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 1ttc_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPTGTGESKC PLMVKVLDAV RGSPAINVAM HVFRKAADDT WEPFASGKTS DATA SEQUENCE ESGELHGLTT EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS DATA SEQUENCE GPRRYTIAAL LSPYSYSTTA VVTNPKE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.893 174.900 -0.012 0.000 0.946 1 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 2 P HA 0.395 nan 4.420 nan 0.000 0.206 2 P C 0.529 177.827 177.300 -0.002 0.000 1.093 2 P CA 1.160 64.255 63.100 -0.008 0.000 0.703 2 P CB 0.265 31.959 31.700 -0.011 0.000 0.622 3 T N -4.935 109.617 114.554 -0.002 0.000 2.627 3 T HA 0.446 4.796 4.350 0.000 0.000 0.214 3 T C -0.011 174.692 174.700 0.004 0.000 2.296 3 T CA -0.088 62.015 62.100 0.005 0.000 0.982 3 T CB -0.655 68.222 68.868 0.016 0.000 2.432 3 T HN 0.706 nan 8.240 nan 0.000 0.334 4 G N 0.294 109.103 108.800 0.015 0.000 2.541 4 G HA2 0.103 4.063 3.960 0.000 0.000 0.208 4 G HA3 0.103 4.063 3.960 0.000 0.000 0.208 4 G C -0.584 174.330 174.900 0.024 0.000 1.191 4 G CA 0.229 45.339 45.100 0.016 0.000 1.217 4 G HN 1.562 nan 8.290 nan 0.000 0.566 5 T N 1.497 116.059 114.554 0.013 0.000 3.145 5 T HA 0.630 4.980 4.350 0.000 0.000 0.362 5 T C 0.597 175.283 174.700 -0.024 0.000 1.340 5 T CA 1.070 63.180 62.100 0.017 0.000 1.069 5 T CB 0.420 69.301 68.868 0.021 0.000 1.129 5 T HN 2.514 nan 8.240 nan 0.000 0.585 6 G N 2.922 111.703 108.800 -0.031 0.000 2.858 6 G HA2 0.036 3.996 3.960 0.000 0.000 0.266 6 G HA3 0.036 3.996 3.960 0.000 0.000 0.266 6 G C -0.338 174.496 174.900 -0.111 0.000 1.023 6 G CA -0.151 44.886 45.100 -0.106 0.000 1.172 6 G HN 1.102 nan 8.290 nan 0.000 0.523 7 E N 0.230 120.386 120.200 -0.073 0.000 3.207 7 E HA 0.227 4.577 4.350 0.000 0.000 0.187 7 E C -0.134 176.444 176.600 -0.038 0.000 1.213 7 E CA 0.317 56.673 56.400 -0.074 0.000 0.650 7 E CB -0.964 28.689 29.700 -0.079 0.000 0.766 7 E HN 1.771 nan 8.360 nan 0.000 0.381 8 S N 1.937 117.623 115.700 -0.024 0.000 4.185 8 S HA -0.031 4.439 4.470 0.000 0.000 0.227 8 S C -0.163 174.437 174.600 0.000 0.000 0.942 8 S CA 0.191 58.386 58.200 -0.008 0.000 0.867 8 S CB -0.525 62.668 63.200 -0.012 0.000 0.608 8 S HN 0.503 nan 8.310 nan 0.000 0.716 9 K N 0.587 120.994 120.400 0.012 0.000 2.501 9 K HA 0.479 4.799 4.320 0.000 0.000 0.204 9 K C 0.008 176.625 176.600 0.028 0.000 1.067 9 K CA 0.054 56.353 56.287 0.019 0.000 1.060 9 K CB 0.060 32.578 32.500 0.030 0.000 0.873 9 K HN 0.649 nan 8.250 nan 0.000 0.540 10 C N 2.736 122.051 119.300 0.025 0.000 2.409 10 C HA -0.092 4.368 4.460 0.000 0.000 0.202 10 C C -1.200 173.820 174.990 0.050 0.000 1.295 10 C CA 0.023 59.059 59.018 0.030 0.000 2.660 10 C CB -0.955 26.813 27.740 0.047 0.000 1.634 10 C HN 0.483 nan 8.230 nan 0.000 0.316 11 P HA 0.137 nan 4.420 nan 0.000 0.235 11 P C 0.129 177.505 177.300 0.126 0.000 1.177 11 P CA 0.856 64.045 63.100 0.148 0.000 0.785 11 P CB 0.362 32.222 31.700 0.267 0.000 0.885 12 L N -0.156 121.036 121.223 -0.051 0.000 2.441 12 L HA 0.580 4.920 4.340 0.000 0.000 0.270 12 L C -1.078 175.757 176.870 -0.060 0.000 0.973 12 L CA -0.717 54.068 54.840 -0.092 0.000 0.842 12 L CB 1.861 43.677 42.059 -0.406 0.000 1.239 12 L HN -0.231 nan 8.230 nan 0.000 0.406 13 M N 5.242 124.831 119.600 -0.019 0.000 2.464 13 M HA 0.676 5.156 4.480 0.000 0.000 0.308 13 M C -1.835 174.409 176.300 -0.093 0.000 1.127 13 M CA -0.662 54.607 55.300 -0.053 0.000 0.913 13 M CB 2.221 34.847 32.600 0.043 0.000 1.689 13 M HN 0.411 nan 8.290 nan 0.000 0.445 14 V N 4.049 123.861 119.914 -0.169 0.000 2.588 14 V HA 0.536 4.656 4.120 0.000 0.000 0.304 14 V C -0.728 175.266 176.094 -0.167 0.000 1.042 14 V CA -0.839 61.375 62.300 -0.144 0.000 0.877 14 V CB 2.139 33.881 31.823 -0.135 0.000 0.996 14 V HN 0.826 nan 8.190 nan 0.000 0.425 15 K N 3.168 123.496 120.400 -0.120 0.000 2.345 15 K HA 0.834 5.155 4.320 0.000 0.000 0.255 15 K C -1.749 174.788 176.600 -0.106 0.000 0.934 15 K CA -0.489 55.733 56.287 -0.108 0.000 0.801 15 K CB 2.174 34.635 32.500 -0.065 0.000 1.137 15 K HN 0.499 nan 8.250 nan 0.000 0.424 16 V N 5.327 125.164 119.914 -0.127 0.000 2.588 16 V HA 0.501 4.621 4.120 0.000 0.000 0.304 16 V C -0.601 175.406 176.094 -0.145 0.000 1.042 16 V CA -0.922 61.287 62.300 -0.152 0.000 0.877 16 V CB 1.531 33.218 31.823 -0.227 0.000 0.996 16 V HN 0.688 