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 1sri_1_A DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGSTFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APAXXXSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK V 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.525 177.584 -0.098 0.000 1.274 13 A CA 0.000 52.053 52.037 0.026 0.000 0.836 13 A CB 0.000 19.045 19.000 0.075 0.000 0.831 14 E N 0.042 120.214 120.200 -0.046 0.000 2.200 14 E HA -0.325 4.025 4.350 0.000 0.000 0.211 14 E C 2.027 178.538 176.600 -0.148 0.000 1.048 14 E CA 2.394 58.729 56.400 -0.107 0.000 0.851 14 E CB -0.255 29.444 29.700 -0.001 0.000 0.747 14 E HN 0.712 nan 8.360 nan 0.000 0.462 15 A N 0.321 123.091 122.820 -0.082 0.000 1.902 15 A HA -0.112 4.208 4.320 0.000 0.000 0.217 15 A C 2.369 179.897 177.584 -0.092 0.000 1.181 15 A CA 1.793 53.786 52.037 -0.073 0.000 0.623 15 A CB -1.193 17.788 19.000 -0.031 0.000 0.818 15 A HN 0.459 nan 8.150 nan 0.000 0.443 16 G N 0.271 109.013 108.800 -0.096 0.000 2.514 16 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 16 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 16 G C 1.532 176.284 174.900 -0.247 0.000 1.198 16 G CA 1.354 46.393 45.100 -0.101 0.000 0.780 16 G HN 0.486 nan 8.290 nan 0.000 0.565 17 I N 0.796 121.084 120.570 -0.469 0.000 2.233 17 I HA -0.050 4.120 4.170 0.000 0.000 0.243 17 I C 1.159 177.232 176.117 -0.074 0.000 1.093 17 I CA 0.463 61.556 61.300 -0.344 0.000 1.380 17 I CB -0.789 36.839 38.000 -0.620 0.000 1.067 17 I HN -0.016 nan 8.210 nan 0.000 0.413 18 T N 1.883 116.323 114.554 -0.190 0.000 2.908 18 T HA 0.388 4.739 4.350 0.000 0.000 0.301 18 T C 0.269 174.890 174.700 -0.132 0.000 1.019 18 T CA 0.707 62.703 62.100 -0.174 0.000 1.152 18 T CB 0.520 69.285 68.868 -0.173 0.000 0.966 18 T HN 0.683 nan 8.240 nan 0.000 0.540 19 G N 2.201 110.903 108.800 -0.164 0.000 2.352 19 G HA2 0.358 4.318 3.960 0.000 0.000 0.283 19 G HA3 0.358 4.318 3.960 0.000 0.000 0.283 19 G C -1.069 173.656 174.900 -0.291 0.000 1.308 19 G CA -0.940 44.003 45.100 -0.261 0.000 0.892 19 G HN 0.682 nan 8.290 nan 0.000 0.504 20 T N 0.490 114.805 114.554 -0.398 0.000 2.797 20 T HA 0.655 5.006 4.350 0.000 0.000 0.279 20 T C -1.279 173.130 174.700 -0.485 0.000 0.991 20 T CA 0.115 62.001 62.100 -0.357 0.000 0.979 20 T CB 1.045 69.740 68.868 -0.288 0.000 0.943 20 T HN 0.472 nan 8.240 nan 0.000 0.444 21 W N 1.595 122.666 121.300 -0.382 0.000 2.950 21 W HA 0.661 5.321 4.660 0.001 0.000 0.340 21 W C -1.270 175.089 176.519 -0.266 0.000 1.139 21 W CA -0.904 56.354 57.345 -0.145 0.000 1.188 21 W CB 1.169 30.686 29.460 0.094 0.000 1.426 21 W HN 0.549 nan 8.180 nan 0.000 0.531 22 Y N 1.951 122.543 120.300 0.486 0.000 2.499 22 Y HA 0.358 4.908 4.550 0.000 0.000 0.347 22 Y C 0.492 176.592 175.900 0.333 0.000 0.987 22 Y CA -1.170 57.141 58.100 0.352 0.000 1.044 22 Y CB 1.495 40.057 38.460 0.169 0.000 1.245 22 Y HN 0.440 nan 8.280 nan 0.000 0.461 23 N N 0.307 119.180 118.700 0.288 0.000 2.530 23 N HA 0.093 4.833 4.740 0.000 0.000 0.283 23 N C 0.696 176.227 175.510 0.036 0.000 1.238 23 N CA -0.699 52.282 53.050 -0.116 0.000 0.971 23 N CB 0.405 38.524 38.487 -0.613 0.000 1.195 23 N HN 0.639 nan 8.380 nan 0.000 0.583 24 Q N -0.257 119.527 119.800 -0.027 0.000 2.291 24 Q HA -0.028 4.312 4.340 0.000 0.000 0.205 24 Q C 1.099 177.122 176.000 0.038 0.000 0.970 24 Q CA 1.337 57.156 55.803 0.026 0.000 0.876 24 Q CB -0.543 28.209 28.738 0.025 0.000 0.935 24 Q HN 0.738 nan 8.270 nan 0.000 0.455 25 L N -0.208 121.043 121.223 0.046 0.000 2.558 25 L HA 0.212 4.552 4.340 0.000 0.000 0.225 25 L C 1.164 178.076 176.870 0.069 0.000 1.128 25 L CA 0.544 55.417 54.840 0.056 0.000 0.868 25 L CB -0.137 41.963 42.059 0.068 0.000 1.006 25 L HN 0.495 nan 8.230 nan 0.000 0.454 26 G N -0.651 108.206 108.800 0.095 0.000 2.159 26 G HA2 -0.234 3.726 3.960 0.000 0.000 0.227 26 G HA3 -0.234 3.726 3.960 0.000 0.000 0.227 26 G C 0.260 175.270 174.900 0.184 0.000 0.986 26 G CA 0.122 45.284 45.100 0.104 0.000 0.651 26 G HN 0.273 nan 8.290 nan 0.000 