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 1sgf_1_X DATA FIRST_RESID 26 DATA SEQUENCE SQPWHVAVYR FXNKYQcGGV LLDRNWVLTA AHcYNDXKYQ VWLGKXXXXX DATA SEQUENCE XDXXDQHRLV SKAIPHPDFP EDDYSNDLML LRLSKPADIT DVVKPITLPT DATA SEQUENCE XXEEPKLGST cLASGXXXXT XXXXXXXXXX XCVNLKLLPN EDcDKAHEMK DATA SEQUENCE VTDAMLcAGE GGSYTcEHDS GGPLIcDXXX XGILQGITSW GPEPcGPTEP DATA SEQUENCE SVYTKLIKFS SWIRETMAN 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.420 174.600 -0.300 0.000 1.055 26 S CA 0.000 58.101 58.200 -0.165 0.000 1.107 26 S CB 0.000 63.144 63.200 -0.093 0.000 0.593 27 Q N 1.586 121.117 119.800 -0.448 0.000 3.429 27 Q HA 0.240 4.582 4.340 0.002 0.000 0.237 27 Q C -2.395 173.059 176.000 -0.909 0.000 0.932 27 Q CA -1.332 53.939 55.803 -0.885 0.000 0.731 27 Q CB 1.720 30.164 28.738 -0.490 0.000 1.383 27 Q HN 0.281 nan 8.270 nan 0.000 0.446 28 P HA -0.148 nan 4.420 nan 0.000 0.219 28 P C 0.855 178.025 177.300 -0.217 0.000 1.146 28 P CA 1.136 63.997 63.100 -0.397 0.000 0.808 28 P CB -0.056 31.514 31.700 -0.217 0.000 0.779 29 W N -1.881 119.470 121.300 0.085 0.000 2.678 29 W HA 0.079 4.741 4.660 0.002 0.000 0.256 29 W C 0.754 177.324 176.519 0.085 0.000 1.280 29 W CA -0.264 57.124 57.345 0.072 0.000 1.345 29 W CB -2.169 27.321 29.460 0.050 0.000 1.118 29 W HN -0.004 nan 8.180 nan 0.000 0.629 30 H N 1.064 120.093 119.070 -0.068 0.000 3.004 30 H HA 0.274 4.831 4.556 0.002 0.000 0.316 30 H C -0.260 175.102 175.328 0.057 0.000 1.014 30 H CA 0.405 56.472 56.048 0.032 0.000 1.454 30 H CB 0.764 30.490 29.762 -0.059 0.000 1.472 30 H HN -0.042 nan 8.280 nan 0.000 0.571 31 V N 3.702 123.624 119.914 0.013 0.000 3.001 31 V HA 0.769 4.890 4.120 0.002 0.000 0.314 31 V C -1.040 175.106 176.094 0.086 0.000 1.099 31 V CA -0.263 62.096 62.300 0.098 0.000 0.989 31 V CB 2.002 33.864 31.823 0.065 0.000 1.040 31 V HN 0.947 nan 8.190 nan 0.000 0.434 32 A N 4.115 127.025 122.820 0.150 0.000 2.318 32 A HA 0.757 5.078 4.320 0.002 0.000 0.317 32 A C -1.011 176.537 177.584 -0.060 0.000 1.159 32 A CA -0.466 51.634 52.037 0.105 0.000 0.799 32 A CB 1.470 20.624 19.000 0.256 0.000 1.194 32 A HN 0.899 nan 8.150 nan 0.000 0.479 33 V N 3.748 123.589 119.914 -0.121 0.000 2.320 33 V HA 0.091 4.212 4.120 0.002 0.000 0.265 33 V C -0.531 175.393 176.094 -0.283 0.000 1.048 33 V CA -0.278 61.918 62.300 -0.173 0.000 0.865 33 V CB 0.128 31.887 31.823 -0.106 0.000 1.043 33 V HN 0.759 nan 8.190 nan 0.000 0.474 34 Y N 6.700 126.576 120.300 -0.707 0.000 2.624 34 Y HA 0.349 4.899 4.550 0.001 0.000 0.354 34 Y C 0.792 176.461 175.900 -0.386 0.000 1.051 34 Y CA -0.452 57.145 58.100 -0.839 0.000 1.377 34 Y CB 0.066 37.599 38.460 -1.544 0.000 1.168 34 Y HN 0.544 nan 8.280 nan 0.000 0.525 35 R N 5.158 125.273 120.500 -0.642 0.000 2.357 35 R HA 0.251 4.593 4.340 0.002 0.000 0.296 35 R C -0.369 175.419 176.300 -0.853 0.000 1.052 35 R CA -0.686 55.135 56.100 -0.464 0.000 0.988 35 R CB 0.729 30.827 30.300 -0.337 0.000 1.025 35 R HN 0.480 nan 8.270 nan 0.000 0.469 39 K N -0.136 120.237 120.400 -0.046 0.000 2.571 39 K HA 0.346 4.667 4.320 0.002 0.000 0.289 39 K C -1.040 175.576 176.600 0.027 0.000 1.028 39 K CA -0.675 55.633 56.287 0.036 0.000 0.895 39 K CB 0.636 33.144 32.500 0.013 0.000 1.534 39 K HN 0.045 nan 8.250 nan 0.000 0.421 40 Y N 0.415 120.711 120.300 -0.007 0.000 2.788 40 Y HA 0.166 4.718 4.550 0.003 0.000 0.341 40 Y C 0.548 176.431 175.900 -0.027 0.000 1.258 40 Y CA -0.158 57.943 58.100 0.001 0.000 1.503 40 Y CB 0.096 38.578 38.460 0.036 0.000 1.325 40 Y HN 0.532 nan 8.280 nan 0.000 0.614 41 Q N 1.581 121.416 119.800 0.059 0.000 2.492 41 Q HA 0.401 4.742 4.340 0.002 0.000 0.238 41 Q C -1.117 174.861 176.000 -0.037 0.000 1.045 41 Q CA -0.128 55.654 55.803 -0.035 0.000 0.934 41 Q CB 0.593 29.369 28.738 0.062 0.000 1.276 41 Q HN 0.914 nan 8.270 nan 0.000 0.521 42 c N 0.742 119.294 118.600 -0.080 0.000 2.994 42 c HA 0.806 5.378 4.570 0.002 0.000 0.304 42 c C 0.354 174.420 174.090 -0.041 0.000 1.273 42 c CA -0.548 55.739 56.329 -0.070 0.000 1.537 42 c CB 1.580 43.993 42.510 -0.162 0.000 2.001 42 c HN 0.994 nan 8.230 nan 0.000 0.471 43 G N 0.026 108.801 108.800 -0.042 0.000 2.613 43 G HA2 0.839 4.801 3.960 0.002 0.000 0.303 43 G HA3 0.839 4.801 3.960 0.002 0.000 0.303 43 G C -0.366 174.443 174.900 -0.152 0.000 1.312 43 G CA 0.073 45.117 45.100 -0.094 0.000 1.036 43 G HN 1.330 nan 8.290 nan 0.000 0.513 44 G N -2.576 106.083 108.800 -0.235 0.000 2.495 44 G HA2 0.587 4.548 3.960 0.002 0.000 0.294 44 G HA3 0.587 4.548 3.960 0.002 0.000 0.294 44 G C -1.730 173.105 174.900 -0.109 0.000 1.397 44 G CA -0.151 44.868 45.100 -0.133 0.000 0.790 44 G HN 1.160 nan 8.290 nan 0.000 0.486 45 V N -0.285 119.623 119.914 -0.010 0.000 2.769 45 V HA 0.711 4.833 4.120 0.002 0.000 0.312 45 V C -0.457 175.700 176.094 0.105 0.000 1.061 45 V CA -0.991 61.359 62.300 0.084 0.000 0.931 45 V CB 1.692 33.545 31.823 0.050 0.000 1.010 45 V HN 0.773 nan 8.190 nan 0.000 0.433 46 L N 3.446 124.776 121.223 0.179 0.000 2.276 46 L HA 0.462 4.803 4.340 0.002 0.000 0.286 46 L C 0.433 177.388 176.870 0.142 0.000 1.061 46 L CA 0.460 55.395 54.840 0.159 0.000 0.807 46 L CB 0.733 42.900 42.059 0.181 0.000 1.177 46 L HN 0.654 nan 8.230 nan 0.000 0.429 47 L N 2.420 123.718 121.223 0.126 0.000 2.388 47 L HA 0.360 4.702 4.340 0.002 0.000 0.209 47 L C -0.162 176.773 176.870 0.108 0.000 1.061 47 L CA 0.157 55.050 54.840 0.089 0.000 0.834 47 L CB 0.203 42.294 42.059 0.053 0.000 1.029 47 L HN 0.617 nan 8.230 nan 0.000 0.473 48 D N -1.783 118.718 120.400 0.168 0.000 2.661 48 D HA 0.224 4.865 4.640 0.002 0.000 0.228 48 D C 0.585 176.973 176.300 0.147 0.000 1.210 48 D CA -0.604 53.499 54.000 0.172 0.000 0.826 48 D CB 1.682 42.649 40.800 0.278 0.000 1.542 48 D HN -0.231 nan 8.370 nan 0.000 0.447 49 R N 0.566 121.127 120.500 0.101 0.000 2.244 49 R HA -0.134 4.208 4.340 0.002 0.000 0.252 49 R C 0.892 177.206 176.300 0.023 0.000 1.177 49 R CA 1.173 57.309 56.100 0.059 0.000 1.004 49 R CB 0.023 30.347 30.300 0.040 0.000 