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 3ck5_1_A DATA FIRST_RESID 3 DATA SEQUENCE LIERVRTDLY RIPLPTRLTD STHGAXXDFE LITVRIEDSD GATGLGYTYT DATA SEQUENCE VNHGGAAVAT XVDKDLRGCL LGADAEQIEK IWQSXWWRLH YAGRGGHATS DATA SEQUENCE AISAVDIALW DLKGIRARTP LWKLFGGYDP VVPVYAGGID LELPVADLKT DATA SEQUENCE QADRFLAGGF RAIKXKVGRP DLKEDVDRVS ALREHLGDSF PLXVDANXKW DATA SEQUENCE TVDGAIRAAR ALAPFDLHWI EEPTIPDDLV GNARIVRESG HTIAGGENLH DATA SEQUENCE TLYDFHNAVR AGSLTLPEPD VSNIGGYTTF RKVAALAEAN NXLLTSHGVH DATA SEQUENCE DLTVHALASV PHRTYXEAHX XXLHAYXAEP XAVTDGCVSA PDRPGHGVVL DATA SEQUENCE DFERLGRLAV 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.868 176.870 -0.004 0.000 1.165 3 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 3 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 4 I N 2.385 122.955 120.570 -0.000 0.000 2.396 4 I HA 0.110 4.277 4.170 -0.005 0.000 0.289 4 I C 0.990 177.109 176.117 0.003 0.000 1.056 4 I CA 0.212 61.514 61.300 0.003 0.000 1.365 4 I CB 1.009 39.014 38.000 0.009 0.000 1.407 4 I HN 0.718 nan 8.210 nan 0.000 0.509 5 E N 5.681 125.882 120.200 0.002 0.000 2.447 5 E HA 0.235 4.582 4.350 -0.005 0.000 0.204 5 E C 0.341 176.941 176.600 0.000 0.000 0.977 5 E CA 0.089 56.489 56.400 0.001 0.000 0.950 5 E CB 0.973 30.672 29.700 -0.001 0.000 0.975 5 E HN 0.511 nan 8.360 nan 0.000 0.496 6 R N 0.668 121.169 120.500 0.001 0.000 2.626 6 R HA 0.461 4.798 4.340 -0.005 0.000 0.274 6 R C -1.645 174.658 176.300 0.004 0.000 1.031 6 R CA -0.476 55.623 56.100 -0.001 0.000 0.898 6 R CB 2.736 33.032 30.300 -0.007 0.000 1.222 6 R HN -0.168 nan 8.270 nan 0.000 0.455 7 V N 3.691 123.608 119.914 0.004 0.000 2.462 7 V HA 0.435 4.552 4.120 -0.005 0.000 0.288 7 V C -0.514 175.583 176.094 0.006 0.000 1.020 7 V CA -0.773 61.534 62.300 0.013 0.000 0.857 7 V CB 1.668 33.503 31.823 0.020 0.000 1.013 7 V HN 0.611 nan 8.190 nan 0.000 0.431 8 R N 2.339 122.839 120.500 0.001 0.000 2.295 8 R HA 0.671 5.008 4.340 -0.005 0.000 0.324 8 R C -0.510 175.800 176.300 0.017 0.000 0.968 8 R CA -0.386 55.708 56.100 -0.011 0.000 0.837 8 R CB 1.897 32.164 30.300 -0.056 0.000 1.133 8 R HN 0.634 nan 8.270 nan 0.000 0.450 9 T N 2.568 117.135 114.554 0.022 0.000 2.771 9 T HA 0.316 4.663 4.350 -0.005 0.000 0.281 9 T C -0.797 173.918 174.700 0.025 0.000 0.982 9 T CA -0.648 61.480 62.100 0.046 0.000 0.978 9 T CB 1.370 70.258 68.868 0.034 0.000 0.930 9 T HN 0.467 nan 8.240 nan 0.000 0.447 10 D N 1.477 121.915 120.400 0.064 0.000 2.671 10 D HA 0.585 5.222 4.640 -0.005 0.000 0.232 10 D C -1.328 174.887 176.300 -0.142 0.000 1.114 10 D CA -0.612 53.358 54.000 -0.050 0.000 0.858 10 D CB 1.893 42.759 40.800 0.111 0.000 1.544 10 D HN 0.270 nan 8.370 nan 0.000 0.471 11 L N 2.545 123.513 121.223 -0.426 0.000 2.349 11 L HA 0.559 4.896 4.340 -0.005 0.000 0.278 11 L C -1.967 174.551 176.870 -0.586 0.000 0.996 11 L CA -0.391 54.256 54.840 -0.322 0.000 0.825 11 L CB 0.567 42.528 42.059 -0.164 0.000 1.243 11 L HN 0.381 nan 8.230 nan 0.000 0.412 12 Y N 3.380 123.650 120.300 -0.051 0.000 2.499 12 Y HA 0.587 5.134 4.550 -0.006 0.000 0.347 12 Y C -0.052 175.744 175.900 -0.174 0.000 0.987 12 Y CA -0.798 57.228 58.100 -0.123 0.000 1.044 12 Y CB 1.781 40.127 38.460 -0.190 0.000 1.245 12 Y HN 0.462 nan 8.280 nan 0.000 0.461 13 R N 3.290 123.763 120.500 -0.045 0.000 2.278 13 R HA 0.430 4.767 4.340 -0.005 0.000 0.322 13 R C -1.397 174.768 176.300 -0.226 0.000 1.058 13 R CA -0.440 55.576 56.100 -0.140 0.000 0.991 13 R CB 0.109 30.354 30.300 -0.092 0.000 1.140 13 R HN 0.551 nan 8.270 nan 0.000 0.518 14 I N 7.174 127.451 120.570 -0.488 0.000 2.291 14 I HA 0.223 4.390 4.170 -0.005 0.000 0.292 14 I C -1.899 173.972 176.117 -0.411 0.000 1.064 14 I CA -2.957 58.014 61.300 -0.549 0.000 1.269 14 I CB 0.624 38.043 38.000 -0.967 0.000 1.418 14 I HN 0.368 nan 8.210 nan 0.000 0.485 15 P HA 0.246 nan 4.420 nan 0.000 0.274 15 P C -0.554 176.791 177.300 0.076 0.000 1.231 15 P CA -0.348 62.741 63.100 -0.019 0.000 0.790 15 P CB 1.271 32.972 31.700 0.002 0.000 0.951 16 L N 3.728 125.027 121.223 0.127 0.000 2.360 16 L HA 0.329 4.666 4.340 -0.005 0.000 0.271 16 L C -0.920 176.010 176.870 0.100 0.000 1.057 16 L CA -1.673 53.266 54.840 0.165 0.000 0.803 16 L CB 0.301 42.466 42.059 0.178 0.000 1.207 16 L HN 0.264 nan 8.230 nan 0.000 0.445 17 P HA 0.019 nan 4.420 nan 0.000 0.223 17 P C -0.257 177.069 177.300 0.043 0.000 1.151 17 P CA 0.867 64.001 63.100 0.058 0.000 0.787 17 P CB 0.329 32.062 31.700 0.055 0.000 0.788 18 T N -0.646 113.938 114.554 0.049 0.000 2.900 18 T HA 0.312 4.659 4.350 -0.005 0.000 0.303 18 T C -0.531 174.195 174.700 0.042 0.000 1.142 18 T CA -0.748 61.373 62.100 0.034 0.000 1.007 18 T CB 1.671 70.552 68.868 0.023 0.000 1.156 18 T HN -0.350 nan 8.240 nan 0.000 0.490 19 R N 2.591 123.112 120.500 0.034 0.000 2.609 19 R HA 0.254 4.591 4.340 -0.005 0.000 0.271 19 R C -0.236 176.087 176.300 0.039 0.000 1.403 19 R CA -0.296 55.828 56.100 0.040 0.000 1.138 19 R CB -1.264 29.056 30.300 0.033 0.000 1.142 19 R HN 0.512 nan 8.270 nan 0.000 0.559 20 L N 2.324 123.574 121.223 0.045 0.000 2.456 20 L HA 0.170 4.507 4.340 -0.005 0.000 0.272 20 L C 0.844 177.742 176.870 0.047 0.000 1.189 20 L CA 0.417 55.281 54.840 0.040 0.000 0.846 20 L CB 0.573 42.651 42.059 0.032 0.000 1.111 20 L HN 0.500 nan 8.230 nan 0.000 0.475 21 T N -1.422 113.158 114.554 0.044 0.000 2.900 21 T HA 0.688 5.035 4.350 -0.005 0.000 0.303 21 T C -1.132 173.597 174.700 0.048 0.000 1.142 21 T CA -1.026 61.104 62.100 0.050 0.000 1.007 21 T CB 2.636 71.526 68.868 0.038 0.000 1.156 21 T HN 0.626 nan 8.240 nan 0.000 0.490 22 D N -0.466 119.968 120.400 0.057 0.000 2.744 22 D HA 0.383 5.019 4.640 -0.005 0.000 0.304 22 D C 1.280 177.579 176.300 -0.002 0.000 1.179 22 D CA -0.213 53.809 54.000 0.037 0.000 1.024 22 D CB 0.745 41.593 40.800 0.081 0.000 1.453 22 D HN 0.558 nan 8.370 nan 0.000 0.529 23 S N -1.603 114.067 115.700 -0.049 0.000 2.469 23 S HA -0.110 4.357 4.470 -0.005 0.000 0.238 23 S C 1.226 175.761 174.600 -0.109 0.000 0.998 23 S CA 2.075 60.221 58.200 -0.090 0.000 0.957 23 S CB -0.872 62.230 63.200 -0.163 0.000 0.764 23 S HN 0.766 nan 8.310 nan 0.000 0.514 24 T N -3.393 111.072 114.554 -0.149 0.000 3.168 24 T HA 0.242 4.589 4.350 -0.005 0.000 0.261 24 T C 1.340 175.905 174.700 -0.224 0.000 0.931 24 T CA -0.037 61.930 62.100 -0.221 0.000 0.949 24 T CB -0.621 68.043 68.868 -0.340 0.000 1.229 24 T HN 0.392 nan 8.240 nan 0.000 0.504 25 H N 2.276 121.355 119.070 0.014 0.000 2.561 25 H HA 0.300 4.853 4.556 -0.006 0.000 0.278 25 H C 2.049 177.407 175.328 0.051 0.000 1.014 25 H CA 1.097 57.170 56.048 0.041 0.000 1.211 25 H CB -0.457 29.337 29.762 0.053 0.000 1.365 25 H HN 0.749 nan 8.280 nan 0.000 0.594 26 G N 0.539 109.397 108.800 0.097 0.000 2.536 26 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.277 26 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.277 26 G C 0.266 175.218 174.900 0.088 0.000 1.155 26 G CA 0.736 45.883 45.100 0.078 0.000 0.960 26 G HN 0.744 nan 8.290 nan 0.000 0.544 31 F N -0.629 119.341 119.950 0.034 0.000 2.470 31 F HA 0.757 5.281 4.527 -0.005 0.000 0.329 31 F C -0.077 175.773 175.800 0.084 0.000 1.072 31 F CA -1.046 56.996 58.000 0.071 0.000 0.989 31 F CB 1.379 40.432 39.000 0.088 0.000 1.193 31 F HN 0.166 nan 8.300 nan 0.000 0.481 32 E N 2.687 123.002 120.200 0.191 0.000 2.146 32 E HA 0.352 4.699 4.350 -0.005 0.000 0.282 32 E C -1.330 175.403 176.600 0.223 0.000 0.989 32 E CA -0.890 55.568 56.400 0.097 0.000 0.799 32 E CB 1.980 31.737 29.700 0.095 0.000 1.088 32 E HN 0.557 nan 8.360 nan 0.000 0.397 33 L N 4.594 125.898 121.223 0.134 0.000 2.295 33 L HA 0.397 4.733 4.340 -0.005 0.000 0.285 33 L C -1.374 175.649 176.870 0.254 0.000 1.035 33 L CA -0.466 54.518 54.840 0.240 0.000 0.806 33 L CB 0.774 42.901 42.059 0.114 0.000 1.214 33 L HN 0.380 nan 8.230 nan 0.000 0.426 34 I N 4.165 124.905 120.570 0.283 0.000 2.410 34 I HA 0.454 4.621 4.170 -0.005 0.000 0.286 34 I C 0.151 176.465 176.117 0.327 0.000 1.009 34 I CA -0.249 61.200 61.300 0.249 0.000 1.111 34 I CB 1.722 39.832 38.000 0.184 0.000 1.262 34 I HN 0.694 nan 8.210 nan 0.000 0.443 35 T N 3.099 117.872 114.554 0.366 0.000 2.895 35 T HA 0.872 5.219 4.350 -0.005 0.000 0.283 35 T C -0.433 174.459 174.700 0.321 0.000 1.014 35 T CA -0.779 61.579 62.100 0.431 0.000 1.037 35 T CB 1.752 70.983 68.868 0.605 0.000 1.006 35 T HN 0.205 nan 8.240 nan 0.000 0.468 36 V N 2.704 122.800 119.914 0.303 0.000 2.524 36 V HA 0.509 4.625 4.120 -0.005 0.000 0.297 36 V C -0.246 175.956 176.094 0.180 0.000 1.035 36 V CA -0.929 61.488 62.300 0.196 0.000 0.867 36 V CB 1.618 33.543 31.823 0.169 0.000 1.004 36 V HN 0.878 nan 8.190 nan 0.000 0.426 37 R N 5.170 125.727 120.500 0.095 0.000 2.310 37 R HA 0.636 4.973 4.340 -0.005 0.000 0.324 37 R C -1.112 175.213 176.300 0.042 0.000 0.955 37 R CA -0.626 55.509 56.100 0.058 0.000 0.830 37 R CB 1.590 31.857 30.300 -0.055 0.000 1.154 37 R HN 0.498 nan 8.270 nan 0.000 0.458 38 I N 2.541 123.146 120.570 0.059 0.000 2.339 38 I HA 0.257 4.424 4.170 -0.005 0.000 0.290 38 I C 0.206 176.338 176.117 0.026 0.000 0.994 38 I CA -0.381 60.944 61.300 0.041 0.000 1.191 38 I CB 1.420 39.452 38.000 0.053 0.000 1.343 38 I HN 0.627 nan 8.210 nan 0.000 0.458 39 E N 5.444 125.651 120.200 0.012 0.000 2.151 39 E HA 0.300 4.647 4.350 -0.005 0.000 0.275 39 E C -0.956 175.645 176.600 0.002 0.000 0.936 39 E CA -0.600 55.802 56.400 0.004 0.000 0.777 39 E CB 1.580 31.278 29.700 -0.002 0.000 1.108 39 E HN 0.656 nan 8.360 nan 0.000 0.401 40 D N 1.747 122.146 120.400 -0.001 0.000 2.506 40 D HA 0.013 4.650 4.640 -0.005 0.000 0.272 40 D C 0.773 177.070 176.300 -0.005 0.000 1.214 40 D CA -0.406 53.592 54.000 -0.005 0.000 1.067 40 D CB 0.576 41.370 40.800 -0.010 0.000 1.117 40 D HN 0.289 nan 8.370 nan 0.000 0.578 41 S N -1.820 113.876 115.700 -0.006 0.000 2.603 41 S HA -0.048 4.418 4.470 -0.005 0.000 0.229 41 S C 0.215 174.811 174.600 -0.007 0.000 0.972 41 S CA 0.176 58.372 58.200 -0.006 0.000 0.935 41 S CB -0.312 62.884 63.200 -0.006 0.000 0.769 41 S HN 0.410 nan 8.310 nan 0.000 0.536 42 D N 0.241 120.636 120.400 -0.008 0.000 2.469 42 D HA 0.322 4.959 4.640 -0.005 0.000 0.215 42 D C 1.456 177.753 176.300 -0.006 0.000 1.154 42 D CA 0.620 54.615 54.000 -0.008 0.000 0.832 42 D CB 0.573 41.366 40.800 -0.011 0.000 1.008 42 D HN 0.480 nan 8.370 nan 0.000 0.506 43 G N 0.810 109.607 108.800 -0.005 0.000 2.241 43 G HA2 -0.248 3.708 3.960 -0.005 0.000 0.244 43 G HA3 -0.248 3.708 3.960 -0.005 0.000 0.244 43 G C 0.725 175.623 174.900 -0.002 0.000 0.998 43 G CA 0.140 45.238 45.100 -0.003 0.000 0.621 43 G HN 0.603 nan 8.290 nan 0.000 0.519 44 A N 0.048 122.866 122.820 -0.005 0.000 2.445 44 A HA 0.628 4.945 4.320 -0.005 0.000 0.242 44 A C 0.477 178.061 177.584 0.001 0.000 1.075 44 A CA 1.494 53.528 52.037 -0.004 0.000 0.777 44 A CB 0.423 19.415 19.000 -0.012 0.000 1.013 44 A HN 0.856 nan 8.150 nan 0.000 0.493 45 T N 1.482 116.041 114.554 0.009 0.000 2.881 45 T HA 0.564 4.911 4.350 -0.005 0.000 0.291 45 T C 0.238 174.960 174.700 0.038 0.000 0.990 45 T CA 0.172 62.285 62.100 0.021 0.000 0.976 45 T CB 1.472 70.353 68.868 0.020 0.000 0.970 45 T HN 1.050 nan 8.240 nan 0.000 0.438 46 G N 2.205 111.035 108.800 0.051 0.000 2.356 46 G HA2 0.582 4.539 3.960 -0.005 0.000 0.298 46 G HA3 0.582 4.539 3.960 -0.005 0.000 0.298 46 G C -0.860 174.140 174.900 0.166 0.000 1.145 46 G CA -0.456 44.691 