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 1lez_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGHRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAR HXXXXXXXYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLA QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPPL 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.629 176.600 0.048 0.000 1.382 4 E CA 0.000 56.419 56.400 0.032 0.000 0.976 4 E CB 0.000 29.721 29.700 0.035 0.000 0.812 5 R N 2.451 122.993 120.500 0.070 0.000 2.504 5 R HA 0.122 4.464 4.340 0.004 0.000 0.291 5 R C -2.018 174.342 176.300 0.101 0.000 0.974 5 R CA -0.505 55.665 56.100 0.116 0.000 1.077 5 R CB 0.120 30.497 30.300 0.129 0.000 0.926 5 R HN -0.115 nan 8.270 nan 0.000 0.407 6 P HA 0.202 nan 4.420 nan 0.000 0.278 6 P C -0.978 176.363 177.300 0.069 0.000 1.266 6 P CA -0.501 62.585 63.100 -0.024 0.000 0.807 6 P CB 0.948 32.514 31.700 -0.224 0.000 1.094 7 T N 1.219 115.767 114.554 -0.010 0.000 2.817 7 T HA 0.409 4.761 4.350 0.004 0.000 0.293 7 T C -0.252 174.472 174.700 0.040 0.000 0.964 7 T CA 0.165 62.321 62.100 0.093 0.000 1.085 7 T CB -0.236 68.658 68.868 0.044 0.000 0.921 7 T HN 0.070 nan 8.240 nan 0.000 0.502 8 F N 2.416 122.377 119.950 0.018 0.000 2.440 8 F HA 0.614 5.143 4.527 0.003 0.000 0.328 8 F C -0.070 175.815 175.800 0.142 0.000 1.070 8 F CA -1.187 56.826 58.000 0.022 0.000 1.011 8 F CB 1.131 40.111 39.000 -0.033 0.000 1.226 8 F HN 0.574 nan 8.300 nan 0.000 0.491 9 Y N -0.295 120.101 120.300 0.159 0.000 2.433 9 Y HA 0.698 5.249 4.550 0.003 0.000 0.337 9 Y C -1.199 174.794 175.900 0.156 0.000 1.026 9 Y CA -1.823 56.350 58.100 0.121 0.000 1.037 9 Y CB 1.138 39.634 38.460 0.061 0.000 1.245 9 Y HN 0.643 nan 8.280 nan 0.000 0.443 10 R N 3.501 124.099 120.500 0.162 0.000 2.604 10 R HA 0.751 5.093 4.340 0.004 0.000 0.287 10 R C -1.321 175.071 176.300 0.154 0.000 0.970 10 R CA -0.876 55.287 56.100 0.105 0.000 0.946 10 R CB 2.128 32.506 30.300 0.131 0.000 1.127 10 R HN 0.940 nan 8.270 nan 0.000 0.473 11 Q N 0.379 120.267 119.800 0.147 0.000 2.435 11 Q HA 0.299 4.641 4.340 0.004 0.000 0.282 11 Q C -1.564 174.543 176.000 0.178 0.000 1.020 11 Q CA -1.036 54.863 55.803 0.160 0.000 0.820 11 Q CB 2.267 31.105 28.738 0.167 0.000 1.436 11 Q HN 0.721 nan 8.270 nan 0.000 0.395 12 E N 2.672 122.959 120.200 0.145 0.000 2.113 12 E HA 0.461 4.814 4.350 0.004 0.000 0.273 12 E C -1.363 175.303 176.600 0.110 0.000 0.924 12 E CA -0.711 55.782 56.400 0.155 0.000 0.764 12 E CB 0.968 30.738 29.700 0.117 0.000 1.104 12 E HN 0.544 nan 8.360 nan 0.000 0.406 13 L N 1.744 123.035 121.223 0.113 0.000 2.381 13 L HA 0.565 4.907 4.340 0.004 0.000 0.268 13 L C 0.026 176.933 176.870 0.061 0.000 0.997 13 L CA -0.893 53.957 54.840 0.017 0.000 0.818 13 L CB 1.421 43.394 42.059 -0.144 0.000 1.310 13 L HN 0.507 nan 8.230 nan 0.000 0.416 14 N N 1.369 120.092 118.700 0.038 0.000 2.708 14 N HA -0.265 4.478 4.740 0.004 0.000 0.251 14 N C -0.222 175.342 175.510 0.090 0.000 1.017 14 N CA 1.273 54.356 53.050 0.055 0.000 0.742 14 N CB -0.796 37.724 38.487 0.054 0.000 0.943 14 N HN 0.824 nan 8.380 nan 0.000 0.539 15 K N -1.550 118.902 120.400 0.087 0.000 2.948 15 K HA -0.274 4.049 4.320 0.004 0.000 0.253 15 K C -0.452 176.222 176.600 0.123 0.000 0.970 15 K CA 1.460 57.804 56.287 0.094 0.000 0.716 15 K CB -1.068 31.469 32.500 0.062 0.000 1.249 15 K HN 0.454 nan 8.250 nan 0.000 0.483 16 T N -0.182 114.494 114.554 0.204 0.000 2.812 16 T HA 0.462 4.815 4.350 0.004 0.000 0.282 16 T C -0.074 174.841 174.700 0.358 0.000 0.990 16 T CA -1.076 61.167 62.100 0.238 0.000 0.960 16 T CB 0.693 69.752 68.868 0.319 0.000 0.948 16 T HN 0.100 nan 8.240 nan 0.000 0.438 17 I N 4.989 125.685 120.570 0.211 0.000 2.533 17 I HA 0.220 4.393 4.170 0.004 0.000 0.284 17 I C -0.555 175.728 176.117 0.277 0.000 1.109 17 I CA -0.296 61.147 61.300 0.239 0.000 1.412 17 I CB 0.279 38.358 38.000 0.132 0.000 1.396 17 I HN 0.735 nan 8.210 nan 0.000 0.543 18 W N 5.630 127.007 121.300 0.128 0.000 2.362 18 W HA 0.395 5.057 4.660 0.002 0.000 0.316 18 W C 0.345 176.917 176.519 0.088 0.000 1.024 18 W CA -0.635 56.829 57.345 0.199 0.000 1.270 18 W CB 0.839 30.390 29.460 0.152 0.000 1.273 18 W HN 0.421 nan 8.180 nan 0.000 0.424 19 E N 3.438 123.808 120.200 0.284 0.000 2.073 19 E HA 0.462 4.814 4.350 0.004 0.000 0.269 19 E C -0.792 175.865 176.600 0.094 0.000 0.917 19 E CA -0.442 56.052 56.400 0.157 0.000 0.757 19 E CB 0.852 30.664 29.700 0.186 0.000 1.111 19 E HN 0.351 nan 8.360 nan 0.000 0.410 20 V N 1.436 121.285 119.914 -0.108 0.000 3.074 20 V HA 0.727 4.849 4.120 0.004 0.000 0.314 20 V C -2.776 172.903 176.094 -0.691 0.000 1.117 20 V CA -2.895 59.186 62.300 -0.366 0.000 1.014 20 V CB 1.692 33.427 31.823 -0.147 0.000 1.057 20 V HN 0.480 nan 8.190 nan 0.000 0.438 21 P HA 0.178 nan 4.420 nan 0.000 0.269 21 P C 0.537 177.628 177.300 -0.348 0.000 1.215 21 P CA 0.102 62.573 63.100 -1.048 0.000 0.780 21 P CB 0.359 31.404 31.700 -1.092 0.000 0.898 22 E N 3.460 123.557 120.200 -0.171 0.000 2.409 22 E HA -0.210 4.142 4.350 0.004 0.000 0.198 22 E C 1.394 177.926 176.600 -0.114 0.000 1.024 22 E CA 0.469 56.877 56.400 0.012 0.000 0.861 22 E CB -0.426 29.234 29.700 -0.067 0.000 0.788 22 E HN 0.415 nan 8.360 nan 0.000 0.521 23 R N 0.498 120.797 120.500 -0.336 0.000 2.152 23 R HA -0.112 4.230 4.340 0.004 0.000 0.232 23 R C -0.056 176.013 176.300 -0.385 0.000 1.117 23 R CA 0.739 56.582 56.100 -0.428 0.000 0.981 23 R CB -0.581 29.326 30.300 -0.655 0.000 0.870 23 R HN 0.122 nan 8.270 nan 0.000 0.451 24 Y N 2.138 122.441 120.300 0.006 0.000 2.350 24 Y HA 0.328 4.880 4.550 0.004 0.000 0.340 24 Y C 0.314 176.326 175.900 0.185 0.000 1.006 24 Y CA -0.757 57.385 58.100 0.071 0.000 1.166 24 Y CB 0.867 39.356 38.460 0.048 0.000 1.168 24 Y HN 0.014 nan 8.280 nan 0.000 0.502 25 Q N 1.469 121.467 119.800 0.330 0.000 2.445 25 Q HA 0.340 4.682 4.340 0.004 0.000 0.281 25 Q C -0.346 175.796 176.000 0.236 0.000 1.101 25 Q CA -1.039 54.928 55.803 0.273 0.000 0.833 25 Q CB 1.651 30.507 28.738 0.197 0.000 1.416 25 Q HN 0.684 nan 8.270 nan 0.000 0.451 26 N N 0.443 119.238 118.700 0.158 0.000 2.688 26 N HA -0.194 4.548 4.740 0.004 0.000 0.258 26 N C -1.033 174.521 175.510 0.075 0.000 1.016 26 N CA 0.398 53.506 53.050 0.095 0.000 0.747 26 N CB -1.230 37.298 38.487 0.068 0.000 0.895 26 N HN 0.329 nan 8.380 nan 0.000 0.543 27 L N 0.329 121.581 121.223 0.048 0.000 2.418 27 L HA 0.222 4.565 4.340 0.004 0.000 0.274 27 L C 0.933 177.729 176.870 -0.123 0.000 1.135 27 L CA 0.519 55.321 54.840 -0.064 0.000 0.870 27 L CB 1.182 43.143 42.059 -0.163 0.000 1.154 27 L HN 0.282 nan 8.230 nan 0.000 0.462 28 S N 5.117 120.746 115.700 -0.119 0.000 2.552 28 S HA 0.625 5.097 4.470 0.004 0.000 0.314 28 S C -2.641 171.879 174.600 -0.134 0.000 1.099 28 S CA -1.568 56.569 58.200 -0.106 0.000 1.070 28 S CB 1.339 64.515 63.200 -0.041 0.000 0.998 28 S HN 0.277 nan 8.310 nan 0.000 0.474 29 P HA 0.055 nan 4.420 nan 0.000 0.260 29 P C -0.067 177.216 177.300 -0.029 0.000 1.207 29 P CA 0.079 63.114 63.100 -0.107 0.000 0.780 29 P CB 0.592 32.248 31.700 -0.074 0.000 0.789 30 V N 3.207 123.123 119.914 0.004 0.000 3.342 30 V HA 0.287 4.409 4.120 0.004 0.000 0.322 30 V C 1.310 177.444 176.094 0.067 0.000 1.370 30 V CA 1.077 63.400 62.300 0.038 0.000 1.170 30 V CB -0.735 31.120 31.823 0.053 0.000 1.101 30 V HN 0.970 nan 8.190 nan 0.000 0.442 31 G N 1.126 109.968 108.800 0.071 0.000 2.488 31 G HA2 -0.110 3.852 3.960 0.004 0.000 0.237 31 G HA3 -0.110 3.852 3.960 0.004 0.000 0.237 31 G C 0.002 174.965 174.900 0.106 0.000 1.209 31 G CA -0.050 45.096 45.100 0.075 0.000 0.929 31 G HN 1.754 nan 8.290 nan 0.000 0.578 32 S N -1.901 113.815 115.700 0.026 0.000 2.994 32 S HA 0.348 4.820 4.470 0.004 0.000 0.848 32 S C 2.173 176.587 174.600 -0.309 0.000 0.929 32 S CA 0.808 58.931 58.200 -0.127 0.000 1.388 32 S CB -1.411 61.764 63.200 -0.041 0.000 1.001 32 S HN 2.762 nan 8.310 nan 0.000 0.347 33 G N 3.236 111.802 108.800 -0.389 0.000 2.309 33 G HA2 0.176 4.139 3.960 0.004 0.000 0.995 33 G HA3 0.176 4.139 3.960 0.004 0.000 0.995 33 G C 1.422 176.159 174.900 -0.271 0.000 1.042 33 G CA 1.174 46.073 45.100 -0.335 0.000 1.246 33 G HN 2.280 nan 8.290 nan 0.000 0.849 34 A N -1.024 121.673 122.820 -0.205 0.000 2.178 34 A HA 0.040 4.362 4.320 0.004 0.000 0.218 34 A C 1.952 179.562 177.584 0.042 0.000 1.157 34 A CA 1.887 53.882 52.037 -0.070 0.000 0.689 34 A CB -0.676 18.299 19.000 -0.041 0.000 0.787 34 A HN 0.917 nan 8.150 nan 0.000 0.465 35 Y N -2.558 117.720 120.300 -0.036 0.000 2.544 35 Y HA 0.430 4.983 4.550 0.004 0.000 0.286 35 Y C 0.808 176.657 175.900 -0.084 0.000 1.141 35 Y CA -0.294 57.775 58.100 -0.052 0.000 1.299 35 Y CB -0.201 38.232 38.460 -0.045 0.000 1.030 35 Y HN 0.414 nan 8.280 nan 0.000 0.543 36 G N 0.900 109.978 108.800 0.463 0.000 2.340 36 G HA2 0.178 4.141 3.960 0.004 0.000 0.527 36 G HA3 0.178 4.141 3.960 0.004 0.000 0.527 36 G C -1.377 173.705 174.900 0.304 0.000 1.381 36 G CA -0.589 44.621 45.100 0.183 0.000 1.001 36 G HN 0.524 nan 8.290 nan 0.000 0.626 37 S N -1.750 114.044 115.700 0.157 0.000 2.638 37 S HA 0.854 5.326 4.470 0.004 0.000 0.298 37 S C -0.384 174.453 174.600 0.395 0.000 1.111 37 S CA -0.317 58.057 58.200 0.290 0.000 1.027 37 S CB 2.159 65.544 63.200 0.308 0.000 1.064 37 S HN 2.140 nan 8.310 nan 0.000 0.525 38 V N 0.426 120.584 119.914 0.406 0.000 2.709 38 V HA 0.646 4.768 4.120 0.004 0.000 0.308 38 V C -1.168 175.050 176.094 0.206 0.000 1.062 38 V CA -0.544 61.985 62.300 0.382 0.000 0.901 38 V CB 1.142 33.103 31.823 0.230 0.000 1.003 38 V HN 1.211 nan 8.190 nan 0.000 0.425 39 C N 5.658 125.012 119.300 0.090 0.000 2.417 39 C HA 0.885 5.347 4.460 0.004 0.000 0.324 39 C C 0.709 175.659 174.990 -0.067 0.000 1.240 39 C CA -0.415 58.488 59.018 -0.191 0.000 1.632 39 C CB 1.015 28.338 27.740 -0.695 0.000 2.241 39 C HN 1.128 nan 8.230 nan 0.000 0.499 40 A N 2.382 125.173 122.820 -0.049 0.000 2.340 40 A HA 0.879 5.202 4.320 0.004 0.000 0.268 40 A C -0.032 177.557 177.584 0.008 0.000 1.100 40 A CA 0.141 52.179 52.037 0.001 0.000 0.803 40 A CB 0.463 19.478 19.000 0.025 0.000 1.043 40 A HN 1.618 nan 8.150 nan 0.000 0.488 41 A N 0.466 123.321 122.820 0.057 0.000 2.601 41 A HA 0.612 4.935 4.320 0.004 0.000 0.291 41 A C -1.386 176.322 177.584 0.206 0.000 1.075 41 A CA -0.505 51.608 52.037 0.126 0.000 0.671 41 A CB 0.555 19.625 19.000 0.118 0.000 1.277 41 A HN 1.422 nan 8.150 nan 0.000 0.417 42 F N 1.542 121.563 119.950 0.118 0.000 2.405 42 F HA 0.504 5.033 4.527 0.004 0.000 0.355 42 F C -0.003 175.901 175.800 0.173 0.000 1.121 42 F CA -0.491 57.581 58.000 0.119 0.000 1.112 42 F CB 1.064 40.109 39.000 0.075 0.000 1.126 42 F HN 0.539 nan 8.300 nan 0.000 0.481 43 D N 4.249 124.395 120.400 -0.422 0.000 2.422 43 D HA 0.057 4.699 4.640 0.004 0.000 0.227 43 D C 1.320 177.286 176.300 -0.557 0.000 1.190 43 D CA 0.090 53.946 54.000 -0.240 0.000 0.905 43 D CB 0.816 41.589 40.800 -0.045 0.000 1.034 43 D HN 0.676 nan 8.370 nan 0.000 0.507 44 T N 0.873 115.243 114.554 -0.308 0.000 2.977 44 T HA -0.188 4.164 4.350 0.004 0.000 0.271 44 T C 1.593 176.194 174.700 -0.166 0.000 1.105 44 T CA 0.914 62.935 62.100 -0.130 0.000 1.116 44 T CB -0.021 68.874 68.868 0.044 0.000 0.878 44 T HN 0.379 nan 8.240 nan 0.000 0.509 45 K N 1.324 121.591 120.400 -0.222 0.000 2.116 45 K HA -0.068 4.254 4.320 0.004 0.000 0.203 45 K C 2.221 178.708 176.600 -0.189 0.000 1.052 45 K CA 1.608 57.788 56.287 -0.179 0.000 0.952 45 K CB -0.129 32.265 32.500 -0.177 0.000 0.729 45 K HN 0.588 nan 8.250 nan 0.000 0.446 46 T N -4.389 110.009 114.554 -0.260 0.000 2.990 46 T HA 0.237 4.589 4.350 0.004 0.000 0.250 46 T C 1.310 175.717 174.700 -0.487 0.000 1.041 46 T CA 0.461 62.336 62.100 -0.376 0.000 1.010 46 T CB 0.638 69.266 68.868 -0.399 0.000 1.003 46 T HN 0.328 nan 8.240 nan 0.000 0.499 47 G N 1.154 109.693 108.800 -0.435 