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 2cg8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDQLQIKDLE MFAYHGLFPS EKELGQKFIV SAILSYDMTK AATXXXXXXX DATA SEQUENCE VHYGELCQQW TTWFQETSED LIETVAYKLV ERTFESYPLV QEMKLELKKP DATA SEQUENCE WAPVHLSLDT CSVTIHRRKQ RAFIALGSNM GDKQANLKQA IDKLRARGIH DATA SEQUENCE ILKESSVLAX XXXXXXXXXS FANQVVEVET WLPAQDLLET LLAIESELGR DATA SEQUENCE XXXXXXXXXX IDLDLLFVED QILYTDDLIL PHPYIAERLF VLESLQEIAP DATA SEQUENCE HFIHPILKQP IRNLYDAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 D N 2.866 123.195 120.400 -0.119 0.000 2.383 2 D HA 0.470 5.109 4.640 -0.002 0.000 0.248 2 D C -0.818 175.333 176.300 -0.250 0.000 1.170 2 D CA 0.078 53.973 54.000 -0.174 0.000 0.977 2 D CB 0.909 41.585 40.800 -0.206 0.000 1.120 2 D HN 0.495 nan 8.370 nan 0.000 0.481 3 Q N -0.020 119.651 119.800 -0.216 0.000 2.416 3 Q HA 0.572 4.911 4.340 -0.002 0.000 0.281 3 Q C -1.269 174.637 176.000 -0.157 0.000 1.067 3 Q CA -1.029 54.652 55.803 -0.204 0.000 0.809 3 Q CB 2.528 31.208 28.738 -0.097 0.000 1.418 3 Q HN 0.234 nan 8.270 nan 0.000 0.411 4 L N 1.910 123.065 121.223 -0.112 0.000 2.313 4 L HA 0.415 4.754 4.340 -0.002 0.000 0.283 4 L C -1.115 175.777 176.870 0.037 0.000 1.013 4 L CA 0.080 54.915 54.840 -0.009 0.000 0.816 4 L CB 1.537 43.610 42.059 0.023 0.000 1.236 4 L HN 0.701 nan 8.230 nan 0.000 0.419 5 Q N 3.940 123.782 119.800 0.070 0.000 2.394 5 Q HA 0.648 4.987 4.340 -0.002 0.000 0.273 5 Q C -1.535 174.535 176.000 0.117 0.000 1.089 5 Q CA -0.964 54.890 55.803 0.084 0.000 0.812 5 Q CB 2.548 31.314 28.738 0.047 0.000 1.353 5 Q HN 0.580 nan 8.270 nan 0.000 0.438 6 I N 2.094 122.752 120.570 0.147 0.000 2.355 6 I HA 0.296 4.464 4.170 -0.002 0.000 0.288 6 I C -0.719 175.458 176.117 0.099 0.000 0.999 6 I CA -0.301 61.089 61.300 0.150 0.000 1.163 6 I CB 1.587 39.745 38.000 0.262 0.000 1.316 6 I HN 0.516 nan 8.210 nan 0.000 0.454 7 K N 5.690 126.120 120.400 0.050 0.000 2.240 7 K HA 0.351 4.670 4.320 -0.002 0.000 0.271 7 K C -0.658 175.948 176.600 0.009 0.000 1.018 7 K CA -0.536 55.764 56.287 0.022 0.000 0.874 7 K CB 0.711 33.214 32.500 0.005 0.000 1.098 7 K HN 0.467 nan 8.250 nan 0.000 0.458 8 D N 1.831 122.229 120.400 -0.003 0.000 2.699 8 D HA -0.216 4.423 4.640 -0.002 0.000 0.239 8 D C -0.548 175.734 176.300 -0.031 0.000 1.136 8 D CA 0.693 54.678 54.000 -0.026 0.000 0.668 8 D CB -0.711 40.071 40.800 -0.029 0.000 1.060 8 D HN 0.516 nan 8.370 nan 0.000 0.429 9 L N 0.783 121.996 121.223 -0.017 0.000 2.477 9 L HA 0.024 4.363 4.340 -0.002 0.000 0.272 9 L C 1.062 177.877 176.870 -0.092 0.000 1.157 9 L CA 0.456 55.283 54.840 -0.022 0.000 0.889 9 L CB 0.388 42.464 42.059 0.028 0.000 1.158 9 L HN -0.009 nan 8.230 nan 0.000 0.473 10 E N 5.766 125.910 120.200 -0.093 0.000 2.301 10 E HA 0.415 4.764 4.350 -0.002 0.000 0.275 10 E C -0.804 175.685 176.600 -0.185 0.000 1.030 10 E CA -0.338 55.958 56.400 -0.172 0.000 0.852 10 E CB 1.851 31.485 29.700 -0.110 0.000 1.060 10 E HN 0.556 nan 8.360 nan 0.000 0.401 11 M N 2.585 121.985 119.600 -0.333 0.000 2.271 11 M HA 0.325 4.804 4.480 -0.002 0.000 0.285 11 M C -1.457 174.681 176.300 -0.270 0.000 1.059 11 M CA -0.559 54.580 55.300 -0.268 0.000 0.940 11 M CB 1.524 33.763 32.600 -0.603 0.000 1.636 11 M HN 0.390 nan 8.290 nan 0.000 0.460 12 F N 1.943 121.893 119.950 0.001 0.000 2.404 12 F HA 0.831 5.357 4.527 -0.002 0.000 0.339 12 F C 0.471 176.337 175.800 0.110 0.000 1.105 12 F CA -0.115 57.901 58.000 0.027 0.000 1.087 12 F CB 1.511 40.487 39.000 -0.039 0.000 1.143 12 F HN 0.647 nan 8.300 nan 0.000 0.491 13 A N 2.023 124.988 122.820 0.242 0.000 2.534 13 A HA 0.689 5.008 4.320 -0.002 0.000 0.300 13 A C -1.814 175.590 177.584 -0.301 0.000 1.223 13 A CA -0.588 51.480 52.037 0.051 0.000 0.666 13 A CB 0.628 19.632 19.000 0.007 0.000 1.316 13 A HN 0.562 nan 8.150 nan 0.000 0.468 14 Y N 0.411 120.602 120.300 -0.182 0.000 2.736 14 Y HA 0.322 4.871 4.550 -0.002 0.000 0.293 14 Y C 0.251 176.112 175.900 -0.066 0.000 1.062 14 Y CA -0.340 57.732 58.100 -0.047 0.000 1.247 14 Y CB -0.320 38.137 38.460 -0.005 0.000 1.200 14 Y HN 0.608 nan 8.280 nan 0.000 0.552 15 H N -0.218 119.005 119.070 0.254 0.000 2.551 15 H HA 0.677 5.232 4.556 -0.002 0.000 0.358 15 H C 0.731 176.216 175.328 0.260 0.000 1.151 15 H CA 0.154 56.286 56.048 0.140 0.000 1.374 15 H CB 1.280 30.968 29.762 -0.125 0.000 1.473 15 H HN 0.472 nan 8.280 nan 0.000 0.574 16 G N 0.106 109.092 108.800 0.311 0.000 2.345 16 G HA2 0.026 3.985 3.960 -0.002 0.000 0.310 16 G HA3 0.026 3.985 3.960 -0.002 0.000 0.310 16 G C -0.581 174.434 174.900 0.191 0.000 1.476 16 G CA -0.854 44.412 45.100 0.278 0.000 0.978 16 G HN 0.349 nan 8.290 nan 0.000 0.656 17 L N 0.140 121.438 121.223 0.126 0.000 2.102 17 L HA 0.396 4.735 4.340 -0.002 0.000 0.202 17 L C 1.603 178.465 176.870 -0.013 0.000 1.076 17 L CA 0.852 55.664 54.840 -0.046 0.000 0.761 17 L CB -1.126 40.793 42.059 -0.235 0.000 0.921 17 L HN 0.488 nan 8.230 nan 0.000 0.444 18 F N 2.486 122.483 119.950 0.079 0.000 2.608 18 F HA 0.052 4.578 4.527 -0.001 0.000 0.380 18 F C -0.864 174.985 175.800 0.083 0.000 1.083 18 F CA -1.099 56.946 58.000 0.074 0.000 1.266 18 F CB -0.294 38.753 39.000 0.077 0.000 1.076 18 F HN 0.043 nan 8.300 nan 0.000 0.574 19 P HA -0.114 nan 4.420 nan 0.000 0.225 19 P C 1.109 178.516 177.300 0.178 0.000 1.156 19 P CA 1.173 64.379 63.100 0.176 0.000 0.787 19 P CB 0.031 31.804 31.700 0.121 0.000 0.802 20 S N 1.218 117.031 115.700 0.189 0.000 2.374 20 S HA -0.205 4.264 4.470 -0.002 0.000 0.227 20 S C 1.908 176.608 174.600 0.167 0.000 1.037 20 S CA 1.348 59.635 58.200 0.146 0.000 1.024 20 S CB -1.067 62.187 63.200 0.090 0.000 0.861 20 S HN 0.331 nan 8.310 nan 0.000 0.456 21 E N 1.376 121.704 120.200 0.214 0.000 2.077 21 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 21 E C 2.114 178.868 176.600 0.257 0.000 0.989 21 E CA 0.946 57.481 56.400 0.225 0.000 0.800 21 E CB -0.126 29.745 29.700 0.286 0.000 0.746 21 E HN 0.528 nan 8.360 nan 0.000 0.452 22 K N 0.568 121.121 120.400 0.254 0.000 2.211 22 K HA -0.150 4.169 4.320 -0.002 0.000 0.203 22 K C 2.053 178.836 176.600 0.305 0.000 1.050 22 K CA 0.953 57.402 56.287 0.271 0.000 0.945 22 K CB 0.025 32.633 32.500 0.180 0.000 0.732 22 K HN -0.012 nan 8.250 nan 0.000 0.451 23 E N 1.360 121.704 120.200 0.239 0.000 2.072 23 E HA -0.038 4.311 4.350 -0.002 0.000 0.190 23 E C 1.729 178.514 176.600 0.307 0.000 0.982 23 E CA 0.968 57.496 56.400 0.212 0.000 0.803 23 E CB 0.039 29.825 29.700 0.143 0.000 0.755 23 E HN 0.165 nan 8.360 nan 0.000 0.453 24 L N -1.064 120.326 121.223 0.278 0.000 2.357 24 L HA 0.281 4.620 4.340 -0.002 0.000 0.211 24 L C 1.089 178.063 176.870 0.174 0.000 1.075 24 L CA 0.254 55.235 54.840 0.235 0.000 0.830 24 L CB -0.173 41.978 42.059 0.153 0.000 0.996 24 L HN 0.378 nan 8.230 nan 0.000 0.467 25 G N 0.761 109.600 108.800 0.064 0.000 2.796 25 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.226 25 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.226 25 G C -0.656 174.201 174.900 -0.071 0.000 1.381 25 G CA 0.134 45.017 45.100 -0.363 0.000 0.867 25 G HN 0.490 nan 8.290 nan 0.000 0.552 26 Q N -1.944 117.794 119.800 -0.104 0.000 2.907 26 Q HA 0.607 4.946 4.340 -0.002 0.000 0.310 26 Q C -1.065 174.534 176.000 -0.670 0.000 0.861 26 Q CA -1.026 54.685 55.803 -0.153 0.000 0.769 26 Q CB 0.896 29.545 28.738 -0.149 0.000 1.465 26 Q HN 0.748 nan 8.270 nan 0.000 0.449 27 K N 0.547 120.064 120.400 -1.472 0.000 2.143 27 K HA 0.568 4.887 4.320 -0.002 0.000 0.272 27 K C -1.562 174.173 176.600 -1.441 0.000 1.001 27 K CA -0.257 54.968 56.287 -1.770 0.000 0.915 27 K CB 0.596 31.745 32.500 -2.252 0.000 1.047 27 K HN 0.452 nan 8.250 nan 0.000 0.458 28 F N 2.858 122.344 119.950 -0.772 0.000 2.576 28 F HA 0.460 4.986 4.527 -0.002 0.000 0.313 28 F C -0.453 175.073 175.800 -0.458 0.000 1.078 28 F CA -0.964 56.774 58.000 -0.437 0.000 0.921 28 F CB 1.408 40.312 39.000 -0.159 0.000 1.232 28 F HN 0.254 nan 8.300 nan 0.000 0.459 29 I N 2.492 122.986 120.570 -0.127 0.000 2.436 29 I HA 0.526 4.695 4.170 -0.002 0.000 0.289 29 I C -0.940 175.111 176.117 -0.109 0.000 1.010 29 I CA -0.586 60.620 61.300 -0.158 0.000 1.098 29 I CB 1.946 39.862 38.000 -0.138 0.000 1.266 29 I HN 0.215 nan 8.210 nan 0.000 0.434 