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 3a76_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSDLDRLASR AAIQDLYSDK LIAVDKRQEG RLASIWWDDA EWTIEGIGTY DATA SEQUENCE KGPEGALDLA NNVLWPMFHE CIHYGTNLRL EFVSADKVNG IGDVLLLGNL DATA SEQUENCE VEGNQSILIA AVFTDEYERR DGVWKFSKRN ACTNYFTPLA GIHFAPP 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 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 S N -0.997 114.682 115.700 -0.036 0.000 2.527 2 S HA 0.014 4.554 4.470 0.116 0.000 0.222 2 S C 0.628 175.182 174.600 -0.077 0.000 0.985 2 S CA 0.966 59.138 58.200 -0.047 0.000 0.921 2 S CB -0.144 63.029 63.200 -0.045 0.000 0.772 2 S HN 0.597 nan 8.310 nan 0.000 0.529 3 D N 1.956 122.312 120.400 -0.074 0.000 2.123 3 D HA 0.024 4.734 4.640 0.116 0.000 0.200 3 D C 1.885 178.134 176.300 -0.084 0.000 0.976 3 D CA 0.666 54.611 54.000 -0.093 0.000 0.831 3 D CB -0.324 40.432 40.800 -0.072 0.000 0.974 3 D HN 0.339 nan 8.370 nan 0.000 0.469 4 L N 0.750 121.940 121.223 -0.055 0.000 2.046 4 L HA -0.221 4.188 4.340 0.116 0.000 0.208 4 L C 2.061 178.911 176.870 -0.033 0.000 1.077 4 L CA 1.422 56.238 54.840 -0.040 0.000 0.747 4 L CB -0.095 41.949 42.059 -0.025 0.000 0.896 4 L HN -0.058 nan 8.230 nan 0.000 0.432 5 D N -0.492 119.891 120.400 -0.029 0.000 2.117 5 D HA -0.267 4.442 4.640 0.116 0.000 0.197 5 D C 2.308 178.596 176.300 -0.019 0.000 0.987 5 D CA 1.216 55.217 54.000 0.003 0.000 0.829 5 D CB 0.071 40.879 40.800 0.013 0.000 0.961 5 D HN 0.069 nan 8.370 nan 0.000 0.460 6 R N -0.561 119.859 120.500 -0.133 0.000 2.115 6 R HA -0.022 4.387 4.340 0.116 0.000 0.226 6 R C 1.947 178.121 176.300 -0.209 0.000 1.100 6 R CA 0.589 56.495 56.100 -0.323 0.000 0.980 6 R CB -0.051 29.950 30.300 -0.499 0.000 0.875 6 R HN 0.210 nan 8.270 nan 0.000 0.445 7 L N 0.189 121.336 121.223 -0.126 0.000 2.109 7 L HA 0.020 4.430 4.340 0.116 0.000 0.207 7 L C 2.410 179.245 176.870 -0.059 0.000 1.086 7 L CA 1.779 56.568 54.840 -0.085 0.000 0.760 7 L CB -1.330 40.688 42.059 -0.069 0.000 0.910 7 L HN 0.291 nan 8.230 nan 0.000 0.437 8 A N -1.008 121.795 122.820 -0.029 0.000 1.969 8 A HA -0.139 4.251 4.320 0.116 0.000 0.218 8 A C 2.543 180.130 177.584 0.005 0.000 1.169 8 A CA 1.754 53.792 52.037 0.002 0.000 0.635 8 A CB -0.342 18.681 19.000 0.039 0.000 0.810 8 A HN 0.418 nan 8.150 nan 0.000 0.445 9 S N -0.509 115.205 115.700 0.024 0.000 2.371 9 S HA -0.094 4.445 4.470 0.116 0.000 0.224 9 S C 2.052 176.440 174.600 -0.354 0.000 1.029 9 S CA 1.112 59.259 58.200 -0.088 0.000 0.978 9 S CB -0.261 63.072 63.200 0.221 0.000 0.833 9 S HN 0.623 nan 8.310 nan 0.000 0.466 10 R N 1.409 121.829 120.500 -0.133 0.000 2.091 10 R HA -0.063 4.347 4.340 0.116 0.000 0.238 10 R C 2.542 178.689 176.300 -0.256 0.000 1.136 10 R CA 1.399 57.389 56.100 -0.183 0.000 0.959 10 R CB -0.521 29.736 30.300 -0.072 0.000 0.856 10 R HN 0.401 nan 8.270 nan 0.000 0.437 11 A N 1.228 123.938 122.820 -0.183 0.000 1.873 11 A HA -0.082 4.308 4.320 0.116 0.000 0.215 11 A C 2.400 179.869 177.584 -0.192 0.000 1.186 11 A CA 1.577 53.522 52.037 -0.153 0.000 0.616 11 A CB -0.723 18.220 19.000 -0.094 0.000 0.823 11 A HN 0.393 nan 8.150 nan 0.000 0.442 12 A N -0.148 122.543 122.820 -0.215 0.000 1.908 12 A HA -0.107 4.283 4.320 0.116 0.000 0.218 12 A C 2.101 179.463 177.584 -0.370 0.000 1.181 12 A CA 1.650 53.556 52.037 -0.219 0.000 0.627 12 A CB -0.589 18.340 19.000 -0.117 0.000 0.818 12 A HN 0.511 nan 8.150 nan 0.000 0.445 13 I N -1.022 119.181 120.570 -0.611 0.000 2.500 13 I HA -0.190 4.050 4.170 0.116 0.000 0.252 13 I C 2.638 178.397 176.117 -0.598 0.000 1.142 13 I CA 1.440 62.227 61.300 -0.854 0.000 1.451 13 I CB -0.179 37.056 38.000 -1.276 0.000 1.093 13 I HN 0.440 nan 8.210 nan 0.000 0.430 14 Q N 1.227 120.786 119.800 -0.402 0.000 2.167 14 Q HA -0.213 4.196 4.340 0.116 0.000 0.202 14 Q C 1.563 177.489 176.000 -0.124 0.000 0.970 14 Q CA 1.714 57.372 55.803 -0.243 0.000 0.855 14 Q CB -0.042 28.576 28.738 -0.199 0.000 0.911 14 Q HN 0.351 nan 8.270 nan 0.000 0.438 15 D N -0.285 120.021 120.400 -0.155 0.000 2.144 15 D HA -0.090 4.620 4.640 0.116 0.000 0.200 15 D C 1.760 177.994 176.300 -0.110 0.000 0.978 15 D CA 0.893 54.829 54.000 -0.107 0.000 0.833 15 D CB -0.031 40.706 40.800 -0.105 0.000 0.961 15 D HN 0.320 nan 8.370 nan 0.000 0.470 16 L N -0.431 120.683 121.223 -0.181 0.000 2.093 16 L HA -0.176 4.233 4.340 0.116 0.000 0.208 16 L C 2.396 179.256 176.870 -0.017 0.000 1.085 16 L CA 0.902 55.635 54.840 -0.178 0.000 0.755 16 L CB -0.455 41.366 42.059 -0.398 0.000 0.904 16 L HN 0.045 nan 8.230 nan 0.000 0.435 17 Y N 0.290 120.490 120.300 -0.167 0.000 2.145 17 Y HA -0.263 4.355 4.550 0.114 0.000 0.286 17 Y C 2.801 178.663 175.900 -0.062 0.000 1.145 17 Y CA 1.893 59.971 58.100 -0.037 0.000 1.148 17 Y CB -0.014 38.401 38.460 -0.076 0.000 0.981 17 Y HN 0.053 nan 8.280 nan 0.000 0.507 18 S N -0.037 115.719 115.700 0.092 0.000 2.371 18 S HA -0.167 4.372 4.470 0.116 0.000 0.224 18 S C 1.521 176.073 174.600 -0.080 0.000 1.029 18 S CA 1.244 59.453 58.200 0.014 0.000 0.978 18 S CB -0.375 62.849 63.200 0.042 0.000 0.833 18 S HN 