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 3d2c_1_A DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGSSSNFEGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKYLDG GNKVANVVTL DATA SEQUENCE GGANRLTTDK APPGTDPNQK ILYTSIYSSD DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHMGLLYS SQVYSLIKEG LNGGGQNTN 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.324 175.328 -0.006 0.000 0.993 3 H CA 0.000 55.960 56.048 -0.146 0.000 1.023 3 H CB 0.000 29.492 29.762 -0.449 0.000 1.292 4 N N 2.727 121.548 118.700 0.201 0.000 2.424 4 N HA 0.161 4.901 4.740 -0.000 0.000 0.257 4 N C -2.381 173.241 175.510 0.188 0.000 1.250 4 N CA -1.536 51.600 53.050 0.144 0.000 0.946 4 N CB 0.436 38.988 38.487 0.109 0.000 1.175 4 N HN 0.300 nan 8.380 nan 0.000 0.477 5 P HA 0.075 nan 4.420 nan 0.000 0.269 5 P C -0.634 176.775 177.300 0.181 0.000 1.215 5 P CA -0.055 63.169 63.100 0.207 0.000 0.780 5 P CB 0.644 32.446 31.700 0.169 0.000 0.898 6 V N 3.019 123.054 119.914 0.201 0.000 2.417 6 V HA 0.276 4.396 4.120 -0.000 0.000 0.291 6 V C 0.017 176.175 176.094 0.107 0.000 1.024 6 V CA -0.600 61.755 62.300 0.090 0.000 0.861 6 V CB 1.979 33.784 31.823 -0.031 0.000 0.985 6 V HN 0.191 nan 8.190 nan 0.000 0.436 7 V N 6.354 126.294 119.914 0.042 0.000 2.370 7 V HA 0.473 4.593 4.120 -0.000 0.000 0.283 7 V C -0.000 176.005 176.094 -0.148 0.000 1.023 7 V CA -0.313 62.018 62.300 0.051 0.000 0.857 7 V CB 1.505 33.378 31.823 0.084 0.000 0.985 7 V HN 0.839 nan 8.190 nan 0.000 0.443 8 M N 5.396 124.806 119.600 -0.316 0.000 2.205 8 M HA 0.535 5.015 4.480 -0.000 0.000 0.344 8 M C -0.970 174.944 176.300 -0.643 0.000 1.085 8 M CA -0.591 54.238 55.300 -0.784 0.000 1.001 8 M CB 1.889 33.666 32.600 -1.371 0.000 1.626 8 M HN 0.336 nan 8.290 nan 0.000 0.442 9 V N 3.044 122.721 119.914 -0.395 0.000 2.334 9 V HA 0.276 4.396 4.120 -0.000 0.000 0.281 9 V C -0.229 176.060 176.094 0.325 0.000 1.016 9 V CA -0.896 61.354 62.300 -0.083 0.000 0.832 9 V CB 0.424 32.249 31.823 0.003 0.000 0.999 9 V HN 0.902 nan 8.190 nan 0.000 0.439 10 H N 2.702 122.019 119.070 0.412 0.000 2.597 10 H HA 0.773 5.329 4.556 0.000 0.000 0.370 10 H C 0.531 176.046 175.328 0.311 0.000 1.281 10 H CA 0.167 56.453 56.048 0.396 0.000 1.422 10 H CB 0.802 30.701 29.762 0.230 0.000 1.524 10 H HN 0.644 nan 8.280 nan 0.000 0.607 11 G N -0.184 108.888 108.800 0.454 0.000 2.671 11 G HA2 0.386 4.346 3.960 -0.000 0.000 0.275 11 G HA3 0.386 4.346 3.960 -0.000 0.000 0.275 11 G C -0.299 174.788 174.900 0.312 0.000 1.368 11 G CA -1.213 44.047 45.100 0.265 0.000 1.044 11 G HN 0.727 nan 8.290 nan 0.000 0.543 12 I N 1.136 121.796 120.570 0.151 0.000 2.683 12 I HA 0.177 4.347 4.170 -0.000 0.000 0.286 12 I C 1.594 177.782 176.117 0.118 0.000 1.175 12 I CA 1.673 63.039 61.300 0.110 0.000 1.429 12 I CB 0.551 38.572 38.000 0.035 0.000 1.371 12 I HN 0.901 nan 8.210 nan 0.000 0.569 13 G N 4.287 113.149 108.800 0.102 0.000 2.168 13 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.263 13 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.263 13 G C 0.492 175.405 174.900 0.023 0.000 0.977 13 G CA 0.108 45.243 45.100 0.059 0.000 0.659 13 G HN 0.997 nan 8.290 nan 0.000 0.533 14 G N -1.111 107.713 108.800 0.039 0.000 2.537 14 G HA2 0.774 4.734 3.960 -0.000 0.000 0.297 14 G HA3 0.774 4.734 3.960 -0.000 0.000 0.297 14 G C -0.047 174.431 174.900 -0.704 0.000 1.310 14 G CA 0.689 45.705 45.100 -0.141 0.000 1.027 14 G HN 1.513 nan 8.290 nan 0.000 0.505 15 S N -2.518 112.760 115.700 -0.702 0.000 2.565 15 S HA 0.394 4.864 4.470 -0.000 0.000 0.269 15 S C 1.321 175.793 174.600 -0.213 0.000 1.153 15 S CA 0.526 58.362 58.200 -0.606 0.000 0.835 15 S CB 1.126 64.179 63.200 -0.245 0.000 1.122 15 S HN 1.326 nan 8.310 nan 0.000 0.462 16 S N 1.918 117.605 115.700 -0.022 0.000 2.419 16 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 16 S C 1.862 176.540 174.600 0.131 0.000 1.019 16 S CA 1.823 60.112 58.200 0.148 0.000 0.982 16 S CB -1.064 62.182 63.200 0.077 0.000 0.789 16 S HN 1.319 nan 8.310 nan 0.000 0.490 17 S N 2.398 118.117 115.700 0.031 0.000 2.507 17 S HA -0.018 4.452 4.470 -0.000 0.000 0.235 17 S C 1.498 176.100 174.600 0.005 0.000 0.988 17 S CA 0.669 58.888 58.200 0.032 0.000 0.944 17 S CB -0.682 62.526 63.200 0.013 0.000 0.762 17 S HN 0.498 nan 8.310 nan 0.000 0.526 18 N N 1.258 119.895 118.700 -0.104 0.000 2.364 18 N HA 0.028 4.768 4.740 -0.000 0.000 0.183 18 N C 0.222 175.428 175.510 -0.507 0.000 1.022 18 N CA 0.869 53.740 53.050 -0.298 0.000 0.883 18 N CB -0.504 37.674 38.487 -0.516 0.000 0.965 18 N HN 0.545 nan 8.380 nan 0.000 0.438 19 F N 0.792 120.686 119.950 -0.094 0.000 2.639 19 F HA 0.240 4.767 4.527 0.000 0.000 0.300 19 F C 1.706 177.430 175.800 -0.127 0.000 1.109 19 F CA -0.260 57.648 58.000 -0.154 0.000 1.335 19 F CB 0.336 39.268 39.000 -0.112 0.000 1.014 19 F HN -0.158 nan 8.300 nan 0.000 0.537 20 E N 0.410 120.652 120.200 0.070 0.000 2.110 20 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 20 E C 2.486 179.128 176.600 0.070 0.000 0.988 20 E CA 1.161 57.614 56.400 0.090 0.000 0.804 20 E CB -0.572 29.208 29.700 0.133 0.000 0.745 20 E HN 0.462 nan 8.360 nan 0.000 0.458 21 G N 1.313 110.155 108.800 0.070 0.000 2.414 21 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 21 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 21 G C 1.779 176.541 174.900 -0.231 0.000 1.188 21 G CA 0.604 45.763 45.100 0.099 0.000 0.783 21 G HN 0.195 nan 8.290 nan 0.000 0.537 22 I N 0.516 120.884 120.570 -0.338 0.000 2.264 22 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 22 I C 2.718 178.665 176.117 -0.283 0.000 1.111 22 I CA 1.494 62.524 61.300 -0.450 0.000 1.382 22 I CB -0.161 37.759 38.000 -0.133 0.000 1.060 22 I HN 0.175 nan 8.210 nan 0.000 0.418 23 K N 0.784 121.097 120.400 -0.144 0.000 2.002 23 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 23 K C 2.299 178.832 176.600 -0.112 0.000 1.048 23 K CA 1.899 58.115 56.287 -0.118 0.000 0.930 23 K CB -0.013 32.459 32.500 -0.047 0.000 0.714 23 K HN 0.127 nan 8.250 nan 0.000 0.438 24 S N 0.044 115.703 115.700 -0.069 0.000 2.359 24 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 24 S C 1.642 176.206 174.600 -0.060 0.000 1.035 24 S CA 1.478 59.659 58.200 -0.032 0.000 1.018 24 S CB -0.556 62.663 63.200 0.031 0.000 0.876 24 S HN 0.436 nan 8.310 nan 0.000 0.448 25 Y N 2.340 122.478 