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 2nre_1_A DATA FIRST_RESID 7 DATA SEQUENCE PPVYKIALGI EYDGSKYYGW QRQNEVRSVQ EKLEKALSQV ANEPITVFCA DATA SEQUENCE GRTDAGVHGT GQVVHFETTA LRKDAAWTLG VNANLPGDIA VRWVKTVPDD DATA SEQUENCE FHARFSATAR RYRYIIYNHR LRPAVLSKGV THFYEPLDAE RMHRAAQCLL DATA SEQUENCE GENDFTSFRA VXXXXXTPWR NVMHINVTRH GPYVVVDIKA NAFVHHMVRN DATA SEQUENCE IVGSLMEVGA HNQPESWIAE LLAAKDRTLA AATAKAEGLY LVAVDYPDRY DATA SEQUENCE DLPKPPMGPL FLAD 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.253 177.300 -0.079 0.000 1.155 7 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 7 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 8 P HA 0.403 nan 4.420 nan 0.000 0.300 8 P C -0.255 176.739 177.300 -0.510 0.000 1.375 8 P CA -0.523 62.375 63.100 -0.338 0.000 0.864 8 P CB 1.131 32.581 31.700 -0.417 0.000 0.958 9 V N 1.769 121.478 119.914 -0.343 0.000 2.555 9 V HA 0.314 4.401 4.120 -0.055 0.000 0.286 9 V C -0.514 175.367 176.094 -0.356 0.000 1.044 9 V CA -0.523 61.635 62.300 -0.237 0.000 1.026 9 V CB -0.517 31.240 31.823 -0.110 0.000 0.981 9 V HN 0.316 nan 8.190 nan 0.000 0.480 10 Y N 2.539 122.833 120.300 -0.010 0.000 2.331 10 Y HA 0.675 5.192 4.550 -0.056 0.000 0.338 10 Y C 0.649 176.470 175.900 -0.133 0.000 0.992 10 Y CA -0.498 57.581 58.100 -0.035 0.000 1.121 10 Y CB 1.386 39.855 38.460 0.016 0.000 1.184 10 Y HN 0.832 nan 8.280 nan 0.000 0.469 11 K N 4.986 125.389 120.400 0.005 0.000 2.183 11 K HA 0.831 5.118 4.320 -0.055 0.000 0.274 11 K C -0.929 175.584 176.600 -0.144 0.000 1.009 11 K CA -0.645 55.583 56.287 -0.099 0.000 0.888 11 K CB 0.800 33.301 32.500 0.001 0.000 1.078 11 K HN 0.704 nan 8.250 nan 0.000 0.459 12 I N -1.030 119.318 120.570 -0.369 0.000 2.627 12 I HA 0.709 4.846 4.170 -0.055 0.000 0.288 12 I C -0.318 175.609 176.117 -0.317 0.000 1.202 12 I CA -1.599 59.498 61.300 -0.339 0.000 1.050 12 I CB 0.910 38.659 38.000 -0.419 0.000 1.264 12 I HN 0.671 nan 8.210 nan 0.000 0.429 13 A N 7.283 130.058 122.820 -0.074 0.000 2.293 13 A HA 0.941 5.228 4.320 -0.055 0.000 0.302 13 A C -0.318 177.213 177.584 -0.088 0.000 1.119 13 A CA -0.585 51.489 52.037 0.061 0.000 0.823 13 A CB 0.993 20.063 19.000 0.117 0.000 1.097 13 A HN 0.958 nan 8.150 nan 0.000 0.491 14 L N -0.613 120.437 121.223 -0.289 0.000 2.455 14 L HA 0.790 5.096 4.340 -0.055 0.000 0.264 14 L C 0.162 176.315 176.870 -1.194 0.000 0.968 14 L CA -0.902 53.425 54.840 -0.855 0.000 0.827 14 L CB 1.861 43.685 42.059 -0.392 0.000 1.317 14 L HN 0.696 nan 8.230 nan 0.000 0.407 15 G N 2.868 110.126 108.800 -2.569 0.000 2.396 15 G HA2 0.497 4.424 3.960 -0.055 0.000 0.292 15 G HA3 0.497 4.424 3.960 -0.055 0.000 0.292 15 G C -0.248 174.307 174.900 -0.575 0.000 1.106 15 G CA -0.208 44.062 45.100 -1.384 0.000 1.055 15 G HN 0.665 nan 8.290 nan 0.000 0.424 16 I N -0.789 119.683 120.570 -0.164 0.000 2.664 16 I HA 0.932 5.068 4.170 -0.055 0.000 0.308 16 I C 0.063 176.274 176.117 0.157 0.000 0.984 16 I CA -1.639 59.663 61.300 0.004 0.000 1.213 16 I CB 1.690 39.736 38.000 0.078 0.000 1.379 16 I HN 0.488 nan 8.210 nan 0.000 0.501 17 E N 3.627 123.932 120.200 0.174 0.000 2.275 17 E HA 0.683 5.000 4.350 -0.055 0.000 0.270 17 E C -1.830 174.923 176.600 0.255 0.000 0.882 17 E CA -0.673 55.841 56.400 0.189 0.000 0.758 17 E CB 1.607 31.366 29.700 0.098 0.000 1.195 17 E HN 1.069 nan 8.360 nan 0.000 0.419 18 Y N -0.244 120.091 120.300 0.058 0.000 2.399 18 Y HA 0.542 5.057 4.550 -0.058 0.000 0.327 18 Y C -0.864 175.010 175.900 -0.044 0.000 1.111 18 Y CA -1.885 56.220 58.100 0.009 0.000 1.047 18 Y CB 1.693 40.158 38.460 0.007 0.000 1.259 18 Y HN 0.440 nan 8.280 nan 0.000 0.434 19 D N 3.263 123.600 120.400 -0.105 0.000 2.343 19 D HA 0.256 4.863 4.640 -0.055 0.000 0.255 19 D C 0.782 176.798 176.300 -0.472 0.000 1.187 19 D CA 0.854 54.620 54.000 -0.391 0.000 0.875 19 D CB 1.777 42.452 40.800 -0.210 0.000 1.136 19 D HN 0.970 nan 8.370 nan 0.000 0.469 20 G N 2.501 110.782 108.800 -0.865 0.000 2.792 20 G HA2 0.030 3.957 3.960 -0.055 0.000 0.147 20 G HA3 0.030 3.957 3.960 -0.055 0.000 0.147 20 G C 0.796 175.493 174.900 -0.338 0.000 1.838 20 G CA 1.563 46.451 45.100 -0.353 0.000 0.980 20 G HN 1.009 nan 8.290 nan 0.000 0.436 21 S N -3.328 112.294 115.700 -0.129 0.000 1.811 21 S HA -0.281 4.156 4.470 -0.055 0.000 0.234 21 S C 1.720 176.283 174.600 -0.062 0.000 0.947 21 S CA 2.645 60.821 58.200 -0.041 0.000 1.485 21 S CB -1.737 61.428 63.200 -0.059 0.000 1.892 21 S HN 1.792 nan 8.310 nan 0.000 0.542 22 K N -0.738 119.536 120.400 -0.210 0.000 2.502 22 K HA 0.563 4.849 4.320 -0.055 0.000 0.211 22 K C 0.415 176.905 176.600 -0.183 0.000 1.259 22 K CA 0.669 56.826 56.287 -0.216 0.000 0.983 22 K CB 0.066 32.371 32.500 -0.325 0.000 1.054 22 K HN 0.579 nan 8.250 nan 0.000 0.572 23 Y N -1.079 119.198 120.300 -0.038 0.000 2.496 23 Y HA 0.529 5.046 4.550 -0.056 0.000 0.325 23 Y C 0.526 176.500 175.900 0.124 0.000 1.271 23 Y CA -1.784 56.238 58.100 -0.129 0.000 1.368 23 Y CB 0.555 38.938 38.460 -0.129 0.000 1.415 23 Y HN 0.101 nan 8.280 nan 0.000 0.527 24 Y N 0.386 120.795 120.300 0.181 0.000 2.756 24 Y HA 0.487 5.003 4.550 -0.057 0.000 0.300 24 Y C 0.952 176.919 175.900 0.112 0.000 1.113 24 Y CA -0.436 57.730 58.100 0.110 0.000 1.291 24 Y CB -0.042 38.461 38.460 0.072 0.000 1.175 24 Y HN 0.754 nan 8.280 nan 0.000 0.534 25 G N -0.916 108.057 108.800 0.288 0.000 2.466 25 G HA2 -0.228 3.699 3.960 -0.055 0.000 0.316 25 G HA3 -0.228 3.699 3.960 -0.055 0.000 0.316 25 G C 0.387 175.396 174.900 0.181 0.000 1.270 25 G CA -0.268 44.987 45.100 0.258 0.000 0.982 25 G HN 0.286 nan 8.290 nan 0.000 0.506 26 W N 0.986 122.319 121.300 0.055 0.000 2.463 26 W HA 0.389 5.025 4.660 -0.040 0.000 0.316 26 W C 1.992 178.477 176.519 -0.057 0.000 1.170 26 W CA 2.837 60.160 57.345 -0.036 0.000 1.355 26 W CB -0.745 28.709 29.460 -0.010 0.000 1.159 26 W HN 1.256 nan 8.180 nan 0.000 0.487 27 Q N 2.270 122.270 119.800 0.334 0.000 2.432 27 Q HA 0.142 4.448 4.340 -0.055 0.000 0.264 27 Q C 0.737 176.770 176.000 0.055 0.000 1.035 27 Q CA 0.327 56.249 55.803 0.199 0.000 0.908 27 Q CB 0.138 28.973 28.738 0.162 0.000 1.280 27 Q HN 0.406 nan 8.270 nan 0.000 0.455 28 R N 0.370 120.876 120.500 0.011 0.000 0.907 28 R HA 0.513 4.819 4.340 -0.055 0.000 0.051 28 R C 0.399 176.696 176.300 -0.005 0.000 0.449 28 R CA 1.042 57.122 56.100 -0.034 0.000 2.146 28 R CB -0.174 30.098 30.300 -0.047 0.000 0.497 28 R HN 1.482 nan 8.270 nan 0.000 0.796 29 Q N -1.633 118.159 119.800 -0.012 0.000 2.036 29 Q HA -0.013 4.294 4.340 -0.055 0.000 0.270 29 Q C -0.309 175.692 176.000 0.001 0.000 0.923 29 Q CA 0.638 56.442 55.803 0.003 0.000 0.476 29 Q CB -2.842 nan 28.738 nan 0.000 0.733 29 Q HN 1.029 nan 8.270 nan 0.000 0.324 30 N N -0.418 118.274 118.700 -0.012 0.000 1.545 30 N HA 0.233 4.939 4.740 -0.055 0.000 0.377 30 N C 0.832 176.343 175.510 0.001 0.000 1.173 30 N CA 2.228 55.271 53.050 -0.012 0.000 0.786 30 N CB -0.349 nan 38.487 nan 0.000 0.999 30 N HN 2.267 nan 8.380 nan 0.000 0.543 31 E N -1.615 118.584 120.200 -0.002 0.000 1.950 31 E HA -0.035 4.282 4.350 -0.055 0.000 0.268 31 E C 1.374 177.980 176.600 0.011 0.000 1.060 31 E CA 1.366 57.775 56.400 0.015 0.000 1.930 31 E CB -1.450 28.272 29.700 0.037 0.000 3.334 31 E HN 1.703 nan 8.360 nan 0.000 1.042 32 V N 0.540 120.466 119.914 0.020 0.000 4.825 32 V HA 0.717 4.804 4.120 -0.055 0.000 0.171 32 V C 0.307 176.333 176.094 -0.113 0.000 1.220 32 V CA 0.585 62.879 62.300 -0.009 0.000 1.426 32 V CB 0.229 32.118 31.823 0.111 0.000 1.936 32 V HN 0.742 nan 8.190 nan 0.000 0.388 33 R N 0.664 121.050 120.500 -0.190 0.000 2.633 33 R HA 0.662 4.969 4.340 -0.055 0.000 0.255 33 R C -1.168 174.944 176.300 -0.312 0.000 1.106 33 R CA 0.203 56.138 56.100 -0.276 0.000 0.959 33 R CB 1.256 31.373 30.300 -0.304 0.000 1.259 33 R HN 0.968 nan 8.270 nan 0.000 0.453 34 S N 1.019 116.489 115.700 -0.385 0.000 2.667 34 S HA 0.436 4.872 4.470 -0.055 0.000 0.292 34 S C 0.764 174.946 174.600 -0.697 0.000 1.126 34 S CA -0.565 57.399 58.200 -0.393 0.000 0.881 34 S CB 2.016 65.060 63.200 -0.259 0.000 1.132 34 S HN 0.318 nan 8.310 nan 0.000 0.492 35 V N 2.006 121.518 119.914 -0.670 0.000 2.220 35 V HA -0.208 3.878 4.120 -0.055 0.000 0.242 35 V C 2.888 178.483 176.094 -0.832 0.000 1.041 35 V CA 2.563 64.359 62.300 -0.839 0.000 0.990 35 V CB -1.309 29.825 31.823 -1.148 0.000 0.634 35 V HN 1.055 nan 8.190 nan 0.000 0.452 36 Q N -0.148 119.036 119.800 -1.027 0.000 2.124 36 Q HA -0.378 3.929 4.340 -0.055 0.000 0.215 36 Q C 2.197 177.934 176.000 -0.439 0.000 1.015 36 Q CA 3.647 59.027 55.803 -0.706 0.000 0.890 36 Q CB -0.453 28.007 28.738 -0.463 0.000 0.966 36 Q HN 0.769 nan 8.270 nan 0.000 0.412 37 E N 0.152 120.118 120.200 -0.390 0.000 2.055 37 E HA -0.340 3.976 4.350 -0.055 0.000 0.209 37 E C 2.032 178.439 176.600 -0.323 0.000 1.036 37 E CA 2.981 59.198 56.400 -0.305 0.000 0.849 37 E CB -1.663 27.859 29.700 -0.295 0.000 0.767 37 E HN 0.749 nan 8.360 nan 0.000 0.461 38 K N 0.115 120.263 