45.100 0.079 0.000 0.850 46 G HN 0.604 nan 8.290 nan 0.000 0.487 47 L N 2.345 123.728 121.223 0.267 0.000 2.309 47 L HA 0.865 5.202 4.340 -0.005 0.000 0.282 47 L C 0.337 177.493 176.870 0.476 0.000 1.036 47 L CA -0.301 54.789 54.840 0.416 0.000 0.806 47 L CB 1.566 43.952 42.059 0.545 0.000 1.220 47 L HN 0.640 nan 8.230 nan 0.000 0.429 48 G N 3.565 112.594 108.800 0.382 0.000 2.659 48 G HA2 0.658 4.615 3.960 -0.005 0.000 0.296 48 G HA3 0.658 4.615 3.960 -0.005 0.000 0.296 48 G C -2.101 172.994 174.900 0.326 0.000 1.369 48 G CA -0.317 44.936 45.100 0.255 0.000 0.937 48 G HN 0.871 nan 8.290 nan 0.000 0.485 49 Y N -1.979 118.419 120.300 0.164 0.000 2.702 49 Y HA 0.837 5.384 4.550 -0.005 0.000 0.336 49 Y C -0.592 175.405 175.900 0.162 0.000 1.203 49 Y CA -1.009 57.194 58.100 0.172 0.000 1.072 49 Y CB 1.364 39.935 38.460 0.185 0.000 1.327 49 Y HN 0.841 nan 8.280 nan 0.000 0.456 50 T N 0.505 115.308 114.554 0.416 0.000 2.754 50 T HA 0.768 5.115 4.350 -0.005 0.000 0.296 50 T C -2.099 172.846 174.700 0.408 0.000 1.205 50 T CA -0.394 61.889 62.100 0.305 0.000 1.009 50 T CB 1.411 70.337 68.868 0.098 0.000 1.368 50 T HN 1.217 nan 8.240 nan 0.000 0.509 51 Y N -1.161 119.274 120.300 0.224 0.000 2.670 51 Y HA 0.792 5.338 4.550 -0.005 0.000 0.334 51 Y C -0.477 175.535 175.900 0.188 0.000 1.185 51 Y CA -0.773 57.477 58.100 0.250 0.000 1.053 51 Y CB 1.027 39.696 38.460 0.347 0.000 1.298 51 Y HN 0.839 nan 8.280 nan 0.000 0.459 52 T N -0.967 113.769 114.554 0.303 0.000 2.804 52 T HA 0.725 5.072 4.350 -0.005 0.000 0.290 52 T C -1.120 173.779 174.700 0.333 0.000 1.099 52 T CA -0.432 61.782 62.100 0.190 0.000 1.011 52 T CB 1.266 70.236 68.868 0.170 0.000 1.291 52 T HN 1.563 nan 8.240 nan 0.000 0.523 53 V N -0.068 119.984 119.914 0.230 0.000 2.376 53 V HA 0.627 4.743 4.120 -0.005 0.000 0.287 53 V C 0.399 176.599 176.094 0.177 0.000 1.015 53 V CA -0.323 62.111 62.300 0.223 0.000 0.834 53 V CB -0.421 31.484 31.823 0.137 0.000 1.001 53 V HN 1.169 nan 8.190 nan 0.000 0.428 54 N N 2.134 120.892 118.700 0.097 0.000 2.157 54 N HA -0.230 4.507 4.740 -0.005 0.000 0.216 54 N C 0.031 175.318 175.510 -0.372 0.000 0.367 54 N CA 2.157 55.137 53.050 -0.117 0.000 4.226 54 N CB -0.979 37.536 38.487 0.046 0.000 0.776 54 N HN 0.930 nan 8.380 nan 0.000 0.227 55 H N -2.037 117.098 119.070 0.107 0.000 2.869 55 H HA 0.570 5.122 4.556 -0.005 0.000 0.342 55 H C 1.082 176.473 175.328 0.105 0.000 1.250 55 H CA 0.239 56.338 56.048 0.085 0.000 1.217 55 H CB 1.489 31.292 29.762 0.069 0.000 1.917 55 H HN 0.469 nan 8.280 nan 0.000 0.586 56 G N -0.892 108.023 108.800 0.191 0.000 2.205 56 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.261 56 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.261 56 G C 1.410 176.360 174.900 0.083 0.000 0.980 56 G CA 0.803 45.952 45.100 0.082 0.000 0.632 56 G HN 1.011 nan 8.290 nan 0.000 0.533 57 G N 0.920 109.774 108.800 0.090 0.000 2.459 57 G HA2 0.167 4.124 3.960 -0.005 0.000 0.217 57 G HA3 0.167 4.124 3.960 -0.005 0.000 0.217 57 G C 2.060 176.981 174.900 0.035 0.000 1.183 57 G CA 2.892 48.036 45.100 0.074 0.000 0.776 57 G HN 1.626 nan 8.290 nan 0.000 0.552 58 A N 1.086 123.911 122.820 0.009 0.000 1.940 58 A HA 0.190 4.507 4.320 -0.005 0.000 0.219 58 A C 2.802 180.377 177.584 -0.015 0.000 1.176 58 A CA 2.397 54.428 52.037 -0.010 0.000 0.631 58 A CB -0.752 18.238 19.000 -0.016 0.000 0.814 58 A HN 0.850 nan 8.150 nan 0.000 0.446 59 A N -0.604 122.198 122.820 -0.030 0.000 1.877 59 A HA -0.001 4.316 4.320 -0.005 0.000 0.216 59 A C 2.253 179.826 177.584 -0.019 0.000 1.186 59 A CA 1.819 53.822 52.037 -0.057 0.000 0.620 59 A CB -0.964 17.941 19.000 -0.159 0.000 0.822 59 A HN 0.388 nan 8.150 nan 0.000 0.443 60 V N -0.091 119.836 119.914 0.022 0.000 2.261 60 V HA -0.251 3.866 4.120 -0.005 0.000 0.246 60 V C 3.096 179.212 176.094 0.037 0.000 1.047 60 V CA 2.022 64.353 62.300 0.052 0.000 1.015 60 V CB -1.349 30.526 31.823 0.088 0.000 0.642 60 V HN 0.623 nan 8.190 nan 0.000 0.446 61 A N -0.687 122.154 122.820 0.035 0.000 1.917 61 A HA -0.172 4.144 4.320 -0.005 0.000 0.219 61 A C 1.701 179.292 177.584 0.011 0.000 1.182 61 A CA 2.089 54.142 52.037 0.027 0.000 0.633 61 A CB -0.877 18.129 19.000 0.009 0.000 0.819 61 A HN 0.542 nan 8.150 nan 0.000 0.448 65 D N 0.640 121.049 120.400 0.015 0.000 2.149 65 D HA -0.144 4.492 4.640 -0.005 0.000 0.198 65 D C 1.932 178.234 176.300 0.004 0.000 0.990 65 D CA 1.516 55.521 54.000 0.008 0.000 0.839 65 D CB 0.246 41.047 40.800 0.001 0.000 0.948 65 D HN 0.274 nan 8.370 nan 0.000 0.460 66 K N -0.258 120.143 120.400 0.001 0.000 2.313 66 K HA 0.088 4.404 4.320 -0.005 0.000 0.197 66 K C 1.124 177.724 176.600 0.000 0.000 1.061 66 K CA 0.513 56.799 56.287 -0.001 0.000 0.980 66 K CB 0.348 32.845 32.500 -0.005 0.000 0.888 66 K HN 0.243 nan 8.250 nan 0.000 0.502 67 D N 0.627 121.028 120.400 0.001 0.000 2.414 67 D HA 0.075 4.712 4.640 -0.005 0.000 0.237 67 D C 2.059 178.363 176.300 0.007 0.000 0.975 67 D CA 0.437 54.439 54.000 0.002 0.000 0.917 67 D CB 0.279 41.077 40.800 -0.002 0.000 1.061 67 D HN -0.009 nan 8.370 nan 0.000 0.480 68 L N 1.134 122.361 121.223 0.006 0.000 2.156 68 L HA 0.010 4.346 4.340 -0.005 0.000 0.208 68 L C 2.680 179.560 176.870 0.017 0.000 1.095 68 L CA 0.432 55.279 54.840 0.010 0.000 0.770 68 L CB -0.362 41.701 42.059 0.007 0.000 0.914 68 L HN -0.033 nan 8.230 nan 0.000 0.439 69 R N 1.202 121.712 120.500 0.016 0.000 2.134 69 R HA -0.215 4.122 4.340 -0.005 0.000 0.248 69 R C 2.093 178.403 176.300 0.016 0.000 1.143 69 R CA 2.045 58.154 56.100 0.016 0.000 0.957 69 R CB -0.749 29.558 30.300 0.012 0.000 0.867 69 R HN 0.351 nan 8.270 nan 0.000 0.441 70 G N -0.642 108.167 108.800 0.015 0.000 2.535 70 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.218 70 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.218 70 G C 1.136 176.049 174.900 0.022 0.000 1.122 70 G CA 0.800 45.909 45.100 0.016 0.000 0.769 70 G HN 0.472 nan 8.290 nan 0.000 0.549 71 C N -0.325 118.992 119.300 0.027 0.000 2.799 71 C HA 0.450 4.907 4.460 -0.005 0.000 0.267 71 C C 2.360 177.370 174.990 0.034 0.000 1.257 71 C CA -0.238 58.802 59.018 0.036 0.000 1.702 71 C CB -0.622 27.145 27.740 0.045 0.000 1.934 71 C HN 0.412 nan 8.230 nan 0.000 0.594 72 L N -0.463 120.777 121.223 0.027 0.000 2.347 72 L HA 0.233 4.570 4.340 -0.005 0.000 0.196 72 L C 0.641 177.522 176.870 0.019 0.000 1.072 72 L CA 0.370 55.226 54.840 0.026 0.000 0.817 72 L CB -0.464 41.612 42.059 0.028 0.000 1.029 72 L HN 0.097 nan 8.230 nan 0.000 0.478 73 L N 1.936 123.169 121.223 0.016 0.000 2.654 73 L HA 0.042 4.378 4.340 -0.005 0.000 0.271 73 L C 1.132 178.008 176.870 0.010 0.000 1.169 73 L CA 0.835 55.681 54.840 0.011 0.000 0.947 73 L CB -0.301 41.763 42.059 0.009 0.000 1.232 73 L HN 0.552 nan 8.230 nan 0.000 0.486 74 G N 2.284 111.089 108.800 0.008 0.000 2.175 74 G HA2 -0.203 3.753 3.960 -0.005 0.000 0.244 74 G HA3 -0.203 3.753 3.960 -0.005 0.000 0.244 74 G C 0.265 175.170 174.900 0.008 0.000 0.982 74 G CA -0.078 45.026 45.100 0.007 0.000 0.641 74 G HN 0.905 nan 8.290 nan 0.000 0.527 75 A N -0.048 122.778 122.820 0.010 0.000 2.293 75 A HA 0.598 4.915 4.320 -0.005 0.000 0.302 75 A C 0.155 177.742 177.584 0.005 0.000 1.119 75 A CA 0.181 52.225 52.037 0.012 0.000 0.823 75 A CB 0.671 19.683 19.000 0.020 0.000 1.097 75 A HN 0.330 nan 8.150 nan 0.000 0.491 76 D N 1.862 122.263 120.400 0.002 0.000 2.346 76 D HA 0.289 4.926 4.640 -0.005 0.000 0.260 76 D C 1.138 177.429 176.300 -0.015 0.000 1.252 76 D CA 0.679 54.675 54.000 -0.007 0.000 0.895 76 D CB 1.082 41.878 40.800 -0.007 0.000 1.097 76 D HN 0.486 nan 8.370 nan 0.000 0.489 77 A N 4.651 127.458 122.820 -0.023 0.000 2.209 77 A HA -0.093 4.224 4.320 -0.005 0.000 0.212 77 A C 1.664 179.203 177.584 -0.075 0.000 1.158 77 A CA 0.658 52.673 52.037 -0.038 0.000 0.742 77 A CB -0.038 18.944 19.000 -0.031 0.000 0.790 77 A HN 0.532 nan 8.150 nan 0.000 0.472 78 E N -0.059 120.099 120.200 -0.071 0.000 2.442 78 E HA -0.027 4.320 4.350 -0.005 0.000 0.195 78 E C 0.283 176.816 176.600 -0.112 0.000 1.030 78 E CA 0.363 56.702 56.400 -0.101 0.000 0.869 78 E CB 0.029 29.687 29.700 -0.070 0.000 0.857 78 E HN 0.727 nan 8.360 nan 0.000 0.505 79 Q N 0.819 120.576 119.800 -0.071 0.000 2.963 79 Q HA 0.253 4.590 4.340 -0.005 0.000 0.262 79 Q C 1.167 177.139 176.000 -0.046 0.000 1.318 79 Q CA -0.253 55.521 55.803 -0.047 0.000 1.089 79 Q CB 0.340 29.074 28.738 -0.006 0.000 1.424 79 Q HN 0.193 nan 8.270 nan 0.000 0.560 80 I N 0.033 120.525 120.570 -0.131 0.000 2.226 80 I HA -0.274 3.892 4.170 -0.005 0.000 0.245 80 I C 2.173 178.330 176.117 0.066 0.000 1.100 80 I CA 0.973 62.201 61.300 -0.119 0.000 1.374 80 I CB 0.062 37.791 38.000 -0.453 0.000 1.057 80 I HN 0.462 nan 8.210 nan 0.000 0.413 81 E N 1.650 121.889 120.200 0.065 0.000 2.077 81 E HA -0.276 4.070 4.350 -0.005 0.000 0.193 81 E C 2.001 178.720 176.600 0.199 0.000 0.989 81 E CA 1.621 58.105 56.400 0.140 0.000 0.800 81 E CB -0.098 29.653 29.700 0.086 0.000 0.746 81 E HN 0.255 nan 8.360 nan 0.000 0.452 82 K N 0.250 120.732 120.400 0.137 0.000 2.063 82 K HA -0.087 4.230 4.320 -0.005 0.000 0.208 82 K C 2.021 178.729 176.600 0.181 0.000 1.048 82 K CA 1.752 58.126 56.287 0.145 0.000 0.928 82 K CB -0.405 32.148 32.500 0.088 0.000 0.713 82 K HN 0.235 nan 8.250 nan 0.000 0.442 83 I N -0.734 119.930 120.570 0.157 0.000 2.315 83 I HA -0.206 3.961 4.170 -0.005 0.000 0.248 83 I C 2.062 178.307 176.117 0.213 0.000 1.117 83 I CA 1.091 62.481 61.300 0.151 0.000 1.404 83 I CB -0.321 37.739 38.000 0.100 0.000 1.071 83 I HN 0.359 nan 8.210 nan 0.000 0.419 84 W N 1.802 123.169 121.300 0.111 0.000 2.335 84 W HA -0.250 4.407 4.660 -0.006 0.000 0.311 84 W C 2.730 179.368 176.519 0.197 0.000 1.213 84 W CA 1.440 58.871 57.345 0.142 0.000 1.274 84 W CB -0.036 29.496 29.460 0.120 0.000 1.148 84 W HN 0.071 nan 8.180 nan 0.000 0.498 85 Q N 0.407 120.549 119.800 0.571 0.000 2.084 85 Q HA -0.117 4.220 4.340 -0.005 0.000 0.202 85 Q C 1.717 178.014 176.000 0.496 0.000 0.978 85 Q CA 1.539 57.682 55.803 0.566 0.000 0.844 85 Q CB -1.582 27.467 28.738 0.518 0.000 0.898 85 Q HN 0.375 nan 8.270 nan 0.000 0.426 89 W N 2.438 123.816 121.300 0.131 0.000 2.518 89 W HA 0.101 4.757 4.660 -0.006 0.000 0.273 89 W C 2.549 179.078 176.519 0.016 0.000 1.247 89 W CA 1.629 59.005 57.345 0.052 0.000 1.288 89 W CB -0.494 29.032 29.460 0.110 0.000 1.107 89 W HN -0.174 nan 8.180 nan 0.000 0.586 90 R N 0.709 121.321 120.500 0.186 0.000 2.075 90 R HA -0.081 4.256 4.340 -0.005 0.000 0.232 90 R C 1.382 177.712 176.300 0.051 0.000 1.126 90 R CA 1.242 57.409 56.100 0.112 0.000 0.963 90 R CB -0.477 29.863 30.300 0.068 0.000 0.858 90 R HN 0.196 nan 8.270 nan 0.000 0.435 91 L N 0.522 121.721 121.223 -0.041 0.000 2.791 91 L HA 0.084 4.421 4.340 -0.005 0.000 0.239 91 L C 1.654 178.411 176.870 -0.188 0.000 1.203 91 L CA -0.286 54.498 54.840 -0.092 0.000 1.002 91 L CB -0.078 41.903 42.059 -0.131 0.000 1.295 91 L HN 0.350 nan 8.230 nan 0.000 0.504 92 H N 0.426 119.340 119.070 -0.261 0.000 2.333 92 H HA -0.158 4.394 4.556 -0.006 0.000 0.302 92 H C 0.216 175.442 175.328 -0.171 0.000 1.075 92 H CA 0.781 56.592 56.048 -0.395 0.000 1.348 92 H CB 0.138 29.676 29.762 -0.373 0.000 1.393 92 H HN 0.254 nan 8.280 nan 0.000 0.509 93 Y N 0.891 121.217 120.300 0.044 0.000 2.677 93 Y HA 0.181 4.728 4.550 -0.004 0.000 0.335 93 Y C 0.996 176.855 175.900 -0.068 0.000 1.162 