0.873 49 R HN 0.403 nan 8.270 nan 0.000 0.469 50 N N -1.587 117.124 118.700 0.018 0.000 2.294 50 N HA -0.000 4.741 4.740 0.002 0.000 0.186 50 N C -0.647 174.705 175.510 -0.264 0.000 1.107 50 N CA 0.251 53.205 53.050 -0.162 0.000 0.884 50 N CB 0.569 38.883 38.487 -0.287 0.000 1.030 50 N HN 0.012 nan 8.380 nan 0.000 0.482 51 W N 0.620 121.916 121.300 -0.007 0.000 2.706 51 W HA 0.579 5.241 4.660 0.002 0.000 0.346 51 W C -0.376 176.137 176.519 -0.010 0.000 1.071 51 W CA -0.579 56.756 57.345 -0.017 0.000 1.206 51 W CB 1.302 30.745 29.460 -0.028 0.000 1.413 51 W HN -0.446 nan 8.180 nan 0.000 0.542 52 V N 3.456 123.523 119.914 0.255 0.000 2.656 52 V HA 0.469 4.590 4.120 0.002 0.000 0.307 52 V C -1.272 174.886 176.094 0.107 0.000 1.051 52 V CA -1.081 61.296 62.300 0.129 0.000 0.893 52 V CB 1.880 33.733 31.823 0.050 0.000 0.999 52 V HN 0.346 nan 8.190 nan 0.000 0.426 53 L N 4.841 126.099 121.223 0.058 0.000 2.316 53 L HA 0.774 5.115 4.340 0.002 0.000 0.280 53 L C -0.086 176.771 176.870 -0.020 0.000 1.006 53 L CA 0.798 55.654 54.840 0.027 0.000 0.836 53 L CB 1.582 43.653 42.059 0.020 0.000 1.221 53 L HN 0.808 nan 8.230 nan 0.000 0.418 54 T N 3.058 117.584 114.554 -0.046 0.000 2.718 54 T HA 0.898 5.250 4.350 0.002 0.000 0.267 54 T C -0.565 174.066 174.700 -0.115 0.000 0.957 54 T CA -0.012 62.035 62.100 -0.089 0.000 1.025 54 T CB 1.300 70.100 68.868 -0.113 0.000 1.355 54 T HN 0.772 nan 8.240 nan 0.000 0.572 55 A N 0.049 122.768 122.820 -0.168 0.000 2.282 55 A HA 0.754 5.075 4.320 0.002 0.000 0.319 55 A C 1.385 178.813 177.584 -0.260 0.000 1.121 55 A CA 0.094 52.001 52.037 -0.217 0.000 0.836 55 A CB 0.413 19.292 19.000 -0.202 0.000 1.146 55 A HN 1.095 nan 8.150 nan 0.000 0.494 56 A N 0.405 123.003 122.820 -0.370 0.000 1.969 56 A HA -0.103 4.219 4.320 0.002 0.000 0.218 56 A C 1.683 179.149 177.584 -0.197 0.000 1.169 56 A CA 1.629 53.404 52.037 -0.438 0.000 0.635 56 A CB -0.940 17.437 19.000 -1.038 0.000 0.810 56 A HN 1.052 nan 8.150 nan 0.000 0.445 57 H N -2.072 116.926 119.070 -0.121 0.000 2.563 57 H HA 0.012 4.569 4.556 0.002 0.000 0.272 57 H C 1.311 176.775 175.328 0.226 0.000 1.005 57 H CA 1.146 57.373 56.048 0.299 0.000 1.171 57 H CB -0.683 29.407 29.762 0.547 0.000 1.351 57 H HN 0.395 nan 8.280 nan 0.000 0.602 58 c N 0.650 119.112 118.600 -0.230 0.000 2.618 58 c HA 0.060 4.632 4.570 0.002 0.000 0.264 58 c C 0.871 174.990 174.090 0.047 0.000 1.334 58 c CA -0.669 55.534 56.329 -0.211 0.000 1.731 58 c CB -1.880 40.466 42.510 -0.274 0.000 1.852 58 c HN 0.549 nan 8.230 nan 0.000 0.566 59 Y N 3.210 123.538 120.300 0.046 0.000 2.987 59 Y HA 0.133 4.684 4.550 0.002 0.000 0.339 59 Y C 0.247 176.158 175.900 0.019 0.000 1.272 59 Y CA 1.265 59.451 58.100 0.142 0.000 1.562 59 Y CB -0.060 38.490 38.460 0.151 0.000 1.253 59 Y HN 0.449 nan 8.280 nan 0.000 0.604 60 N N 2.293 120.505 118.700 -0.813 0.000 3.020 60 N HA 0.203 4.944 4.740 0.002 0.000 0.248 60 N C -1.838 172.993 175.510 -1.132 0.000 1.480 60 N CA -0.424 52.106 53.050 -0.866 0.000 0.874 60 N CB 0.974 39.069 38.487 -0.654 0.000 1.433 60 N HN 0.626 nan 8.380 nan 0.000 0.530 64 Y N 0.529 120.842 120.300 0.021 0.000 2.634 64 Y HA 0.576 5.127 4.550 0.002 0.000 0.340 64 Y C -0.686 175.401 175.900 0.312 0.000 1.058 64 Y CA -0.781 57.406 58.100 0.145 0.000 1.081 64 Y CB 2.694 41.166 38.460 0.021 0.000 1.295 64 Y HN 0.510 nan 8.280 nan 0.000 0.487 65 Q N 0.761 120.772 119.800 0.352 0.000 2.364 65 Q HA 0.576 4.918 4.340 0.002 0.000 0.251 65 Q C -2.433 173.548 176.000 -0.031 0.000 0.927 65 Q CA -0.353 55.591 55.803 0.234 0.000 0.924 65 Q CB 1.979 30.891 28.738 0.290 0.000 1.419 65 Q HN 0.568 nan 8.270 nan 0.000 0.427 66 V N 4.441 124.400 119.914 0.076 0.000 2.370 66 V HA 0.497 4.618 4.120 0.002 0.000 0.283 66 V C -0.979 175.279 176.094 0.275 0.000 1.023 66 V CA -0.327 62.003 62.300 0.050 0.000 0.857 66 V CB 0.855 32.708 31.823 0.049 0.000 0.985 66 V HN 0.694 nan 8.190 nan 0.000 0.443 67 W N 6.703 128.065 121.300 0.102 0.000 2.278 67 W HA 0.610 5.270 4.660 0.001 0.000 0.317 67 W C -0.560 176.005 176.519 0.076 0.000 1.030 67 W CA -1.382 56.016 57.345 0.087 0.000 1.334 67 W CB 0.618 30.105 29.460 0.044 0.000 1.215 67 W HN 0.326 nan 8.180 nan 0.000 0.405 68 L N 3.277 124.663 121.223 0.272 0.000 2.343 68 L HA 0.910 5.252 4.340 0.002 0.000 0.275 68 L C 1.062 178.006 176.870 0.123 0.000 1.056 68 L CA -0.098 54.844 54.840 0.171 0.000 0.804 68 L CB 0.881 43.016 42.059 0.126 0.000 1.203 68 L HN 0.622 nan 8.230 nan 0.000 0.440 69 G N 0.048 108.903 108.800 0.090 0.000 2.548 69 G HA2 0.347 4.308 3.960 0.002 0.000 0.208 69 G HA3 0.347 4.308 3.960 0.002 0.000 0.208 69 G C -0.291 174.622 174.900 0.021 0.000 1.308 69 G CA 0.052 45.177 45.100 0.041 0.000 0.924 69 G HN 1.138 nan 8.290 nan 0.000 0.540 81 Q N 0.364 120.216 119.800 0.087 0.000 2.545 81 Q HA 0.425 4.766 4.340 0.002 0.000 0.273 81 Q C -1.567 174.572 176.000 0.232 0.000 0.975 81 Q CA -0.841 55.031 55.803 0.115 0.000 0.876 81 Q CB 2.895 31.673 28.738 0.067 0.000 1.472 81 Q HN 0.632 nan 8.270 nan 0.000 0.389 82 H N -0.564 118.550 119.070 0.073 0.000 3.083 82 H HA 0.697 5.255 4.556 0.003 0.000 0.339 82 H C -1.264 174.148 175.328 0.139 0.000 1.020 82 H CA -1.061 55.087 56.048 0.167 0.000 1.360 82 H CB 1.285 31.148 29.762 0.168 0.000 1.811 82 H HN 0.306 nan 8.280 nan 0.000 0.493 83 R N 2.734 123.341 120.500 0.178 0.000 2.888 83 R HA 0.525 4.866 4.340 0.002 0.000 0.266 83 R C -0.782 175.603 176.300 0.142 0.000 1.020 83 R CA -1.141 55.006 56.100 0.078 0.000 0.963 83 R CB 2.070 32.387 30.300 0.029 0.000 1.197 83 R HN 0.615 nan 8.270 nan 0.000 0.481 84 L N 0.471 121.756 121.223 0.103 0.000 2.375 84 L HA 0.530 4.871 4.340 0.002 0.000 0.268 84 L C -0.058 176.854 176.870 0.071 0.000 1.058 84 L CA -1.249 53.669 54.840 0.129 0.000 0.803 84 L CB 1.573 43.706 42.059 0.123 0.000 1.212 84 L HN 0.088 nan 8.230 nan 0.000 0.451 85 V N 0.846 120.813 119.914 0.089 0.000 2.370 85 V HA 0.124 4.245 4.120 0.002 0.000 0.279 85 V C 0.855 176.973 176.094 0.040 