1.148 267 F CA -0.795 57.247 58.000 0.069 0.000 0.940 267 F CB 1.895 40.870 39.000 -0.043 0.000 1.194 267 F HN 0.148 nan 8.300 nan 0.000 0.438 268 V N 4.287 124.370 119.914 0.281 0.000 2.328 268 V HA 0.219 4.331 4.120 -0.013 0.000 0.278 268 V C 0.665 176.805 176.094 0.076 0.000 1.021 268 V CA -0.465 62.006 62.300 0.283 0.000 0.838 268 V CB 0.683 32.690 31.823 0.307 0.000 0.999 268 V HN 0.811 nan 8.190 nan 0.000 0.447 269 H N 3.496 122.668 119.070 0.170 0.000 2.562 269 H HA 0.183 4.731 4.556 -0.013 0.000 0.267 269 H C 1.711 177.030 175.328 -0.015 0.000 0.959 269 H CA 0.743 56.829 56.048 0.064 0.000 1.204 269 H CB 0.807 30.544 29.762 -0.041 0.000 1.430 269 H HN 0.893 nan 8.280 nan 0.000 0.545 270 G N 1.996 110.845 108.800 0.081 0.000 2.601 270 G HA2 -0.367 3.585 3.960 -0.013 0.000 0.306 270 G HA3 -0.367 3.585 3.960 -0.013 0.000 0.306 270 G C 0.360 175.195 174.900 -0.109 0.000 1.172 270 G CA 0.897 46.003 45.100 0.009 0.000 0.966 270 G HN 0.438 nan 8.290 nan 0.000 0.542 271 D N 0.657 121.015 120.400 -0.070 0.000 2.520 271 D HA 0.252 4.884 4.640 -0.013 0.000 0.223 271 D C 0.076 176.344 176.300 -0.054 0.000 1.186 271 D CA 0.335 54.265 54.000 -0.118 0.000 0.821 271 D CB 0.431 41.220 40.800 -0.019 0.000 1.072 271 D HN 0.322 nan 8.370 nan 0.000 0.518 272 D N 1.344 121.742 120.400 -0.003 0.000 2.483 272 D HA 0.080 4.712 4.640 -0.013 0.000 0.220 272 D C 0.721 177.049 176.300 0.046 0.000 1.173 272 D CA -0.113 53.911 54.000 0.039 0.000 0.964 272 D CB 0.175 41.013 40.800 0.063 0.000 1.046 272 D HN 0.082 nan 8.370 nan 0.000 0.517 273 L N 2.235 123.456 121.223 -0.002 0.000 2.653 273 L HA 0.064 4.396 4.340 -0.013 0.000 0.232 273 L C 1.935 178.860 176.870 0.092 0.000 1.169 273 L CA -0.067 54.734 54.840 -0.066 0.000 0.951 273 L CB -0.420 41.404 42.059 -0.393 0.000 1.181 273 L HN 0.269 nan 8.230 nan 0.000 0.460 274 S N -0.751 115.028 115.700 0.132 0.000 2.555 274 S HA -0.017 4.446 4.470 -0.013 0.000 0.230 274 S C 1.549 176.224 174.600 0.126 0.000 0.978 274 S CA 0.712 58.999 58.200 0.145 0.000 0.934 274 S CB 0.013 63.280 63.200 0.111 0.000 0.766 274 S HN 0.463 nan 8.310 nan 0.000 0.533 275 G N -0.441 108.443 108.800 0.141 0.000 3.104 275 G HA2 0.287 4.239 3.960 -0.013 0.000 0.237 275 G HA3 0.287 4.239 3.960 -0.013 0.000 0.237 275 G C 0.646 175.636 174.900 0.150 0.000 1.035 275 G CA -0.043 45.136 45.100 0.132 0.000 0.844 275 G HN 0.487 nan 8.290 nan 0.000 0.531 276 F N 0.303 120.210 119.950 -0.072 0.000 2.317 276 F HA 0.279 4.799 4.527 -0.012 0.000 0.290 276 F C 1.933 177.548 175.800 -0.309 0.000 1.075 276 F CA 0.512 58.304 58.000 -0.347 0.000 1.380 276 F CB 0.316 38.816 39.000 -0.833 0.000 1.093 276 F HN 0.065 nan 8.300 nan 0.000 0.524 277 Y N 1.100 121.298 120.300 -0.170 0.000 2.574 277 Y