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 1jhh_1_A DATA FIRST_RESID 2 DATA SEQUENCE KALTARQQEV FDLIRDHISQ TGMPPTRAEI AQRLGFRSPN AAEEHLKALA DATA SEQUENCE RKGVIEIVSG ASRGIRLLQE EEEGLPLVGR VAAGEPLLAQ QHIEGHYQVD DATA SEQUENCE PSLFKPNADF LLRVSGMAMK DIGIMDGDLL AVHKTQDVRN GQVVVARIDD DATA SEQUENCE EVTVKRLKKQ GNKVELLPEN SEFKPIVVDL RQQSFTIEGL AVGVIRN 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.587 176.600 -0.022 0.000 0.988 2 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 2 K CB 0.000 32.476 32.500 -0.039 0.000 1.064 3 A N 1.352 124.155 122.820 -0.028 0.000 2.240 3 A HA 0.270 4.591 4.320 0.000 0.000 0.225 3 A C -1.041 176.527 177.584 -0.028 0.000 2.778 3 A CA -0.488 51.534 52.037 -0.024 0.000 1.834 3 A CB -0.375 18.607 19.000 -0.029 0.000 0.363 3 A HN 0.046 nan 8.150 nan 0.000 0.767 4 L N 1.733 122.943 121.223 -0.022 0.000 2.322 4 L HA 0.585 4.926 4.340 0.000 0.000 0.279 4 L C 1.202 178.079 176.870 0.010 0.000 1.036 4 L CA -0.430 54.401 54.840 -0.015 0.000 0.807 4 L CB 1.776 43.825 42.059 -0.017 0.000 1.226 4 L HN 0.536 nan 8.230 nan 0.000 0.433 5 T N -0.940 113.626 114.554 0.020 0.000 2.766 5 T HA 0.266 4.617 4.350 0.000 0.000 0.295 5 T C 1.268 175.989 174.700 0.034 0.000 1.024 5 T CA -0.011 62.107 62.100 0.029 0.000 1.018 5 T CB 1.379 70.272 68.868 0.041 0.000 1.002 5 T HN 0.662 nan 8.240 nan 0.000 0.532 6 A N 0.860 123.699 122.820 0.032 0.000 1.908 6 A HA -0.105 4.215 4.320 0.000 0.000 0.218 6 A C 2.498 180.100 177.584 0.030 0.000 1.181 6 A CA 1.993 54.048 52.037 0.031 0.000 0.627 6 A CB -0.922 18.095 19.000 0.027 0.000 0.818 6 A HN 0.964 nan 8.150 nan 0.000 0.445 7 R N -0.529 119.987 120.500 0.027 0.000 2.090 7 R HA -0.110 4.230 4.340 0.000 0.000 0.228 7 R C 2.286 178.565 176.300 -0.035 0.000 1.110 7 R CA 1.572 57.669 56.100 -0.004 0.000 0.973 7 R CB -0.291 29.997 30.300 -0.021 0.000 0.869 7 R HN 0.682 nan 8.270 nan 0.000 0.440 8 Q N -0.275 119.534 119.800 0.015 0.000 2.124 8 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 8 Q C 2.020 178.075 176.000 0.090 0.000 0.977 8 Q CA 1.616 57.451 55.803 0.054 0.000 0.850 8 Q CB -0.028 28.750 28.738 0.068 0.000 0.901 8 Q HN 0.283 nan 8.270 nan 0.000 0.429 9 Q N 1.347 121.198 119.800 0.085 0.000 2.084 9 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 9 Q C 1.448 177.516 176.000 0.115 0.000 0.978 9 Q CA 1.676 57.559 55.803 0.134 0.000 0.844 9 Q CB 0.105 28.896 28.738 0.089 0.000 0.898 9 Q HN 0.392 nan 8.270 nan 0.000 0.426 10 E N -0.940 119.291 120.200 0.052 0.000 2.077 10 E HA -0.138 4.212 4.350 0.000 0.000 0.193 10 E C 1.986 178.594 176.600 0.014 0.000 0.989 10 E CA 1.357 57.763 56.400 0.011 0.000 0.800 10 E CB 0.028 29.716 29.700 -0.019 0.000 0.746 10 E HN 0.204 nan 8.360 nan 0.000 0.452 11 V N 1.032 120.975 119.914 0.049 0.000 2.358 11 V HA -0.229 3.892 4.120 0.000 0.000 0.246 11 V C 2.008 178.185 176.094 0.138 0.000 1.047 11 V CA 1.535 63.883 62.300 0.079 0.000 1.035 11 V CB -0.474 31.424 31.823 0.125 0.000 0.658 11 V HN 0.230 nan 8.190 nan 0.000 0.452 12 F N 1.652 121.602 119.950 -0.001 0.000 2.171 12 F HA -0.157 4.370 4.527 0.000 0.000 0.300 12 F C 2.110 177.904 175.800 -0.011 0.000 1.090 12 F CA 1.729 59.728 58.000 -0.000 0.000 1.293 12 F CB -0.498 38.504 39.000 0.003 0.000 1.013 12 F HN 0.237 nan 8.300 nan 0.000 0.486 13 D N 0.104 120.460 120.400 -0.073 0.000 2.144 13 D HA -0.152 4.488 4.640 0.000 0.000 0.200 13 D C 2.303 178.505 176.300 -0.164 0.000 0.978 13 D CA 1.125 55.009 54.000 -0.193 0.000 0.833 13 D CB -0.634 40.104 40.800 -0.103 0.000 0.961 13 D HN 0.322 nan 8.370 nan 0.000 0.470 14 L N 0.823 121.993 121.223 -0.089 0.000 2.046 14 L HA -0.096 4.245 4.340 0.000 0.000 0.208 14 L C 2.093 178.937 176.870 -0.043 0.000 1.077 14 L CA 1.319 56.121 54.840 -0.063 0.000 0.747 14 L CB -0.452 41.575 42.059 -0.053 0.000 0.896 14 L HN -0.015 nan 8.230 nan 0.000 0.432 15 I N -0.735 119.803 120.570 -0.053 0.000 2.163 15 I HA -0.326 3.844 4.170 0.000 0.000 0.243 15 I C 2.648 178.720 176.117 -0.075 0.000 1.085 15 I CA 1.439 62.716 61.300 -0.037 0.000 1.347 15 I CB -0.327 37.688 38.000 0.025 0.000 1.044 15 I HN 0.256 nan 8.210 nan 0.000 0.408 16 R N 0.467 120.836 120.500 -0.219 0.000 2.075 16 R HA -0.158 4.182 4.340 0.000 0.000 0.232 16 R C 1.925 178.139 176.300 -0.144 0.000 1.126 16 R CA 1.577 57.539 56.100 -0.229 0.000 0.963 16 R CB -0.394 29.666 30.300 -0.400 0.000 0.858 16 R HN 0.337 nan 8.270 nan 0.000 0.435 17 D N -0.417 119.901 120.400 -0.137 0.000 2.117 17 D HA -0.174 4.466 4.640 0.000 0.000 0.197 17 D C 1.822 178.078 176.300 -0.073 0.000 0.987 17 D CA 1.137 55.065 54.000 -0.121 0.000 0.829 17 D CB -0.338 40.385 40.800 -0.127 0.000 0.961 17 D HN 0.280 nan 8.370 nan 0.000 0.460 18 H N 0.333 119.340 119.070 -0.105 0.000 2.357 18 H HA -0.003 4.553 4.556 0.000 0.000 0.301 18 H C 2.247 177.535 175.328 -0.067 0.000 1.082 18 H CA 0.883 56.886 56.048 -0.076 0.000 1.342 18 H CB -0.042 29.684 29.762 -0.061 0.000 1.389 18 H HN 0.159 nan 8.280 nan 0.000 0.511 19 I N -0.102 120.511 120.570 0.073 0.000 2.252 19 I HA -0.213 3.957 4.170 0.000 0.000 0.245 19 I C 2.516 178.610 176.117 -0.037 0.000 1.102 19 I CA 0.889 62.205 61.300 0.028 0.000 1.385 19 I CB -0.243 37.762 38.000 0.008 0.000 1.064 19 I HN 0.094 nan 8.210 nan 0.000 0.414 20 S N -0.102 115.555 115.700 -0.071 0.000 2.419 20 S HA -0.255 4.216 4.470 0.000 0.000 0.233 20 S C 1.906 176.444 174.600 -0.104 0.000 1.016 20 S CA 1.372 59.516 58.200 -0.095 0.000 0.974 20 S CB -0.214 62.913 63.200 -0.122 0.000 0.786 20 S HN 0.509 nan 8.310 nan 0.000 0.492 21 Q N 0.310 120.034 119.800 -0.126 0.000 2.349 21 Q HA -0.016 4.325 4.340 0.000 0.000 0.209 21 Q C 1.860 177.774 176.000 -0.145 0.000 0.920 21 Q CA 1.351 57.067 55.803 -0.144 0.000 0.901 21 Q CB 0.119 28.747 28.738 -0.184 0.000 1.021 21 Q HN 0.649 nan 8.270 nan 0.000 0.519 22 T N -5.223 109.236 114.554 -0.158 0.000 2.969 22 T HA 0.357 4.707 4.350 0.000 0.000 0.250 22 T C 1.262 175.936 174.700 -0.043 0.000 1.021 22 T CA 0.638 62.669 62.100 -0.115 0.000 1.003 22 T CB 0.924 69.695 68.868 -0.162 0.000 1.040 22 T HN 0.423 nan 8.240 nan 0.000 0.492 23 G N 2.204 110.988 108.800 -0.027 0.000 2.175 23 G HA2 -0.197 3.764 3.960 0.000 0.000 0.244 23 G HA3 -0.197 3.764 3.960 0.000 0.000 0.244 23 G C -0.021 174.893 174.900 0.024 0.000 0.982 23 G CA 0.331 45.428 45.100 -0.005 0.000 0.641 23 G HN 1.018 nan 8.290 nan 0.000 0.527 24 M N -1.937 117.700 119.600 0.061 0.000 2.531 24 M HA 0.778 5.258 4.480 0.000 0.000 0.286 24 M C -3.297 173.091 176.300 0.146 0.000 1.232 24 M CA -2.439 52.910 55.300 0.083 0.000 0.877 24 M CB 1.882 34.525 32.600 0.072 0.000 1.726 24 M HN -0.121 nan 8.290 nan 0.000 0.463 25 P HA 0.361 nan 4.420 nan 0.000 0.272 25 P C -2.636 174.564 177.300 -0.167 0.000 1.240 25 P CA -0.621 62.475 63.100 -0.006 0.000 0.791 25 P CB -0.135 31.559 31.700 -0.009 0.000 