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 2dxc_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 0.000 176.112 176.094 0.030 0.000 1.182 24 V CA 0.000 62.318 62.300 0.030 0.000 1.235 24 V CB 0.000 31.837 31.823 0.023 0.000 1.184 25 S N 1.376 117.107 115.700 0.053 0.000 2.693 25 S HA 0.395 4.865 4.470 0.000 0.000 0.276 25 S C 0.592 175.187 174.600 -0.007 0.000 1.192 25 S CA -0.313 57.916 58.200 0.047 0.000 0.994 25 S CB 1.392 64.682 63.200 0.150 0.000 1.012 25 S HN 0.735 nan 8.310 nan 0.000 0.550 26 D N 0.159 120.481 120.400 -0.130 0.000 2.218 26 D HA -0.051 4.589 4.640 0.000 0.000 0.204 26 D C 1.350 177.523 176.300 -0.211 0.000 0.976 26 D CA 1.199 55.066 54.000 -0.222 0.000 0.853 26 D CB -0.248 40.332 40.800 -0.366 0.000 0.939 26 D HN 0.571 nan 8.370 nan 0.000 0.481 27 F N 1.591 121.550 119.950 0.015 0.000 2.206 27 F HA -0.032 4.495 4.527 0.000 0.000 0.298 27 F C 2.442 178.254 175.800 0.019 0.000 1.090 27 F CA 0.727 58.738 58.000 0.018 0.000 1.323 27 F CB -0.429 38.583 39.000 0.019 0.000 1.028 27 F HN -0.081 nan 8.300 nan 0.000 0.492 28 E N -0.053 120.263 120.200 0.193 0.000 2.152 28 E HA -0.145 4.206 4.350 0.000 0.000 0.192 28 E C 2.288 178.930 176.600 0.070 0.000 0.983 28 E CA 0.732 57.203 56.400 0.118 0.000 0.818 28 E CB -0.068 29.688 29.700 0.094 0.000 0.758 28 E HN 0.244 nan 8.360 nan 0.000 0.467 29 I N 0.904 121.499 120.570 0.043 0.000 2.179 29 I HA -0.212 3.958 4.170 0.000 0.000 0.242 29 I C 2.419 178.549 176.117 0.022 0.000 1.088 29 I CA 0.924 62.234 61.300 0.017 0.000 1.357 29 I CB -0.742 37.252 38.000 -0.009 0.000 1.051 29 I HN 0.203 nan 8.210 nan 0.000 0.409 30 L N 1.022 122.262 121.223 0.028 0.000 2.093 30 L HA -0.171 4.169 4.340 0.000 0.000 0.208 30 L C 2.519 179.425 176.870 0.060 0.000 1.085 30 L CA 1.831 56.693 54.840 0.038 0.000 0.755 30 L CB -0.858 41.227 42.059 0.044 0.000 0.904 30 L HN 0.206 nan 8.230 nan 0.000 0.435 31 E N -0.512 119.740 120.200 0.085 0.000 2.058 31 E HA -0.240 4.110 4.350 0.000 0.000 0.194 31 E C 2.082 178.715 176.600 0.055 0.000 0.997 31 E CA 1.550 58.002 56.400 0.086 0.000 0.801 31 E CB -0.130 29.631 29.700 0.101 0.000 0.746 31 E HN 0.398 nan 8.360 nan 0.000 0.450 32 M N 0.340 119.963 119.600 0.038 0.000 2.080 32 M HA -0.155 4.325 4.480 0.000 0.000 0.260 32 M C 2.418 178.720 176.300 0.003 0.000 1.068 32 M CA 1.509 56.817 55.300 0.014 0.000 1.109 32 M CB -1.332 31.274 32.600 0.011 0.000 1.342 32 M HN 0.145 nan 8.290 nan 0.000 0.405 33 A N -0.125 122.699 122.820 0.008 0.000 1.865 33 A HA -0.125 4.195 4.320 0.000 0.000 0.217 33 A C 2.391 179.973 177.584 -0.004 0.000 1.191 33 A CA 2.135 54.171 52.037 -0.002 0.000 0.623 33 A CB -1.107 17.894 19.000 0.002 0.000 0.826 33 A HN 0.307 nan 8.150 nan 0.000 0.444 34 V N -0.006 119.919 119.914 0.018 0.000 2.287 34 V HA -0.279 3.841 4.120 0.000 0.000 0.248 34 V C 2.683 178.787 176.094 0.016 0.000 1.053 34 V CA 2.468 64.784 62.300 0.027 0.000 1.027 34 V CB -0.855 31.007 31.823 0.065 0.000 0.646 34 V HN 0.698 nan 8.190 nan 0.000 0.447 35 R N 0.131 120.650 120.500 0.033 0.000 2.073 35 R HA -0.176 4.164 4.340 0.000 0.000 0.234 35 R C 2.282 178.523 176.300 -0.099 0.000 1.134 35 R CA 1.920 58.033 56.100 0.021 0.000 0.952 35 R CB -0.260 30.031 30.300 -0.015 0.000 0.850 35 R HN 0.607 nan 8.270 nan 0.000 0.433 36 E N 0.241 120.395 120.200 -0.076 0.000 2.106 36 E HA -0.185 4.165 4.350 0.000 0.000 0.192 36 E C 2.081 178.611 176.600 -0.117 0.000 0.984 36 E CA 1.274 57.620 56.400 -0.091 0.000 0.806 36 E CB -0.053 29.614 29.700 -0.055 0.000 0.750 36 E HN 0.387 nan 8.360 nan 0.000 0.458 37 L N 0.559 121.722 121.223 -0.101 0.000 2.056 37 L HA -0.156 4.184 4.340 0.000 0.000 0.207 37 L C 2.623 179.393 176.870 -0.167 0.000 1.078 37 L CA 0.964 55.742 54.840 -0.102 0.000 0.749 37 L CB -0.461 41.560 42.059 -0.064 0.000 0.901 37 L HN 0.122 nan 8.230 nan 0.000 0.433 38 A N 0.350 123.022 122.820 -0.247 0.000 1.908 38 A HA -0.195 4.125 4.320 0.000 0.000 0.218 38 A C 2.197 179.443 177.584 -0.563 0.000 1.181 38 A CA 1.683 53.461 52.037 -0.431 0.000 0.627 38 A CB -0.669 17.935 19.000 -0.660 0.000 0.818 38 A HN 0.372 nan 8.150 nan 0.000 0.445 39 I N -0.819 119.417 120.570 -0.557 0.000 2.286 39 I HA -0.212 3.958 4.170 0.000 0.000 0.245 39 I C 2.458 178.452 176.117 -0.205 0.000 1.104 39 I CA 1.386 62.453 61.300 -0.389 0.000 1.397 39 I CB -0.463 37.385 38.000 -0.253 0.000 1.072 39 I HN 0.394 nan 8.210 nan 0.000 0.417 40 E N 0.861 120.964 120.200 -0.162 0.000 2.118 40 E HA -0.202 4.148 4.350 0.000 0.000 0.195 40 E C 1.648 178.193 176.600 -0.092 0.000 0.992 40 E CA 0.930 57.269 56.400 -0.102 0.000 0.804 40 E CB 0.098 29.749 29.700 -0.081 0.000 0.741 40 E HN 0.250 nan 8.360 nan 0.000 0.458 41 K N -0.593 119.739 120.400 -0.114 0.000 2.487 41 K HA 0.056 4.376 4.320 0.000 0.000 0.192 41 K C 0.995 177.546 176.600 -0.081 0.000 1.027 41 K CA 0.710 56.945 56.287 -0.086 0.000 1.054 41 K CB 0.658 33.108 32.500 -0.082 0.000 0.824 41 K HN 0.278 nan 8.250 nan 0.000 0.510 42 G N 1.711 110.449 108.800 -0.103 0.000 2.160 42 G HA2 -0.278 3.682 3.960 0.000 0.000 0.251 42 G HA3 -0.278 3.682 3.960 0.000 0.000 0.251 42 G C 0.826 175.693 174.900 -0.056 0.000 1.008 42 G CA 0.483 45.542 45.100 -0.070 0.000 0.724 42 G HN 0.312 nan 8.290 nan 0.000 0.514 43 L N -1.618 119.538 121.223 -0.111 0.000 2.072 43 L HA 0.291 4.631 4.340 0.000 0.000 0.205 43 L C 1.449 178.373 176.870 0.090 0.000 1.079 43 L CA 1.660 56.480 54.840 -0.033 0.000 0.752 43 L CB -0.360 41.660 42.059 -0.064 0.000 0.906 43 L HN 0.599 nan 8.230 nan 0.000 0.436 44 F N -2.458 117.503 119.950 0.018 0.000 2.686 44 F HA 0.600 5.127 4.527 0.000 0.000 0.311 44 F C -0.261 175.560 175.800 0.034 0.000 1.128 44 F CA -1.610 56.407 58.000 0.029 0.000 0.946 44 F CB 0.733 39.752 39.000 0.032 0.000 1.336 44 F HN -0.171 nan 8.300 nan 0.000 0.457 45 S N 0.823 116.741 115.700 0.364 0.000 2.713 45 S HA 0.733 5.203 4.470 0.000 0.000 0.283 45 S C 0.874 175.671 174.600 0.328 0.000 1.161 45 S CA -0.281 58.052 58.200 0.222 0.000 0.999 45 S CB 1.320 64.605 63.200 0.141 0.000 1.039 45 S HN 1.382 nan 8.310 nan 0.000 0.548 46 A N 0.463 123.393 122.820 0.184 0.000 1.933 46 A HA -0.057 4.263 4.320 0.000 0.000 0.218 46 A C 2.131 179.828 177.584 0.188 0.000 1.175 46 A CA 1.263 53.407 52.037 0.178 0.000 0.628 46 A CB -0.902 18.149 19.000 0.086 0.000 0.814 46 A HN 0.850 nan 8.150 nan 0.000 0.444 47 E N 0.379 120.666 120.200 0.144 0.000 2.077 47 E HA -0.175 4.175 4.350 0.000 0.000 0.193 47 E C 1.501 178.176 176.600 0.125 0.000 0.989 47 E CA 1.304 57.770 56.400 0.111 0.000 0.800 47 E CB -0.336 29.411 29.700 0.078 0.000 0.746 47 E HN 0.550 nan 8.360 nan 0.000 0.452 48 D N -0.225 120.272 120.400 0.161 0.000 2.104 48 D HA -0.183 4.457 4.640 0.000 0.000 0.194 48 D C 1.928 178.287 176.300 0.098 0.000 0.994 48 D CA 0.963 55.041 54.000 0.129 0.000 0.830 48 D CB -0.504 40.390 40.800 0.157 0.000 0.959 48 D HN 0.328 nan 8.370 nan 0.000 0.452 49 H N 1.142 120.232 119.070 0.033 0.000 2.352 49 H HA -0.006 4.550 4.556 0.000 0.000 0.299 49 H C 2.123 177.471 175.328 0.034 0.000 1.097 49 H CA 1.324 57.356 56.048 -0.027 0.000 1.311 49 H CB 0.263 30.065 29.762 0.068 0.000 1.377 49 H HN 0.069 nan 8.280 nan 0.000 0.504 50 R N -0.165 120.441 120.500 0.176 0.000 2.092 50 R HA -0.080 4.260 4.340 0.000 0.000 0.231 50 R C 2.558 178.856 176.300 -0.003 0.000 1.119 50 R CA 1.087 57.238 56.100 0.085 0.000 0.970 50 R CB -0.166 30.183 30.300 0.083 0.000 0.864 50 R HN 0.144 nan 8.270 nan 0.000 0.440 51 V N 0.263 120.185 119.914 0.013 0.000 2.332 51 V HA -0.275 3.845 4.120 0.000 0.000 0.248 51 V C 2.014 178.052 176.094 -0.094 0.000 1.055 51 V CA 1.532 63.810 62.300 -0.037 0.000 1.038 51 V CB -0.520 31.296 31.823 -0.012 0.000 0.651 51 V HN 0.535 nan 8.190 nan 0.000 0.450 52 W N 1.013 122.203 121.300 -0.183 0.000 2.381 52 W HA -0.130 4.530 4.660 0.000 0.000 0.301 52 W C 2.437 178.826 176.519 -0.217 0.000 1.205 52 W CA 1.751 58.980 57.345 -0.193 0.000 1.285 52 W CB -0.153 29.130 29.460 -0.296 0.000 1.133 52 W HN 0.260 nan 8.180 nan 0.000 0.521 53 K N -0.167 120.135 120.400 -0.163 0.000 2.097 53 K HA -0.186 4.135 4.320 0.000 0.000 0.206 53 K C 1.416 177.577 176.600 -0.732 0.000 1.049 53 K CA 1.723 57.778 56.287 -0.387 0.000 0.933 53 K CB -0.364 31.962 32.500 -0.290 0.000 0.717 53 K HN -0.038 nan 8.250 nan 0.000 0.442 54 D N 0.104 120.241 120.400 -0.439 0.000 2.144 54 D HA -0.173 4.467 4.640 0.000 0.000 0.200 54 D C 1.751 177.884 176.300 -0.278 0.000 0.978 54 D CA 1.000 54.802 54.000 -0.331 0.000 0.833 54 D CB -0.266 40.443 40.800 -0.151 0.000 0.961 54 D HN 0.182 nan 8.370 nan 0.000 0.470 55 Y N 1.859 121.886 120.300 -0.455 0.000 2.145 55 Y HA -0.210 4.340 4.550 0.000 0.000 0.286 55 Y C 2.191 177.835 175.900 -0.426 0.000 1.145 55 Y CA 0.996 58.794 58.100 -0.503 0.000 1.148 55 Y CB -0.551 37.416 38.460 -0.822 0.000 0.981 55 Y HN -0.216 nan 8.280 nan 0.000 0.507 56 V N 0.631 120.186 119.914 -0.598 0.000 2.392 56 V HA -0.374 3.746 4.120 0.000 0.000 0.249 56 V C 2.116 178.071 176.094 -0.231 0.000 1.059 56 V CA 2.507 64.535 62.300 -0.454 0.000 1.051 56 V CB -0.940 30.770 31.823 -0.187 0.000 0.658 56 V HN 0.581 nan 8.190 nan 0.000 0.455 57 H N -0.022 118.898 119.070 -0.251 0.000 2.521 57 H HA -0.091 4.465 4.556 0.000 0.000 0.286 57 H C 2.309 177.517 175.328 -0.200 0.000 1.034 57 H CA 1.272 57.211 56.048 -0.181 0.000 1.278 57 H CB 0.079 29.770 29.762 -0.119 0.000 1.386 57 H HN 0.629 nan 8.280 nan 0.000 0.567 58 T N -1.065 113.391 114.554 -0.163 0.000 3.081 58 T HA 0.111 4.461 4.350 0.000 0.000 0.255 58 T C 0.748 175.304 174.700 -0.240 0.000 1.113 58 T CA -0.139 61.851 62.100 -0.183 0.000 1.082 58 T CB -0.133 68.619 68.868 -0.194 0.000 0.939 58 T HN 0.058 nan 8.240 nan 0.000 0.506 59 L N 1.273 122.303 121.223 -0.321 0.000 2.418 59 L HA 0.693 5.033 4.340 0.000 0.000 0.265 59 L C 0.913 177.680 176.870 -0.173 0.000 1.143 59 L CA -0.296 54.363 54.840 -0.301 0.000 0.809 59 L CB 0.877 42.700 42.059 -0.393 0.000 1.124 59 L HN 0.456 nan 8.230 nan 0.000 0.456 60 G N 0.951 109.669 108.800 -0.136 0.000 2.441 60 G HA2 0.307 4.267 3.960 0.000 0.000 0.294 60 G HA3 0.307 4.267 3.960 0.000 0.000 0.294 60 G C -2.751 172.112 174.900 -0.060 0.000 1.393 60 G CA -0.370 44.681 45.100 -0.082 0.000 0.796 60 G HN 0.340 nan 8.290 nan 0.000 0.494 61 P HA 0.084 nan 4.420 nan 0.000 0.236 61 P C 1.890 179.173 177.300 -0.028 0.000 1.177 61 P CA 0.181 63.267 63.100 -0.024 0.000 0.773 61 P CB 0.404 32.103 31.700 -0.001 0.000 0.878 62 L N 0.229 121.433 121.223 -0.031 0.000 2.013 62 L HA -0.129 4.211 4.340 0.000 0.000 0.212 62 L C -0.211 176.642 176.870 -0.029 0.000 1.073 62 L CA 2.237 57.061 54.840 -0.027 0.000 0.753 62 L CB -2.618 39.423 42.059 -0.030 0.000 0.890 62 L HN 0.064 nan 8.230 nan 0.000 0.432 63 P HA -0.186 nan 4.420 nan 0.000 0.215 63 P C 1.499 178.797 177.300 -0.004 0.000 1.153 63 P CA 1.874 64.963 63.100 -0.019 0.000 0.853 63 P CB -0.020 31.664 31.700 -0.026 0.000 0.788 64 A N -0.101 122.712 122.820 -0.011 0.000 1.902 64 A HA -0.100 4.220 4.320 0.000 0.000 0.217 64 A C 2.323 179.878 177.584 -0.049 0.000 1.181 64 A CA 2.055 54.083 52.037 -0.014 0.000 0.623 64 A CB -1.614 17.371 19.000 -0.026 0.000 0.818 64 A HN 0.191 nan 8.150 nan 0.000 0.443 65 A N -0.440 122.349 122.820 -0.052 0.000 1.933 65 A HA -0.140 4.181 4.320 0.000 0.000 0.218 65 A C 2.185 179.711 177.584 -0.097 0.000 1.175 65 A CA 1.399 53.389 52.037 -0.079 0.000 0.628 65 A CB -0.406 18.572 19.000 -0.037 0.000 0.814 65 A HN 0.390 nan 8.150 nan 0.000 0.444 66 R N -0.565 119.903 120.500 -0.052 0.000 2.092 66 R HA -0.051 4.289 4.340 0.000 0.000 0.231 66 R C 2.138 178.418 176.300 -0.034 0.000 1.119 66 R CA 1.266 57.341 56.100 -0.041 0.000 0.970 66 R CB -1.303 28.982 30.300 -0.025 0.000 0.864 66 R HN 0.651 nan 8.270 nan 0.000 0.440 67 L N 0.731 121.954 121.223 0.001 0.000 2.046 67 L HA -0.152 4.188 4.340 0.000 0.000 0.208 67 L C 2.103 178.982 176.870 0.015 0.000 1.077 67 L CA 1.212 56.115 54.840 0.104 0.000 0.747 67 L CB -0.164 41.949 42.059 0.089 0.000 0.896 67 L HN -0.122 nan 8.230 nan 0.000 0.432 68 V N 0.289 120.089 119.914 -0.191 0.000 2.295 68 V HA -0.284 3.836 4.120 0.000 0.000 0.246 68 V C 2.851 178.533 176.094 -0.687 0.000 1.049 68 V CA 1.715 63.715 62.300 -0.499 0.000 1.024 68 V CB -1.059 30.378 31.823 -0.644 0.000 0.648 68 V HN 0.616 nan 8.190 nan 0.000 0.447 69 A N -0.279 122.277 122.820 -0.440 0.000 1.908 69 A HA -0.265 4.055 4.320 0.000 0.000 0.218 69 A C 2.284 179.876 177.584 0.015 0.000 1.181 69 A CA 2.117 54.050 52.037 -0.173 0.000 0.627 69 A CB -0.474 18.517 19.000 -0.014 0.000 0.818 69 A HN 0.550 nan 8.150 nan 0.000 0.445 70 K N -0.431 119.972 120.400 0.006 0.000 2.097 70 K HA -0.060 4.260 4.320 0.000 0.000 0.206 70 K C 2.272 179.006 176.600 0.223 0.000 1.049 70 K CA 1.092 57.401 56.287 0.035 0.000 0.933 70 K CB -0.308 32.079 32.500 -0.188 0.000 0.717 70 K HN 0.457 nan 8.250 nan 0.000 0.442 71 A N 0.736 123.726 122.820 0.284 0.000 1.930 71 A HA -0.148 4.172 4.320 0.000 0.000 0.217 71 A C 1.593 179.342 177.584 0.276 0.000 1.175 71 A CA 0.944 53.141 52.037 0.267 0.000 0.627 71 A CB -0.639 18.384 19.000 0.039 0.000 0.815 71 A HN 0.369 nan 8.150 nan 0.000 0.443 72 W N -0.188 121.176 121.300 0.107 0.000 2.425 72 W HA 0.045 4.705 4.660 0.000 0.000 0.277 72 W C 1.621 178.179 176.519 0.064 0.000 1.231 72 W CA 0.588 57.972 57.345 0.067 0.000 1.248 72 W CB -0.810 28.682 29.460 0.053 0.000 1.117 72 W HN 0.262 nan 8.180 nan 0.000 0.568 73 L N -0.696 120.707 121.223 0.300 0.000 2.585 73 L HA 0.113 4.453 4.340 0.000 0.000 0.226 73 L C -0.035 176.920 176.870 0.142 0.000 1.113 73 L CA 0.496 55.449 54.840 0.189 0.000 0.876 73 L CB -0.067 42.085 42.059 0.156 0.000 1.072 73 L HN -0.315 nan 8.230 nan 0.000 0.468 74 D N -0.691 119.810 120.400 0.169 0.000 2.386 74 D HA 0.210 4.850 4.640 0.000 0.000 0.247 74 D C -2.111 174.290 176.300 0.169 0.000 1.336 74 D CA -1.782 52.307 54.000 0.149 0.000 0.976 74 D CB 1.965 42.846 40.800 0.136 0.000 1.257 74 D HN -0.261 nan 8.370 nan 0.000 0.570 75 P HA -0.125 nan 4.420 nan 0.000 0.218 75 P C 1.043 178.395 177.300 0.086 0.000 1.148 75 P CA 0.885 64.043 63.100 0.097 0.000 0.822 75 P CB 0.573 32.315 31.700 0.070 0.000 0.784 76 E N -1.583 118.675 120.200 0.096 0.000 2.072 76 E HA -0.205 4.145 4.350 0.000 0.000 0.191 76 E C 1.897 178.564 176.600 0.113 0.000 0.985 76 E CA 1.032 57.484 56.400 0.086 0.000 0.801 76 E CB -0.993 28.758 29.700 0.084 0.000 