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 1dzj_1_B DATA FIRST_RESID 10 DATA SEQUENCE FELSGKWITS YIGSSDLEKI GENAPFQVFM RSIEFDDKES KVYLNFFSKE DATA SEQUENCE NGIcEEFSLI GTKQEGNTYD VNYAGNNKFV VSYASETALI ISNINVDEEG DATA SEQUENCE DKTIMTGLLG KGTDIEDQDL EKFKEVTREN GIPEENIVNI IERDDcPA 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.836 175.800 0.060 0.000 0.967 10 F CA 0.000 58.022 58.000 0.036 0.000 1.383 10 F CB 0.000 39.014 39.000 0.023 0.000 1.145 11 E N 3.941 124.201 120.200 0.099 0.000 2.467 11 E HA 0.108 4.462 4.350 0.007 0.000 0.264 11 E C 0.685 177.247 176.600 -0.064 0.000 1.020 11 E CA 0.200 56.540 56.400 -0.100 0.000 0.945 11 E CB 0.483 30.269 29.700 0.143 0.000 0.942 11 E HN 0.302 nan 8.360 nan 0.000 0.449 12 L N 1.182 122.421 121.223 0.027 0.000 2.762 12 L HA 0.102 4.447 4.340 0.007 0.000 0.250 12 L C 0.041 177.299 176.870 0.647 0.000 1.160 12 L CA 0.313 55.396 54.840 0.405 0.000 0.951 12 L CB -2.010 40.221 42.059 0.287 0.000 1.148 12 L HN 0.345 nan 8.230 nan 0.000 0.424 13 S N 0.716 116.661 115.700 0.408 0.000 2.448 13 S HA 0.691 5.166 4.470 0.007 0.000 0.279 13 S C 0.842 175.566 174.600 0.206 0.000 1.195 13 S CA 0.171 58.572 58.200 0.336 0.000 1.051 13 S CB 1.343 64.694 63.200 0.253 0.000 0.948 13 S HN 0.732 nan 8.310 nan 0.000 0.493 14 G N 2.756 111.673 108.800 0.193 0.000 2.368 14 G HA2 0.152 4.117 3.960 0.007 0.000 0.269 14 G HA3 0.152 4.117 3.960 0.007 0.000 0.269 14 G C -1.405 173.458 174.900 -0.061 0.000 1.291 14 G CA -1.006 44.094 45.100 0.001 0.000 0.903 14 G HN 0.603 nan 8.290 nan 0.000 0.483 15 K N -0.283 119.985 120.400 -0.221 0.000 2.379 15 K HA 0.431 4.755 4.320 0.007 0.000 0.284 15 K C -1.349 175.022 176.600 -0.382 0.000 1.044 15 K CA -0.244 55.933 56.287 -0.183 0.000 0.974 15 K CB 0.419 32.828 32.500 -0.151 0.000 0.962 15 K HN 0.428 nan 8.250 nan 0.000 0.474 16 W N 5.033 126.344 121.300 0.017 0.000 3.129 16 W HA 0.388 5.053 4.660 0.008 0.000 0.333 16 W C -0.841 175.695 176.519 0.029 0.000 1.141 16 W CA -0.934 56.420 57.345 0.015 0.000 1.224 16 W CB 1.284 30.745 29.460 0.003 0.000 1.393 16 W HN 0.220 nan 8.180 nan 0.000 0.499 17 I N 1.887 122.626 120.570 0.281 0.000 2.693 17 I HA 0.400 4.574 4.170 0.007 0.000 0.303 17 I C 0.267 176.475 176.117 0.152 0.000 1.025 17 I CA -1.031 60.383 61.300 0.189 0.000 1.086 17 I CB 1.491 39.570 38.000 0.132 0.000 1.268 17 I HN 0.259 nan 8.210 nan 0.000 0.440 18 T N 3.453 118.071 114.554 0.107 0.000 2.794 18 T HA 0.254 4.608 4.350 0.007 0.000 0.296 18 T C 1.075 175.771 174.700 -0.007 0.000 0.949 18 T CA -0.168 61.943 62.100 0.018 0.000 1.101 18 T CB 1.195 70.032 68.868 -0.052 0.000 0.905 18 T HN 0.610 nan 8.240 nan 0.000 0.516 19 S N 1.830 117.504 115.700 -0.043 0.000 2.527 19 S HA 0.252 4.726 4.470 0.007 0.000 0.225 19 S C -0.406 174.018 174.600 -0.294 0.000 1.046 19 S CA 0.357 58.514 58.200 -0.072 0.000 0.929 19 S CB 0.088 63.363 63.200 0.125 0.000 0.851 19 S HN 0.677 nan 8.310 nan 0.000 0.565 20 Y N -0.280 119.828 120.300 -0.321 0.000 2.553 20 Y HA 0.673 5.227 4.550 0.007 0.000 0.347 20 Y C -0.626 175.084 175.900 -0.315 0.000 1.019 20 Y CA -1.077 56.820 58.100 -0.338 0.000 1.032 20 Y CB 1.219 39.379 38.460 -0.499 0.000 1.284 20 Y HN 0.008 nan 8.280 nan 0.000 0.466 21 I N 1.112 121.752 120.570 0.117 0.000 2.656 21 I HA 0.661 4.836 4.170 0.007 0.000 0.292 21 I C -0.298 175.991 176.117 0.287 0.000 1.144 21 I CA -0.780 60.626 61.300 0.177 0.000 1.038 21 I CB 2.543 40.559 38.000 0.027 0.000 1.244 21 I HN 0.767 nan 8.210 nan 0.000 0.420 22 G N 2.347 111.323 108.800 0.293 0.000 2.482 22 G HA2 0.656 4.621 3.960 0.007 0.000 0.317 22 G HA3 0.656 4.621 3.960 0.007 0.000 0.317 22 G C -1.488 173.438 174.900 0.044 0.000 1.241 22 G CA -0.457 44.732 45.100 0.148 0.000 0.967 22 G HN 0.467 nan 8.290 nan 0.000 0.482 23 S N -0.575 115.130 115.700 0.009 0.000 2.536 23 S HA 0.461 4.935 4.470 0.007 0.000 0.271 23 S C 1.271 175.851 174.600 -0.034 0.000 1.134 23 S CA 0.205 58.386 58.200 -0.032 0.000 0.897 23 S CB 1.602 64.782 63.200 -0.034 0.000 1.094 23 S HN 1.221 nan 8.310 nan 0.000 0.473 24 S N 2.005 117.674 115.700 -0.051 0.000 2.447 24 S HA 0.002 4.476 4.470 0.007 0.000 0.233 24 S C 0.338 174.920 174.600 -0.030 0.000 1.006 24 S CA 0.853 59.029 58.200 -0.041 0.000 0.957 24 S CB -0.240 62.931 63.200 -0.047 0.000 0.773 24 S HN 0.707 nan 8.310 nan 0.000 0.507 25 D N 0.520 120.902 120.400 -0.031 0.000 2.446 25 D HA 0.269 4.913 4.640 0.007 0.000 0.251 25 D C 0.500 176.799 176.300 -0.001 0.000 1.137 25 D CA -0.650 53.341 54.000 -0.015 0.000 0.890 25 D CB 1.144 41.934 40.800 -0.017 0.000 1.071 25 D HN 0.055 nan 8.370 nan 0.000 0.528 26 L N 3.793 125.021 121.223 0.007 0.000 2.261 26 L HA -0.074 4.270 4.340 0.007 0.000 0.216 26 L C 1.759 178.647 176.870 0.029 0.000 1.114 26 L CA 1.720 56.571 54.840 0.019 0.000 0.777 26 L CB -0.245 41.825 42.059 0.019 0.000 0.910 26 L HN 0.486 nan 8.230 nan 0.000 0.440 27 E N -1.014 119.203 120.200 0.028 0.000 2.106 27 E HA -0.184 4.170 4.350 0.007 0.000 0.192 27 E C 1.842 178.476 176.600 0.055 0.000 0.984 27 E CA 0.675 57.097 56.400 0.037 0.000 0.806 27 E CB 0.035 29.754 29.700 0.031 0.000 0.750 27 E HN 0.374 nan 