0.000 1.029 85 V CA 0.114 62.429 62.300 0.025 0.000 0.870 85 V CB 1.398 33.200 31.823 -0.035 0.000 0.984 85 V HN 1.030 nan 8.190 nan 0.000 0.451 86 S N 4.101 119.793 115.700 -0.014 0.000 2.427 86 S HA 0.178 4.649 4.470 0.002 0.000 0.224 86 S C 0.693 175.302 174.600 0.014 0.000 1.047 86 S CA 0.067 58.264 58.200 -0.004 0.000 0.953 86 S CB 0.043 63.218 63.200 -0.041 0.000 0.824 86 S HN 0.614 nan 8.310 nan 0.000 0.502 87 K N 1.934 122.325 120.400 -0.015 0.000 2.389 87 K HA 0.669 4.990 4.320 0.002 0.000 0.261 87 K C -1.188 175.466 176.600 0.090 0.000 1.014 87 K CA -0.263 56.050 56.287 0.043 0.000 0.920 87 K CB 1.653 34.171 32.500 0.030 0.000 1.149 87 K HN 0.385 nan 8.250 nan 0.000 0.444 88 A N 3.961 126.868 122.820 0.145 0.000 2.274 88 A HA 0.602 4.923 4.320 0.002 0.000 0.309 88 A C -0.474 177.243 177.584 0.221 0.000 1.226 88 A CA -0.566 51.587 52.037 0.194 0.000 0.853 88 A CB -0.084 19.142 19.000 0.378 0.000 1.146 88 A HN 0.726 nan 8.150 nan 0.000 0.518 89 I N 4.559 125.259 120.570 0.217 0.000 2.595 89 I HA 0.289 4.460 4.170 0.002 0.000 0.276 89 I C -2.663 173.627 176.117 0.289 0.000 1.109 89 I CA -1.256 60.188 61.300 0.239 0.000 1.084 89 I CB 2.172 40.310 38.000 0.230 0.000 1.206 89 I HN 0.361 nan 8.210 nan 0.000 0.486 90 P HA 0.150 nan 4.420 nan 0.000 0.281 90 P C -0.576 176.814 177.300 0.151 0.000 1.249 90 P CA -0.358 62.801 63.100 0.100 0.000 0.810 90 P CB 0.530 32.189 31.700 -0.069 0.000 1.008 91 H N 3.624 122.569 119.070 -0.208 0.000 2.929 91 H HA 0.030 4.587 4.556 0.002 0.000 0.317 91 H C -1.411 173.836 175.328 -0.135 0.000 1.031 91 H CA -1.197 54.563 56.048 -0.480 0.000 1.466 91 H CB 0.565 29.856 29.762 -0.786 0.000 1.482 91 H HN 0.252 nan 8.280 nan 0.000 0.561 92 P HA -0.144 nan 4.420 nan 0.000 0.217 92 P C 0.319 177.541 177.300 -0.129 0.000 1.148 92 P CA 1.305 64.311 63.100 -0.156 0.000 0.828 92 P CB 0.189 31.800 31.700 -0.148 0.000 0.783 93 D N -2.045 118.224 120.400 -0.218 0.000 2.400 93 D HA 0.082 4.723 4.640 0.002 0.000 0.243 93 D C -0.307 176.094 176.300 0.168 0.000 1.184 93 D CA 0.072 54.071 54.000 -0.001 0.000 0.853 93 D CB -0.809 40.020 40.800 0.049 0.000 0.944 93 D HN 0.082 nan 8.370 nan 0.000 0.501 94 F N 0.104 120.040 119.950 -0.022 0.000 2.458 94 F HA 0.399 4.927 4.527 0.002 0.000 0.330 94 F C -1.742 174.020 175.800 -0.063 0.000 1.082 94 F CA -2.790 55.196 58.000 -0.023 0.000 0.995 94 F CB 1.512 40.501 39.000 -0.019 0.000 1.170 94 F HN -0.168 nan 8.300 nan 0.000 0.478 95 P HA -0.029 nan 4.420 nan 0.000 0.278 95 P C -0.646 176.489 177.300 -0.274 0.000 1.366 95 P CA 0.975 63.926 63.100 -0.249 0.000 0.750 95 P CB -0.088 31.382 31.700 -0.384 0.000 1.271 96 E N -0.979 119.113 120.200 -0.179 0.000 2.624 96 E HA 0.072 4.423 4.350 0.002 0.000 0.210 96 E C -0.456 176.054 176.600 -0.149 0.000 0.997 96 E CA -0.269 56.047 56.400 -0.140 0.000 0.999 96 E CB 0.202 29.848 29.700 -0.091 0.000 1.040 96 E HN 0.231 nan 8.360 nan 0.000 0.469 97 D N 1.538 121.829 120.400 -0.181 0.000 2.317 97 D HA 0.063 4.704 4.640 0.002 0.000 0.252 97 D C -0.535 175.653 176.300 -0.186 0.000 1.174 97 D CA -0.104 53.744 54.000 -0.253 0.000 0.866 97 D CB 1.034 41.621 40.800 -0.355 0.000 1.127 97 D HN -0.093 nan 8.370 nan 0.000 0.467 98 D N 1.839 122.105 120.400 -0.225 0.000 2.500 98 D HA 0.042 4.683 4.640 0.002 0.000 0.219 98 D C 0.066 176.283 176.300 -0.139 0.000 1.137 98 D CA -0.438 53.492 54.000 -0.118 0.000 0.946 98 D CB -0.179 40.562 40.800 -0.098 0.000 1.022 98 D HN 0.307 nan 8.370 nan 0.000 0.518 99 Y N 1.005 121.298 120.300 -0.012 0.000 2.619 99 Y HA 0.023 4.574 4.550 0.002 0.000 0.308 99 Y C 1.153 177.214 175.900 0.267 0.000 1.192 99 Y CA 0.077 58.268 58.100 0.151 0.000 1.319 99 Y CB -0.142 38.420 38.460 0.171 0.000 1.030 99 Y HN 0.152 nan 8.280 nan 0.000 0.517 100 S N 1.733 117.583 115.700 0.249 0.000 2.558 100 S HA -0.091 4.380 4.470 0.002 0.000 0.291 100 S C 0.640 175.424 174.600 0.307 0.000 1.306 100 S CA 0.128 58.470 58.200 0.237 0.000 1.056 100 S CB -0.039 63.260 63.200 0.165 0.000 0.836 100 S HN 0.609 nan 8.310 nan 0.000 0.504 101 N N 0.423 119.248 118.700 0.208 0.000 2.926 101 N HA -0.141 4.601 4.740 0.002 0.000 0.249 101 N C -1.091 174.320 175.510 -0.166 0.000 1.100 101 N CA 0.381 53.445 53.050 0.022 0.000 0.777 101 N CB -1.020 37.682 38.487 0.359 0.000 1.112 101 N HN 0.672 nan 8.380 nan 0.000 0.552 102 D N 1.245 121.549 120.400 -0.159 0.000 2.367 102 D HA 0.402 5.043 4.640 0.002 0.000 0.255 102 D C -0.331 175.687 176.300 -0.471 0.000 1.300 102 D CA 0.333 54.096 54.000 -0.396 0.000 0.959 102 D CB 0.126 40.914 40.800 -0.021 0.000 1.064 102 D HN 0.244 nan 8.370 nan 0.000 0.509 103 L N 3.364 124.259 121.223 -0.546 0.000 2.612 103 L HA 0.569 4.911 4.340 0.002 0.000 0.256 103 L C -1.573 175.140 176.870 -0.260 0.000 0.949 103 L CA -0.565 54.020 54.840 -0.426 0.000 0.867 103 L CB 1.969 43.635 42.059 -0.656 0.000 1.417 103 L HN 0.371 nan 8.230 nan 0.000 0.414 104 M N 3.657 123.206 119.600 -0.085 0.000 2.414 104 M HA 0.578 5.059 4.480 0.002 0.000 0.287 104 M C -2.271 174.103 176.300 0.124 0.000 1.181 104 M CA -0.393 54.944 55.300 0.062 0.000 0.933 104 M CB 1.944 34.545 32.600 0.002 0.000 1.732 104 M HN 0.501 nan 8.290 nan 0.000 0.486 105 L N 4.374 125.720 121.223 0.206 0.000 2.341 105 L HA 0.638 4.979 4.340 0.002 0.000 0.278 105 L C -1.534 175.449 176.870 0.188 0.000 1.005 105 L CA -0.918 54.025 54.840 0.173 0.000 0.818 105 L CB 1.931 44.033 42.059 0.072 0.000 1.259 105 L HN 0.568 nan 8.230 nan 0.000 0.418 106 L N 3.952 125.272 121.223 0.160 0.000 2.341 106 L HA 0.523 4.865 4.340 0.002 0.000 0.278 106 L C -0.193 176.729 176.870 0.087 0.000 1.005 106 L CA -0.173 54.689 54.840 0.037 0.000 0.818 106 L CB 1.739 43.706 42.059 -0.152 0.000 1.259 106 L HN 0.476 nan 8.230 nan 0.000 0.418 107 R N 3.253 123.709 120.500 -0.072 0.000 2.393 107 R HA 0.663 5.005 4.340 0.002 0.000 0.310 107 R C -1.136 175.003 176.300 -0.269 0.000 0.968 107 R CA -0.672 55.186 56.100 -0.402 0.000 0.867 107 R CB 0.880 30.739 30.300 -0.734 0.000 1.124 