120.400 -0.420 0.000 1.987 38 K HA -0.002 4.285 4.320 -0.055 0.000 0.216 38 K C 2.472 178.895 176.600 -0.296 0.000 1.051 38 K CA 1.963 58.030 56.287 -0.366 0.000 0.942 38 K CB -1.327 30.894 32.500 -0.465 0.000 0.722 38 K HN 0.506 nan 8.250 nan 0.000 0.444 39 L N 1.268 122.281 121.223 -0.351 0.000 1.971 39 L HA -0.152 4.155 4.340 -0.055 0.000 0.215 39 L C 2.528 179.243 176.870 -0.259 0.000 1.072 39 L CA 2.904 57.567 54.840 -0.294 0.000 0.758 39 L CB -1.022 40.823 42.059 -0.357 0.000 0.889 39 L HN 0.693 nan 8.230 nan 0.000 0.433 40 E N -0.300 119.740 120.200 -0.267 0.000 2.082 40 E HA -0.352 3.965 4.350 -0.055 0.000 0.215 40 E C 2.266 178.749 176.600 -0.194 0.000 1.048 40 E CA 2.528 58.792 56.400 -0.227 0.000 0.869 40 E CB -0.312 29.276 29.700 -0.187 0.000 0.773 40 E HN 0.476 nan 8.360 nan 0.000 0.466 41 K N -0.286 120.011 120.400 -0.172 0.000 1.975 41 K HA -0.282 4.005 4.320 -0.055 0.000 0.225 41 K C 2.083 178.616 176.600 -0.111 0.000 1.050 41 K CA 1.645 57.854 56.287 -0.130 0.000 0.992 41 K CB -0.548 31.874 32.500 -0.130 0.000 0.738 41 K HN 0.233 nan 8.250 nan 0.000 0.446 42 A N 1.398 124.151 122.820 -0.112 0.000 1.882 42 A HA -0.283 4.003 4.320 -0.055 0.000 0.220 42 A C 2.129 179.679 177.584 -0.058 0.000 1.253 42 A CA 2.347 54.338 52.037 -0.077 0.000 0.664 42 A CB -1.260 17.691 19.000 -0.082 0.000 0.838 42 A HN 0.509 nan 8.150 nan 0.000 0.460 43 L N 0.703 121.863 121.223 -0.105 0.000 2.034 43 L HA -0.233 4.074 4.340 -0.055 0.000 0.217 43 L C 2.817 179.646 176.870 -0.068 0.000 1.077 43 L CA 3.195 57.963 54.840 -0.119 0.000 0.769 43 L CB -0.775 41.086 42.059 -0.329 0.000 0.890 43 L HN 0.638 nan 8.230 nan 0.000 0.435 44 S N -2.711 112.923 115.700 -0.109 0.000 2.436 44 S HA -0.175 4.262 4.470 -0.055 0.000 0.228 44 S C 1.912 176.517 174.600 0.009 0.000 1.014 44 S CA 0.976 59.142 58.200 -0.056 0.000 0.950 44 S CB -0.492 62.658 63.200 -0.083 0.000 0.784 44 S HN 0.547 nan 8.310 nan 0.000 0.504 45 Q N 1.006 120.803 119.800 -0.005 0.000 2.226 45 Q HA 0.031 4.337 4.340 -0.055 0.000 0.204 45 Q C 1.428 177.446 176.000 0.029 0.000 0.975 45 Q CA 1.368 57.172 55.803 0.003 0.000 0.866 45 Q CB -0.898 27.832 28.738 -0.014 0.000 0.915 45 Q HN 0.717 nan 8.270 nan 0.000 0.440 46 V N -0.012 119.944 119.914 0.070 0.000 3.219 46 V HA 0.587 4.674 4.120 -0.055 0.000 0.377 46 V C 0.853 177.019 176.094 0.121 0.000 1.275 46 V CA 0.653 63.002 62.300 0.082 0.000 1.366 46 V CB -0.525 31.382 31.823 0.140 0.000 1.282 46 V HN 0.497 nan 8.190 nan 0.000 0.487 47 A N -0.294 122.594 122.820 0.113 0.000 2.487 47 A HA 0.182 4.469 4.320 -0.055 0.000 0.192 47 A C 1.014 178.652 177.584 0.092 0.000 1.709 47 A CA 0.290 52.411 52.037 0.140 0.000 1.105 47 A CB -0.139 19.037 19.000 0.293 0.000 1.081 47 A HN 0.348 nan 8.150 nan 0.000 0.445 48 N N 0.622 119.357 118.700 0.058 0.000 2.707 48 N HA -0.218 4.489 4.740 -0.055 0.000 0.245 48 N C 0.178 175.713 175.510 0.043 0.000 1.103 48 N CA 2.034 55.106 53.050 0.037 0.000 0.882 48 N CB -0.989 37.514 38.487 0.027 0.000 1.160 48 N HN 1.008 nan 8.380 nan 0.000 0.587 49 E N 0.405 120.645 120.200 0.066 0.000 2.028 49 E HA 0.419 4.735 4.350 -0.055 0.000 0.266 49 E C -2.649 173.979 176.600 0.047 0.000 0.962 49 E CA -2.001 54.436 56.400 0.062 0.000 0.784 49 E CB 0.515 30.266 29.700 0.085 0.000 1.114 49 E HN -0.013 nan 8.360 nan 0.000 0.414 50 P HA -0.145 nan 4.420 nan 0.000 0.252 50 P C -0.616 176.682 177.300 -0.003 0.000 1.126 50 P CA 0.637 63.737 63.100 0.000 0.000 0.777 50 P CB 0.000 31.700 31.700 -0.001 0.000 0.711 51 I N 3.529 124.075 120.570 -0.040 0.000 2.488 51 I HA 0.304 4.440 4.170 -0.055 0.000 0.299 51 I C 0.806 176.869 176.117 -0.090 0.000 0.984 51 I CA -0.022 61.232 61.300 -0.077 0.000 1.250 51 I CB 1.442 39.314 38.000 -0.213 0.000 1.389 51 I HN 0.160 nan 8.210 nan 0.000 0.488 52 T N 5.031 119.557 114.554 -0.047 0.000 2.848 52 T HA 0.541 4.858 4.350 -0.055 0.000 0.285 52 T C -0.219 174.508 174.700 0.046 0.000 0.995 52 T CA -0.497 61.603 62.100 0.001 0.000 0.970 52 T CB 2.024 70.939 68.868 0.078 0.000 0.976 52 T HN 0.405 nan 8.240 nan 0.000 0.441 53 V N 0.289 120.223 119.914 0.033 0.000 2.973 53 V HA 0.814 4.900 4.120 -0.055 0.000 0.314 53 V C -1.057 175.201 176.094 0.274 0.000 1.066 53 V CA -0.782 61.573 62.300 0.091 0.000 1.021 53 V CB 0.980 32.824 31.823 0.035 0.000 1.076 53 V HN 0.711 nan 8.190 nan 0.000 0.462 54 F N 2.422 122.332 119.950 -0.068 0.000 2.610 54 F HA 0.609 5.095 4.527 -0.069 0.000 0.355 54 F C 0.429 176.347 175.800 0.197 0.000 1.140 54 F CA -0.809 57.208 58.000 0.029 0.000 1.037 54 F CB 1.175 40.113 39.000 -0.103 0.000 1.287 54 F HN 1.039 nan 8.300 nan 0.000 0.457 55 C N 1.223 120.613 119.300 0.151 0.000 2.362 55 C HA 0.911 5.337 4.460 -0.055 0.000 0.363 55 C C 0.833 175.798 174.990 -0.043 0.000 1.220 55 C CA -0.406 58.601 59.018 -0.018 0.000 2.379 55 C CB 0.871 28.244 27.740 -0.611 0.000 2.351 55 C HN 0.936 nan 8.230 nan 0.000 0.582 56 A N 1.167 123.950 122.820 -0.061 0.000 3.106 56 A HA 0.719 5.006 4.320 -0.055 0.000 0.306 56 A C 0.608 178.150 177.584 -0.069 0.000 1.192 56 A CA 0.354 52.412 52.037 0.036 0.000 0.994 56 A CB -0.842 18.285 19.000 0.212 0.000 1.107 56 A HN 2.479 nan 8.150 nan 0.000 0.585 57 G N 0.717 109.391 108.800 -0.210 0.000 2.936 57 G HA2 0.129 4.056 3.960 -0.055 0.000 0.227 57 G HA3 0.129 4.056 3.960 -0.055 0.000 0.227 57 G C -0.342 174.389 174.900 -0.282 0.000 3.708 57 G CA -1.110 43.899 45.100 -0.151 0.000 0.519 57 G HN 0.457 nan 8.290 nan 0.000 0.369 58 R N 1.706 122.069 120.500 -0.229 0.000 3.955 58 R HA 0.125 4.431 4.340 -0.055 0.000 0.170 58 R C 0.785 177.110 176.300 0.042 0.000 1.821 58 R CA 0.487 56.474 56.100 -0.188 0.000 1.329 58 R CB -0.909 29.350 30.300 -0.068 0.000 1.345 58 R HN 0.477 nan 8.270 nan 0.000 0.763 59 T N -1.225 113.401 114.554 0.120 0.000 2.851 59 T HA 0.113 4.429 4.350 -0.055 0.000 0.298 59 T C 0.329 175.228 174.700 0.332 0.000 0.977 59 T CA -0.936 61.323 62.100 0.264 0.000 1.126 59 T CB 1.074 70.152 68.868 0.350 0.000 0.916 59 T HN 0.443 nan 8.240 nan 0.000 0.529 60 D N 2.789 123.332 120.400 0.239 0.000 2.399 60 D HA 0.504 5.111 4.640 -0.055 0.000 0.288 60 D C 0.260 176.689 176.300 0.215 0.000 1.197 60 D CA -0.902 53.229 54.000 0.218 0.000 1.081 60 D CB -0.100 40.797 40.800 0.161 0.000 1.139 60 D HN 0.804 nan 8.370 nan 0.000 0.554 61 A N -1.298 121.622 122.820 0.166 0.000 2.450 61 A HA 0.502 4.789 4.320 -0.055 0.000 0.255 61 A C 1.233 178.896 177.584 0.132 0.000 1.096 61 A CA -0.035 52.101 52.037 0.164 0.000 0.778 61 A CB -0.821 18.248 19.000 0.115 0.000 1.031 61 A HN 1.335 nan 8.150 nan 0.000 0.494 62 G N 1.127 110.018 108.800 0.152 0.000 2.160 62 G HA2 -0.126 3.801 3.960 -0.055 0.000 0.251 62 G HA3 -0.126 3.801 3.960 -0.055 0.000 0.251 62 G C 0.034 175.026 174.900 0.154 0.000 1.008 62 G CA 0.285 45.463 45.100 0.131 0.000 0.724 62 G HN 1.357 nan 8.290 nan 0.000 0.514 63 V N 1.274 121.294 119.914 0.175 0.000 2.435 63 V HA 0.483 4.570 4.120 -0.055 0.000 0.290 63 V C 0.587 176.767 176.094 0.143 0.000 1.030 63 V CA -0.930 61.460 62.300 0.150 0.000 0.881 63 V CB 1.455 33.384 31.823 0.176 0.000 0.983 63 V HN 0.402 nan 8.190 nan 0.000 0.445 64 H N 1.924 120.818 119.070 -0.293 0.000 2.496 64 H HA 0.693 5.215 4.556 -0.056 0.000 0.342 64 H C 0.199 175.290 175.328 -0.394 0.000 1.170 64 H CA -0.363 55.451 56.048 -0.389 0.000 1.274 64 H CB 2.303 31.794 29.762 -0.453 0.000 1.538 64 H HN 0.806 nan 8.280 nan 0.000 0.542 65 G N -0.662 107.787 108.800 -0.586 0.000 2.620 65 G HA2 0.374 4.300 3.960 -0.055 0.000 0.301 65 G HA3 0.374 4.300 3.960 -0.055 0.000 0.301 65 G C 0.135 174.938 174.900 -0.162 0.000 1.347 65 G CA -0.551 44.318 45.100 -0.385 0.000 0.971 65 G HN 0.669 nan 8.290 nan 0.000 0.488 66 T N -2.102 112.453 114.554 0.002 0.000 3.328 66 T HA 0.373 4.690 4.350 -0.055 0.000 0.305 66 T C 1.120 175.871 174.700 0.086 0.000 0.939 66 T CA 0.896 63.019 62.100 0.038 0.000 0.950 66 T CB 0.553 69.421 68.868 0.000 0.000 1.182 66 T HN 1.284 nan 8.240 nan 0.000 0.545 67 G N 0.176 109.039 108.800 0.104 0.000 3.873 67 G HA2 0.176 4.103 3.960 -0.055 0.000 0.232 67 G HA3 0.176 4.103 3.960 -0.055 0.000 0.232 67 G C 0.195 175.214 174.900 0.198 0.000 1.097 67 G CA -0.272 44.923 45.100 0.158 0.000 0.889 67 G HN 0.313 nan 8.290 nan 0.000 0.532 68 Q N 1.443 121.369 119.800 0.210 0.000 2.269 68 Q HA 0.189 4.496 4.340 -0.055 0.000 0.300 68 Q C -0.482 175.676 176.000 0.263 0.000 1.070 68 Q CA 0.668 56.627 55.803 0.261 0.000 0.957 68 Q CB 1.200 30.258 28.738 0.534 0.000 1.131 68 Q HN 0.123 nan 8.270 nan 0.000 0.377 69 V N 4.725 124.785 119.914 0.244 0.000 2.604 69 V HA 0.586 4.673 4.120 -0.055 0.000 0.305 69 V C 0.007 176.249 176.094 0.246 0.000 1.043 69 V CA -0.753 61.691 62.300 0.240 0.000 0.888 69 V CB 1.881 33.944 31.823 0.401 0.000 0.995 69 V HN 0.610 nan 8.190 nan 0.000 0.429 70 V N 2.301 122.340 119.914 0.209 0.000 3.074 70 V HA 0.948 5.035 4.120 -0.055 0.000 0.314 70 V C -0.805 175.501 176.094 0.354 0.000 1.117 70 V CA -0.484 