8.360 nan 0.000 0.458 28 K N 0.687 121.126 120.400 0.065 0.000 2.280 28 K HA -0.110 4.214 4.320 0.007 0.000 0.202 28 K C 1.976 178.671 176.600 0.158 0.000 1.047 28 K CA 0.865 57.227 56.287 0.126 0.000 0.942 28 K CB -0.053 32.515 32.500 0.113 0.000 0.739 28 K HN 0.400 nan 8.250 nan 0.000 0.457 29 I N -3.196 117.432 120.570 0.096 0.000 3.974 29 I HA 0.277 4.452 4.170 0.007 0.000 0.334 29 I C 0.732 176.878 176.117 0.048 0.000 1.437 29 I CA -0.619 60.730 61.300 0.080 0.000 1.113 29 I CB 0.268 38.302 38.000 0.057 0.000 1.063 29 I HN -0.241 nan 8.210 nan 0.000 0.400 30 G N 1.356 110.189 108.800 0.054 0.000 2.634 30 G HA2 0.134 4.099 3.960 0.007 0.000 0.255 30 G HA3 0.134 4.099 3.960 0.007 0.000 0.255 30 G C -0.517 174.416 174.900 0.055 0.000 1.205 30 G CA -0.263 44.866 45.100 0.048 0.000 0.884 30 G HN 0.388 nan 8.290 nan 0.000 0.549 31 E N 0.328 120.564 120.200 0.061 0.000 2.465 31 E HA 0.037 4.391 4.350 0.007 0.000 0.260 31 E C 0.723 177.371 176.600 0.081 0.000 0.980 31 E CA 0.455 56.904 56.400 0.082 0.000 0.927 31 E CB 0.107 29.853 29.700 0.077 0.000 0.934 31 E HN 0.492 nan 8.360 nan 0.000 0.459 32 N N 0.600 119.363 118.700 0.106 0.000 2.878 32 N HA -0.216 4.529 4.740 0.007 0.000 0.247 32 N C -0.992 174.566 175.510 0.080 0.000 1.021 32 N CA 1.041 54.151 53.050 0.101 0.000 0.873 32 N CB -1.569 36.966 38.487 0.080 0.000 1.128 32 N HN 0.436 nan 8.380 nan 0.000 0.571 33 A N 0.622 123.484 122.820 0.071 0.000 2.282 33 A HA 0.625 4.949 4.320 0.007 0.000 0.319 33 A C -0.774 176.828 177.584 0.030 0.000 1.121 33 A CA -0.977 51.093 52.037 0.055 0.000 0.836 33 A CB 0.786 19.827 19.000 0.069 0.000 1.146 33 A HN -0.072 nan 8.150 nan 0.000 0.494 34 P HA -0.106 nan 4.420 nan 0.000 0.220 34 P C 0.431 177.539 177.300 -0.321 0.000 1.148 34 P CA 1.363 64.336 63.100 -0.212 0.000 0.803 34 P CB 0.020 31.470 31.700 -0.418 0.000 0.782 35 F N -0.232 119.728 119.950 0.017 0.000 2.645 35 F HA 0.230 4.760 4.527 0.005 0.000 0.300 35 F C 1.494 177.218 175.800 -0.127 0.000 1.115 35 F CA -0.256 57.726 58.000 -0.030 0.000 1.355 35 F CB -0.258 38.722 39.000 -0.032 0.000 1.026 35 F HN -0.080 nan 8.300 nan 0.000 0.536 36 Q N 2.053 121.820 119.800 -0.055 0.000 2.681 36 Q HA 0.304 4.648 4.340 0.007 0.000 0.222 36 Q C -1.149 174.586 176.000 -0.442 0.000 1.258 36 Q CA -0.145 55.522 55.803 -0.227 0.000 1.014 36 Q CB 0.380 29.033 28.738 -0.141 0.000 1.384 36 Q HN 0.055 nan 8.270 nan 0.000 0.570 37 V N 4.843 124.483 119.914 -0.456 0.000 2.407 37 V HA 0.300 4.424 4.120 0.007 0.000 0.278 37 V C -0.556 175.244 176.094 -0.490 0.000 1.037 37 V CA -0.415 61.607 62.300 -0.464 0.000 0.900 37 V CB 0.707 32.169 31.823 -0.602 0.000 0.983 37 V HN 0.567 nan 8.190 nan 0.000 0.459 38 F N 5.026 125.042 119.950 0.109 0.000 2.291 38 F HA 0.489 5.020 4.527 0.008 0.000 0.368 38 F C 0.402 176.332 175.800 0.217 0.000 1.085 38 F CA -0.678 57.408 58.000 0.144 0.000 1.165 38 F CB 0.956 40.067 39.000 0.185 0.000 1.429 38 F HN 0.389 nan 8.300 nan 0.000 0.503 39 M N 2.934 122.665 119.600 0.218 0.000 2.250 39 M HA 0.173 4.657 4.480 0.007 0.000 0.325 39 M C 0.980 177.443 176.300 0.271 0.000 1.084 39 M CA 0.790 56.220 55.300 0.217 0.000 1.161 39 M CB 0.507 33.163 32.600 0.094 0.000 1.481 39 M HN 0.450 nan 8.290 nan 0.000 0.449 40 R N 0.423 121.071 120.500 0.248 0.000 2.428 40 R HA 0.337 4.682 4.340 0.007 0.000 0.193 40 R C -0.496 175.898 176.300 0.157 0.000 0.852 40 R CA 0.839 57.061 56.100 0.203 0.000 1.055 40 R CB 0.055 30.476 30.300 0.202 0.000 1.343 40 R HN 0.835 nan 8.270 nan 0.000 0.655 41 S N -0.204 115.589 115.700 0.155 0.000 2.552 41 S HA 0.634 5.109 4.470 0.007 0.000 0.272 41 S C -0.825 173.852 174.600 0.128 0.000 1.150 41 S CA -0.857 57.434 58.200 0.151 0.000 0.849 41 S CB 1.868 65.118 63.200 0.084 0.000 1.113 41 S HN 0.050 nan 8.310 nan 0.000 0.458 42 I N 1.209 121.872 120.570 0.156 0.000 2.569 42 I HA 0.516 4.691 4.170 0.007 0.000 0.290 42 I C -0.772 175.285 176.117 -0.099 0.000 1.088 42 I CA -0.332 60.933 61.300 -0.058 0.000 1.047 42 I CB 2.232 40.093 38.000 -0.232 0.000 1.237 42 I HN 0.819 nan 8.210 nan 0.000 0.421 43 E N 5.921 126.003 120.200 -0.197 0.000 2.218 43 E HA 0.455 4.809 4.350 0.007 0.000 0.263 43 E C -1.743 174.684 176.600 -0.289 0.000 0.879 43 E CA -0.644 55.710 56.400 -0.076 0.000 0.762 43 E CB 1.544 31.355 29.700 0.184 0.000 1.166 43 E HN 0.340 nan 8.360 nan 0.000 0.415 44 F N 2.986 122.954 119.950 0.030 0.000 2.371 44 F HA 0.186 4.716 4.527 0.006 0.000 0.363 44 F C 0.557 176.374 175.800 0.028 0.000 1.122 44 F CA -0.696 57.290 58.000 -0.024 0.000 1.129 44 F CB 0.893 39.911 39.000 0.030 0.000 1.173 44 F HN 0.305 nan 8.300 nan 0.000 0.489 45 D N 3.728 124.186 120.400 0.096 0.000 2.518 45 D HA 0.082 4.726 4.640 0.007 0.000 0.230 45 D C 0.645 177.024 176.300 0.132 0.000 1.138 45 D CA -0.083 53.998 54.000 0.136 0.000 0.964 45 D CB 0.254 41.152 40.800 0.163 0.000 1.011 45 D HN 0.456 nan 8.370 nan 0.000 0.517 46 D N 1.849 122.341 120.400 0.153 0.000 2.218 46 D HA -0.176 4.468 4.640 0.007 0.000 0.204 46 D C 1.654 178.005 176.300 0.085 0.000 0.976 46 D CA 0.694 54.764 54.000 0.117 0.000 0.853 46 D CB 0.333 41.194 40.800 0.102 0.000 0.939 46 D HN 