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 2wjz_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRIGIISVGP GNIMNLYRGV KRASENFEDV SIELVESPRX XLYDLLFIPG DATA SEQUENCE VGHFGEGMRR LRENDLIDFV RKHVEDERYV VGVCLGMQLL FEESEEAPGV DATA SEQUENCE KGLSLIEGNV VKLRSRRLPH MGWNEVIFKD TFPNGYYAFV HTYRAVCEEE DATA SEQUENCE HVLGTTEYDG EIFPSAVRKG RILGFQFHPE ASSKIGRKLL EKVIECSL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 R N 4.100 124.662 120.500 0.104 0.000 2.207 2 R HA 0.749 5.091 4.340 0.004 0.000 0.334 2 R C -0.887 175.600 176.300 0.311 0.000 1.013 2 R CA -0.272 55.945 56.100 0.195 0.000 0.858 2 R CB 0.905 31.285 30.300 0.133 0.000 1.094 2 R HN 0.733 nan 8.270 nan 0.000 0.457 3 I N 2.042 122.774 120.570 0.269 0.000 2.377 3 I HA 0.388 4.561 4.170 0.004 0.000 0.293 3 I C 0.592 176.753 176.117 0.074 0.000 0.987 3 I CA -0.640 60.767 61.300 0.179 0.000 1.185 3 I CB 2.105 40.185 38.000 0.132 0.000 1.341 3 I HN 0.625 nan 8.210 nan 0.000 0.455 4 G N 6.929 115.557 108.800 -0.286 0.000 2.544 4 G HA2 0.735 4.698 3.960 0.004 0.000 0.313 4 G HA3 0.735 4.698 3.960 0.004 0.000 0.313 4 G C -0.913 173.861 174.900 -0.209 0.000 1.316 4 G CA -0.399 44.296 45.100 -0.675 0.000 0.944 4 G HN 0.490 nan 8.290 nan 0.000 0.489 5 I N 2.884 123.422 120.570 -0.054 0.000 2.382 5 I HA 0.268 4.440 4.170 0.004 0.000 0.286 5 I C 0.040 176.161 176.117 0.008 0.000 1.002 5 I CA -0.671 60.663 61.300 0.056 0.000 1.135 5 I CB 2.005 40.054 38.000 0.082 0.000 1.288 5 I HN 0.288 nan 8.210 nan 0.000 0.448 6 I N 5.605 126.181 120.570 0.010 0.000 2.671 6 I HA -0.073 4.099 4.170 0.004 0.000 0.285 6 I C 1.258 177.377 176.117 0.003 0.000 1.148 6 I CA 0.547 61.851 61.300 0.006 0.000 1.386 6 I CB 0.649 38.656 38.000 0.013 0.000 1.406 6 I HN 0.713 nan 8.210 nan 0.000 0.540 7 S N 4.455 120.152 115.700 -0.005 0.000 2.572 7 S HA 0.034 4.507 4.470 0.004 0.000 0.228 7 S C 1.275 175.866 174.600 -0.015 0.000 0.963 7 S CA -0.088 58.105 58.200 -0.012 0.000 0.939 7 S CB -0.061 63.126 63.200 -0.022 0.000 0.804 7 S HN 0.631 nan 8.310 nan 0.000 0.480 8 V N -1.475 118.431 119.914 -0.012 0.000 2.951 8 V HA 0.554 4.677 4.120 0.004 0.000 0.255 8 V C 1.313 177.400 176.094 -0.012 0.000 1.088 8 V CA 0.497 62.789 62.300 -0.014 0.000 1.109 8 V CB -1.463 30.352 31.823 -0.014 0.000 0.724 8 V HN 0.921 nan 8.190 nan 0.000 0.471 9 G N 0.552 109.345 108.800 -0.010 0.000 2.549 9 G HA2 -0.030 3.933 3.960 0.004 0.000 0.404 9 G HA3 -0.030 3.933 3.960 0.004 0.000 0.404 9 G C -2.975 171.920 174.900 -0.008 0.000 1.292 9 G CA -0.356 44.741 45.100 -0.005 0.000 0.935 9 G HN 0.548 nan 8.290 nan 0.000 0.512 10 P HA 0.621 nan 4.420 nan 0.000 0.306 10 P C 0.859 178.172 177.300 0.021 0.000 1.309 10 P CA 1.179 64.287 63.100 0.013 0.000 0.759 10 P CB 0.626 32.342 31.700 0.026 0.000 1.314 11 G N -0.052 108.763 108.800 0.025 0.000 2.782 11 G HA2 -0.202 3.760 3.960 0.004 0.000 0.228 11 G HA3 -0.202 3.760 3.960 0.004 0.000 0.228 11 G C -0.371 174.542 174.900 0.022 0.000 1.372 11 G CA -0.495 44.624 45.100 0.031 0.000 0.862 11 G HN 0.866 nan 8.290 nan 0.000 0.547 12 N N 0.218 118.933 118.700 0.025 0.000 2.411 12 N HA 0.300 5.043 4.740 0.004 0.000 0.259 12 N C 1.387 176.911 175.510 0.023 0.000 1.103 12 N CA 0.231 53.292 53.050 0.017 0.000 0.954 12 N CB 0.681 39.174 38.487 0.011 0.000 1.085 12 N HN 0.990 nan 8.380 nan 0.000 0.485 13 I N 2.013 122.590 120.570 0.012 0.000 3.941 13 I HA 0.156 4.329 4.170 0.004 0.000 0.321 13 I C 1.582 177.713 176.117 0.022 0.000 1.284 13 I CA 0.206 61.513 61.300 0.010 0.000 1.226 13 I CB 0.013 38.014 38.000 0.001 0.000 1.045 13 I HN 0.330 nan 8.210 nan 0.000 0.420 14 M N 1.037 120.650 119.600 0.021 0.000 2.349 14 M HA 0.019 4.501 4.480 0.004 0.000 0.266 14 M C 1.615 177.966 176.300 0.085 0.000 1.076 14 M CA 0.916 56.245 55.300 0.048 0.000 1.126 14 M CB -1.324 31.275 32.600 -0.002 0.000 1.392 14 M HN 0.362 nan 8.290 nan 0.000 0.440 15 N N 0.776 119.503 118.700 0.045 0.000 2.223 15 N HA -0.094 4.649 4.740 0.004 0.000 0.185 15 N C 1.757 177.277 175.510 0.017 0.000 1.016 15 N CA 0.852 53.922 53.050 0.034 0.000 0.863 15 N CB -0.144 38.355 38.487 0.019 0.000 0.983 15 N HN 0.359 nan 8.380 nan 0.000 0.429 16 L N -0.458 120.765 121.223 0.000 0.000 2.072 16 L HA -0.160 4.183 4.340 0.004 0.000 0.205 16 L C 2.188 179.001 176.870 -0.095 0.000 1.079 16 L CA 1.062 55.851 54.840 -0.086 0.000 0.752 16 L CB -0.442 41.538 42.059 -0.132 0.000 0.906 16 L HN 0.156 nan 8.230 nan 0.000 0.436 17 Y N 1.127 121.356 120.300 -0.118 0.000 2.114 17 Y HA -0.332 4.221 4.550 0.004 0.000 0.282 17 Y C 2.716 178.576 175.900 -0.068 0.000 1.165 17 Y CA 1.916 59.961 58.100 -0.092 0.000 1.148 17 Y CB -0.204 38.225 38.460 -0.052 0.000 0.972 17 Y HN 0.060 nan 8.280 nan 0.000 0.504 18 R N -0.278 120.260 120.500 0.062 0.000 2.081 18 R HA -0.122 4.221 4.340 0.004 0.000 0.235 18 R C 2.623 178.862 176.300 -0.101 0.000 1.131 18 R CA 1.193 57.285 56.100 -0.013 0.000 0.960 18 R CB -0.974 29.373 30.300 0.078 0.000 0.856 18 R HN 0.544 nan 8.270 nan 0.000 0.436 19 G N 0.374 109.121 108.800 -0.088 0.000 2.422 19 G HA2 -0.197 3.766 3.960 0.004 0.000 0.218 19 G HA3 -0.197 3.766 3.960 0.004 0.000 0.218 19 G C 1.454 176.274 174.900 -0.132 0.000 1.146 19 G CA 0.629 45.675 45.100 -0.090 0.000 0.769 19 G HN 0.127 nan 8.290 nan 0.000 0.547 20 V N 0.552 120.336 119.914 -0.217 0.000 2.379 20 V HA -0.078 4.044 4.120 0.004 0.000 0.245 20 V C 2.640 178.617 176.094 -0.195 0.000 1.044 20 V CA 2.072 64.240 62.300 -0.220 0.000 1.036 20 V CB -0.326 31.316 31.823 -0.301 0.000 0.664 20 V HN 0.386 nan 8.190 nan 0.000 0.453 21 K N 0.034 120.240 120.400 -0.322 0.000 2.103 21 K HA -0.227 4.095 4.320 0.004 0.000 0.207 21 K C 2.406 178.936 176.600 -0.116 0.000 1.048 21 K CA 1.575 57.695 56.287 -0.278 0.000 0.930 21 K CB -0.138 32.094 32.500 -0.447 0.000 0.716 21 K HN 0.264 nan 8.250 nan 0.000 0.444 22 R N -0.181 120.263 120.500 -0.095 0.000 2.083 22 R HA -0.129 4.213 4.340 0.004 0.000 0.237 22 R C 2.153 178.460 176.300 0.013 0.000 1.137 22 R CA 1.562 57.644 56.100 -0.030 0.000 0.951 22 R CB -0.276 30.010 30.300 -0.023 0.000 0.851 22 R HN 0.270 nan 8.270 nan 0.000 0.434 23 A N 0.099 122.928 122.820 0.016 0.000 2.014 23 A HA -0.108 4.214 4.320 0.004 0.000 0.218 23 A C 1.957 179.656 177.584 0.191 0.000 1.163 23 A CA 1.603 53.691 52.037 0.086 0.000 0.652 23 A CB -0.311 18.723 19.000 0.057 0.000 0.808 23 A HN 0.530 nan 8.150 nan 0.000 0.449 24 S N -0.571 115.203 115.700 0.124 0.000 2.603 24 S HA 0.005 4.478 4.470 0.004 0.000 0.220 24 S C 1.291 176.047 174.600 0.260 0.000 0.967 24 S CA 0.726 59.050 58.200 0.206 0.000 0.920 24 S CB -0.204 63.024 63.200 0.047 0.000 0.773 24 S HN 0.632 nan 8.310 nan 0.000 0.529 25 E N 2.319 122.610 120.200 0.151 0.000 2.049 25 E HA -0.163 4.189 4.350 0.004 0.000 0.198 25 E C 1.354 177.985 176.600 0.052 0.000 1.007 25 E CA 1.421 57.868 56.400 0.078 0.000 0.809 25 E CB -0.234 29.487 29.700 0.036 0.000 0.749 25 E HN 0.558 nan 8.360 nan 0.000 0.450 26 N N -0.109 118.582 118.700 -0.016 0.000 2.571 26 N HA -0.033 4.710 4.740 0.004 0.000 0.189 26 N C -0.389 174.936 175.510 -0.308 0.000 1.154 26 N CA 0.548 53.478 53.050 -0.200 0.000 0.907 26 N CB 0.106 38.396 38.487 -0.328 0.000 0.977 26 N HN 0.003 nan 8.380 nan 0.000 0.449 27 F N 1.542 121.492 119.950 -0.001 0.000 2.408 27 F HA 0.225 4.755 4.527 0.004 0.000 0.344 27 F C 1.115 176.919 175.800 0.005 0.000 1.112 27 F CA -0.761 57.240 58.000 0.002 0.000 1.096 27 F CB 1.080 40.082 39.000 0.003 0.000 1.129 27 F HN -0.270 nan 8.300 nan 0.000 0.486 28 E N 2.069 122.369 120.200 0.167 0.000 2.373 28 E HA 0.031 4.384 4.350 0.004 0.000 0.263 28 E C -0.429 176.235 176.600 0.106 0.000 1.073 28 E CA -0.056 56.404 56.400 0.100 0.000 0.894 28 E CB 0.544 30.283 29.700 0.064 0.000 1.008 28 E HN 0.562 nan 8.360 nan 0.000 0.420 29 D N 0.457 120.902 120.400 0.075 0.000 2.697 29 D HA -0.161 4.481 4.640 0.004 0.000 0.238 29 D C -1.048 175.295 176.300 0.072 0.000 1.152 29 D CA 0.572 54.611 54.000 0.064 0.000 0.666 29 D CB -0.945 39.888 40.800 0.056 0.000 1.037 29 D HN 0.048 nan 8.370 nan 0.000 0.423 30 V N 0.704 120.665 119.914 0.078 0.000 2.540 30 V HA 0.654 4.777 4.120 0.004 0.000 0.302 30 V C -0.207 175.929 176.094 0.071 0.000 1.035 30 V CA 0.030 62.375 62.300 0.075 0.000 0.873 30 V CB 2.145 34.023 31.823 0.092 0.000 0.992 30 V HN 0.368 nan 8.190 nan 0.000 0.428 31 S N 6.886 122.633 115.700 0.078 0.000 2.548 31 S HA 0.787 5.260 4.470 0.004 0.000 0.286 31 S C -1.131 173.540 174.600 0.119 0.000 1.098 31 S CA -0.736 57.523 58.200 0.098 0.000 0.930 31 S CB 1.824 65.090 63.200 0.110 0.000 1.070 31 S HN 0.581 nan 8.310 nan 0.000 0.480 32 I N 1.608 122.256 120.570 0.131 0.000 2.503 32 I HA 0.403 4.576 4.170 0.004 0.000 0.282 32 I C -0.467 175.781 176.117 0.219 0.000 1.059 32 I CA -0.473 60.917 61.300 0.151 0.000 1.081 32 I CB 1.725 39.757 38.000 0.053 0.000 1.210 32 I HN 0.656 nan 8.210 nan 0.000 0.450 33 E N 5.816 126.154 120.200 0.229 0.000 2.231 33 E HA 0.530 4.883 4.350 0.004 0.000 0.277 33 E C -0.881 175.799 176.600 0.132 0.000 0.999 33 E CA -0.880 55.648 56.400 0.212 0.000 0.827 33 E CB 2.401 32.284 29.700 0.304 0.000 1.101 33 E HN 0.456 nan 8.360 nan 0.000 0.393 34 L N 2.696 123.982 121.223 0.105 0.000 2.319 34 L HA 0.200 4.542 4.340 0.004 0.000 0.280 34 L C -0.302 176.585 176.870 0.028 0.000 1.099 34 L CA -0.470 54.397 54.840 0.044 0.000 0.828 34 L CB 0.696 42.749 42.059 -0.010 0.000 1.150 34 L HN 0.220 nan 8.230 nan 0.000 0.442 35 V N 3.980 123.891 119.914 -0.004 0.000 2.394 35 V HA 0.165 4.287 4.120 0.004 0.000 0.282 35 V C 0.583 176.668 176.094 -0.015 0.000 1.031 35 V CA 0.000 62.303 62.300 0.004 0.000 0.881 35 V CB 1.607 33.434 31.823 0.006 0.000 0.982 35 V HN 0.864 nan 8.190 nan 0.000 0.451 36 E N 2.337 122.516 120.200 -0.035 0.000 2.485 36 E HA 0.212 4.564 4.350 0.004 0.000 0.213 36 E C 0.339 176.891 176.600 -0.080 0.000 0.923 36 E CA 0.343 56.716 56.400 -0.045 0.000 1.054 36 E CB 1.163 30.842 29.700 -0.035 0.000 1.077 36 E HN 0.776 nan 8.360 nan 0.000 0.509 37 S N -0.345 115.267 115.700 -0.146 0.000 2.655 37 S HA 0.441 4.913 4.470 0.004 0.000 0.266 37 S C -3.024 171.292 174.600 -0.473 0.000 1.149 37 S CA -1.356 56.709 58.200 -0.225 0.000 0.818 37 S CB 1.191 64.309 63.200 -0.136 0.000 1.130 37 S HN -0.253 nan 8.310 nan 0.000 0.476 38 P HA 0.711 nan 4.420 nan 0.000 0.274 38 P C -0.620 176.467 177.300 -0.354 0.000 1.237 38 P CA -0.185 62.439 63.100 -0.793 0.000 0.793 38 P CB 0.314 31.838 31.700 -0.293 0.000 0.977 43 Y N 0.309 120.813 120.300 0.340 0.000 2.419 43 Y HA 0.224 4.777 4.550 0.005 0.000 0.328 43 Y C 0.908 176.913 175.900 0.175 0.000 1.162 43 Y CA -0.188 58.090 58.100 0.296 0.000 1.174 43 Y CB 1.315 39.920 38.460 0.241 0.000 1.228 43 Y HN 0.541 nan 8.280 nan 0.000 0.473 44 D N 0.821 121.376 120.400 0.258 0.000 2.137 44 D HA -0.021 4.622 4.640 0.004 0.000 0.202 44 D C -0.224 176.150 176.300 0.124 0.000 0.970 44 D CA 1.343 55.435 54.000 0.154 0.000 0.837 44 D CB 0.377 41.233 40.800 0.094 0.000 0.981 44 D HN 0.234 nan 8.370 nan 0.000 0.475 45 L N 1.286 122.547 121.223 0.064 0.000 2.406 45 L HA 0.320 4.663 4.340 0.004 0.000 0.270 45 L C -1.595 175.122 176.870 -0.256 0.000 0.982 45 L CA -0.730 54.036 54.840 -0.122 0.000 0.843 45 L CB 1.772 43.709 42.059 -0.203 0.000 1.225 45 L HN -0.133 nan 8.230 nan 0.000 0.412 46 L N 4.625 125.622 121.223 -0.376 0.000 2.296 46 L HA 0.544 4.886 4.340 0.004 0.000 0.286 46 L C -1.238 175.362 176.870 -0.450 0.000 1.023 46 L CA 0.228 54.793 54.840 -0.458 0.000 0.812 46 L CB 1.364 43.008 42.059 -0.693 0.000 1.223 46 L HN 0.331 nan 8.230 nan 0.000 0.421 47 F N 5.633 125.478 119.950 -0.175 0.000 2.415 47 F HA 0.502 5.032 4.527 0.005 0.000 0.348 47 F C 0.076 175.809 175.800 -0.111 0.000 1.119 47 F CA -0.431 57.501 58.000 -0.114 0.000 1.069 47 F CB 1.291 40.240 39.000 -0.086 0.000 1.124 47 F HN 0.262 nan 8.300 nan 0.000 0.472 48 I N 6.208 126.839 120.570 0.101 0.000 2.388 48 I HA 0.295 4.467 4.170 0.004 0.000 0.281 48 I C -2.463 173.669 176.117 0.026 0.000 1.046 48 I CA -1.870 59.445 61.300 0.025 0.000 1.187 48 I CB 0.610 38.587 38.000 -0.038 0.000 1.351 48 I HN 0.303 nan 8.210 nan 0.000 0.472 49 P HA 0.693 nan 4.420 nan 0.000 0.306 49 P C -0.250 177.033 177.300 -0.027 0.000 1.309 49 P CA -0.598 62.493 63.100 -0.016 0.000 0.759 49 P CB 1.208 32.897 31.700 -0.019 0.000 1.314 50 G N -2.527 106.259 108.800 -0.023 0.000 2.306 50 G HA2 0.378 4.340 3.960 0.004 0.000 0.340 50 G HA3 0.378 4.340 3.960 0.004 0.000 0.340 50 G C -2.128 172.784 174.900 0.020 0.000 1.630 50 G CA -0.592 44.504 45.100 -0.007 0.000 0.937 50 G HN 0.355 nan 8.290 nan 0.000 0.693 51 V N 1.556 121.500 119.914 0.050 0.000 2.532 51 V HA 0.961 5.084 4.120 0.004 0.000 0.294 51 V C 0.740 176.886 176.094 0.087 0.000 1.036 51 V CA 0.657 63.011 62.300 0.090 0.000 0.876 51 V CB 0.635 32.535 31.823 0.127 0.000 1.012 51 V HN 2.464 nan 8.190 nan 0.000 0.432 52 G N 2.787 111.650 108.800 0.106 0.000 2.513 52 G HA2 0.163 4.125 3.960 0.004 0.000 0.182 52 G HA3 0.163 4.125 3.960 0.004 0.000 0.182 52 G C -1.335 173.666 174.900 0.168 0.000 1.190 52 G CA -0.641 44.537 45.100 0.130 0.000 0.987 52 G HN 0.714 nan 8.290 nan 0.000 0.479 53 H N 0.349 119.463 119.070 0.073 0.000 2.527 53 H HA 0.393 4.952 4.556 0.004 0.000 0.321 53 H C 0.995 176.374 175.328 0.084 0.000 1.087 53 H CA -0.338 55.762 56.048 0.087 0.000 1.337 53 H CB 1.227 31.030 29.762 0.069 0.000 1.440 53 H HN 0.317 nan 8.280 nan 0.000 0.490 54 F N 4.079 123.779 119.950 -0.418 0.000 