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 3ecb_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 ETRPAGDGTF QKWASVVVPL DATA SEQUENCE GKEQKYTcHV EHEGLPEPLT LRW 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 0.000 174.336 174.600 -0.440 0.000 1.055 2 S CA 0.000 58.062 58.200 -0.229 0.000 1.107 2 S CB 0.000 63.151 63.200 -0.082 0.000 0.593 3 H N 0.161 119.252 119.070 0.035 0.000 2.949 3 H HA 0.842 5.447 4.556 0.081 0.000 0.356 3 H C -0.728 174.648 175.328 0.080 0.000 1.212 3 H CA -0.322 55.758 56.048 0.054 0.000 1.136 3 H CB 1.913 31.706 29.762 0.052 0.000 1.869 3 H HN 1.012 nan 8.280 nan 0.000 0.556 4 S N 0.967 116.816 115.700 0.249 0.000 2.549 4 S HA 0.500 5.013 4.470 0.072 0.000 0.280 4 S C -1.332 173.412 174.600 0.241 0.000 1.109 4 S CA -0.877 57.450 58.200 0.212 0.000 0.905 4 S CB 2.218 65.517 63.200 0.165 0.000 1.081 4 S HN 0.368 nan 8.310 nan 0.000 0.477 5 L N 2.176 123.552 121.223 0.255 0.000 2.325 5 L HA 0.720 5.103 4.340 0.072 0.000 0.281 5 L C -0.707 176.332 176.870 0.282 0.000 1.004 5 L CA -0.293 54.737 54.840 0.317 0.000 0.823 5 L CB 1.188 43.491 42.059 0.407 0.000 1.236 5 L HN 0.891 nan 8.230 nan 0.000 0.415 6 R N 4.499 125.117 120.500 0.197 0.000 2.621 6 R HA 0.472 4.855 4.340 0.072 0.000 0.284 6 R C -1.776 174.417 176.300 -0.177 0.000 0.998 6 R CA -0.697 55.404 56.100 0.001 0.000 0.895 6 R CB 2.117 32.335 30.300 -0.136 0.000 1.195 6 R HN 0.534 nan 8.270 nan 0.000 0.450 7 Y N 1.746 121.874 120.300 -0.288 0.000 2.341 7 Y HA 0.423 5.013 4.550 0.068 0.000 0.338 7 Y C -0.507 175.050 175.900 -0.573 0.000 0.965 7 Y CA -0.667 57.275 58.100 -0.262 0.000 1.108 7 Y CB 1.459 39.773 38.460 -0.243 0.000 1.180 7 Y HN 0.399 nan 8.280 nan 0.000 0.458 8 F N 2.933 122.868 119.950 -0.025 0.000 2.402 8 F HA 0.602 5.171 4.527 0.069 0.000 0.355 8 F C -0.515 175.217 175.800 -0.112 0.000 1.123 8 F CA -1.016 56.932 58.000 -0.086 0.000 1.021 8 F CB 1.189 40.176 39.000 -0.022 0.000 1.160 8 F HN 0.064 nan 8.300 nan 0.000 0.451 9 V N 2.479 122.378 119.914 -0.025 0.000 2.604 9 V HA 0.642 4.805 4.120 0.072 0.000 0.305 9 V C -0.417 175.635 176.094 -0.071 0.000 1.043 9 V CA -0.573 61.667 62.300 -0.099 0.000 0.888 9 V CB 2.225 34.050 31.823 0.003 0.000 0.995 9 V HN 0.781 nan 8.190 nan 0.000 0.429 10 T N 3.382 117.798 114.554 -0.230 0.000 2.921 10 T HA 0.745 5.138 4.350 0.072 0.000 0.297 10 T C -0.452 174.139 174.700 -0.181 0.000 1.013 10 T CA -0.404 61.625 62.100 -0.119 0.000 0.990 10 T CB 1.748 70.587 68.868 -0.049 0.000 1.023 10 T HN 0.943 nan 8.240 nan 0.000 0.447 11 A N 2.320 125.133 122.820 -0.012 0.000 2.318 11 A HA 0.836 5.199 4.320 0.072 0.000 0.317 11 A C -0.677 177.008 177.584 0.169 0.000 1.159 11 A CA -0.825 51.299 52.037 0.145 0.000 0.799 11 A CB 1.263 20.447 19.000 0.306 0.000 1.194 11 A HN 0.800 nan 8.150 nan 0.000 0.479 12 V N 3.783 123.778 119.914 0.136 0.000 2.483 12 V HA 0.653 4.816 4.120 0.072 0.000 0.297 12 V C 0.182 176.347 176.094 0.117 0.000 1.027 12 V CA 0.032 62.398 62.300 0.110 0.000 0.855 12 V CB 1.693 33.544 31.823 0.047 0.000 0.995 12 V HN 1.332 nan 8.190 nan 0.000 0.424 13 S N 6.634 122.418 115.700 0.140 0.000 2.592 13 S HA 0.621 5.133 4.470 0.072 0.000 0.271 13 S C 0.015 174.678 174.600 0.106 0.000 1.326 13 S CA -0.589 57.696 58.200 0.141 0.000 1.024 13 S CB 0.848 64.156 63.200 0.181 0.000 0.921 13 S HN 1.089 nan 8.310 nan 0.000 0.527 14 R N -0.441 120.135 120.500 0.127 0.000 2.754 14 R HA 0.350 4.733 4.340 0.072 0.000 0.255 14 R C -3.413 173.032 176.300 0.241 0.000 1.723 14 R CA -1.573 54.618 56.100 0.152 0.000 1.596 14 R CB -0.197 30.166 30.300 0.104 0.000 1.424 14 R HN 0.340 nan 8.270 nan 0.000 0.662 15 P HA -0.002 nan 4.420 nan 0.000 0.260 15 P C 0.960 178.337 177.300 0.128 0.000 1.172 15 P CA 1.850 65.033 63.100 0.139 0.000 0.760 15 P CB 0.851 32.617 31.700 0.110 0.000 0.773 16 G N 1.983 110.786 108.800 0.006 0.000 2.232 16 G HA2 -0.278 3.725 3.960 0.072 0.000 0.226 16 G HA3 -0.278 3.725 3.960 0.072 0.000 0.226 16 G C 0.367 174.993 174.900 -0.456 0.000 0.996 16 G CA -0.366 44.596 45.100 -0.230 0.000 0.626 16 G HN 0.454 nan 8.290 nan 0.000 0.509 17 F N 1.947 121.907 119.950 0.017 0.000 2.791 17 F HA 0.511 5.081 4.527 0.072 0.000 0.308 17 F C 1.646 177.458 175.800 0.020 0.000 1.138 17 F CA 0.645 58.654 58.000 0.015 0.000 1.294 17 F CB 0.761 39.768 39.000 0.011 0.000 0.975 17 F HN 0.834 nan 8.300 nan 0.000 0.512 18 G N 0.701 109.571 108.800 0.117 0.000 2.498 18 G HA2 -0.295 3.708 3.960 0.072 0.000 0.245 18 G HA3 -0.295 3.708 3.960 0.072 0.000 0.245 18 G C -0.155 174.806 174.900 0.103 0.000 1.204 18 G CA -0.396 44.757 45.100 0.089 0.000 0.933 18 G HN 0.337 nan 8.290 nan 0.000 0.574 19 E N 1.790 122.045 120.200 0.093 0.000 2.398 19 E HA 0.412 4.805 4.350 0.072 0.000 0.263 19 E C -1.936 174.732 176.600 0.113 0.000 1.046 19 E CA -1.098 55.358 56.400 0.094 0.000 0.908 19 E CB 0.482 30.234 29.700 0.086 0.000 0.963 19 E HN 0.235 nan 8.360 nan 0.000 0.431 20 P HA -0.038 nan 4.420 nan 0.000 0.267 20 P C -0.960 176.428 177.300 0.147 0.000 1.200 20 P CA 0.277 63.461 63.100 0.139 0.000 0.772 20 P CB 0.426 32.226 31.700 0.166 0.000 0.855 21 R N 2.417 122.989 120.500 0.121 0.000 2.389 21 R HA 0.210 4.593 4.340 0.072 0.000 0.295 21 R C -1.100 175.305 176.300 0.174 0.000 1.075 21 R CA -0.115 56.053 56.100 0.112 0.000 1.005 21 R CB -0.006 30.318 30.300 0.040 0.000 0.987 21 R HN 0.460 nan 8.270 nan 0.000 0.452 22 Y N 5.153 125.495 120.300 0.070 0.000 2.350 22 Y HA 0.425 5.017 4.550 0.071 0.000 0.338 22 Y C -1.092 174.894 175.900 0.143 0.000 0.961 22 Y CA -0.772 57.381 58.100 0.089 0.000 1.100 22 Y CB 1.414 39.963 38.460 0.149 0.000 1.179 22 Y HN 0.544 nan 8.280 nan 0.000 0.454 23 M N 5.191 124.455 119.600 -0.560 0.000 2.446 23 M HA 0.450 4.973 4.480 0.072 0.000 0.294 23 M C -1.450 174.577 176.300 -0.455 0.000 1.158 23 M CA -0.562 54.541 55.300 -0.328 0.000 0.899 23 M CB 2.890 35.375 32.600 -0.191 0.000 1.687 23 M HN 0.571 nan 8.290 nan 0.000 0.455 24 E N 1.632 121.715 120.200 -0.196 0.000 2.266 24 E HA 0.734 5.127 4.350 0.072 0.000 0.268 24 E C -1.528 175.019 176.600 -0.089 0.000 0.879 24 E CA -0.974 55.362 56.400 -0.107 0.000 0.762 24 E CB 3.402 33.127 29.700 0.042 0.000 1.199 24 E HN 0.336 nan 8.360 nan 0.000 0.422 25 V N 1.077 120.990 119.914 -0.001 0.000 2.686 25 V HA 0.617 4.779 4.120 0.072 0.000 0.306 25 V C 0.032 176.093 176.094 -0.056 0.000 1.065 25 V CA -0.843 61.413 62.300 -0.073 0.000 0.894 25 V CB 2.054 33.869 31.823 -0.013 0.000 1.004 25 V HN 0.792 nan 8.190 nan 0.000 0.424 26 G N 2.443 110.998 108.800 -0.407 0.000 2.416 26 G HA2 0.709 4.712 3.960 0.072 0.000 0.329 26 G HA3 0.709 4.712 3.960 0.072 0.000 0.329 26 G C -1.829 172.830 174.900 -0.401 0.000 1.173 26 G CA -0.423 44.272 45.100 -0.675 0.000 0.929 26 G HN 0.489 nan 8.290 nan 0.000 0.475 27 Y N 0.288 120.655 120.300 0.112 0.000 2.442 27 Y HA 0.455 5.049 4.550 0.074 0.000 0.344 27 Y C -0.106 176.039 175.900 0.408 0.000 0.976 27 Y CA -0.833 57.494 58.100 0.379 0.000 1.040 27 Y CB 2.887 41.534 38.460 0.312 0.000 1.228 27 Y HN 0.355 nan 8.280 nan 0.000 0.451 28 V N 4.482 124.698 119.914 0.502 0.000 2.370 28 V HA 0.239 4.402 4.120 0.072 0.000 0.279 28 V C -0.145 176.172 176.094 0.372 0.000 1.029 28 V CA -0.573 61.908 62.300 0.303 0.000 0.870 28 V CB 0.737 32.611 31.823 0.085 0.000 0.984 28 V HN 0.975 nan 8.190 nan 0.000 0.451 29 D N 4.060 124.652 120.400 0.320 0.000 3.771 29 D HA -0.298 4.385 4.640 0.072 0.000 0.145 29 D C 0.738 177.218 176.300 0.300 0.000 0.892 29 D CA 2.243 56.407 54.000 0.274 0.000 1.080 29 D CB -0.381 40.600 40.800 0.303 0.000 0.498 29 D HN 0.800 nan 8.370 nan 0.000 0.499 30 N N -0.362 118.539 118.700 0.335 0.000 2.279 30 N HA 0.234 5.017 4.740 0.072 0.000 0.226 30 N C -0.975 174.957 175.510 0.703 0.000 1.126 30 N CA 0.119 53.411 53.050 0.403 0.000 0.846 30 N CB 0.767 39.354 38.487 0.166 0.000 1.050 30 N HN 0.071 nan 8.380 nan 0.000 0.502 31 T N 0.439 115.402 114.554 0.682 0.000 2.788 31 T HA 0.118 4.511 4.350 0.072 0.000 0.296 31 T C -0.276 174.671 174.700 0.412 0.000 1.009 31 T CA -0.593 61.836 62.100 0.549 0.000 0.949 31 T CB 1.430 70.591 68.868 0.489 0.000 0.946 31 T HN 0.146 nan 8.240 nan 0.000 0.453 32 E N 2.913 123.175 120.200 0.103 0.000 2.376 32 E HA 0.141 4.534 4.350 0.072 0.000 0.266 32 E C -0.066 176.460 176.600 -0.124 0.000 1.009 32 E CA -0.071 56.061 56.400 -0.446 0.000 0.902 32 E CB 0.326 29.737 29.700 -0.483 0.000 0.972 32 E HN 0.757 nan 8.360 nan 0.000 0.439 33 F N 3.484 123.221 119.950 -0.356 0.000 2.856 33 F HA 0.243 4.814 4.527 0.075 0.000 0.338 33 F C -0.617 175.029 175.800 -0.256 0.000 1.005 33 F CA -0.352 57.423 58.000 -0.374 0.000 1.155 33 F CB 0.549 39.249 39.000 -0.501 0.000 1.010 33 F HN 0.149 nan 8.300 nan 0.000 0.587 34 V N -0.223 119.181 119.914 -0.849 0.000 3.049 34 V HA 0.738 4.901 4.120 0.072 0.000 0.309 34 V C -1.014 174.819 176.094 -0.434 0.000 1.148 34 V CA -1.100 60.921 62.300 -0.465 0.000 0.990 34 V CB 1.835 33.481 31.823 -0.295 0.000 1.039 34 V HN 0.447 nan 8.190 nan 0.000 0.430 35 R N 1.826 122.086 120.500 -0.399 0.000 2.643 35 R HA 0.701 5.084 4.340 0.072 0.000 0.269 35 R C -2.555 173.448 176.300 -0.496 0.000 1.037 35 R CA -0.556 55.288 56.100 -0.427 0.000 0.894 35 R CB 2.461 32.588 30.300 -0.288 0.000 1.238 35 R HN 0.880 nan 8.270 nan 0.000 0.459 36 F N 2.691 122.283 119.950 -0.596 0.000 2.540 36 F HA 0.467 5.035 4.527 0.069 0.000 0.317 36 F C -1.402 174.265 175.800 -0.223 0.000 1.104 36 F CA -0.506 57.255 58.000 -0.399 0.000 0.913 36 F CB 1.964 40.754 39.000 -0.350 0.000 1.170 36 F HN 0.484 nan 8.300 nan 0.000 0.450 37 D N 2.642 122.595 120.400 -0.745 0.000 2.575 37 D HA 0.164 4.847 4.640 0.072 0.000 0.250 37 D C 0.383 176.320 176.300 -0.605 0.000 1.279 37 D CA -0.096 53.620 54.000 -0.473 0.000 0.925 37 D CB 1.963 42.587 40.800 -0.294 0.000 1.261 37 D HN 0.506 nan 8.370 nan 0.000 0.567 38 S N 2.251 117.765 115.700 -0.309 0.000 2.500 38 S HA -0.130 4.383 4.470 0.072 0.000 0.239 38 S C 0.901 175.439 174.600 -0.103 0.000 0.989 38 S CA 0.688 58.809 58.200 -0.131 0.000 0.951 38 S CB 0.118 63.435 63.200 0.195 0.000 0.759 38 S HN 0.359 nan 8.310 nan 0.000 0.523 39 D N 1.744 122.073 120.400 -0.119 0.000 2.339 39 D HA 0.434 5.117 4.640 0.072 0.000 0.217 39 D C 0.746 176.981 176.300 -0.108 0.000 1.050 39 D CA 0.299 54.250 54.000 -0.083 0.000 0.856 39 D CB 0.287 41.048 40.800 -0.065 0.000 0.922 39 D HN 0.586 nan 8.370 nan 0.000 0.518 40 A N 0.583 123.302 122.820 -0.168 0.000 2.386 40 A HA 0.163 4.526 4.320 0.072 0.000 0.248 40 A C 0.294 177.810 177.584 -0.112 0.000 1.082 40 A CA -0.268 51.675 52.037 -0.155 0.000 0.789 40 A CB 0.284 19.155 19.000 -0.214 0.000 1.025 40 A HN -0.027 nan 8.150 nan 0.000 0.490 41 E N 2.108 122.255 120.200 -0.088 0.000 2.406 41 E HA 0.116 4.509 4.350 0.072 0.000 0.258 41 E C -0.492 176.067 176.600 -0.068 0.000 1.043 41 E CA 0.531 56.894 56.400 -0.063 0.000 0.929 41 E CB -0.116 29.552 29.700 -0.053 0.000 0.969 41 E HN 0.556 nan 8.360 nan 0.000 0.462 42 N N 2.956 121.626 118.700 -0.048 0.000 2.568 42 N HA -0.113 4.670 4.740 0.072 0.000 0.277 42 N C -2.525 172.948 175.510 -0.063 0.000 1.200 42 N CA 0.180 53.209 53.050 -0.034 0.000 0.702 42 N CB -0.970 37.502 38.487 -0.025 0.000 0.889 42 N HN 0.376 nan 8.380 nan 0.000 0.546 43 P HA 0.116 nan 4.420 nan 0.000 0.264 43 P C 0.038 177.321 177.300 -0.028 0.000 1.229 43 P CA 0.778 63.743 63.100 -0.225 0.000 0.780 43 P CB 0.559 32.121 31.700 -0.230 0.000 0.808 44 R N 2.132 122.612 120.500 -0.033 0.000 2.739 44 R HA 0.324 4.707 4.340 0.072 0.000 0.271 44 R C -0.656 175.853 176.300 0.349 0.000 1.010 44 R CA -0.969 55.294 56.100 0.272 0.000 0.897 44 R CB 1.240 31.642 30.300 0.169 0.000 1.236 44 R HN 0.274 nan 8.270 nan 0.000 0.466 45 Y N 1.763 122.333 120.300 0.451 0.000 2.717 45 Y HA -0.052 4.539 4.550 0.068 0.000 0.330 45 Y C 0.376 176.435 175.900 0.266 0.000 1.217 45 Y CA 1.215 59.569 58.100 0.424 0.000 1.506 45 Y CB 0.556 39.281 38.460 0.441 0.000 1.268 45 Y HN 0.229 nan 8.280 nan 0.000 0.561 46 E N 6.158 126.427 120.200 0.116 0.000 2.288 46 E HA 0.335 4.727 4.350 0.072 0.000 0.268 46 E C -2.755 173.787 176.600 -0.097 0.000 0.885 46 E CA -2.238 54.071 56.400 -0.151 0.000 0.767 46 E CB 1.801 31.385 29.700 -0.193 0.000 1.220 46 E HN 0.284 nan 8.360 nan 0.000 0.427 47 P HA 0.264 nan 4.420 nan 0.000 0.275 47 P C 0.117 177.330 177.300 -0.146 0.000 1.227 47 P CA -0.322 62.731 63.100 -0.078 0.000 0.781 47 P CB 1.087 32.681 31.700 -0.177 0.000 0.906 48 R N 0.713 121.117 120.500 -0.161 0.000 2.531 48 R HA 0.482 4.865 4.340 0.072 0.000 0.316 48 R C 0.233 176.415 176.300 -0.197 0.000 0.955 48 R CA -0.217 55.770 56.100 -0.187 0.000 1.120 48 R CB 0.543 30.711 30.300 -0.221 0.000 1.361 48 R HN 0.544 nan 8.270 nan 0.000 0.534 49 A N 0.423 123.071 122.820 -0.286 0.000 2.475 49 A HA 0.556 4.919 4.320 0.072 0.000 0.301 49 A C 0.617 177.957 177.584 -0.405 0.000 1.059 49 A CA -0.600 51.210 52.037 -0.378 0.000 0.710 49 A CB 2.071 20.695 19.000 -0.627 0.000 1.288 49 A HN -0.025 nan 8.150 nan 0.000 0.408 50 R N 1.159 121.524 120.500 -0.224 0.000 2.105 50 R HA -0.116 4.267 4.340 0.072 0.000 0.239 50 R C 1.664 177.939 176.300 -0.042 0.000 1.135 50 R CA 2.844 58.890 56.100 -0.090 0.000 0.967 50 R CB -0.263 30.043 30.300 0.010 0.000 0.861 50 R HN 0.922 nan 8.270 nan 0.000 0.442 51 W N -1.206 120.129 121.300 0.059 0.000 2.595 51 W HA 0.010 4.680 4.660 0.017 0.000 0.257 51 W C 1.123 177.694 176.519 0.086 0.000 1.267 51 W CA -0.104 57.274 57.345 0.055 0.000 1.300 51 W CB -0.539 28.936 29.460 0.025 0.000 1.120 51 W HN 0.072 nan 8.180 nan 0.000 0.618 52 I N 1.976 122.413 120.570 -0.222 0.000 3.059 52 I HA -0.083 4.130 4.170 0.072 0.000 0.270 52 I C 2.075 178.315 176.117 0.205 0.000 1.238 52 I CA 1.044 62.322 61.300 -0.037 0.000 1.478 52 I CB -0.386 37.498 38.000 -0.193 0.000 1.097 52 I HN -0.098 nan 8.210 nan 0.000 0.455 53 E N -0.221 120.076 120.200 0.162 0.000 2.463 53 E HA -0.266 4.127 4.350 0.072 0.000 0.201 53 E C 1.783 178.521 176.600 0.231 0.000 1.045 53 E CA 0.382 56.911 56.400 0.214 0.000 0.872 53 E CB -0.117 29.621 29.700 0.063 0.000 0.797 53 E HN 0.617 nan 8.360 nan 0.000 0.538 54 Q N 0.964 120.884 119.800 0.200 0.000 2.167 54 Q HA -0.106 4.277 4.340 0.072 0.000 0.202 54 Q C 0.248 176.350 176.000 0.170 0.000 0.970 54 Q CA 0.652 56.557 55.803 0.170 0.000 0.855 54 Q CB 0.360 29.199 28.738 0.168 0.000 0.911 54 Q HN 0.102 nan 8.270 nan 0.000 0.438 55 E N 0.751 121.038 120.200 0.145 0.000 2.414 55 E HA 0.059 4.452 4.350 0.072 0.000 0.263 55 E C -0.028 176.711 176.600 0.232 0.000 1.000 55 E CA 0.421 56.830 56.400 0.015 0.000 0.914 55 E CB 0.653 29.981 29.700 -0.619 0.000 0.948 55 E HN 0.356 nan 8.360 nan 0.000 0.444 56 G N 3.179 112.095 108.800 0.194 0.000 2.651 56 G HA2 0.113 4.116 3.960 0.072 0.000 0.260 56 G HA3 0.113 4.116 3.960 0.072 0.000 0.260 56 G C -1.332 173.789 174.900 0.369 0.000 1.216 56 G CA -0.864 44.391 45.100 0.258 0.000 0.913 56 G HN 0.316 nan 8.290 nan 0.000 0.535 57 P HA -0.158 nan 4.420 nan 0.000 0.218 57 P C 1.525 179.003 177.300 0.297 0.000 1.148 57 P CA 1.532 64.850 63.100 0.362 0.000 0.822 57 P CB 0.121 31.953 31.700 0.221 0.000 0.784 58 E N 0.023 120.351 120.200 0.213 0.000 2.110 58 E HA -0.233 4.160 4.350 0.072 0.000 0.193 58 E C 2.158 178.826 176.600 0.114 0.000 0.988 58 E CA 1.110 57.600 56.400 0.150 0.000 0.804 58 E CB -1.525 28.253 29.700 0.131 0.000 0.745 58 E HN 0.303 nan 8.360 nan 0.000 0.458 59 Y N 0.499 120.773 120.300 -0.043 0.000 2.145 59 Y HA -0.196 4.418 4.550 0.107 0.000 0.286 59 Y C 2.016 177.733 175.900 -0.305 0.000 1.145 59 Y CA 2.191 60.141 58.100 -0.250 0.000 1.148 59 Y CB -0.527 37.685 38.460 -0.414 0.000 0.981 59 Y HN -0.024 nan 8.280 nan 0.000 0.507 60 W N 0.396 121.844 121.300 0.246 0.000 2.381 60 W HA -0.106 4.588 4.660 0.057 0.000 0.301 60 W C 2.449 178.993 176.519 0.042 0.000 1.205 60 W CA 1.217 58.657 57.345 0.158 0.000 1.285 60 W CB -0.469 29.119 29.460 0.213 0.000 1.133 60 W HN 0.092 nan 8.180 nan 0.000 0.521 61 E N 0.977 121.318 120.200 0.236 0.000 2.051 61 E HA -0.212 4.181 4.350 0.072 0.000 0.192 61 E C 2.190 178.796 176.600 0.010 0.000 0.991 61 E CA 1.509 57.987 56.400 0.130 0.000 0.799 61 E CB -0.290 29.480 29.700 0.116 0.000 0.748 61 E HN 0.108 nan 8.360 nan 0.000 0.449 62 R N 0.111 120.563 120.500 -0.080 0.000 2.081 62 R HA -0.136 4.247 4.340 0.072 0.000 0.235 62 R C 1.889 178.016 176.300 -0.288 0.000 1.131 62 R CA 1.569 57.566 56.100 -0.172 0.000 0.960 62 R CB -0.088 30.084 30.300 -0.214 0.000 0.856 62 R HN 0.132 nan 8.270 nan 0.000 0.436 63 E N -0.245 119.682 120.200 -0.455 0.000 2.150 63 E HA -0.103 4.290 4.350 0.072 0.000 0.193 63 E C 1.917 178.258 176.600 -0.433 0.000 0.985 63 E CA 1.439 57.424 56.400 -0.690 0.000 0.814 63 E CB -0.209 28.814 29.700 -1.128 0.000 0.752 63 E HN 0.363 nan 8.360 nan 0.000 0.466 64 T N 1.083 115.592 114.554 -0.074 0.000 2.821 64 T HA -0.143 4.250 4.350 0.072 0.000 0.267 64 T C 1.914 176.610 174.700 -0.006 0.000 1.046 64 T CA 1.290 63.470 62.100 0.133 0.000 1.139 64 T CB -0.042 68.985 68.868 0.265 0.000 0.871 64 T HN 0.163 nan 8.240 nan 0.000 0.454 65 R N 0.986 121.459 120.500 -0.045 0.000 2.081 65 R HA -0.039 4.344 4.340 0.072 0.000 0.235 65 R C 2.581 178.819 176.300 -0.104 0.000 1.131 65 R CA 1.375 57.442 56.100 -0.055 0.000 0.960 65 R CB -0.180 30.090 30.300 -0.049 0.000 0.856 65 R HN 0.256 nan 8.270 nan 0.000 0.436 66 R N 0.143 120.546 120.500 -0.162 0.000 2.073 66 R HA -0.119 4.264 4.340 0.072 0.000 0.234 66 R C 2.152 178.362 176.300 -0.149 0.000 1.134 66 R CA 1.605 57.606 56.100 -0.166 0.000 0.952 66 R CB -0.381 29.770 30.300 -0.247 0.000 0.850 66 R HN 0.325 nan 8.270 nan 0.000 0.433 67 A N 1.268 123.961 122.820 -0.212 0.000 1.908 67 A HA -0.202 4.161 4.320 0.072 0.000 0.218 67 A C 2.023 179.410 177.584 -0.329 0.000 1.181 67 A CA 1.801 53.662 52.037 -0.292 0.000 0.627 67 A CB -0.371 18.161 19.000 -0.780 0.000 0.818 67 A HN 0.378 nan 8.150 nan 0.000 0.445 68 K N -0.990 119.258 120.400 -0.252 0.000 2.097 68 K HA -0.046 4.317 4.320 0.072 0.000 0.205 68 K C 2.132 178.662 176.600 -0.117 0.000 1.050 68 K CA 0.905 57.113 56.287 -0.131 0.000 0.938 68 K CB -0.366 32.127 32.500 -0.010 0.000 0.718 68 K HN 0.471 nan 8.250 nan 0.000 0.442 69 G N 1.517 110.259 108.800 -0.097 0.000 2.402 69 G HA2 -0.250 3.753 3.960 0.072 0.000 0.216 69 G HA3 -0.250 3.753 3.960 0.072 0.000 0.216 69 G C 1.312 176.163 174.900 -0.082 0.000 1.162 69 G CA 0.653 45.709 45.100 -0.073 0.000 0.777 69 G HN 0.179 nan 8.290 nan 0.000 0.539 70 N N 0.617 119.273 118.700 -0.073 0.000 2.069 70 N HA -0.113 4.670 4.740 0.072 0.000 0.191 70 N C 2.023 177.430 175.510 -0.171 0.000 1.031 70 N CA 1.327 54.385 53.050 0.013 0.000 0.852 70 N CB -0.460 38.151 38.487 0.206 0.000 1.018 70 N HN 0.607 nan 8.380 nan 0.000 0.423 71 E N 0.529 120.364 120.200 -0.609 0.000 2.097 71 E HA -0.230 4.163 4.350 0.072 0.000 0.196 71 E C 1.492 177.934 176.600 -0.263 0.000 1.000 71 E CA 1.080 56.956 56.400 -0.873 