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_G 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 0.000 177.560 177.584 -0.039 0.000 1.274 2 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 2 A CB 0.000 18.976 19.000 -0.041 0.000 0.831 3 Q N 0.883 120.655 119.800 -0.047 0.000 2.644 3 Q HA 0.499 4.838 4.340 -0.000 0.000 0.245 3 Q C -2.297 173.666 176.000 -0.061 0.000 1.064 3 Q CA -1.620 54.155 55.803 -0.047 0.000 0.860 3 Q CB 0.484 29.194 28.738 -0.047 0.000 1.145 3 Q HN 0.462 nan 8.270 nan 0.000 0.515 4 P HA -0.074 nan 4.420 nan 0.000 0.171 4 P C -1.347 175.897 177.300 -0.093 0.000 1.189 4 P CA 0.557 63.611 63.100 -0.076 0.000 0.880 4 P CB -0.176 31.489 31.700 -0.059 0.000 1.564 5 A N 0.791 123.539 122.820 -0.120 0.000 2.476 5 A HA 0.665 4.985 4.320 -0.000 0.000 0.280 5 A C -0.254 177.181 177.584 -0.248 0.000 1.081 5 A CA -0.553 51.397 52.037 -0.145 0.000 0.753 5 A CB 1.182 20.155 19.000 -0.044 0.000 1.248 5 A HN 0.234 nan 8.150 nan 0.000 0.424 6 A N 2.980 125.560 122.820 -0.401 0.000 2.328 6 A HA 0.726 5.046 4.320 -0.000 0.000 0.284 6 A C -0.244 177.148 177.584 -0.321 0.000 1.160 6 A CA -0.189 51.591 52.037 -0.428 0.000 0.818 6 A CB -0.034 18.517 19.000 -0.748 0.000 1.087 6 A HN 0.771 nan 8.150 nan 0.000 0.504 7 I N 2.980 123.420 120.570 -0.216 0.000 2.404 7 I HA 0.378 4.547 4.170 -0.000 0.000 0.293 7 I C -0.540 175.580 176.117 0.004 0.000 0.992 7 I CA -0.211 60.986 61.300 -0.171 0.000 1.149 7 I CB 1.599 39.422 38.000 -0.294 0.000 1.315 7 I HN 0.487 nan 8.210 nan 0.000 0.446 8 I N 6.364 127.003 120.570 0.114 0.000 2.389 8 I HA 0.427 4.597 4.170 -0.000 0.000 0.288 8 I C -0.256 175.899 176.117 0.064 0.000 0.999 8 I CA -0.567 60.796 61.300 0.105 0.000 1.129 8 I CB 1.322 39.433 38.000 0.185 0.000 1.288 8 I HN 0.497 nan 8.210 nan 0.000 0.444 9 R N 6.744 127.245 120.500 0.002 0.000 2.494 9 R HA 0.631 4.971 4.340 -0.000 0.000 0.305 9 R C -0.975 175.297 176.300 -0.046 0.000 0.959 9 R CA -0.784 55.317 56.100 0.002 0.000 0.864 9 R CB 2.441 32.743 30.300 0.004 0.000 1.159 9 R HN 0.530 nan 8.270 nan 0.000 0.446 10 I N 3.592 124.147 120.570 -0.025 0.000 2.330 10 I HA 0.220 4.390 4.170 -0.000 0.000 0.286 10 I C -0.177 175.925 176.117 -0.026 0.000 1.025 10 I CA -0.454 60.821 61.300 -0.042 0.000 1.197 10 I CB 1.076 39.067 38.000 -0.015 0.000 1.358 10 I HN 0.310 nan 8.210 nan 0.000 0.467 11 K N 5.686 126.064 120.400 -0.036 0.000 2.248 11 K HA 0.327 4.647 4.320 -0.000 0.000 0.281 11 K C -0.129 176.458 176.600 -0.022 0.000 1.054 11 K CA -0.449 55.824 56.287 -0.025 0.000 0.903 11 K CB 0.485 32.969 32.500 -0.027 0.000 1.077 11 K HN 0.514 nan 8.250 nan 0.000 0.474 12 N N 1.697 120.386 118.700 -0.019 0.000 2.671 12 N HA -0.223 4.517 4.740 -0.000 0.000 0.261 12 N C -1.018 174.480 175.510 -0.020 0.000 1.053 12 N CA -0.155 52.882 53.050 -0.021 0.000 0.732 12 N CB -0.748 37.727 38.487 -0.020 0.000 0.887 12 N HN 0.316 nan 8.380 nan 0.000 0.546 13 L N 1.293 122.504 121.223 -0.020 0.000 2.385 13 L HA 0.184 4.524 4.340 -0.000 0.000 0.281 13 L C 0.297 177.153 176.870 -0.023 0.000 1.106 13 L CA 0.174 55.004 54.840 -0.017 0.000 0.856 13 L CB 0.338 42.389 42.059 -0.013 0.000 1.186 13 L HN 0.107 nan 8.230 nan 0.000 0.453 14 R N 5.406 125.893 120.500 -0.021 0.000 2.207 14 R HA 0.607 4.947 4.340 -0.000 0.000 0.334 14 R C -1.105 175.178 176.300 -0.028 0.000 1.013 14 R CA -0.708 55.375 56.100 -0.027 0.000 0.858 14 R CB 0.917 31.203 30.300 -0.023 0.000 1.094 14 R HN 0.434 nan 8.270 nan 0.000 0.457 15 L N 1.765 122.965 121.223 -0.038 0.000 2.303 15 L HA 0.561 4.901 4.340 -0.000 0.000 0.256 15 L C -0.243 176.590 176.870 -0.061 0.000 1.034 15 L CA -0.844 53.972 54.840 -0.041 0.000 0.832 15 L CB 1.943 43.980 42.059 -0.035 0.000 1.403 15 L HN 0.474 nan 8.230 nan 0.000 0.419 16 R N -0.390 120.065 120.500 -0.074 0.000 2.561 16 R HA 0.781 5.121 4.340 -0.000 0.000 0.297 16 R C -1.112 175.087 176.300 -0.168 0.000 0.969 16 R CA -0.491 55.537 56.100 -0.121 0.000 0.879 16 R CB 2.233 32.457 30.300 -0.126 0.000 1.178 16 R HN 0.697 nan 8.270 nan 0.000 0.445 17 T N 1.436 115.854 114.554 -0.226 0.000 2.711 17 T HA 0.474 4.823 4.350 -0.000 0.000 0.302 17 