0.523 27 S N 0.372 116.192 115.700 0.201 0.000 2.603 27 S HA 0.653 5.124 4.470 0.000 0.000 0.268 27 S C 0.389 175.102 174.600 0.187 0.000 1.317 27 S CA 0.481 58.782 58.200 0.169 0.000 1.012 27 S CB 1.417 64.739 63.200 0.203 0.000 0.926 27 S HN 0.444 nan 8.310 nan 0.000 0.539 28 T N 2.685 117.216 114.554 -0.039 0.000 2.841 28 T HA 0.538 4.888 4.350 0.000 0.000 0.283 28 T C -1.221 173.256 174.700 -0.372 0.000 1.000 28 T CA -0.349 61.632 62.100 -0.199 0.000 0.977 28 T CB 0.703 69.522 68.868 -0.083 0.000 0.979 28 T HN 0.432 nan 8.240 nan 0.000 0.446 29 F N 3.960 123.624 119.950 -0.477 0.000 2.507 29 F HA 0.705 5.233 4.527 0.001 0.000 0.328 29 F C -1.633 173.978 175.800 -0.315 0.000 1.136 29 F CA -1.716 55.998 58.000 -0.476 0.000 0.930 29 F CB 0.605 39.235 39.000 -0.616 0.000 1.166 29 F HN 0.435 nan 8.300 nan 0.000 0.436 30 I N 7.478 127.812 120.570 -0.393 0.000 2.362 30 I HA 0.567 4.737 4.170 0.000 0.000 0.289 30 I C -0.945 174.820 176.117 -0.587 0.000 0.994 30 I CA -0.960 60.089 61.300 -0.419 0.000 1.158 30 I CB 1.668 39.525 38.000 -0.238 0.000 1.315 30 I HN 0.488 nan 8.210 nan 0.000 0.451 31 V N 5.121 124.630 119.914 -0.675 0.000 3.007 31 V HA 0.618 4.738 4.120 0.000 0.000 0.311 31 V C -0.664 175.186 176.094 -0.406 0.000 1.120 31 V CA -0.050 61.850 62.300 -0.667 0.000 0.980 31 V CB 2.799 33.894 31.823 -1.213 0.000 1.033 31 V HN 0.743 nan 8.190 nan 0.000 0.429 32 T N 4.923 119.293 114.554 -0.308 0.000 2.812 32 T HA 0.707 5.057 4.350 0.000 0.000 0.282 32 T C -0.335 174.235 174.700 -0.216 0.000 0.990 32 T CA 0.051 62.018 62.100 -0.221 0.000 0.960 32 T CB 1.397 70.177 68.868 -0.146 0.000 0.948 32 T HN 1.107 nan 8.240 nan 0.000 0.438 33 A N 2.839 125.512 122.820 -0.246 0.000 2.269 33 A HA 0.720 5.040 4.320 0.000 0.000 0.302 33 A C 0.803 178.365 177.584 -0.037 0.000 1.266 33 A CA -0.583 51.284 52.037 -0.284 0.000 0.894 33 A CB 0.086 18.679 19.000 -0.678 0.000 1.147 33 A HN 0.931 nan 8.150 nan 0.000 0.537 34 G N 0.485 109.350 108.800 0.108 0.000 2.507 34 G HA2 0.476 4.436 3.960 0.000 0.000 0.271 34 G HA3 0.476 4.436 3.960 0.000 0.000 0.271 34 G C 1.019 176.022 174.900 0.172 0.000 1.189 34 G CA 0.079 45.242 45.100 0.105 0.000 0.859 34 G HN 1.269 nan 8.290 nan 0.000 0.542 35 A N 0.410 123.282 122.820 0.086 0.000 2.125 35 A HA -0.027 4.293 4.320 0.000 0.000 0.219 35 A C 1.745 179.340 177.584 0.019 0.000 1.156 35 A CA 1.882 53.958 52.037 0.065 0.000 0.671 35 A CB -0.151 18.868 19.000 0.032 0.000 0.794 35 A HN 0.638 nan 8.150 nan 0.000 0.459 36 D N -2.366 118.041 120.400 0.011 0.000 2.328 36 D HA 0.278 4.918 4.640 0.000 0.000 0.221 36 D C 1.096 177.342 176.300 -0.090 0.000 1.072 36 D CA 0.770 54.752 54.000 -0.031 0.000 0.850 36 D CB -0.484 40.309 40.800 -0.011 0.000 0.922 36 D HN 0.699 nan 8.370 nan 0.000 0.516 37 G N -0.420 108.292 108.800 -0.148 0.000 2.175 37 G HA2 -0.121 3.839 3.960 0.000 0.000 0.244 37 G HA3 -0.121 3.839 3.960 0.000 0.000 0.244 37 G C 0.453 175.352 174.900 -0.001 0.000 0.982 37 G CA 0.039 44.907 45.100 -0.387 0.000 0.641 37 G HN 0.791 nan 8.290 nan 0.000 0.527 38 A N -0.024 122.877 122.820 0.134 0.000 2.340 38 A HA 0.804 5.124 4.320 0.000 0.000 0.268 38 A C 0.212 177.918 177.584 0.204 0.000 1.100 38 A CA 0.004 52.130 52.037 0.149 0.000 0.803 38 A CB 0.575 19.622 19.000 0.077 0.000 1.043 38 A HN 0.863 nan 8.150 nan 0.000 0.488 39 L N 1.587 122.889 121.223 0.131 0.000 2.365 39 L HA 0.679 5.019 4.340 0.000 0.000 0.273 39 L C 0.139 177.003 176.870 -0.010 0.000 1.000 39 L CA -0.460 54.395 54.840 0.024 0.000 0.819 39 L CB 2.402 44.477 42.059 0.028 0.000 1.284 39 L HN 0.940 nan 8.230 nan 0.000 0.418 40 T N -0.756 113.749 114.554 -0.081 0.000 2.900 40 T HA 0.937 5.288 4.350 0.000 0.000 0.303 40 T C -0.311 174.306 174.700 -0.139 0.000 1.142 40 T CA -0.247 61.811 62.100 -0.070 0.000 1.007 40 T CB 2.589 71.431 68.868 -0.043 0.000 1.156 40 T HN 0.967 nan 8.240 nan 0.000 0.490 41 G N 0.735 109.472 108.800 -0.105 0.000 2.367 41 G HA2 0.559 4.519 3.960 0.000 0.000 0.272 41 G HA3 0.559 4.519 3.960 0.000 0.000 0.272 41 G C -0.826 174.039 