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 2h34_1_A DATA FIRST_RESID 14 DATA SEQUENCE GPYRLRRLVG RGGXGDVYEA EDTVRERIVA LKLXSETLSS DPVFRTRXQR DATA SEQUENCE EARTAGRLQE PHVVPIHDFG EIDGQLYVDX RLINGVDLAA XLRRQGPLAP DATA SEQUENCE PRAVAIVRQI GSALDAAHAA GATHRDVKPE NILVSADDFA YLVDFGIXXX DATA SEQUENCE XXXXXXXXXX XXXGTLYYXA PERFSEXXXX YRADIYALTC VLYECLTGSP DATA SEQUENCE PYQGDQLSVX GAHINQAIPR PSTVRPGIPV AFDAVIARGX AKNPEDRYVT DATA SEQUENCE CGDLSAAAHA ALA 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 14 G C 0.000 174.833 174.900 -0.111 0.000 0.946 14 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 15 P HA 0.083 nan 4.420 nan 0.000 0.226 15 P C -0.400 176.634 177.300 -0.443 0.000 1.146 15 P CA 0.818 63.678 63.100 -0.400 0.000 0.773 15 P CB -0.118 31.222 31.700 -0.600 0.000 0.772 16 Y N 0.038 120.285 120.300 -0.088 0.000 2.488 16 Y HA 0.643 5.196 4.550 0.005 0.000 0.325 16 Y C 1.399 177.258 175.900 -0.068 0.000 1.204 16 Y CA -0.950 57.110 58.100 -0.067 0.000 1.229 16 Y CB 0.831 39.251 38.460 -0.067 0.000 1.274 16 Y HN -0.305 nan 8.280 nan 0.000 0.493 17 R N 1.666 122.237 120.500 0.118 0.000 2.473 17 R HA 0.609 4.952 4.340 0.006 0.000 0.303 17 R C -1.168 175.128 176.300 -0.006 0.000 1.002 17 R CA -0.931 55.183 56.100 0.024 0.000 0.884 17 R CB -0.285 30.015 30.300 0.000 0.000 1.173 17 R HN 0.816 nan 8.270 nan 0.000 0.464 18 L N 1.750 122.923 121.223 -0.083 0.000 2.516 18 L HA 0.344 4.688 4.340 0.006 0.000 0.288 18 L C 1.211 177.998 176.870 -0.138 0.000 1.246 18 L CA 0.374 55.101 54.840 -0.189 0.000 0.844 18 L CB 0.273 42.066 42.059 -0.443 0.000 1.106 18 L HN 0.816 nan 8.230 nan 0.000 0.509 19 R N 0.294 120.732 120.500 -0.103 0.000 3.515 19 R HA 0.582 4.925 4.340 0.006 0.000 0.239 19 R C -0.432 175.893 176.300 0.042 0.000 1.336 19 R CA -0.935 55.148 56.100 -0.027 0.000 0.959 19 R CB 0.352 30.661 30.300 0.015 0.000 1.524 19 R HN 0.513 nan 8.270 nan 0.000 0.466 20 R N 1.694 122.241 120.500 0.078 0.000 2.480 20 R HA 0.070 4.414 4.340 0.006 0.000 0.303 20 R C 0.077 176.492 176.300 0.192 0.000 0.985 20 R CA 0.166 56.334 56.100 0.112 0.000 1.051 20 R CB -1.334 29.010 30.300 0.074 0.000 0.935 20 R HN 0.428 nan 8.270 nan 0.000 0.410 21 L N 3.990 125.362 121.223 0.247 0.000 2.678 21 L HA 0.350 4.694 4.340 0.006 0.000 0.276 21 L C -0.124 176.766 176.870 0.034 0.000 1.142 21 L CA 0.167 55.105 54.840 0.164 0.000 0.961 21 L CB 0.292 42.441 42.059 0.150 0.000 1.291 21 L HN 0.638 nan 8.230 nan 0.000 0.476 22 V N 2.611 122.518 119.914 -0.013 0.000 2.733 22 V HA 1.023 5.147 4.120 0.006 0.000 0.306 22 V C 0.108 176.176 176.094 -0.044 0.000 1.084 22 V CA -0.206 62.096 62.300 0.003 0.000 0.905 22 V CB 0.929 32.783 31.823 0.051 0.000 1.010 22 V HN 1.339 nan 8.190 nan 0.000 0.424 23 G N 2.386 111.197 108.800 0.017 0.000 2.907 23 G HA2 0.243 4.207 3.960 0.006 0.000 0.686 23 G HA3 0.243 4.207 3.960 0.006 0.000 0.686 23 G C -0.904 173.936 174.900 -0.101 0.000 1.115 23 G CA -0.269 44.849 45.100 0.030 0.000 0.760 23 G HN 1.670 nan 8.290 nan 0.000 0.620 24 R N 1.598 122.115 120.500 0.028 0.000 2.734 24 R HA 0.590 4.934 4.340 0.006 0.000 0.268 24 R C 0.962 177.294 176.300 0.054 0.000 1.785 24 R CA 0.494 56.584 56.100 -0.018 0.000 1.461 24 R CB 0.369 30.674 30.300 0.009 0.000 1.308 24 R HN 1.426 nan 8.270 nan 0.000 0.586 25 G N 0.454 109.249 108.800 -0.009 0.000 2.653 25 G HA2 0.373 4.336 3.960 0.006 0.000 0.265 25 G HA3 0.373 4.336 3.960 0.006 0.000 0.265 25 G C 0.137 175.067 174.900 0.051 0.000 1.237 25 G CA -0.253 44.892 45.100 0.074 0.000 0.946 25 G HN 0.563 nan 8.290 nan 0.000 0.522 29 D N 0.307 120.599 120.400 -0.179 0.000 2.391 29 D HA 0.471 5.115 4.640 0.006 0.000 0.245 29 D C -0.009 176.035 176.300 -0.428 0.000 1.069 29 D CA -0.325 53.497 54.000 -0.296 0.000 0.831 29 D CB 2.388 42.996 40.800 -0.320 0.000 1.204 29 D HN 0.248 nan 8.370 nan 0.000 0.503 30 V N 2.528 122.153 119.914 -0.483 0.000 2.546 30 V HA 0.210 4.333 4.120 0.006 0.000 0.284 30 V C -0.575 175.235 176.094 -0.472 0.000 1.050 30 V CA -0.226 61.789 62.300 -0.476 0.000 0.981 30 V CB 0.150 31.568 31.823 -0.675 0.000 0.990 30 V HN 0.390 nan 8.190 nan 0.000 0.474 31 Y N 1.671 121.887 120.300 -0.141 0.000 2.509 31 Y HA 0.459 5.013 4.550 0.006 0.000 0.341 31 Y C 0.501 176.352 175.900 -0.083 0.000 1.038 31 Y CA -1.151 56.896 58.100 -0.090 0.000 1.089 31 Y CB 1.330 39.749 38.460 -0.068 0.000 1.241 31 Y HN 0.604 nan 8.280 nan 0.000 0.468 32 E N 1.209 121.490 120.200 0.135 0.000 2.383 32 E HA 0.589 4.942 4.350 0.006 0.000 0.264 32 E C -0.928 175.716 176.600 0.073 0.000 1.050 32 E CA -0.225 56.223 56.400 0.079 0.000 0.896 32 E CB 0.748 30.490 29.700 0.070 0.000 0.982 32 E HN 0.625 nan 8.360 nan 0.000 0.424 33 A N 2.731 125.584 122.820 0.056 0.000 2.547 33 A HA 0.258 4.581 4.320 0.006 0.000 0.297 33 A C -1.148 176.506 177.584 0.117 0.000 1.056 33 A CA -0.692 51.382 52.037 0.063 0.000 0.688 33 A CB 1.537 20.543 19.000 0.010 0.000 1.282 33 A HN 0.624 nan 8.150 nan 0.000 0.400 34 E N 2.025 122.299 120.200 0.123 0.000 2.089 34 E HA 0.126 4.480 4.350 0.006 0.000 0.284 34 E C -1.084 175.621 176.600 0.174 0.000 1.023 34 E CA -0.423 56.049 56.400 0.120 0.000 0.819 34 E CB 0.663 30.397 29.700 0.057 0.000 1.076 34 E HN 0.601 nan 8.360 nan 0.000 0.396 35 D N 3.840 124.359 120.400 0.199 0.000 2.342 35 D HA -0.029 4.615 4.640 0.006 0.000 0.260 35 D C 1.037 177.302 176.300 -0.058 0.000 1.278 35 D CA 0.114 54.147 54.000 0.055 0.000 0.910 35 D CB 1.128 41.998 40.800 0.118 0.000 1.079 35 D HN 0.507 nan 8.370 nan 0.000 0.496 36 T N 0.233 114.710 114.554 -0.128 0.000 3.043 36 T HA -0.041 4.313 4.350 0.006 0.000 0.263 36 T C 1.915 176.553 174.700 -0.103 0.000 1.094 36 T CA 0.388 62.432 62.100 -0.094 0.000 1.127 36 T CB 0.040 68.854 68.868 -0.091 0.000 0.905 36 T HN 0.184 nan 8.240 nan 0.000 0.490 37 V N 1.837 121.663 119.914 -0.147 0.000 2.255 37 V HA 0.007 4.131 4.120 0.006 0.000 0.243 37 V C 2.804 178.845 176.094 -0.090 0.000 1.038 37 V CA 1.563 63.791 62.300 -0.119 0.000 1.008 37 V CB -0.535 31.200 31.823 -0.146 0.000 0.645 37 V HN 0.326 nan 8.190 nan 0.000 0.449 38 R N -0.185 120.257 120.500 -0.095 0.000 2.307 38 R HA 0.041 4.385 4.340 0.006 0.000 0.199 38 R C 0.469 176.738 176.300 -0.051 0.000 1.000 38 R CA 0.230 56.288 56.100 -0.071 0.000 1.023 38 R CB -0.218 30.036 30.300 -0.076 0.000 0.908 38 R HN 0.570 nan 8.270 nan 0.000 0.473 39 E N 0.427 120.601 120.200 -0.043 0.000 2.389 39 E HA -0.255 4.098 4.350 0.006 0.000 0.243 39 E C -0.712 175.881 176.600 -0.012 0.000 1.154 39 E CA 0.806 57.191 56.400 -0.026 0.000 0.723 39 E CB -1.279 28.404 29.700 -0.027 0.000 1.261 39 E HN 0.526 nan 8.360 nan 0.000 0.390 40 R N -0.811 119.690 120.500 0.002 0.000 2.734 40 R HA 0.704 5.047 4.340 0.006 0.000 0.271 40 R C -0.888 175.444 176.300 0.055 0.000 1.021 40 R CA -1.052 55.059 56.100 0.019 0.000 0.893 40 R CB 1.071 31.371 30.300 -0.001 0.000 1.244 40 R HN -0.001 nan 8.270 nan 0.000 0.464 41 I N 2.342 122.949 120.570 0.061 0.000 2.315 41 I HA 0.397 4.571 4.170 0.006 0.000 0.291 41 I C 0.216 176.397 176.117 0.107 0.000 1.006 41 I CA -0.976 60.372 61.300 0.080 0.000 1.265 41 I CB 1.582 39.618 38.000 0.060 0.000 1.387 41 I HN 0.508 nan 8.210 nan 0.000 0.475 42 V N 2.605 122.597 119.914 0.131 0.000 3.074 42 V HA 0.926 5.050 4.120 0.006 0.000 0.314 42 V C -0.003 176.137 176.094 0.077 0.000 1.117 42 V CA -0.960 61.433 62.300 0.155 0.000 1.014 42 V CB 1.722 33.705 31.823 0.266 0.000 1.057 42 