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 2r0h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFHILRLEST VDLSEPLKDN GIIVFQSDKL DLEPSPNLGP TGIDNTNVNL DATA SEQUENCE INAKGDVLLH IGIRRRENAF VFNSIPYGES RGPEERIPLE GTFGDRRDPS DATA SEQUENCE ITIFDHPDRY QIMIDYKTVY YYKKRLEGRC EKVSYKINEG QTPPFSDVLG DATA SEQUENCE VTVLYFANVM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.246 176.300 -0.091 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 1 M CB 0.000 32.521 32.600 -0.132 0.000 1.302 2 F N 0.740 120.489 119.950 -0.335 0.000 2.422 2 F HA 0.683 4.676 4.527 -0.891 0.000 0.333 2 F C -0.941 174.530 175.800 -0.549 0.000 1.095 2 F CA 0.035 57.858 58.000 -0.296 0.000 1.038 2 F CB 0.900 39.796 39.000 -0.173 0.000 1.156 2 F HN 0.422 nan 8.300 nan 0.000 0.483 3 H N 4.905 123.441 119.070 -0.890 0.000 2.806 3 H HA 0.474 4.494 4.556 -0.894 0.000 0.367 3 H C -0.988 173.831 175.328 -0.848 0.000 1.136 3 H CA -0.832 54.838 56.048 -0.631 0.000 1.178 3 H CB 1.705 31.245 29.762 -0.371 0.000 1.718 3 H HN 0.369 nan 8.280 nan 0.000 0.540 4 I N 3.004 123.390 120.570 -0.308 0.000 2.315 4 I HA 0.087 3.730 4.170 -0.879 0.000 0.291 4 I C -0.574 175.502 176.117 -0.068 0.000 1.006 4 I CA -0.488 60.711 61.300 -0.169 0.000 1.265 4 I CB 0.843 38.840 38.000 -0.004 0.000 1.387 4 I HN 0.359 nan 8.210 nan 0.000 0.475 5 L N 8.608 129.805 121.223 -0.043 0.000 2.337 5 L HA 0.425 4.238 4.340 -0.879 0.000 0.269 5 L C 0.108 177.076 176.870 0.163 0.000 1.018 5 L CA -0.363 54.508 54.840 0.051 0.000 0.876 5 L CB 0.380 42.467 42.059 0.047 0.000 1.236 5 L HN 0.450 nan 8.230 nan 0.000 0.436 6 R N 3.254 123.835 120.500 0.136 0.000 2.438 6 R HA 0.328 4.141 4.340 -0.879 0.000 0.287 6 R C -0.429 175.952 176.300 0.134 0.000 1.077 6 R CA -0.966 55.216 56.100 0.138 0.000 1.034 6 R CB 0.669 31.010 30.300 0.068 0.000 0.993 6 R HN 0.528 nan 8.270 nan 0.000 0.459 7 L N 3.618 124.867 121.223 0.043 0.000 2.559 7 L HA -0.114 3.699 4.340 -0.879 0.000 0.282 7 L C 0.072 176.822 176.870 -0.199 0.000 1.232 7 L CA 0.889 55.519 54.840 -0.349 0.000 0.885 7 L CB -0.273 41.538 42.059 -0.415 0.000 1.131 7 L HN 0.713 nan 8.230 nan 0.000 0.498 8 E N 1.962 122.028 120.200 -0.223 0.000 2.468 8 E HA -0.170 3.653 4.350 -0.879 0.000 0.264 8 E C -0.483 176.098 176.600 -0.032 0.000 1.069 8 E CA 0.966 57.303 56.400 -0.104 0.000 0.768 8 E CB -1.931 27.713 29.700 -0.095 0.000 1.332 8 E HN 0.859 nan 8.360 nan 0.000 0.398 9 S N -2.322 113.383 115.700 0.008 0.000 2.625 9 S HA 0.765 4.708 4.470 -0.879 0.000 0.271 9 S C -0.320 174.315 174.600 0.059 0.000 1.161 9 S CA -0.602 57.618 58.200 0.033 0.000 0.820 9 S CB 2.876 66.099 63.200 0.037 0.000 1.137 9 S HN -0.047 nan 8.310 nan 0.000 0.470 10 T N 1.392 115.973 114.554 0.045 0.000 2.861 10 T HA 0.717 4.540 4.350 -0.879 0.000 0.287 10 T C -0.506 174.204 174.700 0.017 0.000 1.003 10 T CA -0.567 61.558 62.100 0.041 0.000 0.977 10 T CB 1.319 70.211 68.868 0.039 0.000 0.996 10 T HN 1.437 nan 8.240 nan 0.000 0.448 11 V N -0.022 119.885 119.914 -0.012 0.000 2.604 11 V HA 0.700 4.292 4.120 -0.879 0.000 0.305 11 V C -0.888 175.141 176.094 -0.108 0.000 1.043 11 V CA -1.051 61.217 62.300 -0.053 0.000 0.888 11 V CB 1.891 33.663 31.823 -0.086 0.000 0.995 11 V HN 0.658 nan 8.190 nan 0.000 0.429 12 D N 4.016 124.365 120.400 -0.086 0.000 2.256 12 D HA 0.517 4.629 4.640 -0.879 0.000 0.250 12 D C 0.204 176.400 176.300 -0.174 0.000 1.093 12 D CA 0.047 53.992 54.000 -0.092 0.000 0.882 12 D CB 1.825 42.606 40.800 -0.031 0.000 1.185 12 D HN 0.603 nan 8.370 nan 0.000 0.437 13 L N 0.863 121.974 121.223 -0.186 0.000 2.466 13 L HA 0.103 3.916 4.340 -0.879 0.000 0.257 13 L C 1.725 178.595 176.870 0.001 0.000 1.189 13 L CA -0.408 54.310 54.840 -0.202 0.000 0.813 13 L CB 0.513 42.484 42.059 -0.146 0.000 1.118 13 L HN 0.333 nan 8.230 nan 0.000 0.471 14 S N -0.379 115.387 115.700 0.110 0.000 2.402 14 S HA -0.077 3.866 4.470 -0.879 0.000 0.229 14 S C 0.236 174.869 174.600 0.055 0.000 1.021 14 S CA 0.909 59.167 58.200 0.096 0.000 0.974 14 S CB -0.207 63.058 63.200 0.109 0.000 0.800 14 S HN 0.766 nan 8.310 nan 0.000 0.484 15 E N -0.243 119.988 120.200 0.052 0.000 2.430 15 E HA 0.468 4.291 4.350 -0.879 0.000 0.279 15 E C -3.478 173.146 176.600 0.041 0.000 1.003 15 E CA -2.573 53.852 56.400 0.042 0.000 0.801 15 E CB 0.677 30.407 29.700 0.050 0.000 1.313 15 E HN -0.172 nan 8.360 nan 0.000 0.459 16 P HA 0.019 nan 4.420 nan 0.000 0.267 16 P C -0.719 176.625 177.300 0.073 0.000 1.200 16 P CA -0.460 62.666 63.100 0.043 0.000 0.772 16 P CB 0.304 32.029 31.700 0.041 0.000 0.855 17 L N 3.362 124.629 121.223 0.073 0.000 2.418 17 L HA 0.107 3.920 4.340 -0.879 0.000 0.274 17 L C 0.371 177.334 176.870 0.155 0.000 1.135 17 L CA 0.488 55.392 54.840 0.106 0.000 0.870 17 L CB -0.374 41.716 42.059 0.052 0.000 1.154 17 L HN 0.263 nan 8.230 nan 0.000 0.462 18 K N 3.173 123.733 120.400 0.267 0.000 2.102 18 K HA 0.222 4.015 4.320 -0.879 0.000 0.244 18 K C -0.410 176.329 176.600 0.232 0.000 1.021 18 K CA -0.868 55.539 56.287 0.201 0.000 0.913 18 K CB 0.296 32.840 32.500 0.074 0.000 1.062 18 K HN 0.545 nan 8.250 nan 0.000 0.485 19 D N 2.146 122.637 120.400 0.151 0.000 2.525 19 D HA -0.074 4.039 4.640 -0.879 0.000 0.235 19 D C 0.201 176.631 176.300 0.217 0.000 1.137 19 D CA 0.733 54.824 54.000 0.151 0.000 0.868 19 D CB 0.071 40.940 40.800 0.114 0.000 1.180 19 D HN 0.497 nan 8.370 nan 0.000 0.465 20 N N 0.055 118.875 118.700 0.200 0.000 2.741 20 N HA -0.136 4.076 4.740 -0.879 0.000 0.251 20 N C 0.546 176.021 175.510 -0.057 0.000 