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 3lyc_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXXGDG NITTENIPVS EYDCLELEGG DATA SEQUENCE GXVVNYTQSD APEGLEIKTD RNIFEKYEFN VENHKLKIRP KKEFRKHXNF DATA SEQUENCE RPTEFXVTAN SRNLKKLAAA GSTHVNINSP LQAEEFEAGL AGSGIIQFHD DATA SEQUENCE TASFTNLKIE IAGSGDFVGH KVYCEELNGD XAGSNTIVLG GTVGIAEFSI DATA SEQUENCE AGSGTVRAFD CTXDELECKI AGSGDIEAFV VNKIKAEIAG SGSVKYKGDP DATA SEQUENCE QDIQKKVXGS GKIEKVE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 0 G C 0.000 174.918 174.900 0.031 0.000 0.946 0 G CA 0.000 45.119 45.100 0.032 0.000 0.502 28 D N -1.005 119.396 120.400 0.002 0.000 2.655 28 D HA 1.005 5.644 4.640 -0.001 0.000 0.229 28 D C 0.276 176.575 176.300 -0.002 0.000 1.229 28 D CA 0.127 54.126 54.000 -0.003 0.000 0.807 28 D CB 1.864 42.666 40.800 0.003 0.000 1.514 28 D HN 1.658 nan 8.370 nan 0.000 0.444 29 G N -1.902 106.896 108.800 -0.003 0.000 2.753 29 G HA2 0.741 4.701 3.960 -0.001 0.000 0.303 29 G HA3 0.741 4.701 3.960 -0.001 0.000 0.303 29 G C -0.181 174.722 174.900 0.006 0.000 1.242 29 G CA 0.452 45.554 45.100 0.003 0.000 0.810 29 G HN 1.338 nan 8.290 nan 0.000 0.515 30 N N 0.294 118.999 118.700 0.009 0.000 2.452 30 N HA 0.433 5.173 4.740 -0.001 0.000 0.266 30 N C 0.304 175.828 175.510 0.023 0.000 1.175 30 N CA -0.269 52.788 53.050 0.010 0.000 0.945 30 N CB 0.230 38.720 38.487 0.004 0.000 1.063 30 N HN 0.476 nan 8.380 nan 0.000 0.472 31 I N 1.984 122.567 120.570 0.021 0.000 2.581 31 I HA 0.276 4.446 4.170 -0.001 0.000 0.285 31 I C 1.305 177.450 176.117 0.046 0.000 1.129 31 I CA 0.223 61.544 61.300 0.035 0.000 1.397 31 I CB -0.686 37.326 38.000 0.021 0.000 1.399 31 I HN 0.769 nan 8.210 nan 0.000 0.537 32 T N 4.392 119.004 114.554 0.097 0.000 2.824 32 T HA 0.569 4.919 4.350 -0.001 0.000 0.282 32 T C 0.222 174.983 174.700 0.101 0.000 0.993 32 T CA -0.582 61.547 62.100 0.050 0.000 0.967 32 T CB 0.737 69.578 68.868 -0.046 0.000 0.960 32 T HN 0.452 nan 8.240 nan 0.000 0.441 33 T N 2.884 117.454 114.554 0.026 0.000 2.744 33 T HA 0.600 4.950 4.350 -0.001 0.000 0.291 33 T C -0.342 174.331 174.700 -0.045 0.000 0.957 33 T CA -0.405 61.718 62.100 0.039 0.000 1.002 33 T CB 0.692 69.573 68.868 0.022 0.000 0.919 33 T HN 0.544 nan 8.240 nan 0.000 0.468 34 E N 2.469 122.644 120.200 -0.042 0.000 2.263 34 E HA 0.312 4.662 4.350 -0.001 0.000 0.268 34 E C -0.654 175.901 176.600 -0.075 0.000 0.884 34 E CA -1.075 55.238 56.400 -0.145 0.000 0.766 34 E CB 1.997 31.459 29.700 -0.397 0.000 1.196 34 E HN 0.599 nan 8.360 nan 0.000 0.416 35 N N 2.811 121.471 118.700 -0.067 0.000 2.408 35 N HA 0.130 4.869 4.740 -0.001 0.000 0.257 35 N C -0.718 174.763 175.510 -0.049 0.000 1.064 35 N CA -0.384 52.641 53.050 -0.041 0.000 0.952 35 N CB 0.231 38.705 38.487 -0.023 0.000 1.093 35 N HN 0.441 nan 8.380 nan 0.000 0.490 36 I N 5.173 125.712 120.570 -0.051 0.000 2.342 36 I HA 0.317 4.486 4.170 -0.001 0.000 0.291 36 I C -2.027 174.097 176.117 0.011 0.000 1.010 36 I CA -2.533 58.743 61.300 -0.040 0.000 1.308 36 I CB 0.796 38.744 38.000 -0.087 0.000 1.400 36 I HN 0.313 nan 8.210 nan 0.000 0.488 37 P HA 0.250 nan 4.420 nan 0.000 0.282 37 P C -0.649 176.691 177.300 0.066 0.000 1.262 37 P CA -0.145 62.980 63.100 0.043 0.000 0.773 37 P CB 0.882 32.602 31.700 0.033 0.000 0.879 38 V N 0.610 120.580 119.914 0.093 0.000 2.962 38 V HA 0.818 4.938 4.120 -0.001 0.000 0.313 38 V C 0.125 176.309 176.094 0.150 0.000 1.099 38 V CA -0.895 61.480 62.300 0.125 0.000 0.971 38 V CB 1.741 33.660 31.823 0.160 0.000 1.028 38 V HN 0.560 nan 8.190 nan 0.000 0.430 39 S N 1.398 117.189 115.700 0.152 0.000 2.666 39 S HA 0.754 5.224 4.470 -0.001 0.000 0.279 39 S C 0.402 175.136 174.600 0.223 0.000 1.149 39 S CA 0.174 58.459 58.200 0.142 0.000 1.020 39 S CB 0.627 63.876 63.200 0.082 0.000 1.127 39 S HN 1.925 nan 8.310 nan 0.000 0.537 40 E N 0.006 120.311 120.200 0.175 0.000 2.417 40 E HA 0.415 4.765 4.350 -0.001 0.000 0.261 40 E C -0.587 176.200 176.600 0.312 0.000 1.000 40 E CA -0.345 56.165 56.400 0.183 0.000 0.919 40 E CB -0.755 29.047 29.700 0.170 0.000 0.955 40 E HN 0.869 nan 8.360 nan 0.000 0.455 41 Y N -0.612 119.796 120.300 0.179 0.000 2.504 41 Y HA 0.604 5.153 4.550 -0.001 0.000 0.344 41 Y C -0.109 175.887 175.900 0.161 0.000 1.023 41 Y CA -1.340 56.872 58.100 0.186 0.000 1.020 41 Y CB 2.264 40.810 38.460 0.143 0.000 1.282 41 Y HN 0.331 nan 8.280 nan 0.000 0.454 42 D N 0.206 120.744 120.400 0.230 0.000 2.469 42 D HA 0.224 4.864 4.640 -0.001 0.000 0.213 42 D C -0.459 175.934 176.300 0.156 0.000 1.135 42 D CA 0.048 54.121 54.000 0.122 0.000 0.834 42 D CB -0.095 40.736 40.800 0.053 0.000 1.009 42 D HN 0.454 nan 8.370 nan 0.000 0.507 43 C N 0.417 119.862 119.300 0.241 0.000 2.634 43 C HA 0.732 5.191 4.460 -0.001 0.000 0.313 43 C C -1.015 174.080 174.990 0.174 0.000 1.198 43 C CA -0.916 58.181 59.018 0.132 0.000 1.605 43 C CB 1.401 29.181 27.740 0.067 0.000 2.196 43 C HN 0.338 nan 8.230 nan 0.000 0.486 44 L N 2.817 124.082 121.223 0.070 0.000 2.471 44 L HA 0.450 4.790 4.340 -0.001 0.000 0.263 44 L C -0.560 176.312 176.870 0.002 0.000 0.985 44 L CA 0.274 55.139 54.840 0.042 0.000 0.868 44 L CB 0.701 42.796 42.059 0.060 0.000 1.203 44 L HN 0.713 nan 8.230 nan 0.000 0.429 45 E N 5.788 125.985 120.200 -0.006 0.000 2.109 45 E HA 0.507 4.857 4.350 -0.001 0.000 0.278 45 E C -1.172 175.426 176.600 -0.004 0.000 0.954 45 E CA -0.435 55.959 56.400 -0.010 0.000 0.779 45 E CB 1.566 31.259 29.700 -0.012 0.000 1.093 45 E HN 0.484 nan 8.360 nan 0.000 0.401 46 L N 2.801 124.023 121.223 -0.002 0.000 2.329 46 L HA 0.498 4.838 4.340 -0.001 0.000 0.279 46 L C -0.142 176.730 176.870 0.003 0.000 1.014 46 L CA -0.567 54.273 54.840 0.001 0.000 0.814 46 L CB 1.648 43.701 42.059 -0.011 0.000 1.257 46 L HN 0.541 nan 8.230 nan 0.000 0.424 47 E N 2.396 122.613 120.200 0.027 0.000 2.317 47 E HA 0.641 4.991 4.350 -0.001 0.000 0.270 47 E C -1.126 175.545 176.600 0.118 0.000 0.899 47 E CA -0.341 56.083 56.400 0.040 0.000 0.814 47 E CB 1.927 31.637 29.700 0.017 0.000 1.296 47 E HN 0.778 nan 8.360 nan 0.000 0.404 48 G N 1.752 110.608 108.800 0.095 0.000 2.490 48 G HA2 0.624 4.584 3.960 -0.001 0.000 0.308 48 G HA3 0.624 4.584 3.960 -0.001 0.000 0.308 48 G C -1.078 173.887 174.900 0.108 0.000 1.286 48 G CA -0.280 44.939 45.100 0.198 0.000 0.825 48 G HN 0.502 nan 8.290 nan 0.000 0.479 49 G N -1.127 107.763 108.800 0.149 0.000 2.666 49 G HA2 0.794 4.754 3.960 -0.001 0.000 0.303 49 G HA3 0.794 4.754 3.960 -0.001 0.000 0.303 49 G C 0.462 175.411 174.900 0.083 0.000 1.412 49 G CA 0.742 45.905 45.100 0.106 0.000 0.979 49 G HN 2.138 nan 8.290 nan 0.000 0.507 53 V N 4.267 124.208 119.914 0.046 0.000 2.407 53 V HA 0.548 4.668 4.120 -0.001 0.000 0.291 53 V C -0.414 175.772 176.094 0.153 0.000 1.018 53 V CA -0.710 61.643 62.300 0.088 0.000 0.842 53 V CB 2.032 33.911 31.823 0.093 0.000 0.996 53 V HN 0.843 nan 8.190 nan 0.000 0.426 54 N N 4.043 122.828 118.700 0.142 0.000 2.501 54 N HA 0.339 5.079 4.740 -0.001 0.000 0.245 54 N C -1.112 174.524 175.510 0.210 0.000 0.974 54 N CA -0.221 52.922 53.050 0.155 0.000 0.941 54 N CB 1.711 40.246 38.487 0.080 0.000 1.122 54 N HN 0.770 nan 8.380 nan 0.000 0.507 55 Y N 1.632 122.011 120.300 0.132 0.000 2.446 55 Y HA 0.560 5.110 4.550 -0.001 0.000 0.338 55 Y C -0.200 175.773 175.900 0.121 0.000 1.055 55 Y CA -0.539 57.647 58.100 0.142 0.000 1.101 55 Y CB 1.363 39.934 38.460 0.184 0.000 1.221 55 Y HN 0.408 nan 8.280 nan 0.000 0.460 56 T N 2.855 116.962 114.554 -0.745 0.000 2.933 56 T HA 0.274 4.623 4.350 -0.001 0.000 0.305 56 T C -1.357 172.881 174.700 -0.769 0.000 1.092 56 T CA -1.047 60.739 62.100 -0.523 0.000 1.008 56 T CB 1.641 70.378 68.868 -0.219 0.000 1.102 56 T HN 0.771 nan 8.240 nan 0.000 0.469 57 Q N 2.232 121.822 119.800 -0.351 0.000 2.360 57 Q HA 0.571 4.911 4.340 -0.001 0.000 0.254 57 Q C -0.552 175.380 176.000 -0.114 0.000 0.975 57 Q CA -0.475 55.226 55.803 -0.170 0.000 0.912 57 Q CB 0.575 29.334 28.738 0.035 0.000 1.212 57 Q HN 0.928 nan 8.270 nan 0.000 0.452 58 S N 1.660 117.293 115.700 -0.111 0.000 2.632 58 S HA 0.231 4.701 4.470 -0.001 0.000 0.289 58 S C 0.054 174.622 174.600 -0.052 0.000 1.115 58 S CA -0.801 57.355 58.200 -0.074 0.000 0.889 58 S CB 1.546 64.700 63.200 -0.077 0.000 1.116 58 S HN 0.649 nan 8.310 nan 0.000 0.486 59 D N 0.777 121.154 120.400 -0.038 0.000 2.363 59 D HA 0.229 4.869 4.640 -0.001 0.000 0.220 59 D C 0.848 177.134 176.300 -0.024 0.000 0.994 59 D CA 0.375 54.359 54.000 -0.028 0.000 0.890 59 D CB -0.230 40.557 40.800 -0.022 0.000 0.906 59 D HN 0.804 nan 8.370 nan 0.000 0.530 60 A N 0.725 123.528 122.820 -0.028 0.000 2.366 60 A HA 0.458 4.778 4.320 -0.001 0.000 0.249 60 A C -2.215 175.359 177.584 -0.016 0.000 1.084 60 A CA -0.992 51.033 52.037 -0.019 0.000 0.794 60 A CB -0.139 18.849 19.000 -0.020 0.000 1.034 60 A HN 0.068 nan 8.150 nan 0.000 0.491 61 P HA 0.177 nan 4.420 nan 0.000 0.266 61 P C -0.528 176.783 177.300 0.019 0.000 1.195 61 P CA 0.117 63.223 63.100 0.010 0.000 0.768 61 P CB 0.259 31.971 31.700 0.019 0.000 0.838 62 E N 0.859 121.077 120.200 0.029 0.000 2.529 62 E HA 0.339 4.688 4.350 -0.001 0.000 0.259 62 E C 0.846 177.521 176.600 0.125 0.000 0.966 62 E CA 1.077 57.522 56.400 0.074 0.000 0.937 62 E CB -0.122 29.647 29.700 0.115 0.000 0.923 62 E HN 0.554 nan 8.360 nan 0.000 0.468 63 G N 1.304 110.192 108.800 0.146 0.000 2.642 63 G HA2 0.671 4.631 3.960 -0.001 0.000 0.293 63 G HA3 0.671 4.631 3.960 -0.001 0.000 0.293 63 G C -1.769 173.221 174.900 0.150 0.000 1.341 63 G CA -0.630 44.542 45.100 0.119 0.000 0.916 63 G HN 0.351 nan 8.290 nan 0.000 0.474 64 L N -0.248 121.035 121.223 0.099 0.000 2.565 64 L HA 0.725 5.065 4.340 -0.001 0.000 0.261 64 L C -1.104 175.786 176.870 0.033 0.000 0.932 64 L CA -0.592 54.297 54.840 0.083 0.000 0.878 64 L CB 2.305 44.410 42.059 0.077 0.000 1.333 64 L HN 0.691 nan 8.230 nan 0.000 0.409 65 E N 5.055 125.274 120.200 0.033 0.000 2.263 65 E HA 0.551 4.901 4.350 -0.001 0.000 0.268 65 E C -1.700 174.916 176.600 0.026 0.000 0.884 65 E CA -0.699 55.711 56.400 0.017 0.000 0.766 65 E CB 1.577 31.293 29.700 0.026 0.000 1.196 65 E HN 0.544 nan 8.360 nan 0.000 0.416 66 I N 3.720 124.305 120.570 0.024 0.000 2.441 66 I HA 0.359 4.529 4.170 -0.001 0.000 0.295 66 I C -0.293 175.913 176.117 0.148 0.000 0.994 66 I CA -0.660 60.666 61.300 0.045 0.000 1.144 66 I CB 1.499 39.428 38.000 -0.118 0.000 1.314 66 I HN 0.542 nan 8.210 nan 0.000 0.445 67 K N 4.166 124.611 120.400 0.075 0.000 2.621 67 K HA 0.531 4.851 4.320 -0.001 0.000 0.233 67 K C -0.894 175.689 176.600 -0.027 0.000 0.972 67 K CA -0.072 56.262 56.287 0.079 0.000 0.988 67 K CB 1.316 33.855 32.500 0.065 0.000 1.187 67 K HN 0.831 nan 8.250 nan 0.000 0.471 68 T N 1.255 115.736 114.554 -0.122 0.000 2.681 68 T HA 0.266 4.616 4.350 -0.001 0.000 0.296 68 T C -1.514 173.107 174.700 -0.131 0.000 1.157 68 T CA -0.643 61.270 62.100 -0.312 0.000 1.025 68 T CB 1.003 69.309 68.868 -0.935 0.000 1.441 68 T HN 0.448 nan 8.240 nan 0.000 0.504 69 D N 1.327 121.622 120.400 -0.174 0.000 2.389 69 D HA 0.421 5.061 4.640 -0.001 0.000 0.247 69 D C 1.489 177.814 176.300 0.041 0.000 1.128 69 D CA 0.228 54.200 54.000 -0.046 0.000 0.884 69 D CB 0.772 41.534 40.800 -0.064 0.000 1.194 69 D HN 0.663 nan 8.370 nan 0.000 0.441 70 R N 2.515 123.089 120.500 0.124 0.000 2.211 70 R HA -0.236 4.103 4.340 -0.001 0.000 0.240 70 R C 1.607 177.961 176.300 0.090 0.000 1.144 70 R CA 1.715 57.916 56.100 0.168 0.000 0.992 70 R CB -1.347 28.989 30.300 0.060 0.000 0.869 70 R HN 0.454 nan 8.270 nan 0.000 0.462 71 N N 0.045 118.752 118.700 0.011 0.000 2.309 71 N HA -0.049 4.691 4.740 -0.001 0.000 0.182 71 N C 1.322 176.784 175.510 -0.081 0.000 1.018 71 N CA 1.454 54.480 53.050 -0.039 0.000 0.876 71 N CB -0.057 38.407 38.487 -0.038 0.000 0.972 71 N HN 0.453 nan 8.380 nan 0.000 0.434 72 I N -0.650 119.851 120.570 -0.115 0.000 2.494 72 I HA 0.003 4.173 4.170 -0.001 0.000 0.250 72 I C 1.554 177.615 176.117 -0.092 0.000 1.112 72 I CA 0.361 61.553 61.300 -0.180 0.000 1.438 72 I CB -0.526 37.164 38.000 -0.517 0.000 1.111 72 I HN -0.051 nan 8.210 nan 0.000 0.431 73 F N 1.683 121.590 119.950 -0.071 0.000 2.115 73 F HA -0.302 4.224 4.527 -0.000 0.000 0.300 73 F C 2.817 178.660 175.800 0.071 0.000 1.092 73 F CA 2.149 60.186 58.000 0.063 0.000 1.245 73 F CB -1.158 37.846 39.000 0.005 0.000 0.995 73 F HN 0.226 nan 8.300 nan 0.000 0.481 74 E N 0.338 120.623 120.200 0.142 0.000 2.153 74 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 74 E C 1.974 178.454 176.600 -0.200 0.000 0.988 74 E CA 1.686 58.071 56.400 -0.024 0.000 0.811 74 E CB -0.833 28.782 29.700 -0.142 0.000 0.746 74 E HN 0.507 nan 8.360 nan 0.000 0.466 75 K N -1.752 118.483 120.400 -0.275 0.000 2.314 75 K HA 0.149 4.469 4.320 -0.001 0.000 0.198 75 K C -0.184 176.326 176.600 -0.150 0.000 1.045 75 K CA 0.029 56.085 56.287 -0.384 0.000 0.988 75 K CB 0.201 32.484 32.500 -0.362 0.000 0.783 75 K HN 0.410 nan 8.250 nan 0.000 0.484 76 Y N 1.542 121.767 120.300 -0.125 0.000 2.453 76 Y HA 0.123 4.673 4.550 -0.001 0.000 0.326 76 Y C 0.082 175.792 175.900 -0.316 0.000 1.186 76 Y CA -1.063 56.887 58.100 -0.250 0.000 1.200 76 Y CB 1.263 39.491 38.460 -0.386 0.000 1.247 76 Y HN -0.002 nan 8.280 nan 0.000 0.482 77 E N 1.334 121.325 120.200 -0.348 0.000 2.238 77 E HA 0.522 4.872 4.350 -0.001 0.000 0.267 77 E C -1.960 174.349 176.600 -0.487 0.000 0.887 77 E CA -0.764 55.486 56.400 -0.249 0.000 0.769 77 E CB 1.497 31.149 29.700 -0.079 0.000 1.187 77 E HN 0.424 nan 8.360 nan 0.000 0.416 78 F N 2.180 122.204 119.950 0.124 0.000 2.550 78 F HA 0.385 4.912 4.527 -0.000 0.000 0.348 78 F C -0.456 175.372 175.800 0.047 0.000 1.219 78 F CA -0.900 57.155 58.000 0.091 0.000 1.203 78 F CB 0.572 39.638 39.000 0.109 0.000 1.436 78 F HN 0.285 nan 8.300 nan 0.000 0.541 79 N N 0.613 119.387 118.700 0.123 0.000 2.430 79 N HA 0.542 5.281 4.740 -0.001 0.000 0.298 79 N C -0.856 174.673 175.510 0.032 0.000 1.130 79 N CA -0.644 52.452 53.050 0.075 0.000 0.894 79 N CB 2.728 41.242 38.487 0.045 0.000 1.209 79 N HN 0.042 nan 8.380 nan 0.000 0.503 80 V N 0.865 120.794 119.914 0.025 0.000 2.294 80 V HA 0.236 4.356 4.120 -0.001 0.000 0.272 80 V C 0.076 176.168 176.094 -0.002 0.000 1.027 80 V CA -0.538 61.767 62.300 0.009 0.000 0.823 80 V CB 0.530 32.375 31.823 0.037 0.000 1.030 80 V HN 0.609 nan 8.190 nan 0.000 0.457 81 E N 4.680 124.880 120.200 0.000 0.000 2.129 81 E HA 0.367 4.716 4.350 -0.001 0.000 0.268 81 E C -0.112 176.488 176.600 0.000 0.000 0.900 81 E CA -0.552 55.844 56.400 -0.007 0.000 0.755 81 E CB 0.525 30.226 29.700 0.001 0.000 1.117 81 E HN 0.647 nan 8.360 nan 0.000 0.410 82 N N 4.653 123.332 118.700 -0.035 0.000 2.727 82 N HA -0.235 4.505 4.740 -0.001 0.000 0.249 82 N C -0.741 174.844 175.510 0.124 0.000 1.048 82 N CA 1.453 54.512 53.050 0.015 0.000 0.714 82 N CB -1.519 37.008 38.487 0.066 0.000 0.959 82 N HN 0.806 nan 8.380 nan 0.000 0.544 83 H N -3.554 115.566 119.070 0.082 0.000 3.080 83 H HA -0.176 4.380 4.556 -0.000 0.000 0.254 83 H C -0.346 175.072 175.328 0.150 0.000 1.179 83 H CA 1.400 57.523 56.048 0.124 0.000 1.144 83 H CB -1.376 28.443 29.762 0.095 0.000 1.261 83 H HN 0.500 nan 8.280 nan 0.000 0.333 84 K N 1.023 121.520 120.400 0.161 0.000 2.425 84 K HA 0.350 4.669 4.320 -0.001 0.000 0.259 84 K C -0.071 176.548 176.600 0.033 0.000 0.978 84 K CA -0.941 55.412 56.287 0.111 0.000 0.883 84 K CB 2.117 34.656 32.500 0.064 0.000 1.110 84 K HN -0.099 nan 8.250 nan 0.000 0.436 85 L N 4.059 125.253 121.223 -0.049 0.000 2.385 85 L HA 0.117 4.457 4.340 -0.001 0.000 0.281 85 L C -0.765 176.054 176.870 -0.084 0.000 1.106 85 L CA 0.447 55.169 54.840 -0.198 0.000 0.856 85 L CB -0.106 41.566 