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 1ra8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.348 176.300 0.079 0.000 1.140 1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 1 M CB 0.000 32.639 32.600 0.066 0.000 1.302 2 I N 2.136 122.774 120.570 0.113 0.000 2.392 2 I HA 0.615 4.785 4.170 0.000 0.000 0.295 2 I C -0.415 175.800 176.117 0.162 0.000 0.985 2 I CA -0.549 60.830 61.300 0.132 0.000 1.221 2 I CB 2.202 40.319 38.000 0.196 0.000 1.366 2 I HN 0.775 nan 8.210 nan 0.000 0.467 3 S N 5.982 121.767 115.700 0.143 0.000 2.568 3 S HA 0.687 5.157 4.470 0.000 0.000 0.293 3 S C -0.886 173.823 174.600 0.182 0.000 1.089 3 S CA -0.623 57.704 58.200 0.212 0.000 0.945 3 S CB 2.218 65.619 63.200 0.334 0.000 1.077 3 S HN 0.217 nan 8.310 nan 0.000 0.485 4 L N 2.057 123.416 121.223 0.226 0.000 2.334 4 L HA 0.648 4.988 4.340 0.000 0.000 0.276 4 L C -0.538 176.457 176.870 0.208 0.000 1.014 4 L CA -0.400 54.579 54.840 0.231 0.000 0.815 4 L CB 1.391 43.597 42.059 0.245 0.000 1.268 4 L HN 0.708 nan 8.230 nan 0.000 0.428 5 I N 2.381 123.077 120.570 0.210 0.000 2.465 5 I HA 0.868 5.038 4.170 0.000 0.000 0.291 5 I C -0.928 175.311 176.117 0.203 0.000 1.014 5 I CA -0.134 61.261 61.300 0.158 0.000 1.093 5 I CB 1.474 39.474 38.000 -0.001 0.000 1.267 5 I HN 0.714 nan 8.210 nan 0.000 0.431 6 A N 5.308 128.159 122.820 0.051 0.000 2.610 6 A HA 0.901 5.221 4.320 0.000 0.000 0.291 6 A C -1.711 175.852 177.584 -0.036 0.000 1.086 6 A CA -0.419 51.635 52.037 0.027 0.000 0.677 6 A CB 1.485 20.268 19.000 -0.362 0.000 1.278 6 A HN 1.002 nan 8.150 nan 0.000 0.414 7 A N 0.827 123.663 122.820 0.026 0.000 2.318 7 A HA 0.781 5.101 4.320 0.000 0.000 0.317 7 A C -0.617 176.947 177.584 -0.034 0.000 1.159 7 A CA -0.421 51.597 52.037 -0.030 0.000 0.799 7 A CB 0.188 19.198 19.000 0.016 0.000 1.194 7 A HN 1.819 nan 8.150 nan 0.000 0.479 8 L N 0.269 121.411 121.223 -0.136 0.000 2.422 8 L HA 0.980 5.321 4.340 0.000 0.000 0.264 8 L C 0.058 176.908 176.870 -0.033 0.000 0.984 8 L CA -0.949 53.864 54.840 -0.045 0.000 0.819 8 L CB 1.691 43.716 42.059 -0.057 0.000 1.330 8 L HN 0.678 nan 8.230 nan 0.000 0.410 9 A N 1.802 124.669 122.820 0.078 0.000 2.717 9 A HA 0.819 5.140 4.320 0.000 0.000 0.262 9 A C 0.327 177.973 177.584 0.103 0.000 1.483 9 A CA -0.094 51.985 52.037 0.071 0.000 0.889 9 A CB 0.624 19.734 19.000 0.183 0.000 1.604 9 A HN 1.064 nan 8.150 nan 0.000 0.523 10 V N -2.270 117.705 119.914 0.101 0.000 2.963 10 V HA 0.336 4.457 4.120 0.000 0.000 0.306 10 V C -0.006 176.166 176.094 0.129 0.000 1.077 10 V CA 0.553 62.916 62.300 0.106 0.000 1.124 10 V CB 0.310 32.184 31.823 0.084 0.000 0.987 10 V HN 0.914 nan 8.190 nan 0.000 0.487 11 D N 1.309 121.788 120.400 0.133 0.000 3.077 11 D HA -0.217 4.423 4.640 0.000 0.000 0.212 11 D C 0.960 177.416 176.300 0.260 0.000 1.125 11 D CA 1.125 55.229 54.000 0.173 0.000 0.970 11 D CB -0.982 39.923 40.800 0.174 0.000 1.110 11 D HN 1.031 nan 8.370 nan 0.000 0.419 12 R N -2.441 118.195 120.500 0.227 0.000 3.989 12 R HA -0.218 4.122 4.340 0.000 0.000 0.377 12 R C 0.063 176.502 176.300 0.231 0.000 1.158 12 R CA 0.955 57.222 56.100 0.278 0.000 1.035 12 R CB -2.176 28.341 30.300 0.361 0.000 1.557 12 R HN 0.226 nan 8.270 nan 0.000 0.551 13 V N 2.739 122.724 119.914 0.117 0.000 2.493 13 V HA -0.044 4.076 4.120 0.000 0.000 0.292 13 V C 1.852 177.979 176.094 0.056 0.000 1.016 13 V CA 1.367 63.621 62.300 -0.078 0.000 1.097 13 V CB 0.473 32.277 31.823 -0.031 0.000 0.947 13 V HN 0.334 nan 8.190 nan 0.000 0.479 14 I N 1.926 122.522 120.570 0.043 0.000 4.288 14 I HA 0.695 4.865 4.170 0.000 0.000 0.331 14 I C 0.763 176.939 176.117 0.099 0.000 1.322 14 I CA 0.199 61.593 61.300 0.156 0.000 1.149 14 I CB 0.679 38.850 38.000 0.285 0.000 1.112 14 I HN 0.616 nan 8.210 nan 0.000 0.403 15 G N 1.786 110.588 108.800 0.003 0.000 2.601 15 G HA2 0.694 4.654 3.960 0.000 0.000 0.291 15 G HA3 0.694 4.654 3.960 0.000 0.000 0.291 15 G C -1.243 173.614 174.900 -0.072 0.000 1.456 15 G CA -0.813 44.267 45.100 -0.033 0.000 0.804 15 G HN 0.185 nan 8.290 nan 0.000 0.499 16 M N -0.899 118.648 119.600 -0.087 0.000 2.924 16 M HA 0.585 5.065 4.480 0.000 0.000 0.271 16 M C 0.810 177.063 176.300 -0.079 0.000 1.280 16 M CA -0.894 54.357 55.300 -0.081 0.000 0.813 16 M CB 2.058 34.599 32.600 -0.098 0.000 1.658 16 M HN 0.575 nan 8.290 nan 0.000 0.467 17 E N 0.978 121.137 120.200 -0.068 0.000 2.058 17 E HA -0.102 4.248 4.350 0.000 0.000 0.194 17 E C -0.142 176.409 176.600 -0.083 0.000 0.997 17 E CA 1.696 58.054 56.400 -0.070 0.000 0.801 17 E CB 0.142 29.809 29.700 -0.055 0.000 0.746 17 E HN 0.697 nan 8.360 nan 0.000 0.450 18 N N -0.545 118.101 118.700 -0.090 0.000 2.478 18 N HA 0.391 5.131 4.740 0.000 0.000 0.275 18 N C -0.828 174.601 175.510 -0.136 0.000 1.221 18 N CA -0.333 52.657 53.050 -0.100 0.000 0.979 18 N CB 0.932 39.366 38.487 -0.089 0.000 1.202 18 N HN 0.172 nan 8.380 nan 0.000 0.564 19 A N 0.743 123.479 122.820 -0.140 0.000 2.520 19 A HA 0.085 4.406 4.320 0.000 0.000 0.235 19 A C 0.178 177.595 177.584 -0.278 0.000 1.065 19 A CA 0.070 51.996 52.037 -0.185 0.000 0.764 19 A CB -0.077 18.833 19.000 -0.149 0.000 1.002 19 A HN 0.479 nan 8.150 nan 0.000 0.502 20 M N 2.801 122.135 119.600 -0.443 0.000 2.243 20 M HA 0.187 4.667 4.480 0.000 0.000 0.341 20 M C -1.793 174.113 176.300 -0.656 0.000 1.130 20 M CA -2.177 52.670 55.300 -0.755 0.000 1.162 20 M CB -0.063 31.709 32.600 -1.380 0.000 1.497 20 M HN 