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 1b9l_1_H DATA FIRST_RESID 2 DATA SEQUENCE AQPAAIIRIK NLRLRTFIGI KEEEINNRQD IVINVTIHYP ADKARTSEDI DATA SEQUENCE NDALNYRTVT KNIIQHVENN RFSLLEKLTQ DVLDIAREHH WVTYAEVEID DATA SEQUENCE KLHALRYADS VSMTLSWQR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.562 177.584 -0.036 0.000 1.274 2 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 2 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 3 Q N 0.507 120.281 119.800 -0.043 0.000 2.851 3 Q HA 0.456 4.795 4.340 -0.001 0.000 0.331 3 Q C -2.377 173.588 176.000 -0.058 0.000 0.979 3 Q CA -1.532 54.245 55.803 -0.044 0.000 0.955 3 Q CB 0.287 28.999 28.738 -0.043 0.000 1.298 3 Q HN 0.460 nan 8.270 nan 0.000 0.432 4 P HA -0.094 nan 4.420 nan 0.000 0.122 4 P C -1.314 175.932 177.300 -0.089 0.000 1.017 4 P CA 0.629 63.683 63.100 -0.076 0.000 0.989 4 P CB -0.217 31.447 31.700 -0.060 0.000 1.568 5 A N 1.200 123.949 122.820 -0.118 0.000 2.530 5 A HA 0.650 4.969 4.320 -0.001 0.000 0.279 5 A C -0.255 177.184 177.584 -0.242 0.000 1.109 5 A CA -0.509 51.447 52.037 -0.136 0.000 0.763 5 A CB 1.105 20.087 19.000 -0.030 0.000 1.257 5 A HN 0.270 nan 8.150 nan 0.000 0.424 6 A N 3.044 125.624 122.820 -0.399 0.000 2.320 6 A HA 0.713 5.032 4.320 -0.001 0.000 0.287 6 A C -0.216 177.181 177.584 -0.312 0.000 1.181 6 A CA -0.209 51.578 52.037 -0.416 0.000 0.831 6 A CB -0.086 18.511 19.000 -0.672 0.000 1.102 6 A HN 0.771 nan 8.150 nan 0.000 0.513 7 I N 3.369 123.813 120.570 -0.211 0.000 2.354 7 I HA 0.343 4.513 4.170 -0.001 0.000 0.292 7 I C -0.416 175.707 176.117 0.010 0.000 0.989 7 I CA -0.144 61.060 61.300 -0.161 0.000 1.188 7 I CB 1.342 39.179 38.000 -0.271 0.000 1.342 7 I HN 0.489 nan 8.210 nan 0.000 0.457 8 I N 6.481 127.123 120.570 0.119 0.000 2.377 8 I HA 0.429 4.598 4.170 -0.001 0.000 0.293 8 I C -0.074 176.076 176.117 0.054 0.000 0.987 8 I CA -0.617 60.743 61.300 0.101 0.000 1.185 8 I CB 1.255 39.356 38.000 0.169 0.000 1.341 8 I HN 0.493 nan 8.210 nan 0.000 0.455 9 R N 6.783 127.277 120.500 -0.010 0.000 2.437 9 R HA 0.609 4.949 4.340 -0.001 0.000 0.310 9 R C -1.055 175.205 176.300 -0.066 0.000 0.955 9 R CA -0.788 55.303 56.100 -0.015 0.000 0.851 9 R CB 2.328 32.622 30.300 -0.011 0.000 1.161 9 R HN 0.536 nan 8.270 nan 0.000 0.446 10 I N 3.635 124.178 120.570 -0.045 0.000 2.330 10 I HA 0.222 4.392 4.170 -0.001 0.000 0.286 10 I C -0.151 175.941 176.117 -0.040 0.000 1.025 10 I CA -0.447 60.815 61.300 -0.062 0.000 1.197 10 I CB 1.152 39.131 38.000 -0.036 0.000 1.358 10 I HN 0.281 nan 8.210 nan 0.000 0.467 11 K N 5.727 126.098 120.400 -0.048 0.000 2.248 11 K HA 0.312 4.631 4.320 -0.001 0.000 0.281 11 K C -0.113 176.470 176.600 -0.029 0.000 1.054 11 K CA -0.355 55.912 56.287 -0.033 0.000 0.903 11 K CB 0.382 32.861 32.500 -0.034 0.000 1.077 11 K HN 0.514 nan 8.250 nan 0.000 0.474 12 N N 1.823 120.508 118.700 -0.024 0.000 2.696 12 N HA -0.220 4.519 4.740 -0.001 0.000 0.256 12 N C -1.002 174.493 175.510 -0.024 0.000 1.031 12 N CA -0.176 52.859 53.050 -0.025 0.000 0.730 12 N CB -0.697 37.777 38.487 -0.022 0.000 0.894 12 N HN 0.314 nan 8.380 nan 0.000 0.544 13 L N 1.462 122.670 121.223 -0.025 0.000 2.456 13 L HA 0.162 4.501 4.340 -0.001 0.000 0.277 13 L C 0.321 177.175 176.870 -0.027 0.000 1.124 13 L CA 0.247 55.074 54.840 -0.021 0.000 0.880 13 L CB 0.260 42.309 42.059 -0.018 0.000 1.192 13 L HN 0.092 nan 8.230 nan 0.000 0.463 14 R N 5.342 125.827 120.500 -0.025 0.000 2.229 14 R HA 0.628 4.968 4.340 -0.001 0.000 0.328 14 R C -1.071 175.210 176.300 -0.031 0.000 1.009 14 R CA -0.716 55.367 56.100 -0.030 0.000 0.864 14 R CB 0.976 31.261 30.300 -0.025 0.000 1.085 14 R HN 0.428 nan 8.270 nan 0.000 0.453 15 L N 1.680 122.877 121.223 -0.042 0.000 2.322 15 L HA 0.565 4.904 4.340 -0.001 0.000 0.252 15 L C -0.317 176.514 176.870 -0.066 0.000 1.055 15 L CA -0.820 53.991 54.840 -0.047 0.000 0.849 15 L CB 1.985 44.016 42.059 -0.047 0.000 1.446 15 L HN 0.486 nan 8.230 nan 0.000 0.416 16 R N -0.453 119.999 120.500 -0.080 0.000 2.575 16 R HA 0.780 5.119 4.340 -0.001 0.000 0.293 16 R C -1.218 174.986 176.300 -0.160 0.000 0.983 16 R CA -0.531 55.496 56.100 -0.122 0.000 0.887 16 