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 3juy_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGASVKV ScQASGYRFS HFTVHWVRQA PGQRFEWMGW DATA SEQUENCE INPYNGNKEF SAKFQDRVTF TADTSANTAY MELRSLRSAD TAVYYcARVG DATA SEQUENCE EWGWDDSPYD NYYMDVWGKG TTVIVSSGGG GXXXXXXXXX XSEIVLTQAP DATA SEQUENCE GTLSLSPGER ATFScRSSHS IRSRRVAWYQ HKPGQAPRLV IHGVSNRASG DATA SEQUENCE ISDRFSGSGS GTDFTLTITR VEPEDFALYY cQVYGASSYT FGQGTKLERK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.018 176.000 0.030 0.000 1.003 1 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 1 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 2 V N 3.437 123.367 119.914 0.027 0.000 2.555 2 V HA -0.094 4.029 4.120 0.005 0.000 0.299 2 V C 0.040 176.158 176.094 0.039 0.000 1.012 2 V CA 1.195 63.523 62.300 0.047 0.000 1.180 2 V CB 0.389 32.161 31.823 -0.084 0.000 0.887 2 V HN 0.647 nan 8.190 nan 0.000 0.476 3 Q N 4.783 124.634 119.800 0.084 0.000 2.331 3 Q HA 0.662 5.005 4.340 0.005 0.000 0.272 3 Q C -1.561 174.482 176.000 0.073 0.000 1.062 3 Q CA -0.755 55.082 55.803 0.057 0.000 0.806 3 Q CB 2.073 30.834 28.738 0.039 0.000 1.312 3 Q HN 0.724 nan 8.270 nan 0.000 0.431 4 L N 3.796 125.050 121.223 0.052 0.000 2.342 4 L HA 0.562 4.905 4.340 0.005 0.000 0.276 4 L C -1.118 175.772 176.870 0.034 0.000 0.997 4 L CA -0.925 53.938 54.840 0.039 0.000 0.838 4 L CB 1.843 43.906 42.059 0.006 0.000 1.224 4 L HN 0.398 nan 8.230 nan 0.000 0.416 5 V N 3.540 123.466 119.914 0.021 0.000 2.370 5 V HA 0.366 4.489 4.120 0.005 0.000 0.283 5 V C 0.043 176.154 176.094 0.029 0.000 1.023 5 V CA -0.640 61.676 62.300 0.027 0.000 0.857 5 V CB 1.470 33.302 31.823 0.014 0.000 0.985 5 V HN 0.728 nan 8.190 nan 0.000 0.443 6 Q N 1.927 121.759 119.800 0.054 0.000 2.180 6 Q HA 0.533 4.876 4.340 0.005 0.000 0.241 6 Q C 0.404 176.447 176.000 0.072 0.000 0.970 6 Q CA -0.610 55.241 55.803 0.080 0.000 0.919 6 Q CB 1.737 30.540 28.738 0.109 0.000 1.222 6 Q HN 0.866 nan 8.270 nan 0.000 0.482 7 S N -0.460 115.293 115.700 0.089 0.000 2.626 7 S HA 0.402 4.875 4.470 0.005 0.000 0.257 7 S C 0.452 175.085 174.600 0.055 0.000 1.288 7 S CA -0.517 57.724 58.200 0.069 0.000 0.980 7 S CB 0.312 63.559 63.200 0.079 0.000 0.975 7 S HN 0.692 nan 8.310 nan 0.000 0.577 8 G N -0.701 108.123 108.800 0.041 0.000 2.537 8 G HA2 0.557 4.520 3.960 0.005 0.000 0.273 8 G HA3 0.557 4.520 3.960 0.005 0.000 0.273 8 G C 0.104 175.020 174.900 0.027 0.000 1.189 8 G CA -0.580 44.539 45.100 0.032 0.000 0.881 8 G HN 1.136 nan 8.290 nan 0.000 0.535 9 A N 0.321 123.157 122.820 0.026 0.000 2.507 9 A HA 0.478 4.801 4.320 0.005 0.000 0.235 9 A C 0.373 177.965 177.584 0.014 0.000 1.070 9 A CA 0.274 52.324 52.037 0.023 0.000 0.768 9 A CB 0.192 19.207 19.000 0.025 0.000 1.011 9 A HN 0.651 nan 8.150 nan 0.000 0.502 10 E N 0.267 120.472 120.200 0.010 0.000 2.340 10 E HA 0.485 4.838 4.350 0.005 0.000 0.273 10 E C -1.580 175.023 176.600 0.005 0.000 0.891 10 E CA -0.859 55.541 56.400 -0.000 0.000 0.757 10 E CB 2.187 31.876 29.700 -0.018 0.000 1.231 10 E HN 0.348 nan 8.360 nan 0.000 0.439 11 V N 2.784 122.699 119.914 0.002 0.000 2.427 11 V HA 0.369 4.492 4.120 0.005 0.000 0.286 11 V C -0.125 175.967 176.094 -0.004 0.000 1.034 11 V CA -0.611 61.691 62.300 0.004 0.000 0.893 11 V CB 1.216 33.042 31.823 0.004 0.000 0.982 11 V HN 0.462 nan 8.190 nan 0.000 0.452 12 K N 4.049 124.448 120.400 -0.002 0.000 2.375 12 K HA 0.541 4.864 4.320 0.005 0.000 0.249 12 K C -0.737 175.860 176.600 -0.005 0.000 0.942 12 K CA -0.945 55.336 56.287 -0.010 0.000 0.806 12 K CB 2.673 35.163 32.500 -0.017 0.000 1.227 12 K HN 0.666 nan 8.250 nan 0.000 0.430 13 K N 1.161 121.555 120.400 -0.010 0.000 2.118 13 K HA 0.490 4.813 4.320 0.005 0.000 0.267 13 K C -2.707 173.888 176.600 -0.009 0.000 0.991 13 K CA -2.235 54.047 56.287 -0.008 0.000 0.916 13 K CB 0.186 32.680 32.500 -0.010 0.000 1.041 13 K HN 0.142 nan 8.250 nan 0.000 0.455 14 P HA 0.047 nan 4.420 nan 0.000 0.267 14 P C 0.768 178.061 177.300 -0.012 0.000 1.200 14 P CA 1.088 64.185 63.100 -0.005 0.000 0.772 14 P CB 0.383 32.081 31.700 -0.002 0.000 0.855 15 G N 0.586 109.378 108.800 -0.015 0.000 2.299 15 G HA2 -0.197 3.766 3.960 0.005 0.000 0.237 15 G HA3 -0.197 3.766 3.960 0.005 0.000 0.237 15 G C 0.532 175.415 174.900 -0.028 0.000 1.027 15 G CA 0.149 45.237 45.100 -0.021 0.000 0.619 15 G HN 0.854 nan 8.290 nan 0.000 0.513 16 A N 0.037 122.839 122.820 -0.029 0.000 2.249 16 A HA 0.854 5.177 4.320 0.005 0.000 0.281 16 A C 0.799 178.353 177.584 -0.050 0.000 1.127 16 A CA 1.081 53.095 52.037 -0.038 0.000 0.833 16 A CB 0.595 19.574 19.000 -0.035 0.000 1.140 16 A HN 1.998 nan 8.150 nan 0.000 0.502 17 S N -1.777 113.885 115.700 -0.063 0.000 2.599 17 S HA 0.671 5.144 4.470 0.005 0.000 0.294 17 S C -0.936 173.603 174.600 -0.102 0.000 1.094 17 S CA -0.565 57.584 58.200 -0.086 0.000 0.931 17 S CB 1.332 64.476 63.200 -0.093 0.000 1.093 17 S HN 1.701 nan 8.310 nan 0.000 0.488 18 V N 1.049 120.878 119.914 -0.141 0.000 2.588 18 V HA 0.714 4.837 4.120 0.005 0.000 0.304 18 V C -1.055 174.924 176.094 -0.192 0.000 1.042 18 V CA -0.692 61.511 62.300 -0.162 0.000 0.877 18 V CB 1.685 33.386 31.823 -0.203 0.000 0.996 18 V HN 1.056 nan 8.190 nan 0.000 0.425 19 K N 4.966 125.277 120.400 -0.148 0.000 2.274 19 K HA 0.759 5.082 4.320 0.005 0.000 0.262 19 K C -1.647 174.904 176.600 -0.081 0.000 0.961 19 K CA -0.498 55.709 56.287 -0.134 0.000 0.833 19 K CB 1.882 34.318 32.500 -0.107 0.000 1.102 19 K HN 0.573 nan 8.250 nan 0.000 0.436 20 V N 3.673 123.527 119.914 -0.100 0.000 2.495 20 V HA 0.400 4.523 4.120 0.005 0.000 0.298 20 V C -0.365 175.811 176.094 0.138 0.000 1.031 20 V CA -0.602 61.695 62.300 -0.006 0.000 0.871 20 V CB 1.639 33.428 31.823 -0.057 0.000 0.988 20 V HN 0.990 nan 8.190 nan 0.000 0.432 21 S N 3.233 119.064 115.700 0.219 0.000 2.704 21 S HA 0.715 5.188 4.470 0.005 0.000 0.305 21 S C -0.668 174.042 174.600 0.184 0.000 1.107 21 S CA -0.713 57.594 58.200 0.178 0.000 0.993 21 S CB 1.945 65.225 63.200 0.133 0.000 1.110 21 S HN 0.890 nan 8.310 nan 0.000 0.534 22 c N 1.950 120.573 118.600 0.038 0.000 2.892 22 c HA 0.505 5.078 4.570 0.005 0.000 0.360 22 c C -0.774 173.269 174.090 -0.078 0.000 1.054 22 c CA -0.199 56.150 56.329 0.034 0.000 1.326 22 c CB -0.004 42.529 42.510 0.038 0.000 1.806 22 c HN 1.033 nan 8.230 nan 0.000 0.490 23 Q N 3.741 123.493 119.800 -0.080 0.000 2.303 23 Q HA 0.704 5.047 4.340 0.005 0.000 0.257 23 Q C -0.108 175.840 176.000 -0.087 0.000 0.941 23 Q CA -0.080 55.643 55.803 -0.133 0.000 0.931 23 Q CB 1.437 30.109 28.738 -0.111 0.000 1.215 23 Q HN 0.913 nan 8.270 nan 0.000 0.437 24 A N 3.086 125.831 122.820 -0.125 0.000 2.303 24 A HA 0.749 5.072 4.320 0.005 0.000 0.317 24 A C -0.788 176.704 177.584 -0.154 0.000 1.149 24 A CA -0.267 51.736 52.037 -0.056 0.000 0.822 24 A CB 1.169 20.173 19.000 0.007 0.000 1.131 24 A HN 0.820 nan 8.150 nan 0.000 0.493 25 S N -0.101 115.549 115.700 -0.083 0.000 2.541 25 S HA 0.720 5.193 4.470 0.005 0.000 0.271 25 S C 0.262 174.861 174.600 -0.002 0.000 1.133 25 S CA 0.174 58.315 58.200 -0.099 0.000 0.876 25 S CB 1.278 64.445 63.200 -0.054 0.000 1.105 25 S HN 2.625 nan 8.310 nan 0.000 0.470 26 G N 0.397 109.186 108.800 -0.018 0.000 2.179 26 G HA2 -0.077 3.886 3.960 0.005 0.000 0.220 26 G HA3 -0.077 3.886 3.960 0.005 0.000 0.220 26 G C -0.328 174.666 174.900 0.157 0.000 0.990 26 G CA 0.519 45.660 45.100 0.069 0.000 0.646 26 G HN 2.025 nan 8.290 nan 0.000 0.517 27 Y N -2.377 117.899 120.300 -0.041 0.000 2.705 27 Y HA 0.797 5.349 4.550 0.004 0.000 0.332 27 Y C -0.093 175.824 175.900 0.030 0.000 1.221 27 Y CA -1.723 56.359 58.100 -0.030 0.000 1.059 27 Y CB 0.627 38.999 38.460 -0.147 0.000 1.298 27 Y HN 0.113 nan 8.280 nan 0.000 0.459 28 R N 2.175 122.759 120.500 0.140 0.000 2.351 28 R HA 0.160 4.503 4.340 0.005 0.000 0.321 28 R C 0.512 176.873 176.300 0.103 0.000 1.182 28 R CA -0.226 55.873 56.100 -0.001 0.000 1.011 28 R CB -0.360 29.835 30.300 -0.175 0.000 1.048 28 R HN 0.792 nan 8.270 nan 0.000 0.490 29 F N 3.108 122.884 119.950 -0.290 0.000 2.063 29 F HA -0.349 4.181 4.527 0.005 0.000 0.298 29 F C 2.009 177.904 175.800 0.159 0.000 1.105 29 F CA 2.516 60.381 58.000 -0.226 0.000 1.215 29 F CB -0.219 38.640 39.000 -0.235 0.000 0.972 29 F HN 0.552 nan 8.300 nan 0.000 0.483 30 S N -1.767 113.939 115.700 