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 2blr_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATFEIVNRcS YTVWAAASKG DAALDAGGRQ LNSGESWTIN VEPGTNGGKI DATA SEQUENCE WARTDcYFDD SGSGIcKTGD cGGLLRcKRF GRPPTTLAEF SLNQYGKDYI DATA SEQUENCE DISNIKGFNV PMNFSPTTRG cRGVRcAADI VGQcPAKLKA PGGGcNDAcT DATA SEQUENCE VFQTSEYccT TGKcGPTEYS RFFKRLcPDA FSYVLDKPTT VTcPGSSNYR DATA SEQUENCE VTFcPT 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.651 177.584 0.111 0.000 1.274 1 A CA 0.000 52.086 52.037 0.082 0.000 0.836 1 A CB 0.000 19.100 19.000 0.167 0.000 0.831 2 T N -0.855 113.698 114.554 -0.002 0.000 2.829 2 T HA 0.768 5.118 4.350 -0.001 0.000 0.282 2 T C -0.853 173.823 174.700 -0.039 0.000 0.990 2 T CA -0.316 61.789 62.100 0.010 0.000 1.028 2 T CB 0.472 69.306 68.868 -0.056 0.000 0.951 2 T HN 0.579 nan 8.240 nan 0.000 0.460 3 F N 1.170 121.041 119.950 -0.133 0.000 2.445 3 F HA 0.404 4.931 4.527 -0.001 0.000 0.348 3 F C 0.438 176.130 175.800 -0.181 0.000 1.125 3 F CA -1.111 56.809 58.000 -0.134 0.000 0.983 3 F CB 1.864 40.727 39.000 -0.229 0.000 1.198 3 F HN 0.725 nan 8.300 nan 0.000 0.436 4 E N 4.737 124.935 120.200 -0.003 0.000 2.194 4 E HA 0.428 4.777 4.350 -0.001 0.000 0.284 4 E C -0.880 175.699 176.600 -0.034 0.000 1.035 4 E CA -0.253 56.125 56.400 -0.036 0.000 0.836 4 E CB 0.718 30.397 29.700 -0.035 0.000 1.070 4 E HN 0.550 nan 8.360 nan 0.000 0.401 5 I N 5.060 125.607 120.570 -0.038 0.000 2.339 5 I HA 0.252 4.421 4.170 -0.001 0.000 0.290 5 I C -0.747 175.382 176.117 0.020 0.000 0.994 5 I CA -0.916 60.356 61.300 -0.047 0.000 1.191 5 I CB 1.589 39.608 38.000 0.033 0.000 1.343 5 I HN 0.245 nan 8.210 nan 0.000 0.458 6 V N 5.204 125.076 119.914 -0.069 0.000 2.487 6 V HA 0.308 4.428 4.120 -0.001 0.000 0.298 6 V C -0.206 175.913 176.094 0.041 0.000 1.028 6 V CA -0.743 61.555 62.300 -0.003 0.000 0.860 6 V CB 1.895 33.702 31.823 -0.026 0.000 0.991 6 V HN 0.662 nan 8.190 nan 0.000 0.427 7 N N 3.655 122.423 118.700 0.114 0.000 2.500 7 N HA 0.243 4.983 4.740 -0.001 0.000 0.236 7 N C 0.619 176.147 175.510 0.030 0.000 1.022 7 N CA -0.205 52.937 53.050 0.153 0.000 0.935 7 N CB 0.630 39.170 38.487 0.089 0.000 1.147 7 N HN 0.618 nan 8.380 nan 0.000 0.512 8 R N 2.297 122.813 120.500 0.028 0.000 2.317 8 R HA 0.241 4.580 4.340 -0.001 0.000 0.208 8 R C -0.165 176.092 176.300 -0.072 0.000 0.914 8 R CA -0.228 55.863 56.100 -0.015 0.000 1.060 8 R CB -0.190 30.113 30.300 0.006 0.000 1.015 8 R HN 0.517 nan 8.270 nan 0.000 0.498 9 c N 0.570 119.071 118.600 -0.164 0.000 2.700 9 c HA 0.026 4.596 4.570 -0.001 0.000 0.397 9 c C 2.157 176.039 174.090 -0.346 0.000 1.301 9 c CA -0.217 55.869 56.329 -0.406 0.000 2.219 9 c CB 1.364 43.244 42.510 -1.051 0.000 2.699 9 c HN 0.554 nan 8.230 nan 0.000 0.669 10 S N -0.054 115.474 115.700 -0.287 0.000 2.561 10 S HA -0.006 4.464 4.470 -0.001 0.000 0.225 10 S C 0.024 174.608 174.600 -0.027 0.000 0.977 10 S CA 0.339 58.486 58.200 -0.088 0.000 0.926 10 S CB -0.466 62.755 63.200 0.036 0.000 0.769 10 S HN 0.819 nan 8.310 nan 0.000 0.533 11 Y N -0.363 119.938 120.300 0.001 0.000 2.509 11 Y HA 0.755 5.304 4.550 -0.001 0.000 0.341 11 Y C 0.068 175.927 175.900 -0.069 0.000 1.038 11 Y CA -1.538 56.552 58.100 -0.016 0.000 1.089 11 Y CB 0.054 38.520 38.460 0.011 0.000 1.241 11 Y HN -0.228 nan 8.280 nan 0.000 0.468 12 T N 2.934 117.513 114.554 0.041 0.000 2.930 12 T HA 0.422 4.772 4.350 -0.001 0.000 0.306 12 T C -0.034 174.580 174.700 -0.143 0.000 1.045 12 T CA -0.254 61.720 62.100 -0.210 0.000 1.134 12 T CB 0.462 69.078 68.868 -0.419 0.000 0.961 12 T HN 0.801 nan 8.240 nan 0.000 0.545 13 V N 0.019 119.744 119.914 -0.315 0.000 3.001 13 V HA 0.683 4.803 4.120 -0.001 0.000 0.314 13 V C -1.305 174.565 176.094 -0.372 0.000 1.099 13 V CA -1.330 60.869 62.300 -0.169 0.000 0.989 13 V CB 2.212 33.897 31.823 -0.231 0.000 1.040 13 V HN 0.904 nan 8.190 nan 0.000 0.434 14 W N 2.155 123.396 121.300 -0.098 0.000 2.299 14 W HA 0.732 5.392 4.660 -0.001 0.000 0.319 14 W C 0.378 176.807 176.519 -0.150 0.000 1.008 14 W CA -0.353 56.936 57.345 -0.093 0.000 1.384 14 W CB 1.764 31.232 29.460 0.013 0.000 1.220 14 W HN 1.035 nan 8.180 nan 0.000 0.402 15 A N 2.883 125.715 122.820 0.019 0.000 2.425 15 A HA 0.672 4.992 4.320 -0.001 0.000 0.242 15 A C -0.107 177.441 177.584 -0.060 0.000 1.077 15 A CA 0.105 52.192 52.037 0.082 0.000 0.781 15 A CB 0.518 19.764 19.000 0.410 0.000 1.020 15 A HN 0.680 nan 8.150 nan 0.000 0.494 16 A N 0.004 122.616 122.820 -0.345 0.000 2.515 16 A HA 0.839 5.159 4.320 -0.001 0.000 0.298 16 A C -0.446 176.759 177.584 -0.632 0.000 1.059 16 A CA 0.060 51.675 52.037 -0.704 0.000 0.698 16 A CB 1.498 19.487 19.000 -1.684 0.000 1.289 16 A HN 2.506 nan 8.150 nan 0.000 0.404 17 A N 0.659 123.277 122.820 -0.336 0.000 2.429 17 A HA 0.846 5.165 4.320 -0.001 0.000 0.289 17 A C -0.564 177.067 177.584 0.079 0.000 1.043 17 A CA 0.184 52.182 52.037 -0.066 0.000 0.722 17 A CB 1.236 20.186 19.000 -0.083 0.000 1.243 17 A HN 2.058 nan 8.150 nan 0.000 0.415 18 S N 0.938 116.808 115.700 0.285 0.000 2.570 18 S HA 0.590 5.060 4.470 -0.001 0.000 0.270 18 S C -0.206 174.514 174.600 0.201 0.000 1.149 18 S CA -0.066 58.272 58.200 0.230 0.000 0.837 18 S CB 1.308 64.694 63.200 0.308 0.000 1.124 18 S HN 0.982 nan 8.310 nan 0.000 0.465 19 K N 1.302 121.700 120.400 -0.004 0.000 2.455 19 K HA 0.545 4.865 4.320 -0.001 0.000 0.206 19 K C 1.085 177.490 176.600 -0.324 0.000 1.027 19 K CA 0.224 56.499 56.287 -0.020 0.000 1.113 19 K CB 0.397 32.895 32.500 -0.005 0.000 0.850 19 K HN 1.124 nan 8.250 nan 0.000 0.503 20 G N 2.474 110.723 108.800 -0.919 0.000 2.399 20 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.216 20 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.216 20 G C 0.485 175.051 174.900 -0.556 0.000 1.096 20 G CA 0.337 44.620 45.100 -1.362 0.000 0.650 20 G HN 0.554 nan 8.290 nan 0.000 0.512 21 D N 0.707 120.921 120.400 -0.310 0.000 2.469 21 D HA 0.664 5.304 4.640 -0.001 0.000 0.215 21 D C 0.606 176.837 176.300 -0.115 0.000 1.154 21 D CA 1.083 54.982 54.000 -0.169 0.000 0.832 21 D CB 0.341 41.075 40.800 -0.110 0.000 1.008 21 D HN 1.581 nan 8.370 nan 0.000 0.506 22 A N -0.181 122.567 122.820 -0.120 0.000 2.599 22 A HA 0.678 4.997 4.320 -0.001 0.000 0.294 22 A C -0.922 176.636 177.584 -0.043 0.000 1.055 22 A CA -0.498 51.501 52.037 -0.062 0.000 0.683 22 A CB 0.761 19.738 19.000 -0.039 0.000 1.278 22 A HN 0.373 nan 8.150 nan 0.000 0.412 23 A N 0.637 123.450 122.820 -0.012 0.000 2.466 23 A HA 0.577 4.896 4.320 -0.001 0.000 0.238 23 A C -0.121 177.472 177.584 0.016 0.000 1.074 23 A CA 0.118 52.163 52.037 0.014 0.000 0.774 23 A CB -0.241 18.771 19.000 0.020 0.000 1.015 23 A HN 0.985 nan 8.150 nan 0.000 0.498 24 L N 2.405 123.642 121.223 0.024 0.000 2.282 24 L HA 0.295 4.635 4.340 -0.001 0.000 0.288 24 L C 0.886 177.748 176.870 -0.014 0.000 1.033 24 L CA -0.377 54.466 54.840 0.004 0.000 0.807 24 L CB 0.749 42.807 42.059 -0.002 0.000 1.209 24 L HN 1.081 nan 8.230 nan 0.000 0.423 25 D N 2.517 122.909 120.400 -0.014 0.000 3.321 25 D HA -0.338 4.302 4.640 -0.001 0.000 0.178 25 D C 1.066 177.406 176.300 0.068 0.000 1.208 25 D CA 1.662 55.664 54.000 0.004 0.000 1.074 25 D CB 0.038 