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 2dxb_1_L DATA FIRST_RESID 24 DATA SEQUENCE VSDFEILEMA VRELAIEKGL FSAEDHRVWK DYVHTLGPLP AARLVAKAWL DATA SEQUENCE DPEYKKLCIE DGVEASKAVG VNWVTSPPTQ FGTPSDYCNL RVLADSPTLK DATA SEQUENCE HVVVCTLXSX YPRPILGQSP EWYRSPNYRR RLVRWPRQVL AEFGLQLPSE DATA SEQUENCE VQIRVADSNQ KTRYIVMPVR PEGTDGWTED QLAEIVTRDC LIGVAVPKPG DATA SEQUENCE ITVNAKRPVL KANRPV 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 24 V HA 0.000 nan 4.120 nan 0.000 0.244 24 V C 0.000 176.111 176.094 0.028 0.000 1.182 24 V CA 0.000 62.317 62.300 0.028 0.000 1.235 24 V CB 0.000 31.835 31.823 0.020 0.000 1.184 25 S N 1.654 117.384 115.700 0.049 0.000 2.730 25 S HA 0.452 4.969 4.470 0.077 0.000 0.284 25 S C 0.574 175.166 174.600 -0.014 0.000 1.153 25 S CA -0.382 57.843 58.200 0.041 0.000 0.995 25 S CB 1.590 64.872 63.200 0.137 0.000 1.058 25 S HN 0.709 nan 8.310 nan 0.000 0.552 26 D N 0.110 120.427 120.400 -0.139 0.000 2.178 26 D HA -0.044 4.642 4.640 0.077 0.000 0.201 26 D C 1.430 177.595 176.300 -0.225 0.000 0.980 26 D CA 1.242 55.099 54.000 -0.239 0.000 0.842 26 D CB -0.253 40.308 40.800 -0.399 0.000 0.948 26 D HN 0.555 nan 8.370 nan 0.000 0.472 27 F N 1.718 121.676 119.950 0.013 0.000 2.146 27 F HA -0.038 4.536 4.527 0.078 0.000 0.298 27 F C 2.473 178.284 175.800 0.017 0.000 1.096 27 F CA 0.719 58.728 58.000 0.016 0.000 1.275 27 F CB -0.515 38.495 39.000 0.017 0.000 1.008 27 F HN -0.090 nan 8.300 nan 0.000 0.480 28 E N 0.346 120.662 120.200 0.192 0.000 2.106 28 E HA -0.167 4.229 4.350 0.077 0.000 0.192 28 E C 2.328 178.969 176.600 0.068 0.000 0.984 28 E CA 1.216 57.685 56.400 0.115 0.000 0.806 28 E CB -0.277 29.477 29.700 0.091 0.000 0.750 28 E HN 0.409 nan 8.360 nan 0.000 0.458 29 I N 0.717 121.311 120.570 0.039 0.000 2.202 29 I HA -0.241 3.976 4.170 0.077 0.000 0.242 29 I C 2.416 178.544 176.117 0.018 0.000 1.091 29 I CA 0.558 61.867 61.300 0.015 0.000 1.368 29 I CB -0.073 37.921 38.000 -0.010 0.000 1.058 29 I HN 0.138 nan 8.210 nan 0.000 0.410 30 L N 0.787 122.023 121.223 0.023 0.000 2.093 30 L HA -0.194 4.192 4.340 0.077 0.000 0.208 30 L C 2.463 179.366 176.870 0.055 0.000 1.085 30 L CA 1.839 56.699 54.840 0.032 0.000 0.755 30 L CB -0.824 41.256 42.059 0.035 0.000 0.904 30 L HN 0.203 nan 8.230 nan 0.000 0.435 31 E N -0.463 119.785 120.200 0.080 0.000 2.051 31 E HA -0.235 4.162 4.350 0.077 0.000 0.192 31 E C 2.045 178.675 176.600 0.051 0.000 0.991 31 E CA 1.527 57.976 56.400 0.081 0.000 0.799 31 E CB -0.116 29.642 29.700 0.097 0.000 0.748 31 E HN 0.426 nan 8.360 nan 0.000 0.449 32 M N 0.230 119.851 119.600 0.035 0.000 2.117 32 M HA -0.120 4.406 4.480 0.077 0.000 0.262 32 M C 2.409 178.709 176.300 0.000 0.000 1.065 32 M CA 1.392 56.698 55.300 0.011 0.000 1.114 32 M CB -1.185 31.421 32.600 0.009 0.000 1.361 32 M HN 0.137 nan 8.290 nan 0.000 0.408 33 A N -0.085 122.738 122.820 0.006 0.000 1.877 33 A HA -0.104 4.263 4.320 0.077 0.000 0.216 33 A C 2.393 179.974 177.584 -0.005 0.000 1.186 33 A CA 1.909 53.944 52.037 -0.003 0.000 0.620 33 A CB -1.026 17.974 19.000 -0.000 0.000 0.822 33 A HN 0.297 nan 8.150 nan 0.000 0.443 34 V N -0.103 119.821 119.914 0.015 0.000 2.295 34 V HA -0.263 3.903 4.120 0.077 0.000 0.246 34 V C 2.665 178.768 176.094 0.015 0.000 1.049 34 V CA 2.383 64.698 62.300 0.025 0.000 1.024 34 V CB -0.815 31.044 31.823 0.060 0.000 0.648 34 V HN 0.655 nan 8.190 nan 0.000 0.447 35 R N -0.116 120.398 120.500 0.024 0.000 2.073 35 R HA -0.185 4.201 4.340 0.077 0.000 0.234 35 R C 2.353 178.592 176.300 -0.102 0.000 1.134 35 R CA 1.927 58.029 56.100 0.003 0.000 0.952 35 R CB -0.222 30.054 30.300 -0.040 0.000 0.850 35 R HN 0.602 nan 8.270 nan 0.000 0.433 36 E N 0.201 120.354 120.200 -0.078 0.000 2.077 36 E HA -0.202 4.194 4.350 0.077 0.000 0.193 36 E C 2.078 178.611 176.600 -0.112 0.000 0.989 36 E CA 1.343 57.688 56.400 -0.090 0.000 0.800 36 E CB -0.051 29.615 29.700 -0.056 0.000 0.746 36 E HN 0.360 nan 8.360 nan 0.000 0.452 37 L N 0.407 121.574 121.223 -0.092 0.000 2.017 37 L HA -0.187 4.199 4.340 0.077 0.000 0.208 37 L C 2.610 179.390 176.870 -0.150 0.000 1.073 37 L CA 1.040 55.824 54.840 -0.092 0.000 0.745 37 L CB -0.477 41.548 42.059 -0.056 0.000 0.894 37 L HN 0.144 nan 8.230 nan 0.000 0.432 38 A N 0.289 122.983 122.820 -0.211 0.000 1.908 38 A HA -0.201 4.165 4.320 0.077 0.000 0.218 38 A C 2.202 179.468 177.584 -0.531 0.000 1.181 38 A CA 1.698 53.510 52.037 -0.375 0.000 0.627 38 A CB -0.687 18.007 19.000 -0.510 0.000 0.818 38 A HN 0.374 nan 8.150 nan 0.000 0.445 39 I N -0.768 119.486 120.570 -0.526 0.000 2.252 39 I HA -0.227 3.989 4.170 0.077 0.000 0.245 39 I C 2.474 178.461 176.117 -0.217 0.000 1.102 39 I CA 1.484 62.544 61.300 -0.401 0.000 1.385 39 I CB -0.485 37.353 38.000 -0.271 0.000 1.064 39 I HN 0.408 nan 8.210 nan 0.000 0.414 40 E N 0.828 120.929 120.200 -0.166 0.000 2.118 40 E HA -0.203 4.193 4.350 0.077 0.000 0.195 40 E C 1.683 178.226 176.600 -0.095 0.000 0.992 40 E CA 0.940 57.277 56.400 -0.105 0.000 0.804 40 E CB 0.080 29.731 29.700 -0.082 0.000 0.741 40 E HN 0.254 nan 8.360 nan 0.000 0.458 41 K N -0.504 119.828 120.400 -0.113 0.000 2.487 41 K HA 0.054 4.420 4.320 0.077 0.000 0.192 41 K C 0.961 177.510 176.600 -0.085 0.000 1.027 41 K CA 0.707 56.943 56.287 -0.085 0.000 1.054 41 K CB 0.581 33.034 32.500 -0.077 0.000 0.824 41 K HN 0.278 nan 8.250 nan 0.000 0.510 42 G N 1.904 110.635 108.800 -0.115 0.000 2.198 42 G HA2 -0.278 3.728 3.960 0.077 0.000 0.260 42 G HA3 -0.278 3.728 3.960 0.077 0.000 0.260 42 G C 0.807 175.663 174.900 -0.074 0.000 1.025 42 G CA 0.470 45.517 45.100 -0.088 0.000 0.769 42 G HN 0.317 nan 8.290 nan 0.000 0.507 43 L N -1.702 119.443 121.223 -0.131 0.000 2.056 43 L HA 0.264 4.650 4.340 0.077 0.000 0.207 43 L C 1.448 178.366 176.870 0.080 0.000 1.078 43 L CA 1.609 56.424 54.840 -0.041 0.000 0.749 43 L CB -0.359 41.667 42.059 -0.055 0.000 0.901 43 L HN 0.603 nan 8.230 nan 0.000 0.433 44 F N -2.634 117.328 119.950 0.019 0.000 2.668 44 F HA 0.595 5.168 4.527 0.078 0.000 0.309 44 F C -0.223 175.599 175.800 0.037 0.000 1.117 44 F CA -1.626 56.393 58.000 0.031 0.000 0.951 44 F CB 0.729 39.749 39.000 0.035 0.000 1.323 44 F HN -0.183 nan 8.300 nan 0.000 0.451 45 S N 0.862 116.765 115.700 0.339 0.000 2.672 45 S HA 0.697 5.213 4.470 0.077 0.000 0.276 45 S C 0.899 175.684 174.600 0.308 0.000 1.207 45 S CA -0.264 58.059 58.200 0.206 0.000 1.002 45 S CB 1.370 64.653 63.200 0.139 0.000 0.998 45 S HN 1.392 nan 8.310 nan 0.000 0.542 46 A N 0.692 123.615 122.820 0.172 0.000 1.972 46 A HA -0.031 4.335 4.320 0.077 0.000 0.219 46 A C 1.897 179.602 177.584 0.201 0.000 1.169 46 A CA 1.621 53.764 52.037 0.178 0.000 0.635 46 A CB -1.042 18.009 19.000 0.084 0.000 0.810 46 A HN 0.859 nan 8.150 nan 0.000 0.446 47 E N 0.652 120.946 120.200 0.158 0.000 2.072 47 E HA -0.118 4.278 4.350 0.077 0.000 0.191 47 E C 1.518 178.209 176.600 0.152 0.000 0.985 47 E CA 1.262 57.739 56.400 0.128 0.000 0.801 47 E CB -0.281 29.473 29.700 0.090 0.000 0.750 47 E HN 0.552 nan 8.360 nan 0.000 0.452 48 D N -0.338 120.178 120.400 0.193 0.000 2.123 48 D HA -0.181 4.505 4.640 0.077 0.000 0.196 48 D C 1.856 178.256 176.300 0.165 0.000 0.992 48 D CA 1.070 55.174 54.000 0.174 0.000 0.833 48 D CB -0.297 40.619 40.800 