2.147 54 F HA -0.230 4.299 4.527 0.003 0.000 0.301 54 F C 2.099 177.843 175.800 -0.093 0.000 1.084 54 F CA 2.065 59.910 58.000 -0.260 0.000 1.268 54 F CB -0.247 38.537 39.000 -0.359 0.000 1.009 54 F HN 0.733 nan 8.300 nan 0.000 0.486 55 G N -0.419 108.517 108.800 0.227 0.000 2.511 55 G HA2 -0.194 3.768 3.960 0.004 0.000 0.216 55 G HA3 -0.194 3.768 3.960 0.004 0.000 0.216 55 G C 0.687 175.673 174.900 0.145 0.000 1.218 55 G CA 0.264 45.550 45.100 0.310 0.000 0.788 55 G HN 0.226 nan 8.290 nan 0.000 0.560 56 E N 0.479 120.782 120.200 0.171 0.000 2.418 56 E HA 0.310 4.662 4.350 0.004 0.000 0.261 56 E C 1.383 177.978 176.600 -0.009 0.000 1.070 56 E CA 0.933 57.371 56.400 0.063 0.000 0.931 56 E CB 0.757 30.500 29.700 0.071 0.000 0.954 56 E HN 0.410 nan 8.360 nan 0.000 0.439 57 G N 2.942 111.723 108.800 -0.031 0.000 2.640 57 G HA2 -0.348 3.614 3.960 0.004 0.000 0.226 57 G HA3 -0.348 3.614 3.960 0.004 0.000 0.226 57 G C 1.144 175.975 174.900 -0.115 0.000 1.222 57 G CA 0.522 45.578 45.100 -0.072 0.000 0.729 57 G HN 0.488 nan 8.290 nan 0.000 0.516 58 M N 1.066 120.562 119.600 -0.173 0.000 2.229 58 M HA -0.010 4.472 4.480 0.004 0.000 0.264 58 M C 3.077 179.336 176.300 -0.068 0.000 1.063 58 M CA 2.596 57.792 55.300 -0.174 0.000 1.114 58 M CB -0.946 31.508 32.600 -0.244 0.000 1.387 58 M HN 0.701 nan 8.290 nan 0.000 0.420 59 R N 0.701 121.179 120.500 -0.036 0.000 2.062 59 R HA -0.032 4.311 4.340 0.004 0.000 0.229 59 R C 2.000 178.291 176.300 -0.014 0.000 1.128 59 R CA 1.419 57.513 56.100 -0.010 0.000 0.960 59 R CB -1.204 29.101 30.300 0.007 0.000 0.855 59 R HN 0.473 nan 8.270 nan 0.000 0.432 60 R N 0.468 120.955 120.500 -0.021 0.000 2.189 60 R HA 0.108 4.450 4.340 0.004 0.000 0.223 60 R C 2.280 178.570 176.300 -0.018 0.000 1.092 60 R CA 1.305 57.395 56.100 -0.018 0.000 0.989 60 R CB -0.371 29.918 30.300 -0.018 0.000 0.876 60 R HN 0.368 nan 8.270 nan 0.000 0.457 61 L N -0.110 121.098 121.223 -0.025 0.000 2.240 61 L HA -0.046 4.296 4.340 0.004 0.000 0.211 61 L C 2.462 179.331 176.870 -0.001 0.000 1.106 61 L CA 0.937 55.769 54.840 -0.013 0.000 0.793 61 L CB -0.244 41.798 42.059 -0.027 0.000 0.927 61 L HN 0.122 nan 8.230 nan 0.000 0.446 62 R N 0.612 121.108 120.500 -0.006 0.000 2.061 62 R HA -0.122 4.221 4.340 0.004 0.000 0.230 62 R C 1.729 178.030 176.300 0.002 0.000 1.140 62 R CA 1.265 57.367 56.100 0.002 0.000 0.940 62 R CB -0.294 30.008 30.300 0.002 0.000 0.839 62 R HN 0.361 nan 8.270 nan 0.000 0.429 63 E N 0.544 120.743 120.200 -0.002 0.000 2.533 63 E HA -0.094 4.259 4.350 0.004 0.000 0.203 63 E C 0.314 176.909 176.600 -0.007 0.000 1.101 63 E CA 0.374 56.772 56.400 -0.004 0.000 0.894 63 E CB -0.037 29.660 29.700 -0.005 0.000 0.843 63 E HN 0.323 nan 8.360 nan 0.000 0.552 64 N N 0.860 119.556 118.700 -0.006 0.000 2.232 64 N HA -0.035 4.707 4.740 0.004 0.000 0.240 64 N C -0.731 174.772 175.510 -0.011 0.000 1.307 64 N CA 0.019 53.061 53.050 -0.013 0.000 0.859 64 N CB 0.825 39.302 38.487 -0.017 0.000 1.260 64 N HN -0.034 nan 8.380 nan 0.000 0.501 65 D N 1.095 121.497 120.400 0.004 0.000 2.697 65 D HA -0.178 4.464 4.640 0.004 0.000 0.235 65 D C 0.544 176.872 176.300 0.046 0.000 1.167 65 D CA 0.483 54.494 54.000 0.018 0.000 0.656 65 D CB -0.969 39.834 40.800 0.005 0.000 1.025 65 D HN 0.407 nan 8.370 nan 0.000 0.419 66 L N -0.130 121.134 121.223 0.067 0.000 2.642 66 L HA 0.248 4.590 4.340 0.004 0.000 0.233 66 L C 2.476 179.439 176.870 0.156 0.000 1.077 66 L CA -0.348 54.580 54.840 0.145 0.000 0.879 66 L CB -0.022 42.105 42.059 0.112 0.000 1.151 66 L HN 0.196 nan 8.230 nan 0.000 0.495 67 I N 0.526 121.145 120.570 0.083 0.000 2.194 67 I HA -0.356 3.816 4.170 0.004 0.000 0.246 67 I C 1.904 178.064 176.117 0.072 0.000 1.093 67 I CA 1.549 62.883 61.300 0.055 0.000 1.355 67 I CB -0.228 37.789 38.000 0.029 0.000 1.046 67 I HN 0.348 nan 8.210 nan 0.000 0.413 68 D N 0.113 120.571 120.400 0.095 0.000 2.162 68 D HA -0.144 4.499 4.640 0.004 0.000 0.203 68 D C 1.960 178.354 176.300 0.155 0.000 0.967 68 D CA 0.949 55.006 54.000 0.095 0.000 0.840 68 D CB -0.093 40.757 40.800 0.083 0.000 0.972 68 D HN 0.216 nan 8.370 nan 0.000 0.482 69 F N 1.669 121.654 119.950 0.058 0.000 2.161 69 F HA -0.191 4.339 4.527 0.004 0.000 0.300 69 F C 2.109 178.050 175.800 0.234 0.000 1.089 69 F CA 0.870 58.942 58.000 0.121 0.000 1.282 69 F CB -0.211 38.872 39.000 0.138 0.000 1.010 69 F HN -0.236 nan 8.300 nan 0.000 0.485 70 V N 0.073 120.071 119.914 0.139 0.000 2.446 70 V HA -0.171 3.951 4.120 0.004 0.000 0.244 70 V C 2.831 178.930 176.094 0.008 0.000 1.039 70 V CA 2.056 64.379 62.300 0.038 0.000 1.045 70 V CB -1.300 30.525 31.823 0.004 0.000 0.681 70 V HN 0.318 nan 8.190 nan 0.000 0.459 71 R N 0.822 121.324 120.500 0.004 0.000 2.103 71 R HA -0.241 4.101 4.340 0.004 0.000 0.242 71 R C 2.352 178.625 176.300 -0.046 0.000 1.142 71 R CA 2.595 58.681 56.100 -0.022 0.000 0.960 71 R CB -1.530 nan 30.300 nan 0.000 0.858 71 R HN 0.631 nan 8.270 nan 0.000 0.439 72 K N 0.156 120.517 120.400 -0.066 0.000 2.211 72 K HA -0.102 4.221 4.320 0.004 0.000 0.203 72 K C 2.118 178.591 176.600 -0.212 0.000 1.050 72 K CA 1.695 57.900 56.287 -0.136 0.000 0.945 72 K CB -0.681 nan 32.500 nan 0.000 0.732 72 K HN 0.867 nan 8.250 nan 0.000 0.451 73 H N -0.227 118.715 119.070 -0.213 0.000 2.299 73 H HA -0.013 4.546 4.556 0.005 0.000 0.302 73 H C 2.301 177.531 175.328 -0.162 0.000 1.078 73 H CA 1.755 57.677 56.048 -0.210 0.000 1.323 73 H CB 0.026 29.636 29.762 -0.253 0.000 1.381 73 H HN 0.135 nan 8.280 nan 0.000 0.498 74 V N 0.184 120.084 119.914 -0.024 0.000 2.282 74 V HA -0.291 3.832 4.120 0.004 0.000 0.249 74 V C 2.323 178.362 176.094 -0.091 0.000 1.057 74 V CA 2.227 64.477 62.300 -0.084 0.000 1.032 74 V CB -0.680 31.085 31.823 -0.096 0.000 0.645 74 V HN 0.435 nan 8.190 nan 0.000 0.447 75 E N -0.390 119.761 120.200 -0.082 0.000 2.160 75 E HA -0.279 4.074 4.350 0.004 0.000 0.195 75 E C 1.571 178.121 176.600 -0.082 0.000 0.991 75 E CA 1.364 57.717 56.400 -0.078 0.000 0.810 75 E CB -0.420 29.238 29.700 -0.070 0.000 0.742 75 E HN 0.811 nan 8.360 nan 0.000 0.466 76 D N -0.990 119.352 120.400 -0.096 0.000 2.460 76 D HA 0.170 4.812 4.640 0.004 0.000 0.229 76 D C 0.563 176.813 176.300 -0.083 0.000 1.170 76 D CA 1.106 55.050 54.000 -0.093 0.000 0.827 76 D CB -0.262 40.464 40.800 -0.123 0.000 0.973 76 D HN 0.408 nan 8.370 nan 0.000 0.496 77 E N -1.237 118.905 120.200 -0.096 0.000 2.722 77 E HA -0.270 4.083 4.350 0.004 0.000 0.265 77 E C 0.440 176.965 176.600 -0.124 0.000 1.081 77 E CA 1.228 57.555 56.400 -0.121 0.000 0.781 77 E CB -2.798 26.848 29.700 -0.090 0.000 1.372 77 E HN 0.321 nan 8.360 nan 0.000 0.423 78 R N -1.886 118.565 120.500 -0.082 0.000 2.560 78 R HA 0.644 4.987 4.340 0.004 0.000 0.270 78 R C 