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 1ne7_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKLIILEHYS QASEWAAKYI RNRIIQFNPG PEKYFTLGLP TGSTPLGCYK DATA SEQUENCE KLIEYYKNGD LSFKYVKTFN MDEYVGLPRD HPESYHSFMW NNFFKHIDIH DATA SEQUENCE PENTHILDGN AVDLQAECDA FEEKIKAAGG IELFVGGIGP DGHIAFNEPG DATA SEQUENCE SSLVSRTRVK TLAMDTILAN ARFFDGELTK VPTMALTVGV GTVMDAREVM DATA SEQUENCE ILITGAHKAF ALYKAIEEGV NHMWTVSAFQ QHPRTVFVCD EDATLELKVK DATA SEQUENCE TVKYFKGLML VHNKLVDPLY SIKE 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 0.000 176.407 176.300 0.178 0.000 1.140 1 M CA 0.000 55.428 55.300 0.214 0.000 0.988 1 M CB 0.000 32.755 32.600 0.258 0.000 1.302 2 K N 1.543 121.960 120.400 0.029 0.000 2.307 2 K HA 0.706 5.026 4.320 -0.000 0.000 0.263 2 K C -1.826 174.566 176.600 -0.346 0.000 0.973 2 K CA -0.800 55.397 56.287 -0.151 0.000 0.846 2 K CB 2.380 34.650 32.500 -0.383 0.000 1.100 2 K HN 0.636 nan 8.250 nan 0.000 0.438 3 L N 5.331 126.137 121.223 -0.696 0.000 2.294 3 L HA 0.406 4.746 4.340 -0.000 0.000 0.283 3 L C -1.121 175.502 176.870 -0.412 0.000 1.015 3 L CA -0.583 53.850 54.840 -0.678 0.000 0.831 3 L CB 0.776 42.115 42.059 -1.201 0.000 1.217 3 L HN 0.463 nan 8.230 nan 0.000 0.420 4 I N 6.678 126.995 120.570 -0.421 0.000 2.336 4 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 4 I C -0.082 175.810 176.117 -0.375 0.000 0.991 4 I CA -0.387 60.613 61.300 -0.500 0.000 1.227 4 I CB 1.175 38.540 38.000 -1.059 0.000 1.366 4 I HN 0.528 nan 8.210 nan 0.000 0.466 5 I N 6.526 126.942 120.570 -0.255 0.000 2.410 5 I HA 0.379 4.548 4.170 -0.000 0.000 0.286 5 I C -0.478 175.546 176.117 -0.154 0.000 1.009 5 I CA -0.554 60.644 61.300 -0.170 0.000 1.111 5 I CB 1.796 39.745 38.000 -0.084 0.000 1.262 5 I HN 0.193 nan 8.210 nan 0.000 0.443 6 L N 4.873 126.011 121.223 -0.141 0.000 2.313 6 L HA 0.402 4.742 4.340 -0.000 0.000 0.268 6 L C 1.301 178.107 176.870 -0.107 0.000 1.010 6 L CA -0.240 54.540 54.840 -0.101 0.000 0.814 6 L CB 1.409 43.427 42.059 -0.069 0.000 1.304 6 L HN 0.657 nan 8.230 nan 0.000 0.441 7 E N 0.122 120.231 120.200 -0.151 0.000 2.017 7 E HA -0.111 4.238 4.350 -0.000 0.000 0.193 7 E C -0.326 176.017 176.600 -0.428 0.000 0.997 7 E CA 1.332 57.525 56.400 -0.345 0.000 0.804 7 E CB 0.248 29.661 29.700 -0.477 0.000 0.757 7 E HN 0.679 nan 8.360 nan 0.000 0.448 8 H N -3.327 115.773 119.070 0.050 0.000 2.906 8 H HA 0.139 4.695 4.556 -0.001 0.000 0.337 8 H C -0.152 175.235 175.328 0.099 0.000 1.257 8 H CA -0.475 55.624 56.048 0.086 0.000 1.192 8 H CB 0.520 30.339 29.762 0.095 0.000 1.912 8 H HN 0.007 nan 8.280 nan 0.000 0.573 9 Y N 0.777 121.191 120.300 0.189 0.000 2.114 9 Y HA -0.306 4.244 4.550 -0.000 0.000 0.282 9 Y C 2.600 178.560 175.900 0.099 0.000 1.165 9 Y CA 2.257 60.425 58.100 0.113 0.000 1.148 9 Y CB -0.426 38.092 38.460 0.098 0.000 0.972 9 Y HN 0.541 nan 8.280 nan 0.000 0.504 10 S N -0.413 115.338 115.700 0.085 0.000 2.370 10 S HA -0.280 4.190 4.470 -0.000 0.000 0.226 10 S C 1.973 176.547 174.600 -0.042 0.000 1.033 10 S CA 1.865 60.058 58.200 -0.012 0.000 1.011 10 S CB -0.362 62.904 63.200 0.109 0.000 0.852 10 S HN 0.722 nan 8.310 nan 0.000 0.457 11 Q N 0.026 119.848 119.800 0.036 0.000 2.079 11 Q HA -0.020 4.320 4.340 -0.000 0.000 0.200 11 Q C 2.524 178.547 176.000 0.039 0.000 0.974 11 Q CA 1.357 57.191 55.803 0.052 0.000 0.840 11 Q CB -0.356 28.419 28.738 0.062 0.000 0.898 11 Q HN 0.691 nan 8.270 nan 0.000 0.430 12 A N 0.445 123.244 122.820 -0.035 0.000 1.902 12 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 12 A C 2.275 179.821 177.584 -0.065 0.000 1.181 12 A CA 1.680 53.687 52.037 -0.050 0.000 0.623 12 A CB -0.529 18.416 19.000 -0.091 0.000 0.818 12 A HN 0.247 nan 8.150 nan 0.000 0.443 13 S N -0.642 114.906 115.700 -0.253 0.000 2.359 13 S HA -0.207 4.263 4.470 -0.000 0.000 0.224 13 S C 1.983 176.534 174.600 -0.083 0.000 1.035 13 S CA 1.533 59.569 58.200 -0.273 0.000 1.018 13 S CB -0.308 62.597 63.200 -0.492 0.000 0.876 13 S HN 0.768 nan 8.310 nan 0.000 0.448 14 E N -0.389 119.799 120.200 -0.021 0.000 2.077 14 E HA -0.206 4.143 4.350 -0.000 0.000 0.193 14 E C 1.870 178.554 176.600 0.141 0.000 0.989 14 E CA 1.044 57.481 56.400 0.061 0.000 0.800 14 E CB -0.231 29.517 29.700 0.079 0.000 0.746 14 E HN 0.673 nan 8.360 nan 0.000 0.452 15 W N 1.031 122.333 121.300 0.002 0.000 2.335 15 W HA -0.205 4.455 4.660 0.000 0.000 0.311 15 W C 2.356 178.909 176.519 0.057 0.000 1.213 15 W CA 2.456 59.817 57.345 0.026 0.000 1.274 15 W CB -0.348 29.103 29.460 -0.015 0.000 1.148 15 W HN 0.217 nan 8.180 nan 0.000 0.498 16 A N 0.323 123.380 122.820 0.395 0.000 1.902 16 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 16 A C 2.020 179.699 177.584 0.158 0.000 1.181 16 A CA 2.529 54.742 52.037 0.295 0.000 0.623 16 A CB -1.533 17.545 19.000 0.131 0.000 0.818 16 A HN 0.378 nan 8.150 nan 0.000 0.443 17 A N -0.309 122.570 122.820 0.099 0.000 1.902 17 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 17 A C 2.118 179.849 177.584 0.245 0.000 1.181 17 A CA 1.778 53.893 52.037 0.130 0.000 0.623 17 A CB -0.424 18.600 19.000 0.039 0.000 0.818 17 A HN 0.540 nan 8.150 nan 0.000 0.443 18 K N -1.817 118.682 120.400 0.165 0.000 2.057 18 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 18 K C 1.987 178.533 176.600 -0.089 0.000 1.049 18 K CA 1.685 57.975 56.287 0.005 0.000 0.931 18 K CB -0.363 32.040 32.500 -0.162 0.000 0.714 18 K HN 0.579 nan 8.250 nan 0.000 0.440 19 Y N 1.706 121.831 120.300 -0.293 0.000 2.200 19 Y HA -0.153 4.397 4.550 0.000 0.000 0.290 19 Y C 1.855 177.706 175.900 -0.081 0.000 1.137 19 Y CA 1.107 59.043 58.100 -0.273 0.000 1.163 19 Y CB -0.205 38.067 38.460 -0.314 0.000 0.988 19 Y HN -0.054 nan 8.280 nan 0.000 0.518 20 I N -0.158 120.382 120.570 -0.049 0.000 2.226 20 I HA -0.327 3.842 4.170 -0.000 0.000 0.245 20 I C 2.709 178.721 176.117 -0.175 0.000 1.100 20 I CA 1.661 62.904 61.300 -0.095 0.000 1.374 20 I CB -0.435 37.601 38.000 0.060 0.000 1.057 20 I HN 0.142 nan 8.210 nan 0.000 0.413 21 R N 1.176 121.632 120.500 -0.074 0.000 2.080 21 R HA -0.209 4.131 4.340 -0.000 0.000 0.236 21 R C 2.174 178.366 176.300 -0.180 0.000 1.137 21 R CA 2.073 58.108 56.100 -0.109 0.000 0.943 21 R CB -0.222 30.046 30.300 -0.054 0.000 0.846 21 R HN 0.279 nan 8.270 nan 0.000 0.431 22 N N 0.394 119.001 118.700 -0.156 0.000 2.120 22 N HA -0.138 4.602 4.740 -0.000 0.000 0.188 22 N C 1.753 177.166 175.510 -0.162 0.000 1.024 22 N CA 1.155 54.154 53.050 -0.085 0.000 0.852 22 N CB -0.242 38.236 38.487 -0.016 0.000 1.003 22 N HN 0.212 nan 8.380 nan 0.000 0.424 23 R N 0.643 120.967 120.500 -0.293 0.000 2.081 23 R HA -0.004 4.336 4.340 -0.000 0.000 0.235 23 R C 2.269 178.460 176.300 -0.183 0.000 1.131 23 R CA 0.682 56.654 56.100 -0.213 0.000 0.960 23 R CB -0.745 29.392 30.300 -0.272 0.000 0.856 23 R HN 0.365 nan 8.270 nan 0.000 0.436 24 I N 0.456 120.715 120.570 -0.518 0.000 2.202 24 I HA -0.250 3.919 4.170 -0.000 0.000 0.242 24 I C 2.396 178.366 176.117 -0.246 0.000 1.091 24 I CA 1.182 62.054 61.300 -0.713 0.000 1.368 24 I CB -0.300 37.205 38.000 -0.825 0.000 1.058 24 I HN 0.044 nan 8.210 nan 0.000 0.410 25 I N 0.408 120.851 120.570 -0.212 0.000 2.163 25 I HA -0.331 3.839 4.170 -0.000 0.000 0.243 25 I C 2.539 178.582 176.117 -0.123 0.000 1.085 25 I CA 1.628 62.843 61.300 -0.142 0.000 1.347 25 I CB -0.432 37.498 38.000 -0.116 0.000 1.044 25 I HN 0.315 nan 8.210 nan 0.000 0.408 26 Q N -0.327 119.390 119.800 -0.138 0.000 2.224 26 Q HA -0.189 4.151 4.340 -0.000 0.000 0.203 26 Q C 2.101 178.084 176.000 -0.028 0.000 0.970 26 Q CA 1.278 56.986 55.803 -0.158 0.000 0.865 26 Q CB -0.091 28.532 28.738 -0.191 0.000 0.922 26 Q HN 0.463 nan 8.270 nan 0.000 0.445 27 F N 1.624 121.539 119.950 -0.058 0.000 2.186 27 F HA -0.108 4.418 4.527 -0.000 0.000 0.299 27 F C 0.694 176.487 175.800 -0.012 0.000 1.090 27 F CA 1.134 59.159 58.000 0.041 0.000 1.307 27 F CB 0.061 39.221 39.000 0.267 0.000 1.019 27 F HN 0.126 nan 8.300 nan 0.000 0.489 28 N N 0.833 119.597 118.700 0.108 0.000 2.681 28 N HA -0.140 4.600 4.740 -0.000 0.000 0.259 28 N C -2.550 172.973 175.510 0.021 0.000 1.066 28 N CA 0.001 53.043 53.050 -0.014 0.000 0.717 28 N CB -0.702 37.713 38.487 -0.120 0.000 0.885 28 N HN 0.117 nan 8.380 nan 0.000 0.547 29 P HA 0.251 nan 4.420 nan 0.000 0.269 29 P C 0.335 177.511 177.300 -0.206 0.000 1.215 29 P CA 0.278 63.498 63.100 0.199 0.000 0.780 29 P CB 1.372 33.260 31.700 0.314 0.000 0.898 30 G N 0.886 109.446 108.800 -0.400 0.000 2.827 30 G HA2 0.445 4.405 3.960 -0.000 0.000 0.296 30 G HA3 0.445 4.405 3.960 -0.000 0.000 0.296 30 G C -2.480 171.903 174.900 -0.862 0.000 1.362 30 G CA -1.121 43.425 45.100 -0.925 0.000 0.809 30 G HN 0.067 nan 8.290 nan 0.000 0.522 31 P HA -0.066 nan 4.420 nan 0.000 0.217 31 P C 0.932 178.323 177.300 0.152 0.000 1.151 31 P CA 1.231 64.309 63.100 -0.037 0.000 0.849 31 P CB 0.384 32.098 31.700 0.022 0.000 0.787 32 E N -1.573 118.651 120.200 0.041 0.000 2.558 32 E HA 0.136 4.486 4.350 -0.000 0.000 0.205 32 E C 0.285 176.965 176.600 0.133 0.000 1.006 32 E CA 0.070 56.542 56.400 0.120 0.000 0.961 32 E CB 0.422 30.155 29.700 0.055 0.000 1.044 32 E HN 0.219 nan 8.360 nan 0.000 0.465 33 K N 0.688 121.162 120.400 0.123 0.000 2.984 33 K HA 0.159 4.479 4.320 -0.000 0.000 0.211 33 K C -1.378 175.397 176.600 0.291 0.000 1.174 33 K CA -0.297 56.103 56.287 0.189 0.000 0.978 33 K CB 0.290 32.820 32.500 0.051 0.000 1.212 33 K HN -0.201 nan 8.250 nan 0.000 0.589 34 Y N 0.861 121.316 120.300 0.258 0.000 2.301 34 Y HA 0.217 4.767 4.550 -0.000 0.000 0.328 34 Y C 0.099 176.121 175.900 0.204 0.000 1.242 34 Y CA -0.259 58.001 58.100 0.266 0.000 1.323 34 Y CB 0.594 39.171 38.460 0.195 0.000 1.266 34 Y