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 3e6h_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHSLRYFVTA VSRPGFGEPR YMEVGYVDNT EFVRFDSDAE NPRYEPRARW DATA SEQUENCE IEQEGPEYWE RETRRAKGNE QSFRVDLRTA LRYYNQSAGG SHTLQWMAGc DATA SEQUENCE DVESDGRLLR GYWQFAYDGC DYIALNEDLK TWTAADMAAQ ITRRKWEQAG DATA SEQUENCE AAERDRAYLE GEcVEWLRRY LKNGNATLLR TDPPKAHVTH HRRPEGDVTL DATA SEQUENCE RcWALGFYPA DITLTWQLNG EELTQEMELV ETRPARDGTF QKWASVVVPL DATA SEQUENCE GKEQKYTcHV EHEGLPEPLT LRWG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.344 174.600 -0.427 0.000 1.055 2 S CA 0.000 58.061 58.200 -0.232 0.000 1.107 2 S CB 0.000 63.139 63.200 -0.103 0.000 0.593 3 H N 0.950 120.045 119.070 0.042 0.000 2.946 3 H HA 0.771 5.320 4.556 -0.012 0.000 0.365 3 H C -0.640 174.742 175.328 0.090 0.000 1.197 3 H CA -0.333 55.749 56.048 0.057 0.000 1.131 3 H CB 1.882 31.671 29.762 0.046 0.000 1.849 3 H HN 0.824 nan 8.280 nan 0.000 0.555 4 S N 1.146 117.001 115.700 0.259 0.000 2.569 4 S HA 0.558 5.030 4.470 0.003 0.000 0.280 4 S C -1.457 173.292 174.600 0.249 0.000 1.111 4 S CA -0.879 57.458 58.200 0.229 0.000 0.887 4 S CB 2.350 65.667 63.200 0.194 0.000 1.095 4 S HN 0.342 nan 8.310 nan 0.000 0.476 5 L N 1.772 123.160 121.223 0.275 0.000 2.372 5 L HA 0.725 5.067 4.340 0.003 0.000 0.274 5 L C -0.821 176.246 176.870 0.328 0.000 0.988 5 L CA -0.268 54.777 54.840 0.341 0.000 0.833 5 L CB 1.227 43.542 42.059 0.426 0.000 1.236 5 L HN 0.922 nan 8.230 nan 0.000 0.410 6 R N 4.121 124.775 120.500 0.256 0.000 2.651 6 R HA 0.576 4.917 4.340 0.003 0.000 0.278 6 R C -1.799 174.482 176.300 -0.031 0.000 1.010 6 R CA -0.732 55.441 56.100 0.121 0.000 0.896 6 R CB 2.243 32.541 30.300 -0.003 0.000 1.211 6 R HN 0.453 nan 8.270 nan 0.000 0.456 7 Y N 1.384 121.591 120.300 -0.155 0.000 2.376 7 Y HA 0.456 5.007 4.550 0.001 0.000 0.340 7 Y C -0.694 174.929 175.900 -0.462 0.000 0.965 7 Y CA -0.748 57.271 58.100 -0.136 0.000 1.078 7 Y CB 1.396 39.724 38.460 -0.219 0.000 1.193 7 Y HN 0.388 nan 8.280 nan 0.000 0.452 8 F N 2.746 122.693 119.950 -0.005 0.000 2.402 8 F HA 0.618 5.145 4.527 0.001 0.000 0.355 8 F C -0.451 175.295 175.800 -0.090 0.000 1.123 8 F CA -1.108 56.852 58.000 -0.065 0.000 1.021 8 F CB 1.181 40.175 39.000 -0.010 0.000 1.160 8 F HN 0.066 nan 8.300 nan 0.000 0.451 9 V N 2.490 122.391 119.914 -0.022 0.000 2.555 9 V HA 0.688 4.810 4.120 0.003 0.000 0.302 9 V C -0.317 175.695 176.094 -0.136 0.000 1.038 9 V CA -0.540 61.690 62.300 -0.117 0.000 0.887 9 V CB 2.223 34.035 31.823 -0.018 0.000 0.991 9 V HN 0.783 nan 8.190 nan 0.000 0.434 10 T N 3.204 117.576 114.554 -0.303 0.000 2.921 10 T HA 0.747 5.098 4.350 0.003 0.000 0.297 10 T C -0.571 173.979 174.700 -0.250 0.000 1.013 10 T CA -0.416 61.569 62.100 -0.191 0.000 0.990 10 T CB 1.769 70.587 68.868 -0.084 0.000 1.023 10 T HN 0.958 nan 8.240 nan 0.000 0.447 11 A N 2.561 125.343 122.820 -0.063 0.000 2.335 11 A HA 0.773 5.094 4.320 0.003 0.000 0.304 11 A C -0.836 176.837 177.584 0.148 0.000 1.118 11 A CA -0.664 51.440 52.037 0.112 0.000 0.757 11 A CB 0.885 20.039 19.000 0.257 0.000 1.188 11 A HN 0.690 nan 8.150 nan 0.000 0.460 12 V N 2.738 122.727 119.914 0.125 0.000 2.443 12 V HA 0.501 4.622 4.120 0.003 0.000 0.293 12 V C 0.558 176.723 176.094 0.119 0.000 1.021 12 V CA -0.478 61.885 62.300 0.105 0.000 0.848 12 V CB 1.253 33.104 31.823 0.046 0.000 0.998 12 V HN 1.049 nan 8.190 nan 0.000 0.424 13 S N 4.707 120.491 115.700 0.141 0.000 2.603 13 S HA 0.652 5.123 4.470 0.003 0.000 0.268 13 S C 0.149 174.817 174.600 0.113 0.000 1.317 13 S CA -0.734 57.551 58.200 0.142 0.000 1.012 13 S CB 0.750 64.057 63.200 0.178 0.000 0.926 13 S HN 0.948 nan 8.310 nan 0.000 0.539 14 R N -0.637 119.947 120.500 0.140 0.000 2.734 14 R HA 0.330 4.671 4.340 0.003 0.000 0.242 14 R C -3.440 173.012 176.300 0.253 0.000 1.617 14 R CA -1.503 54.713 56.100 0.194 0.000 1.572 14 R CB -0.338 30.069 30.300 0.180 0.000 1.477 14 R HN 0.345 nan 8.270 nan 0.000 0.707 15 P HA -0.035 nan 4.420 nan 0.000 0.260 15 P C 0.989 178.293 177.300 0.007 0.000 1.172 15 P CA 2.056 65.211 63.100 0.091 0.000 0.760 15 P CB 0.736 32.482 31.700 0.078 0.000 0.773 16 G N 1.916 110.649 108.800 -0.112 0.000 2.217 16 G HA2 -0.304 3.657 3.960 0.003 0.000 0.246 16 G HA3 -0.304 3.657 3.960 0.003 0.000 0.246 16 G C 0.437 174.977 174.900 -0.601 0.000 0.990 16 G CA -0.231 44.644 45.100 -0.375 0.000 0.627 16 G HN 0.461 nan 8.290 nan 0.000 0.522 17 F N 1.544 121.502 119.950 0.013 0.000 2.683 17 F HA 0.537 5.065 4.527 0.003 0.000 0.306 17 F C 1.452 177.262 175.800 0.016 0.000 1.102 17 F CA 0.662 58.669 58.000 0.011 0.000 1.244 17 F CB 1.064 40.069 39.000 0.008 0.000 1.029 17 F HN 0.929 nan 8.300 nan 0.000 0.545 18 G N 0.103 108.973 108.800 0.116 0.000 2.498 18 G HA2 -0.113 3.848 3.960 0.003 0.000 0.651 18 G HA3 -0.113 3.848 3.960 0.003 0.000 0.651 18 G C -0.817 174.142 174.900 0.098 0.000 1.284 18 G CA -1.283 43.873 45.100 0.093 0.000 0.950 18 G HN -0.105 nan 8.290 nan 0.000 0.511 19 E N 0.730 120.981 120.200 0.085 0.000 2.418 19 E HA 0.272 4.624 4.350 0.003 0.000 0.261 19 E C -1.914 174.754 176.600 0.113 0.000 1.070 19 E CA -0.811 55.643 56.400 0.090 0.000 0.931 19 E CB 0.054 29.803 29.700 0.081 0.000 0.954 19 E HN 0.260 nan 8.360 nan 0.000 0.439 20 P HA -0.034 nan 4.420 nan 0.000 0.265 20 P C -0.090 177.305 177.300 0.159 0.000 1.187 20 P CA 0.365 63.552 63.100 0.145 0.000 0.766 20 P CB 0.405 32.207 31.700 0.170 0.000 0.820 21 R N 2.798 123.379 120.500 0.134 0.000 2.438 21 R HA 0.240 4.582 4.340 0.003 0.000 0.287 21 R C -1.165 175.246 176.300 0.185 0.000 1.077 21 R CA -0.160 56.016 56.100 0.127 0.000 1.034 21 R CB 0.073 30.408 30.300 0.058 0.000 0.993 21 R HN 0.449 nan 8.270 nan 0.000 0.459 22 Y N 5.081 125.432 120.300 0.085 0.000 2.391 22 Y HA 0.440 4.992 4.550 0.002 0.000 0.341 22 Y C -1.134 174.855 175.900 0.148 0.000 0.965 22 Y CA -0.803 57.351 58.100 0.091 0.000 1.067 22 Y CB 1.525 40.064 38.460 0.131 0.000 1.199 22 Y HN 0.556 nan 8.280 nan 0.000 0.450 23 M N 4.938 124.156 119.600 -0.637 0.000 2.501 23 M HA 0.476 4.958 4.480 0.003 0.000 0.293 23 M C -1.505 174.507 176.300 -0.481 0.000 1.192 23 M CA -0.630 54.451 55.300 -0.364 0.000 0.886 23 M CB 2.992 35.474 32.600 -0.195 0.000 1.710 23 M HN 0.561 nan 8.290 nan 0.000 0.457 24 E N 1.480 121.564 120.200 -0.193 0.000 2.292 24 E HA 0.686 5.037 4.350 0.003 0.000 0.272 24 E C -1.653 174.924 176.600 -0.039 0.000 0.881 24 E CA -0.823 55.523 56.400 -0.090 0.000 0.754 24 E CB 3.506 33.224 29.700 0.030 0.000 1.201 24 E HN 0.366 nan 8.360 nan 0.000 0.425 25 V N 1.413 121.359 119.914 0.053 0.000 2.577 25 V HA 0.584 4.705 4.120 0.003 0.000 0.303 25 V C 0.057 176.170 176.094 0.032 0.000 1.042 25 V CA -0.792 61.503 62.300 -0.009 0.000 0.872 25 V CB 1.994 33.834 31.823 0.028 0.000 0.998 25 V HN 0.766 nan 8.190 nan 0.000 0.423 26 G N 2.962 111.595 108.800 -0.279 0.000 2.379 26 G HA2 0.682 4.644 3.960 0.003 0.000 0.327 26 G HA3 0.682 4.644 3.960 0.003 0.000 0.327 26 G C -1.718 173.038 174.900 -0.241 0.000 1.145 26 G CA -0.304 44.461 45.100 -0.558 0.000 0.905 26 G HN 0.457 nan 8.290 nan 0.000 0.466 27 Y N 0.398 120.786 120.300 0.146 0.000 2.499 27 Y HA 0.511 5.062 4.550 0.001 0.000 0.347 27 Y C -0.162 175.958 175.900 0.366 0.000 0.987 27 Y CA -0.861 57.462 58.100 0.373 0.000 1.044 27 Y CB 2.908 41.531 38.460 0.272 0.000 1.245 27 Y HN 0.345 nan 8.280 nan 0.000 0.461 28 V N 4.174 124.360 119.914 0.453 0.000 2.350 28 V HA 0.295 4.417 4.120 0.003 0.000 0.285 28 V C -0.224 176.046 176.094 0.293 0.000 1.014 28 V CA -0.593 61.846 62.300 0.231 0.000 0.831 28 V CB 0.644 32.470 31.823 0.004 0.000 1.000 28 V HN 0.985 nan 8.190 nan 0.000 0.433 29 D N 3.851 124.413 120.400 0.270 0.000 3.955 29 D HA -0.265 4.377 4.640 0.003 0.000 0.142 29 D C 0.743 177.194 176.300 0.251 0.000 0.877 29 D CA 2.116 56.257 54.000 0.234 0.000 1.100 29 D CB -0.319 40.621 40.800 0.232 0.000 0.533 29 D HN 0.767 nan 8.370 nan 0.000 0.546 30 N N -0.331 118.526 118.700 0.261 0.000 2.273 30 N HA 0.231 4.972 4.740 0.003 0.000 0.231 30 N C -0.946 174.921 175.510 0.594 0.000 1.134 30 N CA 0.137 53.375 53.050 0.313 0.000 0.856 30 N CB 0.919 39.487 38.487 0.136 0.000 1.068 30 N HN 0.042 nan 8.380 nan 0.000 0.510 31 T N 0.317 115.232 114.554 0.602 0.000 2.809 31 T HA 0.137 4.488 4.350 0.003 0.000 0.284 31 T C -0.432 174.483 174.700 0.358 0.000 0.992 31 T CA -0.629 61.777 62.100 0.510 0.000 0.957 31 T CB 1.960 71.115 68.868 0.479 0.000 0.942 31 T HN 0.114 nan 8.240 nan 0.000 0.439 32 E N 2.384 122.555 120.200 -0.049 0.000 2.392 32 E HA 0.179 4.531 4.350 0.003 0.000 0.264 32 E C -0.161 176.428 176.600 -0.018 0.000 1.024 32 E CA -0.120 55.972 56.400 -0.514 0.000 0.903 32 E CB 0.361 29.649 29.700 -0.686 0.000 0.963 32 E HN 0.689 nan 8.360 nan 0.000 0.432 33 F N 2.878 122.691 119.950 -0.227 0.000 2.876 33 F HA 0.249 4.781 4.527 0.009 0.000 0.344 33 F C -0.627 175.065 175.800 -0.181 0.000 1.029 33 F CA -0.306 57.566 58.000 -0.213 0.000 1.154 33 F CB 0.227 39.093 39.000 -0.224 0.000 1.040 33 F HN 0.152 nan 8.300 nan 0.000 0.576 34 V N 0.464 119.934 119.914 -0.741 0.000 3.178 34 V HA 0.906 5.028 4.120 0.003 0.000 0.302 34 V C -1.037 174.870 176.094 -0.311 0.000 1.262 34 V CA -1.145 60.918 62.300 -0.394 0.000 1.030 34 V CB 1.975 33.642 31.823 -0.260 0.000 1.074 34 V HN 0.629 nan 8.190 nan 0.000 0.438 35 R N 1.666 122.018 120.500 -0.247 0.000 2.692 35 R HA 0.847 5.188 4.340 0.003 0.000 0.269 35 R C -2.147 173.865 176.300 -0.480 0.000 1.030 35 R CA -0.639 55.266 56.100 -0.326 0.000 0.882 35 R CB 1.781 31.931 30.300 -0.249 