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 1nxk_1_B DATA FIRST_RESID 44 DATA SEQUENCE PQFHVKSGLQ IKKNAIIDDY KVTSQVLGLG INGKVLQIFN KRTQEKFALK DATA SEQUENCE XLQDCPKARR EVELHWRASQ CPHIVRIVDV YENLYAGRKC LLIVXECLDG DATA SEQUENCE GELFSRIQDR GDQAFTEREA SEIXKSIGEA IQYLHSINIA HRDVKPENLL DATA SEQUENCE YTSKRPNAIL KLTDFGFAKE TTXXXXXXXX XXXPYYVAPE VLGPEKYDKS DATA SEQUENCE CDXWSLGVIX YILLCGYPPF YSXXXXXXXX GXKTRIRXGQ YEFPNPEWSE DATA SEQUENCE VSEEVKXLIR NLLKTEPTQR XTITEFXNHP WIXQSTKVPQ TPLHTSRVLK DATA SEQUENCE ED 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 44 P HA 0.000 nan 4.420 nan 0.000 0.216 44 P C 0.000 177.249 177.300 -0.085 0.000 1.155 44 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 44 P CB 0.000 31.666 31.700 -0.057 0.000 0.726 45 Q N 1.426 121.189 119.800 -0.062 0.000 2.361 45 Q HA 0.590 4.930 4.340 0.000 0.000 0.250 45 Q C -0.135 175.783 176.000 -0.135 0.000 1.023 45 Q CA 0.194 55.956 55.803 -0.068 0.000 0.915 45 Q CB 0.849 29.587 28.738 0.001 0.000 1.238 45 Q HN 0.705 nan 8.270 nan 0.000 0.451 46 F N 0.801 120.570 119.950 -0.302 0.000 2.637 46 F HA -0.017 4.511 4.527 0.000 0.000 0.342 46 F C 0.944 176.650 175.800 -0.156 0.000 0.822 46 F CA -0.084 57.775 58.000 -0.235 0.000 1.046 46 F CB -0.165 38.672 39.000 -0.271 0.000 0.921 46 F HN 0.739 nan 8.300 nan 0.000 0.649 47 H N 0.893 119.979 119.070 0.027 0.000 2.898 47 H HA 0.439 4.995 4.556 0.000 0.000 0.291 47 H C -0.302 175.048 175.328 0.037 0.000 1.101 47 H CA 0.464 56.533 56.048 0.035 0.000 1.210 47 H CB -1.250 28.539 29.762 0.045 0.000 1.278 47 H HN 0.248 nan 8.280 nan 0.000 0.640 48 V N 0.844 120.835 119.914 0.128 0.000 2.277 48 V HA 0.171 4.291 4.120 0.000 0.000 0.269 48 V C 0.434 176.570 176.094 0.069 0.000 1.036 48 V CA -0.922 61.438 62.300 0.099 0.000 0.821 48 V CB 0.730 32.596 31.823 0.071 0.000 1.052 48 V HN 0.380 nan 8.190 nan 0.000 0.462 49 K N 2.988 123.434 120.400 0.076 0.000 2.118 49 K HA 0.623 4.943 4.320 0.000 0.000 0.254 49 K C 0.572 177.240 176.600 0.113 0.000 0.961 49 K CA -0.383 55.942 56.287 0.063 0.000 0.876 49 K CB 1.653 34.163 32.500 0.018 0.000 1.077 49 K HN 0.719 nan 8.250 nan 0.000 0.440 50 S N 1.290 117.078 115.700 0.147 0.000 2.614 50 S HA 0.395 4.865 4.470 0.000 0.000 0.265 50 S C 0.531 175.353 174.600 0.370 0.000 1.303 50 S CA -0.590 57.731 58.200 0.202 0.000 1.000 50 S CB 1.151 64.463 63.200 0.185 0.000 0.935 50 S HN 0.722 nan 8.310 nan 0.000 0.551 51 G N -0.365 108.586 108.800 0.253 0.000 2.588 51 G HA2 0.488 4.448 3.960 0.000 0.000 0.281 51 G HA3 0.488 4.448 3.960 0.000 0.000 0.281 51 G C -0.853 174.009 174.900 -0.063 0.000 1.236 51 G CA -0.912 44.322 45.100 0.224 0.000 0.969 51 G HN 0.938 nan 8.290 nan 0.000 0.504 52 L N -0.183 120.652 121.223 -0.647 0.000 2.255 52 L HA 0.517 4.858 4.340 0.000 0.000 0.289 52 L C 0.016 176.527 176.870 -0.598 0.000 1.046 52 L CA -0.707 53.404 54.840 -1.215 0.000 0.816 52 L CB 1.448 42.385 42.059 -1.870 0.000 1.197 52 L HN 0.417 nan 8.230 nan 0.000 0.427 53 Q N 4.864 124.399 119.800 -0.442 0.000 2.322 53 Q HA 0.426 4.766 4.340 0.000 0.000 0.256 53 Q C -0.839 174.976 176.000 -0.309 0.000 0.960 53 Q CA 0.027 55.660 55.803 -0.284 0.000 0.934 53 Q CB 0.696 29.320 28.738 -0.189 0.000 1.200 53 Q HN 0.764 nan 8.270 nan 0.000 0.435 54 I N 4.234 124.646 120.570 -0.263 0.000 2.496 54 I HA 0.083 4.253 4.170 0.000 0.000 0.285 54 I C 0.341 176.338 176.117 -0.200 0.000 1.080 54 I CA -0.044 61.106 61.300 -0.249 0.000 1.404 54 I CB 0.677 38.570 38.000 -0.180 0.000 1.403 54 I HN 0.478 nan 8.210 nan 0.000 0.539 55 K N 6.294 126.534 120.400 -0.267 0.000 2.143 55 K HA 0.261 4.581 4.320 0.000 0.000 0.272 55 K C 0.431 177.063 176.600 0.052 0.000 1.001 55 K CA -0.778 55.426 56.287 -0.138 0.000 0.915 55 K CB 1.371 33.726 32.500 -0.242 0.000 1.047 55 K HN 0.349 nan 8.250 nan 0.000 0.458 56 K N 1.167 121.613 120.400 0.076 0.000 2.352 56 K HA 0.001 4.322 4.320 0.000 0.000 0.194 56 K C 0.516 177.189 176.600 0.122 0.000 1.038 56 K CA 0.292 56.635 56.287 0.092 0.000 1.023 56 K CB -0.110 32.414 32.500 0.039 0.000 0.840 56 K HN 0.755 nan 8.250 nan 0.000 0.519 57 N N 1.264 120.054 118.700 0.149 0.000 2.453 57 N HA 0.029 4.769 4.740 0.000 0.000 0.253 57 N C -0.313 175.225 175.510 0.047 0.000 1.252 57 N CA 0.004 53.113 53.050 0.098 0.000 0.917 57 N CB 0.846 39.388 38.487 0.091 0.000 1.117 57 N HN -0.140 nan 8.380 nan 0.000 0.442 58 A N 2.377 125.184 122.820 -0.022 0.000 2.548 58 A HA -0.003 4.317 4.320 0.000 0.000 0.247 58 A C 1.520 178.968 177.584 -0.227 0.000 1.067 58 A CA -0.425 51.561 52.037 -0.086 0.000 0.757 58 A CB -0.429 18.543 19.000 -0.047 0.000 0.996 58 A HN 0.878 nan 8.150 nan 0.000 0.504 59 I N 3.307 123.647 120.570 -0.383 0.000 2.264 59 I HA -0.269 3.901 4.170 0.000 0.000 0.248 59 I C 2.025 178.009 176.117 -0.221 0.000 1.111 59 I CA 2.085 63.009 61.300 -0.626 0.000 1.382 59 I CB -0.069 37.621 38.000 -0.516 0.000 1.060 59 I HN 0.838 nan 8.210 nan 0.000 0.418 60 I N -1.862 118.642 120.570 -0.109 0.000 2.700 60 I HA -0.196 3.974 4.170 0.000 0.000 0.261 60 I C 1.147 177.238 176.117 -0.042 0.000 1.219 60 I CA 1.125 62.409 61.300 -0.028 0.000 1.463 60 I CB -0.999 36.997 38.000 -0.008 0.000 1.092 60 I HN 0.123 nan 8.210 nan 0.000 0.452 61 D N 1.666 122.023 120.400 -0.072 0.000 2.378 61 D HA -0.100 4.540 4.640 0.000 0.000 0.222 61 D C 1.144 177.388 176.300 -0.093 0.000 0.980 61 D CA 0.896 54.858 54.000 -0.062 0.000 0.907 61 D CB -0.073 40.699 40.800 -0.048 0.000 0.899 61 D HN 0.587 nan 8.370 nan 0.000 0.527 62 D N -1.775 118.543 120.400 -0.137 0.000 2.449 62 D HA 0.038 4.678 4.640 0.000 0.000 0.255 62 D C -0.066 175.893 176.300 -0.569 0.000 1.121 62 D CA 0.080 53.890 54.000 -0.316 0.000 0.830 62 D CB 0.996 41.564 40.800 -0.387 0.000 1.280 62 D HN 0.178 nan 8.370 nan 0.000 0.522 63 Y N 0.361 120.634 120.300 -0.045 0.000 2.581 63 Y HA 0.476 5.027 4.550 0.000 0.000 0.345 63 Y C 0.515 176.438 175.900 0.037 0.000 1.036 63 Y CA -1.210 56.895 58.100 0.009 0.000 1.042 63 Y CB 1.177 39.620 38.460 -0.028 0.000 1.289 63 Y HN -0.368 nan 8.280 nan 0.000 0.471 64 K N 0.891 121.464 120.400 0.288 0.000 2.263 64 K HA 0.589 4.909 4.320 0.000 0.000 0.282 64 K C -0.862 175.890 176.600 0.253 0.000 1.089 64 K CA -0.511 55.919 56.287 0.237 0.000 0.907 64 K CB -0.054 32.589 32.500 0.239 0.000 1.148 64 K HN 0.549 nan 8.250 nan 0.000 0.470 65 V N 4.523 124.528 119.914 0.152 0.000 2.276 65 V HA 0.069 4.189 4.120 0.000 0.000 0.249 65 V C 1.513 177.671 176.094 0.107 0.000 1.160 65 V CA -0.054 62.307 62.300 0.102 0.000 1.042 65 V CB -0.568 31.284 31.823 0.048 0.000 1.224 65 V HN 1.029 nan 8.190 nan 0.000 0.496 66 T N 1.578 116.225 114.554 0.154 0.000 2.625 66 T HA -0.034 4.316 4.350 0.000 0.000 0.357 66 T C 1.155 175.904 174.700 0.081 0.000 1.053 66 T CA 0.763 62.946 62.100 0.138 0.000 1.037 66 T CB 0.773 69.763 68.868 0.204 0.000 1.123 66 T HN 0.507 nan 8.240 nan 0.000 0.520 67 S N -0.956 114.787 115.700 0.072 0.000 2.666 67 S HA 0.182 4.652 4.470 0.000 0.000 0.239 67 S C 0.492 175.116 174.600 0.040 0.000 1.031 67 S CA -0.417 57.812 58.200 0.047 0.000 1.015 67 S CB -0.416 62.811 63.200 0.046 0.000 0.981 67 S HN 0.798 nan 8.310 nan 0.000 0.547 68 Q N 2.438 122.268 119.800 0.051 0.000 2.307 68 Q HA 0.298 4.638 4.340 0.000 0.000 0.261 68 Q C -0.854 175.160 176.000 0.024 0.000 1.051 68 Q CA -0.117 55.711 55.803 0.041 0.000 0.911 68 Q CB 0.640 29.411 28.738 0.055 0.000 1.227 68 Q HN 0.172 nan 8.270 nan 0.000 0.418 69 V N 6.464 126.387 119.914 0.015 0.000 2.614 69 V HA -0.034 4.086 4.120 0.000 0.000 0.291 69 V C 1.304 177.402 176.094 0.007 0.000 1.049 69 V CA 0.132 62.435 62.300 0.004 0.000 1.038 69 V CB 1.028 32.852 31.823 0.001 0.000 0.980 69 V HN 0.931 nan 8.190 nan 0.000 0.481 70 L N 3.630 124.853 121.223 0.001 0.000 2.162 70 L HA 0.352 4.692 4.340 0.000 0.000 0.205 70 L C 1.125 178.000 176.870 0.007 0.000 1.086 70 L CA 1.285 56.127 54.840 0.004 0.000 0.778 70 L CB -0.159 41.899 42.059 -0.002 0.000 0.928 70 L HN 0.874 nan 8.230 nan 0.000 0.446 71 G N -1.075 107.728 108.800 0.004 0.000 2.340 71 G HA2 0.395 4.355 3.960 0.000 0.000 0.299 71 G HA3 0.395 4.355 3.960 0.000 0.000 0.299 71 G C -1.911 172.989 174.900 0.001 0.000 1.291 71 G CA -0.777 44.326 45.100 0.006 0.000 0.841 71 G HN -0.148 nan 8.290 nan 0.000 0.500 72 L N 1.094 122.318 121.223 0.002 0.000 2.319 72 L HA 0.669 5.009 4.340 0.000 0.000 0.281 72 L C 0.766 177.631 176.870 -0.009 0.000 1.005 72 L CA -0.693 54.145 54.840 -0.004 0.000 0.828 72 L CB 1.403 43.463 42.059 0.001 0.000 1.227 72 L HN 0.802 nan 8.230 nan 0.000 0.415 73 G N 2.762 111.548 108.800 -0.023 0.000 2.552 73 G HA2 0.613 4.573 3.960 0.000 0.000 