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 2blu_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 0.081 0.000 0.836 1 A CB 0.000 19.099 19.000 0.166 0.000 0.831 2 T N -0.851 113.702 114.554 -0.002 0.000 2.829 2 T HA 0.768 5.117 4.350 -0.001 0.000 0.282 2 T C -0.849 173.827 174.700 -0.039 0.000 0.990 2 T CA -0.313 61.792 62.100 0.009 0.000 1.028 2 T CB 0.468 69.302 68.868 -0.056 0.000 0.951 2 T HN 0.577 nan 8.240 nan 0.000 0.460 3 F N 1.168 121.039 119.950 -0.132 0.000 2.445 3 F HA 0.403 4.930 4.527 -0.001 0.000 0.348 3 F C 0.439 176.130 175.800 -0.181 0.000 1.125 3 F CA -1.108 56.812 58.000 -0.134 0.000 0.983 3 F CB 1.863 40.726 39.000 -0.229 0.000 1.198 3 F HN 0.725 nan 8.300 nan 0.000 0.436 4 E N 4.741 124.940 120.200 -0.003 0.000 2.194 4 E HA 0.427 4.777 4.350 -0.001 0.000 0.284 4 E C -0.880 175.700 176.600 -0.034 0.000 1.035 4 E CA -0.253 56.126 56.400 -0.036 0.000 0.836 4 E CB 0.716 30.396 29.700 -0.034 0.000 1.070 4 E HN 0.550 nan 8.360 nan 0.000 0.401 5 I N 5.061 125.608 120.570 -0.038 0.000 2.339 5 I HA 0.251 4.421 4.170 -0.001 0.000 0.290 5 I C -0.748 175.381 176.117 0.020 0.000 0.994 5 I CA -0.917 60.355 61.300 -0.047 0.000 1.191 5 I CB 1.588 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 5.203 125.075 119.914 -0.069 0.000 2.487 6 V HA 0.308 4.427 4.120 -0.001 0.000 0.298 6 V C -0.204 175.914 176.094 0.041 0.000 1.028 6 V CA -0.743 61.556 62.300 -0.003 0.000 0.860 6 V CB 1.892 33.699 31.823 -0.026 0.000 0.991 6 V HN 0.663 nan 8.190 nan 0.000 0.427 7 N N 3.658 122.427 118.700 0.115 0.000 2.500 7 N HA 0.243 4.982 4.740 -0.001 0.000 0.236 7 N C 0.622 176.150 175.510 0.030 0.000 1.022 7 N CA -0.206 52.936 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 0.617 nan 8.380 nan 0.000 0.512 8 R N 2.296 122.812 120.500 0.028 0.000 2.317 8 R HA 0.240 4.579 4.340 -0.001 0.000 0.208 8 R C -0.163 176.094 176.300 -0.072 0.000 0.914 8 R CA -0.226 55.865 56.100 -0.015 0.000 1.060 8 R CB -0.190 30.114 30.300 0.006 0.000 1.015 8 R HN 0.517 nan 8.270 nan 0.000 0.498 9 c N 0.577 119.078 118.600 -0.164 0.000 2.700 9 c HA 0.026 4.595 4.570 -0.001 0.000 0.397 9 c C 2.156 176.038 174.090 -0.347 0.000 1.301 9 c CA -0.215 55.870 56.329 -0.406 0.000 2.219 9 c CB 1.362 43.241 42.510 -1.050 0.000 2.699 9 c HN 0.554 nan 8.230 nan 0.000 0.669 10 S N -0.052 115.475 115.700 -0.287 0.000 2.561 10 S HA -0.006 4.464 4.470 -0.001 0.000 0.225 10 S C 0.024 174.607 174.600 -0.028 0.000 0.977 10 S CA 0.337 58.484 58.200 -0.089 0.000 0.926 10 S CB -0.465 62.757 63.200 0.035 0.000 0.769 10 S HN 0.819 nan 8.310 nan 0.000 0.533 11 Y N -0.355 119.945 120.300 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 -1.539 56.551 58.100 -0.016 0.000 1.089 11 Y CB 0.051 38.517 38.460 0.011 0.000 1.241 11 Y HN -0.227 nan 8.280 nan 0.000 0.468 12 T N 2.939 117.517 114.554 0.041 0.000 2.930 12 T HA 0.422 4.772 4.350 -0.001 0.000 0.306 12 T C -0.033 174.581 174.700 -0.143 0.000 1.045 12 T CA -0.246 61.728 62.100 -0.210 0.000 1.134 12 T CB 0.456 69.072 68.868 -0.419 0.000 0.961 12 T HN 0.802 nan 8.240 nan 0.000 0.545 13 V N 0.016 119.741 119.914 -0.315 0.000 3.001 13 V HA 0.683 4.803 4.120 -0.001 0.000 0.314 13 V C -1.307 174.565 176.094 -0.371 0.000 1.099 13 V CA -1.331 60.868 62.300 -0.168 0.000 0.989 13 V CB 2.215 33.900 31.823 -0.230 0.000 1.040 13 V HN 0.904 nan 8.190 nan 0.000 0.434 14 W N 2.145 123.386 121.300 -0.099 0.000 2.299 14 W HA 0.733 5.392 4.660 -0.001 0.000 0.319 14 W C 0.375 176.804 176.519 -0.150 0.000 1.008 14 W CA -0.354 56.935 57.345 -0.093 0.000 1.384 14 W CB 1.768 31.236 29.460 0.013 0.000 1.220 14 W HN 1.035 nan 8.180 nan 0.000 0.402 15 A N 2.883 125.714 122.820 0.020 0.000 2.425 15 A HA 0.673 4.993 4.320 -0.001 0.000 0.242 15 A C -0.109 177.439 177.584 -0.059 0.000 1.077 15 A CA 0.101 52.187 52.037 0.083 0.000 0.781 15 A CB 0.520 19.766 19.000 0.410 0.000 1.020 15 A HN 0.679 nan 8.150 nan 0.000 0.494 16 A N 0.026 122.638 122.820 -0.346 0.000 2.515 16 A HA 0.841 5.161 4.320 -0.001 0.000 0.298 16 A C -0.442 176.763 177.584 -0.632 0.000 1.059 16 A CA 0.057 51.671 52.037 -0.705 0.000 0.698 16 A CB 1.504 19.491 19.000 -1.689 0.000 1.289 16 A HN 2.506 nan 8.150 nan 0.000 0.404 17 A N 0.654 123.272 122.820 -0.337 0.000 2.429 17 A HA 0.845 5.164 4.320 -0.001 0.000 0.289 17 A C -0.565 177.066 177.584 0.078 0.000 1.043 17 A CA 0.183 52.180 52.037 -0.066 0.000 0.722 17 A CB 1.239 20.188 19.000 -0.084 0.000 1.243 17 A HN 2.054 nan 8.150 nan 0.000 0.415 18 S N 0.931 116.802 115.700 0.284 0.000 2.570 18 S HA 0.591 5.061 4.470 -0.001 0.000 0.270 18 S C -0.211 174.510 174.600 0.200 0.000 1.149 18 S CA -0.067 58.272 58.200 0.230 0.000 0.837 18 S CB 1.309 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 1.303 121.700 120.400 -0.005 0.000 2.455 19 K HA 0.545 4.865 4.320 -0.001 0.000 0.206 19 K C 1.083 177.489 176.600 -0.324 0.000 1.027 19 K CA 0.222 56.497 56.287 -0.020 0.000 1.113 19 K CB 0.395 32.893 32.500 -0.005 0.000 0.850 19 K HN 1.123 nan 8.250 nan 0.000 0.503 20 G N 2.479 110.725 108.800 -0.922 0.000 2.399 20 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.216 20 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.216 20 G C 0.484 175.050 174.900 -0.556 0.000 1.096 20 G CA 0.336 44.620 45.100 -1.361 0.000 0.650 20 G HN 0.554 nan 8.290 nan 0.000 0.512 21 D N 0.720 120.934 120.400 -0.310 0.000 2.469 21 D HA 0.665 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 1.084 54.983 54.000 -0.169 0.000 0.832 21 D CB 0.343 41.077 40.800 -0.110 0.000 1.008 21 D HN 1.583 nan 8.370 nan 0.000 0.506 22 A N -0.186 122.561 122.820 -0.120 0.000 2.599 22 A HA 0.678 4.997 4.320 -0.001 0.000 0.294 22 A C -0.929 176.629 177.584 -0.044 0.000 1.055 22 A CA -0.499 51.500 52.037 -0.063 0.000 0.683 22 A CB 0.753 19.730 19.000 -0.039 0.000 1.278 22 A HN 0.373 nan 8.150 nan 0.000 0.412 23 A N 0.627 123.440 122.820 -0.012 0.000 2.425 23 A HA 0.578 4.898 4.320 -0.001 0.000 0.242 23 A C -0.124 177.469 177.584 0.015 0.000 1.077 23 A CA 0.114 52.159 52.037 0.013 0.000 0.781 23 A CB -0.239 18.773 19.000 0.020 0.000 1.020 23 A HN 0.986 nan 8.150 nan 0.000 0.494 24 L N 2.402 123.638 121.223 0.023 0.000 2.282 24 L HA 0.295 4.635 4.340 -0.001 0.000 0.288 24 L C 0.883 177.745 176.870 -0.014 0.000 1.033 24 L CA -0.378 54.464 54.840 0.003 0.000 0.807 24 L CB 0.753 42.810 42.059 -0.002 0.000 1.209 24 L HN 1.082 nan 8.230 nan 0.000 0.423 25 D N 2.528 122.920 120.400 -0.014 0.000 3.321 25 D HA -0.338 4.302 4.640 -0.001 0.000 0.178 25 D C 1.064 177.404 176.300 0.067 0.000 1.208 25 D CA 1.669 55.671 54.000 0.003 0.000 1.074 25 D CB 0.035 40.784 40.800 -0.084 0.000 0.560 25 D HN 0.689 nan 