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 1p9u_1_D DATA FIRST_RESID 1 DATA SEQUENCE SGLRKMAQPS GLVEPCIVRV SYGNNVLNGL WLGDEVICPR HVIASDTTRV DATA SEQUENCE INYENEMSSV RLHNFSVSKN NVFLGVVSAR YKGVNLVLKV NQVNPNTPEH DATA SEQUENCE KFKSIKAGES FNILACYEGC PGSVYGVNMR SQGTIKGSFI AGTCGSVGYV DATA SEQUENCE LENGILYFVY MHHLELGNGS HVGSNFEGEM YGGYEDQPSM QLEGTNVMSS DATA SEQUENCE DNVVAFLYAA LINGERWFVT NTSMSLESYN TWAKTNSFTE LSSTDAFSML DATA SEQUENCE AAKTGQSVEK LLDSIVRLNK GFGGRTILSY GSLCDEFTPT EVIRQMYGVN DATA SEQUENCE L 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.595 174.600 -0.008 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.208 63.200 0.012 0.000 0.593 2 G N 0.084 108.889 108.800 0.008 0.000 2.961 2 G HA2 0.453 4.413 3.960 0.000 0.000 0.150 2 G HA3 0.453 4.413 3.960 0.000 0.000 0.150 2 G C -0.748 174.140 174.900 -0.020 0.000 1.864 2 G CA 0.307 45.409 45.100 0.003 0.000 0.992 2 G HN 0.545 nan 8.290 nan 0.000 0.458 3 L N -0.159 121.059 121.223 -0.008 0.000 2.333 3 L HA 0.708 5.048 4.340 0.000 0.000 0.280 3 L C -0.113 176.782 176.870 0.041 0.000 1.004 3 L CA -0.753 54.024 54.840 -0.106 0.000 0.820 3 L CB 1.727 43.586 42.059 -0.333 0.000 1.247 3 L HN 0.544 nan 8.230 nan 0.000 0.416 4 R N 3.418 123.997 120.500 0.131 0.000 2.686 4 R HA 0.484 4.824 4.340 0.000 0.000 0.283 4 R C -0.961 175.608 176.300 0.447 0.000 0.978 4 R CA -0.889 55.387 56.100 0.293 0.000 0.897 4 R CB 1.370 31.771 30.300 0.168 0.000 1.192 4 R HN 0.368 nan 8.270 nan 0.000 0.457 5 K N 4.070 124.718 120.400 0.413 0.000 2.368 5 K HA 0.179 4.499 4.320 0.000 0.000 0.282 5 K C -0.351 176.321 176.600 0.120 0.000 1.035 5 K CA 0.432 56.827 56.287 0.179 0.000 0.973 5 K CB 0.750 33.228 32.500 -0.035 0.000 0.957 5 K HN 0.633 nan 8.250 nan 0.000 0.474 6 M N 1.141 120.794 119.600 0.089 0.000 2.761 6 M HA 0.572 5.052 4.480 0.000 0.000 0.305 6 M C -0.523 175.787 176.300 0.015 0.000 1.235 6 M CA -1.044 54.295 55.300 0.065 0.000 0.850 6 M CB 2.259 34.908 32.600 0.082 0.000 1.744 6 M HN 0.557 nan 8.290 nan 0.000 0.480 7 A N 0.695 123.529 122.820 0.023 0.000 2.454 7 A HA 0.659 4.979 4.320 0.000 0.000 0.302 7 A C -1.322 176.285 177.584 0.039 0.000 1.079 7 A CA -0.741 51.292 52.037 -0.006 0.000 0.731 7 A CB 1.464 20.465 19.000 0.000 0.000 1.299 7 A HN 0.789 nan 8.150 nan 0.000 0.413 8 Q N 0.980 120.807 119.800 0.044 0.000 2.299 8 Q HA 0.343 4.683 4.340 0.000 0.000 0.246 8 Q C -2.246 173.869 176.000 0.192 0.000 0.935 8 Q CA -1.570 54.300 55.803 0.112 0.000 0.887 8 Q CB 0.254 29.070 28.738 0.131 0.000 1.223 8 Q HN 0.439 nan 8.270 nan 0.000 0.439 9 P HA -0.132 nan 4.420 nan 0.000 0.264 9 P C -0.087 177.289 177.300 0.126 0.000 1.173 9 P CA 0.602 63.768 63.100 0.111 0.000 0.761 9 P CB 0.528 32.265 31.700 0.062 0.000 0.794 10 S N 0.600 116.342 115.700 0.071 0.000 2.540 10 S HA 0.095 4.565 4.470 0.000 0.000 0.218 10 S C 2.049 176.584 174.600 -0.108 0.000 0.977 10 S CA 0.295 58.469 58.200 -0.044 0.000 0.918 10 S CB -0.616 62.616 63.200 0.053 0.000 0.806 10 S HN 0.503 nan 8.310 nan 0.000 0.496 11 G N 2.750 111.518 108.800 -0.054 0.000 2.507 11 G HA2 -0.183 3.777 3.960 0.000 0.000 0.221 11 G HA3 -0.183 3.777 3.960 0.000 0.000 0.221 11 G C 1.216 176.067 174.900 -0.081 0.000 1.119 11 G CA 1.080 46.149 45.100 -0.052 0.000 0.751 11 G HN 0.551 nan 8.290 nan 0.000 0.574 12 L N -0.032 121.116 121.223 -0.125 0.000 2.395 12 L HA 0.050 4.390 4.340 0.000 0.000 0.218 12 L C 2.478 179.269 176.870 -0.132 0.000 1.130 12 L CA 0.028 54.789 54.840 -0.132 0.000 0.826 12 L CB 0.169 42.132 42.059 -0.160 0.000 0.941 12 L HN 0.141 nan 8.230 nan 0.000 0.451 13 V N -1.489 118.318 119.914 -0.178 0.000 3.085 13 V HA -0.043 4.077 4.120 0.000 0.000 0.245 13 V C 2.061 178.136 176.094 -0.031 0.000 1.114 13 V CA 0.543 62.786 62.300 -0.094 0.000 1.108 13 V CB 0.001 31.687 31.823 -0.228 0.000 0.798 13 V HN 0.305 nan 8.190 nan 0.000 0.471 14 E N 1.412 121.588 120.200 -0.040 0.000 2.086 14 E HA -0.209 4.141 4.350 0.000 0.000 0.200 14 E C -0.545 176.065 176.600 0.017 0.000 1.012 14 E CA 1.987 58.390 56.400 0.004 0.000 0.812 14 E CB -1.025 28.678 29.700 0.004 0.000 0.743 14 E HN 0.551 nan 8.360 nan 0.000 0.453 15 P HA -0.049 nan 4.420 nan 0.000 0.234 15 P C 0.374 177.677 177.300 0.004 0.000 1.167 15 P CA 0.919 64.016 63.100 -0.005 0.000 0.763 15 P CB 0.068 31.740 31.700 -0.046 0.000 0.835 16 C N -0.738 118.565 119.300 0.006 0.000 2.926 16 C HA 0.252 4.712 4.460 0.000 0.000 0.272 16 C C 1.110 176.166 174.990 0.109 0.000 1.249 16 C CA -0.446 58.584 59.018 0.020 0.000 1.691 16 C CB -0.737 26.961 27.740 -0.070 0.000 1.983 16 C HN 0.085 nan 8.230 nan 0.000 0.615 17 I N 3.068 123.698 120.570 0.100 0.000 2.416 17 I HA 0.336 4.506 4.170 0.000 0.000 0.288 17 I C 0.234 176.418 176.117 0.112 0.000 1.051 17 I CA 0.254 61.615 61.300 0.102 0.000 1.375 17 I CB 0.238 38.293 38.000 0.091 0.000 1.407 17 I HN 0.054 nan 8.210 nan 0.000 0.516 18 V N 4.378 124.343 119.914 0.085 0.000 3.001 18 V HA 0.626 4.746 4.120 0.000 0.000 0.314 18 V C -0.101 175.991 176.094 -0.004 0.000 1.099 18 V CA -1.279 61.038 62.300 0.027 0.000 0.989 18 V CB 2.155 33.957 31.823 -0.035 0.000 1.040 18 V HN 0.793 nan 8.190 nan 0.000 0.434 19 R N 1.699 122.179 120.500 -0.033 0.000 2.234 19 R HA 0.682 5.022 4.340 0.000 0.000 0.324 19 R C -1.463 174.832 176.300 -0.009 0.000 1.054 19 R CA -0.266 55.822 56.100 -0.020 0.000 0.912 19 R CB 1.238 31.520 30.300 -0.030 0.000 1.030 19 R HN 0.741 nan 8.270 nan 0.000 0.455 20 V N 3.705 123.629 119.914 0.018 0.000 2.409 20 V HA 0.350 4.470 4.120 0.000 0.000 0.291 20 V C -0.408 175.751 176.094 0.109 0.000 1.020 20 V CA -0.505 61.834 62.300 0.066 0.000 0.848 20 V CB 1.593 33.445 31.823 0.048 0.000 0.990 20 V HN 0.825 nan 8.190 nan 0.000 0.430 21 S N 4.135 119.936 115.700 0.169 0.000 2.542 21 S HA 0.805 5.275 4.470 0.000 0.000 0.293 21 S C -1.740 172.986 174.600 0.210 0.000 1.089 21 S CA -0.445 57.848 58.200 0.154 0.000 0.961 21 S CB 1.467 64.732 63.200 0.109 0.000 1.062 21 S HN 0.674 nan 8.310 nan 0.000 0.483 22 Y N 3.313 123.598 120.300 -0.026 0.000 2.298 22 Y HA 0.493 5.043 4.550 -0.000 0.000 0.322 22 Y C 0.486 176.321 175.900 -0.109 0.000 1.138 22 Y CA 0.496 58.501 58.100 -0.159 0.000 1.127 22 Y CB 0.777 39.055 38.460 -0.302 0.000 1.178 22 Y HN 1.139 nan 8.280 nan 0.000 0.428 23 G N 4.619 113.172 108.800 -0.411 0.000 2.596 23 G HA2 -0.410 3.550 3.960 0.000 0.000 0.304 23 G HA3 -0.410 3.550 3.960 0.000 0.000 0.304 23 G C 0.723 175.569 174.900 -0.089 0.000 1.189 23 G CA 0.727 45.670 45.100 -0.262 0.000 0.986 23 G HN 0.654 nan 8.290 nan 0.000 0.548 24 N N 2.179 120.860 118.700 -0.032 0.000 2.412 24 N HA 0.023 4.763 4.740 0.000 0.000 0.184 24 N C 0.265 175.794 175.510 0.032 0.000 1.101 24 N CA 0.343 53.394 53.050 0.002 0.000 0.881 24 N CB -0.131 38.360 38.487 0.007 0.000 0.969 24 N HN 0.441 nan 8.380 nan 0.000 0.459 25 N N 0.972 119.709 118.700 0.061 0.000 2.472 25 N HA 0.217 4.957 4.740 0.000 0.000 0.277 25 N C -0.594 174.957 175.510 0.068 0.000 1.081 25 N CA -0.024 53.077 53.050 0.084 0.000 0.973 25 N CB 2.093 40.659 38.487 0.131 0.000 1.105 25 N HN -0.223 nan 8.380 nan 0.000 0.470 26 V N 3.385 123.322 119.914 0.038 0.000 2.524 26 V HA 0.488 4.608 4.120 0.000 0.000 0.297 26 V C -0.337 175.738 176.094 -0.031 0.000 1.035 26 V CA -0.845 61.459 62.300 0.007 0.000 0.867 26 V CB 1.065 32.875 31.823 -0.021 0.000 1.004 26 V HN 0.502 nan 8.190 nan 0.000 0.426 27 L N 2.226 123.436 121.223 -0.022 0.000 2.332 27 L HA 0.789 5.129 4.340 0.000 0.000 0.242 27 L C -0.494 176.359 176.870 -0.029 0.000 1.127 27 L CA -0.868 53.948 54.840 -0.041 0.000 0.948 27 L CB 1.258 43.288 42.059 -0.048 0.000 1.553 27 L HN 0.309 nan 8.230 nan 0.000 0.419 28 N N -0.395 118.295 118.700 -0.016 0.000 2.508 28 N HA 0.702 5.442 4.740 0.000 0.000 0.285 28 N C -0.561 174.947 175.510 -0.004 0.000 1.144 28 N CA 0.067 53.124 53.050 0.011 0.000 0.978 28 N CB 1.836 40.358 38.487 0.059 0.000 1.180 28 N HN 1.000 nan 8.380 nan 0.000 0.484 29 G N -0.034 108.774 108.800 0.014 0.000 2.574 29 G HA2 0.535 4.495 3.960 0.000 0.000 0.299 29 G HA3 0.535 4.495 3.960 0.000 0.000 0.299 29 G C -1.560 173.369 174.900 0.049 0.000 1.298 29 G CA -0.392 44.713 45.100 0.009 0.000 0.952 29 G HN 0.363 nan 8.290 nan 0.000 0.477 30 L N 1.025 122.281 121.223 0.055 0.000 2.298 30 L HA 0.692 5.032 4.340 0.000 0.000 0.284 30 L C -1.410 175.513 176.870 0.087 0.000 1.013 30 L CA -1.133 53.727 54.840 0.034 0.000 0.824 30 L CB 1.178 43.223 42.059 -0.023 0.000 1.221 30 L HN 0.563 nan 8.230 nan 0.000 0.418 31 W N 8.002 129.232 121.300 -0.117 0.000 2.283 31 W HA 0.602 5.262 4.660 0.000 0.000 0.317 31 W C -1.835 174.613 176.519 -0.119 0.000 1.042 31 W CA -1.374 55.913 57.345 -0.096 0.000 1.348 31 W CB 0.673 30.095 29.460 -0.064 0.000 1.216 31 W HN 0.375 nan 8.180 nan 0.000 0.404 32 L N 8.307 129.535 121.223 0.008 0.000 2.372 32 L HA 0.648 4.988 4.340 0.000 0.000 0.273 32 L C 0.954 177.797 176.870 -0.045 0.000 0.989 32 L CA -0.245 54.504 54.840 -0.153 0.000 0.841 32 L CB 1.213 43.169 42.059 -0.173 0.000 1.225 32 L HN 0.782 nan 8.230 nan 0.000 0.414 33 G N 3.077 111.777 108.800 -0.165 0.000 2.531 33 G HA2 -0.335 3.625 3.960 0.000 0.000 0.274 33 G HA3 -0.335 3.625 3.960 0.000 0.000 0.274 33 G C 0.310 175.275 174.900 0.109 0.000 1.159 33 G CA 0.448 45.524 45.100 -0.041 0.000 0.969 33 G HN 0.855 nan 8.290 nan 0.000 0.554 34 D N 1.549 122.054 120.400 0.176 0.000 2.363 34 D HA 0.220 4.860 4.640 0.000 0.000 0.214 34 D C 0.579 177.004 176.300 0.208 0.000 1.093 34 D CA 0.616 54.767 54.000 0.251 0.000 0.837 34 D CB 0.125 41.007 40.800 0.137 0.000 0.948 34 D HN 0.702 nan 8.370 nan 0.000 0.507 35 E N -0.226 120.101 120.200 0.212 0.000 2.212 35 E HA 0.562 4.912 4.350 0.000 0.000 0.270 35 E C -0.991 175.718 176.600 0.182 0.000 0.956 35 E CA -1.079 55.398 56.400 0.129 0.000 0.825 35 E CB 2.970 32.718 29.700 0.079 0.000 1.167 35 E HN -0.147 nan 8.360 nan 0.000 0.400 36 V N 3.829 123.771 119.914 0.046 0.000 2.525 36 V HA 0.307 4.427 4.120 0.000 0.000 0.299 36 V C -0.693 175.389 176.094 -0.021 0.000 1.034 36 V CA -0.771 61.539 62.300 0.018 0.000 0.863 36 V CB 1.451 33.205 31.823 -0.114 0.000 0.999 36 V HN 0.537 nan 8.190 nan 0.000 0.423 37 I N 4.667 125.248 120.570 0.019 0.000 2.412 37 I HA 0.746 4.916 4.170 0.000 0.000 0.296 37 I C 0.112 176.220 176.117 -0.016 0.000 0.987 37 I CA -0.248 61.062 61.300 0.015 0.000 1.180 37 I CB 1.426 39.497 38.000 0.118 0.000 1.340 37 I HN 0.915 nan 8.210 nan 0.000 0.455 38 C N 4.629 123.884 119.300 -0.075 0.000 3.311 38 C HA 0.664 5.124 4.460 0.000 0.000 0.325 38 C C -3.103 171.747 174.990 -0.233 0.000 1.352 38 C CA -1.940 56.994 59.018 -0.139 0.000 1.308 38 C CB 1.754 29.428 27.740 -0.110 0.000 1.619 38 C HN 0.482 nan 8.230 nan 0.000 0.469 39 P HA 0.252 nan 4.420 nan 0.000 0.268 39 P C 0.652 177.743 177.300 -0.349 0.000 1.204 39 P CA 0.033 62.769 63.100 -0.606 0.000 0.768 39 P CB 0.453 31.516 31.700 -1.062 0.000 0.842 40 R N 4.042 124.445 120.500 -0.160 0.000 2.237 40 R HA -0.145 4.195 4.340 0.000 0.000 0.219 40 R C 1.569 177.914 176.300 0.075 0.000 1.080 40 R CA 1.168 57.219 56.100 -0.081 0.000 0.995 40 R CB -0.932 29.174 30.300 -0.324 0.000 0.875 40 R HN 0.614 nan 8.270 nan 0.000 0.462 41 H N -0.057 119.093 119.070 0.134 0.000 2.567 41 H HA 0.024 4.580 4.556 -0.000 0.000 0.276 41 H C 1.567 176.970 175.328 0.126 0.000 1.016 41 H CA 0.755 56.945 56.048 0.236 0.000 1.186 41 H CB 0.039 29.919 29.762 0.196 0.000 1.351 41 H HN 0.179 nan 8.280 nan 0.000 0.605 42 V N 0.971 120.852 119.914 -0.054 0.000 2.913 42 V HA -0.138 3.982 4.120 0.000 0.000 0.260 42 V C 2.068 178.201 176.094 0.066 0.000 1.098 42 V CA 0.689 63.001 62.300 0.019 0.000 1.121 42 V CB -0.672 31.143 31.823 -0.013 0.000 0.714 42 V HN 0.410 nan 8.190 nan 0.000 0.487 43 I N 0.621 121.204 120.570 0.022 0.000 2.716 43 I HA 0.229 4.399 4.170 0.000 0.000 0.259 43 I C 1.488 177.626 176.117 0.035 0.000 1.172 43 I CA 1.024 62.228 61.300 -0.160 0.000 1.478 43 I CB -0.855 37.108 38.000 -0.062 0.000 1.104 43 I HN 0.368 nan 8.210 nan 0.000 0.439 44 A N 0.336 123.219 122.820 0.105 0.000 2.540 44 A HA 0.134 4.454 4.320 0.000 0.000 0.239 44 A C 1.500 179.125 177.584 0.068 0.000 1.061 44 A CA 0.572 52.637 52.037 0.046 0.000 0.758 44 A CB 0.243 19.247 19.000 0.008 0.000 0.991 44 A HN 0.411 nan 8.150 nan 0.000 0.502 45 S N 0.498 116.219 115.700 0.035 0.000 2.362 45 S HA -0.041 4.429 4.470 0.000 0.000 0.221 45 S C 0.568 175.179 174.600 0.018 0.000 1.032 45 S CA 1.448 59.669 58.200 0.037 0.000 0.973 45 S CB -0.039 63.173 63.200 0.019 0.000 0.849 45 S HN 0.867 nan 8.310 nan 0.000 0.465 46 D N 0.972 121.369 120.400 -0.005 0.000 2.389 46 D HA 0.248 4.888 4.640 0.000 0.000 0.256 46 D C 0.575 176.861 176.300 -0.024 0.000 1.239 46 D CA -0.267 53.727 54.000 -0.010 0.000 0.925 46 D CB 1.029 41.819 40.800 -0.016 0.000 1.145 46 D HN 0.127 nan 8.370 nan 0.000 0.542 47 T N -0.649 113.898 114.554 -0.012 0.000 3.163 47 T HA -0.086 4.264 4.350 0.000 0.000 0.260 47 T C 1.500 176.178 174.700 -0.037 0.000 1.156 47 T CA 1.066 63.147 62.100 -0.032 0.000 1.072 47 T CB -0.325 68.527 68.868 -0.026 0.000 0.937 47 T HN 0.348 nan 8.240 nan 0.000 0.528 48 T N -1.364 113.175 114.554 -0.025 0.000 3.065 48 T HA 0.290 4.640 4.350 0.000 0.000 0.252 48 T C 0.910 175.595 174.700 -0.025 0.000 1.099 48 T CA -0.458 61.629 62.100 -0.020 0.000 1.063 48 T CB 0.150 69.012 68.868 -0.010 0.000 0.948 48 T HN 0.362 nan 8.240 nan 0.000 0.506 49 R N 0.139 120.619 120.500 -0.033 0.000 2.939 49 R HA 0.659 4.999 4.340 0.000 0.000 0.254 49 R C -0.830 175.438 176.300 -0.053 0.000 1.123 49 R CA -1.071 55.008 56.100 -0.036 0.000 1.020 49 R CB 1.520 31.801 30.300 -0.031 0.000 1.206 49 R HN -0.005 nan 8.270 nan 0.000 0.491 50 V N 2.846 122.730 119.914 -0.050 0.000 2.694 50 V HA -0.035 4.085 4.120 0.000 0.000 0.306 50 V C 0.389 176.417 176.094 -0.109 0.000 1.054 50 V CA 0.699 62.960 62.300 -0.066 0.000 1.161 50 V CB 0.138 31.933 31.823 -0.046 0.000 0.916 50 V HN 0.395 nan 8.190 nan 0.000 0.490 51 I N 4.594 125.057 120.570 -0.179 0.000 2.377 51 I HA 0.316 4.486 4.170 0.000 0.000 0.293 51 I C 0.229 176.135 176.117 -0.351 0.000 0.987 51 I CA -0.497 60.605 61.300 -0.330 0.000 1.185 51 I CB 1.327 38.958 38.000 -0.615 0.000 1.341 51 I HN 0.572 nan 8.210 nan 0.000 0.455 52 N N 5.731 124.280 118.700 -0.252 0.000 2.589 52 N HA 0.148 4.888 4.740 0.000 0.000 0.232 52 N C 0.509 175.950 175.510 -0.115 0.000 1.015 52 N CA -0.153 52.821 53.050 -0.128 0.000 0.931 52 N CB 0.459 38.916 38.487 -0.050 0.000 1.150 52 N HN 0.376 nan 8.380 nan 0.000 0.512 53 Y N 1.931 122.256 120.300 0.041 0.000 2.242 53 Y HA -0.171 4.379 4.550 -0.000 0.000 0.291 53 Y C 1.693 177.717 175.900 0.206 0.000 1.137 53 Y CA 1.098 59.258 58.100 0.100 0.000 1.181 53 Y CB 0.429 38.866 38.460 -0.038 0.000 0.989 53 Y HN 0.505 nan 8.280 nan 0.000 0.527 54 E N 0.202 120.568 120.200 0.278 0.000 2.051 54 E HA -0.189 4.161 4.350 0.000 0.000 0.192 54 E C 1.612 178.286 176.600 0.123 0.000 0.991 54 E CA 1.630 58.150 56.400 0.199 0.000 0.799 54 E CB -0.398 29.379 29.700 0.127 0.000 0.748 54 E HN 0.543 nan 8.360 nan 0.000 0.449 55 N N 0.101 118.851 118.700 0.084 0.000 2.244 55 N HA -0.157 4.583 4.740 0.000 0.000 0.183 55 N C 1.594 177.136 175.510 0.053 0.000 1.016 55 N CA 0.646 53.725 53.050 0.049 0.000 0.866 55 N CB -0.005 38.496 38.487 0.024 0.000 0.980 55 N HN 0.035 nan 8.380 nan 0.000 0.430 56 E N 0.941 121.187 120.200 0.077 0.000 2.072 56 E HA -0.105 4.245 4.350 0.000 0.000 0.191 56 E C 1.812 178.459 176.600 0.079 0.000 0.985 56 E CA 0.812 57.260 56.400 0.079 0.000 0.801 56 E CB -0.007 29.747 29.700 0.091 0.000 0.750 56 E HN 0.189 nan 8.360 nan 0.000 0.452 57 M N -0.284 119.377 119.600 0.101 0.000 2.099 57 M HA -0.047 4.433 4.480 0.000 0.000 0.262 57 M C 1.992 178.273 176.300 -0.031 0.000 1.067 57 M CA 1.534 56.811 55.300 -0.038 0.000 1.124 57 M CB -0.397 32.071 32.600 -0.220 0.000 1.353 57 M HN -0.064 nan 8.290 nan 0.000 0.410 58 S N -0.192 115.508 115.700 0.000 0.000 2.440 58 S HA -0.097 4.373 4.470 0.000 0.000 0.240 58 S C 1.575 176.182 174.600 0.012 0.000 1.014 58 S CA 1.434 59.635 58.200 0.002 0.000 0.980 58 S CB -0.408 62.801 63.200 0.015 0.000 0.775 58 S HN 0.589 nan 8.310 nan 0.000 0.499 59 S N 0.098 115.813 115.700 0.025 0.000 2.593 59 S HA 0.265 4.735 4.470 0.000 0.000 0.236 59 S C 0.128 174.764 174.600 0.059 0.000 0.991 59 S CA -0.304 57.917 58.200 0.036 0.000 0.963 59 S CB 0.638 63.861 63.200 0.037 0.000 0.865 59 S HN 0.292 nan 8.310 nan 0.000 0.488 60 V N 4.154 124.100 119.914 0.052 0.000 2.686 60 V HA 0.402 4.522 4.120 0.000 0.000 0.295 60 V C -0.115 176.047 176.094 0.113 0.000 1.055 60 V CA -0.526 61.828 62.300 0.090 0.000 1.050 60 V CB 0.744 32.578 31.823 0.018 0.000 0.984 60 V HN 0.508 nan 8.190 nan 0.000 0.482 61 R N 6.088 126.686 120.500 0.162 0.000 2.388 61 R HA 0.430 4.770 4.340 0.000 0.000 0.314 61 R C 0.368 176.785 176.300 0.195 0.000 0.959 61 R CA -0.794 55.386 56.100 0.133 0.000 0.851 61 R CB 1.009 31.361 30.300 0.088 0.000 1.168 61 R HN 0.646 nan 8.270 nan 0.000 0.472 62 L N 1.333 122.664 121.223 0.180 0.000 2.034 62 L HA -0.265 4.075 4.340 0.000 0.000 0.217 62 L C 1.678 178.633 176.870 0.143 0.000 1.077 62 L CA 1.443 56.409 54.840 0.210 0.000 0.769 62 L CB -0.617 41.401 42.059 -0.069 0.000 0.890 62 L HN 0.719 nan 8.230 nan 0.000 0.435 63 H N -0.379 118.784 119.070 0.155 0.000 2.567 63 H HA -0.043 4.513 4.556 -0.000 0.000 0.276 63 H C 1.516 176.872 175.328 0.046 0.000 1.016 63 H CA 0.702 56.804 56.048 0.090 0.000 1.186 63 H CB -0.353 29.427 29.762 0.031 0.000 1.351 63 H HN 0.544 nan 8.280 nan 0.000 0.605 64 N N -0.437 118.321 118.700 0.096 0.000 2.353 64 N HA 0.001 4.741 4.740 0.000 0.000 0.185 64 N C -0.302 175.132 175.510 -0.126 0.000 1.098 64 N CA -0.257 52.711 53.050 -0.138 0.000 0.872 64 N CB 0.385 38.629 38.487 -0.404 0.000 0.970 64 N HN 0.001 nan 8.380 nan 0.000 0.467 65 F N 0.380 120.420 119.950 0.150 0.000 2.389 65 F HA 0.180 4.707 4.527 -0.000 0.000 0.337 65 F C 0.813 176.672 175.800 0.098 0.000 1.112 65 F CA -0.207 57.910 58.000 0.194 0.000 1.192 65 F CB 1.424 40.504 39.000 0.133 0.000 1.185 65 F HN -0.258 nan 8.300 nan 0.000 0.552 66 S N 2.760 118.655 115.700 0.325 0.000 2.664 66 S HA 0.540 5.010 4.470 0.000 0.000 0.262 66 S C -1.324 173.413 174.600 0.229 0.000 1.229 66 S CA -0.587 57.770 58.200 0.261 0.000 1.151 66 S CB 0.234 63.569 63.200 0.224 0.000 1.054 66 S HN 0.333 nan 8.310 nan 0.000 0.483 67 V N 4.969 124.982 119.914 0.164 0.000 2.370 67 V HA 0.771 4.891 4.120 0.000 0.000 0.279 67 V C 0.039 176.088 176.094 -0.075 0.000 1.029 67 V CA -0.441 61.858 62.300 -0.002 0.000 0.870 67 V CB 1.148 32.892 31.823 -0.132 0.000 0.984 67 V HN 0.914 nan 8.190 nan 0.000 0.451 68 S N 4.053 119.646 115.700 -0.179 0.000 2.556 68 S HA 0.751 5.221 4.470 0.000 0.000 0.271 68 S C -1.221 173.226 174.600 -0.255 0.000 1.135 68 S CA -0.986 57.003 58.200 -0.351 0.000 0.858 68 S CB 2.633 65.390 63.200 -0.738 0.000 1.114 68 S HN 0.447 nan 8.310 nan 0.000 0.468 69 K N 1.666 121.929 120.400 -0.228 0.000 2.450 69 K HA 0.467 4.787 4.320 0.000 0.000 0.257 69 K C 0.288 176.832 176.600 -0.092 0.000 0.953 69 K CA -0.150 56.092 56.287 -0.075 0.000 0.844 69 K CB 0.477 33.023 32.500 0.076 0.000 1.103 69 K HN 1.112 nan 8.250 nan 0.000 0.429 70 N N 2.104 120.762 118.700 -0.069 0.000 1.584 70 N HA -0.303 4.437 4.740 0.000 0.000 0.165 70 N C -0.019 175.405 175.510 -0.142 0.000 0.759 70 N CA 1.469 54.481 53.050 -0.063 0.000 1.144 70 N CB -0.892 37.580 38.487 -0.025 0.000 1.365 70 N HN 0.616 nan 8.380 nan 0.000 0.454 71 N N 0.373 118.990 118.700 -0.138 0.000 2.238 71 N HA 0.239 4.979 4.740 0.000 0.000 0.235 71 N C -1.355 174.012 175.510 -0.239 0.000 1.209 71 N CA 0.209 53.141 53.050 -0.197 0.000 0.879 71 N CB 1.320 39.780 38.487 -0.046 0.000 1.136 71 N HN 0.065 nan 8.380 nan 0.000 0.517 72 V N 2.203 121.974 119.914 -0.238 0.000 2.333 72 V HA 0.368 4.488 4.120 0.000 0.000 0.274 72 V C -0.171 175.770 176.094 -0.257 0.000 1.028 72 V CA -0.529 61.692 62.300 -0.132 0.000 0.851 72 V CB 0.123 31.930 31.823 -0.027 0.000 1.000 72 V HN -0.008 nan 8.190 nan 0.000 0.456 73 F N 5.674 125.608 119.950 -0.027 0.000 2.384 73 F HA 0.595 5.122 4.527 0.000 0.000 0.338 73 F C 0.395 176.147 175.800 -0.080 0.000 1.103 73 F CA -0.514 57.456 58.000 -0.051 0.000 1.157 73 F CB 1.019 40.008 39.000 -0.020 0.000 1.167 73 F HN 0.328 nan 8.300 nan 0.000 0.529 74 L N 0.826 122.063 121.223 0.025 0.000 2.346 74 L HA 0.875 5.215 4.340 0.000 0.000 0.274 74 L C 0.106 176.966 176.870 -0.017 0.000 1.007 74 L CA -1.205 53.594 54.840 -0.068 0.000 0.818 74 L CB 1.399 43.275 42.059 -0.306 0.000 1.284 74 L HN 0.649 nan 8.230 nan 0.000 0.424 75 G N 1.453 110.251 108.800 -0.004 0.000 2.370 75 G HA2 0.470 4.430 3.960 0.000 0.000 0.272 75 G HA3 0.470 4.430 3.960 0.000 0.000 0.272 75 G C -0.334 174.535 174.900 -0.053 0.000 1.208 75 G CA -0.413 44.694 45.100 0.012 0.000 0.856 75 G HN 0.409 nan 8.290 nan 0.000 0.500 76 V N 3.436 123.301 119.914 -0.081 0.000 2.408 76 V HA 0.070 4.190 4.120 0.000 0.000 0.267 76 V C 1.013 177.015 176.094 -0.154 0.000 1.047 76 V CA -0.325 61.886 62.300 -0.149 0.000 0.937 76 V CB 1.253 32.964 