nan 8.190 nan 0.000 0.425 17 L N 2.896 124.052 121.223 -0.112 0.000 2.341 17 L HA 0.671 5.011 4.340 0.000 0.000 0.267 17 L C -0.940 175.894 176.870 -0.061 0.000 1.009 17 L CA -0.597 54.201 54.840 -0.071 0.000 0.819 17 L CB 2.366 44.414 42.059 -0.018 0.000 1.323 17 L HN 0.588 nan 8.230 nan 0.000 0.425 18 D N 0.993 121.382 120.400 -0.018 0.000 2.303 18 D HA 0.402 5.042 4.640 0.000 0.000 0.236 18 D C 0.270 176.663 176.300 0.156 0.000 1.068 18 D CA -0.363 53.683 54.000 0.077 0.000 0.830 18 D CB 2.324 43.175 40.800 0.086 0.000 1.109 18 D HN 0.605 nan 8.370 nan 0.000 0.496 19 A N 3.264 126.220 122.820 0.226 0.000 2.218 19 A HA 0.086 4.406 4.320 0.000 0.000 0.209 19 A C 1.786 179.486 177.584 0.193 0.000 1.168 19 A CA 0.335 52.483 52.037 0.185 0.000 0.804 19 A CB 0.168 19.275 19.000 0.179 0.000 0.834 19 A HN 0.471 nan 8.150 nan 0.000 0.482 20 V N -0.457 119.625 119.914 0.280 0.000 2.426 20 V HA -0.055 4.065 4.120 0.000 0.000 0.242 20 V C 2.314 178.518 176.094 0.182 0.000 1.036 20 V CA 1.594 64.040 62.300 0.243 0.000 1.044 20 V CB -0.512 31.526 31.823 0.358 0.000 0.688 20 V HN 0.501 nan 8.190 nan 0.000 0.462 21 R N -0.027 120.586 120.500 0.189 0.000 2.290 21 R HA 0.290 4.630 4.340 0.000 0.000 0.197 21 R C 1.276 177.632 176.300 0.094 0.000 0.913 21 R CA 0.624 56.800 56.100 0.127 0.000 1.040 21 R CB 0.455 30.828 30.300 0.122 0.000 0.992 21 R HN 0.535 nan 8.270 nan 0.000 0.500 22 G N 2.213 111.071 108.800 0.096 0.000 2.324 22 G HA2 -0.273 3.687 3.960 0.000 0.000 0.292 22 G HA3 -0.273 3.687 3.960 0.000 0.000 0.292 22 G C -0.183 174.748 174.900 0.052 0.000 1.079 22 G CA 0.535 45.676 45.100 0.068 0.000 1.026 22 G HN 0.438 nan 8.290 nan 0.000 0.506 23 S N -1.288 114.443 115.700 0.051 0.000 2.656 23 S HA 0.886 5.356 4.470 0.000 0.000 0.273 23 S C -3.014 171.594 174.600 0.012 0.000 1.168 23 S CA -1.025 57.194 58.200 0.032 0.000 0.817 23 S CB 2.901 66.124 63.200 0.039 0.000 1.146 23 S HN 0.345 nan 8.310 nan 0.000 0.475 24 P HA 0.337 nan 4.420 nan 0.000 0.269 24 P C -0.837 176.431 177.300 -0.053 0.000 1.209 24 P CA -0.045 63.034 63.100 -0.035 0.000 0.776 24 P CB 0.318 32.003 31.700 -0.026 0.000 0.876 25 A N 4.334 127.067 122.820 -0.145 0.000 2.316 25 A HA 0.455 4.775 4.320 0.000 0.000 0.311 25 A C 0.348 177.822 177.584 -0.184 0.000 1.339 25 A CA -0.631 51.229 52.037 -0.295 0.000 0.960 25 A CB -0.767 17.828 19.000 -0.676 0.000 1.152 25 A HN 0.451 nan 8.150 nan 0.000 0.547 26 I N 1.844 122.406 120.570 -0.013 0.000 2.488 26 I HA 0.260 4.430 4.170 0.000 0.000 0.299 26 I C 0.888 177.022 176.117 0.027 0.000 0.984 26 I CA -0.442 60.856 61.300 -0.003 0.000 1.250 26 I CB 0.923 38.934 38.000 0.017 0.000 1.389 26 I HN 0.738 nan 8.210 nan 0.000 0.488 27 N N 2.513 121.202 118.700 -0.018 0.000 2.747 27 N HA -0.146 4.594 4.740 0.000 0.000 0.249 27 N C -0.988 174.510 175.510 -0.019 0.000 1.107 27 N CA 0.359 53.400 53.050 -0.016 0.000 0.707 27 N CB -0.816 37.672 38.487 0.002 0.000 1.054 27 N HN 0.323 nan 8.380 nan 0.000 0.555 28 V N 0.424 120.293 119.914 -0.075 0.000 2.406 28 V HA 0.680 4.800 4.120 0.000 0.000 0.272 28 V C 1.107 177.128 176.094 -0.122 0.000 1.043 28 V CA -0.403 61.830 62.300 -0.110 0.000 0.915 28 V CB 1.177 32.857 31.823 -0.238 0.000 0.988 28 V HN 0.405 nan 8.190 nan 0.000 0.466 29 A N 7.376 130.134 122.820 -0.105 0.000 2.340 29 A HA 0.904 5.225 4.320 0.000 0.000 0.268 29 A C -0.166 177.309 177.584 -0.183 0.000 1.100 29 A CA -0.404 51.544 52.037 -0.148 0.000 0.803 29 A CB 0.586 19.520 19.000 -0.110 0.000 1.043 29 A HN 1.130 nan 8.150 nan 0.000 0.488 30 M N 1.848 121.277 119.600 -0.285 0.000 2.471 30 M HA 0.515 4.995 4.480 0.000 0.000 0.284 30 M C -2.052 173.979 176.300 -0.449 0.000 1.203 30 M CA -0.577 54.564 55.300 -0.265 0.000 0.915 30 M CB 1.942 34.435 32.600 -0.178 0.000 1.734 30 M HN 0.655 nan 8.290 nan 0.000 0.485 31 H N 1.505 120.485 119.070 -0.151 0.000 2.538 31 H HA 0.739 5.295 4.556 0.000 0.000 0.353 31 H C -1.235 173.843 175.328 -0.416 0.000 1.109 31 H CA -0.588 55.270 56.048 -0.316 0.000 1.192 31 H CB 2.683 32.247 29.762 -0.331 0.000 1.555 31 H HN 0.631 nan 8.280 nan 0.000 0.518 32 V N 4.629 124.329 119.914 -0.357 0.000 2.495 32 V HA 0.383 4.503 4.120 0.000 0.000 0.298 32 V C -0.567 175.310 176.094 -0.362 0.000 1.031 32 V CA -0.625 61.567 62.300 -0.179 0.000 0.871 32 V CB 1.094 32.980 31.823 0.105 0.000 0.988 32 V HN 