107 R HN 0.591 nan 8.270 nan 0.000 0.450 108 L N 3.263 124.319 121.223 -0.278 0.000 2.380 108 L HA 0.131 4.473 4.340 0.002 0.000 0.273 108 L C 1.713 178.488 176.870 -0.158 0.000 1.138 108 L CA -0.227 54.518 54.840 -0.159 0.000 0.832 108 L CB 1.598 43.587 42.059 -0.117 0.000 1.124 108 L HN 0.829 nan 8.230 nan 0.000 0.454 109 S N 1.909 117.556 115.700 -0.089 0.000 2.447 109 S HA -0.032 4.440 4.470 0.002 0.000 0.233 109 S C 0.657 175.211 174.600 -0.077 0.000 1.006 109 S CA 0.781 58.936 58.200 -0.074 0.000 0.957 109 S CB 0.101 63.282 63.200 -0.031 0.000 0.773 109 S HN 0.673 nan 8.310 nan 0.000 0.507 110 K N 1.114 121.469 120.400 -0.076 0.000 2.498 110 K HA 0.485 4.806 4.320 0.002 0.000 0.254 110 K C -3.191 173.366 176.600 -0.071 0.000 0.933 110 K CA -2.396 53.850 56.287 -0.068 0.000 0.806 110 K CB 2.115 34.583 32.500 -0.053 0.000 1.301 110 K HN -0.005 nan 8.250 nan 0.000 0.432 111 P HA -0.004 nan 4.420 nan 0.000 0.268 111 P C -1.287 175.996 177.300 -0.029 0.000 1.208 111 P CA -0.122 62.946 63.100 -0.054 0.000 0.777 111 P CB 0.610 32.284 31.700 -0.042 0.000 0.875 112 A N 1.974 124.788 122.820 -0.011 0.000 2.331 112 A HA 0.313 4.635 4.320 0.002 0.000 0.283 112 A C -0.317 177.275 177.584 0.013 0.000 1.142 112 A CA -0.432 51.611 52.037 0.010 0.000 0.812 112 A CB -0.096 18.923 19.000 0.032 0.000 1.074 112 A HN 0.420 nan 8.150 nan 0.000 0.497 113 D N 1.766 122.173 120.400 0.011 0.000 2.308 113 D HA 0.318 4.960 4.640 0.002 0.000 0.251 113 D C 0.073 176.386 176.300 0.022 0.000 1.127 113 D CA 0.415 54.422 54.000 0.012 0.000 0.876 113 D CB 0.858 41.661 40.800 0.004 0.000 1.176 113 D HN 0.414 nan 8.370 nan 0.000 0.446 114 I N 1.917 122.501 120.570 0.024 0.000 2.441 114 I HA 0.154 4.325 4.170 0.002 0.000 0.287 114 I C 0.935 177.065 176.117 0.023 0.000 1.049 114 I CA 0.044 61.363 61.300 0.031 0.000 1.381 114 I CB 0.622 38.644 38.000 0.037 0.000 1.409 114 I HN 0.369 nan 8.210 nan 0.000 0.523 115 T N -0.045 114.522 114.554 0.021 0.000 2.865 115 T HA 0.250 4.601 4.350 0.002 0.000 0.294 115 T C 0.336 175.042 174.700 0.010 0.000 1.119 115 T CA -0.838 61.269 62.100 0.012 0.000 1.007 115 T CB 1.719 70.591 68.868 0.007 0.000 1.225 115 T HN 0.423 nan 8.240 nan 0.000 0.515 116 D N 0.134 120.536 120.400 0.003 0.000 2.403 116 D HA 0.005 4.646 4.640 0.002 0.000 0.227 116 D C 1.474 177.765 176.300 -0.016 0.000 0.995 116 D CA 0.679 54.678 54.000 -0.002 0.000 0.928 116 D CB 0.079 40.876 40.800 -0.005 0.000 0.887 116 D HN 0.420 nan 8.370 nan 0.000 0.529 117 V N -0.891 119.013 119.914 -0.017 0.000 3.562 117 V HA 0.092 4.214 4.120 0.002 0.000 0.270 117 V C 0.569 176.644 176.094 -0.030 0.000 1.418 117 V CA -0.020 62.259 62.300 -0.036 0.000 1.033 117 V CB 1.503 33.307 31.823 -0.032 0.000 0.820 117 V HN -0.187 nan 8.190 nan 0.000 0.441 118 V N 1.847 121.762 119.914 0.001 0.000 2.349 118 V HA 0.541 4.663 4.120 0.002 0.000 0.284 118 V C -0.526 175.599 176.094 0.052 0.000 1.014 118 V CA -0.461 61.855 62.300 0.026 0.000 0.826 118 V CB 1.416 33.261 31.823 0.038 0.000 1.009 118 V HN 0.350 nan 8.190 nan 0.000 0.431 119 K N 5.572 126.022 120.400 0.084 0.000 2.498 119 K HA 0.595 4.917 4.320 0.002 0.000 0.254 119 K C -2.853 173.891 176.600 0.241 0.000 0.933 119 K CA -1.674 54.698 56.287 0.141 0.000 0.806 119 K CB 3.349 35.937 32.500 0.146 0.000 1.301 119 K HN 0.301 nan 8.250 nan 0.000 0.432 120 P HA 0.335 nan 4.420 nan 0.000 0.293 120 P C -1.013 176.419 177.300 0.220 0.000 1.298 120 P CA -0.568 62.658 63.100 0.209 0.000 0.757 120 P CB 0.683 32.459 31.700 0.127 0.000 1.262 121 I N -1.476 119.136 120.570 0.070 0.000 2.752 121 I HA 0.306 4.478 4.170 0.002 0.000 0.295 121 I C -0.671 175.378 176.117 -0.113 0.000 1.219 121 I CA -0.661 60.562 61.300 -0.129 0.000 1.030 121 I CB 2.071 39.755 38.000 -0.527 0.000 1.259 121 I HN 0.334 nan 8.210 nan 0.000 0.423 122 T N 4.554 119.033 114.554 -0.126 0.000 2.904 122 T HA 0.432 4.784 4.350 0.002 0.000 0.290 122 T C 0.126 174.764 174.700 -0.104 0.000 1.018 122 T CA -0.772 61.276 62.100 -0.088 0.000 1.075 122 T CB 0.926 69.754 68.868 -0.067 0.000 0.986 122 T HN 0.269 nan 8.240 nan 0.000 0.523 123 L N 2.330 123.510 121.223 -0.072 0.000 2.474 123 L HA 0.361 4.703 4.340 0.002 0.000 0.259 123 L C -1.784 175.051 176.870 -0.059 0.000 1.232 123 L CA -1.896 52.907 54.840 -0.062 0.000 0.821 123 L CB -1.024 41.011 42.059 -0.041 0.000 1.108 123 L HN 0.612 nan 8.230 nan 0.000 0.495 124 P HA 0.317 nan 4.420 nan 0.000 0.274 124 P C -0.708 176.575 177.300 -0.028 0.000 1.237 124 P CA -0.303 62.773 63.100 -0.040 0.000 0.793 124 P CB 0.665 32.348 31.700 -0.027 0.000 0.977 129 E N 1.099 121.292 120.200 -0.012 0.000 2.390 129 E HA 0.228 4.580 4.350 0.002 0.000 0.261 129 E C -2.093 174.500 176.600 -0.011 0.000 1.076 129 E CA -1.508 54.886 56.400 -0.009 0.000 0.905 129 E CB 0.308 30.004 29.700 -0.007 0.000 0.984 129 E HN 0.292 nan 8.360 nan 0.000 0.427 130 P HA 0.183 nan 4.420 nan 0.000 0.280 130 P C -0.855 176.438 177.300 -0.011 0.000 1.244 130 P CA -0.204 62.888 63.100 -0.015 0.000 0.784 130 P CB 0.598 32.289 31.700 -0.014 0.000 0.913 131 K N 2.243 122.636 120.400 -0.013 0.000 2.172 131 K HA 0.396 4.717 4.320 0.002 0.000 0.276 131 K C -0.092 176.503 176.600 -0.008 0.000 1.013 131 K CA -0.608 55.673 56.287 -0.008 0.000 0.913 131 K CB 0.739 33.234 32.500 -0.008 0.000 1.055 131 K HN 0.382 nan 8.250 nan 0.000 0.461 132 L N 1.707 122.928 121.223 -0.003 0.000 2.380 132 L HA 0.216 4.558 4.340 0.002 0.000 0.273 132 L C 1.250 178.119 176.870 -0.001 0.000 1.138 132 L CA 0.369 55.209 54.840 -0.001 0.000 0.832 132 L CB 0.712 42.773 42.059 0.004 0.000 1.124 132 L HN 1.097 nan 8.230 nan 0.000 0.454 133 G N 1.707 110.506 108.800 -0.002 0.000 2.201 133 G HA2 -0.228 3.733 3.960 0.002 0.000 0.212 133 G HA3 -0.228 3.733 3.960 0.002 0.000 0.212 133 G C 0.334 175.232 174.900 -0.003 0.000 0.994 133 G CA -0.078 45.022 45.100 -0.000 0.000 0.644 133 G HN 0.539 nan 8.290 nan 0.000 0.508 134 S N 1.129 116.824 115.700 -0.009 0.000 2.579 134 S HA 0.500 4.971 4.470 