1.112 20 N CA 1.121 54.311 53.050 0.234 0.000 0.750 20 N CB -1.420 37.318 38.487 0.418 0.000 1.119 20 N HN 0.573 nan 8.380 nan 0.000 0.561 21 G N 0.061 108.819 108.800 -0.069 0.000 2.636 21 G HA2 0.528 3.961 3.960 -0.879 0.000 0.246 21 G HA3 0.528 3.961 3.960 -0.879 0.000 0.246 21 G C 0.226 174.737 174.900 -0.649 0.000 1.216 21 G CA -0.311 44.481 45.100 -0.515 0.000 0.854 21 G HN 0.268 nan 8.290 nan 0.000 0.572 22 I N 0.235 120.345 120.570 -0.766 0.000 2.545 22 I HA 0.374 4.016 4.170 -0.879 0.000 0.292 22 I C -0.527 175.342 176.117 -0.413 0.000 1.040 22 I CA -0.534 60.396 61.300 -0.617 0.000 1.068 22 I CB 2.276 39.843 38.000 -0.722 0.000 1.251 22 I HN 0.184 nan 8.210 nan 0.000 0.424 23 I N 6.347 126.754 120.570 -0.272 0.000 2.410 23 I HA 0.375 4.017 4.170 -0.879 0.000 0.286 23 I C -0.755 175.212 176.117 -0.250 0.000 1.009 23 I CA -0.830 60.295 61.300 -0.293 0.000 1.111 23 I CB 2.011 39.844 38.000 -0.280 0.000 1.262 23 I HN 0.160 nan 8.210 nan 0.000 0.443 24 V N 6.773 126.515 119.914 -0.287 0.000 2.370 24 V HA 0.378 3.970 4.120 -0.879 0.000 0.283 24 V C -0.507 175.403 176.094 -0.307 0.000 1.023 24 V CA -0.489 61.714 62.300 -0.162 0.000 0.857 24 V CB 1.224 33.029 31.823 -0.030 0.000 0.985 24 V HN 0.377 nan 8.190 nan 0.000 0.443 25 F N 3.440 123.292 119.950 -0.163 0.000 2.361 25 F HA 0.504 4.515 4.527 -0.860 0.000 0.364 25 F C 0.651 176.294 175.800 -0.261 0.000 1.120 25 F CA -0.276 57.582 58.000 -0.237 0.000 1.102 25 F CB 1.145 39.960 39.000 -0.308 0.000 1.183 25 F HN 0.436 nan 8.300 nan 0.000 0.476 26 Q N 2.187 121.938 119.800 -0.081 0.000 2.316 26 Q HA 0.504 4.317 4.340 -0.879 0.000 0.264 26 Q C -0.555 175.376 176.000 -0.114 0.000 0.987 26 Q CA -0.780 54.972 55.803 -0.086 0.000 0.852 26 Q CB 2.445 31.187 28.738 0.006 0.000 1.287 26 Q HN 0.618 nan 8.270 nan 0.000 0.448 27 S N 0.727 116.338 115.700 -0.149 0.000 2.607 27 S HA 0.297 4.240 4.470 -0.879 0.000 0.303 27 S C -0.314 174.291 174.600 0.010 0.000 1.086 27 S CA -0.650 57.500 58.200 -0.082 0.000 0.995 27 S CB 0.983 64.096 63.200 -0.144 0.000 1.084 27 S HN 0.726 nan 8.310 nan 0.000 0.507 28 D N 1.135 121.567 120.400 0.054 0.000 2.395 28 D HA 0.203 4.316 4.640 -0.879 0.000 0.213 28 D C 0.064 176.405 176.300 0.068 0.000 1.110 28 D CA -0.098 53.936 54.000 0.056 0.000 0.835 28 D CB -0.156 40.676 40.800 0.054 0.000 0.965 28 D HN 0.642 nan 8.370 nan 0.000 0.505 29 K N -0.970 119.487 120.400 0.095 0.000 2.533 29 K HA 0.638 4.430 4.320 -0.879 0.000 0.272 29 K C -1.810 174.864 176.600 0.124 0.000 0.985 29 K CA -1.257 55.083 56.287 0.088 0.000 0.876 29 K CB 1.966 34.505 32.500 0.065 0.000 1.452 29 K HN -0.022 nan 8.250 nan 0.000 0.439 30 L N 1.278 122.538 121.223 0.060 0.000 2.470 30 L HA 0.498 4.310 4.340 -0.879 0.000 0.268 30 L C -2.125 174.702 176.870 -0.071 0.000 0.964 30 L CA 0.017 54.858 54.840 0.003 0.000 0.839 30 L CB 2.093 44.170 42.059 0.030 0.000 1.276 30 L HN 0.853 nan 8.230 nan 0.000 0.403 31 D N 4.218 124.517 120.400 -0.170 0.000 2.386 31 D HA 0.299 4.411 4.640 -0.879 0.000 0.247 31 D C 0.192 176.357 176.300 -0.225 0.000 1.336 31 D CA -0.192 53.717 54.000 -0.152 0.000 0.976 31 D CB 0.994 41.717 40.800 -0.128 0.000 1.257 31 D HN 0.600 nan 8.370 nan 0.000 0.570 32 L N 1.632 122.746 121.223 -0.181 0.000 2.554 32 L HA 0.149 3.962 4.340 -0.879 0.000 0.226 32 L C 0.850 177.630 176.870 -0.150 0.000 1.137 32 L CA 0.278 55.002 54.840 -0.193 0.000 0.863 32 L CB 0.023 42.007 42.059 -0.125 0.000 0.985 32 L HN 0.245 nan 8.230 nan 0.000 0.451 33 E N 1.206 121.334 120.200 -0.120 0.000 2.360 33 E HA 0.163 3.985 4.350 -0.879 0.000 0.269 33 E C -2.102 174.428 176.600 -0.116 0.000 1.022 33 E CA -2.014 54.328 56.400 -0.096 0.000 0.887 33 E CB 0.152 29.807 29.700 -0.074 0.000 0.990 33 E HN -0.048 nan 8.360 nan 0.000 0.426 34 P HA -0.047 nan 4.420 nan 0.000 0.269 34 P C -0.121 177.119 177.300 -0.100 0.000 1.215 34 P CA -0.052 62.982 63.100 -0.110 0.000 0.780 34 P CB 0.492 32.138 31.700 -0.090 0.000 0.898 35 S N 3.077 118.713 115.700 -0.107 0.000 2.596 35 S HA 0.021 3.964 4.470 -0.879 0.000 0.298 35 S C -1.274 173.283 174.600 -0.072 0.000 1.255 35 S CA -0.733 57.412 58.200 -0.092 0.000 1.083 35 S CB -0.620 62.523 63.200 -0.094 0.000 0.837 35 S HN 0.253 nan 8.310 nan 0.000 0.499 36 P HA -0.088 nan 4.420 nan 0.000 0.216 36 P C -0.505 176.766 177.300 -0.047 0.000 1.150 36 P CA 1.225 64.295 63.100 -0.050 0.000 0.843 36 P CB -0.020 31.654 31.700 -0.044 0.000 0.787 37 N N -0.502 118.168 118.700 -0.049 0.000 2.426 37 N HA 0.131 4.344 4.740 -0.879 0.000 0.257 37 N C 0.540 176.020 175.510 -0.051 0.000 1.002 37 N CA -0.522 52.501 53.050 -0.046 0.000 0.942 37 N CB 0.844 39.305 38.487 -0.042 0.000 1.112 37 N HN -0.122 nan 8.380 nan 0.000 0.499 38 L N 3.073 124.268 121.223 -0.047 0.000 2.131 38 L HA 0.262 4.075 4.340 -0.879 0.000 0.206 38 L C 1.023 177.866 176.870 -0.046 0.000 1.087 38 L CA 1.502 56.313 54.840 -0.049 0.000 0.767 38 L CB -1.067 40.966 42.059 -0.044 0.000 0.917 38 L HN 0.745 nan 8.230 nan 0.000 0.441 39 G N -1.183 107.593 108.800 -0.040 0.000 2.855 39 G HA2 -0.231 3.202 3.960 -0.879 0.000 0.352 39 G HA3 -0.231 3.202 3.960 -0.879 0.000 0.352 39 G C -1.568 173.312 174.900 -0.034 0.000 1.415 39 G CA -0.165 44.913 45.100 -0.037 0.000 0.871 39 G HN 0.241 nan 8.290 nan 0.000 0.543 40 P HA -0.105 nan 4.420 nan 0.000 0.225 40 P C 1.815 179.097 177.300 -0.029 0.000 1.148 40 P CA 2.478 65.561 63.100 -0.028 0.000 0.779 40 P CB -0.314 31.370 31.700 -0.026 0.000 0.780 41 T N -4.808 109.727 114.554 -0.032 0.000 3.023 