0.000 2.179 47 G HA2 -0.238 3.724 3.960 0.004 0.000 0.260 47 G HA3 -0.238 3.724 3.960 0.004 0.000 0.260 47 G C -0.029 174.722 174.900 -0.249 0.000 0.977 47 G CA 0.393 45.297 45.100 -0.326 0.000 0.641 47 G HN 0.791 nan 8.290 nan 0.000 0.533 48 H N -0.408 118.471 119.070 -0.317 0.000 2.517 48 H HA 0.636 5.195 4.556 0.004 0.000 0.346 48 H C 0.632 175.839 175.328 -0.201 0.000 1.222 48 H CA -0.977 54.976 56.048 -0.158 0.000 1.314 48 H CB 0.834 30.554 29.762 -0.070 0.000 1.609 48 H HN 0.057 nan 8.280 nan 0.000 0.571 49 R N 1.205 121.768 120.500 0.106 0.000 2.428 49 R HA 0.376 4.718 4.340 0.004 0.000 0.294 49 R C -0.796 175.540 176.300 0.061 0.000 1.000 49 R CA -0.584 55.572 56.100 0.093 0.000 0.960 49 R CB 1.625 32.004 30.300 0.132 0.000 1.076 49 R HN 0.436 nan 8.270 nan 0.000 0.475 50 V N -1.814 118.123 119.914 0.038 0.000 3.181 50 V HA 0.874 4.997 4.120 0.004 0.000 0.308 50 V C -0.998 175.054 176.094 -0.069 0.000 1.214 50 V CA -1.198 61.089 62.300 -0.022 0.000 1.053 50 V CB 2.017 33.821 31.823 -0.032 0.000 1.069 50 V HN 0.817 nan 8.190 nan 0.000 0.441 51 A N 1.243 123.946 122.820 -0.194 0.000 2.304 51 A HA 0.850 5.172 4.320 0.004 0.000 0.323 51 A C -0.664 176.813 177.584 -0.180 0.000 1.195 51 A CA -0.647 51.270 52.037 -0.199 0.000 0.826 51 A CB 1.336 20.091 19.000 -0.409 0.000 1.184 51 A HN 1.449 nan 8.150 nan 0.000 0.496 52 V N 3.524 123.417 119.914 -0.035 0.000 2.350 52 V HA 0.361 4.483 4.120 0.004 0.000 0.285 52 V C 0.136 176.373 176.094 0.238 0.000 1.014 52 V CA -0.614 61.723 62.300 0.062 0.000 0.831 52 V CB 1.297 33.224 31.823 0.175 0.000 1.000 52 V HN 0.879 nan 8.190 nan 0.000 0.433 53 K N 4.660 125.081 120.400 0.035 0.000 2.213 53 K HA 0.442 4.764 4.320 0.004 0.000 0.270 53 K C -0.399 176.025 176.600 -0.293 0.000 1.002 53 K CA -0.691 55.575 56.287 -0.035 0.000 0.868 53 K CB 1.245 33.653 32.500 -0.154 0.000 1.093 53 K HN 0.641 nan 8.250 nan 0.000 0.454 54 K N 5.222 125.290 120.400 -0.554 0.000 2.227 54 K HA 0.151 4.474 4.320 0.004 0.000 0.280 54 K C -0.467 175.746 176.600 -0.645 0.000 1.041 54 K CA -0.757 54.898 56.287 -1.053 0.000 0.905 54 K CB 0.630 32.184 32.500 -1.577 0.000 1.068 54 K HN 0.385 nan 8.250 nan 0.000 0.470 55 L N 3.215 124.067 121.223 -0.618 0.000 2.455 55 L HA 0.055 4.397 4.340 0.004 0.000 0.272 55 L C 0.248 176.902 176.870 -0.360 0.000 1.174 55 L CA 0.699 55.288 54.840 -0.419 0.000 0.869 55 L CB 1.041 42.856 42.059 -0.407 0.000 1.130 55 L HN 0.621 nan 8.230 nan 0.000 0.474 56 S N 5.658 121.222 115.700 -0.225 0.000 2.437 56 S HA 0.134 4.606 4.470 0.004 0.000 0.304 56 S C 0.027 174.504 174.600 -0.204 0.000 1.167 56 S CA -0.627 57.473 58.200 -0.166 0.000 1.106 56 S CB -0.523 62.648 63.200 -0.048 0.000 1.099 56 S HN 0.612 nan 8.310 nan 0.000 0.524 57 R N 2.551 122.902 120.500 -0.250 0.000 2.503 57 R HA -0.177 4.165 4.340 0.004 0.000 0.252 57 R C -2.585 173.510 176.300 -0.343 0.000 0.890 57 R CA 0.147 56.080 56.100 -0.279 0.000 0.732 57 R CB -1.729 28.431 30.300 -0.233 0.000 1.838 57 R HN 0.362 nan 8.270 nan 0.000 0.533 58 P HA -0.075 nan 4.420 nan 0.000 0.221 58 P C 0.082 176.875 177.300 -0.845 0.000 1.150 58 P CA 1.087 63.691 63.100 -0.827 0.000 0.800 58 P CB 0.145 31.014 31.700 -1.384 0.000 0.787 59 F N -1.291 118.608 119.950 -0.084 0.000 2.881 59 F HA 0.360 4.889 4.527 0.004 0.000 0.343 59 F C 1.839 177.607 175.800 -0.052 0.000 1.233 59 F CA -0.726 57.248 58.000 -0.043 0.000 1.262 59 F CB -0.711 38.246 39.000 -0.072 0.000 0.980 59 F HN -0.138 nan 8.300 nan 0.000 0.506 60 Q N 1.117 120.905 119.800 -0.019 0.000 2.016 60 Q HA -0.076 4.266 4.340 0.004 0.000 0.200 60 Q C 0.793 176.791 176.000 -0.002 0.000 0.978 60 Q CA 1.629 57.376 55.803 -0.093 0.000 0.833 60 Q CB 0.345 28.882 28.738 -0.335 0.000 0.895 60 Q HN 0.486 nan 8.270 nan 0.000 0.427 61 S N -2.489 113.252 115.700 0.068 0.000 2.697 61 S HA 0.319 4.791 4.470 0.004 0.000 0.289 61 S C 0.838 175.535 174.600 0.162 0.000 1.149 61 S CA -0.824 57.446 58.200 0.117 0.000 0.850 61 S CB 0.252 63.527 63.200 0.125 0.000 1.151 61 S HN 0.267 nan 8.310 nan 0.000 0.491 62 I N 0.780 121.439 120.570 0.148 0.000 2.194 62 I HA -0.191 3.982 4.170 0.004 0.000 0.246 62 I C 2.062 178.195 176.117 0.028 0.000 1.093 62 I CA 1.565 62.964 61.300 0.165 0.000 1.355 62 I CB -0.417 37.693 38.000 0.184 0.000 1.046 62 I HN 0.608 nan 8.210 nan 0.000 0.413 63 I N -0.272 120.316 120.570 0.030 0.000 2.286 63 I HA -0.316 3.856 4.170 0.004 0.000 0.248 63 I C 2.339 178.371 176.117 -0.141 0.000 1.115 63 I CA 1.550 62.808 61.300 -0.069 0.000 1.392 63 I CB -0.530 37.446 38.000 -0.039 0.000 1.065 63 I HN 0.271 nan 8.210 nan 0.000 0.418 64 H N 0.135 119.163 119.070 -0.069 0.000 2.448 64 H HA 0.097 4.655 4.556 0.004 0.000 0.292 64 H C 2.288 177.566 175.328 -0.085 0.000 1.035 64 H CA 1.137 57.132 56.048 -0.089 0.000 1.349 64 H CB -0.048 29.661 29.762 -0.087 0.000 1.425 64 H HN 0.269 nan 8.280 nan 0.000 0.539 65 A N 0.842 123.740 122.820 0.130 0.000 1.933 65 A HA -0.198 4.124 4.320 0.004 0.000 0.218 65 A C 2.132 179.738 177.584 0.036 0.000 1.175 65 A CA 1.757 53.964 52.037 0.284 0.000 0.628 65 A CB -0.343 18.923 19.000 0.445 0.000 0.814 65 A HN 0.348 nan 8.150 nan 0.000 0.444 66 K N -1.100 119.071 120.400 -0.380 0.000 2.103 66 K HA -0.105 4.217 4.320 0.004 0.000 0.204 66 K C 2.362 178.792 176.600 -0.282 0.000 1.052 66 K CA 0.749 56.596 56.287 -0.733 0.000 0.945 66 K CB -0.120 31.727 32.500 -1.089 0.000 0.722 66 K HN 0.209 nan 8.250 nan 0.000 0.443 67 R N 0.609 120.984 120.500 -0.209 0.000 2.073 67 R HA -0.071 4.271 4.340 0.004 0.000 0.234 67 R C 1.920 178.157 176.300 -0.104 0.000 1.134 67 R CA 1.890 57.897 56.100 -0.155 0.000 0.952 67 R CB -0.916 29.254 30.300 -0.216 0.000 0.850 67 R HN 0.231 nan 8.270 nan 0.000 0.433 68 T N 0.417 114.922 114.554 -0.082 0.000 2.684 68 T HA -0.204 4.148 4.350 0.004 0.000 0.267 68 T C 1.548 176.271 174.700 0.037 0.000 1.036 68 T CA 1.701 63.768 62.100 -0.055 0.000 1.148 68 T CB -0.515 68.291 68.868 -0.102 0.000 0.863 68 T HN 0.339 nan 8.240 nan 0.000 0.436 69 Y N 2.036 122.324 120.300 -0.020 0.000 2.181 69 Y HA -0.078 4.474 4.550 0.004 0.000 0.288 69 Y C 2.663 178.453 175.900 -0.185 0.000 1.146 69 Y CA 1.361 59.441 58.100 -0.033 0.000 1.164 69 Y CB -0.256 38.230 38.460 0.044 0.000 0.982 69 Y HN -0.015 nan 8.280 nan 0.000 0.515 70 R N 0.455 120.840 120.500 -0.192 0.000 2.081 70 R HA -0.214 4.128 4.340 0.004 0.000 0.235 70 R C 2.349 178.559 176.300 -0.150 0.000 1.131 70 R CA 1.900 57.903 56.100 -0.162 0.000 0.960 70 R CB -0.403 29.965 30.300 0.112 0.000 0.856 70 R HN 0.565 nan 8.270 nan 0.000 0.436 71 E N 0.183 120.300 120.200 -0.138 0.000 2.051 71 E HA -0.223 4.130 4.350 0.004 0.000 0.192 71 E C 1.999 178.493 176.600 -0.176 0.000 0.991 71 E CA 1.205 57.515 56.400 -0.150 0.000 0.799 71 E CB -0.118 29.495 29.700 -0.144 0.000 0.748 71 E HN 0.256 nan 8.360 nan 0.000 0.449 72 L N 1.446 122.562 121.223 -0.179 0.000 2.012 72 L HA -0.184 4.158 4.340 0.004 0.000 0.210 72 L C 2.326 179.089 176.870 -0.177 0.000 1.073 72 L CA 1.756 56.499 54.840 -0.162 0.000 0.748 72 L CB -0.570 41.422 42.059 -0.111 0.000 0.891 72 L HN 0.072 nan 8.230 nan 0.000 0.431 73 R N -0.631 119.684 120.500 -0.308 0.000 2.091 73 R HA -0.150 4.192 4.340 0.004 0.000 0.238 73 R C 2.204 178.500 176.300 -0.007 0.000 1.136 73 R CA 1.678 57.648 56.100 -0.216 0.000 0.959 73 R CB -1.287 28.720 30.300 -0.487 0.000 0.856 73 R HN 0.398 nan 8.270 nan 0.000 0.437 74 L N 0.721 121.895 121.223 -0.082 0.000 1.994 74 L HA -0.142 4.200 4.340 0.004 0.000 0.208 74 L C 2.057 178.768 176.870 -0.264 0.000 1.071 74 L CA 1.593 56.287 54.840 -0.244 0.000 0.745 74 L CB -0.672 41.202 42.059 -0.309 0.000 0.892 74 L HN 0.017 nan 8.230 nan 0.000 0.431 75 L N -0.144 120.954 121.223 -0.209 0.000 2.083 75 L HA -0.207 4.135 4.340 0.004 0.000 0.209 75 L C 2.504 179.358 176.870 -0.028 0.000 1.083 75 L CA 1.724 56.477 54.840 -0.144 0.000 0.752 75 L CB -0.964 41.018 42.059 -0.129 0.000 0.899 75 L HN 0.290 nan 8.230 nan 0.000 0.433 76 K N -1.820 118.595 120.400 0.025 0.000 2.211 76 K HA -0.173 4.149 4.320 0.004 0.000 0.203 76 K C 2.052 178.729 176.600 0.129 0.000 1.050 76 K CA 0.841 57.210 56.287 0.136 0.000 0.945 76 K CB -0.187 32.413 32.500 0.167 0.000 0.732 76 K HN 0.426 nan 8.250 nan 0.000 0.451 77 H N -0.138 118.922 119.070 -0.017 0.000 2.497 77 H HA 0.107 4.666 4.556 0.004 0.000 0.282 77 H C 0.193 175.532 175.328 0.018 0.000 1.003 77 H CA 0.274 56.310 56.048 -0.020 0.000 1.307 77 H CB 0.442 30.112 29.762 -0.152 0.000 1.437 77 H HN -0.008 nan 8.280 nan 0.000 0.544 78 M N 2.418 122.043 119.600 0.041 0.000 2.429 78 M HA 0.061 4.543 4.480 0.004 0.000 0.334 78 M C -0.454 175.886 176.300 0.067 0.000 1.560 78 M CA 0.782 56.149 55.300 0.112 0.000 1.291 78 M CB -0.226 32.390 32.600 0.026 0.000 1.754 78 M HN 0.029 nan 8.290 nan 0.000 0.456 79 K N 2.888 123.322 120.400 0.058 0.000 2.592 79 K HA 0.405 4.727 4.320 0.004 0.000 0.212 79 K C -1.090 175.342 176.600 -0.280 0.000 1.013 79 K CA -0.346 55.904 56.287 -0.062 0.000 1.034 79 K CB 1.183 33.668 32.500 -0.026 0.000 1.292 79 K HN 0.589 nan 8.250 nan 0.000 0.521 80 H N -0.372 118.439 119.070 -0.432 0.000 3.038 80 H HA 0.113 4.671 4.556 0.004 0.000 0.362 80 H C 0.177 175.341 175.328 -0.273 0.000 1.167 80 H CA -0.478 55.244 56.048 -0.543 0.000 1.197 80 H CB 1.490 30.629 29.762 -1.039 0.000 1.840 80 H HN 0.368 nan 8.280 nan 0.000 0.540 81 E N 1.910 121.817 120.200 -0.487 0.000 2.219 81 E HA -0.190 4.162 4.350 0.004 0.000 0.198 81 E C 0.349 176.915 176.600 -0.056 0.000 0.998 81 E CA 1.590 57.850 56.400 -0.233 0.000 0.818 81 E CB 0.022 29.558 29.700 -0.272 0.000 0.741 81 E HN 0.572 nan 8.360 nan 0.000 0.477 82 N N -0.294 118.510 118.700 0.174 0.000 2.230 82 N HA 0.076 4.818 4.740 0.004 0.000 0.202 82 N C -1.135 174.397 175.510 0.036 0.000 1.119 82 N CA -0.195 52.906 53.050 0.085 0.000 0.851 82 N CB 1.161 39.673 38.487 0.042 0.000 0.990 82 N HN -0.146 nan 8.380 nan 0.000 0.497 83 V N 1.599 121.560 119.914 0.077 0.000 2.709 83 V HA 0.379 4.501 4.120 0.004 0.000 0.308 83 V C -0.326 175.828 176.094 0.099 0.000 1.062 83 V CA -1.352 61.002 62.300 0.090 0.000 0.901 83 V CB 1.594 33.499 31.823 0.136 0.000 1.003 83 V HN 0.017 nan 8.190 nan 0.000 0.425 84 I N 2.128 122.781 120.570 0.138 0.000 2.588 84 I HA 0.684 4.856 4.170 0.004 0.000 0.283 84 I C 0.798 176.980 176.117 0.109 0.000 1.119 84 I CA 0.427 61.802 61.300 0.126 0.000 1.419 84 I CB -0.190 37.907 38.000 0.162 0.000 1.394 84 I HN 0.641 nan 8.210 nan 0.000 0.562 85 G N 5.259 114.108 108.800 0.082 0.000 2.735 85 G HA2 0.619 4.582 3.960 0.004 0.000 0.301 85 G HA3 0.619 4.582 3.960 0.004 0.000 0.301 85 G C -1.052 173.890 174.900 0.070 0.000 1.279 85 G CA -1.164 43.975 45.100 0.065 0.000 1.019 85 G HN 0.714 nan 8.290 nan 0.000 0.497 86 L N 1.291 122.568 121.223 0.090 0.000 2.278 86 L HA 0.252 4.594 4.340 0.004 0.000 0.287 86 L C 1.097 178.083 176.870 0.193 0.000 1.072 86 L CA -0.405 54.482 54.840 0.079 0.000 0.819 86 L CB 1.047 43.147 42.059 0.068 0.000 1.176 86 L HN 0.496 nan 8.230 nan 0.000 0.435 87 L N 2.747 124.043 121.223 0.122 0.000 2.209 87 L HA 0.093 4.435 4.340 0.004 0.000 0.207 87 L C 0.135 177.191 176.870 0.311 0.000 1.094 87 L CA 0.732 55.691 54.840 0.199 0.000 0.790 87 L CB 0.018 42.153 42.059 0.126 0.000 0.932 87 L HN 0.645 nan 8.230 nan 0.000 0.447 88 D N -2.176 118.266 120.400 0.069 0.000 2.683 88 D HA 0.387 5.029 4.640 0.004 0.000 0.246 88 D C -1.693 174.346 176.300 -0.435 0.000 1.238 88 D CA -0.230 53.714 54.000 -0.093 0.000 0.759 88 D CB 2.286 43.257 40.800 0.286 0.000 1.349 88 D HN -0.274 nan 8.370 nan 0.000 0.426 89 V N 2.807 122.379 119.914 -0.568 0.000 2.851 89 V HA 0.924 5.046 4.120 0.004 0.000 0.307 89 V C -1.719 174.342 176.094 -0.054 0.000 1.129 89 V CA -0.423 61.625 62.300 -0.421 0.000 0.932 89 V CB 1.244 32.728 31.823 -0.566 0.000 1.024 89 V HN 0.615 nan 8.190 nan 0.000 0.426 90 F