0.002 0.000 0.275 134 S C 0.607 175.198 174.600 -0.015 0.000 1.345 134 S CA 0.723 58.915 58.200 -0.014 0.000 1.031 134 S CB 0.974 64.161 63.200 -0.022 0.000 0.892 134 S HN 0.521 nan 8.310 nan 0.000 0.529 135 T N 2.374 116.922 114.554 -0.011 0.000 2.744 135 T HA 0.436 4.787 4.350 0.002 0.000 0.291 135 T C -0.143 174.546 174.700 -0.018 0.000 0.957 135 T CA -0.545 61.551 62.100 -0.008 0.000 1.002 135 T CB -0.151 68.718 68.868 0.002 0.000 0.919 135 T HN 0.560 nan 8.240 nan 0.000 0.468 136 c N 3.429 122.011 118.600 -0.029 0.000 2.562 136 c HA 0.732 5.304 4.570 0.002 0.000 0.332 136 c C 0.038 174.111 174.090 -0.028 0.000 1.201 136 c CA -1.034 55.266 56.329 -0.049 0.000 1.803 136 c CB 0.871 43.316 42.510 -0.108 0.000 2.328 136 c HN 0.802 nan 8.230 nan 0.000 0.500 137 L N 1.687 122.899 121.223 -0.018 0.000 2.333 137 L HA 0.836 5.177 4.340 0.002 0.000 0.269 137 L C 0.160 177.042 176.870 0.019 0.000 1.010 137 L CA -0.060 54.794 54.840 0.024 0.000 0.818 137 L CB 1.572 43.673 42.059 0.071 0.000 1.306 137 L HN 0.871 nan 8.230 nan 0.000 0.430 138 A N 0.991 123.846 122.820 0.058 0.000 2.532 138 A HA 0.882 5.204 4.320 0.002 0.000 0.290 138 A C -0.571 177.088 177.584 0.125 0.000 1.143 138 A CA -0.241 51.855 52.037 0.099 0.000 0.728 138 A CB 1.948 21.022 19.000 0.123 0.000 1.317 138 A HN 0.706 nan 8.150 nan 0.000 0.414 139 S N -0.684 115.113 115.700 0.162 0.000 3.206 139 S HA 0.993 5.465 4.470 0.002 0.000 0.261 139 S C 0.366 175.028 174.600 0.103 0.000 1.020 139 S CA -0.169 58.111 58.200 0.133 0.000 1.078 139 S CB 0.975 64.308 63.200 0.222 0.000 1.301 139 S HN 2.501 nan 8.310 nan 0.000 0.677 158 V N 2.180 122.125 119.914 0.052 0.000 2.812 158 V HA 0.282 4.404 4.120 0.002 0.000 0.280 158 V C -1.251 174.875 176.094 0.054 0.000 1.324 158 V CA -0.295 62.041 62.300 0.061 0.000 0.933 158 V CB 1.772 33.640 31.823 0.075 0.000 1.091 158 V HN 0.830 nan 8.190 nan 0.000 0.455 159 N N 4.715 123.447 118.700 0.054 0.000 2.469 159 N HA 0.656 5.398 4.740 0.002 0.000 0.239 159 N C -0.630 174.905 175.510 0.042 0.000 1.053 159 N CA 0.007 53.083 53.050 0.043 0.000 0.937 159 N CB 0.574 39.086 38.487 0.042 0.000 1.163 159 N HN 0.599 nan 8.380 nan 0.000 0.509 160 L N 1.371 122.607 121.223 0.022 0.000 2.335 160 L HA 0.590 4.931 4.340 0.002 0.000 0.268 160 L C 0.168 177.036 176.870 -0.004 0.000 1.016 160 L CA -0.996 53.850 54.840 0.010 0.000 0.805 160 L CB 1.336 43.390 42.059 -0.010 0.000 1.311 160 L HN 0.284 nan 8.230 nan 0.000 0.456 161 K N 0.882 121.278 120.400 -0.007 0.000 2.443 161 K HA 0.402 4.723 4.320 0.002 0.000 0.252 161 K C -1.457 175.133 176.600 -0.016 0.000 0.933 161 K CA -0.778 55.504 56.287 -0.009 0.000 0.792 161 K CB 1.789 34.291 32.500 0.004 0.000 1.185 161 K HN 0.305 nan 8.250 nan 0.000 0.425 162 L N 6.362 127.570 121.223 -0.025 0.000 2.454 162 L HA 0.260 4.602 4.340 0.002 0.000 0.284 162 L C -0.964 175.905 176.870 -0.001 0.000 1.139 162 L CA 0.190 55.017 54.840 -0.023 0.000 0.911 162 L CB -0.238 41.799 42.059 -0.036 0.000 1.262 162 L HN 0.563 nan 8.230 nan 0.000 0.453 163 L N 5.634 126.864 121.223 0.011 0.000 2.468 163 L HA 0.510 4.851 4.340 0.002 0.000 0.254 163 L C -1.905 174.979 176.870 0.024 0.000 1.171 163 L CA -1.995 52.855 54.840 0.017 0.000 0.809 163 L CB -0.108 41.963 42.059 0.020 0.000 1.155 163 L HN 0.406 nan 8.230 nan 0.000 0.473 164 P HA 0.129 nan 4.420 nan 0.000 0.274 164 P C -0.138 177.183 177.300 0.035 0.000 1.231 164 P CA -0.278 62.837 63.100 0.026 0.000 0.790 164 P CB 0.447 32.160 31.700 0.022 0.000 0.951 165 N N 1.057 119.781 118.700 0.039 0.000 2.430 165 N HA -0.175 4.566 4.740 0.002 0.000 0.186 165 N C 0.985 176.523 175.510 0.045 0.000 1.032 165 N CA 0.909 53.989 53.050 0.048 0.000 0.893 165 N CB 0.059 38.576 38.487 0.051 0.000 0.957 165 N HN 0.585 nan 8.380 nan 0.000 0.442 166 E N 0.706 120.928 120.200 0.038 0.000 2.204 166 E HA -0.128 4.223 4.350 0.002 0.000 0.194 166 E C 0.999 177.622 176.600 0.038 0.000 0.989 166 E CA 0.651 57.073 56.400 0.037 0.000 0.824 166 E CB 0.101 29.819 29.700 0.030 0.000 0.756 166 E HN 0.259 nan 8.360 nan 0.000 0.477 167 D N -0.075 120.346 120.400 0.035 0.000 2.218 167 D HA -0.130 4.512 4.640 0.002 0.000 0.204 167 D C 1.657 177.979 176.300 0.037 0.000 0.976 167 D CA 0.751 54.770 54.000 0.031 0.000 0.853 167 D CB -0.179 40.636 40.800 0.025 0.000 0.939 167 D HN 0.228 nan 8.370 nan 0.000 0.481 168 c N 0.056 118.684 118.600 0.046 0.000 2.492 168 c HA -0.039 4.532 4.570 0.002 0.000 0.279 168 c C 2.249 176.374 174.090 0.058 0.000 1.335 168 c CA -0.014 56.346 56.329 0.052 0.000 1.734 168 c CB -0.487 42.059 42.510 0.062 0.000 2.027 168 c HN 0.286 nan 8.230 nan 0.000 0.496 169 D N 0.812 121.248 120.400 0.060 0.000 2.351 169 D HA -0.145 4.496 4.640 0.002 0.000 0.216 169 D C 2.120 178.474 176.300 0.091 0.000 0.968 169 D CA 0.950 54.993 54.000 0.072 0.000 0.899 169 D CB -0.215 40.623 40.800 0.064 0.000 0.907 169 D HN 0.479 nan 8.370 nan 0.000 0.514 170 K N -0.690 119.753 120.400 0.071 0.000 2.418 170 K HA 0.155 4.476 4.320 0.002 0.000 0.195 170 K C 0.939 177.587 176.600 0.079 0.000 1.035 170 K CA 0.539 56.866 56.287 0.067 0.000 1.003 170 K CB 0.199 32.724 32.500 0.043 0.000 0.793 170 K HN 0.045 nan 8.250 nan 0.000 0.494 171 A N 0.583 123.454 122.820 0.085 0.000 2.684 171 A HA 0.060 4.382 4.320 0.002 0.000 0.288 171 A C -0.538 177.127 177.584 0.134 0.000 1.337 171 A CA -0.380 51.709 52.037 0.087 0.000 0.946 171 A CB -0.638 18.395 19.000 0.054 0.000 1.093 171 A HN 0.494 nan 8.150 nan 0.000 0.543 172 H N 0.108 119.196 119.070 0.030 0.000 1.668 172 H HA -0.207 4.350 4.556 0.002 0.000 0.334 172 H C 0.996 176.351 175.328 0.045 0.000 0.820 172 H CA 1.443 57.510 56.048 0.032 0.000 1.102 172 H CB -0.251 29.523 29.762 0.021 0.000 1.531 172 H HN 0.800 nan 8.280 nan 0.000 0.283 173 E N 0.551 120.762 120.200 0.019 0.000 2.330 173 E HA 0.125 4.476 4.350 0.002 0.000 0.200 173 E C 0.660 177.274 176.600 0.023 0.000 0.922 173 E CA 0.576 57.015 56.400 0.066 0.000 0.935 173 E CB 0.554 30.332 29.700 0.130 