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 2uyg_1_H DATA FIRST_RESID 1 DATA SEQUENCE MVLILNGPNL NLLGRREPEV YGRTTLEELE ALCEAWGAEL GLGVVFRQTN DATA SEQUENCE YEGQLIEWVQ QAHQEGFLAI VLNPGALTHY SYALLDAIRA QPLPVVEVHL DATA SEQUENCE TNLHAREEFR RHSVTAPACR GIVSGFGPLS YKLALVYLAE TL 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 0.000 176.483 176.300 0.305 0.000 1.140 1 M CA 0.000 55.403 55.300 0.172 0.000 0.988 1 M CB 0.000 32.650 32.600 0.084 0.000 1.302 2 V N 5.328 125.411 119.914 0.282 0.000 2.709 2 V HA 0.698 4.818 4.120 -0.000 0.000 0.308 2 V C -1.991 174.080 176.094 -0.038 0.000 1.062 2 V CA -0.568 61.826 62.300 0.156 0.000 0.901 2 V CB 2.114 33.992 31.823 0.092 0.000 1.003 2 V HN 0.866 nan 8.190 nan 0.000 0.425 3 L N 7.107 128.098 121.223 -0.387 0.000 2.257 3 L HA 0.585 4.925 4.340 -0.000 0.000 0.290 3 L C -0.627 176.043 176.870 -0.334 0.000 1.044 3 L CA -0.525 53.905 54.840 -0.682 0.000 0.810 3 L CB 1.291 42.627 42.059 -1.206 0.000 1.193 3 L HN 0.695 nan 8.230 nan 0.000 0.425 4 I N 5.924 126.339 120.570 -0.257 0.000 2.331 4 I HA 0.353 4.523 4.170 -0.000 0.000 0.292 4 I C -0.453 175.436 176.117 -0.380 0.000 0.998 4 I CA -0.308 60.863 61.300 -0.215 0.000 1.267 4 I CB 1.369 39.313 38.000 -0.094 0.000 1.386 4 I HN 0.431 nan 8.210 nan 0.000 0.476 5 L N 6.431 127.496 121.223 -0.264 0.000 2.401 5 L HA 0.538 4.878 4.340 -0.000 0.000 0.266 5 L C -1.073 175.730 176.870 -0.112 0.000 0.991 5 L CA -0.720 54.002 54.840 -0.196 0.000 0.818 5 L CB 2.188 44.212 42.059 -0.058 0.000 1.321 5 L HN 0.578 nan 8.230 nan 0.000 0.413 6 N N 0.602 119.270 118.700 -0.054 0.000 2.336 6 N HA 0.591 5.331 4.740 -0.000 0.000 0.290 6 N C -0.298 175.258 175.510 0.075 0.000 1.058 6 N CA -0.495 52.555 53.050 -0.001 0.000 0.865 6 N CB 2.391 40.844 38.487 -0.058 0.000 1.581 6 N HN 0.723 nan 8.380 nan 0.000 0.480 7 G N 0.897 109.735 108.800 0.063 0.000 2.641 7 G HA2 0.524 4.484 3.960 -0.000 0.000 0.239 7 G HA3 0.524 4.484 3.960 -0.000 0.000 0.239 7 G C -2.615 172.316 174.900 0.051 0.000 1.402 7 G CA -1.349 43.783 45.100 0.052 0.000 1.046 7 G HN 0.268 nan 8.290 nan 0.000 0.565 8 P HA 0.103 nan 4.420 nan 0.000 0.269 8 P C -0.023 177.291 177.300 0.023 0.000 1.209 8 P CA 0.103 63.214 63.100 0.018 0.000 0.776 8 P CB 0.571 32.271 31.700 -0.001 0.000 0.876 9 N N -0.360 118.345 118.700 0.008 0.000 2.951 9 N HA -0.187 4.553 4.740 -0.000 0.000 0.218 9 N C 1.044 176.530 175.510 -0.039 0.000 0.858 9 N CA 1.224 54.265 53.050 -0.015 0.000 1.050 9 N CB -1.844 36.633 38.487 -0.017 0.000 1.012 9 N HN 0.351 nan 8.380 nan 0.000 0.611 10 L N 1.849 123.068 121.223 -0.006 0.000 2.265 10 L HA -0.103 4.237 4.340 -0.000 0.000 0.215 10 L C 2.022 178.905 176.870 0.022 0.000 1.117 10 L CA 1.480 56.320 54.840 0.001 0.000 0.782 10 L CB -0.496 41.602 42.059 0.065 0.000 0.914 10 L HN 0.347 nan 8.230 nan 0.000 0.441 11 N N 0.821 119.544 118.700 0.037 0.000 2.443 11 N HA -0.179 4.561 4.740 -0.000 0.000 0.184 11 N C 1.370 176.889 175.510 0.015 0.000 1.037 11 N CA 1.168 54.246 53.050 0.046 0.000 0.896 11 N CB -0.365 38.156 38.487 0.058 0.000 0.959 11 N HN 0.412 nan 8.380 nan 0.000 0.442 12 L N 0.144 121.359 121.223 -0.013 0.000 2.653 12 L HA 0.237 4.577 4.340 -0.000 0.000 0.231 12 L C -0.004 176.839 176.870 -0.045 0.000 1.153 12 L CA -0.571 54.254 54.840 -0.025 0.000 0.933 12 L CB -0.103 41.940 42.059 -0.027 0.000 1.175 12 L HN 0.007 nan 8.230 nan 0.000 0.473 13 L N 1.034 122.225 121.223 -0.053 0.000 2.559 13 L HA 0.119 4.459 4.340 -0.000 0.000 0.282 13 L C 1.264 178.128 176.870 -0.011 0.000 1.232 13 L CA 1.610 56.419 54.840 -0.051 0.000 0.885 13 L CB 0.045 42.091 42.059 -0.023 0.000 1.131 13 L HN 0.380 nan 8.230 nan 0.000 0.498 14 G N 3.139 111.947 108.800 0.013 0.000 2.792 14 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.201 14 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.201 14 G C 1.334 176.251 174.900 0.029 0.000 1.322 14 G CA -0.029 45.085 45.100 0.024 0.000 0.910 14 G HN 0.419 nan 8.290 nan 0.000 0.535 15 R N 1.414 121.925 120.500 0.018 0.000 2.119 15 R HA 0.072 4.412 4.340 -0.000 0.000 0.222 15 R C 1.773 178.094 176.300 0.035 0.000 1.088 15 R CA 1.102 57.216 56.100 0.023 0.000 0.984 15 R CB -0.475 29.833 30.300 0.013 0.000 0.884 15 R HN 0.704 nan 8.270 nan 0.000 0.447 16 R N 1.719 122.232 120.500 0.023 0.000 2.878 16 R HA 0.143 4.483 4.340 -0.000 0.000 0.239 16 R C -0.849 175.548 176.300 0.161 0.000 1.515 16 R CA -0.040 56.088 56.100 0.045 0.000 1.210 16 R CB 0.095 30.367 30.300 -0.048 0.000 1.209 16 R HN -0.143 nan 8.270 nan 0.000 0.610 17 E N 1.413 121.703 120.200 0.150 0.000 6.738 17 E HA -0.112 4.238 4.350 -0.000 0.000 0.552 17 E C -2.585 174.084 176.600 0.114 0.000 1.444 17 E CA 0.735 57.229 56.400 0.157 0.000 2.958 17 E CB -0.709 29.141 29.700 0.250 0.000 0.842 17 E HN 0.526 nan 8.360 nan 0.000 0.264 18 P HA 0.373 nan 4.420 nan 0.000 0.463 18 P C 0.156 177.481 177.300 0.042 0.000 1.245 18 P CA 0.036 63.173 63.100 0.061 0.000 1.854 18 P CB 1.069 32.794 31.700 0.041 0.000 1.501 19 E N -0.866 119.346 120.200 0.019 0.000 2.701 19 E HA 0.120 4.470 4.350 -0.000 0.000 0.201 19 E C 1.698 178.264 176.600 -0.056 0.000 0.961 19 E CA 0.486 56.882 56.400 -0.008 0.000 1.659 19 E CB 0.467 30.162 29.700 -0.009 0.000 1.970 19 E HN -0.208 nan 8.360 nan 0.000 1.021 20 V N 0.969 120.831 119.914 -0.087 0.000 2.214 20 V HA -0.244 3.876 4.120 -0.000 0.000 0.244 20 V C 1.999 177.882 176.094 -0.352 0.000 1.045 20 V CA 2.056 64.204 62.300 -0.253 0.000 0.993 20 V CB -0.672 30.953 31.823 -0.330 0.000 0.633 20 V HN 0.236 nan 8.190 nan 0.000 0.449 21 Y N 0.222 120.542 120.300 0.033 0.000 2.510 21 Y HA 0.449 4.999 4.550 -0.000 0.000 0.273 21 Y C 1.504 177.437 175.900 0.054 0.000 1.119 21 Y CA 0.603 58.733 58.100 0.050 0.000 1.286 21 Y CB -0.011 38.483 38.460 0.057 0.000 1.061 21 Y HN 