42.059 -0.644 0.000 1.186 85 L HN 0.405 nan 8.230 nan 0.000 0.453 86 K N 7.184 127.563 120.400 -0.036 0.000 2.316 86 K HA 0.466 4.786 4.320 -0.001 0.000 0.267 86 K C -0.931 175.663 176.600 -0.010 0.000 1.025 86 K CA -0.286 55.991 56.287 -0.017 0.000 0.896 86 K CB 1.260 33.751 32.500 -0.016 0.000 1.124 86 K HN 0.567 nan 8.250 nan 0.000 0.451 87 I N 5.542 126.115 120.570 0.004 0.000 2.371 87 I HA 0.316 4.485 4.170 -0.001 0.000 0.282 87 I C -0.036 176.112 176.117 0.050 0.000 1.031 87 I CA -0.533 60.770 61.300 0.005 0.000 1.180 87 I CB 0.492 38.553 38.000 0.101 0.000 1.336 87 I HN 0.592 nan 8.210 nan 0.000 0.467 88 R N 5.246 125.752 120.500 0.010 0.000 2.733 88 R HA 0.651 4.990 4.340 -0.001 0.000 0.272 88 R C -3.320 172.758 176.300 -0.370 0.000 1.029 88 R CA -1.971 54.106 56.100 -0.038 0.000 0.888 88 R CB 1.095 31.352 30.300 -0.071 0.000 1.251 88 R HN -0.005 nan 8.270 nan 0.000 0.464 89 P HA 0.082 nan 4.420 nan 0.000 0.272 89 P C -0.893 176.208 177.300 -0.332 0.000 1.223 89 P CA -0.275 62.332 63.100 -0.822 0.000 0.784 89 P CB 0.500 31.837 31.700 -0.605 0.000 0.923 90 K N 1.673 121.957 120.400 -0.194 0.000 2.355 90 K HA 0.010 4.330 4.320 -0.001 0.000 0.270 90 K C 1.340 177.931 176.600 -0.016 0.000 1.003 90 K CA -0.014 56.254 56.287 -0.031 0.000 0.957 90 K CB 0.410 32.987 32.500 0.129 0.000 0.939 90 K HN 0.387 nan 8.250 nan 0.000 0.482 91 K N 1.881 122.261 120.400 -0.034 0.000 2.283 91 K HA -0.152 4.168 4.320 -0.001 0.000 0.202 91 K C 0.563 177.126 176.600 -0.063 0.000 1.048 91 K CA 1.390 57.652 56.287 -0.042 0.000 0.948 91 K CB 0.279 32.753 32.500 -0.043 0.000 0.742 91 K HN 0.415 nan 8.250 nan 0.000 0.458 92 E N -0.891 119.238 120.200 -0.119 0.000 2.482 92 E HA -0.058 4.292 4.350 -0.001 0.000 0.196 92 E C 0.162 176.467 176.600 -0.492 0.000 1.047 92 E CA 0.626 56.844 56.400 -0.302 0.000 0.869 92 E CB 0.159 29.605 29.700 -0.424 0.000 0.836 92 E HN 0.248 nan 8.360 nan 0.000 0.520 93 F N -0.920 118.985 119.950 -0.076 0.000 2.729 93 F HA 0.295 4.821 4.527 -0.001 0.000 0.315 93 F C 1.358 177.172 175.800 0.023 0.000 1.102 93 F CA -0.388 57.554 58.000 -0.097 0.000 1.204 93 F CB 0.462 39.336 39.000 -0.210 0.000 1.052 93 F HN -0.146 nan 8.300 nan 0.000 0.551 94 R N 0.496 121.075 120.500 0.131 0.000 2.285 94 R HA -0.038 4.301 4.340 -0.001 0.000 0.213 94 R C 0.889 177.251 176.300 0.103 0.000 1.068 94 R CA 0.877 57.024 56.100 0.079 0.000 1.004 94 R CB -0.127 30.184 30.300 0.019 0.000 0.873 94 R HN 0.213 nan 8.270 nan 0.000 0.467 95 K N -0.267 120.228 120.400 0.159 0.000 2.498 95 K HA 0.128 4.448 4.320 -0.001 0.000 0.207 95 K C -0.554 176.086 176.600 0.067 0.000 1.033 95 K CA -0.053 56.288 56.287 0.089 0.000 1.138 95 K CB 0.535 33.051 32.500 0.027 0.000 0.860 95 K HN 0.134 nan 8.250 nan 0.000 0.490 99 F N -0.854 119.146 119.950 0.084 0.000 2.183 99 F HA 0.471 4.997 4.527 -0.001 0.000 0.318 99 F C 0.521 176.366 175.800 0.075 0.000 1.287 99 F CA 0.256 58.298 58.000 0.069 0.000 0.912 99 F CB -1.459 37.574 39.000 0.056 0.000 4.135 99 F HN 2.026 nan 8.300 nan 0.000 0.138 100 R N 3.317 123.854 120.500 0.061 0.000 2.401 100 R HA 0.684 5.024 4.340 -0.001 0.000 0.299 100 R C -1.768 174.563 176.300 0.052 0.000 1.064 100 R CA -0.652 55.486 56.100 0.063 0.000 1.000 100 R CB -0.200 30.130 30.300 0.050 0.000 0.973 100 R HN 1.552 nan 8.270 nan 0.000 0.438 101 P HA 0.388 nan 4.420 nan 0.000 0.284 101 P C -0.024 177.294 177.300 0.030 0.000 1.287 101 P CA -0.293 62.824 63.100 0.030 0.000 0.824 101 P CB 1.489 33.202 31.700 0.021 0.000 1.180 102 T N -1.194 113.366 114.554 0.010 0.000 2.894 102 T HA 0.053 4.402 4.350 -0.001 0.000 0.258 102 T C 0.343 175.057 174.700 0.023 0.000 1.043 102 T CA 1.125 63.234 62.100 0.015 0.000 1.141 102 T CB -0.075 68.796 68.868 0.005 0.000 0.873 102 T HN 0.504 nan 8.240 nan 0.000 0.449 103 E N -0.743 119.469 120.200 0.020 0.000 2.413 103 E HA 0.637 4.987 4.350 -0.001 0.000 0.277 103 E C -1.630 175.023 176.600 0.088 0.000 0.958 103 E CA -0.774 55.654 56.400 0.046 0.000 0.779 103 E CB 2.620 32.334 29.700 0.024 0.000 1.278 103 E HN 0.020 nan 8.360 nan 0.000 0.456 107 T N 4.356 118.966 114.554 0.094 0.000 2.767 107 T HA 0.880 5.229 4.350 -0.001 0.000 0.284 107 T C 0.112 174.879 174.700 0.111 0.000 0.973 107 T CA 0.280 62.436 62.100 0.093 0.000 0.996 107 T CB 1.685 70.589 68.868 0.060 0.000 0.927 107 T HN 1.199 nan 8.240 nan 0.000 0.456 108 A N 3.779 126.687 122.820 0.147 0.000 2.602 108 A HA 0.891 5.210 4.320 -0.001 0.000 0.290 108 A C -1.320 176.325 177.584 0.102 0.000 1.114 108 A CA -1.041 51.109 52.037 0.189 0.000 0.683 108 A CB 1.590 20.773 19.000 0.305 0.000 1.281 108 A HN 0.806 nan 8.150 nan 0.000 0.416 109 N N -0.550 118.212 118.700 0.104 0.000 2.591 109 N HA 0.725 5.465 4.740 -0.001 0.000 0.263 109 N C -1.154 174.344 175.510 -0.021 0.000 1.308 109 N CA 0.192 53.157 53.050 -0.141 0.000 0.837 109 N CB 1.902 40.300 38.487 -0.147 0.000 1.548 109 N HN 1.450 nan 8.380 nan 0.000 0.493 110 S N -0.470 115.146 115.700 -0.140 0.000 2.565 110 S HA 0.478 4.948 4.470 -0.001 0.000 0.269 110 S C 0.323 174.871 174.600 -0.087 0.000 1.153 110 S CA -0.851 57.250 58.200 -0.164 0.000 0.835 110 S CB 2.536 65.514 63.200 -0.370 0.000 1.122 110 S HN 0.608 nan 8.310 nan 0.000 0.462 111 R N 0.813 121.259 120.500 -0.090 0.000 2.066 111 R HA 0.187 4.527 4.340 -0.001 0.000 0.232 111 R C 0.245 176.548 176.300 0.005 0.000 1.131 111 R CA 1.066 57.143 56.100 -0.038 0.000 0.955 111 R CB -0.160 30.119 30.300 -0.036 0.000 0.851 111 R HN 0.580 nan 8.270 nan 0.000 0.432 112 N N -0.222 118.482 118.700 0.008 0.000 2.380 112 N HA 0.405 5.144 4.740 -0.001 0.000 0.290 112 N C -1.755 173.824 175.510 0.116 0.000 1.236 112 N CA -0.622 52.470 53.050 0.069 0.000 0.780 112 N CB 2.514 41.027 38.487 0.044 0.000 1.438 112 N HN -0.134 nan 8.380 nan 0.000 0.491 113 L N 1.315 122.656 121.223 0.198 0.000 2.614 113 L HA 0.310 4.649 4.340 -0.001 0.000 0.264 113 L C 0.046 177.100 176.870 0.306 0.000 0.940 113 L CA -0.295 54.688 54.840 0.238 0.000 0.903 113 L CB 1.282 43.522 42.059 0.302 0.000 1.306 113 L HN 0.712 nan 8.230 nan 0.000 0.410 114 K N 2.603 123.043 120.400 0.067 0.000 2.402 114 K HA 0.393 4.713 4.320 -0.001 0.000 0.203 114 K C 0.067 176.302 176.600 -0.608 0.000 1.077 114 K CA -0.356 55.878 56.287 -0.089 0.000 1.051 114 K CB 0.960 33.446 32.500 -0.023 0.000 0.907 114 K HN 0.360 nan 8.250 nan 0.000 0.554 115 K N 0.930 120.990 120.400 -0.566 0.000 2.523 115 K HA 0.400 4.719 4.320 -0.001 0.000 0.257 115 K C -2.251 174.117 176.600 -0.386 0.000 0.932 115 K CA -0.982 54.955 56.287 -0.584 0.000 0.812 115 K CB 1.962 34.296 32.500 -0.277 0.000 1.326 115 K HN 0.070 nan 8.250 nan 0.000 0.433 116 L N 2.776 123.810 121.223 -0.314 0.000 2.541 116 L HA 0.671 5.010 4.340 -0.001 0.000 0.266 116 L C -1.852 174.992 176.870 -0.043 0.000 0.966 116 L CA -0.049 54.744 54.840 -0.078 0.000 0.871 116 L CB 1.744 43.870 42.059 0.112 0.000 1.232 116 L HN 0.695 nan 8.230 nan 0.000 0.408 117 A N 4.207 127.008 122.820 -0.032 0.000 2.318 117 A HA 0.991 5.311 4.320 -0.001 0.000 0.317 117 A C -0.817 176.761 177.584 -0.009 0.000 1.159 117 A CA 0.061 52.083 52.037 -0.025 0.000 0.799 117 A CB 1.420 20.399 19.000 -0.036 0.000 1.194 117 A HN 1.227 nan 8.150 nan 0.000 0.479 118 A N 1.498 124.314 122.820 -0.006 0.000 2.359 118 A HA 0.837 5.157 4.320 -0.001 0.000 0.303 118 A C -0.294 177.284 177.584 -0.010 0.000 1.066 118 A CA 0.135 52.169 52.037 -0.006 0.000 0.730 118 A CB 1.188 20.186 19.000 -0.003 0.000 1.211 118 A HN 2.280 nan 8.150 nan 0.000 0.439 119 A N 1.764 124.579 122.820 -0.009 0.000 2.371 119 A HA 0.956 5.276 4.320 -0.001 0.000 0.311 119 A C 0.596 178.179 177.584 -0.001 0.000 1.068 119 A CA 0.277 52.310 52.037 -0.007 0.000 0.744 119 A CB 0.814 19.810 19.000 -0.007 0.000 1.239 119 A HN 2.902 nan 8.150 nan 0.000 0.435 120 G N 0.596 109.396 108.800 -0.001 0.000 2.568 