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 1l9h_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNGTEGPNFY VPFSNKTGVV RSPFEAPQYY LAEPWQFSML AAYMFLLIML DATA SEQUENCE GFPINFLTLY VTVQHKKLRT PLNYILLNLA VADLFMVFGG FTTTLYTSLH DATA SEQUENCE GYFVFGPTGc NLEGFFATLG GEIALWSLVV LAIERYVVVC XXXXXXXXGE DATA SEQUENCE NHAIMGVAFT WVMALACAAP PLVGWSRYIP EGMQCScGID YYTPHEETNN DATA SEQUENCE ESFVIYMFVV HFIIPLIVIF FCYGQLXXXX XXXXXXXXXX XXXQKAEKEV DATA SEQUENCE TRMVIIMVIA FLICWLPYAG VAFYIFTHQG SDFGPIFMTI PAFFAKTSAV DATA SEQUENCE YNPVIYIMMN KQFRNCMVTT LCCGKN 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 0.000 176.270 176.300 -0.049 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 N N 0.391 119.064 118.700 -0.045 0.000 2.354 2 N HA 0.043 4.783 4.740 0.000 0.000 0.179 2 N C 0.950 176.373 175.510 -0.145 0.000 1.021 2 N CA 0.849 53.836 53.050 -0.105 0.000 0.887 2 N CB 0.864 39.291 38.487 -0.099 0.000 0.974 2 N HN 0.806 nan 8.380 nan 0.000 0.437 3 G N -0.354 108.377 108.800 -0.115 0.000 2.642 3 G HA2 0.476 4.437 3.960 0.000 0.000 0.291 3 G HA3 0.476 4.437 3.960 0.000 0.000 0.291 3 G C -0.898 173.779 174.900 -0.373 0.000 1.345 3 G CA -0.177 44.694 45.100 -0.382 0.000 1.043 3 G HN -0.034 nan 8.290 nan 0.000 0.528 4 T N 0.539 114.771 114.554 -0.538 0.000 2.963 4 T HA 0.335 4.685 4.350 0.000 0.000 0.328 4 T C -0.444 174.087 174.700 -0.281 0.000 1.048 4 T CA -0.372 61.590 62.100 -0.229 0.000 1.033 4 T CB 1.399 70.263 68.868 -0.007 0.000 1.010 4 T HN 0.528 nan 8.240 nan 0.000 0.469 5 E N 1.957 122.039 120.200 -0.197 0.000 2.349 5 E HA 0.622 4.972 4.350 0.000 0.000 0.265 5 E C 0.190 176.521 176.600 -0.447 0.000 1.064 5 E CA -0.429 55.865 56.400 -0.176 0.000 0.886 5 E CB 0.883 30.623 29.700 0.068 0.000 1.036 5 E HN 0.728 nan 8.360 nan 0.000 0.413 6 G N 1.810 110.040 108.800 -0.950 0.000 2.818 6 G HA2 0.372 4.332 3.960 0.000 0.000 0.286 6 G HA3 0.372 4.332 3.960 0.000 0.000 0.286 6 G C -2.311 172.243 174.900 -0.577 0.000 1.364 6 G CA -1.001 43.348 45.100 -1.252 0.000 0.938 6 G HN 0.481 nan 8.290 nan 0.000 0.490 7 P HA 0.093 nan 4.420 nan 0.000 0.261 7 P C 0.239 177.484 177.300 -0.092 0.000 1.268 7 P CA 0.465 63.514 63.100 -0.087 0.000 0.833 7 P CB 0.625 32.349 31.700 0.039 0.000 1.231 8 N N -1.287 117.389 118.700 -0.041 0.000 2.168 8 N HA 0.135 4.875 4.740 0.000 0.000 0.216 8 N C -0.135 175.619 175.510 0.407 0.000 1.259 8 N CA -0.127 53.078 53.050 0.257 0.000 0.902 8 N CB 0.849 39.681 38.487 0.575 0.000 1.079 8 N HN 0.003 nan 8.380 nan 0.000 0.507 9 F N -1.843 118.187 119.950 0.134 0.000 3.262 9 F HA 0.505 5.032 4.527 0.000 0.000 0.327 9 F C -1.783 174.107 175.800 0.151 0.000 1.206 9 F CA -1.181 56.871 58.000 0.087 0.000 0.930 9 F CB 1.069 40.063 39.000 -0.010 0.000 1.513 9 F HN -0.219 nan 8.300 nan 0.000 0.519 10 Y N 1.202 121.624 120.300 0.204 0.000 2.265 10 Y HA 0.538 5.088 4.550 0.000 0.000 0.324 10 Y C -1.941 174.075 175.900 0.194 0.000 1.197 10 Y CA -0.999 57.178 58.100 0.128 0.000 1.318 10 Y CB 0.950 39.461 38.460 0.084 0.000 1.223 10 Y HN 0.624 nan 8.280 nan 0.000 0.419 11 V N 7.985 127.948 119.914 0.082 0.000 2.455 11 V HA 0.230 4.351 4.120 0.000 0.000 0.273 11 V C -1.647 174.426 176.094 -0.035 0.000 1.045 11 V CA -1.292 61.065 62.300 0.095 0.000 0.976 11 V CB 1.055 32.990 31.823 0.187 0.000 0.993 11 V HN 0.629 nan 8.190 nan 0.000 0.475 12 P HA 0.059 nan 4.420 nan 0.000 0.269 12 P C -0.596 176.811 177.300 0.179 0.000 1.601 12 P CA 0.332 63.520 63.100 0.148 0.000 0.831 12 P CB -0.281 31.643 31.700 0.374 0.000 1.688 13 F N 0.456 120.391 119.950 -0.026 0.000 2.547 13 F HA 0.403 4.930 4.527 0.000 0.000 0.316 13 F C 0.243 176.032 175.800 -0.019 0.000 1.121 13 F CA -0.999 57.019 58.000 0.029 0.000 0.911 13 F CB 2.014 41.114 39.000 0.167 0.000 1.179 13 F HN -0.277 nan 8.300 nan 0.000 0.443 14 S N 3.555 118.971 115.700 -0.473 0.000 2.572 14 S HA 0.177 4.647 4.470 0.000 0.000 0.279 14 S C -0.110 174.356 174.600 -0.223 0.000 1.341 14 S CA -0.183 57.827 58.200 -0.316 0.000 1.043 14 S CB 0.265 63.262 63.200 -0.337 0.000 0.887 14 S HN 0.664 nan 8.310 nan 0.000 0.516 15 N N 2.197 120.835 118.700 -0.103 0.000 2.914 15 N HA 0.244 4.984 4.740 0.000 0.000 0.304 15 N C 0.196 175.671 175.510 -0.059 0.000 1.727 15 N CA -0.201 52.819 53.050 -0.049 0.000 0.986 15 N CB 0.469 38.944 38.487 -0.020 0.000 1.297 15 N HN 0.729 nan 8.380 nan 0.000 0.490 16 K N -0.785 119.565 120.400 -0.083 0.000 2.404 16 K HA 0.087 4.407 4.320 0.000 0.000 0.194 16 K C 0.405 176.978 176.600 -0.046 0.000 1.023 16 K CA 0.779 57.027 56.287 -0.064 0.000 1.094 16 K CB 0.376 32.828 32.500 -0.079 0.000 0.841 16 K HN 0.236 nan 8.250 nan 0.000 0.523 17 T N -3.907 110.623 114.554 -0.040 0.000 3.091 17 T HA 0.224 4.574 4.350 0.000 0.000 0.277 17 T C 1.107 175.787 174.700 -0.033 0.000 0.996 17 T CA 0.099 62.185 62.100 -0.022 0.000 0.897 17 T CB 0.813 69.684 68.868 0.005 0.000 1.109 17 T HN 0.180 nan 8.240 nan 0.000 0.534 18 G N 1.181 109.956 108.800 -0.042 0.000 2.180 18 G HA2 -0.311 3.649 3.960 0.000 0.000 0.263 18 G HA3 -0.311 3.649 3.960 0.000 0.000 0.263 18 G C 0.882 175.719 174.900 -0.104 0.000 0.989 18 G CA 0.564 45.630 45.100 -0.056 0.000 0.692 18 G HN 0.737 nan 8.290 nan 0.000 0.526 19 V N -0.415 119.413 119.914 -0.143 0.000 2.878 19 V HA 0.249 4.369 4.120 0.000 0.000 0.250 19 V C 1.721 177.424 176.094 -0.653 0.000 1.075 19 V CA 1.217 63.330 62.300 -0.311 0.000 1.096 19 V CB 0.235 31.914 31.823 -0.239 0.000 0.724 19 V HN 0.335 nan 8.190 nan 0.000 0.467 20 V N 2.503 122.153 119.914 -0.439 0.000 2.740 20 V HA 0.293 4.413 4.120 0.000 0.000 0.303 20 V C 0.282 176.253 176.094 -0.205 0.000 1.054 20 V CA 0.440 62.517 62.300 -0.371 0.000 1.106 20 V CB 0.464 32.322 31.823 0.057 0.000 0.957 20 V HN 0.573 nan 8.190 nan 0.000 0.486 21 R N 2.152 122.591 120.500 -0.103 0.000 2.643 21 R HA 0.348 4.688 4.340 0.000 0.000 0.269 21 R C -0.634 175.555 176.300 -0.184 0.000 1.037 21 R CA -0.670 55.372 56.100 -0.098 0.000 0.894 21 R CB 1.755 31.980 30.300 -0.124 0.000 1.238 21 R HN 0.695 nan 8.270 nan 0.000 0.459 22 S N 2.659 118.165 115.700 -0.323 0.000 2.817 22 S HA -0.035 4.435 4.470 0.000 0.000 0.333 22 S C -1.264 173.035 174.600 -0.502 0.000 1.227 22 S CA -0.575 57.215 58.200 -0.683 0.000 1.027 22 S CB 0.441 63.443 63.200 -0.329 0.000 0.732 22 S HN 0.443 nan 8.310 nan 0.000 0.499 23 P HA 0.099 nan 4.420 nan 0.000 0.245 23 P C 0.318 177.547 177.300 -0.118 0.000 1.212 23 P CA 0.458 63.357 63.100 -0.335 0.000 0.774 23 P CB -0.018 31.449 31.700 -0.389 0.000 0.999 24 F N -0.134 119.836 119.950 0.033 0.000 2.678 24 F HA 0.291 4.818 4.527 0.001 0.000 0.305 24 F C 1.844 177.725 175.800 0.136 0.000 1.090 24 F CA 0.210 58.329 58.000 0.198 0.000 1.272 24 F CB 0.242 39.312 39.000 0.116 0.000 1.060 24 F HN -0.094 nan 8.300 nan 0.000 0.576 25 E N -0.617 119.564 120.200 -0.032 0.000 2.568 25 E HA 0.550 4.901 4.350 0.000 0.000 0.220 25 E C 0.016 176.128 176.600 -0.813 0.000 0.869 25 E CA 0.063 56.305 56.400 -0.264 0.000 1.268 25 E CB 1.137 30.763 29.700 -0.124 0.000 1.252 25 E HN 0.076 nan 8.360 nan 0.000 0.606 26 A N 1.070 123.200 122.820 -1.150 0.000 2.599 26 A HA 0.488 4.808 4.320 0.000 0.000 0.294 26 A C -2.945 174.215 177.584 -0.706 0.000 1.055 26 A CA -1.298 50.099 52.037 -1.066 0.000 0.683 26 A CB 0.727 19.456 19.000 -0.453 0.000 1.278 26 A HN -0.206 nan 8.150 nan 0.000 0.412 27 P HA 0.059 nan 4.420 nan 0.000 0.261 27 P C -0.188 176.800 177.300 -0.521 0.000 1.173 27 P CA 0.555 63.349 63.100 -0.509 0.000 0.760 27 P CB 0.453 31.805 31.700 -0.580 0.000 0.783 28 Q N 2.265 121.632 119.800 -0.722 0.000 2.225 28 Q HA 0.048 4.388 4.340 0.000 0.000 0.222 28 Q C 0.466 175.926 176.000 -0.899 0.000 0.887 28 Q CA 0.063 55.389 55.803 -0.795 0.000 0.958 28 Q CB -0.172 28.290 28.738 -0.461 0.000 1.058 28 Q HN 0.551 nan 8.270 nan 0.000 0.459 29 Y N -0.154 119.768 120.300 -0.629 0.000 2.736 29 Y HA -0.217 4.334 4.550 0.000 0.000 0.298 29 Y C 1.553 177.254 175.900 -0.331 0.000 1.156 29 Y CA 0.495 58.283 58.100 -0.519 0.000 1.384 29 Y CB -0.832 37.400 38.460 -0.380 0.000 0.976 29 Y HN 0.351 nan 8.280 nan 0.000 0.556 30 Y N -3.851 116.363 120.300 -0.144 0.000 2.457 30 Y HA 0.329 4.879 4.550 0.000 0.000 0.263 30 Y C 1.265 176.876 175.900 -0.482 0.000 1.164 30 Y CA -0.245 57.713 58.100 -0.237 0.000 1.274 30 Y CB -0.847 37.465 38.460 -0.247 0.000 1.097 30 Y HN 0.012 nan 8.280 nan 0.000 0.523 31 L N 0.267 120.994 121.223 -0.827 0.000 2.298 31 L HA 0.491 4.831 4.340 0.000 0.000 0.209 31 L C 1.062 177.800 176.870 -0.220 0.000 1.084 31 L CA 0.497 54.967 54.840 -0.617 0.000 0.816 31 L CB 0.049 41.816 42.059 -0.487 0.000 0.967 31 L HN 0.348 nan 8.230 nan 0.000 0.460 32 A N -1.024 121.744 122.820 -0.088 0.000 2.557 32 A HA 0.558 4.878 4.320 0.000 0.000 0.292 32 A C -1.267 176.332 177.584 0.025 0.000 1.139 32 A CA -0.721 51.299 52.037 -0.028 0.000 0.665 32 A CB 0.942 19.884 19.000 -0.095 0.000 1.285 32 A HN -0.073 nan 8.150 nan 0.000 0.433 33 E N 0.070 120.205 120.200 -0.108 0.000 2.343 33 E HA 0.288 4.638 4.350 0.000 0.000 0.269 33 E C -2.054 174.482 176.600 -0.107 0.000 1.047 33 E CA -1.912 54.424 56.400 -0.106 0.000 0.874 33 E CB 0.187 29.838 29.700 -0.083 0.000 1.033 33 E HN 0.223 nan 8.360 nan 0.000 0.409 34 P HA -0.133 nan 4.420 nan 0.000 0.226 34 P C 1.010 178.291 177.300 -0.032 0.000 1.146 34 P CA 1.084 63.960 63.100 -0.373 0.000 0.773 34 P CB -0.022 31.246 31.700 -0.720 0.000 0.772 35 W N -1.080 120.219 121.300 -0.002 0.000 2.737 35 W HA 0.125 4.785 4.660 -0.000 0.000 0.262 35 W C 1.051 177.591 176.519 0.034 0.000 1.282 35 W CA 0.193 57.539 57.345 0.002 0.000 1.386 35 W CB -0.925 28.518 29.460 -0.027 0.000 1.099 35 W HN 0.003 nan 8.180 nan 0.000 0.621 36 Q N 0.055 119.407 119.800 -0.746 0.000 2.311 36 Q HA -0.060 4.280 4.340 0.000 0.000 0.203 36 Q C 1.834 177.581 176.000 -0.421 0.000 0.954 36 Q CA 1.332 56.607 55.803 -0.880 0.000 0.885 36 Q CB -0.299 27.789 28.738 -1.083 0.000 0.963 36 Q HN 0.212 nan 8.270 nan 0.000 0.471 37 F N -0.503 119.296 119.950 -0.253 0.000 2.270 37 F HA -0.028 4.499 4.527 0.000 0.000 0.295 37 F C 2.398 178.142 175.800 -0.093 0.000 1.087 37 F CA 0.653 58.568 58.000 -0.142 0.000 1.365 37 F CB -0.109 38.917 39.000 0.044 0.000 1.056 37 F HN -0.118 nan 8.300 nan 0.000 0.506 38 S N -0.245 115.543 115.700 0.147 0.000 2.423 38 S HA -0.173 4.297 4.470 0.000 0.000 0.231 38 S C 