93 Y CA 0.972 59.090 58.100 0.030 0.000 1.483 93 Y CB -0.117 38.380 38.460 0.061 0.000 1.209 93 Y HN 0.452 nan 8.280 nan 0.000 0.528 94 A N 3.100 125.689 122.820 -0.385 0.000 3.383 94 A HA -0.255 4.061 4.320 -0.005 0.000 0.264 94 A C 1.175 178.646 177.584 -0.189 0.000 1.154 94 A CA 1.459 53.356 52.037 -0.234 0.000 1.179 94 A CB -2.207 16.785 19.000 -0.012 0.000 1.133 94 A HN 1.195 nan 8.150 nan 0.000 0.933 95 G N -1.960 106.672 108.800 -0.280 0.000 3.157 95 G HA2 0.479 4.436 3.960 -0.005 0.000 0.206 95 G HA3 0.479 4.436 3.960 -0.005 0.000 0.206 95 G C 0.484 175.109 174.900 -0.459 0.000 1.903 95 G CA 0.509 45.422 45.100 -0.313 0.000 0.771 95 G HN 1.484 nan 8.290 nan 0.000 0.750 96 R N 0.272 120.311 120.500 -0.768 0.000 3.205 96 R HA -0.032 4.305 4.340 -0.005 0.000 0.249 96 R C 0.279 176.418 176.300 -0.268 0.000 0.937 96 R CA 0.839 56.422 56.100 -0.862 0.000 0.641 96 R CB -1.672 28.090 30.300 -0.898 0.000 1.114 96 R HN 2.234 nan 8.270 nan 0.000 0.451 97 G N -1.360 107.355 108.800 -0.142 0.000 2.353 97 G HA2 0.404 4.361 3.960 -0.005 0.000 0.615 97 G HA3 0.404 4.361 3.960 -0.005 0.000 0.615 97 G C 0.311 175.217 174.900 0.010 0.000 1.280 97 G CA 0.041 45.184 45.100 0.072 0.000 1.000 97 G HN 1.461 nan 8.290 nan 0.000 0.516 98 G N -1.486 107.359 108.800 0.075 0.000 2.698 98 G HA2 0.028 3.985 3.960 -0.005 0.000 0.233 98 G HA3 0.028 3.985 3.960 -0.005 0.000 0.233 98 G C 0.615 175.418 174.900 -0.161 0.000 1.352 98 G CA 1.030 46.117 45.100 -0.022 0.000 0.879 98 G HN 2.118 nan 8.290 nan 0.000 0.567 99 H N -0.012 118.990 119.070 -0.113 0.000 2.466 99 H HA 0.027 4.580 4.556 -0.005 0.000 0.297 99 H C 2.942 178.210 175.328 -0.101 0.000 1.113 99 H CA 3.088 59.067 56.048 -0.115 0.000 1.273 99 H CB -0.375 29.348 29.762 -0.065 0.000 1.371 99 H HN 0.904 nan 8.280 nan 0.000 0.528 100 A N 0.245 123.069 122.820 0.006 0.000 1.940 100 A HA -0.236 4.081 4.320 -0.005 0.000 0.219 100 A C 2.545 180.098 177.584 -0.050 0.000 1.176 100 A CA 2.126 54.136 52.037 -0.043 0.000 0.631 100 A CB -1.087 17.847 19.000 -0.109 0.000 0.814 100 A HN 0.634 nan 8.150 nan 0.000 0.446 101 T N -3.418 111.110 114.554 -0.043 0.000 2.867 101 T HA -0.087 4.260 4.350 -0.005 0.000 0.268 101 T C 1.997 176.697 174.700 0.001 0.000 1.057 101 T CA 1.804 63.919 62.100 0.025 0.000 1.136 101 T CB -0.482 68.451 68.868 0.107 0.000 0.874 101 T HN 0.252 nan 8.240 nan 0.000 0.466 102 S N 1.562 117.219 115.700 -0.072 0.000 2.355 102 S HA 0.136 4.603 4.470 -0.005 0.000 0.222 102 S C 2.639 177.242 174.600 0.006 0.000 1.031 102 S CA 0.989 59.154 58.200 -0.058 0.000 0.993 102 S CB -0.902 62.233 63.200 -0.108 0.000 0.859 102 S HN 0.779 nan 8.310 nan 0.000 0.453 103 A N 1.571 124.397 122.820 0.010 0.000 1.873 103 A HA -0.125 4.192 4.320 -0.005 0.000 0.218 103 A C 2.063 179.662 177.584 0.026 0.000 1.193 103 A CA 1.549 53.602 52.037 0.026 0.000 0.629 103 A CB -0.864 18.143 19.000 0.013 0.000 0.826 103 A HN 0.504 nan 8.150 nan 0.000 0.447 104 I N -0.128 120.439 120.570 -0.005 0.000 2.226 104 I HA -0.247 3.920 4.170 -0.005 0.000 0.245 104 I C 2.694 178.857 176.117 0.077 0.000 1.100 104 I CA 1.474 62.757 61.300 -0.028 0.000 1.374 104 I CB -0.347 37.553 38.000 -0.167 0.000 1.057 104 I HN 0.247 nan 8.210 nan 0.000 0.413 105 S N 0.855 116.621 115.700 0.109 0.000 2.370 105 S HA -0.220 4.247 4.470 -0.005 0.000 0.226 105 S C 2.286 176.953 174.600 0.111 0.000 1.033 105 S CA 1.427 59.713 58.200 0.142 0.000 1.011 105 S CB -0.460 62.795 63.200 0.091 0.000 0.852 105 S HN 0.564 nan 8.310 nan 0.000 0.457 106 A N 1.233 124.108 122.820 0.091 0.000 1.883 106 A HA -0.076 4.241 4.320 -0.005 0.000 0.217 106 A C 2.380 180.048 177.584 0.140 0.000 1.186 106 A CA 1.744 53.845 52.037 0.107 0.000 0.624 106 A CB -1.026 18.054 19.000 0.133 0.000 0.822 106 A HN 0.344 nan 8.150 nan 0.000 0.444 107 V N 0.427 120.419 119.914 0.130 0.000 2.295 107 V HA -0.283 3.834 4.120 -0.005 0.000 0.246 107 V C 2.330 178.536 176.094 0.186 0.000 1.049 107 V CA 2.551 64.932 62.300 0.134 0.000 1.024 107 V CB -0.922 30.956 31.823 0.092 0.000 0.648 107 V HN 0.746 nan 8.190 nan 0.000 0.447 108 D N 0.012 120.554 120.400 0.237 0.000 2.104 108 D HA -0.194 4.443 4.640 -0.005 0.000 0.194 108 D C 1.976 178.552 176.300 0.461 0.000 0.994 108 D CA 1.640 55.864 54.000 0.374 0.000 0.830 108 D CB -0.181 40.923 40.800 0.507 0.000 0.959 108 D HN 0.440 nan 8.370 nan 0.000 0.452 109 I N 0.343 121.128 120.570 0.357 0.000 2.208 109 I HA -0.275 3.892 4.170 -0.005 0.000 0.245 109 I C 2.452 178.838 176.117 0.449 0.000 1.097 109 I CA 1.057 62.600 61.300 0.405 0.000 1.363 109 I CB -0.339 37.715 38.000 0.090 0.000 1.051 109 I HN 0.094 nan 8.210 nan 0.000 0.413 110 A N 0.959 123.963 122.820 0.308 0.000 1.902 110 A HA -0.152 4.165 4.320 -0.005 0.000 0.217 110 A C 2.292 179.997 177.584 0.202 0.000 1.181 110 A CA 1.341 53.532 52.037 0.257 0.000 0.623 110 A CB -0.811 18.306 19.000 0.195 0.000 0.818 110 A HN 0.376 nan 8.150 nan 0.000 0.443 111 L N -2.703 118.622 121.223 0.170 0.000 2.046 111 L HA -0.226 4.111 4.340 -0.005 0.000 0.208 111 L C 2.618 179.484 176.870 -0.007 0.000 1.077 111 L CA 1.412 56.276 54.840 0.039 0.000 0.747 111 L CB -0.537 41.505 42.059 -0.028 0.000 0.896 111 L HN 0.605 nan 8.230 nan 0.000 0.432 112 W N 0.490 121.894 121.300 0.174 0.000 2.388 112 W HA -0.191 4.465 4.660 -0.005 0.000 0.294 112 W C 2.411 178.921 176.519 -0.014 0.000 1.212 112 W CA 1.177 58.588 57.345 0.110 0.000 1.271 112 W CB -0.276 29.314 29.460 0.217 0.000 1.126 112 W HN 0.215 nan 8.180 nan 0.000 0.535 113 D N 0.252 120.802 120.400 0.250 0.000 2.104 113 D HA -0.219 4.418 4.640 -0.005 0.000 0.194 113 D C 2.029 178.295 176.300 -0.056 0.000 0.994 113 D CA 1.372 55.363 54.000 -0.014 0.000 0.830 113 D CB -0.388 40.379 40.800 -0.054 0.000 0.959 113 D HN -0.019 nan 8.370 nan 0.000 0.452 114 L N 0.867 122.091 121.223 0.001 0.000 2.046 114 L HA -0.100 4.237 4.340 -0.005 0.000 0.208 114 L C 2.213 179.054 176.870 -0.049 0.000 1.077 114 L CA 1.819 56.644 54.840 -0.025 0.000 0.747 114 L CB -0.617 41.435 42.059 -0.011 0.000 0.896 114 L HN 0.003 nan 8.230 nan 0.000 0.432 115 K N -1.251 119.116 120.400 -0.055 0.000 2.211 115 K HA -0.082 4.235 4.320 -0.005 0.000 0.203 115 K C 1.898 178.463 176.600 -0.058 0.000 1.050 115 K CA 1.082 57.327 56.287 -0.071 0.000 0.945 115 K CB -0.338 32.088 32.500 -0.124 0.000 0.732 115 K HN 0.465 nan 8.250 nan 0.000 0.451 116 G N 1.006 109.764 108.800 -0.069 0.000 2.421 116 G HA2 -0.135 3.822 3.960 -0.005 0.000 0.217 116 G HA3 -0.135 3.822 3.960 -0.005 0.000 0.217 116 G C 1.428 176.255 174.900 -0.121 0.000 1.143 116 G CA 0.404 45.425 45.100 -0.132 0.000 0.784 116 G HN 0.209 nan 8.290 nan 0.000 0.541 117 I N -0.251 120.258 120.570 -0.101 0.000 2.233 117 I HA -0.050 4.117 4.170 -0.005 0.000 0.243 117 I C 2.802 178.882 176.117 -0.061 0.000 1.093 117 I CA 0.709 61.961 61.300 -0.079 0.000 1.380 117 I CB -0.228 37.732 38.000 -0.067 0.000 1.067 117 I HN 0.063 nan 8.210 nan 0.000 0.413 118 R N 1.215 121.681 120.500 -0.056 0.000 2.091 118 R HA -0.152 4.185 4.340 -0.005 0.000 0.238 118 R C 2.030 178.301 176.300 -0.049 0.000 1.136 118 R CA 1.685 57.757 56.100 -0.047 0.000 0.959 118 R CB -0.166 30.106 30.300 -0.047 0.000 0.856 118 R HN 0.366 nan 8.270 nan 0.000 0.437 119 A N 0.520 123.304 122.820 -0.060 0.000 2.251 119 A HA 0.083 4.400 4.320 -0.005 0.000 0.209 119 A C 0.059 177.601 177.584 -0.070 0.000 1.187 119 A CA -0.036 51.964 52.037 -0.062 0.000 0.823 119 A CB -0.077 18.882 19.000 -0.068 0.000 0.846 119 A HN 0.417 nan 8.150 nan 0.000 0.486 120 R N -0.504 119.955 120.500 -0.068 0.000 3.188 120 R HA -0.144 4.193 4.340 -0.005 0.000 0.247 120 R C -0.246 176.004 176.300 -0.084 0.000 0.918 120 R CA 0.979 57.040 56.100 -0.064 0.000 0.629 120 R CB -2.675 27.597 30.300 -0.048 0.000 1.087 120 R HN 0.460 nan 8.270 nan 0.000 0.462 121 T N -0.420 114.065 114.554 -0.115 0.000 3.047 121 T HA 0.394 4.741 4.350 -0.005 0.000 0.340 121 T C -2.727 171.848 174.700 -0.209 0.000 1.421 121 T CA -1.579 60.427 62.100 -0.157 0.000 1.090 121 T CB 1.848 70.606 68.868 -0.183 0.000 1.292 121 T HN -0.008 nan 8.240 nan 0.000 0.480 122 P HA 0.154 nan 4.420 nan 0.000 0.268 122 P C 1.183 178.235 177.300 -0.412 0.000 1.208 122 P CA -0.282 62.708 63.100 -0.185 0.000 0.777 122 P CB 0.806 32.553 31.700 0.078 0.000 0.875 123 L N 1.501 122.362 121.223 -0.604 0.000 2.046 123 L HA -0.134 4.203 4.340 -0.005 0.000 0.208 123 L C 2.680 179.098 176.870 -0.754 0.000 1.077 123 L CA 1.535 55.796 54.840 -0.966 0.000 0.747 123 L CB -1.041 40.258 42.059 -1.267 0.000 0.896 123 L HN 0.596 nan 8.230 nan 0.000 0.432 124 W N 1.062 122.352 121.300 -0.017 0.000 2.359 124 W HA -0.192 4.465 4.660 -0.006 0.000 0.275 124 W C 1.647 178.183 176.519 0.028 0.000 1.217 124 W CA 0.859 58.280 57.345 0.128 0.000 1.196 124 W CB -0.743 28.826 29.460 0.182 0.000 1.129 124 W HN 0.171 nan 8.180 nan 0.000 0.566 125 K N 0.248 120.145 120.400 -0.838 0.000 2.166 125 K HA -0.054 4.262 4.320 -0.005 0.000 0.201 125 K C 2.162 178.520 176.600 -0.403 0.000 1.052 125 K CA 0.702 56.508 56.287 -0.802 0.000 0.969 125 K CB -0.473 31.435 32.500 -0.987 0.000 0.761 125 K HN -0.024 nan 8.250 nan 0.000 0.459 126 L N 0.770 121.726 121.223 -0.445 0.000 2.127 126 L HA -0.131 4.205 4.340 -0.005 0.000 0.211 126 L C 1.585 178.373 176.870 -0.136 0.000 1.089 126 L CA 1.720 56.374 54.840 -0.310 0.000 0.757 126 L CB -0.314 41.500 42.059 -0.409 0.000 0.899 126 L HN 0.032 nan 8.230 nan 0.000 0.434 127 F N -0.575 119.291 119.950 -0.140 0.000 2.558 127 F HA 0.278 4.802 4.527 -0.004 0.000 0.298 127 F C 2.098 177.867 175.800 -0.050 0.000 1.119 127 F CA 0.490 58.413 58.000 -0.129 0.000 1.451 127 F CB -0.530 38.379 39.000 -0.151 0.000 1.091 127 F HN 0.236 nan 8.300 nan 0.000 0.563 128 G N -1.511 107.360 108.800 0.118 0.000 3.465 128 G HA2 0.210 4.167 3.960 -0.005 0.000 0.196 128 G HA3 0.210 4.167 3.960 -0.005 0.000 0.196 128 G C 0.593 175.543 174.900 0.083 0.000 1.170 128 G CA -0.023 45.131 45.100 0.089 0.000 0.887 128 G HN 0.861 nan 8.290 nan 0.000 0.444 129 G N -0.635 108.274 108.800 0.182 0.000 3.399 129 G HA2 0.168 4.125 3.960 -0.005 0.000 0.685 129 G HA3 0.168 4.125 3.960 -0.005 0.000 0.685 129 G C -0.227 174.911 174.900 0.396 0.000 0.952 129 G CA 0.474 45.753 45.100 0.297 0.000 0.793 129 G HN 1.679 nan 8.290 nan 0.000 0.492 130 Y N 2.106 122.619 120.300 0.356 0.000 2.687 130 Y HA 0.554 5.102 4.550 -0.004 0.000 0.246 130 Y C 0.546 176.561 175.900 0.192 0.000 1.061 130 Y CA 1.030 59.261 58.100 0.218 0.000 1.400 130 Y CB 1.041 39.591 38.460 0.151 0.000 1.325 130 Y HN 0.629 nan 8.280 nan 0.000 0.498 131 D N 0.306 120.717 120.400 0.019 0.000 2.764 131 D HA 0.253 4.890 4.640 -0.005 0.000 0.227 131 D C -2.435 173.662 176.300 -0.339 0.000 1.347 131 D CA -2.029 51.832 54.000 -0.231 0.000 0.953 131 D CB 2.284 42.898 40.800 -0.309 0.000 1.476 131 D HN 0.078 nan 8.370 nan 0.000 0.585 132 P HA -0.024 nan 4.420 nan 0.000 0.230 132 P C 0.326 177.318 177.300 -0.514 0.000 1.158 132 P CA 0.163 62.640 63.100 -1.038 0.000 0.769 132 P CB 0.443 31.232 31.700 -1.520 0.000 0.807 133 V N 1.979 121.697 119.914 -0.326 0.000 2.372 133 V HA 0.121 4.238 4.120 -0.005 0.000 0.261 133 V C 0.416 176.434 176.094 -0.127 0.000 1.055 133 V CA -0.348 61.833 62.300 -0.197 0.000 0.930 133 V CB 1.201 32.935 31.823 -0.149 0.000 1.031 133 V HN -0.197 nan 8.190 nan 0.000 0.479 134 V N 8.307 128.158 119.914 -0.106 0.000 2.417 