120 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.222 120 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.222 120 G C 0.113 175.014 174.900 0.003 0.000 1.321 120 G CA -0.204 44.900 45.100 0.007 0.000 0.893 120 G HN 1.590 nan 8.290 nan 0.000 0.569 121 S N 1.550 117.257 115.700 0.011 0.000 2.686 121 S HA 0.519 4.988 4.470 -0.001 0.000 0.324 121 S C 0.544 175.139 174.600 -0.008 0.000 1.172 121 S CA 0.802 59.008 58.200 0.010 0.000 1.127 121 S CB -0.279 62.936 63.200 0.024 0.000 1.338 121 S HN 1.547 nan 8.310 nan 0.000 0.547 122 T N 0.268 114.815 114.554 -0.012 0.000 2.991 122 T HA 0.391 4.741 4.350 -0.001 0.000 0.303 122 T C -1.032 173.677 174.700 0.016 0.000 1.015 122 T CA -0.786 61.300 62.100 -0.023 0.000 1.007 122 T CB 0.959 69.801 68.868 -0.043 0.000 1.034 122 T HN 0.535 nan 8.240 nan 0.000 0.446 123 H N 2.269 121.311 119.070 -0.047 0.000 2.581 123 H HA 0.629 5.185 4.556 -0.000 0.000 0.308 123 H C -0.940 174.389 175.328 0.001 0.000 1.040 123 H CA -0.692 55.346 56.048 -0.017 0.000 1.231 123 H CB 0.804 30.563 29.762 -0.005 0.000 1.396 123 H HN 0.577 nan 8.280 nan 0.000 0.467 124 V N 6.118 126.095 119.914 0.104 0.000 2.328 124 V HA 0.178 4.297 4.120 -0.001 0.000 0.278 124 V C -0.246 175.977 176.094 0.215 0.000 1.021 124 V CA -0.917 61.471 62.300 0.148 0.000 0.838 124 V CB 0.926 32.798 31.823 0.083 0.000 0.999 124 V HN 0.823 nan 8.190 nan 0.000 0.447 125 N N 5.141 124.031 118.700 0.317 0.000 2.437 125 N HA 0.419 5.159 4.740 -0.001 0.000 0.259 125 N C -0.707 175.047 175.510 0.406 0.000 0.983 125 N CA -0.526 52.768 53.050 0.406 0.000 0.937 125 N CB 2.114 40.836 38.487 0.390 0.000 1.122 125 N HN 0.404 nan 8.380 nan 0.000 0.499 126 I N 2.868 123.713 120.570 0.459 0.000 2.281 126 I HA 0.121 4.290 4.170 -0.001 0.000 0.293 126 I C 0.877 177.241 176.117 0.412 0.000 1.085 126 I CA -0.218 61.358 61.300 0.459 0.000 1.257 126 I CB 0.003 38.279 38.000 0.461 0.000 1.430 126 I HN 0.236 nan 8.210 nan 0.000 0.489 127 N N 3.502 122.370 118.700 0.280 0.000 2.322 127 N HA 0.004 4.743 4.740 -0.001 0.000 0.194 127 N C 0.547 176.115 175.510 0.096 0.000 1.126 127 N CA 0.067 53.206 53.050 0.148 0.000 0.845 127 N CB 0.626 39.140 38.487 0.044 0.000 0.976 127 N HN 0.641 nan 8.380 nan 0.000 0.475 128 S N -0.749 115.013 115.700 0.103 0.000 2.704 128 S HA 0.686 5.155 4.470 -0.001 0.000 0.296 128 S C -3.092 171.529 174.600 0.036 0.000 1.138 128 S CA -1.485 56.740 58.200 0.042 0.000 0.875 128 S CB 2.166 65.359 63.200 -0.012 0.000 1.151 128 S HN -0.258 nan 8.310 nan 0.000 0.500 129 P HA 0.402 nan 4.420 nan 0.000 0.271 129 P C -1.211 176.047 177.300 -0.071 0.000 1.216 129 P CA -0.290 62.787 63.100 -0.040 0.000 0.776 129 P CB 0.325 31.997 31.700 -0.046 0.000 0.881 130 L N 3.143 124.266 121.223 -0.165 0.000 2.346 130 L HA 0.633 4.973 4.340 -0.001 0.000 0.274 130 L C -0.942 175.731 176.870 -0.328 0.000 1.007 130 L CA -0.272 54.439 54.840 -0.215 0.000 0.818 130 L CB 1.628 43.463 42.059 -0.374 0.000 1.284 130 L HN 0.247 nan 8.230 nan 0.000 0.424 131 Q N 3.392 123.080 119.800 -0.186 0.000 2.295 131 Q HA 0.819 5.159 4.340 -0.001 0.000 0.268 131 Q C -2.146 173.874 176.000 0.034 0.000 1.010 131 Q CA -0.425 55.266 55.803 -0.187 0.000 0.856 131 Q CB 2.279 30.942 28.738 -0.126 0.000 1.349 131 Q HN 0.976 nan 8.270 nan 0.000 0.412 132 A N 1.662 124.564 122.820 0.136 0.000 2.599 132 A HA 0.613 4.933 4.320 -0.001 0.000 0.294 132 A C 0.151 177.904 177.584 0.282 0.000 1.055 132 A CA 0.314 52.515 52.037 0.273 0.000 0.683 132 A CB 0.318 19.591 19.000 0.455 0.000 1.278 132 A HN 0.705 nan 8.150 nan 0.000 0.412 133 E N 0.561 120.874 120.200 0.188 0.000 2.031 133 E HA 0.038 4.388 4.350 -0.001 0.000 0.193 133 E C 0.505 177.211 176.600 0.178 0.000 0.994 133 E CA 1.784 58.273 56.400 0.148 0.000 0.800 133 E CB -0.270 29.483 29.700 0.088 0.000 0.752 133 E HN 0.765 nan 8.360 nan 0.000 0.447 134 E N -1.918 118.379 120.200 0.162 0.000 2.234 134 E HA 0.618 4.968 4.350 -0.001 0.000 0.266 134 E C -1.737 174.940 176.600 0.128 0.000 0.877 134 E CA -0.754 55.715 56.400 0.116 0.000 0.758 134 E CB 2.052 31.776 29.700 0.041 0.000 1.170 134 E HN 0.324 nan 8.360 nan 0.000 0.415 135 F N 1.765 121.625 119.950 -0.151 0.000 2.540 135 F HA 0.324 4.850 4.527 -0.001 0.000 0.317 135 F C -0.775 174.879 175.800 -0.243 0.000 1.104 135 F CA -0.567 57.276 58.000 -0.262 0.000 0.913 135 F CB 1.710 40.297 39.000 -0.690 0.000 1.170 135 F HN 0.353 nan 8.300 nan 0.000 0.450 136 E N 4.205 124.031 120.200 -0.623 0.000 2.185 136 E HA 0.677 5.027 4.350 -0.001 0.000 0.261 136 E C -1.679 174.701 176.600 -0.366 0.000 0.879 136 E CA -0.839 55.348 56.400 -0.356 0.000 0.756 136 E CB 1.430 30.967 29.700 -0.272 0.000 1.152 136 E HN 0.720 nan 8.360 nan 0.000 0.416 137 A N 3.420 126.183 122.820 -0.095 0.000 2.287 137 A HA 0.724 5.044 4.320 -0.001 0.000 0.317 137 A C -0.122 177.434 177.584 -0.047 0.000 1.220 137 A CA -0.242 51.811 52.037 0.027 0.000 0.835 137 A CB 1.357 20.484 19.000 0.212 0.000 1.180 137 A HN 0.569 nan 8.150 nan 0.000 0.500 138 G N 0.942 109.720 108.800 -0.036 0.000 2.530 138 G HA2 0.570 4.529 3.960 -0.001 0.000 0.316 138 G HA3 0.570 4.529 3.960 -0.001 0.000 0.316 138 G C -1.560 173.329 174.900 -0.019 0.000 1.298 138 G CA -0.336 44.738 45.100 -0.044 0.000 0.948 138 G HN 0.767 nan 8.290 nan 0.000 0.486 139 L N 2.265 123.475 121.223 -0.021 0.000 2.406 139 L HA 0.824 5.163 4.340 -0.001 0.000 0.272 139 L C -0.225 176.634 176.870 -0.018 0.000 0.980 139 L CA -0.762 54.071 54.840 -0.012 0.000 0.831 139 L CB 1.824 43.883 42.059 0.000 0.000 1.253 139 L HN 0.720 nan 8.230 nan 0.000 0.406 140 A N 3.702 126.512 122.820 -0.016 0.000 2.311 140 A HA 0.921 5.241 4.320 -0.001 0.000 0.306 140 A C 0.235 177.811 177.584 -0.012 0.000 1.189 140 A CA 0.262 52.289 52.037 -0.016 0.000 0.791 140 A CB 0.584 19.574 19.000 -0.016 0.000 1.172 140 A HN 1.626 nan 8.150 nan 0.000 0.481 141 G N 0.675 109.468 108.800 -0.011 0.000 2.447 141 G HA2 0.063 4.022 3.960 -0.001 0.000 0.220 141 G HA3 0.063 4.022 3.960 -0.001 0.000 0.220 141 G C 0.111 175.004 174.900 -0.011 0.000 1.261 141 G CA -0.172 44.923 45.100 -0.008 0.000 1.000 141 G HN 1.302 nan 8.290 nan 0.000 0.515 142 S N 1.249 116.944 115.700 -0.008 0.000 2.704 142 S HA 0.561 5.030 4.470 -0.001 0.000 0.241 142 S C 0.843 175.433 174.600 -0.016 0.000 1.264 142 S CA 0.485 58.679 58.200 -0.010 0.000 1.236 142 S CB 0.206 63.405 63.200 -0.002 0.000 0.928 142 S HN 1.262 nan 8.310 nan 0.000 0.492 143 G N 0.842 109.626 108.800 -0.026 0.000 2.531 143 G HA2 0.722 4.681 3.960 -0.001 0.000 0.313 143 G HA3 0.722 4.681 3.960 -0.001 0.000 0.313 143 G C -0.791 174.053 174.900 -0.092 0.000 1.238 143 G CA -0.581 44.492 45.100 -0.045 0.000 0.994 143 G HN 0.314 nan 8.290 nan 0.000 0.493 144 I N -0.504 119.961 120.570 -0.176 0.000 2.608 144 I HA 0.471 4.640 4.170 -0.001 0.000 0.295 144 I C -0.376 175.558 176.117 -0.306 0.000 1.049 144 I CA -0.502 60.617 61.300 -0.302 0.000 1.063 144 I CB 2.239 39.894 38.000 -0.574 0.000 1.248 144 I HN 0.239 nan 8.210 nan 0.000 0.424 145 I N 4.969 125.368 120.570 -0.284 0.000 2.468 145 I HA 0.410 4.580 4.170 -0.001 0.000 0.285 145 I C -0.983 174.775 176.117 -0.599 0.000 1.039 145 I CA -0.495 60.626 61.300 -0.298 0.000 1.074 145 I CB 1.567 39.488 38.000 -0.131 0.000 1.228 145 I HN 0.517 nan 8.210 nan 0.000 0.436 146 Q N 5.699 125.194 119.800 -0.510 0.000 2.337 146 Q HA 0.519 4.858 4.340 -0.001 0.000 0.270 146 Q C -1.513 174.229 176.000 -0.431 0.000 1.043 146 Q CA -0.824 54.582 55.803 -0.661 0.000 0.794 146 Q CB 2.959 31.332 28.738 -0.608 0.000 1.281 146 Q HN 0.371 nan 8.270 nan 0.000 0.446 147 F N 2.617 122.291 119.950 -0.459 0.000 2.303 147 F HA 0.254 4.781 4.527 -0.001 0.000 0.368 147 F C 1.252 176.948 175.800 -0.174 0.000 1.105 147 F CA -0.633 57.242 58.000 -0.208 0.000 1.153 147 F CB 0.273 39.203 39.000 -0.116 0.000 1.362 147 F