HN 0.349 nan 8.280 nan 0.000 0.527 35 F N 2.827 122.817 119.950 0.066 0.000 2.391 35 F HA 0.338 4.865 4.527 -0.000 0.000 0.359 35 F C 0.056 175.801 175.800 -0.091 0.000 1.122 35 F CA -0.855 56.922 58.000 -0.371 0.000 1.120 35 F CB 0.498 39.242 39.000 -0.427 0.000 1.142 35 F HN 0.472 nan 8.300 nan 0.000 0.483 36 T N 5.362 119.709 114.554 -0.347 0.000 2.743 36 T HA 0.523 4.873 4.350 -0.000 0.000 0.293 36 T C -0.912 173.711 174.700 -0.128 0.000 0.945 36 T CA -0.720 61.344 62.100 -0.060 0.000 1.030 36 T CB 1.348 70.203 68.868 -0.023 0.000 0.912 36 T HN 0.557 nan 8.240 nan 0.000 0.483 37 L N 3.572 124.876 121.223 0.135 0.000 2.349 37 L HA 0.745 5.084 4.340 -0.000 0.000 0.278 37 L C 0.191 177.039 176.870 -0.037 0.000 0.996 37 L CA -0.259 54.660 54.840 0.132 0.000 0.825 37 L CB 1.406 43.680 42.059 0.359 0.000 1.243 37 L HN 0.938 nan 8.230 nan 0.000 0.412 38 G N 5.813 114.373 108.800 -0.399 0.000 2.372 38 G HA2 0.583 4.543 3.960 -0.000 0.000 0.283 38 G HA3 0.583 4.543 3.960 -0.000 0.000 0.283 38 G C -1.051 173.618 174.900 -0.385 0.000 1.177 38 G CA -0.420 44.034 45.100 -1.075 0.000 0.842 38 G HN 0.604 nan 8.290 nan 0.000 0.503 39 L N 3.624 124.803 121.223 -0.074 0.000 2.371 39 L HA 0.622 4.962 4.340 -0.000 0.000 0.262 39 L C -2.247 174.718 176.870 0.158 0.000 1.006 39 L CA -1.999 52.912 54.840 0.119 0.000 0.818 39 L CB 3.410 45.569 42.059 0.167 0.000 1.354 39 L HN 0.391 nan 8.230 nan 0.000 0.415 40 P HA 0.476 nan 4.420 nan 0.000 0.291 40 P C -1.399 175.774 177.300 -0.212 0.000 1.304 40 P CA -0.444 62.610 63.100 -0.076 0.000 0.929 40 P CB 2.508 34.157 31.700 -0.086 0.000 1.317 41 T N -4.164 110.047 114.554 -0.571 0.000 2.807 41 T HA 0.816 5.166 4.350 -0.000 0.000 0.277 41 T C 0.219 174.371 174.700 -0.914 0.000 1.006 41 T CA -0.334 61.082 62.100 -1.141 0.000 1.006 41 T CB 0.816 68.545 68.868 -1.898 0.000 1.274 41 T HN 0.863 nan 8.240 nan 0.000 0.569 42 G N 0.019 108.124 108.800 -1.158 0.000 2.479 42 G HA2 0.111 4.070 3.960 -0.000 0.000 0.686 42 G HA3 0.111 4.070 3.960 -0.000 0.000 0.686 42 G C 0.568 175.500 174.900 0.053 0.000 1.295 42 G CA 0.414 45.289 45.100 -0.375 0.000 0.922 42 G HN 1.704 nan 8.290 nan 0.000 0.582 43 S N -1.298 114.522 115.700 0.201 0.000 2.428 43 S HA -0.060 4.410 4.470 -0.000 0.000 0.230 43 S C 2.232 176.962 174.600 0.216 0.000 1.014 43 S CA 2.369 60.719 58.200 0.250 0.000 0.957 43 S CB -0.432 62.921 63.200 0.256 0.000 0.784 43 S HN 1.125 nan 8.310 nan 0.000 0.499 44 T N 3.640 118.309 114.554 0.192 0.000 2.652 44 T HA -0.031 4.319 4.350 -0.000 0.000 0.267 44 T C -0.474 174.355 174.700 0.215 0.000 1.039 44 T CA 1.746 63.994 62.100 0.246 0.000 1.153 44 T CB -1.350 67.611 68.868 0.154 0.000 0.863 44 T HN 0.518 nan 8.240 nan 0.000 0.428 45 P HA 0.114 nan 4.420 nan 0.000 0.241 45 P C 1.569 178.790 177.300 -0.131 0.000 1.191 45 P CA 0.371 63.370 63.100 -0.169 0.000 0.771 45 P CB -0.098 31.403 31.700 -0.333 0.000 0.929 46 L N 1.323 122.664 121.223 0.196 0.000 1.990 46 L HA -0.113 4.227 4.340 -0.000 0.000 0.213 46 L C 2.613 179.566 176.870 0.137 0.000 1.072 46 L CA 2.560 57.549 54.840 0.248 0.000 0.755 46 L CB -1.669 40.536 42.059 0.243 0.000 0.889 46 L HN 0.011 nan 8.230 nan 0.000 0.432 47 G N -1.784 107.132 108.800 0.193 0.000 2.442 47 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.219 47 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.219 47 G C 1.842 176.689 174.900 -0.089 0.000 1.141 47 G CA 1.001 46.146 45.100 0.075 0.000 0.763 47 G HN 0.585 nan 8.290 nan 0.000 0.554 48 C N -0.401 118.785 119.300 -0.190 0.000 2.453 48 C HA 0.011 4.470 4.460 -0.000 0.000 0.277 48 C C 2.507 177.344 174.990 -0.254 0.000 1.262 48 C CA 1.036 59.897 59.018 -0.261 0.000 1.718 48 C CB -1.146 26.369 27.740 -0.375 0.000 2.031 48 C HN 0.568 nan 8.230 nan 0.000 0.480 49 Y N 1.051 121.212 120.300 -0.232 0.000 2.165 49 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 49 Y C 2.666 178.501 175.900 -0.108 0.000 1.155 49 Y CA 1.837 59.728 58.100 -0.348 0.000 1.164 49 Y CB -0.239 37.957 38.460 -0.440 0.000 0.978 49 Y HN 0.366 nan 8.280 nan 0.000 0.513 50 K N 0.054 120.485 120.400 0.053 0.000 2.063 50 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 50 K C 2.038 178.596 176.600 -0.071 0.000 1.048 50 K CA 1.171 57.457 56.287 -0.001 0.000 0.928 50 K CB -0.116 32.379 32.500 -0.010 0.000 0.713 50 K HN 0.082 nan 8.250 nan 0.000 0.442 51 K N 1.123 121.429 120.400 -0.157 0.000 2.057 51 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 51 K C 2.141 178.374 176.600 -0.612 0.000 1.050 51 K CA 1.033 57.080 56.287 -0.400 0.000 0.935 51 K CB -0.306 31.955 32.500 -0.399 0.000 0.715 51 K HN 0.166 nan 8.250 nan 0.000 0.439 52 L N 0.523 121.620 121.223 -0.211 0.000 2.083 52 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 52 L C 2.360 179.396 176.870 0.276 0.000 1.083 52 L CA 0.946 55.863 54.840 0.128 0.000 0.752 52 L CB -0.389 41.948 42.059 0.464 0.000 0.899 52 L HN 0.103 nan 8.230 nan 0.000 0.433 53 I N -0.370 120.330 120.570 0.216 0.000 2.226 53 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 53 I C 2.450 178.682 176.117 0.191 0.000 1.100 53 I CA 1.295 62.727 61.300 0.220 0.000 1.374 53 I CB -0.298 37.767 38.000 0.108 0.000 1.057 53 I HN 0.279 nan 8.210 nan 0.000 0.413 54 E N 0.305 120.525 120.200 0.033 0.000 2.058 54 E HA -0.249 4.100 4.350 -0.000 0.000 0.194 54 E C 2.223 178.930 176.600 0.179 0.000 0.997 54 E CA 1.692 58.114 56.400 0.037 0.000 0.801 54 E CB -0.259 29.403 29.700 -0.064 0.000 0.746 54 E HN 0.580 nan 8.360 nan 0.000 0.450 55 Y N -0.920 119.463 120.300 0.139 0.000 2.207 55 Y HA -0.297 4.252 4.550 -0.000 0.000 0.287 55 Y C 2.419 178.396 175.900 0.128 0.000 1.156 55 Y CA 0.735 58.902 58.100 0.110 0.000 1.182 55 Y CB -0.249 38.282 38.460 0.118 0.000 0.979 55 Y HN 0.203 nan 8.280 nan 0.000 0.521 56 Y N 1.522 121.988 120.300 0.277 0.000 2.133 56 Y HA -0.204 4.346 4.550 -0.000 0.000 0.287 56 Y C 2.118 178.097 175.900 0.132 0.000 1.134 56 Y CA 1.379 59.603 58.100 0.207 0.000 1.133 56 Y CB -0.480 38.135 38.460 0.258 0.000 0.987 56 Y HN -0.125 nan 8.280 nan 0.000 0.502 57 K N 0.301 120.636 120.400 -0.108 0.000 2.103 57 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 57 K C 1.643 178.148 176.600 -0.158 0.000 1.048 57 K CA 1.879 58.042 56.287 -0.205 0.000 0.930 57 K CB -0.385 32.115 32.500 0.001 0.000 0.716 57 K HN 0.535 nan 8.250 nan 0.000 0.444 58 N N -0.302 118.371 118.700 -0.046 0.000 2.521 58 N HA -0.034 4.706 4.740 -0.000 0.000 0.188 58 N C 0.533 176.008 175.510 -0.059 0.000 1.146 58 N CA 0.263 53.299 53.050 -0.023 0.000 0.893 58 N CB 0.403 38.918 38.487 0.047 0.000 0.975 58 N HN 0.320 nan 8.380 nan 0.000 0.451 59 G N 1.189 109.917 108.800 -0.119 0.000 2.160 59 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.244 59 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.244 59 G C 0.203 175.074 174.900 -0.049 0.000 1.022 59 G CA 0.217 45.251 45.100 -0.112 0.000 0.741 59 G HN 0.359 nan 8.290 nan 0.000 0.508 60 D N -1.140 119.250 120.400 -0.017 0.000 2.392 60 D HA 0.244 4.884 4.640 -0.000 0.000 0.206 60 D C 0.738 177.018 176.300 -0.032 0.000 1.046 60 D CA 0.444 54.425 54.000 -0.031 0.000 0.865 60 D CB 0.832 41.595 40.800 -0.062 0.000 0.969 60 D HN 0.454 nan 8.370 nan 0.000 0.509 61 L N 0.012 121.248 121.223 0.020 0.000 2.455 61 L HA 0.449 4.789 4.340 -0.000 0.000 0.264 61 L C -1.314 175.548 176.870 -0.013 0.000 0.968 61 L CA -0.507 54.302 54.840 -0.051 0.000 0.827 61 L CB 2.420 44.457 42.059 -0.036 0.000 1.317 61 L HN -0.285 nan 8.230 nan 0.000 0.407 62 S N 3.152 118.749 115.700 -0.172 0.000 2.500 62 S HA 0.638 5.108 4.470 -0.000 0.000 0.301 62 S C -0.341 174.052 174.600 -0.346 0.000 1.092 62 S CA -0.375 57.780 58.200 -0.075 0.000 1.030 62 S CB 0.738 63.954 63.200 0.026 0.000 1.031 62 S HN 0.486 nan 8.310 nan 0.000 0.483 63 F N 2.904 122.827 119.950 -0.045 0.000 2.639 63 F HA 0.426 4.952 4.527 -0.000 0.000 0.302 63 F C 1.857 177.552 175.800 -0.176 0.000 1.097 63 F CA -0.415 57.521 58.000 -0.106 0.000 1.294 63 F CB 0.253 39.150 39.000 -0.171 0.000 1.027 63 F HN 0.587 nan 8.300 nan 0.000 0.550 64 K N 0.307 120.649 120.400 -0.098 0.000 2.074 64 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 64 K C 0.205 176.388 176.600 -0.695 0.000 1.048 64 K CA 1.746 57.779 56.287 -0.423 0.000 0.926 64 K CB -0.122 32.136 32.500 -0.403 0.000 0.713 64 K HN 0.316 nan 8.250 nan 0.000 0.444 65 Y N 0.257 120.431 120.300 -0.210 0.000 2.764 65 Y HA 0.270 4.820 4.550 -0.000 0.000 0.350 65 Y C -0.861 175.003 175.900 -0.059 0.000 0.982 65 Y CA -0.777 57.096 58.100 -0.379 0.000 1.431 65 Y CB 1.002 39.130 38.460 -0.554 0.000 1.326 65 Y HN -0.251 nan 8.280 nan 0.000 0.550 66 V N 1.064 121.101 119.914 0.204 0.000 2.604 66 V HA 0.407 4.527 4.120 -0.000 0.000 0.305 66 V C -0.367 175.887 176.094 0.267 0.000 1.043 66 V CA -1.300 61.185 62.300 0.308 0.000 0.888 66 V CB 2.275 34.284 31.823 0.310 0.000 0.995 66 V HN 0.204 nan 8.190 nan 0.000 0.429 67 K N 2.300 122.855 120.400 0.258 0.000 2.207 67 K HA 0.750 5.070 4.320 -0.000 0.000 0.255 67 K C -0.425 176.186 176.600 0.019 0.000 0.941 67 K CA -0.584 55.732 56.287 0.049 0.000 0.825 67 K CB 2.213 34.754 32.500 0.068 0.000 1.119 67 K HN 0.866 nan 8.250 nan 0.000 0.430 68 T N -1.101 113.328 114.554 -0.208 0.000 2.887 68 T HA 0.666 5.016 4.350 -0.000 0.000 0.288 68 T C -0.746 173.749 174.700 -0.342 0.000 1.021 68 T CA -0.760 61.280 62.100 -0.100 0.000 1.000 68 T CB 0.582 69.480 68.868 0.050 0.000 1.034 68 T HN 0.288 nan 8.240 nan 0.000 0.467 69 F N 1.274 121.270 119.950 0.077 0.000 2.612 69 F HA 0.453 4.980 4.527 -0.000 0.000 0.332 69 F C 0.143 176.083 175.800 0.233 0.000 1.167 69 F CA -0.964 57.143 58.000 0.178 0.000 0.970 69 F CB 