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 2hue_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSIVSLLGIK VLNNPAKFTD PYEFEITFEC LESLKHDLEW KLTYVGSSRS DATA SEQUENCE LDHDQELDSI LVGPVPVGVN KFVFSADPPS AELIPASELV SVTVILLSCS DATA SEQUENCE YDGREFVRVG YYVNNEYDEE ELRENPPAKV QVDHIVRNIL AEKPRVTRFN DATA SEQUENCE IVWDNENEGD LYPP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.522 174.600 -0.131 0.000 1.055 1 S CA 0.000 58.174 58.200 -0.044 0.000 1.107 1 S CB 0.000 63.217 63.200 0.029 0.000 0.593 2 S N 3.340 118.956 115.700 -0.140 0.000 2.505 2 S HA 0.316 4.784 4.470 -0.002 0.000 0.276 2 S C 1.360 175.457 174.600 -0.839 0.000 1.274 2 S CA -0.420 57.564 58.200 -0.361 0.000 1.053 2 S CB 0.656 63.840 63.200 -0.027 0.000 0.919 2 S HN 0.366 nan 8.310 nan 0.000 0.490 3 I N 3.001 122.500 120.570 -1.786 0.000 2.353 3 I HA -0.007 4.162 4.170 -0.002 0.000 0.248 3 I C 0.765 176.298 176.117 -0.973 0.000 1.119 3 I CA 1.030 61.560 61.300 -1.283 0.000 1.417 3 I CB -0.698 36.532 38.000 -1.283 0.000 1.078 3 I HN 0.286 nan 8.210 nan 0.000 0.421 4 V N 1.655 120.794 119.914 -1.291 0.000 2.459 4 V HA 0.468 4.587 4.120 -0.002 0.000 0.295 4 V C -0.097 175.899 176.094 -0.164 0.000 1.029 4 V CA -0.479 61.528 62.300 -0.488 0.000 0.874 4 V CB 1.755 33.367 31.823 -0.351 0.000 0.985 4 V HN 0.406 nan 8.190 nan 0.000 0.438 5 S N 4.489 120.267 115.700 0.130 0.000 2.541 5 S HA 0.738 5.207 4.470 -0.002 0.000 0.280 5 S C -1.082 173.752 174.600 0.390 0.000 1.112 5 S CA -0.750 57.607 58.200 0.262 0.000 0.925 5 S CB 1.871 65.150 63.200 0.131 0.000 1.067 5 S HN 0.605 nan 8.310 nan 0.000 0.479 6 L N 2.911 124.381 121.223 0.412 0.000 2.367 6 L HA 0.451 4.790 4.340 -0.002 0.000 0.275 6 L C 0.325 177.346 176.870 0.251 0.000 1.129 6 L CA -0.088 55.001 54.840 0.416 0.000 0.839 6 L CB 0.104 42.391 42.059 0.380 0.000 1.133 6 L HN 0.944 nan 8.230 nan 0.000 0.453 7 L N 4.102 125.451 121.223 0.211 0.000 2.425 7 L HA 0.476 4.815 4.340 -0.002 0.000 0.215 7 L C 0.887 177.807 176.870 0.082 0.000 1.065 7 L CA 0.421 55.332 54.840 0.118 0.000 0.842 7 L CB -0.027 42.080 42.059 0.081 0.000 1.033 7 L HN 0.810 nan 8.230 nan 0.000 0.474 8 G N 0.082 108.929 108.800 0.078 0.000 2.519 8 G HA2 0.532 4.491 3.960 -0.002 0.000 0.292 8 G HA3 0.532 4.491 3.960 -0.002 0.000 0.292 8 G C -1.770 173.154 174.900 0.040 0.000 1.507 8 G CA -0.462 44.673 45.100 0.058 0.000 0.806 8 G HN -0.112 nan 8.290 nan 0.000 0.523 9 I N 0.317 120.935 120.570 0.080 0.000 2.619 9 I HA 0.411 4.580 4.170 -0.002 0.000 0.292 9 I C -0.542 175.659 176.117 0.140 0.000 1.100 9 I CA -0.852 60.511 61.300 0.104 0.000 1.043 9 I CB 2.705 40.832 38.000 0.212 0.000 1.239 9 I HN 0.217 nan 8.210 nan 0.000 0.420 10 K N 5.028 125.491 120.400 0.105 0.000 2.274 10 K HA 0.550 4.869 4.320 -0.002 0.000 0.262 10 K C -1.037 175.602 176.600 0.066 0.000 0.961 10 K CA -0.748 55.580 56.287 0.070 0.000 0.833 10 K CB 2.663 35.167 32.500 0.006 0.000 1.102 10 K HN 0.256 nan 8.250 nan 0.000 0.436 11 V N 5.755 125.655 119.914 -0.023 0.000 2.389 11 V HA 0.076 4.195 4.120 -0.002 0.000 0.264 11 V C 1.175 177.138 176.094 -0.218 0.000 1.049 11 V CA -0.095 62.056 62.300 -0.249 0.000 0.932 11 V CB 0.507 32.161 31.823 -0.281 0.000 1.011 11 V HN 0.764 nan 8.190 nan 0.000 0.475 12 L N 3.878 124.943 121.223 -0.264 0.000 2.249 12 L HA 0.176 4.515 4.340 -0.002 0.000 0.207 12 L C 0.774 177.549 176.870 -0.158 0.000 1.090 12 L CA 0.468 55.210 54.840 -0.164 0.000 0.802 12 L CB 0.011 41.993 42.059 -0.128 0.000 0.947 12 L HN 0.818 nan 8.230 nan 0.000 0.453 13 N N 0.251 118.825 118.700 -0.211 0.000 2.573 13 N HA 0.264 5.003 4.740 -0.002 0.000 0.262 13 N C -1.355 174.036 175.510 -0.198 0.000 1.029 13 N CA -0.284 52.660 53.050 -0.177 0.000 0.882 13 N CB 1.298 39.681 38.487 -0.173 0.000 1.204 13 N HN -0.020 nan 8.380 nan 0.000 0.519 14 N N 1.837 120.450 118.700 -0.146 0.000 2.521 14 N HA 0.423 5.162 4.740 -0.002 0.000 0.269 14 N C -2.776 172.687 175.510 -0.078 0.000 1.079 14 N CA -0.717 52.255 53.050 -0.130 0.000 0.980 14 N CB 1.787 40.188 38.487 -0.142 0.000 1.667 14 N HN 0.298 nan 8.380 nan 0.000 0.498 15 P HA 0.636 nan 4.420 nan 0.000 0.275 15 P C -1.260 175.988 177.300 -0.087 0.000 1.270 15 P CA -0.551 62.511 63.100 -0.063 0.000 0.791 15 P CB 0.658 32.342 31.700 -0.026 0.000 1.089 16 A N -0.631 122.132 122.820 -0.094 0.000 2.599 16 A HA 0.506 4.825 4.320 -0.002 0.000 0.290 16 A C -0.935 176.604 177.584 -0.074 0.000 1.101 16 A CA -0.905 51.064 52.037 -0.114 0.000 0.674 16 A CB 0.899 19.775 19.000 -0.208 0.000 1.277 16 A HN 0.444 nan 8.150 nan 0.000 0.419 17 K N -0.026 120.336 120.400 -0.062 0.000 2.258 17 K HA 0.227 4.546 4.320 -0.002 0.000 0.264 17 K C 0.511 177.108 176.600 -0.006 0.000 1.007 17 K CA -0.093 56.192 56.287 -0.003 0.000 0.941 17 K CB 0.417 32.916 32.500 -0.001 0.000 0.966 17 K HN 0.601 nan 8.250 nan 0.000 0.480 18 F N 2.108 122.022 119.950 -0.060 0.000 2.120 18 F HA -0.270 4.256 4.527 -0.002 0.000 0.300 18 F C 2.104 177.861 175.800 -0.073 0.000 1.095 18 F CA 2.213 60.180 58.000 -0.055 0.000 1.249 18 F CB -0.143 38.842 39.000 -0.026 0.000 0.995 18 F HN 0.660 nan 8.300 nan 0.000 0.480 19 T N -2.538 112.090 114.554 0.123 0.000 3.148 19 T HA 0.035 4.384 4.350 -0.002 0.000 0.253 19 T C 0.362 175.021 174.700 -0.069 0.000 1.134 19 T CA -0.096 62.026 62.100 0.037 0.000 1.051 19 T CB -0.631 68.293 68.868 0.093 0.000 0.959 19 T HN 0.006 nan 8.240 nan 0.000 0.525 20 D N 3.762 124.083 120.400 -0.131 0.000 2.372 20 D HA 0.276 4.915 4.640 -0.002 0.000 0.243 20 D C -2.122 174.055 176.300 -0.204 0.000 1.121 20 D CA -1.725 52.183 54.000 -0.154 0.000 0.898 20 D CB 0.936 41.627 40.800 -0.181 0.000 1.202 20 