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 3gh9_1_A DATA FIRST_RESID 37 DATA SEQUENCE NDAVSGQPSI KGQPVLGKDD APVTVVEFGD YKCPSCKVFN SDIFPKIQKD DATA SEQUENCE FIDKGDVKFS FVNVMFHGKG SRLAALASEE VWKEDPDSFW DFHEKLFEKQ DATA SEQUENCE PDTEQEWVTP GLLGDLAKST TKIKPETLKE NLDKETFASQ VEKDSDLNQK DATA SEQUENCE MNIQATPTIY VNDKVIKNFA DYDEIKETIE KELKGK 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 37 N HA 0.000 nan 4.740 nan 0.000 0.220 37 N C 0.000 175.504 175.510 -0.009 0.000 1.280 37 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 37 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 38 D N 0.643 121.038 120.400 -0.009 0.000 2.419 38 D HA 0.646 5.284 4.640 -0.003 0.000 0.234 38 D C -0.527 175.766 176.300 -0.011 0.000 1.014 38 D CA -0.151 53.843 54.000 -0.010 0.000 0.919 38 D CB 1.876 42.668 40.800 -0.013 0.000 1.366 38 D HN 0.571 nan 8.370 nan 0.000 0.490 39 A N 0.450 123.261 122.820 -0.016 0.000 2.587 39 A HA 0.268 4.586 4.320 -0.003 0.000 0.233 39 A C 0.549 178.142 177.584 0.015 0.000 1.049 39 A CA -0.166 51.865 52.037 -0.009 0.000 0.754 39 A CB 0.019 18.999 19.000 -0.034 0.000 0.977 39 A HN 0.416 nan 8.150 nan 0.000 0.509 40 V N 2.207 122.155 119.914 0.057 0.000 2.686 40 V HA 0.638 4.756 4.120 -0.003 0.000 0.295 40 V C 0.478 176.660 176.094 0.146 0.000 1.057 40 V CA 0.055 62.394 62.300 0.065 0.000 1.012 40 V CB 1.281 33.125 31.823 0.036 0.000 1.006 40 V HN 1.487 nan 8.190 nan 0.000 0.477 41 S N 4.098 119.854 115.700 0.094 0.000 2.489 41 S HA 0.854 5.323 4.470 -0.003 0.000 0.277 41 S C 0.122 174.797 174.600 0.126 0.000 1.230 41 S CA 0.259 58.532 58.200 0.122 0.000 1.053 41 S CB 0.251 63.479 63.200 0.047 0.000 0.955 41 S HN 2.469 nan 8.310 nan 0.000 0.488 42 G N 1.557 110.466 108.800 0.183 0.000 2.340 42 G HA2 0.340 4.298 3.960 -0.003 0.000 0.300 42 G HA3 0.340 4.298 3.960 -0.003 0.000 0.300 42 G C -1.745 173.214 174.900 0.097 0.000 1.488 42 G CA -0.976 44.185 45.100 0.102 0.000 0.878 42 G HN 0.834 nan 8.290 nan 0.000 0.618 43 Q N 1.275 121.094 119.800 0.032 0.000 2.337 43 Q HA 0.569 4.907 4.340 -0.003 0.000 0.255 43 Q C -1.875 174.076 176.000 -0.081 0.000 0.997 43 Q CA -1.570 54.230 55.803 -0.005 0.000 0.925 43 Q CB 0.966 29.707 28.738 0.005 0.000 1.212 43 Q HN 0.443 nan 8.270 nan 0.000 0.436 44 P HA 0.058 nan 4.420 nan 0.000 0.271 44 P C -0.793 176.440 177.300 -0.112 0.000 1.216 44 P CA -0.284 62.718 63.100 -0.163 0.000 0.776 44 P CB 1.241 32.818 31.700 -0.205 0.000 0.881 45 S N 1.730 117.380 115.700 -0.083 0.000 2.528 45 S HA 0.195 4.663 4.470 -0.003 0.000 0.277 45 S C 1.131 175.665 174.600 -0.109 0.000 1.297 45 S CA -0.749 57.407 58.200 -0.075 0.000 1.052 45 S CB -0.622 62.548 63.200 -0.050 0.000 0.917 45 S HN 0.420 nan 8.310 nan 0.000 0.492 46 I N 1.932 122.437 120.570 -0.108 0.000 3.891 46 I HA 0.424 4.593 4.170 -0.003 0.000 0.331 46 I C 0.555 176.611 176.117 -0.101 0.000 1.406 46 I CA -0.669 60.544 61.300 -0.145 0.000 1.139 46 I CB -0.193 37.715 38.000 -0.152 0.000 1.056 46 I HN 0.424 nan 8.210 nan 0.000 0.399 47 K N 2.403 122.766 120.400 -0.061 0.000 2.472 47 K HA 0.225 4.543 4.320 -0.003 0.000 0.280 47 K C 1.335 177.922 176.600 -0.022 0.000 1.028 47 K CA 1.227 57.500 56.287 -0.023 0.000 1.045 47 K CB 0.195 32.689 32.500 -0.010 0.000 0.902 47 K HN 0.549 nan 8.250 nan 0.000 0.478 48 G N 2.507 111.322 108.800 0.026 0.000 2.189 48 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.267 48 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.267 48 G C -0.194 174.688 174.900 -0.030 0.000 0.975 48 G CA 0.120 45.261 45.100 0.068 0.000 0.644 48 G HN 0.580 nan 8.290 nan 0.000 0.537 49 Q N 0.286 119.968 119.800 -0.197 0.000 2.214 49 Q HA 0.451 4.790 4.340 -0.003 0.000 0.251 49 Q C -2.486 172.914 176.000 -1.001 0.000 0.936 49 Q CA -2.146 53.365 55.803 -0.487 0.000 0.894 49 Q CB 1.108 29.614 28.738 -0.386 0.000 1.252 49 Q HN 0.172 nan 8.270 nan 0.000 0.448 50 P HA 0.010 nan 4.420 nan 0.000 0.264 50 P C -0.738 176.095 177.300 -0.778 0.000 1.193 50 P CA 0.176 61.876 63.100 -2.333 0.000 0.763 50 P CB 0.513 30.879 31.700 -2.223 0.000 0.810 51 V N 5.217 124.916 119.914 -0.358 0.000 2.808 51 V HA 0.628 4.746 4.120 -0.003 0.000 0.308 51 V C -1.667 174.705 176.094 0.464 0.000 1.099 51 V CA -1.016 61.411 62.300 0.211 0.000 0.920 51 V CB 2.115 33.987 31.823 0.082 0.000 1.014 51 V HN 0.303 nan 8.190 nan 0.000 0.425 52 L N 6.733 128.083 121.223 0.212 0.000 2.362 52 L HA 1.092 5.430 4.340 -0.003 0.000 0.275 52 L C 0.042 176.946 176.870 0.057 0.000 0.998 52 L CA 1.236 56.065 54.840 -0.019 0.000 0.820 52 L CB 1.396 43.036 42.059 -0.699 0.000 1.270 52 L HN 1.460 nan 8.230 nan 0.000 0.415 53 G N 2.768 111.616 108.800 0.081 0.000 2.384 53 G HA2 0.025 3.983 3.960 -0.003 0.000 0.668 53 G HA3 0.025 3.983 3.960 -0.003 0.000 0.668 53 G C -1.560 173.395 174.900 0.093 0.000 1.280 53 G CA -1.092 44.054 45.100 0.078 0.000 0.992 53 G HN 0.578 nan 8.290 nan 0.000 0.512 54 K N 0.782 121.229 120.400 0.078 0.000 2.326 54 K HA 0.284 4.602 4.320 -0.003 0.000 0.275 54 K C 1.114 177.758 176.600 0.074 0.000 1.018 54 K CA -0.401 55.930 56.287 0.073 0.000 0.962 54 K CB 0.744 33.280 32.500 0.060 0.000 0.953 54 K HN 0.533 nan 8.250 nan 0.000 0.475 55 D N 1.579 122.023 120.400 0.073 0.000 2.133 55 D HA -0.196 4.442 4.640 -0.003 0.000 0.195 55 D C 0.672 177.004 176.300 0.054 0.000 0.997 55 D CA 1.629 55.669 54.000 0.067 0.000 0.840 55 D CB 0.098 40.935 40.800 0.061 0.000 0.947 55 D HN 0.621 nan 8.370 nan 0.000 0.452 56 D N 0.274 120.703 120.400 0.049 0.000 2.325 56 D HA 0.164 4.802 4.640 -0.003 0.000 0.225 56 D C 0.282 176.607 176.300 0.041 0.000 1.096 56 D CA -0.190 53.834 54.000 0.041 0.000 0.844 56 D CB -0.513 40.309 40.800 0.036 0.000 0.925 56 D HN 0.009 nan 8.370 nan 0.000 0.513 57 A N 2.372 125.221 122.820 0.049 0.000 2.548 57 A HA 0.220 4.539 4.320 -0.003 0.000 0.247 57 A C -0.950 176.658 177.584 0.040 0.000 1.067 57 A CA -0.775 51.293 52.037 0.051 0.000 0.757 57 A CB 0.431 19.469 19.000 0.063 0.000 0.996 57 A HN 0.067 nan 8.150 nan 0.000 0.504 58 P HA 0.003 nan 4.420 nan 0.000 0.223 58 P C 0.053 177.362 177.300 0.014 0.000 1.151 58 P CA 0.825 63.939 63.100 0.024 0.000 0.787 58 P CB 0.058 31.772 31.700 0.023 0.000 0.788 59 V N 0.144 120.066 119.914 0.012 0.000 2.540 59 V HA 0.293 4.411 4.120 -0.003 0.000 0.302 59 V C -0.012 176.094 176.094 0.019 0.000 1.035 59 V CA -0.313 61.986 62.300 -0.002 0.000 0.873 59 V CB 1.979 33.772 31.823 -0.050 0.000 0.992 59 V HN -0.129 nan 8.190 nan 0.000 0.428 60 T N 4.368 118.935 114.554 0.022 0.000 