1.981 176.624 174.600 0.071 0.000 1.014 38 S CA 0.834 59.089 58.200 0.091 0.000 0.965 38 S CB -0.270 62.990 63.200 0.100 0.000 0.785 38 S HN 0.216 nan 8.310 nan 0.000 0.495 39 M N 1.229 120.866 119.600 0.062 0.000 2.132 39 M HA 0.098 4.579 4.480 0.000 0.000 0.263 39 M C 1.586 177.882 176.300 -0.006 0.000 1.065 39 M CA 1.436 56.769 55.300 0.055 0.000 1.122 39 M CB -0.411 32.220 32.600 0.052 0.000 1.365 39 M HN 0.241 nan 8.290 nan 0.000 0.411 40 L N -1.243 119.901 121.223 -0.132 0.000 2.109 40 L HA -0.065 4.275 4.340 0.000 0.000 0.207 40 L C 2.470 179.387 176.870 0.079 0.000 1.086 40 L CA 0.922 55.664 54.840 -0.163 0.000 0.760 40 L CB -1.074 40.641 42.059 -0.574 0.000 0.910 40 L HN 0.327 nan 8.230 nan 0.000 0.437 41 A N 0.308 123.153 122.820 0.041 0.000 1.898 41 A HA -0.134 4.187 4.320 0.000 0.000 0.216 41 A C 2.553 180.218 177.584 0.135 0.000 1.181 41 A CA 1.656 53.733 52.037 0.067 0.000 0.620 41 A CB -0.590 18.407 19.000 -0.005 0.000 0.819 41 A HN 0.377 nan 8.150 nan 0.000 0.442 42 A N -1.098 121.802 122.820 0.133 0.000 1.858 42 A HA -0.120 4.200 4.320 0.000 0.000 0.216 42 A C 2.138 179.886 177.584 0.273 0.000 1.190 42 A CA 1.756 53.901 52.037 0.180 0.000 0.617 42 A CB -1.047 18.035 19.000 0.137 0.000 0.827 42 A HN 0.759 nan 8.150 nan 0.000 0.443 43 Y N 0.213 120.575 120.300 0.104 0.000 2.069 43 Y HA -0.304 4.247 4.550 0.001 0.000 0.278 43 Y C 2.332 178.293 175.900 0.102 0.000 1.175 43 Y CA 2.412 60.569 58.100 0.096 0.000 1.134 43 Y CB -0.367 38.133 38.460 0.066 0.000 0.965 43 Y HN 0.238 nan 8.280 nan 0.000 0.498 44 M N -1.019 118.594 119.600 0.022 0.000 2.117 44 M HA -0.182 4.298 4.480 0.000 0.000 0.262 44 M C 2.233 178.509 176.300 -0.040 0.000 1.065 44 M CA 1.431 56.647 55.300 -0.141 0.000 1.114 44 M CB -1.766 30.834 32.600 -0.001 0.000 1.361 44 M HN 0.463 nan 8.290 nan 0.000 0.408 45 F N 1.498 121.432 119.950 -0.026 0.000 2.065 45 F HA -0.250 4.277 4.527 0.000 0.000 0.298 45 F C 2.083 177.881 175.800 -0.003 0.000 1.112 45 F CA 1.705 59.709 58.000 0.007 0.000 1.212 45 F CB -0.515 38.503 39.000 0.029 0.000 0.975 45 F HN 0.021 nan 8.300 nan 0.000 0.476 46 L N -0.324 120.882 121.223 -0.028 0.000 2.012 46 L HA -0.280 4.060 4.340 0.000 0.000 0.210 46 L C 2.647 179.415 176.870 -0.169 0.000 1.073 46 L CA 1.403 56.185 54.840 -0.096 0.000 0.748 46 L CB -0.983 41.100 42.059 0.041 0.000 0.891 46 L HN 0.248 nan 8.230 nan 0.000 0.431 47 L N -0.284 120.817 121.223 -0.203 0.000 2.013 47 L HA -0.305 4.036 4.340 0.000 0.000 0.212 47 L C 2.565 179.393 176.870 -0.069 0.000 1.073 47 L CA 1.687 56.433 54.840 -0.156 0.000 0.753 47 L CB -0.404 41.492 42.059 -0.272 0.000 0.890 47 L HN 0.267 nan 8.230 nan 0.000 0.432 48 I N -0.952 119.554 120.570 -0.107 0.000 2.179 48 I HA -0.327 3.844 4.170 0.000 0.000 0.242 48 I C 2.387 178.395 176.117 -0.182 0.000 1.088 48 I CA 1.172 62.381 61.300 -0.152 0.000 1.357 48 I CB -0.184 37.700 38.000 -0.194 0.000 1.051 48 I HN 0.306 nan 8.210 nan 0.000 0.409 49 M N -0.342 119.073 119.600 -0.308 0.000 2.632 49 M HA -0.079 4.401 4.480 0.000 0.000 0.256 49 M C 1.983 178.233 176.300 -0.083 0.000 1.080 49 M CA 1.405 56.567 55.300 -0.231 0.000 1.084 49 M CB -0.714 31.623 32.600 -0.439 0.000 1.439 49 M HN 0.348 nan 8.290 nan 0.000 0.509 50 L N -1.419 119.762 121.223 -0.071 0.000 2.541 50 L HA 0.247 4.587 4.340 0.000 0.000 0.187 50 L C 2.146 179.006 176.870 -0.017 0.000 1.098 50 L CA 0.449 55.268 54.840 -0.034 0.000 0.846 50 L CB -0.601 41.443 42.059 -0.026 0.000 1.151 50 L HN 0.248 nan 8.230 nan 0.000 0.492 51 G N -0.154 108.634 108.800 -0.020 0.000 2.537 51 G HA2 -0.333 3.627 3.960 0.000 0.000 0.220 51 G HA3 -0.333 3.627 3.960 0.000 0.000 0.220 51 G C 1.239 176.146 174.900 0.012 0.000 1.111 51 G CA 0.836 45.921 45.100 -0.026 0.000 0.748 51 G HN 0.386 nan 8.290 nan 0.000 0.564 52 F N 2.785 122.651 119.950 -0.139 0.000 2.059 52 F HA 0.125 4.652 4.527 0.000 0.000 0.289 52 F C -0.088 175.734 175.800 0.036 0.000 1.128 52 F CA 0.282 58.223 58.000 -0.099 0.000 1.181 52 F CB -1.123 37.792 39.000 -0.141 0.000 1.012 52 F HN 0.025 nan 8.300 nan 0.000 0.473 53 P HA -0.227 nan 4.420 nan 0.000 0.214 53 P C 2.128 179.336 177.300 -0.153 0.000 1.163 53 P CA 2.026 64.853 63.100 -0.455 0.000 0.889 53 P CB -0.146 31.386 31.700 -0.280 0.000 0.790 54 I N 0.773 121.302 120.570 -0.067 0.000 2.069 54 I HA -0.269 3.901 4.170 0.000 0.000 0.237 54 I C 2.311 178.453 176.117 0.041 0.000 1.053 54 I CA 1.749 63.051 61.300 0.003 0.000 1.311 54 I CB -1.251 36.760 38.000 0.018 0.000 1.030 54 I HN -0.054 nan 8.210 nan 0.000 0.398 55 N N -0.509 118.218 118.700 0.045 0.000 2.309 55 N HA -0.186 4.554 4.740 0.000 0.000 0.182 55 N C 1.890 177.476 175.510 0.126 0.000 1.018 55 N CA 1.126 54.217 53.050 0.070 0.000 0.876 55 N CB -0.319 38.197 38.487 0.049 0.000 0.972 55 N HN 0.312 nan 8.380 nan 0.000 0.434 56 F N 1.915 121.856 119.950 -0.015 0.000 2.128 56 F HA 0.043 4.570 4.527 0.000 0.000 0.295 56 F C 2.268 178.093 175.800 0.041 0.000 1.100 56 F CA 0.492 58.498 58.000 0.011 0.000 1.260 56 F CB -0.639 38.290 39.000 -0.118 0.000 1.009 56 F HN -0.114 nan 8.300 nan 0.000 0.476 57 L N -0.260 120.883 121.223 -0.132 0.000 1.990 57 L HA -0.286 4.054 4.340 0.000 0.000 0.213 57 L C 2.289 179.148 176.870 -0.018 0.000 1.072 57 L CA 2.302 57.038 54.840 -0.174 0.000 0.755 57 L CB -0.930 41.081 42.059 -0.079 0.000 0.889 57 L HN 0.219 nan 8.230 nan 0.000 0.432 58 T N 0.477 115.113 114.554 0.138 0.000 2.570 58 T HA -0.335 4.015 4.350 0.000 0.000 0.266 58 T C 1.691 176.502 174.700 0.185 0.000 1.071 58 T CA 2.129 64.435 62.100 0.343 0.000 1.172 58 T CB -0.635 68.341 68.868 0.179 0.000 0.864 58 T HN 0.397 nan 8.240 nan 0.000 0.421 59 L N -0.016 121.226 121.223 0.032 0.000 1.965 59 L HA -0.250 4.090 4.340 0.000 0.000 0.226 59 L C 2.209 179.055 176.870 -0.041 0.000 1.083 59 L CA 2.199 57.027 54.840 -0.020 0.000 0.790 59 L CB -0.918 41.111 42.059 -0.050 0.000 0.898 59 L HN 0.351 nan 8.230 nan 0.000 0.439 60 Y N -0.440 119.646 120.300 -0.357 0.000 2.053 60 Y HA -0.300 4.251 4.550 0.000 0.000 0.277 60 Y C 2.389 178.217 175.900 -0.121 0.000 1.159 60 Y CA 2.403 60.304 58.100 -0.331 0.000 1.125 60 Y CB -0.841 37.261 38.460 -0.597 0.000 0.969 60 Y HN 0.090 nan 8.280 nan 0.000 0.492 61 V N -0.281 119.814 119.914 0.300 0.000 2.332 61 V HA -0.383 3.737 4.120 0.000 0.000 0.248 61 V C 2.291 178.507 176.094 0.204 0.000 1.055 61 V CA 2.483 64.928 62.300 0.243 0.000 1.038 61 V CB -1.168 30.672 31.823 0.029 0.000 0.651 61 V HN 0.549 nan 8.190 nan 0.000 0.450 62 T N 0.155 114.851 114.554 0.237 0.000 2.652 62 T HA -0.210 4.141 4.350 0.000 0.000 0.267 62 T C 1.944 176.668 174.700 0.040 0.000 1.039 62 T CA 2.044 64.245 62.100 0.168 0.000 1.153 62 T CB -0.400 68.522 68.868 0.090 0.000 0.863 62 T HN 0.490 nan 8.240 nan 0.000 0.428 63 V N 0.598 120.488 119.914 -0.039 0.000 2.453 63 V HA -0.063 4.057 4.120 0.000 0.000 0.247 63 V C 2.312 178.329 176.094 -0.129 0.000 1.048 63 V CA 1.673 63.914 62.300 -0.098 0.000 1.049 63 V CB -0.634 31.110 31.823 -0.131 0.000 0.672 63 V HN 0.368 nan 8.190 nan 0.000 0.457 64 Q N -0.430 119.255 119.800 -0.192 0.000 2.224 64 Q HA -0.136 4.204 4.340 0.000 0.000 0.203 64 Q C 0.467 176.396 176.000 -0.118 0.000 0.970 64 Q CA 0.965 56.632 55.803 -0.228 0.000 0.865 64 Q CB -0.169 28.351 28.738 -0.362 0.000 0.922 64 Q HN 0.793 nan 8.270 nan 0.000 0.445 65 H N 0.966 119.998 119.070 -0.063 0.000 2.594 65 H HA 0.049 4.605 4.556 0.000 0.000 0.304 65 H C 0.778 176.088 175.328 -0.029 0.000 1.068 65 H CA -0.229 55.799 56.048 -0.033 0.000 1.308 65 H CB 1.597 31.349 29.762 -0.016 0.000 1.409 65 H HN 0.111 nan 8.280 nan 0.000 0.460 66 K N 3.603 123.985 120.400 -0.030 0.000 2.032 66 K HA -0.286 4.034 4.320 0.000 0.000 0.218 66 K C 1.644 178.268 176.600 0.039 0.000 1.054 66 K CA 1.904 58.185 56.287 -0.010 0.000 0.941 66 K CB -0.294 32.184 32.500 -0.036 0.000 0.720 66 K HN 0.530 nan 8.250 nan 0.000 0.449 67 K N 1.179 121.627 120.400 0.081 0.000 2.147 67 K HA -0.047 4.273 4.320 0.000 0.000 0.205 67 K C 0.546 177.190 176.600 0.074 0.000 1.049 67 K CA 0.886 57.220 56.287 0.079 0.000 0.936 67 K CB -0.596 31.960 32.500 0.093 0.000 0.722 67 K HN 0.095 nan 8.250 nan 0.000 0.446 68 L N 2.677 123.954 121.223 0.090 0.000 2.505 68 L HA 0.100 4.440 4.340 0.000 0.000 0.275 68 L C 0.519 177.379 176.870 -0.017 0.000 1.264 68 L CA -0.046 54.839 54.840 0.075 0.000 1.148 68 L CB -0.190 41.951 42.059 0.137 0.000 1.377 68 L HN 0.227 nan 8.230 nan 0.000 0.442 69 R N -0.160 120.334 120.500 -0.010 0.000 2.478 69 R HA 0.083 4.424 4.340 0.000 0.000 0.377 69 R C 0.635 177.001 176.300 0.110 0.000 0.853 69 R CA -0.016 56.041 56.100 -0.070 0.000 1.113 69 R CB 0.287 30.599 30.300 0.019 0.000 1.725 69 R HN 0.553 nan 8.270 nan 0.000 0.524 70 T N -0.440 114.183 114.554 0.115 0.000 2.667 70 T HA 0.167 4.517 4.350 0.000 0.000 0.305 70 T C -1.560 173.282 174.700 0.236 0.000 1.022 70 T CA -0.762 61.434 62.100 0.160 0.000 0.995 70 T CB 1.264 70.199 68.868 0.111 0.000 1.026 70 T HN -0.166 nan 8.240 nan 0.000 0.527 71 P HA 0.014 nan 4.420 nan 0.000 0.216 71 P C 1.782 179.180 177.300 0.164 0.000 1.153 71 P CA 0.367 63.590 63.100 0.205 0.000 0.844 71 P CB -0.128 31.642 31.700 0.118 0.000 0.787 72 L N 0.213 121.497 121.223 0.101 0.000 2.013 72 L HA -0.230 4.110 4.340 0.000 0.000 0.212 72 L C 1.519 178.381 176.870 -0.012 0.000 1.073 72 L CA 2.132 56.997 54.840 0.041 0.000 0.753 72 L CB -1.591 40.505 42.059 0.062 0.000 0.890 72 L HN -0.112 nan 8.230 nan 0.000 0.432 73 N N -1.731 116.995 118.700 0.044 0.000 2.223 73 N HA -0.205 4.535 4.740 0.000 0.000 0.185 73 N C 1.658 177.106 175.510 -0.102 0.000 1.016 73 N CA 1.527 54.574 53.050 -0.005 0.000 0.863 73 N CB -0.519 37.985 38.487 0.028 0.000 0.983 73 N HN 0.433 nan 8.380 nan 0.000 0.429 74 Y N 0.770 121.070 120.300 -0.000 0.000 2.200 74 Y HA -0.013 4.538 4.550 0.000 0.000 0.290 74 Y C 2.029 177.923 175.900 -0.010 0.000 1.137 74 Y CA 0.673 58.781 58.100 0.013 0.000 1.163 74 Y CB -0.090 38.394 38.460 0.041 0.000 0.988 74 Y HN 0.018 nan 8.280 nan 0.000 0.518 75 I N -0.611 120.025 120.570 0.111 0.000 2.142 75 I HA -0.282 3.888 4.170 0.000 0.000 0.240 75 I C 2.099 178.165 176.117 -0.085 0.000 1.078 75 I CA 1.517 62.833 61.300 0.027 0.000 1.343 75 I CB -1.297 36.691 38.000 -0.020 0.000 1.046 75 I HN 0.209 nan 8.210 nan 0.000 0.405 76 L N -0.156 120.910 121.223 -0.261 