8.370 nan 0.000 0.618 26 A N 0.104 123.020 122.820 0.161 0.000 2.168 26 A HA 0.356 4.675 4.320 -0.001 0.000 0.215 26 A C 1.965 179.637 177.584 0.147 0.000 1.152 26 A CA 2.446 54.587 52.037 0.173 0.000 0.716 26 A CB -0.508 18.643 19.000 0.252 0.000 0.794 26 A HN 1.655 nan 8.150 nan 0.000 0.465 27 G N -2.507 106.398 108.800 0.175 0.000 2.320 27 G HA2 0.134 4.093 3.960 -0.001 0.000 0.242 27 G HA3 0.134 4.093 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 0.399 45.560 45.100 0.101 0.000 0.620 27 G HN 2.083 nan 8.290 nan 0.000 0.517 28 G N -1.362 107.524 108.800 0.144 0.000 2.579 28 G HA2 0.741 4.700 3.960 -0.001 0.000 0.292 28 G HA3 0.741 4.700 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 0.324 45.407 45.100 -0.028 0.000 0.813 28 G HN 0.750 nan 8.290 nan 0.000 0.515 29 R N -0.264 119.899 120.500 -0.563 0.000 2.687 29 R HA 0.284 4.624 4.340 -0.001 0.000 0.265 29 R C -1.154 174.863 176.300 -0.472 0.000 1.048 29 R CA -0.737 54.905 56.100 -0.764 0.000 0.884 29 R CB 1.883 31.149 30.300 -1.724 0.000 1.258 29 R HN 0.697 nan 8.270 nan 0.000 0.469 30 Q N 2.504 122.058 119.800 -0.410 0.000 2.332 30 Q HA 0.250 4.590 4.340 -0.001 0.000 0.263 30 Q C -1.243 174.448 176.000 -0.516 0.000 0.979 30 Q CA 0.078 55.499 55.803 -0.637 0.000 0.885 30 Q CB 0.655 29.071 28.738 -0.537 0.000 1.218 30 Q HN 0.282 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 -0.567 176.114 176.870 -0.314 0.000 0.995 31 L CA -0.500 54.168 54.840 -0.287 0.000 0.864 31 L CB 1.342 43.349 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 4.753 4.740 -0.001 0.000 0.236 32 N C 0.355 175.781 175.510 -0.141 0.000 1.296 32 N CA -0.112 52.811 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 -0.385 115.244 115.700 -0.119 0.000 2.546 33 S HA 0.263 4.733 4.470 -0.001 0.000 0.290 33 S C 1.269 175.830 174.600 -0.064 0.000 1.262 33 S CA 0.750 58.892 58.200 -0.097 0.000 1.083 33 S CB -0.881 62.271 63.200 -0.081 0.000 0.859 33 S HN 0.749 nan 8.310 nan 0.000 0.495 34 G N 3.734 112.504 108.800 -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 0.180 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 0.726 120.911 120.200 -0.024 0.000 2.390 35 E HA 0.526 4.875 4.350 -0.001 0.000 0.261 35 E C -0.266 176.354 176.600 0.032 0.000 1.076 35 E CA 0.361 56.755 56.400 -0.010 0.000 0.905 35 E CB 0.928 30.602 29.700 -0.043 0.000 0.984 35 E HN 0.216 nan 8.360 nan 0.000 0.427 36 S N 1.410 117.143 115.700 0.055 0.000 2.500 36 S HA 0.398 4.868 4.470 -0.001 0.000 0.301 36 S C -1.606 173.107 174.600 0.187 0.000 1.092 36 S CA -0.785 57.472 58.200 0.096 0.000 1.030 36 S CB 0.960 64.192 63.200 0.054 0.000 1.031 36 S HN 0.481 nan 8.310 nan 0.000 0.483 37 W N 3.010 124.299 121.300 -0.018 0.000 2.647 37 W HA 0.527 5.187 4.660 -0.001 0.000 0.328 37 W C -1.193 175.325 176.519 -0.002 0.000 1.018 37 W CA -0.592 56.744 57.345 -0.015 0.000 1.245 37 W CB 0.940 30.389 29.460 -0.019 0.000 1.356 37 W HN 0.469 nan 8.180 nan 0.000 0.443 38 T N 7.717 122.211 114.554 -0.101 0.000 2.749 38 T HA 0.527 4.876 4.350 -0.001 0.000 0.287 38 T C 0.090 174.519 174.700 -0.452 0.000 0.970 38 T CA -0.351 61.608 62.100 -0.236 0.000 0.980 38 T CB 0.333 69.151 68.868 -0.083 0.000 0.924 38 T HN 0.411 nan 8.240 nan 0.000 0.456 39 I N 0.929 121.190 120.570 -0.515 0.000 2.750 39 I HA 0.702 4.872 4.170 -0.001 0.000 0.308 39 I C -0.685 175.327 176.117 -0.176 0.000 1.016 39 I CA -1.158 59.858 61.300 -0.473 0.000 1.098 39 I CB 1.784 39.341 38.000 -0.738 0.000 1.279 39 I HN 0.314 nan 8.210 nan 0.000 0.454 40 N N 2.915 121.545 118.700 -0.117 0.000 2.392 40 N HA 0.574 5.313 4.740 -0.001 0.000 0.283 40 N C -1.326 174.176 175.510 -0.014 0.000 1.003 40 N CA -0.542 52.494 53.050 -0.023 0.000 0.892 40 N CB 2.318 40.797 38.487 -0.014 0.000 1.193 40 N HN 0.415 nan 8.380 nan 0.000 0.487 41 V N 1.387 121.333 119.914 0.052 0.000 2.417 41 V HA 0.235 4.354 4.120 -0.001 0.000 0.291 41 V C 0.309 176.462 176.094 0.100 0.000 1.024 41 V CA -0.851 61.480 62.300 0.052 0.000 0.861 41 V CB 1.469 33.299 31.823 0.013 0.000 0.985 41 V HN 0.664 nan 8.190 nan 0.000 0.436 42 E N 5.946 126.192 120.200 0.077 0.000 2.452 42 E HA 0.096 4.446 4.350 -0.001 0.000 0.261 42 E C -2.299 174.360 176.600 0.097 0.000 0.987 42 E CA -1.262 55.181 56.400 0.071 0.000 0.926 42 E CB 0.820 30.551 29.700 0.052 0.000 0.934 42 E HN 0.418 nan 8.360 nan 0.000 0.452 43 P HA 0.014 nan 4.420 nan 0.000 0.267 43 P C 0.256 177.603 177.300 0.077 0.000 1.200 43 P CA 1.018 64.169 63.100 0.085 0.000 0.772 43 P CB 0.556 32.288 31.700 0.054 0.000 0.855 44 G N 0.859 109.711 108.800 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 0.328 175.279 174.900 0.084 0.000 0.977 44 G CA 0.182 45.320 45.100 0.064 0.000 0.641 44 G HN 0.619 nan 8.290 nan 0.000 0.533 45 T N 1.363 115.994 114.554 0.130 0.000 2.829 45 T HA 0.356 4.705 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 0.421 62.602 62.100 0.135 0.000 1.168 45 T CB 0.777 69.764 68.868 0.199 0.000 0.911 45 T HN 0.377 nan 8.240 nan 0.000 0.535 46 N N 1.686 120.430 118.700 0.073 0.000 2.372 46 N HA 0.458 5.197 4.740 -0.001 0.000 0.291 46 N C 0.656 176.171 175.510 0.007 0.000 1.024 46 N CA 0.302 53.382 53.050 0.050 0.000 0.873 46 N CB 1.205 39.712 38.487 0.032 0.000 1.206 46 N HN 0.850 nan 8.380 nan 0.000 0.486 47 G N 1.733 110.511 108.800 -0.036 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 -0.123 0.000 1.055 47 G CA 0.114 45.169 45.100 -0.076 0.000 0.851 47 G HN 0.821 nan 8.290 nan 0.000 0.500 48 G N -0.684 107.871 108.800 -0.408 0.000 2.476 48 G HA2 0.624 4.583 3.960 -0.001 0.000 0.269 48 G HA3 0.624 4.583 3.960 -0.001 0.000 0.269 48 G C -0.107 174.180 174.900 -1.022 0.000 1.195 48 G CA -0.428 44.252 45.100 -0.700 0.000 0.843 48 G HN 0.487 nan 8.290 nan 0.000 0.545 49 K N 0.420 120.570 120.400 -0.416 0.000 2.502 49 K HA 0.500 4.820 4.320 -0.001 0.000 0.257 49 K C -1.265 175.515 176.600 0.299 0.000 0.938 49 K CA -0.661 55.551 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 0.343 nan 8.250 nan 0.000 0.434 50 I N 1.932 122.699 120.570 0.329 0.000 2.509 50 I HA 0.563 4.733 4.170 -0.001 0.000 0.293 50 I C -1.215 175.184 176.117 0.471 0.000 1.020 50 I CA -0.623 60.857 61.300 0.300 0.000 1.088 50 I CB 1.300 39.340 38.000 0.066 0.000 1.267 50 I HN 0.736 nan 8.210 nan 0.000 0.430 51 W N 4.787 126.197 121.300 0.182 0.000 3.075 51 W HA 0.876 5.536 4.660 -0.001 0.000 0.334 51 W C -1.608 175.013 176.519 0.169 0.000 1.243 51 W CA -1.094 56.363 57.345 0.187 0.000 1.170 51 W CB 0.825 30.327 29.460 0.071 0.000 1.452 51 W HN 0.538 nan 8.180 nan 0.000 0.572 52 A N 2.109 124.960 122.820 0.052 0.000 2.303 52 A HA 0.898 5.217 4.320 -0.001 0.000 0.317 52 A C -0.591 176.998 177.584 0.010 0.000 1.149 52 A CA -1.035 50.782 52.037 -0.366 0.000 0.822 52 A CB 0.785 19.220 19.000 -0.942 0.000 1.131 52 A HN 0.702 nan 8.150 nan 0.000 0.493 53 R N 0.304 120.823 120.500 0.030 0.000 2.670 53 R HA 0.626 4.965 4.340 -0.001 0.000 0.289 53 R C -0.589 175.837 176.300 0.210 0.000 0.965 53 R CA -0.431 55.767 56.100 0.163 0.000 0.899 53 R CB 2.136 32.553 30.300 0.195 0.000 1.173 53 R HN 0.850 nan 8.270 nan 0.000 0.456 54 T N -1.802 112.832 114.554 0.134 0.000 2.932 54 T HA 0.268 4.617 4.350 -0.001 0.000 0.289 54 T C -0.439 174.267 174.700 0.011 0.000 1.039 54 T CA -0.911 61.274 62.100 0.142 0.000 1.024 54 T CB 1.278 70.162 68.868 0.027 0.000 1.090 54 T HN 0.624 nan 8.240 nan 0.000 0.496 55 D N -0.099 120.318 120.400 0.028 0.000 2.737 55 D HA -0.134 4.506 4.640 -0.001 0.000 0.238 55 D C -0.288 175.731 176.300 -0.468 0.000 1.157 55 D CA 0.291 54.198 54.000 -0.155 0.000 0.694 55 D CB -1.903 38.865 40.800 -0.052 0.000 1.021 55 D HN 0.726 nan 8.370 nan 0.000 0.420 56 c N 0.624 118.586 118.600 -1.062 0.000 2.364 56 c HA 0.644 5.213 4.570 -0.001 0.000 0.356 56 c C 0.293 173.375 174.090 -1.680 0.000 1.201 56 c CA -0.648 54.815 56.329 -1.444 0.000 2.227 56 c CB 0.611 41.870 42.510 -2.085 0.000 2.387 56 c HN 0.294 nan 8.230 nan 0.000 0.546 57 Y N 0.545 120.240 120.300 -1.009 0.000 2.373 57 Y HA 0.637 5.187 4.550 -0.001 0.000 0.336 57 Y C -0.422 174.942 175.900 -0.893 0.000 0.979 57 Y CA -0.484 57.212 58.100 -0.673 0.000 1.080 57 Y CB 1.005 39.240 38.460 -0.376 0.000 1.190 57 Y HN 0.521 nan 8.280 nan 0.000 0.446 58 F N 2.142 122.053 119.950 -0.066 0.000 2.540 58 F HA 0.341 4.867 4.527 -0.001 0.000 0.317 58 F C 0.028 175.834 175.800 0.011 0.000 1.104 58 F CA -1.398 56.575 58.000 -0.045 0.000 0.913 58 F CB 1.428 40.381 39.000 -0.077 0.000 1.170 58 F HN 0.506 nan 8.300 nan 0.000 0.450 59 D N 0.096 120.612 120.400 0.193 0.000 2.414 59 D HA 0.057 4.697 4.640 -0.001 0.000 0.259 59 D C 0.554 176.918 176.300 0.107 0.000 1.269 59 D CA -0.234 53.837 54.000 0.117 0.000 1.028 59 D CB 0.515 41.360 40.800 0.074 0.000 1.093 59 D HN 0.396 nan 8.370 nan 0.000 0.545 60 D N -1.248 119.193 120.400 0.067 0.000 2.263 60 D HA -0.129 4.510 4.640 -0.001 0.000 0.208 60 D C 1.603 177.921 176.300 0.031 0.000 0.971 60 D CA 1.460 55.487 54.000 0.046 0.000 0.867 60 D CB -0.323 40.496 40.800 0.032 0.000 0.929 60 D HN 0.463 nan 8.370 nan 0.000 0.492 61 S N -0.986 114.734 115.700 0.034 0.000 2.575 61 S HA 0.276 4.746 4.470 -0.001 0.000 0.215 61 S C 1.596 176.201 174.600 0.008 0.000 0.966 61 S CA 0.512 58.723 58.200 0.018 0.000 0.911 61 S CB 0.301 63.513 63.200 0.021 0.000 0.780 61 S HN 0.264 nan 8.310 nan 0.000 0.514 62 G N 0.237 109.051 108.800 0.023 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 -0.077 174.845 174.900 0.037 0.000 1.015 62 G CA 0.061 45.128 45.100 -0.054 0.000 0.716 62 G HN 0.647 nan 8.290 nan 0.000 0.508 63 S N -0.631 115.175 115.700 0.176 0.000 2.482 63 S HA 0.922 5.392 4.470 -0.001 0.000 0.303 63 S C 0.726 175.491 174.600 0.275 0.000 1.091 63 S CA 0.386 58.716 58.200 0.218 0.000 1.057 63 S CB 2.160 65.420 63.200 0.100 0.000 1.031 63 S HN 1.716 nan 8.310 nan 0.000 0.485 64 G N 1.502 110.434 108.800 0.220 0.000 2.586 64 G HA2 0.521 4.480 3.960 -0.001 0.000 0.105 64 G HA3 0.521 4.480 3.960 -0.001 0.000 0.105 64 G C -1.789 173.017 174.900 -0.156 0.000 1.129 64 G CA -0.308 44.756 45.100 -0.061 0.000 1.127 64 G HN 0.732 nan 8.290 nan 0.000 0.532 65 I N -0.625 119.705 120.570 -0.400 0.000 2.842 65 I HA 0.589 4.758 4.170 -0.001 0.000 0.297 65 I C -1.356 174.511 176.117 -0.416 0.000 1.380 65 I CA -0.691 60.449 61.300 -0.268 0.000 1.018 65 I CB 1.914 39.828 38.000 -0.143 0.000 1.311 65 I HN 0.714 nan 8.210 nan 0.000 0.439 66 c N 4.925 123.372 118.600 -0.254 0.000 2.614 66 c HA 0.442 5.011 4.570 -0.001 0.000 0.320 66 c C 1.278 175.305 174.090 -0.104 0.000 1.200 66 c CA -0.710 55.475 56.329 -0.240 0.000 1.700 66 c CB 2.006 44.425 42.510 -0.152 0.000 2.275 66 c HN 0.829 nan 8.230 nan 0.000 0.492 67 K N 0.309 120.658 120.400 -0.086 0.000 2.228 67 K HA -0.004 4.316 4.320 -0.001 0.000 0.202 67 K C 0.755 177.349 176.600 -0.011 0.000 1.051 67 K CA 1.111 57.375 56.287 -0.038 0.000 0.960 67 K CB 0.021 32.503 32.500 -0.031 0.000 0.743 67 K HN 0.900 nan 8.250 nan 0.000 0.458 68 T N -3.606 110.953 114.554 0.009 0.000 2.876 68 T HA 0.502 4.852 4.350 -0.001 0.000 0.289 68 T C 0.677 175.442 174.700 0.109 0.000 1.014 68 T CA -0.224 61.903 62.100 0.045 0.000 0.986 68 T CB 1.964 70.859 68.868 0.045 0.000 1.021 68 T HN 0.277 nan 8.240 nan 0.000 0.458 69 G N 1.694 110.574 108.800 0.134 0.000 2.155 69 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.257 69 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.257 69 G C -0.075 175.045 174.900 0.367 0.000 0.983 69 G CA 0.177 45.451 45.100 0.290 0.000 0.676 69 G HN 1.116 nan 8.290 nan 0.000 0.528 70 D N 0.358 120.872 120.400 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 0.375 54.481 54.000 0.177 0.000 0.873 70 D CB 0.285 41.129 40.800 0.074 0.000 1.183 70 D HN 0.781 nan 8.370 nan 0.000 0.458 71 c N 2.374 121.126 118.600 0.253 0.000 2.439 71 c HA 0.781 5.350 4.570 -0.001 0.000 0.298 71 c C 1.217 175.397 174.090 0.150 0.000 1.094 71 c CA -0.328 56.146 56.329 0.242 0.000 1.609 71 c CB -0.423 42.302 42.510 0.358 0.000 1.723 71 c HN 0.748 nan 8.230 nan 0.000 0.423 72 G N 1.442 110.305 108.800 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 1.211 176.160 174.900 0.080 0.000 1.012 72 G CA 0.794 45.938 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 0.107 0.000 2.155 73 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.257 73 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.257 73 G C 0.356 175.397 174.900 0.235 0.000 0.983 73 G CA 0.682 45.863 45.100 0.134 0.000 0.676 73 G HN 1.372 nan 8.290 nan 0.000 0.528 74 L N -0.259 121.074 121.223 0.185 0.000 2.325 74 L HA 0.529 4.869 4.340 -0.001 0.000 0.279 74 L C 1.751 178.561 176.870 -0.101 0.000 1.054 74 L CA -1.080 53.804 54.840 0.073 0.000 0.804 74 L CB 1.252 43.321 42.059 0.017 0.000 1.200 74 L HN 0.090 nan 8.230 nan 0.000 0.436 75 L N 2.597 123.466 121.223 -0.591 0.000 2.017 75 L HA -0.030 4.310 4.340 -0.001 0.000 0.208 75 L C 1.207 177.843 176.870 -0.389 0.000 1.073 75 L CA 1.693 55.917 54.840 -1.027 0.000 0.745 75 L CB -0.232 41.171 42.059 -1.094 0.000 0.894 75 L HN 0.480 nan 8.230 nan 0.000 0.432 76 R N 0.125 120.483 120.500 -0.236 0.000 2.408 76 R HA 0.233 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 -0.563 55.471 56.100 -0.111 0.000 1.115 76 R CB -0.229 30.023 30.300 -0.080 0.000 1.127 76 R HN 0.266 nan 8.270 nan 0.000 0.523 77 c N 2.465 