40.788 40.800 -0.084 0.000 0.560 25 D HN 0.690 nan 8.370 nan 0.000 0.618 26 A N 0.104 123.021 122.820 0.161 0.000 2.168 26 A HA 0.352 4.671 4.320 -0.001 0.000 0.215 26 A C 1.966 179.638 177.584 0.147 0.000 1.152 26 A CA 2.462 54.603 52.037 0.173 0.000 0.716 26 A CB -0.516 18.634 19.000 0.251 0.000 0.794 26 A HN 1.654 nan 8.150 nan 0.000 0.465 27 G N -2.513 106.392 108.800 0.176 0.000 2.320 27 G HA2 0.133 4.092 3.960 -0.001 0.000 0.242 27 G HA3 0.133 4.092 3.960 -0.001 0.000 0.242 27 G C 0.870 175.832 174.900 0.102 0.000 1.033 27 G CA 0.401 45.562 45.100 0.101 0.000 0.620 27 G HN 2.082 nan 8.290 nan 0.000 0.517 28 G N -1.358 107.527 108.800 0.143 0.000 2.579 28 G HA2 0.741 4.701 3.960 -0.001 0.000 0.292 28 G HA3 0.741 4.701 3.960 -0.001 0.000 0.292 28 G C -1.351 173.323 174.900 -0.376 0.000 1.484 28 G CA 0.323 45.406 45.100 -0.029 0.000 0.813 28 G HN 0.748 nan 8.290 nan 0.000 0.515 29 R N -0.260 119.902 120.500 -0.563 0.000 2.687 29 R HA 0.284 4.623 4.340 -0.001 0.000 0.265 29 R C -1.153 174.864 176.300 -0.472 0.000 1.048 29 R CA -0.736 54.905 56.100 -0.765 0.000 0.884 29 R CB 1.886 31.151 30.300 -1.726 0.000 1.258 29 R HN 0.697 nan 8.270 nan 0.000 0.469 30 Q N 2.515 122.069 119.800 -0.410 0.000 2.332 30 Q HA 0.249 4.589 4.340 -0.001 0.000 0.263 30 Q C -1.244 174.447 176.000 -0.516 0.000 0.979 30 Q CA 0.078 55.499 55.803 -0.636 0.000 0.885 30 Q CB 0.655 29.071 28.738 -0.536 0.000 1.218 30 Q HN 0.281 nan 8.270 nan 0.000 0.405 31 L N 4.850 125.766 121.223 -0.511 0.000 2.388 31 L HA 0.351 4.691 4.340 -0.001 0.000 0.267 31 L C -0.566 176.115 176.870 -0.315 0.000 0.995 31 L CA -0.501 54.167 54.840 -0.287 0.000 0.864 31 L CB 1.343 43.350 42.059 -0.087 0.000 1.216 31 L HN 0.629 nan 8.230 nan 0.000 0.430 32 N N 0.568 119.109 118.700 -0.266 0.000 2.340 32 N HA 0.014 4.754 4.740 -0.001 0.000 0.236 32 N C 0.355 175.780 175.510 -0.141 0.000 1.296 32 N CA -0.114 52.809 53.050 -0.211 0.000 0.896 32 N CB 0.624 39.018 38.487 -0.155 0.000 1.127 32 N HN 0.486 nan 8.380 nan 0.000 0.442 33 S N -0.386 115.242 115.700 -0.119 0.000 2.546 33 S HA 0.264 4.733 4.470 -0.001 0.000 0.290 33 S C 1.270 175.831 174.600 -0.064 0.000 1.262 33 S CA 0.750 58.892 58.200 -0.097 0.000 1.083 33 S CB -0.879 62.272 63.200 -0.081 0.000 0.859 33 S HN 0.749 nan 8.310 nan 0.000 0.495 34 G N 3.736 112.507 108.800 -0.049 0.000 2.217 34 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.246 34 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.246 34 G C -0.098 174.792 174.900 -0.017 0.000 0.990 34 G CA 0.181 45.264 45.100 -0.027 0.000 0.627 34 G HN 0.699 nan 8.290 nan 0.000 0.522 35 E N 0.728 120.913 120.200 -0.024 0.000 2.390 35 E HA 0.525 4.875 4.350 -0.001 0.000 0.261 35 E C -0.266 176.353 176.600 0.032 0.000 1.076 35 E CA 0.366 56.760 56.400 -0.010 0.000 0.905 35 E CB 0.926 30.600 29.700 -0.043 0.000 0.984 35 E HN 0.215 nan 8.360 nan 0.000 0.427 36 S N 1.411 117.144 115.700 0.055 0.000 2.500 36 S HA 0.397 4.867 4.470 -0.001 0.000 0.301 36 S C -1.606 173.106 174.600 0.187 0.000 1.092 36 S CA -0.785 57.473 58.200 0.096 0.000 1.030 36 S CB 0.958 64.190 63.200 0.054 0.000 1.031 36 S HN 0.481 nan 8.310 nan 0.000 0.483 37 W N 3.015 124.304 121.300 -0.018 0.000 2.647 37 W HA 0.527 5.186 4.660 -0.001 0.000 0.328 37 W C -1.189 175.329 176.519 -0.002 0.000 1.018 37 W CA -0.593 56.743 57.345 -0.015 0.000 1.245 37 W CB 0.940 30.388 29.460 -0.019 0.000 1.356 37 W HN 0.468 nan 8.180 nan 0.000 0.443 38 T N 7.724 122.218 114.554 -0.101 0.000 2.749 38 T HA 0.525 4.875 4.350 -0.001 0.000 0.287 38 T C 0.092 174.521 174.700 -0.452 0.000 0.970 38 T CA -0.348 61.610 62.100 -0.236 0.000 0.980 38 T CB 0.321 69.139 68.868 -0.083 0.000 0.924 38 T HN 0.410 nan 8.240 nan 0.000 0.456 39 I N 0.936 121.197 120.570 -0.515 0.000 2.750 39 I HA 0.702 4.871 4.170 -0.001 0.000 0.308 39 I C -0.682 175.329 176.117 -0.176 0.000 1.016 39 I CA -1.159 59.857 61.300 -0.474 0.000 1.098 39 I CB 1.782 39.340 38.000 -0.738 0.000 1.279 39 I HN 0.313 nan 8.210 nan 0.000 0.454 40 N N 2.916 121.546 118.700 -0.117 0.000 2.392 40 N HA 0.573 5.313 4.740 -0.001 0.000 0.283 40 N C -1.325 174.176 175.510 -0.014 0.000 1.003 40 N CA -0.541 52.495 53.050 -0.023 0.000 0.892 40 N CB 2.316 40.795 38.487 -0.014 0.000 1.193 40 N HN 0.415 nan 8.380 nan 0.000 0.487 41 V N 1.389 121.334 119.914 0.052 0.000 2.417 41 V HA 0.234 4.354 4.120 -0.001 0.000 0.291 41 V C 0.309 176.463 176.094 0.099 0.000 1.024 41 V CA -0.852 61.479 62.300 0.052 0.000 0.861 41 V CB 1.467 33.297 31.823 0.012 0.000 0.985 41 V HN 0.664 nan 8.190 nan 0.000 0.436 42 E N 5.954 126.200 120.200 0.076 0.000 2.452 42 E HA 0.095 4.444 4.350 -0.001 0.000 0.261 42 E C -2.298 174.360 176.600 0.097 0.000 0.987 42 E CA -1.259 55.184 56.400 0.071 0.000 0.926 42 E CB 0.818 30.549 29.700 0.052 0.000 0.934 42 E HN 0.418 nan 8.360 nan 0.000 0.452 43 P HA 0.013 nan 4.420 nan 0.000 0.267 43 P C 0.256 177.602 177.300 0.077 0.000 1.200 43 P CA 1.020 64.171 63.100 0.085 0.000 0.772 43 P CB 0.553 32.286 31.700 0.054 0.000 0.855 44 G N 0.860 109.711 108.800 0.086 0.000 2.179 44 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.260 44 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.260 44 G C 0.329 175.279 174.900 0.084 0.000 0.977 44 G CA 0.183 45.322 45.100 0.064 0.000 0.641 44 G HN 0.620 nan 8.290 nan 0.000 0.533 45 T N 1.362 115.994 114.554 0.130 0.000 2.829 45 T HA 0.356 4.706 4.350 -0.001 0.000 0.293 45 T C 0.260 175.042 174.700 0.136 0.000 0.970 45 T CA 0.412 62.593 62.100 0.135 0.000 1.168 45 T CB 0.776 69.763 68.868 0.199 0.000 0.911 45 T HN 0.376 nan 8.240 nan 0.000 0.535 46 N N 1.685 120.429 118.700 0.073 0.000 2.372 46 N HA 0.457 5.197 4.740 -0.001 0.000 0.291 46 N C 0.656 176.170 175.510 0.007 0.000 1.024 46 N CA 0.300 53.380 53.050 0.050 0.000 0.873 46 N CB 1.215 39.722 38.487 0.032 0.000 1.206 46 N HN 0.851 nan 8.380 nan 0.000 0.486 47 G N 1.731 110.509 108.800 -0.037 0.000 2.246 47 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.273 47 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.273 47 G C 0.422 175.248 174.900 -0.124 0.000 1.055 47 G CA 0.112 45.167 45.100 -0.076 0.000 0.851 47 G HN 0.821 nan 8.290 nan 0.000 0.500 48 G N -0.681 107.874 108.800 -0.408 0.000 2.476 48 G HA2 0.623 4.582 3.960 -0.001 0.000 0.269 48 G HA3 0.623 4.582 3.960 -0.001 0.000 0.269 48 G C -0.105 174.181 174.900 -1.023 0.000 1.195 48 G CA -0.424 44.256 45.100 -0.701 0.000 0.843 48 G HN 0.487 nan 8.290 nan 0.000 0.545 49 K N 0.426 120.577 120.400 -0.415 0.000 2.502 49 K HA 0.502 4.821 4.320 -0.001 0.000 0.257 49 K C -1.261 175.519 176.600 0.299 0.000 0.938 49 K CA -0.662 55.550 56.287 -0.125 0.000 0.819 49 K CB 2.856 35.293 32.500 -0.104 0.000 1.333 49 K HN 0.344 nan 8.250 nan 0.000 0.434 50 I N 1.922 122.689 120.570 0.329 0.000 2.509 50 I HA 0.564 4.733 4.170 -0.001 0.000 0.293 50 I C -1.215 175.185 176.117 0.471 0.000 1.020 50 I CA -0.623 60.858 61.300 0.301 0.000 1.088 50 I CB 1.301 39.341 38.000 0.067 0.000 1.267 50 I HN 0.736 nan 8.210 nan 0.000 0.430 51 W N 4.782 126.191 121.300 0.183 0.000 3.074 51 W HA 0.876 5.536 4.660 -0.001 0.000 0.332 51 W C -1.610 175.010 176.519 0.168 0.000 1.253 51 W CA -1.094 