0.000 2.275 76 L HA -0.170 4.170 4.340 0.000 0.000 0.215 76 L C 2.338 179.065 176.870 -0.238 0.000 1.119 76 L CA 0.740 55.332 54.840 -0.415 0.000 0.790 76 L CB -0.677 40.763 42.059 -1.032 0.000 0.919 76 L HN 0.197 nan 8.230 nan 0.000 0.443 77 L N -0.504 120.642 121.223 -0.129 0.000 2.156 77 L HA -0.138 4.202 4.340 0.000 0.000 0.208 77 L C 2.171 179.067 176.870 0.044 0.000 1.095 77 L CA 1.433 56.251 54.840 -0.037 0.000 0.770 77 L CB -0.657 41.386 42.059 -0.026 0.000 0.914 77 L HN 0.262 nan 8.230 nan 0.000 0.439 78 N N -0.380 118.368 118.700 0.080 0.000 2.022 78 N HA -0.189 4.552 4.740 0.000 0.000 0.194 78 N C 1.723 177.295 175.510 0.103 0.000 1.057 78 N CA 1.955 55.109 53.050 0.174 0.000 0.849 78 N CB -0.372 38.223 38.487 0.180 0.000 1.044 78 N HN 0.193 nan 8.380 nan 0.000 0.424 79 L N 1.114 122.332 121.223 -0.008 0.000 2.021 79 L HA -0.153 4.187 4.340 0.000 0.000 0.215 79 L C 2.445 179.294 176.870 -0.036 0.000 1.074 79 L CA 1.975 56.778 54.840 -0.061 0.000 0.760 79 L CB -2.024 39.947 42.059 -0.146 0.000 0.889 79 L HN 0.268 nan 8.230 nan 0.000 0.433 80 A N -0.698 122.099 122.820 -0.039 0.000 1.927 80 A HA -0.211 4.109 4.320 0.000 0.000 0.220 80 A C 2.485 180.099 177.584 0.050 0.000 1.185 80 A CA 2.404 54.439 52.037 -0.002 0.000 0.639 80 A CB -0.909 18.093 19.000 0.004 0.000 0.820 80 A HN 0.264 nan 8.150 nan 0.000 0.451 81 V N -0.542 119.434 119.914 0.103 0.000 2.283 81 V HA -0.155 3.966 4.120 0.000 0.000 0.243 81 V C 3.062 179.294 176.094 0.231 0.000 1.039 81 V CA 1.780 64.172 62.300 0.154 0.000 1.016 81 V CB -1.350 30.652 31.823 0.298 0.000 0.650 81 V HN 0.632 nan 8.190 nan 0.000 0.449 82 A N 0.310 123.303 122.820 0.288 0.000 1.917 82 A HA -0.300 4.020 4.320 0.000 0.000 0.219 82 A C 1.923 179.579 177.584 0.120 0.000 1.182 82 A CA 2.341 54.518 52.037 0.233 0.000 0.633 82 A CB -0.721 18.248 19.000 -0.052 0.000 0.819 82 A HN 0.579 nan 8.150 nan 0.000 0.448 83 D N 0.114 120.515 120.400 0.002 0.000 2.084 83 D HA -0.125 4.515 4.640 0.000 0.000 0.194 83 D C 1.935 178.139 176.300 -0.160 0.000 0.990 83 D CA 1.171 55.103 54.000 -0.113 0.000 0.826 83 D CB -0.595 40.135 40.800 -0.116 0.000 0.971 83 D HN 0.446 nan 8.370 nan 0.000 0.453 84 L N -0.166 121.010 121.223 -0.080 0.000 2.051 84 L HA -0.241 4.099 4.340 0.000 0.000 0.214 84 L C 2.439 179.233 176.870 -0.128 0.000 1.076 84 L CA 1.058 55.852 54.840 -0.076 0.000 0.758 84 L CB -0.465 41.596 42.059 0.002 0.000 0.890 84 L HN -0.026 nan 8.230 nan 0.000 0.433 85 F N -0.491 119.446 119.950 -0.022 0.000 2.102 85 F HA -0.224 4.303 4.527 0.000 0.000 0.298 85 F C 2.558 178.124 175.800 -0.391 0.000 1.105 85 F CA 1.438 59.356 58.000 -0.136 0.000 1.239 85 F CB -0.616 38.427 39.000 0.071 0.000 0.991 85 F HN -0.033 nan 8.300 nan 0.000 0.474 86 M N -0.465 119.045 119.600 -0.150 0.000 2.073 86 M HA -0.248 4.232 4.480 0.000 0.000 0.258 86 M C 2.150 177.942 176.300 -0.847 0.000 1.070 86 M CA 1.702 56.753 55.300 -0.415 0.000 1.103 86 M CB -0.893 31.375 32.600 -0.554 0.000 1.321 86 M HN -0.020 nan 8.290 nan 0.000 0.405 87 V N 0.029 119.334 119.914 -1.015 0.000 2.231 87 V HA -0.279 3.842 4.120 0.000 0.000 0.248 87 V C 2.073 177.725 176.094 -0.737 0.000 1.054 87 V CA 2.146 63.821 62.300 -1.041 0.000 1.015 87 V CB -0.909 30.329 31.823 -0.975 0.000 0.638 87 V HN 0.257 nan 8.190 nan 0.000 0.444 88 F N 1.152 120.905 119.950 -0.328 0.000 2.123 88 F HA 0.201 4.728 4.527 0.001 0.000 0.289 88 F C 2.569 178.185 175.800 -0.306 0.000 1.099 88 F CA 1.170 59.004 58.000 -0.277 0.000 1.234 88 F CB -1.610 37.212 39.000 -0.296 0.000 1.034 88 F HN 0.152 nan 8.300 nan 0.000 0.479 89 G N -0.281 108.288 108.800 -0.385 0.000 2.513 89 G HA2 -0.173 3.787 3.960 0.000 0.000 0.219 89 G HA3 -0.173 3.787 3.960 0.000 0.000 0.219 89 G C 1.869 176.620 174.900 -0.247 0.000 1.160 89 G CA 1.326 45.819 45.100 -1.012 0.000 0.767 89 G HN 0.558 nan 8.290 nan 0.000 0.571 90 G N -0.630 108.139 108.800 -0.053 0.000 2.789 90 G HA2 0.204 4.164 3.960 0.000 0.000 0.207 90 G HA3 0.204 4.164 3.960 0.000 0.000 0.207 90 G C 1.451 176.555 174.900 0.340 0.000 1.153 90 G CA 0.364 45.637 45.100 0.288 0.000 0.847 90 G HN 0.168 nan 8.290 nan 0.000 0.615 91 F N 2.571 122.484 119.950 -0.063 0.000 2.225 91 F HA -0.096 4.431 4.527 0.000 0.000 0.302 91 F C 2.903 178.690 175.800 -0.021 0.000 1.068 91 F CA 1.233 59.184 58.000 -0.082 0.000 1.327 91 F CB -1.318 37.577 39.000 -0.176 0.000 1.043 91 F HN 0.048 nan 8.300 nan 0.000 0.506 92 T N -0.553 114.105 114.554 0.173 0.000 2.622 92 T HA -0.203 4.147 4.350 0.000 0.000 0.266 92 T C 2.061 176.901 174.700 0.234 0.000 1.047 92 T CA 2.388 64.576 62.100 0.147 0.000 1.159 92 T CB -0.623 68.293 68.868 0.081 0.000 0.863 92 T HN 0.262 nan 8.240 nan 0.000 0.422 93 T N 1.273 115.979 114.554 0.254 0.000 2.652 93 T HA -0.144 4.206 4.350 0.000 0.000 0.267 93 T C 2.225 177.101 174.700 0.294 0.000 1.039 93 T CA 1.872 64.213 62.100 0.402 0.000 1.153 93 T CB -0.898 68.226 68.868 0.427 0.000 0.863 93 T HN 0.528 nan 8.240 nan 0.000 0.428 94 T N 1.221 115.891 114.554 0.193 0.000 2.946 94 T HA -0.084 4.266 4.350 0.000 0.000 0.271 94 T C 1.755 176.485 174.700 0.049 0.000 1.104 94 T CA 0.805 62.941 62.100 0.061 0.000 1.114 94 T CB -0.373 68.473 68.868 -0.037 0.000 0.867 94 T HN 0.168 nan 8.240 nan 0.000 0.513 95 L N -0.749 120.545 121.223 0.117 0.000 2.168 95 L HA 0.328 4.668 4.340 0.000 0.000 0.203 95 L C 1.841 178.701 176.870 -0.016 0.000 1.078 95 L CA 1.425 56.325 54.840 0.100 0.000 0.780 95 L CB -0.856 41.319 42.059 0.193 0.000 0.939 95 L HN 0.210 nan 8.230 nan 0.000 0.451 96 Y N 0.050 120.313 120.300 -0.061 0.000 2.439 96 Y HA -0.105 4.445 4.550 0.000 0.000 0.292 96 Y C 2.479 178.038 175.900 -0.569 0.000 1.130 96 Y CA 1.571 59.493 58.100 -0.297 0.000 1.254 96 Y CB -0.661 37.765 38.460 -0.057 0.000 1.000 96 Y HN 0.181 nan 8.280 nan 0.000 0.554 97 T N -1.262 113.066 114.554 -0.376 0.000 2.777 97 T HA -0.153 4.198 4.350 0.000 0.000 0.266 97 T C 2.082 176.553 174.700 -0.383 0.000 1.040 97 T CA 1.795 63.555 62.100 -0.566 0.000 1.141 97 T CB -0.268 68.114 68.868 -0.812 0.000 0.868 97 T HN 0.262 nan 8.240 nan 0.000 0.444 98 S N 1.327 116.895 115.700 -0.220 0.000 2.428 98 S HA 0.145 4.615 4.470 0.000 0.000 0.230 98 S C 1.990 176.555 174.600 -0.059 0.000 1.014 98 S CA 0.528 58.700 58.200 -0.046 0.000 0.957 98 S CB -0.325 62.866 63.200 -0.014 0.000 0.784 98 S HN 0.344 nan 8.310 nan 0.000 0.499 99 L N 0.578 121.618 121.223 -0.306 0.000 2.156 99 L HA -0.060 4.280 4.340 0.000 0.000 0.208 99 L C 2.066 178.839 176.870 -0.162 0.000 1.095 99 L CA 1.021 55.649 54.840 -0.352 0.000 0.770 99 L CB -0.411 41.169 42.059 -0.798 0.000 0.914 99 L HN 0.344 nan 8.230 nan 0.000 0.439 100 H N -0.880 118.023 119.070 -0.278 0.000 2.595 100 H HA 0.229 4.785 4.556 0.000 0.000 0.265 100 H C 1.766 176.914 175.328 -0.301 0.000 0.953 100 H CA 0.414 56.291 56.048 -0.286 0.000 1.197 100 H CB 0.476 29.931 29.762 -0.512 0.000 1.438 100 H HN 0.307 nan 8.280 nan 0.000 0.531 101 G N 0.245 108.912 108.800 -0.221 0.000 2.176 101 G HA2 -0.264 3.696 3.960 0.000 0.000 0.253 101 G HA3 -0.264 3.696 3.960 0.000 0.000 0.253 101 G C -0.085 174.668 174.900 -0.246 0.000 0.979 101 G CA 0.641 45.427 45.100 -0.523 0.000 0.641 101 G HN 0.612 nan 8.290 nan 0.000 0.530 102 Y N -3.589 116.554 120.300 -0.261 0.000 2.741 102 Y HA 0.661 5.212 4.550 0.000 0.000 0.339 102 Y C -0.627 175.166 175.900 -0.178 0.000 1.226 102 Y CA -2.993 54.995 58.100 -0.186 0.000 1.072 102 Y CB 0.238 38.593 38.460 -0.176 0.000 1.331 102 Y HN 0.035 nan 8.280 nan 0.000 0.453 103 F N 2.549 122.509 119.950 0.016 0.000 2.662 103 F HA 0.171 4.698 4.527 0.000 0.000 0.343 103 F C 1.489 177.277 175.800 -0.019 0.000 1.302 103 F CA 0.310 58.333 58.000 0.039 0.000 1.142 103 F CB 0.782 39.979 39.000 0.328 0.000 1.524 103 F HN 0.596 nan 8.300 nan 0.000 0.668 104 V N 3.954 123.508 119.914 -0.601 0.000 2.867 104 V HA -0.252 3.868 4.120 0.000 0.000 0.260 104 V C 1.338 177.358 176.094 -0.123 0.000 1.099 104 V CA 1.881 63.844 62.300 -0.560 0.000 1.122 104 V CB -0.551 30.836 31.823 -0.727 0.000 0.708 104 V HN 0.511 nan 8.190 nan 0.000 0.490 105 F N 1.067 121.160 119.950 0.239 0.000 2.641 105 F HA 0.643 5.170 4.527 0.000 0.000 0.302 105 F C 1.481 177.446 175.800 0.276 0.000 1.098 105 F CA -0.236 57.910 58.000 0.243 0.000 1.318 105 F CB -0.690 38.452 39.000 0.236 0.000 1.035 105 F HN 0.279 nan 8.300 nan 0.000 0.551 106 G N 2.163 111.254 108.800 0.485 0.000 2.633 106 G HA2 -0.283 3.677 3.960 0.000 0.000 0.263 106 G HA3 -0.283 3.677 3.960 0.000 0.000 0.263 106 G C -1.342 173.629 174.900 0.119 0.000 1.310 106 G CA -0.141 45.122 45.100 0.272 0.000 0.914 106 G HN 0.164 nan 8.290 nan 0.000 0.569 107 P HA -0.097 nan 4.420 nan 0.000 0.218 107 P C 1.784 179.075 177.300 -0.015 0.000 1.148 107 P CA 2.538 65.432 63.100 -0.343 0.000 0.822 107 P CB -0.310 31.108 31.700 -0.469 0.000 0.784 108 T N -0.037 114.541 114.554 0.039 0.000 2.720 108 T HA -0.101 4.250 4.350 0.000 0.000 0.268 108 T C 2.137 176.950 174.700 0.188 0.000 1.037 108 T CA 1.965 64.120 62.100 0.092 0.000 1.144 108 T CB -1.160 67.759 68.868 0.085 0.000 0.864 108 T HN 0.232 nan 8.240 nan 0.000 0.444 109 G N -0.307 108.705 108.800 0.354 0.000 2.443 109 G HA2 -0.207 3.754 3.960 0.000 0.000 0.219 109 G HA3 -0.207 3.754 3.960 0.000 0.000 0.219 109 G C 1.928 177.160 174.900 0.553 0.000 1.131 109 G CA 0.879 46.316 45.100 0.561 0.000 0.775 109 G HN 0.590 nan 8.290 nan 0.000 0.547 110 c N 0.609 119.345 118.600 0.228 0.000 2.457 110 c HA 0.062 4.632 4.570 0.000 0.000 0.278 110 c C 2.621 176.715 174.090 0.007 0.000 1.309 110 c CA 1.029 57.251 56.329 -0.178 0.000 1.735 110 c CB -0.917 41.446 42.510 -0.246 0.000 1.992 110 c HN 0.407 nan 8.230 nan 0.000 0.493 111 N N 0.732 119.466 118.700 0.056 0.000 2.300 111 N HA 0.016 4.756 4.740 0.000 0.000 0.179 111 N C 1.771 177.246 175.510 -0.058 0.000 1.016 111 N CA 0.971 54.010 53.050 -0.019 0.000 0.876 111 N CB -0.392 38.125 38.487 0.050 0.000 0.979 111 N HN 0.518 nan 8.380 nan 0.000 0.432 112 L N 1.291 122.587 121.223 0.122 0.000 1.976 112 L HA -0.125 4.216 4.340 0.000 0.000 0.209 112 L C 2.566 179.636 176.870 0.333 0.000 1.071 112 L CA 1.196 56.212 54.840 0.292 0.000 0.746 112 L CB -0.391 41.867 42.059 0.331 0.000 0.890 112 L HN 0.089 nan 8.230 nan 0.000 0.432 113 E N 0.396 120.780 120.200 0.306 0.000 2.070 113 E HA -0.220 4.130 4.350 