121.053 118.600 -0.021 0.000 2.634 77 c HA 0.038 4.608 4.570 -0.001 0.000 0.418 77 c C 1.605 175.726 174.090 0.052 0.000 1.373 77 c CA -0.019 56.340 56.329 0.051 0.000 1.756 77 c CB 0.002 42.572 42.510 0.099 0.000 2.589 77 c HN 0.777 nan 8.230 nan 0.000 0.602 78 K N 1.195 121.623 120.400 0.047 0.000 2.367 78 K HA 0.164 4.483 4.320 -0.001 0.000 0.195 78 K C 0.746 177.327 176.600 -0.032 0.000 1.060 78 K CA 0.288 56.580 56.287 0.007 0.000 1.022 78 K CB 0.345 32.840 32.500 -0.008 0.000 0.894 78 K HN 0.582 nan 8.250 nan 0.000 0.540 79 R N -0.142 120.364 120.500 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 0.370 30.638 30.300 -0.053 0.000 1.215 79 R HN -0.172 nan 8.270 nan 0.000 0.480 80 F N 0.074 120.039 119.950 0.025 0.000 2.440 80 F HA 0.340 4.867 4.527 -0.001 0.000 0.323 80 F C 1.610 177.292 175.800 -0.196 0.000 1.192 80 F CA 0.094 57.966 58.000 -0.212 0.000 1.252 80 F CB 0.147 38.947 39.000 -0.332 0.000 1.214 80 F HN 0.528 nan 8.300 nan 0.000 0.578 81 G N 0.426 109.014 108.800 -0.353 0.000 2.451 81 G HA2 0.424 4.383 3.960 -0.001 0.000 0.303 81 G HA3 0.424 4.383 3.960 -0.001 0.000 0.303 81 G C -0.775 174.031 174.900 -0.157 0.000 1.166 81 G CA -0.966 44.066 45.100 -0.113 0.000 0.884 81 G HN 0.618 nan 8.290 nan 0.000 0.514 82 R N 1.467 121.956 120.500 -0.020 0.000 2.401 82 R HA 0.231 4.571 4.340 -0.001 0.000 0.299 82 R C -2.193 174.068 176.300 -0.065 0.000 1.064 82 R CA -1.002 55.076 56.100 -0.036 0.000 1.000 82 R CB 0.444 30.747 30.300 0.005 0.000 0.973 82 R HN 0.216 nan 8.270 nan 0.000 0.438 83 P HA 0.031 nan 4.420 nan 0.000 0.269 83 P C -2.521 174.760 177.300 -0.032 0.000 1.217 83 P CA -0.855 62.199 63.100 -0.077 0.000 0.783 83 P CB 0.288 31.939 31.700 -0.082 0.000 0.898 84 P HA 0.179 nan 4.420 nan 0.000 0.285 84 P C -1.060 176.238 177.300 -0.002 0.000 1.259 84 P CA -0.110 62.998 63.100 0.013 0.000 0.794 84 P CB 0.614 32.365 31.700 0.085 0.000 0.940 85 T N -1.482 113.045 114.554 -0.046 0.000 3.031 85 T HA 0.311 4.661 4.350 -0.001 0.000 0.305 85 T C -0.174 174.494 174.700 -0.054 0.000 0.985 85 T CA -0.611 61.451 62.100 -0.063 0.000 1.008 85 T CB 0.005 68.732 68.868 -0.235 0.000 1.005 85 T HN 0.186 nan 8.240 nan 0.000 0.444 86 T N 4.683 119.204 114.554 -0.055 0.000 2.888 86 T HA 0.389 4.739 4.350 -0.001 0.000 0.301 86 T C 0.093 174.832 174.700 0.066 0.000 1.001 86 T CA -0.314 61.775 62.100 -0.019 0.000 1.147 86 T CB 0.039 68.803 68.868 -0.174 0.000 0.931 86 T HN 0.541 nan 8.240 nan 0.000 0.541 87 L N 2.428 123.687 121.223 0.060 0.000 2.333 87 L HA 0.623 4.963 4.340 -0.001 0.000 0.280 87 L C 0.284 177.212 176.870 0.096 0.000 1.004 87 L CA -1.183 53.685 54.840 0.047 0.000 0.820 87 L CB 1.498 43.495 42.059 -0.103 0.000 1.247 87 L HN 0.692 nan 8.230 nan 0.000 0.416 88 A N 3.755 126.626 122.820 0.085 0.000 2.269 88 A HA 0.571 4.891 4.320 -0.001 0.000 0.302 88 A C -0.329 177.299 177.584 0.073 0.000 1.266 88 A CA -0.349 51.685 52.037 -0.005 0.000 0.894 88 A CB 0.232 18.950 19.000 -0.470 0.000 1.147 88 A HN 0.758 nan 8.150 nan 0.000 0.537 89 E N 1.323 121.675 120.200 0.255 0.000 2.238 89 E HA 0.672 5.022 4.350 -0.001 0.000 0.267 89 E C -1.425 175.369 176.600 0.323 0.000 0.887 89 E CA -0.433 56.008 56.400 0.068 0.000 0.769 89 E CB 2.133 31.811 29.700 -0.036 0.000 1.187 89 E HN 0.641 nan 8.360 nan 0.000 0.416 90 F N -1.606 118.445 119.950 0.169 0.000 2.665 90 F HA 0.612 5.139 4.527 -0.001 0.000 0.308 90 F C -0.939 174.952 175.800 0.152 0.000 1.112 90 F CA -0.934 57.186 58.000 0.200 0.000 0.972 90 F CB 1.499 40.667 39.000 0.280 0.000 1.295 90 F HN 0.109 nan 8.300 nan 0.000 0.440 91 S N 3.090 118.992 115.700 0.337 0.000 2.594 91 S HA 0.759 5.229 4.470 -0.001 0.000 0.296 91 S C -0.949 173.856 174.600 0.343 0.000 1.124 91 S CA -0.697 57.673 58.200 0.282 0.000 1.011 91 S CB 1.386 64.703 63.200 0.194 0.000 1.016 91 S HN 0.627 nan 8.310 nan 0.000 0.485 92 L N 2.845 124.249 121.223 0.302 0.000 2.325 92 L HA 0.563 4.903 4.340 -0.001 0.000 0.278 92 L C 0.149 177.122 176.870 0.171 0.000 1.023 92 L CA -0.953 54.042 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 1.815 120.594 118.700 0.131 0.000 2.725 93 N HA -0.161 4.578 4.740 -0.001 0.000 0.251 93 N C -0.687 174.850 175.510 0.045 0.000 1.031 93 N CA 0.513 53.607 53.050 0.074 0.000 0.720 93 N CB -0.652 37.864 38.487 0.049 0.000 0.930 93 N HN 0.623 nan 8.380 nan 0.000 0.543 94 Q N 0.343 120.221 119.800 0.131 0.000 2.421 94 Q HA 0.178 4.518 4.340 -0.001 0.000 0.242 94 Q C 0.095 176.222 176.000 0.211 0.000 1.024 94 Q CA -0.475 55.393 55.803 0.109 0.000 0.891 94 Q CB 0.063 28.983 28.738 0.303 0.000 1.222 94 Q HN 0.320 nan 8.270 nan 0.000 0.483 95 Y N 0.999 121.375 120.300 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 1.165 59.325 58.100 0.101 0.000 1.171 95 Y CB -1.999 36.518 38.460 0.095 0.000 1.331 95 Y HN 0.938 nan 8.280 nan 0.000 0.534 96 G N -1.946 106.938 108.800 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 0.202 175.135 174.900 0.055 0.000 0.984 96 G CA 0.177 45.331 45.100 0.091 0.000 0.633 96 G HN 0.277 nan 8.290 nan 0.000 0.525 97 K N 0.396 120.837 120.400 0.068 0.000 2.444 97 K HA 0.635 4.955 4.320 -0.001 0.000 0.252 97 K C -1.317 175.213 176.600 -0.117 0.000 0.993 97 K CA -0.789 55.449 56.287 -0.083 0.000 0.847 97 K CB 1.724 34.096 32.500 -0.212 0.000 1.340 97 K HN 0.082 nan 8.250 nan 0.000 0.446 98 D N 0.451 120.711 120.400 -0.233 0.000 2.228 98 D HA 0.416 5.056 4.640 -0.001 0.000 0.247 98 D C -0.825 175.214 176.300 -0.436 0.000 0.995 98 D CA -0.060 53.875 54.000 -0.109 0.000 0.903 98 D CB 0.811 41.668 40.800 0.095 0.000 1.205 98 D HN 0.224 nan 8.370 nan 0.000 0.459 99 Y N 0.358 120.737 120.300 0.132 0.000 2.373 99 Y HA 0.446 4.996 4.550 -0.001 0.000 0.336 99 Y C 0.048 176.013 175.900 0.109 0.000 0.979 99 Y CA -1.008 57.155 58.100 0.105 0.000 1.080 99 Y CB 1.399 39.922 38.460 0.105 0.000 1.190 99 Y HN 0.210 nan 8.280 nan 0.000 0.446 100 I N 0.226 120.886 120.570 0.150 0.000 2.785 100 I HA 0.953 5.122 4.170 -0.001 0.000 0.302 100 I C -1.492 174.716 176.117 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 -0.469 0.000 1.236 100 I HN 0.642 nan 8.210 nan 0.000 0.429 101 D N 3.595 124.169 120.400 0.290 0.000 2.639 101 D HA 0.592 5.232 4.640 -0.001 0.000 0.271 101 D C -1.316 175.234 176.300 0.417 0.000 1.254 101 D CA -0.652 53.546 54.000 0.330 0.000 0.810 101 D CB 1.739 42.806 40.800 0.445 0.000 1.351 101 D HN 0.607 nan 8.370 nan 0.000 0.427 102 I N 0.356 121.145 120.570 0.364 0.000 2.493 102 I HA 0.549 4.719 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 60.680 61.300 0.320 0.000 1.137 102 I CB 1.945 40.119 38.000 0.290 0.000 1.310 102 I HN 0.405 nan 8.210 nan 0.000 0.445 103 