61.997 62.300 0.300 0.000 1.014 70 V CB 2.001 33.999 31.823 0.292 0.000 1.057 70 V HN 1.187 nan 8.190 nan 0.000 0.438 71 H N 1.043 120.282 119.070 0.281 0.000 2.990 71 H HA 0.942 5.461 4.556 -0.060 0.000 0.343 71 H C -1.082 174.450 175.328 0.341 0.000 1.270 71 H CA -0.530 55.665 56.048 0.246 0.000 1.118 71 H CB 2.118 32.028 29.762 0.248 0.000 1.861 71 H HN 1.331 nan 8.280 nan 0.000 0.544 72 F N -3.062 116.708 119.950 -0.301 0.000 2.900 72 F HA 0.750 5.242 4.527 -0.059 0.000 0.321 72 F C -1.458 174.230 175.800 -0.187 0.000 1.160 72 F CA -0.496 57.274 58.000 -0.382 0.000 0.890 72 F CB 0.427 39.267 39.000 -0.267 0.000 1.334 72 F HN 0.952 nan 8.300 nan 0.000 0.459 73 E N -0.435 119.710 120.200 -0.091 0.000 2.221 73 E HA 0.801 5.118 4.350 -0.055 0.000 0.268 73 E C -1.161 175.492 176.600 0.088 0.000 0.933 73 E CA -0.501 55.844 56.400 -0.091 0.000 0.809 73 E CB 1.768 nan 29.700 nan 0.000 1.190 73 E HN 1.176 nan 8.360 nan 0.000 0.406 74 T N -1.134 113.486 114.554 0.111 0.000 2.886 74 T HA 0.348 4.665 4.350 -0.055 0.000 0.330 74 T C 0.395 175.265 174.700 0.283 0.000 1.488 74 T CA 0.444 62.685 62.100 0.234 0.000 1.054 74 T CB 1.732 70.821 68.868 0.369 0.000 1.348 74 T HN 0.524 nan 8.240 nan 0.000 0.489 75 T N 1.613 116.308 114.554 0.234 0.000 3.081 75 T HA 0.494 4.811 4.350 -0.055 0.000 0.255 75 T C 0.843 175.759 174.700 0.360 0.000 1.113 75 T CA 0.828 63.072 62.100 0.241 0.000 1.082 75 T CB -0.617 68.322 68.868 0.119 0.000 0.939 75 T HN 0.840 nan 8.240 nan 0.000 0.506 76 A N 1.040 124.053 122.820 0.322 0.000 2.313 76 A HA 0.653 4.940 4.320 -0.055 0.000 0.261 76 A C -0.221 177.439 177.584 0.127 0.000 1.090 76 A CA -0.469 51.701 52.037 0.222 0.000 0.807 76 A CB 0.415 19.543 19.000 0.213 0.000 1.055 76 A HN 0.866 nan 8.150 nan 0.000 0.492 77 L N -1.084 120.105 121.223 -0.057 0.000 2.422 77 L HA 1.006 5.312 4.340 -0.055 0.000 0.264 77 L C -0.666 176.030 176.870 -0.291 0.000 0.984 77 L CA -1.216 53.465 54.840 -0.265 0.000 0.819 77 L CB 0.968 42.828 42.059 -0.330 0.000 1.330 77 L HN 0.995 nan 8.230 nan 0.000 0.410 78 R N 0.420 120.701 120.500 -0.365 0.000 2.987 78 R HA 0.638 4.945 4.340 -0.055 0.000 0.248 78 R C -0.464 175.664 176.300 -0.287 0.000 1.264 78 R CA -1.058 54.760 56.100 -0.470 0.000 1.026 78 R CB 0.745 30.422 30.300 -1.038 0.000 1.286 78 R HN 0.819 nan 8.270 nan 0.000 0.483 79 K N 1.404 121.655 120.400 -0.248 0.000 2.699 79 K HA 0.156 4.443 4.320 -0.055 0.000 0.210 79 K C -1.045 175.510 176.600 -0.075 0.000 1.076 79 K CA -0.003 56.206 56.287 -0.130 0.000 1.109 79 K CB -0.241 32.195 32.500 -0.106 0.000 0.862 79 K HN 0.550 nan 8.250 nan 0.000 0.470 80 D N -0.084 120.282 120.400 -0.057 0.000 2.956 80 D HA -0.228 4.379 4.640 -0.055 0.000 0.240 80 D C 0.103 176.418 176.300 0.025 0.000 1.141 80 D CA 0.991 55.027 54.000 0.060 0.000 0.820 80 D CB -1.290 39.564 40.800 0.090 0.000 0.988 80 D HN 0.409 nan 8.370 nan 0.000 0.417 81 A N -0.285 122.515 122.820 -0.034 0.000 1.429 81 A HA 0.547 4.834 4.320 -0.055 0.000 0.212 81 A C 1.836 179.394 177.584 -0.044 0.000 1.863 81 A CA 1.129 53.149 52.037 -0.029 0.000 1.494 81 A CB -0.684 18.277 19.000 -0.066 0.000 1.413 81 A HN 0.608 nan 8.150 nan 0.000 0.338 82 A N -0.338 122.371 122.820 -0.186 0.000 1.908 82 A HA -0.152 4.134 4.320 -0.055 0.000 0.218 82 A C 1.977 179.602 177.584 0.068 0.000 1.181 82 A CA 1.708 53.630 52.037 -0.192 0.000 0.627 82 A CB -1.180 17.516 19.000 -0.506 0.000 0.818 82 A HN 0.790 nan 8.150 nan 0.000 0.445 83 W N -0.733 120.584 121.300 0.028 0.000 2.381 83 W HA -0.117 4.513 4.660 -0.050 0.000 0.301 83 W C 2.794 179.330 176.519 0.029 0.000 1.205 83 W CA 1.038 58.412 57.345 0.050 0.000 1.285 83 W CB -0.220 29.280 29.460 0.066 0.000 1.133 83 W HN 0.433 nan 8.180 nan 0.000 0.521 84 T N -0.022 114.688 114.554 0.260 0.000 3.139 84 T HA -0.073 4.244 4.350 -0.055 0.000 0.226 84 T C 1.751 176.513 174.700 0.103 0.000 1.010 84 T CA 0.919 63.112 62.100 0.155 0.000 1.487 84 T CB -0.767 68.181 68.868 0.133 0.000 1.204 84 T HN -0.024 nan 8.240 nan 0.000 0.437 85 L N 0.752 122.018 121.223 0.072 0.000 2.081 85 L HA 0.050 4.357 4.340 -0.055 0.000 0.212 85 L C 2.673 179.564 176.870 0.035 0.000 1.080 85 L CA 1.759 56.624 54.840 0.043 0.000 0.754 85 L CB -0.913 41.161 42.059 0.025 0.000 0.893 85 L HN 0.645 nan 8.230 nan 0.000 0.433 86 G N -0.783 108.038 108.800 0.035 0.000 2.604 86 G HA2 -0.249 3.678 3.960 -0.055 0.000 0.216 86 G HA3 -0.249 3.678 3.960 -0.055 0.000 0.216 86 G C 1.406 176.331 174.900 0.043 0.000 1.265 86 G CA 1.403 46.516 45.100 0.021 0.000 0.804 86 G HN 0.249 nan 8.290 nan 0.000 0.579 87 V N 3.175 123.143 119.914 0.090 0.000 2.258 87 V HA -0.395 3.692 4.120 -0.055 0.000 0.252 87 V C 2.522 178.633 176.094 0.028 0.000 1.039 87 V CA 2.933 65.280 62.300 0.079 0.000 1.060 87 V CB -1.472 30.421 31.823 0.116 0.000 0.690 87 V HN 0.726 nan 8.190 nan 0.000 0.482 88 N N 1.726 120.441 118.700 0.026 0.000 2.651 88 N HA -0.025 4.682 4.740 -0.055 0.000 0.193 88 N C 1.230 176.744 175.510 0.007 0.000 1.149 88 N CA 1.465 54.521 53.050 0.010 0.000 0.933 88 N CB -0.539 37.958 38.487 0.016 0.000 0.974 88 N HN 0.633 nan 8.380 nan 0.000 0.448 89 A N 1.120 123.946 122.820 0.010 0.000 1.874 89 A HA 0.011 4.298 4.320 -0.055 0.000 0.214 89 A C 1.610 179.191 177.584 -0.005 0.000 1.189 89 A CA 0.918 52.957 52.037 0.003 0.000 0.615 89 A CB -0.584 18.417 19.000 0.003 0.000 0.830 89 A HN 0.334 nan 8.150 nan 0.000 0.443 90 N N -0.403 118.293 118.700 -0.006 0.000 2.485 90 N HA 0.250 4.957 4.740 -0.055 0.000 0.199 90 N C -0.593 174.900 175.510 -0.029 0.000 1.236 90 N CA 0.200 53.240 53.050 -0.018 0.000 0.852 90 N CB -0.087 38.389 38.487 -0.017 0.000 1.018 90 N HN 0.394 nan 8.380 nan 0.000 0.457 91 L N 0.500 121.709 121.223 -0.023 0.000 2.346 91 L HA 0.517 4.824 4.340 -0.055 0.000 0.276 91 L C -2.246 174.616 176.870 -0.012 0.000 1.006 91 L CA -2.235 52.587 54.840 -0.030 0.000 0.817 91 L CB 1.965 44.008 42.059 -0.028 0.000 1.272 91 L HN -0.144 nan 8.230 nan 0.000 0.421 92 P HA 0.064 nan 4.420 nan 0.000 0.271 92 P C 0.808 178.124 177.300 0.026 0.000 1.216 92 P CA -0.216 62.896 63.100 0.021 0.000 0.771 92 P CB 0.788 32.528 31.700 0.066 0.000 0.864 93 G N 2.324 111.131 108.800 0.010 0.000 2.663 93 G HA2 -0.222 3.705 3.960 -0.055 0.000 0.212 93 G HA3 -0.222 3.705 3.960 -0.055 0.000 0.212 93 G C 0.383 175.282 174.900 -0.001 0.000 1.142 93 G CA 0.527 45.629 45.100 0.002 0.000 0.762 93 G HN 0.602 nan 8.290 nan 0.000 0.551 94 D N -0.993 119.413 120.400 0.010 0.000 2.469 94 D HA 0.107 4.714 4.640 -0.055 0.000 0.213 94 D C 0.525 176.865 176.300 0.067 0.000 1.135 94 D CA -0.295 53.701 54.000 -0.006 0.000 0.834 94 D CB 0.436 41.170 40.800 -0.110 0.000 1.009 94 D HN 0.190 nan 8.370 nan 0.000 0.507 95 I N 1.115 121.731 120.570 0.076 0.000 2.465 95 I HA 0.710 4.847 4.170 -0.055 0.000 0.291 95 I C -0.384 175.757 176.117 0.040 0.000 1.014 95 I CA -1.065 60.280 61.300 0.074 0.000 1.093 95 I CB 1.421 39.423 38.000 0.004 0.000 1.267 95 I HN -0.003 nan 8.210 nan 0.000 0.431 96 A N 5.806 128.658 122.820 0.053 0.000 2.479 96 A HA 0.866 5.153 4.320 -0.055 0.000 0.296 96 A C -0.818 176.777 177.584 0.019 0.000 1.121 96 A CA -0.544 51.512 52.037 0.032 0.000 0.743 96 A CB 1.780 20.803 19.000 0.038 0.000 1.323 96 A HN 0.362 nan 8.150 nan 0.000 0.415 97 V N 0.382 120.299 119.914 0.006 0.000 2.837 97 V HA 0.482 4.569 4.120 -0.055 0.000 0.310 97 V C 1.093 177.183 176.094 -0.007 0.000 1.059 97 V CA -0.318 61.964 62.300 -0.029 0.000 1.004 97 V CB 1.435 33.252 31.823 -0.011 0.000 1.045 97 V HN 1.032 nan 8.190 nan 0.000 0.465 98 R N 0.849 121.313 120.500 -0.060 0.000 2.276 98 R HA 0.271 4.577 4.340 -0.055 0.000 0.195 98 R C -0.313 176.111 176.300 0.205 0.000 0.908 98 R CA 0.347 56.492 56.100 0.074 0.000 1.083 98 R CB 0.867 31.258 30.300 0.152 0.000 1.182 98 R HN 0.857 nan 8.270 nan 0.000 0.608 99 W N -1.627 119.719 121.300 0.076 0.000 2.982 99 W HA 0.563 5.187 4.660 -0.059 0.000 0.344 99 W C -1.970 174.592 176.519 0.072 0.000 1.215 99 W CA -0.943 56.441 57.345 0.066 0.000 1.182 99 W CB 0.398 29.887 29.460 0.047 0.000 1.437 99 W HN -0.244 nan 8.180 nan 0.000 0.570 100 V N 1.610 121.835 119.914 0.519 0.000 3.114 100 V HA 0.866 4.953 4.120 -0.055 0.000 0.308 100 V C -1.728 174.649 176.094 0.472 0.000 1.168 100 V CA -0.802 61.728 62.300 0.382 0.000 1.015 100 V CB 2.327 34.284 31.823 0.223 0.000 1.050 100 V HN 0.665 nan 8.190 nan 0.000 0.433 101 K N 1.989 122.588 120.400 0.331 0.000 2.565 101 K HA 0.513 4.800 4.320 -0.055 0.000 0.251 101 K C -0.704 175.936 176.600 0.067 0.000 0.956 101 K CA 0.180 56.575 56.287 0.180 0.000 0.809 101 K CB 1.696 34.275 32.500 0.130 0.000 1.267 101 K HN 0.962 nan 8.250 nan 0.000 0.438 102 T N 1.371 115.957 114.554 0.053 0.000 2.825 102 T HA 0.267 4.584 4.350 -0.055 0.000 0.270 102 T C 0.626 175.327 174.700 0.002 0.000 0.919 102 T CA -0.570 61.550 62.100 0.033 0.000 1.159 102 T CB -0.717 68.186 68.868 0.058 0.000 0.889 102 T HN 0.378 nan 8.240 nan 0.000 0.565 