0.978 26 P HA 0.122 nan 4.420 nan 0.000 0.281 26 P C -0.513 176.642 177.300 -0.242 0.000 1.264 26 P CA -0.187 62.532 63.100 -0.635 0.000 0.824 26 P CB 0.524 31.793 31.700 -0.718 0.000 1.092 27 T N -0.840 113.613 114.554 -0.168 0.000 2.816 27 T HA 0.290 4.640 4.350 0.000 0.000 0.282 27 T C 1.382 176.054 174.700 -0.047 0.000 0.993 27 T CA -0.424 61.632 62.100 -0.072 0.000 0.994 27 T CB 0.620 69.465 68.868 -0.040 0.000 1.025 27 T HN 0.129 nan 8.240 nan 0.000 0.529 28 R N 0.613 121.108 120.500 -0.008 0.000 2.096 28 R HA 0.105 4.445 4.340 0.000 0.000 0.235 28 R C 2.708 179.028 176.300 0.033 0.000 1.127 28 R CA 1.675 57.791 56.100 0.026 0.000 0.968 28 R CB -1.372 28.949 30.300 0.036 0.000 0.861 28 R HN 0.840 nan 8.270 nan 0.000 0.440 29 A N 0.726 123.555 122.820 0.015 0.000 1.902 29 A HA -0.185 4.135 4.320 0.000 0.000 0.217 29 A C 1.914 179.498 177.584 -0.001 0.000 1.181 29 A CA 1.572 53.619 52.037 0.016 0.000 0.623 29 A CB -0.386 18.620 19.000 0.010 0.000 0.818 29 A HN 0.372 nan 8.150 nan 0.000 0.443 30 E N -0.285 119.900 120.200 -0.025 0.000 2.077 30 E HA -0.148 4.203 4.350 0.000 0.000 0.193 30 E C 1.884 178.449 176.600 -0.060 0.000 0.989 30 E CA 1.194 57.569 56.400 -0.043 0.000 0.800 30 E CB -0.286 29.368 29.700 -0.076 0.000 0.746 30 E HN 0.703 nan 8.360 nan 0.000 0.452 31 I N 1.082 121.620 120.570 -0.054 0.000 2.179 31 I HA -0.274 3.896 4.170 0.000 0.000 0.242 31 I C 2.598 178.648 176.117 -0.111 0.000 1.088 31 I CA 0.982 62.244 61.300 -0.063 0.000 1.357 31 I CB -0.394 37.622 38.000 0.026 0.000 1.051 31 I HN 0.090 nan 8.210 nan 0.000 0.409 32 A N 0.008 122.837 122.820 0.015 0.000 1.908 32 A HA -0.274 4.047 4.320 0.000 0.000 0.218 32 A C 2.339 179.882 177.584 -0.069 0.000 1.181 32 A CA 1.681 53.752 52.037 0.056 0.000 0.627 32 A CB -0.672 18.422 19.000 0.156 0.000 0.818 32 A HN 0.464 nan 8.150 nan 0.000 0.445 33 Q N -0.191 119.577 119.800 -0.053 0.000 2.020 33 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 33 Q C 2.313 178.253 176.000 -0.101 0.000 0.982 33 Q CA 1.586 57.356 55.803 -0.055 0.000 0.838 33 Q CB -0.252 28.468 28.738 -0.030 0.000 0.899 33 Q HN 0.692 nan 8.270 nan 0.000 0.423 34 R N -0.122 120.304 120.500 -0.123 0.000 2.115 34 R HA -0.025 4.315 4.340 0.000 0.000 0.230 34 R C 2.164 178.336 176.300 -0.214 0.000 1.111 34 R CA 0.836 56.855 56.100 -0.135 0.000 0.976 34 R CB -0.075 30.161 30.300 -0.108 0.000 0.870 34 R HN 0.296 nan 8.270 nan 0.000 0.445 35 L N -0.284 120.711 121.223 -0.380 0.000 2.607 35 L HA 0.231 4.571 4.340 0.000 0.000 0.228 35 L C 0.830 177.404 176.870 -0.494 0.000 1.123 35 L CA 0.112 54.613 54.840 -0.565 0.000 0.890 35 L CB 0.284 41.702 42.059 -1.068 0.000 1.103 35 L HN 0.355 nan 8.230 nan 0.000 0.468 36 G N 0.595 109.227 108.800 -0.280 0.000 2.221 36 G HA2 -0.305 3.656 3.960 0.000 0.000 0.265 36 G HA3 -0.305 3.656 3.960 0.000 0.000 0.265 36 G C 0.180 175.121 174.900 0.069 0.000 1.041 36 G CA -0.156 44.891 45.100 -0.089 0.000 0.807 36 G HN 0.286 nan 8.290 nan 0.000 0.502 37 F N -0.250 119.708 119.950 0.014 0.000 2.410 37 F HA 0.275 4.802 4.527 0.000 0.000 0.334 37 F C 2.268 178.082 175.800 0.024 0.000 1.134 37 F CA -1.156 56.861 58.000 0.030 0.000 1.227 37 F CB 0.598 39.628 39.000 0.050 0.000 1.194 37 F HN 0.008 nan 8.300 nan 0.000 0.571 38 R N 0.729 121.365 120.500 0.227 0.000 2.127 38 R HA -0.076 4.264 4.340 0.000 0.000 0.238 38 R C 0.307 176.665 176.300 0.097 0.000 1.134 38 R CA 1.016 57.185 56.100 0.116 0.000 0.975 38 R CB -1.199 29.139 30.300 0.064 0.000 0.865 38 R HN 0.655 nan 8.270 nan 0.000 0.447 39 S N -2.381 113.390 115.700 0.117 0.000 2.643 39 S HA 0.311 4.781 4.470 0.000 0.000 0.266 39 S C -2.715 171.947 174.600 0.102 0.000 1.130 39 S CA -1.209 57.042 58.200 0.085 0.000 0.817 39 S CB 2.120 65.347 63.200 0.044 0.000 1.107 39 S HN -0.233 nan 8.310 nan 0.000 0.471 40 P HA 0.028 nan 4.420 nan 0.000 0.218 40 P C 1.035 178.367 177.300 0.054 0.000 1.148 40 P CA 1.388 64.531 63.100 0.072 0.000 0.822 40 P CB -0.291 31.435 31.700 0.043 0.000 0.784 41 N N -0.619 118.096 118.700 0.024 0.000 2.149 41 N HA -0.176 4.564 4.740 0.000 0.000 0.188 41 N C 1.711 177.197 175.510 -0.040 0.000 1.019 41 N CA 0.996 54.040 53.050 -0.009 0.000 0.857 41 N CB -0.375 38.100 38.487 -0.019 0.000 0.997 41 N HN 0.072 nan 8.380 nan 0.000 0.426 42 A N 0.991 123.787 122.820 -0.040 0.000 1.898 42 A HA 0.004 4.324 4.320 0.000 0.000 0.216 42 A C 2.297 179.809 177.584 -0.119 0.000 1.181 42 A CA 1.609 53.554 52.037 -0.152 0.000 0.620 42 A CB -0.732 18.157 19.000 -0.185 0.000 0.819 42 A HN 0.355 nan 8.150 nan 0.000 0.442 43 A N -0.238 122.647 122.820 0.109 0.000 1.930 43 A HA -0.114 4.206 4.320 0.000 0.000 0.217 43 A C 1.943 179.606 177.584 0.132 0.000 1.175 43 A CA 2.051 54.248 52.037 0.266 0.000 0.627 43 A CB -0.460 18.721 19.000 0.301 0.000 0.815 43 A HN 0.553 nan 8.150 nan 0.000 0.443 44 E N 0.629 120.857 120.200 0.047 0.000 2.085 44 E HA -0.213 4.137 4.350 0.000 0.000 0.194 44 E C 1.814 178.395 176.600 -0.032 0.000 0.994 44 E CA 1.948 58.356 56.400 0.012 0.000 0.801 44 E CB -0.335 29.361 29.700 -0.007 0.000 0.743 44 E HN 0.713 nan 8.360 nan 0.000 0.453 45 E N -0.802 119.329 120.200 -0.116 0.000 2.085 45 E HA -0.217 4.134 4.350 0.000 0.000 0.194 45 E C 2.157 178.627 176.600 -0.217 0.000 0.994 45 E CA 1.256 57.532 56.400 -0.207 0.000 0.801 45 E CB -0.264 29.235 29.700 -0.335 0.000 0.743 45 E HN 0.495 nan 8.360 nan 0.000 0.453 46 H N 0.318 119.352 119.070 -0.060 0.000 2.389 46 H HA -0.030 4.526 4.556 0.000 0.000 0.299 46 H C 2.320 177.650 175.328 0.004 0.000 1.081 46 H CA 0.849 56.881 56.048 -0.026 0.000 1.345 46 H CB -0.045 29.724 29.762 0.011 0.000 1.393 46 H HN 0.163 nan 8.280 nan 0.000 0.520 47 L N 0.531 121.827 121.223 0.122 0.000 2.093 47 L HA -0.154 4.186 4.340 0.000 0.000 0.208 47 L C 2.530 179.418 176.870 0.029 0.000 1.085 47 L CA 1.060 55.947 54.840 0.079 0.000 0.755 47 L CB -0.240 41.859 42.059 0.068 0.000 0.904 47 L HN 0.140 nan 8.230 nan 0.000 0.435 48 K N 0.127 120.528 120.400 0.002 0.000 2.057 48 K HA -0.146 4.174 4.320 0.000 0.000 0.207 48 K C 2.216 178.802 176.600 -0.023 0.000 1.049 48 K CA 1.397 57.673 56.287 -0.018 0.000 0.931 48 K CB -0.205 32.273 32.500 -0.038 0.000 0.714 48 K HN 0.284 nan 8.250 nan 0.000 0.440 49 A N 1.165 123.971 122.820 -0.023 0.000 1.969 49 A HA -0.080 4.241 4.320 0.000 0.000 0.218 49 A C 2.055 179.621 177.584 -0.030 0.000 1.169 49 A CA 1.028 53.051 52.037 -0.024 0.000 0.635 49 A CB -0.441 18.552 19.000 -0.011 0.000 0.810 49 A HN 0.141 nan 8.150 nan 0.000 0.445 50 L N -0.904 120.306 121.223 -0.022 0.000 2.093 50 L HA -0.151 4.189 4.340 0.000 0.000 0.208 50 L C 3.076 179.896 176.870 -0.082 0.000 1.085 50 L CA 0.977 55.771 54.840 -0.076 0.000 0.755 50 L CB -0.532 41.497 42.059 -0.051 0.000 0.904 50 L HN 0.435 nan 8.230 nan 0.000 0.435 51 A N -0.007 122.789 122.820 -0.040 0.000 1.933 