0.469 nan 8.190 nan 0.000 0.432 33 F N 2.575 122.618 119.950 0.156 0.000 2.577 33 F HA 0.725 5.252 4.527 0.001 0.000 0.318 33 F C 0.130 176.052 175.800 0.203 0.000 1.065 33 F CA -0.829 57.291 58.000 0.200 0.000 0.929 33 F CB 1.987 41.060 39.000 0.120 0.000 1.237 33 F HN 0.276 nan 8.300 nan 0.000 0.468 34 R N 1.783 122.509 120.500 0.376 0.000 2.561 34 R HA 0.362 4.702 4.340 0.000 0.000 0.297 34 R C -1.019 175.279 176.300 -0.004 0.000 0.969 34 R CA -0.923 55.134 56.100 -0.071 0.000 0.879 34 R CB 1.737 31.802 30.300 -0.391 0.000 1.178 34 R HN 0.722 nan 8.270 nan 0.000 0.445 35 K N 2.436 122.660 120.400 -0.293 0.000 2.379 35 K HA 0.259 4.579 4.320 0.000 0.000 0.284 35 K C -0.651 175.725 176.600 -0.373 0.000 1.044 35 K CA 0.007 55.925 56.287 -0.614 0.000 0.974 35 K CB 1.038 33.037 32.500 -0.835 0.000 0.962 35 K HN 0.637 nan 8.250 nan 0.000 0.474 36 A N 3.205 125.837 122.820 -0.313 0.000 2.263 36 A HA 0.594 4.914 4.320 0.000 0.000 0.318 36 A C 1.076 178.544 177.584 -0.193 0.000 1.111 36 A CA 0.120 52.040 52.037 -0.195 0.000 0.901 36 A CB 0.668 19.597 19.000 -0.118 0.000 1.280 36 A HN 0.875 nan 8.150 nan 0.000 0.503 37 A N 0.504 123.244 122.820 -0.133 0.000 1.896 37 A HA -0.263 4.057 4.320 0.000 0.000 0.220 37 A C 1.383 178.893 177.584 -0.123 0.000 1.206 37 A CA 2.459 54.429 52.037 -0.113 0.000 0.647 37 A CB -1.078 17.875 19.000 -0.078 0.000 0.828 37 A HN 0.880 nan 8.150 nan 0.000 0.455 38 D N -1.671 118.658 120.400 -0.119 0.000 2.392 38 D HA -0.097 4.543 4.640 0.000 0.000 0.228 38 D C 0.597 176.803 176.300 -0.157 0.000 1.003 38 D CA 1.035 54.966 54.000 -0.115 0.000 0.917 38 D CB -0.457 40.291 40.800 -0.087 0.000 0.890 38 D HN 0.582 nan 8.370 nan 0.000 0.532 39 D N -0.102 120.164 120.400 -0.223 0.000 2.911 39 D HA -0.172 4.468 4.640 0.000 0.000 0.199 39 D C -0.065 175.979 176.300 -0.426 0.000 1.041 39 D CA 1.457 55.268 54.000 -0.315 0.000 1.013 39 D CB -1.370 39.295 40.800 -0.224 0.000 1.093 39 D HN 0.501 nan 8.370 nan 0.000 0.431 40 T N -2.484 111.875 114.554 -0.324 0.000 2.816 40 T HA 0.440 4.790 4.350 0.000 0.000 0.282 40 T C 0.200 174.666 174.700 -0.391 0.000 0.993 40 T CA -0.439 61.488 62.100 -0.288 0.000 0.994 40 T CB 0.780 69.579 68.868 -0.114 0.000 1.025 40 T HN 0.220 nan 8.240 nan 0.000 0.529 41 W N 1.014 122.251 121.300 -0.105 0.000 2.308 41 W HA 0.409 5.069 4.660 0.000 0.000 0.311 41 W C 0.543 177.083 176.519 0.035 0.000 1.088 41 W CA -0.715 56.574 57.345 -0.094 0.000 1.309 41 W CB 0.610 29.884 29.460 -0.309 0.000 1.229 41 W HN 0.787 nan 8.180 nan 0.000 0.427 42 E N 5.332 125.733 120.200 0.336 0.000 2.259 42 E HA 0.264 4.614 4.350 0.000 0.000 0.281 42 E C -2.162 174.711 176.600 0.456 0.000 1.027 42 E CA -2.265 54.321 56.400 0.309 0.000 0.838 42 E CB 1.065 30.868 29.700 0.172 0.000 1.066 42 E HN 0.024 nan 8.360 nan 0.000 0.401 43 P HA -0.030 nan 4.420 nan 0.000 0.265 43 P C -1.058 176.371 177.300 0.216 0.000 1.193 43 P CA 0.430 63.661 63.100 0.218 0.000 0.765 43 P CB 0.320 32.100 31.700 0.134 0.000 0.823 44 F N 3.133 123.058 119.950 -0.042 0.000 2.577 44 F HA 0.595 5.122 4.527 0.000 0.000 0.282 44 F C -0.035 175.752 175.800 -0.023 0.000 0.957 44 F CA 0.488 58.501 58.000 0.021 0.000 1.168 44 F CB 0.472 39.546 39.000 0.124 0.000 0.958 44 F HN 0.383 nan 8.300 nan 0.000 0.702 45 A N -0.199 122.579 122.820 -0.069 0.000 2.586 45 A HA 0.683 5.003 4.320 0.000 0.000 0.291 45 A C -1.121 176.397 177.584 -0.109 0.000 1.062 45 A CA 0.092 52.037 52.037 -0.153 0.000 0.666 45 A CB 0.644 19.543 19.000 -0.168 0.000 1.281 45 A HN 0.665 nan 8.150 nan 0.000 0.421 46 S N -0.896 114.724 115.700 -0.132 0.000 2.595 46 S HA 0.946 5.416 4.470 0.000 0.000 0.270 46 S C -0.291 174.191 174.600 -0.196 0.000 1.145 46 S CA 0.257 58.336 58.200 -0.203 0.000 0.825 46 S CB 0.945 64.003 63.200 -0.237 0.000 1.107 46 S HN 2.785 nan 8.310 nan 0.000 0.461 47 G N 0.372 109.023 108.800 -0.249 0.000 2.340 47 G HA2 0.609 4.570 3.960 0.000 0.000 0.299 47 G HA3 0.609 4.570 3.960 0.000 0.000 0.299 47 G C -2.270 172.513 174.900 -0.194 0.000 1.291 47 G CA -0.483 44.508 45.100 -0.182 0.000 0.841 47 G HN 1.136 nan 8.290 nan 0.000 0.500 48 K N -1.094 119.220 120.400 -0.144 0.000 2.469 48 K HA 0.721 5.041 4.320 0.000 0.000 0.254 48 K C -0.113 176.417 176.600 -0.116 0.000 0.939 48 K CA -0.573 55.637 56.287 -0.129 0.000 0.812 48 K CB 1.951 34.390 32.500 -0.102 0.000 