0.750 76 E HN 0.205 nan 8.360 nan 0.000 0.452 77 Y N 1.124 121.437 120.300 0.021 0.000 2.242 77 Y HA -0.089 4.461 4.550 0.000 0.000 0.291 77 Y C 2.064 177.970 175.900 0.010 0.000 1.137 77 Y CA 1.916 60.024 58.100 0.013 0.000 1.181 77 Y CB -0.136 38.332 38.460 0.013 0.000 0.989 77 Y HN -0.046 nan 8.280 nan 0.000 0.527 78 K N 0.459 120.851 120.400 -0.013 0.000 2.057 78 K HA -0.230 4.090 4.320 0.000 0.000 0.207 78 K C 2.245 178.774 176.600 -0.118 0.000 1.049 78 K CA 1.741 57.974 56.287 -0.090 0.000 0.931 78 K CB -0.185 32.340 32.500 0.042 0.000 0.714 78 K HN 0.229 nan 8.250 nan 0.000 0.440 79 K N 0.371 120.737 120.400 -0.057 0.000 2.097 79 K HA -0.157 4.163 4.320 0.000 0.000 0.206 79 K C 2.122 178.667 176.600 -0.092 0.000 1.049 79 K CA 1.190 57.447 56.287 -0.051 0.000 0.933 79 K CB -0.114 32.377 32.500 -0.014 0.000 0.717 79 K HN 0.112 nan 8.250 nan 0.000 0.442 80 L N 0.728 121.874 121.223 -0.129 0.000 2.056 80 L HA -0.195 4.145 4.340 0.000 0.000 0.207 80 L C 2.053 178.788 176.870 -0.225 0.000 1.078 80 L CA 1.641 56.392 54.840 -0.149 0.000 0.749 80 L CB -0.556 41.428 42.059 -0.124 0.000 0.901 80 L HN 0.209 nan 8.230 nan 0.000 0.433 81 C N -0.219 118.861 119.300 -0.367 0.000 2.413 81 C HA -0.178 4.282 4.460 0.000 0.000 0.276 81 C C 2.677 177.547 174.990 -0.199 0.000 1.236 81 C CA 0.740 59.553 59.018 -0.341 0.000 1.735 81 C CB -1.021 26.475 27.740 -0.406 0.000 2.031 81 C HN 0.574 nan 8.230 nan 0.000 0.474 82 I N 0.936 121.414 120.570 -0.153 0.000 2.315 82 I HA -0.098 4.072 4.170 0.000 0.000 0.248 82 I C 2.482 178.548 176.117 -0.084 0.000 1.117 82 I CA 1.656 62.896 61.300 -0.100 0.000 1.404 82 I CB -1.460 36.501 38.000 -0.064 0.000 1.071 82 I HN 0.373 nan 8.210 nan 0.000 0.419 83 E N 0.627 120.776 120.200 -0.085 0.000 2.140 83 E HA -0.104 4.246 4.350 0.000 0.000 0.191 83 E C 0.343 176.895 176.600 -0.080 0.000 0.973 83 E CA 0.777 57.136 56.400 -0.068 0.000 0.829 83 E CB 0.227 29.896 29.700 -0.053 0.000 0.781 83 E HN 0.189 nan 8.360 nan 0.000 0.466 84 D N -0.819 119.521 120.400 -0.100 0.000 2.429 84 D HA 0.226 4.866 4.640 0.000 0.000 0.255 84 D C 0.784 177.000 176.300 -0.139 0.000 1.257 84 D CA 0.196 54.132 54.000 -0.106 0.000 0.890 84 D CB 0.479 41.235 40.800 -0.074 0.000 1.267 84 D HN 0.172 nan 8.370 nan 0.000 0.521 85 G N 0.732 109.424 108.800 -0.179 0.000 2.442 85 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 85 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 85 G C 1.580 176.336 174.900 -0.241 0.000 1.141 85 G CA 1.027 45.994 45.100 -0.221 0.000 0.763 85 G HN 0.415 nan 8.290 nan 0.000 0.554 86 V N 0.693 120.446 119.914 -0.270 0.000 2.287 86 V HA -0.172 3.949 4.120 0.000 0.000 0.248 86 V C 2.664 178.725 176.094 -0.055 0.000 1.053 86 V CA 2.357 64.516 62.300 -0.235 0.000 1.027 86 V CB -0.340 31.375 31.823 -0.179 0.000 0.646 86 V HN 0.466 nan 8.190 nan 0.000 0.447 87 E N 0.609 120.784 120.200 -0.043 0.000 2.072 87 E HA -0.130 4.221 4.350 0.000 0.000 0.191 87 E C 2.139 178.769 176.600 0.050 0.000 0.985 87 E CA 1.498 57.906 56.400 0.012 0.000 0.801 87 E CB -0.505 29.195 29.700 0.000 0.000 0.750 87 E HN 0.497 nan 8.360 nan 0.000 0.452 88 A N -0.027 122.795 122.820 0.002 0.000 1.940 88 A HA -0.197 4.123 4.320 0.000 0.000 0.219 88 A C 2.430 180.119 177.584 0.175 0.000 1.176 88 A CA 1.943 54.005 52.037 0.043 0.000 0.631 88 A CB -1.074 17.797 19.000 -0.215 0.000 0.814 88 A HN 0.322 nan 8.150 nan 0.000 0.446 89 S N -0.432 115.343 115.700 0.125 0.000 2.400 89 S HA -0.196 4.274 4.470 0.000 0.000 0.232 89 S C 1.918 176.636 174.600 0.197 0.000 1.025 89 S CA 1.802 60.131 58.200 0.214 0.000 0.993 89 S CB -0.359 63.064 63.200 0.371 0.000 0.808 89 S HN 0.636 nan 8.310 nan 0.000 0.478 90 K N 0.835 121.334 120.400 0.165 0.000 2.152 90 K HA -0.025 4.295 4.320 0.000 0.000 0.206 90 K C 2.268 178.921 176.600 0.089 0.000 1.048 90 K CA 1.110 57.468 56.287 0.118 0.000 0.933 90 K CB -0.337 32.221 32.500 0.096 0.000 0.721 90 K HN 0.434 nan 8.250 nan 0.000 0.447 91 A N 1.237 124.126 122.820 0.115 0.000 2.019 91 A HA -0.102 4.219 4.320 0.000 0.000 0.219 91 A C 2.016 179.601 177.584 0.002 0.000 1.164 91 A CA 1.576 53.637 52.037 0.040 0.000 0.644 91 A CB -0.408 18.596 19.000 0.007 0.000 0.805 91 A HN 0.209 nan 8.150 nan 0.000 0.449 92 V N -4.415 115.529 119.914 0.050 0.000 3.271 92 V HA 0.587 4.707 4.120 0.000 0.000 0.327 92 V C 1.154 177.257 176.094 0.014 0.000 1.389 92 V CA 0.406 62.719 62.300 0.022 0.000 1.156 92 V CB -0.838 31.010 31.823 0.041 0.000 1.103 92 V HN 1.351 nan 8.190 nan 0.000 0.453 93 G N 0.189 109.001 108.800 0.021 0.000 2.159 93 G HA2 -0.211 3.749 3.960 0.000 0.000 0.256 93 G HA3 -0.211 3.749 3.960 0.000 0.000 0.256 93 G C 0.065 174.967 174.900 0.004 0.000 0.977 93 G CA 0.117 45.221 45.100 0.007 0.000 0.652 93 G HN 0.938 nan 8.290 nan 0.000 0.531 94 V N 1.868 121.800 119.914 0.029 0.000 2.275 94 V HA 0.390 4.510 4.120 0.000 0.000 0.272 94 V C 0.172 176.312 176.094 0.078 0.000 1.028 94 V CA -1.113 61.183 62.300 -0.006 0.000 0.810 94 V CB 1.375 33.167 31.823 -0.053 0.000 1.043 94 V HN 0.392 nan 8.190 nan 0.000 0.453 95 N N 3.660 122.388 118.700 0.046 0.000 2.437 95 N HA 0.096 4.836 4.740 0.000 0.000 0.243 95 N C 0.588 176.162 175.510 0.106 0.000 1.041 95 N CA -0.305 52.817 53.050 0.119 0.000 0.940 95 N CB 0.942 39.466 38.487 0.062 0.000 1.133 95 N HN 0.610 nan 8.380 nan 0.000 0.506 96 W N 3.013 124.318 121.300 0.008 0.000 2.387 96 W HA -0.118 4.542 4.660 0.000 0.000 0.272 96 W C 1.905 178.431 176.519 0.011 0.000 1.224 96 W CA 0.395 57.748 57.345 0.015 0.000 1.210 96 W CB -0.184 29.289 29.460 0.022 0.000 1.125 96 W HN 0.406 nan 8.180 nan 0.000 0.572 97 V N -0.742 119.289 119.914 0.195 0.000 2.436 97 V HA -0.151 3.969 4.120 0.000 0.000 0.240 97 V C 2.299 178.408 176.094 0.024 0.000 1.040 97 V CA 2.267 64.641 62.300 0.123 0.000 1.052 97 V CB -1.100 30.799 31.823 0.126 0.000 0.707 97 V HN 0.240 nan 8.190 nan 0.000 0.469 98 T N -3.613 110.945 114.554 0.007 0.000 3.065 98 T HA 0.026 4.376 4.350 0.000 0.000 0.252 98 T C 1.812 176.447 174.700 -0.108 0.000 1.099 98 T CA 1.001 63.073 62.100 -0.046 0.000 1.063 98 T CB 0.230 69.089 68.868 -0.015 0.000 0.948 98 T HN 0.261 nan 8.240 nan 0.000 0.506 99 S N 2.467 118.095 115.700 -0.119 0.000 2.387 99 S HA 0.134 4.604 4.470 0.000 0.000 0.226 99 S C -1.658 172.741 174.600 -0.335 0.000 1.026 99 S CA 0.119 58.225 58.200 -0.156 0.000 0.972 99 S CB -0.800 62.337 63.200 -0.106 0.000 0.814 99 S HN 0.476 nan 8.310 nan 0.000 0.477 100 P HA 0.177 nan 4.420 nan 0.000 0.272 100 P C -2.093 174.762 177.300 -0.742 0.000 1.223 100 P CA -1.260 61.270 63.100 -0.951 0.000 0.784 100 P CB 0.297 31.613 31.700 -0.640 0.000 0.923 101 P HA -0.220 nan 4.420 nan 0.000 0.218 101 P C 1.394 178.494 177.300 -0.333 0.000 1.146 101 P CA 1.806 64.607 63.100 -0.498 0.000 0.813 101 P CB -0.468 30.948 31.700 -0.473 0.000 0.778 102 T N -4.974 109.332 114.554 -0.414 0.000 2.867 102 T HA -0.167 4.184 4.350 0.000 0.000 0.268 102 T C 1.084 175.451 174.700 -0.556 0.000 1.057 102 T CA 0.920 62.621 62.100 -0.666 0.000 1.136 102 T CB -0.730 67.277 68.868 -1.435 0.000 0.874 102 T HN -0.039 nan 8.240 nan 0.000 0.466 103 Q N -0.182 119.390 119.800 -0.379 0.000 2.466 103 Q HA -0.148 