56.363 57.345 0.187 0.000 1.180 51 W CB 0.823 30.326 29.460 0.071 0.000 1.445 51 W HN 0.538 nan 8.180 nan 0.000 0.573 52 A N 2.100 124.951 122.820 0.051 0.000 2.303 52 A HA 0.898 5.218 4.320 -0.001 0.000 0.317 52 A C -0.594 176.996 177.584 0.010 0.000 1.149 52 A CA -1.038 50.779 52.037 -0.367 0.000 0.822 52 A CB 0.788 19.223 19.000 -0.942 0.000 1.131 52 A HN 0.702 nan 8.150 nan 0.000 0.493 53 R N 0.307 120.826 120.500 0.030 0.000 2.637 53 R HA 0.626 4.965 4.340 -0.001 0.000 0.291 53 R C -0.589 175.838 176.300 0.211 0.000 0.963 53 R CA -0.431 55.767 56.100 0.163 0.000 0.901 53 R CB 2.133 32.551 30.300 0.196 0.000 1.160 53 R HN 0.849 nan 8.270 nan 0.000 0.457 54 T N -1.803 112.831 114.554 0.135 0.000 2.932 54 T HA 0.267 4.617 4.350 -0.001 0.000 0.289 54 T C -0.435 174.272 174.700 0.012 0.000 1.039 54 T CA -0.912 61.274 62.100 0.143 0.000 1.024 54 T CB 1.277 70.161 68.868 0.028 0.000 1.090 54 T HN 0.624 nan 8.240 nan 0.000 0.496 55 D N -0.095 120.323 120.400 0.029 0.000 2.737 55 D HA -0.134 4.506 4.640 -0.001 0.000 0.238 55 D C -0.284 175.737 176.300 -0.465 0.000 1.157 55 D CA 0.293 54.202 54.000 -0.152 0.000 0.694 55 D CB -1.903 38.867 40.800 -0.050 0.000 1.021 55 D HN 0.726 nan 8.370 nan 0.000 0.420 56 c N 0.618 118.582 118.600 -1.059 0.000 2.364 56 c HA 0.643 5.213 4.570 -0.001 0.000 0.356 56 c C 0.297 173.379 174.090 -1.680 0.000 1.201 56 c CA -0.649 54.815 56.329 -1.442 0.000 2.227 56 c CB 0.603 41.864 42.510 -2.082 0.000 2.387 56 c HN 0.293 nan 8.230 nan 0.000 0.546 57 Y N 0.532 120.228 120.300 -1.008 0.000 2.373 57 Y HA 0.637 5.186 4.550 -0.001 0.000 0.336 57 Y C -0.422 174.943 175.900 -0.892 0.000 0.979 57 Y CA -0.484 57.214 58.100 -0.671 0.000 1.080 57 Y CB 1.004 39.238 38.460 -0.376 0.000 1.190 57 Y HN 0.521 nan 8.280 nan 0.000 0.446 58 F N 2.145 122.054 119.950 -0.067 0.000 2.540 58 F HA 0.341 4.868 4.527 -0.001 0.000 0.317 58 F C 0.033 175.839 175.800 0.011 0.000 1.104 58 F CA -1.395 56.578 58.000 -0.045 0.000 0.913 58 F CB 1.426 40.379 39.000 -0.078 0.000 1.170 58 F HN 0.507 nan 8.300 nan 0.000 0.450 59 D N 0.099 120.615 120.400 0.193 0.000 2.414 59 D HA 0.056 4.696 4.640 -0.001 0.000 0.259 59 D C 0.557 176.921 176.300 0.107 0.000 1.269 59 D CA -0.233 53.837 54.000 0.117 0.000 1.028 59 D CB 0.515 41.359 40.800 0.074 0.000 1.093 59 D HN 0.397 nan 8.370 nan 0.000 0.545 60 D N -1.243 119.197 120.400 0.067 0.000 2.263 60 D HA -0.130 4.510 4.640 -0.001 0.000 0.208 60 D C 1.601 177.920 176.300 0.031 0.000 0.971 60 D CA 1.467 55.495 54.000 0.046 0.000 0.867 60 D CB -0.324 40.495 40.800 0.032 0.000 0.929 60 D HN 0.464 nan 8.370 nan 0.000 0.492 61 S N -0.990 114.731 115.700 0.034 0.000 2.575 61 S HA 0.278 4.748 4.470 -0.001 0.000 0.215 61 S C 1.595 176.200 174.600 0.008 0.000 0.966 61 S CA 0.508 58.719 58.200 0.018 0.000 0.911 61 S CB 0.306 63.519 63.200 0.021 0.000 0.780 61 S HN 0.264 nan 8.310 nan 0.000 0.514 62 G N 0.240 109.054 108.800 0.024 0.000 2.142 62 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.225 62 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.225 62 G C -0.077 174.846 174.900 0.038 0.000 1.015 62 G CA 0.059 45.128 45.100 -0.053 0.000 0.716 62 G HN 0.647 nan 8.290 nan 0.000 0.508 63 S N -0.628 115.178 115.700 0.177 0.000 2.482 63 S HA 0.922 5.391 4.470 -0.001 0.000 0.303 63 S C 0.727 175.491 174.600 0.273 0.000 1.091 63 S CA 0.385 58.715 58.200 0.218 0.000 1.057 63 S CB 2.161 65.421 63.200 0.100 0.000 1.031 63 S HN 1.715 nan 8.310 nan 0.000 0.485 64 G N 1.508 110.439 108.800 0.218 0.000 2.586 64 G HA2 0.520 4.480 3.960 -0.001 0.000 0.105 64 G HA3 0.520 4.480 3.960 -0.001 0.000 0.105 64 G C -1.787 173.019 174.900 -0.157 0.000 1.129 64 G CA -0.307 44.756 45.100 -0.063 0.000 1.127 64 G HN 0.731 nan 8.290 nan 0.000 0.532 65 I N -0.617 119.712 120.570 -0.401 0.000 2.842 65 I HA 0.589 4.759 4.170 -0.001 0.000 0.297 65 I C -1.356 174.512 176.117 -0.416 0.000 1.380 65 I CA -0.691 60.448 61.300 -0.268 0.000 1.018 65 I CB 1.914 39.828 38.000 -0.144 0.000 1.311 65 I HN 0.713 nan 8.210 nan 0.000 0.439 66 c N 4.926 123.374 118.600 -0.253 0.000 2.614 66 c HA 0.442 5.011 4.570 -0.001 0.000 0.320 66 c C 1.281 175.309 174.090 -0.103 0.000 1.200 66 c CA -0.711 55.475 56.329 -0.239 0.000 1.700 66 c CB 2.008 44.427 42.510 -0.151 0.000 2.275 66 c HN 0.829 nan 8.230 nan 0.000 0.492 67 K N 0.310 120.659 120.400 -0.085 0.000 2.228 67 K HA -0.004 4.315 4.320 -0.001 0.000 0.202 67 K C 0.757 177.350 176.600 -0.011 0.000 1.051 67 K CA 1.116 57.381 56.287 -0.037 0.000 0.960 67 K CB 0.018 32.499 32.500 -0.030 0.000 0.743 67 K HN 0.900 nan 8.250 nan 0.000 0.458 68 T N -3.619 110.940 114.554 0.010 0.000 2.876 68 T HA 0.502 4.852 4.350 -0.001 0.000 0.289 68 T C 0.678 175.443 174.700 0.109 0.000 1.014 68 T CA -0.225 61.902 62.100 0.046 0.000 0.986 68 T CB 1.966 70.861 68.868 0.045 0.000 1.021 68 T HN 0.277 nan 8.240 nan 0.000 0.458 69 G N 1.684 110.564 108.800 0.134 0.000 2.155 69 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.257 69 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.257 69 G C -0.075 175.046 174.900 0.368 0.000 0.983 69 G CA 0.182 45.456 45.100 0.290 0.000 0.676 69 G HN 1.117 nan 8.290 nan 0.000 0.528 70 D N 0.356 120.870 120.400 0.189 0.000 2.488 70 D HA 0.303 4.943 4.640 -0.001 0.000 0.238 70 D C 1.210 177.640 176.300 0.217 0.000 1.138 70 D CA 0.370 54.476 54.000 0.177 0.000 0.873 70 D CB 0.283 41.127 40.800 0.074 0.000 1.183 70 D HN 0.779 nan 8.370 nan 0.000 0.458 71 c N 2.378 121.130 118.600 0.253 0.000 2.439 71 c HA 0.781 5.350 4.570 -0.001 0.000 0.298 71 c C 1.219 175.399 174.090 0.150 0.000 1.094 71 c CA -0.331 56.143 56.329 0.242 0.000 1.609 71 c CB -0.424 42.301 42.510 0.358 0.000 1.723 71 c HN 0.747 nan 8.230 nan 0.000 0.423 72 G N 1.449 110.312 108.800 0.104 0.000 2.203 72 G HA2 0.195 4.155 3.960 -0.001 0.000 0.263 72 G HA3 0.195 4.155 3.960 -0.001 0.000 0.263 72 G C 1.212 176.160 174.900 0.080 0.000 1.012 72 G CA 0.794 45.937 45.100 0.072 0.000 0.749 72 G HN 2.691 nan 8.290 nan 0.000 0.512 73 G N -1.885 106.979 108.800 0.106 0.000 2.155 73 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.257 73 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.257 73 G C 0.359 175.401 174.900 0.235 0.000 0.983 73 G CA 0.684 45.865 45.100 0.134 0.000 0.676 73 G HN 1.371 nan 8.290 nan 0.000 0.528 74 L N -0.255 121.080 121.223 0.185 0.000 2.325 74 L HA 0.527 4.867 4.340 -0.001 0.000 0.279 74 L C 1.754 178.565 176.870 -0.099 0.000 1.054 74 L CA -1.076 53.809 54.840 0.074 0.000 0.804 74 L CB 1.251 43.321 42.059 0.018 0.000 1.200 74 L HN 0.091 nan 8.230 nan 0.000 0.436 75 L N 2.619 123.488 121.223 -0.589 0.000 2.017 75 L HA -0.031 4.308 4.340 -0.001 0.000 0.208 75 L C 1.207 177.844 176.870 -0.389 0.000 1.073 75 L CA 1.695 55.919 54.840 -1.026 0.000 0.745 75 L CB -0.230 41.172 42.059 -1.095 0.000 0.894 75 L HN 0.480 nan 8.230 nan 0.000 0.432 76 R N 0.124 120.483 120.500 -0.236 0.000 2.408 76 R HA 0.234 4.573 4.340 -0.001 0.000 0.308 76 R C -0.521 175.752 176.300 -0.045 0.000 1.210 76 R CA -0.564 55.470 56.100 -0.111 0.000 1.115 76 R CB -0.230 30.022 30.300 -0.080 0.000 1.127 76 R HN 0.266 nan 8.270 nan 0.000 0.523 77 c N 2.462 