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 3ee1_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVASYCDRVV AAVXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXEKK LXDSFSPSLS QDKXDGEFAH ANIDGISIRL CLNKGICSVF DATA SEQUENCE YLDGDKIQST QLSSKEYNNL LSSLPPKQFN LGKVHTITAP VSGNFKTHKP DATA SEQUENCE APEVIETAIN CCTSIIPNDD YFPVKDTDFN SVWHDIYRDI RASDSNSTKI DATA SEQUENCE YFNNIEIPLK LIADLINELG INEFIDSKKE LQXLSYNQLN KIINSNFPQQ DATA SEQUENCE DLCFQTEKLL FTSLFQDPAF ISALTSAFWQ SLHITSSSVE HIYAQIXSEN DATA SEQUENCE IENRLNFXPE XXXXNNCGHI IKINAVVPXX XXXXXXXXGR AYEVSSSILP DATA SEQUENCE SHITCNGVGI NKIETSYLVH AGTLPSSEGL RNAIPPESRQ VSFAIISPD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.652 176.600 0.086 0.000 1.382 1 E CA 0.000 56.452 56.400 0.087 0.000 0.976 1 E CB 0.000 29.728 29.700 0.046 0.000 0.812 2 V N 0.949 120.907 119.914 0.073 0.000 2.252 2 V HA 0.398 4.518 4.120 -0.000 0.000 0.249 2 V C 2.436 178.549 176.094 0.032 0.000 1.056 2 V CA 4.026 66.349 62.300 0.038 0.000 1.022 2 V CB -0.675 31.158 31.823 0.015 0.000 0.641 2 V HN 1.397 nan 8.190 nan 0.000 0.445 3 A N -1.187 121.655 122.820 0.036 0.000 2.643 3 A HA 0.654 4.974 4.320 -0.000 0.000 0.295 3 A C 1.872 179.485 177.584 0.047 0.000 1.065 3 A CA 1.340 53.377 52.037 0.001 0.000 0.986 3 A CB -0.302 18.653 19.000 -0.075 0.000 1.212 3 A HN 1.501 nan 8.150 nan 0.000 0.516 4 S N -0.690 115.135 115.700 0.209 0.000 2.465 4 S HA -0.258 4.212 4.470 -0.000 0.000 0.263 4 S C 1.448 176.270 174.600 0.370 0.000 1.135 4 S CA 3.181 61.618 58.200 0.395 0.000 1.118 4 S CB -0.840 62.469 63.200 0.182 0.000 0.994 4 S HN 1.953 nan 8.310 nan 0.000 0.455 5 Y N -3.496 116.898 120.300 0.157 0.000 2.926 5 Y HA 0.453 5.003 4.550 -0.000 0.000 0.279 5 Y C 2.434 178.362 175.900 0.045 0.000 1.035 5 Y CA 0.292 58.452 58.100 0.100 0.000 1.268 5 Y CB -0.971 37.540 38.460 0.085 0.000 1.392 5 Y HN 0.959 nan 8.280 nan 0.000 0.585 6 C N 1.127 120.445 119.300 0.031 0.000 2.401 6 C HA 0.100 4.560 4.460 -0.000 0.000 0.286 6 C C 2.384 177.376 174.990 0.004 0.000 1.332 6 C CA 2.857 61.882 59.018 0.012 0.000 1.795 6 C CB -1.667 26.074 27.740 0.001 0.000 1.922 6 C HN 0.793 nan 8.230 nan 0.000 0.520 7 D N -0.203 120.195 120.400 -0.003 0.000 2.120 7 D HA 0.103 4.743 4.640 -0.000 0.000 0.202 7 D C 2.514 178.828 176.300 0.024 0.000 0.972 7 D CA 2.581 56.590 54.000 0.016 0.000 0.837 7 D CB -0.754 40.053 40.800 0.011 0.000 0.989 7 D HN 0.787 nan 8.370 nan 0.000 0.469 8 R N 0.080 120.595 120.500 0.024 0.000 2.226 8 R HA 0.168 4.507 4.340 -0.000 0.000 0.246 8 R C 2.777 179.090 176.300 0.020 0.000 1.161 8 R CA 2.309 58.424 56.100 0.025 0.000 0.997 8 R CB -2.016 28.304 30.300 0.033 0.000 0.870 8 R HN 1.090 nan 8.270 nan 0.000 0.465 9 V N 0.148 120.074 119.914 0.019 0.000 2.214 9 V HA 0.033 4.153 4.120 -0.000 0.000 0.245 9 V C 2.984 179.086 176.094 0.014 0.000 1.047 9 V CA 3.721 66.030 62.300 0.015 0.000 0.998 9 V CB -1.307 30.524 31.823 0.013 0.000 0.633 9 V HN 0.626 nan 8.190 nan 0.000 0.446 10 V N 0.042 119.967 119.914 0.018 0.000 2.250 10 V HA -0.170 3.950 4.120 -0.000 0.000 0.250 10 V C 2.715 178.813 176.094 0.007 0.000 1.060 10 V CA 4.240 66.551 62.300 0.017 0.000 1.030 10 V CB -1.369 30.475 31.823 0.035 0.000 0.643 10 V HN 1.111 nan 8.190 nan 0.000 0.445 11 A N -0.626 122.201 122.820 0.010 0.000 2.264 11 A HA 0.500 4.819 4.320 -0.000 0.000 0.207 11 A C 1.402 178.991 177.584 0.007 0.000 1.196 11 A CA 1.351 53.393 52.037 0.008 0.000 0.778 11 A CB -0.679 18.331 19.000 0.016 0.000 0.779 11 A HN 1.879 nan 8.150 nan 0.000 0.483 12 A N -1.402 121.421 122.820 0.006 0.000 3.045 12 A HA 0.631 4.951 4.320 -0.000 0.000 0.244 12 A C -0.012 177.573 177.584 0.001 0.000 0.917 12 A CA 0.566 52.606 52.037 0.005 0.000 1.075 12 A CB -0.474 18.531 19.000 0.008 0.000 1.202 12 A HN 1.566 nan 8.150 nan 0.000 0.486 59 K N 1.257 121.658 120.400 0.001 0.000 2.199 59 K HA 0.610 4.930 4.320 -0.000 0.000 0.226 59 K C 1.336 177.936 176.600 -0.001 0.000 1.237 59 K CA 0.856 57.146 56.287 0.005 0.000 1.170 59 K CB -1.308 31.202 32.500 0.016 0.000 1.418 59 K HN 0.920 nan 8.250 nan 0.000 0.255 60 K N 0.171 120.563 120.400 -0.013 0.000 2.393 60 K HA 0.586 4.906 4.320 -0.000 0.000 0.193 60 K C 1.450 178.028 176.600 -0.037 0.000 1.026 60 K CA 0.845 57.118 56.287 -0.023 0.000 1.064 60 K CB -1.010 31.474 32.500 -0.028 0.000 0.833 60 K HN 0.951 nan 8.250 nan 0.000 0.521 64 S N -0.356 115.264 115.700 -0.133 0.000 2.470 64 S HA 0.122 4.592 4.470 -0.000 0.000 0.225 64 S C 0.641 175.105 174.600 -0.226 0.000 1.006 64 S CA 0.026 58.097 58.200 -0.215 0.000 0.934 64 S CB -0.115 62.873 63.200 -0.354 0.000 0.778 64 S HN 0.193 nan 8.310 nan 0.000 0.517 65 F N 3.060 122.969 119.950 -0.067 0.000 2.502 65 F HA 0.245 4.772 4.527 -0.000 0.000 0.371 65 F C 0.662 176.437 175.800 -0.040 0.000 1.083 65 F CA -0.270 57.679 58.000 -0.085 0.000 1.174 65 F CB 0.437 39.430 39.000 -0.011 0.000 1.096 65 F HN -0.014 nan 8.300 nan 0.000 0.545 66 S N 4.778 120.450 115.700 -0.046 0.000 2.566 66 S HA 0.414 4.884 4.470 -0.000 0.000 0.298 66 S C -2.643 172.022 174.600 0.108 0.000 1.083 66 S CA -1.699 56.479 58.200 -0.038 0.000 0.978 66 S CB 1.963 65.087 63.200 -0.126 0.000 1.073 66 S HN 0.204 nan 8.310 nan 0.000 0.491 67 P HA -0.009 nan 4.420 nan 0.000 0.257 67 P C -0.600 176.866 177.300 0.277 0.000 1.162 67 P CA 0.245 63.457 63.100 0.186 0.000 0.762 67 P CB -0.087 31.571 31.700 -0.069 0.000 0.753 68 S N 3.719 119.632 115.700 0.355 0.000 2.416 68 S HA 0.231 4.701 4.470 -0.000 0.000 0.302 68 S C 0.975 175.688 174.600 0.189 0.000 1.120 68 S CA -0.571 57.837 58.200 0.346 0.000 1.067 68 S CB -0.063 63.316 63.200 0.297 0.000 1.057 68 S HN 0.272 nan 8.310 nan 0.000 0.518 69 L N 2.319 123.625 121.223 0.138 0.000 2.265 69 L HA 0.070 4.410 4.340 -0.000 0.000 0.195 69 L C 1.755 178.656 176.870 0.053 0.000 1.083 69 L CA 0.267 55.161 54.840 0.090 0.000 0.798 69 L CB -0.952 41.154 42.059 0.078 0.000 0.989 69 L HN 0.784 nan 8.230 nan 0.000 0.472 70 S N 0.104 115.819 115.700 0.024 0.000 2.586 70 S HA -0.171 4.299 4.470 -0.000 0.000 0.256 70 S C 0.683 175.286 174.600 0.005 0.000 1.392 70 S CA 0.026 58.229 58.200 0.004 0.000 0.983 70 S CB 0.310 63.496 63.200 -0.024 0.000 0.897 70 S HN 0.288 nan 8.310 nan 0.000 0.566 71 Q N -0.326 119.474 119.800 -0.001 0.000 2.425 71 Q HA 0.034 4.374 4.340 -0.000 0.000 0.204 71 Q C 0.661 176.652 176.000 -0.015 0.000 0.933 71 Q CA 0.363 56.165 55.803 -0.001 0.000 0.939 71 Q CB -0.071 28.668 28.738 0.002 0.000 1.044 71 Q HN 0.648 nan 8.270 nan 0.000 0.513 72 D N 0.814 121.198 120.400 -0.027 0.000 2.350 72 D HA -0.054 4.586 4.640 -0.000 0.000 0.216 72 D C 0.292 176.562 176.300 -0.051 0.000 0.968 72 D CA 0.743 54.718 54.000 -0.040 0.000 0.894 72 D CB 0.164 40.934 40.800 -0.051 0.000 0.909 72 D HN -0.015 nan 8.370 nan 0.000 0.520 76 G N 2.650 111.479 108.800 0.049 0.000 2.179 76 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 76 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 76 G C 0.304 175.282 174.900 0.130 0.000 0.977 76 G CA 0.284 45.443 45.100 0.098 0.000 0.641 76 G HN 0.576 nan 8.290 nan 0.000 0.533 77 E N 0.116 120.354 120.200 0.064 0.000 2.417 77 E HA 0.361 4.711 4.350 -0.000 0.000 0.261 77 E C 1.178 177.854 176.600 0.126 0.000 1.000 77 E CA 0.149 56.563 56.400 0.024 0.000 0.919 77 E CB -0.052 29.642 29.700 -0.009 0.000 0.955 77 E HN 0.646 nan 8.360 nan 0.000 0.455 78 F N 2.929 122.932 119.950 0.089 0.000 2.752 78 F HA 0.589 5.116 4.527 -0.000 0.000 0.310 78 F C -0.098 175.824 175.800 0.204 0.000 1.097 78 F CA -0.123 57.956 58.000 0.132 0.000 1.238 78 F CB 0.435 39.494 39.000 0.099 0.000 1.061 78 F HN 0.342 nan 8.300 nan 0.000 0.591 79 A N 0.693 123.346 122.820 -0.278 0.000 2.609 79 A HA 0.724 5.044 4.320 -0.000 0.000 0.291 79 A C -1.521 176.077 177.584 0.024 0.000 1.096 79 A CA -0.314 51.702 52.037 -0.035 0.000 0.684 79 A CB 1.054 19.921 19.000 -0.221 0.000 1.282 79 A HN 0.608 nan 8.150 nan 0.000 0.412 80 H N -0.949 118.235 119.070 0.189 0.000 3.037 80 H HA 0.839 5.395 4.556 -0.000 0.000 0.355 80 H C -1.204 174.317 175.328 0.321 0.000 1.263 80 H CA -0.492 55.684 56.048 0.214 0.000 1.129 80 H CB 1.643 31.463 29.762 0.097 0.000 1.861 80 H HN 1.471 nan 8.280 nan 0.000 0.546 81 A N 2.556 125.489 122.820 0.187 0.000 2.402 81 A HA 0.336 4.656 4.320 -0.000 0.000 0.291 81 A C -1.256 176.295 177.584 -0.055 0.000 1.051 81 A CA -0.950 50.967 52.037 -0.201 0.000 0.716 81 A CB 0.996 19.410 19.000 -0.977 0.000 1.223 81 A HN 0.644 nan 8.150 nan 0.000 0.425 82 N N 1.752 120.449 118.700 -0.005 0.000 2.426 82 N HA 0.617 5.357 4.740 -0.000 0.000 0.257 82 N C -1.105 174.370 175.510 -0.059 0.000 1.002 82 N CA 0.112 53.162 53.050 0.001 0.000 0.942 82 N CB 0.946 39.462 38.487 0.048 0.000 1.112 82 N HN 0.587 nan 8.380 nan 0.000 0.499 83 I N 1.525 122.057 120.570 -0.063 0.000 2.590 83 I HA 0.078 4.248 4.170 -0.000 0.000 0.283 83 I C -0.879 175.215 176.117 -0.038 0.000 1.154 83 I CA -0.630 60.625 61.300 -0.075 0.000 1.067 83 I CB 1.477 39.398 38.000 -0.132 0.000 1.243 83 I HN 0.263 nan 8.210 nan 0.000 0.451 84 D N 5.365 125.752 120.400 -0.023 0.000 2.828 84 D HA -0.169 4.471 4.640 -0.000 0.000 0.241 84 D C 1.202 177.510 176.300 0.014 0.000 1.142 84 D CA 1.771 55.768 54.000 -0.004 0.000 0.755 84 D CB -0.859 39.941 40.800 -0.001 0.000 1.014 84 D HN 1.121 nan 8.370 nan 0.000 0.420 85 G N -0.575 108.232 108.800 0.012 0.000 2.623 85 G HA2 -0.405 3.554 3.960 -0.000 0.000 0.241 85 G HA3 -0.405 3.554 3.960 -0.000 0.000 0.241 85 G C 0.744 175.666 174.900 0.038 0.000 1.114 85 G CA 0.527 45.640 45.100 0.023 0.000 0.682 85 G HN 0.625 nan 8.290 nan 0.000 0.524 86 I N 1.118 121.717 120.570 0.048 0.000 2.948 86 I HA 0.360 4.530 4.170 -0.000 0.000 0.290 86 I C 0.742 176.879 176.117 0.032 0.000 1.226 86 I CA 1.008 62.349 61.300 0.069 0.000 1.413 86 I CB 1.111 39.145 38.000 0.057 0.000 1.352 86 I HN 0.269 nan 8.210 nan 0.000 0.597 87 S N 5.223 120.953 115.700 0.050 0.000 2.668 87 S HA 0.601 5.071 4.470 -0.000 0.000 0.277 87 S C -0.916 173.725 174.600 0.068 0.000 1.170 87 S CA -0.596 57.633 58.200 0.049 0.000 0.994 87 S CB 0.683 63.915 63.200 0.053 0.000 1.051 87 S HN 0.345 nan 8.310 nan 0.000 0.484 88 I N 5.000 125.609 120.570 0.065 0.000 2.377 88 I HA 0.601 4.771 4.170 -0.000 0.000 0.293 88 I C 0.077 176.315 176.117 0.202 0.000 0.987 88 I CA -0.501 60.870 61.300 0.118 0.000 1.185 88 I CB 1.319 39.383 38.000 0.107 0.000 1.341 88 I HN 0.432 nan 8.210 nan 0.000 0.455 89 R N 6.523 127.130 120.500 0.178 0.000 2.514 89 R HA 0.605 4.945 4.340 -0.000 0.000 0.301 89 R C -1.054 175.268 176.300 0.037 0.000 0.962 89 R CA -0.788 55.380 56.100 0.113 0.000 0.882 89 R CB 1.323 31.656 30.300 0.054 0.000 1.143 89 R HN 0.552 nan 8.270 nan 0.000 0.452 90 L N 2.916 124.011 121.223 -0.213 0.000 2.272 90 L HA 0.477 4.817 4.340 -0.000 0.000 0.289 90 L C -0.346 176.202 176.870 -0.536 0.000 1.032 90 L CA -0.661 53.878 54.840 -0.501 0.000 0.810 90 L CB 1.439 42.850 42.059 -1.080 0.000 1.205 90 L HN 0.515 nan 8.230 nan 0.000 0.422 91 C N 4.038 123.255 119.300 -0.139 0.000 2.529 91 C HA 0.694 5.154 4.460 -0.000 0.000 0.329 91 C C 0.002 175.120 174.990 0.214 0.000 1.194 91 C CA -0.800 58.251 59.018 0.056 0.000 1.779 91 C CB 2.021 29.849 27.740 0.147 0.000 2.322 91 C HN 0.639 nan 8.230 nan 0.000 0.500 92 L N 3.076 124.460 121.223 0.267 0.000 