T C -1.708 172.779 174.700 -0.355 0.000 1.373 17 T CA -0.607 61.335 62.100 -0.263 0.000 1.000 17 T CB 0.678 69.562 68.868 0.028 0.000 1.483 17 T HN 0.275 nan 8.240 nan 0.000 0.499 18 F N 2.179 122.204 119.950 0.124 0.000 2.371 18 F HA 0.625 5.152 4.527 0.000 0.000 0.363 18 F C 0.262 176.157 175.800 0.158 0.000 1.122 18 F CA -0.668 57.392 58.000 0.101 0.000 1.129 18 F CB 0.594 39.627 39.000 0.055 0.000 1.173 18 F HN 0.230 nan 8.300 nan 0.000 0.489 19 I N 3.205 123.917 120.570 0.236 0.000 2.418 19 I HA 0.801 4.971 4.170 -0.000 0.000 0.287 19 I C 0.252 176.457 176.117 0.147 0.000 1.008 19 I CA -0.499 60.921 61.300 0.200 0.000 1.104 19 I CB 1.516 39.579 38.000 0.105 0.000 1.264 19 I HN 0.775 nan 8.210 nan 0.000 0.438 20 G N 5.774 114.657 108.800 0.139 0.000 2.354 20 G HA2 0.037 3.997 3.960 -0.000 0.000 0.582 20 G HA3 0.037 3.997 3.960 -0.000 0.000 0.582 20 G C -0.265 174.681 174.900 0.077 0.000 1.316 20 G CA -0.238 44.918 45.100 0.093 0.000 0.995 20 G HN 0.569 nan 8.290 nan 0.000 0.573 21 I N -2.836 117.765 120.570 0.052 0.000 4.624 21 I HA 0.399 4.569 4.170 -0.000 0.000 0.327 21 I C 0.678 176.810 176.117 0.025 0.000 1.295 21 I CA 0.259 61.578 61.300 0.032 0.000 1.267 21 I CB -0.723 37.291 38.000 0.024 0.000 1.249 21 I HN 0.424 nan 8.210 nan 0.000 0.440 22 K N 2.693 123.112 120.400 0.031 0.000 2.436 22 K HA 0.044 4.364 4.320 -0.000 0.000 0.275 22 K C 1.036 177.653 176.600 0.028 0.000 0.999 22 K CA -0.228 56.074 56.287 0.025 0.000 0.980 22 K CB 1.312 33.827 32.500 0.026 0.000 0.919 22 K HN 0.035 nan 8.250 nan 0.000 0.484 23 E N 2.289 122.500 120.200 0.019 0.000 2.086 23 E HA -0.321 4.029 4.350 -0.000 0.000 0.205 23 E C 1.744 178.363 176.600 0.033 0.000 1.027 23 E CA 1.787 58.197 56.400 0.017 0.000 0.830 23 E CB 0.003 29.710 29.700 0.011 0.000 0.751 23 E HN 0.688 nan 8.360 nan 0.000 0.456 24 E N 0.540 120.762 120.200 0.036 0.000 2.058 24 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 24 E C 1.986 178.633 176.600 0.079 0.000 0.997 24 E CA 1.213 57.642 56.400 0.049 0.000 0.801 24 E CB 0.045 29.766 29.700 0.036 0.000 0.746 24 E HN 0.301 nan 8.360 nan 0.000 0.450 25 E N 0.410 120.656 120.200 0.077 0.000 2.085 25 E HA -0.206 4.143 4.350 -0.000 0.000 0.194 25 E C 2.308 179.019 176.600 0.184 0.000 0.994 25 E CA 1.595 58.061 56.400 0.110 0.000 0.801 25 E CB -0.341 29.411 29.700 0.086 0.000 0.743 25 E HN 0.584 nan 8.360 nan 0.000 0.453 26 I N -1.628 119.017 120.570 0.125 0.000 3.059 26 I HA 0.007 4.177 4.170 -0.000 0.000 0.270 26 I C 1.439 177.584 176.117 0.048 0.000 1.238 26 I CA 0.642 61.992 61.300 0.082 0.000 1.478 26 I CB -0.047 37.944 38.000 -0.015 0.000 1.097 26 I HN -0.104 nan 8.210 nan 0.000 0.455 27 N N 1.693 120.460 118.700 0.112 0.000 2.405 27 N HA 0.079 4.819 4.740 -0.000 0.000 0.175 27 N C -0.418 175.248 175.510 0.260 0.000 1.051 27 N CA 0.359 53.473 53.050 0.107 0.000 0.899 27 N CB 0.194 38.716 38.487 0.058 0.000 1.000 27 N HN 0.544 nan 8.380 nan 0.000 0.451 28 N N 0.074 118.952 118.700 0.297 0.000 2.258 28 N HA 0.306 5.045 4.740 -0.000 0.000 0.299 28 N C -0.829 174.727 175.510 0.077 0.000 1.047 28 N CA -0.619 52.563 53.050 0.221 0.000 0.814 28 N CB 2.071 40.615 38.487 0.095 0.000 1.413 28 N HN -0.102 nan 8.380 nan 0.000 0.478 29 R N 1.287 121.643 120.500 -0.241 0.000 2.694 29 R HA 0.182 4.522 4.340 -0.000 0.000 0.268 29 R C -0.309 175.864 176.300 -0.213 0.000 1.061 29 R CA -0.011 55.756 56.100 -0.555 0.000 1.133 29 R CB 0.400 30.317 30.300 -0.638 0.000 1.020 29 R HN 0.508 nan 8.270 nan 0.000 0.475 30 Q N 0.398 120.091 119.800 -0.177 0.000 2.351 30 Q HA 0.242 4.582 4.340 -0.000 0.000 0.273 30 Q C -1.106 174.842 176.000 -0.087 0.000 1.077 30 Q CA -0.828 54.924 55.803 -0.084 0.000 0.843 30 Q CB 2.178 30.890 28.738 -0.042 0.000 1.367 30 Q HN 0.423 nan 8.270 nan 0.000 0.449 31 D N 2.042 122.409 120.400 -0.056 0.000 2.308 31 D HA 0.347 4.987 4.640 -0.000 0.000 0.251 31 D C -0.473 175.785 176.300 -0.071 0.000 1.127 31 D CA 0.109 54.074 54.000 -0.059 0.000 0.876 31 D CB 0.882 41.660 40.800 -0.036 0.000 1.176 31 D HN 0.428 nan 8.370 nan 0.000 0.446 32 I N -1.543 118.982 120.570 -0.075 0.000 2.934 32 I HA 0.631 4.801 