120.300 -0.270 0.000 2.128 25 Y HA -0.136 4.414 4.550 -0.000 0.000 0.284 25 Y C 1.900 177.667 175.900 -0.221 0.000 1.154 25 Y CA 1.350 59.268 58.100 -0.304 0.000 1.149 25 Y CB -0.568 37.449 38.460 -0.739 0.000 0.976 25 Y HN 0.147 nan 8.280 nan 0.000 0.505 26 L N -1.133 119.833 121.223 -0.428 0.000 2.083 26 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 26 L C 2.349 179.150 176.870 -0.116 0.000 1.083 26 L CA 1.145 55.687 54.840 -0.496 0.000 0.752 26 L CB -0.756 40.901 42.059 -0.669 0.000 0.899 26 L HN 0.144 nan 8.230 nan 0.000 0.433 27 V N -0.165 119.702 119.914 -0.079 0.000 2.407 27 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 27 V C 2.667 178.759 176.094 -0.004 0.000 1.055 27 V CA 1.950 64.260 62.300 0.017 0.000 1.049 27 V CB -0.565 31.256 31.823 -0.005 0.000 0.662 27 V HN 0.636 nan 8.190 nan 0.000 0.455 28 S N -0.417 115.238 115.700 -0.075 0.000 2.474 28 S HA -0.180 4.290 4.470 -0.000 0.000 0.235 28 S C 1.645 176.200 174.600 -0.074 0.000 0.997 28 S CA 0.872 59.033 58.200 -0.064 0.000 0.949 28 S CB -0.254 62.909 63.200 -0.060 0.000 0.766 28 S HN 0.590 nan 8.310 nan 0.000 0.517 29 Q N 0.415 120.154 119.800 -0.101 0.000 2.280 29 Q HA 0.338 4.678 4.340 -0.000 0.000 0.201 29 Q C 1.340 177.432 176.000 0.153 0.000 0.890 29 Q CA 0.649 56.455 55.803 0.005 0.000 0.947 29 Q CB 0.441 29.141 28.738 -0.063 0.000 1.081 29 Q HN 0.788 nan 8.270 nan 0.000 0.502 30 G N -0.775 108.103 108.800 0.129 0.000 2.192 30 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.193 30 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.193 30 G C -0.282 174.657 174.900 0.066 0.000 0.999 30 G CA -0.617 44.516 45.100 0.055 0.000 0.659 30 G HN 0.188 nan 8.290 nan 0.000 0.503 31 W N 1.677 122.968 121.300 -0.016 0.000 2.261 31 W HA 0.592 5.252 4.660 0.000 0.000 0.323 31 W C 0.363 176.869 176.519 -0.022 0.000 1.243 31 W CA 0.025 57.365 57.345 -0.009 0.000 1.210 31 W CB 1.298 30.666 29.460 -0.152 0.000 1.149 31 W HN 0.096 nan 8.180 nan 0.000 0.562 32 S N 2.777 118.580 115.700 0.172 0.000 2.505 32 S HA 0.064 4.534 4.470 -0.000 0.000 0.276 32 S C 1.315 175.947 174.600 0.054 0.000 1.274 32 S CA -0.458 57.789 58.200 0.078 0.000 1.053 32 S CB 1.331 64.558 63.200 0.044 0.000 0.919 32 S HN 0.441 nan 8.310 nan 0.000 0.490 33 R N 2.426 122.934 120.500 0.012 0.000 2.103 33 R HA -0.176 4.165 4.340 -0.000 0.000 0.242 33 R C 1.118 177.358 176.300 -0.100 0.000 1.142 33 R CA 2.106 58.186 56.100 -0.034 0.000 0.960 33 R CB -0.235 30.045 30.300 -0.033 0.000 0.858 33 R HN 0.770 nan 8.270 nan 0.000 0.439 34 D N -0.566 119.777 120.400 -0.094 0.000 2.352 34 D HA -0.076 4.564 4.640 -0.000 0.000 0.232 34 D C 0.430 176.592 176.300 -0.230 0.000 1.055 34 D CA 0.502 54.401 54.000 -0.168 0.000 0.891 34 D CB 0.240 40.987 40.800 -0.088 0.000 0.897 34 D HN 0.046 nan 8.370 nan 0.000 0.529 35 K N 0.121 120.441 120.400 -0.133 0.000 2.478 35 K HA 0.285 4.605 4.320 -0.000 0.000 0.205 35 K C -0.201 176.410 176.600 0.019 0.000 1.033 35 K CA -0.241 56.055 56.287 0.016 0.000 1.091 35 K CB 1.189 33.765 32.500 0.127 0.000 0.844 35 K HN 0.249 nan 8.250 nan 0.000 0.507 36 L N 1.451 122.543 121.223 -0.218 0.000 2.319 36 L HA 0.429 4.769 4.340 -0.000 0.000 0.281 36 L C -0.986 175.724 176.870 -0.267 0.000 1.005 36 L CA -0.983 53.783 54.840 -0.123 0.000 0.828 36 L CB 0.775 42.767 42.059 -0.111 0.000 1.227 36 L HN -0.050 nan 8.230 nan 0.000 0.415 37 Y N 1.669 121.978 120.300 0.015 0.000 2.509 37 Y HA 0.764 5.314 4.550 -0.000 0.000 0.341 37 Y C 0.173 176.113 175.900 0.066 0.000 1.038 37 Y CA -0.953 57.211 58.100 0.106 0.000 1.089 37 Y CB 2.235 40.800 38.460 0.175 0.000 1.241 37 Y HN 0.533 nan 8.280 nan 0.000 0.468 38 A N 1.909 124.868 122.820 0.233 0.000 2.375 38 A HA 0.620 4.940 4.320 -0.000 0.000 0.295 38 A C -1.265 176.166 177.584 -0.255 0.000 1.066 38 A CA -0.714 51.292 52.037 -0.052 0.000 0.722 38 A CB 1.025 20.037 19.000 0.020 0.000 1.206 38 A HN 0.633 nan 8.150 nan 0.000 0.435 39 V N 1.718 121.168 119.914 -0.773 0.000 3.133 39 V HA 0.404 4.524 4.120 -0.000 0.000 0.305 39 V C -0.649 175.094 176.094 -0.585 0.000 1.084 39 V CA -0.167 61.387 62.300 -1.244 0.000 1.089 39 V CB 1.450 32.251 31.823 -1.703 0.000 1.073 39 V HN 0.845 nan 8.190 nan 0.000 0.477 40 D N 3.307 123.421 120.400 -0.476 0.000 2.542 40 D HA 0.303 4.943 4.640 -0.000 0.000 0.252 40 D C -1.184 175.072 176.300 -0.073 0.000 1.222 40 D CA -0.050 53.897 54.000 -0.088 0.000 0.895 40 D CB 1.268 42.074 40.800 0.010 0.000 1.207 40 D HN 0.317 nan 8.370 nan 0.000 0.558 41 F N 2.602 122.674 119.950 0.203 0.000 2.410 41 F HA 0.173 4.700 4.527 -0.000 0.000 0.348 41 F C 1.757 177.540 175.800 -0.028 0.000 1.106 41 F CA -0.943 56.991 58.000 -0.109 0.000 1.163 41 F CB 0.613 39.446 39.000 -0.279 0.000 1.129 41 F HN 0.463 nan 8.300 nan 0.000 0.516 42 W N 0.508 121.963 121.300 0.258 0.000 2.476 42 W HA -0.017 4.643 4.660 -0.000 0.000 0.281 42 W C 0.273 176.873 176.519 0.134 0.000 1.230 42 W CA 0.249 57.687 57.345 0.154 0.000 1.287 42 W CB -0.532 28.992 29.460 0.106 0.000 1.108 42 W HN 0.344 nan 8.180 nan 0.000 0.567 43 D N 2.662 122.809 120.400 -0.422 0.000 2.416 43 D HA 0.014 4.654 4.640 -0.000 0.000 0.240 43 D C 0.989 177.217 176.300 -0.121 0.000 1.250 43 D CA 0.200 54.010 54.000 -0.316 0.000 0.967 43 D CB 0.757 41.092 40.800 -0.775 0.000 1.059 43 D HN -0.213 nan 8.370 nan 0.000 0.512 44 K N 1.459 121.882 120.400 0.038 0.000 2.574 44 K HA -0.040 4.280 4.320 -0.000 0.000 0.193 44 K C 1.523 178.136 176.600 0.022 0.000 1.035 44 K CA 0.392 56.721 56.287 0.069 0.000 0.982 44 K CB -0.290 32.260 32.500 0.084 0.000 0.795 44 K HN 0.491 nan 8.250 nan 0.000 0.491 45 T N -3.508 111.026 114.554 -0.033 0.000 3.086 45 T HA 0.148 4.498 4.350 -0.000 0.000 0.250 45 T C 1.249 175.887 174.700 -0.103 0.000 1.074 45 T CA 0.463 62.534 62.100 -0.048 0.000 0.988 45 T CB 0.074 68.919 68.868 -0.039 0.000 0.988 45 T HN 0.252 nan 8.240 nan 0.000 0.530 46 G N 2.547 111.242 108.800 -0.175 0.000 2.249 46 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.273 46 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.273 46 G C 0.192 174.906 174.900 -0.311 0.000 1.036 46 G CA 0.469 45.404 45.100 -0.276 0.000 0.824 46 G HN 1.217 nan 8.290 nan 0.000 0.504 47 T N -2.107 112.271 114.554 -0.293 0.000 2.901 47 T HA 0.374 4.724 4.350 -0.000 0.000 0.301 47 T C 1.513 175.989 174.700 -0.375 0.000 1.012 47 