0.193 0.000 0.954 48 D HN 0.303 nan 8.370 nan 0.000 0.455 49 H N 1.069 120.207 119.070 0.114 0.000 2.353 49 H HA 0.030 4.633 4.556 0.078 0.000 0.300 49 H C 2.123 177.519 175.328 0.114 0.000 1.090 49 H CA 1.196 57.287 56.048 0.071 0.000 1.327 49 H CB 0.335 30.189 29.762 0.153 0.000 1.383 49 H HN 0.059 nan 8.280 nan 0.000 0.508 50 R N -0.217 120.412 120.500 0.214 0.000 2.075 50 R HA -0.080 4.306 4.340 0.077 0.000 0.232 50 R C 2.575 178.915 176.300 0.067 0.000 1.126 50 R CA 1.158 57.335 56.100 0.129 0.000 0.963 50 R CB -0.169 30.194 30.300 0.105 0.000 0.858 50 R HN 0.112 nan 8.270 nan 0.000 0.435 51 V N 0.264 120.221 119.914 0.072 0.000 2.332 51 V HA -0.280 3.886 4.120 0.077 0.000 0.248 51 V C 1.972 178.067 176.094 0.002 0.000 1.055 51 V CA 1.511 63.827 62.300 0.027 0.000 1.038 51 V CB -0.522 31.319 31.823 0.028 0.000 0.651 51 V HN 0.546 nan 8.190 nan 0.000 0.450 52 W N 0.987 122.233 121.300 -0.090 0.000 2.381 52 W HA -0.115 4.591 4.660 0.078 0.000 0.301 52 W C 2.391 178.872 176.519 -0.064 0.000 1.205 52 W CA 1.643 58.933 57.345 -0.092 0.000 1.285 52 W CB -0.131 29.202 29.460 -0.213 0.000 1.133 52 W HN 0.256 nan 8.180 nan 0.000 0.521 53 K N -0.126 120.305 120.400 0.051 0.000 2.097 53 K HA -0.173 4.193 4.320 0.077 0.000 0.206 53 K C 1.460 178.049 176.600 -0.018 0.000 1.049 53 K CA 1.650 57.945 56.287 0.013 0.000 0.933 53 K CB -0.317 32.189 32.500 0.010 0.000 0.717 53 K HN -0.038 nan 8.250 nan 0.000 0.442 54 D N 0.027 120.409 120.400 -0.029 0.000 2.144 54 D HA -0.174 4.513 4.640 0.077 0.000 0.200 54 D C 1.759 178.030 176.300 -0.048 0.000 0.978 54 D CA 1.010 54.989 54.000 -0.034 0.000 0.833 54 D CB -0.205 40.573 40.800 -0.037 0.000 0.961 54 D HN 0.174 nan 8.370 nan 0.000 0.470 55 Y N 1.940 122.074 120.300 -0.277 0.000 2.145 55 Y HA -0.201 4.394 4.550 0.076 0.000 0.286 55 Y C 2.186 177.886 175.900 -0.333 0.000 1.145 55 Y CA 0.923 58.787 58.100 -0.394 0.000 1.148 55 Y CB -0.527 37.498 38.460 -0.726 0.000 0.981 55 Y HN -0.228 nan 8.280 nan 0.000 0.507 56 V N 0.447 120.079 119.914 -0.469 0.000 2.407 56 V HA -0.322 3.844 4.120 0.077 0.000 0.248 56 V C 2.512 178.435 176.094 -0.285 0.000 1.055 56 V CA 2.342 64.395 62.300 -0.413 0.000 1.049 56 V CB -0.953 30.783 31.823 -0.146 0.000 0.662 56 V HN 0.573 nan 8.190 nan 0.000 0.455 57 H N 0.779 119.705 119.070 -0.241 0.000 2.491 57 H HA -0.110 4.493 4.556 0.078 0.000 0.290 57 H C 2.276 177.491 175.328 -0.189 0.000 1.050 57 H CA 1.860 57.804 56.048 -0.172 0.000 1.309 57 H CB 0.185 29.879 29.762 -0.113 0.000 1.392 57 H HN 0.638 nan 8.280 nan 0.000 0.554 58 T N -1.494 112.945 114.554 -0.192 0.000 3.100 58 T HA 0.171 4.567 4.350 0.077 0.000 0.253 58 T C 1.052 175.580 174.700 -0.287 0.000 1.118 58 T CA -0.235 61.745 62.100 -0.200 0.000 1.058 58 T CB -0.131 68.646 68.868 -0.153 0.000 0.953 58 T HN 0.030 nan 8.240 nan 0.000 0.515 59 L N 1.235 122.228 121.223 -0.383 0.000 2.418 59 L HA 0.700 5.086 4.340 0.077 0.000 0.265 59 L C 0.940 177.661 176.870 -0.248 0.000 1.143 59 L CA -0.267 54.358 54.840 -0.357 0.000 0.809 59 L CB 0.917 42.707 42.059 -0.448 0.000 1.124 59 L HN 0.466 nan 8.230 nan 0.000 0.456 60 G N 1.043 109.729 108.800 -0.190 0.000 2.342 60 G HA2 0.252 4.258 3.960 0.077 0.000 0.297 60 G HA3 0.252 4.258 3.960 0.077 0.000 0.297 60 G C -2.765 172.078 174.900 -0.095 0.000 1.313 60 G CA -0.333 44.688 45.100 -0.132 0.000 0.830 60 G HN 0.338 nan 8.290 nan 0.000 0.506 61 P HA 0.099 nan 4.420 nan 0.000 0.236 61 P C 1.800 179.071 177.300 -0.049 0.000 1.177 61 P CA 0.185 63.256 63.100 -0.049 0.000 0.773 61 P CB 0.364 32.050 31.700 -0.023 0.000 0.878 62 L N 1.080 122.272 121.223 -0.052 0.000 1.997 62 L HA -0.113 4.273 4.340 0.077 0.000 0.216 62 L C -0.254 176.590 176.870 -0.042 0.000 1.074 62 L CA 2.861 57.675 54.840 -0.044 0.000 0.763 62 L CB -2.822 39.209 42.059 -0.048 0.000 0.890 62 L HN 0.083 nan 8.230 nan 0.000 0.434 63 P HA -0.157 nan 4.420 nan 0.000 0.215 63 P C 1.590 178.880 177.300 -0.018 0.000 1.153 63 P CA 1.902 64.984 63.100 -0.032 0.000 0.853 63 P CB -0.081 31.595 31.700 -0.040 0.000 0.788 64 A N 0.026 122.830 122.820 -0.027 0.000 1.902 64 A HA -0.149 4.217 4.320 0.077 0.000 0.217 64 A C 2.339 179.887 177.584 -0.059 0.000 1.181 64 A CA 2.239 54.259 52.037 -0.029 0.000 0.623 64 A CB -1.668 17.305 19.000 -0.045 0.000 0.818 64 A HN 0.189 nan 8.150 nan 0.000 0.443 65 A N -0.312 122.471 122.820 -0.061 0.000 1.883 65 A HA -0.205 4.161 4.320 0.077 0.000 0.217 65 A C 2.252 179.778 177.584 -0.098 0.000 1.186 65 A CA 1.695 53.684 52.037 -0.081 0.000 0.624 65 A CB -0.511 18.465 19.000 -0.040 0.000 0.822 65 A HN 0.538 nan 8.150 nan 0.000 0.444 66 R N -1.050 119.417 120.500 -0.056 0.000 2.152 66 R HA -0.037 4.349 4.340 0.077 0.000 0.232 66 R C 2.172 178.450 176.300 -0.036 0.000 1.117 66 R CA 1.239 57.312 56.100 -0.044 0.000 0.981 66 R CB -0.443 29.839 30.300 -0.030 0.000 0.870 66 R HN 0.642 nan 8.270 nan 0.000 0.451 67 L N 0.443 121.661 121.223 -0.009 0.000 2.056 67 L HA -0.147 4.239 4.340 0.077 0.000 0.207 67 L C 2.001 178.874 176.870 0.006 0.000 1.078 67 L CA 1.162 56.057 54.840 0.092 0.000 0.749 67 L CB -0.079 42.029 42.059 0.082 0.000 0.901 67 L HN -0.048 nan 8.230 nan 0.000 0.433 68 V N 0.294 120.090 119.914 -0.196 0.000 2.343 68 V HA -0.270 3.896 4.120 0.077 0.000 0.247 68 V C 2.818 178.494 176.094 -0.697 0.000 1.051 68 V CA 1.639 63.641 62.300 -0.497 0.000 1.036 68 V CB -1.014 30.426 31.823 -0.638 0.000 0.654 68 V HN 0.606 nan 8.190 nan 0.000 0.451 69 A N -0.173 122.391 122.820 -0.427 0.000 1.877 69 A HA -0.237 4.129 4.320 0.077 0.000 0.216 69 A C 2.291 179.885 177.584 0.018 0.000 1.186 69 A CA 1.963 53.897 52.037 -0.171 0.000 0.620 69 A CB -0.442 18.550 19.000 -0.013 0.000 0.822 69 A HN 0.531 nan 8.150 nan 0.000 0.443 70 K N -0.317 120.090 120.400 0.012 0.000 2.097 70 K HA -0.056 4.310 4.320 0.077 0.000 0.206 70 K C 2.269 179.006 176.600 0.230 0.000 1.049 70 K CA 1.038 57.349 56.287 0.041 0.000 0.933 70 K CB -0.308 32.080 32.500 -0.187 0.000 0.717 70 K HN 0.455 nan 8.250 nan 0.000 0.442 71 A N 0.936 123.919 122.820 0.273 0.000 1.902 71 A HA -0.158 4.208 4.320 0.077 0.000 0.217 71 A C 1.651 179.386 177.584 0.252 0.000 1.181 71 A CA 1.041 53.223 52.037 0.241 0.000 0.623 71 A CB -0.688 18.314 19.000 0.003 0.000 0.818 71 A HN 0.368 nan 8.150 nan 0.000 0.443 72 W N -0.166 121.194 121.300 0.101 0.000 2.374 72 W HA 0.033 4.712 4.660 0.032 0.000 0.288 72 W C 1.601 178.156 176.519 0.061 0.000 1.218 72 W CA 0.561 57.943 57.345 0.062 0.000 1.245 72 W CB -0.881 28.607 29.460 0.045 0.000 1.126 72 W HN 0.240 nan 8.180 nan 0.000 0.545 73 L N -0.257 121.148 121.223 0.303 0.000 2.592 73 L HA 0.110 4.496 4.340 0.077 0.000 0.227 73 L C -0.078 176.877 176.870 0.142 0.000 1.127 73 L CA 0.542 55.496 54.840 0.191 0.000 0.884 73 L CB -0.146 42.008 42.059 0.160 0.000 1.065 73 L HN -0.290 nan 8.230 nan 0.000 0.457 74 D N -0.958 119.543 120.400 0.168 0.000 2.318 74 D HA 0.168 4.855 4.640 0.077 0.000 0.233 74 D C -2.139 174.259 176.300 0.164 0.000 1.348 74 D CA -1.359 52.730 54.000 0.147 0.000 0.983 74 D CB 1.788 42.671 40.800 0.138 0.000 1.416 74 D HN -0.269 nan 8.370 nan 0.000 0.558 75 P HA -0.147 nan 4.420 nan 0.000 0.217 75 P C 1.093 178.443 177.300 0.083 0.000 1.148 75 P CA 1.017 64.174 63.100 