0.011 0.000 2.603 30 S HA -0.118 4.355 4.470 0.005 0.000 0.229 30 S C 1.168 175.869 174.600 0.168 0.000 0.972 30 S CA 0.686 58.873 58.200 -0.020 0.000 0.935 30 S CB -0.915 62.428 63.200 0.238 0.000 0.769 30 S HN 0.558 nan 8.310 nan 0.000 0.536 31 H N 0.107 119.162 119.070 -0.026 0.000 2.517 31 H HA 0.497 5.056 4.556 0.005 0.000 0.282 31 H C -1.079 173.946 175.328 -0.505 0.000 1.023 31 H CA -1.060 54.839 56.048 -0.249 0.000 1.169 31 H CB -0.203 29.426 29.762 -0.222 0.000 1.454 31 H HN 0.433 nan 8.280 nan 0.000 0.556 32 F N -0.249 119.634 119.950 -0.112 0.000 2.585 32 F HA 0.229 4.759 4.527 0.006 0.000 0.319 32 F C 0.343 175.922 175.800 -0.369 0.000 1.165 32 F CA -0.922 56.930 58.000 -0.246 0.000 0.949 32 F CB 1.458 40.320 39.000 -0.230 0.000 1.218 32 F HN -0.262 nan 8.300 nan 0.000 0.453 33 T N 2.997 117.346 114.554 -0.342 0.000 2.940 33 T HA 0.312 4.665 4.350 0.005 0.000 0.309 33 T C -0.206 174.175 174.700 -0.531 0.000 1.056 33 T CA -0.053 61.746 62.100 -0.502 0.000 1.137 33 T CB 0.657 68.970 68.868 -0.925 0.000 0.976 33 T HN 0.254 nan 8.240 nan 0.000 0.547 34 V N 4.967 124.615 119.914 -0.444 0.000 2.409 34 V HA 0.265 4.388 4.120 0.005 0.000 0.291 34 V C 0.176 175.959 176.094 -0.519 0.000 1.020 34 V CA -0.943 61.081 62.300 -0.460 0.000 0.848 34 V CB 1.092 32.730 31.823 -0.308 0.000 0.990 34 V HN 0.848 nan 8.190 nan 0.000 0.430 35 H N 2.506 121.308 119.070 -0.448 0.000 2.551 35 H HA 0.290 4.849 4.556 0.005 0.000 0.358 35 H C -1.162 173.818 175.328 -0.579 0.000 1.151 35 H CA -0.113 55.741 56.048 -0.323 0.000 1.374 35 H CB 1.256 30.857 29.762 -0.269 0.000 1.473 35 H HN 0.595 nan 8.280 nan 0.000 0.574 36 W N 0.991 122.212 121.300 -0.132 0.000 2.587 36 W HA 0.469 5.131 4.660 0.004 0.000 0.324 36 W C -0.842 175.616 176.519 -0.102 0.000 1.040 36 W CA -0.418 56.871 57.345 -0.093 0.000 1.222 36 W CB 1.481 30.938 29.460 -0.004 0.000 1.381 36 W HN 0.146 nan 8.180 nan 0.000 0.483 37 V N 3.605 123.639 119.914 0.201 0.000 2.888 37 V HA 0.633 4.756 4.120 0.005 0.000 0.309 37 V C -0.518 175.722 176.094 0.243 0.000 1.114 37 V CA -1.362 61.035 62.300 0.162 0.000 0.940 37 V CB 2.131 33.986 31.823 0.054 0.000 1.021 37 V HN 0.573 nan 8.190 nan 0.000 0.426 38 R N 2.769 123.330 120.500 0.102 0.000 2.744 38 R HA 0.773 5.116 4.340 0.005 0.000 0.279 38 R C -1.207 175.048 176.300 -0.076 0.000 0.977 38 R CA -0.813 55.219 56.100 -0.113 0.000 0.906 38 R CB 2.339 32.304 30.300 -0.558 0.000 1.197 38 R HN 0.671 nan 8.270 nan 0.000 0.463 39 Q N 2.610 122.316 119.800 -0.158 0.000 2.394 39 Q HA 0.440 4.783 4.340 0.005 0.000 0.261 39 Q C -1.163 174.706 176.000 -0.218 0.000 1.023 39 Q CA -0.600 55.031 55.803 -0.287 0.000 0.720 39 Q CB 1.953 30.323 28.738 -0.614 0.000 1.241 39 Q HN 0.845 nan 8.270 nan 0.000 0.483 40 A N 4.621 127.344 122.820 -0.161 0.000 2.425 40 A HA 0.475 4.798 4.320 0.005 0.000 0.242 40 A C -2.316 175.223 177.584 -0.077 0.000 1.077 40 A CA -1.041 50.941 52.037 -0.091 0.000 0.781 40 A CB -0.117 18.863 19.000 -0.034 0.000 1.020 40 A HN 0.552 nan 8.150 nan 0.000 0.494 41 P HA 0.284 nan 4.420 nan 0.000 0.267 41 P C 0.666 177.959 177.300 -0.012 0.000 1.209 41 P CA 1.684 64.770 63.100 -0.024 0.000 0.763 41 P CB 0.523 32.220 31.700 -0.005 0.000 0.816 42 G N 1.982 110.777 108.800 -0.009 0.000 2.314 42 G HA2 -0.205 3.758 3.960 0.005 0.000 0.292 42 G HA3 -0.205 3.758 3.960 0.005 0.000 0.292 42 G C -0.309 174.599 174.900 0.014 0.000 1.059 42 G CA -0.290 44.817 45.100 0.012 0.000 0.982 42 G HN 0.558 nan 8.290 nan 0.000 0.505 43 Q N -1.223 118.569 119.800 -0.013 0.000 2.511 43 Q HA 0.433 4.776 4.340 0.005 0.000 0.289 43 Q C 0.240 176.219 176.000 -0.035 0.000 1.021 43 Q CA -1.114 54.688 55.803 -0.002 0.000 0.785 43 Q CB 1.582 30.315 28.738 -0.008 0.000 1.472 43 Q HN 0.511 nan 8.270 nan 0.000 0.411 44 R N 0.211 120.728 120.500 0.029 0.000 2.694 44 R HA 0.241 4.584 4.340 0.005 0.000 0.268 44 R C -0.055 176.168 176.300 -0.129 0.000 1.061 44 R CA -0.182 55.941 56.100 0.039 0.000 1.133 44 R CB 0.073 30.483 30.300 0.184 0.000 1.020 44 R HN 0.372 nan 8.270 nan 0.000 0.475 45 F N 1.113 120.858 119.950 -0.342 0.000 2.646 45 F HA -0.130 4.399 4.527 0.004 0.000 0.363 45 F C 1.071 176.668 175.800 -0.339 0.000 1.143 45 F CA 1.051 58.677 58.000 -0.622 0.000 1.356 45 F CB 0.327 38.358 39.000 -1.615 0.000 1.055 45 F HN 0.471 nan 8.300 nan 0.000 0.606 46 E N 3.091 123.319 120.200 0.048 0.000 2.241 46 E HA 0.139 4.492 4.350 0.005 0.000 0.263 46 E C -1.643 175.163 176.600 0.343 0.000 0.882 46 E CA -0.891 55.667 56.400 0.263 0.000 0.769 46 E CB 0.791 30.642 29.700 0.251 0.000 1.185 46 E HN 0.558 nan 8.360 nan 0.000 0.415 47 W N 6.311 127.806 121.300 0.326 0.000 2.266 47 W HA 0.171 4.834 4.660 0.005 0.000 0.317 47 W C 0.113 176.798 176.519 0.277 0.000 1.310 47 W CA 0.106 57.620 57.345 0.282 0.000 1.207 47 W CB 0.694 30.366 29.460 0.354 0.000 1.199 47 W HN 0.709 nan 8.180 nan 0.000 0.544 48 M N 4.511 123.766 119.600 -0.576 0.000 2.615 48 M HA 0.350 4.833 4.480 0.005 0.000 0.262 48 M C 0.915 176.722 176.300 -0.823 0.000 1.198 48 M CA 0.977 55.925 55.300 -0.588 0.000 1.165 48 M CB 0.339 32.650 32.600 -0.482 0.000 1.310 48 M HN 0.591 nan 8.290 nan 0.000 0.494 49 G N -0.044 107.834 108.800 -1.537 0.000 2.356 49 G HA2 0.220 4.183 3.960 0.005 0.000 0.300 49 G HA3 0.220 4.183 3.960 0.005 0.000 0.300 49 G C -2.526 172.051 174.900 -0.538 0.000 1.331 49 G CA -0.899 43.524 45.100 -1.127 0.000 0.905 49 G HN 0.389 nan 8.290 nan 0.000 0.587 50 W N -0.796 120.258 121.300 -0.409 0.000 3.083 50 W HA 0.807 5.470 4.660 0.004 0.000 0.333 50 W C -1.781 174.467 176.519 -0.453 0.000 1.217 50 W CA -1.522 55.576 57.345 -0.412 0.000 1.170 50 W CB 1.560 30.887 29.460 -0.222 0.000 1.437 50 W HN 0.751 nan 8.180 nan 0.000 0.557 51 I N 2.991 123.639 120.570 0.131 0.000 2.582 51 I HA 0.298 4.471 4.170 0.005 0.000 0.292 51 I C -1.117 175.130 176.117 0.216 0.000 1.066 51 I CA -0.717 60.706 61.300 0.205 0.000 1.053 51 I CB 2.019 40.094 38.000 0.124 0.000 1.241 51 I HN 0.454 nan 8.210 nan 0.000 0.421 52 N N 8.912 127.781 118.700 0.283 0.000 2.462 52 N HA 0.363 5.106 4.740 0.005 0.000 0.242 52 N C -2.151 173.406 175.510 0.077 0.000 1.010 52 N CA -2.253 50.856 53.050 0.099 0.000 0.939 52 N CB 1.556 40.132 38.487 0.149 0.000 1.127 52 N HN 0.343 nan 8.380 nan 0.000 0.509 53 P HA -0.051 nan 4.420 nan 0.000 0.237 53 P C 0.872 178.221 177.300 0.081 0.000 1.178 53 P CA 0.502 63.616 63.100 0.023 0.000 0.766 53 P CB -0.020 31.575 31.700 -0.175 0.000 0.876 54 Y N 2.641 122.913 120.300 -0.046 0.000 2.263 54 Y HA -0.129 4.424 4.550 0.005 0.000 0.292 54 Y C 1.241 177.144 175.900 0.004 0.000 1.130 54 Y CA 1.858 59.943 58.100 -0.025 0.000 1.179 54 Y CB -0.383 38.022 38.460 -0.093 0.000 0.998 54 Y HN 0.042 nan 8.280 nan 0.000 0.532 55 N N -1.914 116.749 118.700 -0.061 0.000 2.118 55 N HA 0.193 4.936 4.740 0.005 0.000 0.226 55 N C 1.111 176.627 175.510 0.009 0.000 1.305 55 N CA 0.551 53.532 53.050 -0.114 0.000 0.890 55 N CB 0.307 38.772 38.487 -0.037 0.000 1.118 55 N HN 0.250 nan 8.380 nan 0.000 0.511 56 G N 0.254 109.093 108.800 0.065 0.000 2.168 56 G HA2 -0.354 3.609 3.960 0.005 0.000 0.263 56 G HA3 -0.354 3.609 3.960 0.005 0.000 0.263 56 G C -0.276 174.704 174.900 0.135 0.000 0.977 56 G CA 0.183 45.344 45.100 0.102 0.000 0.659 56 G HN 0.591 nan 8.290 nan 0.000 0.533 57 N N 0.835 119.640 118.700 0.175 0.000 2.492 57 N HA 0.477 5.220 4.740 0.005 0.000 0.262 57 N C 0.249 175.894 175.510 0.225 0.000 1.202 57 N CA 0.547 53.731 53.050 0.222 0.000 0.926 57 N CB 0.352 39.042 38.487 0.338 0.000 1.078 57 N HN 0.515 nan 8.380 nan 0.000 0.454 58 K N 1.260 121.653 120.400 -0.012 0.000 2.435 58 K HA 0.467 4.790 4.320 0.005 0.000 0.251 58 K C -1.079 175.076 176.600 -0.741 0.000 0.954 58 K CA -0.839 55.241 56.287 -0.345 0.000 0.820 58 K CB 2.048 34.376 32.500 -0.287 0.000 1.292 58 K HN 0.351 nan 8.250 nan 0.000 0.436 59 E N 1.517 120.999 120.200 -1.198 0.000 2.256 59 E HA 0.427 4.780 4.350 0.005 0.000 0.268 59 E C -1.778 174.434 176.600 -0.647 0.000 0.877 59 E CA -0.544 55.319 56.400 -0.895 0.000 0.757 59 E CB 0.876 29.841 29.700 -1.226 0.000 1.183 59 E HN 0.346 nan 8.360 nan 0.000 0.418 60 F N 1.800 121.740 119.950 -0.016 0.000 2.508 60 F HA 0.421 4.950 4.527 0.005 0.000 0.325 60 F C 0.632 176.485 175.800 0.089 0.000 1.090 60 F CA -1.032 56.982 