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 2nwl_1_C DATA FIRST_RESID 10 DATA SEQUENCE YPVLIKILIG LILGAIVGLI LGHYGYAHAV HTYVKPFGDL FVRLLKMLVM DATA SEQUENCE PIVFASLVVG AASISPARLG RVGVKIVVYY LLTSAFAVTL GIIMARLFNP DATA SEQUENCE GAGIHLAVGG QQFQXXXXPP LVHILLDIVP TNPFGALANG QVLPTIFFAI DATA SEQUENCE ILGIAITYLM NSENEKVRKS AETLLDAING LAEAMYKIVN GVMQYAPIGV DATA SEQUENCE FALIAYVMAE QGVHVVGELA KVTAAVYVGL TLQILLVYFV LLKIYGIDPI DATA SEQUENCE SFIKHAKDAM LTAFVTRSSS GTLPVTMRVA KEMGISEGIY SFTLPLGATI DATA SEQUENCE NMDGTALYQG VCTFFIANAL GSHLTVGQQL TIVLTAVLAS IGTAGVPGAG DATA SEQUENCE AIMLAMVLHS VGLPLTDPNV AAAYAMILGI DAILDMGRTM VNVTGDLTGT DATA SEQUENCE AIVAKTE 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 10 Y HA 0.000 nan 4.550 nan 0.000 0.201 10 Y C 0.000 175.882 175.900 -0.029 0.000 1.272 10 Y CA 0.000 58.080 58.100 -0.034 0.000 1.940 10 Y CB 0.000 38.437 38.460 -0.039 0.000 1.050 11 P HA 0.531 nan 4.420 nan 0.000 0.321 11 P C 0.383 177.756 177.300 0.122 0.000 1.338 11 P CA -0.005 63.151 63.100 0.093 0.000 0.764 11 P CB -0.230 31.499 31.700 0.047 0.000 1.641 12 V N -0.618 119.332 119.914 0.060 0.000 3.751 12 V HA 0.067 4.185 4.120 -0.002 0.000 0.279 12 V C 1.099 177.206 176.094 0.021 0.000 1.010 12 V CA -0.167 62.159 62.300 0.043 0.000 1.015 12 V CB -0.549 31.283 31.823 0.016 0.000 1.240 12 V HN 0.369 nan 8.190 nan 0.000 0.438 13 L N 1.415 122.637 121.223 -0.001 0.000 2.672 13 L HA 0.173 4.511 4.340 -0.002 0.000 0.236 13 L C 1.662 178.511 176.870 -0.035 0.000 1.186 13 L CA 0.828 55.650 54.840 -0.030 0.000 0.977 13 L CB -0.572 41.469 42.059 -0.030 0.000 1.203 13 L HN 0.834 nan 8.230 nan 0.000 0.448 14 I N -1.417 119.138 120.570 -0.026 0.000 3.810 14 I HA 0.106 4.274 4.170 -0.002 0.000 0.322 14 I C 2.298 178.394 176.117 -0.035 0.000 1.288 14 I CA 0.994 62.278 61.300 -0.027 0.000 1.143 14 I CB -1.107 36.883 38.000 -0.017 0.000 1.012 14 I HN 0.339 nan 8.210 nan 0.000 0.423 15 K N 0.212 120.583 120.400 -0.048 0.000 2.439 15 K HA 0.077 4.395 4.320 -0.002 0.000 0.197 15 K C 1.719 178.269 176.600 -0.084 0.000 1.041 15 K CA 1.370 57.617 56.287 -0.068 0.000 0.970 15 K CB -0.765 31.678 32.500 -0.095 0.000 0.773 15 K HN 0.693 nan 8.250 nan 0.000 0.479 16 I N 0.615 121.137 120.570 -0.081 0.000 2.202 16 I HA -0.184 3.985 4.170 -0.002 0.000 0.242 16 I C 2.117 178.207 176.117 -0.046 0.000 1.091 16 I CA 0.752 62.005 61.300 -0.079 0.000 1.368 16 I CB -0.003 37.956 38.000 -0.069 0.000 1.058 16 I HN 0.175 nan 8.210 nan 0.000 0.410 17 L N 0.086 121.287 121.223 -0.038 0.000 2.056 17 L HA -0.148 4.190 4.340 -0.002 0.000 0.207 17 L C 2.889 179.750 176.870 -0.014 0.000 1.078 17 L CA 2.137 56.960 54.840 -0.028 0.000 0.749 17 L CB -1.774 40.268 42.059 -0.029 0.000 0.901 17 L HN 0.335 nan 8.230 nan 0.000 0.433 18 I N -0.587 119.972 120.570 -0.018 0.000 2.361 18 I HA -0.073 4.096 4.170 -0.002 0.000 0.251 18 I C 2.514 178.641 176.117 0.017 0.000 1.133 18 I CA 1.921 63.216 61.300 -0.009 0.000 1.413 18 I CB -1.638 36.346 38.000 -0.026 0.000 1.073 18 I HN 0.317 nan 8.210 nan 0.000 0.424 19 G N -0.523 108.286 108.800 0.016 0.000 2.453 19 G HA2 0.001 3.960 3.960 -0.002 0.000 0.215 19 G HA3 0.001 3.960 3.960 -0.002 0.000 0.215 19 G C 1.644 176.635 174.900 0.151 0.000 1.147 19 G CA 0.970 46.132 45.100 0.103 0.000 0.802 19 G HN 0.620 nan 8.290 nan 0.000 0.535 20 L N 0.752 122.008 121.223 0.056 0.000 2.027 20 L HA 0.080 4.418 4.340 -0.002 0.000 0.206 20 L C 2.497 179.385 176.870 0.029 0.000 1.074 20 L CA 1.390 56.251 54.840 0.035 0.000 0.745 20 L CB -0.277 41.784 42.059 0.004 0.000 0.898 20 L HN 0.053 nan 8.230 nan 0.000 0.433 21 I N -0.601 119.984 120.570 0.024 0.000 2.202 21 I HA -0.243 3.926 4.170 -0.002 0.000 0.242 21 I C 2.543 178.685 176.117 0.042 0.000 1.091 21 I CA 1.313 62.624 61.300 0.018 0.000 1.368 21 I CB -1.218 36.786 38.000 0.007 0.000 1.058 21 I HN 0.346 nan 8.210 nan 0.000 0.410 22 L N 1.337 122.614 121.223 0.089 0.000 2.046 22 L HA -0.084 4.254 4.340 -0.002 0.000 0.208 22 L C 2.432 179.400 176.870 0.162 0.000 1.077 22 L CA 2.126 57.058 54.840 0.154 0.000 0.747 22 L CB -1.030 41.155 42.059 0.209 0.000 0.896 22 L HN 0.217 nan 8.230 nan 0.000 0.432 23 G N -1.457 107.395 108.800 0.086 0.000 2.408 23 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.217 23 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.217 23 G C 1.601 176.370 174.900 -0.217 0.000 1.150 23 G CA 0.672 45.552 45.100 -0.368 0.000 0.776 23 G HN 0.590 nan 8.290 nan 0.000 0.542 24 A N 0.495 123.269 122.820 -0.077 0.000 1.902 24 A HA 0.065 4.384 4.320 -0.002 0.000 0.217 24 A C 2.337 179.903 177.584 -0.029 0.000 1.181 24 A CA 1.373 53.387 52.037 -0.039 0.000 0.623 24 A CB -0.312 18.685 19.000 -0.004 0.000 0.818 24 A HN 0.295 nan 8.150 nan 0.000 0.443 25 I N -0.747 119.816 120.570 -0.012 0.000 2.163 25 I HA -0.159 4.009 4.170 -0.002 0.000 0.240 25 I C 2.441 178.562 176.117 0.007 0.000 1.081 25 I CA 1.039 62.341 61.300 0.004 0.000 1.353 25 I CB -0.341 37.668 38.000 0.016 0.000 1.054 25 I HN 0.121 nan 8.210 nan 0.000 0.407 26 V N 0.675 120.594 119.914 0.008 0.000 2.332 26 V HA -0.253 3.866 4.120 -0.002 0.000 0.248 26 V C 2.455 178.545 176.094 -0.007 0.000 1.055 26 V CA 2.140 64.451 62.300 0.019 0.000 1.038 26 V CB -1.537 30.338 31.823 0.087 0.000 0.651 26 V HN 0.592 nan 8.190 nan 0.000 0.450 27 G N -0.396 108.367 108.800 -0.063 0.000 2.484 27 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.215 27 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.215 27 G C 1.514 176.431 174.900 0.028 0.000 1.219 27 G CA 0.992 46.074 45.100 -0.030 0.000 0.791 27 G HN 0.377 nan 8.290 nan 0.000 0.550 28 L N 0.934 122.168 121.223 0.018 0.000 2.081 28 L HA -0.064 4.275 4.340 -0.002 0.000 0.212 28 L C 2.782 179.712 176.870 0.099 0.000 1.080 28 L CA 1.275 56.141 54.840 0.043 0.000 0.754 28 L CB -0.557 41.513 42.059 0.017 0.000 0.893 28 L HN 0.314 nan 8.230 nan 0.000 0.433 29 I N -1.618 119.010 120.570 0.098 0.000 2.142 29 I HA -0.346 3.822 4.170 -0.002 0.000 0.240 29 I C 2.373 178.654 176.117 0.273 0.000 1.078 29 I CA 1.279 62.675 61.300 0.161 0.000 1.343 29 I CB -0.307 37.733 38.000 0.068 0.000 1.046 29 I HN 0.194 nan 8.210 nan 0.000 0.405 30 L N 0.347 121.683 121.223 0.189 0.000 2.083 30 L HA -0.155 4.184 4.340 -0.002 0.000 0.209 30 L C 2.511 179.569 176.870 0.314 0.000 1.083 30 L CA 1.563 56.551 54.840 0.247 0.000 0.752 30 L CB -0.835 41.322 42.059 0.163 0.000 0.899 30 L HN 0.341 nan 8.230 nan 0.000 0.433 31 G N -2.281 106.652 108.800 0.222 0.000 2.484 31 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.218 31 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.218 31 G C 1.500 176.482 174.900 0.136 0.000 1.130 31 G CA 0.193 45.391 45.100 0.164 0.000 0.784 31 G HN 0.417 nan 8.290 nan 0.000 0.543 32 H N -0.597 118.537 119.070 0.106 0.000 2.462 32 H HA 0.026 4.581 4.556 -0.002 0.000 0.292 32 H C 0.686 175.965 175.328 -0.082 0.000 1.049 32 H CA 0.678 56.726 56.048 0.000 0.000 1.334 32 H CB 0.212 29.983 29.762 0.016 0.000 1.404 32 H HN 0.408 nan 8.280 nan 0.000 0.544 33 Y N 0.021 120.370 120.300 0.082 0.000 2.583 33 Y HA 0.226 4.775 4.550 -0.002 0.000 0.294 33 Y C 1.637 177.416 175.900 -0.202 0.000 1.170 33 Y CA 0.421 58.530 58.100 0.015 0.000 1.265 33 Y CB 0.283 38.864 38.460 0.202 0.000 1.119 33 Y HN 0.382 nan 8.280 nan 0.000 0.522 34 G N -0.695 108.044 108.800 -0.101 0.000 2.155 34 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.257 34 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.257 34 G C 0.133 174.911 174.900 -0.203 0.000 0.983 34 G CA 0.051 45.033 45.100 -0.196 0.000 0.676 34 G HN 0.568 nan 8.290 nan 0.000 0.528 35 Y N 0.228 120.606 120.300 0.131 0.000 2.882 35 Y HA 0.500 5.048 4.550 -0.003 0.000 0.361 35 Y C 2.205 178.207 175.900 0.169 0.000 1.058 35 Y CA 0.202 58.387 58.100 0.142 0.000 1.575 35 Y CB 0.146 38.679 38.460 0.121 0.000 1.383 35 Y HN 0.333 nan 8.280 nan 0.000 0.515 36 A N -0.698 122.280 122.820 0.264 0.000 1.933 36 A HA -0.225 4.093 4.320 -0.002 0.000 0.218 36 A C 1.499 179.288 177.584 0.341 0.000 1.175 36 A CA 1.749 53.941 52.037 0.259 0.000 0.628 36 A CB -0.402 18.720 19.000 0.203 0.000 0.814 36 A HN 0.584 nan 8.150 nan 0.000 0.444 37 H N -1.047 118.164 119.070 0.235 0.000 2.535 37 H HA 0.331 4.886 4.556 -0.003 0.000 0.273 37 H C 2.211 177.736 175.328 0.328 0.000 0.983 37 H CA 0.762 56.965 56.048 0.260 0.000 1.238 37 H CB 0.064 29.928 29.762 0.169 0.000 1.412 37 H HN 0.491 nan 8.280 nan 0.000 0.562 38 A N -0.159 122.915 122.820 0.425 0.000 1.929 38 A HA -0.078 4.240 4.320 -0.002 0.000 0.216 38 A C 2.395 180.178 177.584 0.333 0.000 1.176 38 A CA 1.352 53.600 52.037 0.353 0.000 0.628 38 A CB -0.576 18.575 19.000 0.252 0.000 0.816 38 A HN 0.240 nan 8.150 nan 0.000 0.444 39 V N -0.307 119.793 119.914 0.311 0.000 2.379 39 V HA -0.237 3.881 4.120 -0.002 0.000 0.245 39 V C 2.501 178.762 176.094 0.279 0.000 1.044 39 V CA 1.998 64.471 62.300 0.289 0.000 1.036 39 V CB -1.017 30.977 31.823 0.284 0.000 0.664 39 V HN 0.778 nan 8.190 nan 0.000 0.453 40 H N 0.741 119.919 119.070 0.180 0.000 2.319 40 H HA -0.190 4.365 4.556 -0.003 0.000 0.299 40 H C 2.149 177.421 175.328 -0.093 0.000 1.092 40 H CA 2.286 58.288 56.048 -0.077 0.000 1.302 40 H CB -0.093 29.571 29.762 -0.164 0.000 1.373 40 H HN 0.523 nan 8.280 nan 0.000 0.497 41 T N -1.564 113.049 114.554 0.098 0.000 3.055 41 T HA -0.043 4.305 4.350 -0.002 0.000 0.265 41 T C 1.295 175.880 174.700 -0.193 0.000 1.111 41 T CA 0.757 62.841 62.100 -0.026 0.000 1.118 41 T CB -0.081 68.864 68.868 0.129 0.000 0.909 41 T HN 0.280 nan 8.240 nan 0.000 0.501 42 Y N -0.964 119.333 120.300 -0.005 0.000 2.701 42 Y HA 0.219 4.768 4.550 -0.002 0.000 0.275 42 Y C 2.436 178.401 175.900 0.108 0.000 1.133 42 Y CA -0.118 58.010 58.100 0.045 0.000 1.241 42 Y CB 0.732 39.254 38.460 0.104 0.000 1.389 42 Y HN 0.038 nan 8.280 nan 0.000 0.486 43 V N 0.006 120.095 119.914 0.292 0.000 2.575 43 V HA -0.037 4.082 4.120 -0.002 0.000 0.242 43 V C 2.393 178.610 176.094 0.204 0.000 1.045 43 V CA 1.850 64.353 62.300 0.340 0.000 1.065 43 V CB -1.129 30.861 31.823 0.279 0.000 0.717 43 V HN 0.301 nan 8.190 nan 0.000 0.467 44 K N 0.895 121.294 120.400 -0.001 0.000 2.103 44 K HA -0.170 4.148 4.320 -0.002 0.000 0.207 44 K C 0.396 176.901 176.600 -0.158 0.000 1.048 44 K CA 2.200 58.395 56.287 -0.153 0.000 0.930 44 K CB -2.494 29.695 32.500 -0.519 0.000 0.716 44 K HN 0.571 nan 8.250 nan 0.000 0.444 45 P HA -0.083 nan 4.420 nan 0.000 0.218 45 P C 0.925 178.098 177.300 -0.212 0.000 1.148 45 P CA 0.826 63.742 63.100 -0.308 0.000 0.822 45 P CB -0.124 31.282 31.700 -0.491 0.000 0.784 46 F N -1.024 118.979 119.950 0.089 0.000 2.325 46 F HA 0.033 4.559 4.527 -0.002 0.000 0.299 46 F C 2.494 178.442 175.800 0.247 0.000 1.090 46 F CA 1.037 59.161 58.000 0.206 0.000 1.392 46 F CB -1.023 38.092 39.000 0.191 0.000 1.053 46 F HN -0.048 nan 8.300 nan 0.000 0.521 47 G N -0.589 108.393 108.800 0.303 0.000 2.408 47 G HA2 -0.162 3.796 3.960 -0.002 0.000 0.215 47 G HA3 -0.162 3.796 3.960 -0.002 0.000 0.215 47 G C 1.278 176.333 174.900 0.259 0.000 1.156 47 G CA 0.637 45.895 45.100 0.263 0.000 0.793 47 G HN 0.163 nan 8.290 nan 0.000 0.535 48 D N 0.222 120.700 120.400 0.130 0.000 2.144 48 D HA -0.070 4.569 4.640 -0.002 0.000 0.200 48 D C 2.415 178.770 176.300 0.092 0.000 0.978 48 D CA 0.376 54.412 54.000 0.061 0.000 0.833 48 D CB -0.199 40.573 40.800 -0.048 0.000 0.961 48 D HN 0.217 nan 8.370 nan 0.000 0.470 49 L N 0.374 121.677 121.223 0.134 0.000 2.042 49 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 49 L C 2.093 179.082 176.870 0.198 0.000 1.076 49 L CA 1.444 56.350 54.840 0.111 0.000 0.749 49 L CB -0.780 41.331 42.059 0.086 0.000 0.893 49 L HN -0.063 nan 8.230 nan 0.000 0.432 50 F N -0.503 119.614 119.950 0.278 0.000 2.069 50 F HA -0.216 4.309 4.527 -0.002 0.000 0.298 50 F C 2.197 178.079 175.800 0.136 0.000 1.113 50 F CA 2.140 60.320 58.000 0.299 0.000 1.214 50 F CB -0.844 38.351 39.000 0.326 0.000 0.978 50 F HN -0.036 nan 8.300 nan 0.000 0.474 51 V N 1.248 121.140 119.914 -0.037 0.000 2.287 51 V HA -0.304 3.815 4.120 -0.002 0.000 0.248 51 V C 2.683 178.693 176.094 -0.140 0.000 1.053 51 V CA 2.041 64.240 62.300 -0.170 0.000 1.027 51 V CB -0.858 30.942 31.823 -0.039 0.000 0.646 51 V HN 0.248 nan 8.190 nan 0.000 0.447 52 R N -0.102 120.360 120.500 -0.064 0.000 2.133 52 R HA -0.198 4.141 4.340 -0.002 0.000 0.245 52 R C 2.271 178.524 176.300 -0.079 0.000 1.137 52 R CA 1.889 57.953 56.100 -0.060 0.000 0.947 52 R CB -1.093 29.182 30.300 -0.041 0.000 0.865 52 R HN 0.468 nan 8.270 nan 0.000 0.437 53 L N 0.476 121.649 121.223 -0.083 0.000 2.083 53 L HA -0.172 4.167 4.340 -0.002 0.000 0.209 53 L C 2.511 179.315 176.870 -0.111 0.000 1.083 53 L CA 1.048 55.841 54.840 -0.078 0.000 0.752 53 L CB -0.375 41.662 42.059 -0.038 0.000 0.899 53 L HN 0.152 nan 8.230 nan 0.000 0.433 54 L N -0.773 120.329 121.223 -0.201 0.000 2.156 54 L HA -0.144 4.194 4.340 -0.002 0.000 0.208 54 L C 2.659 179.452 176.870 -0.127 0.000 1.095 54 L CA 0.815 55.535 54.840 -0.200 0.000 0.770 54 L CB -0.492 41.364 42.059 -0.339 0.000 0.914 54 L HN 0.195 nan 8.230 nan 0.000 0.439 55 K N 0.102 120.434 120.400 -0.114 0.000 2.057 55 K HA -0.197 4.121 4.320 -0.002 0.000 0.207 55 K C 2.036 178.603 176.600 -0.054 0.000 1.049 55 K CA 1.456 57.699 56.287 -0.074 0.000 0.931 55 K CB -0.426 32.035 32.500 -0.064 0.000 0.714 55 K HN 0.342 nan 8.250 nan 0.000 0.440 56 M N 1.080 120.647 119.600 -0.055 0.000 2.106 56 M HA -0.191 4.287 4.480 -0.002 0.000 0.259 56 M C 1.716 177.995 176.300 -0.034 0.000 1.068 56 M CA 1.663 56.939 55.300 -0.040 0.000 1.100 56 M CB -0.089 32.487 32.600 -0.041 0.000 1.351 56 M HN 0.038 nan 8.290 nan 0.000 0.404 57 L N -0.733 120.463 121.223 -0.045 0.000 2.418 57 L HA -0.058 4.280 4.340 -0.002 0.000 0.218 57 L C 2.269 179.113 176.870 -0.042 0.000 1.125 57 L CA -0.014 54.798 54.840 -0.047 0.000 0.835 57 L CB -0.697 41.324 42.059 -0.064 0.000 0.953 57 L HN 0.188 nan 8.230 nan 0.000 0.454 58 V N -0.180 119.714 119.914 -0.034 0.000 2.220 58 V HA -0.325 3.794 4.120 -0.002 0.000 0.246 58 V C 2.679 178.780 176.094 0.011 0.000 1.049 58 V CA 1.762 64.052 62.300 -0.018 0.000 1.003 58 V CB -0.436 31.378 31.823 -0.015 0.000 0.634 