0.324 73 G HA3 0.613 4.573 3.960 0.000 0.000 0.324 73 G C -0.141 174.707 174.900 -0.088 0.000 1.217 73 G CA -0.935 44.139 45.100 -0.043 0.000 0.989 73 G HN 0.501 nan 8.290 nan 0.000 0.490 74 I N 1.854 122.318 120.570 -0.177 0.000 2.907 74 I HA -0.140 4.030 4.170 0.000 0.000 0.285 74 I C 0.284 176.289 176.117 -0.188 0.000 1.189 74 I CA 0.396 61.515 61.300 -0.302 0.000 1.376 74 I CB -0.203 37.369 38.000 -0.714 0.000 1.420 74 I HN 0.575 nan 8.210 nan 0.000 0.544 75 N N 3.981 122.614 118.700 -0.111 0.000 2.850 75 N HA -0.133 4.607 4.740 0.000 0.000 0.249 75 N C -0.010 175.472 175.510 -0.046 0.000 1.060 75 N CA 1.006 54.019 53.050 -0.062 0.000 0.825 75 N CB -1.305 37.144 38.487 -0.063 0.000 1.132 75 N HN 0.904 nan 8.380 nan 0.000 0.564 76 G N -1.732 107.040 108.800 -0.046 0.000 2.633 76 G HA2 0.570 4.530 3.960 0.000 0.000 0.299 76 G HA3 0.570 4.530 3.960 0.000 0.000 0.299 76 G C -0.644 174.235 174.900 -0.035 0.000 1.501 76 G CA -0.049 45.028 45.100 -0.040 0.000 0.887 76 G HN 0.412 nan 8.290 nan 0.000 0.561 77 K N -0.255 120.121 120.400 -0.040 0.000 2.202 77 K HA 0.785 5.105 4.320 0.000 0.000 0.264 77 K C -0.077 176.502 176.600 -0.035 0.000 1.010 77 K CA -0.320 55.946 56.287 -0.035 0.000 0.940 77 K CB 1.493 33.967 32.500 -0.042 0.000 0.983 77 K HN 1.293 nan 8.250 nan 0.000 0.475 78 V N 3.251 123.151 119.914 -0.024 0.000 2.444 78 V HA 0.452 4.572 4.120 0.000 0.000 0.294 78 V C -0.263 175.816 176.094 -0.024 0.000 1.022 78 V CA -0.694 61.594 62.300 -0.021 0.000 0.850 78 V CB 0.920 32.741 31.823 -0.004 0.000 0.992 78 V HN 0.763 nan 8.190 nan 0.000 0.426 79 L N 3.129 124.329 121.223 -0.037 0.000 2.332 79 L HA 0.628 4.968 4.340 0.000 0.000 0.269 79 L C -0.140 176.701 176.870 -0.049 0.000 1.016 79 L CA -0.802 54.017 54.840 -0.035 0.000 0.809 79 L CB 1.886 43.922 42.059 -0.038 0.000 1.280 79 L HN 0.561 nan 8.230 nan 0.000 0.447 80 Q N 1.928 121.700 119.800 -0.046 0.000 2.230 80 Q HA 0.691 5.031 4.340 0.000 0.000 0.248 80 Q C -0.951 174.967 176.000 -0.137 0.000 0.915 80 Q CA -0.226 55.510 55.803 -0.112 0.000 0.900 80 Q CB 1.485 30.166 28.738 -0.095 0.000 1.229 80 Q HN 0.479 nan 8.270 nan 0.000 0.439 81 I N -1.630 118.771 120.570 -0.281 0.000 3.195 81 I HA 0.687 4.857 4.170 0.000 0.000 0.313 81 I C -1.455 174.441 176.117 -0.368 0.000 1.237 81 I CA -1.220 59.983 61.300 -0.161 0.000 0.963 81 I CB 1.900 39.853 38.000 -0.078 0.000 1.278 81 I HN 0.496 nan 8.210 nan 0.000 0.460 82 F N 0.837 120.953 119.950 0.276 0.000 2.588 82 F HA 0.416 4.943 4.527 0.000 0.000 0.310 82 F C 0.024 176.060 175.800 0.393 0.000 1.082 82 F CA -0.718 57.486 58.000 0.341 0.000 0.929 82 F CB 1.518 40.635 39.000 0.196 0.000 1.254 82 F HN 0.505 nan 8.300 nan 0.000 0.455 83 N N 2.920 121.951 118.700 0.553 0.000 2.405 83 N HA 0.048 4.788 4.740 0.000 0.000 0.260 83 N C 0.781 176.351 175.510 0.100 0.000 1.152 83 N CA 0.227 53.370 53.050 0.155 0.000 0.948 83 N CB 0.775 39.381 38.487 0.198 0.000 1.111 83 N HN 0.704 nan 8.380 nan 0.000 0.485 84 K N 3.083 123.473 120.400 -0.017 0.000 2.077 84 K HA -0.210 4.110 4.320 0.000 0.000 0.213 84 K C 1.769 178.370 176.600 0.002 0.000 1.051 84 K CA 1.623 57.911 56.287 0.002 0.000 0.929 84 K CB 0.135 32.609 32.500 -0.044 0.000 0.715 84 K HN 0.553 nan 8.250 nan 0.000 0.451 85 R N -0.180 120.306 120.500 -0.023 0.000 2.061 85 R HA -0.105 4.235 4.340 0.000 0.000 0.230 85 R C 2.712 179.032 176.300 0.033 0.000 1.140 85 R CA 2.071 58.168 56.100 -0.004 0.000 0.940 85 R CB -0.545 29.742 30.300 -0.022 0.000 0.839 85 R HN 0.446 nan 8.270 nan 0.000 0.429 86 T N -3.214 111.381 114.554 0.068 0.000 2.976 86 T HA -0.048 4.302 4.350 0.000 0.000 0.257 86 T C 1.244 176.020 174.700 0.126 0.000 1.051 86 T CA 0.954 63.115 62.100 0.101 0.000 1.141 86 T CB 0.220 69.174 68.868 0.143 0.000 0.881 86 T HN 0.315 nan 8.240 nan 0.000 0.461 87 Q N 0.609 120.520 119.800 0.186 0.000 2.393 87 Q HA -0.165 4.175 4.340 0.000 0.000 0.181 87 Q C -0.206 176.014 176.000 0.367 0.000 0.594 87 Q CA 1.042 56.974 55.803 0.215 0.000 1.339 87 Q CB -1.860 26.934 28.738 0.093 0.000 1.164 87 Q HN 0.928 nan 8.270 nan 0.000 0.974 88 E N 1.130 121.536 120.200 0.343 0.000 2.319 88 E HA 0.397 4.747 4.350 0.000 0.000 0.268 88 E C -0.497 176.267 176.600 0.273 0.000 1.050 88 E CA -0.533 56.028 56.400 0.268 0.000 0.878 88 E CB 0.802 30.566 29.700 0.107 0.000 1.066 88 E HN 0.304 nan 8.360 nan 0.000 0.406 89 K N 1.503 121.892 120.400 -0.018 0.000 2.130 89 K HA 0.482 4.802 4.320 0.000 0.000 0.268 89 K C -1.229 175.162 176.600 -0.348 0.000 0.983 89 K CA -0.611 55.508 56.287 -0.280 0.000 0.893 89 K CB 0.833 32.983 32.500 -0.582 0.000 1.066 89 K HN 0.333 nan 8.250 nan 0.000 0.450 90 F N 0.497 120.306 119.950 -0.236 0.000 2.631 90 F HA 0.632 5.160 4.527 0.000 0.000 0.328 90 F C -0.072 175.608 175.800 -0.200 0.000 1.067 90 F CA -1.161 56.743 58.000 -0.161 0.000 0.969 90 F CB 1.883 40.803 39.000 -0.134 0.000 1.332 90 F HN 0.719 nan 8.300 nan 0.000 0.490 91 A N 1.114 123.973 122.820 0.065 0.000 2.294 91 A HA 0.833 5.153 4.320 0.000 0.000 0.330 91 A C -1.750 175.817 177.584 -0.029 0.000 1.133 91 A CA -0.580 51.452 52.037 -0.009 0.000 0.836 91 A CB 1.308 20.312 19.000 0.007 0.000 1.190 91 A HN 0.739 nan 8.150 nan 0.000 0.492 92 L N 0.806 121.995 121.223 -0.055 0.000 2.438 92 L HA 0.602 4.942 4.340 0.000 0.000 0.270 92 L C -0.365 176.476 176.870 -0.049 0.000 0.972 92 L CA -0.239 54.555 54.840 -0.077 0.000 0.831 92 L CB 1.611 43.595 42.059 -0.125 0.000 1.273 92 L HN 0.839 nan 8.230 nan 0.000 0.405 96 Q N 1.395 121.193 119.800 -0.005 0.000 2.314 96 Q HA 0.144 4.484 4.340 0.000 0.000 0.258 96 Q C -0.708 175.300 176.000 0.013 0.000 0.954 96 Q CA -0.402 55.408 55.803 0.011 0.000 0.890 96 Q CB 1.351 30.099 28.738 0.016 0.000 1.210 96 Q HN 0.309 nan 8.270 nan 0.000 0.410 97 D N 1.746 122.158 120.400 0.019 0.000 2.425 97 D HA 0.160 4.800 4.640 0.000 0.000 0.247 97 D C -0.712 175.597 176.300 0.014 0.000 1.147 97 D CA 0.091 54.100 54.000 0.015 0.000 0.879 97 D CB 0.291 41.102 40.800 0.017 0.000 1.179 97 D HN 0.658 nan 8.370 nan 0.000 0.456 98 C N 1.897 121.204 119.300 0.012 0.000 3.167 98 C HA 0.358 4.818 4.460 0.000 0.000 0.348 98 C C -1.992 173.007 174.990 0.014 0.000 1.394 98 C CA -1.074 57.952 59.018 0.013 0.000 1.204 98 C CB 0.676 28.425 27.740 0.015 0.000 1.467 98 C HN 0.317 nan 8.230 nan 0.000 0.446 99 P HA -0.134 nan 4.420 nan 0.000 0.215 99 P C 1.535 178.849 177.300 0.024 0.000 1.163 99 P CA 2.138 65.248 63.100 0.018 0.000 0.894 99 P CB 0.032 31.742 31.700 0.018 0.000 0.791 100 K N -0.722 119.693 120.400 0.026 0.000 2.009 100 K HA -0.117 4.203 4.320 0.000 0.000 0.210 100 K C 2.174 178.793 176.600 0.031 0.000 1.049 100 K CA 1.680 57.987 56.287 0.033 0.000 0.929 100 K CB -0.768 31.752 32.500 0.033 0.000 0.714 100 K HN -0.028 nan 8.250 nan 0.000 0.440 101 A N 0.753 123.586 122.820 0.023 0.000 1.940 101 A HA -0.182 4.139 4.320 0.000 0.000 0.219 101 A C 2.037 179.636 177.584 0.025 0.000 1.176 101 A CA 1.625 53.675 52.037 0.021 0.000 0.631 101 A CB -0.410 18.598 19.000 0.012 0.000 0.814 101 A HN 0.213 nan 8.150 nan 0.000 0.446 102 R N -0.842 119.670 120.500 0.020 0.000 2.235 102 R HA 0.007 4.348 4.340 0.000 0.000 0.213 102 R C 2.257 178.575 176.300 0.030 0.000 1.059 102 R CA 1.135 57.245 56.100 0.015 0.000 0.997 102 R CB -0.222 30.082 30.300 0.007 0.000 0.884 102 R HN 0.612 nan 8.270 nan 0.000 0.462 103 R N 0.078 120.603 120.500 0.042 0.000 2.075 103 R HA -0.091 4.249 4.340 0.000 0.000 0.226 103 R C 1.882 178.232 176.300 0.084 0.000 1.114 103 R CA 1.535 57.670 56.100 0.059 0.000 0.972 103 R CB -0.047 30.289 30.300 0.059 0.000 0.869 103 R HN 0.239 nan 8.270 nan 0.000 0.437 104 E N -0.092 120.158 120.200 0.085 0.000 2.051 104 E HA -0.162 4.188 4.350 0.000 0.000 0.192 104 E C 1.865 178.541 176.600 0.126 0.000 0.991 104 E CA 1.537 58.012 56.400 0.125 0.000 0.799 104 E CB 0.103 29.867 29.700 0.106 0.000 0.748 104 E HN 0.182 nan 8.360 nan 0.000 0.449 105 V N 1.267 121.228 119.914 0.079 0.000 2.287 105 V HA -0.285 3.835 4.120 0.000 0.000 0.248 105 V C 2.426 178.572 176.094 0.086 0.000 1.053 105 V CA 2.359 64.691 62.300 0.054 0.000 1.027 105 V CB -0.597 31.222 31.823 -0.006 0.000 0.646 105 V HN 0.392 nan 8.190 nan 0.000 0.447 106 E N -0.182 120.065 120.200 0.078 0.000 2.058 106 E HA -0.229 4.122 4.350 0.000 0.000 0.194 106 E C 2.199 178.887 176.600 0.146 0.000 0.997 106 E CA 1.581 58.049 56.400 0.113 0.000 0.801 106 E CB -0.142 29.605 29.700 0.077 0.000 0.746 106 E HN 0.570 nan 8.360 nan 0.000 0.450 107 L N -0.602 120.690 121.223 0.116 0.000 2.072 107 L HA -0.136 4.204 4.340 0.000 0.000 0.205 107 L C 2.633 179.465 176.870 -0.064 0.000 1.079 107 L CA 1.414 