T CA 0.093 62.038 62.100 -0.258 0.000 1.135 47 T CB 1.174 69.960 68.868 -0.137 0.000 0.936 47 T HN 0.102 nan 8.240 nan 0.000 0.539 48 N N 1.204 119.633 118.700 -0.452 0.000 2.166 48 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 48 N C 1.371 176.503 175.510 -0.631 0.000 1.019 48 N CA 1.249 53.838 53.050 -0.767 0.000 0.856 48 N CB -0.732 36.934 38.487 -1.368 0.000 0.993 48 N HN 0.841 nan 8.380 nan 0.000 0.426 49 Y N 2.277 122.297 120.300 -0.467 0.000 2.102 49 Y HA -0.252 4.298 4.550 -0.000 0.000 0.280 49 Y C 1.882 177.714 175.900 -0.114 0.000 1.178 49 Y CA 1.817 59.796 58.100 -0.201 0.000 1.146 49 Y CB -0.385 38.001 38.460 -0.123 0.000 0.968 49 Y HN 0.076 nan 8.280 nan 0.000 0.504 50 N N -0.073 118.431 118.700 -0.327 0.000 2.258 50 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 50 N C 1.502 176.748 175.510 -0.439 0.000 1.029 50 N CA 1.351 54.151 53.050 -0.417 0.000 0.857 50 N CB -0.623 37.566 38.487 -0.497 0.000 1.008 50 N HN 0.561 nan 8.380 nan 0.000 0.433 51 N N 0.591 118.920 118.700 -0.619 0.000 2.142 51 N HA -0.081 4.659 4.740 -0.000 0.000 0.186 51 N C 1.897 177.218 175.510 -0.315 0.000 1.023 51 N CA 0.855 53.404 53.050 -0.834 0.000 0.852 51 N CB -0.122 37.438 38.487 -1.545 0.000 0.998 51 N HN 0.191 nan 8.380 nan 0.000 0.424 52 G N 2.312 111.023 108.800 -0.148 0.000 2.514 52 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 52 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 52 G C -0.829 174.182 174.900 0.185 0.000 1.198 52 G CA 0.818 46.051 45.100 0.222 0.000 0.780 52 G HN 0.295 nan 8.290 nan 0.000 0.565 53 P HA -0.040 nan 4.420 nan 0.000 0.215 53 P C 2.172 179.545 177.300 0.122 0.000 1.153 53 P CA 0.875 64.046 63.100 0.119 0.000 0.853 53 P CB -0.106 31.630 31.700 0.061 0.000 0.788 54 V N -0.461 119.535 119.914 0.137 0.000 2.332 54 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 54 V C 2.363 178.565 176.094 0.180 0.000 1.055 54 V CA 1.653 64.083 62.300 0.217 0.000 1.038 54 V CB -1.212 30.800 31.823 0.314 0.000 0.651 54 V HN 0.073 nan 8.190 nan 0.000 0.450 55 L N 0.059 121.380 121.223 0.163 0.000 2.046 55 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 55 L C 2.625 179.356 176.870 -0.231 0.000 1.077 55 L CA 2.404 57.224 54.840 -0.032 0.000 0.747 55 L CB -0.926 41.088 42.059 -0.075 0.000 0.896 55 L HN 0.327 nan 8.230 nan 0.000 0.432 56 S N -0.535 115.037 115.700 -0.214 0.000 2.359 56 S HA -0.226 4.244 4.470 -0.000 0.000 0.224 56 S C 2.154 176.764 174.600 0.017 0.000 1.035 56 S CA 1.526 59.666 58.200 -0.099 0.000 1.018 56 S CB -0.234 63.095 63.200 0.216 0.000 0.876 56 S HN 0.571 nan 8.310 nan 0.000 0.448 57 R N -0.995 119.544 120.500 0.064 0.000 2.115 57 R HA -0.000 4.340 4.340 -0.000 0.000 0.230 57 R C 2.064 178.396 176.300 0.053 0.000 1.111 57 R CA 1.345 57.487 56.100 0.070 0.000 0.976 57 R CB -0.472 29.888 30.300 0.100 0.000 0.870 57 R HN 0.506 nan 8.270 nan 0.000 0.445 58 F N 1.087 120.985 119.950 -0.086 0.000 2.128 58 F HA -0.144 4.383 4.527 0.000 0.000 0.295 58 F C 2.130 177.828 175.800 -0.170 0.000 1.100 58 F CA 1.068 58.994 58.000 -0.122 0.000 1.260 58 F CB -0.161 38.750 39.000 -0.150 0.000 1.009 58 F HN -0.310 nan 8.300 nan 0.000 0.476 59 V N 0.233 120.123 119.914 -0.041 0.000 2.295 59 V HA -0.328 3.792 4.120 -0.000 0.000 0.246 59 V C 2.350 178.356 176.094 -0.147 0.000 1.049 59 V CA 2.168 64.398 62.300 -0.116 0.000 1.024 59 V CB -0.818 30.963 31.823 -0.070 0.000 0.648 59 V HN 0.341 nan 8.190 nan 0.000 0.447 60 Q N 0.608 120.362 119.800 -0.075 0.000 2.135 60 Q HA -0.236 4.104 4.340 -0.000 0.000 0.204 60 Q C 2.203 178.123 176.000 -0.134 0.000 0.981 60 Q CA 2.071 57.838 55.803 -0.061 0.000 0.856 60 Q CB -0.460 28.274 28.738 -0.007 0.000 0.902 60 Q HN 0.615 nan 8.270 nan 0.000 0.425 61 K N -0.970 119.309 120.400 -0.202 0.000 2.057 61 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 61 K C 1.855 178.246 176.600 -0.349 0.000 1.049 61 K CA 1.436 57.571 56.287 -0.253 0.000 0.931 61 K CB -0.063 32.250 32.500 -0.312 0.000 0.714 61 K HN 0.155 nan 8.250 nan 0.000 0.440 62 V N 1.856 121.454 119.914 -0.527 0.000 2.295 62 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 62 V C 2.339 178.226 176.094 -0.345 0.000 1.049 62 V CA 1.645 63.552 62.300 -0.655 0.000 1.024 62 V CB -0.362 30.955 31.823 -0.843 0.000 0.648 62 V HN 0.323 nan 8.190 nan 0.000 0.447 63 L N -0.209 120.880 121.223 -0.223 0.000 2.046 63 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 63 L C 2.367 179.181 176.870 -0.093 0.000 1.077 63 L CA 1.594 56.363 54.840 -0.118 0.000 0.747 63 L CB -0.763 41.254 42.059 -0.070 0.000 0.896 63 L HN 0.349 nan 8.230 nan 0.000 0.432 64 D N -0.382 119.956 120.400 -0.103 0.000 2.117 64 D HA -0.208 4.432 4.640 -0.000 0.000 0.198 64 D C 2.036 178.295 176.300 -0.067 0.000 0.982 64 D CA 1.119 55.075 54.000 -0.072 0.000 0.828 64 D CB -0.013 40.746 40.800 -0.069 0.000 0.967 64 D HN 0.405 nan 8.370 nan 0.000 0.464 65 E N 0.152 120.295 120.200 -0.095 0.000 2.072 65 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 65 E C 1.759 178.345 176.600 -0.024 0.000 0.982 65 E CA 1.610 57.974 56.400 -0.059 0.000 0.803 65 E CB 0.164 29.819 29.700 -0.076 0.000 0.755 65 E HN 0.329 nan 8.360 nan 0.000 0.453 66 T N -3.610 110.923 114.554 -0.034 0.000 3.051 66 T HA 0.213 4.563 4.350 -0.000 0.000 0.255 66 T C 1.529 176.226 174.700 -0.005 0.000 1.085 66 T CA 0.718 62.822 62.100 0.006 0.000 1.109 66 T CB 0.353 69.238 68.868 0.027 0.000 0.921 66 T HN 0.336 nan 8.240 nan 0.000 0.488 67 G N 1.555 110.341 108.800 -0.023 0.000 2.155 67 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.257 67 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.257 67 G C 0.326 175.218 174.900 -0.014 0.000 0.983 67 G CA 0.103 45.192 45.100 -0.018 0.000 0.676 67 G HN 1.186 nan 8.290 nan 0.000 0.528 68 A N -0.560 122.252 122.820 -0.013 0.000 2.366 68 A HA 0.707 5.027 4.320 -0.000 0.000 0.249 68 A C 1.321 178.901 177.584 -0.007 0.000 1.084 68 A CA 1.067 53.102 52.037 -0.004 0.000 0.794 68 A CB 0.431 19.435 19.000 0.007 0.000 1.034 68 A HN 0.330 nan 8.150 nan 0.000 0.491 69 K N -0.315 120.084 120.400 -0.001 0.000 2.116 69 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 69 K C 0.057 176.660 176.600 0.004 0.000 1.052 69 K CA 1.205 57.492 56.287 -0.001 0.000 0.952 69 K CB -0.030 32.469 32.500 -0.001 0.000 0.729 69 K HN 0.686 nan 8.250 nan 0.000 