0.000 0.000 0.197 113 E C 1.956 178.630 176.600 0.123 0.000 1.004 113 E CA 1.804 58.380 56.400 0.294 0.000 0.805 113 E CB -0.214 29.763 29.700 0.462 0.000 0.744 113 E HN 0.488 nan 8.360 nan 0.000 0.451 114 G N -0.519 108.226 108.800 -0.090 0.000 2.492 114 G HA2 -0.185 3.775 3.960 0.000 0.000 0.214 114 G HA3 -0.185 3.775 3.960 0.000 0.000 0.214 114 G C 1.474 175.986 174.900 -0.646 0.000 1.147 114 G CA 0.359 45.245 45.100 -0.357 0.000 0.809 114 G HN 0.314 nan 8.290 nan 0.000 0.533 115 F N 1.425 120.820 119.950 -0.924 0.000 2.051 115 F HA 0.079 4.606 4.527 0.000 0.000 0.296 115 F C 2.096 177.657 175.800 -0.398 0.000 1.122 115 F CA 0.906 58.476 58.000 -0.717 0.000 1.201 115 F CB -0.424 38.173 39.000 -0.671 0.000 0.978 115 F HN 0.094 nan 8.300 nan 0.000 0.472 116 F N 0.513 120.262 119.950 -0.335 0.000 2.408 116 F HA -0.025 4.502 4.527 0.000 0.000 0.300 116 F C 2.426 178.073 175.800 -0.254 0.000 1.090 116 F CA 0.955 58.742 58.000 -0.355 0.000 1.427 116 F CB -1.269 37.699 39.000 -0.053 0.000 1.070 116 F HN 0.127 nan 8.300 nan 0.000 0.549 117 A N -0.896 121.923 122.820 -0.002 0.000 1.943 117 A HA -0.039 4.281 4.320 0.000 0.000 0.213 117 A C 2.224 179.781 177.584 -0.044 0.000 1.181 117 A CA 1.588 53.663 52.037 0.062 0.000 0.653 117 A CB -0.980 18.087 19.000 0.112 0.000 0.833 117 A HN 0.275 nan 8.150 nan 0.000 0.451 118 T N 0.511 114.981 114.554 -0.142 0.000 2.770 118 T HA -0.057 4.293 4.350 0.000 0.000 0.263 118 T C 1.869 176.387 174.700 -0.304 0.000 1.039 118 T CA 1.123 63.122 62.100 -0.168 0.000 1.142 118 T CB -0.327 68.545 68.868 0.007 0.000 0.868 118 T HN 0.275 nan 8.240 nan 0.000 0.435 119 L N 1.167 122.091 121.223 -0.499 0.000 2.079 119 L HA -0.072 4.268 4.340 0.000 0.000 0.210 119 L C 2.568 179.177 176.870 -0.435 0.000 1.081 119 L CA 2.097 56.573 54.840 -0.607 0.000 0.752 119 L CB -1.273 40.128 42.059 -1.097 0.000 0.896 119 L HN 0.402 nan 8.230 nan 0.000 0.433 120 G N -1.062 107.561 108.800 -0.295 0.000 2.402 120 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 120 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 120 G C 1.472 176.290 174.900 -0.138 0.000 1.162 120 G CA 0.592 45.584 45.100 -0.180 0.000 0.777 120 G HN 0.537 nan 8.290 nan 0.000 0.539 121 G N 0.129 108.828 108.800 -0.169 0.000 2.421 121 G HA2 -0.019 3.941 3.960 0.000 0.000 0.217 121 G HA3 -0.019 3.941 3.960 0.000 0.000 0.217 121 G C 1.638 176.350 174.900 -0.312 0.000 1.143 121 G CA 0.711 45.625 45.100 -0.310 0.000 0.784 121 G HN 0.320 nan 8.290 nan 0.000 0.541 122 E N 0.406 120.421 120.200 -0.307 0.000 2.158 122 E HA 0.049 4.399 4.350 0.000 0.000 0.191 122 E C 2.542 179.091 176.600 -0.085 0.000 0.982 122 E CA 0.154 56.428 56.400 -0.210 0.000 0.823 122 E CB -0.064 29.549 29.700 -0.145 0.000 0.766 122 E HN 0.484 nan 8.360 nan 0.000 0.468 123 I N 0.954 121.422 120.570 -0.171 0.000 2.286 123 I HA -0.244 3.926 4.170 0.000 0.000 0.248 123 I C 2.354 178.402 176.117 -0.115 0.000 1.115 123 I CA 0.988 62.173 61.300 -0.192 0.000 1.392 123 I CB -0.224 37.527 38.000 -0.414 0.000 1.065 123 I HN -0.008 nan 8.210 nan 0.000 0.418 124 A N 0.511 123.273 122.820 -0.098 0.000 1.930 124 A HA -0.185 4.135 4.320 0.000 0.000 0.217 124 A C 2.210 179.648 177.584 -0.244 0.000 1.175 124 A CA 1.322 53.331 52.037 -0.047 0.000 0.627 124 A CB -0.599 18.508 19.000 0.178 0.000 0.815 124 A HN 0.382 nan 8.150 nan 0.000 0.443 125 L N -1.695 119.287 121.223 -0.401 0.000 2.072 125 L HA 0.017 4.357 4.340 0.000 0.000 0.205 125 L C 2.076 178.571 176.870 -0.626 0.000 1.079 125 L CA 1.633 55.948 54.840 -0.875 0.000 0.752 125 L CB -0.733 40.830 42.059 -0.827 0.000 0.906 125 L HN 0.563 nan 8.230 nan 0.000 0.436 126 W N -0.714 120.449 121.300 -0.228 0.000 2.425 126 W HA -0.075 4.585 4.660 0.001 0.000 0.277 126 W C 2.607 179.088 176.519 -0.063 0.000 1.231 126 W CA 0.858 58.117 57.345 -0.142 0.000 1.248 126 W CB -0.231 29.087 29.460 -0.237 0.000 1.117 126 W HN 0.072 nan 8.180 nan 0.000 0.568 127 S N 0.430 116.166 115.700 0.060 0.000 2.395 127 S HA -0.079 4.391 4.470 0.000 0.000 0.225 127 S C 1.766 176.356 174.600 -0.017 0.000 1.027 127 S CA 0.726 58.955 58.200 0.049 0.000 0.965 127 S CB -0.454 62.741 63.200 -0.008 0.000 0.812 127 S HN 0.174 nan 8.310 nan 0.000 0.482 128 L N 1.355 122.489 121.223 -0.148 0.000 2.187 128 L HA -0.094 4.246 4.340 0.000 0.000 0.213 128 L C 2.059 178.849 176.870 -0.134 0.000 1.100 128 L CA 0.759 55.478 54.840 -0.201 0.000 0.765 128 L CB -0.556 41.256 42.059 -0.413 0.000 0.904 128 L HN 0.241 nan 8.230 nan 0.000 0.437 129 V N -1.530 118.343 119.914 -0.068 0.000 2.407 129 V HA -0.162 3.958 4.120 0.000 0.000 0.245 129 V C 2.367 178.516 176.094 0.091 0.000 1.041 129 V CA 0.996 63.313 62.300 0.029 0.000 1.040 129 V CB -0.085 31.840 31.823 0.169 0.000 0.671 129 V HN 0.154 nan 8.190 nan 0.000 0.455 130 V N 0.084 120.086 119.914 0.146 0.000 2.332 130 V HA -0.216 3.904 4.120 0.000 0.000 0.248 130 V C 2.427 178.563 176.094 0.070 0.000 1.055 130 V CA 1.576 63.951 62.300 0.124 0.000 1.038 130 V CB -0.539 31.384 31.823 0.168 0.000 0.651 130 V HN 0.371 nan 8.190 nan 0.000 0.450 131 L N 0.036 121.285 121.223 0.043 0.000 2.072 131 L HA -0.038 4.302 4.340 0.000 0.000 0.205 131 L C 2.761 179.651 176.870 0.032 0.000 1.079 131 L CA 2.184 57.040 54.840 0.027 0.000 0.752 131 L CB -1.858 40.197 42.059 -0.006 0.000 0.906 131 L HN 0.385 nan 8.230 nan 0.000 0.436 132 A N 0.036 122.865 122.820 0.014 0.000 1.986 132 A HA -0.205 4.115 4.320 0.000 0.000 0.220 132 A C 2.093 179.725 177.584 0.079 0.000 1.171 132 A CA 1.522 53.575 52.037 0.028 0.000 0.640 132 A CB -0.323 18.671 19.000 -0.009 0.000 0.811 132 A HN 0.296 nan 8.150 nan 0.000 0.451 133 I N -0.727 119.888 120.570 0.076 0.000 2.364 133 I HA -0.067 4.103 4.170 0.000 0.000 0.241 133 I C 2.282 178.472 176.117 0.122 0.000 1.082 133 I CA 1.061 62.426 61.300 0.108 0.000 1.401 133 I CB -1.661 36.375 38.000 0.060 0.000 1.126 133 I HN 0.411 nan 8.210 nan 0.000 0.429 134 E N 1.307 121.553 120.200 0.077 0.000 2.393 134 E HA -0.265 4.085 4.350 0.000 0.000 0.201 134 E C 2.015 178.653 176.600 0.063 0.000 1.025 134 E CA 1.011 57.445 56.400 0.058 0.000 0.856 134 E CB 0.114 29.844 29.700 0.051 0.000 0.771 134 E HN 0.120 nan 8.360 nan 0.000 0.526 135 R N -0.834 119.719 120.500 0.087 0.000 2.189 135 R HA -0.024 4.316 4.340 0.000 0.000 0.203 135 R C 1.781 178.149 176.300 0.113 0.000 1.012 135 R CA 0.599 56.750 56.100 0.086 0.000 1.015 135 R CB -0.840 29.512 30.300 0.085 0.000 0.938 135 R HN 0.219 nan 8.270 nan 0.000 0.472 136 Y N -0.256 120.056 120.300 0.020 0.000 2.395 136 Y HA 0.017 4.567 4.550 0.000 0.000 0.293 136 Y C 1.508 177.412 175.900 0.007 0.000 1.123 136 Y CA 0.841 58.951 58.100 0.018 0.000 1.227 136 Y CB 0.184 38.661 38.460 0.028 0.000 1.012 136 Y HN -0.171 nan 8.280 nan 0.000 0.552 137 V N -0.160 119.771 119.914 0.029 0.000 2.231 137 V HA -0.217 3.903 4.120 0.000 0.000 0.240 137 V C 2.110 178.150 176.094 -0.090 0.000 1.039 137 V CA 1.717 63.987 62.300 -0.051 0.000 0.998 137 V CB -1.171 30.651 31.823 -0.003 0.000 0.639 137 V HN 0.304 nan 8.190 nan 0.000 0.451 138 V N -1.147 118.741 119.914 -0.043 0.000 3.535 138 V HA 0.100 4.221 4.120 0.000 0.000 0.276 138 V C 1.000 177.065 176.094 -0.049 0.000 1.227 138 V CA 1.052 63.328 62.300 -0.039 0.000 1.209 138 V CB -0.470 31.348 31.823 -0.009 0.000 0.969 138 V HN 0.315 nan 8.190 nan 0.000 0.469 139 V N -2.170 117.689 119.914 -0.093 0.000 3.509 139 V HA 0.354 4.474 4.120 0.000 0.000 0.286 139 V C 0.525 176.516 176.094 -0.172 0.000 1.618 139 V CA 0.458 62.701 62.300 -0.095 0.000 1.088 139 V CB 0.160 31.953 31.823 -0.050 0.000 0.909 139 V HN 0.626 nan 8.190 nan 0.000 0.429 150 E N -0.226 120.067 120.200 0.155 0.000 2.031 150 E HA -0.180 4.170 4.350 0.000 0.000 0.193 150 E C 2.261 178.803 176.600 -0.097 0.000 0.994 150 E CA 0.940 57.348 56.400 0.014 0.000 0.800 150 E CB -0.057 29.699 29.700 0.093 0.000 0.752 150 E HN 0.469 nan 8.360 nan 0.000 0.447 151 N N 1.116 119.766 118.700 -0.083 0.000 2.112 151 N HA -0.247 4.493 4.740 0.000 0.000 0.200 151 N C 1.479 176.765 175.510 -0.372 0.000 1.011 151 N CA 2.082 54.949 53.050 -0.304 0.000 0.891 151 N CB -0.203 37.969 38.487 -0.525 0.000 1.060 151 N HN 0.331 nan 8.380 nan 0.000 0.478 152 H N -0.799 118.220 119.070 -0.084 0.000 2.551 152 H HA 0.378 4.934 4.556 0.000 0.000 0.266 152 H C 1.807 177.070 175.328 -0.108 0.000 0.964 152 H CA 0.635 56.637 56.048 -0.078 0.000 1.180 152 H CB -0.133 29.601 29.762 -0.048 0.000 1.408 152 H HN 0.376 nan 8.280 nan 0.000 0.563 153 A N 1.021 123.803 122.820 -0.063 0.000 1.930 153 A HA 0.019 4.339 4.320 0.000 0.000 0.215 153 A C 1.999 179.402 177.584 -0.301 0.000 1.176 153 A CA 0.793 52.713 52.037 -0.195 0.000 0.632 153 A CB -0.433 18.352 19.000 -0.359 0.000 0.819 153 A HN 0.361 nan 8.150 nan 0.000 0.445 154 I N -0.201 120.145 120.570 -0.373 0.000 3.001 154 I HA -0.169 4.001 4.170 0.000 0.000 0.268 154 I C 2.160 178.231 176.117 -0.078 0.000 1.267 154 I CA 0.353 61.506 61.300 -0.245 0.000 1.472 154 I CB -0.246 37.625 38.000 -0.215 0.000 1.089 154 I HN 0.304 nan 8.210 nan 0.000 0.468 155 M N 0.361 119.926 119.600 -0.059 0.000 2.073 155 M HA -0.011 4.469 4.480 0.000 0.000 0.259 155 M C 2.490 178.838 176.300 0.080 0.000 1.079 155 M CA 1.734 57.035 55.300 0.001 0.000 1.131 155 M CB -1.785 30.805 32.600 -0.016 0.000 1.316 155 M HN 0.250 nan 8.290 nan 0.000 0.415 156 G N -0.476 108.369 108.800 0.075 0.000 2.479 156 G HA2 -0.071 3.889 3.960 0.000 0.000 0.220 156 G HA3 -0.071 3.889 3.960 0.000 0.000 0.220 156 G C 1.614 176.672 174.900 0.264 0.000 1.115 156 G CA 0.784 45.989 45.100 0.175 0.000 0.757 156 G HN 0.331 nan 8.290 nan 0.000 0.560 157 V N 0.665 120.694 119.914 0.191 0.000 2.535 157 V HA 0.092 4.213 4.120 0.000 0.000 0.246 157 V C 3.091 179.371 176.094 0.311 0.000 1.045 157 V CA 1.595 64.044 62.300 0.248 0.000 1.058 157 V CB -0.091 31.863 31.823 0.217 0.000 0.689 157 V HN 0.424 nan 8.190 nan 0.000 0.461 158 A N -0.874 122.076 122.820 0.217 0.000 2.119 158 A HA -0.113 4.207 4.320 0.000 0.000 0.217 158 A C 1.968 179.690 177.584 0.229 0.000 1.153 158 A CA 1.253 53.400 52.037 0.184 0.000 0.692 158 A CB -0.490 18.565 19.000 0.092 0.000 0.799 158 A HN 0.564 nan 8.150 nan 0.000 0.458 159 F N 1.597 121.597 119.950 0.084 0.000 2.270 159 F HA -0.074 4.453 4.527 0.000 0.000 0.295 159 F C 2.512 178.311 175.800 -0.001 0.000 