2.771 60 T HA 0.554 4.903 4.350 -0.003 0.000 0.281 60 T C -0.365 174.358 174.700 0.038 0.000 0.982 60 T CA -0.316 61.799 62.100 0.025 0.000 0.978 60 T CB 1.457 70.325 68.868 -0.000 0.000 0.930 60 T HN 0.343 nan 8.240 nan 0.000 0.447 61 V N 4.510 124.462 119.914 0.063 0.000 2.417 61 V HA 0.490 4.608 4.120 -0.003 0.000 0.291 61 V C -0.203 175.810 176.094 -0.134 0.000 1.024 61 V CA -0.672 61.687 62.300 0.098 0.000 0.861 61 V CB 1.684 33.699 31.823 0.321 0.000 0.985 61 V HN 0.685 nan 8.190 nan 0.000 0.436 62 V N 4.451 124.292 119.914 -0.122 0.000 2.495 62 V HA 0.460 4.578 4.120 -0.003 0.000 0.298 62 V C -0.094 175.835 176.094 -0.276 0.000 1.031 62 V CA -0.660 61.422 62.300 -0.364 0.000 0.871 62 V CB 1.858 33.465 31.823 -0.359 0.000 0.988 62 V HN 0.957 nan 8.190 nan 0.000 0.432 63 E N 3.919 123.838 120.200 -0.467 0.000 2.133 63 E HA 0.443 4.791 4.350 -0.003 0.000 0.274 63 E C -1.579 174.714 176.600 -0.511 0.000 0.930 63 E CA -0.603 55.647 56.400 -0.249 0.000 0.770 63 E CB 0.994 30.716 29.700 0.036 0.000 1.104 63 E HN 0.527 nan 8.360 nan 0.000 0.403 64 F N 3.397 123.183 119.950 -0.274 0.000 2.375 64 F HA 0.470 4.996 4.527 -0.003 0.000 0.362 64 F C 0.872 176.443 175.800 -0.383 0.000 1.129 64 F CA 0.063 57.835 58.000 -0.380 0.000 1.154 64 F CB 1.540 40.405 39.000 -0.226 0.000 1.205 64 F HN 0.513 nan 8.300 nan 0.000 0.513 65 G N 1.783 110.306 108.800 -0.461 0.000 2.798 65 G HA2 0.511 4.469 3.960 -0.003 0.000 0.286 65 G HA3 0.511 4.469 3.960 -0.003 0.000 0.286 65 G C -2.246 172.617 174.900 -0.061 0.000 1.389 65 G CA -0.547 44.475 45.100 -0.130 0.000 0.894 65 G HN 0.334 nan 8.290 nan 0.000 0.488 66 D N -1.491 119.019 120.400 0.183 0.000 2.936 66 D HA 0.247 4.885 4.640 -0.003 0.000 0.238 66 D C -0.313 176.094 176.300 0.178 0.000 1.248 66 D CA -0.663 53.426 54.000 0.148 0.000 0.903 66 D CB 1.690 42.598 40.800 0.180 0.000 1.544 66 D HN 0.226 nan 8.370 nan 0.000 0.543 67 Y N 1.943 122.298 120.300 0.091 0.000 2.574 67 Y HA 0.033 4.582 4.550 -0.003 0.000 0.294 67 Y C 1.925 177.859 175.900 0.056 0.000 1.142 67 Y CA 0.880 58.813 58.100 -0.278 0.000 1.314 67 Y CB 0.247 38.472 38.460 -0.392 0.000 0.991 67 Y HN 0.250 nan 8.280 nan 0.000 0.555 68 K N -0.822 119.713 120.400 0.225 0.000 2.358 68 K HA 0.122 4.440 4.320 -0.003 0.000 0.197 68 K C 0.158 176.701 176.600 -0.095 0.000 1.025 68 K CA -0.040 56.376 56.287 0.216 0.000 1.104 68 K CB 0.213 32.771 32.500 0.095 0.000 0.855 68 K HN 0.178 nan 8.250 nan 0.000 0.531 69 C N 3.422 122.699 119.300 -0.039 0.000 2.464 69 C HA 0.271 4.730 4.460 -0.003 0.000 0.370 69 C C -1.110 173.926 174.990 0.076 0.000 1.267 69 C CA -2.140 56.832 59.018 -0.077 0.000 1.781 69 C CB 0.407 28.215 27.740 0.113 0.000 2.431 69 C HN 0.243 nan 8.230 nan 0.000 0.556 70 P HA -0.062 nan 4.420 nan 0.000 0.221 70 P C 1.545 178.884 177.300 0.065 0.000 1.150 70 P CA 1.327 64.469 63.100 0.069 0.000 0.800 70 P CB 0.075 31.814 31.700 0.065 0.000 0.787 71 S N -0.702 115.019 115.700 0.035 0.000 2.423 71 S HA -0.093 4.376 4.470 -0.003 0.000 0.231 71 S C 1.999 176.473 174.600 -0.210 0.000 1.014 71 S CA 1.089 59.259 58.200 -0.049 0.000 0.965 71 S CB -1.000 62.104 63.200 -0.160 0.000 0.785 71 S HN 0.257 nan 8.310 nan 0.000 0.495 72 C N 1.356 120.567 119.300 -0.148 0.000 2.457 72 C HA 0.078 4.536 4.460 -0.003 0.000 0.278 72 C C 2.596 177.328 174.990 -0.430 0.000 1.309 72 C CA 0.212 59.102 59.018 -0.214 0.000 1.735 72 C CB -0.860 26.898 27.740 0.030 0.000 1.992 72 C HN 0.595 nan 8.230 nan 0.000 0.493 73 K N 1.198 121.502 120.400 -0.160 0.000 2.026 73 K HA -0.148 4.170 4.320 -0.003 0.000 0.208 73 K C 1.892 178.446 176.600 -0.077 0.000 1.048 73 K CA 1.532 57.758 56.287 -0.102 0.000 0.929 73 K CB -0.164 32.394 32.500 0.096 0.000 0.713 73 K HN 0.320 nan 8.250 nan 0.000 0.439 74 V N 1.131 121.064 119.914 0.032 0.000 2.295 74 V HA -0.245 3.874 4.120 -0.003 0.000 0.246 74 V C 2.081 178.273 176.094 0.163 0.000 1.049 74 V CA 1.990 64.362 62.300 0.120 0.000 1.024 74 V CB -0.621 31.348 31.823 0.243 0.000 0.648 74 V HN 0.345 nan 8.190 nan 0.000 0.447 75 F N 1.883 121.876 119.950 0.072 0.000 2.126 75 F HA -0.271 4.255 4.527 -0.003 0.000 0.299 75 F C 2.294 178.100 175.800 0.011 0.000 1.096 75 F CA 2.314 60.390 58.000 0.126 0.000 1.255 75 F CB -0.468 38.577 39.000 0.074 0.000 0.997 75 F HN 0.258 nan 8.300 nan 0.000 0.479 76 N N -0.215 118.438 118.700 -0.078 0.000 2.104 76 N HA -0.217 4.521 4.740 -0.003 0.000 0.190 76 N C 1.884 177.327 175.510 -0.112 0.000 1.024 76 N CA 2.092 55.031 53.050 -0.186 0.000 0.853 76 N CB -0.300 37.930 38.487 -0.429 0.000 1.008 76 N HN 0.416 nan 8.380 nan 0.000 0.424 77 S N -1.731 113.912 115.700 -0.096 0.000 2.421 77 S HA 0.084 4.552 4.470 -0.003 0.000 0.224 77 S C 1.066 175.609 174.600 -0.096 0.000 1.035 77 S CA 0.657 58.817 58.200 -0.067 0.000 0.953 77 S CB 0.047 63.221 63.200 -0.043 0.000 0.810 77 S HN 0.213 nan 8.310 nan 0.000 0.497 78 D N 0.781 121.116 120.400 -0.109 0.000 2.379 78 D HA 0.300 4.938 4.640 -0.003 0.000 0.218 78 D C 1.664 177.827 176.300 -0.228 0.000 1.006 78 D CA 0.413 54.337 54.000 -0.125 0.000 0.893 78 D CB 0.173 40.942 40.800 -0.052 0.000 1.019 78 D HN 0.348 nan 8.370 nan 0.000 0.503 79 I N -0.474 119.902 120.570 -0.325 0.000 3.443 79 I HA 0.029 4.197 4.170 -0.003 0.000 0.277 79 I C 1.929 177.693 176.117 -0.589 0.000 1.169 79 I CA 0.140 61.163 61.300 -0.461 0.000 1.419 79 I CB -0.895 36.865 38.000 -0.400 0.000 1.331 79 I HN -0.119 nan 8.210 nan 0.000 0.458 80 F N 4.103 123.521 119.950 -0.887 0.000 2.126 80 F HA -0.092 4.433 4.527 -0.002 0.000 0.299 80 F C -0.769 174.772 175.800 -0.432 0.000 1.096 80 F CA 1.838 59.420 58.000 -0.696 0.000 1.255 80 F CB -1.574 37.045 39.000 -0.635 0.000 0.997 80 F HN 0.020 nan 8.300 nan 0.000 0.479 81 P HA -0.169 nan 4.420 nan 0.000 0.219 81 P C 0.997 178.022 177.300 -0.459 0.000 1.146 81 P CA 1.968 64.819 63.100 -0.415 0.000 0.808 81 P CB -0.116 31.451 31.700 -0.222 0.000 0.779 82 K N -0.680 119.419 120.400 -0.500 0.000 2.062 82 K HA 0.001 4.319 4.320 -0.003 0.000 0.205 82 K C 2.049 178.455 176.600 -0.323 0.000 1.051 82 K CA 1.040 57.020 56.287 -0.512 0.000 0.941 82 K CB -0.530 31.380 32.500 -0.983 0.000 0.719 82 K HN 0.164 nan 8.250 nan 0.000 0.440 83 I N 1.494 121.889 120.570 -0.291 0.000 2.226 83 I HA -0.316 3.852 4.170 -0.003 0.000 0.245 83 I C 2.815 178.798 176.117 -0.224 0.000 1.100 83 I CA 1.311 62.594 61.300 -0.029 0.000 1.374 83 I CB -0.232 37.726 38.000 -0.070 0.000 1.057 83 I HN 0.255 nan 8.210 nan 0.000 0.413 84 Q N 1.397 120.831 119.800 -0.610 0.000 