0.000 1.250 35 R HN 1.062 nan 8.270 nan 0.000 0.465 36 F N 1.292 120.897 119.950 -0.576 0.000 2.581 36 F HA 0.568 5.096 4.527 0.002 0.000 0.311 36 F C -1.773 173.871 175.800 -0.259 0.000 1.113 36 F CA -0.641 57.069 58.000 -0.484 0.000 0.935 36 F CB 2.470 41.121 39.000 -0.581 0.000 1.232 36 F HN 0.743 nan 8.300 nan 0.000 0.445 37 D N 2.501 122.477 120.400 -0.706 0.000 2.736 37 D HA 0.190 4.832 4.640 0.003 0.000 0.243 37 D C 0.356 176.366 176.300 -0.483 0.000 1.304 37 D CA 0.043 53.819 54.000 -0.372 0.000 0.934 37 D CB 2.081 42.727 40.800 -0.257 0.000 1.382 37 D HN 0.489 nan 8.370 nan 0.000 0.571 38 S N 2.347 117.977 115.700 -0.118 0.000 2.442 38 S HA -0.144 4.328 4.470 0.003 0.000 0.236 38 S C 0.803 175.368 174.600 -0.058 0.000 1.007 38 S CA 0.849 59.049 58.200 -0.000 0.000 0.965 38 S CB 0.073 63.418 63.200 0.242 0.000 0.773 38 S HN 0.403 nan 8.310 nan 0.000 0.504 39 D N 1.736 122.088 120.400 -0.079 0.000 2.349 39 D HA 0.470 5.112 4.640 0.003 0.000 0.214 39 D C 0.769 177.008 176.300 -0.102 0.000 1.063 39 D CA 0.337 54.297 54.000 -0.066 0.000 0.847 39 D CB 0.262 41.035 40.800 -0.045 0.000 0.933 39 D HN 0.578 nan 8.370 nan 0.000 0.513 40 A N 0.874 123.595 122.820 -0.164 0.000 2.386 40 A HA 0.060 4.382 4.320 0.003 0.000 0.246 40 A C 1.491 178.996 177.584 -0.131 0.000 1.089 40 A CA -0.182 51.755 52.037 -0.166 0.000 0.790 40 A CB 0.620 19.478 19.000 -0.237 0.000 1.042 40 A HN -0.103 nan 8.150 nan 0.000 0.497 41 E N 0.289 120.422 120.200 -0.111 0.000 2.097 41 E HA -0.190 4.162 4.350 0.003 0.000 0.196 41 E C 0.512 177.059 176.600 -0.087 0.000 1.000 41 E CA 1.712 58.061 56.400 -0.086 0.000 0.804 41 E CB -0.151 29.501 29.700 -0.079 0.000 0.740 41 E HN 0.715 nan 8.360 nan 0.000 0.454 42 N N 0.542 119.174 118.700 -0.113 0.000 2.682 42 N HA 0.128 4.869 4.740 0.003 0.000 0.252 42 N C -2.683 172.731 175.510 -0.160 0.000 1.081 42 N CA -1.561 51.427 53.050 -0.103 0.000 0.844 42 N CB 1.376 39.811 38.487 -0.086 0.000 1.167 42 N HN -0.215 nan 8.380 nan 0.000 0.523 43 P HA -0.006 nan 4.420 nan 0.000 0.258 43 P C -1.000 176.148 177.300 -0.253 0.000 1.563 43 P CA 0.370 63.275 63.100 -0.324 0.000 1.241 43 P CB -0.165 31.426 31.700 -0.182 0.000 1.811 44 R N 2.520 122.842 120.500 -0.296 0.000 2.747 44 R HA 0.271 4.613 4.340 0.003 0.000 0.272 44 R C -1.538 174.856 176.300 0.156 0.000 1.032 44 R CA -0.991 55.179 56.100 0.118 0.000 0.896 44 R CB 0.013 30.414 30.300 0.167 0.000 1.253 44 R HN 0.018 nan 8.270 nan 0.000 0.461 45 Y N 1.287 121.825 120.300 0.397 0.000 2.526 45 Y HA 0.197 4.749 4.550 0.002 0.000 0.330 45 Y C 0.208 176.265 175.900 0.263 0.000 1.156 45 Y CA 1.166 59.506 58.100 0.401 0.000 1.419 45 Y CB 0.761 39.488 38.460 0.445 0.000 1.250 45 Y HN 0.403 nan 8.280 nan 0.000 0.540 46 E N 6.513 126.804 120.200 0.151 0.000 2.266 46 E HA 0.332 4.684 4.350 0.003 0.000 0.268 46 E C -2.694 173.861 176.600 -0.075 0.000 0.879 46 E CA -2.446 53.890 56.400 -0.107 0.000 0.762 46 E CB 1.872 31.458 29.700 -0.189 0.000 1.199 46 E HN 0.314 nan 8.360 nan 0.000 0.422 47 P HA 0.144 nan 4.420 nan 0.000 0.274 47 P C -0.295 176.907 177.300 -0.164 0.000 1.231 47 P CA -0.330 62.687 63.100 -0.139 0.000 0.790 47 P CB 1.071 32.595 31.700 -0.294 0.000 0.951 48 R N 0.356 120.766 120.500 -0.150 0.000 2.566 48 R HA 0.539 4.881 4.340 0.003 0.000 0.388 48 R C -0.231 175.993 176.300 -0.126 0.000 0.989 48 R CA -0.198 55.812 56.100 -0.150 0.000 1.164 48 R CB 1.040 31.237 30.300 -0.171 0.000 1.459 48 R HN 0.584 nan 8.270 nan 0.000 0.553 49 A N 0.320 123.031 122.820 -0.181 0.000 2.540 49 A HA 0.429 4.750 4.320 0.003 0.000 0.297 49 A C 0.419 177.844 177.584 -0.266 0.000 1.056 49 A CA -0.678 51.243 52.037 -0.193 0.000 0.700 49 A CB 1.427 20.282 19.000 -0.242 0.000 1.280 49 A HN 0.080 nan 8.150 nan 0.000 0.398 50 R N 1.337 121.781 120.500 -0.093 0.000 2.091 50 R HA -0.167 4.175 4.340 0.003 0.000 0.238 50 R C 1.890 178.191 176.300 0.002 0.000 1.136 50 R CA 2.411 58.492 56.100 -0.031 0.000 0.959 50 R CB -0.194 30.132 30.300 0.043 0.000 0.856 50 R HN 0.955 nan 8.270 nan 0.000 0.437 51 W N 0.465 121.794 121.300 0.047 0.000 2.364 51 W HA -0.136 4.533 4.660 0.014 0.000 0.281 51 W C 1.417 177.989 176.519 0.087 0.000 1.219 51 W CA 0.321 57.697 57.345 0.051 0.000 1.220 51 W CB -0.624 28.851 29.460 0.024 0.000 1.127 51 W HN 0.038 nan 8.180 nan 0.000 0.556 52 I N 1.875 122.103 120.570 -0.570 0.000 3.059 52 I HA -0.087 4.085 4.170 0.003 0.000 0.270 52 I C 2.210 178.367 176.117 0.067 0.000 1.238 52 I CA 1.051 62.118 61.300 -0.388 0.000 1.478 52 I CB -0.397 37.244 38.000 -0.599 0.000 1.097 52 I HN -0.085 nan 8.210 nan 0.000 0.455 53 E N -0.197 120.040 120.200 0.062 0.000 2.265 53 E HA -0.255 4.097 4.350 0.003 0.000 0.196 53 E C 1.634 178.348 176.600 0.190 0.000 0.996 53 E CA 0.630 57.116 56.400 0.143 0.000 0.832 53 E CB -0.063 29.637 29.700 0.000 0.000 0.756 53 E HN 0.502 nan 8.360 nan 0.000 0.491 54 Q N 0.754 120.644 119.800 0.150 0.000 2.500 54 Q HA -0.022 4.319 4.340 0.003 0.000 0.213 54 Q C 0.102 176.188 176.000 0.144 0.000 0.974 54 Q CA 0.653 56.541 55.803 0.141 0.000 0.918 54 Q CB 0.133 28.954 28.738 0.138 0.000 0.980 54 Q HN 0.143 nan 8.270 nan 0.000 0.505 55 E N 0.288 120.567 120.200 0.133 0.000 2.360 55 E HA 0.214 4.566 4.350 0.003 0.000 0.269 55 E C 0.405 177.130 176.600 0.209 0.000 1.022 55 E CA 0.108 56.511 56.400 0.004 0.000 0.887 55 E CB 0.701 30.033 29.700 -0.613 0.000 0.990 55 E HN 0.266 nan 8.360 nan 0.000 0.426 56 G N 3.196 112.099 108.800 0.172 0.000 2.683 56 G HA2 0.053 4.015 3.960 0.003 0.000 0.260 56 G HA3 0.053 4.015 3.960 0.003 0.000 0.260 56 G C -1.267 173.837 174.900 0.340 0.000 1.238 56 G CA -0.708 44.532 45.100 0.233 0.000 0.934 56 G HN 0.347 nan 8.290 nan 0.000 0.534 57 P HA -0.084 nan 4.420 nan 0.000 0.218 57 P C 1.252 178.719 177.300 0.279 0.000 1.149 57 P CA 0.996 64.312 63.100 0.360 0.000 0.817 57 P CB 0.253 32.090 31.700 0.227 0.000 0.785 58 E N -0.680 119.636 120.200 0.193 0.000 2.130 58 E HA -0.217 4.135 4.350 0.003 0.000 0.196 58 E C 2.094 178.748 176.600 0.090 0.000 0.998 58 E CA 1.131 57.611 56.400 0.133 0.000 0.806 58 E CB -0.804 28.970 29.700 0.123 0.000 0.738 58 E HN 0.373 nan 8.360 nan 0.000 0.459 59 Y N -0.169 120.080 120.300 -0.086 0.000 2.145 59 Y HA -0.239 4.312 4.550 0.002 0.000 0.286 59 Y C 1.955 177.608 175.900 -0.412 0.000 1.145 59 Y CA 1.820 59.730 58.100 -0.317 0.000 1.148 59 Y CB -0.577 37.590 38.460 -0.488 0.000 0.981 59 Y HN 0.017 nan 8.280 nan 0.000 0.507 60 W N 0.763 122.220 121.300 0.263 0.000 2.388 60 W HA -0.073 4.589 4.660 0.003 0.000 0.294 60 W C 2.316 178.879 176.519 0.073 0.000 1.212 60 W CA 1.329 58.777 57.345 0.173 0.000 1.271 60 W CB -0.357 29.228 29.460 0.207 0.000 1.126 60 W HN 0.056 nan 8.180 nan 0.000 0.535 61 E N 0.246 120.583 120.200 0.228 0.000 2.107 61 E HA -0.188 4.164 4.350 0.003 0.000 0.191 61 E C 2.179 178.802 176.600 0.039 0.000 0.982 61 E CA 0.875 57.362 56.400 0.145 0.000 0.809 61 E CB -0.279 29.496 29.700 0.124 0.000 0.756 61 E HN 0.255 nan 8.360 nan 0.000 0.459 62 R N 1.060 121.525 120.500 -0.057 0.000 2.066 62 R HA -0.151 4.190 4.340 0.003 0.000 0.232 62 R C 1.981 178.135 176.300 -0.244 0.000 1.131 62 R CA 1.249 57.261 56.100 -0.147 0.000 0.955 62 R CB 0.090 30.266 30.300 -0.206 0.000 0.851 62 R HN 0.021 nan 8.270 nan 0.000 0.432 63 E N -0.051 119.899 120.200 -0.417 0.000 2.106 63 E HA -0.114 4.238 4.350 0.003 0.000 0.192 63 E C 1.945 178.412 176.600 -0.221 0.000 0.984 63 E CA 1.586 57.623 56.400 -0.604 0.000 0.806 63 E CB -0.270 28.757 29.700 -1.122 0.000 0.750 63 E HN 0.392 nan 8.360 nan 0.000 0.458 64 T N 1.183 115.781 114.554 0.074 0.000 2.746 64 T HA -0.115 4.236 4.350 0.003 0.000 0.267 64 T C 1.918 176.690 174.700 0.119 0.000 1.039 64 T CA 1.045 63.319 62.100 0.290 0.000 1.142 64 T CB -0.063 68.996 68.868 0.318 0.000 0.866 64 T HN 0.156 nan 8.240 nan 0.000 0.444 65 R N 0.604 121.126 120.500 0.036 0.000 2.081 65 R HA 0.002 4.344 4.340 0.003 0.000 0.235 65 R C 2.700 178.972 176.300 -0.046 0.000 1.131 65 R CA 1.128 57.228 56.100 0.001 0.000 0.960 65 R CB -0.272 30.023 30.300 -0.010 0.000 0.856 65 R HN 0.307 nan 8.270 nan 0.000 0.436 66 R N 0.911 121.357 120.500 -0.091 0.000 2.073 66 R HA -0.132 4.210 4.340 0.003 0.000 0.234 66 R C 2.196 178.443 176.300 -0.088 0.000 1.134 66 R CA 1.619 57.655 56.100 -0.106 0.000 0.952 66 R CB -0.262 29.926 30.300 -0.186 0.000 0.850 66 R HN 0.215 nan 8.270 nan 0.000 0.433 67 A N 1.231 123.989 122.820 -0.102 0.000 1.877 67 A HA -0.179 4.143 4.320 0.003 0.000 0.216 67 A C 2.025 179.380 177.584 -0.382 0.000 1.186 67 A CA 1.715 53.611 52.037 -0.235 0.000 0.620 67 A CB -0.368 18.299 19.000 -0.553 0.000 0.822 67 A HN 0.367 nan 8.150 nan 0.000 0.443 68 K N -0.854 119.387 120.400 -0.265 0.000 2.148 68 K HA -0.063 4.258 4.320 0.003 0.000 0.204 68 K C 2.059 178.572 176.600 -0.144 0.000 1.050 68 K CA 0.887 57.079 56.287 -0.158 0.000 0.942 68 K CB -0.337 32.164 32.500 0.002 0.000 0.724 68 K HN 0.484 nan 8.250 nan 0.000 0.446 69 G N 1.389 110.124 108.800 -0.108 0.000 2.402 69 G HA2 -0.231 3.731 3.960 0.003 0.000 0.216 69 G HA3 -0.231 3.731 3.960 0.003 0.000 0.216 69 G C 1.307 176.149 174.900 -0.096 0.000 1.162 69 G CA 0.551 45.603 45.100 -0.080 0.000 0.777 69 G HN 0.188 nan 8.290 nan 0.000 0.539 70 N N 0.601 119.246 118.700 -0.092 0.000 2.120 70 N HA -0.089 4.652 4.740 0.003 0.000 0.188 70 N C 2.019 177.428 175.510 -0.169 0.000 1.024 70 N CA 1.244 54.297 53.050 0.006 0.000 0.852 70 N CB -0.400 38.231 38.487 0.240 0.000 1.003 70 N HN 0.618 nan 8.380 nan 0.000 0.424 71 E N 0.595 120.398 120.200 -0.662 