0.507 nan 8.310 nan 0.000 0.466 19 D N 1.353 121.702 120.400 -0.086 0.000 2.158 19 D HA -0.143 4.566 4.640 0.116 0.000 0.197 19 D C 1.913 178.115 176.300 -0.164 0.000 0.995 19 D CA 1.222 55.157 54.000 -0.108 0.000 0.846 19 D CB -0.255 40.477 40.800 -0.113 0.000 0.941 19 D HN 0.350 nan 8.370 nan 0.000 0.456 20 K N 0.341 120.590 120.400 -0.251 0.000 2.026 20 K HA -0.130 4.260 4.320 0.116 0.000 0.208 20 K C 1.884 178.275 176.600 -0.349 0.000 1.048 20 K CA 0.865 56.914 56.287 -0.396 0.000 0.929 20 K CB -0.419 31.685 32.500 -0.660 0.000 0.713 20 K HN -0.036 nan 8.250 nan 0.000 0.439 21 L N 1.010 122.024 121.223 -0.348 0.000 2.027 21 L HA -0.015 4.395 4.340 0.116 0.000 0.206 21 L C 2.313 179.090 176.870 -0.154 0.000 1.074 21 L CA 1.543 56.192 54.840 -0.319 0.000 0.745 21 L CB -0.689 41.230 42.059 -0.233 0.000 0.898 21 L HN 0.254 nan 8.230 nan 0.000 0.433 22 I N -0.784 119.723 120.570 -0.105 0.000 2.127 22 I HA -0.335 3.905 4.170 0.116 0.000 0.241 22 I C 2.604 178.713 176.117 -0.014 0.000 1.075 22 I CA 1.354 62.622 61.300 -0.053 0.000 1.334 22 I CB -0.578 37.394 38.000 -0.048 0.000 1.040 22 I HN 0.226 nan 8.210 nan 0.000 0.405 23 A N 0.382 123.197 122.820 -0.008 0.000 1.892 23 A HA -0.191 4.199 4.320 0.116 0.000 0.218 23 A C 2.437 180.160 177.584 0.232 0.000 1.188 23 A CA 2.216 54.303 52.037 0.083 0.000 0.631 23 A CB -1.119 17.924 19.000 0.071 0.000 0.822 23 A HN 0.259 nan 8.150 nan 0.000 0.447 24 V N 0.540 120.581 119.914 0.211 0.000 2.343 24 V HA -0.232 3.958 4.120 0.116 0.000 0.247 24 V C 2.150 178.482 176.094 0.397 0.000 1.051 24 V CA 2.298 64.855 62.300 0.428 0.000 1.036 24 V CB -0.811 31.119 31.823 0.178 0.000 0.654 24 V HN 0.509 nan 8.190 nan 0.000 0.451 25 D N -0.085 120.416 120.400 0.169 0.000 2.123 25 D HA -0.097 4.613 4.640 0.116 0.000 0.200 25 D C 2.097 178.393 176.300 -0.006 0.000 0.976 25 D CA 1.033 55.082 54.000 0.081 0.000 0.831 25 D CB -0.150 40.662 40.800 0.019 0.000 0.974 25 D HN 0.276 nan 8.370 nan 0.000 0.469 26 K N -0.006 120.381 120.400 -0.022 0.000 2.393 26 K HA 0.217 4.607 4.320 0.116 0.000 0.193 26 K C -0.203 176.297 176.600 -0.166 0.000 1.026 26 K CA -0.099 56.141 56.287 -0.078 0.000 1.064 26 K CB 0.257 32.726 32.500 -0.052 0.000 0.833 26 K HN -0.003 nan 8.250 nan 0.000 0.521 27 R N 0.840 121.204 120.500 -0.225 0.000 3.209 27 R HA -0.201 4.209 4.340 0.116 0.000 0.252 27 R C -1.052 175.039 176.300 -0.348 0.000 0.958 27 R CA 0.327 56.042 56.100 -0.642 0.000 0.651 27 R CB -2.288 27.337 30.300 -1.124 0.000 1.142 27 R HN 0.317 nan 8.270 nan 0.000 0.441 28 Q N 0.279 120.066 119.800 -0.023 0.000 2.425 28 Q HA 0.154 4.564 4.340 0.116 0.000 0.254 28 Q C 0.463 176.573 176.000 0.183 0.000 1.032 28 Q CA -0.437 55.390 55.803 0.040 0.000 0.798 28 Q CB 1.408 30.161 28.738 0.024 0.000 1.210 28 Q HN 0.259 nan 8.270 nan 0.000 0.491 29 E N 1.746 122.067 120.200 0.201 0.000 2.051 29 E HA -0.182 4.237 4.350 0.116 0.000 0.192 29 E C 1.733 178.437 176.600 0.173 0.000 0.991 29 E CA 1.216 57.782 56.400 0.277 0.000 0.799 29 E CB 0.105 29.948 29.700 0.237 0.000 0.748 29 E HN 0.839 nan 8.360 nan 0.000 0.449 30 G N 1.483 110.350 108.800 0.111 0.000 2.433 30 G HA2 -0.338 3.692 3.960 0.116 0.000 0.216 30 G HA3 -0.338 3.692 3.960 0.116 0.000 0.216 30 G C 1.555 176.491 174.900 0.060 0.000 1.186 30 G CA 1.023 46.169 45.100 0.076 0.000 0.779 30 G HN 0.137 nan 8.290 nan 0.000 0.543 31 R N -0.205 120.324 120.500 0.048 0.000 2.096 31 R HA -0.094 4.316 4.340 0.116 0.000 0.240 31 R C 2.419 178.727 176.300 0.013 0.000 1.139 31 R CA 1.786 57.896 56.100 0.017 0.000 0.952 31 R CB -0.654 29.651 30.300 0.009 0.000 0.854 31 R HN 0.325 nan 8.270 nan 0.000 0.436 32 L N 0.357 121.627 121.223 0.079 0.000 2.046 32 L HA -0.007 4.403 4.340 0.116 0.000 0.208 32 L C 2.281 179.264 176.870 0.189 0.000 1.077 32 L CA 2.203 57.111 54.840 0.112 0.000 0.747 32 L CB -0.735 41.445 42.059 0.201 0.000 0.896 32 L HN 0.353 nan 8.230 nan 0.000 0.432 33 A N -1.095 121.832 122.820 0.179 0.000 1.930 33 A HA -0.165 4.225 4.320 0.116 0.000 0.217 33 A C 2.389 180.071 177.584 0.164 0.000 1.175 33 A CA 1.563 53.730 52.037 0.216 0.000 0.627 33 A CB -1.033 18.055 19.000 0.146 0.000 0.815 33 A HN 0.630 nan 8.150 nan 0.000 0.443 34 S N 0.356 116.085 115.700 0.048 0.000 2.547 34 S HA -0.058 4.481 4.470 0.116 0.000 0.235 34 S C 1.490 176.001 174.600 -0.148 0.000 0.980 34 S CA 1.027 59.209 58.200 -0.031 0.000 0.941 34 S CB -0.840 62.337 63.200 -0.039 0.000 0.763 34 S HN 0.834 nan 8.310 nan 0.000 0.532 35 I N -4.006 116.405 120.570 -0.264 0.000 3.883 35 I HA 0.485 4.725 4.170 0.116 0.000 0.326 35 I C -0.344 175.432 176.117 -0.569 0.000 1.283 35 I CA -0.927 60.088 61.300 -0.474 0.000 1.161 35 I CB -0.134 37.514 38.000 -0.587 0.000 1.012 35 I HN 0.139 nan 8.210 nan 0.000 0.421 36 W N 0.960 122.172 121.300 -0.147 0.000 2.632 36 W HA 0.511 5.225 4.660 0.090 0.000 0.328 36 W C -0.549 175.891 176.519 -0.132 0.000 1.044 36 W CA -0.824 56.451 57.345 -0.116 0.000 1.225 36 W CB 0.386 29.823 29.460 -0.039 0.000 1.396 36 W HN -0.080 nan 8.180 nan 0.000 0.499 37 W N 2.804 124.302 121.300 0.329 0.000 2.112 