0.000 0.804 71 E CB 0.140 29.499 29.700 -0.568 0.000 0.740 71 E HN 0.316 nan 8.360 nan 0.000 0.454 72 Q N 0.083 119.795 119.800 -0.147 0.000 2.079 72 Q HA -0.089 4.294 4.340 0.072 0.000 0.200 72 Q C 2.410 178.379 176.000 -0.052 0.000 0.974 72 Q CA 1.335 57.098 55.803 -0.067 0.000 0.840 72 Q CB -0.211 28.494 28.738 -0.055 0.000 0.898 72 Q HN 0.202 nan 8.270 nan 0.000 0.430 73 S N 0.496 116.155 115.700 -0.067 0.000 2.383 73 S HA -0.053 4.460 4.470 0.072 0.000 0.227 73 S C 1.682 176.192 174.600 -0.151 0.000 1.026 73 S CA 0.769 58.895 58.200 -0.124 0.000 0.981 73 S CB -0.277 62.814 63.200 -0.182 0.000 0.818 73 S HN 0.269 nan 8.310 nan 0.000 0.472 74 F N 1.828 121.724 119.950 -0.090 0.000 2.234 74 F HA -0.008 4.562 4.527 0.071 0.000 0.299 74 F C 2.462 178.260 175.800 -0.003 0.000 1.087 74 F CA 0.901 58.896 58.000 -0.009 0.000 1.340 74 F CB -0.202 38.857 39.000 0.098 0.000 1.031 74 F HN 0.046 nan 8.300 nan 0.000 0.500 75 R N -0.293 120.284 120.500 0.129 0.000 2.081 75 R HA -0.129 4.254 4.340 0.072 0.000 0.235 75 R C 2.165 178.474 176.300 0.015 0.000 1.131 75 R CA 1.536 57.683 56.100 0.077 0.000 0.960 75 R CB -0.824 29.503 30.300 0.045 0.000 0.856 75 R HN 0.160 nan 8.270 nan 0.000 0.436 76 V N 1.543 121.438 119.914 -0.033 0.000 2.343 76 V HA -0.237 3.926 4.120 0.072 0.000 0.247 76 V C 1.587 177.604 176.094 -0.127 0.000 1.051 76 V CA 1.906 64.159 62.300 -0.080 0.000 1.036 76 V CB -0.429 31.337 31.823 -0.094 0.000 0.654 76 V HN 0.260 nan 8.190 nan 0.000 0.451 77 D N 0.077 120.388 120.400 -0.149 0.000 2.117 77 D HA -0.121 4.561 4.640 0.072 0.000 0.197 77 D C 2.151 178.336 176.300 -0.192 0.000 0.987 77 D CA 1.138 55.004 54.000 -0.223 0.000 0.829 77 D CB -0.257 40.370 40.800 -0.287 0.000 0.961 77 D HN 0.333 nan 8.370 nan 0.000 0.460 78 L N 0.452 121.648 121.223 -0.044 0.000 2.046 78 L HA -0.150 4.233 4.340 0.072 0.000 0.208 78 L C 2.609 179.440 176.870 -0.064 0.000 1.077 78 L CA 1.161 56.012 54.840 0.020 0.000 0.747 78 L CB -0.189 41.954 42.059 0.141 0.000 0.896 78 L HN -0.031 nan 8.230 nan 0.000 0.432 79 R N -0.898 119.553 120.500 -0.081 0.000 2.075 79 R HA -0.106 4.277 4.340 0.072 0.000 0.232 79 R C 2.256 178.431 176.300 -0.209 0.000 1.126 79 R CA 1.778 57.815 56.100 -0.105 0.000 0.963 79 R CB -0.701 29.552 30.300 -0.078 0.000 0.858 79 R HN 0.323 nan 8.270 nan 0.000 0.435 80 T N 1.202 115.570 114.554 -0.310 0.000 2.746 80 T HA -0.137 4.256 4.350 0.072 0.000 0.267 80 T C 1.974 176.239 174.700 -0.725 0.000 1.039 80 T CA 1.406 63.181 62.100 -0.543 0.000 1.142 80 T CB -0.233 68.260 68.868 -0.626 0.000 0.866 80 T HN 0.375 nan 8.240 nan 0.000 0.444 81 A N 1.399 123.872 122.820 -0.578 0.000 1.908 81 A HA -0.048 4.315 4.320 0.072 0.000 0.218 81 A C 2.296 179.740 177.584 -0.234 0.000 1.181 81 A CA 1.290 53.002 52.037 -0.542 0.000 0.627 81 A CB -0.913 17.543 19.000 -0.907 0.000 0.818 81 A HN 0.495 nan 8.150 nan 0.000 0.445 82 L N -1.107 120.003 121.223 -0.189 0.000 2.042 82 L HA -0.238 4.145 4.340 0.072 0.000 0.210 82 L C 2.917 179.757 176.870 -0.051 0.000 1.076 82 L CA 1.659 56.446 54.840 -0.087 0.000 0.749 82 L CB -0.529 41.485 42.059 -0.075 0.000 0.893 82 L HN 0.399 nan 8.230 nan 0.000 0.432 83 R N -1.188 119.231 120.500 -0.134 0.000 2.066 83 R HA -0.152 4.231 4.340 0.072 0.000 0.232 83 R C 2.347 178.639 176.300 -0.013 0.000 1.131 83 R CA 1.244 57.289 56.100 -0.093 0.000 0.955 83 R CB -0.489 29.720 30.300 -0.152 0.000 0.851 83 R HN 0.232 nan 8.270 nan 0.000 0.432 84 Y N -0.353 119.826 120.300 -0.201 0.000 2.207 84 Y HA -0.199 4.394 4.550 0.071 0.000 0.287 84 Y C 1.548 177.193 175.900 -0.426 0.000 1.156 84 Y CA 0.758 58.639 58.100 -0.365 0.000 1.182 84 Y CB -0.518 37.609 38.460 -0.555 0.000 0.979 84 Y HN 0.103 nan 8.280 nan 0.000 0.521 85 Y N -0.766 119.596 120.300 0.102 0.000 2.467 85 Y HA 0.165 4.757 4.550 0.071 0.000 0.250 85 Y C 0.855 176.791 175.900 0.060 0.000 1.155 85 Y CA -0.441 57.712 58.100 0.089 0.000 1.249 85 Y CB -0.322 38.214 38.460 0.127 0.000 1.146 85 Y HN 0.039 nan 8.280 nan 0.000 0.524 86 N N 1.765 120.544 118.700 0.132 0.000 2.714 86 N HA -0.239 4.544 4.740 0.072 0.000 0.253 86 N C -0.971 174.601 175.510 0.103 0.000 1.024 86 N CA 0.581 53.685 53.050 0.089 0.000 0.726 86 N CB -0.842 37.689 38.487 0.073 0.000 0.908 86 N HN 0.502 nan 8.380 nan 0.000 0.542 87 Q N -0.243 119.616 119.800 0.100 0.000 2.266 87 Q HA 0.447 4.830 4.340 0.072 0.000 0.261 87 Q C 0.187 176.238 176.000 0.084 0.000 0.985 87 Q CA -0.718 55.145 55.803 0.100 0.000 0.873 87 Q CB 1.509 30.288 28.738 0.068 0.000 1.306 87 Q HN 0.415 nan 8.270 nan 0.000 0.447 88 S N 0.462 116.229 115.700 0.112 0.000 2.573 88 S HA 0.177 4.690 4.470 0.072 0.000 0.277 88 S C 0.592 175.261 174.600 0.116 0.000 1.346 88 S CA 0.219 58.478 58.200 0.098 0.000 1.034 88 S CB 0.807 64.063 63.200 0.094 0.000 0.879 88 S HN 0.720 nan 8.310 nan 0.000 0.528 89 A N 2.965 125.835 122.820 0.084 0.000 2.278 89 A HA 0.365 4.728 4.320 0.072 0.000 0.212 89 A C 1.703 179.347 177.584 0.100 0.000 1.213 89 A CA 0.485 52.575 52.037 0.088 0.000 0.840 89 A CB -0.836 18.196 19.000 0.053 0.000 0.866 89 A HN 1.051 nan 8.150 nan 0.000 0.489 90 G N -0.517 108.343 108.800 0.099 0.000 2.838 90 G HA2 0.378 4.381 3.960 0.072 0.000 0.210 90 G HA3 0.378 4.381 3.960 0.072 0.000 0.210 90 G C 0.732 175.685 174.900 0.089 0.000 1.153 90 G CA 0.635 45.785 45.100 0.082 0.000 0.778 90 G HN 0.672 nan 8.290 nan 0.000 0.539 91 G N -0.230 108.640 108.800 0.116 0.000 2.434 91 G HA2 0.426 4.429 3.960 0.072 0.000 0.330 91 G HA3 0.426 4.429 3.960 0.072 0.000 0.330 91 G C -0.409 174.480 174.900 -0.019 0.000 1.155 91 G CA -0.134 44.980 45.100 0.024 0.000 0.917 91 G HN 0.178 nan 8.290 nan 0.000 0.493 92 S N 0.065 115.671 115.700 -0.156 0.000 2.545 92 S HA 0.462 4.974 4.470 0.072 0.000 0.275 92 S C -0.334 174.026 174.600 -0.400 0.000 1.299 92 S CA -0.605 57.515 58.200 -0.135 0.000 1.048 92 S CB 0.103 63.251 63.200 -0.087 0.000 0.938 92 S HN 0.567 nan 8.310 nan 0.000 0.496 93 H N 1.825 120.904 119.070 0.016 0.000 2.894 93 H HA 0.469 5.068 4.556 0.071 0.000 0.368 93 H C -0.735 174.585 175.328 -0.013 0.000 1.181 93 H CA -0.667 55.352 56.048 -0.049 0.000 1.146 93 H CB 1.986 31.756 29.762 0.012 0.000 1.839 93 H HN 0.541 nan 8.280 nan 0.000 0.557 94 T N 2.203 116.768 114.554 0.018 0.000 2.861 94 T HA 0.444 4.837 4.350 0.072 0.000 0.287 94 T C -0.112 174.697 174.700 0.182 0.000 1.003 94 T CA -0.675 61.471 62.100 0.076 0.000 0.977 94 T CB 1.331 70.207 68.868 0.012 0.000 0.996 94 T HN 0.201 nan 8.240 nan 0.000 0.448 95 L N 3.024 124.434 121.223 0.313 0.000 2.356 95 L HA 0.507 4.890 4.340 0.072 0.000 0.277 95 L C -0.246 176.878 176.870 0.424 0.000 0.996 95 L CA -0.648 54.463 54.840 0.451 0.000 0.822 95 L CB 1.882 44.286 42.059 0.575 0.000 1.256 95 L HN 0.555 nan 8.230 nan 0.000 0.413 96 Q N 3.226 123.289 119.800 0.437 0.000 2.351 96 Q HA 0.494 4.876 4.340 0.072 0.000 0.273 96 Q C -1.554 174.765 176.000 0.532 0.000 1.077 96 Q CA -0.575 55.460 55.803 0.387 0.000 0.843 96 Q CB 3.219 32.115 28.738 0.263 0.000 1.367 96 Q HN 0.639 nan 8.270 nan 0.000 0.449 97 W N 4.192 125.547 121.300 0.092 0.000 3.216 97 W HA 0.426 5.130 4.660 0.074 0.000 0.335 97 W C -2.352 174.044 176.519 -0.206 0.000 1.077 97 W CA -0.706 56.543 57.345 -0.160 0.000 1.252 97 W CB 1.383 30.909 29.460 0.110 0.000 1.312 97 W HN 0.485 nan 8.180 nan 0.000 0.446 98 M N 5.818 125.211 119.600 -0.345 0.000 2.326 98 M HA 0.710 5.233 4.480 0.072 0.000 0.306 98 M C -1.541 174.304 176.300 -0.758 0.000 1.054 98 M CA 0.026 54.958 55.300 -0.613 0.000 0.922 98 M CB 1.727 34.092 32.600 -0.392 0.000 1.632 98 M HN 0.598 nan 8.290 nan 0.000 0.436 99 A N 3.046 125.349 122.820 -0.862 0.000 2.515 99 A HA 0.992 5.355 4.320 0.072 0.000 0.298 99 A C -0.542 176.971 177.584 -0.118 0.000 1.059 99 A CA 0.081 51.792 52.037 -0.544 0.000 0.698 99 A CB 1.822 20.116 19.000 -1.177 0.000 1.289 99 A HN 1.153 nan 8.150 nan 0.000 0.404 100 G N -1.067 107.861 108.800 0.212 0.000 2.315 100 G HA2 0.592 4.595 3.960 0.072 0.000 0.294 100 G HA3 0.592 4.595 3.960 0.072 0.000 0.294 100 G C -0.850 174.265 174.900 0.360 0.000 1.300 100 G CA 0.228 45.511 45.100 0.305 0.000 0.843 100 G HN 2.298 nan 8.290 nan 0.000 0.527 101 c N -0.590 118.185 118.600 0.293 0.000 2.609 101 c HA 0.828 5.441 4.570 0.072 0.000 0.313 101 c C -1.255 172.970 174.090 0.224 0.000 1.175 101 c CA -1.323 55.139 56.329 0.222 0.000 1.434 101 c CB 1.479 44.062 42.510 0.121 0.000 2.005 101 c HN 0.639 nan 8.230 nan 0.000 0.471 102 D N 1.813 122.334 120.400 0.202 0.000 2.233 102 D HA 0.670 5.353 4.640 0.072 0.000 0.240 102 D C -0.506 175.854 176.300 0.099 0.000 1.074 102 D CA 0.005 54.104 54.000 0.166 0.000 0.838 102 D CB 2.009 42.915 40.800 0.178 0.000 1.124 102 D HN 0.573 nan 8.370 nan 0.000 0.475 103 V N 2.413 122.387 119.914 0.099 0.000 2.686 103 V HA 0.200 4.363 4.120 0.072 0.000 0.306 103 V C 0.259 176.395 176.094 0.071 0.000 1.065 103 V CA -1.020 61.325 62.300 0.076 0.000 0.894 103 V CB 2.261 34.134 31.823 0.082 0.000 1.004 103 V HN 0.337 nan 8.190 nan 0.000 0.424 104 E N 1.732 121.957 120.200 0.041 0.000 2.409 104 E HA 0.104 4.496 4.350 0.072 0.000 0.257 104 E C 1.317 177.955 176.600 0.063 0.000 1.150 104 E CA 0.508 56.927 56.400 0.031 0.000 0.942 104 E CB 1.065 30.772 29.700 0.011 0.000 0.979 104 E HN 0.859 nan 8.360 nan 0.000 0.447 105 S N 0.514 116.256 115.700 0.069 0.000 2.474 105 S HA -0.166 4.347 4.470 0.072 0.000 0.235 105 S C 0.893 175.521 174.600 0.047 0.000 0.997 105 S CA 1.191 59.454 