D HN 0.208 nan 8.370 nan 0.000 0.428 21 P HA 0.068 nan 4.420 nan 0.000 0.274 21 P C -0.799 176.425 177.300 -0.127 0.000 1.237 21 P CA -0.179 62.895 63.100 -0.044 0.000 0.793 21 P CB 0.323 32.029 31.700 0.009 0.000 0.977 22 Y N -0.043 120.217 120.300 -0.068 0.000 2.383 22 Y HA 0.201 4.749 4.550 -0.002 0.000 0.344 22 Y C 1.118 176.965 175.900 -0.088 0.000 0.986 22 Y CA -0.038 57.995 58.100 -0.113 0.000 1.175 22 Y CB 0.662 39.143 38.460 0.034 0.000 1.152 22 Y HN 0.239 nan 8.280 nan 0.000 0.511 23 E N 4.341 124.449 120.200 -0.153 0.000 2.134 23 E HA 0.411 4.760 4.350 -0.002 0.000 0.278 23 E C -1.376 175.051 176.600 -0.287 0.000 0.959 23 E CA -0.464 55.880 56.400 -0.093 0.000 0.783 23 E CB 1.181 30.823 29.700 -0.096 0.000 1.095 23 E HN 0.396 nan 8.360 nan 0.000 0.399 24 F N 1.158 121.169 119.950 0.100 0.000 2.576 24 F HA 0.283 4.808 4.527 -0.002 0.000 0.313 24 F C 0.110 175.848 175.800 -0.103 0.000 1.078 24 F CA -0.874 57.141 58.000 0.024 0.000 0.921 24 F CB 2.054 41.125 39.000 0.118 0.000 1.232 24 F HN 0.316 nan 8.300 nan 0.000 0.459 25 E N 3.488 123.710 120.200 0.037 0.000 2.165 25 E HA 0.560 4.909 4.350 -0.002 0.000 0.266 25 E C -1.534 174.898 176.600 -0.279 0.000 0.889 25 E CA -0.382 55.919 56.400 -0.165 0.000 0.756 25 E CB 1.280 30.913 29.700 -0.111 0.000 1.131 25 E HN 0.596 nan 8.360 nan 0.000 0.411 26 I N 3.228 123.404 120.570 -0.657 0.000 2.404 26 I HA 0.279 4.448 4.170 -0.002 0.000 0.293 26 I C -0.390 175.427 176.117 -0.500 0.000 0.992 26 I CA -0.545 60.338 61.300 -0.694 0.000 1.149 26 I CB 2.228 39.441 38.000 -1.311 0.000 1.315 26 I HN 0.415 nan 8.210 nan 0.000 0.446 27 T N 6.570 120.988 114.554 -0.226 0.000 2.812 27 T HA 0.654 5.002 4.350 -0.002 0.000 0.282 27 T C -0.688 174.054 174.700 0.071 0.000 0.990 27 T CA -0.424 61.598 62.100 -0.130 0.000 0.960 27 T CB 0.898 69.709 68.868 -0.095 0.000 0.948 27 T HN 0.408 nan 8.240 nan 0.000 0.438 28 F N 0.178 120.148 119.950 0.033 0.000 2.664 28 F HA 0.856 5.383 4.527 -0.000 0.000 0.317 28 F C -0.674 175.202 175.800 0.128 0.000 1.108 28 F CA -1.408 56.689 58.000 0.162 0.000 0.957 28 F CB 1.552 40.794 39.000 0.403 0.000 1.365 28 F HN 0.433 nan 8.300 nan 0.000 0.475 29 E N 0.759 121.180 120.200 0.368 0.000 2.222 29 E HA 0.517 4.866 4.350 -0.002 0.000 0.267 29 E C -1.935 174.799 176.600 0.225 0.000 0.884 29 E CA -0.870 55.630 56.400 0.166 0.000 0.764 29 E CB 1.970 31.717 29.700 0.078 0.000 1.169 29 E HN 0.948 nan 8.360 nan 0.000 0.413 30 C N 6.673 126.049 119.300 0.128 0.000 2.301 30 C HA 0.413 4.872 4.460 -0.002 0.000 0.323 30 C C 1.223 176.184 174.990 -0.047 0.000 1.265 30 C CA -0.523 58.527 59.018 0.053 0.000 1.503 30 C CB -0.789 27.038 27.740 0.145 0.000 2.195 30 C HN 0.967 nan 8.230 nan 0.000 0.477 31 L N 3.544 124.685 121.223 -0.137 0.000 2.240 31 L HA 0.130 4.469 4.340 -0.002 0.000 0.211 31 L C 1.075 177.881 176.870 -0.107 0.000 1.106 31 L CA 1.067 55.830 54.840 -0.128 0.000 0.793 31 L CB -0.252 41.701 42.059 -0.177 0.000 0.927 31 L HN 0.830 nan 8.230 nan 0.000 0.446 32 E N -1.885 118.242 120.200 -0.122 0.000 2.423 32 E HA 0.269 4.618 4.350 -0.002 0.000 0.280 32 E C -0.694 175.869 176.600 -0.061 0.000 1.030 32 E CA -0.824 55.527 56.400 -0.081 0.000 0.812 32 E CB 0.924 30.573 29.700 -0.084 0.000 1.313 32 E HN -0.033 nan 8.360 nan 0.000 0.456 33 S N 1.102 116.786 115.700 -0.026 0.000 2.593 33 S HA 0.150 4.619 4.470 -0.002 0.000 0.300 33 S C 0.009 174.616 174.600 0.011 0.000 1.267 33 S CA -0.241 57.961 58.200 0.003 0.000 1.065 33 S CB -0.123 63.082 63.200 0.009 0.000 0.807 33 S HN 0.434 nan 8.310 nan 0.000 0.499 34 L N 2.739 123.993 121.223 0.052 0.000 2.354 34 L HA 0.489 4.827 4.340 -0.002 0.000 0.269 34 L C 1.305 178.279 176.870 0.173 0.000 1.005 34 L CA -0.844 54.070 54.840 0.123 0.000 0.819 34 L CB 1.787 43.900 42.059 0.089 0.000 1.311 34 L HN 0.762 nan 8.230 nan 0.000 0.423 35 K N 0.168 120.681 120.400 0.189 0.000 2.103 35 K HA -0.009 4.309 4.320 -0.002 0.000 0.204 35 K C 0.157 176.636 176.600 -0.201 0.000 1.052 35 K CA 1.081 57.316 56.287 -0.085 0.000 0.945 35 K CB 0.196 32.529 32.500 -0.278 0.000 0.722 35 K HN 0.562 nan 8.250 nan 0.000 0.443 36 H N -0.408 118.790 119.070 0.214 0.000 2.850 36 H HA 0.213 4.768 4.556 -0.002 0.000 0.297 36 H C -0.673 174.681 175.328 0.043 0.000 1.508 36 H CA -0.854 55.173 56.048 -0.036 0.000 1.513 36 H CB 0.731 30.254 29.762 -0.399 0.000 1.803 36 H HN -0.051 nan 8.280 nan 0.000 0.830 37 D N 0.366 120.795 120.400 0.048 0.000 2.253 37 D HA 0.247 4.885 4.640 -0.002 0.000 0.249 37 D C -0.247 176.108 176.300 0.092 0.000 1.049 37 D CA -0.303 53.747 54.000 0.082 0.000 0.929 37 D CB 1.350 42.168 40.800 0.029 0.000 1.176 37 D HN 0.178 nan 8.370 nan 0.000 0.437 38 L N 0.877 122.202 121.223 0.170 0.000 2.322 38 L HA 0.395 4.734 4.340 -0.002 0.000 0.279 38 L C 0.254 177.116 176.870 -0.013 0.000 1.036 38 L CA -0.523 54.383 54.840 0.110 0.000 0.807 38 L CB 1.448 43.564 42.059 0.096 0.000 1.226 38 L HN 0.343 nan 8.230 nan 0.000 0.433 39 E N 1.986 122.102 120.200 -0.141 0.000 2.260 39 E HA 0.293 4.642 4.350 -0.002 0.000 0.266 39 E C -1.940 174.533 176.600 -0.211 0.000 0.887 39 E CA -0.645 55.699 56.400 -0.092 0.000 0.777 39 E CB 1.266 30.936 29.700 -0.050 0.000 1.205 39 E HN 0.347 nan 8.360 nan 0.000 0.414 40 W N 3.891 125.200 121.300 0.014 0.000 2.390 40 W HA 0.434 5.093 4.660 -0.001 0.000 0.312 40 W C -0.023 176.622 176.519 0.210 0.000 1.123 40 W CA -0.542 56.872 57.345 0.115 0.000 1.202 40 W CB 1.223 30.804 29.460 0.202 0.000 1.251 40 W HN 0.228 nan 8.180 nan 0.000 0.511 41 K N 2.772 123.354 120.400 0.304 0.000 2.318 41 K HA 0.675 4.994 4.320 -0.002 0.000 0.249 41 K C -1.566 175.074 176.600 