1.702 40.668 39.000 -0.057 0.000 1.234 69 F HN 0.530 nan 8.300 nan 0.000 0.453 70 N N 3.043 122.060 118.700 0.527 0.000 2.529 70 N HA 0.273 5.013 4.740 -0.000 0.000 0.278 70 N C 1.225 177.008 175.510 0.456 0.000 1.146 70 N CA -0.368 52.912 53.050 0.382 0.000 0.980 70 N CB 0.967 39.626 38.487 0.286 0.000 1.124 70 N HN 0.695 nan 8.380 nan 0.000 0.458 71 M N -0.819 119.019 119.600 0.395 0.000 2.296 71 M HA 0.052 4.532 4.480 -0.000 0.000 0.265 71 M C -0.612 175.790 176.300 0.170 0.000 1.064 71 M CA 1.057 56.578 55.300 0.368 0.000 1.109 71 M CB -0.417 32.323 32.600 0.234 0.000 1.396 71 M HN 0.424 nan 8.290 nan 0.000 0.430 72 D N -1.762 118.718 120.400 0.133 0.000 2.779 72 D HA 0.660 5.300 4.640 -0.000 0.000 0.331 72 D C -1.147 175.294 176.300 0.236 0.000 1.331 72 D CA -0.800 53.292 54.000 0.154 0.000 0.866 72 D CB 0.880 41.802 40.800 0.204 0.000 1.409 72 D HN 0.122 nan 8.370 nan 0.000 0.486 73 E N -1.610 118.667 120.200 0.128 0.000 2.388 73 E HA 0.338 4.688 4.350 -0.000 0.000 0.282 73 E C -1.982 174.505 176.600 -0.188 0.000 1.026 73 E CA -0.566 55.795 56.400 -0.065 0.000 0.820 73 E CB 0.874 30.595 29.700 0.035 0.000 1.226 73 E HN 0.472 nan 8.360 nan 0.000 0.432 74 Y N 1.252 121.400 120.300 -0.253 0.000 2.411 74 Y HA 0.356 4.906 4.550 -0.000 0.000 0.333 74 Y C 0.408 176.220 175.900 -0.148 0.000 1.186 74 Y CA -0.552 57.403 58.100 -0.242 0.000 1.381 74 Y CB 1.030 39.334 38.460 -0.261 0.000 1.273 74 Y HN 0.215 nan 8.280 nan 0.000 0.546 75 V N 2.876 122.812 119.914 0.037 0.000 2.546 75 V HA 0.327 4.447 4.120 -0.000 0.000 0.284 75 V C 0.851 176.929 176.094 -0.027 0.000 1.050 75 V CA 0.666 62.960 62.300 -0.010 0.000 0.981 75 V CB 0.707 32.508 31.823 -0.037 0.000 0.990 75 V HN 1.114 nan 8.190 nan 0.000 0.474 76 G N 4.091 112.880 108.800 -0.020 0.000 2.234 76 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.260 76 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.260 76 G C -0.129 174.755 174.900 -0.026 0.000 0.987 76 G CA 0.388 45.471 45.100 -0.030 0.000 0.625 76 G HN 0.691 nan 8.290 nan 0.000 0.532 77 L N 2.394 123.606 121.223 -0.020 0.000 2.305 77 L HA 0.662 5.002 4.340 -0.000 0.000 0.281 77 L C -1.914 174.986 176.870 0.049 0.000 1.085 77 L CA -2.134 52.697 54.840 -0.015 0.000 0.813 77 L CB 0.703 42.729 42.059 -0.054 0.000 1.157 77 L HN -0.104 nan 8.230 nan 0.000 0.436 78 P HA 0.068 nan 4.420 nan 0.000 0.265 78 P C 0.063 177.439 177.300 0.127 0.000 1.193 78 P CA 0.111 63.268 63.100 0.096 0.000 0.765 78 P CB 0.453 32.223 31.700 0.117 0.000 0.823 79 R N 3.018 123.561 120.500 0.072 0.000 2.127 79 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 79 R C 0.867 177.245 176.300 0.130 0.000 1.134 79 R CA 1.541 57.681 56.100 0.067 0.000 0.975 79 R CB -0.211 30.037 30.300 -0.088 0.000 0.865 79 R HN 0.482 nan 8.270 nan 0.000 0.447 80 D N -0.402 120.059 120.400 0.101 0.000 2.348 80 D HA -0.123 4.516 4.640 -0.000 0.000 0.216 80 D C 0.279 176.658 176.300 0.131 0.000 0.970 80 D CA 0.517 54.577 54.000 0.100 0.000 0.889 80 D CB -0.244 40.584 40.800 0.047 0.000 0.912 80 D HN 0.288 nan 8.370 nan 0.000 0.524 81 H N 2.240 121.361 119.070 0.086 0.000 2.964 81 H HA -0.020 4.536 4.556 -0.000 0.000 0.328 81 H C -1.386 174.002 175.328 0.100 0.000 1.030 81 H CA -0.932 55.167 56.048 0.085 0.000 1.445 81 H CB 1.580 31.403 29.762 0.101 0.000 1.449 81 H HN -0.066 nan 8.280 nan 0.000 0.581 82 P HA -0.152 nan 4.420 nan 0.000 0.220 82 P C 0.478 177.920 177.300 0.237 0.000 1.144 82 P CA 1.158 64.299 63.100 0.068 0.000 0.800 82 P CB 0.520 32.169 31.700 -0.084 0.000 0.772 83 E N -0.070 120.426 120.200 0.494 0.000 2.481 83 E HA 0.059 4.409 4.350 -0.000 0.000 0.198 83 E C 0.911 177.759 176.600 0.413 0.000 1.027 83 E CA 0.050 56.626 56.400 0.292 0.000 0.900 83 E CB -0.082 29.525 29.700 -0.154 0.000 0.993 83 E HN 0.325 nan 8.360 nan 0.000 0.482 84 S N -0.510 115.445 115.700 0.425 0.000 2.584 84 S HA 0.134 4.604 4.470 -0.000 0.000 0.270 84 S C 1.091 175.993 174.600 0.504 0.000 1.346 84 S CA -0.417 58.020 58.200 0.395 0.000 1.018 84 S CB 0.399 63.801 63.200 0.336 0.000 0.899 84 S HN 0.227 nan 8.310 nan 0.000 0.542 85 Y N -0.219 120.231 120.300 0.249 0.000 2.439 85 Y HA -0.121 4.429 4.550 -0.000 0.000 0.292 85 Y C 2.625 178.681 175.900 0.261 0.000 1.130 85 Y CA 1.091 59.287 58.100 0.160 0.000 1.254 85 Y CB -0.282 38.181 38.460 0.006 0.000 1.000 85 Y HN 0.918 nan 8.280 nan 0.000 0.554 86 H N -0.173 119.128 119.070 0.384 0.000 2.326 86 H HA -0.133 4.423 4.556 -0.000 0.000 0.301 86 H C 2.261 177.849 175.328 0.433 0.000 1.081 86 H CA 1.959 58.249 56.048 0.404 0.000 1.334 86 H CB 0.008 29.959 29.762 0.315 0.000 1.385 86 H HN -0.001 nan 8.280 nan 0.000 0.504 87 S N -0.167 115.797 115.700 0.441 0.000 2.368 87 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 87 S C 1.844 176.575 174.600 0.220 0.000 1.029 87 S CA 1.048 59.435 58.200 0.311 0.000 0.988 87 S CB -0.521 62.845 63.200 0.278 0.000 0.838 87 S HN 0.466 nan 8.310 nan 0.000 0.462 88 F N 2.476 122.488 119.950 0.102 0.000 2.069 88 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 88 F C 2.127 177.816 175.800 -0.185 0.000 1.113 88 F CA 1.447 59.428 58.000 -0.032 0.000 1.214 88 F CB -0.324 38.643 39.000 -0.054 0.000 0.978 88 F HN 0.081 nan 8.300 nan 0.000 0.474 89 M N -1.178 118.477 119.600 0.092 0.000 2.117 89 M HA -0.212 4.267 4.480 -0.000 0.000 0.262 89 M C 2.104 177.981 176.300 -0.704 0.000 1.065 89 M CA 1.499 56.531 55.300 -0.446 0.000 1.114 89 M CB -1.880 30.426 32.600 -0.491 0.000 1.361 89 M HN 0.367 nan 8.290 nan 0.000 0.408 90 W N 1.034 122.186 121.300 -0.247 0.000 2.409 90 W HA -0.082 4.577 4.660 -0.000 0.000 0.299 90 W C 2.259 178.640 176.519 -0.230 0.000 1.203 90 W CA 0.741 57.980 57.345 -0.177 0.000 1.298 90 W CB -0.541 28.825 29.460 -0.157 0.000 1.127 90 W HN 0.279 nan 8.180 nan 0.000 0.528 91 N N -0.245 118.441 118.700 -0.024 0.000 2.300 91 N HA -0.098 4.642 4.740 -0.000 0.000 0.179 91 N C 1.020 176.471 175.510 -0.099 0.000 1.016 91 N CA 1.004 54.012 53.050 -0.070 0.000 0.876 91 N CB -0.489 37.972 38.487 -0.043 0.000 0.979 91 N HN 0.249 nan 8.380 nan 0.000 0.432 92 N N -0.752 117.770 118.700 -0.297 0.000 2.325 92 N HA 0.034 4.774 4.740 -0.000 0.000 0.182 92 N C 0.517 175.925 175.510 -0.170 0.000 1.088 92 N CA 0.242 53.101 53.050 -0.319 0.000 0.879 92 N CB 0.527 38.541 38.487 -0.788 0.000 0.983 92 N HN 0.161 nan 8.380 nan 0.000 0.471 93 F N -0.656 118.969 119.950 -0.541 0.000 1.811 93 F HA 0.219 4.746 4.527 -0.000 0.000 0.232 93 F C 1.012 176.489 175.800 -0.538 0.000 1.232 93 F CA -0.332 57.287 58.000 -0.634 0.000 1.312 93 F CB -0.549 37.717 39.000 -1.223 0.000 1.880 93 F HN -0.324 nan 8.300 nan 0.000 0.287 94 F N 2.865 122.323 119.950 -0.820 0.000 2.115 94 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 94 F C 2.457 177.825 175.800 -0.720 0.000 1.092 94 F CA 1.943 59.262 58.000 -1.134 0.000 1.245 94 F CB -1.425 36.357 39.000 -2.030 0.000 0.995 94 F HN 0.172 nan 8.300 nan 0.000 0.481 95 K N -0.645 119.609 120.400 -0.244 0.000 2.439 95 K HA -0.126 4.194 4.320 -0.000 0.000 0.197 95 K C 1.139 177.530 176.600 -0.348 0.000 1.041 95 K CA 1.516 57.718 56.287 -0.142 0.000 0.970 95 K CB -0.488 31.924 32.500 -0.146 0.000 0.773 95 K HN 0.325 nan 8.250 nan 0.000 0.479 96 H N 0.737 119.696 119.070 -0.186 0.000 2.622 96 H HA 0.252 4.808 4.556 -0.000 0.000 0.269 96 H C 1.016 176.164 175.328 -0.300 0.000 0.977 96 H CA 0.209 56.163 56.048 -0.157 0.000 1.179 96 H CB 0.191 29.883 29.762 -0.116 0.000 1.458 96 H HN 0.372 nan 8.280 nan 0.000 0.531 97 I N -1.327 118.947 120.570 -0.493 0.000 3.264 97 I HA 0.265 4.435 4.170 -0.000 0.000 0.309 97 I C 0.319 176.003 176.117 -0.722 0.000 1.099 97 I CA -1.052 59.679 61.300 -0.949 0.000 0.989 97 I CB 1.973 39.336 38.000 -1.061 0.000 1.250 97 I HN -0.253 nan 8.210 nan 0.000 0.478 98 D N 1.951 121.893 120.400 -0.763 0.000 2.538 98 D HA 0.196 4.836 4.640 -0.000 0.000 0.234 98 D C 0.099 176.348 176.300 -0.085 0.000 1.191 98 D CA -0.108 53.758 54.000 -0.225 0.000 0.828 98 D CB 0.118 40.937 40.800 0.033 0.000 0.981 98 D HN 0.604 nan 8.370 nan 0.000 0.490 99 I N 0.451 120.913 120.570 -0.179 0.000 2.472 99 I HA 0.122 4.292 4.170 -0.000 0.000 0.290 99 I C 0.019 176.125 176.117 -0.019 0.000 1.016 99 I CA -0.592 60.621 61.300 -0.145 0.000 1.348 99 I CB 0.808 38.613 38.000 -0.325 0.000 1.417 99 I HN 0.006 nan 8.210 nan 0.000 0.521 100 H N 7.849 126.827 119.070 -0.154 0.000 2.690 100 H HA 0.124 4.680 4.556 -0.000 0.000 0.314 100 H C -1.737 173.508 175.328 -0.138 0.000 1.069 100 H CA -1.612 54.367 56.048 -0.114 0.000 1.436 100 H CB 0.812 30.523 29.762 -0.085 0.000 1.462 100 H HN 0.483 nan 8.280 nan 0.000 0.511 101 P HA -0.278 nan 4.420 nan 0.000 0.216 101 P C 1.555 178.828 177.300 -0.045 0.000 1.154 101 P CA 1.420 64.584 63.100 0.108 0.000 0.865 101 P CB 0.209 31.947 31.700 0.063 0.000 0.789 102 E N -0.949 119.219 120.200 -0.052 0.000 2.333 102 E HA -0.182 4.168 4.350 -0.000 0.000 0.198 102 E C 0.773 177.242 176.600 -0.220 0.000 1.007 102 E CA 1.152 57.502 56.400 -0.084 0.000 0.845 102 E CB -0.988 28.699 29.700 -0.021 0.000 0.766 102 E HN 0.292 nan 8.360 nan 0.000 0.507 103 N N 1.271 119.811 118.700 -0.267 0.000 2.270 103 N HA 0.008 4.748 4.740 -0.000 0.000 0.198 103 N C -0.127 174.947 175.510 -0.725 0.000 1.117 103 N CA 0.678 53.485 53.050 -0.404 0.000 0.845 103 N CB 0.813 39.186 38.487 -0.190 0.000 0.980 103 N HN 0.316 nan 8.380 nan 0.000 0.486 104 T N -0.970 113.118 114.554 -0.777 0.000 2.795 104 T HA 0.363 4.713 4.350 -0.000 0.000 0.282 104 T C -0.492 173.745 174.700 -0.771 0.000 0.980 104 T CA -0.509 61.109 62.100 -0.804 0.000 1.012 104 T CB 1.528 69.830 68.868 -0.944 0.000 0.936 104 T HN 0.038 nan 8.240 nan 0.000 0.457 105 