134 V HA 0.416 4.533 4.120 -0.005 0.000 0.291 134 V C -1.960 174.121 176.094 -0.021 0.000 1.024 134 V CA -1.909 60.361 62.300 -0.049 0.000 0.861 134 V CB 2.049 33.851 31.823 -0.036 0.000 0.985 134 V HN 0.675 nan 8.190 nan 0.000 0.436 135 P HA 0.272 nan 4.420 nan 0.000 0.271 135 P C -0.691 176.697 177.300 0.146 0.000 1.218 135 P CA 0.179 63.289 63.100 0.017 0.000 0.780 135 P CB 1.610 33.212 31.700 -0.163 0.000 0.901 136 V N 0.238 120.302 119.914 0.251 0.000 3.160 136 V HA 0.834 4.951 4.120 -0.005 0.000 0.310 136 V C -1.260 175.074 176.094 0.400 0.000 1.181 136 V CA -1.109 61.359 62.300 0.280 0.000 1.047 136 V CB 1.853 33.775 31.823 0.166 0.000 1.068 136 V HN 0.700 nan 8.190 nan 0.000 0.441 137 Y N -0.256 120.131 120.300 0.146 0.000 2.571 137 Y HA 0.949 5.496 4.550 -0.005 0.000 0.341 137 Y C -0.512 175.067 175.900 -0.535 0.000 1.076 137 Y CA -0.995 57.020 58.100 -0.141 0.000 1.029 137 Y CB 1.307 39.594 38.460 -0.288 0.000 1.308 137 Y HN 1.162 nan 8.280 nan 0.000 0.461 138 A N 1.558 123.821 122.820 -0.929 0.000 2.276 138 A HA 0.718 5.034 4.320 -0.005 0.000 0.316 138 A C 0.091 177.225 177.584 -0.749 0.000 1.229 138 A CA -0.310 50.819 52.037 -1.513 0.000 0.851 138 A CB 0.036 17.405 19.000 -2.719 0.000 1.165 138 A HN 1.447 nan 8.150 nan 0.000 0.513 139 G N 1.810 110.317 108.800 -0.487 0.000 2.468 139 G HA2 0.509 4.466 3.960 -0.005 0.000 0.320 139 G HA3 0.509 4.466 3.960 -0.005 0.000 0.320 139 G C 0.255 175.116 174.900 -0.066 0.000 1.137 139 G CA 0.163 45.202 45.100 -0.101 0.000 0.984 139 G HN 1.058 nan 8.290 nan 0.000 0.462 140 G N 1.073 109.897 108.800 0.040 0.000 2.444 140 G HA2 0.474 4.430 3.960 -0.005 0.000 0.268 140 G HA3 0.474 4.430 3.960 -0.005 0.000 0.268 140 G C 0.209 175.158 174.900 0.082 0.000 1.203 140 G CA -0.694 44.502 45.100 0.159 0.000 0.835 140 G HN 0.659 nan 8.290 nan 0.000 0.543 141 I N 1.599 122.208 120.570 0.064 0.000 2.802 141 I HA 0.151 4.318 4.170 -0.005 0.000 0.307 141 I C -0.310 175.832 176.117 0.041 0.000 1.232 141 I CA -0.417 60.908 61.300 0.041 0.000 1.060 141 I CB 0.489 38.500 38.000 0.019 0.000 1.866 141 I HN 0.544 nan 8.210 nan 0.000 0.568 142 D N 1.147 121.573 120.400 0.043 0.000 2.615 142 D HA 0.022 4.658 4.640 -0.005 0.000 0.236 142 D C 1.452 177.762 176.300 0.017 0.000 1.233 142 D CA -0.425 53.592 54.000 0.027 0.000 0.829 142 D CB 0.620 41.438 40.800 0.031 0.000 1.024 142 D HN 0.217 nan 8.370 nan 0.000 0.490 143 L N 0.373 121.606 121.223 0.017 0.000 2.131 143 L HA -0.000 4.336 4.340 -0.005 0.000 0.210 143 L C 1.609 178.483 176.870 0.007 0.000 1.092 143 L CA 1.841 56.686 54.840 0.009 0.000 0.759 143 L CB -0.241 41.820 42.059 0.004 0.000 0.903 143 L HN 0.096 nan 8.230 nan 0.000 0.435 144 E N -1.136 119.069 120.200 0.008 0.000 2.479 144 E HA 0.046 4.393 4.350 -0.005 0.000 0.193 144 E C -0.043 176.556 176.600 -0.002 0.000 1.049 144 E CA -0.396 56.007 56.400 0.005 0.000 0.870 144 E CB 0.273 29.979 29.700 0.010 0.000 0.944 144 E HN 0.160 nan 8.360 nan 0.000 0.492 145 L N 2.134 123.354 121.223 -0.006 0.000 2.410 145 L HA 0.151 4.487 4.340 -0.005 0.000 0.273 145 L C -2.277 174.577 176.870 -0.026 0.000 1.144 145 L CA -1.651 53.178 54.840 -0.018 0.000 0.863 145 L CB 0.381 42.426 42.059 -0.023 0.000 1.140 145 L HN -0.180 nan 8.230 nan 0.000 0.463 146 P HA -0.008 nan 4.420 nan 0.000 0.268 146 P C 0.969 178.237 177.300 -0.052 0.000 1.208 146 P CA -0.293 62.785 63.100 -0.036 0.000 0.777 146 P CB 0.574 32.253 31.700 -0.035 0.000 0.875 147 V N 2.276 122.157 119.914 -0.054 0.000 2.278 147 V HA -0.347 3.770 4.120 -0.005 0.000 0.251 147 V C 2.294 178.326 176.094 -0.103 0.000 1.062 147 V CA 2.725 64.981 62.300 -0.074 0.000 1.038 147 V CB -1.764 30.018 31.823 -0.068 0.000 0.646 147 V HN 0.702 nan 8.190 nan 0.000 0.447 148 A N 0.004 122.768 122.820 -0.094 0.000 1.902 148 A HA -0.257 4.060 4.320 -0.005 0.000 0.217 148 A C 1.951 179.460 177.584 -0.125 0.000 1.181 148 A CA 2.103 54.072 52.037 -0.112 0.000 0.623 148 A CB -0.664 18.286 19.000 -0.082 0.000 0.818 148 A HN 0.558 nan 8.150 nan 0.000 0.443 149 D N -0.663 119.678 120.400 -0.099 0.000 2.219 149 D HA -0.070 4.566 4.640 -0.005 0.000 0.205 149 D C 1.718 177.944 176.300 -0.123 0.000 0.970 149 D CA 0.665 54.604 54.000 -0.100 0.000 0.851 149 D CB -0.271 40.485 40.800 -0.073 0.000 0.943 149 D HN 0.339 nan 8.370 nan 0.000 0.488 150 L N 1.311 122.464 121.223 -0.118 0.000 1.976 150 L HA -0.141 4.196 4.340 -0.005 0.000 0.209 150 L C 1.917 178.685 176.870 -0.169 0.000 1.071 150 L CA 1.817 56.589 54.840 -0.115 0.000 0.746 150 L CB -0.350 41.654 42.059 -0.092 0.000 0.890 150 L HN -0.163 nan 8.230 nan 0.000 0.432 151 K N -1.298 118.951 120.400 -0.252 0.000 2.074 151 K HA -0.175 4.141 4.320 -0.005 0.000 0.209 151 K C 1.865 178.276 176.600 -0.314 0.000 1.048 151 K CA 1.970 57.981 56.287 -0.459 0.000 0.926 151 K CB -0.554 31.526 32.500 -0.700 0.000 0.713 151 K HN 0.433 nan 8.250 nan 0.000 0.444 152 T N 1.351 115.771 114.554 -0.223 0.000 2.622 152 T HA -0.238 4.109 4.350 -0.005 0.000 0.266 152 T C 1.922 176.508 174.700 -0.190 0.000 1.047 152 T CA 1.414 63.418 62.100 -0.160 0.000 1.159 152 T CB -0.245 68.544 68.868 -0.133 0.000 0.863 152 T HN 0.333 nan 8.240 nan 0.000 0.422 153 Q N 0.650 120.300 119.800 -0.251 0.000 2.112 153 Q HA -0.184 4.153 4.340 -0.005 0.000 0.206 153 Q C 2.534 178.204 176.000 -0.549 0.000 0.987 153 Q CA 1.666 57.197 55.803 -0.453 0.000 0.858 153 Q CB -0.360 28.118 28.738 -0.433 0.000 0.905 153 Q HN 0.552 nan 8.270 nan 0.000 0.420 154 A N 1.265 123.939 122.820 -0.243 0.000 1.892 154 A HA -0.261 4.056 4.320 -0.005 0.000 0.218 154 A C 1.686 179.275 177.584 0.008 0.000 1.188 154 A CA 1.998 54.025 52.037 -0.018 0.000 0.631 154 A CB -0.751 18.278 19.000 0.049 0.000 0.822 154 A HN 0.493 nan 8.150 nan 0.000 0.447 155 D N -0.555 119.840 120.400 -0.008 0.000 2.104 155 D HA -0.147 4.490 4.640 -0.005 0.000 0.194 155 D C 2.188 178.490 176.300 0.004 0.000 0.994 155 D CA 1.288 55.303 54.000 0.025 0.000 0.830 155 D CB -0.396 40.419 40.800 0.025 0.000 0.959 155 D HN 0.477 nan 8.370 nan 0.000 0.452 156 R N -0.269 120.179 120.500 -0.087 0.000 2.096 156 R HA -0.099 4.238 4.340 -0.005 0.000 0.235 156 R C 2.367 178.734 176.300 0.112 0.000 1.127 156 R CA 0.684 56.753 56.100 -0.051 0.000 0.968 156 R CB -0.362 29.847 30.300 -0.152 0.000 0.861 156 R HN 0.186 nan 8.270 nan 0.000 0.440 157 F N 1.221 121.244 119.950 0.121 0.000 2.102 157 F HA -0.152 4.372 4.527 -0.005 0.000 0.298 157 F C 2.298 178.272 175.800 0.289 0.000 1.105 157 F CA 0.940 59.087 58.000 0.245 0.000 1.239 157 F CB -0.898 38.179 39.000 0.128 0.000 0.991 157 F HN -0.063 nan 8.300 nan 0.000 0.474 158 L N -0.374 121.070 121.223 0.368 0.000 1.970 158 L HA -0.234 4.102 4.340 -0.005 0.000 0.212 158 L C 2.762 179.737 176.870 0.174 0.000 1.071 158 L CA 1.417 56.405 54.840 0.247 0.000 0.751 158 L CB -1.295 40.836 42.059 0.121 0.000 0.889 158 L HN 0.127 nan 8.230 nan 0.000 0.432 159 A N 0.389 123.285 122.820 0.126 0.000 1.958 159 A HA -0.211 4.106 4.320 -0.005 0.000 0.221 159 A C 2.158 179.790 177.584 0.081 0.000 1.178 159 A CA 1.966 54.051 52.037 0.079 0.000 0.642 159 A CB -1.275 17.758 19.000 0.054 0.000 0.816 159 A HN 0.523 nan 8.150 nan 0.000 0.453 160 G N -2.569 106.317 108.800 0.143 0.000 3.026 160 G HA2 0.371 4.328 3.960 -0.005 0.000 0.208 160 G HA3 0.371 4.328 3.960 -0.005 0.000 0.208 160 G C 1.173 176.032 174.900 -0.069 0.000 1.169 160 G CA 0.700 45.854 45.100 0.091 0.000 0.788 160 G HN 1.672 nan 8.290 nan 0.000 0.533 161 G N -0.696 108.088 108.800 -0.026 0.000 2.234 161 G HA2 -0.263 3.693 3.960 -0.005 0.000 0.235 161 G HA3 -0.263 3.693 3.960 -0.005 0.000 0.235 161 G C 0.287 175.124 174.900 -0.104 0.000 0.997 161 G CA -0.199 44.834 45.100 -0.112 0.000 0.623 161 G HN 0.265 nan 8.290 nan 0.000 0.514 162 F N 1.367 121.368 119.950 0.084 0.000 2.529 162 F HA 0.513 5.037 4.527 -0.005 0.000 0.365 162 F C 1.800 177.683 175.800 0.137 0.000 1.102 162 F CA 0.319 58.361 58.000 0.070 0.000 1.271 162 F CB 0.698 39.719 39.000 0.034 0.000 1.120 162 F HN -0.015 nan 8.300 nan 0.000 0.579 163 R N 1.935 122.577 120.500 0.237 0.000 2.659 163 R HA 0.612 4.949 4.340 -0.005 0.000 0.418 163 R C -0.894 175.108 176.300 -0.497 0.000 1.076 163 R CA -0.299 55.827 56.100 0.043 0.000 1.093 163 R CB 0.679 30.979 30.300 -0.000 0.000 1.400 163 R HN 0.564 nan 8.270 nan 0.000 0.583 164 A N 1.062 123.704 122.820 -0.297 0.000 2.532 164 A HA 0.581 4.898 4.320 -0.005 0.000 0.296 164 A C -1.142 176.339 177.584 -0.172 0.000 1.058 164 A CA -0.562 51.114 52.037 -0.600 0.000 0.729 164 A CB 1.212 19.683 19.000 -0.883 0.000 1.285 164 A HN 0.164 nan 8.150 nan 0.000 0.396 165 I N 1.435 121.964 120.570 -0.069 0.000 2.730 165 I HA 0.540 4.707 4.170 -0.005 0.000 0.298 165 I C -0.058 175.951 176.117 -0.179 0.000 1.089 165 I CA -0.635 60.637 61.300 -0.047 0.000 1.041 165 I CB 2.544 40.655 38.000 0.185 0.000 1.235 165 I HN 0.793 nan 8.210 nan 0.000 0.423 169 V N -3.313 116.570 119.914 -0.051 0.000 3.182 169 V HA 0.970 5.087 4.120 -0.005 0.000 0.308 169 V C 0.464 176.451 176.094 -0.177 0.000 1.240 169 V CA -0.094 62.184 62.300 -0.036 0.000 1.063 169 V CB 1.830 33.686 31.823 0.056 0.000 1.076 169 V HN 1.107 nan 8.190 nan 0.000 0.446 170 G N 0.604 109.347 108.800 -0.095 0.000 2.189 170 G HA2 -0.093 3.864 3.960 -0.005 0.000 0.113 170 G HA3 -0.093 3.864 3.960 -0.005 0.000 0.113 170 G C 0.006 174.904 174.900 -0.003 0.000 1.038 170 G CA -0.321 44.651 45.100 -0.213 0.000 0.704 170 G HN 0.772 nan 8.290 nan 0.000 0.490 171 R N -0.179 120.376 120.500 0.090 0.000 2.582 171 R HA 0.300 4.636 4.340 -0.005 0.000 0.271 171 R C -1.240 175.126 176.300 0.109 0.000 1.078 171 R CA -1.173 54.972 56.100 0.076 0.000 1.127 171 R CB 0.433 30.777 30.300 0.073 0.000 1.038 171 R HN -0.002 nan 8.270 nan 0.000 0.500 172 P HA -0.165 nan 4.420 nan 0.000 0.216 172 P C 0.039 177.390 177.300 0.084 0.000 1.154 172 P CA 1.505 64.650 63.100 0.074 0.000 0.865 172 P CB 0.178 31.906 31.700 0.046 0.000 0.789 173 D N -0.858 119.587 120.400 0.075 0.000 2.392 173 D HA 0.052 4.689 4.640 -0.005 0.000 0.228 173 D C 0.872 177.222 176.300 0.082 0.000 1.074 173 D CA -0.564 53.474 54.000 0.064 0.000 0.838 173 D CB 0.769 41.595 40.800 0.043 0.000 1.067 173 D HN -0.234 nan 8.370 nan 0.000 0.511 174 L N 5.079 126.350 121.223 0.081 0.000 2.263 174 L HA -0.174 4.162 4.340 -0.005 0.000 0.216 174 L C 1.963 178.877 176.870 0.073 0.000 1.111 174 L CA 1.912 56.803 54.840 0.085 0.000 0.773 174 L CB -0.517 41.542 42.059 0.001 0.000 0.906 174 L HN 0.371 nan 8.230 nan 0.000 0.439 175 K N 0.161 120.593 120.400 0.052 0.000 2.057 175 K HA -0.199 4.118 4.320 -0.005 0.000 0.207 175 K C 1.843 178.472 176.600 0.048 0.000 1.049 175 K CA 2.084 58.399 56.287 0.047 0.000 0.931 175 K CB -0.334 32.186 32.500 0.033 0.000 0.714 175 K HN 0.563 nan 8.250 nan 0.000 0.440 176 E N 0.123 120.352 120.200 0.049 0.000 2.106 176 E HA -0.146 4.201 4.350 -0.005 0.000 0.192 176 E C 1.590 178.216 176.600 0.043 0.000 0.984 176 E CA 1.204 57.627 56.400 0.038 0.000 0.806 176 E CB -0.066 29.656 29.700 0.036 0.000 0.750 176 E HN 0.393 nan 8.360 nan 0.000 0.458 177 D N 0.187 120.634 120.400 0.079 0.000 2.117 177 D HA -0.111 4.526 4.640 -0.005 0.000 0.198 177 D C 2.027 178.369 176.300 0.070 0.000 0.982 177 D CA 0.716 54.774 54.000 0.097 0.000 0.828 177 D CB -0.106 40.808 40.800 0.191 0.000 0.967 177 D HN 0.005 nan 8.370 nan 0.000 0.464 178 V N 1.573 121.540 119.914 