0.000 2.085 71 E HA -0.219 4.132 4.350 0.003 0.000 0.194 71 E C 1.454 177.901 176.600 -0.256 0.000 0.994 71 E CA 1.074 56.952 56.400 -0.871 0.000 0.801 71 E CB 0.157 29.449 29.700 -0.681 0.000 0.743 71 E HN 0.227 nan 8.360 nan 0.000 0.453 72 Q N 0.196 119.901 119.800 -0.158 0.000 2.119 72 Q HA -0.118 4.224 4.340 0.003 0.000 0.201 72 Q C 2.290 178.252 176.000 -0.064 0.000 0.972 72 Q CA 1.410 57.167 55.803 -0.076 0.000 0.847 72 Q CB -0.546 28.154 28.738 -0.063 0.000 0.903 72 Q HN 0.226 nan 8.270 nan 0.000 0.433 73 S N -0.174 115.476 115.700 -0.084 0.000 2.356 73 S HA -0.106 4.366 4.470 0.003 0.000 0.223 73 S C 1.778 176.273 174.600 -0.175 0.000 1.032 73 S CA 0.818 58.932 58.200 -0.144 0.000 1.005 73 S CB -0.218 62.863 63.200 -0.198 0.000 0.867 73 S HN 0.293 nan 8.310 nan 0.000 0.449 74 F N 1.668 121.562 119.950 -0.093 0.000 2.293 74 F HA 0.140 4.669 4.527 0.002 0.000 0.300 74 F C 2.608 178.405 175.800 -0.005 0.000 1.086 74 F CA 0.945 58.940 58.000 -0.009 0.000 1.375 74 F CB -0.188 38.878 39.000 0.109 0.000 1.045 74 F HN 0.122 nan 8.300 nan 0.000 0.516 75 R N -0.337 120.236 120.500 0.121 0.000 2.075 75 R HA -0.118 4.223 4.340 0.003 0.000 0.232 75 R C 2.172 178.480 176.300 0.013 0.000 1.126 75 R CA 1.490 57.636 56.100 0.076 0.000 0.963 75 R CB -0.805 29.519 30.300 0.041 0.000 0.858 75 R HN 0.157 nan 8.270 nan 0.000 0.435 76 V N 1.638 121.530 119.914 -0.037 0.000 2.343 76 V HA -0.236 3.885 4.120 0.003 0.000 0.247 76 V C 1.557 177.572 176.094 -0.131 0.000 1.051 76 V CA 1.912 64.161 62.300 -0.084 0.000 1.036 76 V CB -0.438 31.325 31.823 -0.100 0.000 0.654 76 V HN 0.260 nan 8.190 nan 0.000 0.451 77 D N 0.091 120.399 120.400 -0.153 0.000 2.144 77 D HA -0.128 4.514 4.640 0.003 0.000 0.199 77 D C 2.125 178.312 176.300 -0.188 0.000 0.984 77 D CA 1.142 55.008 54.000 -0.224 0.000 0.834 77 D CB -0.241 40.381 40.800 -0.296 0.000 0.955 77 D HN 0.343 nan 8.370 nan 0.000 0.465 78 L N 0.276 121.473 121.223 -0.042 0.000 2.083 78 L HA -0.114 4.228 4.340 0.003 0.000 0.209 78 L C 2.598 179.436 176.870 -0.053 0.000 1.083 78 L CA 1.031 55.884 54.840 0.022 0.000 0.752 78 L CB -0.145 42.001 42.059 0.145 0.000 0.899 78 L HN -0.053 nan 8.230 nan 0.000 0.433 79 R N -0.838 119.617 120.500 -0.075 0.000 2.066 79 R HA -0.105 4.237 4.340 0.003 0.000 0.232 79 R C 2.300 178.479 176.300 -0.202 0.000 1.131 79 R CA 1.811 57.853 56.100 -0.097 0.000 0.955 79 R CB -0.623 29.629 30.300 -0.079 0.000 0.851 79 R HN 0.301 nan 8.270 nan 0.000 0.432 80 T N 1.160 115.533 114.554 -0.301 0.000 2.684 80 T HA -0.188 4.164 4.350 0.003 0.000 0.267 80 T C 1.973 176.270 174.700 -0.672 0.000 1.036 80 T CA 1.543 63.327 62.100 -0.527 0.000 1.148 80 T CB -0.340 68.154 68.868 -0.623 0.000 0.863 80 T HN 0.386 nan 8.240 nan 0.000 0.436 81 A N 1.332 123.820 122.820 -0.552 0.000 1.917 81 A HA -0.081 4.241 4.320 0.003 0.000 0.219 81 A C 2.324 179.779 177.584 -0.216 0.000 1.182 81 A CA 1.405 53.142 52.037 -0.501 0.000 0.633 81 A CB -0.983 17.494 19.000 -0.873 0.000 0.819 81 A HN 0.504 nan 8.150 nan 0.000 0.448 82 L N -1.633 119.488 121.223 -0.171 0.000 2.042 82 L HA -0.232 4.110 4.340 0.003 0.000 0.210 82 L C 2.877 179.722 176.870 -0.041 0.000 1.076 82 L CA 1.608 56.409 54.840 -0.064 0.000 0.749 82 L CB -0.441 41.591 42.059 -0.045 0.000 0.893 82 L HN 0.246 nan 8.230 nan 0.000 0.432 83 R N -0.954 119.464 120.500 -0.137 0.000 2.066 83 R HA -0.143 4.198 4.340 0.003 0.000 0.232 83 R C 2.146 178.425 176.300 -0.034 0.000 1.131 83 R CA 1.306 57.339 56.100 -0.111 0.000 0.955 83 R CB -0.873 29.312 30.300 -0.192 0.000 0.851 83 R HN 0.227 nan 8.270 nan 0.000 0.432 84 Y N -1.135 119.053 120.300 -0.186 0.000 2.224 84 Y HA -0.174 4.378 4.550 0.002 0.000 0.289 84 Y C 1.504 177.179 175.900 -0.375 0.000 1.146 84 Y CA 0.765 58.669 58.100 -0.328 0.000 1.182 84 Y CB -0.547 37.614 38.460 -0.498 0.000 0.983 84 Y HN 0.115 nan 8.280 nan 0.000 0.524 85 Y N -0.599 119.764 120.300 0.105 0.000 2.457 85 Y HA 0.143 4.694 4.550 0.002 0.000 0.263 85 Y C 0.959 176.894 175.900 0.058 0.000 1.164 85 Y CA -0.303 57.850 58.100 0.090 0.000 1.274 85 Y CB -0.242 38.294 38.460 0.128 0.000 1.097 85 Y HN 0.072 nan 8.280 nan 0.000 0.523 86 N N 2.194 120.975 118.700 0.135 0.000 2.688 86 N HA -0.231 4.511 4.740 0.003 0.000 0.258 86 N C -0.872 174.701 175.510 0.104 0.000 1.016 86 N CA 0.637 53.739 53.050 0.088 0.000 0.747 86 N CB -0.708 37.821 38.487 0.069 0.000 0.895 86 N HN 0.546 nan 8.380 nan 0.000 0.543 87 Q N -0.214 119.648 119.800 0.104 0.000 2.204 87 Q HA 0.428 4.769 4.340 0.003 0.000 0.254 87 Q C 0.153 176.212 176.000 0.099 0.000 0.981 87 Q CA -0.660 55.208 55.803 0.108 0.000 0.897 87 Q CB 1.233 30.025 28.738 0.090 0.000 1.273 87 Q HN 0.321 nan 8.270 nan 0.000 0.464 88 S N -0.249 115.524 115.700 0.122 0.000 2.572 88 S HA 0.224 4.695 4.470 0.003 0.000 0.279 88 S C 0.521 175.197 174.600 0.127 0.000 1.341 88 S CA 0.141 58.404 58.200 0.105 0.000 1.043 88 S CB 0.668 63.925 63.200 0.095 0.000 0.887 88 S HN 0.682 nan 8.310 nan 0.000 0.516 89 A N 3.378 126.252 122.820 0.090 0.000 2.251 89 A HA 0.316 4.637 4.320 0.003 0.000 0.209 89 A C 1.626 179.266 177.584 0.093 0.000 1.187 89 A CA 0.615 52.706 52.037 0.090 0.000 0.823 89 A CB -0.576 18.455 19.000 0.053 0.000 0.846 89 A HN 0.969 nan 8.150 nan 0.000 0.486 90 G N -0.727 108.125 108.800 0.087 0.000 3.088 90 G HA2 0.408 4.370 3.960 0.003 0.000 0.217 90 G HA3 0.408 4.370 3.960 0.003 0.000 0.217 90 G C 0.673 175.616 174.900 0.071 0.000 1.159 90 G CA 0.581 45.721 45.100 0.067 0.000 0.760 90 G HN 0.650 nan 8.290 nan 0.000 0.550 91 G N -0.204 108.648 108.800 0.087 0.000 2.462 91 G HA2 0.433 4.394 3.960 0.003 0.000 0.319 91 G HA3 0.433 4.394 3.960 0.003 0.000 0.319 91 G C -0.383 174.462 174.900 -0.091 0.000 1.171 91 G CA -0.174 44.919 45.100 -0.011 0.000 0.920 91 G HN 0.177 nan 8.290 nan 0.000 0.499 92 S N -0.335 115.236 115.700 -0.215 0.000 2.562 92 S HA 0.528 5.000 4.470 0.003 0.000 0.275 92 S C -0.486 173.807 174.600 -0.513 0.000 1.281 92 S CA -0.642 57.441 58.200 -0.194 0.000 1.045 92 S CB 0.243 63.381 63.200 -0.103 0.000 0.962 92 S HN 0.564 nan 8.310 nan 0.000 0.503 93 H N 1.517 120.606 119.070 0.031 0.000 2.946 93 H HA 0.489 5.046 4.556 0.002 0.000 0.365 93 H C -0.787 174.550 175.328 0.016 0.000 1.197 93 H CA -0.557 55.477 56.048 -0.023 0.000 1.131 93 H CB 1.925 31.724 29.762 0.063 0.000 1.849 93 H HN 0.575 nan 8.280 nan 0.000 0.555 94 T N 2.074 116.667 114.554 0.065 0.000 2.876 94 T HA 0.374 4.726 4.350 0.003 0.000 0.289 94 T C -0.827 174.000 174.700 0.211 0.000 1.014 94 T CA -0.647 61.517 62.100 0.108 0.000 0.986 94 T CB 1.754 70.642 68.868 0.034 0.000 1.021 94 T HN 0.118 nan 8.240 nan 0.000 0.458 95 L N 2.882 124.288 121.223 0.304 0.000 2.381 95 L HA 0.547 4.889 4.340 0.003 0.000 0.274 95 L C -0.787 176.307 176.870 0.374 0.000 0.988 95 L CA -0.259 54.841 54.840 0.434 0.000 0.824 95 L CB 1.820 44.211 42.059 0.553 0.000 1.263 95 L HN 0.655 nan 8.230 nan 0.000 0.410 96 Q N 2.969 123.009 119.800 0.399 0.000 2.377 96 Q HA 0.548 4.889 4.340 0.003 0.000 0.271 96 Q C -1.925 174.337 176.000 0.437 0.000 1.077 96 Q CA -0.530 55.467 55.803 0.323 0.000 0.820 96 Q CB 2.905 31.779 28.738 0.226 0.000 1.347 96 Q HN 0.599 nan 8.270 nan 0.000 0.444 97 W N 4.091 125.403 121.300 0.021 0.000 3.129 97 W HA 0.590 5.253 4.660 0.005 0.000 0.333 97 W C -2.082 174.265 176.519 -0.287 0.000 1.141 97 W CA -0.775 56.411 57.345 -0.265 0.000 1.224 97 W CB 1.660 30.978 29.460 -0.236 0.000 1.393 97 W HN 0.480 nan 8.180 nan 0.000 0.499 98 M N 5.704 125.032 119.600 -0.454 0.000 2.267 98 M HA 0.746 5.227 4.480 0.003 0.000 0.289 98 M C -1.768 174.125 176.300 -0.679 0.000 1.043 98 M CA -0.204 54.693 55.300 -0.672 0.000 0.928 98 M CB 1.312 33.602 32.600 -0.517 0.000 1.613 98 M HN 0.724 nan 8.290 nan 0.000 0.450 99 A N 3.001 125.365 122.820 -0.759 0.000 2.515 99 A HA 1.050 5.371 4.320 0.003 0.000 0.296 99 A C -0.415 177.157 177.584 -0.020 0.000 1.094 99 A CA 0.078 51.900 52.037 -0.358 0.000 0.718 99 A CB 1.891 20.441 19.000 -0.751 0.000 1.307 99 A HN 1.296 nan 8.150 nan 0.000 0.408 100 G N -1.433 107.549 108.800 0.302 0.000 2.324 100 G HA2 0.573 4.535 3.960 0.003 0.000 0.293 100 G HA3 0.573 4.535 3.960 0.003 0.000 0.293 100 G C -0.806 174.339 174.900 0.408 0.000 1.297 100 G CA 0.188 45.513 45.100 0.374 0.000 0.853 100 G HN 2.349 nan 8.290 nan 0.000 0.535 101 c N -0.696 118.104 118.600 0.332 0.000 2.698 101 c HA 0.848 5.420 4.570 0.003 0.000 0.309 101 c C -1.223 173.018 174.090 0.252 0.000 1.186 101 c CA -1.325 55.157 56.329 0.254 0.000 1.474 101 c CB 1.689 44.282 42.510 0.137 0.000 2.020 101 c HN 0.676 nan 8.230 nan 0.000 0.474 102 D N 1.883 122.418 120.400 0.224 0.000 2.233 102 D HA 0.597 5.239 4.640 0.003 0.000 0.240 102 D C -0.506 175.862 176.300 0.113 0.000 1.074 102 D CA 0.020 54.135 54.000 0.190 0.000 0.838 102 D CB 2.161 43.084 40.800 0.205 0.000 1.124 102 D HN 0.521 nan 8.370 nan 0.000 0.475 103 V N 2.048 122.029 119.914 0.111 0.000 2.555 103 V HA 0.177 4.298 4.120 0.003 0.000 0.302 103 V C 0.479 176.608 176.094 0.057 0.000 1.038 103 V CA -0.916 61.431 62.300 0.078 0.000 0.887 103 V CB 2.045 33.922 31.823 0.090 0.000 0.991 103 V HN 0.409 nan 8.190 nan 0.000 0.434 104 E N 2.124 122.343 120.200 0.031 0.000 2.442 104 E HA -0.017 4.334 4.350 0.003 0.000 0.260 104 E C 1.485 178.096 176.600 0.018 0.000 1.148 104 E CA 1.030 57.437 56.400 0.012 0.000 0.976 104 E CB 0.775 30.478 29.700 0.004 0.000 0.967 104 E HN 0.723 nan 8.360 nan 0.000 0.454 105 S N 1.572 117.268 115.700 -0.005 0.000 2.441 105 S HA -0.195 4.277 4.470 0.003 0.000 0.242 