0.463 nan 8.370 nan 0.000 0.481 47 K N 0.659 121.114 120.400 0.092 0.000 2.057 47 K HA -0.133 4.191 4.320 0.007 0.000 0.207 47 K C 1.332 177.976 176.600 0.073 0.000 1.049 47 K CA 1.077 57.409 56.287 0.076 0.000 0.931 47 K CB 0.306 32.855 32.500 0.081 0.000 0.714 47 K HN -0.112 nan 8.250 nan 0.000 0.440 48 E N 0.056 120.311 120.200 0.091 0.000 2.481 48 E HA 0.070 4.424 4.350 0.007 0.000 0.198 48 E C -0.286 176.355 176.600 0.069 0.000 1.027 48 E CA 0.105 56.558 56.400 0.089 0.000 0.900 48 E CB 0.826 30.606 29.700 0.134 0.000 0.993 48 E HN 0.183 nan 8.360 nan 0.000 0.482 49 S N 0.817 116.555 115.700 0.063 0.000 3.706 49 S HA -0.182 4.293 4.470 0.007 0.000 0.363 49 S C -0.044 174.593 174.600 0.061 0.000 0.999 49 S CA 1.054 59.283 58.200 0.048 0.000 1.143 49 S CB -0.997 62.210 63.200 0.012 0.000 0.902 49 S HN 0.239 nan 8.310 nan 0.000 0.476 50 K N -0.599 119.826 120.400 0.043 0.000 2.509 50 K HA 0.796 5.120 4.320 0.007 0.000 0.266 50 K C -0.980 175.440 176.600 -0.299 0.000 0.987 50 K CA -0.803 55.437 56.287 -0.079 0.000 0.868 50 K CB 2.523 34.936 32.500 -0.144 0.000 1.421 50 K HN 0.050 nan 8.250 nan 0.000 0.444 51 V N 2.191 121.834 119.914 -0.451 0.000 2.709 51 V HA 0.537 4.661 4.120 0.007 0.000 0.308 51 V C -1.997 173.722 176.094 -0.626 0.000 1.062 51 V CA -0.512 61.411 62.300 -0.629 0.000 0.901 51 V CB 1.318 32.786 31.823 -0.592 0.000 1.003 51 V HN 0.657 nan 8.190 nan 0.000 0.425 52 Y N 6.278 126.487 120.300 -0.151 0.000 2.341 52 Y HA 0.740 5.294 4.550 0.007 0.000 0.338 52 Y C -0.360 175.468 175.900 -0.119 0.000 0.965 52 Y CA -0.927 57.118 58.100 -0.091 0.000 1.108 52 Y CB 1.825 40.247 38.460 -0.063 0.000 1.180 52 Y HN 0.433 nan 8.280 nan 0.000 0.458 53 L N 3.932 125.204 121.223 0.082 0.000 2.362 53 L HA 0.434 4.778 4.340 0.007 0.000 0.275 53 L C -0.496 176.418 176.870 0.073 0.000 0.998 53 L CA -0.490 54.390 54.840 0.067 0.000 0.820 53 L CB 1.736 43.848 42.059 0.088 0.000 1.270 53 L HN 0.663 nan 8.230 nan 0.000 0.415 54 N N 3.630 122.375 118.700 0.076 0.000 2.399 54 N HA 0.664 5.408 4.740 0.007 0.000 0.280 54 N C -1.554 173.989 175.510 0.055 0.000 1.008 54 N CA -0.281 52.738 53.050 -0.051 0.000 0.894 54 N CB 1.655 40.110 38.487 -0.053 0.000 1.273 54 N HN 0.489 nan 8.380 nan 0.000 0.486 55 F N 1.151 121.026 119.950 -0.125 0.000 2.779 55 F HA 0.644 5.174 4.527 0.005 0.000 0.316 55 F C -2.039 173.689 175.800 -0.120 0.000 1.164 55 F CA -1.125 56.836 58.000 -0.065 0.000 0.924 55 F CB 0.861 39.834 39.000 -0.045 0.000 1.348 55 F HN 0.064 nan 8.300 nan 0.000 0.467 56 F N 0.675 120.928 119.950 0.505 0.000 2.556 56 F HA 0.788 5.320 4.527 0.008 0.000 0.327 56 F C 0.322 176.522 175.800 0.666 0.000 1.059 56 F CA -0.679 57.598 58.000 0.462 0.000 0.953 56 F CB 2.108 41.291 39.000 0.306 0.000 1.227 56 F HN 0.747 nan 8.300 nan 0.000 0.478 57 S N 0.823 117.003 115.700 0.799 0.000 2.638 57 S HA 0.687 5.162 4.470 0.007 0.000 0.274 57 S C -1.661 173.248 174.600 0.515 0.000 1.157 57 S CA -0.849 57.725 58.200 0.622 0.000 0.826 57 S CB 1.523 65.042 63.200 0.532 0.000 1.139 57 S HN 0.570 nan 8.310 nan 0.000 0.474 58 K N 1.230 121.865 120.400 0.392 0.000 2.426 58 K HA 0.594 4.918 4.320 0.007 0.000 0.251 58 K C -1.368 175.348 176.600 0.193 0.000 0.941 58 K CA -0.830 55.622 56.287 0.275 0.000 0.808 58 K CB 2.058 34.708 32.500 0.250 0.000 1.265 58 K HN 0.556 nan 8.250 nan 0.000 0.432 59 E N 1.690 121.979 120.200 0.147 0.000 2.292 59 E HA 0.197 4.551 4.350 0.007 0.000 0.272 59 E C -0.886 175.761 176.600 0.078 0.000 0.881 59 E CA -0.816 55.648 56.400 0.106 0.000 0.754 59 E CB 1.552 31.312 29.700 0.101 0.000 1.201 59 E HN 0.552 nan 8.360 nan 0.000 0.425 60 N N 1.565 120.302 118.700 0.062 0.000 2.708 60 N HA -0.276 4.469 4.740 0.007 0.000 0.251 60 N C 0.784 176.320 175.510 0.042 0.000 1.017 60 N CA 1.434 54.512 53.050 0.046 0.000 0.742 60 N CB -0.992 37.517 38.487 0.036 0.000 0.943 60 N HN 1.063 nan 8.380 nan 0.000 0.539 61 G N -1.290 107.541 108.800 0.052 0.000 2.234 61 G HA2 -0.338 3.627 3.960 0.007 0.000 0.260 61 G HA3 -0.338 3.627 3.960 0.007 0.000 0.260 61 G C 0.199 175.117 174.900 0.030 0.000 0.987 61 G CA 0.597 45.721 45.100 0.039 0.000 0.625 61 G HN 0.515 nan 8.290 nan 0.000 0.532 62 I N 1.044 121.640 120.570 0.042 0.000 2.437 62 I HA 0.383 4.557 4.170 0.007 0.000 0.298 62 I C 0.894 177.053 176.117 0.070 0.000 0.984 62 I CA -1.090 60.230 61.300 0.033 0.000 1.214 62 I CB 1.559 39.576 38.000 0.029 0.000 1.365 62 I HN 0.100 nan 8.210 nan 0.000 0.469 63 c N 4.423 123.051 118.600 0.048 0.000 2.527 63 c HA 0.285 4.859 4.570 0.007 0.000 0.396 63 c C 0.221 174.443 174.090 0.220 0.000 1.289 63 c CA -0.452 55.953 56.329 0.127 0.000 2.047 63 c CB -0.710 41.768 42.510 -0.052 0.000 2.568 63 c HN 0.673 nan 8.230 nan 0.000 0.573 64 E N 1.144 121.540 120.200 0.326 0.000 2.248 64 E HA 0.391 4.746 4.350 0.007 0.000 0.267 64 E C -0.896 175.744 176.600 0.068 0.000 0.877 64 E CA -0.427 56.057 56.400 0.140 0.000 0.759 64 E CB 2.011 31.752 29.700 0.069 0.000 1.182 64 E HN 0.693 nan 8.360 nan 0.000 0.418 65 E N 2.764 122.782 120.200 -0.303 0.000 2.204 65 E HA 0.408 4.762 4.350 0.007 0.000 0.276 65 E C -1.377 174.726 176.600 -0.830 0.000 0.974 