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 1ckj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELRXXXVGN RYRLGRKIGS GSFGDIYLGT DIAAGEEVAI KLECVKTKHP DATA SEQUENCE QLHIESKIYK MMQGGVGIPT IRWCGAEGDY NVMVMELLGP SLEDLFNFCS DATA SEQUENCE RKFSLKTVLL LADQMISRIE YIHSKNFIHR DVKPDNFLMG XXLGKKGNLV DATA SEQUENCE YIIDFGLAKK YRDARTHQHI PYRENKNLTG TARYASINTH LGIEQSRRDD DATA SEQUENCE LESLGYVLMY FNLGSLPWQG LKAATKRQKY ERISEKKMST PIEVLCKGYP DATA SEQUENCE SEFATYLNFC RSLRFDDKPD YSYLRQLFRN LFHRQGFSYD YVFDWNML 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 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 E N 1.346 121.544 120.200 -0.003 0.000 2.344 2 E HA 0.334 4.684 4.350 -0.000 0.000 0.270 2 E C -1.229 175.369 176.600 -0.004 0.000 1.021 2 E CA -0.639 55.758 56.400 -0.004 0.000 0.887 2 E CB 1.028 30.723 29.700 -0.008 0.000 0.997 2 E HN 0.561 nan 8.360 nan 0.000 0.429 3 L N 5.587 126.809 121.223 -0.002 0.000 2.530 3 L HA 0.140 4.480 4.340 -0.000 0.000 0.273 3 L C -0.066 176.799 176.870 -0.008 0.000 1.141 3 L CA 1.019 55.856 54.840 -0.004 0.000 0.905 3 L CB -0.069 41.986 42.059 -0.008 0.000 1.202 3 L HN 0.589 nan 8.230 nan 0.000 0.473 9 G N 3.828 112.681 108.800 0.088 0.000 2.180 9 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.263 9 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.263 9 G C 0.466 175.276 174.900 -0.151 0.000 0.989 9 G CA 1.176 46.291 45.100 0.026 0.000 0.692 9 G HN 1.501 nan 8.290 nan 0.000 0.526 10 N N -2.579 116.052 118.700 -0.116 0.000 2.753 10 N HA -0.247 4.493 4.740 -0.000 0.000 0.251 10 N C 1.460 176.809 175.510 -0.269 0.000 1.097 10 N CA 1.583 54.547 53.050 -0.144 0.000 0.786 10 N CB -0.504 37.928 38.487 -0.092 0.000 1.137 10 N HN 0.722 nan 8.380 nan 0.000 0.566 11 R N -1.638 118.606 120.500 -0.427 0.000 2.350 11 R HA 0.211 4.551 4.340 -0.000 0.000 0.199 11 R C -0.534 175.279 176.300 -0.811 0.000 0.876 11 R CA 0.479 56.148 56.100 -0.717 0.000 1.062 11 R CB 0.463 30.080 30.300 -1.139 0.000 1.263 11 R HN 0.138 nan 8.270 nan 0.000 0.641 12 Y N 1.725 121.879 120.300 -0.244 0.000 2.409 12 Y HA 0.382 4.932 4.550 -0.000 0.000 0.343 12 Y C -0.172 175.663 175.900 -0.109 0.000 0.973 12 Y CA -1.461 56.545 58.100 -0.158 0.000 1.064 12 Y CB 1.122 39.496 38.460 -0.143 0.000 1.207 12 Y HN -0.098 nan 8.280 nan 0.000 0.452 13 R N 2.306 122.837 120.500 0.053 0.000 2.349 13 R HA 0.615 4.955 4.340 -0.000 0.000 0.299 13 R C -1.278 175.047 176.300 0.041 0.000 1.027 13 R CA -0.768 55.346 56.100 0.023 0.000 0.958 13 R CB 0.987 31.287 30.300 0.001 0.000 1.047 13 R HN 0.657 nan 8.270 nan 0.000 0.468 14 L N 2.303 123.535 121.223 0.015 0.000 2.418 14 L HA 0.531 4.871 4.340 -0.000 0.000 0.265 14 L C 0.208 177.100 176.870 0.037 0.000 1.143 14 L CA 0.567 55.409 54.840 0.003 0.000 0.809 14 L CB 1.570 43.582 42.059 -0.079 0.000 1.124 14 L HN 0.961 nan 8.230 nan 0.000 0.456 15 G N 2.902 111.752 108.800 0.083 0.000 3.247 15 G HA2 0.356 4.316 3.960 -0.000 0.000 0.199 15 G HA3 0.356 4.316 3.960 -0.000 0.000 0.199 15 G C -0.977 174.010 174.900 0.144 0.000 1.172 15 G CA -0.926 44.226 45.100 0.086 0.000 0.844 15 G HN 0.610 nan 8.290 nan 0.000 0.619 16 R N 0.916 121.462 120.500 0.076 0.000 2.537 16 R HA 0.171 4.511 4.340 -0.000 0.000 0.280 16 R C 0.303 176.581 176.300 -0.036 0.000 1.058 16 R CA -0.221 55.901 56.100 0.038 0.000 1.057 16 R CB 0.445 30.744 30.300 -0.003 0.000 0.973 16 R HN 0.371 nan 8.270 nan 0.000 0.438 17 K N 6.630 126.927 120.400 -0.173 0.000 2.363 17 K HA 0.016 4.336 4.320 -0.000 0.000 0.289 17 K C 0.450 176.860 176.600 -0.318 0.000 1.063 17 K CA 0.002 55.944 56.287 -0.575 0.000 0.967 17 K CB 0.135 32.187 32.500 -0.747 0.000 0.987 17 K HN 0.660 nan 8.250 nan 0.000 0.473 18 I N 1.765 122.176 120.570 -0.266 0.000 3.764 18 I HA 0.370 4.540 4.170 -0.000 0.000 0.336 18 I C 0.294 176.314 176.117 -0.162 0.000 1.465 18 I CA -0.356 60.845 61.300 -0.164 0.000 1.221 18 I CB -0.174 37.758 38.000 -0.113 0.000 1.348 18 I HN 0.779 nan 8.210 nan 0.000 0.432 19 G N 0.952 109.634 108.800 -0.196 0.000 2.353 19 G HA2 0.001 3.961 3.960 -0.000 0.000 0.615 19 G HA3 0.001 3.961 3.960 -0.000 0.000 0.615 19 G C -1.070 173.727 174.900 -0.172 0.000 1.280 19 G CA -0.599 44.411 45.100 -0.151 0.000 1.000 19 G HN 0.315 nan 8.290 nan 0.000 0.516 20 S N -0.407 115.221 115.700 -0.120 0.000 2.594 20 S HA 0.767 5.237 4.470 -0.000 0.000 0.296 20 S C 0.647 175.182 174.600 -0.107 0.000 1.124 20 S CA 0.076 58.210 58.200 -0.110 0.000 1.011 20 S CB 1.532 64.691 63.200 -0.068 0.000 1.016 20 S HN 1.605 nan 8.310 nan 0.000 0.485 21 G N 1.105 109.812 108.800 -0.154 0.000 2.563 21 G HA2 0.374 4.334 3.960 -0.000 0.000 0.283 21 G HA3 0.374 4.334 3.960 -0.000 0.000 0.283 21 G C 0.936 175.732 174.900 -0.173 0.000 1.309 21 G CA -0.548 44.438 45.100 -0.191 0.000 1.022 21 G HN 0.621 nan 8.290 nan 0.000 0.501 22 S N -0.760 114.847 115.700 -0.155 0.000 2.407 22 S HA -0.186 4.284 4.470 -0.000 0.000 0.235 22 S C 0.932 175.620 174.600 0.146 0.000 1.036 22 S CA 2.202 60.417 58.200 0.025 0.000 1.013 22 S CB -0.395 62.908 63.200 0.171 0.000 0.820 22 S HN 0.795 nan 8.310 nan 0.000 0.476 23 F N -2.057 117.915 119.950 0.037 0.000 2.656 23 F HA 0.699 5.226 4.527 0.000 0.000 0.363 23 F C 0.087 175.930 175.800 0.071 0.000 1.313 23 F CA -0.622 57.413 58.000 0.057 0.000 1.089 23 F CB 0.125 39.164 39.000 0.065 0.000 1.247 23 F HN 0.059 nan 8.300 nan 0.000 0.509 24 G N -0.538 108.147 108.800 -0.192 0.000 2.548 24 G HA2 0.437 4.397 3.960 -0.000 0.000 0.301 24 G HA3 0.437 4.397 3.960 -0.000 0.000 0.301 24 G C -2.354 172.485 174.900 -0.102 0.000 1.349 24 G CA -0.796 44.239 45.100 -0.108 0.000 0.792 24 G HN 0.018 nan 8.290 nan 0.000 0.481 25 D N 0.266 120.639 120.400 -0.044 0.000 2.350 25 D HA 0.451 5.091 4.640 -0.000 0.000 0.245 25 D C -0.316 175.938 176.300 -0.075 0.000 1.036 25 D CA -0.292 53.658 54.000 -0.083 0.000 0.848 25 D CB 2.398 43.168 40.800 -0.050 0.000 1.307 25 D HN 0.129 nan 8.370 nan 0.000 0.469 26 I N 2.043 122.501 120.570 -0.186 0.000 2.331 26 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 26 I C -0.377 175.600 176.117 -0.234 0.000 0.998 26 I CA -0.505 60.715 61.300 -0.133 0.000 1.267 26 I CB -0.256 37.661 38.000 -0.137 0.000 1.386 26 I HN 0.222 nan 8.210 nan 0.000 0.476 27 Y N 4.536 124.771 120.300 -0.109 0.000 2.468 27 Y HA 0.401 4.951 4.550 -0.000 0.000 0.342 27 Y C 0.223 176.073 175.900 -0.084 0.000 1.021 27 Y CA -0.934 57.112 58.100 -0.090 0.000 1.079 27 Y CB 1.730 40.132 38.460 -0.096 0.000 1.226 27 Y HN 0.326 nan 8.280 nan 0.000 0.460 28 L N 2.266 123.532 121.223 0.071 0.000 2.426 28 L HA 0.539 4.879 4.340 -0.000 0.000 0.271 28 L C 0.302 177.198 176.870 0.043 0.000 1.169 28 L CA 0.604 55.458 54.840 0.024 0.000 0.836 28 L CB 0.389 42.453 42.059 0.009 0.000 1.112 28 L HN 0.877 nan 8.230 nan 0.000 0.465 29 G N 2.200 111.009 108.800 0.014 0.000 2.672 29 G HA2 0.606 4.566 3.960 -0.000 0.000 0.292 29 G HA3 0.606 4.566 3.960 -0.000 0.000 0.292 29 G C -1.445 173.487 174.900 0.052 0.000 1.375 29 G CA -0.267 44.852 45.100 0.031 0.000 0.890 29 G HN 0.499 nan 8.290 nan 0.000 0.476 30 T N 1.001 115.613 114.554 0.097 0.000 2.881 30 T HA 0.296 4.646 4.350 -0.000 0.000 0.291 30 T C -1.119 173.653 174.700 0.121 0.000 0.990 30 T CA -0.501 61.649 62.100 0.083 0.000 0.976 30 T CB 1.642 70.527 68.868 0.028 0.000 0.970 30 T HN 0.533 nan 8.240 nan 0.000 0.438 31 D N 3.414 123.893 120.400 0.132 0.000 2.348 31 D HA 0.022 4.662 4.640 -0.000 0.000 0.259 31 D C 1.568 177.800 176.300 -0.113 0.000 1.296 31 D CA -0.670 53.313 54.000 -0.029 0.000 0.931 31 D CB 0.415 41.233 40.800 0.029 0.000 1.067 31 D HN 0.549 nan 8.370 nan 0.000 0.503 32 I N 3.424 123.885 120.570 -0.182 0.000 2.151 32 I HA -0.225 3.945 4.170 -0.000 0.000 0.243 32 I C 2.006 178.051 176.117 -0.121 0.000 1.080 32 I CA 1.714 62.934 61.300 -0.133 0.000 1.339 32 I CB -0.699 37.214 38.000 -0.145 0.000 1.039 32 I HN 0.274 nan 8.210 nan 0.000 0.409 33 A N 1.125 123.849 122.820 -0.160 0.000 1.841 33 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 33 A C 2.459 179.993 177.584 -0.083 0.000 1.199 33 A CA 2.412 54.376 52.037 -0.122 0.000 0.621 33 A CB -1.477 17.435 19.000 -0.146 0.000 0.835 33 A HN 0.665 nan 8.150 nan 0.000 0.445 34 A N -2.123 120.650 122.820 -0.078 0.000 2.238 34 A HA 0.401 4.721 4.320 -0.000 0.000 0.208 34 A C 2.003 179.568 177.584 -0.032 0.000 1.177 34 A CA 1.238 53.248 52.037 -0.045 0.000 0.804 34 A CB -1.059 17.923 19.000 -0.031 0.000 0.823 34 A HN 1.994 nan 8.150 nan 0.000 0.482 35 G N 0.338 109.116 108.800 -0.038 0.000 2.238 35 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.270 35 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.270 35 G C 0.188 175.082 174.900 -0.010 0.000 0.977 35 G CA 0.784 45.870 45.100 -0.024 0.000 0.639 35 G HN 1.039 nan 8.290 nan 0.000 0.544 36 E N 1.222 121.420 120.200 -0.003 0.000 2.398 36 E HA 0.411 4.761 4.350 -0.000 0.000 0.263 36 E C 0.464 177.074 176.600 0.016 0.000 1.046 36 E CA -0.179 56.224 56.400 0.005 0.000 0.908 36 E CB 0.598 30.303 29.700 0.009 0.000 0.963 36 E HN 0.507 nan 8.360 nan 0.000 0.431 37 E N 2.944 123.144 120.200 0.000 0.000 2.289 37 E HA 0.232 4.582 4.350 -0.000 0.000 0.278 37 E C -0.090 176.501 176.600 -0.015 0.000 1.032 37 E CA -0.725 55.672 56.400 -0.005 0.000 0.854 37 E CB 1.361 31.048 29.700 -0.022 0.000 1.046 37 E HN 0.465 nan 8.360 nan 0.000 0.409 38 V N -0.957 118.948 119.914 -0.015 0.000 3.164 38 V HA 0.939 5.059 4.120 -0.000 0.000 0.313 38 V C -0.538 175.506 176.094 -0.083 0.000 1.188 38 V CA -0.894 61.372 62.300 -0.057 0.000 1.058 38 V CB 1.460 33.239 31.823 -0.073 0.000 1.110 38 V HN 0.891 nan 8.190 nan 0.000 0.453 39 A N 1.457 124.207 122.820 -0.117 0.000 2.318 39 A HA 0.886 5.206 4.320 -0.000 0.000 0.317 39 A C -0.703 176.805 177.584 -0.128 0.000 1.159 39 A CA -0.650 51.323 52.037 -0.108 0.000 0.799 39 A CB 0.676 19.607 19.000 -0.116 0.000 1.194 39 A HN 0.843 nan 8.150 nan 0.000 0.479 40 I N 1.922 122.442 120.570 -0.083 0.000 2.378 40 I HA 0.374 4.544 4.170 -0.000 0.000 0.291 40 I C 0.075 176.176 176.117 -0.027 0.000 0.992 40 I CA -0.491 60.759 61.300 -0.083 0.000 1.154 40 I CB 1.918 39.870 38.000 -0.081 0.000 1.315 40 I HN 0.661 nan 8.210 nan 0.000 0.448 41 K N 5.981 126.348 120.400 -0.054 0.000 2.206 41 K HA 0.643 4.963 4.320 -0.000 0.000 