105 S C 0.177 174.797 174.600 0.032 0.000 1.018 105 S CA 1.603 59.804 58.200 0.003 0.000 0.988 105 S CB -0.333 62.857 63.200 -0.018 0.000 0.778 105 S HN 0.573 nan 8.310 nan 0.000 0.498 106 D N -0.986 119.426 120.400 0.020 0.000 2.441 106 D HA 0.297 4.939 4.640 0.003 0.000 0.287 106 D C 0.704 177.012 176.300 0.013 0.000 1.198 106 D CA -0.051 53.959 54.000 0.016 0.000 0.894 106 D CB 0.131 40.933 40.800 0.004 0.000 1.070 106 D HN 0.237 nan 8.370 nan 0.000 0.499 107 G N 2.360 111.173 108.800 0.022 0.000 2.468 107 G HA2 -0.369 3.593 3.960 0.003 0.000 0.311 107 G HA3 -0.369 3.593 3.960 0.003 0.000 0.311 107 G C 0.362 175.265 174.900 0.005 0.000 0.942 107 G CA 0.676 45.783 45.100 0.012 0.000 0.893 107 G HN 0.648 nan 8.290 nan 0.000 0.513 108 R N -0.564 119.942 120.500 0.009 0.000 2.295 108 R HA 0.550 4.892 4.340 0.003 0.000 0.324 108 R C 0.362 176.666 176.300 0.006 0.000 0.968 108 R CA -1.190 54.911 56.100 0.002 0.000 0.837 108 R CB 0.522 30.820 30.300 -0.003 0.000 1.133 108 R HN 0.172 nan 8.270 nan 0.000 0.450 109 L N 5.298 126.522 121.223 0.001 0.000 2.540 109 L HA 0.004 4.345 4.340 0.003 0.000 0.276 109 L C -0.055 176.811 176.870 -0.005 0.000 1.212 109 L CA 0.843 55.684 54.840 0.002 0.000 0.893 109 L CB 0.534 42.587 42.059 -0.010 0.000 1.138 109 L HN 0.889 nan 8.230 nan 0.000 0.491 110 L N 3.997 125.221 121.223 0.001 0.000 2.349 110 L HA 0.327 4.669 4.340 0.003 0.000 0.200 110 L C 0.887 177.732 176.870 -0.042 0.000 1.064 110 L CA 0.062 54.896 54.840 -0.009 0.000 0.821 110 L CB 0.152 42.218 42.059 0.011 0.000 1.027 110 L HN 0.705 nan 8.230 nan 0.000 0.476 111 R N -0.848 119.613 120.500 -0.065 0.000 2.643 111 R HA 0.494 4.835 4.340 0.003 0.000 0.269 111 R C -1.322 174.821 176.300 -0.262 0.000 1.037 111 R CA -0.427 55.555 56.100 -0.196 0.000 0.894 111 R CB 2.007 32.145 30.300 -0.271 0.000 1.238 111 R HN 0.027 nan 8.270 nan 0.000 0.459 112 G N 2.060 110.661 108.800 -0.332 0.000 2.452 112 G HA2 0.597 4.558 3.960 0.003 0.000 0.324 112 G HA3 0.597 4.558 3.960 0.003 0.000 0.324 112 G C -1.794 172.917 174.900 -0.317 0.000 1.214 112 G CA -0.316 44.672 45.100 -0.187 0.000 0.947 112 G HN 0.370 nan 8.290 nan 0.000 0.478 113 Y N 0.121 120.536 120.300 0.192 0.000 2.485 113 Y HA 0.716 5.266 4.550 -0.000 0.000 0.345 113 Y C -0.548 175.574 175.900 0.371 0.000 0.998 113 Y CA -1.120 57.106 58.100 0.209 0.000 1.059 113 Y CB 2.759 41.278 38.460 0.098 0.000 1.234 113 Y HN 0.561 nan 8.280 nan 0.000 0.461 114 W N 5.431 126.932 121.300 0.335 0.000 2.275 114 W HA 0.201 4.861 4.660 0.000 0.000 0.285 114 W C -2.130 174.713 176.519 0.540 0.000 1.057 114 W CA -0.583 57.018 57.345 0.427 0.000 0.978 114 W CB 1.042 30.789 29.460 0.480 0.000 0.807 114 W HN 0.781 nan 8.180 nan 0.000 0.254 115 Q N 2.718 122.796 119.800 0.464 0.000 2.421 115 Q HA 0.760 5.102 4.340 0.003 0.000 0.280 115 Q C -1.682 174.486 176.000 0.280 0.000 1.085 115 Q CA -0.790 55.331 55.803 0.531 0.000 0.807 115 Q CB 2.905 31.907 28.738 0.441 0.000 1.405 115 Q HN 0.060 nan 8.270 nan 0.000 0.419 116 F N -0.033 120.245 119.950 0.547 0.000 2.611 116 F HA 0.889 5.418 4.527 0.004 0.000 0.324 116 F C -0.408 175.651 175.800 0.432 0.000 1.061 116 F CA -0.840 57.452 58.000 0.487 0.000 0.954 116 F CB 2.467 41.739 39.000 0.452 0.000 1.301 116 F HN 0.821 nan 8.300 nan 0.000 0.482 117 A N 1.063 124.233 122.820 0.582 0.000 2.486 117 A HA 0.694 5.016 4.320 0.003 0.000 0.300 117 A C -2.483 175.358 177.584 0.428 0.000 1.048 117 A CA -0.603 51.705 52.037 0.451 0.000 0.696 117 A CB 1.276 20.463 19.000 0.311 0.000 1.278 117 A HN 0.683 nan 8.150 nan 0.000 0.405 118 Y N 1.448 121.877 120.300 0.216 0.000 2.350 118 Y HA 0.462 5.013 4.550 0.002 0.000 0.338 118 Y C -0.185 175.752 175.900 0.063 0.000 0.961 118 Y CA -0.893 57.262 58.100 0.091 0.000 1.100 118 Y CB 1.196 39.648 38.460 -0.013 0.000 1.179 118 Y HN 0.880 nan 8.280 nan 0.000 0.454 119 D N 4.551 124.681 120.400 -0.451 0.000 2.708 119 D HA -0.182 4.459 4.640 0.003 0.000 0.236 119 D C 1.159 177.385 176.300 -0.124 0.000 1.146 119 D CA 1.927 55.710 54.000 -0.361 0.000 0.662 119 D CB -1.146 39.337 40.800 -0.528 0.000 1.059 119 D HN 1.267 nan 8.370 nan 0.000 0.428 120 G N -1.857 106.932 108.800 -0.018 0.000 2.162 120 G HA2 -0.355 3.606 3.960 0.003 0.000 0.260 120 G HA3 -0.355 3.606 3.960 0.003 0.000 0.260 120 G C 0.475 175.418 174.900 0.072 0.000 0.976 120 G CA 0.494 45.615 45.100 0.034 0.000 0.655 120 G HN 0.635 nan 8.290 nan 0.000 0.533 121 C N 0.771 120.133 119.300 0.104 0.000 2.561 121 C HA 0.593 5.054 4.460 0.003 0.000 0.319 121 C C 0.241 175.372 174.990 0.235 0.000 1.198 121 C CA -1.401 57.703 59.018 0.144 0.000 1.665 121 C CB 1.547 29.358 27.740 0.118 0.000 2.258 121 C HN 0.465 nan 8.230 nan 0.000 0.493 122 D N 0.557 121.092 120.400 0.224 0.000 2.571 122 D HA -0.022 4.620 4.640 0.003 0.000 0.231 122 D C -0.103 176.406 176.300 0.348 0.000 1.133 122 D CA 0.831 54.996 54.000 0.275 0.000 0.862 122 D CB 0.675 41.602 40.800 0.212 0.000 1.179 122 D HN 0.732 nan 8.370 nan 0.000 0.474 123 Y N 2.440 122.904 120.300 0.274 0.000 2.808 123 Y HA 0.380 4.931 4.550 0.002 0.000 0.244 123 Y C 0.119 176.136 175.900 0.195 0.000 1.033 123 Y CA 0.017 58.264 58.100 0.245 0.000 1.415 123 Y CB 0.631 39.258 38.460 0.279 0.000 1.420 123 Y HN 0.418 nan 8.280 nan 0.000 0.484 124 I N 0.805 121.573 120.570 0.330 0.000 2.752 124 I HA 0.674 4.846 4.170 0.003 0.000 0.295 124 I C -1.868 174.627 176.117 0.631 0.000 1.219 124 I CA -0.991 60.470 61.300 0.269 0.000 1.030 124 I CB 2.064 40.050 38.000 -0.024 0.000 1.259 124 I HN 0.221 nan 8.210 nan 0.000 0.423 125 A N 6.211 129.414 122.820 0.639 0.000 2.486 125 A HA 0.640 4.961 4.320 0.003 0.000 0.300 125 A C -1.769 176.215 177.584 0.667 0.000 1.048 125 A CA -0.527 51.929 52.037 0.699 0.000 0.696 125 A CB 1.653 20.924 19.000 0.452 0.000 1.278 125 A HN 0.643 nan 8.150 nan 0.000 0.405 126 L N 2.415 123.965 121.223 0.545 0.000 2.360 126 L HA 0.285 4.626 4.340 0.003 0.000 0.276 126 L C 0.119 176.970 176.870 -0.032 0.000 1.121 126 L CA -0.074 54.698 54.840 -0.113 0.000 0.845 126 L CB -0.086 41.785 42.059 -0.314 0.000 1.143 126 L HN 0.707 nan 8.230 nan 0.000 0.452 127 N N 3.272 121.901 118.700 -0.117 0.000 2.326 127 N HA -0.056 4.686 4.740 0.003 0.000 0.239 127 N C 0.790 176.247 175.510 -0.088 0.000 1.301 127 N CA 0.011 53.029 53.050 -0.053 0.000 0.909 127 N CB 0.312 38.768 38.487 -0.051 0.000 1.156 127 N HN 0.730 nan 8.380 nan 0.000 0.462 128 E N 0.180 120.342 120.200 -0.062 0.000 2.209 128 E HA -0.230 4.122 4.350 0.003 0.000 0.196 128 E C 0.272 176.815 176.600 -0.095 0.000 0.993 128 E CA 1.346 57.695 56.400 -0.085 0.000 0.819 128 E CB 0.046 29.710 29.700 -0.060 0.000 0.745 128 E HN 0.564 nan 8.360 nan 0.000 0.477 129 D N 0.040 120.385 120.400 -0.092 0.000 2.348 129 D HA -0.160 4.482 4.640 0.003 0.000 0.216 129 D C 1.097 177.323 176.300 -0.123 0.000 0.970 129 D CA 0.415 54.360 54.000 -0.092 0.000 0.889 129 D CB -0.322 40.431 40.800 -0.079 0.000 0.912 129 D HN 0.373 nan 8.370 nan 0.000 0.524 130 L N -1.637 119.485 121.223 -0.167 0.000 4.040 130 L HA -0.300 4.041 4.340 0.003 0.000 0.410 130 L C 0.916 177.627 176.870 -0.266 0.000 1.187 130 L CA 0.871 55.579 54.840 -0.220 0.000 0.956 130 L CB -1.627 40.341 42.059 -0.152 0.000 2.022 130 L HN 0.194 nan 8.230 nan 0.000 0.897 131 K N -1.106 119.139 120.400 -0.259 0.000 2.511 131 K HA 0.176 4.497 4.320 0.003 0.000 0.209 131 K C 0.804 177.245 176.600 -0.265 0.000 1.301 131 K CA 0.932 57.086 56.287 -0.221 0.000 0.967 131 K CB 1.121 33.548 32.500 -0.121 0.000 1.109 131 K HN 0.473 nan 8.250 nan 0.000 0.561 132 T N -1.811 112.559 114.554 -0.307 0.000 2.924 132 T HA 0.556 4.907 4.350 0.003 0.000 0.291 132 T C -1.162 173.327 174.700 -0.351 0.000 1.045 132 T CA -0.856 61.104 62.100 -0.233 0.000 1.015 132 T CB 1.251 70.083 68.868 -0.060 0.000 1.103 132 T HN 0.067 nan 8.240 nan 0.000 0.496 133 W N 0.178 121.533 121.300 0.091 0.000 2.627 133 W HA 0.591 5.254 4.660 0.005 0.000 0.339 133 W C -0.248 176.317 176.519 0.077 0.000 1.058 133 W CA -0.746 56.673 57.345 0.124 0.000 1.223 133 W CB 1.899 31.454 29.460 0.159 0.000 1.389 133 W HN 0.573 nan 8.180 nan 0.000 0.541 134 T N 2.564 117.323 114.554 0.341 0.000 2.788 134 T HA 0.604 4.956 4.350 0.003 0.000 0.296 134 T C -0.294 174.506 174.700 0.166 0.000 1.009 134 T CA -0.428 61.792 62.100 0.199 0.000 0.949 134 T CB 0.517 69.484 68.868 0.165 0.000 0.946 134 T HN 0.482 nan 8.240 nan 0.000 0.453 135 A N 2.279 125.132 122.820 0.056 0.000 2.290 135 A HA 0.738 5.060 4.320 0.003 0.000 0.310 135 A C 1.271 178.823 177.584 -0.052 0.000 1.202 135 A CA -0.602 51.389 52.037 -0.078 0.000 0.837 135 A CB 0.535 19.422 19.000 -0.189 0.000 1.139 135 A HN 0.934 nan 8.150 nan 0.000 0.509 136 A N 2.033 124.820 122.820 -0.056 0.000 2.123 136 A HA 0.370 4.692 4.320 0.003 0.000 0.214 136 A C 0.567 178.152 177.584 0.001 0.000 1.152 136 A CA 1.457 53.502 52.037 0.013 0.000 0.728 136 A CB -0.338 18.711 19.000 0.082 0.000 0.814 136 A HN 0.965 nan 8.150 nan 0.000 0.464 137 D N -4.855 115.505 120.400 -0.065 0.000 2.768 137 D HA 0.253 4.894 4.640 0.003 0.000 0.327 137 D C 0.463 176.687 176.300 -0.127 0.000 1.302 137 D CA -0.423 53.555 54.000 -0.037 0.000 0.897 137 D CB -0.158 40.688 40.800 0.078 0.000 1.420 137 D HN -0.160 nan 8.370 nan 0.000 0.494 138 M N 0.769 120.308 119.600 -0.102 0.000 2.110 138 M HA -0.080 4.401 4.480 0.003 0.000 0.257 138 M C 1.922 178.036 176.300 -0.311 0.000 1.071 138 M CA 3.098 58.296 55.300 -0.170 0.000 1.096 138 M CB -0.847 31.678 32.600 -0.125 0.000 1.300 138 M HN 0.616 nan 8.290 nan 0.000 