121.049 118.600 -0.021 0.000 2.634 77 c HA 0.038 4.607 4.570 -0.001 0.000 0.418 77 c C 1.604 175.725 174.090 0.052 0.000 1.373 77 c CA -0.015 56.344 56.329 0.051 0.000 1.756 77 c CB -0.002 42.567 42.510 0.099 0.000 2.589 77 c HN 0.777 nan 8.230 nan 0.000 0.602 78 K N 1.201 121.629 120.400 0.047 0.000 2.360 78 K HA 0.164 4.483 4.320 -0.001 0.000 0.196 78 K C 0.749 177.329 176.600 -0.032 0.000 1.049 78 K CA 0.287 56.579 56.287 0.008 0.000 1.049 78 K CB 0.344 32.840 32.500 -0.008 0.000 0.881 78 K HN 0.582 nan 8.250 nan 0.000 0.542 79 R N -0.153 120.353 120.500 0.011 0.000 2.905 79 R HA 0.343 4.683 4.340 -0.001 0.000 0.260 79 R C -0.494 175.851 176.300 0.075 0.000 1.086 79 R CA -0.836 55.208 56.100 -0.093 0.000 0.978 79 R CB 0.364 30.632 30.300 -0.053 0.000 1.215 79 R HN -0.173 nan 8.270 nan 0.000 0.480 80 F N 0.073 120.038 119.950 0.025 0.000 2.440 80 F HA 0.343 4.869 4.527 -0.001 0.000 0.323 80 F C 1.606 177.288 175.800 -0.196 0.000 1.192 80 F CA 0.088 57.961 58.000 -0.212 0.000 1.252 80 F CB 0.150 38.951 39.000 -0.332 0.000 1.214 80 F HN 0.528 nan 8.300 nan 0.000 0.578 81 G N 0.422 109.010 108.800 -0.353 0.000 2.451 81 G HA2 0.425 4.384 3.960 -0.001 0.000 0.303 81 G HA3 0.425 4.384 3.960 -0.001 0.000 0.303 81 G C -0.778 174.028 174.900 -0.157 0.000 1.166 81 G CA -0.968 44.065 45.100 -0.112 0.000 0.884 81 G HN 0.618 nan 8.290 nan 0.000 0.514 82 R N 1.461 121.949 120.500 -0.019 0.000 2.401 82 R HA 0.230 4.570 4.340 -0.001 0.000 0.299 82 R C -2.194 174.067 176.300 -0.065 0.000 1.064 82 R CA -1.001 55.078 56.100 -0.035 0.000 1.000 82 R CB 0.441 30.744 30.300 0.005 0.000 0.973 82 R HN 0.215 nan 8.270 nan 0.000 0.438 83 P HA 0.030 nan 4.420 nan 0.000 0.269 83 P C -2.520 174.760 177.300 -0.032 0.000 1.217 83 P CA -0.851 62.203 63.100 -0.077 0.000 0.783 83 P CB 0.289 31.940 31.700 -0.082 0.000 0.898 84 P HA 0.180 nan 4.420 nan 0.000 0.285 84 P C -1.061 176.237 177.300 -0.002 0.000 1.259 84 P CA -0.112 62.996 63.100 0.013 0.000 0.794 84 P CB 0.619 32.370 31.700 0.085 0.000 0.940 85 T N -1.480 113.047 114.554 -0.045 0.000 3.031 85 T HA 0.312 4.662 4.350 -0.001 0.000 0.305 85 T C -0.174 174.493 174.700 -0.054 0.000 0.985 85 T CA -0.611 61.452 62.100 -0.063 0.000 1.008 85 T CB 0.011 68.738 68.868 -0.235 0.000 1.005 85 T HN 0.186 nan 8.240 nan 0.000 0.444 86 T N 4.674 119.195 114.554 -0.055 0.000 2.888 86 T HA 0.391 4.741 4.350 -0.001 0.000 0.301 86 T C 0.092 174.831 174.700 0.066 0.000 1.001 86 T CA -0.317 61.771 62.100 -0.020 0.000 1.147 86 T CB 0.043 68.807 68.868 -0.174 0.000 0.931 86 T HN 0.541 nan 8.240 nan 0.000 0.541 87 L N 2.421 123.679 121.223 0.059 0.000 2.333 87 L HA 0.624 4.963 4.340 -0.001 0.000 0.280 87 L C 0.280 177.207 176.870 0.096 0.000 1.004 87 L CA -1.183 53.685 54.840 0.047 0.000 0.820 87 L CB 1.500 43.498 42.059 -0.103 0.000 1.247 87 L HN 0.693 nan 8.230 nan 0.000 0.416 88 A N 3.750 126.621 122.820 0.085 0.000 2.269 88 A HA 0.573 4.893 4.320 -0.001 0.000 0.302 88 A C -0.332 177.295 177.584 0.073 0.000 1.266 88 A CA -0.350 51.684 52.037 -0.005 0.000 0.894 88 A CB 0.236 18.956 19.000 -0.466 0.000 1.147 88 A HN 0.758 nan 8.150 nan 0.000 0.537 89 E N 1.325 121.677 120.200 0.254 0.000 2.238 89 E HA 0.672 5.021 4.350 -0.001 0.000 0.267 89 E C -1.428 175.365 176.600 0.322 0.000 0.887 89 E CA -0.432 56.008 56.400 0.068 0.000 0.769 89 E CB 2.132 31.810 29.700 -0.036 0.000 1.187 89 E HN 0.640 nan 8.360 nan 0.000 0.416 90 F N -1.601 118.450 119.950 0.168 0.000 2.665 90 F HA 0.610 5.137 4.527 -0.001 0.000 0.308 90 F C -0.936 174.955 175.800 0.152 0.000 1.112 90 F CA -0.935 57.184 58.000 0.199 0.000 0.972 90 F CB 1.495 40.663 39.000 0.279 0.000 1.295 90 F HN 0.108 nan 8.300 nan 0.000 0.440 91 S N 3.097 118.999 115.700 0.336 0.000 2.561 91 S HA 0.760 5.230 4.470 -0.001 0.000 0.303 91 S C -0.943 173.862 174.600 0.343 0.000 1.110 91 S CA -0.696 57.673 58.200 0.282 0.000 1.034 91 S CB 1.385 64.701 63.200 0.193 0.000 1.010 91 S HN 0.626 nan 8.310 nan 0.000 0.482 92 L N 2.842 124.247 121.223 0.302 0.000 2.325 92 L HA 0.562 4.902 4.340 -0.001 0.000 0.278 92 L C 0.152 177.124 176.870 0.171 0.000 1.023 92 L CA -0.953 54.041 54.840 0.258 0.000 0.811 92 L CB 0.678 42.909 42.059 0.287 0.000 1.249 92 L HN 0.696 nan 8.230 nan 0.000 0.431 93 N N 1.804 120.583 118.700 0.131 0.000 2.725 93 N HA -0.162 4.578 4.740 -0.001 0.000 0.251 93 N C -0.683 174.854 175.510 0.045 0.000 1.031 93 N CA 0.517 53.611 53.050 0.074 0.000 0.720 93 N CB -0.655 37.861 38.487 0.049 0.000 0.930 93 N HN 0.622 nan 8.380 nan 0.000 0.543 94 Q N 0.339 120.217 119.800 0.131 0.000 2.421 94 Q HA 0.177 4.517 4.340 -0.001 0.000 0.242 94 Q C 0.098 176.225 176.000 0.212 0.000 1.024 94 Q CA -0.473 55.395 55.803 0.108 0.000 0.891 94 Q CB 0.060 28.979 28.738 0.302 0.000 1.222 94 Q HN 0.320 nan 8.270 nan 0.000 0.483 95 Y N 0.995 121.371 120.300 0.126 0.000 3.108 95 Y HA -0.309 4.240 4.550 -0.001 0.000 0.208 95 Y C 1.328 177.286 175.900 0.096 0.000 1.245 95 Y CA 1.161 59.322 58.100 0.101 0.000 1.171 95 Y CB -2.001 36.516 38.460 0.095 0.000 1.331 95 Y HN 0.937 nan 8.280 nan 0.000 0.534 96 G N -1.945 106.939 108.800 0.140 0.000 2.195 96 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.246 96 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.246 96 G C 0.203 175.136 174.900 0.056 0.000 0.984 96 G CA 0.180 45.336 45.100 0.092 0.000 0.633 96 G HN 0.278 nan 8.290 nan 0.000 0.525 97 K N 0.382 120.823 120.400 0.069 0.000 2.444 97 K HA 0.636 4.955 4.320 -0.001 0.000 0.252 97 K C -1.320 175.210 176.600 -0.116 0.000 0.993 97 K CA -0.789 55.448 56.287 -0.082 0.000 0.847 97 K CB 1.719 34.093 32.500 -0.211 0.000 1.340 97 K HN 0.081 nan 8.250 nan 0.000 0.446 98 D N 0.445 120.705 120.400 -0.233 0.000 2.228 98 D HA 0.418 5.057 4.640 -0.001 0.000 0.247 98 D C -0.830 175.210 176.300 -0.433 0.000 0.995 98 D CA -0.061 53.874 54.000 -0.108 0.000 0.903 98 D CB 0.817 41.674 40.800 0.095 0.000 1.205 98 D HN 0.224 nan 8.370 nan 0.000 0.459 99 Y N 0.363 120.742 120.300 0.132 0.000 2.373 99 Y HA 0.447 4.996 4.550 -0.001 0.000 0.336 99 Y C 0.045 176.010 175.900 0.109 0.000 0.979 99 Y CA -1.008 57.155 58.100 0.105 0.000 1.080 99 Y CB 1.402 39.925 38.460 0.105 0.000 1.190 99 Y HN 0.210 nan 8.280 nan 0.000 0.446 100 I N 0.228 120.889 120.570 0.151 0.000 2.785 100 I HA 0.952 5.122 4.170 -0.001 0.000 0.302 100 I C -1.496 174.712 176.117 0.151 0.000 1.069 100 I CA -0.814 60.530 61.300 0.074 0.000 1.045 100 I CB 2.671 40.390 38.000 -0.468 0.000 1.236 100 I HN 0.642 nan 8.210 nan 0.000 0.429 101 D N 3.605 124.179 120.400 0.290 0.000 2.639 101 D HA 0.593 5.233 4.640 -0.001 0.000 0.271 101 D C -1.316 175.234 176.300 0.416 0.000 1.254 101 D CA -0.652 53.546 54.000 0.331 0.000 0.810 101 D CB 1.743 42.810 40.800 0.445 0.000 1.351 101 D HN 0.608 nan 8.370 nan 0.000 0.427 102 I N 0.359 121.147 120.570 0.364 0.000 2.493 102 I HA 0.549 4.718 4.170 -0.001 0.000 0.298 102 I C -0.562 175.744 176.117 0.316 0.000 0.998 102 I CA -0.811 60.681 61.300 0.320 0.000 1.137 102 I CB 1.946 40.120 38.000 0.290 0.000 1.310 102 I HN 0.405 nan 8.210 nan 0.000 0.445 103 S N 3.455 119.283 115.700 0.213 0.000 2.521 103 S HA 0.433 4.902 4.470 -0.001 0.000 0.295 103 S C -0.184 