0.264 41 K C -1.579 174.993 176.600 -0.047 0.000 0.967 41 K CA -0.618 55.639 56.287 -0.050 0.000 0.844 41 K CB 1.240 33.691 32.500 -0.082 0.000 1.099 41 K HN 0.337 nan 8.250 nan 0.000 0.441 42 L N 2.956 124.141 121.223 -0.065 0.000 2.365 42 L HA 0.456 4.796 4.340 -0.000 0.000 0.273 42 L C -0.730 176.147 176.870 0.011 0.000 1.000 42 L CA -0.303 54.452 54.840 -0.143 0.000 0.819 42 L CB 1.731 43.455 42.059 -0.558 0.000 1.284 42 L HN 0.724 nan 8.230 nan 0.000 0.418 43 E N 1.806 122.119 120.200 0.189 0.000 2.256 43 E HA 0.277 4.627 4.350 -0.000 0.000 0.268 43 E C -1.375 175.508 176.600 0.471 0.000 0.877 43 E CA -0.601 55.993 56.400 0.324 0.000 0.757 43 E CB 1.954 31.850 29.700 0.326 0.000 1.183 43 E HN 0.682 nan 8.360 nan 0.000 0.418 44 C N 4.659 124.210 119.300 0.419 0.000 2.632 44 C HA 0.063 4.523 4.460 -0.000 0.000 0.415 44 C C 2.136 177.172 174.990 0.077 0.000 1.332 44 C CA -0.191 58.921 59.018 0.156 0.000 1.874 44 C CB -0.014 27.738 27.740 0.019 0.000 2.596 44 C HN 0.824 nan 8.230 nan 0.000 0.590 45 V N 5.329 125.244 119.914 0.001 0.000 2.453 45 V HA -0.130 3.990 4.120 -0.000 0.000 0.252 45 V C 1.588 177.668 176.094 -0.023 0.000 1.068 45 V CA 1.927 64.223 62.300 -0.007 0.000 1.070 45 V CB -0.341 31.462 31.823 -0.034 0.000 0.664 45 V HN 0.928 nan 8.190 nan 0.000 0.461 46 K N 1.497 121.874 120.400 -0.038 0.000 3.001 46 K HA 0.237 4.557 4.320 -0.000 0.000 0.257 46 K C -0.071 176.520 176.600 -0.016 0.000 1.290 46 K CA -0.006 56.259 56.287 -0.036 0.000 1.252 46 K CB 0.228 32.698 32.500 -0.049 0.000 1.656 46 K HN 0.392 nan 8.250 nan 0.000 0.351 47 T N 0.115 114.669 114.554 -0.001 0.000 2.895 47 T HA 0.166 4.516 4.350 -0.000 0.000 0.283 47 T C 0.874 175.541 174.700 -0.056 0.000 1.014 47 T CA -0.736 61.372 62.100 0.014 0.000 1.037 47 T CB 1.759 70.676 68.868 0.083 0.000 1.006 47 T HN 0.186 nan 8.240 nan 0.000 0.468 48 K N 0.375 120.698 120.400 -0.128 0.000 2.365 48 K HA 0.028 4.348 4.320 -0.000 0.000 0.197 48 K C 0.130 176.393 176.600 -0.563 0.000 1.042 48 K CA 0.702 56.787 56.287 -0.337 0.000 0.987 48 K CB 0.259 32.509 32.500 -0.416 0.000 0.779 48 K HN 0.518 nan 8.250 nan 0.000 0.484 49 H N 0.134 119.213 119.070 0.015 0.000 2.429 49 H HA 0.238 4.794 4.556 -0.000 0.000 0.231 49 H C -2.645 172.671 175.328 -0.020 0.000 1.416 49 H CA -2.387 53.659 56.048 -0.004 0.000 1.443 49 H CB 0.863 30.617 29.762 -0.015 0.000 1.591 49 H HN -0.016 nan 8.280 nan 0.000 0.507 50 P HA 0.082 nan 4.420 nan 0.000 0.264 50 P C 0.700 178.058 177.300 0.096 0.000 1.229 50 P CA 0.403 63.569 63.100 0.110 0.000 0.780 50 P CB 0.962 32.706 31.700 0.074 0.000 0.808 51 Q N 1.791 121.470 119.800 -0.203 0.000 2.391 51 Q HA 0.045 4.385 4.340 -0.000 0.000 0.243 51 Q C 1.573 177.398 176.000 -0.291 0.000 0.874 51 Q CA -0.095 55.367 55.803 -0.568 0.000 0.950 51 Q CB -0.227 27.569 28.738 -1.571 0.000 1.103 51 Q HN 0.280 nan 8.270 nan 0.000 0.544 52 L N 2.362 123.668 121.223 0.139 0.000 2.021 52 L HA -0.274 4.066 4.340 -0.000 0.000 0.215 52 L C 2.605 179.615 176.870 0.234 0.000 1.074 52 L CA 2.167 57.252 54.840 0.407 0.000 0.760 52 L CB -0.545 41.760 42.059 0.410 0.000 0.889 52 L HN 0.435 nan 8.230 nan 0.000 0.433 53 H N -1.646 117.462 119.070 0.062 0.000 2.456 53 H HA -0.110 4.446 4.556 -0.000 0.000 0.296 53 H C 2.088 177.430 175.328 0.023 0.000 1.079 53 H CA 1.589 57.655 56.048 0.030 0.000 1.322 53 H CB -0.497 29.269 29.762 0.006 0.000 1.388 53 H HN 0.330 nan 8.280 nan 0.000 0.538 54 I N 1.497 121.773 120.570 -0.490 0.000 2.277 54 I HA -0.133 4.037 4.170 -0.000 0.000 0.243 54 I C 2.682 178.717 176.117 -0.136 0.000 1.094 54 I CA 0.950 62.022 61.300 -0.379 0.000 1.393 54 I CB -0.984 36.760 38.000 -0.426 0.000 1.078 54 I HN 0.298 nan 8.210 nan 0.000 0.417 55 E N 1.252 121.440 120.200 -0.019 0.000 2.077 55 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 55 E C 2.306 179.003 176.600 0.161 0.000 0.989 55 E CA 1.962 58.424 56.400 0.103 0.000 0.800 55 E CB 0.159 30.074 29.700 0.358 0.000 0.746 55 E HN 0.507 nan 8.360 nan 0.000 0.452 56 S N 0.711 116.521 115.700 0.184 0.000 2.382 56 S HA -0.220 4.250 4.470 -0.000 0.000 0.228 56 S C 1.985 176.649 174.600 0.107 0.000 1.027 56 S CA 1.384 59.697 58.200 0.187 0.000 0.991 56 S CB -0.301 62.964 63.200 0.108 0.000 0.823 56 S HN 0.204 nan 8.310 nan 0.000 0.469 57 K N 1.287 121.703 120.400 0.027 0.000 2.057 57 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 57 K C 2.140 178.690 176.600 -0.084 0.000 1.049 57 K CA 1.589 57.867 56.287 -0.016 0.000 0.931 57 K CB -0.372 32.110 32.500 -0.030 0.000 0.714 57 K HN 0.495 nan 8.250 nan 0.000 0.440 58 I N 0.278 120.725 120.570 -0.206 0.000 2.179 58 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 58 I C 2.071 177.889 176.117 -0.498 0.000 1.088 58 I CA 1.291 62.286 61.300 -0.508 0.000 1.357 58 I CB -0.449 37.050 38.000 -0.834 0.000 1.051 58 I HN 0.154 nan 8.210 nan 0.000 0.409 59 Y N 1.495 121.617 120.300 -0.297 0.000 2.193 59 Y HA -0.265 4.285 4.550 -0.000 0.000 0.285 59 Y C 2.540 178.375 175.900 -0.109 0.000 1.166 59 Y CA 1.559 59.556 58.100 -0.173 0.000 1.181 59 Y CB -0.452 38.015 38.460 0.012 0.000 0.976 59 Y HN 0.087 nan 8.280 nan 0.000 0.520 60 K N -0.620 119.826 120.400 0.077 0.000 2.057 60 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 60 K C 2.039 178.649 176.600 0.016 0.000 1.050 60 K CA 1.677 57.995 56.287 0.051 0.000 0.935 60 K CB -0.264 32.260 32.500 0.040 0.000 0.715 60 K HN 0.342 nan 8.250 nan 0.000 0.439 61 M N 0.141 119.717 119.600 -0.041 0.000 2.117 61 M HA -0.110 4.370 4.480 -0.000 0.000 0.262 61 M C 1.938 178.231 176.300 -0.013 0.000 1.065 61 M CA 1.263 56.544 55.300 -0.031 0.000 1.114 61 M CB -0.224 32.343 32.600 -0.054 0.000 1.361 61 M HN 0.095 nan 8.290 nan 0.000 0.408 62 M N -0.055 119.510 119.600 -0.059 0.000 2.557 62 M HA 0.004 4.484 4.480 -0.000 0.000 0.259 62 M C 0.510 176.928 176.300 0.196 0.000 1.086 62 M CA 0.726 56.075 55.300 0.082 0.000 1.096 62 M CB -1.031 31.540 32.600 -0.048 0.000 1.424 62 M HN 0.195 nan 8.290 nan 0.000 0.488 63 Q N 0.706 120.579 119.800 0.122 0.000 2.304 63 Q HA 0.194 4.534 4.340 -0.000 0.000 0.301 63 Q C 1.371 177.438 176.000 0.110 0.000 1.063 63 Q CA 1.352 57.223 55.803 0.114 0.000 0.947 63 Q CB 0.057 28.847 28.738 0.087 0.000 1.201 63 Q HN 0.689 nan 8.270 nan 0.000 0.389 64 G N 1.563 110.404 108.800 0.069 0.000 2.254 64 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.225 64 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.225 64 G C 0.549 175.431 174.900 -0.030 0.000 1.003 64 G CA -0.134 44.990 45.100 0.041 0.000 0.622 64 G HN 0.907 nan 8.290 nan 0.000 0.507 65 G N -0.137 108.599 108.800 -0.106 0.000 2.594 65 G HA2 0.534 4.494 3.960 -0.000 0.000 0.243 65 G HA3 0.534 4.494 3.960 -0.000 0.000 0.243 65 G C 0.386 175.028 174.900 -0.431 0.000 1.229 65 G CA 0.371 45.128 45.100 -0.571 0.000 0.843 65 G HN 0.992 nan 8.290 nan 0.000 0.578 66 V N 1.419 121.058 119.914 -0.459 0.000 2.572 66 V HA 0.460 4.580 4.120 -0.000 0.000 0.291 66 V C 1.461 177.320 176.094 -0.391 0.000 1.039 66 V CA 1.319 63.425 62.300 -0.324 0.000 1.055 66 V CB 0.590 32.272 31.823 -0.234 0.000 0.969 66 V HN 1.765 nan 8.190 nan 0.000 0.482 67 G N 4.863 113.355 108.800 -0.514 0.000 2.147 67 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.244 67 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.244 67 G C -0.152 174.520 174.900 -0.380 0.000 1.005 67 G CA -0.211 44.389 45.100 -0.834 0.000 0.713 67 G HN 0.464 nan 8.290 nan 0.000 0.515 68 I N 1.741 122.258 120.570 -0.088 0.000 2.354 68 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 68 I C -1.623 174.721 176.117 0.378 0.000 0.989 68 I CA -2.992 58.444 61.300 0.227 0.000 1.188 68 I CB 1.183 39.283 38.000 0.166 0.000 1.342 68 I HN -0.069 nan 8.210 nan 0.000 0.457 69 P HA 0.133 nan 4.420 nan 0.000 0.272 69 P C -0.414 176.954 177.300 0.113 0.000 1.223 69 P CA -0.137 63.099 63.100 0.227 0.000 0.784 69 P CB 0.581 32.332 31.700 0.085 0.000 0.923 70 T N 2.935 117.508 114.554 0.031 0.000 2.799 70 T HA 0.336 4.686 4.350 -0.000 0.000 0.286 70 T C 0.467 175.126 174.700 -0.068 0.000 0.973 70 T CA -0.390 61.716 62.100 0.009 0.000 1.035 70 T CB 0.245 69.131 68.868 0.029 0.000 0.932 70 T HN 0.172 nan 8.240 nan 0.000 0.469 71 I N 3.939 124.471 120.570 -0.064 0.000 2.395 71 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 71 I C 1.391 177.513 176.117 0.008 0.000 1.023 71 I CA -0.308 60.943 61.300 -0.082 0.000 1.350 71 I CB 1.161 39.126 38.000 -0.058 0.000 1.409 71 I HN 0.594 nan 8.210 nan 0.000 0.507 72 R N 3.633 124.156 120.500 0.037 0.000 2.103 72 R HA 0.099 4.439 4.340 -0.000 0.000 0.212 72 R C -0.312 176.157 176.300 0.281 0.000 1.107 72 R CA 0.631 56.812 56.100 0.136 0.000 1.025 72 R CB 0.307 30.691 30.300 0.139 0.000 0.929 72 R HN 0.712 nan 8.270 nan 0.000 0.456 73 W N -0.872 120.435 121.300 0.010 0.000 3.213 73 W HA 0.380 5.040 4.660 -0.000 0.000 0.318 73 W C -1.772 174.757 176.519 0.016 0.000 1.248 73 W CA -0.563 56.817 57.345 0.057 0.000 1.187 73 W CB 1.325 30.899 29.460 0.191 0.000 1.403 73 W HN -0.138 nan 8.180 nan 0.000 0.556 74 C N 3.674 122.614 119.300 -0.600 0.000 2.431 74 C HA 0.992 5.452 4.460 -0.000 0.000 0.321 74 C C 0.321 174.509 174.990 -1.337 0.000 1.202 74 C CA -0.175 58.447 59.018 -0.659 0.000 1.398 74 C CB 0.760 28.304 27.740 -0.325 0.000 2.047 74 C HN 0.840 nan 8.230 nan 0.000 0.465 75 G N 1.066 109.153 108.800 -1.190 0.000 2.692 75 G HA2 0.777 4.737 3.960 -0.000 0.000 0.291 75 G HA3 0.777 4.737 3.960 -0.000 0.000 0.291 75 G C -1.640 173.074 174.900 -0.310 0.000 1.423 75 G CA -0.343 44.152 45.100 -1.009 0.000 0.843 75 G HN 1.116 nan 8.290 nan 0.000 0.486 76 A N 0.856 123.604 122.820 -0.120 0.000 2.267 76 A HA 0.755 5.075 4.320 -0.000 0.000 0.315 76 A C 0.037 177.667 177.584 0.077 0.000 1.297 76 A CA -0.512 51.522 52.037 -0.006 0.000 0.865 76 A CB 0.856 19.843 19.000 -0.022 0.000 1.165 76 A HN 0.457 nan 8.150 nan 0.000 0.513 77 E N 1.372 121.645 120.200 0.123 0.000 2.561 77 E HA 0.359 4.709 4.350 -0.000 0.000 0.254 77 E C 1.628 178.278 176.600 0.082 0.000 1.213 77 E CA 0.302 56.786 56.400 0.140 0.000 0.995 77 E CB 0.657 30.471 29.700 0.190 0.000 1.233 77 E HN 0.592 nan 8.360 nan 0.000 0.556 78 G N 0.267 109.105 108.800 0.063 0.000 2.491 78 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 78 