0.088 0.000 2.490 178 V HA -0.197 3.920 4.120 -0.005 0.000 0.250 178 V C 1.803 177.880 176.094 -0.029 0.000 1.061 178 V CA 1.578 63.938 62.300 0.101 0.000 1.064 178 V CB -0.296 31.623 31.823 0.161 0.000 0.670 178 V HN 0.097 nan 8.190 nan 0.000 0.461 179 D N -0.152 120.235 120.400 -0.021 0.000 2.137 179 D HA -0.081 4.556 4.640 -0.005 0.000 0.202 179 D C 2.425 178.662 176.300 -0.105 0.000 0.970 179 D CA 1.002 54.968 54.000 -0.057 0.000 0.837 179 D CB -0.148 40.638 40.800 -0.023 0.000 0.981 179 D HN 0.395 nan 8.370 nan 0.000 0.475 180 R N 0.470 120.924 120.500 -0.076 0.000 2.066 180 R HA -0.046 4.291 4.340 -0.005 0.000 0.232 180 R C 2.457 178.678 176.300 -0.132 0.000 1.131 180 R CA 0.677 56.728 56.100 -0.082 0.000 0.955 180 R CB -0.481 29.795 30.300 -0.040 0.000 0.851 180 R HN 0.034 nan 8.270 nan 0.000 0.432 181 V N 0.368 120.186 119.914 -0.159 0.000 2.407 181 V HA -0.250 3.867 4.120 -0.005 0.000 0.248 181 V C 2.382 178.179 176.094 -0.495 0.000 1.055 181 V CA 2.029 64.190 62.300 -0.231 0.000 1.049 181 V CB -0.389 31.345 31.823 -0.148 0.000 0.662 181 V HN 0.370 nan 8.190 nan 0.000 0.455 182 S N -0.198 115.079 115.700 -0.705 0.000 2.368 182 S HA -0.182 4.284 4.470 -0.005 0.000 0.225 182 S C 2.177 176.582 174.600 -0.325 0.000 1.030 182 S CA 1.610 59.334 58.200 -0.794 0.000 0.999 182 S CB -0.319 62.559 63.200 -0.537 0.000 0.844 182 S HN 0.613 nan 8.310 nan 0.000 0.459 183 A N 1.148 123.842 122.820 -0.209 0.000 1.865 183 A HA -0.028 4.288 4.320 -0.005 0.000 0.217 183 A C 2.094 179.635 177.584 -0.072 0.000 1.191 183 A CA 1.652 53.621 52.037 -0.113 0.000 0.623 183 A CB -0.937 18.002 19.000 -0.102 0.000 0.826 183 A HN 0.522 nan 8.150 nan 0.000 0.444 184 L N -0.739 120.433 121.223 -0.085 0.000 2.201 184 L HA -0.044 4.293 4.340 -0.005 0.000 0.212 184 L C 2.459 179.321 176.870 -0.013 0.000 1.105 184 L CA 1.710 56.535 54.840 -0.026 0.000 0.775 184 L CB -0.531 41.508 42.059 -0.033 0.000 0.913 184 L HN 0.452 nan 8.230 nan 0.000 0.440 185 R N -0.336 120.133 120.500 -0.052 0.000 2.115 185 R HA -0.137 4.200 4.340 -0.005 0.000 0.226 185 R C 2.057 178.367 176.300 0.018 0.000 1.100 185 R CA 1.310 57.412 56.100 0.003 0.000 0.980 185 R CB -0.169 30.140 30.300 0.014 0.000 0.875 185 R HN 0.217 nan 8.270 nan 0.000 0.445 186 E N -1.192 119.009 120.200 0.002 0.000 2.122 186 E HA -0.075 4.272 4.350 -0.005 0.000 0.190 186 E C 1.551 178.161 176.600 0.016 0.000 0.977 186 E CA 1.081 57.491 56.400 0.016 0.000 0.820 186 E CB -0.247 29.462 29.700 0.014 0.000 0.770 186 E HN 0.523 nan 8.360 nan 0.000 0.462 187 H N -0.086 118.937 119.070 -0.078 0.000 2.293 187 H HA 0.017 4.570 4.556 -0.006 0.000 0.300 187 H C 1.788 177.035 175.328 -0.135 0.000 1.082 187 H CA 1.951 57.940 56.048 -0.098 0.000 1.308 187 H CB -0.219 29.476 29.762 -0.111 0.000 1.375 187 H HN 0.134 nan 8.280 nan 0.000 0.495 188 L N -0.665 120.441 121.223 -0.194 0.000 2.217 188 L HA 0.128 4.465 4.340 -0.005 0.000 0.211 188 L C 1.046 177.802 176.870 -0.189 0.000 1.107 188 L CA 0.447 55.053 54.840 -0.389 0.000 0.783 188 L CB -0.447 41.308 42.059 -0.507 0.000 0.919 188 L HN 0.659 nan 8.230 nan 0.000 0.442 189 G N -0.580 108.186 108.800 -0.056 0.000 2.619 189 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.686 189 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.686 189 G C -0.266 174.685 174.900 0.085 0.000 1.256 189 G CA -0.279 44.830 45.100 0.016 0.000 0.826 189 G HN -0.001 nan 8.290 nan 0.000 0.619 190 D N 0.047 120.492 120.400 0.075 0.000 2.106 190 D HA -0.129 4.508 4.640 -0.005 0.000 0.191 190 D C 2.730 179.086 176.300 0.094 0.000 0.997 190 D CA 2.471 56.521 54.000 0.084 0.000 0.834 190 D CB -0.177 40.660 40.800 0.063 0.000 0.956 190 D HN 0.893 nan 8.370 nan 0.000 0.448 191 S N -0.984 114.771 115.700 0.091 0.000 2.660 191 S HA 0.070 4.537 4.470 -0.005 0.000 0.227 191 S C 0.351 174.987 174.600 0.060 0.000 0.948 191 S CA -0.670 57.571 58.200 0.068 0.000 0.948 191 S CB -0.587 62.641 63.200 0.047 0.000 0.779 191 S HN 0.076 nan 8.310 nan 0.000 0.487 192 F N 3.608 123.541 119.950 -0.028 0.000 2.438 192 F HA 0.445 4.969 4.527 -0.005 0.000 0.356 192 F C -2.636 173.096 175.800 -0.114 0.000 1.099 192 F CA -2.410 55.552 58.000 -0.063 0.000 1.185 192 F CB 0.678 39.646 39.000 -0.052 0.000 1.115 192 F HN 0.012 nan 8.300 nan 0.000 0.526 193 P HA 0.127 nan 4.420 nan 0.000 0.269 193 P C -1.029 176.013 177.300 -0.430 0.000 1.263 193 P CA 0.143 62.873 63.100 -0.615 0.000 0.813 193 P CB 0.694 31.769 31.700 -1.041 0.000 0.868 197 D N 1.447 121.881 120.400 0.056 0.000 2.542 197 D HA 0.786 5.422 4.640 -0.005 0.000 0.252 197 D C 0.482 176.718 176.300 -0.106 0.000 1.222 197 D CA 0.240 54.265 54.000 0.042 0.000 0.895 197 D CB 2.140 43.000 40.800 0.101 0.000 1.207 197 D HN 1.098 nan 8.370 nan 0.000 0.558 198 A N 3.844 126.508 122.820 -0.260 0.000 2.218 198 A HA 0.132 4.449 4.320 -0.005 0.000 0.209 198 A C 0.982 178.339 177.584 -0.377 0.000 1.168 198 A CA 0.077 51.777 52.037 -0.562 0.000 0.804 198 A CB -0.308 17.950 19.000 -1.237 0.000 0.834 198 A HN 0.715 nan 8.150 nan 0.000 0.482 202 W N 2.814 124.101 121.300 -0.022 0.000 2.253 202 W HA 0.461 5.117 4.660 -0.007 0.000 0.348 202 W C 0.705 177.210 176.519 -0.025 0.000 1.229 202 W CA -0.133 57.199 57.345 -0.021 0.000 1.335 202 W CB 0.429 29.877 29.460 -0.020 0.000 1.165 202 W HN 0.119 nan 8.180 nan 0.000 0.631 203 T N -2.304 112.393 114.554 0.237 0.000 2.847 203 T HA 0.265 4.612 4.350 -0.005 0.000 0.279 203 T C 1.030 175.788 174.700 0.097 0.000 0.984 203 T CA -0.727 61.440 62.100 0.111 0.000 0.988 203 T CB 1.018 69.923 68.868 0.061 0.000 1.040 203 T HN 0.142 nan 8.240 nan 0.000 0.528 204 V N 1.097 121.040 119.914 0.050 0.000 2.287 204 V HA -0.173 3.944 4.120 -0.005 0.000 0.248 204 V C 2.494 178.585 176.094 -0.005 0.000 1.053 204 V CA 2.146 64.462 62.300 0.028 0.000 1.027 204 V CB -0.774 31.055 31.823 0.010 0.000 0.646 204 V HN 0.871 nan 8.190 nan 0.000 0.447 205 D N 0.400 120.790 120.400 -0.018 0.000 2.144 205 D HA -0.088 4.549 4.640 -0.005 0.000 0.200 205 D C 2.205 178.446 176.300 -0.098 0.000 0.978 205 D CA 1.595 55.566 54.000 -0.049 0.000 0.833 205 D CB -0.512 40.265 40.800 -0.038 0.000 0.961 205 D HN 0.484 nan 8.370 nan 0.000 0.470 206 G N 1.003 109.748 108.800 -0.092 0.000 2.421 206 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.216 206 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.216 206 G C 1.753 176.376 174.900 -0.461 0.000 1.171 206 G CA 1.275 46.248 45.100 -0.212 0.000 0.775 206 G HN 0.378 nan 8.290 nan 0.000 0.543 207 A N 0.834 123.507 122.820 -0.244 0.000 1.883 207 A HA -0.020 4.296 4.320 -0.005 0.000 0.217 207 A C 2.413 179.792 177.584 -0.342 0.000 1.186 207 A CA 1.462 53.343 52.037 -0.261 0.000 0.624 207 A CB -0.405 18.698 19.000 0.172 0.000 0.822 207 A HN 0.386 nan 8.150 nan 0.000 0.444 208 I N -1.148 119.305 120.570 -0.195 0.000 2.315 208 I HA -0.228 3.939 4.170 -0.005 0.000 0.248 208 I C 2.698 178.693 176.117 -0.204 0.000 1.117 208 I CA 1.589 62.795 61.300 -0.156 0.000 1.404 208 I CB -0.304 37.644 38.000 -0.088 0.000 1.071 208 I HN 0.418 nan 8.210 nan 0.000 0.419 209 R N 1.512 121.865 120.500 -0.245 0.000 2.081 209 R HA -0.166 4.171 4.340 -0.005 0.000 0.235 209 R C 2.345 178.466 176.300 -0.299 0.000 1.131 209 R CA 1.666 57.628 56.100 -0.229 0.000 0.960 209 R CB -0.268 29.903 30.300 -0.215 0.000 0.856 209 R HN 0.312 nan 8.270 nan 0.000 0.436 210 A N 0.606 123.110 122.820 -0.527 0.000 1.969 210 A HA -0.038 4.279 4.320 -0.005 0.000 0.218 210 A C 2.330 179.688 177.584 -0.377 0.000 1.169 210 A CA 1.474 53.150 52.037 -0.602 0.000 0.635 210 A CB -0.655 17.490 19.000 -1.426 0.000 0.810 210 A HN 0.565 nan 8.150 nan 0.000 0.445 211 A N -0.093 122.513 122.820 -0.357 0.000 1.902 211 A HA -0.149 4.168 4.320 -0.005 0.000 0.217 211 A C 2.253 179.780 177.584 -0.096 0.000 1.181 211 A CA 1.431 53.302 52.037 -0.277 0.000 0.623 211 A CB -0.459 18.403 19.000 -0.230 0.000 0.818 211 A HN 0.528 nan 8.150 nan 0.000 0.443 212 R N -0.627 119.819 120.500 -0.089 0.000 2.073 212 R HA -0.116 4.221 4.340 -0.005 0.000 0.234 212 R C 2.470 178.737 176.300 -0.055 0.000 1.134 212 R CA 1.283 57.355 56.100 -0.047 0.000 0.952 212 R CB -0.480 29.783 30.300 -0.062 0.000 0.850 212 R HN 0.517 nan 8.270 nan 0.000 0.433 213 A N 0.894 123.672 122.820 -0.070 0.000 1.972 213 A HA -0.086 4.230 4.320 -0.005 0.000 0.219 213 A C 1.968 179.549 177.584 -0.005 0.000 1.169 213 A CA 1.128 53.143 52.037 -0.036 0.000 0.635 213 A CB -0.271 18.716 19.000 -0.022 0.000 0.810 213 A HN 0.200 nan 8.150 nan 0.000 0.446 214 L N -1.148 120.096 121.223 0.036 0.000 2.592 214 L HA 0.143 4.480 4.340 -0.005 0.000 0.227 214 L C 2.647 179.544 176.870 0.045 0.000 1.127 214 L CA 0.347 55.285 54.840 0.162 0.000 0.884 214 L CB -0.298 41.913 42.059 0.253 0.000 1.065 214 L HN 0.374 nan 8.230 nan 0.000 0.457 215 A N 1.486 124.309 122.820 0.006 0.000 1.892 215 A HA -0.137 4.180 4.320 -0.005 0.000 0.218 215 A C 0.048 177.508 177.584 -0.206 0.000 1.188 215 A CA 1.661 53.702 52.037 0.008 0.000 0.631 215 A CB -1.675 17.324 19.000 -0.002 0.000 0.822 215 A HN 0.272 nan 8.150 nan 0.000 0.447 216 P HA -0.152 nan 4.420 nan 0.000 0.218 216 P C 0.481 177.492 177.300 -0.482 0.000 1.146 216 P CA 0.994 63.765 63.100 -0.549 0.000 0.813 216 P CB -0.182 31.055 31.700 -0.771 0.000 0.778 217 F N -1.682 118.305 119.950 0.061 0.000 2.773 217 F HA 0.153 4.677 4.527 -0.005 0.000 0.304 217 F C 0.570 176.406 175.800 0.060 0.000 1.129 217 F CA -0.719 57.318 58.000 0.061 0.000 1.378 217 F CB -1.627 37.416 39.000 0.071 0.000 1.095 217 F HN -0.092 nan 8.300 nan 0.000 0.565 218 D N 1.526 121.983 120.400 0.095 0.000 2.740 218 D HA -0.225 4.412 4.640 -0.005 0.000 0.231 218 D C -0.207 176.159 176.300 0.111 0.000 1.194 218 D CA 0.226 54.260 54.000 0.056 0.000 0.673 218 D CB -0.813 40.017 40.800 0.051 0.000 0.995 218 D HN 0.234 nan 8.370 nan 0.000 0.411 219 L N 0.789 122.114 121.223 0.171 0.000 2.453 219 L HA 0.097 4.434 4.340 -0.005 0.000 0.272 219 L C 1.906 178.866 176.870 0.150 0.000 1.182 219 L CA -0.433 54.520 54.840 0.188 0.000 0.858 219 L CB 0.569 42.796 42.059 0.279 0.000 1.120 219 L HN 0.276 nan 8.230 nan 0.000 0.474 220 H N 2.694 121.745 119.070 -0.033 0.000 2.422 220 H HA -0.107 4.447 4.556 -0.004 0.000 0.298 220 H C -0.543 174.895 175.328 0.184 0.000 1.098 220 H CA 1.704 57.728 56.048 -0.040 0.000 1.315 220 H CB 0.252 29.839 29.762 -0.292 0.000 1.382 220 H HN 0.603 nan 8.280 nan 0.000 0.523 221 W N -1.717 119.627 121.300 0.073 0.000 3.079 221 W HA 0.373 5.031 4.660 -0.003 0.000 0.329 221 W C -2.395 174.184 176.519 0.099 0.000 1.181 221 W CA -1.736 55.645 57.345 0.061 0.000 1.160 221 W CB 0.020 29.471 29.460 -0.015 0.000 1.423 221 W HN -0.239 nan 8.180 nan 0.000 0.566 222 I N 2.531 123.415 120.570 0.524 0.000 2.389 222 I HA 0.290 4.457 4.170 -0.005 0.000 0.288 222 I C -0.188 176.099 176.117 0.284 0.000 0.999 222 I CA -0.885 60.629 61.300 0.358 0.000 1.129 222 I CB 1.806 39.925 38.000 0.199 0.000 1.288 222 I HN 0.554 nan 8.210 nan 0.000 0.444 223 E N 6.227 126.591 120.200 0.273 0.000 2.191 223 E HA 0.192 4.538 4.350 -0.005 0.000 0.278 223 E C -0.522 176.095 176.600 0.029 0.000 0.972 223 E CA -0.413 56.061 56.400 0.124 0.000 0.804 223 E CB 0.867 30.711 29.700 0.240 0.000 1.110 223 E HN 0.496 nan 8.360 nan 0.000 0.394 224 E N 3.247 123.436 120.200 -0.018 0.000 2.160 224 E HA -0.190 4.157 4.350 -0.005 0.000 0.180 224 E C -1.807 