H N 2.889 121.827 119.070 -0.219 0.000 2.744 105 H HA 0.531 5.087 4.556 -0.000 0.000 0.339 105 H C -0.685 174.860 175.328 0.360 0.000 1.004 105 H CA -0.744 55.321 56.048 0.028 0.000 1.257 105 H CB 1.467 31.076 29.762 -0.254 0.000 1.552 105 H HN 0.623 nan 8.280 nan 0.000 0.522 106 I N 3.591 124.466 120.570 0.507 0.000 2.582 106 I HA 0.159 4.328 4.170 -0.000 0.000 0.292 106 I C 0.088 176.320 176.117 0.193 0.000 1.066 106 I CA -0.831 60.697 61.300 0.381 0.000 1.053 106 I CB 2.688 40.943 38.000 0.425 0.000 1.241 106 I HN 0.243 nan 8.210 nan 0.000 0.421 107 L N 4.340 125.469 121.223 -0.156 0.000 2.514 107 L HA -0.015 4.325 4.340 -0.000 0.000 0.280 107 L C 0.308 177.167 176.870 -0.018 0.000 1.223 107 L CA 0.461 55.156 54.840 -0.242 0.000 0.864 107 L CB 0.028 41.854 42.059 -0.388 0.000 1.118 107 L HN 0.556 nan 8.230 nan 0.000 0.494 108 D N 2.274 122.677 120.400 0.005 0.000 2.441 108 D HA 0.140 4.779 4.640 -0.000 0.000 0.221 108 D C 1.039 177.343 176.300 0.006 0.000 1.156 108 D CA -0.231 53.783 54.000 0.022 0.000 0.896 108 D CB 1.448 42.268 40.800 0.033 0.000 1.028 108 D HN 0.582 nan 8.370 nan 0.000 0.509 109 G N 3.326 112.133 108.800 0.010 0.000 2.776 109 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.209 109 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.209 109 G C 0.925 175.827 174.900 0.004 0.000 1.145 109 G CA -0.066 45.037 45.100 0.005 0.000 0.791 109 G HN 0.459 nan 8.290 nan 0.000 0.530 110 N N 0.256 118.958 118.700 0.005 0.000 2.235 110 N HA 0.240 4.980 4.740 -0.000 0.000 0.231 110 N C 0.707 176.218 175.510 0.002 0.000 1.177 110 N CA -0.081 52.969 53.050 0.001 0.000 0.874 110 N CB 1.121 39.609 38.487 0.001 0.000 1.097 110 N HN 0.244 nan 8.380 nan 0.000 0.518 111 A N 0.262 123.086 122.820 0.006 0.000 2.445 111 A HA 0.212 4.532 4.320 -0.000 0.000 0.242 111 A C 1.660 179.249 177.584 0.008 0.000 1.075 111 A CA -0.248 51.795 52.037 0.011 0.000 0.777 111 A CB 0.581 19.593 19.000 0.020 0.000 1.013 111 A HN -0.007 nan 8.150 nan 0.000 0.493 112 V N 1.123 121.042 119.914 0.009 0.000 2.295 112 V HA -0.104 4.016 4.120 -0.000 0.000 0.246 112 V C 1.018 177.117 176.094 0.007 0.000 1.049 112 V CA 2.275 64.579 62.300 0.007 0.000 1.024 112 V CB -0.478 31.350 31.823 0.008 0.000 0.648 112 V HN 0.887 nan 8.190 nan 0.000 0.447 113 D N -0.385 120.022 120.400 0.012 0.000 2.472 113 D HA 0.250 4.890 4.640 -0.000 0.000 0.234 113 D C 0.935 177.245 176.300 0.017 0.000 1.088 113 D CA -0.136 53.872 54.000 0.014 0.000 0.882 113 D CB 1.209 42.019 40.800 0.017 0.000 1.037 113 D HN 0.114 nan 8.370 nan 0.000 0.520 114 L N 2.387 123.616 121.223 0.011 0.000 2.012 114 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 114 L C 2.282 179.164 176.870 0.019 0.000 1.073 114 L CA 1.092 55.939 54.840 0.011 0.000 0.748 114 L CB -0.249 41.811 42.059 0.001 0.000 0.891 114 L HN 0.389 nan 8.230 nan 0.000 0.431 115 Q N 0.209 120.021 119.800 0.020 0.000 2.119 115 Q HA -0.134 4.206 4.340 -0.000 0.000 0.201 115 Q C 2.162 178.185 176.000 0.039 0.000 0.972 115 Q CA 1.887 57.707 55.803 0.028 0.000 0.847 115 Q CB -0.226 28.526 28.738 0.022 0.000 0.903 115 Q HN 0.433 nan 8.270 nan 0.000 0.433 116 A N 0.153 122.995 122.820 0.036 0.000 1.902 116 A HA -0.194 4.125 4.320 -0.000 0.000 0.217 116 A C 2.016 179.637 177.584 0.061 0.000 1.181 116 A CA 1.800 53.863 52.037 0.043 0.000 0.623 116 A CB -0.729 18.292 19.000 0.035 0.000 0.818 116 A HN 0.479 nan 8.150 nan 0.000 0.443 117 E N -0.157 120.078 120.200 0.058 0.000 2.110 117 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 117 E C 1.809 178.475 176.600 0.111 0.000 0.988 117 E CA 1.836 58.283 56.400 0.078 0.000 0.804 117 E CB -0.837 28.892 29.700 0.049 0.000 0.745 117 E HN 0.548 nan 8.360 nan 0.000 0.458 118 C N 0.957 120.308 119.300 0.086 0.000 2.453 118 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 118 C C 2.123 177.209 174.990 0.159 0.000 1.262 118 C CA 0.854 59.940 59.018 0.114 0.000 1.718 118 C CB -0.912 26.871 27.740 0.072 0.000 2.031 118 C HN 0.507 nan 8.230 nan 0.000 0.480 119 D N 1.140 121.605 120.400 0.108 0.000 2.144 119 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 119 D C 2.266 178.628 176.300 0.104 0.000 0.984 119 D CA 1.638 55.693 54.000 0.091 0.000 0.834 119 D CB -0.548 40.288 40.800 0.060 0.000 0.955 119 D HN 0.500 nan 8.370 nan 0.000 0.465 120 A N 0.192 123.084 122.820 0.120 0.000 1.972 120 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 120 A C 2.030 179.714 177.584 0.166 0.000 1.169 120 A CA 0.772 52.880 52.037 0.119 0.000 0.635 120 A CB -0.839 18.233 19.000 0.120 0.000 0.810 120 A HN 0.184 nan 8.150 nan 0.000 0.446 121 F N 0.853 120.838 119.950 0.059 0.000 2.146 121 F HA -0.100 4.427 4.527 -0.000 0.000 0.298 121 F C 2.332 178.153 175.800 0.036 0.000 1.096 121 F CA 1.790 59.842 58.000 0.087 0.000 1.275 121 F CB -0.048 39.027 39.000 0.125 0.000 1.008 121 F HN 0.243 nan 8.300 nan 0.000 0.480 122 E N 0.130 120.399 120.200 0.114 0.000 2.110 122 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 122 E C 2.082 178.626 176.600 -0.093 0.000 0.988 122 E CA 1.141 57.532 56.400 -0.015 0.000 0.804 122 E CB -0.312 29.413 29.700 0.042 0.000 0.745 122 E HN 0.456 nan 8.360 nan 0.000 0.458 123 E N 0.991 121.165 120.200 -0.043 0.000 2.106 123 E HA -0.129 4.220 4.350 -0.000 0.000 0.192 123 E C 1.944 178.481 176.600 -0.105 0.000 0.984 123 E CA 0.823 57.190 56.400 -0.055 0.000 0.806 123 E CB -0.148 29.543 29.700 -0.014 0.000 0.750 123 E HN 0.284 nan 8.360 nan 0.000 0.458 124 K N 0.342 120.659 120.400 -0.138 0.000 2.097 124 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 124 K C 2.304 178.744 176.600 -0.266 0.000 1.050 124 K CA 0.817 57.003 56.287 -0.168 0.000 0.938 124 K CB -0.095 32.289 32.500 -0.194 0.000 0.718 124 K HN 0.108 nan 8.250 nan 0.000 0.442 125 I N 1.206 121.451 120.570 -0.541 0.000 2.252 125 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 125 I C 2.229 178.106 176.117 -0.402 0.000 1.102 125 I CA 1.051 61.842 61.300 -0.849 0.000 1.385 125 I CB -0.146 37.366 38.000 -0.814 0.000 1.064 125 I HN 0.070 nan 8.210 nan 0.000 0.414 126 K N 1.048 121.302 120.400 -0.243 0.000 2.057 126 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 126 K C 2.192 178.733 176.600 -0.097 0.000 1.049 126 K CA 1.565 57.770 56.287 -0.137 0.000 0.931 126 K CB -0.548 31.898 32.500 -0.090 0.000 0.714 126 K HN 0.299 nan 8.250 nan 0.000 0.440 127 A N 1.149 123.915 122.820 -0.090 0.000 2.019 127 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 127 A C 2.159 179.724 177.584 -0.032 0.000 1.164 127 A CA 1.829 53.837 52.037 -0.049 0.000 0.644 127 A CB -0.376 18.598 19.000 -0.043 0.000 0.805 127 A HN 0.291 nan 8.150 nan 0.000 0.449 128 A N -1.890 120.904 122.820 -0.044 0.000 2.238 128 A HA 0.416 4.736 4.320 -0.000 0.000 0.208 128 A C 1.723 179.307 177.584 -0.001 0.000 1.177 128 A CA 1.154 53.198 52.037 0.012 0.000 0.804 128 A CB -0.833 18.242 19.000 0.124 0.000 0.823 128 A HN 1.852 nan 8.150 nan 0.000 0.482 129 G N -2.347 106.432 108.800 -0.035 0.000 2.132 129 G HA2 0.271 4.231 3.960 -0.000 0.000 0.234 129 G HA3 0.271 4.231 3.960 -0.000 0.000 0.234 129 G C 1.291 176.161 174.900 -0.051 0.000 0.989 129 G CA 0.393 45.481 45.100 -0.020 0.000 0.676 129 G HN 2.404 nan 8.290 nan 0.000 0.522 130 G N -1.139 107.591 108.800 -0.117 0.000 2.757 130 G HA2 0.173 4.133 3.960 -0.000 0.000 0.638 130 G HA3 0.173 4.133 3.960 -0.000 0.000 0.638 130 G C -0.359 174.445 174.900 -0.160 0.000 1.344 130 G CA -0.332 44.685 45.100 -0.138 0.000 0.855 130 G HN 1.115 nan 8.290 nan 0.000 0.537 131 I N 1.107 121.595 120.570 -0.135 0.000 2.331 131 I HA 0.292 4.462 4.170 -0.000 0.000 0.292 131 I C 1.337 177.376 176.117 -0.130 0.000 0.998 131 I CA -0.153 61.064 61.300 -0.138 0.000 1.267 131 I CB 1.171 39.137 38.000 -0.057 0.000 1.386 131 I HN 0.877 nan 8.210 nan 0.000 0.476 132 E N 5.762 125.785 120.200 -0.295 0.000 2.051 132 E HA -0.054 4.296 4.350 -0.000 0.000 0.189 132 E C -0.230 176.227 176.600 -0.239 0.000 0.979 132 E CA 1.232 57.394 56.400 -0.396 0.000 0.803 132 E CB 0.245 29.331 29.700 -1.023 0.000 0.761 132 E HN 0.444 nan 8.360 nan 0.000 0.451 133 L N 0.631 121.722 121.223 -0.220 0.000 2.439 133 L HA 0.438 4.778 4.340 -0.000 0.000 0.270 133 L C -1.824 175.077 176.870 0.051 0.000 0.972 133 L CA -0.662 54.184 54.840 0.010 0.000 0.836 133 L CB 1.513 43.657 42.059 0.141 0.000 1.255 133 L HN -0.046 nan 8.230 nan 0.000 0.404 134 F N 5.526 125.473 119.950 -0.006 0.000 2.388 134 F HA 0.635 5.162 4.527 -0.000 0.000 0.358 134 F C -0.427 175.336 175.800 -0.062 0.000 1.122 134 F CA -0.662 57.332 58.000 -0.011 0.000 1.056 134 F CB 1.507 40.488 39.000 -0.032 0.000 1.155 134 F HN 0.226 nan 8.300 nan 0.000 0.461 135 V N 5.554 125.652 119.914 0.307 0.000 2.439 135 V HA 0.825 4.944 4.120 -0.000 0.000 0.282 135 V C 0.406 176.597 176.094 0.160 0.000 1.039 135 V CA -0.167 62.218 62.300 0.141 0.000 0.913 135 V CB 0.828 32.680 31.823 0.049 0.000 0.983 135 V HN 0.914 nan 8.190 nan 0.000 0.460 136 G N 2.359 111.145 108.800 -0.023 0.000 2.921 136 G HA2 0.832 4.792 3.960 -0.000 0.000 0.291 136 G HA3 0.832 4.792 3.960 -0.000 0.000 0.291 136 G C -0.507 174.333 174.900 -0.101 0.000 1.370 136 G CA -0.128 44.930 45.100 -0.069 0.000 0.847 136 G HN 1.034 nan 8.290 nan 0.000 0.532 137 G N -1.584 107.169 108.800 -0.079 0.000 3.022 137 G HA2 0.642 4.602 3.960 -0.000 0.000 0.284 137 G HA3 0.642 4.602 3.960 -0.000 0.000 0.284 137 G C -1.678 173.243 174.900 0.035 0.000 1.375 137 G CA -0.655 44.429 45.100 -0.027 0.000 0.902 137 G HN 0.912 nan 8.290 nan 0.000 0.538 138 I N -0.043 120.579 120.570 0.087 0.000 2.582 138 I HA 0.651 4.821 4.170 -0.000 0.000 0.292 138 I C 0.534 176.725 176.117 0.124 0.000 1.066 