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 78 G C 1.022 175.903 174.900 -0.031 0.000 1.180 78 G CA 1.345 46.454 45.100 0.016 0.000 0.774 78 G HN 0.442 nan 8.290 nan 0.000 0.562 79 D N -2.519 117.834 120.400 -0.079 0.000 2.449 79 D HA 0.233 4.873 4.640 -0.000 0.000 0.210 79 D C -0.373 175.711 176.300 -0.360 0.000 1.094 79 D CA -0.284 53.568 54.000 -0.247 0.000 0.846 79 D CB 0.500 41.074 40.800 -0.377 0.000 1.003 79 D HN 0.264 nan 8.370 nan 0.000 0.504 80 Y N -0.197 120.114 120.300 0.018 0.000 2.633 80 Y HA 0.483 5.033 4.550 0.000 0.000 0.339 80 Y C 0.103 176.018 175.900 0.026 0.000 1.045 80 Y CA -1.224 56.891 58.100 0.025 0.000 1.098 80 Y CB 1.176 39.648 38.460 0.020 0.000 1.296 80 Y HN -0.327 nan 8.280 nan 0.000 0.494 81 N N 0.430 119.283 118.700 0.255 0.000 2.372 81 N HA 0.570 5.310 4.740 -0.000 0.000 0.291 81 N C -1.540 174.040 175.510 0.116 0.000 1.024 81 N CA -0.362 52.766 53.050 0.129 0.000 0.873 81 N CB 2.166 40.721 38.487 0.113 0.000 1.206 81 N HN 0.270 nan 8.380 nan 0.000 0.486 82 V N 2.013 121.956 119.914 0.048 0.000 2.555 82 V HA 0.531 4.651 4.120 -0.000 0.000 0.302 82 V C 0.002 176.093 176.094 -0.005 0.000 1.038 82 V CA -0.762 61.568 62.300 0.049 0.000 0.887 82 V CB 2.045 33.978 31.823 0.185 0.000 0.991 82 V HN 0.608 nan 8.190 nan 0.000 0.434 83 M N 4.916 124.520 119.600 0.007 0.000 2.067 83 M HA 0.580 5.060 4.480 -0.000 0.000 0.286 83 M C -1.854 174.416 176.300 -0.051 0.000 0.922 83 M CA -0.372 54.918 55.300 -0.016 0.000 0.937 83 M CB 1.554 34.157 32.600 0.004 0.000 1.550 83 M HN 0.497 nan 8.290 nan 0.000 0.433 84 V N 6.721 126.606 119.914 -0.048 0.000 2.439 84 V HA 0.589 4.709 4.120 -0.000 0.000 0.282 84 V C 0.033 176.038 176.094 -0.149 0.000 1.039 84 V CA -0.436 61.757 62.300 -0.178 0.000 0.913 84 V CB 1.500 33.075 31.823 -0.413 0.000 0.983 84 V HN 0.997 nan 8.190 nan 0.000 0.460 85 M N 2.360 121.851 119.600 -0.181 0.000 2.593 85 M HA 0.677 5.157 4.480 -0.000 0.000 0.290 85 M C -0.423 175.788 176.300 -0.149 0.000 1.244 85 M CA -0.871 54.319 55.300 -0.184 0.000 0.857 85 M CB 2.078 34.501 32.600 -0.296 0.000 1.738 85 M HN 0.699 nan 8.290 nan 0.000 0.461 86 E N 1.567 121.693 120.200 -0.123 0.000 2.442 86 E HA 0.261 4.611 4.350 -0.000 0.000 0.262 86 E C -1.288 175.229 176.600 -0.139 0.000 1.004 86 E CA -0.623 55.714 56.400 -0.106 0.000 0.928 86 E CB 0.866 30.515 29.700 -0.086 0.000 0.937 86 E HN 0.636 nan 8.360 nan 0.000 0.446 87 L N 4.179 125.328 121.223 -0.123 0.000 2.350 87 L HA 0.357 4.697 4.340 -0.000 0.000 0.275 87 L C -0.914 175.852 176.870 -0.174 0.000 1.099 87 L CA -0.077 54.682 54.840 -0.134 0.000 0.808 87 L CB 0.722 42.721 42.059 -0.100 0.000 1.149 87 L HN 0.716 nan 8.230 nan 0.000 0.442 88 L N 2.694 123.792 121.223 -0.207 0.000 2.293 88 L HA 0.735 5.075 4.340 -0.000 0.000 0.264 88 L C 0.903 177.654 176.870 -0.199 0.000 1.029 88 L CA -0.703 53.972 54.840 -0.274 0.000 0.897 88 L CB 1.065 42.878 42.059 -0.411 0.000 1.497 88 L HN 0.723 nan 8.230 nan 0.000 0.495 89 G N -0.499 108.182 108.800 -0.200 0.000 2.489 89 G HA2 0.367 4.327 3.960 -0.000 0.000 0.271 89 G HA3 0.367 4.327 3.960 -0.000 0.000 0.271 89 G C -2.498 172.302 174.900 -0.166 0.000 1.427 89 G CA -0.694 44.306 45.100 -0.167 0.000 1.057 89 G HN 0.380 nan 8.290 nan 0.000 0.532 90 P HA 0.169 nan 4.420 nan 0.000 0.272 90 P C 0.157 177.354 177.300 -0.171 0.000 1.230 90 P CA -0.179 62.810 63.100 -0.186 0.000 0.788 90 P CB 1.221 32.772 31.700 -0.248 0.000 0.949 91 S N 1.138 116.775 115.700 -0.106 0.000 2.655 91 S HA 0.217 4.687 4.470 -0.000 0.000 0.265 91 S C 1.410 175.982 174.600 -0.046 0.000 1.240 91 S CA -0.725 57.449 58.200 -0.044 0.000 0.986 91 S CB 0.003 63.204 63.200 0.002 0.000 0.985 91 S HN 0.367 nan 8.310 nan 0.000 0.562 92 L N 0.112 121.365 121.223 0.050 0.000 2.551 92 L HA 0.059 4.399 4.340 -0.000 0.000 0.228 92 L C 2.481 179.484 176.870 0.222 0.000 1.153 92 L CA 0.895 55.790 54.840 0.092 0.000 0.851 92 L CB -0.550 41.627 42.059 0.197 0.000 0.959 92 L HN 0.788 nan 8.230 nan 0.000 0.451 93 E N 0.395 120.722 120.200 0.211 0.000 2.075 93 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 93 E C 1.618 178.356 176.600 0.230 0.000 0.969 93 E CA 0.941 57.517 56.400 0.294 0.000 0.815 93 E CB 0.139 29.969 29.700 0.216 0.000 0.776 93 E HN 0.225 nan 8.360 nan 0.000 0.457 94 D N 0.211 120.679 120.400 0.112 0.000 2.144 94 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 94 D C 1.901 178.256 176.300 0.091 0.000 0.984 94 D CA 0.879 54.922 54.000 0.071 0.000 0.834 94 D CB -0.071 40.722 40.800 -0.013 0.000 0.955 94 D HN 0.254 nan 8.370 nan 0.000 0.465 95 L N -0.480 120.760 121.223 0.028 0.000 2.179 95 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 95 L C 2.190 179.301 176.870 0.400 0.000 1.096 95 L CA 0.251 55.119 54.840 0.047 0.000 0.779 95 L CB -0.184 41.614 42.059 -0.436 0.000 0.922 95 L HN -0.051 nan 8.230 nan 0.000 0.443 96 F N 1.525 121.517 119.950 0.069 0.000 2.075 96 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 96 F C 2.444 178.202 175.800 -0.069 0.000 1.113 96 F CA 1.490 59.314 58.000 -0.293 0.000 1.218 96 F CB -0.515 38.314 39.000 -0.285 0.000 0.984 96 F HN 0.114 nan 8.300 nan 0.000 0.472 97 N N -0.015 118.721 118.700 0.061 0.000 2.104 97 N HA -0.242 4.498 4.740 -0.000 0.000 0.190 97 N C 1.983 177.508 175.510 0.026 0.000 1.024 97 N CA 1.488 54.514 53.050 -0.040 0.000 0.853 97 N CB -1.094 37.421 38.487 0.046 0.000 1.008 97 N HN 0.379 nan 8.380 nan 0.000 0.424 98 F N 1.593 121.545 119.950 0.004 0.000 2.161 98 F HA -0.116 4.411 4.527 -0.000 0.000 0.300 98 F C 1.413 177.244 175.800 0.053 0.000 1.089 98 F CA 0.903 58.922 58.000 0.031 0.000 1.282 98 F CB -0.072 38.960 39.000 0.054 0.000 1.010 98 F HN -0.062 nan 8.300 nan 0.000 0.485 99 C N 1.845 121.303 119.300 0.262 0.000 2.329 99 C HA 0.241 4.701 4.460 -0.000 0.000 0.399 99 C C 1.204 176.167 174.990 -0.044 0.000 1.323 99 C CA 0.283 59.414 59.018 0.189 0.000 1.721 99 C CB -2.624 25.418 27.740 0.503 0.000 2.124 99 C HN 0.570 nan 8.230 nan 0.000 0.585 100 S N 1.192 116.801 115.700 -0.152 0.000 3.419 100 S HA -0.264 4.206 4.470 -0.000 0.000 0.350 100 S C 0.615 175.009 174.600 -0.344 0.000 1.128 100 S CA 0.950 59.025 58.200 -0.208 0.000 0.999 100 S CB -1.192 61.920 63.200 -0.145 0.000 0.923 100 S HN 0.895 nan 8.310 nan 0.000 0.522 101 R N -1.660 118.473 120.500 -0.611 0.000 3.336 101 R HA -0.235 4.105 4.340 -0.000 0.000 0.260 101 R C -0.632 175.119 176.300 -0.915 0.000 1.032 101 R CA 1.515 56.818 56.100 -1.328 0.000 0.693 101 R CB -1.603 28.092 30.300 -1.008 0.000 1.134 101 R HN 0.724 nan 8.270 nan 0.000 0.433 102 K N -0.597 119.559 120.400 -0.407 0.000 2.615 102 K HA 0.471 4.791 4.320 -0.000 0.000 0.249 102 K C -1.116 175.695 176.600 0.352 0.000 0.977 102 K CA -0.698 55.604 56.287 0.026 0.000 0.833 102 K CB 0.993 33.498 32.500 0.008 0.000 1.208 102 K HN -0.119 nan 8.250 nan 0.000 0.443 103 F N 1.766 121.885 119.950 0.281 0.000 2.458 103 F HA 0.469 4.996 4.527 -0.000 0.000 0.336 103 F C 0.536 176.387 175.800 0.086 0.000 1.114 103 F CA -1.434 56.657 58.000 0.153 0.000 0.987 103 F CB 2.027 41.061 39.000 0.058 0.000 1.130 103 F HN 0.737 nan 8.300 nan 0.000 0.458 104 S N 3.376 119.190 115.700 0.191 0.000 2.592 104 S HA 0.195 4.665 4.470 -0.000 0.000 0.271 104 S C 1.246 175.885 174.600 0.064 0.000 1.326 104 S CA -0.747 57.506 58.200 0.087 0.000 1.024 104 S CB 1.041 64.230 63.200 -0.019 0.000 0.921 104 S HN 0.627 nan 8.310 nan 0.000 0.527 105 L N 2.225 123.521 121.223 0.122 0.000 2.054 105 L HA -0.246 4.094 4.340 -0.000 0.000 0.220 105 L C 2.525 179.462 176.870 0.112 0.000 1.081 105 L CA 2.656 57.622 54.840 0.210 0.000 0.780 105 L CB -1.096 41.176 42.059 0.355 0.000 0.893 105 L HN 1.016 nan 8.230 nan 0.000 0.438 106 K N -2.798 117.448 120.400 -0.257 0.000 2.103 106 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 106 K C 1.802 178.284 176.600 -0.196 0.000 1.052 106 K CA 1.713 57.724 56.287 -0.460 0.000 0.945 106 K CB -0.802 30.854 32.500 -1.407 0.000 0.722 106 K HN 0.266 nan 8.250 nan 0.000 0.443 107 T N 1.311 115.722 114.554 -0.238 0.000 2.746 107 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 107 T C 1.966 176.580 174.700 -0.144 0.000 1.039 107 T CA 1.550 63.516 62.100 -0.224 0.000 1.142 107 T CB -0.211 68.394 68.868 -0.438 0.000 0.866 107 T HN 0.071 nan 8.240 nan 0.000 0.444 108 V N 1.384 121.262 119.914 -0.060 0.000 2.407 108 V HA -0.089 4.031 4.120 -0.000 0.000 0.248 108 V C 2.401 178.518 176.094 0.039 0.000 1.055 108 V CA 1.373 63.703 62.300 0.049 0.000 1.049 108 V CB -0.675 31.255 31.823 0.178 0.000 0.662 108 V HN 0.432 nan 8.190 nan 0.000 0.455 109 L N -1.168 120.106 121.223 0.086 0.000 2.072 109 L HA -0.090 4.250 4.340 -0.000 0.000 0.205 109 L C 2.383 179.250 176.870 -0.005 0.000 1.079 109 L CA 0.783 55.669 54.840 0.078 0.000 0.752 109 L CB -0.478 41.791 42.059 0.350 0.000 0.906 109 L HN 0.278 nan 8.230 nan 0.000 0.436 110 L N -0.313 120.908 121.223 -0.004 0.000 2.131 110 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 110 L C 2.253 179.138 176.870 0.026 0.000 1.092 110 L CA 1.739 56.537 54.840 -0.070 0.000 0.759 110 L CB -0.518 41.482 42.059 -0.099 0.000 0.903 110 L HN 0.160 nan 8.230 nan 0.000 0.435 111 L N -1.835 119.403 121.223 0.025 0.000 2.095 111 L HA -0.064 4.276 4.340 -0.000 0.000 0.204 111 L C 2.588 179.402 176.870 -0.094 0.000 1.080 111 L CA 0.867 55.692 54.840 -0.025 0.000 0.759 111 L CB -0.747 41.270 42.059 -0.070 0.000 0.914 111 L HN 0.212 nan 8.230 nan 0.000 0.439 112 A N 0.256 122.991 122.820 -0.142 0.000 1.948 112 A HA -0.330 3.990 4.320 -0.000 0.000 0.220 112 A C 1.927 179.423 177.584 -0.146 0.000 1.177 112 A CA 2.402 54.286 52.037 -0.255 0.000 0.636 112 A CB -0.714 17.933 19.000 -0.589 0.000 0.815 112 A HN 0.486 nan 8.150 nan 0.000 0.449 113 D N -1.126 119.228 120.400 -0.077 0.000 2.097 113 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 113 D C 2.178 178.485 176.300 0.011 0.000 0.984 113 D CA 1.667 55.669 54.000 0.004 0.000 0.826 113 D CB -0.159 40.641 40.800 -0.000 0.000 0.973 113 D HN 0.588 nan 8.370 nan 0.000 0.460 114 Q N -0.719 119.082 119.800 0.001 0.000 2.079 114 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 114 Q C 2.383 178.385 176.000 0.003 0.000 0.974 114 Q CA 1.024 56.837 55.803 0.017 0.000 0.840 114 Q CB -0.087 28.678 28.738 