0.428 nan 8.290 nan 0.000 0.456 21 P HA 0.189 nan 4.420 nan 0.000 0.218 21 P C -1.490 175.839 177.300 0.048 0.000 1.793 21 P CA 0.079 63.073 63.100 -0.177 0.000 0.941 21 P CB -0.746 30.918 31.700 -0.059 0.000 1.919 22 W N -0.560 120.772 121.300 0.054 0.000 3.066 22 W HA 0.543 5.203 4.660 -0.001 0.000 0.330 22 W C -2.214 174.335 176.519 0.049 0.000 1.253 22 W CA -1.459 55.952 57.345 0.110 0.000 1.187 22 W CB 0.116 29.577 29.460 0.002 0.000 1.434 22 W HN -0.117 nan 8.180 nan 0.000 0.572 23 N N 1.340 120.315 118.700 0.458 0.000 2.549 23 N HA 0.567 5.307 4.740 0.000 0.000 0.281 23 N C -1.645 173.954 175.510 0.148 0.000 1.084 23 N CA -0.498 52.704 53.050 0.253 0.000 0.862 23 N CB 1.095 39.668 38.487 0.143 0.000 1.333 23 N HN 0.532 nan 8.380 nan 0.000 0.523 24 L N 4.799 126.068 121.223 0.076 0.000 2.529 24 L HA 0.420 4.760 4.340 0.000 0.000 0.246 24 L C -1.707 175.098 176.870 -0.108 0.000 1.394 24 L CA -1.426 53.336 54.840 -0.130 0.000 0.906 24 L CB 1.245 43.082 42.059 -0.370 0.000 1.170 24 L HN 0.385 nan 8.230 nan 0.000 0.501 25 P HA -0.217 nan 4.420 nan 0.000 0.217 25 P C 1.553 178.839 177.300 -0.024 0.000 1.148 25 P CA 1.392 64.481 63.100 -0.019 0.000 0.828 25 P CB 0.414 32.114 31.700 -0.001 0.000 0.783 26 A N 0.095 122.865 122.820 -0.084 0.000 1.933 26 A HA -0.229 4.091 4.320 0.000 0.000 0.218 26 A C 2.208 179.823 177.584 0.052 0.000 1.175 26 A CA 2.167 54.185 52.037 -0.032 0.000 0.628 26 A CB -1.589 17.336 19.000 -0.125 0.000 0.814 26 A HN 0.204 nan 8.150 nan 0.000 0.444 27 D N -0.243 120.094 120.400 -0.105 0.000 2.117 27 D HA -0.106 4.534 4.640 0.000 0.000 0.198 27 D C 1.783 178.206 176.300 0.206 0.000 0.982 27 D CA 1.072 55.127 54.000 0.093 0.000 0.828 27 D CB -0.206 40.520 40.800 -0.124 0.000 0.967 27 D HN 0.391 nan 8.370 nan 0.000 0.464 28 L N -0.033 121.247 121.223 0.095 0.000 2.201 28 L HA -0.051 4.289 4.340 0.000 0.000 0.212 28 L C 2.499 179.469 176.870 0.166 0.000 1.105 28 L CA 0.924 55.837 54.840 0.121 0.000 0.775 28 L CB -0.475 41.607 42.059 0.039 0.000 0.913 28 L HN 0.129 nan 8.230 nan 0.000 0.440 29 A N -0.305 122.595 122.820 0.133 0.000 1.930 29 A HA -0.256 4.064 4.320 0.000 0.000 0.217 29 A C 2.154 179.809 177.584 0.119 0.000 1.175 29 A CA 1.165 53.267 52.037 0.108 0.000 0.627 29 A CB -0.845 18.208 19.000 0.088 0.000 0.815 29 A HN 0.696 nan 8.150 nan 0.000 0.443 30 W N -0.206 121.039 121.300 -0.092 0.000 2.355 30 W HA -0.241 4.421 4.660 0.003 0.000 0.309 30 W C 1.865 178.278 176.519 -0.178 0.000 1.206 30 W CA 1.727 58.918 57.345 -0.256 0.000 1.284 30 W CB -0.560 28.580 29.460 -0.534 0.000 1.145 30 W HN 0.403 nan 8.180 nan 0.000 0.502 31 F N 2.294 122.190 119.950 -0.090 0.000 2.095 31 F HA -0.256 4.271 4.527 0.001 0.000 0.298 31 F C 2.642 178.282 175.800 -0.266 0.000 1.104 31 F CA 3.106 60.977 58.000 -0.216 0.000 1.232 31 F CB -0.751 38.230 39.000 -0.032 0.000 0.987 31 F HN -0.183 nan 8.300 nan 0.000 0.475 32 K N 0.176 120.558 120.400 -0.030 0.000 2.057 32 K HA -0.222 4.099 4.320 0.000 0.000 0.206 32 K C 2.446 178.878 176.600 -0.280 0.000 1.050 32 K CA 1.441 57.644 56.287 -0.139 0.000 0.935 32 K CB -0.294 32.229 32.500 0.038 0.000 0.715 32 K HN 0.236 nan 8.250 nan 0.000 0.439 33 R N 0.618 120.963 120.500 -0.259 0.000 2.083 33 R HA -0.096 4.244 4.340 0.000 0.000 0.237 33 R C 1.766 177.805 176.300 -0.435 0.000 1.137 33 R CA 2.007 57.934 56.100 -0.287 0.000 0.951 33 R CB -0.158 29.988 30.300 -0.257 0.000 0.851 33 R HN 0.288 nan 8.270 nan 0.000 0.434 34 N N -0.706 117.584 118.700 -0.683 0.000 2.459 34 N HA -0.089 4.651 4.740 0.000 0.000 0.181 34 N C 1.153 176.214 175.510 -0.748 0.000 1.046 34 N CA 1.661 54.214 53.050 -0.828 0.000 0.904 34 N CB 0.300 38.023 38.487 -1.273 0.000 0.964 34 N HN 0.497 nan 8.380 nan 0.000 0.444 35 T N -2.655 111.475 114.554 -0.706 0.000 3.001 35 T HA 0.172 4.522 4.350 0.000 0.000 0.251 35 T C 0.716 175.181 174.700 -0.391 0.000 1.040 35 T CA -0.417 61.316 62.100 -0.611 0.000 0.985 35 T CB 0.083 68.428 68.868 -0.871 0.000 1.011 35 T HN -0.158 nan 8.240 nan 0.000 0.509 36 L N 3.338 124.365 121.223 -0.328 0.000 2.514 36 L HA 0.176 4.516 4.340 0.000 0.000 0.280 36 L C 0.272 177.035 176.870 -0.179 0.000 1.223 36 L CA 0.958 55.670 54.840 -0.213 0.000 0.864 36 L CB -0.567 41.386 42.059 -0.177 0.000 1.118 36 L HN 0.366 nan 8.230 nan 0.000 0.494 37 D N 1.791 122.110 120.400 -0.134 0.000 2.945 37 D HA -0.218 4.422 4.640 0.000 0.000 0.225 37 D C -0.107 176.126 176.300 -0.113 0.000 1.158 37 D CA 0.942 54.879 54.000 -0.105 0.000 0.805 37 D CB -0.656 40.091 40.800 -0.089 0.000 1.098 37 D HN 0.590 nan 8.370 nan 0.000 0.426 38 K N -0.056 120.260 120.400 -0.140 0.000 2.400 38 K HA 0.563 4.883 4.320 0.000 0.000 0.246 38 K C -2.634 173.889 176.600 -0.130 0.000 0.995 38 K CA -1.601 54.603 56.287 -0.137 0.000 0.840 38 K CB 2.596 34.989 32.500 -0.179 0.000 1.293 38 K HN -0.195 nan 8.250 nan 0.000 0.445 39 P HA 0.146 nan 4.420 nan 0.000 0.286 39 P C -1.038 176.183 177.300 -0.131 0.000 1.261 39 P CA -0.626 62.409 63.100 -0.108 0.000 0.821 39 P CB 1.152 32.799 31.700 -0.089 0.000 1.013 40 V N 0.898 120.735 119.914 -0.129 0.000 2.540 40 V HA 0.617 4.737 4.120 0.000 0.000 0.302 40 V C -0.443 175.565 176.094 -0.144 0.000 1.035 40 V CA -0.912 61.308 62.300 -0.133 0.000 0.873 40 V CB 1.518 33.285 31.823 -0.092 0.000 0.992 40 V HN 0.288 nan 8.190 nan 0.000 0.428 41 I N 6.727 127.186 120.570 -0.186 0.000 2.354 41 I HA 0.696 4.866 4.170 0.000 0.000 0.292 41 I C 