0.096 0.000 0.828 75 P CB 0.539 32.281 31.700 0.070 0.000 0.783 76 E N -1.763 118.493 120.200 0.094 0.000 2.106 76 E HA -0.184 4.212 4.350 0.077 0.000 0.192 76 E C 1.965 178.631 176.600 0.110 0.000 0.984 76 E CA 1.082 57.532 56.400 0.084 0.000 0.806 76 E CB -1.127 28.622 29.700 0.081 0.000 0.750 76 E HN 0.385 nan 8.360 nan 0.000 0.458 77 Y N 2.091 122.402 120.300 0.019 0.000 2.200 77 Y HA -0.148 4.443 4.550 0.069 0.000 0.290 77 Y C 2.346 178.250 175.900 0.006 0.000 1.137 77 Y CA 1.741 59.847 58.100 0.010 0.000 1.163 77 Y CB -0.081 38.386 38.460 0.010 0.000 0.988 77 Y HN -0.075 nan 8.280 nan 0.000 0.518 78 K N 0.534 120.915 120.400 -0.033 0.000 2.063 78 K HA -0.235 4.131 4.320 0.077 0.000 0.208 78 K C 2.066 178.589 176.600 -0.130 0.000 1.048 78 K CA 1.965 58.186 56.287 -0.109 0.000 0.928 78 K CB -0.132 32.384 32.500 0.026 0.000 0.713 78 K HN 0.294 nan 8.250 nan 0.000 0.442 79 K N 0.415 120.776 120.400 -0.064 0.000 2.063 79 K HA -0.182 4.184 4.320 0.077 0.000 0.208 79 K C 2.135 178.677 176.600 -0.096 0.000 1.048 79 K CA 1.416 57.670 56.287 -0.055 0.000 0.928 79 K CB -0.243 32.246 32.500 -0.018 0.000 0.713 79 K HN 0.123 nan 8.250 nan 0.000 0.442 80 L N 1.130 122.276 121.223 -0.129 0.000 2.083 80 L HA -0.182 4.204 4.340 0.077 0.000 0.209 80 L C 2.074 178.807 176.870 -0.228 0.000 1.083 80 L CA 1.661 56.413 54.840 -0.148 0.000 0.752 80 L CB -0.492 41.498 42.059 -0.116 0.000 0.899 80 L HN 0.200 nan 8.230 nan 0.000 0.433 81 C N -0.400 118.679 119.300 -0.369 0.000 2.429 81 C HA -0.146 4.360 4.460 0.077 0.000 0.277 81 C C 2.670 177.538 174.990 -0.203 0.000 1.262 81 C CA 0.582 59.392 59.018 -0.348 0.000 1.733 81 C CB -0.952 26.536 27.740 -0.419 0.000 2.010 81 C HN 0.567 nan 8.230 nan 0.000 0.483 82 I N 0.982 121.458 120.570 -0.156 0.000 2.315 82 I HA -0.093 4.123 4.170 0.077 0.000 0.248 82 I C 2.482 178.547 176.117 -0.087 0.000 1.117 82 I CA 1.670 62.909 61.300 -0.103 0.000 1.404 82 I CB -1.417 36.543 38.000 -0.067 0.000 1.071 82 I HN 0.350 nan 8.210 nan 0.000 0.419 83 E N 0.388 120.536 120.200 -0.087 0.000 2.276 83 E HA -0.082 4.314 4.350 0.077 0.000 0.193 83 E C 0.351 176.902 176.600 -0.081 0.000 0.983 83 E CA 0.634 56.992 56.400 -0.070 0.000 0.861 83 E CB 0.266 29.934 29.700 -0.053 0.000 0.817 83 E HN 0.187 nan 8.360 nan 0.000 0.485 84 D N -0.743 119.595 120.400 -0.103 0.000 2.517 84 D HA 0.192 4.878 4.640 0.077 0.000 0.263 84 D C 0.815 177.030 176.300 -0.142 0.000 1.233 84 D CA 0.227 54.162 54.000 -0.108 0.000 0.849 84 D CB 0.393 41.148 40.800 -0.076 0.000 1.261 84 D HN 0.187 nan 8.370 nan 0.000 0.516 85 G N 0.512 109.204 108.800 -0.181 0.000 2.469 85 G HA2 -0.244 3.763 3.960 0.077 0.000 0.219 85 G HA3 -0.244 3.763 3.960 0.077 0.000 0.219 85 G C 1.596 176.350 174.900 -0.242 0.000 1.150 85 G CA 1.105 46.072 45.100 -0.222 0.000 0.763 85 G HN 0.405 nan 8.290 nan 0.000 0.561 86 V N 0.716 120.462 119.914 -0.280 0.000 2.343 86 V HA -0.161 4.005 4.120 0.077 0.000 0.247 86 V C 2.653 178.713 176.094 -0.057 0.000 1.051 86 V CA 2.331 64.479 62.300 -0.253 0.000 1.036 86 V CB -0.350 31.351 31.823 -0.204 0.000 0.654 86 V HN 0.470 nan 8.190 nan 0.000 0.451 87 E N 0.766 120.940 120.200 -0.044 0.000 2.072 87 E HA -0.123 4.273 4.350 0.077 0.000 0.191 87 E C 2.108 178.740 176.600 0.053 0.000 0.985 87 E CA 1.518 57.926 56.400 0.013 0.000 0.801 87 E CB -0.480 29.220 29.700 0.000 0.000 0.750 87 E HN 0.499 nan 8.360 nan 0.000 0.452 88 A N -0.109 122.721 122.820 0.015 0.000 1.969 88 A HA -0.135 4.231 4.320 0.077 0.000 0.218 88 A C 2.391 180.086 177.584 0.185 0.000 1.169 88 A CA 1.711 53.794 52.037 0.077 0.000 0.635 88 A CB -0.907 17.977 19.000 -0.193 0.000 0.810 88 A HN 0.309 nan 8.150 nan 0.000 0.445 89 S N -0.330 115.449 115.700 0.132 0.000 2.419 89 S HA -0.176 4.340 4.470 0.077 0.000 0.233 89 S C 1.900 176.617 174.600 0.194 0.000 1.016 89 S CA 1.705 60.035 58.200 0.216 0.000 0.974 89 S CB -0.347 63.082 63.200 0.382 0.000 0.786 89 S HN 0.638 nan 8.310 nan 0.000 0.492 90 K N 0.881 121.379 120.400 0.163 0.000 2.147 90 K HA -0.006 4.360 4.320 0.077 0.000 0.205 90 K C 2.257 178.906 176.600 0.083 0.000 1.049 90 K CA 1.126 57.482 56.287 0.114 0.000 0.936 90 K CB -0.336 32.220 32.500 0.093 0.000 0.722 90 K HN 0.429 nan 8.250 nan 0.000 0.446 91 A N 1.263 124.146 122.820 0.105 0.000 2.070 91 A HA -0.087 4.279 4.320 0.077 0.000 0.220 91 A C 1.933 179.514 177.584 -0.006 0.000 1.159 91 A CA 1.429 53.482 52.037 0.027 0.000 0.656 91 A CB -0.364 18.622 19.000 -0.024 0.000 0.800 91 A HN 0.202 nan 8.150 nan 0.000 0.453 92 V N -4.504 115.435 119.914 0.043 0.000 3.177 92 V HA 0.597 4.763 4.120 0.077 0.000 0.342 92 V C 1.078 177.177 176.094 0.009 0.000 1.379 92 V CA 0.280 62.590 62.300 0.016 0.000 1.191 92 V CB -0.857 30.988 31.823 0.036 0.000 1.167 92 V HN 1.306 nan 8.190 nan 0.000 0.471 93 G N 0.201 109.009 108.800 0.013 0.000 2.148 93 G HA2 -0.204 3.803 3.960 0.077 0.000 0.254 93 G HA3 -0.204 3.803 3.960 0.077 0.000 0.254 93 G C 0.020 174.918 174.900 -0.004 0.000 0.981 93 G CA 0.162 45.262 45.100 -0.000 0.000 0.670 93 G HN 0.965 nan 8.290 nan 0.000 0.528 94 V N 1.549 121.477 119.914 0.023 0.000 2.304 94 V HA 0.407 4.573 4.120 0.077 0.000 0.278 94 V C 0.049 176.184 176.094 0.068 0.000 1.018 94 V CA -1.181 61.113 62.300 -0.011 0.000 0.814 94 V CB 1.494 33.289 31.823 -0.046 0.000 1.021 94 V HN 0.375 nan 8.190 nan 0.000 0.440 95 N N 3.686 122.401 118.700 0.026 0.000 2.462 95 N HA 0.121 4.907 4.740 0.077 0.000 0.242 95 N C 0.556 176.112 175.510 0.077 0.000 1.010 95 N CA -0.339 52.771 53.050 0.101 0.000 0.939 95 N CB 0.990 39.506 38.487 0.048 0.000 1.127 95 N HN 0.624 nan 8.380 nan 0.000 0.509 96 W N 2.880 124.180 121.300 0.000 0.000 2.387 96 W HA -0.117 4.587 4.660 0.073 0.000 0.272 96 W C 1.896 178.414 176.519 -0.001 0.000 1.224 96 W CA 0.414 57.763 57.345 0.006 0.000 1.210 96 W CB -0.162 29.308 29.460 0.017 0.000 1.125 96 W HN 0.406 nan 8.180 nan 0.000 0.572 97 V N -0.838 119.185 119.914 0.181 0.000 2.492 97 V HA -0.133 4.034 4.120 0.077 0.000 0.241 97 V C 2.244 178.340 176.094 0.004 0.000 1.041 97 V CA 2.236 64.601 62.300 0.108 0.000 1.057 97 V CB -0.931 30.963 31.823 0.118 0.000 0.711 97 V HN 0.261 nan 8.190 nan 0.000 0.468 98 T N -4.162 110.382 114.554 -0.017 0.000 3.022 98 T HA 0.055 4.451 4.350 0.077 0.000 0.250 98 T C 1.819 176.432 174.700 -0.144 0.000 1.060 98 T CA 0.894 62.951 62.100 -0.073 0.000 1.013 98 T CB 0.336 69.184 68.868 -0.034 0.000 0.982 98 T HN 0.237 nan 8.240 nan 0.000 0.508 99 S N 2.675 118.282 115.700 -0.155 0.000 2.368 99 S HA 0.113 4.630 4.470 0.077 0.000 0.224 99 S C -1.659 172.671 174.600 -0.450 0.000 1.029 99 S CA 0.319 58.400 58.200 -0.198 0.000 0.988 99 S CB -0.855 62.269 63.200 -0.127 0.000 0.838 99 S HN 0.483 nan 8.310 nan 0.000 0.462 100 P HA 0.179 nan 4.420 nan 0.000 0.272 100 P C -2.102 174.714 177.300 -0.806 0.000 1.223 100 P CA -1.280 61.139 63.100 -1.136 0.000 0.784 100 P CB 0.269 31.547 31.700 -0.704 0.000 0.923 101 P HA -0.198 nan 4.420 nan 0.000 0.218 101 P C 1.391 178.512 177.300 -0.299 0.000 1.146 101 P CA 1.713 64.531 63.100 -0.470 0.000 0.813 101 P CB -0.447 31.017 31.700 -0.392 0.000 0.778 102 T N -4.750 109.580 114.554 -0.373 0.000 2.915 102 T HA -0.158 4.239 4.350 0.077 0.000 0.269 102 T C 1.153 175.564 