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 2xla_1_D DATA FIRST_RESID 64 DATA SEQUENCE IHTFDDIPMP KLADPLLIYT PANEIFDIAS cSAKDIGFAI AHAQIPPGGG DATA SEQUENCE PMPHIHYFIN EWFWTPEGGI ELFHSTKQYP NMDELPVVGG AGRGDLYSIQ DATA SEQUENCE SEPKQLIYSP NHYMHGFVNP TDKTLPIVFV WMRNEVAPDF PYHDGGMREY DATA SEQUENCE FQAVGPRITD LNNLPELTNA QRAAFASEAP KYGINQSSYF MEYVNTISDK DATA SEQUENCE LPAQIAKLKN DKDLERMVEV IEAFNRGDKS VTcS 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 64 I HA 0.000 nan 4.170 nan 0.000 0.288 64 I C 0.000 176.191 176.117 0.123 0.000 1.063 64 I CA 0.000 61.340 61.300 0.066 0.000 1.566 64 I CB 0.000 38.020 38.000 0.033 0.000 1.214 65 H N 5.522 124.614 119.070 0.037 0.000 2.819 65 H HA 0.573 5.129 4.556 0.000 0.000 0.303 65 H C 0.069 175.466 175.328 0.115 0.000 1.058 65 H CA 0.520 56.609 56.048 0.069 0.000 1.471 65 H CB 0.699 30.500 29.762 0.065 0.000 1.480 65 H HN 0.683 nan 8.280 nan 0.000 0.517 66 T N 1.511 115.943 114.554 -0.203 0.000 2.927 66 T HA 0.558 4.908 4.350 0.000 0.000 0.286 66 T C -0.850 173.793 174.700 -0.096 0.000 1.040 66 T CA -0.889 61.164 62.100 -0.079 0.000 1.010 66 T CB 1.561 70.443 68.868 0.024 0.000 1.177 66 T HN 0.357 nan 8.240 nan 0.000 0.546 67 F N -0.179 119.735 119.950 -0.060 0.000 2.608 67 F HA 0.448 4.975 4.527 0.000 0.000 0.309 67 F C 0.448 176.228 175.800 -0.033 0.000 1.103 67 F CA -1.188 56.716 58.000 -0.161 0.000 0.954 67 F CB 2.395 41.181 39.000 -0.356 0.000 1.267 67 F HN 0.767 nan 8.300 nan 0.000 0.444 68 D N 1.285 121.365 120.400 -0.533 0.000 2.137 68 D HA 0.007 4.647 4.640 0.000 0.000 0.202 68 D C -0.584 175.628 176.300 -0.148 0.000 0.970 68 D CA 1.518 55.372 54.000 -0.243 0.000 0.837 68 D CB 0.289 40.904 40.800 -0.308 0.000 0.981 68 D HN 0.521 nan 8.370 nan 0.000 0.475 69 D N -1.570 118.544 120.400 -0.477 0.000 2.769 69 D HA 0.274 4.914 4.640 0.000 0.000 0.219 69 D C -1.553 174.404 176.300 -0.572 0.000 1.245 69 D CA -0.503 53.208 54.000 -0.481 0.000 0.801 69 D CB 1.240 41.943 40.800 -0.161 0.000 1.598 69 D HN -0.056 nan 8.370 nan 0.000 0.485 70 I N 3.892 124.013 120.570 -0.748 0.000 2.495 70 I HA 0.332 4.502 4.170 0.000 0.000 0.277 70 I C -2.180 173.949 176.117 0.020 0.000 1.045 70 I CA -1.820 59.260 61.300 -0.366 0.000 1.135 70 I CB 1.572 39.283 38.000 -0.482 0.000 1.241 70 I HN 0.116 nan 8.210 nan 0.000 0.469 71 P HA 0.103 nan 4.420 nan 0.000 0.272 71 P C -0.693 176.639 177.300 0.054 0.000 1.230 71 P CA -0.473 62.675 63.100 0.081 0.000 0.788 71 P CB 1.112 32.826 31.700 0.023 0.000 0.949 72 M N 3.721 123.205 119.600 -0.193 0.000 2.157 72 M HA 0.393 4.873 4.480 0.000 0.000 0.354 72 M C -2.419 173.843 176.300 -0.064 0.000 1.170 72 M CA -2.866 52.240 55.300 -0.324 0.000 1.060 72 M CB 0.864 33.023 32.600 -0.735 0.000 1.615 72 M HN 0.101 nan 8.290 nan 0.000 0.460 73 P HA 0.079 nan 4.420 nan 0.000 0.267 73 P C -1.372 176.016 177.300 0.148 0.000 1.209 73 P CA -0.070 63.110 63.100 0.132 0.000 0.763 73 P CB -0.020 31.649 31.700 -0.051 0.000 0.816 74 K N 4.074 124.641 120.400 0.277 0.000 2.250 74 K HA 0.340 4.660 4.320 0.000 0.000 0.280 74 K C 0.422 177.197 176.600 0.291 0.000 1.098 74 K CA -0.541 55.857 56.287 0.185 0.000 0.916 74 K CB -0.265 32.292 32.500 0.095 0.000 1.209 74 K HN 0.434 nan 8.250 nan 0.000 0.461 75 L N 1.468 122.811 121.223 0.200 0.000 2.436 75 L HA 0.322 4.662 4.340 0.000 0.000 0.265 75 L C 2.004 178.953 176.870 0.131 0.000 1.168 75 L CA -0.343 54.615 54.840 0.197 0.000 0.815 75 L CB 0.612 42.733 42.059 0.103 0.000 1.109 75 L HN 0.685 nan 8.230 nan 0.000 0.462 76 A N 1.868 124.764 122.820 0.126 0.000 1.873 76 A HA -0.149 4.171 4.320 0.000 0.000 0.218 76 A C 0.636 178.259 177.584 0.065 0.000 1.193 76 A CA 1.395 53.479 52.037 0.079 0.000 0.629 76 A CB -0.380 18.665 19.000 0.074 0.000 0.826 76 A HN 0.823 nan 8.150 nan 0.000 0.447 77 D N 0.848 121.289 120.400 0.068 0.000 2.485 77 D HA 0.418 5.058 4.640 0.000 0.000 0.229 77 D C -2.715 173.619 176.300 0.056 0.000 1.101 77 D CA -1.329 52.705 54.000 0.056 0.000 0.906 77 D CB 0.404 41.237 40.800 0.054 0.000 1.019 77 D HN 0.134 nan 8.370 nan 0.000 0.516 78 P HA 0.004 nan 4.420 nan 0.000 0.267 78 P C -0.280 177.050 177.300 0.051 0.000 1.200 78 P CA -0.589 62.542 63.100 0.051 0.000 0.772 78 P CB 0.625 32.355 31.700 0.050 0.000 0.855 79 L N 4.342 125.594 121.223 0.049 0.000 2.272 79 L HA 0.311 4.651 4.340 0.000 0.000 0.284 79 L C -1.096 175.826 176.870 0.087 0.000 1.045 79 L CA 0.011 54.885 54.840 0.056 0.000 0.842 79 L CB -0.498 41.580 42.059 0.032 0.000 1.224 79 L HN 0.205 nan 8.230 nan 0.000 0.430 80 L N 6.704 127.981 121.223 0.090 0.000 2.272 80 L HA 0.533 4.874 4.340 0.000 0.000 0.289 80 L C -0.453 176.489 176.870 0.119 0.000 1.032 80 L CA -0.304 54.606 54.840 0.118 0.000 0.810 80 L CB 1.258 43.376 42.059 0.098 0.000 1.205 80 L HN 0.530 nan 8.230 nan 0.000 0.422 81 I N 2.787 123.448 120.570 0.152 0.000 2.545 81 I HA 0.254 4.424 4.170 0.000 0.000 0.292 81 I C -1.136 175.036 176.117 0.092 0.000 1.040 81 I CA -0.803 60.557 61.300 0.100 0.000 1.068 81 I CB 2.569 40.604 38.000 0.058 0.000 1.251 81 I HN 0.397 nan 8.210 nan 0.000 0.424 82 Y N 5.731 125.983 120.300 -0.079 0.000 2.404 82 Y HA 0.293 4.844 4.550 0.000 0.000 0.344 82 Y C 0.670 176.438 175.900 -0.220 0.000 0.970 82 Y CA -0.957 57.068 58.100 -0.125 0.000 1.180 82 Y CB 0.786 39.202 38.460 -0.075 0.000 1.138 82 Y HN 0.633 nan 8.280 nan 0.000 0.510 83 T N 3.831 117.957 114.554 -0.714 0.000 2.868 83 T HA 0.249 4.599 4.350 0.000 0.000 0.292 83 T C -2.010 172.220 174.700 -0.783 0.000 1.028 83 T CA -1.846 59.837 62.100 -0.695 0.000 1.059 83 T CB 1.471 69.849 68.868 -0.817 0.000 0.991 83 T HN 0.461 nan 8.240 nan 0.000 0.531 84 P HA 0.160 nan 4.420 nan 0.000 0.239 84 P C 0.758 177.520 177.300 -0.898 0.000 1.184 84 P CA 0.344 62.992 63.100 -0.753 0.000 0.760 84 P CB -0.173 31.137 31.700 -0.651 0.000 0.884 85 A N -0.432 121.784 122.820 -1.006 0.000 2.337 85 A HA 0.130 4.450 4.320 0.000 0.000 0.227 85 A C 0.313 177.657 177.584 -0.400 0.000 1.259 85 A CA -0.162 51.522 52.037 -0.587 0.000 0.870 85 A CB -1.365 17.409 19.000 -0.377 0.000 0.927 85 A HN 0.132 nan 8.150 nan 0.000 0.497 86 N N 0.118 118.482 118.700 -0.561 0.000 2.738 86 N HA -0.160 4.580 4.740 0.000 0.000 0.249 86 N C -0.946 174.378 175.510 -0.311 0.000 1.047 86 N CA 1.194 53.933 53.050 -0.518 0.000 0.707 86 N CB -1.226 37.179 38.487 -0.137 0.000 0.937 86 N HN 0.789 nan 8.380 nan 0.000 0.545 87 E N 0.183 120.123 120.200 -0.433 0.000 2.183 87 E HA 0.501 4.851 4.350 0.000 0.000 0.271 87 E C -0.188 176.411 176.600 -0.002 0.000 0.919 87 E CA -0.788 55.577 56.400 -0.057 0.000 0.781 87 E CB 1.715 31.437 29.700 0.038 0.000 1.140 87 E HN 0.195 nan 8.360 nan 0.000 0.402 88 I N 3.458 124.211 120.570 0.304 0.000 2.291 88 I HA 0.175 4.345 4.170 0.000 0.000 0.292 88 I C -0.753 175.649 176.117 0.474 0.000 1.064 88 I CA -0.292 61.224 61.300 0.361 0.000 1.269 88 I CB 0.037 38.214 38.000 0.295 0.000 1.418 88 I HN 0.282 nan 8.210 nan 0.000 0.485 89 F N 4.253 124.281 119.950 0.130 0.000 2.420 89 F HA 0.301 4.828 4.527 0.000 0.000 0.342 89 F C 0.394 176.261 175.800 0.112 0.000 1.113 89 F CA -1.321 56.748 58.000 0.116 0.000 1.059 89 F CB 1.184 40.188 39.000 0.006 0.000 1.128 89 F HN 0.351 nan 8.300 nan 0.000 0.475 90 D N 4.626 125.179 120.400 0.256 0.000 2.427 90 D HA 0.349 4.989 4.640 0.000 0.000 0.226 90 D C -0.964 175.412 176.300 0.125 0.000 1.076 90 D CA -0.042 54.056 54.000 0.164 0.000 0.849 90 D CB 0.595 41.471 40.800 0.126 0.000 1.052 90 D HN 0.502 nan 8.370 nan 0.000 0.515 91 I N 2.190 122.832 120.570 0.120 0.000 2.689 91 I HA 0.796 4.966 4.170 0.000 0.000 0.299 91 I C -1.380 174.759 176.117 0.037 0.000 1.059 91 I CA -0.584 60.781 61.300 0.107 0.000 1.055 91 I CB 1.717 39.824 38.000 0.178 0.000 1.243 91 I HN 0.500 nan 8.210 nan 0.000 0.425 92 A N 4.010 126.838 122.820 0.013 0.000 2.606 92 A HA 0.780 5.100 4.320 0.000 0.000 0.293 92 A C -1.431 176.068 177.584 -0.141 0.000 1.082 92 A CA -0.491 51.484 52.037 -0.102 0.000 0.685 92 A CB 1.775 20.704 19.000 -0.119 0.000 1.284 92 A HN 0.553 nan 8.150 nan 0.000 0.408 93 S N -0.494 115.040 115.700 -0.277 0.000 2.501 93 S HA 0.716 5.186 4.470 0.000 0.000 0.301 93 S C -0.693 173.678 174.600 -0.382 0.000 1.096 93 S CA -0.398 57.626 58.200 -0.292 0.000 1.063 93 S CB 1.106 64.133 63.200 -0.287 0.000 1.042 93 S HN 0.900 nan 8.310 nan 0.000 0.494 94 c N 2.107 120.324 118.600 -0.637 0.000 2.898 94 c HA 0.946 5.516 4.570 0.000 0.000 0.304 94 c C -0.129 173.635 174.090 -0.543 0.000 1.237 94 c CA -0.845 55.083 56.329 -0.669 0.000 1.529 94 c CB 1.428 43.374 42.510 -0.940 0.000 2.021 94 c HN 0.988 nan 8.230 nan 0.000 0.474 95 S N 0.676 116.254 115.700 -0.203 0.000 2.570 95 S HA 0.959 5.429 4.470 0.000 0.000 0.270 95 S C -0.905 173.723 174.600 0.047 0.000 1.149 95 S CA -0.251 57.935 58.200 -0.022 0.000 0.837 95 S CB 1.739 64.990 63.200 0.086 0.000 1.124 95 S HN 1.683 nan 8.310 nan 0.000 0.465 96 A N 1.090 123.964 122.820 0.089 0.000 2.552 96 A HA 0.790 5.110 4.320 0.000 0.000 0.288 96 A C 0.737 178.359 177.584 0.063 0.000 1.193 96 A CA -0.717 51.370 52.037 0.082 0.000 0.713 96 A CB 0.370 19.435 19.000 0.108 0.000 1.305 96 A HN 0.780 nan 8.150 nan 0.000 0.424 97 K N 0.575 121.003 120.400 0.048 0.000 2.074 97 K HA -0.139 4.181 4.320 0.000 0.000 0.209 97 K C 1.020 177.644 176.600 0.039 0.000 1.048 97 K CA 2.289 58.595 56.287 0.031 0.000 0.926 97 K CB -0.569 31.948 32.500 0.027 0.000 0.713 97 K HN 0.855 nan 8.250 nan 0.000 0.444 98 D N -1.619 118.815 120.400 0.057 0.000 2.369 98 D HA 0.201 4.842 4.640 0.000 0.000 0.211 98 D C 0.455 176.808 176.300 0.087 0.000 1.077 98 D CA -0.076 53.960 54.000 0.061 0.000 0.842 98 D CB 0.150 40.982 40.800 0.053 0.000 0.947 98 D HN 0.390 nan 8.370 nan 0.000 0.509 99 I N -0.655 119.984 120.570 0.116 0.000 2.800 99 I HA 0.513 4.683 4.170 0.000 0.000 0.294 99 I C -1.786 174.467 176.117 0.227 0.000 1.538 99 I CA -0.603 60.803 61.300 0.177 0.000 1.010 99 I CB 2.177 40.288 38.000 0.185 0.000 1.381 99 I HN -0.031 nan 8.210 nan 0.000 0.462 100 G N 5.438 114.407 108.800 0.282 0.000 2.682 100 G HA2 0.773 4.733 3.960 0.000 0.000 0.300 100 G HA3 0.773 4.733 3.960 0.000 0.000 0.300 100 G C -1.699 173.419 174.900 0.363 0.000 1.391 100 G CA -0.510 44.738 45.100 0.247 0.000 0.990 100 G HN 0.746 nan 8.290 nan 0.000 0.501 101 F N -0.371 119.659 119.950 0.133 0.000 2.741 101 F HA 0.882 5.409 4.527 0.000 0.000 0.311 101 F C -0.471 175.422 175.800 0.155 0.000 1.149 101 F CA -1.650 56.441 58.000 0.152 0.000 0.930 101 F CB 1.134 40.195 39.000 0.100 0.000 1.312 101 F HN 0.856 nan 8.300 nan 0.000 0.450 102 A N 1.712 124.783 122.820 0.419 0.000 2.356 102 A HA 0.897 5.217 4.320 0.000 0.000 0.323 102 A C -1.537 176.405 177.584 0.597 0.000 1.119 102 A CA -0.931 51.343 52.037 0.395 0.000 0.790 102 A CB 1.561 20.795 19.000 0.390 0.000 1.273 102 A HN 1.242 nan 8.150 nan 0.000 0.452 103 I N 0.267 121.085 120.570 0.414 0.000 2.656 103 I HA 0.731 4.901 4.170 0.000 0.000 0.292 103 I C -0.617 175.624 176.117 0.206 0.000 1.144 103 I CA -0.623 60.828 61.300 0.251 0.000 1.038 103 I CB 1.960 40.104 38.000 0.240 0.000 1.244 103 I HN 0.853 nan 8.210 nan 0.000 0.420 104 A N 6.074 128.928 122.820 0.057 0.000 2.374 104 A HA 0.544 4.864 4.320 0.000 0.000 0.305 104 A C -1.407 176.206 177.584 0.049 0.000 1.053 104 A CA -0.464 51.573 52.037 -0.001 0.000 0.726 104 A CB 0.805 19.558 19.000 -0.410 0.000 1.229 104 A HN 0.849 nan 8.150 nan 0.000 0.431 105 H N 1.430 120.471 119.070 -0.048 0.000 2.652 105 H HA 0.524 5.080 4.556 0.000 0.000 0.298 105 H C 0.181 175.516 175.328 0.012 0.000 1.076 105 H CA 0.184 56.218 56.048 -0.023 0.000 1.360 105 H CB 1.492 31.270 29.762 0.028 0.000 1.421 105 H HN 0.830 nan 8.280 nan 0.000 0.464 106 A N 3.934 126.787 122.820 0.056 0.000 2.380 106 A HA 0.366 4.686 4.320 0.000 0.000 0.315 106 A C -0.688 176.988 177.584 0.153 0.000 1.101 106 A CA -0.902 51.256 52.037 0.202 0.000 0.771 106 A CB 1.858 21.076 19.000 0.363 0.000 1.287 106 A HN 0.618 nan 8.150 nan 0.000 0.436 107 Q N 1.489 121.421 119.800 0.221 0.000 2.322 107 Q HA 0.414 4.754 4.340 0.000 0.000 0.265 107 Q C -1.083 175.049 176.000 0.220 0.000 0.985 107 Q CA -0.449 55.451 55.803 0.162 0.000 0.849 107 Q CB 1.941 30.761 28.738 0.137 0.000 1.274 107 Q HN 0.600 nan 8.270 nan 0.000 0.449 108 I N 5.079 125.762 120.570 0.187 0.000 2.328 108 I HA 0.303 4.473 4.170 0.000 0.000 0.287 108 I C -2.197 174.019 176.117 0.164 0.000 1.012 108 I CA -2.638 58.804 61.300 0.236 0.000 1.195 108 I CB 0.814 39.003 38.000 0.316 0.000 1.350 108 I HN 0.154 nan 8.210 nan 0.000 0.464 109 P HA 0.227 nan 4.420 nan 0.000 0.272 109 P C -2.623 174.739 177.300 0.103 0.000 1.240 109 P CA -1.654 61.517 63.100 0.118 0.000 0.791 109 P CB -0.527 31.250 31.700 0.128 0.000 0.978 110 P HA -0.012 nan 4.420 nan 0.000 0.260 110 P C 1.076 178.412 177.300 0.061 0.000 1.172 110 P CA 1.806 64.942 63.100 0.060 0.000 0.760 110 P CB -0.441 31.284 31.700 0.041 0.000 0.773 111 G N 2.064 110.901 108.800 0.061 0.000 2.199 111 G HA2 -0.177 3.783 3.960 0.000 0.000 0.254 111 G HA3 -0.177 3.783 3.960 0.000 0.000 0.254 111 G C 0.633 175.564 174.900 0.051 0.000 0.982 111 G CA -0.160 44.967 45.100 0.045 0.000 0.632 111 G HN 0.885 nan 8.290 nan 0.000 0.529 112 G N -0.343 108.505 108.800 0.080 0.000 2.539 112 G HA2 0.768 4.728 3.960 0.000 0.000 0.258 112 G HA3 0.768 4.728 3.960 0.000 0.000 0.258 112 G C 0.578 175.512 174.900 0.056 0.000 1.202 112 G CA 0.874 46.016 45.100 0.071 0.000 0.851 112 G HN 1.935 nan 8.290 nan 0.000 0.556 113 G N 0.539 109.297 108.800 -0.070 0.000 2.375 113 G HA2 0.287 4.247 3.960 0.000 0.000 0.663 113 G HA3 0.287 4.247 3.960 0.000 0.000 0.663 113 G C -3.287 171.440 174.900 -0.287 0.000 1.391 113 G CA -0.531 44.304 45.100 -0.441 0.000 0.949 113 G HN 0.687 nan 8.290 nan 0.000 0.646 114 P HA 0.417 nan 4.420 nan 0.000 0.279 114 P C 0.248 177.667 177.300 0.198 0.000 1.239 114 P CA -0.431 62.731 63.100 0.103 0.000 0.789 114 P CB 0.810 32.718 31.700 0.347 0.000 0.933 115 M N 3.044 122.775 119.600 0.218 0.000 2.240 115 M HA 0.190 4.670 4.480 0.000 0.000 0.317 115 M C -1.988 174.397 176.300 0.141 0.000 1.087 115 M CA -2.090 53.306 55.300 0.159 0.000 1.176 115 M CB -1.325 31.294 32.600 0.032 0.000 1.439 115 M HN 0.176 nan 8.290 nan 0.000 0.452 116 P HA -0.013 nan 4.420 nan 0.000 0.263 116 P C -0.815 176.481 177.300 -0.007 0.000 1.175 116 P CA 0.830 63.875 63.100 -0.091 0.000 0.761 116 P CB 0.189 31.717 31.700 -0.286 0.000 0.794 117 H N 1.374 120.432 119.070 -0.021 0.000 2.990 117 H HA 0.641 5.197 4.556 0.000 0.000 0.336 117 H C -1.380 173.796 175.328 -0.254 0.000 1.306 117 H CA -1.040 54.960 56.048 -0.080 0.000 1.118 117 H CB 0.860 30.529 29.762 -0.155 0.000 1.856 117 H HN 0.155 nan 8.280 nan 0.000 0.538 118 I N 1.567 122.019 120.570 -0.198 0.000 2.582 118 I HA 0.242 4.413 4.170 0.000 0.000 0.292 118 I C -0.489 175.377 176.117 -0.419 0.000 1.066 118 I CA -0.672 60.416 61.300 -0.352 0.000 1.053 118 I CB 2.326 40.154 38.000 -0.287 0.000 1.241 118 I HN 0.444 nan 8.210 nan 0.000 0.421 119 H N 4.833 123.717 119.070 -0.310 0.000 2.463 119 H HA 0.308 4.865 4.556 0.000 0.000 0.332 119 H C -0.760 174.266 175.328 -0.503 0.000 1.127 119 H CA -0.124 55.781 56.048 -0.238 0.000 1.238 119 H CB 2.077 31.820 29.762 -0.031 0.000 1.478 119 H HN 0.587 nan 8.280 nan 0.000 0.499 120 Y N 0.085 120.452 120.300 0.112 0.000 2.430 120 Y HA 0.061 4.611 4.550 0.000 0.000 0.254 120 Y C 1.102 177.265 175.900 0.439 0.000 1.088 120 Y CA -0.017 58.210 58.100 0.212 0.000 1.267 120 Y CB 0.687 39.175 38.460 0.047 0.000 1.204 120 Y HN 0.429 nan 8.280 nan 0.000 0.515 121 F N -0.021 120.089 119.950 0.267 0.000 2.720 121 F HA 0.358 4.885 4.527 0.000 0.000 0.301 121 F C 0.250 176.151 175.800 0.168 0.000 1.103 121 F CA -0.812 57.319 58.000 0.218 0.000 1.291 121 F CB -0.007 39.126 39.000 0.223 0.000 1.086 121 F HN -0.146 nan 8.300 nan 0.000 0.592 122 I N -2.988 117.765 120.570 0.306 0.000 2.994 122 I HA 0.499 4.669 4.170 0.000 0.000 0.306 122 I C -0.823 175.362 176.117 0.113 0.000 1.195 122 I CA -1.190 60.239 61.300 0.216 0.000 1.001 122 I CB 1.606 39.733 38.000 0.211 0.000 1.244 122 I HN -0.283 nan 8.210 nan 0.000 0.437 123 N N 2.296 121.079 118.700 0.139 0.000 