65 E CA -0.508 55.472 56.400 -0.699 0.000 0.815 65 E CB 0.785 30.025 29.700 -0.767 0.000 1.119 65 E HN 0.282 nan 8.360 nan 0.000 0.393 66 F N 1.168 120.679 119.950 -0.731 0.000 2.563 66 F HA 0.410 4.941 4.527 0.007 0.000 0.316 66 F C -0.163 175.223 175.800 -0.690 0.000 1.076 66 F CA -0.697 56.868 58.000 -0.725 0.000 0.921 66 F CB 2.534 40.877 39.000 -1.095 0.000 1.209 66 F HN 0.223 nan 8.300 nan 0.000 0.462 67 S N 3.305 118.869 115.700 -0.225 0.000 2.789 67 S HA 0.666 5.140 4.470 0.007 0.000 0.286 67 S C -0.829 173.749 174.600 -0.036 0.000 1.153 67 S CA -0.582 57.527 58.200 -0.153 0.000 1.084 67 S CB 0.535 63.655 63.200 -0.133 0.000 1.036 67 S HN 0.391 nan 8.310 nan 0.000 0.484 68 L N 3.137 124.367 121.223 0.011 0.000 2.304 68 L HA 0.723 5.068 4.340 0.007 0.000 0.268 68 L C -0.655 176.306 176.870 0.152 0.000 1.010 68 L CA -1.118 53.781 54.840 0.098 0.000 0.813 68 L CB 1.262 43.399 42.059 0.130 0.000 1.315 68 L HN 0.457 nan 8.230 nan 0.000 0.445 69 I N 0.357 121.029 120.570 0.170 0.000 2.478 69 I HA 0.512 4.686 4.170 0.007 0.000 0.287 69 I C -0.050 176.157 176.117 0.151 0.000 1.042 69 I CA -0.334 61.092 61.300 0.209 0.000 1.067 69 I CB 2.010 40.152 38.000 0.237 0.000 1.233 69 I HN 0.642 nan 8.210 nan 0.000 0.431 70 G N 2.830 111.693 108.800 0.105 0.000 2.511 70 G HA2 0.738 4.703 3.960 0.007 0.000 0.318 70 G HA3 0.738 4.703 3.960 0.007 0.000 0.318 70 G C -0.713 174.257 174.900 0.116 0.000 1.210 70 G CA -0.508 44.672 45.100 0.132 0.000 0.969 70 G HN 0.519 nan 8.290 nan 0.000 0.484 71 T N -1.731 112.899 114.554 0.126 0.000 2.807 71 T HA 0.542 4.897 4.350 0.007 0.000 0.279 71 T C -0.251 174.471 174.700 0.036 0.000 0.993 71 T CA -0.837 61.316 62.100 0.087 0.000 0.970 71 T CB 2.015 70.910 68.868 0.045 0.000 0.950 71 T HN 0.479 nan 8.240 nan 0.000 0.441 72 K N 2.112 122.487 120.400 -0.042 0.000 2.368 72 K HA 0.259 4.583 4.320 0.007 0.000 0.282 72 K C -0.045 176.389 176.600 -0.277 0.000 1.035 72 K CA -0.206 55.843 56.287 -0.396 0.000 0.973 72 K CB 0.583 32.858 32.500 -0.374 0.000 0.957 72 K HN 0.593 nan 8.250 nan 0.000 0.474 73 Q N 1.624 121.222 119.800 -0.337 0.000 2.576 73 Q HA 0.242 4.586 4.340 0.007 0.000 0.249 73 Q C -1.258 174.625 176.000 -0.195 0.000 1.041 73 Q CA -0.625 55.056 55.803 -0.203 0.000 0.928 73 Q CB 1.049 29.691 28.738 -0.161 0.000 1.302 73 Q HN 0.486 nan 8.270 nan 0.000 0.504 74 E N 0.008 120.130 120.200 -0.130 0.000 2.452 74 E HA 0.364 4.718 4.350 0.007 0.000 0.261 74 E C 0.316 176.843 176.600 -0.121 0.000 0.987 74 E CA 1.783 58.118 56.400 -0.108 0.000 0.926 74 E CB 0.051 29.706 29.700 -0.074 0.000 0.934 74 E HN 0.685 nan 8.360 nan 0.000 0.452 75 G N 3.880 112.614 108.800 -0.110 0.000 2.503 75 G HA2 -0.281 3.683 3.960 0.007 0.000 0.235 75 G HA3 -0.281 3.683 3.960 0.007 0.000 0.235 75 G C 0.122 174.934 174.900 -0.147 0.000 1.179 75 G CA 0.037 45.074 45.100 -0.104 0.000 0.944 75 G HN 0.620 nan 8.290 nan 0.000 0.580 76 N N 1.351 119.956 118.700 -0.160 0.000 2.571 76 N HA 0.345 5.089 4.740 0.007 0.000 0.298 76 N C 0.227 175.573 175.510 -0.274 0.000 1.671 76 N CA 0.713 53.634 53.050 -0.214 0.000 0.900 76 N CB 0.507 38.930 38.487 -0.107 0.000 1.365 76 N HN 0.978 nan 8.380 nan 0.000 0.493 77 T N -1.911 112.438 114.554 -0.342 0.000 2.943 77 T HA 0.525 4.880 4.350 0.007 0.000 0.284 77 T C -0.624 173.712 174.700 -0.607 0.000 1.015 77 T CA -0.244 61.661 62.100 -0.325 0.000 1.042 77 T CB 1.519 70.274 68.868 -0.188 0.000 1.055 77 T HN -0.003 nan 8.240 nan 0.000 0.500 78 Y N -0.363 119.613 120.300 -0.540 0.000 2.512 78 Y HA 0.543 5.096 4.550 0.006 0.000 0.348 78 Y C -0.322 175.327 175.900 -0.419 0.000 0.990 78 Y CA -1.152 56.597 58.100 -0.585 0.000 1.033 78 Y CB 2.215 40.078 38.460 -0.996 0.000 1.259 78 Y HN 0.875 nan 8.280 nan 0.000 0.461 79 D N 1.378 121.761 120.400 -0.027 0.000 2.308 79 D HA 0.606 5.250 4.640 0.007 0.000 0.242 79 D C -1.782 174.598 176.300 0.133 0.000 1.059 79 D CA -0.468 53.562 54.000 0.049 0.000 0.830 79 D CB 1.623 42.441 40.800 0.029 0.000 1.161 79 D HN 0.389 nan 8.370 nan 0.000 0.494 80 V N 4.186 124.219 119.914 0.199 0.000 2.891 80 V HA 0.412 4.536 4.120 0.007 0.000 0.304 80 V C -1.572 174.659 176.094 0.228 0.000 1.171 80 V CA -0.859 61.578 62.300 0.227 0.000 0.943 80 V CB 2.105 34.113 31.823 0.308 0.000 1.037 80 V HN 0.638 nan 8.190 nan 0.000 0.427 81 N N 4.794 123.614 118.700 0.200 0.000 2.472 81 N HA 0.519 5.264 4.740 0.007 0.000 0.277 81 N C -1.427 174.247 175.510 0.274 0.000 1.081 81 N CA 0.025 53.193 53.050 0.197 0.000 0.973 81 N CB 1.393 39.965 38.487 0.142 0.000 1.105 81 N HN 0.782 nan 8.380 nan 0.000 0.470 82 Y N 0.586 120.935 120.300 0.083 0.000 2.243 82 Y HA 0.319 4.873 4.550 0.007 0.000 0.315 82 Y C -0.457 175.438 175.900 -0.007 0.000 1.286 82 Y CA -0.635 57.467 58.100 0.003 0.000 1.230 82 Y CB 0.152 38.599 38.460 -0.022 0.000 1.295 82 Y HN 0.735 nan 8.280 nan 0.000 0.401 83 A N 3.253 125.715 122.820 -0.598 0.000 2.745 83 A HA 0.195 4.520 4.320 0.007 0.000 0.296 83 A C 1.530 179.077 177.584 -0.062 0.000 1.500 83 A CA 2.183 53.957 52.037 -0.439 0.000 0.766 83 A CB -2.049 16.503 19.000 -0.746 0.000 1.030 83 A HN 2.782 nan 8.150 nan 0.000 0.489 84 G N -1.239 