103 V N 1.272 121.165 119.914 -0.035 0.000 2.539 103 V HA 0.681 4.768 4.120 -0.055 0.000 0.292 103 V C -2.488 173.625 176.094 0.032 0.000 1.045 103 V CA -2.858 59.401 62.300 -0.068 0.000 0.945 103 V CB 1.141 32.800 31.823 -0.273 0.000 0.993 103 V HN 0.551 nan 8.190 nan 0.000 0.464 104 P HA 0.193 nan 4.420 nan 0.000 0.271 104 P C 0.030 177.438 177.300 0.180 0.000 1.220 104 P CA 0.130 63.300 63.100 0.116 0.000 0.768 104 P CB 0.907 32.659 31.700 0.086 0.000 0.848 105 D N 2.538 122.999 120.400 0.102 0.000 2.276 105 D HA -0.296 4.311 4.640 -0.055 0.000 0.200 105 D C 0.832 177.197 176.300 0.109 0.000 1.004 105 D CA 2.046 56.092 54.000 0.077 0.000 0.898 105 D CB -1.145 39.668 40.800 0.022 0.000 0.906 105 D HN 0.522 nan 8.370 nan 0.000 0.457 106 D N -1.584 118.913 120.400 0.163 0.000 2.349 106 D HA -0.051 4.555 4.640 -0.055 0.000 0.224 106 D C 0.327 176.822 176.300 0.325 0.000 1.029 106 D CA -0.457 53.652 54.000 0.181 0.000 0.879 106 D CB -0.372 40.511 40.800 0.138 0.000 0.906 106 D HN 0.277 nan 8.370 nan 0.000 0.528 107 F N 1.395 121.472 119.950 0.212 0.000 2.380 107 F HA 0.437 4.941 4.527 -0.038 0.000 0.325 107 F C -0.176 175.545 175.800 -0.131 0.000 1.136 107 F CA -0.478 57.557 58.000 0.059 0.000 1.171 107 F CB 0.865 39.803 39.000 -0.104 0.000 1.230 107 F HN -0.018 nan 8.300 nan 0.000 0.554 108 H N 2.982 121.120 119.070 -1.553 0.000 2.974 108 H HA 0.528 5.065 4.556 -0.032 0.000 0.366 108 H C -0.265 174.065 175.328 -1.663 0.000 1.155 108 H CA -0.322 54.883 56.048 -1.406 0.000 1.186 108 H CB 2.007 31.461 29.762 -0.514 0.000 1.799 108 H HN 0.724 nan 8.280 nan 0.000 0.541 109 A N 4.277 126.797 122.820 -0.499 0.000 1.831 109 A HA -0.041 4.246 4.320 -0.055 0.000 0.213 109 A C 2.294 180.020 177.584 0.237 0.000 1.223 109 A CA 1.336 53.383 52.037 0.016 0.000 0.604 109 A CB -0.478 18.756 19.000 0.390 0.000 0.878 109 A HN 0.723 nan 8.150 nan 0.000 0.450 110 R N -1.707 118.969 120.500 0.295 0.000 2.080 110 R HA -0.144 4.163 4.340 -0.055 0.000 0.236 110 R C 1.842 178.131 176.300 -0.017 0.000 1.137 110 R CA 2.177 58.353 56.100 0.127 0.000 0.943 110 R CB -0.431 30.011 30.300 0.237 0.000 0.846 110 R HN 0.484 nan 8.270 nan 0.000 0.431 111 F N -0.439 119.048 119.950 -0.772 0.000 2.187 111 F HA 0.043 4.563 4.527 -0.013 0.000 0.295 111 F C 2.534 178.191 175.800 -0.239 0.000 1.091 111 F CA 0.939 58.613 58.000 -0.544 0.000 1.308 111 F CB -0.598 37.991 39.000 -0.685 0.000 1.030 111 F HN -0.051 nan 8.300 nan 0.000 0.487 112 S N -0.112 115.568 115.700 -0.033 0.000 2.447 112 S HA 0.086 4.523 4.470 -0.055 0.000 0.233 112 S C 1.227 175.931 174.600 0.173 0.000 1.006 112 S CA 0.365 58.588 58.200 0.039 0.000 0.957 112 S CB -0.778 62.267 63.200 -0.259 0.000 0.773 112 S HN 0.258 nan 8.310 nan 0.000 0.507 113 A N 1.031 123.920 122.820 0.116 0.000 2.609 113 A HA 0.149 4.436 4.320 -0.055 0.000 0.232 113 A C 1.348 178.808 177.584 -0.207 0.000 1.041 113 A CA 0.934 52.810 52.037 -0.269 0.000 0.753 113 A CB 0.037 18.908 19.000 -0.214 0.000 0.966 113 A HN 0.276 nan 8.150 nan 0.000 0.510 114 T N -0.423 113.959 114.554 -0.286 0.000 2.987 114 T HA 0.540 4.857 4.350 -0.055 0.000 0.248 114 T C 0.289 174.900 174.700 -0.149 0.000 0.997 114 T CA 1.311 63.322 62.100 -0.148 0.000 1.013 114 T CB -0.159 68.663 68.868 -0.076 0.000 1.077 114 T HN 2.068 nan 8.240 nan 0.000 0.483 115 A N 0.520 123.231 122.820 -0.181 0.000 2.590 115 A HA 0.713 5.000 4.320 -0.055 0.000 0.296 115 A C -1.184 176.354 177.584 -0.077 0.000 1.050 115 A CA -0.886 51.077 52.037 -0.124 0.000 0.697 115 A CB 1.141 20.076 19.000 -0.107 0.000 1.277 115 A HN 0.311 nan 8.150 nan 0.000 0.411 116 R N -0.439 120.089 120.500 0.046 0.000 2.782 116 R HA 0.833 5.139 4.340 -0.055 0.000 0.258 116 R C -0.439 175.993 176.300 0.220 0.000 1.055 116 R CA -0.898 55.297 56.100 0.158 0.000 1.065 116 R CB 1.732 32.266 30.300 0.389 0.000 1.172 116 R HN 0.690 nan 8.270 nan 0.000 0.510 117 R N 1.403 121.964 120.500 0.101 0.000 2.531 117 R HA 0.248 4.554 4.340 -0.055 0.000 0.293 117 R C -1.867 174.415 176.300 -0.030 0.000 1.124 117 R CA -0.265 55.892 56.100 0.095 0.000 0.945 117 R CB 0.514 30.824 30.300 0.017 0.000 1.195 117 R HN 0.494 nan 8.270 nan 0.000 0.433 118 Y N 1.806 122.116 120.300 0.018 0.000 2.519 118 Y HA 0.637 5.150 4.550 -0.061 0.000 0.324 118 Y C 0.311 176.249 175.900 0.063 0.000 1.214 118 Y CA -0.592 57.500 58.100 -0.013 0.000 1.260 118 Y CB 1.818 40.180 38.460 -0.164 0.000 1.311 118 Y HN 0.296 nan 8.280 nan 0.000 0.505 119 R N 0.929 121.595 120.500 0.278 0.000 2.533 119 R HA 0.310 4.616 4.340 -0.055 0.000 0.288 119 R C -2.184 174.306 176.300 0.316 0.000 1.039 119 R CA -0.880 55.368 56.100 0.246 0.000 0.909 119 R CB 1.726 32.129 30.300 0.171 0.000 1.195 119 R HN 0.622 nan 8.270 nan 0.000 0.438 120 Y N 4.263 124.624 120.300 0.100 0.000 2.352 120 Y HA 0.469 4.985 4.550 -0.055 0.000 0.339 120 Y C -0.531 175.422 175.900 0.089 0.000 0.992 120 Y CA -0.862 57.281 58.100 0.071 0.000 1.100 120 Y CB 1.116 39.581 38.460 0.007 0.000 1.192 120 Y HN 0.356 nan 8.280 nan 0.000 0.458 121 I N 6.754 127.162 120.570 -0.271 0.000 2.648 121 I HA 0.531 4.668 4.170 -0.055 0.000 0.304 121 I C -0.474 175.564 176.117 -0.131 0.000 1.009 121 I CA -1.134 60.095 61.300 -0.118 0.000 1.114 121 I CB 1.484 39.422 38.000 -0.102 0.000 1.293 121 I HN 0.556 nan 8.210 nan 0.000 0.449 122 I N 1.642 122.296 120.570 0.141 0.000 2.743 122 I HA 0.369 4.505 4.170 -0.055 0.000 0.292 122 I C -1.065 175.295 176.117 0.405 0.000 1.343 122 I CA -0.932 60.501 61.300 0.222 0.000 1.038 122 I CB 2.193 40.290 38.000 0.161 0.000 1.311 122 I HN 0.306 nan 8.210 nan 0.000 0.426 123 Y N 4.278 124.717 120.300 0.232 0.000 2.188 123 Y HA 0.327 4.844 4.550 -0.056 0.000 0.360 123 Y C 0.693 176.655 175.900 0.104 0.000 1.324 123 Y CA -0.090 58.048 58.100 0.063 0.000 1.726 123 Y CB 0.749 39.320 38.460 0.185 0.000 1.536 123 Y HN 0.847 nan 8.280 nan 0.000 0.628 124 N N -1.644 116.989 118.700 -0.112 0.000 1.899 124 N HA -0.021 4.685 4.740 -0.055 0.000 0.223 124 N C 0.420 175.804 175.510 -0.210 0.000 1.411 124 N CA 0.140 53.133 53.050 -0.096 0.000 0.737 124 N CB -0.461 38.004 38.487 -0.036 0.000 1.100 124 N HN 0.617 nan 8.380 nan 0.000 0.527 125 H N 0.759 119.438 119.070 -0.651 0.000 2.543 125 H HA 0.166 4.689 4.556 -0.056 0.000 0.286 125 H C 1.141 176.380 175.328 -0.149 0.000 1.037 125 H CA 1.756 57.531 56.048 -0.455 0.000 1.250 125 H CB 0.234 29.587 29.762 -0.683 0.000 1.373 125 H HN 0.150 nan 8.280 nan 0.000 0.580 126 R N -1.577 118.980 120.500 0.094 0.000 3.653 126 R HA -0.160 4.147 4.340 -0.055 0.000 0.485 126 R C -1.044 175.473 176.300 0.361 0.000 0.840 126 R CA 0.883 57.110 56.100 0.211 0.000 1.409 126 R CB -1.514 28.839 30.300 0.088 0.000 2.089 126 R HN 0.283 nan 8.270 nan 0.000 0.482 127 L N 2.881 124.263 121.223 0.264 0.000 2.462 127 L HA 0.344 4.651 4.340 -0.055 0.000 0.255 127 L C -0.085 176.725 176.870 -0.100 0.000 1.076 127 L CA -0.752 54.154 54.840 0.111 0.000 0.920 127 L CB 1.258 43.373 42.059 0.093 0.000 1.214 127 L HN 0.154 nan 8.230 nan 0.000 0.472 128 R N 2.193 122.380 120.500 -0.521 0.000 2.807 128 R HA -0.114 4.193 4.340 -0.055 0.000 0.234 128 R C -2.532 173.722 176.300 -0.077 0.000 0.862 128 R CA -0.558 55.172 56.100 -0.617 0.000 1.034 128 R CB -0.787 29.360 30.300 -0.256 0.000 0.918 128 R HN 0.182 nan 8.270 nan 0.000 0.405 129 P HA 0.157 nan 4.420 nan 0.000 0.279 129 P C -0.568 176.678 177.300 -0.091 0.000 1.276 129 P CA -0.122 62.913 63.100 -0.107 0.000 0.801 129 P CB 1.443 32.847 31.700 -0.493 0.000 1.127 130 A N -0.337 122.424 122.820 -0.099 0.000 2.390 130 A HA 0.377 4.663 4.320 -0.055 0.000 0.225 130 A C 1.434 178.981 177.584 -0.063 0.000 1.232 130 A CA 0.517 52.518 52.037 -0.060 0.000 0.964 130 A CB -0.825 18.151 19.000 -0.040 0.000 1.064 130 A HN 0.432 nan 8.150 nan 0.000 0.525 131 V N 0.916 120.775 119.914 -0.091 0.000 1.983 131 V HA 0.499 4.586 4.120 -0.055 0.000 0.237 131 V C 0.894 176.949 176.094 -0.065 0.000 1.601 131 V CA 0.728 62.984 62.300 -0.073 0.000 1.566 131 V CB -2.042 nan 31.823 nan 0.000 1.557 131 V HN 2.017 nan 8.190 nan 0.000 0.500 132 L N 2.691 123.887 121.223 -0.044 0.000 2.826 132 L HA 0.030 4.337 4.340 -0.055 0.000 0.520 132 L C 1.242 178.098 176.870 -0.024 0.000 1.002 132 L CA 1.056 55.880 54.840 -0.027 0.000 1.275 132 L CB -2.223 39.827 42.059 -0.016 0.000 1.319 132 L HN 2.043 nan 8.230 nan 0.000 0.648 133 S N 2.114 117.807 115.700 -0.011 0.000 2.248 133 S HA -0.026 4.411 4.470 -0.055 0.000 0.186 133 S C 0.966 175.575 174.600 0.015 0.000 1.369 133 S CA 0.957 59.159 58.200 0.003 0.000 2.325 133 S CB -0.346 62.862 63.200 0.013 0.000 0.513 133 S HN 1.656 nan 8.310 nan 0.000 0.352 134 K N 2.145 122.563 120.400 0.030 0.000 2.326 134 K HA 0.156 4.443 4.320 -0.055 0.000 0.245 134 K C 0.702 177.354 176.600 0.086 0.000 1.229 134 K CA 0.627 56.947 56.287 0.055 0.000 1.238 134 K CB -1.306 31.230 32.500 0.059 0.000 0.730 134 K HN 0.940 nan 8.250 nan 0.000 0.524 135 G N 0.598 109.399 108.800 