HA -0.099 4.444 4.550 -0.012 0.000 0.294 277 Y C 2.189 177.948 175.900 -0.236 0.000 1.142 277 Y CA 0.834 58.781 58.100 -0.256 0.000 1.314 277 Y CB -0.912 37.526 38.460 -0.036 0.000 0.991 277 Y HN 0.201 nan 8.280 nan 0.000 0.555 278 Q N -0.160 119.616 119.800 -0.041 0.000 2.123 278 Q HA -0.113 4.220 4.340 -0.013 0.000 0.199 278 Q C 1.999 177.940 176.000 -0.099 0.000 0.966 278 Q CA 1.280 57.057 55.803 -0.044 0.000 0.845 278 Q CB -0.027 28.709 28.738 -0.003 0.000 0.907 278 Q HN 0.331 nan 8.270 nan 0.000 0.439 279 E N -0.529 119.567 120.200 -0.173 0.000 2.060 279 E HA 0.014 4.357 4.350 -0.013 0.000 0.189 279 E C 0.112 176.566 176.600 -0.243 0.000 0.974 279 E CA 0.594 56.922 56.400 -0.120 0.000 0.808 279 E CB 0.445 30.078 29.700 -0.112 0.000 0.768 279 E HN 0.197 nan 8.360 nan 0.000 0.453 280 I N 2.377 122.635 120.570 -0.520 0.000 2.389 280 I HA 0.148 4.310 4.170 -0.013 0.000 0.288 280 I C -0.194 175.774 176.117 -0.248 0.000 0.999 280 I CA -1.208 59.823 61.300 -0.449 0.000 1.129 280 I CB 1.310 38.900 38.000 -0.682 0.000 1.288 280 I HN -0.157 nan 8.210 nan 0.000 0.444 281 D N 5.510 125.828 120.400 -0.137 0.000 2.382 281 D HA -0.047 4.585 4.640 -0.013 0.000 0.259 281 D C 1.294 177.581 176.300 -0.021 0.000 1.224 281 D CA 0.382 54.338 54.000 -0.073 0.000 0.894 281 D CB 1.016 41.763 40.800 -0.088 0.000 1.127 281 D HN 0.623 nan 8.370 nan 0.000 0.487 282 E N 3.561 123.726 120.200 -0.058 0.000 2.219 282 E HA -0.345 3.997 4.350 -0.013 0.000 0.198 282 E C 0.991 177.557 176.600 -0.058 0.000 0.998 282 E CA 0.940 57.272 56.400 -0.113 0.000 0.818 282 E CB 0.114 29.434 29.700 -0.633 0.000 0.741 282 E HN 0.427 nan 8.360 nan 0.000 0.477 283 N N 0.703 119.357 118.700 -0.077 0.000 2.223 283 N HA -0.140 4.592 4.740 -0.013 0.000 0.185 283 N C 1.877 177.374 175.510 -0.021 0.000 1.016 283 N CA 1.492 54.511 53.050 -0.052 0.000 0.863 283 N CB -0.176 38.276 38.487 -0.059 0.000 0.983 283 N HN 0.525 nan 8.380 nan 0.000 0.429 284 I N -2.666 117.896 120.570 -0.014 0.000 3.883 284 I HA 0.241 4.403 4.170 -0.013 0.000 0.326 284 I C -0.514 175.616 176.117 0.021 0.000 1.283 284 I CA -0.121 61.177 61.300 -0.004 0.000 1.161 284 I CB 0.014 38.001 38.000 -0.022 0.000 1.012 284 I HN -0.154 nan 8.210 nan 0.000 0.421 285 L N 2.783 124.038 121.223 0.054 0.000 2.307 285 L HA 0.550 4.882 4.340 -0.013 0.000 0.282 285 L C -2.236 174.721 176.870 0.144 0.000 1.051 285 L CA -1.937 52.966 54.840 0.105 0.000 0.804 285 L CB 1.014 43.185 42.059 0.188 0.000 1.197 285 L HN -0.139 nan 8.230 nan 0.000 0.431 286 P HA 0.021 nan 4.420 nan 0.000 0.271 286 P C 0.467 177.900 177.300 0.222 0.000 1.233 286 P CA -0.234 62.997 63.100 0.218 0.000 0.789 286 P CB 0.562 32.460 31.700 0.331 0.000 0.951 287 S N -0.471 115.313 115.700 0.139 0.000 