1.087 159 F CA 2.076 60.089 58.000 0.021 0.000 1.365 159 F CB -0.625 38.378 39.000 0.004 0.000 1.056 159 F HN 0.257 nan 8.300 nan 0.000 0.506 160 T N -2.747 111.772 114.554 -0.060 0.000 2.833 160 T HA -0.256 4.094 4.350 0.000 0.000 0.269 160 T C 1.766 176.347 174.700 -0.197 0.000 1.054 160 T CA 1.425 63.426 62.100 -0.165 0.000 1.135 160 T CB -1.220 67.686 68.868 0.062 0.000 0.869 160 T HN 0.486 nan 8.240 nan 0.000 0.466 161 W N 0.925 122.146 121.300 -0.131 0.000 2.467 161 W HA 0.184 4.844 4.660 0.001 0.000 0.275 161 W C 2.469 178.893 176.519 -0.158 0.000 1.239 161 W CA 0.062 57.346 57.345 -0.103 0.000 1.266 161 W CB -0.279 29.160 29.460 -0.035 0.000 1.112 161 W HN 0.082 nan 8.180 nan 0.000 0.576 162 V N -0.073 119.828 119.914 -0.023 0.000 2.346 162 V HA -0.293 3.827 4.120 0.000 0.000 0.244 162 V C 2.226 178.171 176.094 -0.248 0.000 1.037 162 V CA 1.317 63.560 62.300 -0.094 0.000 1.029 162 V CB -0.637 31.124 31.823 -0.103 0.000 0.663 162 V HN 0.040 nan 8.190 nan 0.000 0.454 163 M N 0.226 119.463 119.600 -0.606 0.000 2.086 163 M HA -0.084 4.396 4.480 0.000 0.000 0.261 163 M C 2.452 178.477 176.300 -0.459 0.000 1.067 163 M CA 2.194 56.977 55.300 -0.861 0.000 1.116 163 M CB -1.661 29.569 32.600 -2.284 0.000 1.348 163 M HN 0.375 nan 8.290 nan 0.000 0.407 164 A N 0.197 122.820 122.820 -0.327 0.000 1.978 164 A HA -0.128 4.192 4.320 0.000 0.000 0.220 164 A C 2.206 179.693 177.584 -0.162 0.000 1.170 164 A CA 1.234 53.160 52.037 -0.185 0.000 0.636 164 A CB -0.641 18.187 19.000 -0.287 0.000 0.810 164 A HN 0.379 nan 8.150 nan 0.000 0.448 165 L N -1.094 120.087 121.223 -0.071 0.000 2.179 165 L HA -0.024 4.317 4.340 0.000 0.000 0.208 165 L C 2.901 179.829 176.870 0.096 0.000 1.096 165 L CA 1.633 56.516 54.840 0.071 0.000 0.779 165 L CB -1.547 40.593 42.059 0.135 0.000 0.922 165 L HN 0.454 nan 8.230 nan 0.000 0.443 166 A N -1.533 121.328 122.820 0.067 0.000 2.125 166 A HA -0.227 4.093 4.320 0.000 0.000 0.219 166 A C 2.490 180.296 177.584 0.369 0.000 1.156 166 A CA 1.667 53.849 52.037 0.242 0.000 0.671 166 A CB -0.708 18.482 19.000 0.317 0.000 0.794 166 A HN 0.520 nan 8.150 nan 0.000 0.459 167 C N -2.257 117.043 119.300 -0.000 0.000 2.519 167 C HA 0.494 4.954 4.460 0.000 0.000 0.297 167 C C 3.075 178.189 174.990 0.206 0.000 1.414 167 C CA 0.773 59.803 59.018 0.020 0.000 1.893 167 C CB -0.687 26.659 27.740 -0.657 0.000 2.134 167 C HN 0.650 nan 8.230 nan 0.000 0.580 168 A N 0.126 123.005 122.820 0.097 0.000 2.067 168 A HA 0.240 4.560 4.320 0.000 0.000 0.219 168 A C 2.154 180.022 177.584 0.473 0.000 1.158 168 A CA 1.925 54.112 52.037 0.250 0.000 0.661 168 A CB -0.597 18.347 19.000 -0.094 0.000 0.801 168 A HN 0.749 nan 8.150 nan 0.000 0.452 169 A N 0.086 123.085 122.820 0.298 0.000 1.911 169 A HA 0.221 4.541 4.320 0.000 0.000 0.212 169 A C 0.144 177.736 177.584 0.013 0.000 1.189 169 A CA 0.966 53.099 52.037 0.161 0.000 0.639 169 A CB -1.204 17.873 19.000 0.129 0.000 0.839 169 A HN 0.397 nan 8.150 nan 0.000 0.449 170 P HA -0.152 nan 4.420 nan 0.000 0.216 170 P C -1.508 175.627 177.300 -0.274 0.000 1.157 170 P CA 1.851 64.895 63.100 -0.093 0.000 0.880 170 P CB -0.977 30.659 31.700 -0.107 0.000 0.791 171 P HA -0.067 nan 4.420 nan 0.000 0.234 171 P C 0.830 177.942 177.300 -0.313 0.000 1.162 171 P CA 1.141 63.850 63.100 -0.651 0.000 0.759 171 P CB -0.498 30.467 31.700 -1.224 0.000 0.813 172 L N -2.125 119.007 121.223 -0.151 0.000 2.638 172 L HA 0.085 4.426 4.340 0.000 0.000 0.232 172 L C 1.597 178.424 176.870 -0.073 0.000 1.099 172 L CA 0.236 55.030 54.840 -0.076 0.000 0.883 172 L CB 0.300 42.284 42.059 -0.124 0.000 1.136 172 L HN -0.101 nan 8.230 nan 0.000 0.492 173 V N -4.824 115.053 119.914 -0.062 0.000 3.477 173 V HA 0.615 4.735 4.120 0.000 0.000 0.297 173 V C 0.951 177.042 176.094 -0.005 0.000 1.433 173 V CA 0.498 62.780 62.300 -0.030 0.000 1.052 173 V CB 0.523 32.336 31.823 -0.017 0.000 0.895 173 V HN 0.290 nan 8.190 nan 0.000 0.438 174 G N -1.194 107.605 108.800 -0.001 0.000 2.234 174 G HA2 -0.187 3.773 3.960 0.000 0.000 0.153 174 G HA3 -0.187 3.773 3.960 0.000 0.000 0.153 174 G C -0.627 174.350 174.900 0.128 0.000 1.013 174 G CA -0.092 45.032 45.100 0.040 0.000 0.712 174 G HN 0.654 nan 8.290 nan 0.000 0.491 175 W N 1.985 123.180 121.300 -0.175 0.000 2.413 175 W HA 0.707 5.367 4.660 0.000 0.000 0.308 175 W C 0.348 176.632 176.519 -0.391 0.000 0.997 175 W CA -0.318 56.917 57.345 -0.183 0.000 1.447 175 W CB 0.413 29.793 29.460 -0.132 0.000 1.263 175 W HN 0.920 nan 8.180 nan 0.000 0.416 176 S N 2.730 118.377 115.700 -0.088 0.000 3.986 176 S HA -0.098 4.372 4.470 0.000 0.000 0.642 176 S C -0.617 173.801 174.600 -0.303 0.000 1.599 176 S CA 0.826 58.859 58.200 -0.278 0.000 1.760 176 S CB -0.559 62.203 63.200 -0.729 0.000 0.326 176 S HN 0.963 nan 8.310 nan 0.000 1.784 177 R N -0.193 120.105 120.500 -0.337 0.000 2.692 177 R HA 0.647 4.987 4.340 0.000 0.000 0.269 177 R C -1.973 174.130 176.300 -0.329 0.000 1.030 177 R CA -1.031 54.895 56.100 -0.291 0.000 0.882 177 R CB 0.213 30.457 30.300 -0.094 0.000 1.250 177 R HN 0.457 nan 8.270 nan 0.000 0.465 178 Y N 1.122 121.396 120.300 -0.043 0.000 2.313 178 Y HA 0.574 5.124 4.550 0.000 0.000 0.332 178 Y C 0.336 176.250 175.900 0.023 0.000 1.071 178 Y CA -0.597 57.496 58.100 -0.012 0.000 1.169 178 Y CB 1.282 39.745 38.460 0.004 0.000 1.192 178 Y HN 0.460 nan 8.280 nan 0.000 0.487 179 I N 6.127 126.809 120.570 0.187 0.000 2.722 179 I HA 0.444 4.614 4.170 0.000 0.000 0.295 179 I C -2.593 173.568 176.117 0.073 0.000 1.161 179 I CA -2.905 58.472 61.300 0.129 0.000 1.032 179 I CB 2.732 40.803 38.000 0.118 0.000 1.244 179 I HN 0.360 nan 8.210 nan 0.000 0.421 180 P HA 0.113 nan 4.420 nan 0.000 0.269 180 P C -1.444 175.889 177.300 0.055 0.000 1.209 180 P CA 0.199 63.308 63.100 0.014 0.000 0.776 180 P CB 0.544 32.203 31.700 -0.069 0.000 0.876 181 E N 0.307 120.611 120.200 0.173 0.000 2.336 181 E HA 0.485 4.835 4.350 0.000 0.000 0.267 181 E C 0.694 177.433 176.600 0.231 0.000 0.906 181 E CA -0.846 55.678 56.400 0.206 0.000 0.781 181 E CB 1.638 31.567 29.700 0.382 0.000 1.261 181 E HN 0.632 nan 8.360 nan 0.000 0.436 182 G N 1.785 110.734 108.800 0.250 0.000 2.620 182 G HA2 -0.396 3.565 3.960 0.000 0.000 0.315 182 G HA3 -0.396 3.565 3.960 0.000 0.000 0.315 182 G C 0.735 175.700 174.900 0.108 0.000 1.179 182 G CA 0.784 46.008 45.100 0.206 0.000 0.971 182 G HN 0.567 nan 8.290 nan 0.000 0.544 183 M N 1.408 121.009 119.600 0.002 0.000 2.628 183 M HA 0.141 4.622 4.480 0.000 0.000 0.232 183 M C 0.869 177.173 176.300 0.007 0.000 1.128 183 M CA 1.228 56.465 55.300 -0.106 0.000 1.040 183 M CB 0.076 32.397 32.600 -0.465 0.000 1.608 183 M HN 0.517 nan 8.290 nan 0.000 0.507 184 Q N -2.290 117.564 119.800 0.090 0.000 2.504 184 Q HA -0.210 4.130 4.340 0.000 0.000 0.274 184 Q C 0.605 176.763 176.000 0.263 0.000 1.103 184 Q CA 0.694 56.588 55.803 0.152 0.000 0.962 184 Q CB -2.926 25.843 28.738 0.052 0.000 1.322 184 Q HN 0.615 nan 8.270 nan 0.000 0.500 185 C N -0.308 119.141 119.300 0.248 0.000 3.019 185 C HA 0.192 4.653 4.460 0.000 0.000 0.295 185 C C 1.249 176.438 174.990 0.331 0.000 1.256 185 C CA 0.686 59.803 59.018 0.166 0.000 1.706 185 C CB 0.262 28.088 27.740 0.143 0.000 2.153 185 C HN 0.620 nan 8.230 nan 0.000 0.618 186 S N -0.923 115.049 115.700 0.454 0.000 2.536 186 S HA 0.692 5.162 4.470 0.000 0.000 0.298 186 S C -0.929 173.892 174.600 0.369 0.000 1.083 186 S CA -0.527 57.870 58.200 0.330 0.000 0.995 186 S CB 1.170 64.414 63.200 0.074 0.000 1.058 186 S HN 0.331 nan 8.310 nan 0.000 0.488 187 c N 1.395 120.164 118.600 0.282 0.000 2.435 187 c HA 1.010 5.580 4.570 0.000 0.000 0.333 187 c C 0.965 175.200 174.090 0.241 0.000 1.202 187 c CA 0.102 56.539 56.329 0.181 0.000 1.830 187 c CB 0.948 43.477 42.510 0.032 0.000 2.326 187 c HN 1.222 nan 8.230 nan 0.000 0.507 188 G N 1.629 110.620 108.800 0.318 0.000 2.827 188 G HA2 0.583 4.543 3.960 0.000 0.000 0.296 188 G HA3 0.583 4.543 3.960 0.000 0.000 0.296 188 G C -1.114 173.927 174.900 0.234 0.000 1.362 188 G CA -0.474 44.859 45.100 0.387 0.000 0.809 188 G HN 0.508 nan 8.290 nan 0.000 0.522 189 I N 1.251 121.810 120.570 -0.019 0.000 2.696 189 I HA 0.115 4.285 4.170 0.000 0.000 0.284 189 I C 0.020 175.704 176.117 -0.722 0.000 1.129 189 I CA -0.424 60.660 61.300 -0.361 0.000 1.410 189 I CB 1.212 39.100 38.000 -0.186 0.000 1.399 189 I HN 0.351 nan 8.210 nan 0.000 0.579 190 D N 5.446 125.635 120.400 -0.352 0.000 2.348 190 D HA -0.014 4.626 4.640 0.000 0.000 0.259 190 D C 0.330 176.531 176.300 -0.166 0.000 1.296 190 D CA 0.271 54.196 54.000 -0.124 0.000 0.931 190 D CB 0.290 41.095 40.800 0.008 0.000 1.067 190 D HN 0.270 nan 8.370 nan 0.000 0.503 191 Y N 2.623 122.930 120.300 0.012 0.000 2.479 191 Y HA -0.001 4.549 4.550 0.001 0.000 0.283 191 Y C 1.615 177.420 175.900 -0.160 0.000 1.109 191 Y CA -0.044 57.952 58.100 -0.172 0.000 1.239 191 Y CB -0.765 37.420 38.460 -0.457 0.000 1.108 191 Y HN 0.392 nan 8.280 nan 0.000 0.548 192 Y N 1.158 121.569 120.300 0.185 0.000 2.097 192 Y HA -0.158 4.393 4.550 0.000 0.000 0.282 192 Y C 1.519 177.341 175.900 -0.131 0.000 1.152 192 Y CA 1.053 59.117 58.100 -0.060 0.000 1.136 192 Y CB -1.155 37.212 38.460 -0.156 0.000 0.975 192 Y HN 0.010 nan 8.280 nan 0.000 0.498 193 T N -3.323 111.316 114.554 0.143 0.000 2.950 193 T HA 0.387 4.737 4.350 0.000 0.000 0.288 193 T C -2.393 172.415 174.700 0.181 0.000 1.035 193 T CA -2.263 59.914 62.100 0.128 0.000 1.028 193 T CB 2.336 71.297 68.868 0.155 0.000 1.109 193 T HN -0.235 nan 8.240 nan 0.000 0.514 194 P HA 0.119 nan 4.420 nan 0.000 0.252 194 P C 0.347 177.779 177.300 0.219 0.000 1.218 194 P CA -0.066 63.145 63.100 0.186 0.000 0.807 194 P CB -0.312 31.460 31.700 0.119 0.000 1.072 195 H N 1.460 120.590 119.070 0.100 0.000 1.637 195 H HA -0.181 4.375 4.556 0.000 0.000 0.314 195 H C 0.559 175.940 175.328 0.088 0.000 0.766 195 H CA 0.178 56.276 56.048 0.085 0.000 1.056 195 H CB -0.303 29.510 29.762 0.084 0.000 1.475 195 H HN 0.315 nan 8.280 nan 0.000 0.246 196 E N 2.777 122.976 120.200 -0.002 0.000 2.160 196 E HA -0.239 4.111 4.350 0.000 0.000 0.195 196 E C 1.914 178.460 176.600 -0.091 0.000 0.991 196 E CA 0.998 57.392 56.400 -0.011 0.000 0.810 196 E CB -0.014 29.677 29.700 -0.015 0.000 0.742 196 E HN 0.724 nan 8.360 nan 0.000 0.466 197 E N -0.139 119.873 120.200 -0.313 0.000 2.253 197 E