0.099 176.086 176.117 -0.216 0.000 0.989 41 I CA -0.425 60.735 61.300 -0.234 0.000 1.188 41 I CB 1.659 39.443 38.000 -0.360 0.000 1.342 41 I HN 0.907 nan 8.210 nan 0.000 0.457 42 M N 4.103 123.600 119.600 -0.172 0.000 2.622 42 M HA 0.748 5.228 4.480 0.000 0.000 0.276 42 M C -0.527 175.709 176.300 -0.107 0.000 1.265 42 M CA -0.730 54.492 55.300 -0.131 0.000 0.850 42 M CB 1.920 34.489 32.600 -0.051 0.000 1.720 42 M HN 0.472 nan 8.290 nan 0.000 0.465 43 G N 0.744 109.496 108.800 -0.080 0.000 2.539 43 G HA2 0.274 4.234 3.960 0.000 0.000 0.258 43 G HA3 0.274 4.234 3.960 0.000 0.000 0.258 43 G C 0.298 175.199 174.900 0.002 0.000 1.202 43 G CA -0.574 44.490 45.100 -0.060 0.000 0.851 43 G HN 0.928 nan 8.290 nan 0.000 0.556 44 R N -0.512 119.987 120.500 -0.001 0.000 2.105 44 R HA -0.141 4.199 4.340 0.000 0.000 0.239 44 R C 2.090 178.558 176.300 0.280 0.000 1.135 44 R CA 1.506 57.703 56.100 0.162 0.000 0.967 44 R CB -0.367 30.036 30.300 0.171 0.000 0.861 44 R HN 0.729 nan 8.270 nan 0.000 0.442 45 H N -0.527 118.619 119.070 0.128 0.000 2.353 45 H HA -0.056 4.501 4.556 0.002 0.000 0.300 45 H C 2.042 177.410 175.328 0.067 0.000 1.090 45 H CA 1.894 57.995 56.048 0.089 0.000 1.327 45 H CB -0.718 29.073 29.762 0.049 0.000 1.383 45 H HN 0.159 nan 8.280 nan 0.000 0.508 46 T N 1.419 116.079 114.554 0.177 0.000 2.788 46 T HA -0.161 4.189 4.350 0.000 0.000 0.268 46 T C 1.850 176.617 174.700 0.110 0.000 1.044 46 T CA 1.066 63.222 62.100 0.093 0.000 1.139 46 T CB -0.287 68.600 68.868 0.032 0.000 0.867 46 T HN 0.584 nan 8.240 nan 0.000 0.454 47 W N 2.099 123.387 121.300 -0.020 0.000 2.358 47 W HA -0.132 4.532 4.660 0.007 0.000 0.303 47 W C 1.655 178.182 176.519 0.012 0.000 1.208 47 W CA 1.194 58.519 57.345 -0.033 0.000 1.274 47 W CB -0.198 29.216 29.460 -0.077 0.000 1.138 47 W HN 0.386 nan 8.180 nan 0.000 0.515 48 E N 0.407 120.566 120.200 -0.069 0.000 2.106 48 E HA -0.214 4.136 4.350 0.000 0.000 0.192 48 E C 2.427 178.895 176.600 -0.221 0.000 0.984 48 E CA 2.023 58.293 56.400 -0.217 0.000 0.806 48 E CB -0.348 29.366 29.700 0.024 0.000 0.750 48 E HN 0.235 nan 8.360 nan 0.000 0.458 49 S N 0.521 116.150 115.700 -0.118 0.000 2.447 49 S HA -0.086 4.384 4.470 0.000 0.000 0.233 49 S C 1.955 176.450 174.600 -0.176 0.000 1.006 49 S CA 0.544 58.669 58.200 -0.126 0.000 0.957 49 S CB -0.319 62.833 63.200 -0.080 0.000 0.773 49 S HN 0.178 nan 8.310 nan 0.000 0.507 50 I N 1.096 121.531 120.570 -0.225 0.000 2.277 50 I HA 0.152 4.322 4.170 0.000 0.000 0.243 50 I C 2.535 178.461 176.117 -0.318 0.000 1.094 50 I CA 0.981 62.142 61.300 -0.232 0.000 1.393 50 I CB -0.827 37.068 38.000 -0.174 0.000 1.078 50 I HN 0.584 nan 8.210 nan 0.000 0.417 51 G N 1.308 109.782 108.800 -0.543 0.000 2.317 51 G HA2 -0.252 3.709 3.960 0.000 0.000 0.227 51 G HA3 -0.252 3.709 3.960 0.000 0.000 0.227 51 G C 0.476 175.052 174.900 -0.541 0.000 1.042 51 G CA 0.244 45.039 45.100 -0.508 0.000 0.623 51 G HN 0.501 nan 8.290 nan 0.000 0.509 52 R N -0.362 119.860 120.500 -0.464 0.000 2.781 52 R HA 0.673 5.013 4.340 0.000 0.000 0.269 52 R C -3.379 172.883 176.300 -0.064 0.000 1.025 52 R CA -1.977 53.986 56.100 -0.229 0.000 0.914 52 R CB 0.709 30.958 30.300 -0.084 0.000 1.236 52 R HN 0.099 nan 8.270 nan 0.000 0.465 53 P HA 0.133 nan 4.420 nan 0.000 0.276 53 P C -0.540 176.845 177.300 0.142 0.000 1.230 53 P CA -0.278 63.005 63.100 0.305 0.000 0.776 53 P CB 0.493 32.334 31.700 0.235 0.000 0.888 54 L N 5.453 126.758 121.223 0.136 0.000 2.410 54 L HA 0.205 4.545 4.340 0.000 0.000 0.273 54 L C -1.736 175.166 176.870 0.052 0.000 1.152 54 L CA -1.715 53.178 54.840 0.087 0.000 0.855 54 L CB -0.078 42.045 42.059 0.108 0.000 1.129 54 L HN 0.228 nan 8.230 nan 0.000 0.463 55 P HA 0.091 nan 4.420 nan 0.000 0.275 55 P C 0.659 177.955 177.300 -0.006 0.000 1.228 55 P CA 0.100 63.209 63.100 0.015 0.000 0.786 55 P CB 0.988 32.695 31.700 0.012 0.000 0.927 56 G N 1.425 110.215 108.800 -0.016 0.000 2.179 56 G HA2 -0.272 3.688 3.960 0.000 0.000 0.257 56 G HA3 -0.272 3.688 3.960 0.000 0.000 0.257 56 G C 0.053 174.922 174.900 -0.052 0.000 1.010 56 G CA 0.085 45.165 45.100 -0.034 0.000 0.736 56 G HN 0.663 nan 8.290 nan 0.000 0.513 57 R N -1.039 119.434 120.500 -0.045 0.000 2.740 57 R HA 0.555 4.895 4.340 0.000 0.000 0.273 57 R C -0.302 175.966 176.300 -0.055 0.000 0.998 57 R CA -0.983 55.079 56.100 -0.064 0.000 0.900 57 R CB 1.489 31.744 30.300 -0.074 0.000 1.223 57 R HN 0.105 nan 8.270 nan 0.000 0.466 58 K N 2.000 122.358 120.400 -0.070 0.000 2.284 58 K HA 0.190 4.510 4.320 0.000 0.000 0.287 58 K C -0.796 175.748 176.600 -0.094 0.000 1.081 58 K CA -0.157 56.085 56.287 -0.074 0.000 0.910 58 K CB 0.429 32.886 32.500 -0.072 0.000 1.088 58 K HN 0.506 nan 8.250 nan 0.000 0.478 59 N N 5.355 123.990 118.700 -0.108 0.000 2.419 59 N HA 0.224 4.964 4.740 0.000 0.000 0.264 59 N C -0.764 174.589 175.510 -0.262 0.000 1.031 59 N CA -0.208 52.749 53.050 -0.155 0.000 0.951 59 N CB 1.104 39.520 38.487 -0.119 0.000 1.101 59 N HN 0.379 nan 8.380 nan 0.000 0.488 60 I N 3.387 123.796 120.570 -0.268 0.000 2.418 60 I HA 0.329 4.499 4.170 0.000 0.000 0.287 60 I C -0.799 175.092 176.117 -0.376 0.000 1.008 60 I CA -0.683 60.433 61.300 -0.307 0.000 1.104 60 I CB 1.428 39.315 38.000 -0.188 0.000 1.264 60 I HN 0.271 nan 8.210 nan 0.000 0.438 61 I N 6.977 127.190 120.570 -0.595 0.000 2.377 61 I HA 0.367 4.537 4.170 0.000 0.000 0.293 61 I C -0.241 175.682 176.117 -0.324 0.000 0.987 61 I CA -0.493 60.433 61.300 -0.623 0.000 1.185 61 I CB 1.412 38.587 38.000 -1.376 0.000 1.341 61 I HN 0.358 nan 8.210 nan 0.000 0.455 62 L N 4.939 126.072 121.223 -0.150 0.000 2.276 62 L HA 0.608 4.948 4.340 0.000 0.000 0.286 62 L C 0.133 177.033 176.870 0.049 0.000 1.061 62 L CA 0.060 54.891 54.840 -0.017 0.000 0.807 62 L CB 1.118 43.186 42.059 0.015 0.000 1.177 62 L HN 0.701 nan 8.230 nan 0.000 0.429 63 S N 0.142 115.914 115.700 0.119 0.000 2.535 63 S HA 0.209 4.679 4.470 0.000 0.000 0.272 63 S C 0.494 175.149 174.600 0.092 0.000 1.149 63 S CA -0.203 58.081 58.200 0.141 0.000 0.888 63 S CB 1.701 65.064 63.200 0.271 0.000 1.110 63 S HN 0.664 nan 8.310 nan 0.000 0.463 64 S N 2.629 118.361 115.700 0.054 0.000 2.489 64 S HA 0.141 4.611 4.470 0.000 0.000 0.228 64 S C 0.553 175.165 174.600 0.020 0.000 0.995 64 S CA 0.167 58.387 58.200 0.032 0.000 0.934 64 S CB -0.141 63.072 63.200 0.021 0.000 0.771 64 S HN 0.643 nan 8.310 nan 0.000 0.522 65 Q N 1.425 121.236 119.800 0.019 0.000 2.194 65 Q HA 0.562 4.902 4.340 0.000 0.000 0.245 65 Q C -2.863 173.083 176.000 -0.089 0.000 0.993 65 Q CA -2.530 53.255 55.803 -0.029 0.000 0.930 65 Q CB -0.245 28.472 28.738 -0.036 0.000 1.238 65 Q HN 0.118 nan 8.270 nan 0.000 0.486 66 P HA 0.057 nan 4.420 nan 0.000 0.268 66 P C -0.174 176.802 177.300 -0.541 0.000 1.205 66 P CA 0.110 63.060 63.100 -0.251 0.000 0.771 66 P CB 0.263 31.844 31.700 -0.198 0.000 0.858 67 G N 1.045 109.320 108.800 -0.876 0.000 2.441 67 G HA2 0.315 4.275 3.960 0.000 0.000 0.243 67 G HA3 0.315 4.275 3.960 0.000 0.000 0.243 67 G C 0.590 174.775 174.900 -1.192 0.000 1.281 67 G CA -0.243 43.608 45.100 -2.082 0.000 0.854 67 G HN 0.537 nan 8.290 nan 0.000 0.560 68 T N -1.449 112.471 114.554 -1.057 0.000 3.215 68 T HA 0.290 4.640 4.350 0.000 0.000 0.271 68 T C -0.140 174.545 174.700 -0.026 0.000 1.012 68 T CA -0.405 61.490 62.100 -0.341 0.000 0.899 68 T CB 0.382 69.160 68.868 -0.151 0.000 1.089 68 T HN 0.400 nan 8.240 nan 0.000 0.552 69 D N 0.496 120.948 120.400 0.087 0.000 2.452 69 D HA 0.199 4.839 4.640 0.000 0.000 0.226 69 D C -0.527 175.989 176.300 0.360 0.000 1.366 69 D CA -0.306 53.892 54.000 0.330 0.000 0.986 69 D CB 1.638 42.765 40.800 0.546 0.000 1.420 69 D HN -0.133 nan 8.370 nan 0.000 0.583 70 D N 1.801 122.310 120.400 0.183 0.000 2.371 70 D HA -0.002 4.638 4.640 0.000 0.000 0.221 70 D C 1.673 178.046 176.300 0.122 0.000 0.986 70 D CA 0.392 54.478 54.000 0.142 0.000 0.899 70 D CB 0.330 41.174 40.800 0.073 0.000 0.902 70 D HN 0.391 nan 8.370 nan 0.000 0.530 71 R N 0.088 120.665 120.500 0.129 0.000 2.235 71 R HA 0.027 4.367 4.340 0.000 0.000 0.213 71 R C 0.968 177.276 176.300 0.013 0.000 1.059 71 R CA 0.312 56.462 56.100 0.083 0.000 0.997 71 R CB 0.324 30.698 30.300 0.124 0.000 0.884 71 R HN 0.146 nan 8.270 nan 0.000 0.462 72 V N -3.287 116.589 119.914 -0.063 0.000 3.158 72 V HA 0.505 4.625 4.120 0.000 0.000 0.315 72 V C -0.217 175.710 176.094 -0.279 0.000 1.148 72 V CA -0.925 61.210 62.300 -0.275 0.000 1.042 72 V CB 2.129 33.558 31.823 -0.658 0.000 1.101 72 V HN -0.201 nan 8.190 nan 0.000 0.448 73 T N 1.873 116.202 114.554 -0.376 0.000 2.795 73 T HA 0.530 4.880 4.350 0.000 0.000 0.282 73 T C -1.129 173.302 174.700 -0.448 0.000 0.980 73 T CA 0.275 62.229 62.100 -0.244 0.000 1.012 73 T CB 0.636 69.413 68.868 -0.153 0.000 0.936 73 T HN 0.695 nan 8.240 nan 0.000 0.457 74 W N 3.075 124.286 121.300 -0.147 0.000 2.520 74 W HA 0.615 5.272 4.660 -0.004 0.000 0.323 74 W C -0.171 176.295 176.519 -0.088 0.000 1.062 74 W CA -0.732 56.528 57.345 -0.142 0.000 1.215 74 W CB 1.050 30.427 29.460 -0.138 0.000 1.340 74 W HN 0.548 nan 8.180 nan 0.000 0.516 75 V N -0.098 119.883 119.914 0.110 0.000 3.102 75 V HA 0.576 4.696 4.120 0.000 0.000 0.312 75 V C -0.066 176.076 176.094 0.081 0.000 1.135 75 V CA -1.588 60.757 62.300 0.076 0.000 1.022 75 V CB 2.414 34.256 31.823 0.031 0.000 1.056 75 V HN 0.631 nan 8.190 nan 0.000 0.436 76 K N 1.116 121.551 120.400 0.059 0.000 2.358 76 K HA 0.443 4.763 4.320 0.000 0.000 0.200 76 K C 0.204 176.825 176.600 0.035 0.000 1.030 76 K CA 0.619 56.935 56.287 0.048 0.000 1.097 76 K CB 0.614 33.136 32.500 0.036 0.000 0.862 76 K HN 0.996 nan 8.250 nan 0.000 0.534 77 S N -2.269 113.452 115.700 0.035 0.000 2.611 77 S HA 0.193 4.663 4.470 0.000 0.000 0.268 77 S C 0.799 175.420 174.600 0.035 0.000 1.156 77 S CA -0.978 57.235 58.200 0.022 0.000 0.817 77 S CB 1.193 64.396 63.200 0.005 0.000 1.122 77 S HN -0.217 nan 8.310 nan 0.000 0.466 78 V N 1.471 121.383 119.914 -0.004 0.000 2.255 78 V HA -0.193 3.927 4.120 0.000 0.000 0.247 78 V C 2.103 178.203 176.094 0.009 0.000 1.051 78 V CA 2.488 64.767 62.300 -0.035 0.000 1.018 78 V CB -0.920 30.746 31.823 -0.261 0.000 0.641 78 V HN 0.923 nan 8.190 nan 0.000 0.445 79 D N -0.324 120.065 120.400 -0.017 0.000 2.149 79 D HA -0.206 4.434 4.640 0.000 0.000 0.198 79 D C 2.130 178.448 176.300 0.030 0.000 0.990 79 D CA 1.409 55.413 54.000 0.005 0.000 0.839 79 D CB -0.178 40.618 40.800 -0.007 0.000 0.948 79 D HN 0.561 nan 8.370 nan 0.000 0.460 80 E N 0.454 120.672 120.200 0.031 0.000 2.150 80 E HA -0.073 4.277 4.350 0.000 0.000 0.193 80 E C 2.104 178.731 176.600 0.045 0.000 0.985 80 E CA 0.698 57.118 56.400 0.033 0.000 0.814 80 E CB 0.046 29.765 29.700 0.030 0.000 0.752 80 E HN 0.198 nan 8.360 nan 0.000 0.466 81 A N 0.900 123.764 122.820 0.075 0.000 1.877 81 A HA -0.187 4.133 4.320 0.000 0.000 0.216 81 A C 2.116 179.749 177.584 0.082 