2.084 84 Q HA -0.262 4.076 4.340 -0.003 0.000 0.202 84 Q C 2.228 178.056 176.000 -0.287 0.000 0.978 84 Q CA 1.815 57.300 55.803 -0.529 0.000 0.844 84 Q CB 0.012 28.322 28.738 -0.713 0.000 0.898 84 Q HN 0.322 nan 8.270 nan 0.000 0.426 85 K N -0.285 119.948 120.400 -0.278 0.000 2.001 85 K HA -0.158 4.160 4.320 -0.003 0.000 0.208 85 K C 1.447 177.908 176.600 -0.233 0.000 1.048 85 K CA 1.742 57.900 56.287 -0.215 0.000 0.932 85 K CB 0.051 32.428 32.500 -0.206 0.000 0.715 85 K HN 0.242 nan 8.250 nan 0.000 0.437 86 D N -1.019 119.197 120.400 -0.307 0.000 2.183 86 D HA -0.081 4.557 4.640 -0.003 0.000 0.203 86 D C 1.175 176.985 176.300 -0.816 0.000 0.969 86 D CA 1.160 54.800 54.000 -0.600 0.000 0.842 86 D CB 0.204 40.550 40.800 -0.757 0.000 0.957 86 D HN 0.227 nan 8.370 nan 0.000 0.484 87 F N -1.113 118.813 119.950 -0.041 0.000 2.570 87 F HA 0.302 4.827 4.527 -0.003 0.000 0.290 87 F C 2.005 177.784 175.800 -0.034 0.000 0.910 87 F CA -0.347 57.640 58.000 -0.021 0.000 1.119 87 F CB -0.025 38.981 39.000 0.010 0.000 0.922 87 F HN -0.209 nan 8.300 nan 0.000 0.703 88 I N 0.598 121.224 120.570 0.093 0.000 2.286 88 I HA -0.188 3.980 4.170 -0.003 0.000 0.245 88 I C 1.679 177.801 176.117 0.008 0.000 1.104 88 I CA 1.272 62.594 61.300 0.036 0.000 1.397 88 I CB -0.329 37.639 38.000 -0.053 0.000 1.072 88 I HN 0.028 nan 8.210 nan 0.000 0.417 89 D N 1.542 121.920 120.400 -0.036 0.000 2.149 89 D HA -0.197 4.441 4.640 -0.003 0.000 0.198 89 D C 1.953 178.247 176.300 -0.011 0.000 0.990 89 D CA 1.301 55.280 54.000 -0.034 0.000 0.839 89 D CB -0.170 40.591 40.800 -0.064 0.000 0.948 89 D HN 0.505 nan 8.370 nan 0.000 0.460 90 K N -0.688 119.710 120.400 -0.003 0.000 2.444 90 K HA 0.209 4.527 4.320 -0.003 0.000 0.193 90 K C 1.136 177.760 176.600 0.040 0.000 1.024 90 K CA 0.732 57.025 56.287 0.010 0.000 1.077 90 K CB 0.453 32.950 32.500 -0.005 0.000 0.833 90 K HN 0.053 nan 8.250 nan 0.000 0.517 91 G N 1.459 110.291 108.800 0.055 0.000 2.157 91 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.248 91 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.248 91 G C 0.235 175.184 174.900 0.083 0.000 0.979 91 G CA 0.357 45.495 45.100 0.064 0.000 0.650 91 G HN 0.420 nan 8.290 nan 0.000 0.529 92 D N -0.596 119.877 120.400 0.122 0.000 2.249 92 D HA 0.213 4.851 4.640 -0.003 0.000 0.205 92 D C 1.084 177.445 176.300 0.102 0.000 0.962 92 D CA 0.996 55.077 54.000 0.136 0.000 0.860 92 D CB 0.605 41.559 40.800 0.257 0.000 0.955 92 D HN 0.357 nan 8.370 nan 0.000 0.505 93 V N 1.144 121.133 119.914 0.125 0.000 2.656 93 V HA 0.256 4.374 4.120 -0.003 0.000 0.307 93 V C -0.394 175.771 176.094 0.117 0.000 1.051 93 V CA -0.997 61.365 62.300 0.104 0.000 0.893 93 V CB 2.499 34.398 31.823 0.126 0.000 0.999 93 V HN -0.018 nan 8.190 nan 0.000 0.426 94 K N 3.622 124.088 120.400 0.111 0.000 2.221 94 K HA 0.747 5.065 4.320 -0.003 0.000 0.258 94 K C -1.360 175.345 176.600 0.174 0.000 0.944 94 K CA -0.520 55.843 56.287 0.127 0.000 0.823 94 K CB 2.349 34.903 32.500 0.089 0.000 1.113 94 K HN 0.431 nan 8.250 nan 0.000 0.431 95 F N 1.393 121.364 119.950 0.034 0.000 2.508 95 F HA 0.509 5.035 4.527 -0.003 0.000 0.325 95 F C -0.802 175.034 175.800 0.060 0.000 1.090 95 F CA -0.278 57.763 58.000 0.069 0.000 0.945 95 F CB 2.285 41.370 39.000 0.142 0.000 1.156 95 F HN 0.715 nan 8.300 nan 0.000 0.463 96 S N 5.473 120.796 115.700 -0.629 0.000 2.548 96 S HA 0.643 5.111 4.470 -0.003 0.000 0.286 96 S C -1.817 172.489 174.600 -0.490 0.000 1.098 96 S CA -0.472 57.524 58.200 -0.341 0.000 0.930 96 S CB 1.016 64.034 63.200 -0.304 0.000 1.070 96 S HN 0.578 nan 8.310 nan 0.000 0.480 97 F N 4.095 123.877 119.950 -0.280 0.000 2.507 97 F HA 0.739 5.264 4.527 -0.003 0.000 0.325 97 F C -1.139 174.448 175.800 -0.355 0.000 1.116 97 F CA -0.474 57.374 58.000 -0.253 0.000 0.930 97 F CB 1.465 40.486 39.000 0.035 0.000 1.146 97 F HN 0.359 nan 8.300 nan 0.000 0.447 98 V N 5.991 125.307 119.914 -0.996 0.000 2.448 98 V HA 0.299 4.418 4.120 -0.003 0.000 0.295 98 V C -0.199 175.373 176.094 -0.870 0.000 1.025 98 V CA -1.130 60.685 62.300 -0.808 0.000 0.859 98 V CB 1.514 32.782 31.823 -0.925 0.000 0.988 98 V HN 0.700 nan 8.190 nan 0.000 0.431 99 N N 2.700 121.135 118.700 -0.440 0.000 2.492 99 N HA 0.301 5.039 4.740 -0.003 0.000 0.262 99 N C -0.751 174.637 175.510 -0.203 0.000 1.202 99 N CA 0.106 53.011 53.050 -0.242 0.000 0.926 99 N CB 1.852 40.366 38.487 0.044 0.000 1.078 99 N HN 0.411 nan 8.380 nan 0.000 0.454 100 V N 3.133 122.913 119.914 -0.222 0.000 2.588 100 V HA 0.317 4.436 4.120 -0.003 0.000 0.304 100 V C -0.161 175.799 176.094 -0.223 0.000 1.042 100 V CA -0.715 61.395 62.300 -0.317 0.000 0.877 100 V CB 1.760 33.232 31.823 -0.585 0.000 0.996 100 V HN 0.525 nan 8.190 nan 0.000 0.425 101 M N 5.124 124.629 119.600 -0.157 0.000 2.628 101 M HA 0.475 4.953 4.480 -0.003 0.000 0.327 101 M C -0.149 176.284 176.300 0.220 0.000 1.223 101 M CA -0.039 55.288 55.300 0.043 0.000 1.221 101 M CB 0.073 32.713 32.600 0.067 0.000 1.202 101 M HN 0.507 nan 8.290 nan 0.000 0.473 102 F N -0.446 119.555 119.950 0.086 0.000 2.720 102 F HA 0.235 4.760 4.527 -0.003 0.000 0.301 102 F C 1.217 176.859 175.800 -0.264 0.000 1.103 102 F CA 0.233 58.191 58.000 -0.071 0.000 1.291 102 F CB 0.166 39.110 39.000 -0.094 0.000 1.086 102 F HN 0.504 nan 8.300 nan 0.000 0.592 103 H N -0.469 118.737 119.070 0.227 0.000 2.502 103 H HA 0.461 5.015 4.556 -0.003 0.000 0.268 103 H C 1.260 176.637 175.328 0.082 0.000 1.177 103 H CA 0.479 56.614 56.048 0.146 0.000 0.961 103 H CB 0.123 29.981 29.762 0.159 0.000 1.737 103 H HN 0.253 nan 8.280 nan 0.000 0.569 104 G N 1.685 110.559 108.800 0.123 0.000 2.553 104 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.242 104 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.242 104 G C 0.998 175.928 174.900 0.050 0.000 1.277 104 G CA 0.128 45.270 45.100 0.072 0.000 0.910 104 G HN 0.324 nan 8.290 nan 0.000 0.576 105 K N 1.098 121.510 120.400 0.020 0.000 2.057 105 K HA -0.079 4.239 4.320 -0.003 0.000 0.207 105 K C 2.793 179.372 176.600 -0.035 0.000 1.049 105 K CA 2.623 58.908 56.287 -0.003 0.000 0.931 105 K CB -1.160 31.334 32.500 -0.011 0.000 0.714 105 K HN 0.830 nan 8.250 nan 0.000 0.440 106 G N 0.111 108.866 108.800 -0.075 0.000 2.432 106 G HA2 -0.186 3.773 3.960 -0.003 0.000 0.219 106 G HA3 -0.186 3.773 3.960 -0.003 0.000 0.219 106 G C 1.642 176.453 174.900 -0.148 0.000 1.135 106 G CA 0.918 45.906 45.100 -0.186 0.000 0.767 106 G HN 0.310 nan 8.290 nan 0.000 0.550 107 S N -0.266 115.419 115.700 -0.024 