0.000 0.917 173 E HN 0.582 nan 8.360 nan 0.000 0.491 174 M N -1.226 118.363 119.600 -0.019 0.000 2.773 174 M HA 0.411 4.893 4.480 0.002 0.000 0.270 174 M C -1.344 174.930 176.300 -0.044 0.000 1.238 174 M CA -1.055 54.230 55.300 -0.024 0.000 0.832 174 M CB 1.691 34.352 32.600 0.102 0.000 1.672 174 M HN -0.344 nan 8.290 nan 0.000 0.480 175 K N 1.480 121.866 120.400 -0.023 0.000 2.297 175 K HA 0.524 4.845 4.320 0.002 0.000 0.286 175 K C -1.560 175.065 176.600 0.042 0.000 1.053 175 K CA -0.411 55.868 56.287 -0.013 0.000 0.940 175 K CB 0.935 33.420 32.500 -0.025 0.000 1.019 175 K HN 0.576 nan 8.250 nan 0.000 0.475 176 V N 5.217 125.157 119.914 0.042 0.000 2.347 176 V HA 0.214 4.336 4.120 0.002 0.000 0.280 176 V C 0.373 176.503 176.094 0.059 0.000 1.021 176 V CA -0.622 61.715 62.300 0.062 0.000 0.847 176 V CB 0.886 32.745 31.823 0.061 0.000 0.990 176 V HN 1.039 nan 8.190 nan 0.000 0.444 177 T N 0.046 114.642 114.554 0.071 0.000 2.870 177 T HA 0.307 4.659 4.350 0.002 0.000 0.277 177 T C 0.885 175.625 174.700 0.067 0.000 1.000 177 T CA -0.167 61.971 62.100 0.063 0.000 0.982 177 T CB 1.486 70.395 68.868 0.067 0.000 1.249 177 T HN 0.650 nan 8.240 nan 0.000 0.589 178 D N -0.262 120.170 120.400 0.053 0.000 2.348 178 D HA -0.005 4.637 4.640 0.002 0.000 0.216 178 D C 1.508 177.844 176.300 0.060 0.000 0.970 178 D CA 0.612 54.639 54.000 0.045 0.000 0.889 178 D CB -0.297 40.517 40.800 0.022 0.000 0.912 178 D HN 0.631 nan 8.370 nan 0.000 0.524 179 A N -0.102 122.775 122.820 0.095 0.000 2.370 179 A HA 0.352 4.673 4.320 0.002 0.000 0.238 179 A C 0.752 178.459 177.584 0.205 0.000 1.289 179 A CA -0.269 51.870 52.037 0.169 0.000 0.885 179 A CB -0.243 18.899 19.000 0.238 0.000 0.961 179 A HN 0.158 nan 8.150 nan 0.000 0.499 180 M N -0.873 118.811 119.600 0.140 0.000 2.658 180 M HA 0.576 5.058 4.480 0.002 0.000 0.295 180 M C -0.881 175.490 176.300 0.118 0.000 1.248 180 M CA -0.380 55.000 55.300 0.134 0.000 0.843 180 M CB 2.176 34.851 32.600 0.124 0.000 1.749 180 M HN 0.088 nan 8.290 nan 0.000 0.464 181 L N -0.019 121.287 121.223 0.138 0.000 2.271 181 L HA 0.773 5.115 4.340 0.002 0.000 0.265 181 L C -1.274 175.697 176.870 0.168 0.000 1.013 181 L CA -0.833 54.084 54.840 0.128 0.000 0.820 181 L CB 2.353 44.478 42.059 0.110 0.000 1.352 181 L HN 0.762 nan 8.230 nan 0.000 0.443 182 c N 1.335 120.019 118.600 0.141 0.000 2.551 182 c HA 0.898 5.469 4.570 0.002 0.000 0.332 182 c C -0.670 173.498 174.090 0.130 0.000 1.139 182 c CA -0.279 56.143 56.329 0.155 0.000 1.328 182 c CB 0.536 43.103 42.510 0.095 0.000 1.903 182 c HN 0.854 nan 8.230 nan 0.000 0.459 183 A N 3.941 126.877 122.820 0.193 0.000 2.515 183 A HA 1.002 5.323 4.320 0.002 0.000 0.298 183 A C -0.307 177.350 177.584 0.121 0.000 1.059 183 A CA 0.212 52.312 52.037 0.105 0.000 0.698 183 A CB 1.567 20.552 19.000 -0.025 0.000 1.289 183 A HN 1.802 nan 8.150 nan 0.000 0.404 184 G N -0.001 108.827 108.800 0.047 0.000 2.766 184 G HA2 0.724 4.686 3.960 0.002 0.000 0.288 184 G HA3 0.724 4.686 3.960 0.002 0.000 0.288 184 G C -0.877 174.016 174.900 -0.010 0.000 1.408 184 G CA -0.131 44.975 45.100 0.010 0.000 0.852 184 G HN 1.023 nan 8.290 nan 0.000 0.487 185 E N -1.631 118.533 120.200 -0.060 0.000 2.458 185 E HA 0.697 5.049 4.350 0.002 0.000 0.250 185 E C 0.874 177.444 176.600 -0.049 0.000 0.883 185 E CA -0.569 55.821 56.400 -0.017 0.000 0.868 185 E CB 0.459 30.185 29.700 0.043 0.000 1.593 185 E HN 1.498 nan 8.360 nan 0.000 0.410 186 G N -0.234 108.607 108.800 0.068 0.000 2.582 186 G HA2 -0.163 3.799 3.960 0.002 0.000 0.369 186 G HA3 -0.163 3.799 3.960 0.002 0.000 0.369 186 G C 0.559 175.350 174.900 -0.182 0.000 1.370 186 G CA 0.276 45.349 45.100 -0.045 0.000 0.955 186 G HN 1.173 nan 8.290 nan 0.000 0.525 187 G N -1.534 107.097 108.800 -0.282 0.000 4.803 187 G HA2 0.534 4.496 3.960 0.002 0.000 0.266 187 G HA3 0.534 4.496 3.960 0.002 0.000 0.266 187 G C -0.247 174.391 174.900 -0.436 0.000 1.111 187 G CA 1.422 46.297 45.100 -0.374 0.000 0.874 187 G HN 1.419 nan 8.290 nan 0.000 0.555 188 S N 0.206 115.534 115.700 -0.619 0.000 2.536 188 S HA 0.524 4.996 4.470 0.002 0.000 0.246 188 S C -1.679 172.698 174.600 -0.371 0.000 1.077 188 S CA -0.483 57.490 58.200 -0.378 0.000 1.091 188 S CB 0.209 63.303 63.200 -0.177 0.000 1.148 188 S HN 0.226 nan 8.310 nan 0.000 0.447 189 Y N 1.797 122.105 120.300 0.013 0.000 2.335 189 Y HA 0.487 5.038 4.550 0.002 0.000 0.338 189 Y C 0.941 176.851 175.900 0.017 0.000 0.977 189 Y CA -0.904 57.207 58.100 0.017 0.000 1.114 189 Y CB 1.596 40.068 38.460 0.019 0.000 1.182 189 Y HN 0.440 nan 8.280 nan 0.000 0.463 190 T N 2.205 116.859 114.554 0.167 0.000 2.897 190 T HA 0.114 4.465 4.350 0.002 0.000 0.294 190 T C -0.208 174.549 174.700 0.095 0.000 1.004 190 T CA -0.411 61.749 62.100 0.100 0.000 1.106 190 T CB 0.099 69.010 68.868 0.072 0.000 0.949 190 T HN 0.885 nan 8.240 nan 0.000 0.520 191 c N 6.320 124.962 118.600 0.069 0.000 2.218 191 c HA 0.531 5.103 4.570 0.002 0.000 0.353 191 c C -0.041 174.082 174.090 0.055 0.000 1.070 191 c CA -0.279 56.084 56.329 0.056 0.000 1.497 191 c CB -2.327 40.205 42.510 0.038 0.000 1.951 191 c HN 0.920 nan 8.230 nan 0.000 0.493 192 E N 3.059 123.301 120.200 0.070 0.000 2.304 192 E HA 0.347 4.698 4.350 0.002 0.000 0.277 192 E C -0.980 175.686 176.600 0.109 0.000 0.898 192 E CA -0.439 56.008 56.400 0.078 0.000 0.764 192 E CB 1.349 31.090 29.700 0.068 0.000 1.216 192 E HN 0.740 nan 8.360 nan 0.000 0.419 193 H N 2.758 121.829 119.070 0.002 0.000 3.239 193 H HA 0.171 4.728 4.556 0.002 0.000 0.320 193 H C -1.753 173.581 175.328 0.009 0.000 1.074 193 H CA -0.554 55.476 56.048 -0.029 0.000 1.553 193 H CB 1.075 30.768 29.762 -0.114 0.000 1.752 193 H HN 0.513 nan 8.280 nan 0.000 0.513 194 D N 3.315 123.570 120.400 -0.242 0.000 2.485 194 D HA 0.141 4.782 4.640 0.002 0.000 0.221 194 D C -0.373 175.832 176.300 -0.158 0.000 1.112 194 D CA -0.114 53.840 54.000 -0.078 0.000 0.911 194 D CB 0.729 41.568 40.800 0.065 0.000 1.019 194 D HN 0.240 nan 8.370 nan 0.000 