2.443 123 N HA 0.404 5.144 4.740 0.000 0.000 0.295 123 N C -1.247 174.278 175.510 0.026 0.000 1.076 123 N CA -0.455 52.591 53.050 -0.007 0.000 0.919 123 N CB 2.121 40.623 38.487 0.023 0.000 1.176 123 N HN 0.794 nan 8.380 nan 0.000 0.487 124 E N 1.265 121.341 120.200 -0.206 0.000 2.199 124 E HA 0.346 4.696 4.350 0.000 0.000 0.269 124 E C -1.078 175.343 176.600 -0.299 0.000 0.899 124 E CA -0.689 55.618 56.400 -0.155 0.000 0.772 124 E CB 1.667 31.246 29.700 -0.200 0.000 1.155 124 E HN 0.419 nan 8.360 nan 0.000 0.408 125 W N 4.549 125.675 121.300 -0.290 0.000 2.573 125 W HA 0.410 5.070 4.660 0.000 0.000 0.326 125 W C -0.950 175.294 176.519 -0.458 0.000 1.049 125 W CA -0.730 56.491 57.345 -0.207 0.000 1.220 125 W CB 1.229 30.587 29.460 -0.171 0.000 1.373 125 W HN 0.484 nan 8.180 nan 0.000 0.507 126 F N 1.583 121.595 119.950 0.103 0.000 2.469 126 F HA 0.354 4.881 4.527 0.000 0.000 0.332 126 F C -0.558 175.253 175.800 0.017 0.000 1.103 126 F CA -0.762 57.200 58.000 -0.062 0.000 0.979 126 F CB 1.474 40.392 39.000 -0.138 0.000 1.137 126 F HN 0.182 nan 8.300 nan 0.000 0.463 127 W N 3.293 124.501 121.300 -0.152 0.000 2.781 127 W HA 0.545 5.205 4.660 0.000 0.000 0.333 127 W C -1.023 175.356 176.519 -0.234 0.000 1.047 127 W CA -1.310 55.937 57.345 -0.163 0.000 1.236 127 W CB 1.974 31.328 29.460 -0.177 0.000 1.394 127 W HN 0.484 nan 8.180 nan 0.000 0.466 128 T N 4.383 118.562 114.554 -0.625 0.000 3.154 128 T HA 0.303 4.653 4.350 0.000 0.000 0.381 128 T C -2.107 172.103 174.700 -0.817 0.000 1.368 128 T CA -1.958 59.768 62.100 -0.623 0.000 1.155 128 T CB 1.418 70.058 68.868 -0.381 0.000 1.120 128 T HN 0.170 nan 8.240 nan 0.000 0.570 129 P HA -0.093 nan 4.420 nan 0.000 0.217 129 P C 0.801 177.824 177.300 -0.463 0.000 1.148 129 P CA 1.192 63.740 63.100 -0.920 0.000 0.828 129 P CB 0.194 31.409 31.700 -0.807 0.000 0.783 130 E N -1.660 118.323 120.200 -0.362 0.000 2.583 130 E HA 0.301 4.651 4.350 0.000 0.000 0.213 130 E C 1.073 177.556 176.600 -0.194 0.000 0.989 130 E CA 0.047 56.312 56.400 -0.227 0.000 0.991 130 E CB 0.233 29.829 29.700 -0.173 0.000 1.040 130 E HN 0.071 nan 8.360 nan 0.000 0.481 131 G N 0.768 109.429 108.800 -0.232 0.000 2.564 131 G HA2 -0.331 3.629 3.960 0.000 0.000 0.273 131 G HA3 -0.331 3.629 3.960 0.000 0.000 0.273 131 G C 0.916 175.719 174.900 -0.161 0.000 1.242 131 G CA -0.089 44.901 45.100 -0.184 0.000 0.951 131 G HN 0.738 nan 8.290 nan 0.000 0.564 132 G N -1.920 106.808 108.800 -0.120 0.000 2.498 132 G HA2 -0.207 3.754 3.960 0.000 0.000 0.229 132 G HA3 -0.207 3.754 3.960 0.000 0.000 0.229 132 G C 0.714 175.562 174.900 -0.087 0.000 1.156 132 G CA 0.904 45.950 45.100 -0.090 0.000 0.680 132 G HN 1.651 nan 8.290 nan 0.000 0.512 133 I N 2.275 122.771 120.570 -0.123 0.000 2.648 133 I HA 0.251 4.421 4.170 0.000 0.000 0.284 133 I C 0.725 176.756 176.117 -0.144 0.000 1.153 133 I CA 0.077 61.307 61.300 -0.117 0.000 1.426 133 I CB 1.054 38.915 38.000 -0.231 0.000 1.381 133 I HN 0.474 nan 8.210 nan 0.000 0.571 134 E N 6.444 126.567 120.200 -0.129 0.000 2.109 134 E HA 0.456 4.806 4.350 0.000 0.000 0.278 134 E C -1.385 174.953 176.600 -0.438 0.000 0.954 134 E CA -0.682 55.556 56.400 -0.270 0.000 0.779 134 E CB 0.959 30.507 29.700 -0.254 0.000 1.093 134 E HN 0.351 nan 8.360 nan 0.000 0.401 135 L N 3.963 124.922 121.223 -0.441 0.000 2.352 135 L HA 0.520 4.860 4.340 0.000 0.000 0.269 135 L C -0.732 175.828 176.870 -0.516 0.000 1.034 135 L CA -0.471 54.121 54.840 -0.414 0.000 0.806 135 L CB 0.748 42.597 42.059 -0.351 0.000 1.244 135 L HN 0.483 nan 8.230 nan 0.000 0.447 136 F N 0.300 120.342 119.950 0.153 0.000 2.540 136 F HA 0.566 5.093 4.527 0.000 0.000 0.317 136 F C -0.092 175.839 175.800 0.218 0.000 1.104 136 F CA -0.558 57.555 58.000 0.188 0.000 0.913 136 F CB 1.385 40.509 39.000 0.206 0.000 1.170 136 F HN 0.348 nan 8.300 nan 0.000 0.450 137 H N 0.736 119.997 119.070 0.318 0.000 2.954 137 H HA 0.391 4.947 4.556 0.000 0.000 0.361 137 H C -0.997 174.532 175.328 0.334 0.000 1.122 137 H CA -0.505 55.704 56.048 0.268 0.000 1.217 137 H CB 2.488 32.337 29.762 0.146 0.000 1.776 137 H HN 0.701 nan 8.280 nan 0.000 0.533 138 S N 1.722 117.598 115.700 0.293 0.000 2.652 138 S HA 0.153 4.623 4.470 0.000 0.000 0.270 138 S C 1.205 176.170 174.600 0.609 0.000 1.243 138 S CA 0.226 58.687 58.200 0.435 0.000 0.999 138 S CB 1.459 64.864 63.200 0.343 0.000 0.973 138 S HN 0.725 nan 8.310 nan 0.000 0.544 139 T N -1.849 113.011 114.554 0.511 0.000 3.040 139 T HA 0.213 4.563 4.350 0.000 0.000 0.252 139 T C 0.606 175.485 174.700 0.300 0.000 1.064 139 T CA 0.021 62.367 62.100 0.410 0.000 1.110 139 T CB -0.355 68.657 68.868 0.240 0.000 0.921 139 T HN 0.679 nan 8.240 nan 0.000 0.480 140 K N 1.783 122.277 120.400 0.156 0.000 2.326 140 K HA 0.166 4.486 4.320 0.000 0.000 0.275 140 K C -0.400 175.986 176.600 -0.357 0.000 1.018 140 K CA -0.191 56.015 56.287 -0.135 0.000 0.962 140 K CB 0.483 32.848 32.500 -0.225 0.000 0.953 140 K HN 0.347 nan 8.250 nan 0.000 0.475 141 Q N 2.454 121.922 119.800 -0.553 0.000 2.266 141 Q HA 0.231 4.571 4.340 0.000 0.000 0.261 141 Q C -1.377 174.197 176.000 -0.711 0.000 0.985 141 Q CA -0.705 54.742 55.803 -0.594 0.000 0.873 141 Q CB 1.516 29.954 28.738 -0.500 0.000 1.306 141 Q HN 0.526 nan 8.270 nan 0.000 0.447 142 Y N 1.561 121.754 120.300 -0.178 0.000 2.919 142 Y HA 0.227 4.777 4.550 0.000 0.000 0.341 142 Y C -1.654 174.148 175.900 -0.163 0.000 1.045 142 Y CA -2.016 56.002 58.100 -0.137 0.000 1.218 142 Y CB 0.864 39.254 38.460 -0.117 0.000 1.137 142 Y HN 0.568 nan 8.280 nan 0.000 0.577 143 P HA -0.077 nan 4.420 nan 0.000 0.236 143 P C -0.044 177.147 177.300 -0.182 0.000 1.177 143 P CA 0.807 63.631 63.100 -0.460 0.000 0.773 143 P CB 0.634 32.167 31.700 -0.279 0.000 0.878 144 N N 0.351 119.025 118.700 -0.044 0.000 2.518 144 N HA 0.190 4.931 4.740 0.000 0.000 0.254 144 N C 0.762 176.135 175.510 -0.228 0.000 0.979 144 N CA -0.322 52.658 53.050 -0.117 0.000 0.930 144 N CB 0.915 39.347 38.487 -0.091 0.000 1.152 144 N HN -0.167 nan 8.380 nan 0.000 0.505 145 M N 2.039 121.259 119.600 -0.633 0.000 2.267 145 M HA -0.122 4.358 4.480 0.000 0.000 0.263 145 M C 0.142 176.200 176.300 -0.403 0.000 1.063 145 M CA 1.538 56.291 55.300 -0.911 0.000 1.090 145 M CB 0.284 32.157 32.600 -1.211 0.000 1.392 145 M HN 0.350 nan 8.290 nan 0.000 0.422 146 D N 0.766 121.003 120.400 -0.272 0.000 2.363 146 D HA -0.014 4.626 4.640 0.000 0.000 0.220 146 D C -0.180 176.039 176.300 -0.135 0.000 0.994 146 D CA 0.735 54.632 54.000 -0.173 0.000 0.890 146 D CB 0.014 40.736 40.800 -0.129 0.000 0.906 146 D HN 0.524 nan 8.370 nan 0.000 0.530 147 E N 0.812 120.933 120.200 -0.132 0.000 2.101 147 E HA 0.300 4.650 4.350 0.000 0.000 0.260 147 E C -0.274 176.247 176.600 -0.132 0.000 0.897 147 E CA -0.347 55.994 56.400 -0.099 0.000 0.744 147 E CB 1.728 31.392 29.700 -0.061 0.000 1.140 147 E HN 0.039 nan 8.360 nan 0.000 0.419 148 L N 4.842 125.965 121.223 -0.166 0.000 2.380 148 L HA 0.238 4.579 4.340 0.000 0.000 0.273 148 L C -1.785 174.889 176.870 -0.327 0.000 1.138 148 L CA -1.918 52.751 54.840 -0.285 0.000 0.832 148 L CB 0.362 42.300 42.059 -0.202 0.000 1.124 148 L HN 0.295 nan 8.230 nan 0.000 0.454 149 P HA 0.091 nan 4.420 nan 0.000 0.237 149 P C -0.708 176.408 177.300 -0.307 0.000 1.788 149 P CA 0.049 62.869 63.100 -0.466 0.000 1.061 149 P CB -0.067 31.140 31.700 -0.821 0.000 1.967 150 V N -0.668 119.156 119.914 -0.150 0.000 3.102 150 V HA 0.489 4.609 4.120 0.000 0.000 0.312 150 V C 0.084 176.170 176.094 -0.013 0.000 1.135 150 V CA -1.363 60.914 62.300 -0.040 0.000 1.022 150 V CB 1.868 33.691 31.823 -0.000 0.000 1.056 150 V HN -0.131 nan 8.190 nan 0.000 0.436 151 V N 2.566 122.490 119.914 0.017 0.000 2.557 151 V HA 0.467 4.587 4.120 0.000 0.000 0.301 151 V C 1.308 177.411 176.094 0.014 0.000 1.026 151 V CA 1.627 63.940 62.300 0.020 0.000 1.137 151 V CB 0.034 31.880 31.823 0.038 0.000 0.917 151 V HN 2.089 nan 8.190 nan 0.000 0.484 152 G N 3.361 112.165 108.800 0.006 0.000 2.623 152 G HA2 0.339 4.299 3.960 0.000 0.000 0.281 152 G HA3 0.339 4.299 3.960 0.000 0.000 0.281 152 G C 