0.516 nan 8.280 nan 0.000 0.542 22 G N 1.073 109.968 108.800 0.158 0.000 2.782 22 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.228 22 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.228 22 G C 0.584 175.556 174.900 0.119 0.000 1.372 22 G CA -0.083 45.088 45.100 0.119 0.000 0.862 22 G HN 0.332 nan 8.290 nan 0.000 0.547 23 R N -0.807 119.743 120.500 0.084 0.000 2.282 23 R HA 0.190 4.530 4.340 -0.000 0.000 0.195 23 R C 1.478 177.804 176.300 0.043 0.000 0.909 23 R CA 0.920 57.055 56.100 0.059 0.000 1.039 23 R CB -0.355 29.971 30.300 0.042 0.000 1.015 23 R HN 1.064 nan 8.270 nan 0.000 0.513 24 T N 2.048 116.630 114.554 0.046 0.000 2.919 24 T HA 0.141 4.491 4.350 -0.000 0.000 0.302 24 T C 0.483 175.186 174.700 0.005 0.000 1.031 24 T CA -0.132 61.977 62.100 0.016 0.000 1.127 24 T CB 1.334 70.208 68.868 0.010 0.000 0.952 24 T HN 0.361 nan 8.240 nan 0.000 0.540 25 T N 2.673 117.211 114.554 -0.027 0.000 2.897 25 T HA 0.384 4.734 4.350 -0.000 0.000 0.278 25 T C 1.361 176.028 174.700 -0.055 0.000 0.981 25 T CA -0.856 61.225 62.100 -0.032 0.000 0.973 25 T CB 0.895 69.740 68.868 -0.039 0.000 1.092 25 T HN 0.493 nan 8.240 nan 0.000 0.543 26 L N 0.638 121.839 121.223 -0.037 0.000 1.989 26 L HA -0.041 4.299 4.340 -0.000 0.000 0.211 26 L C 2.827 179.596 176.870 -0.167 0.000 1.071 26 L CA 1.898 56.718 54.840 -0.033 0.000 0.749 26 L CB -0.914 41.173 42.059 0.047 0.000 0.890 26 L HN 0.842 nan 8.230 nan 0.000 0.431 27 E N -0.498 119.612 120.200 -0.150 0.000 2.065 27 E HA -0.313 4.037 4.350 -0.000 0.000 0.201 27 E C 2.086 178.530 176.600 -0.260 0.000 1.016 27 E CA 2.040 58.318 56.400 -0.204 0.000 0.818 27 E CB -0.172 29.453 29.700 -0.126 0.000 0.749 27 E HN 0.633 nan 8.360 nan 0.000 0.453 28 E N 0.629 120.710 120.200 -0.198 0.000 2.110 28 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 28 E C 2.247 178.679 176.600 -0.279 0.000 0.988 28 E CA 0.471 56.749 56.400 -0.203 0.000 0.804 28 E CB -0.055 29.566 29.700 -0.132 0.000 0.745 28 E HN 0.213 nan 8.360 nan 0.000 0.458 29 L N 1.231 122.282 121.223 -0.286 0.000 1.994 29 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 29 L C 2.355 178.871 176.870 -0.589 0.000 1.071 29 L CA 1.747 56.379 54.840 -0.347 0.000 0.745 29 L CB -0.343 41.574 42.059 -0.237 0.000 0.892 29 L HN 0.208 nan 8.230 nan 0.000 0.431 30 E N 0.045 119.626 120.200 -1.032 0.000 2.118 30 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 30 E C 2.049 178.302 176.600 -0.579 0.000 0.992 30 E CA 1.159 56.787 56.400 -1.287 0.000 0.804 30 E CB -0.400 28.489 29.700 -1.352 0.000 0.741 30 E HN 0.557 nan 8.360 nan 0.000 0.458 31 A N 1.498 124.046 122.820 -0.454 0.000 1.933 31 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 31 A C 2.191 179.539 177.584 -0.394 0.000 1.175 31 A CA 1.073 52.909 52.037 -0.334 0.000 0.628 31 A CB -0.377 18.463 19.000 -0.266 0.000 0.814 31 A HN 0.144 nan 8.150 nan 0.000 0.444 