138 I CA -0.790 60.600 61.300 0.150 0.000 1.053 138 I CB 1.880 39.962 38.000 0.138 0.000 1.241 138 I HN 0.729 nan 8.210 nan 0.000 0.421 139 G N 5.612 114.453 108.800 0.070 0.000 2.528 139 G HA2 0.371 4.331 3.960 -0.000 0.000 0.289 139 G HA3 0.371 4.331 3.960 -0.000 0.000 0.289 139 G C -2.285 172.564 174.900 -0.085 0.000 1.192 139 G CA -1.158 43.779 45.100 -0.272 0.000 0.921 139 G HN 0.479 nan 8.290 nan 0.000 0.512 140 P HA -0.029 nan 4.420 nan 0.000 0.222 140 P C 0.791 178.204 177.300 0.188 0.000 1.147 140 P CA 1.234 64.401 63.100 0.110 0.000 0.790 140 P CB 0.229 31.999 31.700 0.117 0.000 0.780 141 D N -2.266 118.140 120.400 0.011 0.000 2.342 141 D HA 0.161 4.801 4.640 -0.000 0.000 0.221 141 D C 1.274 177.552 176.300 -0.037 0.000 1.101 141 D CA 0.009 53.959 54.000 -0.083 0.000 0.837 141 D CB -1.000 39.668 40.800 -0.220 0.000 0.938 141 D HN 0.125 nan 8.370 nan 0.000 0.508 142 G N 1.083 110.022 108.800 0.232 0.000 2.148 142 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 142 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 142 G C 0.230 175.287 174.900 0.263 0.000 0.981 142 G CA 0.398 45.714 45.100 0.360 0.000 0.670 142 G HN 0.879 nan 8.290 nan 0.000 0.528 143 H N -1.495 117.644 119.070 0.114 0.000 2.615 143 H HA 0.620 5.176 4.556 0.000 0.000 0.363 143 H C -0.075 175.298 175.328 0.075 0.000 1.148 143 H CA -0.594 55.502 56.048 0.078 0.000 1.401 143 H CB 1.528 31.327 29.762 0.061 0.000 1.461 143 H HN 0.286 nan 8.280 nan 0.000 0.588 144 I N 2.607 123.286 120.570 0.181 0.000 2.378 144 I HA 0.453 4.623 4.170 -0.000 0.000 0.291 144 I C 0.511 176.531 176.117 -0.162 0.000 0.992 144 I CA 0.670 62.006 61.300 0.060 0.000 1.154 144 I CB 0.342 38.455 38.000 0.189 0.000 1.315 144 I HN 1.211 nan 8.210 nan 0.000 0.448 145 A N 5.392 128.026 122.820 -0.311 0.000 5.585 145 A HA -0.309 4.011 4.320 -0.000 0.000 0.295 145 A C 0.255 177.386 177.584 -0.755 0.000 1.985 145 A CA 1.631 53.398 52.037 -0.449 0.000 0.716 145 A CB -1.655 17.218 19.000 -0.211 0.000 1.237 145 A HN 0.773 nan 8.150 nan 0.000 0.371 146 F N 1.720 121.505 119.950 -0.274 0.000 2.850 146 F HA 0.285 4.812 4.527 -0.000 0.000 0.306 146 F C 0.872 176.592 175.800 -0.133 0.000 1.162 146 F CA -0.568 57.276 58.000 -0.261 0.000 1.327 146 F CB 0.130 39.060 39.000 -0.117 0.000 0.953 146 F HN 0.342 nan 8.300 nan 0.000 0.507 147 N N 2.308 121.014 118.700 0.010 0.000 2.895 147 N HA 0.016 4.756 4.740 -0.000 0.000 0.277 147 N C 0.239 175.802 175.510 0.087 0.000 1.185 147 N CA 0.089 53.167 53.050 0.047 0.000 1.106 147 N CB 0.322 38.822 38.487 0.021 0.000 1.422 147 N HN 0.237 nan 8.380 nan 0.000 0.521 148 E N 1.101 121.367 120.200 0.110 0.000 2.442 148 E HA 0.101 4.451 4.350 -0.000 0.000 0.260 148 E C -2.087 174.496 176.600 -0.027 0.000 1.148 148 E CA -1.517 54.944 56.400 0.103 0.000 0.976 148 E CB -0.250 29.498 29.700 0.081 0.000 0.967 148 E HN 0.207 nan 8.360 nan 0.000 0.454 149 P HA -0.017 nan 4.420 nan 0.000 0.261 149 P C 0.416 177.547 177.300 -0.282 0.000 1.173 149 P CA 1.447 64.389 63.100 -0.264 0.000 0.760 149 P CB 0.231 31.721 31.700 -0.350 0.000 0.783 150 G N 1.409 109.933 108.800 -0.460 0.000 2.132 150 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.228 150 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.228 150 G C 0.168 174.920 174.900 -0.246 0.000 1.000 150 G CA -0.326 44.408 45.100 -0.610 0.000 0.693 150 G HN 0.542 nan 8.290 nan 0.000 0.515 151 S N -0.223 115.402 115.700 -0.125 0.000 2.541 151 S HA 0.669 5.139 4.470 -0.000 0.000 0.283 151 S C 0.663 175.307 174.600 0.074 0.000 1.196 151 S CA 0.317 58.515 58.200 -0.004 0.000 1.062 151 S CB 1.667 64.869 63.200 0.003 0.000 1.009 151 S HN 1.091 nan 8.310 nan 0.000 0.502 152 S N 2.214 117.957 115.700 0.072 0.000 2.546 152 S HA 0.076 4.546 4.470 -0.000 0.000 0.290 152 S C 1.013 175.635 174.600 0.037 0.000 1.290 152 S CA -0.452 57.789 58.200 0.069 0.000 1.069 152 S CB -0.182 63.041 63.200 0.039 0.000 0.846 152 S HN 0.625 nan 8.310 nan 0.000 0.495 153 L N 4.483 125.722 121.223 0.026 0.000 2.610 153 L HA 0.062 4.402 4.340 -0.000 0.000 0.232 153 L C 1.224 178.065 176.870 -0.047 0.000 1.149 153 L CA 0.170 54.997 54.840 -0.021 0.000 0.872 153 L CB -0.202 41.840 42.059 -0.028 0.000 0.992 153 L HN 0.770 nan 8.230 nan 0.000 0.447 154 V N -4.680 115.220 119.914 -0.024 0.000 3.070 154 V HA 0.258 4.378 4.120 -0.000 0.000 0.345 154 V C 0.882 176.971 176.094 -0.008 0.000 1.403 154 V CA -0.488 61.798 62.300 -0.023 0.000 1.155 154 V CB -0.205 31.608 31.823 -0.018 0.000 1.140 154 V HN 0.261 nan 8.190 nan 0.000 0.505 155 S N 1.830 117.528 115.700 -0.003 0.000 2.573 155 S HA 0.576 5.046 4.470 -0.000 0.000 0.277 155 S C 0.256 174.865 174.600 0.015 0.000 1.346 155 S CA -0.473 57.733 58.200 0.010 0.000 1.034 155 S CB 1.236 64.445 63.200 0.015 0.000 0.879 155 S HN 0.580 nan 8.310 nan 0.000 0.528 156 R N 0.403 120.919 120.500 0.028 0.000 2.867 156 R HA 0.522 4.861 4.340 -0.000 0.000 0.227 156 R C -0.072 176.264 176.300 0.061 0.000 1.372 156 R CA -0.959 55.167 56.100 0.044 0.000 1.083 156 R CB -0.590 29.736 30.300 0.042 0.000 1.596 156 R HN 0.733 nan 8.270 nan 0.000 0.522 157 T N 3.150 117.761 114.554 0.094 0.000 2.867 157 T HA 0.245 4.595 4.350 -0.000 0.000 0.297 157 T C 0.577 175.323 174.700 0.077 0.000 0.989 157 T CA 0.171 62.338 62.100 0.113 0.000 1.159 157 T CB 0.131 69.115 68.868 0.195 0.000 0.928 157 T HN 0.461 nan 8.240 nan 0.000 0.538 158 R N 0.353 120.888 120.500 0.058 0.000 2.826 158 R HA 0.545 4.885 4.340 -0.000 0.000 0.269 158 R C -1.829 174.487 176.300 0.026 0.000 1.031 158 R CA -0.960 55.163 56.100 0.039 0.000 0.900 158 R CB 0.460 30.779 30.300 0.033 0.000 1.318 158 R HN 0.302 nan 8.270 nan 0.000 0.447 159 V N 1.761 121.682 119.914 0.012 0.000 2.546 159 V HA 0.388 4.508 4.120 -0.000 0.000 0.284 159 V C -0.141 175.947 176.094 -0.009 0.000 1.050 159 V CA -0.264 62.034 62.300 -0.005 0.000 0.981 159 V CB 1.122 32.937 31.823 -0.013 0.000 0.990 159 V HN 0.493 nan 8.190 nan 0.000 0.474 160 K N 2.151 122.535 120.400 -0.026 0.000 2.426 160 K HA 0.518 4.838 4.320 -0.000 0.000 0.251 160 K C -0.627 175.924 176.600 -0.082 0.000 0.941 160 K CA -0.602 55.666 56.287 -0.031 0.000 0.808 160 K CB 2.350 34.857 32.500 0.012 0.000 1.265 160 K HN 0.620 nan 8.250 nan 0.000 0.432 161 T N 2.764 117.277 114.554 -0.069 0.000 2.767 161 T HA 0.372 4.722 4.350 -0.000 0.000 0.288 161 T C 0.577 175.225 174.700 -0.088 0.000 0.963 161 T CA -0.634 61.413 62.100 -0.089 0.000 1.019 161 T CB 0.377 69.207 68.868 -0.063 0.000 0.923 161 T HN 0.226 nan 8.240 nan 0.000 0.468 162 L N 2.705 123.848 121.223 -0.133 0.000 2.485 162 L HA 0.361 4.701 4.340 -0.000 0.000 0.275 162 L C 1.049 177.906 176.870 -0.021 0.000 1.207 162 L CA -0.569 54.219 54.840 -0.086 0.000 0.855 162 L CB -0.006 41.978 42.059 -0.125 0.000 1.114 162 L HN 0.670 nan 8.230 nan 0.000 0.485 163 A N 3.444 126.284 122.820 0.034 0.000 2.257 163 A HA 0.324 4.644 4.320 -0.000 0.000 0.289 163 A C 1.064 178.659 177.584 0.017 0.000 1.095 163 A CA -0.494 51.551 52.037 0.013 0.000 0.836 163 A CB 0.731 19.737 19.000 0.010 0.000 1.111 163 A HN 0.941 nan 8.150 nan 0.000 0.497 164 M N -0.266 119.332 119.600 -0.002 0.000 2.106 164 M HA -0.189 4.291 4.480 -0.000 0.000 0.259 164 M C 1.180 177.493 176.300 0.021 0.000 1.068 164 M CA 1.958 57.259 55.300 0.002 0.000 1.100 164 M CB -0.299 32.296 32.600 -0.008 0.000 1.351 164 M HN 0.842 nan 8.290 nan 0.000 0.404 165 D N -0.725 119.686 120.400 0.020 0.000 2.104 165 D HA -0.146 4.494 4.640 -0.000 0.000 0.194 165 D C 1.805 178.149 176.300 0.073 0.000 0.994 165 D CA 1.962 55.981 54.000 0.031 0.000 0.830 165 D CB -0.272 40.528 40.800 -0.000 0.000 0.959 165 D HN 0.387 nan 8.370 nan 0.000 0.452 166 T N 1.405 116.027 114.554 0.113 0.000 2.746 166 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 166 T C 2.260 177.084 174.700 0.206 0.000 1.039 166 T CA 0.550 62.790 62.100 0.233 0.000 1.142 166 T CB -0.136 68.965 68.868 0.388 0.000 0.866 166 T HN 0.160 nan 8.240 nan 0.000 0.444 167 I N 0.518 121.157 120.570 0.115 0.000 2.179 167 I HA -0.140 4.029 4.170 -0.000 0.000 0.242 167 I C 2.344 178.501 176.117 0.067 0.000 1.088 167 I CA 0.953 62.290 61.300 0.061 0.000 1.357 167 I CB -0.386 37.612 38.000 -0.002 0.000 1.051 167 I HN 0.156 nan 8.210 nan 0.000 0.409 168 L N 1.069 122.326 121.223 0.056 0.000 2.046 168 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 168 L C 2.508 179.416 176.870 0.062 0.000 1.077 168 L CA 2.101 56.968 54.840 0.044 0.000 0.747 168 L CB -0.628 41.451 42.059 0.032 0.000 0.896 168 L HN 0.198 nan 8.230 nan 0.000 0.432 169 A N -0.899 121.983 122.820 0.103 0.000 1.929 169 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 169 A C 1.885 179.568 177.584 0.165 0.000 1.176 169 A CA 1.611 53.722 52.037 0.123 0.000 0.628 169 A CB -0.575 18.525 19.000 0.166 0.000 0.816 169 A HN 0.558 nan 8.150 nan 0.000 0.444 170 N N 0.045 118.906 118.700 0.270 0.000 2.412 170 N HA 0.178 4.918 4.740 -0.000 0.000 0.184 170 N C 1.465 177.208 175.510 0.387 0.000 1.101 170 N CA 0.836 54.161 53.050 0.459 0.000 0.881 170 N CB -0.225 38.631 38.487 0.615 0.000 0.969 170 N HN 0.417 nan 8.380 nan 0.000 0.459 171 A N 1.634 124.567 122.820 0.188 0.000 2.024 171 A HA -0.196 4.123 4.320 -0.000 0.000 0.220 171 A C 2.093 179.748 177.584 0.119 0.000 1.164 171 A CA 1.178 53.312 52.037 0.161 0.000 0.643 171 A CB -0.496 18.541 19.000 0.062 0.000 0.806 171 A HN 0.466 nan 8.150 nan 0.000 0.451 172 R N -1.737 118.711 120.500 -0.086 0.000 2.241 172 R HA -0.066 4.274 4.340 -0.000 0.000 0.224 172 R C 0.691 176.806 176.300 -0.308 0.000 1.101 172 R CA 1.570 57.507 56.100 -0.271 0.000 0.995 172 R CB -0.521 29.485 30.300 -0.490 0.000 0.870 172 R HN 0.409 nan 8.270 