174.900 -0.058 0.000 1.271 41 G CA -0.057 44.959 45.100 -0.140 0.000 0.893 41 G HN 1.681 nan 8.290 nan 0.000 0.485 42 T N -2.717 111.803 114.554 -0.056 0.000 2.903 42 T HA 0.709 5.059 4.350 0.000 0.000 0.299 42 T C -1.644 173.135 174.700 0.133 0.000 1.093 42 T CA -0.642 61.489 62.100 0.052 0.000 1.002 42 T CB 2.497 71.384 68.868 0.032 0.000 1.127 42 T HN 1.111 nan 8.240 nan 0.000 0.488 43 Y N 1.091 121.463 120.300 0.122 0.000 2.425 43 Y HA 0.492 5.043 4.550 0.001 0.000 0.344 43 Y C -0.749 175.345 175.900 0.324 0.000 0.969 43 Y CA -0.774 57.446 58.100 0.200 0.000 1.052 43 Y CB 1.755 40.327 38.460 0.187 0.000 1.215 43 Y HN 0.769 nan 8.280 nan 0.000 0.451 44 E N 3.681 123.901 120.200 0.034 0.000 2.185 44 E HA 0.280 4.630 4.350 0.000 0.000 0.261 44 E C -1.159 175.583 176.600 0.238 0.000 0.879 44 E CA -0.743 55.803 56.400 0.244 0.000 0.756 44 E CB 1.963 31.727 29.700 0.107 0.000 1.152 44 E HN 0.421 nan 8.360 nan 0.000 0.416 45 S N 1.663 117.645 115.700 0.470 0.000 2.525 45 S HA 0.462 4.932 4.470 0.000 0.000 0.278 45 S C 0.778 175.489 174.600 0.185 0.000 1.234 45 S CA 0.092 58.520 58.200 0.379 0.000 1.058 45 S CB 1.166 64.537 63.200 0.286 0.000 0.983 45 S HN 0.593 nan 8.310 nan 0.000 0.495 46 A N 4.050 126.953 122.820 0.138 0.000 2.072 46 A HA 0.340 4.660 4.320 0.000 0.000 0.216 46 A C 0.843 178.440 177.584 0.022 0.000 1.156 46 A CA 0.897 52.981 52.037 0.078 0.000 0.701 46 A CB -0.411 18.637 19.000 0.081 0.000 0.816 46 A HN 1.260 nan 8.150 nan 0.000 0.458 47 V N -4.890 115.012 119.914 -0.021 0.000 3.046 47 V HA 0.873 4.993 4.120 0.000 0.000 0.316 47 V C 0.307 176.285 176.094 -0.193 0.000 1.104 47 V CA -0.269 61.979 62.300 -0.087 0.000 1.006 47 V CB 0.722 32.495 31.823 -0.084 0.000 1.058 47 V HN 1.895 nan 8.190 nan 0.000 0.440 48 G N 1.561 110.250 108.800 -0.184 0.000 2.698 48 G HA2 -0.226 3.734 3.960 0.000 0.000 0.225 48 G HA3 -0.226 3.734 3.960 0.000 0.000 0.225 48 G C -0.189 174.599 174.900 -0.186 0.000 1.345 48 G CA 0.091 45.043 45.100 -0.247 0.000 0.871 48 G HN 1.565 nan 8.290 nan 0.000 0.540 49 N N 1.219 119.796 118.700 -0.206 0.000 3.034 49 N HA 0.509 5.249 4.740 0.000 0.000 0.265 49 N C 0.071 175.537 175.510 -0.074 0.000 1.166 49 N CA 0.523 53.511 53.050 -0.104 0.000 1.081 49 N CB -0.303 38.140 38.487 -0.072 0.000 1.378 49 N HN 1.236 nan 8.380 nan 0.000 0.520 50 A N 2.303 125.111 122.820 -0.021 0.000 2.572 50 A HA 0.606 4.926 4.320 0.000 0.000 0.295 50 A C -1.226 176.505 177.584 0.245 0.000 1.072 50 A CA -0.694 51.443 52.037 0.168 0.000 0.691 50 A CB 1.657 20.646 19.000 -0.020 0.000 1.291 50 A HN 0.654 nan 8.150 nan 0.000 0.404 51 E N 0.603 121.039 120.200 0.392 0.000 2.378 51 E HA 0.624 4.974 4.350 0.000 0.000 0.283 51 E C -0.287 176.371 176.600 0.096 0.000 0.979 51 E CA 0.082 56.599 56.400 0.194 0.000 0.795 51 E CB 1.380 31.133 29.700 0.088 0.000 1.221 51 E HN 1.902 nan 8.360 nan 0.000 0.428 52 S N 0.686 116.402 115.700 0.026 0.000 3.795 52 S HA -0.152 4.318 4.470 0.000 0.000 0.639 52 S C -0.722 173.857 174.600 -0.035 0.000 2.014 52 S CA 0.394 58.550 58.200 -0.073 0.000 2.183 52 S CB -0.253 62.825 63.200 -0.203 0.000 0.328 52 S HN 0.799 nan 8.310 nan 0.000 1.794 53 R N 0.509 120.962 120.500 -0.078 0.000 2.500 53 R HA 0.601 4.941 4.340 0.000 0.000 0.275 53 R C -1.074 175.105 176.300 -0.201 0.000 1.051 53 R CA -0.213 55.893 56.100 0.010 0.000 1.088 53 R CB -0.016 30.313 30.300 0.049 0.000 1.063 53 R HN 0.578 nan 8.270 nan 0.000 0.511 54 Y N -0.564 119.855 120.300 0.197 0.000 2.499 54 Y HA 0.269 4.820 4.550 0.001 0.000 0.347 54 Y C 0.286 176.230 175.900 0.072 0.000 0.987 54 Y CA -1.200 56.978 58.100 0.130 0.000 1.044 54 Y CB 1.986 40.507 38.460 0.102 0.000 1.245 54 Y HN 0.214 nan 8.280 nan 0.000 0.461 55 V N 4.642 124.654 119.914 0.164 0.000 2.637 55 V HA 0.170 4.290 4.120 0.000 0.000 0.296 55 V C -0.160 175.981 176.094 0.079 0.000 1.046 55 V CA -0.123 62.231 62.300 0.091 0.000 1.066 55 V CB 0.442 32.299 31.823 0.055 0.000 0.968 55 V HN 0.580 nan 8.190 nan 0.000 0.483 56 L N 3.427 124.694 121.223 0.073 0.000 2.323 56 L