174.476 174.600 0.100 0.000 1.098 103 S CA -0.651 57.649 58.200 0.167 0.000 0.999 103 S CB 1.087 64.291 63.200 0.007 0.000 1.034 103 S HN 0.691 nan 8.310 nan 0.000 0.483 104 N N 3.502 122.247 118.700 0.074 0.000 2.214 104 N HA 0.306 5.046 4.740 -0.001 0.000 0.214 104 N C 1.088 176.442 175.510 -0.259 0.000 1.132 104 N CA 0.019 53.028 53.050 -0.068 0.000 0.856 104 N CB 0.174 38.615 38.487 -0.078 0.000 1.020 104 N HN 0.575 nan 8.380 nan 0.000 0.509 105 I N 0.702 121.191 120.570 -0.134 0.000 2.335 105 I HA -0.212 3.958 4.170 -0.001 0.000 0.251 105 I C 1.280 177.298 176.117 -0.165 0.000 1.129 105 I CA 1.173 62.393 61.300 -0.135 0.000 1.402 105 I CB 0.098 38.040 38.000 -0.096 0.000 1.069 105 I HN 0.067 nan 8.210 nan 0.000 0.424 106 K N 1.427 121.724 120.400 -0.173 0.000 2.570 106 K HA 0.334 4.653 4.320 -0.001 0.000 0.210 106 K C 0.497 177.023 176.600 -0.124 0.000 1.048 106 K CA 0.351 56.542 56.287 -0.160 0.000 1.167 106 K CB 0.225 32.601 32.500 -0.207 0.000 0.892 106 K HN 0.364 nan 8.250 nan 0.000 0.480 107 G N 1.571 110.277 108.800 -0.157 0.000 2.725 107 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.220 107 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.220 107 G C -1.122 173.875 174.900 0.163 0.000 1.357 107 G CA -0.656 44.429 45.100 -0.024 0.000 0.866 107 G HN 0.233 nan 8.290 nan 0.000 0.548 108 F N 1.248 121.310 119.950 0.186 0.000 2.561 108 F HA 0.630 5.157 4.527 -0.001 0.000 0.313 108 F C 0.790 176.700 175.800 0.184 0.000 1.126 108 F CA -0.058 58.076 58.000 0.224 0.000 0.918 108 F CB 1.483 40.707 39.000 0.373 0.000 1.199 108 F HN 0.758 nan 8.300 nan 0.000 0.444 109 N N 2.585 121.136 118.700 -0.249 0.000 2.594 109 N HA 0.307 5.046 4.740 -0.001 0.000 0.237 109 N C -1.331 174.037 175.510 -0.237 0.000 1.057 109 N CA -0.138 52.850 53.050 -0.103 0.000 0.883 109 N CB 1.043 39.518 38.487 -0.020 0.000 1.538 109 N HN 0.225 nan 8.380 nan 0.000 0.451 110 V N 2.353 121.960 119.914 -0.512 0.000 2.709 110 V HA 0.507 4.627 4.120 -0.001 0.000 0.308 110 V C -2.436 173.435 176.094 -0.372 0.000 1.062 110 V CA -1.906 60.261 62.300 -0.222 0.000 0.901 110 V CB 2.156 33.952 31.823 -0.045 0.000 1.003 110 V HN 0.116 nan 8.190 nan 0.000 0.425 111 P HA 0.321 nan 4.420 nan 0.000 0.272 111 P C -0.841 176.611 177.300 0.252 0.000 1.240 111 P CA -0.348 62.934 63.100 0.303 0.000 0.791 111 P CB 1.031 32.976 31.700 0.408 0.000 0.978 112 M N 1.458 121.210 119.600 0.254 0.000 2.365 112 M HA 0.348 4.827 4.480 -0.001 0.000 0.287 112 M C -1.896 174.507 176.300 0.172 0.000 1.154 112 M CA -0.594 54.828 55.300 0.204 0.000 0.941 112 M CB 2.294 35.022 32.600 0.212 0.000 1.704 112 M HN 0.251 nan 8.290 nan 0.000 0.479 113 N N 2.534 121.303 118.700 0.116 0.000 2.321 113 N HA 0.668 5.407 4.740 -0.001 0.000 0.299 113 N C -2.156 173.470 175.510 0.193 0.000 1.048 113 N CA -0.406 52.728 53.050 0.139 0.000 0.836 113 N CB 1.505 40.049 38.487 0.094 0.000 1.269 113 N HN 0.518 nan 8.380 nan 0.000 0.486 114 F N 2.853 122.830 119.950 0.045 0.000 2.610 114 F HA 0.567 5.093 4.527 -0.001 0.000 0.355 114 F C -1.298 174.543 175.800 0.069 0.000 1.140 114 F CA -0.828 57.202 58.000 0.051 0.000 1.037 114 F CB 0.581 39.629 39.000 0.081 0.000 1.287 114 F HN 0.349 nan 8.300 nan 0.000 0.457 115 S N 6.933 122.774 115.700 0.235 0.000 2.548 115 S HA 0.641 5.111 4.470 -0.001 0.000 0.286 115 S C -2.837 171.813 174.600 0.083 0.000 1.098 115 S CA -1.312 56.925 58.200 0.061 0.000 0.930 115 S CB 2.833 66.058 63.200 0.042 0.000 1.070 115 S HN 0.412 nan 8.310 nan 0.000 0.480 116 P HA 0.169 nan 4.420 nan 0.000 0.271 116 P C 0.334 177.511 177.300 -0.205 0.000 1.218 116 P CA -0.188 62.775 63.100 -0.229 0.000 0.780 116 P CB 0.475 32.021 31.700 -0.256 0.000 0.901 117 T N -2.565 111.814 114.554 -0.292 0.000 3.069 117 T HA 0.134 4.483 4.350 -0.001 0.000 0.252 117 T C 0.771 175.349 174.700 -0.203 0.000 1.053 117 T CA 0.114 62.094 62.100 -0.201 0.000 0.964 117 T CB -0.602 68.157 68.868 -0.181 0.000 1.005 117 T HN 0.559 nan 8.240 nan 0.000 0.532 118 T N -0.616 113.782 114.554 -0.261 0.000 2.883 118 T HA 0.669 5.019 4.350 -0.001 0.000 0.284 118 T C -0.211 174.379 174.700 -0.183 0.000 1.041 118 T CA -1.221 60.750 62.100 -0.215 0.000 1.007 118 T CB 1.810 70.525 68.868 -0.255 0.000 1.220 118 T HN 0.149 nan 8.240 nan 0.000 0.552 119 R N -0.659 119.756 120.500 -0.142 0.000 2.577 119 R HA 0.538 4.877 4.340 -0.001 0.000 0.269 119 R C 1.234 177.467 176.300 -0.111 0.000 1.084 119 R CA 0.497 56.531 56.100 -0.110 0.000 1.163 119 R CB 0.366 30.616 30.300 -0.084 0.000 1.100 119 R HN 1.170 nan 8.270 nan 0.000 0.547 120 G N -0.513 108.234 108.800 -0.087 0.000 2.184 120 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.206 120 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.206 120 G C -0.183 174.673 174.900 -0.072 0.000 0.995 120 G CA -0.290 44.764 45.100 -0.076 0.000 0.651 120 G HN 0.869 nan 8.290 nan 0.000 0.511 121 c N -1.311 117.243 118.600 -0.076 0.000 3.275 121 c HA 0.883 5.452 4.570 -0.001 0.000 0.340 121 c C -0.025 174.029 174.090 -0.059 0.000 1.366 121 c CA -0.678 55.612 56.329 -0.064 0.000 1.227 121 c CB 1.024 43.492 42.510 -0.069 0.000 1.512 121 c HN 1.189 nan 8.230 nan 0.000 0.461 122 R N 1.457 121.929 120.500 -0.047 0.000 2.691 122 R HA 0.809 5.148 4.340 -0.001 0.000 0.259 122 R C 0.246 176.518 176.300 -0.046 0.000 1.048 122 R CA 0.181 56.258 56.100 -0.039 0.000 1.086 122 R CB 0.725 31.010 30.300 -0.025 0.000 1.166 122 R HN 1.287 nan 8.270 nan 0.000 0.526 123 G N -0.126 108.654 108.800 -0.033 0.000 2.535 123 G HA2 0.490 4.450 3.960 -0.001 0.000 0.303 123 G HA3 0.490 4.450 3.960 -0.001 0.000 0.303 123 G C -0.582 174.315 174.900 -0.004 0.000 1.237 123 G CA -0.585 44.496 45.100 -0.032 0.000 0.986 123 G HN 0.619 nan 8.290 nan 0.000 0.494 124 V N -2.423 117.506 119.914 0.025 0.000 2.914 124 V HA 0.921 5.041 4.120 -0.001 0.000 0.314 124 V C -0.469 175.702 176.094 0.129 0.000 1.084 124 V CA -1.307 61.037 62.300 0.073 0.000 0.963 124 V CB 1.917 33.795 31.823 0.092 0.000 1.025 124 V HN 0.960 nan 8.190 nan 0.000 0.432 125 R N 1.584 122.159 120.500 0.126 0.000 2.626 125 R HA 0.725 5.065 4.340 -0.001 0.000 0.274 125 R C -1.960 174.434 176.300 0.157 0.000 1.031 125 R CA -0.364 55.822 56.100 0.144 0.000 0.898 125 R CB 2.020 32.385 30.300 0.109 0.000 1.222 125 R HN 1.060 nan 8.270 nan 0.000 0.455 126 c N 4.015 122.739 118.600 0.208 0.000 2.801 126 c HA 0.724 5.293 4.570 -0.001 0.000 0.296 126 c C 0.287 174.566 174.090 0.314 0.000 1.054 126 c CA 0.037 56.515 56.329 0.248 0.000 1.442 126 c CB 0.179 42.883 42.510 0.322 0.000 1.860 126 c HN 0.871 nan 8.230 nan 0.000 0.459 127 A N 3.500 126.452 122.820 0.219 0.000 2.545 127 A HA 0.718 5.038 4.320 -0.001 0.000 0.263 127 A C 1.056 178.742 177.584 0.170 0.000 1.202 127 A CA 0.639 52.811 52.037 0.225 0.000 0.959 127 A CB -0.116 18.983 19.000 0.164 0.000 1.124 127 A HN 1.252 nan 8.150 nan 0.000 0.543 128 A N 0.088 122.958 122.820 0.085 0.000 2.366 128 A HA 0.388 4.708 4.320 -0.001 0.000 0.250 128 A C 0.161 177.724 177.584 -0.034 0.000 1.099 128 A CA 0.153 52.190 52.037 -0.001 0.000 0.794 128 A CB 0.043 18.994 19.000 -0.082 0.000 1.056 128 A HN 0.172 nan 8.150 nan 0.000 0.499 129 D N 0.959 121.341 120.400 -0.029 0.000 2.713 129 D HA 0.212 4.851 4.640 -0.001 0.000 0.229 129 D C 0.967 177.213 176.300 -0.090 0.000 1.136 129 D CA 0.034 54.034 54.000 0.001 0.000 1.010 129 D CB -0.680 40.148 40.800 0.048 0.000 1.084 129 D HN 0.422 nan 8.370 nan 0.000 0.495 130 I N 0.405 120.756 120.570 -0.366 0.000 2.286 130 I HA -0.269 3.901 4.170 -0.001 0.000 0.248 130 I C 2.117 178.205 176.117 -0.048 0.000 1.115 130 I CA 0.560 61.619 61.300 -0.402 0.000 1.392 130 I CB 0.161 37.507 38.000 -1.089 0.000 1.065 130 I HN 0.185 nan 8.210 nan 0.000 0.418 131 V N 0.812 120.760 119.914 0.057 0.000 2.295 131 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 131 V C 2.585 178.728 176.094 0.082 0.000 1.049 131 V CA 2.174 64.568 62.300 0.156 0.000 1.024 131 V CB -1.425 30.538 31.823 0.234 0.000 0.648 131 V HN 0.563 nan 8.190 nan 0.000 0.447 132 G N -0.951 107.894 108.800 0.074 0.000 2.432 132 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.219 132 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.219 132 G C 1.414 176.332 174.900 0.031 0.000 1.135 132 G CA 0.459 45.588 45.100 0.049 0.000 0.767 132 G HN 0.494 nan 8.290 nan 0.000 0.550 133 Q N -0.614 119.219 119.800 0.055 0.000 2.360 133 Q HA 0.100 4.440 4.340 -0.001 0.000 0.202 133 Q C 1.010 176.975 176.000 -0.057 0.000 0.915 133 Q CA -0.356 55.489 55.803 0.071 0.000 0.943 133 Q CB -0.307 28.536 28.738 0.175 0.000 1.064 133 Q HN 0.388 nan 8.270 nan 0.000 0.511 134 c N 3.755 122.285 118.600 -0.115 0.000 2.538 134 c HA 0.060 4.629 4.570 -0.001 0.000 0.408 134 c C -1.894 171.901 174.090 -0.493 0.000 1.421 134 c CA -1.100 54.971 56.329 -0.429 0.000 1.642 134 c CB -0.138 42.279 42.510 -0.154 0.000 2.553 134 c HN 0.192 nan 8.230 nan 0.000 0.604 135 P HA 0.110 nan 4.420 nan 0.000 0.265 135 P C 0.327 177.516 177.300 -0.184 0.000 1.187 135 P CA 0.709 63.587 63.100 -0.369 0.000 0.766 135 P CB 0.462 31.988 31.700 -0.289 0.000 0.820 136 A N 4.596 127.358 122.820 -0.096 0.000 1.903 136 A HA -0.273 4.047 4.320 -0.001 0.000 0.219 136 A C 1.787 179.348 177.584 -0.037 0.000 1.191 136 A CA 1.791 53.797 52.037 -0.053 0.000 0.638 136 A CB -0.981 18.006 19.000 -0.022 0.000 0.823 136 A HN 0.554 nan 8.150 nan 0.000 0.451 137 K N -0.711 119.695 120.400 0.010 0.000 2.365 137 K HA 0.112 4.431 4.320 -0.001 0.000 0.199 137 K C 1.313 177.846 176.600 -0.111 0.000 1.045 137 K CA 0.762 57.063 56.287 0.024 0.000 0.962 137 K CB -0.165 32.468 32.500 0.221 0.000 0.759 137 K HN 0.501 nan 8.250 nan 0.000 0.469 138 L N 0.479 121.616 121.223 -0.144 0.000 2.554 138 L HA 0.071 4.411 4.340 -0.001 0.000 0.225 138 L C 0.178 176.988 176.870 -0.100 0.000 1.104 138 L CA -0.001 54.733 54.840 -0.176 0.000 0.866 138 L CB 0.062 42.019 42.059 -0.171 0.000 1.047 138 L HN -0.024 nan 8.230 nan 0.000 0.468 139 K N 1.800 122.148 120.400 -0.087 0.000 2.451 139 K HA 0.267 4.587 4.320 -0.001 0.000 0.280 139 K C 0.192 176.766 176.600 -0.043 0.000 1.020 139 K CA -0.256 56.002 56.287 -0.049 0.000 1.008 139 K CB 0.909 33.381 32.500 -0.047 0.000 0.917 139 K HN 0.038 nan 8.250 nan 0.000 0.478 140 A N 5.352 128.163 122.820 -0.015 0.000 2.276 140 A HA 0.289 4.608 4.320 -0.001 0.000 0.300 140 A C -1.825 175.747 177.584 -0.019 0.000 1.235 140 A CA -1.515 50.508 52.037 -0.022 0.000 0.867 140 A CB 0.492 19.492 19.000 -0.001 0.000 1.137 140 A HN 0.515 nan 8.150 nan 0.000 0.527 141 P HA -0.072 nan 4.420 nan 0.000 0.220 141 P C 1.547 178.835 177.300 -0.020 0.000 1.148 141 P CA 1.591 64.676 63.100 -0.025 0.000 0.803 141 P CB 0.307 31.989 31.700 -0.030 0.000 0.782 142 G N -1.269 107.519 108.800 -0.020 0.000 2.679 142 G HA2 0.312 4.272 3.960 -0.001 0.000 0.212 142 G HA3 0.312 4.272 3.960 -0.001 0.000 0.212 142 G C 0.571 175.464 174.900 -0.011 0.000 1.137 142 G CA 0.489 45.578 45.100 -0.018 0.000 0.787 142 G HN 0.580 nan 8.290 nan 0.000 0.534 143 G N -2.211 106.586 108.800 -0.004 0.000 2.697 143 G HA2 0.545 4.505 3.960 -0.001 0.000 0.684 143 G HA3 0.545 4.505 3.960 -0.001 0.000 0.684 143 G C 0.176 175.096 174.900 0.033 0.000 1.274 143 G CA -0.023 45.080 45.100 0.005 0.000 0.806 143 G HN 2.043 nan 8.290 nan 0.000 0.644 144 G N -1.244 107.597 108.800 0.069 0.000 2.631 144 G HA2 0.309 4.269 3.960 -0.001 0.000 0.504 144 G HA3 0.309 4.269 3.960 -0.001 0.000 0.504 144 G C 0.138 175.132 174.900 0.156 0.000 1.306 144 G CA 0.451 45.635 45.100 0.140 0.000 0.897 144 G HN 2.469 nan 8.290 nan 0.000 0.520 145 c N 1.749 120.501 118.600 0.254 0.000 2.321 145 c HA 0.643 5.213 4.570 -0.001 0.000 0.323 145 c C 0.308 174.586 174.090 0.313 0.000 1.191 145 c CA -1.302 55.181 56.329 0.256 0.000 1.455 145 c CB -0.830 41.872 42.510 0.320 0.000 2.083 145 c HN 0.696 nan 8.230 nan 0.000 0.442 146 N N 3.619 122.416 118.700 0.162 0.000 2.482 146 N HA 0.154 4.894 4.740 -0.001 0.000 0.260 146 N C -0.092 175.522 175.510 0.175 0.000 1.236 146 N CA 0.301 53.409 53.050 0.098 0.000 0.938 146 N CB 0.891 39.354 38.487 -0.041 0.000 1.128 146 N HN 0.780 nan 8.380 nan 0.000 0.448 147 D N -0.634 119.781 120.400 0.025 0.000 2.344 147 D HA 0.109 4.749 4.640 -0.001 0.000 0.244 147 D C 0.515 176.757 176.300 -0.095 0.000 1.134 147 D CA -0.500 53.468 54.000 -0.054 0.000 0.930 147 D CB 0.894 41.597 40.800 -0.161 0.000 1.175 147 D HN 0.410 nan 8.370 nan 0.000 0.437 148 A N 1.150 123.885 122.820 -0.142 0.000 2.015 148 A HA -0.118 4.201 4.320 -0.001 0.000 0.219 148 A C 2.350 179.865 177.584 -0.114 0.000 1.163 148 A CA 1.136 52.964 52.037 -0.348 0.000 0.646 148 A CB -0.975 17.502 19.000 -0.871 0.000 0.806 148 A HN 0.775 nan 8.150 nan 0.000 0.448 149 c N -0.945 117.672 118.600 0.028 0.000 2.436 149 c HA -0.109 4.460 4.570 -0.001 0.000 0.277 149 c C 2.862 176.983 174.090 0.052 0.000 1.241 149 c CA 2.099 58.513 56.329 0.141 0.000 1.721 149 c CB -1.453 41.128 42.510 0.119 0.000 2.043 149 c HN 0.583 nan 8.230 nan 0.000 0.472 150 T N 0.642 115.179 114.554 -0.028 0.000 2.665 150 T HA -0.179 4.171 4.350 -0.001 0.000 0.268 150 T C 1.742 176.366 174.700 -0.127 0.000 1.035 150 T CA 2.206 64.266 62.100 -0.068 0.000 1.151 150 T CB -0.351 68.467 68.868 -0.083 0.000 0.862 150 T HN 0.484 nan 8.240 nan 0.000 0.438 151 V N -0.254 119.517 119.914 -0.239 0.000 2.379 151 V HA 0.007 4.126 4.120 -0.001 0.000 0.245 151 V C 1.799 177.573 176.094 -0.533 0.000 1.044 151 V CA 1.534 63.529 62.300 -0.509 0.000 1.036 151 V CB -0.467 30.829 31.823 -0.878 0.000 0.664 151 V HN 0.415 nan 8.190 nan 0.000 0.453 152 F N -1.505 118.456 119.950 0.018 0.000 2.727 152 F HA 0.321 4.848 4.527 -0.001 0.000 0.302 152 F C 1.103 176.987 175.800 0.140 0.000 1.107 152 F CA -0.483 57.588 58.000 0.118 0.000 1.277 152 F CB 0.102 39.267 39.000 0.274 0.000 1.079 152 F HN -0.023 nan 8.300 nan 0.000 0.594 153 Q N 1.504 121.465 119.800 0.268 0.000 2.463 153 Q HA -0.180 4.159 4.340 -0.001 0.000 0.299 153 Q C 0.195 176.299 176.000 0.174 0.000 1.353 153 Q CA 1.165 57.073 55.803 0.174 0.000 0.828 153 Q CB -2.439 26.358 28.738 0.099 0.000 1.157 153 Q HN 0.520 nan 8.270 nan 0.000 0.436 154 T N -5.037 109.648 114.554 0.219 0.000 2.945 154 T HA 0.502 4.852 4.350 -0.001 0.000 0.286 154 T C 1.093 175.823 174.700 0.050 0.000 1.025 154 T CA -0.018 62.134 62.100 0.086 0.000 1.039 154 T CB 2.106 70.947 68.868 -0.045 0.000 1.068 