4.170 -0.000 0.000 0.306 32 I C -1.150 174.925 176.117 -0.069 0.000 1.110 32 I CA -1.008 60.244 61.300 -0.080 0.000 1.019 32 I CB 2.285 40.230 38.000 -0.092 0.000 1.227 32 I HN -0.069 nan 8.210 nan 0.000 0.434 33 V N 5.235 125.108 119.914 -0.068 0.000 2.483 33 V HA 0.511 4.631 4.120 -0.000 0.000 0.297 33 V C -0.149 175.914 176.094 -0.051 0.000 1.027 33 V CA -0.324 61.944 62.300 -0.054 0.000 0.855 33 V CB 1.652 33.443 31.823 -0.052 0.000 0.995 33 V HN 0.564 nan 8.190 nan 0.000 0.424 34 I N 3.982 124.526 120.570 -0.044 0.000 2.460 34 I HA 0.506 4.676 4.170 -0.000 0.000 0.298 34 I C -0.344 175.757 176.117 -0.026 0.000 0.989 34 I CA -0.435 60.842 61.300 -0.039 0.000 1.173 34 I CB 1.953 39.928 38.000 -0.041 0.000 1.338 34 I HN 0.607 nan 8.210 nan 0.000 0.456 35 N N 3.831 122.520 118.700 -0.019 0.000 2.410 35 N HA 0.495 5.235 4.740 -0.000 0.000 0.287 35 N C -1.466 174.047 175.510 0.004 0.000 1.044 35 N CA -0.381 52.666 53.050 -0.006 0.000 0.881 35 N CB 2.352 40.839 38.487 -0.001 0.000 1.405 35 N HN 0.157 nan 8.380 nan 0.000 0.490 36 V N 1.590 121.511 119.914 0.011 0.000 2.495 36 V HA 0.579 4.699 4.120 -0.000 0.000 0.298 36 V C -0.267 175.862 176.094 0.058 0.000 1.031 36 V CA -0.484 61.830 62.300 0.024 0.000 0.871 36 V CB 1.736 33.568 31.823 0.015 0.000 0.988 36 V HN 0.611 nan 8.190 nan 0.000 0.432 37 T N 6.165 120.776 114.554 0.095 0.000 2.809 37 T HA 0.698 5.048 4.350 -0.000 0.000 0.284 37 T C -0.460 174.387 174.700 0.246 0.000 0.992 37 T CA -0.179 62.028 62.100 0.178 0.000 0.957 37 T CB 1.109 70.121 68.868 0.240 0.000 0.942 37 T HN 0.398 nan 8.240 nan 0.000 0.439 38 I N 2.979 123.726 120.570 0.296 0.000 2.498 38 I HA 0.384 4.553 4.170 -0.000 0.000 0.290 38 I C -0.151 176.282 176.117 0.527 0.000 1.032 38 I CA -0.843 60.672 61.300 0.359 0.000 1.073 38 I CB 1.767 39.904 38.000 0.229 0.000 1.251 38 I HN 0.582 nan 8.210 nan 0.000 0.426 39 H N 5.726 125.012 119.070 0.360 0.000 2.492 39 H HA 0.573 5.129 4.556 0.000 0.000 0.345 39 H C -1.474 174.108 175.328 0.422 0.000 1.136 39 H CA -0.687 55.559 56.048 0.331 0.000 1.202 39 H CB 2.455 32.383 29.762 0.277 0.000 1.524 39 H HN 0.551 nan 8.280 nan 0.000 0.506 40 Y N -0.983 119.470 120.300 0.256 0.000 2.656 40 Y HA 0.376 4.926 4.550 -0.000 0.000 0.334 40 Y C -3.374 172.579 175.900 0.087 0.000 1.179 40 Y CA -3.334 54.889 58.100 0.205 0.000 1.050 40 Y CB 0.134 38.756 38.460 0.271 0.000 1.308 40 Y HN 0.319 nan 8.280 nan 0.000 0.456 41 P HA 0.113 nan 4.420 nan 0.000 0.260 41 P C 0.277 177.400 177.300 -0.296 0.000 1.185 41 P CA 1.254 64.272 63.100 -0.136 0.000 0.763 41 P CB 1.009 32.638 31.700 -0.119 0.000 0.776 42 A N 4.939 127.599 122.820 -0.266 0.000 1.933 42 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 42 A C 1.815 179.298 177.584 -0.168 0.000 1.175 42 A CA 1.870 53.751 52.037 -0.259 0.000 0.628 42 A CB -0.940 17.952 19.000 -0.181 0.000 0.814 42 A HN 0.635 nan 8.150 nan 0.000 0.444 43 D N 0.122 120.442 120.400 -0.134 0.000 2.117 43 D HA -0.211 4.429 4.640 -0.000 0.000 0.197 43 D C 1.606 177.847 176.300 -0.099 0.000 0.987 43 D CA 1.482 55.423 54.000 -0.098 0.000 0.829 43 D CB -0.474 40.274 40.800 -0.087 0.000 0.961 43 D HN 0.477 nan 8.370 nan 0.000 0.460 44 K N 0.867 121.168 120.400 -0.165 0.000 2.211 44 K HA 0.000 4.320 4.320 -0.000 0.000 0.203 44 K C 2.402 178.983 176.600 -0.033 0.000 1.050 44 K CA 0.906 57.057 56.287 -0.227 0.000 0.945 44 K CB -0.130 31.976 32.500 -0.658 0.000 0.732 44 K HN 0.155 nan 8.250 nan 0.000 0.451 45 A N 1.595 124.451 122.820 0.059 0.000 1.892 45 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 45 A C 2.071 179.739 177.584 0.140 0.000 1.188 45 A CA 1.588 53.755 52.037 0.217 0.000 0.631 45 A CB -0.387 18.628 19.000 0.025 0.000 0.822 45 A HN 0.140 nan 8.150 nan 0.000 0.447 46 R N -0.644 119.889 120.500 0.056 0.000 2.316 46 R HA 0.010 4.349 4.340 -0.000 0.000 0.202 46 R C 0.321 176.657 176.300 0.060 0.000 1.029 46 R CA 1.304 57.433 56.100 0.048 0.000 1.018 46 R CB -0.196 30.113 30.300 0.015 0.000 0.888 46 R HN 0.461 nan 8.270 nan 0.000 0.471 47 T N -1.435 113.163 114.554 0.074 0.000 3.269 47 T HA 0.079 4.429 4.350 -0.000 0.000 0.269 47 T C 