N 2.373 122.358 119.950 0.058 0.000 2.741 90 F HA 0.899 5.428 4.527 0.003 0.000 0.313 90 F C -0.912 175.075 175.800 0.312 0.000 1.153 90 F CA -0.484 57.622 58.000 0.176 0.000 0.931 90 F CB 1.641 40.768 39.000 0.211 0.000 1.335 90 F HN 0.603 nan 8.300 nan 0.000 0.460 91 T N 1.397 116.341 114.554 0.651 0.000 2.993 91 T HA 0.485 4.837 4.350 0.004 0.000 0.312 91 T C -2.453 172.438 174.700 0.318 0.000 1.115 91 T CA -1.612 60.830 62.100 0.569 0.000 1.027 91 T CB 1.984 71.213 68.868 0.602 0.000 1.116 91 T HN 0.582 nan 8.240 nan 0.000 0.464 92 P HA 0.180 nan 4.420 nan 0.000 0.233 92 P C 0.543 177.698 177.300 -0.241 0.000 1.167 92 P CA 0.034 62.800 63.100 -0.558 0.000 0.770 92 P CB -0.181 31.309 31.700 -0.350 0.000 0.837 93 A N 1.058 123.920 122.820 0.070 0.000 2.587 93 A HA -0.039 4.283 4.320 0.004 0.000 0.233 93 A C 1.150 178.786 177.584 0.086 0.000 1.049 93 A CA 0.345 52.468 52.037 0.142 0.000 0.754 93 A CB 0.080 19.306 19.000 0.377 0.000 0.977 93 A HN 0.081 nan 8.150 nan 0.000 0.509 94 R N 0.631 121.166 120.500 0.057 0.000 2.282 94 R HA 0.193 4.535 4.340 0.004 0.000 0.195 94 R C 0.414 176.770 176.300 0.093 0.000 0.909 94 R CA 0.911 57.041 56.100 0.049 0.000 1.039 94 R CB 0.144 30.451 30.300 0.012 0.000 1.015 94 R HN 0.841 nan 8.270 nan 0.000 0.513 95 S N -1.565 114.178 115.700 0.071 0.000 2.656 95 S HA 0.229 4.702 4.470 0.004 0.000 0.273 95 S C 0.270 174.709 174.600 -0.269 0.000 1.168 95 S CA -0.929 57.274 58.200 0.006 0.000 0.817 95 S CB 0.853 64.041 63.200 -0.021 0.000 1.146 95 S HN -0.024 nan 8.310 nan 0.000 0.475 96 L N 1.597 122.486 121.223 -0.557 0.000 2.017 96 L HA -0.004 4.338 4.340 0.004 0.000 0.208 96 L C 2.492 179.169 176.870 -0.323 0.000 1.073 96 L CA 2.316 56.647 54.840 -0.847 0.000 0.745 96 L CB -1.217 40.470 42.059 -0.620 0.000 0.894 96 L HN 0.838 nan 8.230 nan 0.000 0.432 97 E N 0.865 120.951 120.200 -0.189 0.000 2.171 97 E HA -0.281 4.071 4.350 0.004 0.000 0.197 97 E C 1.480 178.044 176.600 -0.060 0.000 0.997 97 E CA 1.812 58.151 56.400 -0.101 0.000 0.810 97 E CB -0.755 28.904 29.700 -0.069 0.000 0.738 97 E HN 0.893 nan 8.360 nan 0.000 0.467 98 E N -0.192 119.985 120.200 -0.038 0.000 2.501 98 E HA 0.074 4.426 4.350 0.004 0.000 0.200 98 E C -0.120 176.527 176.600 0.080 0.000 1.016 98 E CA -0.697 55.709 56.400 0.010 0.000 0.921 98 E CB -0.339 29.369 29.700 0.013 0.000 1.034 98 E HN 0.013 nan 8.360 nan 0.000 0.468 99 F N 2.442 122.315 119.950 -0.129 0.000 2.543 99 F HA 0.170 4.700 4.527 0.004 0.000 0.375 99 F C 0.620 176.437 175.800 0.029 0.000 1.075 99 F CA 0.035 58.001 58.000 -0.057 0.000 1.225 99 F CB 0.549 39.408 39.000 -0.235 0.000 1.099 99 F HN -0.084 nan 8.300 nan 0.000 0.561 100 N N 2.526 121.102 118.700 -0.207 0.000 2.121 100 N HA -0.010 4.732 4.740 0.004 0.000 0.254 100 N C -1.026 174.358 175.510 -0.210 0.000 1.140 100 N CA 0.035 52.968 53.050 -0.194 0.000 0.785 100 N CB 0.581 39.030 38.487 -0.064 0.000 1.564 100 N HN 0.526 nan 8.380 nan 0.000 0.536 101 D N 1.107 121.435 120.400 -0.120 0.000 2.252 101 D HA 0.426 5.068 4.640 0.004 0.000 0.245 101 D C -0.518 175.776 176.300 -0.010 0.000 1.009 101 D CA -0.233 53.684 54.000 -0.139 0.000 0.870 101 D CB 3.295 44.056 40.800 -0.064 0.000 1.251 101 D HN -0.277 nan 8.370 nan 0.000 0.460 102 V N 2.331 122.123 119.914 -0.203 0.000 2.577 102 V HA 0.302 4.424 4.120 0.004 0.000 0.303 102 V C -1.289 174.579 176.094 -0.376 0.000 1.042 102 V CA -0.716 61.536 62.300 -0.080 0.000 0.872 102 V CB 1.387 33.175 31.823 -0.058 0.000 0.998 102 V HN 0.403 nan 8.190 nan 0.000 0.423 103 Y N 4.768 124.781 120.300 -0.478 0.000 2.364 103 Y HA 0.707 5.259 4.550 0.003 0.000 0.340 103 Y C -0.143 175.346 175.900 -0.685 0.000 0.975 103 Y CA -0.844 56.822 58.100 -0.723 0.000 1.089 103 Y CB 1.755 39.431 38.460 -1.308 0.000 1.192 103 Y HN 0.411 nan 8.280 nan 0.000 0.454 104 L N 4.219 125.241 121.223 -0.334 0.000 2.322 104 L HA 0.732 5.075 4.340 0.004 0.000 0.281 104 L C -0.881 175.842 176.870 -0.246 0.000 1.014 104 L CA -1.065 53.599 54.840 -0.293 0.000 0.815 104 L CB 1.548 43.460 42.059 -0.245 0.000 1.247 104 L HN 0.305 nan 8.230 nan 0.000 0.421 105 V N 1.852 121.631 119.914 -0.226 0.000 2.459 105 V HA 0.776 4.898 4.120 0.004 0.000 0.295 105 V C 0.257 176.257 176.094 -0.158 0.000 1.029 105 V CA -0.212 61.969 62.300 -0.198 0.000 0.874 105 V CB 1.629 33.349 31.823 -0.172 0.000 0.985 105 V HN 1.020 nan 8.190 nan 0.000 0.438 106 T N -0.241 114.183 114.554 -0.217 0.000 2.627 106 T HA 0.380 4.732 4.350 0.004 0.000 0.294 106 T C 0.917 175.473 174.700 -0.240 0.000 1.230 106 T CA 0.121 62.112 62.100 -0.181 0.000 1.084 106 T CB 0.739 69.513 68.868 -0.156 0.000 1.693 106 T HN 0.914 nan 8.240 nan 0.000 0.465 107 H N 0.882 119.959 119.070 0.011 0.000 1.551 107 H HA -0.085 4.473 4.556 0.004 0.000 0.099 107 H C 0.466 175.801 175.328 0.012 0.000 1.013 107 H CA 1.396 57.450 56.048 0.010 0.000 1.883 107 H CB -1.095 28.671 29.762 0.006 0.000 2.247 107 H HN 1.309 nan 8.280 nan 0.000 0.965 108 L N -1.981 119.486 121.223 0.407 0.000 1.184 108 L HA -0.089 4.254 4.340 0.004 0.000 0.614 108 L C -0.468 176.582 176.870 0.300 0.000 1.010 108 L CA 1.092 56.138 54.840 0.344 0.000 1.294 108 L CB -1.043 41.077 42.059 0.102 0.000 2.163 108 L HN 0.952 nan 8.230 nan 0.000 1.071 109 M N 4.382 124.149 119.600 0.279 0.000 2.220 109 M HA 0.493 4.976 4.480 0.004 0.000 0.343 109 M C 1.402 177.724 176.300 0.037 0.000 1.470 109 M CA 1.124 56.444 55.300 0.033 0.000 1.161 109 M CB 0.719 33.254 32.600 -0.110 0.000 1.737 109 M HN 0.731 nan 8.290 nan 0.000 0.464 110 G N 4.126 112.939 108.800 0.021 0.000 2.705 110 G HA2 0.219 4.182 3.960 0.004 0.000 0.214 110 G HA3 0.219 4.182 3.960 0.004 0.000 0.214 110 G C 0.137 175.038 174.900 0.001 0.000 1.321 110 G CA 0.548 45.658 45.100 0.016 0.000 0.826 110 G HN 0.848 nan 8.290 nan 0.000 0.595 111 A N -0.122 122.689 122.820 -0.016 0.000 2.384 111 A HA 0.652 4.975 4.320 0.004 0.000 0.312 111 A C -0.866 176.691 177.584 -0.046 0.000 1.113 111 A CA -0.161 51.861 52.037 -0.025 0.000 0.779 111 A CB 1.523 20.509 19.000 -0.023 0.000 1.307 111 A HN 0.508 nan 8.150 nan 0.000 0.436 112 D N -0.124 120.247 120.400 -0.048 0.000 2.440 112 D HA 0.363 5.005 4.640 0.004 0.000 0.258 112 D C 0.891 177.151 176.300 -0.066 0.000 1.092 112 D CA -0.735 53.223 54.000 -0.070 0.000 1.016 112 D CB 0.360 41.118 40.800 -0.070 0.000 1.141 112 D HN 0.223 nan 8.370 nan 0.000 0.552 113 L N 0.495 121.667 121.223 -0.084 0.000 2.043 113 L HA -0.188 4.154 4.340 0.004 0.000 0.212 113 L C 1.469 178.311 176.870 -0.047 0.000 1.075 113 L CA 1.905 56.700 54.840 -0.075 0.000 0.752 113 L CB -1.156 40.844 42.059 -0.098 0.000 0.891 113 L HN 0.401 nan 8.230 nan 0.000 0.432 114 N N 0.042 118.718 118.700 -0.040 0.000 2.069 114 N HA -0.209 4.533 4.740 0.004 0.000 0.191 114 N C 1.601 177.107 175.510 -0.008 0.000 1.031 114 N CA 1.620 54.663 53.050 -0.011 0.000 0.852 114 N CB -0.605 37.883 38.487 0.001 0.000 1.018 114 N HN 0.481 nan 8.380 nan 0.000 0.423 115 N N 1.334 120.025 118.700 -0.015 0.000 2.094 115 N HA -0.117 4.625 4.740 0.004 0.000 0.191 115 N C 1.771 177.271 175.510 -0.015 0.000 1.023 115 N CA 0.714 53.758 53.050 -0.011 0.000 0.857 115 N CB -0.245 38.233 38.487 -0.014 0.000 1.013 115 N HN 0.229 nan 8.380 nan 0.000 0.426 116 I N 0.953 121.506 120.570 -0.028 0.000 2.179 116 I HA -0.172 4.000 4.170 0.004 0.000 0.242 116 I C 2.301 178.404 176.117 -0.024 0.000 1.088 116 I CA 0.811 62.089 61.300 -0.037 0.000 1.357 116 I CB -1.294 36.671 38.000 -0.058 0.000 1.051 116 I HN -0.099 nan 8.210 nan 0.000 0.409 117 V N 0.742 120.649 119.914 -0.013 0.000 2.490 117 V HA -0.251 3.871 4.120 0.004 0.000 0.250 117 V C 2.486 178.586 176.094 0.011 0.000 1.061 117 V CA 1.575 63.878 62.300 0.005 0.000 1.064 117 V CB -0.787 31.045 31.823 0.014 0.000 0.670 117 V HN 0.301 nan 8.190 nan 0.000 0.461 118 K N -0.382 120.023 120.400 0.008 0.000 2.103 118 K HA -0.051 4.271 4.320 0.004 0.000 0.204 118 K C 1.842 178.449 176.600 0.011 0.000 1.052 118 K CA 1.481 57.776 56.287 0.013 0.000 0.945 118 K CB -0.329 32.179 32.500 0.013 0.000 0.722 118 K HN 0.556 nan 8.250 nan 0.000 0.443 119 C N 1.184 120.486 119.300 0.004 0.000 2.697 119 C HA 0.185 4.647 4.460 0.004 0.000 0.267 119 C C 0.166 175.161 174.990 0.008 0.000 1.278 119 C CA -0.584 58.437 59.018 0.005 0.000 1.708 119 C CB -1.248 26.492 27.740 0.000 0.000 1.860 119 C HN 0.456 nan 8.230 nan 0.000 0.589 120 Q N -0.376 119.430 119.800 0.010 0.000 2.756 120 Q HA 0.274 4.616 4.340 0.004 0.000 0.295 120 Q C -1.922 174.100 176.000 0.036 0.000 0.903 120 Q CA -0.634 55.182 55.803 0.023 0.000 0.768 120 Q CB 1.184 29.934 28.738 0.020 0.000 1.472 120 Q HN 0.192 nan 8.270 nan 0.000 0.416 121 K N 1.537 121.973 120.400 0.059 0.000 2.234 121 K HA 0.387 4.709 4.320 0.004 0.000 0.277 121 K C -0.834 175.848 176.600 0.136 0.000 1.038 121 K CA -0.536 55.797 56.287 0.076 0.000 0.888 121 K CB 0.578 33.117 32.500 0.065 0.000 1.091 121 K HN 0.450 nan 8.250 nan 0.000 0.467 122 L N 3.058 124.372 121.223 0.152 0.000 2.417 122 L HA 0.197 4.539 4.340 0.004 0.000 0.268 122 L C 0.942 177.963 176.870 0.252 0.000 1.158 122 L CA 0.048 55.070 54.840 0.303 0.000 0.819 122 L CB 1.016 43.198 42.059 0.204 0.000 1.112 122 L HN 0.703 nan 8.230 nan 0.000 0.458 123 T N -2.785 111.915 114.554 0.242 0.000 2.927 123 T HA 0.222 4.574 4.350 0.004 0.000 0.281 123 T C 0.745 175.480 174.700 0.058 0.000 0.998 123 T CA -0.553 61.559 62.100 0.021 0.000 1.019 123 T CB 1.009 69.769 68.868 -0.179 0.000 1.061 123 T HN 0.641 nan 8.240 nan 0.000 0.518 124 D N -0.053 120.381 120.400 0.056 0.000 2.271 124 D HA -0.181 4.461 4.640 0.004 0.000 0.207 124 D C 1.485 177.845 176.300 0.100 0.000 0.983 124 D CA 1.456 55.522 54.000 0.110 0.000 0.878 124 D CB -0.185 40.678 40.800 0.105 0.000 0.920 124 D HN 0.765 nan 8.370 nan 0.000 0.479 125 D N -1.340 119.073 120.400 0.020 0.000 2.123 125 D HA -0.154 4.489 4.640 0.004 0.000 0.200 125 D C 1.749 178.163 176.300 0.189 0.000 0.976 125 D CA 1.355 55.382 54.000 0.045 0.000 0.831 125 D CB -0.242 40.517 40.800 -0.067 0.000 0.974 125 D HN 0.448 nan 8.370 nan 0.000 0.469 126 H N -0.865 118.300 119.070 0.158 0.000 2.319 126 H HA -0.093 4.465 4.556 0.004 0.000 0.299 126 H C 2.248 177.687 175.328 0.185 0.000 1.092 126 H CA 1.339 57.492 56.048 0.175 0.000 1.302 126 H CB 0.111 29.945 29.762 0.121 0.000 1.373 126 H HN 0.025 nan 8.280 nan 0.000 0.497 127 V N 0.926 121.024 119.914 0.305 0.000 2.332 127 V HA -0.298 3.824 4.120 0.004 0.000 0.248 127 V C 2.247 178.533 176.094 0.319 0.000 1.055 127 V CA 1.799 64.258 62.300 0.265 0.000 1.038 127 V CB -0.578 31.400 31.823 0.258 0.000 0.651 127 V HN 0.456 nan 8.190 nan 0.000 0.450 128 Q N -1.049 118.922 119.800 0.286 0.000 2.014 128 Q HA -0.252 4.090 4.340 0.004 0.000 0.207 128 Q C 2.213 178.450 176.000 0.395 0.000 0.993 128 Q CA 2.388 58.342 55.803 0.252 0.000 0.850 128 Q CB -0.352 28.465 28.738 0.131 0.000 0.916 128 Q HN 0.610 nan 8.270 nan 0.000 0.417 129 F N 1.115 121.066 119.950 0.002 0.000 2.095 129 F HA -0.217 4.312 4.527 0.004 0.000 0.298 129 F C 1.808 177.544 175.800 -0.107 0.000 1.104 129 F CA 1.348 59.096 58.000 -0.421 0.000 1.232 129 F CB -0.433 38.305 39.000 -0.438 0.000 0.987 129 F HN 0.015 nan 8.300 nan 0.000 0.475 130 L N -0.402 120.783 121.223 -0.064 0.000 1.994 130 L HA -0.271 4.071 4.340 0.004 0.000 0.208 130 L C 2.504 179.302 176.870 -0.119 0.000 1.071 130 L CA 1.022 55.757 54.840 -0.175 0.000 0.745 130 L CB -0.780 41.253 42.059 -0.044 0.000 0.892 130 L HN 0.103 nan 8.230 nan 0.000 0.431 131 I N -0.989 119.622 120.570 0.069 0.000 2.286 131 I HA -0.310 3.863 4.170 0.004 0.000 0.248 131 I C 2.495 178.567 176.117 -0.076 0.000 1.115 131 I CA 1.481 62.839 61.300 0.097 0.000 1.392 131 I CB -1.221 36.995 38.000 0.360 0.000 1.065 131 I HN 0.279 nan 8.210 nan 0.000 0.418 132 Y N 2.373 122.518 120.300 -0.258 0.000 2.097 132 Y HA -0.300 4.252 4.550 0.004 