154 T HN 0.073 nan 8.240 nan 0.000 0.497 155 S N 0.023 115.726 115.700 0.004 0.000 2.383 155 S HA -0.161 4.308 4.470 -0.001 0.000 0.229 155 S C 1.838 176.433 174.600 -0.007 0.000 1.030 155 S CA 1.824 60.028 58.200 0.007 0.000 1.002 155 S CB -0.674 62.523 63.200 -0.004 0.000 0.829 155 S HN 0.864 nan 8.310 nan 0.000 0.467 156 E N -0.114 120.027 120.200 -0.098 0.000 2.072 156 E HA -0.101 4.249 4.350 -0.001 0.000 0.191 156 E C 1.592 178.172 176.600 -0.033 0.000 0.985 156 E CA 1.596 57.915 56.400 -0.135 0.000 0.801 156 E CB -0.417 29.103 29.700 -0.300 0.000 0.750 156 E HN 0.703 nan 8.360 nan 0.000 0.452 157 Y N -0.876 119.480 120.300 0.093 0.000 2.286 157 Y HA -0.043 4.506 4.550 -0.001 0.000 0.293 157 Y C 2.394 178.364 175.900 0.116 0.000 1.124 157 Y CA 0.603 58.778 58.100 0.125 0.000 1.178 157 Y CB -0.507 38.053 38.460 0.166 0.000 1.010 157 Y HN 0.193 nan 8.280 nan 0.000 0.536 158 c N -2.253 116.485 118.600 0.230 0.000 2.594 158 c HA 0.163 4.733 4.570 -0.001 0.000 0.265 158 c C 1.154 175.310 174.090 0.110 0.000 1.351 158 c CA -0.476 55.942 56.329 0.147 0.000 1.744 158 c CB -1.510 41.067 42.510 0.112 0.000 1.890 158 c HN 0.674 nan 8.230 nan 0.000 0.551 159 c N 1.854 120.524 118.600 0.116 0.000 4.350 159 c HA -0.170 4.400 4.570 -0.001 0.000 0.302 159 c C 1.705 175.831 174.090 0.060 0.000 1.390 159 c CA 0.923 57.312 56.329 0.099 0.000 2.016 159 c CB -3.288 39.298 42.510 0.126 0.000 1.271 159 c HN 0.749 nan 8.230 nan 0.000 0.760 160 T N 0.539 115.122 114.554 0.049 0.000 2.788 160 T HA -0.171 4.179 4.350 -0.001 0.000 0.268 160 T C 1.734 176.449 174.700 0.025 0.000 1.044 160 T CA 2.292 64.411 62.100 0.033 0.000 1.139 160 T CB -0.162 68.724 68.868 0.029 0.000 0.867 160 T HN 0.943 nan 8.240 nan 0.000 0.454 161 T N -1.234 113.335 114.554 0.025 0.000 3.100 161 T HA 0.368 4.718 4.350 -0.001 0.000 0.253 161 T C 1.819 176.532 174.700 0.022 0.000 1.118 161 T CA 0.775 62.886 62.100 0.019 0.000 1.058 161 T CB -0.205 68.672 68.868 0.015 0.000 0.953 161 T HN 0.532 nan 8.240 nan 0.000 0.515 162 G N 1.714 110.532 108.800 0.031 0.000 2.148 162 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.254 162 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.254 162 G C 0.595 175.521 174.900 0.044 0.000 0.981 162 G CA 0.430 45.550 45.100 0.034 0.000 0.670 162 G HN 0.574 nan 8.290 nan 0.000 0.528 163 K N -0.126 120.302 120.400 0.047 0.000 2.387 163 K HA 0.249 4.569 4.320 -0.001 0.000 0.203 163 K C 1.531 178.172 176.600 0.068 0.000 1.030 163 K CA 0.270 56.587 56.287 0.049 0.000 1.099 163 K CB 0.288 32.805 32.500 0.029 0.000 0.863 163 K HN 0.680 nan 8.250 nan 0.000 0.529 164 c N -0.424 118.236 118.600 0.100 0.000 2.595 164 c HA 0.710 5.279 4.570 -0.001 0.000 0.384 164 c C 1.071 175.250 174.090 0.150 0.000 1.289 164 c CA -0.892 55.501 56.329 0.107 0.000 2.372 164 c CB 0.302 42.903 42.510 0.152 0.000 2.593 164 c HN 0.343 nan 8.230 nan 0.000 0.639 165 G N 0.947 109.768 108.800 0.036 0.000 2.667 165 G HA2 0.790 4.750 3.960 -0.001 0.000 0.310 165 G HA3 0.790 4.750 3.960 -0.001 0.000 0.310 165 G C -2.878 171.749 174.900 -0.455 0.000 1.259 165 G CA -1.203 43.865 45.100 -0.053 0.000 1.019 165 G HN 0.750 nan 8.290 nan 0.000 0.496 166 P HA 0.256 nan 4.420 nan 0.000 0.270 166 P C -0.078 177.054 177.300 -0.281 0.000 1.223 166 P CA 0.112 62.789 63.100 -0.705 0.000 0.785 166 P CB 1.057 32.567 31.700 -0.317 0.000 0.923 167 T N -3.371 111.095 114.554 -0.148 0.000 2.865 167 T HA 0.293 4.642 4.350 -0.001 0.000 0.294 167 T C 1.013 175.723 174.700 0.017 0.000 1.119 167 T CA -0.726 61.381 62.100 0.012 0.000 1.007 167 T CB 1.421 70.433 68.868 0.240 0.000 1.225 167 T HN 0.315 nan 8.240 nan 0.000 0.515 168 E N -0.227 119.936 120.200 -0.061 0.000 2.086 168 E HA -0.192 4.157 4.350 -0.001 0.000 0.200 168 E C 1.399 177.986 176.600 -0.022 0.000 1.012 168 E CA 1.845 58.167 56.400 -0.130 0.000 0.812 168 E CB -0.333 29.163 29.700 -0.340 0.000 0.743 168 E HN 0.685 nan 8.360 nan 0.000 0.453 169 Y N 0.691 121.064 120.300 0.122 0.000 2.163 169 Y HA -0.199 4.351 4.550 -0.001 0.000 0.288 169 Y C 2.926 179.035 175.900 0.348 0.000 1.136 169 Y CA 1.324 59.531 58.100 0.177 0.000 1.147 169 Y CB -0.895 37.606 38.460 0.070 0.000 0.987 169 Y HN 0.088 nan 8.280 nan 0.000 0.509 170 S N 0.379 116.331 115.700 0.419 0.000 2.382 170 S HA -0.205 4.265 4.470 -0.001 0.000 0.228 170 S C 1.981 176.789 174.600 0.346 0.000 1.027 170 S CA 1.128 59.571 58.200 0.404 0.000 0.991 170 S CB -0.467 62.870 63.200 0.229 0.000 0.823 170 S HN 0.428 nan 8.310 nan 0.000 0.469 171 R N -0.275 120.357 120.500 0.220 0.000 2.148 171 R HA 0.051 4.391 4.340 -0.001 0.000 0.227 171 R C 2.094 178.480 176.300 0.143 0.000 1.103 171 R CA 1.334 57.523 56.100 0.147 0.000 0.983 171 R CB -0.510 29.838 30.300 0.081 0.000 0.874 171 R HN 0.600 nan 8.270 nan 0.000 0.451 172 F N 0.707 120.695 119.950 0.063 0.000 2.102 172 F HA -0.170 4.357 4.527 -0.001 0.000 0.298 172 F C 1.571 177.323 175.800 -0.080 0.000 1.105 172 F CA 1.372 59.338 58.000 -0.056 0.000 1.239 172 F CB -0.383 38.527 39.000 -0.151 0.000 0.991 172 F HN -0.174 nan 8.300 nan 0.000 0.474 173 F N 0.733 120.553 119.950 -0.216 0.000 2.171 173 F HA -0.102 4.424 4.527 -0.001 0.000 0.300 173 F C 2.388 178.064 175.800 -0.207 0.000 1.090 173 F CA 1.630 59.446 58.000 -0.306 0.000 1.293 173 F CB -0.770 38.241 39.000 0.019 0.000 1.013 173 F HN -0.074 nan 8.300 nan 0.000 0.486 174 K N 0.723 121.186 120.400 0.105 0.000 2.097 174 K HA -0.131 4.189 4.320 -0.001 0.000 0.205 174 K C 2.179 178.765 176.600 -0.024 0.000 1.050 174 K CA 1.102 57.427 56.287 0.063 0.000 0.938 174 K CB -0.263 32.302 32.500 0.108 0.000 0.718 174 K HN 0.070 nan 8.250 nan 0.000 0.442 175 R N -0.118 120.337 120.500 -0.075 0.000 2.073 175 R HA -0.061 4.278 4.340 -0.001 0.000 0.234 175 R C 1.933 178.148 176.300 -0.142 0.000 1.134 175 R CA 1.408 57.453 56.100 -0.092 0.000 0.952 175 R CB -0.258 29.994 30.300 -0.080 0.000 0.850 175 R HN 0.160 nan 8.270 nan 0.000 0.433 176 L N -0.215 120.839 121.223 -0.283 0.000 2.093 176 L HA -0.083 4.256 4.340 -0.001 0.000 0.208 176 L C 0.600 177.380 176.870 -0.150 0.000 1.085 176 L CA 0.947 55.620 54.840 -0.278 0.000 0.755 176 L CB -0.113 41.636 42.059 -0.517 0.000 0.904 176 L HN 0.350 nan 8.230 nan 0.000 0.435 177 c N -0.031 118.510 118.600 -0.098 0.000 3.164 177 c HA 0.258 4.828 4.570 -0.001 0.000 0.250 177 c C -1.150 172.949 174.090 0.015 0.000 1.151 177 c CA -0.782 55.544 56.329 -0.005 0.000 1.449 177 c CB 0.834 43.379 42.510 0.058 0.000 1.825 177 c HN 0.121 nan 8.230 nan 0.000 0.478 178 P HA -0.110 nan 4.420 nan 0.000 0.222 178 P C 0.864 178.157 177.300 -0.011 0.000 1.147 178 P CA 1.476 64.574 63.100 -0.003 0.000 0.790 178 P CB 0.284 31.980 31.700 -0.007 0.000 0.780 179 D N -1.254 119.152 120.400 0.009 0.000 2.339 179 D HA 0.182 4.821 4.640 -0.001 0.000 0.217 179 D C 0.131 176.440 176.300 0.015 0.000 1.050 179 D CA -0.096 53.906 54.000 0.004 0.000 0.856 179 D CB -0.156 40.662 40.800 0.031 0.000 0.922 179 D HN -0.012 nan 8.370 nan 0.000 0.518 180 A N -0.362 122.480 122.820 0.037 0.000 2.355 180 A HA 0.545 4.865 4.320 -0.001 0.000 0.324 180 A C -0.701 176.915 177.584 0.054 0.000 1.117 180 A CA -0.658 51.441 52.037 0.103 0.000 