31.823 -0.187 0.000 0.999 76 V HN 0.571 nan 8.190 nan 0.000 0.472 77 V N 3.303 123.144 119.914 -0.122 0.000 3.125 77 V HA 0.141 4.261 4.120 0.000 0.000 0.249 77 V C 0.890 176.927 176.094 -0.096 0.000 1.113 77 V CA 1.161 63.406 62.300 -0.092 0.000 1.106 77 V CB 0.870 32.664 31.823 -0.049 0.000 0.768 77 V HN 0.818 nan 8.190 nan 0.000 0.468 78 S N -0.938 114.690 115.700 -0.120 0.000 2.607 78 S HA 0.842 5.312 4.470 0.000 0.000 0.273 78 S C -1.360 173.134 174.600 -0.177 0.000 1.148 78 S CA 0.124 58.254 58.200 -0.117 0.000 0.833 78 S CB 2.063 65.212 63.200 -0.086 0.000 1.130 78 S HN 0.581 nan 8.310 nan 0.000 0.470 79 A N 2.219 124.942 122.820 -0.161 0.000 2.547 79 A HA 0.923 5.243 4.320 0.000 0.000 0.297 79 A C -0.853 176.625 177.584 -0.176 0.000 1.056 79 A CA -0.835 51.078 52.037 -0.208 0.000 0.688 79 A CB 1.354 20.231 19.000 -0.205 0.000 1.282 79 A HN 1.192 nan 8.150 nan 0.000 0.400 80 R N 1.042 121.438 120.500 -0.173 0.000 2.690 80 R HA 0.487 4.827 4.340 0.000 0.000 0.269 80 R C -1.927 174.338 176.300 -0.059 0.000 1.037 80 R CA -0.811 55.189 56.100 -0.167 0.000 0.877 80 R CB 0.773 31.013 30.300 -0.099 0.000 1.255 80 R HN 0.610 nan 8.270 nan 0.000 0.467 81 Y N 0.971 121.228 120.300 -0.073 0.000 2.310 81 Y HA 0.341 4.891 4.550 -0.000 0.000 0.326 81 Y C 0.311 176.153 175.900 -0.097 0.000 1.151 81 Y CA -0.780 57.263 58.100 -0.095 0.000 1.195 81 Y CB 1.908 40.308 38.460 -0.100 0.000 1.210 81 Y HN 0.398 nan 8.280 nan 0.000 0.483 82 K N 3.000 123.431 120.400 0.053 0.000 2.701 82 K HA 0.391 4.711 4.320 0.000 0.000 0.212 82 K C 0.221 176.764 176.600 -0.095 0.000 1.035 82 K CA 0.260 56.529 56.287 -0.029 0.000 1.048 82 K CB 0.408 32.879 32.500 -0.048 0.000 1.234 82 K HN 0.977 nan 8.250 nan 0.000 0.540 83 G N 1.140 109.871 108.800 -0.116 0.000 2.561 83 G HA2 -0.358 3.602 3.960 0.000 0.000 0.289 83 G HA3 -0.358 3.602 3.960 0.000 0.000 0.289 83 G C 0.539 175.268 174.900 -0.285 0.000 1.169 83 G CA 0.353 45.342 45.100 -0.185 0.000 0.980 83 G HN 0.848 nan 8.290 nan 0.000 0.550 84 V N -0.959 118.766 119.914 -0.315 0.000 3.647 84 V HA 0.411 4.531 4.120 0.000 0.000 0.279 84 V C 0.532 176.501 176.094 -0.208 0.000 1.314 84 V CA 0.810 62.878 62.300 -0.388 0.000 1.125 84 V CB -0.165 31.359 31.823 -0.499 0.000 0.907 84 V HN 0.523 nan 8.190 nan 0.000 0.434 85 N N 1.546 120.150 118.700 -0.160 0.000 2.456 85 N HA 0.556 5.296 4.740 0.000 0.000 0.296 85 N C -1.038 174.445 175.510 -0.045 0.000 1.102 85 N CA -0.375 52.626 53.050 -0.083 0.000 0.924 85 N CB 2.432 40.858 38.487 -0.101 0.000 1.186 85 N HN 0.302 nan 8.380 nan 0.000 0.492 86 L N 2.088 123.297 121.223 -0.024 0.000 2.264 86 L HA 0.409 4.749 4.340 0.000 0.000 0.289 86 L C -1.047 175.801 176.870 -0.037 0.000 1.044 86 L CA -0.534 54.331 54.840 0.042 0.000 0.807 86 L CB 1.022 43.107 42.059 0.044 0.000 1.192 86 L HN 0.219 nan 8.230 nan 0.000 0.425 87 V N 6.961 126.848 119.914 -0.045 0.000 2.328 87 V HA 0.408 4.528 4.120 0.000 0.000 0.278 87 V C 0.030 176.044 176.094 -0.134 0.000 1.021 87 V CA -0.524 61.732 62.300 -0.074 0.000 0.838 87 V CB 1.097 32.891 31.823 -0.049 0.000 0.999 87 V HN 0.586 nan 8.190 nan 0.000 0.447 88 L N 5.218 126.337 121.223 -0.173 0.000 2.317 88 L HA 0.622 4.962 4.340 0.000 0.000 0.281 88 L C 0.099 176.876 176.870 -0.156 0.000 1.024 88 L CA -0.818 53.874 54.840 -0.247 0.000 0.810 88 L CB 1.647 43.470 42.059 -0.394 0.000 1.240 88 L HN 0.409 nan 8.230 nan 0.000 0.427 89 K N 3.039 123.354 120.400 -0.141 0.000 2.172 89 K HA 0.560 4.880 4.320 0.000 0.000 0.276 89 K C -0.499 176.044 176.600 -0.094 0.000 1.013 89 K CA -0.401 55.840 56.287 -0.077 0.000 0.913 89 K CB 2.359 34.825 32.500 -0.057 0.000 1.055 89 K HN 0.458 nan 8.250 nan 0.000 0.461 90 V N -1.101 118.781 119.914 -0.052 0.000 2.960 90 V HA 0.366 4.486 4.120 0.000 0.000 0.315 90 V C 0.728 176.821 176.094 -0.003 0.000 1.087 90 V CA -1.120 61.136 62.300 -0.074 0.000 0.982 90 V CB 1.648 33.363 31.823 -0.180 0.000 1.039 90 V HN 0.834 nan 8.190 nan 0.000 0.437 91 N N 0.722 119.418 118.700 -0.007 0.000 2.466 91 N HA 0.088 4.828 4.740 0.000 0.000 0.211 91 N C 0.093 175.646 175.510 0.070 0.000 1.256 91 N CA -0.210 52.858 53.050 0.031 0.000 0.840 91 N CB 0.313 38.816 38.487 0.028 0.000 1.079 91 N HN 0.876 nan 8.380 nan 0.000 0.466 92 Q N 0.422 120.295 119.800 0.122 0.000 2.378 92 Q HA 0.213 4.553 4.340 0.000 0.000 0.262 92 Q C -1.959 174.289 176.000 0.413 0.000 0.978 92 Q CA -0.721 55.216 55.803 0.224 0.000 0.918 92 Q CB 2.035 30.911 28.738 0.230 0.000 1.415 92 Q HN 0.028 nan 8.270 nan 0.000 0.409 93 V N 3.506 123.588 119.914 0.280 0.000 2.546 93 V HA 0.216 4.336 4.120 0.000 0.000 0.284 93 V C 0.248 176.327 176.094 -0.026 0.000 1.050 93 V CA -0.581 61.824 62.300 0.174 0.000 0.981 93 V CB 1.254 33.106 31.823 0.048 0.000 0.990 93 V HN 0.768 nan 8.190 nan 0.000 0.474 94 N N 7.605 125.945 118.700 -0.599 0.000 2.416 94 N HA 0.131 4.871 4.740 0.000 0.000 0.265 94 N C -1.018 174.149 175.510 -0.572 0.000 1.195 94 N CA -1.788 50.462 53.050 -1.333 0.000 0.943 94 N CB 1.168 38.413 38.487 -2.070 0.000 1.115 94 N HN 0.359 nan 8.380 nan 0.000 0.481 95 P HA -0.073 nan 4.420 nan 0.000 0.225 95 P C -0.285 176.904 177.300 -0.184 0.000 1.148 95 P CA 0.964 63.950 63.100 -0.190 0.000 0.779 95 P CB 0.410 32.046 31.700 -0.108 0.000 0.780 96 N N -0.242 118.311 118.700 -0.245 0.000 2.320 96 N HA 0.051 4.791 4.740 0.000 0.000 0.237 96 N C -0.159 175.236 175.510 -0.193 0.000 1.129 96 N CA 0.209 53.151 53.050 -0.180 0.000 0.854 96 N CB -0.021 38.377 38.487 -0.149 0.000 1.083 96 N HN 0.039 nan 8.380 nan 0.000 0.504 97 T N 4.028 118.448 114.554 -0.223 0.000 2.761 97 T HA 0.114 4.464 4.350 0.000 0.000 0.287 97 T C -1.775 172.883 174.700 -0.070 0.000 0.931 97 T CA -0.621 61.374 62.100 -0.173 0.000 1.164 97 T CB 0.842 69.615 68.868 -0.159 0.000 0.876 97 T HN 0.227 nan 8.240 nan 0.000 0.534 98 P HA 0.288 nan 4.420 nan 0.000 0.276 98 P C -0.202 177.137 177.300 0.065 0.000 1.252 98 P CA -0.601 62.488 63.100 -0.019 0.000 0.802 98 P CB 0.820 32.488 31.700 -0.054 0.000 1.035 99 E N 1.300 121.487 120.200 -0.021 0.000 2.384 99 E HA 0.102 4.452 4.350 0.000 0.000 0.266 99 E C -0.001 176.542 176.600 -0.096 0.000 1.012 99 E CA 0.387 56.741 56.400 -0.077 0.000 0.901 99 E CB 0.091 29.720 29.700 -0.119 0.000 0.967 99 E HN 0.547 nan 8.360 nan 0.000 0.435 100 H N 1.384 120.298 119.070 -0.261 0.000 2.967 100 H HA 0.565 5.121 4.556 -0.000 0.000 0.318 100 H C -1.045 174.003 175.328 -0.467 0.000 1.375 100 H CA -1.072 54.725 56.048 -0.419 0.000 1.132 100 H CB 0.818 30.346 29.762 -0.389 0.000 1.848 100 H HN 0.429 nan 8.280 nan 0.000 0.524 101 K N 0.431 120.488 120.400 -0.571 0.000 2.495 101 K HA 0.511 4.831 4.320 0.000 0.000 0.268 101 K C -1.596 174.771 176.600 -0.387 0.000 1.008 101 K CA -0.765 55.239 56.287 -0.472 0.000 0.882 101 K CB 2.555 34.817 32.500 -0.397 0.000 1.443 101 K HN 0.281 nan 8.250 nan 0.000 0.447 102 F N 1.690 121.760 119.950 0.199 0.000 2.493 102 F HA 0.427 4.954 4.527 0.000 0.000 0.329 102 F C 0.018 175.987 175.800 0.282 0.000 1.126 102 F CA -0.698 57.466 58.000 0.274 0.000 0.937 102 F CB 1.783 40.929 39.000 0.244 0.000 1.146 102 F HN 0.365 nan 8.300 nan 0.000 0.442 103 K N 0.259 120.936 120.400 0.463 0.000 2.533 103 K HA 0.787 5.107 4.320 0.000 0.000 0.272 103 K C -1.482 175.267 176.600 0.248 0.000 0.985 103 K CA -0.917 55.541 56.287 0.285 0.000 0.876 103 K CB 2.029 34.620 32.500 0.152 0.000 1.452 103 K HN 0.409 nan 8.250 nan 0.000 0.439 104 S N 1.304 117.106 115.700 0.170 0.000 2.525 104 S HA 0.425 4.895 4.470 0.000 0.000 0.290 104 S C -0.045 174.662 174.600 0.179 0.000 1.152 104 S CA -0.917 57.410 58.200 0.213 0.000 1.072 104 S CB 0.520 63.795 63.200 0.126 0.000 1.027 104 S HN 0.401 nan 8.310 nan 0.000 0.500 105 I N 2.999 123.700 120.570 0.219 0.000 2.519 105 I HA 0.278 4.448 4.170 0.000 0.000 0.287 105 I C 0.595 176.777 176.117 0.107 0.000 1.047 105 I CA -0.144 61.167 61.300 0.018 0.000 1.381 105 I CB 0.809 38.629 38.000 -0.301 0.000 1.417 105 I HN 0.549 nan 8.210 nan 0.000 0.540 106 K N 3.323 123.763 120.400 0.067 0.000 2.139 106 K HA 0.620 4.940 4.320 0.000 0.000 0.243 106 K C -0.209 176.433 176.600 0.070 0.000 0.983 106 K CA -0.768 55.570 56.287 0.084 0.000 0.890 106 K CB 1.262 33.800 32.500 0.063 0.000 1.090 106 K HN 0.690 nan 8.250 nan 0.000 0.445 107 A N 0.564 123.429 122.820 0.075 0.000 2.546 107 A HA 0.356 4.676 4.320 0.000 0.000 0.243 107 A C 1.133 178.753 177.584 0.058 0.000 1.063 107 A CA 1.078 53.153 52.037 0.064 0.000 0.757 107 A CB -0.987 18.052 19.000 0.064 0.000 0.991 107 A HN 0.916 nan 8.150 nan 0.000 0.503 108 G N 1.725 110.554 108.800 0.049 0.000 2.217 108 G HA2 -0.201 3.759 3.960 0.000 0.000 0.246 108 G HA3 -0.201 3.759 3.960 0.000 0.000 0.246 108 G C 0.056 174.985 174.900 0.048 0.000 0.990 108 G CA 0.444 45.573 45.100 0.049 0.000 0.627 108 G HN 0.867 nan 8.290 nan 0.000 0.522 109 E N 0.720 120.956 120.200 0.060 0.000 2.319 109 E HA 0.591 4.941 4.350 0.000 0.000 0.268 109 E C -0.185 176.472 176.600 0.096 0.000 1.050 109 E CA -0.124 56.318 56.400 0.069 0.000 0.878 109 E CB 1.256 30.995 29.700 0.066 0.000 1.066 109 E HN 0.174 nan 8.360 nan 0.000 0.406 110 S N 1.076 116.818 115.700 0.069 0.000 2.651 110 S HA 0.715 5.185 4.470 0.000 0.000 0.291 110 S C -0.744 173.943 174.600 0.146 0.000 1.141 110 S CA -0.723 57.484 58.200 0.011 0.000 1.027 110 S CB 0.470 63.624 63.200 -0.077 0.000 1.043 110 S HN 0.478 nan 8.310 nan 0.000 0.530 111 F N -0.873 118.976 119.950 -0.169 0.000 2.817 111 F HA 0.584 5.111 4.527 0.000 0.000 0.317 111 F C -1.233 174.384 175.800 -0.306 0.000 1.168 111 F CA -1.308 56.566 58.000 -0.211 0.000 0.911 111 F CB 0.887 39.791 39.000 -0.160 0.000 1.337 111 F HN 0.316 nan 8.300 nan 0.000 0.464 112 N N 1.582 120.111 118.700 -0.285 0.000 2.456 112 N HA 0.505 5.245 4.740 0.000 0.000 0.296 112 N C -1.369 173.893 175.510 -0.412 0.000 1.102 112 N CA -0.397 52.317 53.050 -0.560 0.000 0.924 112 N CB 2.440 40.328 38.487 -0.997 0.000 1.186 112 N HN 0.419 nan 8.380 nan 0.000 0.492 113 I N 2.146 122.434 120.570 -0.471 0.000 2.406 113 I HA 0.231 4.401 4.170 0.000 0.000 0.290 113 I C -0.387 175.617 176.117 -0.188 0.000 0.999 113 I CA -0.706 60.398 61.300 -0.326 0.000 1.124 113 I CB 1.669 39.197 38.000 -0.787 0.000 1.289 113 I HN 0.311 nan 8.210 nan 0.000 0.441 114 L N 7.438 128.761 121.223 0.167 0.000 2.297 114 L HA 0.596 4.936 4.340 0.000 0.000 0.277 114 L C 0.248 177.224 176.870 0.176 0.000 1.040 114 L CA -0.292 54.668 54.840 0.199 0.000 0.867 114 L CB 0.715 42.948 42.059 0.289 0.000 1.244 114 L HN 0.640 nan 8.230 nan 0.000 0.433 115 A N 4.507 