174.700 -0.482 0.000 1.071 102 T CA 0.783 62.528 62.100 -0.592 0.000 1.132 102 T CB -0.698 67.327 68.868 -1.404 0.000 0.878 102 T HN -0.012 nan 8.240 nan 0.000 0.479 103 Q N -0.361 119.236 119.800 -0.337 0.000 2.424 103 Q HA -0.170 4.216 4.340 0.077 0.000 0.234 103 Q C 0.142 176.156 176.000 0.025 0.000 0.748 103 Q CA 1.519 57.248 55.803 -0.122 0.000 1.286 103 Q CB -2.489 26.233 28.738 -0.027 0.000 1.494 103 Q HN 0.940 nan 8.270 nan 0.000 0.683 104 F N -2.593 117.363 119.950 0.010 0.000 2.811 104 F HA 0.612 5.185 4.527 0.077 0.000 0.342 104 F C 0.837 176.671 175.800 0.055 0.000 1.203 104 F CA 0.048 58.070 58.000 0.037 0.000 1.173 104 F CB 0.408 39.431 39.000 0.039 0.000 1.094 104 F HN 0.206 nan 8.300 nan 0.000 0.510 105 G N 1.444 110.237 108.800 -0.012 0.000 2.733 105 G HA2 0.079 4.085 3.960 0.077 0.000 0.686 105 G HA3 0.079 4.085 3.960 0.077 0.000 0.686 105 G C -0.209 174.652 174.900 -0.066 0.000 1.373 105 G CA -0.533 44.582 45.100 0.026 0.000 0.838 105 G HN 1.055 nan 8.290 nan 0.000 0.588 106 T N 0.123 114.671 114.554 -0.010 0.000 2.926 106 T HA 0.492 4.888 4.350 0.077 0.000 0.307 106 T C -0.731 173.969 174.700 0.001 0.000 1.059 106 T CA -0.240 61.922 62.100 0.103 0.000 1.122 106 T CB 1.476 70.471 68.868 0.212 0.000 0.972 106 T HN 0.335 nan 8.240 nan 0.000 0.545 107 P HA -0.030 nan 4.420 nan 0.000 0.216 107 P C 1.498 178.565 177.300 -0.388 0.000 1.150 107 P CA 0.852 63.895 63.100 -0.096 0.000 0.837 107 P CB 0.064 31.716 31.700 -0.080 0.000 0.786 108 S N -1.315 114.217 115.700 -0.280 0.000 2.486 108 S HA 0.003 4.519 4.470 0.077 0.000 0.220 108 S C 1.167 175.614 174.600 -0.256 0.000 1.011 108 S CA 0.680 58.714 58.200 -0.277 0.000 0.921 108 S CB -0.320 62.838 63.200 -0.071 0.000 0.785 108 S HN 0.226 nan 8.310 nan 0.000 0.517 109 D N -0.266 120.038 120.400 -0.160 0.000 2.392 109 D HA 0.204 4.891 4.640 0.077 0.000 0.206 109 D C -0.106 176.363 176.300 0.281 0.000 1.046 109 D CA 0.137 54.208 54.000 0.118 0.000 0.865 109 D CB 0.179 41.081 40.800 0.170 0.000 0.969 109 D HN 0.302 nan 8.370 nan 0.000 0.509 110 Y N -0.656 119.790 120.300 0.242 0.000 2.658 110 Y HA -0.351 4.245 4.550 0.076 0.000 0.455 110 Y C 0.607 176.699 175.900 0.320 0.000 1.562 110 Y CA -0.271 57.965 58.100 0.226 0.000 1.748 110 Y CB -0.862 37.679 38.460 0.134 0.000 1.846 110 Y HN 0.059 nan 8.280 nan 0.000 0.407 111 C N 1.260 120.801 119.300 0.401 0.000 2.814 111 C HA 0.320 4.826 4.460 0.077 0.000 0.242 111 C C 0.255 175.243 174.990 -0.003 0.000 1.704 111 C CA -0.551 58.633 59.018 0.277 0.000 1.608 111 C CB -1.006 26.886 27.740 0.253 0.000 2.939 111 C HN 0.575 nan 8.230 nan 0.000 0.512 112 N N 1.921 120.533 118.700 -0.146 0.000 2.733 112 N HA 0.175 4.961 4.740 0.077 0.000 0.271 112 N C -0.972 174.247 175.510 -0.485 0.000 1.720 112 N CA -0.197 52.686 53.050 -0.280 0.000 0.803 112 N CB 0.672 39.053 38.487 -0.176 0.000 1.208 112 N HN 0.445 nan 8.380 nan 0.000 0.498 113 L N 1.932 122.662 121.223 -0.822 0.000 2.367 113 L HA 0.371 4.757 4.340 0.077 0.000 0.275 113 L C -0.262 176.312 176.870 -0.493 0.000 1.129 113 L CA 0.244 54.565 54.840 -0.865 0.000 0.839 113 L CB 0.352 41.612 42.059 -1.333 0.000 1.133 113 L HN 0.202 nan 8.230 nan 0.000 0.453 114 R N 3.965 124.246 120.500 -0.364 0.000 2.599 114 R HA 0.616 5.002 4.340 0.077 0.000 0.295 114 R C -1.432 174.829 176.300 -0.065 0.000 0.963 114 R CA -0.974 55.022 56.100 -0.174 0.000 0.883 114 R CB 2.108 32.367 30.300 -0.068 0.000 1.171 114 R HN 0.489 nan 8.270 nan 0.000 0.450 115 V N 5.303 125.163 119.914 -0.090 0.000 2.370 115 V HA 0.315 4.481 4.120 0.077 0.000 0.279 115 V C 0.053 176.071 176.094 -0.125 0.000 1.029 115 V CA -0.659 61.583 62.300 -0.097 0.000 0.870 115 V CB 1.430 33.173 31.823 -0.133 0.000 0.984 115 V HN 0.543 nan 8.190 nan 0.000 0.451 116 L N 4.959 126.063 121.223 -0.199 0.000 2.255 116 L HA 0.626 5.012 4.340 0.077 0.000 0.289 116 L C 0.611 177.270 176.870 -0.352 0.000 1.046 116 L CA -0.298 54.251 54.840 -0.484 0.000 0.816 116 L CB 1.160 42.675 42.059 -0.906 0.000 1.197 116 L HN 0.715 nan 8.230 nan 0.000 0.427 117 A N 2.955 125.678 122.820 -0.161 0.000 2.302 117 A HA 0.362 4.728 4.320 0.077 0.000 0.295 117 A C -0.260 177.453 177.584 0.214 0.000 1.235 117 A CA -0.640 51.416 52.037 0.033 0.000 0.876 117 A CB 0.091 19.113 19.000 0.036 0.000 1.133 117 A HN 0.610 nan 8.150 nan 0.000 0.533 118 D N 1.255 121.795 120.400 0.233 0.000 2.360 118 D HA 0.506 5.193 4.640 0.077 0.000 0.242 118 D C 0.731 177.109 176.300 0.131 0.000 1.184 118 D CA 0.849 54.980 54.000 0.218 0.000 0.930 118 D CB 1.175 42.082 40.800 0.178 0.000 1.161 118 D HN 0.694 nan 8.370 nan 0.000 0.447 119 S N -1.090 114.652 115.700 0.070 0.000 2.688 119 S HA 0.484 5.000 4.470 0.077 0.000 0.275 119 S C -2.491 172.116 174.600 0.011 0.000 1.175 119 S CA -0.981 57.244 58.200 0.041 0.000 0.818 119 S CB 1.515 64.735 63.200 0.034 0.000 1.157 119 S HN 0.020 nan 8.310 nan 0.000 0.482 120 P HA 0.014 nan 4.420 nan 0.000 0.221 120 P C 1.035 178.325 177.300 -0.017 0.000 1.145 120 P CA 1.680 64.772 63.100 -0.013 0.000 0.795 120 P CB -0.136 31.554 31.700 -0.016 0.000 0.775 121 T N -5.425 109.117 114.554 -0.019 0.000 3.040 121 T HA 0.368 4.764 4.350 0.077 0.000 0.266 121 T C 0.042 174.711 174.700 -0.051 0.000 1.005 121 T CA -0.280 61.802 62.100 -0.030 0.000 0.906 121 T CB -0.150 68.703 68.868 -0.024 0.000 1.082 121 T HN -0.123 nan 8.240 nan 0.000 0.531 122 L N 1.079 122.265 121.223 -0.063 0.000 2.464 122 L HA 0.850 5.236 4.340 0.077 0.000 0.266 122 L C -1.695 175.078 176.870 -0.162 0.000 0.965 122 L CA -0.863 53.894 54.840 -0.139 0.000 0.833 122 L CB 2.370 44.340 42.059 -0.150 0.000 1.296 122 L HN 0.041 nan 8.230 nan 0.000 0.405 123 K N 2.652 122.914 120.400 -0.230 0.000 2.545 123 K HA 0.574 4.940 4.320 0.077 0.000 0.252 123 K C -1.641 174.834 176.600 -0.208 0.000 0.948 123 K CA -0.290 55.912 56.287 -0.141 0.000 0.827 123 K CB 0.751 33.222 32.500 -0.048 0.000 1.128 123 K HN 0.731 nan 8.250 nan 0.000 0.429 124 H N 0.936 120.002 119.070 -0.006 0.000 2.472 124 H HA 0.656 5.258 4.556 0.076 0.000 0.335 124 H C -0.885 174.443 175.328 -0.001 0.000 1.136 124 H CA -0.781 55.252 56.048 -0.025 0.000 1.264 124 H CB 1.915 31.645 29.762 -0.052 0.000 1.486 124 H HN 0.261 nan 8.280 nan 0.000 0.517 125 V N 3.644 123.634 119.914 0.127 0.000 2.808 125 V HA 0.486 4.652 4.120 0.077 0.000 0.308 125 V C -1.230 174.939 176.094 0.125 0.000 1.099 125 V CA -0.623 61.751 62.300 0.123 0.000 0.920 125 V CB 1.866 33.751 31.823 0.104 0.000 1.014 125 V HN 0.583 nan 8.190 nan 0.000 0.425 126 V N 6.342 126.382 119.914 0.210 0.000 2.732 126 V HA 0.877 5.044 4.120 0.077 0.000 0.310 126 V C -0.122 176.235 176.094 0.437 0.000 1.053 126 V CA -0.339 62.116 62.300 0.258 0.000 0.957 126 V CB 1.671 33.663 31.823 0.282 0.000 1.018 126 V HN 0.912 nan 8.190 nan 0.000 0.452 127 V N 2.718 122.819 119.914 0.312 0.000 3.258 127 V HA 0.589 4.755 4.120 0.077 0.000 0.299 127 V C -1.707 174.459 176.094 0.119 0.000 1.376 127 V CA -0.475 61.924 62.300 0.165 0.000 1.063 127 V CB 2.353 34.118 31.823 -0.097 0.000 1.103 127 V HN 1.093 nan 8.190 nan 0.000 0.451 128 C N 3.142 122.426 119.300 -0.027 0.000 2.653 128 C HA 0.511 5.017 4.460 0.077 0.000 0.291 128 C C 1.686 176.671 174.990 -0.009 0.000 1.064 128 C CA 0.359 