30 V N 4.746 124.575 119.914 -0.142 0.000 2.581 30 V HA 0.697 4.815 4.120 -0.002 0.000 0.303 30 V C -0.205 175.843 176.094 -0.076 0.000 1.041 30 V CA -0.393 61.830 62.300 -0.130 0.000 0.907 30 V CB 1.943 33.645 31.823 -0.202 0.000 0.994 30 V HN 0.751 nan 8.190 nan 0.000 0.442 31 S N 2.101 117.751 115.700 -0.082 0.000 2.548 31 S HA 0.886 5.355 4.470 -0.002 0.000 0.276 31 S C -0.654 173.907 174.600 -0.065 0.000 1.129 31 S CA -0.333 57.846 58.200 -0.035 0.000 0.931 31 S CB 1.894 65.077 63.200 -0.027 0.000 1.068 31 S HN 1.158 nan 8.310 nan 0.000 0.480 32 A N 2.671 125.493 122.820 0.003 0.000 2.515 32 A HA 0.863 5.182 4.320 -0.002 0.000 0.298 32 A C -1.457 176.162 177.584 0.058 0.000 1.059 32 A CA -0.606 51.425 52.037 -0.010 0.000 0.698 32 A CB 0.929 19.915 19.000 -0.024 0.000 1.289 32 A HN 0.736 nan 8.150 nan 0.000 0.404 33 I N 2.385 122.968 120.570 0.021 0.000 2.382 33 I HA 0.337 4.505 4.170 -0.002 0.000 0.286 33 I C -0.858 175.277 176.117 0.031 0.000 1.002 33 I CA -0.268 61.046 61.300 0.023 0.000 1.135 33 I CB 1.471 39.465 38.000 -0.011 0.000 1.288 33 I HN 0.453 nan 8.210 nan 0.000 0.448 34 L N 5.515 126.767 121.223 0.049 0.000 2.282 34 L HA 0.537 4.876 4.340 -0.002 0.000 0.288 34 L C -0.195 176.707 176.870 0.054 0.000 1.033 34 L CA -0.349 54.532 54.840 0.067 0.000 0.807 34 L CB 1.416 43.535 42.059 0.101 0.000 1.209 34 L HN 0.536 nan 8.230 nan 0.000 0.423 35 S N 2.724 118.478 115.700 0.090 0.000 2.472 35 S HA 0.822 5.291 4.470 -0.002 0.000 0.303 35 S C -1.040 173.641 174.600 0.133 0.000 1.099 35 S CA -0.580 57.625 58.200 0.008 0.000 1.077 35 S CB 1.464 64.689 63.200 0.043 0.000 1.031 35 S HN 0.558 nan 8.310 nan 0.000 0.487 36 Y N -1.102 119.225 120.300 0.045 0.000 2.702 36 Y HA 0.476 5.024 4.550 -0.002 0.000 0.336 36 Y C -1.456 174.466 175.900 0.038 0.000 1.203 36 Y CA -1.358 56.772 58.100 0.050 0.000 1.072 36 Y CB 0.316 38.810 38.460 0.055 0.000 1.327 36 Y HN 0.429 nan 8.280 nan 0.000 0.456 37 D N 2.163 122.679 120.400 0.193 0.000 2.346 37 D HA 0.160 4.799 4.640 -0.002 0.000 0.260 37 D C 0.214 176.603 176.300 0.148 0.000 1.252 37 D CA 0.230 54.290 54.000 0.099 0.000 0.895 37 D CB 0.873 41.736 40.800 0.105 0.000 1.097 37 D HN 0.762 nan 8.370 nan 0.000 0.489 38 M N 2.386 122.000 119.600 0.024 0.000 2.563 38 M HA -0.046 4.432 4.480 -0.002 0.000 0.231 38 M C 1.965 178.312 176.300 0.078 0.000 1.136 38 M CA 0.062 55.417 55.300 0.091 0.000 1.026 38 M CB 0.255 32.854 32.600 -0.002 0.000 1.597 38 M HN 0.314 nan 8.290 nan 0.000 0.495 39 T N 0.380 114.971 114.554 0.062 0.000 2.821 39 T HA -0.149 4.200 4.350 -0.002 0.000 0.267 39 T C 1.769 176.499 174.700 0.050 0.000 1.046 39 T CA 1.593 63.720 62.100 0.044 0.000 1.139 39 T CB 0.152 69.041 68.868 0.035 0.000 0.871 39 T HN 0.298 nan 8.240 nan 0.000 0.454 40 K N 0.675 121.114 120.400 0.065 0.000 2.025 40 K HA 0.238 4.557 4.320 -0.002 0.000 0.207 40 K C 2.368 179.002 176.600 0.057 0.000 1.049 40 K CA 1.317 57.639 56.287 0.058 0.000 0.933 40 K CB -0.720 31.818 32.500 0.062 0.000 0.714 40 K HN 0.330 nan 8.250 nan 0.000 0.438 41 A N 0.395 123.260 122.820 0.075 0.000 1.969 41 A HA -0.013 4.306 4.320 -0.002 0.000 0.218 41 A C 2.261 179.877 177.584 0.052 0.000 1.169 41 A CA 1.753 53.830 52.037 0.067 0.000 0.635 41 A CB -0.784 18.272 19.000 0.094 0.000 0.810 41 A HN 0.435 nan 8.150 nan 0.000 0.445 42 A N -1.101 121.749 122.820 0.050 0.000 1.929 42 A HA 0.174 4.492 4.320 -0.002 0.000 0.216 42 A C 1.599 179.199 177.584 0.028 0.000 1.176 42 A CA 1.546 53.604 52.037 0.035 0.000 0.628 42 A CB -0.585 18.432 19.000 0.029 0.000 0.816 42 A HN 0.399 nan 8.150 nan 0.000 0.444 52 H N 2.369 121.311 119.070 -0.214 0.000 2.483 52 H HA 0.605 5.160 4.556 -0.002 0.000 0.338 52 H C -0.056 175.071 175.328 -0.336 0.000 1.152 52 H CA -0.263 55.637 56.048 -0.245 0.000 1.264 52 H CB 0.955 30.665 29.762 -0.088 0.000 1.510 52 H HN 0.618 nan 8.280 nan 0.000 0.530 53 Y N 0.313 120.582 120.300 -0.052 0.000 2.262 53 Y HA 0.036 4.585 4.550 -0.002 0.000 0.295 53 Y C 2.531 178.347 175.900 -0.140 0.000 1.121 53 Y CA 0.983 58.999 58.100 -0.139 0.000 1.144 53 Y CB -0.362 38.028 38.460 -0.117 0.000 1.043 53 Y HN 0.808 nan 8.280 nan 0.000 0.528 54 G N -0.047 108.825 108.800 0.119 0.000 2.469 54 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.219 54 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.219 54 G C 1.484 176.360 174.900 -0.039 0.000 1.150 54 G CA 1.275 46.397 45.100 0.037 0.000 0.763 54 G HN 0.395 nan 8.290 nan 0.000 0.561 55 E N -0.504 119.676 120.200 -0.034 0.000 2.046 55 E HA 0.087 4.436 4.350 -0.002 0.000 0.190 55 E C 2.509 178.966 176.600 -0.239 0.000 0.982 55 E CA 0.112 56.451 56.400 -0.101 0.000 0.800 55 E CB -0.171 29.496 29.700 -0.055 0.000 0.756 55 E HN 0.315 nan 8.360 nan 0.000 0.449 56 L N 0.453 121.454 121.223 -0.369 0.000 2.046 56 L HA -0.231 4.107 4.340 -0.002 0.000 0.208 56 L C 2.325 178.686 176.870 -0.847 0.000 1.077 56 L CA 1.057 55.428 54.840 -0.782 0.000 0.747 56 L CB -0.197 41.258 42.059 -1.006 0.000 0.896 56 L HN 0.394 nan 8.230 nan 0.000 0.432 57 C N -1.097 117.918 119.300 -0.474 0.000 2.457 57 C HA -0.139 4.320 4.460 -0.002 0.000 0.278 57 C C 2.647 177.549 174.990 -0.147 0.000 1.309 57 C CA 0.318 59.188 59.018 -0.248 0.000 1.735 57 C CB -0.492 27.187 27.740 -0.101 0.000 1.992 57 C HN 0.521 nan 8.230 nan 0.000 0.493 58 Q N 0.819 120.517 119.800 -0.171 0.000 2.084 58 Q HA -0.157 4.182 4.340 -0.002 0.000 0.202 58 Q C 2.343 178.209 176.000 -0.224 0.000 0.978 58 Q CA 1.763 57.482 55.803 -0.140 0.000 0.844 58 Q CB -0.287 28.378 28.738 -0.121 0.000 0.898 58 Q HN 0.659 nan 8.270 nan 0.000 0.426 59 Q N -1.627 117.936 119.800 -0.396 0.000 2.020 59 Q HA -0.137 4.202 4.340 -0.002 0.000 0.198 59 Q C 1.853 177.455 176.000 -0.663 0.000 0.974 59 Q CA 1.134 56.495 55.803 -0.736 0.000 0.829 59 Q CB -0.356 27.730 28.738 -1.086 0.000 0.894 59 Q HN 0.458 nan 8.270 nan 0.000 0.433 60 W N 1.116 122.117 121.300 -0.499 0.000 2.304 60 W HA -0.202 4.457 4.660 -0.002 0.000 0.315 60 W C 2.533 179.030 176.519 -0.037 0.000 1.233 60 W CA 1.599 58.850 57.345 -0.157 0.000 1.261 60 W CB -1.416 28.000 29.460 -0.073 0.000 1.150 60 W HN 0.200 nan 8.180 nan 0.000 0.494 61 T N -1.019 113.624 114.554 0.148 0.000 2.867 61 T HA -0.138 4.211 4.350 -0.002 0.000 0.268 61 T C 1.771 176.559 174.700 0.147 0.000 1.057 61 T CA 2.352 64.521 62.100 0.116 0.000 1.136 61 T CB -0.272 68.625 68.868 0.048 0.000 0.874 61 T HN 0.011 nan 8.240 nan 0.000 0.466 62 T N 0.667 115.240 114.554 0.032 0.000 2.674 62 T HA -0.080 4.269 4.350 -0.002 0.000 0.265 62 T C 1.467 176.309 174.700 0.236 0.000 1.039 62 T CA 1.321 63.462 62.100 0.067 0.000 1.150 62 T CB -0.379 68.457 68.868 -0.052 0.000 0.864 62 T HN 0.500 nan 8.240 nan 0.000 0.427 63 W N 0.673 122.104 121.300 0.217 0.000 2.374 63 W HA 0.117 4.776 4.660 -0.002 0.000 0.288 63 W C 1.994 178.625 176.519 0.187 0.000 1.218 63 W CA -0.405 57.050 57.345 0.183 0.000 1.245 63 W CB -1.421 28.150 29.460 0.185 0.000 1.126 63 W HN 0.254 nan 8.180 nan 0.000 0.545 64 F N 1.142 121.261 119.950 0.282 0.000 2.259 64 F HA -0.153 4.373 4.527 -0.002 0.000 0.298 64 F C 2.053 177.992 175.800 0.231 0.000 1.088 64 F CA 1.647 59.764 58.000 0.196 0.000 1.358 64 F CB -0.067 39.006 39.000 0.121 0.000 1.040 64 F HN -0.134 nan 8.300 nan 0.000 0.505 65 Q N -0.519 119.522 119.800 0.402 0.000 2.319 65 Q HA -0.009 4.330 4.340 -0.002 0.000 0.202 65 Q C 1.464 177.588 176.000 0.206 0.000 0.896 65 Q CA 0.143 56.118 55.803 0.288 0.000 0.942 65 Q CB 0.043 28.949 28.738 0.280 0.000 1.083 65 Q HN 0.467 nan 8.270 nan 0.000 0.510 66 E N 1.151 121.476 120.200 0.208 0.000 2.233 66 E HA -0.166 4.183 4.350 -0.002 0.000 0.199 66 E C 0.751 177.423 176.600 0.119 0.000 1.004 66 E CA 1.532 58.028 56.400 0.159 0.000 0.819 66 E CB 0.078 29.878 29.700 0.166 0.000 0.738 66 E HN 0.389 nan 8.360 nan 0.000 0.478 67 T N -3.986 110.648 114.554 0.132 0.000 2.731 67 T HA 0.399 4.748 4.350 -0.002 0.000 0.300 67 T C -0.822 173.965 174.700 0.145 0.000 1.283 67 T CA -1.076 61.089 62.100 0.109 0.000 1.005 67 T CB 1.977 70.895 68.868 0.083 0.000 1.420 67 T HN -0.180 nan 8.240 nan 0.000 0.503 68 S N 1.728 117.505 115.700 0.128 0.000 2.532 68 S HA 0.465 4.934 4.470 -0.002 0.000 0.318 68 S C -0.425 174.322 174.600 0.245 