58.200 0.104 0.000 0.949 105 S CB -0.116 63.146 63.200 0.102 0.000 0.766 105 S HN 0.519 nan 8.310 nan 0.000 0.517 106 D N 0.293 120.708 120.400 0.025 0.000 2.328 106 D HA 0.268 4.951 4.640 0.072 0.000 0.226 106 D C 1.371 177.671 176.300 -0.001 0.000 1.066 106 D CA 0.541 54.545 54.000 0.007 0.000 0.861 106 D CB -0.554 40.247 40.800 0.002 0.000 0.912 106 D HN 0.560 nan 8.370 nan 0.000 0.521 107 G N 0.259 109.063 108.800 0.006 0.000 2.176 107 G HA2 -0.295 3.708 3.960 0.072 0.000 0.232 107 G HA3 -0.295 3.708 3.960 0.072 0.000 0.232 107 G C 0.248 175.147 174.900 -0.003 0.000 0.986 107 G CA -0.262 44.835 45.100 -0.004 0.000 0.643 107 G HN 0.428 nan 8.290 nan 0.000 0.522 108 R N -0.035 120.466 120.500 0.001 0.000 2.389 108 R HA 0.452 4.834 4.340 0.072 0.000 0.295 108 R C 0.240 176.542 176.300 0.003 0.000 1.075 108 R CA -0.608 55.490 56.100 -0.002 0.000 1.005 108 R CB 0.905 31.203 30.300 -0.004 0.000 0.987 108 R HN 0.234 nan 8.270 nan 0.000 0.452 109 L N 4.496 125.716 121.223 -0.004 0.000 2.360 109 L HA 0.058 4.440 4.340 0.072 0.000 0.276 109 L C 0.492 177.356 176.870 -0.009 0.000 1.121 109 L CA 0.632 55.471 54.840 -0.003 0.000 0.845 109 L CB 0.611 42.662 42.059 -0.013 0.000 1.143 109 L HN 0.719 nan 8.230 nan 0.000 0.452 110 L N 3.444 124.666 121.223 -0.001 0.000 2.253 110 L HA 0.270 4.653 4.340 0.072 0.000 0.205 110 L C 0.461 177.307 176.870 -0.041 0.000 1.078 110 L CA 0.119 54.953 54.840 -0.010 0.000 0.805 110 L CB 0.013 42.077 42.059 0.009 0.000 0.963 110 L HN 0.686 nan 8.230 nan 0.000 0.459 111 R N -0.612 119.852 120.500 -0.061 0.000 2.633 111 R HA 0.491 4.874 4.340 0.072 0.000 0.255 111 R C -1.138 175.018 176.300 -0.241 0.000 1.106 111 R CA -0.064 55.922 56.100 -0.190 0.000 0.959 111 R CB 1.303 31.459 30.300 -0.241 0.000 1.259 111 R HN -0.018 nan 8.270 nan 0.000 0.453 112 G N 2.423 111.041 108.800 -0.303 0.000 2.448 112 G HA2 0.622 4.625 3.960 0.072 0.000 0.324 112 G HA3 0.622 4.625 3.960 0.072 0.000 0.324 112 G C -1.652 173.070 174.900 -0.296 0.000 1.203 112 G CA -0.358 44.644 45.100 -0.163 0.000 0.954 112 G HN 0.340 nan 8.290 nan 0.000 0.480 113 Y N 0.043 120.449 120.300 0.177 0.000 2.446 113 Y HA 0.657 5.249 4.550 0.070 0.000 0.345 113 Y C -0.662 175.438 175.900 0.332 0.000 0.984 113 Y CA -1.088 57.127 58.100 0.191 0.000 1.058 113 Y CB 2.756 41.267 38.460 0.086 0.000 1.220 113 Y HN 0.552 nan 8.280 nan 0.000 0.455 114 W N 6.117 127.614 121.300 0.329 0.000 2.525 114 W HA 0.279 4.981 4.660 0.070 0.000 0.294 114 W C -1.974 174.913 176.519 0.614 0.000 1.044 114 W CA -0.559 57.050 57.345 0.440 0.000 1.169 114 W CB 1.431 31.182 29.460 0.485 0.000 1.042 114 W HN 0.781 nan 8.180 nan 0.000 0.316 115 Q N 3.149 123.252 119.800 0.505 0.000 2.416 115 Q HA 0.738 5.121 4.340 0.072 0.000 0.281 115 Q C -1.975 174.219 176.000 0.323 0.000 1.067 115 Q CA -0.787 55.351 55.803 0.558 0.000 0.809 115 Q CB 3.029 32.042 28.738 0.457 0.000 1.418 115 Q HN 0.149 nan 8.270 nan 0.000 0.411 116 F N -0.078 120.213 119.950 0.568 0.000 2.588 116 F HA 0.866 5.437 4.527 0.073 0.000 0.314 116 F C -0.529 175.538 175.800 0.446 0.000 1.069 116 F CA -0.816 57.496 58.000 0.520 0.000 0.931 116 F CB 2.700 41.998 39.000 0.496 0.000 1.260 116 F HN 0.828 nan 8.300 nan 0.000 0.465 117 A N 1.537 124.704 122.820 0.580 0.000 2.449 117 A HA 0.712 5.075 4.320 0.072 0.000 0.302 117 A C -2.437 175.401 177.584 0.424 0.000 1.048 117 A CA -0.615 51.694 52.037 0.454 0.000 0.708 117 A CB 1.289 20.479 19.000 0.315 0.000 1.274 117 A HN 0.692 nan 8.150 nan 0.000 0.410 118 Y N 1.310 121.735 120.300 0.208 0.000 2.364 118 Y HA 0.439 5.031 4.550 0.071 0.000 0.340 118 Y C -0.074 175.864 175.900 0.063 0.000 0.975 118 Y CA -0.743 57.409 58.100 0.087 0.000 1.089 118 Y CB 1.206 39.645 38.460 -0.034 0.000 1.192 118 Y HN 0.886 nan 8.280 nan 0.000 0.454 119 D N 4.442 124.558 120.400 -0.474 0.000 2.737 119 D HA -0.199 4.484 4.640 0.072 0.000 0.233 119 D C 1.136 177.361 176.300 -0.124 0.000 1.155 119 D CA 2.022 55.806 54.000 -0.360 0.000 0.667 119 D CB -1.138 39.358 40.800 -0.506 0.000 1.060 119 D HN 1.238 nan 8.370 nan 0.000 0.427 120 G N -2.229 106.559 108.800 -0.019 0.000 2.175 120 G HA2 -0.309 3.694 3.960 0.072 0.000 0.244 120 G HA3 -0.309 3.694 3.960 0.072 0.000 0.244 120 G C 0.401 175.343 174.900 0.069 0.000 0.982 120 G CA 0.240 45.357 45.100 0.028 0.000 0.641 120 G HN 0.609 nan 8.290 nan 0.000 0.527 121 C N 0.856 120.219 119.300 0.106 0.000 2.634 121 C HA 0.617 5.120 4.460 0.072 0.000 0.313 121 C C 0.100 175.228 174.990 0.229 0.000 1.198 121 C CA -1.332 57.770 59.018 0.141 0.000 1.605 121 C CB 1.561 29.372 27.740 0.118 0.000 2.196 121 C HN 0.447 nan 8.230 nan 0.000 0.486 122 D N 0.667 121.198 120.400 0.220 0.000 2.583 122 D HA -0.017 4.666 4.640 0.072 0.000 0.232 122 D C -0.048 176.459 176.300 0.345 0.000 1.128 122 D CA 0.784 54.947 54.000 0.272 0.000 0.859 122 D CB 0.504 41.429 40.800 0.208 0.000 1.169 122 D HN 0.717 nan 8.370 nan 0.000 0.481 123 Y N 2.735 123.197 120.300 0.271 0.000 2.624 123 Y HA 0.385 4.978 4.550 0.071 0.000 0.260 123 Y C 0.237 176.253 175.900 0.193 0.000 1.090 123 Y CA 0.058 58.302 58.100 0.240 0.000 1.347 123 Y CB 0.618 39.243 38.460 0.274 0.000 1.349 123 Y HN 0.423 nan 8.280 nan 0.000 0.502 124 I N 0.715 121.491 120.570 0.343 0.000 2.827 124 I HA 0.664 4.877 4.170 0.072 0.000 0.298 124 I C -1.855 174.635 176.117 0.621 0.000 1.235 124 I CA -1.020 60.441 61.300 0.267 0.000 1.021 124 I CB 2.074 40.053 38.000 -0.034 0.000 1.259 124 I HN 0.189 nan 8.210 nan 0.000 0.427 125 A N 6.300 129.498 122.820 0.630 0.000 2.455 125 A HA 0.636 4.999 4.320 0.072 0.000 0.300 125 A C -1.654 176.330 177.584 0.667 0.000 1.040 125 A CA -0.524 51.916 52.037 0.672 0.000 0.697 125 A CB 1.594 20.856 19.000 0.435 0.000 1.265 125 A HN 0.631 nan 8.150 nan 0.000 0.407 126 L N 2.449 124.008 121.223 0.559 0.000 2.410 126 L HA 0.234 4.617 4.340 0.072 0.000 0.273 126 L C 0.203 177.071 176.870 -0.003 0.000 1.144 126 L CA 0.082 54.887 54.840 -0.059 0.000 0.863 126 L CB -0.158 41.779 42.059 -0.203 0.000 1.140 126 L HN 0.721 nan 8.230 nan 0.000 0.463 127 N N 3.160 121.800 118.700 -0.099 0.000 2.326 127 N HA -0.038 4.745 4.740 0.072 0.000 0.239 127 N C 0.781 176.241 175.510 -0.083 0.000 1.301 127 N CA -0.067 52.957 53.050 -0.044 0.000 0.909 127 N CB 0.336 38.797 38.487 -0.044 0.000 1.156 127 N HN 0.696 nan 8.380 nan 0.000 0.462 128 E N 0.043 120.205 120.200 -0.063 0.000 2.204 128 E HA -0.204 4.189 4.350 0.072 0.000 0.195 128 E C 0.389 176.932 176.600 -0.094 0.000 0.990 128 E CA 1.082 57.428 56.400 -0.090 0.000 0.821 128 E CB 0.059 29.720 29.700 -0.066 0.000 0.750 128 E HN 0.553 nan 8.360 nan 0.000 0.477 129 D N 0.257 120.605 120.400 -0.087 0.000 2.350 129 D HA -0.194 4.489 4.640 0.072 0.000 0.216 129 D C 1.043 177.274 176.300 -0.115 0.000 0.968 129 D CA 0.460 54.408 54.000 -0.087 0.000 0.894 129 D CB -0.389 40.367 40.800 -0.073 0.000 0.909 129 D HN 0.366 nan 8.370 nan 0.000 0.520 130 L N -1.637 119.494 121.223 -0.154 0.000 4.001 130 L HA -0.307 4.076 4.340 0.072 0.000 0.413 130 L C 1.020 177.752 176.870 -0.231 0.000 1.185 130 L CA 0.910 55.633 54.840 -0.194 0.000 0.963 130 L CB -1.613 40.368 42.059 -0.129 0.000 1.976 130 L HN 0.201 nan 8.230 nan 0.000 0.939 131 K N -1.308 118.947 120.400 -0.241 0.000 2.550 131 K HA 0.173 4.536 4.320 0.072 0.000 0.205 131 K C 0.835 177.286 176.600 -0.248 0.000 1.429 131 K CA 0.943 57.110 56.287 -0.201 0.000 0.997 131 K CB 1.054 33.489 32.500 -0.107 0.000 1.328 131 K HN 0.460 nan 8.250 nan 0.000 0.546 132 T N -1.752 112.635 114.554 -0.278 0.000 2.930 132 T HA 0.568 4.961 4.350 0.072 0.000 0.290 132 T C -1.240 173.281 174.700 -0.299 0.000 1.052 132 T CA -0.835 61.150 62.100 -0.192 0.000 1.017 132 T CB 1.280 70.129 68.868 -0.032 0.000 1.137 132 T HN 0.083 nan 8.240 nan 0.000 0.511 133 W N 0.133 121.489 121.300 0.094 0.000 2.666 133 W HA 0.574 5.276 4.660 0.071 0.000 0.334 133 W C -0.281 176.283 176.519 0.076 0.000 1.051 133 W CA -0.744 56.675 57.345 0.124 0.000 1.224 133 W CB 1.912 31.463 29.460 0.152 0.000 1.405 133 W HN 0.579 nan 8.180 nan 0.000 0.513 134 T N 2.688 117.439 114.554 0.329 0.000 2.749 134 T HA 0.603 4.996 4.350 0.072 0.000 0.287 134 T C -0.189 174.608 174.700 0.161 0.000 0.970 134 T CA -0.357 61.861 62.100 0.198 0.000 0.980 134 T CB 0.558 69.524 68.868 0.164 0.000 0.924 134 T HN 0.474 nan 8.240 nan 0.000 0.456 135 A N 2.302 125.154 122.820 0.053 0.000 2.276 135 A HA 0.735 5.098 4.320 0.072 0.000 0.316 135 A C 1.211 178.760 177.584 -0.059 0.000 1.229 135 A CA -0.630 51.360 52.037 -0.078 0.000 0.851 135 A CB 0.632 19.529 19.000 -0.172 0.000 1.165 135 A HN 0.934 nan 8.150 nan 0.000 0.513 136 A N 2.084 124.862 122.820 -0.071 0.000 2.072 136 A HA 0.357 4.720 4.320 0.072 0.000 0.216 136 A C 0.649 178.233 177.584 0.000 0.000 1.156 136 A CA 1.549 53.591 52.037 0.008 0.000 0.701 136 A CB -0.244 18.802 19.000 0.076 0.000 0.816 136 A HN 0.925 nan 8.150 nan 0.000 0.458 137 D N -4.088 116.276 120.400 -0.060 0.000 2.759 137 D HA 0.294 4.976 4.640 0.072 0.000 0.321 137 D C 0.492 176.721 176.300 -0.119 0.000 1.267 137 D CA -0.639 53.343 54.000 -0.029 0.000 0.933 137 D CB -0.174 40.679 40.800 0.087 0.000 1.431 137 D HN -0.176 nan 8.370 nan 0.000 0.504 138 M N 0.002 119.540 119.600 -0.103 0.000 2.254 138 M HA 0.118 4.641 4.480 0.072 0.000 0.265 138 M C 1.973 178.093 176.300 -0.300 0.000 1.066 138 M CA 1.539 56.736 55.300 -0.171 0.000 1.123 138 M CB -1.474 31.050 32.600 -0.126 0.000 1.388 138 M HN 0.667 nan 8.290 nan 