0.002 0.000 2.407 135 G HA2 -0.039 3.887 3.960 -0.055 0.000 0.210 135 G HA3 -0.039 3.887 3.960 -0.055 0.000 0.210 135 G C 0.256 175.040 174.900 -0.193 0.000 1.015 135 G CA -0.217 44.784 45.100 -0.164 0.000 0.807 135 G HN 0.497 nan 8.290 nan 0.000 0.539 136 V N -3.306 116.520 119.914 -0.148 0.000 3.264 136 V HA 0.401 4.488 4.120 -0.055 0.000 0.212 136 V C 0.888 176.938 176.094 -0.074 0.000 1.617 136 V CA 1.232 63.469 62.300 -0.104 0.000 1.064 136 V CB -0.196 31.623 31.823 -0.008 0.000 1.059 136 V HN 2.338 nan 8.190 nan 0.000 0.482 137 T N 2.368 116.925 114.554 0.005 0.000 0.546 137 T HA -0.180 4.136 4.350 -0.055 0.000 0.773 137 T C -0.491 174.324 174.700 0.192 0.000 0.992 137 T CA 0.863 63.008 62.100 0.076 0.000 4.073 137 T CB -1.515 67.379 68.868 0.043 0.000 2.301 137 T HN 2.178 nan 8.240 nan 0.000 0.397 138 H N 4.409 123.534 119.070 0.092 0.000 2.569 138 H HA 0.761 5.283 4.556 -0.056 0.000 0.357 138 H C -1.217 174.101 175.328 -0.018 0.000 1.153 138 H CA -1.520 54.621 56.048 0.155 0.000 1.193 138 H CB 1.539 31.487 29.762 0.310 0.000 1.602 138 H HN 0.651 nan 8.280 nan 0.000 0.523 139 F N 3.190 122.861 119.950 -0.466 0.000 2.458 139 F HA 0.289 4.782 4.527 -0.056 0.000 0.330 139 F C -0.087 175.335 175.800 -0.631 0.000 1.082 139 F CA -0.508 57.131 58.000 -0.602 0.000 0.995 139 F CB 1.188 40.047 39.000 -0.236 0.000 1.170 139 F HN 0.593 nan 8.300 nan 0.000 0.478 140 Y N 0.861 120.765 120.300 -0.660 0.000 2.792 140 Y HA 0.030 4.548 4.550 -0.055 0.000 0.228 140 Y C 0.612 176.489 175.900 -0.038 0.000 0.963 140 Y CA -0.085 57.804 58.100 -0.351 0.000 1.002 140 Y CB -0.803 37.425 38.460 -0.387 0.000 1.061 140 Y HN 0.448 nan 8.280 nan 0.000 0.465 141 E N 4.076 124.404 120.200 0.214 0.000 2.653 141 E HA -0.053 4.264 4.350 -0.055 0.000 0.264 141 E C -2.545 174.234 176.600 0.299 0.000 0.949 141 E CA -1.258 55.282 56.400 0.234 0.000 0.953 141 E CB -0.543 29.301 29.700 0.240 0.000 0.925 141 E HN 0.121 nan 8.360 nan 0.000 0.475 142 P HA -0.027 nan 4.420 nan 0.000 0.267 142 P C -0.181 177.169 177.300 0.085 0.000 1.205 142 P CA 0.290 63.453 63.100 0.106 0.000 0.765 142 P CB 0.650 32.393 31.700 0.071 0.000 0.828 143 L N 1.900 123.133 121.223 0.017 0.000 2.488 143 L HA 0.512 4.818 4.340 -0.055 0.000 0.249 143 L C 1.046 177.883 176.870 -0.054 0.000 1.151 143 L CA -0.039 54.761 54.840 -0.067 0.000 0.806 143 L CB 0.464 42.450 42.059 -0.123 0.000 1.261 143 L HN 0.369 nan 8.230 nan 0.000 0.484 144 D N -0.651 119.689 120.400 -0.100 0.000 2.336 144 D HA 0.533 5.139 4.640 -0.055 0.000 0.248 144 D C 0.481 176.752 176.300 -0.049 0.000 1.326 144 D CA 0.228 54.185 54.000 -0.071 0.000 0.973 144 D CB 1.505 42.231 40.800 -0.124 0.000 1.255 144 D HN 0.699 nan 8.370 nan 0.000 0.558 145 A N 0.633 123.445 122.820 -0.014 0.000 1.841 145 A HA 0.172 4.459 4.320 -0.055 0.000 0.216 145 A C 2.527 180.135 177.584 0.040 0.000 1.199 145 A CA 3.010 55.054 52.037 0.012 0.000 0.621 145 A CB -1.071 17.937 19.000 0.013 0.000 0.835 145 A HN 1.373 nan 8.150 nan 0.000 0.445 146 E N -0.239 119.983 120.200 0.037 0.000 2.172 146 E HA -0.364 3.952 4.350 -0.055 0.000 0.213 146 E C 2.097 178.744 176.600 0.078 0.000 1.051 146 E CA 2.388 58.828 56.400 0.066 0.000 0.860 146 E CB -0.627 nan 29.700 nan 0.000 0.755 146 E HN 0.769 nan 8.360 nan 0.000 0.462 147 R N -1.234 119.282 120.500 0.025 0.000 2.065 147 R HA 0.046 4.353 4.340 -0.055 0.000 0.224 147 R C 2.827 179.129 176.300 0.002 0.000 1.161 147 R CA 1.392 57.492 56.100 -0.000 0.000 0.923 147 R CB -0.326 29.942 30.300 -0.053 0.000 0.822 147 R HN 0.401 nan 8.270 nan 0.000 0.437 148 M N 0.599 120.190 119.600 -0.013 0.000 3.446 148 M HA -0.409 4.038 4.480 -0.055 0.000 0.274 148 M C 2.382 178.695 176.300 0.021 0.000 0.990 148 M CA 2.149 57.445 55.300 -0.005 0.000 1.024 148 M CB -1.965 30.635 32.600 0.001 0.000 1.308 148 M HN 0.492 nan 8.290 nan 0.000 0.564 149 H N 0.286 119.336 119.070 -0.033 0.000 2.353 149 H HA -0.131 4.391 4.556 -0.056 0.000 0.300 149 H C 2.215 177.529 175.328 -0.023 0.000 1.090 149 H CA 2.192 58.220 56.048 -0.032 0.000 1.327 149 H CB -0.266 29.479 29.762 -0.030 0.000 1.383 149 H HN 0.451 nan 8.280 nan 0.000 0.508 150 R N 0.615 121.027 120.500 -0.147 0.000 2.119 150 R HA -0.155 4.152 4.340 -0.055 0.000 0.246 150 R C 2.364 178.557 176.300 -0.178 0.000 1.146 150 R CA 1.952 57.942 56.100 -0.184 0.000 0.962 150 R CB -0.353 29.936 30.300 -0.019 0.000 0.863 150 R HN 0.367 nan 8.270 nan 0.000 0.442 151 A N 0.073 122.830 122.820 -0.105 0.000 1.911 151 A HA 0.217 4.504 4.320 -0.055 0.000 0.212 151 A C 2.336 179.871 177.584 -0.082 0.000 1.189 151 A CA 0.826 52.826 52.037 -0.061 0.000 0.639 151 A CB -0.602 18.395 19.000 -0.005 0.000 0.839 151 A HN 0.507 nan 8.150 nan 0.000 0.449 152 A N -0.495 122.265 122.820 -0.100 0.000 1.892 152 A HA -0.204 4.082 4.320 -0.055 0.000 0.218 152 A C 1.624 179.150 177.584 -0.096 0.000 1.188 152 A CA 1.792 53.774 52.037 -0.092 0.000 0.631 152 A CB -0.659 18.289 19.000 -0.088 0.000 0.822 152 A HN 0.461 nan 8.150 nan 0.000 0.447 153 Q N -0.299 119.397 119.800 -0.173 0.000 2.424 153 Q HA 0.058 4.365 4.340 -0.055 0.000 0.164 153 Q C 0.461 176.412 176.000 -0.081 0.000 1.120 153 Q CA 0.865 56.574 55.803 -0.156 0.000 0.927 153 Q CB -0.952 27.602 28.738 -0.306 0.000 1.646 153 Q HN 0.870 nan 8.270 nan 0.000 0.453 154 C N -2.096 117.183 119.300 -0.035 0.000 4.500 154 C HA 0.154 4.581 4.460 -0.055 0.000 0.348 154 C C 1.020 176.019 174.990 0.015 0.000 2.083 154 C CA -0.333 58.677 59.018 -0.014 0.000 1.626 154 C CB -0.495 27.231 27.740 -0.023 0.000 2.593 154 C HN 0.554 nan 8.230 nan 0.000 0.551 155 L N 2.096 123.348 121.223 0.048 0.000 2.554 155 L HA 0.139 4.446 4.340 -0.055 0.000 0.226 155 L C 2.587 179.567 176.870 0.183 0.000 1.137 155 L CA 1.275 56.201 54.840 0.143 0.000 0.863 155 L CB -0.341 41.845 42.059 0.211 0.000 0.985 155 L HN 0.624 nan 8.230 nan 0.000 0.451 156 L N -2.052 119.233 121.223 0.103 0.000 2.275 156 L HA 0.145 4.451 4.340 -0.055 0.000 0.215 156 L C 2.281 179.198 176.870 0.078 0.000 1.119 156 L CA 1.211 56.110 54.840 0.099 0.000 0.790 156 L CB -1.205 40.895 42.059 0.069 0.000 0.919 156 L HN 0.043 nan 8.230 nan 0.000 0.443 157 G N 0.109 108.936 108.800 0.044 0.000 2.721 157 G HA2 -0.334 3.593 3.960 -0.055 0.000 0.218 157 G HA3 -0.334 3.593 3.960 -0.055 0.000 0.218 157 G C 1.176 176.082 174.900 0.011 0.000 1.265 157 G CA 1.570 46.674 45.100 0.008 0.000 0.796 157 G HN 0.645 nan 8.290 nan 0.000 0.620 158 E N -2.285 117.904 120.200 -0.019 0.000 1.224 158 E HA -0.079 4.237 4.350 -0.055 0.000 0.198 158 E C 0.104 176.522 176.600 -0.304 0.000 0.771 158 E CA 0.002 56.395 56.400 -0.012 0.000 0.915 158 E CB -0.812 28.884 29.700 -0.005 0.000 4.495 158 E HN 0.382 nan 8.360 nan 0.000 0.561 159 N N 1.427 119.853 118.700 -0.456 0.000 2.116 159 N HA -0.023 4.683 4.740 -0.055 0.000 0.209 159 N C -0.008 175.064 175.510 -0.729 0.000 1.362 159 N CA 1.545 54.288 53.050 -0.513 0.000 0.867 159 N CB 0.103 38.362 38.487 -0.381 0.000 1.040 159 N HN 0.339 nan 8.380 nan 0.000 0.432 160 D N -0.350 119.801 120.400 -0.415 0.000 2.349 160 D HA 0.127 4.733 4.640 -0.055 0.000 0.266 160 D C 0.257 176.387 176.300 -0.282 0.000 1.293 160 D CA -0.096 53.743 54.000 -0.269 0.000 0.926 160 D CB -1.145 nan 40.800 nan 0.000 1.090 160 D HN 0.462 nan 8.370 nan 0.000 0.502 161 F N 0.886 120.873 119.950 0.062 0.000 2.804 161 F HA 0.059 4.552 4.527 -0.057 0.000 0.303 161 F C 2.980 178.820 175.800 0.068 0.000 1.154 161 F CA 0.614 58.714 58.000 0.167 0.000 1.401 161 F CB 0.179 39.304 39.000 0.209 0.000 1.106 161 F HN 0.516 nan 8.300 nan 0.000 0.568 162 T N -2.383 112.228 114.554 0.094 0.000 2.969 162 T HA -0.187 4.130 4.350 -0.055 0.000 0.271 162 T C 1.751 176.420 174.700 -0.051 0.000 1.127 162 T CA 1.634 63.752 62.100 0.029 0.000 1.102 162 T CB -0.545 68.311 68.868 -0.019 0.000 0.855 162 T HN 0.271 nan 8.240 nan 0.000 0.536 163 S N -0.334 115.264 115.700 -0.170 0.000 2.562 163 S HA 0.257 4.694 4.470 -0.055 0.000 0.221 163 S C 0.804 175.017 174.600 -0.646 0.000 0.975 163 S CA -0.163 57.767 58.200 -0.450 0.000 0.918 163 S CB -0.295 62.513 63.200 -0.654 0.000 0.772 163 S HN 0.606 nan 8.310 nan 0.000 0.531 164 F N 0.842 120.832 119.950 0.067 0.000 2.767 164 F HA 0.388 4.880 4.527 -0.059 0.000 0.323 164 F C 0.859 176.692 175.800 0.054 0.000 1.091 164 F CA -1.011 57.020 58.000 0.051 0.000 1.192 164 F CB 0.220 39.254 39.000 0.056 0.000 1.056 164 F HN -0.018 nan 8.300 nan 0.000 0.571 165 R N 2.292 122.907 120.500 0.193 0.000 2.370 165 R HA 0.455 4.762 4.340 -0.055 0.000 0.309 165 R C 0.070 176.429 176.300 0.097 0.000 1.059 165 R CA -0.097 56.084 56.100 0.134 0.000 0.981 165 R CB 0.531 30.889 30.300 0.096 0.000 0.972 165 R HN 0.108 nan 8.270 nan 0.000 0.437 166 A N 5.815 128.707 122.820 0.120 0.000 2.496 166 A HA 0.168 4.455 4.320 -0.055 0.000 0.278 166 A C 0.642 178.241 177.584 0.025 0.000 1.137 166 A CA -0.278 51.823 52.037 0.107 0.000 0.805 166 A CB -0.445 18.671 19.000 0.193 0.000 1.077 166 