S N 3.452 119.280 115.700 0.213 0.000 2.521 103 S HA 0.434 4.903 4.470 -0.001 0.000 0.295 103 S C -0.186 174.473 174.600 0.100 0.000 1.098 103 S CA -0.651 57.649 58.200 0.167 0.000 0.999 103 S CB 1.092 64.297 63.200 0.007 0.000 1.034 103 S HN 0.691 nan 8.310 nan 0.000 0.483 104 N N 3.490 122.235 118.700 0.074 0.000 2.214 104 N HA 0.306 5.046 4.740 -0.001 0.000 0.214 104 N C 1.087 176.441 175.510 -0.259 0.000 1.132 104 N CA 0.018 53.027 53.050 -0.068 0.000 0.856 104 N CB 0.175 38.615 38.487 -0.079 0.000 1.020 104 N HN 0.575 nan 8.380 nan 0.000 0.509 105 I N 0.704 121.193 120.570 -0.134 0.000 2.335 105 I HA -0.213 3.957 4.170 -0.001 0.000 0.251 105 I C 1.279 177.297 176.117 -0.165 0.000 1.129 105 I CA 1.176 62.396 61.300 -0.134 0.000 1.402 105 I CB 0.097 38.039 38.000 -0.096 0.000 1.069 105 I HN 0.067 nan 8.210 nan 0.000 0.424 106 K N 1.429 121.725 120.400 -0.172 0.000 2.570 106 K HA 0.334 4.654 4.320 -0.001 0.000 0.210 106 K C 0.496 177.022 176.600 -0.124 0.000 1.048 106 K CA 0.351 56.542 56.287 -0.160 0.000 1.167 106 K CB 0.223 32.599 32.500 -0.207 0.000 0.892 106 K HN 0.364 nan 8.250 nan 0.000 0.480 107 G N 1.570 110.276 108.800 -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 -1.118 173.879 174.900 0.163 0.000 1.357 107 G CA -0.653 44.433 45.100 -0.023 0.000 0.866 107 G HN 0.234 nan 8.290 nan 0.000 0.548 108 F N 1.241 121.303 119.950 0.186 0.000 2.561 108 F HA 0.631 5.157 4.527 -0.001 0.000 0.313 108 F C 0.788 176.699 175.800 0.183 0.000 1.126 108 F CA -0.057 58.078 58.000 0.224 0.000 0.918 108 F CB 1.485 40.708 39.000 0.373 0.000 1.199 108 F HN 0.759 nan 8.300 nan 0.000 0.444 109 N N 2.576 121.126 118.700 -0.250 0.000 2.594 109 N HA 0.307 5.047 4.740 -0.001 0.000 0.237 109 N C -1.332 174.035 175.510 -0.238 0.000 1.057 109 N CA -0.139 52.849 53.050 -0.103 0.000 0.883 109 N CB 1.044 39.519 38.487 -0.020 0.000 1.538 109 N HN 0.226 nan 8.380 nan 0.000 0.451 110 V N 2.356 121.961 119.914 -0.514 0.000 2.709 110 V HA 0.507 4.627 4.120 -0.001 0.000 0.308 110 V C -2.436 173.434 176.094 -0.374 0.000 1.062 110 V CA -1.906 60.259 62.300 -0.224 0.000 0.901 110 V CB 2.154 33.949 31.823 -0.046 0.000 1.003 110 V HN 0.117 nan 8.190 nan 0.000 0.425 111 P HA 0.321 nan 4.420 nan 0.000 0.272 111 P C -0.841 176.610 177.300 0.252 0.000 1.240 111 P CA -0.347 62.934 63.100 0.302 0.000 0.791 111 P CB 1.032 32.977 31.700 0.408 0.000 0.978 112 M N 1.460 121.213 119.600 0.254 0.000 2.365 112 M HA 0.347 4.827 4.480 -0.001 0.000 0.287 112 M C -1.889 174.515 176.300 0.172 0.000 1.154 112 M CA -0.594 54.829 55.300 0.204 0.000 0.941 112 M CB 2.297 35.025 32.600 0.212 0.000 1.704 112 M HN 0.252 nan 8.290 nan 0.000 0.479 113 N N 2.525 121.294 118.700 0.116 0.000 2.321 113 N HA 0.669 5.408 4.740 -0.001 0.000 0.299 113 N C -2.154 173.472 175.510 0.194 0.000 1.048 113 N CA -0.407 52.726 53.050 0.140 0.000 0.836 113 N CB 1.508 40.051 38.487 0.094 0.000 1.269 113 N HN 0.518 nan 8.380 nan 0.000 0.486 114 F N 2.848 122.825 119.950 0.045 0.000 2.610 114 F HA 0.566 5.092 4.527 -0.001 0.000 0.355 114 F C -1.304 174.538 175.800 0.069 0.000 1.140 114 F CA -0.825 57.205 58.000 0.051 0.000 1.037 114 F CB 0.580 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 6.924 122.765 115.700 0.236 0.000 2.548 115 S HA 0.643 5.112 4.470 -0.001 0.000 0.286 115 S C -2.834 171.816 174.600 0.083 0.000 1.098 115 S CA -1.314 56.923 58.200 0.062 0.000 0.930 115 S CB 2.829 66.054 63.200 0.043 0.000 1.070 115 S HN 0.411 nan 8.310 nan 0.000 0.480 116 P HA 0.168 nan 4.420 nan 0.000 0.271 116 P C 0.333 177.510 177.300 -0.205 0.000 1.218 116 P CA -0.187 62.776 63.100 -0.230 0.000 0.780 116 P CB 0.472 32.019 31.700 -0.257 0.000 0.901 117 T N -2.583 111.795 114.554 -0.292 0.000 3.069 117 T HA 0.134 4.483 4.350 -0.001 0.000 0.252 117 T C 0.770 175.348 174.700 -0.203 0.000 1.053 117 T CA 0.113 62.093 62.100 -0.201 0.000 0.964 117 T CB -0.602 68.158 68.868 -0.181 0.000 1.005 117 T HN 0.558 nan 8.240 nan 0.000 0.532 118 T N -0.601 113.796 114.554 -0.261 0.000 2.905 118 T HA 0.669 5.018 4.350 -0.001 0.000 0.283 118 T C -0.206 174.384 174.700 -0.183 0.000 1.031 118 T CA -1.220 60.751 62.100 -0.215 0.000 1.002 118 T CB 1.804 70.519 68.868 -0.255 0.000 1.200 118 T HN 0.150 nan 8.240 nan 0.000 0.560 119 R N -0.651 119.764 120.500 -0.142 0.000 2.637 119 R HA 0.536 4.876 4.340 -0.001 0.000 0.269 119 R C 1.237 177.471 176.300 -0.111 0.000 1.089 119 R CA 0.503 56.537 56.100 -0.110 0.000 1.177 119 R CB 0.357 30.607 30.300 -0.084 0.000 1.091 119 R HN 1.169 nan 8.270 nan 0.000 0.540 120 G N -0.513 108.235 108.800 -0.087 0.000 2.192 120 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.193 120 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.193 120 G C -0.181 174.675 174.900 -0.072 0.000 0.999 120 G CA -0.290 44.764 45.100 -0.076 0.000 0.659 120 G HN 0.869 nan 8.290 nan 0.000 0.503 121 c N -1.301 117.253 118.600 -0.076 0.000 3.275 121 c HA 0.884 5.453 4.570 -0.001 0.000 0.340 121 c C -0.024 174.030 174.090 -0.059 0.000 1.366 121 c CA -0.676 55.615 56.329 -0.064 0.000 1.227 121 c CB 1.026 43.495 42.510 -0.069 0.000 1.512 121 c HN 1.187 nan 8.230 nan 0.000 0.461 122 R N 1.454 121.926 120.500 -0.047 0.000 2.691 122 R HA 0.809 5.148 4.340 -0.001 0.000 0.259 122 R C 0.245 176.517 176.300 -0.047 0.000 1.048 122 R CA 0.181 56.257 56.100 -0.039 0.000 1.086 122 R CB 0.728 31.013 30.300 -0.025 0.000 1.166 122 R HN 1.286 nan 8.270 nan 0.000 0.526 123 G N -0.125 108.655 108.800 -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 -0.581 174.316 174.900 -0.004 0.000 1.237 123 G CA -0.584 44.497 45.100 -0.032 0.000 0.986 123 G HN 0.620 nan 8.290 nan 0.000 0.494 124 V N -2.427 117.502 119.914 0.025 0.000 2.914 124 V HA 0.922 5.041 4.120 -0.001 0.000 0.314 124 V C -0.470 175.702 176.094 0.129 0.000 1.084 124 V CA -1.307 61.037 62.300 0.073 0.000 0.963 124 V CB 1.918 33.797 31.823 0.092 0.000 1.025 124 V HN 0.960 nan 8.190 nan 0.000 0.432 125 R N 1.578 122.153 120.500 0.126 0.000 2.626 125 R HA 0.724 5.063 4.340 -0.001 0.000 0.274 125 R C -1.962 174.432 176.300 0.157 0.000 1.031 125 R CA -0.363 55.823 56.100 0.144 0.000 0.898 125 R CB 2.017 32.383 30.300 0.109 0.000 1.222 125 R HN 1.061 nan 8.270 nan 0.000 0.455 126 c N 4.021 122.746 118.600 0.208 0.000 2.801 126 c HA 0.724 5.293 4.570 -0.001 0.000 0.296 126 c C 0.289 174.567 174.090 0.314 0.000 1.054 126 c CA 0.038 56.516 56.329 0.248 0.000 1.442 126 c CB 0.179 42.882 42.510 0.323 0.000 1.860 126 c HN 0.870 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 0.638 52.811 52.037 0.226 0.000 0.959 127 A CB -0.116 18.982 19.000 0.164 0.000 1.124 127 A HN 1.252 nan 8.150 nan 0.000 0.543 