1.301 48 K HN 0.863 nan 8.250 nan 0.000 0.433 49 T N -0.353 114.127 114.554 -0.122 0.000 2.926 49 T HA 0.105 4.455 4.350 0.000 0.000 0.307 49 T C 0.718 175.371 174.700 -0.079 0.000 1.059 49 T CA -0.289 61.739 62.100 -0.119 0.000 1.122 49 T CB 0.723 69.505 68.868 -0.144 0.000 0.972 49 T HN 0.728 nan 8.240 nan 0.000 0.545 50 S N 1.717 117.378 115.700 -0.065 0.000 2.640 50 S HA 0.209 4.679 4.470 0.000 0.000 0.262 50 S C 1.070 175.655 174.600 -0.025 0.000 1.232 50 S CA -0.695 57.486 58.200 -0.030 0.000 0.988 50 S CB 0.252 63.452 63.200 -0.001 0.000 1.034 50 S HN 0.810 nan 8.310 nan 0.000 0.569 51 E N 0.292 120.486 120.200 -0.010 0.000 2.338 51 E HA -0.074 4.276 4.350 0.000 0.000 0.197 51 E C 1.413 178.009 176.600 -0.006 0.000 1.007 51 E CA 1.029 57.425 56.400 -0.007 0.000 0.849 51 E CB -0.119 29.580 29.700 -0.002 0.000 0.774 51 E HN 0.743 nan 8.360 nan 0.000 0.506 52 S N -1.450 114.249 115.700 -0.002 0.000 2.557 52 S HA 0.242 4.713 4.470 0.000 0.000 0.223 52 S C 1.351 175.939 174.600 -0.019 0.000 0.969 52 S CA 0.204 58.404 58.200 0.001 0.000 0.927 52 S CB 0.774 63.988 63.200 0.022 0.000 0.806 52 S HN 0.275 nan 8.310 nan 0.000 0.489 53 G N 0.763 109.535 108.800 -0.045 0.000 2.148 53 G HA2 -0.232 3.728 3.960 0.000 0.000 0.254 53 G HA3 -0.232 3.728 3.960 0.000 0.000 0.254 53 G C -0.311 174.522 174.900 -0.113 0.000 0.981 53 G CA 0.277 45.326 45.100 -0.086 0.000 0.670 53 G HN 0.641 nan 8.290 nan 0.000 0.528 54 E N -0.810 119.324 120.200 -0.110 0.000 2.235 54 E HA 0.756 5.106 4.350 0.000 0.000 0.265 54 E C -0.515 175.894 176.600 -0.318 0.000 0.940 54 E CA -0.926 55.337 56.400 -0.228 0.000 0.819 54 E CB 2.345 31.934 29.700 -0.184 0.000 1.206 54 E HN 0.136 nan 8.360 nan 0.000 0.409 55 L N 2.693 123.611 121.223 -0.508 0.000 2.406 55 L HA 0.398 4.738 4.340 0.000 0.000 0.270 55 L C -1.453 175.076 176.870 -0.569 0.000 0.982 55 L CA -0.431 54.162 54.840 -0.411 0.000 0.843 55 L CB 0.816 42.723 42.059 -0.253 0.000 1.225 55 L HN 0.710 nan 8.230 nan 0.000 0.412 56 H N 1.801 120.832 119.070 -0.065 0.000 2.864 56 H HA 0.627 5.183 4.556 0.000 0.000 0.354 56 H C 0.664 175.951 175.328 -0.069 0.000 1.208 56 H CA -0.163 55.847 56.048 -0.062 0.000 1.191 56 H CB 1.684 31.417 29.762 -0.048 0.000 1.889 56 H HN 0.652 nan 8.280 nan 0.000 0.574 57 G N 0.225 109.068 108.800 0.071 0.000 2.221 57 G HA2 -0.270 3.690 3.960 0.000 0.000 0.265 57 G HA3 -0.270 3.690 3.960 0.000 0.000 0.265 57 G C 0.562 175.429 174.900 -0.055 0.000 1.041 57 G CA 0.627 45.726 45.100 -0.001 0.000 0.807 57 G HN 0.509 nan 8.290 nan 0.000 0.502 58 L N -1.331 119.843 121.223 -0.082 0.000 2.072 58 L HA 0.230 4.570 4.340 0.000 0.000 0.205 58 L C 1.773 178.545 176.870 -0.163 0.000 1.079 58 L CA 1.912 56.678 54.840 -0.123 0.000 0.752 58 L CB 0.018 42.003 42.059 -0.123 0.000 0.906 58 L HN 0.461 nan 8.230 nan 0.000 0.436 59 T N -2.219 112.249 114.554 -0.144 0.000 2.681 59 T HA 0.444 4.795 4.350 0.000 0.000 0.296 59 T C -0.841 173.828 174.700 -0.052 0.000 1.157 59 T CA -0.252 61.772 62.100 -0.126 0.000 1.025 59 T CB 1.689 70.510 68.868 -0.079 0.000 1.441 59 T HN 0.191 nan 8.240 nan 0.000 0.504 60 T N -0.662 113.905 114.554 0.022 0.000 2.930 60 T HA 0.547 4.897 4.350 0.000 0.000 0.290 60 T C 0.803 175.598 174.700 0.158 0.000 1.052 60 T CA -0.746 61.393 62.100 0.065 0.000 1.017 60 T CB 1.657 70.553 68.868 0.048 0.000 1.137 60 T HN 0.571 nan 8.240 nan 0.000 0.511 61 E N 0.352 120.641 120.200 0.150 0.000 2.150 61 E HA -0.119 4.231 4.350 0.000 0.000 0.193 61 E C 1.687 178.399 176.600 0.186 0.000 0.985 61 E CA 0.945 57.461 56.400 0.194 0.000 0.814 61 E CB 0.050 29.831 29.700 0.135 0.000 0.752 61 E HN 0.612 nan 8.360 nan 0.000 0.466 62 E N 1.013 121.298 120.200 0.141 0.000 2.106 62 E HA -0.143 4.207 4.350 0.000 0.000 0.192 62 E C 1.888 178.584 176.600 0.161 0.000 0.984 62 E CA 0.661 57.135 56.400 0.124 0.000 0.806 62 E CB -0.138 29.614 29.700 0.086 0.000 0.750 62 E HN 0.391 nan 8.360 nan 0.000 0.458 63 E N -0.570 119.753 120.200 0.204 0.000 2.107 63 E HA -0.101 4.249 4.350 0.000 0.000 0.191 63 E C -0.004 176.870 176.600 0.456 0.000 0.982 63 E CA -0.014 56.553 56.400 0.278 0.000 0.809 63 E CB 0.061 29.898 29.700 0.228 0.000 0.756 63 E HN 0.016 nan 8.360 nan 0.000 0.459 64 F N 3.089 123.187 119.950 0.247 0.000 2.652 64 F HA 0.107 4.634 4.527 0.000 0.000 0.352 64 F C 0.081 175.964 175.800 