0.000 1.186 81 A CA 1.108 53.196 52.037 0.084 0.000 0.620 81 A CB -0.544 18.558 19.000 0.170 0.000 0.822 81 A HN 0.162 nan 8.150 nan 0.000 0.443 82 I N -0.119 120.528 120.570 0.128 0.000 2.163 82 I HA -0.302 3.868 4.170 0.000 0.000 0.243 82 I C 2.899 179.049 176.117 0.055 0.000 1.085 82 I CA 1.257 62.624 61.300 0.113 0.000 1.347 82 I CB -0.238 37.841 38.000 0.131 0.000 1.044 82 I HN 0.345 nan 8.210 nan 0.000 0.408 83 A N 0.370 123.215 122.820 0.042 0.000 2.015 83 A HA -0.040 4.280 4.320 0.000 0.000 0.219 83 A C 2.427 180.019 177.584 0.012 0.000 1.163 83 A CA 1.452 53.503 52.037 0.023 0.000 0.646 83 A CB -0.688 18.323 19.000 0.019 0.000 0.806 83 A HN 0.432 nan 8.150 nan 0.000 0.448 84 A N -1.407 121.418 122.820 0.010 0.000 2.121 84 A HA -0.061 4.259 4.320 0.000 0.000 0.218 84 A C 1.986 179.559 177.584 -0.018 0.000 1.154 84 A CA 1.342 53.374 52.037 -0.007 0.000 0.679 84 A CB -0.989 18.001 19.000 -0.017 0.000 0.795 84 A HN 0.577 nan 8.150 nan 0.000 0.458 85 C N -1.483 117.810 119.300 -0.012 0.000 2.481 85 C HA 0.415 4.875 4.460 0.000 0.000 0.275 85 C C 1.827 176.807 174.990 -0.016 0.000 1.419 85 C CA 0.195 59.200 59.018 -0.021 0.000 1.773 85 C CB -1.665 26.066 27.740 -0.015 0.000 1.862 85 C HN 1.031 nan 8.230 nan 0.000 0.530 86 G N 0.729 109.525 108.800 -0.007 0.000 2.697 86 G HA2 -0.221 3.739 3.960 0.000 0.000 0.240 86 G HA3 -0.221 3.739 3.960 0.000 0.000 0.240 86 G C -0.703 174.195 174.900 -0.004 0.000 1.346 86 G CA 0.017 45.114 45.100 -0.006 0.000 0.887 86 G HN 0.334 nan 8.290 nan 0.000 0.569 87 D N 0.836 121.233 120.400 -0.005 0.000 2.470 87 D HA 0.439 5.079 4.640 0.000 0.000 0.226 87 D C 0.739 177.034 176.300 -0.009 0.000 1.196 87 D CA 0.711 54.708 54.000 -0.004 0.000 0.979 87 D CB 0.148 40.946 40.800 -0.004 0.000 1.059 87 D HN 1.099 nan 8.370 nan 0.000 0.515 88 V N 1.603 121.511 119.914 -0.010 0.000 2.864 88 V HA 0.614 4.734 4.120 0.000 0.000 0.314 88 V C -1.685 174.402 176.094 -0.012 0.000 1.073 88 V CA -1.449 60.841 62.300 -0.017 0.000 0.956 88 V CB 1.603 33.409 31.823 -0.028 0.000 1.023 88 V HN 0.048 nan 8.190 nan 0.000 0.435 89 P HA 0.113 nan 4.420 nan 0.000 0.219 89 P C 0.102 177.399 177.300 -0.004 0.000 1.150 89 P CA 1.020 64.115 63.100 -0.009 0.000 0.814 89 P CB 0.354 32.045 31.700 -0.015 0.000 0.787 90 E N -0.714 119.475 120.200 -0.018 0.000 2.304 90 E HA 0.441 4.792 4.350 0.000 0.000 0.277 90 E C -1.380 175.196 176.600 -0.041 0.000 0.898 90 E CA -0.621 55.772 56.400 -0.012 0.000 0.764 90 E CB 1.471 31.162 29.700 -0.015 0.000 1.216 90 E HN -0.148 nan 8.360 nan 0.000 0.419 91 I N 4.258 124.812 120.570 -0.027 0.000 2.354 91 I HA 0.325 4.496 4.170 0.000 0.000 0.292 91 I C -0.325 175.744 176.117 -0.079 0.000 0.989 91 I CA -0.695 60.571 61.300 -0.057 0.000 1.188 91 I CB 1.276 39.259 38.000 -0.027 0.000 1.342 91 I HN 0.395 nan 8.210 nan 0.000 0.457 92 M N 6.549 126.067 119.600 -0.136 0.000 2.205 92 M HA 0.402 4.882 4.480 0.000 0.000 0.344 92 M C -0.685 175.522 176.300 -0.155 0.000 1.085 92 M CA -0.784 54.421 55.300 -0.158 0.000 1.001 92 M CB 1.596 34.038 32.600 -0.263 0.000 1.626 92 M HN 0.134 nan 8.290 nan 0.000 0.442 93 V N 5.625 125.473 119.914 -0.111 0.000 2.350 93 V HA 0.324 4.444 4.120 0.000 0.000 0.276 93 V C 1.044 177.193 176.094 0.092 0.000 1.028 93 V CA -0.367 61.850 62.300 -0.139 0.000 0.860 93 V CB 0.951 32.631 31.823 -0.239 0.000 0.990 93 V HN 0.878 nan 8.190 nan 0.000 0.453 94 I N 1.998 122.581 120.570 0.023 0.000 3.904 94 I HA 0.753 4.924 4.170 0.000 0.000 0.333 94 I C 0.710 176.778 176.117 -0.082 0.000 1.361 94 I CA 0.169 61.559 61.300 0.150 0.000 1.116 94 I CB 0.003 38.154 38.000 0.252 0.000 1.028 94 I HN 0.740 nan 8.210 nan 0.000 0.398 95 G N 0.302 108.772 108.800 -0.551 0.000 2.462 95 G HA2 0.172 4.132 3.960 0.000 0.000 0.685 95 G HA3 0.172 4.132 3.960 0.000 0.000 0.685 95 G C -0.256 174.371 174.900 -0.454 0.000 1.295 95 G CA -0.600 43.901 45.100 -0.999 0.000 0.941 95 G HN 0.561 nan 8.290 nan 0.000 0.554 96 G N -1.037 107.573 108.800 -0.316 0.000 2.574 96 G HA2 0.634 4.594 3.960 0.000 0.000 0.248 96 G HA3 0.634 4.594 3.960 0.000 0.000 0.248 96 G C 1.612 176.374 174.900 -0.230 0.000 1.422 96 G CA 0.848 45.792 45.100 -0.260 0.000 1.051 96 G HN 1.920 nan 8.290 nan 0.000 0.560 97 G N -0.493 108.338 108.800 0.051 0.000 2.529 97 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 97 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 97 G C 1.828 176.799 174.900 0.117 0.000 1.177 97 G CA 1.091 46.297 45.100 0.177 0.000 0.773 97 G HN 0.488 nan 8.290 nan 0.000 0.573 98 R N -0.469 120.072 120.500 0.069 0.000 2.091 98 R HA -0.053 4.287 4.340 0.000 0.000 0.238 98 R C 2.761 179.101 176.300 0.066 0.000 1.136 98 R CA 1.388 57.522 56.100 0.058 0.000 0.959 98 R CB -0.471 29.844 30.300 0.025 0.000 0.856 98 R HN 0.360 nan 8.270 nan 0.000 0.437 99 V N -0.178 119.755 119.914 0.032 0.000 2.307 99 V HA -0.237 3.883 4.120 0.000 0.000 0.245 99 V C 1.896 178.126 176.094 0.225 0.000 1.045 99 V CA 1.539 63.901 62.300 0.103 0.000 1.024 99 V CB -0.612 31.189 31.823 -0.036 0.000 0.651 99 V HN 0.238 nan 8.190 nan 0.000 0.449 100 Y N 0.793 121.165 120.300 0.121 0.000 2.207 100 Y HA -0.222 4.327 4.550 -0.000 0.000 0.287 100 Y C 2.617 178.525 175.900 0.013 0.000 1.156 100 Y CA 1.498 59.631 58.100 0.055 0.000 1.182 100 Y CB -0.655 37.745 38.460 -0.101 0.000 0.979 100 Y HN 0.380 nan 8.280 nan 0.000 0.521 101 E N 0.052 120.351 120.200 0.165 0.000 2.085 101 E HA -0.265 4.085 