2.409 92 L HA 0.511 4.850 4.340 -0.000 0.000 0.272 92 L C -0.928 176.000 176.870 0.096 0.000 0.980 92 L CA -0.021 54.916 54.840 0.163 0.000 0.826 92 L CB 1.287 43.453 42.059 0.179 0.000 1.268 92 L HN 0.683 nan 8.230 nan 0.000 0.407 93 N N 4.768 123.492 118.700 0.041 0.000 2.558 93 N HA 0.198 4.938 4.740 -0.000 0.000 0.285 93 N C -1.232 174.285 175.510 0.012 0.000 1.112 93 N CA -0.642 52.429 53.050 0.035 0.000 0.857 93 N CB 2.172 40.686 38.487 0.045 0.000 1.376 93 N HN 0.489 nan 8.380 nan 0.000 0.526 94 K N 1.034 121.443 120.400 0.014 0.000 4.040 94 K HA -0.256 4.064 4.320 -0.000 0.000 0.279 94 K C 0.843 177.439 176.600 -0.006 0.000 0.890 94 K CA 0.922 57.212 56.287 0.006 0.000 0.782 94 K CB -1.221 31.283 32.500 0.006 0.000 1.613 94 K HN 1.061 nan 8.250 nan 0.000 0.440 95 G N -0.059 108.735 108.800 -0.010 0.000 2.212 95 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.266 95 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.266 95 G C 0.233 175.080 174.900 -0.090 0.000 0.978 95 G CA 0.567 45.656 45.100 -0.019 0.000 0.632 95 G HN 0.529 nan 8.290 nan 0.000 0.537 96 I N -0.292 120.216 120.570 -0.104 0.000 2.493 96 I HA 0.603 4.773 4.170 -0.000 0.000 0.298 96 I C 0.307 176.299 176.117 -0.210 0.000 0.998 96 I CA -1.241 59.965 61.300 -0.157 0.000 1.137 96 I CB 2.040 39.994 38.000 -0.077 0.000 1.310 96 I HN 0.115 nan 8.210 nan 0.000 0.445 97 C N 4.672 123.777 119.300 -0.325 0.000 2.271 97 C HA 0.675 5.135 4.460 -0.000 0.000 0.323 97 C C 0.272 175.193 174.990 -0.115 0.000 1.245 97 C CA -0.166 58.682 59.018 -0.284 0.000 1.548 97 C CB -0.362 26.985 27.740 -0.655 0.000 2.214 97 C HN 0.873 nan 8.230 nan 0.000 0.477 98 S N 4.170 119.854 115.700 -0.027 0.000 2.565 98 S HA 0.759 5.229 4.470 -0.000 0.000 0.290 98 S C -0.548 174.032 174.600 -0.033 0.000 1.150 98 S CA -0.665 57.505 58.200 -0.048 0.000 1.058 98 S CB 1.611 64.826 63.200 0.025 0.000 1.032 98 S HN 0.684 nan 8.310 nan 0.000 0.510 99 V N 1.997 121.825 119.914 -0.144 0.000 2.628 99 V HA 0.517 4.637 4.120 -0.000 0.000 0.306 99 V C -1.327 174.644 176.094 -0.205 0.000 1.045 99 V CA -0.668 61.590 62.300 -0.071 0.000 0.905 99 V CB 1.228 33.022 31.823 -0.049 0.000 0.997 99 V HN 0.836 nan 8.190 nan 0.000 0.436 100 F N 3.408 123.370 119.950 0.021 0.000 2.366 100 F HA 0.393 4.920 4.527 -0.000 0.000 0.366 100 F C 0.671 176.538 175.800 0.111 0.000 1.096 100 F CA -0.450 57.588 58.000 0.063 0.000 1.060 100 F CB 1.040 40.065 39.000 0.040 0.000 1.282 100 F HN 0.550 nan 8.300 nan 0.000 0.450 101 Y N 4.912 125.267 120.300 0.092 0.000 2.163 101 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 101 Y C 2.037 178.000 175.900 0.105 0.000 1.136 101 Y CA 0.918 59.065 58.100 0.078 0.000 1.147 101 Y CB 0.247 38.725 38.460 0.030 0.000 0.987 101 Y HN 0.431 nan 8.280 nan 0.000 0.509 102 L N 0.714 122.168 121.223 0.386 0.000 4.285 102 L HA -0.301 4.039 4.340 -0.000 0.000 0.491 102 L C -1.903 175.093 176.870 0.210 0.000 1.016 102 L CA 1.981 56.985 54.840 0.273 0.000 0.959 102 L CB -3.025 39.230 42.059 0.326 0.000 1.838 102 L HN 0.538 nan 8.230 nan 0.000 1.078 103 D N -1.568 118.996 120.400 0.273 0.000 2.634 103 D HA 0.503 5.143 4.640 -0.000 0.000 0.236 103 D C 1.229 177.644 176.300 0.192 0.000 1.323 103 D CA 0.257 54.371 54.000 0.190 0.000 0.884 103 D CB 0.515 41.412 40.800 0.161 0.000 1.496 103 D HN 0.087 nan 8.370 nan 0.000 0.525 104 G N 0.421 109.257 108.800 0.060 0.000 2.404 104 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.215 104 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.215 104 G C 0.785 175.715 174.900 0.050 0.000 1.174 104 G CA 1.159 46.282 45.100 0.038 0.000 0.780 104 G HN 0.477 nan 8.290 nan 0.000 0.537 105 D N -2.565 117.858 120.400 0.039 0.000 1.274 105 D HA -0.034 4.606 4.640 -0.000 0.000 0.860 105 D C 1.604 177.921 176.300 0.029 0.000 0.364 105 D CA 0.254 54.278 54.000 0.039 0.000 1.382 105 D CB -0.605 40.212 40.800 0.028 0.000 0.968 105 D HN 0.290 nan 8.370 nan 0.000 0.390 106 K N 0.592 121.002 120.400 0.016 0.000 2.374 106 K HA 0.381 4.701 4.320 -0.000 0.000 0.196 106 K C 0.345 176.951 176.600 0.010 0.000 1.023 106 K CA 0.148 56.442 56.287 0.012 0.000 1.103 106 K CB 1.300 33.803 32.500 0.005 0.000 0.848 106 K HN 0.191 nan 8.250 nan 0.000 0.528 107 I N 1.644 122.217 120.570 0.005 0.000 2.428 107 I HA 0.157 4.327 4.170 -0.000 0.000 0.296 107 I C -0.578 175.545 176.117 0.010 0.000 0.985 107 I CA -0.907 60.383 61.300 -0.017 0.000 1.260 107 I CB 1.353 39.313 38.000 -0.067 0.000 1.389 107 I HN -0.083 nan 8.210 nan 0.000 0.484 108 Q N 3.956 123.763 119.800 0.012 0.000 2.304 108 Q HA 0.567 4.907 4.340 -0.000 0.000 0.270 108 Q C -1.175 174.842 176.000 0.028 0.000 1.035 108 Q CA -0.417 55.426 55.803 0.068 0.000 0.781 108 Q CB 2.490 31.300 28.738 0.120 0.000 1.261 108 Q HN 0.618 nan 8.270 nan 0.000 0.444 109 S N 0.414 116.142 115.700 0.047 0.000 2.677 109 S HA 0.911 5.381 4.470 -0.000 0.000 0.304 109 S C -1.056 173.506 174.600 -0.063 0.000 1.108 109 S CA -0.737 57.459 58.200 -0.007 0.000 0.944 109 S CB 1.980 65.164 63.200 -0.027 0.000 1.127 109 S HN 0.554 nan 8.310 nan 0.000 0.511 110 T N 1.319 115.778 114.554 -0.158 0.000 3.933 110 T HA 0.443 4.793 4.350 -0.000 0.000 0.379 110 T C -1.735 172.820 174.700 -0.241 0.000 1.232 110 T CA -0.472 61.398 62.100 -0.383 0.000 1.122 110 T CB 1.382 69.823 68.868 -0.713 0.000 1.239 110 T HN 0.470 nan 8.240 nan 0.000 0.475 111 Q N 2.723 122.400 119.800 -0.205 0.000 2.418 111 Q HA 0.874 5.214 4.340 -0.000 0.000 0.276 111 Q C -1.671 174.252 176.000 -0.129 0.000 1.081 111 Q CA -0.830 54.896 55.803 -0.127 0.000 0.864 111 Q CB 1.347 30.047 28.738 -0.064 0.000 1.384 111 Q HN 0.613 nan 8.270 nan 0.000 0.467 112 L N 0.943 122.116 121.223 -0.082 0.000 2.365 112 L HA 0.661 5.001 4.340 -0.000 0.000 0.273 112 L C -0.738 176.107 176.870 -0.040 0.000 1.000 112 L CA -0.294 54.505 54.840 -0.068 0.000 0.819 112 L CB 1.774 43.799 42.059 -0.057 0.000 1.284 112 L HN 0.756 nan 8.230 nan 0.000 0.418 113 S N -0.028 115.652 115.700 -0.034 0.000 2.607 113 S HA 0.707 5.177 4.470 -0.000 0.000 0.303 113 S C 0.413 175.026 174.600 0.022 0.000 1.086 113 S CA -0.384 57.821 58.200 0.007 0.000 0.995 113 S CB 2.101 65.330 63.200 0.047 0.000 1.084 113 S HN 0.528 nan 8.310 nan 0.000 0.507 114 S N 0.747 116.477 115.700 0.049 0.000 2.738 114 S HA 0.287 4.757 4.470 -0.000 0.000 0.216 114 S C 0.673 175.333 174.600 0.099 0.000 0.968 114 S CA 0.032 58.266 58.200 0.056 0.000 0.879 114 S CB -0.154 63.066 63.200 0.034 0.000 0.837 114 S HN 0.705 nan 8.310 nan 0.000 0.622 115 K N 0.725 121.173 120.400 0.080 0.000 2.533 115 K HA 0.268 4.588 4.320 -0.000 0.000 0.202 115 K C 0.748 177.379 176.600 0.052 0.000 1.096 115 K CA -0.023 56.308 56.287 0.073 0.000 1.056 115 K CB 0.787 33.314 32.500 0.044 0.000 0.890 115 K HN 0.461 nan 8.250 nan 0.000 0.552 116 E N -0.027 120.212 120.200 0.065 0.000 2.371 116 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 116 E C 1.185 177.832 176.600 0.078 0.000 1.012 116 E CA 0.668 57.098 56.400 0.050 0.000 0.860 116 E CB -0.085 29.641 29.700 0.043 0.000 0.811 116 E HN 0.317 nan 8.360 nan 0.000 0.502 117 Y N 2.649 122.933 120.300 -0.026 0.000 2.263 117 Y HA -0.045 4.504 4.550 -0.000 0.000 0.292 117 Y C 1.883 177.745 175.900 -0.063 0.000 1.130 117 Y CA 0.993 59.069 58.100 -0.040 0.000 1.179 117 Y CB -0.318 38.125 38.460 -0.027 0.000 0.998 117 Y HN -0.045 nan 8.280 nan 0.000 0.532 118 N N 0.376 118.980 118.700 -0.160 0.000 2.149 118 N HA -0.224 4.516 4.740 -0.000 0.000 0.188 118 N C 1.126 176.521 175.510 -0.191 0.000 1.019 118 N CA 1.497 54.404 53.050 -0.237 0.000 0.857 118 N CB -0.150 38.282 38.487 -0.092 0.000 0.997 118 N HN 0.418 nan 8.380 nan 0.000 0.426 119 N N 0.925 119.563 118.700 -0.105 0.000 2.244 119 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 119 N C 1.593 177.041 175.510 -0.104 0.000 1.016 119 N CA 0.345 53.347 53.050 -0.080 0.000 0.866 119 N CB -0.351 38.115 38.487 -0.036 0.000 0.980 119 N HN 0.196 nan 8.380 nan 0.000 0.430 120 L N 0.780 121.929 121.223 -0.123 0.000 2.017 120 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 120 L C 1.707 178.451 176.870 -0.210 0.000 1.073 120 L CA 1.445 56.207 54.840 -0.129 0.000 0.745 120 L CB -0.690 41.330 42.059 -0.065 0.000 0.894 120 L HN 0.172 nan 8.230 nan 0.000 0.432 121 L N -0.747 120.268 121.223 -0.346 0.000 2.127 121 L HA -0.230 4.110 4.340 -0.000 0.000 0.211 121 L C 2.459 179.200 176.870 -0.214 0.000 1.089 121 L CA 1.467 56.082 54.840 -0.375 0.000 0.757 121 L CB -0.787 40.933 42.059 -0.565 0.000 0.899 121 L HN 0.417 nan 8.230 nan 0.000 0.434 122 S N -0.821 114.784 115.700 -0.158 0.000 2.377 122 S HA -0.115 4.355 4.470 -0.000 0.000 0.223 122 S C 2.060 176.626 174.600 -0.055 0.000 1.030 122 S CA 1.001 59.148 58.200 -0.088 0.000 0.970 122 S CB -0.442 62.716 63.200 -0.070 0.000 0.830 122 S HN 0.526 nan 8.310 nan 0.000 0.473 123 S N 1.717 117.383 115.700 -0.057 0.000 2.481 123 S HA 0.144 4.614 4.470 -0.000 0.000 0.231 123 S C 0.713 175.313 174.600 -0.001 0.000 0.996 123 S CA -0.077 58.111 58.200 -0.020 0.000 0.942 123 S CB -0.692 62.502 63.200 -0.010 0.000 0.768 123 S HN 0.195 nan 8.310 nan 0.000 0.520 124 L N 3.204 124.398 121.223 -0.047 0.000 2.554 124 L HA 0.232 4.572 4.340 -0.000 0.000 0.293 124 L C -2.116 174.811 176.870 0.095 0.000 1.252 124 L CA -1.419 53.413 54.840 -0.014 0.000 0.862 124 L CB -0.701 41.278 42.059 -0.132 0.000 1.113 124 L HN 0.133 nan 8.230 nan 0.000 0.510 125 P HA 0.223 nan 4.420 nan 0.000 0.276 125 P C -2.515 174.889 177.300 0.172 0.000 1.244 125 P CA -1.835 61.365 63.100 0.168 0.000 0.801 125 P CB -0.172 31.643 31.700 0.192 0.000 1.006 126 P HA 0.072 nan 4.420 nan 0.000 0.238 126 P C -0.531 176.762 177.300 -0.012 0.000 1.649 126 P CA 0.816 63.938 63.100 0.037 0.000 0.960 126 P CB -0.451 31.252 31.700 0.005 0.000 1.911 127 K N 0.217 120.598 120.400 -0.032 0.000 2.350 127 K HA 0.386 4.706 4.320 -0.000 0.000 0.241 127 K C -0.069 176.291 176.600 -0.399 0.000 0.994 127 K CA -0.929 55.195 56.287 -0.272 0.000 0.839 127 K CB 1.767 33.994 32.500 -0.456 0.000 1.244 127 K HN 0.032 nan 8.250 nan 0.000 0.443 128 Q N 1.710 121.280 119.800 -0.383 0.000 2.389 128 Q HA 0.237 4.576 4.340 -0.000 0.000 0.244 128 Q C -1.031 174.794 176.000 -0.291 0.000 1.056 128 Q CA -0.136 55.532 55.803 -0.226 0.000 0.908 128 Q CB 0.156 28.826 28.738 -0.114 0.000 1.273 128 Q HN 0.291 nan 8.270 nan 0.000 0.471 129 F N 0.637 120.618 119.950 0.052 0.000 2.411 129 F HA 0.220 4.747 4.527 -0.000 0.000 0.324 129 F C 1.228 177.064 175.800 0.061 0.000 1.086 129 F CA -0.927 57.124 58.000 0.085 0.000 1.028 129 F CB 0.768 39.824 39.000 0.093 0.000 1.284 129 F HN 0.372 nan 8.300 nan 0.000 0.501 130 N N 2.317 121.213 118.700 0.327 0.000 3.324 130 N HA 0.145 4.885 4.740 -0.000 0.000 0.302 130 N C -0.779 174.778 175.510 0.079 0.000 1.360 130 N CA -0.120 53.043 53.050 0.188 0.000 1.190 130 N CB -0.036 38.568 38.487 0.195 0.000 1.462 130 N HN 0.228 nan 8.380 nan 0.000 0.532 131 L N -0.499 120.720 121.223 -0.007 0.000 2.464 131 L HA 0.300 4.640 4.340 -0.000 0.000 0.224 131 L C 1.999 178.903 176.870 0.056 0.000 1.219 131 L CA 0.235 55.021 54.840 -0.090 0.000 0.831 131 L CB -0.799 41.225 42.059 -0.057 0.000 1.284 131 L HN 0.185 nan 8.230 nan 0.000 0.522 132 G N -0.005 108.862 108.800 0.111 0.000 2.618 132 G HA2 0.039 3.998 3.960 -0.000 0.000 0.222 132 G HA3 0.039 3.998 3.960 -0.000 0.000 0.222 132 G C 0.392 175.289 174.900 -0.005 0.000 1.520 132 G CA 0.005 45.135 45.100 0.049 0.000 0.930 132 G HN 0.654 nan 8.290 nan 0.000 0.547 133 K N -0.033 120.300 120.400 -0.111 0.000 2.156 133 K HA 0.445 4.765 4.320 -0.000 0.000 0.242 133 K C -0.567 175.926 176.600 -0.179 0.000 1.033 133 K CA -0.709 55.468 56.287 -0.184 0.000 0.878 133 K CB 0.786 33.114 32.500 -0.286 0.000 1.057 133 K HN 0.004 nan 8.250 nan 0.000 0.505 134 V N 2.539 122.374 119.914 -0.131 0.000 2.470 134 V HA 0.017 4.137 4.120 -0.000 0.000 0.276 134 V C 0.356 176.375 176.094 -0.125 0.000 1.040 134 V CA -0.132 62.138 62.300 -0.051 0.000 1.008 134 V CB -0.104 31.699 31.823 -0.033 0.000 0.990 134 V HN 0.597 nan 8.190 nan 0.000 0.477 135 H N 2.716 121.784 119.070 -0.003 0.000 2.499 135 H HA 0.453 5.009 4.556 -0.000 0.000 0.352 135 H C -0.187 175.128 175.328 -0.022 0.000 1.237 135 H CA -0.287 55.744 56.048 -0.029 0.000 1.343 135 H CB 1.767 31.486 29.762 -0.072 0.000 1.578 135 H HN 0.542 nan 8.280 nan 0.000 0.577 136 T N 2.706 117.325 114.554 0.108 0.000 2.812 136 T HA 0.454 4.804 4.350 -0.000 0.000 0.282 136 T C 0.332 175.050 174.700 0.030 0.000 0.990 136 T CA -0.617 61.515 62.100 0.053 0.000 0.960 136 T CB 0.841 69.731 68.868 0.037 0.000 0.948 136 T HN 0.298 nan 8.240 nan 0.000 0.438 137 I N 3.131 123.709 120.570 0.014 0.000 2.433 137 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 137 I C 0.209 176.321 176.117 -0.009 0.000 1.001 137 I CA -0.963 60.330 61.300 -0.011 0.000 1.119 137 I CB 2.116 40.105 38.000 -0.019 0.000 1.289 137 I HN 0.619 nan 8.210 nan 0.000 0.438 138 T N 3.117 117.660 114.554 -0.018 0.000 2.733 138 T HA 0.650 5.000 4.350 -0.000 0.000 0.294 138 T C 0.169 174.856 174.700 -0.022 0.000 0.956 138 T CA -0.733 61.355 62.100 -0.020 0.000 0.987 138 T CB 1.368 70.223 68.868 -0.022 0.000 0.920 138 T HN 0.644 nan 8.240 nan 0.000 0.470 139 A N 4.693 127.500 122.820 -0.021 0.000 2.366 139 A HA 0.565 4.885 4.320 -0.000 0.000 0.249 139 A C -2.270 175.300 177.584 -0.024 0.000 1.084 139 A CA -1.639 50.386 52.037 -0.020 0.000 0.794 139 A CB -0.445 18.544 19.000 -0.018 0.000 1.034 139 A HN 0.620 nan 8.150 nan 0.000 0.491 140 P HA 0.389 nan 4.420 nan 0.000 0.268 140 P C -0.907 176.379 177.300 -0.023 0.000 1.541 140 P CA 0.287 63.375 63.100 -0.019 0.000 1.093 140 P CB 0.400 32.092 31.700 -0.013 0.000 1.551 141 V N 2.086 121.982 119.914 -0.031 0.000 2.848 141 V HA 0.166 4.286 4.120 -0.000 0.000 0.252 141 V C -0.643 175.421 176.094 -0.052 0.000 1.760 141 V CA -0.548 61.730 62.300 -0.037 0.000 0.901 141 V CB 1.695 33.495 31.823 -0.037 0.000 1.324 141 V HN 0.348 nan 8.190 nan 0.000 0.464 142 S N 4.091 119.761 115.700 -0.050 0.000 2.579 142 S HA 0.623 5.093 4.470 -0.000 0.000 0.275 142 S C 0.663 175.202 174.600 -0.102 0.000 1.345 142 S CA 0.551 58.714 58.200 -0.063 0.000 1.031 142 S CB 0.871 64.045 63.200 -0.044 0.000 0.892 142 S HN 1.931 nan 8.310 nan 0.000 0.529 143 G N 2.113 110.823 108.800 -0.150 0.000 2.572 143 G HA2 0.357 4.317 3.960 -0.000 0.000 0.261 143 G HA3 0.357 4.317 3.960 -0.000 0.000 0.261 143 G C -0.478 174.245 174.900 -0.295 0.000 1.197 143 G CA -0.448 44.490 45.100 -0.271 0.000 0.870 143 G HN 0.732 nan 8.290 nan 0.000 0.548 144 N N -0.306 118.148 118.700 -0.411 0.000 2.572 144 N HA 0.221 4.961 4.740 -0.000 0.000 0.287 144 N C -0.434 174.872 175.510 -0.340 0.000 1.136 144 N CA -0.844 52.038 53.050 -0.279 0.000 0.900 144 N CB 0.940 39.346 38.487 -0.134 0.000 1.484 144 N HN 0.223 nan 8.380 nan 0.000 0.526 145 F N 1.826 121.749 119.950 -0.046 0.000 2.811 145 F HA 0.218 4.745 4.527 -0.000 0.000 0.301 145 F C 1.686 177.457 175.800 -0.048 0.000 1.151 145 F CA 0.105 58.083 58.000 -0.037 0.000 1.412 145 F CB 0.433 39.426 39.000 -0.012 0.000 1.113 145 F HN 0.338 nan 8.300 nan 0.000 0.579 146 K N 0.408 120.841 120.400 0.056 0.000 2.017 146 K HA 0.015 4.335 4.320 -0.000 0.000 0.207 146 K C 0.908 177.432 176.600 -0.127 0.000 1.035 146 K CA 0.962 57.233 56.287 -0.028 0.000 0.947 146 K CB -0.978 31.504 32.500 -0.029 0.000 0.749 146 K HN 0.116 nan 8.250 nan 0.000 0.443 147 T N 0.878 115.366 114.554 -0.110 0.000 2.903 147 T HA -0.106 4.243 4.350 -0.000 0.000 0.299 147 T C 0.857 175.485 174.700 -0.120 0.000 1.041 147 T CA 0.287 62.319 62.100 -0.113 0.000 1.138 147 T CB 0.086 68.934 68.868 -0.034 0.000 1.040 147 T HN 0.266 nan 8.240 nan 0.000 0.524 148 H N 2.095 121.170 119.070 0.008 0.000 2.491 148 H HA 0.040 4.596 4.556 -0.000 0.000 0.290 148 H C 1.142 176.474 175.328 0.006 0.000 1.050 148 H CA 1.145 57.201 56.048 0.012 0.000 1.309 148 H CB 0.148 29.917 29.762 0.013 0.000 1.392 148 H HN 0.738 nan 8.280 nan 0.000 0.554 149 K N 0.563 121.027 120.400 0.106 0.000 2.439 149 K HA 0.472 4.792 4.320 -0.000 0.000 0.260 149 K C -3.307 173.304 176.600 0.019 0.000 1.032 149 K CA -2.098 54.227 56.287 0.062 0.000 0.882 149 K CB 1.904 34.443 32.500 0.066 0.000 1.420 149 K HN -0.285 nan 8.250 nan 0.000 0.455 150 P HA 0.116 nan 4.420 nan 0.000 0.276 150 P C -0.821 176.475 177.300 -0.007 0.000 1.235 150 P CA -0.264 62.832 63.100 -0.005 0.000 0.772 150 P CB 0.957 32.660 31.700 0.005 0.000 0.871 151 A N 6.194 129.000 122.820 -0.024 0.000 2.591 151 A HA 0.018 4.338 4.320 -0.000 0.000 0.244 151 A C -1.151 176.429 177.584 -0.007 0.000 1.031 151 A CA -0.282 51.743 52.037 -0.019 0.000 0.767 151 A CB -0.943 18.037 19.000 -0.034 0.000 0.942 151 A HN 0.446 nan 8.150 nan 0.000 0.514 152 P HA -0.127 nan 4.420 nan 0.000 0.223 152 P C 0.483 177.786 177.300 0.005 0.000 1.144 152 P CA 1.473 64.577 63.100 0.007 0.000 0.783 152 P CB 0.197 31.902 31.700 0.009 0.000 0.771 153 E N -1.872 118.327 120.200 -0.001 0.000 2.479 153 E HA 0.017 4.367 4.350 -0.000 0.000 0.193 153 E C 1.625 178.222 176.600 -0.005 0.000 1.049 153 E CA 0.159 56.558 56.400 -0.002 0.000 0.870 153 E CB -0.829 28.868 29.700 -0.006 0.000 0.944 153 E HN 0.075 nan 8.360 nan 0.000 0.492 154 V N 0.975 120.885 119.914 -0.007 0.000 2.426 154 V HA -0.113 4.007 4.120 -0.000 0.000 0.242 154 V C 1.908 178.004 176.094 0.003 0.000 1.036 154 V CA 0.818 63.114 62.300 -0.007 0.000 1.044 154 V CB -0.227 31.588 31.823 -0.014 0.000 0.688 154 V HN 0.282 nan 8.190 nan 0.000 0.462 155 I N 0.438 121.011 120.570 0.006 0.000 2.315 155 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 155 I C 2.463 178.590 176.117 0.017 0.000 1.125 155 I CA 1.939 63.247 61.300 0.013 0.000 1.392 155 I CB -0.931 37.079 38.000 0.017 0.000 1.065 155 I HN 0.532 nan 8.210 nan 0.000 0.424 156 E N 1.332 121.541 120.200 0.015 0.000 2.028 156 E HA -0.185 4.165 4.350 -0.000 0.000 0.190 156 E C 2.097 178.706 176.600 0.015 0.000 0.984 156 E CA 2.088 58.499 56.400 0.018 0.000 0.800 156 E CB 0.084 29.793 29.700 0.016 0.000 0.758 156 E HN 0.558 nan 8.360 nan 0.000 0.448 157 T N -1.399 113.160 114.554 0.008 0.000 3.051 157 T HA 0.080 4.430 4.350 -0.000 0.000 0.269 157 T C 1.769 176.474 174.700 0.007 0.000 1.127 157 T CA 0.856 62.959 62.100 0.005 0.000 1.107 157 T CB 0.018 68.885 68.868 -0.002 0.000 0.898 157 T HN 0.206 nan 8.240 nan 0.000 0.517 158 A N 1.494 124.320 122.820 0.009 0.000 1.898 158 A HA 0.298 4.618 4.320 -0.000 0.000 0.214 158 A C 2.329 179.919 177.584 0.010 0.000 1.183 158 A CA 0.590 52.632 52.037 0.009 0.000 0.622 158 A CB -0.561 18.444 19.000 0.008 0.000 0.824 158 A HN 0.524 nan 8.150 nan 0.000 0.444 159 I N 0.004 120.585 120.570 0.017 0.000 2.286 159 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 159 I C 1.360 177.492 176.117 0.024 0.000 1.115 159 I CA 1.614 62.930 61.300 0.027 0.000 1.392 159 I CB -0.406 37.620 38.000 0.044 0.000 1.065 159 I HN 0.410 nan 8.210 nan 0.000 0.418 160 N N -0.473 118.239 118.700 0.020 0.000 2.236 160 N HA 0.043 4.783 4.740 -0.000 0.000 0.196 160 N C 0.364 175.887 175.510 0.022 0.000 1.114 160 N CA -0.186 52.875 53.050 0.018 0.000 0.859 160 N CB 0.297 38.794 38.487 0.015 0.000 0.982 160 N HN 0.406 nan 8.380 nan 0.000 0.493 161 C N 0.054 119.366 119.300 0.020 0.000 2.362 161 C HA 0.722 5.182 4.460 -0.000 0.000 0.363 161 C C 1.432 176.450 174.990 0.047 0.000 1.220 161 C CA -1.854 57.179 59.018 0.025 0.000 2.379 161 C CB -0.058 27.688 27.740 0.010 0.000 2.351 161 C HN 0.467 nan 8.230 nan 0.000 0.582 162 C N 2.221 121.568 119.300 0.078 0.000 2.403 162 C HA 0.909 5.369 4.460 -0.000 0.000 0.361 162 C C 0.625 175.679 174.990 0.107 0.000 1.274 162 C CA 0.154 59.262 59.018 0.149 0.000 2.433 162 C CB 0.098 28.041 27.740 0.338 0.000 2.323 162 C HN 1.154 nan 8.230 nan 0.000 0.614 163 T N -0.853 113.774 114.554 0.121 0.000 2.907 163 T HA 0.583 4.933 4.350 -0.000 0.000 0.292 163 T C -0.514 174.265 174.700 0.132 0.000 1.043 163 T CA -0.254 61.899 62.100 0.088 0.000 1.003 163 T CB 1.416 70.293 68.868 0.014 0.000 1.084 163 T HN 1.132 nan 8.240 nan 0.000 0.483 164 S N 1.222 117.007 115.700 0.142 0.000 2.462 164 S HA 0.550 5.020 4.470 -0.000 0.000 0.294 164 S C 0.048 174.730 174.600 0.137 0.000 1.144 164 S CA -0.933 57.359 58.200 0.154 0.000 1.088 164 S CB -0.422 62.887 63.200 0.181 0.000 1.009 164 S HN 0.602 nan 8.310 nan 0.000 0.484 165 I N 4.387 125.026 120.570 0.115 0.000 2.754 165 I HA 0.135 4.305 4.170 -0.000 0.000 0.285 165 I C 0.054 176.238 176.117 0.112 0.000 1.166 165 I CA -0.099 61.259 61.300 0.097 0.000 1.417 165 I CB 0.405 38.453 38.000 0.081 0.000 1.382 165 I HN 0.491 nan 8.210 nan 0.000 0.588 166 I N 7.161 127.803 120.570 0.120 0.000 2.330 166 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 166 I C -2.187 173.954 176.117 0.041 0.000 1.025 166 I CA -2.425 58.939 61.300 0.105 0.000 1.197 166 I CB 0.495 38.610 38.000 0.192 0.000 1.358 166 I HN 0.195 nan 8.210 nan 0.000 0.467 167 P HA 0.073 nan 4.420 nan 0.000 0.259 167 P C -0.079 177.160 177.300 -0.101 0.000 1.211 167 P CA 0.334 63.423 63.100 -0.017 0.000 0.810 167 P CB 0.017 31.709 31.700 -0.013 0.000 0.815 168 N N 2.619 121.210 118.700 -0.181 0.000 2.453 168 N HA 0.053 4.792 4.740 -0.000 0.000 0.253 168 N C 0.114 175.371 175.510 -0.422 0.000 1.252 168 N CA 0.054 52.812 53.050 -0.487 0.000 0.917 168 N CB 0.599 38.437 38.487 -1.082 0.000 1.117 168 N HN 0.434 nan 8.380 nan 0.000 0.442 169 D N -1.491 118.634 120.400 -0.457 0.000 2.315 169 D HA -0.056 4.584 4.640 -0.000 0.000 0.272 169 D C -1.019 175.162 176.300 -0.200 0.000 1.238 169 D CA -0.171 53.695 54.000 -0.222 0.000 1.160 169 D CB -0.034 40.696 40.800 -0.116 0.000 1.780 169 D HN 0.507 nan 8.370 nan 0.000 0.484 170 D N 1.069 121.322 120.400 -0.244 0.000 2.619 170 D HA 0.070 4.710 4.640 -0.000 0.000 0.224 170 D C -0.854 175.277 176.300 -0.282 0.000 1.133 170 D CA -0.387 53.512 54.000 -0.168 0.000 1.017 170 D CB -0.752 39.972 40.800 -0.125 0.000 1.077 170 D HN 0.168 nan 8.370 nan 0.000 0.503 171 Y N 0.820 121.060 120.300 -0.101 0.000 2.526 171 Y HA 0.125 4.675 4.550 -0.000 0.000 0.330 171 Y C 0.656 176.563 175.900 0.012 0.000 1.156 171 Y CA -0.355 57.686 58.100 -0.098 0.000 1.419 171 Y CB 0.238 38.690 38.460 -0.013 0.000 1.250 171 Y HN 0.162 nan 8.280 nan 0.000 0.540 172 F N 4.910 124.980 119.950 0.200 0.000 2.495 172 F HA 0.226 4.753 4.527 -0.000 0.000 0.365 172 F C -1.454 174.420 175.800 0.122 0.000 1.090 172 F CA -3.114 54.962 58.000 0.128 0.000 1.235 172 F CB -0.366 38.696 39.000 0.102 0.000 1.119 172 F HN 0.374 nan 8.300 nan 0.000 0.562 173 P HA 0.013 nan 4.420 nan 0.000 0.272 173 P