R CB 2.262 32.483 30.300 -0.130 0.000 1.184 16 R HN 0.682 nan 8.270 nan 0.000 0.445 17 T N 1.439 115.873 114.554 -0.200 0.000 2.739 17 T HA 0.474 4.824 4.350 -0.001 0.000 0.303 17 T C -1.662 172.897 174.700 -0.235 0.000 1.389 17 T CA -0.601 61.382 62.100 -0.196 0.000 1.001 17 T CB 0.695 69.570 68.868 0.011 0.000 1.436 17 T HN 0.265 nan 8.240 nan 0.000 0.500 18 F N 2.255 122.272 119.950 0.113 0.000 2.404 18 F HA 0.636 5.162 4.527 -0.001 0.000 0.358 18 F C 0.304 176.192 175.800 0.146 0.000 1.120 18 F CA -0.560 57.498 58.000 0.096 0.000 1.144 18 F CB 0.588 39.627 39.000 0.065 0.000 1.133 18 F HN 0.244 nan 8.300 nan 0.000 0.495 19 I N 3.078 123.794 120.570 0.244 0.000 2.478 19 I HA 0.779 4.948 4.170 -0.001 0.000 0.287 19 I C 0.124 176.323 176.117 0.137 0.000 1.042 19 I CA -0.523 60.889 61.300 0.188 0.000 1.067 19 I CB 1.664 39.719 38.000 0.092 0.000 1.233 19 I HN 0.757 nan 8.210 nan 0.000 0.431 20 G N 5.573 114.450 108.800 0.127 0.000 2.353 20 G HA2 0.055 4.014 3.960 -0.001 0.000 0.424 20 G HA3 0.055 4.014 3.960 -0.001 0.000 0.424 20 G C -0.273 174.670 174.900 0.071 0.000 1.320 20 G CA -0.264 44.887 45.100 0.086 0.000 0.995 20 G HN 0.590 nan 8.290 nan 0.000 0.580 21 I N -2.738 117.860 120.570 0.048 0.000 4.456 21 I HA 0.401 4.570 4.170 -0.001 0.000 0.329 21 I C 0.696 176.827 176.117 0.023 0.000 1.313 21 I CA 0.240 61.557 61.300 0.029 0.000 1.205 21 I CB -0.629 37.383 38.000 0.022 0.000 1.179 21 I HN 0.381 nan 8.210 nan 0.000 0.419 22 K N 2.658 123.075 120.400 0.029 0.000 2.414 22 K HA 0.041 4.361 4.320 -0.001 0.000 0.272 22 K C 1.056 177.672 176.600 0.026 0.000 0.993 22 K CA -0.204 56.097 56.287 0.024 0.000 0.964 22 K CB 1.313 33.828 32.500 0.024 0.000 0.925 22 K HN 0.056 nan 8.250 nan 0.000 0.487 23 E N 2.204 122.415 120.200 0.017 0.000 2.113 23 E HA -0.320 4.030 4.350 -0.001 0.000 0.210 23 E C 1.720 178.339 176.600 0.031 0.000 1.040 23 E CA 1.811 58.221 56.400 0.016 0.000 0.847 23 E CB 0.039 29.746 29.700 0.011 0.000 0.755 23 E HN 0.667 nan 8.360 nan 0.000 0.459 24 E N 0.517 120.738 120.200 0.035 0.000 2.051 24 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 24 E C 1.980 178.627 176.600 0.079 0.000 0.991 24 E CA 0.999 57.428 56.400 0.048 0.000 0.799 24 E CB 0.071 29.791 29.700 0.034 0.000 0.748 24 E HN 0.294 nan 8.360 nan 0.000 0.449 25 E N 0.486 120.731 120.200 0.076 0.000 2.118 25 E HA -0.202 4.147 4.350 -0.001 0.000 0.195 25 E C 2.315 179.027 176.600 0.185 0.000 0.992 25 E CA 1.540 58.005 56.400 0.108 0.000 0.804 25 E CB -0.327 29.423 29.700 0.082 0.000 0.741 25 E HN 0.568 nan 8.360 nan 0.000 0.458 26 I N -1.539 119.106 120.570 0.125 0.000 3.059 26 I HA -0.010 4.159 4.170 -0.001 0.000 0.270 26 I C 1.457 177.614 176.117 0.067 0.000 1.238 26 I CA 0.727 62.076 61.300 0.080 0.000 1.478 26 I CB -0.024 37.964 38.000 -0.021 0.000 1.097 26 I HN -0.114 nan 8.210 nan 0.000 0.455 27 N N 1.585 120.362 118.700 0.129 0.000 2.392 27 N HA 0.086 4.825 4.740 -0.001 0.000 0.177 27 N C -0.495 175.183 175.510 0.281 0.000 1.066 27 N CA 0.325 53.458 53.050 0.137 0.000 0.895 27 N CB 0.141 38.670 38.487 0.070 0.000 0.988 27 N HN 0.554 nan 8.380 nan 0.000 0.457 28 N N -0.121 118.757 118.700 0.297 0.000 2.225 28 N HA 0.304 5.044 4.740 -0.001 0.000 0.298 28 N C -0.877 174.648 175.510 0.025 0.000 1.076 28 N CA -0.632 52.526 53.050 0.180 0.000 0.792 28 N CB 2.095 40.628 38.487 0.076 0.000 1.498 28 N HN -0.122 nan 8.380 nan 0.000 0.474 29 R N 1.318 121.637 120.500 -0.302 0.000 2.543 29 R HA 0.197 4.537 4.340 -0.001 0.000 0.277 29 R C -0.329 175.834 176.300 -0.229 0.000 1.074 29 R CA -0.043 55.714 56.100 -0.572 0.000 1.076 29 R CB 0.479 30.398 30.300 -0.634 0.000 0.993 29 R HN 0.491 nan 8.270 nan 0.000 0.459 30 Q N 0.620 120.312 119.800 -0.180 0.000 2.297 30 Q HA 0.232 4.571 4.340 -0.001 0.000 0.268 30 Q C -0.994 174.953 176.000 -0.088 0.000 1.045 30 Q CA -0.801 54.950 55.803 -0.087 0.000 0.861 30 Q CB 2.099 30.812 28.738 -0.042 0.000 1.344 30 Q HN 0.445 nan 8.270 nan 0.000 0.452 31 D N 2.117 122.484 120.400 -0.054 0.000 2.256 31 D HA 0.376 5.015 4.640 -0.001 0.000 0.250 31 D C -0.397 175.866 176.300 -0.063 0.000 1.093 31 D CA 0.091 54.059 54.000 -0.054 