128 A N 0.089 122.960 122.820 0.085 0.000 2.386 128 A HA 0.387 4.707 4.320 -0.001 0.000 0.246 128 A C 0.160 177.725 177.584 -0.033 0.000 1.089 128 A CA 0.153 52.190 52.037 -0.001 0.000 0.790 128 A CB 0.043 18.994 19.000 -0.082 0.000 1.042 128 A HN 0.172 nan 8.150 nan 0.000 0.497 129 D N 0.963 121.346 120.400 -0.029 0.000 2.713 129 D HA 0.212 4.851 4.640 -0.001 0.000 0.229 129 D C 0.968 177.214 176.300 -0.090 0.000 1.136 129 D CA 0.035 54.036 54.000 0.001 0.000 1.010 129 D CB -0.680 40.149 40.800 0.048 0.000 1.084 129 D HN 0.422 nan 8.370 nan 0.000 0.495 130 I N 0.415 120.766 120.570 -0.365 0.000 2.286 130 I HA -0.269 3.901 4.170 -0.001 0.000 0.248 130 I C 2.119 178.207 176.117 -0.048 0.000 1.115 130 I CA 0.559 61.618 61.300 -0.402 0.000 1.392 130 I CB 0.159 37.505 38.000 -1.090 0.000 1.065 130 I HN 0.186 nan 8.210 nan 0.000 0.418 131 V N 0.814 120.763 119.914 0.058 0.000 2.295 131 V HA -0.211 3.908 4.120 -0.001 0.000 0.246 131 V C 2.585 178.729 176.094 0.082 0.000 1.049 131 V CA 2.176 64.570 62.300 0.157 0.000 1.024 131 V CB -1.426 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 -0.958 107.887 108.800 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 1.413 176.332 174.900 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 -0.617 119.217 119.800 0.055 0.000 2.360 133 Q HA 0.101 4.441 4.340 -0.001 0.000 0.202 133 Q C 1.004 176.970 176.000 -0.057 0.000 0.915 133 Q CA -0.358 55.488 55.803 0.071 0.000 0.943 133 Q CB -0.301 28.542 28.738 0.176 0.000 1.064 133 Q HN 0.388 nan 8.270 nan 0.000 0.511 134 c N 3.757 122.288 118.600 -0.115 0.000 2.538 134 c HA 0.062 4.631 4.570 -0.001 0.000 0.408 134 c C -1.895 171.900 174.090 -0.493 0.000 1.421 134 c CA -1.101 54.970 56.329 -0.429 0.000 1.642 134 c CB -0.138 42.279 42.510 -0.155 0.000 2.553 134 c HN 0.192 nan 8.230 nan 0.000 0.604 135 P HA 0.109 nan 4.420 nan 0.000 0.265 135 P C 0.328 177.517 177.300 -0.184 0.000 1.187 135 P CA 0.709 63.587 63.100 -0.370 0.000 0.766 135 P CB 0.461 31.988 31.700 -0.289 0.000 0.820 136 A N 4.596 127.359 122.820 -0.096 0.000 1.903 136 A HA -0.273 4.047 4.320 -0.001 0.000 0.219 136 A C 1.786 179.348 177.584 -0.037 0.000 1.191 136 A CA 1.791 53.796 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 -0.708 119.698 120.400 0.010 0.000 2.365 137 K HA 0.112 4.431 4.320 -0.001 0.000 0.199 137 K C 1.309 177.843 176.600 -0.111 0.000 1.045 137 K CA 0.759 57.060 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 0.502 nan 8.250 nan 0.000 0.469 138 L N 0.480 121.617 121.223 -0.144 0.000 2.585 138 L HA 0.072 4.411 4.340 -0.001 0.000 0.226 138 L C 0.177 176.987 176.870 -0.100 0.000 1.113 138 L CA -0.002 54.733 54.840 -0.176 0.000 0.876 138 L CB 0.061 42.017 42.059 -0.171 0.000 1.072 138 L HN -0.024 nan 8.230 nan 0.000 0.468 139 K N 1.803 122.151 120.400 -0.087 0.000 2.451 139 K HA 0.268 4.588 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 0.912 33.384 32.500 -0.047 0.000 0.917 139 K HN 0.038 nan 8.250 nan 0.000 0.478 140 A N 5.355 128.166 122.820 -0.015 0.000 2.276 140 A HA 0.289 4.609 4.320 -0.001 0.000 0.300 140 A C -1.825 175.748 177.584 -0.019 0.000 1.235 140 A CA -1.517 50.507 52.037 -0.022 0.000 0.867 140 A CB 0.493 19.492 19.000 -0.001 0.000 1.137 140 A HN 0.514 nan 8.150 nan 0.000 0.527 141 P HA -0.073 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 1.595 64.680 63.100 -0.025 0.000 0.803 141 P CB 0.306 31.988 31.700 -0.030 0.000 0.782 142 G N -1.273 107.515 108.800 -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 -0.012 0.000 1.137 142 G CA 0.490 45.580 45.100 -0.018 0.000 0.787 142 G HN 0.580 nan 8.290 nan 0.000 0.534 143 G N -2.211 106.587 108.800 -0.004 0.000 2.697 143 G HA2 0.546 4.505 3.960 -0.001 0.000 0.684 143 G HA3 0.546 4.505 3.960 -0.001 0.000 0.684 143 G C 0.173 175.093 174.900 0.033 0.000 1.274 143 G CA -0.023 45.080 45.100 0.005 0.000 0.806 143 G HN 2.041 nan 8.290 nan 0.000 0.644 144 G N -1.245 107.596 108.800 0.068 0.000 2.631 144 G HA2 0.310 4.270 3.960 -0.001 0.000 0.504 144 G HA3 0.310 4.270 3.960 -0.001 0.000 0.504 144 G C 0.134 175.128 174.900 0.156 0.000 1.306 144 G CA 0.449 45.633 45.100 0.140 0.000 0.897 144 G HN 2.468 nan 8.290 nan 0.000 0.520 145 c N 1.747 120.499 118.600 0.254 0.000 2.321 145 c HA 0.644 5.213 4.570 -0.001 0.000 0.323 145 c C 0.306 174.584 174.090 0.314 0.000 1.191 145 c CA -1.301 55.182 56.329 0.257 0.000 1.455 145 c CB -0.826 41.876 42.510 0.321 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 0.155 4.895 4.740 -0.001 0.000 0.260 146 N C -0.094 175.521 175.510 0.175 0.000 1.236 146 N CA 0.298 53.406 53.050 0.098 0.000 0.938 146 N CB 0.895 39.357 38.487 -0.041 0.000 1.128 146 N HN 0.780 nan 8.380 nan 0.000 0.448 147 D N -0.629 119.786 120.400 0.025 0.000 2.344 147 D HA 0.108 4.748 4.640 -0.001 0.000 0.244 147 D C 0.513 176.756 176.300 -0.095 0.000 1.134 147 D CA -0.498 53.469 54.000 -0.054 0.000 0.930 147 D CB 0.894 41.599 40.800 -0.160 0.000 1.175 147 D HN 0.410 nan 8.370 nan 0.000 0.437 148 A N 1.151 123.886 122.820 -0.141 0.000 2.015 148 A HA -0.117 4.202 4.320 -0.001 0.000 0.219 148 A C 2.350 179.866 177.584 -0.114 0.000 1.163 148 A CA 1.130 52.959 52.037 -0.347 0.000 0.646 148 A CB -0.974 17.504 19.000 -0.869 0.000 0.806 148 A HN 0.775 nan 8.150 nan 0.000 0.448 149 c N -0.940 117.677 118.600 0.028 0.000 2.436 149 c HA -0.110 4.460 4.570 -0.001 0.000 0.277 149 c C 2.861 176.982 174.090 0.052 0.000 1.241 149 c CA 2.101 58.515 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 0.582 nan 8.230 nan 0.000 0.472 150 T N 0.642 115.180 114.554 -0.028 0.000 2.665 150 T HA -0.179 4.171 4.350 -0.001 0.000 0.268 150 T C 1.743 176.366 174.700 -0.128 0.000 1.035 150 T CA 2.205 64.264 62.100 -0.068 0.000 1.151 150 T CB -0.352 68.466 68.868 -0.083 0.000 0.862 150 T HN 0.485 nan 8.240 nan 0.000 0.438 151 V N -0.251 119.519 119.914 -0.240 0.000 2.379 151 V HA 0.006 4.125 4.120 -0.001 0.000 0.245 151 V C 1.800 177.574 176.094 -0.534 0.000 1.044 151 V CA 1.536 63.530 62.300 -0.510 0.000 1.036 151 V CB -0.467 30.829 31.823 -0.878 0.000 0.664 151 V HN 0.414 nan 8.190 nan 0.000 0.453 152 F N -1.499 118.461 119.950 0.018 0.000 2.727 152 F HA 0.321 4.847 4.527 -0.001 0.000 0.302 152 F C 1.103 176.987 175.800 0.139 0.000 1.107 152 F CA -0.485 57.586 58.000 0.118 0.000 1.277 152 F CB 0.099 39.264 39.000 0.275 0.000 1.079 152 F HN -0.022 nan 8.300 nan 0.000 0.594 153 Q N 1.505 121.466 119.800 0.267 0.000 2.451 153 Q HA -0.181 4.159 4.340 -0.001 0.000 0.305 153 Q C 0.198 176.302 176.000 0.174 0.000 1.345 153 Q CA 1.166 57.072 55.803 0.173 0.000 0.854 153 Q CB -2.440 26.357 28.738 0.098 0.000 1.162 153 Q HN 0.520 nan 8.270 