C -0.687 176.703 177.300 0.150 0.000 1.248 173 P CA -0.307 62.893 63.100 0.168 0.000 0.799 173 P CB 0.407 32.174 31.700 0.111 0.000 0.997 174 V N 1.689 121.663 119.914 0.100 0.000 2.405 174 V HA 0.072 4.192 4.120 -0.000 0.000 0.264 174 V C 0.820 176.941 176.094 0.044 0.000 1.048 174 V CA 0.078 62.426 62.300 0.079 0.000 0.966 174 V CB -0.407 31.448 31.823 0.054 0.000 1.015 174 V HN 0.408 nan 8.190 nan 0.000 0.477 175 K N 3.226 123.647 120.400 0.034 0.000 2.168 175 K HA 0.167 4.487 4.320 -0.000 0.000 0.258 175 K C 0.697 177.293 176.600 -0.006 0.000 1.010 175 K CA -0.496 55.794 56.287 0.006 0.000 0.929 175 K CB 0.646 33.142 32.500 -0.007 0.000 0.998 175 K HN 0.611 nan 8.250 nan 0.000 0.479 176 D N 0.440 120.832 120.400 -0.013 0.000 2.350 176 D HA -0.128 4.512 4.640 -0.000 0.000 0.216 176 D C 1.421 177.699 176.300 -0.036 0.000 0.968 176 D CA 1.139 55.125 54.000 -0.023 0.000 0.894 176 D CB -0.033 40.755 40.800 -0.020 0.000 0.909 176 D HN 0.567 nan 8.370 nan 0.000 0.520 177 T N -0.141 114.397 114.554 -0.027 0.000 3.081 177 T HA -0.050 4.300 4.350 -0.000 0.000 0.250 177 T C 0.251 174.915 174.700 -0.061 0.000 1.100 177 T CA -0.412 61.674 62.100 -0.024 0.000 1.038 177 T CB -0.052 68.823 68.868 0.011 0.000 0.962 177 T HN -0.198 nan 8.240 nan 0.000 0.516 178 D N 1.530 121.863 120.400 -0.112 0.000 2.472 178 D HA 0.100 4.740 4.640 -0.000 0.000 0.248 178 D C 0.362 176.281 176.300 -0.636 0.000 1.174 178 D CA 0.553 54.323 54.000 -0.384 0.000 0.883 178 D CB -0.050 40.637 40.800 -0.188 0.000 1.149 178 D HN 0.394 nan 8.370 nan 0.000 0.488 179 F N 0.465 119.357 119.950 -1.763 0.000 2.746 179 F HA -0.320 4.207 4.527 -0.000 0.000 0.315 179 F C 1.445 176.783 175.800 -0.769 0.000 0.666 179 F CA 0.355 57.328 58.000 -1.713 0.000 1.381 179 F CB -1.998 36.326 39.000 -1.126 0.000 1.739 179 F HN 0.427 nan 8.300 nan 0.000 0.322 180 N N 0.332 118.859 118.700 -0.287 0.000 2.084 180 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 180 N C 1.732 177.192 175.510 -0.083 0.000 1.030 180 N CA 1.460 54.417 53.050 -0.155 0.000 0.849 180 N CB -0.207 38.245 38.487 -0.058 0.000 1.012 180 N HN 0.461 nan 8.380 nan 0.000 0.423 181 S N 0.645 116.408 115.700 0.105 0.000 2.528 181 S HA -0.091 4.379 4.470 -0.000 0.000 0.244 181 S C 1.929 176.664 174.600 0.224 0.000 0.982 181 S CA 0.356 58.691 58.200 0.225 0.000 0.953 181 S CB -0.570 62.847 63.200 0.362 0.000 0.754 181 S HN 0.187 nan 8.310 nan 0.000 0.529 182 V N 1.748 121.690 119.914 0.047 0.000 2.231 182 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 182 V C 1.987 178.183 176.094 0.170 0.000 1.054 182 V CA 2.179 64.523 62.300 0.074 0.000 1.015 182 V CB -0.858 30.876 31.823 -0.148 0.000 0.638 182 V HN 0.753 nan 8.190 nan 0.000 0.444 183 W N -0.606 120.774 121.300 0.133 0.000 2.301 183 W HA -0.327 4.332 4.660 -0.000 0.000 0.325 183 W C 2.540 179.130 176.519 0.118 0.000 1.250 183 W CA 1.514 58.914 57.345 0.093 0.000 1.261 183 W CB -0.967 28.529 29.460 0.061 0.000 1.157 183 W HN 0.528 nan 8.180 nan 0.000 0.473 184 H N 0.896 120.143 119.070 0.295 0.000 2.321 184 H HA -0.215 4.341 4.556 -0.000 0.000 0.295 184 H C 1.698 177.145 175.328 0.199 0.000 1.102 184 H CA 2.563 58.730 56.048 0.199 0.000 1.266 184 H CB -0.631 29.210 29.762 0.132 0.000 1.363 184 H HN -0.030 nan 8.280 nan 0.000 0.492 185 D N 0.413 120.853 120.400 0.067 0.000 2.103 185 D HA -0.180 4.460 4.640 -0.000 0.000 0.190 185 D C 2.456 178.704 176.300 -0.087 0.000 0.997 185 D CA 1.993 55.998 54.000 0.008 0.000 0.833 185 D CB -0.524 40.401 40.800 0.209 0.000 0.961 185 D HN 0.584 nan 8.370 nan 0.000 0.447 186 I N -0.217 120.306 120.570 -0.078 0.000 2.118 186 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 186 I C 2.489 178.429 176.117 -0.295 0.000 1.070 186 I CA 1.319 62.367 61.300 -0.420 0.000 1.327 186 I CB -0.777 37.051 38.000 -0.286 0.000 1.034 186 I HN -0.059 nan 8.210 nan 0.000 0.405 187 Y N 2.012 122.193 120.300 -0.198 0.000 2.069 187 Y HA -0.377 4.173 4.550 -0.000 0.000 0.278 187 Y C 3.013 178.797 175.900 -0.193 0.000 1.175 187 Y CA 2.560 60.564 58.100 -0.161 0.000 1.134 187 Y CB -0.316 38.110 38.460 -0.056 0.000 0.965 187 Y HN 0.046 nan 8.280 nan 0.000 0.498 188 R N 0.202 120.650 120.500 -0.087 0.000 2.070 188 R HA -0.185 4.155 4.340 -0.000 0.000 0.232 188 R C 1.881 178.092 176.300 -0.147 0.000 1.138 188 R CA 2.163 58.190 56.100 -0.122 0.000 0.936 188 R CB -0.649 29.534 30.300 -0.196 0.000 0.839 188 R HN 0.313 nan 8.270 nan 0.000 0.429 189 D N 0.734 121.038 120.400 -0.160 0.000 2.104 189 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 189 D C 2.013 178.223 176.300 -0.150 0.000 0.994 189 D CA 1.277 55.219 54.000 -0.097 0.000 0.830 189 D CB -0.116 40.652 40.800 -0.053 0.000 0.959 189 D HN 0.274 nan 8.370 nan 0.000 0.452 190 I N 0.734 121.125 120.570 -0.298 0.000 2.252 190 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 190 I C 2.484 178.467 176.117 -0.223 0.000 1.102 190 I CA 0.754 61.891 61.300 -0.273 0.000 1.385 190 I CB -0.800 36.984 38.000 -0.360 0.000 1.064 190 I HN 0.028 nan 8.210 nan 0.000 0.414 191 R N 0.946 121.278 120.500 -0.281 0.000 2.091 191 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 191 R C 1.709 177.929 176.300 -0.134 0.000 1.136 191 R CA 1.707 57.659 56.100 -0.246 0.000 0.959 191 R CB -0.032 30.084 30.300 -0.307 0.000 0.856 191 R HN 0.323 nan 8.270 nan 0.000 0.437 192 A N 0.773 123.535 122.820 -0.096 0.000 2.415 192 A HA 0.091 4.411 4.320 -0.000 0.000 0.248 192 A C 0.437 178.007 177.584 -0.024 0.000 1.299 192 A CA 0.028 52.038 52.037 -0.044 0.000 0.899 192 A CB -0.105 18.885 19.000 -0.016 0.000 0.997 192 A HN 0.400 nan 8.150 nan 0.000 0.506 193 S N 0.031 115.707 115.700 -0.040 0.000 2.568 193 S HA 0.240 4.710 4.470 -0.000 0.000 0.282 193 S C -0.537 174.060 174.600 -0.005 0.000 1.338 193 S CA -0.240 57.954 58.200 -0.010 0.000 1.045 193 S CB 1.010 64.192 63.200 -0.029 0.000 0.873 193 S HN 0.281 nan 8.310 nan 0.000 0.516 194 D N 0.832 121.240 120.400 0.014 0.000 2.408 194 D HA 0.293 4.933 4.640 -0.000 0.000 0.243 194 D C 1.103 177.411 176.300 0.014 0.000 1.075 194 D CA -0.282 53.724 54.000 0.011 0.000 0.832 194 D CB 1.983 42.794 40.800 0.018 0.000 1.162 194 D HN 0.659 nan 8.370 nan 0.000 0.515 195 S N 2.941 118.645 115.700 0.006 0.000 2.493 195 S HA -0.220 4.250 4.470 -0.000 0.000 0.243 195 S C 0.963 175.572 174.600 0.016 0.000 0.991 195 S CA 1.058 59.262 58.200 0.006 0.000 0.957 195 S CB -0.134 63.070 63.200 0.006 0.000 0.756 195 S HN 0.551 nan 8.310 nan 0.000 0.521 196 N N 0.756 119.470 118.700 0.024 0.000 2.181 196 N HA 0.106 4.845 4.740 -0.000 0.000 0.207 196 N C 1.247 176.779 175.510 0.037 0.000 1.182 196 N CA 0.639 53.709 53.050 0.033 0.000 0.893 196 N CB -0.252 38.255 38.487 0.034 0.000 1.032 196 N HN 0.532 nan 8.380 nan 0.000 0.513 197 S N -0.746 114.975 115.700 0.035 0.000 2.456 197 S HA 0.066 4.536 4.470 -0.000 0.000 0.224 197 S C 0.806 175.438 174.600 0.054 0.000 1.035 197 S CA 0.476 58.700 58.200 0.040 0.000 0.940 197 S CB -0.467 62.756 63.200 0.038 0.000 0.799 197 S HN 0.326 nan 8.310 nan 0.000 0.508 198 T N 1.181 115.769 114.554 0.057 0.000 2.812 198 T HA 0.635 4.984 4.350 -0.000 0.000 0.282 198 T C -1.464 173.247 174.700 0.018 0.000 0.990 198 T CA -0.703 61.442 62.100 0.074 0.000 0.960 198 T CB 1.237 70.190 68.868 0.142 0.000 0.948 198 T HN 0.307 nan 8.240 nan 0.000 0.438 199 K N 4.130 124.517 120.400 -0.021 0.000 2.498 199 K HA 0.601 4.921 4.320 -0.000 0.000 0.254 199 K C -1.327 175.108 176.600 -0.274 0.000 0.933 199 K CA -0.836 55.346 56.287 -0.175 0.000 0.806 199 K CB 2.514 34.901 32.500 -0.190 0.000 1.301 199 K HN 0.569 nan 8.250 nan 0.000 0.432 200 I N 2.342 122.679 120.570 -0.388 0.000 2.498 200 I HA 0.392 4.562 4.170 -0.000 0.000 0.290 200 I C -1.210 174.699 176.117 -0.347 0.000 1.032 200 I CA -0.743 60.404 61.300 -0.255 0.000 1.073 200 I CB 1.208 39.171 38.000 -0.063 0.000 1.251 200 I HN 0.485 nan 8.210 nan 0.000 0.426 201 Y N 5.128 125.509 120.300 0.135 0.000 2.485 201 Y HA 0.590 5.140 4.550 -0.000 0.000 0.345 201 Y C -0.785 175.291 175.900 0.293 0.000 0.998 201 Y CA -0.849 57.360 58.100 0.182 0.000 1.059 201 Y CB 2.308 40.831 38.460 0.105 0.000 1.234 201 Y HN 0.405 nan 8.280 nan 0.000 0.461 202 F N 3.324 123.493 119.950 0.367 0.000 2.518 202 F HA 0.431 4.958 4.527 -0.000 0.000 0.323 202 F C -0.130 175.816 175.800 0.243 0.000 1.129 202 F CA -1.205 56.987 58.000 0.320 0.000 0.920 202 F CB 1.022 40.266 39.000 0.406 0.000 1.160 202 F HN 0.605 nan 8.300 nan 0.000 0.440 203 N N 5.429 123.717 118.700 -0.688 0.000 2.702 203 N HA -0.307 4.433 4.740 -0.000 0.000 0.255 203 N C -0.107 175.301 175.510 -0.170 0.000 0.983 203 N CA 1.430 54.179 53.050 -0.502 0.000 0.768 203 N CB -1.035 37.025 38.487 -0.712 0.000 0.918 203 N HN 0.809 nan 8.380 nan 0.000 0.540 204 N N -2.377 116.292 118.700 -0.053 0.000 2.828 204 N HA -0.228 4.512 4.740 -0.000 0.000 0.248 204 N C -0.407 175.163 175.510 0.100 0.000 1.044 204 N CA 1.139 54.162 53.050 -0.045 0.000 0.851 204 N CB -1.158 37.254 38.487 -0.124 0.000 1.136 204 N HN 0.586 nan 8.380 nan 0.000 0.572 205 I N 1.374 122.094 120.570 0.250 0.000 2.331 205 I HA 0.128 4.298 4.170 -0.000 0.000 0.292 205 I C 0.943 177.369 176.117 0.515 0.000 0.998 205 I CA -0.510 60.992 61.300 0.336 0.000 1.267 205 I CB 1.442 39.635 38.000 0.323 0.000 1.386 205 I HN -0.015 nan 8.210 nan 0.000 0.476 206 E N 7.029 127.504 120.200 0.459 0.000 2.217 206 E HA 0.245 4.595 4.350 -0.000 0.000 0.279 206 E C -0.734 175.984 176.600 0.197 0.000 1.068 206 E CA -0.403 56.149 56.400 0.253 0.000 0.882 206 E CB 0.578 30.392 29.700 0.190 0.000 1.039 206 E HN 0.432 nan 8.360 nan 0.000 0.418 207 I N 7.385 128.002 120.570 0.079 0.000 2.416 207 I HA 0.183 4.353 4.170 -0.000 0.000 0.288 207 I C -1.947 174.150 176.117 -0.033 0.000 1.051 207 I CA -2.297 58.988 61.300 -0.026 0.000 1.375 207 I CB 0.871 38.797 38.000 -0.124 0.000 1.407 207 I HN 0.445 nan 8.210 nan 0.000 0.516 208 P HA 0.049 nan 4.420 nan 0.000 0.267 208 P C 0.898 178.155 177.300 -0.072 0.000 1.205 208 P CA -0.067 63.020 63.100 -0.021 0.000 0.765 208 P CB 0.645 32.316 31.700 -0.048 0.000 0.828 209 L N 2.594 123.780 121.223 -0.061 0.000 1.971 209 L HA -0.235 4.104 4.340 -0.000 0.000 0.215 209 L C 1.880 178.693 176.870 -0.095 0.000 1.072 209 L CA 1.872 56.669 54.840 -0.072 0.000 0.758 209 L CB -0.616 41.410 42.059 -0.054 0.000 0.889 209 L HN 0.419 nan 8.230 nan 0.000 0.433 210 K N -0.033 120.314 120.400 -0.089 0.000 2.515 210 K HA -0.118 4.202 4.320 -0.000 0.000 0.196 210 K C 1.726 178.250 176.600 -0.127 0.000 1.038 210 K CA 0.712 56.938 56.287 -0.103 0.000 0.967 210 K CB -0.461 31.989 32.500 -0.083 0.000 0.780 210 K HN 0.225 nan 8.250 nan 0.000 0.483 211 L N 1.056 122.192 121.223 -0.145 0.000 2.162 211 L HA 0.011 4.351 4.340 -0.000 0.000 0.205 211 L C 1.825 178.601 176.870 -0.156 0.000 1.086 211 L CA 1.009 55.754 54.840 -0.158 0.000 0.778 211 L CB -0.232 41.710 42.059 -0.196 0.000 0.928 211 L HN 0.068 nan 8.230 nan 0.000 0.446 212 I N -2.082 118.388 120.570 -0.167 0.000 2.546 212 I HA -0.020 4.150 4.170 -0.000 0.000 0.255 212 I C 2.305 178.299 176.117 -0.205 0.000 1.163 212 I CA 1.194 62.364 61.300 -0.217 0.000 1.457 212 I CB -1.817 36.078 38.000 -0.174 0.000 1.092 212 I HN 0.238 nan 8.210 nan 0.000 0.434 213 A N 2.267 124.982 122.820 -0.176 0.000 1.858 213 