0.000 0.882 31 D CB 0.989 41.773 40.800 -0.027 0.000 1.185 31 D HN 0.428 nan 8.370 nan 0.000 0.437 32 I N -1.831 118.696 120.570 -0.071 0.000 2.865 32 I HA 0.559 4.728 4.170 -0.001 0.000 0.302 32 I C -1.303 174.773 176.117 -0.068 0.000 1.140 32 I CA -1.032 60.222 61.300 -0.077 0.000 1.021 32 I CB 2.253 40.197 38.000 -0.093 0.000 1.233 32 I HN -0.059 nan 8.210 nan 0.000 0.427 33 V N 5.671 125.545 119.914 -0.066 0.000 2.444 33 V HA 0.500 4.620 4.120 -0.001 0.000 0.294 33 V C -0.004 176.059 176.094 -0.052 0.000 1.022 33 V CA -0.378 61.889 62.300 -0.054 0.000 0.850 33 V CB 1.607 33.400 31.823 -0.051 0.000 0.992 33 V HN 0.549 nan 8.190 nan 0.000 0.426 34 I N 4.233 124.775 120.570 -0.046 0.000 2.392 34 I HA 0.449 4.619 4.170 -0.001 0.000 0.295 34 I C -0.225 175.874 176.117 -0.031 0.000 0.985 34 I CA -0.274 61.001 61.300 -0.043 0.000 1.221 34 I CB 1.624 39.597 38.000 -0.044 0.000 1.366 34 I HN 0.635 nan 8.210 nan 0.000 0.467 35 N N 4.353 123.038 118.700 -0.026 0.000 2.461 35 N HA 0.494 5.233 4.740 -0.001 0.000 0.284 35 N C -1.429 174.076 175.510 -0.009 0.000 1.049 35 N CA -0.391 52.650 53.050 -0.015 0.000 0.889 35 N CB 2.347 40.828 38.487 -0.009 0.000 1.365 35 N HN 0.157 nan 8.380 nan 0.000 0.499 36 V N 1.518 121.429 119.914 -0.004 0.000 2.495 36 V HA 0.578 4.697 4.120 -0.001 0.000 0.298 36 V C -0.231 175.881 176.094 0.030 0.000 1.031 36 V CA -0.486 61.815 62.300 0.002 0.000 0.871 36 V CB 1.880 33.700 31.823 -0.005 0.000 0.988 36 V HN 0.592 nan 8.190 nan 0.000 0.432 37 T N 6.031 120.615 114.554 0.051 0.000 2.809 37 T HA 0.707 5.056 4.350 -0.001 0.000 0.284 37 T C -0.513 174.287 174.700 0.166 0.000 0.992 37 T CA -0.147 62.031 62.100 0.129 0.000 0.957 37 T CB 0.989 69.972 68.868 0.190 0.000 0.942 37 T HN 0.404 nan 8.240 nan 0.000 0.439 38 I N 2.993 123.711 120.570 0.248 0.000 2.498 38 I HA 0.394 4.563 4.170 -0.001 0.000 0.290 38 I C -0.129 176.292 176.117 0.506 0.000 1.032 38 I CA -0.832 60.652 61.300 0.308 0.000 1.073 38 I CB 1.843 39.962 38.000 0.198 0.000 1.251 38 I HN 0.587 nan 8.210 nan 0.000 0.426 39 H N 5.476 124.740 119.070 0.323 0.000 2.573 39 H HA 0.623 5.178 4.556 -0.001 0.000 0.351 39 H C -1.499 174.084 175.328 0.424 0.000 1.163 39 H CA -0.738 55.503 56.048 0.322 0.000 1.205 39 H CB 2.510 32.456 29.762 0.306 0.000 1.605 39 H HN 0.559 nan 8.280 nan 0.000 0.525 40 Y N -1.649 118.810 120.300 0.266 0.000 2.641 40 Y HA 0.332 4.881 4.550 -0.001 0.000 0.333 40 Y C -3.408 172.557 175.900 0.107 0.000 1.174 40 Y CA -3.191 55.041 58.100 0.219 0.000 1.057 40 Y CB 0.091 38.718 38.460 0.277 0.000 1.322 40 Y HN 0.329 nan 8.280 nan 0.000 0.457 41 P HA 0.087 nan 4.420 nan 0.000 0.260 41 P C 0.398 177.529 177.300 -0.280 0.000 1.172 41 P CA 1.397 64.423 63.100 -0.122 0.000 0.760 41 P CB 0.960 32.613 31.700 -0.080 0.000 0.773 42 A N 4.982 127.651 122.820 -0.252 0.000 1.940 42 A HA -0.230 4.089 4.320 -0.001 0.000 0.219 42 A C 1.816 179.306 177.584 -0.157 0.000 1.176 42 A CA 1.984 53.879 52.037 -0.237 0.000 0.631 42 A CB -0.949 17.953 19.000 -0.163 0.000 0.814 42 A HN 0.643 nan 8.150 nan 0.000 0.446 43 D N 0.030 120.352 120.400 -0.130 0.000 2.117 43 D HA -0.197 4.443 4.640 -0.001 0.000 0.198 43 D C 1.608 177.841 176.300 -0.112 0.000 0.982 43 D CA 1.444 55.384 54.000 -0.100 0.000 0.828 43 D CB -0.491 40.256 40.800 -0.088 0.000 0.967 43 D HN 0.485 nan 8.370 nan 0.000 0.464 44 K N 0.854 121.140 120.400 -0.190 0.000 2.211 44 K HA 0.008 4.328 4.320 -0.001 0.000 0.203 44 K C 2.382 178.917 176.600 -0.108 0.000 1.050 44 K CA 0.901 57.001 56.287 -0.312 0.000 0.945 44 K CB -0.106 31.916 32.500 -0.797 0.000 0.732 44 K HN 0.150 nan 8.250 nan 0.000 0.451 45 A N 1.651 124.500 122.820 0.050 0.000 1.883 45 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 45 A C 2.133 179.802 177.584 0.143 0.000 1.186 45 A CA 1.618 53.797 52.037 0.235 0.000 0.624 45 A CB -0.403 18.644 19.000 0.079 0.000 0.822 45 A HN 0.131 nan 8.150 nan 0.000 0.444 46 R N -0.694 119.839 120.500 0.055 0.000 2.148 46 R HA -0.034 4.305 4.340 -0.001 0.000 0.227 46 R C 0.984 177.318 176.300 0.057 0.000 1.103 46 R CA 1.657 57.785 56.100 0.047 0.000 0.983 46 R CB -0.322 29.987 30.300 0.015 0.000 0.874 46 