58 V HN 0.339 nan 8.190 nan 0.000 0.444 59 M N -0.597 119.015 119.600 0.019 0.000 2.065 59 M HA -0.100 4.379 4.480 -0.002 0.000 0.259 59 M C 0.282 176.638 176.300 0.092 0.000 1.069 59 M CA 2.180 57.509 55.300 0.048 0.000 1.110 59 M CB -2.675 29.939 32.600 0.023 0.000 1.328 59 M HN 0.283 nan 8.290 nan 0.000 0.405 60 P HA -0.077 nan 4.420 nan 0.000 0.216 60 P C 1.952 179.310 177.300 0.098 0.000 1.153 60 P CA 1.120 64.289 63.100 0.115 0.000 0.848 60 P CB -0.067 31.670 31.700 0.062 0.000 0.787 61 I N -1.024 119.549 120.570 0.004 0.000 2.315 61 I HA -0.188 3.981 4.170 -0.002 0.000 0.248 61 I C 1.883 177.995 176.117 -0.008 0.000 1.117 61 I CA 1.200 62.452 61.300 -0.081 0.000 1.404 61 I CB -0.062 37.802 38.000 -0.226 0.000 1.071 61 I HN -0.208 nan 8.210 nan 0.000 0.419 62 V N 0.553 120.499 119.914 0.054 0.000 2.283 62 V HA -0.287 3.832 4.120 -0.002 0.000 0.243 62 V C 2.137 178.309 176.094 0.130 0.000 1.039 62 V CA 2.016 64.370 62.300 0.089 0.000 1.016 62 V CB -0.733 31.151 31.823 0.101 0.000 0.650 62 V HN 0.474 nan 8.190 nan 0.000 0.449 63 F N 1.742 121.716 119.950 0.040 0.000 2.026 63 F HA -0.193 4.333 4.527 -0.002 0.000 0.296 63 F C 2.317 178.141 175.800 0.040 0.000 1.133 63 F CA 1.885 59.919 58.000 0.057 0.000 1.188 63 F CB -0.928 38.117 39.000 0.074 0.000 0.968 63 F HN 0.067 nan 8.300 nan 0.000 0.476 64 A N -0.357 122.376 122.820 -0.144 0.000 1.908 64 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 64 A C 2.322 179.789 177.584 -0.195 0.000 1.181 64 A CA 2.190 54.066 52.037 -0.267 0.000 0.627 64 A CB -1.363 17.628 19.000 -0.014 0.000 0.818 64 A HN 0.493 nan 8.150 nan 0.000 0.445 65 S N -0.767 114.888 115.700 -0.075 0.000 2.423 65 S HA -0.079 4.390 4.470 -0.002 0.000 0.231 65 S C 1.708 176.243 174.600 -0.109 0.000 1.014 65 S CA 1.254 59.436 58.200 -0.029 0.000 0.965 65 S CB -0.230 63.017 63.200 0.078 0.000 0.785 65 S HN 0.448 nan 8.310 nan 0.000 0.495 66 L N 1.478 122.626 121.223 -0.126 0.000 2.270 66 L HA 0.174 4.512 4.340 -0.002 0.000 0.210 66 L C 2.002 178.759 176.870 -0.188 0.000 1.104 66 L CA 1.123 55.894 54.840 -0.116 0.000 0.804 66 L CB -0.539 41.503 42.059 -0.028 0.000 0.937 66 L HN 0.088 nan 8.230 nan 0.000 0.450 67 V N -1.155 118.576 119.914 -0.304 0.000 2.358 67 V HA -0.223 3.895 4.120 -0.002 0.000 0.246 67 V C 2.425 178.389 176.094 -0.217 0.000 1.047 67 V CA 1.656 63.758 62.300 -0.330 0.000 1.035 67 V CB -0.466 31.048 31.823 -0.514 0.000 0.658 67 V HN 0.292 nan 8.190 nan 0.000 0.452 68 V N 1.008 120.812 119.914 -0.184 0.000 2.667 68 V HA -0.089 4.030 4.120 -0.002 0.000 0.252 68 V C 2.604 178.626 176.094 -0.119 0.000 1.065 68 V CA 1.761 63.987 62.300 -0.123 0.000 1.083 68 V CB -1.296 30.477 31.823 -0.084 0.000 0.692 68 V HN 0.604 nan 8.190 nan 0.000 0.468 69 G N 0.172 108.888 108.800 -0.139 0.000 2.448 69 G HA2 -0.134 3.824 3.960 -0.002 0.000 0.219 69 G HA3 -0.134 3.824 3.960 -0.002 0.000 0.219 69 G C 1.232 176.058 174.900 -0.123 0.000 1.127 69 G CA 0.658 45.674 45.100 -0.140 0.000 0.766 69 G HN 0.641 nan 8.290 nan 0.000 0.552 70 A N 0.510 123.251 122.820 -0.131 0.000 2.728 70 A HA 0.683 5.002 4.320 -0.002 0.000 0.258 70 A C 1.997 179.524 177.584 -0.095 0.000 1.454 70 A CA 0.949 52.912 52.037 -0.123 0.000 1.146 70 A CB -0.462 18.452 19.000 -0.144 0.000 0.985 70 A HN 0.492 nan 8.150 nan 0.000 0.603 71 A N 0.279 123.046 122.820 -0.087 0.000 1.903 71 A HA 0.200 4.519 4.320 -0.002 0.000 0.213 71 A C 1.750 179.296 177.584 -0.064 0.000 1.185 71 A CA 0.963 52.958 52.037 -0.070 0.000 0.628 71 A CB -0.699 18.263 19.000 -0.064 0.000 0.830 71 A HN 0.990 nan 8.150 nan 0.000 0.446 72 S N -0.261 115.399 115.700 -0.066 0.000 2.580 72 S HA 0.367 4.836 4.470 -0.002 0.000 0.266 72 S C 0.242 174.806 174.600 -0.061 0.000 1.354 72 S CA -0.601 57.564 58.200 -0.059 0.000 1.008 72 S CB -0.136 63.031 63.200 -0.056 0.000 0.898 72 S HN 0.331 nan 8.310 nan 0.000 0.555 73 I N 2.671 123.209 120.570 -0.053 0.000 2.906 73 I HA -0.109 4.060 4.170 -0.002 0.000 0.301 73 I C 1.808 177.896 176.117 -0.049 0.000 1.221 73 I CA 0.267 61.537 61.300 -0.050 0.000 1.435 73 I CB 0.240 38.215 38.000 -0.042 0.000 1.345 73 I HN 0.974 nan 8.210 nan 0.000 0.558 74 S N 7.925 123.608 115.700 -0.029 0.000 2.338 74 S HA -0.033 4.435 4.470 -0.002 0.000 0.218 74 S C -0.449 174.134 174.600 -0.027 0.000 1.032 74 S CA 1.227 59.419 58.200 -0.013 0.000 0.999 74 S CB -0.652 62.600 63.200 0.087 0.000 0.905 74 S HN 0.565 nan 8.310 nan 0.000 0.439 75 P HA 0.090 nan 4.420 nan 0.000 0.211 75 P C 0.986 178.269 177.300 -0.028 0.000 1.179 75 P CA 1.574 64.666 63.100 -0.012 0.000 0.910 75 P CB -0.410 31.290 31.700 0.000 0.000 0.785 76 A N -1.060 121.743 122.820 -0.027 0.000 2.645 76 A HA 0.184 4.503 4.320 -0.002 0.000 0.245 76 A C 1.235 178.792 177.584 -0.045 0.000 1.758 76 A CA 0.321 52.341 52.037 -0.028 0.000 0.850 76 A CB -0.462 18.526 19.000 -0.020 0.000 1.656 76 A HN 0.017 nan 8.150 nan 0.000 0.641 77 R N -2.375 118.103 120.500 -0.037 0.000 3.789 77 R HA -0.270 4.069 4.340 -0.002 0.000 0.418 77 R C 1.511 177.768 176.300 -0.071 0.000 0.309 77 R CA 1.818 57.892 56.100 -0.044 0.000 1.202 77 R CB -2.339 27.930 30.300 -0.051 0.000 0.845 77 R HN 0.589 nan 8.270 nan 0.000 0.543 78 L N 0.755 121.899 121.223 -0.132 0.000 2.030 78 L HA -0.230 4.109 4.340 -0.002 0.000 0.222 78 L C 2.597 179.340 176.870 -0.212 0.000 1.082 78 L CA 2.840 57.523 54.840 -0.261 0.000 0.785 78 L CB -2.003 39.873 42.059 -0.305 0.000 0.895 78 L HN 0.764 nan 8.230 nan 0.000 0.439 79 G N -1.383 107.344 108.800 -0.121 0.000 2.453 79 G HA2 -0.329 3.629 3.960 -0.002 0.000 0.215 79 G HA3 -0.329 3.629 3.960 -0.002 0.000 0.215 79 G C 1.870 176.756 174.900 -0.023 0.000 1.201 79 G CA 1.903 46.965 45.100 -0.063 0.000 0.784 79 G HN 0.450 nan 8.290 nan 0.000 0.545 80 R N 0.058 120.548 120.500 -0.018 0.000 2.070 80 R HA 0.130 4.469 4.340 -0.002 0.000 0.233 80 R C 2.760 179.072 176.300 0.020 0.000 1.137 80 R CA 1.694 57.797 56.100 0.004 0.000 0.945 80 R CB -1.453 28.848 30.300 0.001 0.000 0.845 80 R HN 0.394 nan 8.270 nan 0.000 0.430 81 V N 0.616 120.542 119.914 0.021 0.000 2.380 81 V HA -0.158 3.960 4.120 -0.002 0.000 0.251 81 V C 2.514 178.694 176.094 0.142 0.000 1.063 81 V CA 2.487 64.826 62.300 0.064 0.000 1.055 81 V CB -0.867 31.009 31.823 0.088 0.000 0.657 81 V HN 0.742 nan 8.190 nan 0.000 0.455 82 G N -0.831 108.072 108.800 0.172 0.000 2.453 82 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.215 82 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.215 82 G C 1.668 176.662 174.900 0.157 0.000 1.201 82 G CA 1.247 46.529 45.100 0.304 0.000 0.784 82 G HN 0.419 nan 8.290 nan 0.000 0.545 83 V N 0.920 120.888 119.914 0.090 0.000 2.287 83 V HA -0.211 3.907 4.120 -0.002 0.000 0.248 83 V C 2.808 178.929 176.094 0.046 0.000 1.053 83 V CA 2.386 64.724 62.300 0.065 0.000 1.027 83 V CB -0.536 31.316 31.823 0.049 0.000 0.646 83 V HN 0.350 nan 8.190 nan 0.000 0.447 84 K N -0.512 119.908 120.400 0.033 0.000 2.009 84 K HA -0.208 4.110 4.320 -0.002 0.000 0.210 84 K C 2.103 178.683 176.600 -0.032 0.000 1.049 84 K CA 1.965 58.258 56.287 0.011 0.000 0.929 84 K CB -0.422 32.075 32.500 -0.004 0.000 0.714 84 K HN 0.312 nan 8.250 nan 0.000 0.440 85 I N 0.723 121.228 120.570 -0.107 0.000 2.315 85 I HA -0.216 3.953 4.170 -0.002 0.000 0.248 85 I C 1.883 177.742 176.117 -0.430 0.000 1.117 85 I CA 1.080 62.170 61.300 -0.350 0.000 1.404 85 I CB 0.043 37.774 38.000 -0.449 0.000 1.071 85 I HN -0.086 nan 8.210 nan 0.000 0.419 86 V N -0.506 119.319 119.914 -0.148 0.000 2.307 86 V HA -0.249 3.869 4.120 -0.002 0.000 0.245 86 V C 2.483 178.618 176.094 0.069 0.000 1.045 86 V CA 1.734 64.041 62.300 0.011 0.000 1.024 86 V CB -0.490 31.385 31.823 0.087 0.000 0.651 86 V HN 0.268 nan 8.190 nan 0.000 0.449 87 V N -0.672 119.276 119.914 0.057 0.000 2.332 87 V HA -0.326 3.793 4.120 -0.002 0.000 0.248 87 V C 2.216 178.365 176.094 0.092 0.000 1.055 87 V CA 2.640 64.986 62.300 0.075 0.000 1.038 87 V CB -0.784 31.081 31.823 0.070 0.000 0.651 87 V HN 0.712 nan 8.190 nan 0.000 0.450 88 Y N -0.211 120.066 120.300 -0.039 0.000 2.128 88 Y HA -0.317 4.232 4.550 -0.002 0.000 0.284 88 Y C 2.376 178.351 175.900 0.125 0.000 1.154 88 Y CA 1.902 59.994 58.100 -0.014 0.000 1.149 88 Y CB -0.551 37.839 38.460 -0.118 0.000 0.976 88 Y HN 0.311 nan 8.280 nan 0.000 0.505 89 Y N -1.140 119.225 120.300 0.107 0.000 2.145 89 Y HA -0.295 4.253 4.550 -0.002 0.000 0.286 89 Y C 2.369 178.242 175.900 -0.044 0.000 1.145 89 Y CA 0.404 58.521 58.100 0.029 0.000 1.148 89 Y CB -0.211 38.318 38.460 0.115 0.000 0.981 89 Y HN 0.195 nan 8.280 nan 0.000 0.507 90 L N -0.057 121.264 121.223 0.164 0.000 2.046 90 L HA -0.241 4.098 4.340 -0.002 0.000 0.208 90 L C 2.182 179.078 176.870 0.045 0.000 1.077 90 L CA 1.717 56.613 54.840 0.093 0.000 0.747 90 L CB -1.313 40.798 42.059 0.087 0.000 0.896 90 L HN 0.329 nan 8.230 nan 0.000 0.432 91 L N -0.995 120.233 121.223 0.008 0.000 2.156 91 L HA -0.149 4.189 4.340 -0.002 0.000 0.208 91 L C 2.439 179.299 176.870 -0.016 0.000 1.095 91 L CA 1.405 56.249 54.840 0.007 0.000 0.770 91 L CB -0.844 41.217 42.059 0.003 0.000 0.914 91 L HN 0.396 nan 8.230 nan 0.000 0.439 92 T N -4.589 109.877 114.554 -0.147 0.000 2.857 92 T HA -0.074 4.275 4.350 -0.002 0.000 0.266 92 T C 1.994 176.695 174.700 0.002 0.000 1.048 92 T CA 1.203 63.218 62.100 -0.141 0.000 1.139 92 T CB -0.184 68.508 68.868 -0.294 0.000 0.874 92 T HN 0.121 nan 8.240 nan 0.000 0.455 93 S N 1.581 117.292 115.700 0.017 0.000 2.406 93 S HA 0.273 4.742 4.470 -0.002 0.000 0.228 93 S C 2.563 177.196 174.600 0.054 0.000 1.020 93 S CA 0.661 58.886 58.200 0.042 0.000 0.965 93 S CB -0.577 62.645 63.200 0.036 0.000 0.798 93 S HN 0.725 nan 8.310 nan 0.000 0.488 94 A N 0.408 123.264 122.820 0.060 0.000 1.930 94 A HA 0.031 4.349 4.320 -0.002 0.000 0.217 94 A C 1.828 179.439 177.584 0.045 0.000 1.175 94 A CA 0.994 53.059 52.037 0.047 0.000 0.627 94 A CB -0.687 18.341 19.000 0.047 0.000 0.815 94 A HN 0.503 nan 8.150 nan 0.000 0.443 95 F N 0.299 120.224 119.950 -0.042 0.000 2.206 95 F HA 0.055 4.580 4.527 -0.002 0.000 0.298 95 F C 2.554 178.320 175.800 -0.056 0.000 1.090 95 F CA 0.897 58.866 58.000 -0.051 0.000 1.323 95 F CB -0.027 38.930 39.000 -0.071 0.000 1.028 95 F HN 0.265 nan 8.300 nan 0.000 0.492 96 A N -0.602 122.319 122.820 0.168 0.000 1.902 96 A HA -0.178 4.140 4.320 -0.002 0.000 0.217 96 A C 2.275 179.880 177.584 0.035 0.000 1.181 96 A CA 1.773 53.866 52.037 0.093 0.000 0.623 96 A CB -1.396 17.642 19.000 0.063 0.000 0.818 96 A HN 0.315 nan 8.150 nan 0.000 0.443 97 V N -0.197 119.725 119.914 0.014 0.000 2.358 97 V HA -0.180 3.939 4.120 -0.002 0.000 0.246 97 V C 2.404 178.462 176.094 -0.060 0.000 1.047 97 V CA 3.102 65.394 62.300 -0.012 0.000 1.035 97 V CB -1.030 30.795 31.823 0.003 0.000 0.658 97 V HN 0.603 nan 8.190 nan 0.000 0.452 98 T N 1.224 115.715 114.554 -0.104 0.000 2.720 98 T HA -0.189 4.160 4.350 -0.002 0.000 0.268 98 T C 1.805 176.400 174.700 -0.175 0.000 1.037 98 T CA 1.949 63.942 62.100 -0.178 0.000 1.144 98 T CB -0.457 68.221 68.868 -0.316 0.000 0.864 98 T HN 0.385 nan 8.240 nan 0.000 0.444 99 L N 1.558 122.705 121.223 -0.126 0.000 2.083 99 L HA 0.132 4.470 4.340 -0.002 0.000 0.209 99 L C 2.567 179.404 176.870 -0.055 0.000 1.083 99 L CA 1.810 56.621 54.840 -0.049 0.000 0.752 99 L CB -1.310 40.789 42.059 0.066 0.000 0.899 99 L HN 0.316 nan 8.230 nan 0.000 0.433 100 G N -0.461 108.301 108.800 -0.063 0.000 2.422 100 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.218 100 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.218 100 G C 1.498 176.291 174.900 -0.178 0.000 1.140 100 G CA 0.729 45.778 45.100 -0.084 0.000 0.775 100 G HN 0.357 nan 8.290 nan 0.000 0.545 101 I N 0.981 121.415 120.570 -0.225 0.000 2.202 101 I HA -0.071 4.098 4.170 -0.002 0.000 0.242 101 I C 2.751 178.626 176.117 -0.403 0.000 1.091 101 I CA 0.865 61.907 61.300 -0.430 0.000 1.368 101 I CB -0.975 36.858 38.000 -0.278 0.000 1.058 101 I HN 0.163 nan 8.210 nan 0.000 0.410 102 I N 0.205 120.648 120.570 -0.212 0.000 2.286 102 I HA -0.298 3.870 4.170 -0.002 0.000 0.248 102 I C 2.533 178.605 176.117 -0.074 0.000 1.115 102 I CA 1.148 62.370 61.300 -0.130 0.000 1.392 102 I CB -0.227 37.725 38.000 -0.080 0.000 1.065 102 I HN 0.161 nan 8.210 nan 0.000 0.418 103 M N -0.010 119.563 119.600 -0.044 0.000 2.296 103 M HA -0.051 4.428 4.480 -0.002 0.000 0.265 103 M C 2.283 178.644 176.300 0.102 0.000 1.064 103 M CA 1.301 56.653 55.300 0.087 0.000 1.109 103 M CB -1.247 31.391 32.600 0.063 0.000 1.396 103 M HN 0.254 nan 8.290 nan 0.000 0.430 104 A N -0.667 122.084 122.820 -0.115 0.000 2.251 104 A HA 0.039 4.357 4.320 -0.002 0.000 0.209 104 A C 2.175 179.688 177.584 -0.119 0.000 1.187 104 A CA 0.442 52.394 52.037 -0.140 0.000 0.823 104 A CB -0.175 18.592 19.000 -0.389 0.000 0.846 104 A HN 0.351 nan 8.150 nan 0.000 0.486 105 R N -1.040 119.380 120.500 -0.133 0.000 2.250 105 R HA 0.248 4.587 4.340 -0.002 0.000 0.194 105 R C 1.482 177.793 176.300 0.018 0.000 0.927 105 R CA -0.041 56.048 56.100 -0.018 0.000 1.052 105 R CB -0.216 30.052 30.300 -0.054 0.000 1.055 105 R HN 0.362 nan 8.270 nan 0.000 0.537 106 L N 0.459 121.689 121.223 0.012 0.000 1.993 106 L HA 0.039 4.378 4.340 -0.002 0.000 0.206 106 L C 0.669 177.479 176.870 -0.100 0.000 1.074 106 L CA 1.481 56.290 54.840 -0.051 0.000 0.746 106 L CB -0.582 41.441 42.059 -0.060 0.000 0.896 106 L HN -0.061 nan 8.230 nan 0.000 0.435 107 F N 0.155 120.111 119.950 0.010 0.000 2.418 107 F HA 0.104 4.630 4.527 -0.002 0.000 0.341 107 F C 0.767 176.597 175.800 0.050 0.000 1.120 107 F CA -0.102 57.919 58.000 0.034 0.000 1.232 107 F CB 0.105 39.133 39.000 0.046 0.000 1.175 107 F HN 0.032 nan 8.300 nan 0.000 0.569 108 N N 2.770 121.609 118.700 0.232 0.000 2.851 108 N HA 0.336 5.075 4.740 -0.002 0.000 0.248 108 N C -2.774 172.834 175.510 0.163 0.000 1.221 108 N CA -1.918 51.234 53.050 0.171 0.000 0.847 108 N CB 0.606 39.155 38.487 0.103 0.000 1.150 108 N HN 0.062 nan 8.380 nan 0.000 0.507 109 P HA 0.334 nan 4.420 nan 0.000 0.256 109 P C -0.375 176.914 177.300 -0.018 0.000 1.689 109 P CA -0.289 62.936 63.100 0.208 0.000 1.124 109 P CB 0.335 32.266 31.700 0.384 0.000 1.766 110 G N 1.618 110.370 108.800 -0.080 0.000 2.299 110 