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 213 A C 1.902 179.392 177.584 -0.157 0.000 1.190 213 A CA 2.245 54.175 52.037 -0.178 0.000 0.617 213 A CB -0.824 18.078 19.000 -0.164 0.000 0.827 213 A HN 0.402 nan 8.150 nan 0.000 0.443 214 D N -0.185 120.132 120.400 -0.138 0.000 2.149 214 D HA -0.136 4.503 4.640 -0.000 0.000 0.198 214 D C 1.863 178.089 176.300 -0.124 0.000 0.990 214 D CA 0.660 54.592 54.000 -0.114 0.000 0.839 214 D CB -0.349 40.392 40.800 -0.097 0.000 0.948 214 D HN 0.371 nan 8.370 nan 0.000 0.460 215 L N 1.147 122.265 121.223 -0.176 0.000 1.955 215 L HA -0.156 4.184 4.340 -0.000 0.000 0.213 215 L C 2.441 179.199 176.870 -0.187 0.000 1.072 215 L CA 1.457 56.161 54.840 -0.227 0.000 0.755 215 L CB -0.477 41.325 42.059 -0.429 0.000 0.888 215 L HN 0.098 nan 8.230 nan 0.000 0.432 216 I N -2.836 117.621 120.570 -0.187 0.000 2.454 216 I HA -0.300 3.870 4.170 -0.000 0.000 0.254 216 I C 2.142 178.194 176.117 -0.107 0.000 1.156 216 I CA 1.933 63.140 61.300 -0.155 0.000 1.433 216 I CB -0.787 37.124 38.000 -0.147 0.000 1.082 216 I HN 0.441 nan 8.210 nan 0.000 0.432 217 N N 1.116 119.762 118.700 -0.090 0.000 2.106 217 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 217 N C 1.804 177.279 175.510 -0.058 0.000 1.029 217 N CA 1.088 54.109 53.050 -0.048 0.000 0.848 217 N CB 0.060 38.520 38.487 -0.043 0.000 1.007 217 N HN 0.352 nan 8.380 nan 0.000 0.423 218 E N 0.831 120.989 120.200 -0.070 0.000 2.209 218 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 218 E C 1.888 178.443 176.600 -0.075 0.000 0.993 218 E CA 0.563 56.926 56.400 -0.062 0.000 0.819 218 E CB -0.046 29.621 29.700 -0.055 0.000 0.745 218 E HN 0.516 nan 8.360 nan 0.000 0.477 219 L N -1.046 120.113 121.223 -0.107 0.000 2.418 219 L HA 0.048 4.388 4.340 -0.000 0.000 0.218 219 L C 1.611 178.380 176.870 -0.168 0.000 1.125 219 L CA 0.675 55.431 54.840 -0.140 0.000 0.835 219 L CB 0.134 42.082 42.059 -0.185 0.000 0.953 219 L HN 0.274 nan 8.230 nan 0.000 0.454 220 G N 0.724 109.442 108.800 -0.136 0.000 2.231 220 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.206 220 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.206 220 G C 0.460 175.279 174.900 -0.134 0.000 0.996 220 G CA -0.026 45.000 45.100 -0.124 0.000 0.645 220 G HN 0.333 nan 8.290 nan 0.000 0.498 221 I N 1.394 121.864 120.570 -0.167 0.000 2.574 221 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 221 I C -0.052 176.097 176.117 0.054 0.000 1.131 221 I CA -0.373 60.864 61.300 -0.105 0.000 1.352 221 I CB -0.227 37.717 38.000 -0.093 0.000 1.431 221 I HN 0.199 nan 8.210 nan 0.000 0.543 222 N N 5.090 123.738 118.700 -0.087 0.000 3.091 222 N HA 0.286 5.026 4.740 -0.000 0.000 0.329 222 N C 0.181 175.322 175.510 -0.615 0.000 1.430 222 N CA -0.797 52.108 53.050 -0.242 0.000 0.755 222 N CB 0.393 38.856 38.487 -0.040 0.000 1.626 222 N HN 0.549 nan 8.380 nan 0.000 0.614 223 E N 0.244 120.091 120.200 -0.588 0.000 2.031 223 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 223 E C -0.029 176.561 176.600 -0.018 0.000 0.994 223 E CA 0.966 57.178 56.400 -0.314 0.000 0.800 223 E CB -0.180 29.454 29.700 -0.110 0.000 0.752 223 E HN 0.379 nan 8.360 nan 0.000 0.447 224 F N 1.762 121.621 119.950 -0.152 0.000 2.604 224 F HA 0.137 4.664 4.527 -0.000 0.000 0.337 224 F C 0.341 176.087 175.800 -0.089 0.000 1.294 224 F CA 0.044 57.990 58.000 -0.091 0.000 1.066 224 F CB 0.112 39.073 39.000 -0.065 0.000 1.391 224 F HN -0.003 nan 8.300 nan 0.000 0.652 225 I N 2.666 123.207 120.570 -0.049 0.000 2.828 225 I HA 0.157 4.327 4.170 -0.000 0.000 0.295 225 I C -1.704 174.409 176.117 -0.007 0.000 1.459 225 I CA -0.767 60.510 61.300 -0.038 0.000 1.015 225 I CB 1.894 39.865 38.000 -0.049 0.000 1.345 225 I HN 0.043 nan 8.210 nan 0.000 0.449 226 D N 3.514 123.926 120.400 0.019 0.000 2.295 226 D HA 0.243 4.883 4.640 -0.000 0.000 0.248 226 D C 1.242 177.657 176.300 0.191 0.000 1.154 226 D CA 0.224 54.253 54.000 0.049 0.000 0.857 226 D CB 1.535 42.343 40.800 0.012 0.000 1.117 226 D HN 0.498 nan 8.370 nan 0.000 0.468 227 S N 3.293 119.083 115.700 0.150 0.000 2.441 227 S HA -0.298 4.171 4.470 -0.000 0.000 0.242 227 S C 1.467 176.111 174.600 0.073 0.000 1.018 227 S CA 1.163 59.443 58.200 0.134 0.000 0.988 227 S CB -0.166 63.044 63.200 0.016 0.000 0.778 227 S HN 0.507 nan 8.310 nan 0.000 0.498 228 K N 1.069 121.530 120.400 0.101 0.000 2.137 228 K HA 0.133 4.452 4.320 -0.000 0.000 0.202 228 K C 0.316 177.022 176.600 0.176 0.000 1.052 228 K CA 0.378 56.707 56.287 0.070 0.000 0.961 228 K CB 0.013 32.531 32.500 0.031 0.000 0.741 228 K HN 0.172 nan 8.250 nan 0.000 0.452 229 K N 2.333 122.884 120.400 0.251 0.000 2.504 229 K HA -0.049 4.271 4.320 -0.000 0.000 0.278 229 K C 0.291 177.070 176.600 0.298 0.000 1.025 229 K CA 0.678 57.092 56.287 0.211 0.000 1.093 229 K CB -0.226 32.343 32.500 0.115 0.000 0.873 229 K HN 0.292 nan 8.250 nan 0.000 0.483 230 E N 2.980 123.283 120.200 0.172 0.000 2.343 230 E HA 0.256 4.606 4.350 -0.000 0.000 0.269 230 E C -0.417 176.226 176.600 0.071 0.000 1.047 230 E CA -0.701 55.798 56.400 0.164 0.000 0.874 230 E CB 0.522 30.280 29.700 0.097 0.000 1.033 230 E HN 0.346 nan 8.360 nan 0.000 0.409 231 L N 3.137 124.383 121.223 0.038 0.000 2.264 231 L HA 0.227 4.567 4.340 -0.000 0.000 0.289 231 L C 1.024 177.870 176.870 -0.041 0.000 1.044 231 L CA -0.058 54.731 54.840 -0.085 0.000 0.807 231 L CB 1.082 43.027 42.059 -0.189 0.000 1.192 231 L HN 0.770 nan 8.230 nan 0.000 0.425 235 S N -0.935 114.799 115.700 0.057 0.000 2.617 235 S HA 0.349 4.819 4.470 -0.000 0.000 0.283 235 S C 0.682 175.351 174.600 0.116 0.000 1.189 235 S CA -0.526 57.728 58.200 0.090 0.000 1.036 235 S CB 1.476 64.725 63.200 0.081 0.000 1.014 235 S HN 0.698 nan 8.310 nan 0.000 0.522 236 Y N 2.999 123.314 120.300 0.026 0.000 2.096 236 Y HA -0.353 4.197 4.550 -0.000 0.000 0.278 236 Y C 2.005 177.921 175.900 0.027 0.000 1.192 236 Y CA 2.624 60.739 58.100 0.025 0.000 1.143 236 Y CB -0.689 37.781 38.460 0.017 0.000 0.963 236 Y HN 0.771 nan 8.280 nan 0.000 0.505 237 N N 0.239 119.079 118.700 0.234 0.000 2.007 237 N HA -0.243 4.497 4.740 -0.000 0.000 0.197 237 N C 1.848 177.366 175.510 0.013 0.000 1.050 237 N CA 2.078 55.202 53.050 0.123 0.000 0.856 237 N CB -0.669 37.892 38.487 0.124 0.000 1.050 237 N HN 0.526 nan 8.380 nan 0.000 0.423 238 Q N -0.549 119.266 119.800 0.024 0.000 2.096 238 Q HA -0.180 4.159 4.340 -0.000 0.000 0.208 238 Q C 1.970 177.961 176.000 -0.014 0.000 0.993 238 Q CA 1.981 57.788 55.803 0.005 0.000 0.862 238 Q CB -0.217 28.529 28.738 0.013 0.000 0.915 238 Q HN 0.521 nan 8.270 nan 0.000 0.416 239 L N -2.375 118.832 121.223 -0.026 0.000 2.416 239 L HA 0.116 4.456 4.340 -0.000 0.000 0.216 239 L C 1.627 178.454 176.870 -0.071 0.000 1.098 239 L CA 1.252 56.089 54.840 -0.006 0.000 0.840 239 L CB -0.515 41.584 42.059 0.067 0.000 0.981 239 L HN 0.100 nan 8.230 nan 0.000 0.462 240 N N 0.364 118.942 118.700 -0.203 0.000 2.272 240 N HA -0.188 4.552 4.740 -0.000 0.000 0.185 240 N C 1.222 176.669 175.510 -0.104 0.000 1.014 240 N CA 0.945 53.836 53.050 -0.266 0.000 0.870 240 N CB 0.154 38.341 38.487 -0.501 0.000 0.975 240 N HN 0.362 nan 8.380 nan 0.000 0.433 241 K N 1.211 121.572 120.400 -0.065 0.000 2.103 241 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 241 K C 2.093 178.681 176.600 -0.019 0.000 1.052 241 K CA 0.651 56.921 56.287 -0.028 0.000 0.945 241 K CB -0.582 31.908 32.500 -0.018 0.000 0.722 241 K HN 0.516 nan 8.250 nan 0.000 0.443 242 I N -0.735 119.826 120.570 -0.016 0.000 2.406 242 I HA -0.027 4.143 4.170 -0.000 0.000 0.249 242 I C 2.082 178.190 176.117 -0.016 0.000 1.122 242 I CA 0.817 62.107 61.300 -0.017 0.000 1.431 242 I CB -0.500 37.493 38.000 -0.012 0.000 1.087 242 I HN -0.013 nan 8.210 nan 0.000 0.424 243 I N -0.148 120.438 120.570 0.025 0.000 2.916 243 I HA -0.081 4.088 4.170 -0.000 0.000 0.267 243 I C 1.566 177.740 176.117 0.095 0.000 1.263 243 I CA 1.237 62.576 61.300 0.065 0.000 1.471 243 I CB -0.699 37.404 38.000 0.172 0.000 1.089 243 I HN 0.190 nan 8.210 nan 0.000 0.468 244 N N 1.483 120.213 118.700 0.050 0.000 2.368 244 N HA -0.041 4.699 4.740 -0.000 0.000 0.176 244 N C 1.903 177.432 175.510 0.030 0.000 1.021 244 N CA 1.495 54.585 53.050 0.068 0.000 0.888 244 N CB 0.028 38.538 38.487 0.038 0.000 0.995 244 N HN 0.564 nan 8.380 nan 0.000 0.437 245 S N -0.575 115.116 115.700 -0.016 0.000 2.593 245 S HA 0.201 4.671 4.470 -0.000 0.000 0.217 245 S C 1.101 175.655 174.600 -0.076 0.000 0.966 245 S CA 0.119 58.299 58.200 -0.034 0.000 0.914 245 S CB 0.145 63.324 63.200 -0.036 0.000 0.776 245 S HN 0.180 nan 8.310 nan 0.000 0.523 246 N N 0.256 118.862 118.700 -0.157 0.000 2.227 246 N HA 0.243 4.983 4.740 -0.000 0.000 0.196 246 N C -1.059 174.192 175.510 -0.433 0.000 1.142 246 N CA 0.322 53.184 53.050 -0.313 0.000 0.887 246 N CB 0.388 38.612 38.487 -0.438 0.000 1.022 246 N HN 0.370 nan 8.380 nan 0.000 0.500 247 F N 0.729 120.737 119.950 0.097 0.000 2.449 247 F HA 0.425 4.952 4.527 -0.000 0.000 0.329 247 F C -1.765 174.028 175.800 -0.012 0.000 1.245 247 F CA -2.440 55.619 58.000 0.098 0.000 1.193 247 F CB 1.509 40.650 39.000 0.236 0.000 1.425 247 F HN -0.177 nan 8.300 nan 0.000 0.544 248 P HA -0.145 nan 4.420 nan 0.000 0.218 248 P C 0.296 177.584 177.300 -0.019 0.000 1.148 248 P CA 1.271 64.385 63.100 0.022 0.000 0.822 248 P CB 0.183 31.884 31.700 0.002 0.000 0.784 249 Q N -0.310 119.441 119.800 -0.083 0.000 2.651 249 Q HA 0.062 4.401 4.340 -0.000 0.000 0.224 249 Q C 0.916 176.808 176.000 -0.180 0.000 1.094 249 Q CA 0.807 56.495 55.803 -0.192 0.000 1.018 249 Q CB -0.152 28.340 28.738 -0.410 0.000 1.292 249 Q HN 0.143 nan 8.270 nan 0.000 0.588 250 Q N 0.171 119.862 119.800 -0.182 0.000 2.089 250 Q HA 0.209 4.549 4.340 -0.000 0.000 0.248 250 Q C -0.919 175.017 176.000 -0.107 0.000 0.828 250 Q CA -0.207 55.531 55.803 -0.108 0.000 1.102 250 Q CB 0.583 29.290 28.738 -0.051 0.000 1.221 250 Q HN 0.591 nan 8.270 nan 0.000 0.455 251 D N 1.190 121.466 120.400 -0.207 0.000 2.429 251 D HA -0.096 4.544 4.640 -0.000 0.000 0.233 251 D C 1.288 177.616 176.300 0.045 0.000 1.202 251 D CA 0.077 54.032 54.000 -0.075 0.000 0.879 251 D CB 0.954 41.721 40.800 -0.056 0.000 1.212 251 D HN 0.020 nan 8.370 nan 0.000 0.465 252 L N 2.461 123.721 121.223 0.061 0.000 2.156 252 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 252 L C 2.061 178.967 176.870 0.060 0.000 1.095 252 L CA 1.331 56.199 54.840 0.046 0.000 0.770 252 L CB -0.578 41.495 42.059 0.025 0.000 0.914 252 L HN 0.732 nan 8.230 nan 0.000 0.439 253 C N -1.617 117.746 119.300 0.105 0.000 2.462 253 C HA -0.090 4.370 4.460 -0.000 0.000 0.278 253 C C 2.484 177.454 174.990 -0.033 0.000 1.253 253 C CA 0.143 59.175 59.018 0.023 0.000 1.713 253 C CB -1.920 25.813 27.740 -0.010 0.000 2.049 253 C HN 0.447 nan 8.230 nan 0.000 0.477 254 F N 1.605 121.441 119.950 -0.190 0.000 2.147 254 F HA -0.183 4.344 4.527 -0.000 0.000 0.301 254 F C 2.786 178.436 175.800 -0.251 0.000 1.084 254 F CA 2.111 59.917 58.000 -0.323 0.000 1.268 254 F CB -1.198 37.594 39.000 -0.347 0.000 1.009 254 F HN 0.196 nan 8.300 nan 0.000 0.486 255 Q N 0.306 120.137 119.800 0.053 0.000 2.197 255 Q HA -0.179 4.161 4.340 -0.000 0.000 0.207 255 Q C 2.348 178.318 176.000 -0.051 0.000 0.984 255 Q CA 2.413 58.219 55.803 0.005 0.000 0.869 255 Q CB -0.646 28.100 28.738 0.013 