V HN 0.768 nan 8.190 nan 0.000 0.438 43 A N 2.481 125.329 122.820 0.046 0.000 2.301 43 A HA 0.804 5.128 4.320 0.006 0.000 0.298 43 A C -0.767 176.784 177.584 -0.055 0.000 1.185 43 A CA -0.368 51.663 52.037 -0.011 0.000 0.830 43 A CB 0.672 19.663 19.000 -0.014 0.000 1.112 43 A HN 1.443 nan 8.150 nan 0.000 0.508 44 L N 2.338 123.510 121.223 -0.085 0.000 2.372 44 L HA 0.490 4.833 4.340 0.006 0.000 0.274 44 L C -0.222 176.588 176.870 -0.100 0.000 0.988 44 L CA -0.325 54.448 54.840 -0.111 0.000 0.833 44 L CB 1.564 43.494 42.059 -0.216 0.000 1.236 44 L HN 0.692 nan 8.230 nan 0.000 0.410 45 K N 5.529 125.867 120.400 -0.103 0.000 2.227 45 K HA 0.617 4.940 4.320 0.006 0.000 0.280 45 K C -1.289 175.293 176.600 -0.030 0.000 1.041 45 K CA -0.450 55.759 56.287 -0.130 0.000 0.905 45 K CB 0.729 33.135 32.500 -0.156 0.000 1.068 45 K HN 0.752 nan 8.250 nan 0.000 0.470 49 E N 1.284 121.478 120.200 -0.011 0.000 3.065 49 E HA -0.184 4.170 4.350 0.006 0.000 0.277 49 E C 0.051 176.631 176.600 -0.034 0.000 1.008 49 E CA 2.105 58.493 56.400 -0.020 0.000 0.864 49 E CB -2.431 27.252 29.700 -0.030 0.000 1.439 49 E HN 1.344 nan 8.360 nan 0.000 0.445 50 T N -1.295 113.240 114.554 -0.031 0.000 3.704 50 T HA -0.240 4.114 4.350 0.006 0.000 0.388 50 T C 1.166 175.820 174.700 -0.075 0.000 0.763 50 T CA 0.991 63.071 62.100 -0.034 0.000 2.005 50 T CB -2.194 66.668 68.868 -0.011 0.000 1.752 50 T HN 0.657 nan 8.240 nan 0.000 0.747 51 L N -0.716 120.424 121.223 -0.138 0.000 2.179 51 L HA 0.183 4.526 4.340 0.006 0.000 0.208 51 L C 1.924 178.633 176.870 -0.267 0.000 1.096 51 L CA 1.357 56.047 54.840 -0.250 0.000 0.779 51 L CB -0.167 41.650 42.059 -0.404 0.000 0.922 51 L HN 0.451 nan 8.230 nan 0.000 0.443 52 S N -0.919 114.681 115.700 -0.166 0.000 2.699 52 S HA 0.214 4.687 4.470 0.006 0.000 0.251 52 S C 1.108 175.720 174.600 0.021 0.000 1.179 52 S CA -0.102 58.087 58.200 -0.019 0.000 1.200 52 S CB -0.262 62.989 63.200 0.085 0.000 0.848 52 S HN 0.430 nan 8.310 nan 0.000 0.472 53 S N 1.467 117.164 115.700 -0.005 0.000 2.423 53 S HA -0.075 4.399 4.470 0.006 0.000 0.231 53 S C 0.695 175.317 174.600 0.037 0.000 1.014 53 S CA 0.818 59.027 58.200 0.015 0.000 0.965 53 S CB -0.496 62.705 63.200 0.002 0.000 0.785 53 S HN 0.923 nan 8.310 nan 0.000 0.495 54 D N 1.830 122.262 120.400 0.053 0.000 2.425 54 D HA 0.097 4.740 4.640 0.006 0.000 0.247 54 D C -1.889 174.480 176.300 0.115 0.000 1.147 54 D CA -1.706 52.350 54.000 0.093 0.000 0.879 54 D CB 1.017 41.905 40.800 0.147 0.000 1.179 54 D HN -0.045 nan 8.370 nan 0.000 0.456 55 P HA -0.090 nan 4.420 nan 0.000 0.223 55 P C 1.226 178.564 177.300 0.063 0.000 1.151 55 P CA 0.279 63.418 63.100 0.065 0.000 0.787 55 P CB 0.239 31.963 31.700 0.041 0.000 0.788 56 V N -1.583 118.373 119.914 0.070 0.000 2.379 56 V HA -0.192 3.932 4.120 0.006 0.000 0.245 56 V C 2.067 178.138 176.094 -0.037 0.000 1.044 56 V CA 1.637 63.941 62.300 0.006 0.000 1.036 56 V CB -1.242 30.572 31.823 -0.015 0.000 0.664 56 V HN -0.003 nan 8.190 nan 0.000 0.453 57 F N 0.292 120.236 119.950 -0.009 0.000 2.128 57 F HA -0.054 4.476 4.527 0.006 0.000 0.295 57 F C 2.616 178.408 175.800 -0.012 0.000 1.100 57 F CA 1.887 59.880 58.000 -0.012 0.000 1.260 57 F CB -0.400 38.595 39.000 -0.008 0.000 1.009 57 F HN -0.071 nan 8.300 nan 0.000 0.476 58 R N 0.364 120.977 120.500 0.188 0.000 2.154 58 R HA -0.258 4.086 4.340 0.006 0.000 0.236 58 R C 2.290 178.625 176.300 0.058 0.000 1.121 58 R CA 2.939 59.102 56.100 0.105 0.000 0.915 58 R CB -0.962 29.386 30.300 0.081 0.000 0.856 58 R HN 0.409 nan 8.270 nan 0.000 0.431 59 T N -1.603 112.971 114.554 0.033 0.000 2.867 59 T HA -0.010 4.344 4.350 0.006 0.000 0.268 59 T C 1.553 176.240 174.700 -0.022 0.000 1.057 59 T CA 1.093 63.197 62.100 0.005 0.000 1.136 59 T CB -0.686 68.180 68.868 -0.002 0.000 0.874 59 T HN 0.504 nan 8.240 nan 0.000 0.466 63 R N 2.538 122.989 120.500 -0.082 0.000 2.057 63 R HA -0.054 4.290 4.340 0.006 0.000 0.229 63 R C 1.916 178.149 176.300 -0.112 0.000 1.136 63 R CA 1.905 57.958 56.100 -0.078 0.000 0.952 63 R CB -1.353 28.909 30.300 -0.063 0.000 0.848 63 R HN 0.670 nan 8.270 nan 0.000 0.430 64 E N 0.196 120.323 120.200 -0.120 0.000 2.285 64 E HA 0.110 4.464 4.350 0.006 0.000 0.194 64 E C 2.123 178.614 176.600 -0.183 0.000 0.997 64 E CA 0.740 57.066 56.400 -0.124 0.000 0.845 64 E CB -0.157 29.482 29.700 -0.103 0.000 0.782 64 E HN 0.477 nan 8.360 nan 0.000 0.491 65 A N 1.760 124.415 122.820 -0.275 0.000 1.933 65 A HA -0.144 4.179 4.320 0.006 0.000 0.218 65 A C 2.574 179.738 177.584 -0.700 0.000 1.175 65 A CA 2.325 54.060 52.037 -0.504 0.000 0.628 65 A CB -0.965 17.652 19.000 -0.639 0.000 0.814 65 A HN 0.395 nan 8.150 nan 0.000 0.444 66 R N -0.263 119.933 120.500 -0.505 0.000 2.092 66 R HA -0.090 4.254 4.340 0.006 0.000 0.231 66 R C 2.380 178.612 176.300 -0.114 0.000 1.119 66 R CA 2.436 58.382 56.100 -0.256 0.000 0.970 66 R CB -2.162 28.107 30.300 -0.053 0.000 0.864 66 R HN 0.873 nan 8.270 nan 0.000 0.440 67 T N -2.722 111.764 114.554 -0.112 0.000 2.942 67 T HA 0.235 4.588 4.350 0.006 0.000 0.265 67 T C 2.310 176.985 174.700 -0.043 0.000 1.062 67 T CA 1.221 63.287 62.100 -0.056 0.000 1.139 67 T CB -0.206 68.633 68.868 -0.049 0.000 0.883 67 T HN 0.523 nan 8.240 nan 0.000 0.468 68 A N 1.977 124.748 122.820 -0.081 0.000 1.877 68 A HA 0.268 4.592 4.320 0.006 0.000 0.216 68 A C 2.654 180.229 177.584 -0.015 0.000 1.186 68 A CA 1.486 53.496 52.037 -0.045 0.000 0.620 68 A CB -1.531 17.424 19.000 -0.076 0.000 0.822 68 A HN 0.620 nan 8.150 nan 0.000 0.443 69 G N -1.517 107.268 108.800 -0.024 0.000 2.776 69 G HA2 -0.044 3.920 3.960 0.006 0.000 0.209 69 G HA3 -0.044 3.920 3.960 0.006 0.000 0.209 69 G C 1.487 176.438 174.900 0.086 0.000 1.145 69 G CA 0.392 45.540 45.100 0.080 0.000 0.791 69 G HN 0.518 nan 8.290 nan 0.000 0.530 70 R N -0.908 119.622 120.500 0.050 0.000 2.276 70 R HA 0.262 4.606 4.340 0.006 0.000 0.196 70 R C 0.451 176.776 176.300 0.041 0.000 0.961 70 R CA -0.296 55.832 56.100 0.047 0.000 1.024 70 R CB 0.002 30.320 30.300 0.030 0.000 0.940 70 R HN 0.280 nan 8.270 nan 0.000 0.480 71 L N 0.847 122.093 121.223 0.039 0.000 2.439 71 L HA 0.037 4.381 4.340 0.006 0.000 0.269 71 L C 1.096 177.994 176.870 0.047 0.000 1.179 71 L CA 0.505 55.370 54.840 0.041 0.000 0.828 71 L CB 0.877 42.962 42.059 0.043 0.000 1.106 71 L HN 0.072 nan 8.230 nan 0.000 0.467 72 Q N -0.197 119.630 119.800 0.045 0.000 2.185 72 Q HA 0.111 4.455 4.340 0.006 0.000 0.234 72 Q C -0.129 175.899 176.000 0.047 0.000 0.819 72 Q CA -0.252 55.578 55.803 0.046 0.000 0.961 72 Q CB 1.001 29.762 28.738 0.038 0.000 1.140 72 Q HN 0.458 nan 8.270 nan 0.000 0.492 73 E N 2.759 122.990 120.200 0.052 0.000 2.384 73 E HA -0.008 4.346 4.350 0.006 0.000 0.266 73 E C -1.753 174.879 176.600 0.054 0.000 1.012 73 E CA -1.394 55.041 56.400 0.057 0.000 0.901 73 E CB 1.044 30.786 29.700 0.070 0.000 0.967 73 E HN 0.046 nan 8.360 nan 0.000 0.435 74 P HA -0.022 nan 4.420 nan 0.000 0.241 74 P C -0.064 177.150 177.300 -0.142 0.000 1.191 74 P CA 0.833 63.897 63.100 -0.061 0.000 0.771 74 P CB 0.117 31.739 31.700 -0.130 0.000 0.929 75 H N -0.528 118.588 119.070 0.077 0.000 2.505 75 H HA 0.194 4.754 4.556 0.006 0.000 0.289 75 H C 0.488 175.930 175.328 0.190 0.000 1.052 75 H CA -0.363 55.668 56.048 -0.028 0.000 1.156 75 H CB -0.022 29.593 29.762 -0.245 0.000 1.507 75 H HN -0.024 nan 8.280 nan 0.000 0.548 76 V N -1.517 118.572 119.914 0.291 0.000 2.417 76 V