107.557 108.800 -0.007 0.000 2.342 84 G HA2 0.180 4.144 3.960 0.007 0.000 0.220 84 G HA3 0.180 4.144 3.960 0.007 0.000 0.220 84 G C -0.791 174.173 174.900 0.106 0.000 1.243 84 G CA -0.197 44.940 45.100 0.061 0.000 1.083 84 G HN 1.120 nan 8.290 nan 0.000 0.500 85 N N 1.235 120.000 118.700 0.108 0.000 2.399 85 N HA 0.601 5.345 4.740 0.007 0.000 0.295 85 N C -0.804 174.793 175.510 0.145 0.000 1.048 85 N CA -0.360 52.761 53.050 0.119 0.000 0.886 85 N CB 1.394 39.930 38.487 0.082 0.000 1.185 85 N HN 0.598 nan 8.380 nan 0.000 0.487 86 N N 0.499 119.308 118.700 0.181 0.000 2.225 86 N HA 0.392 5.136 4.740 0.007 0.000 0.298 86 N C -1.173 174.455 175.510 0.197 0.000 1.076 86 N CA -0.645 52.529 53.050 0.206 0.000 0.792 86 N CB 2.303 40.971 38.487 0.302 0.000 1.498 86 N HN 0.207 nan 8.380 nan 0.000 0.474 87 K N 1.706 122.207 120.400 0.170 0.000 2.579 87 K HA 0.424 4.748 4.320 0.007 0.000 0.250 87 K C -1.464 175.245 176.600 0.182 0.000 0.952 87 K CA -0.626 55.726 56.287 0.109 0.000 0.857 87 K CB 1.187 33.714 32.500 0.046 0.000 1.123 87 K HN 0.562 nan 8.250 nan 0.000 0.433 88 F N 0.278 120.289 119.950 0.102 0.000 2.611 88 F HA 0.790 5.321 4.527 0.007 0.000 0.324 88 F C -0.762 175.127 175.800 0.148 0.000 1.061 88 F CA -1.312 56.746 58.000 0.097 0.000 0.954 88 F CB 1.001 40.048 39.000 0.078 0.000 1.301 88 F HN 0.131 nan 8.300 nan 0.000 0.482 89 V N -0.610 119.529 119.914 0.375 0.000 2.925 89 V HA 0.703 4.827 4.120 0.007 0.000 0.311 89 V C -1.203 175.093 176.094 0.336 0.000 1.104 89 V CA -1.106 61.353 62.300 0.264 0.000 0.954 89 V CB 1.247 33.141 31.823 0.118 0.000 1.022 89 V HN 0.863 nan 8.190 nan 0.000 0.427 90 V N 3.805 123.882 119.914 0.272 0.000 2.313 90 V HA 0.174 4.298 4.120 0.007 0.000 0.252 90 V C 1.550 177.713 176.094 0.115 0.000 1.112 90 V CA 0.632 63.037 62.300 0.174 0.000 0.984 90 V CB -0.211 31.659 31.823 0.078 0.000 1.157 90 V HN 1.084 nan 8.190 nan 0.000 0.493 91 S N 3.276 119.055 115.700 0.132 0.000 2.383 91 S HA -0.114 4.360 4.470 0.007 0.000 0.229 91 S C 0.268 174.985 174.600 0.195 0.000 1.030 91 S CA 1.523 59.803 58.200 0.132 0.000 1.002 91 S CB -0.119 63.154 63.200 0.121 0.000 0.829 91 S HN 0.753 nan 8.310 nan 0.000 0.467 92 Y N -0.454 119.864 120.300 0.031 0.000 2.519 92 Y HA 0.567 5.120 4.550 0.007 0.000 0.336 92 Y C -1.496 174.414 175.900 0.017 0.000 1.089 92 Y CA -1.132 56.987 58.100 0.033 0.000 1.025 92 Y CB 1.058 39.544 38.460 0.042 0.000 1.318 92 Y HN -0.032 nan 8.280 nan 0.000 0.452 93 A N 3.647 126.075 122.820 -0.654 0.000 2.437 93 A HA 0.777 5.102 4.320 0.007 0.000 0.293 93 A C -1.200 176.102 177.584 -0.471 0.000 1.038 93 A CA 0.110 51.872 52.037 -0.459 0.000 0.708 93 A CB 1.101 19.979 19.000 -0.203 0.000 1.251 93 A HN 1.296 nan 8.150 nan 0.000 0.409 94 S N 1.014 116.539 115.700 -0.292 0.000 2.903 94 S HA 0.547 5.021 4.470 0.007 0.000 0.314 94 S C 0.315 174.923 174.600 0.014 0.000 1.177 94 S CA -0.171 58.004 58.200 -0.042 0.000 0.859 94 S CB 0.726 63.935 63.200 0.015 0.000 1.265 94 S HN 0.552 nan 8.310 nan 0.000 0.584 95 E N 0.458 120.701 120.200 0.072 0.000 2.285 95 E HA 0.003 4.357 4.350 0.007 0.000 0.194 95 E C 1.277 177.944 176.600 0.112 0.000 0.997 95 E CA 1.393 57.818 56.400 0.042 0.000 0.845 95 E CB -0.090 29.638 29.700 0.047 0.000 0.782 95 E HN 0.812 nan 8.360 nan 0.000 0.491 96 T N -2.750 111.910 114.554 0.177 0.000 2.985 96 T HA 0.512 4.866 4.350 0.007 0.000 0.254 96 T C 0.342 175.240 174.700 0.330 0.000 1.021 96 T CA 0.006 62.224 62.100 0.196 0.000 0.957 96 T CB 0.829 69.787 68.868 0.150 0.000 1.047 96 T HN 0.081 nan 8.240 nan 0.000 0.511 97 A N 0.425 123.460 122.820 0.359 0.000 2.606 97 A HA 0.791 5.115 4.320 0.007 0.000 0.293 97 A C -2.222 175.370 177.584 0.015 0.000 1.082 97 A CA -0.808 51.407 52.037 0.296 0.000 0.685 97 A CB 1.529 20.701 19.000 0.286 0.000 1.284 97 A HN 0.257 nan 8.150 nan 0.000 0.408 98 L N 1.180 122.303 121.223 -0.168 0.000 2.439 98 L HA 0.643 4.987 4.340 0.007 0.000 0.270 98 L C -1.255 175.557 176.870 -0.097 0.000 0.972 98 L CA 0.029 54.661 54.840 -0.347 0.000 0.836 98 L CB 1.556 43.063 42.059 -0.920 0.000 1.255 98 L HN 0.629 nan 8.230 nan 0.000 0.404 99 I N 5.573 126.174 120.570 0.052 0.000 2.389 99 I HA 0.469 4.643 4.170 0.007 0.000 0.288 99 I C -0.629 175.545 176.117 0.095 0.000 0.999 99 I CA -0.428 60.952 61.300 0.133 0.000 1.129 99 I CB 1.560 39.711 38.000 0.253 0.000 1.288 99 I HN 0.434 nan 8.210 nan 0.000 0.444 100 I N 4.864 125.471 120.570 0.062 0.000 2.474 100 I HA 0.335 4.509 4.170 0.007 0.000 0.294 100 I C -0.196 175.964 176.117 0.072 0.000 1.005 100 I CA -0.285 61.045 61.300 0.051 0.000 1.113 100 I CB 2.072 40.018 38.000 -0.091 0.000 1.289 100 I HN 0.442 nan 8.210 nan 0.000 0.436 101 S N 4.558 120.323 115.700 0.107 0.000 2.449 101 S HA 0.466 4.940 4.470 0.007 0.000 0.310 101 S C -0.689 173.980 174.600 0.116 0.000 1.096 101 S CA -0.638 57.610 58.200 0.080 0.000 1.095 101 S CB 1.201 64.442 63.200 0.068 0.000 1.007 101 S HN 0.631 nan 8.310 nan 0.000 0.474 102 N N 2.308 121.040 118.700 0.053 0.000 2.225 102 N HA 0.530 5.275 4.740 0.007 0.000 0.298 102 N C -1.558 173.948 175.510 -0.005 0.000 1.076 102 N CA -0.535 52.559 53.050 0.074 