58.000 0.023 0.000 0.945 60 F CB 2.139 41.176 39.000 0.061 0.000 1.156 60 F HN 0.321 nan 8.300 nan 0.000 0.463 61 S N 1.750 117.561 115.700 0.185 0.000 2.549 61 S HA 0.327 4.800 4.470 0.005 0.000 0.283 61 S C 1.211 175.991 174.600 0.300 0.000 1.320 61 S CA -0.046 58.369 58.200 0.359 0.000 1.058 61 S CB 0.913 64.356 63.200 0.406 0.000 0.882 61 S HN 0.831 nan 8.310 nan 0.000 0.498 62 A N 5.210 128.171 122.820 0.236 0.000 1.997 62 A HA -0.164 4.159 4.320 0.005 0.000 0.221 62 A C 2.117 179.719 177.584 0.030 0.000 1.172 62 A CA 1.946 54.054 52.037 0.119 0.000 0.645 62 A CB -0.627 18.431 19.000 0.097 0.000 0.813 62 A HN 0.919 nan 8.150 nan 0.000 0.454 63 K N -1.946 118.451 120.400 -0.004 0.000 2.283 63 K HA -0.058 4.265 4.320 0.005 0.000 0.202 63 K C 0.801 177.081 176.600 -0.534 0.000 1.048 63 K CA 1.307 57.421 56.287 -0.290 0.000 0.948 63 K CB -0.127 32.126 32.500 -0.413 0.000 0.742 63 K HN 0.544 nan 8.250 nan 0.000 0.458 64 F N -0.338 119.629 119.950 0.029 0.000 2.752 64 F HA 0.108 4.638 4.527 0.005 0.000 0.310 64 F C 2.220 177.957 175.800 -0.106 0.000 1.097 64 F CA -0.403 57.587 58.000 -0.016 0.000 1.238 64 F CB 0.029 39.040 39.000 0.018 0.000 1.061 64 F HN -0.055 nan 8.300 nan 0.000 0.591 65 Q N 1.512 121.325 119.800 0.022 0.000 2.156 65 Q HA -0.314 4.029 4.340 0.005 0.000 0.211 65 Q C 1.320 177.108 176.000 -0.353 0.000 0.995 65 Q CA 2.468 58.107 55.803 -0.274 0.000 0.877 65 Q CB -0.432 28.195 28.738 -0.186 0.000 0.920 65 Q HN 0.382 nan 8.270 nan 0.000 0.416 66 D N -0.766 119.518 120.400 -0.194 0.000 2.144 66 D HA -0.073 4.570 4.640 0.005 0.000 0.200 66 D C 1.403 177.603 176.300 -0.166 0.000 0.978 66 D CA 1.025 54.922 54.000 -0.172 0.000 0.833 66 D CB 0.146 40.877 40.800 -0.116 0.000 0.961 66 D HN 0.255 nan 8.370 nan 0.000 0.470 67 R N -0.908 119.517 120.500 -0.126 0.000 2.397 67 R HA 0.293 4.636 4.340 0.005 0.000 0.241 67 R C -0.298 175.921 176.300 -0.135 0.000 0.914 67 R CA -0.141 55.902 56.100 -0.095 0.000 1.071 67 R CB 1.718 32.005 30.300 -0.021 0.000 1.116 67 R HN -0.022 nan 8.270 nan 0.000 0.524 68 V N -0.021 119.766 119.914 -0.211 0.000 2.769 68 V HA 0.508 4.631 4.120 0.005 0.000 0.312 68 V C -1.077 174.761 176.094 -0.427 0.000 1.061 68 V CA -0.449 61.656 62.300 -0.326 0.000 0.931 68 V CB 2.275 33.890 31.823 -0.347 0.000 1.010 68 V HN 0.018 nan 8.190 nan 0.000 0.433 69 T N 5.748 120.010 114.554 -0.486 0.000 2.991 69 T HA 0.635 4.988 4.350 0.005 0.000 0.303 69 T C -1.431 173.020 174.700 -0.416 0.000 1.015 69 T CA -0.226 61.672 62.100 -0.336 0.000 1.007 69 T CB 0.541 69.300 68.868 -0.182 0.000 1.034 69 T HN 0.388 nan 8.240 nan 0.000 0.446 70 F N 3.735 123.738 119.950 0.088 0.000 2.444 70 F HA 0.590 5.120 4.527 0.004 0.000 0.342 70 F C 1.148 177.019 175.800 0.118 0.000 1.121 70 F CA -0.742 57.282 58.000 0.039 0.000 0.997 70 F CB 2.204 41.234 39.000 0.049 0.000 1.130 70 F HN 0.617 nan 8.300 nan 0.000 0.454 71 T N 0.090 114.857 114.554 0.356 0.000 2.888 71 T HA 0.925 5.278 4.350 0.005 0.000 0.288 71 T C -0.981 173.963 174.700 0.407 0.000 1.063 71 T CA -1.146 61.148 62.100 0.324 0.000 1.010 71 T CB 2.069 71.080 68.868 0.239 0.000 1.214 71 T HN 0.819 nan 8.240 nan 0.000 0.533 72 A N 0.866 123.904 122.820 0.364 0.000 2.465 72 A HA 0.614 4.937 4.320 0.005 0.000 0.292 72 A C -1.454 176.323 177.584 0.321 0.000 1.041 72 A CA -0.703 51.566 52.037 0.387 0.000 0.718 72 A CB 1.601 20.855 19.000 0.425 0.000 1.266 72 A HN 0.817 nan 8.150 nan 0.000 0.403 73 D N 2.828 123.378 120.400 0.251 0.000 2.505 73 D HA 0.275 4.918 4.640 0.005 0.000 0.242 73 D C 1.474 177.796 176.300 0.038 0.000 1.136 73 D CA 0.521 54.624 54.000 0.171 0.000 0.954 73 D CB 0.803 41.749 40.800 0.244 0.000 1.002 73 D HN 0.533 nan 8.370 nan 0.000 0.512 74 T N -0.625 114.016 114.554 0.144 0.000 3.051 74 T HA -0.172 4.181 4.350 0.005 0.000 0.269 74 T C 1.767 176.475 174.700 0.014 0.000 1.127 74 T CA 1.313 63.510 62.100 0.161 0.000 1.107 74 T CB -0.187 68.887 68.868 0.344 0.000 0.898 74 T HN 0.194 nan 8.240 nan 0.000 0.517 75 S N 0.955 116.656 115.700 0.001 0.000 2.453 75 S HA 0.326 4.799 4.470 0.005 0.000 0.231 75 S C 1.984 176.537 174.600 -0.078 0.000 1.005 75 S CA 0.350 58.537 58.200 -0.021 0.000 0.949 75 S CB -0.466 62.734 63.200 0.002 0.000 0.774 75 S HN 0.727 nan 8.310 nan 0.000 0.510 76 A N 0.690 123.432 122.820 -0.129 0.000 2.430 76 A HA 0.461 4.784 4.320 0.005 0.000 0.243 76 A C 0.549 177.930 177.584 -0.338 0.000 1.254 76 A CA -0.157 51.780 52.037 -0.167 0.000 0.914 76 A CB -0.526 18.421 19.000 -0.089 0.000 0.998 76 A HN 0.455 nan 8.150 nan 0.000 0.515 77 N N 0.043 118.420 118.700 -0.540 0.000 2.721 77 N HA -0.124 4.619 4.740 0.005 0.000 0.249 77 N C -0.576 174.210 175.510 -1.207 0.000 1.072 77 N CA 1.710 54.148 53.050 -1.020 0.000 0.710 77 N CB -1.534 36.634 38.487 -0.532 0.000 0.993 77 N HN 0.406 nan 8.380 nan 0.000 0.547 78 T N -0.544 113.377 114.554 -1.056 0.000 2.881 78 T HA 0.785 5.138 4.350 0.005 0.000 0.290 78 T C -0.163 174.272 174.700 -0.442 0.000 1.000 78 T CA -0.185 61.529 62.100 -0.644 0.000 0.978 78 T CB 1.894 70.455 68.868 -0.511 0.000 0.997 78 T HN 0.298 nan 8.240 nan 0.000 0.443 79 A N 3.023 125.729 122.820 -0.190 0.000 2.325 79 A HA 0.868 5.191 4.320 0.005 0.000 0.333 79 A C -1.534 176.057 177.584 0.012 0.000 1.155 79 A CA -0.593 51.527 52.037 0.138 0.000 0.814 79 A CB 0.705 19.956 19.000 0.417 0.000 1.206 79 A HN 0.830 nan 8.150 nan 0.000 0.482 80 Y N 0.837 121.360 120.300 0.372 0.000 2.536 80 Y HA 0.695 5.248 4.550 0.004 0.000 0.347 80 Y C 0.099 175.933 175.900 -0.110 0.000 1.000 80 Y CA -0.864 57.327 58.100 0.152 0.000 1.051 80 Y CB 2.327 40.819 38.460 0.053 0.000 1.259 80 Y HN 0.595 nan 8.280 nan 0.000 0.468 81 M N 3.045 122.430 119.600 -0.359 0.000 2.267 81 M HA 0.353 4.836 4.480 0.005 0.000 0.289 81 M C -1.880 174.140 176.300 -0.467 0.000 1.043 81 M CA -0.328 54.536 55.300 -0.726 0.000 0.928 81 M CB 2.130 33.656 32.600 -1.789 0.000 1.613 81 M HN 0.951 nan 8.290 nan 0.000 0.450 82 E N 4.333 124.297 120.200 -0.394 0.000 2.272 82 E HA 0.593 4.946 4.350 0.005 0.000 0.269 82 E C -2.211 174.208 176.600 -0.302 0.000 0.877 82 E CA -0.755 55.464 56.400 -0.303 0.000 0.755 82 E CB 2.404 31.974 29.700 -0.216 0.000 1.192 82 E HN 0.632 nan 8.360 nan 0.000 0.422 83 L N 5.115 126.183 121.223 -0.258 0.000 2.372 83 L HA 0.479 4.822 4.340 0.005 0.000 0.274 83 L C -0.586 176.205 176.870 -0.132 0.000 0.988 83 L CA -0.385 54.342 54.840 -0.188 0.000 0.833 83 L CB 1.128 43.079 42.059 -0.181 0.000 1.236 83 L HN 0.635 nan 8.230 nan 0.000 0.410 84 R N 2.379 122.817 120.500 -0.104 0.000 2.549 84 R HA 0.680 5.023 4.340 0.005 0.000 0.259 84 R C -0.056 176.212 176.300 -0.052 0.000 1.095 84 R CA 0.037 56.087 56.100 -0.083 0.000 1.148 84 R CB 0.607 30.855 30.300 -0.087 0.000 1.181 84 R HN 0.643 nan 8.270 nan 0.000 0.571 85 S N -0.311 115.361 115.700 -0.047 0.000 3.628 85 S HA -0.123 4.350 4.470 0.005 0.000 0.373 85 S C 0.258 174.848 174.600 -0.016 0.000 0.968 85 S CA 0.450 58.631 58.200 -0.032 0.000 1.215 85 S CB -1.804 61.376 63.200 -0.034 0.000 0.912 85 S HN 0.459 nan 8.310 nan 0.000 0.495 86 L N 1.058 122.273 121.223 -0.014 0.000 2.506 86 L HA 0.251 4.594 4.340 0.005 0.000 0.281 86 L C 1.029 177.906 176.870 0.011 0.000 1.228 86 L CA 0.592 55.436 54.840 0.006 0.000 0.850 86 L CB 0.146 42.203 42.059 -0.003 0.000 1.110 86 L HN 0.600 nan 8.230 nan 0.000 0.496 87 R N -0.189 120.328 120.500 0.028 0.000 2.739 87 R HA 0.401 4.744 4.340 0.005 0.000 0.271 87 R C 0.373 176.695 176.300 0.036 0.000 1.010 87 R CA -0.615 55.499 56.100 0.023 0.000 0.897 87 R CB 1.195 31.505 30.300 0.016 0.000 1.236 87 R HN 0.463 nan 8.270 nan 0.000 0.466 88 S N 1.091 116.809 115.700 0.029 0.000 2.381 88 S HA -0.330 4.143 4.470 0.005 0.000 0.230 88 S C 1.998 176.625 174.600 0.046 0.000 1.052 88 S CA 1.977 60.197 58.200 0.034 0.000 1.068 88 S CB -0.598 62.617 63.200 0.024 0.000 0.918 88 S HN 0.741 nan 8.310 nan 0.000 0.448 89 A N 1.587 124.433 122.820 0.044 0.000 2.186 89 A HA -0.141 4.182 4.320 0.005 0.000 0.219 89 A C 1.455 179.091 177.584 0.087 0.000 1.159 89 A CA 1.371 53.439 52.037 0.053 0.000 0.680 89 A CB -0.459 18.566 19.000 0.041 0.000 0.787 89 A HN 0.399 nan 8.150 nan 0.000 0.467 90 D N -0.123 120.342 120.400 0.109 0.000 2.336 90 D HA 0.013 4.656 4.640 0.005 0.000 0.229 90 D C -0.072 176.348 