32 L N -0.544 120.370 121.223 -0.516 0.000 2.093 32 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 32 L C 2.642 178.990 176.870 -0.870 0.000 1.085 32 L CA 1.209 55.512 54.840 -0.895 0.000 0.755 32 L CB -1.455 39.946 42.059 -1.096 0.000 0.904 32 L HN 0.515 nan 8.230 nan 0.000 0.435 33 C N -0.528 118.564 119.300 -0.347 0.000 2.446 33 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 33 C C 2.763 177.795 174.990 0.071 0.000 1.275 33 C CA 0.742 59.814 59.018 0.091 0.000 1.727 33 C CB -0.641 27.245 27.740 0.242 0.000 2.010 33 C HN 0.614 nan 8.230 nan 0.000 0.486 34 E N 1.882 122.046 120.200 -0.060 0.000 2.051 34 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 34 E C 2.184 178.765 176.600 -0.033 0.000 0.991 34 E CA 1.851 58.233 56.400 -0.031 0.000 0.799 34 E CB -0.324 29.331 29.700 -0.074 0.000 0.748 34 E HN 0.538 nan 8.360 nan 0.000 0.449 35 A N 1.043 123.781 122.820 -0.136 0.000 1.902 35 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 35 A C 1.996 179.599 177.584 0.032 0.000 1.181 35 A CA 1.322 53.290 52.037 -0.115 0.000 0.623 35 A CB -1.137 17.717 19.000 -0.243 0.000 0.818 35 A HN 0.486 nan 8.150 nan 0.000 0.443 36 W N -0.152 121.158 121.300 0.017 0.000 2.388 36 W HA -0.009 4.652 4.660 0.001 0.000 0.294 36 W C 2.502 179.041 176.519 0.033 0.000 1.212 36 W CA 0.646 58.008 57.345 0.029 0.000 1.271 36 W CB -1.418 28.070 29.460 0.047 0.000 1.126 36 W HN 0.424 nan 8.180 nan 0.000 0.535 37 G N 0.151 109.112 108.800 0.269 0.000 2.418 37 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.217 37 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.217 37 G C 1.686 176.654 174.900 0.115 0.000 1.158 37 G CA 1.553 46.754 45.100 0.169 0.000 0.771 37 G HN 0.242 nan 8.290 nan 0.000 0.545 38 A N 0.847 123.723 122.820 0.094 0.000 2.147 38 A HA 0.195 4.515 4.320 -0.000 0.000 0.211 38 A C 2.144 179.758 177.584 0.050 0.000 1.160 38 A CA 1.224 53.296 52.037 0.057 0.000 0.781 38 A CB -0.104 18.915 19.000 0.032 0.000 0.842 38 A HN 0.500 nan 8.150 nan 0.000 0.475 39 E N 0.138 120.379 120.200 0.068 0.000 2.152 39 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 39 E C 1.489 178.119 176.600 0.051 0.000 0.983 39 E CA 1.377 57.812 56.400 0.058 0.000 0.818 39 E CB -0.390 29.356 29.700 0.076 0.000 0.758 39 E HN 0.558 nan 8.360 nan 0.000 0.467 40 L N -0.285 120.976 121.223 0.064 0.000 2.667 40 L HA 0.455 4.795 4.340 -0.000 0.000 0.232 40 L C 1.064 177.957 176.870 0.039 0.000 1.138 40 L CA 1.066 55.937 54.840 0.051 0.000 0.921 40 L CB 0.492 42.590 42.059 0.066 0.000 1.180 40 L HN 0.268 nan 8.230 nan 0.000 0.487 41 G N 0.166 108.990 108.800 0.040 0.000 2.132 41 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.234 41 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.234 41 G C -0.373 174.550 174.900 0.037 0.000 0.989 41 G CA 0.333 45.451 45.100 0.031 0.000 0.676 41 G HN 0.282 nan 8.290 nan 0.000 0.522 42 L N 