G HA2 0.249 4.208 3.960 -0.002 0.000 0.219 110 G HA3 0.249 4.208 3.960 -0.002 0.000 0.219 110 G C 0.207 175.043 174.900 -0.107 0.000 2.786 110 G CA 0.042 45.005 45.100 -0.228 0.000 1.025 110 G HN 0.402 nan 8.290 nan 0.000 0.582 111 A N 0.344 123.127 122.820 -0.061 0.000 1.984 111 A HA 0.777 5.096 4.320 -0.002 0.000 0.203 111 A C 1.624 179.184 177.584 -0.039 0.000 1.292 111 A CA 1.377 53.394 52.037 -0.034 0.000 0.782 111 A CB -0.117 18.881 19.000 -0.004 0.000 0.924 111 A HN 1.891 nan 8.150 nan 0.000 0.475 112 G N 0.128 108.906 108.800 -0.036 0.000 2.467 112 G HA2 0.468 4.427 3.960 -0.002 0.000 0.257 112 G HA3 0.468 4.427 3.960 -0.002 0.000 0.257 112 G C -0.160 174.711 174.900 -0.048 0.000 1.227 112 G CA -0.471 44.612 45.100 -0.029 0.000 0.835 112 G HN 0.331 nan 8.290 nan 0.000 0.556 113 I N 0.968 121.517 120.570 -0.035 0.000 2.618 113 I HA 0.146 4.315 4.170 -0.002 0.000 0.284 113 I C 1.494 177.595 176.117 -0.027 0.000 1.146 113 I CA -0.202 61.076 61.300 -0.037 0.000 1.425 113 I CB 0.157 38.143 38.000 -0.024 0.000 1.383 113 I HN 0.764 nan 8.210 nan 0.000 0.562 114 H N 7.212 126.262 119.070 -0.033 0.000 3.524 114 H HA 0.313 4.867 4.556 -0.002 0.000 0.242 114 H C 0.148 175.482 175.328 0.011 0.000 1.328 114 H CA -0.354 55.691 56.048 -0.005 0.000 1.534 114 H CB -0.888 28.874 29.762 0.000 0.000 1.689 114 H HN 0.510 nan 8.280 nan 0.000 0.537 115 L N 1.326 122.558 121.223 0.016 0.000 2.476 115 L HA 0.456 4.795 4.340 -0.002 0.000 0.264 115 L C 1.324 178.208 176.870 0.023 0.000 1.224 115 L CA 0.397 55.247 54.840 0.016 0.000 0.821 115 L CB 0.520 42.588 42.059 0.016 0.000 1.101 115 L HN 1.141 nan 8.230 nan 0.000 0.488 116 A N 1.301 124.132 122.820 0.018 0.000 2.406 116 A HA -0.015 4.304 4.320 -0.002 0.000 0.675 116 A C -0.836 176.761 177.584 0.022 0.000 0.167 116 A CA -0.352 51.697 52.037 0.020 0.000 0.098 116 A CB -1.377 17.637 19.000 0.023 0.000 3.910 116 A HN 0.388 nan 8.150 nan 0.000 0.539 117 V N 1.917 121.842 119.914 0.017 0.000 2.444 117 V HA 0.864 4.982 4.120 -0.002 0.000 0.294 117 V C 0.784 176.888 176.094 0.017 0.000 1.022 117 V CA 0.540 62.851 62.300 0.018 0.000 0.850 117 V CB 1.525 33.355 31.823 0.012 0.000 0.992 117 V HN 2.665 nan 8.190 nan 0.000 0.426 118 G N 2.896 111.709 108.800 0.021 0.000 2.220 118 G HA2 0.498 4.456 3.960 -0.002 0.000 0.221 118 G HA3 0.498 4.456 3.960 -0.002 0.000 0.221 118 G C -0.063 174.850 174.900 0.022 0.000 2.189 118 G CA 0.006 45.117 45.100 0.018 0.000 1.153 118 G HN 1.503 nan 8.290 nan 0.000 0.621 119 G N -1.048 107.769 108.800 0.028 0.000 4.504 119 G HA2 0.689 4.648 3.960 -0.002 0.000 0.229 119 G HA3 0.689 4.648 3.960 -0.002 0.000 0.229 119 G C 0.079 175.006 174.900 0.046 0.000 3.132 119 G CA 1.149 46.269 45.100 0.033 0.000 0.731 119 G HN 1.607 nan 8.290 nan 0.000 0.253 120 Q N -0.020 119.803 119.800 0.037 0.000 2.373 120 Q HA 0.737 5.076 4.340 -0.002 0.000 0.255 120 Q C 0.403 176.428 176.000 0.043 0.000 0.980 120 Q CA 0.116 55.942 55.803 0.039 0.000 0.882 120 Q CB 0.729 29.480 28.738 0.021 0.000 1.249 120 Q HN 0.607 nan 8.270 nan 0.000 0.438 121 Q N -0.636 119.190 119.800 0.044 0.000 2.239 121 Q HA 0.845 5.183 4.340 -0.002 0.000 0.193 121 Q C 0.020 176.022 176.000 0.005 0.000 1.004 121 Q CA 0.596 56.421 55.803 0.037 0.000 1.040 121 Q CB 1.064 29.831 28.738 0.048 0.000 1.149 121 Q HN 0.901 nan 8.270 nan 0.000 0.535 122 F N -0.909 119.039 119.950 -0.003 0.000 2.411 122 F HA 0.775 5.301 4.527 -0.002 0.000 0.324 122 F C 0.537 176.317 175.800 -0.033 0.000 1.086 122 F CA -0.381 57.611 58.000 -0.014 0.000 1.028 122 F CB -0.399 38.598 39.000 -0.006 0.000 1.284 122 F HN 0.588 nan 8.300 nan 0.000 0.501 129 P HA 0.179 nan 4.420 nan 0.000 0.256 129 P C 0.873 178.204 177.300 0.050 0.000 1.335 129 P CA -0.332 62.785 63.100 0.029 0.000 0.808 129 P CB 0.286 32.003 31.700 0.030 0.000 1.305 130 L N -1.478 119.773 121.223 0.046 0.000 3.459 130 L HA -0.367 3.972 4.340 -0.002 0.000 0.341 130 L C 1.688 178.583 176.870 0.042 0.000 4.327 130 L CA 2.375 57.239 54.840 0.039 0.000 0.827 130 L CB -1.721 40.355 42.059 0.028 0.000 3.452 130 L HN -0.025 nan 8.230 nan 0.000 0.712 131 V N -0.718 119.223 119.914 0.045 0.000 2.358 131 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 131 V C 2.091 178.202 176.094 0.028 0.000 1.047 131 V CA 1.988 64.304 62.300 0.028 0.000 1.035 131 V CB -0.772 31.066 31.823 0.024 0.000 0.658 131 V HN 0.671 nan 8.190 nan 0.000 0.452 132 H N -0.793 118.270 119.070 -0.012 0.000 2.682 132 H HA 0.203 4.758 4.556 -0.002 0.000 0.293 132 H C 1.292 176.611 175.328 -0.016 0.000 1.080 132 H CA 0.577 56.616 56.048 -0.015 0.000 1.189 132 H CB 0.075 29.830 29.762 -0.012 0.000 1.311 132 H HN 0.420 nan 8.280 nan 0.000 0.599 133 I N -1.494 119.121 120.570 0.074 0.000 4.228 133 I HA -0.107 4.061 4.170 -0.002 0.000 0.298 133 I C 1.950 178.064 176.117 -0.006 0.000 1.206 133 I CA 0.092 61.421 61.300 0.049 0.000 1.322 133 I CB 0.415 38.443 38.000 0.047 0.000 1.411 133 I HN 0.100 nan 8.210 nan 0.000 0.454 134 L N 0.929 122.140 121.223 -0.020 0.000 2.046 134 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 134 L C 2.406 179.215 176.870 -0.101 0.000 1.077 134 L CA 1.423 56.236 54.840 -0.046 0.000 0.747 134 L CB -0.442 41.598 42.059 -0.031 0.000 0.896 134 L HN 0.274 nan 8.230 nan 0.000 0.432 135 L N -0.405 120.743 121.223 -0.125 0.000 2.275 135 L HA -0.175 4.164 4.340 -0.002 0.000 0.215 135 L C 1.534 178.292 176.870 -0.188 0.000 1.119 135 L CA 0.770 55.502 54.840 -0.180 0.000 0.790 135 L CB -0.487 41.436 42.059 -0.227 0.000 0.919 135 L HN 0.254 nan 8.230 nan 0.000 0.443 136 D N -0.134 120.181 120.400 -0.142 0.000 2.363 136 D HA -0.032 4.607 4.640 -0.002 0.000 0.220 136 D C 2.116 178.364 176.300 -0.086 0.000 0.994 136 D CA 0.607 54.552 54.000 -0.092 0.000 0.890 136 D CB 0.082 40.873 40.800 -0.015 0.000 0.906 136 D HN 0.295 nan 8.370 nan 0.000 0.530 137 I N 0.093 120.587 120.570 -0.127 0.000 2.394 137 I HA -0.109 4.060 4.170 -0.002 0.000 0.251 137 I C 0.405 176.362 176.117 -0.267 0.000 1.136 137 I CA 0.501 61.717 61.300 -0.141 0.000 1.425 137 I CB 0.081 37.993 38.000 -0.147 0.000 1.079 137 I HN -0.176 nan 8.210 nan 0.000 0.425 138 V N 4.201 123.880 119.914 -0.391 0.000 2.389 138 V HA 0.182 4.301 4.120 -0.002 0.000 0.264 138 V C -1.928 174.107 176.094 -0.098 0.000 1.049 138 V CA -1.446 60.629 62.300 -0.375 0.000 0.932 138 V CB 0.145 31.718 31.823 -0.418 0.000 1.011 138 V HN 0.079 nan 8.190 nan 0.000 0.475 139 P HA 0.193 nan 4.420 nan 0.000 0.275 139 P C 0.669 177.948 177.300 -0.035 0.000 1.228 139 P CA -0.173 62.917 63.100 -0.017 0.000 0.786 139 P CB 0.979 32.661 31.700 -0.029 0.000 0.927 140 T N -2.529 111.994 114.554 -0.050 0.000 3.081 140 T HA 0.101 4.450 4.350 -0.002 0.000 0.250 140 T C 0.609 175.267 174.700 -0.070 0.000 1.100 140 T CA 0.068 62.141 62.100 -0.045 0.000 1.038 140 T CB -0.313 68.537 68.868 -0.029 0.000 0.962 140 T HN 0.406 nan 8.240 nan 0.000 0.516 141 N N 1.032 119.662 118.700 -0.117 0.000 2.699 141 N HA 0.270 5.009 4.740 -0.002 0.000 0.271 141 N C -2.873 172.461 175.510 -0.293 0.000 1.216 141 N CA -1.459 51.497 53.050 -0.157 0.000 0.844 141 N CB 2.279 40.738 38.487 -0.047 0.000 1.462 141 N HN -0.171 nan 8.380 nan 0.000 0.555 142 P HA 0.028 nan 4.420 nan 0.000 0.217 142 P C 1.147 178.057 177.300 -0.649 0.000 1.150 142 P CA 1.057 63.613 63.100 -0.906 0.000 0.832 142 P CB 0.134 30.691 31.700 -1.906 0.000 0.787 143 F N -0.170 119.594 119.950 -0.310 0.000 2.102 143 F HA -0.070 4.456 4.527 -0.002 0.000 0.298 143 F C 2.701 178.403 175.800 -0.164 0.000 1.105 143 F CA 1.306 59.175 58.000 -0.218 0.000 1.239 143 F CB -1.634 37.273 39.000 -0.155 0.000 0.991 143 F HN -0.064 nan 8.300 nan 0.000 0.474 144 G N 0.022 108.848 108.800 0.043 0.000 2.476 144 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.218 144 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.218 144 G C 1.867 176.745 174.900 -0.037 0.000 1.164 144 G CA 1.048 46.148 45.100 -0.001 0.000 0.768 144 G HN 0.457 nan 8.290 nan 0.000 0.560 145 A N 0.725 123.496 122.820 -0.082 0.000 1.873 145 A HA -0.019 4.300 4.320 -0.002 0.000 0.218 145 A C 2.482 180.030 177.584 -0.061 0.000 1.193 145 A CA 1.584 53.579 52.037 -0.071 0.000 0.629 145 A CB -0.598 18.345 19.000 -0.095 0.000 0.826 145 A HN 0.357 nan 8.150 nan 0.000 0.447 146 L N -0.970 120.190 121.223 -0.105 0.000 2.042 146 L HA -0.226 4.112 4.340 -0.002 0.000 0.210 146 L C 2.954 179.795 176.870 -0.048 0.000 1.076 146 L CA 1.269 56.050 54.840 -0.098 0.000 0.749 146 L CB -0.569 41.376 42.059 -0.190 0.000 0.893 146 L HN 0.472 nan 8.230 nan 0.000 0.432 147 A N -0.648 122.153 122.820 -0.033 0.000 2.209 147 A HA -0.114 4.205 4.320 -0.002 0.000 0.212 147 A C 1.338 178.913 177.584 -0.016 0.000 1.158 147 A CA 1.100 53.126 52.037 -0.018 0.000 0.742 147 A CB -0.580 18.415 19.000 -0.008 0.000 0.790 147 A HN 0.544 nan 8.150 nan 0.000 0.472 148 N N -1.247 117.443 118.700 -0.016 0.000 2.338 148 N HA 0.382 5.121 4.740 -0.002 0.000 0.251 148 N C 0.961 176.467 175.510 -0.007 0.000 1.199 148 N CA 0.303 53.347 53.050 -0.011 0.000 0.879 148 N CB 0.853 39.334 38.487 -0.010 0.000 1.159 148 N HN 0.461 nan 8.380 nan 0.000 0.514 149 G N 1.574 110.370 108.800 -0.006 0.000 2.595 149 G HA2 -0.412 3.546 3.960 -0.002 0.000 0.297 149 G HA3 -0.412 3.546 3.960 -0.002 0.000 0.297 149 G C -0.314 174.592 174.900 0.010 0.000 1.181 149 G CA 0.031 45.132 45.100 0.001 0.000 0.963 149 G HN 0.412 nan 8.290 nan 0.000 0.541 150 Q N -1.065 118.743 119.800 0.014 0.000 2.453 150 Q HA -0.139 4.200 4.340 -0.002 0.000 0.350 150 Q C 1.344 177.370 176.000 0.045 0.000 1.447 150 Q CA 0.401 56.218 55.803 0.024 0.000 0.968 150 Q CB -1.364 27.383 28.738 0.015 0.000 1.175 150 Q HN 0.877 nan 8.270 nan 0.000 0.354 151 V N 0.319 120.262 119.914 0.049 0.000 2.343 151 V HA -0.262 3.857 4.120 -0.002 0.000 0.247 151 V C 1.815 177.967 176.094 0.097 0.000 1.051 151 V CA 2.103 64.445 62.300 0.070 0.000 1.036 151 V CB -0.274 31.581 31.823 0.054 0.000 0.654 151 V HN 0.577 nan 8.190 nan 0.000 0.451 152 L N 0.444 121.718 121.223 0.085 0.000 2.027 152 L HA -0.029 4.310 4.340 -0.002 0.000 0.206 152 L C -0.158 176.801 176.870 0.148 0.000 1.074 152 L CA 2.357 57.261 54.840 0.107 0.000 0.745 152 L CB -1.666 40.439 42.059 0.076 0.000 0.898 152 L HN 0.281 nan 8.230 nan 0.000 0.433 153 P HA -0.088 nan 4.420 nan 0.000 0.218 153 P C 1.583 179.026 177.300 0.239 0.000 1.149 153 P CA 1.397 64.588 63.100 0.152 0.000 0.817 153 P CB -0.096 31.646 31.700 0.071 0.000 0.785 154 T N -0.407 114.263 114.554 0.194 0.000 2.746 154 T HA -0.105 4.244 4.350 -0.002 0.000 0.267 154 T C 1.747 176.638 174.700 0.318 0.000 1.039 154 T CA 1.030 63.281 62.100 0.252 0.000 1.142 154 T CB -0.882 68.100 68.868 0.190 0.000 0.866 154 T HN 0.053 nan 8.240 nan 0.000 0.444 155 I N 0.389 121.117 120.570 0.263 0.000 2.151 155 I HA -0.198 3.970 4.170 -0.002 0.000 0.243 155 I C 2.103 178.385 176.117 0.276 0.000 1.080 155 I CA 1.504 62.959 61.300 0.258 0.000 1.339 155 I CB -0.375 37.773 38.000 0.247 0.000 1.039 155 I HN 0.175 nan 8.210 nan 0.000 0.409 156 F N 1.066 121.118 119.950 0.171 0.000 2.095 156 F HA -0.324 4.202 4.527 -0.003 0.000 0.298 156 F C 2.243 178.130 175.800 0.145 0.000 1.104 156 F CA 1.714 59.799 58.000 0.141 0.000 1.232 156 F CB -0.574 38.501 39.000 0.125 0.000 0.987 156 F HN 0.016 nan 8.300 nan 0.000 0.475 157 F N 0.768 120.765 119.950 0.078 0.000 2.186 157 F HA -0.028 4.498 4.527 -0.002 0.000 0.299 157 F C 2.286 178.074 175.800 -0.021 0.000 1.090 157 F CA 1.337 59.323 58.000 -0.023 0.000 1.307 157 F CB -0.974 38.074 39.000 0.079 0.000 1.019 157 F HN 0.013 nan 8.300 nan 0.000 0.489 158 A N 0.623 123.471 122.820 0.047 0.000 1.933 158 A HA -0.140 4.178 4.320 -0.002 0.000 0.218 158 A C 2.285 179.717 177.584 -0.253 0.000 1.175 158 A CA 1.944 53.922 52.037 -0.098 0.000 0.628 158 A CB -1.144 17.875 19.000 0.031 0.000 0.814 158 A HN 0.491 nan 8.150 nan 0.000 0.444 159 I N -0.079 120.362 120.570 -0.215 0.000 2.163 159 I HA -0.213 3.956 4.170 -0.002 0.000 0.240 159 I C 2.128 178.038 176.117 -0.344 0.000 1.081 159 I CA 0.871 62.016 61.300 -0.258 0.000 1.353 159 I CB -0.288 37.568 38.000 -0.240 0.000 1.054 159 I HN 0.213 nan 8.210 nan 0.000 0.407 160 I N 0.419 120.707 120.570 -0.469 0.000 2.264 160 I HA -0.267 3.901 4.170 -0.002 0.000 0.248 160 I C 2.505 178.363 176.117 -0.432 0.000 1.111 160 I CA 1.590 62.604 61.300 -0.476 0.000 1.382 160 I CB -1.217 36.434 38.000 -0.581 0.000 1.060 160 I HN 0.282 nan 8.210 nan 0.000 0.418 161 L N 1.373 122.262 121.223 -0.558 0.000 2.044 161 L HA 0.015 4.353 4.340 -0.002 0.000 0.205 161 L C 2.458 179.152 176.870 -0.293 0.000 1.075 161 L CA 2.220 56.769 54.840 -0.485 0.000 0.747 161 L CB -1.331 40.343 42.059 -0.642 0.000 0.903 161 L HN 0.187 nan 8.230 nan 0.000 0.435 162 G N -0.087 108.544 108.800 -0.282 0.000 2.440 162 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.218 162 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.218 162 G C 1.665 176.484 174.900 -0.134 0.000 1.154 162 G CA 1.254 46.235 45.100 -0.198 0.000 0.767 162 G HN 0.475 nan 8.290 nan 0.000 0.552 163 I N 1.351 121.832 120.570 -0.147 0.000 2.226 163 I HA -0.201 3.967 4.170 -0.002 0.000 0.245 163 I C 3.298 179.407 176.117 -0.012 0.000 1.100 163 I CA 0.983 62.243 61.300 -0.067 0.000 1.374 163 I CB -0.215 37.708 38.000 -0.129 0.000 1.057 163 I HN 0.257 nan 8.210 nan 0.000 0.413 164 A N 0.930 123.679 122.820 -0.119 0.000 1.933 164 A HA -0.181 4.137 4.320 -0.002 0.000 0.218 164 A C 2.261 179.844 177.584 -0.002 0.000 1.175 164 A CA 1.520 53.502 52.037 -0.093 0.000 0.628 164 A CB -0.778 18.139 19.000 -0.138 0.000 0.814 164 A HN 0.399 nan 8.150 nan 0.000 0.444 165 I N -0.924 119.628 120.570 -0.029 0.000 2.202 165 I HA -0.206 3.962 4.170 -0.002 0.000 0.242 165 I C 2.617 178.743 176.117 0.015 0.000 1.091 165 I CA 1.676 62.968 61.300 -0.014 0.000 1.368 165 I CB -0.658 37.314 38.000 -0.046 0.000 1.058 165 I HN 0.218 nan 8.210 nan 0.000 0.410 166 T N -0.075 114.494 114.554 0.025 0.000 2.720 166 T HA -0.230 4.118 4.350 -0.002 0.000 0.268 166 T C 1.788 176.497 174.700 0.015 0.000 1.037 166 T CA 1.698 63.804 62.100 0.012 0.000 1.144 166 T CB -0.376 68.493 68.868 0.002 0.000 0.864 166 T HN 0.231 nan 8.240 nan 0.000 0.444 