176.300 0.201 0.000 1.061 90 D CA 0.505 54.615 54.000 0.183 0.000 0.875 90 D CB -0.093 40.809 40.800 0.170 0.000 0.904 90 D HN 0.208 nan 8.370 nan 0.000 0.525 91 T N 1.280 115.907 114.554 0.120 0.000 2.761 91 T HA 0.518 4.871 4.350 0.005 0.000 0.296 91 T C 0.112 174.845 174.700 0.055 0.000 0.934 91 T CA -0.167 61.994 62.100 0.102 0.000 1.091 91 T CB 1.150 70.053 68.868 0.059 0.000 0.896 91 T HN 0.116 nan 8.240 nan 0.000 0.515 92 A N 3.070 125.919 122.820 0.050 0.000 2.567 92 A HA 0.602 4.925 4.320 0.005 0.000 0.291 92 A C -1.144 176.372 177.584 -0.114 0.000 1.048 92 A CA -0.819 51.148 52.037 -0.116 0.000 0.661 92 A CB 0.768 19.566 19.000 -0.337 0.000 1.288 92 A HN 0.553 nan 8.150 nan 0.000 0.424 93 V N 1.084 120.890 119.914 -0.180 0.000 2.461 93 V HA 0.397 4.520 4.120 0.005 0.000 0.275 93 V C -0.999 174.867 176.094 -0.380 0.000 1.047 93 V CA 0.033 62.207 62.300 -0.210 0.000 0.955 93 V CB 0.395 32.085 31.823 -0.222 0.000 0.988 93 V HN 0.645 nan 8.190 nan 0.000 0.471 94 Y N 4.408 124.575 120.300 -0.222 0.000 2.331 94 Y HA 0.583 5.135 4.550 0.004 0.000 0.338 94 Y C -0.295 175.552 175.900 -0.089 0.000 0.976 94 Y CA -0.499 57.571 58.100 -0.051 0.000 1.137 94 Y CB 1.106 39.600 38.460 0.057 0.000 1.172 94 Y HN 0.538 nan 8.280 nan 0.000 0.478 95 Y N 1.969 122.459 120.300 0.315 0.000 2.409 95 Y HA 0.542 5.095 4.550 0.005 0.000 0.339 95 Y C 0.302 176.193 175.900 -0.015 0.000 1.033 95 Y CA -1.337 56.884 58.100 0.201 0.000 1.094 95 Y CB 1.210 39.831 38.460 0.268 0.000 1.210 95 Y HN 0.683 nan 8.280 nan 0.000 0.456 96 c N 0.647 119.147 118.600 -0.167 0.000 2.358 96 c HA 1.016 5.589 4.570 0.005 0.000 0.354 96 c C -0.099 173.670 174.090 -0.535 0.000 1.183 96 c CA -0.829 55.049 56.329 -0.752 0.000 2.150 96 c CB 0.436 42.174 42.510 -1.286 0.000 2.361 96 c HN 1.040 nan 8.230 nan 0.000 0.535 97 A N 2.108 124.533 122.820 -0.658 0.000 2.513 97 A HA 0.716 5.039 4.320 0.005 0.000 0.296 97 A C -0.665 176.618 177.584 -0.503 0.000 1.052 97 A CA -0.497 51.139 52.037 -0.668 0.000 0.714 97 A CB 0.944 19.198 19.000 -1.243 0.000 1.279 97 A HN 1.025 nan 8.150 nan 0.000 0.397 98 R N 1.750 121.993 120.500 -0.428 0.000 2.390 98 R HA 0.478 4.821 4.340 0.005 0.000 0.291 98 R C 0.593 176.650 176.300 -0.404 0.000 1.070 98 R CA -0.062 55.788 56.100 -0.416 0.000 1.014 98 R CB 0.803 30.797 30.300 -0.509 0.000 1.007 98 R HN 1.010 nan 8.270 nan 0.000 0.466 99 V N 1.788 121.438 119.914 -0.440 0.000 3.566 99 V HA 0.417 4.540 4.120 0.005 0.000 0.301 99 V C 0.674 176.551 176.094 -0.362 0.000 1.105 99 V CA 0.039 62.044 62.300 -0.491 0.000 1.142 99 V CB 0.484 31.858 31.823 -0.748 0.000 1.107 99 V HN 0.845 nan 8.190 nan 0.000 0.481 100 G N 0.155 108.624 108.800 -0.552 0.000 2.547 100 G HA2 0.463 4.426 3.960 0.005 0.000 0.291 100 G HA3 0.463 4.426 3.960 0.005 0.000 0.291 100 G C -0.424 174.469 174.900 -0.011 0.000 1.211 100 G CA -0.788 44.112 45.100 -0.332 0.000 0.950 100 G HN 0.940 nan 8.290 nan 0.000 0.504 101 E N -0.956 119.308 120.200 0.106 0.000 2.398 101 E HA 0.073 4.426 4.350 0.005 0.000 0.263 101 E C -0.674 175.972 176.600 0.077 0.000 1.046 101 E CA -0.183 56.322 56.400 0.175 0.000 0.908 101 E CB 0.969 30.766 29.700 0.162 0.000 0.963 101 E HN 0.471 nan 8.360 nan 0.000 0.431 102 W N 2.956 124.198 121.300 -0.095 0.000 2.308 102 W HA 0.278 4.940 4.660 0.005 0.000 0.324 102 W C 0.246 176.746 176.519 -0.031 0.000 1.387 102 W CA -0.416 56.871 57.345 -0.096 0.000 1.250 102 W CB 0.409 29.776 29.460 -0.155 0.000 1.257 102 W HN 0.452 nan 8.180 nan 0.000 0.554 103 G N 3.679 111.972 108.800 -0.845 0.000 2.448 103 G HA2 0.267 4.230 3.960 0.005 0.000 0.285 103 G HA3 0.267 4.230 3.960 0.005 0.000 0.285 103 G C 0.464 174.530 174.900 -1.391 0.000 1.176 103 G CA -0.139 44.481 45.100 -0.800 0.000 0.852 103 G HN 1.253 nan 8.290 nan 0.000 0.530 104 W N -1.396 119.406 121.300 -0.830 0.000 2.465 104 W HA 0.249 4.912 4.660 0.005 0.000 0.268 104 W C 1.546 177.832 176.519 -0.389 0.000 1.242 104 W CA 1.523 58.464 57.345 -0.673 0.000 1.248 104 W CB -0.562 28.738 29.460 -0.267 0.000 1.118 104 W HN 0.899 nan 8.180 nan 0.000 0.587 105 D N 0.094 120.311 120.400 -0.304 0.000 2.571 105 D HA 0.340 4.983 4.640 0.005 0.000 0.239 105 D C -0.119 176.122 176.300 -0.097 0.000 1.267 105 D CA 0.181 54.105 54.000 -0.126 0.000 0.823 105 D CB -0.491 40.264 40.800 -0.075 0.000 1.056 105 D HN 0.283 nan 8.370 nan 0.000 0.494 106 D N 0.813 121.099 120.400 -0.190 0.000 2.372 106 D HA 0.410 5.053 4.640 0.005 0.000 0.243 106 D C 0.606 176.942 176.300 0.061 0.000 1.121 106 D CA 0.202 54.154 54.000 -0.080 0.000 0.898 106 D CB 1.705 42.392 40.800 -0.187 0.000 1.202 106 D HN 0.289 nan 8.370 nan 0.000 0.428 107 S N 1.235 116.970 115.700 0.058 0.000 2.738 107 S HA 0.546 5.019 4.470 0.005 0.000 0.284 107 S C -2.435 172.191 174.600 0.043 0.000 1.146 107 S CA -1.354 56.883 58.200 0.063 0.000 0.997 107 S CB 0.590 63.816 63.200 0.044 0.000 1.081 107 S HN 0.265 nan 8.310 nan 0.000 0.553 108 P HA 0.166 nan 4.420 nan 0.000 0.263 108 P C -0.661 176.572 177.300 -0.111 0.000 1.195 108 P CA 0.573 63.564 63.100 -0.182 0.000 0.762 108 P CB -0.311 31.316 31.700 -0.121 0.000 0.799 109 Y N 0.595 120.780 120.300 -0.193 0.000 4.936 109 Y HA -0.252 4.301 4.550 0.005 0.000 0.260 109 Y C 1.400 177.336 175.900 0.060 0.000 0.928 109 Y CA 0.861 58.791 58.100 -0.283 0.000 1.869 109 Y CB -2.765 35.482 38.460 -0.355 0.000 1.344 109 Y HN 0.341 nan 8.280 nan 0.000 0.521 110 D N 0.864 121.377 120.400 0.189 0.000 2.311 110 D HA -0.090 4.553 4.640 0.005 0.000 0.212 110 D C 1.552 178.087 176.300 0.392 0.000 0.972 110 D CA 1.577 55.750 54.000 0.289 0.000 0.887 110 D CB -0.259 40.641 40.800 0.167 0.000 0.915 110 D HN 0.774 nan 8.370 nan 0.000 0.497 111 N N -0.696 118.128 118.700 0.207 0.000 2.214 111 N HA -0.102 4.641 4.740 0.005 0.000 0.214 111 N C 0.157 175.453 175.510 -0.356 0.000 1.132 111 N CA -0.185 52.779 53.050 -0.144 0.000 0.856 111 N CB -0.421 38.002 38.487 -0.108 0.000 1.020 111 N HN 0.064 nan 8.380 nan 0.000 0.509 112 Y N 1.683 121.875 120.300 -0.179 0.000 2.547 112 Y HA 0.162 4.715 4.550 0.006 0.000 0.325 112 Y C 0.227 176.031 175.900 -0.159 0.000 1.165 112 Y CA -1.556 56.502 58.100 -0.070 0.000 1.300 112 Y CB -1.199 37.413 38.460 0.253 0.000 1.126 112 Y HN 0.104 nan 8.280 nan 0.000 0.513 113 Y N -2.412 117.662 120.300 -0.377 0.000 2.240 113 Y HA 0.449 5.002 4.550 0.005 0.000 0.341 113 Y C 0.187 175.893 175.900 -0.324 0.000 1.326 113 Y CA -1.750 55.965 58.100 -0.641 0.000 1.569 113 Y CB 0.345 38.232 38.460 -0.956 0.000 1.426 113 Y HN -0.124 nan 8.280 nan 0.000 0.587 114 M N 2.082 121.697 119.600 0.025 0.000 2.664 114 M HA 0.128 4.611 4.480 0.005 0.000 0.332 114 M C 0.266 176.651 176.300 0.143 0.000 1.354 114 M CA -0.108 55.078 55.300 -0.191 0.000 1.399 114 M CB 0.081 32.270 32.600 -0.685 0.000 1.224 114 M HN 0.813 nan 8.290 nan 0.000 0.479 115 D N 1.753 122.166 120.400 0.023 0.000 2.097 115 D HA -0.033 4.610 4.640 0.005 0.000 0.197 115 D C -0.306 176.037 176.300 0.072 0.000 0.984 115 D CA 1.100 55.169 54.000 0.116 0.000 0.826 115 D CB 0.651 41.434 40.800 -0.028 0.000 0.973 115 D HN 0.313 nan 8.370 nan 0.000 0.460 116 V N 0.639 120.506 119.914 -0.078 0.000 2.531 116 V HA 0.378 4.501 4.120 0.005 0.000 0.301 116 V C -1.023 175.048 176.094 -0.038 0.000 1.034 116 V CA -0.917 61.369 62.300 -0.023 0.000 0.865 116 V CB 1.525 33.254 31.823 -0.157 0.000 0.995 116 V HN 0.079 nan 8.190 nan 0.000 0.424 117 W N 2.042 123.263 121.300 -0.132 0.000 2.570 117 W HA 0.744 5.406 4.660 0.005 0.000 0.337 117 W C 0.776 177.259 176.519 -0.059 0.000 1.067 117 W CA -0.390 56.873 57.345 -0.136 0.000 1.229 117 W CB 1.557 30.893 29.460 -0.205 0.000 1.355 117 W HN 0.776 nan 8.180 nan 0.000 0.555 118 G N 1.238 110.157 108.800 0.198 0.000 2.599 118 G HA2 0.157 4.120 3.960 0.005 0.000 0.264 118 G HA3 0.157 4.120 3.960 0.005 0.000 0.264 118 G C 0.379 175.471 174.900 0.321 0.000 1.200 118 G CA -0.594 44.616 45.100 0.184 0.000 0.896 118 G HN 0.570 nan 8.290 nan 0.000 0.536 119 K N 0.052 120.593 120.400 0.235 0.000 2.555 119 K HA 0.165 4.488 4.320 0.005 0.000 0.193 119 K C 1.245 177.995 176.600 0.251 0.000 1.032 119 K CA 0.702 57.145 56.287 0.261 0.000 1.004 119 K CB -0.185 32.411 32.500 0.161 0.000 0.804 119 K HN 0.969 nan 8.250 nan 0.000 0.496 120 G N 1.615 110.501 108.800 0.144 0.000 