0.044 0.000 0.898 114 Q HN 0.433 nan 8.270 nan 0.000 0.430 115 M N 0.055 119.610 119.600 -0.075 0.000 2.159 115 M HA -0.170 4.310 4.480 -0.000 0.000 0.263 115 M C 1.991 178.298 176.300 0.013 0.000 1.063 115 M CA 1.378 56.599 55.300 -0.132 0.000 1.110 115 M CB -0.192 32.147 32.600 -0.434 0.000 1.374 115 M HN 0.209 nan 8.290 nan 0.000 0.411 116 I N -0.761 119.825 120.570 0.027 0.000 2.676 116 I HA -0.180 3.990 4.170 -0.000 0.000 0.259 116 I C 2.208 178.359 176.117 0.058 0.000 1.194 116 I CA 0.660 62.019 61.300 0.098 0.000 1.473 116 I CB -0.241 37.866 38.000 0.178 0.000 1.096 116 I HN 0.204 nan 8.210 nan 0.000 0.443 117 S N 0.593 116.317 115.700 0.041 0.000 2.357 117 S HA -0.065 4.405 4.470 -0.000 0.000 0.221 117 S C 2.080 176.693 174.600 0.022 0.000 1.031 117 S CA 0.793 59.003 58.200 0.017 0.000 0.982 117 S CB -0.100 63.110 63.200 0.017 0.000 0.853 117 S HN 0.333 nan 8.310 nan 0.000 0.458 118 R N 1.453 121.993 120.500 0.067 0.000 2.080 118 R HA 0.033 4.373 4.340 -0.000 0.000 0.236 118 R C 2.200 178.569 176.300 0.115 0.000 1.137 118 R CA 1.191 57.365 56.100 0.124 0.000 0.943 118 R CB -1.325 29.094 30.300 0.198 0.000 0.846 118 R HN 0.431 nan 8.270 nan 0.000 0.431 119 I N 1.053 121.651 120.570 0.046 0.000 2.208 119 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 119 I C 2.661 178.522 176.117 -0.426 0.000 1.097 119 I CA 1.521 62.756 61.300 -0.109 0.000 1.363 119 I CB -0.383 37.565 38.000 -0.087 0.000 1.051 119 I HN 0.324 nan 8.210 nan 0.000 0.413 120 E N 0.651 120.587 120.200 -0.441 0.000 2.058 120 E HA -0.316 4.034 4.350 -0.000 0.000 0.194 120 E C 2.295 178.697 176.600 -0.331 0.000 0.997 120 E CA 1.614 57.545 56.400 -0.782 0.000 0.801 120 E CB -0.310 28.968 29.700 -0.703 0.000 0.746 120 E HN 0.492 nan 8.360 nan 0.000 0.450 121 Y N 1.228 121.410 120.300 -0.196 0.000 2.070 121 Y HA -0.234 4.316 4.550 0.000 0.000 0.280 121 Y C 2.036 177.952 175.900 0.026 0.000 1.148 121 Y CA 2.206 60.271 58.100 -0.059 0.000 1.125 121 Y CB -0.351 38.099 38.460 -0.015 0.000 0.975 121 Y HN 0.055 nan 8.280 nan 0.000 0.492 122 I N -0.296 120.339 120.570 0.109 0.000 2.194 122 I HA -0.431 3.739 4.170 -0.000 0.000 0.246 122 I C 2.323 178.570 176.117 0.217 0.000 1.093 122 I CA 2.033 63.422 61.300 0.148 0.000 1.355 122 I CB -0.721 37.494 38.000 0.359 0.000 1.046 122 I HN 0.410 nan 8.210 nan 0.000 0.413 123 H N -0.034 119.057 119.070 0.036 0.000 2.421 123 H HA -0.122 4.434 4.556 0.000 0.000 0.298 123 H C 2.484 177.884 175.328 0.120 0.000 1.087 123 H CA 1.241 57.347 56.048 0.097 0.000 1.330 123 H CB 0.003 29.777 29.762 0.022 0.000 1.388 123 H HN 0.421 nan 8.280 nan 0.000 0.526 124 S N 0.570 116.320 115.700 0.083 0.000 2.507 124 S HA -0.045 4.425 4.470 -0.000 0.000 0.235 124 S C 1.564 176.134 174.600 -0.051 0.000 0.988 124 S CA 0.669 58.875 58.200 0.010 0.000 0.944 124 S CB 0.095 63.254 63.200 -0.069 0.000 0.762 124 S HN 0.183 nan 8.310 nan 0.000 0.526 125 K N 1.498 121.860 120.400 -0.064 0.000 2.372 125 K HA 0.235 4.555 4.320 -0.000 0.000 0.200 125 K C -0.071 176.534 176.600 0.008 0.000 1.022 125 K CA -0.016 56.246 56.287 -0.042 0.000 1.125 125 K CB -0.255 32.200 32.500 -0.076 0.000 0.855 125 K HN 0.464 nan 8.250 nan 0.000 0.524 126 N N 0.018 118.699 118.700 -0.032 0.000 2.815 126 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 126 N C -0.779 174.520 175.510 -0.351 0.000 1.114 126 N CA 0.766 53.588 53.050 -0.380 0.000 0.717 126 N CB -1.823 36.276 38.487 -0.648 0.000 1.074 126 N HN 0.102 nan 8.380 nan 0.000 0.555 127 F N 0.485 120.565 119.950 0.217 0.000 2.603 127 F HA 0.677 5.204 4.527 -0.000 0.000 0.317 127 F C 0.520 176.411 175.800 0.151 0.000 1.066 127 F CA -1.078 57.021 58.000 0.164 0.000 0.941 127 F CB 1.592 40.609 39.000 0.029 0.000 1.291 127 F HN -0.023 nan 8.300 nan 0.000 0.472 128 I N -0.481 120.262 120.570 0.288 0.000 2.465 128 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 128 I C 0.522 176.779 176.117 0.234 0.000 1.014 128 I CA -0.642 60.731 61.300 0.121 0.000 1.093 128 I CB 1.897 39.839 38.000 -0.097 0.000 1.267 128 I HN 0.693 nan 8.210 nan 0.000 0.431 129 H N 6.392 125.575 119.070 0.188 0.000 2.321 129 H HA -0.014 4.542 4.556 0.000 0.000 0.300 129 H C 0.730 176.095 175.328 0.063 0.000 1.087 129 H CA 2.183 58.305 56.048 0.123 0.000 1.319 129 H CB 0.379 30.178 29.762 0.061 0.000 1.379 129 H HN 0.770 nan 8.280 nan 0.000 0.501 130 R N -0.166 120.465 120.500 0.218 0.000 4.000 130 R HA -0.203 4.137 4.340 -0.000 0.000 0.362 130 R C -0.555 175.833 176.300 0.147 0.000 1.183 130 R CA 1.084 57.265 56.100 0.135 0.000 1.011 130 R CB -1.657 28.681 30.300 0.065 0.000 1.501 130 R HN 0.358 nan 8.270 nan 0.000 0.553 131 D N -0.232 120.346 120.400 0.296 0.000 3.404 131 D HA 0.119 4.759 4.640 -0.000 0.000 0.329 131 D C -0.797 175.578 176.300 0.125 0.000 1.421 131 D CA -0.195 53.925 54.000 0.200 0.000 0.742 131 D CB 0.730 41.612 40.800 0.136 0.000 1.290 131 D HN -0.012 nan 8.370 nan 0.000 0.600 132 V N 2.782 122.713 119.914 0.027 0.000 2.446 132 V HA 0.287 4.407 4.120 -0.000 0.000 0.276 132 V C 0.469 176.447 176.094 -0.193 0.000 1.030 132 V CA 0.516 62.732 62.300 -0.139 0.000 1.033 132 V CB 0.267 32.074 31.823 -0.027 0.000 0.993 132 V HN 0.322 nan 8.190 nan 0.000 0.477 133 K N 5.355 125.602 120.400 -0.256 0.000 2.579 133 K HA 0.540 4.860 4.320 -0.000 0.000 0.284 133 K C -2.641 173.831 176.600 -0.214 0.000 0.990 133 K CA -1.592 54.365 56.287 -0.550 0.000 0.880 133 K CB 1.802 34.005 32.500 -0.494 0.000 1.488 133 K HN 0.110 nan 8.250 nan 0.000 0.425 134 P HA -0.168 nan 4.420 nan 0.000 0.221 134 P C -0.114 177.257 177.300 0.117 0.000 1.145 134 P CA 1.413 64.544 63.100 0.052 0.000 0.795 134 P CB 0.024 31.759 31.700 0.058 0.000 0.775 135 D N -0.300 120.104 120.400 0.007 0.000 2.219 135 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 135 D C 1.192 177.468 176.300 -0.040 0.000 0.970 135 D CA 0.755 54.756 54.000 0.002 0.000 0.851 135 D CB -0.577 40.215 40.800 -0.013 0.000 0.943 135 D HN 0.109 nan 8.370 nan 0.000 0.488 136 N N -0.139 118.496 118.700 -0.109 0.000 2.362 136 N HA 0.101 4.841 4.740 -0.000 0.000 0.211 136 N C -0.973 174.242 175.510 -0.492 0.000 1.170 136 N CA 0.154 53.032 53.050 -0.287 0.000 0.828 136 N CB 0.099 38.351 38.487 -0.393 0.000 1.034 136 N HN 0.108 nan 8.380 nan 0.000 0.475 137 F N 0.273 120.181 119.950 -0.069 0.000 2.536 137 F HA 0.436 4.963 4.527 0.000 0.000 0.322 137 F C -0.507 175.277 175.800 -0.027 0.000 1.144 137 F CA -0.832 57.149 58.000 -0.032 0.000 0.924 137 F CB 1.427 40.413 39.000 -0.022 0.000 1.181 137 F HN -0.277 nan 8.300 nan 0.000 0.438 138 L N 4.403 125.720 121.223 0.157 0.000 2.381 138 L HA 0.564 4.904 4.340 -0.000 0.000 0.268 138 L C -0.396 176.517 176.870 0.072 0.000 0.997 138 L CA -0.732 54.130 54.840 0.037 0.000 0.818 138 L CB 1.648 43.670 42.059 -0.062 0.000 1.310 138 L HN 0.419 nan 8.230 nan 0.000 0.416 139 M N 1.095 120.672 119.600 -0.038 0.000 2.255 139 M HA 0.382 4.862 4.480 -0.000 0.000 0.336 139 M C 0.835 177.117 176.300 -0.030 0.000 1.135 139 M CA -0.205 55.097 55.300 0.002 0.000 1.145 139 M CB 0.745 33.266 32.600 -0.132 0.000 1.473 139 M HN 0.711 nan 8.290 nan 0.000 0.462 144 G N 2.512 111.309 108.800 -0.004 0.000 2.574 144 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.301 144 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.301 144 G C 0.720 175.630 174.900 0.017 0.000 1.166 144 G CA 0.740 45.844 45.100 0.006 0.000 0.971 144 G HN 0.918 nan 8.290 nan 0.000 0.542 145 K N 0.755 121.162 120.400 0.011 0.000 2.217 145 K HA 0.132 4.452 4.320 -0.000 0.000 0.202 145 K C 2.017 178.617 176.600 -0.000 0.000 1.051 145 K CA 1.589 57.877 56.287 0.002 0.000 0.952 145 K CB -0.047 32.449 32.500 -0.007 0.000 0.736 145 K HN 0.425 nan 8.250 nan 0.000 0.453 146 K N 0.895 121.311 120.400 0.027 0.000 2.487 146 K HA 0.053 4.372 4.320 -0.000 0.000 0.192 146 K C 1.536 178.194 176.600 0.097 0.000 1.027 146 K CA 0.295 56.620 56.287 0.063 0.000 1.054 146 K CB 0.266 32.843 32.500 0.127 0.000 0.824 146 K HN 0.391 nan 8.250 nan 0.000 0.510 147 G N 1.062 109.903 108.800 0.069 0.000 2.653 147 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.212 147 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.212 147 G C 0.843 175.835 174.900 0.154 0.000 1.138 147 G CA 0.336 45.488 45.100 0.086 0.000 0.782 147 G HN 0.250 nan 8.290 nan 0.000 0.535 148 N N -0.504 118.285 118.700 0.147 0.000 2.187 148 N HA 0.141 4.881 4.740 -0.000 0.000 0.212 148 N C -0.681 174.975 175.510 0.242 0.000 1.152 148 N CA -0.213 53.005 53.050 0.280 0.000 0.872 148 N CB 1.166 39.683 38.487 0.049 0.000 1.025 148 N HN 0.173 nan 8.380 nan 0.000 0.514 149 L N 1.549 122.866 121.223 0.157 0.000 2.313 149 L HA 0.404 4.744 4.340 -0.000 0.000 0.283 149 L C -0.487 176.482 176.870 0.165 0.000 1.013 149 L CA -0.712 54.197 54.840 0.115 0.000 0.816 149 L CB 1.725 43.797 42.059 0.022 0.000 1.236 149 L HN -0.267 nan 8.230 nan 0.000 0.419 150 V N 6.009 125.993 119.914 0.116 0.000 2.488 150 V HA 0.229 4.349 4.120 -0.000 0.000 0.277 150 V C -0.463 175.731 176.094 0.167 0.000 1.046 150 V CA -0.187 62.214 62.300 0.169 0.000 0.986 150 V CB 0.548 32.436 31.823 0.110 0.000 0.989 150 V HN 0.539 nan 8.190 nan 0.000 0.475 151 Y N 3.956 124.337 120.300 0.135 0.000 2.487 151 Y HA 0.623 5.173 4.550 -0.000 0.000 0.337 151 Y C 0.155 176.087 175.900 0.055 0.000 1.076 151 Y CA -0.782 57.372 58.100 0.091 0.000 1.115 151 Y CB 1.819 40.300 38.460 0.036 0.000 1.235 151 Y HN 0.490 nan 8.280 nan 0.000 0.468 152 I N 4.642 125.271 120.570 0.099 0.000 2.493 152 I HA 0.589 4.759 4.170 -0.000 0.000 0.298 152 I C -0.949 175.068 176.117 -0.166 0.000 0.998 152 I CA -0.784 60.344 61.300 -0.286 0.000 1.137 152 I CB 1.008 38.812 38.000 -0.326 0.000 1.310 152 I HN 0.692 nan 8.210 nan 0.000 0.445 153 I N 3.073 123.450 120.570 -0.320 0.000 3.343 153 I HA 0.596 4.766 4.170 -0.000 0.000 0.315 153 I C -1.033 174.861 176.117 -0.371 0.000 1.153 153 I CA -0.730 60.449 61.300 -0.202 0.000 0.952 153 I CB 1.819 39.789 38.000 -0.051 0.000 1.287 153 I HN 0.594 nan 8.210 nan 0.000 0.472 154 D N 1.281 121.529 120.400 -0.252 0.000 4.044 154 D HA -0.195 4.445 4.640 -0.000 0.000 0.242 154 D C -0.827 175.094 176.300 -0.632 0.000 1.076 154 D CA 0.651 54.489 54.000 -0.270 0.000 1.171 154 D CB -0.448 40.262 40.800 -0.150 0.000 0.866 154 