nan 0.000 0.463 173 F N -0.391 119.679 119.950 0.200 0.000 2.727 173 F HA 0.283 4.810 4.527 -0.000 0.000 0.302 173 F C 0.147 175.820 175.800 -0.212 0.000 1.097 173 F CA -0.364 57.661 58.000 0.041 0.000 1.330 173 F CB 0.360 39.407 39.000 0.078 0.000 1.084 173 F HN -0.126 nan 8.300 nan 0.000 0.578 174 F N 0.429 120.490 119.950 0.185 0.000 2.679 174 F HA 0.276 4.802 4.527 -0.000 0.000 0.354 174 F C 0.085 175.928 175.800 0.072 0.000 1.423 174 F CA -1.136 56.941 58.000 0.128 0.000 1.141 174 F CB -0.411 38.627 39.000 0.064 0.000 1.168 174 F HN -0.067 nan 8.300 nan 0.000 0.530 175 D N -0.134 120.356 120.400 0.150 0.000 3.059 175 D HA -0.231 4.409 4.640 -0.000 0.000 0.220 175 D C 1.622 177.966 176.300 0.074 0.000 1.169 175 D CA 1.498 55.554 54.000 0.093 0.000 0.902 175 D CB -1.229 39.627 40.800 0.093 0.000 1.116 175 D HN 0.760 nan 8.370 nan 0.000 0.417 176 G N 0.169 109.018 108.800 0.082 0.000 2.159 176 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.256 176 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.256 176 G C -0.079 174.852 174.900 0.051 0.000 0.977 176 G CA 0.459 45.586 45.100 0.046 0.000 0.652 176 G HN 0.489 nan 8.290 nan 0.000 0.531 177 E N 0.586 120.834 120.200 0.081 0.000 2.044 177 E HA 0.467 4.817 4.350 -0.000 0.000 0.282 177 E C 1.659 178.268 176.600 0.015 0.000 1.031 177 E CA -0.586 55.842 56.400 0.047 0.000 0.824 177 E CB 0.776 30.510 29.700 0.058 0.000 1.076 177 E HN 0.331 nan 8.360 nan 0.000 0.395 178 L N 1.868 123.086 121.223 -0.009 0.000 1.990 178 L HA -0.245 4.095 4.340 -0.000 0.000 0.213 178 L C 2.574 179.389 176.870 -0.091 0.000 1.072 178 L CA 1.990 56.806 54.840 -0.039 0.000 0.755 178 L CB -0.983 41.059 42.059 -0.029 0.000 0.889 178 L HN 0.582 nan 8.230 nan 0.000 0.432 179 T N -3.559 110.950 114.554 -0.075 0.000 3.077 179 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 179 T C 1.747 176.362 174.700 -0.141 0.000 1.146 179 T CA 0.654 62.696 62.100 -0.097 0.000 1.091 179 T CB -0.125 68.707 68.868 -0.062 0.000 0.892 179 T HN 0.122 nan 8.240 nan 0.000 0.533 180 K N 0.820 121.128 120.400 -0.154 0.000 2.361 180 K HA 0.220 4.540 4.320 -0.000 0.000 0.196 180 K C 0.300 176.531 176.600 -0.615 0.000 1.039 180 K CA 0.033 56.200 56.287 -0.200 0.000 1.001 180 K CB 0.081 32.590 32.500 0.015 0.000 0.795 180 K HN 0.320 nan 8.250 nan 0.000 0.495 181 V N 4.083 123.579 119.914 -0.695 0.000 2.572 181 V HA 0.057 4.176 4.120 -0.000 0.000 0.291 181 V C -2.193 173.438 176.094 -0.773 0.000 1.039 181 V CA -1.342 60.309 62.300 -1.081 0.000 1.055 181 V CB 0.560 32.056 31.823 -0.545 0.000 0.969 181 V HN 0.116 nan 8.190 nan 0.000 0.482 182 P HA 0.043 nan 4.420 nan 0.000 0.265 182 P C 0.995 178.082 177.300 -0.355 0.000 1.187 182 P CA 0.376 63.127 63.100 -0.581 0.000 0.766 182 P CB 0.444 31.736 31.700 -0.680 0.000 0.820 183 T N 1.657 116.065 114.554 -0.242 0.000 2.821 183 T HA -0.011 4.339 4.350 -0.000 0.000 0.267 183 T C 0.920 175.522 174.700 -0.162 0.000 1.046 183 T CA 1.422 63.417 62.100 -0.174 0.000 1.139 183 T CB -0.188 68.602 68.868 -0.132 0.000 0.871 183 T HN 0.355 nan 8.240 nan 0.000 0.454 184 M N -0.788 118.719 119.600 -0.154 0.000 2.727 184 M HA 0.683 5.163 4.480 -0.000 0.000 0.300 184 M C -1.177 175.024 176.300 -0.165 0.000 1.246 184 M CA -1.032 54.176 55.300 -0.154 0.000 0.835 184 M CB 2.536 35.075 32.600 -0.102 0.000 1.755 184 M HN 0.047 nan 8.290 nan 0.000 0.473 185 A N 0.936 123.635 122.820 -0.201 0.000 2.606 185 A HA 0.830 5.150 4.320 -0.000 0.000 0.293 185 A C -1.834 175.708 177.584 -0.069 0.000 1.082 185 A CA -0.752 51.174 52.037 -0.185 0.000 0.685 185 A CB 1.447 20.137 19.000 -0.517 0.000 1.284 185 A HN 0.779 nan 8.150 nan 0.000 0.408 186 L N 1.070 122.284 121.223 -0.015 0.000 2.307 186 L HA 0.738 5.078 4.340 -0.000 0.000 0.282 186 L C 0.225 177.132 176.870 0.063 0.000 1.051 186 L CA -0.332 54.509 54.840 0.001 0.000 0.804 186 L CB 1.719 43.755 42.059 -0.040 0.000 1.197 186 L HN 0.800 nan 8.230 nan 0.000 0.431 187 T N 1.891 116.490 114.554 0.075 0.000 2.956 187 T HA 0.430 4.780 4.350 -0.000 0.000 0.312 187 T C -0.487 174.268 174.700 0.091 0.000 1.151 187 T CA -0.564 61.605 62.100 0.114 0.000 1.024 187 T CB 1.494 70.479 68.868 0.195 0.000 1.140 187 T HN 0.370 nan 8.240 nan 0.000 0.473 188 V N 2.905 122.890 119.914 0.119 0.000 3.139 188 V HA 0.743 4.863 4.120 -0.000 0.000 0.307 188 V C 1.078 177.213 176.094 0.068 0.000 1.095 188 V CA 0.164 62.556 62.300 0.154 0.000 1.160 188 V CB -0.036 31.925 31.823 0.231 0.000 1.003 188 V HN 1.044 nan 8.190 nan 0.000 0.489 189 G N 1.064 109.899 108.800 0.058 0.000 2.557 189 G HA2 0.431 4.391 3.960 -0.000 0.000 0.292 189 G HA3 0.431 4.391 3.960 -0.000 0.000 0.292 189 G C 0.684 175.575 174.900 -0.015 0.000 1.237 189 G CA -0.195 44.919 45.100 0.022 0.000 0.978 189 G HN 0.866 nan 8.290 nan 0.000 0.498 190 V N 1.034 120.929 119.914 -0.031 0.000 2.407 190 V HA -0.087 4.032 4.120 -0.000 0.000 0.248 190 V C 3.016 179.055 176.094 -0.091 0.000 1.055 190 V CA 2.404 64.654 62.300 -0.084 0.000 1.049 190 V CB -0.949 30.810 31.823 -0.108 0.000 0.662 190 V HN 0.825 nan 8.190 nan 0.000 0.455 191 G N -0.231 108.541 108.800 -0.047 0.000 2.408 191 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 191 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 191 G C 1.670 176.574 174.900 0.008 0.000 1.150 191 G CA 1.442 46.528 45.100 -0.024 0.000 0.776 191 G HN 0.481 nan 8.290 nan 0.000 0.542 192 T N 1.035 115.599 114.554 0.016 0.000 2.720 192 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 192 T C 2.519 177.247 174.700 0.046 0.000 1.037 192 T CA 1.393 63.521 62.100 0.047 0.000 1.144 192 T CB -0.276 68.642 68.868 0.083 0.000 0.864 192 T HN 0.089 nan 8.240 nan 0.000 0.444 193 V N 1.449 121.333 119.914 -0.049 0.000 2.453 193 V HA -0.067 4.053 4.120 -0.000 0.000 0.247 193 V C 2.544 178.715 176.094 0.129 0.000 1.048 193 V CA 1.075 63.289 62.300 -0.143 0.000 1.049 193 V CB -0.589 31.072 31.823 -0.270 0.000 0.672 193 V HN 0.420 nan 8.190 nan 0.000 0.457 194 M N -0.143 119.543 119.600 0.143 0.000 2.358 194 M HA -0.140 4.339 4.480 -0.000 0.000 0.264 194 M C 1.614 178.090 176.300 0.293 0.000 1.064 194 M CA 1.333 56.788 55.300 0.258 0.000 1.093 194 M CB -1.040 31.595 32.600 0.058 0.000 1.401 194 M HN 0.355 nan 8.290 nan 0.000 0.440 195 D N 0.746 121.248 120.400 0.170 0.000 2.347 195 D HA 0.099 4.738 4.640 -0.000 0.000 0.215 195 D C 0.655 177.056 176.300 0.168 0.000 0.976 195 D CA 0.218 54.296 54.000 0.130 0.000 0.884 195 D CB 0.048 40.889 40.800 0.068 0.000 0.915 195 D HN 0.204 nan 8.370 nan 0.000 0.526 196 A N 0.478 123.447 122.820 0.248 0.000 2.445 196 A HA 0.094 4.413 4.320 -0.000 0.000 0.242 196 A C 1.369 179.120 177.584 0.279 0.000 1.075 196 A CA -0.171 52.010 52.037 0.240 0.000 0.777 196 A CB 0.482 19.659 19.000 0.295 0.000 1.013 196 A HN 0.041 nan 8.150 nan 0.000 0.493 197 R N -0.063 120.533 120.500 0.159 0.000 2.115 197 R HA -0.038 4.302 4.340 -0.000 0.000 0.230 197 R C 0.530 176.973 176.300 0.238 0.000 1.111 197 R CA 1.602 57.791 56.100 0.148 0.000 0.976 197 R CB 0.165 30.507 30.300 0.070 0.000 0.870 197 R HN 0.867 nan 8.270 nan 0.000 0.445 198 E N -0.087 120.242 120.200 0.216 0.000 2.343 198 E HA 0.316 4.666 4.350 -0.000 0.000 0.278 198 E C -1.730 174.909 176.600 0.065 0.000 0.910 198 E CA -0.606 55.918 56.400 0.206 0.000 0.757 198 E CB 2.278 32.090 29.700 0.186 0.000 1.218 198 E HN -0.209 nan 8.360 nan 0.000 0.435 199 V N 4.514 124.354 119.914 -0.123 0.000 2.588 199 V HA 0.455 4.575 4.120 -0.000 0.000 0.304 199 V C -0.419 175.481 176.094 -0.324 0.000 1.042 199 V CA -0.689 61.425 62.300 -0.310 0.000 0.877 199 V CB 1.676 33.050 31.823 -0.748 0.000 0.996 199 V HN 0.807 nan 8.190 nan 0.000 0.425 200 M N 6.372 125.832 119.600 -0.234 0.000 2.134 200 M HA 0.600 5.079 4.480 -0.000 0.000 0.310 200 M C -1.799 174.318 176.300 -0.306 0.000 0.966 200 M CA -0.468 54.694 55.300 -0.231 0.000 0.922 200 M CB 1.072 33.678 32.600 0.009 0.000 1.537 200 M HN 0.429 nan 8.290 nan 0.000 0.424 201 I N 6.689 126.973 120.570 -0.476 0.000 2.321 201 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 201 I C -0.579 175.429 176.117 -0.182 0.000 0.998 201 I CA -0.559 60.517 61.300 -0.373 0.000 1.227 201 I CB 1.158 38.840 38.000 -0.530 0.000 1.368 201 I HN 0.769 nan 8.210 nan 0.000 0.466 202 L N 7.398 128.559 121.223 -0.103 0.000 2.275 202 L HA 0.560 4.900 4.340 -0.000 0.000 0.288 202 L C -0.268 176.600 176.870 -0.005 0.000 1.046 202 L CA -0.360 54.449 54.840 -0.052 0.000 0.805 202 L CB 1.004 43.030 42.059 -0.056 0.000 1.193 202 L HN 0.411 nan 8.230 nan 0.000 0.426 203 I N 2.981 123.559 120.570 0.012 0.000 2.468 203 I HA 0.378 4.548 4.170 -0.000 0.000 0.285 203 I C -0.266 175.870 176.117 0.032 0.000 1.039 203 I CA -0.315 61.000 61.300 0.025 0.000 1.074 203 I CB 2.223 40.242 38.000 0.031 0.000 1.228 203 I HN 0.578 nan 8.210 nan 0.000 0.436 204 T N 1.627 116.220 114.554 0.064 0.000 2.893 204 T HA 0.886 5.235 4.350 -0.000 0.000 0.293 204 T C -0.133 174.607 174.700 0.066 0.000 1.027 204 T CA -0.657 61.519 62.100 0.127 0.000 0.988 204 T CB 2.034 71.112 68.868 0.350 0.000 1.043 204 T HN 1.278 nan 8.240 nan 0.000 0.461 205 G N 0.353 109.208 108.800 0.093 0.000 2.712 205 G HA2 0.384 4.344 3.960 -0.000 0.000 0.686 205 G HA3 0.384 4.344 3.960 -0.000 0.000 0.686 205 G C 0.626 175.545 174.900 0.031 0.000 1.181 205 G CA -0.383 44.792 45.100 0.125 0.000 0.762 205 G HN 1.565 nan 8.290 nan 0.000 0.641 206 A N 1.251 124.163 122.820 0.154 0.000 2.067 206 A HA 0.032 4.352 4.320 -0.000 0.000 0.219 206 A C 1.931 179.588 177.584 0.121 0.000 1.158 206 A CA 2.215 54.320 52.037 0.113 0.000 0.661 206 A CB -0.674 18.396 19.000 0.117 0.000 0.801 206 A HN 1.768 nan 8.150 nan 0.000 