0.138 0.000 1.259 64 F CA -0.943 57.176 58.000 0.198 0.000 1.249 64 F CB -0.396 38.675 39.000 0.118 0.000 1.628 64 F HN -0.236 nan 8.300 nan 0.000 0.654 65 V N 1.081 121.046 119.914 0.084 0.000 3.262 65 V HA 0.423 4.544 4.120 0.000 0.000 0.313 65 V C 0.376 176.403 176.094 -0.112 0.000 1.070 65 V CA -1.130 61.160 62.300 -0.017 0.000 1.049 65 V CB 0.851 32.704 31.823 0.051 0.000 1.157 65 V HN 0.431 nan 8.190 nan 0.000 0.454 66 E N 0.845 120.994 120.200 -0.085 0.000 2.465 66 E HA 0.472 4.822 4.350 0.000 0.000 0.260 66 E C 0.281 176.839 176.600 -0.071 0.000 0.980 66 E CA 1.056 57.410 56.400 -0.076 0.000 0.927 66 E CB 0.534 30.209 29.700 -0.042 0.000 0.934 66 E HN 1.149 nan 8.360 nan 0.000 0.459 67 G N 2.257 111.013 108.800 -0.073 0.000 2.342 67 G HA2 0.316 4.277 3.960 0.000 0.000 0.297 67 G HA3 0.316 4.277 3.960 0.000 0.000 0.297 67 G C -1.406 173.330 174.900 -0.272 0.000 1.313 67 G CA -0.986 43.970 45.100 -0.240 0.000 0.830 67 G HN 0.393 nan 8.290 nan 0.000 0.506 68 I N 0.724 121.049 120.570 -0.408 0.000 2.354 68 I HA 0.478 4.648 4.170 0.000 0.000 0.292 68 I C -0.977 174.916 176.117 -0.374 0.000 0.989 68 I CA -0.661 60.486 61.300 -0.256 0.000 1.188 68 I CB 1.409 39.335 38.000 -0.123 0.000 1.342 68 I HN 0.388 nan 8.210 nan 0.000 0.457 69 Y N 4.805 124.905 120.300 -0.334 0.000 2.509 69 Y HA 0.530 5.080 4.550 0.000 0.000 0.341 69 Y C -0.080 175.666 175.900 -0.258 0.000 1.038 69 Y CA -0.919 56.990 58.100 -0.318 0.000 1.089 69 Y CB 1.835 39.885 38.460 -0.683 0.000 1.241 69 Y HN 0.370 nan 8.280 nan 0.000 0.468 70 K N 1.742 122.126 120.400 -0.028 0.000 2.463 70 K HA 0.697 5.017 4.320 0.000 0.000 0.255 70 K C -2.114 174.503 176.600 0.028 0.000 0.942 70 K CA -0.580 55.595 56.287 -0.186 0.000 0.814 70 K CB 1.359 33.293 32.500 -0.943 0.000 1.122 70 K HN 0.537 nan 8.250 nan 0.000 0.425 71 V N 3.834 123.798 119.914 0.084 0.000 2.347 71 V HA 0.282 4.402 4.120 0.000 0.000 0.280 71 V C -0.475 175.630 176.094 0.017 0.000 1.021 71 V CA -0.624 61.722 62.300 0.077 0.000 0.847 71 V CB 1.195 33.083 31.823 0.108 0.000 0.990 71 V HN 0.822 nan 8.190 nan 0.000 0.444 72 E N 4.940 125.147 120.200 0.012 0.000 2.114 72 E HA 0.519 4.869 4.350 0.000 0.000 0.266 72 E C -1.054 175.506 176.600 -0.066 0.000 0.896 72 E CA -0.523 55.837 56.400 -0.067 0.000 0.750 72 E CB 1.165 30.815 29.700 -0.084 0.000 1.121 72 E HN 0.655 nan 8.360 nan 0.000 0.413 73 I N 4.082 124.605 120.570 -0.078 0.000 2.315 73 I HA 0.142 4.312 4.170 0.000 0.000 0.291 73 I C -0.334 175.765 176.117 -0.029 0.000 1.006 73 I CA -0.762 60.487 61.300 -0.084 0.000 1.265 73 I CB 1.130 39.048 38.000 -0.136 0.000 1.387 73 I HN 0.418 nan 8.210 nan 0.000 0.475 74 D N 5.643 126.031 120.400 -0.020 0.000 2.545 74 D HA 0.005 4.645 4.640 0.000 0.000 0.227 74 D C 1.588 177.912 176.300 0.042 0.000 1.150 74 D CA 0.039 54.064 54.000 0.042 0.000 1.046 74 D CB 0.424 41.248 40.800 0.042 0.000 1.098 74 D HN 0.644 nan 8.370 nan 0.000 0.502 75 T N -1.779 112.811 114.554 0.061 0.000 2.951 75 T HA -0.161 4.189 4.350 0.000 0.000 0.268 75 T C 1.694 176.531 174.700 0.228 0.000 1.073 75 T CA 0.516 62.671 62.100 0.091 0.000 1.134 75 T CB 0.228 69.169 68.868 0.122 0.000 0.884 75 T HN 0.172 nan 8.240 nan 0.000 0.479 76 K N 1.474 122.002 120.400 0.213 0.000 2.032 76 K HA -0.155 4.165 4.320 0.000 0.000 0.209 76 K C 2.702 179.406 176.600 0.173 0.000 1.048 76 K CA 1.795 58.210 56.287 0.214 0.000 0.927 76 K CB -0.358 32.220 32.500 0.131 0.000 0.712 76 K HN 0.592 nan 8.250 nan 0.000 0.441 77 S N -0.208 115.562 115.700 0.116 0.000 2.368 77 S HA -0.215 4.255 4.470 0.000 0.000 0.225 77 S C 2.001 176.625 174.600 0.040 0.000 1.030 77 S CA 1.051 59.294 58.200 0.071 0.000 0.999 77 S CB -0.841 62.391 63.200 0.053 0.000 0.844 77 S HN 0.463 nan 8.310 nan 0.000 0.459 78 Y N 1.465 121.706 120.300 -0.099 0.000 2.097 78 Y HA -0.168 4.382 4.550 0.000 0.000 0.282 78 Y C 2.018 177.779 175.900 -0.231 0.000 1.152 78 Y CA 1.554 59.505 58.100 -0.248 0.000 1.136 78 Y CB -0.745 37.449 38.460 -0.444 0.000 0.975 78 Y HN 0.303 nan 8.280 nan 0.000 0.498 79 W N 0.457 121.748 121.300 -0.014 0.000 2.388 79 W HA -0.070 4.590 4.660 0.000 0.000 0.294 79 W C 2.393 178.865 176.519 -0.079 0.000 1.212 79 W CA 1.161 58.471 57.345 -0.058 0.000 1.271 79 W CB -0.260 29.239 29.460 0.065 0.000 1.126 79 W HN -0.116 nan 8.180 nan 0.000 0.535 80 K N 0.276 120.767 120.400 