HN 0.627 nan 8.300 nan 0.000 0.511 148 H N -0.160 119.024 119.070 0.190 0.000 2.423 148 H HA -0.052 4.503 4.556 -0.000 0.000 0.297 148 H C 0.610 176.011 175.328 0.121 0.000 1.075 148 H CA 1.143 57.272 56.048 0.135 0.000 1.342 148 H CB 0.485 30.313 29.762 0.110 0.000 1.395 148 H HN 0.415 nan 8.280 nan 0.000 0.530 149 D N 0.018 120.548 120.400 0.217 0.000 2.627 149 D HA 0.069 4.709 4.640 -0.001 0.000 0.259 149 D C 0.018 176.381 176.300 0.104 0.000 1.164 149 D CA -0.277 53.805 54.000 0.136 0.000 1.087 149 D CB 1.080 41.937 40.800 0.095 0.000 1.217 149 D HN 0.126 nan 8.370 nan 0.000 0.630 150 T N -1.351 113.252 114.554 0.082 0.000 2.937 150 T HA 0.481 4.831 4.350 -0.001 0.000 0.316 150 T C -0.115 174.564 174.700 -0.034 0.000 1.079 150 T CA -0.504 61.658 62.100 0.103 0.000 1.131 150 T CB 0.577 69.493 68.868 0.080 0.000 1.000 150 T HN 0.422 nan 8.240 nan 0.000 0.549 151 A N 2.522 125.314 122.820 -0.047 0.000 2.499 151 A HA 0.612 4.931 4.320 -0.001 0.000 0.280 151 A C -0.124 177.112 177.584 -0.580 0.000 1.135 151 A CA -0.855 50.937 52.037 -0.408 0.000 0.744 151 A CB 1.251 20.095 19.000 -0.261 0.000 1.213 151 A HN 0.794 nan 8.150 nan 0.000 0.434 152 S N 1.656 116.824 115.700 -0.887 0.000 2.449 152 S HA 0.886 5.356 4.470 -0.001 0.000 0.310 152 S C -0.944 173.086 174.600 -0.950 0.000 1.096 152 S CA -0.191 57.634 58.200 -0.624 0.000 1.095 152 S CB 0.387 63.412 63.200 -0.292 0.000 1.007 152 S HN 0.499 nan 8.310 nan 0.000 0.474 153 F N -0.436 119.543 119.950 0.049 0.000 2.662 153 F HA 0.456 4.983 4.527 -0.001 0.000 0.312 153 F C 1.275 177.109 175.800 0.057 0.000 1.113 153 F CA -1.053 56.976 58.000 0.048 0.000 0.951 153 F CB 0.993 40.031 39.000 0.062 0.000 1.344 153 F HN 0.384 nan 8.300 nan 0.000 0.462 154 T N -0.758 113.950 114.554 0.256 0.000 2.837 154 T HA 0.075 4.424 4.350 -0.001 0.000 0.248 154 T C 0.164 174.951 174.700 0.145 0.000 1.033 154 T CA 0.877 63.069 62.100 0.154 0.000 1.150 154 T CB -0.125 68.806 68.868 0.105 0.000 0.865 154 T HN 0.280 nan 8.240 nan 0.000 0.425 155 N N 1.289 120.071 118.700 0.138 0.000 2.354 155 N HA 0.565 5.305 4.740 -0.001 0.000 0.287 155 N C -1.662 173.872 175.510 0.040 0.000 1.016 155 N CA -0.544 52.549 53.050 0.072 0.000 0.871 155 N CB 2.059 40.564 38.487 0.029 0.000 1.299 155 N HN 0.105 nan 8.380 nan 0.000 0.482 156 L N 1.132 122.348 121.223 -0.011 0.000 2.362 156 L HA 0.740 5.080 4.340 -0.001 0.000 0.275 156 L C -0.340 176.457 176.870 -0.122 0.000 0.998 156 L CA -0.620 54.151 54.840 -0.114 0.000 0.820 156 L CB 0.973 42.961 42.059 -0.119 0.000 1.270 156 L HN 0.533 nan 8.230 nan 0.000 0.415 157 K N 5.851 126.175 120.400 -0.127 0.000 2.323 157 K HA 0.806 5.125 4.320 -0.001 0.000 0.259 157 K C -1.161 175.336 176.600 -0.172 0.000 0.947 157 K CA -0.192 56.004 56.287 -0.151 0.000 0.819 157 K CB 1.208 33.631 32.500 -0.129 0.000 1.109 157 K HN 0.678 nan 8.250 nan 0.000 0.429 158 I N 2.365 122.796 120.570 -0.232 0.000 2.418 158 I HA 0.330 4.500 4.170 -0.001 0.000 0.287 158 I C -0.348 175.649 176.117 -0.200 0.000 1.008 158 I CA -0.753 60.375 61.300 -0.286 0.000 1.104 158 I CB 2.123 39.819 38.000 -0.507 0.000 1.264 158 I HN 0.717 nan 8.210 nan 0.000 0.438 159 E N 7.346 127.456 120.200 -0.149 0.000 2.218 159 E HA 0.592 4.941 4.350 -0.001 0.000 0.263 159 E C -1.124 175.431 176.600 -0.075 0.000 0.879 159 E CA -0.544 55.797 56.400 -0.099 0.000 0.762 159 E CB 2.874 32.526 29.700 -0.081 0.000 1.166 159 E HN 0.459 nan 8.360 nan 0.000 0.415 160 I N 2.073 122.608 120.570 -0.057 0.000 2.436 160 I HA 0.520 4.689 4.170 -0.001 0.000 0.289 160 I C -0.566 175.535 176.117 -0.027 0.000 1.010 160 I CA -0.836 60.442 61.300 -0.037 0.000 1.098 160 I CB 1.862 39.845 38.000 -0.028 0.000 1.266 160 I HN 0.470 nan 8.210 nan 0.000 0.434 161 A N 5.020 127.826 122.820 -0.023 0.000 2.310 161 A HA 0.914 5.234 4.320 -0.001 0.000 0.304 161 A C 0.122 177.696 177.584 -0.016 0.000 1.231 161 A CA 0.068 52.093 52.037 -0.019 0.000 0.799 161 A CB 0.936 19.923 19.000 -0.020 0.000 1.162 161 A HN 1.094 nan 8.150 nan 0.000 0.486 162 G N 0.536 109.327 108.800 -0.014 0.000 2.342 162 G HA2 0.118 4.078 3.960 -0.001 0.000 0.220 162 G HA3 0.118 4.078 3.960 -0.001 0.000 0.220 162 G C 0.187 175.080 174.900 -0.012 0.000 1.243 162 G CA -0.099 44.994 45.100 -0.012 0.000 1.083 162 G HN 1.175 nan 8.290 nan 0.000 0.500 163 S N 0.940 116.633 115.700 -0.011 0.000 2.573 163 S HA 0.524 4.994 4.470 -0.001 0.000 0.244 163 S C 1.074 175.665 174.600 -0.015 0.000 0.984 163 S CA 0.578 58.770 58.200 -0.012 0.000 1.001 163 S CB 0.294 63.489 63.200 -0.009 0.000 0.788 163 S HN 1.256 nan 8.310 nan 0.000 0.456 164 G N 0.966 109.756 108.800 -0.017 0.000 2.588 164 G HA2 0.425 4.385 3.960 -0.001 0.000 0.278 164 G HA3 0.425 4.385 3.960 -0.001 0.000 0.278 164 G C -0.760 174.126 174.900 -0.025 0.000 1.307 164 G CA -0.326 44.759 45.100 -0.024 0.000 1.016 164 G HN 0.253 nan 8.290 nan 0.000 0.503 165 D N -1.069 119.307 120.400 -0.041 0.000 2.738 165 D HA 0.391 5.031 4.640 -0.001 0.000 0.237 165 D C -1.701 174.579 176.300 -0.032 0.000 1.123 165 D CA -0.131 53.843 54.000 -0.043 0.000 0.856 165 D CB 2.707 43.459 40.800 -0.082 0.000 1.552 165 D HN 0.168 nan 8.370 nan 0.000 0.480 166 F N 2.090 121.938 119.950 -0.170 0.000 2.536 166 F HA 0.432 4.959 4.527 -0.000 0.000 0.322 166 F C -1.565 174.083 175.800 -0.253 0.000 1.144 166 F CA -0.481 57.379 58.000 -0.233 0.000 0.924 166 F CB 1.296 40.170 39.000 -0.210 0.000 1.181 166 F HN 0.026 nan 8.300 nan 0.000 0.438 167 V N 4.910 124.311 119.914 -0.855 0.000 2.483 167 V HA 0.796 4.916 4.120 -0.001 0.000 0.297 167 V C -0.151 175.419 176.094 -0.874 0.000 1.027 167 V CA -0.586 61.315 62.300 -0.665 0.000 0.855 167 V CB 1.531 33.092 31.823 -0.437 0.000 0.995 167 V HN 1.020 nan 8.190 nan 0.000 0.424 168 G N 1.770 110.211 108.800 -0.599 0.000 2.824 168 G HA2 0.446 4.406 3.960 -0.001 0.000 0.288 168 G HA3 0.446 4.406 3.960 -0.001 0.000 0.288 168 G C -0.358 174.427 174.900 -0.193 0.000 1.554 168 G CA -0.397 44.525 45.100 -0.297 0.000 1.107 168 G HN 0.851 nan 8.290 nan 0.000 0.566 169 H N 0.837 119.898 119.070 -0.015 0.000 2.551 169 H HA 0.165 4.721 4.556 -0.001 0.000 0.266 169 H C 0.831 176.143 175.328 -0.027 0.000 0.977 169 H CA 0.761 56.805 56.048 -0.007 0.000 1.163 169 H CB 0.572 30.334 29.762 0.001 0.000 1.381 169 H HN 0.287 nan 8.280 nan 0.000 0.581 170 K N 1.056 121.485 120.400 0.050 0.000 3.029 170 K HA 0.271 4.590 4.320 -0.001 0.000 0.169 170 K C -1.399 175.037 176.600 -0.272 0.000 1.090 170 K CA -0.183 56.052 56.287 -0.086 0.000 0.883 170 K CB 1.960 34.538 32.500 0.131 0.000 1.080 170 K HN -0.091 nan 8.250 nan 0.000 0.613 171 V N 1.851 121.536 119.914 -0.382 0.000 2.427 171 V HA 0.416 4.536 4.120 -0.001 0.000 0.286 171 V C -0.905 174.871 176.094 -0.531 0.000 1.034 171 V CA -0.622 61.547 62.300 -0.218 0.000 0.893 171 V CB 0.669 32.566 31.823 0.124 0.000 0.982 171 V HN 0.353 nan 8.190 nan 0.000 0.452 172 Y N 3.578 123.914 120.300 0.060 0.000 2.329 172 Y HA 0.688 5.238 4.550 -0.001 0.000 0.328 172 Y C 0.073 176.012 175.900 0.065 0.000 0.992 172 Y CA -0.801 57.322 58.100 0.037 0.000 1.151 172 Y CB 1.959 40.403 38.460 -0.026 0.000 1.150 172 Y HN 0.872 nan 8.280 nan 0.000 0.450 173 C N 0.060 119.488 119.300 0.213 0.000 3.307 173 C HA 0.514 4.974 4.460 -0.001 0.000 0.333 173 C C 0.743 175.814 174.990 0.134 0.000 1.291 173 C CA -0.888 58.247 59.018 0.195 0.000 1.273 173 C CB 1.826 29.725 27.740 0.265 0.000 1.580 173 C HN 0.768 nan 8.230 nan 0.000 0.481 174 E N 0.770 121.036 120.200 0.110 0.000 2.046 174 E HA 0.067 4.417 4.350 -0.001 0.000 0.190 174 E C 0.337 176.970 176.600 0.055 0.000 0.982 174 E CA 1.435 57.880 56.400 0.075 0.000 0.800 174 E CB 0.158 29.895 29.700 0.061 0.000 0.756 174 E HN 0.824 nan 8.360 nan 0.000 0.449 175 E N -0.303 119.926 120.200 0.048 0.000 2.248 175 E HA 0.474 4.823 4.350 -0.001 0.000 0.267 