0.000 1.083 68 S CA -0.829 57.495 58.200 0.205 0.000 1.131 68 S CB 0.648 63.928 63.200 0.134 0.000 0.973 68 S HN 0.598 nan 8.310 nan 0.000 0.468 69 E N 2.081 122.496 120.200 0.359 0.000 2.373 69 E HA 0.145 4.494 4.350 -0.002 0.000 0.263 69 E C 0.517 177.173 176.600 0.093 0.000 1.073 69 E CA -0.445 55.996 56.400 0.069 0.000 0.894 69 E CB 0.619 30.206 29.700 -0.188 0.000 1.008 69 E HN 0.446 nan 8.360 nan 0.000 0.420 70 D N 0.788 121.209 120.400 0.036 0.000 2.103 70 D HA -0.047 4.591 4.640 -0.002 0.000 0.199 70 D C 0.534 176.850 176.300 0.027 0.000 0.978 70 D CA 1.043 55.068 54.000 0.043 0.000 0.829 70 D CB 0.244 41.049 40.800 0.008 0.000 0.981 70 D HN 0.242 nan 8.370 nan 0.000 0.464 71 L N 1.795 123.000 121.223 -0.030 0.000 2.295 71 L HA 0.338 4.677 4.340 -0.002 0.000 0.285 71 L C 1.891 178.703 176.870 -0.097 0.000 1.035 71 L CA -0.602 54.217 54.840 -0.036 0.000 0.806 71 L CB 2.258 44.292 42.059 -0.042 0.000 1.214 71 L HN -0.101 nan 8.230 nan 0.000 0.426 72 I N -1.306 119.237 120.570 -0.045 0.000 2.264 72 I HA -0.224 3.945 4.170 -0.002 0.000 0.248 72 I C 1.652 177.705 176.117 -0.107 0.000 1.111 72 I CA 1.246 62.481 61.300 -0.109 0.000 1.382 72 I CB -0.188 37.834 38.000 0.037 0.000 1.060 72 I HN 0.688 nan 8.210 nan 0.000 0.418 73 E N 1.663 121.835 120.200 -0.045 0.000 2.086 73 E HA -0.301 4.048 4.350 -0.002 0.000 0.205 73 E C 2.345 178.917 176.600 -0.047 0.000 1.027 73 E CA 2.947 59.330 56.400 -0.027 0.000 0.830 73 E CB -0.794 28.891 29.700 -0.024 0.000 0.751 73 E HN 0.743 nan 8.360 nan 0.000 0.456 74 T N -0.704 113.791 114.554 -0.099 0.000 2.788 74 T HA -0.147 4.201 4.350 -0.002 0.000 0.268 74 T C 1.921 176.548 174.700 -0.121 0.000 1.044 74 T CA 1.582 63.620 62.100 -0.104 0.000 1.139 74 T CB -0.404 68.394 68.868 -0.117 0.000 0.867 74 T HN 0.041 nan 8.240 nan 0.000 0.454 75 V N 1.819 121.572 119.914 -0.268 0.000 2.453 75 V HA 0.104 4.223 4.120 -0.002 0.000 0.247 75 V C 3.272 179.241 176.094 -0.207 0.000 1.048 75 V CA 1.388 63.456 62.300 -0.386 0.000 1.049 75 V CB -1.411 29.888 31.823 -0.872 0.000 0.672 75 V HN 0.678 nan 8.190 nan 0.000 0.457 76 A N -0.904 121.835 122.820 -0.134 0.000 1.933 76 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 76 A C 2.157 179.720 177.584 -0.035 0.000 1.175 76 A CA 1.943 53.937 52.037 -0.071 0.000 0.628 76 A CB -0.732 18.249 19.000 -0.032 0.000 0.814 76 A HN 0.627 nan 8.150 nan 0.000 0.444 77 Y N 0.454 120.692 120.300 -0.103 0.000 2.314 77 Y HA -0.123 4.426 4.550 -0.002 0.000 0.293 77 Y C 2.366 178.221 175.900 -0.076 0.000 1.129 77 Y CA 2.025 60.088 58.100 -0.062 0.000 1.201 77 Y CB -0.034 38.414 38.460 -0.021 0.000 0.999 77 Y HN 0.333 nan 8.280 nan 0.000 0.541 78 K N 0.370 120.804 120.400 0.056 0.000 2.001 78 K HA -0.152 4.167 4.320 -0.002 0.000 0.208 78 K C 1.926 178.448 176.600 -0.130 0.000 1.048 78 K CA 1.661 57.935 56.287 -0.021 0.000 0.932 78 K CB -0.470 32.002 32.500 -0.046 0.000 0.715 78 K HN 0.400 nan 8.250 nan 0.000 0.437 79 L N 1.185 122.352 121.223 -0.094 0.000 2.043 79 L HA -0.211 4.128 4.340 -0.002 0.000 0.212 79 L C 2.573 179.328 176.870 -0.193 0.000 1.075 79 L CA 1.233 56.026 54.840 -0.079 0.000 0.752 79 L CB -0.580 41.351 42.059 -0.213 0.000 0.891 79 L HN 0.097 nan 8.230 nan 0.000 0.432 80 V N -0.072 119.654 119.914 -0.315 0.000 2.255 80 V HA -0.280 3.838 4.120 -0.002 0.000 0.243 80 V C 2.491 178.270 176.094 -0.526 0.000 1.038 80 V CA 1.948 63.975 62.300 -0.455 0.000 1.008 80 V CB -0.390 31.142 31.823 -0.485 0.000 0.645 80 V HN 0.486 nan 8.190 nan 0.000 0.449 81 E N 0.096 119.988 120.200 -0.512 0.000 2.114 81 E HA -0.292 4.057 4.350 -0.002 0.000 0.199 81 E C 2.395 178.875 176.600 -0.201 0.000 1.008 81 E CA 1.842 58.020 56.400 -0.370 0.000 0.810 81 E CB -0.112 29.551 29.700 -0.062 0.000 0.739 81 E HN 0.453 nan 8.360 nan 0.000 0.456 82 R N -0.663 119.679 120.500 -0.263 0.000 2.115 82 R HA -0.029 4.310 4.340 -0.002 0.000 0.226 82 R C 2.406 178.660 176.300 -0.077 0.000 1.100 82 R CA 1.472 57.345 56.100 -0.379 0.000 0.980 82 R CB -0.169 29.469 30.300 -1.103 0.000 0.875 82 R HN 0.220 nan 8.270 nan 0.000 0.445 83 T N 0.801 115.407 114.554 0.086 0.000 2.746 83 T HA -0.118 4.230 4.350 -0.002 0.000 0.267 83 T C 1.342 176.109 174.700 0.112 0.000 1.039 83 T CA 1.271 63.535 62.100 0.274 0.000 1.142 83 T CB -0.205 68.751 68.868 0.147 0.000 0.866 83 T HN 0.073 nan 8.240 nan 0.000 0.444 84 F N 1.442 121.335 119.950 -0.095 0.000 2.206 84 F HA 0.077 4.603 4.527 -0.002 0.000 0.298 84 F C 2.384 178.224 175.800 0.066 0.000 1.090 84 F CA 0.524 58.464 58.000 -0.100 0.000 1.323 84 F CB -0.432 38.298 39.000 -0.450 0.000 1.028 84 F HN 0.216 nan 8.300 nan 0.000 0.492 85 E N -0.590 119.768 120.200 0.264 0.000 2.077 85 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 85 E C 2.178 178.873 176.600 0.160 0.000 0.989 85 E CA 1.643 58.175 56.400 0.221 0.000 0.800 85 E CB -0.196 29.590 29.700 0.143 0.000 0.746 85 E HN 0.191 nan 8.360 nan 0.000 0.452 86 S N -0.510 115.288 115.700 0.164 0.000 2.478 86 S HA 0.013 4.482 4.470 -0.002 0.000 0.222 86 S C -0.185 174.237 174.600 -0.297 0.000 1.008 86 S CA 0.302 58.485 58.200 -0.028 0.000 0.928 86 S CB 0.194 63.436 63.200 0.070 0.000 0.781 86 S HN 0.200 nan 8.310 nan 0.000 0.518 87 Y N 1.502 121.851 120.300 0.081 0.000 2.837 87 Y HA 0.346 4.895 4.550 -0.002 0.000 0.356 87 Y C -1.985 173.943 175.900 0.045 0.000 1.035 87 Y CA -2.870 55.241 58.100 0.019 0.000 1.165 87 Y CB 0.395 38.830 38.460 -0.042 0.000 1.147 87 Y HN 0.057 nan 8.280 nan 0.000 0.628 88 P HA -0.236 nan 4.420 nan 0.000 0.218 88 P C 1.630 178.996 177.300 0.110 0.000 1.146 88 P CA 1.336 64.522 63.100 0.144 0.000 0.820 88 P CB 0.661 32.425 31.700 0.107 0.000 0.778 89 L N -0.732 120.511 121.223 0.032 0.000 2.081 89 L HA -0.105 4.234 4.340 -0.002 0.000 0.212 89 L C 1.000 177.856 176.870 -0.023 0.000 1.080 89 L CA 0.980 55.775 54.840 -0.076 0.000 0.754 89 L CB -0.606 41.273 42.059 -0.300 0.000 0.893 89 L HN -0.151 nan 8.230 nan 0.000 0.433 90 V N 0.596 120.545 119.914 0.060 0.000 2.655 90 V HA -0.069 4.050 4.120 -0.002 0.000 0.300 90 V C 0.886 177.186 176.094 0.342 0.000 1.044 90 V CA 0.137 62.549 62.300 0.187 0.000 1.095 90 V CB 1.348 33.224 31.823 0.089 0.000 0.952 90 V HN 0.336 nan 8.190 nan 0.000 0.485 91 Q N 2.333 122.345 119.800 0.353 0.000 2.402 91 Q HA 0.253 4.592 4.340 -0.002 0.000 0.231 91 Q C 0.538 176.753 176.000 0.358 0.000 0.888 91 Q CA 0.417 56.407 55.803 0.312 0.000 0.938 91 Q CB 1.031 29.901 28.738 0.221 0.000 1.086 91 Q HN 0.928 nan 8.270 nan 0.000 0.543 92 E N -0.267 120.145 120.200 0.353 0.000 2.363 92 E HA 0.493 4.842 4.350 -0.002 0.000 0.281 92 E C -1.629 175.095 176.600 0.205 0.000 0.953 92 E CA -0.299 56.288 56.400 0.312 0.000 0.778 92 E CB 1.807 31.637 29.700 0.217 0.000 1.220 92 E HN 0.015 nan 8.360 nan 0.000 0.431 93 M N 3.555 123.252 119.600 0.162 0.000 2.550 93 M HA 0.541 5.020 4.480 -0.002 0.000 0.292 93 M C -2.089 174.272 176.300 0.102 0.000 1.221 93 M CA -0.581 54.709 55.300 -0.016 0.000 0.873 93 M CB 2.086 34.465 32.600 -0.368 0.000 1.727 93 M HN 0.434 nan 8.290 nan 0.000 0.459 94 K N 3.788 124.208 120.400 0.034 0.000 2.668 94 K HA 0.475 4.793 4.320 -0.002 0.000 0.246 94 K C -2.310 174.252 176.600 -0.062 0.000 0.976 94 K CA -0.664 55.639 56.287 0.026 0.000 0.902 94 K CB 1.433 33.902 32.500 -0.052 0.000 1.172 94 K HN 0.622 nan 8.250 nan 0.000 0.452 95 L N 3.982 125.150 121.223 -0.091 0.000 2.349 95 L HA 0.515 4.854 4.340 -0.002 0.000 0.278 95 L C -1.087 175.722 176.870 -0.101 0.000 0.996 95 L CA -0.200 54.543 54.840 -0.161 0.000 0.825 95 L CB 1.510 43.408 42.059 -0.267 0.000 1.243 95 L HN 0.852 nan 8.230 nan 0.000 0.412 96 E N 5.258 125.404 120.200 -0.089 0.000 2.156 96 E HA 0.389 4.738 4.350 -0.002 0.000 0.279 96 E C -1.642 174.931 176.600 -0.045 0.000 0.965 96 E CA -0.582 55.789 56.400 -0.048 0.000 0.789 96 E CB 1.671 31.349 29.700 -0.038 0.000 1.098 96 E HN 0.739 nan 8.360 nan 0.000 0.397 97 L N 5.235 126.455 121.223 -0.004 0.000 2.298 97 L HA 0.457 4.796 4.340 -0.002 0.000 0.284 97 L C -0.918 176.000 176.870 0.080 0.000 1.013 97 L CA -0.599 54.267 54.840 0.044 0.000 0.824 97 L CB 0.745 42.851 42.059 0.078 0.000 1.221 97 L HN 0.517 nan 8.230 nan 0.000 0.418 98 K N 4.589 125.031 120.400 0.070 0.000 2.138 98 K HA 