0.140 176.391 176.300 -0.082 0.000 1.074 78 R CA -0.312 55.788 56.100 -0.001 0.000 1.140 78 R CB 0.297 30.672 30.300 0.125 0.000 1.073 78 R HN 0.521 nan 8.270 nan 0.000 0.527 79 Y N -0.130 120.136 120.300 -0.058 0.000 2.359 79 Y HA 0.377 4.929 4.550 0.004 0.000 0.334 79 Y C 0.297 176.075 175.900 -0.204 0.000 1.058 79 Y CA 0.013 58.041 58.100 -0.120 0.000 1.244 79 Y CB 1.257 39.640 38.460 -0.129 0.000 1.187 79 Y HN 0.251 nan 8.280 nan 0.000 0.510 80 V N 5.348 125.202 119.914 -0.100 0.000 2.409 80 V HA 0.373 4.495 4.120 0.004 0.000 0.290 80 V C -0.904 175.084 176.094 -0.177 0.000 1.017 80 V CA -0.878 61.309 62.300 -0.188 0.000 0.841 80 V CB 1.471 33.184 31.823 -0.182 0.000 1.003 80 V HN 0.435 nan 8.190 nan 0.000 0.426 81 V N 3.863 123.642 119.914 -0.225 0.000 2.376 81 V HA 0.676 4.799 4.120 0.004 0.000 0.287 81 V C 0.743 176.823 176.094 -0.023 0.000 1.015 81 V CA -0.421 61.797 62.300 -0.136 0.000 0.834 81 V CB 1.797 33.536 31.823 -0.140 0.000 1.001 81 V HN 0.901 nan 8.190 nan 0.000 0.428 82 G N 3.616 112.371 108.800 -0.075 0.000 2.338 82 G HA2 0.553 4.515 3.960 0.004 0.000 0.298 82 G HA3 0.553 4.515 3.960 0.004 0.000 0.298 82 G C -0.800 174.084 174.900 -0.028 0.000 1.140 82 G CA -0.283 44.787 45.100 -0.051 0.000 0.860 82 G HN 0.537 nan 8.290 nan 0.000 0.470 83 V N 2.732 122.638 119.914 -0.012 0.000 2.487 83 V HA 0.388 4.510 4.120 0.004 0.000 0.298 83 V C 0.820 176.817 176.094 -0.161 0.000 1.028 83 V CA -0.377 61.871 62.300 -0.086 0.000 0.860 83 V CB 0.177 31.956 31.823 -0.073 0.000 0.991 83 V HN 1.244 nan 8.190 nan 0.000 0.427 84 C N 3.394 122.546 119.300 -0.246 0.000 0.175 84 C HA -0.300 4.163 4.460 0.004 0.000 0.017 84 C C 2.062 177.007 174.990 -0.074 0.000 0.172 84 C CA 0.902 59.790 59.018 -0.217 0.000 0.499 84 C CB -1.937 25.630 27.740 -0.288 0.000 3.212 84 C HN 0.955 nan 8.230 nan 0.000 1.118 85 L N 2.333 123.541 121.223 -0.026 0.000 2.081 85 L HA 0.048 4.390 4.340 0.004 0.000 0.212 85 L C 2.314 179.171 176.870 -0.022 0.000 1.080 85 L CA 3.184 58.032 54.840 0.013 0.000 0.754 85 L CB -1.204 40.858 42.059 0.006 0.000 0.893 85 L HN 0.823 nan 8.230 nan 0.000 0.433 86 G N -0.659 108.111 108.800 -0.049 0.000 2.475 86 G HA2 -0.391 3.572 3.960 0.004 0.000 0.220 86 G HA3 -0.391 3.572 3.960 0.004 0.000 0.220 86 G C 1.633 176.506 174.900 -0.044 0.000 1.125 86 G CA 1.179 46.244 45.100 -0.058 0.000 0.755 86 G HN 0.546 nan 8.290 nan 0.000 0.565 87 M N -0.136 119.448 119.600 -0.026 0.000 2.132 87 M HA -0.028 4.454 4.480 0.004 0.000 0.263 87 M C 2.627 179.031 176.300 0.172 0.000 1.065 87 M CA 1.596 56.902 55.300 0.009 0.000 1.122 87 M CB -0.135 32.453 32.600 -0.021 0.000 1.365 87 M HN 0.249 nan 8.290 nan 0.000 0.411 88 Q N 0.212 120.140 119.800 0.214 0.000 2.226 88 Q HA -0.146 4.197 4.340 0.004 0.000 0.204 88 Q C 1.793 178.108 176.000 0.525 0.000 0.975 88 Q CA 1.062 57.105 55.803 0.402 0.000 0.866 88 Q CB -0.158 28.797 28.738 0.362 0.000 0.915 88 Q HN 0.418 nan 8.270 nan 0.000 0.440 89 L N 0.062 121.384 121.223 0.166 0.000 2.291 89 L HA -0.103 4.240 4.340 0.004 0.000 0.214 89 L C 1.812 178.700 176.870 0.029 0.000 1.120 89 L CA 1.302 56.116 54.840 -0.044 0.000 0.799 89 L CB -0.463 41.448 42.059 -0.246 0.000 0.925 89 L HN 0.236 nan 8.230 nan 0.000 0.446 90 L N -2.257 118.949 121.223 -0.029 0.000 2.353 90 L HA -0.121 4.221 4.340 0.004 0.000 0.220 90 L C 0.799 177.467 176.870 -0.337 0.000 1.133 90 L CA 0.514 55.200 54.840 -0.256 0.000 0.798 90 L CB -0.386 41.394 42.059 -0.465 0.000 0.922 90 L HN 0.058 nan 8.230 nan 0.000 0.445 91 F N -0.706 119.284 119.950 0.066 0.000 2.377 91 F HA 0.149 4.679 4.527 0.004 0.000 0.335 91 F C 1.744 177.596 175.800 0.087 0.000 1.099 91 F CA -0.555 57.478 58.000 0.055 0.000 1.072 91 F CB 0.488 39.514 39.000 0.044 0.000 1.417 91 F HN -0.247 nan 8.300 nan 0.000 0.495 92 E N -0.181 120.183 120.200 0.274 0.000 2.122 92 E HA -0.000 4.352 4.350 0.004 0.000 0.190 92 E C -0.504 176.154 176.600 0.097 0.000 0.977 92 E CA 0.760 57.245 56.400 0.143 0.000 0.820 92 E CB 0.179 29.938 29.700 0.098 0.000 0.770 92 E HN 0.598 nan 8.360 nan 0.000 0.462 93 E N -0.723 119.476 120.200 -0.001 0.000 2.396 93 E HA 0.444 4.796 4.350 0.004 0.000 0.280 93 E C -1.227 175.049 176.600 -0.540 0.000 1.065 93 E CA -0.710 55.557 56.400 -0.222 0.000 0.831 93 E CB 1.579 31.196 29.700 -0.138 0.000 1.272 93 E HN -0.078 nan 8.360 nan 0.000 0.443 94 S N -0.585 114.543 115.700 -0.954 0.000 2.634 94 S HA 0.289 4.762 4.470 0.004 0.000 0.296 94 S C 0.039 174.286 174.600 -0.588 0.000 1.104 94 S CA -0.446 57.189 58.200 -0.941 0.000 0.920 94 S CB 1.778 64.001 63.200 -1.627 0.000 1.111 94 S HN 0.619 nan 8.310 nan 0.000 0.493 95 E N 0.738 120.649 120.200 -0.482 0.000 2.140 95 E HA -0.017 4.336 4.350 0.004 0.000 0.191 95 E C 1.325 177.695 176.600 -0.383 0.000 0.973 95 E CA 0.221 56.439 56.400 -0.303 0.000 0.829 95 E CB -0.069 29.566 29.700 -0.109 0.000 0.781 95 E HN 0.805 nan 8.360 nan 0.000 0.466 96 E N 0.592 120.283 120.200 -0.849 0.000 2.339 96 E HA -0.186 4.167 4.350 0.004 0.000 0.201 96 E C 0.188 176.539 176.600 -0.416 0.000 1.015 96 E CA 0.952 56.842 56.400 -0.850 0.000 0.841 96 E CB 0.105 29.075 29.700 -1.217 0.000 0.754 96 E HN 0.139 nan 8.360 nan 0.000 0.508 97 A N 1.081 123.679 122.820 -0.370 0.000 3.365 97 A HA 0.305 4.628 4.320 0.004 0.000 0.258 97 A C -2.631 174.917 177.584 -0.060 0.000 0.964 97 A CA -1.198 50.766 52.037 -0.121 0.000 0.988 97 A CB 0.275 19.244 19.000 -0.052 0.000 1.193 97 A HN 0.014 nan 8.150 nan 0.000 0.508 98 P HA 0.127 nan 4.420 nan 0.000 0.266 98 P C 1.276 178.576 177.300 0.001 0.000 1.162 98 P CA 2.337 65.416 63.100 -0.034 0.000 0.758 98 P CB 0.380 32.075 31.700 -0.008 0.000 0.774 99 G N 0.466 109.263 108.800 -0.005 0.000 2.234 99 G HA2 -0.230 3.732 3.960 0.004 0.000 0.260 99 G HA3 -0.230 3.732 3.960 0.004 0.000 0.260 99 G C -0.021 174.903 174.900 0.039 0.000 0.987 99 G CA 0.148 45.259 45.100 0.017 0.000 0.625 99 G HN 0.632 nan 8.290 nan 0.000 0.532 100 V N 1.246 121.193 119.914 0.056 0.000 2.398 100 V HA 0.757 4.879 4.120 0.004 0.000 0.286 100 V C 0.777 176.951 176.094 0.134 0.000 1.026 100 V CA -0.159 62.210 62.300 0.115 0.000 0.868 100 V CB 1.234 33.176 31.823 0.198 0.000 0.982 100 V HN 0.799 nan 8.190 nan 0.000 0.443 101 K N 2.743 123.216 120.400 0.121 0.000 2.326 101 K HA 0.675 4.997 4.320 0.004 0.000 0.275 101 K C 0.646 177.376 176.600 0.216 0.000 1.018 101 K CA 0.282 56.646 56.287 0.127 0.000 0.962 101 K CB 0.658 33.204 32.500 0.076 0.000 0.953 101 K HN 1.068 nan 8.250 nan 0.000 0.475 102 G N -0.354 108.601 108.800 0.259 0.000 2.574 102 G HA2 0.427 4.389 3.960 0.004 0.000 0.248 102 G HA3 0.427 4.389 3.960 0.004 0.000 0.248 102 G C 0.983 175.947 174.900 0.107 0.000 1.422 102 G CA -0.383 44.889 45.100 0.288 