4.192 4.340 0.000 0.000 0.248 103 Q C -0.002 176.010 176.000 0.020 0.000 0.791 103 Q CA 1.399 57.118 55.803 -0.139 0.000 1.225 103 Q CB -2.499 26.215 28.738 -0.039 0.000 1.418 103 Q HN 0.952 nan 8.270 nan 0.000 0.662 104 F N -2.962 116.992 119.950 0.006 0.000 2.697 104 F HA 0.610 5.137 4.527 0.000 0.000 0.367 104 F C 0.855 176.688 175.800 0.056 0.000 1.300 104 F CA -0.006 58.015 58.000 0.035 0.000 1.121 104 F CB 0.358 39.380 39.000 0.036 0.000 1.188 104 F HN 0.250 nan 8.300 nan 0.000 0.511 105 G N 1.427 110.246 108.800 0.031 0.000 2.787 105 G HA2 0.082 4.042 3.960 0.000 0.000 0.685 105 G HA3 0.082 4.042 3.960 0.000 0.000 0.685 105 G C -0.186 174.692 174.900 -0.036 0.000 1.437 105 G CA -0.499 44.635 45.100 0.057 0.000 0.872 105 G HN 1.078 nan 8.290 nan 0.000 0.566 106 T N -0.108 114.443 114.554 -0.005 0.000 2.926 106 T HA 0.501 4.851 4.350 0.000 0.000 0.307 106 T C -0.808 173.885 174.700 -0.011 0.000 1.059 106 T CA -0.275 61.870 62.100 0.075 0.000 1.122 106 T CB 1.492 70.466 68.868 0.176 0.000 0.972 106 T HN 0.337 nan 8.240 nan 0.000 0.545 107 P HA -0.010 nan 4.420 nan 0.000 0.217 107 P C 1.443 178.514 177.300 -0.382 0.000 1.150 107 P CA 0.797 63.840 63.100 -0.096 0.000 0.832 107 P CB 0.076 31.718 31.700 -0.097 0.000 0.787 108 S N -1.348 114.169 115.700 -0.304 0.000 2.503 108 S HA 0.019 4.489 4.470 0.000 0.000 0.215 108 S C 1.142 175.547 174.600 -0.325 0.000 1.003 108 S CA 0.586 58.589 58.200 -0.328 0.000 0.910 108 S CB -0.272 62.864 63.200 -0.106 0.000 0.790 108 S HN 0.217 nan 8.310 nan 0.000 0.514 109 D N -0.157 120.122 120.400 -0.200 0.000 2.392 109 D HA 0.209 4.849 4.640 0.000 0.000 0.206 109 D C -0.127 176.323 176.300 0.250 0.000 1.046 109 D CA 0.129 54.179 54.000 0.083 0.000 0.865 109 D CB 0.204 41.093 40.800 0.150 0.000 0.969 109 D HN 0.303 nan 8.370 nan 0.000 0.509 110 Y N -0.675 119.770 120.300 0.241 0.000 2.658 110 Y HA -0.352 4.199 4.550 0.000 0.000 0.455 110 Y C 0.622 176.722 175.900 0.334 0.000 1.562 110 Y CA -0.284 57.953 58.100 0.230 0.000 1.748 110 Y CB -0.861 37.683 38.460 0.140 0.000 1.846 110 Y HN 0.055 nan 8.280 nan 0.000 0.407 111 C N 1.306 120.859 119.300 0.421 0.000 2.814 111 C HA 0.319 4.779 4.460 0.000 0.000 0.242 111 C C 0.241 175.249 174.990 0.029 0.000 1.704 111 C CA -0.522 58.682 59.018 0.311 0.000 1.608 111 C CB -1.072 26.827 27.740 0.266 0.000 2.939 111 C HN 0.565 nan 8.230 nan 0.000 0.512 112 N N 1.932 120.561 118.700 -0.118 0.000 2.752 112 N HA 0.189 4.929 4.740 0.000 0.000 0.260 112 N C -1.075 174.139 175.510 -0.494 0.000 1.562 112 N CA -0.188 52.698 53.050 -0.273 0.000 0.788 112 N CB 0.702 39.088 38.487 -0.170 0.000 1.192 112 N HN 0.434 nan 8.380 nan 0.000 0.503 113 L N 2.019 122.737 121.223 -0.842 0.000 2.331 113 L HA 0.421 4.761 4.340 0.000 0.000 0.278 113 L C -0.289 176.278 176.870 -0.507 0.000 1.106 113 L CA 0.161 54.463 54.840 -0.897 0.000 0.824 113 L CB 0.437 41.654 42.059 -1.402 0.000 1.142 113 L HN 0.227 nan 8.230 nan 0.000 0.443 114 R N 3.794 124.069 120.500 -0.374 0.000 2.599 114 R HA 0.646 4.986 4.340 0.000 0.000 0.295 114 R C -1.483 174.771 176.300 -0.078 0.000 0.963 114 R CA -0.969 55.019 56.100 -0.187 0.000 0.883 114 R CB 2.176 32.420 30.300 -0.093 0.000 1.171 114 R HN 0.490 nan 8.270 nan 0.000 0.450 115 V N 5.106 124.965 119.914 -0.093 0.000 2.370 115 V HA 0.340 4.460 4.120 0.000 0.000 0.283 115 V C 0.010 176.031 176.094 -0.122 0.000 1.023 115 V CA -0.708 61.535 62.300 -0.095 0.000 0.857 115 V CB 1.500 33.246 31.823 -0.129 0.000 0.985 115 V HN 0.541 nan 8.190 nan 0.000 0.443 116 L N 4.770 125.874 121.223 -0.199 0.000 2.257 116 L HA 0.642 4.982 4.340 0.000 0.000 0.290 116 L C 0.596 177.242 176.870 -0.373 0.000 1.044 116 L CA -0.324 54.224 54.840 -0.487 0.000 0.810 116 L CB 1.227 42.730 42.059 -0.926 0.000 1.193 116 L HN 0.725 nan 8.230 nan 0.000 0.425 117 A N 2.998 125.712 122.820 -0.176 0.000 2.269 117 A HA 0.370 4.690 4.320 0.000 0.000 0.302 117 A C -0.303 177.410 177.584 0.214 0.000 1.266 117 A CA -0.660 51.395 52.037 0.030 0.000 0.894 117 A CB 0.049 19.071 19.000 0.038 0.000 1.147 117 A HN 0.619 nan 8.150 nan 0.000 0.537 118 D N 1.318 121.858 120.400 0.233 0.000 2.360 118 D HA 0.502 5.142 4.640 0.000 0.000 0.242 118 D C 0.743 177.124 176.300 0.134 0.000 1.184 118 D CA 0.817 54.951 54.000 0.223 0.000 0.930 118 D CB 1.196 42.106 40.800 0.184 0.000 1.161 118 D HN 0.685 nan 8.370 nan 0.000 0.447 119 S N -1.056 114.690 115.700 0.075 0.000 2.688 119 S HA 0.488 4.958 4.470 0.000 0.000 0.275 119 S C -2.507 172.101 174.600 0.014 0.000 1.175 119 S CA -0.986 57.240 58.200 0.044 0.000 0.818 119 S CB 1.484 64.706 63.200 0.037 0.000 1.157 119 S HN 0.017 nan 8.310 nan 0.000 0.482 120 P HA 0.031 nan 4.420 nan 0.000 0.223 120 P C 0.963 178.254 177.300 -0.015 0.000 1.144 120 P CA 1.602 64.695 63.100 -0.012 0.000 0.783 120 P CB -0.135 31.556 31.700 -0.016 0.000 0.771 121 T N -5.347 109.198 114.554 -0.016 0.000 3.084 121 T HA 0.402 4.752 4.350 0.000 0.000 0.270 121 T C -0.053 174.619 174.700 -0.046 0.000 1.008 121 T CA -0.326 61.758 62.100 -0.026 0.000 0.900 121 T CB -0.205 68.650 68.868 -0.022 0.000 1.084 121 T HN -0.123 nan 8.240 nan 0.000 0.538 122 L N 0.958 122.149 121.223 -0.054 0.000 2.493 122 L HA 0.821 5.162 4.340 0.000 0.000 0.265 122 L C -1.733 175.055 176.870 -0.136 0.000 0.954 122 L CA -0.799 53.966 54.840 -0.124 0.000 0.844 122 L CB 2.356 44.336 42.059 -0.132 0.000 1.302 122 L HN 0.125 nan 8.230 nan 0.000 0.405 123 K N 2.530 122.807 120.400 -0.205 0.000 2.541 123 K HA 0.636 4.956 4.320 0.000 0.000 0.250 123 K C -1.595 174.890 176.600 -0.192 0.000 0.950 123 K CA -0.314 55.904 56.287 -0.115 0.000 0.805 123 K CB 0.908 33.388 32.500 -0.034 0.000 1.166 123 K HN 0.734 nan 8.250 nan 0.000 0.430 124 H N 0.774 119.840 119.070 -0.005 0.000 2.483 124 H HA 0.683 5.239 4.556 0.000 0.000 0.338 124 H C -0.986 174.341 175.328 -0.002 0.000 1.152 124 H CA -0.814 55.219 56.048 -0.025 0.000 1.264 124 H CB 1.961 31.691 29.762 -0.052 0.000 1.510 124 H HN 0.255 nan 8.280 nan 0.000 0.530 125 V N 2.801 122.791 119.914 0.126 0.000 2.851 125 V HA 0.461 4.581 4.120 0.000 0.000 0.307 125 V C -1.339 174.828 176.094 0.122 0.000 1.129 125 V CA -0.605 61.767 62.300 0.120 0.000 0.932 125 V CB 1.960 33.841 31.823 0.097 0.000 1.024 125 V HN 0.573 nan 8.190 nan 0.000 0.426 126 V N 6.237 126.275 119.914 0.208 0.000 2.667 126 V HA 0.877 4.997 4.120 0.000 0.000 0.308 126 V C -0.205 176.162 176.094 0.454 0.000 1.048 126 V CA -0.400 62.053 62.300 0.254 0.000 0.928 126 V CB 1.735 33.715 31.823 0.261 0.000 1.004 126 V HN 0.891 nan 8.190 nan 0.000 0.444 127 V N 2.884 122.994 119.914 0.327 0.000 3.242 127 V HA 0.595 4.715 4.120 0.000 0.000 0.298 127 V C -1.613 174.570 176.094 0.148 0.000 1.352 127 V CA -0.482 61.938 62.300 0.199 0.000 1.052 127 V CB 2.362 34.146 31.823 -0.065 0.000 1.101 127 V HN 1.094 nan 8.190 nan 0.000 0.446 128 C N 3.445 122.747 119.300 0.003 0.000 2.521 128 C HA 0.512 4.972 4.460 0.000 0.000 0.291 128 C C 1.733 176.730 174.990 0.011 0.000 1.074 128 C CA 0.358 59.425 59.018 0.080 0.000 1.495 128 C CB -0.358 27.480 27.740 0.163 0.000 1.862 128 C HN 1.169 nan 8.230 nan 0.000 0.418 129 T N 2.638 117.201 114.554 0.014 0.000 2.833 129 T HA -0.030 4.320 