0.336 4.655 4.320 -0.002 0.000 0.263 98 K C -0.716 175.922 176.600 0.063 0.000 0.965 98 K CA -0.740 55.574 56.287 0.045 0.000 0.868 98 K CB 2.088 34.579 32.500 -0.014 0.000 1.083 98 K HN 0.356 nan 8.250 nan 0.000 0.443 99 K N 4.092 124.505 120.400 0.023 0.000 2.762 99 K HA 0.186 4.505 4.320 -0.002 0.000 0.180 99 K C -1.959 174.569 176.600 -0.121 0.000 1.067 99 K CA -1.747 54.486 56.287 -0.089 0.000 0.973 99 K CB 0.745 33.283 32.500 0.064 0.000 1.290 99 K HN 0.250 nan 8.250 nan 0.000 0.604 100 P HA -0.106 nan 4.420 nan 0.000 0.225 100 P C -0.072 177.372 177.300 0.240 0.000 1.148 100 P CA 0.637 63.741 63.100 0.006 0.000 0.779 100 P CB 0.109 31.811 31.700 0.004 0.000 0.780 101 W N 0.402 121.589 121.300 -0.189 0.000 3.194 101 W HA 0.518 5.177 4.660 -0.002 0.000 0.408 101 W C 0.542 176.994 176.519 -0.112 0.000 1.072 101 W CA -1.790 55.462 57.345 -0.154 0.000 1.953 101 W CB -1.365 27.990 29.460 -0.176 0.000 1.091 101 W HN -0.108 nan 8.180 nan 0.000 0.699 102 A N 3.327 126.217 122.820 0.115 0.000 2.561 102 A HA 0.151 4.469 4.320 -0.002 0.000 0.234 102 A C -1.334 176.313 177.584 0.105 0.000 1.055 102 A CA -0.428 51.672 52.037 0.105 0.000 0.756 102 A CB -0.160 18.902 19.000 0.103 0.000 0.986 102 A HN 0.010 nan 8.150 nan 0.000 0.505 103 P HA 0.203 nan 4.420 nan 0.000 0.225 103 P C -0.592 176.822 177.300 0.189 0.000 1.768 103 P CA 0.062 63.223 63.100 0.101 0.000 0.943 103 P CB -0.348 31.326 31.700 -0.043 0.000 1.936 104 V N 1.636 121.654 119.914 0.173 0.000 2.743 104 V HA 0.163 4.282 4.120 -0.002 0.000 0.301 104 V C 0.719 176.969 176.094 0.260 0.000 1.057 104 V CA -0.292 62.114 62.300 0.177 0.000 1.006 104 V CB 0.740 32.629 31.823 0.110 0.000 1.024 104 V HN 0.272 nan 8.190 nan 0.000 0.473 105 H N 3.212 122.285 119.070 0.004 0.000 2.476 105 H HA 0.641 5.196 4.556 -0.002 0.000 0.256 105 H C -0.535 174.789 175.328 -0.008 0.000 1.321 105 H CA 0.009 56.050 56.048 -0.012 0.000 1.056 105 H CB -0.081 29.669 29.762 -0.020 0.000 1.643 105 H HN 0.392 nan 8.280 nan 0.000 0.541 106 L N -0.648 120.619 121.223 0.072 0.000 2.359 106 L HA 0.461 4.800 4.340 -0.002 0.000 0.256 106 L C 0.049 176.924 176.870 0.008 0.000 1.026 106 L CA -1.079 53.784 54.840 0.039 0.000 0.828 106 L CB 2.169 44.256 42.059 0.047 0.000 1.406 106 L HN -0.001 nan 8.230 nan 0.000 0.413 107 S N 2.778 118.479 115.700 0.002 0.000 2.499 107 S HA 0.674 5.143 4.470 -0.002 0.000 0.275 107 S C -0.403 174.200 174.600 0.006 0.000 1.257 107 S CA -0.438 57.760 58.200 -0.005 0.000 1.050 107 S CB 0.126 63.321 63.200 -0.008 0.000 0.937 107 S HN 0.456 nan 8.310 nan 0.000 0.490 108 L N 1.014 122.242 121.223 0.008 0.000 2.801 108 L HA 0.634 4.973 4.340 -0.002 0.000 0.264 108 L C 0.125 177.006 176.870 0.017 0.000 1.086 108 L CA -0.888 53.961 54.840 0.015 0.000 0.920 108 L CB 1.100 43.173 42.059 0.023 0.000 1.529 108 L HN 0.439 nan 8.230 nan 0.000 0.399 109 D N -0.320 120.091 120.400 0.018 0.000 2.202 109 D HA 0.180 4.819 4.640 -0.002 0.000 0.214 109 D C 0.370 176.686 176.300 0.027 0.000 0.967 109 D CA 1.562 55.574 54.000 0.020 0.000 0.871 109 D CB 0.791 41.599 40.800 0.014 0.000 1.020 109 D HN 0.776 nan 8.370 nan 0.000 0.474 110 T N -1.752 112.817 114.554 0.024 0.000 2.827 110 T HA 0.432 4.780 4.350 -0.002 0.000 0.328 110 T C -1.808 172.908 174.700 0.028 0.000 1.598 110 T CA -0.759 61.356 62.100 0.026 0.000 1.043 110 T CB 0.403 69.278 68.868 0.011 0.000 1.447 110 T HN 0.149 nan 8.240 nan 0.000 0.491 111 C N 3.179 122.500 119.300 0.035 0.000 2.351 111 C HA 0.942 5.401 4.460 -0.002 0.000 0.326 111 C C 0.342 175.359 174.990 0.045 0.000 1.272 111 C CA -0.792 58.251 59.018 0.041 0.000 1.650 111 C CB 0.112 27.885 27.740 0.055 0.000 2.257 111 C HN 0.925 nan 8.230 nan 0.000 0.505 112 S N 1.578 117.303 115.700 0.040 0.000 2.570 112 S HA 0.855 5.324 4.470 -0.002 0.000 0.286 112 S C -1.378 173.247 174.600 0.041 0.000 1.099 112 S CA -0.565 57.659 58.200 0.041 0.000 0.913 112 S CB 1.563 64.777 63.200 0.022 0.000 1.085 112 S HN 0.652 nan 8.310 nan 0.000 0.480 113 V N 1.891 121.831 119.914 0.043 0.000 2.604 113 V HA 0.816 4.935 4.120 -0.002 0.000 0.305 113 V C -0.365 175.745 176.094 0.027 0.000 1.043 113 V CA -0.040 62.282 62.300 0.038 0.000 0.888 113 V CB 2.044 33.892 31.823 0.042 0.000 0.995 113 V HN 1.178 nan 8.190 nan 0.000 0.429 114 T N 5.311 119.882 114.554 0.029 0.000 2.890 114 T HA 0.636 4.984 4.350 -0.002 0.000 0.295 114 T C -0.888 173.842 174.700 0.050 0.000 0.993 114 T CA -0.513 61.599 62.100 0.021 0.000 0.979 114 T CB 0.897 69.765 68.868 0.001 0.000 0.967 114 T HN 0.738 nan 8.240 nan 0.000 0.441 115 I N 2.852 123.451 120.570 0.047 0.000 2.392 115 I HA 0.829 4.998 4.170 -0.002 0.000 0.295 115 I C -0.922 175.269 176.117 0.123 0.000 0.985 115 I CA -0.478 60.877 61.300 0.092 0.000 1.221 115 I CB 1.442 39.509 38.000 0.113 0.000 1.366 115 I HN 0.846 nan 8.210 nan 0.000 0.467 116 H N 5.598 124.689 119.070 0.035 0.000 2.924 116 H HA 0.682 5.237 4.556 -0.002 0.000 0.333 116 H C -1.477 173.896 175.328 0.076 0.000 0.979 116 H CA -0.670 55.398 56.048 0.033 0.000 1.326 116 H CB 0.866 30.649 29.762 0.035 0.000 1.600 116 H HN 0.614 nan 8.280 nan 0.000 0.520 117 R N 3.715 124.179 120.500 -0.059 0.000 2.744 117 R HA 0.523 4.862 4.340 -0.002 0.000 0.279 117 R C -0.897 175.444 176.300 0.068 0.000 0.977 117 R CA -0.880 55.214 56.100 -0.011 0.000 0.906 117 R CB 2.163 32.514 30.300 0.085 0.000 1.197 117 R HN 0.806 nan 8.270 nan 0.000 0.463 118 R N 1.224 121.748 120.500 0.040 0.000 2.574 118 R HA 0.343 4.682 4.340 -0.002 0.000 0.288 118 R C -0.824 175.489 176.300 0.021 0.000 1.004 118 R CA -0.673 55.467 56.100 0.066 0.000 0.895 118 R CB 1.787 32.092 30.300 0.009 0.000 1.191 118 R HN 0.439 nan 8.270 nan 0.000 0.444 119 K N 2.723 123.115 120.400 -0.013 0.000 2.401 119 K HA 0.062 4.381 4.320 -0.002 0.000 0.278 119 K C -0.493 176.086 176.600 -0.035 0.000 1.018 119 K CA 0.443 56.687 56.287 -0.073 0.000 0.981 119 K CB 0.959 33.409 32.500 -0.084 0.000 0.933 119 K HN 0.483 nan 8.250 nan 0.000 0.477 120 Q N 1.245 121.005 119.800 -0.065 0.000 2.421 120 Q HA 0.297 4.636 4.340 -0.002 0.000 0.280 120 Q C -1.157 174.788 176.000 -0.090 0.000 1.085 120 Q CA -0.949 54.824 55.803 -0.050 0.000 0.807 120 Q CB 2.774 31.486 28.738 -0.043 0.000 1.405 120 Q HN 0.396 nan 8.270 nan 0.000 0.419 121 R N 0.938 121.388 120.500 -0.084 0.000 2.297 121 R HA 0.766 5.104 4.340 -0.002 0.000 0.308 121 R C -1.366 174.800 176.300 -0.222 0.000 1.029 121 R CA 0.070 56.067 56.100 -0.171 0.000 0.929 121 R CB 0.757 30.974 30.300 -0.137 0.000 1.046 121 R HN 0.672 nan 8.270 nan 0.000 0.461 122 A N 3.908 126.526 122.820 -0.337 0.000 2.479 122 A HA 0.717 5.036 4.320 -0.002 0.000 0.296 122 A C -1.662 175.613 177.584 -0.514 0.000 1.121 122 A CA -0.696 51.171 52.037 -0.283 0.000 0.743 122 A CB 1.186 20.105 19.000 -0.134 0.000 1.323 122 A HN 0.616 nan 8.150 nan 0.000 0.415 123 F N 0.317 120.247 119.950 -0.033 0.000 2.518 123 F HA 0.618 5.143 4.527 -0.002 0.000 0.323 123 F C -0.138 175.616 175.800 -0.077 0.000 1.129 123 F CA -0.268 57.697 58.000 -0.059 0.000 0.920 123 F CB 1.889 40.868 39.000 -0.035 0.000 1.160 123 F HN 0.322 nan 8.300 nan 0.000 0.440 124 I N 2.873 123.490 120.570 0.078 0.000 2.474 124 I HA 0.667 4.836 4.170 -0.002 0.000 0.294 124 I C -0.275 175.843 176.117 0.001 0.000 1.005 124 I CA -1.037 60.269 61.300 0.010 0.000 1.113 124 I CB 1.877 39.867 38.000 -0.016 0.000 1.289 124 I HN 0.654 nan 8.210 nan 0.000 0.436 125 A N 6.922 129.716 122.820 -0.044 0.000 2.290 125 A HA 0.804 5.123 4.320 -0.002 0.000 0.310 125 A C -0.873 176.705 177.584 -0.010 0.000 1.202 125 A CA -0.360 51.651 52.037 -0.043 0.000 0.837 125 A CB 0.475 19.407 19.000 -0.113 0.000 1.139 125 A HN 0.536 nan 8.150 nan 0.000 0.509 126 L N 1.953 123.191 121.223 0.025 0.000 2.329 126 L HA 0.767 5.106 4.340 -0.002 0.000 0.279 126 L C 0.647 177.560 176.870 0.072 0.000 1.014 126 L CA 0.061 54.923 54.840 0.036 0.000 0.814 126 L CB 1.879 43.957 42.059 0.031 0.000 1.257 126 L HN 0.810 nan 8.230 nan 0.000 0.424 127 G N 0.097 108.936 108.800 0.066 0.000 2.612 127 G HA2 0.696 4.655 3.960 -0.002 0.000 0.298 127 G HA3 0.696 4.655 3.960 -0.002 0.000 0.298 127 G C -1.601 173.335 174.900 0.060 0.000 1.336 127 G CA -0.448 44.703 45.100 0.085 0.000 0.953 127 G HN 