51 A HA -0.232 4.089 4.320 0.000 0.000 0.218 51 A C 2.404 179.964 177.584 -0.040 0.000 1.175 51 A CA 1.566 53.583 52.037 -0.033 0.000 0.628 51 A CB -0.501 18.490 19.000 -0.015 0.000 0.814 51 A HN 0.294 nan 8.150 nan 0.000 0.444 52 R N -0.650 119.826 120.500 -0.040 0.000 2.092 52 R HA -0.097 4.244 4.340 0.000 0.000 0.231 52 R C 1.452 177.723 176.300 -0.048 0.000 1.119 52 R CA 1.567 57.644 56.100 -0.039 0.000 0.970 52 R CB -0.090 30.189 30.300 -0.036 0.000 0.864 52 R HN 0.262 nan 8.270 nan 0.000 0.440 53 K N -0.993 119.367 120.400 -0.067 0.000 2.525 53 K HA 0.122 4.442 4.320 0.000 0.000 0.192 53 K C 0.710 177.254 176.600 -0.093 0.000 1.029 53 K CA 0.808 57.045 56.287 -0.082 0.000 1.029 53 K CB 0.422 32.856 32.500 -0.110 0.000 0.814 53 K HN 0.433 nan 8.250 nan 0.000 0.503 54 G N 0.278 109.029 108.800 -0.083 0.000 2.143 54 G HA2 -0.277 3.684 3.960 0.000 0.000 0.248 54 G HA3 -0.277 3.684 3.960 0.000 0.000 0.248 54 G C 0.828 175.672 174.900 -0.093 0.000 0.991 54 G CA 0.506 45.563 45.100 -0.071 0.000 0.689 54 G HN 0.287 nan 8.290 nan 0.000 0.522 55 V N -1.601 118.210 119.914 -0.172 0.000 3.052 55 V HA 0.586 4.706 4.120 0.000 0.000 0.254 55 V C 1.277 177.333 176.094 -0.063 0.000 1.100 55 V CA 1.396 63.557 62.300 -0.231 0.000 1.112 55 V CB -0.551 30.832 31.823 -0.734 0.000 0.738 55 V HN 1.160 nan 8.190 nan 0.000 0.469 56 I N -2.405 118.141 120.570 -0.040 0.000 3.174 56 I HA 0.759 4.930 4.170 0.000 0.000 0.313 56 I C -0.837 175.289 176.117 0.015 0.000 1.155 56 I CA -0.985 60.337 61.300 0.037 0.000 0.977 56 I CB 2.330 40.374 38.000 0.073 0.000 1.248 56 I HN 0.062 nan 8.210 nan 0.000 0.453 57 E N 2.848 123.064 120.200 0.027 0.000 2.210 57 E HA 0.561 4.911 4.350 0.000 0.000 0.266 57 E C -1.630 174.982 176.600 0.019 0.000 0.883 57 E CA -0.802 55.607 56.400 0.016 0.000 0.761 57 E CB 2.147 31.857 29.700 0.016 0.000 1.156 57 E HN 0.653 nan 8.360 nan 0.000 0.412 58 I N 4.708 125.285 120.570 0.012 0.000 2.297 58 I HA 0.163 4.334 4.170 0.000 0.000 0.291 58 I C -0.454 175.668 176.117 0.009 0.000 1.033 58 I CA -0.818 60.489 61.300 0.012 0.000 1.253 58 I CB 1.497 39.502 38.000 0.008 0.000 1.396 58 I HN 0.347 nan 8.210 nan 0.000 0.476 59 V N 6.613 126.533 119.914 0.010 0.000 2.299 59 V HA 0.043 4.164 4.120 0.000 0.000 0.255 59 V C 0.759 176.857 176.094 0.006 0.000 1.100 59 V CA -0.465 61.840 62.300 0.008 0.000 0.938 59 V CB 0.293 32.122 31.823 0.010 0.000 1.139 59 V HN 0.934 nan 8.190 nan 0.000 0.490 60 S N 4.281 119.984 115.700 0.004 0.000 2.553 60 S HA 0.351 4.821 4.470 0.000 0.000 0.293 60 S C 0.725 175.327 174.600 0.003 0.000 1.296 60 S CA 0.284 58.485 58.200 0.003 0.000 1.046 60 S CB 0.271 63.471 63.200 0.001 0.000 0.810 60 S HN 2.149 nan 8.310 nan 0.000 0.505 61 G N 1.295 110.097 108.800 0.003 0.000 2.856 61 G HA2 0.341 4.301 3.960 0.000 0.000 0.674 61 G HA3 0.341 4.301 3.960 0.000 0.000 0.674 61 G C 0.121 175.023 174.900 0.004 0.000 1.519 61 G CA -0.007 45.095 45.100 0.003 0.000 0.940 61 G HN 2.748 nan 8.290 nan 0.000 0.564 62 A N -0.957 121.865 122.820 0.004 0.000 2.434 62 A HA 0.420 4.740 4.320 0.000 0.000 0.686 62 A C 0.855 178.441 177.584 0.004 0.000 0.139 62 A CA 1.270 53.310 52.037 0.005 0.000 0.029 62 A CB -1.331 17.673 19.000 0.006 0.000 3.971 62 A HN 2.636 nan 8.150 nan 0.000 0.548 63 S N 1.902 117.605 115.700 0.004 0.000 2.572 63 S HA 0.491 4.961 4.470 0.000 0.000 0.279 63 S C 1.213 175.814 174.600 0.002 0.000 1.341 63 S CA 0.712 58.913 58.200 0.002 0.000 1.043 63 S CB -0.043 63.158 63.200 0.003 0.000 0.887 63 S HN 1.605 nan 8.310 nan 0.000 0.516 64 R N 1.225 121.722 120.500 -0.004 0.000 3.422 64 R HA -0.150 4.191 4.340 0.000 0.000 0.267 64 R C 0.515 176.816 176.300 0.002 0.000 1.074 64 R CA 0.601 56.696 56.100 -0.008 0.000 0.718 64 R CB -2.339 27.959 30.300 -0.004 0.000 1.157 64 R HN 0.692 nan 8.270 nan 0.000 0.440 65 G N 0.999 109.801 108.800 0.004 0.000 3.343 65 G HA2 0.442 4.403 3.960 0.000 0.000 0.264 65 G HA3 0.442 4.403 3.960 0.000 0.000 0.264 65 G C 0.110 175.018 174.900 0.013 0.000 0.884 65 G CA -0.266 44.839 45.100 0.009 0.000 1.916 65 G HN 0.235 nan 8.290 nan 0.000 0.618 66 I N 0.202 120.782 120.570 0.017 0.000 2.582 66 I HA 0.508 4.678 4.170 0.000 0.000 0.292 66 I C -0.253 175.884 176.117 0.034 0.000 1.066 66 I CA -0.919 60.397 61.300 0.027 0.000 1.053 66 I CB 2.582 40.600 38.000 0.030 0.000 1.241 66 I HN 0.093 nan 8.210 nan 0.000 0.421 67 R N 5.506 126.031 120.500 0.041 0.000 2.686 67 R HA 0.660 5.000 4.340 0.000 0.000 0.283 67 R C -1.323 175.016 176.300 0.065 0.000 0.978 67 R CA -0.953 55.174 56.100 0.045 0.000 0.897 67 R CB 2.665 32.984 30.300 0.033 0.000 1.192 67 R HN 0.479 nan 8.270 nan 0.000 0.457 68 L N 4.130 125.399 121.223 0.076 0.000 2.350 68 L HA 0.488 4.828 4.340 0.000 0.000 0.275 68 L C -0.138 176.781 176.870 0.082 0.000 1.099 68 L CA -0.424 54.483 54.840 0.112 0.000 0.808 68 L CB 0.637 42.764 42.059 0.114 0.000 1.149 68 L HN 0.357 nan 8.230 nan 0.000 0.442 69 L N 1.988 123.262 121.223 0.085 0.000 2.256 69 L HA 0.385 4.726 4.340 0.000 0.000 0.261 69 L C 0.110 177.016 176.870 0.061 0.000 1.022 69 L CA -0.793 54.079 54.840 0.053 0.000 0.828 69 L CB 1.415 43.491 42.059 0.028 0.000 1.374 69 L HN 0.620 nan 8.230 nan 0.000 0.436 70 Q N -0.275 119.549 119.800 0.041 0.000 2.457 70 Q HA -0.233 4.107 4.340 0.000 0.000 0.283 70 Q C 0.707 176.740 176.000 0.055 0.000 1.234 70 Q CA 0.750 56.577 55.803 0.039 0.000 0.877 70 Q CB -1.093 27.662 28.738 0.027 0.000 1.250 70 Q HN 0.648 nan 8.270 nan 0.000 0.481 71 E N 1.121 121.355 120.200 0.056 0.000 2.072 71 E HA -0.140 4.211 4.350 0.000 0.000 0.191 71 E C 0.618 177.248 176.600 0.050 0.000 0.985 71 E CA 0.539 56.974 56.400 0.058 0.000 0.801 71 E CB 0.063 29.792 29.700 0.049 0.000 0.750 71 E HN 0.417 nan 8.360 nan 0.000 0.452 72 E N 1.986 122.212 120.200 0.043 0.000 2.603 72 E HA -0.102 4.248 4.350 0.000 0.000 0.242 72 E C -0.549 176.075 176.600 0.040 0.000 1.083 72 E CA 0.246 56.672 56.400 0.042 0.000 0.950 72 E CB 0.179 29.901 29.700 0.037 0.000 0.952 72 E HN 0.075 nan 8.360 nan 0.000 0.498 73 E N 3.871 124.099 120.200 0.047 0.000 2.256 73 E HA 0.172 4.523 4.350 0.000 0.000 0.267 73 E C -0.916 175.717 176.600 0.055 0.000 0.892 73 E CA -0.856 55.567 56.400 0.037 0.000 0.775 73 E CB 1.129 30.845 29.700 0.026 0.000 1.207 73 E HN 0.367 nan 8.360 nan 0.000 0.420 74 E N 1.482 121.707 120.200 0.042 0.000 2.331 74 E HA 0.388 4.738 4.350 0.000 0.000 0.272 74 E C 0.355 177.016 176.600 0.100 0.000 1.036 74 E CA 0.826 57.264 56.400 0.063 0.000 0.864 74 E CB 1.373 31.102 29.700 0.047 0.000 1.035 74 E HN 0.848 nan 8.360 nan 0.000 0.408 75 G N 1.845 110.718 108.800 0.122 0.000 2.568 75 G HA2 -0.220 3.740 3.960 0.000 0.000 0.222 75 G HA3 -0.220 3.740 3.960 0.000 0.000 0.222 75 G C -0.934 174.074 174.900 0.180 0.000 1.321 75 G CA -0.437 44.761 45.100 0.163 0.000 0.893 75 G HN 0.430 