0.000 0.282 132 Y C 2.717 178.360 175.900 -0.428 0.000 1.152 132 Y CA 1.986 59.695 58.100 -0.652 0.000 1.136 132 Y CB -0.460 37.756 38.460 -0.407 0.000 0.975 132 Y HN 0.237 nan 8.280 nan 0.000 0.498 133 Q N -0.070 119.478 119.800 -0.420 0.000 2.124 133 Q HA -0.171 4.172 4.340 0.004 0.000 0.202 133 Q C 2.343 178.114 176.000 -0.382 0.000 0.977 133 Q CA 2.024 57.555 55.803 -0.452 0.000 0.850 133 Q CB -0.229 28.226 28.738 -0.471 0.000 0.901 133 Q HN 0.583 nan 8.270 nan 0.000 0.429 134 I N 0.531 120.905 120.570 -0.326 0.000 2.163 134 I HA -0.311 3.861 4.170 0.004 0.000 0.243 134 I C 2.126 178.058 176.117 -0.307 0.000 1.085 134 I CA 1.220 62.350 61.300 -0.282 0.000 1.347 134 I CB -0.264 37.605 38.000 -0.219 0.000 1.044 134 I HN 0.193 nan 8.210 nan 0.000 0.408 135 L N 0.079 121.098 121.223 -0.340 0.000 2.093 135 L HA -0.176 4.166 4.340 0.004 0.000 0.208 135 L C 2.750 179.403 176.870 -0.362 0.000 1.085 135 L CA 1.146 55.791 54.840 -0.325 0.000 0.755 135 L CB -0.535 41.322 42.059 -0.337 0.000 0.904 135 L HN 0.194 nan 8.230 nan 0.000 0.435 136 R N 0.267 120.472 120.500 -0.491 0.000 2.081 136 R HA -0.131 4.211 4.340 0.004 0.000 0.235 136 R C 2.262 178.384 176.300 -0.297 0.000 1.131 136 R CA 1.503 57.373 56.100 -0.383 0.000 0.960 136 R CB -0.462 29.546 30.300 -0.487 0.000 0.856 136 R HN 0.364 nan 8.270 nan 0.000 0.436 137 G N 0.715 109.313 108.800 -0.337 0.000 2.408 137 G HA2 -0.204 3.758 3.960 0.004 0.000 0.217 137 G HA3 -0.204 3.758 3.960 0.004 0.000 0.217 137 G C 1.220 175.899 174.900 -0.369 0.000 1.150 137 G CA 0.205 45.020 45.100 -0.474 0.000 0.776 137 G HN 0.196 nan 8.290 nan 0.000 0.542 138 L N 0.756 121.774 121.223 -0.342 0.000 2.093 138 L HA 0.108 4.450 4.340 0.004 0.000 0.208 138 L C 2.661 179.296 176.870 -0.392 0.000 1.085 138 L CA 1.701 56.281 54.840 -0.433 0.000 0.755 138 L CB -0.621 41.174 42.059 -0.440 0.000 0.904 138 L HN 0.233 nan 8.230 nan 0.000 0.435 139 K N -1.484 118.786 120.400 -0.217 0.000 2.020 139 K HA -0.295 4.027 4.320 0.004 0.000 0.212 139 K C 2.343 178.934 176.600 -0.016 0.000 1.050 139 K CA 2.101 58.348 56.287 -0.067 0.000 0.929 139 K CB -0.493 31.994 32.500 -0.023 0.000 0.714 139 K HN 0.303 nan 8.250 nan 0.000 0.443 140 Y N 1.402 121.583 120.300 -0.199 0.000 2.097 140 Y HA -0.245 4.307 4.550 0.004 0.000 0.282 140 Y C 1.919 177.782 175.900 -0.062 0.000 1.152 140 Y CA 1.984 59.998 58.100 -0.143 0.000 1.136 140 Y CB -0.258 37.987 38.460 -0.358 0.000 0.975 140 Y HN 0.048 nan 8.280 nan 0.000 0.498 141 I N -0.203 120.369 120.570 0.004 0.000 2.127 141 I HA -0.418 3.754 4.170 0.004 0.000 0.241 141 I C 2.348 178.512 176.117 0.078 0.000 1.075 141 I CA 2.145 63.468 61.300 0.040 0.000 1.334 141 I CB -0.721 37.333 38.000 0.091 0.000 1.040 141 I HN 0.352 nan 8.210 nan 0.000 0.405 142 H N -0.145 118.936 119.070 0.018 0.000 2.421 142 H HA -0.139 4.419 4.556 0.004 0.000 0.298 142 H C 2.450 177.782 175.328 0.008 0.000 1.087 142 H CA 1.190 57.255 56.048 0.029 0.000 1.330 142 H CB -0.018 29.765 29.762 0.035 0.000 1.388 142 H HN 0.412 nan 8.280 nan 0.000 0.526 143 S N 0.425 116.179 115.700 0.090 0.000 2.507 143 S HA -0.000 4.472 4.470 0.004 0.000 0.235 143 S C 1.798 176.403 174.600 0.008 0.000 0.988 143 S CA 0.570 58.789 58.200 0.033 0.000 0.944 143 S CB 0.155 63.351 63.200 -0.007 0.000 0.762 143 S HN 0.402 nan 8.310 nan 0.000 0.526 144 A N 0.565 123.380 122.820 -0.007 0.000 2.507 144 A HA 0.453 4.775 4.320 0.004 0.000 0.270 144 A C 0.251 177.899 177.584 0.107 0.000 1.318 144 A CA -0.017 52.039 52.037 0.032 0.000 0.924 144 A CB -0.413 18.565 19.000 -0.037 0.000 1.061 144 A HN 0.309 nan 8.150 nan 0.000 0.516 145 D N -0.672 119.789 120.400 0.101 0.000 2.772 145 D HA -0.148 4.494 4.640 0.004 0.000 0.233 145 D C -0.384 176.004 176.300 0.147 0.000 1.143 145 D CA 1.103 55.166 54.000 0.106 0.000 0.700 145 D CB -1.307 39.543 40.800 0.082 0.000 1.076 145 D HN 0.592 nan 8.370 nan 0.000 0.430 146 I N 0.442 121.120 120.570 0.180 0.000 2.433 146 I HA 0.408 4.580 4.170 0.004 0.000 0.292 146 I C 0.418 176.714 176.117 0.300 0.000 1.001 146 I CA -0.899 60.533 61.300 0.220 0.000 1.119 146 I CB 1.731 39.841 38.000 0.183 0.000 1.289 146 I HN -0.147 nan 8.210 nan 0.000 0.438 147 I N 5.086 125.817 120.570 0.268 0.000 2.389 147 I HA 0.187 4.359 4.170 0.004 0.000 0.288 147 I C 1.226 177.507 176.117 0.273 0.000 0.999 147 I CA -0.555 60.916 61.300 0.284 0.000 1.129 147 I CB 1.513 39.645 38.000 0.221 0.000 1.288 147 I HN 0.703 nan 8.210 nan 0.000 0.444 148 H N 6.735 125.885 119.070 0.133 0.000 2.319 148 H HA -0.108 4.450 4.556 0.004 0.000 0.299 148 H C 1.373 176.703 175.328 0.005 0.000 1.092 148 H CA 2.220 58.239 56.048 -0.049 0.000 1.302 148 H CB 0.405 29.981 29.762 -0.310 0.000 1.373 148 H HN 0.664 nan 8.280 nan 0.000 0.497 149 R N -0.894 119.721 120.500 0.192 0.000 3.749 149 R HA -0.195 4.147 4.340 0.004 0.000 0.476 149 R C -0.359 176.009 176.300 0.114 0.000 0.814 149 R CA 1.460 57.620 56.100 0.100 0.000 1.494 149 R CB -1.207 29.137 30.300 0.074 0.000 2.164 149 R HN 0.407 nan 8.270 nan 0.000 0.473 150 D N 0.053 120.619 120.400 0.277 0.000 2.940 150 D HA 0.227 4.869 4.640 0.004 0.000 0.366 150 D C -0.652 175.727 176.300 0.132 0.000 1.446 150 D CA -0.202 53.904 54.000 0.178 0.000 0.780 150 D CB 0.340 41.200 40.800 0.099 0.000 1.206 150 D HN 0.130 nan 8.370 nan 0.000 0.454 151 L N 1.749 122.959 121.223 -0.022 0.000 2.416 151 L HA 0.298 4.640 4.340 0.004 0.000 0.272 151 L C 0.555 177.297 176.870 -0.212 0.000 1.161 151 L CA 0.470 55.147 54.840 -0.271 0.000 0.845 151 L CB 0.476 42.344 42.059 -0.318 0.000 1.119 151 L HN 0.176 nan 8.230 nan 0.000 0.464 152 K N 1.864 122.058 120.400 -0.344 0.000 2.642 152 K HA 0.353 4.675 4.320 0.004 0.000 0.290 152 K C -2.841 173.470 176.600 -0.481 0.000 1.006 152 K CA -1.443 54.467 56.287 -0.628 0.000 0.869 152 K CB 1.065 33.267 32.500 -0.497 0.000 1.499 152 K HN -0.065 nan 8.250 nan 0.000 0.403 153 P HA -0.266 nan 4.420 nan 0.000 0.216 153 P C 1.271 178.459 177.300 -0.186 0.000 1.154 153 P CA 2.248 65.179 63.100 -0.281 0.000 0.865 153 P CB 0.040 31.621 31.700 -0.198 0.000 0.789 154 S N -1.818 113.786 115.700 -0.161 0.000 2.474 154 S HA -0.092 4.380 4.470 0.004 0.000 0.235 154 S C 1.370 175.908 174.600 -0.104 0.000 0.997 154 S CA 0.964 59.104 58.200 -0.101 0.000 0.949 154 S CB -1.301 61.860 63.200 -0.065 0.000 0.766 154 S HN 0.259 nan 8.310 nan 0.000 0.517 155 N N 0.719 119.337 118.700 -0.136 0.000 2.295 155 N HA 0.353 5.095 4.740 0.004 0.000 0.221 155 N C -1.151 174.258 175.510 -0.169 0.000 1.129 155 N CA -0.077 52.901 53.050 -0.121 0.000 0.836 155 N CB 0.266 38.703 38.487 -0.084 0.000 1.040 155 N HN 0.352 nan 8.380 nan 0.000 0.494 156 L N 1.128 122.249 121.223 -0.171 0.000 2.406 156 L HA 0.561 4.903 4.340 0.004 0.000 0.270 156 L C -0.497 176.286 176.870 -0.146 0.000 0.982 156 L CA -0.781 53.953 54.840 -0.177 0.000 0.843 156 L CB 1.719 43.661 42.059 -0.195 0.000 1.225 156 L HN -0.062 nan 8.230 nan 0.000 0.412 157 A N 3.771 126.506 122.820 -0.143 0.000 2.327 157 A HA 0.822 5.144 4.320 0.004 0.000 0.283 157 A C -0.415 177.104 177.584 -0.107 0.000 1.127 157 A CA -0.352 51.612 52.037 -0.121 0.000 0.810 157 A CB 1.107 20.030 19.000 -0.130 0.000 1.066 157 A HN 0.426 nan 8.150 nan 0.000 0.492 158 V N 2.999 122.861 119.914 -0.086 0.000 2.888 158 V HA 0.415 4.537 4.120 0.004 0.000 0.309 158 V C -0.570 175.493 176.094 -0.051 0.000 1.114 158 V CA -0.823 61.429 62.300 -0.079 0.000 0.940 158 V CB 2.104 33.875 31.823 -0.087 0.000 1.021 158 V HN 1.158 nan 8.190 nan 0.000 0.426 159 N N 1.837 120.516 118.700 -0.036 0.000 2.815 159 N HA 0.390 5.132 4.740 0.004 0.000 0.315 159 N C 0.498 176.005 175.510 -0.004 0.000 1.320 159 N CA -0.787 52.252 53.050 -0.017 0.000 0.846 159 N CB 0.742 39.221 38.487 -0.013 0.000 1.344 159 N HN 0.437 nan 8.380 nan 0.000 0.593 160 E N -0.828 119.374 120.200 0.002 0.000 2.209 160 E HA -0.123 4.229 4.350 0.004 0.000 0.196 160 E C -0.090 176.527 176.600 0.029 0.000 0.993 160 E CA 1.347 57.753 56.400 0.010 0.000 0.819 160 E CB -0.176 29.531 29.700 0.012 0.000 0.745 160 E HN 0.525 nan 8.360 nan 0.000 0.477 161 D N -1.022 119.407 120.400 0.048 0.000 2.358 161 D HA 0.079 4.721 4.640 0.004 0.000 0.224 161 D C -0.114 176.292 176.300 0.177 0.000 1.123 161 D CA 0.104 54.156 54.000 0.086 0.000 0.833 161 D CB 0.194 41.040 40.800 0.077 0.000 0.946 161 D HN 0.133 nan 8.370 nan 0.000 0.505 162 C N 1.277 120.658 119.300 0.135 0.000 4.326 162 C HA -0.177 4.285 4.460 0.004 0.000 0.284 162 C C 0.652 175.710 174.990 0.113 0.000 1.419 162 C CA 0.027 59.151 59.018 0.178 0.000 1.920 162 C CB -2.567 25.421 27.740 0.414 0.000 1.306 162 C HN 0.408 nan 8.230 nan 0.000 0.786 163 E N -0.002 120.241 120.200 0.072 0.000 2.338 163 E HA 0.557 4.909 4.350 0.004 0.000 0.272 163 E C -0.046 176.474 176.600 -0.133 0.000 1.029 163 E CA -0.087 56.289 56.400 -0.039 0.000 0.872 163 E CB 1.088 30.802 29.700 0.024 0.000 1.015 163 E HN 0.603 nan 8.360 nan 0.000 0.417 164 L N 2.246 123.337 121.223 -0.220 0.000 2.354 164 L HA 0.546 4.889 4.340 0.004 0.000 0.269 164 L C -1.320 175.458 176.870 -0.154 0.000 1.005 164 L CA -0.661 54.063 54.840 -0.194 0.000 0.819 164 L CB 1.313 43.218 42.059 -0.256 0.000 1.311 164 L HN 0.432 nan 8.230 nan 0.000 0.423 165 K N 4.924 125.248 120.400 -0.127 0.000 2.464 165 K HA 0.526 4.848 4.320 0.004 0.000 0.253 165 K C -1.344 175.186 176.600 -0.117 0.000 0.933 165 K CA -0.646 55.585 56.287 -0.093 0.000 0.801 165 K CB 2.687 35.158 32.500 -0.049 0.000 1.271 165 K HN 0.508 nan 8.250 nan 0.000 0.430 166 I N 4.402 124.906 120.570 -0.110 0.000 2.395 166 I HA 0.167 4.339 4.170 0.004 0.000 0.289 166 I C -0.218 175.874 176.117 -0.042 0.000 1.023 166 I CA -0.593 60.610 61.300 -0.162 0.000 1.350 166 I CB 0.398 38.242 38.000 -0.260 0.000 1.409 166 I HN 0.215 nan 8.210 nan 0.000 0.507 167 L N 3.740 124.937 121.223 -0.043 0.000 2.267 167 L HA 0.458 4.801 4.340 0.004 0.000 0.264 167 L C -0.251 176.715 176.870 0.159 0.000 1.021 167 L CA -0.867 54.006 54.840 0.055 0.000 0.861 167 L CB 0.285 42.288 42.059 -0.093 0.000 1.443 167 L HN 0.519 nan 8.230 nan 0.000 0.475 168 D N 0.516 121.012 120.400 0.159 0.000 2.980 168 D HA -0.222 4.421 4.640 0.004 0.000 0.218 168 D C -0.715 175.597 176.300 0.021 0.000 1.225 168 D CA 0.698 54.771 54.000 0.121 0.000 0.804 168 D CB -1.111 39.730 40.800 0.067 0.000 0.906 168 D HN 0.150 nan 8.370 nan 0.000 0.396 169 F N 0.750 120.512 119.950 -0.313 0.000 2.563 169 F HA 0.308 4.837 4.527 0.004 0.000 0.363 169 F C 1.969 177.526 175.800 -0.405 0.000 1.123 169 F CA -0.007 57.559 58.000 -0.722 0.000 1.307 169 F CB 0.508 39.254 39.000 -0.422 0.000 1.115 169 F HN 0.144 nan 8.300 nan 0.000 0.592 170 G N 3.602 112.252 108.800 -0.251 0.000 2.343 170 G HA2 0.358 4.320 3.960 0.004 0.000 0.254 170 G HA3 0.358 4.320 3.960 0.004 0.000 0.254 170 G C 0.279 175.144 174.900 -0.058 0.000 1.277 170 G CA -0.426 44.618 45.100 -0.093 0.000 0.909 170 G HN 0.771 nan 8.290 nan 0.000 0.502 171 L N 1.955 123.136 121.223 -0.071 0.000 2.858 171 L HA 0.290 4.633 4.340 0.004 0.000 0.251 171 L C 1.659 178.451 176.870 -0.131 0.000 1.149 171 L CA -0.270 54.526 54.840 -0.073 0.000 0.955 171 L CB 0.334 42.352 42.059 -0.069 0.000 1.289 171 L HN 0.569 nan 8.230 nan 0.000 0.542 172 A N 1.982 124.682 122.820 -0.199 0.000 2.491 172 A HA 0.158 4.480 4.320 0.004 0.000 0.261 172 A C 1.097 178.395 177.584 -0.477 0.000 1.101 172 A CA -0.168 51.692 52.037 -0.295 0.000 0.772 172 A CB -0.062 18.768 19.000 -0.282 0.000 1.043 172 A HN 0.399 nan 8.150 nan 0.000 0.501 173 R N 4.646 124.997 120.500 -0.248 0.000 4.263 173 R HA 0.103 4.445 4.340 0.004 0.000 0.248 173 R C -0.377 175.937 176.300 0.024 0.000 1.796 173 R CA -0.088 55.962 56.100 -0.084 0.000 1.518 173 R CB -1.158 29.131 30.300 -0.019 0.000 1.342 173 R HN 0.911 nan 8.270 nan 0.000 0.706 183 V N 2.188 121.690 119.914 -0.687 0.000 2.540 183 V HA 0.357 4.479 