127.398 122.820 0.118 0.000 2.409 115 A HA 0.569 4.889 4.320 0.000 0.000 0.262 115 A C -0.257 177.442 177.584 0.192 0.000 1.113 115 A CA -0.248 51.900 52.037 0.184 0.000 0.790 115 A CB -0.146 18.953 19.000 0.165 0.000 1.046 115 A HN 0.799 nan 8.150 nan 0.000 0.496 116 C N 0.991 120.423 119.300 0.220 0.000 2.634 116 C HA 0.585 5.045 4.460 0.000 0.000 0.313 116 C C -0.629 174.501 174.990 0.233 0.000 1.198 116 C CA -0.675 58.462 59.018 0.199 0.000 1.605 116 C CB 0.923 28.759 27.740 0.161 0.000 2.196 116 C HN 0.823 nan 8.230 nan 0.000 0.486 117 Y N 1.847 122.205 120.300 0.097 0.000 2.345 117 Y HA 0.368 4.918 4.550 0.000 0.000 0.331 117 Y C 0.619 176.565 175.900 0.076 0.000 0.959 117 Y CA 0.038 58.192 58.100 0.090 0.000 1.204 117 Y CB 0.325 38.829 38.460 0.073 0.000 1.135 117 Y HN 0.935 nan 8.280 nan 0.000 0.477 118 E N 4.442 124.472 120.200 -0.283 0.000 2.210 118 E HA -0.292 4.058 4.350 0.000 0.000 0.201 118 E C 1.112 177.702 176.600 -0.018 0.000 1.339 118 E CA 0.826 57.113 56.400 -0.188 0.000 0.699 118 E CB -1.409 28.127 29.700 -0.273 0.000 1.126 118 E HN 1.229 nan 8.360 nan 0.000 0.355 119 G N -0.427 108.381 108.800 0.014 0.000 2.267 119 G HA2 -0.426 3.534 3.960 0.000 0.000 0.257 119 G HA3 -0.426 3.534 3.960 0.000 0.000 0.257 119 G C 0.468 175.406 174.900 0.063 0.000 0.998 119 G CA 0.258 45.379 45.100 0.034 0.000 0.620 119 G HN 0.824 nan 8.290 nan 0.000 0.529 120 C N 4.402 123.760 119.300 0.097 0.000 2.223 120 C HA 0.665 5.125 4.460 0.000 0.000 0.324 120 C C -1.653 173.412 174.990 0.124 0.000 1.196 120 C CA -2.365 56.717 59.018 0.107 0.000 1.628 120 C CB 0.389 28.203 27.740 0.124 0.000 2.229 120 C HN 0.398 nan 8.230 nan 0.000 0.486 121 P HA 0.139 nan 4.420 nan 0.000 0.261 121 P C 0.491 177.854 177.300 0.105 0.000 1.203 121 P CA 0.897 64.063 63.100 0.109 0.000 0.767 121 P CB 0.788 32.542 31.700 0.089 0.000 0.785 122 G N 2.409 111.282 108.800 0.121 0.000 2.724 122 G HA2 0.162 4.122 3.960 0.000 0.000 0.205 122 G HA3 0.162 4.122 3.960 0.000 0.000 0.205 122 G C 0.197 175.150 174.900 0.088 0.000 1.112 122 G CA 0.278 45.437 45.100 0.098 0.000 0.793 122 G HN 0.695 nan 8.290 nan 0.000 0.526 123 S N -1.823 113.945 115.700 0.112 0.000 2.588 123 S HA 0.643 5.113 4.470 0.000 0.000 0.269 123 S C -1.873 172.814 174.600 0.145 0.000 1.157 123 S CA -0.647 57.628 58.200 0.124 0.000 0.824 123 S CB 2.243 65.519 63.200 0.128 0.000 1.126 123 S HN 0.758 nan 8.310 nan 0.000 0.464 124 V N 2.540 122.544 119.914 0.151 0.000 2.760 124 V HA 0.920 5.040 4.120 0.000 0.000 0.309 124 V C -2.058 174.114 176.094 0.130 0.000 1.077 124 V CA -0.533 61.818 62.300 0.086 0.000 0.910 124 V CB 1.541 33.433 31.823 0.116 0.000 1.008 124 V HN 1.324 nan 8.190 nan 0.000 0.424 125 Y N 3.084 123.350 120.300 -0.057 0.000 2.624 125 Y HA 0.866 5.416 4.550 -0.000 0.000 0.334 125 Y C -0.093 175.698 175.900 -0.183 0.000 1.155 125 Y CA -0.677 57.356 58.100 -0.112 0.000 1.046 125 Y CB 1.126 39.500 38.460 -0.144 0.000 1.316 125 Y HN 0.834 nan 8.280 nan 0.000 0.457 126 G N 0.804 109.570 108.800 -0.057 0.000 2.420 126 G HA2 0.588 4.548 3.960 0.000 0.000 0.284 126 G HA3 0.588 4.548 3.960 0.000 0.000 0.284 126 G C -0.673 174.073 174.900 -0.257 0.000 1.177 126 G CA -0.211 44.753 45.100 -0.227 0.000 0.841 126 G HN 1.386 nan 8.290 nan 0.000 0.527 127 V N -0.557 119.061 119.914 -0.494 0.000 3.105 127 V HA 0.752 4.872 4.120 0.000 0.000 0.311 127 V C -0.702 175.056 176.094 -0.559 0.000 1.287 127 V CA -1.459 60.527 62.300 -0.523 0.000 1.066 127 V CB 2.220 33.639 31.823 -0.673 0.000 1.105 127 V HN 0.741 nan 8.190 nan 0.000 0.462 128 N N 0.885 119.334 118.700 -0.417 0.000 2.425 128 N HA 0.333 5.073 4.740 0.000 0.000 0.289 128 N C -1.290 174.150 175.510 -0.117 0.000 1.074 128 N CA -0.509 52.398 53.050 -0.237 0.000 0.905 128 N CB 2.107 40.477 38.487 -0.195 0.000 1.586 128 N HN 0.917 nan 8.380 nan 0.000 0.490 129 M N 3.229 122.845 119.600 0.026 0.000 2.303 129 M HA 0.143 4.623 4.480 0.000 0.000 0.350 129 M C 0.101 176.415 176.300 0.023 0.000 1.518 129 M CA 0.469 55.805 55.300 0.060 0.000 1.070 129 M CB -0.184 32.466 32.600 0.083 0.000 1.910 129 M HN 0.375 nan 8.290 nan 0.000 0.458 130 R N 1.961 122.474 120.500 0.022 0.000 2.577 130 R HA 0.260 4.600 4.340 0.000 0.000 0.269 130 R C 1.482 177.807 176.300 0.043 0.000 1.084 130 R CA 0.329 56.439 56.100 0.017 0.000 1.163 130 R CB 0.429 30.738 30.300 0.015 0.000 1.100 130 R HN 0.927 nan 8.270 nan 0.000 0.547 131 S N 0.596 116.313 115.700 0.027 0.000 2.400 131 S HA -0.172 4.298 4.470 0.000 0.000 0.232 131 S C 1.223 175.862 174.600 0.065 0.000 1.025 131 S CA 0.950 59.173 58.200 0.038 0.000 0.993 131 S CB 0.026 63.233 63.200 0.011 0.000 0.808 131 S HN 0.506 nan 8.310 nan 0.000 0.478 132 Q N 0.758 120.610 119.800 0.087 0.000 2.444 132 Q HA 0.268 4.608 4.340 0.000 0.000 0.206 132 Q C 1.479 177.617 176.000 0.229 0.000 0.948 132 Q CA 0.695 56.582 55.803 0.140 0.000 0.946 132 Q CB -0.127 28.719 28.738 0.179 0.000 1.027 132 Q HN 0.855 nan 8.270 nan 0.000 0.513 133 G N 1.162 110.083 108.800 0.202 0.000 2.157 133 G HA2 -0.266 3.694 3.960 0.000 0.000 0.239 133 G HA3 -0.266 3.694 3.960 0.000 0.000 0.239 133 G C 0.445 175.513 174.900 0.281 0.000 0.982 133 G CA 0.588 45.850 45.100 0.270 0.000 0.650 133 G HN 0.468 nan 8.290 nan 0.000 0.527 134 T N -0.979 113.699 114.554 0.206 0.000 2.937 134 T HA 0.841 5.191 4.350 0.000 0.000 0.283 134 T C 0.180 174.943 174.700 0.106 0.000 1.012 134 T CA -0.277 61.914 62.100 0.152 0.000 0.997 134 T CB 2.499 71.398 68.868 0.052 0.000 1.136 134 T HN 1.380 nan 8.240 nan 0.000 0.551 135 I N -2.372 118.275 120.570 0.128 0.000 2.969 135 I HA 0.551 4.721 4.170 0.000 0.000 0.307 135 I C -1.283 174.928 176.117 0.157 0.000 1.149 135 I CA -1.432 59.914 61.300 0.077 0.000 1.008 135 I CB 2.117 40.105 38.000 -0.019 0.000 1.232 135 I HN 0.719 nan 8.210 nan 0.000 0.435 136 K N 3.371 123.825 120.400 0.090 0.000 2.300 136 K HA 0.568 4.888 4.320 0.000 0.000 0.264 136 K C 0.248 176.956 176.600 0.180 0.000 1.083 136 K CA -0.273 56.092 56.287 0.131 0.000 0.958 136 K CB 1.556 34.062 32.500 0.009 0.000 1.318 136 K HN 0.952 nan 8.250 nan 0.000 0.448 137 G N 0.406 109.475 108.800 0.448 0.000 2.940 137 G HA2 0.205 4.165 3.960 0.000 0.000 0.164 137 G HA3 0.205 4.165 3.960 0.000 0.000 0.164 137 G C -0.724 174.046 174.900 -0.216 0.000 1.326 137 G CA -0.389 44.740 45.100 0.049 0.000 1.020 137 G HN 0.322 nan 8.290 nan 0.000 0.586 138 S N -0.288 114.970 115.700 -0.737 0.000 2.293 138 S HA 0.561 5.031 4.470 0.000 0.000 0.154 138 S C -1.550 172.646 174.600 -0.673 0.000 1.602 138 S CA -0.693 57.172 58.200 -0.559 0.000 1.260 138 S CB -0.604 62.224 63.200 -0.620 0.000 1.270 138 S HN 0.283 nan 8.310 nan 0.000 0.416 139 F N 3.982 123.708 119.950 -0.374 0.000 2.469 139 F HA 0.673 5.200 4.527 0.000 0.000 0.332 139 F C 0.505 176.290 175.800 -0.026 0.000 1.103 139 F CA -0.982 56.852 58.000 -0.276 0.000 0.979 139 F CB 1.356 39.958 39.000 -0.664 0.000 1.137 139 F HN 0.386 nan 8.300 nan 0.000 0.463 140 I N -0.204 120.507 120.570 0.235 0.000 3.522 140 I HA 0.921 5.091 4.170 0.000 0.000 0.292 140 I C -0.369 175.898 176.117 0.251 0.000 1.147 140 I CA -1.726 59.706 61.300 0.221 0.000 1.032 140 I CB 1.263 39.367 38.000 0.174 0.000 1.337 140 I HN 0.537 nan 8.210 nan 0.000 0.496 141 A N 0.882 123.833 122.820 0.219 0.000 2.492 141 A HA 0.497 4.817 4.320 0.000 0.000 0.254 141 A C 1.007 178.705 177.584 0.190 0.000 1.091 141 A CA 0.650 52.800 52.037 0.189 0.000 0.768 141 A CB -0.862 18.231 19.000 0.155 0.000 1.028 141 A HN 1.767 nan 8.150 nan 0.000 0.498 142 G N 1.400 110.243 108.800 0.072 0.000 2.218 142 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 142 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 142 G C 0.899 175.760 174.900 -0.065 0.000 0.994 142 G CA 0.962 45.950 45.100 -0.187 0.000 0.637 142 G HN 1.931 nan 8.290 nan 0.000 0.505 143 T N -1.286 113.370 114.554 0.170 0.000 3.086 143 T HA 0.388 4.738 4.350 0.000 0.000 0.250 143 T C 1.199 176.068 174.700 0.282 0.000 1.074 143 T CA 0.575 62.831 62.100 0.260 0.000 0.988 143 T CB -0.413 68.683 68.868 0.381 0.000 0.988 143 T HN 0.672 nan 8.240 nan 0.000 0.530 144 C N 1.918 121.356 119.300 0.230 0.000 2.611 144 C HA 0.560 5.020 4.460 0.000 0.000 0.416 144 C C 2.129 177.155 174.990 0.060 0.000 1.366 144 C CA 0.663 59.794 59.018 0.187 0.000 1.761 144 C CB -0.779 27.057 27.740 0.160 0.000 2.619 144 C HN 0.972 nan 8.230 nan 0.000 0.606 145 G N 2.563 111.352 108.800 -0.018 0.000 2.194 145 G HA2 -0.218 3.742 3.960 0.000 0.000 0.236 145 G HA3 -0.218 3.742 3.960 0.000 0.000 0.236 145 G C 0.265 175.224 174.900 0.099 0.000 0.987 145 G CA 0.197 45.267 45.100 -0.049 0.000 0.635 145 G HN 0.788 nan 8.290 nan 0.000 0.520 146 S N -0.313 115.518 115.700 0.219 0.000 2.558 146 S HA 0.389 4.859 4.470 0.000 0.000 0.288 146 S C 0.492 175.326 174.600 0.390 0.000 1.318 146 S CA 0.486 58.882 58.200 0.328 0.000 1.056 146 S CB 1.938 65.428 63.200 0.485 0.000 0.853 146 S HN 1.293 nan 8.310 nan 0.000 0.505 147 V N 2.890 123.053 119.914 0.415 0.000 2.532 147 V HA 0.798 4.918 4.120 0.000 0.000 0.295 147 V C 0.427 176.908 176.094 0.645 0.000 1.041 147 V CA -0.313 62.313 62.300 0.542 0.000 0.926 147 V CB 1.343 33.466 31.823 0.499 0.000 0.992 147 V HN 0.880 nan 8.190 nan 0.000 0.457 148 G N 5.548 114.803 108.800 0.758 0.000 2.372 148 G HA2 0.667 4.627 3.960 0.000 0.000 0.323 148 G HA3 0.667 4.627 3.960 0.000 0.000 0.323 148 G C -1.346 173.931 174.900 0.629 0.000 1.152 148 G CA -0.396 45.110 45.100 0.677 0.000 0.906 148 G HN 1.182 nan 8.290 nan 0.000 0.460 149 Y N -0.339 120.190 120.300 0.382 0.000 2.644 149 Y HA 0.811 5.361 4.550 -0.000 0.000 0.338 149 Y C -1.134 174.868 175.900 0.170 0.000 1.119 149 Y CA -1.661 56.567 58.100 0.213 0.000 1.060 149 Y CB 1.781 40.290 38.460 0.080 0.000 1.294 149 Y HN 0.460 nan 8.280 nan 0.000 0.472 150 V N 2.500 122.524 119.914 0.184 0.000 2.851 150 V HA 0.366 4.486 4.120 0.000 0.000 0.307 150 V C -0.978 175.249 176.094 0.222 0.000 1.129 150 V CA -0.894 61.480 62.300 0.123 0.000 0.932 150 V CB 2.088 33.962 31.823 0.084 0.000 1.024 150 V HN 0.755 nan 8.190 nan 0.000 0.426 151 L N 4.213 125.542 121.223 0.177 0.000 2.276 151 L HA 0.597 4.937 4.340 0.000 0.000 0.286 151 L C -0.130 176.826 176.870 0.145 0.000 1.024 151 L CA -0.097 54.836 54.840 0.155 0.000 0.826 151 L CB 1.106 43.238 42.059 0.123 0.000 1.211 151 L HN 0.647 nan 8.230 nan 0.000 0.422 152 E N 3.526 123.856 120.200 0.216 0.000 2.216 152 E HA 0.259 4.609 4.350 0.000 0.000 0.260 152 E C -0.688 176.010 176.600 0.164 0.000 0.880 152 E CA -0.631 55.877 56.400 0.179 