174.761 176.600 -0.053 0.000 1.452 224 E CA -0.013 56.359 56.400 -0.046 0.000 0.683 224 E CB -0.400 29.265 29.700 -0.058 0.000 1.072 224 E HN 0.548 nan 8.360 nan 0.000 0.332 225 P HA -0.198 nan 4.420 nan 0.000 0.215 225 P C 0.900 178.261 177.300 0.101 0.000 1.157 225 P CA 1.469 64.654 63.100 0.143 0.000 0.874 225 P CB 0.314 32.168 31.700 0.257 0.000 0.790 226 T N -1.742 112.845 114.554 0.055 0.000 2.724 226 T HA 0.533 4.880 4.350 -0.005 0.000 0.274 226 T C -0.151 174.533 174.700 -0.026 0.000 0.984 226 T CA -1.173 60.946 62.100 0.031 0.000 1.024 226 T CB 0.378 69.279 68.868 0.054 0.000 1.320 226 T HN -0.044 nan 8.240 nan 0.000 0.555 227 I N 1.333 121.884 120.570 -0.032 0.000 2.813 227 I HA 0.328 4.495 4.170 -0.005 0.000 0.287 227 I C -1.475 174.602 176.117 -0.066 0.000 1.196 227 I CA -1.527 59.740 61.300 -0.054 0.000 1.421 227 I CB 0.480 38.452 38.000 -0.047 0.000 1.365 227 I HN 0.439 nan 8.210 nan 0.000 0.591 228 P HA -0.096 nan 4.420 nan 0.000 0.221 228 P C 0.658 177.888 177.300 -0.117 0.000 1.150 228 P CA 1.230 64.255 63.100 -0.124 0.000 0.800 228 P CB 0.049 31.646 31.700 -0.171 0.000 0.787 229 D N 0.063 120.407 120.400 -0.093 0.000 2.218 229 D HA -0.132 4.505 4.640 -0.005 0.000 0.204 229 D C 0.820 177.085 176.300 -0.060 0.000 0.976 229 D CA 1.084 55.039 54.000 -0.075 0.000 0.853 229 D CB -0.884 39.882 40.800 -0.056 0.000 0.939 229 D HN 0.196 nan 8.370 nan 0.000 0.481 230 D N 0.242 120.610 120.400 -0.053 0.000 2.470 230 D HA 0.048 4.685 4.640 -0.005 0.000 0.226 230 D C 1.063 177.335 176.300 -0.046 0.000 1.196 230 D CA -0.037 53.938 54.000 -0.041 0.000 0.979 230 D CB 0.128 40.911 40.800 -0.029 0.000 1.059 230 D HN 0.082 nan 8.370 nan 0.000 0.515 231 L N 2.681 123.875 121.223 -0.048 0.000 2.017 231 L HA -0.184 4.153 4.340 -0.005 0.000 0.208 231 L C 2.410 179.256 176.870 -0.041 0.000 1.073 231 L CA 0.687 55.496 54.840 -0.052 0.000 0.745 231 L CB -0.420 41.608 42.059 -0.051 0.000 0.894 231 L HN 0.291 nan 8.230 nan 0.000 0.432 232 V N 0.345 120.239 119.914 -0.032 0.000 2.287 232 V HA -0.241 3.876 4.120 -0.005 0.000 0.248 232 V C 2.632 178.712 176.094 -0.022 0.000 1.053 232 V CA 2.149 64.434 62.300 -0.025 0.000 1.027 232 V CB -1.340 30.471 31.823 -0.020 0.000 0.646 232 V HN 0.587 nan 8.190 nan 0.000 0.447 233 G N -0.148 108.640 108.800 -0.020 0.000 2.418 233 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.217 233 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.217 233 G C 1.464 176.357 174.900 -0.013 0.000 1.158 233 G CA 0.871 45.963 45.100 -0.013 0.000 0.771 233 G HN 0.509 nan 8.290 nan 0.000 0.545 234 N N 1.121 119.808 118.700 -0.021 0.000 2.188 234 N HA -0.092 4.645 4.740 -0.005 0.000 0.184 234 N C 2.583 178.079 175.510 -0.023 0.000 1.018 234 N CA 1.168 54.204 53.050 -0.023 0.000 0.858 234 N CB -0.259 38.203 38.487 -0.043 0.000 0.989 234 N HN 0.303 nan 8.380 nan 0.000 0.426 235 A N 1.502 124.304 122.820 -0.029 0.000 1.972 235 A HA -0.157 4.160 4.320 -0.005 0.000 0.219 235 A C 2.248 179.822 177.584 -0.018 0.000 1.169 235 A CA 1.208 53.229 52.037 -0.027 0.000 0.635 235 A CB -0.469 18.513 19.000 -0.030 0.000 0.810 235 A HN 0.259 nan 8.150 nan 0.000 0.446 236 R N -0.297 120.194 120.500 -0.015 0.000 2.092 236 R HA -0.007 4.330 4.340 -0.005 0.000 0.231 236 R C 1.815 178.111 176.300 -0.008 0.000 1.119 236 R CA 1.507 57.600 56.100 -0.012 0.000 0.970 236 R CB -0.354 29.938 30.300 -0.012 0.000 0.864 236 R HN 0.527 nan 8.270 nan 0.000 0.440 237 I N 0.302 120.870 120.570 -0.003 0.000 2.394 237 I HA -0.224 3.943 4.170 -0.005 0.000 0.251 237 I C 2.077 178.201 176.117 0.011 0.000 1.136 237 I CA 0.738 62.041 61.300 0.004 0.000 1.425 237 I CB -0.006 38.005 38.000 0.019 0.000 1.079 237 I HN 0.053 nan 8.210 nan 0.000 0.425 238 V N 0.782 120.699 119.914 0.005 0.000 2.323 238 V HA -0.228 3.889 4.120 -0.005 0.000 0.244 238 V C 2.510 178.610 176.094 0.011 0.000 1.041 238 V CA 1.759 64.065 62.300 0.009 0.000 1.025 238 V CB -0.630 31.189 31.823 -0.006 0.000 0.656 238 V HN 0.356 nan 8.190 nan 0.000 0.451 239 R N -0.099 120.402 120.500 0.001 0.000 2.120 239 R HA -0.135 4.202 4.340 -0.005 0.000 0.234 239 R C 1.960 178.263 176.300 0.004 0.000 1.123 239 R CA 1.547 57.647 56.100 -0.000 0.000 0.975 239 R CB -0.117 30.179 30.300 -0.007 0.000 0.866 239 R HN 0.615 nan 8.270 nan 0.000 0.446 240 E N -0.690 119.513 120.200 0.005 0.000 2.473 240 E HA 0.005 4.352 4.350 -0.005 0.000 0.204 240 E C 1.177 177.788 176.600 0.018 0.000 0.994 240 E CA 0.426 56.828 56.400 0.005 0.000 0.945 240 E CB 0.773 30.467 29.700 -0.009 0.000 0.990 240 E HN 0.225 nan 8.360 nan 0.000 0.493 241 S N -0.252 115.473 115.700 0.041 0.000 2.575 241 S HA 0.142 4.608 4.470 -0.005 0.000 0.215 241 S C 1.656 176.399 174.600 0.237 0.000 0.966 241 S CA 0.270 58.519 58.200 0.083 0.000 0.911 241 S CB 0.206 63.425 63.200 0.031 0.000 0.780 241 S HN 0.263 nan 8.310 nan 0.000 0.514 242 G N 0.996 109.881 108.800 0.142 0.000 2.321 242 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.287 242 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.287 242 G C -0.144 174.787 174.900 0.053 0.000 1.018 242 G CA 0.835 45.987 45.100 0.088 0.000 0.855 242 G HN 0.743 nan 8.290 nan 0.000 0.507 243 H N -1.656 117.425 119.070 0.019 0.000 2.946 243 H HA 0.618 5.170 4.556 -0.006 0.000 0.365 243 H C 0.169 175.518 175.328 0.035 0.000 1.197 243 H CA -0.136 55.936 56.048 0.040 0.000 1.131 243 H CB 1.200 31.007 29.762 0.074 0.000 1.849 243 H HN 0.089 nan 8.280 nan 0.000 0.555 244 T N 2.784 117.442 114.554 0.173 0.000 2.870 244 T HA 0.212 4.559 4.350 -0.005 0.000 0.300 244 T C 0.138 174.904 174.700 0.111 0.000 0.989 244 T CA -0.145 62.013 62.100 0.096 0.000 1.139 244 T CB -0.094 68.826 68.868 0.086 0.000 0.920 244 T HN 0.201 nan 8.240 nan 0.000 0.537 245 I N 3.410 123.989 120.570 0.014 0.000 2.354 245 I HA 0.441 4.607 4.170 -0.005 0.000 0.286 245 I C 0.434 176.463 176.117 -0.148 0.000 1.007 245 I CA -0.956 60.332 61.300 -0.020 0.000 1.167 245 I CB 0.567 38.566 38.000 -0.003 0.000 1.320 245 I HN 0.627 nan 8.210 nan 0.000 0.458 246 A N 4.936 127.597 122.820 -0.266 0.000 2.301 246 A HA 0.916 5.233 4.320 -0.005 0.000 0.312 246 A C 0.266 177.711 177.584 -0.233 0.000 1.182 246 A CA -0.271 51.512 52.037 -0.424 0.000 0.826 246 A CB 1.195 19.586 19.000 -1.015 0.000 1.134 246 A HN 0.869 nan 8.150 nan 0.000 0.501 247 G N -1.018 107.669 108.800 -0.188 0.000 2.646 247 G HA2 0.635 4.592 3.960 -0.005 0.000 0.291 247 G HA3 0.635 4.592 3.960 -0.005 0.000 0.291 247 G C 0.090 174.913 174.900 -0.129 0.000 1.445 247 G CA 0.156 45.169 45.100 -0.145 0.000 0.814 247 G HN 1.989 nan 8.290 nan 0.000 0.495 248 G N -0.472 108.234 108.800 -0.156 0.000 3.302 248 G HA2 -0.148 3.809 3.960 -0.005 0.000 0.216 248 G HA3 -0.148 3.809 3.960 -0.005 0.000 0.216 248 G C 1.013 175.909 174.900 -0.007 0.000 1.008 248 G CA 1.116 46.140 45.100 -0.127 0.000 0.852 248 G HN 1.119 nan 8.290 nan 0.000 0.485 249 E N 0.664 120.828 120.200 -0.061 0.000 2.267 249 E HA -0.073 4.274 4.350 -0.005 0.000 0.197 249 E C 1.397 177.933 176.600 -0.106 0.000 0.998 249 E CA 1.245 57.560 56.400 -0.141 0.000 0.830 249 E CB -0.184 29.163 29.700 -0.589 0.000 0.751 249 E HN 0.414 nan 8.360 nan 0.000 0.491 250 N N 0.355 118.950 118.700 -0.176 0.000 2.236 250 N HA 0.163 4.900 4.740 -0.005 0.000 0.196 250 N C -0.090 175.004 175.510 -0.693 0.000 1.114 250 N CA 0.053 52.938 53.050 -0.274 0.000 0.859 250 N CB 0.612 38.986 38.487 -0.188 0.000 0.982 250 N HN 0.186 nan 8.380 nan 0.000 0.493 251 L N 0.690 121.631 121.223 -0.470 0.000 2.349 251 L HA 0.186 4.523 4.340 -0.005 0.000 0.275 251 L C 0.625 177.361 176.870 -0.223 0.000 1.115 251 L CA 0.020 54.581 54.840 -0.465 0.000 0.820 251 L CB 0.635 42.296 42.059 -0.663 0.000 1.135 251 L HN 0.133 nan 8.230 nan 0.000 0.445 252 H N -0.314 118.797 119.070 0.068 0.000 2.923 252 H HA 0.150 4.703 4.556 -0.004 0.000 0.268 252 H C 0.054 175.501 175.328 0.197 0.000 1.148 252 H CA -0.202 55.922 56.048 0.125 0.000 1.146 252 H CB 0.921 30.725 29.762 0.070 0.000 1.607 252 H HN 0.704 nan 8.280 nan 0.000 0.566 253 T N -2.609 112.114 114.554 0.281 0.000 2.864 253 T HA 0.151 4.498 4.350 -0.005 0.000 0.299 253 T C 0.574 175.320 174.700 0.077 0.000 1.166 253 T CA -0.915 61.306 62.100 0.202 0.000 1.007 253 T CB 1.697 70.741 68.868 0.295 0.000 1.219 253 T HN 0.009 nan 8.240 nan 0.000 0.506 254 L N 0.681 121.762 121.223 -0.236 0.000 2.083 254 L HA 0.063 4.399 4.340 -0.005 0.000 0.209 254 L C 2.044 178.817 176.870 -0.163 0.000 1.083 254 L CA 1.788 56.449 54.840 -0.298 0.000 0.752 254 L CB -1.296 40.402 42.059 -0.601 0.000 0.899 254 L HN 0.817 nan 8.230 nan 0.000 0.433 255 Y N -0.435 119.926 120.300 0.103 0.000 2.224 255 Y HA -0.183 4.363 4.550 -0.007 0.000 0.289 255 Y C 2.465 178.450 175.900 0.142 0.000 1.146 255 Y CA 1.049 59.231 58.100 0.137 0.000 1.182 255 Y CB -1.115 37.416 38.460 0.117 0.000 0.983 255 Y HN 0.238 nan 8.280 nan 0.000 0.524 256 D N -0.419 120.101 120.400 0.199 0.000 2.117 256 D HA -0.170 4.467 4.640 -0.005 0.000 0.197 256 D C 2.032 178.287 176.300 -0.074 0.000 0.987 256 D CA 1.321 55.337 54.000 0.027 0.000 0.829 256 D CB -0.589 40.159 40.800 -0.087 0.000 0.961 256 D HN 0.265 nan 8.370 nan 0.000 0.460 257 F N 0.153 120.098 119.950 -0.008 0.000 2.146 257 F HA -0.136 4.388 4.527 -0.006 0.000 0.298 257 F C 2.456 178.255 175.800 -0.001 0.000 1.096 257 F CA 1.179 59.155 58.000 -0.040 0.000 1.275 257 F CB -0.463 38.487 39.000 -0.084 0.000 1.008 257 F HN 0.090 nan 8.300 nan 0.000 0.480 258 H N 0.275 119.425 119.070 0.133 0.000 2.352 258 H HA -0.147 4.407 4.556 -0.003 0.000 0.299 258 H C 2.085 177.445 175.328 0.053 0.000 1.097 258 H CA 2.168 58.268 56.048 0.087 0.000 1.311 258 H CB -0.363 29.466 29.762 0.111 0.000 1.377 258 H HN 0.018 nan 8.280 nan 0.000 0.504 259 N N 0.365 119.047 118.700 -0.029 0.000 2.084 259 N HA -0.132 4.605 4.740 -0.005 0.000 0.190 259 N C 2.073 177.502 175.510 -0.135 0.000 1.030 259 N CA 1.431 54.418 53.050 -0.105 0.000 0.849 259 N CB -0.798 37.680 38.487 -0.016 0.000 1.012 259 N HN 0.537 nan 8.380 nan 0.000 0.423 260 A N 0.897 123.643 122.820 -0.123 0.000 1.883 260 A HA -0.098 4.219 4.320 -0.005 0.000 0.217 260 A C 2.563 180.083 177.584 -0.106 0.000 1.186 260 A CA 1.556 53.513 52.037 -0.134 0.000 0.624 260 A CB -0.882 17.997 19.000 -0.201 0.000 0.822 260 A HN 0.113 nan 8.150 nan 0.000 0.444 261 V N -0.054 119.808 119.914 -0.085 0.000 2.343 261 V HA -0.252 3.865 4.120 -0.005 0.000 0.247 261 V C 2.661 178.693 176.094 -0.102 0.000 1.051 261 V CA 2.320 64.581 62.300 -0.065 0.000 1.036 261 V CB -0.819 30.994 31.823 -0.018 0.000 0.654 261 V HN 0.661 nan 8.190 nan 0.000 0.451 262 R N 0.294 120.684 120.500 -0.183 0.000 2.081 262 R HA -0.116 4.221 4.340 -0.005 0.000 0.235 262 R C 2.141 178.373 176.300 -0.114 0.000 1.131 262 R CA 1.616 57.607 56.100 -0.181 0.000 0.960 262 R CB -0.388 29.722 30.300 -0.316 0.000 0.856 262 R HN 0.485 nan 8.270 nan 0.000 0.436 263 A N -0.171 122.582 122.820 -0.111 0.000 2.167 263 A HA 0.144 4.461 4.320 -0.005 0.000 0.214 263 A C 1.329 178.877 177.584 -0.061 0.000 1.151 263 A CA 0.833 52.825 52.037 -0.076 0.000 0.735 263 A CB -0.368 18.588 19.000 -0.074 0.000 0.802 263 A HN 0.592 nan 8.150 nan 0.000 0.467 264 G N -0.035 108.727 108.800 -0.063 0.000 2.273 264 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.280 264 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.280 264 G C 0.688 175.559 174.900 -0.048 0.000 1.047 264 G CA 0.901 45.971 45.100 -0.049 0.000 0.869 264 G HN 1.343 nan 8.290 nan 0.000 0.502 265 S N -1.602 114.061 115.700 -0.061 0.000 2.605 265 S HA 0.536 5.003 4.470 -0.005 0.000 0.217 265 S C 0.470 175.030 174.600 -0.067 0.000 0.958 265 S CA 0.771 58.935 58.200 -0.061 0.000 0.919 265 S CB 0.082 63.239 63.200 -0.071 0.000 0.780 265 S HN 1.866 nan 8.310 nan 0.000 0.507 266 L N -2.852 118.330 121.223 -0.068 0.000 2.556 266 L HA 0.739 5.076 4.340 -0.005 0.000 0.257 266 L C 0.205 177.039 176.870 -0.059 0.000 0.955 266 L CA -0.212 54.584 54.840 -0.074 0.000 0.850 266 L CB 0.965 42.961 42.059 -0.105 0.000 1.398 266 L HN 0.030 nan 8.230 nan 0.000 0.412 267 T N -1.037 113.479 114.554 -0.063 0.000 3.001 267 T HA 0.482 4.829 4.350 -0.005 0.000 0.251 267 T C 0.062 174.721 174.700 -0.068 0.000 1.040 267 T CA 0.558 62.628 62.100 -0.050 0.000 0.985 267 T CB 0.156 69.004 68.868 -0.032 0.000 1.011 267 T HN 0.624 nan 8.240 nan 0.000 0.509 268 L N 1.954 123.108 121.223 -0.114 0.000 2.504 268 L HA 0.608 4.945 4.340 -0.005 0.000 0.265 268 L C -3.228 173.560 176.870 -0.137 0.000 0.975 268 L CA -2.323 52.428 54.840 -0.150 0.000 0.864 268 L CB 1.872 43.763 42.059 -0.282 0.000 1.212 268 L HN -0.226 nan 8.230 nan 0.000 0.416 269 P HA 0.176 nan 4.420 nan 0.000 0.267 269 P C -1.016 176.294 177.300 0.016 0.000 1.205 269 P CA 0.274 63.422 63.100 0.079 0.000 0.765 269 P CB 0.472 32.211 31.700 0.064 0.000 0.828 270 E N 4.823 125.099 120.200 0.126 0.000 3.374 270 E HA 0.219 4.566 4.350 -0.005 0.000 0.223 270 E C -2.467 174.247 176.600 0.191 0.000 1.210 270 E CA -2.272 54.178 56.400 0.083 0.000 0.987 270 E CB 0.772 30.486 29.700 0.023 0.000 1.322 270 E HN 0.291 nan 8.360 nan 0.000 0.404 271 P HA 0.133 nan 4.420 nan 0.000 0.276 271 P C -0.683 176.754 177.300 0.228 0.000 1.244 271 P CA -0.226 62.875 63.100 0.002 0.000 0.801 271 P CB 1.148 32.380 31.700 -0.780 0.000 1.006 272 D N 1.668 122.245 120.400 0.295 0.000 2.414 272 D HA 0.042 4.679 4.640 -0.005 0.000 0.232 272 D C 1.118 177.612 176.300 0.324 0.000 1.070 272 D CA -0.734 53.483 54.000 0.363 0.000 0.839 272 D CB 1.420 42.420 40.800 0.334 0.000 1.079 272 D HN -0.060 nan 8.370 nan 0.000 0.521 273 V N 3.914 124.035 119.914 0.345 0.000 2.546 273 V HA -0.234 3.883 4.120 -0.005 0.000 0.254 273 V C 1.885 177.990 176.094 0.019 0.000 1.076 273 V CA 2.868 65.249 62.300 0.136 0.000 1.087 273 V CB -0.282 31.338 31.823 -0.339 0.000 0.674 273 V HN 0.673 nan 8.190 nan 0.000 0.470 274 S N 0.080 115.805 115.700 0.042 0.000 2.593 274 S HA 0.018 4.485 4.470 -0.005 0.000 0.217 274 S C 1.122 175.721 174.600 -0.002 0.000 0.966 274 S CA 0.622 58.825 58.200 0.005 0.000 0.914 274 S CB -0.322 62.900 63.200 0.037 0.000 0.776 274 S HN 0.898 nan 8.310 nan 0.000 0.523 275 N N -0.308 118.419 118.700 0.047 0.000 2.104 275 N HA 0.182 4.919 4.740 -0.005 0.000 0.227 275 N C 0.830 176.417 175.510 0.128 0.000 1.321 275 N CA -0.130 52.924 53.050 0.007 0.000 0.877 275 N CB -0.630 37.798 38.487 -0.098 0.000 1.117 275 N HN 0.237 nan 8.380 nan 0.000 0.486 276 I N 0.564 121.250 120.570 0.194 0.000 2.928 276 I HA 0.343 4.510 4.170 -0.005 0.000 0.266 276 I C 1.128 177.400 176.117 0.258 0.000 1.234 276 I CA 1.216 62.652 61.300 0.227 0.000 1.483 276 I CB -0.341 37.746 38.000 0.146 0.000 1.097 276 I HN 0.501 nan 8.210 nan 0.000 0.455 277 G N -0.826 108.143 108.800 0.283 0.000 2.174 277 G HA2 0.260 4.216 3.960 -0.005 0.000 0.140 277 G HA3 0.260 4.216 3.960 -0.005 0.000 0.140 277 G C 0.755 175.935 174.900 0.467 0.000 1.031 277 G CA -0.225 45.171 45.100 0.492 0.000 0.728 277 G HN 1.133 nan 8.290 nan 0.000 0.496 278 G N -1.065 107.874 108.800 0.232 0.000 2.660 278 G HA2 -0.040 3.917 3.960 -0.005 0.000 0.215 278 G HA3 -0.040 3.917 3.960 -0.005 0.000 0.215 278 G C 0.419 175.345 174.900 0.043 0.000 1.345 278 G CA 0.327 45.499 45.100 0.121 0.000 0.877 278 G HN 0.849 nan 8.290 nan 0.000 0.549 279 Y N 0.537 120.872 120.300 0.059 0.000 2.274 279 Y HA -0.053 4.494 4.550 -0.006 0.000 0.290 279 Y C 3.397 179.143 175.900 -0.257 0.000 1.145 279 Y CA 2.274 60.225 58.100 -0.249 0.000 1.203 279 Y CB -0.776 37.352 38.460 -0.552 0.000 0.984 279 Y HN 0.593 nan 8.280 nan 0.000 0.533 280 T N -0.878 113.773 114.554 0.162 0.000 2.652 280 T HA -0.189 4.158 4.350 -0.005 0.000 0.267 280 T C 1.884 176.460 174.700 -0.206 0.000 1.039 280 T CA 2.263 64.396 62.100 0.056 0.000 1.153 280 T CB -0.567 68.334 68.868 0.056 0.000 0.863 280 T HN 0.368 nan 8.240 nan 0.000 0.428 281 T N 1.226 115.643 114.554 -0.228 0.000 2.942 281 T HA 0.106 4.452 4.350 -0.005 0.000 0.265 281 T C 1.571 176.158 174.700 -0.189 0.000 1.062 281 T CA 0.388 62.312 62.100 -0.294 0.000 1.139 281 T CB -0.457 68.286 68.868 -0.208 0.000 0.883 281 T HN 0.325 nan 8.240 nan 0.000 0.468 282 F N 2.256 122.067 119.950 -0.233 0.000 2.126 282 F HA -0.134 4.391 4.527 -0.003 0.000 0.299 282 F C 2.456 178.086 175.800 -0.282 0.000 1.096 282 F CA 1.304 59.152 58.000 -0.253 0.000 1.255 282 F CB 0.005 38.885 39.000 -0.199 0.000 0.997 282 F HN -0.055 nan 8.300 nan 0.000 0.479 283 R N 0.065 120.554 120.500 -0.019 0.000 2.115 283 R HA -0.102 4.234 4.340 -0.005 0.000 0.226 283 R C 2.077 178.275 176.300 -0.170 0.000 1.100 283 R CA 1.310 57.336 56.100 -0.122 0.000 0.980 283 R CB -0.218 29.911 30.300 -0.284 0.000 0.875 283 R HN 0.279 nan 8.270 nan 0.000 0.445 284 K N 0.135 120.406 120.400 -0.216 0.000 2.057 284 K HA -0.064 4.253 4.320 -0.005 0.000 0.206 284 K C 1.985 178.438 176.600 -0.245 0.000 1.050 284 K CA 1.124 57.276 56.287 -0.225 0.000 0.935 284 K CB -0.007 32.326 32.500 -0.277 0.000 0.715 284 K HN -0.027 nan 8.250 nan 0.000 0.439 285 V N 1.425 121.125 119.914 -0.356 0.000 2.427 285 V HA -0.243 3.874 4.120 -0.005 0.000 0.248 285 V C 2.316 178.199 176.094 -0.351 0.000 1.051 285 V CA 1.978 63.996 62.300 -0.469 0.000 1.048 285 V CB -0.620 30.649 31.823 -0.923 0.000 0.666 285 V HN 0.352 nan 8.190 nan 0.000 0.456 286 A N 0.056 122.694 122.820 -0.303 0.000 1.902 286 A HA -0.139 4.178 4.320 -0.005 0.000 0.217 286 A C 2.426 180.027 177.584 0.028 0.000 1.181 286 A CA 2.135 54.119 52.037 -0.088 0.000 0.623 286 A CB -0.726 18.260 19.000 -0.023 0.000 0.818 286 A HN 0.565 nan 8.150 nan 0.000 0.443 287 A N -0.494 122.282 122.820 -0.073 0.000 1.898 287 A HA -0.030 4.287 4.320 -0.005 0.000 0.216 287 A C 2.198 179.725 177.584 -0.096 0.000 1.181 287 A CA 1.402 53.384 52.037 -0.092 0.000 0.620 287 A CB -0.632 18.311 19.000 -0.095 0.000 0.819 287 A HN 0.496 nan 8.150 nan 0.000 0.442 288 L N -0.669 120.503 121.223 -0.085 0.000 2.043 288 L HA -0.257 4.079 4.340 -0.005 0.000 0.212 288 L C 2.996 179.842 176.870 -0.040 0.000 1.075 288 L CA 1.396 56.208 54.840 -0.046 0.000 0.752 288 L CB -0.357 41.687 42.059 -0.024 0.000 0.891 288 L HN 0.456 nan 8.230 nan 0.000 0.432 289 A N -0.731 122.071 122.820 -0.030 0.000 1.902 289 A HA -0.288 4.028 4.320 -0.005 0.000 0.217 289 A C 2.179 179.712 177.584 -0.084 0.000 1.181 289 A CA 1.889 53.934 52.037 0.013 0.000 0.623 289 A CB -0.561 18.514 19.000 0.124 0.000 0.818 289 A HN 0.560 nan 8.150 nan 0.000 0.443 290 E N -0.153 119.868 120.200 -0.299 0.000 2.077 290 E HA -0.111 4.236 4.350 -0.005 0.000 0.193 290 E C 2.061 178.515 176.600 -0.242 0.000 0.989 290 E CA 1.012 57.094 56.400 -0.530 0.000 0.800 290 E CB -0.258 29.032 29.700 -0.683 0.000 0.746 290 E HN 0.531 nan 8.360 nan 0.000 0.452 291 A N 0.866 123.592 122.820 -0.155 0.000 2.019 291 A HA -0.121 4.196 4.320 -0.005 0.000 0.219 291 A C 1.894 179.439 177.584 -0.065 0.000 1.164 291 A CA 1.105 53.087 52.037 -0.092 0.000 0.644 291 A CB -0.289 18.675 19.000 -0.060 0.000 0.805 291 A HN 0.231 nan 8.150 nan 0.000 0.449 292 N N 0.029 118.693 118.700 -0.059 0.000 2.276 292 N HA 0.006 4.743 4.740 -0.005 0.000 0.212 292 N C 0.057 175.545 175.510 -0.036 0.000 1.127 292 N CA 0.183 53.212 53.050 -0.036 0.000 0.834 292 N CB -0.360 38.114 38.487 -0.021 0.000 1.014 292 N HN 0.542 nan 8.380 nan 0.000 0.491 296 L N 0.297 121.442 121.223 -0.131 0.000 2.476 296 L HA 0.739 5.076 4.340 -0.005 0.000 0.269 296 L C -0.581 176.242 176.870 -0.078 0.000 0.965 296 L CA 0.401 55.130 54.840 -0.186 0.000 0.845 296 L CB 1.902 43.694 42.059 -0.444 0.000 1.259 296 L HN 0.640 nan 8.230 nan 0.000 0.403 297 T N 1.989 116.532 114.554 -0.017 0.000 2.804 297 T HA 0.946 5.292 4.350 -0.005 0.000 0.272 297 T C -0.559 174.244 174.700 0.173 0.000 0.986 297 T CA 0.287 62.460 62.100 0.121 0.000 0.999 297 T CB 1.242 70.200 68.868 0.150 0.000 1.307 297 T HN 0.932 nan 8.240 nan 0.000 0.586 298 S N -0.166 115.703 115.700 0.282 0.000 2.638 298 S HA 0.600 5.067 4.470 -0.005 0.000 0.274 298 S C -1.570 173.243 174.600 0.355 0.000 1.157 298 S CA -0.849 57.549 58.200 0.331 0.000 0.826 298 S CB 1.441 64.869 63.200 0.380 0.000 1.139 298 S HN 0.983 nan 8.310 nan 0.000 0.474 299 H N -0.574 118.647 119.070 0.253 0.000 2.689 299 H HA 0.614 5.167 4.556 -0.005 0.000 0.346 299 H C 0.299 175.771 175.328 0.240 0.000 1.037 299 H CA 1.066 57.249 56.048 0.225 0.000 1.234 299 H CB 0.910 30.792 29.762 0.201 0.000 1.572 299 H HN 1.639 nan 8.280 nan 0.000 0.524 300 G N 2.037 110.728 108.800 -0.182 0.000 2.846 300 G HA2 -0.065 3.891 3.960 -0.005 0.000 0.660 300 G HA3 -0.065 3.891 3.960 -0.005 0.000 0.660 300 G C 0.485 175.500 174.900 0.191 0.000 1.464 300 G CA -0.042 45.096 45.100 0.065 0.000 0.891 300 G HN 1.966 nan 8.290 nan 0.000 0.552 301 V N -2.460 117.574 119.914 0.200 0.000 5.500 301 V HA -0.329 3.787 4.120 -0.005 0.000 0.218 301 V C 1.819 177.926 176.094 0.021 0.000 0.706 301 V CA 2.847 65.214 62.300 0.113 0.000 0.574 301 V CB -2.339 29.567 31.823 0.138 0.000 0.227 301 V HN 2.580 nan 8.190 nan 0.000 0.528 302 H N -0.364 118.671 119.070 -0.058 0.000 2.518 302 H HA -0.092 4.461 4.556 -0.006 0.000 0.289 302 H C 1.418 176.736 175.328 -0.015 0.000 1.051 302 H CA 1.547 57.564 56.048 -0.053 0.000 1.280 302 H CB -0.202 29.502 29.762 -0.097 0.000 1.380 302 H HN 0.672 nan 8.280 nan 0.000 0.566 303 D N 0.940 121.030 120.400 -0.516 0.000 2.219 303 D HA -0.031 4.606 4.640 -0.005 0.000 0.205 303 D C 2.270 178.550 176.300 -0.032 0.000 0.970 303 D CA 0.616 54.457 54.000 -0.266 0.000 0.851 303 D CB 0.379 41.067 40.800 -0.187 0.000 0.943 303 D HN 0.440 nan 8.370 nan 0.000 0.488 304 L N 0.253 121.452 121.223 -0.040 0.000 2.253 304 L HA -0.014 4.323 4.340 -0.005 0.000 0.205 304 L C 2.400 179.364 176.870 0.157 0.000 1.078 304 L CA 0.660 55.527 54.840 0.044 0.000 0.805 304 L CB -0.283 41.651 42.059 -0.208 0.000 0.963 304 L HN -0.105 nan 8.230 nan 0.000 0.459 305 T N -0.345 114.211 114.554 0.003 0.000 2.915 305 T HA -0.167 4.180 4.350 -0.005 0.000 0.269 305 T C 1.935 176.645 174.700 0.016 0.000 1.071 305 T CA 1.069 63.135 62.100 -0.058 0.000 1.132 305 T CB -0.130 68.708 68.868 -0.051 0.000 0.878 305 T HN 0.099 nan 8.240 nan 0.000 0.479 306 V N 1.660 121.590 119.914 0.027 0.000 2.453 306 V HA -0.273 3.844 4.120 -0.005 0.000 0.252 306 V C 2.344 178.405 176.094 -0.055 0.000 1.068 306 V CA 1.836 64.110 62.300 -0.044 0.000 1.070 306 V CB -0.551 31.192 31.823 -0.134 0.000 0.664 306 V HN 0.620 nan 8.190 nan 0.000 0.461 307 H N -0.214 118.953 119.070 0.161 0.000 2.389 307 H HA 0.006 4.558 4.556 -0.006 0.000 0.299 307 H C 2.318 177.842 175.328 0.327 0.000 1.081 307 H CA 1.566 57.770 56.048 0.260 0.000 1.345 307 H CB -0.314 29.575 29.762 0.212 0.000 1.393 307 H HN 0.579 nan 8.280 nan 0.000 0.520 308 A N 1.226 124.221 122.820 0.291 0.000 