R HN 0.492 nan 8.270 nan 0.000 0.451 47 T N -1.030 113.554 114.554 0.051 0.000 3.244 47 T HA 0.063 4.413 4.350 -0.001 0.000 0.254 47 T C 1.143 175.925 174.700 0.136 0.000 1.024 47 T CA 0.169 62.307 62.100 0.063 0.000 0.920 47 T CB 0.431 69.312 68.868 0.022 0.000 1.042 47 T HN 0.074 nan 8.240 nan 0.000 0.572 48 S N 1.416 117.229 115.700 0.188 0.000 2.447 48 S HA -0.073 4.397 4.470 -0.001 0.000 0.233 48 S C 1.669 176.384 174.600 0.192 0.000 1.006 48 S CA 0.954 59.334 58.200 0.301 0.000 0.957 48 S CB -0.014 63.357 63.200 0.285 0.000 0.773 48 S HN 0.380 nan 8.310 nan 0.000 0.507 49 E N 0.458 120.733 120.200 0.125 0.000 2.465 49 E HA 0.168 4.517 4.350 -0.001 0.000 0.195 49 E C -0.535 176.110 176.600 0.074 0.000 1.028 49 E CA 0.090 56.539 56.400 0.081 0.000 0.899 49 E CB 0.307 30.042 29.700 0.058 0.000 1.032 49 E HN 0.478 nan 8.360 nan 0.000 0.468 50 D N -0.138 120.317 120.400 0.091 0.000 2.559 50 D HA 0.227 4.866 4.640 -0.001 0.000 0.234 50 D C 0.413 176.766 176.300 0.088 0.000 1.226 50 D CA 0.058 54.103 54.000 0.075 0.000 0.830 50 D CB 0.421 41.259 40.800 0.063 0.000 1.028 50 D HN 0.238 nan 8.370 nan 0.000 0.492 51 I N -3.395 117.239 120.570 0.106 0.000 3.480 51 I HA 0.407 4.577 4.170 -0.001 0.000 0.317 51 I C -1.333 174.841 176.117 0.094 0.000 1.262 51 I CA -1.199 60.170 61.300 0.116 0.000 1.007 51 I CB 1.558 39.669 38.000 0.184 0.000 1.293 51 I HN -0.205 nan 8.210 nan 0.000 0.451 52 N N 0.371 119.129 118.700 0.095 0.000 2.666 52 N HA 0.213 4.953 4.740 -0.001 0.000 0.253 52 N C -1.420 174.115 175.510 0.043 0.000 1.621 52 N CA -0.251 52.831 53.050 0.053 0.000 0.785 52 N CB 0.722 39.229 38.487 0.034 0.000 1.332 52 N HN 0.842 nan 8.380 nan 0.000 0.514 53 D N -0.984 119.439 120.400 0.037 0.000 2.738 53 D HA 0.025 4.664 4.640 -0.001 0.000 0.345 53 D C 0.242 176.432 176.300 -0.183 0.000 1.465 53 D CA -0.222 53.776 54.000 -0.004 0.000 0.935 53 D CB -0.512 40.352 40.800 0.105 0.000 1.543 53 D HN 0.308 nan 8.370 nan 0.000 0.399 54 A N 1.102 123.774 122.820 -0.248 0.000 2.567 54 A HA 0.234 4.553 4.320 -0.001 0.000 0.236 54 A C 0.327 177.369 177.584 -0.904 0.000 1.088 54 A CA -0.023 51.644 52.037 -0.616 0.000 0.776 54 A CB 0.186 19.080 19.000 -0.176 0.000 1.033 54 A HN 0.451 nan 8.150 nan 0.000 0.513 55 L N 1.332 121.799 121.223 -1.261 0.000 2.313 55 L HA 0.202 4.542 4.340 -0.001 0.000 0.282 55 L C -0.177 176.342 176.870 -0.584 0.000 1.092 55 L CA -0.317 53.810 54.840 -1.188 0.000 0.831 55 L CB 0.324 41.698 42.059 -1.141 0.000 1.159 55 L HN 0.796 nan 8.230 nan 0.000 0.442 56 N N 3.897 122.327 118.700 -0.449 0.000 2.558 56 N HA 0.071 4.810 4.740 -0.001 0.000 0.242 56 N C 0.428 175.781 175.510 -0.263 0.000 0.979 56 N CA -0.520 52.317 53.050 -0.355 0.000 0.931 56 N CB 0.775 39.086 38.487 -0.294 0.000 1.122 56 N HN 0.508 nan 8.380 nan 0.000 0.508 57 Y N 2.592 122.810 120.300 -0.136 0.000 2.384 57 Y HA 0.013 4.563 4.550 -0.001 0.000 0.289 57 Y C 1.794 177.654 175.900 -0.066 0.000 1.152 57 Y CA 0.992 59.037 58.100 -0.091 0.000 1.258 57 Y CB -0.275 38.152 38.460 -0.056 0.000 0.979 57 Y HN 0.389 nan 8.280 nan 0.000 0.549 58 R N 0.114 120.486 120.500 -0.214 0.000 2.090 58 R HA -0.068 4.271 4.340 -0.001 0.000 0.228 58 R C 2.048 178.316 176.300 -0.053 0.000 1.110 58 R CA 1.739 57.790 56.100 -0.083 0.000 0.973 58 R CB -0.290 29.892 30.300 -0.197 0.000 0.869 58 R HN 0.414 nan 8.270 nan 0.000 0.440 59 T N 0.308 114.804 114.554 -0.097 0.000 2.770 59 T HA -0.081 4.268 4.350 -0.001 0.000 0.263 59 T C 1.901 176.577 174.700 -0.040 0.000 1.039 59 T CA 1.230 63.289 62.100 -0.069 0.000 1.142 59 T CB -0.131 68.682 68.868 -0.091 0.000 0.868 59 T HN -0.026 nan 8.240 nan 0.000 0.435 60 V N 1.911 121.802 119.914 -0.040 0.000 2.252 60 V HA -0.244 3.875 4.120 -0.001 0.000 0.249 60 V C 2.798 178.892 176.094 0.000 0.000 1.056 60 V CA 2.279 64.564 62.300 -0.024 0.000 1.022 60 V CB -1.375 30.438 31.823 -0.017 0.000 0.641 60 V HN 0.531 nan 8.190 nan 0.000 0.445 61 T N -0.432 114.138 114.554 0.027 0.000 2.684 61 T HA -0.273 4.076 4.350 -0.001 0.000 0.267 61 T C 1.941 176.656 174.700 0.024 0.000 1.036 61 T CA 1.948 64.069 62.100 0.034 0.000 1.148 61 T CB -0.280 68.626 68.868 0.063 