2.722 120 G HA2 -0.218 3.745 3.960 0.005 0.000 0.686 120 G HA3 -0.218 3.745 3.960 0.005 0.000 0.686 120 G C -0.317 174.512 174.900 -0.119 0.000 1.282 120 G CA -0.314 44.613 45.100 -0.289 0.000 0.817 120 G HN 0.178 nan 8.290 nan 0.000 0.605 121 T N -0.992 113.515 114.554 -0.080 0.000 2.841 121 T HA 0.710 5.063 4.350 0.005 0.000 0.285 121 T C 0.124 174.857 174.700 0.055 0.000 0.991 121 T CA 0.088 62.202 62.100 0.023 0.000 0.966 121 T CB 1.865 70.778 68.868 0.075 0.000 0.962 121 T HN 1.029 nan 8.240 nan 0.000 0.438 122 T N 3.352 117.931 114.554 0.041 0.000 2.794 122 T HA 0.480 4.833 4.350 0.005 0.000 0.296 122 T C -0.094 174.657 174.700 0.085 0.000 0.949 122 T CA -0.470 61.668 62.100 0.063 0.000 1.101 122 T CB 0.702 69.591 68.868 0.035 0.000 0.905 122 T HN 0.636 nan 8.240 nan 0.000 0.516 123 V N 5.655 125.655 119.914 0.143 0.000 2.376 123 V HA 0.370 4.493 4.120 0.005 0.000 0.287 123 V C -0.217 175.939 176.094 0.103 0.000 1.015 123 V CA -0.852 61.512 62.300 0.106 0.000 0.834 123 V CB 1.258 33.138 31.823 0.094 0.000 1.001 123 V HN 0.764 nan 8.190 nan 0.000 0.428 124 I N 5.814 126.418 120.570 0.057 0.000 2.307 124 I HA 0.351 4.524 4.170 0.005 0.000 0.289 124 I C -0.021 176.117 176.117 0.036 0.000 1.021 124 I CA -0.414 60.914 61.300 0.047 0.000 1.224 124 I CB 1.572 39.591 38.000 0.031 0.000 1.376 124 I HN 0.228 nan 8.210 nan 0.000 0.470 125 V N 6.321 126.260 119.914 0.042 0.000 2.432 125 V HA 0.141 4.264 4.120 0.005 0.000 0.275 125 V C 1.330 177.437 176.094 0.022 0.000 1.043 125 V CA 0.033 62.350 62.300 0.029 0.000 0.925 125 V CB 1.498 33.342 31.823 0.035 0.000 0.985 125 V HN 0.853 nan 8.190 nan 0.000 0.466 126 S N 2.997 118.705 115.700 0.014 0.000 2.355 126 S HA -0.040 4.433 4.470 0.005 0.000 0.222 126 S C 0.902 175.509 174.600 0.011 0.000 1.031 126 S CA 1.198 59.405 58.200 0.011 0.000 0.993 126 S CB 0.021 63.225 63.200 0.006 0.000 0.859 126 S HN 0.988 nan 8.310 nan 0.000 0.453 127 S N -2.099 113.607 115.700 0.009 0.000 3.070 127 S HA 0.582 5.055 4.470 0.005 0.000 0.320 127 S C 0.923 175.527 174.600 0.007 0.000 1.215 127 S CA 0.176 58.380 58.200 0.008 0.000 0.956 127 S CB 0.526 63.729 63.200 0.005 0.000 1.337 127 S HN 0.985 nan 8.310 nan 0.000 0.639 128 G N 0.318 109.121 108.800 0.005 0.000 2.230 128 G HA2 -0.126 3.837 3.960 0.005 0.000 0.270 128 G HA3 -0.126 3.837 3.960 0.005 0.000 0.270 128 G C 0.792 175.694 174.900 0.003 0.000 0.987 128 G CA 0.770 45.872 45.100 0.002 0.000 0.664 128 G HN 1.584 nan 8.290 nan 0.000 0.539 129 G N -0.475 108.329 108.800 0.007 0.000 2.398 129 G HA2 0.539 4.502 3.960 0.005 0.000 0.246 129 G HA3 0.539 4.502 3.960 0.005 0.000 0.246 129 G C 1.108 176.012 174.900 0.006 0.000 1.289 129 G CA 0.349 45.455 45.100 0.009 0.000 0.869 129 G HN 0.966 nan 8.290 nan 0.000 0.543 130 G N 0.851 109.652 108.800 0.003 0.000 2.471 130 G HA2 0.507 4.470 3.960 0.005 0.000 0.211 130 G HA3 0.507 4.470 3.960 0.005 0.000 0.211 130 G C 0.874 175.775 174.900 0.002 0.000 1.194 130 G CA 0.883 45.983 45.100 0.000 0.000 0.816 130 G HN 1.873 nan 8.290 nan 0.000 0.545 143 E N 2.434 122.629 120.200 -0.008 0.000 2.133 143 E HA 0.481 4.834 4.350 0.005 0.000 0.274 143 E C -0.761 175.861 176.600 0.037 0.000 0.930 143 E CA -0.509 55.895 56.400 0.007 0.000 0.770 143 E CB 0.650 30.385 29.700 0.059 0.000 1.104 143 E HN 0.307 nan 8.360 nan 0.000 0.403 144 I N 4.245 124.803 120.570 -0.021 0.000 2.496 144 I HA 0.114 4.287 4.170 0.005 0.000 0.285 144 I C -0.409 175.773 176.117 0.108 0.000 1.080 144 I CA -0.585 60.755 61.300 0.066 0.000 1.404 144 I CB 1.295 39.286 38.000 -0.015 0.000 1.403 144 I HN 0.363 nan 8.210 nan 0.000 0.539 145 V N 7.696 127.698 119.914 0.147 0.000 2.376 145 V HA 0.331 4.454 4.120 0.005 0.000 0.287 145 V C 0.183 176.350 176.094 0.120 0.000 1.015 145 V CA -0.565 61.812 62.300 0.128 0.000 0.834 145 V CB 1.561 33.458 31.823 0.123 0.000 1.001 145 V HN 0.482 nan 8.190 nan 0.000 0.428 146 L N 4.471 125.762 121.223 0.113 0.000 2.417 146 L HA 0.570 4.913 4.340 0.005 0.000 0.268 146 L C 0.257 177.203 176.870 0.127 0.000 1.158 146 L CA 0.155 55.058 54.840 0.105 0.000 0.819 146 L CB 1.195 43.296 42.059 0.070 0.000 1.112 146 L HN 0.597 nan 8.230 nan 0.000 0.458 147 T N 1.789 116.420 114.554 0.128 0.000 2.921 147 T HA 0.418 4.771 4.350 0.005 0.000 0.297 147 T C -0.635 174.157 174.700 0.152 0.000 1.013 147 T CA -0.818 61.362 62.100 0.134 0.000 0.990 147 T CB 2.039 70.977 68.868 0.116 0.000 1.023 147 T HN 0.470 nan 8.240 nan 0.000 0.447 148 Q N 0.868 120.768 119.800 0.166 0.000 2.297 148 Q HA 0.851 5.194 4.340 0.005 0.000 0.268 148 Q C -0.990 175.121 176.000 0.185 0.000 1.045 148 Q CA -1.167 54.758 55.803 0.203 0.000 0.861 148 Q CB 2.448 31.324 28.738 0.231 0.000 1.344 148 Q HN 0.894 nan 8.270 nan 0.000 0.452 149 A N 1.715 124.660 122.820 0.208 0.000 2.582 149 A HA 0.641 4.964 4.320 0.005 0.000 0.297 149 A C -2.847 174.830 177.584 0.155 0.000 1.059 149 A CA -1.148 50.982 52.037 0.156 0.000 0.705 149 A CB 1.255 20.323 19.000 0.115 0.000 1.279 149 A HN 0.405 nan 8.150 nan 0.000 0.404 150 P HA 0.381 nan 4.420 nan 0.000 0.279 150 P C 1.219 178.593 177.300 0.122 0.000 1.252 150 P CA 0.271 63.421 63.100 0.084 0.000 0.811 150 P CB 1.010 32.730 31.700 0.032 0.000 1.035 151 G N 0.662 109.525 108.800 0.106 0.000 2.442 151 G HA2 -0.094 3.869 3.960 0.005 0.000 0.219 151 G HA3 -0.094 3.869 3.960 0.005 0.000 0.219 151 G C 0.016 174.988 174.900 0.119 0.000 1.141 151 G CA 1.002 46.169 45.100 0.113 0.000 0.763 151 G HN 0.556 nan 8.290 nan 0.000 0.554 152 T N -0.548 114.065 114.554 0.097 0.000 2.912 152 T HA 0.526 4.879 4.350 0.005 0.000 0.299 152 T C -1.742 172.999 174.700 0.069 0.000 1.052 152 T CA -0.449 61.711 62.100 0.099 0.000 0.996 152 T CB 2.516 71.430 68.868 0.077 0.000 1.070 152 T HN 0.042 nan 8.240 nan 0.000 0.465 153 L N 2.560 123.830 121.223 0.078 0.000 2.471 153 L HA 0.620 4.963 4.340 0.005 0.000 0.263 153 L C -0.477 176.427 176.870 0.057 0.000 0.985 153 L CA -0.236 54.610 54.840 0.011 0.000 0.868 153 L CB 1.558 43.559 42.059 -0.097 0.000 1.203 153 L HN 0.624 nan 8.230 nan 0.000 0.429 154 S N 5.330 121.054 115.700 0.041 0.000 2.438 154 S HA 0.862 5.335 4.470 0.005 0.000 0.293 154 S C -0.542 174.092 174.600 0.057 0.000 1.141 154 S CA -0.309 57.929 58.200 0.063 0.000 1.080 154 S CB 0.122 63.343 63.200 0.034 0.000 0.978 154 S HN 0.566 nan 8.310 nan 0.000 0.479 155 L N 2.360 123.657 121.223 0.123 0.000 2.491 155 L HA 0.579 4.922 4.340 0.005 0.000 0.254 155 L C -0.578 176.395 176.870 0.171 0.000 1.048 155 L CA -0.923 53.980 54.840 0.105 0.000 0.855 155 L CB 2.376 44.471 42.059 0.059 0.000 1.466 155 L HN 0.417 nan 8.230 nan 0.000 0.409 156 S N 0.220 115.990 115.700 0.116 0.000 2.472 156 S HA 0.471 4.944 4.470 0.005 0.000 0.303 156 S C -2.614 172.069 174.600 0.139 0.000 1.099 156 S CA -1.208 57.069 58.200 0.128 0.000 1.077 156 S CB 1.736 64.969 63.200 0.055 0.000 1.031 156 S HN 0.290 nan 8.310 nan 0.000 0.487 157 P HA 0.128 nan 4.420 nan 0.000 0.253 157 P C 0.891 178.216 177.300 0.041 0.000 1.170 157 P CA 1.118 64.299 63.100 0.133 0.000 0.806 157 P CB -0.167 31.628 31.700 0.159 0.000 0.775 158 G N 2.637 111.432 108.800 -0.009 0.000 3.288 158 G HA2 -0.135 3.828 3.960 0.005 0.000 0.195 158 G HA3 -0.135 3.828 3.960 0.005 0.000 0.195 158 G C 0.227 175.093 174.900 -0.056 0.000 1.093 158 G CA -0.426 44.656 45.100 -0.030 0.000 0.852 158 G HN 0.480 nan 8.290 nan 0.000 0.453 159 E N 0.449 120.619 120.200 -0.050 0.000 2.718 159 E HA 0.421 4.774 4.350 0.005 0.000 0.263 159 E C 0.427 176.959 176.600 -0.113 0.000 1.434 159 E CA -0.140 56.218 56.400 -0.070 0.000 1.106 159 E CB 0.503 30.169 29.700 -0.055 0.000 1.029 159 E HN 0.353 nan 8.360 nan 0.000 0.631 160 R N -0.214 120.211 120.500 -0.126 0.000 2.445 160 R HA 0.517 4.860 4.340 0.005 0.000 0.308 160 R C -1.635 174.540 176.300 -0.209 0.000 0.961 160 R CA -0.418 55.584 56.100 -0.164 0.000 0.862 160 R CB 1.361 31.578 30.300 -0.139 0.000 1.144 160 R HN 0.491 nan 8.270 nan 0.000 0.447 161 A N 3.106 125.763 122.820 -0.272 0.000 2.288 161 A HA 0.501 4.824 4.320 0.005 0.000 0.320 161 A C -0.852 176.467 177.584 -0.441 0.000 1.217 161 A CA -0.450 51.344 52.037 -0.405 0.000 0.840 161 A CB 1.647 20.387 19.000 -0.433 0.000 1.179 161 A HN 0.671 nan 8.150 nan 0.000 0.504 162 T N 2.778 117.017 114.554 -0.525 0.000 2.840 162 T HA 