0.000 0.906 255 Q HN 0.571 nan 8.270 nan 0.000 0.426 256 T N -3.264 111.237 114.554 -0.089 0.000 2.814 256 T HA -0.012 4.338 4.350 -0.000 0.000 0.254 256 T C 1.591 176.158 174.700 -0.220 0.000 1.037 256 T CA 0.844 62.869 62.100 -0.125 0.000 1.143 256 T CB -0.351 68.451 68.868 -0.110 0.000 0.866 256 T HN 0.284 nan 8.240 nan 0.000 0.431 257 E N 1.436 121.451 120.200 -0.308 0.000 2.086 257 E HA -0.246 4.104 4.350 -0.000 0.000 0.205 257 E C 2.337 178.608 176.600 -0.549 0.000 1.027 257 E CA 1.747 57.828 56.400 -0.531 0.000 0.830 257 E CB -0.166 29.201 29.700 -0.556 0.000 0.751 257 E HN 0.594 nan 8.360 nan 0.000 0.456 258 K N 0.133 120.380 120.400 -0.255 0.000 2.103 258 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 258 K C 2.156 178.682 176.600 -0.124 0.000 1.048 258 K CA 0.763 57.011 56.287 -0.064 0.000 0.930 258 K CB -0.113 32.422 32.500 0.058 0.000 0.716 258 K HN 0.096 nan 8.250 nan 0.000 0.444 259 L N 1.364 122.502 121.223 -0.141 0.000 1.989 259 L HA -0.183 4.156 4.340 -0.000 0.000 0.211 259 L C 2.294 179.060 176.870 -0.174 0.000 1.071 259 L CA 1.635 56.408 54.840 -0.112 0.000 0.749 259 L CB -1.202 40.811 42.059 -0.076 0.000 0.890 259 L HN 0.220 nan 8.230 nan 0.000 0.431 260 L N -1.798 119.259 121.223 -0.277 0.000 1.990 260 L HA -0.285 4.054 4.340 -0.000 0.000 0.213 260 L C 2.587 179.230 176.870 -0.377 0.000 1.072 260 L CA 1.371 56.016 54.840 -0.327 0.000 0.755 260 L CB -0.860 40.946 42.059 -0.422 0.000 0.889 260 L HN 0.126 nan 8.230 nan 0.000 0.432 261 F N 0.171 119.857 119.950 -0.441 0.000 2.134 261 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 261 F C 2.827 178.096 175.800 -0.885 0.000 1.097 261 F CA 1.286 58.763 58.000 -0.871 0.000 1.264 261 F CB -1.672 36.886 39.000 -0.736 0.000 1.001 261 F HN 0.009 nan 8.300 nan 0.000 0.479 262 T N -0.304 114.079 114.554 -0.285 0.000 2.685 262 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 262 T C 2.225 176.823 174.700 -0.170 0.000 1.034 262 T CA 2.257 64.227 62.100 -0.217 0.000 1.149 262 T CB -0.439 68.338 68.868 -0.151 0.000 0.860 262 T HN 0.420 nan 8.240 nan 0.000 0.449 263 S N -0.132 115.470 115.700 -0.164 0.000 2.486 263 S HA 0.222 4.692 4.470 -0.000 0.000 0.220 263 S C 2.051 176.570 174.600 -0.136 0.000 1.011 263 S CA -0.062 58.086 58.200 -0.088 0.000 0.921 263 S CB -0.355 62.826 63.200 -0.031 0.000 0.785 263 S HN 0.417 nan 8.310 nan 0.000 0.517 264 L N 0.199 121.232 121.223 -0.317 0.000 2.017 264 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 264 L C 1.849 178.541 176.870 -0.297 0.000 1.073 264 L CA 1.323 55.854 54.840 -0.515 0.000 0.745 264 L CB -0.510 40.929 42.059 -1.034 0.000 0.894 264 L HN 0.290 nan 8.230 nan 0.000 0.432 265 F N -0.043 119.708 119.950 -0.331 0.000 2.664 265 F HA -0.125 4.402 4.527 -0.000 0.000 0.297 265 F C 2.275 178.059 175.800 -0.027 0.000 1.164 265 F CA 0.653 58.574 58.000 -0.133 0.000 1.472 265 F CB -0.989 37.960 39.000 -0.086 0.000 1.108 265 F HN 0.290 nan 8.300 nan 0.000 0.596 266 Q N -1.063 118.822 119.800 0.142 0.000 2.378 266 Q HA -0.004 4.336 4.340 -0.000 0.000 0.216 266 Q C 0.269 176.348 176.000 0.132 0.000 0.892 266 Q CA -0.102 55.774 55.803 0.121 0.000 0.931 266 Q CB 0.431 29.226 28.738 0.094 0.000 1.086 266 Q HN 0.070 nan 8.270 nan 0.000 0.528 267 D N 0.848 121.343 120.400 0.158 0.000 2.343 267 D HA 0.051 4.691 4.640 -0.000 0.000 0.255 267 D C -1.905 174.556 176.300 0.267 0.000 1.187 267 D CA -2.047 52.086 54.000 0.222 0.000 0.875 267 D CB 1.605 42.593 40.800 0.314 0.000 1.136 267 D HN -0.099 nan 8.370 nan 0.000 0.469 268 P HA -0.144 nan 4.420 nan 0.000 0.214 268 P C 1.049 178.472 177.300 0.205 0.000 1.163 268 P CA 1.837 65.038 63.100 0.168 0.000 0.883 268 P CB 0.113 31.884 31.700 0.119 0.000 0.788 269 A N -1.194 121.776 122.820 0.250 0.000 1.927 269 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 269 A C 2.169 179.993 177.584 0.400 0.000 1.185 269 A CA 1.945 54.164 52.037 0.303 0.000 0.639 269 A CB -1.899 17.294 19.000 0.323 0.000 0.820 269 A HN 0.204 nan 8.150 nan 0.000 0.451 270 F N 1.014 121.133 119.950 0.282 0.000 2.098 270 F HA -0.076 4.451 4.527 -0.000 0.000 0.294 270 F C 2.054 177.830 175.800 -0.040 0.000 1.107 270 F CA 1.667 59.620 58.000 -0.078 0.000 1.234 270 F CB -0.265 38.595 39.000 -0.233 0.000 1.002 270 F HN 0.321 nan 8.300 nan 0.000 0.472 271 I N -1.652 119.011 120.570 0.156 0.000 2.567 271 I HA -0.161 4.009 4.170 -0.000 0.000 0.257 271 I C 2.039 178.145 176.117 -0.018 0.000 1.184 271 I CA 1.427 62.727 61.300 -0.001 0.000 1.451 271 I CB -0.747 37.298 38.000 0.075 0.000 1.089 271 I HN 0.041 nan 8.210 nan 0.000 0.441 272 S N 1.808 117.526 115.700 0.031 0.000 2.343 272 S HA -0.104 4.366 4.470 -0.000 0.000 0.219 272 S C 2.372 176.974 174.600 0.003 0.000 1.033 272 S CA 1.550 59.772 58.200 0.036 0.000 1.014 272 S CB -0.603 62.612 63.200 0.025 0.000 0.915 272 S HN 0.708 nan 8.310 nan 0.000 0.435 273 A N 1.418 124.212 122.820 -0.043 0.000 1.892 273 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 273 A C 2.183 179.685 177.584 -0.136 0.000 1.188 273 A CA 1.834 53.836 52.037 -0.057 0.000 0.631 273 A CB -0.906 18.015 19.000 -0.132 0.000 0.822 273 A HN 0.420 nan 8.150 nan 0.000 0.447 274 L N 0.316 121.322 121.223 -0.361 0.000 2.046 274 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 274 L C 2.763 179.672 176.870 0.066 0.000 1.077 274 L CA 3.043 57.725 54.840 -0.263 0.000 0.747 274 L CB -0.890 40.904 42.059 -0.441 0.000 0.896 274 L HN 0.594 nan 8.230 nan 0.000 0.432 275 T N -3.433 111.201 114.554 0.134 0.000 2.857 275 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 275 T C 2.032 176.952 174.700 0.367 0.000 1.048 275 T CA 1.223 63.519 62.100 0.326 0.000 1.139 275 T CB -1.040 68.061 68.868 0.388 0.000 0.874 275 T HN 0.542 nan 8.240 nan 0.000 0.455 276 S N 2.747 118.601 115.700 0.257 0.000 2.382 276 S HA 0.052 4.521 4.470 -0.000 0.000 0.228 276 S C 2.440 177.278 174.600 0.398 0.000 1.027 276 S CA 0.844 59.246 58.200 0.336 0.000 0.991 276 S CB -1.067 62.270 63.200 0.227 0.000 0.823 276 S HN 0.752 nan 8.310 nan 0.000 0.469 277 A N 0.237 123.209 122.820 0.254 0.000 2.186 277 A HA 0.114 4.434 4.320 -0.000 0.000 0.219 277 A C 1.558 179.063 177.584 -0.132 0.000 1.159 277 A CA 1.071 53.148 52.037 0.067 0.000 0.680 277 A CB -0.883 17.988 19.000 -0.214 0.000 0.787 277 A HN 0.599 nan 8.150 nan 0.000 0.467 278 F N -3.249 116.783 119.950 0.136 0.000 2.731 278 F HA 0.205 4.732 4.527 -0.000 0.000 0.298 278 F C 0.687 176.600 175.800 0.188 0.000 1.106 278 F CA -0.960 57.051 58.000 0.018 0.000 1.329 278 F CB -0.131 38.822 39.000 -0.078 0.000 1.100 278 F HN 0.370 nan 8.300 nan 0.000 0.592 279 W N 4.328 125.752 121.300 0.207 0.000 2.385 279 W HA -0.023 4.637 4.660 -0.000 0.000 0.336 279 W C 1.961 178.505 176.519 0.042 0.000 1.351 279 W CA -0.413 56.971 57.345 0.064 0.000 1.295 279 W CB 0.544 29.921 29.460 -0.139 0.000 1.239 279 W HN 0.325 nan 8.180 nan 0.000 0.565 280 Q N 2.706 122.267 119.800 -0.398 0.000 2.170 280 Q HA -0.157 4.182 4.340 -0.000 0.000 0.203 280 Q C 0.732 176.340 176.000 -0.653 0.000 0.976 280 Q CA 1.961 57.550 55.803 -0.357 0.000 0.858 280 Q CB -0.452 28.175 28.738 -0.186 0.000 0.907 280 Q HN 0.478 nan 8.270 nan 0.000 0.433 281 S N 0.689 115.482 115.700 -1.512 0.000 2.562 281 S HA 0.259 4.729 4.470 -0.000 0.000 0.246 281 S C 1.131 174.891 174.600 -1.401 0.000 1.056 281 S CA -0.454 56.889 58.200 -1.429 0.000 1.042 281 S CB 0.348 62.745 63.200 -1.339 0.000 0.822 281 S HN 0.260 nan 8.310 nan 0.000 0.465 282 L N 1.942 122.648 121.223 -0.861 0.000 2.081 282 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 282 L C 2.262 179.031 176.870 -0.167 0.000 1.080 282 L CA 1.935 56.635 54.840 -0.234 0.000 0.754 282 L CB -0.243 41.846 42.059 0.050 0.000 0.893 282 L HN 0.659 nan 8.230 nan 0.000 0.433 283 H N -2.456 116.480 119.070 -0.224 0.000 2.563 283 H HA 0.194 4.750 4.556 -0.000 0.000 0.264 283 H C 0.740 175.985 175.328 -0.138 0.000 0.957 283 H CA -0.346 55.591 56.048 -0.185 0.000 1.173 283 H CB -0.323 29.261 29.762 -0.298 0.000 1.420 283 H HN 0.203 nan 8.280 nan 0.000 0.551 284 I N 3.373 123.655 120.570 -0.481 0.000 2.311 284 I HA 0.038 4.208 4.170 -0.000 0.000 0.297 284 I C 0.521 176.704 176.117 0.111 0.000 1.131 284 I CA 0.148 61.355 61.300 -0.155 0.000 1.289 284 I CB 0.728 38.601 38.000 -0.212 0.000 1.446 284 I HN 0.511 nan 8.210 nan 0.000 0.524 285 T N -0.553 114.055 114.554 0.090 0.000 2.986 285 T HA 0.256 4.606 4.350 -0.000 0.000 0.264 285 T C 0.383 174.839 174.700 -0.408 0.000 0.964 285 T CA 0.125 62.270 62.100 0.075 0.000 0.895 285 T CB 0.302 69.231 68.868 0.100 0.000 1.163 285 T HN 0.505 nan 8.240 nan 0.000 0.517 286 S N -0.380 114.866 115.700 -0.756 0.000 2.587 286 S HA 0.510 4.980 4.470 -0.000 0.000 0.269 286 S C 0.480 174.641 174.600 -0.732 0.000 1.154 286 S CA -0.134 57.376 58.200 -1.150 0.000 0.824 286 S CB 1.288 64.086 63.200 -0.670 0.000 1.118 286 S HN -0.047 nan 8.310 nan 0.000 0.462 287 S N 1.600 116.979 115.700 -0.536 0.000 2.383 287 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 287 S C 1.897 176.472 174.600 -0.043 0.000 1.030 287 S CA 1.796 59.945 58.200 -0.086 0.000 1.002 287 S CB -0.703 62.498 63.200 0.001 0.000 0.829 287 S HN 0.751 nan 8.310 nan 0.000 0.467 288 S N 1.358 116.978 115.700 -0.134 0.000 2.368 288 S HA -0.059 4.411 4.470 -0.000 0.000 0.225 288 S C 2.017 176.615 174.600 -0.003 0.000 1.030 288 S CA 1.137 59.286 58.200 -0.083 0.000 0.999 288 S CB -0.476 62.642 63.200 -0.137 0.000 0.844 288 S HN 0.347 nan 8.310 nan 0.000 0.459 289 V N 1.708 121.613 119.914 -0.016 0.000 2.323 289 V HA -0.127 3.993 4.120 -0.000 0.000 0.244 289 V C 2.481 178.674 176.094 0.165 0.000 1.041 289 V CA 1.654 64.020 62.300 0.111 0.000 1.025 289 V CB -0.594 31.304 31.823 0.124 0.000 0.656 289 V HN 0.477 nan 8.190 nan 0.000 0.451 290 E N -0.721 119.567 120.200 0.148 0.000 2.160 290 E HA -0.298 4.051 4.350 -0.000 0.000 0.195 290 E C 2.251 178.954 176.600 0.173 0.000 0.991 290 E CA 1.337 57.870 56.400 0.222 0.000 0.810 290 E CB -0.156 29.695 29.700 0.253 0.000 0.742 290 E HN 0.701 nan 8.360 nan 0.000 0.466 291 H N 0.343 119.439 119.070 0.042 0.000 2.293 291 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 291 H C 2.055 177.354 175.328 -0.049 0.000 1.082 291 H CA 1.518 57.563 56.048 -0.004 0.000 1.308 291 H CB 0.095 29.842 29.762 -0.024 0.000 1.375 291 H HN 0.180 nan 8.280 nan 0.000 0.495 292 I N 0.675 121.288 120.570 0.073 0.000 2.179 292 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 292 I C 2.486 178.450 176.117 -0.255 0.000 1.088 292 I CA 0.985 62.188 61.300 -0.161 0.000 1.357 292 I CB -1.595 36.170 38.000 -0.392 0.000 1.051 292 I HN 0.271 nan 8.210 nan 0.000 0.409 293 Y N 2.093 122.223 120.300 -0.285 0.000 2.049 293 Y HA -0.277 4.273 4.550 -0.000 0.000 0.277 293 Y C 2.656 178.496 175.900 -0.101 0.000 1.143 293 Y CA 1.716 59.732 58.100 -0.140 0.000 1.115 293 Y CB -0.907 37.630 38.460 0.127 0.000 0.975 293 Y HN 0.150 nan 8.280 nan 0.000 0.487 294 A N 0.137 122.877 122.820 -0.135 0.000 1.927 294 A HA -0.329 3.991 4.320 -0.000 0.000 0.220 294 A C 2.219 179.669 177.584 -0.223 0.000 1.185 294 A CA 2.230 54.135 52.037 -0.220 0.000 0.639 294 A CB -0.998 17.908 19.000 -0.156 0.000 0.820 294 A HN 0.705 nan 8.150 nan 0.000 0.451 295 Q N -0.635 119.022 119.800 -0.238 0.000 2.061 295 