0.446 70 K N -0.240 120.166 120.400 0.010 0.000 2.533 70 K HA 0.269 4.589 4.320 -0.000 0.000 0.272 70 K C -1.247 175.370 176.600 0.027 0.000 0.985 70 K CA -0.845 55.453 56.287 0.019 0.000 0.876 70 K CB 2.552 35.062 32.500 0.017 0.000 1.452 70 K HN -0.125 nan 8.250 nan 0.000 0.439 71 V N -2.197 117.739 119.914 0.035 0.000 3.019 71 V HA 0.620 4.740 4.120 -0.000 0.000 0.317 71 V C -0.989 175.133 176.094 0.047 0.000 1.094 71 V CA -0.724 61.601 62.300 0.043 0.000 1.000 71 V CB 1.934 33.772 31.823 0.026 0.000 1.060 71 V HN 0.599 nan 8.190 nan 0.000 0.443 72 D N 1.029 121.461 120.400 0.052 0.000 2.228 72 D HA 0.716 5.356 4.640 -0.000 0.000 0.247 72 D C -0.734 175.570 176.300 0.008 0.000 0.995 72 D CA -0.045 53.973 54.000 0.029 0.000 0.903 72 D CB 2.269 43.100 40.800 0.052 0.000 1.205 72 D HN 0.650 nan 8.370 nan 0.000 0.459 73 I N 0.815 121.377 120.570 -0.013 0.000 2.545 73 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 73 I C -0.805 175.284 176.117 -0.047 0.000 1.040 73 I CA -0.944 60.340 61.300 -0.026 0.000 1.068 73 I CB 2.353 40.369 38.000 0.026 0.000 1.251 73 I HN -0.095 nan 8.210 nan 0.000 0.424 74 V N 5.265 125.114 119.914 -0.108 0.000 2.407 74 V HA 0.735 4.855 4.120 -0.000 0.000 0.291 74 V C -0.050 176.013 176.094 -0.053 0.000 1.018 74 V CA -0.421 61.829 62.300 -0.083 0.000 0.842 74 V CB 1.410 33.138 31.823 -0.157 0.000 0.996 74 V HN 0.809 nan 8.190 nan 0.000 0.426 75 A N 3.594 126.476 122.820 0.102 0.000 2.365 75 A HA 0.754 5.074 4.320 -0.000 0.000 0.318 75 A C -0.890 176.883 177.584 0.315 0.000 1.091 75 A CA -0.587 51.573 52.037 0.205 0.000 0.763 75 A CB 1.273 20.365 19.000 0.154 0.000 1.248 75 A HN 0.930 nan 8.150 nan 0.000 0.442 76 H N 1.826 121.059 119.070 0.272 0.000 2.469 76 H HA 0.500 5.056 4.556 -0.000 0.000 0.342 76 H C 0.947 176.356 175.328 0.135 0.000 1.115 76 H CA 0.587 56.726 56.048 0.151 0.000 1.204 76 H CB 1.554 31.349 29.762 0.054 0.000 1.492 76 H HN 1.100 nan 8.280 nan 0.000 0.499 77 S N 2.883 118.383 115.700 -0.334 0.000 4.137 77 S HA -0.400 4.070 4.470 -0.000 0.000 0.550 77 S C 1.646 176.229 174.600 -0.028 0.000 1.887 77 S CA 2.194 60.290 58.200 -0.173 0.000 4.230 77 S CB -0.955 62.101 63.200 -0.241 0.000 0.378 77 S HN 0.809 nan 8.310 nan 0.000 0.490 78 M N 2.439 122.027 119.600 -0.020 0.000 2.446 78 M HA 0.139 4.619 4.480 -0.000 0.000 0.263 78 M C 1.811 178.108 176.300 -0.004 0.000 1.066 78 M CA 2.392 57.680 55.300 -0.021 0.000 1.087 78 M CB -1.148 31.427 32.600 -0.042 0.000 1.406 78 M HN 0.580 nan 8.290 nan 0.000 0.459 79 G N -1.063 107.769 108.800 0.054 0.000 2.448 79 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.219 79 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.219 79 G C 1.472 176.437 174.900 0.109 0.000 1.127 79 G CA 0.670 45.837 45.100 0.111 0.000 0.766 79 G HN 0.613 nan 8.290 nan 0.000 0.552 80 G N 0.980 109.837 108.800 0.095 0.000 2.402 80 G HA2 0.096 4.056 3.960 -0.000 0.000 0.216 80 G HA3 0.096 4.056 3.960 -0.000 0.000 0.216 80 G C 2.012 176.972 174.900 0.100 0.000 1.162 80 G CA 1.374 46.540 45.100 0.110 0.000 0.777 80 G HN 0.571 nan 8.290 nan 0.000 0.539 81 A N 1.351 124.204 122.820 0.054 0.000 1.898 81 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 81 A C 2.270 179.896 177.584 0.070 0.000 1.181 81 A CA 1.809 53.873 52.037 0.045 0.000 0.620 81 A CB -0.419 18.572 19.000 -0.015 0.000 0.819 81 A HN 0.329 nan 8.150 nan 0.000 0.442 82 N N -0.090 118.621 118.700 0.017 0.000 2.166 82 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 82 N C 1.711 177.339 175.510 0.197 0.000 1.019 82 N CA 1.893 54.950 53.050 0.012 0.000 0.856 82 N CB -0.851 37.553 38.487 -0.138 0.000 0.993 82 N HN 0.485 nan 8.380 nan 0.000 0.426 83 T N 1.889 116.561 114.554 0.197 0.000 2.674 83 T HA 0.016 4.366 4.350 -0.000 0.000 0.265 83 T C 2.138 177.031 174.700 0.322 0.000 1.039 83 T CA 0.699 62.959 62.100 0.268 0.000 1.150 83 T CB -0.284 68.712 68.868 0.213 0.000 0.864 83 T HN 0.125 nan 8.240 nan 0.000 0.427 84 L N -0.262 121.120 121.223 0.265 0.000 2.131 84 L HA -0.088 4.252 4.340 -0.000 0.000 0.210 84 L C 2.350 179.393 176.870 0.289 0.000 1.092 84 L CA 1.348 56.336 54.840 0.246 0.000 0.759 84 L CB -0.615 41.548 42.059 0.174 0.000 0.903 84 L HN 0.282 nan 8.230 nan 0.000 0.435 85 Y N -0.050 120.366 120.300 0.192 0.000 2.114 85 Y HA -0.376 4.174 4.550 0.000 0.000 0.284 85 Y C 2.726 178.792 175.900 0.278 0.000 1.143 85 Y CA 1.808 60.048 58.100 0.234 0.000 1.135 85 Y CB -0.595 37.918 38.460 0.088 0.000 0.980 85 Y HN 0.181 nan 8.280 nan 0.000 0.499 86 Y N 0.412 120.840 120.300 0.213 0.000 2.207 86 Y HA -0.271 4.279 4.550 0.000 0.000 0.287 86 Y C 1.966 177.889 175.900 0.037 0.000 1.156 86 Y CA 1.995 60.154 58.100 0.098 0.000 1.182 86 Y CB -0.688 37.863 38.460 0.152 0.000 0.979 86 Y HN 0.237 nan 8.280 nan 0.000 0.521 87 I N -0.074 120.399 120.570 -0.162 0.000 2.333 87 I HA -0.188 3.982 4.170 -0.000 0.000 0.246 87 I C 2.564 178.564 176.117 -0.194 0.000 1.106 87 I CA 1.389 62.529 61.300 -0.268 0.000 1.411 87 I CB -0.335 37.655 38.000 -0.018 0.000 1.082 87 I HN 0.111 nan 8.210 nan 0.000 0.420 88 K N 0.453 120.786 120.400 -0.112 0.000 2.044 88 K HA -0.118 4.202 4.320 -0.000 0.000 0.204 88 K C 1.797 178.115 176.600 -0.471 0.000 1.049 88 K CA 1.475 57.608 56.287 -0.256 0.000 0.945 88 K CB 0.054 32.431 32.500 -0.206 0.000 0.724 88 K HN 0.186 nan 8.250 nan 0.000 0.440 89 Y N 0.128 120.251 120.300 -0.295 0.000 2.458 89 Y HA 0.243 4.793 4.550 0.000 0.000 0.254 89 Y C 1.000 176.711 175.900 -0.314 0.000 1.120 89 Y CA -0.237 57.657 58.100 -0.344 0.000 1.282 89 Y CB 0.450 38.582 38.460 -0.548 0.000 1.109 89 Y HN -0.071 nan 8.280 nan 0.000 0.526 90 L N -0.388 120.721 121.223 -0.189 0.000 2.798 90 L HA 0.237 4.577 4.340 -0.000 0.000 0.230 90 L C 0.792 177.559 176.870 -0.172 0.000 1.868 90 L CA -0.573 54.197 54.840 -0.117 0.000 2.126 90 L CB 0.293 42.369 42.059 0.027 0.000 2.569 90 L HN -0.028 nan 8.230 nan 0.000 0.592 91 D N -0.394 119.927 120.400 -0.131 0.000 2.370 91 D HA 0.011 4.651 4.640 -0.000 0.000 0.230 91 D C 1.148 177.254 176.300 -0.323 0.000 1.143 91 D CA 0.242 54.157 54.000 -0.142 0.000 0.834 91 D CB 0.202 41.008 40.800 0.008 0.000 0.944 91 D HN 0.592 nan 8.370 nan 0.000 0.504 92 G N 0.635 108.934 108.800 -0.834 0.000 2.623 92 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.214 92 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.214 