0.583 4.936 4.350 0.005 0.000 0.287 162 T C -1.076 173.328 174.700 -0.494 0.000 0.991 162 T CA 0.099 61.971 62.100 -0.380 0.000 0.964 162 T CB 0.112 68.849 68.868 -0.218 0.000 0.954 162 T HN 0.368 nan 8.240 nan 0.000 0.438 163 F N 1.434 121.269 119.950 -0.192 0.000 2.469 163 F HA 0.637 5.166 4.527 0.005 0.000 0.332 163 F C 0.851 176.692 175.800 0.070 0.000 1.103 163 F CA -0.718 57.233 58.000 -0.082 0.000 0.979 163 F CB 1.924 40.812 39.000 -0.187 0.000 1.137 163 F HN 0.358 nan 8.300 nan 0.000 0.463 164 S N 1.423 117.347 115.700 0.373 0.000 2.532 164 S HA 0.611 5.084 4.470 0.005 0.000 0.301 164 S C -1.475 173.395 174.600 0.450 0.000 1.083 164 S CA -0.634 57.786 58.200 0.367 0.000 1.025 164 S CB 1.851 65.169 63.200 0.195 0.000 1.056 164 S HN 0.761 nan 8.310 nan 0.000 0.494 165 c N 4.026 122.887 118.600 0.434 0.000 2.432 165 c HA 0.536 5.109 4.570 0.005 0.000 0.334 165 c C -0.788 173.475 174.090 0.287 0.000 1.155 165 c CA -0.662 55.859 56.329 0.321 0.000 1.335 165 c CB -0.134 42.510 42.510 0.223 0.000 1.964 165 c HN 0.892 nan 8.230 nan 0.000 0.444 166 R N 3.880 124.503 120.500 0.204 0.000 2.229 166 R HA 0.411 4.754 4.340 0.005 0.000 0.332 166 R C -0.068 176.331 176.300 0.165 0.000 0.989 166 R CA -0.042 56.160 56.100 0.170 0.000 0.842 166 R CB 1.863 32.233 30.300 0.117 0.000 1.119 166 R HN 0.731 nan 8.270 nan 0.000 0.456 167 S N 0.871 116.692 115.700 0.201 0.000 2.554 167 S HA 0.057 4.530 4.470 0.005 0.000 0.278 167 S C 1.294 175.971 174.600 0.129 0.000 1.242 167 S CA -0.626 57.681 58.200 0.179 0.000 1.051 167 S CB 1.129 64.478 63.200 0.250 0.000 0.986 167 S HN 0.665 nan 8.310 nan 0.000 0.502 168 S N 2.813 118.592 115.700 0.131 0.000 2.561 168 S HA 0.158 4.631 4.470 0.005 0.000 0.225 168 S C 0.182 174.710 174.600 -0.121 0.000 0.977 168 S CA 0.325 58.554 58.200 0.048 0.000 0.926 168 S CB -0.415 62.846 63.200 0.101 0.000 0.769 168 S HN 0.828 nan 8.310 nan 0.000 0.533 169 H N -0.184 118.916 119.070 0.051 0.000 2.985 169 H HA 0.580 5.139 4.556 0.005 0.000 0.360 169 H C -0.850 174.514 175.328 0.060 0.000 1.221 169 H CA -0.705 55.366 56.048 0.040 0.000 1.121 169 H CB 1.461 31.235 29.762 0.021 0.000 1.854 169 H HN 0.009 nan 8.280 nan 0.000 0.551 170 S N 1.749 117.553 115.700 0.173 0.000 2.528 170 S HA 0.187 4.660 4.470 0.005 0.000 0.277 170 S C 0.255 174.937 174.600 0.137 0.000 1.297 170 S CA -0.511 57.769 58.200 0.134 0.000 1.052 170 S CB 0.038 63.287 63.200 0.081 0.000 0.917 170 S HN 0.309 nan 8.310 nan 0.000 0.492 171 I N 4.984 125.667 120.570 0.188 0.000 2.318 171 I HA 0.159 4.332 4.170 0.005 0.000 0.285 171 I C 1.590 177.765 176.117 0.097 0.000 1.127 171 I CA -0.137 61.227 61.300 0.107 0.000 1.243 171 I CB -0.396 37.630 38.000 0.042 0.000 1.498 171 I HN 0.733 nan 8.210 nan 0.000 0.535 172 R N 1.850 122.379 120.500 0.049 0.000 2.285 172 R HA -0.065 4.278 4.340 0.005 0.000 0.213 172 R C 1.461 177.766 176.300 0.008 0.000 1.068 172 R CA 1.140 57.262 56.100 0.036 0.000 1.004 172 R CB -0.427 29.886 30.300 0.023 0.000 0.873 172 R HN 0.544 nan 8.270 nan 0.000 0.467 173 S N 0.860 116.541 115.700 -0.032 0.000 2.489 173 S HA 0.047 4.520 4.470 0.005 0.000 0.228 173 S C 0.812 175.373 174.600 -0.064 0.000 0.995 173 S CA -0.028 58.135 58.200 -0.062 0.000 0.934 173 S CB -0.171 62.957 63.200 -0.121 0.000 0.771 173 S HN 0.409 nan 8.310 nan 0.000 0.522 174 R N 0.410 120.881 120.500 -0.049 0.000 3.875 174 R HA -0.121 4.222 4.340 0.005 0.000 0.321 174 R C -0.697 175.506 176.300 -0.162 0.000 1.196 174 R CA 0.738 56.815 56.100 -0.038 0.000 0.868 174 R CB -1.682 28.634 30.300 0.027 0.000 1.333 174 R HN 0.493 nan 8.270 nan 0.000 0.522 175 R N 1.165 121.448 120.500 -0.361 0.000 4.138 175 R HA 0.211 4.554 4.340 0.005 0.000 0.206 175 R C -0.347 175.446 176.300 -0.844 0.000 1.667 175 R CA -0.001 55.599 56.100 -0.833 0.000 1.481 175 R CB 0.639 30.236 30.300 -1.171 0.000 1.388 175 R HN -0.105 nan 8.270 nan 0.000 0.776 176 V N 0.813 120.509 119.914 -0.364 0.000 2.628 176 V HA 0.755 4.878 4.120 0.005 0.000 0.306 176 V C -0.113 175.976 176.094 -0.009 0.000 1.045 176 V CA -0.859 61.251 62.300 -0.316 0.000 0.905 176 V CB 1.845 33.282 31.823 -0.643 0.000 0.997 176 V HN 0.588 nan 8.190 nan 0.000 0.436 177 A N 3.265 126.022 122.820 -0.106 0.000 2.556 177 A HA 0.913 5.236 4.320 0.005 0.000 0.294 177 A C -2.161 175.125 177.584 -0.497 0.000 1.091 177 A CA -0.591 51.320 52.037 -0.211 0.000 0.704 177 A CB 1.442 20.272 19.000 -0.283 0.000 1.300 177 A HN 0.753 nan 8.150 nan 0.000 0.406 178 W N -0.120 120.906 121.300 -0.458 0.000 2.736 178 W HA 0.699 5.362 4.660 0.004 0.000 0.335 178 W C -1.203 174.996 176.519 -0.533 0.000 1.059 178 W CA 0.024 57.176 57.345 -0.321 0.000 1.226 178 W CB 1.562 30.950 29.460 -0.120 0.000 1.416 178 W HN 0.604 nan 8.180 nan 0.000 0.505 179 Y N 1.150 121.591 120.300 0.235 0.000 2.462 179 Y HA 0.384 4.937 4.550 0.005 0.000 0.346 179 Y C -0.037 175.851 175.900 -0.020 0.000 0.976 179 Y CA -1.341 56.781 58.100 0.036 0.000 1.044 179 Y CB 2.166 40.562 38.460 -0.108 0.000 1.230 179 Y HN 0.314 nan 8.280 nan 0.000 0.455 180 Q N 3.177 122.942 119.800 -0.058 0.000 2.312 180 Q HA 0.354 4.697 4.340 0.005 0.000 0.263 180 Q C -1.772 174.127 176.000 -0.169 0.000 0.995 180 Q CA -0.660 54.931 55.803 -0.352 0.000 0.853 180 Q CB 1.344 29.860 28.738 -0.371 0.000 1.300 180 Q HN 0.937 nan 8.270 nan 0.000 0.448 181 H N 4.027 122.935 119.070 -0.270 0.000 3.172 181 H HA 0.272 4.831 4.556 0.005 0.000 0.322 181 H C -1.027 174.258 175.328 -0.071 0.000 1.003 181 H CA -0.906 55.064 56.048 -0.130 0.000 1.466 181 H CB 0.940 30.721 29.762 0.032 0.000 1.673 181 H HN 0.499 nan 8.280 nan 0.000 0.512 182 K N 5.943 126.297 120.400 -0.077 0.000 2.284 182 K HA 0.234 4.557 4.320 0.005 0.000 0.287 182 K C -2.729 173.686 176.600 -0.310 0.000 1.081 182 K CA -2.013 54.193 56.287 -0.135 0.000 0.910 182 K CB 1.002 33.486 32.500 -0.026 0.000 1.088 182 K HN 0.436 nan 8.250 nan 0.000 0.478 183 P HA -0.110 nan 4.420 nan 0.000 0.263 183 P C 0.944 178.173 177.300 -0.118 0.000 1.175 183 P CA 1.163 64.044 63.100 -0.366 0.000 0.761 183 P CB 0.417 32.007 31.700 -0.183 0.000 0.794 184 G N 1.564 110.361 108.800 -0.004 0.000 2.254 184 G HA2 -0.196 3.767 3.960 0.005 0.000 0.225 184 G HA3 -0.196 3.767 3.960 0.005 0.000 0.225 184 G C 0.055 175.024 174.900 0.115 0.000 1.003 184 G CA -0.294 44.844 45.100 0.064 0.000 0.622 184 G HN 0.573 nan 8.290 nan 0.000 0.507 185 Q N 0.112 119.993 119.800 0.135 0.000 2.306 185 Q HA 0.731 5.074 4.340 0.005 0.000 0.269 185 Q C 0.301 176.441 176.000 0.233 0.000 1.053 185 Q CA -0.424 55.472 55.803 0.154 0.000 0.879 185 Q CB 1.834 30.628 28.738 0.095 0.000 1.344 185 Q HN 0.783 nan 8.270 nan 0.000 0.464 186 A N 1.897 124.803 122.820 0.144 0.000 2.511 186 A HA 0.286 4.609 4.320 0.005 0.000 0.242 186 A C -2.197 175.305 177.584 -0.136 0.000 1.069 186 A CA -0.799 51.284 52.037 0.077 0.000 0.763 186 A CB -0.585 18.472 19.000 0.096 0.000 1.001 186 A HN 0.317 nan 8.150 nan 0.000 0.498 187 P HA 0.217 nan 4.420 nan 0.000 0.268 187 P C -0.293 176.544 177.300 -0.771 0.000 1.208 187 P CA 0.136 62.587 63.100 -1.082 0.000 0.777 187 P CB 0.423 30.627 31.700 -2.492 0.000 0.875 188 R N 2.255 122.487 120.500 -0.448 0.000 2.575 188 R HA 0.482 4.825 4.340 0.005 0.000 0.293 188 R C -1.228 175.057 176.300 -0.024 0.000 0.983 188 R CA -1.050 54.953 56.100 -0.162 0.000 0.887 188 R CB 0.828 31.060 30.300 -0.112 0.000 1.184 188 R HN 0.318 nan 8.270 nan 0.000 0.445 189 L N 4.984 126.266 121.223 0.098 0.000 2.380 189 L HA 0.191 4.534 4.340 0.005 0.000 0.273 189 L C -0.264 176.550 176.870 -0.094 0.000 1.138 189 L CA 0.525 55.408 54.840 0.071 0.000 0.832 189 L CB 1.660 43.793 42.059 0.124 0.000 1.124 189 L HN 0.657 nan 8.230 nan 0.000 0.454 190 V N 4.889 124.704 119.914 -0.166 0.000 2.854 190 V HA 0.303 4.426 4.120 0.005 0.000 0.236 190 V C 0.375 176.372 176.094 -0.161 0.000 1.157 190 V CA 0.264 62.439 62.300 -0.209 0.000 1.187 190 V CB 0.432 32.135 31.823 -0.200 0.000 0.949 190 V HN 0.577 nan 8.190 nan 0.000 0.488 191 I N 1.034 121.533 120.570 -0.118 0.000 2.569 191 I HA 0.441 4.614 4.170 0.005 0.000 0.290 191 I C -0.921 175.107 176.117 -0.148 0.000 1.088 191 I CA -0.257 60.982 61.300 -0.102 0.000 1.047 191 I CB 1.663 39.687 38.000 0.040 0.000 1.237 191 I HN 0.577 nan 8.210 nan 0.000 0.421 192 H N 1.794 120.697 