0.000 0.863 61 T HN 0.484 nan 8.240 nan 0.000 0.436 62 K N 0.980 121.390 120.400 0.016 0.000 2.020 62 K HA -0.210 4.110 4.320 -0.001 0.000 0.212 62 K C 2.105 178.718 176.600 0.022 0.000 1.050 62 K CA 1.718 58.013 56.287 0.013 0.000 0.929 62 K CB -0.182 32.317 32.500 -0.001 0.000 0.714 62 K HN 0.191 nan 8.250 nan 0.000 0.443 63 N N 1.009 119.717 118.700 0.014 0.000 2.120 63 N HA -0.149 4.590 4.740 -0.001 0.000 0.188 63 N C 1.963 177.510 175.510 0.062 0.000 1.024 63 N CA 1.443 54.509 53.050 0.026 0.000 0.852 63 N CB -0.312 38.172 38.487 -0.006 0.000 1.003 63 N HN 0.303 nan 8.380 nan 0.000 0.424 64 I N 1.097 121.694 120.570 0.044 0.000 2.142 64 I HA -0.241 3.928 4.170 -0.001 0.000 0.240 64 I C 2.114 178.285 176.117 0.091 0.000 1.078 64 I CA 0.956 62.297 61.300 0.067 0.000 1.343 64 I CB -0.337 37.680 38.000 0.027 0.000 1.046 64 I HN 0.025 nan 8.210 nan 0.000 0.405 65 I N 0.435 121.038 120.570 0.055 0.000 2.069 65 I HA -0.392 3.778 4.170 -0.001 0.000 0.237 65 I C 2.802 178.956 176.117 0.062 0.000 1.053 65 I CA 1.826 63.153 61.300 0.044 0.000 1.311 65 I CB -0.587 37.430 38.000 0.028 0.000 1.030 65 I HN 0.362 nan 8.210 nan 0.000 0.398 66 Q N 0.223 120.064 119.800 0.068 0.000 2.112 66 Q HA -0.321 4.018 4.340 -0.001 0.000 0.206 66 Q C 2.392 178.454 176.000 0.103 0.000 0.987 66 Q CA 2.053 57.899 55.803 0.071 0.000 0.858 66 Q CB -0.300 28.476 28.738 0.063 0.000 0.905 66 Q HN 0.588 nan 8.270 nan 0.000 0.420 67 H N -0.721 118.385 119.070 0.060 0.000 2.395 67 H HA -0.062 4.493 4.556 -0.001 0.000 0.299 67 H C 1.871 177.316 175.328 0.196 0.000 1.070 67 H CA 1.555 57.664 56.048 0.102 0.000 1.356 67 H CB 0.357 30.173 29.762 0.090 0.000 1.401 67 H HN 0.223 nan 8.280 nan 0.000 0.524 68 V N 1.184 121.155 119.914 0.094 0.000 2.407 68 V HA -0.147 3.973 4.120 -0.001 0.000 0.245 68 V C 2.244 178.405 176.094 0.112 0.000 1.041 68 V CA 1.680 64.032 62.300 0.087 0.000 1.040 68 V CB -0.332 31.496 31.823 0.008 0.000 0.671 68 V HN 0.396 nan 8.190 nan 0.000 0.455 69 E N 0.629 120.866 120.200 0.061 0.000 2.152 69 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 69 E C 1.099 177.741 176.600 0.070 0.000 0.983 69 E CA 1.084 57.515 56.400 0.051 0.000 0.818 69 E CB -0.193 29.523 29.700 0.026 0.000 0.758 69 E HN 0.705 nan 8.360 nan 0.000 0.467 70 N N 0.621 119.347 118.700 0.044 0.000 2.327 70 N HA 0.104 4.843 4.740 -0.001 0.000 0.231 70 N C -0.638 174.856 175.510 -0.026 0.000 1.130 70 N CA -0.188 52.876 53.050 0.023 0.000 0.845 70 N CB 0.307 38.800 38.487 0.010 0.000 1.073 70 N HN 0.036 nan 8.380 nan 0.000 0.496 71 N N -0.236 118.455 118.700 -0.014 0.000 2.972 71 N HA 0.434 5.173 4.740 -0.001 0.000 0.262 71 N C -1.288 174.154 175.510 -0.114 0.000 1.478 71 N CA -0.717 52.214 53.050 -0.198 0.000 0.841 71 N CB 1.769 39.930 38.487 -0.544 0.000 1.512 71 N HN -0.084 nan 8.380 nan 0.000 0.548 72 R N 0.467 120.736 120.500 -0.386 0.000 2.621 72 R HA 0.533 4.873 4.340 -0.001 0.000 0.292 72 R C -1.542 174.479 176.300 -0.465 0.000 0.969 72 R CA -0.567 55.437 56.100 -0.160 0.000 0.887 72 R CB 1.422 31.634 30.300 -0.146 0.000 1.180 72 R HN 0.356 nan 8.270 nan 0.000 0.450 73 F N -0.041 119.945 119.950 0.059 0.000 2.540 73 F HA 0.223 4.750 4.527 -0.001 0.000 0.317 73 F C 1.315 177.139 175.800 0.040 0.000 1.104 73 F CA -0.726 57.297 58.000 0.039 0.000 0.913 73 F CB 2.256 41.278 39.000 0.037 0.000 1.170 73 F HN 0.540 nan 8.300 nan 0.000 0.450 74 S N 1.080 116.888 115.700 0.181 0.000 2.406 74 S HA 0.227 4.696 4.470 -0.001 0.000 0.224 74 S C 0.118 174.786 174.600 0.113 0.000 1.030 74 S CA 0.561 58.828 58.200 0.111 0.000 0.958 74 S CB 0.088 63.327 63.200 0.065 0.000 0.811 74 S HN 0.371 nan 8.310 nan 0.000 0.489 75 L N -0.002 121.300 121.223 0.133 0.000 2.393 75 L HA 0.494 4.833 4.340 -0.001 0.000 0.260 75 L C 0.769 177.688 176.870 0.082 0.000 1.002 75 L CA -0.490 54.404 54.840 0.091 0.000 0.818 75 L CB 1.576 43.677 42.059 0.070 0.000 1.369 75 L HN 0.040 nan 8.230 nan 0.000 0.412 76 L N 0.389 121.635 121.223 0.037 0.000 2.046 76 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 76 L C 1.718 178.587 176.870 -0.002 0.000 1.077 76 L CA 1.385 56.222 54.840 -0.003 0.000 0.747 76 L CB 0.191 