92 G C 1.575 176.247 174.900 -0.381 0.000 1.138 92 G CA 0.299 44.789 45.100 -1.018 0.000 0.794 92 G HN 0.390 nan 8.290 nan 0.000 0.535 93 G N 1.685 110.316 108.800 -0.281 0.000 2.562 93 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.223 93 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.223 93 G C 1.340 176.187 174.900 -0.088 0.000 1.102 93 G CA 1.409 46.421 45.100 -0.147 0.000 0.742 93 G HN 0.651 nan 8.290 nan 0.000 0.587 94 N N -1.242 117.409 118.700 -0.080 0.000 2.241 94 N HA 0.126 4.866 4.740 -0.000 0.000 0.238 94 N C 0.777 176.274 175.510 -0.021 0.000 1.244 94 N CA -0.190 52.835 53.050 -0.042 0.000 0.880 94 N CB 0.324 38.790 38.487 -0.035 0.000 1.179 94 N HN 0.247 nan 8.380 nan 0.000 0.513 95 K N 0.113 120.505 120.400 -0.014 0.000 2.402 95 K HA 0.288 4.608 4.320 -0.000 0.000 0.204 95 K C -0.480 176.153 176.600 0.056 0.000 1.056 95 K CA 0.000 56.309 56.287 0.035 0.000 1.069 95 K CB 1.816 34.372 32.500 0.092 0.000 0.888 95 K HN -0.066 nan 8.250 nan 0.000 0.546 96 V N 0.607 120.537 119.914 0.026 0.000 2.656 96 V HA 0.397 4.517 4.120 -0.000 0.000 0.307 96 V C 0.219 176.299 176.094 -0.022 0.000 1.051 96 V CA -0.486 61.828 62.300 0.024 0.000 0.893 96 V CB 1.601 33.447 31.823 0.038 0.000 0.999 96 V HN 0.175 nan 8.190 nan 0.000 0.426 97 A N 3.897 126.703 122.820 -0.024 0.000 2.010 97 A HA 0.394 4.714 4.320 -0.000 0.000 0.210 97 A C 0.709 178.242 177.584 -0.083 0.000 1.479 97 A CA 0.244 52.259 52.037 -0.036 0.000 0.748 97 A CB 0.143 19.143 19.000 0.001 0.000 1.125 97 A HN 0.677 nan 8.150 nan 0.000 0.522 98 N N -0.106 118.555 118.700 -0.065 0.000 2.362 98 N HA 0.534 5.274 4.740 -0.000 0.000 0.298 98 N C -1.597 173.834 175.510 -0.133 0.000 1.048 98 N CA -0.070 52.922 53.050 -0.098 0.000 0.858 98 N CB 2.315 40.794 38.487 -0.014 0.000 1.218 98 N HN 0.048 nan 8.380 nan 0.000 0.488 99 V N 1.801 121.581 119.914 -0.224 0.000 2.588 99 V HA 0.478 4.598 4.120 -0.000 0.000 0.304 99 V C -0.317 175.757 176.094 -0.032 0.000 1.042 99 V CA -0.736 61.469 62.300 -0.158 0.000 0.877 99 V CB 2.131 33.773 31.823 -0.301 0.000 0.996 99 V HN 0.319 nan 8.190 nan 0.000 0.425 100 V N 3.672 123.599 119.914 0.022 0.000 2.531 100 V HA 0.671 4.791 4.120 -0.000 0.000 0.301 100 V C 0.050 176.201 176.094 0.095 0.000 1.034 100 V CA -0.439 61.896 62.300 0.058 0.000 0.865 100 V CB 2.260 34.095 31.823 0.020 0.000 0.995 100 V HN 1.017 nan 8.190 nan 0.000 0.424 101 T N 3.064 117.697 114.554 0.131 0.000 2.885 101 T HA 0.835 5.185 4.350 -0.000 0.000 0.285 101 T C -0.848 173.942 174.700 0.151 0.000 1.019 101 T CA -0.740 61.450 62.100 0.151 0.000 1.010 101 T CB 1.612 70.576 68.868 0.160 0.000 1.022 101 T HN 0.389 nan 8.240 nan 0.000 0.466 102 L N 2.313 123.641 121.223 0.175 0.000 2.342 102 L HA 0.639 4.979 4.340 -0.000 0.000 0.276 102 L C 1.176 178.149 176.870 0.173 0.000 0.997 102 L CA -0.964 53.980 54.840 0.175 0.000 0.838 102 L CB 1.169 43.346 42.059 0.196 0.000 1.224 102 L HN 1.167 nan 8.230 nan 0.000 0.416 103 G N 2.152 111.059 108.800 0.178 0.000 2.305 103 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.287 103 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.287 103 G C 0.551 175.537 174.900 0.143 0.000 1.036 103 G CA 0.182 45.397 45.100 0.192 0.000 0.887 103 G HN 0.962 nan 8.290 nan 0.000 0.505 104 G N -0.620 108.251 108.800 0.118 0.000 2.398 104 G HA2 0.607 4.567 3.960 -0.000 0.000 0.246 104 G HA3 0.607 4.567 3.960 -0.000 0.000 0.246 104 G C 0.765 175.687 174.900 0.037 0.000 1.289 104 G CA 0.442 45.586 45.100 0.074 0.000 0.869 104 G HN 1.603 nan 8.290 nan 0.000 0.543 105 A N 3.148 125.979 122.820 0.017 0.000 3.117 105 A HA 0.171 4.491 4.320 -0.000 0.000 0.255 105 A C 1.685 179.261 177.584 -0.013 0.000 1.583 105 A CA -0.476 51.555 52.037 -0.009 0.000 1.234 105 A CB -0.478 18.509 19.000 -0.022 0.000 1.076 105 A HN 0.640 nan 8.150 nan 0.000 0.653 106 N N 1.293 119.984 118.700 -0.015 0.000 2.069 106 N HA -0.184 4.556 4.740 -0.000 0.000 0.191 106 N C 1.410 176.898 175.510 -0.036 0.000 1.031 106 N CA 1.360 54.401 53.050 -0.015 0.000 0.852 106 N CB -0.256 38.218 38.487 -0.023 0.000 1.018 106 N HN 0.633 nan 8.380 nan 0.000 0.423 107 R N 0.500 120.950 120.500 -0.082 0.000 2.377 107 R HA 0.045 4.385 4.340 -0.000 0.000 0.207 107 R C 1.435 177.721 176.300 -0.025 0.000 1.075 107 R CA 0.059 56.110 56.100 -0.082 0.000 1.035 107 R CB -0.069 30.128 30.300 -0.171 0.000 0.857 107 R HN 0.181 nan 8.270 nan 0.000 0.475 108 L N -0.231 120.982 121.223 -0.017 0.000 2.291 108 L HA -0.088 4.252 4.340 -0.000 0.000 0.214 108 L C 1.449 178.317 176.870 -0.004 0.000 1.120 108 L CA 1.768 56.600 54.840 -0.014 0.000 0.799 108 L CB -0.404 41.637 42.059 -0.030 0.000 0.925 108 L HN 0.172 nan 8.230 nan 0.000 0.446 109 T N -2.374 112.195 114.554 0.024 0.000 3.071 109 T HA 0.059 4.409 4.350 -0.000 0.000 0.239 109 T C 0.765 175.531 174.700 0.110 0.000 0.997 109 T CA 0.588 62.736 62.100 0.079 0.000 1.134 109 T CB 0.919 69.872 68.868 0.141 0.000 0.928 109 T HN 0.236 nan 8.240 nan 0.000 0.453 110 T N 0.922 115.513 114.554 0.060 0.000 2.786 110 T HA 0.304 4.654 4.350 -0.000 0.000 0.316 110 T C -1.183 173.498 174.700 -0.032 0.000 1.503 110 T CA -0.435 61.688 62.100 0.038 0.000 1.019 110 T CB 1.722 70.622 68.868 0.055 0.000 1.415 110 T HN 0.130 nan 8.240 nan 0.000 0.496 111 D N 0.958 121.329 120.400 -0.049 0.000 2.379 111 D HA 0.193 4.833 4.640 -0.000 0.000 0.208 111 D C 0.067 176.304 176.300 -0.106 0.000 1.065 111 D CA -0.004 53.939 54.000 -0.094 0.000 0.848 111 D CB 0.477 41.230 40.800 -0.078 0.000 0.949 111 D HN 0.412 nan 8.370 nan 0.000 0.509 112 K N 0.531 120.869 120.400 -0.102 0.000 2.324 112 K HA 0.611 4.931 4.320 -0.000 0.000 0.253 112 K C -0.795 175.680 176.600 -0.208 0.000 0.932 112 K CA -0.930 55.280 56.287 -0.128 0.000 0.799 112 K CB 2.631 35.078 32.500 -0.088 0.000 1.154 112 K HN -0.007 nan 8.250 nan 0.000 0.425 113 A N 4.248 126.891 122.820 -0.295 0.000 2.526 113 A HA 0.154 4.474 4.320 -0.000 0.000 0.267 113 A C -2.243 175.109 177.584 -0.386 0.000 1.095 113 A CA -0.752 50.924 52.037 -0.601 0.000 0.775 113 A CB -0.780 17.880 19.000 -0.566 0.000 1.036 113 A HN 0.321 nan 8.150 nan 0.000 0.510 114 P HA 0.155 nan 4.420 nan 0.000 0.265 114 P C -2.033 175.335 177.300 0.113 0.000 1.222 114 P CA -1.047 62.017 63.100 -0.061 0.000 0.767 114 P CB 0.577 32.271 31.700 -0.010 0.000 0.801 115 P