0.338 175.233 174.900 -0.008 0.000 1.087 152 G CA -0.073 45.028 45.100 0.001 0.000 1.244 152 G HN 1.964 nan 8.290 nan 0.000 0.544 153 G N -0.642 108.150 108.800 -0.014 0.000 2.347 153 G HA2 0.568 4.528 3.960 0.000 0.000 0.224 153 G HA3 0.568 4.528 3.960 0.000 0.000 0.224 153 G C 1.087 175.972 174.900 -0.025 0.000 1.318 153 G CA 1.129 46.214 45.100 -0.024 0.000 1.016 153 G HN 1.864 nan 8.290 nan 0.000 0.469 154 A N -0.638 122.161 122.820 -0.035 0.000 2.076 154 A HA 0.485 4.805 4.320 0.000 0.000 0.220 154 A C 2.003 179.585 177.584 -0.003 0.000 1.160 154 A CA 2.573 54.598 52.037 -0.020 0.000 0.653 154 A CB -0.992 17.996 19.000 -0.019 0.000 0.801 154 A HN 2.833 nan 8.150 nan 0.000 0.455 155 G N -1.609 107.180 108.800 -0.019 0.000 2.788 155 G HA2 -0.051 3.909 3.960 0.000 0.000 0.686 155 G HA3 -0.051 3.909 3.960 0.000 0.000 0.686 155 G C -0.479 174.416 174.900 -0.009 0.000 1.147 155 G CA -0.416 44.681 45.100 -0.004 0.000 0.755 155 G HN 0.626 nan 8.290 nan 0.000 0.634 156 R N 0.120 120.613 120.500 -0.011 0.000 2.679 156 R HA 0.531 4.872 4.340 0.000 0.000 0.269 156 R C 1.102 177.412 176.300 0.017 0.000 1.076 156 R CA 0.506 56.593 56.100 -0.021 0.000 1.160 156 R CB 0.709 31.001 30.300 -0.014 0.000 1.054 156 R HN 0.918 nan 8.270 nan 0.000 0.507 157 G N 0.221 109.028 108.800 0.012 0.000 2.537 157 G HA2 0.242 4.202 3.960 0.000 0.000 0.323 157 G HA3 0.242 4.202 3.960 0.000 0.000 0.323 157 G C -1.080 173.826 174.900 0.010 0.000 1.207 157 G CA -0.585 44.563 45.100 0.080 0.000 0.976 157 G HN 0.433 nan 8.290 nan 0.000 0.487 158 D N 0.201 120.610 120.400 0.014 0.000 2.225 158 D HA 0.463 5.104 4.640 0.000 0.000 0.248 158 D C 0.028 176.229 176.300 -0.164 0.000 1.096 158 D CA 0.207 54.144 54.000 -0.104 0.000 0.863 158 D CB 2.131 42.868 40.800 -0.104 0.000 1.156 158 D HN 0.073 nan 8.370 nan 0.000 0.450 159 L N 1.663 122.722 121.223 -0.274 0.000 2.323 159 L HA 0.486 4.826 4.340 0.000 0.000 0.265 159 L C -1.014 175.638 176.870 -0.363 0.000 1.012 159 L CA -1.054 53.690 54.840 -0.159 0.000 0.820 159 L CB 1.388 43.453 42.059 0.010 0.000 1.334 159 L HN 0.284 nan 8.230 nan 0.000 0.427 160 Y N -0.540 119.902 120.300 0.238 0.000 2.391 160 Y HA 0.351 4.901 4.550 0.000 0.000 0.341 160 Y C 0.301 176.355 175.900 0.256 0.000 0.965 160 Y CA -0.867 57.359 58.100 0.211 0.000 1.067 160 Y CB 2.221 40.772 38.460 0.152 0.000 1.199 160 Y HN 0.511 nan 8.280 nan 0.000 0.450 161 S N 2.972 118.891 115.700 0.364 0.000 2.584 161 S HA 0.743 5.213 4.470 0.000 0.000 0.273 161 S C -0.629 174.028 174.600 0.095 0.000 1.311 161 S CA -0.568 57.772 58.200 0.233 0.000 1.034 161 S CB 0.778 64.120 63.200 0.236 0.000 0.939 161 S HN 0.545 nan 8.310 nan 0.000 0.513 162 I N 1.987 122.532 120.570 -0.042 0.000 2.447 162 I HA 0.231 4.401 4.170 0.000 0.000 0.287 162 I C -0.619 175.428 176.117 -0.118 0.000 1.023 162 I CA -0.676 60.585 61.300 -0.066 0.000 1.083 162 I CB 1.943 39.890 38.000 -0.089 0.000 1.245 162 I HN 0.511 nan 8.210 nan 0.000 0.434 163 Q N 5.292 125.046 119.800 -0.076 0.000 2.441 163 Q HA 0.245 4.585 4.340 0.000 0.000 0.234 163 Q C 0.075 176.023 176.000 -0.087 0.000 1.078 163 Q CA -0.331 55.423 55.803 -0.081 0.000 0.907 163 Q CB 1.069 29.780 28.738 -0.045 0.000 1.269 163 Q HN 0.742 nan 8.270 nan 0.000 0.502 164 S N 1.956 117.585 115.700 -0.119 0.000 2.579 164 S HA 0.321 4.791 4.470 0.000 0.000 0.275 164 S C 0.234 174.768 174.600 -0.110 0.000 1.345 164 S CA -0.531 57.595 58.200 -0.124 0.000 1.031 164 S CB 1.550 64.647 63.200 -0.173 0.000 0.892 164 S HN 0.345 nan 8.310 nan 0.000 0.529 165 E N 0.866 121.005 120.200 -0.101 0.000 2.264 165 E HA 0.485 4.835 4.350 0.000 0.000 0.260 165 E C -2.800 173.722 176.600 -0.129 0.000 0.961 165 E CA -2.509 53.835 56.400 -0.093 0.000 0.834 165 E CB 0.670 30.335 29.700 -0.058 0.000 1.230 165 E HN 0.370 nan 8.360 nan 0.000 0.412 166 P HA 0.002 nan 4.420 nan 0.000 0.264 166 P C -0.386 176.822 177.300 -0.153 0.000 1.193 166 P CA 0.589 63.587 63.100 -0.170 0.000 0.763 166 P CB 0.286 31.912 31.700 -0.124 0.000 0.810 167 K N -0.251 119.979 120.400 -0.283 0.000 3.274 167 K HA -0.276 4.044 4.320 0.000 0.000 0.300 167 K C 0.401 177.032 176.600 0.052 0.000 1.230 167 K CA 0.694 56.889 56.287 -0.154 0.000 0.884 167 K CB -1.399 31.187 32.500 0.144 0.000 1.242 167 K HN 0.614 nan 8.250 nan 0.000 0.467 168 Q N 1.132 120.892 119.800 -0.066 0.000 2.330 168 Q HA 0.238 4.578 4.340 0.000 0.000 0.279 168 Q C -0.763 175.329 176.000 0.154 0.000 1.024 168 Q CA 0.009 55.828 55.803 0.027 0.000 0.900 168 Q CB 0.523 29.243 28.738 -0.030 0.000 1.221 168 Q HN 0.263 nan 8.270 nan 0.000 0.396 169 L N 5.621 126.957 121.223 0.188 0.000 2.298 169 L HA 0.464 4.804 4.340 0.000 0.000 0.284 169 L C -1.589 175.425 176.870 0.239 0.000 1.013 169 L CA -0.331 54.663 54.840 0.256 0.000 0.824 169 L CB 1.349 43.499 42.059 0.150 0.000 1.221 169 L HN 0.601 nan 8.230 nan 0.000 0.418 170 I N 5.994 126.708 120.570 0.241 0.000 2.339 170 I HA 0.296 4.466 4.170 0.000 0.000 0.290 170 I C -0.959 175.302 176.117 0.239 0.000 0.994 170 I CA -0.363 61.053 61.300 0.193 0.000 1.191 170 I CB 1.207 39.273 38.000 0.110 0.000 1.343 170 I HN 0.444 nan 8.210 nan 0.000 0.458 171 Y N 5.673 125.922 120.300 -0.085 0.000 2.330 171 Y HA 0.632 5.182 4.550 0.000 0.000 0.336 171 Y C 0.014 175.777 175.900 -0.229 0.000 1.036 171 Y CA -0.773 57.108 58.100 -0.365 0.000 1.125 171 Y CB 1.612 39.781 38.460 -0.487 0.000 1.194 171 Y HN 0.533 nan 8.280 nan 0.000 0.469 172 S N 8.891 124.199 115.700 -0.654 0.000 2.745 172 S HA 0.541 5.011 4.470 0.000 0.000 0.283 172 S C -2.949 171.340 174.600 -0.517 0.000 1.170 172 S CA -1.650 56.395 58.200 -0.259 0.000 1.119 172 S CB 0.512 63.994 63.200 0.471 0.000 1.035 172 S HN 0.474 nan 8.310 nan 0.000 0.483 173 P HA 0.129 nan 4.420 nan 0.000 0.272 173 P C -0.307 176.972 177.300 -0.034 0.000 1.240 173 P CA -0.406 62.488 63.100 -0.343 0.000 0.791 173 P CB 0.254 31.904 31.700 -0.083 0.000 0.978 174 N N 1.203 119.815 118.700 -0.146 0.000 2.345 174 N HA -0.139 4.601 4.740 0.000 0.000 0.243 174 N C -0.072 175.230 175.510 -0.346 0.000 1.246 174 N CA -0.083 52.812 53.050 -0.259 0.000 0.863 174 N CB -0.350 37.901 38.487 -0.395 0.000 1.096 174 N HN 0.658 nan 8.380 nan 0.000 0.446 175 H N -2.637 116.288 119.070 -0.241 0.000 4.089 175 H HA -0.197 4.359 4.556 0.000 0.000 0.142 175 H C -0.790 174.413 175.328 -0.209 0.000 0.778 175 H CA 0.757 56.626 56.048 -0.298 0.000 1.258 175 H CB -1.385 28.239 29.762 -0.229 0.000 0.810 175 H HN 0.568 nan 8.280 nan 0.000 0.487 176 Y N 1.329 121.620 120.300 -0.016 0.000 2.304 176 Y HA 0.256 4.806 4.550 0.000 0.000 0.327 176 Y C 0.798 176.576 175.900 -0.205 0.000 1.209 176 Y CA -0.244 57.827 58.100 -0.050 0.000 1.299 176 Y CB 0.723 39.136 38.460 -0.080 0.000 1.249 176 Y HN 0.104 nan 8.280 nan 0.000 0.519 177 M N 5.720 125.331 119.600 0.018 0.000 2.188 177 M HA 0.299 4.779 4.480 0.000 0.000 0.357 177 M C -0.946 175.225 176.300 -0.215 0.000 1.204 177 M CA 0.025 55.215 55.300 -0.183 0.000 1.095 177 M CB 0.366 32.895 32.600 -0.119 0.000 1.604 177 M HN 0.896 nan 8.290 nan 0.000 0.464 178 H N 1.882 120.834 119.070 -0.196 0.000 2.990 178 H HA 0.908 5.464 4.556 0.000 0.000 0.336 178 H C -1.167 174.114 175.328 -0.077 0.000 1.306 178 H CA -1.085 54.901 56.048 -0.103 0.000 1.118 178 H CB 1.735 31.489 29.762 -0.013 0.000 1.856 178 H HN 0.806 nan 8.280 nan 0.000 0.538 179 G N -0.015 109.033 108.800 0.413 0.000 2.548 179 G HA2 0.479 4.439 3.960 0.000 0.000 0.301 179 G HA3 0.479 4.439 3.960 0.000 0.000 0.301 179 G C -1.995 173.209 174.900 0.507 0.000 1.349 179 G CA -0.520 44.861 45.100 0.468 0.000 0.792 179 G HN 0.817 nan 8.290 nan 0.000 0.481 180 F N -2.191 117.999 119.950 0.400 0.000 2.741 180 F HA 0.858 5.385 4.527 0.000 0.000 0.311 180 F C -1.626 174.338 175.800 0.273 0.000 1.149 180 F CA -1.340 56.758 58.000 0.163 0.000 0.930 180 F CB 1.645 40.645 39.000 -0.001 0.000 1.312 180 F HN 0.828 nan 8.300 nan 0.000 0.450 181 V N 1.401 121.530 119.914 0.359 0.000 3.049 181 V HA 0.513 4.633 4.120 0.000 0.000 0.309 181 V C -1.693 174.570 176.094 0.281 0.000 1.148 181 V CA -0.690 61.773 62.300 0.273 