167 Y N 0.928 121.192 120.300 -0.060 0.000 2.224 167 Y HA 0.048 4.596 4.550 -0.002 0.000 0.289 167 Y C 2.176 178.053 175.900 -0.039 0.000 1.146 167 Y CA 0.666 58.736 58.100 -0.048 0.000 1.182 167 Y CB -0.408 38.021 38.460 -0.051 0.000 0.983 167 Y HN 0.166 nan 8.280 nan 0.000 0.524 168 L N -0.953 120.338 121.223 0.113 0.000 2.201 168 L HA -0.222 4.116 4.340 -0.002 0.000 0.212 168 L C 2.000 178.882 176.870 0.020 0.000 1.105 168 L CA 1.113 55.985 54.840 0.054 0.000 0.775 168 L CB -0.363 41.716 42.059 0.034 0.000 0.913 168 L HN 0.325 nan 8.230 nan 0.000 0.440 169 M N -0.837 118.765 119.600 0.003 0.000 2.558 169 M HA -0.053 4.426 4.480 -0.002 0.000 0.255 169 M C 0.653 176.935 176.300 -0.029 0.000 1.113 169 M CA 0.869 56.160 55.300 -0.015 0.000 1.097 169 M CB -0.125 32.461 32.600 -0.023 0.000 1.426 169 M HN 0.180 nan 8.290 nan 0.000 0.488 170 N N 0.713 119.388 118.700 -0.042 0.000 2.235 170 N HA 0.139 4.877 4.740 -0.002 0.000 0.209 170 N C 0.177 175.667 175.510 -0.034 0.000 1.122 170 N CA 0.084 53.100 53.050 -0.057 0.000 0.845 170 N CB 0.070 38.491 38.487 -0.110 0.000 1.004 170 N HN 0.215 nan 8.380 nan 0.000 0.499 171 S N 0.209 115.902 115.700 -0.011 0.000 2.565 171 S HA 0.450 4.919 4.470 -0.002 0.000 0.276 171 S C 1.490 176.088 174.600 -0.004 0.000 1.326 171 S CA 0.050 58.251 58.200 0.001 0.000 1.045 171 S CB 0.251 63.460 63.200 0.014 0.000 0.918 171 S HN 0.337 nan 8.310 nan 0.000 0.505 172 E N 1.834 122.033 120.200 -0.002 0.000 2.153 172 E HA -0.131 4.218 4.350 -0.002 0.000 0.194 172 E C 0.881 177.481 176.600 -0.001 0.000 0.988 172 E CA 1.197 57.595 56.400 -0.003 0.000 0.811 172 E CB -0.581 29.117 29.700 -0.002 0.000 0.746 172 E HN 0.774 nan 8.360 nan 0.000 0.466 173 N N 1.100 119.801 118.700 0.003 0.000 2.452 173 N HA -0.015 4.724 4.740 -0.002 0.000 0.266 173 N C 0.307 175.819 175.510 0.003 0.000 1.175 173 N CA 0.044 53.097 53.050 0.004 0.000 0.945 173 N CB 1.150 39.642 38.487 0.007 0.000 1.063 173 N HN 0.139 nan 8.380 nan 0.000 0.472 174 E N 2.675 122.876 120.200 0.002 0.000 2.478 174 E HA -0.060 4.289 4.350 -0.002 0.000 0.194 174 E C 1.010 177.612 176.600 0.003 0.000 1.045 174 E CA 0.231 56.631 56.400 0.000 0.000 0.868 174 E CB 0.176 29.875 29.700 -0.001 0.000 0.885 174 E HN 0.684 nan 8.360 nan 0.000 0.505 175 K N 1.089 121.492 120.400 0.005 0.000 2.103 175 K HA -0.057 4.262 4.320 -0.002 0.000 0.204 175 K C 2.102 178.708 176.600 0.009 0.000 1.052 175 K CA 1.113 57.404 56.287 0.007 0.000 0.945 175 K CB 0.015 32.520 32.500 0.008 0.000 0.722 175 K HN 0.055 nan 8.250 nan 0.000 0.443 176 V N 0.966 120.885 119.914 0.010 0.000 2.548 176 V HA -0.185 3.934 4.120 -0.002 0.000 0.249 176 V C 2.497 178.597 176.094 0.010 0.000 1.055 176 V CA 2.486 64.793 62.300 0.012 0.000 1.065 176 V CB -1.212 30.620 31.823 0.014 0.000 0.681 176 V HN 0.401 nan 8.190 nan 0.000 0.462 177 R N 0.254 120.757 120.500 0.006 0.000 2.090 177 R HA 0.019 4.357 4.340 -0.002 0.000 0.228 177 R C 2.537 178.838 176.300 0.001 0.000 1.110 177 R CA 2.468 58.569 56.100 0.001 0.000 0.973 177 R CB -1.350 28.948 30.300 -0.003 0.000 0.869 177 R HN 0.787 nan 8.270 nan 0.000 0.440 178 K N 1.091 121.493 120.400 0.003 0.000 2.001 178 K HA -0.121 4.198 4.320 -0.002 0.000 0.208 178 K C 2.560 179.165 176.600 0.008 0.000 1.048 178 K CA 2.129 58.419 56.287 0.004 0.000 0.932 178 K CB -1.181 31.322 32.500 0.005 0.000 0.715 178 K HN 0.786 nan 8.250 nan 0.000 0.437 179 S N 0.482 116.189 115.700 0.011 0.000 2.399 179 S HA 0.078 4.547 4.470 -0.002 0.000 0.231 179 S C 2.466 177.075 174.600 0.016 0.000 1.022 179 S CA 1.197 59.407 58.200 0.016 0.000 0.983 179 S CB -0.398 62.813 63.200 0.019 0.000 0.803 179 S HN 0.779 nan 8.310 nan 0.000 0.480 180 A N 1.775 124.602 122.820 0.012 0.000 1.897 180 A HA 0.146 4.465 4.320 -0.002 0.000 0.215 180 A C 2.340 179.926 177.584 0.003 0.000 1.181 180 A CA 1.759 53.801 52.037 0.009 0.000 0.620 180 A CB -1.499 17.505 19.000 0.007 0.000 0.821 180 A HN 0.743 nan 8.150 nan 0.000 0.443 181 E N -0.537 119.664 120.200 0.001 0.000 2.106 181 E HA -0.135 4.213 4.350 -0.002 0.000 0.192 181 E C 1.980 178.582 176.600 0.003 0.000 0.984 181 E CA 1.894 58.293 56.400 -0.003 0.000 0.806 181 E CB -1.631 28.067 29.700 -0.004 0.000 0.750 181 E HN 0.634 nan 8.360 nan 0.000 0.458 182 T N 0.671 115.230 114.554 0.009 0.000 2.652 182 T HA -0.132 4.217 4.350 -0.002 0.000 0.267 182 T C 2.081 176.793 174.700 0.020 0.000 1.039 182 T CA 1.488 63.596 62.100 0.015 0.000 1.153 182 T CB -0.427 68.452 68.868 0.018 0.000 0.863 182 T HN 0.344 nan 8.240 nan 0.000 0.428 183 L N 0.962 122.199 121.223 0.023 0.000 2.012 183 L HA 0.002 4.341 4.340 -0.002 0.000 0.210 183 L C 2.231 179.112 176.870 0.019 0.000 1.073 183 L CA 1.502 56.362 54.840 0.032 0.000 0.748 183 L CB -0.810 41.272 42.059 0.038 0.000 0.891 183 L HN 0.166 nan 8.230 nan 0.000 0.431 184 L N -0.369 120.853 121.223 -0.001 0.000 2.042 184 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 184 L C 2.087 178.951 176.870 -0.012 0.000 1.076 184 L CA 1.951 56.779 54.840 -0.020 0.000 0.749 184 L CB -0.945 41.097 42.059 -0.028 0.000 0.893 184 L HN 0.361 nan 8.230 nan 0.000 0.432 185 D N -0.343 120.058 120.400 0.001 0.000 2.097 185 D HA -0.136 4.502 4.640 -0.002 0.000 0.197 185 D C 2.183 178.494 176.300 0.019 0.000 0.984 185 D CA 1.523 55.528 54.000 0.008 0.000 0.826 185 D CB -0.158 40.648 40.800 0.010 0.000 0.973 185 D HN 0.478 nan 8.370 nan 0.000 0.460 186 A N 1.061 123.897 122.820 0.027 0.000 1.883 186 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 186 A C 2.417 180.031 177.584 0.049 0.000 1.186 186 A CA 1.079 53.141 52.037 0.041 0.000 0.624 186 A CB -0.833 18.197 19.000 0.050 0.000 0.822 186 A HN 0.202 nan 8.150 nan 0.000 0.444 187 I N -0.286 120.309 120.570 0.041 0.000 2.163 187 I HA -0.285 3.884 4.170 -0.002 0.000 0.243 187 I C 2.437 178.562 176.117 0.014 0.000 1.085 187 I CA 1.765 63.083 61.300 0.029 0.000 1.347 187 I CB -0.440 37.541 38.000 -0.031 0.000 1.044 187 I HN 0.412 nan 8.210 nan 0.000 0.408 188 N N 1.206 119.910 118.700 0.007 0.000 2.166 188 N HA -0.130 4.609 4.740 -0.002 0.000 0.186 188 N C 1.858 177.398 175.510 0.050 0.000 1.019 188 N CA 1.600 54.663 53.050 0.022 0.000 0.856 188 N CB -0.393 38.100 38.487 0.010 0.000 0.993 188 N HN 0.315 nan 8.380 nan 0.000 0.426 189 G N 0.489 109.316 108.800 0.046 0.000 2.440 189 G HA2 -0.227 3.731 3.960 -0.002 0.000 0.218 189 G HA3 -0.227 3.731 3.960 -0.002 0.000 0.218 189 G C 1.458 176.397 174.900 0.065 0.000 1.154 189 G CA 0.991 46.122 45.100 0.053 0.000 0.767 189 G HN 0.376 nan 8.290 nan 0.000 0.552 190 L N 1.230 122.493 121.223 0.066 0.000 2.056 190 L HA 0.254 4.593 4.340 -0.002 0.000 0.207 190 L C 3.061 179.973 176.870 0.070 0.000 1.078 190 L CA 2.041 56.924 54.840 0.071 0.000 0.749 190 L CB -0.734 41.379 42.059 0.089 0.000 0.901 190 L HN 0.227 nan 8.230 nan 0.000 0.433 191 A N -0.636 122.230 122.820 0.077 0.000 1.865 191 A HA -0.275 4.044 4.320 -0.002 0.000 0.217 191 A C 2.265 179.975 177.584 0.210 0.000 1.191 191 A CA 1.970 54.067 52.037 0.100 0.000 0.623 191 A CB -0.806 18.266 19.000 0.120 0.000 0.826 191 A HN 0.514 nan 8.150 nan 0.000 0.444 192 E N -0.296 120.040 120.200 0.228 0.000 2.150 192 E HA 0.005 4.354 4.350 -0.002 0.000 0.193 192 E C 2.089 178.818 176.600 0.213 0.000 0.985 192 E CA 1.203 57.770 56.400 0.278 0.000 0.814 192 E CB -0.401 29.386 29.700 0.145 0.000 0.752 192 E HN 0.521 nan 8.360 nan 0.000 0.466 193 A N 0.268 123.162 122.820 0.124 0.000 1.902 193 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 193 A C 1.988 179.611 177.584 0.065 0.000 1.181 193 A CA 1.838 53.925 52.037 0.084 0.000 0.623 193 A CB -0.426 18.609 19.000 0.058 0.000 0.818 193 A HN 0.215 nan 8.150 nan 0.000 0.443 194 M N -1.542 118.068 119.600 0.017 0.000 2.229 194 M HA -0.077 4.402 4.480 -0.002 0.000 0.264 194 M C 1.964 178.218 176.300 -0.077 0.000 1.063 194 M CA 1.020 56.281 55.300 -0.065 0.000 1.114 194 M CB -1.731 30.777 32.600 -0.153 0.000 1.387 194 M HN 0.566 nan 8.290 nan 0.000 0.420 195 Y N 1.151 121.480 120.300 0.049 0.000 2.181 195 Y HA -0.234 4.315 4.550 -0.002 0.000 0.288 195 Y C 2.858 178.781 175.900 0.038 0.000 1.146 195 Y CA 2.273 60.401 58.100 0.047 0.000 1.164 195 Y CB -0.820 37.672 38.460 0.053 0.000 0.982 195 Y HN 0.390 nan 8.280 nan 0.000 0.515 196 K N 0.765 121.278 120.400 0.189 0.000 2.148 196 K HA -0.098 4.221 4.320 -0.002 0.000 0.204 196 K C 1.663 178.315 176.600 0.086 0.000 1.050 196 K CA 1.823 58.181 56.287 0.117 0.000 0.942 196 K CB -1.298 31.257 32.500 0.092 0.000 0.724 196 K HN 0.483 nan 8.250 nan 0.000 0.446 197 I N 0.261 120.872 120.570 0.068 0.000 2.252 197 I HA -0.177 3.992 4.170 -0.002 0.000 0.245 197 I C 2.495 178.644 176.117 0.053 0.000 1.102 197 I CA 1.156 62.484 61.300 0.047 0.000 1.385 197 I CB -0.171 37.843 38.000 0.023 0.000 1.064 197 I HN 0.223 nan 8.210 nan 0.000 0.414 198 V N 1.476 121.421 119.914 0.052 0.000 2.490 198 V HA -0.253 3.866 4.120 -0.002 0.000 0.250 198 V C 2.180 178.327 176.094 0.087 0.000 1.061 198 V CA 2.079 64.416 62.300 0.063 0.000 1.064 198 V CB -0.637 31.215 31.823 0.049 0.000 0.670 198 V HN 0.424 nan 8.190 nan 0.000 0.461 199 N N 1.243 119.997 118.700 0.089 0.000 2.069 199 N HA -0.117 4.622 4.740 -0.002 0.000 0.191 199 N C 1.799 177.355 175.510 0.076 0.000 1.031 199 N CA 1.941 55.038 53.050 0.078 0.000 0.852 199 N CB -0.974 37.557 38.487 0.073 0.000 1.018 199 N HN 0.625 nan 8.380 nan 0.000 0.423 200 G N 0.754 109.600 108.800 0.077 0.000 2.394 200 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.214 200 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.214 200 G C 1.730 176.692 174.900 0.104 0.000 1.176 200 G CA 1.160 46.306 45.100 0.078 0.000 0.786 200 G HN 0.364 nan 8.290 nan 0.000 0.533 201 V N 0.735 120.720 119.914 0.119 0.000 2.867 201 V HA 0.019 4.137 4.120 -0.002 0.000 0.260 201 V C 2.444 178.718 176.094 0.299 0.000 1.099 201 V CA 2.121 64.536 62.300 0.191 0.000 1.122 201 V CB -0.348 31.558 31.823 0.138 0.000 0.708 201 V HN 0.266 nan 8.190 nan 0.000 0.490 202 M N -1.324 118.398 119.600 0.203 0.000 2.595 202 M HA 0.042 4.520 4.480 -0.002 0.000 0.248 202 M C 1.978 178.312 176.300 0.057 0.000 1.119 202 M CA 0.786 56.188 55.300 0.169 0.000 1.079 202 M CB 0.226 32.895 32.600 0.115 0.000 1.472 202 M HN 0.636 nan 8.290 nan 0.000 0.501 203 Q N -0.901 118.933 119.800 0.056 0.000 2.245 203 Q HA -0.090 4.249 4.340 -0.002 0.000 0.201 203 Q C 1.591 177.562 176.000 -0.049 0.000 0.955 203 Q CA 1.184 56.959 55.803 -0.047 0.000 0.870 203 Q CB -0.232 28.490 28.738 -0.027 0.000 0.945 203 Q HN 0.521 nan 8.270 nan 0.000 0.461 204 Y N -0.383 119.883 120.300 -0.056 0.000 2.519 204 Y HA 0.182 4.730 4.550 -0.002 0.000 0.287 204 Y C 1.729 177.491 175.900 -0.231 0.000 1.128 204 Y CA 0.519 58.578 58.100 -0.069 0.000 1.282 204 Y CB -0.254 38.248 38.460 0.071 0.000 1.027 204 Y HN 0.123 nan 8.280 nan 0.000 0.551 205 A N 1.740 124.351 122.820 -0.348 0.000 1.927 205 A HA -0.222 4.097 4.320 -0.002 0.000 0.220 205 A C 0.008 177.185 177.584 -0.678 0.000 1.185 205 A CA 2.002 53.548 52.037 -0.819 0.000 0.639 205 A CB -2.016 16.764 19.000 -0.367 0.000 0.820 205 A HN 0.438 nan 8.150 nan 0.000 0.451 206 P HA -0.166 nan 4.420 nan 0.000 0.216 206 P C 1.289 178.384 177.300 -0.342 0.000 1.153 206 P CA 1.336 64.243 63.100 -0.322 0.000 0.858 206 P CB -0.224 31.314 31.700 -0.271 0.000 0.789 207 I N 0.115 120.375 120.570 -0.517 0.000 2.252 207 I HA -0.098 4.070 4.170 -0.002 0.000 0.245 207 I C 2.815 178.670 176.117 -0.436 0.000 1.102 207 I CA 1.888 62.877 61.300 -0.518 0.000 1.385 207 I CB -1.597 35.953 38.000 -0.750 0.000 1.064 207 I HN -0.039 nan 8.210 nan 0.000 0.414 208 G N 0.318 108.670 108.800 -0.746 0.000 2.433 208 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.216 208 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.216 208 G C 1.762 176.516 174.900 -0.243 0.000 1.186 208 G CA 1.102 45.920 45.100 -0.471 0.000 0.779 208 G HN 0.249 nan 8.290 nan 0.000 0.543 209 V N 0.664 120.367 119.914 -0.352 0.000 2.233 209 V HA -0.188 3.930 4.120 -0.002 0.000 0.247 209 V C 2.317 178.416 176.094 0.010 0.000 1.050 209 V CA 2.124 64.360 62.300 -0.106 0.000 1.010 209 V CB -0.824 30.937 31.823 -0.105 0.000 0.637 209 V HN 0.393 nan 8.190 nan 0.000 0.444 210 F N 1.481 121.357 119.950 -0.124 0.000 2.045 210 F HA -0.365 4.161 4.527 -0.003 0.000 0.297 210 F C 2.283 178.083 175.800 -0.001 0.000 1.114 210 F CA 2.460 60.420 58.000 -0.066 0.000 1.207 210 F CB -0.646 38.290 39.000 -0.107 0.000 0.964 210 F HN 0.089 nan 8.300 nan 0.000 0.486 211 A N 0.300 123.201 122.820 0.135 0.000 1.972 211 A HA -0.111 4.207 4.320 -0.002 0.000 0.219 211 A C 2.307 179.925 177.584 0.056 0.000 1.169 211 A CA 1.724 53.825 52.037 0.108 0.000 0.635 211 A CB -1.075 18.099 19.000 0.290 0.000 0.810 211 A HN 0.569 nan 8.150 nan 0.000 0.446 212 L N -0.721 120.547 121.223 0.076 0.000 2.044 212 L HA -0.152 4.186 4.340 -0.002 0.000 0.205 212 L C 2.346 179.273 176.870 0.094 0.000 1.075 212 L CA 1.438 56.348 54.840 0.117 0.000 0.747 212 L CB -0.482 41.665 42.059 0.147 0.000 0.903 212 L HN 0.494 nan 8.230 nan 0.000 0.435 213 I N -1.154 119.435 120.570 0.031 0.000 2.617 213 I HA -0.055 4.114 4.170 -0.002 0.000 0.256 213 I C 2.681 178.769 176.117 -0.049 0.000 1.167 213 I CA 1.086 62.395 61.300 0.015 0.000 1.469 213 I CB -0.981 37.043 38.000 0.041 0.000 1.098 213 I HN 0.024 nan 8.210 nan 0.000 0.436 214 A N 0.878 123.607 122.820 -0.152 0.000 1.892 214 A HA -0.291 4.028 4.320 -0.002 0.000 0.218 214 A C 2.424 180.009 177.584 0.003 0.000 1.188 214 A CA 2.200 54.121 52.037 -0.193 0.000 0.631 214 A CB -1.238 17.520 19.000 -0.402 0.000 0.822 214 A HN 0.563 nan 8.150 nan 0.000 0.447 215 Y N 0.667 120.941 120.300 -0.043 0.000 2.109 215 Y HA -0.162 4.387 4.550 -0.002 0.000 0.285 215 Y C 2.475 178.391 175.900 0.026 0.000 1.131 215 Y CA 1.831 59.942 58.100 0.018 0.000 1.121 215 Y CB -0.722 37.760 38.460 0.037 0.000 0.987 215 Y HN 0.054 nan 8.280 nan 0.000 0.495 216 V N 0.094 119.923 119.914 -0.140 0.000 2.332 216 V HA -0.373 3.745 4.120 -0.002 0.000 0.248 216 V C 2.402 178.394 176.094 -0.170 0.000 1.055 216 V CA 2.296 64.464 62.300 -0.219 0.000 1.038 216 V CB -0.808 30.970 31.823 -0.075 0.000 0.651 216 V HN 0.393 nan 8.190 