HA 0.362 4.486 4.120 0.006 0.000 0.291 76 V C 0.360 176.597 176.094 0.239 0.000 1.024 76 V CA -1.368 61.074 62.300 0.235 0.000 0.861 76 V CB 1.488 33.382 31.823 0.119 0.000 0.985 76 V HN -0.080 nan 8.190 nan 0.000 0.436 77 V N 6.506 126.503 119.914 0.138 0.000 2.625 77 V HA 0.050 4.174 4.120 0.006 0.000 0.305 77 V C -1.659 174.426 176.094 -0.014 0.000 1.055 77 V CA -0.045 62.226 62.300 -0.049 0.000 1.209 77 V CB -0.259 31.511 31.823 -0.089 0.000 0.877 77 V HN 0.902 nan 8.190 nan 0.000 0.489 78 P HA 0.169 nan 4.420 nan 0.000 0.268 78 P C -0.514 176.707 177.300 -0.131 0.000 1.204 78 P CA -0.190 62.886 63.100 -0.040 0.000 0.768 78 P CB 0.303 31.989 31.700 -0.024 0.000 0.842 79 I N 3.660 124.205 120.570 -0.042 0.000 2.315 79 I HA 0.142 4.316 4.170 0.006 0.000 0.291 79 I C 1.573 177.727 176.117 0.061 0.000 1.006 79 I CA -0.294 60.994 61.300 -0.020 0.000 1.265 79 I CB 0.079 38.127 38.000 0.080 0.000 1.387 79 I HN 0.540 nan 8.210 nan 0.000 0.475 80 H N 2.878 122.027 119.070 0.132 0.000 2.343 80 H HA 0.033 4.592 4.556 0.005 0.000 0.303 80 H C 0.047 175.450 175.328 0.126 0.000 1.068 80 H CA 0.783 56.906 56.048 0.124 0.000 1.359 80 H CB 0.522 30.363 29.762 0.132 0.000 1.402 80 H HN 0.579 nan 8.280 nan 0.000 0.515 81 D N -1.762 118.811 120.400 0.288 0.000 2.671 81 D HA 0.250 4.893 4.640 0.006 0.000 0.273 81 D C -1.703 174.662 176.300 0.108 0.000 1.264 81 D CA -0.670 53.402 54.000 0.120 0.000 0.788 81 D CB 1.446 42.372 40.800 0.210 0.000 1.324 81 D HN 0.042 nan 8.370 nan 0.000 0.424 82 F N -0.937 118.863 119.950 -0.250 0.000 2.744 82 F HA 0.822 5.350 4.527 0.002 0.000 0.311 82 F C 0.025 175.464 175.800 -0.602 0.000 1.144 82 F CA -0.072 57.530 58.000 -0.664 0.000 0.938 82 F CB 1.130 39.921 39.000 -0.349 0.000 1.292 82 F HN 0.688 nan 8.300 nan 0.000 0.444 83 G N 0.443 108.913 108.800 -0.551 0.000 2.491 83 G HA2 0.359 4.323 3.960 0.006 0.000 0.183 83 G HA3 0.359 4.323 3.960 0.006 0.000 0.183 83 G C -2.166 172.803 174.900 0.116 0.000 1.221 83 G CA -0.328 44.716 45.100 -0.094 0.000 0.996 83 G HN 1.063 nan 8.290 nan 0.000 0.474 84 E N -0.321 120.047 120.200 0.281 0.000 2.222 84 E HA 0.687 5.041 4.350 0.006 0.000 0.267 84 E C -1.310 175.466 176.600 0.293 0.000 0.884 84 E CA -0.808 55.774 56.400 0.303 0.000 0.764 84 E CB 1.746 31.542 29.700 0.161 0.000 1.169 84 E HN 0.449 nan 8.360 nan 0.000 0.413 85 I N 3.074 123.769 120.570 0.208 0.000 2.533 85 I HA 0.211 4.385 4.170 0.006 0.000 0.290 85 I C -0.925 175.226 176.117 0.056 0.000 1.056 85 I CA -0.754 60.587 61.300 0.067 0.000 1.057 85 I CB 2.029 39.997 38.000 -0.054 0.000 1.240 85 I HN 0.595 nan 8.210 nan 0.000 0.423 86 D N 5.082 125.505 120.400 0.038 0.000 2.689 86 D HA -0.193 4.450 4.640 0.006 0.000 0.237 86 D C 1.173 177.497 176.300 0.040 0.000 1.148 86 D CA 1.540 55.558 54.000 0.029 0.000 0.656 86 D CB -1.097 39.712 40.800 0.016 0.000 1.050 86 D HN 1.165 nan 8.370 nan 0.000 0.426 87 G N -0.356 108.475 108.800 0.051 0.000 2.562 87 G HA2 -0.441 3.523 3.960 0.006 0.000 0.241 87 G HA3 -0.441 3.523 3.960 0.006 0.000 0.241 87 G C 0.429 175.371 174.900 0.069 0.000 1.120 87 G CA 0.914 46.046 45.100 0.052 0.000 0.673 87 G HN 0.593 nan 8.290 nan 0.000 0.519 88 Q N 0.923 120.769 119.800 0.076 0.000 2.289 88 Q HA 0.584 4.927 4.340 0.006 0.000 0.273 88 Q C 0.536 176.634 176.000 0.163 0.000 1.029 88 Q CA -0.019 55.841 55.803 0.095 0.000 0.896 88 Q CB 0.371 29.158 28.738 0.083 0.000 1.182 88 Q HN 0.469 nan 8.270 nan 0.000 0.385 89 L N 5.782 127.092 121.223 0.145 0.000 2.305 89 L HA 0.340 4.683 4.340 0.006 0.000 0.281 89 L C -0.554 176.437 176.870 0.202 0.000 1.085 89 L CA -0.786 54.155 54.840 0.168 0.000 0.813 89 L CB 0.019 42.134 42.059 0.093 0.000 1.157 89 L HN 0.710 nan 8.230 nan 0.000 0.436 90 Y N 1.946 122.291 120.300 0.075 0.000 2.536 90 Y HA 0.795 5.350 4.550 0.008 0.000 0.347 90 Y C -0.996 174.959 175.900 0.091 0.000 1.000 90 Y CA -1.391 56.740 58.100 0.052 0.000 1.051 90 Y CB 1.519 40.002 38.460 0.039 0.000 1.259 90 Y HN 0.125 nan 8.280 nan 0.000 0.468 91 V N 3.634 123.570 119.914 0.037 0.000 2.482 91 V HA 0.285 4.408 4.120 0.006 0.000 0.295 91 V C -0.822 175.318 176.094 0.076 0.000 1.026 91 V CA -0.555 61.744 62.300 -0.002 0.000 0.856 91 V CB 1.183 32.980 31.823 -0.043 0.000 1.001 91 V HN 0.962 nan 8.190 nan 0.000 0.424 95 L N 5.342 126.577 121.223 0.020 0.000 2.290 95 L HA 0.592 4.936 4.340 0.006 0.000 0.284 95 L C -1.017 175.839 176.870 -0.024 0.000 1.078 95 L CA -0.176 54.671 54.840 0.012 0.000 0.815 95 L CB 0.804 42.892 42.059 0.048 0.000 1.162 95 L HN 0.496 nan 8.230 nan 0.000 0.435 96 I N 4.198 124.744 120.570 -0.039 0.000 2.530 96 I HA 0.418 4.592 4.170 0.006 0.000 0.297 96 I C -0.159 175.975 176.117 0.028 0.000 1.011 96 I CA -0.583 60.687 61.300 -0.050 0.000 1.107 96 I CB 1.632 39.513 38.000 -0.197 0.000 1.285 96 I HN 0.644 nan 8.210 nan 0.000 0.436 97 N N 2.128 120.860 118.700 0.054 0.000 2.482 97 N HA 0.826 5.569 4.740 0.006 0.000 0.279 97 N C 0.188 175.753 175.510 0.093 0.000 1.182 97 N CA 0.097 53.188 53.050 0.068 0.000 0.969 97 N CB 1.696 40.219 38.487 0.059 0.000 1.201 97 N HN 0.915 nan 8.380 nan 0.000 0.523 98 G N -1.616 107.232 108.800 0.080 0.000 2.334 98 G HA2 0.221 4.185 3.960 0.006 0.000 0.315 98 G HA3 0.221 4.185 3.960 0.006 0.000 0.315 98 G C -1.600 173.339 174.900 0.066 0.000 1.284 98 G CA -0.349 44.801 45.100 0.083 0.000 0.985 98 G HN 0.847 nan 8.290 nan 0.000 0.504 99 V N -2.334 117.614 119.914 0.057 0.000 2.864 99 V HA 0.793 4.917 4.120 0.006 0.000 0.314 99 V C -0.324 175.788 176.094 0.030 0.000 1.073 99 V CA -1.135 61.189 62.300 0.041 0.000 0.956 99 V CB 1.783 33.625 31.823 0.032 0.000 1.023 99 V HN 0.734 nan 8.190 nan 0.000 0.435 100 D N 1.617 122.029 120.400 0.020 0.000 2.449 100 D HA 0.099 4.743 4.640 0.006 0.000 0.236 100 D C 0.835 177.134 176.300 -0.003 0.000 1.149 100 D CA -0.004 53.998 54.000 0.003 0.000 0.878 100 D CB 0.922 41.725 40.800 0.006 0.000 1.198 100 D HN 0.619 nan 8.370 nan 0.000 0.446 101 L N 2.854 124.065 121.223 -0.020 0.000 2.042 101 L HA -0.175 4.169 4.340 0.006 0.000 0.210 101 L C 2.042 178.902 176.870 -0.017 0.000 1.076 101 L CA 2.080 56.903 54.840 -0.027 0.000 0.749 101 L CB -0.939 41.090 42.059 -0.050 0.000 0.893 101 L HN 0.515 nan 8.230 nan 0.000 0.432 102 A N -0.135 122.678 122.820 -0.011 0.000 1.892 102 A HA -0.049 4.274 4.320 0.006 0.000 0.218 102 A C 1.696 179.288 177.584 0.013 0.000 1.188 102 A CA 1.495 53.538 52.037 0.010 0.000 0.631 102 A CB -1.347 17.668 19.000 0.025 0.000 0.822 102 A HN 0.585 nan 8.150 nan 0.000 0.447 106 R N 1.125 121.622 120.500 -0.005 0.000 2.103 106 R HA -0.087 4.256 4.340 0.006 0.000 0.242 106 R C 1.712 178.011 176.300 -0.003 0.000 1.142 106 R CA 1.813 57.913 56.100 -0.001 0.000 0.960 106 R CB -0.169 30.137 30.300 0.009 0.000 0.858 106 R HN 0.366 nan 8.270 nan 0.000 0.439 107 R N -0.448 120.051 120.500 -0.002 0.000 2.290 107 R HA 0.070 4.414 4.340 0.006 0.000 0.197 107 R C 1.381 177.678 176.300 -0.006 0.000 0.913 107 R CA 0.387 56.487 56.100 -0.001 0.000 1.040 107 R CB 0.428 30.730 30.300 0.004 0.000 0.992 107 R HN 0.312 nan 8.270 nan 0.000 0.500 108 Q N -0.472 119.321 119.800 -0.012 0.000 2.157 108 Q HA 0.168 4.512 4.340 0.006 0.000 0.235 108 Q C 0.275 176.259 176.000 -0.026 0.000 0.803 108 Q CA 0.296 56.089 55.803 -0.017 0.000 0.967 108 Q CB 1.817 30.545 28.738 -0.017 0.000 1.150 108 Q HN 0.353 nan 8.270 nan 0.000 0.482 109 G N 2.542 111.325 108.800 -0.029 0.000 2.645 109 G