0.000 0.990 181 V CB 2.114 34.072 31.823 0.225 0.000 1.039 181 V HN 1.016 nan 8.190 nan 0.000 0.430 182 N N 6.180 125.018 118.700 0.231 0.000 2.469 182 N HA 0.462 5.202 4.740 0.000 0.000 0.239 182 N C -1.883 173.678 175.510 0.085 0.000 1.053 182 N CA -2.113 51.023 53.050 0.142 0.000 0.937 182 N CB 1.677 40.249 38.487 0.141 0.000 1.163 182 N HN 0.487 nan 8.380 nan 0.000 0.509 183 P HA 0.067 nan 4.420 nan 0.000 0.255 183 P C 0.163 177.477 177.300 0.024 0.000 1.248 183 P CA 0.185 63.308 63.100 0.039 0.000 0.807 183 P CB 0.052 31.772 31.700 0.033 0.000 1.150 184 T N -1.951 112.617 114.554 0.022 0.000 2.884 184 T HA 0.274 4.624 4.350 0.000 0.000 0.277 184 T C 0.739 175.449 174.700 0.017 0.000 0.976 184 T CA -0.425 61.682 62.100 0.012 0.000 0.956 184 T CB 0.834 69.703 68.868 0.002 0.000 1.113 184 T HN -0.149 nan 8.240 nan 0.000 0.554 185 D N -1.221 119.185 120.400 0.011 0.000 2.340 185 D HA 0.168 4.808 4.640 0.000 0.000 0.217 185 D C 0.066 176.374 176.300 0.013 0.000 1.081 185 D CA -0.340 53.667 54.000 0.012 0.000 0.842 185 D CB 0.034 40.839 40.800 0.007 0.000 0.934 185 D HN 0.254 nan 8.370 nan 0.000 0.511 186 K N -0.662 119.746 120.400 0.012 0.000 2.318 186 K HA 0.534 4.854 4.320 0.000 0.000 0.249 186 K C -0.260 176.352 176.600 0.020 0.000 0.942 186 K CA -0.761 55.533 56.287 0.012 0.000 0.808 186 K CB 1.584 34.085 32.500 0.001 0.000 1.189 186 K HN 0.079 nan 8.250 nan 0.000 0.428 187 T N 2.301 116.870 114.554 0.026 0.000 2.940 187 T HA 0.302 4.652 4.350 0.000 0.000 0.309 187 T C 0.111 174.822 174.700 0.018 0.000 1.056 187 T CA 0.128 62.251 62.100 0.038 0.000 1.137 187 T CB -0.105 68.791 68.868 0.046 0.000 0.976 187 T HN 0.278 nan 8.240 nan 0.000 0.547 188 L N 5.132 126.367 121.223 0.020 0.000 2.370 188 L HA 0.525 4.865 4.340 0.000 0.000 0.266 188 L C -2.178 174.668 176.870 -0.040 0.000 1.002 188 L CA -2.530 52.294 54.840 -0.027 0.000 0.818 188 L CB 2.621 44.652 42.059 -0.046 0.000 1.325 188 L HN 0.408 nan 8.230 nan 0.000 0.418 189 P HA 0.436 nan 4.420 nan 0.000 0.281 189 P C -1.175 175.972 177.300 -0.255 0.000 1.249 189 P CA -0.318 62.698 63.100 -0.140 0.000 0.810 189 P CB 2.404 34.006 31.700 -0.163 0.000 1.008 190 I N 0.889 121.277 120.570 -0.302 0.000 2.918 190 I HA 0.384 4.554 4.170 0.000 0.000 0.301 190 I C -1.669 174.106 176.117 -0.570 0.000 1.312 190 I CA -1.097 59.904 61.300 -0.498 0.000 1.007 190 I CB 2.420 40.029 38.000 -0.652 0.000 1.281 190 I HN -0.008 nan 8.210 nan 0.000 0.440 191 V N 6.158 125.724 119.914 -0.579 0.000 2.604 191 V HA 0.537 4.657 4.120 0.000 0.000 0.305 191 V C -0.976 174.721 176.094 -0.662 0.000 1.043 191 V CA -0.434 61.554 62.300 -0.519 0.000 0.888 191 V CB 1.728 33.404 31.823 -0.246 0.000 0.995 191 V HN 0.451 nan 8.190 nan 0.000 0.429 192 F N 2.853 122.528 119.950 -0.458 0.000 2.508 192 F HA 0.770 5.297 4.527 0.000 0.000 0.325 192 F C -0.095 175.207 175.800 -0.830 0.000 1.090 192 F CA -1.027 56.486 58.000 -0.812 0.000 0.945 192 F CB 2.102 40.233 39.000 -1.447 0.000 1.156 192 F HN 0.147 nan 8.300 nan 0.000 0.463 193 V N 2.053 121.658 119.914 -0.516 0.000 2.531 193 V HA 0.326 4.446 4.120 0.000 0.000 0.301 193 V C -1.254 174.745 176.094 -0.159 0.000 1.034 193 V CA -0.961 61.162 62.300 -0.294 0.000 0.865 193 V CB 1.777 33.419 31.823 -0.303 0.000 0.995 193 V HN 0.676 nan 8.190 nan 0.000 0.424 194 W N 5.687 127.128 121.300 0.235 0.000 2.362 194 W HA 0.558 5.218 4.660 0.000 0.000 0.316 194 W C -0.243 176.445 176.519 0.282 0.000 1.024 194 W CA -0.873 56.602 57.345 0.216 0.000 1.270 194 W CB 1.787 31.330 29.460 0.140 0.000 1.273 194 W HN 0.465 nan 8.180 nan 0.000 0.424 195 M N 4.126 124.040 119.600 0.523 0.000 2.180 195 M HA 0.364 4.844 4.480 0.000 0.000 0.350 195 M C 0.565 177.086 176.300 0.367 0.000 1.125 195 M CA -0.613 54.957 55.300 0.449 0.000 1.031 195 M CB 1.498 34.371 32.600 0.456 0.000 1.623 195 M HN 0.349 nan 8.290 nan 0.000 0.451 196 R N 4.083 124.779 120.500 0.327 0.000 2.502 196 R HA -0.001 4.339 4.340 0.000 0.000 0.292 196 R C -0.431 176.010 176.300 0.234 0.000 0.998 196 R CA 0.139 56.399 56.100 0.267 0.000 1.056 196 R CB 0.247 30.693 30.300 0.243 0.000 0.939 196 R HN 0.858 nan 8.270 nan 0.000 0.411 197 N N 1.733 120.562 118.700 0.215 0.000 2.476 197 N HA -0.021 4.719 4.740 0.000 0.000 0.287 197 N C 0.125 175.719 175.510 0.140 0.000 1.262 197 N CA -0.429 52.727 53.050 0.177 0.000 0.980 197 N CB 0.484 39.070 38.487 0.166 0.000 1.163 197 N HN 0.409 nan 8.380 nan 0.000 0.592 198 E N -1.406 118.865 120.200 0.119 0.000 2.427 198 E HA -0.007 4.343 4.350 0.000 0.000 0.196 198 E C 1.442 178.087 176.600 0.074 0.000 1.028 198 E CA 0.841 57.295 56.400 0.091 0.000 0.864 198 E CB -0.671 29.079 29.700 0.083 0.000 0.813 198 E HN 0.542 nan 8.360 nan 0.000 0.514 199 V N -2.833 117.136 119.914 0.091 0.000 3.660 199 V HA 0.533 4.653 4.120 0.000 0.000 0.276 199 V C 1.155 177.219 176.094 -0.050 0.000 1.317 199 V CA 0.065 62.402 62.300 0.061 0.000 1.097 199 V CB -0.233 31.671 31.823 0.135 0.000 0.863 199 V HN 0.264 nan 8.190 nan 0.000 0.438 200 A N 2.860 125.639 122.820 -0.069 0.000 2.540 200 A HA 0.533 4.853 4.320 0.000 0.000 0.239 200 A C -1.534 175.860 177.584 -0.317 0.000 1.061 200 A CA -0.551 51.274 52.037 -0.353 0.000 0.758 200 A CB -0.650 18.327 19.000 -0.039 0.000 0.991 200 A HN 0.513 nan 8.150 nan 0.000 0.502 201 P HA 0.155 nan 4.420 nan 0.000 0.273 201 P C -0.607 176.607 177.300 -0.144 0.000 1.250 201 P CA -0.398 62.512 63.100 -0.318 0.000 0.793 201 P CB 0.370 31.795 31.700 -0.459 0.000 1.011 202 D N -0.195 120.132 120.400 -0.122 0.000 2.343 202 D HA 0.242 4.882 4.640 0.000 0.000 0.255 202 D C -0.796 175.444 176.300 -0.101 0.000 1.187 202 D CA 0.161 54.171 54.000 0.017 0.000 0.875 202 D CB -0.318 40.510 40.800 0.048 0.000 1.136 202 D HN 0.041 nan 8.370 nan 0.000 0.469 203 F N 3.307 123.281 119.950 0.039 0.000 2.509 203 F HA 0.347 4.874 4.527 0.000 0.000 0.334 203 F C -1.029 174.698 175.800 -0.122 0.000 1.060 203 F CA -2.022 55.989 58.000 0.018 0.000 0.997 203 F CB 1.122 40.182 39.000 0.101 0.000 1.271 203 F HN 0.287 nan 8.300 nan 0.000 0.488 204 P HA -0.205 nan 4.420 nan 0.000 0.216 204 P C 0.763 177.657 177.300 -0.676 0.000 1.153 204 P CA 1.884 64.809 63.100 -0.292 0.000 0.858 204 P CB -0.067 31.487 31.700 -0.243 0.000 0.789 205 Y N -2.436 117.711 120.300 -0.254 0.000 2.490 205 Y HA 0.042 4.592 4.550 0.000 0.000 0.281 205 Y C 0.778 176.529 175.900 -0.248 0.000 1.174 205 Y CA 0.100 58.038 58.100 -0.270 0.000 1.295 205 Y CB -0.835 37.567 38.460 -0.097 0.000 1.062 205 Y HN 0.143 nan 8.280 nan 0.000 0.522 206 H N -0.657 118.536 119.070 0.205 0.000 2.861 206 H HA -0.179 4.377 4.556 0.000 0.000 0.289 206 H C 0.248 175.676 175.328 0.168 0.000 1.176 206 H CA 1.065 57.211 56.048 0.164 0.000 1.146 206 H CB -1.931 27.887 29.762 0.094 0.000 1.330 206 H HN 0.622 nan 8.280 nan 0.000 0.379 207 D N -0.827 119.707 120.400 0.223 0.000 2.363 207 D HA 0.275 4.915 4.640 0.000 0.000 0.214 207 D C 1.791 178.199 176.300 0.179 0.000 1.093 207 D CA 0.501 54.605 54.000 0.173 0.000 0.837 207 D CB 0.116 40.974 40.800 0.097 0.000 0.948 207 D HN 0.516 nan 8.370 nan 0.000 0.507 208 G N -0.268 108.657 108.800 0.208 0.000 2.176 208 G HA2 -0.147 3.813 3.960 0.000 0.000 0.253 208 G HA3 -0.147 3.813 3.960 0.000 0.000 0.253 208 G C 1.194 176.069 174.900 -0.043 0.000 0.979 208 G CA 0.437 45.662 45.100 0.209 0.000 0.641 208 G HN 1.398 nan 8.290 nan 0.000 0.530 209 G N -1.473 107.031 108.800 -0.494 0.000 2.218 209 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 209 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 209 G C 1.335 175.927 174.900 -0.514 0.000 0.994 209 G CA 0.847 45.256 45.100 -1.150 0.000 0.637 209 G HN 0.618 nan 8.290 nan 0.000 0.505 210 M N 0.377 119.770 119.600 -0.344 0.000 2.086 210 M HA 0.083 4.563 4.480 0.000 0.000 0.261 210 M C 2.415 178.514 176.300 -0.336 0.000 1.067 210 M CA 1.888 56.905 55.300 -0.473 0.000 1.116 210 M CB -1.116 31.053 32.600 -0.719 0.000 1.348 210 M HN 0.401 nan 8.290 nan 0.000 0.407 211 R N 1.074 121.488 120.500 -0.144 0.000 2.081 211 R HA -0.181 4.159 4.340 0.000 0.000 0.235 211 R C 1.739 