4.120 0.004 0.000 0.254 183 V C -0.290 174.828 176.094 -1.628 0.000 1.822 183 V CA 0.087 61.876 62.300 -0.852 0.000 0.780 183 V CB 0.578 32.152 31.823 -0.415 0.000 1.333 183 V HN 1.294 nan 8.190 nan 0.000 0.471 184 A N 4.551 126.672 122.820 -1.165 0.000 1.845 184 A HA -0.067 4.256 4.320 0.004 0.000 0.215 184 A C 1.887 179.332 177.584 -0.231 0.000 1.195 184 A CA 2.908 54.492 52.037 -0.754 0.000 0.616 184 A CB -0.835 17.983 19.000 -0.304 0.000 0.832 184 A HN 1.349 nan 8.150 nan 0.000 0.443 185 T N -0.770 113.693 114.554 -0.151 0.000 2.665 185 T HA -0.184 4.168 4.350 0.004 0.000 0.268 185 T C 2.081 176.799 174.700 0.031 0.000 1.035 185 T CA 1.660 63.765 62.100 0.008 0.000 1.151 185 T CB -0.262 68.589 68.868 -0.029 0.000 0.862 185 T HN 0.462 nan 8.240 nan 0.000 0.438 186 R N -0.590 119.839 120.500 -0.117 0.000 2.127 186 R HA -0.107 4.235 4.340 0.004 0.000 0.238 186 R C 2.123 178.464 176.300 0.068 0.000 1.134 186 R CA 1.236 57.278 56.100 -0.097 0.000 0.975 186 R CB -0.158 29.999 30.300 -0.238 0.000 0.865 186 R HN 0.446 nan 8.270 nan 0.000 0.447 187 W N -0.539 120.686 121.300 -0.124 0.000 2.421 187 W HA -0.148 4.514 4.660 0.004 0.000 0.270 187 W C 0.922 177.243 176.519 -0.330 0.000 1.233 187 W CA 0.730 57.918 57.345 -0.262 0.000 1.226 187 W CB -0.565 28.620 29.460 -0.459 0.000 1.121 187 W HN 0.193 nan 8.180 nan 0.000 0.579 188 Y N -0.954 119.521 120.300 0.293 0.000 2.507 188 Y HA 0.277 4.830 4.550 0.004 0.000 0.254 188 Y C 1.143 177.218 175.900 0.291 0.000 1.171 188 Y CA -0.517 57.743 58.100 0.267 0.000 1.238 188 Y CB -0.263 38.287 38.460 0.150 0.000 1.148 188 Y HN -0.394 nan 8.280 nan 0.000 0.525 189 R N 1.151 121.817 120.500 0.277 0.000 2.410 189 R HA 0.581 4.923 4.340 0.004 0.000 0.288 189 R C 0.179 176.414 176.300 -0.108 0.000 1.051 189 R CA -0.421 55.735 56.100 0.094 0.000 1.021 189 R CB 0.909 31.180 30.300 -0.049 0.000 1.032 189 R HN 0.178 nan 8.270 nan 0.000 0.481 190 A N 4.682 127.287 122.820 -0.358 0.000 2.462 190 A HA 0.176 4.499 4.320 0.004 0.000 0.243 190 A C -1.375 175.726 177.584 -0.804 0.000 1.076 190 A CA -1.236 50.195 52.037 -1.010 0.000 0.773 190 A CB 0.106 18.738 19.000 -0.612 0.000 1.010 190 A HN 0.559 nan 8.150 nan 0.000 0.493 191 P HA -0.242 nan 4.420 nan 0.000 0.216 191 P C 1.063 177.755 177.300 -1.014 0.000 1.150 191 P CA 1.691 64.261 63.100 -0.884 0.000 0.837 191 P CB 0.031 31.238 31.700 -0.822 0.000 0.786 192 E N 0.755 120.568 120.200 -0.646 0.000 2.204 192 E HA -0.147 4.205 4.350 0.004 0.000 0.195 192 E C 2.044 178.484 176.600 -0.266 0.000 0.990 192 E CA 1.108 57.326 56.400 -0.303 0.000 0.821 192 E CB -1.053 28.721 29.700 0.123 0.000 0.750 192 E HN 0.343 nan 8.360 nan 0.000 0.477 193 I N 0.426 120.782 120.570 -0.357 0.000 2.296 193 I HA -0.107 4.066 4.170 0.004 0.000 0.242 193 I C 3.016 178.989 176.117 -0.240 0.000 1.087 193 I CA 0.848 61.964 61.300 -0.308 0.000 1.393 193 I CB -0.455 37.246 38.000 -0.498 0.000 1.093 193 I HN -0.008 nan 8.210 nan 0.000 0.421 194 M N 0.940 120.352 119.600 -0.313 0.000 2.108 194 M HA -0.222 4.261 4.480 0.004 0.000 0.257 194 M C 1.385 177.581 176.300 -0.173 0.000 1.071 194 M CA 2.032 57.198 55.300 -0.224 0.000 1.093 194 M CB 0.127 32.550 32.600 -0.296 0.000 1.345 194 M HN 0.184 nan 8.290 nan 0.000 0.403 195 L N 0.323 121.292 121.223 -0.423 0.000 2.700 195 L HA 0.219 4.561 4.340 0.004 0.000 0.234 195 L C 0.556 177.288 176.870 -0.230 0.000 1.156 195 L CA 0.464 55.066 54.840 -0.396 0.000 0.946 195 L CB -1.241 40.372 42.059 -0.743 0.000 1.216 195 L HN 0.454 nan 8.230 nan 0.000 0.493 196 N N -0.590 118.022 118.700 -0.146 0.000 2.714 196 N HA -0.263 4.479 4.740 0.004 0.000 0.253 196 N C 0.508 176.131 175.510 0.189 0.000 1.024 196 N CA 0.083 53.150 53.050 0.028 0.000 0.726 196 N CB -0.288 38.209 38.487 0.017 0.000 0.908 196 N HN 0.324 nan 8.380 nan 0.000 0.542 197 W N 0.047 121.373 121.300 0.044 0.000 2.453 197 W HA 0.159 4.821 4.660 0.004 0.000 0.289 197 W C 1.509 178.056 176.519 0.047 0.000 1.215 197 W CA 0.986 58.352 57.345 0.036 0.000 1.297 197 W CB -0.234 29.238 29.460 0.019 0.000 1.113 197 W HN 0.402 nan 8.180 nan 0.000 0.551 198 M N -2.949 116.842 119.600 0.318 0.000 3.419 198 M HA 0.315 4.797 4.480 0.004 0.000 0.287 198 M C -1.315 175.089 176.300 0.175 0.000 1.333 198 M CA -0.965 54.466 55.300 0.217 0.000 0.843 198 M CB 1.884 34.604 32.600 0.200 0.000 1.686 198 M HN -0.319 nan 8.290 nan 0.000 0.491 199 H N 2.035 121.095 119.070 -0.017 0.000 3.089 199 H HA 0.385 4.944 4.556 0.004 0.000 0.262 199 H C -1.318 173.971 175.328 -0.066 0.000 1.160 199 H CA 0.541 56.498 56.048 -0.153 0.000 1.482 199 H CB -0.326 29.371 29.762 -0.109 0.000 1.511 199 H HN 0.454 nan 8.280 nan 0.000 0.483 200 Y N 1.901 122.218 120.300 0.029 0.000 2.300 200 Y HA 0.266 4.818 4.550 0.004 0.000 0.328 200 Y C 0.377 176.288 175.900 0.018 0.000 1.270 200 Y CA -1.459 56.657 58.100 0.028 0.000 1.352 200 Y CB 0.377 38.836 38.460 -0.001 0.000 1.286 200 Y HN 0.629 nan 8.280 nan 0.000 0.536 201 N N -0.337 118.521 118.700 0.263 0.000 2.741 201 N HA 0.239 4.981 4.740 0.004 0.000 0.310 201 N C 0.195 175.761 175.510 0.093 0.000 1.295 201 N CA -0.916 52.221 53.050 0.145 0.000 0.893 201 N CB 0.786 39.321 38.487 0.079 0.000 1.247 201 N HN 0.710 nan 8.380 nan 0.000 0.596 202 Q N -1.230 118.542 119.800 -0.047 0.000 2.308 202 Q HA -0.168 4.174 4.340 0.004 0.000 0.209 202 Q C 1.092 176.980 176.000 -0.188 0.000 0.985 202 Q CA 1.952 57.584 55.803 -0.286 0.000 0.881 202 Q CB -0.627 27.694 28.738 -0.695 0.000 0.917 202 Q HN 0.883 nan 8.270 nan 0.000 0.443 203 T N -2.113 112.425 114.554 -0.027 0.000 3.163 203 T HA -0.011 4.341 4.350 0.004 0.000 0.260 203 T C 1.814 176.603 174.700 0.148 0.000 1.156 203 T CA 0.708 62.859 62.100 0.086 0.000 1.072 203 T CB -0.424 68.510 68.868 0.110 0.000 0.937 203 T HN 0.257 nan 8.240 nan 0.000 0.528 204 V N -0.152 119.820 119.914 0.097 0.000 2.407 204 V HA -0.112 4.010 4.120 0.004 0.000 0.248 204 V C 2.138 178.330 176.094 0.164 0.000 1.055 204 V CA 1.734 64.077 62.300 0.072 0.000 1.049 204 V CB -0.730 31.030 31.823 -0.106 0.000 0.662 204 V HN 0.265 nan 8.190 nan 0.000 0.455 205 D N 0.710 121.215 120.400 0.176 0.000 2.144 205 D HA -0.066 4.576 4.640 0.004 0.000 0.200 205 D C 2.228 178.633 176.300 0.176 0.000 0.978 205 D CA 1.386 55.494 54.000 0.179 0.000 0.833 205 D CB -0.092 40.857 40.800 0.249 0.000 0.961 205 D HN 0.406 nan 8.370 nan 0.000 0.470 206 I N 0.477 121.178 120.570 0.217 0.000 2.361 206 I HA -0.215 3.957 4.170 0.004 0.000 0.251 206 I C 2.333 178.565 176.117 0.192 0.000 1.133 206 I CA 0.677 62.084 61.300 0.179 0.000 1.413 206 I CB -0.916 37.194 38.000 0.184 0.000 1.073 206 I HN 0.279 nan 8.210 nan 0.000 0.424 207 W N 1.983 123.332 121.300 0.082 0.000 2.358 207 W HA -0.198 4.464 4.660 0.004 0.000 0.303 207 W C 2.500 179.090 176.519 0.118 0.000 1.208 207 W CA 1.619 59.025 57.345 0.101 0.000 1.274 207 W CB -0.240 29.268 29.460 0.081 0.000 1.138 207 W HN 0.087 nan 8.180 nan 0.000 0.515 208 S N 0.829 116.726 115.700 0.329 0.000 2.368 208 S HA -0.194 4.278 4.470 0.004 0.000 0.225 208 S C 1.867 176.530 174.600 0.105 0.000 1.030 208 S CA 1.775 60.124 58.200 0.248 0.000 0.999 208 S CB -0.779 62.522 63.200 0.168 0.000 0.844 208 S HN 0.116 nan 8.310 nan 0.000 0.459 209 V N 1.793 121.731 119.914 0.039 0.000 2.332 209 V HA -0.174 3.948 4.120 0.004 0.000 0.248 209 V C 2.627 178.702 176.094 -0.033 0.000 1.055 209 V CA 1.922 64.215 62.300 -0.011 0.000 1.038 209 V CB -1.611 30.205 31.823 -0.011 0.000 0.651 209 V HN 0.587 nan 8.190 nan 0.000 0.450 210 G N -0.947 107.804 108.800 -0.081 0.000 2.446 210 G HA2 -0.284 3.678 3.960 0.004 0.000 0.217 210 G HA3 -0.284 3.678 3.960 0.004 0.000 0.217 210 G C 1.735 176.526 174.900 -0.181 0.000 1.168 210 G CA 1.397 46.392 45.100 -0.175 0.000 0.771 210 G HN 0.545 nan 8.290 nan 0.000 0.551 211 C N 0.327 119.538 119.300 -0.148 0.000 2.425 211 C HA 0.056 4.518 4.460 0.004 0.000 0.277 211 C C 2.836 177.874 174.990 0.081 0.000 1.280 211 C CA 0.384 59.358 59.018 -0.073 0.000 1.744 211 C CB -0.995 26.789 27.740 0.073 0.000 1.989 211 C HN 0.462 nan 8.230 nan 0.000 0.491 212 I N 0.239 120.894 120.570 0.142 0.000 2.163 212 I HA -0.266 3.906 4.170 0.004 0.000 0.240 212 I C 2.694 178.826 176.117 0.025 0.000 1.081 212 I CA 1.693 63.056 61.300 0.104 0.000 1.353 212 I CB -0.491 37.499 38.000 -0.017 0.000 1.054 212 I HN 0.351 nan 8.210 nan 0.000 0.407 213 M N 0.753 120.340 119.600 -0.022 0.000 2.080 213 M HA -0.233 4.249 4.480 0.004 0.000 0.260 213 M C 2.455 178.700 176.300 -0.091 0.000 1.068 213 M CA 2.228 57.499 55.300 -0.048 0.000 1.109 213 M CB -0.149 32.403 32.600 -0.079 0.000 1.342 213 M HN 0.284 nan 8.290 nan 0.000 0.405 214 A N 0.092 122.828 122.820 -0.140 0.000 1.873 214 A HA -0.287 4.035 4.320 0.004 0.000 0.218 214 A C 1.948 179.527 177.584 -0.008 0.000 1.193 214 A CA 2.267 54.229 52.037 -0.124 0.000 0.629 214 A CB -1.101 17.836 19.000 -0.105 0.000 0.826 214 A HN 0.721 nan 8.150 nan 0.000 0.447 215 E N -0.314 119.876 120.200 -0.017 0.000 2.085 215 E HA -0.173 4.179 4.350 0.004 0.000 0.194 215 E C 1.941 178.555 176.600 0.024 0.000 0.994 215 E CA 1.160 57.564 56.400 0.006 0.000 0.801 215 E CB -0.213 29.521 29.700 0.056 0.000 0.743 215 E HN 0.648 nan 8.360 nan 0.000 0.453 216 L N 0.396 121.634 121.223 0.026 0.000 2.093 216 L HA -0.175 4.167 4.340 0.004 0.000 0.208 216 L C 2.461 179.357 176.870 0.043 0.000 1.085 216 L CA 0.707 55.569 54.840 0.037 0.000 0.755 216 L CB -0.253 41.833 42.059 0.044 0.000 0.904 216 L HN 0.256 nan 8.230 nan 0.000 0.435 217 L N -0.803 120.437 121.223 0.028 0.000 2.095 217 L HA -0.114 4.229 4.340 0.004 0.000 0.204 217 L C 2.630 179.534 176.870 0.056 0.000 1.080 217 L CA 1.732 56.595 54.840 0.038 0.000 0.759 217 L CB -0.613 41.443 42.059 -0.006 0.000 0.914 217 L HN 0.405 nan 8.230 nan 0.000 0.439 218 T N -4.584 110.007 114.554 0.062 0.000 3.037 218 T HA 0.221 4.573 4.350 0.004 0.000 0.252 218 T C 1.466 176.171 174.700 0.008 0.000 1.073 218 T CA 0.533 62.656 62.100 0.039 0.000 1.091 218 T CB 0.689 69.574 68.868 0.029 0.000 0.935 218 T HN 0.403 nan 8.240 nan 0.000 0.488 219 G N 1.701 110.507 108.800 0.010 0.000 2.143 219 G HA2 -0.223 3.740 3.960 0.004 0.000 0.249 219 G HA3 -0.223 3.740 3.960 0.004 0.000 0.249 219 G C -0.023 174.867 174.900 -0.017 0.000 0.981 219 G CA -0.051 45.052 45.100 0.005 0.000 0.665 219 G HN 0.756 nan 8.290 nan 0.000 0.528 220 R N -0.006 120.468 120.500 -0.044 0.000 2.628 220 R HA 0.569 4.912 4.340 0.004 0.000 0.288 220 R C -0.148 176.070 176.300 -0.137 0.000 0.980 220 R CA -0.625 55.420 56.100 -0.092 0.000 0.891 220 R CB 1.337 31.562 30.300 -0.126 0.000 1.188 220 R HN 0.110 nan 8.270 nan 0.000 0.450 221 T N 2.788 117.230 114.554 -0.186 0.000 2.940 221 T HA -0.019 4.333 4.350 0.004 0.000 0.309 221 T C 1.155 175.611 174.700 -0.407 0.000 1.056 221 T CA -0.132 61.794 62.100 -0.290 0.000 1.137 221 T CB 0.605 69.197 68.868 -0.460 0.000 0.976 221 T HN 0.342 nan 8.240 nan 0.000 0.547 222 L N 2.187 123.112 121.223 -0.498 0.000 2.049 222 L HA 0.288 4.631 4.340 0.004 0.000 0.203 222 L C 0.266 176.620 176.870 -0.859 0.000 1.074 222 L CA 1.688 56.081 54.840 -0.744 0.000 0.749 222 L CB -0.095 41.378 42.059 -0.976 0.000 0.907 222 L HN 0.619 nan 8.230 nan 0.000 0.439 223 F N 1.208 120.946 119.950 -0.353 0.000 2.531 223 F HA 0.407 4.936 4.527 0.004 0.000 0.333 223 F C -2.074 173.335 175.800 -0.652 0.000 1.292 223 F CA -2.591 55.208 58.000 -0.335 0.000 1.184 223 F CB 0.144 39.069 39.000 -0.125 0.000 1.426 223 F HN 0.038 nan 8.300 nan 0.000 0.559 224 P HA 0.150 nan 4.420 nan 0.000 0.220 224 P C 0.599 177.486 177.300 -0.689 0.000 1.806 224 P CA 0.215 62.257 63.100 -1.763 0.000 0.976 224 P CB 0.354 31.088 31.700 -1.610 0.000 1.952 225 G N 1.102 109.766 108.800 -0.226 0.000 2.491 225 G HA2 0.184 4.147 3.960 0.004 0.000 0.242 225 G HA3 0.184 4.147 3.960 0.004 0.000 0.242 225 G C 1.213 176.282 174.900 