HA2 -0.231 3.733 3.960 0.006 0.000 0.239 109 G HA3 -0.231 3.733 3.960 0.006 0.000 0.239 109 G C -2.600 172.268 174.900 -0.054 0.000 1.331 109 G CA -0.579 44.497 45.100 -0.040 0.000 0.890 109 G HN 0.110 nan 8.290 nan 0.000 0.572 110 P HA 0.400 nan 4.420 nan 0.000 0.269 110 P C 0.156 177.405 177.300 -0.085 0.000 1.215 110 P CA -0.087 62.957 63.100 -0.094 0.000 0.780 110 P CB 0.424 32.054 31.700 -0.117 0.000 0.898 111 L N 1.058 122.223 121.223 -0.098 0.000 2.334 111 L HA 0.430 4.773 4.340 0.006 0.000 0.277 111 L C 1.050 177.860 176.870 -0.100 0.000 1.075 111 L CA -1.148 53.641 54.840 -0.086 0.000 0.804 111 L CB 0.732 42.740 42.059 -0.084 0.000 1.174 111 L HN 0.407 nan 8.230 nan 0.000 0.438 112 A N 4.150 126.925 122.820 -0.077 0.000 2.584 112 A HA 0.099 4.422 4.320 0.006 0.000 0.239 112 A C -1.543 175.986 177.584 -0.092 0.000 1.043 112 A CA -0.682 51.311 52.037 -0.074 0.000 0.756 112 A CB -0.298 18.674 19.000 -0.047 0.000 0.963 112 A HN 0.638 nan 8.150 nan 0.000 0.511 113 P HA -0.155 nan 4.420 nan 0.000 0.215 113 P C -1.418 175.841 177.300 -0.068 0.000 1.157 113 P CA 1.693 64.695 63.100 -0.163 0.000 0.874 113 P CB -0.786 30.798 31.700 -0.194 0.000 0.790 114 P HA -0.138 nan 4.420 nan 0.000 0.216 114 P C 1.610 178.909 177.300 -0.002 0.000 1.150 114 P CA 1.471 64.582 63.100 0.019 0.000 0.837 114 P CB -0.269 31.442 31.700 0.018 0.000 0.786 115 R N -0.242 120.242 120.500 -0.027 0.000 2.066 115 R HA -0.069 4.274 4.340 0.006 0.000 0.232 115 R C 2.187 178.454 176.300 -0.055 0.000 1.131 115 R CA 1.581 57.658 56.100 -0.038 0.000 0.955 115 R CB -0.967 29.309 30.300 -0.040 0.000 0.851 115 R HN 0.042 nan 8.270 nan 0.000 0.432 116 A N 0.121 122.896 122.820 -0.075 0.000 1.892 116 A HA -0.167 4.157 4.320 0.006 0.000 0.218 116 A C 2.260 179.801 177.584 -0.071 0.000 1.188 116 A CA 1.960 53.942 52.037 -0.092 0.000 0.631 116 A CB -0.818 18.099 19.000 -0.140 0.000 0.822 116 A HN 0.225 nan 8.150 nan 0.000 0.447 117 V N -0.124 119.768 119.914 -0.037 0.000 2.255 117 V HA -0.273 3.851 4.120 0.006 0.000 0.247 117 V C 3.083 179.157 176.094 -0.033 0.000 1.051 117 V CA 2.078 64.384 62.300 0.009 0.000 1.018 117 V CB -1.487 30.401 31.823 0.109 0.000 0.641 117 V HN 0.653 nan 8.190 nan 0.000 0.445 118 A N 0.026 122.825 122.820 -0.036 0.000 1.903 118 A HA -0.263 4.061 4.320 0.006 0.000 0.219 118 A C 2.182 179.680 177.584 -0.143 0.000 1.191 118 A CA 2.483 54.472 52.037 -0.080 0.000 0.638 118 A CB -0.676 18.288 19.000 -0.059 0.000 0.823 118 A HN 0.531 nan 8.150 nan 0.000 0.451 119 I N -0.751 119.743 120.570 -0.127 0.000 2.142 119 I HA -0.208 3.966 4.170 0.006 0.000 0.240 119 I C 2.369 178.379 176.117 -0.178 0.000 1.078 119 I CA 1.201 62.406 61.300 -0.159 0.000 1.343 119 I CB -0.379 37.551 38.000 -0.117 0.000 1.046 119 I HN 0.160 nan 8.210 nan 0.000 0.405 120 V N 0.801 120.635 119.914 -0.134 0.000 2.324 120 V HA -0.332 3.791 4.120 0.006 0.000 0.250 120 V C 2.638 178.631 176.094 -0.169 0.000 1.060 120 V CA 2.024 64.247 62.300 -0.129 0.000 1.042 120 V CB -0.831 30.942 31.823 -0.083 0.000 0.650 120 V HN 0.408 nan 8.190 nan 0.000 0.450 121 R N -0.272 120.121 120.500 -0.179 0.000 2.083 121 R HA -0.232 4.112 4.340 0.006 0.000 0.237 121 R C 2.442 178.549 176.300 -0.321 0.000 1.137 121 R CA 2.143 58.115 56.100 -0.214 0.000 0.951 121 R CB -0.218 29.964 30.300 -0.196 0.000 0.851 121 R HN 0.623 nan 8.270 nan 0.000 0.434 122 Q N -0.259 119.263 119.800 -0.464 0.000 2.084 122 Q HA -0.156 4.188 4.340 0.006 0.000 0.202 122 Q C 2.120 177.751 176.000 -0.616 0.000 0.978 122 Q CA 1.570 56.854 55.803 -0.866 0.000 0.844 122 Q CB -0.078 28.002 28.738 -1.096 0.000 0.898 122 Q HN 0.334 nan 8.270 nan 0.000 0.426 123 I N 0.289 120.639 120.570 -0.366 0.000 2.286 123 I HA -0.127 4.047 4.170 0.006 0.000 0.245 123 I C 2.308 178.312 176.117 -0.187 0.000 1.104 123 I CA 1.293 62.453 61.300 -0.234 0.000 1.397 123 I CB -0.640 37.254 38.000 -0.176 0.000 1.072 123 I HN 0.217 nan 8.210 nan 0.000 0.417 124 G N -0.808 107.884 108.800 -0.179 0.000 2.442 124 G HA2 -0.300 3.663 3.960 0.006 0.000 0.219 124 G HA3 -0.300 3.663 3.960 0.006 0.000 0.219 124 G C 1.815 176.642 174.900 -0.122 0.000 1.141 124 G CA 1.134 46.153 45.100 -0.135 0.000 0.763 124 G HN 0.404 nan 8.290 nan 0.000 0.554 125 S N 0.753 116.359 115.700 -0.155 0.000 2.356 125 S HA -0.002 4.471 4.470 0.006 0.000 0.223 125 S C 2.772 177.342 174.600 -0.050 0.000 1.032 125 S CA 1.735 59.874 58.200 -0.103 0.000 1.005 125 S CB -0.527 62.591 63.200 -0.136 0.000 0.867 125 S HN 0.576 nan 8.310 nan 0.000 0.449 126 A N 1.530 124.311 122.820 -0.065 0.000 1.883 126 A HA -0.001 4.322 4.320 0.006 0.000 0.217 126 A C 2.257 179.792 177.584 -0.082 0.000 1.186 126 A CA 1.624 53.641 52.037 -0.034 0.000 0.624 126 A CB -0.915 18.063 19.000 -0.036 0.000 0.822 126 A HN 0.585 nan 8.150 nan 0.000 0.444 127 L N -0.579 120.572 121.223 -0.119 0.000 2.017 127 L HA -0.221 4.122 4.340 0.006 0.000 0.208 127 L C 2.277 179.131 176.870 -0.028 0.000 1.073 127 L CA 1.606 56.373 54.840 -0.122 0.000 0.745 127 L CB -0.820 41.175 42.059 -0.107 0.000 0.894 127 L HN 0.314 nan 8.230 nan 0.000 0.432 128 D N 0.260 120.649 120.400 -0.018 0.000 2.116 128 D HA -0.211 4.432 4.640 0.006 0.000 0.193 128 D C 2.203 178.542 176.300 0.066 0.000 0.998 128 D CA 1.694 55.709 54.000 0.026 0.000 0.836 128 D CB -0.112 40.689 40.800 0.002 0.000 0.951 128 D HN 0.346 nan 8.370 nan 0.000 0.449 129 A N 0.990 123.830 122.820 0.034 0.000 1.908 129 A HA -0.080 4.243 4.320 0.006 0.000 0.218 129 A C 2.324 179.935 177.584 0.046 0.000 1.181 129 A CA 2.467 54.527 52.037 0.039 0.000 0.627 129 A CB -0.773 18.247 19.000 0.033 0.000 0.818 129 A HN 0.254 nan 8.150 nan 0.000 0.445 130 A N -0.767 122.077 122.820 0.041 0.000 1.851 130 A HA -0.214 4.110 4.320 0.006 0.000 0.216 130 A C 2.013 179.649 177.584 0.088 0.000 1.195 130 A CA 2.210 54.285 52.037 0.063 0.000 0.622 130 A CB -1.156 17.872 19.000 0.047 0.000 0.831 130 A HN 0.762 nan 8.150 nan 0.000 0.444 131 H N 0.054 119.140 119.070 0.027 0.000 2.321 131 H HA -0.144 4.417 4.556 0.008 0.000 0.295 131 H C 2.090 177.427 175.328 0.014 0.000 1.102 131 H CA 2.454 58.516 56.048 0.024 0.000 1.266 131 H CB -0.282 29.492 29.762 0.020 0.000 1.363 131 H HN 0.414 nan 8.280 nan 0.000 0.492 132 A N 0.061 122.902 122.820 0.035 0.000 2.015 132 A HA 0.067 4.391 4.320 0.006 0.000 0.219 132 A C 2.312 179.863 177.584 -0.054 0.000 1.163 132 A CA 1.359 53.388 52.037 -0.013 0.000 0.646 132 A CB -0.786 18.241 19.000 0.046 0.000 0.806 132 A HN 0.595 nan 8.150 nan 0.000 0.448 133 A N -1.746 121.051 122.820 -0.039 0.000 2.345 133 A HA 0.454 4.777 4.320 0.006 0.000 0.225 133 A C 1.494 179.041 177.584 -0.062 0.000 1.243 133 A CA 0.935 52.951 52.037 -0.036 0.000 0.875 133 A CB -0.816 18.179 19.000 -0.008 0.000 0.929 133 A HN 1.841 nan 8.150 nan 0.000 0.502 134 G N -1.712 107.020 108.800 -0.112 0.000 2.204 134 G HA2 0.135 4.099 3.960 0.006 0.000 0.244 134 G HA3 0.135 4.099 3.960 0.006 0.000 0.244 134 G C 0.305 175.156 174.900 -0.080 0.000 1.062 134 G CA 0.113 45.134 45.100 -0.131 0.000 0.798 134 G HN 1.683 nan 8.290 nan 0.000 0.496 135 A N 0.318 123.115 122.820 -0.039 0.000 3.253 135 A HA 0.692 5.015 4.320 0.006 0.000 0.290 135 A C 0.682 178.323 177.584 0.096 0.000 0.950 135 A CA 0.591 52.633 52.037 0.008 0.000 0.986 135 A CB 0.247 19.262 19.000 0.026 0.000 1.104 135 A HN 0.814 nan 8.150 nan 0.000 0.481 136 T N 1.929 116.528 114.554 0.074 0.000 2.867 136 T HA 0.087 4.440 