0.519 nan 8.290 nan 0.000 0.482 128 S N -0.395 115.348 115.700 0.071 0.000 2.556 128 S HA 0.630 5.099 4.470 -0.002 0.000 0.271 128 S C -0.655 173.981 174.600 0.061 0.000 1.135 128 S CA -0.584 57.645 58.200 0.049 0.000 0.858 128 S CB 1.533 64.753 63.200 0.033 0.000 1.114 128 S HN 1.124 nan 8.310 nan 0.000 0.468 129 N N 2.291 121.014 118.700 0.039 0.000 2.330 129 N HA 0.232 4.971 4.740 -0.002 0.000 0.249 129 N C -1.130 174.388 175.510 0.013 0.000 1.413 129 N CA -0.195 52.877 53.050 0.036 0.000 0.817 129 N CB -0.227 38.296 38.487 0.059 0.000 1.362 129 N HN 0.602 nan 8.380 nan 0.000 0.499 130 M N -0.092 119.512 119.600 0.006 0.000 2.333 130 M HA 0.544 5.023 4.480 -0.002 0.000 0.286 130 M C -0.006 176.292 176.300 -0.003 0.000 1.113 130 M CA -0.068 55.231 55.300 -0.001 0.000 0.959 130 M CB 2.154 34.754 32.600 0.001 0.000 1.776 130 M HN 0.173 nan 8.290 nan 0.000 0.492 131 G N 1.902 110.698 108.800 -0.007 0.000 2.615 131 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.218 131 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.218 131 G C -1.078 173.816 174.900 -0.011 0.000 1.339 131 G CA -0.137 44.958 45.100 -0.008 0.000 0.884 131 G HN 0.916 nan 8.290 nan 0.000 0.559 132 D N 0.990 121.384 120.400 -0.011 0.000 2.398 132 D HA 0.264 4.903 4.640 -0.002 0.000 0.250 132 D C 1.792 178.085 176.300 -0.012 0.000 1.287 132 D CA 0.123 54.115 54.000 -0.013 0.000 0.992 132 D CB 0.207 41.000 40.800 -0.012 0.000 1.071 132 D HN 0.524 nan 8.370 nan 0.000 0.514 133 K N 1.985 122.376 120.400 -0.016 0.000 2.089 133 K HA -0.225 4.093 4.320 -0.002 0.000 0.210 133 K C 1.654 178.252 176.600 -0.004 0.000 1.048 133 K CA 1.373 57.654 56.287 -0.010 0.000 0.926 133 K CB 0.139 32.626 32.500 -0.022 0.000 0.714 133 K HN 0.549 nan 8.250 nan 0.000 0.448 134 Q N -0.313 119.481 119.800 -0.010 0.000 2.302 134 Q HA 0.072 4.411 4.340 -0.002 0.000 0.202 134 Q C 2.225 178.222 176.000 -0.004 0.000 0.936 134 Q CA 0.621 56.421 55.803 -0.006 0.000 0.886 134 Q CB 0.089 28.820 28.738 -0.012 0.000 0.986 134 Q HN 0.316 nan 8.270 nan 0.000 0.487 135 A N 2.241 125.057 122.820 -0.007 0.000 1.908 135 A HA -0.272 4.047 4.320 -0.002 0.000 0.218 135 A C 1.656 179.238 177.584 -0.004 0.000 1.181 135 A CA 1.981 54.014 52.037 -0.006 0.000 0.627 135 A CB -0.813 18.183 19.000 -0.008 0.000 0.818 135 A HN 0.452 nan 8.150 nan 0.000 0.445 136 N N -0.405 118.294 118.700 -0.001 0.000 2.166 136 N HA -0.106 4.633 4.740 -0.002 0.000 0.186 136 N C 1.404 176.916 175.510 0.004 0.000 1.019 136 N CA 1.150 54.200 53.050 0.001 0.000 0.856 136 N CB -0.240 38.249 38.487 0.004 0.000 0.993 136 N HN 0.284 nan 8.380 nan 0.000 0.426 137 L N 1.580 122.808 121.223 0.008 0.000 1.989 137 L HA -0.136 4.203 4.340 -0.002 0.000 0.211 137 L C 2.174 179.046 176.870 0.004 0.000 1.071 137 L CA 1.694 56.541 54.840 0.011 0.000 0.749 137 L CB -0.615 41.455 42.059 0.019 0.000 0.890 137 L HN 0.062 nan 8.230 nan 0.000 0.431 138 K N -1.153 119.247 120.400 0.001 0.000 2.147 138 K HA -0.199 4.120 4.320 -0.002 0.000 0.205 138 K C 2.143 178.739 176.600 -0.007 0.000 1.049 138 K CA 1.227 57.512 56.287 -0.004 0.000 0.936 138 K CB -0.007 32.490 32.500 -0.006 0.000 0.722 138 K HN 0.400 nan 8.250 nan 0.000 0.446 139 Q N -0.408 119.388 119.800 -0.006 0.000 2.046 139 Q HA -0.131 4.208 4.340 -0.002 0.000 0.200 139 Q C 2.114 178.107 176.000 -0.011 0.000 0.975 139 Q CA 1.416 57.213 55.803 -0.009 0.000 0.836 139 Q CB -0.127 28.606 28.738 -0.008 0.000 0.896 139 Q HN 0.339 nan 8.270 nan 0.000 0.428 140 A N 1.870 124.685 122.820 -0.008 0.000 1.859 140 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 140 A C 2.124 179.699 177.584 -0.015 0.000 1.198 140 A CA 1.846 53.876 52.037 -0.011 0.000 0.629 140 A CB -1.230 17.766 19.000 -0.006 0.000 0.830 140 A HN 0.618 nan 8.150 nan 0.000 0.446 141 I N -2.357 118.206 120.570 -0.012 0.000 2.399 141 I HA -0.256 3.913 4.170 -0.002 0.000 0.254 141 I C 1.189 177.293 176.117 -0.022 0.000 1.146 141 I CA 2.456 63.746 61.300 -0.017 0.000 1.412 141 I CB -0.576 37.416 38.000 -0.013 0.000 1.076 141 I HN 0.156 nan 8.210 nan 0.000 0.432 142 D N 1.466 121.855 120.400 -0.019 0.000 2.162 142 D HA -0.108 4.531 4.640 -0.002 0.000 0.203 142 D C 2.093 178.378 176.300 -0.024 0.000 0.967 142 D CA 1.118 55.105 54.000 -0.022 0.000 0.840 142 D CB -0.042 40.747 40.800 -0.018 0.000 0.972 142 D HN 0.335 nan 8.370 nan 0.000 0.482 143 K N 0.271 120.657 120.400 -0.023 0.000 2.097 143 K HA -0.061 4.258 4.320 -0.002 0.000 0.205 143 K C 1.892 178.473 176.600 -0.032 0.000 1.050 143 K CA 0.285 56.557 56.287 -0.025 0.000 0.938 143 K CB -0.232 32.254 32.500 -0.023 0.000 0.718 143 K HN -0.060 nan 8.250 nan 0.000 0.442 144 L N 1.022 122.224 121.223 -0.035 0.000 2.046 144 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 144 L C 2.238 179.081 176.870 -0.046 0.000 1.077 144 L CA 1.697 56.509 54.840 -0.046 0.000 0.747 144 L CB -0.500 41.534 42.059 -0.043 0.000 0.896 144 L HN 0.141 nan 8.230 nan 0.000 0.432 145 R N -1.103 119.375 120.500 -0.037 0.000 2.066 145 R HA -0.133 4.206 4.340 -0.002 0.000 0.232 145 R C 2.160 178.442 176.300 -0.031 0.000 1.131 145 R CA 1.269 57.348 56.100 -0.035 0.000 0.955 145 R CB -0.286 29.989 30.300 -0.042 0.000 0.851 145 R HN 0.412 nan 8.270 nan 0.000 0.432 146 A N 0.981 123.783 122.820 -0.029 0.000 1.978 146 A HA -0.135 4.184 4.320 -0.002 0.000 0.220 146 A C 1.675 179.244 177.584 -0.024 0.000 1.170 146 A CA 1.186 53.209 52.037 -0.023 0.000 0.636 146 A CB -0.280 18.707 19.000 -0.021 0.000 0.810 146 A HN 0.179 nan 8.150 nan 0.000 0.448 147 R N -0.901 119.575 120.500 -0.041 0.000 2.328 147 R HA 0.133 4.472 4.340 -0.002 0.000 0.206 147 R C 1.411 177.668 176.300 -0.073 0.000 0.990 147 R CA 0.462 56.529 56.100 -0.056 0.000 1.085 147 R CB -1.342 28.907 30.300 -0.085 0.000 0.998 147 R HN 0.876 nan 8.270 nan 0.000 0.484 148 G N 1.371 110.151 108.800 -0.034 0.000 2.179 148 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.260 148 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.260 148 G C 0.285 175.173 174.900 -0.021 0.000 0.977 148 G CA 0.365 45.466 45.100 0.002 0.000 0.641 148 G HN 0.435 nan 8.290 nan 0.000 0.533 149 I N 0.767 121.280 120.570 -0.095 0.000 2.496 149 I HA 0.630 4.799 4.170 -0.002 0.000 0.285 149 I C 0.154 176.335 176.117 0.107 0.000 1.080 149 I CA -1.781 59.452 61.300 -0.110 0.000 1.404 149 I CB 0.247 38.134 38.000 -0.188 0.000 1.403 149 I HN 0.144 nan 8.210 nan 0.000 0.539 150 H N 6.847 125.845 119.070 -0.120 0.000 2.722 150 H HA 0.421 4.976 4.556 -0.002 0.000 0.328 150 H C -0.482 174.797 175.328 -0.082 0.000 1.067 150 H CA -0.608 55.393 56.048 -0.078 0.000 1.447 150 H CB 0.529 30.257 29.762 -0.056 0.000 1.469 150 H HN 0.577 nan 8.280 nan 0.000 0.544 151 I N 4.366 124.952 120.570 0.027 0.000 2.301 151 I HA -0.030 4.139 4.170 -0.002 0.000 0.292 151 I C 1.259 177.372 176.117 -0.007 0.000 1.046 151 I CA 0.304 61.598 61.300 -0.009 0.000 1.282 151 I CB 0.553 38.538 38.000 -0.024 0.000 1.409 151 I HN 0.541 nan 8.210 nan 0.000 0.484 152 L N 4.295 125.508 121.223 -0.017 0.000 2.162 152 L HA 0.100 4.439 4.340 -0.002 0.000 0.205 152 L C 0.579 177.445 176.870 -0.007 0.000 1.086 152 L CA 0.845 55.678 54.840 -0.013 0.000 0.778 152 L CB -0.107 41.925 42.059 -0.044 0.000 0.928 152 L HN 0.505 nan 8.230 nan 0.000 0.446 153 K N 0.397 120.793 120.400 -0.007 0.000 2.579 153 K HA 0.200 4.518 4.320 -0.002 0.000 0.257 153 K C -1.579 175.033 176.600 0.020 0.000 0.950 153 K CA -0.272 56.022 56.287 0.013 0.000 0.862 153 K CB 1.272 33.789 32.500 0.029 0.000 1.317 153 K HN 0.133 nan 8.250 nan 0.000 0.436 154 E N 1.593 121.804 120.200 0.017 0.000 2.266 154 E HA 0.652 5.001 4.350 -0.002 0.000 0.268 154 E C -0.600 176.013 176.600 0.020 0.000 0.879 154 E CA -1.126 55.286 56.400 0.021 0.000 0.762 154 E CB 1.676 31.383 29.700 0.011 0.000 1.199 154 E HN 0.502 nan 8.360 nan 0.000 0.422 155 S N 1.501 117.215 115.700 0.023 0.000 2.686 155 S HA 0.401 4.870 4.470 -0.002 0.000 0.270 155 S C 0.455 175.064 174.600 0.015 0.000 1.194 155 S CA -0.647 57.561 58.200 0.014 0.000 0.990 155 S CB 0.851 64.055 63.200 0.007 0.000 1.029 155 S HN 0.675 nan 8.310 nan 0.000 0.560 156 S N -0.291 115.416 115.700 0.011 0.000 2.614 156 S HA 0.453 4.922 4.470 -0.002 0.000 0.265 156 S C 0.040 174.657 