177.987 176.300 -0.087 0.000 1.131 211 R CA 1.800 57.884 56.100 -0.028 0.000 0.960 211 R CB -0.263 29.967 30.300 -0.116 0.000 0.856 211 R HN 0.360 nan 8.270 nan 0.000 0.436 212 E N -0.438 119.692 120.200 -0.118 0.000 2.118 212 E HA -0.217 4.133 4.350 0.000 0.000 0.195 212 E C 1.666 178.041 176.600 -0.376 0.000 0.992 212 E CA 1.638 58.004 56.400 -0.056 0.000 0.804 212 E CB -0.522 29.285 29.700 0.178 0.000 0.741 212 E HN 0.403 nan 8.360 nan 0.000 0.458 213 Y N 0.221 119.938 120.300 -0.972 0.000 2.097 213 Y HA -0.260 4.290 4.550 0.000 0.000 0.282 213 Y C 1.704 177.135 175.900 -0.781 0.000 1.152 213 Y CA 1.590 58.827 58.100 -1.439 0.000 1.136 213 Y CB -0.515 37.092 38.460 -1.422 0.000 0.975 213 Y HN 0.002 nan 8.280 nan 0.000 0.498 214 F N 0.516 120.183 119.950 -0.472 0.000 2.186 214 F HA -0.147 4.380 4.527 0.000 0.000 0.299 214 F C 2.759 178.390 175.800 -0.281 0.000 1.090 214 F CA 1.781 59.527 58.000 -0.425 0.000 1.307 214 F CB -0.993 37.900 39.000 -0.179 0.000 1.019 214 F HN 0.144 nan 8.300 nan 0.000 0.489 215 Q N 0.064 119.849 119.800 -0.026 0.000 2.167 215 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 215 Q C 2.245 178.223 176.000 -0.036 0.000 0.970 215 Q CA 1.224 57.024 55.803 -0.006 0.000 0.855 215 Q CB -0.118 28.632 28.738 0.021 0.000 0.911 215 Q HN 0.372 nan 8.270 nan 0.000 0.438 216 A N -0.109 122.650 122.820 -0.101 0.000 1.898 216 A HA -0.082 4.238 4.320 0.000 0.000 0.214 216 A C 2.015 179.556 177.584 -0.072 0.000 1.183 216 A CA 1.396 53.405 52.037 -0.046 0.000 0.622 216 A CB -0.490 18.516 19.000 0.010 0.000 0.824 216 A HN 0.391 nan 8.150 nan 0.000 0.444 217 V N -2.949 116.856 119.914 -0.181 0.000 2.992 217 V HA 0.416 4.536 4.120 0.000 0.000 0.250 217 V C 1.185 177.223 176.094 -0.093 0.000 1.090 217 V CA 0.643 62.858 62.300 -0.143 0.000 1.101 217 V CB -0.973 30.707 31.823 -0.239 0.000 0.743 217 V HN 0.442 nan 8.190 nan 0.000 0.468 218 G N 1.681 110.422 108.800 -0.097 0.000 2.434 218 G HA2 0.677 4.637 3.960 0.000 0.000 0.330 218 G HA3 0.677 4.637 3.960 0.000 0.000 0.330 218 G C -2.963 171.923 174.900 -0.024 0.000 1.155 218 G CA -1.582 43.472 45.100 -0.077 0.000 0.917 218 G HN 0.327 nan 8.290 nan 0.000 0.493 219 P HA 0.280 nan 4.420 nan 0.000 0.279 219 P C -0.316 177.016 177.300 0.052 0.000 1.239 219 P CA -0.769 62.352 63.100 0.034 0.000 0.789 219 P CB 1.469 33.199 31.700 0.050 0.000 0.933 220 R N 2.901 123.429 120.500 0.046 0.000 2.585 220 R HA 0.101 4.441 4.340 0.000 0.000 0.275 220 R C -0.155 176.177 176.300 0.053 0.000 1.018 220 R CA 0.353 56.485 56.100 0.052 0.000 1.072 220 R CB -0.971 29.355 30.300 0.043 0.000 0.953 220 R HN 0.414 nan 8.270 nan 0.000 0.419 221 I N 5.008 125.616 120.570 0.062 0.000 2.363 221 I HA 0.039 4.209 4.170 0.000 0.000 0.292 221 I C 1.343 177.477 176.117 0.028 0.000 1.075 221 I CA 0.094 61.418 61.300 0.040 0.000 1.333 221 I CB 1.136 39.168 38.000 0.052 0.000 1.415 221 I HN 0.879 nan 8.210 nan 0.000 0.502 222 T N 0.029 114.591 114.554 0.012 0.000 3.067 222 T HA 0.048 4.398 4.350 0.000 0.000 0.257 222 T C 0.389 175.092 174.700 0.005 0.000 1.105 222 T CA 0.199 62.306 62.100 0.012 0.000 1.104 222 T CB 0.117 68.991 68.868 0.009 0.000 0.925 222 T HN 0.505 nan 8.240 nan 0.000 0.498 223 D N -0.175 120.220 120.400 -0.007 0.000 2.452 223 D HA 0.264 4.904 4.640 0.000 0.000 0.226 223 D C 0.701 176.985 176.300 -0.026 0.000 1.366 223 D CA -0.487 53.505 54.000 -0.012 0.000 0.986 223 D CB 0.897 41.687 40.800 -0.017 0.000 1.420 223 D HN 0.069 nan 8.370 nan 0.000 0.583 224 L N 2.383 123.599 121.223 -0.012 0.000 2.261 224 L HA -0.114 4.226 4.340 0.000 0.000 0.216 224 L C 1.648 178.499 176.870 -0.032 0.000 1.114 224 L CA 0.755 55.585 54.840 -0.017 0.000 0.777 224 L CB -0.114 41.952 42.059 0.011 0.000 0.910 224 L HN 0.357 nan 8.230 nan 0.000 0.440 225 N N -0.212 118.473 118.700 -0.026 0.000 2.463 225 N HA -0.071 4.669 4.740 0.000 0.000 0.181 225 N C 0.423 175.907 175.510 -0.043 0.000 1.078 225 N CA 0.536 53.569 53.050 -0.028 0.000 0.902 225 N CB -0.035 38.443 38.487 -0.016 0.000 0.970 225 N HN 0.215 nan 8.380 nan 0.000 0.451 226 N N 0.656 119.322 118.700 -0.057 0.000 2.716 226 N HA 0.183 4.924 4.740 0.000 0.000 0.245 226 N C -1.081 174.366 175.510 -0.104 0.000 1.495 226 N CA -0.163 52.847 53.050 -0.068 0.000 0.759 226 N CB 0.122 38.583 38.487 -0.045 0.000 1.261 226 N HN -0.063 nan 8.380 nan 0.000 0.515 227 L N 1.546 122.667 121.223 -0.170 0.000 2.483 227 L HA 0.278 4.618 4.340 0.000 0.000 0.276 227 L C -1.358 175.363 176.870 -0.248 0.000 1.213 227 L CA -1.108 53.556 54.840 -0.294 0.000 0.843 227 L CB 0.053 41.776 42.059 -0.560 0.000 1.107 227 L HN 0.316 nan 8.230 nan 0.000 0.487 228 P HA 0.061 nan 4.420 nan 0.000 0.271 228 P C -0.888 176.369 177.300 -0.071 0.000 1.218 228 P CA -0.348 62.696 63.100 -0.093 0.000 0.780 228 P CB 0.523 32.215 31.700 -0.012 0.000 0.901 229 E N 1.964 122.152 120.200 -0.020 0.000 2.290 229 E HA 0.170 4.520 4.350 0.000 0.000 0.277 229 E C 0.214 176.848 176.600 0.056 0.000 1.035 229 E CA -0.343 56.067 56.400 0.017 0.000 0.873 229 E CB 0.495 30.197 29.700 0.004 0.000 1.029 229 E HN 0.416 nan 8.360 nan 0.000 0.419 230 L N 2.580 123.859 121.223 0.094 0.000 2.456 230 L HA 0.057 4.398 4.340 0.000 0.000 0.272 230 L C 1.189 178.070 176.870 0.018 0.000 1.189 230 L CA 0.134 55.005 54.840 0.053 0.000 0.846 230 L CB 0.230 42.301 42.059 0.021 0.000 1.111 230 L HN 0.530 nan 8.230 nan 0.000 0.475 231 T N -1.879 112.678 114.554 0.005 0.000 2.943 231 T HA 0.247 4.597 4.350 0.000 0.000 0.284 231 T C 0.941 175.640 174.700 -0.001 0.000 1.015 231 T CA -0.947 61.155 62.100 0.004 0.000 1.042 231 T CB 1.243 70.115 68.868 0.007 0.000 1.055 231 T HN 0.451 nan 8.240 nan 0.000 0.500 232 N N 0.982 119.683 118.700 0.002 0.000 2.149 232 N HA -0.112 4.628 4.740 0.000 0.000 0.188 232 N C 2.179 177.695 175.510 0.010 0.000 1.019 232 N CA 1.600 54.653 53.050 0.005 0.000 0.857 232 N CB -0.949 37.541 38.487 0.006 0.000 0.997 232 N HN 0.843 nan 8.380 nan 0.000 0.426 233 A N 1.167 123.994 122.820 0.011 0.000 1.877 233 A HA -0.189 4.131 4.320 0.000 0.000 0.216 233 A C 2.212 179.808 177.584 0.019 0.000 1.186 233 A CA 1.421 53.468 52.037 0.017 0.000 0.620 233 A CB -0.669 18.341 19.000 0.016 0.000 0.822 233 A HN 0.331 nan 8.150 nan 0.000 0.443 234 Q N -0.732 119.072 119.800 0.008 0.000 2.061 234 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 234 Q C 2.411 178.416 176.000 0.009 0.000 0.984 234 Q CA 1.676 57.478 55.803 -0.001 0.000 0.846 234 Q CB -0.195 28.528 28.738 -0.026 0.000 0.902 234 Q HN 0.585 nan 8.270 nan 0.000 0.421 235 R N -0.024 120.471 120.500 -0.009 0.000 2.081 235 R HA -0.112 4.229 4.340 0.000 0.000 0.235 235 R C 2.278 178.623 176.300 0.075 0.000 1.131 235 R CA 1.153 57.253 56.100 0.001 0.000 0.960 235 R CB -0.381 29.905 30.300 -0.023 0.000 0.856 235 R HN 0.228 nan 8.270 nan 0.000 0.436 236 A N 1.292 124.146 122.820 0.056 0.000 1.877 236 A HA -0.095 4.225 4.320 0.000 0.000 0.216 236 A C 2.378 180.010 177.584 0.081 0.000 1.186 236 A CA 1.650 53.726 52.037 0.064 0.000 0.620 236 A CB -0.599 18.427 19.000 0.043 0.000 0.822 236 A HN 0.388 nan 8.150 nan 0.000 0.443 237 A N -1.501 121.365 122.820 0.077 0.000 1.972 237 A HA -0.060 4.260 4.320 0.000 0.000 0.219 237 A C 1.961 179.615 177.584 0.116 0.000 1.169 237 A CA 1.497 53.583 52.037 0.081 0.000 0.635 237 A CB -0.729 18.305 19.000 0.057 0.000 0.810 237 A HN 0.593 nan 8.150 nan 0.000 0.446 238 F N 0.747 120.671 119.950 -0.042 0.000 2.192 238 F HA -0.165 4.362 4.527 0.000 0.000 0.301 238 F C 2.389 178.231 175.800 0.070 0.000 1.079 238 F CA 1.144 59.117 58.000 -0.045 0.000 1.303 238 F CB -0.196 38.751 39.000 -0.087 0.000 1.024 238 F HN 0.266 nan 8.300 nan 0.000 0.494 239 A N -0.917 121.965 122.820 0.104 0.000 1.901 239 A HA -0.018 4.302 4.320 0.000 0.000 0.210 239 A C 2.270 179.856 177.584 0.004 0.000 1.208 239 A CA 1.126 53.169 52.037 0.009 0.000 0.644 239 A CB -1.173 17.849 19.000 0.037 0.000 0.863 239 A HN 0.387 nan 8.150 nan 0.000 0.454 240 S N -0.069 115.654 115.700 0.038 0.000 2.406 240 S HA -0.086 4.384 4.470 0.000 0.000 0.228 240 S C 1.362 175.983 