41 T HA 0.188 4.011 4.350 -0.879 0.000 0.266 41 T C 1.757 176.437 174.700 -0.033 0.000 1.093 41 T CA 0.937 63.018 62.100 -0.032 0.000 1.129 41 T CB -1.158 67.689 68.868 -0.035 0.000 0.899 41 T HN 0.234 nan 8.240 nan 0.000 0.491 42 G N 1.424 110.203 108.800 -0.034 0.000 2.189 42 G HA2 -0.226 3.206 3.960 -0.879 0.000 0.267 42 G HA3 -0.226 3.206 3.960 -0.879 0.000 0.267 42 G C 0.057 174.934 174.900 -0.038 0.000 0.975 42 G CA 0.426 45.505 45.100 -0.034 0.000 0.644 42 G HN 0.686 nan 8.290 nan 0.000 0.537 43 I N 0.880 121.425 120.570 -0.042 0.000 2.439 43 I HA 0.244 3.887 4.170 -0.879 0.000 0.285 43 I C -0.735 175.348 176.117 -0.057 0.000 1.021 43 I CA -0.936 60.336 61.300 -0.047 0.000 1.091 43 I CB 1.767 39.742 38.000 -0.042 0.000 1.242 43 I HN -0.033 nan 8.210 nan 0.000 0.439 44 D N 6.472 126.830 120.400 -0.069 0.000 2.348 44 D HA 0.041 4.154 4.640 -0.879 0.000 0.259 44 D C -0.721 175.522 176.300 -0.094 0.000 1.296 44 D CA 0.479 54.427 54.000 -0.086 0.000 0.931 44 D CB 0.333 41.074 40.800 -0.098 0.000 1.067 44 D HN 0.442 nan 8.370 nan 0.000 0.503 45 N N 2.497 121.147 118.700 -0.083 0.000 2.500 45 N HA 0.247 4.460 4.740 -0.879 0.000 0.291 45 N C -1.808 173.662 175.510 -0.066 0.000 1.092 45 N CA -0.459 52.549 53.050 -0.070 0.000 0.890 45 N CB 1.458 39.927 38.487 -0.030 0.000 1.466 45 N HN -0.004 nan 8.380 nan 0.000 0.507 46 T N 3.479 117.983 114.554 -0.083 0.000 2.824 46 T HA 0.580 4.403 4.350 -0.879 0.000 0.282 46 T C -0.819 173.870 174.700 -0.017 0.000 0.993 46 T CA -0.822 61.250 62.100 -0.046 0.000 0.967 46 T CB 0.647 69.478 68.868 -0.061 0.000 0.960 46 T HN 0.655 nan 8.240 nan 0.000 0.441 47 N N 0.819 119.531 118.700 0.021 0.000 2.416 47 N HA 0.651 4.863 4.740 -0.879 0.000 0.276 47 N C -1.226 174.261 175.510 -0.038 0.000 1.261 47 N CA -0.780 52.206 53.050 -0.107 0.000 0.790 47 N CB 2.051 40.341 38.487 -0.329 0.000 1.554 47 N HN 0.464 nan 8.380 nan 0.000 0.481 48 V N -1.642 118.122 119.914 -0.249 0.000 2.960 48 V HA 0.771 4.364 4.120 -0.879 0.000 0.315 48 V C -0.854 175.044 176.094 -0.327 0.000 1.087 48 V CA -0.736 61.349 62.300 -0.359 0.000 0.982 48 V CB 1.319 32.568 31.823 -0.957 0.000 1.039 48 V HN 0.863 nan 8.190 nan 0.000 0.437 49 N N 1.588 120.183 118.700 -0.175 0.000 2.331 49 N HA 0.692 4.905 4.740 -0.879 0.000 0.280 49 N C -1.614 173.899 175.510 0.005 0.000 1.155 49 N CA -0.674 52.330 53.050 -0.075 0.000 0.822 49 N CB 2.256 40.762 38.487 0.032 0.000 1.619 49 N HN 0.776 nan 8.380 nan 0.000 0.476 50 L N 2.255 123.464 121.223 -0.024 0.000 2.287 50 L HA 0.606 4.418 4.340 -0.879 0.000 0.287 50 L C -0.716 176.165 176.870 0.020 0.000 1.022 50 L CA -0.571 54.266 54.840 -0.005 0.000 0.814 50 L CB 0.617 42.612 42.059 -0.106 0.000 1.217 50 L HN 0.392 nan 8.230 nan 0.000 0.420 51 I N 2.650 123.241 120.570 0.036 0.000 2.603 51 I HA 0.378 4.020 4.170 -0.879 0.000 0.300 51 I C -0.200 175.939 176.117 0.037 0.000 1.017 51 I CA -0.844 60.483 61.300 0.046 0.000 1.098 51 I CB 2.002 40.031 38.000 0.048 0.000 1.279 51 I HN 0.617 nan 8.210 nan 0.000 0.437 52 N N 3.642 122.365 118.700 0.038 0.000 2.538 52 N HA 0.382 4.594 4.740 -0.879 0.000 0.292 52 N C 0.670 176.170 175.510 -0.016 0.000 1.262 52 N CA -0.401 52.664 53.050 0.024 0.000 0.976 52 N CB 0.533 39.044 38.487 0.041 0.000 1.161 52 N HN 0.644 nan 8.380 nan 0.000 0.598 53 A N 0.172 122.978 122.820 -0.023 0.000 1.908 53 A HA -0.197 3.596 4.320 -0.879 0.000 0.218 53 A C 1.801 179.316 177.584 -0.116 0.000 1.181 53 A CA 1.591 53.596 52.037 -0.053 0.000 0.627 53 A CB -0.833 18.146 19.000 -0.035 0.000 0.818 53 A HN 0.761 nan 8.150 nan 0.000 0.445 54 K N -1.881 118.443 120.400 -0.126 0.000 2.280 54 K HA 0.064 3.857 4.320 -0.879 0.000 0.202 54 K C 1.226 177.534 176.600 -0.486 0.000 1.047 54 K CA 0.669 56.814 56.287 -0.237 0.000 0.942 54 K CB -0.189 32.236 32.500 -0.125 0.000 0.739 54 K HN 0.773 nan 8.250 nan 0.000 0.457 55 G N 1.497 110.131 108.800 -0.276 0.000 2.184 55 G HA2 -0.161 3.272 3.960 -0.879 0.000 0.206 55 G HA3 -0.161 3.272 3.960 -0.879 0.000 0.206 55 G C -0.567 174.407 174.900 0.123 0.000 0.995 55 G CA -0.254 44.727 45.100 -0.199 0.000 0.651 55 G HN 0.208 nan 8.290 nan 0.000 0.511 56 D N 0.453 120.904 120.400 0.086 0.000 2.382 56 D HA 0.394 4.507 4.640 -0.879 0.000 0.245 56 D C 0.618 176.991 176.300 0.122 0.000 1.120 56 D CA 0.042 54.128 54.000 0.143 0.000 0.890 56 D CB 1.880 42.748 40.800 0.114 0.000 1.201 56 D HN 0.089 nan 8.370 nan 0.000 0.433 57 V N 4.086 124.076 119.914 0.127 0.000 2.339 57 V HA 0.032 3.625 4.120 -0.879 0.000 0.261 57 V C 1.648 177.812 176.094 0.116 0.000 1.058 57 V CA -0.188 62.178 62.300 0.109 0.000 0.897 57 V CB 0.435 32.325 31.823 0.112 0.000 1.052 57 V HN 0.456 nan 8.190 nan 0.000 0.480 58 L N 4.374 125.664 121.223 0.111 0.000 2.046 58 L HA 0.011 3.824 4.340 -0.879 0.000 0.208 58 L C 0.578 177.530 176.870 0.137 0.000 1.077 58 L CA 1.428 56.371 54.840 0.172 0.000 0.747 58 L CB -0.076 42.104 42.059 0.201 0.000 0.896 58 L HN 0.469 nan 8.230 nan 0.000 0.432 59 L N -0.990 120.208 121.223 -0.040 0.000 2.505 59 L HA 0.386 4.198 4.340 -0.879 0.000 0.266 59 L C -0.895 175.914 176.870 -0.102 0.000 0.954 59 L CA -0.315 54.403 54.840 -0.202 0.000 0.852 59 L CB 1.485 43.214 42.059 -0.550 0.000 1.282 59 L HN -0.046 nan 8.230 nan 0.000 0.403 60 H N 6.143 125.120 119.070 -0.156 0.000 2.466 60 H HA 0.550 4.580 4.556 -0.877 0.000 0.338 60 H C -1.459 173.833 175.328 -0.060 0.000 1.091 60 H CA -0.638 55.358 56.048 -0.087 0.000 1.207 60 H CB 1.652 31.390 29.762 -0.041 0.000 1.466 60 H HN 