119.070 -0.278 0.000 2.797 192 H HA 0.714 5.273 4.556 0.005 0.000 0.372 192 H C 0.536 175.788 175.328 -0.126 0.000 1.168 192 H CA -0.425 55.395 56.048 -0.379 0.000 1.163 192 H CB 1.756 30.876 29.762 -1.069 0.000 1.778 192 H HN 0.805 nan 8.280 nan 0.000 0.551 193 G N 0.505 109.386 108.800 0.135 0.000 2.246 193 G HA2 -0.253 3.710 3.960 0.005 0.000 0.273 193 G HA3 -0.253 3.710 3.960 0.005 0.000 0.273 193 G C 0.690 175.602 174.900 0.021 0.000 1.055 193 G CA 0.552 45.712 45.100 0.100 0.000 0.851 193 G HN 1.450 nan 8.290 nan 0.000 0.500 194 V N -2.086 117.853 119.914 0.040 0.000 0.449 194 V HA -0.414 3.709 4.120 0.005 0.000 0.092 194 V C 2.412 178.568 176.094 0.104 0.000 2.531 194 V CA 3.753 66.121 62.300 0.114 0.000 3.708 194 V CB -1.836 30.087 31.823 0.167 0.000 0.981 194 V HN 2.243 nan 8.190 nan 0.000 1.031 195 S N -2.102 113.598 115.700 -0.001 0.000 2.684 195 S HA 0.241 4.714 4.470 0.005 0.000 0.268 195 S C 0.147 174.667 174.600 -0.133 0.000 1.075 195 S CA 0.166 58.344 58.200 -0.037 0.000 1.184 195 S CB 0.243 63.437 63.200 -0.011 0.000 1.129 195 S HN 0.604 nan 8.310 nan 0.000 0.630 196 N N 3.469 122.006 118.700 -0.271 0.000 2.405 196 N HA 0.183 4.926 4.740 0.005 0.000 0.260 196 N C -0.318 174.912 175.510 -0.467 0.000 1.152 196 N CA 0.016 52.808 53.050 -0.430 0.000 0.948 196 N CB 0.880 38.938 38.487 -0.715 0.000 1.111 196 N HN 0.477 nan 8.380 nan 0.000 0.485 197 R N 1.554 121.913 120.500 -0.235 0.000 2.491 197 R HA 0.302 4.645 4.340 0.005 0.000 0.283 197 R C -0.111 176.127 176.300 -0.104 0.000 1.072 197 R CA -0.452 55.561 56.100 -0.146 0.000 1.048 197 R CB 0.443 30.701 30.300 -0.070 0.000 0.983 197 R HN 0.558 nan 8.270 nan 0.000 0.450 198 A N 3.311 126.095 122.820 -0.059 0.000 2.407 198 A HA 0.212 4.535 4.320 0.005 0.000 0.248 198 A C -0.069 177.517 177.584 0.003 0.000 1.082 198 A CA -0.189 51.865 52.037 0.028 0.000 0.785 198 A CB 0.384 19.390 19.000 0.009 0.000 1.020 198 A HN 0.936 nan 8.150 nan 0.000 0.489 199 S N 0.895 116.610 115.700 0.026 0.000 2.558 199 S HA 0.406 4.879 4.470 0.005 0.000 0.288 199 S C 1.215 175.811 174.600 -0.007 0.000 1.318 199 S CA 0.154 58.360 58.200 0.010 0.000 1.056 199 S CB 0.444 63.654 63.200 0.016 0.000 0.853 199 S HN 2.530 nan 8.310 nan 0.000 0.505 200 G N 1.297 110.094 108.800 -0.006 0.000 2.168 200 G HA2 -0.207 3.756 3.960 0.005 0.000 0.263 200 G HA3 -0.207 3.756 3.960 0.005 0.000 0.263 200 G C -0.002 174.884 174.900 -0.023 0.000 0.977 200 G CA 0.204 45.298 45.100 -0.009 0.000 0.659 200 G HN 0.708 nan 8.290 nan 0.000 0.533 201 I N 1.411 121.958 120.570 -0.037 0.000 2.331 201 I HA 0.449 4.622 4.170 0.005 0.000 0.292 201 I C 1.025 177.158 176.117 0.026 0.000 0.998 201 I CA -0.655 60.603 61.300 -0.070 0.000 1.267 201 I CB 1.206 39.110 38.000 -0.160 0.000 1.386 201 I HN 0.151 nan 8.210 nan 0.000 0.476 202 S N 3.673 119.447 115.700 0.124 0.000 2.579 202 S HA 0.132 4.605 4.470 0.005 0.000 0.275 202 S C 1.296 176.009 174.600 0.187 0.000 1.345 202 S CA 0.446 58.745 58.200 0.165 0.000 1.031 202 S CB 0.713 64.030 63.200 0.195 0.000 0.892 202 S HN 0.748 nan 8.310 nan 0.000 0.529 203 D N 2.745 123.198 120.400 0.089 0.000 2.378 203 D HA 0.001 4.644 4.640 0.005 0.000 0.222 203 D C 1.873 178.185 176.300 0.019 0.000 0.980 203 D CA 0.920 54.950 54.000 0.050 0.000 0.907 203 D CB -0.370 40.438 40.800 0.013 0.000 0.899 203 D HN 0.700 nan 8.370 nan 0.000 0.527 204 R N -1.242 119.260 120.500 0.004 0.000 2.119 204 R HA -0.051 4.292 4.340 0.005 0.000 0.246 204 R C -0.047 176.113 176.300 -0.233 0.000 1.146 204 R CA 0.923 56.923 56.100 -0.167 0.000 0.962 204 R CB -0.292 29.820 30.300 -0.312 0.000 0.863 204 R HN 0.462 nan 8.270 nan 0.000 0.442 205 F N 0.191 120.093 119.950 -0.079 0.000 2.404 205 F HA 0.183 4.713 4.527 0.005 0.000 0.345 205 F C 0.459 176.191 175.800 -0.113 0.000 1.110 205 F CA -0.308 57.629 58.000 -0.106 0.000 1.130 205 F CB 1.565 40.509 39.000 -0.093 0.000 1.129 205 F HN -0.042 nan 8.300 nan 0.000 0.500 206 S N 1.265 116.978 115.700 0.021 0.000 2.607 206 S HA 0.951 5.424 4.470 0.005 0.000 0.273 206 S C -0.684 173.860 174.600 -0.092 0.000 1.148 206 S CA -0.781 57.402 58.200 -0.029 0.000 0.833 206 S CB 1.794 64.968 63.200 -0.044 0.000 1.130 206 S HN 0.920 nan 8.310 nan 0.000 0.470 207 G N -0.022 108.733 108.800 -0.075 0.000 2.658 207 G HA2 0.840 4.803 3.960 0.005 0.000 0.292 207 G HA3 0.840 4.803 3.960 0.005 0.000 0.292 207 G C -0.866 174.050 174.900 0.027 0.000 1.320 207 G CA -0.403 44.656 45.100 -0.069 0.000 0.933 207 G HN 1.842 nan 8.290 nan 0.000 0.476 208 S N -1.843 113.923 115.700 0.111 0.000 2.627 208 S HA 0.923 5.396 4.470 0.005 0.000 0.268 208 S C -0.231 174.488 174.600 0.198 0.000 1.130 208 S CA 0.123 58.393 58.200 0.116 0.000 0.819 208 S CB 1.423 64.645 63.200 0.037 0.000 1.100 208 S HN 2.679 nan 8.310 nan 0.000 0.465 209 G N -0.744 108.121 108.800 0.108 0.000 2.361 209 G HA2 0.675 4.638 3.960 0.005 0.000 0.331 209 G HA3 0.675 4.638 3.960 0.005 0.000 0.331 209 G C -0.629 174.174 174.900 -0.162 0.000 1.324 209 G CA 0.145 45.197 45.100 -0.081 0.000 0.984 209 G HN 2.230 nan 8.290 nan 0.000 0.586 210 S N -2.061 113.314 115.700 -0.543 0.000 2.615 210 S HA 1.025 5.498 4.470 0.005 0.000 0.268 210 S C 1.382 175.713 174.600 -0.448 0.000 1.146 210 S CA 1.063 59.081 58.200 -0.303 0.000 0.818 210 S CB 0.817 63.950 63.200 -0.111 0.000 1.111 210 S HN 2.796 nan 8.310 nan 0.000 0.465 211 G N 0.608 109.334 108.800 -0.124 0.000 2.815 211 G HA2 -0.216 3.747 3.960 0.005 0.000 0.326 211 G HA3 -0.216 3.747 3.960 0.005 0.000 0.326 211 G C 1.209 176.090 174.900 -0.032 0.000 1.191 211 G CA 2.645 47.709 45.100 -0.060 0.000 0.965 211 G HN 2.407 nan 8.290 nan 0.000 0.564 212 T N -2.735 111.735 114.554 -0.141 0.000 3.058 212 T HA 0.487 4.840 4.350 0.005 0.000 0.278 212 T C -0.000 174.662 174.700 -0.063 0.000 0.974 212 T CA 1.078 63.183 62.100 0.008 0.000 0.893 212 T CB 0.863 69.744 68.868 0.022 0.000 1.138 212 T HN 0.423 nan 8.240 nan 0.000 0.529 213 D N 0.631 120.800 120.400 -0.386 0.000 2.481 213 D HA 0.624 5.267 4.640 0.005 0.000 0.246 213 D C -1.469 174.508 176.300 -0.538 0.000 1.109 213 D CA -0.340 53.506 54.000 -0.257 0.000 0.845 213 D CB 1.061 41.779 40.800 -0.137 0.000 1.160 213 D HN 0.224 nan 8.370 nan 0.000 0.534 214 F N 0.774 120.817 119.950 0.156 0.000 2.563 214 F HA 0.622 5.152 4.527 0.005 0.000 0.316 214 F C 0.519 176.535 175.800 0.360 0.000 1.076 214 F CA -0.807 57.335 58.000 0.237 0.000 0.921 214 F CB 2.307 41.463 39.000 0.260 0.000 1.209 214 F HN 0.083 nan 8.300 nan 0.000 0.462 215 T N 0.382 115.214 114.554 0.464 0.000 2.903 215 T HA 0.751 5.104 4.350 0.005 0.000 0.299 215 T C -1.706 172.927 174.700 -0.111 0.000 1.093 215 T CA -0.788 61.453 62.100 0.235 0.000 1.002 215 T CB 1.896 70.815 68.868 0.084 0.000 1.127 215 T HN 0.615 nan 8.240 nan 0.000 0.488 216 L N 1.195 122.086 121.223 -0.552 0.000 2.346 216 L HA 0.870 5.213 4.340 0.005 0.000 0.274 216 L C -0.758 175.932 176.870 -0.299 0.000 1.007 216 L CA 0.038 54.404 54.840 -0.790 0.000 0.818 216 L CB 2.300 43.352 42.059 -1.679 0.000 1.284 216 L HN 0.988 nan 8.230 nan 0.000 0.424 217 T N 5.707 120.124 114.554 -0.228 0.000 2.886 217 T HA 0.627 4.980 4.350 0.005 0.000 0.292 217 T C -0.652 173.908 174.700 -0.233 0.000 1.012 217 T CA -0.178 61.813 62.100 -0.181 0.000 0.982 217 T CB 1.148 69.923 68.868 -0.155 0.000 1.018 217 T HN 0.470 nan 8.240 nan 0.000 0.451 218 I N 2.964 123.356 120.570 -0.297 0.000 2.382 218 I HA 0.238 4.411 4.170 0.005 0.000 0.285 218 I C 1.836 177.758 176.117 -0.325 0.000 1.007 218 I CA -0.833 60.188 61.300 -0.464 0.000 1.142 218 I CB 1.712 39.354 38.000 -0.596 0.000 1.289 218 I HN 0.794 nan 8.210 nan 0.000 0.453 219 T N 2.971 117.362 114.554 -0.272 0.000 2.674 219 T HA -0.021 4.332 4.350 0.005 0.000 0.265 219 T C 0.984 175.578 174.700 -0.176 0.000 1.039 219 T CA 0.903 62.890 62.100 -0.188 0.000 1.150 219 T CB -0.010 68.774 68.868 -0.141 0.000 0.864 219 T HN 0.521 nan 8.240 nan 0.000 0.427 220 R N 0.568 120.954 120.500 -0.189 0.000 2.476 220 R HA 0.643 4.986 4.340 0.005 0.000 0.305 220 R C -1.354 174.830 176.300 -0.194 0.000 0.965 220 R CA -0.686 55.320 56.100 -0.157 0.000 0.867 220 R CB 2.457 32.692 30.300 -0.109 0.000 1.176 220 R HN 0.094 nan 8.270 nan 0.000 0.447 221 V N 3.651 123.454 119.914 -0.185 0.000 2.775 221 V HA 0.079 4.202 4.120 0.005 