174.600 0.036 0.000 1.020 240 S CA 1.242 59.460 58.200 0.029 0.000 0.965 240 S CB -0.278 62.943 63.200 0.036 0.000 0.798 240 S HN 0.489 nan 8.310 nan 0.000 0.488 241 E N 1.504 121.755 120.200 0.085 0.000 2.435 241 E HA 0.267 4.617 4.350 0.000 0.000 0.195 241 E C 2.201 178.910 176.600 0.181 0.000 1.029 241 E CA 0.660 57.153 56.400 0.154 0.000 0.865 241 E CB -0.365 29.489 29.700 0.257 0.000 0.833 241 E HN 0.654 nan 8.360 nan 0.000 0.510 242 A N 2.391 125.242 122.820 0.052 0.000 1.892 242 A HA -0.152 4.168 4.320 0.000 0.000 0.218 242 A C -0.274 177.187 177.584 -0.205 0.000 1.188 242 A CA 1.377 53.294 52.037 -0.200 0.000 0.631 242 A CB -1.480 17.295 19.000 -0.375 0.000 0.822 242 A HN 0.155 nan 8.150 nan 0.000 0.447 243 P HA -0.170 nan 4.420 nan 0.000 0.219 243 P C 1.534 178.722 177.300 -0.186 0.000 1.146 243 P CA 1.909 64.894 63.100 -0.191 0.000 0.808 243 P CB -0.207 31.406 31.700 -0.146 0.000 0.779 244 K N -2.274 118.033 120.400 -0.155 0.000 2.280 244 K HA -0.125 4.195 4.320 0.000 0.000 0.202 244 K C 1.164 177.593 176.600 -0.284 0.000 1.047 244 K CA 1.233 57.376 56.287 -0.240 0.000 0.942 244 K CB -2.135 30.154 32.500 -0.351 0.000 0.739 244 K HN 0.340 nan 8.250 nan 0.000 0.457 245 Y N 0.707 120.983 120.300 -0.039 0.000 2.658 245 Y HA 0.468 5.018 4.550 0.000 0.000 0.276 245 Y C 1.428 177.053 175.900 -0.457 0.000 1.167 245 Y CA -0.594 57.462 58.100 -0.074 0.000 1.230 245 Y CB 0.242 38.520 38.460 -0.303 0.000 1.144 245 Y HN 0.353 nan 8.280 nan 0.000 0.529 246 G N 1.408 109.759 108.800 -0.748 0.000 2.256 246 G HA2 -0.280 3.680 3.960 0.000 0.000 0.272 246 G HA3 -0.280 3.680 3.960 0.000 0.000 0.272 246 G C -0.408 174.207 174.900 -0.475 0.000 1.076 246 G CA 0.142 44.457 45.100 -1.310 0.000 0.882 246 G HN 0.400 nan 8.290 nan 0.000 0.497 247 I N -0.515 119.830 120.570 -0.374 0.000 2.569 247 I HA 0.326 4.496 4.170 0.000 0.000 0.290 247 I C -0.807 175.181 176.117 -0.215 0.000 1.088 247 I CA -1.156 59.942 61.300 -0.337 0.000 1.047 247 I CB 2.083 39.687 38.000 -0.660 0.000 1.237 247 I HN -0.085 nan 8.210 nan 0.000 0.421 248 N N 4.782 123.440 118.700 -0.070 0.000 2.462 248 N HA 0.248 4.988 4.740 0.000 0.000 0.242 248 N C -0.810 174.734 175.510 0.057 0.000 1.010 248 N CA -0.365 52.680 53.050 -0.009 0.000 0.939 248 N CB 1.489 39.979 38.487 0.005 0.000 1.127 248 N HN 0.476 nan 8.380 nan 0.000 0.509 249 Q N 1.648 121.423 119.800 -0.042 0.000 2.348 249 Q HA 0.317 4.657 4.340 0.000 0.000 0.265 249 Q C -0.416 175.465 176.000 -0.199 0.000 0.998 249 Q CA -0.703 55.029 55.803 -0.118 0.000 0.831 249 Q CB 0.730 29.278 28.738 -0.316 0.000 1.251 249 Q HN 0.582 nan 8.270 nan 0.000 0.456 250 S N 2.057 117.424 115.700 -0.554 0.000 2.584 250 S HA 0.181 4.652 4.470 0.000 0.000 0.270 250 S C 0.713 175.089 174.600 -0.374 0.000 1.346 250 S CA 0.070 57.743 58.200 -0.878 0.000 1.018 250 S CB 1.014 63.324 63.200 -1.484 0.000 0.899 250 S HN 0.794 nan 8.310 nan 0.000 0.542 251 S N -0.354 115.164 115.700 -0.303 0.000 2.524 251 S HA 0.265 4.735 4.470 0.000 0.000 0.215 251 S C -0.094 174.555 174.600 0.083 0.000 0.986 251 S CA -0.504 57.676 58.200 -0.033 0.000 0.911 251 S CB -0.664 62.579 63.200 0.071 0.000 0.805 251 S HN 0.977 nan 8.310 nan 0.000 0.501 252 Y N -3.152 117.090 120.300 -0.096 0.000 2.597 252 Y HA 0.692 5.242 4.550 0.000 0.000 0.340 252 Y C 0.404 176.268 175.900 -0.061 0.000 1.097 252 Y CA -2.164 55.915 58.100 -0.035 0.000 1.037 252 Y CB 0.100 38.550 38.460 -0.017 0.000 1.305 252 Y HN -0.120 nan 8.280 nan 0.000 0.463 253 F N 1.753 121.711 119.950 0.013 0.000 2.161 253 F HA -0.110 4.417 4.527 0.000 0.000 0.300 253 F C 1.544 177.248 175.800 -0.160 0.000 1.089 253 F CA 1.899 59.840 58.000 -0.099 0.000 1.282 253 F CB 0.196 39.158 39.000 -0.062 0.000 1.010 253 F HN 0.499 nan 8.300 nan 0.000 0.485 254 M N -0.173 119.423 119.600 -0.007 0.000 2.495 254 M HA 0.018 4.498 4.480 0.000 0.000 0.237 254 M C 1.797 177.982 176.300 -0.192 0.000 1.131 254 M CA 0.375 55.635 55.300 -0.065 0.000 1.032 254 M CB -0.871 31.836 32.600 0.178 0.000 1.513 254 M HN 0.302 nan 8.290 nan 0.000 0.488 255 E N 0.440 120.216 120.200 -0.707 0.000 2.070 255 E HA -0.220 4.130 4.350 0.000 0.000 0.197 255 E C 0.702 177.181 176.600 -0.201 0.000 1.004 255 E CA 1.568 57.489 56.400 -0.798 0.000 0.805 255 E CB 0.233 29.089 29.700 -1.406 0.000 0.744 255 E HN 0.405 nan 8.360 nan 0.000 0.451 256 Y N -0.818 119.244 120.300 -0.396 0.000 2.458 256 Y HA 0.247 4.798 4.550 0.000 0.000 0.256 256 Y C 0.005 175.743 175.900 -0.270 0.000 1.159 256 Y CA -0.327 57.582 58.100 -0.318 0.000 1.261 256 Y CB 0.606 38.848 38.460 -0.363 0.000 1.119 256 Y HN -0.190 nan 8.280 nan 0.000 0.524 257 V N 0.659 120.493 119.914 -0.133 0.000 2.417 257 V HA 0.241 4.361 4.120 0.000 0.000 0.291 257 V C 0.457 176.501 176.094 -0.084 0.000 1.024 257 V CA -0.574 61.628 62.300 -0.163 0.000 0.861 257 V CB 1.843 33.469 31.823 -0.329 0.000 0.985 257 V HN 0.038 nan 8.190 nan 0.000 0.436 258 N N 2.200 120.863 118.700 -0.061 0.000 2.428 258 N HA 0.063 4.803 4.740 0.000 0.000 0.181 258 N C 0.548 176.037 175.510 -0.035 0.000 1.028 258 N CA 1.102 54.133 53.050 -0.031 0.000 0.877 258 N CB 0.546 39.023 38.487 -0.017 0.000 1.064 258 N HN 0.896 nan 8.380 nan 0.000 0.434 259 T N -2.083 112.433 114.554 -0.063 0.000 2.868 259 T HA 0.601 4.952 4.350 0.000 0.000 0.306 259 T C -0.870 173.770 174.700 -0.101 0.000 1.224 259 T CA -0.801 61.261 62.100 -0.064 0.000 1.012 259 T CB 1.507 70.334 68.868 -0.068 0.000 1.221 259 T HN -0.042 nan 8.240 nan 0.000 0.499 260 I N 2.129 122.664 120.570 -0.058 0.000 2.439 260 I HA 0.532 4.702 4.170 0.000 0.000 0.285 260 I C -0.142 175.975 176.117 -0.001 0.000 1.021 260 I CA -0.711 60.569 61.300 -0.033 0.000 1.091 260 I CB 1.886 39.904 38.000 0.030 0.000 1.242 260 I HN 0.810 nan 8.210 nan 0.000 0.439 261 S N 3.292 118.970 115.700 -0.037 0.000 2.532 261 S HA 0.339 4.809 4.470 0.000 0.000 0.301 261 S C 0.234 174.951 174.600 0.194 0.000 1.083 261 S CA -0.713 57.525 58.200 0.064 0.000 1.025 261 S CB 1.451 64.677 63.200 0.044 0.000 1.056 261 S HN 0.688 nan 8.310 nan 0.000 0.494 262 D N 1.442 121.949 120.400 0.179 0.000 2.328 262 D HA 0.134 4.774 4.640 0.000 0.000 0.226 262 D C 0.626 177.033 176.300 0.179 0.000 1.066 262 D CA 0.022 54.126 54.000 0.173 0.000 0.861 262 D CB -0.566 40.304 40.800 0.115 0.000 0.912 262 D HN 0.533 nan 8.370 nan 0.000 0.521 263 K N 1.174 121.719 120.400 0.243 0.000 2.111 263 K HA 0.301 4.621 4.320 0.000 0.000 0.249 263 K C 0.121 176.769 176.600 0.080 0.000 1.157 263 K CA -0.654 55.733 56.287 0.166 0.000 1.048 263 K CB -0.947 31.659 32.500 0.177 0.000 1.498 263 K HN 0.238 nan 8.250 nan 0.000 0.344 264 L N 3.795 125.040 121.223 0.036 0.000 2.600 264 L HA 0.243 4.584 4.340 0.000 0.000 0.278 264 L C -2.384 174.385 176.870 -0.168 0.000 1.139 264 L CA -2.274 52.531 54.840 -0.058 0.000 0.933 264 L CB 0.305 42.359 42.059 -0.008 0.000 1.266 264 L HN 0.351 nan 8.230 nan 0.000 0.471 265 P HA 0.166 nan 4.420 nan 0.000 0.271 265 P C 0.482 177.684 177.300 -0.163 0.000 1.220 265 P CA -0.013 62.928 63.100 -0.266 0.000 0.768 265 P CB 1.012 32.479 31.700 -0.388 0.000 0.848 266 A N 3.006 125.762 122.820 -0.105 0.000 1.997 266 A HA -0.290 4.030 4.320 0.000 0.000 0.221 266 A C 2.156 179.694 177.584 -0.076 0.000 1.172 266 A CA 2.328 54.320 52.037 -0.076 0.000 0.645 266 A CB -1.330 17.640 19.000 -0.051 0.000 0.813 266 A HN 0.600 nan 8.150 nan 0.000 0.454 267 Q N -0.205 119.552 119.800 -0.073 0.000 2.002 267 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 267 Q C 2.135 178.087 176.000 -0.080 0.000 0.988 267 Q CA 1.542 57.315 55.803 -0.051 0.000 0.843 267 Q CB -1.324 27.404 28.738 -0.018 0.000 0.908 267 Q HN 0.760 nan 8.270 nan 0.000 0.420 268 I N 1.599 122.096 120.570 -0.121 0.000 2.091 268 I HA -0.287 3.883 4.170 0.000 0.000 0.239 268 I C 2.922 178.901 176.117 -0.230 0.000 1.061 268 I CA 1.613 62.776 61.300 -0.228 0.000 1.317 268 I CB -0.897 36.967 38.000 -0.226 0.000 1.031 268 I HN 0.493 nan 8.210 nan 0.000 0.401 269 A N 0.805 123.528 122.820 -0.162 0.000 1.986 269 A HA -0.304 4.016 4.320 0.000 0.000 0.220 269 A C 2.516 180.043 