0.516 195 S N 2.261 117.940 115.700 -0.036 0.000 2.555 195 S HA 0.390 4.861 4.470 0.002 0.000 0.293 195 S C 1.500 176.077 174.600 -0.037 0.000 1.248 195 S CA 0.625 58.859 58.200 0.056 0.000 1.096 195 S CB 0.504 63.895 63.200 0.318 0.000 0.881 195 S HN 0.770 nan 8.310 nan 0.000 0.498 196 G N 2.917 111.686 108.800 -0.052 0.000 2.194 196 G HA2 -0.178 3.784 3.960 0.002 0.000 0.236 196 G HA3 -0.178 3.784 3.960 0.002 0.000 0.236 196 G C 0.417 175.277 174.900 -0.066 0.000 0.987 196 G CA -0.254 44.797 45.100 -0.080 0.000 0.635 196 G HN 1.080 nan 8.290 nan 0.000 0.520 197 G N 0.560 109.331 108.800 -0.047 0.000 2.606 197 G HA2 0.566 4.528 3.960 0.002 0.000 0.252 197 G HA3 0.566 4.528 3.960 0.002 0.000 0.252 197 G C -1.932 173.001 174.900 0.055 0.000 1.206 197 G CA -0.342 44.740 45.100 -0.030 0.000 0.861 197 G HN 0.300 nan 8.290 nan 0.000 0.561 198 P HA 0.339 nan 4.420 nan 0.000 0.276 198 P C -0.720 176.636 177.300 0.094 0.000 1.252 198 P CA -0.564 62.594 63.100 0.097 0.000 0.802 198 P CB 1.101 32.888 31.700 0.145 0.000 1.035 199 L N 1.996 123.216 121.223 -0.006 0.000 2.485 199 L HA 0.462 4.804 4.340 0.002 0.000 0.260 199 L C -1.356 175.447 176.870 -0.111 0.000 0.998 199 L CA -0.150 54.610 54.840 -0.133 0.000 0.883 199 L CB 0.345 42.175 42.059 -0.383 0.000 1.196 199 L HN 0.161 nan 8.230 nan 0.000 0.443 200 I N 4.615 125.147 120.570 -0.062 0.000 2.291 200 I HA 0.300 4.471 4.170 0.002 0.000 0.290 200 I C -0.366 175.712 176.117 -0.064 0.000 1.050 200 I CA 0.055 61.309 61.300 -0.077 0.000 1.245 200 I CB 0.667 38.640 38.000 -0.045 0.000 1.405 200 I HN 0.537 nan 8.210 nan 0.000 0.478 201 c N 4.999 123.550 118.600 -0.082 0.000 2.358 201 c HA 0.410 4.982 4.570 0.002 0.000 0.342 201 c C 0.351 174.412 174.090 -0.048 0.000 1.234 201 c CA -0.444 55.846 56.329 -0.066 0.000 1.969 201 c CB 0.351 42.815 42.510 -0.078 0.000 2.346 201 c HN 0.793 nan 8.230 nan 0.000 0.525 208 I N -0.933 119.586 120.570 -0.084 0.000 2.740 208 I HA 0.805 4.977 4.170 0.002 0.000 0.303 208 I C -0.231 175.800 176.117 -0.145 0.000 1.044 208 I CA -1.518 59.710 61.300 -0.121 0.000 1.064 208 I CB 1.948 39.897 38.000 -0.085 0.000 1.249 208 I HN -0.108 nan 8.210 nan 0.000 0.433 209 L N 3.325 124.434 121.223 -0.189 0.000 2.453 209 L HA 0.149 4.491 4.340 0.002 0.000 0.272 209 L C 0.451 177.255 176.870 -0.110 0.000 1.182 209 L CA 1.112 55.843 54.840 -0.181 0.000 0.858 209 L CB 0.689 42.622 42.059 -0.210 0.000 1.120 209 L HN 0.883 nan 8.230 nan 0.000 0.474 210 Q N 2.087 121.832 119.800 -0.092 0.000 2.286 210 Q HA 0.424 4.765 4.340 0.002 0.000 0.243 210 Q C -0.105 175.873 176.000 -0.036 0.000 0.752 210 Q CA 0.579 56.346 55.803 -0.060 0.000 0.950 210 Q CB 1.045 29.741 28.738 -0.069 0.000 1.253 210 Q HN 0.855 nan 8.270 nan 0.000 0.492 211 G N -0.542 108.232 108.800 -0.045 0.000 2.727 211 G HA2 0.653 4.614 3.960 0.002 0.000 0.289 211 G HA3 0.653 4.614 3.960 0.002 0.000 0.289 211 G C -1.667 173.266 174.900 0.055 0.000 1.418 211 G CA -0.482 44.626 45.100 0.014 0.000 0.818 211 G HN 0.026 nan 8.290 nan 0.000 0.486 212 I N 1.220 121.859 120.570 0.115 0.000 2.500 212 I HA 0.216 4.388 4.170 0.002 0.000 0.286 212 I C 0.070 176.271 176.117 0.141 0.000 1.063 212 I CA -0.499 60.861 61.300 0.101 0.000 1.062 212 I CB 2.134 40.130 38.000 -0.007 0.000 1.223 212 I HN 0.425 nan 8.210 nan 0.000 0.435 213 T N 4.384 119.029 114.554 0.153 0.000 2.750 213 T HA -0.031 4.320 4.350 0.002 0.000 0.277 213 T C 0.558 175.222 174.700 -0.060 0.000 0.996 213 T CA 0.652 62.672 62.100 -0.133 0.000 1.195 213 T CB 0.525 69.243 68.868 -0.250 0.000 0.963 213 T HN 0.639 nan 8.240 nan 0.000 0.516 214 S N 1.970 117.615 115.700 -0.092 0.000 2.337 214 S HA 0.408 4.879 4.470 0.002 0.000 0.258 214 S C -0.296 174.277 174.600 -0.044 0.000 1.178 214 S CA -0.925 57.294 58.200 0.033 0.000 1.023 214 S CB 0.152 63.355 63.200 0.004 0.000 1.136 214 S HN 0.750 nan 8.310 nan 0.000 0.458 215 W N 0.527 121.494 121.300 -0.554 0.000 2.190 215 W HA 0.531 5.193 4.660 0.003 0.000 0.330 215 W C 0.156 176.442 176.519 -0.388 0.000 1.299 215 W CA 0.722 57.608 57.345 -0.766 0.000 1.215 215 W CB 0.192 28.759 29.460 -1.487 0.000 1.147 215 W HN 0.631 nan 8.180 nan 0.000 0.563 216 G N 5.097 113.189 108.800 -1.181 0.000 2.703 216 G HA2 0.495 4.457 3.960 0.002 0.000 0.294 216 G HA3 0.495 4.457 3.960 0.002 0.000 0.294 216 G C -3.157 170.693 174.900 -1.750 0.000 1.451 216 G CA -1.400 42.970 45.100 -1.217 0.000 0.869 216 G HN 0.194 nan 8.290 nan 0.000 0.516 217 P HA 0.278 nan 4.420 nan 0.000 0.268 217 P C -0.482 176.381 177.300 -0.727 0.000 1.205 217 P CA 0.195 62.778 63.100 -0.861 0.000 0.771 217 P CB 0.955 32.384 31.700 -0.453 0.000 0.858 218 E N 2.682 122.560 120.200 -0.536 0.000 2.256 218 E HA 0.252 4.603 4.350 0.002 0.000 0.267 218 E C -1.454 175.021 176.600 -0.208 0.000 0.892 218 E CA -1.513 54.674 56.400 -0.355 0.000 0.775 218 E CB 0.871 30.363 29.700 -0.346 0.000 1.207 218 E HN 0.351 nan 8.360 nan 0.000 0.420 219 P HA -0.045 nan 4.420 nan 0.000 0.219 219 P C -0.161 177.094 177.300 -0.075 0.000 1.150 219 P CA 0.543 63.598 63.100 -0.075 0.000 0.814 219 P CB 0.161 31.844 31.700 -0.029 0.000 0.787 220 c N -5.116 113.424 118.600 -0.100 0.000 3.323 220 c HA 0.834 5.405 4.570 0.002 0.000 0.324 220 c C 1.452 175.469 174.090 -0.122 0.000 1.428 220 c CA -0.216 56.061 56.329 -0.087 0.000 1.368 220 c CB 1.486 43.988 42.510 -0.014 0.000 1.731 220 c HN 0.210 nan 8.230 nan 0.000 0.455 221 G N 0.010 108.750 108.800 -0.101 0.000 2.765 221 G HA2 0.472 4.434 3.960 0.002 0.000 0.218 221 G HA3 0.472 4.434 3.960 0.002 0.000 0.218 221 G C -1.894 172.980 174.900 -0.045 0.000 1.271 221 G CA 0.228 45.271 45.100 -0.095 0.000 0.865 221 G HN 0.686 nan 8.290 nan 0.000 0.604 222 P HA 0.380 nan 4.420 nan 0.000 0.202 222 P C -0.625 176.674 177.300 -0.001 0.000 1.869 222 P CA 0.013 63.156 63.100 0.073 0.000 1.017 222 P CB 0.575 32.361 31.700 0.142 0.000 1.848 223 T N -4.630 109.827 114.554 -0.163 0.000 5.061 223 T HA -0.072 4.280 4.350 0.002 0.000 0.292 223 T C 0.232 