175 E C -1.040 175.551 176.600 -0.015 0.000 0.877 175 E CA -0.546 55.858 56.400 0.007 0.000 0.759 175 E CB 2.397 32.093 29.700 -0.007 0.000 1.182 175 E HN -0.019 nan 8.360 nan 0.000 0.418 176 L N 3.201 124.378 121.223 -0.077 0.000 2.441 176 L HA 0.442 4.781 4.340 -0.001 0.000 0.270 176 L C -1.571 175.122 176.870 -0.295 0.000 0.973 176 L CA -0.668 54.081 54.840 -0.153 0.000 0.842 176 L CB 1.131 43.111 42.059 -0.131 0.000 1.239 176 L HN 0.455 nan 8.230 nan 0.000 0.406 177 N N 3.921 122.453 118.700 -0.281 0.000 2.444 177 N HA 0.476 5.215 4.740 -0.001 0.000 0.262 177 N C -0.370 174.915 175.510 -0.376 0.000 0.974 177 N CA -0.267 52.592 53.050 -0.318 0.000 0.933 177 N CB 2.241 40.614 38.487 -0.191 0.000 1.137 177 N HN 0.749 nan 8.380 nan 0.000 0.498 178 G N 0.811 109.292 108.800 -0.532 0.000 2.417 178 G HA2 0.373 4.333 3.960 -0.001 0.000 0.320 178 G HA3 0.373 4.333 3.960 -0.001 0.000 0.320 178 G C -0.674 174.154 174.900 -0.120 0.000 1.204 178 G CA -0.183 44.709 45.100 -0.346 0.000 0.923 178 G HN 0.371 nan 8.290 nan 0.000 0.466 182 G N 0.275 109.067 108.800 -0.012 0.000 2.384 182 G HA2 0.364 4.324 3.960 -0.001 0.000 0.668 182 G HA3 0.364 4.324 3.960 -0.001 0.000 0.668 182 G C -0.010 174.881 174.900 -0.015 0.000 1.280 182 G CA -0.193 44.900 45.100 -0.013 0.000 0.992 182 G HN 1.658 nan 8.290 nan 0.000 0.512 183 S N 1.443 117.134 115.700 -0.014 0.000 3.983 183 S HA 0.354 4.824 4.470 -0.001 0.000 0.194 183 S C 0.672 175.261 174.600 -0.018 0.000 1.464 183 S CA 0.191 58.382 58.200 -0.016 0.000 1.021 183 S CB -0.863 62.329 63.200 -0.013 0.000 1.424 183 S HN 0.871 nan 8.310 nan 0.000 0.473 184 N N 0.021 118.709 118.700 -0.020 0.000 2.502 184 N HA 0.608 5.348 4.740 -0.001 0.000 0.280 184 N C -0.737 174.757 175.510 -0.026 0.000 1.223 184 N CA -0.676 52.362 53.050 -0.020 0.000 0.966 184 N CB 0.540 39.018 38.487 -0.015 0.000 1.203 184 N HN -0.059 nan 8.380 nan 0.000 0.565 185 T N -0.203 114.338 114.554 -0.022 0.000 2.916 185 T HA 0.483 4.832 4.350 -0.001 0.000 0.298 185 T C -0.706 173.989 174.700 -0.008 0.000 1.031 185 T CA -0.436 61.646 62.100 -0.031 0.000 0.993 185 T CB 0.614 69.462 68.868 -0.034 0.000 1.045 185 T HN 0.399 nan 8.240 nan 0.000 0.454 186 I N 2.821 123.377 120.570 -0.023 0.000 2.410 186 I HA 0.401 4.570 4.170 -0.001 0.000 0.286 186 I C -0.715 175.393 176.117 -0.015 0.000 1.009 186 I CA -0.981 60.340 61.300 0.034 0.000 1.111 186 I CB 1.790 39.804 38.000 0.024 0.000 1.262 186 I HN 0.288 nan 8.210 nan 0.000 0.443 187 V N 7.796 127.702 119.914 -0.013 0.000 2.350 187 V HA 0.447 4.567 4.120 -0.001 0.000 0.276 187 V C 0.044 176.075 176.094 -0.106 0.000 1.028 187 V CA -0.339 61.907 62.300 -0.091 0.000 0.860 187 V CB 1.539 33.270 31.823 -0.153 0.000 0.990 187 V HN 0.502 nan 8.190 nan 0.000 0.453 188 L N 3.936 125.132 121.223 -0.045 0.000 2.333 188 L HA 0.991 5.331 4.340 -0.001 0.000 0.269 188 L C 0.426 177.303 176.870 0.012 0.000 1.010 188 L CA -0.354 54.492 54.840 0.009 0.000 0.818 188 L CB 2.373 44.489 42.059 0.095 0.000 1.306 188 L HN 0.755 nan 8.230 nan 0.000 0.430 189 G N -0.101 108.706 108.800 0.011 0.000 2.733 189 G HA2 0.668 4.627 3.960 -0.001 0.000 0.297 189 G HA3 0.668 4.627 3.960 -0.001 0.000 0.297 189 G C -0.688 174.167 174.900 -0.076 0.000 1.422 189 G CA 0.060 45.176 45.100 0.028 0.000 0.942 189 G HN 0.996 nan 8.290 nan 0.000 0.510 190 G N -0.552 108.185 108.800 -0.104 0.000 2.337 190 G HA2 0.501 4.461 3.960 -0.001 0.000 0.197 190 G HA3 0.501 4.461 3.960 -0.001 0.000 0.197 190 G C -0.096 174.739 174.900 -0.108 0.000 1.238 190 G CA 0.599 45.530 45.100 -0.282 0.000 1.119 190 G HN 2.238 nan 8.290 nan 0.000 0.514 191 T N -2.635 111.864 114.554 -0.092 0.000 2.876 191 T HA 0.781 5.130 4.350 -0.001 0.000 0.289 191 T C -0.846 173.906 174.700 0.088 0.000 1.014 191 T CA -0.367 61.777 62.100 0.073 0.000 0.986 191 T CB 2.200 71.170 68.868 0.170 0.000 1.021 191 T HN 1.593 nan 8.240 nan 0.000 0.458 192 V N 2.032 122.007 119.914 0.102 0.000 2.808 192 V HA 0.639 4.759 4.120 -0.001 0.000 0.308 192 V C 1.233 177.383 176.094 0.093 0.000 1.099 192 V CA -0.405 61.954 62.300 0.099 0.000 0.920 192 V CB 1.907 33.786 31.823 0.092 0.000 1.014 192 V HN 1.149 nan 8.190 nan 0.000 0.425 193 G N 4.175 113.023 108.800 0.079 0.000 2.556 193 G HA2 0.069 4.029 3.960 -0.001 0.000 0.215 193 G HA3 0.069 4.029 3.960 -0.001 0.000 0.215 193 G C 0.391 175.321 174.900 0.051 0.000 1.258 193 G CA 0.633 45.772 45.100 0.064 0.000 0.811 193 G HN 0.558 nan 8.290 nan 0.000 0.557 194 I N 1.003 121.592 120.570 0.032 0.000 2.418 194 I HA 0.576 4.746 4.170 -0.001 0.000 0.287 194 I C -0.340 175.769 176.117 -0.014 0.000 1.008 194 I CA -0.768 60.539 61.300 0.012 0.000 1.104 194 I CB 2.197 40.197 38.000 -0.000 0.000 1.264 194 I HN 0.224 nan 8.210 nan 0.000 0.438 195 A N 5.934 128.748 122.820 -0.010 0.000 2.318 195 A HA 0.733 5.053 4.320 -0.001 0.000 0.324 195 A C -0.615 176.905 177.584 -0.107 0.000 1.170 195 A CA -0.498 51.495 52.037 -0.074 0.000 0.810 195 A CB 0.923 19.956 19.000 0.056 0.000 1.198 195 A HN 0.747 nan 8.150 nan 0.000 0.484 196 E N 1.292 121.318 120.200 -0.290 0.000 2.218 196 E HA 0.504 4.853 4.350 -0.001 0.000 0.263 196 E C -1.895 174.468 176.600 -0.394 0.000 0.879 196 E CA -0.109 56.163 56.400 -0.212 0.000 0.762 196 E CB 1.913 31.523 29.700 -0.150 0.000 1.166 196 E HN 0.531 nan 8.360 nan 0.000 0.415 197 F N 0.979 120.904 119.950 -0.042 0.000 2.507 197 F HA 0.335 4.862 4.527 -0.001 0.000 0.325 197 F C 0.096 175.870 175.800 -0.044 0.000 1.116 197 F CA -0.624 57.346 58.000 -0.050 0.000 0.930 197 F CB 2.144 41.114 39.000 -0.051 0.000 1.146 197 F HN 0.180 nan 8.300 nan 0.000 0.447 198 S N 4.680 120.457 115.700 0.128 0.000 2.530 198 S HA 0.646 5.116 4.470 -0.001 0.000 0.322 198 S C -0.576 174.060 174.600 0.060 0.000 1.085 198 S CA -0.513 57.725 58.200 0.063 0.000 1.096 198 S CB 0.651 63.860 63.200 0.015 0.000 0.988 198 S HN 0.381 nan 8.310 nan 0.000 0.466 199 I N 2.722 123.316 120.570 0.042 0.000 2.389 199 I HA 0.570 4.739 4.170 -0.001 0.000 0.288 199 I C -0.084 176.036 176.117 0.004 0.000 0.999 199 I CA -0.748 60.563 61.300 0.018 0.000 1.129 199 I CB 1.608 39.607 38.000 -0.001 0.000 1.288 199 I HN 0.636 nan 8.210 nan 0.000 0.444 200 A N 5.199 128.019 122.820 -0.001 0.000 2.285 200 A HA 0.871 5.191 4.320 -0.001 0.000 0.310 200 A C 0.308 177.887 177.584 -0.008 0.000 1.266 200 A CA 0.165 52.199 52.037 -0.005 0.000 0.832 200 A CB 0.687 19.684 19.000 -0.006 0.000 1.163 200 A HN 1.087 nan 8.150 nan 0.000 0.499 201 G N 0.943 109.738 108.800 -0.010 0.000 2.416 201 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.203 201 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.203 201 G C 0.233 175.124 174.900 -0.015 0.000 1.227 201 G CA -0.120 44.973 45.100 -0.011 0.000 1.041 201 G HN 1.278 nan 8.290 nan 0.000 0.546 202 S N 1.321 117.011 115.700 -0.017 0.000 2.526 202 S HA 0.530 5.000 4.470 -0.001 0.000 0.247 202 S C 0.960 175.543 174.600 -0.029 0.000 1.076 202 S CA 0.516 58.703 58.200 -0.021 0.000 1.105 202 S CB 0.263 63.452 63.200 -0.018 0.000 0.793 202 S HN 1.362 nan 8.310 nan 0.000 0.458 203 G N 1.097 109.878 108.800 -0.031 0.000 2.544 203 G HA2 0.413 4.373 3.960 -0.001 0.000 0.242 203 G HA3 0.413 4.373 3.960 -0.001 0.000 0.242 203 G C -0.388 174.473 174.900 -0.064 0.000 1.247 203 G CA -0.018 45.058 45.100 -0.041 0.000 0.840 203 G HN 0.291 nan 8.290 nan 0.000 0.578 204 T N 0.171 114.680 114.554 -0.076 0.000 2.841 204 T HA 0.460 4.809 4.350 -0.001 0.000 0.283 204 T C -0.527 174.081 174.700 -0.153 0.000 1.000 204 T CA -0.299 61.736 62.100 -0.107 0.000 0.977 204 T CB 1.868 70.686 68.868 -0.083 0.000 0.979 204 T HN 0.292 nan 8.240 nan 0.000 0.446 205 V N 4.844 124.619 119.914 -0.231 0.000 2.349 205 V HA 0.423 4.543 4.120 -0.001 0.000 0.284 205 V C -0.208 175.703 176.094 -0.304 0.000 1.014 205 V CA -0.884 61.223 62.300 -0.322 