37 W HA 0.009 4.690 4.660 0.035 0.000 0.349 37 W C 1.300 177.935 176.519 0.194 0.000 1.289 37 W CA -0.324 57.147 57.345 0.210 0.000 1.256 37 W CB 0.458 30.016 29.460 0.163 0.000 1.148 37 W HN 0.389 nan 8.180 nan 0.000 0.590 38 D N 0.743 121.408 120.400 0.442 0.000 2.149 38 D HA -0.203 4.507 4.640 0.116 0.000 0.198 38 D C 1.515 177.935 176.300 0.200 0.000 0.990 38 D CA 1.680 55.831 54.000 0.253 0.000 0.839 38 D CB -0.327 40.585 40.800 0.187 0.000 0.948 38 D HN 0.416 nan 8.370 nan 0.000 0.460 39 D N -0.185 120.345 120.400 0.217 0.000 2.339 39 D HA 0.117 4.827 4.640 0.116 0.000 0.217 39 D C 0.370 176.781 176.300 0.185 0.000 1.050 39 D CA -0.154 53.937 54.000 0.151 0.000 0.856 39 D CB -0.476 40.382 40.800 0.097 0.000 0.922 39 D HN 0.020 nan 8.370 nan 0.000 0.518 40 A N 0.574 123.562 122.820 0.279 0.000 2.462 40 A HA 0.280 4.670 4.320 0.116 0.000 0.243 40 A C 0.105 177.790 177.584 0.168 0.000 1.076 40 A CA -0.187 52.037 52.037 0.311 0.000 0.773 40 A CB 0.273 19.580 19.000 0.511 0.000 1.010 40 A HN 0.190 nan 8.150 nan 0.000 0.493 41 E N 1.167 121.464 120.200 0.161 0.000 2.185 41 E HA 0.210 4.630 4.350 0.116 0.000 0.261 41 E C -1.613 175.065 176.600 0.129 0.000 0.879 41 E CA -0.302 56.152 56.400 0.090 0.000 0.756 41 E CB 1.588 31.335 29.700 0.078 0.000 1.152 41 E HN 0.658 nan 8.360 nan 0.000 0.416 42 W N 4.001 125.159 121.300 -0.237 0.000 2.314 42 W HA 0.322 5.049 4.660 0.112 0.000 0.310 42 W C -1.057 175.405 176.519 -0.096 0.000 1.075 42 W CA -0.740 56.440 57.345 -0.275 0.000 1.253 42 W CB 1.148 30.148 29.460 -0.768 0.000 1.238 42 W HN 0.208 nan 8.180 nan 0.000 0.440 43 T N 7.935 122.629 114.554 0.234 0.000 2.807 43 T HA 0.563 4.983 4.350 0.116 0.000 0.279 43 T C -0.352 174.396 174.700 0.080 0.000 0.993 43 T CA -0.478 61.665 62.100 0.072 0.000 0.970 43 T CB 1.061 69.984 68.868 0.092 0.000 0.950 43 T HN 0.217 nan 8.240 nan 0.000 0.441 44 I N 2.687 123.226 120.570 -0.051 0.000 2.382 44 I HA 0.276 4.516 4.170 0.116 0.000 0.286 44 I C 0.511 176.640 176.117 0.021 0.000 1.002 44 I CA -0.799 60.513 61.300 0.019 0.000 1.135 44 I CB 1.628 39.590 38.000 -0.064 0.000 1.288 44 I HN 0.552 nan 8.210 nan 0.000 0.448 45 E N 4.265 124.497 120.200 0.054 0.000 2.415 45 E HA 0.177 4.597 4.350 0.116 0.000 0.263 45 E C 1.027 177.630 176.600 0.004 0.000 0.995 45 E CA 0.869 57.286 56.400 0.028 0.000 0.915 45 E CB 0.551 30.274 29.700 0.039 0.000 0.951 45 E HN 0.960 nan 8.360 nan 0.000 0.449 46 G N 2.863 111.654 108.800 -0.016 0.000 2.176 46 G HA2 -0.273 3.756 3.960 0.116 0.000 0.253 46 G HA3 -0.273 3.756 3.960 0.116 0.000 0.253 46 G C 0.638 175.512 174.900 -0.042 0.000 0.979 46 G CA 0.357 45.435 45.100 -0.037 0.000 0.641 46 G HN 0.578 nan 8.290 nan 0.000 0.530 47 I N -0.828 119.723 120.570 -0.031 0.000 3.990 47 I HA 0.530 4.770 4.170 0.116 0.000 0.275 47 I C 1.253 177.367 176.117 -0.005 0.000 1.157 47 I CA 0.724 62.009 61.300 -0.025 0.000 1.338 47 I CB 1.185 39.160 38.000 -0.042 0.000 1.588 47 I HN 0.873 nan 8.210 nan 0.000 0.441 48 G N 0.559 109.354 108.800 -0.008 0.000 2.369 48 G HA2 0.089 4.119 3.960 0.116 0.000 0.295 48 G HA3 0.089 4.119 3.960 0.116 0.000 0.295 48 G C -1.117 173.748 174.900 -0.057 0.000 1.298 48 G CA -0.697 44.363 45.100 -0.067 0.000 0.940 48 G HN -0.118 nan 8.290 nan 0.000 0.536 49 T N 0.588 115.028 114.554 -0.190 0.000 2.794 49 T HA 0.696 5.116 4.350 0.116 0.000 0.280 49 T C -1.335 173.163 174.700 -0.337 0.000 0.987 49 T CA 0.033 62.047 62.100 -0.142 0.000 0.993 49 T CB 1.046 69.853 68.868 -0.101 0.000 0.939 49 T HN 0.434 nan 8.240 nan 0.000 0.449 50 Y N 1.430 121.594 120.300 -0.227 0.000 2.477 50 Y HA 0.473 5.090 4.550 0.112 0.000 0.347 50 Y C 0.279 176.060 175.900 -0.198 0.000 0.981 50 Y CA -1.170 56.785 58.100 -0.242 0.000 1.033 50 Y CB 1.830 40.066 38.460 -0.372 0.000 1.245 50 Y HN 0.345 nan 8.280 nan 0.000 0.455 51 K N 2.252 122.637 120.400 -0.025 0.000 2.274 51 K HA 0.634 5.024 4.320 0.116 0.000 0.262 51 K C 0.180 176.761 176.600 -0.031 0.000 0.961 51 K CA -0.473 55.797 56.287 -0.029 0.000 0.833 51 K CB 1.843 34.333 32.500 -0.016 0.000 1.102 51 K HN 0.913 nan 8.250 nan 0.000 0.436 52 G N 3.997 112.782 108.800 -0.025 0.000 2.806 52 G HA2 -0.236 3.793 3.960 0.116 0.000 0.236 52 G HA3 -0.236 3.793 3.960 0.116 0.000 0.236 52 G C -1.943 172.921 174.900 -0.060 0.000 1.387 52 G CA -0.842 44.280 45.100 0.036 0.000 0.884 52 G HN 0.414 nan 8.290 nan 0.000 0.560 53 P HA -0.075 nan 4.420 nan 0.000 0.216 53 P C 1.617 178.937 177.300 0.034 0.000 1.154 53 P CA 1.954 65.119 63.100 0.108 0.000 0.865 53 P CB 0.053 31.848 31.700 0.158 0.000 0.789 54 E N -0.779 119.438 120.200 0.028 0.000 2.072 54 E HA -0.068 4.351 4.350 0.116 0.000 0.191 54 E C 2.284 178.880 176.600 -0.007 0.000 0.985 54 E CA 1.530 57.941 56.400 0.019 0.000 0.801 54 E CB -1.444 28.272 29.700 0.027 0.000 0.750 54 E HN 0.173 nan 8.360 nan 0.000 0.452 55 G N 0.628 109.417 108.800 -0.018 0.000 2.446 55 G HA2 -0.290 3.740 3.960 0.116 0.000 0.217 55 G HA3 -0.290 3.740 3.960 0.116 0.000 0.217 55 G C 1.708 176.539 174.900 -0.115 0.000 1.168 55 G CA 1.346 46.458 45.100 0.020 0.000 