4.350 0.006 0.000 0.297 136 T C 0.111 174.916 174.700 0.176 0.000 0.989 136 T CA 0.616 62.826 62.100 0.183 0.000 1.159 136 T CB -0.170 68.830 68.868 0.220 0.000 0.928 136 T HN 0.520 nan 8.240 nan 0.000 0.538 137 H N 3.009 122.109 119.070 0.050 0.000 2.767 137 H HA 0.120 4.679 4.556 0.005 0.000 0.316 137 H C 1.287 176.638 175.328 0.039 0.000 1.059 137 H CA -0.337 55.730 56.048 0.032 0.000 1.461 137 H CB 0.888 30.664 29.762 0.024 0.000 1.475 137 H HN 0.567 nan 8.280 nan 0.000 0.531 138 R N 1.644 122.195 120.500 0.085 0.000 2.328 138 R HA -0.084 4.259 4.340 0.006 0.000 0.207 138 R C -0.329 176.020 176.300 0.082 0.000 1.056 138 R CA 1.004 57.147 56.100 0.071 0.000 1.016 138 R CB 0.089 30.401 30.300 0.021 0.000 0.872 138 R HN 0.771 nan 8.270 nan 0.000 0.471 139 D N -3.399 117.071 120.400 0.117 0.000 2.871 139 D HA 0.117 4.761 4.640 0.006 0.000 0.330 139 D C -1.303 175.063 176.300 0.109 0.000 1.364 139 D CA -0.742 53.325 54.000 0.112 0.000 0.759 139 D CB 0.977 41.835 40.800 0.097 0.000 1.325 139 D HN -0.208 nan 8.370 nan 0.000 0.452 140 V N -1.180 118.770 119.914 0.060 0.000 2.808 140 V HA 0.707 4.831 4.120 0.006 0.000 0.308 140 V C -0.766 175.228 176.094 -0.166 0.000 1.099 140 V CA -0.911 61.373 62.300 -0.026 0.000 0.920 140 V CB 1.698 33.486 31.823 -0.058 0.000 1.014 140 V HN 0.623 nan 8.190 nan 0.000 0.425 141 K N 3.487 123.769 120.400 -0.197 0.000 2.259 141 K HA 0.557 4.880 4.320 0.006 0.000 0.249 141 K C -2.193 174.235 176.600 -0.288 0.000 0.942 141 K CA -1.885 54.186 56.287 -0.360 0.000 0.816 141 K CB 2.427 34.854 32.500 -0.122 0.000 1.155 141 K HN 0.261 nan 8.250 nan 0.000 0.428 142 P HA -0.184 nan 4.420 nan 0.000 0.217 142 P C -0.080 177.163 177.300 -0.095 0.000 1.148 142 P CA 1.239 64.239 63.100 -0.167 0.000 0.828 142 P CB 0.266 31.899 31.700 -0.111 0.000 0.783 143 E N -1.123 119.035 120.200 -0.070 0.000 2.515 143 E HA -0.088 4.266 4.350 0.006 0.000 0.201 143 E C 0.738 177.295 176.600 -0.072 0.000 1.071 143 E CA 0.700 57.079 56.400 -0.035 0.000 0.880 143 E CB -0.981 28.726 29.700 0.012 0.000 0.828 143 E HN 0.468 nan 8.360 nan 0.000 0.540 144 N N -0.220 118.421 118.700 -0.099 0.000 2.214 144 N HA 0.226 4.970 4.740 0.006 0.000 0.214 144 N C -0.596 174.837 175.510 -0.127 0.000 1.132 144 N CA -0.077 52.894 53.050 -0.131 0.000 0.856 144 N CB 0.815 39.250 38.487 -0.087 0.000 1.020 144 N HN 0.039 nan 8.380 nan 0.000 0.509 145 I N 1.554 122.064 120.570 -0.100 0.000 2.389 145 I HA 0.279 4.452 4.170 0.006 0.000 0.288 145 I C -1.262 174.834 176.117 -0.036 0.000 0.999 145 I CA -0.864 60.393 61.300 -0.071 0.000 1.129 145 I CB 1.777 39.727 38.000 -0.084 0.000 1.288 145 I HN -0.095 nan 8.210 nan 0.000 0.444 146 L N 8.427 129.658 121.223 0.014 0.000 2.319 146 L HA 0.537 4.881 4.340 0.006 0.000 0.281 146 L C -0.778 176.165 176.870 0.122 0.000 1.005 146 L CA -0.430 54.449 54.840 0.065 0.000 0.828 146 L CB 1.632 43.743 42.059 0.086 0.000 1.227 146 L HN 0.273 nan 8.230 nan 0.000 0.415 147 V N 4.916 124.882 119.914 0.087 0.000 2.350 147 V HA 0.551 4.674 4.120 0.006 0.000 0.276 147 V C 0.424 176.596 176.094 0.130 0.000 1.028 147 V CA -0.201 62.153 62.300 0.089 0.000 0.860 147 V CB 1.068 32.912 31.823 0.035 0.000 0.990 147 V HN 0.946 nan 8.190 nan 0.000 0.453 148 S N 3.046 118.862 115.700 0.193 0.000 2.590 148 S HA 0.673 5.146 4.470 0.006 0.000 0.282 148 S C 1.660 176.344 174.600 0.140 0.000 1.136 148 S CA 0.065 58.379 58.200 0.190 0.000 1.030 148 S CB 1.101 64.465 63.200 0.273 0.000 1.195 148 S HN 0.971 nan 8.310 nan 0.000 0.506 149 A N 1.346 124.233 122.820 0.111 0.000 2.182 149 A HA -0.246 4.077 4.320 0.006 0.000 0.235 149 A C 0.639 178.272 177.584 0.082 0.000 1.757 149 A CA 2.452 54.536 52.037 0.077 0.000 0.923 149 A CB -1.318 17.712 19.000 0.049 0.000 0.784 149 A HN 0.752 nan 8.150 nan 0.000 0.514 150 D N -0.229 120.232 120.400 0.102 0.000 2.943 150 D HA 0.429 5.072 4.640 0.006 0.000 0.249 150 D C -0.671 175.691 176.300 0.103 0.000 1.231 150 D CA 0.283 54.336 54.000 0.089 0.000 0.979 150 D CB 0.030 40.879 40.800 0.082 0.000 1.053 150 D HN 0.334 nan 8.370 nan 0.000 0.504 151 D N -0.011 120.440 120.400 0.085 0.000 2.911 151 D HA -0.268 4.376 4.640 0.006 0.000 0.227 151 D C -0.516 175.814 176.300 0.050 0.000 1.164 151 D CA 0.499 54.528 54.000 0.048 0.000 0.782 151 D CB -1.530 39.275 40.800 0.008 0.000 1.094 151 D HN 0.394 nan 8.370 nan 0.000 0.425 152 F N 0.619 120.555 119.950 -0.023 0.000 2.445 152 F HA 0.466 4.996 4.527 0.005 0.000 0.359 152 F C 0.483 176.225 175.800 -0.096 0.000 1.101 152 F CA -0.292 57.672 58.000 -0.060 0.000 1.177 152 F CB 0.614 39.571 39.000 -0.071 0.000 1.110 152 F HN 0.022 nan 8.300 nan 0.000 0.522 153 A N 6.192 128.778 122.820 -0.390 0.000 2.331 153 A HA 0.629 4.953 4.320 0.006 0.000 0.320 153 A C -1.894 175.527 177.584 -0.272 0.000 1.138 153 A CA -0.423 51.491 52.037 -0.206 0.000 0.790 153 A CB 0.455 19.334 19.000 -0.202 0.000 1.206 153 A HN 0.751 nan 8.150 nan 0.000 0.470 154 Y N 0.885 121.229 120.300 0.073 0.000 2.409 154 Y HA 0.504 5.057 4.550 0.005 0.000 0.339 154 Y C 0.034 175.918 175.900 -0.028 0.000 1.033 154 Y CA -0.692 57.452 58.100 0.073 0.000 1.094 154 Y CB 1.910 40.429 38.460 0.098 0.000 1.210 154 Y HN 0.638 nan 8.280 nan 0.000 0.456 155 L N 5.312 126.609 121.223 0.124 0.000 2.278 155 L HA 0.559 4.903 4.340 0.006 0.000 0.287 155 L C -0.607 176.258 176.870 -0.008 0.000 1.072 155 L CA -0.355 54.485 54.840 -0.000 0.000 0.819 155 L CB -0.058 41.955 42.059 -0.076 0.000 1.176 155 L HN 0.448 nan 8.230 nan 0.000 0.435 156 V N 1.638 121.479 119.914 -0.123 0.000 2.769 156 V HA 0.562 4.685 4.120 0.006 0.000 0.312 156 V C 0.083 176.017 176.094 -0.267 0.000 1.058 156 V CA -0.459 61.660 62.300 -0.302 0.000 0.952 156 V CB 1.671 33.034 31.823 -0.767 0.000 1.019 156 V HN 0.797 nan 8.190 nan 0.000 0.445 157 D N 1.445 121.771 120.400 -0.124 0.000 2.434 157 D HA 0.228 4.872 4.640 0.006 0.000 0.232 157 D C -0.017 176.387 176.300 0.173 0.000 1.166 157 D CA -0.097 53.954 54.000 0.084 0.000 0.830 157 D CB -0.529 40.373 40.800 0.169 0.000 0.960 157 D HN 0.625 nan 8.370 nan 0.000 0.497 158 F N -2.915 117.049 119.950 0.022 0.000 2.980 158 F HA 0.845 5.375 4.527 0.005 0.000 0.335 158 F C 0.796 176.603 175.800 0.012 0.000 1.210 158 F CA -1.239 56.765 58.000 0.006 0.000 0.986 158 F CB 0.620 39.612 39.000 -0.012 0.000 1.469 158 F HN -0.154 nan 8.300 nan 0.000 0.519 159 G N -0.038 108.925 108.800 0.272 0.000 3.414 159 G HA2 0.699 4.662 3.960 0.006 0.000 0.196 159 G HA3 0.699 4.662 3.960 0.006 0.000 0.196 159 G C -0.847 174.161 174.900 0.179 0.000 1.486 159 G CA -0.658 44.528 45.100 0.144 0.000 0.811 159 G HN 0.593 nan 8.290 nan 0.000 0.704 178 T N -0.302 114.348 114.554 0.160 0.000 2.907 178 T HA 0.514 4.868 4.350 0.006 0.000 0.292 178 T C 0.984 175.756 174.700 0.119 0.000 1.043 178 T CA -0.757 61.407 62.100 0.108 0.000 1.003 178 T CB 1.831 70.752 68.868 0.089 0.000 1.084 178 T HN 0.260 nan 8.240 nan 0.000 0.483 179 L N 0.540 121.761 121.223 -0.003 0.000 2.349 179 L HA 0.015 4.359 4.340 0.006 0.000 0.220 179 L C 1.978 178.954 176.870 0.176 0.000 1.130 179 L CA 1.482 56.377 54.840 0.092 0.000 0.791 179 L CB -1.283 40.814 42.059 0.062 0.000 0.918 179 L HN 0.713 nan 8.230 nan 0.000 0.444 180 Y N -1.891 118.444 120.300 0.058 0.000 2.315 180 Y HA -0.186 4.368 4.550 0.006 0.000 0.288 180 Y C 0.774 176.483 175.900 -0.317 0.000 1.154 180 Y CA 0.340 58.294 58.100 -0.243 0.000 1.229 180 Y CB -0.840 37.172 38.460 -0.748 0.000 0.980 180 Y HN 0.121 nan 8.280 nan 0.000 0.540 184 P HA -0.116 nan 4.420 nan 0.000 0.217 184 P C 1.289 178.474 177.300 -0.191 0.000 1.150 184 P CA 1.582 64.653 63.100 -0.048 0.000 0.832 184 P CB 0.147 31.853 31.700 0.010 0.000 0.787 185 E N 0.803 120.778 120.200 -0.376 0.000 2.331 185 E HA -0.206 4.148 4.350 0.006 0.000 0.199 185 E C 1.579 177.871 176.600 -0.514 0.000 1.008 185 E CA 1.048 57.173 56.400 -0.458 0.000 0.843 185 E CB -0.675 28.607 29.700 -0.697 0.000 0.761 185 E HN 0.325 nan 8.360 nan 0.000 0.507 186 R N -0.441 119.702 120.500 -0.595 0.000 2.193 186 R HA 0.044 4.388 4.340 0.006 0.000 0.213 186 R C 1.902 177.936 176.300 -0.444 0.000 1.055 186 R CA 1.022 56.802 56.100 -0.533 0.000 0.995 186 R CB -0.249 29.653 30.300 -0.663 0.000 0.893 186 R HN 0.180 nan 8.270 nan 0.000 0.459 187 F N -0.081 119.791 119.950 -0.131 0.000 2.367 187 F HA 0.052 4.583 4.527 0.007 0.000 0.298 187 F C 1.578 177.341 175.800 -0.062 0.000 1.094 187 F CA 0.437 58.386 58.000 -0.086 0.000 1.409 187 F CB -0.116 38.832 39.000 -0.088 0.000 1.064 187 F HN -0.139 nan 8.300 nan 0.000 0.528 188 S N -1.757 113.980 115.700 0.063 0.000 3.081 188 S HA 0.506 4.980 4.470 0.006 0.000 0.316 188 S C -0.531 174.074 174.600 0.008 0.000 1.089 188 S CA -0.633 57.587 58.200 0.034 0.000 0.897 188 S CB 0.846 64.066 63.200 0.033 0.000 1.358 188 S HN -0.065 nan 8.310 nan 0.000 0.678 195 R N 0.808 121.421 120.500 0.188 0.000 2.239 195 R HA 0.824 5.167 4.340 0.006 0.000 0.332 195 R C 0.264 176.651 176.300 0.144 0.000 0.988 195 R CA -0.362 55.806 56.100 0.113 0.000 0.859 195 R CB 0.605 30.858 30.300 -0.077 0.000 1.148 195 R HN 1.518 nan 8.270 nan 0.000 0.482 196 A N 1.152 124.077 122.820 0.174 0.000 2.169 196 A HA 0.003 4.327 4.320 0.006 0.000 0.212 196 A C 1.487 179.147 177.584 0.128 0.000 1.153 196 A CA 1.086 53.188 52.037 0.109 0.000 0.756 196 A CB 0.025 19.046 19.000 0.036 0.000 0.813 196 A HN 0.853 nan 8.150 nan 0.000 0.471 197 D N 0.927 121.397 120.400 0.117 0.000 2.178 197 D HA -0.190 4.454 4.640 0.006 0.000 0.201 197 D C 1.552 177.914 176.300 0.105 0.000 0.980 197 D CA 1.133 55.198 54.000 0.108 0.000 0.842 197 D CB -0.678 40.174 40.800 0.087 0.000 0.948 197 D HN 0.485 nan 8.370 nan 0.000 0.472 198 I N -0.348 120.283 120.570 0.100 0.000 2.208 198 I HA -0.283 3.891 4.170 0.006 0.000 0.245 198 I C 2.471 178.684 176.117 0.159 0.000 1.097 198 I CA 1.173 62.536 61.300 0.105 0.000 1.363 198 I CB -0.386 37.679 38.000 0.107 0.000 1.051 198 I HN -0.053 nan 8.210 nan 0.000 0.413 199 Y N 1.315 121.658 120.300 0.072 0.000 2.089 199 Y HA -0.317 4.236 4.550 0.006 0.000 0.282 199 Y C 2.574 178.541 175.900 0.112 0.000 1.139 199 Y CA 1.725 59.877 58.100 0.087 0.000 1.123 199 Y CB -0.388 38.103 38.460 0.052 0.000 0.980 199 Y HN 0.124 nan 8.280 nan 0.000 0.493 200 A N 0.276 123.315 122.820 0.365 0.000 1.873 200 A HA -0.289 4.034 4.320 0.006 0.000 0.218 200 A C 2.174 179.867 177.584 0.182 0.000 1.193 200 A CA 2.089 54.313 52.037 0.312 0.000 0.629 200 A CB -1.434 17.703 19.000 0.229 0.000 0.826 200 A HN 0.568 nan 8.150 nan 0.000 0.447 201 L N -0.114 121.167 121.223 0.096 0.000 2.127 201 L HA -0.154 4.190 4.340 0.006 0.000 0.211 201 L C 2.512 179.405 176.870 0.039 0.000 1.089 201 L CA 2.687 57.546 54.840 0.032 0.000 0.757 201 L CB -0.737 41.320 42.059 -0.004 0.000 0.899 201 L HN 0.464 nan 8.230 nan 0.000 0.434 202 T N -2.115 112.461 114.554 0.037 0.000 2.812 202 T HA -0.162 4.191 4.350 0.006 0.000 0.264 202 T C 2.005 176.727 174.700 0.038 0.000 1.042 202 T CA 1.334 63.446 62.100 0.019 0.000 1.140 202 T CB -0.738 68.119 68.868 -0.019 0.000 0.870 202 T HN 0.439 nan 8.240 nan 0.000 0.445 203 C N 1.341 120.666 119.300 0.041 0.000 2.413 203 C HA -0.047 4.417 4.460 0.006 0.000 0.276 203 C C 2.869 178.025 174.990 0.277 0.000 1.236 203 C CA 0.188 59.292 59.018 0.143 0.000 1.735 203 C CB -1.341 26.573 27.740 0.290 0.000 2.031 203 C HN 0.347 nan 8.230 nan 0.000 0.474 204 V N 0.910 120.972 119.914 0.246 0.000 2.295 204 V HA -0.208 3.915 4.120 0.006 0.000 0.246 204 V C 2.391 178.529 176.094 0.073 0.000 1.049 204 V CA 2.088 64.467 62.300 0.132 0.000 1.024 204 V CB -0.834 30.967 31.823 -0.036 0.000 0.648 204 V HN 0.532 nan 8.190 nan 0.000 0.447 205 L N -0.321 120.932 121.223 0.049 0.000 1.989 205 L HA -0.233 4.111 4.340 0.006 0.000 0.211 205 L C 2.300 179.171 176.870 0.001 0.000 1.071 205 L CA 2.317 57.160 54.840 0.006 0.000 0.749 205 L CB -1.067 41.002 42.059 0.017 0.000 0.890 205 L HN 0.447 nan 8.230 nan 0.000 0.431 206 Y N 0.740 121.003 120.300 -0.061 0.000 2.069 206 Y HA -0.379 4.175 4.550 0.006 0.000 0.278 206 Y C 2.731 178.578 175.900 -0.088 0.000 1.175 206 Y CA 2.577 60.624 58.100 -0.088 0.000 1.134 206 Y CB -0.418 37.982 38.460 -0.100 0.000 0.965 206 Y HN 0.506 nan 8.280 nan 0.000 0.498 207 E N -0.950 119.302 120.200 0.087 0.000 2.118 207 E HA -0.247 4.107 4.350 0.006 0.000 0.195 207 E C 2.175 178.712 176.600 -0.105 0.000 0.992 207 E CA 1.629 58.029 56.400 0.000 0.000 0.804 207 E CB -0.371 29.400 29.700 0.118 0.000 0.741 207 E HN 0.598 nan 8.360 nan 0.000 0.458 208 C N 0.261 119.505 119.300 -0.093 0.000 2.422 208 C HA -0.099 4.365 4.460 0.006 0.000 0.279 208 C C 2.502 177.382 174.990 -0.182 0.000 1.305 208 C CA 0.410 59.356 59.018 -0.119 0.000 1.757 208 C CB -0.903 26.773 27.740 -0.107 0.000 1.962 208 C HN 0.447 nan 8.230 nan 0.000 0.499 209 L N 0.713 121.778 121.223 -0.264 0.000 2.034 209 L HA -0.065 4.279 4.340 0.006 0.000 0.203 209 L C 2.910 179.583 176.870 -0.328 0.000 1.074 209 L CA 2.062 56.702 54.840 -0.333 0.000 0.748 209 L CB -1.016 40.780 42.059 -0.439 0.000 0.905 209 L HN 0.438 nan 8.230 nan 0.000 0.439 210 T N -3.948 110.344 114.554 -0.438 0.000 2.937 210 T HA 0.184 4.538 4.350 0.006 0.000 0.260 210 T C 1.501 176.059 174.700 -0.237 0.000 1.051 210 T CA 0.871 62.733 62.100 -0.396 0.000 1.141 210 T CB 0.501 68.993 68.868 -0.627 0.000 0.879 210 T HN 0.483 nan 8.240 nan 0.000 0.459 211 G N 0.795 109.474 108.800 -0.203 0.000 2.316 211 G HA2 -0.069 3.895 3.960 0.006 0.000 0.203 211 G HA3 -0.069 3.895 3.960 0.006 0.000 0.203 211 G C 0.234 175.079 174.900 -0.091 0.000 0.999 211 G CA 0.105 45.132 45.100 -0.122 0.000 0.649 211 G HN 1.374 nan 8.290 nan 0.000 0.489 212 S N 0.564 116.209 115.700 -0.093 0.000 2.588 212 S HA 0.833 5.307 4.470 0.006 0.000 0.275 212 S C -3.240 171.380 174.600 0.033 0.000 1.130 212 S CA -1.340 56.830 58.200 -0.050 0.000 0.855 212 S CB 3.308 66.480 63.200 -0.046 0.000 1.116 212 S HN 0.275 nan 8.310 nan 0.000 0.472 213 P HA 0.235 nan 4.420 nan 0.000 0.272 213 P C -1.916 175.345 177.300 -0.065 0.000 1.223 213 P CA -1.265 61.792 63.100 -0.072 0.000 0.784 213 P CB -0.094 31.357 31.700 -0.416 0.000 0.923 214 P HA -0.126 nan 4.420 nan 0.000 0.218 214 P C -0.159 176.733 177.300 -0.680 0.000 1.148 214 P CA 1.706 64.272 63.100 -0.890 0.000 0.822 214 P CB -0.069 30.809 31.700 -1.370 0.000 0.784 215 Y N -0.748 119.425 120.300 -0.211 0.000 2.326 215 Y HA 0.419 4.973 4.550 0.006 0.000 0.331 215 Y C 1.051 176.932 175.900 -0.032 0.000 0.962 215 Y CA -1.250 56.757 58.100 -0.155 0.000 1.167 215 Y CB 1.522 39.819 38.460 -0.272 0.000 1.148 215 Y HN -0.181 nan 8.280 nan 0.000 0.463 216 Q N 1.196 121.078 119.800 0.138 0.000 2.162 216 Q HA 0.779 5.123 4.340 0.006 0.000 0.197 216 Q C 0.344 176.422 176.000 0.130 0.000 1.013 216 Q CA 0.390 56.267 55.803 0.124 0.000 1.040 216 Q CB 1.582 30.357 28.738 0.061 0.000 1.114 216 Q HN 0.920 nan 8.270 