59.409 59.018 0.054 0.000 1.469 128 C CB -0.290 27.530 27.740 0.133 0.000 1.861 128 C HN 1.178 nan 8.230 nan 0.000 0.434 129 T N 2.411 116.963 114.554 -0.004 0.000 2.881 129 T HA -0.008 4.388 4.350 0.077 0.000 0.270 129 T C 0.978 175.686 174.700 0.013 0.000 1.068 129 T CA 0.929 63.022 62.100 -0.012 0.000 1.131 129 T CB -0.161 68.695 68.868 -0.019 0.000 0.871 129 T HN 0.666 nan 8.240 nan 0.000 0.479 135 P HA 0.196 nan 4.420 nan 0.000 0.226 135 P C 0.047 177.344 177.300 -0.005 0.000 1.783 135 P CA 0.250 63.432 63.100 0.136 0.000 0.980 135 P CB 0.039 31.812 31.700 0.121 0.000 1.967 136 R N 1.112 121.647 120.500 0.058 0.000 2.113 136 R HA -0.163 4.224 4.340 0.077 0.000 0.244 136 R C -0.680 175.487 176.300 -0.222 0.000 1.142 136 R CA 1.961 58.059 56.100 -0.005 0.000 0.953 136 R CB -2.263 28.055 30.300 0.029 0.000 0.860 136 R HN 0.349 nan 8.270 nan 0.000 0.438 137 P HA -0.183 nan 4.420 nan 0.000 0.216 137 P C 1.273 178.275 177.300 -0.496 0.000 1.154 137 P CA 1.386 64.114 63.100 -0.620 0.000 0.865 137 P CB 0.042 30.970 31.700 -1.287 0.000 0.789 138 I N -2.828 117.515 120.570 -0.378 0.000 4.070 138 I HA 0.071 4.288 4.170 0.077 0.000 0.328 138 I C 1.326 177.385 176.117 -0.098 0.000 1.298 138 I CA 0.268 61.488 61.300 -0.133 0.000 1.173 138 I CB 0.370 38.452 38.000 0.136 0.000 1.051 138 I HN -0.156 nan 8.210 nan 0.000 0.409 139 L N 0.212 121.360 121.223 -0.125 0.000 2.749 139 L HA 0.543 4.929 4.340 0.077 0.000 0.242 139 L C 0.703 177.553 176.870 -0.033 0.000 1.103 139 L CA 0.957 55.727 54.840 -0.117 0.000 0.906 139 L CB 0.414 42.301 42.059 -0.287 0.000 1.228 139 L HN 0.265 nan 8.230 nan 0.000 0.517 140 G N 0.074 108.850 108.800 -0.039 0.000 2.548 140 G HA2 -0.193 3.813 3.960 0.077 0.000 0.208 140 G HA3 -0.193 3.813 3.960 0.077 0.000 0.208 140 G C -0.993 173.951 174.900 0.073 0.000 1.308 140 G CA -0.142 44.936 45.100 -0.037 0.000 0.924 140 G HN 0.363 nan 8.290 nan 0.000 0.540 141 Q N 0.374 120.136 119.800 -0.064 0.000 2.293 141 Q HA 0.586 4.972 4.340 0.077 0.000 0.251 141 Q C 1.052 176.757 176.000 -0.491 0.000 0.930 141 Q CA 0.525 56.216 55.803 -0.187 0.000 0.893 141 Q CB 0.918 29.551 28.738 -0.175 0.000 1.215 141 Q HN 1.524 nan 8.270 nan 0.000 0.425 142 S N 3.691 118.838 115.700 -0.922 0.000 2.572 142 S HA 0.454 4.970 4.470 0.077 0.000 0.279 142 S C -2.263 171.847 174.600 -0.817 0.000 1.341 142 S CA -1.118 56.176 58.200 -1.508 0.000 1.043 142 S CB 0.333 62.791 63.200 -1.238 0.000 0.887 142 S HN 0.521 nan 8.310 nan 0.000 0.516 143 P HA 0.247 nan 4.420 nan 0.000 0.272 143 P C 0.711 177.633 177.300 -0.630 0.000 1.223 143 P CA -0.333 62.297 63.100 -0.784 0.000 0.784 143 P CB 0.498 31.346 31.700 -1.421 0.000 0.923 144 E N 2.670 122.646 120.200 -0.372 0.000 2.085 144 E HA -0.185 4.211 4.350 0.077 0.000 0.194 144 E C 1.466 178.009 176.600 -0.096 0.000 0.994 144 E CA 1.723 58.023 56.400 -0.167 0.000 0.801 144 E CB -0.611 29.066 29.700 -0.038 0.000 0.743 144 E HN 0.618 nan 8.360 nan 0.000 0.453 145 W N -0.299 121.006 121.300 0.008 0.000 2.374 145 W HA -0.194 4.511 4.660 0.075 0.000 0.288 145 W C 1.708 178.204 176.519 -0.038 0.000 1.218 145 W CA 0.632 57.981 57.345 0.007 0.000 1.245 145 W CB -1.326 28.147 29.460 0.022 0.000 1.126 145 W HN 0.141 nan 8.180 nan 0.000 0.545 146 Y N 3.082 123.005 120.300 -0.627 0.000 2.274 146 Y HA -0.133 4.464 4.550 0.078 0.000 0.290 146 Y C 2.560 178.421 175.900 -0.065 0.000 1.145 146 Y CA 2.400 60.166 58.100 -0.556 0.000 1.203 146 Y CB -0.313 37.628 38.460 -0.864 0.000 0.984 146 Y HN -0.145 nan 8.280 nan 0.000 0.533 147 R N 0.196 120.694 120.500 -0.003 0.000 2.297 147 R HA 0.101 4.488 4.340 0.077 0.000 0.197 147 R C 0.933 177.267 176.300 0.056 0.000 0.943 147 R CA 0.601 56.712 56.100 0.018 0.000 1.038 147 R CB -0.349 29.951 30.300 -0.000 0.000 0.957 147 R HN 0.268 nan 8.270 nan 0.000 0.484 148 S N 1.553 117.321 115.700 0.113 0.000 2.549 148 S HA 0.116 4.632 4.470 0.077 0.000 0.283 148 S C -1.864 172.827 174.600 0.151 0.000 1.320 148 S CA -1.182 57.102 58.200 0.140 0.000 1.058 148 S CB 1.368 64.684 63.200 0.193 0.000 0.882 148 S HN -0.180 nan 8.310 nan 0.000 0.498 149 P HA -0.141 nan 4.420 nan 0.000 0.218 149 P C 1.595 178.969 177.300 0.123 0.000 1.148 149 P CA 0.932 64.090 63.100 0.097 0.000 0.822 149 P CB -0.029 31.716 31.700 0.075 0.000 0.784 150 N N -1.033 117.755 118.700 0.146 0.000 2.043 150 N HA -0.222 4.564 4.740 0.077 0.000 0.193 150 N C 1.799 177.443 175.510 0.223 0.000 1.037 150 N CA 1.427 54.573 53.050 0.161 0.000 0.851 150 N CB -0.752 37.823 38.487 0.146 0.000 1.027 150 N HN 0.080 nan 8.380 nan 0.000 0.422 151 Y N 1.751 122.141 120.300 0.149 0.000 2.242 151 Y HA 0.006 4.602 4.550 0.076 0.000 0.291 151 Y C 2.410 178.384 175.900 0.122 0.000 1.137 151 Y CA 1.411 59.625 58.100 0.191 0.000 1.181 151 Y CB -0.144 38.493 38.460 0.294 0.000 0.989 151 Y HN 0.033 nan 8.280 nan 0.000 0.527 152 R N -0.361 120.211 120.500 0.119 0.000 2.189 152 R HA -0.064 4.323 4.340 0.077 0.000 0.218 152 R C 2.198 178.492 176.300 -0.011 0.000 1.074 152 R CA 1.178 57.275 56.100 -0.006 0.000 0.991 152 R CB -0.095 30.225 30.300 0.033 0.000 0.883 152 R HN 0.368 nan 8.270 nan 0.000 0.457 153 R N -0.049 120.483 120.500 0.052 0.000 2.090 153 R HA 0.055 4.441 4.340 0.077 0.000 0.219 153 R C 2.191 178.562 176.300 0.119 0.000 1.100 153 R CA 0.859 57.009 56.100 0.082 0.000 0.991 153 R CB 0.089 30.469 30.300 0.133 0.000 0.893 153 R HN 0.096 nan 8.270 nan 0.000 0.443 154 R N 0.168 120.773 120.500 0.176 0.000 2.080 154 R HA 0.018 4.404 4.340 0.077 0.000 0.222 154 R C 2.154 178.552 176.300 0.163 0.000 1.107 154 R CA 0.477 56.779 56.100 0.336 0.000 0.980 154 R CB -0.442 30.064 30.300 0.344 0.000 0.879 154 R HN 0.030 nan 8.270 nan 0.000 0.439 155 L N 1.583 122.773 121.223 -0.055 0.000 1.990 155 L HA -0.205 4.181 4.340 0.077 0.000 0.213 155 L C 2.246 179.055 176.870 -0.103 0.000 1.072 155 L CA 1.790 56.551 54.840 -0.132 0.000 0.755 155 L CB -0.452 41.339 42.059 -0.446 0.000 0.889 155 L HN 0.135 nan 8.230 nan 0.000 0.432 156 V N -2.466 117.363 119.914 -0.141 0.000 2.720 156 V HA -0.215 3.951 4.120 0.077 0.000 0.256 156 V C 2.521 178.488 176.094 -0.211 0.000 1.082 156 V CA 2.100 64.312 62.300 -0.146 0.000 1.101 156 V CB -1.019 30.724 31.823 -0.134 0.000 0.693 156 V HN 0.612 nan 8.190 nan 0.000 0.479 157 R N -1.571 118.737 120.500 -0.319 0.000 2.221 157 R HA 0.137 4.523 4.340 0.077 0.000 0.195 157 R C 0.889 176.780 176.300 -0.681 0.000 0.956 157 R CA 0.340 56.050 56.100 -0.650 0.000 1.064 157 R CB 0.379 29.966 30.300 -1.187 0.000 1.049 157 R HN 0.614 nan 8.270 nan 0.000 0.534 158 W N 1.839 123.127 121.300 -0.019 0.000 1.505 158 W HA 0.314 5.020 4.660 0.076 0.000 0.300 158 W C -2.141 174.378 176.519 0.001 0.000 0.826 158 W CA -1.720 55.621 57.345 -0.007 0.000 2.485 158 W CB 1.138 30.598 29.460 -0.001 0.000 2.163 158 W HN 0.055 nan 8.180 nan 0.000 0.518 159 P HA -0.246 nan 4.420 nan 0.000 0.216 159 P C 1.607 178.977 177.300 0.115 0.000 1.153 159 P CA 1.805 64.958 63.100 0.089 0.000 0.858 159 P CB 0.352 32.067 31.700 0.024 0.000 0.789 160 R N -0.193 120.370 120.500 0.106 0.000 2.081 160 R HA -0.109 4.277 4.340 0.077 0.000 0.235 160 R C 2.474 178.841 176.300 0.111 0.000 1.131 160 R CA 1.435 57.592 56.100 0.094 0.000 0.960 160 R CB -0.974 