0.000 0.765 152 E CB 1.330 31.126 29.700 0.160 0.000 1.174 152 E HN 0.543 nan 8.360 nan 0.000 0.417 153 N N 2.309 121.062 118.700 0.088 0.000 2.714 153 N HA -0.274 4.466 4.740 0.000 0.000 0.253 153 N C 0.648 176.179 175.510 0.036 0.000 1.024 153 N CA 0.131 53.216 53.050 0.059 0.000 0.726 153 N CB -0.725 37.801 38.487 0.066 0.000 0.908 153 N HN 0.991 nan 8.380 nan 0.000 0.542 154 G N -0.709 108.105 108.800 0.022 0.000 2.189 154 G HA2 -0.333 3.627 3.960 0.000 0.000 0.267 154 G HA3 -0.333 3.627 3.960 0.000 0.000 0.267 154 G C 0.175 175.043 174.900 -0.054 0.000 0.975 154 G CA 0.723 45.815 45.100 -0.012 0.000 0.644 154 G HN 0.555 nan 8.290 nan 0.000 0.537 155 I N 0.560 121.097 120.570 -0.055 0.000 2.377 155 I HA 0.485 4.655 4.170 0.000 0.000 0.293 155 I C 0.084 176.042 176.117 -0.266 0.000 0.987 155 I CA -1.140 60.029 61.300 -0.218 0.000 1.185 155 I CB 1.673 39.469 38.000 -0.340 0.000 1.341 155 I HN 0.062 nan 8.210 nan 0.000 0.455 156 L N 8.302 129.304 121.223 -0.368 0.000 2.260 156 L HA 0.370 4.710 4.340 0.000 0.000 0.289 156 L C -1.385 175.146 176.870 -0.565 0.000 1.057 156 L CA 0.210 54.834 54.840 -0.360 0.000 0.811 156 L CB 0.012 41.833 42.059 -0.396 0.000 1.184 156 L HN 0.276 nan 8.230 nan 0.000 0.429 157 Y N 4.947 125.080 120.300 -0.277 0.000 2.352 157 Y HA 0.468 5.018 4.550 -0.000 0.000 0.339 157 Y C -0.538 175.200 175.900 -0.270 0.000 0.992 157 Y CA -0.317 57.637 58.100 -0.244 0.000 1.100 157 Y CB 1.339 39.760 38.460 -0.066 0.000 1.192 157 Y HN 0.435 nan 8.280 nan 0.000 0.458 158 F N 2.866 122.849 119.950 0.056 0.000 2.405 158 F HA 0.339 4.866 4.527 0.000 0.000 0.355 158 F C 0.871 176.908 175.800 0.396 0.000 1.121 158 F CA -0.483 57.560 58.000 0.072 0.000 1.112 158 F CB 1.147 39.844 39.000 -0.504 0.000 1.126 158 F HN 0.424 nan 8.300 nan 0.000 0.481 159 V N 1.480 121.790 119.914 0.660 0.000 3.562 159 V HA 0.344 4.464 4.120 0.000 0.000 0.270 159 V C -0.820 175.602 176.094 0.546 0.000 1.418 159 V CA -0.183 62.416 62.300 0.499 0.000 1.033 159 V CB -0.222 31.638 31.823 0.062 0.000 0.820 159 V HN 0.645 nan 8.190 nan 0.000 0.441 160 Y N 0.695 121.269 120.300 0.455 0.000 2.519 160 Y HA 0.733 5.283 4.550 0.000 0.000 0.336 160 Y C -1.040 175.012 175.900 0.252 0.000 1.089 160 Y CA -1.086 57.185 58.100 0.286 0.000 1.025 160 Y CB 2.254 40.815 38.460 0.168 0.000 1.318 160 Y HN 0.207 nan 8.280 nan 0.000 0.452 161 M N 5.953 125.314 119.600 -0.398 0.000 2.204 161 M HA 0.342 4.822 4.480 0.000 0.000 0.293 161 M C -1.941 174.037 176.300 -0.538 0.000 0.994 161 M CA -0.715 54.405 55.300 -0.299 0.000 0.925 161 M CB 0.934 33.276 32.600 -0.431 0.000 1.577 161 M HN 0.920 nan 8.290 nan 0.000 0.439 162 H N 3.385 122.251 119.070 -0.339 0.000 2.848 162 H HA 0.213 4.769 4.556 0.000 0.000 0.317 162 H C -0.094 175.069 175.328 -0.276 0.000 1.046 162 H CA 1.129 56.970 56.048 -0.346 0.000 1.470 162 H CB 0.568 30.074 29.762 -0.426 0.000 1.483 162 H HN 0.709 nan 8.280 nan 0.000 0.548 163 H N 4.601 123.198 119.070 -0.789 0.000 2.426 163 H HA 0.133 4.689 4.556 0.000 0.000 0.286 163 H C 0.119 175.172 175.328 -0.459 0.000 0.990 163 H CA 0.817 56.620 56.048 -0.408 0.000 1.237 163 H CB 0.786 30.405 29.762 -0.238 0.000 1.466 163 H HN 0.465 nan 8.280 nan 0.000 0.525 164 L N -0.736 120.176 121.223 -0.520 0.000 2.933 164 L HA 0.489 4.829 4.340 0.000 0.000 0.271 164 L C -1.024 175.837 176.870 -0.014 0.000 1.071 164 L CA -0.791 53.909 54.840 -0.233 0.000 0.938 164 L CB 2.494 44.472 42.059 -0.135 0.000 1.534 164 L HN 0.045 nan 8.230 nan 0.000 0.396 165 E N 0.914 121.175 120.200 0.102 0.000 2.176 165 E HA 0.612 4.962 4.350 0.000 0.000 0.267 165 E C -1.108 175.485 176.600 -0.011 0.000 0.893 165 E CA -0.743 55.738 56.400 0.135 0.000 0.761 165 E CB 2.056 31.914 29.700 0.263 0.000 1.133 165 E HN 0.647 nan 8.360 nan 0.000 0.409 166 L N 3.041 124.208 121.223 -0.093 0.000 2.472 166 L HA 0.183 4.523 4.340 0.000 0.000 0.260 166 L C 1.812 178.643 176.870 -0.065 0.000 1.209 166 L CA 0.318 55.093 54.840 -0.107 0.000 0.817 166 L CB 0.501 42.456 42.059 -0.174 0.000 1.106 166 L HN 0.923 nan 8.230 nan 0.000 0.479 167 G N 0.759 109.533 108.800 -0.044 0.000 2.485 167 G HA2 -0.286 3.674 3.960 0.000 0.000 0.221 167 G HA3 -0.286 3.674 3.960 0.000 0.000 0.221 167 G C 1.114 175.995 174.900 -0.032 0.000 1.115 167 G CA 0.852 45.936 45.100 -0.026 0.000 0.751 167 G HN 0.845 nan 8.290 nan 0.000 0.567 168 N N 0.264 118.935 118.700 -0.048 0.000 2.461 168 N HA 0.172 4.912 4.740 0.000 0.000 0.188 168 N C 1.552 177.018 175.510 -0.073 0.000 1.134 168 N CA 1.245 54.266 53.050 -0.049 0.000 0.878 168 N CB -0.055 38.405 38.487 -0.045 0.000 0.972 168 N HN 0.537 nan 8.380 nan 0.000 0.456 169 G N -0.766 107.975 108.800 -0.098 0.000 2.232 169 G HA2 -0.253 3.707 3.960 0.000 0.000 0.226 169 G HA3 -0.253 3.707 3.960 0.000 0.000 0.226 169 G C -0.048 174.655 174.900 -0.329 0.000 0.996 169 G CA 0.194 45.204 45.100 -0.150 0.000 0.626 169 G HN 0.445 nan 8.290 nan 0.000 0.509 170 S N 0.583 116.124 115.700 -0.264 0.000 2.579 170 S HA 0.512 4.982 4.470 0.000 0.000 0.275 170 S C -0.008 174.392 174.600 -0.334 0.000 1.345 170 S CA -0.082 57.943 58.200 -0.292 0.000 1.031 170 S CB 0.441 63.546 63.200 -0.158 0.000 0.892 170 S HN 0.517 nan 8.310 nan 0.000 0.529 171 H N -0.242 118.903 119.070 0.125 0.000 2.457 171 H HA 0.564 5.120 4.556 0.000 0.000 0.335 171 H C -0.662 174.781 175.328 0.193 0.000 1.115 171 H CA -0.703 55.488 56.048 0.239 0.000 1.219 171 H CB 0.981 30.991 29.762 0.413 0.000 1.471 171 H HN 0.214 nan 8.280 nan 0.000 0.491 172 V N 2.700 122.749 119.914 0.225 0.000 2.555 172 V HA 0.732 4.852 4.120 0.000 0.000 0.302 172 V C 0.486 176.618 176.094 0.065 0.000 1.038 172 V CA -0.340 62.028 62.300 0.114 0.000 0.887 172 V CB 1.687 33.443 31.823 -0.112 0.000 0.991 172 V HN 1.010 nan 8.190 nan 0.000 0.434 173 G N 2.455 111.324 108.800 0.114 0.000 2.788 173 G HA2 0.790 4.750 3.960 0.000 0.000 0.293 173 G HA3 0.790 4.750 3.960 0.000 0.000 0.293 173 G C -0.861 173.951 174.900 -0.146 0.000 1.392 173 G CA 0.047 44.943 45.100 -0.340 0.000 0.810 173 G HN 0.942 nan 8.290 nan 0.000 0.508 174 S N -0.981 114.542 115.700 -0.295 0.000 2.704 174 S HA 0.730 5.200 4.470 0.000 0.000 0.296 174 S C -0.338 174.104 174.600 -0.263 0.000 1.138 174 S CA -0.672 57.360 58.200 -0.280 0.000 0.875 174 S CB 1.868 64.816 63.200 -0.420 0.000 1.151 174 S HN 1.100 nan 8.310 nan 0.000 0.500 175 N N -0.538 117.926 118.700 -0.394 0.000 2.476 175 N HA 0.381 5.121 4.740 0.000 0.000 0.287 175 N C -0.330 174.994 175.510 -0.310 0.000 1.262 175 N CA -1.037 51.898 53.050 -0.191 0.000 0.980 175 N CB -0.585 37.792 38.487 -0.183 0.000 1.163 175 N HN 0.539 nan 8.380 nan 0.000 0.592 176 F N -1.018 118.943 119.950 0.017 0.000 2.797 176 F HA 0.230 4.757 4.527 0.000 0.000 0.302 176 F C 1.527 177.205 175.800 -0.204 0.000 1.130 176 F CA 0.092 58.030 58.000 -0.104 0.000 1.387 176 F CB -0.046 38.857 39.000 -0.162 0.000 1.107 176 F HN 0.424 nan 8.300 nan 0.000 0.577 177 E N 0.017 120.180 120.200 -0.061 0.000 2.489 177 E HA 0.105 4.455 4.350 0.000 0.000 0.193 177 E C 1.868 178.385 176.600 -0.137 0.000 1.057 177 E CA 0.654 56.998 56.400 -0.094 0.000 0.866 177 E CB -0.155 29.502 29.700 -0.073 0.000 0.916 177 E HN 0.388 nan 8.360 nan 0.000 0.500 178 G N 2.119 110.808 108.800 -0.186 0.000 2.147 178 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 178 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 178 G C -0.184 174.565 174.900 -0.251 0.000 1.005 178 G CA 0.184 45.154 45.100 -0.216 0.000 0.713 178 G HN 0.304 nan 8.290 nan 0.000 0.515 179 E N -0.420 119.618 120.200 -0.270 0.000 2.156 179 E HA 0.563 4.913 4.350 0.000 0.000 0.279 179 E C 0.239 176.623 176.600 -0.360 0.000 0.965 179 E CA -0.933 55.297 56.400 -0.282 0.000 0.789 179 E CB 1.246 30.794 29.700 -0.253 0.000 1.098 179 E HN 0.213 nan 8.360 nan 0.000 0.397 180 M N 3.276 122.696 119.600 -0.299 0.000 2.200 180 M HA 0.131 4.611 4.480 0.000 0.000 0.355 180 M C -1.203 175.022 176.300 -0.124 0.000 1.283 180 M CA -0.043 55.115 55.300 -0.237 0.000 1.124 180 M CB 0.098 32.589 32.600 -0.183 0.000 1.625 180 M HN 0.389 nan 8.290 nan 0.000 0.463 181 Y N 3.401 123.710 120.300 0.015 0.000 2.597 181 Y HA 0.324 4.874 4.550 0.000 0.000 0.336 181 Y C 1.564 177.557 175.900 0.155 0.000 1.216 181 Y CA 1.232 59.389 58.100 0.095 0.000 1.463 181 Y CB 0.508 39.078 38.460 0.183 0.000 1.303 181 Y HN 0.955 nan 8.280 nan 0.000 0.576 182 G N 1.230 110.155 108.800 0.208 0.000 2.212 182 G HA2 -0.224 3.736 3.960 0.000 0.000 0.266 182 G HA3 -0.224 3.736 3.960 0.000 0.000 0.266 182 G C 1.124 175.773 174.900 -0.418 0.000 0.978 182 G CA 0.528 45.601 45.100 -0.045 0.000 0.632 182 G HN 1.869 nan 8.290 nan 0.000 0.537 183 G N -1.727 106.948 108.800 -0.208 0.000 2.168 183 G HA2 -0.281 3.679 3.960 0.000 0.000 0.263 183 G HA3 -0.281 3.679 3.960 0.000 0.000 0.263 183 G C 0.489 175.247 174.900 -0.237 0.000 0.977 183 G CA 0.860 45.823 45.100 -0.229 0.000 0.659 183 G HN 1.450 nan 8.290 nan 0.000 0.533 184 Y N 1.544 121.821 120.300 -0.037 0.000 2.550 184 Y HA 0.360 4.910 4.550 0.000 0.000 0.343 184 Y C 1.281 177.137 175.900 -0.074 0.000 1.245 184 Y CA 0.282 58.357 58.100 -0.041 0.000 1.462 184 Y CB 0.440 38.887 38.460 -0.022 0.000 1.340 184 Y HN 0.518 nan 8.280 nan 0.000 0.604 185 E N 1.315 121.571 120.200 0.093 0.000 2.266 185 E HA 0.142 4.492 4.350 0.000 0.000 0.277 185 E C -0.996 175.617 176.600 0.023 0.000 1.018 185 E CA -0.927 55.486 56.400 0.021 0.000 0.840 185 E CB 0.890 30.604 29.700 0.023 0.000 1.082 185 E HN 0.592 nan 8.360 nan 0.000 0.395 186 D N 3.851 124.245 120.400 -0.009 0.000 2.688 186 D HA 0.034 4.674 4.640 0.000 0.000 0.228 186 D C -0.506 175.870 176.300 0.128 0.000 1.116 186 D CA -0.185 53.836 54.000 0.034 0.000 1.023 186 D CB 0.114 40.920 40.800 0.009 0.000 1.100 186 D HN 0.268 nan 8.370 nan 0.000 0.487 187 Q N 0.792 120.627 119.800 0.059 0.000 2.456 187 Q HA 0.340 4.680 4.340 0.000 0.000 0.283 187 Q C -2.460 173.533 176.000 -0.012 0.000 1.084 187 Q CA -1.737 54.086 55.803 0.033 0.000 0.801 187 Q CB 2.579 31.336 28.738 0.032 0.000 1.434 187 Q HN 0.150 nan 8.270 nan 0.000 0.419 188 P HA 0.031 nan 4.420 nan 0.000 0.226 188 P C -0.174 177.114 177.300 -0.019 0.000 1.758 188 P CA 0.178 63.256 63.100 -0.037 0.000 0.896 188 P CB -0.083 31.589 31.700 -0.046 0.000 1.784 189 S N -0.368 115.327 115.700 -0.007 0.000 2.713 189 S HA 0.452 4.922 4.470 0.000 0.000 0.277 189 S C 0.695 175.298 174.600 0.005 0.000 1.168 189 S CA -0.779 57.422 58.200 0.002 0.000 0.994 189 S CB 0.810 64.017 63.200 0.013 0.000 1.054 189 S HN 0.019 nan 8.310 nan 0.000 0.555 190 