2.400 287 S HA -0.204 4.259 4.470 -0.013 0.000 0.232 287 S C 1.336 175.975 174.600 0.064 0.000 1.025 287 S CA 1.420 59.676 58.200 0.092 0.000 0.993 287 S CB -1.083 62.144 63.200 0.045 0.000 0.808 287 S HN 0.403 nan 8.310 nan 0.000 0.478 288 D N 1.326 121.758 120.400 0.052 0.000 2.190 288 D HA -0.066 4.567 4.640 -0.013 0.000 0.200 288 D C 0.433 176.493 176.300 -0.401 0.000 0.992 288 D CA 1.045 54.925 54.000 -0.200 0.000 0.854 288 D CB -0.255 40.380 40.800 -0.275 0.000 0.936 288 D HN 0.596 nan 8.370 nan 0.000 0.462 289 F N -1.146 118.835 119.950 0.052 0.000 2.855 289 F HA 0.365 4.884 4.527 -0.014 0.000 0.317 289 F C 1.544 177.433 175.800 0.148 0.000 1.169 289 F CA -0.224 57.822 58.000 0.078 0.000 1.299 289 F CB 0.922 39.966 39.000 0.074 0.000 0.962 289 F HN -0.078 nan 8.300 nan 0.000 0.506 290 G N 0.298 109.246 108.800 0.247 0.000 2.159 290 G HA2 -0.201 3.751 3.960 -0.013 0.000 0.256 290 G HA3 -0.201 3.751 3.960 -0.013 0.000 0.256 290 G C 0.642 175.707 174.900 0.276 0.000 0.977 290 G CA -0.159 45.107 45.100 0.276 0.000 0.652 290 G HN 0.777 nan 8.290 nan 0.000 0.531 291 G N -1.196 107.746 108.800 0.237 0.000 2.537 291 G HA2 0.624 4.576 3.960 -0.013 0.000 0.297 291 G HA3 0.624 4.576 3.960 -0.013 0.000 0.297 291 G C 1.213 176.162 174.900 0.081 0.000 1.310 291 G CA 0.944 46.136 45.100 0.154 0.000 1.027 291 G HN 1.007 nan 8.290 nan 0.000 0.505 292 T N -1.783 112.794 114.554 0.039 0.000 2.937 292 T HA 0.144 4.486 4.350 -0.013 0.000 0.260 292 T C 1.453 176.170 174.700 0.029 0.000 1.051 292 T CA 0.009 62.119 62.100 0.018 0.000 1.141 292 T CB -0.448 68.415 68.868 -0.008 0.000 0.879 292 T HN 0.197 nan 8.240 nan 0.000 0.459 293 L N 2.231 123.478 121.223 0.039 0.000 2.503 293 L HA 0.212 4.545 4.340 -0.013 0.000 0.287 293 L C -2.103 174.794 176.870 0.044 0.000 1.252 293 L CA -1.716 53.146 54.840 0.037 0.000 0.835 293 L CB -0.357 41.729 42.059 0.046 0.000 1.099 293 L HN 0.096 nan 8.230 nan 0.000 0.516 294 P HA -0.011 nan 4.420 nan 0.000 0.268 294 P C -0.726 176.599 177.300 0.042 0.000 1.208 294 P CA -0.258 62.852 63.100 0.018 0.000 0.777 294 P CB 0.403 32.098 31.700 -0.008 0.000 0.875 295 K N 2.711 123.133 120.400 0.036 0.000 2.511 295 K HA -0.098 4.214 4.320 -0.013 0.000 0.280 295 K C -0.196 176.452 176.600 0.081 0.000 1.008 295 K CA -0.014 56.311 56.287 0.063 0.000 1.050 295 K CB -0.222 32.293 32.500 0.025 0.000 0.889 295 K HN 0.381 nan 8.250 nan 0.000 0.484 296 Y N 3.377 123.700 120.300 0.038 0.000 2.987 296 Y HA -0.182 4.361 4.550 -0.012 0.000 0.339 296 Y C -0.191 175.694 175.900 -0.025 0.000 1.272 296 Y CA 0.658 58.776 58.100 0.031 0.000 1.562 296 Y CB 0.376 38.887 38.460 0.085 0.000 1.253 296 Y HN 0.624 nan 8.280 nan 0.000 0.604 297 D N 4.576 124.487 120.400 -0.815 0.000 2.381 297 