0.000 0.826 205 V CB 1.190 32.642 31.823 -0.618 0.000 1.009 205 V HN 0.650 nan 8.190 nan 0.000 0.431 206 R N 4.160 124.527 120.500 -0.222 0.000 2.287 206 R HA 0.631 4.971 4.340 -0.001 0.000 0.327 206 R C 0.279 176.477 176.300 -0.170 0.000 1.109 206 R CA -0.122 55.847 56.100 -0.217 0.000 1.013 206 R CB 1.222 31.455 30.300 -0.113 0.000 1.126 206 R HN 0.728 nan 8.270 nan 0.000 0.503 207 A N 2.728 125.409 122.820 -0.231 0.000 2.806 207 A HA 0.224 4.544 4.320 -0.001 0.000 0.266 207 A C 0.311 177.933 177.584 0.063 0.000 0.926 207 A CA -0.396 51.601 52.037 -0.067 0.000 1.068 207 A CB -0.077 18.890 19.000 -0.055 0.000 1.189 207 A HN 0.438 nan 8.150 nan 0.000 0.481 208 F N 0.568 120.571 119.950 0.088 0.000 2.234 208 F HA -0.052 4.474 4.527 -0.001 0.000 0.299 208 F C 1.224 177.094 175.800 0.117 0.000 1.087 208 F CA 1.262 59.348 58.000 0.143 0.000 1.340 208 F CB 0.117 39.187 39.000 0.116 0.000 1.031 208 F HN 0.299 nan 8.300 nan 0.000 0.500 209 D N -1.223 119.326 120.400 0.248 0.000 2.336 209 D HA -0.001 4.639 4.640 -0.001 0.000 0.229 209 D C 0.115 176.452 176.300 0.063 0.000 1.061 209 D CA 0.370 54.439 54.000 0.116 0.000 0.875 209 D CB -0.261 40.611 40.800 0.121 0.000 0.904 209 D HN 0.101 nan 8.370 nan 0.000 0.525 210 C N 1.433 120.796 119.300 0.106 0.000 2.301 210 C HA 0.442 4.902 4.460 -0.001 0.000 0.323 210 C C 0.780 175.853 174.990 0.139 0.000 1.265 210 C CA -0.343 58.726 59.018 0.085 0.000 1.503 210 C CB -0.387 27.412 27.740 0.098 0.000 2.195 210 C HN 0.100 nan 8.230 nan 0.000 0.477 214 E N 0.366 120.593 120.200 0.046 0.000 2.266 214 E HA 0.609 4.959 4.350 -0.001 0.000 0.268 214 E C -1.306 175.312 176.600 0.030 0.000 0.879 214 E CA -0.924 55.488 56.400 0.020 0.000 0.762 214 E CB 3.138 32.843 29.700 0.010 0.000 1.199 214 E HN -0.060 nan 8.360 nan 0.000 0.422 215 L N 1.683 122.913 121.223 0.012 0.000 2.409 215 L HA 0.432 4.772 4.340 -0.001 0.000 0.272 215 L C -1.334 175.547 176.870 0.017 0.000 0.980 215 L CA -0.242 54.622 54.840 0.041 0.000 0.826 215 L CB 1.829 43.919 42.059 0.052 0.000 1.268 215 L HN 0.612 nan 8.230 nan 0.000 0.407 216 E N 4.760 124.982 120.200 0.036 0.000 2.218 216 E HA 0.663 5.013 4.350 -0.001 0.000 0.263 216 E C -1.612 175.022 176.600 0.057 0.000 0.879 216 E CA -0.640 55.772 56.400 0.021 0.000 0.762 216 E CB 1.228 30.927 29.700 -0.002 0.000 1.166 216 E HN 0.863 nan 8.360 nan 0.000 0.415 217 C N 1.138 120.471 119.300 0.055 0.000 2.888 217 C HA 0.810 5.270 4.460 -0.001 0.000 0.308 217 C C -1.014 174.002 174.990 0.043 0.000 1.213 217 C CA -0.982 58.085 59.018 0.082 0.000 1.461 217 C CB 1.206 29.012 27.740 0.109 0.000 1.934 217 C HN 0.460 nan 8.230 nan 0.000 0.474 218 K N 1.946 122.372 120.400 0.044 0.000 2.426 218 K HA 0.768 5.087 4.320 -0.001 0.000 0.254 218 K C -1.167 175.446 176.600 0.021 0.000 0.936 218 K CA -0.278 56.023 56.287 0.024 0.000 0.801 218 K CB 1.863 34.372 32.500 0.015 0.000 1.139 218 K HN 0.772 nan 8.250 nan 0.000 0.424 219 I N 1.695 122.271 120.570 0.011 0.000 2.410 219 I HA 0.501 4.670 4.170 -0.001 0.000 0.286 219 I C -0.168 175.949 176.117 0.000 0.000 1.009 219 I CA -0.992 60.310 61.300 0.003 0.000 1.111 219 I CB 1.885 39.882 38.000 -0.005 0.000 1.262 219 I HN 0.774 nan 8.210 nan 0.000 0.443 220 A N 5.403 128.222 122.820 -0.001 0.000 2.322 220 A HA 0.874 5.193 4.320 -0.001 0.000 0.327 220 A C 0.363 177.944 177.584 -0.005 0.000 1.394 220 A CA 0.152 52.187 52.037 -0.002 0.000 0.921 220 A CB 0.311 19.310 19.000 -0.002 0.000 1.153 220 A HN 1.045 nan 8.150 nan 0.000 0.523 221 G N 0.443 109.240 108.800 -0.006 0.000 2.280 221 G HA2 0.099 4.059 3.960 -0.001 0.000 0.277 221 G HA3 0.099 4.059 3.960 -0.001 0.000 0.277 221 G C 0.255 175.150 174.900 -0.009 0.000 1.288 221 G CA -0.070 45.025 45.100 -0.007 0.000 1.075 221 G HN 0.897 nan 8.290 nan 0.000 0.480 222 S N 0.843 116.536 115.700 -0.011 0.000 2.583 222 S HA 0.484 4.953 4.470 -0.001 0.000 0.239 222 S C 1.183 175.771 174.600 -0.020 0.000 0.966 222 S CA 0.593 58.785 58.200 -0.013 0.000 0.973 222 S CB 0.158 63.351 63.200 -0.011 0.000 0.794 222 S HN 1.306 nan 8.310 nan 0.000 0.463 223 G N 1.453 110.239 108.800 -0.024 0.000 2.699 223 G HA2 0.322 4.282 3.960 -0.001 0.000 0.246 223 G HA3 0.322 4.282 3.960 -0.001 0.000 0.246 223 G C -0.704 174.168 174.900 -0.046 0.000 1.219 223 G CA -0.038 45.040 45.100 -0.036 0.000 0.866 223 G HN 0.305 nan 8.290 nan 0.000 0.572 224 D N -0.902 119.456 120.400 -0.069 0.000 2.964 224 D HA 0.461 5.101 4.640 -0.001 0.000 0.234 224 D C -0.725 175.491 176.300 -0.140 0.000 1.223 224 D CA -0.535 53.415 54.000 -0.084 0.000 0.889 224 D CB 1.285 42.042 40.800 -0.072 0.000 1.609 224 D HN 0.222 nan 8.370 nan 0.000 0.523 225 I N 2.636 123.116 120.570 -0.151 0.000 2.436 225 I HA 0.313 4.483 4.170 -0.001 0.000 0.289 225 I C -0.270 175.699 176.117 -0.248 0.000 1.010 225 I CA -0.707 60.454 61.300 -0.233 0.000 1.098 225 I CB 1.976 39.842 38.000 -0.225 0.000 1.266 225 I HN 0.241 nan 8.210 nan 0.000 0.434 226 E N 5.333 125.286 120.200 -0.411 0.000 2.158 226 E HA 0.789 5.139 4.350 -0.001 0.000 0.271 226 E C -0.957 175.293 176.600 -0.583 0.000 0.911 226 E CA -0.628 55.325 56.400 -0.744 0.000 0.767 226 E CB 2.523 31.393 29.700 -1.382 0.000 1.120 226 E HN 0.684 nan 8.360 nan 0.000 0.405 227 A N 2.670 125.352 122.820 -0.230 0.000 2.609 227 A HA 0.596 4.915 4.320 -0.001 0.000 0.291 227 A C -1.960 175.875 177.584 0.418 0.000 1.096 227 A CA -0.693 51.401 52.037 0.096 0.000 0.684 227 A CB 1.020 20.059 19.000 0.065 0.000 1.282 227 A HN 0.556 nan 8.150 nan 0.000 0.412 228 F N 1.755 121.860 119.950 0.258 0.000 2.388 228 F HA 0.611 5.137 4.527 -0.000 0.000 0.358 228 F C -0.638 175.264 175.800 0.170 0.000 1.122 228 F CA -0.347 57.799 58.000 0.243 0.000 1.056 228 F CB 1.457 40.576 39.000 0.199 0.000 1.155 228 F HN 0.349 nan 8.300 nan 0.000 0.461 229 V N 7.385 127.271 119.914 -0.047 0.000 2.495 229 V HA 0.258 4.377 4.120 -0.001 0.000 0.298 229 V C 0.340 176.387 176.094 -0.077 0.000 1.031 229 V CA -0.518 61.781 62.300 -0.002 0.000 0.871 229 V CB 1.320 33.101 31.823 -0.070 0.000 0.988 229 V HN 0.746 nan 8.190 nan 0.000 0.432 230 V N 2.964 122.910 119.914 0.054 0.000 2.436 230 V HA 0.033 4.153 4.120 -0.001 0.000 0.240 230 V C 1.459 177.567 176.094 0.023 0.000 1.040 230 V CA 1.243 63.585 62.300 0.071 0.000 1.052 230 V CB -0.189 31.727 31.823 0.154 0.000 0.707 230 V HN 0.870 nan 8.190 nan 0.000 0.469 231 N N -0.523 118.187 118.700 0.017 0.000 2.564 231 N HA 0.174 4.913 4.740 -0.001 0.000 0.202 231 N C 0.505 175.999 175.510 -0.027 0.000 1.052 231 N CA 0.361 53.412 53.050 0.002 0.000 0.872 231 N CB 0.808 39.305 38.487 0.017 0.000 1.303 231 N HN 0.383 nan 8.380 nan 0.000 0.440 232 K N 0.421 120.797 120.400 -0.040 0.000 2.501 232 K HA 0.495 4.815 4.320 -0.001 0.000 0.252 232 K C -1.858 174.682 176.600 -0.099 0.000 0.934 232 K CA -0.503 55.746 56.287 -0.063 0.000 0.797 232 K CB 2.108 34.587 32.500 -0.035 0.000 1.270 232 K HN -0.022 nan 8.250 nan 0.000 0.431 233 I N 3.058 123.538 120.570 -0.150 0.000 2.569 233 I HA 0.396 4.566 4.170 -0.001 0.000 0.290 233 I C -1.876 174.162 176.117 -0.132 0.000 1.088 233 I CA -0.574 60.617 61.300 -0.182 0.000 1.047 233 I CB 1.594 39.361 38.000 -0.389 0.000 1.237 233 I HN 0.667 nan 8.210 nan 0.000 0.421 234 K N 6.912 127.264 120.400 -0.079 0.000 2.579 234 K HA 0.810 5.129 4.320 -0.001 0.000 0.250 234 K C -1.776 174.807 176.600 -0.029 0.000 0.952 234 K CA -0.435 55.823 56.287 -0.049 0.000 0.857 234 K CB 1.746 34.228 32.500 -0.031 0.000 1.123 234 K HN 0.680 nan 8.250 nan 0.000 0.433 235 A N 3.620 126.426 122.820 -0.023 0.000 2.386 235 A HA 0.543 4.863 4.320 -0.001 0.000 0.311 235 A C -1.453 176.133 177.584 0.004 0.000 1.068 235 A CA -0.663 51.373 52.037 -0.003 0.000 0.743 235 A CB 1.570 20.572 19.000 0.003 0.000 1.258 235 A HN 0.802 nan 8.150 nan 0.000 0.429 236 E N 1.689 121.894 120.200 0.008 0.000 