HA -0.251 4.100 4.350 0.000 0.000 0.202 197 E C 1.742 178.264 176.600 -0.131 0.000 1.014 197 E CA 1.577 57.756 56.400 -0.368 0.000 0.823 197 E CB 0.093 29.248 29.700 -0.907 0.000 0.736 197 E HN 0.180 nan 8.360 nan 0.000 0.478 198 T N -2.437 112.125 114.554 0.014 0.000 3.009 198 T HA 0.092 4.443 4.350 0.000 0.000 0.267 198 T C -0.488 174.340 174.700 0.213 0.000 0.942 198 T CA 0.444 62.634 62.100 0.151 0.000 0.883 198 T CB -0.012 69.006 68.868 0.250 0.000 1.192 198 T HN 0.331 nan 8.240 nan 0.000 0.524 199 N N 1.962 120.789 118.700 0.211 0.000 2.729 199 N HA -0.113 4.627 4.740 0.000 0.000 0.259 199 N C -0.169 175.583 175.510 0.402 0.000 1.119 199 N CA 0.405 53.633 53.050 0.296 0.000 0.679 199 N CB -0.703 37.962 38.487 0.296 0.000 0.892 199 N HN 0.334 nan 8.380 nan 0.000 0.558 200 N N 0.603 119.486 118.700 0.305 0.000 2.368 200 N HA -0.047 4.694 4.740 0.000 0.000 0.176 200 N C 1.229 176.920 175.510 0.301 0.000 1.021 200 N CA 0.601 53.809 53.050 0.264 0.000 0.888 200 N CB 0.085 38.692 38.487 0.201 0.000 0.995 200 N HN 0.456 nan 8.380 nan 0.000 0.437 201 E N 1.140 121.558 120.200 0.362 0.000 2.118 201 E HA -0.131 4.220 4.350 0.000 0.000 0.195 201 E C 1.959 178.809 176.600 0.417 0.000 0.992 201 E CA 1.257 57.939 56.400 0.471 0.000 0.804 201 E CB -0.163 29.752 29.700 0.359 0.000 0.741 201 E HN 0.489 nan 8.360 nan 0.000 0.458 202 S N 0.553 116.503 115.700 0.418 0.000 2.348 202 S HA -0.109 4.361 4.470 0.000 0.000 0.219 202 S C 2.029 176.922 174.600 0.489 0.000 1.033 202 S CA 0.547 59.038 58.200 0.484 0.000 0.974 202 S CB -0.810 62.722 63.200 0.553 0.000 0.868 202 S HN 0.222 nan 8.310 nan 0.000 0.459 203 F N 2.990 123.103 119.950 0.272 0.000 2.161 203 F HA -0.054 4.473 4.527 0.000 0.000 0.300 203 F C 2.114 177.856 175.800 -0.098 0.000 1.089 203 F CA 1.115 58.884 58.000 -0.385 0.000 1.282 203 F CB -0.464 37.943 39.000 -0.988 0.000 1.010 203 F HN 0.064 nan 8.300 nan 0.000 0.485 204 V N 0.803 120.657 119.914 -0.100 0.000 2.490 204 V HA -0.297 3.823 4.120 0.000 0.000 0.250 204 V C 2.338 178.398 176.094 -0.056 0.000 1.061 204 V CA 1.918 64.083 62.300 -0.224 0.000 1.064 204 V CB -0.561 30.807 31.823 -0.758 0.000 0.670 204 V HN 0.381 nan 8.190 nan 0.000 0.461 205 I N -1.038 119.570 120.570 0.062 0.000 2.333 205 I HA -0.170 4.000 4.170 0.000 0.000 0.246 205 I C 2.474 178.662 176.117 0.119 0.000 1.106 205 I CA 1.511 62.932 61.300 0.203 0.000 1.411 205 I CB -0.590 37.574 38.000 0.274 0.000 1.082 205 I HN 0.378 nan 8.210 nan 0.000 0.420 206 Y N 2.041 122.296 120.300 -0.075 0.000 2.081 206 Y HA -0.337 4.213 4.550 0.000 0.000 0.280 206 Y C 2.654 178.380 175.900 -0.290 0.000 1.163 206 Y CA 2.002 60.009 58.100 -0.155 0.000 1.135 206 Y CB -0.369 37.926 38.460 -0.276 0.000 0.970 206 Y HN 0.039 nan 8.280 nan 0.000 0.498 207 M N -1.319 117.816 119.600 -0.775 0.000 2.099 207 M HA -0.177 4.303 4.480 0.000 0.000 0.262 207 M C 1.824 177.922 176.300 -0.336 0.000 1.067 207 M CA 1.901 56.767 55.300 -0.724 0.000 1.124 207 M CB -0.469 31.662 32.600 -0.781 0.000 1.353 207 M HN 0.344 nan 8.290 nan 0.000 0.410 208 F N -0.041 119.809 119.950 -0.168 0.000 2.408 208 F HA -0.140 4.387 4.527 0.000 0.000 0.300 208 F C 1.916 177.747 175.800 0.051 0.000 1.090 208 F CA 0.907 58.919 58.000 0.019 0.000 1.427 208 F CB -0.243 38.806 39.000 0.081 0.000 1.070 208 F HN 0.000 nan 8.300 nan 0.000 0.549 209 V N -2.287 117.678 119.914 0.084 0.000 2.627 209 V HA -0.068 4.052 4.120 0.000 0.000 0.239 209 V C 1.968 178.006 176.094 -0.094 0.000 1.077 209 V CA 0.798 63.109 62.300 0.019 0.000 1.103 209 V CB -0.162 31.679 31.823 0.031 0.000 0.802 209 V HN -0.036 nan 8.190 nan 0.000 0.482 210 V N -0.056 119.687 119.914 -0.285 0.000 2.488 210 V HA -0.090 4.030 4.120 0.000 0.000 0.246 210 V C 1.658 177.548 176.094 -0.341 0.000 1.046 210 V CA 1.480 63.540 62.300 -0.400 0.000 1.053 210 V CB -0.677 30.666 31.823 -0.800 0.000 0.679 210 V HN 0.626 nan 8.190 nan 0.000 0.458 211 H N -2.495 116.498 119.070 -0.128 0.000 2.469 211 H HA 0.319 4.875 4.556 0.000 0.000 0.286 211 H C 0.741 175.992 175.328 -0.127 0.000 1.106 211 H CA -0.026 55.977 56.048 -0.076 0.000 1.055 211 H CB 0.873 30.572 29.762 -0.105 0.000 1.618 211 H HN 0.484 nan 8.280 nan 0.000 0.559 212 F N -0.406 119.430 119.950 -0.190 0.000 1.772 212 F HA 0.137 4.664 4.527 0.000 0.000 0.237 212 F C 1.359 177.107 175.800 -0.087 0.000 1.224 212 F CA -0.103 57.809 58.000 -0.146 0.000 1.315 212 F CB -0.451 38.492 39.000 -0.095 0.000 1.872 212 F HN -0.079 nan 8.300 nan 0.000 0.307 213 I N 1.531 121.965 120.570 -0.227 0.000 2.099 213 I HA -0.302 3.869 4.170 0.000 0.000 0.239 213 I C 2.197 178.187 176.117 -0.212 0.000 1.066 213 I CA 2.299 63.411 61.300 -0.313 0.000 1.324 213 I CB -0.529 37.399 38.000 -0.121 0.000 1.037 213 I HN 0.216 nan 8.210 nan 0.000 0.401 214 I N 0.603 121.099 120.570 -0.123 0.000 2.076 214 I HA -0.225 3.945 4.170 0.000 0.000 0.237 214 I C -0.444 175.609 176.117 -0.106 0.000 1.059 214 I CA 1.787 63.045 61.300 -0.070 0.000 1.317 214 I CB -1.796 36.209 38.000 0.009 0.000 1.037 214 I HN 0.129 nan 8.210 nan 0.000 0.398 215 P HA -0.192 nan 4.420 nan 0.000 0.218 215 P C 1.752 178.890 177.300 -0.269 0.000 1.146 215 P CA 1.321 64.204 63.100 -0.362 0.000 0.820 215 P CB 0.018 31.184 31.700 -0.890 0.000 0.778 216 L N -1.805 119.278 121.223 -0.235 0.000 2.179 216 L HA -0.034 4.306 4.340 0.000 0.000 0.208 216 L C 2.162 179.109 176.870 0.129 0.000 1.096 216 L CA 1.498 56.269 54.840 -0.115 0.000 0.779 216 L CB -0.926 41.022 42.059 -0.185 0.000 0.922 216 L HN 0.043 nan 8.230 nan 0.000 0.443 217 I N -1.472 119.135 120.570 0.062 0.000 2.333 217 I HA -0.171 3.999 4.170 0.000 0.000 0.246 217 I C 2.485 178.702 176.117 0.166 0.000 1.106 217 I CA 0.406 61.796 61.300 0.150 0.000 1.411 217 I CB -0.348 37.670 38.000 0.030 0.000 1.082 217 I HN -0.112 nan 8.210 nan 0.000 0.420 218 V N 1.392 121.341 119.914 0.058 0.000 2.252 218 V HA -0.318 3.803 4.120 0.000 0.000 0.249 218 V C 2.332 178.467 176.094 0.068 0.000 1.056 218 V CA 2.226 64.559 62.300 0.055 0.000 1.022 218 V CB -0.455 31.385 31.823 0.029 0.000 0.641 218 V HN 0.355 nan 8.190 nan 0.000 0.445 219 I N -1.750 118.808 120.570 -0.019 0.000 2.614 219 I HA -0.183 3.988 4.170 0.000 0.000 0.258 219 I C 2.127 178.187 176.117 -0.094 0.000 1.189 219 I CA 1.320 62.556 61.300 -0.106 0.000 1.462 219 I CB -0.267 37.569 38.000 -0.273 0.000 1.092 219 I HN 0.232 nan 8.210 nan 0.000 0.442 220 F N -0.273 119.717 119.950 0.068 0.000 2.317 220 F HA -0.051 4.476 4.527 0.000 0.000 0.293 220 F C 2.111 178.015 175.800 0.173 0.000 1.085 220 F CA 1.000 59.078 58.000 0.129 0.000 1.390 220 F CB -0.435 38.615 39.000 0.083 0.000 1.077 220 F HN -0.065 nan 8.300 nan 0.000 0.517 221 F N -0.578 119.493 119.950 0.201 0.000 2.234 221 F HA -0.142 4.385 4.527 0.000 0.000 0.296 221 F C 2.626 178.438 175.800 0.020 0.000 1.089 221 F CA 1.213 59.263 58.000 0.082 0.000 1.343 221 F CB -0.608 38.400 39.000 0.014 0.000 1.040 221 F HN 0.081 nan 8.300 nan 0.000 0.498 222 C N 0.038 119.425 119.300 0.144 0.000 2.419 222 C HA -0.235 4.225 4.460 0.000 0.000 0.281 222 C C 2.550 177.575 174.990 0.059 0.000 1.336 222 C CA 1.065 60.083 59.018 0.001 0.000 1.770 222 C CB -1.873 25.875 27.740 0.014 0.000 1.929 222 C HN 0.627 nan 8.230 nan 0.000 0.509 223 Y N 1.160 121.447 120.300 -0.022 0.000 2.490 223 Y HA 0.276 4.826 4.550 0.000 0.000 0.281 223 Y C 2.013 177.891 175.900 -0.037 0.000 1.174 223 Y CA 0.728 58.822 58.100 -0.010 0.000 1.295 223 Y CB -0.603 37.852 38.460 -0.007 0.000 1.062 223 Y HN 0.275 nan 8.280 nan 0.000 0.522 224 G N -0.425 108.213 108.800 -0.270 0.000 2.777 224 G HA2 -0.031 3.929 3.960 0.000 0.000 0.211 224 G HA3 -0.031 3.929 3.960 0.000 0.000 0.211 224 G C 1.231 175.858 174.900 -0.455 0.000 1.149 224 G CA 0.145 44.976 45.100 -0.449 0.000 0.785 224 G HN 0.295 nan 8.290 nan 0.000 0.536 225 Q N -0.257 119.346 119.800 -0.327 0.000 2.178 225 Q HA 0.246 4.586 4.340 0.000 0.000 0.197 225 Q C 1.095 177.042 176.000 -0.089 0.000 0.998 225 Q CA -0.172 55.550 55.803 -0.135 0.000 0.845 225 Q CB -0.796 28.024 28.738 0.137 0.000 0.943 225 Q HN 0.258 nan 8.270 nan 0.000 0.514 245 K N -0.191 120.216 120.400 0.012 0.000 2.603 245 K HA 0.354 4.674 4.320 0.000 0.000 0.205 245 K C 1.482 178.094 176.600 0.020 0.000 1.500 245 K CA 0.787 57.083 56.287 0.015 0.000 1.059 245 K CB 0.057 32.565 32.500 0.013 0.000 1.416 245 K HN 0.054 nan 8.250 nan 0.000 0.562 246 A N 1.273 124.106 122.820 0.022 0.000 2.021 246 A HA -0.004 4.316 4.320 0.000 0.000 0.216 246 A C 1.353 178.957 177.584 0.033 0.000 1.163 246 A CA 1.043 53.097 52.037 0.028 0.000 0.676 246 A CB -0.112 18.905 19.000 0.029 0.000 0.818 246 A HN 0.089 nan 8.150 nan 0.000 0.453 247 E N 0.071 120.288 120.200 0.028 0.000 2.435 247 E HA 0.005 4.355 4.350 0.000 0.000 0.195 247 E C 1.047 177.665 176.600 0.030 0.000 1.029 247 E CA 0.457 56.875 56.400 0.030 0.000 0.865 247 E CB 0.056 29.768 29.700 0.020 0.000 0.833 247 E HN 0.343 nan 8.360 nan 0.000 0.510 248 K N 0.425 120.842 120.400 0.028 0.000 2.367 248 K HA 0.001 4.321 4.320 0.000 0.000 0.194 248 K C 1.556 178.178 176.600 0.036 0.000 1.027 248 K CA 0.412 56.717 56.287 0.030 0.000 1.075 248 K CB 0.661 33.175 32.500 0.023 0.000 0.845 248 K HN 0.280 nan 8.250 nan 0.000 0.529 249 E N -0.729 119.493 120.200 0.038 0.000 2.372 249 E HA 0.031 4.381 4.350 0.000 0.000 0.201 249 E C 1.589 178.219 176.600 0.049 0.000 0.938 249 E CA 0.101 56.526 56.400 0.041 0.000 0.944 249 E CB -0.308 29.415 29.700 0.038 0.000 0.937 249 E HN -0.203 nan 8.360 nan 0.000 0.495 250 V N 1.550 121.496 119.914 0.052 0.000 2.626 250 V HA -0.212 3.908 4.120 0.000 0.000 0.252 250 V C 2.046 178.171 176.094 0.052 0.000 1.067 250 V CA 2.220 64.557 62.300 0.061 0.000 1.081 250 V CB -0.553 31.307 31.823 0.062 0.000 0.686 250 V HN 0.457 nan 8.190 nan 0.000 0.468 251 T N -0.380 114.203 114.554 0.048 0.000 2.777 251 T HA -0.149 4.201 4.350 0.000 0.000 0.266 251 T C 2.021 176.747 174.700 0.043 0.000 1.040 251 T CA 1.125 63.255 62.100 0.049 0.000 1.141 251 T CB -0.222 68.681 68.868 0.059 0.000 0.868 251 T HN 0.429 nan 8.240 nan 0.000 0.444 252 R N 0.480 121.007 120.500 0.045 0.000 2.127 252 R HA 0.015 4.355 4.340 0.000 0.000 0.238 252 R C 2.452 178.771 176.300 0.033 0.000 1.134 252 R CA 1.105 57.227 56.100 0.038 0.000 0.975 252 R CB -0.380 29.945 30.300 0.041 0.000 0.865 252 R HN 0.421 