4.350 0.000 0.000 0.194 101 E C 1.884 178.531 176.600 0.079 0.000 0.994 101 E CA 1.616 58.062 56.400 0.076 0.000 0.801 101 E CB -0.027 29.713 29.700 0.066 0.000 0.743 101 E HN 0.588 nan 8.360 nan 0.000 0.453 102 Q N -1.044 118.813 119.800 0.094 0.000 2.172 102 Q HA -0.085 4.256 4.340 0.000 0.000 0.200 102 Q C 1.682 177.611 176.000 -0.119 0.000 0.964 102 Q CA 1.073 56.855 55.803 -0.035 0.000 0.855 102 Q CB 0.054 28.722 28.738 -0.116 0.000 0.918 102 Q HN 0.315 nan 8.270 nan 0.000 0.444 103 F N -0.300 119.694 119.950 0.073 0.000 2.473 103 F HA -0.018 4.505 4.527 -0.006 0.000 0.294 103 F C 1.799 177.670 175.800 0.118 0.000 1.103 103 F CA -0.044 58.012 58.000 0.094 0.000 1.442 103 F CB -0.106 38.963 39.000 0.115 0.000 1.097 103 F HN 0.033 nan 8.300 nan 0.000 0.547 104 L N 2.082 123.460 121.223 0.258 0.000 1.991 104 L HA -0.205 4.135 4.340 0.000 0.000 0.221 104 L C -0.635 176.383 176.870 0.246 0.000 1.079 104 L CA 2.460 57.433 54.840 0.222 0.000 0.778 104 L CB -1.897 40.234 42.059 0.121 0.000 0.893 104 L HN -0.058 nan 8.230 nan 0.000 0.437 105 P HA -0.171 nan 4.420 nan 0.000 0.221 105 P C 0.837 178.207 177.300 0.116 0.000 1.145 105 P CA 1.643 64.821 63.100 0.130 0.000 0.795 105 P CB -0.140 31.601 31.700 0.069 0.000 0.775 106 K N -1.308 119.172 120.400 0.133 0.000 2.358 106 K HA 0.337 4.657 4.320 0.000 0.000 0.197 106 K C 0.718 177.433 176.600 0.191 0.000 1.025 106 K CA -0.258 56.104 56.287 0.126 0.000 1.104 106 K CB 0.512 33.080 32.500 0.113 0.000 0.855 106 K HN 0.039 nan 8.250 nan 0.000 0.531 107 A N 0.896 123.875 122.820 0.265 0.000 2.304 107 A HA 0.196 4.517 4.320 0.000 0.000 0.301 107 A C 0.574 178.345 177.584 0.312 0.000 1.132 107 A CA -0.442 51.779 52.037 0.306 0.000 0.819 107 A CB 0.774 19.999 19.000 0.374 0.000 1.094 107 A HN -0.010 nan 8.150 nan 0.000 0.492 108 Q N 0.230 120.181 119.800 0.252 0.000 2.373 108 Q HA 0.158 4.498 4.340 0.000 0.000 0.210 108 Q C 0.324 176.525 176.000 0.335 0.000 0.913 108 Q CA 1.067 56.986 55.803 0.193 0.000 0.911 108 Q CB 0.249 29.053 28.738 0.110 0.000 1.040 108 Q HN 0.744 nan 8.270 nan 0.000 0.521 109 K N -0.033 120.572 120.400 0.343 0.000 2.469 109 K HA 0.554 4.874 4.320 0.000 0.000 0.254 109 K C -1.489 175.185 176.600 0.124 0.000 0.939 109 K CA -0.429 56.011 56.287 0.255 0.000 0.812 109 K CB 1.402 33.949 32.500 0.078 0.000 1.301 109 K HN -0.071 nan 8.250 nan 0.000 0.433 110 L N 3.905 125.067 121.223 -0.101 0.000 2.362 110 L HA 0.460 4.800 4.340 0.000 0.000 0.275 110 L C -1.397 175.384 176.870 -0.148 0.000 0.998 110 L CA -1.005 53.717 54.840 -0.198 0.000 0.820 110 L CB 1.457 43.172 42.059 -0.574 0.000 1.270 110 L HN 0.640 nan 8.230 nan 0.000 0.415 111 Y N 4.151 124.409 120.300 -0.070 0.000 2.464 111 Y HA 0.542 5.092 4.550 -0.001 0.000 0.326 111 Y C -0.219 175.711 175.900 0.050 0.000 0.969 111 Y CA -0.468 57.676 58.100 0.073 0.000 1.270 111 Y CB 1.099 39.570 38.460 0.019 0.000 1.103 111 Y HN 0.304 nan 8.280 nan 0.000 0.491 112 L N 2.797 124.099 121.223 0.133 0.000 2.342 112 L HA 0.699 5.039 4.340 0.000 0.000 0.271 112 L C -0.244 176.598 176.870 -0.048 0.000 1.008 112 L CA -0.829 53.936 54.840 -0.124 0.000 0.818 112 L CB 2.170 43.953 42.059 -0.461 0.000 1.296 112 L HN 0.392 nan 8.230 nan 0.000 0.427 113 T N 0.659 115.124 114.554 -0.148 0.000 2.791 113 T HA 0.362 4.712 4.350 0.000 0.000 0.288 113 T C -0.470 174.054 174.700 -0.293 0.000 0.999 113 T CA -0.521 61.527 62.100 -0.086 0.000 0.952 113 T CB 0.262 69.150 68.868 0.033 0.000 0.938 113 T HN 0.344 nan 8.240 nan 0.000 0.444 114 H N 3.590 122.622 119.070 -0.063 0.000 2.594 114 H HA 0.381 4.938 4.556 0.001 0.000 0.304 114 H C -0.047 175.223 175.328 -0.096 0.000 1.068 114 H CA -0.318 55.689 56.048 -0.068 0.000 1.308 114 H CB 1.073 30.821 29.762 -0.023 0.000 1.409 114 H HN 0.465 nan 8.280 nan 0.000 0.460 115 I N 3.018 123.544 120.570 -0.073 0.000 2.392 115 I HA 0.018 4.188 4.170 0.000 0.000 0.295 115 I C 0.290 176.364 176.117 -0.073 0.000 0.985 115 I CA -0.605 60.587 61.300 -0.179 0.000 1.221 115 I CB 1.316 38.965 38.000 -0.584 0.000 1.366 115 I HN 0.422 nan 8.210 nan 0.000 0.467 116 D N 7.187 127.590 120.400 0.004 0.000 2.551 116 D HA 0.415 5.055 4.640 0.000 0.000 0.223 116 D C -0.220 176.128 176.300 0.080 0.000 1.144 116 D CA 0.267 54.307 54.000 0.066 0.000 1.025 116 D CB 0.723 41.599 40.800 0.126 0.000 1.085 116 D HN 0.575 nan 8.370 nan 0.000 0.506 117 A N 2.129 124.960 122.820 0.018 0.000 2.520 117 A HA 0.496 4.816 4.320 0.000 0.000 0.298 117 A C -0.591 177.051 177.584 0.096 0.000 1.051 117 A CA -0.953 51.112 52.037 0.046 0.000 0.690 117 A CB 1.518 20.426 19.000 -0.152 0.000 1.281 117 A HN 0.305 nan 8.150 nan 0.000 0.402 118 E N 0.787 121.056 120.200 0.115 0.000 2.114 118 E HA 0.598 4.948 4.350 0.000 0.000 0.266 118 E C -0.589 176.072 176.600 0.101 0.000 0.896 118 E CA -0.759 55.703 56.400 0.102 0.000 0.750 118 E CB 1.467 31.219 29.700 0.086 0.000 1.121 118 E HN 1.070 nan 8.360 nan 0.000 0.413 119 V N -0.056 119.914 119.914 0.093 0.000 3.078 119 V HA 0.510 4.630 4.120 0.000 0.000 0.311 119 V C -0.644 175.475 176.094 0.042 0.000 1.138 119 V CA -1.129 61.205 62.300 0.057 0.000 1.007 119 V CB 2.063 33.901 31.823 0.025 0.000 1.045 119 V HN 0.609 nan 8.190 nan 0.000 0.432 120 E N 1.588 121.799 120.200 0.019 0.000 2.289 120 E HA 0.673 5.023 4.350 0.000 0.000 0.278 120 E C 0.131 176.728 176.600 -0.004 0.000 1.032 120 E CA 0.525 56.938 56.400 0.022 0.000 0.854 120 E CB 1.424 31.134 