0.846 175.642 174.700 0.159 0.000 0.993 47 T CA -0.126 62.027 62.100 0.088 0.000 0.909 47 T CB 0.665 69.565 68.868 0.052 0.000 1.115 47 T HN -0.018 nan 8.240 nan 0.000 0.543 48 S N 1.269 117.073 115.700 0.174 0.000 2.555 48 S HA -0.062 4.408 4.470 -0.000 0.000 0.230 48 S C 1.590 176.261 174.600 0.118 0.000 0.978 48 S CA 0.869 59.186 58.200 0.195 0.000 0.934 48 S CB 0.088 63.392 63.200 0.174 0.000 0.766 48 S HN 0.599 nan 8.310 nan 0.000 0.533 49 E N 0.550 120.807 120.200 0.095 0.000 2.228 49 E HA 0.156 4.506 4.350 -0.000 0.000 0.197 49 E C 1.458 178.100 176.600 0.069 0.000 0.909 49 E CA 0.647 57.085 56.400 0.063 0.000 0.911 49 E CB -0.717 29.012 29.700 0.047 0.000 0.887 49 E HN 0.415 nan 8.360 nan 0.000 0.481 50 D N 1.546 121.992 120.400 0.077 0.000 2.120 50 D HA -0.138 4.502 4.640 -0.000 0.000 0.191 50 D C 0.674 177.033 176.300 0.097 0.000 0.994 50 D CA 1.402 55.447 54.000 0.074 0.000 0.838 50 D CB -0.035 40.806 40.800 0.068 0.000 0.976 50 D HN 0.295 nan 8.370 nan 0.000 0.447 51 I N 0.164 120.820 120.570 0.144 0.000 2.293 51 I HA 0.148 4.318 4.170 -0.000 0.000 0.299 51 I C 0.622 176.850 176.117 0.185 0.000 1.153 51 I CA -0.250 61.167 61.300 0.195 0.000 1.302 51 I CB 0.110 38.285 38.000 0.292 0.000 1.460 51 I HN 0.183 nan 8.210 nan 0.000 0.552 52 N N 3.450 122.216 118.700 0.111 0.000 2.334 52 N HA -0.239 4.501 4.740 -0.000 0.000 0.187 52 N C 0.203 175.728 175.510 0.025 0.000 1.016 52 N CA 1.173 54.258 53.050 0.057 0.000 0.879 52 N CB -0.328 38.182 38.487 0.039 0.000 0.965 52 N HN 0.683 nan 8.380 nan 0.000 0.438 53 D N 0.627 121.061 120.400 0.058 0.000 2.434 53 D HA 0.272 4.911 4.640 -0.000 0.000 0.232 53 D C 0.295 176.500 176.300 -0.159 0.000 1.166 53 D CA -0.174 53.833 54.000 0.011 0.000 0.830 53 D CB 0.319 41.178 40.800 0.098 0.000 0.960 53 D HN 0.481 nan 8.370 nan 0.000 0.497 54 A N 0.460 123.127 122.820 -0.254 0.000 2.504 54 A HA 0.085 4.404 4.320 -0.000 0.000 0.242 54 A C 0.246 177.241 177.584 -0.981 0.000 1.100 54 A CA -0.224 51.424 52.037 -0.648 0.000 0.786 54 A CB 0.240 19.130 19.000 -0.183 0.000 1.050 54 A HN 0.445 nan 8.150 nan 0.000 0.512 55 L N 1.378 121.823 121.223 -1.298 0.000 2.278 55 L HA 0.220 4.560 4.340 -0.000 0.000 0.287 55 L C -0.273 176.238 176.870 -0.598 0.000 1.072 55 L CA -0.348 53.784 54.840 -1.180 0.000 0.819 55 L CB 0.301 41.706 42.059 -1.090 0.000 1.176 55 L HN 0.790 nan 8.230 nan 0.000 0.435 56 N N 3.696 122.112 118.700 -0.473 0.000 2.476 56 N HA 0.093 4.833 4.740 -0.000 0.000 0.257 56 N C 0.378 175.711 175.510 -0.296 0.000 0.970 56 N CA -0.523 52.293 53.050 -0.391 0.000 0.938 56 N CB 0.894 39.179 38.487 -0.336 0.000 1.144 56 N HN 0.484 nan 8.380 nan 0.000 0.500 57 Y N 2.509 122.730 120.300 -0.131 0.000 2.403 57 Y HA 0.085 4.635 4.550 -0.000 0.000 0.291 57 Y C 1.868 177.729 175.900 -0.064 0.000 1.143 57 Y CA 0.825 58.873 58.100 -0.086 0.000 1.257 57 Y CB -0.252 38.179 38.460 -0.048 0.000 0.984 57 Y HN 0.407 nan 8.280 nan 0.000 0.550 58 R N 0.190 120.534 120.500 -0.260 0.000 2.092 58 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 58 R C 2.018 178.281 176.300 -0.062 0.000 1.119 58 R CA 1.803 57.842 56.100 -0.102 0.000 0.970 58 R CB -0.308 29.854 30.300 -0.230 0.000 0.864 58 R HN 0.409 nan 8.270 nan 0.000 0.440 59 T N 0.294 114.781 114.554 -0.112 0.000 2.770 59 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 59 T C 1.901 176.573 174.700 -0.047 0.000 1.039 59 T CA 1.273 63.325 62.100 -0.080 0.000 1.142 59 T CB -0.126 68.677 68.868 -0.108 0.000 0.868 59 T HN -0.021 nan 8.240 nan 0.000 0.435 60 V N 1.909 121.795 119.914 -0.047 0.000 2.252 60 V HA -0.245 3.875 4.120 -0.000 0.000 0.249 60 V C 2.779 178.873 176.094 0.000 0.000 1.056 60 V CA 2.280 64.564 62.300 -0.027 0.000 1.022 60 V CB -1.415 30.397 31.823 -0.017 0.000 0.641 60 V HN 0.532 nan 8.190 nan 0.000 0.445 61 T N -0.445 114.125 114.554 0.028 0.000 2.652 61 T HA -0.265 4.085 4.350 -0.000 0.000 0.267 61 T C 1.938 176.653 174.700 0.025 0.000 1.039 61 T CA 1.907 64.028 62.100 0.035 0.000 1.153 61 T CB -0.284 68.622 68.868 0.064 0.000 0.863 61 T HN 0.473 nan 8.240 nan 0.000 0.428 62 K N 0.993 121.403 120.400 0.016 0.000 2.034 62 