0.771 55 G HN 0.416 nan 8.290 nan 0.000 0.551 56 A N 0.555 123.251 122.820 -0.207 0.000 1.917 56 A HA -0.008 4.382 4.320 0.116 0.000 0.219 56 A C 2.472 179.980 177.584 -0.126 0.000 1.182 56 A CA 1.557 53.508 52.037 -0.145 0.000 0.633 56 A CB -0.467 18.369 19.000 -0.273 0.000 0.819 56 A HN 0.376 nan 8.150 nan 0.000 0.448 57 L N -0.752 120.417 121.223 -0.091 0.000 2.093 57 L HA -0.166 4.243 4.340 0.116 0.000 0.208 57 L C 2.466 179.235 176.870 -0.167 0.000 1.085 57 L CA 1.450 56.231 54.840 -0.098 0.000 0.755 57 L CB -0.579 41.485 42.059 0.009 0.000 0.904 57 L HN 0.442 nan 8.230 nan 0.000 0.435 58 D N 0.639 120.957 120.400 -0.137 0.000 2.088 58 D HA -0.238 4.472 4.640 0.116 0.000 0.191 58 D C 2.118 178.228 176.300 -0.317 0.000 0.992 58 D CA 1.455 55.384 54.000 -0.118 0.000 0.831 58 D CB -0.126 40.701 40.800 0.045 0.000 0.973 58 D HN 0.084 nan 8.370 nan 0.000 0.447 59 L N 0.774 121.575 121.223 -0.703 0.000 2.013 59 L HA -0.136 4.274 4.340 0.116 0.000 0.212 59 L C 2.294 178.736 176.870 -0.714 0.000 1.073 59 L CA 2.626 56.822 54.840 -1.074 0.000 0.753 59 L CB -1.291 39.672 42.059 -1.828 0.000 0.890 59 L HN 0.119 nan 8.230 nan 0.000 0.432 60 A N -0.504 121.888 122.820 -0.713 0.000 1.845 60 A HA -0.227 4.163 4.320 0.116 0.000 0.215 60 A C 2.155 179.217 177.584 -0.869 0.000 1.195 60 A CA 1.962 53.351 52.037 -1.080 0.000 0.616 60 A CB -0.847 17.221 19.000 -1.552 0.000 0.832 60 A HN 0.650 nan 8.150 nan 0.000 0.443 61 N N 0.180 118.612 118.700 -0.448 0.000 2.188 61 N HA -0.096 4.714 4.740 0.116 0.000 0.184 61 N C 1.047 176.558 175.510 0.002 0.000 1.018 61 N CA 1.338 54.387 53.050 -0.002 0.000 0.858 61 N CB -0.351 38.183 38.487 0.078 0.000 0.989 61 N HN 0.489 nan 8.380 nan 0.000 0.426 62 N N -0.032 118.611 118.700 -0.095 0.000 2.392 62 N HA 0.043 4.853 4.740 0.116 0.000 0.177 62 N C 1.386 176.856 175.510 -0.067 0.000 1.066 62 N CA 0.334 53.353 53.050 -0.052 0.000 0.895 62 N CB 0.855 39.318 38.487 -0.040 0.000 0.988 62 N HN 0.073 nan 8.380 nan 0.000 0.457 63 V N 0.085 119.918 119.914 -0.135 0.000 3.278 63 V HA 0.134 4.324 4.120 0.116 0.000 0.215 63 V C 2.141 178.196 176.094 -0.066 0.000 1.287 63 V CA -0.005 62.226 62.300 -0.114 0.000 1.302 63 V CB -0.119 31.598 31.823 -0.176 0.000 1.228 63 V HN -0.052 nan 8.190 nan 0.000 0.523 64 L N -0.733 120.408 121.223 -0.137 0.000 1.994 64 L HA -0.153 4.256 4.340 0.116 0.000 0.208 64 L C 2.650 179.672 176.870 0.253 0.000 1.071 64 L CA 2.041 56.894 54.840 0.021 0.000 0.745 64 L CB -0.542 41.427 42.059 -0.150 0.000 0.892 64 L HN 0.443 nan 8.230 nan 0.000 0.431 65 W N 0.349 121.717 121.300 0.114 0.000 2.379 65 W HA -0.039 4.691 4.660 0.116 0.000 0.307 65 W C -0.048 176.519 176.519 0.080 0.000 1.200 65 W CA 0.525 57.938 57.345 0.112 0.000 1.297 65 W CB -2.543 26.961 29.460 0.073 0.000 1.140 65 W HN 0.171 nan 8.180 nan 0.000 0.507 66 P HA -0.172 nan 4.420 nan 0.000 0.220 66 P C 1.927 179.234 177.300 0.013 0.000 1.148 66 P CA 1.677 64.835 63.100 0.097 0.000 0.803 66 P CB -0.324 31.408 31.700 0.053 0.000 0.782 67 M N -2.240 117.367 119.600 0.012 0.000 2.319 67 M HA 0.005 4.554 4.480 0.116 0.000 0.265 67 M C -0.341 175.740 176.300 -0.365 0.000 1.068 67 M CA 1.511 56.702 55.300 -0.182 0.000 1.118 67 M CB 0.081 32.564 32.600 -0.195 0.000 1.395 67 M HN -0.259 nan 8.290 nan 0.000 0.435 68 F N -0.817 119.155 119.950 0.036 0.000 2.507 68 F HA 0.308 4.904 4.527 0.116 0.000 0.325 68 F C 1.004 176.806 175.800 0.003 0.000 1.116 68 F CA -1.023 56.996 58.000 0.031 0.000 0.930 68 F CB 0.850 39.912 39.000 0.103 0.000 1.146 68 F HN -0.062 nan 8.300 nan 0.000 0.447 69 H N 1.310 120.531 119.070 0.252 0.000 2.267 69 H HA -0.058 4.568 4.556 0.117 0.000 0.297 69 H C 0.095 175.516 175.328 0.155 0.000 1.080 69 H CA 1.721 57.871 56.048 0.170 0.000 1.278 69 H CB 0.258 30.104 29.762 0.141 0.000 1.365 69 H HN 0.563 nan 8.280 nan 0.000 0.489 70 E N -0.756 119.626 120.200 0.302 0.000 2.430 70 E HA 0.444 4.864 4.350 0.116 0.000 0.279 70 E C -0.778 175.851 176.600 0.049 0.000 1.003 70 E CA -1.098 55.389 56.400 0.145 0.000 0.801 70 E CB 1.469 31.209 29.700 0.067 0.000 1.313 70 E HN 0.342 nan 8.360 nan 0.000 0.459 71 C N -0.087 119.144 119.300 -0.116 0.000 3.318 71 C HA 0.880 5.410 4.460 0.116 0.000 0.322 71 C C -0.963 173.862 174.990 -0.274 0.000 1.398 71 C CA -0.813 58.012 59.018 -0.322 0.000 1.339 71 C CB 1.449 28.710 27.740 -0.798 0.000 1.668 71 C HN 0.844 nan 8.230 nan 0.000 0.462 72 I N 1.713 122.060 120.570 -0.372 0.000 2.534 72 I HA 0.477 4.717 4.170 0.116 0.000 0.288 72 I C -1.195 174.612 176.117 -0.516 0.000 1.077 72 I CA -0.001 61.056 61.300 -0.404 0.000 1.051 72 I CB 1.533 39.255 38.000 -0.464 0.000 1.234 72 I HN 0.983 nan 8.210 nan 0.000 0.425 73 H N 7.201 126.039 119.070 -0.386 0.000 2.517 73 H HA 0.395 5.023 4.556 0.119 0.000 0.317 73 H C -1.313 173.806 175.328 -0.349 0.000 1.080 73 H CA 0.040 55.938 56.048 -0.250 0.000 1.301 73 H CB 0.879 30.589 29.762 -0.087 0.000 1.425 73 H HN 0.305 nan 8.280 nan 0.000 0.471 74 Y N 1.377 121.743 120.300 0.110 0.000 2.417 74 Y HA 0.353 4.973 4.550 0.117 0.000 0.336 74 Y C 0.933 176.922 175.900 