29.700 0.016 0.000 1.046 120 E HN 1.199 nan 8.360 nan 0.000 0.409 121 G N 1.392 110.194 108.800 0.003 0.000 2.695 121 G HA2 0.325 4.285 3.960 0.000 0.000 0.290 121 G HA3 0.325 4.285 3.960 0.000 0.000 0.290 121 G C -0.523 174.361 174.900 -0.027 0.000 1.410 121 G CA -0.715 44.354 45.100 -0.051 0.000 0.844 121 G HN 0.430 nan 8.290 nan 0.000 0.478 122 D N -1.454 118.925 120.400 -0.034 0.000 2.469 122 D HA 0.207 4.847 4.640 0.000 0.000 0.215 122 D C 0.314 176.654 176.300 0.067 0.000 1.154 122 D CA -0.055 53.975 54.000 0.049 0.000 0.832 122 D CB 0.742 41.569 40.800 0.044 0.000 1.008 122 D HN 0.225 nan 8.370 nan 0.000 0.506 123 T N -0.238 114.264 114.554 -0.086 0.000 2.881 123 T HA 0.443 4.793 4.350 0.000 0.000 0.290 123 T C -1.300 173.255 174.700 -0.243 0.000 1.000 123 T CA -0.555 61.556 62.100 0.018 0.000 0.978 123 T CB 1.631 70.536 68.868 0.062 0.000 0.997 123 T HN 0.045 nan 8.240 nan 0.000 0.443 124 H N 0.599 119.768 119.070 0.165 0.000 2.621 124 H HA 0.625 5.181 4.556 -0.000 0.000 0.360 124 H C -0.724 174.766 175.328 0.271 0.000 1.163 124 H CA -0.795 55.375 56.048 0.204 0.000 1.194 124 H CB 1.001 30.857 29.762 0.157 0.000 1.649 124 H HN 0.576 nan 8.280 nan 0.000 0.532 125 F N 2.982 123.082 119.950 0.251 0.000 2.380 125 F HA 0.342 4.869 4.527 -0.001 0.000 0.325 125 F C -2.205 173.726 175.800 0.218 0.000 1.136 125 F CA -2.370 55.743 58.000 0.188 0.000 1.171 125 F CB 0.639 39.675 39.000 0.061 0.000 1.230 125 F HN 0.360 nan 8.300 nan 0.000 0.554 126 P HA 0.005 nan 4.420 nan 0.000 0.269 126 P C -1.140 176.244 177.300 0.139 0.000 1.209 126 P CA -0.043 62.992 63.100 -0.108 0.000 0.776 126 P CB 0.434 32.002 31.700 -0.220 0.000 0.876 127 D N 1.204 121.685 120.400 0.134 0.000 2.424 127 D HA 0.117 4.757 4.640 0.000 0.000 0.244 127 D C -0.698 175.707 176.300 0.175 0.000 1.134 127 D CA 0.510 54.574 54.000 0.106 0.000 0.881 127 D CB -0.026 40.798 40.800 0.040 0.000 1.191 127 D HN 0.290 nan 8.370 nan 0.000 0.445 128 Y N -0.177 120.223 120.300 0.166 0.000 2.553 128 Y HA 0.596 5.147 4.550 0.001 0.000 0.347 128 Y C -0.674 175.349 175.900 0.205 0.000 1.019 128 Y CA -1.491 56.732 58.100 0.205 0.000 1.032 128 Y CB 0.977 39.540 38.460 0.172 0.000 1.284 128 Y HN 0.080 nan 8.280 nan 0.000 0.466 129 E N 4.029 124.429 120.200 0.334 0.000 2.115 129 E HA 0.428 4.779 4.350 0.000 0.000 0.282 129 E C -2.154 174.711 176.600 0.441 0.000 0.987 129 E CA -2.977 53.567 56.400 0.240 0.000 0.797 129 E CB 1.358 31.189 29.700 0.218 0.000 1.086 129 E HN 0.447 nan 8.360 nan 0.000 0.397 130 P HA -0.112 nan 4.420 nan 0.000 0.218 130 P C 0.148 177.659 177.300 0.352 0.000 1.148 130 P CA 0.916 64.251 63.100 0.392 0.000 0.822 130 P CB 0.333 32.162 31.700 0.215 0.000 0.784 131 D N -0.800 119.736 120.400 0.226 0.000 2.378 131 D HA -0.092 4.548 4.640 0.000 0.000 0.222 131 D C 0.904 177.274 176.300 0.116 0.000 0.980 131 D CA 0.847 54.935 54.000 0.146 0.000 0.907 131 D CB -0.452 40.401 40.800 0.089 0.000 0.899 131 D HN 0.194 nan 8.370 nan 0.000 0.527 132 D N -1.272 119.225 120.400 0.161 0.000 2.360 132 D HA 0.032 4.672 4.640 0.000 0.000 0.210 132 D C -0.015 176.090 176.300 -0.326 0.000 1.047 132 D CA 0.144 54.097 54.000 -0.078 0.000 0.854 132 D CB 0.288 41.026 40.800 -0.103 0.000 0.936 132 D HN 0.225 nan 8.370 nan 0.000 0.514 133 W N 0.939 122.300 121.300 0.102 0.000 2.844 133 W HA 0.391 5.050 4.660 -0.002 0.000 0.340 133 W C 0.063 176.624 176.519 0.070 0.000 1.093 133 W CA -0.896 56.498 57.345 0.083 0.000 1.212 133 W CB 1.418 30.938 29.460 0.100 0.000 1.422 133 W HN -0.384 nan 8.180 nan 0.000 0.515 134 E N 1.125 121.487 120.200 0.270 0.000 2.156 134 E HA 0.301 4.651 4.350 0.000 0.000 0.279 134 E C -0.588 176.125 176.600 0.188 0.000 0.965 134 E CA -0.414 56.092 56.400 0.176 0.000 0.789 134 E CB 1.434 31.198 29.700 0.106 0.000 1.098 134 E HN 0.245 nan 8.360 nan 0.000 0.397 135 S N 3.407 119.199 115.700 0.153 0.000 2.414 135 S HA 0.047 4.517 4.470 0.000 0.000 0.290 135 S C 0.979 175.653 174.600 0.124 0.000 1.160 135 S CA -0.473 57.809 58.200 0.136 0.000 1.069 135 S CB 0.346 63.607 63.200 0.101 0.000 1.012 135 S HN 0.502 nan 8.310 nan 0.000 0.510 136 V N 4.268 124.272 119.914 0.149 0.000 3.174 136 V HA 0.487 4.608 4.120 0.000 0.000 0.254 136 V C 0.067 176.298 176.094 0.228 0.000 1.120 136 V CA 0.348 62.739 62.300 0.152 0.000 1.114 136 V CB -0.576 31.324 31.823 0.127 0.000 0.756 136 V HN 0.712 nan 8.190 nan 0.000 0.467 137 F N 1.027 121.020 119.950 0.072 0.000 2.608 137 F HA 0.750 5.278 4.527 0.002 0.000 0.309 137 F C -0.735 175.133 175.800 0.113 0.000 1.103 137 F CA 0.036 58.096 58.000 0.100 0.000 0.954 137 F CB 1.956 41.037 39.000 0.134 0.000 1.267 137 F HN 0.094 nan 8.300 nan 0.000 0.444 138 S N 4.789 120.043 115.700 -0.743 0.000 2.562 138 S HA 0.545 5.015 4.470 0.000 0.000 0.274 138 S C -1.886 172.362 174.600 -0.586 0.000 1.160 138 S CA -0.494 57.453 58.200 -0.422 0.000 0.933 138 S CB 1.642 64.760 63.200 -0.135 0.000 1.100 138 S HN 0.923 nan 8.310 nan 0.000 0.468 139 E N 3.413 123.416 120.200 -0.329 0.000 2.334 139 E HA 0.374 4.724 4.350 0.000 0.000 0.280 139 E C -1.716 174.757 176.600 -0.212 0.000 0.899 139 E CA -0.599 55.653 56.400 -0.248 0.000 0.813 139 E CB 1.025 30.677 29.700 -0.081 0.000 1.318 139 E HN 0.617 nan 8.360 nan 0.000 0.399 140 F N 4.666 124.359 119.950 -0.428 0.000 2.384 140 F HA 0.400 4.927 4.527 0.000 0.000 0.338 140 F C -0.622 174.679 175.800 -0.832 0.000 1.103 140 F CA 0.043 57.747 58.000 -0.493 