HA 1.025 5.365 4.340 0.000 0.000 0.265 56 L C -0.426 176.489 176.870 0.075 0.000 1.012 56 L CA -0.155 54.743 54.840 0.097 0.000 0.820 56 L CB 2.348 44.479 42.059 0.119 0.000 1.334 56 L HN 0.553 nan 8.230 nan 0.000 0.427 57 T N 0.185 114.813 114.554 0.124 0.000 2.932 57 T HA 0.874 5.224 4.350 0.000 0.000 0.318 57 T C -0.582 174.228 174.700 0.183 0.000 1.265 57 T CA 0.163 62.326 62.100 0.105 0.000 1.036 57 T CB 1.357 70.267 68.868 0.071 0.000 1.209 57 T HN 1.381 nan 8.240 nan 0.000 0.484 58 G N 2.618 111.520 108.800 0.170 0.000 2.561 58 G HA2 0.716 4.676 3.960 0.000 0.000 0.310 58 G HA3 0.716 4.676 3.960 0.000 0.000 0.310 58 G C -1.993 173.019 174.900 0.186 0.000 1.292 58 G CA -0.748 44.485 45.100 0.222 0.000 0.811 58 G HN 0.712 nan 8.290 nan 0.000 0.482 59 R N -1.181 119.447 120.500 0.214 0.000 2.774 59 R HA 0.623 4.963 4.340 0.000 0.000 0.272 59 R C -1.641 174.825 176.300 0.277 0.000 1.000 59 R CA -0.658 55.558 56.100 0.193 0.000 0.906 59 R CB 1.715 32.075 30.300 0.101 0.000 1.227 59 R HN 0.894 nan 8.270 nan 0.000 0.468 60 Y N -2.084 118.250 120.300 0.055 0.000 2.625 60 Y HA 0.469 5.019 4.550 0.000 0.000 0.338 60 Y C -0.996 174.929 175.900 0.041 0.000 1.123 60 Y CA -1.658 56.475 58.100 0.055 0.000 1.046 60 Y CB 1.092 39.575 38.460 0.038 0.000 1.299 60 Y HN 0.433 nan 8.280 nan 0.000 0.464 61 D N 1.294 121.680 120.400 -0.025 0.000 2.336 61 D HA 0.162 4.802 4.640 0.000 0.000 0.249 61 D C 0.676 176.851 176.300 -0.208 0.000 1.213 61 D CA 0.337 54.269 54.000 -0.112 0.000 0.870 61 D CB 1.132 41.952 40.800 0.034 0.000 1.076 61 D HN 0.696 nan 8.370 nan 0.000 0.483 62 S N 2.352 117.805 115.700 -0.412 0.000 2.603 62 S HA 0.194 4.664 4.470 0.000 0.000 0.220 62 S C 0.820 175.384 174.600 -0.060 0.000 0.967 62 S CA -0.042 57.974 58.200 -0.308 0.000 0.920 62 S CB 0.214 63.178 63.200 -0.393 0.000 0.773 62 S HN 0.472 nan 8.310 nan 0.000 0.529 63 A N 2.462 125.261 122.820 -0.035 0.000 3.370 63 A HA 0.578 4.898 4.320 0.000 0.000 0.295 63 A C -2.561 175.043 177.584 0.032 0.000 1.030 63 A CA -1.297 50.746 52.037 0.010 0.000 0.883 63 A CB 0.373 19.369 19.000 -0.007 0.000 1.191 63 A HN 0.368 nan 8.150 nan 0.000 0.507 64 P HA 0.398 nan 4.420 nan 0.000 0.271 64 P C 0.555 177.894 177.300 0.065 0.000 1.244 64 P CA 0.083 63.232 63.100 0.081 0.000 0.793 64 P CB 0.747 32.523 31.700 0.128 0.000 0.984 70 G N 0.701 109.537 108.800 0.060 0.000 2.616 70 G HA2 0.536 4.496 3.960 0.000 0.000 0.268 70 G HA3 0.536 4.496 3.960 0.000 0.000 0.268 70 G C -0.719 174.262 174.900 0.136 0.000 1.213 70 G CA -0.206 44.943 45.100 0.080 0.000 0.926 70 G HN 0.571 nan 8.290 nan 0.000 0.523 71 T N 0.617 115.300 114.554 0.214 0.000 2.758 71 T HA 0.566 4.916 4.350 0.000 0.000 0.285 71 T C 0.526 175.362 174.700 0.227 0.000 0.981 71 T CA -0.023 62.225 62.100 0.248 0.000 0.965 71 T CB 1.288 70.372 68.868 0.361 0.000 0.927 71 T HN 0.813 nan 8.240 nan 0.000 0.448 72 A N 4.544 127.470 122.820 0.176 0.000 2.425 72 A HA 0.772 5.092 4.320 0.000 0.000 0.249 72 A C 0.043 177.746 177.584 0.198 0.000 1.084 72 A CA -0.460 51.671 52.037 0.157 0.000 0.781 72 A CB -0.021 19.043 19.000 0.107 0.000 1.019 72 A HN 0.935 nan 8.150 nan 0.000 0.490 73 L N -1.012 120.330 121.223 0.199 0.000 2.838 73 L HA 0.994 5.334 4.340 0.000 0.000 0.266 73 L C -0.386 176.617 176.870 0.222 0.000 1.040 73 L CA -0.448 54.541 54.840 0.248 0.000 0.906 73 L CB 1.448 43.688 42.059 0.302 0.000 1.501 73 L HN 1.189 nan 8.230 nan 0.000 0.407 74 G N -0.297 108.667 108.800 0.274 0.000 2.673 74 G HA2 0.669 4.630 3.960 0.000 0.000 0.292 74 G HA3 0.669 4.630 3.960 0.000 0.000 0.292 74 G C -2.481 172.640 174.900 0.368 0.000 1.450 74 G CA -0.190 45.029 45.100 0.199 0.000 0.837 74 G HN 1.278 nan 8.290 nan 0.000 0.505 75 W N -0.503 120.858 121.300 0.102 0.000 3.074 75 W HA 0.811 5.472 4.660 0.002 0.000 0.332 75 W C -1.125 175.477 176.519 0.139 0.000 1.253 75 W CA -1.220 56.172 57.345 0.079 0.000 1.180 75 W CB 1.076 30.548 29.460 0.020 0.000 1.445 75 W HN 0.623 nan 8.180 nan 0.000 0.573 76 T N 1.664 116.395 114.554 0.295 0.000 2.900 76 T HA 