0.000 0.425 139 A N 0.507 123.121 122.820 -0.344 0.000 1.902 139 A HA 0.026 4.389 4.320 0.072 0.000 0.217 139 A C 2.414 179.638 177.584 -0.599 0.000 1.181 139 A CA 2.007 53.704 52.037 -0.567 0.000 0.623 139 A CB -0.866 17.762 19.000 -0.620 0.000 0.818 139 A HN 0.465 nan 8.150 nan 0.000 0.443 140 A N -1.367 121.087 122.820 -0.610 0.000 2.067 140 A HA -0.122 4.240 4.320 0.072 0.000 0.219 140 A C 2.035 179.251 177.584 -0.614 0.000 1.158 140 A CA 1.386 52.849 52.037 -0.956 0.000 0.661 140 A CB -0.356 17.999 19.000 -1.075 0.000 0.801 140 A HN 0.512 nan 8.150 nan 0.000 0.452 141 Q N -0.339 119.198 119.800 -0.439 0.000 2.230 141 Q HA -0.043 4.340 4.340 0.072 0.000 0.202 141 Q C 2.006 177.793 176.000 -0.356 0.000 0.963 141 Q CA 1.013 56.620 55.803 -0.326 0.000 0.866 141 Q CB -0.274 28.326 28.738 -0.230 0.000 0.931 141 Q HN 0.802 nan 8.270 nan 0.000 0.452 142 I N 0.196 120.495 120.570 -0.453 0.000 2.252 142 I HA -0.241 3.971 4.170 0.072 0.000 0.245 142 I C 2.114 177.968 176.117 -0.438 0.000 1.102 142 I CA 1.221 62.255 61.300 -0.444 0.000 1.385 142 I CB -0.438 37.170 38.000 -0.653 0.000 1.064 142 I HN 0.118 nan 8.210 nan 0.000 0.414 143 T N 0.362 114.578 114.554 -0.563 0.000 2.708 143 T HA -0.210 4.183 4.350 0.072 0.000 0.266 143 T C 2.021 176.184 174.700 -0.894 0.000 1.037 143 T CA 1.316 62.950 62.100 -0.777 0.000 1.146 143 T CB -0.302 68.015 68.868 -0.917 0.000 0.865 143 T HN 0.283 nan 8.240 nan 0.000 0.435 144 R N 0.906 121.005 120.500 -0.669 0.000 2.094 144 R HA -0.100 4.283 4.340 0.072 0.000 0.239 144 R C 2.621 178.783 176.300 -0.229 0.000 1.137 144 R CA 1.529 57.365 56.100 -0.440 0.000 0.943 144 R CB -0.129 30.033 30.300 -0.231 0.000 0.850 144 R HN 0.307 nan 8.270 nan 0.000 0.433 145 R N 0.283 120.664 120.500 -0.198 0.000 2.091 145 R HA -0.150 4.233 4.340 0.072 0.000 0.238 145 R C 2.385 178.646 176.300 -0.066 0.000 1.136 145 R CA 1.981 58.019 56.100 -0.103 0.000 0.959 145 R CB -0.141 30.092 30.300 -0.111 0.000 0.856 145 R HN 0.256 nan 8.270 nan 0.000 0.437 146 K N -0.739 119.592 120.400 -0.115 0.000 2.057 146 K HA -0.158 4.205 4.320 0.072 0.000 0.207 146 K C 1.783 178.476 176.600 0.155 0.000 1.049 146 K CA 1.285 57.567 56.287 -0.008 0.000 0.931 146 K CB -0.051 32.428 32.500 -0.034 0.000 0.714 146 K HN 0.207 nan 8.250 nan 0.000 0.440 147 W N 1.721 122.911 121.300 -0.184 0.000 2.518 147 W HA 0.005 4.708 4.660 0.073 0.000 0.273 147 W C 1.851 178.361 176.519 -0.014 0.000 1.247 147 W CA 0.256 57.489 57.345 -0.185 0.000 1.288 147 W CB -0.397 28.757 29.460 -0.510 0.000 1.107 147 W HN 0.092 nan 8.180 nan 0.000 0.586 148 E N 0.251 120.584 120.200 0.221 0.000 2.072 148 E HA -0.217 4.176 4.350 0.072 0.000 0.191 148 E C 2.045 178.721 176.600 0.126 0.000 0.985 148 E CA 1.415 57.937 56.400 0.203 0.000 0.801 148 E CB -0.655 29.136 29.700 0.152 0.000 0.750 148 E HN 0.465 nan 8.360 nan 0.000 0.452 149 Q N 0.600 120.453 119.800 0.088 0.000 2.124 149 Q HA -0.103 4.280 4.340 0.072 0.000 0.202 149 Q C 1.707 177.740 176.000 0.056 0.000 0.977 149 Q CA 1.728 57.565 55.803 0.057 0.000 0.850 149 Q CB -0.093 28.667 28.738 0.036 0.000 0.901 149 Q HN 0.117 nan 8.270 nan 0.000 0.429 150 A N 0.190 123.055 122.820 0.073 0.000 2.218 150 A HA 0.324 4.687 4.320 0.072 0.000 0.209 150 A C 1.456 179.060 177.584 0.033 0.000 1.168 150 A CA 0.742 52.803 52.037 0.042 0.000 0.804 150 A CB -0.392 18.626 19.000 0.030 0.000 0.834 150 A HN 0.691 nan 8.150 nan 0.000 0.482 151 G N -1.043 107.800 108.800 0.071 0.000 2.273 151 G HA2 -0.086 3.917 3.960 0.072 0.000 0.280 151 G HA3 -0.086 3.917 3.960 0.072 0.000 0.280 151 G C 1.012 175.941 174.900 0.047 0.000 1.047 151 G CA 0.804 45.944 45.100 0.067 0.000 0.869 151 G HN 1.340 nan 8.290 nan 0.000 0.502 152 A N -0.233 122.630 122.820 0.070 0.000 1.940 152 A HA 0.260 4.623 4.320 0.072 0.000 0.219 152 A C 2.838 180.433 177.584 0.019 0.000 1.176 152 A CA 2.417 54.430 52.037 -0.040 0.000 0.631 152 A CB -0.692 18.157 19.000 -0.252 0.000 0.814 152 A HN 1.908 nan 8.150 nan 0.000 0.446 153 A N -0.424 122.512 122.820 0.194 0.000 1.972 153 A HA -0.181 4.182 4.320 0.072 0.000 0.219 153 A C 1.979 179.483 177.584 -0.133 0.000 1.169 153 A CA 1.782 53.809 52.037 -0.017 0.000 0.635 153 A CB -0.498 18.412 19.000 -0.151 0.000 0.810 153 A HN 0.711 nan 8.150 nan 0.000 0.446 154 E N 0.293 120.450 120.200 -0.071 0.000 2.058 154 E HA -0.277 4.116 4.350 0.072 0.000 0.194 154 E C 2.254 178.800 176.600 -0.091 0.000 0.997 154 E CA 1.585 57.942 56.400 -0.072 0.000 0.801 154 E CB -0.177 29.500 29.700 -0.038 0.000 0.746 154 E HN 0.766 nan 8.360 nan 0.000 0.450 155 R N 0.119 120.554 120.500 -0.108 0.000 2.148 155 R HA -0.090 4.293 4.340 0.072 0.000 0.223 155 R C 1.421 177.623 176.300 -0.164 0.000 1.088 155 R CA 1.556 57.596 56.100 -0.100 0.000 0.985 155 R CB -0.156 30.091 30.300 -0.087 0.000 0.880 155 R HN 0.091 nan 8.270 nan 0.000 0.451 156 D N 1.230 121.412 120.400 -0.363 0.000 2.097 156 D HA -0.163 4.520 4.640 0.072 0.000 0.197 156 D C 1.936 178.105 176.300 -0.218 0.000 0.984 156 D CA 1.213 54.814 54.000 -0.666 0.000 0.826 156 D CB -0.339 39.741 40.800 -1.200 0.000 0.973 156 D HN 0.290 nan 8.370 nan 0.000 0.460 157 R N 0.804 121.200 120.500 -0.173 0.000 2.091 157 R HA -0.151 4.232 4.340 0.072 0.000 0.238 157 R C 2.088 178.382 176.300 -0.009 0.000 1.136 157 R CA 1.616 57.670 56.100 -0.076 0.000 0.959 157 R CB -0.197 30.045 30.300 -0.096 0.000 0.856 157 R HN 0.128 nan 8.270 nan 0.000 0.437 158 A N 0.065 122.882 122.820 -0.004 0.000 1.908 158 A HA -0.235 4.128 4.320 0.072 0.000 0.218 158 A C 2.018 179.655 177.584 0.089 0.000 1.181 158 A CA 1.470 53.525 52.037 0.031 0.000 0.627 158 A CB -0.896 18.121 19.000 0.028 0.000 0.818 158 A HN 0.661 nan 8.150 nan 0.000 0.445 159 Y N 0.541 120.861 120.300 0.034 0.000 2.145 159 Y HA -0.149 4.444 4.550 0.070 0.000 0.286 159 Y C 1.910 177.894 175.900 0.140 0.000 1.145 159 Y CA 1.917 60.086 58.100 0.114 0.000 1.148 159 Y CB -0.355 38.231 38.460 0.211 0.000 0.981 159 Y HN 0.202 nan 8.280 nan 0.000 0.507 160 L N 0.054 121.330 121.223 0.089 0.000 2.083 160 L HA -0.183 4.200 4.340 0.072 0.000 0.209 160 L C 2.190 179.023 176.870 -0.062 0.000 1.083 160 L CA 1.811 56.655 54.840 0.007 0.000 0.752 160 L CB -0.480 41.673 42.059 0.157 0.000 0.899 160 L HN 0.284 nan 8.230 nan 0.000 0.433 161 E N -0.589 119.590 120.200 -0.035 0.000 2.318 161 E HA -0.010 4.383 4.350 0.072 0.000 0.193 161 E C 1.758 178.332 176.600 -0.042 0.000 0.998 161 E CA 0.568 56.948 56.400 -0.034 0.000 0.859 161 E CB 0.174 29.860 29.700 -0.023 0.000 0.812 161 E HN 0.532 nan 8.360 nan 0.000 0.492 162 G N 1.297 110.066 108.800 -0.052 0.000 2.529 162 G HA2 -0.090 3.913 3.960 0.072 0.000 0.220 162 G HA3 -0.090 3.913 3.960 0.072 0.000 0.220 162 G C 1.038 175.918 174.900 -0.033 0.000 1.976 162 G CA -0.091 44.992 45.100 -0.028 0.000 0.789 162 G HN 0.025 nan 8.290 nan 0.000 0.695 163 E N -0.313 119.882 120.200 -0.010 0.000 2.070 163 E HA -0.218 4.175 4.350 0.072 0.000 0.197 163 E C 2.403 179.020 176.600 0.028 0.000 1.004 163 E CA 1.323 57.791 56.400 0.112 0.000 0.805 163 E CB -0.402 29.409 29.700 0.185 0.000 0.744 163 E HN 0.320 nan 8.360 nan 0.000 0.451 164 c N 0.630 119.003 118.600 -0.379 0.000 2.413 164 c HA -0.124 4.489 4.570 0.072 0.000 0.276 164 c C 2.731 176.815 174.090 -0.011 0.000 1.236 164 c CA 0.806 56.970 56.329 -0.275 0.000 1.735 164 c CB -0.755 41.470 42.510 -0.476 0.000 2.031 164 c HN 0.256 nan 8.230 nan 0.000 0.474 165 V N 1.194 121.082 119.914 -0.044 0.000 2.295 165 V HA -0.139 4.024 4.120 0.072 0.000 0.246 165 V C 2.656 178.732 176.094 -0.031 0.000 1.049 165 V CA 2.158 64.450 62.300 -0.013 0.000 1.024 165 V CB -0.722 31.085 31.823 -0.027 0.000 0.648 165 V HN 0.526 nan 8.190 nan 0.000 0.447 166 E N -0.944 119.228 120.200 -0.046 0.000 2.072 166 E HA -0.216 4.177 4.350 0.072 0.000 0.191 166 E C 1.987 178.422 176.600 -0.275 0.000 0.985 166 E CA 1.431 57.739 56.400 -0.153 0.000 0.801 166 E CB -0.348 29.251 29.700 -0.168 0.000 0.750 166 E HN 0.776 nan 8.360 nan 0.000 0.452 167 W N 0.919 122.097 121.300 -0.203 0.000 2.418 167 W HA -0.061 4.636 4.660 0.062 0.000 0.292 167 W C 2.223 178.362 176.519 -0.635 0.000 1.213 167 W CA 0.261 57.344 57.345 -0.436 0.000 1.283 167 W CB -0.594 28.692 29.460 -0.290 0.000 1.119 167 W HN 0.093 nan 8.180 nan 0.000 0.542 168 L N 1.407 122.612 121.223 -0.031 0.000 2.013 168 L HA -0.213 4.170 4.340 0.072 0.000 0.212 168 L C 2.552 179.363 176.870 -0.099 0.000 1.073 168 L CA 2.146 57.011 54.840 0.042 0.000 0.753 168 L CB -1.092 41.033 42.059 0.110 0.000 0.890 168 L HN 0.045 nan 8.230 nan 0.000 0.432 169 R N -0.645 119.770 120.500 -0.141 0.000 2.091 169 R HA -0.221 4.162 4.340 0.072 0.000 0.238 169 R C 2.600 178.771 176.300 -0.217 0.000 1.136 169 R CA 1.840 57.841 56.100 -0.166 0.000 0.959 169 R CB -0.399 29.809 30.300 -0.153 0.000 0.856 169 R HN 0.436 nan 8.270 nan 0.000 0.437 170 R N -0.633 119.678 120.500 -0.315 0.000 2.075 170 R HA -0.168 4.214 4.340 0.072 0.000 0.232 170 R C 1.817 178.017 176.300 -0.168 0.000 1.126 170 R CA 1.627 57.540 56.100 -0.313 0.000 0.963 170 R CB -0.313 29.680 30.300 -0.513 0.000 0.858 170 R HN 0.285 nan 8.270 nan 0.000 0.435 171 Y N 1.000 121.241 120.300 -0.098 0.000 2.181 171 Y HA -0.152 4.426 4.550 0.046 0.000 0.288 171 Y C 2.237 177.829 175.900 -0.514 0.000 1.146 171 Y CA 0.882 58.835 58.100 -0.245 0.000 1.164 171 Y CB -0.724 37.597 38.460 -0.231 0.000 0.982 171 Y HN 0.025 nan 8.280 nan 0.000 0.515 172 L N -0.126 120.944 121.223 -0.255 0.000 