K HA -0.239 4.081 4.320 -0.000 0.000 0.214 62 K C 2.095 178.708 176.600 0.022 0.000 1.051 62 K CA 1.885 58.180 56.287 0.013 0.000 0.931 62 K CB -0.219 32.280 32.500 -0.003 0.000 0.715 62 K HN 0.197 nan 8.250 nan 0.000 0.446 63 N N 0.915 119.623 118.700 0.014 0.000 2.120 63 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 63 N C 1.952 177.499 175.510 0.061 0.000 1.024 63 N CA 1.415 54.481 53.050 0.027 0.000 0.852 63 N CB -0.331 38.154 38.487 -0.004 0.000 1.003 63 N HN 0.303 nan 8.380 nan 0.000 0.424 64 I N 0.941 121.536 120.570 0.041 0.000 2.142 64 I HA -0.230 3.940 4.170 -0.000 0.000 0.240 64 I C 2.045 178.219 176.117 0.094 0.000 1.078 64 I CA 0.928 62.264 61.300 0.061 0.000 1.343 64 I CB -0.257 37.757 38.000 0.022 0.000 1.046 64 I HN 0.025 nan 8.210 nan 0.000 0.405 65 I N 0.309 120.915 120.570 0.060 0.000 2.099 65 I HA -0.378 3.792 4.170 -0.000 0.000 0.239 65 I C 2.755 178.915 176.117 0.071 0.000 1.066 65 I CA 1.687 63.019 61.300 0.053 0.000 1.324 65 I CB -0.533 37.487 38.000 0.034 0.000 1.037 65 I HN 0.333 nan 8.210 nan 0.000 0.401 66 Q N 0.181 120.024 119.800 0.072 0.000 2.112 66 Q HA -0.320 4.020 4.340 -0.000 0.000 0.206 66 Q C 2.400 178.460 176.000 0.101 0.000 0.987 66 Q CA 2.013 57.860 55.803 0.072 0.000 0.858 66 Q CB -0.266 28.510 28.738 0.063 0.000 0.905 66 Q HN 0.580 nan 8.270 nan 0.000 0.420 67 H N -0.735 118.372 119.070 0.062 0.000 2.357 67 H HA -0.070 4.486 4.556 -0.000 0.000 0.301 67 H C 1.896 177.342 175.328 0.197 0.000 1.082 67 H CA 1.650 57.760 56.048 0.104 0.000 1.342 67 H CB 0.269 30.087 29.762 0.095 0.000 1.389 67 H HN 0.211 nan 8.280 nan 0.000 0.511 68 V N 1.244 121.262 119.914 0.175 0.000 2.407 68 V HA -0.145 3.974 4.120 -0.000 0.000 0.245 68 V C 2.200 178.388 176.094 0.157 0.000 1.041 68 V CA 1.686 64.096 62.300 0.184 0.000 1.040 68 V CB -0.345 31.523 31.823 0.076 0.000 0.671 68 V HN 0.399 nan 8.190 nan 0.000 0.455 69 E N 0.474 120.724 120.200 0.083 0.000 2.347 69 E HA -0.110 4.240 4.350 -0.000 0.000 0.196 69 E C 0.866 177.508 176.600 0.069 0.000 1.008 69 E CA 0.911 57.348 56.400 0.061 0.000 0.852 69 E CB -0.165 29.555 29.700 0.034 0.000 0.783 69 E HN 0.721 nan 8.360 nan 0.000 0.505 70 N N 0.311 119.035 118.700 0.040 0.000 2.321 70 N HA 0.137 4.877 4.740 -0.000 0.000 0.242 70 N C -0.769 174.709 175.510 -0.053 0.000 1.141 70 N CA -0.177 52.879 53.050 0.010 0.000 0.864 70 N CB 0.497 38.980 38.487 -0.005 0.000 1.100 70 N HN -0.021 nan 8.380 nan 0.000 0.510 71 N N -0.151 118.514 118.700 -0.058 0.000 2.732 71 N HA 0.420 5.159 4.740 -0.000 0.000 0.259 71 N C -1.319 174.060 175.510 -0.219 0.000 1.402 71 N CA -0.711 52.173 53.050 -0.277 0.000 0.829 71 N CB 1.836 39.931 38.487 -0.653 0.000 1.495 71 N HN -0.078 nan 8.380 nan 0.000 0.511 72 R N 0.619 120.860 120.500 -0.431 0.000 2.599 72 R HA 0.552 4.892 4.340 -0.000 0.000 0.295 72 R C -1.395 174.615 176.300 -0.483 0.000 0.963 72 R CA -0.566 55.424 56.100 -0.184 0.000 0.883 72 R CB 1.324 31.544 30.300 -0.133 0.000 1.171 72 R HN 0.365 nan 8.270 nan 0.000 0.450 73 F N -0.375 119.620 119.950 0.076 0.000 2.551 73 F HA 0.230 4.757 4.527 -0.000 0.000 0.316 73 F C 1.325 177.154 175.800 0.048 0.000 1.089 73 F CA -0.684 57.346 58.000 0.050 0.000 0.915 73 F CB 2.217 41.245 39.000 0.047 0.000 1.186 73 F HN 0.540 nan 8.300 nan 0.000 0.456 74 S N 0.645 116.462 115.700 0.195 0.000 2.421 74 S HA 0.300 4.770 4.470 -0.000 0.000 0.224 74 S C 0.040 174.709 174.600 0.116 0.000 1.035 74 S CA 0.415 58.687 58.200 0.119 0.000 0.953 74 S CB 0.130 63.373 63.200 0.072 0.000 0.810 74 S HN 0.359 nan 8.310 nan 0.000 0.497 75 L N 0.359 121.661 121.223 0.132 0.000 2.371 75 L HA 0.498 4.838 4.340 -0.000 0.000 0.262 75 L C 0.794 177.709 176.870 0.076 0.000 1.006 75 L CA -0.495 54.397 54.840 0.087 0.000 0.818 75 L CB 1.653 43.752 42.059 0.067 0.000 1.354 75 L HN 0.064 nan 8.230 nan 0.000 0.415 76 L N 0.430 121.672 121.223 0.032 0.000 2.046 76 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 76 L C 1.725 178.586 176.870 -0.014 0.000 1.077 76 L CA 1.387 56.221 54.840 -0.011 0.000 0.747 76 L CB 0.232 42.281 42.059 -0.016 0.000 0.896 76 L HN 0.814 nan 8.230 nan 0.000 0.432 77 E N -0.093 120.115 120.200 0.012 0.000 2.058 77 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 77 E C 2.051 178.670 176.600 0.031 0.000 0.997 77 E CA 1.326 57.736 56.400 0.016 0.000 0.801 77 E CB -0.084 29.631 29.700 0.025 0.000 0.746 77 E HN 0.170 nan 8.360 nan 0.000 0.450 78 K N 0.284 120.727 120.400 0.071 0.000 2.009 78 K HA -0.121 4.199 4.320 -0.000 0.000 0.210 78 K C 1.951 178.626 176.600 0.124 0.000 1.049 78 K CA 0.851 57.211 56.287 0.121 0.000 0.929 78 K CB -0.589 32.025 32.500 0.191 0.000 0.714 78 K HN 0.085 nan 8.250 nan 0.000 0.440 79 L N 0.734 121.988 121.223 0.051 0.000 1.989 79 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 79 L C 1.776 178.554 176.870 -0.155 0.000 1.071 79 L CA 2.136 56.829 54.840 -0.246 0.000 0.749 79 L CB -1.155 40.515 42.059 -0.649 0.000 0.890 79 L HN 0.252 nan 8.230 nan 0.000 0.431 80 T N -0.916 113.574 114.554 -0.107 0.000 2.684 80 T HA -0.282 4.068 4.350 -0.000 0.000 0.267 80 T C 1.755 176.423 174.700 -0.053 0.000 1.036 80 T CA 1.722 63.776 62.100 -0.077 0.000 1.148 80 T CB -0.331 68.506 68.868 -0.051 0.000 0.863 80 T HN 0.431 nan 8.240 nan 0.000 0.436 81 Q N 1.379 121.164 119.800 -0.025 0.000 2.030 81 Q HA -0.153 4.186 4.340 -0.000 0.000 0.204 81 Q C 1.831 177.805 176.000 -0.043 0.000 0.986 81 Q CA 1.964 57.754 55.803 -0.021 0.000 0.843 81 Q CB -0.719 28.024 28.738 0.008 0.000 0.904 81 Q HN 0.411 nan 8.270 nan 0.000 0.420 82 D N -0.994 119.399 120.400 -0.011 0.000 2.149 82 D HA -0.166 4.474 4.640 -0.000 0.000 0.194 82 D C 1.791 177.996 176.300 -0.159 0.000 1.001 82 D CA 1.733 55.699 54.000 -0.056 0.000 0.849 82 D CB -0.142 40.742 40.800 0.140 0.000 0.939 82 D HN 0.204 nan 8.370 nan 0.000 0.449 83 V N 0.432 120.282 119.914 -0.107 0.000 2.358 83 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 83 V C 2.318 178.344 176.094 -0.112 0.000 1.047 83 V CA 0.939 63.175 62.300 -0.106 0.000 1.035 83 V CB -0.513 31.264 31.823 -0.077 0.000 0.658 83 V HN 0.183 nan 8.190 nan 0.000 0.452 84 L N 1.012 122.173 121.223 -0.103 0.000 1.990 84 L HA -0.223 4.116 4.340 -0.000 0.000 0.213 84 L C 2.140 178.904 176.870 -0.176 0.000 1.072 84 L CA 2.189 56.961 54.840 -0.114 0.000 0.755 84 L CB -1.200 40.807 42.059 -0.086 0.000 0.889 84 L HN 0.328 nan 8.230 nan 0.000 0.432 85 D N -0.294 119.995 120.400 -0.186 0.000 2.123 85 D HA -0.210 4.430 4.640 -0.000 0.000 0.196 85 D C 2.343 178.512 176.300 -0.219 0.000 0.992 85 D CA 1.944 55.803 54.000 -0.235 0.000 0.833 85 D CB -0.221 40.467 40.800 -0.188 0.000 0.954 85 D HN 0.474 nan 8.370 nan 0.000 0.455 86 I N 1.030 121.487 120.570 -0.187 0.000 2.264 86 I HA -0.253 3.916 4.170 -0.000 0.000 0.248 86 I C 2.448 178.489 176.117 -0.128 0.000 1.111 86 I CA 0.955 62.161 61.300 -0.157 0.000 1.382 86 I CB -0.288 37.623 38.000 -0.149 0.000 1.060 86 I HN -0.066 nan 8.210 nan 0.000 0.418 87 A N 1.897 124.642 122.820 -0.126 0.000 1.872 87 A HA -0.162 4.158 4.320 -0.000 0.000 0.214 87 A C 2.210 179.729 177.584 -0.108 0.000 1.187 87 A CA 1.270 53.252 52.037 -0.092 0.000 0.614 87 A CB -0.489 18.469 19.000 -0.069 0.000 0.826 87 A HN 0.529 nan 8.150 nan 0.000 0.442 88 R N 0.078 120.454 120.500 -0.206 0.000 2.423 88 R HA 0.199 4.539 4.340 -0.000 0.000 0.248 88 R C 1.061 177.172 176.300 -0.316 0.000 1.019 88 R CA 0.694 56.607 56.100 -0.312 0.000 1.119 88 R CB -0.244 29.626 30.300 -0.717 0.000 1.176 88 R HN 0.650 nan 8.270 nan 0.000 0.526 89 E N 0.772 120.858 120.200 -0.189 0.000 2.107 89 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 89 E C 0.064 176.622 176.600 -0.069 0.000 0.982 89 E CA 0.382 56.696 56.400 -0.144 0.000 0.809 89 E CB 0.119 29.752 29.700 -0.111 0.000 0.756 89 E HN 0.409 nan 8.360 nan 0.000 0.459 90 H N 0.606 119.589 119.070 -0.144 0.000 2.652 90 H HA -0.038 4.518 4.556 0.000 0.000 0.349 90 H C 1.118 176.397 175.328 -0.081 0.000 1.099 90 H CA 0.427 56.374 56.048 -0.169 0.000 1.417 90 H CB 0.698 30.272 29.762 -0.314 0.000 1.457 90 H HN 0.364 nan 8.280 nan 0.000 0.568 91 H N 2.967 121.849 119.070 -0.312 0.000 2.543 91 H HA -0.123 4.433 4.556 -0.000 0.000 0.286 91 H C 0.802 176.377 175.328 0.412 0.000 1.037 91 H CA 0.506 56.569 56.048 0.024 0.000 1.250 