HA -0.065 nan 4.420 nan 0.000 0.220 115 P C 0.639 177.978 177.300 0.065 0.000 1.148 115 P CA 1.419 64.569 63.100 0.083 0.000 0.803 115 P CB -0.167 31.549 31.700 0.026 0.000 0.782 116 G N -1.309 107.507 108.800 0.027 0.000 2.685 116 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.387 116 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.387 116 G C 0.248 175.129 174.900 -0.031 0.000 1.324 116 G CA -0.084 45.010 45.100 -0.010 0.000 0.878 116 G HN 0.204 nan 8.290 nan 0.000 0.527 117 T N -2.454 112.073 114.554 -0.045 0.000 3.258 117 T HA 0.455 4.805 4.350 -0.000 0.000 0.263 117 T C -0.073 174.609 174.700 -0.030 0.000 0.983 117 T CA 0.692 62.766 62.100 -0.042 0.000 0.907 117 T CB 0.482 69.316 68.868 -0.055 0.000 1.096 117 T HN 0.653 nan 8.240 nan 0.000 0.556 118 D N 1.687 122.074 120.400 -0.021 0.000 2.414 118 D HA 0.343 4.983 4.640 -0.000 0.000 0.232 118 D C -1.867 174.428 176.300 -0.010 0.000 1.070 118 D CA -2.265 51.726 54.000 -0.015 0.000 0.839 118 D CB 2.358 43.151 40.800 -0.012 0.000 1.079 118 D HN -0.028 nan 8.370 nan 0.000 0.521 119 P HA -0.057 nan 4.420 nan 0.000 0.218 119 P C 0.991 178.288 177.300 -0.004 0.000 1.148 119 P CA 0.699 63.795 63.100 -0.007 0.000 0.822 119 P CB 0.503 32.198 31.700 -0.009 0.000 0.784 120 N N -1.105 117.593 118.700 -0.004 0.000 2.207 120 N HA -0.055 4.685 4.740 -0.000 0.000 0.182 120 N C 0.789 176.299 175.510 0.001 0.000 1.020 120 N CA 0.987 54.036 53.050 -0.002 0.000 0.858 120 N CB -0.082 38.403 38.487 -0.004 0.000 0.991 120 N HN 0.175 nan 8.380 nan 0.000 0.427 121 Q N 0.895 120.695 119.800 0.000 0.000 2.292 121 Q HA 0.291 4.631 4.340 -0.000 0.000 0.270 121 Q C -1.279 174.725 176.000 0.006 0.000 1.024 121 Q CA -0.459 55.346 55.803 0.004 0.000 0.768 121 Q CB 1.675 30.414 28.738 0.001 0.000 1.250 121 Q HN -0.091 nan 8.270 nan 0.000 0.447 122 K N 3.847 124.256 120.400 0.016 0.000 2.185 122 K HA 0.374 4.694 4.320 -0.000 0.000 0.271 122 K C -0.323 176.295 176.600 0.030 0.000 1.013 122 K CA -0.500 55.806 56.287 0.031 0.000 0.943 122 K CB 0.610 33.137 32.500 0.045 0.000 0.998 122 K HN 0.735 nan 8.250 nan 0.000 0.468 123 I N 5.177 125.772 120.570 0.042 0.000 2.618 123 I HA -0.009 4.161 4.170 -0.000 0.000 0.284 123 I C 0.046 176.135 176.117 -0.046 0.000 1.146 123 I CA -0.012 61.264 61.300 -0.040 0.000 1.425 123 I CB 0.328 38.294 38.000 -0.055 0.000 1.383 123 I HN 0.370 nan 8.210 nan 0.000 0.562 124 L N 7.151 128.270 121.223 -0.173 0.000 2.309 124 L HA 0.442 4.782 4.340 -0.000 0.000 0.282 124 L C -1.014 175.699 176.870 -0.262 0.000 1.036 124 L CA -0.657 54.137 54.840 -0.076 0.000 0.806 124 L CB 0.902 42.951 42.059 -0.018 0.000 1.220 124 L HN 0.404 nan 8.230 nan 0.000 0.429 125 Y N 0.269 120.591 120.300 0.037 0.000 2.446 125 Y HA 0.526 5.076 4.550 -0.000 0.000 0.345 125 Y C 0.036 175.962 175.900 0.044 0.000 0.984 125 Y CA -0.858 57.267 58.100 0.042 0.000 1.058 125 Y CB 2.436 40.921 38.460 0.041 0.000 1.220 125 Y HN 0.358 nan 8.280 nan 0.000 0.455 126 T N 1.508 116.176 114.554 0.190 0.000 2.890 126 T HA 0.320 4.670 4.350 -0.000 0.000 0.295 126 T C -0.870 173.914 174.700 0.140 0.000 0.993 126 T CA -0.849 61.328 62.100 0.128 0.000 0.979 126 T CB 1.145 70.057 68.868 0.072 0.000 0.967 126 T HN 0.495 nan 8.240 nan 0.000 0.441 127 S N 4.174 119.963 115.700 0.148 0.000 2.520 127 S HA 0.613 5.083 4.470 -0.000 0.000 0.324 127 S C -0.180 174.507 174.600 0.146 0.000 1.069 127 S CA -0.724 57.590 58.200 0.190 0.000 1.121 127 S CB -0.216 63.129 63.200 0.243 0.000 0.971 127 S HN 0.569 nan 8.310 nan 0.000 0.463 128 I N 6.046 126.666 120.570 0.084 0.000 2.428 128 I HA 0.534 4.704 4.170 -0.000 0.000 0.296 128 I C -0.865 175.272 176.117 0.035 0.000 0.985 128 I CA -0.946 60.304 61.300 -0.082 0.000 1.260 128 I CB 1.149 39.119 38.000 -0.051 0.000 1.389 128 I HN 0.721 nan 8.210 nan 0.000 0.484 129 Y N 2.315 122.618 120.300 0.005 0.000 2.558 129 Y HA 0.553 5.103 4.550 -0.000 0.000 0.333 129 Y C -0.786 175.112 175.900 -0.003 0.000 1.125 129 Y CA -1.210 56.903 58.100 0.020 0.000 1.039 129 Y CB 0.989 39.470 38.460 0.034 0.000 1.331 129 Y HN 0.417 nan 8.280 nan 0.000 0.456 130 S N 0.895 116.701 115.700 0.176 0.000 2.489 130 S HA 0.366 4.836 4.470 -0.000 0.000 0.291 130 S C 0.892 175.607 174.600 0.192 0.000 1.151 130 S CA -0.021 58.243 58.200 0.106 0.000 1.082 130 S CB 0.921 64.167 63.200 0.076 0.000 1.019 130 S HN 1.091 nan 8.310 nan 0.000 0.492 131 S N 2.747 118.570 115.700 0.205 0.000 2.474 131 S HA -0.044 4.426 4.470 -0.000 0.000 0.235 131 S C 0.628 175.327 174.600 0.166 0.000 0.997 131 S CA 0.803 59.144 58.200 0.235 0.000 0.949 131 S CB -0.223 63.186 63.200 0.348 0.000 0.766 131 S HN 0.794 nan 8.310 nan 0.000 0.517 132 D N 1.477 121.965 120.400 0.148 0.000 2.340 132 D HA 0.104 4.744 4.640 -0.000 0.000 0.217 132 D C -0.266 176.096 176.300 0.103 0.000 1.081 132 D CA 0.090 54.154 54.000 0.107 0.000 0.842 132 D CB -0.083 40.772 40.800 0.092 0.000 0.934 132 D HN 0.404 nan 8.370 nan 0.000 0.511 133 D N 1.222 121.698 120.400 0.126 0.000 2.358 133 D HA -0.015 4.625 4.640 -0.000 0.000 0.258 133 D C 1.166 177.518 176.300 0.087 0.000 1.223 133 D CA -0.084 54.002 54.000 0.143 0.000 0.886 133 D CB 0.964 41.881 40.800 0.195 0.000 1.120 133 D HN -0.143 nan 8.370 nan 0.000 0.482 134 M N 4.034 123.671 119.600 0.063 0.000 2.509 134 M HA -0.006 4.474 4.480 -0.000 0.000 0.250 134 M C 1.243 177.522 176.300 -0.035 0.000 1.132 134 M CA 0.103 55.414 55.300 0.018 0.000 1.080 134 M CB -0.004 32.608 32.600 0.020 0.000 1.408 134 M HN 0.456 nan 8.290 nan 0.000 0.484 135 I N -0.665 119.844 120.570 -0.102 0.000 2.512 135 I HA 0.095 4.265 4.170 -0.000 0.000 0.247 135 I C 0.871 176.845 176.117 -0.238 0.000 1.094 135 I CA 0.677 61.827 61.300 -0.250 0.000 1.427 135 I CB -0.619 37.032 38.000 -0.581 0.000 1.149 135 I HN -0.148 nan 8.210 nan 0.000 0.438 136 V N 3.530 123.315 119.914 -0.214 0.000 2.357 136 V HA 0.312 4.432 4.120 -0.000 0.000 0.284 136 V C 0.305 176.398 176.094 -0.002 0.000 1.018 136 V CA -0.486 61.760 62.300 -0.091 0.000 0.841 136 V CB 1.342 33.144 31.823 -0.035 0.000 0.991 136 V HN 0.173 nan 8.190 nan 0.000 0.437 137 M N 3.454 123.055 119.600 0.003 0.000 2.251 137 M HA 0.106 4.586 4.480 -0.000 0.000 0.343 137 M C 1.435 177.737 176.300 0.002 0.000 1.245 137 M CA 0.533 55.850 55.300 0.029 0.000 1.061 137 M CB -0.086 32.551 32.600 0.061 0.000 1.723 137 M HN 0.622 