2.083 172 L HA -0.224 4.159 4.340 0.072 0.000 0.209 172 L C 2.571 179.264 176.870 -0.295 0.000 1.083 172 L CA 1.551 56.178 54.840 -0.355 0.000 0.752 172 L CB -0.499 41.344 42.059 -0.361 0.000 0.899 172 L HN 0.144 nan 8.230 nan 0.000 0.433 173 K N 0.225 120.497 120.400 -0.214 0.000 2.001 173 K HA -0.167 4.196 4.320 0.072 0.000 0.208 173 K C 1.948 178.460 176.600 -0.147 0.000 1.048 173 K CA 1.574 57.767 56.287 -0.158 0.000 0.932 173 K CB 0.023 32.447 32.500 -0.127 0.000 0.715 173 K HN 0.256 nan 8.250 nan 0.000 0.437 174 N N -0.044 118.579 118.700 -0.129 0.000 2.188 174 N HA -0.091 4.692 4.740 0.072 0.000 0.184 174 N C 1.409 176.842 175.510 -0.128 0.000 1.018 174 N CA 1.397 54.414 53.050 -0.054 0.000 0.858 174 N CB -0.266 38.273 38.487 0.086 0.000 0.989 174 N HN 0.337 nan 8.380 nan 0.000 0.426 175 G N 0.934 109.462 108.800 -0.453 0.000 3.523 175 G HA2 -0.055 3.948 3.960 0.072 0.000 0.270 175 G HA3 -0.055 3.948 3.960 0.072 0.000 0.270 175 G C 1.125 175.740 174.900 -0.475 0.000 1.134 175 G CA -0.294 44.365 45.100 -0.734 0.000 0.825 175 G HN 0.374 nan 8.290 nan 0.000 0.534 176 N N 1.415 119.945 118.700 -0.282 0.000 2.205 176 N HA -0.172 4.611 4.740 0.072 0.000 0.186 176 N C 2.139 177.575 175.510 -0.124 0.000 1.015 176 N CA 1.332 54.266 53.050 -0.193 0.000 0.862 176 N CB -0.329 38.081 38.487 -0.128 0.000 0.986 176 N HN 0.176 nan 8.380 nan 0.000 0.429 177 A N 0.478 123.243 122.820 -0.092 0.000 2.070 177 A HA -0.103 4.260 4.320 0.072 0.000 0.220 177 A C 2.269 179.825 177.584 -0.046 0.000 1.159 177 A CA 2.118 54.129 52.037 -0.045 0.000 0.656 177 A CB -0.674 18.317 19.000 -0.015 0.000 0.800 177 A HN 0.720 nan 8.150 nan 0.000 0.453 178 T N -3.396 111.111 114.554 -0.078 0.000 3.056 178 T HA 0.237 4.630 4.350 0.072 0.000 0.243 178 T C 1.742 176.363 174.700 -0.133 0.000 0.995 178 T CA 0.526 62.575 62.100 -0.085 0.000 1.091 178 T CB -0.417 68.444 68.868 -0.012 0.000 0.990 178 T HN 0.193 nan 8.240 nan 0.000 0.464 179 L N 0.671 121.798 121.223 -0.161 0.000 2.156 179 L HA 0.251 4.634 4.340 0.072 0.000 0.208 179 L C 2.179 179.084 176.870 0.059 0.000 1.095 179 L CA 0.926 55.712 54.840 -0.089 0.000 0.770 179 L CB -0.449 41.444 42.059 -0.276 0.000 0.914 179 L HN 0.215 nan 8.230 nan 0.000 0.439 180 L N -0.581 120.646 121.223 0.006 0.000 2.612 180 L HA 0.070 4.453 4.340 0.072 0.000 0.230 180 L C 1.019 177.973 176.870 0.141 0.000 1.140 180 L CA -0.146 54.749 54.840 0.092 0.000 0.896 180 L CB -0.283 41.789 42.059 0.020 0.000 1.065 180 L HN 0.152 nan 8.230 nan 0.000 0.447 181 R N 0.057 120.637 120.500 0.134 0.000 2.734 181 R HA 0.117 4.500 4.340 0.072 0.000 0.266 181 R C -0.294 176.172 176.300 0.277 0.000 1.044 181 R CA 0.591 56.785 56.100 0.156 0.000 1.128 181 R CB 0.611 30.960 30.300 0.082 0.000 1.010 181 R HN -0.097 nan 8.270 nan 0.000 0.461 182 T N 2.608 117.301 114.554 0.232 0.000 2.864 182 T HA 0.207 4.600 4.350 0.072 0.000 0.299 182 T C -1.327 173.530 174.700 0.262 0.000 1.011 182 T CA -0.804 61.465 62.100 0.281 0.000 0.975 182 T CB 0.935 69.924 68.868 0.201 0.000 0.962 182 T HN 0.397 nan 8.240 nan 0.000 0.448 183 D N 5.111 125.708 120.400 0.330 0.000 2.392 183 D HA 0.334 5.017 4.640 0.072 0.000 0.228 183 D C -2.408 174.013 176.300 0.201 0.000 1.074 183 D CA -1.678 52.464 54.000 0.237 0.000 0.838 183 D CB 2.147 43.084 40.800 0.228 0.000 1.067 183 D HN 0.183 nan 8.370 nan 0.000 0.511 184 P HA 0.233 nan 4.420 nan 0.000 0.274 184 P C -2.611 174.674 177.300 -0.025 0.000 1.231 184 P CA -1.511 61.597 63.100 0.013 0.000 0.790 184 P CB -0.082 31.659 31.700 0.068 0.000 0.951 185 P HA 0.097 nan 4.420 nan 0.000 0.268 185 P C -0.576 176.768 177.300 0.073 0.000 1.204 185 P CA 0.309 63.414 63.100 0.008 0.000 0.768 185 P CB 0.265 31.842 31.700 -0.205 0.000 0.842 186 K N 2.135 122.626 120.400 0.152 0.000 2.248 186 K HA 0.673 5.036 4.320 0.072 0.000 0.281 186 K C -0.266 176.458 176.600 0.206 0.000 1.054 186 K CA -0.533 55.841 56.287 0.145 0.000 0.903 186 K CB 1.279 33.859 32.500 0.135 0.000 1.077 186 K HN 0.429 nan 8.250 nan 0.000 0.474 187 A N 3.419 126.349 122.820 0.183 0.000 2.401 187 A HA 0.657 5.020 4.320 0.072 0.000 0.310 187 A C -1.062 176.692 177.584 0.284 0.000 1.075 187 A CA -0.680 51.481 52.037 0.206 0.000 0.746 187 A CB 1.019 20.069 19.000 0.084 0.000 1.277 187 A HN 0.949 nan 8.150 nan 0.000 0.425 188 H N -1.221 117.965 119.070 0.194 0.000 2.967 188 H HA 0.655 5.254 4.556 0.071 0.000 0.318 188 H C -2.272 173.241 175.328 0.310 0.000 1.375 188 H CA -0.828 55.339 56.048 0.199 0.000 1.132 188 H CB 0.786 30.643 29.762 0.158 0.000 1.848 188 H HN 0.516 nan 8.280 nan 0.000 0.524 189 V N 2.010 122.140 119.914 0.359 0.000 2.495 189 V HA 0.388 4.551 4.120 0.072 0.000 0.298 189 V C 0.429 176.853 176.094 0.550 0.000 1.031 189 V CA -0.270 62.287 62.300 0.428 0.000 0.871 189 V CB 1.521 33.677 31.823 0.554 0.000 0.988 189 V HN 0.996 nan 8.190 nan 0.000 0.432 190 T N 0.673 115.496 114.554 0.448 0.000 2.929 190 T HA 0.507 4.900 4.350 0.072 0.000 0.284 190 T C -0.593 174.128 174.700 0.035 0.000 1.014 190 T CA -0.597 61.696 62.100 0.322 0.000 1.051 190 T CB 1.624 70.710 68.868 0.363 0.000 1.028 190 T HN 0.713 nan 8.240 nan 0.000 0.485 191 H N 1.537 120.386 119.070 -0.368 0.000 2.589 191 H HA 0.303 4.902 4.556 0.071 0.000 0.335 191 H C -1.116 173.815 175.328 -0.661 0.000 1.019 191 H CA -0.555 55.112 56.048 -0.634 0.000 1.213 191 H CB 0.834 29.964 29.762 -1.053 0.000 1.472 191 H HN 0.757 nan 8.280 nan 0.000 0.508 192 H N 5.304 124.119 119.070 -0.425 0.000 2.800 192 H HA 0.241 4.840 4.556 0.071 0.000 0.322 192 H C 0.130 175.273 175.328 -0.309 0.000 0.979 192 H CA -0.713 55.194 56.048 -0.235 0.000 1.277 192 H CB 1.496 31.150 29.762 -0.180 0.000 1.484 192 H HN 0.486 nan 8.280 nan 0.000 0.512 193 R N 2.786 123.238 120.500 -0.080 0.000 2.442 193 R HA 0.202 4.585 4.340 0.072 0.000 0.291 193 R C 0.292 176.559 176.300 -0.055 0.000 1.069 193 R CA -0.187 55.866 56.100 -0.079 0.000 1.022 193 R CB 1.145 31.450 30.300 0.010 0.000 0.976 193 R HN 0.468 nan 8.270 nan 0.000 0.443 194 R N 3.527 123.977 120.500 -0.083 0.000 2.500 194 R HA 0.169 4.551 4.340 0.072 0.000 0.277 194 R C -1.557 174.716 176.300 -0.045 0.000 1.026 194 R CA -1.833 54.227 56.100 -0.067 0.000 1.058 194 R CB 0.510 30.757 30.300 -0.089 0.000 1.078 194 R HN 0.355 nan 8.270 nan 0.000 0.509 195 P HA -0.107 nan 4.420 nan 0.000 0.222 195 P C 0.143 177.427 177.300 -0.027 0.000 1.147 195 P CA 1.022 64.107 63.100 -0.025 0.000 0.790 195 P CB 0.321 32.008 31.700 -0.022 0.000 0.780 196 E N -1.269 118.909 120.200 -0.036 0.000 2.418 196 E HA 0.111 4.504 4.350 0.072 0.000 0.197 196 E C 1.573 178.153 176.600 -0.034 0.000 1.026 196 E CA 0.981 57.359 56.400 -0.035 0.000 0.862 196 E CB -0.797 28.877 29.700 -0.043 0.000 0.799 196 E HN 0.228 nan 8.360 nan 0.000 0.518 197 G N 0.837 109.615 108.800 -0.037 0.000 2.176 197 G HA2 -0.256 3.747 3.960 0.072 0.000 0.232 197 G HA3 -0.256 3.747 3.960 0.072 0.000 0.232 197 G C -0.006 174.867 174.900 -0.044 0.000 0.986 197 G CA 0.341 45.423 45.100 -0.031 0.000 0.643 197 G HN 0.417 nan 8.290 nan 0.000 0.522 198 D N -0.560 119.798 120.400 -0.069 0.000 2.595 198 D HA 0.733 5.416 4.640 0.072 0.000 0.268 198 D C 0.058 176.262 176.300 -0.160 0.000 1.181 198 D CA -0.856 53.083 54.000 -0.103 0.000 1.085 198 D CB 1.015 41.750 40.800 -0.108 0.000 1.186 198 D HN 0.526 nan 8.370 nan 0.000 0.621 199 V N -0.832 118.937 119.914 -0.241 0.000 2.760 199 V HA 0.458 4.621 4.120 0.072 0.000 0.309 199 V C -0.452 175.403 176.094 -0.398 0.000 1.077 199 V CA -0.809 61.262 62.300 -0.382 0.000 0.910 199 V CB 1.953 33.437 31.823 -0.565 0.000 1.008 199 V HN 0.647 nan 8.190 nan 0.000 0.424 200 T N 5.908 120.244 114.554 -0.363 0.000 2.744 200 T HA 0.587 4.980 4.350 0.072 0.000 0.291 200 T C -0.283 174.210 174.700 -0.345 0.000 0.957 200 T CA -0.159 61.747 62.100 -0.324 0.000 1.002 200 T CB 0.376 69.103 68.868 -0.234 0.000 0.919 200 T HN 0.348 nan 8.240 nan 0.000 0.468 201 L N 3.932 124.896 121.223 -0.431 0.000 2.282 201 L HA 0.573 4.956 4.340 0.072 0.000 0.288 201 L C 0.504 177.311 176.870 -0.105 0.000 1.033 201 L CA -0.727 53.917 54.840 -0.325 0.000 0.807 201 L CB 1.225 42.952 42.059 -0.553 0.000 1.209 201 L HN 0.401 nan 8.230 nan 0.000 0.423 202 R N 2.806 123.386 120.500 0.132 0.000 2.360 202 R HA 0.377 4.760 4.340 0.072 0.000 0.318 202 R C -1.191 175.269 176.300 0.266 0.000 0.950 202 R CA -0.461 55.715 56.100 0.126 0.000 0.837 202 R CB 1.514 31.714 30.300 -0.167 0.000 1.165 202 R HN 0.708 nan 8.270 nan 0.000 0.458 203 c N 6.578 125.395 118.600 0.361 0.000 2.325 203 c HA 0.488 5.100 4.570 0.072 0.000 0.347 203 c C -0.789 173.292 174.090 -0.016 0.000 1.263 203 c CA -0.607 55.804 56.329 0.136 0.000 1.806 203 c CB -0.681 41.724 42.510 -0.174 0.000 2.405 203 c HN 0.882 nan 8.230 nan 0.000 0.537 204 W N 4.357 125.619 121.300 -0.063 0.000 2.469 204 W HA 0.607 5.309 4.660 0.071 0.000 0.320 204 W C -0.016 176.528 176.519 0.042 0.000 1.086 204 W CA -0.391 56.945 57.345 -0.016 0.000 1.211 204 W CB 1.481 30.771 29.460 -0.282 0.000 1.298 204 W HN 0.899 nan 8.180 nan 0.000 0.525 205 A N 4.691 127.765 122.820 0.423 0.000 2.335 205 A HA 0.862 5.225 4.320 0.072 0.000 0.304 205 A C -1.447 176.507 177.584 0.616 0.000 1.118 205 A CA -0.578 51.678 52.037 0.365 0.000 0.757 205 A CB 0.620 19.675 19.000 0.091 0.000 1.188 205 A HN 0.679 nan 8.150 nan 0.000 0.460 206 L N 1.318 122.851 121.223 0.517 0.000 2.371 206 L HA 0.717 5.100 4.340 0.072 0.000 0.262 206 L C 1.137 178.198 176.870 