174.600 0.027 0.000 1.303 156 S CA -0.550 57.659 58.200 0.014 0.000 1.000 156 S CB 0.716 63.922 63.200 0.010 0.000 0.935 156 S HN 1.439 nan 8.310 nan 0.000 0.551 157 V N 1.752 121.683 119.914 0.027 0.000 2.427 157 V HA 0.601 4.720 4.120 -0.002 0.000 0.286 157 V C -1.265 174.855 176.094 0.044 0.000 1.034 157 V CA -0.902 61.423 62.300 0.041 0.000 0.893 157 V CB 0.717 32.556 31.823 0.028 0.000 0.982 157 V HN 0.749 nan 8.190 nan 0.000 0.452 158 L N 7.099 128.371 121.223 0.083 0.000 2.287 158 L HA 0.749 5.088 4.340 -0.002 0.000 0.287 158 L C 0.926 177.790 176.870 -0.010 0.000 1.022 158 L CA 0.361 55.248 54.840 0.078 0.000 0.814 158 L CB 0.719 42.887 42.059 0.181 0.000 1.217 158 L HN 0.963 nan 8.230 nan 0.000 0.420 171 F N 0.162 120.053 119.950 -0.098 0.000 2.626 171 F HA 0.983 5.509 4.527 -0.002 0.000 0.311 171 F C -0.721 175.022 175.800 -0.095 0.000 1.088 171 F CA -0.862 57.070 58.000 -0.113 0.000 0.949 171 F CB 1.019 39.906 39.000 -0.190 0.000 1.322 171 F HN 0.248 nan 8.300 nan 0.000 0.461 172 A N 2.494 125.404 122.820 0.149 0.000 2.343 172 A HA 0.738 5.057 4.320 -0.002 0.000 0.308 172 A C -1.345 176.378 177.584 0.231 0.000 1.092 172 A CA -0.751 51.343 52.037 0.094 0.000 0.751 172 A CB 0.766 19.775 19.000 0.015 0.000 1.203 172 A HN 0.801 nan 8.150 nan 0.000 0.452 173 N N 0.909 119.776 118.700 0.280 0.000 2.545 173 N HA 0.679 5.418 4.740 -0.002 0.000 0.289 173 N C -0.932 174.686 175.510 0.180 0.000 1.279 173 N CA -0.439 52.767 53.050 0.260 0.000 0.824 173 N CB 2.054 40.788 38.487 0.412 0.000 1.395 173 N HN 0.794 nan 8.380 nan 0.000 0.526 174 Q N 0.192 120.081 119.800 0.147 0.000 2.736 174 Q HA 0.358 4.697 4.340 -0.002 0.000 0.273 174 Q C -2.289 173.747 176.000 0.059 0.000 0.948 174 Q CA -0.577 55.278 55.803 0.087 0.000 0.854 174 Q CB 1.952 30.727 28.738 0.062 0.000 1.569 174 Q HN 0.409 nan 8.270 nan 0.000 0.405 175 V N 1.510 121.448 119.914 0.040 0.000 2.962 175 V HA 0.899 5.018 4.120 -0.002 0.000 0.313 175 V C -1.819 174.311 176.094 0.060 0.000 1.099 175 V CA -0.293 62.029 62.300 0.037 0.000 0.971 175 V CB 2.293 34.123 31.823 0.011 0.000 1.028 175 V HN 0.583 nan 8.190 nan 0.000 0.430 176 V N 4.267 124.229 119.914 0.079 0.000 2.735 176 V HA 0.574 4.693 4.120 -0.002 0.000 0.310 176 V C -0.424 175.717 176.094 0.077 0.000 1.061 176 V CA -0.555 61.782 62.300 0.062 0.000 0.913 176 V CB 1.821 33.653 31.823 0.014 0.000 1.005 176 V HN 1.020 nan 8.190 nan 0.000 0.428 177 E N 2.582 122.787 120.200 0.009 0.000 2.166 177 E HA 0.708 5.057 4.350 -0.002 0.000 0.275 177 E C -1.072 175.405 176.600 -0.205 0.000 0.941 177 E CA -0.398 55.860 56.400 -0.236 0.000 0.784 177 E CB 2.023 31.606 29.700 -0.195 0.000 1.115 177 E HN 0.667 nan 8.360 nan 0.000 0.399 178 V N 0.609 120.356 119.914 -0.278 0.000 3.167 178 V HA 0.644 4.763 4.120 -0.002 0.000 0.310 178 V C -1.116 174.866 176.094 -0.186 0.000 1.207 178 V CA -0.867 61.332 62.300 -0.169 0.000 1.059 178 V CB 1.943 33.688 31.823 -0.130 0.000 1.079 178 V HN 0.777 nan 8.190 nan 0.000 0.446 179 E N 0.271 120.390 120.200 -0.135 0.000 2.246 179 E HA 0.664 5.013 4.350 -0.002 0.000 0.266 179 E C -1.379 175.077 176.600 -0.239 0.000 0.880 179 E CA -0.322 55.976 56.400 -0.170 0.000 0.762 179 E CB 2.184 31.801 29.700 -0.138 0.000 1.180 179 E HN 1.077 nan 8.360 nan 0.000 0.416 180 T N 2.695 117.099 114.554 -0.249 0.000 2.868 180 T HA 0.347 4.696 4.350 -0.002 0.000 0.306 180 T C -1.087 173.453 174.700 -0.267 0.000 1.224 180 T CA -0.594 61.294 62.100 -0.353 0.000 1.012 180 T CB 0.502 69.145 68.868 -0.375 0.000 1.221 180 T HN 0.641 nan 8.240 nan 0.000 0.499 181 W N 4.423 125.518 121.300 -0.343 0.000 3.220 181 W HA 0.523 5.182 4.660 -0.002 0.000 0.328 181 W C -0.597 175.805 176.519 -0.195 0.000 1.205 181 W CA -0.618 56.505 57.345 -0.369 0.000 1.773 181 W CB -0.479 28.550 29.460 -0.718 0.000 1.086 181 W HN 0.340 nan 8.180 nan 0.000 0.622 182 L N 3.958 124.932 121.223 -0.415 0.000 2.410 182 L HA 0.234 4.572 4.340 -0.002 0.000 0.273 182 L C -1.569 175.267 176.870 -0.056 0.000 1.144 182 L CA -1.751 52.955 54.840 -0.223 0.000 0.863 182 L CB 0.137 42.008 42.059 -0.313 0.000 1.140 182 L HN -0.326 nan 8.230 nan 0.000 0.463 183 P HA -0.031 nan 4.420 nan 0.000 0.269 183 P C 0.318 177.613 177.300 -0.009 0.000 1.217 183 P CA -0.022 63.087 63.100 0.017 0.000 0.783 183 P CB 0.694 32.420 31.700 0.043 0.000 0.898 184 A N 1.991 124.809 122.820 -0.003 0.000 1.884 184 A HA -0.311 4.007 4.320 -0.002 0.000 0.219 184 A C 2.201 179.777 177.584 -0.014 0.000 1.197 184 A CA 2.451 54.484 52.037 -0.008 0.000 0.637 184 A CB -1.689 17.316 19.000 0.008 0.000 0.827 184 A HN 0.576 nan 8.150 nan 0.000 0.450 185 Q N -0.189 119.607 119.800 -0.007 0.000 2.234 185 Q HA -0.181 4.158 4.340 -0.002 0.000 0.206 185 Q C 1.267 177.256 176.000 -0.018 0.000 0.980 185 Q CA 2.159 57.954 55.803 -0.013 0.000 0.869 185 Q CB -0.309 28.425 28.738 -0.006 0.000 0.912 185 Q HN 0.694 nan 8.270 nan 0.000 0.436 186 D N -0.732 119.659 120.400 -0.016 0.000 2.162 186 D HA -0.098 4.541 4.640 -0.002 0.000 0.205 186 D C 1.731 178.002 176.300 -0.049 0.000 0.964 186 D CA 0.551 54.538 54.000 -0.022 0.000 0.847 186 D CB -0.128 40.676 40.800 0.005 0.000 0.988 186 D HN 0.250 nan 8.370 nan 0.000 0.480 187 L N 1.367 122.551 121.223 -0.066 0.000 2.013 187 L HA -0.179 4.160 4.340 -0.002 0.000 0.212 187 L C 2.238 179.073 176.870 -0.058 0.000 1.073 187 L CA 1.387 56.178 54.840 -0.083 0.000 0.753 187 L CB -0.902 41.107 42.059 -0.083 0.000 0.890 187 L HN 0.029 nan 8.230 nan 0.000 0.432 188 L N -0.563 120.635 121.223 -0.041 0.000 2.046 188 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 188 L C 2.351 179.202 176.870 -0.032 0.000 1.077 188 L CA 1.800 56.622 54.840 -0.031 0.000 0.747 188 L CB -0.699 41.345 42.059 -0.024 0.000 0.896 188 L HN 0.393 nan 8.230 nan 0.000 0.432 189 E N -1.017 119.163 120.200 -0.034 0.000 2.077 189 E HA -0.237 4.112 4.350 -0.002 0.000 0.193 189 E C 2.086 178.664 176.600 -0.037 0.000 0.989 189 E CA 1.730 58.110 56.400 -0.033 0.000 0.800 189 E CB -0.256 29.425 29.700 -0.032 0.000 0.746 189 E HN 0.716 nan 8.360 nan 0.000 0.452 190 T N -0.166 114.359 114.554 -0.048 0.000 2.904 190 T HA -0.097 4.252 4.350 -0.002 0.000 0.267 190 T C 1.849 176.521 174.700 -0.047 0.000 1.059 190 T CA 0.411 62.480 62.100 -0.053 0.000 1.137 190 T CB -0.062 68.762 68.868 -0.073 0.000 0.879 190 T HN -0.062 nan 8.240 nan 0.000 0.467 191 L N 1.185 122.381 121.223 -0.045 0.000 1.989 191 L HA 0.108 4.447 4.340 -0.002 0.000 0.211 191 L C 2.629 179.484 176.870 -0.025 0.000 1.071 191 L CA 1.634 56.454 54.840 -0.034 0.000 0.749 191 L CB -1.078 40.963 42.059 -0.030 0.000 0.890 191 L HN 0.361 nan 8.230 nan 0.000 0.431 192 L N -1.239 119.971 121.223 -0.022 0.000 2.127 192 L HA -0.222 4.117 4.340 -0.002 0.000 0.211 192 L C 2.581 179.440 176.870 -0.019 0.000 1.089 192 L CA 1.146 55.976 54.840 -0.017 0.000 0.757 192 L CB -0.918 41.131 42.059 -0.017 0.000 0.899 192 L HN 0.296 nan 8.230 nan 0.000 0.434 193 A N 0.272 123.078 122.820 -0.024 0.000 1.972 193 A HA -0.145 4.174 4.320 -0.002 0.000 0.219 193 A C 2.242 179.813 177.584 -0.022 0.000 1.169 193 A CA 1.353 53.376 52.037 -0.024 0.000 0.635 193 A CB -0.526 18.457 19.000 -0.028 0.000 0.810 193 A HN 0.361 nan 8.150 nan 0.000 0.446 194 I N -0.627 119.929 120.570 -0.023 0.000 2.202 194 I HA -0.238 3.931 4.170 -0.002 0.000 0.242 194 I C 2.448 178.556 176.117 -0.015 0.000 1.091 194 I CA 1.451 62.739 61.300 -0.021 0.000 1.368 194 I CB -0.619 37.366 38.000 -0.025 0.000 1.058 194 I HN 0.431 nan 8.210 nan 0.000 0.410 195 E N 0.675 120.867 120.200 -0.013 0.000 2.108 195 E HA -0.247 4.101 4.350 -0.002 0.000 0.203 195 E C 2.322 178.917 176.600 -0.009 0.000 1.022 195 E CA 1.942 58.337 56.400 -0.008 0.000 0.823 195 E CB -0.125 29.571 29.700 -0.006 0.000 0.744 195 E HN 0.372 nan 8.360 nan 0.000 0.456 196 S N 0.875 116.569 115.700 -0.011 0.000 2.348 196 S HA -0.175 4.294 4.470 -0.002 0.000 0.221 196 S C 1.677 176.270 174.600 -0.010 0.000 1.033 196 S CA 1.471 59.664 58.200 -0.010 0.000 1.010 196 S CB -0.287 62.906 63.200 -0.012 0.000 0.891 196 S HN 0.423 nan 8.310 nan 0.000 0.442 197 E N 1.044 121.237 120.200 -0.012 0.000 2.526 197 E HA -0.015 4.334 4.350 -0.002 0.000 0.198 197 E C 0.422 177.015 176.600 -0.010 0.000 