0.000 0.792 102 N CB 0.931 39.432 38.487 0.022 0.000 1.498 102 N HN 0.501 nan 8.380 nan 0.000 0.474 103 I N 2.411 122.997 120.570 0.027 0.000 2.382 103 I HA 0.307 4.482 4.170 0.007 0.000 0.286 103 I C -0.389 175.722 176.117 -0.010 0.000 1.002 103 I CA -0.797 60.495 61.300 -0.014 0.000 1.135 103 I CB 1.277 39.281 38.000 0.007 0.000 1.288 103 I HN 0.510 nan 8.210 nan 0.000 0.448 104 N N 6.490 125.145 118.700 -0.075 0.000 2.362 104 N HA 0.428 5.172 4.740 0.007 0.000 0.298 104 N C -1.577 173.924 175.510 -0.014 0.000 1.048 104 N CA -0.321 52.705 53.050 -0.040 0.000 0.858 104 N CB 2.443 40.828 38.487 -0.171 0.000 1.218 104 N HN 0.252 nan 8.380 nan 0.000 0.488 105 V N 3.877 123.810 119.914 0.031 0.000 2.349 105 V HA 0.137 4.261 4.120 0.007 0.000 0.284 105 V C -0.028 176.092 176.094 0.044 0.000 1.014 105 V CA -0.879 61.437 62.300 0.027 0.000 0.826 105 V CB 0.967 32.806 31.823 0.026 0.000 1.009 105 V HN 0.788 nan 8.190 nan 0.000 0.431 106 D N 2.646 123.069 120.400 0.039 0.000 2.414 106 D HA 0.018 4.662 4.640 0.007 0.000 0.259 106 D C 1.212 177.529 176.300 0.029 0.000 1.269 106 D CA -0.394 53.632 54.000 0.044 0.000 1.028 106 D CB 0.792 41.619 40.800 0.045 0.000 1.093 106 D HN 0.502 nan 8.370 nan 0.000 0.545 107 E N -0.792 119.421 120.200 0.023 0.000 2.130 107 E HA -0.275 4.079 4.350 0.007 0.000 0.196 107 E C 1.240 177.850 176.600 0.016 0.000 0.998 107 E CA 1.493 57.903 56.400 0.017 0.000 0.806 107 E CB 0.032 29.739 29.700 0.012 0.000 0.738 107 E HN 0.459 nan 8.360 nan 0.000 0.459 108 E N -1.243 118.966 120.200 0.015 0.000 2.481 108 E HA 0.114 4.468 4.350 0.007 0.000 0.195 108 E C 1.007 177.614 176.600 0.011 0.000 1.047 108 E CA 0.680 57.087 56.400 0.012 0.000 0.867 108 E CB 0.488 30.194 29.700 0.011 0.000 0.858 108 E HN 0.423 nan 8.360 nan 0.000 0.513 109 G N 0.882 109.690 108.800 0.013 0.000 2.141 109 G HA2 -0.231 3.734 3.960 0.007 0.000 0.242 109 G HA3 -0.231 3.734 3.960 0.007 0.000 0.242 109 G C -0.564 174.341 174.900 0.008 0.000 0.982 109 G CA -0.015 45.092 45.100 0.011 0.000 0.662 109 G HN 0.196 nan 8.290 nan 0.000 0.527 110 D N 0.559 120.964 120.400 0.008 0.000 2.351 110 D HA 0.395 5.039 4.640 0.007 0.000 0.251 110 D C 0.468 176.766 176.300 -0.003 0.000 1.137 110 D CA 0.277 54.278 54.000 0.003 0.000 0.879 110 D CB 1.331 42.134 40.800 0.005 0.000 1.181 110 D HN 0.390 nan 8.370 nan 0.000 0.448 111 K N 1.153 121.547 120.400 -0.010 0.000 2.185 111 K HA 0.392 4.716 4.320 0.007 0.000 0.269 111 K C -0.973 175.604 176.600 -0.038 0.000 0.987 111 K CA -0.363 55.911 56.287 -0.020 0.000 0.865 111 K CB 0.809 33.299 32.500 -0.016 0.000 1.090 111 K HN 0.223 nan 8.250 nan 0.000 0.450 112 T N 4.837 119.353 114.554 -0.064 0.000 2.881 112 T HA 0.423 4.777 4.350 0.007 0.000 0.290 112 T C -0.467 174.160 174.700 -0.121 0.000 1.000 112 T CA -0.635 61.407 62.100 -0.096 0.000 0.978 112 T CB 0.673 69.460 68.868 -0.136 0.000 0.997 112 T HN 0.437 nan 8.240 nan 0.000 0.443 113 I N 4.130 124.641 120.570 -0.098 0.000 2.428 113 I HA 0.656 4.830 4.170 0.007 0.000 0.296 113 I C 0.177 176.227 176.117 -0.111 0.000 0.985 113 I CA -0.661 60.584 61.300 -0.091 0.000 1.260 113 I CB 1.045 39.009 38.000 -0.060 0.000 1.389 113 I HN 0.552 nan 8.210 nan 0.000 0.484 114 M N 3.216 122.750 119.600 -0.111 0.000 2.569 114 M HA 0.765 5.249 4.480 0.007 0.000 0.279 114 M C -1.016 175.262 176.300 -0.037 0.000 1.253 114 M CA -0.648 54.593 55.300 -0.098 0.000 0.867 114 M CB 2.402 34.886 32.600 -0.192 0.000 1.727 114 M HN 0.553 nan 8.290 nan 0.000 0.467 115 T N -1.464 113.107 114.554 0.029 0.000 2.903 115 T HA 0.941 5.295 4.350 0.007 0.000 0.299 115 T C -0.400 174.459 174.700 0.266 0.000 1.093 115 T CA -0.599 61.578 62.100 0.128 0.000 1.002 115 T CB 2.137 71.055 68.868 0.083 0.000 1.127 115 T HN 1.121 nan 8.240 nan 0.000 0.488 116 G N 0.698 109.651 108.800 0.254 0.000 2.719 116 G HA2 0.577 4.541 3.960 0.007 0.000 0.298 116 G HA3 0.577 4.541 3.960 0.007 0.000 0.298 116 G C -1.976 172.915 174.900 -0.014 0.000 1.411 116 G CA -0.811 44.343 45.100 0.090 0.000 0.991 116 G HN 0.865 nan 8.290 nan 0.000 0.509 117 L N 2.328 123.368 121.223 -0.306 0.000 2.305 117 L HA 0.758 5.103 4.340 0.007 0.000 0.284 117 L C -0.765 176.031 176.870 -0.122 0.000 1.013 117 L CA -0.733 53.943 54.840 -0.274 0.000 0.819 117 L CB 1.007 42.697 42.059 -0.614 0.000 1.227 117 L HN 0.416 nan 8.230 nan 0.000 0.417 118 L N 4.685 125.882 121.223 -0.044 0.000 2.330 118 L HA 0.986 5.331 4.340 0.007 0.000 0.271 118 L C 0.415 177.441 176.870 0.261 0.000 1.013 118 L CA -0.595 54.284 54.840 0.066 0.000 0.816 118 L CB 1.810 43.852 42.059 -0.029 0.000 1.287 118 L HN 0.752 nan 8.230 nan 0.000 0.435 119 G N 0.239 109.278 108.800 0.399 0.000 2.827 119 G HA2 0.372 4.336 3.960 0.007 0.000 0.296 119 G HA3 0.372 4.336 3.960 0.007 0.000 0.296 119 G C -0.387 174.663 174.900 0.250 0.000 1.362 119 G CA -0.395 44.952 45.100 0.410 0.000 0.809 119 G HN 0.363 nan 8.290 nan 0.000 0.522 120 K N -0.239 120.178 120.400 0.029 0.000 2.404 120 K HA 0.343 4.667 4.320 0.007 0.000 0.194 120 K C 0.968 177.540 176.600 -0.046 0.000 1.023 120 K CA 0.742 56.946 56.287 -0.138 0.000 1.094 120 K CB 0.714 33.089 32.500 -0.210 