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 295 Q C 0.763 176.680 176.000 -0.140 0.000 0.984 295 Q CA 0.949 56.632 55.803 -0.200 0.000 0.846 295 Q CB -0.301 28.326 28.738 -0.184 0.000 0.902 295 Q HN 0.723 nan 8.270 nan 0.000 0.421 299 E N 2.217 122.430 120.200 0.021 0.000 2.209 299 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 299 E C 1.670 178.305 176.600 0.058 0.000 0.993 299 E CA 1.198 57.638 56.400 0.066 0.000 0.819 299 E CB -0.137 29.639 29.700 0.128 0.000 0.745 299 E HN 0.525 nan 8.360 nan 0.000 0.477 300 N N 0.218 118.963 118.700 0.074 0.000 2.092 300 N HA -0.156 4.584 4.740 -0.000 0.000 0.189 300 N C 1.915 177.400 175.510 -0.042 0.000 1.040 300 N CA 1.130 54.142 53.050 -0.063 0.000 0.845 300 N CB -0.015 38.529 38.487 0.096 0.000 1.017 300 N HN 0.050 nan 8.380 nan 0.000 0.426 301 I N 2.296 122.855 120.570 -0.019 0.000 2.087 301 I HA -0.268 3.901 4.170 -0.000 0.000 0.240 301 I C 2.503 178.601 176.117 -0.032 0.000 1.054 301 I CA 1.382 62.667 61.300 -0.025 0.000 1.311 301 I CB -0.972 37.010 38.000 -0.031 0.000 1.024 301 I HN 0.334 nan 8.210 nan 0.000 0.402 302 E N 0.103 120.282 120.200 -0.035 0.000 2.267 302 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 302 E C 1.651 178.210 176.600 -0.067 0.000 0.998 302 E CA 1.115 57.482 56.400 -0.054 0.000 0.830 302 E CB 0.031 29.705 29.700 -0.043 0.000 0.751 302 E HN 0.489 nan 8.360 nan 0.000 0.491 303 N N 0.294 118.993 118.700 -0.001 0.000 2.349 303 N HA -0.035 4.704 4.740 -0.000 0.000 0.180 303 N C 1.662 177.268 175.510 0.159 0.000 1.024 303 N CA 0.503 53.630 53.050 0.129 0.000 0.869 303 N CB -0.292 38.310 38.487 0.193 0.000 1.022 303 N HN 0.077 nan 8.380 nan 0.000 0.433 304 R N 0.302 120.847 120.500 0.074 0.000 2.211 304 R HA -0.040 4.300 4.340 -0.000 0.000 0.240 304 R C 1.661 177.970 176.300 0.014 0.000 1.144 304 R CA 0.877 57.018 56.100 0.067 0.000 0.992 304 R CB -0.108 30.207 30.300 0.026 0.000 0.869 304 R HN 0.118 nan 8.270 nan 0.000 0.462 305 L N -0.454 120.736 121.223 -0.055 0.000 2.298 305 L HA 0.097 4.437 4.340 -0.000 0.000 0.209 305 L C 0.950 177.702 176.870 -0.197 0.000 1.084 305 L CA 1.362 56.142 54.840 -0.101 0.000 0.816 305 L CB 0.136 42.137 42.059 -0.097 0.000 0.967 305 L HN 0.146 nan 8.230 nan 0.000 0.460 306 N N -1.827 116.651 118.700 -0.370 0.000 2.280 306 N HA 0.154 4.894 4.740 -0.000 0.000 0.192 306 N C -0.616 174.352 175.510 -0.904 0.000 1.109 306 N CA -0.025 52.617 53.050 -0.680 0.000 0.855 306 N CB 0.589 38.499 38.487 -0.961 0.000 0.974 306 N HN 0.137 nan 8.380 nan 0.000 0.482 316 N N 0.007 118.735 118.700 0.046 0.000 1.424 316 N HA -0.315 4.425 4.740 -0.000 0.000 0.112 316 N C -0.274 175.262 175.510 0.043 0.000 0.367 316 N CA 1.866 54.945 53.050 0.049 0.000 0.796 316 N CB -1.707 36.807 38.487 0.045 0.000 0.605 316 N HN 0.633 nan 8.380 nan 0.000 1.423 317 C N 0.355 119.675 119.300 0.034 0.000 0.777 317 C HA -0.014 4.446 4.460 -0.000 0.000 0.531 317 C C 1.602 176.594 174.990 0.003 0.000 1.251 317 C CA 0.381 59.412 59.018 0.021 0.000 1.971 317 C CB -1.272 26.476 27.740 0.014 0.000 3.479 317 C HN 0.564 nan 8.230 nan 0.000 0.543 318 G N 3.644 112.457 108.800 0.022 0.000 2.695 318 G HA2 0.532 4.492 3.960 -0.000 0.000 0.213 318 G HA3 0.532 4.492 3.960 -0.000 0.000 0.213 318 G C -0.982 173.893 174.900 -0.041 0.000 1.406 318 G CA -0.246 44.893 45.100 0.064 0.000 1.049 318 G HN 0.852 nan 8.290 nan 0.000 0.573 319 H N -0.823 118.272 119.070 0.041 0.000 2.469 319 H HA 0.463 5.019 4.556 -0.000 0.000 0.342 319 H C -0.308 175.009 175.328 -0.019 0.000 1.115 319 H CA -0.543 55.497 56.048 -0.014 0.000 1.204 319 H CB 1.840 31.566 29.762 -0.060 0.000 1.492 319 H HN 0.070 nan 8.280 nan 0.000 0.499 320 I N 5.119 125.726 120.570 0.062 0.000 2.359 320 I HA 0.238 4.408 4.170 -0.000 0.000 0.284 320 I C -0.209 175.939 176.117 0.052 0.000 1.018 320 I CA -0.220 61.122 61.300 0.070 0.000 1.173 320 I CB 0.220 38.272 38.000 0.086 0.000 1.326 320 I HN 0.505 nan 8.210 nan 0.000 0.462 321 I N 6.202 126.790 120.570 0.029 0.000 2.354 321 I HA 0.335 4.504 4.170 -0.000 0.000 0.292 321 I C 0.188 176.358 176.117 0.089 0.000 0.989 321 I CA -0.550 60.744 61.300 -0.010 0.000 1.188 321 I CB 1.341 39.267 38.000 -0.123 0.000 1.342 321 I HN 0.384 nan 8.210 nan 0.000 0.457 322 K N 7.387 127.838 120.400 0.085 0.000 2.450 322 K HA 0.634 4.953 4.320 -0.000 0.000 0.257 322 K C -1.094 175.549 176.600 0.073 0.000 0.953 322 K CA -0.439 55.935 56.287 0.144 0.000 0.844 322 K CB 2.124 34.683 32.500 0.098 0.000 1.103 322 K HN 0.493 nan 8.250 nan 0.000 0.429 323 I N 2.917 123.573 120.570 0.144 0.000 2.406 323 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 323 I C -0.780 175.445 176.117 0.180 0.000 0.999 323 I CA -0.918 60.478 61.300 0.160 0.000 1.124 323 I CB 1.823 39.953 38.000 0.215 0.000 1.289 323 I HN 0.572 nan 8.210 nan 0.000 0.441 324 N N 4.199 122.973 118.700 0.123 0.000 2.284 324 N HA 0.668 5.408 4.740 -0.000 0.000 0.300 324 N C -0.648 175.017 175.510 0.258 0.000 1.047 324 N CA -0.641 52.416 53.050 0.011 0.000 0.821 324 N CB 2.112 40.574 38.487 -0.042 0.000 1.337 324 N HN 0.669 nan 8.380 nan 0.000 0.482 325 A N 1.111 124.119 122.820 0.313 0.000 2.332 325 A HA 0.687 5.007 4.320 -0.000 0.000 0.258 325 A C -0.103 177.572 177.584 0.152 0.000 1.087 325 A CA -0.305 52.001 52.037 0.448 0.000 0.802 325 A CB 0.633 19.965 19.000 0.553 0.000 1.042 325 A HN 0.496 nan 8.150 nan 0.000 0.489 326 V N 1.144 121.101 119.914 0.073 0.000 3.230 326 V HA 0.510 4.630 4.120 -0.000 0.000 0.302 326 V C -0.854 175.241 176.094 0.001 0.000 1.421 326 V CA -0.281 62.038 62.300 0.031 0.000 1.065 326 V CB 1.977 33.820 31.823 0.033 0.000 1.097 326 V HN 1.408 nan 8.190 nan 0.000 0.460 327 V N 4.737 124.654 119.914 0.005 0.000 2.405 327 V HA 0.515 4.635 4.120 -0.000 0.000 0.264 327 V C -1.488 174.605 176.094 -0.001 0.000 1.048 327 V CA -0.789 61.511 62.300 -0.000 0.000 0.966 327 V CB 0.430 32.255 31.823 0.004 0.000 1.015 327 V HN 0.969 nan 8.190 nan 0.000 0.477 340 R N 0.433 120.895 120.500 -0.064 0.000 2.668 340 R HA 0.726 5.066 4.340 -0.000 0.000 0.272 340 R C -1.462 174.615 176.300 -0.373 0.000 1.019 340 R CA 0.046 56.052 56.100 -0.156 0.000 0.894 340 R CB 1.687 31.916 30.300 -0.118 0.000 1.228 340 R HN 0.922 nan 8.270 nan 0.000 0.460 341 A N 2.845 125.472 122.820 -0.322 0.000 2.312 341 A HA 0.668 4.988 4.320 -0.000 0.000 0.328 341 A C -1.610 175.755 177.584 -0.365 0.000 1.158 341 A CA -0.529 51.324 52.037 -0.306 0.000 0.821 341 A CB 0.668 19.632 19.000 -0.060 0.000 1.170 341 A HN 0.598 nan 8.150 nan 0.000 0.490 342 Y N 0.184 120.561 120.300 0.128 0.000 2.376 342 Y HA 0.471 5.021 4.550 -0.000 0.000 0.340 342 Y C 0.309 176.237 175.900 0.046 0.000 0.965 342 Y CA -0.726 57.453 58.100 0.131 0.000 1.078 342 Y CB 1.677 40.248 38.460 0.184 0.000 1.193 342 Y HN 0.732 nan 8.280 nan 0.000 0.452 343 E N 3.009 123.319 120.200 0.183 0.000 2.156 343 E HA 0.535 4.885 4.350 -0.000 0.000 0.279 343 E C -1.645 174.930 176.600 -0.041 0.000 0.965 343 E CA -0.526 55.896 56.400 0.037 0.000 0.789 343 E CB 1.800 31.516 29.700 0.027 0.000 1.098 343 E HN 0.567 nan 8.360 nan 0.000 0.397 344 V N 3.233 123.002 119.914 -0.242 0.000 2.864 344 V HA 0.696 4.816 4.120 -0.000 0.000 0.314 344 V C -1.180 174.707 176.094 -0.345 0.000 1.073 344 V CA -0.275 61.812 62.300 -0.354 0.000 0.956 344 V CB 2.109 33.532 31.823 -0.667 0.000 1.023 344 V HN 0.685 nan 8.190 nan 0.000 0.435 345 S N 3.670 119.252 115.700 -0.197 0.000 2.619 345 S HA 0.595 5.065 4.470 -0.000 0.000 0.280 345 S C -1.024 173.542 174.600 -0.057 0.000 1.150 345 S CA -0.077 58.058 58.200 -0.109 0.000 0.978 345 S CB 1.695 64.857 63.200 -0.063 0.000 1.041 345 S HN 1.319 nan 8.310 nan 0.000 0.485 346 S N 3.573 119.268 115.700 -0.008 0.000 2.653 346 S HA 0.578 5.048 4.470 -0.000 0.000 0.272 346 S C -0.733 173.858 174.600 -0.015 0.000 1.221 346 S CA -0.539 57.668 58.200 0.012 0.000 1.149 346 S CB 0.251 63.503 63.200 0.087 0.000 1.029 346 S HN 0.786 nan 8.310 nan 0.000 0.481 347 S N 4.848 120.521 115.700 -0.045 0.000 2.525 347 S HA 0.591 5.060 4.470 -0.000 0.000 0.278 347 S C -0.261 174.244 174.600 -0.158 0.000 1.234 347 S CA -0.703 57.436 58.200 -0.102 0.000 1.058 347 S CB 1.157 64.314 63.200 -0.071 0.000 0.983 347 S HN 0.775 nan 8.310 nan 0.000 0.495 348 I N 2.375 122.796 120.570 -0.249 0.000 2.603 348 I HA 0.409 4.579 4.170 -0.000 0.000 0.300 348 I C -1.109 174.867 176.117 -0.234 0.000 1.017 348 I CA -1.190 59.892 61.300 -0.363 0.000 1.098 348 I CB 1.425 39.143 38.000 -0.470 0.000 1.279 348 I HN 0.584 nan 8.210 nan 0.000 0.437 349 L N 7.774 128.886 121.223 -0.185 0.000 2.784 349 L HA 0.386 4.726 4.340 -0.000 0.000 0.241 349 L C -2.376 174.467 176.870 -0.045 0.000 1.352 349 L CA -1.615 53.172 54.840 -0.089 0.000 0.911 349 L CB 0.300 42.329 42.059 -0.050 0.000 1.227 349 L HN 0.293 nan 8.230 nan 0.000 0.501 350 P HA 0.003 nan 4.420 nan 0.000 0.266 350 P C -0.056 177.282 177.300 0.063 0.000 1.195 350 P CA 0.136 63.251 63.100 0.025 0.000 0.768 350 P CB 0.626 32.363 31.700 0.062 0.000 0.838 351 S N 2.353 118.095 115.700 0.070 0.000 2.531 351 S HA 0.173 4.643 4.470 -0.000 0.000 0.279 351 S C -0.214 174.470 174.600 0.140 0.000 1.305 351 S CA -0.261 57.989 58.200 0.083 0.000 1.058 351 S CB 0.054 63.288 63.200 0.057 0.000 0.899 351 S HN 0.580 nan 8.310 nan 0.000 0.493 352 H N 2.490 121.574 119.070 0.024 0.000 2.924 352 H HA 0.334 4.890 4.556 -0.000 0.000 0.333 352 H C -1.116 174.228 175.328 0.027 0.000 0.979 352 H CA -0.760 55.306 56.048 0.030 0.000 1.326 352 H CB 0.794 30.578 29.762 0.037 0.000 1.600 352 H HN 0.640 nan 8.280 nan 0.000 0.520 353 I N 4.969 125.310 120.570 -0.381 0.000 2.421 353 I HA -0.045 4.125 4.170 -0.000 0.000 0.291 353 I C 1.293 177.223 176.117 -0.313 0.000 1.089 353 I CA 0.291 61.450 61.300 -0.234 0.000 1.354 353 I CB 1.045 39.004 38.000 -0.067 0.000 1.413 353 I HN 0.479 nan 8.210 nan 0.000 0.513 354 T N 4.928 119.394 114.554 -0.147 0.000 2.793 354 T HA 0.088 4.438 4.350 -0.000 0.000 0.299 354 T C 1.266 175.901 174.700 -0.109 0.000 1.038 354 T CA -0.502 61.554 62.100 -0.073 0.000 0.948 354 T CB 0.848 69.697 68.868 -0.032 0.000 1.231 354 T HN 0.858 nan 8.240 nan 0.000 0.538 355 C N 0.431 119.644 119.300 -0.144 0.000 2.590 355 C HA 0.343 4.803 4.460 -0.000 0.000 0.272 355 C C 1.830 176.647 174.990 -0.288 0.000 1.338 355 C CA -0.234 58.548 59.018 -0.394 0.000 1.746 355 C CB -1.403 26.197 27.740 -0.234 0.000 2.020 355 C HN 0.711 nan 8.230 nan 0.000 0.531 356 N N 1.921 120.505 118.700 -0.194 0.000 2.461 356 N HA 0.406 5.146 4.740 -0.000 0.000 0.188 356 N C 0.923 176.146 175.510 -0.478 0.000 1.134 356 N CA 1.300 54.228 53.050 -0.204 0.000 0.878 356 N CB 0.421 38.824 38.487 -0.139 0.000 0.972 356 N HN 0.910 nan 8.380 nan 0.000 0.456 357 G N -0.920 107.514 108.800 -0.610 0.000 2.291 357 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.249 357 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.249 357 G C -1.628 173.036 174.900 -0.394 0.000 1.340 357 G CA -0.282 44.290 45.100 -0.880 0.000 1.017 357 G HN 0.142 nan 8.290 nan 0.000 0.470 358 V N 1.834 121.573 119.914 -0.293 0.000 2.334 358 V HA 0.760 4.880 4.120 -0.000 0.000 0.267 358 V C 0.786 176.830 176.094 -0.083 0.000 1.040 358 V CA 1.331 63.548 62.300 -0.138 0.000 0.866 358 V CB 0.360 32.128 31.823 -0.092 0.000 1.019 358 V HN 1.920 nan 8.190 nan 0.000 0.468 