D HN 0.581 nan 8.370 nan 0.000 0.413 155 F N 0.793 120.545 119.950 -0.331 0.000 2.668 155 F HA 0.325 4.852 4.527 -0.000 0.000 0.297 155 F C 2.230 177.893 175.800 -0.228 0.000 1.124 155 F CA 0.199 57.924 58.000 -0.458 0.000 1.353 155 F CB 0.582 39.204 39.000 -0.631 0.000 0.992 155 F HN 0.364 nan 8.300 nan 0.000 0.524 156 G N 0.179 109.023 108.800 0.073 0.000 2.422 156 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 156 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 156 G C 1.480 176.447 174.900 0.112 0.000 1.146 156 G CA 0.586 45.888 45.100 0.336 0.000 0.769 156 G HN 0.394 nan 8.290 nan 0.000 0.547 157 L N 0.780 122.000 121.223 -0.005 0.000 2.607 157 L HA 0.373 4.713 4.340 -0.000 0.000 0.228 157 L C 1.550 178.400 176.870 -0.033 0.000 1.123 157 L CA -0.531 54.298 54.840 -0.019 0.000 0.890 157 L CB 0.077 42.127 42.059 -0.016 0.000 1.103 157 L HN 0.196 nan 8.230 nan 0.000 0.468 158 A N 1.383 124.171 122.820 -0.054 0.000 2.511 158 A HA 0.177 4.497 4.320 -0.000 0.000 0.242 158 A C 0.139 177.819 177.584 0.160 0.000 1.069 158 A CA 0.413 52.474 52.037 0.041 0.000 0.763 158 A CB 0.203 19.216 19.000 0.022 0.000 1.001 158 A HN 0.215 nan 8.150 nan 0.000 0.498 159 K N 2.066 122.604 120.400 0.231 0.000 2.371 159 K HA 0.358 4.678 4.320 -0.000 0.000 0.251 159 K C -0.558 176.130 176.600 0.147 0.000 0.934 159 K CA -0.698 55.696 56.287 0.177 0.000 0.798 159 K CB 1.345 33.886 32.500 0.067 0.000 1.204 159 K HN 0.719 nan 8.250 nan 0.000 0.427 160 K N 3.646 123.971 120.400 -0.124 0.000 2.339 160 K HA 0.026 4.346 4.320 -0.000 0.000 0.286 160 K C 0.081 176.502 176.600 -0.299 0.000 1.050 160 K CA -0.154 55.810 56.287 -0.538 0.000 0.956 160 K CB 0.324 32.401 32.500 -0.704 0.000 0.990 160 K HN 0.637 nan 8.250 nan 0.000 0.475 161 Y N 3.867 123.903 120.300 -0.439 0.000 2.458 161 Y HA 0.260 4.810 4.550 -0.000 0.000 0.256 161 Y C -0.401 175.127 175.900 -0.620 0.000 1.159 161 Y CA -0.777 57.024 58.100 -0.498 0.000 1.261 161 Y CB 0.173 38.319 38.460 -0.524 0.000 1.119 161 Y HN 0.533 nan 8.280 nan 0.000 0.524 162 R N -0.728 119.203 120.500 -0.948 0.000 2.664 162 R HA 0.278 4.618 4.340 -0.000 0.000 0.266 162 R C -1.919 174.055 176.300 -0.544 0.000 1.046 162 R CA -0.840 54.820 56.100 -0.733 0.000 0.885 162 R CB 0.425 30.191 30.300 -0.891 0.000 1.254 162 R HN 0.075 nan 8.270 nan 0.000 0.465 163 D N 1.198 121.406 120.400 -0.320 0.000 2.488 163 D HA 0.138 4.778 4.640 -0.000 0.000 0.238 163 D C 1.256 177.441 176.300 -0.191 0.000 1.138 163 D CA 0.926 54.801 54.000 -0.208 0.000 0.873 163 D CB 1.395 42.138 40.800 -0.095 0.000 1.183 163 D HN 0.635 nan 8.370 nan 0.000 0.458 164 A N 4.235 126.955 122.820 -0.168 0.000 2.076 164 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 164 A C 2.046 179.659 177.584 0.048 0.000 1.160 164 A CA 1.345 53.320 52.037 -0.103 0.000 0.653 164 A CB -0.149 18.791 19.000 -0.100 0.000 0.801 164 A HN 0.693 nan 8.150 nan 0.000 0.455 165 R N -1.735 118.792 120.500 0.045 0.000 2.107 165 R HA -0.004 4.336 4.340 -0.000 0.000 0.195 165 R C 2.465 178.796 176.300 0.051 0.000 1.214 165 R CA 1.134 57.258 56.100 0.040 0.000 1.129 165 R CB -0.193 30.104 30.300 -0.005 0.000 1.045 165 R HN 0.560 nan 8.270 nan 0.000 0.489 166 T N -1.994 112.583 114.554 0.039 0.000 2.962 166 T HA -0.107 4.243 4.350 -0.000 0.000 0.270 166 T C 0.487 175.253 174.700 0.109 0.000 1.088 166 T CA 1.216 63.336 62.100 0.033 0.000 1.127 166 T CB -0.354 68.522 68.868 0.013 0.000 0.883 166 T HN 0.531 nan 8.240 nan 0.000 0.493 167 H N 0.105 119.120 119.070 -0.091 0.000 2.958 167 H HA -0.141 4.415 4.556 -0.000 0.000 0.274 167 H C 0.110 175.396 175.328 -0.069 0.000 1.184 167 H CA 0.366 56.349 56.048 -0.108 0.000 1.143 167 H CB -1.386 28.332 29.762 -0.072 0.000 1.297 167 H HN 0.548 nan 8.280 nan 0.000 0.356 168 Q N 1.246 121.064 119.800 0.029 0.000 2.307 168 Q HA 0.057 4.397 4.340 -0.000 0.000 0.261 168 Q C 0.346 176.355 176.000 0.016 0.000 1.051 168 Q CA -0.135 55.691 55.803 0.040 0.000 0.911 168 Q CB 0.453 29.207 28.738 0.027 0.000 1.227 168 Q HN 0.286 nan 8.270 nan 0.000 0.418 169 H N 4.279 123.333 119.070 -0.027 0.000 2.871 169 H HA 0.021 4.577 4.556 -0.000 0.000 0.355 169 H C 0.155 175.509 175.328 0.044 0.000 1.092 169 H CA 0.093 56.127 56.048 -0.024 0.000 1.420 169 H CB 0.450 30.233 29.762 0.035 0.000 1.400 169 H HN 0.753 nan 8.280 nan 0.000 0.604 170 I N 2.436 122.998 120.570 -0.013 0.000 2.813 170 I HA 0.158 4.328 4.170 -0.000 0.000 0.287 170 I C -2.295 174.072 176.117 0.417 0.000 1.196 170 I CA -1.713 59.669 61.300 0.137 0.000 1.421 170 I CB -0.138 37.883 38.000 0.034 0.000 1.365 170 I HN 0.339 nan 8.210 nan 0.000 0.591 171 P HA 0.003 nan 4.420 nan 0.000 0.269 171 P C -1.208 176.187 177.300 0.159 0.000 1.215 171 P CA 0.152 63.375 63.100 0.206 0.000 0.780 171 P CB 0.204 31.963 31.700 0.098 0.000 0.898 172 Y N 3.359 123.546 120.300 -0.188 0.000 2.359 172 Y HA 0.319 4.869 4.550 -0.000 0.000 0.334 172 Y C 0.116 175.854 175.900 -0.270 0.000 1.058 172 Y CA 0.202 57.953 58.100 -0.583 0.000 1.244 172 Y CB 0.392 38.406 38.460 -0.744 0.000 1.187 172 Y HN 0.213 nan 8.280 nan 0.000 0.510 173 R N 4.883 124.995 120.500 -0.646 0.000 2.808 173 R HA 0.405 4.745 4.340 -0.000 0.000 0.272 173 R C -1.039 174.915 176.300 -0.577 0.000 0.995 173 R CA -0.893 54.971 56.100 -0.393 0.000 0.917 173 R CB 2.055 32.248 30.300 -0.178 0.000 1.217 173 R HN 0.954 nan 8.270 nan 0.000 0.471 174 E N -0.804 119.214 120.200 -0.303 0.000 2.446 174 E HA 0.323 4.673 4.350 -0.000 0.000 0.269 174 E C -0.336 176.205 176.600 -0.099 0.000 0.977 174 E CA -0.854 55.414 56.400 -0.219 0.000 0.854 174 E CB 1.795 31.413 29.700 -0.137 0.000 1.545 174 E HN 0.600 nan 8.360 nan 0.000 0.448 175 N N -0.374 118.292 118.700 -0.057 0.000 2.925 175 N HA -0.132 4.608 4.740 -0.000 0.000 0.244 175 N C -0.645 174.848 175.510 -0.029 0.000 1.000 175 N CA 0.416 53.450 53.050 -0.028 0.000 0.895 175 N CB -0.336 38.139 38.487 -0.019 0.000 1.119 175 N HN 0.406 nan 8.380 nan 0.000 0.569 176 K N 1.051 121.424 120.400 -0.045 0.000 2.136 176 K HA 0.215 4.535 4.320 -0.000 0.000 0.237 176 K C 0.277 176.866 176.600 -0.019 0.000 1.048 176 K CA -0.007 56.258 56.287 -0.037 0.000 0.880 176 K CB 0.128 32.598 32.500 -0.051 0.000 1.105 176 K HN 0.224 nan 8.250 nan 0.000 0.507 177 N N 0.471 119.164 118.700 -0.013 0.000 2.430 177 N HA 0.205 4.945 4.740 -0.000 0.000 0.298 177 N C -0.455 175.051 175.510 -0.007 0.000 1.130 177 N CA -0.649 52.404 53.050 0.005 0.000 0.894 177 N CB 1.491 39.986 38.487 0.014 0.000 1.209 177 N HN 0.264 nan 8.380 nan 0.000 0.503 178 L N 1.212 122.436 121.223 0.002 0.000 2.513 178 L HA 0.040 4.380 4.340 -0.000 0.000 0.272 178 L C 0.264 177.110 176.870 -0.040 0.000 1.187 178 L CA 0.684 55.484 54.840 -0.066 0.000 0.895 178 L CB 0.507 42.486 42.059 -0.133 0.000 1.147 178 L HN 0.447 nan 8.230 nan 0.000 0.483 179 T N 4.409 118.927 114.554 -0.061 0.000 2.864 179 T HA 0.706 5.056 4.350 -0.000 0.000 0.310 179 T C -0.218 174.467 174.700 -0.025 0.000 1.040 179 T CA 0.315 62.401 62.100 -0.025 0.000 0.977 179 T CB 0.237 69.098 68.868 -0.012 0.000 0.976 179 T HN 1.167 nan 8.240 nan 0.000 0.459 180 G N 2.898 111.692 108.800 -0.010 0.000 2.343 180 G HA2 0.014 3.974 3.960 -0.000 0.000 0.562 180 G HA3 0.014 3.974 3.960 -0.000 0.000 0.562 180 G C -0.543 174.353 174.900 -0.006 0.000 1.269 180 G CA -0.539 44.568 45.100 0.011 0.000 1.011 180 G HN 0.755 nan 8.290 nan 0.000 0.498 181 T N 1.468 116.051 114.554 0.048 0.000 2.817 181 T HA 0.469 4.819 4.350 -0.000 0.000 0.295 181 T C 1.724 176.417 174.700 -0.012 0.000 0.958 181 T CA 1.005 63.147 62.100 0.070 0.000 1.157 181 T CB 1.268 70.265 68.868 0.215 0.000 0.898 181 T HN 1.669 nan 8.240 nan 0.000 0.536 182 A N 4.042 126.770 122.820 -0.153 0.000 2.070 182 A HA -0.084 4.236 4.320 -0.000 0.000 0.220 182 A C 2.315 179.864 177.584 -0.059 0.000 1.159 182 A CA 1.010 52.887 52.037 -0.267 0.000 0.656 182 A CB -0.414 18.243 19.000 -0.572 0.000 0.800 182 A HN 0.795 nan 8.150 nan 0.000 0.453 183 R N -1.690 118.782 120.500 -0.047 0.000 2.152 183 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 183 R C 0.792 176.964 176.300 -0.213 0.000 1.117 183 R CA 1.702 57.732 56.100 -0.117 0.000 0.981 183 R CB -0.163 29.915 30.300 -0.371 0.000 0.870 183 R HN 0.650 nan 8.270 nan 0.000 0.451 184 Y N -0.978 119.410 120.300 0.148 0.000 2.445 184 Y HA 0.399 4.949 4.550 -0.000 0.000 0.247 184 Y C 0.612 176.662 175.900 0.249 0.000 1.129 184 Y CA -0.174 58.067 58.100 0.236 0.000 1.251 184 Y CB 0.349 38.894 38.460 0.141 0.000 1.176 184 Y HN -0.007 nan 8.280 nan 0.000 0.522 185 A N 1.662 124.595 122.820 0.189 0.000 2.548 185 A HA 0.253 4.573 4.320 -0.000 0.000 0.247 185 A C 0.866 178.547 177.584 0.161 0.000 1.067 185 A CA 0.188 52.247 52.037 0.037 0.000 0.757 185 A CB -0.284 18.513 19.000 -0.337 0.000 0.996 185 A HN 0.405 nan 8.150 nan 0.000 0.504 186 S N 2.559 118.371 115.700 0.187 0.000 2.576 186 S HA 0.173 4.643 4.470 -0.000 0.000 0.272 186 S C 1.161 175.907 174.600 0.243 0.000 1.352 186 S CA 0.087 58.442 58.200 0.260 0.000 1.021 186 S CB 0.150 63.437 63.200 0.145 0.000 0.887 186 S HN 0.537 nan 8.310 nan 0.000 0.542 187 I N 1.513 122.220 120.570 0.228 0.000 2.248 187 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 187 I C 2.230 178.428 176.117 0.136 0.000 1.107 187 I CA 1.251 62.648 61.300 0.161 0.000 1.373 187 I CB -0.503 37.544 38.000 0.079 0.000 1.055 187 I HN 0.682 nan 8.210 nan 0.000 0.418 188 N N 0.162 118.926 118.700 0.106 0.000 2.120 188 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 188 N C 1.806 177.344 175.510 0.046 0.000 1.024 188 N CA 1.898 54.998 53.050 0.082 0.000 0.852 188 N CB -0.504 38.039 38.487 0.094 0.000 1.003 188 N HN 0.354 nan 8.380 nan 0.000 0.424 189 T N 0.995 115.555 114.554 0.010 0.000 2.746 189 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 189 T C 1.578 176.201 174.700 -0.127 0.000 1.039 189 T CA 1.005 63.055 62.100 -0.083 0.000 1.142 189 T CB -0.345 68.427 68.868 -0.160 0.000 0.866 189 T HN 0.375 nan 8.240 nan 0.000 0.444 190 H N 0.760 119.804 119.070 -0.042 0.000 2.456 190 H HA 0.104 4.660 4.556 -0.000 0.000 0.296 190 H C 1.657 176.972 175.328 -0.022 0.000 1.079 190 H CA 0.811 56.827 56.048 -0.055 0.000 1.322 190 H CB -0.166 29.542 29.762 -0.090 0.000 1.388 190 H HN 0.319 nan 8.280 nan 0.000 0.538 