0.643 4.993 4.350 0.000 0.000 0.295 76 T C -1.540 173.234 174.700 0.123 0.000 1.044 76 T CA -0.669 61.507 62.100 0.127 0.000 0.995 76 T CB 1.924 70.812 68.868 0.033 0.000 1.072 76 T HN 0.465 nan 8.240 nan 0.000 0.473 77 V N 1.871 121.747 119.914 -0.063 0.000 2.577 77 V HA 0.747 4.867 4.120 0.000 0.000 0.303 77 V C -0.150 175.558 176.094 -0.644 0.000 1.042 77 V CA -1.007 61.067 62.300 -0.377 0.000 0.872 77 V CB 1.641 33.036 31.823 -0.713 0.000 0.998 77 V HN 1.119 nan 8.190 nan 0.000 0.423 78 A N 3.934 126.493 122.820 -0.436 0.000 2.289 78 A HA 0.572 4.892 4.320 0.000 0.000 0.298 78 A C -0.554 176.804 177.584 -0.376 0.000 1.208 78 A CA -0.412 51.428 52.037 -0.329 0.000 0.845 78 A CB 0.180 19.119 19.000 -0.102 0.000 1.125 78 A HN 0.935 nan 8.150 nan 0.000 0.517 79 W N 2.982 124.219 121.300 -0.106 0.000 1.564 79 W HA 0.388 5.048 4.660 -0.001 0.000 0.448 79 W C 0.669 177.214 176.519 0.043 0.000 0.601 79 W CA -0.184 57.002 57.345 -0.264 0.000 2.326 79 W CB 0.290 29.546 29.460 -0.340 0.000 1.355 79 W HN 0.497 nan 8.180 nan 0.000 0.382 80 K N 2.873 123.485 120.400 0.354 0.000 2.507 80 K HA 0.300 4.620 4.320 0.000 0.000 0.251 80 K C -0.718 176.076 176.600 0.322 0.000 0.943 80 K CA -0.752 55.720 56.287 0.308 0.000 0.794 80 K CB 0.621 33.206 32.500 0.141 0.000 1.188 80 K HN 0.211 nan 8.250 nan 0.000 0.428 81 N N 1.203 120.024 118.700 0.202 0.000 3.343 81 N HA 0.283 5.023 4.740 0.000 0.000 0.330 81 N C -0.143 175.321 175.510 -0.077 0.000 1.560 81 N CA -0.665 52.383 53.050 -0.004 0.000 0.752 81 N CB 0.031 38.380 38.487 -0.230 0.000 1.863 81 N HN 0.481 nan 8.380 nan 0.000 0.636 82 N N -1.766 116.795 118.700 -0.231 0.000 2.515 82 N HA 0.048 4.788 4.740 0.000 0.000 0.185 82 N C 0.066 175.191 175.510 -0.641 0.000 1.109 82 N CA 0.645 53.419 53.050 -0.460 0.000 0.903 82 N CB -0.067 38.066 38.487 -0.590 0.000 0.969 82 N HN 0.388 nan 8.380 nan 0.000 0.450 83 Y N -0.277 120.007 120.300 -0.026 0.000 2.559 83 Y HA 0.313 4.863 4.550 0.000 0.000 0.279 83 Y C 0.932 176.846 175.900 0.023 0.000 1.117 83 Y CA -0.247 57.849 58.100 -0.007 0.000 1.263 83 Y CB 0.515 38.963 38.460 -0.020 0.000 1.230 83 Y HN -0.149 nan 8.280 nan 0.000 0.528 84 R N 0.288 120.894 120.500 0.177 0.000 2.739 84 R HA 0.419 4.759 4.340 0.000 0.000 0.271 84 R C -2.052 174.334 176.300 0.143 0.000 1.010 84 R CA -0.721 55.471 56.100 0.152 0.000 0.897 84 R CB 1.365 31.791 30.300 0.210 0.000 1.236 84 R HN -0.077 nan 8.270 nan 0.000 0.466 85 N N 1.398 120.117 118.700 0.032 0.000 2.480 85 N HA 0.403 5.143 4.740 0.000 0.000 0.289 85 N C -1.006 174.363 175.510 -0.236 0.000 1.073 85 N CA -0.182 52.808 53.050 -0.099 0.000 0.885 85 N CB 2.189 40.527 38.487 -0.249 0.000 1.421 85 N HN 0.688 nan 8.380 nan 0.000 0.503 86 A N 2.255 125.013 122.820 -0.102 0.000 2.348 86 A HA 0.173 4.494 4.320 0.000 0.000 0.224 86 A C -0.054 177.513 177.584 -0.029 0.000 1.227 86 A CA 0.063 52.052 52.037 -0.081 0.000 0.885 86 A CB -0.440 18.544 19.000 -0.026 0.000 0.933 86 A HN 0.807 nan 8.150 nan 0.000 0.506 87 H N 0.512 119.640 119.070 0.096 0.000 2.677 87 H HA -0.148 4.409 4.556 0.001 0.000 0.321 87 H C 0.015 175.382 175.328 0.066 0.000 1.171 87 H CA 0.920 57.008 56.048 0.067 0.000 1.139 87 H CB -2.166 27.619 29.762 0.038 0.000 1.515 87 H HN 0.821 nan 8.280 nan 0.000 0.423 88 S N -1.709 114.104 115.700 0.188 0.000 2.588 88 S HA 0.911 5.381 4.470 0.000 0.000 0.269 88 S C -0.693 174.034 174.600 0.212 0.000 1.157 88 S CA -0.469 57.839 58.200 0.180 0.000 0.824 88 S CB 3.125 66.421 63.200 0.161 0.000 1.126 88 S HN 0.922 nan 8.310 nan 0.000 0.464 89 A N 0.799 123.690 122.820 0.118 0.000 2.515 89 A HA 0.878 5.198 4.320 0.000 0.000 0.298 89 A C -0.577 176.977 177.584 -0.049 0.000 1.059 89 A CA -0.771 51.236 52.037 -0.050 0.000 0.698 89 A CB 1.724 20.673 19.000 -0.086 0.000 1.289 89 A HN 0.875 nan 8.150 nan 0.000 0.404 90 T N 1.771 116.211 114.554 -0.191 0.000 2.856 90 T HA 0.716 5.067 4.350 0.000 0.000 0.283 90 T C -0.178 174.265 174.700 -0.428 0.000 1.008 90 T CA -0.181 61.705 62.100 -0.357 0.000 0.997 90 T CB 1.491 69.959 