0.066 0.000 0.942 41 K CA -1.347 55.026 56.287 0.142 0.000 0.808 41 K CB 2.378 34.894 32.500 0.025 0.000 1.189 41 K HN 0.264 nan 8.250 nan 0.000 0.428 42 L N 1.168 122.307 121.223 -0.141 0.000 2.333 42 L HA 0.478 4.817 4.340 -0.002 0.000 0.280 42 L C -1.267 175.503 176.870 -0.166 0.000 1.004 42 L CA 0.272 54.977 54.840 -0.224 0.000 0.820 42 L CB 1.987 43.742 42.059 -0.506 0.000 1.247 42 L HN 0.567 nan 8.230 nan 0.000 0.416 43 T N 4.232 118.724 114.554 -0.104 0.000 2.848 43 T HA 0.340 4.689 4.350 -0.002 0.000 0.285 43 T C -1.529 173.160 174.700 -0.017 0.000 0.995 43 T CA -0.196 61.873 62.100 -0.053 0.000 0.970 43 T CB 0.953 69.797 68.868 -0.039 0.000 0.976 43 T HN 0.408 nan 8.240 nan 0.000 0.441 44 Y N 2.879 123.113 120.300 -0.110 0.000 2.328 44 Y HA 0.542 5.091 4.550 -0.002 0.000 0.337 44 Y C -0.383 175.514 175.900 -0.005 0.000 1.008 44 Y CA -0.769 57.285 58.100 -0.076 0.000 1.129 44 Y CB 0.877 39.280 38.460 -0.096 0.000 1.185 44 Y HN 0.380 nan 8.280 nan 0.000 0.476 45 V N 7.628 127.335 119.914 -0.345 0.000 2.387 45 V HA 0.136 4.255 4.120 -0.002 0.000 0.260 45 V C 1.038 177.080 176.094 -0.086 0.000 1.054 45 V CA 0.819 63.027 62.300 -0.153 0.000 0.967 45 V CB 0.574 32.314 31.823 -0.138 0.000 1.036 45 V HN 1.138 nan 8.190 nan 0.000 0.481 46 G N 3.558 112.459 108.800 0.168 0.000 2.421 46 G HA2 -0.003 3.955 3.960 -0.002 0.000 0.217 46 G HA3 -0.003 3.955 3.960 -0.002 0.000 0.217 46 G C 0.667 175.647 174.900 0.134 0.000 1.143 46 G CA 0.831 46.089 45.100 0.264 0.000 0.784 46 G HN 0.672 nan 8.290 nan 0.000 0.541 47 S N -1.251 114.515 115.700 0.111 0.000 2.546 47 S HA 0.402 4.871 4.470 -0.002 0.000 0.272 47 S C 1.061 175.697 174.600 0.060 0.000 1.140 47 S CA 0.348 58.583 58.200 0.058 0.000 0.920 47 S CB 1.599 64.816 63.200 0.029 0.000 1.083 47 S HN 0.345 nan 8.310 nan 0.000 0.476 48 S N 3.961 119.684 115.700 0.037 0.000 2.515 48 S HA 0.023 4.492 4.470 -0.002 0.000 0.231 48 S C 1.346 175.972 174.600 0.043 0.000 0.987 48 S CA 0.237 58.459 58.200 0.037 0.000 0.936 48 S CB -0.296 62.923 63.200 0.031 0.000 0.766 48 S HN 0.762 nan 8.310 nan 0.000 0.528 49 R N 0.731 121.263 120.500 0.054 0.000 2.240 49 R HA 0.296 4.634 4.340 -0.002 0.000 0.203 49 R C 0.387 176.729 176.300 0.071 0.000 1.011 49 R CA 0.616 56.750 56.100 0.057 0.000 1.007 49 R CB 0.130 30.463 30.300 0.056 0.000 0.911 49 R HN 0.390 nan 8.270 nan 0.000 0.468 50 S N -0.977 114.781 115.700 0.096 0.000 2.556 50 S HA 0.153 4.622 4.470 -0.002 0.000 0.280 50 S C -0.158 174.484 174.600 0.069 0.000 1.141 50 S CA -0.712 57.537 58.200 0.081 0.000 0.883 50 S CB 1.027 64.293 63.200 0.111 0.000 1.103 50 S HN 0.000 nan 8.310 nan 0.000 0.453 51 L N 3.139 124.374 121.223 0.021 0.000 2.456 51 L HA 0.090 4.428 4.340 -0.002 0.000 0.224 51 L C 1.678 178.532 176.870 -0.027 0.000 1.148 51 L CA 1.353 56.195 54.840 0.004 0.000 0.825 51 L CB -0.438 41.613 42.059 -0.015 0.000 0.937 51 L HN 0.660 nan 8.230 nan 0.000 0.450 52 D N -1.192 119.157 120.400 -0.085 0.000 2.265 52 D HA -0.162 4.477 4.640 -0.002 0.000 0.208 52 D C 1.596 177.710 176.300 -0.310 0.000 0.977 52 D CA 1.148 55.013 54.000 -0.226 0.000 0.871 52 D CB -0.078 40.502 40.800 -0.366 0.000 0.925 52 D HN 0.435 nan 8.370 nan 0.000 0.485 53 H N 0.132 119.221 119.070 0.032 0.000 2.520 53 H HA 0.137 4.692 4.556 -0.002 0.000 0.284 53 H C -0.207 175.163 175.328 0.071 0.000 1.037 53 H CA -0.210 55.870 56.048 0.053 0.000 1.168 53 H CB 0.190 29.988 29.762 0.061 0.000 1.497 53 H HN 0.031 nan 8.280 nan 0.000 0.547 54 D N 1.773 122.236 120.400 0.105 0.000 2.414 54 D HA 0.085 4.724 4.640 -0.002 0.000 0.242 54 D C 0.361 176.717 176.300 0.094 0.000 1.129 54 D CA 0.425 54.480 54.000 0.091 0.000 0.885 54 D CB 1.086 41.906 40.800 0.033 0.000 1.198 54 D HN 0.231 nan 8.370 nan 0.000 0.437 55 Q N 1.624 121.496 119.800 0.121 0.000 2.325 55 Q HA 0.225 4.564 4.340 -0.002 0.000 0.270 55 Q C -0.715 175.307 176.000 0.037 0.000 1.020 55 Q CA -0.896 54.954 55.803 0.079 0.000 0.785 55 Q CB 2.061 30.852 28.738 0.089 0.000 1.259 55 Q HN 0.251 nan 8.270 nan 0.000 0.452 56 E N 3.222 123.422 120.200 0.000 0.000 2.257 56 E HA 0.063 4.412 4.350 -0.002 0.000 0.278 56 E C 0.426 176.991 176.600 -0.058 0.000 1.049 56 E CA 0.160 56.541 56.400 -0.033 0.000 0.876 56 E CB 1.020 30.702 29.700 -0.030 0.000 1.035 56 E HN 0.632 nan 8.360 nan 0.000 0.419 57 L N 1.162 122.318 121.223 -0.110 0.000 2.357 57 L HA 0.174 4.513 4.340 -0.002 0.000 0.211 57 L C 0.707 177.479 176.870 -0.164 0.000 1.075 57 L CA 0.541 55.296 54.840 -0.143 0.000 0.830 57 L CB 0.319 42.247 42.059 -0.218 0.000 0.996 57 L HN 0.367 nan 8.230 nan 0.000 0.467 58 D N -1.622 118.637 120.400 -0.235 0.000 2.653 58 D HA 0.363 5.002 4.640 -0.002 0.000 0.258 58 D C -1.585 174.617 176.300 -0.163 0.000 1.252 58 D CA -0.066 53.785 54.000 -0.249 0.000 0.777 58 D CB 2.458 42.927 40.800 -0.550 0.000 1.339 58 D HN -0.200 nan 8.370 nan 0.000 0.422 59 S N 1.044 116.777 115.700 0.055 0.000 2.533 59 S HA 0.696 5.165 4.470 -0.002 0.000 0.271 59 S C -1.703 173.081 174.600 0.306 0.000 1.143 59 S CA -0.743 57.572 58.200 0.192 0.000 0.891 59 S CB 0.853 64.107 63.200 0.090 0.000 1.105 59 S HN 0.419 nan 8.310 nan 0.000 0.468 60 I N 4.539 125.305 120.570 0.325 0.000 2.478 60 I HA 0.598 4.767 4.170 -0.002 0.000 0.287 60 I C -1.724 174.443 176.117 0.083 0.000 1.042 60 I CA -1.054 60.316 61.300 0.117 0.000 1.067 60 I CB 1.379 39.265 38.000 -0.191 0.000 1.233 60 I HN 0.692 nan 8.210 nan 0.000 0.431 61 L N 8.979 130.235 121.223 0.055 0.000 2.296 61 L HA 0.673 5.012 4.340 -0.002 0.000 0.286 61 L C -1.424 175.480 176.870 0.056 0.000 1.023 61 L CA -0.265 54.608 54.840 0.054 0.000 0.812 61 L CB 1.654 43.737 