91 H CB -0.138 29.595 29.762 -0.048 0.000 1.373 91 H HN 0.533 nan 8.280 nan 0.000 0.580 92 W N 1.662 123.027 121.300 0.109 0.000 2.658 92 W HA 0.165 4.824 4.660 -0.001 0.000 0.263 92 W C 0.655 177.325 176.519 0.253 0.000 1.274 92 W CA -0.700 56.751 57.345 0.178 0.000 1.343 92 W CB -0.445 29.075 29.460 0.101 0.000 1.106 92 W HN -0.129 nan 8.180 nan 0.000 0.615 93 V N 2.438 122.632 119.914 0.468 0.000 2.441 93 V HA -0.121 3.999 4.120 -0.000 0.000 0.279 93 V C 1.356 177.770 176.094 0.533 0.000 0.990 93 V CA 1.076 63.638 62.300 0.437 0.000 1.116 93 V CB -0.158 31.842 31.823 0.295 0.000 0.977 93 V HN 0.057 nan 8.190 nan 0.000 0.470 94 T N 3.844 118.674 114.554 0.461 0.000 2.770 94 T HA 0.025 4.375 4.350 -0.000 0.000 0.258 94 T C 0.109 175.003 174.700 0.324 0.000 1.039 94 T CA 1.321 63.626 62.100 0.341 0.000 1.143 94 T CB 0.024 69.067 68.868 0.292 0.000 0.866 94 T HN 0.647 nan 8.240 nan 0.000 0.428 95 Y N -0.095 120.328 120.300 0.205 0.000 2.562 95 Y HA 0.601 5.151 4.550 -0.000 0.000 0.345 95 Y C -1.714 174.298 175.900 0.185 0.000 1.045 95 Y CA -1.386 56.756 58.100 0.070 0.000 1.028 95 Y CB 1.455 39.722 38.460 -0.322 0.000 1.297 95 Y HN 0.094 nan 8.280 nan 0.000 0.463 96 A N 4.021 126.551 122.820 -0.482 0.000 2.517 96 A HA 0.612 4.932 4.320 -0.000 0.000 0.297 96 A C -1.813 175.438 177.584 -0.556 0.000 1.050 96 A CA -0.650 51.218 52.037 -0.282 0.000 0.694 96 A CB 1.761 20.748 19.000 -0.021 0.000 1.277 96 A HN 0.758 nan 8.150 nan 0.000 0.400 97 E N 1.235 121.282 120.200 -0.256 0.000 2.293 97 E HA 0.692 5.042 4.350 -0.000 0.000 0.270 97 E C -1.942 174.639 176.600 -0.032 0.000 0.879 97 E CA -0.577 55.738 56.400 -0.142 0.000 0.756 97 E CB 2.284 31.999 29.700 0.026 0.000 1.208 97 E HN 0.496 nan 8.360 nan 0.000 0.428 98 V N 3.479 123.375 119.914 -0.029 0.000 2.623 98 V HA 0.341 4.461 4.120 -0.000 0.000 0.304 98 V C -0.879 175.207 176.094 -0.015 0.000 1.054 98 V CA -0.708 61.579 62.300 -0.021 0.000 0.882 98 V CB 1.827 33.625 31.823 -0.040 0.000 1.002 98 V HN 0.743 nan 8.190 nan 0.000 0.424 99 E N 4.765 124.959 120.200 -0.011 0.000 2.222 99 E HA 0.701 5.051 4.350 -0.000 0.000 0.267 99 E C -1.637 174.946 176.600 -0.029 0.000 0.884 99 E CA -0.649 55.743 56.400 -0.014 0.000 0.764 99 E CB 1.950 31.650 29.700 -0.001 0.000 1.169 99 E HN 0.656 nan 8.360 nan 0.000 0.413 100 I N 3.694 124.240 120.570 -0.039 0.000 2.447 100 I HA 0.247 4.417 4.170 -0.000 0.000 0.287 100 I C -1.144 174.940 176.117 -0.055 0.000 1.023 100 I CA -0.794 60.473 61.300 -0.056 0.000 1.083 100 I CB 1.927 39.880 38.000 -0.079 0.000 1.245 100 I HN 0.520 nan 8.210 nan 0.000 0.434 101 D N 5.753 126.118 120.400 -0.059 0.000 2.225 101 D HA 0.237 4.876 4.640 -0.000 0.000 0.248 101 D C -0.260 175.993 176.300 -0.079 0.000 1.096 101 D CA -0.402 53.558 54.000 -0.066 0.000 0.863 101 D CB 1.426 42.184 40.800 -0.071 0.000 1.156 101 D HN 0.291 nan 8.370 nan 0.000 0.450 102 K N 3.242 123.596 120.400 -0.077 0.000 2.347 102 K HA 0.220 4.540 4.320 -0.000 0.000 0.262 102 K C -0.970 175.565 176.600 -0.107 0.000 1.052 102 K CA -0.815 55.426 56.287 -0.076 0.000 0.946 102 K CB 0.401 32.870 32.500 -0.051 0.000 1.220 102 K HN 0.246 nan 8.250 nan 0.000 0.450 103 L N 5.637 126.772 121.223 -0.147 0.000 2.534 103 L HA 0.003 4.343 4.340 -0.000 0.000 0.271 103 L C 0.154 176.873 176.870 -0.252 0.000 1.178 103 L CA 0.864 55.527 54.840 -0.296 0.000 0.907 103 L CB -0.496 41.393 42.059 -0.283 0.000 1.164 103 L HN 0.743 nan 8.230 nan 0.000 0.482 104 H N 1.958 121.015 119.070 -0.021 0.000 2.677 104 H HA -0.200 4.355 4.556 -0.000 0.000 0.321 104 H C 1.141 176.448 175.328 -0.035 0.000 1.171 104 H CA 0.690 56.722 56.048 -0.027 0.000 1.139 104 H CB -1.328 28.418 29.762 -0.026 0.000 1.515 104 H HN 0.732 nan 8.280 nan 0.000 0.423 105 A N -0.041 122.787 122.820 0.012 0.000 2.030 105 A HA 0.197 4.517 4.320 -0.000 0.000 0.215 105 A C 0.971 178.551 177.584 -0.008 0.000 1.164 105 A CA 0.533 52.570 52.037 0.001 0.000 0.697 105 A CB 0.715 19.705 19.000 -0.016 0.000 0.827 105 A HN 0.148 nan 8.150 nan 0.000 0.457 106 L N 0.427 121.644 121.223 -0.009 0.000 2.334 106 L HA 0.417 4.757 4.340 -0.000 0.000 0.276 106 L C 