191 L N 0.138 121.416 121.223 0.091 0.000 2.653 191 L HA 0.147 4.487 4.340 -0.000 0.000 0.232 191 L C 1.269 178.154 176.870 0.026 0.000 1.169 191 L CA 0.248 55.123 54.840 0.058 0.000 0.951 191 L CB -0.114 41.980 42.059 0.058 0.000 1.181 191 L HN 0.268 nan 8.230 nan 0.000 0.460 192 G N 1.233 110.037 108.800 0.007 0.000 2.233 192 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.270 192 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.270 192 G C 0.312 175.180 174.900 -0.053 0.000 1.011 192 G CA 0.215 45.304 45.100 -0.019 0.000 0.762 192 G HN 0.403 nan 8.290 nan 0.000 0.511 193 I N -0.050 120.488 120.570 -0.053 0.000 2.532 193 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 193 I C 0.892 176.944 176.117 -0.108 0.000 1.014 193 I CA -0.887 60.337 61.300 -0.127 0.000 1.340 193 I CB 1.080 39.047 38.000 -0.055 0.000 1.422 193 I HN 0.178 nan 8.210 nan 0.000 0.528 194 E N 4.527 124.607 120.200 -0.200 0.000 2.452 194 E HA -0.034 4.316 4.350 -0.000 0.000 0.261 194 E C -0.619 176.069 176.600 0.147 0.000 0.987 194 E CA 0.247 56.624 56.400 -0.037 0.000 0.926 194 E CB 0.541 30.204 29.700 -0.062 0.000 0.934 194 E HN 0.370 nan 8.360 nan 0.000 0.452 195 Q N 1.994 121.858 119.800 0.107 0.000 2.340 195 Q HA 0.429 4.769 4.340 -0.000 0.000 0.249 195 Q C -0.710 175.327 176.000 0.062 0.000 0.957 195 Q CA 0.111 55.966 55.803 0.087 0.000 0.882 195 Q CB 1.091 29.852 28.738 0.038 0.000 1.235 195 Q HN 0.730 nan 8.270 nan 0.000 0.439 196 S N 0.594 116.271 115.700 -0.039 0.000 2.752 196 S HA 0.400 4.870 4.470 -0.000 0.000 0.284 196 S C 0.262 174.710 174.600 -0.253 0.000 1.189 196 S CA -0.943 57.131 58.200 -0.210 0.000 0.835 196 S CB 0.936 63.889 63.200 -0.410 0.000 1.192 196 S HN 0.717 nan 8.310 nan 0.000 0.506 197 R N 1.078 121.315 120.500 -0.438 0.000 2.140 197 R HA -0.209 4.131 4.340 -0.000 0.000 0.250 197 R C 2.534 178.835 176.300 0.001 0.000 1.150 197 R CA 2.310 58.195 56.100 -0.358 0.000 0.966 197 R CB -0.721 29.358 30.300 -0.368 0.000 0.869 197 R HN 0.790 nan 8.270 nan 0.000 0.445 198 R N 0.750 121.224 120.500 -0.043 0.000 2.105 198 R HA -0.143 4.197 4.340 -0.000 0.000 0.239 198 R C 1.173 177.497 176.300 0.040 0.000 1.135 198 R CA 1.944 58.044 56.100 0.000 0.000 0.967 198 R CB -0.512 29.768 30.300 -0.033 0.000 0.861 198 R HN 0.240 nan 8.270 nan 0.000 0.442 199 D N 1.175 121.598 120.400 0.039 0.000 2.117 199 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 199 D C 1.322 177.682 176.300 0.100 0.000 0.982 199 D CA 1.170 55.209 54.000 0.065 0.000 0.828 199 D CB -0.271 40.562 40.800 0.056 0.000 0.967 199 D HN 0.281 nan 8.370 nan 0.000 0.464 200 D N 0.571 121.052 120.400 0.136 0.000 2.144 200 D HA -0.083 4.557 4.640 -0.000 0.000 0.199 200 D C 2.328 178.739 176.300 0.185 0.000 0.984 200 D CA 0.462 54.576 54.000 0.190 0.000 0.834 200 D CB -0.113 40.881 40.800 0.323 0.000 0.955 200 D HN 0.251 nan 8.370 nan 0.000 0.465 201 L N 0.414 121.755 121.223 0.196 0.000 2.209 201 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 201 L C 2.401 179.402 176.870 0.219 0.000 1.094 201 L CA 0.600 55.575 54.840 0.224 0.000 0.790 201 L CB -0.163 42.003 42.059 0.178 0.000 0.932 201 L HN -0.049 nan 8.230 nan 0.000 0.447 202 E N 0.213 120.468 120.200 0.092 0.000 2.047 202 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 202 E C 2.222 178.714 176.600 -0.180 0.000 0.987 202 E CA 1.527 57.906 56.400 -0.034 0.000 0.799 202 E CB 0.143 29.807 29.700 -0.060 0.000 0.752 202 E HN 0.381 nan 8.360 nan 0.000 0.449 203 S N 1.080 116.775 115.700 -0.008 0.000 2.383 203 S HA -0.187 4.283 4.470 -0.000 0.000 0.229 203 S C 1.844 176.493 174.600 0.082 0.000 1.030 203 S CA 0.910 59.179 58.200 0.115 0.000 1.002 203 S CB -0.290 63.017 63.200 0.179 0.000 0.829 203 S HN 0.252 nan 8.310 nan 0.000 0.467 204 L N 2.339 123.604 121.223 0.071 0.000 2.191 204 L HA 0.067 4.407 4.340 -0.000 0.000 0.212 204 L C 2.144 178.981 176.870 -0.055 0.000 1.103 204 L CA 1.697 56.546 54.840 0.015 0.000 0.769 204 L CB -1.316 40.793 42.059 0.084 0.000 0.908 204 L HN 0.275 nan 8.230 nan 0.000 0.438 205 G N -1.355 107.444 108.800 -0.003 0.000 2.421 205 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.216 205 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.216 205 G C 1.286 176.209 174.900 0.039 0.000 1.171 205 G CA 0.960 46.023 45.100 -0.062 0.000 0.775 205 G HN 0.455 nan 8.290 nan 0.000 0.543 206 Y N 0.628 121.048 120.300 0.200 0.000 2.293 206 Y HA 0.003 4.553 4.550 -0.000 0.000 0.291 206 Y C 2.953 178.948 175.900 0.159 0.000 1.137 206 Y CA -0.111 58.143 58.100 0.257 0.000 1.202 206 Y CB -0.840 37.864 38.460 0.407 0.000 0.990 206 Y HN 0.047 nan 8.280 nan 0.000 0.537 207 V N -0.101 119.901 119.914 0.146 0.000 2.358 207 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 207 V C 2.346 178.174 176.094 -0.444 0.000 1.047 207 V CA 1.427 63.574 62.300 -0.256 0.000 1.035 207 V CB -0.780 30.764 31.823 -0.465 0.000 0.658 207 V HN 0.342 nan 8.190 nan 0.000 0.452 208 L N -1.139 119.948 121.223 -0.226 0.000 1.994 208 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 208 L C 2.636 179.412 176.870 -0.157 0.000 1.071 208 L CA 1.356 56.117 54.840 -0.132 0.000 0.745 208 L CB -0.583 41.447 42.059 -0.048 0.000 0.892 208 L HN 0.282 nan 8.230 nan 0.000 0.431 209 M N -1.103 118.424 119.600 -0.122 0.000 2.279 209 M HA -0.231 4.249 4.480 -0.000 0.000 0.264 209 M C 2.286 178.491 176.300 -0.159 0.000 1.062 209 M CA 1.568 56.743 55.300 -0.208 0.000 1.099 209 M CB -1.173 31.393 32.600 -0.056 0.000 1.394 209 M HN 0.241 nan 8.290 nan 0.000 0.426 210 Y N 0.443 120.609 120.300 -0.223 0.000 2.181 210 Y HA -0.241 4.309 4.550 0.000 0.000 0.288 210 Y C 1.891 177.675 175.900 -0.193 0.000 1.146 210 Y CA 1.616 59.589 58.100 -0.212 0.000 1.164 210 Y CB -0.324 38.007 38.460 -0.216 0.000 0.982 210 Y HN 0.011 nan 8.280 nan 0.000 0.515 211 F N 0.651 120.453 119.950 -0.247 0.000 2.186 211 F HA -0.168 4.359 4.527 0.000 0.000 0.299 211 F C 2.216 177.914 175.800 -0.170 0.000 1.090 211 F CA 1.009 58.729 58.000 -0.465 0.000 1.307 211 F CB -1.072 37.808 39.000 -0.200 0.000 1.019 211 F HN 0.167 nan 8.300 nan 0.000 0.489 212 N N 0.319 118.975 118.700 -0.073 0.000 2.109 212 N HA -0.072 4.668 4.740 -0.000 0.000 0.188 212 N C 2.128 177.507 175.510 -0.218 0.000 1.034 212 N CA 1.073 53.982 53.050 -0.235 0.000 0.846 212 N CB -0.607 37.416 38.487 -0.773 0.000 1.010 212 N HN 0.239 nan 8.380 nan 0.000 0.425 213 L N -0.463 120.574 121.223 -0.310 0.000 2.072 213 L HA 0.027 4.367 4.340 -0.000 0.000 0.205 213 L C 1.775 178.588 176.870 -0.095 0.000 1.079 213 L CA 1.187 55.915 54.840 -0.186 0.000 0.752 213 L CB -0.416 41.510 42.059 -0.222 0.000 0.906 213 L HN 0.357 nan 8.230 nan 0.000 0.436 214 G N -0.404 108.331 108.800 -0.108 0.000 2.254 214 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.225 214 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.225 214 G C 0.296 175.054 174.900 -0.237 0.000 1.003 214 G CA 0.176 45.205 45.100 -0.120 0.000 0.622 214 G HN 0.559 nan 8.290 nan 0.000 0.507 215 S N -0.948 114.631 115.700 -0.202 0.000 2.567 215 S HA 0.758 5.228 4.470 -0.000 0.000 0.270 215 S C -1.030 173.431 174.600 -0.232 0.000 1.152 215 S CA -0.885 57.220 58.200 -0.159 0.000 0.835 215 S CB 2.074 65.193 63.200 -0.134 0.000 1.115 215 S HN 0.851 nan 8.310 nan 0.000 0.459 216 L N 1.422 122.429 121.223 -0.359 0.000 2.331 216 L HA 0.502 4.842 4.340 -0.000 0.000 0.275 216 L C -1.816 174.514 176.870 -0.899 0.000 1.022 216 L CA -2.690 51.681 54.840 -0.781 0.000 0.812 216 L CB 2.035 43.385 42.059 -1.182 0.000 1.257 216 L HN 0.473 nan 8.230 nan 0.000 0.435 217 P HA -0.177 nan 4.420 nan 0.000 0.219 217 P C 0.425 177.584 177.300 -0.235 0.000 1.144 217 P CA 1.570 64.406 63.100 -0.441 0.000 0.806 217 P CB 0.007 31.580 31.700 -0.211 0.000 0.771 218 W N -2.020 119.219 121.300 -0.102 0.000 3.127 218 W HA 0.361 5.021 4.660 0.000 0.000 0.344 218 W C 0.383 176.853 176.519 -0.082 0.000 1.151 218 W CA -0.422 56.861 57.345 -0.104 0.000 1.765 218 W CB -0.989 28.377 29.460 -0.157 0.000 1.085 218 W HN -0.158 nan 8.180 nan 0.000 0.596 219 Q N 1.651 121.300 119.800 -0.252 0.000 2.322 219 Q HA 0.453 4.793 4.340 -0.000 0.000 0.256 219 Q C 0.890 176.847 176.000 -0.071 0.000 0.960 219 Q CA 0.682 56.400 55.803 -0.141 0.000 0.934 219 Q CB 0.795 29.400 28.738 -0.222 0.000 1.200 219 Q HN 0.496 nan 8.270 nan 0.000 0.435 220 G N 3.587 112.380 108.800 -0.012 0.000 2.175 220 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.182 220 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.182 220 G C -0.180 174.727 174.900 0.011 0.000 1.003 220 G CA -0.494 44.603 45.100 -0.004 0.000 0.666 220 G HN 0.573 nan 8.290 nan 0.000 0.506 221 L N 0.874 122.116 121.223 0.031 0.000 2.360 221 L HA 0.421 4.761 4.340 -0.000 0.000 0.276 221 L C 0.706 177.598 176.870 0.036 0.000 1.121 221 L CA -0.432 54.431 54.840 0.038 0.000 0.845 221 L CB 0.716 42.811 42.059 0.060 0.000 1.143 221 L HN -0.069 nan 8.230 nan 0.000 0.452 222 K N 3.017 123.432 120.400 0.026 0.000 2.339 222 K HA 0.630 4.950 4.320 -0.000 0.000 0.286 222 K C -0.404 176.210 176.600 0.023 0.000 1.050 222 K CA 0.168 56.468 56.287 0.022 0.000 0.956 222 K CB 1.192 33.701 32.500 0.014 0.000 0.990 222 K HN 0.704 nan 8.250 nan 0.000 0.475 223 A N 1.759 124.592 122.820 0.021 0.000 2.599 223 A HA 0.679 4.999 4.320 -0.000 0.000 0.294 223 A C -0.340 177.248 177.584 0.007 0.000 1.055 223 A CA -0.163 51.884 52.037 0.015 0.000 0.683 223 A CB 1.021 20.035 19.000 0.022 0.000 1.278 223 A HN 0.576 nan 8.150 nan 0.000 0.412 224 A N 0.187 123.006 122.820 -0.002 0.000 1.909 224 A HA 0.460 4.780 4.320 -0.000 0.000 0.210 224 A C 1.094 178.664 177.584 -0.024 0.000 1.273 224 A CA 1.626 53.658 52.037 -0.008 0.000 0.654 224 A CB -0.769 18.226 19.000 -0.007 0.000 0.945 224 A HN 1.080 nan 8.150 nan 0.000 0.471 225 T N 1.356 115.890 114.554 -0.033 0.000 2.916 225 T HA 0.185 4.535 4.350 -0.000 0.000 0.303 225 T C 0.808 175.445 174.700 -0.105 0.000 1.025 225 T CA 0.004 62.068 62.100 -0.059 0.000 1.142 225 T CB 1.242 70.079 68.868 -0.051 0.000 0.947 225 T HN 0.330 nan 8.240 nan 0.000 0.544 226 K N 1.860 122.160 120.400 -0.167 0.000 2.057 226 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 226 K C 2.448 178.713 176.600 -0.558 0.000 1.049 226 K CA 1.011 57.094 56.287 -0.339 0.000 