0.687 nan 8.280 nan 0.000 0.493 61 I N 4.905 125.215 120.570 -0.435 0.000 2.420 61 I HA 0.259 3.902 4.170 -0.879 0.000 0.282 61 I C 0.383 176.242 176.117 -0.431 0.000 1.019 61 I CA -0.600 60.556 61.300 -0.239 0.000 1.130 61 I CB 1.614 39.564 38.000 -0.082 0.000 1.262 61 I HN 0.604 nan 8.210 nan 0.000 0.454 62 G N 6.451 115.034 108.800 -0.362 0.000 2.388 62 G HA2 0.713 4.146 3.960 -0.879 0.000 0.330 62 G HA3 0.713 4.146 3.960 -0.879 0.000 0.330 62 G C -0.941 173.857 174.900 -0.170 0.000 1.142 62 G CA -0.406 44.553 45.100 -0.235 0.000 0.908 62 G HN 0.322 nan 8.290 nan 0.000 0.473 63 I N 1.824 122.283 120.570 -0.186 0.000 2.321 63 I HA 0.412 4.055 4.170 -0.879 0.000 0.291 63 I C -0.022 175.917 176.117 -0.297 0.000 0.998 63 I CA -0.786 60.308 61.300 -0.344 0.000 1.227 63 I CB 1.626 39.423 38.000 -0.338 0.000 1.368 63 I HN 0.175 nan 8.210 nan 0.000 0.466 64 R N 6.695 127.001 120.500 -0.323 0.000 2.363 64 R HA 0.376 4.189 4.340 -0.879 0.000 0.297 64 R C 0.849 177.018 176.300 -0.218 0.000 1.208 64 R CA -0.428 55.539 56.100 -0.221 0.000 1.121 64 R CB 0.789 30.989 30.300 -0.166 0.000 1.124 64 R HN 0.579 nan 8.270 nan 0.000 0.561 65 R N 0.577 120.951 120.500 -0.210 0.000 2.115 65 R HA -0.009 3.804 4.340 -0.879 0.000 0.230 65 R C 1.403 177.626 176.300 -0.129 0.000 1.111 65 R CA 1.290 57.280 56.100 -0.184 0.000 0.976 65 R CB 0.179 30.360 30.300 -0.198 0.000 0.870 65 R HN 0.257 nan 8.270 nan 0.000 0.445 66 R N 0.296 120.729 120.500 -0.112 0.000 2.275 66 R HA -0.014 3.798 4.340 -0.879 0.000 0.199 66 R C 0.930 177.186 176.300 -0.072 0.000 0.989 66 R CA 0.718 56.768 56.100 -0.082 0.000 1.016 66 R CB 0.291 30.548 30.300 -0.073 0.000 0.918 66 R HN 0.335 nan 8.270 nan 0.000 0.473 67 E N -0.017 120.132 120.200 -0.085 0.000 2.526 67 E HA 0.035 3.858 4.350 -0.879 0.000 0.208 67 E C -0.376 176.182 176.600 -0.069 0.000 0.997 67 E CA -0.223 56.135 56.400 -0.070 0.000 0.961 67 E CB 0.339 29.995 29.700 -0.073 0.000 1.030 67 E HN 0.243 nan 8.360 nan 0.000 0.483 68 N N 0.627 119.275 118.700 -0.087 0.000 2.738 68 N HA -0.224 3.989 4.740 -0.879 0.000 0.249 68 N C -1.182 174.283 175.510 -0.075 0.000 1.047 68 N CA 0.198 53.204 53.050 -0.073 0.000 0.707 68 N CB -0.572 37.896 38.487 -0.032 0.000 0.937 68 N HN 0.230 nan 8.380 nan 0.000 0.545 69 A N 0.268 123.000 122.820 -0.147 0.000 2.610 69 A HA 0.707 4.500 4.320 -0.879 0.000 0.291 69 A C -1.368 176.041 177.584 -0.292 0.000 1.086 69 A CA -0.585 51.371 52.037 -0.134 0.000 0.677 69 A CB 0.852 19.807 19.000 -0.075 0.000 1.278 69 A HN 0.175 nan 8.150 nan 0.000 0.414 70 F N 0.322 120.141 119.950 -0.219 0.000 2.422 70 F HA 0.597 4.599 4.527 -0.875 0.000 0.333 70 F C 0.156 175.579 175.800 -0.628 0.000 1.095 70 F CA -0.325 57.411 58.000 -0.441 0.000 1.038 70 F CB 2.254 40.913 39.000 -0.569 0.000 1.156 70 F HN 0.289 nan 8.300 nan 0.000 0.483 71 V N 4.358 123.996 119.914 -0.459 0.000 2.444 71 V HA 0.398 3.991 4.120 -0.879 0.000 0.294 71 V C -0.840 175.011 176.094 -0.404 0.000 1.022 71 V CA -0.849 61.252 62.300 -0.331 0.000 0.850 71 V CB 1.281 33.058 31.823 -0.076 0.000 0.992 71 V HN 0.435 nan 8.190 nan 0.000 0.426 72 F N 3.848 123.828 119.950 0.049 0.000 2.480 72 F HA 0.740 4.741 4.527 -0.877 0.000 0.329 72 F C 0.393 176.251 175.800 0.097 0.000 1.091 72 F CA -0.463 57.528 58.000 -0.017 0.000 0.972 72 F CB 1.784 40.730 39.000 -0.091 0.000 1.150 72 F HN 0.501 nan 8.300 nan 0.000 0.467 73 N N -0.303 118.505 118.700 0.179 0.000 3.261 73 N HA 0.449 4.662 4.740 -0.879 0.000 0.248 73 N C -1.928 173.690 175.510 0.179 0.000 1.498 73 N CA -0.556 52.645 53.050 0.253 0.000 0.884 73 N CB 2.081 40.642 38.487 0.122 0.000 1.428 73 N HN 0.398 nan 8.380 nan 0.000 0.517 74 S N 0.383 116.228 115.700 0.241 0.000 2.538 74 S HA 0.730 4.672 4.470 -0.879 0.000 0.288 74 S C -1.082 173.594 174.600 0.127 0.000 1.108 74 S CA -0.391 57.933 58.200 0.207 0.000 0.971 74 S CB 1.106 64.487 63.200 0.302 0.000 1.041 74 S HN 0.381 nan 8.310 nan 0.000 0.483 75 I N 3.441 124.070 120.570 0.099 0.000 2.476 75 I HA 0.380 4.023 4.170 -0.879 0.000 0.281 75 I C -2.694 173.479 176.117 0.093 0.000 1.040 75 I CA -2.070 59.270 61.300 0.066 0.000 1.094 75 I CB 1.375 39.385 38.000 0.017 0.000 1.219 75 I HN 0.290 nan 8.210 nan 0.000 0.450 76 P HA -0.016 nan 4.420 nan 0.000 0.269 76 P C -0.657 176.728 177.300 0.142 0.000 1.209 76 P CA -0.139 63.033 63.100 0.120 0.000 0.776 76 P CB 0.267 32.025 31.700 0.097 0.000 0.876 77 Y N 2.427 122.746 120.300 0.033 0.000 2.804 77 Y HA 0.121 4.144 4.550 -0.878 0.000 0.338 77 Y C 1.685 177.597 175.900 0.020 0.000 1.252 77 Y CA 1.574 59.689 58.100 0.026 0.000 1.576 77 Y CB -0.673 37.803 38.460 0.027 0.000 1.223 77 Y HN 0.806 nan 8.280 nan 0.000 0.536 78 G N 3.646 112.261 108.800 -0.308 0.000 2.168 78 G HA2 -0.285 3.148 3.960 -0.879 0.000 0.263 78 G HA3 -0.285 3.148 3.960 -0.879 0.000 0.263 78 G C 0.009 174.844 174.900 -0.108 0.000 0.977 78 G CA 0.436 45.370 45.100 -0.277 0.000 0.659 78 G HN 0.621 nan 8.290 nan 0.000 0.533 79 E N -0.094 120.078 120.200 -0.046 0.000 2.303 79 E HA 0.645 4.468 4.350 -0.879 0.000 0.254 79 E C 0.563 177.154 176.600 -0.016 0.000 0.979 79 E CA -0.269 56.122 56.400 -0.015 0.000 0.843 79 E CB 1.214 30.925 29.700 0.018 0.000 1.245 79 E HN 0.390 nan 8.360 nan 0.000 0.413 80 S N 0.009 115.704 115.700 -0.008 0.000 2.645 80 S HA 0.295 4.238 4.470 -0.879 0.000 0.266 80 S C 0.284 174.882 174.600 -0.004 0.000 1.258 80 S CA -0.985 57.208 58.200 -0.013 0.000 0.990 80 S CB 0.661 63.854 63.200 -0.012 0.000 0.967 80 S HN 0.569 nan 8.310 