174.828 174.700 -0.174 0.000 1.334 223 T CA -0.542 61.393 62.100 -0.274 0.000 0.920 223 T CB -1.177 67.625 68.868 -0.110 0.000 0.728 223 T HN 0.231 nan 8.240 nan 0.000 0.509 224 E N 3.234 123.370 120.200 -0.105 0.000 2.373 224 E HA 0.444 4.795 4.350 0.002 0.000 0.267 224 E C -2.499 174.069 176.600 -0.053 0.000 1.032 224 E CA -1.448 54.917 56.400 -0.059 0.000 0.889 224 E CB 0.676 30.353 29.700 -0.038 0.000 0.984 224 E HN 0.246 nan 8.360 nan 0.000 0.425 225 P HA 0.207 nan 4.420 nan 0.000 0.281 225 P C -1.309 176.005 177.300 0.024 0.000 1.264 225 P CA -0.518 62.591 63.100 0.016 0.000 0.824 225 P CB 1.454 33.174 31.700 0.034 0.000 1.092 226 S N -0.408 115.331 115.700 0.064 0.000 2.664 226 S HA 0.557 5.028 4.470 0.002 0.000 0.304 226 S C -0.585 174.003 174.600 -0.021 0.000 1.099 226 S CA -0.670 57.516 58.200 -0.024 0.000 1.003 226 S CB 1.206 64.347 63.200 -0.098 0.000 1.092 226 S HN 0.122 nan 8.310 nan 0.000 0.525 227 V N 2.562 122.390 119.914 -0.143 0.000 2.384 227 V HA 0.447 4.569 4.120 0.002 0.000 0.287 227 V C -1.410 174.568 176.094 -0.193 0.000 1.020 227 V CA -0.520 61.756 62.300 -0.040 0.000 0.850 227 V CB 0.519 32.356 31.823 0.024 0.000 0.987 227 V HN 0.768 nan 8.190 nan 0.000 0.436 228 Y N 1.431 121.753 120.300 0.035 0.000 2.534 228 Y HA 0.550 5.101 4.550 0.002 0.000 0.329 228 Y C 0.924 176.837 175.900 0.022 0.000 1.154 228 Y CA -0.931 57.181 58.100 0.020 0.000 1.192 228 Y CB 1.328 39.791 38.460 0.005 0.000 1.275 228 Y HN 0.465 nan 8.280 nan 0.000 0.491 229 T N 2.141 116.778 114.554 0.139 0.000 2.817 229 T HA 0.179 4.531 4.350 0.002 0.000 0.293 229 T C -0.244 174.498 174.700 0.070 0.000 0.964 229 T CA -0.866 61.263 62.100 0.048 0.000 1.085 229 T CB 0.361 69.170 68.868 -0.099 0.000 0.921 229 T HN 0.349 nan 8.240 nan 0.000 0.502 230 K N 2.831 123.304 120.400 0.122 0.000 2.322 230 K HA 0.147 4.468 4.320 0.002 0.000 0.283 230 K C 0.446 177.151 176.600 0.175 0.000 1.042 230 K CA -0.646 55.725 56.287 0.140 0.000 0.958 230 K CB 0.443 33.037 32.500 0.156 0.000 0.984 230 K HN 0.289 nan 8.250 nan 0.000 0.473 231 L N 5.404 126.691 121.223 0.105 0.000 2.270 231 L HA 0.010 4.351 4.340 0.002 0.000 0.210 231 L C 1.794 178.751 176.870 0.144 0.000 1.104 231 L CA 1.126 56.031 54.840 0.108 0.000 0.804 231 L CB -0.358 41.719 42.059 0.031 0.000 0.937 231 L HN 0.751 nan 8.230 nan 0.000 0.450 232 I N -0.540 120.088 120.570 0.096 0.000 2.142 232 I HA -0.325 3.846 4.170 0.002 0.000 0.240 232 I C 2.331 178.475 176.117 0.046 0.000 1.078 232 I CA 1.048 62.382 61.300 0.057 0.000 1.343 232 I CB -0.313 37.700 38.000 0.021 0.000 1.046 232 I HN 0.155 nan 8.210 nan 0.000 0.405 233 K N 1.021 121.434 120.400 0.020 0.000 2.366 233 K HA -0.183 4.138 4.320 0.002 0.000 0.202 233 K C 1.113 177.462 176.600 -0.419 0.000 1.045 233 K CA 1.795 57.963 56.287 -0.198 0.000 0.934 233 K CB -0.174 32.176 32.500 -0.250 0.000 0.746 233 K HN 0.278 nan 8.250 nan 0.000 0.470 234 F N -1.417 118.517 119.950 -0.027 0.000 2.688 234 F HA 0.275 4.804 4.527 0.003 0.000 0.310 234 F C 1.916 177.769 175.800 0.089 0.000 1.098 234 F CA -0.097 57.898 58.000 -0.008 0.000 1.228 234 F CB 0.005 38.931 39.000 -0.125 0.000 1.042 234 F HN -0.051 nan 8.300 nan 0.000 0.557 235 S N 0.071 115.877 115.700 0.176 0.000 2.365 235 S HA -0.236 4.236 4.470 0.002 0.000 0.225 235 S C 2.402 177.066 174.600 0.106 0.000 1.039 235 S CA 2.306 60.575 58.200 0.115 0.000 1.033 235 S CB -0.368 62.862 63.200 0.051 0.000 0.887 235 S HN 0.344 nan 8.310 nan 0.000 0.447 236 S N -0.003 115.757 115.700 0.101 0.000 2.359 236 S HA -0.186 4.285 4.470 0.002 0.000 0.223 236 S C 1.205 175.887 174.600 0.138 0.000 1.039 236 S CA 1.621 59.874 58.200 0.087 0.000 1.042 236 S CB -0.758 62.488 63.200 0.077 0.000 0.915 236 S HN 0.819 nan 8.310 nan 0.000 0.439 237 W N 2.102 123.430 121.300 0.046 0.000 2.338 237 W HA -0.126 4.536 4.660 0.002 0.000 0.304 237 W C 1.726 178.250 176.519 0.009 0.000 1.212 237 W CA 1.239 58.631 57.345 0.077 0.000 1.264 237 W CB -0.423 29.169 29.460 0.219 0.000 1.142 237 W HN 0.229 nan 8.180 nan 0.000 0.512 238 I N 0.403 121.055 120.570 0.137 0.000 2.090 238 I HA -0.334 3.837 4.170 0.002 0.000 0.236 238 I C 2.583 178.514 176.117 -0.310 0.000 1.064 238 I CA 1.773 62.980 61.300 -0.155 0.000 1.324 238 I CB -0.869 37.131 38.000 -0.001 0.000 1.044 238 I HN -0.132 nan 8.210 nan 0.000 0.399 239 R N 0.667 121.065 120.500 -0.169 0.000 2.185 239 R HA -0.225 4.116 4.340 0.002 0.000 0.247 239 R C 2.042 178.221 176.300 -0.201 0.000 1.159 239 R CA 1.585 57.583 56.100 -0.171 0.000 0.988 239 R CB -0.391 29.856 30.300 -0.087 0.000 0.871 239 R HN 0.560 nan 8.270 nan 0.000 0.458 240 E N -0.681 119.388 120.200 -0.217 0.000 2.086 240 E HA -0.040 4.311 4.350 0.002 0.000 0.190 240 E C 1.624 178.041 176.600 -0.305 0.000 0.975 240 E CA 1.146 57.422 56.400 -0.206 0.000 0.813 240 E CB 0.206 29.817 29.700 -0.149 0.000 0.768 240 E HN 0.224 nan 8.360 nan 0.000 0.457 241 T N 0.880 115.130 114.554 -0.507 0.000 3.072 241 T HA -0.028 4.323 4.350 0.002 0.000 0.266 241 T C 1.638 175.936 174.700 -0.669 0.000 1.127 241 T CA 0.663 62.401 62.100 -0.603 0.000 1.107 241 T CB 0.040 68.324 68.868 -0.974 0.000 0.910 241 T HN 0.067 nan 8.240 nan 0.000 0.513 242 M N 0.057 119.255 119.600 -0.669 0.000 2.435 242 M HA 0.260 4.741 4.480 0.002 0.000 0.265 242 M C 2.140 178.285 176.300 -0.258 0.000 1.104 242 M CA 0.555 55.383 55.300 -0.786 0.000 1.140 242 M CB 0.096 32.280 32.600 -0.694 0.000 1.372 242 M HN 0.297 nan 8.290 nan 0.000 0.456 243 A N -0.258 122.453 122.820 -0.182 0.000 1.909 243 A HA 0.157 4.478 4.320 0.002 0.000 0.209 243 A C 1.153 178.721 177.584 -0.027 0.000 1.247 243 A CA 0.175 52.174 52.037 -0.062 0.000 0.660 243 A CB -0.238 18.722 19.000 -0.067 0.000 0.910 243 A HN 0.350 nan 8.150 nan 0.000 0.465 244 N N 0.000 118.661 118.700 -0.065 0.000 1.763 244 N HA 0.000 4.741 4.740 0.002 0.000 0.220 244 N CA 0.000 53.028 53.050 -0.036 0.000 0.885 244 N CB 0.000 38.451 38.487 -0.060 0.000 1.341 244 N HN 0.000 nan 8.380 nan 0.000 0.667