4.350 0.000 0.000 0.269 129 T C 1.018 175.732 174.700 0.024 0.000 1.054 129 T CA 0.967 63.069 62.100 0.002 0.000 1.135 129 T CB -0.192 68.672 68.868 -0.006 0.000 0.869 129 T HN 0.671 nan 8.240 nan 0.000 0.466 135 P HA 0.198 nan 4.420 nan 0.000 0.225 135 P C -0.021 177.294 177.300 0.025 0.000 1.768 135 P CA 0.271 63.461 63.100 0.149 0.000 0.943 135 P CB 0.012 31.788 31.700 0.127 0.000 1.936 136 R N 1.067 121.624 120.500 0.096 0.000 2.113 136 R HA -0.162 4.178 4.340 0.000 0.000 0.244 136 R C -0.656 175.534 176.300 -0.183 0.000 1.142 136 R CA 1.957 58.077 56.100 0.034 0.000 0.953 136 R CB -2.241 28.094 30.300 0.059 0.000 0.860 136 R HN 0.344 nan 8.270 nan 0.000 0.438 137 P HA -0.179 nan 4.420 nan 0.000 0.216 137 P C 1.214 178.236 177.300 -0.464 0.000 1.150 137 P CA 1.364 64.122 63.100 -0.570 0.000 0.843 137 P CB 0.061 31.060 31.700 -1.169 0.000 0.787 138 I N -2.866 117.497 120.570 -0.345 0.000 4.070 138 I HA 0.084 4.254 4.170 0.000 0.000 0.328 138 I C 1.273 177.347 176.117 -0.071 0.000 1.298 138 I CA 0.249 61.483 61.300 -0.110 0.000 1.173 138 I CB 0.399 38.490 38.000 0.151 0.000 1.051 138 I HN -0.163 nan 8.210 nan 0.000 0.409 139 L N 0.146 121.314 121.223 -0.091 0.000 2.749 139 L HA 0.548 4.888 4.340 0.000 0.000 0.242 139 L C 0.702 177.578 176.870 0.010 0.000 1.103 139 L CA 0.905 55.699 54.840 -0.075 0.000 0.906 139 L CB 0.468 42.391 42.059 -0.227 0.000 1.228 139 L HN 0.265 nan 8.230 nan 0.000 0.517 140 G N -0.182 108.617 108.800 -0.002 0.000 2.548 140 G HA2 -0.175 3.785 3.960 0.000 0.000 0.208 140 G HA3 -0.175 3.785 3.960 0.000 0.000 0.208 140 G C -0.876 174.074 174.900 0.083 0.000 1.308 140 G CA -0.362 44.735 45.100 -0.006 0.000 0.924 140 G HN 0.259 nan 8.290 nan 0.000 0.540 141 Q N 0.132 119.906 119.800 -0.044 0.000 2.354 141 Q HA 0.497 4.837 4.340 0.000 0.000 0.244 141 Q C 0.885 176.586 176.000 -0.498 0.000 0.969 141 Q CA 0.190 55.886 55.803 -0.178 0.000 0.885 141 Q CB 1.231 29.875 28.738 -0.156 0.000 1.241 141 Q HN 1.019 nan 8.270 nan 0.000 0.461 142 S N 1.289 116.465 115.700 -0.874 0.000 2.576 142 S HA 0.361 4.831 4.470 0.000 0.000 0.276 142 S C -2.373 171.771 174.600 -0.761 0.000 1.339 142 S CA -1.282 56.082 58.200 -1.394 0.000 1.039 142 S CB 0.412 62.934 63.200 -1.129 0.000 0.902 142 S HN 0.295 nan 8.310 nan 0.000 0.516 143 P HA 0.265 nan 4.420 nan 0.000 0.272 143 P C 0.716 177.642 177.300 -0.625 0.000 1.223 143 P CA -0.363 62.287 63.100 -0.749 0.000 0.784 143 P CB 0.521 31.422 31.700 -1.331 0.000 0.923 144 E N 2.525 122.501 120.200 -0.375 0.000 2.058 144 E HA -0.187 4.163 4.350 0.000 0.000 0.194 144 E C 1.434 177.969 176.600 -0.109 0.000 0.997 144 E CA 1.752 58.049 56.400 -0.172 0.000 0.801 144 E CB -0.581 29.097 29.700 -0.037 0.000 0.746 144 E HN 0.621 nan 8.360 nan 0.000 0.450 145 W N -0.386 120.923 121.300 0.015 0.000 2.425 145 W HA -0.168 4.492 4.660 0.000 0.000 0.277 145 W C 1.628 178.122 176.519 -0.041 0.000 1.231 145 W CA 0.543 57.896 57.345 0.014 0.000 1.248 145 W CB -1.234 28.247 29.460 0.034 0.000 1.117 145 W HN 0.140 nan 8.180 nan 0.000 0.568 146 Y N 2.793 122.694 120.300 -0.666 0.000 2.352 146 Y HA -0.080 4.470 4.550 0.000 0.000 0.292 146 Y C 2.474 178.323 175.900 -0.084 0.000 1.136 146 Y CA 2.091 59.849 58.100 -0.571 0.000 1.227 146 Y CB -0.337 37.608 38.460 -0.858 0.000 0.991 146 Y HN -0.169 nan 8.280 nan 0.000 0.545 147 R N 0.136 120.622 120.500 -0.024 0.000 2.276 147 R HA 0.075 4.415 4.340 0.000 0.000 0.196 147 R C 0.914 177.246 176.300 0.053 0.000 0.961 147 R CA 0.540 56.646 56.100 0.010 0.000 1.024 147 R CB -0.169 30.126 30.300 -0.009 0.000 0.940 147 R HN 0.236 nan 8.270 nan 0.000 0.480 148 S N 1.094 116.861 115.700 0.111 0.000 2.562 148 S HA 0.126 4.596 4.470 0.000 0.000 0.281 148 S C -1.881 172.810 174.600 0.152 0.000 1.333 148 S CA -1.248 57.037 58.200 0.141 0.000 1.052 148 S CB 1.325 64.641 63.200 0.193 0.000 0.884 148 S HN -0.186 nan 8.310 nan 0.000 0.506 149 P HA -0.143 nan 4.420 nan 0.000 0.218 149 P C 1.585 178.960 177.300 0.124 0.000 1.148 149 P CA 0.941 64.100 63.100 0.099 0.000 0.822 149 P CB -0.027 31.719 31.700 0.077 0.000 0.784 150 N N -1.099 117.689 118.700 0.147 0.000 2.043 150 N HA -0.222 4.518 4.740 0.000 0.000 0.193 150 N C 1.810 177.452 175.510 0.220 0.000 1.037 150 N CA 1.445 54.592 53.050 0.161 0.000 0.851 150 N CB -0.755 37.822 38.487 0.148 0.000 1.027 150 N HN 0.075 nan 8.380 nan 0.000 0.422 151 Y N 1.679 122.070 120.300 0.152 0.000 2.181 151 Y HA -0.036 4.514 4.550 0.000 0.000 0.288 151 Y C 2.472 178.447 175.900 0.124 0.000 1.146 151 Y CA 1.529 59.746 58.100 0.194 0.000 1.164 151 Y CB -0.180 38.458 38.460 0.296 0.000 0.982 151 Y HN 0.040 nan 8.280 nan 0.000 0.515 152 R N -0.447 120.128 120.500 0.125 0.000 2.148 152 R HA -0.075 4.265 4.340 0.000 0.000 0.227 152 R C 2.333 178.632 176.300 -0.001 0.000 1.103 152 R CA 1.338 57.441 56.100 0.005 0.000 0.983 152 R CB -0.135 30.191 30.300 0.044 0.000 0.874 152 R HN 0.325 nan 8.270 nan 0.000 0.451 153 R N -0.055 120.480 120.500 0.059 0.000 2.066 153 R HA 0.058 4.398 4.340 0.000 0.000 0.224 153 R C 2.269 178.647 176.300 0.131 0.000 1.122 153 R CA 0.987 57.141 56.100 0.089 0.000 0.974 153 R CB 0.053 30.432 30.300 0.131 0.000 0.871 153 R HN 0.127 nan 8.270 nan 0.000 0.435 154 R N 0.222 120.828 120.500 0.176 0.000 2.080 154 R HA -0.011 4.329 4.340 0.000 0.000 0.222 154 R C 2.265 178.669 176.300 0.173 0.000 1.107 154 R CA 0.578 56.874 56.100 0.327 0.000 0.980 154 R CB -0.472 30.014 30.300 0.310 0.000 0.879 154 R HN 0.064 nan 8.270 nan 0.000 0.439 155 L N 1.661 122.853 121.223 -0.052 0.000 2.021 155 L HA -0.205 4.135 4.340 0.000 0.000 0.215 155 L C 2.332 179.143 176.870 -0.099 0.000 1.074 155 L CA 1.701 56.460 54.840 -0.135 0.000 0.760 155 L CB -0.406 41.372 42.059 -0.469 0.000 0.889 155 L HN 0.098 nan 8.230 nan 0.000 0.433 156 V N -2.649 117.188 119.914 -0.129 0.000 2.626 156 V HA -0.198 3.922 4.120 0.000 0.000 0.252 156 V C 2.523 178.500 176.094 -0.195 0.000 1.067 156 V CA 2.018 64.238 62.300 -0.134 0.000 1.081 156 V CB -0.985 30.765 31.823 -0.121 0.000 0.686 156 V HN 0.589 nan 8.190 nan 0.000 0.468 157 R N -1.448 118.876 120.500 -0.293 0.000 2.167 157 R HA 0.126 4.466 4.340 0.000 0.000 0.201 157 R C 0.842 176.752 176.300 -0.651 0.000 1.024 157 R CA 0.377 56.103 56.100 -0.623 0.000 1.053 157 R CB 0.342 29.947 30.300 -1.159 0.000 0.987 157 R HN 0.612 nan 8.270 nan 0.000 0.493 158 W N 1.871 123.159 121.300 -0.021 0.000 1.602 158 W HA 0.314 4.974 4.660 0.000 0.000 0.294 158 W C -2.183 174.334 176.519 -0.002 0.000 0.838 158 W CA -1.754 55.586 57.345 -0.009 0.000 2.320 158 W CB 1.224 30.682 29.460 -0.002 0.000 2.318 158 W HN 0.073 nan 8.180 nan 0.000 0.467 159 P HA -0.216 nan 4.420 nan 0.000 0.215 159 P C 1.634 179.000 177.300 0.110 0.000 1.153 159 P CA 1.649 64.802 63.100 0.087 0.000 0.853 159 P CB 0.401 32.114 31.700 0.022 0.000 0.788 160 R N 0.012 120.573 120.500 0.101 0.000 2.091 160 R HA -0.127 4.214 4.340 0.000 0.000 0.238 160 R C 2.477 178.841 176.300 0.108 0.000 1.136 160 R CA 1.533 57.687 56.100 0.090 0.000 0.959 160 R CB -1.058 29.287 30.300 0.075 0.000 0.856 160 R HN 0.301 nan 8.270 nan 0.000 0.437 161 Q N 0.074 119.956 119.800 0.137 0.000 2.046 161 Q HA -0.051 4.289 4.340 