68.868 -0.667 0.000 0.992 90 T HN 1.019 nan 8.240 nan 0.000 0.454 91 T N 0.108 114.410 114.554 -0.421 0.000 2.812 91 T HA 0.583 4.934 4.350 0.000 0.000 0.282 91 T C -0.990 173.465 174.700 -0.408 0.000 0.990 91 T CA -0.858 61.065 62.100 -0.296 0.000 0.960 91 T CB 1.002 69.783 68.868 -0.146 0.000 0.948 91 T HN 0.549 nan 8.240 nan 0.000 0.438 92 W N 1.953 122.868 121.300 -0.642 0.000 2.478 92 W HA 0.583 5.244 4.660 0.002 0.000 0.318 92 W C 0.137 176.334 176.519 -0.538 0.000 1.062 92 W CA -0.862 56.074 57.345 -0.683 0.000 1.210 92 W CB 2.169 30.729 29.460 -1.500 0.000 1.325 92 W HN 0.714 nan 8.180 nan 0.000 0.496 93 S N 2.024 117.682 115.700 -0.070 0.000 2.519 93 S HA 0.873 5.344 4.470 0.000 0.000 0.309 93 S C -0.158 174.466 174.600 0.040 0.000 1.100 93 S CA -0.031 58.158 58.200 -0.019 0.000 1.059 93 S CB 1.345 64.536 63.200 -0.014 0.000 1.008 93 S HN 0.756 nan 8.310 nan 0.000 0.478 94 G N 2.707 111.556 108.800 0.082 0.000 2.435 94 G HA2 0.536 4.496 3.960 0.000 0.000 0.296 94 G HA3 0.536 4.496 3.960 0.000 0.000 0.296 94 G C -2.059 172.929 174.900 0.146 0.000 1.240 94 G CA -0.607 44.565 45.100 0.121 0.000 0.872 94 G HN 0.909 nan 8.290 nan 0.000 0.480 95 Q N -1.283 118.612 119.800 0.160 0.000 2.379 95 Q HA 0.619 4.959 4.340 0.000 0.000 0.278 95 Q C -1.993 174.123 176.000 0.192 0.000 1.068 95 Q CA -1.053 54.852 55.803 0.171 0.000 0.816 95 Q CB 2.640 31.454 28.738 0.126 0.000 1.387 95 Q HN 0.778 nan 8.270 nan 0.000 0.413 96 Y N 1.651 122.008 120.300 0.095 0.000 2.320 96 Y HA 0.587 5.137 4.550 -0.000 0.000 0.334 96 Y C -1.531 174.439 175.900 0.117 0.000 1.055 96 Y CA -0.553 57.598 58.100 0.085 0.000 1.143 96 Y CB 1.477 39.973 38.460 0.060 0.000 1.193 96 Y HN 0.496 nan 8.280 nan 0.000 0.477 97 V N 6.916 126.470 119.914 -0.602 0.000 2.443 97 V HA 0.588 4.708 4.120 0.000 0.000 0.293 97 V C 0.392 176.091 176.094 -0.659 0.000 1.021 97 V CA -0.408 61.612 62.300 -0.465 0.000 0.848 97 V CB 1.135 32.869 31.823 -0.148 0.000 0.998 97 V HN 1.072 nan 8.190 nan 0.000 0.424 98 G N 2.181 110.646 108.800 -0.559 0.000 2.535 98 G HA2 0.859 4.819 3.960 0.000 0.000 0.303 98 G HA3 0.859 4.819 3.960 0.000 0.000 0.303 98 G C 0.175 175.036 174.900 -0.066 0.000 1.237 98 G CA 0.099 45.050 45.100 -0.247 0.000 0.986 98 G HN 1.402 nan 8.290 nan 0.000 0.494 99 G N -1.867 106.938 108.800 0.008 0.000 2.334 99 G HA2 0.484 4.444 3.960 0.000 0.000 0.249 99 G HA3 0.484 4.444 3.960 0.000 0.000 0.249 99 G C 0.327 175.245 174.900 0.029 0.000 1.327 99 G CA 0.344 45.456 45.100 0.020 0.000 0.979 99 G HN 1.589 nan 8.290 nan 0.000 0.471 100 A N -0.429 122.405 122.820 0.023 0.000 2.379 100 A HA 0.602 4.922 4.320 0.000 0.000 0.236 100 A C 0.730 178.328 177.584 0.024 0.000 1.272 100 A CA 1.543 53.592 52.037 0.021 0.000 0.886 100 A CB -0.393 18.616 19.000 0.016 0.000 0.962 100 A HN 1.467 nan 8.150 nan 0.000 0.504 101 E N -0.837 119.382 120.200 0.032 0.000 4.230 101 E HA 0.524 4.874 4.350 0.000 0.000 0.218 101 E C -0.125 176.517 176.600 0.070 0.000 1.140 101 E CA -0.048 56.381 56.400 0.048 0.000 1.405 101 E CB -0.469 29.258 29.700 0.046 0.000 1.193 101 E HN 0.242 nan 8.360 nan 0.000 0.423 102 A N 1.659 124.528 122.820 0.081 0.000 2.567 102 A HA 0.499 4.819 4.320 0.000 0.000 0.240 102 A C 0.052 177.820 177.584 0.306 0.000 1.053 102 A CA 0.235 52.360 52.037 0.146 0.000 0.755 102 A CB 0.216 19.325 19.000 0.182 0.000 0.978 102 A HN 0.394 nan 8.150 nan 0.000 0.507 103 R N 0.551 121.239 120.500 0.312 0.000 2.710 103 R HA 0.693 5.033 4.340 0.000 0.000 0.270 103 R C -1.559 174.924 176.300 0.305 0.000 1.021 103 R CA -0.607 55.746 56.100 0.422 0.000 0.889 103 R CB 1.310 31.742 30.300 0.220 0.000 1.243 103 R HN 0.646 nan 8.270 nan 0.000 0.464 104 I N 2.601 123.351 120.570 0.299 0.000 2.410 104 I HA 0.412 4.582 4.170 0.000 0.000 0.286 104 I C -0.695 175.614 176.117 0.319 0.000 1.009 104 I CA -0.837 60.578 61.300 0.193 0.000 1.111 104 I CB 1.752 39.729 38.000 -0.037 0.000 1.262 104 I HN 0.322 nan 8.210 nan 0.000 0.443 105 N N 4.842 123.686 118.700 0.240 0.000 2.419 105 N HA 0.526 5.266 4.740 0.000 