56.318 54.840 0.105 0.000 0.752 107 L CB -0.566 41.613 42.059 0.200 0.000 0.906 107 L HN 0.333 nan 8.230 nan 0.000 0.436 108 H N -0.775 118.093 119.070 -0.338 0.000 2.353 108 H HA -0.262 4.294 4.556 0.000 0.000 0.300 108 H C 2.219 177.339 175.328 -0.345 0.000 1.090 108 H CA 1.562 57.116 56.048 -0.823 0.000 1.327 108 H CB -0.023 29.426 29.762 -0.521 0.000 1.383 108 H HN 0.424 nan 8.280 nan 0.000 0.508 109 W N 2.168 123.385 121.300 -0.138 0.000 2.315 109 W HA -0.262 4.398 4.660 0.000 0.000 0.323 109 W C 2.093 178.589 176.519 -0.039 0.000 1.233 109 W CA 1.625 58.903 57.345 -0.113 0.000 1.267 109 W CB -0.198 29.211 29.460 -0.086 0.000 1.160 109 W HN 0.255 nan 8.180 nan 0.000 0.474 110 R N 0.188 120.670 120.500 -0.030 0.000 2.083 110 R HA -0.164 4.176 4.340 0.000 0.000 0.237 110 R C 2.392 178.697 176.300 0.009 0.000 1.137 110 R CA 1.725 57.783 56.100 -0.069 0.000 0.951 110 R CB -1.220 29.115 30.300 0.059 0.000 0.851 110 R HN 0.210 nan 8.270 nan 0.000 0.434 111 A N 0.713 123.554 122.820 0.034 0.000 2.076 111 A HA -0.175 4.145 4.320 0.000 0.000 0.220 111 A C 2.165 179.814 177.584 0.109 0.000 1.160 111 A CA 1.649 53.810 52.037 0.207 0.000 0.653 111 A CB -0.496 18.592 19.000 0.146 0.000 0.801 111 A HN 0.316 nan 8.150 nan 0.000 0.455 112 S N -1.309 114.328 115.700 -0.105 0.000 2.440 112 S HA -0.168 4.303 4.470 0.000 0.000 0.238 112 S C 2.293 176.728 174.600 -0.275 0.000 1.010 112 S CA 1.874 59.951 58.200 -0.206 0.000 0.972 112 S CB -0.486 62.464 63.200 -0.418 0.000 0.774 112 S HN 0.862 nan 8.310 nan 0.000 0.501 113 Q N 0.084 119.715 119.800 -0.281 0.000 2.077 113 Q HA -0.116 4.224 4.340 0.000 0.000 0.206 113 Q C 1.908 177.652 176.000 -0.427 0.000 0.989 113 Q CA 1.630 57.233 55.803 -0.333 0.000 0.853 113 Q CB -1.855 26.728 28.738 -0.258 0.000 0.907 113 Q HN 0.773 nan 8.270 nan 0.000 0.418 114 C N 2.361 121.289 119.300 -0.620 0.000 2.638 114 C HA 0.264 4.724 4.460 0.000 0.000 0.410 114 C C -0.853 174.011 174.990 -0.210 0.000 1.404 114 C CA -0.906 57.814 59.018 -0.497 0.000 1.651 114 C CB 0.659 28.133 27.740 -0.444 0.000 2.495 114 C HN 0.584 nan 8.230 nan 0.000 0.606 115 P HA -0.092 nan 4.420 nan 0.000 0.239 115 P C 0.656 177.814 177.300 -0.237 0.000 1.184 115 P CA 1.395 64.375 63.100 -0.200 0.000 0.760 115 P CB -0.230 31.332 31.700 -0.230 0.000 0.884 116 H N -0.815 118.223 119.070 -0.052 0.000 2.529 116 H HA 0.345 4.901 4.556 0.000 0.000 0.277 116 H C 0.543 175.869 175.328 -0.004 0.000 1.004 116 H CA -0.106 55.925 56.048 -0.028 0.000 1.167 116 H CB 0.380 30.126 29.762 -0.026 0.000 1.445 116 H HN 0.215 nan 8.280 nan 0.000 0.554 117 I N 0.658 121.288 120.570 0.100 0.000 2.465 117 I HA 0.056 4.226 4.170 0.000 0.000 0.291 117 I C 0.049 176.242 176.117 0.127 0.000 1.014 117 I CA -0.713 60.675 61.300 0.148 0.000 1.093 117 I CB 3.016 41.144 38.000 0.213 0.000 1.267 117 I HN -0.231 nan 8.210 nan 0.000 0.431 118 V N 7.480 127.499 119.914 0.174 0.000 2.681 118 V HA -0.050 4.070 4.120 0.000 0.000 0.306 118 V C 0.755 176.967 176.094 0.196 0.000 1.077 118 V CA 0.486 62.892 62.300 0.177 0.000 1.224 118 V CB 0.313 32.263 31.823 0.212 0.000 0.879 118 V HN 0.696 nan 8.190 nan 0.000 0.494 119 R N 5.566 126.120 120.500 0.090 0.000 2.491 119 R HA 0.338 4.678 4.340 0.000 0.000 0.283 119 R C -0.309 176.014 176.300 0.039 0.000 1.072 119 R CA -0.336 55.789 56.100 0.043 0.000 1.048 119 R CB 0.454 30.777 30.300 0.038 0.000 0.983 119 R HN 0.739 nan 8.270 nan 0.000 0.450 120 I N 5.308 125.875 120.570 -0.005 0.000 2.307 120 I HA 0.034 4.204 4.170 0.000 0.000 0.289 120 I C 1.061 177.257 176.117 0.132 0.000 1.021 120 I CA -0.350 60.953 61.300 0.005 0.000 1.224 120 I CB 1.811 39.823 38.000 0.021 0.000 1.376 120 I HN 0.586 nan 8.210 nan 0.000 0.470 121 V N 5.209 125.176 119.914 0.088 0.000 2.407 121 V HA -0.010 4.111 4.120 0.000 0.000 0.245 121 V C 0.386 176.482 176.094 0.003 0.000 1.041 121 V CA 1.517 63.867 62.300 0.083 0.000 1.040 121 V CB -0.342 31.504 31.823 0.038 0.000 0.671 121 V HN 0.736 nan 8.190 nan 0.000 0.455 122 D N -2.227 118.122 120.400 -0.085 0.000 2.648 122 D HA 0.457 5.098 4.640 0.000 0.000 0.244 122 D C -1.511 174.622 176.300 -0.279 0.000 1.244 122 D CA -0.129 53.730 54.000 -0.236 0.000 0.772 122 D CB 3.071 43.691 40.800 -0.299 0.000 1.379 122 D HN -0.108 nan 8.370 nan 0.000 0.428 123 V N 1.690 121.360 119.914 -0.406 0.000 2.588 123 V HA 0.448 4.568 4.120 0.000 0.000 0.304 123 V C -1.155 174.701 176.094 -0.397 0.000 1.042 123 V CA -0.655 61.469 62.300 -0.292 0.000 0.877 123 V CB 1.531 33.203 31.823 -0.251 0.000 0.996 123 V HN 0.441 nan 8.190 nan 0.000 0.425 124 Y N 1.736 121.989 120.300 -0.079 0.000 2.393 124 Y HA 0.480 5.030 4.550 0.000 0.000 0.341 124 Y C 0.362 176.238 175.900 -0.042 0.000 0.988 124 Y CA -0.523 57.546 58.100 -0.051 0.000 1.078 124 Y CB 2.012 40.455 38.460 -0.029 0.000 1.203 124 Y HN 0.628 nan 8.280 nan 0.000 0.453 125 E N 3.838 124.116 120.200 0.129 0.000 2.063 125 E HA 0.311 4.661 4.350 0.000 0.000 0.265 125 E C -1.284 175.374 176.600 0.096 0.000 0.919 125 E CA -0.151 56.294 56.400 0.074 0.000 0.756 125 E CB 0.284 30.001 29.700 0.029 0.000 1.120 125 E HN 0.798 nan 8.360 nan 0.000 0.414 126 N N 2.827 121.581 118.700 0.090 0.000 2.469 126 N HA 0.401 5.141 4.740 0.000 0.000 0.286 126 N C -1.568 173.986 175.510 0.074 0.000 1.275 126 N CA -0.882 52.213 53.050 0.075 0.000 0.790 126 N CB 1.232 39.756 38.487 0.062 0.000 1.446 126 N HN 0.224 nan 8.380 nan 0.000 0.501 127 L N 1.890 123.151 121.223 0.064 0.000 2.282 127 L HA 0.390 4.730 4.340 0.000 0.000 0.288 127 L C -1.434 175.489 176.870 0.089 0.000 1.033 127 L CA -0.422 54.454 54.840 0.060 0.000 0.807 127 L CB 0.197 42.269 42.059 0.022 0.000 1.209 127 L HN 0.512 nan 8.230 nan 0.000 0.423 128 Y N 4.704 125.002 120.300 -0.003 0.000 2.329 128 Y HA 0.550 5.100 4.550 0.000 0.000 0.328 128 Y C 0.529 176.428 175.900 -0.002 0.000 0.992 128 Y CA -0.462 57.635 58.100 -0.005 0.000 1.151 128 Y CB 1.411 39.868 38.460 -0.005 0.000 1.150 128 Y HN 0.814 nan 8.280 nan 0.000 0.450 129 A N 4.000 126.432 122.820 -0.647 0.000 2.846 129 A HA -0.021 4.299 4.320 0.000 0.000 0.287 129 A C 1.681 179.183 177.584 -0.136 0.000 1.469 129 A CA 1.424 53.213 52.037 -0.413 0.000 0.757 129 A CB -2.220 16.547 19.000 -0.388 0.000 1.033 129 A HN 2.546 nan 8.150 nan 0.000 0.516 130 G N -3.437 105.305 108.800 -0.097 0.000 2.189 130 G HA2 0.194 4.154 3.960 0.000 0.000 0.267 130 G HA3 0.194 4.154 3.960 0.000 0.000 0.267 130 G C 0.552 175.453 174.900 0.002 0.000 0.975 130 G CA 1.878 46.955 45.100 -0.038 0.000 0.644 130 G HN 2.631 nan 8.290 nan 0.000 0.537 131 R N -0.337 120.182 120.500 0.032 0.000 2.532 131 R HA 0.922 5.262 4.340 0.000 0.000 0.295 131 R C 0.180 176.524 176.300 0.074 0.000 0.968 131 R CA 0.887 57.024 56.100 0.061 0.000 0.916 131 R CB 0.319 30.674 30.300 0.091 0.000 1.124 131 R HN 1.612 nan 8.270 nan 0.000 0.463 132 K N 0.446 120.878 120.400 0.053 0.000 2.298 132 K HA 0.612 4.933 4.320 0.000 0.000 0.280 132 K C 0.394 177.026 176.600 0.055 0.000 1.032 132 K CA 0.142 56.458 56.287 0.049 0.000 0.958 132 K CB -0.344 32.175 32.500 0.032 0.000 0.978 132 K HN 1.849 nan 8.250 nan 0.000 0.472 133 C N -0.292 119.042 119.300 0.057 0.000 3.173 133 C HA 0.838 5.298 4.460 0.000 0.000 0.310 133 C C -1.424 173.586 174.990 0.034 0.000 1.306 133 C CA -1.388 57.654 59.018 0.041 0.000 1.426 133 C CB 0.432 28.198 27.740 0.042 0.000 1.800 133 C HN 0.644 nan 8.230 nan 0.000 0.470 134 L N 2.178 123.411 121.223 0.018 0.000 2.287 134 L HA 0.655 4.995 4.340 0.000 0.000 0.287 134 L C -0.258 176.620 176.870 0.013 0.000 1.022 134 L CA -0.644 54.205 54.840 0.015 0.000 0.814 134 L CB 1.222 43.281 42.059 0.000 0.000 1.217 134 L HN 0.733 nan 8.230 nan 0.000 0.420 135 L N 5.500 126.748 121.223 0.042 0.000 2.294 135 L HA 0.517 4.857 4.340 0.000 0.000 0.283 135 L C -0.254 176.636 176.870 0.033 0.000 1.015 135 L CA -0.291 54.572 54.840 0.038 0.000 0.831 135 L CB 1.385 43.489 42.059 0.075 0.000 1.217 135 L HN 0.416 nan 8.230 nan 0.000 0.420 136 I N 4.126 124.688 120.570 -0.013 0.000 2.297 136 I HA 0.266 4.436 4.170 0.000 0.000 0.291 136 I C 0.337 176.419 176.117 -0.059 0.000 1.033 136 I CA -0.458 60.815 61.300 -0.045 0.000 1.253 136 I CB 1.428 39.406 38.000 -0.037 0.000 1.396 136 I HN 0.300 nan 8.210 nan 0.000 0.476 140 C N 2.564 121.772 119.300 -0.152 0.000 2.536 140 C HA 0.552 5.012 4.460 0.000 0.000 0.396 140 C C -0.275 174.677 174.990 -0.063 0.000 1.279 140 C CA -0.253 58.698 59.018 -0.113 0.000 2.148 140 C CB -0.698 26.931 27.740 -0.185 0.000 2.584 140 C HN 0.538 nan 8.230 nan 0.000 0.579 141 L N 6.158 127.366 121.223 -0.025 0.000 2.353 141 L HA 0.363 4.703 4.340 0.000 