0.284 177.109 176.870 -0.074 0.000 1.014 106 L CA -0.611 54.206 54.840 -0.038 0.000 0.815 106 L CB 1.512 43.561 42.059 -0.017 0.000 1.268 106 L HN 0.483 nan 8.230 nan 0.000 0.428 107 R N 1.891 122.265 120.500 -0.210 0.000 2.441 107 R HA 0.409 4.748 4.340 -0.000 0.000 0.284 107 R C -0.795 175.238 176.300 -0.445 0.000 1.070 107 R CA -0.401 55.443 56.100 -0.428 0.000 1.047 107 R CB 0.264 30.121 30.300 -0.739 0.000 1.016 107 R HN 0.512 nan 8.270 nan 0.000 0.477 108 Y N -2.043 118.278 120.300 0.035 0.000 4.929 108 Y HA -0.245 4.304 4.550 -0.000 0.000 0.252 108 Y C -0.281 175.643 175.900 0.040 0.000 0.950 108 Y CA 0.316 58.434 58.100 0.030 0.000 1.935 108 Y CB -2.218 36.254 38.460 0.019 0.000 1.440 108 Y HN 0.941 nan 8.280 nan 0.000 0.567 109 A N -0.424 122.485 122.820 0.147 0.000 2.422 109 A HA 0.719 5.039 4.320 -0.000 0.000 0.302 109 A C 0.619 178.273 177.584 0.116 0.000 1.041 109 A CA -0.251 51.852 52.037 0.109 0.000 0.708 109 A CB 0.939 19.981 19.000 0.069 0.000 1.257 109 A HN -0.051 nan 8.150 nan 0.000 0.414 110 D N 0.923 121.376 120.400 0.089 0.000 2.104 110 D HA -0.018 4.622 4.640 -0.000 0.000 0.194 110 D C 1.180 177.428 176.300 -0.086 0.000 0.994 110 D CA 2.604 56.636 54.000 0.054 0.000 0.830 110 D CB 0.079 40.895 40.800 0.027 0.000 0.959 110 D HN 0.852 nan 8.370 nan 0.000 0.452 111 S N -2.261 113.404 115.700 -0.058 0.000 2.655 111 S HA 0.460 4.930 4.470 -0.000 0.000 0.266 111 S C -1.662 172.912 174.600 -0.044 0.000 1.149 111 S CA -0.974 57.170 58.200 -0.092 0.000 0.818 111 S CB 1.560 64.678 63.200 -0.137 0.000 1.130 111 S HN 0.011 nan 8.310 nan 0.000 0.476 112 V N 1.948 121.835 119.914 -0.046 0.000 2.638 112 V HA 0.875 4.995 4.120 -0.000 0.000 0.306 112 V C -0.608 175.467 176.094 -0.033 0.000 1.052 112 V CA 0.464 62.748 62.300 -0.027 0.000 0.885 112 V CB 1.635 33.448 31.823 -0.018 0.000 0.999 112 V HN 1.652 nan 8.190 nan 0.000 0.424 113 S N 6.303 121.988 115.700 -0.024 0.000 2.568 113 S HA 0.850 5.320 4.470 -0.000 0.000 0.293 113 S C -0.812 173.777 174.600 -0.017 0.000 1.089 113 S CA -0.818 57.366 58.200 -0.026 0.000 0.945 113 S CB 1.900 65.085 63.200 -0.025 0.000 1.077 113 S HN 1.053 nan 8.310 nan 0.000 0.485 114 M N 2.481 122.069 119.600 -0.021 0.000 2.243 114 M HA 0.573 5.053 4.480 -0.000 0.000 0.324 114 M C -1.304 174.988 176.300 -0.013 0.000 1.031 114 M CA 0.212 55.504 55.300 -0.014 0.000 0.949 114 M CB 1.762 34.350 32.600 -0.019 0.000 1.615 114 M HN 0.793 nan 8.290 nan 0.000 0.430 115 T N 6.229 120.782 114.554 -0.002 0.000 2.807 115 T HA 0.754 5.104 4.350 -0.000 0.000 0.279 115 T C -0.875 173.829 174.700 0.006 0.000 0.993 115 T CA -0.612 61.490 62.100 0.003 0.000 0.970 115 T CB 0.887 69.765 68.868 0.016 0.000 0.950 115 T HN 0.646 nan 8.240 nan 0.000 0.441 116 L N 2.585 123.808 121.223 -0.001 0.000 2.422 116 L HA 0.739 5.079 4.340 -0.000 0.000 0.264 116 L C -0.057 176.804 176.870 -0.015 0.000 0.984 116 L CA -0.854 53.987 54.840 0.002 0.000 0.819 116 L CB 2.373 44.432 42.059 -0.001 0.000 1.330 116 L HN 0.808 nan 8.230 nan 0.000 0.410 117 S N 0.006 115.699 115.700 -0.011 0.000 2.667 117 S HA 0.757 5.226 4.470 -0.000 0.000 0.292 117 S C -1.645 172.964 174.600 0.014 0.000 1.126 117 S CA -0.797 57.350 58.200 -0.089 0.000 0.881 117 S CB 2.511 65.633 63.200 -0.131 0.000 1.132 117 S HN 0.648 nan 8.310 nan 0.000 0.492 118 W N 0.591 121.704 121.300 -0.313 0.000 3.127 118 W HA 0.624 5.283 4.660 -0.001 0.000 0.330 118 W C -1.336 175.101 176.519 -0.136 0.000 1.187 118 W CA -0.278 56.966 57.345 -0.168 0.000 1.198 118 W CB 1.522 30.903 29.460 -0.132 0.000 1.408 118 W HN 0.726 nan 8.180 nan 0.000 0.529 119 Q N 3.279 122.607 119.800 -0.786 0.000 2.445 119 Q HA 0.645 4.985 4.340 -0.000 0.000 0.281 119 Q C -0.317 174.943 176.000 -1.234 0.000 1.101 119 Q CA -0.818 54.572 55.803 -0.687 0.000 0.833 119 Q CB 2.455 31.016 28.738 -0.294 0.000 1.416 119 Q HN 0.788 nan 8.270 nan 0.000 0.451 120 R N 0.000 120.119 120.500 -0.636 0.000 2.786 120 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 120 R CA 0.000 55.834 56.100 -0.443 0.000 0.921 120 R CB 0.000 30.098 30.300 -0.336 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535