M N 1.183 120.789 119.600 0.010 0.000 3.242 190 M HA 0.171 4.651 4.480 0.000 0.000 0.250 190 M C -0.142 176.173 176.300 0.025 0.000 1.239 190 M CA -0.097 55.209 55.300 0.011 0.000 1.205 190 M CB -0.369 32.235 32.600 0.007 0.000 1.189 190 M HN 0.651 nan 8.290 nan 0.000 0.531 191 Q N 1.178 121.004 119.800 0.044 0.000 2.361 191 Q HA 0.269 4.609 4.340 0.000 0.000 0.276 191 Q C -0.644 175.409 176.000 0.089 0.000 1.022 191 Q CA 0.444 56.301 55.803 0.091 0.000 0.898 191 Q CB 0.878 29.722 28.738 0.176 0.000 1.246 191 Q HN 0.512 nan 8.270 nan 0.000 0.410 192 L N 1.682 122.972 121.223 0.111 0.000 2.322 192 L HA 0.175 4.515 4.340 0.000 0.000 0.279 192 L C 1.428 178.416 176.870 0.197 0.000 1.036 192 L CA -0.320 54.578 54.840 0.098 0.000 0.807 192 L CB 1.222 43.318 42.059 0.061 0.000 1.226 192 L HN 0.826 nan 8.230 nan 0.000 0.433 193 E N 2.051 122.339 120.200 0.148 0.000 2.072 193 E HA 0.061 4.411 4.350 0.000 0.000 0.191 193 E C 0.750 177.466 176.600 0.193 0.000 0.985 193 E CA 0.895 57.431 56.400 0.228 0.000 0.801 193 E CB 0.226 29.970 29.700 0.074 0.000 0.750 193 E HN 0.859 nan 8.360 nan 0.000 0.452 194 G N -0.752 108.105 108.800 0.095 0.000 2.498 194 G HA2 -0.178 3.782 3.960 0.000 0.000 0.651 194 G HA3 -0.178 3.782 3.960 0.000 0.000 0.651 194 G C -0.539 174.378 174.900 0.029 0.000 1.284 194 G CA -0.391 44.740 45.100 0.053 0.000 0.950 194 G HN 0.162 nan 8.290 nan 0.000 0.511 195 T N 0.770 115.329 114.554 0.008 0.000 2.870 195 T HA 0.414 4.764 4.350 0.000 0.000 0.300 195 T C 0.667 175.356 174.700 -0.018 0.000 0.989 195 T CA 0.228 62.321 62.100 -0.011 0.000 1.139 195 T CB 0.993 69.847 68.868 -0.023 0.000 0.920 195 T HN 0.761 nan 8.240 nan 0.000 0.537 196 N N 2.560 121.238 118.700 -0.037 0.000 2.422 196 N HA 0.254 4.994 4.740 0.000 0.000 0.264 196 N C -0.981 174.466 175.510 -0.105 0.000 1.063 196 N CA -0.336 52.681 53.050 -0.056 0.000 0.959 196 N CB 0.606 39.054 38.487 -0.064 0.000 1.087 196 N HN 0.295 nan 8.380 nan 0.000 0.483 197 V N 5.196 125.050 119.914 -0.099 0.000 2.333 197 V HA 0.260 4.380 4.120 0.000 0.000 0.274 197 V C 0.581 176.559 176.094 -0.194 0.000 1.028 197 V CA -0.722 61.492 62.300 -0.143 0.000 0.851 197 V CB 0.880 32.665 31.823 -0.064 0.000 1.000 197 V HN 0.694 nan 8.190 nan 0.000 0.456 198 M N 2.884 122.232 119.600 -0.419 0.000 2.252 198 M HA 0.097 4.577 4.480 0.000 0.000 0.333 198 M C 0.726 176.934 176.300 -0.152 0.000 1.111 198 M CA 0.648 55.687 55.300 -0.436 0.000 1.140 198 M CB 0.846 32.830 32.600 -1.026 0.000 1.538 198 M HN 0.659 nan 8.290 nan 0.000 0.448 199 S N 1.267 116.964 115.700 -0.005 0.000 2.416 199 S HA 0.171 4.641 4.470 0.000 0.000 0.287 199 S C 1.057 175.811 174.600 0.258 0.000 1.139 199 S CA -0.581 57.695 58.200 0.127 0.000 1.058 199 S CB 0.500 63.759 63.200 0.099 0.000 0.967 199 S HN 0.664 nan 8.310 nan 0.000 0.495 200 S N 4.464 120.390 115.700 0.376 0.000 2.368 200 S HA -0.106 4.364 4.470 0.000 0.000 0.225 200 S C 1.298 176.055 174.600 0.263 0.000 1.030 200 S CA 1.402 59.853 58.200 0.418 0.000 0.999 200 S CB -0.405 63.103 63.200 0.513 0.000 0.844 200 S HN 0.808 nan 8.310 nan 0.000 0.459 201 D N 1.691 122.276 120.400 0.308 0.000 2.116 201 D HA -0.088 4.552 4.640 0.000 0.000 0.193 201 D C 1.775 178.316 176.300 0.402 0.000 0.998 201 D CA 1.045 55.313 54.000 0.447 0.000 0.836 201 D CB -0.558 40.458 40.800 0.361 0.000 0.951 201 D HN 0.242 nan 8.370 nan 0.000 0.449 202 N N -0.195 118.673 118.700 0.280 0.000 2.188 202 N HA -0.087 4.653 4.740 0.000 0.000 0.184 202 N C 1.945 177.608 175.510 0.255 0.000 1.018 202 N CA 0.360 53.563 53.050 0.256 0.000 0.858 202 N CB -0.430 38.160 38.487 0.172 0.000 0.989 202 N HN 0.087 nan 8.380 nan 0.000 0.426 203 V N 0.523 120.569 119.914 0.220 0.000 2.343 203 V HA -0.156 3.964 4.120 0.000 0.000 0.247 203 V C 2.353 178.515 176.094 0.112 0.000 1.051 203 V CA 1.093 63.520 62.300 0.211 0.000 1.036 203 V CB -0.550 31.422 31.823 0.249 0.000 0.654 203 V HN 0.069 nan 8.190 nan 0.000 0.451 204 V N 0.474 120.371 119.914 -0.027 0.000 2.287 204 V HA -0.310 3.810 4.120 0.000 0.000 0.248 204 V C 2.750 178.828 176.094 -0.027 0.000 1.053 204 V CA 2.174 64.313 62.300 -0.268 0.000 1.027 204 V CB -1.257 30.126 31.823 -0.734 0.000 0.646 204 V HN 0.569 nan 8.190 nan 0.000 0.447 205 A N -0.284 122.693 122.820 0.261 0.000 1.883 205 A HA -0.283 4.037 4.320 0.000 0.000 0.217 205 A C 2.125 179.858 177.584 0.248 0.000 1.186 205 A CA 2.242 54.514 52.037 0.391 0.000 0.624 205 A CB -0.796 18.447 19.000 0.406 0.000 0.822 205 A HN 0.541 nan 8.150 nan 0.000 0.444 206 F N 0.820 120.797 119.950 0.044 0.000 2.095 206 F HA -0.186 4.341 4.527 0.000 0.000 0.298 206 F C 1.912 177.633 175.800 -0.132 0.000 1.104 206 F CA 1.817 59.779 58.000 -0.063 0.000 1.232 206 F CB -0.471 38.495 39.000 -0.058 0.000 0.987 206 F HN 0.155 nan 8.300 nan 0.000 0.475 207 L N -1.265 119.739 121.223 -0.365 0.000 2.046 207 L HA -0.271 4.069 4.340 0.000 0.000 0.208 207 L C 2.452 179.112 176.870 -0.351 0.000 1.077 207 L CA 1.616 56.077 54.840 -0.633 0.000 0.747 207 L CB -1.125 40.529 42.059 -0.674 0.000 0.896 207 L HN 0.180 nan 8.230 nan 0.000 0.432 208 Y N -0.167 120.054 120.300 -0.132 0.000 2.242 208 Y HA -0.227 4.323 4.550 -0.000 0.000 0.291 208 Y C 2.684 178.549 175.900 -0.058 0.000 1.137 208 Y CA 0.784 58.860 58.100 -0.040 0.000 1.181 208 Y CB -0.289 38.189 38.460 0.030 0.000 0.989 208 Y HN 0.156 nan 8.280 nan 0.000 0.527 209 A N 0.280 123.121 122.820 0.034 0.000 1.883 209 A HA -0.232 4.088 4.320 0.000 0.000 0.217 209 A C 2.416 179.932 177.584 -0.114 0.000 1.186 209 A CA 1.914 53.912 52.037 -0.065 0.000 0.624 209 A CB -1.285 17.622 19.000 -0.154 0.000 0.822 209 A HN 0.432 nan 8.150 nan 0.000 0.444 210 A N -0.270 122.409 122.820 -0.234 0.000 1.883 210 A HA -0.092 4.228 4.320 0.000 0.000 0.217 210 A C 2.203 179.791 177.584 0.007 0.000 1.186 210 A CA 1.604 53.554 52.037 -0.146 0.000 0.624 210 A CB -0.676 18.182 19.000 -0.237 0.000 0.822 210 A HN 0.489 nan 8.150 nan 0.000 0.444 211 L N -0.642 120.615 121.223 0.057 0.000 2.012 211 L HA -0.189 4.151 4.340 0.000 0.000 0.210 211 L C 2.428 179.318 176.870 0.034 0.000 1.073 211 L CA 1.423 56.283 54.840 0.034 0.000 0.748 211 L CB -0.552 41.549 42.059 0.069 0.000 0.891 211 L HN 0.372 nan 8.230 nan 0.000 0.431 212 I N -0.269 120.336 120.570 0.059 0.000 2.567 212 I HA -0.280 3.890 4.170 0.000 0.000 0.257 212 I C 1.974 178.093 176.117 0.003 0.000 1.184 212 I CA 1.107 62.434 61.300 0.046 0.000 1.451 212 I CB -0.370 37.650 38.000 0.033 0.000 1.089 212 I HN 0.380 nan 8.210 nan 0.000 0.441 213 N N 0.600 119.295 118.700 -0.007 0.000 2.322 213 N HA 0.005 4.745 4.740 0.000 0.000 0.194 213 N C 1.192 176.705 175.510 0.006 0.000 1.126 213 N CA 0.769 53.815 53.050 -0.008 0.000 0.845 213 N CB 0.563 39.044 38.487 -0.012 0.000 0.976 213 N HN 0.440 nan 8.380 nan 0.000 0.475 214 G N 1.018 109.820 108.800 0.002 0.000 2.175 214 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 214 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 214 G C -0.358 174.539 174.900 -0.005 0.000 0.982 214 G CA -0.210 44.888 45.100 -0.002 0.000 0.641 214 G HN 0.446 nan 8.290 nan 0.000 0.527 215 E N 0.168 120.368 120.200 -0.000 0.000 2.134 215 E HA 0.573 4.923 4.350 0.000 0.000 0.278 215 E C 0.972 177.419 176.600 -0.254 0.000 0.959 215 E CA -0.672 55.734 56.400 0.009 0.000 0.783 215 E CB 0.607 30.401 29.700 0.157 0.000 1.095 215 E HN 0.568 nan 8.360 nan 0.000 0.399 216 R N 3.314 123.566 120.500 -0.412 0.000 2.544 216 R HA 0.087 4.427 4.340 0.000 0.000 0.426 216 R C 0.978 176.789 176.300 -0.815 0.000 0.943 216 R CA -0.395 55.198 56.100 -0.845 0.000 1.162 216 R CB -0.216 29.811 30.300 -0.454 0.000 1.588 216 R HN 0.670 nan 8.270 nan 0.000 0.563 217 W N 1.522 122.510 121.300 -0.521 0.000 2.421 217 W HA -0.112 4.548 4.660 -0.000 0.000 0.270 217 W C 0.464 176.815 176.519 -0.281 0.000 1.233 217 W CA 0.417 57.586 57.345 -0.293 0.000 1.226 217 W CB -0.638 28.752 29.460 -0.117 0.000 1.121 217 W HN 0.107 nan 8.180 nan 0.000 0.579 218 F N 1.005 120.390 119.950 -0.942 0.000 2.811 218 F HA 0.422 4.949 4.527 0.000 0.000 0.301 218 F C 0.379 175.891 175.800 -0.479 0.000 1.151 218 F CA -0.883 56.540 58.000 -0.962 0.000 1.412 218 F CB -1.451 36.675 39.000 -1.457 0.000 1.113 218 F HN -0.341 nan 8.300 nan 0.000 0.579 219 V N 2.296 121.859 119.914 -0.585 0.000 2.407 219 V HA 0.410 4.530 4.120 0.000 0.000 0.278 219 V C 0.518 176.492 176.094 -0.200 0.000 1.037 219 V CA 0.042 62.142 62.300 -0.333 0.000 0.900 219 V CB 0.985 32.567 31.823 -0.401 0.000 0.983 219 V HN 0.541 nan 8.190 nan 0.000 0.459 220 T N 1.189 115.664 114.554 -0.132 0.000 2.708 220 T HA 0.331 4.681 4.350 0.000 0.000 0.256 220 T C 0.759 175.411 174.700 -0.079 0.000 0.946 220 T CA -0.657 61.391 62.100 -0.087 0.000 1.039 220 T CB 0.979 69.812 68.868 -0.059 0.000 1.557 220 T HN 0.342 nan 8.240 nan 0.000 0.576 221 N N 0.575 119.239 118.700 -0.059 0.000 2.422 221 N HA 0.119 4.859 4.740 0.000 0.000 0.181 221 N C 0.214 175.692 175.510 -0.053 0.000 1.080 221 N CA 0.373 53.392 53.050 -0.051 0.000 0.893 221 N CB -0.175 38.289 38.487 -0.038 0.000 0.973 221 N HN 0.594 nan 8.380 nan 0.000 0.456 222 T N 0.353 114.871 114.554 -0.061 0.000 2.909 222 T HA 0.468 4.818 4.350 0.000 0.000 0.289 222 T C 0.271 174.922 174.700 -0.082 0.000 1.005 222 T CA -0.215 61.846 62.100 -0.065 0.000 1.084 222 T CB 1.700 70.528 68.868 -0.066 0.000 0.975 222 T HN -0.135 nan 8.240 nan 0.000 0.509 223 S N 1.374 117.028 115.700 -0.077 0.000 2.661 223 S HA 0.754 5.224 4.470 0.000 0.000 0.285 223 S C -1.044 173.506 174.600 -0.082 0.000 1.138 223 S CA -0.902 57.245 58.200 -0.087 0.000 0.855 223 S CB 1.932 65.092 63.200 -0.068 0.000 1.136 223 S HN 0.773 nan 8.310 nan 0.000 0.484 224 M N 2.446 121.994 119.600 -0.086 0.000 2.324 224 M HA 0.426 4.906 4.480 0.000 0.000 0.288 224 M C -0.443 175.840 176.300 -0.029 0.000 1.097 224 M CA -0.447 54.817 55.300 -0.061 0.000 0.928 224 M CB 1.813 34.361 32.600 -0.086 0.000 1.648 224 M HN 0.814 nan 8.290 nan 0.000 0.460 225 S N 3.138 118.839 115.700 0.002 0.000 2.584 225 S HA 0.115 4.585 4.470 0.000 0.000 0.270 225 S C 0.844 175.483 174.600 0.066 0.000 1.346 225 S CA -0.600 57.614 58.200 0.024 0.000 1.018 225 S CB 0.986 64.203 63.200 0.028 0.000 0.899 225 S HN 0.848 nan 8.310 nan 0.000 0.542 226 L N 1.795 123.059 121.223 0.068 0.000 1.989 226 L HA -0.132 4.208 4.340 0.000 0.000 0.211 226 L C 2.693 179.654 176.870 0.151 0.000 1.071 226 L CA 2.588 57.496 54.840 0.113 0.000 0.749 226 L CB -1.375 40.740 42.059 0.094 0.000 0.890 226 L HN 1.005 nan 8.230 nan 0.000 0.431 227 E N -1.560 118.703 