nan 8.290 nan 0.000 0.449 138 N N 1.152 119.839 118.700 -0.022 0.000 2.192 138 N HA -0.239 4.501 4.740 -0.000 0.000 0.188 138 N C 1.544 176.885 175.510 -0.282 0.000 1.013 138 N CA 1.115 54.032 53.050 -0.222 0.000 0.863 138 N CB -0.194 38.202 38.487 -0.151 0.000 0.990 138 N HN 0.639 nan 8.380 nan 0.000 0.430 139 Y N 1.836 122.024 120.300 -0.187 0.000 2.193 139 Y HA -0.184 4.366 4.550 -0.000 0.000 0.285 139 Y C 1.828 177.642 175.900 -0.143 0.000 1.166 139 Y CA 1.370 59.381 58.100 -0.149 0.000 1.181 139 Y CB -0.216 38.193 38.460 -0.086 0.000 0.976 139 Y HN 0.031 nan 8.280 nan 0.000 0.520 140 L N -0.926 120.208 121.223 -0.148 0.000 2.291 140 L HA -0.134 4.206 4.340 -0.000 0.000 0.214 140 L C 2.340 179.080 176.870 -0.217 0.000 1.120 140 L CA 1.043 55.767 54.840 -0.194 0.000 0.799 140 L CB -0.427 41.617 42.059 -0.025 0.000 0.925 140 L HN 0.138 nan 8.230 nan 0.000 0.446 141 S N -0.897 114.657 115.700 -0.244 0.000 2.406 141 S HA 0.049 4.519 4.470 -0.000 0.000 0.224 141 S C 0.849 175.317 174.600 -0.221 0.000 1.030 141 S CA 0.218 58.300 58.200 -0.196 0.000 0.958 141 S CB -0.030 63.060 63.200 -0.183 0.000 0.811 141 S HN 0.316 nan 8.310 nan 0.000 0.489 142 R N 1.431 121.701 120.500 -0.384 0.000 2.458 142 R HA 0.212 4.552 4.340 -0.000 0.000 0.303 142 R C -0.791 175.404 176.300 -0.175 0.000 1.013 142 R CA 0.327 56.285 56.100 -0.237 0.000 1.026 142 R CB 0.068 30.212 30.300 -0.259 0.000 0.948 142 R HN 0.276 nan 8.270 nan 0.000 0.417 143 L N 3.328 124.498 121.223 -0.087 0.000 2.322 143 L HA 0.225 4.565 4.340 -0.000 0.000 0.281 143 L C -0.317 176.499 176.870 -0.089 0.000 1.014 143 L CA -0.972 53.800 54.840 -0.113 0.000 0.815 143 L CB 1.824 43.806 42.059 -0.129 0.000 1.247 143 L HN 0.466 nan 8.230 nan 0.000 0.421 144 D N 2.634 122.974 120.400 -0.100 0.000 2.417 144 D HA 0.292 4.932 4.640 -0.000 0.000 0.250 144 D C 1.023 177.283 176.300 -0.067 0.000 1.166 144 D CA 1.268 55.227 54.000 -0.067 0.000 0.881 144 D CB 1.367 42.130 40.800 -0.062 0.000 1.164 144 D HN 0.831 nan 8.370 nan 0.000 0.467 145 G N 1.188 109.969 108.800 -0.031 0.000 2.213 145 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.236 145 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.236 145 G C 0.490 175.399 174.900 0.015 0.000 0.991 145 G CA 0.219 45.310 45.100 -0.014 0.000 0.629 145 G HN 0.843 nan 8.290 nan 0.000 0.517 146 A N -0.168 122.658 122.820 0.011 0.000 2.248 146 A HA 0.822 5.142 4.320 -0.000 0.000 0.316 146 A C 0.607 178.244 177.584 0.089 0.000 1.101 146 A CA 0.075 52.159 52.037 0.079 0.000 0.875 146 A CB 0.583 19.629 19.000 0.077 0.000 1.207 146 A HN 0.601 nan 8.150 nan 0.000 0.504 147 R N 1.630 122.197 120.500 0.112 0.000 2.248 147 R HA 0.106 4.446 4.340 -0.000 0.000 0.337 147 R C -1.106 175.250 176.300 0.094 0.000 1.106 147 R CA -0.214 55.938 56.100 0.086 0.000 0.959 147 R CB -0.194 30.150 30.300 0.074 0.000 1.075 147 R HN 0.696 nan 8.270 nan 0.000 0.480 148 N N 4.113 122.876 118.700 0.105 0.000 2.439 148 N HA 0.135 4.875 4.740 -0.000 0.000 0.249 148 N C -1.021 174.502 175.510 0.021 0.000 1.003 148 N CA -0.185 52.970 53.050 0.175 0.000 0.942 148 N CB 2.065 40.723 38.487 0.284 0.000 1.115 148 N HN 0.224 nan 8.380 nan 0.000 0.505 149 V N 2.557 122.356 119.914 -0.191 0.000 2.357 149 V HA 0.237 4.357 4.120 -0.000 0.000 0.284 149 V C 0.303 175.936 176.094 -0.768 0.000 1.018 149 V CA -0.749 61.351 62.300 -0.332 0.000 0.841 149 V CB 1.631 33.331 31.823 -0.205 0.000 0.991 149 V HN 0.542 nan 8.190 nan 0.000 0.437 150 Q N 5.007 124.430 119.800 -0.628 0.000 2.257 150 Q HA 0.716 5.056 4.340 -0.000 0.000 0.255 150 Q C -0.685 174.998 176.000 -0.528 0.000 0.920 150 Q CA -0.484 54.917 55.803 -0.671 0.000 0.927 150 Q CB 1.673 30.293 28.738 -0.197 0.000 1.229 150 Q HN 0.879 nan 8.270 nan 0.000 0.433 151 I N -0.701 119.548 120.570 -0.534 0.000 3.264 151 I HA 0.625 4.795 4.170 -0.000 0.000 0.309 151 I C -0.922 174.795 176.117 -0.666 0.000 1.099 151 I CA -1.083 59.884 61.300 -0.554 0.000 0.989 151 I CB 2.251 40.082 38.000 -0.282 0.000 1.250 151 I HN 0.570 nan 8.210 nan 0.000 0.478 152 H N 0.127 119.186 119.070 -0.020 0.000 2.946 152 H HA 0.459 5.015 4.556 -0.000 0.000 0.365 152 H C 0.428 175.753 175.328 -0.005 0.000 1.197 152 H CA -0.300 55.748 56.048 0.001 0.000 1.131 152 H CB 1.873 31.638 29.762 0.004 0.000 1.849 152 H HN 1.083 nan 8.280 nan 0.000 0.555 153 G N 0.455 109.338 108.800 0.139 0.000 2.162 153 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 153 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 153 G C -0.241 174.680 174.900 0.035 0.000 0.976 153 G CA 0.496 45.638 45.100 0.069 0.000 0.655 153 G HN 0.452 nan 8.290 nan 0.000 0.533 154 V N 0.249 120.184 119.914 0.034 0.000 2.555 154 V HA 0.819 4.939 4.120 -0.000 0.000 0.302 154 V C 1.070 177.192 176.094 0.047 0.000 1.038 154 V CA -0.309 62.001 62.300 0.017 0.000 0.887 154 V CB 1.627 33.440 31.823 -0.017 0.000 0.991 154 V HN 0.685 nan 8.190 nan 0.000 0.434 155 G N 0.291 109.120 108.800 0.048 0.000 2.599 155 G HA2 0.260 4.220 3.960 -0.000 0.000 0.264 155 G HA3 0.260 4.220 3.960 -0.000 0.000 0.264 155 G C 0.603 175.576 174.900 0.121 0.000 1.200 155 G CA 0.057 45.209 45.100 0.086 0.000 0.896 155 G HN 0.925 nan 8.290 nan 0.000 0.536 156 H N 0.373 119.490 119.070 0.078 0.000 2.290 156 H HA -0.112 4.444 4.556 -0.000 0.000 0.298 156 H C 2.422 177.871 175.328 0.201 0.000 1.087 156 H CA 2.473 58.596 56.048 0.125 0.000 1.291 156 H CB 0.081 29.900 29.762 0.094 0.000 1.369 156 H HN 0.337 nan 8.280 nan 0.000 0.492 157 M N -0.407 119.264 119.600 0.118 0.000 2.349 157 M HA 0.105 4.585 4.480 -0.000 0.000 0.266 157 M C 2.373 178.651 176.300 -0.036 0.000 1.076 157 M CA 1.278 56.593 55.300 0.024 0.000 1.126 157 M CB -0.313 32.339 32.600 0.085 0.000 1.392 157 M HN 0.397 nan 8.290 nan 0.000 0.440 158 G N -0.544 108.261 108.800 0.009 0.000 2.498 158 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.219 158 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.219 158 G C 1.440 176.307 174.900 -0.055 0.000 1.119 158 G CA 0.534 45.637 45.100 0.005 0.000 0.766 158 G HN 0.464 nan 8.290 nan 0.000 0.552 159 L N -0.187 120.981 121.223 -0.091 0.000 2.127 159 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 159 L C 2.655 179.406 176.870 -0.199 0.000 1.089 159 L CA 0.587 55.356 54.840 -0.118 0.000 0.757 159 L CB -0.296 41.726 42.059 -0.062 0.000 0.899 159 