0.000 2.382 107 S HA -0.071 4.398 4.470 -0.003 0.000 0.228 107 S C 2.243 176.879 174.600 0.060 0.000 1.027 107 S CA 1.130 59.366 58.200 0.060 0.000 0.991 107 S CB -0.136 63.155 63.200 0.152 0.000 0.823 107 S HN 0.497 nan 8.310 nan 0.000 0.469 108 R N 0.880 121.403 120.500 0.038 0.000 2.062 108 R HA 0.084 4.422 4.340 -0.003 0.000 0.229 108 R C 2.257 178.573 176.300 0.026 0.000 1.128 108 R CA 0.855 56.981 56.100 0.042 0.000 0.960 108 R CB -0.369 29.953 30.300 0.036 0.000 0.855 108 R HN 0.323 nan 8.270 nan 0.000 0.432 109 L N 0.532 121.745 121.223 -0.016 0.000 2.013 109 L HA -0.214 4.124 4.340 -0.003 0.000 0.212 109 L C 2.654 179.499 176.870 -0.042 0.000 1.073 109 L CA 1.696 56.514 54.840 -0.036 0.000 0.753 109 L CB -0.640 41.369 42.059 -0.083 0.000 0.890 109 L HN 0.397 nan 8.230 nan 0.000 0.432 110 A N -0.420 122.353 122.820 -0.078 0.000 1.902 110 A HA -0.200 4.118 4.320 -0.003 0.000 0.217 110 A C 2.457 180.053 177.584 0.019 0.000 1.181 110 A CA 1.823 53.790 52.037 -0.117 0.000 0.623 110 A CB -0.667 18.241 19.000 -0.153 0.000 0.818 110 A HN 0.483 nan 8.150 nan 0.000 0.443 111 A N -0.272 122.633 122.820 0.142 0.000 1.898 111 A HA -0.015 4.303 4.320 -0.003 0.000 0.216 111 A C 2.158 179.822 177.584 0.134 0.000 1.181 111 A CA 1.446 53.614 52.037 0.219 0.000 0.620 111 A CB -0.638 18.469 19.000 0.179 0.000 0.819 111 A HN 0.467 nan 8.150 nan 0.000 0.442 112 L N -0.633 120.641 121.223 0.085 0.000 2.042 112 L HA -0.244 4.094 4.340 -0.003 0.000 0.210 112 L C 3.088 179.961 176.870 0.005 0.000 1.076 112 L CA 1.234 56.119 54.840 0.076 0.000 0.749 112 L CB -0.560 41.549 42.059 0.083 0.000 0.893 112 L HN 0.442 nan 8.230 nan 0.000 0.432 113 A N -1.040 121.773 122.820 -0.011 0.000 1.873 113 A HA -0.234 4.084 4.320 -0.003 0.000 0.215 113 A C 2.544 180.034 177.584 -0.156 0.000 1.186 113 A CA 1.991 53.980 52.037 -0.081 0.000 0.616 113 A CB -0.774 18.230 19.000 0.008 0.000 0.823 113 A HN 0.363 nan 8.150 nan 0.000 0.442 114 S N -0.366 115.350 115.700 0.028 0.000 2.370 114 S HA -0.188 4.280 4.470 -0.003 0.000 0.226 114 S C 1.911 176.595 174.600 0.141 0.000 1.033 114 S CA 1.669 59.993 58.200 0.206 0.000 1.011 114 S CB -0.408 63.093 63.200 0.501 0.000 0.852 114 S HN 0.602 nan 8.310 nan 0.000 0.457 115 E N 0.901 121.107 120.200 0.010 0.000 2.106 115 E HA -0.170 4.178 4.350 -0.003 0.000 0.192 115 E C 2.077 178.405 176.600 -0.454 0.000 0.984 115 E CA 1.176 57.514 56.400 -0.103 0.000 0.806 115 E CB -0.491 29.190 29.700 -0.032 0.000 0.750 115 E HN 0.824 nan 8.360 nan 0.000 0.458 116 E N 1.273 121.018 120.200 -0.759 0.000 2.077 116 E HA -0.139 4.209 4.350 -0.003 0.000 0.193 116 E C 2.181 178.445 176.600 -0.560 0.000 0.989 116 E CA 1.143 56.854 56.400 -1.148 0.000 0.800 116 E CB 0.146 29.358 29.700 -0.813 0.000 0.746 116 E HN -0.001 nan 8.360 nan 0.000 0.452 117 V N 1.197 120.871 119.914 -0.399 0.000 2.343 117 V HA -0.248 3.870 4.120 -0.003 0.000 0.247 117 V C 2.122 178.178 176.094 -0.064 0.000 1.051 117 V CA 1.997 64.125 62.300 -0.287 0.000 1.036 117 V CB -0.971 30.528 31.823 -0.539 0.000 0.654 117 V HN 0.556 nan 8.190 nan 0.000 0.451 118 W N 0.973 122.168 121.300 -0.176 0.000 2.338 118 W HA -0.196 4.462 4.660 -0.003 0.000 0.304 118 W C 2.415 178.802 176.519 -0.220 0.000 1.212 118 W CA 1.782 58.941 57.345 -0.309 0.000 1.264 118 W CB -0.087 29.024 29.460 -0.581 0.000 1.142 118 W HN 0.182 nan 8.180 nan 0.000 0.512 119 K N 0.470 120.674 120.400 -0.326 0.000 2.001 119 K HA -0.161 4.157 4.320 -0.003 0.000 0.208 119 K C 1.791 178.227 176.600 -0.273 0.000 1.048 119 K CA 1.853 57.958 56.287 -0.304 0.000 0.932 119 K CB -0.519 31.927 32.500 -0.091 0.000 0.715 119 K HN 0.351 nan 8.250 nan 0.000 0.437 120 E N -0.099 119.969 120.200 -0.219 0.000 2.190 120 E HA -0.079 4.269 4.350 -0.003 0.000 0.191 120 E C 0.089 176.596 176.600 -0.155 0.000 0.978 120 E CA 0.500 56.812 56.400 -0.146 0.000 0.839 120 E CB 0.295 29.936 29.700 -0.099 0.000 0.787 120 E HN 0.089 nan 8.360 nan 0.000 0.473 121 D N -0.472 119.822 120.400 -0.177 0.000 2.735 121 D HA 0.088 4.726 4.640 -0.003 0.000 0.291 121 D C -2.060 174.172 176.300 -0.112 0.000 1.205 121 D CA -1.942 51.983 54.000 -0.126 0.000 0.777 121 D CB 0.761 41.514 40.800 -0.078 0.000 1.234 121 D HN -0.190 nan 8.370 nan 0.000 0.520 122 P HA -0.110 nan 4.420 nan 0.000 0.216 122 P C 0.831 178.160 177.300 0.049 0.000 1.150 122 P CA 0.867 63.768 63.100 -0.332 0.000 0.837 122 P CB 0.518 31.667 31.700 -0.919 0.000 0.786 123 D N -0.542 119.875 120.400 0.028 0.000 2.265 123 D HA -0.076 4.562 4.640 -0.003 0.000 0.208 123 D C 1.584 178.001 176.300 0.195 0.000 0.977 123 D CA 1.144 55.224 54.000 0.133 0.000 0.871 123 D CB -0.435 40.409 40.800 0.072 0.000 0.925 123 D HN 0.159 nan 8.370 nan 0.000 0.485 124 S N -0.723 115.071 115.700 0.158 0.000 2.540 124 S HA 0.089 4.558 4.470 -0.003 0.000 0.218 124 S C 1.218 175.936 174.600 0.197 0.000 0.977 124 S CA -0.614 57.682 58.200 0.159 0.000 0.918 124 S CB 0.168 63.420 63.200 0.087 0.000 0.806 124 S HN 0.223 nan 8.310 nan 0.000 0.496 125 F N 1.554 121.559 119.950 0.093 0.000 2.095 125 F HA -0.115 4.410 4.527 -0.004 0.000 0.298 125 F C 1.392 177.185 175.800 -0.012 0.000 1.104 125 F CA 1.535 59.527 58.000 -0.013 0.000 1.232 125 F CB -0.303 38.657 39.000 -0.066 0.000 0.987 125 F HN 0.278 nan 8.300 nan 0.000 0.475 126 W N 0.837 122.272 121.300 0.226 0.000 2.519 126 W HA -0.089 4.570 4.660 -0.002 0.000 0.266 126 W C 2.155 178.713 176.519 0.064 0.000 1.253 126 W CA 0.691 58.098 57.345 0.103 0.000 1.274 126 W CB -0.362 29.238 29.460 0.233 0.000 1.114 126 W HN -0.010 nan 8.180 nan 0.000 0.596 127 D N -0.289 120.257 120.400 0.243 0.000 2.123 127 D HA -0.168 4.471 4.640 -0.003 0.000 0.200 127 D C 1.812 178.157 176.300 0.075 0.000 0.976 127 D CA 1.113 55.208 54.000 0.158 0.000 0.831 127 D CB -0.780 40.108 40.800 0.147 0.000 0.974 127 D HN 0.143 nan 8.370 nan 0.000 0.469 128 F N 1.328 121.206 119.950 -0.121 0.000 2.102 128 F HA -0.220 4.305 4.527 -0.003 0.000 0.298 128 F C 2.465 178.108 175.800 -0.262 0.000 1.105 128 F CA 1.738 59.619 58.000 -0.199 0.000 1.239 128 F CB -0.362 38.484 39.000 -0.256 0.000 0.991 128 F HN -0.011 nan 8.300 nan 0.000 0.474 129 H N -0.031 118.818 119.070 -0.368 0.000 2.290 129 H HA -0.168 4.386 4.556 -0.003 0.000 0.298 129 H C 2.143 177.398 175.328 -0.122 0.000 1.087 129 H CA 2.557 58.372 56.048 -0.389 0.000 1.291 129 H CB -0.355 29.036 29.762 -0.618 0.000 1.369 129 H HN 0.402 nan 8.280 nan 0.000 0.492 130 E N -0.269 119.939 120.200 0.013 0.000 2.110 130 E HA -0.140 4.208 4.350 -0.003 0.000 0.193 130 E C 2.007 178.576 176.600 -0.052 0.000 0.988 130 E CA 1.095 57.516 56.400 0.036 0.000 0.804 130 E CB 0.175 29.945 29.700 0.116 0.000 0.745 130 E HN 0.281 nan 8.360 nan 0.000 0.458 131 K N 0.238 120.548 120.400 -0.150 0.000 2.217 131 K HA -0.077 4.241 4.320 -0.003 0.000 0.202 131 K C 2.009 178.444 176.600 -0.275 0.000 1.051 131 K CA 0.426 56.601 56.287 -0.186 0.000 0.952 131 K CB -0.296 32.090 32.500 -0.191 0.000 0.736 131 K HN 0.128 nan 8.250 nan 0.000 0.453 132 L N 0.097 121.035 121.223 -0.476 0.000 2.056 132 L HA -0.021 4.318 4.340 -0.003 0.000 0.207 132 L C 1.935 178.649 176.870 -0.260 0.000 1.078 132 L CA 1.519 56.053 54.840 -0.510 0.000 0.749 132 L CB -0.626 40.857 42.059 -0.960 0.000 0.901 132 L HN -0.066 nan 8.230 nan 0.000 0.433 133 F N 0.605 120.467 119.950 -0.148 0.000 2.134 133 F HA -0.160 4.365 4.527 -0.002 0.000 0.299 133 F C 2.490 178.216 175.800 -0.123 0.000 1.097 133 F CA 1.638 59.589 58.000 -0.082 0.000 1.264 133 F CB -0.537 38.385 39.000 -0.131 0.000 1.001 133 F HN 0.209 nan 8.300 nan 0.000 0.479 134 E N -0.439 119.786 120.200 0.043 0.000 2.204 134 E HA -0.183 4.165 4.350 -0.003 0.000 0.195 134 E C 1.922 178.459 176.600 -0.105 0.000 0.990 134 E CA 0.722 57.104 56.400 -0.029 0.000 0.821 134 E CB -0.059 29.620 29.700 -0.035 0.000 0.750 134 E HN 0.118 nan 8.360 nan 0.000 0.477 135 K N 0.948 121.259 120.400 -0.147 0.000 2.426 135 K HA 0.008 4.326 4.320 -0.003 0.000 0.193 135 K C 0.406 176.696 176.600 -0.515 0.000 1.028 135 K CA 0.009 56.166 56.287 -0.216 0.000 1.047 135 K CB 0.196 32.625 32.500 -0.119 0.000 0.821 135 K HN 0.174 nan 8.250 nan 0.000 0.513 136 Q N 2.523 121.968 119.800 -0.591 0.000 2.255 136 Q HA 0.038 4.376 4.340 -0.003 0.000 0.280 136 Q C -2.336 173.209 176.000 -0.759 0.000 1.068 136 Q CA -1.454 53.696 55.803 -1.088 0.000 0.911 136 Q CB 0.835 29.328 28.738 -0.409 0.000 1.157 136 Q HN -0.032 nan 8.270 nan 0.000 0.380 137 P HA 0.124 nan 4.420 nan 0.000 0.278 137 P C -0.801 176.310 177.300 -0.315 0.000 1.258 137 P CA -0.286 62.524 63.100 -0.483 0.000 0.811 137 P CB 0.776 32.220 31.700 -0.427 0.000 1.063 138 D N -0.758 119.539 120.400 -0.172 0.000 2.325 138 D HA 0.036 4.674 4.640 -0.003 0.000 0.225 138 D C 0.799 177.067 176.300 -0.054 0.000 1.096 138 D CA 0.589 54.533 54.000 -0.093 0.000 0.844 138 D CB -0.174 40.590 40.800 -0.059 0.000 0.925 138 D HN 0.437 nan 8.370 nan 0.000 0.513 139 T N -2.535 111.979 114.554 -0.067 0.000 2.912 139 T HA 0.333 4.681 4.350 -0.003 0.000 0.280 139 T C 0.805 175.528 174.700 0.038 0.000 0.989 139 T CA -0.747 61.348 62.100 -0.009 0.000 0.995 139 T CB 2.560 71.426 68.868 -0.004 0.000 1.077 139 T HN -0.069 nan 8.240 nan 0.000 0.531 140 E N -0.635 119.612 120.200 0.079 0.000 2.526 140 E HA 0.090 4.439 4.350 -0.003 0.000 0.208 140 E C 0.001 176.696 176.600 0.158 0.000 0.997 140 E CA -0.384 56.091 56.400 0.125 0.000 0.961 140 E CB 0.313 30.076 29.700 0.104 0.000 1.030 140 E HN 0.478 nan 8.360 nan 0.000 0.483 141 Q N 1.192 121.081 119.800 0.148 0.000 2.260 141 Q HA 0.131 4.469 4.340 -0.003 0.000 0.238 141 Q C -0.328 175.796 176.000 0.207 0.000 0.948 141 Q CA -0.237 55.652 55.803 0.143 0.000 0.895 141 Q CB 1.136 29.935 28.738 0.102 0.000 1.218 141 Q HN 0.090 nan 8.270 nan 0.000 0.470 142 E N 1.653 121.935 120.200 0.138 0.000 2.568 142 E HA -0.130 4.218 4.350 -0.003 0.000 0.262 142 E C -0.068 176.628 176.600 0.160 0.000 0.961 142 E CA 0.689 57.140 56.400 0.085 0.000 0.945 142 E CB 0.239 29.948 29.700 0.014 0.000 0.924 142 E HN 0.672 nan 8.360 nan 0.000 0.467 143 W N 3.182 124.488 121.300 0.010 0.000 2.199 143 W HA 0.273 4.932 4.660 -0.002 0.000 0.264 143 W C -0.881 175.628 176.519 -0.017 0.000 0.923 143 W CA -0.267 57.074 57.345 -0.005 0.000 1.221 143 W CB -0.164 29.289 29.460 -0.011 0.000 0.974 143 W HN 0.131 nan 8.180 nan 0.000 0.562 144 V N 4.404 123.942 119.914 -0.627 0.000 2.408 144 V HA 0.393 4.511 4.120 -0.003 0.000 0.267 144 V C 0.643 176.587 176.094 -0.251 0.000 1.047 144 V CA 0.694 62.633 62.300 -0.601 0.000 0.937 144 V CB 0.538 31.862 31.823 -0.832 0.000 0.999 144 V HN 0.183 nan 8.190 nan 0.000 0.472 145 T N 2.765 117.238 114.554 -0.135 0.000 2.901 145 T HA 0.526 4.874 4.350 -0.003 0.000 0.293 145 T C -2.249 172.419 174.700 -0.054 0.000 1.084 145 T CA -2.087 59.971 62.100 -0.071 0.000 1.008 145 T CB 2.368 71.222 68.868 -0.023 0.000 1.170 145 T HN 0.277 nan 8.240 nan 0.000 0.509 146 P HA 0.047 nan 4.420 nan 0.000 0.217 146 P C 1.798 179.095 177.300 -0.005 0.000 1.150 146 P CA 1.268 64.357 63.100 -0.018 0.000 0.832 146 P CB -0.384 31.310 31.700 -0.009 0.000 0.787 147 G N 0.075 108.874 108.800 -0.001 0.000 2.418 147 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.217 147 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.217 147 G C 1.521 176.428 174.900 0.012 0.000 1.158 147 G CA 0.505 45.610 45.100 0.007 0.000 0.771 147 G HN 0.275 nan 8.290 nan 0.000 0.545 148 L N -0.029 121.200 121.223 0.011 0.000 2.017 148 L HA 0.022 4.361 4.340 -0.003 0.000 0.208 148 L C 2.791 179.665 176.870 0.006 0.000 1.073 148 L CA 1.109 55.960 54.840 0.019 0.000 0.745 148 L CB -0.159 41.927 42.059 0.046 0.000 0.894 148 L HN 0.205 nan 8.230 nan 0.000 0.432 149 L N -0.625 120.598 121.223 0.000 0.000 2.141 149 L HA -0.116 4.222 4.340 -0.003 0.000 0.209 149 L C 2.590 179.519 176.870 0.099 0.000 1.094 149 L CA 1.060 55.926 54.840 0.043 0.000 0.763 149 L CB -1.171 40.908 42.059 0.034 0.000 0.908 149 L HN 0.407 nan 8.230 nan 0.000 0.437 150 G N -0.484 108.346 108.800 0.050 0.000 2.418 150 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.217 150 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.217 150 G C 1.227 176.157 174.900 0.050 0.000 1.158 150 G CA 0.775 45.902 45.100 0.045 0.000 0.771 150 G HN 0.285 nan 8.290 nan 0.000 0.545 151 D N 0.292 120.714 120.400 0.037 0.000 2.178 151 D HA -0.018 4.621 4.640 -0.003 0.000 0.202 151 D C 2.641 178.962 176.300 0.036 0.000 0.974 151 D CA 0.327 54.343 54.000 0.028 0.000 0.841 151 D CB 0.024 40.832 40.800 0.013 0.000 0.953 151 D HN 0.284 nan 8.370 nan 0.000 0.478 152 L N 0.788 122.038 121.223 0.044 0.000 2.027 152 L HA -0.129 4.210 4.340 -0.003 0.000 0.206 152 L C 2.653 179.656 176.870 0.221 0.000 1.074 152 L CA 0.957 55.828 54.840 0.050 0.000 0.745 152 L CB -0.443 41.531 42.059 -0.141 0.000 0.898 152 L HN -0.040 nan 8.230 nan 0.000 0.433 153 A N 0.237 123.219 122.820 0.270 0.000 1.917 153 A HA -0.260 4.058 4.320 -0.003 0.000 0.219 153 A C 2.333 179.965 177.584 0.079 0.000 1.182 153 A CA 1.914 54.038 