29.372 30.300 0.077 0.000 0.856 160 R HN 0.284 nan 8.270 nan 0.000 0.436 161 Q N 0.160 120.044 119.800 0.139 0.000 2.079 161 Q HA -0.049 4.337 4.340 0.077 0.000 0.200 161 Q C 2.292 178.359 176.000 0.111 0.000 0.974 161 Q CA 1.067 56.933 55.803 0.106 0.000 0.840 161 Q CB -0.451 28.343 28.738 0.094 0.000 0.898 161 Q HN 0.071 nan 8.270 nan 0.000 0.430 162 V N 0.477 120.493 119.914 0.170 0.000 2.295 162 V HA -0.231 3.935 4.120 0.077 0.000 0.246 162 V C 2.124 178.404 176.094 0.309 0.000 1.049 162 V CA 1.507 63.940 62.300 0.222 0.000 1.024 162 V CB -0.596 31.392 31.823 0.276 0.000 0.648 162 V HN 0.327 nan 8.190 nan 0.000 0.447 163 L N 0.079 121.459 121.223 0.262 0.000 2.083 163 L HA -0.184 4.202 4.340 0.077 0.000 0.209 163 L C 2.733 179.730 176.870 0.212 0.000 1.083 163 L CA 1.553 56.547 54.840 0.257 0.000 0.752 163 L CB -0.803 41.342 42.059 0.143 0.000 0.899 163 L HN 0.385 nan 8.230 nan 0.000 0.433 164 A N -0.058 122.842 122.820 0.132 0.000 1.933 164 A HA -0.233 4.133 4.320 0.077 0.000 0.218 164 A C 2.129 179.744 177.584 0.051 0.000 1.175 164 A CA 1.691 53.776 52.037 0.079 0.000 0.628 164 A CB -0.432 18.597 19.000 0.049 0.000 0.814 164 A HN 0.451 nan 8.150 nan 0.000 0.444 165 E N -1.408 118.807 120.200 0.024 0.000 2.153 165 E HA -0.153 4.243 4.350 0.077 0.000 0.194 165 E C 1.201 177.702 176.600 -0.166 0.000 0.988 165 E CA 1.028 57.370 56.400 -0.097 0.000 0.811 165 E CB -0.221 29.376 29.700 -0.173 0.000 0.746 165 E HN 0.710 nan 8.360 nan 0.000 0.466 166 F N -0.417 119.500 119.950 -0.054 0.000 2.780 166 F HA 0.140 4.715 4.527 0.079 0.000 0.299 166 F C 1.579 177.351 175.800 -0.046 0.000 1.146 166 F CA 0.865 58.814 58.000 -0.085 0.000 1.428 166 F CB 0.653 39.599 39.000 -0.091 0.000 1.115 166 F HN 0.068 nan 8.300 nan 0.000 0.583 167 G N 0.834 109.705 108.800 0.118 0.000 2.132 167 G HA2 -0.241 3.765 3.960 0.077 0.000 0.234 167 G HA3 -0.241 3.765 3.960 0.077 0.000 0.234 167 G C -0.435 174.514 174.900 0.082 0.000 0.989 167 G CA 0.021 45.167 45.100 0.076 0.000 0.676 167 G HN 0.244 nan 8.290 nan 0.000 0.522 168 L N 0.302 121.588 121.223 0.104 0.000 2.341 168 L HA 0.878 5.264 4.340 0.077 0.000 0.278 168 L C -0.432 176.478 176.870 0.066 0.000 1.005 168 L CA -0.924 53.964 54.840 0.079 0.000 0.818 168 L CB 1.930 44.038 42.059 0.082 0.000 1.259 168 L HN 0.314 nan 8.230 nan 0.000 0.418 169 Q N 3.899 123.726 119.800 0.046 0.000 2.331 169 Q HA 0.702 5.089 4.340 0.077 0.000 0.272 169 Q C -2.077 173.938 176.000 0.025 0.000 1.062 169 Q CA -0.663 55.162 55.803 0.036 0.000 0.806 169 Q CB 2.082 30.838 28.738 0.029 0.000 1.312 169 Q HN 0.738 nan 8.270 nan 0.000 0.431 170 L N 3.482 124.717 121.223 0.020 0.000 2.333 170 L HA 0.654 5.040 4.340 0.077 0.000 0.263 170 L C -2.214 174.659 176.870 0.004 0.000 1.014 170 L CA -1.896 52.949 54.840 0.009 0.000 0.820 170 L CB 1.676 43.737 42.059 0.004 0.000 1.352 170 L HN 0.631 nan 8.230 nan 0.000 0.421 171 P HA 0.003 nan 4.420 nan 0.000 0.266 171 P C 0.430 177.727 177.300 -0.004 0.000 1.193 171 P CA 0.080 63.178 63.100 -0.004 0.000 0.770 171 P CB 0.566 32.261 31.700 -0.008 0.000 0.836 172 S N 1.504 117.202 115.700 -0.003 0.000 2.423 172 S HA -0.174 4.342 4.470 0.077 0.000 0.231 172 S C 1.364 175.959 174.600 -0.008 0.000 1.014 172 S CA 0.984 59.183 58.200 -0.003 0.000 0.965 172 S CB -0.633 62.567 63.200 0.000 0.000 0.785 172 S HN 0.601 nan 8.310 nan 0.000 0.495 173 E N 1.593 121.786 120.200 -0.011 0.000 2.285 173 E HA 0.083 4.479 4.350 0.077 0.000 0.194 173 E C 0.646 177.233 176.600 -0.021 0.000 0.997 173 E CA 0.155 56.546 56.400 -0.014 0.000 0.845 173 E CB -0.977 28.715 29.700 -0.013 0.000 0.782 173 E HN 0.415 nan 8.360 nan 0.000 0.491 174 V N 2.606 122.506 119.914 -0.022 0.000 2.763 174 V HA -0.082 4.084 4.120 0.077 0.000 0.306 174 V C 0.633 176.702 176.094 -0.042 0.000 1.059 174 V CA 0.155 62.436 62.300 -0.031 0.000 1.138 174 V CB 0.794 32.600 31.823 -0.028 0.000 0.940 174 V HN 0.277 nan 8.190 nan 0.000 0.489 175 Q N 3.752 123.516 119.800 -0.060 0.000 2.323 175 Q HA 0.301 4.688 4.340 0.077 0.000 0.257 175 Q C -1.055 174.879 176.000 -0.109 0.000 1.022 175 Q CA -0.695 55.062 55.803 -0.078 0.000 0.919 175 Q CB 0.681 29.367 28.738 -0.087 0.000 1.220 175 Q HN 0.602 nan 8.270 nan 0.000 0.427 176 I N 4.615 125.134 120.570 -0.085 0.000 2.325 176 I HA 0.262 4.478 4.170 0.077 0.000 0.291 176 I C 0.079 176.133 176.117 -0.106 0.000 1.019 176 I CA 0.144 61.391 61.300 -0.089 0.000 1.302 176 I CB 1.208 39.184 38.000 -0.040 0.000 1.401 176 I HN 0.523 nan 8.210 nan 0.000 0.485 177 R N 5.982 126.389 120.500 -0.156 0.000 2.360 177 R HA 0.653 5.039 4.340 0.077 0.000 0.318 177 R C -1.587 174.683 176.300 -0.051 0.000 0.950 177 R CA -0.568 55.461 56.100 -0.119 0.000 0.837 177 R CB 1.214 31.415 30.300 -0.166 0.000 1.165 177 R HN 0.405 nan 8.270 nan 0.000 0.458 178 V N 3.871 123.757 119.914 -0.045 0.000 2.432 178 V HA 0.457 4.623 4.120 0.077 0.000 0.275 178 V C 0.162 176.220 176.094 -0.061 0.000 1.043 178 V CA -0.542 61.736 62.300 -0.036 0.000 0.925 178 V CB 1.274 33.068 31.823 -0.050 0.000 0.985 178 V HN 0.892 nan 8.190 nan 0.000 0.466 179 A N 3.615 126.379 122.820 -0.092 0.000 2.258 179 A HA 0.565 4.931 4.320 0.077 0.000 0.316 179 A C -0.400 177.151 177.584 -0.054 0.000 1.279 179 A CA -0.452 51.457 52.037 -0.214 0.000 0.876 179 A CB 0.537 19.146 19.000 -0.652 0.000 1.170 179 A HN 0.754 nan 8.150 nan 0.000 0.520 180 D N 2.841 123.251 120.400 0.017 0.000 2.412 180 D HA 0.284 4.971 4.640 0.077 0.000 0.224 180 D C -0.015 176.404 176.300 0.199 0.000 1.093 180 D CA -0.097 53.955 54.000 0.087 0.000 0.850 180 D CB 0.830 41.650 40.800 0.034 0.000 1.046 180 D HN 0.348 nan 8.370 nan 0.000 0.507 181 S N 3.464 119.340 115.700 0.292 0.000 3.530 181 S HA 0.068 4.584 4.470 0.077 0.000 0.279 181 S C 1.055 175.755 174.600 0.167 0.000 1.280 181 S CA -0.898 57.485 58.200 0.304 0.000 0.946 181 S CB -0.244 63.149 63.200 0.322 0.000 1.501 181 S HN 0.502 nan 8.310 nan 0.000 0.498 182 N N 1.735 120.506 118.700 0.118 0.000 2.336 182 N HA -0.013 4.773 4.740 0.077 0.000 0.189 182 N C 0.481 176.016 175.510 0.043 0.000 1.113 182 N CA 0.113 53.208 53.050 0.075 0.000 0.858 182 N CB 0.072 38.591 38.487 0.053 0.000 0.970 182 N HN 0.454 nan 8.380 nan 0.000 0.471 183 Q N 0.759 120.570 119.800 0.018 0.000 3.098 183 Q HA 0.344 4.731 4.340 0.077 0.000 0.207 183 Q C 0.612 176.546 176.000 -0.111 0.000 1.156 183 Q CA -0.347 55.426 55.803 -0.050 0.000 0.413 183 Q CB 0.153 28.849 28.738 -0.069 0.000 5.398 183 Q HN 0.075 nan 8.270 nan 0.000 0.298 184 K N 0.501 120.766 120.400 -0.225 0.000 2.393 184 K HA 0.223 4.590 4.320 0.077 0.000 0.193 184 K C 0.015 176.523 176.600 -0.153 0.000 1.026 184 K CA 0.193 56.267 56.287 -0.354 0.000 1.064 184 K CB 0.478 32.622 32.500 -0.593 0.000 0.833 184 K HN 0.267 nan 8.250 nan 0.000 0.521 185 T N 1.911 116.353 114.554 -0.186 0.000 2.889 185 T HA 0.257 4.653 4.350 0.077 0.000 0.291 185 T C 0.024 174.484 174.700 -0.399 0.000 0.995 185 T CA -0.405 61.501 62.100 -0.325 0.000 1.092 185 T CB 0.920 69.521 68.868 -0.444 0.000 0.954 185 T HN -0.036 nan 8.240 nan 0.000 0.506 186 R N 1.677 121.903 120.500 -0.457 0.000 2.740 186 R HA 0.526 4.912 4.340 0.077 0.000 0.282 186 R C -1.394 174.614 176.300 -0.486 0.000 0.969 186 R CA -0.677 