0.000 1.051 102 G HN 0.553 nan 8.290 nan 0.000 0.560 103 L N -0.421 120.833 121.223 0.052 0.000 2.313 103 L HA 0.055 4.398 4.340 0.004 0.000 0.214 103 L C 1.559 178.416 176.870 -0.021 0.000 1.119 103 L CA 0.820 55.654 54.840 -0.011 0.000 0.809 103 L CB -0.256 41.768 42.059 -0.059 0.000 0.933 103 L HN 0.518 nan 8.230 nan 0.000 0.449 104 S N -0.438 115.260 115.700 -0.004 0.000 3.587 104 S HA -0.200 4.273 4.470 0.004 0.000 0.337 104 S C 1.125 175.672 174.600 -0.088 0.000 1.119 104 S CA 0.516 58.703 58.200 -0.020 0.000 0.976 104 S CB -1.784 61.420 63.200 0.007 0.000 0.922 104 S HN 0.362 nan 8.310 nan 0.000 0.503 105 L N -0.447 120.680 121.223 -0.159 0.000 2.131 105 L HA 0.216 4.559 4.340 0.004 0.000 0.206 105 L C 0.979 177.678 176.870 -0.285 0.000 1.087 105 L CA 1.232 55.950 54.840 -0.203 0.000 0.767 105 L CB 0.015 41.941 42.059 -0.222 0.000 0.917 105 L HN 0.440 nan 8.230 nan 0.000 0.441 106 I N 0.045 120.361 120.570 -0.423 0.000 2.474 106 I HA 0.149 4.322 4.170 0.004 0.000 0.294 106 I C -0.345 175.633 176.117 -0.232 0.000 1.005 106 I CA -0.950 60.047 61.300 -0.505 0.000 1.113 106 I CB 1.809 39.307 38.000 -0.837 0.000 1.289 106 I HN 0.025 nan 8.210 nan 0.000 0.436 107 E N 5.118 125.296 120.200 -0.035 0.000 2.324 107 E HA 0.551 4.904 4.350 0.004 0.000 0.271 107 E C 0.191 176.997 176.600 0.343 0.000 1.028 107 E CA -0.226 56.263 56.400 0.147 0.000 0.890 107 E CB 1.126 30.910 29.700 0.140 0.000 1.004 107 E HN 0.877 nan 8.360 nan 0.000 0.431 108 G N 2.410 111.417 108.800 0.346 0.000 2.359 108 G HA2 0.118 4.081 3.960 0.004 0.000 0.293 108 G HA3 0.118 4.081 3.960 0.004 0.000 0.293 108 G C -1.359 173.616 174.900 0.126 0.000 1.300 108 G CA -0.522 44.726 45.100 0.248 0.000 0.888 108 G HN 0.721 nan 8.290 nan 0.000 0.541 109 N N -1.941 116.674 118.700 -0.142 0.000 2.902 109 N HA 0.718 5.461 4.740 0.004 0.000 0.268 109 N C -1.406 173.913 175.510 -0.318 0.000 1.450 109 N CA -0.597 52.349 53.050 -0.173 0.000 0.819 109 N CB 2.073 40.488 38.487 -0.120 0.000 1.540 109 N HN 0.746 nan 8.380 nan 0.000 0.545 110 V N 0.017 119.765 119.914 -0.275 0.000 2.715 110 V HA 0.679 4.801 4.120 0.004 0.000 0.310 110 V C -0.473 175.533 176.094 -0.146 0.000 1.054 110 V CA -0.688 61.472 62.300 -0.233 0.000 0.928 110 V CB 1.825 33.497 31.823 -0.251 0.000 1.007 110 V HN 0.547 nan 8.190 nan 0.000 0.437 111 V N 2.824 122.737 119.914 -0.003 0.000 2.932 111 V HA 0.382 4.505 4.120 0.004 0.000 0.307 111 V C -0.218 175.992 176.094 0.192 0.000 1.147 111 V CA -1.146 61.199 62.300 0.074 0.000 0.951 111 V CB 2.324 34.137 31.823 -0.017 0.000 1.031 111 V HN 0.904 nan 8.190 nan 0.000 0.426 112 K N 2.749 123.272 120.400 0.205 0.000 2.485 112 K HA 0.305 4.628 4.320 0.004 0.000 0.277 112 K C -0.431 176.067 176.600 -0.169 0.000 0.990 112 K CA -0.092 56.106 56.287 -0.149 0.000 0.994 112 K CB 0.390 32.805 32.500 -0.142 0.000 0.906 112 K HN 0.510 nan 8.250 nan 0.000 0.488 113 L N 4.398 125.461 121.223 -0.267 0.000 2.439 113 L HA 0.112 4.455 4.340 0.004 0.000 0.269 113 L C 1.524 178.298 176.870 -0.159 0.000 1.179 113 L CA 0.075 54.781 54.840 -0.224 0.000 0.828 113 L CB 0.652 42.548 42.059 -0.272 0.000 1.106 113 L HN 0.672 nan 8.230 nan 0.000 0.467 114 R N 0.652 121.072 120.500 -0.133 0.000 2.339 114 R HA -0.011 4.331 4.340 0.004 0.000 0.199 114 R C 0.521 176.749 176.300 -0.121 0.000 1.018 114 R CA -0.002 56.033 56.100 -0.109 0.000 1.036 114 R CB 0.014 30.259 30.300 -0.092 0.000 0.899 114 R HN 0.528 nan 8.270 nan 0.000 0.473 115 S N -0.275 115.341 115.700 -0.139 0.000 2.610 115 S HA 0.087 4.560 4.470 0.004 0.000 0.273 115 S C 1.306 175.849 174.600 -0.096 0.000 1.274 115 S CA -0.616 57.489 58.200 -0.159 0.000 1.023 115 S CB 1.405 64.465 63.200 -0.234 0.000 0.962 115 S HN 0.091 nan 8.310 nan 0.000 0.523 116 R N 1.964 122.411 120.500 -0.089 0.000 2.153 116 R HA 0.245 4.587 4.340 0.004 0.000 0.218 116 R C 0.842 177.128 176.300 -0.022 0.000 1.072 116 R CA 0.513 56.582 56.100 -0.052 0.000 0.990 116 R CB -0.583 29.689 30.300 -0.047 0.000 0.889 116 R HN 0.507 nan 8.270 nan 0.000 0.452 117 R N 1.115 121.611 120.500 -0.007 0.000 2.205 117 R HA 0.453 4.796 4.340 0.004 0.000 0.342 117 R C -0.774 175.612 176.300 0.143 0.000 1.058 117 R CA 0.015 56.159 56.100 0.073 0.000 0.904 117 R CB 0.146 30.520 30.300 0.124 0.000 1.089 117 R HN 0.208 nan 8.270 nan 0.000 0.471 118 L N 4.381 125.645 121.223 0.069 0.000 2.434 118 L HA 0.510 4.853 4.340 0.004 0.000 0.260 118 L C -2.039 174.833 176.870 0.002 0.000 0.983 118 L CA -2.083 52.774 54.840 0.028 0.000 0.820 118 L CB 2.361 44.392 42.059 -0.047 0.000 1.361 118 L HN 0.403 nan 8.230 nan 0.000 0.410 119 P HA 0.127 nan 4.420 nan 0.000 0.276 119 P C -0.839 176.405 177.300 -0.094 0.000 1.252 119 P CA -0.384 62.675 63.100 -0.067 0.000 0.802 119 P CB 0.353 32.024 31.700 -0.048 0.000 1.035 120 H N 1.908 120.745 119.070 -0.389 0.000 3.082 120 H HA 0.256 4.815 4.556 0.005 0.000 0.275 120 H C -0.753 174.398 175.328 -0.295 0.000 1.032 120 H CA -0.029 55.591 56.048 -0.713 0.000 1.477 120 H CB 0.063 29.255 29.762 -0.951 0.000 1.520 120 H HN 0.285 nan 8.280 nan 0.000 0.521 121 M N 6.134 125.479 119.600 -0.425 0.000 2.183 121 M HA 0.402 4.885 4.480 0.004 0.000 0.277 121 M C -1.096 175.101 176.300 -0.171 0.000 0.995 121 M CA 0.098 55.259 55.300 -0.233 0.000 0.969 121 M CB 1.562 34.105 32.600 -0.095 0.000 1.659 121 M HN 0.876 nan 8.290 nan 0.000 0.462 122 G N 3.268 111.985 108.800 -0.139 0.000 2.325 122 G HA2 0.035 3.998 3.960 0.004 0.000 0.285 122 G HA3 0.035 3.998 3.960 0.004 0.000 0.285 122 G C -2.426 172.501 174.900 0.046 0.000 1.303 122 G CA -1.078 44.013 45.100 -0.016 0.000 0.970 122 G HN 0.743 nan 8.290 nan 0.000 0.490 123 W N 1.552 122.958 121.300 0.177 0.000 2.345 123 W HA 0.676 5.338 4.660 0.003 0.000 0.308 123 W C 0.416 177.217 176.519 0.469 0.000 1.273 123 W CA -0.195 57.343 57.345 0.321 0.000 1.243 123 W CB 1.174 30.768 29.460 0.224 0.000 1.260 123 W HN 0.576 nan 8.180 nan 0.000 0.509 124 N N 1.781 120.921 118.700 0.732 0.000 2.262 124 N HA 0.159 4.901 4.740 0.004 0.000 0.295 124 N C -1.264 174.344 175.510 0.163 0.000 1.161 124 N CA -0.869 52.438 53.050 0.428 0.000 0.767 124 N CB 1.801 40.379 38.487 0.151 0.000 1.499 124 N HN 0.521 nan 8.380 nan 0.000 0.476 125 E N 0.960 120.933 120.200 -0.377 0.000 2.316 125 E HA 0.275 4.628 4.350 0.004 0.000 0.275 125 E C -0.887 175.613 176.600 -0.167 0.000 1.029 125 E CA -0.378 55.678 56.400 -0.573 0.000 0.871 125 E CB 0.720 29.981 29.700 -0.731 0.000 1.022 125 E HN 0.219 nan 8.360 nan 0.000 0.418 126 V N 6.239 126.124 119.914 -0.048 0.000 2.417 126 V HA 0.293 4.416 4.120 0.004 0.000 0.291 126 V C -0.198 175.769 176.094 -0.211 0.000 1.024 126 V CA -0.809 61.394 62.300 -0.161 0.000 0.861 126 V CB 1.415 33.056 31.823 -0.305 0.000 0.985 126 V HN 0.596 nan 8.190 nan 0.000 0.436 127 I N 5.122 125.533 120.570 -0.265 0.000 2.355 127 I HA 0.445 4.618 4.170 0.004 0.000 0.288 127 I C -0.350 175.667 176.117 -0.167 0.000 0.999 127 I CA -0.446 60.778 61.300 -0.127 0.000 1.163 127 I CB 1.082 39.047 38.000 -0.059 0.000 1.316 127 I HN 0.405 nan 8.210 nan 0.000 0.454 128 F N 5.094 125.124 119.950 0.132 0.000 2.385 128 F HA 0.339 4.869 4.527 0.004 0.000 0.336 128 F C 1.739 177.620 175.800 0.135 0.000 1.100 128 F CA -0.409 57.694 58.000 0.172 0.000 1.116 128 F CB 1.321 40.484 39.000 0.272 0.000 1.166 128 F HN 0.395 nan 8.300 nan 0.000 0.511 129 K N 0.488 121.085 120.400 0.328 0.000 2.097 129 K HA -0.113 4.210 4.320 0.004 0.000 0.206 129 K C -0.519 176.203 176.600 0.203 0.000 1.049 129 K CA 1.648 58.061 56.287 0.210 0.000 0.933 129 K CB -0.194 32.410 32.500 0.174 0.000 0.717 129 K HN 0.837 nan 8.250 nan 0.000 0.442 130 D N -4.649 115.906 120.400 0.259 0.000 2.755 130 D HA 0.158 4.801 4.640 0.004 0.000 0.277 130 D C -0.001 176.334 176.300 0.057 0.000 1.261 130 D CA -0.160 53.925 54.000 0.141 0.000 0.759 130 D CB 0.867 41.717 40.800 0.084 0.000 1.279 130 D HN -0.066 nan 8.370 nan 0.000 0.420 131 T N -1.367 113.125 114.554 -0.104 0.000 12.892 131 T HA -0.251 4.102 4.350 0.004 0.000 0.418 131 T C 0.308 174.686 174.700 -0.536 0.000 1.450 131 T CA 1.676 63.536 62.100 -0.399 0.000 2.382 131 T CB -1.978 66.472 68.868 -0.695 0.000 2.816 131 T HN 0.494 nan 8.240 nan 0.000 0.702 132 F N 3.051 122.827 119.950 -0.291 0.000 2.378 132 F HA 0.527 5.057 4.527 0.005 0.000 0.325 132 F C -2.233 173.389 175.800 -0.298 0.000 1.097 132 F CA -2.527 55.141 58.000 -0.554 0.000 1.079 132 F CB 0.222 38.387 39.000 -1.392 0.000 1.240 132 F HN -0.070 nan 8.300 nan 0.000 0.519 133 P HA 0.111 nan 4.420 nan 0.000 0.276 133 P C -1.045 176.562 177.300 0.513 0.000 1.264 133 P CA -0.331 62.925 63.100 0.260 0.000 0.769 133 P CB 0.230 32.063 31.700 0.220 0.000 0.840 134 N N 2.264 121.233 118.700 0.447 0.000 2.454 134 N HA 0.455 5.198 4.740 0.004 0.000 0.254 134 N C 0.938 176.614 175.510 0.277 0.000 1.228 134 N CA 0.854 54.146 53.050 0.403 0.000 0.900 134 N CB 0.252 38.888 38.487 0.248 0.000 1.089 134 N HN 0.633 nan 8.380 nan 0.000 0.449 135 G N 0.075 109.012 108.800 0.229 0.000 2.343 135 G HA2 0.127 4.090 3.960 0.004 0.000 0.289 135 G HA3 0.127 4.090 3.960 0.004 0.000 0.289 135 G C -1.999 172.928 174.900 0.046 0.000 1.295 135 G CA -0.904 44.264 45.100 0.113 0.000 0.869 135 G HN 0.313 nan 8.290 nan 0.000 0.522 136 Y N 0.269 120.562 120.300 -0.011 0.000 2.336 136 Y HA 0.654 5.206 4.550 0.004 0.000 0.335 136 Y C 0.062 176.012 175.900 0.083 0.000 1.046 136 Y CA 0.172 58.368 58.100 0.160 0.000 1.198 136 Y CB 1.049 39.631 38.460 0.203 0.000 1.182 136 Y HN 0.471 nan 8.280 nan 0.000 0.502 137 Y N 0.606 121.086 120.300 0.300 0.000 2.587 137 Y HA 0.695 5.247 4.550 0.004 0.000 0.337 137 Y C -0.089 175.709 175.900 -0.170 0.000 1.065 137 Y CA -1.746 56.305 58.100 -0.083 0.000 1.126 137 Y CB 1.435 39.341 38.460 -0.923 0.000 1.279 137 Y HN 0.571 nan 8.280 nan 0.000 0.489 138 A N 2.244 124.796 122.820 -0.446 0.000 2.302 138 A HA 0.615 4.938 4.320 0.004 0.000 0.295 138 A C -1.351 176.084 177.584 -0.249 0.000 1.235 138 A CA -0.198 51.464 52.037 -0.624 0.000 0.876 138 A CB -0.725 17.696 19.000 -0.964 0.000 1.133 138 A HN 0.532 nan 8.150 nan 0.000 0.533 139 F N 1.461 121.364 119.950 -0.078 0.000 2.458 139 F HA 0.594 5.123 4.527 0.003 0.000 0.330 139 F C 0.152 175.948 175.800 -0.006 0.000 1.082 139 F CA -0.506 57.532 58.000 0.064 0.000 0.995 139 F CB 2.440 41.433 39.000 -0.012 0.000 1.170 139 F HN 0.222 nan 8.300 nan 0.000 0.478 140 V N 2.458 122.584 119.914 0.353 0.000 2.757 140 V HA 0.307 4.429 4.120 0.004 0.000 0.262 140 V C -1.235 175.064 176.094 0.342 0.000 0.971 140 V CA -0.693 61.737 62.300 0.217 0.000 0.906 140 V CB 0.443 32.321 31.823 0.091 0.000 1.056 140 V HN 0.982 nan 8.190 nan 0.000 0.489 141 H N -0.160 118.986 119.070 0.127 0.000 3.042 141 H HA 0.682 5.240 4.556 0.004 0.000 0.346 141 H C -0.140 175.213 175.328 0.041 0.000 1.294 141 H CA -0.166 55.956 56.048 0.125 0.000 1.141 141 H CB 2.072 31.943 29.762 0.182 0.000 1.872 141 H HN -0.001 nan 8.280 nan 0.000 0.541 142 T N 0.009 114.526 114.554 -0.062 0.000 3.018 142 T HA 0.111 4.464 4.350 0.004 0.000 0.246 142 T C -0.297 174.135 174.700 -0.446 0.000 1.026 142 T CA 0.470 62.378 62.100 -0.319 0.000 1.081 142 T CB -0.035 68.618 68.868 -0.358 0.000 0.970 142 T HN 0.406 nan 8.240 nan 0.000 0.475 143 Y N 2.229 122.543 120.300 0.023 0.000 2.387 143 Y HA 0.596 5.149 4.550 0.004 0.000 0.330 143 Y C 0.574 176.525 175.900 0.086 0.000 1.133 143 Y CA -1.429 56.677 58.100 0.010 0.000 1.152 143 Y CB 1.016 39.476 38.460 -0.000 0.000 1.215 143 Y HN 0.032 nan 8.280 nan 0.000 0.466 144 R N 0.995 121.561 120.500 0.111 0.000 2.892 144 R HA 0.946 5.288 4.340 0.004 0.000 0.265 144 R C -1.362 174.931 176.300 -0.013 0.000 1.025 144 R CA -1.249 54.869 56.100 0.029 0.000 0.982 144 R CB 1.446 31.636 30.300 -0.183 0.000 1.185 144 R HN 0.629 nan 8.270 nan 0.000 0.484 145 A N 1.361 124.160 122.820 -0.035 0.000 2.316 145 A HA 0.547 4.870 4.320 0.004 0.000 0.284 145 A C -0.494 176.948 177.584 -0.236 0.000 1.115 145 A CA -0.733 51.125 52.037 -0.298 0.000 0.812 145 A CB 1.053 19.799 19.000 -0.424 0.000 1.064 145 A HN 0.422 nan 8.150 nan 0.000 0.489 146 V N 1.727 121.424 119.914 -0.361 0.000 2.407 146 V HA 0.531 4.653 4.120 0.004 0.000 0.291 146 V C 0.060 176.045 176.094 -0.182 0.000 1.018 146 V CA -0.296 61.892 62.300 -0.187 0.000 0.842 146 V CB 0.220 31.968 31.823 -0.125 0.000 0.996 146 V HN 1.416 nan 8.190 nan 0.000 0.426 147 C N 2.388 121.664 119.300 -0.039 0.000 3.336 147 C HA 0.734 5.197 4.460 0.004 0.000 0.339 147 C C -0.633 174.419 174.990 0.104 0.000 1.468 147 C CA -0.884 58.195 59.018 0.102 0.000 1.287 147 C CB 1.800 29.713 27.740 0.287 0.000 1.682 147 C HN 0.662 nan 8.230 nan 0.000 0.451 148 E N 1.051 121.333 120.200 0.137 0.000 2.366 148 E HA 0.146 4.499 4.350 0.004 0.000 0.266 148 E C 0.911 177.516 176.600 0.008 0.000 1.051 148 E CA -0.135 56.286 56.400 0.034 0.000 0.884 148 E CB 0.734 30.410 29.700 -0.040 0.000 1.006 148 E HN 0.670 nan 8.360 nan 0.000 0.417 149 E N 1.837 122.031 120.200 -0.010 0.000 2.219 149 E HA -0.248 4.105 4.350 0.004 0.000 0.198 149 E C 1.556 178.134 176.600 -0.037 0.000 0.998 149 E CA 0.908 57.305 56.400 -0.006 0.000 0.818 149 E CB 0.171 29.867 29.700 -0.006 0.000 0.741 149 E HN 0.610 nan 8.360 nan 0.000 0.477 150 E N -0.154 119.967 120.200 -0.132 0.000 2.130 150 E HA -0.215 4.138 4.350 0.004 0.000 0.196 150 E C 1.163 177.645 176.600 -0.198 0.000 0.998 150 E CA 1.142 57.400 56.400 -0.237 0.000 0.806 150 E CB 0.036 29.468 29.700 -0.448 