52.037 0.144 0.000 0.633 153 A CB -0.417 18.608 19.000 0.041 0.000 0.819 153 A HN 0.332 nan 8.150 nan 0.000 0.448 154 K N -0.071 120.366 120.400 0.062 0.000 2.057 154 K HA -0.120 4.198 4.320 -0.003 0.000 0.207 154 K C 2.385 179.008 176.600 0.038 0.000 1.049 154 K CA 1.722 58.031 56.287 0.037 0.000 0.931 154 K CB -0.243 32.273 32.500 0.027 0.000 0.714 154 K HN 0.694 nan 8.250 nan 0.000 0.440 155 S N -0.115 115.611 115.700 0.044 0.000 2.470 155 S HA -0.056 4.412 4.470 -0.003 0.000 0.225 155 S C 1.869 176.497 174.600 0.047 0.000 1.006 155 S CA 1.203 59.424 58.200 0.034 0.000 0.934 155 S CB -0.071 63.140 63.200 0.019 0.000 0.778 155 S HN 0.370 nan 8.310 nan 0.000 0.517 156 T N -1.117 113.482 114.554 0.076 0.000 2.959 156 T HA 0.270 4.618 4.350 -0.003 0.000 0.254 156 T C 0.785 175.539 174.700 0.090 0.000 1.003 156 T CA 0.484 62.640 62.100 0.093 0.000 0.950 156 T CB 0.186 69.132 68.868 0.130 0.000 1.090 156 T HN 0.572 nan 8.240 nan 0.000 0.503 157 T N -0.686 113.909 114.554 0.069 0.000 2.773 157 T HA 0.528 4.877 4.350 -0.003 0.000 0.278 157 T C 0.091 174.798 174.700 0.013 0.000 1.011 157 T CA -0.952 61.166 62.100 0.030 0.000 1.014 157 T CB 2.135 70.992 68.868 -0.019 0.000 1.293 157 T HN -0.049 nan 8.240 nan 0.000 0.554 158 K N -0.097 120.300 120.400 -0.005 0.000 2.404 158 K HA 0.351 4.670 4.320 -0.003 0.000 0.194 158 K C 0.158 176.746 176.600 -0.019 0.000 1.023 158 K CA -0.018 56.264 56.287 -0.008 0.000 1.094 158 K CB -0.152 32.341 32.500 -0.011 0.000 0.841 158 K HN 0.509 nan 8.250 nan 0.000 0.523 159 I N 1.945 122.494 120.570 -0.034 0.000 2.519 159 I HA 0.031 4.200 4.170 -0.003 0.000 0.287 159 I C 0.250 176.353 176.117 -0.024 0.000 1.047 159 I CA -0.405 60.870 61.300 -0.043 0.000 1.381 159 I CB 0.847 38.796 38.000 -0.085 0.000 1.417 159 I HN -0.114 nan 8.210 nan 0.000 0.540 160 K N 7.012 127.402 120.400 -0.016 0.000 2.322 160 K HA 0.163 4.482 4.320 -0.003 0.000 0.283 160 K C -1.702 174.895 176.600 -0.004 0.000 1.042 160 K CA -1.324 54.959 56.287 -0.006 0.000 0.958 160 K CB 0.847 33.346 32.500 -0.003 0.000 0.984 160 K HN 0.257 nan 8.250 nan 0.000 0.473 161 P HA -0.283 nan 4.420 nan 0.000 0.216 161 P C 1.036 178.339 177.300 0.006 0.000 1.157 161 P CA 1.420 64.525 63.100 0.008 0.000 0.880 161 P CB 0.181 31.888 31.700 0.012 0.000 0.791 162 E N -1.037 119.167 120.200 0.005 0.000 2.150 162 E HA -0.121 4.227 4.350 -0.003 0.000 0.193 162 E C 1.564 178.168 176.600 0.008 0.000 0.985 162 E CA 1.506 57.910 56.400 0.006 0.000 0.814 162 E CB -1.766 27.937 29.700 0.005 0.000 0.752 162 E HN 0.173 nan 8.360 nan 0.000 0.466 163 T N 2.380 116.938 114.554 0.007 0.000 2.674 163 T HA -0.115 4.233 4.350 -0.003 0.000 0.265 163 T C 1.999 176.711 174.700 0.020 0.000 1.039 163 T CA 1.419 63.527 62.100 0.013 0.000 1.150 163 T CB -0.397 68.477 68.868 0.010 0.000 0.864 163 T HN 0.139 nan 8.240 nan 0.000 0.427 164 L N 0.532 121.758 121.223 0.005 0.000 2.046 164 L HA -0.110 4.228 4.340 -0.003 0.000 0.208 164 L C 2.466 179.346 176.870 0.016 0.000 1.077 164 L CA 1.638 56.478 54.840 0.000 0.000 0.747 164 L CB -0.236 41.800 42.059 -0.039 0.000 0.896 164 L HN 0.160 nan 8.230 nan 0.000 0.432 165 K N -0.529 119.878 120.400 0.013 0.000 2.057 165 K HA -0.237 4.082 4.320 -0.003 0.000 0.206 165 K C 1.973 178.583 176.600 0.017 0.000 1.050 165 K CA 1.592 57.887 56.287 0.013 0.000 0.935 165 K CB -0.140 32.365 32.500 0.009 0.000 0.715 165 K HN 0.441 nan 8.250 nan 0.000 0.439 166 E N 1.289 121.500 120.200 0.018 0.000 2.058 166 E HA -0.227 4.122 4.350 -0.003 0.000 0.194 166 E C 1.719 178.336 176.600 0.028 0.000 0.997 166 E CA 1.253 57.663 56.400 0.018 0.000 0.801 166 E CB 0.076 29.784 29.700 0.014 0.000 0.746 166 E HN 0.192 nan 8.360 nan 0.000 0.450 167 N N 0.498 119.228 118.700 0.050 0.000 2.166 167 N HA -0.138 4.601 4.740 -0.003 0.000 0.186 167 N C 2.045 177.609 175.510 0.090 0.000 1.019 167 N CA 0.918 54.022 53.050 0.089 0.000 0.856 167 N CB -0.227 38.370 38.487 0.183 0.000 0.993 167 N HN 0.260 nan 8.380 nan 0.000 0.426 168 L N 0.574 121.836 121.223 0.064 0.000 2.017 168 L HA -0.181 4.157 4.340 -0.003 0.000 0.208 168 L C 2.110 179.000 176.870 0.032 0.000 1.073 168 L CA 1.261 56.130 54.840 0.047 0.000 0.745 168 L CB -0.463 41.609 42.059 0.022 0.000 0.894 168 L HN 0.063 nan 8.230 nan 0.000 0.432 169 D N 0.392 120.805 120.400 0.022 0.000 2.117 169 D HA -0.184 4.455 4.640 -0.003 0.000 0.197 169 D C 2.040 178.347 176.300 0.011 0.000 0.987 169 D CA 1.351 55.359 54.000 0.012 0.000 0.829 169 D CB 0.113 40.918 40.800 0.008 0.000 0.961 169 D HN 0.144 nan 8.370 nan 0.000 0.460 170 K N 0.167 120.574 120.400 0.012 0.000 2.432 170 K HA 0.002 4.320 4.320 -0.003 0.000 0.196 170 K C 0.101 176.702 176.600 0.001 0.000 1.038 170 K CA 0.468 56.755 56.287 -0.000 0.000 0.986 170 K CB 0.126 32.618 32.500 -0.012 0.000 0.782 170 K HN 0.206 nan 8.250 nan 0.000 0.485 171 E N -0.085 120.129 120.200 0.023 0.000 2.440 171 E HA -0.235 4.113 4.350 -0.003 0.000 0.246 171 E C 0.257 176.866 176.600 0.015 0.000 1.165 171 E CA 0.433 56.855 56.400 0.037 0.000 0.726 171 E CB -1.762 27.954 29.700 0.025 0.000 1.271 171 E HN 0.303 nan 8.360 nan 0.000 0.397 172 T N -0.790 113.760 114.554 -0.007 0.000 2.721 172 T HA -0.198 4.150 4.350 -0.003 0.000 0.268 172 T C 0.999 175.517 174.700 -0.304 0.000 1.038 172 T CA 1.583 63.577 62.100 -0.176 0.000 1.145 172 T CB -0.187 68.530 68.868 -0.251 0.000 0.858 172 T HN 0.273 nan 8.240 nan 0.000 0.459 173 F N 0.299 120.249 119.950 -0.001 0.000 2.684 173 F HA 0.543 5.069 4.527 -0.002 0.000 0.298 173 F C 1.832 177.639 175.800 0.011 0.000 1.120 173 F CA -0.699 57.305 58.000 0.006 0.000 1.332 173 F CB -0.301 38.706 39.000 0.010 0.000 0.986 173 F HN 0.057 nan 8.300 nan 0.000 0.524 174 A N 0.151 123.033 122.820 0.104 0.000 1.986 174 A HA -0.260 4.059 4.320 -0.003 0.000 0.220 174 A C 2.461 180.083 177.584 0.064 0.000 1.171 174 A CA 2.248 54.330 52.037 0.074 0.000 0.640 174 A CB -0.916 18.106 19.000 0.036 0.000 0.811 174 A HN 0.428 nan 8.150 nan 0.000 0.451 175 S N -0.966 114.763 115.700 0.048 0.000 2.382 175 S HA -0.244 4.224 4.470 -0.003 0.000 0.228 175 S C 2.030 176.667 174.600 0.062 0.000 1.027 175 S CA 1.609 59.833 58.200 0.039 0.000 0.991 175 S CB -0.353 62.856 63.200 0.015 0.000 0.823 175 S HN 0.529 nan 8.310 nan 0.000 0.469 176 Q N 1.440 121.304 119.800 0.107 0.000 2.046 176 Q HA 0.025 4.363 4.340 -0.003 0.000 0.200 176 Q C 2.104 178.145 176.000 0.069 0.000 0.975 176 Q CA 1.999 57.862 55.803 0.100 0.000 0.836 176 Q CB -0.978 27.850 28.738 0.150 0.000 0.896 176 Q