42.059 0.040 0.000 1.223 61 L HN 0.367 nan 8.230 nan 0.000 0.421 62 V N 4.320 124.288 119.914 0.089 0.000 2.588 62 V HA 0.963 5.082 4.120 -0.002 0.000 0.304 62 V C 0.112 176.285 176.094 0.131 0.000 1.042 62 V CA -0.122 62.248 62.300 0.117 0.000 0.877 62 V CB 1.522 33.459 31.823 0.189 0.000 0.996 62 V HN 0.980 nan 8.190 nan 0.000 0.425 63 G N 4.597 113.464 108.800 0.111 0.000 2.716 63 G HA2 0.666 4.625 3.960 -0.002 0.000 0.299 63 G HA3 0.666 4.625 3.960 -0.002 0.000 0.299 63 G C -2.962 171.987 174.900 0.081 0.000 1.450 63 G CA -0.651 44.515 45.100 0.111 0.000 0.968 63 G HN 0.591 nan 8.290 nan 0.000 0.566 64 P HA 0.503 nan 4.420 nan 0.000 0.275 64 P C -0.302 177.084 177.300 0.143 0.000 1.266 64 P CA -0.398 62.766 63.100 0.108 0.000 0.793 64 P CB 1.064 32.809 31.700 0.075 0.000 1.074 65 V N 1.773 121.794 119.914 0.178 0.000 2.432 65 V HA 0.227 4.346 4.120 -0.002 0.000 0.275 65 V C -2.045 174.146 176.094 0.162 0.000 1.043 65 V CA -1.474 60.959 62.300 0.223 0.000 0.925 65 V CB 0.500 32.486 31.823 0.272 0.000 0.985 65 V HN 0.573 nan 8.190 nan 0.000 0.466 66 P HA 0.192 nan 4.420 nan 0.000 0.271 66 P C -0.320 177.022 177.300 0.069 0.000 1.216 66 P CA -0.141 63.009 63.100 0.083 0.000 0.776 66 P CB 0.599 32.334 31.700 0.058 0.000 0.881 67 V N 2.798 122.732 119.914 0.034 0.000 2.811 67 V HA 0.520 4.638 4.120 -0.002 0.000 0.302 67 V C 1.090 177.180 176.094 -0.008 0.000 1.063 67 V CA 1.403 63.710 62.300 0.012 0.000 1.088 67 V CB 0.057 31.878 31.823 -0.003 0.000 0.982 67 V HN 1.077 nan 8.190 nan 0.000 0.485 68 G N 3.227 112.016 108.800 -0.018 0.000 2.500 68 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.209 68 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.209 68 G C -0.725 174.133 174.900 -0.070 0.000 1.283 68 G CA -0.484 44.593 45.100 -0.039 0.000 0.960 68 G HN 0.902 nan 8.290 nan 0.000 0.528 69 V N 2.389 122.247 119.914 -0.093 0.000 2.530 69 V HA 0.425 4.544 4.120 -0.002 0.000 0.282 69 V C 0.393 176.341 176.094 -0.243 0.000 1.048 69 V CA -0.401 61.808 62.300 -0.152 0.000 0.997 69 V CB 1.129 32.888 31.823 -0.106 0.000 0.987 69 V HN 0.629 nan 8.190 nan 0.000 0.477 70 N N 4.372 122.785 118.700 -0.479 0.000 2.272 70 N HA 0.554 5.293 4.740 -0.002 0.000 0.305 70 N C -0.999 174.202 175.510 -0.515 0.000 1.103 70 N CA -0.799 51.905 53.050 -0.576 0.000 0.791 70 N CB 2.912 40.774 38.487 -1.041 0.000 1.356 70 N HN 0.567 nan 8.380 nan 0.000 0.486 71 K N 1.198 121.444 120.400 -0.257 0.000 2.426 71 K HA 0.571 4.890 4.320 -0.002 0.000 0.251 71 K C -1.200 175.390 176.600 -0.016 0.000 0.941 71 K CA -0.665 55.513 56.287 -0.182 0.000 0.808 71 K CB 2.223 34.634 32.500 -0.150 0.000 1.265 71 K HN 0.541 nan 8.250 nan 0.000 0.432 72 F N -1.368 118.466 119.950 -0.192 0.000 2.711 72 F HA 0.646 5.172 4.527 -0.003 0.000 0.313 72 F C -1.316 174.358 175.800 -0.210 0.000 1.141 72 F CA -1.299 56.588 58.000 -0.189 0.000 0.941 72 F CB 0.739 39.607 39.000 -0.219 0.000 1.349 72 F HN 0.183 nan 8.300 nan 0.000 0.464 73 V N -0.310 119.607 119.914 0.004 0.000 2.680 73 V HA 0.685 4.804 4.120 -0.002 0.000 0.309 73 V C -1.455 174.723 176.094 0.140 0.000 1.052 73 V CA -0.786 61.497 62.300 -0.030 0.000 0.908 73 V CB 1.572 33.416 31.823 0.035 0.000 1.001 73 V HN 0.741 nan 8.190 nan 0.000 0.431 74 F N 2.285 122.382 119.950 0.245 0.000 2.421 74 F HA 0.698 5.224 4.527 -0.001 0.000 0.337 74 F C 0.778 176.702 175.800 0.207 0.000 1.105 74 F CA -0.507 57.663 58.000 0.283 0.000 1.049 74 F CB 2.034 41.252 39.000 0.364 0.000 1.139 74 F HN 0.674 nan 8.300 nan 0.000 0.479 75 S N 3.151 119.082 115.700 0.386 0.000 2.577 75 S HA 0.759 5.228 4.470 -0.002 0.000 0.294 75 S C -0.553 174.184 174.600 0.227 0.000 1.161 75 S CA -0.511 57.835 58.200 0.244 0.000 1.143 75 S CB -0.106 63.180 63.200 0.143 0.000 0.991 75 S HN 0.746 nan 8.310 nan 0.000 0.475 76 A N 4.095 127.049 122.820 0.223 0.000 2.309 76 A HA 0.551 4.870 4.320 -0.002 0.000 0.298 76 A C -0.107 177.547 177.584 0.117 0.000 1.165 76 A CA -0.677 51.423 52.037 0.106 0.000 0.821 76 A CB 0.282 19.257 19.000 -0.042 0.000 1.102 76 A HN 0.751 nan 8.150 nan 0.000 0.500 77 D N 3.274 123.708 120.400 0.056 0.000 2.449 77 D HA 0.221 4.859 4.640 -0.002 0.000 0.236 77 D C -1.951 174.374 176.300 0.042 0.000 1.149 77 D CA -0.331 53.694 54.000 0.041 0.000 0.878 77 D CB 0.362 41.171 40.800 0.015 0.000 1.198 77 D HN 0.350 nan 8.370 nan 0.000 0.446 78 P HA 0.208 nan 4.420 nan 0.000 0.274 78 P C -2.564 174.642 177.300 -0.157 0.000 1.256 78 P CA -1.159 61.922 63.100 -0.032 0.000 0.795 78 P CB -0.216 31.383 31.700 -0.170 0.000 1.038 79 P HA 0.077 nan 4.420 nan 0.000 0.272 79 P C -0.414 176.842 177.300 -0.075 0.000 1.240 79 P CA 0.018 62.948 63.100 -0.283 0.000 0.791 79 P CB 0.273 31.580 31.700 -0.656 0.000 0.978 80 S N 0.694 116.404 115.700 0.016 0.000 2.465 80 S HA 0.320 4.789 4.470 -0.002 0.000 0.279 80 S C 1.523 176.205 174.600 0.136 0.000 1.201 80 S CA -0.234 58.019 58.200 0.088 0.000 1.053 80 S CB 0.949 64.183 63.200 0.057 0.000 0.953 80 S HN 0.549 nan 8.310 nan 0.000 0.488 81 A N 3.359 126.285 122.820 0.176 0.000 1.940 81 A HA -0.124 4.195 4.320 -0.002 0.000 0.219 81 A C 1.798 179.403 177.584 0.035 0.000 1.176 81 A CA 1.373 53.451 52.037 0.068 0.000 0.631 81 A CB -0.512 18.431 19.000 -0.094 0.000 0.814 81 A HN 0.722 nan 8.150 nan 0.000 0.446 82 E N 0.076 120.302 120.200 0.043 0.000 2.265 82 E HA -0.088 4.260 4.350 -0.002 0.000 0.196 82 E C 1.469 178.100 176.600 0.051 0.000 0.996 82 E CA 0.768 57.190 56.400 0.036 0.000 0.832 82 E CB -0.301 29.420 29.700 0.035 0.000 0.756 82 E HN 0.663 nan 8.360 nan 0.000 0.491 83 L N 0.166 121.433 121.223 0.074 0.000 2.592 83 L HA 0.239 4.577 4.340 -0.002 0.000 0.227 83 L C 0.312 177.257 176.870 0.126 0.000 1.127 83 L CA -0.157 54.746 54.840 0.105 0.000 0.884 83 L CB 0.134 42.259 42.059 0.111 0.000 1.065 83 L HN 0.035 nan 8.230 nan 0.000 0.457 84 I N 0.698 121.319 120.570 0.084 0.000 2.359 84 I HA 0.264 4.433 4.170 -0.002 0.000 0.294 84 I C -2.066 174.029 176.117 -0.037 0.000 0.987 84 I CA -2.140 59.191 61.300 0.052 0.000 1.225 84 I CB 1.329 39.399 38.000 0.117 0.000 1.366 84 I HN -0.258 nan 8.210 nan 0.000 0.466 85 P HA -0.041 nan 4.420 nan 0.000 0.260 85 P C 0.480 177.739 177.300 -0.068 0.000 1.185 85 P CA 0.166 63.182 63.100 -0.140 0.000 0.763 85 P CB 0.805 32.368 31.700 -0.228 0.000 0.776 86 A N 3.959 126.752 122.820 -0.045 0.000 1.986 86 A HA -0.237 4.082 4.320 -0.002 0.000 0.220 86 A C 2.156 179.721 177.584 -0.032 0.000 1.171 86 A CA 2.341 54.358 52.037 -0.034 0.000 0.640 86 A CB -1.396 17.592 19.000 -0.020 0.000 0.811 86 A HN 0.579 nan 8.150 nan 0.000 0.451 87 S N -0.633 115.049 115.700 -0.030 0.000 2.481 87 S HA -0.071 4.398 4.470 -0.002 0.000 0.231 87 S C 1.225 175.811 174.600 -0.023 0.000 0.996 87 S CA 1.221 59.408 58.200 -0.021 0.000 0.942 87 S CB -0.245 62.944 63.200 -0.017 0.000 0.768 87 S HN 0.705 nan 8.310 nan 0.000 0.520 88 E N -0.059 120.125 120.200 -0.027 0.000 2.498 88 E HA 0.255 4.604 4.350 -0.002 0.000 0.203 88 E C 1.387 177.995 176.600 0.013 0.000 1.013 88 E CA -0.155 56.239 56.400 -0.009 0.000 0.927 88 E CB 0.105 29.796 29.700 -0.015 0.000 1.012 88 E HN 0.352 nan 8.360 nan 0.000 0.482 89 L N 0.769 121.984 121.223 -0.014 0.000 2.005 89 L HA -0.065 4.274 4.340 -0.002 0.000 0.207 89 L C 1.189 178.028 176.870 -0.050 0.000 1.072 89 L CA 1.578 56.404 54.840 -0.023 0.000 0.744 89 L CB 0.132 42.120 42.059 -0.118 0.000 0.895 89 L HN -0.118 nan 8.230 nan 0.000 0.433 90 V N 1.551 121.388 119.914 -0.129 0.000 2.135 90 V HA 0.348 4.467 4.120 -0.002 0.000 0.287 90 V C 0.149 176.184 176.094 -0.098 0.000 1.607 90 V CA 0.375 62.554 62.300 -0.201 0.000 1.585 90 V CB -1.614 29.935 31.823 -0.457 0.000 1.470 90 V HN 0.568 nan 8.190 nan 0.000 0.513 91 S N 0.563 116.255 115.700 -0.013 0.000 2.656 91 S HA 0.639 5.108 4.470 -0.002 0.000 0.273 91 S C -0.768 173.862 174.600 0.049 0.000 1.168 91 S CA -0.701 57.503 58.200 0.007 0.000 0.817 91 S CB 1.855 65.057 63.200 0.003 0.000 1.146 91 S HN 0.136 nan 8.310 nan 0.000 0.475 92 V N 1.155 121.091 119.914 0.038 0.000 2.843 92 V HA 0.578 4.696 4.120 -0.002 0.000 0.305 92 V C 0.362 176.497 176.094 0.068 0.000 1.065 92 V CA 1.382 63.718 62.300 0.060 0.000 1.116 92 V CB 1.035 32.870 31.823 0.020 0.000 0.968 92 V HN 1.241 nan 8.190 nan 0.000 0.487 93 T N 3.853 118.458 114.554 0.086 0.000 2.598 93 T HA 0.665 5.014 4.350 -0.002 0.000 0.289 93 T C -1.049 173.685 174.700 0.056 0.000 1.056 93 T CA 0.220 62.334 62.100 0.023 0.000 1.088 93 T CB 1.550 70.351 68.868 -0.112 0.000 1.519 93 T HN 1.234 nan 8.240 nan 0.000 0.488 94 V N 0.955 120.820 119.914 -0.081 0.000 2.962 94 V HA 0.884 5.003 4.120 -0.002 0.000 0.313 94 V C -0.544 175.438 176.094 -0.186 0.000 1.099 94 V CA -1.148 61.107 62.300 -0.076 0.000 0.971 94 V CB 1.216 32.984 31.823 -0.090 0.000 1.028 94 V HN 1.011 nan 8.190 nan 0.000 0.430 95 I N 1.001 121.535 120.570 -0.061 0.000 2.693 95 I HA 0.840 5.009 4.170 -0.002 0.000 0.303 95 I C -1.162 174.962 176.117 0.011 0.000 1.025 95 I CA -1.017 60.262 61.300 -0.034 0.000 1.086 95 I CB 2.075 40.114 38.000 0.065 0.000 1.268 95 I HN 0.584 nan 8.210 nan 0.000 0.440 96 L N 5.308 126.516 121.223 -0.025 0.000 2.410 96 L HA 0.547 4.885 4.340 -0.002 0.000 0.270 96 L C -1.036 175.817 176.870 -0.029 0.000 0.983 96 L CA -0.672 54.150 54.840 -0.031 0.000 0.822 96 L CB 2.156 44.185 42.059 -0.049 0.000 1.285 96 L HN 0.556 nan 8.230 nan 0.000 0.409 97 L N 2.314 123.532 121.223 -0.007 0.000 2.307 97 L HA 0.740 5.079 4.340 -0.002 0.000 0.284 97 L C -0.287 176.610 176.870 0.046 0.000 1.023 97 L CA 0.364 55.230 54.840 0.043 0.000 0.810 97 L CB 1.833 43.933 42.059 0.069 0.000 1.231 97 L HN 0.599 nan 8.230 nan 0.000 0.423 98 S N 4.467 120.192 115.700 0.042 0.000 2.571 98 S HA 0.585 5.054 4.470 -0.002 0.000 0.284 98 S C -1.304 173.166 174.600 -0.216 0.000 1.128 98 S CA -0.588 57.563 58.200 -0.083 0.000 0.970 98 S CB 1.046 64.192 63.200 -0.090 0.000 1.039 98 S HN 0.874 nan 8.310 nan 0.000 0.485 99 C N 3.970 122.928 119.300 -0.571 0.000 2.351 99 C HA 0.889 5.348 4.460 -0.002 0.000 0.326 99 C C -0.174 174.283 174.990 -0.889 0.000 1.272 99 C CA -0.059 58.347 59.018 -1.019 0.000 1.650 99 C CB 0.487 27.045 27.740 -1.971 0.000 2.257 99 C HN 0.914 nan 8.230 nan 0.000 0.505 100 S N 3.387 118.806 115.700 -0.468 0.000 2.542 100 S HA 0.595 5.064 4.470 -0.002 0.000 0.293 100 S C -1.586 173.070 174.600 0.093 0.000 1.089 100 S CA -0.335 57.773 58.200 -0.153 0.000 0.961 100 S CB 1.484 64.585 63.200 -0.166 0.000 1.062 100 S HN 0.732 nan 8.310 nan 0.000 0.483 101 Y N 1.949 122.280 120.300 0.051 0.000 2.341 101 Y HA 0.403 4.952 4.550 -0.002 0.000 0.338 101 Y C 0.182 176.010 175.900 -0.120 0.000 0.965 101 Y CA -0.809 57.276 58.100 -0.024 0.000 1.108 101 Y CB 0.911 39.277 38.460 -0.156 0.000 1.180 101 Y HN 0.839 nan 8.280 nan 0.000 0.458 102 D N 4.515 124.414 120.400 -0.834 0.000 2.737 102 D HA -0.203 4.436 4.640 -0.002 0.000 0.233 102 D C 1.096 177.156 176.300 -0.400 0.000 1.155 102 D CA 2.213 55.788 54.000 -0.710 0.000 0.667 102 D CB -1.148 39.049 40.800 -1.004 0.000 1.060 102 D HN 1.404 nan 8.370 nan 0.000 0.427 103 G N -0.562 108.077 108.800 -0.268 0.000 2.184 103 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.264 103 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.264 103 G C 0.379 175.171 174.900 -0.181 