1.855 308 A HA -0.084 4.233 4.320 -0.005 0.000 0.215 308 A C 2.616 180.253 177.584 0.089 0.000 1.191 308 A CA 0.880 52.941 52.037 0.039 0.000 0.613 308 A CB -0.881 17.872 19.000 -0.413 0.000 0.829 308 A HN 0.266 nan 8.150 nan 0.000 0.442 309 L N -0.717 120.547 121.223 0.068 0.000 2.265 309 L HA -0.145 4.191 4.340 -0.005 0.000 0.215 309 L C 2.806 179.739 176.870 0.104 0.000 1.117 309 L CA 0.783 55.671 54.840 0.080 0.000 0.782 309 L CB -0.413 41.686 42.059 0.067 0.000 0.914 309 L HN 0.459 nan 8.230 nan 0.000 0.441 310 A N -0.464 122.435 122.820 0.131 0.000 2.119 310 A HA -0.078 4.239 4.320 -0.005 0.000 0.216 310 A C 2.228 180.029 177.584 0.361 0.000 1.152 310 A CA 1.228 53.352 52.037 0.145 0.000 0.708 310 A CB -0.240 18.732 19.000 -0.046 0.000 0.805 310 A HN 0.459 nan 8.150 nan 0.000 0.460 311 S N -0.794 115.119 115.700 0.356 0.000 2.557 311 S HA 0.360 4.826 4.470 -0.005 0.000 0.223 311 S C 0.243 174.981 174.600 0.230 0.000 0.969 311 S CA 0.237 58.659 58.200 0.370 0.000 0.927 311 S CB -0.683 62.762 63.200 0.409 0.000 0.806 311 S HN 0.902 nan 8.310 nan 0.000 0.489 312 V N -1.653 118.343 119.914 0.136 0.000 2.680 312 V HA 0.682 4.799 4.120 -0.005 0.000 0.309 312 V C -2.189 173.745 176.094 -0.267 0.000 1.052 312 V CA -2.219 60.094 62.300 0.022 0.000 0.908 312 V CB 1.963 33.801 31.823 0.025 0.000 1.001 312 V HN -0.045 nan 8.190 nan 0.000 0.431 313 P HA -0.043 nan 4.420 nan 0.000 0.227 313 P C 0.790 177.864 177.300 -0.377 0.000 1.161 313 P CA 1.304 63.849 63.100 -0.924 0.000 0.788 313 P CB -0.073 31.301 31.700 -0.542 0.000 0.822 314 H N -0.139 118.761 119.070 -0.285 0.000 2.524 314 H HA 0.240 4.793 4.556 -0.006 0.000 0.280 314 H C 0.389 175.665 175.328 -0.087 0.000 1.018 314 H CA -0.624 55.333 56.048 -0.152 0.000 1.165 314 H CB -0.924 28.773 29.762 -0.107 0.000 1.411 314 H HN 0.043 nan 8.280 nan 0.000 0.569 315 R N 0.195 120.538 120.500 -0.262 0.000 2.738 315 R HA 0.419 4.756 4.340 -0.005 0.000 0.268 315 R C 0.081 176.343 176.300 -0.063 0.000 1.062 315 R CA -0.163 55.832 56.100 -0.175 0.000 1.158 315 R CB 0.217 30.458 30.300 -0.099 0.000 1.046 315 R HN 0.131 nan 8.270 nan 0.000 0.493 316 T N -0.326 114.227 114.554 -0.000 0.000 2.626 316 T HA 0.407 4.753 4.350 -0.005 0.000 0.279 316 T C -0.521 174.246 174.700 0.113 0.000 0.983 316 T CA -0.783 61.322 62.100 0.007 0.000 1.059 316 T CB 0.088 69.030 68.868 0.123 0.000 1.396 316 T HN 0.376 nan 8.240 nan 0.000 0.519 320 A N 5.205 127.604 122.820 -0.702 0.000 3.129 320 A HA 0.271 4.588 4.320 -0.005 0.000 0.282 320 A C 0.300 177.390 177.584 -0.823 0.000 0.948 320 A CA -0.577 50.826 52.037 -1.058 0.000 1.027 320 A CB -0.266 18.142 19.000 -0.987 0.000 1.123 320 A HN 0.714 nan 8.150 nan 0.000 0.485 326 H N -0.596 118.488 119.070 0.025 0.000 2.518 326 H HA 0.058 4.611 4.556 -0.005 0.000 0.289 326 H C 1.946 177.229 175.328 -0.075 0.000 1.051 326 H CA 0.880 56.916 56.048 -0.020 0.000 1.280 326 H CB 0.485 30.245 29.762 -0.003 0.000 1.380 326 H HN 0.544 nan 8.280 nan 0.000 0.566 327 A N 0.383 123.181 122.820 -0.038 0.000 1.968 327 A HA -0.065 4.252 4.320 -0.005 0.000 0.217 327 A C 0.402 177.762 177.584 -0.373 0.000 1.169 327 A CA 0.712 52.584 52.037 -0.274 0.000 0.638 327 A CB -0.197 18.514 19.000 -0.482 0.000 0.812 327 A HN 0.211 nan 8.150 nan 0.000 0.446 331 E N 2.357 122.556 120.200 -0.002 0.000 3.303 331 E HA 0.368 4.715 4.350 -0.005 0.000 0.215 331 E C -2.399 174.171 176.600 -0.050 0.000 1.181 331 E CA -1.525 54.859 56.400 -0.026 0.000 0.998 331 E CB 1.217 30.916 29.700 -0.002 0.000 1.312 331 E HN 0.592 nan 8.360 nan 0.000 0.412 335 V N 2.084 121.882 119.914 -0.193 0.000 2.455 335 V HA 0.548 4.664 4.120 -0.005 0.000 0.273 335 V C 0.170 176.140 176.094 -0.207 0.000 1.045 335 V CA 0.263 62.396 62.300 -0.279 0.000 0.976 335 V CB 1.080 32.525 31.823 -0.630 0.000 0.993 335 V HN 0.871 nan 8.190 nan 0.000 0.475 336 T N 3.998 118.462 114.554 -0.150 0.000 2.809 336 T HA 0.314 4.660 4.350 -0.005 0.000 0.284 336 T C -0.069 174.583 174.700 -0.080 0.000 0.992 336 T CA -0.423 61.615 62.100 -0.102 0.000 0.957 336 T CB 0.830 69.651 68.868 -0.078 0.000 0.942 336 T HN 0.806 nan 8.240 nan 0.000 0.439 337 D N 2.436 122.800 120.400 -0.060 0.000 2.751 337 D HA -0.218 4.419 4.640 -0.005 0.000 0.233 337 D C 1.275 177.563 176.300 -0.020 0.000 1.149 337 D CA 1.852 55.835 54.000 -0.028 0.000 0.682 337 D CB -1.247 39.540 40.800 -0.022 0.000 1.068 337 D HN 1.259 nan 8.370 nan 0.000 0.429 338 G N -2.146 106.630 108.800 -0.040 0.000 2.175 338 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.244 338 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.244 338 G C 0.422 175.322 174.900 -0.000 0.000 0.982 338 G CA 0.357 45.459 45.100 0.003 0.000 0.641 338 G HN 0.607 nan 8.290 nan 0.000 0.527 339 C N -0.629 118.639 119.300 -0.053 0.000 3.044 339 C HA 0.938 5.395 4.460 -0.005 0.000 0.315 339 C C 0.472 175.410 174.990 -0.086 0.000 1.320 339 C CA -0.288 58.699 59.018 -0.051 0.000 1.582 339 C CB 1.595 29.304 27.740 -0.052 0.000 2.039 339 C HN 1.157 nan 8.230 nan 0.000 0.466 340 V N -0.929 118.940 119.914 -0.075 0.000 3.126 340 V HA 0.925 5.042 4.120 -0.005 0.000 0.314 340 V C -0.542 175.484 176.094 -0.113 0.000 1.138 340 V CA -0.329 61.922 62.300 -0.082 0.000 1.034 340 V CB 1.804 33.607 31.823 -0.034 0.000 1.075 340 V HN 0.821 nan 8.190 nan 0.000 0.442 341 S N 1.106 116.729 115.700 -0.128 0.000 2.561 341 S HA 0.805 5.271 4.470 -0.005 0.000 0.303 341 S C 0.032 174.503 174.600 -0.216 0.000 1.110 341 S CA -0.097 57.990 58.200 -0.190 0.000 1.034 341 S CB 1.391 64.497 63.200 -0.156 0.000 1.010 341 S HN 1.505 nan 8.310 nan 0.000 0.482 342 A N 5.257 127.861 122.820 -0.359 0.000 2.488 342 A HA 0.522 4.839 4.320 -0.005 0.000 0.249 342 A C -1.957 175.509 177.584 -0.198 0.000 1.083 342 A CA -0.979 50.816 52.037 -0.403 0.000 0.768 342 A CB -0.455 18.113 19.000 -0.721 0.000 1.017 342 A HN 0.521 nan 8.150 nan 0.000 0.496 343 P HA 0.173 nan 4.420 nan 0.000 0.272 343 P C -0.721 176.756 177.300 0.295 0.000 1.240 343 P CA -0.122 63.052 63.100 0.123 0.000 0.791 343 P CB 0.766 32.549 31.700 0.139 0.000 0.978 344 D N -0.208 120.337 120.400 0.242 0.000 2.402 344 D HA 0.115 4.752 4.640 -0.005 0.000 0.216 344 D C 0.807 177.191 176.300 0.139 0.000 1.128 344 D CA 0.078 54.234 54.000 0.260 0.000 0.833 344 D CB 0.123 41.052 40.800 0.214 0.000 0.971 344 D HN 0.250 nan 8.370 nan 0.000 0.503 345 R N 1.121 121.697 120.500 0.128 0.000 2.774 345 R HA 0.261 4.598 4.340 -0.005 0.000 0.269 345 R C -2.322 173.991 176.300 0.022 0.000 1.068 345 R CA -1.275 54.865 56.100 0.066 0.000 1.180 345 R CB -0.211 30.133 30.300 0.073 0.000 1.077 345 R HN -0.113 nan 8.270 nan 0.000 0.513 346 P HA 0.007 nan 4.420 nan 0.000 0.269 346 P C 0.249 177.471 177.300 -0.129 0.000 1.209 346 P CA 0.822 63.875 63.100 -0.078 0.000 0.776 346 P CB 0.742 32.402 31.700 -0.066 0.000 0.876 347 G N 2.384 111.059 108.800 -0.208 0.000 2.539 347 G HA2 -0.262 3.694 3.960 -0.005 0.000 0.256 347 G HA3 -0.262 3.694 3.960 -0.005 0.000 0.256 347 G C 0.825 175.487 174.900 -0.398 0.000 1.233 347 G CA 0.382 45.293 45.100 -0.315 0.000 0.936 347 G HN 0.773 nan 8.290 nan 0.000 0.571 348 H N 0.919 119.865 119.070 -0.207 0.000 2.548 348 H HA 0.329 4.882 4.556 -0.005 0.000 0.265 348 H C 2.058 177.494 175.328 0.179 0.000 0.969 348 H CA 0.769 56.691 56.048 -0.209 0.000 1.155 348 H CB 0.052 29.850 29.762 0.059 0.000 1.394 348 H HN 2.326 nan 8.280 nan 0.000 0.570 349 G N 1.251 110.191 108.800 0.234 0.000 2.168 349 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.263 349 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.263 349 G C 0.164 175.267 174.900 0.338 0.000 0.977 349 G CA 0.421 45.679 45.100 0.262 0.000 0.659 349 G HN 0.349 nan 8.290 nan 0.000 0.533 350 V N 0.681 120.955 119.914 0.600 0.000 2.432 350 V HA 0.564 4.680 4.120 -0.005 0.000 0.275 350 V C 0.466 176.763 176.094 0.338 0.000 1.043 350 V CA -0.541 61.981 62.300 0.370 0.000 0.925 350 V CB 1.750 33.702 31.823 0.215 0.000 0.985 350 V HN 0.245 nan 8.190 nan 0.000 0.466 351 V N 6.812 126.848 119.914 0.204 0.000 2.483 351 V HA 0.459 4.576 4.120 -0.005 0.000 0.297 351 V C -0.199 175.942 176.094 0.079 0.000 1.027 351 V CA -0.485 61.916 62.300 0.169 0.000 0.855 351 V CB 1.729 33.632 31.823 0.133 0.000 0.995 351 V HN 0.637 nan 8.190 nan 0.000 0.424 352 L N 3.316 124.547 121.223 0.014 0.000 2.325 352 L HA 0.507 4.844 4.340 -0.005 0.000 0.279 352 L C 0.375 177.113 176.870 -0.220 0.000 1.054 352 L CA -0.499 54.196 54.840 -0.243 0.000 0.804 352 L CB 1.317 42.946 42.059 -0.717 0.000 1.200 352 L HN 0.554 nan 8.230 nan 0.000 0.436 353 D N 2.233 122.534 120.400 -0.165 0.000 2.508 353 D HA 0.036 4.673 4.640 -0.005 0.000 0.224 353 D C 0.823 177.041 176.300 -0.137 0.000 1.171 353 D CA 0.001 53.972 54.000 -0.048 0.000 1.006 353 D CB 0.297 41.126 40.800 0.047 0.000 1.073 353 D HN 0.302 nan 8.370 nan 0.000 0.513 354 F N 1.155 121.079 119.950 -0.044 0.000 2.408 354 F HA -0.070 4.454 4.527 -0.006 0.000 0.300 354 F C 2.301 178.078 175.800 -0.038 0.000 1.090 354 F CA 0.676 58.628 58.000 -0.081 0.000 1.427 354 F CB 0.107 39.096 39.000 -0.019 0.000 1.070 354 F HN 0.382 nan 8.300 nan 0.000 0.549 355 E N 0.331 120.617 120.200 0.144 0.000 2.046 355 E HA -0.199 4.148 4.350 -0.005 0.000 0.190 355 E C 2.420 179.062 176.600 0.071 0.000 0.982 355 E CA 0.675 57.139 56.400 0.107 0.000 0.800 355 E CB -0.039 29.714 29.700 0.088 0.000 0.756 355 E HN 0.260 nan 8.360 nan 0.000 0.449 356 R N 0.290 120.825 120.500 0.059 0.000 2.148 356 R HA -0.071 4.266 4.340 -0.005 0.000 0.227 356 R C 2.253 178.553 176.300 -0.000 0.000 1.103 356 R CA 0.730 56.880 56.100 0.083 0.000 0.983 356 R CB -0.067 30.336 30.300 0.173 0.000 0.874 356 R HN 0.231 nan 8.270 nan 0.000 0.451 357 L N -0.399 120.711 121.223 -0.189 0.000 2.156 357 L HA -0.001 4.336 4.340 -0.005 0.000 0.208 357 L C 2.440 179.251 176.870 -0.098 0.000 1.095 357 L CA 1.091 55.642 54.840 -0.483 0.000 0.770 357 L CB -0.617 40.841 42.059 -1.003 0.000 0.914 357 L HN 0.454 nan 8.230 nan 0.000 0.439 358 G N -0.019 108.842 108.800 0.101 0.000 2.507 358 G HA2 -0.350 3.607 3.960 -0.005 0.000 0.221 358 G HA3 -0.350 3.607 3.960 -0.005 0.000 0.221 358 G C 1.670 176.655 174.900 0.142 0.000 1.119 358 G CA 0.937 46.172 45.100 0.224 0.000 0.751 358 G HN 0.330 nan 8.290 nan 0.000 0.574 359 R N -0.010 120.538 120.500 0.079 0.000 2.127 359 R HA 0.019 4.356 4.340 -0.005 0.000 0.238 359 R C 1.708 178.043 176.300 0.058 0.000 1.134 359 R CA 1.118 57.254 56.100 0.060 0.000 0.975 359 R CB -0.251 30.082 30.300 0.056 0.000 0.865 359 R HN 0.435 nan 8.270 nan 0.000 0.447 360 L N 0.511 121.776 121.223 0.071 0.000 2.728 360 L HA 0.359 4.696 4.340 -0.005 0.000 0.238 360 L C 0.480 177.429 176.870 0.130 0.000 1.143 360 L CA -0.516 54.364 54.840 0.068 0.000 0.937 360 L CB 0.500 42.548 42.059 -0.018 0.000 1.225 360 L HN 0.098 nan 8.230 nan 0.000 0.507 361 A N 0.810 123.723 122.820 0.154 0.000 2.445 361 A HA 0.387 4.703 4.320 -0.005 0.000 0.242 361 A C -0.062 177.457 177.584 -0.108 0.000 1.075 361 A CA 0.111 52.087 52.037 -0.102 0.000 0.777 361 A CB 0.830 19.743 19.000 -0.144 0.000 1.013 361 A HN 0.055 nan 8.150 nan 0.000 0.493 362 V N 0.000 119.810 119.914 -0.173 0.000 2.409 362 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 362 V CA 0.000 62.235 62.300 -0.108 0.000 1.235 362 V CB 0.000 31.769 31.823 -0.089 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556