0.452 207 H N -1.272 117.838 119.070 0.066 0.000 2.559 207 H HA 0.111 4.667 4.556 -0.000 0.000 0.273 207 H C 0.604 175.995 175.328 0.105 0.000 1.000 207 H CA 1.231 57.324 56.048 0.074 0.000 1.195 207 H CB -0.074 29.722 29.762 0.058 0.000 1.368 207 H HN 0.291 nan 8.280 nan 0.000 0.592 208 K N 0.418 120.653 120.400 -0.275 0.000 2.355 208 K HA 0.341 4.661 4.320 -0.000 0.000 0.198 208 K C 2.022 178.617 176.600 -0.008 0.000 1.039 208 K CA 0.574 56.772 56.287 -0.150 0.000 1.075 208 K CB 0.569 32.922 32.500 -0.245 0.000 0.870 208 K HN 0.279 nan 8.250 nan 0.000 0.540 209 A N 0.910 123.744 122.820 0.024 0.000 1.883 209 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 209 A C 2.022 179.669 177.584 0.105 0.000 1.186 209 A CA 1.332 53.401 52.037 0.053 0.000 0.624 209 A CB -0.691 18.346 19.000 0.061 0.000 0.822 209 A HN 0.295 nan 8.150 nan 0.000 0.444 210 F N 0.558 120.518 119.950 0.017 0.000 2.146 210 F HA -0.031 4.495 4.527 -0.000 0.000 0.298 210 F C 2.557 178.362 175.800 0.009 0.000 1.096 210 F CA 1.274 59.292 58.000 0.030 0.000 1.275 210 F CB -0.165 38.856 39.000 0.035 0.000 1.008 210 F HN 0.262 nan 8.300 nan 0.000 0.480 211 A N 0.422 123.307 122.820 0.107 0.000 1.933 211 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 211 A C 2.293 179.818 177.584 -0.098 0.000 1.175 211 A CA 1.576 53.650 52.037 0.061 0.000 0.628 211 A CB -1.125 18.024 19.000 0.249 0.000 0.814 211 A HN 0.534 nan 8.150 nan 0.000 0.444 212 L N -1.560 119.620 121.223 -0.072 0.000 2.046 212 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 212 L C 2.585 179.310 176.870 -0.241 0.000 1.077 212 L CA 2.204 56.963 54.840 -0.135 0.000 0.747 212 L CB -0.488 41.508 42.059 -0.105 0.000 0.896 212 L HN 0.665 nan 8.230 nan 0.000 0.432 213 Y N 0.899 120.996 120.300 -0.338 0.000 2.128 213 Y HA -0.299 4.251 4.550 0.001 0.000 0.284 213 Y C 2.532 178.125 175.900 -0.511 0.000 1.154 213 Y CA 1.664 59.526 58.100 -0.396 0.000 1.149 213 Y CB -0.211 37.996 38.460 -0.422 0.000 0.976 213 Y HN -0.019 nan 8.280 nan 0.000 0.505 214 K N 0.533 120.315 120.400 -1.031 0.000 2.057 214 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 214 K C 2.364 178.541 176.600 -0.705 0.000 1.049 214 K CA 1.234 56.786 56.287 -1.225 0.000 0.931 214 K CB -0.861 30.554 32.500 -1.809 0.000 0.714 214 K HN 0.489 nan 8.250 nan 0.000 0.440 215 A N 1.303 123.873 122.820 -0.416 0.000 1.968 215 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 215 A C 1.988 179.425 177.584 -0.246 0.000 1.169 215 A CA 1.394 53.321 52.037 -0.183 0.000 0.638 215 A CB -0.344 18.642 19.000 -0.023 0.000 0.812 215 A HN 0.458 nan 8.150 nan 0.000 0.446 216 I N -5.781 114.561 120.570 -0.380 0.000 4.403 216 I HA 0.388 4.557 4.170 -0.000 0.000 0.331 216 I C 1.467 177.400 176.117 -0.306 0.000 1.327 216 I CA 0.625 61.711 61.300 -0.358 0.000 1.175 216 I CB 0.475 38.159 38.000 -0.527 0.000 1.165 216 I HN 0.138 nan 8.210 nan 0.000 0.413 217 E N 1.488 121.436 120.200 -0.420 0.000 2.290 217 E HA 0.179 4.529 4.350 -0.000 0.000 0.197 217 E C 0.544 176.904 176.600 -0.399 0.000 0.948 217 E CA 0.095 56.279 56.400 -0.360 0.000 0.895 217 E CB 0.552 30.067 29.700 -0.309 0.000 0.865 217 E HN 0.503 nan 8.360 nan 0.000 0.486 218 E N -0.430 119.426 120.200 -0.573 0.000 2.292 218 E HA 0.353 4.703 4.350 -0.000 0.000 0.258 218 E C 0.073 176.522 176.600 -0.251 0.000 1.115 218 E CA -0.500 55.654 56.400 -0.410 0.000 0.929 218 E CB 1.205 30.590 29.700 -0.526 0.000 1.161 218 E HN 0.127 nan 8.360 nan 0.000 0.453 219 G N -0.257 108.452 108.800 -0.152 0.000 2.563 219 G HA2 0.243 4.203 3.960 -0.000 0.000 0.283 219 G HA3 0.243 4.203 3.960 -0.000 0.000 0.283 219 G C -0.289 174.585 174.900 -0.043 0.000 1.309 219 G CA -0.617 44.433 45.100 -0.083 0.000 1.022 219 G HN 0.265 nan 8.290 nan 0.000 0.501 220 V N 1.859 121.763 119.914 -0.017 0.000 2.493 220 V HA 0.120 4.239 4.120 -0.000 0.000 0.292 220 V C 0.207 176.324 176.094 0.037 0.000 1.016 220 V CA 0.132 62.437 62.300 0.008 0.000 1.097 220 V CB 0.276 32.096 31.823 -0.006 0.000 0.947 220 V HN 0.704 nan 8.190 nan 0.000 0.479 221 N N 2.985 121.743 118.700 0.097 0.000 2.455 221 N HA 0.192 4.932 4.740 -0.000 0.000 0.285 221 N C 0.506 176.168 175.510 0.253 0.000 1.080 221 N CA -0.615 52.542 53.050 0.178 0.000 0.932 221 N CB 1.528 40.168 38.487 0.255 0.000 1.610 221 N HN 0.816 nan 8.380 nan 0.000 0.493 222 H N 1.994 121.094 119.070 0.050 0.000 2.567 222 H HA 0.088 4.644 4.556 -0.000 0.000 0.276 222 H C 0.671 175.990 175.328 -0.015 0.000 1.016 222 H CA 0.282 56.341 56.048 0.017 0.000 1.186 222 H CB 0.365 30.126 29.762 -0.001 0.000 1.351 222 H HN 0.287 nan 8.280 nan 0.000 0.605 223 M N -0.056 119.584 119.600 0.065 0.000 2.506 223 M HA 0.031 4.511 4.480 -0.000 0.000 0.260 223 M C -0.572 175.374 176.300 -0.589 0.000 1.104 223 M CA 0.464 55.579 55.300 -0.308 0.000 1.112 223 M CB -0.382 32.081 32.600 -0.229 0.000 1.401 223 M HN 0.442 nan 8.290 nan 0.000 0.473 224 W N 0.597 121.921 121.300 0.040 0.000 2.423 224 W HA 0.287 4.947 4.660 -0.000 0.000 0.286 224 W C 1.298 177.848 176.519 0.051 0.000 1.001 224 W CA -0.526 56.841 57.345 0.037 0.000 1.643 224 W CB -0.347 29.108 29.460 -0.007 0.000 1.593 224 W HN 0.129 nan 8.180 nan 0.000 0.403 225 T N -3.442 111.216 114.554 0.174 0.000 2.897 225 T HA -0.200 4.150 4.350 -0.000 0.000 0.271 225 T C 1.494 176.288 174.700 0.157 0.000 1.084 225 T CA 1.315 63.494 62.100 0.131 0.000 1.123 225 T CB -0.266 68.654 68.868 0.086 0.000 0.865 225 T HN 0.177 nan 8.240 nan 0.000 0.496 226 V N 2.646 122.726 119.914 0.276 0.000 2.970 226 V HA -0.103 4.017 4.120 -0.000 0.000 0.260 226 V C 2.951 179.275 176.094 0.384 0.000 1.100 226 V CA 1.527 64.087 62.300 0.432 0.000 1.122 226 V CB -0.817 31.248 31.823 0.404 0.000 0.721 226 V HN 0.819 nan 8.190 nan 0.000 0.483 227 S N 0.948 116.777 115.700 0.214 0.000 2.474 227 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 227 S C 2.031 176.668 174.600 0.061 0.000 0.997 227 S CA 1.037 59.313 58.200 0.126 0.000 0.949 227 S CB -0.326 62.925 63.200 0.085 0.000 0.766 227 S HN 0.557 nan 8.310 nan 0.000 0.517 228 A N 1.170 123.955 122.820 -0.058 0.000 1.972 228 A HA 0.126 4.446 4.320 -0.000 0.000 0.219 228 A C 1.627 179.042 177.584 -0.281 0.000 1.169 228 A CA 1.006 52.901 52.037 -0.238 0.000 0.635 228 A CB -1.083 17.658 19.000 -0.433 0.000 0.810 228 A HN 0.611 nan 8.150 nan 0.000 0.446 229 F N 0.254 120.264 119.950 0.100 0.000 2.722 229 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 229 F C 2.319 178.219 175.800 0.165 0.000 1.175 229 F CA 0.920 58.993 58.000 0.121 0.000 1.462 229 F CB -0.295 38.732 39.000 0.046 0.000 1.111 229 F HN 0.319 nan 8.300 nan 0.000 0.592 230 Q N -0.026 119.899 119.800 0.208 0.000 2.364 230 Q HA -0.142 4.197 4.340 -0.000 0.000 0.207 230 Q C 1.122 177.197 176.000 0.124 0.000 0.970 230 Q CA 0.905 56.801 55.803 0.155 0.000 0.888 230 Q CB -0.114 28.669 28.738 0.075 0.000 0.951 230 Q HN 0.563 nan 8.270 nan 0.000 0.469 231 Q N -0.339 119.522 119.800 0.102 0.000 2.186 231 Q HA 0.103 4.443 4.340 -0.000 0.000 0.241 231 Q C -0.462 175.598 176.000 0.100 0.000 0.849 231 Q CA -0.144 55.700 55.803 0.069 0.000 1.053 231 Q CB 0.673 29.420 28.738 0.016 0.000 1.146 231 Q HN 0.224 nan 8.270 nan 0.000 0.475 232 H N 1.499 120.625 119.070 0.095 0.000 2.472 232 H HA 0.190 4.746 4.556 -0.000 0.000 0.338 232 H C -1.741 173.655 175.328 0.115 0.000 1.133 232 H CA -1.926 54.197 56.048 0.125 0.000 1.216 232 H CB 1.996 31.912 29.762 0.256 0.000 1.497 232 H HN -0.013 nan 8.280 nan 0.000 0.500 233 P HA -0.003 nan 4.420 nan 0.000 0.229 233 P C 0.259 177.623 177.300 0.107 0.000 1.160 233 P CA 0.622 63.691 63.100 -0.051 0.000 0.777 233 P CB 0.954 32.580 31.700 -0.125 0.000 0.814 234 R N -0.003 120.681 120.500 0.305 0.000 2.818 234 R HA 0.322 4.661 4.340 -0.000 0.000 0.258 234 R C -1.137 175.346 176.300 0.306 0.000 1.797 234 R CA -0.079 56.207 56.100 0.310 0.000 1.532 234 R CB 0.476 30.921 30.300 0.241 0.000 1.413 234 R HN -0.166 nan 8.270 nan 0.000 0.622 235 T N 1.964 116.626 114.554 0.179 0.000 2.823 235 T HA 0.438 4.788 4.350 -0.000 0.000 0.279 235 T C -0.743 173.856 174.700 -0.168 0.000 0.998 235 T CA -0.436 61.599 62.100 -0.108 0.000 0.994 235 T CB 2.037 70.811 68.868 -0.156 0.000 0.960 235 T HN 0.068 nan 8.240 nan 0.000 0.448 236 V N 3.819 123.532 119.914 -0.336 0.000 2.444 236 V HA 0.498 4.618 4.120 -0.000 0.000 0.294 236 V C -1.040 174.768 176.094 -0.477 0.000 1.022 236 V CA -0.884 61.229 62.300 -0.312 0.000 0.850 236 V CB 1.080 32.755 31.823 -0.246 0.000 0.992 236 V HN 0.805 nan 8.190 nan 0.000 0.426 237 F N 3.694 123.464 119.950 -0.300 0.000 2.404 237 F HA 0.581 5.108 4.527 0.000 0.000 0.354 237 F C 0.140 175.736 175.800 -0.340 0.000 1.122 237 F CA -0.664 57.165 58.000 -0.286 0.000 1.080 237 F CB 1.837 40.667 39.000 -0.284 0.000 1.131 237 F HN 0.186 nan 8.300 nan 0.000 0.471 238 V N 3.877 123.702 119.914 -0.148 0.000 2.334 238 V HA 0.483 4.603 4.120 -0.000 0.000 0.281 238 V C -0.368 175.647 176.094 -0.132 0.000 1.016 238 V CA -0.663 61.496 62.300 -0.235 0.000 0.832 238 V CB 0.733 32.445 31.823 -0.185 0.000 0.999 238 V HN 0.955 nan 8.190 nan 0.000 0.439 239 C N 2.643 121.855 119.300 -0.147 0.000 3.213 239 C HA 0.839 5.299 4.460 -0.000 0.000 0.319 239 C C -0.558 174.385 174.990 -0.078 0.000 1.386 239 C CA -0.957 58.013 59.018 -0.079 0.000 1.494 239 C CB 1.919 29.623 27.740 -0.061 0.000 1.905 239 C HN 0.839 nan 8.230 nan 0.000 0.456 240 D N -0.209 120.178 120.400 -0.022 0.000 2.442 240 D HA 0.267 4.907 4.640 -0.000 0.000 0.254 240 D C 0.743 177.037 176.300 -0.009 0.000 1.069 240 D CA -0.483 53.513 54.000 -0.006 0.000 1.017 240 D CB 0.408 41.251 40.800 0.071 0.000 1.172 240 D HN 0.521 nan 8.370 nan 0.000 0.561 