2.275 236 E HA 0.661 5.011 4.350 -0.001 0.000 0.270 236 E C -1.800 174.805 176.600 0.008 0.000 0.882 236 E CA -0.437 55.968 56.400 0.007 0.000 0.758 236 E CB 1.438 31.141 29.700 0.004 0.000 1.195 236 E HN 0.604 nan 8.360 nan 0.000 0.419 237 I N 2.809 123.384 120.570 0.008 0.000 2.499 237 I HA 0.500 4.670 4.170 -0.001 0.000 0.288 237 I C -0.762 175.358 176.117 0.004 0.000 1.048 237 I CA -0.870 60.433 61.300 0.006 0.000 1.062 237 I CB 2.038 40.042 38.000 0.007 0.000 1.238 237 I HN 0.552 nan 8.210 nan 0.000 0.426 238 A N 5.073 127.894 122.820 0.002 0.000 2.328 238 A HA 0.894 5.214 4.320 -0.001 0.000 0.318 238 A C 0.193 177.776 177.584 -0.001 0.000 1.347 238 A CA 0.101 52.138 52.037 0.000 0.000 0.842 238 A CB 0.515 19.515 19.000 -0.000 0.000 1.148 238 A HN 1.101 nan 8.150 nan 0.000 0.499 239 G N 0.313 109.113 108.800 -0.000 0.000 2.280 239 G HA2 0.124 4.084 3.960 -0.001 0.000 0.277 239 G HA3 0.124 4.084 3.960 -0.001 0.000 0.277 239 G C 0.278 175.177 174.900 -0.001 0.000 1.288 239 G CA -0.067 45.032 45.100 -0.002 0.000 1.075 239 G HN 0.902 nan 8.290 nan 0.000 0.480 240 S N 0.682 116.381 115.700 -0.003 0.000 2.614 240 S HA 0.474 4.943 4.470 -0.001 0.000 0.230 240 S C 1.166 175.764 174.600 -0.004 0.000 0.952 240 S CA 0.621 58.819 58.200 -0.002 0.000 0.949 240 S CB 0.178 63.377 63.200 -0.003 0.000 0.786 240 S HN 1.248 nan 8.310 nan 0.000 0.478 241 G N 1.922 110.719 108.800 -0.005 0.000 2.651 241 G HA2 0.466 4.426 3.960 -0.001 0.000 0.260 241 G HA3 0.466 4.426 3.960 -0.001 0.000 0.260 241 G C -0.168 174.729 174.900 -0.006 0.000 1.216 241 G CA -0.249 44.846 45.100 -0.010 0.000 0.913 241 G HN 0.448 nan 8.290 nan 0.000 0.535 242 S N -2.028 113.666 115.700 -0.011 0.000 2.564 242 S HA 0.663 5.133 4.470 -0.001 0.000 0.274 242 S C -1.285 173.313 174.600 -0.005 0.000 1.124 242 S CA -0.764 57.435 58.200 -0.001 0.000 0.869 242 S CB 2.211 65.412 63.200 0.001 0.000 1.105 242 S HN 0.765 nan 8.310 nan 0.000 0.472 243 V N 2.060 121.988 119.914 0.024 0.000 2.483 243 V HA 0.538 4.657 4.120 -0.001 0.000 0.297 243 V C -0.701 175.452 176.094 0.099 0.000 1.027 243 V CA -0.588 61.738 62.300 0.042 0.000 0.855 243 V CB 1.585 33.446 31.823 0.063 0.000 0.995 243 V HN 0.918 nan 8.190 nan 0.000 0.424 244 K N 5.016 125.466 120.400 0.084 0.000 2.323 244 K HA 0.651 4.970 4.320 -0.001 0.000 0.259 244 K C -1.402 175.352 176.600 0.257 0.000 0.947 244 K CA -0.657 55.707 56.287 0.128 0.000 0.819 244 K CB 2.137 34.726 32.500 0.149 0.000 1.109 244 K HN 0.752 nan 8.250 nan 0.000 0.429 245 Y N -0.206 120.186 120.300 0.154 0.000 2.499 245 Y HA 0.585 5.135 4.550 -0.001 0.000 0.347 245 Y C -0.667 175.288 175.900 0.092 0.000 0.987 245 Y CA -1.242 56.952 58.100 0.157 0.000 1.044 245 Y CB 1.313 39.795 38.460 0.037 0.000 1.245 245 Y HN 0.233 nan 8.280 nan 0.000 0.461 246 K N 1.798 122.300 120.400 0.169 0.000 2.258 246 K HA 0.801 5.121 4.320 -0.001 0.000 0.236 246 K C -0.283 176.026 176.600 -0.486 0.000 1.008 246 K CA -0.548 55.649 56.287 -0.150 0.000 0.869 246 K CB 1.775 34.216 32.500 -0.098 0.000 1.171 246 K HN 1.202 nan 8.250 nan 0.000 0.447 247 G N 0.801 109.219 108.800 -0.636 0.000 2.566 247 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.599 247 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.599 247 G C -1.535 173.247 174.900 -0.196 0.000 1.292 247 G CA -0.616 44.058 45.100 -0.711 0.000 0.922 247 G HN 0.629 nan 8.290 nan 0.000 0.514 248 D N 1.128 121.462 120.400 -0.110 0.000 2.513 248 D HA 0.481 5.121 4.640 -0.001 0.000 0.295 248 D C -1.809 174.490 176.300 -0.002 0.000 1.202 248 D CA -1.008 52.985 54.000 -0.012 0.000 0.849 248 D CB 0.867 41.667 40.800 0.000 0.000 1.116 248 D HN 0.382 nan 8.370 nan 0.000 0.502 249 P HA 0.053 nan 4.420 nan 0.000 0.271 249 P C 0.294 177.585 177.300 -0.016 0.000 1.218 249 P CA -0.018 63.060 63.100 -0.036 0.000 0.780 249 P CB 1.343 32.973 31.700 -0.116 0.000 0.901 250 Q N -0.676 119.115 119.800 -0.015 0.000 2.319 250 Q HA 0.105 4.445 4.340 -0.001 0.000 0.202 250 Q C 0.187 176.179 176.000 -0.013 0.000 0.896 250 Q CA 0.368 56.167 55.803 -0.006 0.000 0.942 250 Q CB 0.107 28.846 28.738 0.001 0.000 1.083 250 Q HN 0.608 nan 8.270 nan 0.000 0.510 251 D N -0.192 120.190 120.400 -0.030 0.000 2.686 251 D HA 0.413 5.053 4.640 -0.001 0.000 0.249 251 D C -1.297 174.966 176.300 -0.063 0.000 1.260 251 D CA -0.455 53.525 54.000 -0.034 0.000 0.910 251 D CB 0.785 41.568 40.800 -0.028 0.000 1.323 251 D HN 0.199 nan 8.370 nan 0.000 0.561 252 I N 2.911 123.450 120.570 -0.052 0.000 2.478 252 I HA 0.246 4.416 4.170 -0.001 0.000 0.287 252 I C -0.437 175.654 176.117 -0.042 0.000 1.042 252 I CA -0.728 60.527 61.300 -0.075 0.000 1.067 252 I CB 1.994 39.962 38.000 -0.054 0.000 1.233 252 I HN 0.060 nan 8.210 nan 0.000 0.431 253 Q N 6.181 125.952 119.800 -0.049 0.000 2.331 253 Q HA 0.577 4.916 4.340 -0.001 0.000 0.267 253 Q C -1.125 174.864 176.000 -0.018 0.000 1.006 253 Q CA -0.664 55.124 55.803 -0.025 0.000 0.818 253 Q CB 3.223 31.946 28.738 -0.023 0.000 1.276 253 Q HN 0.561 nan 8.270 nan 0.000 0.450 254 K N 1.552 121.951 120.400 -0.001 0.000 2.371 254 K HA 0.610 4.930 4.320 -0.001 0.000 0.251 254 K C -0.779 175.826 176.600 0.008 0.000 0.934 254 K CA -0.752 55.541 56.287 0.009 0.000 0.798 254 K CB 2.680 35.196 32.500 0.025 0.000 1.204 254 K HN 0.263 nan 8.250 nan 0.000 0.427 255 K N 2.272 122.678 120.400 0.009 0.000 2.588 255 K HA 0.410 4.729 4.320 -0.001 0.000 0.250 255 K C -1.648 174.958 176.600 0.009 0.000 0.972 255 K CA -0.528 55.764 56.287 0.008 0.000 0.821 255 K CB 1.688 34.191 32.500 0.004 0.000 1.249 255 K HN 0.403 nan 8.250 nan 0.000 0.442 259 S N -0.099 115.602 115.700 0.002 0.000 2.556 259 S HA 0.366 4.836 4.470 -0.001 0.000 0.216 259 S C 1.212 175.814 174.600 0.003 0.000 0.970 259 S CA 0.376 58.577 58.200 0.002 0.000 0.912 259 S CB 0.218 63.419 63.200 0.001 0.000 0.790 259 S HN 1.027 nan 8.310 nan 0.000 0.504 260 G N 2.391 111.193 108.800 0.004 0.000 2.667 260 G HA2 0.401 4.360 3.960 -0.001 0.000 0.250 260 G HA3 0.401 4.360 3.960 -0.001 0.000 0.250 260 G C -0.317 174.589 174.900 0.010 0.000 1.212 260 G CA -0.289 44.814 45.100 0.005 0.000 0.874 260 G HN 0.424 nan 8.290 nan 0.000 0.561 261 K N -1.257 119.151 120.400 0.014 0.000 2.536 261 K HA 0.712 5.031 4.320 -0.001 0.000 0.269 261 K C -1.051 175.570 176.600 0.035 0.000 0.965 261 K CA -0.972 55.328 56.287 0.021 0.000 0.860 261 K CB 1.683 34.192 32.500 0.015 0.000 1.423 261 K HN 0.586 nan 8.250 nan 0.000 0.438 262 I N 1.737 122.339 120.570 0.053 0.000 2.468 262 I HA 0.414 4.584 4.170 -0.001 0.000 0.284 262 I C -0.614 175.569 176.117 0.111 0.000 1.038 262 I CA -0.577 60.782 61.300 0.099 0.000 1.083 262 I CB 1.825 39.890 38.000 0.109 0.000 1.223 262 I HN 0.785 nan 8.210 nan 0.000 0.443 263 E N 4.987 125.227 120.200 0.067 0.000 2.369 263 E HA 0.459 4.809 4.350 -0.001 0.000 0.270 263 E C -1.103 175.242 176.600 -0.424 0.000 0.909 263 E CA -1.225 55.132 56.400 -0.071 0.000 0.775 263 E CB 2.879 32.536 29.700 -0.072 0.000 1.270 263 E HN 0.339 nan 8.360 nan 0.000 0.445 264 K N 1.157 121.194 120.400 -0.606 0.000 2.143 264 K HA 0.334 4.654 4.320 -0.001 0.000 0.272 264 K C -1.068 175.250 176.600 -0.470 0.000 1.001 264 K CA -0.485 55.195 56.287 -1.012 0.000 0.915 264 K CB 1.028 33.135 32.500 -0.654 0.000 1.047 264 K HN 0.256 nan 8.250 nan 0.000 0.458 265 V N 5.251 124.925 119.914 -0.401 0.000 2.333 265 V HA 0.126 4.246 4.120 -0.001 0.000 0.274 265 V C 0.247 176.219 176.094 -0.204 0.000 1.028 265 V CA -0.705 61.460 62.300 -0.225 0.000 0.851 265 V CB 0.894 32.608 31.823 -0.183 0.000 1.000 265 V HN 0.849 nan 8.190 nan 0.000 0.456 266 E N 0.000 120.109 120.200 -0.152 0.000 2.725 266 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 266 E CA 0.000 56.333 56.400 -0.111 0.000 0.976 266 E CB 0.000 29.652 29.700 -0.081 0.000 0.812 266 E HN 0.000 nan 8.360 nan 0.000 0.440