0.931 226 K CB -0.031 32.252 32.500 -0.362 0.000 0.714 226 K HN 0.421 nan 8.250 nan 0.000 0.440 227 R N 1.362 121.634 120.500 -0.379 0.000 2.148 227 R HA -0.156 4.184 4.340 -0.000 0.000 0.227 227 R C 2.270 178.513 176.300 -0.095 0.000 1.103 227 R CA 1.311 57.253 56.100 -0.263 0.000 0.983 227 R CB 0.043 30.274 30.300 -0.116 0.000 0.874 227 R HN 0.258 nan 8.270 nan 0.000 0.451 228 Q N 0.237 119.988 119.800 -0.082 0.000 2.079 228 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 228 Q C 1.628 177.639 176.000 0.019 0.000 0.974 228 Q CA 1.197 56.990 55.803 -0.018 0.000 0.840 228 Q CB 0.192 28.918 28.738 -0.021 0.000 0.898 228 Q HN 0.116 nan 8.270 nan 0.000 0.430 229 K N 0.145 120.543 120.400 -0.002 0.000 2.001 229 K HA -0.184 4.136 4.320 -0.000 0.000 0.214 229 K C 2.111 178.856 176.600 0.240 0.000 1.050 229 K CA 1.462 57.805 56.287 0.092 0.000 0.934 229 K CB -0.684 31.863 32.500 0.080 0.000 0.718 229 K HN 0.338 nan 8.250 nan 0.000 0.443 230 Y N 1.469 121.799 120.300 0.051 0.000 2.151 230 Y HA -0.205 4.345 4.550 -0.000 0.000 0.284 230 Y C 2.512 178.443 175.900 0.051 0.000 1.166 230 Y CA 1.070 59.216 58.100 0.077 0.000 1.163 230 Y CB -1.069 37.441 38.460 0.084 0.000 0.974 230 Y HN 0.365 nan 8.280 nan 0.000 0.511 231 E N 0.090 120.411 120.200 0.200 0.000 2.058 231 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 231 E C 2.260 178.890 176.600 0.050 0.000 0.997 231 E CA 1.386 57.845 56.400 0.098 0.000 0.801 231 E CB 0.150 29.889 29.700 0.064 0.000 0.746 231 E HN 0.186 nan 8.360 nan 0.000 0.450 232 R N 0.407 120.945 120.500 0.062 0.000 2.066 232 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 232 R C 2.520 178.835 176.300 0.025 0.000 1.131 232 R CA 1.191 57.317 56.100 0.043 0.000 0.955 232 R CB -1.011 29.323 30.300 0.056 0.000 0.851 232 R HN 0.384 nan 8.270 nan 0.000 0.432 233 I N 0.618 121.215 120.570 0.045 0.000 2.163 233 I HA -0.301 3.869 4.170 -0.000 0.000 0.243 233 I C 2.618 178.576 176.117 -0.266 0.000 1.085 233 I CA 1.621 62.918 61.300 -0.004 0.000 1.347 233 I CB -0.472 37.555 38.000 0.045 0.000 1.044 233 I HN 0.153 nan 8.210 nan 0.000 0.408 234 S N 0.343 115.836 115.700 -0.344 0.000 2.370 234 S HA -0.228 4.242 4.470 -0.000 0.000 0.226 234 S C 1.908 176.315 174.600 -0.322 0.000 1.033 234 S CA 1.677 59.534 58.200 -0.572 0.000 1.011 234 S CB -0.244 62.776 63.200 -0.300 0.000 0.852 234 S HN 0.427 nan 8.310 nan 0.000 0.457 235 E N 0.526 120.634 120.200 -0.152 0.000 2.023 235 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 235 E C 2.331 178.888 176.600 -0.071 0.000 1.003 235 E CA 0.984 57.334 56.400 -0.083 0.000 0.809 235 E CB -0.189 29.494 29.700 -0.028 0.000 0.755 235 E HN 0.247 nan 8.360 nan 0.000 0.449 236 K N 1.422 121.804 120.400 -0.031 0.000 2.032 236 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 236 K C 2.045 178.666 176.600 0.034 0.000 1.048 236 K CA 1.262 57.583 56.287 0.056 0.000 0.927 236 K CB -0.258 32.341 32.500 0.165 0.000 0.712 236 K HN -0.014 nan 8.250 nan 0.000 0.441 237 K N -0.010 120.263 120.400 -0.211 0.000 1.991 237 K HA -0.106 4.214 4.320 -0.000 0.000 0.212 237 K C 2.205 178.632 176.600 -0.288 0.000 1.049 237 K CA 1.527 57.468 56.287 -0.576 0.000 0.932 237 K CB -0.098 31.714 32.500 -1.145 0.000 0.717 237 K HN -0.005 nan 8.250 nan 0.000 0.441 238 M N 0.804 120.260 119.600 -0.240 0.000 2.202 238 M HA -0.115 4.365 4.480 -0.000 0.000 0.262 238 M C 1.773 178.047 176.300 -0.043 0.000 1.063 238 M CA 1.497 56.727 55.300 -0.118 0.000 1.097 238 M CB -0.390 32.149 32.600 -0.102 0.000 1.382 238 M HN 0.107 nan 8.290 nan 0.000 0.413 239 S N -0.669 115.015 115.700 -0.026 0.000 2.593 239 S HA 0.036 4.506 4.470 -0.000 0.000 0.217 239 S C 0.636 175.267 174.600 0.051 0.000 0.966 239 S CA 0.125 58.334 58.200 0.015 0.000 0.914 239 S CB 0.038 63.247 63.200 0.016 0.000 0.776 239 S HN 0.341 nan 8.310 nan 0.000 0.523 240 T N 4.720 119.320 114.554 0.076 0.000 2.801 240 T HA 0.343 4.693 4.350 -0.000 0.000 0.306 240 T C -2.666 172.113 174.700 0.133 0.000 1.020 240 T CA -1.407 60.771 62.100 0.131 0.000 0.948 240 T CB 1.053 70.065 68.868 0.240 0.000 0.962 240 T HN -0.007 nan 8.240 nan 0.000 0.465 241 P HA 0.191 nan 4.420 nan 0.000 0.265 241 P C 0.929 178.318 177.300 0.148 0.000 1.193 241 P CA -0.215 62.953 63.100 0.112 0.000 0.765 241 P CB 0.539 32.294 31.700 0.091 0.000 0.823 242 I N 1.294 121.960 120.570 0.161 0.000 2.286 242 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 242 I C 1.899 178.125 176.117 0.180 0.000 1.115 242 I CA 1.464 62.883 61.300 0.199 0.000 1.392 242 I CB -0.410 37.710 38.000 0.201 0.000 1.065 242 I HN 0.383 nan 8.210 nan 0.000 0.418 243 E N 0.721 121.008 120.200 0.146 0.000 2.118 243 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 243 E C 2.224 178.903 176.600 0.132 0.000 0.992 243 E CA 1.092 57.572 56.400 0.133 0.000 0.804 243 E CB -0.165 29.598 29.700 0.104 0.000 0.741 243 E HN 0.283 nan 8.360 nan 0.000 0.458 244 V N 0.565 120.553 119.914 0.123 0.000 2.346 244 V HA -0.166 3.954 4.120 -0.000 0.000 0.244 244 V C 2.337 178.509 176.094 0.131 0.000 1.037 244 V CA 1.279 63.646 62.300 0.113 0.000 1.029 244 V CB -0.490 31.391 31.823 0.096 0.000 0.663 244 V HN 0.304 nan 8.190 nan 0.000 0.454 245 L N 0.183 121.497 121.223 0.152 0.000 1.990 245 L HA -0.270 4.070 4.340 -0.000 0.000 0.213 245 L C 2.053 179.017 176.870 0.157 0.000 1.072 245 L CA 2.325 57.258 54.840 0.154 0.000 0.755 245 L CB -0.313 41.879 42.059 0.222 0.000 0.889 245 L HN 0.449 nan 8.230 nan 0.000 0.432 246 C N -0.045 119.376 119.300 0.201 0.000 2.551 246 C HA 0.065 4.525 4.460 -0.000 0.000 0.284 246 C C 1.152 176.341 174.990 0.333 0.000 1.329 246 C CA -0.760 58.413 59.018 0.259 0.000 1.683 246 C CB -1.805 26.104 27.740 0.282 0.000 1.730 246 C HN 0.234 nan 8.230 nan 0.000 0.591 247 K N 1.174 121.722 120.400 0.247 0.000 2.473 247 K HA 0.232 4.552 4.320 -0.000 0.000 0.277 247 K C 1.361 178.041 176.600 0.133 0.000 1.052 247 K CA 1.261 57.652 56.287 0.172 0.000 1.114 247 K CB -0.103 32.469 32.500 0.119 0.000 0.869 247 K HN 0.617 nan 8.250 nan 0.000 0.481 248 G N 3.045 111.854 108.800 0.015 0.000 2.199 248 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.254 248 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.254 248 G C -0.537 174.130 174.900 -0.388 0.000 0.982 248 G CA 0.105 45.085 45.100 -0.199 0.000 0.632 248 G HN 0.589 nan 8.290 nan 0.000 0.529 249 Y N 0.599 120.954 120.300 0.091 0.000 2.419 249 Y HA 0.564 5.114 4.550 -0.000 0.000 0.328 249 Y C -1.857 174.189 175.900 0.243 0.000 1.162 249 Y CA -2.482 55.698 58.100 0.133 0.000 1.174 249 Y CB 0.947 39.427 38.460 0.034 0.000 1.228 249 Y HN -0.098 nan 8.280 nan 0.000 0.473 250 P HA -0.088 nan 4.420 nan 0.000 0.257 250 P C 0.673 178.201 177.300 0.381 0.000 1.162 250 P CA 0.682 64.002 63.100 0.366 0.000 0.762 250 P CB 0.541 32.479 31.700 0.397 0.000 0.753 251 S N 2.630 118.462 115.700 0.220 0.000 2.421 251 S HA -0.339 4.131 4.470 -0.000 0.000 0.239 251 S C 1.533 176.211 174.600 0.130 0.000 1.054 251 S CA 1.785 60.090 58.200 0.174 0.000 1.035 251 S CB -0.833 62.428 63.200 0.101 0.000 0.840 251 S HN 0.421 nan 8.310 nan 0.000 0.475 252 E N 1.168 121.375 120.200 0.012 0.000 2.136 252 E HA -0.135 4.215 4.350 -0.000 0.000 0.202 252 E C 1.564 178.053 176.600 -0.185 0.000 1.019 252 E CA 1.889 58.150 56.400 -0.233 0.000 0.819 252 E CB -0.647 28.762 29.700 -0.485 0.000 0.739 252 E HN 0.754 nan 8.360 nan 0.000 0.458 253 F N 0.117 120.184 119.950 0.195 0.000 2.134 253 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 253 F C 2.354 178.291 175.800 0.228 0.000 1.097 253 F CA 1.029 59.185 58.000 0.260 0.000 1.264 253 F CB -0.781 38.364 39.000 0.242 0.000 1.001 253 F HN 0.043 nan 8.300 nan 0.000 0.479 254 A N -0.313 122.724 122.820 0.361 0.000 1.933 254 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 254 A C 2.218 179.925 177.584 0.205 0.000 1.175 254 A CA 2.186 54.384 52.037 0.268 0.000 0.628 254 A CB -1.324 17.809 19.000 0.223 0.000 0.814 254 A HN 0.356 nan 8.150 nan 0.000 0.444 255 T N -1.491 113.147 114.554 0.139 0.000 2.746 255 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 255 T C 1.769 176.517 174.700 0.080 0.000 1.039 255 T CA 1.654 63.798 62.100 0.073 0.000 1.142 255 T CB -0.428 68.420 68.868 -0.033 0.000 0.866 255 T HN 0.573 nan 8.240 nan 0.000 0.444 256 Y N 1.768 122.034 120.300 -0.056 0.000 2.089 256 Y HA -0.080 4.470 4.550 -0.000 0.000 0.282 256 Y C 2.088 178.046 175.900 0.097 0.000 1.139 256 Y CA 1.160 59.240 58.100 -0.034 0.000 1.123 256 Y CB -0.628 37.852 38.460 0.034 0.000 0.980 256 Y HN 0.081 nan 8.280 nan 0.000 0.493 257 L N 0.314 121.797 121.223 0.435 0.000 2.042 257 L HA -0.298 4.042 4.340 -0.000 0.000 0.210 257 L C 2.403 179.364 176.870 0.152 0.000 1.076 257 L CA 1.488 56.498 54.840 0.283 0.000 0.749 257 L CB -0.719 41.508 42.059 0.280 0.000 0.893 257 L HN 0.354 nan 8.230 nan 0.000 0.432 258 N N -0.142 118.653 118.700 0.159 0.000 2.069 258 N HA -0.247 4.493 4.740 -0.000 0.000 0.191 258 N C 1.832 177.391 175.510 0.083 0.000 1.031 258 N CA 1.637 54.756 53.050 0.116 0.000 0.852 258 N CB -0.343 38.218 38.487 0.123 0.000 1.018 258 N HN 0.215 nan 8.380 nan 0.000 0.423 259 F N 1.842 121.756 119.950 -0.060 0.000 2.095 259 F HA -0.248 4.279 4.527 0.000 0.000 0.298 259 F C 2.547 178.271 175.800 -0.128 0.000 1.104 259 F CA 1.334 59.275 58.000 -0.098 0.000 1.232 259 F CB -0.444 38.442 39.000 -0.190 0.000 0.987 259 F HN 0.060 nan 8.300 nan 0.000 0.475 260 C N 0.736 120.033 119.300 -0.004 0.000 2.429 260 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 260 C C 2.424 177.362 174.990 -0.088 0.000 1.262 260 C CA 0.867 59.836 59.018 -0.083 0.000 1.733 260 C CB -1.401 26.285 27.740 -0.091 0.000 2.010 260 C HN 0.366 nan 8.230 nan 0.000 0.483 261 R N 1.333 121.810 120.500 -0.039 0.000 2.328 261 R HA -0.018 4.322 4.340 -0.000 0.000 0.206 261 R C 1.477 177.748 176.300 -0.048 0.000 0.990 261 R CA 1.022 57.114 56.100 -0.014 0.000 1.085 261 R CB -0.208 30.114 30.300 0.037 0.000 0.998 261 R HN 0.759 nan 8.270 nan 0.000 0.484 262 S N -1.123 114.499 115.700 -0.130 0.000 2.649 262 S HA 0.172 4.642 4.470 -0.000 0.000 0.246 262 S C 0.582 175.058 174.600 -0.205 0.000 1.057 262 S CA -0.527 57.583 58.200 -0.150 0.000 1.051 262 S CB 0.248 63.350 63.200 -0.163 0.000 1.018 262 S HN 0.033 nan 