0.151 0.000 2.147 80 K HA -0.111 4.209 4.320 0.000 0.000 0.205 80 K C 2.224 178.830 176.600 0.011 0.000 1.049 80 K CA 1.318 57.652 56.287 0.078 0.000 0.936 80 K CB -0.447 32.091 32.500 0.063 0.000 0.722 80 K HN 0.118 nan 8.250 nan 0.000 0.446 81 A N 0.573 123.358 122.820 -0.059 0.000 1.969 81 A HA -0.101 4.219 4.320 0.000 0.000 0.218 81 A C 1.642 179.165 177.584 -0.103 0.000 1.169 81 A CA 1.241 53.218 52.037 -0.100 0.000 0.635 81 A CB -0.136 18.762 19.000 -0.170 0.000 0.810 81 A HN 0.115 nan 8.150 nan 0.000 0.445 82 L N -0.981 120.175 121.223 -0.112 0.000 2.611 82 L HA 0.301 4.642 4.340 0.000 0.000 0.229 82 L C 1.540 178.429 176.870 0.032 0.000 1.137 82 L CA 0.853 55.660 54.840 -0.055 0.000 0.901 82 L CB -0.435 41.574 42.059 -0.084 0.000 1.098 82 L HN 0.555 nan 8.230 nan 0.000 0.456 83 G N 0.336 109.159 108.800 0.039 0.000 2.176 83 G HA2 -0.282 3.678 3.960 0.000 0.000 0.252 83 G HA3 -0.282 3.678 3.960 0.000 0.000 0.252 83 G C 0.183 175.129 174.900 0.077 0.000 1.024 83 G CA 0.286 45.417 45.100 0.051 0.000 0.755 83 G HN 0.312 nan 8.290 nan 0.000 0.507 84 I N 0.248 120.892 120.570 0.122 0.000 2.474 84 I HA 0.453 4.623 4.170 0.000 0.000 0.294 84 I C 0.486 176.667 176.117 0.106 0.000 1.005 84 I CA -0.805 60.566 61.300 0.118 0.000 1.113 84 I CB 2.199 40.288 38.000 0.147 0.000 1.289 84 I HN 0.067 nan 8.210 nan 0.000 0.436 85 S N 7.529 123.263 115.700 0.058 0.000 2.411 85 S HA 0.352 4.822 4.470 0.000 0.000 0.304 85 S C -1.987 172.575 174.600 -0.064 0.000 1.098 85 S CA -1.186 57.033 58.200 0.031 0.000 1.068 85 S CB 0.033 63.264 63.200 0.052 0.000 1.032 85 S HN 0.381 nan 8.310 nan 0.000 0.511 86 P HA 0.238 nan 4.420 nan 0.000 0.281 86 P C 0.347 177.423 177.300 -0.373 0.000 1.264 86 P CA -0.651 62.273 63.100 -0.294 0.000 0.824 86 P CB 0.808 32.489 31.700 -0.031 0.000 1.092 87 F N 0.845 120.335 119.950 -0.766 0.000 2.220 87 F HA 0.082 4.609 4.527 0.000 0.000 0.290 87 F C 0.992 176.505 175.800 -0.479 0.000 1.080 87 F CA 0.765 58.317 58.000 -0.747 0.000 1.318 87 F CB -0.651 37.743 39.000 -1.010 0.000 1.063 87 F HN 0.308 nan 8.300 nan 0.000 0.498 88 H N 0.644 119.640 119.070 -0.122 0.000 2.562 88 H HA 0.132 4.689 4.556 0.000 0.000 0.352 88 H C 1.212 176.445 175.328 -0.158 0.000 1.125 88 H CA 0.014 55.975 56.048 -0.145 0.000 1.379 88 H CB 0.671 30.515 29.762 0.136 0.000 1.464 88 H HN 0.080 nan 8.280 nan 0.000 0.563 89 E N 1.518 121.632 120.200 -0.143 0.000 2.152 89 E HA -0.061 4.289 4.350 0.000 0.000 0.192 89 E C 0.342 176.928 176.600 -0.024 0.000 0.983 89 E CA 1.057 57.375 56.400 -0.137 0.000 0.818 89 E CB 0.215 29.782 29.700 -0.222 0.000 0.758 89 E HN 0.792 nan 8.360 nan 0.000 0.467 90 H N -3.515 115.595 119.070 0.067 0.000 2.876 90 H HA 0.602 5.158 4.556 0.000 0.000 0.284 90 H C -1.454 173.822 175.328 -0.087 0.000 1.445 90 H CA -0.768 55.283 56.048 0.005 0.000 1.141 90 H CB 0.756 30.517 29.762 -0.003 0.000 1.816 90 H HN -0.068 nan 8.280 nan 0.000 0.511 91 A N 0.914 123.748 122.820 0.023 0.000 2.342 91 A HA 0.544 4.864 4.320 0.000 0.000 0.323 91 A C -0.695 176.873 177.584 -0.027 0.000 1.125 91 A CA -0.674 51.152 52.037 -0.352 0.000 0.785 91 A CB 1.472 19.886 19.000 -0.977 0.000 1.221 91 A HN 0.607 nan 8.150 nan 0.000 0.463 92 E N 0.754 120.996 120.200 0.071 0.000 2.238 92 E HA 0.568 4.919 4.350 0.000 0.000 0.267 92 E C -1.488 175.178 176.600 0.110 0.000 0.887 92 E CA -0.822 55.630 56.400 0.086 0.000 0.769 92 E CB 2.565 32.335 29.700 0.117 0.000 1.187 92 E HN 0.345 nan 8.360 nan 0.000 0.416 93 V N 2.847 122.823 119.914 0.103 0.000 2.443 93 V HA 0.310 4.430 4.120 0.000 0.000 0.293 93 V C -0.641 175.601 176.094 0.247 0.000 1.021 93 V CA -0.790 61.615 62.300 0.175 0.000 0.848 93 V CB 1.664 33.576 31.823 0.149 0.000 0.998 93 V HN 0.406 nan 8.190 nan 0.000 0.424 94 V N 6.663 126.732 119.914 0.258 0.000 2.448 94 V HA 0.743 4.863 4.120 0.000 0.000 0.295 94 V C -0.533 175.786 176.094 0.374 0.000 1.025 94 V CA -0.493 61.953 62.300 0.244 0.000 0.859 94 V CB 1.255 33.180 31.823 0.171 0.000 0.988 94 V HN 0.829 nan 8.190 nan 0.000 0.431 95 F N 1.215 121.252 119.950 0.145 0.000 2.686 95 F HA 0.778 5.305 4.527 0.000 0.000 0.311 95 F C -0.502 175.381 175.800 0.138 0.000 1.128 95 F CA -0.938 57.135 58.000 0.123 0.000 0.946 95 F CB 1.495 40.549 39.000 0.091 0.000 1.336 95 F HN 0.208 nan 8.300 nan 0.000 0.457 96 T N 1.953 116.641 114.554 