359 G N 5.614 114.391 108.800 -0.038 0.000 2.990 359 G HA2 0.721 4.681 3.960 -0.000 0.000 0.208 359 G HA3 0.721 4.681 3.960 -0.000 0.000 0.208 359 G C -0.740 174.200 174.900 0.067 0.000 1.334 359 G CA -0.367 44.740 45.100 0.013 0.000 1.024 359 G HN 1.168 nan 8.290 nan 0.000 0.574 360 I N -1.019 119.605 120.570 0.090 0.000 2.827 360 I HA 0.505 4.675 4.170 -0.000 0.000 0.298 360 I C -1.921 174.245 176.117 0.082 0.000 1.235 360 I CA -1.029 60.329 61.300 0.097 0.000 1.021 360 I CB 2.550 40.578 38.000 0.048 0.000 1.259 360 I HN 0.404 nan 8.210 nan 0.000 0.427 361 N N 6.064 124.803 118.700 0.065 0.000 2.527 361 N HA 0.232 4.972 4.740 -0.000 0.000 0.236 361 N C -1.065 174.449 175.510 0.007 0.000 0.999 361 N CA -0.294 52.755 53.050 -0.001 0.000 0.935 361 N CB 0.809 39.267 38.487 -0.047 0.000 1.132 361 N HN 0.602 nan 8.380 nan 0.000 0.511 362 K N 4.462 124.860 120.400 -0.003 0.000 2.297 362 K HA 0.261 4.581 4.320 -0.000 0.000 0.286 362 K C -0.672 175.847 176.600 -0.135 0.000 1.053 362 K CA -0.206 56.045 56.287 -0.059 0.000 0.940 362 K CB 0.435 32.911 32.500 -0.041 0.000 1.019 362 K HN 0.584 nan 8.250 nan 0.000 0.475 363 I N 4.338 124.746 120.570 -0.269 0.000 2.448 363 I HA 0.174 4.344 4.170 -0.000 0.000 0.281 363 I C -0.443 175.429 176.117 -0.409 0.000 1.027 363 I CA -0.580 60.396 61.300 -0.540 0.000 1.111 363 I CB 1.631 39.217 38.000 -0.690 0.000 1.236 363 I HN 0.634 nan 8.210 nan 0.000 0.452 364 E N 4.909 124.904 120.200 -0.342 0.000 2.166 364 E HA 0.508 4.857 4.350 -0.000 0.000 0.275 364 E C -0.938 175.567 176.600 -0.157 0.000 0.941 364 E CA -0.402 55.882 56.400 -0.193 0.000 0.784 364 E CB 1.924 31.549 29.700 -0.124 0.000 1.115 364 E HN 0.516 nan 8.360 nan 0.000 0.399 365 T N 2.047 116.567 114.554 -0.057 0.000 2.921 365 T HA 0.513 4.862 4.350 -0.000 0.000 0.297 365 T C -1.101 173.690 174.700 0.152 0.000 1.013 365 T CA -0.449 61.678 62.100 0.045 0.000 0.990 365 T CB 1.153 70.066 68.868 0.075 0.000 1.023 365 T HN 0.448 nan 8.240 nan 0.000 0.447 366 S N 3.761 119.569 115.700 0.180 0.000 2.632 366 S HA 0.976 5.446 4.470 -0.000 0.000 0.289 366 S C -1.250 173.531 174.600 0.300 0.000 1.115 366 S CA -0.764 57.521 58.200 0.141 0.000 0.889 366 S CB 1.624 64.832 63.200 0.013 0.000 1.116 366 S HN 1.163 nan 8.310 nan 0.000 0.486 367 Y N -1.284 119.053 120.300 0.061 0.000 2.871 367 Y HA 0.812 5.362 4.550 -0.000 0.000 0.331 367 Y C -2.119 173.825 175.900 0.073 0.000 1.378 367 Y CA -1.572 56.571 58.100 0.072 0.000 1.079 367 Y CB 0.346 38.862 38.460 0.093 0.000 1.441 367 Y HN 0.686 nan 8.280 nan 0.000 0.446 368 L N 1.859 123.240 121.223 0.264 0.000 2.343 368 L HA 0.686 5.026 4.340 -0.000 0.000 0.278 368 L C -1.244 175.766 176.870 0.233 0.000 0.996 368 L CA -0.954 53.988 54.840 0.169 0.000 0.831 368 L CB 1.691 43.833 42.059 0.137 0.000 1.232 368 L HN 0.617 nan 8.230 nan 0.000 0.413 369 V N 5.712 125.739 119.914 0.188 0.000 2.389 369 V HA 0.240 4.360 4.120 -0.000 0.000 0.264 369 V C 0.523 176.656 176.094 0.066 0.000 1.049 369 V CA -0.597 61.776 62.300 0.122 0.000 0.932 369 V CB 0.166 32.087 31.823 0.162 0.000 1.011 369 V HN 0.806 nan 8.190 nan 0.000 0.475 370 H N 3.911 123.030 119.070 0.082 0.000 2.544 370 H HA 0.467 5.023 4.556 -0.000 0.000 0.365 370 H C 1.241 176.584 175.328 0.025 0.000 1.268 370 H CA -0.208 55.862 56.048 0.036 0.000 1.400 370 H CB 1.414 31.191 29.762 0.024 0.000 1.538 370 H HN 0.492 nan 8.280 nan 0.000 0.597 371 A N 1.833 124.760 122.820 0.179 0.000 1.883 371 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 371 A C 2.386 180.029 177.584 0.098 0.000 1.186 371 A CA 1.944 54.025 52.037 0.072 0.000 0.624 371 A CB -1.511 17.516 19.000 0.045 0.000 0.822 371 A HN 0.911 nan 8.150 nan 0.000 0.444 372 G N -0.898 108.016 108.800 0.189 0.000 2.666 372 G HA2 0.063 4.023 3.960 -0.000 0.000 0.215 372 G HA3 0.063 4.023 3.960 -0.000 0.000 0.215 372 G C 0.779 175.716 174.900 0.061 0.000 1.294 372 G CA 1.247 46.430 45.100 0.138 0.000 0.811 372 G HN 0.770 nan 8.290 nan 0.000 0.594 373 T N 0.729 115.268 114.554 -0.024 0.000 0.573 373 T HA -0.119 4.230 4.350 -0.000 0.000 0.770 373 T C -0.112 174.577 174.700 -0.019 0.000 0.992 373 T CA 0.857 62.882 62.100 -0.124 0.000 4.059 373 T CB -0.831 67.871 68.868 -0.277 0.000 2.292 373 T HN 0.455 nan 8.240 nan 0.000 0.395 374 L N 4.920 126.137 121.223 -0.010 0.000 2.346 374 L HA 0.565 4.905 4.340 -0.000 0.000 0.274 374 L C -2.286 174.607 176.870 0.038 0.000 1.007 374 L CA -2.939 51.920 54.840 0.032 0.000 0.818 374 L CB 1.597 43.680 42.059 0.040 0.000 1.284 374 L HN 0.221 nan 8.230 nan 0.000 0.424 375 P HA 0.079 nan 4.420 nan 0.000 0.256 375 P C -0.751 176.756 177.300 0.344 0.000 1.688 375 P CA 0.117 63.356 63.100 0.233 0.000 1.162 375 P CB 0.071 31.925 31.700 0.258 0.000 1.870 376 S N -0.348 115.430 115.700 0.130 0.000 2.618 376 S HA 0.384 4.854 4.470 -0.000 0.000 0.277 376 S C 0.979 175.425 174.600 -0.257 0.000 1.138 376 S CA -0.608 57.641 58.200 0.081 0.000 0.844 376 S CB 1.253 64.499 63.200 0.078 0.000 1.127 376 S HN -0.011 nan 8.310 nan 0.000 0.474 377 S N 0.348 115.828 115.700 -0.366 0.000 2.469 377 S HA -0.089 4.381 4.470 -0.000 0.000 0.238 377 S C 1.470 175.898 174.600 -0.286 0.000 0.998 377 S CA 1.414 59.367 58.200 -0.412 0.000 0.957 377 S CB -0.390 62.587 63.200 -0.371 0.000 0.764 377 S HN 0.802 nan 8.310 nan 0.000 0.514 378 E N 1.041 121.127 120.200 -0.190 0.000 2.030 378 E HA -0.012 4.338 4.350 -0.000 0.000 0.189 378 E C 2.345 178.850 176.600 -0.159 0.000 0.974 378 E CA 0.726 57.043 56.400 -0.139 0.000 0.807 378 E CB -0.474 29.182 29.700 -0.074 0.000 0.771 378 E HN 0.452 nan 8.360 nan 0.000 0.451 379 G N 1.264 109.980 108.800 -0.139 0.000 2.442 379 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.219 379 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.219 379 G C 1.459 176.215 174.900 -0.240 0.000 1.141 379 G CA 0.630 45.651 45.100 -0.132 0.000 0.763 379 G HN 0.176 nan 8.290 nan 0.000 0.554 380 L N 1.056 122.041 121.223 -0.397 0.000 2.056 380 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 380 L C 2.955 179.317 176.870 -0.846 0.000 1.078 380 L CA 1.974 56.382 54.840 -0.720 0.000 0.749 380 L CB -0.672 40.743 42.059 -1.073 0.000 0.901 380 L HN 0.491 nan 8.230 nan 0.000 0.433 381 R N -1.429 118.712 120.500 -0.598 0.000 2.236 381 R HA -0.023 4.317 4.340 -0.000 0.000 0.208 381 R C 1.457 177.692 176.300 -0.109 0.000 1.036 381 R CA 1.130 57.085 56.100 -0.242 0.000 1.001 381 R CB -0.317 29.946 30.300 -0.061 0.000 0.896 381 R HN 0.327 nan 8.270 nan 0.000 0.464 382 N N 0.935 119.557 118.700 -0.129 0.000 2.402 382 N HA 0.046 4.786 4.740 -0.000 0.000 0.174 382 N C 1.495 177.007 175.510 0.003 0.000 1.027 382 N CA 1.161 54.186 53.050 -0.041 0.000 0.891 382 N CB 0.252 38.724 38.487 -0.026 0.000 1.016 382 N HN 0.341 nan 8.380 nan 0.000 0.439 383 A N 0.631 123.423 122.820 -0.047 0.000 2.016 383 A HA 0.170 4.490 4.320 -0.000 0.000 0.217 383 A C 1.152 178.742 177.584 0.010 0.000 1.162 383 A CA 0.603 52.653 52.037 0.020 0.000 0.662 383 A CB -0.042 18.814 19.000 -0.240 0.000 0.812 383 A HN 0.196 nan 8.150 nan 0.000 0.450 384 I N 1.097 121.618 120.570 -0.082 0.000 2.956 384 I HA 0.194 4.364 4.170 -0.000 0.000 0.311 384 I C -2.662 173.480 176.117 0.042 0.000 1.436 384 I CA -1.839 59.434 61.300 -0.045 0.000 0.872 384 I CB 1.181 39.060 38.000 -0.202 0.000 2.099 384 I HN 0.049 nan 8.210 nan 0.000 0.624 385 P HA 0.147 nan 4.420 nan 0.000 0.270 385 P C -2.191 175.169 177.300 0.099 0.000 1.223 385 P CA -1.006 62.140 63.100 0.076 0.000 0.785 385 P CB 0.520 32.241 31.700 0.035 0.000 0.923 386 P HA -0.187 nan 4.420 nan 0.000 0.216 386 P C 1.499 178.878 177.300 0.132 0.000 1.150 386 P CA 1.604 64.824 63.100 0.200 0.000 0.843 386 P CB -0.189 31.689 31.700 0.296 0.000 0.787 387 E N -0.121 120.057 120.200 -0.036 0.000 2.333 387 E HA -0.171 4.179 4.350 -0.000 0.000 0.200 387 E C 1.212 177.478 176.600 -0.558 0.000 1.010 387 E CA 1.427 57.511 56.400 -0.528 0.000 0.841 387 E CB -0.162 29.316 29.700 -0.370 0.000 0.757 387 E HN 0.286 nan 8.360 nan 0.000 0.508 388 S N -0.987 114.621 115.700 -0.152 0.000 2.603 388 S HA 0.210 4.680 4.470 -0.000 0.000 0.232 388 S C 0.375 175.027 174.600 0.086 0.000 1.016 388 S CA -0.759 57.415 58.200 -0.043 0.000 0.976 388 S CB 0.306 63.516 63.200 0.016 0.000 0.921 388 S HN 0.039 nan 8.310 nan 0.000 0.516 389 R N 1.633 122.209 120.500 0.127 0.000 2.457 389 R HA 0.505 4.845 4.340 -0.000 0.000 0.284 389 R C -0.416 176.005 176.300 0.202 0.000 1.024 389 R CA -0.405 55.808 56.100 0.188 0.000 1.025 389 R CB 0.760 31.148 30.300 0.147 0.000 1.063 389 R HN 0.494 nan 8.270 nan 0.000 0.493 390 Q N 1.680 121.586 119.800 0.177 0.000 2.325 390 Q HA 0.419 4.759 4.340 -0.000 0.000 0.270 390 Q C -1.646 174.399 176.000 0.076 0.000 1.020 390 Q CA -0.662 55.222 55.803 0.135 0.000 0.785 390 Q CB 1.955 30.760 28.738 0.112 0.000 1.259 390 Q HN 0.384 nan 8.270 nan 0.000 0.452 391 V N 3.235 123.178 119.914 0.048 0.000 2.628 391 V HA 0.757 4.876 4.120 -0.000 0.000 0.306 391 V C -0.631 175.430 176.094 -0.055 0.000 1.045 391 V CA -0.324 61.953 62.300 -0.039 0.000 0.905 391 V CB 1.909 33.711 31.823 -0.036 0.000 0.997 391 V HN 0.958 nan 8.190 nan 0.000 0.436 392 S N 3.629 119.214 115.700 -0.192 0.000 2.564 392 S HA 0.843 5.313 4.470 -0.000 0.000 0.274 392 S C -1.310 173.099 174.600 -0.319 0.000 1.124 392 S CA -0.654 57.487 58.200 -0.099 0.000 0.869 392 S CB 1.819 65.004 63.200 -0.024 0.000 1.105 392 S HN 0.298 nan 8.310 nan 0.000 0.472 393 F N 0.466 120.413 119.950 -0.004 0.000 2.561 393 F HA 0.882 5.409 4.527 -0.000 0.000 0.321 393 F C 0.477 176.274 175.800 -0.005 0.000 1.065 393 F CA -0.487 57.501 58.000 -0.019 0.000 0.934 393 F CB 2.373 41.361 39.000 -0.020 0.000 1.215 393 F HN 1.041 nan 8.300 nan 0.000 0.471 394 A N 2.314 125.229 122.820 0.157 0.000 2.498 394 A HA 0.847 5.166 4.320 -0.000 0.000 0.298 394 A C -1.664 175.962 177.584 0.069 0.000 1.075 394 A CA -0.639 51.461 52.037 0.105 0.000 0.714 394 A CB 1.360 20.397 19.000 0.062 0.000 1.299 394 A HN 0.513 nan 8.150 nan 0.000 0.407 395 I N 2.205 122.802 120.570 0.045 0.000 2.412 395 I HA 0.412 4.582 4.170 -0.000 0.000 0.296 395 I C -0.684 175.456 176.117 0.038 0.000 0.987 395 I CA -0.600 60.713 61.300 0.022 0.000 1.180 395 I CB 1.343 39.350 38.000 0.012 0.000 1.340 395 I HN 0.357 nan 8.210 nan 0.000 0.455 396 I N 4.211 124.808 120.570 0.044 0.000 2.382 396 I HA 0.303 4.473 4.170 -0.000 0.000 0.286 396 I C 0.231 176.369 176.117 0.036 0.000 1.002 396 I CA -0.391 60.928 61.300 0.031 0.000 1.135 396 I CB 1.342 39.354 38.000 0.019 0.000 1.288 396 I HN 0.514 nan 8.210 nan 0.000 0.448 397 S N 7.966 123.677 115.700 0.017 0.000 2.482 397 S HA 0.722 5.192 4.470 -0.000 0.000 0.303 397 S C -2.496 172.083 174.600 -0.035 0.000 1.091 397 S CA -1.244 56.954 58.200 -0.003 0.000 1.057 397 S CB 2.138 65.340 63.200 0.003 0.000 1.031 397 S HN 0.244 nan 8.310 nan 0.000 0.485 398 P HA 0.347 nan 4.420 nan 0.000 0.321 398 P C -0.675 176.578 177.300 -0.079 0.000 1.338 398 P CA 0.032 63.083 63.100 -0.083 0.000 0.764 398 P CB 0.348 31.968 31.700 -0.133 0.000 1.641 399 D N 0.000 120.347 120.400 -0.089 0.000 6.856 399 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 399 D CA 0.000 53.958 54.000 -0.070 0.000 0.868 399 D CB 0.000 40.773 40.800 -0.046 0.000 0.688 399 D HN 0.000 nan 8.370 nan 0.000 0.683