nan 8.290 nan 0.000 0.569 76 L N 1.239 122.577 121.223 0.191 0.000 2.464 76 L HA 0.529 4.870 4.340 0.000 0.000 0.266 76 L C -2.253 174.630 176.870 0.021 0.000 0.965 76 L CA -1.894 53.029 54.840 0.138 0.000 0.833 76 L CB 2.958 45.087 42.059 0.117 0.000 1.296 76 L HN 0.549 nan 8.230 nan 0.000 0.405 77 P HA 0.171 nan 4.420 nan 0.000 0.278 77 P C -1.186 175.970 177.300 -0.239 0.000 1.238 77 P CA -0.494 62.352 63.100 -0.424 0.000 0.794 77 P CB 1.911 33.362 31.700 -0.414 0.000 0.955 78 L N 4.547 125.559 121.223 -0.351 0.000 2.265 78 L HA 0.309 4.649 4.340 0.000 0.000 0.289 78 L C -0.805 175.973 176.870 -0.154 0.000 1.033 78 L CA -0.584 54.120 54.840 -0.227 0.000 0.814 78 L CB 1.075 42.910 42.059 -0.374 0.000 1.203 78 L HN 0.046 nan 8.230 nan 0.000 0.423 79 V N 6.473 126.357 119.914 -0.050 0.000 2.406 79 V HA 0.617 4.738 4.120 0.000 0.000 0.272 79 V C 0.978 177.046 176.094 -0.044 0.000 1.043 79 V CA 0.255 62.523 62.300 -0.052 0.000 0.915 79 V CB 0.470 32.261 31.823 -0.054 0.000 0.988 79 V HN 0.967 nan 8.190 nan 0.000 0.466 80 G N 4.954 113.722 108.800 -0.054 0.000 3.137 80 G HA2 0.280 4.240 3.960 0.000 0.000 0.163 80 G HA3 0.280 4.240 3.960 0.000 0.000 0.163 80 G C 0.181 175.024 174.900 -0.095 0.000 1.602 80 G CA -0.765 44.304 45.100 -0.052 0.000 1.067 80 G HN 0.568 nan 8.290 nan 0.000 0.568 81 R N -1.130 119.313 120.500 -0.095 0.000 2.734 81 R HA 0.350 4.691 4.340 0.000 0.000 0.266 81 R C -0.705 175.383 176.300 -0.354 0.000 1.044 81 R CA -0.124 55.887 56.100 -0.149 0.000 1.128 81 R CB 0.885 31.132 30.300 -0.088 0.000 1.010 81 R HN 0.124 nan 8.270 nan 0.000 0.461 82 V N 1.565 121.230 119.914 -0.415 0.000 2.667 82 V HA 0.555 4.676 4.120 0.000 0.000 0.308 82 V C -0.019 175.847 176.094 -0.379 0.000 1.048 82 V CA -0.749 61.095 62.300 -0.760 0.000 0.928 82 V CB 1.787 33.341 31.823 -0.449 0.000 1.004 82 V HN 0.926 nan 8.190 nan 0.000 0.444 83 A N 2.638 125.331 122.820 -0.211 0.000 2.311 83 A HA 0.910 5.230 4.320 0.000 0.000 0.334 83 A C 0.214 177.814 177.584 0.025 0.000 1.139 83 A CA -0.255 51.800 52.037 0.031 0.000 0.830 83 A CB 1.142 20.248 19.000 0.177 0.000 1.234 83 A HN 1.345 nan 8.150 nan 0.000 0.483 84 A N -0.080 122.744 122.820 0.007 0.000 2.425 84 A HA 0.503 4.823 4.320 0.000 0.000 0.249 84 A C 1.452 179.037 177.584 0.003 0.000 1.084 84 A CA 0.602 52.638 52.037 -0.002 0.000 0.781 84 A CB -0.650 18.346 19.000 -0.006 0.000 1.019 84 A HN 2.738 nan 8.150 nan 0.000 0.490 85 G N 0.736 109.531 108.800 -0.008 0.000 2.155 85 G HA2 -0.175 3.785 3.960 0.000 0.000 0.257 85 G HA3 -0.175 3.785 3.960 0.000 0.000 0.257 85 G C -0.060 174.826 174.900 -0.023 0.000 0.983 85 G CA 0.610 45.698 45.100 -0.019 0.000 0.676 85 G HN 0.808 nan 8.290 nan 0.000 0.528 86 E N 0.632 120.835 120.200 0.005 0.000 2.222 86 E HA 0.408 4.759 4.350 0.000 0.000 0.267 86 E C -2.295 174.320 176.600 0.024 0.000 0.884 86 E CA -1.799 54.606 56.400 0.008 0.000 0.764 86 E CB 2.443 32.181 29.700 0.063 0.000 1.169 86 E HN 0.195 nan 8.360 nan 0.000 0.413 87 P HA -0.039 nan 4.420 nan 0.000 0.268 87 P C 0.985 178.287 177.300 0.004 0.000 1.208 87 P CA -0.310 62.755 63.100 -0.058 0.000 0.777 87 P CB 1.076 32.711 31.700 -0.109 0.000 0.875 88 L N 2.907 124.096 121.223 -0.056 0.000 2.012 88 L HA -0.137 4.203 4.340 0.000 0.000 0.210 88 L C 1.874 178.705 176.870 -0.065 0.000 1.073 88 L CA 1.833 56.627 54.840 -0.077 0.000 0.748 88 L CB -0.908 41.036 42.059 -0.191 0.000 0.891 88 L HN 0.347 nan 8.230 nan 0.000 0.431 89 L N 0.201 121.306 121.223 -0.197 0.000 2.779 89 L HA 0.271 4.611 4.340 0.000 0.000 0.239 89 L C 0.786 177.541 176.870 -0.191 0.000 1.245 89 L CA -0.429 54.268 54.840 -0.239 0.000 1.064 89 L CB -0.933 40.931 42.059 -0.325 0.000 1.350 89 L HN 0.199 nan 8.230 nan 0.000 0.455 90 A N -0.188 122.507 122.820 -0.208 0.000 2.511 90 A HA 0.061 4.382 4.320 0.000 0.000 0.242 90 A C 1.297 178.675 177.584 -0.342 0.000 1.069 90 A CA -0.273 51.542 52.037 -0.371 0.000 0.763 90 A CB 0.455 19.035 19.000 -0.699 0.000 1.001 90 A HN 0.363 nan 8.150 nan 0.000 0.498 91 Q N 1.103 120.749 119.800 -0.257 0.000 2.152 91 Q HA -0.272 4.068 4.340 0.000 0.000 0.206 91 Q C 2.192 178.092 176.000 -0.166 0.000 0.985 91 Q CA 2.323 58.018 55.803 -0.179 0.000 0.863 91 Q CB -0.385 28.263 28.738 -0.150 0.000 0.904 91 Q HN 1.055 nan 8.270 nan 0.000 0.422 92 Q N -0.641 119.016 119.800 -0.239 0.000 2.291 92 Q HA -0.171 4.170 4.340 0.000 0.000 0.206 92 Q C 1.144 177.106 176.000 -0.064 0.000 0.976 92 Q CA 1.293 56.998 55.803 -0.163 0.000 0.875 92 Q CB -0.243 28.383 28.738 -0.187 0.000 0.927 92 Q HN 0.454 nan 8.270 nan 0.000 0.450 93 H N 0.629 119.645 119.070 -0.091 0.000 2.512 93 H HA 0.177 4.733 4.556 0.000 0.000 0.279 93 H C 0.508 175.768 175.328 -0.114 0.000 0.999 93 H CA -0.052 55.937 56.048 -0.099 0.000 1.283 93 H CB 0.187 29.876 29.762 -0.121 0.000 1.421 93 H HN 0.185 nan 8.280 nan 0.000 0.554 94 I N 2.433 122.987 120.570 -0.026 0.000 2.505 94 I HA -0.050 4.121 4.170 0.000 0.000 0.287 94 I C 0.879 176.938 176.117 -0.097 0.000 1.104 94 I CA 0.426 61.662 61.300 -0.107 0.000 1.387 94 I CB 0.192 38.103 38.000 -0.148 0.000 1.404 94 I HN 0.236 nan 8.210 nan 0.000 0.528 95 E N 4.459 124.582 120.200 -0.128 0.000 2.465 95 E HA 0.420 4.771 4.350 0.000 0.000 0.195 95 E C 0.728 177.240 176.600 -0.146 0.000 1.028 95 E CA -0.250 56.091 56.400 -0.100 0.000 0.899 95 E CB 0.680 30.336 29.700 -0.073 0.000 1.032 95 E HN 0.912 nan 8.360 nan 0.000 0.468 96 G N 0.845 109.508 108.800 -0.227 0.000 2.359 96 G HA2 -0.012 3.948 3.960 0.000 0.000 0.314 96 G HA3 -0.012 3.948 3.960 0.000 0.000 0.314 96 G C -1.563 173.065 174.900 -0.453 0.000 1.364 96 G CA -0.996 43.968 45.100 -0.228 0.000 0.978 96 G HN 0.164 nan 8.290 nan 0.000 0.615 97 H N -0.298 118.667 119.070 -0.176 0.000 2.589 97 H HA 0.529 5.085 4.556 0.000 0.000 0.351 97 H C -1.091 174.263 175.328 0.043 0.000 1.074 97 H CA -0.311 55.680 56.048 -0.096 0.000 1.203 97 H CB 1.885 31.649 29.762 0.002 0.000 1.558 97 H HN 0.379 nan 8.280 nan 0.000 0.522 98 Y N 1.012 121.389 120.300 0.127 0.000 2.409 98 Y HA 0.109 4.659 4.550 0.000 0.000 0.339 98 Y C 0.708 176.668 175.900 0.101 0.000 1.033 98 Y CA -1.149 57.009 58.100 0.097 0.000 1.094 98 Y CB 1.360 39.861 38.460 0.069 0.000 1.210 98 Y HN 0.450 nan 8.280 nan 0.000 0.456 99 Q N 2.859 122.807 119.800 0.247 0.000 2.513 99 Q HA 0.296 4.636 4.340 0.000 0.000 0.227 99 Q C -1.065 175.013 176.000 0.130 0.000 1.257 99 Q CA -0.039 55.857 55.803 0.154 0.000 0.915 99 Q CB 0.213 29.012 28.738 0.102 0.000 1.507 99 Q HN 0.400 nan 8.270 nan 0.000 0.543 100 V N 2.044 122.052 119.914 0.156 0.000 2.638 100 V HA 0.101 4.221 4.120 0.000 0.000 0.306 100 V C -0.182 175.999 176.094 0.144 0.000 1.052 100 V CA -1.157 61.233 62.300 0.149 0.000 0.885 100 V CB 2.307 34.258 31.823 0.212 0.000 0.999 100 V HN 0.473 nan 8.190 nan 0.000 0.424 101 D N 6.634 127.092 120.400 