0.000 0.270 141 L C -0.105 176.772 176.870 0.013 0.000 1.003 141 L CA -0.014 54.827 54.840 0.002 0.000 0.862 141 L CB 1.091 43.158 42.059 0.014 0.000 1.221 141 L HN 0.618 nan 8.230 nan 0.000 0.430 142 D N 1.933 122.341 120.400 0.014 0.000 2.363 142 D HA 0.066 4.706 4.640 0.000 0.000 0.214 142 D C 1.744 178.069 176.300 0.041 0.000 1.093 142 D CA 0.242 54.253 54.000 0.019 0.000 0.837 142 D CB 1.007 41.808 40.800 0.001 0.000 0.948 142 D HN 0.679 nan 8.370 nan 0.000 0.507 143 G N 0.142 108.993 108.800 0.084 0.000 2.848 143 G HA2 0.346 4.306 3.960 0.000 0.000 0.208 143 G HA3 0.346 4.306 3.960 0.000 0.000 0.208 143 G C 0.929 175.915 174.900 0.143 0.000 1.152 143 G CA 0.351 45.515 45.100 0.107 0.000 0.789 143 G HN 0.473 nan 8.290 nan 0.000 0.531 144 G N 0.049 108.921 108.800 0.121 0.000 2.707 144 G HA2 -0.041 3.919 3.960 0.000 0.000 0.686 144 G HA3 -0.041 3.919 3.960 0.000 0.000 0.686 144 G C -0.243 174.734 174.900 0.129 0.000 1.315 144 G CA -0.267 44.899 45.100 0.110 0.000 0.832 144 G HN 0.803 nan 8.290 nan 0.000 0.573 145 E N 0.583 120.824 120.200 0.069 0.000 2.277 145 E HA 0.579 4.929 4.350 0.000 0.000 0.274 145 E C 1.552 178.148 176.600 -0.006 0.000 1.022 145 E CA -0.504 55.892 56.400 -0.007 0.000 0.853 145 E CB 1.806 31.492 29.700 -0.024 0.000 1.086 145 E HN 0.933 nan 8.360 nan 0.000 0.397 146 L N 2.488 123.604 121.223 -0.178 0.000 2.114 146 L HA -0.353 3.987 4.340 0.000 0.000 0.245 146 L C 1.963 178.788 176.870 -0.076 0.000 1.114 146 L CA 2.204 56.906 54.840 -0.230 0.000 0.843 146 L CB -0.934 40.766 42.059 -0.600 0.000 0.945 146 L HN 0.894 nan 8.230 nan 0.000 0.446 147 F N -1.093 118.868 119.950 0.018 0.000 2.202 147 F HA -0.264 4.263 4.527 0.000 0.000 0.301 147 F C 2.468 178.255 175.800 -0.020 0.000 1.082 147 F CA 0.912 58.904 58.000 -0.014 0.000 1.313 147 F CB -0.471 38.524 39.000 -0.008 0.000 1.024 147 F HN 0.209 nan 8.300 nan 0.000 0.495 148 S N 0.051 115.850 115.700 0.164 0.000 2.353 148 S HA -0.264 4.206 4.470 0.000 0.000 0.222 148 S C 1.908 176.546 174.600 0.063 0.000 1.035 148 S CA 1.419 59.676 58.200 0.096 0.000 1.025 148 S CB -0.405 62.841 63.200 0.076 0.000 0.902 148 S HN 0.194 nan 8.310 nan 0.000 0.440 149 R N 1.617 122.166 120.500 0.082 0.000 2.112 149 R HA -0.101 4.239 4.340 0.000 0.000 0.242 149 R C 1.986 178.265 176.300 -0.035 0.000 1.137 149 R CA 1.651 57.765 56.100 0.022 0.000 0.944 149 R CB -0.951 29.386 30.300 0.062 0.000 0.857 149 R HN 0.336 nan 8.270 nan 0.000 0.435 150 I N 0.745 121.296 120.570 -0.031 0.000 2.163 150 I HA -0.279 3.891 4.170 0.000 0.000 0.243 150 I C 2.436 178.457 176.117 -0.160 0.000 1.085 150 I CA 1.824 62.998 61.300 -0.210 0.000 1.347 150 I CB -1.379 36.470 38.000 -0.252 0.000 1.044 150 I HN 0.455 nan 8.210 nan 0.000 0.408 151 Q N 1.513 121.279 119.800 -0.057 0.000 1.967 151 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 151 Q C 2.134 178.112 176.000 -0.037 0.000 0.985 151 Q CA 2.807 58.584 55.803 -0.044 0.000 0.839 151 Q CB -0.477 28.260 28.738 -0.003 0.000 0.906 151 Q HN 0.532 nan 8.270 nan 0.000 0.423 152 D N 0.940 121.327 120.400 -0.020 0.000 2.218 152 D HA -0.260 4.380 4.640 0.000 0.000 0.194 152 D C 1.221 177.503 176.300 -0.029 0.000 1.007 152 D CA 1.552 55.541 54.000 -0.019 0.000 0.879 152 D CB -0.812 39.978 40.800 -0.017 0.000 0.918 152 D HN 0.507 nan 8.370 nan 0.000 0.449 153 R N -0.720 119.753 120.500 -0.045 0.000 2.758 153 R HA 0.300 4.640 4.340 0.000 0.000 0.263 153 R C 0.996 177.279 176.300 -0.029 0.000 1.010 153 R CA 1.024 57.099 56.100 -0.042 0.000 1.114 153 R CB 0.334 30.599 30.300 -0.059 0.000 0.985 153 R HN 0.270 nan 8.270 nan 0.000 0.439 154 G N 2.150 110.940 108.800 -0.017 0.000 4.247 154 G HA2 -0.018 3.942 3.960 0.000 0.000 0.231 154 G HA3 -0.018 3.942 3.960 0.000 0.000 0.231 154 G C -0.769 174.127 174.900 -0.006 0.000 1.079 154 G CA -0.330 44.764 45.100 -0.011 0.000 0.850 154 G HN 0.685 nan 8.290 nan 0.000 0.435 155 D N 1.909 122.308 120.400 -0.002 0.000 2.982 155 D HA 0.288 4.928 4.640 0.000 0.000 0.238 155 D C 1.200 177.508 176.300 0.013 0.000 1.168 155 D CA 0.169 54.170 54.000 0.003 0.000 0.947 155 D CB 0.498 41.299 40.800 0.002 0.000 1.147 155 D HN 0.221 nan 8.370 nan 0.000 0.450 156 Q N 0.433 120.239 119.800 0.009 0.000 1.802 156 Q HA -0.283 4.057 4.340 0.000 0.000 0.387 156 Q C 0.149 176.170 176.000 0.036 0.000 0.822 156 Q CA 1.824 57.632 55.803 0.009 0.000 0.840 156 Q CB -1.351 27.386 28.738 -0.001 0.000 3.553 156 Q HN 0.540 nan 8.270 nan 0.000 0.735 157 A N 0.642 123.477 122.820 0.024 0.000 2.561 157 A HA 0.312 4.632 4.320 0.000 0.000 0.251 157 A C -0.498 177.148 177.584 0.102 0.000 1.062 157 A CA 0.572 52.626 52.037 0.028 0.000 0.761 157 A CB -0.638 18.355 19.000 -0.012 0.000 0.986 157 A HN 0.460 nan 8.150 nan 0.000 0.510 158 F N 4.344 124.272 119.950 -0.037 0.000 2.375 158 F HA 0.536 5.063 4.527 0.000 0.000 0.361 158 F C 0.519 176.304 175.800 -0.024 0.000 1.117 158 F CA -0.370 57.615 58.000 -0.024 0.000 1.037 158 F CB 1.237 40.227 39.000 -0.017 0.000 1.192 158 F HN 0.631 nan 8.300 nan 0.000 0.452 159 T N 1.026 115.121 114.554 -0.765 0.000 2.940 159 T HA 0.280 4.630 4.350 0.000 0.000 0.288 159 T C 0.902 175.263 174.700 -0.565 0.000 1.033 159 T CA -0.688 61.096 62.100 -0.527 0.000 1.033 159 T CB 1.637 70.345 68.868 -0.266 0.000 1.079 159 T HN 0.728 nan 8.240 nan 0.000 0.496 160 E N -0.119 119.898 120.200 -0.306 0.000 2.273 160 E HA -0.200 4.150 4.350 0.000 0.000 0.198 160 E C 2.002 178.494 176.600 -0.180 0.000 1.002 160 E CA 0.741 57.063 56.400 -0.130 0.000 0.828 160 E CB 0.080 29.790 29.700 0.016 0.000 0.747 160 E HN 0.444 nan 8.360 nan 0.000 0.491 161 R N 0.076 120.426 120.500 -0.251 0.000 2.093 161 R HA -0.078 4.262 4.340 0.000 0.000 0.224 161 R C 1.853 177.993 176.300 -0.268 0.000 1.101 161 R CA 1.325 57.258 56.100 -0.279 0.000 0.979 161 R CB 0.049 30.227 30.300 -0.203 0.000 0.877 161 R HN 0.334 nan 8.270 nan 0.000 0.441 162 E N -0.020 120.036 120.200 -0.240 0.000 2.299 162 E HA 0.019 4.369 4.350 0.000 0.000 0.193 162 E C 1.835 178.411 176.600 -0.041 0.000 0.998 162 E CA 0.620 56.954 56.400 -0.111 0.000 0.851 162 E CB 0.016 29.712 29.700 -0.007 0.000 0.795 162 E HN 0.210 nan 8.360 nan 0.000 0.492 163 A N 1.714 124.462 122.820 -0.122 0.000 1.858 163 A HA -0.224 4.096 4.320 0.000 0.000 0.216 163 A C 2.360 179.971 177.584 0.044 0.000 1.190 163 A CA 1.878 53.981 52.037 0.110 0.000 0.617 163 A CB -0.758 18.338 19.000 0.161 0.000 0.827 163 A HN 0.261 nan 8.150 nan 0.000 0.443 164 S N -0.474 115.010 115.700 -0.360 0.000 2.368 164 S HA -0.214 4.256 4.470 0.000 0.000 0.225 164 S C 1.853 176.256 174.600 -0.328 0.000 1.030 164 S CA 1.757 59.485 58.200 -0.788 0.000 0.999 164 S CB -0.409 61.889 63.200 -1.503 0.000 0.844 164 S HN 0.622 nan 8.310 nan 0.000 0.459 165 E N 0.455 120.520 120.200 -0.225 0.000 2.085 165 E HA -0.028 4.322 4.350 0.000 0.000 0.194 165 E C 0.809 177.396 176.600 -0.022 0.000 0.994 165 E CA 0.956 57.291 56.400 -0.109 0.000 0.801 165 E CB -0.167 29.494 29.700 -0.065 0.000 0.743 165 E HN 0.579 nan 8.360 nan 0.000 0.453 169 S N 1.257 116.903 115.700 -0.091 0.000 2.368 169 S HA -0.090 4.380 4.470 0.000 0.000 0.224 169 S C 1.917 176.274 174.600 -0.404 0.000 1.029 169 S CA 1.285 59.294 58.200 -0.317 0.000 0.988 169 S CB -0.412 62.674 63.200 -0.189 0.000 0.838 169 S HN 0.365 nan 8.310 nan 0.000 0.462 170 I N 2.285 122.743 120.570 -0.187 0.000 2.286 170 I HA -0.050 4.121 4.170 0.000 0.000 0.248 170 I C 2.938 178.968 176.117 -0.145 0.000 1.115 170 I CA 1.125 62.323 61.300 -0.171 0.000 1.392 170 I CB -1.072 36.856 38.000 -0.120 0.000 1.065 170 I HN 0.506 nan 8.210 nan 0.000 0.418 171 G N 0.519 109.299 108.800 -0.033 0.000 2.442 171 G HA2 -0.233 3.727 3.960 0.000 0.000 0.219 171 G HA3 -0.233 3.727 3.960 0.000 0.000 0.219 171 G C 1.509 176.408 174.900 -0.002 0.000 1.141 171 G CA 0.631 45.760 45.100 0.048 0.000 0.763 171 G HN 0.446 nan 8.290 nan 0.000 0.554 172 E N 0.552 120.707 120.200 -0.075 0.000 2.150 172 E HA -0.034 4.316 4.350 0.000 0.000 0.193 172 E C 2.903 179.508 176.600 0.009 0.000 0.985 172 E CA 0.691 57.065 56.400 -0.043 0.000 0.814 172 E CB -0.149 29.484 29.700 -0.112 0.000 0.752 172 E HN 0.447 nan 8.360 nan 0.000 0.466 173 A N 1.529 124.314 122.820 -0.058 0.000 1.898 173 A HA -0.139 4.181 4.320 0.000 0.000 0.216 173 A C 2.130 179.718 177.584 0.005 0.000 1.181 173 A CA 0.896 52.954 52.037 0.036 0.000 0.620 173 A CB -0.273 18.725 19.000 -0.005 0.000 0.819 173 A HN 0.083 nan 8.150 nan 0.000 0.442 174 I N 0.208 120.709 120.570 -0.116 0.000 2.315 174 I HA -0.231 3.939 4.170 0.000 0.000 0.248 174 I C 2.572 178.537 176.117 -0.252 0.000 1.117 174 I CA 1.771 62.910 