177.584 -0.096 0.000 1.171 269 A CA 2.685 54.649 52.037 -0.121 0.000 0.640 269 A CB -0.916 18.034 19.000 -0.085 0.000 0.811 269 A HN 0.464 nan 8.150 nan 0.000 0.451 270 K N -0.263 120.083 120.400 -0.091 0.000 2.296 270 K HA 0.358 4.678 4.320 0.000 0.000 0.200 270 K C 0.829 177.380 176.600 -0.082 0.000 1.048 270 K CA 0.764 57.005 56.287 -0.077 0.000 0.966 270 K CB -1.083 31.381 32.500 -0.060 0.000 0.754 270 K HN 0.558 nan 8.250 nan 0.000 0.466 271 L N 2.535 123.707 121.223 -0.086 0.000 2.678 271 L HA 0.011 4.351 4.340 0.000 0.000 0.285 271 L C 0.301 177.182 176.870 0.019 0.000 1.233 271 L CA 0.457 55.279 54.840 -0.031 0.000 0.920 271 L CB 0.096 42.086 42.059 -0.116 0.000 1.176 271 L HN 0.491 nan 8.230 nan 0.000 0.495 272 K N 1.280 121.694 120.400 0.022 0.000 2.562 272 K HA 0.494 4.814 4.320 0.000 0.000 0.267 272 K C -0.963 175.453 176.600 -0.305 0.000 0.938 272 K CA -1.129 55.091 56.287 -0.111 0.000 0.840 272 K CB 1.937 34.298 32.500 -0.232 0.000 1.390 272 K HN 0.537 nan 8.250 nan 0.000 0.428 273 N N 0.390 118.799 118.700 -0.487 0.000 2.700 273 N HA 0.207 4.947 4.740 0.000 0.000 0.242 273 N C -0.734 174.762 175.510 -0.024 0.000 1.541 273 N CA -0.309 52.510 53.050 -0.385 0.000 0.764 273 N CB 0.912 38.871 38.487 -0.879 0.000 1.319 273 N HN 0.665 nan 8.380 nan 0.000 0.518 274 D N 0.590 120.988 120.400 -0.003 0.000 2.178 274 D HA -0.137 4.503 4.640 0.000 0.000 0.201 274 D C 1.637 177.903 176.300 -0.055 0.000 0.980 274 D CA 0.880 54.881 54.000 0.001 0.000 0.842 274 D CB 0.430 41.319 40.800 0.147 0.000 0.948 274 D HN 0.564 nan 8.370 nan 0.000 0.472 275 K N 0.677 121.056 120.400 -0.035 0.000 2.009 275 K HA -0.181 4.139 4.320 0.000 0.000 0.210 275 K C 1.303 177.850 176.600 -0.090 0.000 1.049 275 K CA 1.607 57.870 56.287 -0.040 0.000 0.929 275 K CB 0.094 32.583 32.500 -0.019 0.000 0.714 275 K HN -0.081 nan 8.250 nan 0.000 0.440 276 D N 0.720 121.070 120.400 -0.084 0.000 2.117 276 D HA -0.151 4.490 4.640 0.000 0.000 0.198 276 D C 1.898 177.934 176.300 -0.440 0.000 0.982 276 D CA 0.706 54.617 54.000 -0.147 0.000 0.828 276 D CB -0.220 40.608 40.800 0.046 0.000 0.967 276 D HN 0.156 nan 8.370 nan 0.000 0.464 277 L N 1.422 122.251 121.223 -0.656 0.000 2.042 277 L HA -0.161 4.179 4.340 0.000 0.000 0.210 277 L C 1.927 178.461 176.870 -0.559 0.000 1.076 277 L CA 1.795 56.044 54.840 -0.985 0.000 0.749 277 L CB -0.482 40.801 42.059 -1.294 0.000 0.893 277 L HN -0.059 nan 8.230 nan 0.000 0.432 278 E N -0.968 119.056 120.200 -0.293 0.000 2.085 278 E HA -0.291 4.059 4.350 0.000 0.000 0.194 278 E C 2.266 178.779 176.600 -0.146 0.000 0.994 278 E CA 1.231 57.566 56.400 -0.108 0.000 0.801 278 E CB -0.136 29.556 29.700 -0.013 0.000 0.743 278 E HN 0.292 nan 8.360 nan 0.000 0.453 279 R N 0.762 121.160 120.500 -0.170 0.000 2.091 279 R HA -0.099 4.241 4.340 0.000 0.000 0.238 279 R C 1.992 178.179 176.300 -0.188 0.000 1.136 279 R CA 1.660 57.680 56.100 -0.134 0.000 0.959 279 R CB -0.219 30.019 30.300 -0.103 0.000 0.856 279 R HN 0.177 nan 8.270 nan 0.000 0.437 280 M N -0.785 118.580 119.600 -0.392 0.000 2.200 280 M HA -0.107 4.373 4.480 0.000 0.000 0.265 280 M C 2.081 178.164 176.300 -0.362 0.000 1.066 280 M CA 1.211 56.130 55.300 -0.635 0.000 1.127 280 M CB -0.086 31.707 32.600 -1.345 0.000 1.379 280 M HN -0.006 nan 8.290 nan 0.000 0.420 281 V N 0.921 120.656 119.914 -0.298 0.000 2.332 281 V HA -0.270 3.850 4.120 0.000 0.000 0.248 281 V C 2.061 178.126 176.094 -0.049 0.000 1.055 281 V CA 1.948 64.164 62.300 -0.140 0.000 1.038 281 V CB -0.778 30.985 31.823 -0.099 0.000 0.651 281 V HN 0.499 nan 8.190 nan 0.000 0.450 282 E N -0.185 119.986 120.200 -0.048 0.000 2.058 282 E HA -0.205 4.145 4.350 0.000 0.000 0.194 282 E C 2.235 178.866 176.600 0.052 0.000 0.997 282 E CA 1.684 58.083 56.400 -0.001 0.000 0.801 282 E CB -0.299 29.398 29.700 -0.006 0.000 0.746 282 E HN 0.488 nan 8.360 nan 0.000 0.450 283 V N 1.416 121.380 119.914 0.084 0.000 2.295 283 V HA -0.256 3.864 4.120 0.000 0.000 0.246 283 V C 2.269 178.498 176.094 0.225 0.000 1.049 283 V CA 1.571 63.979 62.300 0.180 0.000 1.024 283 V CB -0.431 31.574 31.823 0.302 0.000 0.648 283 V HN 0.237 nan 8.190 nan 0.000 0.447 284 I N -0.084 120.620 120.570 0.225 0.000 2.179 284 I HA -0.258 3.912 4.170 0.000 0.000 0.242 284 I C 2.579 178.814 176.117 0.196 0.000 1.088 284 I CA 1.779 63.213 61.300 0.224 0.000 1.357 284 I CB -0.438 37.658 38.000 0.159 0.000 1.051 284 I HN 0.365 nan 8.210 nan 0.000 0.409 285 E N 0.812 121.078 120.200 0.110 0.000 2.077 285 E HA -0.212 4.138 4.350 0.000 0.000 0.193 285 E C 2.358 179.000 176.600 0.070 0.000 0.989 285 E CA 1.264 57.706 56.400 0.069 0.000 0.800 285 E CB -0.213 29.502 29.700 0.026 0.000 0.746 285 E HN 0.533 nan 8.360 nan 0.000 0.452 286 A N 1.237 124.110 122.820 0.089 0.000 1.877 286 A HA -0.196 4.124 4.320 0.000 0.000 0.216 286 A C 1.999 179.636 177.584 0.089 0.000 1.186 286 A CA 1.175 53.257 52.037 0.075 0.000 0.620 286 A CB -0.796 18.254 19.000 0.084 0.000 0.822 286 A HN 0.344 nan 8.150 nan 0.000 0.443 287 F N 1.716 121.686 119.950 0.034 0.000 2.091 287 F HA -0.251 4.277 4.527 0.000 0.000 0.299 287 F C 1.899 177.710 175.800 0.019 0.000 1.103 287 F CA 2.235 60.252 58.000 0.030 0.000 1.228 287 F CB -0.365 38.657 39.000 0.036 0.000 0.984 287 F HN 0.214 nan 8.300 nan 0.000 0.477 288 N N 0.541 119.211 118.700 -0.050 0.000 2.289 288 N HA -0.119 4.621 4.740 0.000 0.000 0.184 288 N C 1.718 177.123 175.510 -0.175 0.000 1.016 288 N CA 1.034 53.995 53.050 -0.147 0.000 0.872 288 N CB -0.381 38.121 38.487 0.024 0.000 0.973 288 N HN 0.424 nan 8.380 nan 0.000 0.433 289 R N -0.532 119.897 120.500 -0.119 0.000 2.299 289 R HA 0.097 4.437 4.340 0.000 0.000 0.197 289 R C 0.877 177.101 176.300 -0.126 0.000 0.971 289 R CA 0.613 56.656 56.100 -0.096 0.000 1.030 289 R CB 0.208 30.479 30.300 -0.048 0.000 0.932 289 R HN 0.243 nan 8.270 nan 0.000 0.477 290 G N 1.230 109.906 108.800 -0.207 0.000 2.176 290 G HA2 -0.232 3.728 3.960 0.000 0.000 0.232 290 G HA3 -0.232 3.728 3.960 0.000 0.000 0.232 290 G C -0.239 174.598 174.900 -0.104 0.000 0.986 290 G CA -0.087 44.898 45.100 -0.190 0.000 0.643 290 G HN 0.359 nan 8.290 nan 0.000 0.522 291 D N 0.802 121.165 120.400 -0.062 0.000 2.472 291 D HA 0.299 4.939 4.640 0.000 0.000 0.248 291 D C 1.358 177.682 176.300 0.039 0.000 1.174 291 D CA 0.413 54.414 54.000 0.002 0.000 0.883 291 D CB 0.779 41.596 40.800 0.029 0.000 1.149 291 D HN 0.170 nan 8.370 nan 0.000 0.488 292 K N 1.320 121.742 120.400 0.037 0.000 2.404 292 K HA -0.001 4.319 4.320 0.000 0.000 0.194 292 K C 1.897 178.538 176.600 0.068 0.000 1.023 292 K CA 0.562 56.884 56.287 0.059 0.000 1.094 292 K CB -0.097 32.426 32.500 0.038 0.000 0.841 292 K HN 0.598 nan 8.250 nan 0.000 0.523 293 S N 0.174 115.912 115.700 0.063 0.000 2.561 293 S HA 0.006 4.477 4.470 0.000 0.000 0.225 293 S C 0.921 175.567 174.600 0.078 0.000 0.977 293 S CA 0.234 58.470 58.200 0.060 0.000 0.926 293 S CB -0.693 62.535 63.200 0.048 0.000 0.769 293 S HN 0.320 nan 8.310 nan 0.000 0.533 294 V N -2.164 117.816 119.914 0.110 0.000 3.113 294 V HA 0.844 4.964 4.120 0.000 0.000 0.316 294 V C -0.686 175.502 176.094 0.156 0.000 1.125 294 V CA -0.716 61.659 62.300 0.126 0.000 1.026 294 V CB 1.523 33.438 31.823 0.153 0.000 1.080 294 V HN 0.149 nan 8.190 nan 0.000 0.444 295 T N 0.918 115.531 114.554 0.097 0.000 2.881 295 T HA 0.626 4.976 4.350 0.000 0.000 0.290 295 T C -0.810 173.800 174.700 -0.151 0.000 1.000 295 T CA -0.248 61.892 62.100 0.067 0.000 0.978 295 T CB 1.150 70.061 68.868 0.072 0.000 0.997 295 T HN 1.006 nan 8.240 nan 0.000 0.443 296 c N 2.941 121.267 118.600 -0.458 0.000 2.498 296 c HA 0.959 5.529 4.570 0.000 0.000 0.316 296 c C 0.320 174.135 174.090 -0.460 0.000 1.209 296 c CA -0.671 55.212 56.329 -0.744 0.000 1.518 296 c CB 0.714 42.318 42.510 -1.509 0.000 2.147 296 c HN 1.125 nan 8.230 nan 0.000 0.483 297 S N 0.000 115.565 115.700 -0.226 0.000 2.498 297 S HA 0.000 4.470 4.470 0.000 0.000 0.327 297 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 297 S CB 0.000 63.300 63.200 0.167 0.000 0.593 297 S HN 0.000 nan 8.310 nan 0.000 0.517