0.149 0.000 0.961 74 Y CA -0.906 57.249 58.100 0.093 0.000 1.215 74 Y CB 1.237 39.721 38.460 0.040 0.000 1.120 74 Y HN 0.790 nan 8.280 nan 0.000 0.499 75 G N 2.194 111.178 108.800 0.307 0.000 2.339 75 G HA2 0.530 4.560 3.960 0.116 0.000 0.287 75 G HA3 0.530 4.560 3.960 0.116 0.000 0.287 75 G C -0.308 174.816 174.900 0.373 0.000 1.163 75 G CA -0.299 45.050 45.100 0.415 0.000 0.872 75 G HN 0.559 nan 8.290 nan 0.000 0.464 76 T N -0.725 114.022 114.554 0.321 0.000 2.812 76 T HA 0.482 4.902 4.350 0.116 0.000 0.294 76 T C 0.280 175.033 174.700 0.087 0.000 1.159 76 T CA -0.796 61.399 62.100 0.158 0.000 1.008 76 T CB 1.293 70.226 68.868 0.108 0.000 1.289 76 T HN 0.674 nan 8.240 nan 0.000 0.514 77 N N -0.363 118.340 118.700 0.006 0.000 2.776 77 N HA -0.130 4.680 4.740 0.116 0.000 0.250 77 N C -0.355 175.110 175.510 -0.075 0.000 1.112 77 N CA 0.101 53.140 53.050 -0.018 0.000 0.733 77 N CB -1.111 37.389 38.487 0.021 0.000 1.097 77 N HN 0.627 nan 8.380 nan 0.000 0.558 78 L N 1.142 122.242 121.223 -0.204 0.000 2.477 78 L HA 0.216 4.626 4.340 0.116 0.000 0.272 78 L C 0.512 177.261 176.870 -0.202 0.000 1.157 78 L CA 0.472 55.102 54.840 -0.350 0.000 0.889 78 L CB 0.355 41.996 42.059 -0.697 0.000 1.158 78 L HN 0.165 nan 8.230 nan 0.000 0.473 79 R N 5.313 125.735 120.500 -0.131 0.000 2.435 79 R HA 0.507 4.917 4.340 0.116 0.000 0.308 79 R C -1.562 174.693 176.300 -0.075 0.000 0.975 79 R CA -0.392 55.660 56.100 -0.080 0.000 0.867 79 R CB 0.969 31.248 30.300 -0.034 0.000 1.171 79 R HN 0.593 nan 8.270 nan 0.000 0.470 80 L N 4.075 125.236 121.223 -0.103 0.000 2.307 80 L HA 0.518 4.928 4.340 0.116 0.000 0.282 80 L C -0.027 176.800 176.870 -0.070 0.000 1.051 80 L CA -0.807 53.944 54.840 -0.148 0.000 0.804 80 L CB 1.792 43.667 42.059 -0.306 0.000 1.197 80 L HN 0.676 nan 8.230 nan 0.000 0.431 81 E N 1.953 122.106 120.200 -0.079 0.000 2.165 81 E HA 0.380 4.800 4.350 0.116 0.000 0.266 81 E C -1.288 175.283 176.600 -0.048 0.000 0.889 81 E CA -0.605 55.798 56.400 0.004 0.000 0.756 81 E CB 1.138 30.861 29.700 0.037 0.000 1.131 81 E HN 0.236 nan 8.360 nan 0.000 0.411 82 F N 3.579 123.538 119.950 0.015 0.000 2.468 82 F HA 0.039 4.635 4.527 0.116 0.000 0.356 82 F C 1.306 177.142 175.800 0.060 0.000 1.167 82 F CA -0.260 57.768 58.000 0.046 0.000 1.135 82 F CB 0.669 39.690 39.000 0.035 0.000 1.197 82 F HN 0.464 nan 8.300 nan 0.000 0.569 83 V N 1.591 121.606 119.914 0.169 0.000 2.255 83 V HA -0.213 3.977 4.120 0.116 0.000 0.247 83 V C 1.210 177.404 176.094 0.167 0.000 1.051 83 V CA 1.997 64.381 62.300 0.140 0.000 1.018 83 V CB -0.507 31.379 31.823 0.104 0.000 0.641 83 V HN 0.765 nan 8.190 nan 0.000 0.445 84 S N -1.900 113.931 115.700 0.219 0.000 2.851 84 S HA 0.706 5.246 4.470 0.116 0.000 0.313 84 S C 0.872 175.676 174.600 0.340 0.000 1.163 84 S CA -0.004 58.323 58.200 0.212 0.000 0.850 84 S CB 1.481 64.765 63.200 0.140 0.000 1.245 84 S HN 0.321 nan 8.310 nan 0.000 0.558 85 A N 0.179 123.146 122.820 0.246 0.000 2.070 85 A HA 0.028 4.418 4.320 0.116 0.000 0.220 85 A C 1.177 179.020 177.584 0.431 0.000 1.159 85 A CA 1.714 53.921 52.037 0.283 0.000 0.656 85 A CB -0.768 18.312 19.000 0.133 0.000 0.800 85 A HN 0.776 nan 8.150 nan 0.000 0.453 86 D N -1.130 119.442 120.400 0.286 0.000 2.469 86 D HA 0.109 4.819 4.640 0.116 0.000 0.213 86 D C 0.046 176.453 176.300 0.178 0.000 1.135 86 D CA 0.265 54.313 54.000 0.080 0.000 0.834 86 D CB 0.403 41.150 40.800 -0.089 0.000 1.009 86 D HN 0.718 nan 8.370 nan 0.000 0.507 87 K N 0.329 120.928 120.400 0.331 0.000 2.482 87 K HA 0.588 4.978 4.320 0.116 0.000 0.251 87 K C -1.017 175.712 176.600 0.216 0.000 0.936 87 K CA -0.773 55.701 56.287 0.311 0.000 0.791 87 K CB 2.754 35.360 32.500 0.177 0.000 1.213 87 K HN -0.295 nan 8.250 nan 0.000 0.428 88 V N 1.270 121.276 119.914 0.154 0.000 2.656 88 V HA 0.348 4.538 4.120 0.116 0.000 0.307 88 V C -0.916 175.205 176.094 0.044 0.000 1.051 88 V CA -1.119 61.117 62.300 -0.107 0.000 0.893 88 V CB 1.701 33.188 31.823 -0.561 0.000 0.999 88 V HN 0.759 nan 8.190 nan 0.000 0.426 89 N N 2.569 121.269 118.700 0.000 0.000 2.455 89 N HA 0.623 5.433 4.740 0.116 0.000 0.280 89 N C 0.110 175.647 175.510 0.044 0.000 1.055 89 N CA 0.031 53.104 53.050 0.039 0.000 0.961 89 N CB 2.107 40.617 38.487 0.038 0.000 1.121 89 N HN 1.029 nan 8.380 nan 0.000 0.476 90 G N 0.787 109.654 108.800 0.111 0.000 2.452 90 G HA2 0.686 4.716 3.960 0.116 0.000 0.324 90 G HA3 0.686 4.716 3.960 0.116 0.000 0.324 90 G C -0.265 174.721 174.900 0.144 0.000 1.214 90 G CA -0.641 44.553 45.100 0.156 0.000 0.947 90 G HN 0.582 nan 8.290 nan 0.000 0.478 91 I N -0.367 120.272 120.570 0.114 0.000 2.740 91 I HA 0.994 5.234 4.170 0.116 0.000 0.303 91 I C 0.098 176.314 176.117 0.166 0.000 1.044 91 I CA -1.207 60.184 61.300 0.151 0.000 1.064 91 I CB 2.639 40.698 38.000 0.098 0.000 1.249 91 I HN 0.717 nan 8.210 nan 0.000 0.433 92 G N 2.644 111.618 108.800 0.289 0.000 2.698 92 G HA2 0.491 4.521 3.960 0.116 0.000 0.293 92 G HA3 0.491 4.521 3.960 0.116 0.000 0.293 92 G C -2.170 172.919 174.900 0.314 0.000 1.437 92 G CA -0.537 44.781 45.100 0.363 0.000 