0.223 0.000 2.799 96 T HA 0.760 5.110 4.350 0.000 0.000 0.286 96 T C -0.199 174.612 174.700 0.184 0.000 0.973 96 T CA -0.127 62.034 62.100 0.103 0.000 1.035 96 T CB 1.104 70.029 68.868 0.096 0.000 0.932 96 T HN 0.927 nan 8.240 nan 0.000 0.469 97 A N 3.638 126.478 122.820 0.032 0.000 2.330 97 A HA 0.820 5.140 4.320 0.000 0.000 0.329 97 A C 0.770 178.360 177.584 0.010 0.000 1.135 97 A CA -0.555 51.455 52.037 -0.046 0.000 0.817 97 A CB 0.566 19.233 19.000 -0.556 0.000 1.269 97 A HN 0.869 nan 8.150 nan 0.000 0.469 98 N N 0.086 118.872 118.700 0.142 0.000 3.935 98 N HA -0.282 4.458 4.740 0.000 0.000 0.231 98 N C 0.526 176.101 175.510 0.108 0.000 0.216 98 N CA 1.903 55.018 53.050 0.109 0.000 3.198 98 N CB -1.236 37.229 38.487 -0.037 0.000 1.320 98 N HN 0.915 nan 8.380 nan 0.000 0.289 99 D N -1.784 118.656 120.400 0.066 0.000 4.173 99 D HA -0.201 4.440 4.640 0.000 0.000 0.206 99 D C 1.034 177.358 176.300 0.039 0.000 1.143 99 D CA 2.463 56.497 54.000 0.057 0.000 2.351 99 D CB -1.472 39.378 40.800 0.082 0.000 1.180 99 D HN 0.413 nan 8.370 nan 0.000 0.409 100 S N 0.198 115.922 115.700 0.040 0.000 2.428 100 S HA 0.228 4.698 4.470 0.000 0.000 0.230 100 S C 1.805 176.420 174.600 0.025 0.000 1.014 100 S CA 2.350 60.565 58.200 0.025 0.000 0.957 100 S CB 0.596 63.806 63.200 0.016 0.000 0.784 100 S HN 0.866 nan 8.310 nan 0.000 0.499 101 G N 0.557 109.377 108.800 0.034 0.000 2.278 101 G HA2 -0.141 3.819 3.960 0.000 0.000 0.210 101 G HA3 -0.141 3.819 3.960 0.000 0.000 0.210 101 G C -2.563 172.353 174.900 0.026 0.000 1.000 101 G CA -0.593 44.524 45.100 0.028 0.000 0.635 101 G HN 0.399 nan 8.290 nan 0.000 0.495 102 P HA 0.671 nan 4.420 nan 0.000 0.282 102 P C -0.081 177.273 177.300 0.090 0.000 1.249 102 P CA 0.132 63.276 63.100 0.073 0.000 0.806 102 P CB 1.589 33.334 31.700 0.075 0.000 0.984 103 R N 0.644 121.240 120.500 0.161 0.000 2.712 103 R HA 0.436 4.776 4.340 0.000 0.000 0.272 103 R C -1.362 175.003 176.300 0.108 0.000 1.032 103 R CA -0.827 55.309 56.100 0.060 0.000 0.874 103 R CB 1.436 31.675 30.300 -0.102 0.000 1.256 103 R HN 0.291 nan 8.270 nan 0.000 0.468 104 R N 2.774 123.212 120.500 -0.104 0.000 2.265 104 R HA 0.352 4.692 4.340 0.000 0.000 0.328 104 R C -1.578 174.612 176.300 -0.183 0.000 0.969 104 R CA -0.331 55.759 56.100 -0.017 0.000 0.832 104 R CB 0.614 30.908 30.300 -0.011 0.000 1.139 104 R HN 0.533 nan 8.270 nan 0.000 0.457 105 Y N 1.720 122.061 120.300 0.069 0.000 2.393 105 Y HA 0.348 4.899 4.550 0.000 0.000 0.341 105 Y C -0.006 175.867 175.900 -0.045 0.000 0.988 105 Y CA -0.742 57.357 58.100 -0.000 0.000 1.078 105 Y CB 2.619 41.083 38.460 0.006 0.000 1.203 105 Y HN 0.421 nan 8.280 nan 0.000 0.453 106 T N 5.077 119.669 114.554 0.063 0.000 2.791 106 T HA 0.571 4.921 4.350 0.000 0.000 0.288 106 T C -0.413 174.271 174.700 -0.028 0.000 0.999 106 T CA -0.479 61.627 62.100 0.010 0.000 0.952 106 T CB 0.230 69.097 68.868 -0.001 0.000 0.938 106 T HN 0.379 nan 8.240 nan 0.000 0.444 107 I N 3.000 123.539 120.570 -0.053 0.000 2.339 107 I HA 0.631 4.801 4.170 0.000 0.000 0.290 107 I C 0.256 176.339 176.117 -0.057 0.000 0.994 107 I CA -0.806 60.448 61.300 -0.078 0.000 1.191 107 I CB 1.282 39.216 38.000 -0.111 0.000 1.343 107 I HN 0.628 nan 8.210 nan 0.000 0.458 108 A N 5.337 128.133 122.820 -0.040 0.000 2.330 108 A HA 0.932 5.252 4.320 0.000 0.000 0.327 108 A C -0.586 176.988 177.584 -0.016 0.000 1.155 108 A CA -0.526 51.492 52.037 -0.032 0.000 0.803 108 A CB 1.398 20.386 19.000 -0.020 0.000 1.208 108 A HN 0.771 nan 8.150 nan 0.000 0.477 109 A N 1.505 124.311 122.820 -0.024 0.000 2.356 109 A HA 0.683 5.003 4.320 0.000 0.000 0.310 109 A C -1.291 176.297 177.584 0.006 0.000 1.075 109 A CA -0.423 51.613 52.037 -0.001 0.000 0.746 109 A CB 1.125 20.092 19.000 -0.055 0.000 1.221 109 A HN 1.547 nan 8.150 nan 0.000 0.443 110 L N 3.475 124.738 121.223 0.066 0.000 2.319 110 L HA 0.669 5.009 4.340 0.000 0.000 0.281 110 L C -1.257 175.706 176.870 0.156 0.000 1.005 110 L CA -0.225 54.665 54.840 0.082 0.000 0.828 110 L CB 0.921 43.029 42.059 0.081 0.000 1.227 110 L HN 0.617 nan 8.230 nan 0.000 0.415 111 L N 4.131 125.458 121.223 0.174 0.000 2.317 111 L HA 0.724 5.065 4.340 0.000 0.000 0.281 111 L C -0.023 177.181 176.870 0.557 0.000 1.024 111 L CA -0.429 54.621 54.840 0.349 0.000 0.810 111 L CB 1.743 43.958 42.059 0.259 0.000 1.240 111 L HN 