0.282 0.000 1.266 225 G CA -0.135 45.012 45.100 0.080 0.000 0.844 225 G HN 0.294 nan 8.290 nan 0.000 0.571 226 T N -1.620 113.112 114.554 0.297 0.000 3.023 226 T HA 0.112 4.465 4.350 0.004 0.000 0.266 226 T C 0.503 175.366 174.700 0.273 0.000 1.093 226 T CA 1.108 63.461 62.100 0.421 0.000 1.129 226 T CB -0.260 68.810 68.868 0.337 0.000 0.899 226 T HN 0.760 nan 8.240 nan 0.000 0.491 227 D N -1.805 118.713 120.400 0.196 0.000 2.692 227 D HA 0.201 4.844 4.640 0.004 0.000 0.303 227 D C 0.541 176.923 176.300 0.136 0.000 1.278 227 D CA -0.942 53.167 54.000 0.183 0.000 0.852 227 D CB 0.148 41.065 40.800 0.194 0.000 1.375 227 D HN 0.010 nan 8.370 nan 0.000 0.453 228 H N -0.541 118.543 119.070 0.023 0.000 2.390 228 H HA -0.084 4.474 4.556 0.004 0.000 0.298 228 H C 1.387 176.713 175.328 -0.003 0.000 1.106 228 H CA 1.241 57.281 56.048 -0.014 0.000 1.297 228 H CB 0.125 29.855 29.762 -0.053 0.000 1.375 228 H HN 0.303 nan 8.280 nan 0.000 0.509 229 I N 0.881 121.541 120.570 0.149 0.000 2.233 229 I HA -0.175 3.997 4.170 0.004 0.000 0.243 229 I C 2.295 178.481 176.117 0.114 0.000 1.093 229 I CA 1.093 62.466 61.300 0.122 0.000 1.380 229 I CB -1.059 36.995 38.000 0.091 0.000 1.067 229 I HN 0.179 nan 8.210 nan 0.000 0.413 230 D N 0.592 121.055 120.400 0.105 0.000 2.149 230 D HA -0.266 4.377 4.640 0.004 0.000 0.198 230 D C 2.255 178.596 176.300 0.068 0.000 0.990 230 D CA 1.383 55.438 54.000 0.092 0.000 0.839 230 D CB 0.077 40.941 40.800 0.107 0.000 0.948 230 D HN 0.332 nan 8.370 nan 0.000 0.460 231 Q N -0.770 119.064 119.800 0.056 0.000 2.083 231 Q HA -0.111 4.232 4.340 0.004 0.000 0.198 231 Q C 2.205 178.177 176.000 -0.047 0.000 0.969 231 Q CA 0.822 56.633 55.803 0.013 0.000 0.838 231 Q CB -0.169 28.572 28.738 0.005 0.000 0.900 231 Q HN 0.372 nan 8.270 nan 0.000 0.436 232 L N 1.193 122.403 121.223 -0.022 0.000 2.042 232 L HA -0.208 4.134 4.340 0.004 0.000 0.210 232 L C 1.918 178.792 176.870 0.006 0.000 1.076 232 L CA 1.893 56.719 54.840 -0.023 0.000 0.749 232 L CB -0.231 41.880 42.059 0.087 0.000 0.893 232 L HN 0.064 nan 8.230 nan 0.000 0.432 233 K N -0.794 119.636 120.400 0.049 0.000 2.097 233 K HA -0.130 4.192 4.320 0.004 0.000 0.206 233 K C 2.083 178.704 176.600 0.035 0.000 1.049 233 K CA 1.570 57.889 56.287 0.053 0.000 0.933 233 K CB -0.269 32.273 32.500 0.069 0.000 0.717 233 K HN 0.362 nan 8.250 nan 0.000 0.442 234 L N 0.655 121.896 121.223 0.031 0.000 2.056 234 L HA -0.159 4.183 4.340 0.004 0.000 0.207 234 L C 2.304 179.213 176.870 0.065 0.000 1.078 234 L CA 1.016 55.907 54.840 0.085 0.000 0.749 234 L CB -0.302 41.846 42.059 0.149 0.000 0.901 234 L HN 0.161 nan 8.230 nan 0.000 0.433 235 I N -0.270 120.164 120.570 -0.226 0.000 2.142 235 I HA -0.319 3.853 4.170 0.004 0.000 0.240 235 I C 2.352 178.431 176.117 -0.064 0.000 1.078 235 I CA 1.375 62.368 61.300 -0.511 0.000 1.343 235 I CB -0.241 37.390 38.000 -0.615 0.000 1.046 235 I HN 0.199 nan 8.210 nan 0.000 0.405 236 L N 0.153 121.372 121.223 -0.007 0.000 2.261 236 L HA -0.207 4.135 4.340 0.004 0.000 0.216 236 L C 2.664 179.579 176.870 0.076 0.000 1.114 236 L CA 1.067 55.944 54.840 0.061 0.000 0.777 236 L CB -0.638 41.456 42.059 0.058 0.000 0.910 236 L HN 0.268 nan 8.230 nan 0.000 0.440 237 R N 0.115 120.657 120.500 0.070 0.000 2.092 237 R HA -0.170 4.173 4.340 0.004 0.000 0.231 237 R C 2.253 178.606 176.300 0.090 0.000 1.119 237 R CA 1.216 57.357 56.100 0.069 0.000 0.970 237 R CB -0.026 30.308 30.300 0.057 0.000 0.864 237 R HN 0.202 nan 8.270 nan 0.000 0.440 238 L N 0.103 121.406 121.223 0.134 0.000 2.102 238 L HA -0.044 4.299 4.340 0.004 0.000 0.202 238 L C 1.863 178.877 176.870 0.240 0.000 1.076 238 L CA 1.308 56.230 54.840 0.136 0.000 0.761 238 L CB 0.060 42.217 42.059 0.162 0.000 0.921 238 L HN 0.096 nan 8.230 nan 0.000 0.444 239 V N -2.016 118.064 119.914 0.277 0.000 3.649 239 V HA 0.549 4.671 4.120 0.004 0.000 0.275 239 V C 0.946 177.166 176.094 0.211 0.000 1.281 239 V CA 0.116 62.608 62.300 0.320 0.000 1.143 239 V CB -1.357 30.695 31.823 0.381 0.000 0.892 239 V HN 0.629 nan 8.190 nan 0.000 0.441 240 G N 1.054 109.947 108.800 0.155 0.000 2.795 240 G HA2 -0.091 3.871 3.960 0.004 0.000 0.664 240 G HA3 -0.091 3.871 3.960 0.004 0.000 0.664 240 G C -0.229 174.722 174.900 0.084 0.000 1.381 240 G CA -0.285 44.878 45.100 0.104 0.000 0.853 240 G HN 1.320 nan 8.290 nan 0.000 0.545 241 T N 0.022 114.605 114.554 0.048 0.000 2.909 241 T HA 0.625 4.977 4.350 0.004 0.000 0.289 241 T C -2.175 172.529 174.700 0.007 0.000 1.005 241 T CA -1.001 61.112 62.100 0.022 0.000 1.084 241 T CB 1.427 70.289 68.868 -0.010 0.000 0.975 241 T HN 0.581 nan 8.240 nan 0.000 0.509 242 P HA 0.251 nan 4.420 nan 0.000 0.261 242 P C 0.495 177.764 177.300 -0.052 0.000 1.173 242 P CA 0.170 63.237 63.100 -0.054 0.000 0.760 242 P CB 0.073 31.683 31.700 -0.150 0.000 0.783 243 G N 1.591 110.371 108.800 -0.034 0.000 2.522 243 G HA2 0.414 4.377 3.960 0.004 0.000 0.304 243 G HA3 0.414 4.377 3.960 0.004 0.000 0.304 243 G C 1.056 175.928 174.900 -0.046 0.000 1.210 243 G CA -0.131 44.951 45.100 -0.030 0.000 0.960 243 G HN 0.477 nan 8.290 nan 0.000 0.497 244 A N -0.678 122.119 122.820 -0.038 0.000 1.940 244 A HA -0.100 4.222 4.320 0.004 0.000 0.219 244 A C 2.024 179.584 177.584 -0.040 0.000 1.176 244 A CA 2.222 54.234 52.037 -0.043 0.000 0.631 244 A CB -0.600 18.381 19.000 -0.032 0.000 0.814 244 A HN 0.798 nan 8.150 nan 0.000 0.446 245 E N -0.705 119.478 120.200 -0.027 0.000 2.038 245 E HA -0.229 4.123 4.350 0.004 0.000 0.195 245 E C 1.902 178.485 176.600 -0.029 0.000 1.000 245 E CA 1.530 57.918 56.400 -0.020 0.000 0.803 245 E CB -0.222 29.474 29.700 -0.006 0.000 0.750 245 E HN 0.460 nan 8.360 nan 0.000 0.448 246 L N 0.826 122.028 121.223 -0.036 0.000 2.056 246 L HA -0.126 4.216 4.340 0.004 0.000 0.207 246 L C 2.184 178.992 176.870 -0.103 0.000 1.078 246 L CA 1.440 56.249 54.840 -0.053 0.000 0.749 246 L CB -0.458 41.570 42.059 -0.052 0.000 0.901 246 L HN 0.241 nan 8.230 nan 0.000 0.433 247 L N -0.571 120.579 121.223 -0.123 0.000 2.043 247 L HA -0.290 4.052 4.340 0.004 0.000 0.212 247 L C 2.435 179.235 176.870 -0.117 0.000 1.075 247 L CA 1.681 56.429 54.840 -0.154 0.000 0.752 247 L CB -0.545 41.436 42.059 -0.130 0.000 0.891 247 L HN 0.221 nan 8.230 nan 0.000 0.432 248 K N -0.232 120.122 120.400 -0.077 0.000 2.362 248 K HA -0.120 4.202 4.320 0.004 0.000 0.200 248 K C 1.909 178.479 176.600 -0.049 0.000 1.046 248 K CA 0.860 57.113 56.287 -0.057 0.000 0.952 248 K CB 0.044 32.521 32.500 -0.039 0.000 0.753 248 K HN 0.250 nan 8.250 nan 0.000 0.466 249 K N 0.281 120.650 120.400 -0.051 0.000 2.314 249 K HA 0.117 4.439 4.320 0.004 0.000 0.198 249 K C 0.194 176.776 176.600 -0.029 0.000 1.045 249 K CA 0.211 56.483 56.287 -0.027 0.000 0.988 249 K CB 0.292 32.789 32.500 -0.005 0.000 0.783 249 K HN 0.065 nan 8.250 nan 0.000 0.484 250 I N 2.081 122.597 120.570 -0.089 0.000 2.494 250 I HA -0.086 4.086 4.170 0.004 0.000 0.289 250 I C 1.034 177.115 176.117 -0.059 0.000 1.106 250 I CA -0.063 61.168 61.300 -0.116 0.000 1.369 250 I CB 1.291 39.087 38.000 -0.341 0.000 1.410 250 I HN 0.117 nan 8.210 nan 0.000 0.523 251 S N 3.359 119.062 115.700 0.007 0.000 2.356 251 S HA -0.138 4.334 4.470 0.004 0.000 0.223 251 S C 1.127 175.733 174.600 0.010 0.000 1.032 251 S CA 0.774 58.981 58.200 0.013 0.000 1.005 251 S CB -0.060 63.164 63.200 0.040 0.000 0.867 251 S HN 0.768 nan 8.310 nan 0.000 0.449 252 S N 1.389 117.110 115.700 0.034 0.000 2.516 252 S HA 0.057 4.529 4.470 0.004 0.000 0.282 252 S C 0.955 175.559 174.600 0.007 0.000 1.286 252 S CA -0.396 57.825 58.200 0.037 0.000 1.066 252 S CB 0.768 64.020 63.200 0.086 0.000 0.884 252 S HN 0.479 nan 8.310 nan 0.000 0.491 253 E N 3.619 123.822 120.200 0.006 0.000 2.150 253 E HA -0.105 4.247 4.350 0.004 0.000 0.193 253 E C 1.828 178.434 176.600 0.010 0.000 0.985 253 E CA 1.170 57.569 56.400 -0.003 0.000 0.814 253 E CB -0.191 29.508 29.700 -0.001 0.000 0.752 253 E HN 0.729 nan 8.360 nan 0.000 0.466 254 S N -0.435 115.282 115.700 0.029 0.000 2.377 254 S HA -0.045 4.428 4.470 0.004 0.000 0.223 254 S C 2.025 176.676 174.600 0.085 0.000 1.030 254 S CA 0.978 59.208 58.200 0.050 0.000 0.970 254 S CB -0.213 63.013 63.200 0.044 0.000 0.830 254 S HN 0.423 nan 8.310 nan 0.000 0.473 255 A N 2.164 125.037 122.820 0.088 0.000 1.892 255 A HA -0.160 4.163 4.320 0.004 0.000 0.218 255 A C 2.245 179.827 177.584 -0.003 0.000 1.188 255 A CA 1.679 53.788 52.037 0.119 0.000 0.631 255 A CB -0.679 18.394 19.000 0.120 0.000 0.822 255 A HN 0.632 nan 8.150 nan 0.000 0.447 256 R N -0.893 119.560 120.500 -0.078 0.000 2.075 256 R HA -0.115 4.227 4.340 0.004 0.000 0.232 256 R C 2.094 178.358 176.300 -0.059 0.000 1.126 256 R CA 1.531 57.556 56.100 -0.125 0.000 0.963 256 R CB -0.491 29.742 30.300 -0.111 0.000 0.858 256 R HN 0.636 nan 8.270 nan 0.000 0.435 257 N N 0.029 118.729 118.700 -0.001 0.000 2.104 257 N HA -0.223 4.519 4.740 0.004 0.000 0.190 257 N C 1.588 177.131 175.510 0.055 0.000 1.024 257 N CA 1.234 54.297 53.050 0.021 0.000 0.853 257 N CB -0.193 38.319 38.487 0.042 0.000 1.008 257 N HN 0.194 nan 8.380 nan 0.000 0.424 258 Y N 1.276 121.569 120.300 -0.011 0.000 2.145 258 Y HA -0.075 4.478 4.550 0.004 0.000 0.286 258 Y C 1.771 177.672 175.900 0.002 0.000 1.145 258 Y CA 1.276 59.384 58.100 0.012 0.000 1.148 258 Y CB -0.445 38.045 38.460 0.050 0.000 0.981 258 Y HN 0.070 nan 8.280 nan 0.000 0.507 259 I N 0.302 120.762 120.570 -0.184 0.000 2.264 259 I HA -0.365 3.808 4.170 0.004 0.000 0.248 259 I C 2.097 178.072 176.117 -0.237 0.000 1.111 259 I CA 1.729 62.865 61.300 -0.273 0.000 1.382 259 I CB -0.492 37.368 38.000 -0.233 0.000 1.060 259 I HN 0.321 nan 8.210 nan 0.000 0.418 260 Q N 0.064 119.767 119.800 -0.162 0.000 2.472 260 Q HA -0.074 4.268 4.340 0.004 0.000 0.208 260 Q C 2.104 178.038 176.000 -0.111 0.000 0.958 260 Q CA 1.264 56.998 55.803 -0.116 0.000 0.932 260 Q CB 0.010 28.701 28.738 -0.078 0.000 1.007 260 Q HN 0.602 nan 8.270 nan 0.000 0.508 261 S N -0.731 114.876 115.700 -0.155 0.000 2.524 261 S HA 0.069 4.542 4.470 0.004 0.000 0.216 261 S C 0.581 175.088 174.600 -0.154 0.000 0.987 261 S CA -0.281 57.847 58.200 -0.119 0.000 0.909 261 S CB 0.190 63.347 63.200 -0.073 0.000 0.781 261 S HN 0.060 nan 8.310 nan 0.000 0.521 262 L N 2.861 123.945 121.223 -0.233 0.000 2.380 262 L HA 0.589 4.931 4.340 0.004 0.000 0.273 262 L C 0.599 177.408 176.870 -0.102 0.000 1.138 262 L CA -0.663 54.064 54.840 -0.189 0.000 0.832 262 L CB 0.380 42.294 42.059 -0.242 0.000 1.124 262 L HN 0.320 nan 8.230 nan 0.000 0.454 263 A N 4.628 127.410 122.820 -0.064 0.000 2.492 263 A HA 0.211 4.533 4.320 0.004 0.000 0.254 263 A C 0.346 177.910 177.584 -0.034 0.000 1.091 263 A CA -0.360 51.654 52.037 -0.038 0.000 0.768 263 A CB -0.247 18.740 19.000 -0.021 0.000 1.028 263 A HN 0.727 nan 8.150 nan 0.000 0.498 264 Q N 0.847 120.629 119.800 -0.029 0.000 2.428 264 Q HA 0.298 4.640 4.340 0.004 0.000 0.276 264 Q C -0.613 175.384 176.000 -0.005 0.000 1.059 264 Q CA 0.776 56.567 55.803 -0.021 0.000 0.923 264 Q CB 0.503 29.231 28.738 -0.017 0.000 1.283 264 Q HN 0.751 nan 8.270 nan 0.000 0.447 265 M N 2.585 122.188 119.600 0.005 0.000 2.378 265 M HA 0.361 4.843 4.480 0.004 0.000 0.289 265 M C -2.451 173.869 176.300 0.033 0.000 1.136 265 M CA -1.962 53.350 55.300 0.020 0.000 0.917 265 M CB 2.808 35.424 32.600 0.026 0.000 1.669 265 M HN 0.406 nan 8.290 nan 0.000 0.461 266 P HA 0.188 nan 4.420 nan 0.000 0.276 266 P C -1.431 175.912 177.300 0.073 0.000 1.244 266 P CA -0.465 62.663 63.100 0.047 0.000 0.801 266 P CB 0.925 32.649 31.700 0.039 0.000 1.006 267 K N 2.200 122.655 120.400 0.090 0.000 2.355 267 K HA 0.197 4.519 4.320 0.004 0.000 0.270 267 K C 0.156 176.845 176.600 0.148 0.000 1.003 267 K CA -0.219 56.153 56.287 0.142 0.000 0.957 267 K CB 0.235 32.820 32.500 0.141 0.000 0.939 267 K HN 0.403 nan 8.250 nan 0.000 0.482 268 M N 