nan 0.000 0.556 81 R N 0.178 120.668 120.500 -0.018 0.000 2.784 81 R HA 0.500 4.313 4.340 -0.879 0.000 0.266 81 R C 0.702 177.015 176.300 0.021 0.000 1.044 81 R CA -0.282 55.811 56.100 -0.013 0.000 1.151 81 R CB -0.467 29.805 30.300 -0.047 0.000 1.037 81 R HN 0.724 nan 8.270 nan 0.000 0.478 82 G N 0.836 109.666 108.800 0.051 0.000 2.510 82 G HA2 0.378 3.810 3.960 -0.879 0.000 0.280 82 G HA3 0.378 3.810 3.960 -0.879 0.000 0.280 82 G C -2.210 172.733 174.900 0.072 0.000 1.386 82 G CA -1.422 43.721 45.100 0.072 0.000 1.047 82 G HN 0.617 nan 8.290 nan 0.000 0.527 83 P HA 0.207 nan 4.420 nan 0.000 0.275 83 P C -0.584 176.788 177.300 0.120 0.000 1.228 83 P CA -0.046 63.103 63.100 0.082 0.000 0.786 83 P CB 1.274 33.020 31.700 0.076 0.000 0.927 84 E N 1.322 121.582 120.200 0.101 0.000 2.343 84 E HA 0.188 4.010 4.350 -0.879 0.000 0.269 84 E C -0.200 176.498 176.600 0.164 0.000 1.047 84 E CA -0.340 56.136 56.400 0.126 0.000 0.874 84 E CB 0.772 30.510 29.700 0.064 0.000 1.033 84 E HN 0.414 nan 8.360 nan 0.000 0.409 85 E N 2.730 123.073 120.200 0.238 0.000 2.155 85 E HA 0.333 4.156 4.350 -0.879 0.000 0.264 85 E C -0.710 175.973 176.600 0.138 0.000 0.886 85 E CA -0.452 56.103 56.400 0.257 0.000 0.752 85 E CB 1.596 31.562 29.700 0.444 0.000 1.133 85 E HN 0.217 nan 8.360 nan 0.000 0.414 86 R N 2.395 122.937 120.500 0.070 0.000 2.803 86 R HA 0.669 4.482 4.340 -0.879 0.000 0.276 86 R C -0.197 176.121 176.300 0.030 0.000 0.978 86 R CA -0.738 55.352 56.100 -0.016 0.000 0.939 86 R CB 1.756 32.051 30.300 -0.007 0.000 1.179 86 R HN 0.531 nan 8.270 nan 0.000 0.472 87 I N -1.965 118.627 120.570 0.037 0.000 2.865 87 I HA 0.635 4.278 4.170 -0.879 0.000 0.302 87 I C -2.787 173.424 176.117 0.157 0.000 1.140 87 I CA -3.223 58.159 61.300 0.136 0.000 1.021 87 I CB 2.571 40.691 38.000 0.200 0.000 1.233 87 I HN 0.285 nan 8.210 nan 0.000 0.427 88 P HA 0.095 nan 4.420 nan 0.000 0.269 88 P C 0.158 177.590 177.300 0.220 0.000 1.215 88 P CA -0.338 62.839 63.100 0.129 0.000 0.780 88 P CB 0.835 32.597 31.700 0.104 0.000 0.898 89 L N 1.863 123.162 121.223 0.128 0.000 2.202 89 L HA 0.171 3.984 4.340 -0.879 0.000 0.205 89 L C 0.826 177.815 176.870 0.198 0.000 1.083 89 L CA 1.306 56.217 54.840 0.118 0.000 0.790 89 L CB -0.883 41.066 42.059 -0.183 0.000 0.942 89 L HN 0.311 nan 8.230 nan 0.000 0.452 90 E N -0.677 119.593 120.200 0.115 0.000 2.442 90 E HA 0.326 4.149 4.350 -0.879 0.000 0.262 90 E C 0.929 177.603 176.600 0.123 0.000 1.004 90 E CA 0.998 57.464 56.400 0.110 0.000 0.928 90 E CB 0.125 29.864 29.700 0.066 0.000 0.937 90 E HN 0.478 nan 8.360 nan 0.000 0.446 91 G N 2.250 111.119 108.800 0.115 0.000 2.148 91 G HA2 -0.322 3.111 3.960 -0.879 0.000 0.254 91 G HA3 -0.322 3.111 3.960 -0.879 0.000 0.254 91 G C 0.758 175.700 174.900 0.070 0.000 0.981 91 G CA 0.909 46.061 45.100 0.087 0.000 0.670 91 G HN 0.670 nan 8.290 nan 0.000 0.528 92 T N -2.652 111.955 114.554 0.088 0.000 3.111 92 T HA 0.548 4.371 4.350 -0.879 0.000 0.236 92 T C 1.189 175.789 174.700 -0.167 0.000 0.984 92 T CA 0.623 62.679 62.100 -0.073 0.000 1.195 92 T CB 0.208 69.014 68.868 -0.104 0.000 0.929 92 T HN 0.241 nan 8.240 nan 0.000 0.431 93 F N 1.399 121.442 119.950 0.155 0.000 2.362 93 F HA 0.677 4.675 4.527 -0.881 0.000 0.311 93 F C 1.938 177.786 175.800 0.080 0.000 1.161 93 F CA 0.457 58.530 58.000 0.121 0.000 1.085 93 F CB 0.756 39.847 39.000 0.152 0.000 1.311 93 F HN 0.489 nan 8.300 nan 0.000 0.524 94 G N -0.064 108.905 108.800 0.282 0.000 3.180 94 G HA2 -0.231 3.202 3.960 -0.879 0.000 0.197 94 G HA3 -0.231 3.202 3.960 -0.879 0.000 0.197 94 G C 0.683 175.654 174.900 0.117 0.000 1.149 94 G CA -0.043 45.155 45.100 0.163 0.000 0.847 94 G HN 0.497 nan 8.290 nan 0.000 0.469 95 D N 1.379 121.841 120.400 0.102 0.000 2.378 95 D HA 0.123 4.236 4.640 -0.879 0.000 0.222 95 D C 0.977 177.324 176.300 0.080 0.000 0.980 95 D CA 0.828 54.875 54.000 0.078 0.000 0.907 95 D CB 0.144 40.983 40.800 0.065 0.000 0.899 95 D HN 0.271 nan 8.370 nan 0.000 0.527 96 R N -0.104 120.454 120.500 0.096 0.000 2.538 96 R HA 0.329 4.141 4.340 -0.879 0.000 0.292 96 R C 0.704 177.061 176.300 0.094 0.000 1.008 96 R CA -0.427 55.726 56.100 0.088 0.000 0.896 96 R CB 1.371 31.718 30.300 0.077 0.000 1.187 96 R HN -0.065 nan 8.270 nan 0.000 0.440 97 R N 0.641 121.185 120.500 0.074 0.000 2.276 97 R HA -0.042 3.770 4.340 -0.879 0.000 0.203 97 R C -0.210 176.133 176.300 0.072 0.000 1.017 97 R CA 0.941 57.081 56.100 0.068 0.000 1.010 97 R CB 0.252 30.583 30.300 0.052 0.000 0.900 97 R HN 0.505 nan 8.270 nan 0.000 0.469 98 D N 0.511 120.953 120.400 0.070 0.000 2.456 98 D HA 0.169 4.282 4.640 -0.879 0.000 0.287 98 D C -2.627 173.700 176.300 0.045 0.000 1.186 98 D CA -2.244 51.791 54.000 0.057 0.000 0.916 98 D CB 0.971 41.800 40.800 0.049 0.000 1.029 98 D HN -0.081 nan 8.370 nan 0.000 0.498 99 P HA 0.108 nan 4.420 nan 0.000 0.269 99 P C -0.200 177.061 177.300 -0.065 0.000 1.215 99 P CA -0.055 63.105 63.100 0.100 0.000 0.780 99 P CB 1.048 32.924 31.700 0.293 0.000 0.898 100 S N 1.054 116.689 115.700 -0.108 0.000 2.569 100 S HA 0.714 4.656 4.470 -0.879 0.000 0.280 100 S C -0.674 173.824 174.600 -0.170 0.000 1.111 100 S CA -0.894 57.181 58.200 -0.209 0.000 0.887 100 S CB 1.144 64.132 63.200 -0.354 0.000 1.095 100 S HN 0.307 nan 8.310 nan 0.000 0.476 101 I N 2.030 122.540 120.570 -0.098 0.000 2.410 101 I HA 0.384 4.026 4.170 -0.879 0.000 0.286 101 I C -0.638 175.512 176.117 0.056 0.000 1.009 101 I CA -0.337 60.941 61.300 -0.036 0.000 1.111 101 I CB 2.156 40.131 38.000 -0.041 0.000 1.262 101 I HN 0.652 nan 8.210 nan 0.000 0.443 102 T N 6.939 121.496 114.554 0.006 0.000 2.823 102 T HA 0.512 4.334 4.350 -0.879 0.000 0.279 102 T C -0.409 174.327 174.700 0.060 0.000 0.998 102 T CA -0.413 61.722 62.100 0.058 0.000 0.994 102 T CB 1.953 70.879 68.868 0.097 0.000 0.960 102 T HN 0.367 nan 8.240 nan 0.000 0.448 103 I N 3.570 124.181 120.570 0.069 0.000 2.406 103 I HA 0.559 4.202 4.170 -0.879 0.000 0.290 103 I C -1.651 174.527 176.117 0.100 0.000 0.999 103 I CA -1.007 60.346 61.300 0.088 0.000 1.124 103 I CB 1.001 39.029 38.000 0.048 0.000 1.289 103 I HN 0.531 nan 8.210 nan 0.000 0.441 104 F N 7.037 126.996 119.950 0.014 0.000 2.404 104 F HA 0.362 4.508 4.527 -0.636 0.000 0.354 104 F C 0.032 175.752 175.800 -0.134 0.000 1.122 104 F CA -0.727 57.221 58.000 -0.086 0.000 1.080 104 F CB 0.979 39.937 39.000 -0.070 0.000 1.131 104 F HN 0.518 nan 8.300 nan 0.000 0.471 105 D N 4.538 125.040 120.400 0.170 0.000 2.345 105 D HA 0.201 4.314 4.640 -0.879 0.000 0.247 105 D C -0.747 175.529 176.300 -0.039 0.000 1.108 105 D CA 0.378 54.453 54.000 0.125 0.000 0.894 105 D CB 0.422 41.287 40.800 0.108 0.000 1.203 105 D HN 0.483 nan 8.370 nan 0.000 0.430 106 H N 2.127 121.294 119.070 0.163 0.000 2.946 106 H HA 0.214 4.261 4.556 -0.848 0.000 0.365 106 H C -1.798 173.530 175.328 -0.000 0.000 1.197 106 H CA -1.615 54.499 56.048 0.110 0.000 1.131 106 H CB 1.247 31.047 29.762 0.063 0.000 1.849 106 H HN 0.256 nan 8.280 nan 0.000 0.555 107 P HA -0.196 nan 4.420 nan 0.000 0.217 107 P C 0.692 177.991 177.300 -0.002 0.000 1.162 107 P CA 2.106 65.235 63.100 0.049 0.000 0.901 107 P CB 0.263 31.988 31.700 0.043 0.000 0.793 108 D N -2.704 117.691 120.400 -0.009 0.000 2.503 108 D HA 0.069 4.182 4.640 -0.879 0.000 0.218 108 D C 0.453 176.722 176.300 -0.052 0.000 1.183 108 D CA -0.186 53.791 54.000 -0.038 0.000 0.827 108 D CB 0.133 40.913 40.800 -0.034 0.000 1.034 108 D HN 0.281 nan 8.370 nan 0.000 0.510 109 R N -1.709 118.764 120.500 -0.044 0.000 2.716 109 R HA 0.522 4.335 4.340 -0.879 0.000 0.271 109 R C -1.772 174.546 176.300 0.030 0.000 1.028 109 R CA -0.926 55.181 56.100 0.011 0.000 0.883 109 R CB 0.508 30.863 30.300 0.093 0.000 1.250 109 R HN -0.193 nan 8.270 nan 0.000 0.465 110 Y N 0.615 121.102 120.300 0.312 0.000 2.341 110 Y HA 0.296 4.308 4.550 -0.898 0.000 0.337 110 Y C 0.018 176.051 175.900 0.221 0.000 1.014 110 Y CA -0.578 57.681 58.100 0.264 0.000 1.111 110 Y CB 2.213 40.782 38.460 0.182 0.000 1.194 110 Y HN 0.535 nan 8.280 nan 0.000 0.462 111 Q N 4.213 124.240 119.800 0.378 0.000 2.303 111 Q HA 0.547 4.360 4.340 -0.879 0.000 0.257 111 Q C -1.454 174.528 176.000 -0.030 0.000 0.941 111 Q CA -0.338 55.472 55.803 0.012 0.000 0.931 111 Q CB 0.623 29.479 28.738 0.198 0.000 1.215 111 Q HN 0.722 nan 8.270 nan 0.000 0.437 112 I N 5.053 125.502 120.570 -0.201 0.000 2.378 112 I HA 0.368 4.011 4.170 -0.879 0.000 0.291 112 I C -0.321 175.691 176.117 -0.176 0.000 0.992 112 I CA -0.558 60.649 61.300 -0.154 0.000 1.154 112 I CB 1.516 39.367 38.000 -0.248 0.000 1.315 112 I HN 0.584 nan 8.210 nan 0.000 0.448 113 M N 6.494 126.027 119.600 -0.112 0.000 2.528 113 M HA 0.581 4.533 4.480 -0.879 0.000 0.321 113 M C -1.065 175.126 176.300 -0.182 0.000 1.153 113 M CA -0.832 54.397 55.300 -0.119 0.000 0.951 113 M CB 2.817 35.408 32.600 -0.015 0.000 1.705 113 M HN 0.269 nan 8.290 nan 0.000 0.451 114 I N 2.392 122.815 120.570 -0.246 0.000 2.418 114 I HA 0.237 3.880 4.170 -0.879 0.000 0.287 114 I C -0.439 175.508 176.117 -0.283 0.000 1.008 114 I CA -0.217 60.877 61.300 -0.343 0.000 1.104 114 I CB 1.362 39.005 38.000 -0.596 0.000 1.264 114 I HN 0.758 nan 8.210 nan 0.000 0.438 115 D N 6.565 126.765 120.400 -0.335 0.000 2.708 115 D HA -0.274 3.839 4.640 -0.879 0.000 0.236 115 D C 0.043 176.188 176.300 -0.258 0.000 1.146 115 D CA 0.868 54.653 54.000 -0.359 0.000 0.662 115 D CB -1.301 39.428 40.800 -0.117 0.000 1.059 115 D HN 0.628 nan 8.370 nan 0.000 0.428 116 Y N -3.282 117.006 120.300 -0.021 0.000 4.604 116 Y HA -0.318 3.697 4.550 -0.891 0.000 0.230 116 Y C 1.076 176.968 175.900 -0.013 0.000 1.066 116 Y CA 1.295 59.388 58.100 -0.012 0.000 1.990 116 Y CB -2.008 36.454 38.460 0.002 0.000 1.619 116 Y HN 0.369 nan 8.280 nan 0.000 0.649 117 K N 0.931 121.354 120.400 0.039 0.000 2.274 117 K HA 0.503 4.296 4.320 -0.879 0.000 0.262 117 K C -0.145 176.430 176.600 -0.042 0.000 0.961 117 K CA -0.422 55.873 56.287 0.013 0.000 0.833 117 K CB 1.150 33.645 32.500 -0.009 0.000 1.102 117 K HN 0.022 nan 8.250 nan 0.000 0.436 118 T N 2.991 117.524 114.554 -0.034 0.000 2.853 118 T HA 0.046 3.869 4.350 -0.879 0.000 0.298 118 T C 1.134 175.766 174.700 -0.112 0.000 0.978 118 T CA -0.333 61.702 62.100 -0.108 0.000 1.152 118 T CB 0.805 69.591 68.868 -0.136 0.000 0.914 118 T HN 0.543 nan 8.240 nan 0.000 0.539 119 V N 1.108 120.931 119.914 -0.152 0.000 3.570 119 V HA 0.509 4.102 4.120 -0.879 0.000 0.257 119 V C -0.184 175.928 176.094 0.030 0.000 1.272 119 V CA 0.073 62.323 62.300 -0.082 0.000 1.079 119 V CB -0.454 31.270 31.823 -0.166 0.000 0.829 119 V HN 0.743 nan 8.190 nan 0.000 0.454 120 Y N -0.631 119.492 120.300 -0.296 0.000 2.565 120 Y HA 0.638 4.658 4.550 -0.883 0.000 0.330 120 Y C -1.994 173.659 175.900 -0.413 0.000 1.150 120 Y CA -1.607 56.329 58.100 -0.273 0.000 1.055 120 Y CB 1.784 40.031 38.460 -0.355 0.000 1.337 120 Y HN 0.100 nan 8.280 nan 0.000 0.457 121 Y N 4.607 124.606 120.300 -0.501 0.000 2.328 121 Y HA 0.385 4.407 4.550 -0.881 0.000 0.333 121 Y C -1.271 174.466 175.900 -0.273 0.000 0.958 121 Y CA -0.786 57.154 58.100 -0.266 0.000 1.167 121 Y CB 1.294 39.605 38.460 -0.248 0.000 1.151 121 Y HN 0.540 nan 8.280 nan 0.000 0.470 122 Y N 4.547 124.889 120.300 0.070 0.000 2.331 122 Y HA 0.356 4.378 4.550 -0.880 0.000 0.338 122 Y C -0.101 175.904 175.900 0.176 0.000 0.976 122 Y CA -1.305 56.908 58.100 0.188 0.000 1.137 122 Y CB 0.756 39.343 38.460 0.212 0.000 1.172 122 Y HN 0.484 nan 8.280 nan 0.000 0.478 123 K N 6.379 126.628 120.400 -0.252 0.000 2.379 123 K HA 0.122 3.914 4.320 -0.879 0.000 0.284 123 K C -0.394 176.096 176.600 -0.184 0.000 1.044 123 K CA -0.288 55.890 56.287 -0.183 0.000 0.974 123 K CB 0.458 32.844 32.500 -0.189 0.000 0.962 123 K HN 0.719 nan 8.250 nan 0.000 0.474 124 K N 3.300 123.705 120.400 0.009 0.000 2.414 124 K HA -0.037 3.756 4.320 -0.879 0.000 0.272 124 K C 0.778 177.429 176.600 0.084 0.000 0.993 124 K CA 0.470 56.833 56.287 0.126 0.000 0.964 124 K CB 0.674 33.190 32.500 0.027 0.000 0.925 124 K HN 0.612 nan 8.250 nan 0.000 0.487 125 R N 1.174 121.780 120.500 0.177 0.000 2.492 125 R HA 0.233 4.046 4.340 -0.879 0.000 0.219 125 R C 0.104 176.480 176.300 0.127 0.000 0.886 125 R CA -0.032 56.143 56.100 0.126 0.000 1.003 125 R CB 0.441 30.835 30.300 0.156 0.000 1.345 125 R HN 0.370 nan 8.270 nan 0.000 0.631 126 L N 1.114 122.435 121.223 0.164 0.000 2.319 126 L HA 0.411 4.223 4.340 -0.879 0.000 0.267 126 L C -0.006 176.936 176.870 0.119 0.000 1.011 126 L CA -0.934 53.986 54.840 0.133 0.000 0.818 126 L CB 2.042 44.189 42.059 0.147 0.000 1.316 126 L HN -0.031 nan 8.230 nan 0.000 0.432 127 E N 0.535 120.790 120.200 0.090 0.000 2.342 127 E HA 0.583 4.406 4.350 -0.879 0.000 0.257 127 E C -0.124 176.524 176.600 0.079 0.000 1.150 127 E CA -0.245 56.200 56.400 0.075 0.000 0.926 127 E CB 1.235 30.968 29.700 0.055 0.000 1.074 127 E HN 0.790 nan 8.360 nan 0.000 0.449 128 G N 0.838 109.680 108.800 0.069 0.000 2.712 128 G HA2 -0.175 3.258 3.960 -0.879 0.000 0.686 128 G HA3 -0.175 3.258 3.960 -0.879 0.000 0.686 128 G C -0.818 174.132 174.900 0.083 0.000 1.181 128 G CA -0.908 44.230 45.100 0.065 0.000 0.762 128 G HN 0.384 nan 8.290 nan 0.000 0.641 129 R N -0.351 120.191 120.500 0.070 0.000 2.531 129 R HA 0.507 4.320 4.340 -0.879 0.000 0.273 129 R C 0.857 177.204 176.300 0.080 0.000 1.070 129 R CA -0.082 56.068 56.100 0.083 0.000 1.112 129 R CB 1.340 31.680 30.300 0.067 0.000 1.049 129 R HN 0.797 nan 8.270 nan 0.000 0.508 130 C N 2.313 121.670 119.300 0.096 0.000 2.629 130 C HA 0.081 4.014 4.460 -0.879 0.000 0.410 130 C C 0.922 175.928 174.990 0.027 0.000 1.339 130 C CA 0.160 59.218 59.018 0.066 0.000 1.810 130 C CB -0.643 27.137 27.740 0.067 0.000 2.549 130 C HN 0.836 nan 8.230 nan 0.000 0.589 131 E N 2.335 122.539 120.200 0.006 0.000 2.571 131 E HA 0.158 3.980 4.350 -0.879 0.000 0.222 131 E C -0.287 176.287 176.600 -0.043 0.000 0.904 131 E CA 0.129 56.520 56.400 -0.014 0.000 1.157 131 E CB 0.579 30.274 29.700 -0.007 0.000 1.158 131 E HN 0.697 nan 8.360 nan 0.000 0.540 132 K N 0.726 121.104 120.400 -0.037 0.000 2.536 132 K HA 0.524 4.317 4.320 -0.879 0.000 0.269 132 K C -0.981 175.602 176.600 -0.028 0.000 0.965 132 K CA -0.856 55.401 56.287 -0.049 0.000 0.860 132 K CB 3.082 35.571 32.500 -0.019 0.000 1.423 132 K HN -0.089 nan 8.250 nan 0.000 0.438 133 V N -1.924 117.972 119.914 -0.029 0.000 2.962 133 V HA 0.860 4.453 4.120 -0.879 0.000 0.313 133 V C -0.667 175.482 176.094 0.092 0.000 1.099 133 V CA -0.622 61.715 62.300 0.062 0.000 0.971 133 V CB 1.653 33.530 31.823 0.090 0.000 1.028 133 V HN 0.947 nan 8.190 nan 0.000 0.430 134 S N 2.148 117.931 115.700 0.138 0.000 2.661 134 S HA 0.845 4.788 4.470 -0.879 0.000 0.285 134 S C -1.497 173.223 174.600 0.200 0.000 1.138 134 S CA -0.646 57.637 58.200 0.138 0.000 0.855 134 S CB 2.312 65.570 63.200 0.096 0.000 1.136 134 S HN 1.830 nan 8.310 nan 0.000 0.484 135 Y N 1.142 121.458 120.300 0.025 0.000 2.317 135 Y HA 0.631 4.657 4.550 -0.873 0.000 0.325 135 Y C -1.447 174.456 175.900 0.006 0.000 1.066 135 Y CA -1.207 56.897 58.100 0.006 0.000 1.203 135 Y CB 0.875 39.363 38.460 0.046 0.000 1.127 135 Y HN 0.799 nan 8.280 nan 0.000 0.451 136 K N 6.177 126.593 120.400 0.026 0.000 2.400 136 K HA 0.661 4.453 4.320 -0.879 0.000 0.246 136 K C -1.492 175.034 176.600 -0.125 0.000 0.995 136 K CA -0.958 55.276 56.287 -0.089 0.000 0.840 136 K CB 3.277 35.778 32.500 0.002 0.000 1.293 136 K HN 0.814 nan 8.250 nan 0.000 0.445 137 I N 0.757 121.250 120.570 -0.128 0.000 2.841 137 I HA 0.254 3.897 4.170 -0.879 0.000 0.298 137 I C -1.206 174.864 176.117 -0.078 0.000 1.304 137 I CA -0.785 60.449 61.300 -0.111 0.000 1.019 137 I CB 2.167 40.069 38.000 -0.163 0.000 1.282 137 I HN 0.408 nan 8.210 nan 0.000 0.432 138 N N 4.692 123.355 118.700 -0.063 0.000 2.492 138 N HA 0.035 4.248 4.740 -0.879 0.000 0.260 138 N C -0.496 174.979 175.510 -0.058 0.000 1.215 138 N CA 0.076 53.095 53.050 -0.052 0.000 0.923 138 N CB 0.463 38.922 38.487 -0.047 0.000 1.092 138 N HN 0.550 nan 8.380 nan 0.000 0.448 139 E N 0.537 120.707 120.200 -0.049 0.000 2.708 139 E HA -0.031 3.791 4.350 -0.879 0.000 0.260 139 E C 0.728 177.299 176.600 -0.048 0.000 0.937 139 E CA 0.763 57.134 56.400 -0.047 0.000 0.953 139 E CB -0.071 29.606 29.700 -0.038 0.000 0.915 139 E HN 0.773 nan 8.360 nan 0.000 0.487 140 G N 3.315 112.086 108.800 -0.049 0.000 2.155 140 G HA2 -0.326 3.107 3.960 -0.879 0.000 0.257 140 G HA3 -0.326 3.107 3.960 -0.879 0.000 0.257 140 G C 0.067 174.935 174.900 -0.054 0.000 0.983 140 G CA 0.733 45.804 45.100 -0.047 