55.235 56.100 -0.313 0.000 0.918 186 R CB 1.484 31.784 30.300 -0.000 0.000 1.175 186 R HN 0.627 nan 8.270 nan 0.000 0.464 187 Y N 1.326 121.605 120.300 -0.036 0.000 2.536 187 Y HA 0.637 5.232 4.550 0.075 0.000 0.347 187 Y C 0.600 176.442 175.900 -0.097 0.000 1.000 187 Y CA -1.182 56.870 58.100 -0.080 0.000 1.051 187 Y CB 1.886 40.312 38.460 -0.057 0.000 1.259 187 Y HN 0.473 nan 8.280 nan 0.000 0.468 188 I N -1.187 119.421 120.570 0.064 0.000 2.730 188 I HA 0.811 5.028 4.170 0.077 0.000 0.298 188 I C -1.560 174.539 176.117 -0.030 0.000 1.089 188 I CA -1.289 60.000 61.300 -0.018 0.000 1.041 188 I CB 2.043 40.015 38.000 -0.046 0.000 1.235 188 I HN 0.264 nan 8.210 nan 0.000 0.423 189 V N 5.519 125.416 119.914 -0.029 0.000 2.439 189 V HA 0.350 4.516 4.120 0.077 0.000 0.282 189 V C 0.164 176.243 176.094 -0.026 0.000 1.039 189 V CA -0.435 61.848 62.300 -0.028 0.000 0.913 189 V CB 1.531 33.375 31.823 0.035 0.000 0.983 189 V HN 0.821 nan 8.190 nan 0.000 0.460 190 M N 8.116 127.700 119.600 -0.026 0.000 2.080 190 M HA 0.424 4.950 4.480 0.077 0.000 0.350 190 M C -2.644 173.726 176.300 0.117 0.000 1.143 190 M CA -1.745 53.544 55.300 -0.019 0.000 1.064 190 M CB 1.454 34.025 32.600 -0.049 0.000 1.429 190 M HN 0.372 nan 8.290 nan 0.000 0.418 191 P HA 0.107 nan 4.420 nan 0.000 0.274 191 P C -0.791 176.770 177.300 0.436 0.000 1.237 191 P CA -0.525 62.741 63.100 0.277 0.000 0.793 191 P CB 0.478 32.346 31.700 0.280 0.000 0.977 192 V N -0.365 119.699 119.914 0.249 0.000 2.715 192 V HA 0.272 4.438 4.120 0.077 0.000 0.299 192 V C 0.584 176.636 176.094 -0.071 0.000 1.054 192 V CA -0.683 61.697 62.300 0.134 0.000 1.077 192 V CB 0.072 31.906 31.823 0.018 0.000 0.972 192 V HN 0.428 nan 8.190 nan 0.000 0.484 193 R N 5.583 125.735 120.500 -0.580 0.000 2.522 193 R HA 0.291 4.677 4.340 0.077 0.000 0.284 193 R C -2.148 173.760 176.300 -0.653 0.000 1.032 193 R CA -1.028 54.280 56.100 -1.320 0.000 1.049 193 R CB 0.510 29.848 30.300 -1.604 0.000 0.956 193 R HN 0.813 nan 8.270 nan 0.000 0.422 194 P HA 0.115 nan 4.420 nan 0.000 0.281 194 P C -0.961 176.114 177.300 -0.375 0.000 1.249 194 P CA -0.373 62.518 63.100 -0.349 0.000 0.810 194 P CB 0.921 32.468 31.700 -0.255 0.000 1.008 195 E N 0.266 120.309 120.200 -0.262 0.000 2.408 195 E HA 0.263 4.659 4.350 0.077 0.000 0.259 195 E C 1.260 177.699 176.600 -0.269 0.000 1.110 195 E CA 0.631 56.889 56.400 -0.237 0.000 0.929 195 E CB -0.158 29.451 29.700 -0.152 0.000 0.971 195 E HN 0.843 nan 8.360 nan 0.000 0.438 196 G N 0.911 109.561 108.800 -0.250 0.000 2.132 196 G HA2 -0.269 3.737 3.960 0.077 0.000 0.234 196 G HA3 -0.269 3.737 3.960 0.077 0.000 0.234 196 G C 0.559 175.173 174.900 -0.477 0.000 0.989 196 G CA 0.663 45.623 45.100 -0.235 0.000 0.676 196 G HN 0.565 nan 8.290 nan 0.000 0.522 197 T N -2.305 111.840 114.554 -0.683 0.000 3.252 197 T HA 0.395 4.792 4.350 0.077 0.000 0.286 197 T C 0.033 174.383 174.700 -0.584 0.000 1.013 197 T CA 0.148 61.451 62.100 -1.327 0.000 0.914 197 T CB 0.795 68.873 68.868 -1.316 0.000 1.131 197 T HN 0.100 nan 8.240 nan 0.000 0.529 198 D N 2.213 122.480 120.400 -0.221 0.000 2.493 198 D HA 0.380 5.066 4.640 0.077 0.000 0.240 198 D C 1.615 178.005 176.300 0.149 0.000 1.142 198 D CA 1.815 55.798 54.000 -0.029 0.000 0.872 198 D CB 0.543 41.336 40.800 -0.011 0.000 1.173 198 D HN 0.522 nan 8.370 nan 0.000 0.467 199 G N 1.755 110.639 108.800 0.140 0.000 2.184 199 G HA2 -0.292 3.714 3.960 0.077 0.000 0.264 199 G HA3 -0.292 3.714 3.960 0.077 0.000 0.264 199 G C 0.083 175.153 174.900 0.282 0.000 0.975 199 G CA -0.041 45.167 45.100 0.180 0.000 0.642 199 G HN 0.418 nan 8.290 nan 0.000 0.536 200 W N 2.021 123.332 121.300 0.019 0.000 2.170 200 W HA 0.485 5.178 4.660 0.056 0.000 0.342 200 W C 1.492 178.040 176.519 0.048 0.000 1.294 200 W CA 0.505 57.870 57.345 0.034 0.000 1.246 200 W CB 0.112 29.597 29.460 0.043 0.000 1.156 200 W HN 0.436 nan 8.180 nan 0.000 0.572 201 T N -1.637 113.037 114.554 0.201 0.000 2.824 201 T HA 0.154 4.550 4.350 0.077 0.000 0.277 201 T C 1.033 175.835 174.700 0.170 0.000 0.975 201 T CA -0.432 61.748 62.100 0.133 0.000 0.966 201 T CB 1.205 70.101 68.868 0.046 0.000 1.054 201 T HN 0.610 nan 8.240 nan 0.000 0.533 202 E N 0.134 120.406 120.200 0.119 0.000 2.085 202 E HA -0.225 4.172 4.350 0.077 0.000 0.194 202 E C 1.297 177.961 176.600 0.105 0.000 0.994 202 E CA 1.637 58.105 56.400 0.114 0.000 0.801 202 E CB -0.142 29.591 29.700 0.055 0.000 0.743 202 E HN 0.651 nan 8.360 nan 0.000 0.453 203 D N 0.237 120.675 120.400 0.064 0.000 2.144 203 D HA -0.151 4.535 4.640 0.077 0.000 0.200 203 D C 2.001 178.340 176.300 0.064 0.000 0.978 203 D CA 0.887 54.912 54.000 0.042 0.000 0.833 203 D CB -0.237 40.565 40.800 0.003 0.000 0.961 203 D HN 0.328 nan 8.370 nan 0.000 0.470 204 Q N -0.028 119.809 119.800 0.061 0.000 2.084 204 Q HA -0.053 4.333 4.340 0.077 0.000 0.202 204 Q C 2.464 178.693 176.000 0.381 0.000 0.978 204 Q CA 0.734 56.559 55.803 0.037 0.000 0.844 204 Q CB -0.008 28.596 28.738 -0.224 0.000 0.898 204 Q HN 0.315 nan 8.270 nan 0.000 0.426 205 L N -0.220 121.288 121.223 0.475 0.000 2.072 205 L HA -0.091 4.295 4.340 0.077 0.000 0.205 205 L C 2.479 179.568 176.870 0.365 0.000 1.079 205 L CA 0.753 55.930 54.840 0.561 0.000 0.752 205 L CB -0.531 41.883 42.059 0.592 0.000 0.906 205 L HN 0.184 nan 8.230 nan 0.000 0.436 206 A N -0.111 122.827 122.820 0.197 0.000 1.933 206 A HA -0.255 4.112 4.320 0.077 0.000 0.218 206 A C 2.236 179.880 177.584 0.099 0.000 1.175 206 A CA 1.734 53.819 52.037 0.081 0.000 0.628 206 A CB -0.495 18.527 19.000 0.037 0.000 0.814 206 A HN 0.472 nan 8.150 nan 0.000 0.444 207 E N 0.216 120.496 120.200 0.133 0.000 2.204 207 E HA -0.160 4.236 4.350 0.077 0.000 0.195 207 E C 1.649 178.340 176.600 0.151 0.000 0.990 207 E CA 1.388 57.857 56.400 0.115 0.000 0.821 207 E CB -0.244 29.512 29.700 0.092 0.000 0.750 207 E HN 0.836 nan 8.360 nan 0.000 0.477 208 I N -2.185 118.523 120.570 0.230 0.000 3.883 208 I HA 0.150 4.366 4.170 0.077 0.000 0.326 208 I C 0.026 176.258 176.117 0.192 0.000 1.283 208 I CA -0.267 61.170 61.300 0.228 0.000 1.161 208 I CB 0.813 38.993 38.000 0.299 0.000 1.012 208 I HN -0.227 nan 8.210 nan 0.000 0.421 209 V N 3.909 123.914 119.914 0.150 0.000 2.299 209 V HA 0.168 4.335 4.120 0.077 0.000 0.255 209 V C 0.879 177.006 176.094 0.056 0.000 1.100 209 V CA -0.105 62.248 62.300 0.088 0.000 0.938 209 V CB 0.068 31.873 31.823 -0.032 0.000 1.139 209 V HN 0.526 nan 8.190 nan 0.000 0.490 210 T N 1.600 116.198 114.554 0.073 0.000 2.816 210 T HA 0.250 4.646 4.350 0.077 0.000 0.282 210 T C 1.308 176.040 174.700 0.053 0.000 0.993 210 T CA -0.457 61.681 62.100 0.063 0.000 0.994 210 T CB 1.224 70.141 68.868 0.081 0.000 1.025 210 T HN 0.502 nan 8.240 nan 0.000 0.529 211 R N 0.333 120.867 120.500 0.056 0.000 2.103 211 R HA -0.178 4.208 4.340 0.077 0.000 0.242 211 R C 1.306 177.659 176.300 0.088 0.000 1.142 211 R CA 2.279 58.413 56.100 0.058 0.000 0.960 211 R CB -0.721 29.622 30.300 0.072 0.000 0.858 211 R HN 0.725 nan 8.270 nan 0.000 0.439 212 D N -0.038 120.436 120.400 0.124 0.000 2.178 212 D HA -0.127 4.559 4.640 0.077 0.000 0.201 212 D C 1.897 178.248 176.300 0.085 0.000 0.980 212 D CA 1.126 55.211 54.000 0.141 0.000 0.842 212 D CB -0.387 40.496 40.800 