HN 0.436 nan 8.270 nan 0.000 0.428 177 V N 1.429 121.393 119.914 0.084 0.000 2.324 177 V HA -0.261 3.857 4.120 -0.003 0.000 0.250 177 V C 2.216 178.334 176.094 0.040 0.000 1.060 177 V CA 2.157 64.495 62.300 0.063 0.000 1.042 177 V CB -0.647 31.221 31.823 0.075 0.000 0.650 177 V HN 0.387 nan 8.190 nan 0.000 0.450 178 E N 0.192 120.416 120.200 0.040 0.000 2.106 178 E HA -0.190 4.158 4.350 -0.003 0.000 0.192 178 E C 2.240 178.851 176.600 0.019 0.000 0.984 178 E CA 1.080 57.496 56.400 0.027 0.000 0.806 178 E CB -0.244 29.471 29.700 0.024 0.000 0.750 178 E HN 0.602 nan 8.360 nan 0.000 0.458 179 K N 0.659 121.071 120.400 0.019 0.000 2.057 179 K HA -0.138 4.180 4.320 -0.003 0.000 0.207 179 K C 1.807 178.407 176.600 0.001 0.000 1.049 179 K CA 1.388 57.681 56.287 0.009 0.000 0.931 179 K CB -0.025 32.481 32.500 0.011 0.000 0.714 179 K HN -0.010 nan 8.250 nan 0.000 0.440 180 D N 0.020 120.417 120.400 -0.004 0.000 2.123 180 D HA -0.153 4.486 4.640 -0.003 0.000 0.196 180 D C 1.932 178.232 176.300 0.001 0.000 0.992 180 D CA 1.128 55.117 54.000 -0.019 0.000 0.833 180 D CB -0.366 40.411 40.800 -0.039 0.000 0.954 180 D HN -0.002 nan 8.370 nan 0.000 0.455 181 S N -0.026 115.675 115.700 0.002 0.000 2.382 181 S HA -0.167 4.301 4.470 -0.003 0.000 0.228 181 S C 1.429 176.032 174.600 0.005 0.000 1.027 181 S CA 1.305 59.508 58.200 0.004 0.000 0.991 181 S CB -0.195 63.014 63.200 0.016 0.000 0.823 181 S HN 0.082 nan 8.310 nan 0.000 0.469 182 D N 1.034 121.438 120.400 0.005 0.000 2.104 182 D HA -0.090 4.548 4.640 -0.003 0.000 0.194 182 D C 1.889 178.186 176.300 -0.005 0.000 0.994 182 D CA 0.970 54.971 54.000 0.000 0.000 0.830 182 D CB -0.573 40.228 40.800 0.001 0.000 0.959 182 D HN 0.363 nan 8.370 nan 0.000 0.452 183 L N 1.562 122.790 121.223 0.008 0.000 2.046 183 L HA -0.167 4.172 4.340 -0.003 0.000 0.208 183 L C 1.720 178.588 176.870 -0.003 0.000 1.077 183 L CA 1.984 56.839 54.840 0.025 0.000 0.747 183 L CB -0.973 41.128 42.059 0.070 0.000 0.896 183 L HN 0.140 nan 8.230 nan 0.000 0.432 184 N N -1.742 116.961 118.700 0.004 0.000 2.166 184 N HA -0.252 4.486 4.740 -0.003 0.000 0.186 184 N C 1.728 177.155 175.510 -0.139 0.000 1.019 184 N CA 1.383 54.348 53.050 -0.142 0.000 0.856 184 N CB -0.370 38.065 38.487 -0.087 0.000 0.993 184 N HN 0.557 nan 8.380 nan 0.000 0.426 185 Q N 0.239 120.005 119.800 -0.057 0.000 2.119 185 Q HA -0.123 4.215 4.340 -0.003 0.000 0.201 185 Q C 1.998 177.965 176.000 -0.054 0.000 0.972 185 Q CA 1.106 56.887 55.803 -0.036 0.000 0.847 185 Q CB -0.118 28.615 28.738 -0.008 0.000 0.903 185 Q HN 0.480 nan 8.270 nan 0.000 0.433 186 K N 0.386 120.751 120.400 -0.060 0.000 2.103 186 K HA -0.126 4.192 4.320 -0.003 0.000 0.207 186 K C 1.624 178.173 176.600 -0.085 0.000 1.048 186 K CA 1.129 57.381 56.287 -0.058 0.000 0.930 186 K CB 0.180 32.652 32.500 -0.048 0.000 0.716 186 K HN 0.130 nan 8.250 nan 0.000 0.444 187 M N 0.645 120.151 119.600 -0.158 0.000 2.561 187 M HA -0.007 4.471 4.480 -0.003 0.000 0.238 187 M C 0.273 176.494 176.300 -0.132 0.000 1.131 187 M CA 0.461 55.648 55.300 -0.189 0.000 1.046 187 M CB -1.068 31.267 32.600 -0.441 0.000 1.532 187 M HN 0.307 nan 8.290 nan 0.000 0.497 188 N N 1.811 120.447 118.700 -0.108 0.000 2.740 188 N HA -0.145 4.593 4.740 -0.003 0.000 0.248 188 N C -0.757 174.722 175.510 -0.052 0.000 1.062 188 N CA -0.215 52.801 53.050 -0.056 0.000 0.704 188 N CB -0.305 38.165 38.487 -0.029 0.000 0.968 188 N HN 0.146 nan 8.380 nan 0.000 0.547 189 I N 1.517 122.024 120.570 -0.105 0.000 2.752 189 I HA -0.108 4.060 4.170 -0.003 0.000 0.289 189 I C 1.647 177.849 176.117 0.142 0.000 1.197 189 I CA 0.859 62.127 61.300 -0.052 0.000 1.432 189 I CB 1.066 38.959 38.000 -0.179 0.000 1.359 189 I HN 0.343 nan 8.210 nan 0.000 0.571 190 Q N 4.472 124.352 119.800 0.133 0.000 2.423 190 Q HA 0.399 4.738 4.340 -0.003 0.000 0.231 190 Q C 0.265 176.353 176.000 0.147 0.000 0.894 190 Q CA 0.497 56.359 55.803 0.099 0.000 0.938 190 Q CB 0.921 29.677 28.738 0.029 0.000 1.079 190 Q HN 0.772 nan 8.270 nan 0.000 0.552 191 A N 0.802 123.773 122.820 0.251 0.000 2.572 191 A HA 0.645 4.963 4.320 -0.003 0.000 0.295 191 A C -0.673 177.078 177.584 0.280 0.000 1.072 191 A CA -0.502 51.706 52.037 0.285 0.000 0.691 191 A CB 1.302 20.389 19.000 0.144 0.000 1.291 191 A HN 0.072 nan 8.150 nan 0.000 0.404 192 T N 0.486 115.209 114.554 0.281 0.000 2.895 192 T HA 0.814 5.162 4.350 -0.003 0.000 0.283 192 T C -2.828 171.825 174.700 -0.078 0.000 1.014 192 T CA -1.914 60.238 62.100 0.086 0.000 1.037 192 T CB 1.538 70.462 68.868 0.092 0.000 1.006 192 T HN 0.450 nan 8.240 nan 0.000 0.468 193 P HA 0.374 nan 4.420 nan 0.000 0.282 193 P C -0.776 176.454 177.300 -0.118 0.000 1.249 193 P CA -0.387 62.563 63.100 -0.249 0.000 0.806 193 P CB 0.846 32.240 31.700 -0.509 0.000 0.984 194 T N 3.427 117.985 114.554 0.005 0.000 2.779 194 T HA 0.439 4.787 4.350 -0.003 0.000 0.280 194 T C 0.066 174.854 174.700 0.145 0.000 0.987 194 T CA -0.335 61.812 62.100 0.079 0.000 0.966 194 T CB 0.290 69.215 68.868 0.095 0.000 0.933 194 T HN 0.169 nan 8.240 nan 0.000 0.442 195 I N 3.575 124.190 120.570 0.075 0.000 2.377 195 I HA 0.381 4.550 4.170 -0.003 0.000 0.293 195 I C -0.474 175.699 176.117 0.094 0.000 0.987 195 I CA -1.084 60.287 61.300 0.118 0.000 1.185 195 I CB 0.830 38.906 38.000 0.127 0.000 1.341 195 I HN 0.646 nan 8.210 nan 0.000 0.455 196 Y N 4.255 124.614 120.300 0.097 0.000 2.360 196 Y HA 0.492 5.040 4.550 -0.003 0.000 0.337 196 Y C 0.182 176.117 175.900 0.058 0.000 1.039 196 Y CA -0.806 57.343 58.100 0.080 0.000 1.109 196 Y CB 2.153 40.671 38.460 0.096 0.000 1.201 196 Y HN 0.198 nan 8.280 nan 0.000 0.458 197 V N 5.259 125.264 119.914 0.151 0.000 2.326 197 V HA 0.216 4.334 4.120 -0.003 0.000 0.281 197 V C -0.002 176.145 176.094 0.089 0.000 1.015 197 V CA -0.945 61.411 62.300 0.093 0.000 0.823 197 V CB 0.361 32.202 31.823 0.031 0.000 1.009 197 V HN 1.010 nan 8.190 nan 0.000 0.436 198 N N 4.163 122.914 118.700 0.084 0.000 1.276 198 N HA -0.269 4.469 4.740 -0.003 0.000 0.137 198 N C 1.004 176.600 175.510 0.142 0.000 0.642 198 N CA 2.154 55.251 53.050 0.077 0.000 0.986 198 N CB -0.628 37.883 38.487 0.041 0.000 1.277 198 N HN 0.965 nan 8.380 nan 0.000 0.495 199 D N 1.036 121.508 120.400 0.120 0.000 2.340 199 D HA 0.037 4.675 4.640 -0.003 0.000 0.217 199 D C -0.356 176.044 176.300 0.166 0.000 1.081 199 D CA 0.500 54.601 54.000 0.169 0.000 0.842 199 D CB 0.012 40.871 40.800 0.097 0.000 0.934 199 D HN 0.211 nan 8.370 nan 0.000 0.511 200 K N 0.903 121.363 120.400 0.099 