nan 0.000 0.547 217 G N 0.312 109.185 108.800 0.122 0.000 2.549 217 G HA2 -0.115 3.849 3.960 0.006 0.000 0.404 217 G HA3 -0.115 3.849 3.960 0.006 0.000 0.404 217 G C -1.401 173.547 174.900 0.081 0.000 1.292 217 G CA -0.381 44.766 45.100 0.077 0.000 0.935 217 G HN 0.786 nan 8.290 nan 0.000 0.512 218 D N -0.635 119.782 120.400 0.029 0.000 2.423 218 D HA 0.427 5.070 4.640 0.006 0.000 0.255 218 D C 1.615 177.895 176.300 -0.034 0.000 1.174 218 D CA 0.016 54.018 54.000 0.002 0.000 1.008 218 D CB 0.297 41.094 40.800 -0.005 0.000 1.101 218 D HN 0.659 nan 8.370 nan 0.000 0.516 219 Q N -1.041 118.724 119.800 -0.058 0.000 2.112 219 Q HA -0.171 4.173 4.340 0.006 0.000 0.206 219 Q C 1.837 177.783 176.000 -0.091 0.000 0.987 219 Q CA 1.196 56.950 55.803 -0.082 0.000 0.858 219 Q CB -0.271 28.426 28.738 -0.068 0.000 0.905 219 Q HN 0.477 nan 8.270 nan 0.000 0.420 220 L N 0.713 121.887 121.223 -0.081 0.000 1.961 220 L HA -0.216 4.127 4.340 0.006 0.000 0.210 220 L C 2.556 179.355 176.870 -0.117 0.000 1.072 220 L CA 2.425 57.204 54.840 -0.102 0.000 0.749 220 L CB -0.963 41.051 42.059 -0.076 0.000 0.889 220 L HN 0.275 nan 8.230 nan 0.000 0.432 221 S N -1.203 114.445 115.700 -0.087 0.000 2.383 221 S HA -0.104 4.369 4.470 0.006 0.000 0.229 221 S C 1.216 175.744 174.600 -0.120 0.000 1.030 221 S CA 0.870 59.015 58.200 -0.093 0.000 1.002 221 S CB -1.178 61.987 63.200 -0.057 0.000 0.829 221 S HN 0.163 nan 8.310 nan 0.000 0.467 225 A N 0.725 123.318 122.820 -0.378 0.000 1.902 225 A HA 0.011 4.335 4.320 0.006 0.000 0.217 225 A C 1.816 178.866 177.584 -0.891 0.000 1.181 225 A CA 2.229 53.837 52.037 -0.715 0.000 0.623 225 A CB -0.808 17.613 19.000 -0.964 0.000 0.818 225 A HN 0.550 nan 8.150 nan 0.000 0.443 226 H N -0.919 117.845 119.070 -0.510 0.000 2.387 226 H HA -0.006 4.554 4.556 0.006 0.000 0.299 226 H C 1.825 177.149 175.328 -0.007 0.000 1.090 226 H CA 1.696 57.709 56.048 -0.059 0.000 1.332 226 H CB -0.088 29.793 29.762 0.198 0.000 1.386 226 H HN 0.480 nan 8.280 nan 0.000 0.516 227 I N -0.261 120.326 120.570 0.030 0.000 2.500 227 I HA -0.175 3.998 4.170 0.006 0.000 0.252 227 I C 2.167 178.277 176.117 -0.011 0.000 1.142 227 I CA 0.923 62.232 61.300 0.015 0.000 1.451 227 I CB 0.147 38.119 38.000 -0.046 0.000 1.093 227 I HN 0.373 nan 8.210 nan 0.000 0.430 228 N N -0.093 118.563 118.700 -0.075 0.000 2.441 228 N HA 0.002 4.745 4.740 0.006 0.000 0.257 228 N C 0.937 176.400 175.510 -0.078 0.000 1.058 228 N CA 0.586 53.594 53.050 -0.070 0.000 0.853 228 N CB 0.157 38.593 38.487 -0.085 0.000 1.694 228 N HN 0.157 nan 8.380 nan 0.000 0.542 229 Q N 1.227 120.922 119.800 -0.174 0.000 2.349 229 Q HA 0.515 4.859 4.340 0.006 0.000 0.287 229 Q C 0.321 176.330 176.000 0.015 0.000 1.044 229 Q CA 0.410 56.136 55.803 -0.127 0.000 0.918 229 Q CB -0.604 27.971 28.738 -0.272 0.000 1.242 229 Q HN 0.523 nan 8.270 nan 0.000 0.405 230 A N 2.480 125.326 122.820 0.042 0.000 2.566 230 A HA 0.409 4.732 4.320 0.006 0.000 0.245 230 A C 0.246 177.903 177.584 0.123 0.000 1.056 230 A CA -0.199 51.879 52.037 0.068 0.000 0.757 230 A CB -0.360 18.666 19.000 0.043 0.000 0.979 230 A HN 0.876 nan 8.150 nan 0.000 0.508 231 I N 4.140 124.773 120.570 0.104 0.000 2.826 231 I HA 0.023 4.196 4.170 0.006 0.000 0.295 231 I C -1.587 174.514 176.117 -0.028 0.000 1.213 231 I CA -0.751 60.571 61.300 0.037 0.000 1.436 231 I CB 0.133 38.139 38.000 0.011 0.000 1.348 231 I HN 0.508 nan 8.210 nan 0.000 0.570 232 P HA 0.321 nan 4.420 nan 0.000 0.274 232 P C -0.544 176.773 177.300 0.028 0.000 1.237 232 P CA -0.447 62.602 63.100 -0.084 0.000 0.793 232 P CB 0.542 32.089 31.700 -0.255 0.000 0.977 233 R N 3.010 123.567 120.500 0.096 0.000 2.278 233 R HA 0.320 4.664 4.340 0.006 0.000 0.322 233 R C -1.969 174.417 176.300 0.143 0.000 1.058 233 R CA -1.545 54.624 56.100 0.116 0.000 0.991 233 R CB -0.874 29.469 30.300 0.071 0.000 1.140 233 R HN 0.477 nan 8.270 nan 0.000 0.518 234 P HA -0.300 nan 4.420 nan 0.000 0.217 234 P C 1.268 178.548 177.300 -0.034 0.000 1.151 234 P CA 2.171 65.287 63.100 0.026 0.000 0.849 234 P CB 0.136 31.805 31.700 -0.052 0.000 0.787 235 S N -0.399 115.314 115.700 0.023 0.000 2.442 235 S HA -0.127 4.347 4.470 0.006 0.000 0.236 235 S C 1.822 176.424 174.600 0.004 0.000 1.007 235 S CA 1.784 59.993 58.200 0.014 0.000 0.965 235 S CB -2.066 61.165 63.200 0.052 0.000 0.773 235 S HN 0.383 nan 8.310 nan 0.000 0.504 236 T N -0.953 113.611 114.554 0.018 0.000 3.160 236 T HA 0.232 4.586 4.350 0.006 0.000 0.257 236 T C 1.240 175.940 174.700 -0.000 0.000 1.147 236 T CA 0.470 62.579 62.100 0.014 0.000 1.064 236 T CB -0.381 68.504 68.868 0.029 0.000 0.949 236 T HN 0.309 nan 8.240 nan 0.000 0.526 237 V N -0.451 119.448 119.914 -0.025 0.000 2.868 237 V HA 0.400 4.524 4.120 0.006 0.000 0.227 237 V C 1.234 177.294 176.094 -0.057 0.000 1.136 237 V CA -0.211 62.062 62.300 -0.044 0.000 1.206 237 V CB -0.325 31.453 31.823 -0.075 0.000 0.997 237 V HN 0.265 nan 8.190 nan 0.000 0.505 238 R N 0.955 121.405 120.500 -0.085 0.000 2.457 238 R HA 0.306 4.650 4.340 0.006 0.000 0.284 238 R C -1.781 174.484 176.300 -0.059 0.000 1.024 238 R CA -1.265 54.787 56.100 -0.079 0.000 1.025 238 R CB 1.357 31.590 30.300 -0.111 0.000 1.063 238 R HN 0.121 nan 8.270 nan 0.000 0.493 239 P HA -0.065 nan 4.420 nan 0.000 0.214 239 P C 0.492 177.774 177.300 -0.030 0.000 1.163 239 P CA 1.340 64.421 63.100 -0.031 0.000 0.883 239 P CB 0.107 31.791 31.700 -0.027 0.000 0.788 240 G N -1.012 107.763 108.800 -0.041 0.000 3.327 240 G HA2 0.164 4.128 3.960 0.006 0.000 0.240 240 G HA3 0.164 4.128 3.960 0.006 0.000 0.240 240 G C 0.197 175.075 174.900 -0.037 0.000 1.222 240 G CA -0.170 44.910 45.100 -0.033 0.000 0.871 240 G HN 0.228 nan 8.290 nan 0.000 0.525 241 I N 1.629 122.172 120.570 -0.045 0.000 2.297 241 I HA 0.230 4.404 4.170 0.006 0.000 0.291 241 I C -2.114 174.051 176.117 0.079 0.000 1.033 241 I CA -2.132 59.139 61.300 -0.049 0.000 1.253 241 I CB 1.674 39.596 38.000 -0.130 0.000 1.396 241 I HN -0.118 nan 8.210 nan 0.000 0.476 242 P HA -0.014 nan 4.420 nan 0.000 0.267 242 P C 1.060 178.499 177.300 0.231 0.000 1.201 242 P CA -0.162 63.073 63.100 0.225 0.000 0.775 242 P CB 0.797 32.658 31.700 0.268 0.000 0.854 243 V N 2.436 122.410 119.914 0.101 0.000 2.295 243 V HA -0.290 3.834 4.120 0.006 0.000 0.246 243 V C 2.365 178.494 176.094 0.057 0.000 1.049 243 V CA 2.550 64.893 62.300 0.073 0.000 1.024 243 V CB -1.703 30.138 31.823 0.030 0.000 0.648 243 V HN 0.709 nan 8.190 nan 0.000 0.447 244 A N -0.560 122.238 122.820 -0.036 0.000 2.104 244 A HA -0.269 4.055 4.320 0.006 0.000 0.223 244 A C 2.008 179.507 177.584 -0.142 0.000 1.164 244 A CA 2.079 54.038 52.037 -0.131 0.000 0.659 244 A CB -0.873 17.982 19.000 -0.243 0.000 0.808 244 A HN 0.544 nan 8.150 nan 0.000 0.465 245 F N 0.515 120.469 119.950 0.007 0.000 2.186 245 F HA -0.169 4.361 4.527 0.006 0.000 0.299 245 F C 2.122 177.945 175.800 0.039 0.000 1.090 245 F CA 1.403 59.414 58.000 0.018 0.000 1.307 245 F CB -0.192 38.808 39.000 -0.001 0.000 1.019 245 F HN 0.237 nan 8.300 nan 0.000 0.489 246 D N 0.538 121.060 120.400 0.204 0.000 2.158 246 D HA -0.231 4.412 4.640 0.006 0.000 0.197 246 D C 2.306 178.666 176.300 0.101 0.000 0.995 246 D CA 1.476 55.559 54.000 0.137 0.000 0.846 246 D CB -0.713 40.144 40.800 0.095 0.000 0.941 246 D HN 0.313 nan 8.370 nan 0.000 0.456 247 A N 1.008 123.872 122.820 0.074 0.000 1.858 247 A HA -0.141 4.183 4.320 0.006 0.000 0.216 247 A C 2.639 180.278 