0.000 0.277 105 N C -0.364 175.292 175.510 0.243 0.000 1.006 105 N CA -0.258 52.929 53.050 0.229 0.000 0.923 105 N CB 2.097 40.670 38.487 0.144 0.000 1.140 105 N HN 0.650 nan 8.380 nan 0.000 0.488 106 T N -1.274 113.456 114.554 0.293 0.000 2.865 106 T HA 0.528 4.878 4.350 0.000 0.000 0.294 106 T C -0.743 174.092 174.700 0.225 0.000 1.119 106 T CA -0.875 61.388 62.100 0.273 0.000 1.007 106 T CB 2.064 71.201 68.868 0.450 0.000 1.225 106 T HN 0.287 nan 8.240 nan 0.000 0.515 107 Q N 0.558 120.435 119.800 0.128 0.000 2.394 107 Q HA 0.562 4.903 4.340 0.000 0.000 0.273 107 Q C -1.222 174.766 176.000 -0.020 0.000 1.089 107 Q CA -0.979 54.814 55.803 -0.015 0.000 0.812 107 Q CB 2.678 31.371 28.738 -0.075 0.000 1.353 107 Q HN 0.852 nan 8.270 nan 0.000 0.438 108 W N 1.548 122.736 121.300 -0.187 0.000 3.031 108 W HA 0.739 5.398 4.660 -0.001 0.000 0.337 108 W C -2.054 174.271 176.519 -0.323 0.000 1.187 108 W CA -1.016 56.074 57.345 -0.426 0.000 1.166 108 W CB 0.778 29.728 29.460 -0.850 0.000 1.437 108 W HN 0.429 nan 8.180 nan 0.000 0.551 109 L N 3.424 124.682 121.223 0.058 0.000 2.381 109 L HA 0.442 4.782 4.340 0.000 0.000 0.274 109 L C -0.961 175.944 176.870 0.059 0.000 0.988 109 L CA -1.037 53.834 54.840 0.052 0.000 0.824 109 L CB 1.980 44.013 42.059 -0.044 0.000 1.263 109 L HN 0.298 nan 8.230 nan 0.000 0.410 110 L N 2.979 124.287 121.223 0.141 0.000 2.316 110 L HA 0.594 4.934 4.340 0.000 0.000 0.280 110 L C -0.463 176.419 176.870 0.020 0.000 1.006 110 L CA 0.301 55.159 54.840 0.030 0.000 0.836 110 L CB 1.623 43.686 42.059 0.007 0.000 1.221 110 L HN 0.464 nan 8.230 nan 0.000 0.418 111 T N 3.270 117.825 114.554 0.002 0.000 2.794 111 T HA 0.572 4.922 4.350 0.000 0.000 0.280 111 T C -0.138 174.568 174.700 0.011 0.000 0.987 111 T CA -0.382 61.716 62.100 -0.004 0.000 0.993 111 T CB 1.202 70.063 68.868 -0.012 0.000 0.939 111 T HN 0.661 nan 8.240 nan 0.000 0.449 112 S N 1.360 117.058 115.700 -0.004 0.000 2.565 112 S HA 0.650 5.120 4.470 0.000 0.000 0.290 112 S C 0.683 175.284 174.600 0.003 0.000 1.150 112 S CA -0.869 57.337 58.200 0.011 0.000 1.058 112 S CB 1.373 64.564 63.200 -0.015 0.000 1.032 112 S HN 0.899 nan 8.310 nan 0.000 0.510 113 G N 1.830 110.647 108.800 0.028 0.000 2.378 113 G HA2 0.474 4.434 3.960 0.000 0.000 0.255 113 G HA3 0.474 4.434 3.960 0.000 0.000 0.255 113 G C 0.055 174.939 174.900 -0.028 0.000 1.270 113 G CA -0.228 44.871 45.100 -0.001 0.000 0.876 113 G HN 0.708 nan 8.290 nan 0.000 0.521 114 T N -1.165 113.367 114.554 -0.037 0.000 2.838 114 T HA 0.736 5.086 4.350 0.000 0.000 0.292 114 T C 0.494 175.173 174.700 -0.036 0.000 1.113 114 T CA -0.182 61.890 62.100 -0.048 0.000 1.008 114 T CB 1.410 70.235 68.868 -0.072 0.000 1.259 114 T HN 0.794 nan 8.240 nan 0.000 0.520 115 T N -0.808 113.728 114.554 -0.030 0.000 2.788 115 T HA 0.326 4.676 4.350 0.000 0.000 0.287 115 T C 1.123 175.824 174.700 0.002 0.000 1.007 115 T CA -0.557 61.535 62.100 -0.012 0.000 1.005 115 T CB 0.416 69.282 68.868 -0.004 0.000 1.012 115 T HN 0.702 nan 8.240 nan 0.000 0.530 116 E N 0.636 120.844 120.200 0.014 0.000 2.153 116 E HA -0.124 4.226 4.350 0.000 0.000 0.194 116 E C 2.338 178.976 176.600 0.063 0.000 0.988 116 E CA 1.145 57.564 56.400 0.032 0.000 0.811 116 E CB -0.370 29.347 29.700 0.028 0.000 0.746 116 E HN 0.814 nan 8.360 nan 0.000 0.466 117 A N 1.522 124.382 122.820 0.067 0.000 2.066 117 A HA -0.088 4.232 4.320 0.000 0.000 0.218 117 A C 1.569 179.263 177.584 0.183 0.000 1.157 117 A CA 0.861 52.968 52.037 0.117 0.000 0.670 117 A CB 0.003 19.056 19.000 0.089 0.000 0.804 117 A HN 0.074 nan 8.150 nan 0.000 0.453 118 N N -0.412 118.333 118.700 0.074 0.000 2.230 118 N HA 0.241 4.982 4.740 0.000 0.000 0.202 118 N C 1.340 176.741 175.510 -0.183 0.000 1.119 118 N CA 0.737 53.750 53.050 -0.062 0.000 0.851 118 N CB 0.183 38.606 38.487 -0.107 0.000 0.990 118 N HN 0.394 nan 8.380 nan 0.000 0.497 119 A N 1.166 123.968 122.820 -0.032 0.000 2.019 119 A HA -0.124 4.196 4.320 0.000 0.000 0.219 119 A C 1.897 179.454 177.584 -0.045 0.000 1.164 119 A CA 0.842 52.857 