0.096 0.000 2.389 101 D HA 0.117 4.758 4.640 0.000 0.000 0.263 101 D C -1.528 174.846 176.300 0.124 0.000 1.255 101 D CA -1.456 52.589 54.000 0.075 0.000 0.914 101 D CB 1.751 42.559 40.800 0.014 0.000 1.116 101 D HN 0.214 nan 8.370 nan 0.000 0.502 102 P HA -0.127 nan 4.420 nan 0.000 0.219 102 P C 1.012 178.436 177.300 0.206 0.000 1.146 102 P CA 1.006 64.237 63.100 0.218 0.000 0.808 102 P CB 0.078 31.871 31.700 0.156 0.000 0.779 103 S N -1.528 114.230 115.700 0.095 0.000 2.607 103 S HA 0.041 4.511 4.470 0.000 0.000 0.224 103 S C 1.652 176.225 174.600 -0.045 0.000 0.969 103 S CA 0.249 58.475 58.200 0.044 0.000 0.927 103 S CB -1.374 61.840 63.200 0.022 0.000 0.772 103 S HN 0.098 nan 8.310 nan 0.000 0.533 104 L N -0.329 120.802 121.223 -0.153 0.000 2.275 104 L HA 0.150 4.490 4.340 0.000 0.000 0.215 104 L C 0.129 176.649 176.870 -0.584 0.000 1.119 104 L CA 0.671 55.255 54.840 -0.426 0.000 0.790 104 L CB -0.359 41.295 42.059 -0.675 0.000 0.919 104 L HN 0.308 nan 8.230 nan 0.000 0.443 105 F N -0.860 119.083 119.950 -0.011 0.000 2.483 105 F HA 0.512 5.039 4.527 0.000 0.000 0.329 105 F C 0.417 176.194 175.800 -0.039 0.000 1.064 105 F CA -0.824 57.162 58.000 -0.025 0.000 0.986 105 F CB 1.007 39.992 39.000 -0.025 0.000 1.218 105 F HN -0.354 nan 8.300 nan 0.000 0.484 106 K N 2.784 123.260 120.400 0.126 0.000 2.613 106 K HA 0.451 4.772 4.320 0.000 0.000 0.248 106 K C -2.945 173.637 176.600 -0.030 0.000 0.959 106 K CA -1.925 54.372 56.287 0.017 0.000 0.855 106 K CB 1.652 34.148 32.500 -0.007 0.000 1.143 106 K HN 0.328 nan 8.250 nan 0.000 0.437 107 P HA 0.148 nan 4.420 nan 0.000 0.271 107 P C -0.410 176.840 177.300 -0.082 0.000 1.244 107 P CA -0.239 62.707 63.100 -0.256 0.000 0.793 107 P CB 0.485 31.707 31.700 -0.796 0.000 0.984 108 N N -0.389 118.310 118.700 -0.003 0.000 2.454 108 N HA 0.249 4.990 4.740 0.000 0.000 0.254 108 N C -0.218 175.411 175.510 0.198 0.000 1.228 108 N CA -0.464 52.672 53.050 0.144 0.000 0.900 108 N CB 0.336 38.906 38.487 0.138 0.000 1.089 108 N HN 0.432 nan 8.380 nan 0.000 0.449 109 A N 1.355 124.269 122.820 0.157 0.000 2.401 109 A HA 0.095 4.415 4.320 0.000 0.000 0.259 109 A C 0.325 177.925 177.584 0.026 0.000 1.103 109 A CA -0.328 51.699 52.037 -0.016 0.000 0.789 109 A CB 0.454 19.327 19.000 -0.212 0.000 1.035 109 A HN 0.720 nan 8.150 nan 0.000 0.491 110 D N 0.266 120.638 120.400 -0.048 0.000 2.379 110 D HA 0.225 4.865 4.640 0.000 0.000 0.218 110 D C -0.150 176.260 176.300 0.182 0.000 1.006 110 D CA 1.344 55.391 54.000 0.078 0.000 0.893 110 D CB 0.276 41.145 40.800 0.115 0.000 1.019 110 D HN 0.589 nan 8.370 nan 0.000 0.503 111 F N -0.955 118.958 119.950 -0.061 0.000 2.741 111 F HA 0.498 5.025 4.527 0.000 0.000 0.313 111 F C -1.882 173.854 175.800 -0.107 0.000 1.153 111 F CA -1.395 56.557 58.000 -0.080 0.000 0.931 111 F CB 0.842 39.789 39.000 -0.088 0.000 1.335 111 F HN -0.405 nan 8.300 nan 0.000 0.460 112 L N 2.471 123.737 121.223 0.071 0.000 2.325 112 L HA 0.717 5.057 4.340 0.000 0.000 0.278 112 L C -1.233 175.700 176.870 0.105 0.000 1.023 112 L CA -1.106 53.719 54.840 -0.026 0.000 0.811 112 L CB 1.808 43.862 42.059 -0.008 0.000 1.249 112 L HN 0.687 nan 8.230 nan 0.000 0.431 113 L N 3.314 124.558 121.223 0.034 0.000 2.385 113 L HA 0.479 4.819 4.340 0.000 0.000 0.273 113 L C -0.281 176.597 176.870 0.014 0.000 0.990 113 L CA -0.325 54.561 54.840 0.076 0.000 0.821 113 L CB 1.763 43.890 42.059 0.113 0.000 1.279 113 L HN 0.523 nan 8.230 nan 0.000 0.412 114 R N 3.863 124.368 120.500 0.009 0.000 2.347 114 R HA 0.495 4.836 4.340 0.000 0.000 0.304 114 R C -1.201 175.096 176.300 -0.005 0.000 1.072 114 R CA -0.458 55.644 56.100 0.003 0.000 0.980 114 R CB 0.664 30.965 30.300 0.002 0.000 0.986 114 R HN 0.595 nan 8.270 nan 0.000 0.448 115 V N 3.670 123.580 119.914 -0.007 0.000 2.583 115 V HA 0.134 4.254 4.120 0.000 0.000 0.287 115 V C 0.292 176.384 176.094 -0.005 0.000 1.051 115 V CA -0.128 62.164 62.300 -0.012 0.000 1.010 115 V CB 1.455 33.265 31.823 -0.022 0.000 0.988 115 V HN 0.790 nan 8.190 nan 0.000 0.478 116 S N 3.448 119.147 115.700 -0.002 0.000 2.449 116 S HA 0.783 5.253 4.470 0.000 0.000 0.310 116 S C -0.023 174.592 174.600 0.024 0.000 1.096 116 S CA 0.431 58.638 58.200 0.011 0.000 1.095 116 S CB 0.598 63.805 63.200 0.011 0.000 1.007 116 S HN 1.935 nan 8.310 nan 0.000 0.474 117 G N 4.275 113.098 108.800 0.039 0.000 2.707 117 G HA2 -0.103 3.857 3.960 0.000 0.000 0.686 117 G HA3 -0.103 3.857 3.960 0.000 0.000 0.686 117 G C 0.034 174.945 174.900 0.020 0.000 1.315 117 G CA -0.287 44.858 45.100 0.075 0.000 0.832 117 G HN 0.622 nan 8.290 nan 0.000 0.573 118 M N 1.060 120.693 119.600 0.054 0.000 2.419 118 M HA 0.258 4.738 4.480 0.000 0.000 0.252 118 M C 2.389 178.425 176.300 -0.441 0.000 1.143 118 M CA 0.813 56.076 55.300 -0.062 0.000 0.985 118 M CB -0.494 32.160 32.600 0.089 0.000 1.489 118 M HN 1.146 nan 8.290 nan 0.000 0.484 119 A N 0.738 123.071 122.820 -0.811 0.000 2.032 119 A HA -0.112 4.208 4.320 0.000 0.000 0.221 119 A C 1.754 178.957 177.584 -0.634 0.000 1.165 119 A CA 1.401 52.619 52.037 -1.365 0.000 0.645 119 A CB -0.207 18.278 19.000 -0.859 0.000 0.807 119 A HN 0.423 nan 8.150 nan 0.000 0.453 120 M N -1.095 118.298 119.600 -0.344 0.000 2.576 120 M HA 0.186 4.666 4.480 0.000 0.000 0.322 120 M C 1.182 177.401 176.300 -0.135 0.000 1.184 120 M CA 0.002 55.183 55.300 -0.197 0.000 0.967 120 M CB -0.255 32.265 32.600 -0.133 0.000 1.372 120 M HN 0.522 nan 8.290 nan 0.000 0.509 121 K N 1.386 121.697 120.400 -0.147 0.000 2.059 121 K HA -0.218 4.102 4.320 0.000 0.000 0.212 121 K C 0.798 177.368 176.600 -0.051 0.000 1.050 121 K CA 1.942 58.182 56.287 -0.079 0.000 0.927 121 K CB 0.240 32.706 32.500 -0.058 0.000 0.714 121 K HN 0.222 nan 8.250 nan 0.000 0.447 122 D N 0.554 120.923 120.400 -0.052 0.000 2.263 122 D HA -0.136 4.505 4.640 0.000 0.000 0.208 122 D C 1.517 177.801 176.300 -0.027 0.000 0.971 122 D CA 1.191 55.173 54.000 -0.030 0.000 0.867 122 D CB -0.072 40.714 40.800 -0.024 0.000 0.929 122 D HN 0.579 nan 8.370 nan 0.000 0.492 123 I N -4.265 116.284 120.570 -0.035 0.000 3.914 123 I HA 0.423 4.593 4.170 0.000 0.000 0.333 123 I C 1.000 177.104 176.117 -0.022 0.000 1.449 123 I CA -0.053 61.232 61.300 -0.025 0.000 1.135 123 I CB 0.179 38.163 38.000 -0.027 0.000 1.073 123 I HN -0.071 nan 8.210 nan 0.000 0.401 124 G N 2.288 111.074 108.800 -0.023 0.000 2.136 124 G HA2 -0.229 3.732 3.960 0.000 0.000 0.242 124 G HA3 -0.229 3.732 3.960 0.000 0.000 0.242 124 G C -0.068 174.821 174.900 -0.019 0.000 0.989 124 G CA 0.032 45.122 45.100 -0.017 0.000 0.682 124 G HN 0.501 nan 8.290 nan 0.000 0.522 125 I N 1.902 122.451 120.570 -0.034 0.000 2.328 125 I HA 0.415 4.585 4.170 0.000 0.000 0.287 125 I C 0.473 176.564 176.117 -0.042 0.000 1.012 125 I CA -0.723 60.555 61.300 -0.037 0.000 1.195 125 I CB 0.901 38.871 38.000 -0.049 0.000 1.350 