0.000 0.738 150 E HN 0.357 nan 8.360 nan 0.000 0.459 151 H N -0.922 118.183 119.070 0.058 0.000 2.586 151 H HA 0.200 4.758 4.556 0.004 0.000 0.273 151 H C -0.212 175.163 175.328 0.077 0.000 0.997 151 H CA -0.079 56.007 56.048 0.063 0.000 1.177 151 H CB 0.340 30.151 29.762 0.082 0.000 1.471 151 H HN -0.041 nan 8.280 nan 0.000 0.538 152 V N 2.458 122.462 119.914 0.149 0.000 2.555 152 V HA -0.000 4.122 4.120 0.004 0.000 0.286 152 V C 1.372 177.538 176.094 0.121 0.000 1.044 152 V CA 0.229 62.599 62.300 0.116 0.000 1.026 152 V CB 2.027 33.893 31.823 0.071 0.000 0.981 152 V HN 0.309 nan 8.190 nan 0.000 0.480 153 L N 3.352 124.654 121.223 0.132 0.000 2.515 153 L HA 0.539 4.881 4.340 0.004 0.000 0.202 153 L C 0.973 177.989 176.870 0.243 0.000 1.056 153 L CA 0.858 55.834 54.840 0.227 0.000 0.847 153 L CB 0.831 43.043 42.059 0.256 0.000 1.131 153 L HN 0.776 nan 8.230 nan 0.000 0.484 154 G N -0.606 108.230 108.800 0.061 0.000 2.519 154 G HA2 0.518 4.481 3.960 0.004 0.000 0.307 154 G HA3 0.518 4.481 3.960 0.004 0.000 0.307 154 G C -1.378 173.394 174.900 -0.213 0.000 1.266 154 G CA -0.142 44.801 45.100 -0.261 0.000 0.970 154 G HN -0.101 nan 8.290 nan 0.000 0.481 155 T N 0.223 114.617 114.554 -0.267 0.000 2.893 155 T HA 0.781 5.134 4.350 0.004 0.000 0.291 155 T C -0.658 173.838 174.700 -0.339 0.000 1.028 155 T CA -0.191 61.751 62.100 -0.263 0.000 0.995 155 T CB 1.891 70.663 68.868 -0.161 0.000 1.051 155 T HN 0.516 nan 8.240 nan 0.000 0.470 156 T N 2.409 116.652 114.554 -0.518 0.000 2.956 156 T HA 0.471 4.824 4.350 0.004 0.000 0.312 156 T C -1.318 173.120 174.700 -0.437 0.000 1.151 156 T CA -0.872 60.915 62.100 -0.521 0.000 1.024 156 T CB 1.753 70.203 68.868 -0.696 0.000 1.140 156 T HN 0.694 nan 8.240 nan 0.000 0.473 157 E N 1.972 122.065 120.200 -0.178 0.000 2.151 157 E HA 0.538 4.891 4.350 0.004 0.000 0.275 157 E C -1.617 175.034 176.600 0.084 0.000 0.936 157 E CA -0.789 55.599 56.400 -0.020 0.000 0.777 157 E CB 1.038 30.728 29.700 -0.016 0.000 1.108 157 E HN 0.541 nan 8.360 nan 0.000 0.401 158 Y N 3.576 123.855 120.300 -0.035 0.000 2.326 158 Y HA 0.347 4.900 4.550 0.004 0.000 0.329 158 Y C -0.758 175.097 175.900 -0.075 0.000 0.973 158 Y CA -1.422 56.602 58.100 -0.126 0.000 1.162 158 Y CB 1.030 39.207 38.460 -0.471 0.000 1.147 158 Y HN 0.816 nan 8.280 nan 0.000 0.456 159 D N 4.720 124.859 120.400 -0.434 0.000 2.699 159 D HA -0.154 4.489 4.640 0.004 0.000 0.239 159 D C 1.120 177.277 176.300 -0.238 0.000 1.136 159 D CA 2.164 55.887 54.000 -0.460 0.000 0.668 159 D CB -1.121 39.190 40.800 -0.816 0.000 1.060 159 D HN 1.343 nan 8.370 nan 0.000 0.429 160 G N 0.028 108.754 108.800 -0.123 0.000 2.184 160 G HA2 -0.362 3.600 3.960 0.004 0.000 0.264 160 G HA3 -0.362 3.600 3.960 0.004 0.000 0.264 160 G C 0.149 175.020 174.900 -0.047 0.000 0.975 160 G CA 0.571 45.629 45.100 -0.070 0.000 0.642 160 G HN 0.650 nan 8.290 nan 0.000 0.536 161 E N 0.408 120.584 120.200 -0.040 0.000 2.113 161 E HA 0.569 4.922 4.350 0.004 0.000 0.273 161 E C 0.279 176.953 176.600 0.124 0.000 0.924 161 E CA -0.954 55.458 56.400 0.020 0.000 0.764 161 E CB 0.446 30.139 29.700 -0.012 0.000 1.104 161 E HN 0.337 nan 8.360 nan 0.000 0.406 162 I N 6.480 127.106 120.570 0.094 0.000 2.331 162 I HA 0.334 4.506 4.170 0.004 0.000 0.292 162 I C -0.260 175.953 176.117 0.160 0.000 0.998 162 I CA -0.644 60.699 61.300 0.072 0.000 1.267 162 I CB 0.226 38.226 38.000 -0.000 0.000 1.386 162 I HN 0.447 nan 8.210 nan 0.000 0.476 163 F N 5.722 125.657 119.950 -0.026 0.000 2.643 163 F HA 0.686 5.216 4.527 0.005 0.000 0.314 163 F C -3.039 172.767 175.800 0.010 0.000 1.096 163 F CA -3.155 54.841 58.000 -0.007 0.000 0.953 163 F CB 0.878 39.883 39.000 0.008 0.000 1.345 163 F HN 0.078 nan 8.300 nan 0.000 0.468 164 P HA 0.163 nan 4.420 nan 0.000 0.273 164 P C 0.243 177.572 177.300 0.048 0.000 1.319 164 P CA 0.009 63.122 63.100 0.023 0.000 0.885 164 P CB 0.883 32.648 31.700 0.107 0.000 1.015 165 S N 2.231 117.834 115.700 -0.162 0.000 2.527 165 S HA 0.332 4.805 4.470 0.004 0.000 0.222 165 S C 0.803 175.477 174.600 0.124 0.000 0.985 165 S CA -0.014 58.241 58.200 0.092 0.000 0.921 165 S CB 0.019 63.316 63.200 0.162 0.000 0.772 165 S HN 0.455 nan 8.310 nan 0.000 0.529 166 A N 0.187 123.027 122.820 0.034 0.000 2.549 166 A HA 0.784 5.106 4.320 0.004 0.000 0.297 166 A C -1.147 176.431 177.584 -0.010 0.000 1.061 166 A CA -0.637 51.402 52.037 0.004 0.000 0.690 166 A CB 1.852 20.989 19.000 0.229 0.000 1.287 166 A HN 0.289 nan 8.150 nan 0.000 0.402 167 V N 1.646 121.489 119.914 -0.119 0.000 3.049 167 V HA 0.859 4.981 4.120 0.004 0.000 0.309 167 V C -0.792 175.242 176.094 -0.099 0.000 1.148 167 V CA -0.636 61.654 62.300 -0.017 0.000 0.990 167 V CB 2.316 34.198 31.823 0.098 0.000 1.039 167 V HN 1.020 nan 8.190 nan 0.000 0.430 168 R N 3.549 124.051 120.500 0.002 0.000 2.542 168 R HA 0.374 4.716 4.340 0.004 0.000 0.284 168 R C -1.675 174.648 176.300 0.039 0.000 1.167 168 R CA -0.641 55.454 56.100 -0.010 0.000 1.000 168 R CB 1.547 31.890 30.300 0.071 0.000 1.229 168 R HN 0.718 nan 8.270 nan 0.000 0.416 169 K N 3.576 123.918 120.400 -0.097 0.000 2.484 169 K HA 0.335 4.657 4.320 0.004 0.000 0.226 169 K C 0.367 176.915 176.600 -0.087 0.000 1.031 169 K CA 0.537 56.763 56.287 -0.102 0.000 1.026 169 K CB 0.821 33.075 32.500 -0.410 0.000 1.412 169 K HN 0.878 nan 8.250 nan 0.000 0.492 170 G N 3.435 112.221 108.800 -0.024 0.000 2.595 170 G HA2 -0.355 3.607 3.960 0.004 0.000 0.297 170 G HA3 -0.355 3.607 3.960 0.004 0.000 0.297 170 G C 0.497 175.315 174.900 -0.136 0.000 1.181 170 G CA 0.015 45.074 45.100 -0.069 0.000 0.963 170 G HN 0.630 nan 8.290 nan 0.000 0.541 171 R N 0.306 120.641 120.500 -0.275 0.000 2.393 171 R HA 0.379 4.722 4.340 0.004 0.000 0.244 171 R C 0.486 176.567 176.300 -0.364 0.000 0.920 171 R CA -0.088 55.676 56.100 -0.561 0.000 1.076 171 R CB 0.232 29.967 30.300 -0.942 0.000 1.119 171 R HN 0.465 nan 8.270 nan 0.000 0.524 172 I N 2.046 122.482 120.570 -0.223 0.000 2.342 172 I HA 0.228 4.400 4.170 0.004 0.000 0.291 172 I C -0.109 175.909 176.117 -0.166 0.000 1.010 172 I CA -0.256 60.928 61.300 -0.194 0.000 1.308 172 I CB 0.985 38.848 38.000 -0.229 0.000 1.400 172 I HN -0.155 nan 8.210 nan 0.000 0.488 173 L N 5.344 126.462 121.223 -0.176 0.000 2.370 173 L HA 0.811 5.154 4.340 0.004 0.000 0.266 173 L C 0.053 176.659 176.870 -0.441 0.000 1.002 173 L CA -0.680 53.982 54.840 -0.296 0.000 0.818 173 L CB 2.214 44.133 42.059 -0.234 0.000 1.325 173 L HN 0.686 nan 8.230 nan 0.000 0.418 174 G N 1.398 109.803 108.800 -0.658 0.000 2.687 174 G HA2 0.719 4.682 3.960 0.004 0.000 0.301 174 G HA3 0.719 4.682 3.960 0.004 0.000 0.301 174 G C -1.636 172.742 174.900 -0.870 0.000 1.416 174 G CA -0.247 44.515 45.100 -0.563 0.000 