0.000 0.000 0.200 161 Q C 2.283 178.350 176.000 0.111 0.000 0.975 161 Q CA 1.099 56.966 55.803 0.107 0.000 0.836 161 Q CB -0.386 28.410 28.738 0.097 0.000 0.896 161 Q HN 0.064 nan 8.270 nan 0.000 0.428 162 V N 0.536 120.550 119.914 0.166 0.000 2.343 162 V HA -0.228 3.893 4.120 0.000 0.000 0.247 162 V C 2.076 178.357 176.094 0.312 0.000 1.051 162 V CA 1.469 63.899 62.300 0.217 0.000 1.036 162 V CB -0.527 31.457 31.823 0.268 0.000 0.654 162 V HN 0.339 nan 8.190 nan 0.000 0.451 163 L N 0.004 121.380 121.223 0.255 0.000 2.083 163 L HA -0.150 4.190 4.340 0.000 0.000 0.209 163 L C 2.703 179.696 176.870 0.206 0.000 1.083 163 L CA 1.460 56.450 54.840 0.250 0.000 0.752 163 L CB -0.752 41.389 42.059 0.138 0.000 0.899 163 L HN 0.373 nan 8.230 nan 0.000 0.433 164 A N -0.120 122.778 122.820 0.130 0.000 1.933 164 A HA -0.214 4.106 4.320 0.000 0.000 0.218 164 A C 2.139 179.755 177.584 0.052 0.000 1.175 164 A CA 1.519 53.603 52.037 0.078 0.000 0.628 164 A CB -0.379 18.651 19.000 0.049 0.000 0.814 164 A HN 0.437 nan 8.150 nan 0.000 0.444 165 E N -1.318 118.900 120.200 0.030 0.000 2.153 165 E HA -0.159 4.191 4.350 0.000 0.000 0.194 165 E C 1.250 177.758 176.600 -0.153 0.000 0.988 165 E CA 1.094 57.441 56.400 -0.088 0.000 0.811 165 E CB -0.228 29.378 29.700 -0.157 0.000 0.746 165 E HN 0.710 nan 8.360 nan 0.000 0.466 166 F N -0.407 119.513 119.950 -0.049 0.000 2.748 166 F HA 0.125 4.652 4.527 0.000 0.000 0.299 166 F C 1.585 177.359 175.800 -0.044 0.000 1.154 166 F CA 0.902 58.854 58.000 -0.079 0.000 1.446 166 F CB 0.622 39.571 39.000 -0.085 0.000 1.112 166 F HN 0.079 nan 8.300 nan 0.000 0.584 167 G N 0.813 109.686 108.800 0.122 0.000 2.132 167 G HA2 -0.239 3.721 3.960 0.000 0.000 0.234 167 G HA3 -0.239 3.721 3.960 0.000 0.000 0.234 167 G C -0.435 174.515 174.900 0.084 0.000 0.989 167 G CA 0.023 45.170 45.100 0.078 0.000 0.676 167 G HN 0.240 nan 8.290 nan 0.000 0.522 168 L N 0.350 121.636 121.223 0.104 0.000 2.333 168 L HA 0.875 5.215 4.340 0.000 0.000 0.280 168 L C -0.427 176.482 176.870 0.066 0.000 1.004 168 L CA -0.986 53.902 54.840 0.079 0.000 0.820 168 L CB 1.885 43.992 42.059 0.080 0.000 1.247 168 L HN 0.316 nan 8.230 nan 0.000 0.416 169 Q N 3.774 123.601 119.800 0.046 0.000 2.331 169 Q HA 0.699 5.039 4.340 0.000 0.000 0.272 169 Q C -2.040 173.975 176.000 0.025 0.000 1.062 169 Q CA -0.689 55.136 55.803 0.036 0.000 0.806 169 Q CB 2.120 30.876 28.738 0.030 0.000 1.312 169 Q HN 0.727 nan 8.270 nan 0.000 0.431 170 L N 3.464 124.699 121.223 0.020 0.000 2.323 170 L HA 0.648 4.988 4.340 0.000 0.000 0.265 170 L C -2.223 174.650 176.870 0.005 0.000 1.012 170 L CA -1.860 52.986 54.840 0.009 0.000 0.820 170 L CB 1.598 43.659 42.059 0.004 0.000 1.334 170 L HN 0.633 nan 8.230 nan 0.000 0.427 171 P HA 0.030 nan 4.420 nan 0.000 0.266 171 P C 0.446 177.743 177.300 -0.004 0.000 1.193 171 P CA 0.036 63.134 63.100 -0.003 0.000 0.770 171 P CB 0.571 32.266 31.700 -0.008 0.000 0.836 172 S N 1.682 117.381 115.700 -0.002 0.000 2.419 172 S HA -0.196 4.274 4.470 0.000 0.000 0.233 172 S C 1.405 176.001 174.600 -0.008 0.000 1.016 172 S CA 1.143 59.342 58.200 -0.002 0.000 0.974 172 S CB -0.651 62.550 63.200 0.001 0.000 0.786 172 S HN 0.649 nan 8.310 nan 0.000 0.492 173 E N 1.514 121.708 120.200 -0.010 0.000 2.358 173 E HA 0.074 4.424 4.350 0.000 0.000 0.195 173 E C 0.464 177.052 176.600 -0.020 0.000 1.010 173 E CA 0.122 56.514 56.400 -0.014 0.000 0.856 173 E CB -0.701 28.992 29.700 -0.012 0.000 0.795 173 E HN 0.413 nan 8.360 nan 0.000 0.504 174 V N 2.502 122.403 119.914 -0.021 0.000 2.740 174 V HA -0.063 4.057 4.120 0.000 0.000 0.303 174 V C 0.578 176.647 176.094 -0.041 0.000 1.054 174 V CA 0.084 62.366 62.300 -0.030 0.000 1.106 174 V CB 0.984 32.791 31.823 -0.026 0.000 0.957 174 V HN 0.299 nan 8.190 nan 0.000 0.486 175 Q N 4.576 124.342 119.800 -0.058 0.000 2.323 175 Q HA 0.234 4.574 4.340 0.000 0.000 0.257 175 Q C -0.850 175.085 176.000 -0.107 0.000 1.022 175 Q CA -0.561 55.196 55.803 -0.076 0.000 0.919 175 Q CB 0.565 29.252 28.738 -0.085 0.000 1.220 175 Q HN 0.555 nan 8.270 nan 0.000 0.427 176 I N 4.856 125.376 120.570 -0.085 0.000 2.325 176 I HA 0.266 4.436 4.170 0.000 0.000 0.291 176 I C 0.178 176.228 176.117 -0.112 0.000 1.019 176 I CA 0.054 61.300 61.300 -0.091 0.000 1.302 176 I CB 1.090 39.065 38.000 -0.043 0.000 1.401 176 I HN 0.670 nan 8.210 nan 0.000 0.485 177 R N 5.903 126.303 120.500 -0.167 0.000 2.393 177 R HA 0.578 4.918 4.340 0.000 0.000 0.315 177 R C -1.563 174.697 176.300 -0.067 0.000 0.952 177 R CA -0.483 55.535 56.100 -0.136 0.000 0.842 177 R CB 1.528 31.707 30.300 -0.201 0.000 1.163 177 R HN 0.393 nan 8.270 nan 0.000 0.450 178 V N 3.857 123.740 119.914 -0.052 0.000 2.432 178 V HA 0.490 4.610 4.120 0.000 0.000 0.275 178 V C 0.092 176.149 176.094 -0.061 0.000 1.043 178 V CA -0.564 61.713 62.300 -0.039 0.000 0.925 178 V CB 1.328 33.121 31.823 -0.050 0.000 0.985 178 V HN 0.905 nan 8.190 nan 0.000 0.466 179 A N 3.583 126.348 122.820 -0.092 0.000 2.260 179 A HA 0.562 4.882 4.320 0.000 0.000 0.314 179 A C -0.398 177.149 177.584 -0.062 0.000 1.257 179 A CA -0.449 51.458 52.037 -0.218 0.000 0.871 179 A CB 0.531 19.134 19.000 -0.661 0.000 1.166 179 A HN 0.749 nan 8.150 nan 0.000 0.522 180 D N 2.550 122.961 120.400 0.019 0.000 2.412 180 D HA 0.282 4.922 4.640 0.000 0.000 0.224 180 D C -0.266 176.167 176.300 0.221 0.000 1.093 180 D CA -0.009 54.050 54.000 0.098 0.000 0.850 180 D CB 0.799 41.627 40.800 0.047 0.000 1.046 180 D HN 0.254 nan 8.370 nan 0.000 0.507 181 S N 4.027 119.912 115.700 0.309 0.000 3.900 181 S HA 0.010 4.480 4.470 0.000 0.000 0.248 181 S C 1.366 176.079 174.600 0.189 0.000 1.310 181 S CA -0.701 57.695 58.200 0.327 0.000 0.915 181 S CB -0.326 63.083 63.200 0.348 0.000 1.588 181 S HN 0.533 nan 8.310 nan 0.000 0.472 182 N N 1.523 120.306 118.700 0.138 0.000 2.325 182 N HA -0.003 4.737 4.740 0.000 0.000 0.182 182 N C 0.559 176.103 175.510 0.057 0.000 1.088 182 N CA 0.186 53.290 53.050 0.090 0.000 0.879 182 N CB 0.213 38.740 38.487 0.067 0.000 0.983 182 N HN 0.357 nan 8.380 nan 0.000 0.471 183 Q N 0.846 120.663 119.800 0.029 0.000 3.104 183 Q HA 0.345 4.685 4.340 0.000 0.000 0.202 183 Q C 0.561 176.509 176.000 -0.086 0.000 1.152 183 Q CA -0.377 55.403 55.803 -0.037 0.000 0.457 183 Q CB 0.145 28.848 28.738 -0.060 0.000 5.162 183 Q HN 0.080 nan 8.270 nan 0.000 0.306 184 K N 0.528 120.805 120.400 -0.206 0.000 2.444 184 K HA 0.195 4.515 4.320 0.000 0.000 0.193 184 K C -0.028 176.496 176.600 -0.127 0.000 1.024 184 K CA 0.191 56.295 56.287 -0.305 0.000 1.077 184 K CB 0.374 32.533 32.500 -0.568 0.000 0.833 184 K HN 0.267 nan 8.250 nan 0.000 0.517 185 T N 1.862 116.311 114.554 -0.175 0.000 2.889 185 T HA 0.268 4.618 4.350 0.000 0.000 0.291 185 T C -0.033 174.432 174.700 -0.391 0.000 0.995 185 T CA -0.481 61.422 62.100 -0.327 0.000 1.092 185 T CB 0.949 69.539 68.868 -0.463 0.000 0.954 185 T HN -0.032 nan 8.240 nan 0.000 0.506 186 R N 1.974 122.218 120.500 -0.425 0.000 2.670 186 R HA 0.505 4.845 4.340 0.000 0.000 0.289 186 R C -1.352 174.692 176.300 -0.427 0.000 0.965 186 R CA -0.650 55.292 56.100 -0.263 0.000 0.899 186 R CB 1.495 31.821 30.300 0.043 0.000 1.173 186 R HN 0.619 nan 8.270 nan 