0.411 139 A N -0.511 122.081 122.820 -0.381 0.000 1.883 139 A HA -0.042 4.280 4.320 0.003 0.000 0.217 139 A C 2.339 179.535 177.584 -0.647 0.000 1.186 139 A CA 2.298 53.966 52.037 -0.615 0.000 0.624 139 A CB -1.547 17.011 19.000 -0.736 0.000 0.822 139 A HN 0.694 nan 8.150 nan 0.000 0.444 140 A N -1.211 121.209 122.820 -0.667 0.000 2.019 140 A HA -0.169 4.152 4.320 0.003 0.000 0.219 140 A C 2.047 179.255 177.584 -0.626 0.000 1.164 140 A CA 1.567 52.997 52.037 -1.011 0.000 0.644 140 A CB -0.411 17.952 19.000 -1.061 0.000 0.805 140 A HN 0.551 nan 8.150 nan 0.000 0.449 141 Q N -0.283 119.248 119.800 -0.449 0.000 2.167 141 Q HA -0.085 4.257 4.340 0.003 0.000 0.202 141 Q C 2.061 177.841 176.000 -0.367 0.000 0.970 141 Q CA 1.255 56.862 55.803 -0.327 0.000 0.855 141 Q CB -0.382 28.214 28.738 -0.237 0.000 0.911 141 Q HN 0.806 nan 8.270 nan 0.000 0.438 142 I N 0.328 120.609 120.570 -0.483 0.000 2.252 142 I HA -0.221 3.950 4.170 0.003 0.000 0.245 142 I C 2.114 177.945 176.117 -0.476 0.000 1.102 142 I CA 1.210 62.217 61.300 -0.489 0.000 1.385 142 I CB -0.426 37.129 38.000 -0.742 0.000 1.064 142 I HN 0.116 nan 8.210 nan 0.000 0.414 143 T N 0.414 114.611 114.554 -0.595 0.000 2.746 143 T HA -0.175 4.177 4.350 0.003 0.000 0.267 143 T C 2.070 176.257 174.700 -0.855 0.000 1.039 143 T CA 1.054 62.710 62.100 -0.741 0.000 1.142 143 T CB -0.261 68.107 68.868 -0.835 0.000 0.866 143 T HN 0.258 nan 8.240 nan 0.000 0.444 144 R N 1.046 121.164 120.500 -0.636 0.000 2.083 144 R HA -0.075 4.266 4.340 0.003 0.000 0.237 144 R C 2.611 178.782 176.300 -0.215 0.000 1.137 144 R CA 1.527 57.375 56.100 -0.420 0.000 0.951 144 R CB -0.260 29.915 30.300 -0.209 0.000 0.851 144 R HN 0.293 nan 8.270 nan 0.000 0.434 145 R N 0.803 121.187 120.500 -0.194 0.000 2.091 145 R HA -0.139 4.203 4.340 0.003 0.000 0.238 145 R C 2.148 178.408 176.300 -0.066 0.000 1.136 145 R CA 1.911 57.951 56.100 -0.099 0.000 0.959 145 R CB -0.023 30.210 30.300 -0.113 0.000 0.856 145 R HN 0.184 nan 8.270 nan 0.000 0.437 146 K N -0.741 119.585 120.400 -0.124 0.000 2.057 146 K HA -0.168 4.154 4.320 0.003 0.000 0.207 146 K C 1.852 178.533 176.600 0.134 0.000 1.049 146 K CA 1.487 57.757 56.287 -0.029 0.000 0.931 146 K CB -0.158 32.298 32.500 -0.073 0.000 0.714 146 K HN 0.277 nan 8.250 nan 0.000 0.440 147 W N 1.944 123.127 121.300 -0.195 0.000 2.467 147 W HA -0.041 4.621 4.660 0.003 0.000 0.275 147 W C 1.692 178.197 176.519 -0.024 0.000 1.239 147 W CA 0.509 57.736 57.345 -0.198 0.000 1.266 147 W CB -0.505 28.632 29.460 -0.538 0.000 1.112 147 W HN 0.207 nan 8.180 nan 0.000 0.576 148 E N -0.177 120.157 120.200 0.222 0.000 2.072 148 E HA -0.200 4.151 4.350 0.003 0.000 0.190 148 E C 1.977 178.651 176.600 0.124 0.000 0.982 148 E CA 1.203 57.725 56.400 0.204 0.000 0.803 148 E CB -0.382 29.411 29.700 0.156 0.000 0.755 148 E HN 0.381 nan 8.360 nan 0.000 0.453 149 Q N 0.184 120.037 119.800 0.088 0.000 2.167 149 Q HA -0.051 4.290 4.340 0.003 0.000 0.202 149 Q C 2.039 178.072 176.000 0.055 0.000 0.970 149 Q CA 1.175 57.012 55.803 0.056 0.000 0.855 149 Q CB -0.001 28.756 28.738 0.033 0.000 0.911 149 Q HN 0.195 nan 8.270 nan 0.000 0.438 150 A N 0.176 123.041 122.820 0.075 0.000 2.123 150 A HA 0.264 4.585 4.320 0.003 0.000 0.214 150 A C 1.495 179.095 177.584 0.027 0.000 1.152 150 A CA 0.803 52.867 52.037 0.046 0.000 0.728 150 A CB -0.194 18.837 19.000 0.051 0.000 0.814 150 A HN 0.431 nan 8.150 nan 0.000 0.464 151 G N -1.470 107.366 108.800 0.060 0.000 2.182 151 G HA2 -0.004 3.957 3.960 0.003 0.000 0.248 151 G HA3 -0.004 3.957 3.960 0.003 0.000 0.248 151 G C 0.988 175.896 174.900 0.013 0.000 1.042 151 G CA 0.888 46.017 45.100 0.048 0.000 0.775 151 G HN 1.293 nan 8.290 nan 0.000 0.501 152 A N 0.097 122.919 122.820 0.004 0.000 1.883 152 A HA 0.265 4.586 4.320 0.003 0.000 0.217 152 A C 2.913 180.477 177.584 -0.033 0.000 1.186 152 A CA 2.881 54.829 52.037 -0.148 0.000 0.624 152 A CB -0.962 17.716 19.000 -0.537 0.000 0.822 152 A HN 1.983 nan 8.150 nan 0.000 0.444 153 A N -0.663 122.286 122.820 0.214 0.000 1.927 153 A HA -0.262 4.059 4.320 0.003 0.000 0.220 153 A C 2.065 179.564 177.584 -0.142 0.000 1.185 153 A CA 2.051 54.076 52.037 -0.022 0.000 0.639 153 A CB -0.582 18.343 19.000 -0.124 0.000 0.820 153 A HN 0.559 nan 8.150 nan 0.000 0.451 154 E N -0.224 119.933 120.200 -0.072 0.000 2.049 154 E HA -0.258 4.093 4.350 0.003 0.000 0.198 154 E C 2.286 178.834 176.600 -0.086 0.000 1.007 154 E CA 1.773 58.131 56.400 -0.071 0.000 0.809 154 E CB -0.263 29.416 29.700 -0.036 0.000 0.749 154 E HN 0.655 nan 8.360 nan 0.000 0.450 155 R N 0.287 120.731 120.500 -0.094 0.000 2.092 155 R HA -0.131 4.210 4.340 0.003 0.000 0.231 155 R C 1.850 178.072 176.300 -0.130 0.000 1.119 155 R CA 1.851 57.901 56.100 -0.084 0.000 0.970 155 R CB -0.041 30.213 30.300 -0.078 0.000 0.864 155 R HN 0.062 nan 8.270 nan 0.000 0.440 156 D N 0.020 120.229 120.400 -0.319 0.000 2.117 156 D HA -0.185 4.457 4.640 0.003 0.000 0.197 156 D C 1.817 177.950 176.300 -0.277 0.000 0.987 156 D CA 1.049 54.658 54.000 -0.652 0.000 0.829 156 D CB -0.286 39.707 40.800 -1.346 0.000 0.961 156 D HN 0.268 nan 8.370 nan 0.000 0.460 157 R N 0.793 121.169 120.500 -0.207 0.000 2.096 157 R HA -0.078 4.263 4.340 0.003 0.000 0.235 157 R C 2.017 178.309 176.300 -0.014 0.000 1.127 157 R CA 1.315 57.357 56.100 -0.096 0.000 0.968 157 R CB -0.135 30.095 30.300 -0.117 0.000 0.861 157 R HN 0.104 nan 8.270 nan 0.000 0.440 158 A N 0.296 123.114 122.820 -0.002 0.000 1.940 158 A HA -0.232 4.090 4.320 0.003 0.000 0.219 158 A C 1.965 179.605 177.584 0.094 0.000 1.176 158 A CA 1.393 53.451 52.037 0.035 0.000 0.631 158 A CB -0.803 18.218 19.000 0.036 0.000 0.814 158 A HN 0.647 nan 8.150 nan 0.000 0.446 159 Y N 0.512 120.841 120.300 0.050 0.000 2.133 159 Y HA -0.129 4.426 4.550 0.007 0.000 0.287 159 Y C 1.929 177.918 175.900 0.149 0.000 1.134 159 Y CA 1.815 59.992 58.100 0.129 0.000 1.133 159 Y CB -0.444 38.157 38.460 0.235 0.000 0.987 159 Y HN 0.195 nan 8.280 nan 0.000 0.502 160 L N 0.203 121.457 121.223 0.051 0.000 2.012 160 L HA -0.229 4.113 4.340 0.003 0.000 0.210 160 L C 2.241 179.063 176.870 -0.080 0.000 1.073 160 L CA 2.075 56.898 54.840 -0.030 0.000 0.748 160 L CB -0.575 41.570 42.059 0.143 0.000 0.891 160 L HN 0.308 nan 8.230 nan 0.000 0.431 161 E N -0.650 119.524 120.200 -0.042 0.000 2.371 161 E HA -0.016 4.335 4.350 0.003 0.000 0.194 161 E C 1.777 178.352 176.600 -0.042 0.000 1.012 161 E CA 0.554 56.931 56.400 -0.038 0.000 0.860 161 E CB 0.138 29.822 29.700 -0.028 0.000 0.811 161 E HN 0.553 nan 8.360 nan 0.000 0.502 162 G N 1.060 109.832 108.800 -0.048 0.000 2.534 162 G HA2 -0.076 3.886 3.960 0.003 0.000 0.224 162 G HA3 -0.076 3.886 3.960 0.003 0.000 0.224 162 G C 1.124 176.011 174.900 -0.023 0.000 1.822 162 G CA -0.143 44.943 45.100 -0.023 0.000 0.805 162 G HN 0.003 nan 8.290 nan 0.000 0.649 163 E N -0.493 119.712 120.200 0.009 0.000 2.065 163 E HA -0.225 4.126 4.350 0.003 0.000 0.201 163 E C 2.480 179.114 176.600 0.056 0.000 1.016 163 E CA 1.432 57.916 56.400 0.140 0.000 0.818 163 E CB -0.320 29.504 29.700 0.206 0.000 0.749 163 E HN 0.340 nan 8.360 nan 0.000 0.453 164 c N 0.160 118.529 118.600 -0.386 0.000 2.413 164 c HA -0.138 4.433 4.570 0.003 0.000 0.276 164 c C 2.694 176.786 174.090 0.003 0.000 1.236 164 c CA 0.910 57.083 56.329 -0.261 0.000 1.735 164 c CB -0.785 41.455 42.510 -0.451 0.000 2.031 164 c HN 0.233 nan 8.230 nan 0.000 0.474 165 V N 0.888 120.781 119.914 -0.034 0.000 2.307 165 V HA -0.121 4.001 4.120 0.003 0.000 0.245 165 V C 2.654 178.735 176.094 -0.021 0.000 1.045 165 V CA 2.077 64.375 62.300 -0.003 0.000 1.024 165 V CB -0.696 31.115 31.823 -0.020 0.000 0.651 165 V HN 0.506 nan 8.190 nan 0.000 0.449 166 E N -0.936 119.236 120.200 -0.047 0.000 2.072 166 E HA -0.219 4.133 4.350 0.003 0.000 0.191 166 E C 1.971 178.405 176.600 -0.278 0.000 0.985 166 E CA 1.387 57.694 56.400 -0.155 0.000 0.801 166 E CB -0.319 29.268 29.700 -0.188 0.000 0.750 166 E HN 0.772 nan 8.360 nan 0.000 0.452 167 W N 0.738 121.920 121.300 -0.196 0.000 2.418 167 W HA -0.073 4.590 4.660 0.005 0.000 0.292 167 W C 2.203 178.367 176.519 -0.593 0.000 1.213 167 W CA 0.303 57.390 57.345 -0.431 0.000 1.283 167 W CB -0.511 28.737 29.460 -0.353 0.000 1.119 167 W HN 0.102 nan 8.180 nan 0.000 0.542 168 L N 1.267 122.480 121.223 -0.017 0.000 2.046 168 L HA -0.151 4.191 4.340 0.003 0.000 0.208 168 L C 2.540 179.394 176.870 -0.026 0.000 1.077 168 L CA 1.994 56.887 54.840 0.088 0.000 0.747 168 L CB -1.034 41.114 42.059 0.148 0.000 0.896 168 L HN 0.015 nan 8.230 nan 0.000 0.432 169 R N -0.519 119.932 120.500 -0.082 0.000 2.091 169 R HA -0.224 4.117 4.340 0.003 0.000 0.238 169 R C 2.579 178.795 176.300 -0.140 0.000 1.136 169 R CA 1.842 57.880 56.100 -0.102 0.000 0.959 169 R CB -0.372 29.862 30.300 -0.111 0.000 0.856 169 R HN 0.423 nan 8.270 nan 0.000 0.437 170 R N -0.672 119.691 120.500 -0.228 0.000 2.081 170 R HA -0.173 4.168 4.340 0.003 0.000 0.235 170 R C 1.904 178.181 176.300 -0.039 0.000 1.131 170 R CA 1.701 57.670 56.100 -0.218 0.000 0.960 170 R CB -0.340 29.703 30.300 -0.429 0.000 0.856 170 R HN 0.271 nan 8.270 nan 0.000 0.436 171 Y N 0.970 121.286 120.300 0.028 0.000 2.145 171 Y HA -0.151 4.400 4.550 0.001 0.000 0.286 171 Y C 2.218 177.900 175.900 -0.363 0.000 1.145 171 Y CA 0.874 58.947 58.100 -0.045 0.000 1.148 171 Y CB -0.741 37.718 38.460 -0.002 0.000 0.981 171 Y HN 0.034 nan 8.280 nan 0.000 0.507 172 L N -0.063 121.073 121.223 -0.144 0.000 2.127 172 L HA -0.253 4.089 4.340 0.003 0.000 0.211 172 L C 2.525 179.256 176.870 -0.232 0.000 1.089 172 L CA 1.701 56.374 54.840 -0.278 0.000 0.757 172 L CB -0.446 41.454 42.059 -0.265 0.000 0.899 172 L HN 0.177 nan 8.230 nan 0.000 0.434 173 K N 0.093 120.407 120.400 -0.144 0.000 2.007 173 K HA -0.124 4.197 4.320 0.003 0.000 0.206 173 K C 1.896 178.445 176.600 -0.085 0.000 1.047 173 K CA 1.347 57.572 56.287 -0.103 0.000 0.937 173 K CB 0.077 32.532 32.500 -0.075 0.000 0.718 173 K HN 0.229 nan 8.250 nan 0.000 0.438 174 N N -0.060 118.619 118.700 -0.036 0.000 2.309 174 N HA -0.075 4.667 4.740 0.003 0.000 0.182 174 N C 1.386 176.893 175.510 -0.006 0.000 1.018 174 N CA 1.318 54.395 53.050 0.046 0.000 0.876 174 N CB -0.037 38.569 38.487 0.198 0.000 0.972 174 N HN 0.370 nan 8.380 nan 0.000 0.434 175 G N 0.079 108.694 108.800 -0.308 0.000 3.393 175 G HA2 -0.071 3.890 3.960 0.003 0.000 0.255 175 G HA3 -0.071 3.890 3.960 0.003 0.000 0.255 175 G C 1.201 175.802 174.900 -0.497 0.000 1.097 175 G CA -0.333 44.365 45.100 -0.671 0.000 0.780 175 G HN 0.198 nan 8.290 nan 0.000 0.540 176 N N 2.048 120.573 118.700 -0.292 0.000 2.069 176 N HA -0.265 4.476 4.740 0.003 0.000 0.196 176 N C 2.354 177.779 175.510 -0.143 0.000 1.024 176 N CA 1.817 54.749 53.050 -0.196 0.000 0.869 176 N CB -0.158 38.258 38.487 -0.119 0.000 1.035 176 N HN 0.254 nan 8.380 nan 0.000 0.434 177 A N -0.694 122.063 122.820 -0.106 0.000 2.024 177 A HA -0.091 4.230 4.320 0.003 0.000 0.220 177 A C 2.283 179.813 177.584 -0.089 0.000 1.164 177 A CA 2.039 54.037 52.037 -0.065 0.000 0.643 177 A CB -0.572 18.412 19.000 -0.028 0.000 0.806 177 A HN 0.498 nan 8.150 nan 0.000 0.451 178 T N -0.672 113.795 114.554 -0.146 0.000 3.044 178 T HA 0.157 4.509 4.350 0.003 0.000 0.237 178 T C 1.779 176.332 174.700 -0.245 0.000 1.001 178 T CA 0.808 62.803 62.100 -0.175 0.000 1.160 178 T CB -0.261 68.565 68.868 -0.070 0.000 0.889 178 T HN 0.294 nan 8.240 nan 0.000 0.442 179 L N 0.679 121.746 121.223 -0.260 0.000 2.083 179 L HA 0.013 4.355 4.340 0.003 0.000 0.209 179 L C 1.333 178.263 176.870 0.100 0.000 1.083 179 L CA 0.897 55.676 54.840 -0.101 0.000 0.752 179 L CB -0.294 41.579 42.059 -0.311 0.000 0.899 179 L HN 0.194 nan 8.230 nan 0.000 0.433 180 L N -0.571 120.658 121.223 0.010 0.000 2.741 180 L HA 0.153 4.495 4.340 0.003 0.000 0.237 180 L C 1.109 178.055 176.870 0.126 0.000 1.178 180 L CA 0.230 55.129 54.840 0.098 0.000 0.973 180 L CB -0.646 41.424 42.059 0.018 0.000 1.255 180 L HN 0.208 nan 8.230 nan 0.000 0.498 181 R N -1.339 119.220 120.500 0.098 0.000 2.747 181 R HA 0.471 4.813 4.340 0.003 0.000 0.278 181 R C -0.639 175.808 176.300 0.245 0.000 1.153 181 R CA -0.267 55.884 56.100 0.085 0.000 1.206 181 R CB 0.163 30.436 30.300 -0.045 0.000 1.161 181 R HN -0.007 nan 8.270 nan 0.000 0.589 182 T N 0.801 115.482 114.554 0.211 0.000 2.949 182 T HA 0.218 4.569 4.350 0.003 0.000 0.300 182 T C -1.697 173.160 174.700 0.260 0.000 0.988 182 T CA -0.724 61.552 62.100 0.294 0.000 0.993 182 T CB 1.299 70.290 68.868 0.205 0.000 0.984 182 T HN 0.497 nan 8.240 nan 0.000 0.442 183 D N 4.577 125.185 120.400 0.347 0.000 2.381 183 D HA 0.397 5.038 4.640 0.003 0.000 0.235 183 D C -2.428 174.020 176.300 0.246 0.000 1.068 183 D CA -1.896 52.251 54.000 0.245 0.000 0.832 183 D CB 1.905 42.840 40.800 0.225 0.000 1.101 183 D HN 0.143 nan 8.370 nan 0.000 0.515 184 P HA 0.168 nan 4.420 nan 0.000 0.271 184 P C -2.451 174.895 177.300 0.077 0.000 1.218 184 P CA -1.059 62.115 63.100 0.123 0.000 0.780 184 P CB 0.174 31.934 31.700 0.100 0.000 0.901 185 P HA 0.199 nan 4.420 nan 0.000 0.277 185 P C -0.838 176.506 177.300 0.073 0.000 1.240 185 P CA -0.156 62.990 63.100 0.077 0.000 0.798 185 P CB 0.886 32.507 31.700 -0.131 0.000 0.979 186 K N 0.772 121.252 120.400 0.133 0.000 2.207 186 K HA 0.756 5.077 4.320 0.003 0.000 0.255 186 K C -0.365 176.274 176.600 0.064 0.000 0.941 186 K CA -0.723 55.601 56.287 0.062 0.000 0.825 186 K CB 2.483 35.066 32.500 0.138 0.000 1.119 186 K HN 0.592 nan 8.250 nan 0.000 0.430 187 A N 2.480 125.210 122.820 -0.149 0.000 2.454 187 A HA 0.787 5.108 4.320 0.003 0.000 0.302 187 A C -1.437 175.923 177.584 -0.373 0.000 1.079 187 A CA -0.625 51.376 52.037 -0.060 0.000 0.731 187 A CB 0.977 19.959 19.000 -0.030 0.000 1.299 187 A HN 0.846 nan 8.150 nan 0.000 0.413 188 H N -1.442 117.708 119.070 0.133 0.000 3.037 188 H HA 0.618 5.175 4.556 0.003 0.000 0.355 188 H C -0.877 174.611 175.328 0.267 0.000 1.263 188 H CA -0.590 55.509 56.048 0.084 0.000 1.129 188 H CB 1.843 31.512 29.762 -0.154 0.000 1.861 188 H HN 0.882 nan 8.280 nan 0.000 0.546 189 V N -0.909 119.261 119.914 0.426 0.000 2.531 189 V HA 0.851 4.973 4.120 0.003 0.000 0.301 189 V C -0.324 176.126 176.094 0.594 0.000 1.034 189 V CA -0.647 61.990 62.300 0.561 0.000 0.865 189 V CB 1.338 33.502 31.823 0.568 0.000 0.995 189 V HN 1.002 nan 8.190 nan 0.000 0.424 190 T N 0.662 115.549 114.554 0.555 0.000 2.908 190 T HA 0.567 4.919 4.350 0.003 0.000 0.290 190 T C -0.773 173.961 174.700 0.057 0.000 1.034 190 T CA -0.411 61.919 62.100 0.384 0.000 1.010 190 T CB 1.882 71.004 68.868 0.423 0.000 1.068 190 T HN 1.052 nan 8.240 nan 0.000 0.481 191 H N 1.590 120.427 119.070 -0.388 0.000 2.762 191 H HA 0.369 4.927 4.556 0.002 0.000 0.310 191 H C -1.602 173.543 175.328 -0.304 0.000 1.004 191 H CA -0.347 55.224 56.048 -0.794 0.000 1.267 191 H CB 0.706 29.128 29.762 -2.233 0.000 1.437 191 H HN 0.851 nan 8.280 nan 0.000 0.498 192 H N 4.522 123.295 119.070 -0.495 0.000 2.589 192 H HA 0.299 4.856 4.556 0.002 0.000 0.335 192 H C -0.576 174.540 175.328 -0.353 0.000 1.019 192 H CA -0.706 55.176 56.048 -0.276 0.000 1.213 192 H CB 0.824 30.490 29.762 -0.160 0.000 1.472 192 H HN 0.578 nan 8.280 nan 0.000 0.508 193 R N 4.568 124.734 120.500 -0.558 0.000 2.298 193 R HA 0.290 4.631 4.340 0.003 0.000 0.310 193 R C -0.188 175.708 176.300 -0.674 0.000 1.068 193 R CA -0.510 55.296 56.100 -0.491 0.000 0.957 193 R CB 0.334 30.511 30.300 -0.205 0.000 1.003 193 R HN 0.695 nan 8.270 nan 0.000 0.454 194 R N 4.546 124.772 120.500 -0.458 0.000 2.577 194 R HA 0.143 4.485 4.340 0.003 0.000 0.269 194 R C -1.751 174.428 176.300 -0.202 0.000 1.084 194 R CA -1.797 54.103 56.100 -0.334 0.000 1.163 194 R CB 0.401 30.569 30.300 -0.220 0.000 1.100 194 R HN 0.523 nan 8.270 nan 0.000 0.547 195 P HA -0.153 nan 4.420 nan 0.000 0.220 195 P C 0.425 177.683 177.300 -0.069 0.000 1.148 195 P CA 1.086 64.140 63.100 -0.077 0.000 0.803 195 P CB 0.208 31.881 31.700 -0.045 0.000 0.782 196 E N -0.953 119.201 120.200 -0.077 0.000 2.516 196 E HA 0.022 4.374 4.350 0.003 0.000 0.199 196 E C 1.477 178.037 176.600 -0.067 0.000 1.069 196 E CA 1.047 57.409 56.400 -0.063 0.000 0.876 196 E CB -0.914 28.749 29.700 -0.061 0.000 0.843 196 E HN 0.288 nan 8.360 nan 0.000 0.530 197 G N 1.844 110.594 108.800 -0.082 0.000 2.254 197 G HA2 -0.263 3.699 3.960 0.003 0.000 0.225 197 G HA3 -0.263 3.699 3.960 0.003 0.000 0.225 197 G C 0.052 174.899 174.900 -0.089 0.000 1.003 197 G CA 0.261 45.318 45.100 -0.073 0.000 0.622 197 G HN 0.523 nan 8.290 nan 0.000 0.507 198 D N 0.031 120.362 120.400 -0.114 0.000 2.507 198 D HA 0.660 5.302 4.640 0.003 0.000 0.280 198 D C 0.246 176.419 176.300 -0.211 0.000 1.219 198 D CA -0.651 53.267 54.000 -0.137 0.000 1.085 198 D CB 0.680 41.402 40.800 -0.129 0.000 1.134 198 D HN 0.534 nan 8.370 nan 0.000 0.583 199 V N -0.953 118.802 119.914 -0.266 0.000 2.735 199 V HA 0.460 4.582 4.120 0.003 0.000 0.310 199 V C -0.319 175.519 176.094 -0.426 0.000 1.061 199 V CA -0.772 61.285 62.300 -0.406 0.000 0.913 199 V CB 1.934 33.462 31.823 -0.492 0.000 1.005 199 V HN 0.632 nan 8.190 nan 0.000 0.428 200 T N 5.886 120.184 114.554 -0.427 0.000 2.749 200 T HA 0.616 4.968 4.350 0.003 0.000 0.287 200 T C -0.396 174.086 174.700 -0.365 0.000 0.970 200 T CA -0.204 61.699 62.100 -0.329 0.000 0.980 200 T CB 0.534 69.301 68.868 -0.168 0.000 0.924 200 T HN 0.340 nan 8.240 nan 0.000 0.456 201 L N 3.715 124.706 121.223 -0.386 0.000 2.296 201 L HA 0.604 4.946 4.340 0.003 0.000 0.286 201 L C 0.352 177.247 176.870 0.042 0.000 1.023 201 L CA -0.812 53.873 54.840 -0.259 0.000 0.812 201 L CB 1.544 43.296 42.059 -0.512 0.000 1.223 201 L HN 0.401 nan 8.230 nan 0.000 0.421 202 R N 2.608 123.287 120.500 0.298 0.000 2.437 202 R HA 0.432 4.774 4.340 0.003 0.000 0.310 202 R C -1.355 175.314 176.300 0.615 0.000 0.955 202 R CA -0.434 55.901 56.100 0.391 0.000 0.851 202 R CB 1.677 32.046 30.300 0.115 0.000 1.161 202 R HN 0.691 nan 8.270 nan 0.000 0.446 203 c N 6.943 125.894 118.600 0.586 0.000 2.255 203 c HA 0.565 5.137 4.570 0.003 0.000 0.326 203 c C -0.983 173.335 174.090 0.381 0.000 1.258 203 c CA -0.673 55.885 56.329 0.381 0.000 1.676 203 c CB -0.624 41.793 42.510 -0.155 0.000 2.314 203 c HN 0.835 nan 8.230 nan 0.000 0.509 204 W N 4.216 125.656 121.300 0.233 0.000 2.512 204 W HA 0.638 5.299 4.660 0.002 0.000 0.335 204 W C 0.003 176.670 176.519 0.246 0.000 1.088 204 W CA -0.620 56.891 57.345 0.276 0.000 1.236 204 W CB 1.023 30.637 29.460 0.256 0.000 1.307 204 W HN 0.900 nan 8.180 nan 0.000 0.567 205 A N 4.997 128.127 122.820 0.517 0.000 2.402 205 A HA 0.829 5.151 4.320 0.003 0.000 0.291 205 A C -1.291 176.653 177.584 0.601 0.000 1.051 205 A CA -0.637 51.648 52.037 0.414 0.000 0.716 205 A CB 0.817 19.943 19.000 0.209 0.000 1.223 205 A HN 0.705 nan 8.150 nan 0.000 0.425 206 L N -0.560 120.985 121.223 0.537 0.000 2.502 206 L HA 0.963 5.304 4.340 0.003 0.000 0.253 206 L C 0.557 177.601 176.870 0.290 0.000 1.070 206 L CA 0.062 55.142 54.840 0.401 0.000 0.871 206 L CB 0.329 42.578 42.059 0.317 0.000 1.487 206 L HN 1.921 nan 8.230 nan 0.000 0.408 207 