177.584 0.092 0.000 1.190 247 A CA 1.438 53.507 52.037 0.052 0.000 0.617 247 A CB -0.916 18.097 19.000 0.021 0.000 0.827 247 A HN 0.138 nan 8.150 nan 0.000 0.443 248 V N -0.034 119.960 119.914 0.134 0.000 2.252 248 V HA -0.325 3.798 4.120 0.006 0.000 0.249 248 V C 2.445 178.690 176.094 0.253 0.000 1.056 248 V CA 2.430 64.877 62.300 0.246 0.000 1.022 248 V CB -0.766 31.172 31.823 0.192 0.000 0.641 248 V HN 0.553 nan 8.190 nan 0.000 0.445 249 I N 0.385 121.069 120.570 0.190 0.000 2.226 249 I HA -0.211 3.963 4.170 0.006 0.000 0.245 249 I C 2.552 178.701 176.117 0.054 0.000 1.100 249 I CA 1.669 63.044 61.300 0.125 0.000 1.374 249 I CB -0.739 37.343 38.000 0.137 0.000 1.057 249 I HN 0.228 nan 8.210 nan 0.000 0.413 250 A N 0.303 123.154 122.820 0.051 0.000 1.883 250 A HA -0.275 4.049 4.320 0.006 0.000 0.217 250 A C 2.473 180.049 177.584 -0.013 0.000 1.186 250 A CA 2.159 54.204 52.037 0.013 0.000 0.624 250 A CB -0.662 18.348 19.000 0.016 0.000 0.822 250 A HN 0.375 nan 8.150 nan 0.000 0.444 251 R N -0.392 120.087 120.500 -0.035 0.000 2.073 251 R HA 0.035 4.378 4.340 0.006 0.000 0.229 251 R C 1.466 177.684 176.300 -0.138 0.000 1.120 251 R CA 0.976 56.962 56.100 -0.188 0.000 0.967 251 R CB -0.607 29.415 30.300 -0.462 0.000 0.862 251 R HN 0.490 nan 8.270 nan 0.000 0.436 255 K N 0.758 121.230 120.400 0.120 0.000 1.991 255 K HA -0.028 4.295 4.320 0.006 0.000 0.207 255 K C 0.766 177.412 176.600 0.078 0.000 1.045 255 K CA 1.018 57.381 56.287 0.126 0.000 0.937 255 K CB -0.315 32.235 32.500 0.084 0.000 0.720 255 K HN 0.685 nan 8.250 nan 0.000 0.438 256 N N 2.324 121.051 118.700 0.044 0.000 2.452 256 N HA -0.008 4.736 4.740 0.006 0.000 0.266 256 N C -2.057 173.471 175.510 0.029 0.000 1.209 256 N CA -1.340 51.723 53.050 0.022 0.000 0.929 256 N CB 1.294 39.788 38.487 0.012 0.000 1.063 256 N HN -0.183 nan 8.380 nan 0.000 0.472 257 P HA -0.158 nan 4.420 nan 0.000 0.217 257 P C 0.300 177.621 177.300 0.035 0.000 1.151 257 P CA 1.528 64.647 63.100 0.032 0.000 0.849 257 P CB 0.252 31.959 31.700 0.011 0.000 0.787 258 E N -1.123 119.090 120.200 0.022 0.000 2.482 258 E HA -0.091 4.263 4.350 0.006 0.000 0.196 258 E C 0.715 177.311 176.600 -0.006 0.000 1.047 258 E CA 0.427 56.836 56.400 0.015 0.000 0.869 258 E CB -0.329 29.380 29.700 0.015 0.000 0.836 258 E HN 0.381 nan 8.360 nan 0.000 0.520 259 D N 0.317 120.710 120.400 -0.012 0.000 2.350 259 D HA 0.039 4.682 4.640 0.006 0.000 0.213 259 D C 0.661 176.902 176.300 -0.099 0.000 1.031 259 D CA 0.315 54.287 54.000 -0.046 0.000 0.861 259 D CB 0.303 41.084 40.800 -0.032 0.000 0.926 259 D HN 0.068 nan 8.370 nan 0.000 0.520 260 R N -0.233 120.229 120.500 -0.063 0.000 2.531 260 R HA 0.340 4.684 4.340 0.006 0.000 0.260 260 R C -0.120 176.102 176.300 -0.130 0.000 1.144 260 R CA -0.686 55.355 56.100 -0.098 0.000 1.171 260 R CB 0.406 30.738 30.300 0.053 0.000 1.199 260 R HN -0.047 nan 8.270 nan 0.000 0.594 261 Y N -0.527 119.785 120.300 0.021 0.000 2.480 261 Y HA -0.073 4.480 4.550 0.006 0.000 0.338 261 Y C 1.545 177.447 175.900 0.003 0.000 1.220 261 Y CA -0.282 57.823 58.100 0.008 0.000 1.430 261 Y CB 0.402 38.864 38.460 0.003 0.000 1.311 261 Y HN 0.239 nan 8.280 nan 0.000 0.575 262 V N 0.500 120.504 119.914 0.149 0.000 2.788 262 V HA -0.073 4.051 4.120 0.006 0.000 0.251 262 V C 0.815 176.926 176.094 0.028 0.000 1.068 262 V CA 1.701 64.040 62.300 0.065 0.000 1.090 262 V CB -0.437 31.414 31.823 0.047 0.000 0.710 262 V HN 0.949 nan 8.190 nan 0.000 0.467 263 T N -5.412 109.172 114.554 0.051 0.000 2.916 263 T HA 0.223 4.577 4.350 0.006 0.000 0.292 263 T C 0.694 175.385 174.700 -0.014 0.000 1.064 263 T CA -0.252 61.846 62.100 -0.004 0.000 1.011 263 T CB 1.433 70.294 68.868 -0.013 0.000 1.152 263 T HN -0.023 nan 8.240 nan 0.000 0.510 264 C N 1.136 120.408 119.300 -0.047 0.000 2.432 264 C HA 0.162 4.626 4.460 0.006 0.000 0.280 264 C C 2.975 177.897 174.990 -0.113 0.000 1.353 264 C CA 1.133 60.104 59.018 -0.078 0.000 1.766 264 C CB -1.656 26.039 27.740 -0.074 0.000 1.924 264 C HN 1.075 nan 8.230 nan 0.000 0.509 265 G N 0.633 109.382 108.800 -0.086 0.000 2.418 265 G HA2 -0.215 3.748 3.960 0.006 0.000 0.217 265 G HA3 -0.215 3.748 3.960 0.006 0.000 0.217 265 G C 1.217 176.049 174.900 -0.113 0.000 1.158 265 G CA 1.198 46.244 45.100 -0.089 0.000 0.771 265 G HN 0.480 nan 8.290 nan 0.000 0.545 266 D N 0.088 120.428 120.400 -0.101 0.000 2.149 266 D HA -0.037 4.607 4.640 0.006 0.000 0.201 266 D C 2.443 178.480 176.300 -0.438 0.000 0.972 266 D CA 0.080 54.008 54.000 -0.119 0.000 0.835 266 D CB -0.262 40.576 40.800 0.063 0.000 0.966 266 D HN 0.249 nan 8.370 nan 0.000 0.476 267 L N 0.773 121.631 121.223 -0.610 0.000 1.956 267 L HA -0.260 4.083 4.340 0.006 0.000 0.216 267 L C 2.324 178.927 176.870 -0.444 0.000 1.073 267 L CA 1.401 55.731 54.840 -0.850 0.000 0.762 267 L CB -0.312 41.500 42.059 -0.412 0.000 0.889 267 L HN -0.031 nan 8.230 nan 0.000 0.433 268 S N -0.330 115.218 115.700 -0.252 0.000 2.368 268 S HA -0.284 4.190 4.470 0.006 0.000 0.226 268 S C 2.001 176.534 174.600 -0.111 0.000 1.044 268 S CA 1.523 59.632 58.200 -0.151 0.000 1.062 268 S CB -0.476 62.639 63.200 -0.142 0.000 0.931 268 S HN 0.671 nan 8.310 nan 0.000 0.440 269 A N 1.381 124.124 122.820 -0.128 0.000 1.883 269 A HA 0.014 4.337 4.320 0.006 0.000 0.217 269 A C 2.382 179.945 177.584 -0.036 0.000 1.186 269 A CA 2.006 54.008 52.037 -0.059 0.000 0.624 269 A CB -1.253 17.714 19.000 -0.054 0.000 0.822 269 A HN 0.567 nan 8.150 nan 0.000 0.444 270 A N -0.243 122.503 122.820 -0.123 0.000 1.902 270 A HA 0.127 4.451 4.320 0.006 0.000 0.217 270 A C 2.532 180.051 177.584 -0.108 0.000 1.181 270 A CA 2.308 54.288 52.037 -0.095 0.000 0.623 270 A CB -1.100 17.840 19.000 -0.101 0.000 0.818 270 A HN 1.118 nan 8.150 nan 0.000 0.443 271 A N -0.837 121.934 122.820 -0.081 0.000 1.865 271 A HA -0.211 4.112 4.320 0.006 0.000 0.217 271 A C 2.040 179.648 177.584 0.040 0.000 1.191 271 A CA 2.256 54.317 52.037 0.040 0.000 0.623 271 A CB -1.019 18.044 19.000 0.106 0.000 0.826 271 A HN 0.764 nan 8.150 nan 0.000 0.444 272 H N 0.134 119.177 119.070 -0.045 0.000 2.289 272 H HA -0.058 4.503 4.556 0.007 0.000 0.296 272 H C 2.095 177.373 175.328 -0.083 0.000 1.091 272 H CA 2.234 58.259 56.048 -0.039 0.000 1.274 272 H CB -0.386 29.346 29.762 -0.050 0.000 1.364 272 H HN 0.386 nan 8.280 nan 0.000 0.490 273 A N 0.250 122.994 122.820 -0.126 0.000 2.125 273 A HA 0.054 4.378 4.320 0.006 0.000 0.219 273 A C 2.232 179.646 177.584 -0.283 0.000 1.156 273 A CA 1.213 53.135 52.037 -0.192 0.000 0.671 273 A CB -0.897 18.050 19.000 -0.087 0.000 0.794 273 A HN 0.597 nan 8.150 nan 0.000 0.459 274 A N -0.799 121.761 122.820 -0.432 0.000 2.302 274 A HA 0.505 4.829 4.320 0.006 0.000 0.219 274 A C 0.467 177.662 177.584 -0.648 0.000 1.243 274 A CA -0.198 51.392 52.037 -0.746 0.000 0.856 274 A CB -0.355 17.782 19.000 -1.439 0.000 0.893 274 A HN 0.387 nan 8.150 nan 0.000 0.491 275 L N 0.822 121.863 121.223 -0.305 0.000 2.264 275 L HA 0.560 4.904 4.340 0.006 0.000 0.289 275 L C 0.718 177.517 176.870 -0.117 0.000 1.044 275 L CA -0.587 54.193 54.840 -0.099 0.000 0.807 275 L CB 1.433 43.458 42.059 -0.056 0.000 1.192 275 L HN 0.277 nan 8.230 nan 0.000 0.425 276 A N 0.000 122.784 122.820 -0.059 0.000 2.254 276 A HA 0.000 4.324 4.320 0.006 0.000 0.244 276 A CA 0.000 52.004 52.037 -0.056 0.000 0.836 276 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 276 A HN 0.000 nan 8.150 nan 0.000 0.486