0.000 0.456 187 Y N 1.557 121.837 120.300 -0.032 0.000 2.562 187 Y HA 0.636 5.186 4.550 0.000 0.000 0.343 187 Y C 0.670 176.512 175.900 -0.096 0.000 1.025 187 Y CA -1.166 56.887 58.100 -0.078 0.000 1.082 187 Y CB 1.831 40.260 38.460 -0.052 0.000 1.264 187 Y HN 0.462 nan 8.280 nan 0.000 0.478 188 I N -1.218 119.393 120.570 0.068 0.000 2.769 188 I HA 0.780 4.950 4.170 0.000 0.000 0.298 188 I C -1.549 174.552 176.117 -0.028 0.000 1.128 188 I CA -1.276 60.016 61.300 -0.013 0.000 1.031 188 I CB 1.997 39.974 38.000 -0.037 0.000 1.235 188 I HN 0.247 nan 8.210 nan 0.000 0.423 189 V N 5.618 125.515 119.914 -0.028 0.000 2.439 189 V HA 0.336 4.456 4.120 0.000 0.000 0.282 189 V C 0.199 176.279 176.094 -0.023 0.000 1.039 189 V CA -0.422 61.860 62.300 -0.030 0.000 0.913 189 V CB 1.539 33.382 31.823 0.033 0.000 0.983 189 V HN 0.816 nan 8.190 nan 0.000 0.460 190 M N 8.250 127.835 119.600 -0.025 0.000 2.152 190 M HA 0.412 4.893 4.480 0.000 0.000 0.354 190 M C -2.612 173.762 176.300 0.124 0.000 1.173 190 M CA -1.739 53.555 55.300 -0.011 0.000 1.110 190 M CB 1.389 33.965 32.600 -0.039 0.000 1.366 190 M HN 0.374 nan 8.290 nan 0.000 0.415 191 P HA 0.101 nan 4.420 nan 0.000 0.272 191 P C -0.751 176.816 177.300 0.446 0.000 1.240 191 P CA -0.510 62.759 63.100 0.282 0.000 0.791 191 P CB 0.390 32.260 31.700 0.283 0.000 0.978 192 V N -0.978 119.090 119.914 0.257 0.000 2.811 192 V HA 0.291 4.411 4.120 0.000 0.000 0.302 192 V C 0.571 176.607 176.094 -0.097 0.000 1.063 192 V CA -0.720 61.655 62.300 0.125 0.000 1.088 192 V CB 0.089 31.918 31.823 0.009 0.000 0.982 192 V HN 0.418 nan 8.190 nan 0.000 0.485 193 R N 5.165 125.272 120.500 -0.655 0.000 2.449 193 R HA 0.317 4.657 4.340 0.000 0.000 0.296 193 R C -2.113 173.781 176.300 -0.676 0.000 1.047 193 R CA -1.157 54.105 56.100 -1.396 0.000 1.018 193 R CB 0.525 29.845 30.300 -1.632 0.000 0.962 193 R HN 0.816 nan 8.270 nan 0.000 0.428 194 P HA 0.070 nan 4.420 nan 0.000 0.274 194 P C -0.909 176.172 177.300 -0.364 0.000 1.237 194 P CA -0.268 62.628 63.100 -0.340 0.000 0.793 194 P CB 0.761 32.318 31.700 -0.238 0.000 0.977 195 E N 0.054 120.100 120.200 -0.256 0.000 2.404 195 E HA 0.247 4.597 4.350 0.000 0.000 0.261 195 E C 1.108 177.547 176.600 -0.269 0.000 1.074 195 E CA 0.628 56.890 56.400 -0.230 0.000 0.917 195 E CB -0.086 29.525 29.700 -0.148 0.000 0.965 195 E HN 0.847 nan 8.360 nan 0.000 0.433 196 G N 1.604 110.251 108.800 -0.255 0.000 2.149 196 G HA2 -0.263 3.697 3.960 0.000 0.000 0.235 196 G HA3 -0.263 3.697 3.960 0.000 0.000 0.235 196 G C 0.520 175.111 174.900 -0.515 0.000 1.018 196 G CA 0.659 45.608 45.100 -0.250 0.000 0.728 196 G HN 0.569 nan 8.290 nan 0.000 0.508 197 T N -2.830 111.301 114.554 -0.705 0.000 3.231 197 T HA 0.372 4.722 4.350 0.000 0.000 0.292 197 T C 0.012 174.338 174.700 -0.622 0.000 1.001 197 T CA 0.179 61.444 62.100 -1.393 0.000 0.920 197 T CB 0.789 68.855 68.868 -1.336 0.000 1.140 197 T HN 0.099 nan 8.240 nan 0.000 0.525 198 D N 2.259 122.507 120.400 -0.254 0.000 2.487 198 D HA 0.400 5.040 4.640 0.000 0.000 0.243 198 D C 1.609 177.989 176.300 0.132 0.000 1.154 198 D CA 1.818 55.790 54.000 -0.047 0.000 0.876 198 D CB 0.432 41.217 40.800 -0.026 0.000 1.161 198 D HN 0.540 nan 8.370 nan 0.000 0.478 199 G N 1.585 110.467 108.800 0.138 0.000 2.184 199 G HA2 -0.284 3.676 3.960 0.000 0.000 0.264 199 G HA3 -0.284 3.676 3.960 0.000 0.000 0.264 199 G C 0.006 175.081 174.900 0.291 0.000 0.975 199 G CA -0.204 45.006 45.100 0.184 0.000 0.642 199 G HN 0.402 nan 8.290 nan 0.000 0.536 200 W N 2.083 123.399 121.300 0.025 0.000 2.170 200 W HA 0.498 5.158 4.660 0.000 0.000 0.342 200 W C 1.505 178.056 176.519 0.053 0.000 1.294 200 W CA 0.422 57.791 57.345 0.040 0.000 1.246 200 W CB 0.162 29.654 29.460 0.053 0.000 1.156 200 W HN 0.436 nan 8.180 nan 0.000 0.572 201 T N -1.459 113.204 114.554 0.182 0.000 2.788 201 T HA 0.109 4.459 4.350 0.000 0.000 0.280 201 T C 1.051 175.847 174.700 0.160 0.000 0.984 201 T CA -0.360 61.811 62.100 0.118 0.000 0.972 201 T CB 1.166 70.051 68.868 0.029 0.000 1.039 201 T HN 0.622 nan 8.240 nan 0.000 0.530 202 E N 0.204 120.472 120.200 0.112 0.000 2.077 202 E HA -0.220 4.130 4.350 0.000 0.000 0.193 202 E C 1.335 177.994 176.600 0.098 0.000 0.989 202 E CA 1.591 58.058 56.400 0.111 0.000 0.800 202 E CB -0.146 29.585 29.700 0.053 0.000 0.746 202 E HN 0.673 nan 8.360 nan 0.000 0.452 203 D N 0.381 120.813 120.400 0.053 0.000 2.117 203 D HA -0.171 4.469 4.640 0.000 0.000 0.197 203 D C 2.041 178.368 176.300 0.045 0.000 0.987 203 D CA 0.972 54.990 54.000 0.030 0.000 0.829 203 D CB -0.231 40.564 40.800 -0.008 0.000 0.961 203 D HN 0.360 nan 8.370 nan 0.000 0.460 204 Q N 0.147 119.965 119.800 0.029 0.000 2.084 204 Q HA -0.073 4.268 4.340 0.000 0.000 0.202 204 Q C 2.573 178.773 176.000 0.334 0.000 0.978 204 Q CA 0.743 56.527 55.803 -0.031 0.000 0.844 204 Q CB -0.035 28.498 28.738 -0.342 0.000 0.898 204 Q HN 0.307 nan 8.270 nan 0.000 0.426 205 L N -0.119 121.387 121.223 0.473 0.000 2.027 205 L HA -0.139 4.201 4.340 0.000 0.000 0.206 205 L C 2.501 179.594 176.870 0.372 0.000 1.074 205 L CA 0.909 56.102 54.840 0.588 0.000 0.745 205 L CB -0.572 41.842 42.059 0.592 0.000 0.898 205 L HN 0.198 nan 8.230 nan 0.000 0.433 206 A N -0.241 122.695 122.820 0.193 0.000 1.972 206 A HA -0.262 4.058 4.320 0.000 0.000 0.219 206 A C 2.230 179.873 177.584 0.097 0.000 1.169 206 A CA 1.791 53.874 52.037 0.077 0.000 0.635 206 A CB -0.522 18.496 19.000 0.031 0.000 0.810 206 A HN 0.491 nan 8.150 nan 0.000 0.446 207 E N -0.012 120.266 120.200 0.129 0.000 2.153 207 E HA -0.188 4.162 4.350 0.000 0.000 0.194 207 E C 1.445 178.133 176.600 0.146 0.000 0.988 207 E CA 1.549 58.014 56.400 0.109 0.000 0.811 207 E CB -0.200 29.547 29.700 0.078 0.000 0.746 207 E HN 0.757 nan 8.360 nan 0.000 0.466 208 I N -1.715 118.992 120.570 0.228 0.000 3.793 208 I HA 0.090 4.260 4.170 0.000 0.000 0.315 208 I C 0.125 176.354 176.117 0.188 0.000 1.275 208 I CA -0.058 61.378 61.300 0.226 0.000 1.214 208 I CB 0.515 38.697 38.000 0.303 0.000 1.018 208 I HN -0.232 nan 8.210 nan 0.000 0.439 209 V N 3.842 123.845 119.914 0.147 0.000 2.267 209 V HA 0.257 4.377 4.120 0.000 0.000 0.254 209 V C 0.949 177.079 176.094 0.060 0.000 1.144 209 V CA 0.072 62.424 62.300 0.087 0.000 0.992 209 V CB -0.924 30.882 31.823 -0.029 0.000 1.199 209 V HN 0.589 nan 8.190 nan 0.000 0.493 210 T N 1.265 115.867 114.554 0.079 0.000 2.754 210 T HA 0.202 4.552 4.350 0.000 0.000 0.286 210 T C 1.330 176.067 174.700 0.062 0.000 0.997 210 T CA -0.355 61.788 62.100 0.071 0.000 0.982 210 T CB 1.146 70.067 68.868 0.087 0.000 1.027 210 T HN 0.486 nan 8.240 nan 0.000 0.529 211 R N 0.267 120.807 120.500 0.067 0.000 2.091 211 R HA -0.158 4.182 4.340 0.000 0.000 0.238 211 R C 1.407 177.767 176.300 0.099 0.000 1.136 211 R CA 2.149 58.291 56.100 0.071 0.000 0.959 211 R CB -0.720 29.633 30.300 0.088 0.000 0.856 211 R HN 0.715 nan 8.270 nan 0.000 0.437 212 D N 0.066 120.547 120.400 0.134 0.000 2.178 212 D HA -0.137 4.503 4.640 0.000 0.000 0.201 212 D C 1.892 178.249 176.300 0.094 0.000 0.980 212 D CA 1.123 55.214 54.000 0.150 0.000 0.842 212 D CB -0.393 40.494 40.800 0.144 0.000 0.948 212 D HN 0.324 nan 8.370 nan 0.000 0.472 213 C N 0.066 