D HA 0.289 4.921 4.640 -0.013 0.000 0.235 297 D C 0.774 176.519 176.300 -0.924 0.000 1.068 297 D CA 0.122 53.739 54.000 -0.638 0.000 0.832 297 D CB 1.245 41.826 40.800 -0.365 0.000 1.101 297 D HN 0.780 nan 8.370 nan 0.000 0.515 298 G N 3.400 111.891 108.800 -0.515 0.000 2.408 298 G HA2 -0.184 3.768 3.960 -0.013 0.000 0.215 298 G HA3 -0.184 3.768 3.960 -0.013 0.000 0.215 298 G C 1.273 176.053 174.900 -0.199 0.000 1.156 298 G CA 0.333 45.293 45.100 -0.233 0.000 0.793 298 G HN 0.474 nan 8.290 nan 0.000 0.535 299 K N 0.847 121.127 120.400 -0.200 0.000 2.032 299 K HA 0.010 4.322 4.320 -0.013 0.000 0.209 299 K C 2.926 179.403 176.600 -0.205 0.000 1.048 299 K CA 1.067 57.248 56.287 -0.177 0.000 0.927 299 K CB -0.271 32.141 32.500 -0.148 0.000 0.712 299 K HN 0.241 nan 8.250 nan 0.000 0.441 300 A N 1.430 124.111 122.820 -0.232 0.000 1.841 300 A HA -0.176 4.136 4.320 -0.013 0.000 0.216 300 A C 2.482 179.905 177.584 -0.270 0.000 1.199 300 A CA 1.919 53.814 52.037 -0.237 0.000 0.621 300 A CB -1.037 17.820 19.000 -0.239 0.000 0.835 300 A HN 0.071 nan 8.150 nan 0.000 0.445 301 V N -0.024 119.740 119.914 -0.250 0.000 2.231 301 V HA -0.328 3.785 4.120 -0.013 0.000 0.248 301 V C 3.099 179.085 176.094 -0.179 0.000 1.054 301 V CA 2.377 64.567 62.300 -0.184 0.000 1.015 301 V CB -1.496 30.372 31.823 0.074 0.000 0.638 301 V HN 0.679 nan 8.190 nan 0.000 0.444 302 A N -0.627 122.106 122.820 -0.145 0.000 1.927 302 A HA -0.357 3.955 4.320 -0.013 0.000 0.220 302 A C 2.283 179.648 177.584 -0.366 0.000 1.185 302 A CA 2.454 54.356 52.037 -0.224 0.000 0.639 302 A CB -0.661 18.189 19.000 -0.250 0.000 0.820 302 A HN 0.695 nan 8.150 nan 0.000 0.451 303 E N -0.399 119.616 120.200 -0.309 0.000 2.058 303 E HA -0.268 4.075 4.350 -0.013 0.000 0.194 303 E C 2.178 178.640 176.600 -0.231 0.000 0.997 303 E CA 1.470 57.703 56.400 -0.279 0.000 0.801 303 E CB -0.210 29.361 29.700 -0.215 0.000 0.746 303 E HN 0.783 nan 8.360 nan 0.000 0.450 304 Q N -0.203 119.420 119.800 -0.294 0.000 2.181 304 Q HA -0.186 4.146 4.340 -0.013 0.000 0.205 304 Q C 2.255 178.211 176.000 -0.074 0.000 0.980 304 Q CA 0.952 56.568 55.803 -0.313 0.000 0.862 304 Q CB -0.034 28.226 28.738 -0.796 0.000 0.905 304 Q HN 0.271 nan 8.270 nan 0.000 0.429 305 L N -0.661 120.580 121.223 0.030 0.000 2.056 305 L HA -0.046 4.286 4.340 -0.013 0.000 0.207 305 L C 0.734 177.957 176.870 0.587 0.000 1.078 305 L CA 1.567 56.649 54.840 0.403 0.000 0.749 305 L CB -0.200 42.190 42.059 0.552 0.000 0.901 305 L HN 0.221 nan 8.230 nan 0.000 0.433 306 F N 0.000 120.010 119.950 0.100 0.000 2.286 306 F HA 0.000 4.519 4.527 -0.014 0.000 0.279 306 F CA 0.000 58.050 58.000 0.083 0.000 1.383 306 F CB 0.000 39.084 39.000 0.139 0.000 1.145 306 F HN 0.000 nan 8.300 nan 0.000 0.574