1.005 174 G HN 0.287 nan 8.290 nan 0.000 0.509 175 F N 0.710 120.460 119.950 -0.333 0.000 2.518 175 F HA 0.360 4.890 4.527 0.004 0.000 0.323 175 F C 0.997 176.348 175.800 -0.747 0.000 1.129 175 F CA -0.878 56.697 58.000 -0.707 0.000 0.920 175 F CB 3.033 41.427 39.000 -1.010 0.000 1.160 175 F HN 0.483 nan 8.300 nan 0.000 0.440 176 Q N 2.766 122.248 119.800 -0.529 0.000 2.389 176 Q HA 0.116 4.458 4.340 0.004 0.000 0.204 176 Q C -0.248 175.488 176.000 -0.439 0.000 0.944 176 Q CA 0.858 56.472 55.803 -0.314 0.000 0.908 176 Q CB 0.018 28.761 28.738 0.009 0.000 1.002 176 Q HN 0.562 nan 8.270 nan 0.000 0.493 177 F N -1.978 117.703 119.950 -0.448 0.000 2.452 177 F HA 0.508 5.037 4.527 0.003 0.000 0.353 177 F C 0.175 175.688 175.800 -0.478 0.000 1.089 177 F CA -1.176 56.392 58.000 -0.720 0.000 1.080 177 F CB 0.397 38.687 39.000 -1.183 0.000 1.399 177 F HN -0.176 nan 8.300 nan 0.000 0.492 178 H N 0.851 119.906 119.070 -0.025 0.000 2.690 178 H HA 0.221 4.781 4.556 0.006 0.000 0.280 178 H C -2.061 173.308 175.328 0.068 0.000 1.138 178 H CA -1.488 54.542 56.048 -0.031 0.000 1.241 178 H CB 1.180 30.885 29.762 -0.095 0.000 1.394 178 H HN 0.320 nan 8.280 nan 0.000 0.489 179 P HA -0.171 nan 4.420 nan 0.000 0.218 179 P C 1.573 178.932 177.300 0.098 0.000 1.149 179 P CA 0.939 64.155 63.100 0.194 0.000 0.817 179 P CB 0.375 32.110 31.700 0.057 0.000 0.785 180 E N 0.212 120.441 120.200 0.049 0.000 2.478 180 E HA -0.044 4.309 4.350 0.004 0.000 0.198 180 E C 0.867 177.487 176.600 0.034 0.000 1.046 180 E CA 0.977 57.391 56.400 0.023 0.000 0.870 180 E CB -0.542 29.155 29.700 -0.004 0.000 0.818 180 E HN 0.168 nan 8.360 nan 0.000 0.527 181 A N 0.339 123.180 122.820 0.034 0.000 2.610 181 A HA 0.336 4.658 4.320 0.004 0.000 0.291 181 A C 0.786 178.329 177.584 -0.068 0.000 1.116 181 A CA -0.421 51.601 52.037 -0.026 0.000 0.963 181 A CB 0.463 19.391 19.000 -0.120 0.000 1.220 181 A HN 0.077 nan 8.150 nan 0.000 0.530 182 S N -0.088 115.641 115.700 0.050 0.000 2.588 182 S HA 0.412 4.884 4.470 0.004 0.000 0.245 182 S C 0.601 175.401 174.600 0.333 0.000 1.021 182 S CA 0.567 58.858 58.200 0.151 0.000 1.006 182 S CB -0.338 62.929 63.200 0.111 0.000 0.830 182 S HN 0.902 nan 8.310 nan 0.000 0.468 183 S N 1.869 117.742 115.700 0.290 0.000 3.330 183 S HA -0.303 4.170 4.470 0.004 0.000 0.630 183 S C 1.456 176.107 174.600 0.085 0.000 2.776 183 S CA 1.435 59.739 58.200 0.174 0.000 3.494 183 S CB -1.036 62.249 63.200 0.142 0.000 0.291 183 S HN 0.570 nan 8.310 nan 0.000 1.451 184 K N 0.432 120.854 120.400 0.036 0.000 2.074 184 K HA -0.085 4.238 4.320 0.004 0.000 0.209 184 K C 2.104 178.715 176.600 0.019 0.000 1.048 184 K CA 1.915 58.212 56.287 0.017 0.000 0.926 184 K CB -0.341 32.155 32.500 -0.006 0.000 0.713 184 K HN 0.569 nan 8.250 nan 0.000 0.444 185 I N 0.462 121.024 120.570 -0.012 0.000 2.546 185 I HA -0.145 4.028 4.170 0.004 0.000 0.255 185 I C 2.030 178.163 176.117 0.026 0.000 1.163 185 I CA 0.915 62.187 61.300 -0.046 0.000 1.457 185 I CB -0.153 37.719 38.000 -0.213 0.000 1.092 185 I HN 0.208 nan 8.210 nan 0.000 0.434 186 G N 0.400 109.235 108.800 0.058 0.000 2.402 186 G HA2 -0.221 3.741 3.960 0.004 0.000 0.216 186 G HA3 -0.221 3.741 3.960 0.004 0.000 0.216 186 G C 1.800 176.765 174.900 0.109 0.000 1.162 186 G CA 0.085 45.282 45.100 0.161 0.000 0.777 186 G HN 0.188 nan 8.290 nan 0.000 0.539 187 R N 0.535 121.080 120.500 0.075 0.000 2.083 187 R HA -0.091 4.252 4.340 0.004 0.000 0.237 187 R C 2.698 179.045 176.300 0.077 0.000 1.137 187 R CA 1.630 57.767 56.100 0.061 0.000 0.951 187 R CB -0.486 29.843 30.300 0.049 0.000 0.851 187 R HN 0.310 nan 8.270 nan 0.000 0.434 188 K N 1.018 121.467 120.400 0.082 0.000 2.097 188 K HA -0.034 4.288 4.320 0.004 0.000 0.206 188 K C 2.114 178.786 176.600 0.120 0.000 1.049 188 K CA 1.009 57.351 56.287 0.092 0.000 0.933 188 K CB -0.751 31.795 32.500 0.076 0.000 0.717 188 K HN 0.269 nan 8.250 nan 0.000 0.442 189 L N 0.512 121.821 121.223 0.144 0.000 2.027 189 L HA -0.027 4.315 4.340 0.004 0.000 0.206 189 L C 2.164 179.081 176.870 0.079 0.000 1.074 189 L CA 1.907 56.831 54.840 0.141 0.000 0.745 189 L CB -0.991 41.154 42.059 0.143 0.000 0.898 189 L HN 0.301 nan 8.230 nan 0.000 0.433 190 L N -0.195 121.056 121.223 0.047 0.000 2.056 190 L HA -0.212 4.131 4.340 0.004 0.000 0.207 190 L C 2.577 179.489 176.870 0.070 0.000 1.078 190 L CA 1.156 56.022 54.840 0.042 0.000 0.749 190 L CB -0.438 41.625 42.059 0.006 0.000 0.901 190 L HN 0.319 nan 8.230 nan 0.000 0.433 191 E N 0.178 120.437 120.200 0.098 0.000 2.070 191 E HA -0.298 4.055 4.350 0.004 0.000 0.197 191 E C 2.099 178.757 176.600 0.096 0.000 1.004 191 E CA 1.412 57.899 56.400 0.145 0.000 0.805 191 E CB -0.041 29.788 29.700 0.216 0.000 0.744 191 E HN 0.149 nan 8.360 nan 0.000 0.451 192 K N 0.874 121.338 120.400 0.107 0.000 2.147 192 K HA -0.107 4.216 4.320 0.004 0.000 0.205 192 K C 1.844 178.490 176.600 0.077 0.000 1.049 192 K CA 0.735 57.059 56.287 0.062 0.000 0.936 192 K CB -0.298 32.220 32.500 0.030 0.000 0.722 192 K HN -0.040 nan 8.250 nan 0.000 0.446 193 V N 0.732 120.752 119.914 0.176 0.000 2.358 193 V HA -0.207 3.916 4.120 0.004 0.000 0.246 193 V C 2.194 178.222 176.094 -0.110 0.000 1.047 193 V CA 1.761 64.143 62.300 0.136 0.000 1.035 193 V CB -0.321 31.615 31.823 0.189 0.000 0.658 193 V HN 0.274 nan 8.190 nan 0.000 0.452 194 I N -0.087 120.398 120.570 -0.142 0.000 2.179 194 I HA -0.248 3.925 4.170 0.004 0.000 0.242 194 I C 2.495 178.401 176.117 -0.352 0.000 1.088 194 I CA 1.674 62.780 61.300 -0.323 0.000 1.357 194 I CB -0.447 37.222 38.000 -0.551 0.000 1.051 194 I HN 0.366 nan 8.210 nan 0.000 0.409 195 E N -0.074 119.981 120.200 -0.240 0.000 2.209 195 E HA -0.230 4.122 4.350 0.004 0.000 0.196 195 E C 2.260 178.775 176.600 -0.140 0.000 0.993 195 E CA 1.229 57.569 56.400 -0.101 0.000 0.819 195 E CB -0.195 29.528 29.700 0.038 0.000 0.745 195 E HN 0.553 nan 8.360 nan 0.000 0.477 196 C N 0.601 119.764 119.300 -0.228 0.000 2.475 196 C HA -0.042 4.420 4.460 0.004 0.000 0.279 196 C C 2.436 177.130 174.990 -0.494 0.000 1.322 196 C CA 0.912 59.748 59.018 -0.304 0.000 1.734 196 C CB -0.665 26.881 27.740 -0.325 0.000 2.005 196 C HN 0.424 nan 8.230 nan 0.000 0.495 197 S N 0.432 115.730 115.700 -0.671 0.000 3.009 197 S HA 0.328 4.801 4.470 0.004 0.000 0.243 197 S C 0.027 174.539 174.600 -0.145 0.000 1.012 197 S CA 0.384 58.261 58.200 -0.538 0.000 1.113 197 S CB -0.835 62.105 63.200 -0.434 0.000 0.827 197 S HN 0.543 nan 8.310 nan 0.000 0.495 198 L N 0.000 121.165 121.223 -0.097 0.000 2.949 198 L HA 0.000 4.343 4.340 0.004 0.000 0.249 198 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 198 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 198 L HN 0.000 nan 8.230 nan 0.000 0.502