0.000 0.676 140 G HN 0.585 nan 8.290 nan 0.000 0.528 141 Q N -0.193 119.569 119.800 -0.064 0.000 2.195 141 Q HA 0.665 4.478 4.340 -0.879 0.000 0.250 141 Q C 0.258 176.210 176.000 -0.080 0.000 0.988 141 Q CA -0.080 55.679 55.803 -0.072 0.000 0.911 141 Q CB 1.389 30.078 28.738 -0.081 0.000 1.258 141 Q HN 0.456 nan 8.270 nan 0.000 0.475 142 T N -1.345 113.159 114.554 -0.084 0.000 2.829 142 T HA 0.602 4.425 4.350 -0.879 0.000 0.280 142 T C -2.548 172.088 174.700 -0.108 0.000 0.999 142 T CA -2.046 60.004 62.100 -0.084 0.000 0.983 142 T CB 1.500 70.327 68.868 -0.069 0.000 0.968 142 T HN 0.293 nan 8.240 nan 0.000 0.446 143 P HA 0.358 nan 4.420 nan 0.000 0.278 143 P C -2.121 175.051 177.300 -0.214 0.000 1.266 143 P CA -1.862 61.159 63.100 -0.132 0.000 0.807 143 P CB 0.596 32.283 31.700 -0.020 0.000 1.094 144 P HA 0.104 nan 4.420 nan 0.000 0.241 144 P C -0.103 176.814 177.300 -0.639 0.000 1.191 144 P CA 0.821 63.532 63.100 -0.648 0.000 0.771 144 P CB 0.144 31.212 31.700 -1.052 0.000 0.929 145 F N -0.210 119.715 119.950 -0.040 0.000 2.712 145 F HA 0.366 4.371 4.527 -0.869 0.000 0.367 145 F C 1.248 177.079 175.800 0.052 0.000 1.132 145 F CA -1.272 56.718 58.000 -0.017 0.000 1.066 145 F CB 0.289 39.273 39.000 -0.026 0.000 1.416 145 F HN -0.360 nan 8.300 nan 0.000 0.515 146 S N -0.269 115.603 115.700 0.286 0.000 2.573 146 S HA 0.009 3.952 4.470 -0.879 0.000 0.277 146 S C 0.352 175.110 174.600 0.263 0.000 1.346 146 S CA -0.290 58.025 58.200 0.192 0.000 1.034 146 S CB 0.617 63.898 63.200 0.136 0.000 0.879 146 S HN 0.669 nan 8.310 nan 0.000 0.528 147 D N -0.115 120.394 120.400 0.181 0.000 2.378 147 D HA 0.038 4.151 4.640 -0.879 0.000 0.227 147 D C 0.113 176.559 176.300 0.242 0.000 1.012 147 D CA 0.050 54.156 54.000 0.176 0.000 0.905 147 D CB -0.405 40.431 40.800 0.060 0.000 0.895 147 D HN 0.280 nan 8.370 nan 0.000 0.532 148 V N 0.333 120.390 119.914 0.239 0.000 2.760 148 V HA 0.411 4.004 4.120 -0.879 0.000 0.309 148 V C -0.446 175.734 176.094 0.144 0.000 1.077 148 V CA -0.933 61.486 62.300 0.198 0.000 0.910 148 V CB 2.352 34.249 31.823 0.122 0.000 1.008 148 V HN 0.037 nan 8.190 nan 0.000 0.424 149 L N 2.639 123.910 121.223 0.080 0.000 2.354 149 L HA 0.836 4.649 4.340 -0.879 0.000 0.269 149 L C 0.530 177.364 176.870 -0.061 0.000 1.005 149 L CA -0.683 54.134 54.840 -0.040 0.000 0.819 149 L CB 2.186 44.136 42.059 -0.182 0.000 1.311 149 L HN 0.775 nan 8.230 nan 0.000 0.423 150 G N 1.235 110.006 108.800 -0.049 0.000 2.322 150 G HA2 0.552 3.984 3.960 -0.879 0.000 0.309 150 G HA3 0.552 3.984 3.960 -0.879 0.000 0.309 150 G C -0.890 173.863 174.900 -0.245 0.000 1.121 150 G CA -0.251 44.784 45.100 -0.108 0.000 0.886 150 G HN 0.255 nan 8.290 nan 0.000 0.447 151 V N 2.325 121.934 119.914 -0.510 0.000 2.448 151 V HA 0.547 4.140 4.120 -0.879 0.000 0.295 151 V C -0.004 175.887 176.094 -0.339 0.000 1.025 151 V CA -0.559 61.459 62.300 -0.470 0.000 0.859 151 V CB 1.820 33.301 31.823 -0.569 0.000 0.988 151 V HN 0.756 nan 8.190 nan 0.000 0.431 152 T N 4.251 118.671 114.554 -0.223 0.000 2.812 152 T HA 0.527 4.349 4.350 -0.879 0.000 0.282 152 T C -0.398 174.207 174.700 -0.159 0.000 0.990 152 T CA -0.405 61.647 62.100 -0.080 0.000 0.960 152 T CB 1.686 70.568 68.868 0.024 0.000 0.948 152 T HN 0.314 nan 8.240 nan 0.000 0.438 153 V N 6.077 125.925 119.914 -0.110 0.000 2.370 153 V HA 0.654 4.247 4.120 -0.879 0.000 0.279 153 V C 0.054 176.006 176.094 -0.235 0.000 1.029 153 V CA -0.569 61.613 62.300 -0.197 0.000 0.870 153 V CB 0.458 32.215 31.823 -0.109 0.000 0.984 153 V HN 0.768 nan 8.190 nan 0.000 0.451 154 L N 2.996 123.971 121.223 -0.414 0.000 2.397 154 L HA 0.844 4.656 4.340 -0.879 0.000 0.251 154 L C -1.741 174.679 176.870 -0.750 0.000 1.064 154 L CA -1.029 53.571 54.840 -0.399 0.000 0.859 154 L CB 2.311 44.235 42.059 -0.225 0.000 1.468 154 L HN 0.405 nan 8.230 nan 0.000 0.411 155 Y N -1.023 119.183 120.300 -0.157 0.000 2.536 155 Y HA 0.478 4.824 4.550 -0.339 0.000 0.347 155 Y C 0.630 176.470 175.900 -0.100 0.000 1.000 155 Y CA -0.455 57.560 58.100 -0.142 0.000 1.051 155 Y CB 1.731 40.166 38.460 -0.042 0.000 1.259 155 Y HN 0.490 nan 8.280 nan 0.000 0.468 156 F N 0.891 120.878 119.950 0.062 0.000 2.087 156 F HA -0.348 3.707 4.527 -0.787 0.000 0.299 156 F C 2.323 178.171 175.800 0.079 0.000 1.100 156 F CA 2.119 60.168 58.000 0.083 0.000 1.226 156 F CB -0.239 38.857 39.000 0.159 0.000 0.983 156 F HN 0.714 nan 8.300 nan 0.000 0.479 157 A N -0.233 122.761 122.820 0.291 0.000 2.070 157 A HA -0.201 3.592 4.320 -0.879 0.000 0.220 157 A C 1.881 179.536 177.584 0.118 0.000 1.159 157 A CA 1.799 53.938 52.037 0.170 0.000 0.656 157 A CB -0.639 18.430 19.000 0.115 0.000 0.800 157 A HN 0.397 nan 8.150 nan 0.000 0.453 158 N N -0.076 118.693 118.700 0.115 0.000 2.331 158 N HA -0.085 4.128 4.740 -0.879 0.000 0.180 158 N C 1.376 176.905 175.510 0.031 0.000 1.019 158 N CA 1.709 54.797 53.050 0.065 0.000 0.881 158 N CB -0.155 38.367 38.487 0.057 0.000 0.972 158 N HN 0.554 nan 8.380 nan 0.000 0.435 159 V N -2.883 117.051 119.914 0.034 0.000 3.342 159 V HA 0.374 3.967 4.120 -0.879 0.000 0.322 159 V C 0.345 176.473 176.094 0.057 0.000 1.370 159 V CA 0.007 62.315 62.300 0.014 0.000 1.170 159 V CB -0.217 31.582 31.823 -0.040 0.000 1.101 159 V HN -0.106 nan 8.190 nan 0.000 0.442 160 M N 0.000 119.648 119.600 0.080 0.000 2.572 160 M HA 0.000 3.953 4.480 -0.879 0.000 0.227 160 M CA 0.000 55.348 55.300 0.080 0.000 0.988 160 M CB 0.000 32.672 32.600 0.120 0.000 1.302 160 M HN 0.000 nan 8.290 nan 0.000 0.411