0.852 92 G HN 0.653 nan 8.290 nan 0.000 0.499 93 D N -0.414 120.141 120.400 0.259 0.000 2.457 93 D HA 0.576 5.285 4.640 0.116 0.000 0.240 93 D C -0.978 175.405 176.300 0.139 0.000 1.041 93 D CA -0.362 53.694 54.000 0.094 0.000 0.861 93 D CB 2.976 43.808 40.800 0.054 0.000 1.394 93 D HN 0.302 nan 8.370 nan 0.000 0.473 94 V N 2.198 122.100 119.914 -0.019 0.000 2.760 94 V HA 0.448 4.638 4.120 0.116 0.000 0.309 94 V C -1.575 174.557 176.094 0.063 0.000 1.077 94 V CA -0.744 61.601 62.300 0.075 0.000 0.910 94 V CB 2.252 34.114 31.823 0.064 0.000 1.008 94 V HN 0.345 nan 8.190 nan 0.000 0.424 95 L N 7.038 128.350 121.223 0.150 0.000 2.287 95 L HA 0.646 5.056 4.340 0.116 0.000 0.287 95 L C -0.966 175.985 176.870 0.136 0.000 1.022 95 L CA 0.049 54.975 54.840 0.144 0.000 0.814 95 L CB 1.335 43.492 42.059 0.163 0.000 1.217 95 L HN 0.723 nan 8.230 nan 0.000 0.420 96 L N 6.251 127.476 121.223 0.003 0.000 2.305 96 L HA 0.579 4.989 4.340 0.116 0.000 0.284 96 L C -1.430 175.356 176.870 -0.140 0.000 1.013 96 L CA -0.527 54.191 54.840 -0.204 0.000 0.819 96 L CB 1.149 42.999 42.059 -0.348 0.000 1.227 96 L HN 0.629 nan 8.230 nan 0.000 0.417 97 L N 5.265 126.369 121.223 -0.199 0.000 2.329 97 L HA 0.886 5.296 4.340 0.116 0.000 0.279 97 L C 0.197 176.921 176.870 -0.243 0.000 1.014 97 L CA -0.495 54.224 54.840 -0.202 0.000 0.814 97 L CB 1.733 43.578 42.059 -0.356 0.000 1.257 97 L HN 0.776 nan 8.230 nan 0.000 0.424 98 G N 1.670 110.458 108.800 -0.021 0.000 2.488 98 G HA2 0.247 4.276 3.960 0.116 0.000 0.301 98 G HA3 0.247 4.276 3.960 0.116 0.000 0.301 98 G C -1.907 173.198 174.900 0.343 0.000 1.339 98 G CA -0.612 44.543 45.100 0.092 0.000 0.803 98 G HN 0.395 nan 8.290 nan 0.000 0.482 99 N N 0.615 119.547 118.700 0.386 0.000 2.443 99 N HA 0.404 5.214 4.740 0.116 0.000 0.269 99 N C -0.367 175.343 175.510 0.332 0.000 0.985 99 N CA -0.352 52.898 53.050 0.333 0.000 0.921 99 N CB 1.987 40.644 38.487 0.283 0.000 1.195 99 N HN 0.365 nan 8.380 nan 0.000 0.492 100 L N 2.171 123.469 121.223 0.126 0.000 2.410 100 L HA 0.132 4.542 4.340 0.116 0.000 0.273 100 L C 1.929 178.751 176.870 -0.079 0.000 1.152 100 L CA -0.369 54.387 54.840 -0.139 0.000 0.855 100 L CB 0.861 42.830 42.059 -0.149 0.000 1.129 100 L HN 0.279 nan 8.230 nan 0.000 0.463 101 V N 1.623 121.370 119.914 -0.278 0.000 2.332 101 V HA -0.231 3.959 4.120 0.116 0.000 0.248 101 V C 1.228 177.265 176.094 -0.096 0.000 1.055 101 V CA 1.456 63.512 62.300 -0.406 0.000 1.038 101 V CB -0.457 31.109 31.823 -0.428 0.000 0.651 101 V HN 0.830 nan 8.190 nan 0.000 0.450 102 E N -0.065 120.085 120.200 -0.084 0.000 2.328 102 E HA 0.350 4.770 4.350 0.116 0.000 0.265 102 E C 1.104 177.714 176.600 0.017 0.000 1.057 102 E CA 0.857 57.242 56.400 -0.025 0.000 0.916 102 E CB 0.068 29.745 29.700 -0.038 0.000 0.993 102 E HN 0.430 nan 8.360 nan 0.000 0.446 103 G N 5.145 113.969 108.800 0.039 0.000 2.245 103 G HA2 -0.471 3.558 3.960 0.116 0.000 0.264 103 G HA3 -0.471 3.558 3.960 0.116 0.000 0.264 103 G C 0.643 175.595 174.900 0.088 0.000 0.985 103 G CA 0.326 45.456 45.100 0.051 0.000 0.625 103 G HN 1.048 nan 8.290 nan 0.000 0.536 104 N N -0.922 117.858 118.700 0.135 0.000 2.727 104 N HA -0.260 4.550 4.740 0.116 0.000 0.249 104 N C 0.071 175.739 175.510 0.263 0.000 1.048 104 N CA 1.312 54.511 53.050 0.247 0.000 0.714 104 N CB -0.528 38.085 38.487 0.209 0.000 0.959 104 N HN 0.883 nan 8.380 nan 0.000 0.544 105 Q N 0.786 120.689 119.800 0.172 0.000 2.314 105 Q HA 0.397 4.807 4.340 0.116 0.000 0.259 105 Q C -0.769 175.285 176.000 0.091 0.000 0.951 105 Q CA -0.303 55.574 55.803 0.123 0.000 0.909 105 Q CB 1.399 30.176 28.738 0.065 0.000 1.236 105 Q HN 0.248 nan 8.270 nan 0.000 0.444 106 S N 4.355 120.072 115.700 0.028 0.000 2.525 106 S HA 0.310 4.850 4.470 0.116 0.000 0.285 106 S C -0.034 174.564 174.600 -0.004 0.000 1.283 106 S CA -0.153 58.027 58.200 -0.034 0.000 1.072 106 S CB -0.471 62.453 63.200 -0.459 0.000 0.867 106 S HN 0.561 nan 8.310 nan 0.000 0.492 107 I N 1.363 121.995 120.570 0.104 0.000 2.846 107 I HA 0.740 4.980 4.170 0.116 0.000 0.307 107 I C -0.730 175.450 176.117 0.105 0.000 1.053 107 I CA -1.158 60.139 61.300 -0.006 0.000 1.050 107 I CB 1.384 39.222 38.000 -0.270 0.000 1.239 107 I HN 0.489 nan 8.210 nan 0.000 0.439 108 L N 4.419 125.653 121.223 0.018 0.000 2.341 108 L HA 0.721 5.131 4.340 0.116 0.000 0.278 108 L C -1.346 175.526 176.870 0.002 0.000 1.005 108 L CA -0.433 54.443 54.840 0.059 0.000 0.818 108 L CB 1.152 43.271 42.059 0.100 0.000 1.259 108 L HN 0.627 nan 8.230 nan 0.000 0.418 109 I N 4.640 125.224 120.570 0.024 0.000 2.474 109 I HA 0.633 4.873 4.170 0.116 0.000 0.294 109 I C -0.302 175.875 176.117 0.101 0.000 1.005 109 I CA -0.600 60.745 61.300 0.074 0.000 1.113 109 I CB 2.081 40.131 38.000 0.084 0.000 1.289 109 I HN 0.713 nan 8.210 nan 0.000 0.436 110 A N 5.046 127.949 122.820 0.138 0.000 2.318 110 A HA 0.938 5.328 4.320 0.116 0.000 0.317 110 A C -0.745 176.821 177.584 -0.031 0.000 1.159 110 A CA -0.405 51.657 52.037 0.041 0.000 0.799 110 A CB 1.303 20.305 19.000 0.004 0.000 1.194 110 A HN 0.813 nan 8.150 