nan 0.000 0.450 217 M N 0.359 119.905 119.600 -0.090 0.000 2.132 217 M HA 0.029 4.508 4.480 -0.002 0.000 0.263 217 M C 1.879 178.156 176.300 -0.039 0.000 1.065 217 M CA 1.782 57.052 55.300 -0.050 0.000 1.122 217 M CB -0.871 31.712 32.600 -0.029 0.000 1.365 217 M HN 0.305 nan 8.290 nan 0.000 0.411 218 A N -1.399 121.393 122.820 -0.046 0.000 2.291 218 A HA 0.061 4.380 4.320 -0.002 0.000 0.220 218 A C 1.798 179.366 177.584 -0.027 0.000 1.262 218 A CA 0.692 52.735 52.037 0.010 0.000 0.867 218 A CB -0.367 18.676 19.000 0.071 0.000 0.888 218 A HN 0.487 nan 8.150 nan 0.000 0.487 219 E N -1.855 118.276 120.200 -0.115 0.000 3.297 219 E HA 0.033 4.382 4.350 -0.002 0.000 0.232 219 E C 1.311 177.899 176.600 -0.021 0.000 1.143 219 E CA 0.278 56.593 56.400 -0.141 0.000 1.741 219 E CB 0.147 29.532 29.700 -0.526 0.000 1.925 219 E HN 0.639 nan 8.360 nan 0.000 0.924 220 Q N -0.253 119.495 119.800 -0.087 0.000 2.378 220 Q HA 0.178 4.517 4.340 -0.002 0.000 0.216 220 Q C 1.739 177.770 176.000 0.052 0.000 0.892 220 Q CA 0.579 56.370 55.803 -0.019 0.000 0.931 220 Q CB 0.923 29.599 28.738 -0.103 0.000 1.086 220 Q HN 0.184 nan 8.270 nan 0.000 0.528 221 G N 1.286 110.094 108.800 0.012 0.000 2.408 221 G HA2 -0.176 3.782 3.960 -0.002 0.000 0.217 221 G HA3 -0.176 3.782 3.960 -0.002 0.000 0.217 221 G C 1.341 176.259 174.900 0.029 0.000 1.150 221 G CA 0.973 46.080 45.100 0.012 0.000 0.776 221 G HN 0.350 nan 8.290 nan 0.000 0.542 222 V N 0.021 119.951 119.914 0.026 0.000 3.513 222 V HA 0.227 4.346 4.120 -0.002 0.000 0.311 222 V C 1.342 177.293 176.094 -0.237 0.000 1.218 222 V CA 1.024 63.291 62.300 -0.055 0.000 1.266 222 V CB -0.862 30.920 31.823 -0.067 0.000 1.074 222 V HN 0.496 nan 8.190 nan 0.000 0.421 223 H N -1.254 117.808 119.070 -0.014 0.000 3.680 223 H HA 0.209 4.764 4.556 -0.002 0.000 0.260 223 H C 0.330 175.649 175.328 -0.014 0.000 1.183 223 H CA 0.367 56.404 56.048 -0.018 0.000 1.159 223 H CB 1.526 31.269 29.762 -0.033 0.000 1.567 223 H HN 0.376 nan 8.280 nan 0.000 0.648 224 V N 2.966 122.926 119.914 0.077 0.000 2.054 224 V HA 0.285 4.404 4.120 -0.002 0.000 0.243 224 V C 0.566 176.676 176.094 0.028 0.000 1.480 224 V CA 0.043 62.366 62.300 0.038 0.000 1.440 224 V CB -0.484 31.346 31.823 0.011 0.000 1.489 224 V HN 0.218 nan 8.190 nan 0.000 0.502 225 V N 2.172 122.109 119.914 0.039 0.000 2.733 225 V HA 0.952 5.070 4.120 -0.002 0.000 0.306 225 V C 0.575 176.699 176.094 0.050 0.000 1.084 225 V CA -0.015 62.305 62.300 0.034 0.000 0.905 225 V CB 1.550 33.384 31.823 0.018 0.000 1.010 225 V HN 0.877 nan 8.190 nan 0.000 0.424 226 G N 2.818 111.649 108.800 0.052 0.000 2.527 226 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.262 226 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.262 226 G C 0.738 175.693 174.900 0.091 0.000 1.153 226 G CA 0.592 45.731 45.100 0.066 0.000 0.954 226 G HN 1.109 nan 8.290 nan 0.000 0.552 227 E N 0.506 120.776 120.200 0.117 0.000 2.153 227 E HA -0.016 4.332 4.350 -0.002 0.000 0.194 227 E C 2.815 179.543 176.600 0.212 0.000 0.988 227 E CA 1.307 57.815 56.400 0.179 0.000 0.811 227 E CB -0.167 29.656 29.700 0.205 0.000 0.746 227 E HN 0.522 nan 8.360 nan 0.000 0.466 228 L N -0.106 121.200 121.223 0.140 0.000 2.217 228 L HA -0.062 4.277 4.340 -0.002 0.000 0.211 228 L C 2.388 179.274 176.870 0.026 0.000 1.107 228 L CA 0.775 55.645 54.840 0.050 0.000 0.783 228 L CB -0.329 41.746 42.059 0.026 0.000 0.919 228 L HN 0.025 nan 8.230 nan 0.000 0.442 229 A N -0.152 122.696 122.820 0.047 0.000 1.970 229 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 229 A C 2.322 179.922 177.584 0.026 0.000 1.170 229 A CA 1.031 53.085 52.037 0.028 0.000 0.645 229 A CB -0.160 18.860 19.000 0.034 0.000 0.816 229 A HN 0.236 nan 8.150 nan 0.000 0.447 230 K N -0.662 119.780 120.400 0.070 0.000 2.057 230 K HA -0.053 4.265 4.320 -0.002 0.000 0.206 230 K C 1.846 178.440 176.600 -0.010 0.000 1.050 230 K CA 1.314 57.654 56.287 0.088 0.000 0.935 230 K CB -0.287 32.318 32.500 0.175 0.000 0.715 230 K HN 0.277 nan 8.250 nan 0.000 0.439 231 V N 1.093 121.027 119.914 0.033 0.000 2.548 231 V HA -0.188 3.931 4.120 -0.002 0.000 0.249 231 V C 1.692 177.735 176.094 -0.086 0.000 1.055 231 V CA 1.947 64.233 62.300 -0.022 0.000 1.065 231 V CB -0.195 31.583 31.823 -0.076 0.000 0.681 231 V HN 0.390 nan 8.190 nan 0.000 0.462 232 T N 0.519 115.044 114.554 -0.048 0.000 2.777 232 T HA -0.087 4.262 4.350 -0.002 0.000 0.266 232 T C 2.017 176.725 174.700 0.012 0.000 1.040 232 T CA 1.474 63.593 62.100 0.031 0.000 1.141 232 T CB -0.495 68.392 68.868 0.033 0.000 0.868 232 T HN 0.610 nan 8.240 nan 0.000 0.444 233 A N 1.601 124.340 122.820 -0.135 0.000 1.902 233 A HA 0.137 4.455 4.320 -0.002 0.000 0.217 233 A C 2.660 179.878 177.584 -0.611 0.000 1.181 233 A CA 1.839 53.715 52.037 -0.268 0.000 0.623 233 A CB -1.134 17.721 19.000 -0.242 0.000 0.818 233 A HN 0.509 nan 8.150 nan 0.000 0.443 234 A N -0.557 121.749 122.820 -0.856 0.000 1.902 234 A HA 0.003 4.321 4.320 -0.002 0.000 0.217 234 A C 2.250 179.665 177.584 -0.282 0.000 1.181 234 A CA 1.870 53.416 52.037 -0.819 0.000 0.623 234 A CB -0.914 17.811 19.000 -0.458 0.000 0.818 234 A HN 0.383 nan 8.150 nan 0.000 0.443 235 V N -1.750 118.077 119.914 -0.146 0.000 2.244 235 V HA -0.263 3.856 4.120 -0.002 0.000 0.244 235 V C 2.346 178.405 176.094 -0.058 0.000 1.042 235 V CA 1.995 64.254 62.300 -0.069 0.000 1.006 235 V CB -1.134 30.670 31.823 -0.031 0.000 0.641 235 V HN 0.633 nan 8.190 nan 0.000 0.446 236 Y N -0.562 119.709 120.300 -0.049 0.000 2.274 236 Y HA -0.142 4.406 4.550 -0.002 0.000 0.290 236 Y C 2.481 178.384 175.900 0.006 0.000 1.145 236 Y CA 1.650 59.751 58.100 0.002 0.000 1.203 236 Y CB -0.239 38.230 38.460 0.014 0.000 0.984 236 Y HN 0.050 nan 8.280 nan 0.000 0.533 237 V N -0.818 119.166 119.914 0.116 0.000 2.719 237 V HA -0.112 4.007 4.120 -0.002 0.000 0.252 237 V C 2.152 178.293 176.094 0.078 0.000 1.065 237 V CA 1.890 64.255 62.300 0.109 0.000 1.086 237 V CB -0.681 31.239 31.823 0.161 0.000 0.700 237 V HN 0.488 nan 8.190 nan 0.000 0.467 238 G N -0.552 108.272 108.800 0.040 0.000 2.408 238 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.215 238 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.215 238 G C 1.468 176.375 174.900 0.011 0.000 1.156 238 G CA 0.761 45.876 45.100 0.025 0.000 0.793 238 G HN 0.505 nan 8.290 nan 0.000 0.535 239 L N 0.607 121.826 121.223 -0.006 0.000 2.093 239 L HA -0.051 4.288 4.340 -0.002 0.000 0.208 239 L C 3.123 180.015 176.870 0.037 0.000 1.085 239 L CA 1.401 56.239 54.840 -0.004 0.000 0.755 239 L CB -0.732 41.280 42.059 -0.079 0.000 0.904 239 L HN 0.121 nan 8.230 nan 0.000 0.435 240 T N 0.107 114.691 114.554 0.050 0.000 2.708 240 T HA -0.150 4.198 4.350 -0.002 0.000 0.266 240 T C 1.808 176.507 174.700 -0.002 0.000 1.037 240 T CA 1.206 63.329 62.100 0.039 0.000 1.146 240 T CB -0.196 68.705 68.868 0.054 0.000 0.865 240 T HN 0.062 nan 8.240 nan 0.000 0.435 241 L N 0.955 122.182 121.223 0.007 0.000 2.465 241 L HA 0.061 4.400 4.340 -0.002 0.000 0.224 241 L C 2.470 179.316 176.870 -0.040 0.000 1.145 241 L CA 1.066 55.902 54.840 -0.007 0.000 0.834 241 L CB -0.480 41.594 42.059 0.026 0.000 0.944 241 L HN 0.178 nan 8.230 nan 0.000 0.451 242 Q N -0.215 119.552 119.800 -0.056 0.000 2.137 242 Q HA -0.089 4.250 4.340 -0.002 0.000 0.198 242 Q C 2.112 177.932 176.000 -0.299 0.000 0.960 242 Q CA 1.544 57.240 55.803 -0.178 0.000 0.847 242 Q CB -0.048 28.613 28.738 -0.129 0.000 0.915 242 Q HN 0.510 nan 8.270 nan 0.000 0.448 243 I N -0.284 120.261 120.570 -0.042 0.000 2.163 243 I HA -0.251 3.918 4.170 -0.002 0.000 0.240 243 I C 1.953 178.113 176.117 0.072 0.000 1.081 243 I CA 1.009 62.414 61.300 0.177 0.000 1.353 243 I CB -0.219 37.895 38.000 0.190 0.000 1.054 243 I HN 0.214 nan 8.210 nan 0.000 0.407 244 L N -0.328 120.831 121.223 -0.107 0.000 2.068 244 L HA -0.132 4.206 4.340 -0.002 0.000 0.204 244 L C 2.354 179.214 176.870 -0.016 0.000 1.076 244 L CA 0.783 55.526 54.840 -0.162 0.000 0.753 244 L CB -0.428 41.506 42.059 -0.207 0.000 0.910 244 L HN 0.264 nan 8.230 nan 0.000 0.439 245 L N -0.812 120.379 121.223 -0.053 0.000 2.341 245 L HA -0.009 4.330 4.340 -0.002 0.000 0.214 245 L C 2.044 178.823 176.870 -0.152 0.000 1.115 245 L CA 1.018 55.823 54.840 -0.060 0.000 0.820 245 L CB 0.040 42.082 42.059 -0.028 0.000 0.944 245 L HN 0.119 nan 8.230 nan 0.000 0.452 246 V N -2.226 117.544 119.914 -0.240 0.000 2.721 246 V HA -0.109 4.009 4.120 -0.002 0.000 0.236 246 V C 2.070 178.067 176.094 -0.160 0.000 1.116 246 V CA 0.484 62.559 62.300 -0.375 0.000 1.148 246 V CB -0.570 30.879 31.823 -0.623 0.000 0.886 246 V HN 0.159 nan 8.190 nan 0.000 0.490 247 Y N -0.718 119.608 120.300 0.045 0.000 2.130 247 Y HA -0.126 4.423 4.550 -0.002 0.000 0.287 247 Y C 2.432 178.373 175.900 0.069 0.000 1.124 247 Y CA 1.746 59.883 58.100 0.062 0.000 1.118 247 Y CB -0.452 38.079 38.460 0.118 0.000 0.994 247 Y HN 0.085 nan 8.280 nan 0.000 0.497 248 F N -0.477 119.531 119.950 0.096 0.000 2.202 248 F HA -0.265 4.260 4.527 -0.002 0.000 0.301 248 F C 2.220 178.027 175.800 0.012 0.000 1.082 248 F CA 0.885 58.908 58.000 0.039 0.000 1.313 248 F CB -0.346 38.684 39.000 0.050 0.000 1.024 248 F HN -0.132 nan 8.300 nan 0.000 0.495 249 V N -0.601 119.414 119.914 0.170 0.000 2.283 249 V HA -0.264 3.854 4.120 -0.002 0.000 0.243 249 V C 2.100 178.231 176.094 0.062 0.000 1.039 249 V CA 1.341 63.688 62.300 0.079 0.000 1.016 249 V CB -0.487 31.351 31.823 0.024 0.000 0.650 249 V HN 0.189 nan 8.190 nan 0.000 0.449 250 L N -0.676 120.588 121.223 0.069 0.000 2.201 250 L HA -0.048 4.291 4.340 -0.002 0.000 0.212 250 L C 2.057 179.000 176.870 0.121 0.000 1.105 250 L CA 1.652 56.563 54.840 0.118 0.000 0.775 250 L CB -0.514 41.621 42.059 0.127 0.000 0.913 250 L HN 0.226 nan 8.230 nan 0.000 0.440 251 L N -1.424 119.798 121.223 -0.003 0.000 2.109 251 L HA -0.172 4.166 4.340 -0.002 0.000 0.207 251 L C 2.456 179.313 176.870 -0.021 0.000 1.086 251 L CA 0.796 55.581 54.840 -0.092 0.000 0.760 251 L CB -0.379 41.493 42.059 -0.310 0.000 0.910 251 L HN 0.134 nan 8.230 nan 0.000 0.437 252 K N 0.906 121.297 120.400 -0.015 0.000 2.057 252 K HA -0.163 4.155 4.320 -0.002 0.000 0.206 252 K C 1.978 178.585 176.600 0.012 0.000 1.050 252 K CA 1.214 57.497 56.287 -0.006 0.000 0.935 252 K CB -0.237 32.268 32.500 0.008 0.000 0.715 252 K HN 0.318 nan 8.250 nan 0.000 0.439 253 I N -1.067 119.526 120.570 0.039 0.000 2.394 253 I HA -0.221 3.947 4.170 -0.002 0.000 0.251 253 I C 0.917 176.972 176.117 -0.104 0.000 1.136 253 I CA 1.465 62.753 61.300 -0.020 0.000 1.425 253 I CB -0.000 37.991 38.000 -0.014 0.000 1.079 253 I HN 0.145 nan 8.210 nan 0.000 0.425 254 Y N 1.692 121.971 120.300 -0.036 0.000 2.490 254 Y HA 0.281 4.830 4.550 -0.002 0.000 0.281 254 Y C 1.911 177.784 175.900 -0.045 0.000 1.174 254 Y CA 0.693 58.770 58.100 -0.039 0.000 1.295 254 Y CB 0.382 38.814 38.460 -0.047 0.000 1.062 254 Y HN 0.444 nan 8.280 nan 0.000 0.522 255 G N 0.784 109.610 108.800 0.044 0.000 2.217 255 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.246 255 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.246 255 G C 0.301 175.201 174.900 -0.001 0.000 0.990 255 G CA 0.103 45.207 45.100 0.007 0.000 0.627 255 G HN 0.316 nan 8.290 nan 0.000 0.522 256 I N 1.761 122.332 120.570 0.001 0.000 2.533 256 I HA 0.533 4.701 4.170 -0.002 0.000 0.284 256 I C 0.206 176.283 176.117 -0.067 0.000 1.109 256 I CA -0.825 60.456 61.300 -0.031 0.000 1.412 256 I CB 0.840 38.814 38.000 -0.043 0.000 1.396 256 I HN 0.126 nan 8.210 nan 0.000 0.543 257 D N 9.269 129.637 120.400 -0.054 0.000 2.363 257 D HA 0.172 4.811 4.640 -0.002 0.000 0.263 257 D C -1.837 174.401 176.300 -0.103 0.000 1.258 257 D CA -1.848 52.112 54.000 -0.067 0.000 0.907 257 D CB 1.239 42.016 40.800 -0.039 0.000 1.107 257 D HN 0.367 nan 8.370 nan 0.000 0.495 258 P HA -0.047 nan 4.420 nan 0.000 0.219 258 P C 1.188 178.279 177.300 -0.349 0.000 1.150 258 P CA 0.889 63.702 63.100 -0.477 0.000 0.814 258 P CB 0.181 31.349 31.700 -0.888 0.000 0.787 259 I N -1.428 119.048 120.570 -0.157 0.000 2.584 259 I HA -0.086 4.083 4.170 -0.002 0.000 0.255 259 I C 2.581 178.731 176.117 0.055 0.000 1.145 259 I CA 1.533 62.838 61.300 0.007 0.000 1.462 259 I CB -1.252 36.785 38.000 0.062 0.000 1.102 259 I HN -0.111 nan 8.210 nan 0.000 0.433 260 S N 0.889 116.608 115.700 0.032 0.000 2.453 260 S HA -0.136 4.332 4.470 -0.002 0.000 0.231 260 S C 1.958 176.579 174.600 0.035 0.000 1.005 260 S CA 0.817 59.042 58.200 0.042 0.000 0.949 260 S CB -0.589 62.600 63.200 -0.019 0.000 0.774 260 S HN 0.368 nan 8.310 nan 0.000 0.510 261 F N 1.861 121.742 119.950 -0.115 0.000 2.113 261 F HA -0.036 4.489 4.527 -0.002 0.000 0.297 261 F C 1.832 177.625 175.800 -0.012 0.000 1.103 261 F CA 1.026 58.961 58.000 -0.109 0.000 1.248 261 F CB 0.012 38.915 39.000 -0.162 0.000 0.999 261 F HN 0.151 nan 8.300 nan 0.000 0.475 262 I N 1.460 122.117 120.570 0.144 0.000 2.315 262 I HA -0.232 3.937 4.170 -0.002 0.000 0.248 262 I C 2.713 178.857 176.117 0.045 0.000 1.117 262 I CA 1.687 63.056 61.300 0.116 0.000 1.404 262 I CB -2.121 36.026 38.000 0.244 0.000 1.071 262 I HN 0.229 nan 8.210 nan 0.000 0.419 263 K N 0.219 120.667 120.400 0.081 0.000 2.063 263 K HA -0.205 4.113 4.320 -0.002 0.000 0.208 263 K C 2.006 178.625 176.600 0.032 0.000 1.048 263 K CA 1.795 58.129 56.287 0.078 0.000 0.928 263 K CB -1.415 31.166 32.500 0.136 0.000 0.713 263 K HN 0.550 nan 8.250 nan 0.000 0.442 264 H N -1.366 117.622 119.070 -0.136 0.000 2.415 264 H HA 0.248 4.803 4.556 -0.002 0.000 0.297 264 H C 2.303 177.496 175.328 -0.225 0.000 1.048 264 H CA 0.728 56.672 56.048 -0.174 0.000 1.365 264 H CB 0.369 30.009 29.762 -0.202 0.000 1.421 264 H HN 0.541 nan 8.280 nan 0.000 0.533 265 A N 1.332 124.028 122.820 -0.207 0.000 2.238 265 A HA 0.036 4.355 4.320 -0.002 0.000 0.208 265 A C 2.390 179.910 177.584 -0.107 0.000 1.177 265 A CA 0.886 52.772 52.037 -0.253 0.000 0.804 265 A CB -0.490 18.213 19.000 -0.495 0.000 0.823 265 A HN 0.442 nan 8.150 nan 0.000 0.482 266 K N 0.653 121.014 120.400 -0.066 0.000 2.074 266 K HA -0.259 4.060 4.320 -0.002 0.000 0.209 266 K C 1.453 178.046 176.600 -0.013 0.000 1.048 266 K CA 2.233 58.505 56.287 -0.026 0.000 0.926 266 K CB -1.138 31.347 32.500 -0.024 0.000 0.713 266 K HN 0.588 nan 8.250 nan 0.000 0.444 267 D N -0.333 120.054 120.400 -0.021 0.000 2.144 267 D HA 0.068 4.707 4.640 -0.002 0.000 0.200 267 D C 2.205 178.526 176.300 0.036 0.000 0.978 267 D CA 1.435 55.440 54.000 0.009 0.000 0.833 267 D CB -0.075 40.725 40.800 0.000 0.000 0.961 267 D HN 0.523 nan 8.370 nan 0.000 0.470 268 A N -0.008 122.819 122.820 0.012 0.000 1.929 268 A HA -0.060 4.258 4.320 -0.002 0.000 0.216 268 A C 2.103 179.720 177.584 0.054 0.000 1.176 268 A CA 0.880 52.933 52.037 0.027 0.000 0.628 268 A CB -0.438 18.557 19.000 -0.008 0.000 0.816 268 A HN 0.102 nan 8.150 nan 0.000 0.444 269 M N -0.696 118.931 119.600 0.045 0.000 2.077 269 M HA -0.069 4.410 4.480 -0.002 0.000 0.261 269 M C 2.001 178.377 176.300 0.125 0.000 1.070 269 M CA 1.156 56.505 55.300 0.081 0.000 1.125 269 M CB -0.244 32.394 32.600 0.062 0.000 1.339 269 M HN 0.282 nan 8.290 nan 0.000 0.409 270 L N -0.279 120.997 121.223 0.090 0.000 2.017 270 L HA -0.200 4.138 4.340 -0.002 0.000 0.208 270 L C 2.420 179.408 176.870 0.196 0.000 1.073 270 L CA 1.993 56.897 54.840 0.107 0.000 0.745 270 L CB -1.701 40.385 42.059 0.045 0.000 0.894 270 L HN 0.362 nan 8.230 nan 0.000 0.432 271 T N 0.281 114.943 114.554 0.180 0.000 2.652 271 T HA -0.207 4.142 4.350 -0.002 0.000 0.267 271 T C 1.965 176.786 174.700 0.202 0.000 1.039 271 T CA 1.606 63.847 62.100 0.236 0.000 1.153 271 T CB -0.325 68.669 68.868 0.211 0.000 0.863 271 T HN 0.449 nan 8.240 nan 0.000 0.428 272 A N 0.912 123.826 122.820 0.156 0.000 1.917 272 A HA -0.106 4.213 4.320 -0.002 0.000 0.219 272 A C 2.040 179.713 177.584 0.148 0.000 1.182 272 A CA 1.702 53.812 52.037 0.122 0.000 0.633 272 A CB -1.087 17.974 19.000 0.101 0.000 0.819 272 A HN 0.484 nan 8.150 nan 0.000 0.448 273 F N 0.713 120.701 119.950 0.063 0.000 2.046 273 F HA -0.190 4.336 4.527 -0.002 0.000 0.297 273 F C 2.263 178.107 175.800 0.073 0.000 1.123 273 F CA 2.395 60.435 58.000 0.067 0.000 1.199 273 F CB -0.216 38.831 39.000 0.078 0.000 0.972 273 F HN 0.041 nan 8.300 nan 0.000 0.474 274 V N -0.740 119.351 119.914 0.295 0.000 2.591 274 V HA -0.206 3.912 4.120 -0.002 0.000 0.249 274 V C 2.112 178.282 176.094 0.128 0.000 1.053 274 V CA 2.055 64.476 62.300 0.203 0.000 1.068 274 V CB -1.146 30.832 31.823 0.259 0.000 0.689 274 V HN 0.430 nan 8.190 nan 0.000 0.462 275 T N -0.856 113.780 114.554 0.137 0.000 2.851 275 T HA -0.050 4.299 4.350 -0.002 0.000 0.262 275 T C 1.412 176.122 174.700 0.018 0.000 1.043 275 T CA 1.023 63.176 62.100 0.088 0.000 1.140 275 T CB -0.150 68.753 68.868 0.059 0.000 0.872 275 T HN 0.403 nan 8.240 nan 0.000 0.446 276 R N -0.073 120.417 120.500 -0.016 0.000 3.977 276 R HA -0.130 4.209 4.340 -0.002 0.000 0.428 276 R C 0.235 176.507 176.300 -0.046 0.000 1.079 276 R CA 0.872 56.934 56.100 -0.063 0.000 1.269 276 R CB -2.082 28.162 30.300 -0.093 0.000 1.856 276 R HN 0.362 nan 8.270 nan 0.000 0.551 277 S N -0.282 115.403 115.700 -0.025 0.000 2.423 277 S HA 0.377 4.846 4.470 -0.002 0.000 0.317 277 S C 0.997 175.586 174.600 -0.019 0.000 1.065 277 S CA -0.195 57.989 58.200 -0.027 0.000 1.111 277 S CB 1.675 64.857 63.200 -0.029 0.000 0.968 277 S HN 0.263 nan 8.310 nan 0.000 0.474 278 S N 3.453 119.140 115.700 -0.021 0.000 2.368 278 S HA -0.090 4.378 4.470 -0.002 0.000 0.225 278 S C 2.150 176.743 174.600 -0.011 0.000 1.030 278 S CA 1.791 59.983 58.200 -0.013 0.000 0.999 278 S CB -0.335 62.852 63.200 -0.022 0.000 0.844 278 S HN 0.794 nan 8.310 nan 0.000 0.459 279 S N 0.171 115.862 115.700 -0.015 0.000 2.383 279 S HA 0.009 4.477 4.470 -0.002 0.000 0.227 279 S C 1.916 176.505 174.600 -0.019 0.000 1.026 279 S CA 1.490 59.683 58.200 -0.011 0.000 0.981 279 S CB -0.684 62.510 63.200 -0.010 0.000 0.818 279 S HN 0.617 nan 8.310 nan 0.000 0.472 280 G N -0.379 108.402 108.800 -0.031 0.000 2.534 280 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.217 280 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.217 280 G C 1.273 176.135 174.900 -0.064 0.000 1.128 280 G CA 1.104 46.172 45.100 -0.054 0.000 0.784 280 G HN 0.552 nan 8.290 nan 0.000 0.542 281 T N 1.044 115.578 114.554 -0.033 0.000 3.081 281 T HA 0.061 4.409 4.350 -0.002 0.000 0.255 281 T C 2.138 176.836 174.700 -0.003 0.000 1.113 281 T CA -0.158 61.934 62.100 -0.015 0.000 1.082 281 T CB 0.061 68.940 68.868 0.018 0.000 0.939 281 T HN 0.071 nan 8.240 nan 0.000 0.506 282 L N 2.255 123.477 121.223 -0.003 0.000 2.051 282 L HA -0.061 4.277 4.340 -0.002 0.000 0.214 282 L C -0.859 176.022 176.870 0.018 0.000 1.076 282 L CA 2.063 56.912 54.840 0.015 0.000 0.758 282 L CB -1.351 40.719 42.059 0.017 0.000 0.890 282 L HN 0.156 nan 8.230 nan 0.000 0.433 283 P HA -0.128 nan 4.420 nan 0.000 0.216 283 P C 2.134 179.445 177.300 0.018 0.000 1.153 283 P CA 1.070 64.153 63.100 -0.029 0.000 0.848 283 P CB 0.010 31.674 31.700 -0.061 0.000 0.787 284 V N -0.844 119.083 119.914 0.023 0.000 3.041 284 V HA -0.128 3.991 4.120 -0.002 0.000 0.260 284 V C 1.810 177.927 176.094 0.038 0.000 1.105 284 V CA 2.199 64.526 62.300 0.046 0.000 1.125 284 V CB -1.250 30.608 31.823 0.059 0.000 0.730 284 V HN 0.172 nan 8.190 nan 0.000 0.479 285 T N -0.297 114.277 114.554 0.034 0.000 2.896 285 T HA -0.048 4.301 4.350 -0.002 0.000 0.263 285 T C 1.769 176.478 174.700 0.015 0.000 1.050 285 T CA 1.479 63.590 62.100 0.018 0.000 1.140 285 T CB -0.142 68.743 68.868 0.029 0.000 0.877 285 T HN 0.354 nan 8.240 nan 0.000 0.457 286 M N 0.415 120.067 119.600 0.086 0.000 2.254 286 M HA 0.084 4.562 4.480 -0.002 0.000 0.265 286 M C 2.525 178.893 176.300 0.113 0.000 1.066 286 M CA 1.017 56.416 55.300 0.166 0.000 1.123 286 M CB -0.168 32.655 32.600 0.372 0.000 1.388 286 M HN 0.011 nan 8.290 nan 0.000 0.425 287 R N 0.169 120.785 120.500 0.194 0.000 2.115 287 R HA -0.060 4.279 4.340 -0.002 0.000 0.226 287 R C 1.840 178.117 176.300 -0.039 0.000 1.100 287 R CA 0.946 57.145 56.100 0.164 0.000 0.980 287 R CB -0.009 30.426 30.300 0.226 0.000 0.875 287 R HN 0.214 nan 8.270 nan 0.000 0.445 288 V N 0.887 120.763 119.914 -0.063 0.000 2.358 288 V HA -0.188 3.931 4.120 -0.002 0.000 0.246 288 V C 2.415 178.399 176.094 -0.184 0.000 1.047 288 V CA 1.884 64.120 62.300 -0.107 0.000 1.035 288 V CB -0.397 31.367 31.823 -0.098 0.000 0.658 288 V HN 0.461 nan 8.190 nan 0.000 0.452 289 A N -0.269 122.369 122.820 -0.303 0.000 1.930 289 A HA -0.218 4.100 4.320 -0.002 0.000 0.217 289 A C 2.314 179.522 177.584 -0.627 0.000 1.175 289 A CA 1.956 53.707 52.037 -0.477 0.000 0.627 289 A CB -0.411 18.202 19.000 -0.644 0.000 0.815 289 A HN 0.545 nan 8.150 nan 0.000 0.443 290 K N 0.121 120.095 120.400 -0.710 0.000 2.002 290 K HA -0.157 4.161 4.320 -0.002 0.000 0.209 290 K C 1.194 177.669 176.600 -0.209 0.000 1.048 290 K CA 1.789 57.812 56.287 -0.441 0.000 0.930 290 K CB -0.189 32.073 32.500 -0.396 0.000 0.714 290 K HN 0.473 nan 8.250 nan 0.000 0.438 291 E N 0.417 120.521 120.200 -0.159 0.000 2.403 291 E HA -0.005 4.344 4.350 -0.002 0.000 0.187 291 E C 0.942 177.555 176.600 0.022 0.000 1.073 291 E CA 0.077 56.435 56.400 -0.070 0.000 0.888 291 E CB 0.187 29.846 29.700 -0.069 0.000 1.035 291 E HN 0.498 nan 8.360 nan 0.000 0.471 292 M N -3.248 116.351 119.600 -0.001 0.000 2.346 292 M HA 0.393 4.872 4.480 -0.002 0.000 0.280 292 M C 0.852 177.128 176.300 -0.039 0.000 1.075 292 M CA 0.371 55.694 55.300 0.037 0.000 0.989 292 M CB 0.629 33.210 32.600 -0.031 0.000 1.447 292 M HN 0.023 nan 8.290 nan 0.000 0.511 293 G N 2.629 111.404 108.800 -0.042 0.000 2.171 293 G HA2 -0.171 3.787 3.960 -0.002 0.000 0.238 293 G HA3 -0.171 3.787 3.960 -0.002 0.000 0.238 293 G C -0.276 174.623 174.900 -0.001 0.000 1.039 293 G CA 0.014 45.102 45.100 -0.020 0.000 0.759 293 G HN 0.601 nan 8.290 nan 0.000 0.501 294 I N 1.426 121.996 120.570 -0.001 0.000 2.499 294 I HA 0.410 4.578 4.170 -0.002 0.000 0.296 294 I C 1.295 177.546 176.117 0.223 0.000 0.992 294 I CA -0.355 60.997 61.300 0.087 0.000 1.297 294 I CB 1.599 39.650 38.000 0.084 0.000 1.410 294 I HN 0.369 nan 8.210 nan 0.000 0.507 295 S N 3.615 119.423 115.700 0.179 0.000 2.564 295 S HA 0.127 4.596 4.470 -0.002 0.000 0.278 295 S C 0.742 175.397 174.600 0.092 0.000 1.333 295 S CA -0.565 57.714 58.200 0.131 0.000 1.048 295 S CB 1.194 64.422 63.200 0.046 0.000 0.900 295 S HN 0.664 nan 8.310 nan 0.000 0.505 296 E N 2.405 122.556 120.200 -0.081 0.000 2.333 296 E HA -0.103 4.246 4.350 -0.002 0.000 0.198 296 E C 2.020 178.434 176.600 -0.310 0.000 1.007 296 E CA 0.921 57.042 56.400 -0.464 0.000 0.845 296 E CB -0.568 28.958 29.700 -0.290 0.000 0.766 296 E HN 0.948 nan 8.360 nan 0.000 0.507 297 G N 1.253 109.970 108.800 -0.137 0.000 2.422 297 G HA2 -0.201 3.757 3.960 -0.002 0.000 0.218 297 G HA3 -0.201 3.757 3.960 -0.002 0.000 0.218 297 G C 1.491 176.372 174.900 -0.033 0.000 1.146 297 G CA 0.413 45.462 45.100 -0.084 0.000 0.769 297 G HN 0.081 nan 8.290 nan 0.000 0.547 298 I N 0.095 120.666 120.570 0.001 0.000 2.405 298 I HA 0.034 4.202 4.170 -0.002 0.000 0.236 298 I C 2.652 178.837 176.117 0.114 0.000 1.071 298 I CA 0.788 62.137 61.300 0.082 0.000 1.398 298 I CB -1.670 36.386 38.000 0.093 0.000 1.162 298 I HN 0.461 nan 8.210 nan 0.000 0.432 299 Y N 1.625 121.965 120.300 0.067 0.000 2.352 299 Y HA 0.035 4.584 4.550 -0.002 0.000 0.292 299 Y C 2.516 178.470 175.900 0.090 0.000 1.136 299 Y CA 1.336 59.475 58.100 0.065 0.000 1.227 299 Y CB -1.059 37.431 38.460 0.049 0.000 0.991 299 Y HN 0.160 nan 8.280 nan 0.000 0.545 300 S N 0.194 115.689 115.700 -0.341 0.000 2.515 300 S HA -0.053 4.415 4.470 -0.002 0.000 0.231 300 S C 1.571 176.210 174.600 0.064 0.000 0.987 300 S CA 1.080 59.176 58.200 -0.174 0.000 0.936 300 S CB -0.863 62.169 63.200 -0.280 0.000 0.766 300 S HN 0.606 nan 8.310 nan 0.000 0.528 301 F N 2.052 121.976 119.950 -0.045 0.000 2.453 301 F HA 0.057 4.582 4.527 -0.003 0.000 0.284 301 F C 2.466 178.307 175.800 0.068 0.000 1.065 301 F CA 1.790 59.794 58.000 0.007 0.000 1.411 301 F CB -0.411 38.580 39.000 -0.015 0.000 1.131 301 F HN 0.163 nan 8.300 nan 0.000 0.582 302 T N -0.628 113.838 114.554 -0.148 0.000 2.896 302 T HA -0.032 4.317 4.350 -0.002 0.000 0.263 302 T C 2.127 176.826 174.700 -0.001 0.000 1.050 302 T CA 1.367 63.343 62.100 -0.206 0.000 1.140 302 T CB -0.834 68.001 68.868 -0.056 0.000 0.877 302 T HN 0.339 nan 8.240 nan 0.000 0.457 303 L N 1.106 122.371 121.223 0.071 0.000 2.044 303 L HA 0.079 4.417 4.340 -0.002 0.000 0.205 303 L C -0.368 176.536 176.870 0.057 0.000 1.075 303 L CA 1.120 56.021 54.840 0.102 0.000 0.747 303 L CB -1.343 40.811 42.059 0.159 0.000 0.903 303 L HN 0.246 nan 8.230 nan 0.000 0.435 304 P HA -0.135 nan 4.420 nan 0.000 0.222 304 P C 1.705 179.006 177.300 0.002 0.000 1.153 304 P CA 0.836 63.955 63.100 0.032 0.000 0.798 304 P CB 0.121 31.855 31.700 0.057 0.000 0.796 305 L N 0.009 121.202 121.223 -0.050 0.000 2.056 305 L HA 0.058 4.396 4.340 -0.002 0.000 0.207 305 L C 2.247 179.112 176.870 -0.008 0.000 1.078 305 L CA 2.189 56.999 54.840 -0.049 0.000 0.749 305 L CB -1.531 40.400 42.059 -0.213 0.000 0.901 305 L HN -0.050 nan 8.230 nan 0.000 0.433 306 G N -1.172 107.632 108.800 0.006 0.000 2.443 306 G HA2 -0.172 3.786 3.960 -0.002 0.000 0.219 306 G HA3 -0.172 3.786 3.960 -0.002 0.000 0.219 306 G C 1.430 176.226 174.900 -0.172 0.000 1.131 306 G CA 0.504 45.469 45.100 -0.224 0.000 0.775 306 G HN 0.579 nan 8.290 nan 0.000 0.547 307 A N 0.285 123.066 122.820 -0.065 0.000 2.235 307 A HA 0.293 4.611 4.320 -0.002 0.000 0.208 307 A C 2.202 179.761 177.584 -0.042 0.000 1.172 307 A CA 1.960 53.970 52.037 -0.044 0.000 0.786 307 A CB -0.317 18.677 19.000 -0.010 0.000 0.804 307 A HN 0.477 nan 8.150 nan 0.000 0.479 308 T N -5.443 109.082 114.554 -0.049 0.000 2.966 308 T HA 0.284 4.633 4.350 -0.002 0.000 0.254 308 T C 1.148 175.824 174.700 -0.039 0.000 0.961 308 T CA 0.551 62.634 62.100 -0.028 0.000 0.915 308 T CB -0.108 68.761 68.868 0.003 0.000 1.186 308 T HN 0.046 nan 8.240 nan 0.000 0.505 309 I N 1.314 121.835 120.570 -0.082 0.000 3.971 309 I HA 0.349 4.518 4.170 -0.002 0.000 0.303 309 I C 0.603 176.615 176.117 -0.175 0.000 1.233 309 I CA -0.029 61.225 61.300 -0.076 0.000 1.346 309 I CB 0.412 38.420 38.000 0.013 0.000 1.273 309 I HN 0.262 nan 8.210 nan 0.000 0.448 310 N N 1.676 120.142 118.700 -0.390 0.000 2.558 310 N HA 0.194 4.933 4.740 -0.002 0.000 0.233 310 N C -0.769 174.613 175.510 -0.212 0.000 1.038 310 N CA -0.102 52.667 53.050 -0.468 0.000 0.934 310 N CB 0.428 38.248 38.487 -1.113 0.000 1.175 310 N HN -0.040 nan 8.380 nan 0.000 0.512 311 M N 3.123 122.662 119.600 -0.102 0.000 2.325 311 M HA 0.227 4.706 4.480 -0.002 0.000 0.305 311 M C 0.336 176.639 176.300 0.005 0.000 1.047 311 M CA -0.560 54.716 55.300 -0.039 0.000 0.981 311 M CB 0.832 33.416 32.600 -0.026 0.000 1.307 311 M HN 0.326 nan 8.290 nan 0.000 0.418 312 D N 1.078 121.499 120.400 0.036 0.000 2.103 312 D HA -0.025 4.613 4.640 -0.002 0.000 0.199 312 D C 1.793 178.136 176.300 0.071 0.000 0.978 312 D CA 1.441 55.487 54.000 0.076 0.000 0.829 312 D CB 0.060 40.958 40.800 0.164 0.000 0.981 312 D HN 0.712 nan 8.370 nan 0.000 0.464 313 G N -0.279 108.561 108.800 0.067 0.000 2.471 313 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.219 313 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.219 313 G C 1.664 176.591 174.900 0.046 0.000 1.125 313 G CA 1.124 46.248 45.100 0.040 0.000 0.775 313 G HN 0.220 nan 8.290 nan 0.000 0.548 314 T N 1.290 115.870 114.554 0.043 0.000 2.770 314 T HA 0.122 4.470 4.350 -0.002 0.000 0.263 314 T C 2.870 177.657 174.700 0.144 0.000 1.039 314 T CA 1.214 63.366 62.100 0.087 0.000 1.142 314 T CB -0.295 68.595 68.868 0.037 0.000 0.868 314 T HN 0.335 nan 8.240 nan 0.000 0.435 315 A N 1.266 124.138 122.820 0.086 0.000 1.917 315 A HA -0.079 4.240 4.320 -0.002 0.000 0.219 315 A C 2.267 179.890 177.584 0.064 0.000 1.182 315 A CA 1.583 53.662 52.037 0.070 0.000 0.633 315 A CB -0.922 18.108 19.000 0.051 0.000 0.819 315 A HN 0.484 nan 8.150 nan 0.000 0.448 316 L N -1.932 119.329 121.223 0.064 0.000 2.056 316 L HA -0.138 4.200 4.340 -0.002 0.000 0.207 316 L C 2.477 179.374 176.870 0.045 0.000 1.078 316 L CA 2.164 57.027 54.840 0.038 0.000 0.749 316 L CB -0.454 41.623 42.059 0.028 0.000 0.901 316 L HN 0.558 nan 8.230 nan 0.000 0.433 317 