0.604 nan 8.230 nan 0.000 0.427 112 S N 1.555 117.567 115.700 0.520 0.000 2.595 112 S HA 0.435 4.905 4.470 0.000 0.000 0.281 112 S C -2.067 172.458 174.600 -0.125 0.000 1.117 112 S CA -0.924 57.423 58.200 0.244 0.000 0.873 112 S CB 2.506 65.791 63.200 0.142 0.000 1.108 112 S HN 0.356 nan 8.310 nan 0.000 0.477 113 P HA -0.085 nan 4.420 nan 0.000 0.215 113 P C 0.129 177.261 177.300 -0.281 0.000 1.157 113 P CA 1.479 64.062 63.100 -0.862 0.000 0.874 113 P CB 0.053 31.388 31.700 -0.609 0.000 0.790 114 Y N -1.278 118.954 120.300 -0.115 0.000 2.607 114 Y HA 0.308 4.858 4.550 0.000 0.000 0.266 114 Y C 0.774 176.737 175.900 0.105 0.000 1.178 114 Y CA -0.183 57.900 58.100 -0.029 0.000 1.226 114 Y CB 0.059 38.417 38.460 -0.170 0.000 1.144 114 Y HN -0.065 nan 8.280 nan 0.000 0.528 115 S N -0.550 115.333 115.700 0.305 0.000 2.565 115 S HA 0.734 5.204 4.470 0.000 0.000 0.269 115 S C -1.442 173.323 174.600 0.276 0.000 1.153 115 S CA -0.765 57.584 58.200 0.248 0.000 0.835 115 S CB 1.954 65.222 63.200 0.114 0.000 1.122 115 S HN 0.221 nan 8.310 nan 0.000 0.462 116 Y N -1.057 119.275 120.300 0.052 0.000 2.558 116 Y HA 0.827 5.377 4.550 0.000 0.000 0.333 116 Y C -0.994 174.909 175.900 0.004 0.000 1.125 116 Y CA -0.503 57.607 58.100 0.016 0.000 1.039 116 Y CB 1.044 39.482 38.460 -0.037 0.000 1.331 116 Y HN 1.217 nan 8.280 nan 0.000 0.456 117 S N 1.723 117.550 115.700 0.212 0.000 2.548 117 S HA 0.842 5.312 4.470 0.000 0.000 0.286 117 S C -1.248 173.454 174.600 0.169 0.000 1.098 117 S CA -0.370 57.892 58.200 0.104 0.000 0.930 117 S CB 2.108 65.338 63.200 0.050 0.000 1.070 117 S HN 1.193 nan 8.310 nan 0.000 0.480 118 T N 1.486 116.114 114.554 0.122 0.000 2.912 118 T HA 0.779 5.129 4.350 0.000 0.000 0.299 118 T C -1.209 173.520 174.700 0.047 0.000 1.052 118 T CA -0.268 61.890 62.100 0.096 0.000 0.996 118 T CB 1.532 70.480 68.868 0.133 0.000 1.070 118 T HN 0.986 nan 8.240 nan 0.000 0.465 119 T N 1.828 116.394 114.554 0.020 0.000 2.896 119 T HA 0.848 5.199 4.350 0.000 0.000 0.297 119 T C -0.829 173.858 174.700 -0.022 0.000 1.108 119 T CA -0.920 61.182 62.100 0.004 0.000 1.004 119 T CB 1.701 70.571 68.868 0.004 0.000 1.159 119 T HN 0.889 nan 8.240 nan 0.000 0.499 120 A N 1.114 123.918 122.820 -0.027 0.000 2.350 120 A HA 0.812 5.133 4.320 0.000 0.000 0.324 120 A C -0.857 176.709 177.584 -0.029 0.000 1.118 120 A CA -0.795 51.214 52.037 -0.047 0.000 0.783 120 A CB 1.275 20.234 19.000 -0.069 0.000 1.236 120 A HN 0.753 nan 8.150 nan 0.000 0.457 121 V N 2.494 122.388 119.914 -0.033 0.000 2.407 121 V HA 0.443 4.563 4.120 0.000 0.000 0.291 121 V C -0.487 175.563 176.094 -0.074 0.000 1.018 121 V CA -0.528 61.748 62.300 -0.040 0.000 0.842 121 V CB 1.240 33.046 31.823 -0.028 0.000 0.996 121 V HN 0.628 nan 8.190 nan 0.000 0.426 122 V N 4.082 123.930 119.914 -0.109 0.000 2.417 122 V HA 0.578 4.698 4.120 0.000 0.000 0.291 122 V C 0.307 176.290 176.094 -0.185 0.000 1.024 122 V CA -0.134 62.024 62.300 -0.236 0.000 0.861 122 V CB 1.944 33.615 31.823 -0.253 0.000 0.985 122 V HN 0.933 nan 8.190 nan 0.000 0.436 123 T N 2.949 117.377 114.554 -0.210 0.000 2.932 123 T HA 0.310 4.660 4.350 0.000 0.000 0.289 123 T C 0.311 174.940 174.700 -0.120 0.000 1.039 123 T CA -0.661 61.364 62.100 -0.125 0.000 1.024 123 T CB 1.016 69.840 68.868 -0.074 0.000 1.090 123 T HN 0.537 nan 8.240 nan 0.000 0.496 124 N N 3.551 122.208 118.700 -0.072 0.000 2.526 124 N HA 0.061 4.801 4.740 0.000 0.000 0.302 124 N C -1.508 173.985 175.510 -0.029 0.000 1.232 124 N CA -1.030 51.992 53.050 -0.047 0.000 1.127 124 N CB 0.364 38.832 38.487 -0.032 0.000 1.476 124 N HN 0.463 nan 8.380 nan 0.000 0.498 125 P HA 0.004 nan 4.420 nan 0.000 0.215 125 P C 1.350 178.650 177.300 -0.001 0.000 1.134 125 P CA 0.252 63.351 63.100 -0.002 0.000 0.894 125 P CB 0.443 32.149 31.700 0.010 0.000 0.805 126 K N 1.220 121.616 120.400 -0.007 0.000 2.127 126 K HA -0.253 4.067 4.320 0.000 0.000 0.222 126 K C 0.215 176.814 176.600 -0.000 0.000 1.034 126 K CA 2.396 58.680 56.287 -0.005 0.000 0.955 126 K CB -0.188 32.303 32.500 -0.015 0.000 0.786 126 K HN 0.485 nan 8.250 nan 0.000 0.465 127 E N 0.000 120.198 120.200 -0.003 0.000 2.725 127 E HA 0.000 4.350 4.350 0.000 0.000 0.291 127 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 127 E CB 0.000 29.700 29.700 0.000 0.000 0.812 127 E HN 0.000 nan 8.360 nan 0.000 0.440