0.000 1.157 140 F CB 0.662 39.453 39.000 -0.348 0.000 1.167 140 F HN 0.449 nan 8.300 nan 0.000 0.529 141 H N 4.164 122.129 119.070 -1.840 0.000 2.679 141 H HA 0.250 4.806 4.556 0.000 0.000 0.360 141 H C -0.963 173.221 175.328 -1.908 0.000 1.105 141 H CA -0.901 54.162 56.048 -1.642 0.000 1.196 141 H CB 1.752 30.486 29.762 -1.713 0.000 1.636 141 H HN 0.575 nan 8.280 nan 0.000 0.531 142 D N 0.906 120.781 120.400 -0.875 0.000 2.329 142 D HA 0.325 4.965 4.640 0.000 0.000 0.246 142 D C 0.473 176.622 176.300 -0.251 0.000 1.111 142 D CA -0.398 53.349 54.000 -0.422 0.000 0.941 142 D CB 1.669 42.407 40.800 -0.102 0.000 1.169 142 D HN 0.583 nan 8.370 nan 0.000 0.441 143 A N 1.101 123.866 122.820 -0.093 0.000 2.386 143 A HA 0.392 4.712 4.320 0.000 0.000 0.246 143 A C 0.121 177.704 177.584 -0.002 0.000 1.089 143 A CA 0.002 52.039 52.037 0.001 0.000 0.790 143 A CB 0.313 19.315 19.000 0.004 0.000 1.042 143 A HN 0.710 nan 8.150 nan 0.000 0.497 144 D N -2.367 118.046 120.400 0.022 0.000 3.057 144 D HA 0.483 5.123 4.640 0.000 0.000 0.328 144 D C 0.475 176.785 176.300 0.016 0.000 1.317 144 D CA 0.117 54.126 54.000 0.015 0.000 0.973 144 D CB 0.449 41.263 40.800 0.022 0.000 1.424 144 D HN 0.537 nan 8.370 nan 0.000 0.569 145 A N -1.062 121.767 122.820 0.015 0.000 2.121 145 A HA -0.100 4.220 4.320 0.000 0.000 0.218 145 A C 1.682 179.277 177.584 0.018 0.000 1.154 145 A CA 1.477 53.522 52.037 0.013 0.000 0.679 145 A CB -0.642 18.366 19.000 0.013 0.000 0.795 145 A HN 0.483 nan 8.150 nan 0.000 0.458 146 Q N -0.845 118.970 119.800 0.024 0.000 2.402 146 Q HA 0.122 4.462 4.340 0.000 0.000 0.231 146 Q C -0.455 175.563 176.000 0.029 0.000 0.888 146 Q CA 0.001 55.819 55.803 0.025 0.000 0.938 146 Q CB 0.362 29.115 28.738 0.025 0.000 1.086 146 Q HN 0.506 nan 8.270 nan 0.000 0.543 147 N N 0.906 119.630 118.700 0.040 0.000 2.446 147 N HA 0.071 4.811 4.740 0.000 0.000 0.265 147 N C 0.304 175.850 175.510 0.060 0.000 0.975 147 N CA 0.076 53.156 53.050 0.049 0.000 0.928 147 N CB 1.864 40.413 38.487 0.103 0.000 1.160 147 N HN 0.085 nan 8.380 nan 0.000 0.495 148 S N 1.173 116.918 115.700 0.076 0.000 2.419 148 S HA -0.091 4.379 4.470 0.000 0.000 0.233 148 S C 0.321 174.823 174.600 -0.163 0.000 1.016 148 S CA 0.998 59.196 58.200 -0.003 0.000 0.974 148 S CB -0.187 63.054 63.200 0.068 0.000 0.786 148 S HN 0.620 nan 8.310 nan 0.000 0.492 149 H N 0.533 119.630 119.070 0.044 0.000 2.946 149 H HA 0.637 5.193 4.556 0.000 0.000 0.365 149 H C -0.380 174.989 175.328 0.067 0.000 1.197 149 H CA -0.371 55.700 56.048 0.039 0.000 1.131 149 H CB 1.603 31.368 29.762 0.005 0.000 1.849 149 H HN 0.224 nan 8.280 nan 0.000 0.555 150 S N 0.733 116.524 115.700 0.152 0.000 2.601 150 S HA 0.543 5.013 4.470 0.000 0.000 0.271 150 S C -0.898 173.706 174.600 0.006 0.000 1.305 150 S CA -0.615 57.556 58.200 -0.047 0.000 1.022 150 S CB 0.410 63.621 63.200 0.018 0.000 0.940 150 S HN 0.668 nan 8.310 nan 0.000 0.525 151 Y N -2.454 117.617 120.300 -0.382 0.000 2.656 151 Y HA 0.749 5.299 4.550 0.000 0.000 0.334 151 Y C -1.055 174.579 175.900 -0.444 0.000 1.179 151 Y CA -1.665 56.219 58.100 -0.360 0.000 1.050 151 Y CB 0.694 38.867 38.460 -0.478 0.000 1.308 151 Y HN 0.899 nan 8.280 nan 0.000 0.456 152 C N 2.767 121.976 119.300 -0.150 0.000 2.481 152 C HA 0.772 5.232 4.460 0.000 0.000 0.324 152 C C -1.493 173.428 174.990 -0.116 0.000 1.170 152 C CA -0.776 58.153 59.018 -0.149 0.000 1.361 152 C CB -0.418 27.389 27.740 0.112 0.000 1.977 152 C HN 0.636 nan 8.230 nan 0.000 0.459 153 F N 3.810 123.756 119.950 -0.007 0.000 2.404 153 F HA 0.612 5.140 4.527 0.001 0.000 0.345 153 F C 0.440 176.294 175.800 0.090 0.000 1.110 153 F CA -0.129 57.760 58.000 -0.186 0.000 1.130 153 F CB 0.952 39.603 39.000 -0.583 0.000 1.129 153 F HN 0.626 nan 8.300 nan 0.000 0.500 154 E N 3.588 124.040 120.200 0.420 0.000 2.308 154 E HA 0.556 4.906 4.350 0.000 0.000 0.275 154 E C -1.654 175.180 176.600 0.389 0.000 0.890 154 E CA -0.531 56.110 56.400 0.401 0.000 0.754 154 E CB 1.734 31.617 29.700 0.305 0.000 1.207 154 E HN 0.561 nan 8.360 nan 0.000 0.426 155 I N 5.152 125.953 120.570 0.385 0.000 2.362 155 I HA 0.324 4.494 4.170 0.000 0.000 0.289 155 I C -0.898 175.270 176.117 0.086 0.000 0.994 155 I CA -0.818 60.560 61.300 0.130 0.000 1.158 155 I CB 1.113 39.132 38.000 0.032 0.000 1.315 155 I HN 0.385 nan 8.210 nan 0.000 0.451 156 L N 6.660 127.882 121.223 -0.002 0.000 2.346 156 L HA 0.500 4.840 4.340 0.000 0.000 0.276 156 L C -0.317 176.715 176.870 0.270 0.000 1.006 156 L CA -0.418 54.495 54.840 0.122 0.000 0.817 156 L CB 1.588 43.674 42.059 0.046 0.000 1.272 156 L HN 0.498 nan 8.230 nan 0.000 0.421 157 E N 2.032 122.445 120.200 0.356 0.000 2.183 157 E HA 0.403 4.753 4.350 0.000 0.000 0.271 157 E C -0.840 175.899 176.600 0.232 0.000 0.919 157 E CA -1.017 55.550 56.400 0.278 0.000 0.781 157 E CB 2.270 32.038 29.700 0.112 0.000 1.140 157 E HN 0.351 nan 8.360 nan 0.000 0.402 158 R N 3.022 123.493 120.500 -0.049 0.000 2.449 158 R HA 0.080 4.420 4.340 0.000 0.000 0.296 158 R C 0.088 176.183 176.300 -0.342 0.000 1.047 158 R CA 0.131 55.829 56.100 -0.670 0.000 1.018 158 R CB 0.408 30.276 30.300 -0.719 0.000 0.962 158 R HN 0.461 nan 8.270 nan 0.000 0.428 159 R N 0.000 120.291 120.500 -0.348 0.000 2.786 159 R HA 0.000 4.340 4.340 0.000 0.000 0.208 159 R CA 0.000 55.998 56.100 -0.171 0.000 0.921 159 R CB 0.000 30.235 30.300 -0.108 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535