0.139 0.000 0.948 212 D HN 0.324 nan 8.370 nan 0.000 0.472 213 C N 0.070 119.416 119.300 0.076 0.000 2.440 213 C HA 0.002 4.508 4.460 0.077 0.000 0.278 213 C C 2.701 177.724 174.990 0.054 0.000 1.295 213 C CA 0.121 59.182 59.018 0.072 0.000 1.738 213 C CB -0.985 26.807 27.740 0.087 0.000 1.987 213 C HN 0.341 nan 8.230 nan 0.000 0.492 214 L N 0.276 121.517 121.223 0.030 0.000 2.395 214 L HA -0.026 4.360 4.340 0.077 0.000 0.218 214 L C 2.232 179.103 176.870 0.001 0.000 1.130 214 L CA 0.701 55.538 54.840 -0.006 0.000 0.826 214 L CB -0.359 41.672 42.059 -0.047 0.000 0.941 214 L HN 0.296 nan 8.230 nan 0.000 0.451 215 I N -0.608 119.991 120.570 0.049 0.000 2.585 215 I HA 0.095 4.311 4.170 0.077 0.000 0.254 215 I C 1.781 177.982 176.117 0.140 0.000 1.129 215 I CA 1.350 62.716 61.300 0.110 0.000 1.455 215 I CB -0.979 37.146 38.000 0.208 0.000 1.111 215 I HN 0.378 nan 8.210 nan 0.000 0.433 216 G N 0.851 109.709 108.800 0.098 0.000 2.192 216 G HA2 -0.207 3.799 3.960 0.077 0.000 0.193 216 G HA3 -0.207 3.799 3.960 0.077 0.000 0.193 216 G C 0.871 175.789 174.900 0.030 0.000 0.999 216 G CA 0.293 45.444 45.100 0.084 0.000 0.659 216 G HN 0.303 nan 8.290 nan 0.000 0.503 217 V N -2.334 117.546 119.914 -0.056 0.000 3.646 217 V HA 0.777 4.943 4.120 0.077 0.000 0.277 217 V C 0.757 176.752 176.094 -0.164 0.000 1.274 217 V CA 1.008 63.132 62.300 -0.292 0.000 1.164 217 V CB -0.289 30.918 31.823 -1.027 0.000 0.926 217 V HN 2.006 nan 8.190 nan 0.000 0.442 218 A N -0.008 122.794 122.820 -0.029 0.000 2.601 218 A HA 0.828 5.194 4.320 0.077 0.000 0.291 218 A C -0.839 176.779 177.584 0.058 0.000 1.075 218 A CA -0.020 52.035 52.037 0.030 0.000 0.671 218 A CB 1.800 20.828 19.000 0.047 0.000 1.277 218 A HN 1.323 nan 8.150 nan 0.000 0.417 219 V N -1.270 118.684 119.914 0.068 0.000 2.769 219 V HA 0.890 5.056 4.120 0.077 0.000 0.312 219 V C -2.743 173.407 176.094 0.094 0.000 1.061 219 V CA -2.297 60.054 62.300 0.084 0.000 0.931 219 V CB 1.610 33.472 31.823 0.064 0.000 1.010 219 V HN 0.808 nan 8.190 nan 0.000 0.433 220 P HA 0.389 nan 4.420 nan 0.000 0.271 220 P C -1.095 176.250 177.300 0.075 0.000 1.218 220 P CA -0.143 63.045 63.100 0.147 0.000 0.780 220 P CB 0.778 32.648 31.700 0.283 0.000 0.901 221 K N 2.873 123.318 120.400 0.074 0.000 2.535 221 K HA 0.409 4.775 4.320 0.077 0.000 0.251 221 K C -2.785 173.856 176.600 0.069 0.000 0.942 221 K CA -2.181 54.126 56.287 0.032 0.000 0.798 221 K CB 2.002 34.524 32.500 0.038 0.000 1.267 221 K HN 0.211 nan 8.250 nan 0.000 0.434 222 P HA -0.064 nan 4.420 nan 0.000 0.262 222 P C 0.662 178.085 177.300 0.206 0.000 1.182 222 P CA 1.214 64.421 63.100 0.179 0.000 0.761 222 P CB 0.535 32.282 31.700 0.078 0.000 0.795 223 G N 2.729 111.686 108.800 0.261 0.000 2.241 223 G HA2 -0.235 3.771 3.960 0.077 0.000 0.244 223 G HA3 -0.235 3.771 3.960 0.077 0.000 0.244 223 G C 0.107 175.078 174.900 0.118 0.000 0.998 223 G CA -0.320 44.874 45.100 0.157 0.000 0.621 223 G HN 0.504 nan 8.290 nan 0.000 0.519 224 I N 2.492 123.136 120.570 0.125 0.000 2.328 224 I HA 0.422 4.638 4.170 0.077 0.000 0.287 224 I C 1.182 177.365 176.117 0.110 0.000 1.012 224 I CA 0.278 61.638 61.300 0.100 0.000 1.195 224 I CB 1.664 39.717 38.000 0.089 0.000 1.350 224 I HN 0.203 nan 8.210 nan 0.000 0.464 225 T N 2.176 116.784 114.554 0.091 0.000 3.182 225 T HA 0.370 4.766 4.350 0.077 0.000 0.277 225 T C 0.029 174.770 174.700 0.068 0.000 1.013 225 T CA -0.329 61.823 62.100 0.086 0.000 0.900 225 T CB -0.218 68.694 68.868 0.073 0.000 1.098 225 T HN 0.357 nan 8.240 nan 0.000 0.543 226 V N -2.177 117.777 119.914 0.068 0.000 3.049 226 V HA 0.634 4.800 4.120 0.077 0.000 0.309 226 V C -1.068 175.070 176.094 0.073 0.000 1.148 226 V CA -1.576 60.761 62.300 0.062 0.000 0.990 226 V CB 1.582 33.435 31.823 0.051 0.000 1.039 226 V HN 0.105 nan 8.190 nan 0.000 0.430 227 N N 1.592 120.341 118.700 0.081 0.000 2.374 227 N HA 0.342 5.128 4.740 0.077 0.000 0.241 227 N C 0.479 176.045 175.510 0.094 0.000 1.262 227 N CA 0.659 53.771 53.050 0.103 0.000 0.880 227 N CB 1.091 39.659 38.487 0.135 0.000 1.105 227 N HN 1.290 nan 8.380 nan 0.000 0.438 228 A N 1.328 124.207 122.820 0.098 0.000 2.531 228 A HA -0.032 4.334 4.320 0.077 0.000 0.236 228 A C 0.760 178.386 177.584 0.071 0.000 1.062 228 A CA -0.046 52.038 52.037 0.078 0.000 0.760 228 A CB 0.014 19.061 19.000 0.079 0.000 0.995 228 A HN 0.645 nan 8.150 nan 0.000 0.501 229 K N 1.961 122.391 120.400 0.050 0.000 2.451 229 K HA 0.201 4.567 4.320 0.077 0.000 0.280 229 K C -0.148 176.471 176.600 0.031 0.000 1.020 229 K CA 0.481 56.793 56.287 0.042 0.000 1.008 229 K CB 0.212 32.730 32.500 0.029 0.000 0.917 229 K HN 0.790 nan 8.250 nan 0.000 0.478 230 R N 3.674 124.197 120.500 0.039 0.000 2.799 230 R HA 0.363 4.749 4.340 0.077 0.000 0.270 230 R C -2.513 173.805 176.300 0.030 0.000 1.010 230 R CA -2.041 54.072 56.100 0.023 0.000 0.916 230 R CB 1.016 31.340 30.300 0.040 0.000 1.228 230 R HN 0.555 nan 8.270 nan 0.000 0.469 231 P HA 0.073 nan 4.420 nan 0.000 0.266 231 P C -1.046 176.279 177.300 0.040 0.000 1.195 231 P CA -0.254 62.859 63.100 0.022 0.000 0.768 231 P CB 0.571 32.278 31.700 0.011 0.000 0.838 232 V N 4.254 124.189 119.914 0.034 0.000 2.378 232 V HA 0.180 4.346 4.120 0.077 0.000 0.288 232 V C -0.076 176.035 176.094 0.028 0.000 1.016 232 V CA -0.782 61.541 62.300 0.037 0.000 0.840 232 V CB 1.387 33.229 31.823 0.032 0.000 0.994 232 V HN 0.392 nan 8.190 nan 0.000 0.431 233 L N 7.134 128.375 121.223 0.029 0.000 2.313 233 L HA 0.403 4.789 4.340 0.077 0.000 0.282 233 L C 0.395 177.273 176.870 0.014 0.000 1.092 233 L CA 0.221 55.073 54.840 0.021 0.000 0.831 233 L CB 0.332 42.404 42.059 0.021 0.000 1.159 233 L HN 0.456 nan 8.230 nan 0.000 0.442 234 K N 4.433 124.840 120.400 0.013 0.000 2.237 234 K HA 0.479 4.846 4.320 0.077 0.000 0.270 234 K C -0.211 176.393 176.600 0.007 0.000 1.015 234 K CA -0.161 56.132 56.287 0.010 0.000 0.949 234 K CB 0.966 33.473 32.500 0.012 0.000 0.976 234 K HN 0.753 nan 8.250 nan 0.000 0.472 235 A N 1.598 124.420 122.820 0.004 0.000 2.302 235 A HA 0.111 4.477 4.320 0.077 0.000 0.285 235 A C 1.118 178.708 177.584 0.011 0.000 1.105 235 A CA -0.393 51.645 52.037 0.002 0.000 0.816 235 A CB 0.368 19.367 19.000 -0.003 0.000 1.067 235 A HN 0.808 nan 8.150 nan 0.000 0.489 236 N N 0.058 118.768 118.700 0.016 0.000 2.188 236 N HA -0.090 4.696 4.740 0.077 0.000 0.184 236 N C 0.706 176.231 175.510 0.025 0.000 1.018 236 N CA 1.473 54.538 53.050 0.026 0.000 0.858 236 N CB 0.042 38.552 38.487 0.039 0.000 0.989 236 N HN 0.602 nan 8.380 nan 0.000 0.426 237 R N 0.336 120.850 120.500 0.023 0.000 2.718 237 R HA 0.252 4.638 4.340 0.077 0.000 0.266 237 R C -2.563 173.748 176.300 0.019 0.000 1.776 237 R CA -1.283 54.831 56.100 0.024 0.000 1.567 237 R CB 0.740 31.059 30.300 0.031 0.000 1.336 237 R HN 0.208 nan 8.270 nan 0.000 0.619 238 P HA 0.033 nan 4.420 nan 0.000 0.269 238 P C 0.382 177.692 177.300 0.016 0.000 1.209 238 P CA -0.255 62.852 63.100 0.011 0.000 0.776 238 P CB 1.064 32.770 31.700 0.009 0.000 0.876 239 V N 0.000 119.924 119.914 0.016 0.000 2.409 239 V HA 0.000 4.166 4.120 0.077 0.000 0.244 239 V CA 0.000 62.316 62.300 0.026 0.000 1.235 239 V CB 0.000 31.840 31.823 0.029 0.000 1.184 239 V HN 0.000 nan 8.190 nan 0.000 0.556