L HN 0.208 nan 8.230 nan 0.000 0.434 160 L N -1.853 119.173 121.223 -0.328 0.000 2.362 160 L HA -0.168 4.172 4.340 -0.000 0.000 0.219 160 L C 0.980 177.504 176.870 -0.578 0.000 1.134 160 L CA 0.938 55.474 54.840 -0.507 0.000 0.807 160 L CB -0.135 41.471 42.059 -0.755 0.000 0.927 160 L HN 0.255 nan 8.230 nan 0.000 0.447 161 Y N -1.998 118.214 120.300 -0.148 0.000 2.707 161 Y HA 0.222 4.772 4.550 0.000 0.000 0.249 161 Y C 0.894 176.468 175.900 -0.544 0.000 1.166 161 Y CA -0.501 57.472 58.100 -0.212 0.000 1.184 161 Y CB 0.691 39.081 38.460 -0.117 0.000 1.240 161 Y HN -0.142 nan 8.280 nan 0.000 0.547 162 S N 0.471 115.869 115.700 -0.503 0.000 2.465 162 S HA 0.129 4.598 4.470 -0.000 0.000 0.279 162 S C 1.452 175.541 174.600 -0.852 0.000 1.201 162 S CA 0.228 58.131 58.200 -0.496 0.000 1.053 162 S CB 0.697 63.731 63.200 -0.277 0.000 0.953 162 S HN 0.493 nan 8.310 nan 0.000 0.488 163 S N 4.217 119.526 115.700 -0.652 0.000 2.399 163 S HA -0.223 4.247 4.470 -0.000 0.000 0.231 163 S C 1.740 176.129 174.600 -0.351 0.000 1.022 163 S CA 1.358 59.229 58.200 -0.548 0.000 0.983 163 S CB -0.550 62.502 63.200 -0.246 0.000 0.803 163 S HN 0.879 nan 8.310 nan 0.000 0.480 164 Q N 0.698 120.339 119.800 -0.266 0.000 2.123 164 Q HA -0.041 4.299 4.340 -0.000 0.000 0.199 164 Q C 2.025 177.929 176.000 -0.160 0.000 0.966 164 Q CA 1.542 57.245 55.803 -0.167 0.000 0.845 164 Q CB -0.205 28.454 28.738 -0.132 0.000 0.907 164 Q HN 0.518 nan 8.270 nan 0.000 0.439 165 V N 0.445 120.240 119.914 -0.198 0.000 2.358 165 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 165 V C 2.046 178.107 176.094 -0.055 0.000 1.047 165 V CA 1.494 63.723 62.300 -0.118 0.000 1.035 165 V CB -0.881 30.876 31.823 -0.111 0.000 0.658 165 V HN 0.423 nan 8.190 nan 0.000 0.452 166 Y N 0.590 120.676 120.300 -0.356 0.000 2.102 166 Y HA -0.275 4.275 4.550 -0.000 0.000 0.280 166 Y C 3.026 178.645 175.900 -0.468 0.000 1.178 166 Y CA 1.478 59.189 58.100 -0.647 0.000 1.146 166 Y CB -1.429 36.244 38.460 -1.311 0.000 0.968 166 Y HN 0.269 nan 8.280 nan 0.000 0.504 167 S N -0.150 115.460 115.700 -0.150 0.000 2.359 167 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 167 S C 2.153 176.782 174.600 0.049 0.000 1.035 167 S CA 1.302 59.515 58.200 0.022 0.000 1.018 167 S CB -0.497 62.706 63.200 0.006 0.000 0.876 167 S HN 0.415 nan 8.310 nan 0.000 0.448 168 L N 0.729 121.951 121.223 -0.002 0.000 2.141 168 L HA -0.016 4.324 4.340 -0.000 0.000 0.209 168 L C 2.238 179.119 176.870 0.017 0.000 1.094 168 L CA 0.850 55.692 54.840 0.003 0.000 0.763 168 L CB -0.437 41.602 42.059 -0.032 0.000 0.908 168 L HN 0.362 nan 8.230 nan 0.000 0.437 169 I N -0.046 120.530 120.570 0.009 0.000 2.252 169 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 169 I C 2.695 178.799 176.117 -0.023 0.000 1.102 169 I CA 1.239 62.530 61.300 -0.015 0.000 1.385 169 I CB -0.245 37.728 38.000 -0.045 0.000 1.064 169 I HN 0.252 nan 8.210 nan 0.000 0.414 170 K N 1.369 121.799 120.400 0.049 0.000 2.026 170 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 170 K C 1.930 178.619 176.600 0.148 0.000 1.048 170 K CA 1.663 57.996 56.287 0.077 0.000 0.929 170 K CB -0.034 32.609 32.500 0.239 0.000 0.713 170 K HN 0.303 nan 8.250 nan 0.000 0.439 171 E N -0.551 119.722 120.200 0.122 0.000 2.085 171 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 171 E C 2.014 178.672 176.600 0.097 0.000 0.994 171 E CA 1.135 57.601 56.400 0.111 0.000 0.801 171 E CB -0.208 29.538 29.700 0.077 0.000 0.743 171 E HN 0.577 nan 8.360 nan 0.000 0.453 172 G N 1.216 110.056 108.800 0.067 0.000 2.418 172 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 172 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 172 G C 1.536 176.477 174.900 0.068 0.000 1.158 172 G CA 0.407 45.538 45.100 0.053 0.000 0.771 172 G HN 0.103 nan 8.290 nan 0.000 0.545 173 L N 0.462 121.733 121.223 0.080 0.000 2.376 173 L HA 0.062 4.402 4.340 -0.000 0.000 0.219 173 L C 1.456 178.485 176.870 0.264 0.000 1.133 173 L CA 0.332 55.262 54.840 0.150 0.000 0.816 173 L CB -0.203 41.918 42.059 0.103 0.000 0.933 173 L HN 0.108 nan 8.230 nan 0.000 0.449 174 N N 0.500 119.349 118.700 0.248 0.000 2.322 174 N HA 0.099 4.839 4.740 -0.000 0.000 0.216 174 N C 1.194 176.785 175.510 0.134 0.000 1.144 174 N CA 0.802 53.989 53.050 0.228 0.000 0.830 174 N CB 0.788 39.415 38.487 0.234 0.000 1.034 174 N HN 0.353 nan 8.380 nan 0.000 0.484 175 G N -0.372 108.493 108.800 0.109 0.000 2.159 175 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.256 175 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.256 175 G C 0.990 175.926 174.900 0.060 0.000 0.977 175 G CA 0.139 45.281 45.100 0.070 0.000 0.652 175 G HN 0.466 nan 8.290 nan 0.000 0.531 176 G N 0.333 109.173 108.800 0.067 0.000 2.848 176 G HA2 0.465 4.425 3.960 -0.000 0.000 0.208 176 G HA3 0.465 4.425 3.960 -0.000 0.000 0.208 176 G C 1.091 176.024 174.900 0.054 0.000 1.152 176 G CA 1.085 46.220 45.100 0.059 0.000 0.789 176 G HN 1.168 nan 8.290 nan 0.000 0.531 177 G N -0.974 107.857 108.800 0.052 0.000 2.553 177 G HA2 0.530 4.490 3.960 -0.000 0.000 0.278 177 G HA3 0.530 4.490 3.960 -0.000 0.000 0.278 177 G C -0.287 174.658 174.900 0.074 0.000 1.349 177 G CA -0.369 44.769 45.100 0.063 0.000 1.037 177 G HN 0.388 nan 8.290 nan 0.000 0.508 178 Q N -2.002 117.864 119.800 0.110 0.000 2.626 178 Q HA 0.434 4.774 4.340 -0.000 0.000 0.300 178 Q C -1.324 174.774 176.000 0.164 0.000 0.988 178 Q CA -0.853 55.015 55.803 0.108 0.000 0.761 178 Q CB 2.288 31.078 28.738 0.087 0.000 1.494 178 Q HN 0.484 nan 8.270 nan 0.000 0.439 179 N N 0.217 118.991 118.700 0.123 0.000 3.161 179 N HA -0.020 4.720 4.740 -0.000 0.000 0.174 179 N C -0.879 174.671 175.510 0.066 0.000 1.308 179 N CA 0.245 53.370 53.050 0.125 0.000 1.294 179 N CB 0.532 39.133 38.487 0.190 0.000 1.642 179 N HN 0.663 nan 8.380 nan 0.000 0.624 180 T N -1.759 112.823 114.554 0.045 0.000 3.650 180 T HA 0.152 4.502 4.350 -0.000 0.000 0.254 180 T C 0.619 175.328 174.700 0.016 0.000 1.130 180 T CA 0.056 62.173 62.100 0.029 0.000 0.984 180 T CB -0.307 68.577 68.868 0.025 0.000 1.039 180 T HN 0.118 nan 8.240 nan 0.000 0.586 181 N N 0.000 118.708 118.700 0.014 0.000 1.763 181 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 181 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 181 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667