nan 0.000 0.440 154 T N -5.037 109.648 114.554 0.219 0.000 2.945 154 T HA 0.502 4.851 4.350 -0.001 0.000 0.286 154 T C 1.093 175.824 174.700 0.050 0.000 1.025 154 T CA -0.018 62.133 62.100 0.086 0.000 1.039 154 T CB 2.105 70.947 68.868 -0.044 0.000 1.068 154 T HN 0.073 nan 8.240 nan 0.000 0.497 155 S N 0.018 115.721 115.700 0.005 0.000 2.383 155 S HA -0.161 4.309 4.470 -0.001 0.000 0.229 155 S C 1.838 176.434 174.600 -0.007 0.000 1.030 155 S CA 1.822 60.026 58.200 0.007 0.000 1.002 155 S CB -0.675 62.523 63.200 -0.004 0.000 0.829 155 S HN 0.863 nan 8.310 nan 0.000 0.467 156 E N -0.116 120.025 120.200 -0.098 0.000 2.072 156 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 156 E C 1.590 178.171 176.600 -0.033 0.000 0.985 156 E CA 1.595 57.915 56.400 -0.135 0.000 0.801 156 E CB -0.415 29.105 29.700 -0.300 0.000 0.750 156 E HN 0.703 nan 8.360 nan 0.000 0.452 157 Y N -0.881 119.475 120.300 0.093 0.000 2.337 157 Y HA -0.042 4.508 4.550 -0.001 0.000 0.293 157 Y C 2.392 178.362 175.900 0.116 0.000 1.123 157 Y CA 0.598 58.774 58.100 0.125 0.000 1.201 157 Y CB -0.506 38.054 38.460 0.167 0.000 1.011 157 Y HN 0.193 nan 8.280 nan 0.000 0.545 158 c N -2.249 116.489 118.600 0.230 0.000 2.594 158 c HA 0.163 4.732 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 -0.474 55.943 56.329 0.147 0.000 1.744 158 c CB -1.511 41.066 42.510 0.112 0.000 1.890 158 c HN 0.674 nan 8.230 nan 0.000 0.551 159 c N 1.848 120.517 118.600 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 57.311 56.329 0.099 0.000 2.016 159 c CB -3.291 39.295 42.510 0.126 0.000 1.271 159 c HN 0.749 nan 8.230 nan 0.000 0.760 160 T N 0.540 115.123 114.554 0.049 0.000 2.788 160 T HA -0.171 4.179 4.350 -0.001 0.000 0.268 160 T C 1.733 176.448 174.700 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 0.030 0.000 0.867 160 T HN 0.943 nan 8.240 nan 0.000 0.454 161 T N -1.237 113.332 114.554 0.025 0.000 3.100 161 T HA 0.369 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 0.773 62.885 62.100 0.019 0.000 1.058 161 T CB -0.203 68.674 68.868 0.015 0.000 0.953 161 T HN 0.532 nan 8.240 nan 0.000 0.515 162 G N 1.711 110.529 108.800 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 0.594 175.521 174.900 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 -0.130 120.298 120.400 0.047 0.000 2.387 163 K HA 0.249 4.569 4.320 -0.001 0.000 0.203 163 K C 1.534 178.175 176.600 0.068 0.000 1.030 163 K CA 0.271 56.587 56.287 0.049 0.000 1.099 163 K CB 0.287 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 -0.421 118.239 118.600 0.100 0.000 2.595 164 c HA 0.709 5.279 4.570 -0.001 0.000 0.384 164 c C 1.070 175.250 174.090 0.150 0.000 1.289 164 c CA -0.894 55.499 56.329 0.107 0.000 2.372 164 c CB 0.299 42.901 42.510 0.152 0.000 2.593 164 c HN 0.343 nan 8.230 nan 0.000 0.639 165 G N 0.940 109.761 108.800 0.036 0.000 2.667 165 G HA2 0.790 4.749 3.960 -0.001 0.000 0.310 165 G HA3 0.790 4.749 3.960 -0.001 0.000 0.310 165 G C -2.879 171.749 174.900 -0.453 0.000 1.259 165 G CA -1.205 43.864 45.100 -0.053 0.000 1.019 165 G HN 0.749 nan 8.290 nan 0.000 0.496 166 P HA 0.256 nan 4.420 nan 0.000 0.270 166 P C -0.074 177.058 177.300 -0.281 0.000 1.223 166 P CA 0.109 62.786 63.100 -0.705 0.000 0.785 166 P CB 1.055 32.564 31.700 -0.317 0.000 0.923 167 T N -3.372 111.094 114.554 -0.147 0.000 2.865 167 T HA 0.293 4.643 4.350 -0.001 0.000 0.294 167 T C 1.012 175.722 174.700 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 -0.191 4.158 4.350 -0.001 0.000 0.200 168 E C 1.397 177.983 176.600 -0.022 0.000 1.012 168 E CA 1.839 58.161 56.400 -0.130 0.000 0.812 168 E CB -0.332 29.164 29.700 -0.340 0.000 0.743 168 E HN 0.685 nan 8.360 nan 0.000 0.453 169 Y N 0.697 121.070 120.300 0.122 0.000 2.163 169 Y HA -0.199 4.351 4.550 -0.001 0.000 0.288 169 Y C 2.927 179.036 175.900 0.348 0.000 1.136 169 Y CA 1.324 59.530 58.100 0.177 0.000 1.147 169 Y CB -0.897 37.605 38.460 0.069 0.000 0.987 169 Y HN 0.087 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 4.264 4.470 -0.001 0.000 0.228 170 S C 1.982 176.789 174.600 0.346 0.000 1.027 170 S CA 1.132 59.575 58.200 0.404 0.000 0.991 170 S CB -0.469 62.868 63.200 0.230 0.000 0.823 170 S HN 0.428 nan 8.310 nan 0.000 0.469 171 R N -0.273 120.359 120.500 0.220 0.000 2.148 171 R HA 0.050 4.390 4.340 -0.001 0.000 0.227 171 R C 2.095 178.481 176.300 0.143 0.000 1.103 171 R CA 1.337 57.525 56.100 0.147 0.000 0.983 171 R CB -0.511 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 0.704 120.692 119.950 0.063 0.000 2.102 172 F HA -0.170 4.357 4.527 -0.001 0.000 0.298 172 F C 1.571 177.322 175.800 -0.080 0.000 1.105 172 F CA 1.372 59.339 58.000 -0.057 0.000 1.239 172 F CB -0.384 38.526 39.000 -0.151 0.000 0.991 172 F HN -0.174 nan 8.300 nan 0.000 0.474 173 F N 0.730 120.550 119.950 -0.216 0.000 2.171 173 F HA -0.101 4.425 4.527 -0.001 0.000 0.300 173 F C 2.387 178.062 175.800 -0.207 0.000 1.090 173 F CA 1.623 59.440 58.000 -0.307 0.000 1.293 173 F CB -0.769 38.242 39.000 0.018 0.000 1.013 173 F HN -0.073 nan 8.300 nan 0.000 0.486 174 K N 0.728 121.192 120.400 0.106 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 1.103 57.428 56.287 0.064 0.000 0.938 174 K CB -0.263 32.301 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 -0.062 4.278 4.340 -0.001 0.000 0.234 175 R C 1.936 178.151 176.300 -0.142 0.000 1.134 175 R CA 1.414 57.459 56.100 -0.092 0.000 0.952 175 R CB -0.262 29.991 30.300 -0.080 0.000 0.850 175 R HN 0.161 nan 8.270 nan 0.000 0.433 176 L N -0.213 120.840 121.223 -0.283 0.000 2.093 176 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 176 L C 0.598 177.378 176.870 -0.150 0.000 1.085 176 L CA 0.949 55.622 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 0.351 nan 8.230 nan 0.000 0.435 177 c N -0.041 118.501 118.600 -0.098 0.000 3.164 177 c HA 0.258 4.827 4.570 -0.001 0.000 0.250 177 c C -1.152 172.947 174.090 0.015 0.000 1.151 177 c CA -0.780 55.546 56.329 -0.005 0.000 1.449 177 c CB 0.837 43.382 42.510 0.058 0.000 1.825 177 c HN 0.121 nan 8.230 nan 0.000 0.478 178 P HA -0.109 nan 4.420 nan 0.000 0.222 178 P C 0.862 178.156 177.300 -0.011 0.000 1.147 178 P CA 1.475 64.573 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 -1.252 119.153 120.400 0.010 0.000 2.339 179 D HA 0.183 4.823 4.640 -0.001 0.000 0.217 179 D C 0.127 176.437 176.300 0.016 0.000 1.050 179 D CA -0.098 53.904 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 -0.013 nan 8.370 nan 0.000 0.518 180 A N -0.364 122.478 122.820 0.037 0.000 2.355 180 A HA 0.546 4.866 4.320 -0.001 0.000 0.324 180 A C -0.705 176.911 177.584 0.054 0.000 1.117 180 A CA -0.659 51.440 52.037 0.103 0.000 0.785 180 A