0.785 180 A CB 0.485 19.596 19.000 0.185 0.000 1.254 180 A HN 0.045 nan 8.150 nan 0.000 0.453 181 F N 1.612 121.587 119.950 0.042 0.000 2.602 181 F HA 0.113 4.639 4.527 -0.001 0.000 0.385 181 F C 1.813 177.626 175.800 0.020 0.000 1.063 181 F CA 1.449 59.451 58.000 0.003 0.000 1.233 181 F CB 0.891 39.867 39.000 -0.039 0.000 1.067 181 F HN 0.644 nan 8.300 nan 0.000 0.564 182 S N 2.565 118.395 115.700 0.216 0.000 2.505 182 S HA 0.195 4.665 4.470 -0.001 0.000 0.216 182 S C -0.422 174.369 174.600 0.318 0.000 1.018 182 S CA 0.013 58.355 58.200 0.237 0.000 0.911 182 S CB -0.153 63.237 63.200 0.318 0.000 0.818 182 S HN 0.636 nan 8.310 nan 0.000 0.497 183 Y N -2.937 117.448 120.300 0.142 0.000 2.689 183 Y HA 0.683 5.233 4.550 -0.001 0.000 0.333 183 Y C 0.514 176.504 175.900 0.149 0.000 1.208 183 Y CA -1.540 56.635 58.100 0.125 0.000 1.055 183 Y CB 0.597 39.144 38.460 0.146 0.000 1.304 183 Y HN -0.264 nan 8.280 nan 0.000 0.455 184 V N 1.200 121.135 119.914 0.035 0.000 2.407 184 V HA -0.217 3.903 4.120 -0.001 0.000 0.248 184 V C 1.540 177.523 176.094 -0.186 0.000 1.055 184 V CA 2.239 64.499 62.300 -0.066 0.000 1.049 184 V CB -0.529 31.305 31.823 0.017 0.000 0.662 184 V HN 0.765 nan 8.190 nan 0.000 0.455 185 L N -0.098 120.890 121.223 -0.391 0.000 2.728 185 L HA 0.244 4.584 4.340 -0.001 0.000 0.235 185 L C 0.464 176.962 176.870 -0.620 0.000 1.197 185 L CA -0.318 54.323 54.840 -0.331 0.000 0.992 185 L CB -0.195 41.862 42.059 -0.003 0.000 1.263 185 L HN 0.246 nan 8.230 nan 0.000 0.484 186 D N 2.037 121.860 120.400 -0.963 0.000 2.419 186 D HA -0.074 4.565 4.640 -0.001 0.000 0.236 186 D C 0.364 176.541 176.300 -0.206 0.000 1.165 186 D CA 0.186 53.845 54.000 -0.569 0.000 0.882 186 D CB 0.834 41.434 40.800 -0.335 0.000 1.201 186 D HN -0.030 nan 8.370 nan 0.000 0.443 187 K N 3.310 123.637 120.400 -0.120 0.000 2.453 187 K HA 0.077 4.396 4.320 -0.001 0.000 0.280 187 K C -2.233 174.224 176.600 -0.237 0.000 1.045 187 K CA -0.992 55.234 56.287 -0.102 0.000 1.059 187 K CB 0.274 32.741 32.500 -0.054 0.000 0.901 187 K HN 0.184 nan 8.250 nan 0.000 0.475 188 P HA -0.020 nan 4.420 nan 0.000 0.266 188 P C -0.392 176.710 177.300 -0.329 0.000 1.195 188 P CA 0.006 62.944 63.100 -0.270 0.000 0.768 188 P CB 0.756 32.510 31.700 0.090 0.000 0.838 189 T N -2.182 112.037 114.554 -0.557 0.000 3.266 189 T HA 0.148 4.498 4.350 -0.001 0.000 0.278 189 T C 0.292 174.983 174.700 -0.015 0.000 1.010 189 T CA -0.378 61.566 62.100 -0.262 0.000 0.909 189 T CB -0.892 67.786 68.868 -0.316 0.000 1.122 189 T HN 0.163 nan 8.240 nan 0.000 0.536 190 T N 2.490 117.121 114.554 0.129 0.000 2.901 190 T HA 0.419 4.769 4.350 -0.001 0.000 0.301 190 T C 0.128 174.922 174.700 0.157 0.000 1.012 190 T CA -0.274 61.968 62.100 0.237 0.000 1.135 190 T CB 1.176 70.233 68.868 0.314 0.000 0.936 190 T HN 0.174 nan 8.240 nan 0.000 0.539 191 V N 3.907 123.896 119.914 0.125 0.000 2.435 191 V HA 0.316 4.435 4.120 -0.001 0.000 0.290 191 V C 0.562 176.681 176.094 0.042 0.000 1.030 191 V CA -0.772 61.563 62.300 0.058 0.000 0.881 191 V CB 1.791 33.611 31.823 -0.006 0.000 0.983 191 V HN 0.961 nan 8.190 nan 0.000 0.445 192 T N 4.260 118.812 114.554 -0.003 0.000 2.743 192 T HA 0.374 4.724 4.350 -0.001 0.000 0.293 192 T C -0.157 174.444 174.700 -0.165 0.000 0.945 192 T CA -0.154 61.837 62.100 -0.182 0.000 1.030 192 T CB 0.394 69.203 68.868 -0.098 0.000 0.912 192 T HN 0.731 nan 8.240 nan 0.000 0.483 193 c N 4.946 123.418 118.600 -0.213 0.000 2.595 193 c HA 0.593 5.163 4.570 -0.001 0.000 0.338 193 c C -2.205 171.800 174.090 -0.143 0.000 1.219 193 c CA -1.905 54.348 56.329 -0.127 0.000 1.811 193 c CB 1.348 43.833 42.510 -0.041 0.000 2.313 193 c HN 0.593 nan 8.230 nan 0.000 0.499 194 P HA 0.136 nan 4.420 nan 0.000 0.265 194 P C 0.048 177.301 177.300 -0.077 0.000 1.187 194 P CA 0.636 63.681 63.100 -0.092 0.000 0.766 194 P CB 0.240 31.885 31.700 -0.091 0.000 0.820 195 G N 1.536 110.306 108.800 -0.051 0.000 2.414 195 G HA2 0.184 4.143 3.960 -0.001 0.000 0.236 195 G HA3 0.184 4.143 3.960 -0.001 0.000 0.236 195 G C 0.190 175.075 174.900 -0.024 0.000 1.293 195 G CA 0.014 45.103 45.100 -0.017 0.000 0.869 195 G HN 0.561 nan 8.290 nan 0.000 0.556 196 S N -0.154 115.548 115.700 0.003 0.000 3.672 196 S HA -0.193 4.276 4.470 -0.001 0.000 0.319 196 S C 1.055 175.596 174.600 -0.099 0.000 1.151 196 S CA 0.728 58.916 58.200 -0.019 0.000 0.911 196 S CB -1.708 61.478 63.200 -0.022 0.000 0.939 196 S HN 0.934 nan 8.310 nan 0.000 0.524 197 S N 2.041 117.648 115.700 -0.154 0.000 2.596 197 S HA 0.404 4.874 4.470 -0.001 0.000 0.260 197 S C 0.634 174.871 174.600 -0.605 0.000 1.336 197 S CA -0.496 57.465 58.200 -0.399 0.000 0.993 197 S CB 0.378 63.249 63.200 -0.548 0.000 0.923 197 S HN 0.502 nan 8.310 nan 0.000 0.567 198 N N -0.315 117.915 118.700 -0.784 0.000 2.402 198 N HA 0.598 5.338 4.740 -0.001 0.000 0.294 198 N C -1.492 173.359 175.510 -1.098 0.000 1.203 198 N CA -0.337 52.253 53.050 -0.768 0.000 0.838 198 N CB 1.114 39.365 38.487 -0.394 0.000 1.306 198 N HN 0.512 nan 8.380 nan 0.000 0.510 199 Y N -0.668 119.315 120.300 -0.529 0.000 2.615 199 Y HA 0.492 5.042 4.550 -0.001 0.000 0.341 199 Y C -0.062 175.698 175.900 -0.234 0.000 1.089 199 Y CA -0.982 56.871 58.100 -0.412 0.000 1.049 199 Y CB 1.995 40.120 38.460 -0.559 0.000 1.296 199 Y HN 0.244 nan 8.280 nan 0.000 0.470 200 R N 1.003 121.570 120.500 0.111 0.000 2.575 200 R HA 0.783 5.122 4.340 -0.001 0.000 0.293 200 R C -2.339 174.037 176.300 0.128 0.000 0.983 200 R CA -0.655 55.486 56.100 0.068 0.000 0.887 200 R CB 1.675 31.980 30.300 0.009 0.000 1.184 200 R HN 0.567 nan 8.270 nan 0.000 0.445 201 V N 3.698 123.608 119.914 -0.006 0.000 2.347 201 V HA 0.371 4.490 4.120 -0.001 0.000 0.280 201 V C -0.366 175.527 176.094 -0.335 0.000 1.021 201 V CA -0.435 61.763 62.300 -0.170 0.000 0.847 201 V CB 1.760 33.374 31.823 -0.348 0.000 0.990 201 V HN 0.797 nan 8.190 nan 0.000 0.444 202 T N 5.931 120.327 114.554 -0.262 0.000 2.770 202 T HA 0.586 4.936 4.350 -0.001 0.000 0.283 202 T C -0.484 174.074 174.700 -0.237 0.000 0.988 202 T CA -0.188 61.772 62.100 -0.234 0.000 0.957 202 T CB 0.488 69.319 68.868 -0.062 0.000 0.930 202 T HN 0.246 nan 8.240 nan 0.000 0.443 203 F N 1.133 121.098 119.950 0.025 0.000 2.412 203 F HA 0.325 4.851 4.527 -0.001 0.000 0.348 203 F C 1.268 177.063 175.800 -0.009 0.000 1.102 203 F CA -1.300 56.707 58.000 0.011 0.000 1.196 203 F CB -0.001 38.992 39.000 -0.012 0.000 1.144 203 F HN 0.677 nan 8.300 nan 0.000 0.541 204 c N 3.545 122.271 118.600 0.210 0.000 4.067 204 c HA -0.137 4.433 4.570 -0.001 0.000 0.305 204 c C -0.766 173.377 174.090 0.089 0.000 1.305 204 c CA -0.596 55.808 56.329 0.125 0.000 2.111 204 c CB -2.274 40.256 42.510 0.034 0.000 1.339 204 c HN 0.702 nan 8.230 nan 0.000 0.668 205 P HA -0.070 nan 4.420 nan 0.000 0.220 205 P C 0.860 178.196 177.300 0.059 0.000 1.148 205 P CA 2.455 65.595 63.100 0.066 0.000 0.803 205 P CB 0.050 31.794 31.700 0.073 0.000 0.782 206 T N 0.000 114.598 114.554 0.074 0.000 3.816 206 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 206 T CA 0.000 62.138 62.100 0.063 0.000 1.349 206 T CB 0.000 68.908 68.868 0.067 0.000 0.612 206 T HN 0.000 nan 8.240 nan 0.000 0.658