52.037 -0.037 0.000 0.644 119 A CB -0.908 18.108 19.000 0.026 0.000 0.805 119 A HN 0.625 nan 8.150 nan 0.000 0.449 120 W N 1.086 122.383 121.300 -0.005 0.000 2.364 120 W HA -0.092 4.566 4.660 -0.003 0.000 0.281 120 W C 0.795 177.310 176.519 -0.007 0.000 1.219 120 W CA 1.419 58.760 57.345 -0.007 0.000 1.220 120 W CB -0.371 29.085 29.460 -0.007 0.000 1.127 120 W HN 0.400 nan 8.180 nan 0.000 0.556 121 K N 1.968 121.813 120.400 -0.925 0.000 2.832 121 K HA 0.163 4.483 4.320 0.000 0.000 0.211 121 K C 0.843 177.192 176.600 -0.418 0.000 1.112 121 K CA 0.558 56.350 56.287 -0.825 0.000 1.108 121 K CB -0.478 31.215 32.500 -1.345 0.000 0.899 121 K HN 0.120 nan 8.250 nan 0.000 0.464 122 S N -0.861 114.688 115.700 -0.252 0.000 2.528 122 S HA 0.073 4.544 4.470 0.000 0.000 0.219 122 S C 0.277 174.820 174.600 -0.094 0.000 0.985 122 S CA -0.072 58.038 58.200 -0.150 0.000 0.914 122 S CB -0.097 63.045 63.200 -0.097 0.000 0.776 122 S HN 0.242 nan 8.310 nan 0.000 0.526 123 T N 2.624 117.129 114.554 -0.083 0.000 2.809 123 T HA 0.600 4.950 4.350 0.000 0.000 0.284 123 T C -0.616 174.064 174.700 -0.033 0.000 0.992 123 T CA -0.598 61.477 62.100 -0.042 0.000 0.957 123 T CB 1.487 70.337 68.868 -0.031 0.000 0.942 123 T HN 0.179 nan 8.240 nan 0.000 0.439 124 L N 2.706 123.936 121.223 0.011 0.000 2.375 124 L HA 0.838 5.178 4.340 0.000 0.000 0.268 124 L C -0.133 176.716 176.870 -0.035 0.000 1.058 124 L CA -1.050 53.804 54.840 0.024 0.000 0.803 124 L CB 1.538 43.684 42.059 0.145 0.000 1.212 124 L HN 0.338 nan 8.230 nan 0.000 0.451 125 V N 0.727 120.495 119.914 -0.244 0.000 2.876 125 V HA 0.986 5.106 4.120 0.000 0.000 0.312 125 V C -0.283 175.200 176.094 -1.018 0.000 1.085 125 V CA 0.166 62.151 62.300 -0.526 0.000 0.945 125 V CB 1.844 33.488 31.823 -0.299 0.000 1.017 125 V HN 0.867 nan 8.190 nan 0.000 0.428 126 G N 3.744 111.510 108.800 -1.724 0.000 2.634 126 G HA2 0.709 4.670 3.960 0.000 0.000 0.309 126 G HA3 0.709 4.670 3.960 0.000 0.000 0.309 126 G C -1.621 172.507 174.900 -1.287 0.000 1.299 126 G CA -0.153 43.962 45.100 -1.641 0.000 0.798 126 G HN 1.609 nan 8.290 nan 0.000 0.490 127 H N -1.517 117.161 119.070 -0.654 0.000 2.974 127 H HA 0.786 5.341 4.556 -0.000 0.000 0.366 127 H C -1.968 173.474 175.328 0.190 0.000 1.155 127 H CA -0.948 54.989 56.048 -0.186 0.000 1.186 127 H CB 2.556 32.246 29.762 -0.120 0.000 1.799 127 H HN 0.335 nan 8.280 nan 0.000 0.541 128 D N 1.303 121.941 120.400 0.396 0.000 2.601 128 D HA 0.460 5.100 4.640 0.000 0.000 0.230 128 D C -0.699 175.685 176.300 0.141 0.000 1.106 128 D CA -0.493 53.650 54.000 0.238 0.000 0.873 128 D CB 2.562 43.526 40.800 0.273 0.000 1.515 128 D HN 0.644 nan 8.370 nan 0.000 0.468 129 T N 1.243 115.770 114.554 -0.045 0.000 2.841 129 T HA 0.518 4.868 4.350 0.000 0.000 0.285 129 T C -0.686 173.969 174.700 -0.074 0.000 0.991 129 T CA -0.450 61.691 62.100 0.068 0.000 0.966 129 T CB 0.433 69.376 68.868 0.126 0.000 0.962 129 T HN 0.065 nan 8.240 nan 0.000 0.438 130 F N 1.608 121.718 119.950 0.268 0.000 2.436 130 F HA 0.520 5.047 4.527 -0.000 0.000 0.340 130 F C 0.976 177.073 175.800 0.495 0.000 1.113 130 F CA -0.713 57.498 58.000 0.351 0.000 1.022 130 F CB 1.811 40.977 39.000 0.277 0.000 1.128 130 F HN 0.339 nan 8.300 nan 0.000 0.466 131 T N 2.817 117.760 114.554 0.649 0.000 2.823 131 T HA 0.283 4.633 4.350 0.000 0.000 0.279 131 T C -0.522 174.413 174.700 0.392 0.000 0.998 131 T CA -0.900 61.489 62.100 0.482 0.000 0.994 131 T CB 1.406 70.444 68.868 0.282 0.000 0.960 131 T HN 0.420 nan 8.240 nan 0.000 0.448 132 K N 2.642 123.042 120.400 -0.000 0.000 2.205 132 K HA 0.531 4.851 4.320 0.000 0.000 0.279 132 K C -0.197 176.222 176.600 -0.303 0.000 1.027 132 K CA -0.496 55.395 56.287 -0.659 0.000 0.932 132 K CB 0.540 32.315 32.500 -1.209 0.000 1.032 132 K HN 0.311 nan 8.250 nan 0.000 0.466 133 V N 0.000 119.738 119.914 -0.293 0.000 2.409 133 V HA 0.000 4.120 4.120 0.000 0.000 0.244 133 V CA 0.000 62.238 62.300 -0.103 0.000 1.235 133 V CB 0.000 31.849 31.823 0.044 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556