8.310 nan 0.000 0.569 263 L N 3.134 124.195 121.223 -0.270 0.000 2.490 263 L HA 0.267 4.607 4.340 -0.000 0.000 0.274 263 L C 0.844 177.643 176.870 -0.118 0.000 1.201 263 L CA -0.251 54.437 54.840 -0.254 0.000 0.869 263 L CB 0.302 42.206 42.059 -0.259 0.000 1.123 263 L HN 0.152 nan 8.230 nan 0.000 0.484 264 R N 1.551 121.996 120.500 -0.092 0.000 2.738 264 R HA -0.006 4.334 4.340 -0.000 0.000 0.268 264 R C 0.999 177.314 176.300 0.024 0.000 1.062 264 R CA -0.387 55.703 56.100 -0.016 0.000 1.158 264 R CB 0.349 30.634 30.300 -0.023 0.000 1.046 264 R HN 0.532 nan 8.270 nan 0.000 0.493 265 F N 2.642 122.569 119.950 -0.039 0.000 2.063 265 F HA -0.322 4.205 4.527 0.000 0.000 0.297 265 F C 1.650 177.379 175.800 -0.119 0.000 1.099 265 F CA 2.458 60.455 58.000 -0.006 0.000 1.220 265 F CB -0.097 38.968 39.000 0.109 0.000 0.972 265 F HN 0.654 nan 8.300 nan 0.000 0.487 266 D N -1.212 119.014 120.400 -0.291 0.000 2.325 266 D HA -0.020 4.620 4.640 -0.000 0.000 0.225 266 D C -0.222 175.897 176.300 -0.303 0.000 1.096 266 D CA -0.067 53.550 54.000 -0.640 0.000 0.844 266 D CB -0.855 39.666 40.800 -0.465 0.000 0.925 266 D HN 0.234 nan 8.370 nan 0.000 0.513 267 D N 1.874 122.163 120.400 -0.185 0.000 2.455 267 D HA 0.006 4.646 4.640 -0.000 0.000 0.241 267 D C 0.139 176.396 176.300 -0.071 0.000 1.138 267 D CA 0.263 54.199 54.000 -0.108 0.000 0.877 267 D CB 1.018 41.748 40.800 -0.117 0.000 1.187 267 D HN -0.076 nan 8.370 nan 0.000 0.451 268 K N 3.929 124.318 120.400 -0.019 0.000 2.263 268 K HA 0.279 4.599 4.320 -0.000 0.000 0.282 268 K C -2.592 173.977 176.600 -0.052 0.000 1.089 268 K CA -1.701 54.605 56.287 0.031 0.000 0.907 268 K CB 0.625 33.180 32.500 0.092 0.000 1.148 268 K HN 0.170 nan 8.250 nan 0.000 0.470 269 P HA -0.007 nan 4.420 nan 0.000 0.267 269 P C -0.740 176.243 177.300 -0.528 0.000 1.200 269 P CA -0.068 62.826 63.100 -0.344 0.000 0.772 269 P CB 0.464 31.823 31.700 -0.568 0.000 0.855 270 D N 1.482 121.765 120.400 -0.197 0.000 2.500 270 D HA 0.086 4.726 4.640 -0.000 0.000 0.219 270 D C 0.308 176.494 176.300 -0.190 0.000 1.137 270 D CA -0.276 53.654 54.000 -0.115 0.000 0.946 270 D CB -0.199 40.647 40.800 0.077 0.000 1.022 270 D HN 0.256 nan 8.370 nan 0.000 0.518 271 Y N 0.892 121.232 120.300 0.067 0.000 2.333 271 Y HA -0.139 4.411 4.550 -0.000 0.000 0.290 271 Y C 2.500 178.419 175.900 0.033 0.000 1.144 271 Y CA 0.495 58.619 58.100 0.040 0.000 1.228 271 Y CB -0.242 38.250 38.460 0.054 0.000 0.985 271 Y HN 0.264 nan 8.280 nan 0.000 0.542 272 S N -0.834 114.970 115.700 0.175 0.000 2.371 272 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 272 S C 1.732 176.392 174.600 0.101 0.000 1.029 272 S CA 1.120 59.396 58.200 0.127 0.000 0.978 272 S CB -0.628 62.638 63.200 0.111 0.000 0.833 272 S HN 0.539 nan 8.310 nan 0.000 0.466 273 Y N 2.756 122.990 120.300 -0.110 0.000 2.133 273 Y HA -0.016 4.534 4.550 -0.000 0.000 0.287 273 Y C 1.836 177.590 175.900 -0.244 0.000 1.134 273 Y CA 0.923 58.901 58.100 -0.203 0.000 1.133 273 Y CB -0.938 37.328 38.460 -0.322 0.000 0.987 273 Y HN 0.130 nan 8.280 nan 0.000 0.502 274 L N -0.053 120.925 121.223 -0.409 0.000 2.081 274 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 274 L C 2.695 179.510 176.870 -0.092 0.000 1.080 274 L CA 1.712 56.312 54.840 -0.400 0.000 0.754 274 L CB -0.528 41.387 42.059 -0.240 0.000 0.893 274 L HN 0.181 nan 8.230 nan 0.000 0.433 275 R N -0.673 119.855 120.500 0.046 0.000 2.093 275 R HA -0.138 4.202 4.340 -0.000 0.000 0.224 275 R C 2.256 178.606 176.300 0.082 0.000 1.101 275 R CA 0.790 56.979 56.100 0.149 0.000 0.979 275 R CB -0.158 30.227 30.300 0.141 0.000 0.877 275 R HN 0.234 nan 8.270 nan 0.000 0.441 276 Q N 1.271 121.085 119.800 0.024 0.000 2.170 276 Q HA -0.091 4.249 4.340 -0.000 0.000 0.203 276 Q C 1.912 177.893 176.000 -0.032 0.000 0.976 276 Q CA 1.313 57.136 55.803 0.033 0.000 0.858 276 Q CB -0.236 28.550 28.738 0.081 0.000 0.907 276 Q HN 0.292 nan 8.270 nan 0.000 0.433 277 L N -0.928 120.169 121.223 -0.209 0.000 1.970 277 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 277 L C 2.022 178.706 176.870 -0.310 0.000 1.071 277 L CA 1.573 56.184 54.840 -0.383 0.000 0.751 277 L CB -0.524 41.053 42.059 -0.803 0.000 0.889 277 L HN 0.257 nan 8.230 nan 0.000 0.432 278 F N -0.332 119.582 119.950 -0.060 0.000 2.186 278 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 278 F C 2.681 178.541 175.800 0.099 0.000 1.090 278 F CA 1.060 59.047 58.000 -0.022 0.000 1.307 278 F CB -0.669 38.304 39.000 -0.045 0.000 1.019 278 F HN -0.073 nan 8.300 nan 0.000 0.489 279 R N 0.227 120.875 120.500 0.245 0.000 2.115 279 R HA -0.128 4.212 4.340 -0.000 0.000 0.230 279 R C 1.765 178.229 176.300 0.273 0.000 1.111 279 R CA 1.496 57.744 56.100 0.247 0.000 0.976 279 R CB -0.636 29.758 30.300 0.157 0.000 0.870 279 R HN 0.454 nan 8.270 nan 0.000 0.445 280 N N 0.298 119.104 118.700 0.177 0.000 2.216 280 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 280 N C 1.612 177.219 175.510 0.161 0.000 1.017 280 N CA 0.371 53.520 53.050 0.166 0.000 0.861 280 N CB 0.024 38.560 38.487 0.082 0.000 0.986 280 N HN 0.031 nan 8.380 nan 0.000 0.428 281 L N 0.293 121.598 121.223 0.138 0.000 2.156 281 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 281 L C 1.723 178.666 176.870 0.122 0.000 1.095 281 L CA 1.325 56.227 54.840 0.104 0.000 0.770 281 L CB -0.686 41.446 42.059 0.122 0.000 0.914 281 L HN 0.071 nan 8.230 nan 0.000 0.439 282 F N -0.456 119.571 119.950 0.128 0.000 2.134 282 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 282 F C 2.618 178.447 175.800 0.048 0.000 1.097 282 F CA 2.025 60.126 58.000 0.169 0.000 1.264 282 F CB -0.292 38.818 39.000 0.182 0.000 1.001 282 F HN 0.374 nan 8.300 nan 0.000 0.479 283 H N 0.314 119.483 119.070 0.166 0.000 2.326 283 H HA -0.006 4.550 4.556 -0.000 0.000 0.301 283 H C 2.372 177.639 175.328 -0.102 0.000 1.081 283 H CA 1.971 58.057 56.048 0.063 0.000 1.334 283 H CB -0.229 29.611 29.762 0.131 0.000 1.385 283 H HN 0.125 nan 8.280 nan 0.000 0.504 284 R N -0.137 120.224 120.500 -0.231 0.000 2.152 284 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 284 R C 1.625 177.687 176.300 -0.396 0.000 1.117 284 R CA 1.133 57.043 56.100 -0.318 0.000 0.981 284 R CB 0.103 30.300 30.300 -0.171 0.000 0.870 284 R HN 0.479 nan 8.270 nan 0.000 0.451 285 Q N -0.447 119.014 119.800 -0.566 0.000 2.444 285 Q HA 0.059 4.399 4.340 -0.000 0.000 0.206 285 Q C 0.949 176.426 176.000 -0.871 0.000 0.948 285 Q CA 0.737 56.009 55.803 -0.886 0.000 0.946 285 Q CB 0.825 28.549 28.738 -1.690 0.000 1.027 285 Q HN 0.537 nan 8.270 nan 0.000 0.513 286 G N 1.353 109.806 108.800 -0.577 0.000 2.179 286 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 286 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 286 G C -0.238 174.504 174.900 -0.264 0.000 1.010 286 G CA -0.096 44.798 45.100 -0.345 0.000 0.736 286 G HN 0.221 nan 8.290 nan 0.000 0.513 287 F N 2.059 121.694 119.950 -0.525 0.000 2.495 287 F HA 0.482 5.009 4.527 -0.000 0.000 0.365 287 F C 1.341 176.779 175.800 -0.603 0.000 1.090 287 F CA -0.805 56.691 58.000 -0.840 0.000 1.235 287 F CB 0.895 38.776 39.000 -1.865 0.000 1.119 287 F HN 0.279 nan 8.300 nan 0.000 0.562 288 S N 2.368 117.993 115.700 -0.125 0.000 2.654 288 S HA 0.457 4.927 4.470 -0.000 0.000 0.283 288 S C -0.958 173.657 174.600 0.024 0.000 1.180 288 S CA -0.776 57.439 58.200 0.026 0.000 1.021 288 S CB 0.703 63.924 63.200 0.034 0.000 1.018 288 S HN 0.386 nan 8.310 nan 0.000 0.532 289 Y N 1.948 122.365 120.300 0.195 0.000 2.632 289 Y HA 0.272 4.822 4.550 -0.000 0.000 0.336 289 Y C -0.082 175.791 175.900 -0.045 0.000 1.237 289 Y CA -0.559 57.576 58.100 0.058 0.000 1.595 289 Y CB -0.594 37.868 38.460 0.005 0.000 1.508 289 Y HN 0.720 nan 8.280 nan 0.000 0.480 290 D N -1.124 119.240 120.400 -0.061 0.000 2.342 290 D HA 0.188 4.828 4.640 -0.000 0.000 0.243 290 D C -1.065 175.068 176.300 -0.278 0.000 1.019 290 D CA -0.914 53.035 54.000 -0.085 0.000 0.864 290 D CB 0.838 41.581 40.800 -0.096 0.000 1.315 290 D HN 0.185 nan 8.370 nan 0.000 0.468 291 Y N 0.827 121.014 120.300 -0.190 0.000 2.933 291 Y HA 0.353 4.903 4.550 -0.000 0.000 0.380 291 Y C -0.438 175.229 175.900 -0.387 0.000 1.056 291 Y CA -0.429 57.481 58.100 -0.317 0.000 1.704 291 Y CB 0.448 38.854 38.460 -0.091 0.000 1.558 291 Y HN 0.179 nan 8.280 nan 0.000 0.501 292 V N 1.700 121.362 119.914 -0.419 0.000 2.384 292 V HA 0.334 4.454 4.120 -0.000 0.000 0.287 292 V C -0.298 175.423 176.094 -0.622 0.000 1.020 292 V CA -0.892 61.209 62.300 -0.332 0.000 0.850 292 V CB 0.830 32.527 31.823 -0.210 0.000 0.987 292 V HN 0.120 nan 8.190 nan 0.000 0.436 293 F N 1.302 120.942 119.950 -0.515 0.000 2.572 293 F HA 0.453 4.980 4.527 0.000 0.000 0.342 293 F C 1.482 176.754 175.800 -0.879 0.000 1.064 293 F CA -0.671 56.763 58.000 -0.943 0.000 1.008 293 F CB 0.746 38.655 39.000 -1.818 0.000 1.303 293 F HN 0.393 nan 8.300 nan 0.000 0.492 294 D N 0.555 120.549 120.400 -0.676 0.000 2.127 294 D HA -0.242 4.398 4.640 -0.000 0.000 0.190 294 D C 1.996 178.250 176.300 -0.077 0.000 1.000 294 D CA 2.318 56.137 54.000 -0.301 0.000 0.839 294 D CB -0.506 40.199 40.800 -0.158 0.000 0.955 294 D HN 0.658 nan 8.370 nan 0.000 0.446 295 W N 0.907 122.283 121.300 0.127 0.000 2.389 295 W HA -0.089 4.571 4.660 0.000 0.000 0.267 295 W C 1.455 178.065 176.519 0.152 0.000 1.219 295 W CA 0.725 58.180 57.345 0.184 0.000 1.189 295 W CB -1.396 28.114 29.460 0.084 0.000 1.129 295 W HN -0.046 nan 8.180 nan 0.000 0.581 296 N N 0.356 119.100 118.700 0.073 0.000 2.463 296 N HA 0.042 4.782 4.740 -0.000 0.000 0.181 296 N C 1.503 177.053 175.510 0.068 0.000 1.078 296 N CA 0.723 53.832 53.050 0.098 0.000 0.902 296 N CB -0.206 38.289 38.487 0.015 0.000 0.970 296 N HN 0.186 nan 8.380 nan 0.000 0.451 297 M N 0.421 120.050 119.600 0.048 0.000 2.428 297 M HA 0.181 4.661 4.480 -0.000 0.000 0.239 297 M C -0.020 176.327 176.300 0.078 0.000 1.121 297 M CA 0.218 55.540 55.300 0.035 0.000 1.019 297 M CB 0.404 32.999 32.600 -0.009 0.000 1.485 297 M HN 0.056 nan 8.290 nan 0.000 0.484 298 L N 0.000 121.314 121.223 0.151 0.000 2.949 298 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 298 L CA 0.000 54.937 54.840 0.161 0.000 0.813 298 L CB 0.000 42.220 42.059 0.269 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502