nan 0.000 0.479 111 A N 1.703 124.459 122.820 -0.108 0.000 2.539 111 A HA 0.761 5.151 4.320 0.116 0.000 0.296 111 A C -1.207 176.184 177.584 -0.322 0.000 1.073 111 A CA -0.481 51.443 52.037 -0.189 0.000 0.700 111 A CB 1.490 20.369 19.000 -0.202 0.000 1.296 111 A HN 1.178 nan 8.150 nan 0.000 0.405 112 V N 1.373 121.128 119.914 -0.266 0.000 2.459 112 V HA 0.494 4.684 4.120 0.116 0.000 0.295 112 V C -0.967 175.041 176.094 -0.143 0.000 1.029 112 V CA -0.205 61.984 62.300 -0.185 0.000 0.874 112 V CB 1.190 32.983 31.823 -0.050 0.000 0.985 112 V HN 0.713 nan 8.190 nan 0.000 0.438 113 F N 1.988 122.026 119.950 0.145 0.000 2.436 113 F HA 0.525 5.126 4.527 0.122 0.000 0.340 113 F C 0.583 176.475 175.800 0.153 0.000 1.113 113 F CA -0.604 57.493 58.000 0.161 0.000 1.022 113 F CB 2.041 41.165 39.000 0.207 0.000 1.128 113 F HN 0.330 nan 8.300 nan 0.000 0.466 114 T N 2.869 117.623 114.554 0.334 0.000 2.809 114 T HA 0.310 4.730 4.350 0.116 0.000 0.296 114 T C -0.973 173.836 174.700 0.182 0.000 1.015 114 T CA -0.838 61.391 62.100 0.215 0.000 0.954 114 T CB 0.668 69.628 68.868 0.155 0.000 0.950 114 T HN 0.358 nan 8.240 nan 0.000 0.450 115 D N 2.277 122.757 120.400 0.133 0.000 2.374 115 D HA 0.552 5.261 4.640 0.116 0.000 0.239 115 D C -0.142 176.089 176.300 -0.116 0.000 0.991 115 D CA -0.694 53.304 54.000 -0.004 0.000 0.960 115 D CB 1.945 42.675 40.800 -0.116 0.000 1.284 115 D HN 0.468 nan 8.370 nan 0.000 0.512 116 E N 0.058 120.115 120.200 -0.239 0.000 2.292 116 E HA 0.405 4.825 4.350 0.116 0.000 0.272 116 E C -1.211 175.211 176.600 -0.297 0.000 0.881 116 E CA -0.663 55.648 56.400 -0.148 0.000 0.754 116 E CB 1.975 31.695 29.700 0.033 0.000 1.201 116 E HN 0.301 nan 8.360 nan 0.000 0.425 117 Y N 0.420 120.776 120.300 0.094 0.000 2.562 117 Y HA 0.509 5.125 4.550 0.110 0.000 0.343 117 Y C 0.004 176.144 175.900 0.399 0.000 1.025 117 Y CA -0.864 57.341 58.100 0.175 0.000 1.082 117 Y CB 2.034 40.486 38.460 -0.014 0.000 1.264 117 Y HN 0.341 nan 8.280 nan 0.000 0.478 118 E N 1.170 121.796 120.200 0.711 0.000 2.290 118 E HA 0.314 4.734 4.350 0.116 0.000 0.274 118 E C -1.335 175.377 176.600 0.186 0.000 0.889 118 E CA -1.059 55.590 56.400 0.416 0.000 0.760 118 E CB 2.600 32.459 29.700 0.264 0.000 1.206 118 E HN 0.458 nan 8.360 nan 0.000 0.419 119 R N 2.825 122.951 120.500 -0.623 0.000 2.308 119 R HA 0.364 4.774 4.340 0.116 0.000 0.305 119 R C -0.617 175.471 176.300 -0.355 0.000 1.053 119 R CA -0.157 55.447 56.100 -0.826 0.000 0.957 119 R CB 0.644 30.043 30.300 -1.502 0.000 1.022 119 R HN 0.441 nan 8.270 nan 0.000 0.461 120 R N 3.292 123.690 120.500 -0.169 0.000 2.483 120 R HA 0.138 4.548 4.340 0.116 0.000 0.303 120 R C -1.116 175.125 176.300 -0.099 0.000 0.987 120 R CA -0.634 55.318 56.100 -0.248 0.000 0.881 120 R CB 1.453 31.370 30.300 -0.638 0.000 1.177 120 R HN 0.794 nan 8.270 nan 0.000 0.451 121 D N 2.334 122.667 120.400 -0.111 0.000 2.689 121 D HA -0.195 4.515 4.640 0.116 0.000 0.237 121 D C 0.800 177.080 176.300 -0.034 0.000 1.148 121 D CA 1.796 55.762 54.000 -0.057 0.000 0.656 121 D CB -0.854 39.928 40.800 -0.030 0.000 1.050 121 D HN 1.111 nan 8.370 nan 0.000 0.426 122 G N -2.161 106.591 108.800 -0.079 0.000 2.159 122 G HA2 -0.257 3.773 3.960 0.116 0.000 0.256 122 G HA3 -0.257 3.773 3.960 0.116 0.000 0.256 122 G C 0.220 175.085 174.900 -0.058 0.000 0.977 122 G CA 0.244 45.304 45.100 -0.068 0.000 0.652 122 G HN 0.658 nan 8.290 nan 0.000 0.531 123 V N 0.013 119.902 119.914 -0.042 0.000 2.483 123 V HA 0.620 4.810 4.120 0.116 0.000 0.297 123 V C -0.160 175.973 176.094 0.064 0.000 1.027 123 V CA -1.045 61.285 62.300 0.050 0.000 0.855 123 V CB 1.309 33.218 31.823 0.143 0.000 0.995 123 V HN 0.303 nan 8.190 nan 0.000 0.424 124 W N 4.514 125.868 121.300 0.089 0.000 2.287 124 W HA 0.621 5.359 4.660 0.130 0.000 0.313 124 W C 0.419 176.827 176.519 -0.185 0.000 1.267 124 W CA -0.183 57.190 57.345 0.047 0.000 1.201 124 W CB 0.845 30.267 29.460 -0.064 0.000 1.196 124 W HN 0.382 nan 8.180 nan 0.000 0.536 125 K N 1.899 122.267 120.400 -0.053 0.000 2.466 125 K HA 0.466 4.855 4.320 0.116 0.000 0.260 125 K C -1.121 175.391 176.600 -0.146 0.000 1.011 125 K CA -1.365 54.623 56.287 -0.497 0.000 0.871 125 K CB 1.708 33.323 32.500 -1.475 0.000 1.404 125 K HN 0.087 nan 8.250 nan 0.000 0.450 126 F N 1.047 120.831 119.950 -0.277 0.000 2.529 126 F HA -0.061 4.529 4.527 0.104 0.000 0.365 126 F C 1.781 177.654 175.800 0.122 0.000 1.102 126 F CA 0.697 58.591 58.000 -0.177 0.000 1.271 126 F CB 1.106 39.809 39.000 -0.495 0.000 1.120 126 F HN 0.575 nan 8.300 nan 0.000 0.579 127 S N 2.447 118.389 115.700 0.403 0.000 2.497 127 S HA 0.212 4.752 4.470 0.116 0.000 0.218 127 S C 0.157 174.961 174.600 0.339 0.000 1.023 127 S CA 0.048 58.525 58.200 0.462 0.000 0.913 127 S CB 0.108 63.532 63.200 0.375 0.000 0.800 127 S HN 0.663 nan 8.310 nan 0.000 0.505 128 K N 0.141 120.712 120.400 0.286 0.000 2.578 128 K HA 0.450 4.840 4.320 0.116 0.000 0.269 128 K C -1.722 175.019 176.600 0.235 0.000 0.941 128 K CA -0.708 55.724 56.287 0.240 0.000 0.847 128 K CB 1.803 34.396 32.500 0.155 0.000 1.397 128 K