42.243 42.059 -0.012 0.000 0.896 76 L HN 0.805 nan 8.230 nan 0.000 0.432 77 E N -0.179 120.035 120.200 0.022 0.000 2.058 77 E HA -0.231 4.118 4.350 -0.001 0.000 0.194 77 E C 2.112 178.740 176.600 0.046 0.000 0.997 77 E CA 1.085 57.501 56.400 0.028 0.000 0.801 77 E CB -0.136 29.584 29.700 0.034 0.000 0.746 77 E HN 0.199 nan 8.360 nan 0.000 0.450 78 K N 0.352 120.802 120.400 0.084 0.000 2.002 78 K HA -0.111 4.208 4.320 -0.001 0.000 0.209 78 K C 2.152 178.848 176.600 0.160 0.000 1.048 78 K CA 0.757 57.127 56.287 0.138 0.000 0.930 78 K CB -0.796 31.820 32.500 0.194 0.000 0.714 78 K HN 0.149 nan 8.250 nan 0.000 0.438 79 L N 1.678 122.961 121.223 0.100 0.000 2.012 79 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 79 L C 1.943 178.751 176.870 -0.104 0.000 1.073 79 L CA 2.087 56.827 54.840 -0.166 0.000 0.748 79 L CB -1.243 40.478 42.059 -0.563 0.000 0.891 79 L HN 0.193 nan 8.230 nan 0.000 0.431 80 T N -1.007 113.506 114.554 -0.068 0.000 2.708 80 T HA -0.256 4.093 4.350 -0.001 0.000 0.266 80 T C 1.750 176.436 174.700 -0.024 0.000 1.037 80 T CA 1.596 63.666 62.100 -0.050 0.000 1.146 80 T CB -0.306 68.542 68.868 -0.034 0.000 0.865 80 T HN 0.376 nan 8.240 nan 0.000 0.435 81 Q N 1.427 121.229 119.800 0.003 0.000 2.030 81 Q HA -0.165 4.175 4.340 -0.001 0.000 0.204 81 Q C 1.841 177.833 176.000 -0.012 0.000 0.986 81 Q CA 1.964 57.769 55.803 0.004 0.000 0.843 81 Q CB -0.682 28.072 28.738 0.027 0.000 0.904 81 Q HN 0.408 nan 8.270 nan 0.000 0.420 82 D N -0.902 119.517 120.400 0.032 0.000 2.126 82 D HA -0.177 4.462 4.640 -0.001 0.000 0.190 82 D C 1.858 178.110 176.300 -0.080 0.000 1.001 82 D CA 1.862 55.865 54.000 0.005 0.000 0.841 82 D CB -0.378 40.554 40.800 0.221 0.000 0.949 82 D HN 0.211 nan 8.370 nan 0.000 0.446 83 V N 0.644 120.536 119.914 -0.036 0.000 2.343 83 V HA -0.199 3.920 4.120 -0.001 0.000 0.247 83 V C 2.379 178.423 176.094 -0.084 0.000 1.051 83 V CA 1.127 63.395 62.300 -0.054 0.000 1.036 83 V CB -0.565 31.234 31.823 -0.040 0.000 0.654 83 V HN 0.164 nan 8.190 nan 0.000 0.451 84 L N 0.764 121.938 121.223 -0.082 0.000 2.042 84 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 84 L C 2.073 178.842 176.870 -0.168 0.000 1.076 84 L CA 2.069 56.845 54.840 -0.106 0.000 0.749 84 L CB -1.085 40.928 42.059 -0.077 0.000 0.893 84 L HN 0.297 nan 8.230 nan 0.000 0.432 85 D N -0.132 120.167 120.400 -0.167 0.000 2.097 85 D HA -0.194 4.446 4.640 -0.001 0.000 0.195 85 D C 2.317 178.492 176.300 -0.209 0.000 0.989 85 D CA 2.024 55.895 54.000 -0.215 0.000 0.827 85 D CB -0.193 40.506 40.800 -0.168 0.000 0.966 85 D HN 0.474 nan 8.370 nan 0.000 0.456 86 I N 1.127 121.592 120.570 -0.175 0.000 2.264 86 I HA -0.261 3.909 4.170 -0.001 0.000 0.248 86 I C 2.475 178.515 176.117 -0.128 0.000 1.111 86 I CA 0.976 62.186 61.300 -0.150 0.000 1.382 86 I CB -0.297 37.623 38.000 -0.133 0.000 1.060 86 I HN -0.076 nan 8.210 nan 0.000 0.418 87 A N 2.005 124.747 122.820 -0.130 0.000 1.855 87 A HA -0.179 4.140 4.320 -0.001 0.000 0.215 87 A C 2.315 179.818 177.584 -0.135 0.000 1.191 87 A CA 1.531 53.503 52.037 -0.108 0.000 0.613 87 A CB -0.555 18.391 19.000 -0.090 0.000 0.829 87 A HN 0.529 nan 8.150 nan 0.000 0.442 88 R N 0.154 120.508 120.500 -0.242 0.000 2.319 88 R HA 0.118 4.458 4.340 -0.001 0.000 0.204 88 R C 1.323 177.425 176.300 -0.331 0.000 0.954 88 R CA 0.888 56.769 56.100 -0.365 0.000 1.066 88 R CB -0.360 29.429 30.300 -0.852 0.000 0.991 88 R HN 0.686 nan 8.270 nan 0.000 0.486 89 E N 1.087 121.160 120.200 -0.212 0.000 2.085 89 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 89 E C 0.165 176.714 176.600 -0.086 0.000 0.994 89 E CA 0.739 57.047 56.400 -0.154 0.000 0.801 89 E CB -0.035 29.595 29.700 -0.117 0.000 0.743 89 E HN 0.399 nan 8.360 nan 0.000 0.453 90 H N 0.769 119.747 119.070 -0.153 0.000 2.886 90 H HA -0.061 4.495 4.556 -0.001 0.000 0.329 90 H C 1.070 176.345 175.328 -0.088 0.000 1.044 90 H CA 0.720 56.662 56.048 -0.177 0.000 1.456 90 H CB 0.595 30.170 29.762 -0.311 0.000 1.464 90 H HN 0.397 nan 8.280 nan 0.000 0.573 91 H N 3.112 122.011 119.070 -0.286 0.000 2.557 91 H HA -0.126 4.429 4.556 -0.001 0.000 0.287 91 H C 0.629 176.210 175.328 0.422 0.000 