120.200 0.104 0.000 2.153 227 E HA -0.177 4.173 4.350 0.000 0.000 0.194 227 E C 1.913 178.571 176.600 0.096 0.000 0.988 227 E CA 1.442 57.899 56.400 0.094 0.000 0.811 227 E CB -0.476 29.263 29.700 0.066 0.000 0.746 227 E HN 0.518 nan 8.360 nan 0.000 0.466 228 S N 0.307 116.062 115.700 0.092 0.000 2.371 228 S HA -0.139 4.331 4.470 0.000 0.000 0.224 228 S C 1.615 176.281 174.600 0.111 0.000 1.029 228 S CA 1.024 59.273 58.200 0.083 0.000 0.978 228 S CB -0.514 62.718 63.200 0.053 0.000 0.833 228 S HN 0.441 nan 8.310 nan 0.000 0.466 229 Y N 3.331 123.652 120.300 0.035 0.000 2.165 229 Y HA -0.174 4.376 4.550 0.000 0.000 0.286 229 Y C 2.029 178.046 175.900 0.194 0.000 1.155 229 Y CA 1.509 59.642 58.100 0.055 0.000 1.164 229 Y CB -0.504 37.942 38.460 -0.023 0.000 0.978 229 Y HN 0.176 nan 8.280 nan 0.000 0.513 230 N N -0.363 118.411 118.700 0.123 0.000 2.120 230 N HA -0.168 4.572 4.740 0.000 0.000 0.188 230 N C 1.976 177.496 175.510 0.016 0.000 1.024 230 N CA 2.272 55.365 53.050 0.072 0.000 0.852 230 N CB -0.996 37.573 38.487 0.136 0.000 1.003 230 N HN 0.621 nan 8.380 nan 0.000 0.424 231 T N -2.232 112.351 114.554 0.047 0.000 2.720 231 T HA -0.195 4.155 4.350 0.000 0.000 0.268 231 T C 1.791 176.506 174.700 0.025 0.000 1.037 231 T CA 1.089 63.210 62.100 0.036 0.000 1.144 231 T CB -0.815 68.085 68.868 0.053 0.000 0.864 231 T HN 0.452 nan 8.240 nan 0.000 0.444 232 W N 2.261 123.457 121.300 -0.173 0.000 2.388 232 W HA 0.188 4.848 4.660 0.000 0.000 0.294 232 W C 2.570 178.945 176.519 -0.240 0.000 1.212 232 W CA 1.068 58.291 57.345 -0.204 0.000 1.271 232 W CB -0.445 28.860 29.460 -0.258 0.000 1.126 232 W HN 0.348 nan 8.180 nan 0.000 0.535 233 A N 0.702 123.397 122.820 -0.209 0.000 1.933 233 A HA -0.188 4.132 4.320 0.000 0.000 0.218 233 A C 1.948 179.391 177.584 -0.234 0.000 1.175 233 A CA 1.644 53.495 52.037 -0.310 0.000 0.628 233 A CB -0.659 18.264 19.000 -0.129 0.000 0.814 233 A HN 0.163 nan 8.150 nan 0.000 0.444 234 K N -0.295 120.013 120.400 -0.153 0.000 2.280 234 K HA -0.054 4.266 4.320 0.000 0.000 0.202 234 K C 0.858 177.367 176.600 -0.152 0.000 1.047 234 K CA 1.455 57.679 56.287 -0.105 0.000 0.942 234 K CB -0.526 31.939 32.500 -0.058 0.000 0.739 234 K HN 0.467 nan 8.250 nan 0.000 0.457 235 T N 0.524 114.924 114.554 -0.258 0.000 3.129 235 T HA 0.168 4.518 4.350 0.000 0.000 0.267 235 T C 0.603 175.083 174.700 -0.367 0.000 1.018 235 T CA -0.206 61.739 62.100 -0.257 0.000 0.903 235 T CB 0.170 68.906 68.868 -0.221 0.000 1.067 235 T HN 0.127 nan 8.240 nan 0.000 0.549 236 N N 0.761 119.174 118.700 -0.479 0.000 2.184 236 N HA 0.108 4.848 4.740 0.000 0.000 0.234 236 N C -0.337 175.105 175.510 -0.113 0.000 1.282 236 N CA 0.021 52.788 53.050 -0.473 0.000 0.877 236 N CB 1.086 38.817 38.487 -1.260 0.000 1.184 236 N HN 0.007 nan 8.380 nan 0.000 0.510 237 S N 0.455 116.096 115.700 -0.099 0.000 3.812 237 S HA -0.175 4.295 4.470 0.000 0.000 0.341 237 S C -0.639 173.888 174.600 -0.121 0.000 1.057 237 S CA 0.576 58.727 58.200 -0.083 0.000 1.015 237 S CB -1.626 61.507 63.200 -0.113 0.000 0.893 237 S HN 0.357 nan 8.310 nan 0.000 0.476 238 F N 0.894 120.785 119.950 -0.098 0.000 2.565 238 F HA 0.522 5.049 4.527 -0.000 0.000 0.313 238 F C 0.906 176.728 175.800 0.038 0.000 1.091 238 F CA -0.262 57.754 58.000 0.025 0.000 0.915 238 F CB 1.503 40.581 39.000 0.130 0.000 1.208 238 F HN 0.129 nan 8.300 nan 0.000 0.453 239 T N -1.254 113.457 114.554 0.261 0.000 2.726 239 T HA 0.314 4.664 4.350 0.000 0.000 0.294 239 T C -0.010 174.845 174.700 0.258 0.000 1.013 239 T CA -0.845 61.373 62.100 0.197 0.000 0.996 239 T CB 0.601 69.569 68.868 0.166 0.000 1.016 239 T HN 0.561 nan 8.240 nan 0.000 0.529 240 E N -0.030 120.288 120.200 0.197 0.000 2.366 240 E HA 0.296 4.646 4.350 0.000 0.000 0.266 240 E C -0.487 176.276 176.600 0.271 0.000 1.051 240 E CA -0.730 55.802 56.400 0.219 0.000 0.884 240 E CB 0.707 30.496 29.700 0.150 0.000 1.006 240 E HN 0.437 nan 8.360 nan 0.000 0.417 241 L N 2.744 124.163 121.223 0.327 0.000 2.367 241 L HA -0.019 4.321 4.340 0.000 0.000 0.275 241 L C 1.318 178.323 176.870 0.225 0.000 1.129 241 L CA 0.584 55.597 54.840 0.289 0.000 0.839 241 L CB 0.999 43.205 42.059 0.245 0.000 1.133 241 L HN 0.666 nan 8.230 nan 0.000 0.453 242 S N 2.374 118.199 115.700 0.209 0.000 2.353 242 S HA -0.050 4.420 4.470 0.000 0.000 0.222 242 S C 0.805 175.485 174.600 0.132 0.000 1.035 242 S CA 0.814 59.100 58.200 0.143 0.000 1.025 242 S CB -0.358 62.905 63.200 0.105 0.000 0.902 242 S HN 0.850 nan 8.310 nan 0.000 0.440 243 S N -1.259 114.542 115.700 0.169 0.000 2.614 243 S HA 0.381 4.851 4.470 0.000 0.000 0.280 243 S C 0.332 175.075 174.600 0.238 0.000 1.111 243 S CA 0.003 58.291 58.200 0.147 0.000 0.847 243 S CB 0.755 63.998 63.200 0.071 0.000 1.079 243 S HN 0.602 nan 8.310 nan 0.000 0.452 244 T N -0.217 114.466 114.554 0.215 0.000 3.088 244 T HA 0.113 4.463 4.350 0.000 0.000 0.259 244 T C 0.820 175.661 174.700 0.235 0.000 1.122 244 T CA 1.162 63.447 62.100 0.309 0.000 1.095 244 T CB -0.414 68.559 68.868 0.175 0.000 0.930 244 T HN 0.520 nan 8.240 nan 0.000 0.508 245 D N 2.261 122.716 120.400 0.091 0.000 2.178 245 D HA 0.057 4.697 4.640 0.000 0.000 0.202 245 D C 2.332 178.580 176.300 -0.087 0.000 0.974 245 D CA 1.265 55.272 54.000 0.011 0.000 0.841 245 D CB -0.561 40.234 40.800 -0.009 0.000 0.953 245 D HN 0.591 nan 8.370 nan 0.000 0.478 246 A N -0.122 122.557 122.820 -0.234 0.000 2.131 246 A HA -0.132 4.188 4.320 0.000 0.000 0.220 246 A C 1.322 178.500 177.584 -0.676 0.000 1.158 246 A CA 0.881 52.604 52.037 -0.524 0.000 0.665 246 A CB -0.679 17.852 19.000 -0.782 0.000 0.795 246 A HN 0.230 nan 8.150 nan 0.000 0.460 247 F N -1.788 118.147 119.950 -0.026 0.000 2.661 247 F HA 0.213 4.740 4.527 -0.000 0.000 0.306 247 F C 2.161 177.846 175.800 -0.191 0.000 1.094 247 F CA 0.323 58.259 58.000 -0.107 0.000 1.254 247 F CB -0.186 38.817 39.000 0.006 0.000 1.040 247 F HN 0.134 nan 8.300 nan 0.000 0.562 248 S N 1.042 116.742 115.700 0.000 0.000 2.368 248 S HA -0.282 4.188 4.470 0.000 0.000 0.226 248 S C 2.283 176.825 174.600 -0.096 0.000 1.044 248 S CA 1.782 59.963 58.200 -0.032 0.000 1.062 248 S CB -0.247 62.935 63.200 -0.030 0.000 0.931 248 S HN 0.501 nan 8.310 nan 0.000 0.440 249 M N 0.402 119.930 119.600 -0.120 0.000 2.108 249 M HA -0.097 4.383 4.480 0.000 0.000 0.261 249 M C 1.915 178.094 176.300 -0.200 0.000 1.066 249 M CA 1.569 56.779 55.300 -0.151 0.000 1.107 249 M CB -0.376 32.136 32.600 -0.147 0.000 1.356 249 M HN 0.408 nan 8.290 nan 0.000 0.406 250 L N -0.284 120.776 121.223 -0.271 0.000 2.093 250 L HA -0.133 4.207 4.340 0.000 0.000 0.208 250 L C 2.720 179.268 176.870 -0.536 0.000 1.085 250 L CA 1.076 55.647 54.840 -0.449 0.000 0.755 250 L CB -0.968 40.630 42.059 -0.768 0.000 0.904 250 L HN 0.340 nan 8.230 nan 0.000 0.435 251 A N 0.135 122.683 122.820 -0.454 0.000 1.898 251 A HA -0.109 4.211 4.320 0.000 0.000 0.216 251 A C 2.541 180.097 177.584 -0.046 0.000 1.181 251 A CA 1.592 53.556 52.037 -0.122 0.000 0.620 251 A CB -0.638 18.368 19.000 0.009 0.000 0.819 251 A HN 0.373 nan 8.150 nan 0.000 0.442 252 A N -0.411 122.359 122.820 -0.083 0.000 1.930 252 A HA -0.112 4.208 4.320 0.000 0.000 0.217 252 A C 2.125 179.673 177.584 -0.060 0.000 1.175 252 A CA 1.651 53.651 52.037 -0.062 0.000 0.627 252 A CB -0.304 18.649 19.000 -0.078 0.000 0.815 252 A HN 0.360 nan 8.150 nan 0.000 0.443 253 K N -0.401 119.948 120.400 -0.084 0.000 2.025 253 K HA -0.096 4.224 4.320 0.000 0.000 0.207 253 K C 2.164 178.773 176.600 0.015 0.000 1.049 253 K CA 1.924 58.179 56.287 -0.054 0.000 0.933 253 K CB -0.767 31.694 32.500 -0.066 0.000 0.714 253 K HN 0.708 nan 8.250 nan 0.000 0.438 254 T N -2.999 111.583 114.554 0.046 0.000 3.067 254 T HA 0.139 4.489 4.350 0.000 0.000 0.257 254 T C 1.343 176.079 174.700 0.059 0.000 1.105 254 T CA 0.797 62.949 62.100 0.086 0.000 1.104 254 T CB 0.170 69.152 68.868 0.190 0.000 0.925 254 T HN 0.336 nan 8.240 nan 0.000 0.498 255 G N 1.270 110.097 108.800 0.045 0.000 2.153 255 G HA2 -0.199 3.761 3.960 0.000 0.000 0.252 255 G HA3 -0.199 3.761 3.960 0.000 0.000 0.252 255 G C -0.243 174.679 174.900 0.036 0.000 0.994 255 G CA -0.008 45.108 45.100 0.027 0.000 0.698 255 G HN 0.639 nan 8.290 nan 0.000 0.521 256 Q N 0.602 120.457 119.800 0.091 0.000 2.331 256 Q HA 0.571 4.911 4.340 0.000 0.000 0.267 256 Q C 0.530 176.611 176.000 0.135 0.000 1.006 256 Q CA 0.117 55.966 55.803 0.076 0.000 0.818 256 Q CB 1.795 30.559 28.738 0.043 0.000 1.276 256 Q HN 0.724 nan 8.270 nan 0.000 0.450 257 S N 0.200 115.933 115.700 0.055 0.000 2.584 257 S HA 0.189 4.659 4.470 0.000 0.000 0.270 257 S C 1.279 175.906 174.600 0.045 0.000 1.346 257 S CA -0.587 57.649 58.200 0.061 0.000 1.018 257 S CB 0.713 63.918 63.200 0.009 0.000 0.899 257 S HN 0.363 nan 8.310 nan 0.000 0.542 258 V N 1.858 121.810 119.914 0.063 0.000 2.358 258 V HA -0.119 4.001 4.120 0.000 0.000 0.246 258 V C 2.597 178.595 176.094 -0.161 0.000 1.047 258 V CA 2.220 64.491 62.300 -0.048 0.000 1.035 258 V CB -1.381 30.431 31.823 -0.019 0.000 0.658 258 V HN 0.875 nan 8.190 nan 0.000 0.452 259 E N 0.116 120.257 120.200 -0.097 0.000 2.130 259 E HA -0.215 4.135 4.350 0.000 0.000 0.196 259 E C 2.251 178.764 176.600 -0.146 0.000 0.998 259 E CA 1.091 57.424 56.400 -0.111 0.000 0.806 259 E CB -0.293 29.372 29.700 -0.058 0.000 0.738 259 E HN 0.369 nan 8.360 nan 0.000 0.459 260 K N 0.097 120.417 120.400 -0.134 0.000 2.057 260 K HA -0.062 4.258 4.320 0.000 0.000 0.207 260 K C 2.111 178.586 176.600 -0.208 0.000 1.049 260 K CA 0.948 57.146 56.287 -0.148 0.000 0.931 260 K CB -0.367 32.058 32.500 -0.124 0.000 0.714 260 K HN 0.247 nan 8.250 nan 0.000 0.440 261 L N 0.674 121.729 121.223 -0.280 0.000 2.217 261 L HA -0.082 4.258 4.340 0.000 0.000 0.211 261 L C 2.370 178.996 176.870 -0.406 0.000 1.107 261 L CA 0.467 55.088 54.840 -0.365 0.000 0.783 261 L CB -0.394 41.343 42.059 -0.537 0.000 0.919 261 L HN 0.096 nan 8.230 nan 0.000 0.442 262 L N -0.213 120.754 121.223 -0.428 0.000 2.083 262 L HA -0.248 4.092 4.340 0.000 0.000 0.209 262 L C 2.422 179.070 176.870 -0.369 0.000 1.083 262 L CA 1.443 55.952 54.840 -0.552 0.000 0.752 262 L CB -0.563 41.185 42.059 -0.518 0.000 0.899 262 L HN 0.400 nan 8.230 nan 0.000 0.433 263 D N -0.489 119.741 120.400 -0.283 0.000 2.149 263 D HA -0.141 4.499 4.640 0.000 0.000 0.201 263 D C 2.093 178.233 176.300 -0.266 0.000 0.972 263 D CA 1.152 54.997 54.000 -0.258 0.000 0.835 263 D CB 0.382 41.071 40.800 -0.184 0.000 0.966 263 D HN 0.196 nan 8.370 nan 0.000 0.476 264 S N 0.419 115.967 115.700 -0.254 0.000 2.370 264 S HA -0.130 