1.091 197 E CA 0.406 56.799 56.400 -0.012 0.000 0.880 197 E CB -0.329 29.363 29.700 -0.013 0.000 0.873 197 E HN 0.449 nan 8.360 nan 0.000 0.527 198 L N 0.504 121.722 121.223 -0.009 0.000 3.110 198 L HA 0.365 4.704 4.340 -0.002 0.000 0.266 198 L C 0.763 177.629 176.870 -0.006 0.000 1.257 198 L CA -0.110 54.725 54.840 -0.007 0.000 1.038 198 L CB 0.712 42.767 42.059 -0.007 0.000 1.395 198 L HN 0.250 nan 8.230 nan 0.000 0.566 199 G N 2.089 110.885 108.800 -0.006 0.000 2.298 199 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.287 199 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.287 199 G C 0.414 175.312 174.900 -0.004 0.000 1.075 199 G CA 0.637 45.734 45.100 -0.005 0.000 0.960 199 G HN 0.770 nan 8.290 nan 0.000 0.502 212 D N 2.954 123.364 120.400 0.017 0.000 2.323 212 D HA 0.466 5.105 4.640 -0.002 0.000 0.242 212 D C -1.472 174.835 176.300 0.013 0.000 1.347 212 D CA -0.144 53.866 54.000 0.016 0.000 0.988 212 D CB 0.821 41.633 40.800 0.020 0.000 1.314 212 D HN 0.700 nan 8.370 nan 0.000 0.564 213 L N 2.551 123.777 121.223 0.005 0.000 2.367 213 L HA 0.417 4.755 4.340 -0.002 0.000 0.275 213 L C -0.106 176.759 176.870 -0.009 0.000 1.129 213 L CA -0.151 54.686 54.840 -0.005 0.000 0.839 213 L CB 0.733 42.786 42.059 -0.010 0.000 1.133 213 L HN 0.278 nan 8.230 nan 0.000 0.453 214 D N 3.944 124.325 120.400 -0.030 0.000 2.757 214 D HA 0.346 4.985 4.640 -0.002 0.000 0.249 214 D C -0.397 175.878 176.300 -0.042 0.000 1.168 214 D CA -0.383 53.595 54.000 -0.036 0.000 0.870 214 D CB 2.821 43.530 40.800 -0.152 0.000 1.411 214 D HN 0.322 nan 8.370 nan 0.000 0.525 215 L N 2.990 124.212 121.223 -0.001 0.000 2.410 215 L HA 0.182 4.521 4.340 -0.002 0.000 0.273 215 L C 1.063 177.907 176.870 -0.044 0.000 1.144 215 L CA -0.097 54.734 54.840 -0.015 0.000 0.863 215 L CB 0.780 42.840 42.059 0.001 0.000 1.140 215 L HN 0.349 nan 8.230 nan 0.000 0.463 216 L N 4.657 125.809 121.223 -0.119 0.000 2.347 216 L HA 0.252 4.591 4.340 -0.002 0.000 0.196 216 L C -0.253 176.289 176.870 -0.547 0.000 1.072 216 L CA 0.423 55.038 54.840 -0.375 0.000 0.817 216 L CB 0.191 41.965 42.059 -0.476 0.000 1.029 216 L HN 0.382 nan 8.230 nan 0.000 0.478 217 F N -1.427 118.576 119.950 0.089 0.000 2.613 217 F HA 0.534 5.060 4.527 -0.002 0.000 0.314 217 F C -0.613 175.232 175.800 0.076 0.000 1.075 217 F CA -1.002 57.061 58.000 0.105 0.000 0.945 217 F CB 2.388 41.498 39.000 0.183 0.000 1.310 217 F HN -0.490 nan 8.300 nan 0.000 0.467 218 V N 2.499 122.583 119.914 0.284 0.000 2.398 218 V HA 0.445 4.564 4.120 -0.002 0.000 0.282 218 V C -0.086 176.112 176.094 0.172 0.000 1.014 218 V CA -0.181 62.206 62.300 0.144 0.000 0.838 218 V CB 0.465 32.324 31.823 0.059 0.000 1.018 218 V HN 0.958 nan 8.190 nan 0.000 0.432 219 E N 2.914 123.224 120.200 0.184 0.000 3.500 219 E HA -0.319 4.029 4.350 -0.002 0.000 0.337 219 E C 0.513 177.269 176.600 0.260 0.000 1.533 219 E CA 1.764 58.303 56.400 0.232 0.000 1.949 219 E CB -0.540 29.235 29.700 0.125 0.000 1.853 219 E HN 0.877 nan 8.360 nan 0.000 0.459 220 D N 0.624 121.106 120.400 0.137 0.000 2.264 220 D HA -0.066 4.573 4.640 -0.002 0.000 0.208 220 D C 0.243 176.595 176.300 0.087 0.000 0.966 220 D CA 0.892 54.926 54.000 0.057 0.000 0.864 220 D CB 0.060 40.879 40.800 0.031 0.000 0.933 220 D HN 0.187 nan 8.370 nan 0.000 0.499 221 Q N 0.179 120.047 119.800 0.113 0.000 2.395 221 Q HA 0.222 4.561 4.340 -0.002 0.000 0.271 221 Q C 0.250 176.314 176.000 0.107 0.000 1.026 221 Q CA 0.315 56.175 55.803 0.095 0.000 0.900 221 Q CB 1.550 30.342 28.738 0.090 0.000 1.266 221 Q HN 0.285 nan 8.270 nan 0.000 0.430 222 I N 2.373 122.995 120.570 0.086 0.000 2.497 222 I HA 0.388 4.557 4.170 -0.002 0.000 0.284 222 I C -1.723 174.446 176.117 0.086 0.000 1.060 222 I CA -0.627 60.728 61.300 0.092 0.000 1.071 222 I CB 0.650 38.703 38.000 0.088 0.000 1.216 222 I HN 0.499 nan 8.210 nan 0.000 0.442 223 L N 6.440 127.715 121.223 0.087 0.000 2.313 223 L HA 0.552 4.891 4.340 -0.002 0.000 0.268 223 L C -1.353 175.607 176.870 0.150 0.000 1.010 223 L CA -1.070 53.826 54.840 0.093 0.000 0.814 223 L CB 1.880 43.972 42.059 0.054 0.000 1.304 223 L HN 0.597 nan 8.230 nan 0.000 0.441 224 Y N 1.218 121.516 120.300 -0.003 0.000 2.475 224 Y HA 0.379 4.927 4.550 -0.002 0.000 0.343 224 Y C -0.356 175.538 175.900 -0.011 0.000 1.068 224 Y CA -0.582 57.509 58.100 -0.014 0.000 1.307 224 Y CB 1.077 39.529 38.460 -0.014 0.000 1.097 224 Y HN 0.694 nan 8.280 nan 0.000 0.530 225 T N -0.706 113.706 114.554 -0.237 0.000 2.927 225 T HA 0.291 4.640 4.350 -0.002 0.000 0.286 225 T C 0.646 175.179 174.700 -0.280 0.000 1.040 225 T CA -0.647 61.353 62.100 -0.167 0.000 1.010 225 T CB 1.471 70.293 68.868 -0.077 0.000 1.177 225 T HN 0.355 nan 8.240 nan 0.000 0.546 226 D N 0.389 120.689 120.400 -0.167 0.000 2.182 226 D HA -0.087 4.552 4.640 -0.002 0.000 0.201 226 D C 0.891 177.107 176.300 -0.140 0.000 0.986 226 D CA 1.297 55.205 54.000 -0.154 0.000 0.847 226 D CB 0.016 40.767 40.800 -0.082 0.000 0.942 226 D HN 0.557 nan 8.370 nan 0.000 0.467 227 D N -0.515 119.818 120.400 -0.112 0.000 2.389 227 D HA 0.101 4.740 4.640 -0.002 0.000 0.206 227 D C 0.225 176.470 176.300 -0.092 0.000 1.055 227 D CA -0.083 53.865 54.000 -0.086 0.000 0.856 227 D CB 1.073 41.839 40.800 -0.056 0.000 0.957 227 D HN 0.098 nan 8.370 nan 0.000 0.509 228 L N 0.871 122.022 121.223 -0.121 0.000 2.493 228 L HA 0.438 4.777 4.340 -0.002 0.000 0.265 228 L C -1.776 175.010 176.870 -0.139 0.000 0.954 228 L CA -0.629 54.152 54.840 -0.100 0.000 0.844 228 L CB 2.136 44.163 42.059 -0.055 0.000 1.302 228 L HN -0.225 nan 8.230 nan 0.000 0.405 229 I N 5.823 126.312 120.570 -0.134 0.000 2.362 229 I HA 0.448 4.616 4.170 -0.002 0.000 0.289 229 I C -0.804 175.285 176.117 -0.046 0.000 0.994 229 I CA -0.490 60.751 61.300 -0.099 0.000 1.158 229 I CB 1.547 39.468 38.000 -0.133 0.000 1.315 229 I HN 0.434 nan 8.210 nan 0.000 0.451 230 L N 7.975 129.206 121.223 0.013 0.000 2.346 230 L HA 0.565 4.904 4.340 -0.002 0.000 0.274 230 L C -2.322 174.593 176.870 0.075 0.000 1.007 230 L CA -1.884 52.979 54.840 0.039 0.000 0.818 230 L CB 2.218 44.319 42.059 0.071 0.000 1.284 230 L HN 0.256 nan 8.230 nan 0.000 0.424 231 P HA 0.009 nan 4.420 nan 0.000 0.273 231 P C -0.676 176.598 177.300 -0.044 0.000 1.250 231 P CA -0.281 62.815 63.100 -0.007 0.000 0.793 231 P CB 0.299 31.980 31.700 -0.032 0.000 1.011 232 H N 2.974 121.912 119.070 -0.220 0.000 3.034 232 H HA -0.001 4.554 4.556 -0.002 0.000 0.324 232 H C -1.308 173.943 175.328 -0.129 0.000 1.015 232 H CA -0.859 55.095 56.048 -0.155 0.000 1.429 232 H CB 0.388 30.044 29.762 -0.176 0.000 1.429 232 H HN 0.198 nan 8.280 nan 0.000 0.585 233 P HA -0.109 nan 4.420 nan 0.000 0.228 233 P C 0.204 177.258 177.300 -0.409 0.000 1.151 233 P CA 1.299 64.156 63.100 -0.405 0.000 0.770 233 P CB -0.073 31.226 31.700 -0.669 0.000 0.786 234 Y N -1.886 118.552 120.300 0.229 0.000 2.481 234 Y HA 0.251 4.800 4.550 -0.002 0.000 0.247 234 Y C 2.237 178.177 175.900 0.067 0.000 1.151 234 Y CA -0.490 57.701 58.100 0.151 0.000 1.238 234 Y CB -0.322 38.236 38.460 0.163 0.000 1.179 234 Y HN -0.234 nan 8.280 nan 0.000 0.524 235 I N 0.465 121.149 120.570 0.190 0.000 2.113 235 I HA -0.405 3.764 4.170 -0.002 0.000 0.242 235 I C 2.388 178.541 176.117 0.061 0.000 1.064 235 I CA 1.752 63.080 61.300 0.046 0.000 1.320 235 I CB -0.337 37.690 38.000 0.045 0.000 1.028 235 I HN 0.248 nan 8.210 nan 0.000 0.406 236 A N -0.370 122.509 122.820 0.097 0.000 2.264 236 A HA -0.098 4.221 4.320 -0.002 0.000 0.207 236 A C 1.623 179.233 177.584 0.043 0.000 1.196 236 A CA 1.141 53.206 52.037 0.046 0.000 0.778 236 A CB -0.537 18.452 19.000 -0.018 0.000 0.779 236 A HN 0.569 nan 8.150 nan 0.000 0.483 237 E N -1.182 119.056 120.200 0.063 0.000 2.676 237 E HA 0.133 4.482 4.350 -0.002 0.000 0.222 237 E C -0.234 176.376 176.600 0.017 0.000 0.968 237 E CA -0.181 56.257 56.400 0.062 0.000 1.090 237 E CB 0.686 30.466 29.700 0.134 0.000 1.066 237 E HN 0.357 nan 8.360 nan 0.000 0.496 238 R N 1.520 121.976 120.500 -0.073 0.000 2.335 238 R HA 0.293 4.632 4.340 -0.002 0.000 0.302 238 R C 0.941 177.079 176.300 -0.270 0.000 1.147 238 R CA -0.174 55.779 56.100 -0.245 0.000 1.111 238 R CB 0.746 30.671 30.300 -0.626 0.000 1.122 238 R HN 0.096 nan 8.270 