1.043 91 H CA 0.489 56.560 56.048 0.039 0.000 1.226 91 H CB -0.113 29.627 29.762 -0.037 0.000 1.361 91 H HN 0.525 nan 8.280 nan 0.000 0.592 92 W N 1.486 122.903 121.300 0.196 0.000 2.942 92 W HA 0.210 4.869 4.660 -0.001 0.000 0.263 92 W C 0.454 177.136 176.519 0.272 0.000 1.296 92 W CA -0.796 56.675 57.345 0.211 0.000 1.504 92 W CB -0.219 29.298 29.460 0.095 0.000 1.096 92 W HN -0.124 nan 8.180 nan 0.000 0.639 93 V N 2.220 122.416 119.914 0.471 0.000 2.434 93 V HA -0.063 4.057 4.120 -0.001 0.000 0.281 93 V C 1.265 177.691 176.094 0.554 0.000 1.005 93 V CA 1.057 63.622 62.300 0.442 0.000 1.089 93 V CB 0.252 32.243 31.823 0.280 0.000 0.978 93 V HN 0.030 nan 8.190 nan 0.000 0.474 94 T N 3.798 118.644 114.554 0.486 0.000 2.894 94 T HA 0.051 4.400 4.350 -0.001 0.000 0.258 94 T C 0.005 174.915 174.700 0.351 0.000 1.043 94 T CA 1.204 63.522 62.100 0.363 0.000 1.141 94 T CB 0.015 69.061 68.868 0.297 0.000 0.873 94 T HN 0.629 nan 8.240 nan 0.000 0.449 95 Y N 0.085 120.538 120.300 0.255 0.000 2.571 95 Y HA 0.600 5.149 4.550 -0.001 0.000 0.341 95 Y C -1.846 174.186 175.900 0.219 0.000 1.076 95 Y CA -1.680 56.496 58.100 0.126 0.000 1.029 95 Y CB 1.304 39.604 38.460 -0.267 0.000 1.308 95 Y HN 0.051 nan 8.280 nan 0.000 0.461 96 A N 4.181 126.679 122.820 -0.537 0.000 2.517 96 A HA 0.648 4.968 4.320 -0.001 0.000 0.297 96 A C -1.790 175.436 177.584 -0.597 0.000 1.050 96 A CA -0.660 51.145 52.037 -0.386 0.000 0.694 96 A CB 1.832 20.781 19.000 -0.085 0.000 1.277 96 A HN 0.741 nan 8.150 nan 0.000 0.400 97 E N 1.091 121.072 120.200 -0.365 0.000 2.293 97 E HA 0.672 5.022 4.350 -0.001 0.000 0.270 97 E C -1.956 174.599 176.600 -0.075 0.000 0.879 97 E CA -0.572 55.705 56.400 -0.206 0.000 0.756 97 E CB 2.326 31.971 29.700 -0.091 0.000 1.208 97 E HN 0.466 nan 8.360 nan 0.000 0.428 98 V N 3.760 123.646 119.914 -0.047 0.000 2.567 98 V HA 0.264 4.384 4.120 -0.001 0.000 0.298 98 V C -0.835 175.247 176.094 -0.021 0.000 1.047 98 V CA -0.679 61.602 62.300 -0.032 0.000 0.880 98 V CB 1.750 33.547 31.823 -0.044 0.000 1.009 98 V HN 0.702 nan 8.190 nan 0.000 0.429 99 E N 5.459 125.650 120.200 -0.015 0.000 2.171 99 E HA 0.666 5.015 4.350 -0.001 0.000 0.271 99 E C -1.469 175.113 176.600 -0.030 0.000 0.916 99 E CA -0.631 55.760 56.400 -0.015 0.000 0.774 99 E CB 1.705 31.403 29.700 -0.003 0.000 1.128 99 E HN 0.657 nan 8.360 nan 0.000 0.403 100 I N 3.950 124.497 120.570 -0.038 0.000 2.439 100 I HA 0.226 4.395 4.170 -0.001 0.000 0.285 100 I C -1.037 175.048 176.117 -0.054 0.000 1.021 100 I CA -0.808 60.459 61.300 -0.054 0.000 1.091 100 I CB 1.829 39.784 38.000 -0.075 0.000 1.242 100 I HN 0.525 nan 8.210 nan 0.000 0.439 101 D N 5.905 126.270 120.400 -0.057 0.000 2.277 101 D HA 0.167 4.806 4.640 -0.001 0.000 0.249 101 D C -0.080 176.175 176.300 -0.075 0.000 1.134 101 D CA -0.238 53.724 54.000 -0.064 0.000 0.863 101 D CB 1.255 42.013 40.800 -0.070 0.000 1.143 101 D HN 0.304 nan 8.370 nan 0.000 0.458 102 K N 3.893 124.250 120.400 -0.072 0.000 2.300 102 K HA 0.175 4.495 4.320 -0.001 0.000 0.264 102 K C -0.836 175.709 176.600 -0.091 0.000 1.083 102 K CA -0.821 55.425 56.287 -0.068 0.000 0.958 102 K CB 0.284 32.756 32.500 -0.047 0.000 1.318 102 K HN 0.267 nan 8.250 nan 0.000 0.448 103 L N 5.099 126.248 121.223 -0.124 0.000 2.540 103 L HA -0.057 4.282 4.340 -0.001 0.000 0.276 103 L C 0.334 177.086 176.870 -0.196 0.000 1.212 103 L CA 0.926 55.619 54.840 -0.245 0.000 0.893 103 L CB -0.490 41.433 42.059 -0.228 0.000 1.138 103 L HN 0.722 nan 8.230 nan 0.000 0.491 104 H N 2.020 121.079 119.070 -0.019 0.000 2.592 104 H HA -0.215 4.340 4.556 -0.001 0.000 0.323 104 H C 1.112 176.421 175.328 -0.033 0.000 1.117 104 H CA 0.699 56.731 56.048 -0.025 0.000 1.120 104 H CB -1.204 28.543 29.762 -0.025 0.000 1.561 104 H HN 0.734 nan 8.280 nan 0.000 0.409 105 A N 0.327 123.155 122.820 0.013 0.000 1.997 105 A HA 0.183 4.502 4.320 -0.001 0.000 0.212 105 A C 0.982 178.563 177.584 -0.005 0.000 1.178 105 A CA 0.450 52.488 52.037 0.002 0.000 0.698 105 A CB 0.736 19.728 19.000 -0.014 0.000 0.842 105 A HN 0.166 nan 8.150 nan 0.000 0.458 106 L N 0.907 122.126 121.223 -0.007 0.000 2.329 106 L HA 0.389 4.728 4.340 -0.001 0.000 0.279 106 L C 0.382 177.214 176.870 -0.062 0.000 1.014 106 L CA -0.541 54.281 54.840 -0.030 0.000 0.814 106 L CB 1.343 43.398 42.059 -0.008 0.000 1.257 106 L HN 0.506 nan 8.230 nan 0.000 0.424 107 R N 2.192 122.579 120.500 -0.189 0.000 2.594 107 R HA 0.305 4.644 4.340 -0.001 0.000 0.272 107 R C -0.677 175.383 176.300 -0.399 0.000 1.074 107 R CA -0.315 55.553 56.100 -0.388 0.000 1.105 107 R CB 0.184 30.067 30.300 -0.695 0.000 1.008 107 R HN 0.531 nan 8.270 nan 0.000 0.472 108 Y N -2.142 118.184 120.300 0.042 0.000 4.936 108 Y HA -0.257 4.293 4.550 0.000 0.000 0.260 108 Y C -0.141 175.786 175.900 0.046 0.000 0.928 108 Y CA 0.427 58.548 58.100 0.036 0.000 1.869 108 Y CB -2.150 36.324 38.460 0.023 0.000 1.344 108 Y HN 0.935 nan 8.280 nan 0.000 0.521 109 A N -0.127 122.787 122.820 0.157 0.000 2.371 109 A HA 0.704 5.024 4.320 -0.001 0.000 0.311 109 A C 0.674 178.320 177.584 0.103 0.000 1.068 109 A CA -0.190 51.913 52.037 0.110 0.000 0.744 109 A CB 0.816 19.857 19.000 0.068 0.000 1.239 109 A HN -0.015 nan 8.150 nan 0.000 0.435 110 D N 0.858 121.299 120.400 0.068 0.000 2.158 110 D HA -0.015 4.625 4.640 -0.001 0.000 0.197 110 D C 1.064 177.266 176.300 -0.163 0.000 0.995 110 D CA 2.527 56.526 54.000 -0.002 0.000 0.846 110 D CB 0.070 40.864 40.800 -0.009 0.000 0.941 110 D HN 0.914 nan 8.370 nan 0.000 0.456 111 S N -2.796 112.851 115.700 -0.088 0.000 2.653 111 S HA 0.318 4.787 4.470 -0.001 0.000 0.264 111 S C -1.692 172.877 174.600 -0.052 0.000 1.070 111 S CA -0.925 57.209 58.200 -0.110 0.000 0.885 111 S CB 1.059 64.166 63.200 -0.153 0.000 1.157 111 S HN 0.072 nan 8.310 nan 0.000 0.479 112 V N 1.562 121.447 119.914 -0.049 0.000 2.760 112 V HA 0.909 5.028 4.120 -0.001 0.000 0.309 112 V C -0.570 175.504 176.094 -0.033 0.000 1.077 112 V CA 0.548 62.831 62.300 -0.028 0.000 0.910 112 V CB 1.761 33.573 31.823 -0.018 0.000 1.008 112 V HN 1.907 nan 8.190 nan 0.000 0.424 113 S N 5.956 121.642 115.700 -0.024 0.000 2.634 113 S HA 0.879 5.348 4.470 -0.001 0.000 0.296 113 S C -0.807 173.784 174.600 -0.015 0.000 1.104 113 S CA -0.836 57.349 58.200 -0.025 0.000 0.920 113 S CB 1.951 65.136 63.200 -0.024 0.000 1.111 113 S HN 1.248 nan 8.310 nan 0.000 0.493 114 M N 1.956 121.546 119.600 -0.017 0.000 2.259 114 M HA 0.594 5.073 4.480 -0.001 0.000 0.304 114 M C -1.496 174.799 176.300 -0.008 0.000 1.019 114 M CA 0.211 55.506 55.300 -0.009 0.000 0.922 114 M CB 2.002 34.594 32.600 -0.013 0.000 1.600 114 M HN 0.783 nan 8.290 nan 0.000 0.433 115 T N 5.892 120.448 114.554 0.004 0.000 2.829 115 T HA 0.786 5.135 4.350 -0.001 0.000 0.280 115 T C -0.925 173.786 174.700 0.017 0.000 0.999 115 T CA -0.637 61.469 62.100 0.010 0.000 0.983 115 T CB 1.093 69.974 68.868 0.021 0.000 0.968 115 T HN 0.667 nan 8.240 nan 0.000 0.446 116 L N 2.269 123.501 121.223 0.014 0.000 2.434 116 L HA 0.747 5.086 4.340 -0.001 0.000 0.260 116 L C -0.200 176.680 176.870 0.016 0.000 0.983 116 L CA -0.859 53.996 54.840 0.024 0.000 0.820 116 L CB 2.479 44.549 42.059 0.019 0.000 1.361 116 L HN 0.853 nan 8.230 nan 0.000 0.410 117 S N -0.135 115.592 115.700 0.045 0.000 2.697 117 S HA 0.768 5.238 4.470 -0.001 0.000 0.289 117 S C -1.783 172.902 174.600 0.141 0.000 1.149 117 S CA -0.782 57.426 58.200 0.014 0.000 0.850 117 S CB 2.499 65.731 63.200 0.054 0.000 1.151 117 S HN 0.672 nan 8.310 nan 0.000 0.491 118 W N 0.666 121.863 121.300 -0.172 0.000 3.274 118 W HA 0.573 5.233 4.660 -0.001 0.000 0.327 118 W C -1.385 175.159 176.519 0.041 0.000 1.172 118 W CA -0.248 57.065 57.345 -0.054 0.000 1.217 118 W CB 1.501 30.919 29.460 -0.070 0.000 1.376 118 W HN 0.736 nan 8.180 nan 0.000 0.507 119 Q N 3.678 123.080 119.800 -0.663 0.000 2.306 119 Q HA 0.645 4.984 4.340 -0.001 0.000 0.269 119 Q C -0.049 175.223 176.000 -1.213 0.000 1.053 119 Q CA -0.652 54.776 55.803 -0.625 0.000 0.879 119 Q CB 2.092 30.640 28.738 -0.316 0.000 1.344 119 Q HN 0.784 nan 8.270 nan 0.000 0.464 120 R N 0.000 120.136 120.500 -0.607 0.000 2.786 120 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 120 R CA 0.000 55.847 56.100 -0.422 0.000 0.921 120 R CB 0.000 30.103 30.300 -0.328 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535