125 I HN -0.024 nan 8.210 nan 0.000 0.464 126 M N 3.368 122.953 119.600 -0.025 0.000 2.573 126 M HA 0.312 4.792 4.480 0.000 0.000 0.309 126 M C -0.217 176.076 176.300 -0.012 0.000 1.202 126 M CA -0.868 54.421 55.300 -0.018 0.000 0.975 126 M CB 0.793 33.389 32.600 -0.005 0.000 1.600 126 M HN 0.379 nan 8.290 nan 0.000 0.479 127 D N 0.349 120.748 120.400 -0.002 0.000 2.493 127 D HA 0.318 4.959 4.640 0.000 0.000 0.240 127 D C 1.209 177.514 176.300 0.009 0.000 1.142 127 D CA 2.131 56.135 54.000 0.007 0.000 0.872 127 D CB 0.434 41.247 40.800 0.021 0.000 1.173 127 D HN 0.829 nan 8.370 nan 0.000 0.467 128 G N 2.936 111.741 108.800 0.009 0.000 2.199 128 G HA2 -0.262 3.699 3.960 0.000 0.000 0.254 128 G HA3 -0.262 3.699 3.960 0.000 0.000 0.254 128 G C 0.161 175.071 174.900 0.016 0.000 0.982 128 G CA 0.171 45.279 45.100 0.014 0.000 0.632 128 G HN 0.647 nan 8.290 nan 0.000 0.529 129 D N 0.196 120.600 120.400 0.008 0.000 2.382 129 D HA 0.448 5.088 4.640 0.000 0.000 0.240 129 D C 1.046 177.352 176.300 0.010 0.000 1.146 129 D CA 0.086 54.092 54.000 0.009 0.000 0.897 129 D CB 0.579 41.377 40.800 -0.003 0.000 1.197 129 D HN 0.279 nan 8.370 nan 0.000 0.432 130 L N 2.286 123.520 121.223 0.019 0.000 2.264 130 L HA 0.256 4.596 4.340 0.000 0.000 0.287 130 L C -0.158 176.692 176.870 -0.034 0.000 1.039 130 L CA -0.900 53.949 54.840 0.015 0.000 0.829 130 L CB 0.645 42.744 42.059 0.066 0.000 1.211 130 L HN 0.107 nan 8.230 nan 0.000 0.427 131 L N 3.759 124.942 121.223 -0.067 0.000 2.319 131 L HA 0.465 4.805 4.340 0.000 0.000 0.280 131 L C 0.474 177.199 176.870 -0.242 0.000 1.099 131 L CA 0.225 54.986 54.840 -0.130 0.000 0.828 131 L CB 1.163 43.154 42.059 -0.112 0.000 1.150 131 L HN 0.658 nan 8.230 nan 0.000 0.442 132 A N 5.586 128.184 122.820 -0.370 0.000 2.320 132 A HA 0.626 4.946 4.320 0.000 0.000 0.287 132 A C -0.744 176.525 177.584 -0.524 0.000 1.181 132 A CA -0.436 51.244 52.037 -0.595 0.000 0.831 132 A CB 0.325 18.579 19.000 -1.244 0.000 1.102 132 A HN 0.537 nan 8.150 nan 0.000 0.513 133 V N 3.116 122.653 119.914 -0.629 0.000 2.540 133 V HA 0.286 4.406 4.120 0.000 0.000 0.302 133 V C -0.460 175.315 176.094 -0.532 0.000 1.035 133 V CA -0.558 61.351 62.300 -0.652 0.000 0.873 133 V CB 1.596 32.756 31.823 -1.105 0.000 0.992 133 V HN 0.994 nan 8.190 nan 0.000 0.428 134 H N 3.870 122.740 119.070 -0.334 0.000 2.556 134 H HA 0.388 4.944 4.556 0.000 0.000 0.310 134 H C 0.051 175.321 175.328 -0.096 0.000 1.057 134 H CA -0.381 55.564 56.048 -0.173 0.000 1.264 134 H CB 0.829 30.535 29.762 -0.093 0.000 1.404 134 H HN 0.638 nan 8.280 nan 0.000 0.462 135 K N 4.660 124.814 120.400 -0.410 0.000 2.412 135 K HA 0.216 4.536 4.320 0.000 0.000 0.284 135 K C -0.776 175.632 176.600 -0.320 0.000 1.046 135 K CA 0.441 56.611 56.287 -0.194 0.000 0.999 135 K CB 0.135 32.627 32.500 -0.013 0.000 0.941 135 K HN 0.771 nan 8.250 nan 0.000 0.474 136 T N 2.557 117.036 114.554 -0.125 0.000 2.843 136 T HA 0.102 4.453 4.350 0.000 0.000 0.337 136 T C -0.692 174.002 174.700 -0.010 0.000 1.754 136 T CA -0.579 61.489 62.100 -0.054 0.000 1.052 136 T CB 1.363 70.252 68.868 0.035 0.000 1.588 136 T HN 0.702 nan 8.240 nan 0.000 0.493 137 Q N 0.394 120.195 119.800 0.003 0.000 2.214 137 Q HA 0.204 4.544 4.340 0.000 0.000 0.229 137 Q C -0.665 175.351 176.000 0.025 0.000 0.835 137 Q CA -0.162 55.642 55.803 0.003 0.000 0.953 137 Q CB 0.692 29.426 28.738 -0.006 0.000 1.131 137 Q HN 0.562 nan 8.270 nan 0.000 0.501 138 D N 1.816 122.238 120.400 0.037 0.000 2.453 138 D HA 0.182 4.823 4.640 0.000 0.000 0.223 138 D C -0.591 175.738 176.300 0.049 0.000 1.183 138 D CA -0.206 53.820 54.000 0.043 0.000 0.933 138 D CB 0.456 41.284 40.800 0.047 0.000 1.038 138 D HN -0.017 nan 8.370 nan 0.000 0.513 139 V N 0.788 120.729 119.914 0.046 0.000 3.141 139 V HA 0.772 4.892 4.120 0.000 0.000 0.312 139 V C -0.357 175.762 176.094 0.041 0.000 1.157 139 V CA -1.162 61.165 62.300 0.045 0.000 1.041 139 V CB 2.010 33.861 31.823 0.047 0.000 1.071 139 V HN 0.319 nan 8.190 nan 0.000 0.441 140 R N 0.079 120.600 120.500 0.035 0.000 2.888 140 R HA 0.483 4.824 4.340 0.000 0.000 0.266 140 R C -0.573 175.744 176.300 0.029 0.000 1.020 140 R CA -0.823 55.295 56.100 0.030 0.000 0.963 140 R CB 1.381 31.694 30.300 0.021 0.000 1.197 140 R HN 0.844 nan 8.270 nan 0.000 0.481 141 N N 0.097 118.811 118.700 0.024 0.000 2.412 141 N HA 0.060 4.800 4.740 0.000 0.000 0.254 141 N C 0.740 176.259 175.510 0.015 0.000 1.232 141 N CA 1.348 54.410 53.050 0.019 0.000 0.880 141 N CB 0.464 38.959 38.487 0.012 0.000 1.076 141 N HN 0.859 nan 8.380 nan 0.000 0.458 142 G N 0.935 109.744 108.800 0.014 0.000 2.217 142 G HA2 -0.284 3.676 3.960 0.000 0.000 0.246 142 G HA3 -0.284 3.676 3.960 0.000 0.000 0.246 142 G C 0.028 174.933 174.900 0.009 0.000 0.990 142 G CA -0.212 44.893 45.100 0.009 0.000 0.627 142 G HN 0.580 nan 8.290 nan 0.000 0.522 143 Q N -0.067 119.742 119.800 0.014 0.000 2.260 143 Q HA 0.566 4.906 4.340 0.000 0.000 0.242 143 Q C 0.079 176.086 176.000 0.011 0.000 0.932 143 Q CA -0.591 55.218 55.803 0.011 0.000 0.891 143 Q CB 2.269 31.017 28.738 0.016 0.000 1.222 143 Q HN 0.147 nan 8.270 nan 0.000 0.453 144 V N 3.409 123.323 119.914 0.001 0.000 2.408 144 V HA 0.204 4.324 4.120 0.000 0.000 0.267 144 V C 0.098 176.188 176.094 -0.006 0.000 1.047 144 V CA -0.242 62.054 62.300 -0.006 0.000 0.937 144 V CB 0.511 32.322 31.823 -0.020 0.000 0.999 144 V HN 0.553 nan 8.190 nan 0.000 0.472 145 V N 3.884 123.802 119.914 0.006 0.000 3.046 145 V HA 0.754 4.874 4.120 0.000 0.000 0.316 145 V C -0.439 175.652 176.094 -0.004 0.000 1.104 145 V CA -0.842 61.460 62.300 0.004 0.000 1.006 145 V CB 2.281 34.121 31.823 0.028 0.000 1.058 145 V HN 0.353 nan 8.190 nan 0.000 0.440 146 V N 2.374 122.278 119.914 -0.017 0.000 2.347 146 V HA 0.837 4.957 4.120 0.000 0.000 0.280 146 V C 0.535 176.602 176.094 -0.045 0.000 1.021 146 V CA 0.410 62.701 62.300 -0.015 0.000 0.847 146 V CB 0.619 32.447 31.823 0.007 0.000 0.990 146 V HN 1.398 nan 8.190 nan 0.000 0.444 147 A N 5.373 128.161 122.820 -0.054 0.000 2.380 147 A HA 0.908 5.228 4.320 0.000 0.000 0.315 147 A C -0.450 177.053 177.584 -0.135 0.000 1.101 147 A CA -0.927 51.011 52.037 -0.166 0.000 0.771 147 A CB 1.578 20.513 19.000 -0.108 0.000 1.287 147 A HN 0.750 nan 8.150 nan 0.000 0.436 148 R N 0.992 121.349 120.500 -0.238 0.000 2.393 148 R HA 0.605 4.945 4.340 0.000 0.000 0.315 148 R C -1.836 174.424 176.300 -0.067 0.000 0.952 148 R CA -0.468 55.557 56.100 -0.125 0.000 0.842 148 R CB 0.733 30.957 30.300 -0.127 0.000 1.163 148 R HN 0.563 nan 8.270 nan 0.000 0.450 149 I N 4.432 125.029 120.570 0.045 0.000 2.354 149 I HA 0.176 4.346 4.170 0.000 0.000 0.286 149 I C -0.494 175.661 176.117 0.064 0.000 1.007 149 I CA -0.428 60.949 61.300 0.129 0.000 1.167 149 I CB 1.733 39.830 38.000 0.162 0.000 1.320 149 I HN 0.676 nan 8.210 nan 0.000 