119.415 119.300 0.083 0.000 2.435 213 C HA 0.012 4.473 4.460 0.000 0.000 0.279 213 C C 2.713 177.740 174.990 0.060 0.000 1.321 213 C CA 0.076 59.141 59.018 0.077 0.000 1.752 213 C CB -0.978 26.817 27.740 0.091 0.000 1.959 213 C HN 0.336 nan 8.230 nan 0.000 0.500 214 L N -0.043 121.202 121.223 0.038 0.000 2.395 214 L HA -0.026 4.314 4.340 0.000 0.000 0.218 214 L C 2.029 178.901 176.870 0.004 0.000 1.130 214 L CA 0.764 55.604 54.840 0.001 0.000 0.826 214 L CB -0.275 41.762 42.059 -0.036 0.000 0.941 214 L HN 0.239 nan 8.230 nan 0.000 0.451 215 I N -0.756 119.844 120.570 0.050 0.000 2.703 215 I HA 0.108 4.278 4.170 0.000 0.000 0.259 215 I C 1.787 177.988 176.117 0.140 0.000 1.151 215 I CA 0.777 62.141 61.300 0.106 0.000 1.470 215 I CB -0.473 37.650 38.000 0.205 0.000 1.112 215 I HN 0.242 nan 8.210 nan 0.000 0.437 216 G N 0.102 108.961 108.800 0.099 0.000 2.184 216 G HA2 -0.197 3.763 3.960 0.000 0.000 0.206 216 G HA3 -0.197 3.763 3.960 0.000 0.000 0.206 216 G C 1.018 175.935 174.900 0.029 0.000 0.995 216 G CA 0.336 45.486 45.100 0.084 0.000 0.651 216 G HN 0.402 nan 8.290 nan 0.000 0.511 217 V N -2.312 117.569 119.914 -0.054 0.000 3.623 217 V HA 0.752 4.872 4.120 0.000 0.000 0.271 217 V C 0.880 176.893 176.094 -0.135 0.000 1.248 217 V CA 1.226 63.355 62.300 -0.284 0.000 1.156 217 V CB -0.148 31.096 31.823 -0.964 0.000 0.870 217 V HN 1.955 nan 8.190 nan 0.000 0.453 218 A N 0.066 122.875 122.820 -0.018 0.000 2.609 218 A HA 0.857 5.177 4.320 0.000 0.000 0.291 218 A C -0.781 176.840 177.584 0.062 0.000 1.096 218 A CA -0.032 52.028 52.037 0.038 0.000 0.684 218 A CB 2.007 21.041 19.000 0.058 0.000 1.282 218 A HN 1.215 nan 8.150 nan 0.000 0.412 219 V N -1.307 118.650 119.914 0.072 0.000 2.769 219 V HA 0.838 4.958 4.120 0.000 0.000 0.312 219 V C -2.738 173.415 176.094 0.098 0.000 1.061 219 V CA -2.395 59.957 62.300 0.087 0.000 0.931 219 V CB 1.525 33.389 31.823 0.067 0.000 1.010 219 V HN 0.784 nan 8.190 nan 0.000 0.433 220 P HA 0.307 nan 4.420 nan 0.000 0.268 220 P C -1.002 176.351 177.300 0.088 0.000 1.204 220 P CA 0.031 63.223 63.100 0.153 0.000 0.768 220 P CB 0.613 32.483 31.700 0.284 0.000 0.842 221 K N 3.654 124.107 120.400 0.088 0.000 2.482 221 K HA 0.434 4.754 4.320 0.000 0.000 0.251 221 K C -2.722 173.931 176.600 0.088 0.000 0.936 221 K CA -2.275 54.043 56.287 0.052 0.000 0.791 221 K CB 1.986 34.517 32.500 0.053 0.000 1.213 221 K HN 0.218 nan 8.250 nan 0.000 0.428 222 P HA -0.043 nan 4.420 nan 0.000 0.265 222 P C 0.666 178.092 177.300 0.209 0.000 1.193 222 P CA 1.033 64.246 63.100 0.188 0.000 0.765 222 P CB 0.609 32.354 31.700 0.075 0.000 0.823 223 G N 2.763 111.722 108.800 0.264 0.000 2.253 223 G HA2 -0.201 3.759 3.960 0.000 0.000 0.251 223 G HA3 -0.201 3.759 3.960 0.000 0.000 0.251 223 G C 0.088 175.059 174.900 0.119 0.000 0.998 223 G CA -0.423 44.772 45.100 0.159 0.000 0.621 223 G HN 0.485 nan 8.290 nan 0.000 0.524 224 I N 2.843 123.489 120.570 0.127 0.000 2.307 224 I HA 0.407 4.577 4.170 0.000 0.000 0.289 224 I C 1.337 177.522 176.117 0.113 0.000 1.021 224 I CA 0.710 62.072 61.300 0.102 0.000 1.224 224 I CB 0.666 38.721 38.000 0.093 0.000 1.376 224 I HN 0.284 nan 8.210 nan 0.000 0.470 225 T N 2.266 116.875 114.554 0.092 0.000 3.084 225 T HA 0.366 4.716 4.350 0.000 0.000 0.270 225 T C 0.176 174.918 174.700 0.070 0.000 1.008 225 T CA -0.261 61.891 62.100 0.087 0.000 0.900 225 T CB -0.257 68.653 68.868 0.071 0.000 1.084 225 T HN 0.337 nan 8.240 nan 0.000 0.538 226 V N -1.959 117.997 119.914 0.070 0.000 3.078 226 V HA 0.642 4.762 4.120 0.000 0.000 0.311 226 V C -0.961 175.179 176.094 0.077 0.000 1.138 226 V CA -1.607 60.731 62.300 0.065 0.000 1.007 226 V CB 1.556 33.410 31.823 0.053 0.000 1.045 226 V HN 0.093 nan 8.190 nan 0.000 0.432 227 N N 1.498 120.249 118.700 0.086 0.000 2.374 227 N HA 0.333 5.073 4.740 0.000 0.000 0.241 227 N C 0.440 176.007 175.510 0.095 0.000 1.262 227 N CA 0.648 53.762 53.050 0.107 0.000 0.880 227 N CB 1.086 39.657 38.487 0.140 0.000 1.105 227 N HN 1.264 nan 8.380 nan 0.000 0.438 228 A N 1.365 124.244 122.820 0.099 0.000 2.531 228 A HA -0.024 4.297 4.320 0.000 0.000 0.236 228 A C 0.726 178.352 177.584 0.071 0.000 1.062 228 A CA -0.065 52.019 52.037 0.078 0.000 0.760 228 A CB 0.004 19.050 19.000 0.077 0.000 0.995 228 A HN 0.650 nan 8.150 nan 0.000 0.501 229 K N 2.075 122.506 120.400 0.051 0.000 2.416 229 K HA 0.213 4.533 4.320 0.000 0.000 0.283 229 K C -0.038 176.582 176.600 0.032 0.000 1.037 229 K CA 0.462 56.775 56.287 0.043 0.000 0.995 229 K CB 0.219 32.737 32.500 0.031 0.000 0.938 229 K HN 0.789 nan 8.250 nan 0.000 0.475 230 R N 3.624 124.149 120.500 0.041 0.000 2.855 230 R HA 0.392 4.732 4.340 0.000 0.000 0.266 230 R C -2.459 173.860 176.300 0.031 0.000 1.034 230 R CA -2.058 54.056 56.100 0.023 0.000 0.944 230 R CB 1.025 31.346 30.300 0.034 0.000 1.219 230 R HN 0.550 nan 8.270 nan 0.000 0.474 231 P HA 0.089 nan 4.420 nan 0.000 0.269 231 P C -1.150 176.177 177.300 0.044 0.000 1.209 231 P CA -0.241 62.873 63.100 0.023 0.000 0.776 231 P CB 0.593 32.300 31.700 0.012 0.000 0.876 232 V N 4.114 124.050 119.914 0.036 0.000 2.376 232 V HA 0.174 4.294 4.120 0.000 0.000 0.287 232 V C -0.200 175.911 176.094 0.028 0.000 1.015 232 V CA -0.781 61.543 62.300 0.039 0.000 0.834 232 V CB 1.392 33.234 31.823 0.032 0.000 1.001 232 V HN 0.392 nan 8.190 nan 0.000 0.428 233 L N 6.849 128.090 121.223 0.030 0.000 2.361 233 L HA 0.421 4.761 4.340 0.000 0.000 0.278 233 L C 0.402 177.279 176.870 0.012 0.000 1.113 233 L CA 0.260 55.112 54.840 0.020 0.000 0.849 233 L CB 0.324 42.396 42.059 0.022 0.000 1.155 233 L HN 0.424 nan 8.230 nan 0.000 0.452 234 K N 4.313 124.719 120.400 0.010 0.000 2.295 234 K HA 0.447 4.767 4.320 0.000 0.000 0.270 234 K C -0.147 176.456 176.600 0.004 0.000 1.011 234 K CA -0.038 56.252 56.287 0.006 0.000 0.953 234 K CB 0.980 33.484 32.500 0.008 0.000 0.956 234 K HN 0.783 nan 8.250 nan 0.000 0.477 235 A N 1.652 124.472 122.820 -0.000 0.000 2.286 235 A HA 0.108 4.429 4.320 0.000 0.000 0.286 235 A C 1.158 178.746 177.584 0.007 0.000 1.097 235 A CA -0.282 51.754 52.037 -0.002 0.000 0.821 235 A CB 0.303 19.298 19.000 -0.008 0.000 1.076 235 A HN 0.802 nan 8.150 nan 0.000 0.490 236 N N -0.165 118.543 118.700 0.013 0.000 2.216 236 N HA -0.072 4.668 4.740 0.000 0.000 0.183 236 N C 0.686 176.209 175.510 0.021 0.000 1.017 236 N CA 1.395 54.459 53.050 0.023 0.000 0.861 236 N CB 0.055 38.565 38.487 0.038 0.000 0.986 236 N HN 0.596 nan 8.380 nan 0.000 0.428 237 R N 0.377 120.889 120.500 0.020 0.000 2.855 237 R HA 0.260 4.600 4.340 0.000 0.000 0.261 237 R C -2.584 173.724 176.300 0.013 0.000 1.826 237 R CA -1.265 54.847 56.100 0.019 0.000 1.435 237 R CB 0.762 31.079 30.300 0.028 0.000 1.383 237 R HN 0.215 nan 8.270 nan 0.000 0.583 238 P HA 0.076 nan 4.420 nan 0.000 0.272 238 P C 0.330 177.628 177.300 -0.003 0.000 1.223 238 P CA -0.351 62.747 63.100 -0.003 0.000 0.784 238 P CB 1.067 32.762 31.700 -0.008 0.000 0.923 239 V N 0.000 119.908 119.914 -0.010 0.000 2.409 239 V HA 0.000 4.120 4.120 0.000 0.000 0.244 239 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 239 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 239 V HN 0.000 nan 8.190 nan 0.000 0.556