A HN 0.676 nan 8.150 nan 0.000 0.513 174 P HA 0.276 nan 4.420 nan 0.000 0.253 174 P C 0.061 177.441 177.300 0.133 0.000 1.508 174 P CA 0.151 63.308 63.100 0.095 0.000 0.883 174 P CB -0.797 30.942 31.700 0.064 0.000 1.519 175 W N 0.125 121.482 121.300 0.095 0.000 2.313 175 W HA 0.668 5.295 4.660 -0.055 0.000 0.315 175 W C 0.248 176.843 176.519 0.126 0.000 0.917 175 W CA -0.892 56.511 57.345 0.096 0.000 1.626 175 W CB -0.268 29.206 29.460 0.022 0.000 1.574 175 W HN 0.209 nan 8.180 nan 0.000 0.395 176 R N 1.566 122.223 120.500 0.262 0.000 2.573 176 R HA 0.712 5.019 4.340 -0.055 0.000 0.272 176 R C -0.225 176.180 176.300 0.175 0.000 1.009 176 R CA -0.298 55.855 56.100 0.087 0.000 1.059 176 R CB 0.883 nan 30.300 nan 0.000 1.112 176 R HN 0.736 nan 8.270 nan 0.000 0.517 177 N N 0.572 119.267 118.700 -0.008 0.000 2.444 177 N HA 0.359 5.066 4.740 -0.055 0.000 0.262 177 N C -1.274 174.207 175.510 -0.049 0.000 0.974 177 N CA -0.380 52.681 53.050 0.019 0.000 0.933 177 N CB 1.817 40.291 38.487 -0.021 0.000 1.137 177 N HN 0.403 nan 8.380 nan 0.000 0.498 178 V N 4.825 124.767 119.914 0.047 0.000 2.567 178 V HA 0.298 4.385 4.120 -0.055 0.000 0.289 178 V C 0.996 177.116 176.094 0.044 0.000 1.049 178 V CA -0.186 62.124 62.300 0.017 0.000 0.969 178 V CB 1.478 33.351 31.823 0.085 0.000 0.995 178 V HN 0.777 nan 8.190 nan 0.000 0.471 179 M N 2.575 122.206 119.600 0.052 0.000 2.564 179 M HA 0.270 4.717 4.480 -0.055 0.000 0.254 179 M C -0.118 176.276 176.300 0.157 0.000 1.299 179 M CA 0.346 55.683 55.300 0.062 0.000 1.143 179 M CB 0.621 33.223 32.600 0.002 0.000 1.427 179 M HN 0.847 nan 8.290 nan 0.000 0.538 180 H N -0.717 118.375 119.070 0.037 0.000 3.129 180 H HA 0.437 4.960 4.556 -0.055 0.000 0.342 180 H C -2.198 173.168 175.328 0.063 0.000 1.092 180 H CA -1.176 54.903 56.048 0.052 0.000 1.310 180 H CB 0.763 30.557 29.762 0.054 0.000 1.932 180 H HN -0.044 nan 8.280 nan 0.000 0.507 181 I N 2.708 123.261 120.570 -0.027 0.000 3.204 181 I HA 0.546 4.683 4.170 -0.055 0.000 0.313 181 I C -0.396 175.560 176.117 -0.268 0.000 1.082 181 I CA -0.364 60.872 61.300 -0.106 0.000 1.033 181 I CB 1.587 39.570 38.000 -0.029 0.000 1.304 181 I HN 0.877 nan 8.210 nan 0.000 0.536 182 N N 2.043 120.680 118.700 -0.106 0.000 5.698 182 N HA 0.106 4.813 4.740 -0.055 0.000 0.140 182 N C -2.119 173.398 175.510 0.012 0.000 1.032 182 N CA -0.205 52.816 53.050 -0.047 0.000 1.114 182 N CB 0.465 38.786 38.487 -0.276 0.000 1.506 182 N HN 0.125 nan 8.380 nan 0.000 1.091 183 V N 3.000 122.958 119.914 0.074 0.000 2.398 183 V HA 0.586 4.673 4.120 -0.055 0.000 0.282 183 V C 0.007 176.115 176.094 0.022 0.000 1.014 183 V CA -0.371 61.966 62.300 0.062 0.000 0.838 183 V CB 1.132 33.009 31.823 0.089 0.000 1.018 183 V HN 0.691 nan 8.190 nan 0.000 0.432 184 T N 1.818 116.382 114.554 0.017 0.000 2.926 184 T HA 0.614 4.931 4.350 -0.055 0.000 0.289 184 T C -0.113 174.625 174.700 0.064 0.000 1.054 184 T CA -0.890 61.215 62.100 0.008 0.000 1.015 184 T CB 2.376 71.235 68.868 -0.015 0.000 1.167 184 T HN 0.603 nan 8.240 nan 0.000 0.526 185 R N 1.170 121.707 120.500 0.061 0.000 2.860 185 R HA 0.158 4.465 4.340 -0.055 0.000 0.282 185 R C -0.581 175.797 176.300 0.131 0.000 1.408 185 R CA -0.529 55.633 56.100 0.103 0.000 1.636 185 R CB -0.204 30.134 30.300 0.063 0.000 1.187 185 R HN 0.712 nan 8.270 nan 0.000 0.611 186 H N 2.936 122.058 119.070 0.087 0.000 3.145 186 H HA 0.132 4.655 4.556 -0.055 0.000 0.263 186 H C 0.756 176.186 175.328 0.169 0.000 1.057 186 H CA 2.025 58.133 56.048 0.100 0.000 1.477 186 H CB 0.325 30.137 29.762 0.083 0.000 1.529 186 H HN 0.943 nan 8.280 nan 0.000 0.508 187 G N 6.474 115.442 108.800 0.279 0.000 2.641 187 G HA2 -0.242 3.685 3.960 -0.055 0.000 0.254 187 G HA3 -0.242 3.685 3.960 -0.055 0.000 0.254 187 G C -1.522 173.500 174.900 0.203 0.000 1.315 187 G CA -0.108 45.155 45.100 0.271 0.000 0.907 187 G HN 0.538 nan 8.290 nan 0.000 0.572 188 P HA 0.045 nan 4.420 nan 0.000 0.234 188 P C 0.153 177.440 177.300 -0.021 0.000 1.167 188 P CA 0.989 64.104 63.100 0.025 0.000 0.763 188 P CB -0.040 31.687 31.700 0.045 0.000 0.835 189 Y N -0.139 120.288 120.300 0.211 0.000 2.301 189 Y HA 0.282 4.799 4.550 -0.055 0.000 0.325 189 Y C 1.055 177.029 175.900 0.123 0.000 1.203 189 Y CA -0.842 57.362 58.100 0.174 0.000 1.255 189 Y CB 0.878 39.412 38.460 0.123 0.000 1.232 189 Y HN -0.342 nan 8.280 nan 0.000 0.501 190 V N 2.581 122.646 119.914 0.252 0.000 2.581 190 V HA 0.639 4.726 4.120 -0.055 0.000 0.303 190 V C -0.636 175.553 176.094 0.158 0.000 1.041 190 V CA -0.997 61.399 62.300 0.161 0.000 0.907 190 V CB 1.515 33.395 31.823 0.094 0.000 0.994 190 V HN 0.487 nan 8.190 nan 0.000 0.442 191 V N 4.183 124.175 119.914 0.129 0.000 2.577 191 V HA 0.547 4.634 4.120 -0.055 0.000 0.303 191 V C -0.288 175.869 176.094 0.105 0.000 1.042 191 V CA -0.526 61.842 62.300 0.112 0.000 0.872 191 V CB 1.965 33.842 31.823 0.089 0.000 0.998 191 V HN 0.693 nan 8.190 nan 0.000 0.423 192 V N 3.909 123.905 119.914 0.136 0.000 2.732 192 V HA 0.782 4.869 4.120 -0.055 0.000 0.310 192 V C -0.795 175.374 176.094 0.126 0.000 1.053 192 V CA -0.524 61.845 62.300 0.116 0.000 0.957 192 V CB 2.049 33.947 31.823 0.125 0.000 1.018 192 V HN 1.063 nan 8.190 nan 0.000 0.452 193 D N 2.580 123.040 120.400 0.100 0.000 2.803 193 D HA 0.577 5.184 4.640 -0.055 0.000 0.218 193 D C -1.123 175.315 176.300 0.230 0.000 1.245 193 D CA -0.395 53.711 54.000 0.176 0.000 0.821 193 D CB 2.197 43.123 40.800 0.210 0.000 1.626 193 D HN 0.555 nan 8.370 nan 0.000 0.487 194 I N -3.614 117.172 120.570 0.360 0.000 2.802 194 I HA 0.782 4.918 4.170 -0.055 0.000 0.298 194 I C -0.528 175.829 176.117 0.400 0.000 1.176 194 I CA -1.185 60.367 61.300 0.420 0.000 1.025 194 I CB 1.985 40.147 38.000 0.269 0.000 1.243 194 I HN 0.514 nan 8.210 nan 0.000 0.424 195 K N 2.966 123.545 120.400 0.299 0.000 3.084 195 K HA 0.825 5.112 4.320 -0.055 0.000 0.172 195 K C -0.250 176.371 176.600 0.036 0.000 1.078 195 K CA -0.044 56.296 56.287 0.088 0.000 0.875 195 K CB 0.888 nan 32.500 nan 0.000 1.064 195 K HN 0.939 nan 8.250 nan 0.000 0.597 196 A N 0.518 123.343 122.820 0.008 0.000 2.371 196 A HA 0.404 4.690 4.320 -0.055 0.000 0.257 196 A C 1.273 178.572 177.584 -0.475 0.000 1.089 196 A CA 0.059 51.862 52.037 -0.389 0.000 0.794 196 A CB 0.263 18.742 19.000 -0.868 0.000 1.029 196 A HN 0.650 nan 8.150 nan 0.000 0.488 197 N N 0.701 119.204 118.700 -0.329 0.000 2.011 197 N HA -0.093 4.614 4.740 -0.055 0.000 0.199 197 N C 0.602 175.908 175.510 -0.340 0.000 1.047 197 N CA 2.428 55.327 53.050 -0.252 0.000 0.863 197 N CB -0.163 38.223 38.487 -0.167 0.000 1.056 197 N HN 0.939 nan 8.380 nan 0.000 0.427 198 A N -2.037 120.515 122.820 -0.447 0.000 2.437 198 A HA 0.690 4.977 4.320 -0.055 0.000 0.292 198 A C -1.407 175.769 177.584 -0.680 0.000 1.173 198 A CA -0.588 51.206 52.037 -0.405 0.000 0.785 198 A CB 0.827 19.713 19.000 -0.191 0.000 1.351 198 A HN 0.142 nan 8.150 nan 0.000 0.431 199 F N -0.634 119.271 119.950 -0.075 0.000 2.563 199 F HA 0.556 5.046 4.527 -0.062 0.000 0.316 199 F C 0.361 176.112 175.800 -0.082 0.000 1.076 199 F CA -0.713 57.216 58.000 -0.117 0.000 0.921 199 F CB 2.397 41.314 39.000 -0.137 0.000 1.209 199 F HN 0.558 nan 8.300 nan 0.000 0.462 200 V N -0.773 119.213 119.914 0.120 0.000 2.834 200 V HA 0.498 4.585 4.120 -0.055 0.000 0.313 200 V C -0.118 176.026 176.094 0.082 0.000 1.060 200 V CA -0.849 61.507 62.300 0.094 0.000 0.989 200 V CB 1.209 33.093 31.823 0.102 0.000 1.041 200 V HN 0.806 nan 8.190 nan 0.000 0.459 201 H N 2.554 121.594 119.070 -0.049 0.000 3.212 201 H HA -0.001 4.519 4.556 -0.061 0.000 0.292 201 H C 1.043 176.284 175.328 -0.146 0.000 0.922 201 H CA 2.148 58.098 56.048 -0.163 0.000 1.389 201 H CB -0.503 29.108 29.762 -0.251 0.000 1.321 201 H HN 1.075 nan 8.280 nan 0.000 0.563 202 H N 1.601 120.397 119.070 -0.456 0.000 1.544 202 H HA -0.522 4.003 4.556 -0.052 0.000 0.090 202 H C 2.147 177.307 175.328 -0.281 0.000 0.539 202 H CA 1.251 57.082 56.048 -0.362 0.000 1.893 202 H CB -0.860 28.738 29.762 -0.273 0.000 2.246 202 H HN 0.665 nan 8.280 nan 0.000 0.960 203 M N -1.323 118.278 119.600 0.002 0.000 7.319 203 M HA -0.447 4.000 4.480 -0.055 0.000 0.285 203 M C 1.689 177.862 176.300 -0.211 0.000 0.480 203 M CA 2.973 58.244 55.300 -0.047 0.000 1.311 203 M CB -1.357 31.212 32.600 -0.051 0.000 0.421 203 M HN 0.273 nan 8.290 nan 0.000 0.454 204 V N 0.656 120.369 119.914 -0.336 0.000 2.408 204 V HA -0.539 3.548 4.120 -0.055 0.000 0.232 204 V C 2.003 177.846 176.094 -0.419 0.000 1.032 204 V CA 3.900 65.927 62.300 -0.454 0.000 1.099 204 V CB -1.632 29.776 31.823 -0.692 0.000 0.912 204 V HN 0.686 nan 8.190 nan 0.000 0.483 205 R N 0.118 120.382 120.500 -0.393 0.000 2.088 205 R HA -0.194 4.113 4.340 -0.055 0.000 0.232 205 R C 2.031 178.181 176.300 -0.251 0.000 1.136 205 R CA 2.165 58.036 56.100 -0.380 0.000 0.926 205 R CB -0.704 29.402 30.300 -0.323 0.000 0.837 205 R HN 0.625 nan 8.270 nan 0.000 0.429 206 N N 0.285 