4.340 4.470 0.000 0.000 0.226 264 S C 2.168 176.594 174.600 -0.290 0.000 1.033 264 S CA 0.585 58.640 58.200 -0.243 0.000 1.011 264 S CB -0.136 62.934 63.200 -0.217 0.000 0.852 264 S HN 0.342 nan 8.310 nan 0.000 0.457 265 I N 1.101 121.476 120.570 -0.326 0.000 2.099 265 I HA -0.200 3.970 4.170 0.000 0.000 0.239 265 I C 2.216 178.154 176.117 -0.298 0.000 1.066 265 I CA 1.194 62.321 61.300 -0.289 0.000 1.324 265 I CB -0.740 37.076 38.000 -0.307 0.000 1.037 265 I HN 0.152 nan 8.210 nan 0.000 0.401 266 V N 0.843 120.443 119.914 -0.523 0.000 2.317 266 V HA -0.321 3.799 4.120 0.000 0.000 0.251 266 V C 2.549 178.520 176.094 -0.204 0.000 1.065 266 V CA 1.978 63.899 62.300 -0.632 0.000 1.049 266 V CB -0.870 30.382 31.823 -0.952 0.000 0.651 266 V HN 0.396 nan 8.190 nan 0.000 0.450 267 R N -0.661 119.735 120.500 -0.173 0.000 2.075 267 R HA 0.048 4.388 4.340 0.000 0.000 0.226 267 R C 2.279 178.578 176.300 -0.001 0.000 1.114 267 R CA 1.062 57.125 56.100 -0.063 0.000 0.972 267 R CB -0.302 29.956 30.300 -0.070 0.000 0.869 267 R HN 0.415 nan 8.270 nan 0.000 0.437 268 L N 0.837 122.019 121.223 -0.068 0.000 2.201 268 L HA -0.129 4.211 4.340 0.000 0.000 0.212 268 L C 2.070 179.076 176.870 0.226 0.000 1.105 268 L CA 0.903 55.715 54.840 -0.046 0.000 0.775 268 L CB -0.451 41.411 42.059 -0.329 0.000 0.913 268 L HN 0.212 nan 8.230 nan 0.000 0.440 269 N N 0.464 119.282 118.700 0.196 0.000 2.289 269 N HA -0.189 4.551 4.740 0.000 0.000 0.184 269 N C 1.699 177.383 175.510 0.291 0.000 1.016 269 N CA 1.284 54.525 53.050 0.318 0.000 0.872 269 N CB 0.125 38.840 38.487 0.380 0.000 0.973 269 N HN 0.238 nan 8.380 nan 0.000 0.433 270 K N -1.513 119.024 120.400 0.229 0.000 2.098 270 K HA 0.218 4.538 4.320 0.000 0.000 0.203 270 K C 0.480 177.209 176.600 0.214 0.000 1.051 270 K CA 0.872 57.277 56.287 0.197 0.000 0.957 270 K CB 0.196 32.785 32.500 0.149 0.000 0.738 270 K HN 0.223 nan 8.250 nan 0.000 0.447 271 G N -0.550 108.413 108.800 0.271 0.000 2.429 271 G HA2 0.229 4.189 3.960 0.000 0.000 0.300 271 G HA3 0.229 4.189 3.960 0.000 0.000 0.300 271 G C -0.919 174.257 174.900 0.461 0.000 1.598 271 G CA -0.852 44.451 45.100 0.338 0.000 0.863 271 G HN -0.045 nan 8.290 nan 0.000 0.614 272 F N 1.481 121.549 119.950 0.197 0.000 2.797 272 F HA 0.308 4.835 4.527 -0.000 0.000 0.302 272 F C 2.171 178.042 175.800 0.119 0.000 1.130 272 F CA 0.409 58.582 58.000 0.288 0.000 1.387 272 F CB 0.358 39.533 39.000 0.291 0.000 1.107 272 F HN 1.154 nan 8.300 nan 0.000 0.577 273 G N 0.427 109.369 108.800 0.237 0.000 2.258 273 G HA2 -0.133 3.827 3.960 0.000 0.000 0.274 273 G HA3 -0.133 3.827 3.960 0.000 0.000 0.274 273 G C 1.374 176.287 174.900 0.021 0.000 1.021 273 G CA 0.409 45.562 45.100 0.088 0.000 0.798 273 G HN 1.181 nan 8.290 nan 0.000 0.507 274 G N -2.002 106.843 108.800 0.075 0.000 2.159 274 G HA2 -0.270 3.690 3.960 0.000 0.000 0.256 274 G HA3 -0.270 3.690 3.960 0.000 0.000 0.256 274 G C 0.518 175.400 174.900 -0.029 0.000 0.977 274 G CA 1.124 46.236 45.100 0.021 0.000 0.652 274 G HN 0.963 nan 8.290 nan 0.000 0.531 275 R N -0.184 120.274 120.500 -0.070 0.000 2.705 275 R HA 0.759 5.099 4.340 0.000 0.000 0.246 275 R C 0.415 176.835 176.300 0.200 0.000 1.142 275 R CA 0.145 56.113 56.100 -0.221 0.000 1.114 275 R CB 1.049 30.724 30.300 -1.043 0.000 1.256 275 R HN 0.415 nan 8.270 nan 0.000 0.536 276 T N -2.162 112.557 114.554 0.275 0.000 2.901 276 T HA 0.648 4.998 4.350 0.000 0.000 0.293 276 T C -0.238 174.922 174.700 0.767 0.000 1.084 276 T CA -0.805 61.625 62.100 0.551 0.000 1.008 276 T CB 1.240 70.285 68.868 0.295 0.000 1.170 276 T HN 0.377 nan 8.240 nan 0.000 0.509 277 I N 2.252 123.263 120.570 0.734 0.000 2.439 277 I HA 0.346 4.516 4.170 0.000 0.000 0.283 277 I C 0.000 176.408 176.117 0.485 0.000 1.023 277 I CA -1.013 60.606 61.300 0.531 0.000 1.100 277 I CB 1.457 39.638 38.000 0.302 0.000 1.238 277 I HN 0.772 nan 8.210 nan 0.000 0.445 278 L N 5.324 126.738 121.223 0.319 0.000 3.717 278 L HA -0.350 3.990 4.340 0.000 0.000 0.414 278 L C 1.021 178.082 176.870 0.317 0.000 1.228 278 L CA 0.601 55.632 54.840 0.318 0.000 0.918 278 L CB -1.594 40.698 42.059 0.389 0.000 1.865 278 L HN 0.985 nan 8.230 nan 0.000 0.922 279 S N -3.942 111.887 115.700 0.216 0.000 2.691 279 S HA -0.245 4.225 4.470 0.000 0.000 0.262 279 S C 0.305 174.892 174.600 -0.021 0.000 1.284 279 S CA 1.646 59.872 58.200 0.043 0.000 1.372 279 S CB -0.944 62.194 63.200 -0.103 0.000 1.693 279 S HN 0.539 nan 8.310 nan 0.000 0.647 280 Y N 0.609 121.045 120.300 0.228 0.000 2.307 280 Y HA 0.531 5.081 4.550 -0.000 0.000 0.324 280 Y C 1.628 177.589 175.900 0.102 0.000 1.238 280 Y CA 0.373 58.565 58.100 0.154 0.000 1.280 280 Y CB 0.605 39.172 38.460 0.177 0.000 1.248 280 Y HN 0.115 nan 8.280 nan 0.000 0.508 281 G N 0.025 108.846 108.800 0.036 0.000 3.126 281 G HA2 0.286 4.246 3.960 0.000 0.000 0.224 281 G HA3 0.286 4.246 3.960 0.000 0.000 0.224 281 G C -0.363 173.953 174.900 -0.972 0.000 1.142 281 G CA 0.286 45.214 45.100 -0.286 0.000 0.759 281 G HN 0.538 nan 8.290 nan 0.000 0.550 282 S N -0.927 114.355 115.700 -0.697 0.000 2.625 282 S HA 0.613 5.083 4.470 0.000 0.000 0.271 282 S C -0.676 173.903 174.600 -0.034 0.000 1.161 282 S CA -0.886 56.920 58.200 -0.656 0.000 0.820 282 S CB 1.327 64.374 63.200 -0.255 0.000 1.137 282 S HN 0.010 nan 8.310 nan 0.000 0.470 283 L N 1.039 122.408 121.223 0.242 0.000 2.490 283 L HA 0.294 4.634 4.340 0.000 0.000 0.274 283 L C 0.178 176.956 176.870 -0.152 0.000 1.201 283 L CA -0.406 54.565 54.840 0.219 0.000 0.869 283 L CB 0.371 42.639 42.059 0.349 0.000 1.123 283 L HN 0.863 nan 8.230 nan 0.000 0.484 284 C N 4.213 123.154 119.300 -0.598 0.000 2.322 284 C HA 0.407 4.867 4.460 0.000 0.000 0.324 284 C C 0.452 175.210 174.990 -0.386 0.000 1.284 284 C CA -0.644 57.941 59.018 -0.723 0.000 1.606 284 C CB 0.517 27.404 27.740 -1.422 0.000 2.251 284 C HN 0.915 nan 8.230 nan 0.000 0.502 285 D N 3.200 123.486 120.400 -0.189 0.000 2.696 285 D HA 0.092 4.732 4.640 0.000 0.000 0.269 285 D C 0.630 176.896 176.300 -0.056 0.000 1.319 285 D CA -0.025 53.947 54.000 -0.046 0.000 0.826 285 D CB -0.087 40.704 40.800 -0.014 0.000 1.086 285 D HN 0.778 nan 8.370 nan 0.000 0.481 286 E N -0.257 119.871 120.200 -0.119 0.000 2.452 286 E HA 0.098 4.448 4.350 0.000 0.000 0.197 286 E C -0.292 176.094 176.600 -0.357 0.000 1.022 286 E CA 0.113 56.350 56.400 -0.271 0.000 0.890 286 E CB 0.445 29.883 29.700 -0.437 0.000 0.918 286 E HN 0.259 nan 8.360 nan 0.000 0.496 287 F N 1.616 121.551 119.950 -0.024 0.000 2.436 287 F HA 0.172 4.699 4.527 0.000 0.000 0.340 287 F C 1.071 176.916 175.800 0.074 0.000 1.113 287 F CA -0.947 57.074 58.000 0.034 0.000 1.022 287 F CB 1.314 40.360 39.000 0.076 0.000 1.128 287 F HN -0.261 nan 8.300 nan 0.000 0.466 288 T N 0.001 114.687 114.554 0.220 0.000 2.847 288 T HA 0.321 4.671 4.350 0.000 0.000 0.279 288 T C -2.126 172.694 174.700 0.199 0.000 0.984 288 T CA -1.904 60.301 62.100 0.174 0.000 0.988 288 T CB 1.653 70.580 68.868 0.099 0.000 1.040 288 T HN 0.244 nan 8.240 nan 0.000 0.528 289 P HA -0.059 nan 4.420 nan 0.000 0.215 289 P C 1.692 179.045 177.300 0.089 0.000 1.157 289 P CA 1.259 64.439 63.100 0.134 0.000 0.868 289 P CB -0.274 31.392 31.700 -0.057 0.000 0.788 290 T N -0.563 114.021 114.554 0.050 0.000 2.684 290 T HA -0.211 4.139 4.350 0.000 0.000 0.267 290 T C 1.726 176.477 174.700 0.086 0.000 1.036 290 T CA 1.496 63.625 62.100 0.048 0.000 1.148 290 T CB -0.769 68.116 68.868 0.028 0.000 0.863 290 T HN 0.292 nan 8.240 nan 0.000 0.436 291 E N 0.186 120.453 120.200 0.113 0.000 2.058 291 E HA -0.147 4.203 4.350 0.000 0.000 0.194 291 E C 2.230 178.930 176.600 0.166 0.000 0.997 291 E CA 1.193 57.683 56.400 0.150 0.000 0.801 291 E CB -0.097 29.721 29.700 0.196 0.000 0.746 291 E HN 0.249 nan 8.360 nan 0.000 0.450 292 V N 1.014 121.032 119.914 0.174 0.000 2.307 292 V HA -0.266 3.854 4.120 0.000 0.000 0.245 292 V C 2.300 178.448 176.094 0.090 0.000 1.045 292 V CA 1.657 64.026 62.300 0.115 0.000 1.024 292 V CB -0.392 31.511 31.823 0.134 0.000 0.651 292 V HN 0.326 nan 8.190 nan 0.000 0.449 293 I N -0.423 120.224 120.570 0.128 0.000 2.127 293 I HA -0.283 3.887 4.170 0.000 0.000 0.241 293 I C 2.798 179.012 176.117 0.162 0.000 1.075 293 I CA 1.772 63.183 61.300 0.185 0.000 1.334 293 I CB -0.486 37.594 38.000 0.134 0.000 1.040 293 I HN 0.204 nan 8.210 nan 0.000 0.405 294 R N 0.218 120.783 120.500 0.108 0.000 2.091 294 R HA -0.241 4.099 4.340 0.000 0.000 0.238 294 R C 2.310 178.644 176.300 0.057 0.000 1.136 294 R CA 1.662 57.814 56.100 0.087 0.000 0.959 294 R CB -0.381 29.963 30.300 0.073 0.000 0.856 294 R HN 0.481 nan 8.270 nan 0.000 0.437 295 Q N -0.243 119.582 119.800 0.041 0.000 2.297 295 Q HA -0.060 4.280 4.340 0.000 0.000 0.204 295 Q C 1.445 177.393 176.000 -0.086 0.000 0.962 295 Q CA 0.897 56.704 55.803 0.006 0.000 0.879 295 Q CB 0.372 29.133 28.738 0.039 0.000 0.947 295 Q HN 0.184 nan 8.270 nan 0.000 0.462 296 M N -1.236 118.254 119.600 -0.184 0.000 2.465 296 M HA 0.079 4.559 4.480 0.000 0.000 0.249 296 M C 0.115 175.942 176.300 -0.788 0.000 1.130 296 M CA 0.754 55.751 55.300 -0.505 0.000 1.067 296 M CB 0.321 32.505 32.600 -0.694 0.000 1.394 296 M HN 0.238 nan 8.290 nan 0.000 0.483 297 Y N -0.425 119.883 120.300 0.013 0.000 2.729 297 Y HA 0.468 5.018 4.550 -0.000 0.000 0.266 297 Y C 1.170 177.076 175.900 0.009 0.000 1.064 297 Y CA -0.070 58.034 58.100 0.007 0.000 1.251 297 Y CB 0.492 38.951 38.460 -0.001 0.000 1.379 297 Y HN 0.290 nan 8.280 nan 0.000 0.569 298 G N 0.734 109.604 108.800 0.117 0.000 2.712 298 G HA2 -0.155 3.805 3.960 0.000 0.000 0.683 298 G HA3 -0.155 3.805 3.960 0.000 0.000 0.683 298 G C -0.631 174.318 174.900 0.082 0.000 1.320 298 G CA -0.864 44.286 45.100 0.083 0.000 0.847 298 G HN 0.050 nan 8.290 nan 0.000 0.553 299 V N 0.757 120.705 119.914 0.057 0.000 2.953 299 V HA -0.016 4.104 4.120 0.000 0.000 0.304 299 V C 1.514 177.633 176.094 0.042 0.000 1.138 299 V CA 0.933 63.261 62.300 0.047 0.000 1.266 299 V CB 0.448 32.292 31.823 0.035 0.000 0.923 299 V HN 0.674 nan 8.190 nan 0.000 0.505 300 N N 4.183 122.903 118.700 0.032 0.000 2.429 300 N HA 0.092 4.832 4.740 0.000 0.000 0.298 300 N C -0.401 175.116 175.510 0.011 0.000 1.256 300 N CA -0.219 52.842 53.050 0.018 0.000 1.090 300 N CB 0.030 38.523 38.487 0.010 0.000 1.477 300 N HN 0.431 nan 8.380 nan 0.000 0.491 301 L N 0.000 121.230 121.223 0.011 0.000 2.949 301 L HA 0.000 4.340 4.340 0.000 0.000 0.249 301 L CA 0.000 54.844 54.840 0.006 0.000 0.813 301 L CB 0.000 42.067 42.059 0.013 0.000 0.961 301 L HN 0.000 nan 8.230 nan 0.000 0.502