CB 0.489 19.600 19.000 0.185 0.000 1.254 180 A HN 0.045 nan 8.150 nan 0.000 0.453 181 F N 1.616 121.591 119.950 0.042 0.000 2.602 181 F HA 0.114 4.640 4.527 -0.001 0.000 0.385 181 F C 1.814 177.626 175.800 0.020 0.000 1.063 181 F CA 1.444 59.446 58.000 0.004 0.000 1.233 181 F CB 0.892 39.869 39.000 -0.039 0.000 1.067 181 F HN 0.644 nan 8.300 nan 0.000 0.564 182 S N 2.582 118.411 115.700 0.216 0.000 2.505 182 S HA 0.194 4.663 4.470 -0.001 0.000 0.216 182 S C -0.418 174.372 174.600 0.317 0.000 1.018 182 S CA 0.014 58.356 58.200 0.236 0.000 0.911 182 S CB -0.155 63.235 63.200 0.317 0.000 0.818 182 S HN 0.635 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 0.684 5.234 4.550 -0.001 0.000 0.333 183 Y C 0.516 176.505 175.900 0.149 0.000 1.208 183 Y CA -1.540 56.635 58.100 0.125 0.000 1.055 183 Y CB 0.598 39.146 38.460 0.146 0.000 1.304 183 Y HN -0.264 nan 8.280 nan 0.000 0.455 184 V N 1.195 121.130 119.914 0.034 0.000 2.407 184 V HA -0.215 3.904 4.120 -0.001 0.000 0.248 184 V C 1.537 177.520 176.094 -0.186 0.000 1.055 184 V CA 2.234 64.495 62.300 -0.066 0.000 1.049 184 V CB -0.527 31.307 31.823 0.017 0.000 0.662 184 V HN 0.764 nan 8.190 nan 0.000 0.455 185 L N -0.103 120.885 121.223 -0.392 0.000 2.728 185 L HA 0.245 4.584 4.340 -0.001 0.000 0.235 185 L C 0.462 176.961 176.870 -0.619 0.000 1.197 185 L CA -0.319 54.322 54.840 -0.331 0.000 0.992 185 L CB -0.191 41.865 42.059 -0.004 0.000 1.263 185 L HN 0.245 nan 8.230 nan 0.000 0.484 186 D N 2.046 121.869 120.400 -0.961 0.000 2.419 186 D HA -0.075 4.564 4.640 -0.001 0.000 0.236 186 D C 0.366 176.542 176.300 -0.206 0.000 1.165 186 D CA 0.191 53.850 54.000 -0.568 0.000 0.882 186 D CB 0.833 41.434 40.800 -0.333 0.000 1.201 186 D HN -0.029 nan 8.370 nan 0.000 0.443 187 K N 3.322 123.650 120.400 -0.120 0.000 2.453 187 K HA 0.077 4.396 4.320 -0.001 0.000 0.280 187 K C -2.233 174.225 176.600 -0.238 0.000 1.045 187 K CA -0.992 55.234 56.287 -0.102 0.000 1.059 187 K CB 0.275 32.743 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 -0.391 176.711 177.300 -0.329 0.000 1.195 188 P CA 0.005 62.942 63.100 -0.271 0.000 0.768 188 P CB 0.758 32.512 31.700 0.090 0.000 0.838 189 T N -2.182 112.039 114.554 -0.555 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 -0.014 0.000 1.010 189 T CA -0.377 61.567 62.100 -0.260 0.000 0.909 189 T CB -0.892 67.787 68.868 -0.315 0.000 1.122 189 T HN 0.164 nan 8.240 nan 0.000 0.536 190 T N 2.493 117.125 114.554 0.129 0.000 2.901 190 T HA 0.419 4.768 4.350 -0.001 0.000 0.301 190 T C 0.129 174.924 174.700 0.157 0.000 1.012 190 T CA -0.276 61.967 62.100 0.237 0.000 1.135 190 T CB 1.175 70.232 68.868 0.314 0.000 0.936 190 T HN 0.174 nan 8.240 nan 0.000 0.539 191 V N 3.910 123.899 119.914 0.125 0.000 2.435 191 V HA 0.315 4.434 4.120 -0.001 0.000 0.290 191 V C 0.564 176.684 176.094 0.043 0.000 1.030 191 V CA -0.774 61.561 62.300 0.059 0.000 0.881 191 V CB 1.786 33.606 31.823 -0.006 0.000 0.983 191 V HN 0.961 nan 8.190 nan 0.000 0.445 192 T N 4.256 118.809 114.554 -0.002 0.000 2.743 192 T HA 0.374 4.723 4.350 -0.001 0.000 0.293 192 T C -0.155 174.446 174.700 -0.164 0.000 0.945 192 T CA -0.154 61.838 62.100 -0.181 0.000 1.030 192 T CB 0.390 69.200 68.868 -0.097 0.000 0.912 192 T HN 0.731 nan 8.240 nan 0.000 0.483 193 c N 4.949 123.421 118.600 -0.213 0.000 2.595 193 c HA 0.594 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 -1.904 54.349 56.329 -0.127 0.000 1.811 193 c CB 1.351 43.836 42.510 -0.042 0.000 2.313 193 c HN 0.594 nan 8.230 nan 0.000 0.499 194 P HA 0.136 nan 4.420 nan 0.000 0.265 194 P C 0.047 177.301 177.300 -0.077 0.000 1.187 194 P CA 0.635 63.679 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 1.524 110.294 108.800 -0.051 0.000 2.414 195 G HA2 0.185 4.144 3.960 -0.001 0.000 0.236 195 G HA3 0.185 4.144 3.960 -0.001 0.000 0.236 195 G C 0.185 175.071 174.900 -0.024 0.000 1.293 195 G CA 0.010 45.099 45.100 -0.018 0.000 0.869 195 G HN 0.561 nan 8.290 nan 0.000 0.556 196 S N -0.154 115.547 115.700 0.002 0.000 3.672 196 S HA -0.193 4.276 4.470 -0.001 0.000 0.319 196 S C 1.052 175.593 174.600 -0.099 0.000 1.151 196 S CA 0.728 58.916 58.200 -0.019 0.000 0.911 196 S CB -1.710 61.477 63.200 -0.022 0.000 0.939 196 S HN 0.932 nan 8.310 nan 0.000 0.524 197 S N 2.034 117.642 115.700 -0.154 0.000 2.596 197 S HA 0.407 4.876 4.470 -0.001 0.000 0.260 197 S C 0.635 174.872 174.600 -0.605 0.000 1.336 197 S CA -0.500 57.461 58.200 -0.399 0.000 0.993 197 S CB 0.380 63.251 63.200 -0.547 0.000 0.923 197 S HN 0.502 nan 8.310 nan 0.000 0.567 198 N N -0.321 117.909 118.700 -0.784 0.000 2.402 198 N HA 0.599 5.338 4.740 -0.001 0.000 0.294 198 N C -1.493 173.359 175.510 -1.097 0.000 1.203 198 N CA -0.337 52.252 53.050 -0.768 0.000 0.838 198 N CB 1.114 39.365 38.487 -0.393 0.000 1.306 198 N HN 0.512 nan 8.380 nan 0.000 0.510 199 Y N -0.668 119.314 120.300 -0.529 0.000 2.615 199 Y HA 0.493 5.042 4.550 -0.001 0.000 0.341 199 Y C -0.063 175.697 175.900 -0.233 0.000 1.089 199 Y CA -0.981 56.872 58.100 -0.412 0.000 1.049 199 Y CB 1.992 40.117 38.460 -0.558 0.000 1.296 199 Y HN 0.243 nan 8.280 nan 0.000 0.470 200 R N 0.998 121.564 120.500 0.111 0.000 2.575 200 R HA 0.784 5.123 4.340 -0.001 0.000 0.293 200 R C -2.339 174.038 176.300 0.128 0.000 0.983 200 R CA -0.655 55.486 56.100 0.068 0.000 0.887 200 R CB 1.677 31.983 30.300 0.010 0.000 1.184 200 R HN 0.567 nan 8.270 nan 0.000 0.445 201 V N 3.689 123.599 119.914 -0.006 0.000 2.347 201 V HA 0.372 4.492 4.120 -0.001 0.000 0.280 201 V C -0.369 175.524 176.094 -0.335 0.000 1.021 201 V CA -0.437 61.761 62.300 -0.170 0.000 0.847 201 V CB 1.761 33.374 31.823 -0.349 0.000 0.990 201 V HN 0.797 nan 8.190 nan 0.000 0.444 202 T N 5.921 120.318 114.554 -0.262 0.000 2.770 202 T HA 0.587 4.936 4.350 -0.001 0.000 0.283 202 T C -0.486 174.072 174.700 -0.236 0.000 0.988 202 T CA -0.189 61.770 62.100 -0.234 0.000 0.957 202 T CB 0.494 69.325 68.868 -0.062 0.000 0.930 202 T HN 0.246 nan 8.240 nan 0.000 0.443 203 F N 1.130 121.095 119.950 0.025 0.000 2.412 203 F HA 0.325 4.851 4.527 -0.001 0.000 0.348 203 F C 1.267 177.062 175.800 -0.008 0.000 1.102 203 F CA -1.299 56.707 58.000 0.011 0.000 1.196 203 F CB 0.002 38.995 39.000 -0.012 0.000 1.144 203 F HN 0.677 nan 8.300 nan 0.000 0.541 204 c N 3.542 122.268 118.600 0.210 0.000 4.067 204 c HA -0.137 4.433 4.570 -0.001 0.000 0.305 204 c C -0.769 173.375 174.090 0.090 0.000 1.305 204 c CA -0.598 55.807 56.329 0.126 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 0.861 178.197 177.300 0.060 0.000 1.148 205 P CA 2.453 65.593 63.100 0.067 0.000 0.803 205 P CB 0.050 31.793 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