118.924 118.700 -0.102 0.000 2.348 206 N HA -0.108 4.599 4.740 -0.055 0.000 0.185 206 N C 1.616 177.109 175.510 -0.027 0.000 1.019 206 N CA 0.973 54.038 53.050 0.026 0.000 0.880 206 N CB -0.073 38.526 38.487 0.185 0.000 0.965 206 N HN 0.204 nan 8.380 nan 0.000 0.437 207 I N -0.701 119.721 120.570 -0.247 0.000 2.110 207 I HA -0.261 3.876 4.170 -0.055 0.000 0.236 207 I C 1.923 177.877 176.117 -0.271 0.000 1.068 207 I CA 0.735 61.762 61.300 -0.454 0.000 1.333 207 I CB -0.534 37.126 38.000 -0.566 0.000 1.054 207 I HN -0.041 nan 8.210 nan 0.000 0.402 208 V N 1.427 121.161 119.914 -0.299 0.000 2.222 208 V HA -0.358 3.729 4.120 -0.055 0.000 0.252 208 V C 2.612 178.620 176.094 -0.144 0.000 1.060 208 V CA 2.496 64.636 62.300 -0.266 0.000 1.027 208 V CB -1.883 29.637 31.823 -0.505 0.000 0.644 208 V HN 0.650 nan 8.190 nan 0.000 0.448 209 G N -0.429 108.306 108.800 -0.108 0.000 2.599 209 G HA2 -0.326 3.601 3.960 -0.055 0.000 0.219 209 G HA3 -0.326 3.601 3.960 -0.055 0.000 0.219 209 G C 1.587 176.529 174.900 0.071 0.000 1.193 209 G CA 1.420 46.529 45.100 0.014 0.000 0.778 209 G HN 0.555 nan 8.290 nan 0.000 0.589 210 S N -0.035 115.708 115.700 0.072 0.000 2.723 210 S HA 0.197 4.634 4.470 -0.055 0.000 0.231 210 S C 1.574 176.197 174.600 0.039 0.000 0.967 210 S CA 0.410 58.671 58.200 0.102 0.000 0.958 210 S CB 0.037 63.303 63.200 0.110 0.000 0.778 210 S HN 0.362 nan 8.310 nan 0.000 0.537 211 L N -0.896 120.331 121.223 0.007 0.000 2.806 211 L HA 0.333 4.640 4.340 -0.055 0.000 0.242 211 L C 1.772 178.626 176.870 -0.027 0.000 1.068 211 L CA 0.227 55.055 54.840 -0.021 0.000 0.923 211 L CB 0.013 42.017 42.059 -0.092 0.000 1.364 211 L HN 0.251 nan 8.230 nan 0.000 0.511 212 M N -0.258 119.302 119.600 -0.066 0.000 2.229 212 M HA -0.154 4.292 4.480 -0.055 0.000 0.264 212 M C 1.824 178.034 176.300 -0.149 0.000 1.063 212 M CA 1.273 56.464 55.300 -0.183 0.000 1.114 212 M CB -0.164 32.299 32.600 -0.228 0.000 1.387 212 M HN 0.172 nan 8.290 nan 0.000 0.420 213 E N 0.283 120.509 120.200 0.043 0.000 2.023 213 E HA -0.147 4.170 4.350 -0.055 0.000 0.196 213 E C 2.107 178.760 176.600 0.088 0.000 1.003 213 E CA 1.337 57.817 56.400 0.134 0.000 0.809 213 E CB -0.733 29.156 29.700 0.315 0.000 0.755 213 E HN 0.309 nan 8.360 nan 0.000 0.449 214 V N 0.994 121.001 119.914 0.155 0.000 2.380 214 V HA -0.256 3.830 4.120 -0.055 0.000 0.251 214 V C 2.371 178.415 176.094 -0.083 0.000 1.063 214 V CA 1.946 64.302 62.300 0.092 0.000 1.055 214 V CB -1.368 30.540 31.823 0.140 0.000 0.657 214 V HN 0.335 nan 8.190 nan 0.000 0.455 215 G N -0.018 108.712 108.800 -0.117 0.000 2.491 215 G HA2 -0.223 3.704 3.960 -0.055 0.000 0.218 215 G HA3 -0.223 3.704 3.960 -0.055 0.000 0.218 215 G C 1.484 176.214 174.900 -0.282 0.000 1.180 215 G CA 0.979 45.958 45.100 -0.202 0.000 0.774 215 G HN 0.703 nan 8.290 nan 0.000 0.562 216 A N -0.637 122.070 122.820 -0.189 0.000 2.278 216 A HA 0.481 4.768 4.320 -0.055 0.000 0.212 216 A C 0.814 178.459 177.584 0.101 0.000 1.213 216 A CA 1.110 53.132 52.037 -0.025 0.000 0.840 216 A CB -0.273 18.805 19.000 0.131 0.000 0.866 216 A HN 0.644 nan 8.150 nan 0.000 0.489 217 H N -2.120 116.964 119.070 0.023 0.000 1.452 217 H HA -0.242 4.281 4.556 -0.055 0.000 0.090 217 H C 1.105 176.431 175.328 -0.005 0.000 0.633 217 H CA 0.899 56.954 56.048 0.013 0.000 1.901 217 H CB -1.322 28.445 29.762 0.008 0.000 2.257 217 H HN 0.422 nan 8.280 nan 0.000 0.961 218 N N -1.243 117.540 118.700 0.138 0.000 2.927 218 N HA -0.206 4.501 4.740 -0.055 0.000 0.220 218 N C -0.567 174.876 175.510 -0.112 0.000 0.845 218 N CA 2.262 55.320 53.050 0.014 0.000 1.089 218 N CB -0.545 37.962 38.487 0.033 0.000 0.994 218 N HN 0.554 nan 8.380 nan 0.000 0.616 219 Q N -1.002 118.727 119.800 -0.119 0.000 2.456 219 Q HA 0.548 4.855 4.340 -0.055 0.000 0.283 219 Q C -2.678 173.273 176.000 -0.081 0.000 1.084 219 Q CA -1.468 54.154 55.803 -0.301 0.000 0.801 219 Q CB 1.671 30.033 28.738 -0.627 0.000 1.434 219 Q HN -0.021 nan 8.270 nan 0.000 0.419 220 P HA -0.004 nan 4.420 nan 0.000 0.270 220 P C 0.519 177.914 177.300 0.160 0.000 1.223 220 P CA 0.072 63.212 63.100 0.066 0.000 0.785 220 P CB 0.789 32.538 31.700 0.082 0.000 0.923 221 E N 0.728 120.999 120.200 0.117 0.000 2.072 221 E HA -0.142 4.174 4.350 -0.055 0.000 0.191 221 E C 1.075 177.748 176.600 0.121 0.000 0.985 221 E CA 1.415 57.877 56.400 0.103 0.000 0.801 221 E CB -0.211 29.528 29.700 0.066 0.000 0.750 221 E HN 0.310 nan 8.360 nan 0.000 0.452 222 S N 0.350 116.126 115.700 0.126 0.000 2.453 222 S HA -0.107 4.330 4.470 -0.055 0.000 0.231 222 S C 1.003 175.705 174.600 0.170 0.000 1.005 222 S CA 0.576 58.843 58.200 0.113 0.000 0.949 222 S CB -0.489 62.764 63.200 0.088 0.000 0.774 222 S HN 0.502 nan 8.310 nan 0.000 0.510 223 W N 2.411 123.722 121.300 0.018 0.000 2.296 223 W HA -0.238 4.391 4.660 -0.053 0.000 0.282 223 W C 1.483 178.029 176.519 0.044 0.000 1.207 223 W CA 0.502 57.863 57.345 0.027 0.000 1.183 223 W CB -0.638 28.839 29.460 0.030 0.000 1.135 223 W HN 0.252 nan 8.180 nan 0.000 0.557 224 I N 1.042 121.614 120.570 0.005 0.000 2.208 224 I HA -0.247 3.890 4.170 -0.055 0.000 0.245 224 I C 2.497 178.560 176.117 -0.090 0.000 1.097 224 I CA 2.238 63.471 61.300 -0.111 0.000 1.363 224 I CB -1.035 36.945 38.000 -0.033 0.000 1.051 224 I HN 0.023 nan 8.210 nan 0.000 0.413 225 A N -0.776 122.024 122.820 -0.034 0.000 2.119 225 A HA -0.124 4.163 4.320 -0.055 0.000 0.216 225 A C 2.253 179.810 177.584 -0.045 0.000 1.152 225 A CA 1.045 53.065 52.037 -0.029 0.000 0.708 225 A CB -0.539 18.458 19.000 -0.006 0.000 0.805 225 A HN 0.472 nan 8.150 nan 0.000 0.460 226 E N 0.595 120.768 120.200 -0.044 0.000 2.001 226 E HA -0.179 4.138 4.350 -0.055 0.000 0.195 226 E C 1.837 178.380 176.600 -0.095 0.000 1.002 226 E CA 1.843 58.236 56.400 -0.011 0.000 0.819 226 E CB -0.272 29.521 29.700 0.154 0.000 0.769 226 E HN 0.541 nan 8.360 nan 0.000 0.454 227 L N 0.784 121.864 121.223 -0.238 0.000 2.201 227 L HA -0.074 4.233 4.340 -0.055 0.000 0.212 227 L C 2.532 179.228 176.870 -0.290 0.000 1.105 227 L CA 0.855 55.525 54.840 -0.283 0.000 0.775 227 L CB -1.255 40.525 42.059 -0.466 0.000 0.913 227 L HN 0.111 nan 8.230 nan 0.000 0.440 228 L N 0.835 121.940 121.223 -0.198 0.000 1.994 228 L HA -0.074 4.232 4.340 -0.055 0.000 0.208 228 L C 2.599 179.382 176.870 -0.146 0.000 1.071 228 L CA 2.094 56.861 54.840 -0.122 0.000 0.745 228 L CB -1.128 40.920 42.059 -0.019 0.000 0.892 228 L HN 0.215 nan 8.230 nan 0.000 0.431 229 A N -0.431 122.322 122.820 -0.111 0.000 1.855 229 A HA -0.031 4.256 4.320 -0.055 0.000 0.215 229 A C 2.478 180.007 177.584 -0.091 0.000 1.191 229 A CA 1.905 53.886 52.037 -0.092 0.000 0.613 229 A CB -1.377 17.587 19.000 -0.061 0.000 0.829 229 A HN 0.624 nan 8.150 nan 0.000 0.442 230 A N -1.024 121.744 122.820 -0.087 0.000 1.954 230 A HA -0.190 4.097 4.320 -0.055 0.000 0.222 230 A C 1.622 179.147 177.584 -0.098 0.000 1.199 230 A CA 2.971 54.962 52.037 -0.077 0.000 0.657 230 A CB -0.830 18.127 19.000 -0.072 0.000 0.823 230 A HN 1.460 nan 8.150 nan 0.000 0.463 231 K N -0.511 119.802 120.400 -0.144 0.000 3.353 231 K HA -0.165 4.122 4.320 -0.055 0.000 0.272 231 K C -1.009 175.512 176.600 -0.131 0.000 1.071 231 K CA 1.247 57.448 56.287 -0.143 0.000 0.789 231 K CB -2.484 29.955 32.500 -0.101 0.000 1.325 231 K HN 1.258 nan 8.250 nan 0.000 0.464 232 D N -1.184 119.109 120.400 -0.178 0.000 2.927 232 D HA 0.435 5.041 4.640 -0.055 0.000 0.219 232 D C 0.717 176.907 176.300 -0.183 0.000 1.248 232 D CA -0.619 53.299 54.000 -0.137 0.000 0.861 232 D CB 1.478 42.227 40.800 -0.085 0.000 1.677 232 D HN 0.149 nan 8.370 nan 0.000 0.511 233 R N 1.342 121.770 120.500 -0.121 0.000 2.052 233 R HA 0.017 4.323 4.340 -0.055 0.000 0.224 233 R C 0.727 177.003 176.300 -0.041 0.000 1.149 233 R CA 1.069 57.112 56.100 -0.095 0.000 0.962 233 R CB -0.406 29.877 30.300 -0.030 0.000 0.856 233 R HN 0.548 nan 8.270 nan 0.000 0.433 234 T N 2.001 116.546 114.554 -0.015 0.000 3.736 234 T HA -0.069 4.248 4.350 -0.055 0.000 0.263 234 T C 1.208 175.922 174.700 0.023 0.000 1.195 234 T CA 0.496 62.602 62.100 0.011 0.000 0.986 234 T CB -0.253 68.621 68.868 0.010 0.000 0.990 234 T HN 0.227 nan 8.240 nan 0.000 0.582 235 L N -1.026 120.209 121.223 0.019 0.000 2.638 235 L HA 0.491 4.797 4.340 -0.055 0.000 0.195 235 L C 1.589 178.545 176.870 0.144 0.000 1.065 235 L CA 0.094 54.975 54.840 0.068 0.000 0.859 235 L CB -0.204 41.879 42.059 0.040 0.000 1.269 235 L HN 0.283 nan 8.230 nan 0.000 0.484 236 A N 0.643 123.509 122.820 0.077 0.000 2.281 236 A HA 0.536 4.823 4.320 -0.055 0.000 0.271 236 A C 0.481 178.206 177.584 0.235 0.000 1.196 236 A CA 0.366 52.490 52.037 0.145 0.000 0.807 236 A CB -0.148 18.811 19.000 -0.068 0.000 1.138 236 A HN 0.363 nan 8.150 nan 0.000 0.506 237 A N -1.040 121.962 122.820 0.304 0.000 2.327 237 A HA 0.566 4.852 4.320 -0.055 0.000 0.255 237 A C 0.871 178.556 177.584 0.168 0.000 1.099 237 A CA 0.157 52.356 52.037 0.269 0.000 0.801 237 A CB -0.589 