61.300 -0.268 0.000 1.404 174 I CB -1.521 36.266 38.000 -0.356 0.000 1.071 174 I HN 0.600 nan 8.210 nan 0.000 0.419 175 Q N 0.078 119.841 119.800 -0.061 0.000 2.170 175 Q HA -0.263 4.077 4.340 0.000 0.000 0.203 175 Q C 2.379 178.426 176.000 0.079 0.000 0.976 175 Q CA 1.572 57.394 55.803 0.032 0.000 0.858 175 Q CB -0.250 28.548 28.738 0.099 0.000 0.907 175 Q HN 0.516 nan 8.270 nan 0.000 0.433 176 Y N 0.525 120.831 120.300 0.010 0.000 2.263 176 Y HA -0.100 4.450 4.550 0.000 0.000 0.292 176 Y C 1.682 177.621 175.900 0.065 0.000 1.130 176 Y CA 1.114 59.240 58.100 0.044 0.000 1.179 176 Y CB -0.031 38.459 38.460 0.050 0.000 0.998 176 Y HN 0.079 nan 8.280 nan 0.000 0.532 177 L N -0.844 120.359 121.223 -0.033 0.000 1.994 177 L HA -0.278 4.062 4.340 0.000 0.000 0.208 177 L C 2.399 179.288 176.870 0.032 0.000 1.071 177 L CA 2.000 56.833 54.840 -0.013 0.000 0.745 177 L CB -1.018 41.087 42.059 0.078 0.000 0.892 177 L HN 0.344 nan 8.230 nan 0.000 0.431 178 H N -0.472 118.578 119.070 -0.033 0.000 2.422 178 H HA -0.135 4.421 4.556 0.000 0.000 0.298 178 H C 2.483 177.774 175.328 -0.062 0.000 1.098 178 H CA 1.173 57.203 56.048 -0.029 0.000 1.315 178 H CB 0.109 29.871 29.762 -0.001 0.000 1.382 178 H HN 0.435 nan 8.280 nan 0.000 0.523 179 S N 1.258 116.968 115.700 0.017 0.000 2.474 179 S HA -0.090 4.380 4.470 0.000 0.000 0.235 179 S C 1.597 176.127 174.600 -0.117 0.000 0.997 179 S CA 0.970 59.142 58.200 -0.047 0.000 0.949 179 S CB -0.478 62.687 63.200 -0.059 0.000 0.766 179 S HN 0.587 nan 8.310 nan 0.000 0.517 180 I N -2.123 118.336 120.570 -0.185 0.000 3.654 180 I HA 0.403 4.573 4.170 0.000 0.000 0.337 180 I C -0.688 175.394 176.117 -0.058 0.000 1.568 180 I CA -0.726 60.480 61.300 -0.158 0.000 1.115 180 I CB -0.543 37.290 38.000 -0.278 0.000 1.300 180 I HN -0.106 nan 8.210 nan 0.000 0.471 181 N N 2.376 121.063 118.700 -0.020 0.000 2.716 181 N HA -0.171 4.570 4.740 0.000 0.000 0.250 181 N C -0.475 175.059 175.510 0.041 0.000 1.033 181 N CA 1.021 54.075 53.050 0.007 0.000 0.727 181 N CB -1.176 37.307 38.487 -0.007 0.000 0.950 181 N HN 0.626 nan 8.380 nan 0.000 0.541 182 I N -0.076 120.549 120.570 0.092 0.000 2.509 182 I HA 0.549 4.719 4.170 0.000 0.000 0.293 182 I C 0.275 176.518 176.117 0.210 0.000 1.020 182 I CA -0.894 60.489 61.300 0.140 0.000 1.088 182 I CB 2.029 40.142 38.000 0.187 0.000 1.267 182 I HN 0.100 nan 8.210 nan 0.000 0.430 183 A N 4.385 127.296 122.820 0.153 0.000 2.287 183 A HA 0.306 4.626 4.320 0.000 0.000 0.317 183 A C 0.635 178.283 177.584 0.107 0.000 1.220 183 A CA -0.446 51.694 52.037 0.173 0.000 0.835 183 A CB 0.310 19.356 19.000 0.077 0.000 1.180 183 A HN 0.930 nan 8.150 nan 0.000 0.500 184 H N 2.681 121.747 119.070 -0.007 0.000 2.321 184 H HA -0.100 4.456 4.556 0.000 0.000 0.300 184 H C 0.670 175.962 175.328 -0.059 0.000 1.087 184 H CA 2.207 58.151 56.048 -0.174 0.000 1.319 184 H CB 0.097 29.691 29.762 -0.281 0.000 1.379 184 H HN 0.919 nan 8.280 nan 0.000 0.501 185 R N -0.467 120.092 120.500 0.098 0.000 3.977 185 R HA -0.207 4.133 4.340 0.000 0.000 0.428 185 R C -0.416 175.951 176.300 0.111 0.000 1.079 185 R CA 1.259 57.396 56.100 0.061 0.000 1.269 185 R CB -1.702 28.596 30.300 -0.003 0.000 1.856 185 R HN 0.377 nan 8.270 nan 0.000 0.551 186 D N 0.142 120.713 120.400 0.285 0.000 2.992 186 D HA 0.170 4.811 4.640 0.000 0.000 0.372 186 D C -0.883 175.635 176.300 0.363 0.000 1.374 186 D CA -0.153 54.045 54.000 0.329 0.000 0.769 186 D CB 0.840 41.883 40.800 0.404 0.000 1.215 186 D HN -0.019 nan 8.370 nan 0.000 0.473 187 V N 3.274 123.318 119.914 0.217 0.000 2.352 187 V HA 0.224 4.344 4.120 0.000 0.000 0.253 187 V C 0.496 176.597 176.094 0.012 0.000 1.083 187 V CA 0.046 62.325 62.300 -0.035 0.000 0.993 187 V CB -0.097 31.652 31.823 -0.123 0.000 1.111 187 V HN 0.204 nan 8.190 nan 0.000 0.490 188 K N 4.362 124.770 120.400 0.012 0.000 2.350 188 K HA 0.653 4.973 4.320 0.000 0.000 0.241 188 K C -2.579 174.010 176.600 -0.019 0.000 0.994 188 K CA -2.028 54.283 56.287 0.041 0.000 0.839 188 K CB 1.879 34.430 32.500 0.085 0.000 1.244 188 K HN -0.034 nan 8.250 nan 0.000 0.443 189 P HA -0.194 nan 4.420 nan 0.000 0.214 189 P C 0.389 177.620 177.300 -0.115 0.000 1.163 189 P CA 1.543 64.578 63.100 -0.109 0.000 0.889 189 P CB 0.101 31.828 31.700 0.045 0.000 0.790 190 E N -1.146 119.044 120.200 -0.017 0.000 2.331 190 E HA -0.147 4.203 4.350 0.000 0.000 0.199 190 E C 1.160 177.742 176.600 -0.030 0.000 1.008 190 E CA 0.836 57.232 56.400 -0.007 0.000 0.843 190 E CB -0.911 28.811 29.700 0.038 0.000 0.761 190 E HN 0.257 nan 8.360 nan 0.000 0.507 191 N N -0.194 118.476 118.700 -0.050 0.000 2.270 191 N HA 0.091 4.832 4.740 0.000 0.000 0.198 191 N C -0.634 174.806 175.510 -0.117 0.000 1.117 191 N CA 0.177 53.191 53.050 -0.059 0.000 0.845 191 N CB 0.431 38.890 38.487 -0.047 0.000 0.980 191 N HN 0.151 nan 8.380 nan 0.000 0.486 192 L N 1.669 122.796 121.223 -0.159 0.000 2.313 192 L HA 0.433 4.773 4.340 0.000 0.000 0.273 192 L C -0.474 176.253 176.870 -0.238 0.000 1.028 192 L CA -0.298 54.410 54.840 -0.220 0.000 0.871 192 L CB 0.958 42.846 42.059 -0.286 0.000 1.242 192 L HN -0.228 nan 8.230 nan 0.000 0.434 193 L N 2.087 123.201 121.223 -0.182 0.000 2.331 193 L HA 0.479 4.819 4.340 0.000 0.000 0.275 193 L C -0.613 176.145 176.870 -0.186 0.000 1.022 193 L CA -0.916 53.841 54.840 -0.139 0.000 0.812 193 L CB 1.477 43.512 42.059 -0.040 0.000 1.257 193 L HN 0.302 nan 8.230 nan 0.000 0.435 194 Y N 0.267 120.555 120.300 -0.022 0.000 2.309 194 Y HA 0.033 4.583 4.550 0.000 0.000 0.327 194 Y C 1.787 177.677 175.900 -0.016 0.000 1.172 194 Y CA -0.122 57.969 58.100 -0.015 0.000 1.280 194 Y CB 1.463 39.912 38.460 -0.018 0.000 1.234 194 Y HN 0.718 nan 8.280 nan 0.000 0.512 195 T N -1.715 112.947 114.554 0.180 0.000 2.746 195 T HA -0.043 4.307 4.350 0.000 0.000 0.267 195 T C 0.659 175.393 174.700 0.058 0.000 1.039 195 T CA 1.303 63.449 62.100 0.077 0.000 1.142 195 T CB -0.285 68.612 68.868 0.048 0.000 0.866 195 T HN 0.571 nan 8.240 nan 0.000 0.444 196 S N -0.766 114.977 115.700 0.072 0.000 2.790 196 S HA 0.724 5.194 4.470 0.000 0.000 0.292 196 S C 0.464 175.057 174.600 -0.011 0.000 1.197 196 S CA -0.271 57.941 58.200 0.020 0.000 0.851 196 S CB 1.293 64.490 63.200 -0.004 0.000 1.217 196 S HN 0.414 nan 8.310 nan 0.000 0.526 197 K N -0.083 120.292 120.400 -0.041 0.000 2.358 197 K HA 0.356 4.676 4.320 0.000 0.000 0.197 197 K C 0.783 177.320 176.600 -0.105 0.000 1.025 197 K CA -0.068 56.166 56.287 -0.088 0.000 1.104 197 K CB -0.355 32.110 32.500 -0.058 0.000 0.855 197 K HN 0.720 nan 8.250 nan 0.000 0.531 198 R N -0.306 120.147 120.500 -0.077 0.000 2.596 198 R HA 0.365 4.705 4.340 0.000 0.000 0.267 198 R C -2.134 174.118 176.300 -0.081 0.000 1.026 198 R CA -1.624 54.434 56.100 -0.071 0.000 1.087 198 R CB 0.135 30.410 30.300 -0.043 0.000 1.132 198 R HN -0.191 nan 8.270 nan 0.000 0.531 199 P HA -0.300 nan 4.420 nan 0.000 0.224 199 P C 0.601 177.877 177.300 -0.041 0.000 1.153 199 P CA 2.024 65.091 63.100 -0.055 0.000 0.947 199 P CB -0.149 31.530 31.700 -0.035 0.000 0.790 200 N N -0.697 117.988 118.700 -0.026 0.000 2.551 200 N HA 0.045 4.785 4.740 0.000 0.000 0.199 200 N C 0.118 175.633 175.510 0.009 0.000 1.277 200 N CA 0.211 53.256 53.050 -0.007 0.000 0.870 200 N CB -0.620 37.862 38.487 -0.008 0.000 1.028 200 N HN 0.045 nan 8.380 nan 0.000 0.452 201 A N 1.149 123.970 122.820 0.001 0.000 2.445 201 A HA 0.373 4.693 4.320 0.000 0.000 0.242 201 A C 0.344 178.034 177.584 0.176 0.000 1.075 201 A CA -0.624 51.453 52.037 0.065 0.000 0.777 201 A CB 0.153 19.169 19.000 0.027 0.000 1.013 201 A HN 0.568 nan 8.150 nan 0.000 0.493 202 I N 2.423 123.100 120.570 0.177 0.000 2.404 202 I HA 0.515 4.685 4.170 0.000 0.000 0.293 202 I C -1.000 175.210 176.117 0.155 0.000 0.992 202 I CA -1.042 60.357 61.300 0.165 0.000 1.149 202 I CB 1.194 39.191 38.000 -0.005 0.000 1.315 202 I HN 0.544 nan 8.210 nan 0.000 0.446 203 L N 7.798 129.073 121.223 0.088 0.000 2.416 203 L HA 0.375 4.715 4.340 0.000 0.000 0.272 203 L C -0.399 176.463 176.870 -0.014 0.000 1.161 203 L CA 0.458 55.170 54.840 -0.212 0.000 0.845 203 L CB 0.356 42.217 42.059 -0.330 0.000 1.119 203 L HN 0.627 nan 8.230 nan 0.000 0.464 204 K N 4.145 124.493 120.400 -0.087 0.000 2.427 204 K HA 0.405 4.725 4.320 0.000 0.000 0.252 204 K C -1.409 175.163 176.600 -0.046 0.000 0.931 204 K CA -1.145 55.137 56.287 -0.008 0.000 0.793 204 K CB 2.418 34.924 32.500 0.010 0.000 1.211 204 K HN 0.278 nan 8.250 nan 0.000 0.426 205 L N 2.449 123.658 121.223 -0.024 0.000 2.349 205 L HA 0.295 4.635 4.340 0.000 0.000 0.275 205 L C 0.154 177.034 176.870 0.017 0.000 1.115 205 L CA 0.730 55.511 