0.458 150 D N 5.705 126.139 120.400 0.056 0.000 2.740 150 D HA -0.240 4.400 4.640 0.000 0.000 0.231 150 D C 0.308 176.614 176.300 0.011 0.000 1.194 150 D CA 1.066 55.083 54.000 0.029 0.000 0.673 150 D CB -0.462 40.356 40.800 0.030 0.000 0.995 150 D HN 0.770 nan 8.370 nan 0.000 0.411 151 D N -1.418 118.980 120.400 -0.004 0.000 2.495 151 D HA -0.190 4.450 4.640 0.000 0.000 0.175 151 D C 0.213 176.501 176.300 -0.021 0.000 1.040 151 D CA 1.493 55.483 54.000 -0.017 0.000 1.049 151 D CB -0.759 40.033 40.800 -0.013 0.000 1.105 151 D HN 0.597 nan 8.370 nan 0.000 0.457 152 E N 0.640 120.837 120.200 -0.006 0.000 2.259 152 E HA 0.404 4.755 4.350 0.000 0.000 0.281 152 E C -0.066 176.528 176.600 -0.009 0.000 1.027 152 E CA -0.365 56.031 56.400 -0.006 0.000 0.838 152 E CB 1.982 31.690 29.700 0.013 0.000 1.066 152 E HN -0.092 nan 8.360 nan 0.000 0.401 153 V N 2.762 122.661 119.914 -0.024 0.000 2.539 153 V HA 0.412 4.532 4.120 0.000 0.000 0.292 153 V C 0.263 176.355 176.094 -0.004 0.000 1.045 153 V CA -0.195 62.090 62.300 -0.026 0.000 0.945 153 V CB 1.810 33.605 31.823 -0.046 0.000 0.993 153 V HN 0.699 nan 8.190 nan 0.000 0.464 154 T N 2.924 117.481 114.554 0.005 0.000 2.853 154 T HA 0.585 4.935 4.350 0.000 0.000 0.311 154 T C -1.659 173.047 174.700 0.010 0.000 1.307 154 T CA -0.315 61.796 62.100 0.018 0.000 1.019 154 T CB 1.789 70.683 68.868 0.045 0.000 1.264 154 T HN 0.336 nan 8.240 nan 0.000 0.497 155 V N 5.468 125.381 119.914 -0.002 0.000 2.350 155 V HA 0.697 4.817 4.120 0.000 0.000 0.285 155 V C -0.353 175.730 176.094 -0.019 0.000 1.014 155 V CA -0.656 61.635 62.300 -0.015 0.000 0.831 155 V CB 1.217 33.020 31.823 -0.034 0.000 1.000 155 V HN 0.708 nan 8.190 nan 0.000 0.433 156 K N 2.921 123.321 120.400 0.001 0.000 2.548 156 K HA 0.529 4.850 4.320 0.000 0.000 0.282 156 K C -0.856 175.751 176.600 0.011 0.000 1.006 156 K CA -1.040 55.247 56.287 0.000 0.000 0.892 156 K CB 2.757 35.273 32.500 0.027 0.000 1.499 156 K HN 0.511 nan 8.250 nan 0.000 0.433 157 R N 1.275 121.778 120.500 0.005 0.000 2.308 157 R HA 0.257 4.597 4.340 0.000 0.000 0.305 157 R C -0.470 175.846 176.300 0.027 0.000 1.053 157 R CA -0.599 55.508 56.100 0.011 0.000 0.957 157 R CB 0.468 30.768 30.300 0.000 0.000 1.022 157 R HN 0.435 nan 8.270 nan 0.000 0.461 158 L N 3.917 125.162 121.223 0.037 0.000 2.349 158 L HA 0.283 4.623 4.340 0.000 0.000 0.275 158 L C -0.653 176.231 176.870 0.023 0.000 1.115 158 L CA 0.604 55.472 54.840 0.047 0.000 0.820 158 L CB 0.717 42.820 42.059 0.072 0.000 1.135 158 L HN 0.587 nan 8.230 nan 0.000 0.445 159 K N 4.997 125.402 120.400 0.008 0.000 2.705 159 K HA 0.301 4.621 4.320 0.000 0.000 0.238 159 K C -0.942 175.642 176.600 -0.026 0.000 0.996 159 K CA -0.554 55.730 56.287 -0.006 0.000 1.007 159 K CB 0.733 33.228 32.500 -0.008 0.000 1.206 159 K HN 0.582 nan 8.250 nan 0.000 0.488 160 K N 1.993 122.382 120.400 -0.019 0.000 2.382 160 K HA 0.091 4.411 4.320 0.000 0.000 0.275 160 K C -0.079 176.499 176.600 -0.037 0.000 1.009 160 K CA 0.004 56.269 56.287 -0.036 0.000 0.970 160 K CB 0.723 33.214 32.500 -0.014 0.000 0.934 160 K HN 0.416 nan 8.250 nan 0.000 0.479 161 Q N 1.709 121.478 119.800 -0.052 0.000 3.557 161 Q HA 0.154 4.495 4.340 0.000 0.000 0.264 161 Q C 0.311 176.286 176.000 -0.041 0.000 0.850 161 Q CA 0.151 55.929 55.803 -0.041 0.000 0.833 161 Q CB 1.345 30.057 28.738 -0.045 0.000 1.505 161 Q HN 1.023 nan 8.270 nan 0.000 0.402 162 G N 2.596 111.377 108.800 -0.032 0.000 2.601 162 G HA2 -0.421 3.539 3.960 0.000 0.000 0.306 162 G HA3 -0.421 3.539 3.960 0.000 0.000 0.306 162 G C 0.589 175.468 174.900 -0.035 0.000 1.172 162 G CA 0.600 45.683 45.100 -0.027 0.000 0.966 162 G HN 0.542 nan 8.290 nan 0.000 0.542 163 N N 1.400 120.078 118.700 -0.037 0.000 2.336 163 N HA 0.234 4.974 4.740 0.000 0.000 0.189 163 N C 0.516 175.986 175.510 -0.067 0.000 1.113 163 N CA 0.327 53.352 53.050 -0.041 0.000 0.858 163 N CB 0.261 38.731 38.487 -0.029 0.000 0.970 163 N HN 0.367 nan 8.380 nan 0.000 0.471 164 K N 0.426 120.778 120.400 -0.081 0.000 2.350 164 K HA 0.609 4.929 4.320 0.000 0.000 0.241 164 K C -1.146 175.360 176.600 -0.158 0.000 0.994 164 K CA -0.808 55.411 56.287 -0.115 0.000 0.839 164 K CB 2.858 35.308 32.500 -0.082 0.000 1.244 164 K HN -0.274 nan 8.250 nan 0.000 0.443 165 V N 1.522 121.302 119.914 -0.224 0.000 2.686 165 V HA 0.254 4.375 4.120 0.000 0.000 0.306 165 V C -1.054 174.930 176.094 -0.183 0.000 1.065 165 V CA -0.868 61.275 62.300 -0.262 0.000 0.894 165 V CB 1.912 33.390 31.823 -0.574 0.000 1.004 165 V HN 0.710 nan 8.190 nan 0.000 0.424 166 E N 4.442 124.578 120.200 -0.106 0.000 2.158 166 E HA 0.563 4.913 4.350 0.000 0.000 0.271 166 E C -1.291 175.292 176.600 -0.029 0.000 0.911 166 E CA -0.598 55.768 56.400 -0.057 0.000 0.767 166 E CB 2.323 32.003 29.700 -0.034 0.000 1.120 166 E HN 0.494 nan 8.360 nan 0.000 0.405 167 L N 4.567 125.788 121.223 -0.004 0.000 2.264 167 L HA 0.286 4.626 4.340 0.000 0.000 0.287 167 L C -0.853 176.034 176.870 0.028 0.000 1.039 167 L CA -0.830 54.028 54.840 0.031 0.000 0.829 167 L CB 0.300 42.399 42.059 0.066 0.000 1.211 167 L HN 0.286 nan 8.230 nan 0.000 0.427 168 L N 6.719 127.953 121.223 0.019 0.000 2.326 168 L HA 0.504 4.845 4.340 0.000 0.000 0.278 168 L C -1.888 174.982 176.870 -0.001 0.000 1.092 168 L CA -1.373 53.476 54.840 0.014 0.000 0.810 168 L CB 0.450 42.513 42.059 0.008 0.000 1.153 168 L HN 0.323 nan 8.230 nan 0.000 0.439 169 P HA 0.271 nan 4.420 nan 0.000 0.284 169 P C -0.949 176.312 177.300 -0.066 0.000 1.287 169 P CA -0.528 62.532 63.100 -0.067 0.000 0.824 169 P CB 1.455 33.126 31.700 -0.047 0.000 1.180 170 E N 0.944 121.072 120.200 -0.121 0.000 3.568 170 E HA 0.284 4.634 4.350 0.000 0.000 0.213 170 E C -0.696 175.846 176.600 -0.097 0.000 1.197 170 E CA -0.142 56.211 56.400 -0.079 0.000 1.126 170 E CB -0.044 29.613 29.700 -0.071 0.000 1.285 170 E HN 0.368 nan 8.360 nan 0.000 0.418 171 N N 0.424 119.090 118.700 -0.057 0.000 2.718 171 N HA -0.050 4.691 4.740 0.000 0.000 0.260 171 N C 0.624 176.209 175.510 0.125 0.000 1.089 171 N CA 0.055 53.108 53.050 0.005 0.000 1.021 171 N CB 1.363 39.784 38.487 -0.111 0.000 1.618 171 N HN 0.020 nan 8.380 nan 0.000 0.554 172 S N 2.301 118.062 115.700 0.103 0.000 2.442 172 S HA -0.109 4.362 4.470 0.000 0.000 0.236 172 S C 0.967 175.642 174.600 0.124 0.000 1.007 172 S CA 1.040 59.297 58.200 0.096 0.000 0.965 172 S CB -0.154 63.081 63.200 0.059 0.000 0.773 172 S HN 0.697 nan 8.310 nan 0.000 0.504 173 E N 0.037 120.347 120.200 0.183 0.000 2.347 173 E HA 0.132 4.482 4.350 0.000 0.000 0.196 173 E C -0.290 176.350 176.600 0.066 0.000 1.008 173 E CA 0.319 56.788 56.400 0.114 0.000 0.852 173 E CB -0.034 29.723 29.700 0.095 0.000 0.783 173 E HN 0.601 nan 8.360 nan 0.000 0.505 174 F N 1.247 121.198 119.950 0.001 0.000 2.408 174 F HA 0.261 4.788 4.527 0.000 0.000 0.325 174 F C 0.699 