0.000 0.975 103 G CA 0.400 45.382 45.100 -0.196 0.000 0.642 103 G HN 0.590 nan 8.290 nan 0.000 0.536 104 R N 0.878 121.270 120.500 -0.180 0.000 2.229 104 R HA 0.381 4.720 4.340 -0.002 0.000 0.332 104 R C 0.129 176.364 176.300 -0.109 0.000 0.989 104 R CA -0.585 55.417 56.100 -0.165 0.000 0.842 104 R CB 1.193 31.377 30.300 -0.194 0.000 1.119 104 R HN 0.467 nan 8.270 nan 0.000 0.456 105 E N 3.524 123.623 120.200 -0.169 0.000 2.366 105 E HA -0.051 4.298 4.350 -0.002 0.000 0.266 105 E C -0.167 176.417 176.600 -0.026 0.000 1.015 105 E CA 0.040 56.327 56.400 -0.188 0.000 0.906 105 E CB 0.439 29.962 29.700 -0.295 0.000 0.979 105 E HN 0.592 nan 8.360 nan 0.000 0.443 106 F N 3.187 123.133 119.950 -0.007 0.000 2.752 106 F HA 0.388 4.914 4.527 -0.002 0.000 0.310 106 F C -0.351 175.583 175.800 0.223 0.000 1.097 106 F CA -0.541 57.540 58.000 0.134 0.000 1.238 106 F CB 0.669 39.680 39.000 0.018 0.000 1.061 106 F HN 0.199 nan 8.300 nan 0.000 0.591 107 V N 1.507 121.192 119.914 -0.382 0.000 2.969 107 V HA 0.609 4.728 4.120 -0.002 0.000 0.304 107 V C -1.539 174.461 176.094 -0.156 0.000 1.192 107 V CA -0.804 61.377 62.300 -0.199 0.000 0.962 107 V CB 2.317 34.035 31.823 -0.175 0.000 1.045 107 V HN 0.411 nan 8.190 nan 0.000 0.428 108 R N 4.296 124.765 120.500 -0.052 0.000 2.628 108 R HA 0.852 5.191 4.340 -0.002 0.000 0.288 108 R C -2.321 173.939 176.300 -0.067 0.000 0.980 108 R CA -0.459 55.625 56.100 -0.027 0.000 0.891 108 R CB 2.371 32.712 30.300 0.068 0.000 1.188 108 R HN 0.563 nan 8.270 nan 0.000 0.450 109 V N 3.059 122.932 119.914 -0.068 0.000 2.487 109 V HA 0.647 4.766 4.120 -0.002 0.000 0.298 109 V C 0.192 176.160 176.094 -0.211 0.000 1.028 109 V CA -0.613 61.593 62.300 -0.157 0.000 0.860 109 V CB 1.708 33.457 31.823 -0.123 0.000 0.991 109 V HN 0.931 nan 8.190 nan 0.000 0.427 110 G N 3.092 111.704 108.800 -0.315 0.000 2.416 110 G HA2 0.689 4.648 3.960 -0.002 0.000 0.329 110 G HA3 0.689 4.648 3.960 -0.002 0.000 0.329 110 G C -1.769 172.847 174.900 -0.473 0.000 1.173 110 G CA -0.379 44.545 45.100 -0.293 0.000 0.929 110 G HN 0.468 nan 8.290 nan 0.000 0.475 111 Y N 0.032 120.239 120.300 -0.155 0.000 2.462 111 Y HA 0.433 4.981 4.550 -0.002 0.000 0.346 111 Y C -0.528 175.263 175.900 -0.182 0.000 0.976 111 Y CA -0.773 57.255 58.100 -0.119 0.000 1.044 111 Y CB 1.949 40.448 38.460 0.065 0.000 1.230 111 Y HN 0.502 nan 8.280 nan 0.000 0.455 112 Y N 1.315 121.736 120.300 0.201 0.000 2.346 112 Y HA 0.434 4.982 4.550 -0.002 0.000 0.330 112 Y C -0.084 175.902 175.900 0.144 0.000 1.178 112 Y CA -0.731 57.444 58.100 0.125 0.000 1.331 112 Y CB 0.667 39.179 38.460 0.086 0.000 1.253 112 Y HN 0.198 nan 8.280 nan 0.000 0.529 113 V N 3.710 123.792 119.914 0.281 0.000 2.409 113 V HA 0.252 4.371 4.120 -0.002 0.000 0.290 113 V C -0.468 175.732 176.094 0.176 0.000 1.017 113 V CA -1.193 61.234 62.300 0.212 0.000 0.841 113 V CB 1.390 33.346 31.823 0.222 0.000 1.003 113 V HN 0.692 nan 8.190 nan 0.000 0.426 114 N N 4.145 122.929 118.700 0.141 0.000 2.524 114 N HA 0.360 5.099 4.740 -0.002 0.000 0.283 114 N C -0.690 174.888 175.510 0.112 0.000 1.142 114 N CA -0.163 52.948 53.050 0.102 0.000 0.984 114 N CB 0.952 39.479 38.487 0.067 0.000 1.155 114 N HN 0.667 nan 8.380 nan 0.000 0.467 115 N N 1.716 120.474 118.700 0.095 0.000 2.354 115 N HA 0.252 4.991 4.740 -0.002 0.000 0.287 115 N C -1.366 174.139 175.510 -0.009 0.000 1.016 115 N CA -0.364 52.739 53.050 0.088 0.000 0.871 115 N CB 1.881 40.450 38.487 0.136 0.000 1.299 115 N HN 0.631 nan 8.380 nan 0.000 0.482 116 E N 1.781 121.968 120.200 -0.021 0.000 2.331 116 E HA 0.247 4.596 4.350 -0.002 0.000 0.275 116 E C -1.027 175.565 176.600 -0.013 0.000 0.895 116 E CA -0.497 55.879 56.400 -0.041 0.000 0.753 116 E CB 1.452 31.167 29.700 0.025 0.000 1.216 116 E HN 0.268 nan 8.360 nan 0.000 0.434 117 Y N 1.816 122.140 120.300 0.040 0.000 2.457 117 Y HA -0.020 4.529 4.550 -0.002 0.000 0.341 117 Y C 1.370 177.301 175.900 0.052 0.000 1.240 117 Y CA 0.341 58.469 58.100 0.046 0.000 1.437 117 Y CB 0.601 39.066 38.460 0.009 0.000 1.328 117 Y HN 0.560 nan 8.280 nan 0.000 0.588 118 D N -0.935 119.636 120.400 0.286 0.000 2.328 118 D HA 0.010 4.648 4.640 -0.002 0.000 0.221 118 D C -0.412 175.963 176.300 0.125 0.000 1.072 118 D CA 0.296 54.404 54.000 0.179 0.000 0.850 118 D CB 0.122 41.028 40.800 0.178 0.000 0.922 118 D HN 0.318 nan 8.370 nan 0.000 0.516 119 E N 0.529 120.778 120.200 0.082 0.000 2.222 119 E HA 0.107 4.456 4.350 -0.002 0.000 0.267 119 E C 0.606 177.201 176.600 -0.008 0.000 0.884 119 E CA -0.480 55.919 56.400 -0.000 0.000 0.764 119 E CB 2.326 31.964 29.700 -0.103 0.000 1.169 119 E HN 0.160 nan 8.360 nan 0.000 0.413 120 E N 2.724 122.920 120.200 -0.006 0.000 2.070 120 E HA -0.296 4.053 4.350 -0.002 0.000 0.197 120 E C 1.434 178.019 176.600 -0.026 0.000 1.004 120 E CA 1.810 58.208 56.400 -0.004 0.000 0.805 120 E CB 0.202 29.899 29.700 -0.005 0.000 0.744 120 E HN 0.643 nan 8.360 nan 0.000 0.451 121 E N 0.242 120.407 120.200 -0.058 0.000 2.070 121 E HA -0.232 4.116 4.350 -0.002 0.000 0.197 121 E C 2.288 178.822 176.600 -0.110 0.000 1.004 121 E CA 1.498 57.849 56.400 -0.082 0.000 0.805 121 E CB -0.146 29.492 29.700 -0.103 0.000 0.744 121 E HN 0.375 nan 8.360 nan 0.000 0.451 122 L N 0.056 121.172 121.223 -0.178 0.000 2.109 122 L HA -0.108 4.230 4.340 -0.002 0.000 0.207 122 L C 2.853 179.700 176.870 -0.038 0.000 1.086 122 L CA 1.001 55.673 54.840 -0.281 0.000 0.760 122 L CB -0.338 41.306 42.059 -0.691 0.000 0.910 122 L HN 0.080 nan 8.230 nan 0.000 0.437 123 R N -0.205 120.335 120.500 0.066 0.000 2.081 123 R HA -0.138 4.200 4.340 -0.002 0.000 0.235 123 R C 2.220 178.563 176.300 