0.000 0.841 120 K HN 0.901 nan 8.250 nan 0.000 0.523 121 G N -0.356 108.456 108.800 0.021 0.000 2.566 121 G HA2 -0.124 3.840 3.960 0.007 0.000 0.138 121 G HA3 -0.124 3.840 3.960 0.007 0.000 0.138 121 G C 0.361 175.283 174.900 0.038 0.000 1.133 121 G CA -0.039 45.074 45.100 0.021 0.000 1.037 121 G HN -0.074 nan 8.290 nan 0.000 0.491 122 T N 0.591 115.160 114.554 0.026 0.000 3.014 122 T HA 0.176 4.530 4.350 0.007 0.000 0.263 122 T C 0.298 175.023 174.700 0.041 0.000 1.078 122 T CA 1.113 63.230 62.100 0.029 0.000 1.135 122 T CB 0.060 68.938 68.868 0.016 0.000 0.895 122 T HN 0.274 nan 8.240 nan 0.000 0.480 123 D N 2.094 122.518 120.400 0.041 0.000 2.563 123 D HA 0.313 4.957 4.640 0.007 0.000 0.222 123 D C -0.238 176.100 176.300 0.063 0.000 1.145 123 D CA -0.158 53.870 54.000 0.047 0.000 1.001 123 D CB -0.058 40.763 40.800 0.035 0.000 1.049 123 D HN 0.404 nan 8.370 nan 0.000 0.515 124 I N 1.383 122.002 120.570 0.081 0.000 2.668 124 I HA -0.081 4.093 4.170 0.007 0.000 0.285 124 I C 1.264 177.424 176.117 0.071 0.000 1.168 124 I CA 0.349 61.704 61.300 0.092 0.000 1.424 124 I CB 0.503 38.579 38.000 0.126 0.000 1.377 124 I HN -0.051 nan 8.210 nan 0.000 0.560 125 E N 5.638 125.880 120.200 0.070 0.000 2.313 125 E HA 0.026 4.381 4.350 0.007 0.000 0.276 125 E C 0.166 176.791 176.600 0.043 0.000 1.031 125 E CA -0.549 55.886 56.400 0.058 0.000 0.857 125 E CB 0.929 30.670 29.700 0.068 0.000 1.040 125 E HN 0.509 nan 8.360 nan 0.000 0.408 126 D N 2.431 122.849 120.400 0.031 0.000 2.133 126 D HA -0.213 4.431 4.640 0.007 0.000 0.195 126 D C 1.536 177.840 176.300 0.007 0.000 0.997 126 D CA 1.534 55.542 54.000 0.014 0.000 0.840 126 D CB 0.075 40.882 40.800 0.012 0.000 0.947 126 D HN 0.501 nan 8.370 nan 0.000 0.452 127 Q N 0.154 119.963 119.800 0.015 0.000 2.170 127 Q HA -0.127 4.217 4.340 0.007 0.000 0.203 127 Q C 1.454 177.450 176.000 -0.008 0.000 0.976 127 Q CA 0.898 56.702 55.803 0.002 0.000 0.858 127 Q CB 0.057 28.804 28.738 0.016 0.000 0.907 127 Q HN 0.287 nan 8.270 nan 0.000 0.433 128 D N 0.781 121.199 120.400 0.029 0.000 2.123 128 D HA -0.095 4.550 4.640 0.007 0.000 0.200 128 D C 1.808 178.132 176.300 0.040 0.000 0.976 128 D CA 0.549 54.579 54.000 0.050 0.000 0.831 128 D CB -0.107 40.758 40.800 0.109 0.000 0.974 128 D HN 0.130 nan 8.370 nan 0.000 0.469 129 L N 0.879 122.112 121.223 0.015 0.000 2.083 129 L HA -0.197 4.147 4.340 0.007 0.000 0.209 129 L C 2.258 179.145 176.870 0.029 0.000 1.083 129 L CA 1.480 56.313 54.840 -0.010 0.000 0.752 129 L CB -0.082 41.919 42.059 -0.096 0.000 0.899 129 L HN -0.051 nan 8.230 nan 0.000 0.433 130 E N 0.652 120.844 120.200 -0.013 0.000 2.051 130 E HA -0.290 4.064 4.350 0.007 0.000 0.192 130 E C 2.060 178.625 176.600 -0.058 0.000 0.991 130 E CA 1.578 57.955 56.400 -0.038 0.000 0.799 130 E CB -0.074 29.600 29.700 -0.044 0.000 0.748 130 E HN 0.101 nan 8.360 nan 0.000 0.449 131 K N -0.339 120.016 120.400 -0.076 0.000 2.103 131 K HA -0.123 4.202 4.320 0.007 0.000 0.207 131 K C 1.949 178.508 176.600 -0.069 0.000 1.048 131 K CA 1.364 57.567 56.287 -0.140 0.000 0.930 131 K CB -0.842 31.473 32.500 -0.309 0.000 0.716 131 K HN 0.264 nan 8.250 nan 0.000 0.444 132 F N 1.335 121.210 119.950 -0.125 0.000 2.102 132 F HA -0.161 4.370 4.527 0.006 0.000 0.298 132 F C 1.533 177.279 175.800 -0.090 0.000 1.105 132 F CA 1.775 59.721 58.000 -0.090 0.000 1.239 132 F CB -0.192 38.754 39.000 -0.090 0.000 0.991 132 F HN -0.050 nan 8.300 nan 0.000 0.474 133 K N 0.162 120.371 120.400 -0.319 0.000 2.097 133 K HA -0.181 4.143 4.320 0.007 0.000 0.206 133 K C 1.994 178.413 176.600 -0.303 0.000 1.049 133 K CA 1.872 57.924 56.287 -0.392 0.000 0.933 133 K CB -0.286 32.106 32.500 -0.180 0.000 0.717 133 K HN 0.439 nan 8.250 nan 0.000 0.442 134 E N 0.334 120.411 120.200 -0.206 0.000 2.072 134 E HA -0.147 4.207 4.350 0.007 0.000 0.191 134 E C 2.021 178.522 176.600 -0.164 0.000 0.985 134 E CA 1.130 57.436 56.400 -0.156 0.000 0.801 134 E CB 0.032 29.660 29.700 -0.120 0.000 0.750 134 E HN 0.028 nan 8.360 nan 0.000 0.452 135 V N 1.218 121.024 119.914 -0.180 0.000 2.427 135 V HA -0.222 3.902 4.120 0.007 0.000 0.248 135 V C 2.256 178.234 176.094 -0.193 0.000 1.051 135 V CA 1.961 64.177 62.300 -0.141 0.000 1.048 135 V CB -0.605 31.171 31.823 -0.078 0.000 0.666 135 V HN 0.330 nan 8.190 nan 0.000 0.456 136 T N -0.356 113.990 114.554 -0.348 0.000 2.708 136 T HA -0.243 4.111 4.350 0.007 0.000 0.266 136 T C 2.061 176.634 174.700 -0.213 0.000 1.037 136 T CA 1.887 63.775 62.100 -0.354 0.000 1.146 136 T CB -0.239 68.273 68.868 -0.593 0.000 0.865 136 T HN 0.397 nan 8.240 nan 0.000 0.435 137 R N 0.844 121.228 120.500 -0.194 0.000 2.081 137 R HA -0.127 4.217 4.340 0.007 0.000 0.235 137 R C 2.425 178.666 176.300 -0.097 0.000 1.131 137 R CA 1.683 57.707 56.100 -0.128 0.000 0.960 137 R CB -0.177 30.055 30.300 -0.113 0.000 0.856 137 R HN 0.263 nan 8.270 nan 0.000 0.436 138 E N 0.602 120.745 120.200 -0.096 0.000 2.153 138 E HA -0.171 4.183 4.350 0.007 0.000 0.194 138 E C 0.863 177.427 176.600 -0.060 0.000 0.988 138 E CA 1.790 58.149 56.400 -0.068 0.000 0.811 138 E CB -0.159 29.504 29.700 -0.061 0.000 0.746 138 E HN 0.467 nan 8.360 nan 