2.076 121.798 119.600 0.204 0.000 2.267 268 M HA 0.105 4.587 4.480 0.004 0.000 0.303 268 M C 0.364 176.830 176.300 0.276 0.000 1.164 268 M CA -0.701 54.706 55.300 0.177 0.000 1.060 268 M CB 0.831 33.497 32.600 0.109 0.000 1.455 268 M HN 0.604 nan 8.290 nan 0.000 0.483 269 N N 0.854 119.679 118.700 0.208 0.000 2.420 269 N HA 0.114 4.856 4.740 0.004 0.000 0.249 269 N C 0.005 175.720 175.510 0.341 0.000 1.033 269 N CA 0.012 53.201 53.050 0.231 0.000 0.944 269 N CB 0.440 39.001 38.487 0.123 0.000 1.113 269 N HN 0.430 nan 8.380 nan 0.000 0.502 270 F N 2.376 122.386 119.950 0.100 0.000 2.250 270 F HA -0.091 4.438 4.527 0.004 0.000 0.301 270 F C 2.288 178.218 175.800 0.216 0.000 1.077 270 F CA 0.848 58.973 58.000 0.210 0.000 1.348 270 F CB -0.950 38.182 39.000 0.221 0.000 1.040 270 F HN 0.660 nan 8.300 nan 0.000 0.509 271 A N -0.225 122.775 122.820 0.299 0.000 2.067 271 A HA -0.191 4.131 4.320 0.004 0.000 0.219 271 A C 1.950 179.603 177.584 0.115 0.000 1.158 271 A CA 1.776 53.922 52.037 0.183 0.000 0.661 271 A CB -0.947 18.121 19.000 0.112 0.000 0.801 271 A HN 0.502 nan 8.150 nan 0.000 0.452 272 N N -0.976 117.775 118.700 0.085 0.000 2.415 272 N HA 0.039 4.781 4.740 0.004 0.000 0.176 272 N C 1.262 176.724 175.510 -0.080 0.000 1.042 272 N CA 0.672 53.727 53.050 0.009 0.000 0.902 272 N CB 0.270 38.763 38.487 0.011 0.000 0.986 272 N HN 0.266 nan 8.380 nan 0.000 0.447 273 V N 0.011 119.837 119.914 -0.147 0.000 2.446 273 V HA -0.019 4.103 4.120 0.004 0.000 0.244 273 V C 0.205 175.917 176.094 -0.637 0.000 1.039 273 V CA 1.202 63.210 62.300 -0.487 0.000 1.045 273 V CB -0.234 31.096 31.823 -0.822 0.000 0.681 273 V HN 0.171 nan 8.190 nan 0.000 0.459 274 F N 1.543 121.443 119.950 -0.083 0.000 2.732 274 F HA 0.438 4.968 4.527 0.004 0.000 0.312 274 F C 0.371 176.145 175.800 -0.042 0.000 1.240 274 F CA -0.840 57.115 58.000 -0.075 0.000 1.211 274 F CB -0.284 38.669 39.000 -0.079 0.000 1.331 274 F HN -0.065 nan 8.300 nan 0.000 0.537 275 I N 1.098 121.694 120.570 0.043 0.000 2.752 275 I HA 0.122 4.295 4.170 0.004 0.000 0.289 275 I C 1.376 177.520 176.117 0.045 0.000 1.197 275 I CA 0.527 61.849 61.300 0.037 0.000 1.432 275 I CB -0.553 37.446 38.000 -0.001 0.000 1.359 275 I HN 0.729 nan 8.210 nan 0.000 0.571 276 G N 4.085 112.911 108.800 0.044 0.000 2.176 276 G HA2 -0.145 3.818 3.960 0.004 0.000 0.253 276 G HA3 -0.145 3.818 3.960 0.004 0.000 0.253 276 G C 0.375 175.301 174.900 0.043 0.000 0.979 276 G CA 0.142 45.264 45.100 0.037 0.000 0.641 276 G HN 1.126 nan 8.290 nan 0.000 0.530 277 A N -0.143 122.710 122.820 0.055 0.000 2.279 277 A HA 0.671 4.994 4.320 0.004 0.000 0.303 277 A C 0.633 178.226 177.584 0.015 0.000 1.108 277 A CA 0.134 52.192 52.037 0.035 0.000 0.830 277 A CB 0.449 19.463 19.000 0.023 0.000 1.106 277 A HN 0.697 nan 8.150 nan 0.000 0.493 278 N N 1.035 119.745 118.700 0.017 0.000 2.292 278 N HA -0.021 4.722 4.740 0.004 0.000 0.258 278 N C -1.799 173.698 175.510 -0.022 0.000 1.261 278 N CA -0.849 52.221 53.050 0.033 0.000 0.845 278 N CB 0.806 39.370 38.487 0.129 0.000 1.064 278 N HN 0.180 nan 8.380 nan 0.000 0.471 279 P HA -0.101 nan 4.420 nan 0.000 0.218 279 P C 1.481 178.768 177.300 -0.022 0.000 1.149 279 P CA 0.583 63.681 63.100 -0.003 0.000 0.817 279 P CB 0.322 32.033 31.700 0.018 0.000 0.785 280 L N -0.695 120.539 121.223 0.017 0.000 2.093 280 L HA -0.092 4.250 4.340 0.004 0.000 0.208 280 L C 2.352 179.074 176.870 -0.247 0.000 1.085 280 L CA 1.975 56.857 54.840 0.071 0.000 0.755 280 L CB -2.193 40.017 42.059 0.252 0.000 0.904 280 L HN -0.047 nan 8.230 nan 0.000 0.435 281 A N -0.332 122.167 122.820 -0.536 0.000 1.858 281 A HA -0.150 4.172 4.320 0.004 0.000 0.216 281 A C 2.443 179.683 177.584 -0.573 0.000 1.190 281 A CA 1.880 53.315 52.037 -1.004 0.000 0.617 281 A CB -0.862 17.585 19.000 -0.922 0.000 0.827 281 A HN 0.204 nan 8.150 nan 0.000 0.443 282 V N 0.719 120.426 119.914 -0.345 0.000 2.332 282 V HA -0.297 3.825 4.120 0.004 0.000 0.248 282 V C 2.321 178.311 176.094 -0.174 0.000 1.055 282 V CA 2.584 64.745 62.300 -0.233 0.000 1.038 282 V CB -0.942 30.852 31.823 -0.049 0.000 0.651 282 V HN 0.756 nan 8.190 nan 0.000 0.450 283 D N -0.436 119.877 120.400 -0.144 0.000 2.178 283 D HA -0.164 4.478 4.640 0.004 0.000 0.202 283 D C 1.898 178.125 176.300 -0.123 0.000 0.974 283 D CA 0.896 54.851 54.000 -0.076 0.000 0.841 283 D CB -0.058 40.775 40.800 0.056 0.000 0.953 283 D HN 0.310 nan 8.370 nan 0.000 0.478 284 L N 0.061 121.088 121.223 -0.326 0.000 2.109 284 L HA 0.051 4.394 4.340 0.004 0.000 0.207 284 L C 2.026 178.738 176.870 -0.263 0.000 1.086 284 L CA 1.265 55.843 54.840 -0.436 0.000 0.760 284 L CB -0.439 41.157 42.059 -0.771 0.000 0.910 284 L HN 0.166 nan 8.230 nan 0.000 0.437 285 L N -0.733 120.322 121.223 -0.280 0.000 2.042 285 L HA -0.207 4.136 4.340 0.004 0.000 0.210 285 L C 2.638 179.472 176.870 -0.060 0.000 1.076 285 L CA 1.234 55.968 54.840 -0.176 0.000 0.749 285 L CB -0.722 41.178 42.059 -0.266 0.000 0.893 285 L HN 0.315 nan 8.230 nan 0.000 0.432 286 E N 0.558 120.627 120.200 -0.218 0.000 2.097 286 E HA -0.256 4.096 4.350 0.004 0.000 0.196 286 E C 2.147 178.592 176.600 -0.260 0.000 1.000 286 E CA 1.463 57.529 56.400 -0.556 0.000 0.804 286 E CB -0.104 29.285 29.700 -0.518 0.000 0.740 286 E HN 0.520 nan 8.360 nan 0.000 0.454 287 K N -0.299 120.021 120.400 -0.134 0.000 2.217 287 K HA 0.019 4.341 4.320 0.004 0.000 0.202 287 K C 2.219 178.823 176.600 0.007 0.000 1.051 287 K CA 0.844 57.107 56.287 -0.040 0.000 0.952 287 K CB -0.000 32.504 32.500 0.007 0.000 0.736 287 K HN 0.121 nan 8.250 nan 0.000 0.453 288 M N 0.100 119.691 119.600 -0.014 0.000 2.248 288 M HA -0.026 4.456 4.480 0.004 0.000 0.265 288 M C 0.333 176.650 176.300 0.027 0.000 1.079 288 M CA 0.700 56.009 55.300 0.016 0.000 1.150 288 M CB 0.152 32.729 32.600 -0.038 0.000 1.366 288 M HN -0.033 nan 8.290 nan 0.000 0.433 289 L N 2.010 123.214 121.223 -0.033 0.000 2.583 289 L HA 0.212 4.554 4.340 0.004 0.000 0.239 289 L C -0.475 176.535 176.870 0.232 0.000 1.347 289 L CA -0.081 54.695 54.840 -0.107 0.000 1.246 289 L CB -1.144 40.877 42.059 -0.063 0.000 1.496 289 L HN -0.086 nan 8.230 nan 0.000 0.413 290 V N 0.879 120.996 119.914 0.338 0.000 2.435 290 V HA 0.173 4.296 4.120 0.004 0.000 0.290 290 V C 1.240 177.605 176.094 0.452 0.000 1.030 290 V CA -0.639 61.849 62.300 0.314 0.000 0.881 290 V CB 2.368 34.301 31.823 0.184 0.000 0.983 290 V HN 0.345 nan 8.190 nan 0.000 0.445 291 L N 2.482 123.918 121.223 0.355 0.000 2.046 291 L HA 0.004 4.346 4.340 0.004 0.000 0.208 291 L C 1.287 178.260 176.870 0.171 0.000 1.077 291 L CA 1.724 56.717 54.840 0.255 0.000 0.747 291 L CB -0.223 41.954 42.059 0.197 0.000 0.896 291 L HN 0.769 nan 8.230 nan 0.000 0.432 292 D N -1.122 119.367 120.400 0.150 0.000 2.358 292 D HA -0.013 4.629 4.640 0.004 0.000 0.258 292 D C 1.378 177.756 176.300 0.129 0.000 1.223 292 D CA 0.720 54.789 54.000 0.114 0.000 0.886 292 D CB 1.355 42.204 40.800 0.083 0.000 1.120 292 D HN 0.373 nan 8.370 nan 0.000 0.482 293 S N 2.759 118.532 115.700 0.121 0.000 2.419 293 S HA -0.180 4.293 4.470 0.004 0.000 0.233 293 S C 1.089 175.752 174.600 0.106 0.000 1.016 293 S CA 0.747 59.021 58.200 0.124 0.000 0.974 293 S CB 0.110 63.378 63.200 0.113 0.000 0.786 293 S HN 0.489 nan 8.310 nan 0.000 0.492 294 D N 1.229 121.681 120.400 0.088 0.000 2.312 294 D HA 0.056 4.699 4.640 0.004 0.000 0.211 294 D C 1.320 177.662 176.300 0.070 0.000 0.964 294 D CA 0.829 54.872 54.000 0.071 0.000 0.877 294 D CB -0.018 40.816 40.800 0.056 0.000 0.924 294 D HN 0.371 nan 8.370 nan 0.000 0.515 295 K N -0.052 120.397 120.400 0.082 0.000 2.353 295 K HA 0.169 4.491 4.320 0.004 0.000 0.195 295 K C 0.474 177.127 176.600 0.089 0.000 1.031 295 K CA -0.077 56.255 56.287 0.076 0.000 1.079 295 K CB 0.615 33.158 32.500 0.072 0.000 0.857 295 K HN -0.040 nan 8.250 nan 0.000 0.535 296 R N 0.508 121.077 120.500 0.114 0.000 2.641 296 R HA 0.196 4.538 4.340 0.004 0.000 0.269 296 R C 0.165 176.527 176.300 0.104 0.000 1.074 296 R CA -0.364 55.812 56.100 0.127 0.000 1.133 296 R CB 0.546 30.951 30.300 0.176 0.000 1.029 296 R HN 0.105 nan 8.270 nan 0.000 0.488 297 I N 1.593 122.223 120.570 0.099 0.000 2.634 297 I HA -0.023 4.149 4.170 0.004 0.000 0.284 297 I C 0.690 176.873 176.117 0.110 0.000 1.124 297 I CA 0.244 61.603 61.300 0.098 0.000 1.417 297 I CB 0.901 38.960 38.000 0.099 0.000 1.396 297 I HN 0.741 nan 8.210 nan 0.000 0.571 298 T N 3.653 118.272 114.554 0.107 0.000 2.824 298 T HA 0.446 4.799 4.350 0.004 0.000 0.277 298 T C 1.063 175.840 174.700 0.128 0.000 0.975 298 T CA -0.140 62.034 62.100 0.122 0.000 0.966 298 T CB 1.512 70.445 68.868 0.108 0.000 1.054 298 T HN 0.701 nan 8.240 nan 0.000 0.533 299 A N 0.804 123.716 122.820 0.153 0.000 1.877 299 A HA 0.200 4.522 4.320 0.004 0.000 0.216 299 A C 2.679 180.296 177.584 0.055 0.000 1.186 299 A CA 1.877 53.961 52.037 0.080 0.000 0.620 299 A CB -1.635 17.385 19.000 0.034 0.000 0.822 299 A HN 1.255 nan 8.150 nan 0.000 0.443 300 A N -0.463 122.405 122.820 0.080 0.000 1.883 300 A HA -0.263 4.059 4.320 0.004 0.000 0.217 300 A C 2.137 179.770 177.584 0.082 0.000 1.186 300 A CA 1.840 53.924 52.037 0.079 0.000 0.624 300 A CB -0.695 18.361 19.000 0.092 0.000 0.822 300 A HN 0.684 nan 8.150 nan 0.000 0.444 301 Q N -0.705 119.150 119.800 0.092 0.000 2.079 301 Q HA -0.060 4.282 4.340 0.004 0.000 0.200 301 Q C 2.394 178.472 176.000 0.129 0.000 0.974 301 Q CA 1.276 57.137 55.803 0.098 0.000 0.840 301 Q CB -0.415 28.382 28.738 0.098 0.000 0.898 301 Q HN 0.678 nan 8.270 nan 0.000 0.430 302 A N 1.086 123.995 122.820 0.147 0.000 1.972 302 A HA -0.150 4.173 4.320 0.004 0.000 0.219 302 A C 2.077 179.853 177.584 0.320 0.000 1.169 302 A CA 1.045 53.225 52.037 0.239 0.000 0.635 302 A CB -0.635 18.483 19.000 0.197 0.000 0.810 302 A HN 0.287 nan 8.150 nan 0.000 0.446 303 L N -1.055 120.234 121.223 0.110 0.000 2.131 303 L HA -0.147 4.196 4.340 0.004 0.000 0.210 303 L C 2.525 179.309 176.870 -0.144 0.000 1.092 303 L CA 0.977 55.832 54.840 0.026 0.000 0.759 303 L CB -0.267 41.793 42.059 0.002 0.000 0.903 303 L HN 0.413 nan 8.230 nan 0.000 0.435 304 A N -2.183 120.508 122.820 -0.214 0.000 2.370 304 A HA -0.006 4.316 4.320 0.004 0.000 0.238 304 A C 0.571 178.166 177.584 0.018 0.000 1.289 304 A CA -0.197 51.627 52.037 -0.355 0.000 0.885 304 A CB -0.721 18.196 19.000 -0.138 0.000 0.961 304 A HN 0.283 nan 8.150 nan 0.000 0.499 305 H N -0.015 119.121 119.070 0.110 0.000 2.582 305 H HA 0.441 4.999 4.556 0.004 0.000 0.345 305 H C 1.354 176.727 175.328 0.076 0.000 1.104 305 H CA 0.291 56.399 56.048 0.100 0.000 1.390 305 H CB 1.471 31.301 29.762 0.114 0.000 1.461 305 H HN 0.145 nan 8.280 nan 0.000 0.551 306 A N 5.017 127.790 122.820 -0.077 0.000 2.009 306 A HA -0.302 4.020 4.320 0.004 0.000 0.222 306 A C 1.951 179.647 177.584 0.185 0.000 1.175 306 A CA 1.803 53.867 52.037 0.045 0.000 0.651 306 A CB -1.137 17.816 19.000 -0.078 0.000 0.815 306 A HN 0.854 nan 8.150 nan 0.000 0.459 307 Y N -0.618 119.808 120.300 0.210 0.000 2.256 307 Y HA -0.187 4.365 4.550 0.004 0.000 0.288 307 Y C 1.191 176.933 175.900 -0.262 0.000 1.155 307 Y CA 1.540 59.520 58.100 -0.198 0.000 1.203 307 Y CB -0.337 37.758 38.460 -0.607 0.000 0.980 307 Y HN 0.312 nan 8.280 nan 0.000 0.530 308 F N -0.906 119.133 119.950 0.148 0.000 2.660 308 F HA 0.353 4.882 4.527 0.004 0.000 0.302 308 F C 2.094 177.914 175.800 0.034 0.000 1.103 308 F CA 0.071 58.120 58.000 0.082 0.000 1.340 308 F CB -1.076 38.078 39.000 0.256 0.000 1.048 308 F HN 0.065 nan 8.300 nan 0.000 0.551 309 A N 0.790 123.686 122.820 0.127 0.000 1.940 309 A HA -0.314 4.008 4.320 0.004 0.000 0.221 309 A C 2.297 179.860 177.584 -0.036 0.000 1.190 309 A CA 2.305 54.385 52.037 0.072 0.000 0.647 309 A CB -0.833 18.177 19.000 0.016 0.000 0.821 309 A HN 0.574 nan 8.150 nan 0.000 0.457 310 Q N -2.865 116.815 119.800 -0.200 0.000 2.482 310 Q HA -0.054 4.288 4.340 0.004 0.000 0.209 310 Q C 0.799 176.443 176.000 -0.594 0.000 0.961 310 Q CA 1.245 56.792 55.803 -0.426 0.000 0.945 310 Q CB -0.140 28.231 28.738 -0.613 0.000 1.012 310 Q HN 0.736 nan 8.270 nan 0.000 0.515 311 Y N -1.192 119.010 120.300 -0.163 0.000 2.494 311 Y HA 0.202 4.755 4.550 0.004 0.000 0.271 311 Y C 0.583 176.236 175.900 -0.411 0.000 1.113 311 Y CA -0.741 57.123 58.100 -0.395 0.000 1.240 311 Y CB -0.053 37.955 38.460 -0.753 0.000 1.268 311 Y HN 0.237 nan 8.280 nan 0.000 0.510 312 H N 2.038 121.039 119.070 -0.114 0.000 3.064 312 H HA 0.061 4.619 4.556 0.004 0.000 0.329 312 H C -0.852 174.553 175.328 0.128 0.000 1.020 312 H CA 0.969 57.097 56.048 0.134 0.000 1.402 312 H CB 0.573 30.471 29.762 0.227 0.000 1.379 312 H HN 0.153 nan 8.280 nan 0.000 0.594 313 D N 7.330 127.644 120.400 -0.144 0.000 2.319 313 D HA 0.104 4.746 4.640 0.004 0.000 0.237 313 D C -2.017 174.185 176.300 -0.164 0.000 1.353 313 D CA -1.660 52.226 54.000 -0.190 0.000 0.992 313 D CB 1.511 42.313 40.800 0.004 0.000 1.368 313 D HN 0.340 nan 8.370 nan 0.000 0.564 314 P HA -0.065 nan 4.420 nan 0.000 0.221 314 P C 0.372 177.685 177.300 0.021 0.000 1.145 314 P CA 0.755 63.825 63.100 -0.050 0.000 0.795 314 P CB 0.606 32.290 31.700 -0.026 0.000 0.775 315 D N -0.637 119.762 120.400 -0.001 0.000 2.339 315 D HA -0.008 4.634 4.640 0.004 0.000 0.217 315 D C 0.353 176.675 176.300 0.037 0.000 1.050 315 D CA 0.633 54.647 54.000 0.023 0.000 0.856 315 D CB -0.006 40.800 40.800 0.011 0.000 0.922 315 D HN 0.184 nan 8.370 nan 0.000 0.518 316 D N 0.572 121.003 120.400 0.051 0.000 2.895 316 D HA 0.075 4.717 4.640 0.004 0.000 0.350 316 D C -0.645 175.714 176.300 0.099 0.000 1.389 316 D CA -0.110 53.929 54.000 0.065 0.000 0.812 316 D CB 0.091 40.931 40.800 0.066 0.000 1.164 316 D HN -0.090 nan 8.370 nan 0.000 0.455 317 E N 1.546 121.814 120.200 0.113 0.000 3.626 317 E HA 0.196 4.548 4.350 0.004 0.000 0.245 317 E C -2.435 174.264 176.600 0.165 0.000 1.236 317 E CA -1.487 55.000 56.400 0.144 0.000 1.072 317 E CB 1.292 31.088 29.700 0.160 0.000 1.309 317 E HN 0.250 nan 8.360 nan 0.000 0.400 318 P HA -0.044 nan 4.420 nan 0.000 0.268 318 P C 0.249 177.742 177.300 0.322 0.000 1.208 318 P CA -0.023 63.211 63.100 0.222 0.000 0.777 318 P CB 1.028 32.842 31.700 0.190 0.000 0.875 319 V N -1.151 118.914 119.914 0.252 0.000 3.267 319 V HA 0.884 5.006 4.120 0.004 0.000 0.317 319 V C 0.075 176.258 176.094 0.149 0.000 1.131 319 V CA -1.081 61.323 62.300 0.173 0.000 1.031 319 V CB 0.758 32.632 31.823 0.084 0.000 1.159 319 V HN 0.770 nan 8.190 nan 0.000 0.454 320 A N 0.006 122.701 122.820 -0.209 0.000 2.269 320 A HA 0.643 4.966 4.320 0.004 0.000 0.327 320 A C -0.238 177.326 177.584 -0.034 0.000 1.112 320 A CA -0.720 51.113 52.037 -0.340 0.000 0.865 320 A CB 0.366 18.785 19.000 -0.968 0.000 1.227 320 A HN 0.937 nan 8.150 nan 0.000 0.498 321 D N 0.444 120.868 120.400 0.040 0.000 2.360 321 D HA 0.352 4.994 4.640 0.004 0.000 0.242 321 D C -2.360 174.095 176.300 0.259 0.000 1.184 321 D CA -0.702 53.377 54.000 0.132 0.000 0.930 321 D CB -0.014 40.855 40.800 0.115 0.000 1.161 321 D HN 0.172 nan 8.370 nan 0.000 0.447 322 P HA -0.024 nan 4.420 nan 0.000 0.264 322 P C -0.783 176.643 177.300 0.209 0.000 1.193 322 P CA 0.228 63.432 63.100 0.173 0.000 0.763 322 P CB 0.068 31.836 31.700 0.114 0.000 0.810 323 Y N 3.478 123.718 120.300 -0.101 0.000 2.402 323 Y HA 0.247 4.799 4.550 0.004 0.000 0.332 323 Y C -0.120 175.702 175.900 -0.131 0.000 0.960 323 Y CA -1.337 56.554 58.100 -0.348 0.000 1.228 323 Y CB 0.406 38.579 38.460 -0.477 0.000 1.120 323 Y HN 0.288 nan 8.280 nan 0.000 0.491 324 D N 4.917 125.078 120.400 -0.398 0.000 2.339 324 D HA 0.085 4.727 4.640 0.004 0.000 0.256 324 D C -0.241 175.822 176.300 -0.395 0.000 1.214 324 D CA 0.366 54.196 54.000 -0.284 0.000 0.877 324 D CB 0.955 41.701 40.800 -0.091 0.000 1.111 324 D HN 0.796 nan 8.370 nan 0.000 0.478 325 Q N 1.315 120.922 119.800 -0.323 0.000 2.155 325 Q HA 0.028 4.371 4.340 0.004 0.000 0.220 325 Q C 1.639 177.407 176.000 -0.386 0.000 0.819 325 Q CA -0.215 55.348 55.803 -0.400 0.000 1.032 325 Q CB 0.595 29.089 28.738 -0.407 0.000 1.151 325 Q HN 0.470 nan 8.270 nan 0.000 0.487 326 S N 0.371 115.991 115.700 -0.135 0.000 2.465 326 S HA -0.207 4.265 4.470 0.004 0.000 0.241 326 S C 1.713 176.304 174.600 -0.014 0.000 1.000 326 S CA 0.859 59.016 58.200 -0.072 0.000 0.964 326 S CB -0.697 62.502 63.200 -0.002 0.000 0.763 326 S HN 0.602 nan 8.310 nan 0.000 0.512 327 F N 2.076 122.084 119.950 0.097 0.000 2.269 327 F HA 0.102 4.632 4.527 0.004 0.000 0.301 327 F C 2.077 178.049 175.800 0.286 0.000 1.082 327 F CA 1.018 59.161 58.000 0.238 0.000 1.360 327 F CB -0.731 38.536 39.000 0.445 0.000 1.041 327 F HN 0.057 nan 8.300 nan 0.000 0.512 328 E N 1.124 120.929 120.200 -0.659 0.000 2.219 328 E HA -0.189 4.163 4.350 0.004 0.000 0.198 328 E C 2.208 178.782 176.600 -0.044 0.000 0.998 328 E CA 1.566 57.728 56.400 -0.397 0.000 0.818 328 E CB -0.529 28.860 29.700 -0.518 0.000 0.741 328 E HN 0.651 nan 8.360 nan 0.000 0.477 329 S N -0.176 115.517 115.700 -0.011 0.000 2.556 329 S HA 0.146 4.618 4.470 0.004 0.000 0.216 329 S C 0.782 175.443 174.600 0.101 0.000 0.970 329 S CA -0.413 57.811 58.200 0.039 0.000 0.912 329 S CB 0.238 63.440 63.200 0.002 0.000 0.790 329 S HN 0.008 nan 8.310 nan 0.000 0.504 330 R N 1.231 121.844 120.500 0.188 0.000 2.582 330 R HA 0.415 4.758 4.340 0.004 0.000 0.271 330 R C -1.123 175.305 176.300 0.213 0.000 1.078 330 R CA -0.226 55.963 56.100 0.148 0.000 1.127 330 R CB 0.291 30.639 30.300 0.080 0.000 1.038 330 R HN 0.215 nan 8.270 nan 0.000 0.500 331 D N 2.627 123.079 120.400 0.087 0.000 2.446 331 D HA 0.299 4.942 4.640 0.004 0.000 0.251 331 D C -1.067 175.233 176.300 0.000 0.000 1.137 331 D CA -0.253 53.815 54.000 0.113 0.000 0.890 331 D CB 0.418 41.258 40.800 0.067 0.000 1.071 331 D HN 0.253 nan 8.370 nan 0.000 0.528 332 L N 1.887 123.099 121.223 -0.019 0.000 2.279 332 L HA 0.580 4.923 4.340 0.004 0.000 0.262 332 L C -0.039 176.776 176.870 -0.092 0.000 1.019 332 L CA -1.334 53.331 54.840 -0.291 0.000 0.823 332 L CB 1.314 42.794 42.059 -0.966 0.000 1.358 332 L HN 0.113 nan 8.230 nan 0.000 0.432 333 L N 0.858 122.000 121.223 -0.135 0.000 2.453 333 L HA 0.248 4.590 4.340 0.004 0.000 0.261 333 L C 1.377 178.297 176.870 0.083 0.000 1.179 333 L CA -0.244 54.594 54.840 -0.002 0.000 0.813 333 L CB 0.649 42.684 42.059 -0.040 0.000 1.110 333 L HN 0.561 nan 8.230 nan 0.000 0.466 334 I N 0.233 120.897 120.570 0.157 0.000 2.194 334 I HA -0.300 3.872 4.170 0.004 0.000 0.246 334 I C 1.469 177.653 176.117 0.112 0.000 1.093 334 I CA 1.501 62.929 61.300 0.214 0.000 1.355 334 I CB -0.264 37.824 38.000 0.146 0.000 1.046 334 I HN 0.770 nan 8.210 nan 0.000 0.413 335 D N 0.451 120.856 120.400 0.008 0.000 2.219 335 D HA -0.134 4.509 4.640 0.004 0.000 0.205 335 D C 2.125 178.366 176.300 -0.098 0.000 0.970 335 D CA 0.881 54.842 54.000 -0.065 0.000 0.851 335 D CB 0.039 40.798 40.800 -0.068 0.000 0.943 335 D HN 0.374 nan 8.370 nan 0.000 0.488 336 E N -1.005 119.111 120.200 -0.141 0.000 2.112 336 E HA -0.097 4.255 4.350 0.004 0.000 0.190 336 E C 1.695 178.127 176.600 -0.279 0.000 0.979 336 E CA 0.466 56.712 56.400 -0.257 0.000 0.814 336 E CB -0.071 29.402 29.700 -0.378 0.000 0.762 336 E HN 0.453 nan 8.360 nan 0.000 0.460 337 W N 1.652 122.895 121.300 -0.095 0.000 2.402 337 W HA -0.070 4.592 4.660 0.004 0.000 0.286 337 W C 2.432 178.922 176.519 -0.048 0.000 1.221 337 W CA 0.441 57.727 57.345 -0.098 0.000 1.257 337 W CB 0.145 29.618 29.460 0.023 0.000 1.120 337 W HN -0.028 nan 8.180 nan 0.000 0.551 338 K N 0.219 120.654 120.400 0.060 0.000 2.001 338 K HA -0.199 4.123 4.320 0.004 0.000 0.208 338 K C 2.356 178.953 176.600 -0.005 0.000 1.048 338 K CA 1.686 57.802 56.287 -0.286 0.000 0.932 338 K CB -0.539 31.625 32.500 -0.560 0.000 0.715 338 K HN -0.010 nan 8.250 nan 0.000 0.437 339 S N 0.481 116.161 115.700 -0.034 0.000 2.382 339 S HA -0.117 4.355 4.470 0.004 0.000 0.228 339 S C 1.933 176.571 174.600 0.063 0.000 1.027 339 S CA 0.754 58.955 58.200 0.002 0.000 0.991 339 S CB -0.192 62.972 63.200 -0.059 0.000 0.823 339 S HN 0.258 nan 8.310 nan 0.000 0.469 340 L N 1.672 122.898 121.223 0.006 0.000 2.017 340 L HA -0.015 4.327 4.340 0.004 0.000 0.208 340 L C 2.671 179.684 176.870 0.238 0.000 1.073 340 L CA 2.108 56.944 54.840 -0.008 0.000 0.745 340 L CB -1.673 40.175 42.059 -0.353 0.000 0.894 340 L HN 0.310 nan 8.230 nan 0.000 0.432 341 T N -1.839 112.934 114.554 0.365 0.000 2.708 341 T HA -0.257 4.095 4.350 0.004 0.000 0.266 341 T C 1.724 176.609 174.700 0.308 0.000 1.037 341 T CA 1.639 64.048 62.100 0.516 0.000 1.146 341 T CB -0.457 68.844 68.868 0.720 0.000 0.865 341 T HN 0.304 nan 8.240 nan 0.000 0.435 342 Y N 2.401 122.697 120.300 -0.007 0.000 2.128 342 Y HA -0.204 4.348 4.550 0.004 0.000 0.284 342 Y C 2.119 177.914 175.900 -0.175 0.000 1.154 342 Y CA 1.490 59.333 58.100 -0.427 0.000 1.149 342 Y CB -0.535 37.579 38.460 -0.577 0.000 0.976 342 Y HN 0.166 nan 8.280 nan 0.000 0.505 343 D N -0.101 120.294 120.400 -0.009 0.000 2.149 343 D HA -0.166 4.477 4.640 0.004 0.000 0.198 343 D C 2.002 178.289 176.300 -0.023 0.000 0.990 343 D CA 1.437 55.415 54.000 -0.036 0.000 0.839 343 D CB -0.144 40.685 40.800 0.048 0.000 0.948 343 D HN 0.443 nan 8.370 nan 0.000 0.460 344 E N 0.246 120.481 120.200 0.058 0.000 2.152 344 E HA -0.064 4.288 4.350 0.004 0.000 0.192 344 E C 2.411 179.036 176.600 0.042 0.000 0.983 344 E CA 0.172 56.618 56.400 0.076 0.000 0.818 344 E CB -0.096 29.668 29.700 0.106 0.000 0.758 344 E HN 0.183 nan 8.360 nan 0.000 0.467 345 V N 1.731 121.620 119.914 -0.041 0.000 2.307 345 V HA -0.202 3.921 4.120 0.004 0.000 0.245 345 V C 2.407 178.461 176.094 -0.066 0.000 1.045 345 V CA 1.140 63.402 62.300 -0.064 0.000 1.024 345 V CB -0.351 31.378 31.823 -0.157 0.000 0.651 345 V HN 0.222 nan 8.190 nan 0.000 0.449 346 I N 1.344 121.778 120.570 -0.227 0.000 2.286 346 I HA -0.166 4.006 4.170 0.004 0.000 0.248 346 I C 2.391 178.488 176.117 -0.033 0.000 1.115 346 I CA 2.084 63.274 61.300 -0.182 0.000 1.392 346 I CB -0.737 37.082 38.000 -0.302 0.000 1.065 346 I HN 0.533 nan 8.210 nan 0.000 0.418 347 S N 0.176 115.876 115.700 0.001 0.000 2.593 347 S HA -0.025 4.447 4.470 0.004 0.000 0.217 347 S C 0.608 175.254 174.600 0.077 0.000 0.966 347 S CA -0.461 57.758 58.200 0.032 0.000 0.914 347 S CB -0.839 62.379 63.200 0.030 0.000 0.776 347 S HN 0.257 nan 8.310 nan 0.000 0.523 348 F N 2.952 122.893 119.950 -0.015 0.000 2.578 348 F HA 0.418 4.948 4.527 0.004 0.000 0.376 348 F C -0.360 175.448 175.800 0.012 0.000 1.085 348 F CA -0.486 57.518 58.000 0.006 0.000 1.260 348 F CB 0.623 39.634 39.000 0.019 0.000 1.095 348 F HN -0.064 nan 8.300 nan 0.000 0.573 349 V N 8.184 127.577 119.914 -0.868 0.000 2.448 349 V HA 0.348 4.470 4.120 0.004 0.000 0.295 349 V C -2.062 173.374 176.094 -1.097 0.000 1.025 349 V CA -1.845 60.042 62.300 -0.689 0.000 0.859 349 V CB 1.440 33.058 31.823 -0.343 0.000 0.988 349 V HN 0.683 nan 8.190 nan 0.000 0.431 350 P HA 0.306 nan 4.420 nan 0.000 0.272 350 P C -2.574 174.604 177.300 -0.203 0.000 1.223 350 P CA -0.905 61.986 63.100 -0.349 0.000 0.784 350 P CB -0.030 31.646 31.700 -0.040 0.000 0.923 351 P HA 0.284 nan 4.420 nan 0.000 0.274 351 P C -2.213 175.068 177.300 -0.031 0.000 1.237 351 P CA -1.000 62.076 63.100 -0.040 0.000 0.793 351 P CB -0.883 30.828 31.700 0.019 0.000 0.977 352 P HA -0.026 nan 4.420 nan 0.000 0.270 352 P C -0.840 176.448 177.300 -0.019 0.000 1.221 352 P CA 0.015 63.099 63.100 -0.027 0.000 0.788 352 P CB 0.069 31.755 31.700 -0.024 0.000 0.904 353 L N 0.000 121.208 121.223 -0.024 0.000 2.949 353 L HA 0.000 4.342 4.340 0.004 0.000 0.249 353 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 353 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 353 L HN 0.000 nan 8.230 nan 0.000 0.502