176.499 175.800 0.001 0.000 1.082 174 F CA -0.913 57.087 58.000 0.001 0.000 1.032 174 F CB 0.998 40.000 39.000 0.003 0.000 1.259 174 F HN -0.269 nan 8.300 nan 0.000 0.503 175 K N 0.815 121.317 120.400 0.170 0.000 2.350 175 K HA 0.680 5.000 4.320 0.000 0.000 0.241 175 K C -3.124 173.540 176.600 0.107 0.000 0.994 175 K CA -2.081 54.266 56.287 0.100 0.000 0.839 175 K CB 1.356 33.880 32.500 0.041 0.000 1.244 175 K HN 0.151 nan 8.250 nan 0.000 0.443 176 P HA 0.108 nan 4.420 nan 0.000 0.269 176 P C -0.801 176.526 177.300 0.046 0.000 1.215 176 P CA -0.118 63.013 63.100 0.052 0.000 0.780 176 P CB 0.411 32.128 31.700 0.027 0.000 0.898 177 I N 1.463 122.058 120.570 0.042 0.000 2.339 177 I HA 0.204 4.375 4.170 0.000 0.000 0.290 177 I C -0.441 175.677 176.117 0.003 0.000 0.994 177 I CA -0.899 60.421 61.300 0.033 0.000 1.191 177 I CB 1.522 39.553 38.000 0.053 0.000 1.343 177 I HN -0.046 nan 8.210 nan 0.000 0.458 178 V N 7.592 127.500 119.914 -0.011 0.000 2.370 178 V HA 0.304 4.424 4.120 0.000 0.000 0.279 178 V C 0.074 176.134 176.094 -0.055 0.000 1.029 178 V CA -0.602 61.675 62.300 -0.039 0.000 0.870 178 V CB 1.668 33.472 31.823 -0.031 0.000 0.984 178 V HN 0.372 nan 8.190 nan 0.000 0.451 179 V N 3.906 123.752 119.914 -0.112 0.000 2.398 179 V HA 0.361 4.481 4.120 0.000 0.000 0.286 179 V C -0.159 175.853 176.094 -0.138 0.000 1.026 179 V CA -0.557 61.664 62.300 -0.132 0.000 0.868 179 V CB 1.831 33.499 31.823 -0.257 0.000 0.982 179 V HN 0.857 nan 8.190 nan 0.000 0.443 180 D N 4.171 124.524 120.400 -0.078 0.000 2.380 180 D HA 0.269 4.910 4.640 0.000 0.000 0.230 180 D C 0.982 177.249 176.300 -0.054 0.000 1.154 180 D CA -0.183 53.779 54.000 -0.063 0.000 0.859 180 D CB 1.494 42.273 40.800 -0.035 0.000 1.045 180 D HN 0.452 nan 8.370 nan 0.000 0.495 181 L N 3.337 124.518 121.223 -0.071 0.000 2.353 181 L HA -0.086 4.254 4.340 0.000 0.000 0.220 181 L C 2.186 179.053 176.870 -0.005 0.000 1.133 181 L CA 0.714 55.533 54.840 -0.036 0.000 0.798 181 L CB -0.062 41.970 42.059 -0.045 0.000 0.922 181 L HN 0.253 nan 8.230 nan 0.000 0.445 182 R N 0.112 120.605 120.500 -0.012 0.000 2.200 182 R HA -0.088 4.253 4.340 0.000 0.000 0.208 182 R C 1.564 177.865 176.300 0.002 0.000 1.033 182 R CA 0.904 57.002 56.100 -0.004 0.000 1.000 182 R CB 0.066 30.361 30.300 -0.008 0.000 0.906 182 R HN 0.555 nan 8.270 nan 0.000 0.462 183 Q N -0.793 119.008 119.800 0.002 0.000 2.113 183 Q HA 0.206 4.546 4.340 0.000 0.000 0.225 183 Q C -0.333 175.676 176.000 0.015 0.000 0.786 183 Q CA -0.185 55.622 55.803 0.007 0.000 0.989 183 Q CB 0.944 29.683 28.738 0.002 0.000 1.174 183 Q HN 0.096 nan 8.270 nan 0.000 0.470 184 Q N 1.332 121.147 119.800 0.024 0.000 2.413 184 Q HA 0.455 4.795 4.340 0.000 0.000 0.276 184 Q C -1.051 174.994 176.000 0.076 0.000 1.099 184 Q CA -0.807 55.023 55.803 0.044 0.000 0.814 184 Q CB 2.423 31.189 28.738 0.047 0.000 1.379 184 Q HN 0.290 nan 8.270 nan 0.000 0.436 185 S N 0.967 116.714 115.700 0.079 0.000 2.523 185 S HA 0.631 5.101 4.470 0.000 0.000 0.275 185 S C -0.764 173.938 174.600 0.169 0.000 1.281 185 S CA -0.492 57.762 58.200 0.090 0.000 1.050 185 S CB 0.386 63.611 63.200 0.043 0.000 0.937 185 S HN 0.541 nan 8.310 nan 0.000 0.492 186 F N 2.290 122.237 119.950 -0.005 0.000 2.588 186 F HA 0.587 5.114 4.527 0.000 0.000 0.318 186 F C -0.678 175.119 175.800 -0.003 0.000 1.155 186 F CA -0.138 57.860 58.000 -0.003 0.000 0.967 186 F CB 1.890 40.889 39.000 -0.001 0.000 1.236 186 F HN 0.921 nan 8.300 nan 0.000 0.455 187 T N 4.709 118.843 114.554 -0.699 0.000 2.916 187 T HA 0.602 4.952 4.350 0.000 0.000 0.305 187 T C -1.231 173.084 174.700 -0.641 0.000 1.119 187 T CA -0.898 60.896 62.100 -0.509 0.000 1.008 187 T CB 1.742 70.472 68.868 -0.230 0.000 1.129 187 T HN 0.424 nan 8.240 nan 0.000 0.480 188 I N 3.002 123.336 120.570 -0.394 0.000 2.325 188 I HA 0.278 4.448 4.170 0.000 0.000 0.291 188 I C 1.124 177.155 176.117 -0.144 0.000 1.019 188 I CA -0.281 60.865 61.300 -0.257 0.000 1.302 188 I CB 1.326 39.258 38.000 -0.113 0.000 1.401 188 I HN 0.840 nan 8.210 nan 0.000 0.485 189 E N 4.147 124.286 120.200 -0.102 0.000 2.276 189 E HA 0.240 4.591 4.350 0.000 0.000 0.193 189 E C 0.924 177.551 176.600 0.044 0.000 0.983 189 E CA 0.192 56.580 56.400 -0.020 0.000 0.861 189 E CB 0.982 30.690 29.700 0.013 0.000 0.817 189 E HN 0.869 nan 8.360 nan 0.000 0.485 190 G N 0.508 109.313 108.800 0.009 0.000 2.320 190 G HA2 0.335 4.295 3.960 0.000 0.000 0.296 190 G HA3 0.335 4.295 3.960 0.000 0.000 0.296 190 G C -2.161 172.726 174.900 -0.021 0.000 1.306 190 G CA -0.865 44.230 45.100 -0.008 0.000 0.836 190 G HN 0.014 nan 8.290 nan 0.000 0.517 191 L N 0.912 122.125 121.223 -0.016 0.000 2.322 191 L HA 0.858 5.199 4.340 0.000 0.000 0.281 191 L C 0.691 177.525 176.870 -0.060 0.000 1.014 191 L CA -0.441 54.396 54.840 -0.004 0.000 0.815 191 L CB 1.363 43.457 42.059 0.058 0.000 1.247 191 L HN 1.261 nan 8.230 nan 0.000 0.421 192 A N 4.152 126.930 122.820 -0.069 0.000 2.409 192 A HA 0.485 4.805 4.320 0.000 0.000 0.267 192 A C 0.608 178.141 177.584 -0.085 0.000 1.127 192 A CA 0.216 52.189 52.037 -0.107 0.000 0.795 192 A CB 0.267 19.217 19.000 -0.082 0.000 1.061 192 A HN 1.282 nan 8.150 nan 0.000 0.502 193 V N 0.272 120.107 119.914 -0.131 0.000 3.432 193 V HA 0.671 4.791 4.120 0.000 0.000 0.298 193 V C 0.535 176.638 176.094 0.015 0.000 1.464 193 V CA 0.523 62.789 62.300 -0.056 0.000 1.046 193 V CB -0.558 31.243 31.823 -0.038 0.000 0.887 193 V HN 1.755 nan 8.190 nan 0.000 0.441 194 G N -0.679 108.062 108.800 -0.099 0.000 2.322 194 G HA2 0.531 4.491 3.960 0.000 0.000 0.295 194 G HA3 0.531 4.491 3.960 0.000 0.000 0.295 194 G C -1.928 172.936 174.900 -0.060 0.000 1.369 194 G CA 0.098 45.228 45.100 0.050 0.000 0.821 194 G HN 0.554 nan 8.290 nan 0.000 0.536 195 V N 0.120 120.084 119.914 0.083 0.000 2.971 195 V HA 0.668 4.788 4.120 0.000 0.000 0.309 195 V C -0.680 175.476 176.094 0.103 0.000 1.130 195 V CA -0.602 61.718 62.300 0.033 0.000 0.964 195 V CB 2.060 33.897 31.823 0.022 0.000 1.029 195 V HN 0.736 nan 8.190 nan 0.000 0.427 196 I N 3.555 124.166 120.570 0.068 0.000 2.447 196 I HA 0.557 4.727 4.170 0.000 0.000 0.287 196 I C -0.324 175.825 176.117 0.052 0.000 1.023 196 I CA -0.503 60.849 61.300 0.087 0.000 1.083 196 I CB 1.929 39.998 38.000 0.116 0.000 1.245 196 I HN 0.551 nan 8.210 nan 0.000 0.434 197 R N 6.533 127.057 120.500 0.040 0.000 2.343 197 R HA 0.471 4.811 4.340 0.000 0.000 0.320 197 R C -1.048 175.263 176.300 0.019 0.000 0.956 197 R CA -0.428 55.688 56.100 0.027 0.000 0.836 197 R CB 0.922 31.233 30.300 0.019 0.000 1.151 197 R HN 0.805 nan 8.270 nan 0.000 0.450 198 N N 0.000 118.711 118.700 0.018 0.000 1.763 198 N HA 0.000 4.740 4.740 0.000 0.000 0.220 198 N CA 0.000 53.051 53.050 0.002 0.000 0.885 198 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 198 N HN 0.000 nan 8.380 nan 0.000 0.667