nan 8.270 nan 0.000 0.447 253 M N 0.392 120.018 119.600 0.044 0.000 2.115 253 M HA -0.106 4.374 4.480 0.000 0.000 0.261 253 M C 2.018 178.335 176.300 0.029 0.000 1.079 253 M CA 1.430 56.761 55.300 0.052 0.000 1.143 253 M CB 0.084 32.731 32.600 0.079 0.000 1.332 253 M HN -0.073 nan 8.290 nan 0.000 0.421 254 V N 1.078 121.003 119.914 0.019 0.000 2.660 254 V HA -0.303 3.817 4.120 0.000 0.000 0.257 254 V C 2.163 178.233 176.094 -0.040 0.000 1.088 254 V CA 1.591 63.886 62.300 -0.007 0.000 1.106 254 V CB -0.734 31.090 31.823 0.002 0.000 0.686 254 V HN 0.523 nan 8.190 nan 0.000 0.481 255 I N -1.185 119.359 120.570 -0.043 0.000 2.867 255 I HA -0.059 4.111 4.170 0.000 0.000 0.265 255 I C 2.017 178.085 176.117 -0.082 0.000 1.162 255 I CA 0.595 61.827 61.300 -0.114 0.000 1.471 255 I CB -0.001 37.922 38.000 -0.128 0.000 1.123 255 I HN 0.217 nan 8.210 nan 0.000 0.440 256 I N 0.612 121.170 120.570 -0.020 0.000 2.617 256 I HA -0.171 3.999 4.170 0.000 0.000 0.256 256 I C 2.456 178.598 176.117 0.041 0.000 1.167 256 I CA 1.394 62.699 61.300 0.009 0.000 1.469 256 I CB -0.754 37.267 38.000 0.035 0.000 1.098 256 I HN 0.235 nan 8.210 nan 0.000 0.436 257 M N -0.195 119.437 119.600 0.053 0.000 2.086 257 M HA -0.168 4.312 4.480 0.000 0.000 0.261 257 M C 2.411 178.788 176.300 0.127 0.000 1.067 257 M CA 1.463 56.835 55.300 0.120 0.000 1.116 257 M CB -0.558 32.078 32.600 0.060 0.000 1.348 257 M HN -0.009 nan 8.290 nan 0.000 0.407 258 V N 0.888 120.806 119.914 0.007 0.000 2.295 258 V HA -0.264 3.856 4.120 0.000 0.000 0.246 258 V C 2.405 178.524 176.094 0.040 0.000 1.049 258 V CA 1.410 63.688 62.300 -0.037 0.000 1.024 258 V CB -0.667 31.029 31.823 -0.211 0.000 0.648 258 V HN 0.355 nan 8.190 nan 0.000 0.447 259 I N 0.910 121.477 120.570 -0.005 0.000 2.118 259 I HA -0.288 3.883 4.170 0.000 0.000 0.241 259 I C 2.778 178.922 176.117 0.044 0.000 1.070 259 I CA 2.161 63.471 61.300 0.017 0.000 1.327 259 I CB -1.977 36.020 38.000 -0.005 0.000 1.034 259 I HN 0.316 nan 8.210 nan 0.000 0.405 260 A N 0.651 123.475 122.820 0.006 0.000 1.892 260 A HA -0.297 4.024 4.320 0.000 0.000 0.218 260 A C 2.369 179.869 177.584 -0.141 0.000 1.188 260 A CA 1.937 53.866 52.037 -0.180 0.000 0.631 260 A CB -1.333 17.469 19.000 -0.331 0.000 0.822 260 A HN 0.407 nan 8.150 nan 0.000 0.447 261 F N 0.443 120.404 119.950 0.017 0.000 2.091 261 F HA -0.226 4.301 4.527 0.000 0.000 0.299 261 F C 1.941 177.887 175.800 0.243 0.000 1.103 261 F CA 2.091 60.228 58.000 0.229 0.000 1.228 261 F CB -0.236 38.887 39.000 0.204 0.000 0.984 261 F HN 0.171 nan 8.300 nan 0.000 0.477 262 L N -0.199 121.215 121.223 0.318 0.000 2.056 262 L HA -0.206 4.134 4.340 0.000 0.000 0.207 262 L C 2.384 179.331 176.870 0.129 0.000 1.078 262 L CA 1.174 56.170 54.840 0.262 0.000 0.749 262 L CB -0.628 41.591 42.059 0.266 0.000 0.901 262 L HN 0.149 nan 8.230 nan 0.000 0.433 263 I N -1.299 119.309 120.570 0.063 0.000 2.567 263 I HA -0.312 3.858 4.170 0.000 0.000 0.257 263 I C 2.397 178.574 176.117 0.100 0.000 1.184 263 I CA 0.704 62.053 61.300 0.082 0.000 1.451 263 I CB -0.340 37.696 38.000 0.059 0.000 1.089 263 I HN 0.400 nan 8.210 nan 0.000 0.441 264 C N -0.538 118.640 119.300 -0.202 0.000 2.507 264 C HA -0.056 4.405 4.460 0.000 0.000 0.280 264 C C 2.136 176.662 174.990 -0.773 0.000 1.345 264 C CA 0.247 58.875 59.018 -0.651 0.000 1.736 264 C CB -0.769 26.455 27.740 -0.860 0.000 2.060 264 C HN 0.663 nan 8.230 nan 0.000 0.498 265 W N -1.454 119.701 121.300 -0.241 0.000 2.975 265 W HA 0.304 4.964 4.660 0.000 0.000 0.316 265 W C 1.765 178.285 176.519 0.001 0.000 1.131 265 W CA -0.368 56.869 57.345 -0.180 0.000 1.624 265 W CB -0.343 28.846 29.460 -0.452 0.000 1.038 265 W HN 0.007 nan 8.180 nan 0.000 0.571 266 L N 2.017 123.377 121.223 0.229 0.000 2.027 266 L HA -0.067 4.273 4.340 0.000 0.000 0.206 266 L C -0.122 176.838 176.870 0.150 0.000 1.074 266 L CA 1.862 56.840 54.840 0.231 0.000 0.745 266 L CB -2.149 40.048 42.059 0.230 0.000 0.898 266 L HN -0.215 nan 8.230 nan 0.000 0.433 267 P HA -0.254 nan 4.420 nan 0.000 0.216 267 P C 1.517 178.849 177.300 0.053 0.000 1.150 267 P CA 1.631 64.766 63.100 0.060 0.000 0.837 267 P CB -0.133 31.596 31.700 0.048 0.000 0.786 268 Y N 1.459 121.746 120.300 -0.022 0.000 2.084 268 Y HA -0.034 4.516 4.550 0.000 0.000 0.279 268 Y C 2.730 178.620 175.900 -0.017 0.000 1.119 268 Y CA 1.990 60.072 58.100 -0.030 0.000 1.101 268 Y CB -1.286 37.170 38.460 -0.007 0.000 0.989 268 Y HN -0.065 nan 8.280 nan 0.000 0.484 269 A N 0.629 123.520 122.820 0.119 0.000 1.929 269 A HA -0.314 4.007 4.320 0.000 0.000 0.221 269 A C 2.450 180.012 177.584 -0.037 0.000 1.211 269 A CA 2.527 54.504 52.037 -0.100 0.000 0.657 269 A CB -1.944 16.877 19.000 -0.299 0.000 0.827 269 A HN 0.726 nan 8.150 nan 0.000 0.462 270 G N -0.902 107.905 108.800 0.013 0.000 2.459 270 G HA2 -0.142 3.818 3.960 0.000 0.000 0.217 270 G HA3 -0.142 3.818 3.960 0.000 0.000 0.217 270 G C 1.528 176.424 174.900 -0.007 0.000 1.183 270 G CA 1.413 46.550 45.100 0.062 0.000 0.776 270 G HN 0.420 nan 8.290 nan 0.000 0.552 271 V N 1.667 121.472 119.914 -0.181 0.000 2.392 271 V HA -0.157 3.963 4.120 0.000 0.000 0.249 271 V C 3.321 179.218 176.094 -0.328 0.000 1.059 271 V CA 2.066 64.171 62.300 -0.325 0.000 1.051 271 V CB -0.923 30.542 31.823 -0.598 0.000 0.658 271 V HN 0.502 nan 8.190 nan 0.000 0.455 272 A N -0.590 121.911 122.820 -0.532 0.000 1.902 272 A HA -0.220 4.100 4.320 0.000 0.000 0.217 272 A C 2.107 179.415 177.584 -0.460 0.000 1.181 272 A CA 1.917 53.456 52.037 -0.830 0.000 0.623 272 A CB -0.687 17.558 19.000 -1.258 0.000 0.818 272 A HN 0.502 nan 8.150 nan 0.000 0.443 273 F N -0.945 118.882 119.950 -0.204 0.000 2.234 273 F HA -0.112 4.415 4.527 0.000 0.000 0.299 273 F C 2.051 177.793 175.800 -0.097 0.000 1.087 273 F CA 1.396 59.233 58.000 -0.271 0.000 1.340 273 F CB -0.486 38.210 39.000 -0.506 0.000 1.031 273 F HN 0.419 nan 8.300 nan 0.000 0.500 274 Y N 0.655 120.874 120.300 -0.135 0.000 2.070 274 Y HA -0.272 4.278 4.550 0.000 0.000 0.280 274 Y C 2.244 178.072 175.900 -0.120 0.000 1.148 274 Y CA 2.030 60.069 58.100 -0.101 0.000 1.125 274 Y CB -0.647 37.782 38.460 -0.051 0.000 0.975 274 Y HN -0.017 nan 8.280 nan 0.000 0.492 275 I N 0.130 120.602 120.570 -0.163 0.000 2.145 275 I HA -0.343 3.827 4.170 0.000 0.000 0.244 275 I C 2.428 178.386 176.117 -0.265 0.000 1.075 275 I CA 1.678 62.795 61.300 -0.305 0.000 1.332 275 I CB -1.917 35.848 38.000 -0.391 0.000 1.033 275 I HN 0.354 nan 8.210 nan 0.000 0.410 276 F N 2.352 122.045 119.950 -0.427 0.000 2.120 276 F HA -0.300 4.227 4.527 0.000 0.000 0.300 276 F C 2.763 178.322 175.800 -0.401 0.000 1.095 276 F CA 2.367 60.151 58.000 -0.360 0.000 1.249 276 F CB -0.807 37.957 39.000 -0.394 0.000 0.995 276 F HN 0.253 nan 8.300 nan 0.000 0.480 277 T N -3.278 110.877 114.554 -0.664 0.000 3.043 277 T HA -0.079 4.271 4.350 0.000 0.000 0.263 277 T C 0.745 175.049 174.700 -0.660 0.000 1.094 277 T CA 1.219 62.883 62.100 -0.727 0.000 1.127 277 T CB -0.645 67.830 68.868 -0.654 0.000 0.905 277 T HN 0.396 nan 8.240 nan 0.000 0.490 278 H N 1.464 120.188 119.070 -0.576 0.000 2.505 278 H HA 0.461 5.017 4.556 0.000 0.000 0.260 278 H C -0.161 175.050 175.328 -0.195 0.000 1.232 278 H CA -0.751 55.032 56.048 -0.441 0.000 0.991 278 H CB -0.249 29.072 29.762 -0.736 0.000 1.729 278 H HN 0.447 nan 8.280 nan 0.000 0.561 279 Q N -0.111 119.634 119.800 -0.092 0.000 2.428 279 Q HA 0.234 4.575 4.340 0.000 0.000 0.276 279 Q C 1.246 177.310 176.000 0.106 0.000 1.059 279 Q CA 0.993 56.806 55.803 0.018 0.000 0.923 279 Q CB 0.557 29.258 28.738 -0.062 0.000 1.283 279 Q HN 0.726 nan 8.270 nan 0.000 0.447 280 G N 0.723 109.624 108.800 0.169 0.000 2.196 280 G HA2 -0.364 3.596 3.960 0.000 0.000 0.268 280 G HA3 -0.364 3.596 3.960 0.000 0.000 0.268 280 G C 0.410 175.406 174.900 0.160 0.000 0.975 280 G CA 0.567 45.785 45.100 0.197 0.000 0.648 280 G HN 0.782 nan 8.290 nan 0.000 0.538 281 S N -0.812 115.029 115.700 0.236 0.000 2.549 281 S HA 0.481 4.952 4.470 0.000 0.000 0.260 281 S C 0.078 174.687 174.600 0.016 0.000 1.217 281 S CA 0.450 58.760 58.200 0.183 0.000 1.001 281 S CB 1.213 64.595 63.200 0.303 0.000 1.059 281 S HN 0.259 nan 8.310 nan 0.000 0.537 282 D N 0.707 121.138 120.400 0.051 0.000 2.479 282 D HA 0.462 5.102 4.640 0.000 0.000 0.247 282 D C -1.170 175.116 176.300 -0.023 0.000 1.119 282 D CA -0.639 53.314 54.000 -0.079 0.000 0.922 282 D CB -0.620 40.158 40.800 -0.038 0.000 1.014 282 D HN 0.432 nan 8.370 nan 0.000 0.510 283 F N 0.005 119.980 119.950 0.041 0.000 2.561 283 F HA 0.885 5.412 4.527 0.000 0.000 0.321 283 F C 0.563 176.444 175.800 0.135 0.000 1.065 283 F CA -1.332 56.641 58.000 -0.046 0.000 0.934 283 F CB 0.962 39.862 39.000 -0.168 0.000 1.215 283 F HN 0.072 nan 8.300 nan 0.000 0.471 284 G N 0.227 109.220 108.800 0.321 0.000 2.557 284 G HA2 0.537 4.498 3.960 0.000 0.000 0.302 284 G HA3 0.537 4.498 3.960 0.000 0.000 0.302 284 G C -2.129 173.012 174.900 0.403 0.000 1.311 284 G CA -1.786 43.497 45.100 0.305 0.000 1.030 284 G HN 0.478 nan 8.290 nan 0.000 0.509 285 P HA -0.067 nan 4.420 nan 0.000 0.217 285 P C 1.816 179.224 177.300 0.180 0.000 1.150 285 P CA 0.696 63.928 63.100 0.220 0.000 0.832 285 P CB 0.216 31.967 31.700 0.084 0.000 0.787 286 I N -0.901 119.752 120.570 0.138 0.000 2.361 286 I HA -0.197 3.973 4.170 0.000 0.000 0.251 286 I C 2.405 178.619 176.117 0.162 0.000 1.133 286 I CA 0.764 62.112 61.300 0.080 0.000 1.413 286 I CB -1.875 36.153 38.000 0.047 0.000 1.073 286 I HN -0.127 nan 8.210 nan 0.000 0.424 287 F N 1.804 121.818 119.950 0.106 0.000 2.048 287 F HA -0.344 4.184 4.527 0.000 0.000 0.296 287 F C 2.548 178.399 175.800 0.085 0.000 1.109 287 F CA 2.593 60.653 58.000 0.099 0.000 1.214 287 F CB -0.459 38.653 39.000 0.187 0.000 0.963 287 F HN 0.108 nan 8.300 nan 0.000 0.491 288 M N -0.697 118.892 119.600 -0.019 0.000 2.501 288 M HA 0.055 4.535 4.480 0.000 0.000 0.261 288 M C 1.829 178.186 176.300 0.095 0.000 1.129 288 M CA 1.371 56.627 55.300 -0.073 0.000 1.126 288 M CB -0.772 31.895 32.600 0.111 0.000 1.359 288 M HN 0.056 nan 8.290 nan 0.000 0.471 289 T N 1.217 115.839 114.554 0.114 0.000 2.759 289 T HA -0.108 4.242 4.350 0.000 0.000 0.269 289 T C 1.675 176.453 174.700 0.130 0.000 1.042 289 T CA 1.637 63.818 62.100 0.134 0.000 1.140 289 T CB -0.226 68.613 68.868 -0.050 0.000 0.864 289 T HN 0.261 