54.840 -0.098 0.000 0.820 205 L CB 0.973 42.923 42.059 -0.181 0.000 1.135 205 L HN 0.876 nan 8.230 nan 0.000 0.445 206 T N 0.051 114.604 114.554 -0.001 0.000 2.858 206 T HA 0.481 4.831 4.350 0.000 0.000 0.285 206 T C -0.616 174.172 174.700 0.147 0.000 1.052 206 T CA -0.812 61.351 62.100 0.105 0.000 1.009 206 T CB 1.191 70.105 68.868 0.077 0.000 1.241 206 T HN 0.631 nan 8.240 nan 0.000 0.542 207 D N -0.228 120.270 120.400 0.164 0.000 4.543 207 D HA -0.161 4.480 4.640 0.000 0.000 0.236 207 D C -0.870 175.423 176.300 -0.012 0.000 1.047 207 D CA 0.353 54.416 54.000 0.105 0.000 1.254 207 D CB -0.682 40.132 40.800 0.024 0.000 0.762 207 D HN 0.565 nan 8.370 nan 0.000 0.381 208 F N 1.072 120.919 119.950 -0.172 0.000 2.668 208 F HA 0.314 4.841 4.527 0.000 0.000 0.297 208 F C 2.213 177.889 175.800 -0.206 0.000 1.124 208 F CA 0.216 58.075 58.000 -0.235 0.000 1.353 208 F CB 0.614 39.525 39.000 -0.148 0.000 0.992 208 F HN 0.420 nan 8.300 nan 0.000 0.524 209 G N -0.519 108.180 108.800 -0.168 0.000 2.527 209 G HA2 -0.250 3.711 3.960 0.000 0.000 0.219 209 G HA3 -0.250 3.711 3.960 0.000 0.000 0.219 209 G C 1.080 175.783 174.900 -0.328 0.000 1.117 209 G CA 0.925 45.851 45.100 -0.290 0.000 0.759 209 G HN 0.318 nan 8.290 nan 0.000 0.556 210 F N 0.240 120.111 119.950 -0.132 0.000 2.746 210 F HA 0.556 5.083 4.527 0.000 0.000 0.320 210 F C 1.449 177.167 175.800 -0.136 0.000 1.097 210 F CA -1.280 56.648 58.000 -0.120 0.000 1.195 210 F CB -0.148 38.772 39.000 -0.135 0.000 1.056 210 F HN 0.138 nan 8.300 nan 0.000 0.562 211 A N 1.512 124.315 122.820 -0.028 0.000 2.561 211 A HA 0.269 4.589 4.320 0.000 0.000 0.234 211 A C 0.417 178.049 177.584 0.079 0.000 1.055 211 A CA 0.422 52.454 52.037 -0.009 0.000 0.756 211 A CB 0.071 19.146 19.000 0.126 0.000 0.986 211 A HN 0.294 nan 8.150 nan 0.000 0.505 212 K N 1.191 121.635 120.400 0.073 0.000 2.427 212 K HA 0.243 4.563 4.320 0.000 0.000 0.252 212 K C -0.849 175.791 176.600 0.067 0.000 0.931 212 K CA -0.486 55.840 56.287 0.065 0.000 0.793 212 K CB 1.799 34.321 32.500 0.037 0.000 1.211 212 K HN 0.840 nan 8.250 nan 0.000 0.426 213 E N 1.992 122.227 120.200 0.059 0.000 2.029 213 E HA -0.015 4.335 4.350 0.000 0.000 0.276 213 E C 0.574 177.188 176.600 0.023 0.000 1.163 213 E CA 0.036 56.465 56.400 0.048 0.000 0.909 213 E CB 0.543 30.268 29.700 0.042 0.000 1.046 213 E HN 0.585 nan 8.360 nan 0.000 0.406 214 T N -0.283 114.279 114.554 0.013 0.000 3.155 214 T HA -0.084 4.266 4.350 0.000 0.000 0.264 214 T C 0.884 175.576 174.700 -0.013 0.000 1.160 214 T CA 0.607 62.700 62.100 -0.012 0.000 1.075 214 T CB -0.254 68.591 68.868 -0.038 0.000 0.921 214 T HN 0.427 nan 8.240 nan 0.000 0.533 228 Y N 0.650 120.908 120.300 -0.069 0.000 2.483 228 Y HA -0.168 4.382 4.550 0.000 0.000 0.291 228 Y C 1.233 177.145 175.900 0.019 0.000 1.143 228 Y CA 1.028 59.127 58.100 -0.002 0.000 1.289 228 Y CB -0.650 37.855 38.460 0.075 0.000 0.983 228 Y HN 0.472 nan 8.280 nan 0.000 0.556 229 Y N -0.811 119.133 120.300 -0.594 0.000 2.507 229 Y HA 0.473 5.023 4.550 0.000 0.000 0.254 229 Y C 0.362 176.152 175.900 -0.184 0.000 1.171 229 Y CA -1.245 56.634 58.100 -0.368 0.000 1.238 229 Y CB -0.827 37.287 38.460 -0.576 0.000 1.148 229 Y HN -0.039 nan 8.280 nan 0.000 0.525 230 V N 2.582 122.140 119.914 -0.593 0.000 2.637 230 V HA 0.613 4.733 4.120 0.000 0.000 0.296 230 V C 0.453 176.464 176.094 -0.138 0.000 1.046 230 V CA -0.369 61.714 62.300 -0.361 0.000 1.066 230 V CB 0.271 31.875 31.823 -0.364 0.000 0.968 230 V HN 0.524 nan 8.190 nan 0.000 0.483 231 A N 8.692 131.470 122.820 -0.070 0.000 2.363 231 A HA 0.595 4.915 4.320 0.000 0.000 0.270 231 A C -0.868 176.696 177.584 -0.033 0.000 1.121 231 A CA -1.014 51.006 52.037 -0.028 0.000 0.800 231 A CB 0.319 19.315 19.000 -0.007 0.000 1.052 231 A HN 0.823 nan 8.150 nan 0.000 0.493 232 P HA -0.314 nan 4.420 nan 0.000 0.222 232 P C 0.753 178.039 177.300 -0.023 0.000 1.159 232 P CA 2.314 65.402 63.100 -0.019 0.000 0.920 232 P CB 0.021 31.717 31.700 -0.007 0.000 0.793 233 E N -0.208 119.981 120.200 -0.019 0.000 2.153 233 E HA -0.084 4.266 4.350 0.000 0.000 0.194 233 E C 1.698 178.284 176.600 -0.024 0.000 0.988 233 E CA 0.816 57.204 56.400 -0.019 0.000 0.811 233 E CB -1.094 28.598 29.700 -0.014 0.000 0.746 233 E HN 0.114 nan 8.360 nan 0.000 0.466 234 V N 1.367 121.263 119.914 -0.030 0.000 3.611 234 V HA -0.005 4.115 4.120 0.000 0.000 0.281 234 V C 1.296 177.363 176.094 -0.045 0.000 1.247 234 V CA 0.807 63.085 62.300 -0.036 0.000 1.198 234 V CB -0.558 31.239 31.823 -0.043 0.000 0.977 234 V HN 0.332 nan 8.190 nan 0.000 0.445 235 L N 0.202 121.401 121.223 -0.040 0.000 2.701 235 L HA 0.529 4.870 4.340 0.000 0.000 0.238 235 L C 0.841 177.692 176.870 -0.031 0.000 1.106 235 L CA 0.685 55.500 54.840 -0.041 0.000 0.898 235 L CB 0.900 42.934 42.059 -0.041 0.000 1.188 235 L HN 0.531 nan 8.230 nan 0.000 0.508 236 G N -0.050 108.734 108.800 -0.027 0.000 2.046 236 G HA2 0.132 4.092 3.960 0.000 0.000 0.245 236 G HA3 0.132 4.092 3.960 0.000 0.000 0.245 236 G C -2.403 172.483 174.900 -0.023 0.000 1.723 236 G CA -0.745 44.341 45.100 -0.024 0.000 0.909 236 G HN -0.231 nan 8.290 nan 0.000 0.737 237 P HA 0.115 nan 4.420 nan 0.000 0.205 237 P C 0.935 178.219 177.300 -0.026 0.000 1.046 237 P CA 2.632 65.719 63.100 -0.022 0.000 0.968 237 P CB -0.316 31.371 31.700 -0.020 0.000 0.753 238 E N -2.259 117.924 120.200 -0.027 0.000 7.289 238 E HA 0.094 4.444 4.350 0.000 0.000 0.402 238 E C 0.540 177.118 176.600 -0.037 0.000 0.630 238 E CA 1.154 57.534 56.400 -0.033 0.000 0.967 238 E CB -2.114 27.563 29.700 -0.039 0.000 0.933 238 E HN 0.628 nan 8.360 nan 0.000 0.285 239 K N -0.102 120.275 120.400 -0.039 0.000 2.822 239 K HA 0.811 5.131 4.320 0.000 0.000 0.237 239 K C 1.505 178.075 176.600 -0.050 0.000 1.128 239 K CA 2.207 58.469 56.287 -0.041 0.000 1.317 239 K CB -0.257 32.218 32.500 -0.041 0.000 1.759 239 K HN 2.319 nan 8.250 nan 0.000 0.520 240 Y N 1.076 121.343 120.300 -0.055 0.000 2.535 240 Y HA 0.426 4.976 4.550 0.000 0.000 0.351 240 Y C 0.576 176.436 175.900 -0.067 0.000 1.050 240 Y CA -0.327 57.736 58.100 -0.062 0.000 1.168 240 Y CB -0.035 38.394 38.460 -0.052 0.000 1.116 240 Y HN 0.629 nan 8.280 nan 0.000 0.654 241 D N 0.011 120.365 120.400 -0.076 0.000 2.259 241 D HA -0.058 4.582 4.640 0.000 0.000 0.216 241 D C 1.601 177.864 176.300 -0.063 0.000 0.961 241 D CA 0.997 54.960 54.000 -0.061 0.000 0.878 241 D CB 0.415 41.187 40.800 -0.046 0.000 1.009 241 D HN 0.645 nan 8.370 nan 0.000 0.490 242 K N 0.968 121.263 120.400 -0.174 0.000 2.160 242 K HA -0.084 4.236 4.320 0.000 0.000 0.206 242 K C 2.207 178.765 176.600 -0.070 0.000 1.047 242 K CA 0.656 56.721 56.287 -0.371 0.000 0.930 242 K CB -0.103 31.816 32.500 -0.968 0.000 0.720 242 K HN -0.117 nan 8.250 nan 0.000 0.450 243 S N 0.824 116.491 115.700 -0.055 0.000 2.387 243 S HA -0.198 4.272 4.470 0.000 0.000 0.230 243 S C 2.334 176.978 174.600 0.074 0.000 1.035 243 S CA 1.663 59.874 58.200 0.017 0.000 1.014 243 S CB -0.440 62.755 63.200 -0.009 0.000 0.836 243 S HN 0.614 nan 8.310 nan 0.000 0.466 244 C N 0.796 120.126 119.300 0.050 0.000 2.446 244 C HA 0.108 4.568 4.460 0.000 0.000 0.279 244 C C 1.009 176.090 174.990 0.152 0.000 1.366 244 C CA -0.973 58.091 59.018 0.076 0.000 1.763 244 C CB -1.245 26.490 27.740 -0.007 0.000 1.929 244 C HN 0.302 nan 8.230 nan 0.000 0.509 248 S N 2.109 117.947 115.700 0.230 0.000 2.359 248 S HA -0.197 4.273 4.470 0.000 0.000 0.224 248 S C 1.560 176.136 174.600 -0.040 0.000 1.035 248 S CA 1.980 60.240 58.200 0.101 0.000 1.018 248 S CB -0.546 62.715 63.200 0.103 0.000 0.876 248 S HN 0.160 nan 8.310 nan 0.000 0.448 249 L N 1.415 122.587 121.223 -0.083 0.000 2.051 249 L HA -0.128 4.212 4.340 0.000 0.000 0.214 249 L C 2.434 179.239 176.870 -0.109 0.000 1.076 249 L CA 1.983 56.732 54.840 -0.151 0.000 0.758 249 L CB -1.417 40.446 42.059 -0.326 0.000 0.890 249 L HN 0.404 nan 8.230 nan 0.000 0.433 250 G N -2.007 106.691 108.800 -0.169 0.000 2.403 250 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 250 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 250 G C 1.633 176.411 174.900 -0.205 0.000 1.154 250 G CA 0.791 45.771 45.100 -0.200 0.000 0.784 250 G HN 0.280 nan 8.290 nan 0.000 0.538 251 V N 1.365 121.109 119.914 -0.283 0.000 2.343 251 V HA -0.044 4.076 4.120 0.000 0.000 0.247 251 V C 1.960 178.093 176.094 0.065 0.000 1.051 251 V CA 0.762 62.962 62.300 -0.166 0.000 1.036 251 V CB -0.394 31.384 31.823 -0.075 0.000 0.654 251 V HN 0.283 nan 8.190 nan 0.000 0.451 255 I N 1.327 122.060 120.570 0.271 0.000 2.142 255 I HA -0.291 3.879 4.170 0.000 0.000 0.240 255 I C 2.255 178.305 176.117 -0.112 