G N 0.714 109.559 108.800 0.074 0.000 2.168 207 G HA2 -0.292 3.669 3.960 0.003 0.000 0.257 207 G HA3 -0.292 3.669 3.960 0.003 0.000 0.257 207 G C -0.211 174.743 174.900 0.091 0.000 0.997 207 G CA 0.959 46.089 45.100 0.050 0.000 0.708 207 G HN 1.155 nan 8.290 nan 0.000 0.520 208 F N -1.434 118.568 119.950 0.085 0.000 2.440 208 F HA 0.874 5.402 4.527 0.000 0.000 0.328 208 F C -0.315 175.663 175.800 0.296 0.000 1.070 208 F CA -2.786 55.229 58.000 0.025 0.000 1.011 208 F CB 1.227 40.025 39.000 -0.337 0.000 1.226 208 F HN 0.176 nan 8.300 nan 0.000 0.491 209 Y N 2.039 122.607 120.300 0.448 0.000 2.480 209 Y HA 0.493 5.042 4.550 -0.001 0.000 0.329 209 Y C -3.007 173.210 175.900 0.528 0.000 1.127 209 Y CA -2.596 55.808 58.100 0.505 0.000 1.037 209 Y CB 2.156 40.803 38.460 0.312 0.000 1.320 209 Y HN 0.450 nan 8.280 nan 0.000 0.446 210 P HA 0.216 nan 4.420 nan 0.000 0.280 210 P C -0.095 177.191 177.300 -0.023 0.000 1.278 210 P CA 0.860 63.671 63.100 -0.481 0.000 0.787 210 P CB 0.688 32.193 31.700 -0.324 0.000 1.163 211 A N -0.598 121.932 122.820 -0.484 0.000 1.930 211 A HA -0.102 4.220 4.320 0.003 0.000 0.217 211 A C 0.925 178.466 177.584 -0.071 0.000 1.175 211 A CA 1.185 52.851 52.037 -0.618 0.000 0.627 211 A CB -1.427 16.756 19.000 -1.361 0.000 0.815 211 A HN 0.584 nan 8.150 nan 0.000 0.443 212 D N -0.341 119.978 120.400 -0.135 0.000 2.520 212 D HA 0.288 4.930 4.640 0.003 0.000 0.243 212 D C -0.405 175.861 176.300 -0.057 0.000 1.160 212 D CA 0.767 54.704 54.000 -0.105 0.000 0.877 212 D CB 0.042 40.755 40.800 -0.145 0.000 1.150 212 D HN 0.323 nan 8.370 nan 0.000 0.494 213 I N 1.862 122.384 120.570 -0.080 0.000 2.908 213 I HA 0.283 4.455 4.170 0.003 0.000 0.300 213 I C -1.306 174.741 176.117 -0.115 0.000 1.385 213 I CA -0.465 60.761 61.300 -0.124 0.000 1.004 213 I CB 2.187 39.951 38.000 -0.393 0.000 1.309 213 I HN 0.229 nan 8.210 nan 0.000 0.449 214 T N 6.713 121.205 114.554 -0.104 0.000 2.786 214 T HA 0.524 4.876 4.350 0.003 0.000 0.283 214 T C -0.951 173.704 174.700 -0.075 0.000 0.992 214 T CA -0.366 61.690 62.100 -0.074 0.000 0.954 214 T CB 1.116 69.954 68.868 -0.051 0.000 0.934 214 T HN 0.390 nan 8.240 nan 0.000 0.440 215 L N 4.453 125.637 121.223 -0.065 0.000 2.406 215 L HA 0.753 5.094 4.340 0.003 0.000 0.272 215 L C -0.586 176.257 176.870 -0.046 0.000 0.980 215 L CA -0.319 54.480 54.840 -0.068 0.000 0.831 215 L CB 1.564 43.585 42.059 -0.063 0.000 1.253 215 L HN 0.882 nan 8.230 nan 0.000 0.406 216 T N -0.716 113.805 114.554 -0.055 0.000 2.868 216 T HA 0.486 4.838 4.350 0.003 0.000 0.306 216 T C -1.388 173.303 174.700 -0.014 0.000 1.224 216 T CA -0.641 61.461 62.100 0.003 0.000 1.012 216 T CB 1.285 70.170 68.868 0.027 0.000 1.221 216 T HN 0.524 nan 8.240 nan 0.000 0.499 217 W N 0.873 122.247 121.300 0.123 0.000 2.551 217 W HA 0.633 5.295 4.660 0.004 0.000 0.330 217 W C 0.201 176.799 176.519 0.131 0.000 1.063 217 W CA -0.529 56.920 57.345 0.173 0.000 1.222 217 W CB 1.879 31.448 29.460 0.181 0.000 1.349 217 W HN 0.679 nan 8.180 nan 0.000 0.536 218 Q N 2.361 122.441 119.800 0.466 0.000 2.413 218 Q HA 0.599 4.941 4.340 0.003 0.000 0.276 218 Q C -1.617 174.496 176.000 0.189 0.000 1.099 218 Q CA -1.427 54.510 55.803 0.222 0.000 0.814 218 Q CB 2.854 31.636 28.738 0.074 0.000 1.379 218 Q HN 0.323 nan 8.270 nan 0.000 0.436 219 L N 2.024 123.252 121.223 0.009 0.000 2.343 219 L HA 0.386 4.728 4.340 0.003 0.000 0.278 219 L C -0.826 175.961 176.870 -0.138 0.000 0.996 219 L CA 0.296 54.998 54.840 -0.231 0.000 0.831 219 L CB 0.863 42.736 42.059 -0.310 0.000 1.232 219 L HN 0.806 nan 8.230 nan 0.000 0.413 220 N N 4.130 122.752 118.700 -0.129 0.000 2.727 220 N HA -0.205 4.536 4.740 0.003 0.000 0.249 220 N C 0.877 176.372 175.510 -0.025 0.000 1.048 220 N CA 0.651 53.664 53.050 -0.062 0.000 0.714 220 N CB -1.031 37.414 38.487 -0.070 0.000 0.959 220 N HN 1.313 nan 8.380 nan 0.000 0.544 221 G N -0.585 108.216 108.800 0.001 0.000 2.166 221 G HA2 -0.339 3.622 3.960 0.003 0.000 0.260 221 G HA3 -0.339 3.622 3.960 0.003 0.000 0.260 221 G C -0.306 174.573 174.900 -0.035 0.000 0.986 221 G CA 0.798 45.896 45.100 -0.003 0.000 0.683 221 G HN 0.618 nan 8.290 nan 0.000 0.527 222 E N 0.584 120.767 120.200 -0.029 0.000 2.176 222 E HA 0.342 4.694 4.350 0.003 0.000 0.267 222 E C -0.181 176.413 176.600 -0.010 0.000 0.893 222 E CA -0.703 55.681 56.400 -0.027 0.000 0.761 222 E CB 1.397 31.085 29.700 -0.020 0.000 1.133 222 E HN 0.519 nan 8.360 nan 0.000 0.409 223 E N 2.697 122.884 120.200 -0.023 0.000 2.415 223 E HA 0.039 4.390 4.350 0.003 0.000 0.263 223 E C -0.233 176.394 176.600 0.044 0.000 0.995 223 E CA 0.258 56.661 56.400 0.005 0.000 0.915 223 E CB 0.672 30.359 29.700 -0.022 0.000 0.951 223 E HN 0.244 nan 8.360 nan 0.000 0.449 224 L N 2.309 123.592 121.223 0.100 0.000 2.399 224 L HA 0.274 4.615 4.340 0.003 0.000 0.265 224 L C 1.296 178.220 176.870 0.089 0.000 1.089 224 L CA -0.136 54.768 54.840 0.107 0.000 0.802 224 L CB 1.219 43.380 42.059 0.171 0.000 1.180 224 L HN 0.766 nan 8.230 nan 0.000 0.454 225 T N -2.320 112.273 114.554 0.066 0.000 2.964 225 T HA 0.036 4.387 4.350 0.003 0.000 0.161 225 T C 1.058 175.785 174.700 0.045 0.000 0.859 225 T CA -0.314 61.815 62.100 0.049 0.000 1.015 225 T CB -0.142 68.743 68.868 0.028 0.000 2.138 225 T HN 0.312 nan 8.240 nan 0.000 0.367 226 Q N 1.858 121.675 119.800 0.030 0.000 2.437 226 Q HA 0.036 4.378 4.340 0.003 0.000 0.210 226 Q C 2.062 178.076 176.000 0.023 0.000 0.972 226 Q CA 1.149 56.965 55.803 0.021 0.000 0.903 226 Q CB -0.295 28.451 28.738 0.013 0.000 0.967 226 Q HN 0.783 nan 8.270 nan 0.000 0.486 227 E N -0.116 120.104 120.200 0.033 0.000 2.427 227 E HA -0.076 4.276 4.350 0.003 0.000 0.196 227 E C 0.749 177.361 176.600 0.020 0.000 1.028 227 E CA 0.263 56.679 56.400 0.026 0.000 0.864 227 E CB -0.350 29.374 29.700 0.040 0.000 0.813 227 E HN 0.503 nan 8.360 nan 0.000 0.514 228 M N -0.030 119.599 119.600 0.048 0.000 2.644 228 M HA 0.609 5.090 4.480 0.003 0.000 0.316 228 M C -0.831 175.503 176.300 0.056 0.000 1.200 228 M CA -0.911 54.426 55.300 0.062 0.000 0.944 228 M CB 2.395 35.099 32.600 0.174 0.000 1.691 228 M HN -0.356 nan 8.290 nan 0.000 0.471 229 E N 2.199 122.437 120.200 0.062 0.000 2.055 229 E HA 0.459 4.810 4.350 0.003 0.000 0.274 229 E C -1.901 174.712 176.600 0.022 0.000 0.949 229 E CA -0.371 56.051 56.400 0.036 0.000 0.775 229 E CB 1.229 30.955 29.700 0.044 0.000 1.097 229 E HN 0.627 nan 8.360 nan 0.000 0.404 230 L N 6.476 127.681 121.223 -0.030 0.000 2.295 230 L HA 0.395 4.737 4.340 0.003 0.000 0.281 230 L C -0.704 176.039 176.870 -0.211 0.000 1.018 230 L CA -0.935 53.846 54.840 -0.097 0.000 0.841 230 L CB 0.893 42.928 42.059 -0.039 0.000 1.218 230 L HN 0.368 nan 8.230 nan 0.000 0.424 231 V N 2.220 121.873 119.914 -0.435 0.000 3.133 231 V HA 0.478 4.599 4.120 0.003 0.000 0.305 231 V C 0.257 176.131 176.094 -0.368 0.000 1.084 231 V CA -0.597 61.402 62.300 -0.502 0.000 1.089 231 V CB 0.936 32.163 31.823 -0.994 0.000 1.073 231 V HN 0.911 nan 8.190 nan 0.000 0.477 232 E N 1.400 121.442 120.200 -0.263 0.000 2.373 232 E HA 0.333 4.685 4.350 0.003 0.000 0.263 232 E C 0.132 176.650 176.600 -0.137 0.000 1.073 232 E CA -0.170 56.135 56.400 -0.159 0.000 0.894 232 E CB 1.092 30.729 29.700 -0.106 0.000 1.008 232 E HN 0.971 nan 8.360 nan 0.000 0.420 233 T N 1.634 116.162 114.554 -0.043 0.000 2.919 233 T HA 0.244 4.596 4.350 0.003 0.000 0.302 233 T C -0.107 174.651 174.700 0.097 0.000 1.031 233 T CA -0.733 61.410 62.100 0.071 0.000 1.127 233 T CB 0.612 69.585 68.868 0.175 0.000 0.952 233 T HN 0.674 nan 8.240 nan 0.000 0.540 234 R N 2.961 123.570 120.500 0.183 0.000 2.799 234 R HA 0.594 4.936 4.340 0.003 0.000 0.270 234 R C -3.357 173.109 176.300 0.278 0.000 1.010 234 R CA -2.312 53.914 56.100 0.211 0.000 0.916 234 R CB 0.272 30.633 30.300 0.102 0.000 1.228 234 R HN 0.466 nan 8.270 nan 0.000 0.469 235 P HA 0.258 nan 4.420 nan 0.000 0.274 235 P C -0.740 176.470 177.300 -0.150 0.000 1.237 235 P CA -0.208 62.770 63.100 -0.204 0.000 0.793 235 P CB 1.003 32.586 31.700 -0.195 0.000 0.977 236 A N 1.508 124.179 122.820 -0.249 0.000 2.284 236 A HA 0.647 4.968 4.320 0.003 0.000 0.317 236 A C 1.616 179.120 177.584 -0.133 0.000 1.120 236 A CA -0.213 51.743 52.037 -0.135 0.000 0.900 236 A CB -0.046 18.875 19.000 -0.131 0.000 1.319 236 A HN 0.453 nan 8.150 nan 0.000 0.494 237 R N 0.210 120.658 120.500 -0.086 0.000 2.189 237 R HA -0.028 4.314 4.340 0.003 0.000 0.218 237 R C 0.688 176.937 176.300 -0.085 0.000 1.074 237 R CA 1.812 57.866 56.100 -0.077 0.000 0.991 237 R CB -0.918 nan 30.300 nan 0.000 0.883 237 R HN 0.874 nan 8.270 nan 0.000 0.457 238 D N -2.228 118.116 120.400 -0.093 0.000 2.395 238 D HA 0.220 4.862 4.640 0.003 0.000 0.226 238 D C 1.018 177.256 176.300 -0.103 0.000 1.146 238 D CA 0.271 54.221 54.000 -0.082 0.000 0.830 238 D CB -0.223 40.541 40.800 -0.061 0.000 0.958 238 D HN 0.536 nan 8.370 nan 0.000 0.501 239 G N 0.266 108.977 108.800 -0.148 0.000 2.159 239 G HA2 -0.288 3.674 3.960 0.003 0.000 0.256 239 G HA3 -0.288 3.674 3.960 0.003 0.000 0.256 239 G C 0.522 175.288 174.900 -0.224 0.000 0.977 239 G CA 0.709 45.712 45.100 -0.162 0.000 0.652 239 G HN 0.773 nan 8.290 nan 0.000 0.531 240 T N -2.016 112.367 114.554 -0.285 0.000 2.893 240 T HA 0.823 5.175 4.350 0.003 0.000 0.279 240 T C 0.007 174.284 174.700 -0.705 0.000 0.991 240 T CA -0.796 61.140 62.100 -0.274 0.000 0.950 240 T CB 1.965 70.756 68.868 -0.128 0.000 1.223 240 T HN 0.345 nan 8.240 nan 0.000 0.585 241 F N -0.311 119.338 119.950 -0.501 0.000 2.618 241 F HA 0.722 5.251 