nan 8.240 nan 0.000 0.455 290 I N 1.722 122.311 120.570 0.032 0.000 2.110 290 I HA -0.052 4.118 4.170 0.000 0.000 0.236 290 I C -0.455 175.716 176.117 0.089 0.000 1.068 290 I CA 0.887 62.195 61.300 0.013 0.000 1.333 290 I CB -2.651 35.315 38.000 -0.057 0.000 1.054 290 I HN 0.186 nan 8.210 nan 0.000 0.402 291 P HA -0.076 nan 4.420 nan 0.000 0.228 291 P C 1.193 178.616 177.300 0.204 0.000 1.151 291 P CA 1.575 64.758 63.100 0.138 0.000 0.770 291 P CB 0.213 31.941 31.700 0.046 0.000 0.786 292 A N -0.858 122.095 122.820 0.222 0.000 1.901 292 A HA 0.081 4.401 4.320 0.000 0.000 0.210 292 A C 1.851 179.430 177.584 -0.009 0.000 1.208 292 A CA 0.461 52.584 52.037 0.144 0.000 0.644 292 A CB -1.321 17.857 19.000 0.295 0.000 0.863 292 A HN 0.013 nan 8.150 nan 0.000 0.454 293 F N -1.138 118.807 119.950 -0.008 0.000 2.456 293 F HA 0.029 4.556 4.527 0.000 0.000 0.298 293 F C 1.797 177.640 175.800 0.072 0.000 1.104 293 F CA 0.825 58.835 58.000 0.016 0.000 1.435 293 F CB -0.251 38.739 39.000 -0.017 0.000 1.078 293 F HN 0.395 nan 8.300 nan 0.000 0.546 294 F N 0.757 120.717 119.950 0.017 0.000 2.206 294 F HA -0.010 4.517 4.527 0.001 0.000 0.298 294 F C 2.201 177.917 175.800 -0.140 0.000 1.090 294 F CA 1.158 59.130 58.000 -0.046 0.000 1.323 294 F CB -0.754 38.182 39.000 -0.106 0.000 1.028 294 F HN -0.118 nan 8.300 nan 0.000 0.492 295 A N 0.542 123.023 122.820 -0.565 0.000 2.067 295 A HA -0.152 4.168 4.320 0.000 0.000 0.219 295 A C 2.078 179.247 177.584 -0.692 0.000 1.158 295 A CA 1.251 52.688 52.037 -1.000 0.000 0.661 295 A CB -0.780 17.386 19.000 -1.390 0.000 0.801 295 A HN 0.494 nan 8.150 nan 0.000 0.452 296 K N 0.139 120.298 120.400 -0.401 0.000 2.574 296 K HA -0.067 4.253 4.320 0.000 0.000 0.193 296 K C 1.529 178.093 176.600 -0.061 0.000 1.035 296 K CA 1.267 57.428 56.287 -0.210 0.000 0.982 296 K CB -0.334 31.887 32.500 -0.465 0.000 0.795 296 K HN 0.723 nan 8.250 nan 0.000 0.491 297 T N -1.813 112.643 114.554 -0.162 0.000 3.118 297 T HA -0.066 4.284 4.350 0.000 0.000 0.260 297 T C 1.823 176.580 174.700 0.095 0.000 1.139 297 T CA 0.859 62.935 62.100 -0.039 0.000 1.085 297 T CB -0.172 68.647 68.868 -0.082 0.000 0.934 297 T HN 0.153 nan 8.240 nan 0.000 0.518 298 S N 1.363 117.100 115.700 0.062 0.000 2.500 298 S HA 0.159 4.630 4.470 0.000 0.000 0.239 298 S C 2.073 176.658 174.600 -0.024 0.000 0.989 298 S CA 0.421 58.735 58.200 0.191 0.000 0.951 298 S CB -0.586 62.758 63.200 0.241 0.000 0.759 298 S HN 0.702 nan 8.310 nan 0.000 0.523 299 A N 0.333 123.165 122.820 0.019 0.000 2.251 299 A HA 0.537 4.857 4.320 0.000 0.000 0.209 299 A C 1.808 179.331 177.584 -0.101 0.000 1.187 299 A CA 0.605 52.591 52.037 -0.086 0.000 0.823 299 A CB -0.135 18.756 19.000 -0.181 0.000 0.846 299 A HN 0.956 nan 8.150 nan 0.000 0.486 300 V N -1.991 117.885 119.914 -0.063 0.000 3.264 300 V HA 0.060 4.181 4.120 0.000 0.000 0.262 300 V C 1.547 177.636 176.094 -0.009 0.000 1.616 300 V CA 0.890 63.167 62.300 -0.037 0.000 1.033 300 V CB -0.787 31.043 31.823 0.011 0.000 0.865 300 V HN 0.609 nan 8.190 nan 0.000 0.420 301 Y N 1.220 121.518 120.300 -0.003 0.000 2.421 301 Y HA 0.086 4.637 4.550 0.001 0.000 0.292 301 Y C 1.794 177.709 175.900 0.025 0.000 1.136 301 Y CA 2.015 60.120 58.100 0.009 0.000 1.255 301 Y CB -1.174 37.279 38.460 -0.012 0.000 0.991 301 Y HN 0.385 nan 8.280 nan 0.000 0.552 302 N N 1.370 119.759 118.700 -0.519 0.000 2.080 302 N HA -0.046 4.694 4.740 0.000 0.000 0.189 302 N C -0.928 174.536 175.510 -0.076 0.000 1.036 302 N CA 1.871 54.722 53.050 -0.332 0.000 0.846 302 N CB -1.159 37.057 38.487 -0.451 0.000 1.015 302 N HN 0.244 nan 8.380 nan 0.000 0.423 303 P HA -0.102 nan 4.420 nan 0.000 0.219 303 P C 1.090 178.488 177.300 0.164 0.000 1.146 303 P CA 0.772 63.914 63.100 0.071 0.000 0.808 303 P CB 0.147 31.885 31.700 0.064 0.000 0.779 304 V N -0.496 119.496 119.914 0.130 0.000 2.358 304 V HA -0.226 3.894 4.120 0.000 0.000 0.246 304 V C 2.316 178.504 176.094 0.157 0.000 1.047 304 V CA 1.517 63.901 62.300 0.140 0.000 1.035 304 V CB -1.073 30.828 31.823 0.130 0.000 0.658 304 V HN 0.076 nan 8.190 nan 0.000 0.452 305 I N -0.853 119.820 120.570 0.172 0.000 2.099 305 I HA -0.315 3.855 4.170 0.000 0.000 0.239 305 I C 2.502 178.738 176.117 0.198 0.000 1.066 305 I CA 2.289 63.690 61.300 0.168 0.000 1.324 305 I CB -0.691 37.411 38.000 0.170 0.000 1.037 305 I HN 0.297 nan 8.210 nan 0.000 0.401 306 Y N 1.792 122.106 120.300 0.023 0.000 2.069 306 Y HA -0.289 4.261 4.550 0.000 0.000 0.278 306 Y C 2.427 178.396 175.900 0.115 0.000 1.175 306 Y CA 1.592 59.685 58.100 -0.011 0.000 1.134 306 Y CB -0.595 37.759 38.460 -0.177 0.000 0.965 306 Y HN 0.084 nan 8.280 nan 0.000 0.498 307 I N -0.702 120.004 120.570 0.227 0.000 2.394 307 I HA -0.322 3.848 4.170 0.000 0.000 0.251 307 I C 2.247 178.410 176.117 0.077 0.000 1.136 307 I CA 1.202 62.595 61.300 0.154 0.000 1.425 307 I CB -0.316 37.767 38.000 0.138 0.000 1.079 307 I HN 0.256 nan 8.210 nan 0.000 0.425 308 M N -0.854 118.801 119.600 0.093 0.000 2.514 308 M HA 0.045 4.526 4.480 0.000 0.000 0.258 308 M C 1.658 177.996 176.300 0.062 0.000 1.119 308 M CA 1.140 56.480 55.300 0.065 0.000 1.111 308 M CB 0.164 32.806 32.600 0.070 0.000 1.390 308 M HN 0.254 nan 8.290 nan 0.000 0.475 309 M N -1.460 118.190 119.600 0.084 0.000 2.306 309 M HA 0.158 4.638 4.480 0.000 0.000 0.292 309 M C 0.144 176.489 176.300 0.075 0.000 1.018 309 M CA 0.138 55.485 55.300 0.078 0.000 1.007 309 M CB 0.667 33.323 32.600 0.094 0.000 1.510 309 M HN 0.106 nan 8.290 nan 0.000 0.537 310 N N 1.331 120.066 118.700 0.059 0.000 2.626 310 N HA 0.193 4.933 4.740 0.000 0.000 0.249 310 N C 0.327 175.831 175.510 -0.011 0.000 1.021 310 N CA -0.051 53.020 53.050 0.035 0.000 0.886 310 N CB 1.038 39.540 38.487 0.025 0.000 1.149 310 N HN 0.106 nan 8.380 nan 0.000 0.517 311 K N 1.219 121.616 120.400 -0.005 0.000 2.152 311 K HA -0.230 4.090 4.320 0.000 0.000 0.206 311 K C 1.762 178.331 176.600 -0.052 0.000 1.048 311 K CA 1.198 57.467 56.287 -0.029 0.000 0.933 311 K CB 0.153 32.643 32.500 -0.016 0.000 0.721 311 K HN 0.620 nan 8.250 nan 0.000 0.447 312 Q N 0.021 119.805 119.800 -0.026 0.000 2.045 312 Q HA -0.237 4.103 4.340 0.000 0.000 0.206 312 Q C 1.954 177.912 176.000 -0.071 0.000 0.991 312 Q CA 1.845 57.633 55.803 -0.025 0.000 0.851 312 Q CB -0.145 28.609 28.738 0.026 0.000 0.911 312 Q HN 0.273 nan 8.270 nan 0.000 0.418 313 F N 0.733 120.505 119.950 -0.296 0.000 2.118 313 F HA 0.001 4.528 4.527 0.000 0.000 0.293 313 F C 2.469 178.066 175.800 -0.340 0.000 1.102 313 F CA 1.514 59.256 58.000 -0.430 0.000 1.247 313 F CB -0.380 38.058 39.000 -0.936 0.000 1.017 313 F HN -0.028 nan 8.300 nan 0.000 0.475 314 R N 0.440 120.767 120.500 -0.289 0.000 2.226 314 R HA -0.237 4.103 4.340 0.000 0.000 0.246 314 R C 1.880 177.998 176.300 -0.303 0.000 1.161 314 R CA 1.962 57.894 56.100 -0.281 0.000 0.997 314 R CB -0.619 29.607 30.300 -0.122 0.000 0.870 314 R HN 0.511 nan 8.270 nan 0.000 0.465 315 N N -1.210 117.317 118.700 -0.288 0.000 2.319 315 N HA -0.082 4.659 4.740 0.000 0.000 0.189 315 N C 1.499 176.798 175.510 -0.353 0.000 1.042 315 N CA 0.900 53.803 53.050 -0.246 0.000 0.879 315 N CB -0.005 38.383 38.487 -0.166 0.000 1.052 315 N HN 0.198 nan 8.380 nan 0.000 0.446 316 C N 1.243 120.246 119.300 -0.495 0.000 2.403 316 C HA -0.122 4.338 4.460 0.000 0.000 0.282 316 C C 2.695 177.230 174.990 -0.759 0.000 1.297 316 C CA 0.686 59.149 59.018 -0.924 0.000 1.785 316 C CB -1.161 25.934 27.740 -1.076 0.000 1.963 316 C HN 0.566 nan 8.230 nan 0.000 0.507 317 M N 0.336 119.528 119.600 -0.680 0.000 2.081 317 M HA -0.092 4.389 4.480 0.000 0.000 0.261 317 M C 2.334 178.440 176.300 -0.324 0.000 1.075 317 M CA 1.871 56.825 55.300 -0.576 0.000 1.133 317 M CB -0.511 31.607 32.600 -0.804 0.000 1.330 317 M HN 0.198 nan 8.290 nan 0.000 0.414 318 V N 0.522 120.266 119.914 -0.283 0.000 2.392 318 V HA -0.246 3.875 4.120 0.000 0.000 0.249 318 V C 2.007 178.027 176.094 -0.124 0.000 1.059 318 V CA 2.738 64.934 62.300 -0.172 0.000 1.051 318 V CB -0.741 30.996 31.823 -0.143 0.000 0.658 318 V HN 0.709 nan 8.190 nan 0.000 0.455 319 T N -0.328 114.145 114.554 -0.135 0.000 2.746 319 T HA -0.167 4.183 4.350 0.000 0.000 0.267 319 T C 1.802 176.518 174.700 0.027 0.000 1.039 319 T CA 2.194 64.273 62.100 -0.036 0.000 1.142 319 T CB -0.441 68.425 68.868 -0.004 0.000 0.866 319 T HN 0.618 nan 8.240 nan 0.000 0.444 320 T N 1.853 116.411 114.554 0.006 0.000 2.951 320 T HA 0.162 4.513 4.350 0.000 0.000 0.268 320 T C 1.876 176.562 174.700 -0.023 0.000 1.073 320 T CA 0.583 62.720 62.100 0.061 0.000 1.134 320 T CB -0.198 68.728 68.868 0.096 0.000 0.884 320 T HN 0.238 nan 8.240 nan 0.000 0.479 321 L N 0.036 121.215 121.223 -0.073 0.000 2.162 321 L HA 0.030 4.370 4.340 0.000 0.000 0.205 321 L C 2.195 179.033 176.870 -0.054 0.000 1.086 321 L CA 0.702 55.492 54.840 -0.083 0.000 0.778 321 L CB -0.215 41.784 42.059 -0.100 0.000 0.928 321 L HN 0.300 nan 8.230 nan 0.000 0.446 322 C N -1.504 117.772 119.300 -0.041 0.000 2.576 322 C HA 0.069 4.530 4.460 0.000 0.000 0.267 322 C C 1.784 176.765 174.990 -0.014 0.000 1.364 322 C CA -0.295 58.706 59.018 -0.028 0.000 1.723 322 C CB -1.327 26.397 27.740 -0.027 0.000 1.778 322 C HN 0.833 nan 8.230 nan 0.000 0.572 323 C N -0.520 118.777 119.300 -0.006 0.000 4.784 323 C HA -0.133 4.327 4.460 0.000 0.000 0.261 323 C C 1.726 176.724 174.990 0.013 0.000 1.492 323 C CA 1.099 60.123 59.018 0.010 0.000 1.622 323 C CB -2.292 25.450 27.740 0.003 0.000 1.855 323 C HN 1.090 nan 8.230 nan 0.000 0.662 324 G N -0.943 107.862 108.800 0.008 0.000 2.273 324 G HA2 -0.140 3.820 3.960 0.000 0.000 0.162 324 G HA3 -0.140 3.820 3.960 0.000 0.000 0.162 324 G C 0.255 175.153 174.900 -0.002 0.000 1.006 324 G CA 0.218 45.323 45.100 0.008 0.000 0.704 324 G HN 0.541 nan 8.290 nan 0.000 0.487 325 K N 1.163 121.559 120.400 -0.007 0.000 2.632 325 K HA 0.051 4.371 4.320 0.000 0.000 0.196 325 K C 1.155 177.746 176.600 -0.014 0.000 1.023 325 K CA 0.454 56.735 56.287 -0.010 0.000 1.098 325 K CB -0.325 32.168 32.500 -0.011 0.000 0.862 325 K HN 0.763 nan 8.250 nan 0.000 0.504 326 N N 0.000 118.690 118.700 -0.016 0.000 1.763 326 N HA 0.000 4.740 4.740 0.000 0.000 0.220 326 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 326 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 326 N HN 0.000 nan 8.380 nan 0.000 0.667