Y N 0.342 120.619 120.300 -0.038 0.000 2.165 317 Y HA -0.316 4.233 4.550 -0.002 0.000 0.286 317 Y C 2.421 178.317 175.900 -0.008 0.000 1.155 317 Y CA 2.143 60.217 58.100 -0.044 0.000 1.164 317 Y CB -0.237 38.188 38.460 -0.059 0.000 0.978 317 Y HN 0.331 nan 8.280 nan 0.000 0.513 318 Q N -0.496 119.266 119.800 -0.064 0.000 2.187 318 Q HA -0.006 4.333 4.340 -0.002 0.000 0.199 318 Q C 2.518 178.476 176.000 -0.071 0.000 0.957 318 Q CA 0.953 56.683 55.803 -0.123 0.000 0.857 318 Q CB -0.353 28.420 28.738 0.058 0.000 0.929 318 Q HN 0.652 nan 8.270 nan 0.000 0.453 319 G N 0.192 108.978 108.800 -0.025 0.000 2.402 319 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.216 319 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.216 319 G C 1.395 176.300 174.900 0.008 0.000 1.162 319 G CA 0.708 45.813 45.100 0.008 0.000 0.777 319 G HN 0.301 nan 8.290 nan 0.000 0.539 320 V N -0.366 119.512 119.914 -0.061 0.000 3.129 320 V HA 0.002 4.121 4.120 -0.002 0.000 0.259 320 V C 2.482 178.581 176.094 0.009 0.000 1.116 320 V CA 1.371 63.643 62.300 -0.046 0.000 1.127 320 V CB -0.285 31.491 31.823 -0.077 0.000 0.742 320 V HN 0.428 nan 8.190 nan 0.000 0.474 321 C N -0.468 118.763 119.300 -0.114 0.000 2.504 321 C HA 0.009 4.468 4.460 -0.002 0.000 0.279 321 C C 2.698 177.741 174.990 0.088 0.000 1.358 321 C CA 1.213 60.167 59.018 -0.107 0.000 1.747 321 C CB -0.767 26.697 27.740 -0.460 0.000 2.037 321 C HN 0.642 nan 8.230 nan 0.000 0.503 322 T N 0.944 115.554 114.554 0.093 0.000 2.746 322 T HA -0.144 4.205 4.350 -0.002 0.000 0.267 322 T C 1.413 176.205 174.700 0.153 0.000 1.039 322 T CA 1.552 63.725 62.100 0.122 0.000 1.142 322 T CB -0.393 68.546 68.868 0.119 0.000 0.866 322 T HN 0.396 nan 8.240 nan 0.000 0.444 323 F N 0.539 120.512 119.950 0.038 0.000 2.171 323 F HA 0.068 4.594 4.527 -0.002 0.000 0.300 323 F C 1.906 177.747 175.800 0.068 0.000 1.090 323 F CA 0.453 58.479 58.000 0.043 0.000 1.293 323 F CB -0.618 38.407 39.000 0.042 0.000 1.013 323 F HN 0.130 nan 8.300 nan 0.000 0.486 324 F N 0.593 120.629 119.950 0.143 0.000 2.102 324 F HA -0.204 4.321 4.527 -0.002 0.000 0.298 324 F C 2.069 177.892 175.800 0.038 0.000 1.105 324 F CA 1.754 59.798 58.000 0.074 0.000 1.239 324 F CB -0.435 38.584 39.000 0.031 0.000 0.991 324 F HN -0.116 nan 8.300 nan 0.000 0.474 325 I N 0.011 120.684 120.570 0.172 0.000 2.500 325 I HA -0.148 4.021 4.170 -0.002 0.000 0.252 325 I C 2.631 178.709 176.117 -0.065 0.000 1.142 325 I CA 0.880 62.214 61.300 0.058 0.000 1.451 325 I CB -0.930 37.173 38.000 0.171 0.000 1.093 325 I HN 0.211 nan 8.210 nan 0.000 0.430 326 A N 1.142 123.914 122.820 -0.080 0.000 1.930 326 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 326 A C 2.031 179.517 177.584 -0.163 0.000 1.175 326 A CA 1.960 53.908 52.037 -0.148 0.000 0.627 326 A CB -0.942 17.905 19.000 -0.254 0.000 0.815 326 A HN 0.479 nan 8.150 nan 0.000 0.443 327 N N -0.150 118.452 118.700 -0.164 0.000 2.188 327 N HA -0.025 4.714 4.740 -0.002 0.000 0.184 327 N C 1.850 177.249 175.510 -0.185 0.000 1.018 327 N CA 0.831 53.791 53.050 -0.149 0.000 0.858 327 N CB -0.186 38.240 38.487 -0.101 0.000 0.989 327 N HN 0.488 nan 8.380 nan 0.000 0.426 328 A N 0.649 123.305 122.820 -0.274 0.000 2.015 328 A HA 0.005 4.324 4.320 -0.002 0.000 0.219 328 A C 1.830 179.329 177.584 -0.142 0.000 1.163 328 A CA 0.859 52.738 52.037 -0.263 0.000 0.646 328 A CB -0.205 18.570 19.000 -0.375 0.000 0.806 328 A HN 0.200 nan 8.150 nan 0.000 0.448 329 L N -1.835 119.318 121.223 -0.116 0.000 2.616 329 L HA 0.244 4.583 4.340 -0.002 0.000 0.229 329 L C 1.517 178.342 176.870 -0.074 0.000 1.110 329 L CA 0.515 55.308 54.840 -0.078 0.000 0.884 329 L CB -0.120 41.902 42.059 -0.062 0.000 1.115 329 L HN 0.533 nan 8.230 nan 0.000 0.481 330 G N 0.650 109.397 108.800 -0.088 0.000 2.160 330 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.244 330 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.244 330 G C 0.307 175.161 174.900 -0.078 0.000 1.022 330 G CA 0.370 45.425 45.100 -0.076 0.000 0.741 330 G HN 0.526 nan 8.290 nan 0.000 0.508 331 S N -0.909 114.733 115.700 -0.096 0.000 2.548 331 S HA 0.679 5.148 4.470 -0.002 0.000 0.277 331 S C 1.133 175.658 174.600 -0.126 0.000 1.315 331 S CA 0.993 59.132 58.200 -0.101 0.000 1.050 331 S CB 0.213 63.348 63.200 -0.108 0.000 0.918 331 S HN 1.938 nan 8.310 nan 0.000 0.497 332 H N 1.227 120.235 119.070 -0.104 0.000 2.563 332 H HA 0.481 5.036 4.556 -0.002 0.000 0.272 332 H C 1.764 177.005 175.328 -0.144 0.000 1.005 332 H CA 1.189 57.176 56.048 -0.101 0.000 1.171 332 H CB -1.602 28.122 29.762 -0.063 0.000 1.351 332 H HN 2.403 nan 8.280 nan 0.000 0.602 333 L N -0.027 121.078 121.223 -0.198 0.000 3.742 333 L HA -0.134 4.204 4.340 -0.002 0.000 0.431 333 L C 1.080 177.861 176.870 -0.149 0.000 1.220 333 L CA 1.413 56.092 54.840 -0.267 0.000 0.863 333 L CB -3.211 38.482 42.059 -0.609 0.000 1.751 333 L HN 1.410 nan 8.230 nan 0.000 0.922 334 T N -3.066 111.434 114.554 -0.090 0.000 1.466 334 T HA 0.191 4.540 4.350 -0.002 0.000 0.655 334 T C 1.040 175.728 174.700 -0.021 0.000 0.958 334 T CA 0.926 62.998 62.100 -0.046 0.000 3.476 334 T CB -1.501 67.347 68.868 -0.033 0.000 1.980 334 T HN 2.387 nan 8.240 nan 0.000 0.368 335 V N 2.027 121.932 119.914 -0.015 0.000 2.165 335 V HA 0.475 4.594 4.120 -0.002 0.000 0.233 335 V C 1.499 177.597 176.094 0.007 0.000 1.424 335 V CA 1.424 63.726 62.300 0.003 0.000 1.454 335 V CB -1.105 30.718 31.823 0.000 0.000 1.497 335 V HN 1.552 nan 8.190 nan 0.000 0.494 336 G N 1.448 110.257 108.800 0.014 0.000 4.278 336 G HA2 0.314 4.273 3.960 -0.002 0.000 0.160 336 G HA3 0.314 4.273 3.960 -0.002 0.000 0.160 336 G C 0.636 175.545 174.900 0.014 0.000 2.002 336 G CA 0.672 45.779 45.100 0.012 0.000 1.013 336 G HN 1.722 nan 8.290 nan 0.000 0.315 337 Q N 1.518 121.322 119.800 0.008 0.000 3.207 337 Q HA 0.567 4.906 4.340 -0.002 0.000 0.335 337 Q C 1.110 177.118 176.000 0.015 0.000 1.374 337 Q CA 0.731 56.539 55.803 0.008 0.000 1.023 337 Q CB -0.720 28.018 28.738 0.000 0.000 1.576 337 Q HN 0.898 nan 8.270 nan 0.000 0.515 338 Q N -0.635 119.188 119.800 0.037 0.000 2.198 338 Q HA 0.139 4.477 4.340 -0.002 0.000 0.209 338 Q C 1.361 177.398 176.000 0.062 0.000 0.848 338 Q CA 0.370 56.215 55.803 0.070 0.000 0.974 338 Q CB -0.270 28.560 28.738 0.153 0.000 1.115 338 Q HN 0.778 nan 8.270 nan 0.000 0.494 339 L N -1.852 119.390 121.223 0.033 0.000 2.478 339 L HA 0.146 4.485 4.340 -0.002 0.000 0.223 339 L C 1.442 178.323 176.870 0.019 0.000 1.140 339 L CA 0.832 55.683 54.840 0.018 0.000 0.842 339 L CB -0.475 41.588 42.059 0.007 0.000 0.953 339 L HN -0.115 nan 8.230 nan 0.000 0.452 340 T N 0.906 115.472 114.554 0.021 0.000 2.788 340 T HA -0.048 4.301 4.350 -0.002 0.000 0.268 340 T C 1.917 176.632 174.700 0.025 0.000 1.044 340 T CA 1.995 64.106 62.100 0.018 0.000 1.139 340 T CB -0.351 68.523 68.868 0.011 0.000 0.867 340 T HN 0.354 nan 8.240 nan 0.000 0.454 341 I N 0.866 121.460 120.570 0.039 0.000 2.163 341 I HA -0.143 4.025 4.170 -0.002 0.000 0.240 341 I C 2.539 178.680 176.117 0.040 0.000 1.081 341 I CA 0.812 62.143 61.300 0.052 0.000 1.353 341 I CB -0.683 37.374 38.000 0.096 0.000 1.054 341 I HN 0.052 nan 8.210 nan 0.000 0.407 342 V N 1.014 120.947 119.914 0.032 0.000 2.250 342 V HA -0.326 3.792 4.120 -0.002 0.000 0.250 342 V C 2.472 178.576 176.094 0.016 0.000 1.060 342 V CA 2.203 64.510 62.300 0.013 0.000 1.030 342 V CB -0.618 31.201 31.823 -0.007 0.000 0.643 342 V HN 0.370 nan 8.190 nan 0.000 0.445 343 L N -0.269 120.965 121.223 0.018 0.000 1.994 343 L HA -0.171 4.167 4.340 -0.002 0.000 0.208 343 L C 2.529 179.413 176.870 0.024 0.000 1.071 343 L CA 2.624 57.476 54.840 0.020 0.000 0.745 343 L CB -0.672 41.398 42.059 0.018 0.000 0.892 343 L HN 0.384 nan 8.230 nan 0.000 0.431 344 T N -0.468 114.101 114.554 0.025 0.000 2.951 344 T HA -0.039 4.310 4.350 -0.002 0.000 0.268 344 T C 1.824 176.543 174.700 0.032 0.000 1.073 344 T CA 0.931 63.046 62.100 0.026 0.000 1.134 344 T CB -0.376 68.505 68.868 0.023 0.000 0.884 344 T HN 0.483 nan 8.240 nan 0.000 0.479 345 A N 1.025 123.866 122.820 0.035 0.000 1.968 345 A HA 0.044 4.363 4.320 -0.002 0.000 0.217 345 A C 2.520 180.129 177.584 0.041 0.000 1.169 345 A CA 0.806 52.868 52.037 0.042 0.000 0.638 345 A CB -0.831 18.193 19.000 0.041 0.000 0.812 345 A HN 0.348 nan 8.150 nan 0.000 0.446 346 V N 0.133 120.068 119.914 0.035 0.000 2.295 346 V HA -0.211 3.907 4.120 -0.002 0.000 0.246 346 V C 2.475 178.591 176.094 0.036 0.000 1.049 346 V CA 1.627 63.949 62.300 0.036 0.000 1.024 346 V CB -0.621 31.223 31.823 0.036 0.000 0.648 346 V HN 0.478 nan 8.190 nan 0.000 0.447 347 L N 0.102 121.346 121.223 0.034 0.000 2.131 347 L HA -0.092 4.247 4.340 -0.002 0.000 0.210 347 L C 2.611 179.501 176.870 0.033 0.000 1.092 347 L CA 2.340 57.200 54.840 0.033 0.000 0.759 347 L CB -1.811 40.266 42.059 0.029 0.000 0.903 347 L HN 0.390 nan 8.230 nan 0.000 0.435 348 A N -1.238 121.605 122.820 0.037 0.000 1.968 348 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 348 A C 2.516 180.125 177.584 0.043 0.000 1.169 348 A CA 1.511 53.574 52.037 0.043 0.000 0.638 348 A CB -0.328 18.705 19.000 0.055 0.000 0.812 348 A HN 0.424 nan 8.150 nan 0.000 0.446 349 S N 0.213 115.937 115.700 0.040 0.000 2.345 349 S HA -0.116 4.352 4.470 -0.002 0.000 0.220 349 S C 1.809 176.416 174.600 0.012 0.000 1.031 349 S CA 1.513 59.730 58.200 0.028 0.000 0.996 349 S CB -0.523 62.692 63.200 0.025 0.000 0.882 349 S HN 0.547 nan 8.310 nan 0.000 0.445 350 I N 1.793 122.373 120.570 0.016 0.000 2.163 350 I HA -0.167 4.001 4.170 -0.002 0.000 0.243 350 I C 2.715 178.842 176.117 0.016 0.000 1.085 350 I CA 1.305 62.614 61.300 0.015 0.000 1.347 350 I CB -0.894 37.125 38.000 0.031 0.000 1.044 350 I HN 0.385 nan 8.210 nan 0.000 0.408 351 G N 0.096 108.910 108.800 0.023 0.000 2.432 351 G HA2 -0.139 3.819 3.960 -0.002 0.000 0.219 351 G HA3 -0.139 3.819 3.960 -0.002 0.000 0.219 351 G C 0.879 175.791 174.900 0.019 0.000 1.135 351 G CA 0.516 45.630 45.100 0.023 0.000 0.767 351 G HN 0.316 nan 8.290 nan 0.000 0.550 352 T N 1.407 115.972 114.554 0.017 0.000 2.940 352 T HA 0.467 4.816 4.350 -0.002 0.000 0.309 352 T C 0.591 175.291 174.700 -0.001 0.000 1.056 352 T CA 0.150 62.257 62.100 0.011 0.000 1.137 352 T CB 1.414 70.288 68.868 0.010 0.000 0.976 352 T HN 0.395 nan 8.240 nan 0.000 0.547 353 A N 1.833 124.651 122.820 -0.003 0.000 2.252 353 A HA 0.669 4.988 4.320 -0.002 0.000 0.305 353 A C 1.543 179.116 177.584 -0.019 0.000 1.097 353 A CA -0.342 51.690 52.037 -0.008 0.000 0.849 353 A CB 0.246 19.244 19.000 -0.003 0.000 1.142 353 A HN 0.958 nan 8.150 nan 0.000 0.499 354 G N -1.085 107.704 108.800 -0.018 0.000 3.124 354 G HA2 0.418 4.377 3.960 -0.002 0.000 0.212 354 G HA3 0.418 4.377 3.960 -0.002 0.000 0.212 354 G C 0.576 175.460 174.900 -0.025 0.000 1.181 354 G CA 0.781 45.867 45.100 -0.023 0.000 0.803 354 G HN 1.235 nan 8.290 nan 0.000 0.529 355 V N 0.434 120.334 119.914 -0.024 0.000 3.133 355 V HA 0.474 4.593 4.120 -0.002 0.000 0.305 355 V C -1.070 175.002 176.094 -0.037 0.000 1.084 355 V CA -1.629 60.656 62.300 -0.025 0.000 1.089 355 V CB 0.836 32.648 31.823 -0.018 0.000 1.073 355 V HN 0.067 nan 8.190 nan 0.000 0.477 356 P HA 0.240 nan 4.420 nan 0.000 0.254 356 P C 0.552 177.810 177.300 -0.069 0.000 1.494 356 P CA 1.093 64.161 63.100 -0.053 0.000 0.961 356 P CB 0.308 31.986 31.700 -0.037 0.000 1.493 357 G N -0.829 107.933 108.800 -0.063 0.000 3.193 357 G HA2 0.199 4.157 3.960 -0.002 0.000 0.183 357 G HA3 0.199 4.157 3.960 -0.002 0.000 0.183 357 G C 1.203 176.070 174.900 -0.056 0.000 1.254 357 G CA 0.544 45.602 45.100 -0.070 0.000 0.898 357 G HN 0.204 nan 8.290 nan 0.000 0.816 358 A N 0.981 123.779 122.820 -0.037 0.000 2.131 358 A HA 0.234 4.552 4.320 -0.002 0.000 0.220 358 A C 2.461 180.051 177.584 0.010 0.000 1.158 358 A CA 2.171 54.205 52.037 -0.005 0.000 0.665 358 A CB -0.601 18.397 19.000 -0.003 0.000 0.795 358 A HN 0.645 nan 8.150 nan 0.000 0.460 359 G N -0.568 108.210 108.800 -0.037 0.000 2.408 359 G HA2 0.046 4.004 3.960 -0.002 0.000 0.217 359 G HA3 0.046 4.004 3.960 -0.002 0.000 0.217 359 G C 1.646 176.640 174.900 0.157 0.000 1.150 359 G CA 1.121 46.221 45.100 0.001 0.000 0.776 359 G HN 0.739 nan 8.290 nan 0.000 0.542 360 A N 0.519 123.395 122.820 0.093 0.000 1.968 360 A HA 0.176 4.495 4.320 -0.002 0.000 0.217 360 A C 2.336 180.094 177.584 0.290 0.000 1.169 360 A CA 0.892 53.076 52.037 0.245 0.000 0.638 360 A CB -0.231 18.812 19.000 0.072 0.000 0.812 360 A HN 0.375 nan 8.150 nan 0.000 0.446 361 I N -1.734 118.947 120.570 0.185 0.000 2.353 361 I HA -0.166 4.003 4.170 -0.002 0.000 0.248 361 I C 2.417 178.614 176.117 0.133 0.000 1.119 361 I CA 1.264 62.668 61.300 0.174 0.000 1.417 361 I CB -0.137 37.921 38.000 0.098 0.000 1.078 361 I HN 0.269 nan 8.210 nan 0.000 0.421 362 M N 0.292 119.963 119.600 0.118 0.000 2.562 362 M HA -0.032 4.447 4.480 -0.002 0.000 0.257 362 M C 1.755 178.119 176.300 0.107 0.000 1.099 362 M CA 1.066 56.420 55.300 0.090 0.000 1.099 362 M CB -0.199 32.445 32.600 0.073 0.000 1.427 362 M HN 0.156 nan 8.290 nan 0.000 0.489 363 L N 0.095 121.422 121.223 0.173 0.000 2.191 363 L HA -0.007 4.332 4.340 -0.002 0.000 0.212 363 L C 2.138 179.059 176.870 0.085 0.000 1.103 363 L CA 1.931 56.870 54.840 0.165 0.000 0.769 363 L CB -0.939 41.278 42.059 0.263 0.000 0.908 363 L HN 0.270 nan 8.230 nan 0.000 0.438 364 A N -0.497 122.342 122.820 0.032 0.000 1.978 364 A HA -0.266 4.053 4.320 -0.002 0.000 0.220 364 A C 2.412 179.967 177.584 -0.048 0.000 1.170 364 A CA 2.103 54.083 52.037 -0.094 0.000 0.636 364 A CB -0.655 18.252 19.000 -0.154 0.000 0.810 364 A HN 0.610 nan 8.150 nan 0.000 0.448 365 M N -0.896 118.699 119.600 -0.008 0.000 2.175 365 M HA -0.066 4.413 4.480 -0.002 0.000 0.264 365 M C 1.947 178.249 176.300 0.003 0.000 1.063 365 M CA 1.625 56.924 55.300 -0.002 0.000 1.119 365 M CB -0.036 32.572 32.600 0.012 0.000 1.377 365 M HN 0.248 nan 8.290 nan 0.000 0.415 366 V N 0.540 120.464 119.914 0.017 0.000 3.129 366 V HA -0.131 3.988 4.120 -0.002 0.000 0.259 366 V C 1.841 177.941 176.094 0.010 0.000 1.116 366 V CA 0.993 63.305 62.300 0.020 0.000 1.127 366 V CB -0.195 31.649 31.823 0.036 0.000 0.742 366 V HN 0.477 nan 8.190 nan 