18.598 19.000 0.311 0.000 1.062 237 A HN 2.186 nan 8.150 nan 0.000 0.496 238 A N 0.164 123.069 122.820 0.141 0.000 2.425 238 A HA 0.494 4.780 4.320 -0.055 0.000 0.242 238 A C 0.783 178.413 177.584 0.076 0.000 1.077 238 A CA 0.295 52.392 52.037 0.102 0.000 0.781 238 A CB -0.610 18.445 19.000 0.091 0.000 1.020 238 A HN 0.954 nan 8.150 nan 0.000 0.494 239 T N 1.620 116.204 114.554 0.050 0.000 2.940 239 T HA 0.390 4.707 4.350 -0.055 0.000 0.309 239 T C 0.619 175.299 174.700 -0.034 0.000 1.056 239 T CA 0.554 62.651 62.100 -0.005 0.000 1.137 239 T CB 0.515 69.361 68.868 -0.036 0.000 0.976 239 T HN 1.078 nan 8.240 nan 0.000 0.547 240 A N 4.271 127.030 122.820 -0.102 0.000 2.444 240 A HA 0.280 4.567 4.320 -0.055 0.000 0.273 240 A C 1.336 178.915 177.584 -0.008 0.000 1.136 240 A CA -0.564 51.421 52.037 -0.086 0.000 0.799 240 A CB -0.039 18.765 19.000 -0.326 0.000 1.081 240 A HN 0.798 nan 8.150 nan 0.000 0.509 241 K N 1.044 121.491 120.400 0.078 0.000 2.591 241 K HA -0.331 3.956 4.320 -0.055 0.000 0.098 241 K C 1.270 177.902 176.600 0.054 0.000 0.701 241 K CA 2.481 58.816 56.287 0.080 0.000 0.831 241 K CB -0.780 31.794 32.500 0.123 0.000 0.272 241 K HN 1.448 nan 8.250 nan 0.000 1.065 242 A N -0.898 121.982 122.820 0.101 0.000 1.544 242 A HA -0.002 4.284 4.320 -0.055 0.000 0.206 242 A C 0.263 177.863 177.584 0.026 0.000 1.895 242 A CA 0.658 52.728 52.037 0.054 0.000 1.585 242 A CB -0.263 18.739 19.000 0.004 0.000 1.485 242 A HN 0.508 nan 8.150 nan 0.000 0.342 243 E N 1.001 121.192 120.200 -0.016 0.000 2.902 243 E HA 0.374 4.691 4.350 -0.055 0.000 0.231 243 E C 0.746 177.159 176.600 -0.312 0.000 1.422 243 E CA 0.618 56.960 56.400 -0.096 0.000 1.418 243 E CB -0.677 29.006 29.700 -0.029 0.000 1.323 243 E HN 0.665 nan 8.360 nan 0.000 0.428 244 G N 0.279 108.837 108.800 -0.404 0.000 4.541 244 G HA2 0.154 4.080 3.960 -0.055 0.000 0.246 244 G HA3 0.154 4.080 3.960 -0.055 0.000 0.246 244 G C -0.389 174.132 174.900 -0.631 0.000 1.034 244 G CA -0.549 44.145 45.100 -0.676 0.000 0.818 244 G HN 0.091 nan 8.290 nan 0.000 0.359 245 L N 1.064 122.054 121.223 -0.389 0.000 2.350 245 L HA 0.598 4.904 4.340 -0.055 0.000 0.275 245 L C -0.853 175.737 176.870 -0.466 0.000 1.099 245 L CA -0.663 54.111 54.840 -0.111 0.000 0.808 245 L CB 0.869 42.970 42.059 0.069 0.000 1.149 245 L HN 0.154 nan 8.230 nan 0.000 0.442 246 Y N 3.469 123.837 120.300 0.113 0.000 2.445 246 Y HA 0.332 4.849 4.550 -0.055 0.000 0.332 246 Y C -0.348 175.507 175.900 -0.074 0.000 1.037 246 Y CA -0.608 57.494 58.100 0.003 0.000 1.296 246 Y CB 1.504 39.928 38.460 -0.059 0.000 1.099 246 Y HN 0.361 nan 8.280 nan 0.000 0.496 247 L N 5.350 126.523 121.223 -0.083 0.000 2.536 247 L HA 0.122 4.429 4.340 -0.055 0.000 0.282 247 L C 0.769 177.556 176.870 -0.138 0.000 1.147 247 L CA 0.009 54.609 54.840 -0.400 0.000 0.936 247 L CB 0.240 42.038 42.059 -0.435 0.000 1.279 247 L HN 0.710 nan 8.230 nan 0.000 0.461 248 V N 1.841 121.695 119.914 -0.100 0.000 3.506 248 V HA 0.615 4.702 4.120 -0.055 0.000 0.263 248 V C 0.678 176.778 176.094 0.011 0.000 1.203 248 V CA 0.535 62.826 62.300 -0.014 0.000 1.133 248 V CB -0.936 30.887 31.823 0.001 0.000 0.802 248 V HN 0.822 nan 8.190 nan 0.000 0.459 249 A N -0.888 121.923 122.820 -0.014 0.000 2.592 249 A HA 0.605 4.891 4.320 -0.055 0.000 0.300 249 A C -1.231 176.359 177.584 0.010 0.000 0.994 249 A CA -0.246 51.820 52.037 0.048 0.000 0.707 249 A CB 0.726 19.764 19.000 0.063 0.000 1.273 249 A HN 0.403 nan 8.150 nan 0.000 0.413 250 V N 2.350 122.300 119.914 0.060 0.000 2.435 250 V HA 0.459 4.546 4.120 -0.055 0.000 0.290 250 V C -0.130 175.904 176.094 -0.099 0.000 1.030 250 V CA -0.560 61.717 62.300 -0.039 0.000 0.881 250 V CB 1.751 33.545 31.823 -0.049 0.000 0.983 250 V HN 0.907 nan 8.190 nan 0.000 0.445 251 D N 2.449 122.737 120.400 -0.186 0.000 2.302 251 D HA 0.334 4.940 4.640 -0.055 0.000 0.248 251 D C -1.070 175.023 176.300 -0.344 0.000 1.094 251 D CA 0.371 54.284 54.000 -0.144 0.000 0.897 251 D CB 0.883 41.628 40.800 -0.091 0.000 1.200 251 D HN 0.434 nan 8.370 nan 0.000 0.429 252 Y N 0.969 121.309 120.300 0.068 0.000 2.665 252 Y HA 0.430 4.944 4.550 -0.059 0.000 0.336 252 Y C -1.760 174.216 175.900 0.125 0.000 1.085 252 Y CA -1.820 56.344 58.100 0.105 0.000 1.096 252 Y CB 1.507 40.041 38.460 0.122 0.000 1.301 252 Y HN 0.266 nan 8.280 nan 0.000 0.493 253 P HA 0.217 nan 4.420 nan 0.000 0.279 253 P C -0.713 176.754 177.300 0.277 0.000 1.252 253 P CA -0.261 63.029 63.100 0.316 0.000 0.811 253 P CB 1.022 32.953 31.700 0.385 0.000 1.035 254 D N 0.013 120.496 120.400 0.139 0.000 2.348 254 D HA -0.013 4.594 4.640 -0.055 0.000 0.211 254 D C 2.155 178.466 176.300 0.019 0.000 0.998 254 D CA 0.533 54.577 54.000 0.073 0.000 0.873 254 D CB -0.573 40.249 40.800 0.037 0.000 0.925 254 D HN 0.281 nan 8.370 nan 0.000 0.524 255 R N 0.747 121.231 120.500 -0.026 0.000 2.094 255 R HA -0.225 4.081 4.340 -0.055 0.000 0.239 255 R C 2.114 178.300 176.300 -0.190 0.000 1.137 255 R CA 1.696 57.699 56.100 -0.161 0.000 0.943 255 R CB -2.144 27.969 30.300 -0.312 0.000 0.850 255 R HN 0.324 nan 8.270 nan 0.000 0.433 256 Y N -0.121 120.173 120.300 -0.011 0.000 2.200 256 Y HA 0.036 4.554 4.550 -0.053 0.000 0.290 256 Y C 1.081 176.902 175.900 -0.132 0.000 1.137 256 Y CA 0.881 58.927 58.100 -0.090 0.000 1.163 256 Y CB -0.393 37.987 38.460 -0.132 0.000 0.988 256 Y HN 0.631 nan 8.280 nan 0.000 0.518 257 D N 0.021 120.455 120.400 0.056 0.000 3.620 257 D HA -0.174 4.432 4.640 -0.055 0.000 0.237 257 D C -0.958 175.264 176.300 -0.130 0.000 1.111 257 D CA 0.102 54.080 54.000 -0.036 0.000 1.070 257 D CB -0.832 39.940 40.800 -0.048 0.000 0.891 257 D HN 0.143 nan 8.370 nan 0.000 0.412 258 L N 2.634 123.737 121.223 -0.200 0.000 2.439 258 L HA 0.656 4.963 4.340 -0.055 0.000 0.259 258 L C -1.468 175.102 176.870 -0.500 0.000 1.129 258 L CA -1.824 52.750 54.840 -0.443 0.000 0.803 258 L CB 0.519 42.267 42.059 -0.518 0.000 1.161 258 L HN 0.286 nan 8.230 nan 0.000 0.462 259 P HA 0.306 nan 4.420 nan 0.000 0.292 259 P C -1.386 175.439 177.300 -0.792 0.000 1.287 259 P CA -0.520 62.197 63.100 -0.639 0.000 0.800 259 P CB 1.091 32.458 31.700 -0.555 0.000 0.945 260 K N 3.815 123.985 120.400 -0.382 0.000 2.613 260 K HA 0.429 4.716 4.320 -0.055 0.000 0.248 260 K C -2.189 174.357 176.600 -0.089 0.000 0.959 260 K CA -1.274 54.879 56.287 -0.222 0.000 0.855 260 K CB 2.046 34.475 32.500 -0.117 0.000 1.143 260 K HN 0.465 nan 8.250 nan 0.000 0.437 261 P HA 0.491 nan 4.420 nan 0.000 0.328 261 P C -2.832 174.490 177.300 0.036 0.000 1.288 261 P CA -1.482 61.630 63.100 0.020 0.000 0.786 261 P CB -0.365 31.374 31.700 0.065 0.000 1.388 262 P HA 0.096 nan 4.420 nan 0.000 0.264 262 P C -0.186 177.128 177.300 0.024 0.000 1.193 262 P CA 0.493 63.608 63.100 0.025 0.000 0.763 262 P CB 0.052 31.764 31.700 0.021 0.000 0.810 263 M N 1.492 121.101 119.600 0.014 0.000 2.144 263 M HA 0.513 4.960 4.480 -0.055 0.000 0.356 263 M C 0.631 176.905 176.300 -0.044 0.000 1.217 263 M CA -0.457 54.844 55.300 0.002 0.000 1.087 263 M CB 1.424 34.031 32.600 0.013 0.000 1.609 263 M HN 0.267 nan 8.290 nan 0.000 0.467 264 G N 3.121 111.865 108.800 -0.092 0.000 3.107 264 G HA2 0.210 4.137 3.960 -0.055 0.000 0.155 264 G HA3 0.210 4.137 3.960 -0.055 0.000 0.155 264 G C -1.410 173.346 174.900 -0.240 0.000 1.875 264 G CA -0.234 44.757 45.100 -0.181 0.000 1.004 264 G HN 0.687 nan 8.290 nan 0.000 0.480 265 P HA 0.148 nan 4.420 nan 0.000 0.231 265 P C 0.329 177.342 177.300 -0.480 0.000 1.168 265 P CA 0.822 63.578 63.100 -0.573 0.000 0.779 265 P CB 0.481 31.450 31.700 -1.218 0.000 0.844 266 L N -3.041 117.893 121.223 -0.482 0.000 3.146 266 L HA 0.339 4.646 4.340 -0.055 0.000 0.229 266 L C 1.741 178.343 176.870 -0.446 0.000 2.007 266 L CA -0.435 54.048 54.840 -0.595 0.000 2.100 266 L CB -1.011 40.484 42.059 -0.939 0.000 2.137 266 L HN -0.371 nan 8.230 nan 0.000 0.564 267 F N 0.224 120.073 119.950 -0.170 0.000 2.115 267 F HA -0.162 4.332 4.527 -0.054 0.000 0.300 267 F C 1.250 176.944 175.800 -0.176 0.000 1.092 267 F CA 0.232 58.149 58.000 -0.138 0.000 1.245 267 F CB -0.760 38.167 39.000 -0.123 0.000 0.995 267 F HN -0.004 nan 8.300 nan 0.000 0.481 268 L N 1.911 123.033 121.223 -0.168 0.000 3.049 268 L HA -0.146 4.161 4.340 -0.055 0.000 0.302 268 L C 0.594 177.410 176.870 -0.090 0.000 0.961 268 L CA 0.248 54.942 54.840 -0.244 0.000 1.022 268 L CB -1.441 40.446 42.059 -0.287 0.000 1.553 268 L HN 0.202 nan 8.230 nan 0.000 0.439 269 A N 4.904 127.727 122.820 0.005 0.000 2.407 269 A HA 0.236 4.523 4.320 -0.055 0.000 0.248 269 A C 0.594 178.200 177.584 0.037 0.000 1.082 269 A CA -0.541 51.523 52.037 0.045 0.000 0.785 269 A CB 0.234 19.288 19.000 0.090 0.000 1.020 269 A HN 0.785 nan 8.150 nan 0.000 0.489 270 D N 0.000 120.419 120.400 0.031 0.000 6.856 270 D HA 0.000 4.607 4.640 -0.055 0.000 0.175 270 D CA 0.000 54.021 54.000 0.035 0.000 0.868 270 D CB 0.000 40.819 40.800 0.031 0.000 0.688 270 D HN 0.000 nan 8.370 nan 0.000 0.683