0.000 1.078 255 I CA 1.673 62.983 61.300 0.015 0.000 1.343 255 I CB -0.424 37.558 38.000 -0.029 0.000 1.046 255 I HN 0.346 nan 8.210 nan 0.000 0.405 256 L N 0.549 121.878 121.223 0.177 0.000 2.064 256 L HA -0.282 4.058 4.340 0.000 0.000 0.216 256 L C 2.338 179.297 176.870 0.148 0.000 1.077 256 L CA 1.921 56.950 54.840 0.315 0.000 0.766 256 L CB -0.297 42.012 42.059 0.417 0.000 0.890 256 L HN 0.343 nan 8.230 nan 0.000 0.435 257 L N -1.182 120.021 121.223 -0.032 0.000 2.599 257 L HA -0.104 4.236 4.340 0.000 0.000 0.230 257 L C 1.750 178.185 176.870 -0.726 0.000 1.141 257 L CA 0.408 55.062 54.840 -0.310 0.000 0.877 257 L CB -0.094 41.723 42.059 -0.403 0.000 1.009 257 L HN 0.597 nan 8.230 nan 0.000 0.447 258 C N -5.132 113.770 119.300 -0.664 0.000 4.405 258 C HA 0.543 5.003 4.460 0.000 0.000 0.362 258 C C 1.451 176.136 174.990 -0.508 0.000 1.885 258 C CA -0.026 58.509 59.018 -0.804 0.000 1.776 258 C CB 0.309 27.241 27.740 -1.346 0.000 2.989 258 C HN 0.533 nan 8.230 nan 0.000 0.612 259 G N 0.841 109.408 108.800 -0.387 0.000 2.175 259 G HA2 -0.122 3.838 3.960 0.000 0.000 0.244 259 G HA3 -0.122 3.838 3.960 0.000 0.000 0.244 259 G C -0.310 174.546 174.900 -0.073 0.000 0.982 259 G CA 0.946 45.918 45.100 -0.212 0.000 0.641 259 G HN 1.654 nan 8.290 nan 0.000 0.527 260 Y N -1.458 118.841 120.300 -0.001 0.000 2.609 260 Y HA 0.842 5.393 4.550 0.000 0.000 0.342 260 Y C -2.728 173.338 175.900 0.276 0.000 1.058 260 Y CA -2.856 55.286 58.100 0.070 0.000 1.055 260 Y CB 0.939 39.435 38.460 0.060 0.000 1.292 260 Y HN 0.065 nan 8.280 nan 0.000 0.476 261 P HA 0.182 nan 4.420 nan 0.000 0.277 261 P C -2.325 175.139 177.300 0.275 0.000 1.240 261 P CA -1.881 61.428 63.100 0.349 0.000 0.798 261 P CB 1.925 33.797 31.700 0.287 0.000 0.979 262 P HA -0.015 nan 4.420 nan 0.000 0.220 262 P C -0.173 176.546 177.300 -0.969 0.000 1.152 262 P CA 1.193 63.500 63.100 -1.321 0.000 0.812 262 P CB 0.173 30.478 31.700 -2.326 0.000 0.792 263 F N 0.175 120.051 119.950 -0.123 0.000 2.520 263 F HA 0.522 5.049 4.527 0.000 0.000 0.322 263 F C 0.261 176.117 175.800 0.094 0.000 1.103 263 F CA -1.006 56.932 58.000 -0.104 0.000 0.926 263 F CB 1.541 40.531 39.000 -0.017 0.000 1.154 263 F HN -0.068 nan 8.300 nan 0.000 0.453 264 Y N -0.831 119.590 120.300 0.202 0.000 2.895 264 Y HA 0.623 5.174 4.550 0.000 0.000 0.339 264 Y C -0.935 175.029 175.900 0.106 0.000 1.363 264 Y CA -1.572 56.613 58.100 0.142 0.000 1.085 264 Y CB 0.430 38.961 38.460 0.118 0.000 1.500 264 Y HN 0.526 nan 8.280 nan 0.000 0.442 277 T N 0.920 115.435 114.554 -0.066 0.000 2.652 277 T HA -0.122 4.228 4.350 0.000 0.000 0.267 277 T C 2.106 176.768 174.700 -0.063 0.000 1.039 277 T CA 1.707 63.770 62.100 -0.061 0.000 1.153 277 T CB -0.230 68.615 68.868 -0.038 0.000 0.863 277 T HN 0.473 nan 8.240 nan 0.000 0.428 278 R N 0.074 120.552 120.500 -0.035 0.000 2.105 278 R HA -0.032 4.308 4.340 0.000 0.000 0.239 278 R C 2.349 178.599 176.300 -0.084 0.000 1.135 278 R CA 1.197 57.309 56.100 0.019 0.000 0.967 278 R CB -0.431 29.925 30.300 0.093 0.000 0.861 278 R HN 0.448 nan 8.270 nan 0.000 0.442 279 I N 0.110 120.502 120.570 -0.297 0.000 2.141 279 I HA -0.190 3.980 4.170 0.000 0.000 0.236 279 I C 1.232 177.133 176.117 -0.360 0.000 1.071 279 I CA 0.785 61.706 61.300 -0.631 0.000 1.345 279 I CB -0.275 37.397 38.000 -0.548 0.000 1.066 279 I HN 0.097 nan 8.210 nan 0.000 0.406 283 Q N 0.567 120.554 119.800 0.313 0.000 2.421 283 Q HA 0.642 4.982 4.340 0.000 0.000 0.242 283 Q C -0.408 175.668 176.000 0.127 0.000 1.024 283 Q CA -0.941 54.914 55.803 0.086 0.000 0.891 283 Q CB 0.656 29.390 28.738 -0.007 0.000 1.222 283 Q HN 0.579 nan 8.270 nan 0.000 0.483 284 Y N 0.067 120.244 120.300 -0.204 0.000 2.968 284 Y HA 0.803 5.353 4.550 0.000 0.000 0.316 284 Y C -0.438 175.152 175.900 -0.517 0.000 1.359 284 Y CA -1.220 56.569 58.100 -0.518 0.000 1.107 284 Y CB 1.117 38.947 38.460 -1.050 0.000 1.374 284 Y HN 0.712 nan 8.280 nan 0.000 0.621 285 E N -0.555 119.375 120.200 -0.451 0.000 2.417 285 E HA 0.316 4.667 4.350 0.000 0.000 0.280 285 E C -2.245 174.047 176.600 -0.513 0.000 1.112 285 E CA -0.845 55.177 56.400 -0.630 0.000 0.863 285 E CB 0.819 30.305 29.700 -0.357 0.000 1.346 285 E HN 0.562 nan 8.360 nan 0.000 0.443 286 F N 1.141 120.899 119.950 -0.320 0.000 2.387 286 F HA 0.361 4.888 4.527 0.000 0.000 0.332 286 F C -2.049 173.654 175.800 -0.162 0.000 1.174 286 F CA -2.001 55.574 58.000 -0.709 0.000 1.257 286 F CB 0.696 39.347 39.000 -0.582 0.000 1.569 286 F HN 0.094 nan 8.300 nan 0.000 0.554 287 P HA 0.029 nan 4.420 nan 0.000 0.271 287 P C -0.508 177.056 177.300 0.440 0.000 1.233 287 P CA -0.204 63.102 63.100 0.343 0.000 0.789 287 P CB 0.710 32.605 31.700 0.325 0.000 0.951 288 N N 1.547 120.388 118.700 0.235 0.000 2.492 288 N HA 0.236 4.976 4.740 0.000 0.000 0.289 288 N C -1.603 173.962 175.510 0.091 0.000 1.133 288 N CA -1.357 51.782 53.050 0.148 0.000 0.961 288 N CB 0.679 39.227 38.487 0.103 0.000 1.186 288 N HN 0.320 nan 8.380 nan 0.000 0.493 289 P HA 0.107 nan 4.420 nan 0.000 0.228 289 P C 0.587 177.725 177.300 -0.271 0.000 1.166 289 P CA 0.653 63.714 63.100 -0.066 0.000 0.812 289 P CB 0.660 32.358 31.700 -0.004 0.000 0.857 290 E N 0.128 120.024 120.200 -0.507 0.000 2.257 290 E HA -0.231 4.119 4.350 0.000 0.000 0.229 290 E C 1.383 177.569 176.600 -0.690 0.000 1.089 290 E CA 2.248 58.155 56.400 -0.821 0.000 0.947 290 E CB -1.231 28.107 29.700 -0.602 0.000 0.808 290 E HN 0.449 nan 8.360 nan 0.000 0.471 291 W N -0.045 121.164 121.300 -0.151 0.000 3.077 291 W HA 0.193 4.853 4.660 0.000 0.000 0.266 291 W C 2.297 178.758 176.519 -0.097 0.000 1.300 291 W CA 0.494 57.758 57.345 -0.135 0.000 1.586 291 W CB -0.178 29.240 29.460 -0.070 0.000 1.103 291 W HN -0.063 nan 8.180 nan 0.000 0.652 292 S N 0.721 116.477 115.700 0.094 0.000 2.380 292 S HA -0.259 4.211 4.470 0.000 0.000 0.229 292 S C 1.336 175.961 174.600 0.042 0.000 1.050 292 S CA 1.638 59.880 58.200 0.070 0.000 1.100 292 S CB -0.467 62.762 63.200 0.049 0.000 0.984 292 S HN 0.222 nan 8.310 nan 0.000 0.434 293 E N 1.020 121.229 120.200 0.016 0.000 2.403 293 E HA 0.241 4.591 4.350 0.000 0.000 0.188 293 E C -0.616 175.976 176.600 -0.013 0.000 1.056 293 E CA -0.070 56.336 56.400 0.009 0.000 0.892 293 E CB 0.164 29.875 29.700 0.018 0.000 1.049 293 E HN 0.226 nan 8.360 nan 0.000 0.465 294 V N 1.838 121.739 119.914 -0.021 0.000 2.465 294 V HA 0.081 4.201 4.120 0.000 0.000 0.279 294 V C 0.519 176.592 176.094 -0.034 0.000 1.045 294 V CA -0.600 61.675 62.300 -0.042 0.000 0.938 294 V CB 1.549 33.333 31.823 -0.066 0.000 0.986 294 V HN 0.121 nan 8.190 nan 0.000 0.467 295 S N 3.068 118.747 115.700 -0.034 0.000 2.554 295 S HA -0.066 4.404 4.470 0.000 0.000 0.290 295 S C 1.125 175.672 174.600 -0.087 0.000 1.309 295 S CA 0.035 58.215 58.200 -0.034 0.000 1.047 295 S CB 0.511 63.713 63.200 0.003 0.000 0.828 295 S HN 0.948 nan 8.310 nan 0.000 0.509 296 E N 1.380 121.546 120.200 -0.058 0.000 2.371 296 E HA -0.127 4.223 4.350 0.000 0.000 0.194 296 E C 1.731 178.283 176.600 -0.079 0.000 1.012 296 E CA 1.187 57.543 56.400 -0.073 0.000 0.860 296 E CB -0.107 29.577 29.700 -0.027 0.000 0.811 296 E HN 0.857 nan 8.360 nan 0.000 0.502 297 E N -0.545 119.620 120.200 -0.057 0.000 2.358 297 E HA -0.061 4.289 4.350 0.000 0.000 0.195 297 E C 1.357 177.866 176.600 -0.153 0.000 1.010 297 E CA 0.877 57.261 56.400 -0.026 0.000 0.856 297 E CB 0.177 29.917 29.700 0.065 0.000 0.795 297 E HN 0.174 nan 8.360 nan 0.000 0.504 298 V N 0.977 120.691 119.914 -0.332 0.000 2.500 298 V HA -0.040 4.080 4.120 0.000 0.000 0.243 298 V C 1.405 177.243 176.094 -0.427 0.000 1.039 298 V CA 0.980 62.892 62.300 -0.647 0.000 1.053 298 V CB -0.319 31.048 31.823 -0.759 0.000 0.695 298 V HN 0.136 nan 8.190 nan 0.000 0.463 302 I N 0.381 120.944 120.570 -0.012 0.000 2.439 302 I HA -0.095 4.075 4.170 0.000 0.000 0.251 302 I C 2.190 178.356 176.117 0.082 0.000 1.139 302 I CA 0.835 62.159 61.300 0.040 0.000 1.438 302 I CB -0.174 37.901 38.000 0.124 0.000 1.085 302 I HN 0.198 nan 8.210 nan 0.000 0.427 303 R N 0.383 120.993 120.500 0.183 0.000 2.193 303 R HA -0.105 4.235 4.340 0.000 0.000 0.229 303 R C 1.673 178.065 176.300 0.153 0.000 1.110 303 R CA 0.870 57.103 56.100 0.222 0.000 0.988 303 R CB -0.332 30.100 30.300 0.220 0.000 0.871 303 R HN 0.410 nan 8.270 nan 0.000 0.458 304 N N 0.207 118.981 118.700 0.124 0.000 2.392 304 N HA 0.055 4.795 4.740 0.000 0.000 0.177 304 N C 1.577 177.159 175.510 0.120 0.000 1.066 304 N CA 0.337 53.462 53.050 0.126 0.000 0.895 304 N CB 0.466 39.035 38.487 0.137 0.000 0.988 304 N HN 0.189 nan 8.380 nan 0.000 0.457 305 L N 0.249 121.518 121.223 0.077 0.000 