HN 0.215 nan 8.250 nan 0.000 0.422 129 R N 2.677 123.315 120.500 0.229 0.000 2.564 129 R HA 0.317 4.727 4.340 0.116 0.000 0.284 129 R C -1.789 174.665 176.300 0.256 0.000 1.031 129 R CA -0.691 55.514 56.100 0.175 0.000 0.904 129 R CB 1.444 31.706 30.300 -0.063 0.000 1.199 129 R HN 0.666 nan 8.270 nan 0.000 0.443 130 N N 2.896 121.746 118.700 0.249 0.000 2.372 130 N HA 0.490 5.299 4.740 0.116 0.000 0.291 130 N C -1.728 173.991 175.510 0.350 0.000 1.024 130 N CA -0.271 52.935 53.050 0.260 0.000 0.873 130 N CB 2.119 40.713 38.487 0.179 0.000 1.206 130 N HN 0.679 nan 8.380 nan 0.000 0.486 131 A N 3.214 126.252 122.820 0.364 0.000 2.291 131 A HA 0.408 4.797 4.320 0.116 0.000 0.311 131 A C -0.610 177.089 177.584 0.191 0.000 1.224 131 A CA -0.676 51.591 52.037 0.383 0.000 0.821 131 A CB 0.371 19.713 19.000 0.571 0.000 1.172 131 A HN 0.711 nan 8.150 nan 0.000 0.494 132 C N 2.826 122.189 119.300 0.105 0.000 2.322 132 C HA 0.740 5.270 4.460 0.116 0.000 0.324 132 C C 0.302 175.306 174.990 0.024 0.000 1.284 132 C CA -0.112 58.941 59.018 0.059 0.000 1.606 132 C CB 0.040 27.807 27.740 0.045 0.000 2.251 132 C HN 0.803 nan 8.230 nan 0.000 0.502 133 T N 6.986 121.572 114.554 0.052 0.000 2.738 133 T HA 0.208 4.628 4.350 0.116 0.000 0.298 133 T C 0.954 175.697 174.700 0.072 0.000 0.962 133 T CA -0.124 62.024 62.100 0.079 0.000 0.972 133 T CB 0.488 69.443 68.868 0.145 0.000 0.928 133 T HN 0.773 nan 8.240 nan 0.000 0.474 134 N N 1.622 120.337 118.700 0.025 0.000 2.368 134 N HA 0.028 4.837 4.740 0.116 0.000 0.178 134 N C -0.485 175.119 175.510 0.157 0.000 1.021 134 N CA 0.901 53.942 53.050 -0.015 0.000 0.875 134 N CB 0.233 38.593 38.487 -0.213 0.000 1.020 134 N HN 0.477 nan 8.380 nan 0.000 0.433 135 Y N -0.440 119.918 120.300 0.096 0.000 2.393 135 Y HA 0.441 5.062 4.550 0.117 0.000 0.341 135 Y C -0.962 175.057 175.900 0.198 0.000 0.988 135 Y CA -1.847 56.324 58.100 0.119 0.000 1.078 135 Y CB 0.906 39.410 38.460 0.074 0.000 1.203 135 Y HN -0.153 nan 8.280 nan 0.000 0.453 136 F N 2.510 122.579 119.950 0.198 0.000 2.771 136 F HA 0.523 5.119 4.527 0.116 0.000 0.365 136 F C -0.927 174.926 175.800 0.089 0.000 1.169 136 F CA -0.299 57.781 58.000 0.133 0.000 1.093 136 F CB 1.028 40.091 39.000 0.105 0.000 1.363 136 F HN 0.356 nan 8.300 nan 0.000 0.496 137 T N 6.935 121.435 114.554 -0.090 0.000 2.864 137 T HA 0.351 4.771 4.350 0.116 0.000 0.299 137 T C -2.892 171.749 174.700 -0.100 0.000 1.011 137 T CA -1.400 60.674 62.100 -0.044 0.000 0.975 137 T CB 1.542 70.382 68.868 -0.046 0.000 0.962 137 T HN 0.243 nan 8.240 nan 0.000 0.448 138 P HA 0.204 nan 4.420 nan 0.000 0.271 138 P C -0.514 176.754 177.300 -0.053 0.000 1.226 138 P CA -0.409 62.660 63.100 -0.052 0.000 0.765 138 P CB 0.719 32.420 31.700 0.003 0.000 0.835 139 L N 3.528 124.702 121.223 -0.083 0.000 2.385 139 L HA 0.153 4.563 4.340 0.116 0.000 0.285 139 L C 1.916 178.728 176.870 -0.096 0.000 1.125 139 L CA -0.427 54.348 54.840 -0.108 0.000 0.890 139 L CB -0.090 41.849 42.059 -0.201 0.000 1.251 139 L HN 0.467 nan 8.230 nan 0.000 0.445 140 A N 3.976 126.759 122.820 -0.061 0.000 2.261 140 A HA -0.313 4.076 4.320 0.116 0.000 0.271 140 A C 1.646 179.203 177.584 -0.046 0.000 2.785 140 A CA 2.477 54.488 52.037 -0.044 0.000 1.014 140 A CB -1.258 17.719 19.000 -0.038 0.000 0.645 140 A HN 0.833 nan 8.150 nan 0.000 0.482 141 G N -2.478 106.290 108.800 -0.053 0.000 3.969 141 G HA2 0.462 4.492 3.960 0.116 0.000 0.291 141 G HA3 0.462 4.492 3.960 0.116 0.000 0.291 141 G C -0.003 174.864 174.900 -0.056 0.000 1.016 141 G CA 0.344 45.418 45.100 -0.044 0.000 0.819 141 G HN 0.531 nan 8.290 nan 0.000 0.493 142 I N 0.461 120.969 120.570 -0.104 0.000 2.525 142 I HA 0.608 4.848 4.170 0.116 0.000 0.301 142 I C -1.518 174.479 176.117 -0.200 0.000 0.992 142 I CA -0.955 60.252 61.300 -0.154 0.000 1.162 142 I CB 2.238 40.107 38.000 -0.217 0.000 1.332 142 I HN 0.158 nan 8.210 nan 0.000 0.458 143 H N 6.430 125.344 119.070 -0.260 0.000 2.823 143 H HA 0.412 5.038 4.556 0.117 0.000 0.332 143 H C -1.379 173.863 175.328 -0.143 0.000 0.980 143 H CA -0.430 55.483 56.048 -0.227 0.000 1.286 143 H CB 1.026 30.733 29.762 -0.092 0.000 1.541 143 H HN 0.397 nan 8.280 nan 0.000 0.521 144 F N 3.814 123.561 119.950 -0.339 0.000 2.538 144 F HA 0.447 5.044 4.527 0.117 0.000 0.371 144 F C 0.802 176.485 175.800 -0.194 0.000 1.087 144 F CA 0.538 58.416 58.000 -0.203 0.000 1.250 144 F CB 0.674 39.575 39.000 -0.166 0.000 1.110 144 F HN 0.624 nan 8.300 nan 0.000 0.570 145 A N 4.225 127.147 122.820 0.169 0.000 2.604 145 A HA 0.682 5.072 4.320 0.116 0.000 0.295 145 A C -2.487 175.156 177.584 0.099 0.000 1.067 145 A CA -1.370 50.748 52.037 0.135 0.000 0.683 145 A CB 0.672 19.785 19.000 0.188 0.000 1.281 145 A HN 0.500 nan 8.150 nan 0.000 0.407 146 P HA 0.443 nan 4.420 nan 0.000 0.271 146 P C -2.106 175.222 177.300 0.046 0.000 1.233 146 P CA -0.408 62.720 63.100 0.047 0.000 0.789 146 P CB -0.662 31.057 31.700 0.033 0.000 0.951 147 P HA 0.000 nan 4.420 nan 0.000 0.216 147 P CA 0.000 63.118 63.100 0.031 0.000 0.800 147 P CB 0.000 31.714 31.700 0.024 0.000 0.726