0.072 0.000 1.131 123 R CA 1.087 57.267 56.100 0.135 0.000 0.960 123 R CB -0.222 30.137 30.300 0.099 0.000 0.856 123 R HN 0.375 nan 8.270 nan 0.000 0.436 124 E N 0.578 120.794 120.200 0.026 0.000 2.028 124 E HA -0.052 4.297 4.350 -0.002 0.000 0.191 124 E C 0.402 177.008 176.600 0.009 0.000 0.988 124 E CA 0.944 57.351 56.400 0.012 0.000 0.799 124 E CB -0.089 29.608 29.700 -0.004 0.000 0.755 124 E HN 0.310 nan 8.360 nan 0.000 0.447 125 N N 1.842 120.536 118.700 -0.010 0.000 2.904 125 N HA 0.191 4.930 4.740 -0.002 0.000 0.257 125 N C -2.614 172.883 175.510 -0.022 0.000 1.363 125 N CA -1.067 51.973 53.050 -0.016 0.000 0.856 125 N CB 1.721 40.188 38.487 -0.033 0.000 1.166 125 N HN 0.007 nan 8.380 nan 0.000 0.499 126 P HA 0.124 nan 4.420 nan 0.000 0.267 126 P C -2.354 174.970 177.300 0.041 0.000 1.209 126 P CA -0.643 62.515 63.100 0.097 0.000 0.763 126 P CB 0.154 31.978 31.700 0.206 0.000 0.816 127 P HA 0.110 nan 4.420 nan 0.000 0.275 127 P C 0.753 178.067 177.300 0.025 0.000 1.228 127 P CA -0.297 62.793 63.100 -0.016 0.000 0.786 127 P CB 0.834 32.496 31.700 -0.063 0.000 0.927 128 A N 2.967 125.793 122.820 0.011 0.000 1.940 128 A HA -0.151 4.168 4.320 -0.002 0.000 0.219 128 A C 1.290 178.885 177.584 0.019 0.000 1.176 128 A CA 1.218 53.264 52.037 0.015 0.000 0.631 128 A CB -0.603 18.401 19.000 0.006 0.000 0.814 128 A HN 0.591 nan 8.150 nan 0.000 0.446 129 K N 1.387 121.795 120.400 0.013 0.000 2.284 129 K HA 0.366 4.685 4.320 -0.002 0.000 0.287 129 K C -0.181 176.441 176.600 0.037 0.000 1.081 129 K CA -0.321 55.976 56.287 0.016 0.000 0.910 129 K CB 0.554 33.058 32.500 0.006 0.000 1.088 129 K HN 0.268 nan 8.250 nan 0.000 0.478 130 V N 2.078 122.022 119.914 0.050 0.000 2.763 130 V HA 0.041 4.160 4.120 -0.002 0.000 0.306 130 V C -0.178 175.981 176.094 0.108 0.000 1.059 130 V CA -0.111 62.254 62.300 0.108 0.000 1.138 130 V CB 0.672 32.512 31.823 0.028 0.000 0.940 130 V HN 0.746 nan 8.190 nan 0.000 0.489 131 Q N 2.837 122.769 119.800 0.221 0.000 2.563 131 Q HA 0.356 4.695 4.340 -0.002 0.000 0.232 131 Q C 0.824 176.965 176.000 0.235 0.000 1.106 131 Q CA -0.522 55.393 55.803 0.187 0.000 0.913 131 Q CB 1.614 30.430 28.738 0.131 0.000 1.175 131 Q HN 0.787 nan 8.270 nan 0.000 0.540 132 V N 1.528 121.481 119.914 0.066 0.000 2.380 132 V HA -0.311 3.808 4.120 -0.002 0.000 0.251 132 V C 1.922 178.037 176.094 0.035 0.000 1.063 132 V CA 2.383 64.657 62.300 -0.043 0.000 1.055 132 V CB -0.395 31.367 31.823 -0.102 0.000 0.657 132 V HN 0.793 nan 8.190 nan 0.000 0.455 133 D N -1.196 119.227 120.400 0.037 0.000 2.350 133 D HA -0.214 4.424 4.640 -0.002 0.000 0.216 133 D C 1.550 177.782 176.300 -0.114 0.000 0.968 133 D CA 1.162 55.135 54.000 -0.046 0.000 0.894 133 D CB -0.462 40.266 40.800 -0.120 0.000 0.909 133 D HN 0.549 nan 8.370 nan 0.000 0.520 134 H N -0.214 118.930 119.070 0.123 0.000 2.586 134 H HA 0.322 4.877 4.556 -0.002 0.000 0.273 134 H C 0.368 175.847 175.328 0.253 0.000 0.997 134 H CA -0.277 55.873 56.048 0.169 0.000 1.177 134 H CB 0.998 30.846 29.762 0.144 0.000 1.471 134 H HN 0.172 nan 8.280 nan 0.000 0.538 135 I N 1.885 122.602 120.570 0.245 0.000 2.371 135 I HA 0.062 4.231 4.170 -0.002 0.000 0.290 135 I C 0.023 176.224 176.117 0.140 0.000 1.028 135 I CA -0.312 61.057 61.300 0.115 0.000 1.345 135 I CB 1.537 39.508 38.000 -0.047 0.000 1.407 135 I HN -0.270 nan 8.210 nan 0.000 0.501 136 V N 7.107 127.088 119.914 0.111 0.000 2.435 136 V HA 0.432 4.550 4.120 -0.002 0.000 0.290 136 V C 0.147 176.295 176.094 0.090 0.000 1.030 136 V CA -0.699 61.654 62.300 0.089 0.000 0.881 136 V CB 1.679 33.543 31.823 0.069 0.000 0.983 136 V HN 0.794 nan 8.190 nan 0.000 0.445 137 R N 3.106 123.649 120.500 0.072 0.000 2.540 137 R HA 0.617 4.956 4.340 -0.002 0.000 0.287 137 R C -0.604 175.712 176.300 0.027 0.000 0.980 137 R CA -0.696 55.449 56.100 0.075 0.000 0.966 137 R CB 1.317 31.656 30.300 0.065 0.000 1.106 137 R HN 0.720 nan 8.270 nan 0.000 0.480 138 N N 3.115 121.847 118.700 0.054 0.000 2.549 138 N HA 0.270 5.009 4.740 -0.002 0.000 0.281 138 N C -1.143 174.406 175.510 0.065 0.000 1.084 138 N CA -0.620 52.451 53.050 0.036 0.000 0.862 138 N CB 1.155 39.667 38.487 0.041 0.000 1.333 138 N HN 0.560 nan 8.380 nan 0.000 0.523 139 I N 2.841 123.433 120.570 0.037 0.000 2.496 139 I HA 0.071 4.239 4.170 -0.002 0.000 0.285 139 I C 0.395 176.566 176.117 0.090 0.000 1.080 139 I CA -0.578 60.762 61.300 0.067 0.000 1.404 139 I CB 0.888 38.868 38.000 -0.034 0.000 1.403 139 I HN 0.477 nan 8.210 nan 0.000 0.539 140 L N 7.890 129.226 121.223 0.188 0.000 2.376 140 L HA 0.197 4.536 4.340 -0.002 0.000 0.250 140 L C 1.373 178.407 176.870 0.274 0.000 1.335 140 L CA 0.421 55.389 54.840 0.213 0.000 1.214 140 L CB -0.100 42.119 42.059 0.267 0.000 1.395 140 L HN 0.733 nan 8.230 nan 0.000 0.424 141 A N 2.077 124.995 122.820 0.164 0.000 2.067 141 A HA -0.133 4.186 4.320 -0.002 0.000 0.219 141 A C 1.945 179.678 177.584 0.249 0.000 1.158 141 A CA 1.388 53.532 52.037 0.179 0.000 0.661 141 A CB -0.304 18.708 19.000 0.020 0.000 0.801 141 A HN 0.757 nan 8.150 nan 0.000 0.452 142 E N 0.000 120.303 120.200 0.171 0.000 2.153 142 E HA -0.130 4.219 4.350 -0.002 0.000 0.194 142 E C 0.408 177.090 176.600 0.136 0.000 0.988 142 E CA 1.031 57.510 56.400 0.131 0.000 0.811 142 E CB -0.085 29.673 29.700 0.097 0.000 0.746 142 E HN 0.463 nan 8.360 nan 0.000 0.466 143 K N 1.257 121.758 120.400 0.168 0.000 3.022 143 K HA 0.207 4.526 4.320 -0.002 0.000 0.178 143 K C -2.609 174.009 176.600 0.030 0.000 1.089 143 K CA -1.480 54.871 56.287 0.108 0.000 0.916 143 K CB 1.343 33.918 32.500 0.125 0.000 1.159 143 K HN 0.028 nan 8.250 nan 0.000 0.592 144 P