2.168 305 L HA 0.120 4.460 4.340 0.000 0.000 0.203 305 L C 1.397 178.258 176.870 -0.014 0.000 1.078 305 L CA 0.522 55.383 54.840 0.035 0.000 0.780 305 L CB -0.036 42.007 42.059 -0.026 0.000 0.939 305 L HN 0.030 nan 8.230 nan 0.000 0.451 306 L N 0.628 121.770 121.223 -0.135 0.000 2.777 306 L HA 0.038 4.378 4.340 0.000 0.000 0.244 306 L C 0.303 177.306 176.870 0.220 0.000 1.235 306 L CA 0.145 54.786 54.840 -0.333 0.000 1.062 306 L CB -0.509 41.178 42.059 -0.618 0.000 1.340 306 L HN 0.111 nan 8.230 nan 0.000 0.439 307 K N -0.277 120.320 120.400 0.329 0.000 2.276 307 K HA 0.111 4.431 4.320 0.000 0.000 0.283 307 K C 1.229 178.059 176.600 0.383 0.000 1.044 307 K CA -0.259 56.229 56.287 0.334 0.000 0.944 307 K CB 1.705 34.326 32.500 0.202 0.000 1.012 307 K HN -0.065 nan 8.250 nan 0.000 0.472 308 T N 1.827 116.545 114.554 0.273 0.000 2.699 308 T HA -0.189 4.161 4.350 0.000 0.000 0.268 308 T C 0.336 175.033 174.700 -0.005 0.000 1.036 308 T CA 1.496 63.646 62.100 0.083 0.000 1.147 308 T CB -0.077 68.826 68.868 0.058 0.000 0.862 308 T HN 0.471 nan 8.240 nan 0.000 0.446 309 E N 0.910 121.130 120.200 0.034 0.000 2.152 309 E HA 0.195 4.545 4.350 0.000 0.000 0.285 309 E C -1.829 174.783 176.600 0.019 0.000 1.043 309 E CA -2.422 53.980 56.400 0.003 0.000 0.839 309 E CB 1.386 31.092 29.700 0.010 0.000 1.069 309 E HN 0.016 nan 8.360 nan 0.000 0.399 310 P HA -0.248 nan 4.420 nan 0.000 0.217 310 P C 0.971 178.284 177.300 0.021 0.000 1.158 310 P CA 2.142 65.242 63.100 -0.002 0.000 0.887 310 P CB -0.015 31.661 31.700 -0.040 0.000 0.792 311 T N -3.994 110.566 114.554 0.009 0.000 3.098 311 T HA -0.124 4.226 4.350 0.000 0.000 0.266 311 T C 1.790 176.509 174.700 0.033 0.000 1.145 311 T CA 0.802 62.912 62.100 0.016 0.000 1.092 311 T CB -0.661 68.209 68.868 0.005 0.000 0.908 311 T HN 0.178 nan 8.240 nan 0.000 0.526 312 Q N -0.141 119.686 119.800 0.045 0.000 2.408 312 Q HA 0.255 4.595 4.340 0.000 0.000 0.205 312 Q C 1.341 177.389 176.000 0.080 0.000 0.919 312 Q CA -0.340 55.498 55.803 0.058 0.000 0.932 312 Q CB 0.303 29.076 28.738 0.060 0.000 1.058 312 Q HN 0.484 nan 8.270 nan 0.000 0.517 316 I N 1.679 122.368 120.570 0.198 0.000 2.335 316 I HA -0.053 4.117 4.170 0.000 0.000 0.251 316 I C 2.351 178.614 176.117 0.243 0.000 1.129 316 I CA 2.184 63.603 61.300 0.199 0.000 1.402 316 I CB -0.859 37.237 38.000 0.159 0.000 1.069 316 I HN 0.930 nan 8.210 nan 0.000 0.424 317 T N 0.067 114.736 114.554 0.192 0.000 2.737 317 T HA -0.158 4.192 4.350 0.000 0.000 0.265 317 T C 1.730 176.533 174.700 0.171 0.000 1.038 317 T CA 1.671 63.868 62.100 0.161 0.000 1.144 317 T CB -0.279 68.661 68.868 0.119 0.000 0.866 317 T HN 0.458 nan 8.240 nan 0.000 0.434 318 E N 0.195 120.502 120.200 0.179 0.000 2.106 318 E HA 0.032 4.383 4.350 0.000 0.000 0.192 318 E C 0.821 177.566 176.600 0.240 0.000 0.984 318 E CA 0.219 56.722 56.400 0.172 0.000 0.806 318 E CB -0.129 29.666 29.700 0.157 0.000 0.750 318 E HN 0.484 nan 8.360 nan 0.000 0.458 322 H N 3.223 122.263 119.070 -0.049 0.000 2.815 322 H HA 0.178 4.734 4.556 0.000 0.000 0.350 322 H C -1.551 173.761 175.328 -0.026 0.000 1.080 322 H CA -0.421 55.604 56.048 -0.039 0.000 1.433 322 H CB 1.341 31.055 29.762 -0.080 0.000 1.432 322 H HN -0.091 nan 8.280 nan 0.000 0.592 323 P HA -0.156 nan 4.420 nan 0.000 0.215 323 P C 1.375 178.862 177.300 0.311 0.000 1.153 323 P CA 1.454 64.707 63.100 0.255 0.000 0.853 323 P CB -0.167 31.604 31.700 0.119 0.000 0.788 324 W N -0.529 120.915 121.300 0.240 0.000 2.402 324 W HA -0.032 4.628 4.660 0.000 0.000 0.286 324 W C 0.882 177.319 176.519 -0.137 0.000 1.221 324 W CA 0.653 57.962 57.345 -0.058 0.000 1.257 324 W CB -0.355 28.966 29.460 -0.232 0.000 1.120 324 W HN -0.200 nan 8.180 nan 0.000 0.551 328 S N -0.121 115.471 115.700 -0.181 0.000 2.345 328 S HA -0.135 4.335 4.470 0.000 0.000 0.220 328 S C 1.943 176.425 174.600 -0.197 0.000 1.031 328 S CA 2.071 60.111 58.200 -0.267 0.000 0.996 328 S CB -0.058 62.984 63.200 -0.263 0.000 0.882 328 S HN 0.758 nan 8.310 nan 0.000 0.445 329 T N 0.436 114.910 114.554 -0.133 0.000 2.882 329 T HA -0.163 4.187 4.350 0.000 0.000 0.268 329 T C 1.333 175.979 174.700 -0.091 0.000 1.104 329 T CA 1.849 63.889 62.100 -0.099 0.000 1.118 329 T CB -0.711 68.115 68.868 -0.069 0.000 0.831 329 T HN 0.478 nan 8.240 nan 0.000 0.529 330 K N 0.335 120.677 120.400 -0.098 0.000 2.397 330 K HA 0.641 4.961 4.320 0.000 0.000 0.202 330 K C 0.535 177.089 176.600 -0.077 0.000 1.022 330 K CA 0.235 56.478 56.287 -0.072 0.000 1.141 330 K CB -0.091 32.379 32.500 -0.049 0.000 0.857 330 K HN 0.592 nan 8.250 nan 0.000 0.514 331 V N 1.256 121.093 119.914 -0.128 0.000 2.532 331 V HA 0.560 4.680 4.120 0.000 0.000 0.295 331 V C -2.638 173.403 176.094 -0.088 0.000 1.041 331 V CA -2.558 59.673 62.300 -0.114 0.000 0.926 331 V CB 1.845 33.509 31.823 -0.265 0.000 0.992 331 V HN 0.279 nan 8.190 nan 0.000 0.457 332 P HA 0.098 nan 4.420 nan 0.000 0.270 332 P C -0.422 176.837 177.300 -0.069 0.000 1.216 332 P CA 0.622 63.698 63.100 -0.039 0.000 0.788 332 P CB 0.342 32.036 31.700 -0.011 0.000 0.883 333 Q N -0.296 119.462 119.800 -0.069 0.000 2.404 333 Q HA 0.260 4.601 4.340 0.000 0.000 0.368 333 Q C 0.648 176.595 176.000 -0.089 0.000 0.939 333 Q CA -0.359 55.389 55.803 -0.092 0.000 1.099 333 Q CB -0.794 27.896 28.738 -0.081 0.000 1.284 333 Q HN 0.628 nan 8.270 nan 0.000 0.421 334 T N 0.572 115.077 114.554 -0.080 0.000 2.901 334 T HA 0.437 4.787 4.350 0.000 0.000 0.301 334 T C -2.540 172.098 174.700 -0.102 0.000 1.012 334 T CA -1.614 60.443 62.100 -0.071 0.000 1.135 334 T CB 0.634 69.474 68.868 -0.047 0.000 0.936 334 T HN 0.251 nan 8.240 nan 0.000 0.539 335 P HA 0.273 nan 4.420 nan 0.000 0.271 335 P C -0.883 176.378 177.300 -0.065 0.000 1.216 335 P CA -0.586 62.461 63.100 -0.088 0.000 0.771 335 P CB 0.419 32.071 31.700 -0.080 0.000 0.864 336 L N 3.062 124.253 121.223 -0.053 0.000 2.322 336 L HA 0.294 4.635 4.340 0.000 0.000 0.269 336 L C 1.481 178.420 176.870 0.115 0.000 1.012 336 L CA -0.297 54.555 54.840 0.021 0.000 0.815 336 L CB 0.128 42.154 42.059 -0.055 0.000 1.295 336 L HN 0.529 nan 8.230 nan 0.000 0.438 337 H N -0.051 118.959 119.070 -0.100 0.000 2.536 337 H HA 0.045 4.601 4.556 0.000 0.000 0.276 337 H C 0.754 176.062 175.328 -0.034 0.000 1.019 337 H CA 0.255 56.271 56.048 -0.053 0.000 1.159 337 H CB 0.357 30.080 29.762 -0.065 0.000 1.373 337 H HN 0.662 nan 8.280 nan 0.000 0.584 338 T N 0.419 115.040 114.554 0.111 0.000 2.555 338 T HA -0.209 4.141 4.350 0.000 0.000 0.264 338 T C 2.341 177.021 174.700 -0.033 0.000 1.083 338 T CA 1.647 63.759 62.100 0.020 0.000 1.179 338 T CB -0.340 68.612 68.868 0.141 0.000 0.863 338 T HN 0.309 nan 8.240 nan 0.000 0.412 339 S N 1.159 116.835 115.700 -0.040 0.000 2.381 339 S HA -0.210 4.260 4.470 0.000 0.000 0.230 339 S C 2.192 176.776 174.600 -0.026 0.000 1.052 339 S CA 1.442 59.599 58.200 -0.071 0.000 1.068 339 S CB -0.338 62.834 63.200 -0.047 0.000 0.918 339 S HN 0.459 nan 8.310 nan 0.000 0.448 340 R N 0.338 120.842 120.500 0.005 0.000 2.070 340 R HA -0.056 4.284 4.340 0.000 0.000 0.233 340 R C 2.260 178.575 176.300 0.025 0.000 1.137 340 R CA 1.583 57.691 56.100 0.013 0.000 0.945 340 R CB -0.981 29.329 30.300 0.016 0.000 0.845 340 R HN 0.303 nan 8.270 nan 0.000 0.430 341 V N 1.759 121.704 119.914 0.052 0.000 2.343 341 V HA -0.219 3.901 4.120 0.000 0.000 0.247 341 V C 2.399 178.504 176.094 0.019 0.000 1.051 341 V CA 1.377 63.715 62.300 0.064 0.000 1.036 341 V CB -0.543 31.361 31.823 0.136 0.000 0.654 341 V HN 0.150 nan 8.190 nan 0.000 0.451 342 L N 0.958 122.168 121.223 -0.022 0.000 1.956 342 L HA -0.248 4.092 4.340 0.000 0.000 0.216 342 L C 2.845 179.702 176.870 -0.022 0.000 1.073 342 L CA 2.906 57.717 54.840 -0.048 0.000 0.762 342 L CB -1.539 40.470 42.059 -0.084 0.000 0.889 342 L HN 0.435 nan 8.230 nan 0.000 0.433 343 K N -0.582 119.807 120.400 -0.018 0.000 2.074 343 K HA -0.232 4.088 4.320 0.000 0.000 0.209 343 K C 1.984 178.582 176.600 -0.004 0.000 1.048 343 K CA 1.917 58.198 56.287 -0.009 0.000 0.926 343 K CB -0.960 31.534 32.500 -0.010 0.000 0.713 343 K HN 0.594 nan 8.250 nan 0.000 0.444 344 E N -0.516 119.685 120.200 0.001 0.000 2.000 344 E HA -0.068 4.282 4.350 0.000 0.000 0.199 344 E C 0.262 176.859 176.600 -0.005 0.000 1.011 344 E CA 1.026 57.427 56.400 0.002 0.000 0.836 344 E CB -0.010 29.697 29.700 0.011 0.000 0.778 344 E HN 0.680 nan 8.360 nan 0.000 0.462 345 D N 0.000 120.395 120.400 -0.008 0.000 6.856 345 D HA 0.000 4.640 4.640 0.000 0.000 0.175 345 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 345 D CB 0.000 40.792 40.800 -0.012 0.000 0.688 345 D HN 0.000 nan 8.370 nan 0.000 0.683