0.000 0.299 221 V C 0.391 176.395 176.094 -0.150 0.000 1.062 221 V CA 0.167 62.330 62.300 -0.228 0.000 1.063 221 V CB 1.195 32.867 31.823 -0.250 0.000 0.994 221 V HN 0.667 nan 8.190 nan 0.000 0.483 222 E N 5.180 125.282 120.200 -0.163 0.000 2.299 222 E HA 0.388 4.741 4.350 0.005 0.000 0.260 222 E C -2.147 174.441 176.600 -0.021 0.000 0.944 222 E CA -2.140 54.231 56.400 -0.048 0.000 0.815 222 E CB 0.980 30.673 29.700 -0.012 0.000 1.252 222 E HN 0.256 nan 8.360 nan 0.000 0.418 223 P HA -0.104 nan 4.420 nan 0.000 0.226 223 P C 0.867 178.381 177.300 0.357 0.000 1.153 223 P CA 1.011 64.355 63.100 0.407 0.000 0.777 223 P CB 0.327 32.188 31.700 0.269 0.000 0.794 224 E N -0.877 119.424 120.200 0.168 0.000 2.502 224 E HA -0.078 4.275 4.350 0.005 0.000 0.194 224 E C 0.383 177.066 176.600 0.139 0.000 1.062 224 E CA 0.743 57.235 56.400 0.153 0.000 0.867 224 E CB -0.641 29.128 29.700 0.115 0.000 0.888 224 E HN 0.234 nan 8.360 nan 0.000 0.510 225 D N 0.490 120.908 120.400 0.029 0.000 2.354 225 D HA 0.058 4.701 4.640 0.005 0.000 0.209 225 D C -0.203 176.132 176.300 0.058 0.000 1.015 225 D CA 0.024 54.057 54.000 0.056 0.000 0.867 225 D CB -0.239 40.493 40.800 -0.114 0.000 0.933 225 D HN 0.141 nan 8.370 nan 0.000 0.520 226 F N 1.349 121.422 119.950 0.205 0.000 2.506 226 F HA 0.354 4.884 4.527 0.005 0.000 0.369 226 F C 1.007 176.900 175.800 0.155 0.000 1.114 226 F CA -0.230 57.886 58.000 0.194 0.000 1.121 226 F CB 0.250 39.321 39.000 0.117 0.000 1.104 226 F HN -0.160 nan 8.300 nan 0.000 0.564 227 A N 3.170 126.176 122.820 0.309 0.000 2.506 227 A HA 0.776 5.099 4.320 0.005 0.000 0.305 227 A C -1.621 175.982 177.584 0.032 0.000 1.166 227 A CA -0.898 51.178 52.037 0.066 0.000 0.638 227 A CB 0.747 19.659 19.000 -0.146 0.000 1.336 227 A HN 0.479 nan 8.150 nan 0.000 0.493 228 L N 0.312 121.460 121.223 -0.125 0.000 2.357 228 L HA 0.568 4.911 4.340 0.005 0.000 0.273 228 L C -1.339 175.261 176.870 -0.450 0.000 1.080 228 L CA -0.313 54.442 54.840 -0.142 0.000 0.803 228 L CB 1.103 43.111 42.059 -0.085 0.000 1.174 228 L HN 0.675 nan 8.230 nan 0.000 0.443 229 Y N 1.537 121.679 120.300 -0.262 0.000 2.376 229 Y HA 0.512 5.065 4.550 0.006 0.000 0.340 229 Y C -0.899 174.844 175.900 -0.262 0.000 0.965 229 Y CA -0.539 57.431 58.100 -0.217 0.000 1.078 229 Y CB 1.514 39.669 38.460 -0.507 0.000 1.193 229 Y HN 0.285 nan 8.280 nan 0.000 0.452 230 Y N 1.584 122.078 120.300 0.323 0.000 2.462 230 Y HA 0.564 5.116 4.550 0.004 0.000 0.346 230 Y C 0.110 176.034 175.900 0.041 0.000 0.976 230 Y CA -1.395 56.863 58.100 0.264 0.000 1.044 230 Y CB 1.401 40.077 38.460 0.361 0.000 1.230 230 Y HN 0.751 nan 8.280 nan 0.000 0.455 231 c N 1.243 119.753 118.600 -0.150 0.000 2.349 231 c HA 0.847 5.420 4.570 0.005 0.000 0.361 231 c C -0.596 173.343 174.090 -0.252 0.000 1.189 231 c CA -0.582 55.331 56.329 -0.693 0.000 2.155 231 c CB 1.419 43.177 42.510 -1.254 0.000 2.336 231 c HN 0.908 nan 8.230 nan 0.000 0.540 232 Q N 0.644 120.233 119.800 -0.353 0.000 2.320 232 Q HA 0.551 4.894 4.340 0.005 0.000 0.272 232 Q C -2.058 173.809 176.000 -0.223 0.000 1.023 232 Q CA -0.366 55.265 55.803 -0.288 0.000 0.855 232 Q CB 2.487 31.023 28.738 -0.337 0.000 1.367 232 Q HN 0.792 nan 8.270 nan 0.000 0.406 233 V N 4.840 124.614 119.914 -0.232 0.000 2.394 233 V HA 0.471 4.594 4.120 0.005 0.000 0.282 233 V C -0.867 175.118 176.094 -0.182 0.000 1.031 233 V CA -0.367 61.777 62.300 -0.260 0.000 0.881 233 V CB 0.536 32.204 31.823 -0.259 0.000 0.982 233 V HN 0.668 nan 8.190 nan 0.000 0.451 234 Y N 2.706 122.876 120.300 -0.217 0.000 2.570 234 Y HA 1.019 5.572 4.550 0.005 0.000 0.345 234 Y C 0.216 175.920 175.900 -0.326 0.000 1.014 234 Y CA -0.526 57.439 58.100 -0.226 0.000 1.063 234 Y CB 2.105 40.621 38.460 0.094 0.000 1.272 234 Y HN 0.752 nan 8.280 nan 0.000 0.477 235 G N -0.171 108.326 108.800 -0.505 0.000 2.772 235 G HA2 0.470 4.433 3.960 0.005 0.000 0.284 235 G HA3 0.470 4.433 3.960 0.005 0.000 0.284 235 G C -0.169 174.474 174.900 -0.428 0.000 1.217 235 G CA -0.476 44.381 45.100 -0.406 0.000 0.831 235 G HN 0.994 nan 8.290 nan 0.000 0.523 236 A N -0.653 121.806 122.820 -0.601 0.000 1.878 236 A HA 0.317 4.640 4.320 0.005 0.000 0.213 236 A C 2.142 179.591 177.584 -0.225 0.000 1.192 236 A CA 2.830 54.342 52.037 -0.876 0.000 0.619 236 A CB -0.440 17.644 19.000 -1.526 0.000 0.837 236 A HN 1.585 nan 8.150 nan 0.000 0.446 237 S N -1.390 114.115 115.700 -0.325 0.000 2.733 237 S HA 0.300 4.773 4.470 0.005 0.000 0.247 237 S C 0.020 174.440 174.600 -0.300 0.000 1.043 237 S CA 0.488 58.601 58.200 -0.146 0.000 1.066 237 S CB -0.173 63.004 63.200 -0.040 0.000 1.045 237 S HN 0.699 nan 8.310 nan 0.000 0.586 238 S N 0.924 116.240 115.700 -0.640 0.000 2.736 238 S HA 0.706 5.179 4.470 0.005 0.000 0.285 238 S C -1.507 172.613 174.600 -0.800 0.000 1.163 238 S CA -0.667 57.231 58.200 -0.503 0.000 1.025 238 S CB 0.393 63.466 63.200 -0.212 0.000 1.030 238 S HN 0.290 nan 8.310 nan 0.000 0.486 239 Y N 0.891 120.973 120.300 -0.363 0.000 2.393 239 Y HA 0.814 5.368 4.550 0.006 0.000 0.341 239 Y C 0.572 176.445 175.900 -0.045 0.000 0.988 239 Y CA -0.720 57.205 58.100 -0.293 0.000 1.078 239 Y CB 2.371 40.528 38.460 -0.504 0.000 1.203 239 Y HN 0.733 nan 8.280 nan 0.000 0.453 240 T N 3.221 117.776 114.554 0.002 0.000 2.993 240 T HA 0.688 5.041 4.350 0.005 0.000 0.312 240 T C -1.619 173.079 174.700 -0.004 0.000 1.115 240 T CA -0.601 61.581 62.100 0.136 0.000 1.027 240 T CB 0.369 69.306 68.868 0.115 0.000 1.116 240 T HN 0.303 nan 8.240 nan 0.000 0.464 241 F N 1.856 121.908 119.950 0.169 0.000 2.470 241 F HA 0.733 5.264 4.527 0.006 0.000 0.329 241 F C 1.261 177.170 175.800 0.181 0.000 1.072 241 F CA -0.548 57.558 58.000 0.176 0.000 0.989 241 F CB 1.454 40.586 39.000 0.219 0.000 1.193 241 F HN 0.750 nan 8.300 nan 0.000 0.481 242 G N 0.303 109.322 108.800 0.364 0.000 2.562 242 G HA2 0.298 4.261 3.960 0.005 0.000 0.275 242 G HA3 0.298 4.261 3.960 0.005 0.000 0.275 242 G C 0.377 175.522 174.900 0.409 0.000 1.196 242 G CA -0.476 44.802 45.100 0.297 0.000 0.908 242 G HN 0.647 nan 8.290 nan 0.000 0.524 243 Q N -0.106 119.877 119.800 0.305 0.000 2.435 243 Q HA 0.228 4.571 4.340 0.005 0.000 0.207 243 Q C 0.794 176.981 176.000 0.313 0.000 0.956 243 Q CA 0.997 56.978 55.803 0.298 0.000 0.917 243 Q CB -0.270 28.588 28.738 0.200 0.000 0.997 243 Q HN 1.800 nan 8.270 nan 0.000 0.497 244 G N -0.015 108.925 108.800 0.233 0.000 2.650 244 G HA2 -0.110 3.853 3.960 0.005 0.000 0.686 244 G HA3 -0.110 3.853 3.960 0.005 0.000 0.686 244 G C -1.027 173.883 174.900 0.017 0.000 1.205 244 G CA -0.307 44.726 45.100 -0.111 0.000 0.781 244 G HN 0.181 nan 8.290 nan 0.000 0.648 245 T N 1.512 116.085 114.554 0.032 0.000 2.841 245 T HA 0.526 4.879 4.350 0.005 0.000 0.285 245 T C 0.174 175.025 174.700 0.253 0.000 0.991 245 T CA -0.588 61.648 62.100 0.226 0.000 0.966 245 T CB 1.578 70.736 68.868 0.485 0.000 0.962 245 T HN 0.726 nan 8.240 nan 0.000 0.438 246 K N 3.612 124.143 120.400 0.219 0.000 2.285 246 K HA 0.397 4.720 4.320 0.005 0.000 0.286 246 K C -0.623 176.167 176.600 0.316 0.000 1.072 246 K CA -0.724 55.701 56.287 0.231 0.000 0.913 246 K CB 0.386 32.974 32.500 0.147 0.000 1.067 246 K HN 0.347 nan 8.250 nan 0.000 0.479 247 L N 6.087 127.569 121.223 0.432 0.000 2.282 247 L HA 0.201 4.544 4.340 0.005 0.000 0.287 247 L C -0.659 176.497 176.870 0.476 0.000 1.075 247 L CA 0.175 55.273 54.840 0.431 0.000 0.839 247 L CB 0.371 42.734 42.059 0.507 0.000 1.219 247 L HN 0.667 nan 8.230 nan 0.000 0.434 248 E N 3.762 124.171 120.200 0.348 0.000 2.222 248 E HA 0.466 4.819 4.350 0.005 0.000 0.272 248 E C -0.586 176.081 176.600 0.112 0.000 0.982 248 E CA -1.077 55.457 56.400 0.222 0.000 0.842 248 E CB 1.340 31.091 29.700 0.086 0.000 1.144 248 E HN 0.483 nan 8.360 nan 0.000 0.397 249 R N 0.525 120.757 120.500 -0.446 0.000 2.594 249 R HA 0.488 4.831 4.340 0.005 0.000 0.272 249 R C -0.468 175.707 176.300 -0.209 0.000 1.074 249 R CA 0.663 56.369 56.100 -0.657 0.000 1.105 249 R CB 0.528 30.192 30.300 -1.059 0.000 1.008 249 R HN 0.712 nan 8.270 nan 0.000 0.472 250 K N 0.000 120.343 120.400 -0.095 0.000 2.780 250 K HA 0.000 4.323 4.320 0.005 0.000 0.191 250 K CA 0.000 56.260 56.287 -0.046 0.000 0.838 250 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 250 K HN 0.000 nan 8.250 nan 0.000 0.543