241 E N 0.141 120.330 120.200 -0.018 0.000 2.086 241 E HA -0.198 4.152 4.350 -0.000 0.000 0.200 241 E C 1.195 177.805 176.600 0.017 0.000 1.012 241 E CA 1.486 57.879 56.400 -0.012 0.000 0.812 241 E CB -0.220 29.465 29.700 -0.025 0.000 0.743 241 E HN 0.521 nan 8.360 nan 0.000 0.453 242 D N 0.232 120.662 120.400 0.049 0.000 2.221 242 D HA -0.120 4.520 4.640 -0.000 0.000 0.204 242 D C 1.644 177.967 176.300 0.038 0.000 0.982 242 D CA 1.273 55.308 54.000 0.059 0.000 0.857 242 D CB -0.229 40.629 40.800 0.096 0.000 0.934 242 D HN 0.198 nan 8.370 nan 0.000 0.475 243 A N 0.181 123.014 122.820 0.021 0.000 2.168 243 A HA -0.052 4.268 4.320 -0.000 0.000 0.215 243 A C 2.033 179.609 177.584 -0.014 0.000 1.152 243 A CA 1.595 53.629 52.037 -0.005 0.000 0.716 243 A CB -0.466 18.524 19.000 -0.017 0.000 0.794 243 A HN 0.320 nan 8.150 nan 0.000 0.465 244 T N -2.896 111.652 114.554 -0.010 0.000 3.086 244 T HA 0.264 4.614 4.350 -0.000 0.000 0.250 244 T C 1.455 176.155 174.700 -0.000 0.000 1.074 244 T CA 0.160 62.251 62.100 -0.014 0.000 0.988 244 T CB -0.451 68.408 68.868 -0.015 0.000 0.988 244 T HN 0.274 nan 8.240 nan 0.000 0.530 245 L N 0.622 121.850 121.223 0.008 0.000 2.187 245 L HA -0.017 4.322 4.340 -0.000 0.000 0.213 245 L C 2.577 179.443 176.870 -0.007 0.000 1.100 245 L CA 1.182 56.027 54.840 0.008 0.000 0.765 245 L CB -0.374 41.697 42.059 0.020 0.000 0.904 245 L HN 0.286 nan 8.230 nan 0.000 0.437 246 E N -0.208 119.987 120.200 -0.008 0.000 2.479 246 E HA 0.186 4.536 4.350 -0.000 0.000 0.193 246 E C 0.663 177.220 176.600 -0.071 0.000 1.049 246 E CA 0.043 56.402 56.400 -0.069 0.000 0.870 246 E CB 0.321 29.986 29.700 -0.058 0.000 0.944 246 E HN 0.421 nan 8.360 nan 0.000 0.492 247 L N 1.110 122.337 121.223 0.007 0.000 2.456 247 L HA 0.179 4.519 4.340 -0.000 0.000 0.257 247 L C 0.878 177.764 176.870 0.026 0.000 1.162 247 L CA -0.289 54.581 54.840 0.049 0.000 0.808 247 L CB 0.532 42.608 42.059 0.029 0.000 1.136 247 L HN -0.292 nan 8.230 nan 0.000 0.466 248 K N 0.301 120.728 120.400 0.045 0.000 2.237 248 K HA 0.095 4.415 4.320 -0.000 0.000 0.270 248 K C 0.934 177.552 176.600 0.030 0.000 1.015 248 K CA -0.451 55.852 56.287 0.027 0.000 0.949 248 K CB 1.529 34.047 32.500 0.030 0.000 0.976 248 K HN 0.332 nan 8.250 nan 0.000 0.472 249 V N 3.176 123.101 119.914 0.019 0.000 2.324 249 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 249 V C 2.423 178.538 176.094 0.035 0.000 1.060 249 V CA 1.843 64.156 62.300 0.023 0.000 1.042 249 V CB -0.488 31.342 31.823 0.012 0.000 0.650 249 V HN 0.819 nan 8.190 nan 0.000 0.450 250 K N -0.400 120.016 120.400 0.027 0.000 2.074 250 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 250 K C 2.138 178.769 176.600 0.052 0.000 1.048 250 K CA 2.120 58.422 56.287 0.025 0.000 0.926 250 K CB -0.286 32.214 32.500 -0.001 0.000 0.713 250 K HN 0.539 nan 8.250 nan 0.000 0.444 251 T N 0.564 115.161 114.554 0.071 0.000 2.737 251 T HA -0.098 4.252 4.350 -0.000 0.000 0.265 251 T C 1.875 176.728 174.700 0.254 0.000 1.038 251 T CA 1.383 63.574 62.100 0.152 0.000 1.144 251 T CB -0.119 68.838 68.868 0.147 0.000 0.866 251 T HN 0.006 nan 8.240 nan 0.000 0.434 252 V N 1.487 121.501 119.914 0.167 0.000 2.427 252 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 252 V C 2.463 178.634 176.094 0.128 0.000 1.051 252 V CA 1.505 63.899 62.300 0.156 0.000 1.048 252 V CB -0.471 31.398 31.823 0.077 0.000 0.666 252 V HN 0.458 nan 8.190 nan 0.000 0.456 253 K N -0.948 119.504 120.400 0.086 0.000 2.097 253 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 253 K C 2.189 178.806 176.600 0.030 0.000 1.049 253 K CA 1.867 58.182 56.287 0.048 0.000 0.933 253 K CB -0.356 32.164 32.500 0.034 0.000 0.717 253 K HN 0.551 nan 8.250 nan 0.000 0.442 254 Y N 0.561 120.797 120.300 -0.107 0.000 2.145 254 Y HA -0.236 4.314 4.550 -0.001 0.000 0.286 254 Y C 1.773 177.484 175.900 -0.314 0.000 1.145 254 Y CA 1.583 59.526 58.100 -0.260 0.000 1.148 254 Y CB -0.246 37.961 38.460 -0.420 0.000 0.981 254 Y HN -0.087 nan 8.280 nan 0.000 0.507 255 F N 0.265 120.232 119.950 0.028 0.000 2.367 255 F HA -0.010 4.517 4.527 -0.001 0.000 0.298 255 F C 2.205 177.955 175.800 -0.084 0.000 1.094 255 F CA 1.174 59.145 58.000 -0.048 0.000 1.409 255 F CB -0.382 38.654 39.000 0.058 0.000 1.064 255 F HN -0.076 nan 8.300 nan 0.000 0.528 256 K N -0.188 120.256 120.400 0.074 0.000 2.217 256 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 256 K C 2.348 178.917 176.600 -0.052 0.000 1.051 256 K CA 0.941 57.237 56.287 0.015 0.000 0.952 256 K CB -0.608 31.898 32.500 0.011 0.000 0.736 256 K HN 0.332 nan 8.250 nan 0.000 0.453 257 G N 0.722 109.451 108.800 -0.119 0.000 2.471 257 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.219 257 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.219 257 G C 1.208 175.976 174.900 -0.220 0.000 1.125 257 G CA 0.296 45.295 45.100 -0.167 0.000 0.775 257 G HN 0.137 nan 8.290 nan 0.000 0.548 258 L N 0.297 121.362 121.223 -0.264 0.000 2.607 258 L HA 0.238 4.577 4.340 -0.000 0.000 0.228 258 L C 2.339 179.061 176.870 -0.245 0.000 1.123 258 L CA -0.367 54.272 54.840 -0.336 0.000 0.890 258 L CB 0.074 41.856 42.059 -0.462 0.000 1.103 258 L HN 0.084 nan 8.230 nan 0.000 0.468 259 M N -0.216 119.338 119.600 -0.077 0.000 2.159 259 M HA -0.168 4.312 4.480 -0.000 0.000 0.263 259 M C 2.202 178.518 176.300 0.027 0.000 1.063 259 M CA 1.761 57.070 55.300 0.014 0.000 1.110 259 M CB -0.643 31.966 32.600 0.016 0.000 1.374 259 M HN 0.295 nan 8.290 nan 0.000 0.411 260 L N -1.168 120.043 121.223 -0.020 0.000 2.083 260 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 260 L C 2.438 179.310 176.870 0.002 0.000 1.083 260 L CA 0.786 55.627 54.840 0.002 0.000 0.752 260 L CB -0.763 41.284 42.059 -0.020 0.000 0.899 260 L HN 0.071 nan 8.230 nan 0.000 0.433 261 V N -0.466 119.401 119.914 -0.079 0.000 2.295 261 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 261 V C 2.212 178.319 176.094 0.021 0.000 1.049 261 V CA 1.944 64.189 62.300 -0.092 0.000 1.024 261 V CB -0.744 30.930 31.823 -0.249 0.000 0.648 261 V HN 0.496 nan 8.190 nan 0.000 0.447 262 H N -0.432 118.702 119.070 0.107 0.000 2.495 262 H HA -0.032 4.524 4.556 -0.000 0.000 0.287 262 H C 2.039 177.558 175.328 0.318 0.000 1.033 262 H CA 0.804 56.963 56.048 0.185 0.000 1.307 262 H CB 0.092 29.927 29.762 0.122 0.000 1.401 262 H HN 0.341 nan 8.280 nan 0.000 0.555 263 N N 0.907 119.826 118.700 0.364 0.000 2.520 263 N HA -0.090 4.650 4.740 -0.000 0.000 0.185 263 N C 1.091 176.712 175.510 0.185 0.000 1.068 263 N CA 0.737 53.995 53.050 0.346 0.000 0.911 263 N CB 0.078 38.709 38.487 0.240 0.000 0.961 263 N HN 0.442 nan 8.380 nan 0.000 0.446 264 K N 0.324 120.824 120.400 0.167 0.000 2.442 264 K HA 0.055 4.375 4.320 -0.000 0.000 0.198 264 K C 1.558 178.234 176.600 0.127 0.000 1.042 264 K CA 0.343 56.697 56.287 0.112 0.000 0.958 264 K CB 0.113 32.677 32.500 0.106 0.000 0.766 264 K HN 0.196 nan 8.250 nan 0.000 0.474 265 L N 0.288 121.616 121.223 0.174 0.000 2.313 265 L HA -0.060 4.280 4.340 -0.000 0.000 0.214 265 L C 1.762 178.657 176.870 0.041 0.000 1.119 265 L CA 0.606 55.557 54.840 0.185 0.000 0.809 265 L CB 0.065 42.270 42.059 0.243 0.000 0.933 265 L HN 0.058 nan 8.230 nan 0.000 0.449 266 V N -6.043 113.801 119.914 -0.117 0.000 3.432 266 V HA 0.338 4.458 4.120 -0.000 0.000 0.298 266 V C -0.404 175.585 176.094 -0.175 0.000 1.464 266 V CA -0.352 61.799 62.300 -0.250 0.000 1.046 266 V CB 0.564 32.029 31.823 -0.597 0.000 0.887 266 V HN 0.112 nan 8.190 nan 0.000 0.441 267 D N 2.391 122.730 120.400 -0.102 0.000 2.686 267 D HA 0.477 5.117 4.640 -0.000 0.000 0.249 267 D C -2.812 173.428 176.300 -0.100 0.000 1.260 267 D CA -1.450 52.483 54.000 -0.111 0.000 0.910 267 D CB 2.968 43.737 40.800 -0.052 0.000 1.323 267 D HN 0.236 nan 8.370 nan 0.000 0.561 268 P HA 0.180 nan 4.420 nan 0.000 0.272 268 P C -0.619 176.384 177.300 -0.496 0.000 1.230 268 P CA -0.696 62.198 63.100 -0.344 0.000 0.788 268 P CB 0.994 32.440 31.700 -0.424 0.000 0.949 269 L N 2.843 123.804 121.223 -0.437 0.000 2.275 269 L HA 0.357 4.697 4.340 -0.000 0.000 0.288 269 L C -0.586 176.013 176.870 -0.452 0.000 1.046 269 L CA -0.800 53.809 54.840 -0.384 0.000 0.805 269 L CB 0.004 41.891 42.059 -0.287 0.000 1.193 269 L HN 0.215 nan 8.230 nan 0.000 0.426 270 Y N 2.651 122.862 120.300 -0.148 0.000 2.334 270 Y HA 0.630 5.180 4.550 -0.000 0.000 0.325 270 Y C 0.762 176.569 175.900 -0.155 0.000 1.308 270 Y CA 0.039 58.061 58.100 -0.130 0.000 1.389 270 Y CB 1.570 39.965 38.460 -0.110 0.000 1.328 270 Y HN 0.655 nan 8.280 nan 0.000 0.532 271 S N 0.343 116.079 115.700 0.060 0.000 2.564 271 S HA 0.366 4.836 4.470 -0.000 0.000 0.274 271 S C 0.385 174.978 174.600 -0.012 0.000 1.124 271 S CA -0.817 57.369 58.200 -0.024 0.000 0.869 271 S CB 0.611 63.781 63.200 -0.051 0.000 1.105 271 S HN 0.676 nan 8.310 nan 0.000 0.472 272 I N 0.290 120.838 120.570 -0.036 0.000 2.928 272 I HA 0.247 4.417 4.170 -0.000 0.000 0.266 272 I C 0.543 176.646 176.117 -0.024 0.000 1.234 272 I CA 0.190 61.470 61.300 -0.034 0.000 1.483 272 I CB -0.336 37.642 38.000 -0.037 0.000 1.097 272 I HN 0.361 nan 8.210 nan 0.000 0.455 273 K N 3.871 124.257 120.400 -0.023 0.000 2.484 273 K HA 0.018 4.338 4.320 -0.000 0.000 0.280 273 K C 0.496 177.087 176.600 -0.015 0.000 1.013 273 K CA -0.013 56.262 56.287 -0.020 0.000 1.029 273 K CB 0.476 32.962 32.500 -0.024 0.000 0.902 273 K HN 0.359 nan 8.250 nan 0.000 0.481 274 E N 0.000 120.192 120.200 -0.014 0.000 2.725 274 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 274 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 274 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 274 E HN 0.000 nan 8.360 nan 0.000 0.440