HA 0.077 nan 4.420 nan 0.000 0.271 144 P C -0.694 176.445 177.300 -0.268 0.000 1.216 144 P CA -0.289 62.566 63.100 -0.407 0.000 0.776 144 P CB 0.755 32.259 31.700 -0.328 0.000 0.881 145 R N 2.338 122.635 120.500 -0.339 0.000 2.239 145 R HA 0.423 4.762 4.340 -0.002 0.000 0.332 145 R C -0.669 175.508 176.300 -0.206 0.000 0.988 145 R CA -0.929 55.044 56.100 -0.213 0.000 0.859 145 R CB 0.561 30.735 30.300 -0.209 0.000 1.148 145 R HN 0.255 nan 8.270 nan 0.000 0.482 146 V N 3.239 123.063 119.914 -0.149 0.000 2.370 146 V HA 0.382 4.501 4.120 -0.002 0.000 0.283 146 V C 0.194 176.204 176.094 -0.140 0.000 1.023 146 V CA -0.412 61.811 62.300 -0.127 0.000 0.857 146 V CB 1.774 33.549 31.823 -0.079 0.000 0.985 146 V HN 0.631 nan 8.190 nan 0.000 0.443 147 T N 6.078 120.522 114.554 -0.183 0.000 2.792 147 T HA 0.556 4.904 4.350 -0.002 0.000 0.280 147 T C -0.213 174.214 174.700 -0.454 0.000 0.990 147 T CA -0.623 61.287 62.100 -0.317 0.000 0.960 147 T CB 1.114 69.777 68.868 -0.342 0.000 0.939 147 T HN 0.557 nan 8.240 nan 0.000 0.439 148 R N 1.831 122.055 120.500 -0.460 0.000 2.589 148 R HA 0.636 4.975 4.340 -0.002 0.000 0.293 148 R C -1.193 174.771 176.300 -0.560 0.000 0.963 148 R CA -0.678 55.211 56.100 -0.352 0.000 0.905 148 R CB 1.335 31.589 30.300 -0.076 0.000 1.144 148 R HN 0.448 nan 8.270 nan 0.000 0.459 149 F N 0.842 120.840 119.950 0.080 0.000 2.482 149 F HA 0.253 4.779 4.527 -0.002 0.000 0.331 149 F C 0.552 176.411 175.800 0.100 0.000 1.115 149 F CA -1.124 56.911 58.000 0.058 0.000 0.955 149 F CB 1.276 40.285 39.000 0.014 0.000 1.136 149 F HN 0.329 nan 8.300 nan 0.000 0.452 150 N N 5.143 123.981 118.700 0.231 0.000 2.415 150 N HA 0.236 4.974 4.740 -0.002 0.000 0.250 150 N C -0.747 174.835 175.510 0.121 0.000 1.127 150 N CA -0.138 53.023 53.050 0.184 0.000 0.945 150 N CB 0.031 38.598 38.487 0.133 0.000 1.196 150 N HN 0.686 nan 8.380 nan 0.000 0.499 151 I N -0.129 120.463 120.570 0.037 0.000 2.947 151 I HA 0.525 4.693 4.170 -0.002 0.000 0.314 151 I C -0.216 175.765 176.117 -0.227 0.000 1.028 151 I CA -1.105 60.095 61.300 -0.167 0.000 1.077 151 I CB 1.268 39.039 38.000 -0.381 0.000 1.274 151 I HN -0.100 nan 8.210 nan 0.000 0.485 152 V N 3.056 122.855 119.914 -0.192 0.000 2.555 152 V HA 0.008 4.126 4.120 -0.002 0.000 0.286 152 V C -0.142 175.823 176.094 -0.215 0.000 1.044 152 V CA 0.318 62.557 62.300 -0.102 0.000 1.026 152 V CB 0.727 32.529 31.823 -0.036 0.000 0.981 152 V HN 0.870 nan 8.190 nan 0.000 0.480 153 W N 1.064 122.375 121.300 0.018 0.000 2.735 153 W HA 0.224 4.883 4.660 -0.001 0.000 0.264 153 W C 0.673 177.248 176.519 0.092 0.000 1.233 153 W CA -0.074 57.265 57.345 -0.010 0.000 1.408 153 W CB 0.537 29.897 29.460 -0.167 0.000 1.038 153 W HN 0.504 nan 8.180 nan 0.000 0.603 154 D N -0.424 120.139 120.400 0.272 0.000 2.421 154 D HA 0.094 4.733 4.640 -0.002 0.000 0.254 154 D C 0.695 177.082 176.300 0.146 0.000 1.238 154 D CA -0.089 54.044 54.000 0.222 0.000 0.919 154 D CB 0.364 41.264 40.800 0.166 0.000 1.152 154 D HN -0.233 nan 8.370 nan 0.000 0.552 155 N N 2.135 120.914 118.700 0.132 0.000 2.334 155 N HA -0.199 4.540 4.740 -0.002 0.000 0.187 155 N C 1.480 177.030 175.510 0.066 0.000 1.016 155 N CA 1.499 54.592 53.050 0.072 0.000 0.879 155 N CB 0.177 38.690 38.487 0.044 0.000 0.965 155 N HN 0.762 nan 8.380 nan 0.000 0.438 156 E N 0.871 121.120 120.200 0.083 0.000 2.170 156 E HA 0.017 4.365 4.350 -0.002 0.000 0.191 156 E C 1.700 178.330 176.600 0.051 0.000 0.981 156 E CA 0.722 57.158 56.400 0.060 0.000 0.830 156 E CB -0.454 29.283 29.700 0.062 0.000 0.775 156 E HN 0.314 nan 8.360 nan 0.000 0.470 157 N N -0.124 118.614 118.700 0.062 0.000 2.415 157 N HA 0.080 4.819 4.740 -0.002 0.000 0.176 157 N C 0.304 175.843 175.510 0.050 0.000 1.042 157 N CA 0.683 53.765 53.050 0.053 0.000 0.902 157 N CB 0.850 39.373 38.487 0.061 0.000 0.986 157 N HN 0.686 nan 8.380 nan 0.000 0.447 158 E N -0.884 119.349 120.200 0.055 0.000 2.366 158 E HA 0.571 4.920 4.350 -0.002 0.000 0.278 158 E C -1.329 175.291 176.600 0.035 0.000 0.923 158 E CA -0.802 55.627 56.400 0.048 0.000 0.761 158 E CB 1.802 31.542 29.700 0.066 0.000 1.231 158 E HN 0.064 nan 8.360 nan 0.000 0.443 159 G N 2.382 111.196 108.800 0.023 0.000 2.609 159 G HA2 0.275 4.233 3.960 -0.002 0.000 0.308 159 G HA3 0.275 4.233 3.960 -0.002 0.000 0.308 159 G C -1.215 173.690 174.900 0.009 0.000 1.369 159 G CA -0.532 44.573 45.100 0.008 0.000 0.958 159 G HN 0.444 nan 8.290 nan 0.000 0.499 160 D N 2.286 122.688 120.400 0.004 0.000 2.312 160 D HA 0.143 4.782 4.640 -0.002 0.000 0.252 160 D C 1.404 177.697 176.300 -0.013 0.000 1.150 160 D CA -0.441 53.571 54.000 0.019 0.000 0.870 160 D CB 1.513 42.325 40.800 0.020 0.000 1.153 160 D HN 0.185 nan 8.370 nan 0.000 0.457 161 L N 3.213 124.423 121.223 -0.022 0.000 2.552 161 L HA -0.020 4.319 4.340 -0.002 0.000 0.227 161 L C 0.108 176.716 176.870 -0.437 0.000 1.146 161 L CA 0.441 55.154 54.840 -0.210 0.000 0.858 161 L CB -0.140 41.758 42.059 -0.267 0.000 0.969 161 L HN 0.426 nan 8.230 nan 0.000 0.451 162 Y N 0.261 120.552 120.300 -0.015 0.000 2.584 162 Y HA 0.316 4.865 4.550 -0.002 0.000 0.358 162 Y C -2.046 173.838 175.900 -0.028 0.000 1.028 162 Y CA -2.511 55.578 58.100 -0.019 0.000 1.148 162 Y CB 0.205 38.655 38.460 -0.016 0.000 1.126 162 Y HN -0.037 nan 8.280 nan 0.000 0.658 163 P HA 0.248 nan 4.420 nan 0.000 0.274 163 P C -2.050 175.257 177.300 0.012 0.000 1.237 163 P CA -0.931 62.176 63.100 0.011 0.000 0.793 163 P CB 0.799 32.485 31.700 -0.023 0.000 0.977 164 P HA 0.000 nan 4.420 nan 0.000 0.216 164 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 164 P CB 0.000 31.672 31.700 -0.047 0.000 0.726