0.318 0.000 1.006 206 L CA -0.257 54.827 54.840 0.407 0.000 0.818 206 L CB 2.171 44.402 42.059 0.287 0.000 1.354 206 L HN 1.265 nan 8.230 nan 0.000 0.415 207 G N 1.691 110.572 108.800 0.135 0.000 2.198 207 G HA2 -0.300 3.703 3.960 0.072 0.000 0.260 207 G HA3 -0.300 3.703 3.960 0.072 0.000 0.260 207 G C -0.275 174.702 174.900 0.129 0.000 1.025 207 G CA 0.590 45.736 45.100 0.076 0.000 0.769 207 G HN 0.547 nan 8.290 nan 0.000 0.507 208 F N -1.426 118.603 119.950 0.132 0.000 2.399 208 F HA 0.864 5.434 4.527 0.072 0.000 0.328 208 F C -0.194 175.828 175.800 0.370 0.000 1.084 208 F CA -2.481 55.571 58.000 0.087 0.000 1.053 208 F CB 1.193 40.059 39.000 -0.225 0.000 1.209 208 F HN 0.151 nan 8.300 nan 0.000 0.502 209 Y N 2.849 123.413 120.300 0.440 0.000 2.480 209 Y HA 0.460 5.054 4.550 0.074 0.000 0.329 209 Y C -2.835 173.358 175.900 0.488 0.000 1.127 209 Y CA -2.346 56.037 58.100 0.472 0.000 1.037 209 Y CB 2.315 40.967 38.460 0.320 0.000 1.320 209 Y HN 0.502 nan 8.280 nan 0.000 0.446 210 P HA 0.189 nan 4.420 nan 0.000 0.293 210 P C -0.185 177.039 177.300 -0.126 0.000 1.298 210 P CA 0.475 63.117 63.100 -0.763 0.000 0.757 210 P CB 0.783 32.118 31.700 -0.608 0.000 1.262 211 A N -1.197 121.354 122.820 -0.449 0.000 2.067 211 A HA -0.042 4.320 4.320 0.072 0.000 0.217 211 A C 0.942 178.491 177.584 -0.058 0.000 1.156 211 A CA 0.779 52.519 52.037 -0.495 0.000 0.683 211 A CB -1.180 17.011 19.000 -1.349 0.000 0.808 211 A HN 0.499 nan 8.150 nan 0.000 0.455 212 D N 0.049 120.371 120.400 -0.131 0.000 2.487 212 D HA 0.325 5.007 4.640 0.072 0.000 0.243 212 D C -0.502 175.767 176.300 -0.052 0.000 1.154 212 D CA 0.805 54.740 54.000 -0.109 0.000 0.876 212 D CB 0.121 40.825 40.800 -0.161 0.000 1.161 212 D HN 0.313 nan 8.370 nan 0.000 0.478 213 I N 1.635 122.167 120.570 -0.063 0.000 2.908 213 I HA 0.313 4.526 4.170 0.072 0.000 0.300 213 I C -1.165 174.888 176.117 -0.106 0.000 1.385 213 I CA -0.456 60.778 61.300 -0.111 0.000 1.004 213 I CB 2.133 39.930 38.000 -0.339 0.000 1.309 213 I HN 0.434 nan 8.210 nan 0.000 0.449 214 T N 4.069 118.560 114.554 -0.105 0.000 2.841 214 T HA 0.737 5.130 4.350 0.072 0.000 0.283 214 T C -1.320 173.325 174.700 -0.093 0.000 1.000 214 T CA -0.638 61.411 62.100 -0.084 0.000 0.977 214 T CB 1.777 70.609 68.868 -0.061 0.000 0.979 214 T HN 0.380 nan 8.240 nan 0.000 0.446 215 L N 3.394 124.568 121.223 -0.083 0.000 2.406 215 L HA 0.772 5.155 4.340 0.072 0.000 0.272 215 L C -0.318 176.511 176.870 -0.068 0.000 0.980 215 L CA 0.117 54.899 54.840 -0.096 0.000 0.831 215 L CB 2.058 44.059 42.059 -0.097 0.000 1.253 215 L HN 1.211 nan 8.230 nan 0.000 0.406 216 T N -0.271 114.234 114.554 -0.080 0.000 2.916 216 T HA 0.574 4.967 4.350 0.072 0.000 0.305 216 T C -1.173 173.520 174.700 -0.012 0.000 1.119 216 T CA -0.612 61.484 62.100 -0.007 0.000 1.008 216 T CB 0.856 69.724 68.868 -0.000 0.000 1.129 216 T HN 0.412 nan 8.240 nan 0.000 0.480 217 W N 1.189 122.563 121.300 0.122 0.000 2.496 217 W HA 0.625 5.328 4.660 0.072 0.000 0.327 217 W C 0.347 176.964 176.519 0.164 0.000 1.086 217 W CA -0.481 56.972 57.345 0.181 0.000 1.222 217 W CB 1.718 31.269 29.460 0.152 0.000 1.304 217 W HN 0.657 nan 8.180 nan 0.000 0.547 218 Q N 2.323 122.424 119.800 0.503 0.000 2.394 218 Q HA 0.636 5.019 4.340 0.072 0.000 0.273 218 Q C -1.708 174.448 176.000 0.260 0.000 1.089 218 Q CA -1.412 54.565 55.803 0.290 0.000 0.812 218 Q CB 2.964 31.800 28.738 0.163 0.000 1.353 218 Q HN 0.361 nan 8.270 nan 0.000 0.438 219 L N 2.677 123.957 121.223 0.094 0.000 2.409 219 L HA 0.422 4.805 4.340 0.072 0.000 0.272 219 L C -0.548 176.288 176.870 -0.057 0.000 0.980 219 L CA -0.012 54.772 54.840 -0.094 0.000 0.826 219 L CB 1.577 43.487 42.059 -0.248 0.000 1.268 219 L HN 0.742 nan 8.230 nan 0.000 0.407 220 N N 4.034 122.697 118.700 -0.061 0.000 2.716 220 N HA -0.194 4.589 4.740 0.072 0.000 0.250 220 N C 0.913 176.418 175.510 -0.007 0.000 1.033 220 N CA 1.821 54.852 53.050 -0.031 0.000 0.727 220 N CB -0.976 37.486 38.487 -0.042 0.000 0.950 220 N HN 1.462 nan 8.380 nan 0.000 0.541 221 G N -1.496 107.309 108.800 0.009 0.000 2.179 221 G HA2 -0.343 3.660 3.960 0.072 0.000 0.260 221 G HA3 -0.343 3.660 3.960 0.072 0.000 0.260 221 G C -0.174 174.718 174.900 -0.012 0.000 0.977 221 G CA 0.661 45.761 45.100 -0.000 0.000 0.641 221 G HN 0.778 nan 8.290 nan 0.000 0.533 222 E N 1.165 121.365 120.200 0.000 0.000 2.175 222 E HA 0.549 4.942 4.350 0.072 0.000 0.278 222 E C 0.267 176.882 176.600 0.025 0.000 0.969 222 E CA -0.599 55.804 56.400 0.005 0.000 0.796 222 E CB 0.467 30.173 29.700 0.010 0.000 1.104 222 E HN 0.402 nan 8.360 nan 0.000 0.395 223 E N 3.738 123.945 120.200 0.012 0.000 2.360 223 E HA 0.088 4.481 4.350 0.072 0.000 0.269 223 E C -0.101 176.542 176.600 0.072 0.000 1.022 223 E CA -0.062 56.360 56.400 0.037 0.000 0.887 223 E CB 0.788 30.489 29.700 0.003 0.000 0.990 223 E HN 0.540 nan 8.360 nan 0.000 0.426 224 L N 3.823 125.124 121.223 0.130 0.000 3.035 224 L HA 0.062 4.445 4.340 0.072 0.000 0.232 224 L C 1.347 178.278 176.870 0.101 0.000 1.341 224 L CA -0.131 54.785 54.840 0.127 0.000 1.177 224 L CB -0.532 41.639 42.059 0.186 0.000 1.555 224 L HN 0.608 nan 8.230 nan 0.000 0.473 225 T N -0.861 113.735 114.554 0.069 0.000 2.635 225 T HA -0.222 4.171 4.350 0.072 0.000 0.267 225 T C 1.817 176.539 174.700 0.037 0.000 1.040 225 T CA 1.441 63.570 62.100 0.049 0.000 1.156 225 T CB -0.023 68.861 68.868 0.027 0.000 0.863 225 T HN 0.383 nan 8.240 nan 0.000 0.430 226 Q N 0.562 120.379 119.800 0.029 0.000 2.311 226 Q HA 0.062 4.445 4.340 0.072 0.000 0.203 226 Q C 2.096 178.105 176.000 0.015 0.000 0.954 226 Q CA 0.860 56.673 55.803 0.017 0.000 0.885 226 Q CB -0.091 28.654 28.738 0.013 0.000 0.963 226 Q HN 0.672 nan 8.270 nan 0.000 0.471 227 E N 0.399 120.613 120.200 0.024 0.000 2.190 227 E HA 0.031 4.424 4.350 0.072 0.000 0.191 227 E C 0.867 177.466 176.600 -0.000 0.000 0.978 227 E CA 0.000 56.405 56.400 0.008 0.000 0.839 227 E CB 0.136 29.844 29.700 0.012 0.000 0.787 227 E HN 0.358 nan 8.360 nan 0.000 0.473 228 M N 0.625 120.244 119.600 0.032 0.000 2.255 228 M HA 0.262 4.785 4.480 0.072 0.000 0.336 228 M C -0.093 176.227 176.300 0.033 0.000 1.135 228 M CA -0.114 55.214 55.300 0.047 0.000 1.145 228 M CB 0.998 33.693 32.600 0.158 0.000 1.473 228 M HN -0.274 nan 8.290 nan 0.000 0.462 229 E N 2.481 122.711 120.200 0.051 0.000 2.174 229 E HA 0.492 4.885 4.350 0.072 0.000 0.282 229 E C -2.059 174.509 176.600 -0.053 0.000 0.992 229 E CA -0.765 55.649 56.400 0.023 0.000 0.803 229 E CB 1.378 31.141 29.700 0.104 0.000 1.090 229 E HN 0.724 nan 8.360 nan 0.000 0.396 230 L N 6.518 127.629 121.223 -0.187 0.000 2.404 230 L HA 0.338 4.721 4.340 0.072 0.000 0.272 230 L C -1.011 175.602 176.870 -0.430 0.000 0.980 230 L CA -0.830 53.838 54.840 -0.286 0.000 0.836 230 L CB 1.609 43.590 42.059 -0.130 0.000 1.238 230 L HN 0.463 nan 8.230 nan 0.000 0.408 231 V N 1.198 120.668 119.914 -0.741 0.000 2.904 231 V HA 0.574 4.737 4.120 0.072 0.000 0.305 231 V C 0.331 176.216 176.094 -0.348 0.000 1.067 231 V CA -0.739 61.186 62.300 -0.625 0.000 1.044 231 V CB 0.987 32.252 31.823 -0.929 0.000 1.050 231 V HN 0.716 nan 8.190 nan 0.000 0.475 232 E N 1.577 121.643 120.200 -0.222 0.000 2.413 232 E HA 0.157 4.550 4.350 0.072 0.000 0.263 232 E C 0.347 176.904 176.600 -0.072 0.000 1.015 232 E CA 0.200 56.526 56.400 -0.123 0.000 0.916 232 E CB 0.601 30.250 29.700 -0.084 0.000 0.947 232 E HN 0.872 nan 8.360 nan 0.000 0.440 233 T N 4.193 118.739 114.554 -0.014 0.000 2.934 233 T HA 0.091 4.484 4.350 0.072 0.000 0.306 233 T C 0.648 175.428 174.700 0.134 0.000 1.042 233 T CA 0.328 62.485 62.100 0.095 0.000 1.145 233 T CB 0.132 69.055 68.868 0.093 0.000 0.982 233 T HN 0.356 nan 8.240 nan 0.000 0.544 234 R N 3.005 123.638 120.500 0.221 0.000 2.686 234 R HA 0.543 4.926 4.340 0.072 0.000 0.283 234 R C -3.330 173.109 176.300 0.231 0.000 0.978 234 R CA -2.479 53.746 56.100 0.208 0.000 0.897 234 R CB 1.556 31.929 30.300 0.121 0.000 1.192 234 R HN 0.268 nan 8.270 nan 0.000 0.457 235 P HA 0.095 nan 4.420 nan 0.000 0.276 235 P C -0.059 177.134 177.300 -0.178 0.000 1.230 235 P CA -0.172 62.775 63.100 -0.255 0.000 0.776 235 P CB 1.627 33.221 31.700 -0.176 0.000 0.888 236 A N 3.081 125.746 122.820 -0.259 0.000 2.169 236 A HA 0.342 4.705 4.320 0.072 0.000 0.212 236 A C 1.575 179.086 177.584 -0.122 0.000 1.153 236 A CA 0.867 52.824 52.037 -0.133 0.000 0.756 236 A CB -1.202 17.727 19.000 -0.119 0.000 0.813 236 A HN 0.700 nan 8.150 nan 0.000 0.471 237 G N 0.315 109.013 108.800 -0.170 0.000 2.137 237 G HA2 -0.233 3.770 3.960 0.072 0.000 0.237 237 G HA3 -0.233 3.770 3.960 0.072 0.000 0.237 237 G C -0.041 174.793 174.900 -0.109 0.000 1.002 237 G CA 0.750 45.778 45.100 -0.121 0.000 0.702 237 G HN 0.925 nan 8.290 nan 0.000 0.515 238 D N -1.886 118.431 120.400 -0.138 0.000 2.620 238 D HA 0.442 5.125 4.640 0.072 0.000 0.260 238 D C 1.498 177.721 176.300 -0.127 0.000 1.367 238 D CA 0.420 54.357 54.000 -0.106 0.000 0.805 238 D CB -0.292 40.460 40.800 -0.080 0.000 1.096 238 D HN 1.453 nan 8.370 nan 0.000 0.488 239 G N 0.099 108.791 108.800 -0.179 0.000 2.176 239 G HA2 -0.243 3.760 3.960 0.072 0.000 0.253 239 G HA3 -0.243 3.760 3.960 0.072 0.000 0.253 239 G C 0.451 175.230 174.900 -0.202 0.000 0.979 239 G CA 0.589 45.573 45.100 -0.193 0.000 0.641 239 G HN 0.934 nan 8.290 nan 0.000 0.530 240 T N -2.044 112.352 114.554 -0.263 0.000 2.927 240 T HA 0.839 5.232 4.350 0.072 0.000 0.286 240 T C -0.320 174.040 174.700 -0.567 