0.000 2.183 200 K HA 0.348 4.666 4.320 -0.003 0.000 0.274 200 K C -0.341 176.172 176.600 -0.144 0.000 1.009 200 K CA -0.898 55.386 56.287 -0.005 0.000 0.888 200 K CB 2.568 35.062 32.500 -0.011 0.000 1.078 200 K HN -0.098 nan 8.250 nan 0.000 0.459 201 V N 4.747 124.503 119.914 -0.264 0.000 2.432 201 V HA 0.126 4.245 4.120 -0.003 0.000 0.271 201 V C 0.719 176.680 176.094 -0.222 0.000 1.046 201 V CA -0.791 61.228 62.300 -0.468 0.000 0.945 201 V CB 0.653 32.201 31.823 -0.458 0.000 0.992 201 V HN 0.522 nan 8.190 nan 0.000 0.471 202 I N 5.468 125.937 120.570 -0.168 0.000 2.598 202 I HA 0.112 4.280 4.170 -0.003 0.000 0.284 202 I C 1.404 177.506 176.117 -0.025 0.000 1.140 202 I CA 0.427 61.700 61.300 -0.044 0.000 1.420 202 I CB 0.625 38.650 38.000 0.043 0.000 1.387 202 I HN 0.719 nan 8.210 nan 0.000 0.553 203 K N 3.850 124.244 120.400 -0.009 0.000 2.116 203 K HA -0.068 4.250 4.320 -0.003 0.000 0.203 203 K C 0.567 177.191 176.600 0.040 0.000 1.052 203 K CA 0.927 57.216 56.287 0.004 0.000 0.952 203 K CB 0.065 32.561 32.500 -0.006 0.000 0.729 203 K HN 0.437 nan 8.250 nan 0.000 0.446 204 N N 0.206 118.929 118.700 0.038 0.000 2.549 204 N HA 0.042 4.781 4.740 -0.003 0.000 0.281 204 N C 0.179 175.693 175.510 0.007 0.000 1.084 204 N CA -0.730 52.325 53.050 0.009 0.000 0.862 204 N CB 0.678 39.129 38.487 -0.060 0.000 1.333 204 N HN -0.024 nan 8.380 nan 0.000 0.523 205 F N 2.402 122.422 119.950 0.118 0.000 2.307 205 F HA 0.136 4.662 4.527 -0.002 0.000 0.301 205 F C 1.417 177.401 175.800 0.305 0.000 1.076 205 F CA 0.955 59.080 58.000 0.208 0.000 1.383 205 F CB -0.289 38.796 39.000 0.141 0.000 1.055 205 F HN 0.424 nan 8.300 nan 0.000 0.526 206 A N -0.632 121.637 122.820 -0.918 0.000 2.251 206 A HA 0.031 4.350 4.320 -0.003 0.000 0.209 206 A C 0.514 177.998 177.584 -0.167 0.000 1.187 206 A CA 0.367 52.049 52.037 -0.591 0.000 0.823 206 A CB -0.554 17.974 19.000 -0.787 0.000 0.846 206 A HN 0.338 nan 8.150 nan 0.000 0.486 207 D N -0.784 119.566 120.400 -0.085 0.000 2.479 207 D HA 0.155 4.794 4.640 -0.003 0.000 0.218 207 D C 0.399 176.758 176.300 0.099 0.000 1.131 207 D CA -0.577 53.424 54.000 0.002 0.000 0.916 207 D CB 0.047 40.833 40.800 -0.023 0.000 1.022 207 D HN 0.300 nan 8.370 nan 0.000 0.515 208 Y N 3.045 123.346 120.300 0.002 0.000 2.352 208 Y HA -0.126 4.422 4.550 -0.003 0.000 0.292 208 Y C 1.630 177.556 175.900 0.043 0.000 1.136 208 Y CA 1.567 59.688 58.100 0.034 0.000 1.227 208 Y CB -0.027 38.440 38.460 0.013 0.000 0.991 208 Y HN 0.431 nan 8.280 nan 0.000 0.545 209 D N -0.099 120.263 120.400 -0.063 0.000 2.104 209 D HA -0.245 4.393 4.640 -0.003 0.000 0.194 209 D C 2.177 178.399 176.300 -0.129 0.000 0.994 209 D CA 1.832 55.759 54.000 -0.121 0.000 0.830 209 D CB -0.290 40.484 40.800 -0.043 0.000 0.959 209 D HN 0.550 nan 8.370 nan 0.000 0.452 210 E N -0.438 119.720 120.200 -0.069 0.000 2.077 210 E HA -0.172 4.176 4.350 -0.003 0.000 0.193 210 E C 2.301 178.860 176.600 -0.067 0.000 0.989 210 E CA 0.928 57.298 56.400 -0.050 0.000 0.800 210 E CB -0.129 29.561 29.700 -0.015 0.000 0.746 210 E HN 0.434 nan 8.360 nan 0.000 0.452 211 I N 0.670 121.200 120.570 -0.067 0.000 2.202 211 I HA -0.238 3.930 4.170 -0.003 0.000 0.242 211 I C 2.723 178.743 176.117 -0.162 0.000 1.091 211 I CA 1.053 62.335 61.300 -0.030 0.000 1.368 211 I CB -0.205 37.889 38.000 0.157 0.000 1.058 211 I HN 0.074 nan 8.210 nan 0.000 0.410 212 K N 1.089 121.253 120.400 -0.393 0.000 2.026 212 K HA -0.208 4.111 4.320 -0.003 0.000 0.208 212 K C 1.974 178.494 176.600 -0.134 0.000 1.048 212 K CA 1.626 57.730 56.287 -0.305 0.000 0.929 212 K CB -0.009 32.150 32.500 -0.568 0.000 0.713 212 K HN 0.303 nan 8.250 nan 0.000 0.439 213 E N -0.462 119.660 120.200 -0.129 0.000 2.150 213 E HA -0.129 4.219 4.350 -0.003 0.000 0.193 213 E C 1.902 178.458 176.600 -0.074 0.000 0.985 213 E CA 1.444 57.802 56.400 -0.071 0.000 0.814 213 E CB 0.008 29.673 29.700 -0.058 0.000 0.752 213 E HN 0.380 nan 8.360 nan 0.000 0.466 214 T N 1.545 116.046 114.554 -0.089 0.000 2.777 214 T HA -0.075 4.273 4.350 -0.003 0.000 0.266 214 T C 2.038 176.670 174.700 -0.113 0.000 1.040 214 T CA 0.678 62.732 62.100 -0.077 0.000 1.141 214 T CB -0.136 68.700 68.868 -0.054 0.000 0.868 214 T HN 0.095 nan 8.240 nan 0.000 0.444 215 I N 1.086 121.538 120.570 -0.198 0.000 2.163 215 I HA -0.204 3.965 4.170 -0.003 0.000 0.243 215 I C 2.599 178.549 176.117 -0.277 0.000 1.085 215 I CA 1.506 62.600 61.300 -0.345 0.000 1.347 215 I CB -0.364 37.169 38.000 -0.779 0.000 1.044 215 I HN 0.323 nan 8.210 nan 0.000 0.408 216 E N 0.504 120.595 120.200 -0.182 0.000 2.110 216 E HA -0.266 4.082 4.350 -0.003 0.000 0.193 216 E C 2.137 178.718 176.600 -0.032 0.000 0.988 216 E CA 1.053 57.428 56.400 -0.041 0.000 0.804 216 E CB -0.046 29.684 29.700 0.051 0.000 0.745 216 E HN 0.342 nan 8.360 nan 0.000 0.458 217 K N 0.775 121.149 120.400 -0.043 0.000 2.097 217 K HA -0.159 4.159 4.320 -0.003 0.000 0.205 217 K C 1.905 178.488 176.600 -0.028 0.000 1.050 217 K CA 1.033 57.303 56.287 -0.028 0.000 0.938 217 K CB 0.239 32.722 32.500 -0.027 0.000 0.718 217 K HN -0.043 nan 8.250 nan 0.000 0.442 218 E N 0.779 120.951 120.200 -0.046 0.000 2.150 218 E HA -0.154 4.194 4.350 -0.003 0.000 0.193 218 E C 2.058 178.641 176.600 -0.028 0.000 0.985 218 E CA 0.777 57.156 56.400 -0.036 0.000 0.814 218 E CB -0.055 29.617 29.700 -0.046 0.000 0.752 218 E HN 0.368 nan 8.360 nan 0.000 0.466 219 L N 0.643 121.844 121.223 -0.037 0.000 2.056 219 L HA -0.193 4.146 4.340 -0.003 0.000 0.207 219 L C 2.537 179.410 176.870 0.005 0.000 1.078 219 L CA 1.072 55.906 54.840 -0.011 0.000 0.749 219 L CB -0.292 41.771 42.059 0.006 0.000 0.901 219 L HN 0.041 nan 8.230 nan 0.000 0.433 220 K N 0.655 121.058 120.400 0.004 0.000 1.991 220 K HA -0.146 4.172 4.320 -0.003 0.000 0.212 220 K C 1.942 178.546 176.600 0.005 0.000 1.049 220 K CA 1.745 58.037 56.287 0.008 0.000 0.932 220 K CB -1.010 31.493 32.500 0.005 0.000 0.717 220 K HN 0.223 nan 8.250 nan 0.000 0.441 221 G N 1.559 110.359 108.800 0.001 0.000 2.517 221 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.222 221 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.222 221 G C 0.555 175.458 174.900 0.005 0.000 1.109 221 G CA 0.826 45.927 45.100 0.002 0.000 0.746 221 G HN 0.186 nan 8.290 nan 0.000 0.576 222 K N 0.000 120.403 120.400 0.005 0.000 2.780 222 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 222 K CA 0.000 56.292 56.287 0.009 0.000 0.838 222 K CB 0.000 32.506 32.500 0.010 0.000 1.064 222 K HN 0.000 nan 8.250 nan 0.000 0.543