4.527 0.003 0.000 0.332 241 F C 0.271 175.539 175.800 -0.886 0.000 1.061 241 F CA -0.983 56.627 58.000 -0.651 0.000 0.974 241 F CB 2.359 40.996 39.000 -0.604 0.000 1.310 241 F HN 0.694 nan 8.300 nan 0.000 0.491 242 Q N 1.536 121.261 119.800 -0.125 0.000 2.418 242 Q HA 0.556 4.898 4.340 0.003 0.000 0.282 242 Q C -1.730 174.496 176.000 0.376 0.000 1.044 242 Q CA -0.877 55.029 55.803 0.171 0.000 0.813 242 Q CB 3.024 31.883 28.738 0.202 0.000 1.428 242 Q HN 0.689 nan 8.270 nan 0.000 0.402 243 K N 1.630 122.318 120.400 0.481 0.000 2.607 243 K HA 0.592 4.914 4.320 0.003 0.000 0.287 243 K C -2.188 174.624 176.600 0.354 0.000 0.996 243 K CA -0.532 55.915 56.287 0.268 0.000 0.876 243 K CB 1.501 34.140 32.500 0.231 0.000 1.496 243 K HN 0.680 nan 8.250 nan 0.000 0.415 244 W N 0.156 121.472 121.300 0.027 0.000 3.059 244 W HA 0.747 5.409 4.660 0.003 0.000 0.329 244 W C -2.265 174.250 176.519 -0.006 0.000 1.246 244 W CA -0.721 56.598 57.345 -0.043 0.000 1.190 244 W CB 0.626 29.928 29.460 -0.264 0.000 1.423 244 W HN 0.655 nan 8.180 nan 0.000 0.571 245 A N 2.086 125.084 122.820 0.297 0.000 2.455 245 A HA 0.855 5.176 4.320 0.003 0.000 0.300 245 A C -0.824 177.099 177.584 0.565 0.000 1.040 245 A CA -0.278 51.942 52.037 0.305 0.000 0.697 245 A CB 1.418 20.568 19.000 0.251 0.000 1.265 245 A HN 1.456 nan 8.150 nan 0.000 0.407 246 S N 0.156 116.097 115.700 0.401 0.000 2.599 246 S HA 0.893 5.364 4.470 0.003 0.000 0.294 246 S C -0.541 174.040 174.600 -0.032 0.000 1.094 246 S CA -0.195 58.147 58.200 0.236 0.000 0.931 246 S CB 1.444 64.734 63.200 0.151 0.000 1.093 246 S HN 2.126 nan 8.310 nan 0.000 0.488 247 V N -1.319 118.394 119.914 -0.336 0.000 2.932 247 V HA 0.765 4.886 4.120 0.003 0.000 0.307 247 V C -0.852 174.973 176.094 -0.448 0.000 1.147 247 V CA -0.907 61.134 62.300 -0.431 0.000 0.951 247 V CB 1.226 32.621 31.823 -0.713 0.000 1.031 247 V HN 0.805 nan 8.190 nan 0.000 0.426 248 V N 4.869 124.589 119.914 -0.322 0.000 2.406 248 V HA 0.658 4.780 4.120 0.003 0.000 0.272 248 V C 0.376 176.246 176.094 -0.374 0.000 1.043 248 V CA 0.157 62.273 62.300 -0.307 0.000 0.915 248 V CB 1.221 32.930 31.823 -0.189 0.000 0.988 248 V HN 1.191 nan 8.190 nan 0.000 0.466 249 V N 3.938 123.576 119.914 -0.460 0.000 3.001 249 V HA 0.767 4.889 4.120 0.003 0.000 0.314 249 V C -2.873 173.075 176.094 -0.243 0.000 1.099 249 V CA -3.010 59.005 62.300 -0.475 0.000 0.989 249 V CB 2.147 33.372 31.823 -0.997 0.000 1.040 249 V HN 0.630 nan 8.190 nan 0.000 0.434 250 P HA 0.216 nan 4.420 nan 0.000 0.268 250 P C -0.480 176.800 177.300 -0.033 0.000 1.205 250 P CA -0.179 62.897 63.100 -0.042 0.000 0.771 250 P CB 0.354 32.068 31.700 0.023 0.000 0.858 251 L N 3.388 124.592 121.223 -0.032 0.000 2.559 251 L HA 0.282 4.624 4.340 0.003 0.000 0.274 251 L C 1.327 178.222 176.870 0.042 0.000 1.205 251 L CA 1.781 56.621 54.840 -0.001 0.000 0.907 251 L CB -1.169 40.887 42.059 -0.005 0.000 1.153 251 L HN 0.775 nan 8.230 nan 0.000 0.490 252 G N 3.609 112.459 108.800 0.082 0.000 2.176 252 G HA2 -0.265 3.697 3.960 0.003 0.000 0.232 252 G HA3 -0.265 3.697 3.960 0.003 0.000 0.232 252 G C 0.702 175.673 174.900 0.118 0.000 0.986 252 G CA 0.342 45.500 45.100 0.097 0.000 0.643 252 G HN 0.613 nan 8.290 nan 0.000 0.522 253 K N 0.595 121.076 120.400 0.136 0.000 2.758 253 K HA 0.210 4.532 4.320 0.003 0.000 0.208 253 K C 1.375 178.160 176.600 0.307 0.000 1.091 253 K CA 0.213 56.615 56.287 0.192 0.000 1.059 253 K CB 0.373 32.987 32.500 0.191 0.000 0.801 253 K HN 0.554 nan 8.250 nan 0.000 0.470 254 E N 0.397 120.761 120.200 0.274 0.000 2.435 254 E HA -0.109 4.242 4.350 0.003 0.000 0.195 254 E C 0.998 177.842 176.600 0.406 0.000 1.029 254 E CA 0.421 57.027 56.400 0.344 0.000 0.865 254 E CB 0.170 30.051 29.700 0.302 0.000 0.833 254 E HN 0.252 nan 8.360 nan 0.000 0.510 255 Q N 1.240 121.223 119.800 0.304 0.000 2.291 255 Q HA -0.056 4.285 4.340 0.003 0.000 0.205 255 Q C 1.456 177.581 176.000 0.207 0.000 0.970 255 Q CA 0.976 56.920 55.803 0.234 0.000 0.876 255 Q CB -0.126 28.706 28.738 0.157 0.000 0.935 255 Q HN 0.361 nan 8.270 nan 0.000 0.455 256 K N -0.572 119.948 120.400 0.199 0.000 2.418 256 K HA 0.022 4.344 4.320 0.003 0.000 0.195 256 K C -0.123 176.451 176.600 -0.043 0.000 1.035 256 K CA 0.229 56.538 56.287 0.038 0.000 1.003 256 K CB 0.291 32.741 32.500 -0.084 0.000 0.793 256 K HN 0.065 nan 8.250 nan 0.000 0.494 257 Y N 0.076 120.491 120.300 0.191 0.000 2.342 257 Y HA 0.297 4.848 4.550 0.002 0.000 0.334 257 Y C 0.301 176.499 175.900 0.496 0.000 1.067 257 Y CA -0.550 57.721 58.100 0.286 0.000 1.128 257 Y CB 2.037 40.552 38.460 0.092 0.000 1.200 257 Y HN -0.295 nan 8.280 nan 0.000 0.464 258 T N 2.699 117.672 114.554 0.699 0.000 2.912 258 T HA 0.396 4.748 4.350 0.003 0.000 0.299 258 T C -1.392 173.514 174.700 0.342 0.000 1.052 258 T CA -0.514 61.882 62.100 0.492 0.000 0.996 258 T CB 0.612 69.678 68.868 0.331 0.000 1.070 258 T HN 0.835 nan 8.240 nan 0.000 0.465 259 c N 4.862 123.345 118.600 -0.195 0.000 2.341 259 c HA 0.783 5.355 4.570 0.003 0.000 0.338 259 c C -0.744 173.161 174.090 -0.308 0.000 1.257 259 c CA -0.243 55.740 56.329 -0.577 0.000 1.883 259 c CB -0.933 40.938 42.510 -1.064 0.000 2.334 259 c HN 1.023 nan 8.230 nan 0.000 0.524 260 H N 2.569 121.499 119.070 -0.233 0.000 2.489 260 H HA 0.640 5.198 4.556 0.002 0.000 0.343 260 H C -0.562 174.689 175.328 -0.127 0.000 1.086 260 H CA -0.281 55.691 56.048 -0.128 0.000 1.198 260 H CB 1.696 31.417 29.762 -0.069 0.000 1.490 260 H HN 0.503 nan 8.280 nan 0.000 0.504 261 V N 3.327 123.218 119.914 -0.039 0.000 2.487 261 V HA 0.347 4.469 4.120 0.003 0.000 0.298 261 V C -0.283 175.795 176.094 -0.026 0.000 1.028 261 V CA -0.800 61.467 62.300 -0.055 0.000 0.860 261 V CB 1.758 33.531 31.823 -0.084 0.000 0.991 261 V HN 0.777 nan 8.190 nan 0.000 0.427 262 E N 3.819 124.002 120.200 -0.028 0.000 2.224 262 E HA 0.577 4.929 4.350 0.003 0.000 0.265 262 E C -1.304 175.299 176.600 0.006 0.000 0.878 262 E CA -0.632 55.762 56.400 -0.010 0.000 0.759 262 E CB 2.460 32.150 29.700 -0.017 0.000 1.164 262 E HN 0.755 nan 8.360 nan 0.000 0.414 263 H N 1.882 120.896 119.070 -0.093 0.000 3.079 263 H HA 0.016 4.575 4.556 0.006 0.000 0.356 263 H C 0.116 175.421 175.328 -0.038 0.000 1.221 263 H CA -0.271 55.718 56.048 -0.098 0.000 1.185 263 H CB 1.792 31.464 29.762 -0.150 0.000 1.882 263 H HN 0.788 nan 8.280 nan 0.000 0.543 264 E N 1.743 121.672 120.200 -0.451 0.000 2.401 264 E HA -0.047 4.305 4.350 0.003 0.000 0.199 264 E C 1.013 177.635 176.600 0.036 0.000 1.023 264 E CA 1.123 57.411 56.400 -0.187 0.000 0.859 264 E CB -0.043 29.522 29.700 -0.226 0.000 0.780 264 E HN 0.609 nan 8.360 nan 0.000 0.523 265 G N 0.927 109.929 108.800 0.337 0.000 3.088 265 G HA2 0.200 4.161 3.960 0.003 0.000 0.212 265 G HA3 0.200 4.161 3.960 0.003 0.000 0.212 265 G C 0.269 175.284 174.900 0.192 0.000 1.173 265 G CA -0.293 45.011 45.100 0.340 0.000 0.779 265 G HN 0.079 nan 8.290 nan 0.000 0.540 266 L N 0.466 121.777 121.223 0.146 0.000 2.346 266 L HA 0.365 4.706 4.340 0.003 0.000 0.274 266 L C -1.210 175.687 176.870 0.045 0.000 1.007 266 L CA -2.009 52.876 54.840 0.075 0.000 0.818 266 L CB 2.702 44.795 42.059 0.058 0.000 1.284 266 L HN -0.133 nan 8.230 nan 0.000 0.424 267 P HA -0.039 nan 4.420 nan 0.000 0.227 267 P C -0.355 176.952 177.300 0.012 0.000 1.161 267 P CA 0.848 63.959 63.100 0.019 0.000 0.788 267 P CB 0.519 32.228 31.700 0.016 0.000 0.822 268 E N -1.101 119.106 120.200 0.010 0.000 2.416 268 E HA 0.451 4.803 4.350 0.003 0.000 0.280 268 E C -3.284 173.320 176.600 0.006 0.000 1.055 268 E CA -2.430 53.974 56.400 0.007 0.000 0.825 268 E CB 0.380 30.083 29.700 0.005 0.000 1.312 268 E HN -0.276 nan 8.360 nan 0.000 0.452 269 P HA 0.059 nan 4.420 nan 0.000 0.266 269 P C -0.806 176.483 177.300 -0.018 0.000 1.195 269 P CA -0.045 63.064 63.100 0.014 0.000 0.768 269 P CB 0.403 32.138 31.700 0.058 0.000 0.838 270 L N 2.934 124.127 121.223 -0.051 0.000 2.282 270 L HA 0.447 4.788 4.340 0.003 0.000 0.288 270 L C 0.154 176.901 176.870 -0.205 0.000 1.033 270 L CA -0.357 54.425 54.840 -0.097 0.000 0.807 270 L CB 1.182 43.192 42.059 -0.083 0.000 1.209 270 L HN 0.435 nan 8.230 nan 0.000 0.423 271 T N 2.544 116.948 114.554 -0.250 0.000 2.797 271 T HA 0.719 5.071 4.350 0.003 0.000 0.279 271 T C -0.641 173.919 174.700 -0.232 0.000 0.991 271 T CA -0.692 61.150 62.100 -0.430 0.000 0.979 271 T CB 1.440 70.037 68.868 -0.451 0.000 0.943 271 T HN 0.266 nan 8.240 nan 0.000 0.444 272 L N 2.253 123.351 121.223 -0.209 0.000 2.309 272 L HA 0.798 5.139 4.340 0.003 0.000 0.261 272 L C 0.320 177.211 176.870 0.035 0.000 1.021 272 L CA -0.993 53.803 54.840 -0.072 0.000 0.823 272 L CB 2.156 44.183 42.059 -0.053 0.000 1.366 272 L HN 0.712 nan 8.230 nan 0.000 0.423 273 R N -0.563 120.018 120.500 0.135 0.000 2.799 273 R HA 0.276 4.618 4.340 0.003 0.000 0.270 273 R C -1.507 175.011 176.300 0.364 0.000 1.010 273 R CA -0.807 55.464 56.100 0.284 0.000 0.916 273 R CB 1.920 32.346 30.300 0.211 0.000 1.228 273 R HN 0.775 nan 8.270 nan 0.000 0.469 274 W N 2.315 123.777 121.300 0.269 0.000 2.443 274 W HA 0.186 4.847 4.660 0.002 0.000 0.335 274 W C -0.775 175.829 176.519 0.142 0.000 1.382 274 W CA 0.550 58.037 57.345 0.237 0.000 1.305 274 W CB 0.390 30.004 29.460 0.256 0.000 1.283 274 W HN 0.770 nan 8.180 nan 0.000 0.567 275 G N 0.000 108.529 108.800 -0.452 0.000 5.446 275 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 275 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 275 G CA 0.000 44.644 45.100 -0.760 0.000 0.502 275 G HN 0.000 nan 8.290 nan 0.000 0.925