0.000 1.040 240 T CA -0.920 61.064 62.100 -0.193 0.000 1.010 240 T CB 2.451 71.269 68.868 -0.084 0.000 1.177 240 T HN 0.435 nan 8.240 nan 0.000 0.546 241 F N -0.285 119.410 119.950 -0.426 0.000 2.631 241 F HA 0.671 5.239 4.527 0.069 0.000 0.328 241 F C 0.282 175.551 175.800 -0.885 0.000 1.067 241 F CA -0.965 56.655 58.000 -0.634 0.000 0.969 241 F CB 2.426 41.022 39.000 -0.673 0.000 1.332 241 F HN 0.594 nan 8.300 nan 0.000 0.490 242 Q N 0.803 120.514 119.800 -0.148 0.000 2.456 242 Q HA 0.641 5.024 4.340 0.072 0.000 0.283 242 Q C -1.516 174.746 176.000 0.436 0.000 1.084 242 Q CA -1.323 54.621 55.803 0.235 0.000 0.801 242 Q CB 3.796 32.717 28.738 0.304 0.000 1.434 242 Q HN 0.504 nan 8.270 nan 0.000 0.419 243 K N 1.155 121.865 120.400 0.517 0.000 2.587 243 K HA 0.497 4.860 4.320 0.072 0.000 0.276 243 K C -2.022 174.670 176.600 0.154 0.000 0.956 243 K CA -0.624 55.806 56.287 0.238 0.000 0.857 243 K CB 1.917 34.552 32.500 0.224 0.000 1.431 243 K HN 0.752 nan 8.250 nan 0.000 0.420 244 W N 0.902 122.093 121.300 -0.182 0.000 3.083 244 W HA 0.822 5.525 4.660 0.071 0.000 0.333 244 W C -1.956 174.425 176.519 -0.231 0.000 1.217 244 W CA -1.039 56.060 57.345 -0.409 0.000 1.170 244 W CB 1.309 30.088 29.460 -1.135 0.000 1.437 244 W HN 0.687 nan 8.180 nan 0.000 0.557 245 A N 2.073 125.063 122.820 0.283 0.000 2.449 245 A HA 0.760 5.123 4.320 0.072 0.000 0.302 245 A C -0.833 177.120 177.584 0.615 0.000 1.048 245 A CA -0.455 51.790 52.037 0.347 0.000 0.708 245 A CB 1.705 20.851 19.000 0.243 0.000 1.274 245 A HN 0.978 nan 8.150 nan 0.000 0.410 246 S N 0.314 116.296 115.700 0.469 0.000 2.570 246 S HA 0.879 5.392 4.470 0.072 0.000 0.286 246 S C -0.480 174.031 174.600 -0.148 0.000 1.099 246 S CA -0.100 58.205 58.200 0.175 0.000 0.913 246 S CB 1.332 64.592 63.200 0.100 0.000 1.085 246 S HN 2.097 nan 8.310 nan 0.000 0.480 247 V N -1.056 118.540 119.914 -0.530 0.000 3.078 247 V HA 0.873 5.036 4.120 0.072 0.000 0.311 247 V C -0.840 174.950 176.094 -0.507 0.000 1.138 247 V CA -0.961 61.019 62.300 -0.534 0.000 1.007 247 V CB 1.431 32.803 31.823 -0.752 0.000 1.045 247 V HN 0.816 nan 8.190 nan 0.000 0.432 248 V N 2.998 122.684 119.914 -0.380 0.000 2.394 248 V HA 0.761 4.924 4.120 0.072 0.000 0.282 248 V C 0.108 175.967 176.094 -0.392 0.000 1.031 248 V CA 0.035 62.129 62.300 -0.344 0.000 0.881 248 V CB 1.304 33.000 31.823 -0.213 0.000 0.982 248 V HN 1.204 nan 8.190 nan 0.000 0.451 249 V N 3.617 123.265 119.914 -0.444 0.000 3.078 249 V HA 0.794 4.957 4.120 0.072 0.000 0.311 249 V C -2.967 172.986 176.094 -0.234 0.000 1.138 249 V CA -2.876 59.153 62.300 -0.453 0.000 1.007 249 V CB 2.386 33.661 31.823 -0.914 0.000 1.045 249 V HN 0.634 nan 8.190 nan 0.000 0.432 250 P HA 0.304 nan 4.420 nan 0.000 0.275 250 P C -0.486 176.801 177.300 -0.023 0.000 1.227 250 P CA -0.283 62.797 63.100 -0.032 0.000 0.781 250 P CB 0.521 32.242 31.700 0.034 0.000 0.906 251 L N 3.223 124.433 121.223 -0.022 0.000 2.559 251 L HA 0.266 4.649 4.340 0.072 0.000 0.274 251 L C 1.383 178.287 176.870 0.056 0.000 1.205 251 L CA 1.903 56.752 54.840 0.015 0.000 0.907 251 L CB -1.152 40.916 42.059 0.014 0.000 1.153 251 L HN 0.800 nan 8.230 nan 0.000 0.490 252 G N 3.301 112.158 108.800 0.095 0.000 2.175 252 G HA2 -0.233 3.770 3.960 0.072 0.000 0.244 252 G HA3 -0.233 3.770 3.960 0.072 0.000 0.244 252 G C 0.715 175.692 174.900 0.129 0.000 0.982 252 G CA 0.304 45.469 45.100 0.109 0.000 0.641 252 G HN 0.561 nan 8.290 nan 0.000 0.527 253 K N -0.023 120.465 120.400 0.148 0.000 2.564 253 K HA 0.303 4.666 4.320 0.072 0.000 0.205 253 K C 1.280 178.068 176.600 0.313 0.000 1.053 253 K CA 0.173 56.581 56.287 0.201 0.000 1.072 253 K CB 0.864 33.486 32.500 0.204 0.000 0.822 253 K HN 0.339 nan 8.250 nan 0.000 0.497 254 E N 1.514 121.876 120.200 0.269 0.000 2.110 254 E HA -0.201 4.192 4.350 0.072 0.000 0.193 254 E C 1.892 178.761 176.600 0.448 0.000 0.988 254 E CA 1.218 57.807 56.400 0.315 0.000 0.804 254 E CB 0.047 29.945 29.700 0.331 0.000 0.745 254 E HN 0.266 nan 8.360 nan 0.000 0.458 255 Q N 0.930 120.953 119.800 0.371 0.000 2.364 255 Q HA -0.136 4.247 4.340 0.072 0.000 0.209 255 Q C 1.054 177.202 176.000 0.245 0.000 0.977 255 Q CA 1.054 57.039 55.803 0.303 0.000 0.885 255 Q CB -0.063 28.800 28.738 0.208 0.000 0.941 255 Q HN 0.147 nan 8.270 nan 0.000 0.464 256 K N 0.291 120.825 120.400 0.224 0.000 2.366 256 K HA 0.041 4.404 4.320 0.072 0.000 0.198 256 K C 0.055 176.641 176.600 -0.024 0.000 1.044 256 K CA 0.278 56.584 56.287 0.031 0.000 0.973 256 K CB -0.016 32.406 32.500 -0.130 0.000 0.767 256 K HN 0.316 nan 8.250 nan 0.000 0.475 257 Y N 1.152 121.580 120.300 0.214 0.000 2.323 257 Y HA 0.141 4.733 4.550 0.071 0.000 0.331 257 Y C 0.816 176.990 175.900 0.457 0.000 1.092 257 Y CA -0.645 57.650 58.100 0.325 0.000 1.150 257 Y CB 1.318 39.923 38.460 0.241 0.000 1.200 257 Y HN -0.125 nan 8.280 nan 0.000 0.472 258 T N -0.656 114.243 114.554 0.575 0.000 2.876 258 T HA 0.460 4.853 4.350 0.072 0.000 0.289 258 T C -0.955 173.747 174.700 0.003 0.000 1.014 258 T CA -0.893 61.363 62.100 0.259 0.000 0.986 258 T CB 1.197 70.105 68.868 0.067 0.000 1.021 258 T HN 0.775 nan 8.240 nan 0.000 0.458 259 c N 4.028 122.294 118.600 -0.557 0.000 2.319 259 c HA 0.588 5.201 4.570 0.072 0.000 0.335 259 c C -0.379 173.384 174.090 -0.545 0.000 1.274 259 c CA -0.372 55.436 56.329 -0.868 0.000 1.806 259 c CB -0.739 41.000 42.510 -1.285 0.000 2.329 259 c HN 1.001 nan 8.230 nan 0.000 0.524 260 H N 4.222 123.112 119.070 -0.300 0.000 2.505 260 H HA 0.519 5.118 4.556 0.071 0.000 0.338 260 H C -0.898 174.335 175.328 -0.158 0.000 1.057 260 H CA -0.365 55.584 56.048 -0.164 0.000 1.202 260 H CB 1.897 31.598 29.762 -0.101 0.000 1.466 260 H HN 0.511 nan 8.280 nan 0.000 0.499 261 V N 3.928 123.818 119.914 -0.040 0.000 2.444 261 V HA 0.203 4.366 4.120 0.072 0.000 0.294 261 V C -0.071 176.002 176.094 -0.035 0.000 1.022 261 V CA -0.735 61.524 62.300 -0.069 0.000 0.850 261 V CB 1.910 33.675 31.823 -0.097 0.000 0.992 261 V HN 0.750 nan 8.190 nan 0.000 0.426 262 E N 3.930 124.106 120.200 -0.039 0.000 2.187 262 E HA 0.624 5.017 4.350 0.072 0.000 0.268 262 E C -1.061 175.544 176.600 0.007 0.000 0.896 262 E CA -0.624 55.767 56.400 -0.016 0.000 0.766 262 E CB 2.270 31.954 29.700 -0.027 0.000 1.142 262 E HN 0.744 nan 8.360 nan 0.000 0.408 263 H N 1.568 120.582 119.070 -0.094 0.000 3.068 263 H HA 0.004 4.603 4.556 0.071 0.000 0.342 263 H C 0.167 175.467 175.328 -0.047 0.000 1.284 263 H CA -0.250 55.739 56.048 -0.097 0.000 1.181 263 H CB 1.789 31.475 29.762 -0.127 0.000 1.898 263 H HN 0.790 nan 8.280 nan 0.000 0.540 264 E N 1.625 121.538 120.200 -0.478 0.000 2.204 264 E HA -0.066 4.327 4.350 0.072 0.000 0.195 264 E C 1.288 177.889 176.600 0.002 0.000 0.990 264 E CA 1.351 57.618 56.400 -0.223 0.000 0.821 264 E CB -0.211 29.320 29.700 -0.281 0.000 0.750 264 E HN 0.624 nan 8.360 nan 0.000 0.477 265 G N 0.912 109.869 108.800 0.263 0.000 2.848 265 G HA2 0.067 4.069 3.960 0.072 0.000 0.208 265 G HA3 0.067 4.069 3.960 0.072 0.000 0.208 265 G C 0.467 175.473 174.900 0.177 0.000 1.152 265 G CA -0.114 45.157 45.100 0.284 0.000 0.789 265 G HN 0.151 nan 8.290 nan 0.000 0.531 266 L N 0.806 122.116 121.223 0.144 0.000 2.387 266 L HA 0.283 4.666 4.340 0.072 0.000 0.259 266 L C -1.621 175.275 176.870 0.044 0.000 1.050 266 L CA -1.724 53.164 54.840 0.079 0.000 0.922 266 L CB 2.194 44.294 42.059 0.069 0.000 1.280 266 L HN -0.104 nan 8.230 nan 0.000 0.449 267 P HA -0.182 nan 4.420 nan 0.000 0.216 267 P C 0.270 177.579 177.300 0.016 0.000 1.153 267 P CA 1.216 64.329 63.100 0.021 0.000 0.858 267 P CB 0.346 32.059 31.700 0.021 0.000 0.789 268 E N -0.404 119.807 120.200 0.018 0.000 2.166 268 E HA 0.278 4.671 4.350 0.072 0.000 0.275 268 E C -2.411 174.199 176.600 0.017 0.000 0.941 268 E CA -3.010 53.400 56.400 0.016 0.000 0.784 268 E CB 0.988 30.697 29.700 0.014 0.000 1.115 268 E HN -0.061 nan 8.360 nan 0.000 0.399 269 P HA -0.006 nan 4.420 nan 0.000 0.268 269 P C -0.697 176.605 177.300 0.004 0.000 1.208 269 P CA 0.170 63.281 63.100 0.017 0.000 0.777 269 P CB 0.449 32.169 31.700 0.034 0.000 0.875 270 L N 1.458 122.671 121.223 -0.017 0.000 2.371 270 L HA 0.325 4.708 4.340 0.072 0.000 0.272 270 L C 0.544 177.345 176.870 -0.115 0.000 1.124 270 L CA 0.118 54.928 54.840 -0.049 0.000 0.816 270 L CB 0.525 42.554 42.059 -0.049 0.000 1.129 270 L HN 0.299 nan 8.230 nan 0.000 0.448 271 T N 4.299 118.760 114.554 -0.155 0.000 2.809 271 T HA 0.583 4.976 4.350 0.072 0.000 0.284 271 T C -0.296 174.279 174.700 -0.209 0.000 0.992 271 T CA -0.447 61.462 62.100 -0.319 0.000 0.957 271 T CB 1.030 69.730 68.868 -0.281 0.000 0.942 271 T HN 0.273 nan 8.240 nan 0.000 0.439 272 L N 3.086 124.167 121.223 -0.237 0.000 2.346 272 L HA 0.721 5.104 4.340 0.072 0.000 0.274 272 L C 0.092 176.943 176.870 -0.033 0.000 1.007 272 L CA -1.039 53.740 54.840 -0.102 0.000 0.818 272 L CB 2.155 44.169 42.059 -0.075 0.000 1.284 272 L HN 0.401 nan 8.230 nan 0.000 0.424 273 R N 1.093 121.640 120.500 0.078 0.000 2.564 273 R HA 0.253 4.636 4.340 0.072 0.000 0.284 273 R C -1.257 175.196 176.300 0.255 0.000 1.031 273 R CA -0.578 55.640 56.100 0.197 0.000 0.904 273 R CB 2.036 32.415 30.300 0.132 0.000 1.199 273 R HN 0.586 nan 8.270 nan 0.000 0.443 274 W N 0.000 121.432 121.300 0.221 0.000 2.388 274 W HA 0.000 4.703 4.660 0.071 0.000 0.303 274 W CA 0.000 57.459 57.345 0.190 0.000 1.226 274 W CB 0.000 29.606 29.460 0.244 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535