nan 0.000 0.557 239 L N 2.230 123.457 121.223 0.007 0.000 2.010 239 L HA -0.315 4.024 4.340 -0.002 0.000 0.219 239 L C 1.974 178.923 176.870 0.132 0.000 1.077 239 L CA 2.115 57.023 54.840 0.113 0.000 0.773 239 L CB -0.212 41.946 42.059 0.165 0.000 0.892 239 L HN 0.625 nan 8.230 nan 0.000 0.436 240 F N -2.435 117.541 119.950 0.044 0.000 2.269 240 F HA -0.121 4.405 4.527 -0.002 0.000 0.301 240 F C 1.949 177.760 175.800 0.018 0.000 1.082 240 F CA 0.938 58.966 58.000 0.048 0.000 1.360 240 F CB -1.206 37.793 39.000 -0.003 0.000 1.041 240 F HN -0.175 nan 8.300 nan 0.000 0.512 241 V N 1.577 121.015 119.914 -0.795 0.000 2.302 241 V HA -0.215 3.904 4.120 -0.002 0.000 0.243 241 V C 2.596 178.551 176.094 -0.232 0.000 1.036 241 V CA 1.538 63.525 62.300 -0.522 0.000 1.020 241 V CB -0.715 30.707 31.823 -0.669 0.000 0.657 241 V HN 0.431 nan 8.190 nan 0.000 0.453 242 L N -0.272 120.863 121.223 -0.146 0.000 2.081 242 L HA -0.209 4.130 4.340 -0.002 0.000 0.212 242 L C 2.755 179.543 176.870 -0.137 0.000 1.080 242 L CA 1.471 56.294 54.840 -0.028 0.000 0.754 242 L CB -0.732 41.437 42.059 0.183 0.000 0.893 242 L HN 0.374 nan 8.230 nan 0.000 0.433 243 E N 0.503 120.654 120.200 -0.081 0.000 2.033 243 E HA -0.216 4.133 4.350 -0.002 0.000 0.199 243 E C 2.314 178.775 176.600 -0.232 0.000 1.011 243 E CA 2.101 58.369 56.400 -0.221 0.000 0.815 243 E CB -0.091 29.644 29.700 0.058 0.000 0.755 243 E HN 0.580 nan 8.360 nan 0.000 0.451 244 S N -0.027 115.610 115.700 -0.105 0.000 2.478 244 S HA -0.026 4.443 4.470 -0.002 0.000 0.222 244 S C 1.919 176.453 174.600 -0.110 0.000 1.008 244 S CA 0.072 58.228 58.200 -0.073 0.000 0.928 244 S CB 0.003 63.206 63.200 0.006 0.000 0.781 244 S HN 0.060 nan 8.310 nan 0.000 0.518 245 L N 2.266 123.398 121.223 -0.152 0.000 2.072 245 L HA 0.058 4.397 4.340 -0.002 0.000 0.205 245 L C 2.680 179.424 176.870 -0.211 0.000 1.079 245 L CA 1.670 56.393 54.840 -0.195 0.000 0.752 245 L CB -0.925 41.014 42.059 -0.200 0.000 0.906 245 L HN 0.352 nan 8.230 nan 0.000 0.436 246 Q N -0.146 119.504 119.800 -0.251 0.000 2.291 246 Q HA -0.240 4.098 4.340 -0.002 0.000 0.205 246 Q C 1.835 177.700 176.000 -0.225 0.000 0.970 246 Q CA 1.610 57.251 55.803 -0.270 0.000 0.876 246 Q CB -0.147 28.348 28.738 -0.404 0.000 0.935 246 Q HN 0.702 nan 8.270 nan 0.000 0.455 247 E N 0.293 120.377 120.200 -0.194 0.000 2.107 247 E HA -0.087 4.262 4.350 -0.002 0.000 0.191 247 E C 1.987 178.537 176.600 -0.083 0.000 0.982 247 E CA 1.282 57.607 56.400 -0.126 0.000 0.809 247 E CB 0.008 29.651 29.700 -0.093 0.000 0.756 247 E HN 0.643 nan 8.360 nan 0.000 0.459 248 I N -3.539 116.991 120.570 -0.067 0.000 3.968 248 I HA 0.363 4.532 4.170 -0.002 0.000 0.328 248 I C 0.644 176.761 176.117 0.001 0.000 1.290 248 I CA -0.039 61.256 61.300 -0.008 0.000 1.163 248 I CB 1.058 39.091 38.000 0.054 0.000 1.024 248 I HN -0.071 nan 8.210 nan 0.000 0.413 249 A N 2.089 124.863 122.820 -0.076 0.000 3.464 249 A HA 0.472 4.791 4.320 -0.002 0.000 0.243 249 A C -2.249 175.275 177.584 -0.099 0.000 1.100 249 A CA -0.509 51.495 52.037 -0.055 0.000 0.957 249 A CB -0.124 18.811 19.000 -0.109 0.000 1.340 249 A HN 0.052 nan 8.150 nan 0.000 0.645 250 P HA -0.059 nan 4.420 nan 0.000 0.225 250 P C 0.676 177.840 177.300 -0.228 0.000 1.156 250 P CA 1.352 64.287 63.100 -0.276 0.000 0.787 250 P CB -0.089 31.342 31.700 -0.448 0.000 0.802 251 H N -2.803 116.305 119.070 0.063 0.000 2.622 251 H HA 0.204 4.759 4.556 -0.002 0.000 0.269 251 H C 0.459 175.823 175.328 0.061 0.000 0.977 251 H CA -0.689 55.391 56.048 0.053 0.000 1.179 251 H CB -0.203 29.584 29.762 0.042 0.000 1.458 251 H HN 0.040 nan 8.280 nan 0.000 0.531 252 F N 2.281 122.236 119.950 0.008 0.000 2.572 252 F HA 0.096 4.622 4.527 -0.002 0.000 0.370 252 F C -0.048 175.688 175.800 -0.107 0.000 1.103 252 F CA -0.194 57.767 58.000 -0.065 0.000 1.286 252 F CB 0.340 39.238 39.000 -0.170 0.000 1.105 252 F HN -0.064 nan 8.300 nan 0.000 0.583 253 I N 6.153 126.166 120.570 -0.929 0.000 2.365 253 I HA 0.066 4.234 4.170 -0.002 0.000 0.291 253 I C -0.227 175.482 176.117 -0.680 0.000 1.004 253 I CA -0.702 60.237 61.300 -0.602 0.000 1.311 253 I CB 0.959 38.741 38.000 -0.363 0.000 1.401 253 I HN 0.590 nan 8.210 nan 0.000 0.491 254 H N 8.654 127.543 119.070 -0.301 0.000 3.026 254 H HA 0.083 4.637 4.556 -0.002 0.000 0.289 254 H C -1.698 173.576 175.328 -0.090 0.000 1.022 254 H CA -1.049 54.934 56.048 -0.109 0.000 1.477 254 H CB 0.967 30.782 29.762 0.089 0.000 1.510 254 H HN 0.302 nan 8.280 nan 0.000 0.535 255 P HA -0.124 nan 4.420 nan 0.000 0.225 255 P C 0.620 178.008 177.300 0.148 0.000 1.148 255 P CA 1.178 64.277 63.100 -0.002 0.000 0.779 255 P CB 0.310 32.015 31.700 0.009 0.000 0.780 256 I N -2.068 118.754 120.570 0.420 0.000 3.039 256 I HA 0.026 4.195 4.170 -0.002 0.000 0.270 256 I C 1.953 178.171 176.117 0.168 0.000 1.150 256 I CA 0.456 61.928 61.300 0.287 0.000 1.448 256 I CB -0.027 38.137 38.000 0.274 0.000 1.197 256 I HN -0.235 nan 8.210 nan 0.000 0.450 257 L N 0.282 121.583 121.223 0.131 0.000 2.558 257 L HA 0.054 4.393 4.340 -0.002 0.000 0.225 257 L C 0.404 177.272 176.870 -0.003 0.000 1.128 257 L CA 0.078 54.881 54.840 -0.063 0.000 0.868 257 L CB -0.041 41.837 42.059 -0.302 0.000 1.006 257 L HN 0.126 nan 8.230 nan 0.000 0.454 258 K N 1.356 121.788 120.400 0.053 0.000 3.096 258 K HA -0.195 4.124 4.320 -0.002 0.000 0.266 258 K C -0.418 176.182 176.600 -0.000 0.000 1.043 258 K CA 0.726 57.022 56.287 0.014 0.000 0.758 258 K CB -1.276 31.224 32.500 0.001 0.000 1.260 258 K HN 0.423 nan 8.250 nan 0.000 0.481 259 Q N -0.761 119.050 119.800 0.019 0.000 2.379 259 Q HA 0.421 4.760 4.340 -0.002 0.000 0.278 259 Q C -2.632 173.389 176.000 0.035 0.000 1.068 259 Q CA -2.387 53.426 55.803 0.017 0.000 0.816 259 Q CB 2.636 31.382 28.738 0.012 0.000 1.387 259 Q HN -0.132 nan 8.270 nan 0.000 0.413 260 P HA 0.038 nan 4.420 nan 0.000 0.271 260 P C 0.554 177.907 177.300 0.089 0.000 1.216 260 P CA -0.241 62.895 63.100 0.061 0.000 0.776 260 P CB 0.645 32.404 31.700 0.098 0.000 0.881 261 I N 2.578 123.209 120.570 0.102 0.000 2.091 261 I HA -0.269 3.900 4.170 -0.002 0.000 0.239 261 I C 2.500 178.673 176.117 0.092 0.000 1.061 261 I CA 1.848 63.210 61.300 0.103 0.000 1.317 261 I CB -1.196 36.830 38.000 0.042 0.000 1.031 261 I HN 0.610 nan 8.210 nan 0.000 0.401 262 R N 1.174 121.703 120.500 0.049 0.000 2.190 262 R HA -0.292 4.047 4.340 -0.002 0.000 0.255 262 R C 1.931 178.314 176.300 0.138 0.000 1.143 262 R CA 2.651 58.796 56.100 0.074 0.000 0.965 262 R CB -0.360 29.962 30.300 0.036 0.000 0.889 262 R HN 0.395 nan 8.270 nan 0.000 0.448 263 N N 0.358 119.122 118.700 0.107 0.000 2.171 263 N HA -0.059 4.680 4.740 -0.002 0.000 0.184 263 N C 1.894 177.451 175.510 0.078 0.000 1.021 263 N CA 1.404 54.505 53.050 0.086 0.000 0.854 263 N CB -0.287 38.236 38.487 0.060 0.000 0.994 263 N HN 0.263 nan 8.380 nan 0.000 0.426 264 L N -0.411 120.864 121.223 0.087 0.000 2.081 264 L HA -0.226 4.113 4.340 -0.002 0.000 0.212 264 L C 2.210 179.143 176.870 0.105 0.000 1.080 264 L CA 1.319 56.205 54.840 0.076 0.000 0.754 264 L CB -0.593 41.518 42.059 0.087 0.000 0.893 264 L HN 0.195 nan 8.230 nan 0.000 0.433 265 Y N 1.360 121.666 120.300 0.010 0.000 2.200 265 Y HA -0.244 4.305 4.550 -0.002 0.000 0.290 265 Y C 2.237 178.142 175.900 0.009 0.000 1.137 265 Y CA 1.506 59.609 58.100 0.005 0.000 1.163 265 Y CB -0.308 38.152 38.460 0.001 0.000 0.988 265 Y HN 0.217 nan 8.280 nan 0.000 0.518 266 D N 0.765 121.150 120.400 -0.026 0.000 2.271 266 D HA -0.139 4.500 4.640 -0.002 0.000 0.207 266 D C 0.777 177.001 176.300 -0.126 0.000 0.983 266 D CA 1.283 55.210 54.000 -0.122 0.000 0.878 266 D CB -0.506 40.285 40.800 -0.015 0.000 0.920 266 D HN 0.358 nan 8.370 nan 0.000 0.479 267 A N 0.278 123.048 122.820 -0.084 0.000 3.004 267 A HA 0.550 4.869 4.320 -0.002 0.000 0.286 267 A C 0.179 177.698 177.584 -0.109 0.000 1.632 267 A CA 0.069 52.058 52.037 -0.081 0.000 1.339 267 A CB -0.723 18.252 19.000 -0.041 0.000 1.136 267 A HN 0.261 nan 8.150 nan 0.000 0.577 268 L N 0.000 121.123 121.223 -0.166 0.000 2.949 268 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 268 L CA 0.000 nan 54.840 nan 0.000 0.813 268 L CB 0.000 nan 42.059 nan 0.000 0.961 268 L HN 0.000 nan 8.230 nan 0.000 0.502