0.000 0.474 367 L N -0.256 120.966 121.223 -0.002 0.000 2.131 367 L HA 0.005 4.344 4.340 -0.002 0.000 0.206 367 L C 2.836 179.689 176.870 -0.028 0.000 1.087 367 L CA 1.649 56.480 54.840 -0.016 0.000 0.767 367 L CB -0.869 41.170 42.059 -0.033 0.000 0.917 367 L HN 0.591 nan 8.230 nan 0.000 0.441 368 H N -1.019 118.031 119.070 -0.032 0.000 2.529 368 H HA 0.213 4.768 4.556 -0.002 0.000 0.277 368 H C 2.352 177.668 175.328 -0.020 0.000 0.999 368 H CA 1.245 57.275 56.048 -0.030 0.000 1.256 368 H CB -0.445 29.297 29.762 -0.033 0.000 1.402 368 H HN 0.522 nan 8.280 nan 0.000 0.566 369 S N 0.182 115.874 115.700 -0.012 0.000 2.436 369 S HA 0.308 4.777 4.470 -0.002 0.000 0.228 369 S C 2.325 176.919 174.600 -0.010 0.000 1.014 369 S CA 1.375 59.571 58.200 -0.006 0.000 0.950 369 S CB -0.478 62.724 63.200 0.003 0.000 0.784 369 S HN 1.045 nan 8.310 nan 0.000 0.504 370 V N -0.226 119.679 119.914 -0.016 0.000 3.647 370 V HA 0.534 4.653 4.120 -0.002 0.000 0.279 370 V C 1.438 177.512 176.094 -0.035 0.000 1.314 370 V CA 0.638 62.922 62.300 -0.027 0.000 1.125 370 V CB -1.106 30.696 31.823 -0.036 0.000 0.907 370 V HN 1.169 nan 8.190 nan 0.000 0.434 371 G N 0.850 109.632 108.800 -0.030 0.000 2.303 371 G HA2 -0.004 3.954 3.960 -0.002 0.000 0.260 371 G HA3 -0.004 3.954 3.960 -0.002 0.000 0.260 371 G C -0.208 174.670 174.900 -0.036 0.000 1.106 371 G CA 0.218 45.299 45.100 -0.031 0.000 0.900 371 G HN 1.736 nan 8.290 nan 0.000 0.495 372 L N -2.109 119.091 121.223 -0.037 0.000 2.529 372 L HA 0.661 4.999 4.340 -0.002 0.000 0.258 372 L C -2.457 174.386 176.870 -0.045 0.000 1.032 372 L CA -2.262 52.555 54.840 -0.038 0.000 0.899 372 L CB 1.976 44.013 42.059 -0.038 0.000 1.174 372 L HN -0.031 nan 8.230 nan 0.000 0.458 373 P HA 0.311 nan 4.420 nan 0.000 0.281 373 P C 0.362 177.616 177.300 -0.076 0.000 1.264 373 P CA -0.578 62.483 63.100 -0.064 0.000 0.824 373 P CB 1.892 33.561 31.700 -0.051 0.000 1.092 374 L N 0.742 121.896 121.223 -0.114 0.000 2.622 374 L HA -0.052 4.287 4.340 -0.002 0.000 0.233 374 L C 2.229 179.060 176.870 -0.064 0.000 1.156 374 L CA 1.701 56.465 54.840 -0.127 0.000 0.866 374 L CB -1.696 40.229 42.059 -0.223 0.000 0.980 374 L HN 0.488 nan 8.230 nan 0.000 0.448 375 T N -4.426 110.098 114.554 -0.050 0.000 2.896 375 T HA -0.014 4.335 4.350 -0.002 0.000 0.263 375 T C 0.990 175.679 174.700 -0.019 0.000 1.050 375 T CA 0.683 62.765 62.100 -0.030 0.000 1.140 375 T CB -1.157 67.694 68.868 -0.028 0.000 0.877 375 T HN 0.402 nan 8.240 nan 0.000 0.457 376 D N 3.514 123.901 120.400 -0.021 0.000 2.401 376 D HA 0.315 4.953 4.640 -0.002 0.000 0.254 376 D C -1.520 174.778 176.300 -0.003 0.000 1.192 376 D CA -1.585 52.407 54.000 -0.013 0.000 0.885 376 D CB -0.026 40.764 40.800 -0.017 0.000 1.147 376 D HN 0.256 nan 8.370 nan 0.000 0.478 377 P HA -0.052 nan 4.420 nan 0.000 0.233 377 P C 0.733 178.046 177.300 0.020 0.000 1.167 377 P CA 0.650 63.757 63.100 0.012 0.000 0.770 377 P CB 0.242 31.947 31.700 0.008 0.000 0.837 378 N N -1.300 117.409 118.700 0.015 0.000 2.409 378 N HA -0.039 4.700 4.740 -0.002 0.000 0.174 378 N C 1.366 176.895 175.510 0.033 0.000 1.037 378 N CA 0.480 53.541 53.050 0.018 0.000 0.898 378 N CB -1.476 37.013 38.487 0.003 0.000 1.010 378 N HN -0.044 nan 8.380 nan 0.000 0.445 379 V N 1.137 121.068 119.914 0.028 0.000 2.307 379 V HA -0.063 4.056 4.120 -0.002 0.000 0.245 379 V C 2.447 178.599 176.094 0.097 0.000 1.045 379 V CA 1.852 64.180 62.300 0.047 0.000 1.024 379 V CB -1.113 30.714 31.823 0.007 0.000 0.651 379 V HN 0.467 nan 8.190 nan 0.000 0.449 380 A N -0.388 122.475 122.820 0.072 0.000 2.172 380 A HA 0.071 4.390 4.320 -0.002 0.000 0.216 380 A C 2.265 179.934 177.584 0.141 0.000 1.154 380 A CA 1.672 53.777 52.037 0.113 0.000 0.701 380 A CB -0.445 18.591 19.000 0.060 0.000 0.789 380 A HN 0.551 nan 8.150 nan 0.000 0.465 381 A N -0.406 122.477 122.820 0.106 0.000 1.903 381 A HA 0.390 4.709 4.320 -0.002 0.000 0.213 381 A C 2.402 180.062 177.584 0.126 0.000 1.185 381 A CA 1.365 53.459 52.037 0.094 0.000 0.628 381 A CB -0.776 18.261 19.000 0.063 0.000 0.830 381 A HN 0.878 nan 8.150 nan 0.000 0.446 382 A N -1.586 121.327 122.820 0.155 0.000 1.929 382 A HA -0.009 4.309 4.320 -0.002 0.000 0.216 382 A C 2.083 179.837 177.584 0.283 0.000 1.176 382 A CA 1.450 53.627 52.037 0.233 0.000 0.628 382 A CB -0.740 18.377 19.000 0.196 0.000 0.816 382 A HN 0.679 nan 8.150 nan 0.000 0.444 383 Y N 0.730 121.099 120.300 0.115 0.000 2.242 383 Y HA -0.038 4.511 4.550 -0.003 0.000 0.291 383 Y C 2.444 178.374 175.900 0.050 0.000 1.137 383 Y CA 1.121 59.268 58.100 0.079 0.000 1.181 383 Y CB -0.347 38.146 38.460 0.055 0.000 0.989 383 Y HN 0.281 nan 8.280 nan 0.000 0.527 384 A N -0.178 122.674 122.820 0.055 0.000 2.119 384 A HA -0.116 4.202 4.320 -0.002 0.000 0.217 384 A C 2.278 179.818 177.584 -0.074 0.000 1.153 384 A CA 1.389 53.398 52.037 -0.046 0.000 0.692 384 A CB -0.758 18.268 19.000 0.043 0.000 0.799 384 A HN 0.659 nan 8.150 nan 0.000 0.458 385 M N -0.747 118.844 119.600 -0.015 0.000 2.193 385 M HA 0.018 4.496 4.480 -0.002 0.000 0.265 385 M C 1.583 177.815 176.300 -0.114 0.000 1.071 385 M CA 1.304 56.599 55.300 -0.009 0.000 1.140 385 M CB -0.050 32.623 32.600 0.121 0.000 1.369 385 M HN 0.282 nan 8.290 nan 0.000 0.423 386 I N 0.407 120.860 120.570 -0.195 0.000 2.226 386 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 386 I C 2.208 178.187 176.117 -0.231 0.000 1.100 386 I CA 1.254 62.373 61.300 -0.301 0.000 1.374 386 I CB -1.218 36.580 38.000 -0.337 0.000 1.057 386 I HN 0.335 nan 8.210 nan 0.000 0.413 387 L N 0.978 122.028 121.223 -0.289 0.000 2.191 387 L HA -0.099 4.240 4.340 -0.002 0.000 0.212 387 L C 2.441 179.203 176.870 -0.181 0.000 1.103 387 L CA 1.705 56.384 54.840 -0.268 0.000 0.769 387 L CB -1.130 40.721 42.059 -0.348 0.000 0.908 387 L HN 0.224 nan 8.230 nan 0.000 0.438 388 G N -0.443 108.253 108.800 -0.173 0.000 2.484 388 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.218 388 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.218 388 G C 1.217 176.014 174.900 -0.172 0.000 1.130 388 G CA 0.822 45.811 45.100 -0.185 0.000 0.784 388 G HN 0.576 nan 8.290 nan 0.000 0.543 389 I N -2.795 117.696 120.570 -0.132 0.000 3.762 389 I HA 0.464 4.633 4.170 -0.002 0.000 0.333 389 I C 0.972 177.042 176.117 -0.078 0.000 1.566 389 I CA -0.240 61.006 61.300 -0.090 0.000 1.129 389 I CB 0.902 38.867 38.000 -0.059 0.000 1.218 389 I HN -0.150 nan 8.210 nan 0.000 0.456 390 D N 2.384 122.725 120.400 -0.099 0.000 2.117 390 D HA -0.124 4.515 4.640 -0.002 0.000 0.198 390 D C 2.308 178.533 176.300 -0.124 0.000 0.982 390 D CA 1.820 55.759 54.000 -0.102 0.000 0.828 390 D CB 0.370 41.098 40.800 -0.120 0.000 0.967 390 D HN 0.472 nan 8.370 nan 0.000 0.464 391 A N 0.341 123.096 122.820 -0.107 0.000 1.969 391 A HA -0.100 4.219 4.320 -0.002 0.000 0.218 391 A C 2.186 179.705 177.584 -0.109 0.000 1.169 391 A CA 0.758 52.730 52.037 -0.108 0.000 0.635 391 A CB -0.567 18.386 19.000 -0.079 0.000 0.810 391 A HN 0.307 nan 8.150 nan 0.000 0.445 392 I N -0.096 120.433 120.570 -0.068 0.000 2.226 392 I HA -0.222 3.946 4.170 -0.002 0.000 0.245 392 I C 2.351 178.515 176.117 0.078 0.000 1.100 392 I CA 1.335 62.629 61.300 -0.010 0.000 1.374 392 I CB -1.140 36.865 38.000 0.007 0.000 1.057 392 I HN 0.321 nan 8.210 nan 0.000 0.413 393 L N -0.255 120.982 121.223 0.025 0.000 2.156 393 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 393 L C 2.285 179.040 176.870 -0.192 0.000 1.095 393 L CA 0.970 55.807 54.840 -0.005 0.000 0.770 393 L CB -0.590 41.490 42.059 0.034 0.000 0.914 393 L HN 0.207 nan 8.230 nan 0.000 0.439 394 D N 0.223 120.480 120.400 -0.238 0.000 2.144 394 D HA -0.156 4.483 4.640 -0.002 0.000 0.200 394 D C 2.307 178.437 176.300 -0.283 0.000 0.978 394 D CA 1.144 54.971 54.000 -0.288 0.000 0.833 394 D CB 0.141 40.795 40.800 -0.243 0.000 0.961 394 D HN 0.261 nan 8.370 nan 0.000 0.470 395 M N -0.067 119.319 119.600 -0.358 0.000 2.065 395 M HA -0.120 4.358 4.480 -0.002 0.000 0.259 395 M C 2.416 178.377 176.300 -0.565 0.000 1.071 395 M CA 1.944 56.821 55.300 -0.706 0.000 1.109 395 M CB -0.720 31.122 32.600 -1.262 0.000 1.313 395 M HN 0.004 nan 8.290 nan 0.000 0.408 396 G N 0.044 108.673 108.800 -0.285 0.000 2.402 396 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.216 396 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.216 396 G C 1.544 176.361 174.900 -0.138 0.000 1.162 396 G CA 1.006 46.060 45.100 -0.076 0.000 0.777 396 G HN 0.461 nan 8.290 nan 0.000 0.539 397 R N 0.026 120.389 120.500 -0.228 0.000 2.083 397 R HA -0.091 4.248 4.340 -0.002 0.000 0.237 397 R C 2.392 178.647 176.300 -0.075 0.000 1.137 397 R CA 2.145 58.156 56.100 -0.149 0.000 0.951 397 R CB -0.882 29.289 30.300 -0.215 0.000 0.851 397 R HN 0.275 nan 8.270 nan 0.000 0.434 398 T N 1.460 115.958 114.554 -0.093 0.000 2.777 398 T HA -0.147 4.202 4.350 -0.002 0.000 0.266 398 T C 1.761 176.479 174.700 0.029 0.000 1.040 398 T CA 1.471 63.545 62.100 -0.044 0.000 1.141 398 T CB -0.200 68.629 68.868 -0.065 0.000 0.868 398 T HN 0.292 nan 8.240 nan 0.000 0.444 399 M N 1.048 120.702 119.600 0.089 0.000 2.149 399 M HA -0.109 4.370 4.480 -0.002 0.000 0.261 399 M C 2.076 178.460 176.300 0.140 0.000 1.064 399 M CA 1.547 56.949 55.300 0.171 0.000 1.102 399 M CB -0.283 32.523 32.600 0.344 0.000 1.369 399 M HN 0.106 nan 8.290 nan 0.000 0.408 400 V N 1.222 121.215 119.914 0.133 0.000 2.548 400 V HA -0.237 3.881 4.120 -0.002 0.000 0.249 400 V C 1.954 178.135 176.094 0.146 0.000 1.055 400 V CA 1.522 63.926 62.300 0.174 0.000 1.065 400 V CB -1.048 30.875 31.823 0.167 0.000 0.681 400 V HN 0.508 nan 8.190 nan 0.000 0.462 401 N N 0.388 119.135 118.700 0.078 0.000 2.069 401 N HA -0.140 4.599 4.740 -0.002 0.000 0.191 401 N C 1.778 177.304 175.510 0.027 0.000 1.031 401 N CA 1.433 54.507 53.050 0.041 0.000 0.852 401 N CB -0.535 37.951 38.487 -0.002 0.000 1.018 401 N HN 0.343 nan 8.380 nan 0.000 0.423 402 V N 1.074 121.008 119.914 0.033 0.000 2.379 402 V HA -0.156 3.962 4.120 -0.002 0.000 0.245 402 V C 2.132 178.240 176.094 0.023 0.000 1.044 402 V CA 1.632 63.949 62.300 0.027 0.000 1.036 402 V CB -0.863 30.983 31.823 0.038 0.000 0.664 402 V HN 0.342 nan 8.190 nan 0.000 0.453 403 T N 0.458 115.025 114.554 0.021 0.000 2.720 403 T HA -0.173 4.176 4.350 -0.002 0.000 0.268 403 T C 1.893 176.449 174.700 -0.240 0.000 1.037 403 T CA 1.641 63.713 62.100 -0.047 0.000 1.144 403 T CB -0.679 68.176 68.868 -0.021 0.000 0.864 403 T HN 0.620 nan 8.240 nan 0.000 0.444 404 G N 1.569 110.252 108.800 -0.195 0.000 2.432 404 G HA2 -0.215 3.743 3.960 -0.002 0.000 0.219 404 G HA3 -0.215 3.743 3.960 -0.002 0.000 0.219 404 G C 1.239 176.241 174.900 0.170 0.000 1.135 404 G CA 0.928 46.002 45.100 -0.043 0.000 0.767 404 G HN 0.416 nan 8.290 nan 0.000 0.550 405 D N 0.552 121.013 120.400 0.102 0.000 2.097 405 D HA -0.041 4.598 4.640 -0.002 0.000 0.197 405 D C 2.603 178.979 176.300 0.127 0.000 0.984 405 D CA 0.409 54.503 54.000 0.157 0.000 0.826 405 D CB -0.342 40.500 40.800 0.069 0.000 0.973 405 D HN 0.292 nan 8.370 nan 0.000 0.460 406 L N 0.730 122.011 121.223 0.097 0.000 2.093 406 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 406 L C 2.467 179.467 176.870 0.218 0.000 1.085 406 L CA 1.112 56.040 54.840 0.146 0.000 0.755 406 L CB -0.528 41.608 42.059 0.128 0.000 0.904 406 L HN 0.035 nan 8.230 nan 0.000 0.435 407 T N -0.549 114.070 114.554 0.108 0.000 2.684 407 T HA -0.158 4.191 4.350 -0.002 0.000 0.267 407 T C 1.816 176.322 174.700 -0.323 0.000 1.036 407 T CA 1.424 63.401 62.100 -0.205 0.000 1.148 407 T CB -0.687 67.996 68.868 -0.309 0.000 0.863 407 T HN 0.548 nan 8.240 nan 0.000 0.436 408 G N 1.120 109.639 108.800 -0.469 0.000 2.418 408 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.217 408 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.217 408 G C 1.736 176.295 174.900 -0.568 0.000 1.158 408 G CA 1.444 45.840 45.100 -1.172 0.000 0.771 408 G HN 0.456 nan 8.290 nan 0.000 0.545 409 T N 1.772 116.187 114.554 -0.231 0.000 2.684 409 T HA -0.062 4.287 4.350 -0.002 0.000 0.267 409 T C 2.816 177.460 174.700 -0.093 0.000 1.036 409 T CA 1.732 63.773 62.100 -0.098 0.000 1.148 409 T CB -0.449 68.438 68.868 0.031 0.000 0.863 409 T HN 0.380 nan 8.240 nan 0.000 0.436 410 A N 0.821 123.603 122.820 -0.064 0.000 1.902 410 A HA -0.023 4.295 4.320 -0.002 0.000 0.217 410 A C 2.309 179.809 177.584 -0.140 0.000 1.181 410 A CA 1.269 53.284 52.037 -0.038 0.000 0.623 410 A CB -0.759 18.291 19.000 0.084 0.000 0.818 410 A HN 0.525 nan 8.150 nan 0.000 0.443 411 I N -0.615 119.781 120.570 -0.289 0.000 2.202 411 I HA -0.181 3.988 4.170 -0.002 0.000 0.242 411 I C 2.272 178.186 176.117 -0.339 0.000 1.091 411 I CA 1.052 62.096 61.300 -0.426 0.000 1.368 411 I CB -0.170 37.411 38.000 -0.698 0.000 1.058 411 I HN 0.148 nan 8.210 nan 0.000 0.410 412 V N 0.844 120.574 119.914 -0.306 0.000 2.548 412 V HA -0.205 3.914 4.120 -0.002 0.000 0.249 412 V C 2.610 178.655 176.094 -0.082 0.000 1.055 412 V CA 1.676 63.866 62.300 -0.183 0.000 1.065 412 V CB -0.894 30.815 31.823 -0.191 0.000 0.681 412 V HN 0.463 nan 8.190 nan 0.000 0.462 413 A N -0.334 122.447 122.820 -0.066 0.000 1.930 413 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 413 A C 2.329 179.911 177.584 -0.004 0.000 1.175 413 A CA 1.942 53.971 52.037 -0.013 0.000 0.627 413 A CB -0.379 18.627 19.000 0.010 0.000 0.815 413 A HN 0.476 nan 8.150 nan 0.000 0.443 414 K N -0.823 119.571 120.400 -0.011 0.000 2.296 414 K HA -0.053 4.266 4.320 -0.002 0.000 0.200 414 K C 1.680 178.314 176.600 0.056 0.000 1.048 414 K CA 1.326 57.629 56.287 0.025 0.000 0.966 414 K CB -0.076 32.449 32.500 0.041 0.000 0.754 414 K HN 0.517 nan 8.250 nan 0.000 0.466 415 T N 0.219 114.803 114.554 0.051 0.000 2.857 415 T HA -0.091 4.258 4.350 -0.002 0.000 0.266 415 T C 0.822 175.548 174.700 0.043 0.000 1.048 415 T CA 0.849 62.997 62.100 0.079 0.000 1.139 415 T CB -0.021 68.891 68.868 0.073 0.000 0.874 415 T HN 0.207 nan 8.240 nan 0.000 0.455 416 E N 0.000 120.213 120.200 0.022 0.000 2.725 416 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 416 E CA 0.000 56.409 56.400 0.014 0.000 0.976 416 E CB 0.000 29.705 29.700 0.008 0.000 0.812 416 E HN 0.000 nan 8.360 nan 0.000 0.440