0.000 0.466 139 N N -1.052 117.605 118.700 -0.072 0.000 2.461 139 N HA 0.110 4.854 4.740 0.007 0.000 0.188 139 N C 0.587 176.063 175.510 -0.057 0.000 1.134 139 N CA 0.496 53.511 53.050 -0.059 0.000 0.878 139 N CB 0.473 38.922 38.487 -0.063 0.000 0.972 139 N HN 0.312 nan 8.380 nan 0.000 0.456 140 G N 0.667 109.430 108.800 -0.061 0.000 2.143 140 G HA2 -0.268 3.696 3.960 0.007 0.000 0.249 140 G HA3 -0.268 3.696 3.960 0.007 0.000 0.249 140 G C 0.000 174.867 174.900 -0.056 0.000 0.981 140 G CA -0.266 44.802 45.100 -0.053 0.000 0.665 140 G HN 0.246 nan 8.290 nan 0.000 0.528 141 I N 1.549 122.076 120.570 -0.072 0.000 2.365 141 I HA 0.305 4.479 4.170 0.007 0.000 0.291 141 I C -1.878 174.197 176.117 -0.070 0.000 1.004 141 I CA -2.373 58.885 61.300 -0.069 0.000 1.311 141 I CB 1.395 39.345 38.000 -0.083 0.000 1.401 141 I HN -0.144 nan 8.210 nan 0.000 0.491 142 P HA 0.035 nan 4.420 nan 0.000 0.268 142 P C 0.337 177.612 177.300 -0.041 0.000 1.205 142 P CA -0.191 62.885 63.100 -0.040 0.000 0.771 142 P CB 0.574 32.260 31.700 -0.024 0.000 0.858 143 E N 1.895 122.069 120.200 -0.043 0.000 2.331 143 E HA -0.185 4.169 4.350 0.007 0.000 0.199 143 E C 0.942 177.542 176.600 -0.001 0.000 1.008 143 E CA 1.298 57.676 56.400 -0.037 0.000 0.843 143 E CB -0.085 29.592 29.700 -0.038 0.000 0.761 143 E HN 0.546 nan 8.360 nan 0.000 0.507 144 E N 0.084 120.285 120.200 0.002 0.000 2.435 144 E HA 0.017 4.371 4.350 0.007 0.000 0.195 144 E C 0.729 177.346 176.600 0.028 0.000 1.029 144 E CA 0.206 56.617 56.400 0.018 0.000 0.865 144 E CB -0.076 29.631 29.700 0.011 0.000 0.833 144 E HN 0.255 nan 8.360 nan 0.000 0.510 145 N N 0.258 118.970 118.700 0.020 0.000 2.327 145 N HA 0.164 4.909 4.740 0.007 0.000 0.231 145 N C -0.524 175.020 175.510 0.057 0.000 1.130 145 N CA -0.084 52.983 53.050 0.028 0.000 0.845 145 N CB 0.552 39.043 38.487 0.007 0.000 1.073 145 N HN 0.076 nan 8.380 nan 0.000 0.496 146 I N 1.297 121.921 120.570 0.089 0.000 2.392 146 I HA 0.284 4.458 4.170 0.007 0.000 0.295 146 I C -0.306 175.923 176.117 0.187 0.000 0.985 146 I CA -0.750 60.657 61.300 0.178 0.000 1.221 146 I CB 1.822 39.956 38.000 0.223 0.000 1.366 146 I HN -0.261 nan 8.210 nan 0.000 0.467 147 V N 5.343 125.376 119.914 0.198 0.000 2.656 147 V HA 0.287 4.411 4.120 0.007 0.000 0.307 147 V C -0.053 176.070 176.094 0.048 0.000 1.051 147 V CA -0.908 61.460 62.300 0.114 0.000 0.893 147 V CB 2.053 33.907 31.823 0.052 0.000 0.999 147 V HN 0.673 nan 8.190 nan 0.000 0.426 148 N N 4.165 122.828 118.700 -0.062 0.000 2.405 148 N HA 0.179 4.924 4.740 0.007 0.000 0.260 148 N C 0.507 175.856 175.510 -0.269 0.000 1.152 148 N CA -0.158 52.651 53.050 -0.402 0.000 0.948 148 N CB 1.053 39.379 38.487 -0.268 0.000 1.111 148 N HN 0.551 nan 8.380 nan 0.000 0.485 149 I N 3.942 124.314 120.570 -0.329 0.000 2.628 149 I HA -0.132 4.042 4.170 0.007 0.000 0.255 149 I C 1.772 177.894 176.117 0.009 0.000 1.119 149 I CA 0.479 61.695 61.300 -0.140 0.000 1.448 149 I CB -0.594 37.289 38.000 -0.194 0.000 1.133 149 I HN 0.494 nan 8.210 nan 0.000 0.438 150 I N 1.783 122.300 120.570 -0.088 0.000 2.264 150 I HA -0.269 3.906 4.170 0.007 0.000 0.248 150 I C 2.236 178.356 176.117 0.005 0.000 1.111 150 I CA 1.452 62.754 61.300 0.003 0.000 1.382 150 I CB -1.383 36.592 38.000 -0.041 0.000 1.060 150 I HN 0.352 nan 8.210 nan 0.000 0.418 151 E N 1.660 121.834 120.200 -0.042 0.000 2.515 151 E HA -0.125 4.230 4.350 0.007 0.000 0.201 151 E C 1.789 178.397 176.600 0.014 0.000 1.071 151 E CA 0.673 57.060 56.400 -0.022 0.000 0.880 151 E CB -0.244 29.434 29.700 -0.037 0.000 0.828 151 E HN 0.571 nan 8.360 nan 0.000 0.540 152 R N 0.106 120.654 120.500 0.080 0.000 2.476 152 R HA 0.087 4.432 4.340 0.007 0.000 0.276 152 R C -0.055 176.272 176.300 0.045 0.000 0.941 152 R CA -0.080 56.095 56.100 0.125 0.000 1.088 152 R CB 0.455 30.896 30.300 0.235 0.000 1.216 152 R HN 0.031 nan 8.270 nan 0.000 0.533 153 D N 2.433 122.825 120.400 -0.012 0.000 2.498 153 D HA -0.037 4.608 4.640 0.007 0.000 0.229 153 D C -0.221 175.845 176.300 -0.390 0.000 1.188 153 D CA 0.153 53.907 54.000 -0.410 0.000 1.028 153 D CB 0.413 41.175 40.800 -0.064 0.000 1.087 153 D HN 0.194 nan 8.370 nan 0.000 0.510 154 D N 1.221 121.344 120.400 -0.461 0.000 2.463 154 D HA 0.029 4.673 4.640 0.007 0.000 0.224 154 D C 0.130 176.199 176.300 -0.386 0.000 1.174 154 D CA -0.444 53.366 54.000 -0.317 0.000 0.829 154 D CB -0.987 39.687 40.800 -0.210 0.000 0.993 154 D HN 0.065 nan 8.370 nan 0.000 0.497 155 c N 0.987 119.251 118.600 -0.560 0.000 2.422 155 c HA 0.475 5.049 4.570 0.007 0.000 0.364 155 c C -1.837 171.880 174.090 -0.621 0.000 1.251 155 c CA -1.039 54.894 56.329 -0.661 0.000 2.441 155 c CB 0.648 42.633 42.510 -0.875 0.000 2.393 155 c HN 0.242 nan 8.230 nan 0.000 0.606 156 P HA 0.197 nan 4.420 nan 0.000 0.267 156 P C -0.357 176.770 177.300 -0.288 0.000 1.201 156 P CA 0.332 63.161 63.100 -0.450 0.000 0.775 156 P CB 0.319 31.796 31.700 -0.373 0.000 0.854 157 A N 0.000 122.755 122.820 -0.108 0.000 2.254 157 A HA 0.000 4.324 4.320 0.007 0.000 0.244 157 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 157 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486