1.296 122.551 121.223 0.054 0.000 2.313 42 L HA 0.745 5.085 4.340 -0.000 0.000 0.283 42 L C 0.996 177.911 176.870 0.076 0.000 1.013 42 L CA -0.317 54.562 54.840 0.066 0.000 0.816 42 L CB 1.428 43.535 42.059 0.080 0.000 1.236 42 L HN 0.292 nan 8.230 nan 0.000 0.419 43 G N 2.686 111.531 108.800 0.075 0.000 2.444 43 G HA2 0.553 4.513 3.960 -0.000 0.000 0.268 43 G HA3 0.553 4.513 3.960 -0.000 0.000 0.268 43 G C -0.821 174.154 174.900 0.123 0.000 1.203 43 G CA -0.167 44.983 45.100 0.084 0.000 0.835 43 G HN 0.709 nan 8.290 nan 0.000 0.543 44 V N 0.078 120.068 119.914 0.127 0.000 2.888 44 V HA 0.818 4.938 4.120 -0.000 0.000 0.309 44 V C -0.411 175.770 176.094 0.144 0.000 1.114 44 V CA -0.945 61.443 62.300 0.147 0.000 0.940 44 V CB 1.233 33.145 31.823 0.149 0.000 1.021 44 V HN 1.248 nan 8.190 nan 0.000 0.426 45 V N 4.129 124.125 119.914 0.137 0.000 2.815 45 V HA 0.885 5.005 4.120 -0.000 0.000 0.314 45 V C -1.437 174.676 176.094 0.031 0.000 1.064 45 V CA -0.787 61.570 62.300 0.096 0.000 0.952 45 V CB 1.967 33.870 31.823 0.134 0.000 1.020 45 V HN 1.222 nan 8.190 nan 0.000 0.439 46 F N 5.067 124.940 119.950 -0.129 0.000 2.562 46 F HA 0.823 5.350 4.527 -0.000 0.000 0.319 46 F C -0.192 175.499 175.800 -0.181 0.000 1.154 46 F CA -0.461 57.462 58.000 -0.129 0.000 0.931 46 F CB 1.448 40.399 39.000 -0.081 0.000 1.198 46 F HN 0.619 nan 8.300 nan 0.000 0.444 47 R N 4.126 124.393 120.500 -0.388 0.000 2.698 47 R HA 0.454 4.794 4.340 -0.000 0.000 0.275 47 R C -1.671 174.523 176.300 -0.176 0.000 1.001 47 R CA -1.113 54.772 56.100 -0.359 0.000 0.896 47 R CB 2.551 32.249 30.300 -1.003 0.000 1.218 47 R HN 0.534 nan 8.270 nan 0.000 0.462 48 Q N 1.361 121.241 119.800 0.133 0.000 2.345 48 Q HA 0.453 4.793 4.340 -0.000 0.000 0.275 48 Q C -1.693 174.546 176.000 0.399 0.000 1.063 48 Q CA -0.293 55.660 55.803 0.250 0.000 0.819 48 Q CB 2.968 31.815 28.738 0.181 0.000 1.356 48 Q HN 0.695 nan 8.270 nan 0.000 0.418 49 T N 1.670 116.405 114.554 0.303 0.000 2.889 49 T HA 0.422 4.772 4.350 -0.000 0.000 0.315 49 T C -0.268 174.501 174.700 0.116 0.000 1.291 49 T CA -0.409 61.810 62.100 0.198 0.000 1.028 49 T CB 0.956 69.839 68.868 0.026 0.000 1.235 49 T HN 0.574 nan 8.240 nan 0.000 0.491 50 N N 1.473 120.236 118.700 0.104 0.000 2.336 50 N HA 0.131 4.871 4.740 -0.000 0.000 0.189 50 N C -0.900 174.508 175.510 -0.170 0.000 1.113 50 N CA 0.378 53.405 53.050 -0.038 0.000 0.858 50 N CB 0.155 38.578 38.487 -0.107 0.000 0.970 50 N HN 0.562 nan 8.380 nan 0.000 0.471 51 Y N 0.689 120.946 120.300 -0.072 0.000 2.328 51 Y HA 0.154 4.704 4.550 -0.000 0.000 0.337 51 Y C 1.551 177.376 175.900 -0.125 0.000 0.966 51 Y CA -0.801 57.242 58.100 -0.094 0.000 1.136 51 Y CB 1.727 40.110 38.460 -0.128 0.000 1.170 51 Y HN -0.047 nan 8.280 nan 0.000 0.470 52 E N 2.702 122.912 120.200 0.017 0.000 2.070 52 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 52 E C 2.086 178.659 176.600 -0.044 0.000 1.004 52 E CA 1.770 58.148 56.400 -0.036 0.000 0.805 52 E CB -0.166 29.508 29.700 -0.043 0.000 0.744 52 E HN 1.051 nan 8.360 nan 0.000 0.451 53 G N 0.316 109.109 108.800 -0.012 0.000 2.450 53 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.220 53 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.220 53 G C 1.534 176.339 174.900 -0.157 0.000 1.130 53 G CA 1.003 46.068 45.100 -0.057 0.000 0.760 53 G HN 0.294 nan 8.290 nan 0.000 0.557 54 Q N -0.089 119.572 119.800 -0.232 0.000 2.137 54 Q HA 0.181 4.521 4.340 -0.000 0.000 0.198 54 Q C 2.328 177.935 176.000 -0.655 0.000 0.960 54 Q CA 0.733 56.214 55.803 -0.537 0.000 0.847 54 Q CB -0.424 27.943 28.738 -0.619 0.000 0.915 54 Q HN 0.444 nan 8.270 nan 0.000 0.448 55 L N -0.352 120.676 121.223 -0.325 0.000 2.072 55 L HA -0.090 4.250 4.340 -0.000 0.000 0.205 55 L C 2.132 178.973 176.870 -0.048 0.000 1.079 55 L CA 0.886 55.654 54.840 -0.121 0.000 0.752 55 L CB -0.243 41.801 42.059 -0.026 0.000 0.906 55 L HN 0.338 nan 8.230 nan 0.000 0.436 56 I N -0.089 120.435 120.570 -0.076 0.000 2.091 56 I HA -0.366 3.804 4.170 -0.000 0.000 0.239 56 I C 2.499 178.604 176.117 -0.020 0.000 1.061 56 I CA 1.608 62.887 61.300 -0.035 0.000 1.317 56 I CB -0.412 37.564 38.000 -0.040 0.000 1.031 56 I HN 0.327 nan 8.210 nan 0.000 0.401 57 E N 0.030 120.177 120.200 -0.088 0.000 2.070 57 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 57 E C 2.070 178.714 176.600 0.074 0.000 1.004 57 E CA 1.613 57.982 56.400 -0.053 0.000 0.805 57 E CB -0.323 29.292 29.700 -0.142 0.000 0.744 57 E HN 0.573 nan 8.360 nan 0.000 0.451 58 W N 0.920 122.220 121.300 -0.000 0.000 2.374 58 W HA -0.121 4.539 4.660 -0.000 0.000 0.288 58 W C 2.476 178.993 176.519 -0.005 0.000 1.218 58 W CA 1.278 58.619 57.345 -0.007 0.000 1.245 58 W CB -1.040 28.400 29.460 -0.033 0.000 1.126 58 W HN 0.054 nan 8.180 nan 0.000 0.545 59 V N -0.547 119.493 119.914 0.210 0.000 2.488 59 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 59 V C 1.930 178.112 176.094 0.146 0.000 1.046 59 V CA 1.760 64.141 62.300 0.136 0.000 1.053 59 V CB -0.630 31.241 31.823 0.080 0.000 0.679 59 V HN 0.132 nan 8.190 nan 0.000 0.458 60 Q N -0.057 119.824 119.800 0.135 0.000 2.096 60 Q HA -0.270 4.070 4.340 -0.000 0.000 0.204 60 Q C 2.342 178.458 176.000 0.193 0.000 0.982 60 Q CA 2.432 58.321 55.803 0.145 0.000 0.850 60 Q CB -0.150 28.647 28.738 0.098 0.000 0.901 60 Q HN 0.695 nan 8.270 nan 0.000 0.422 61 Q N -0.859 119.035 119.800 0.156 0.000 2.408 61 Q HA 0.122 4.462 4.340 -0.000 0.000 0.205 61 Q C 1.573 177.620 176.000 0.079 0.000 0.919 61 Q CA 0.607 56.462 55.803 0.087 0.000 0.932 61 Q CB 0.207 29.030 28.738 0.141 0.000 1.058 61 Q HN 0.371 nan 8.270 nan 0.000 0.517 62 A N -0.035 122.899 122.820 0.190 0.000 1.933 62 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 62 A C 1.697 179.471 177.584 0.315 0.000 1.175 62 A CA 1.841 54.064 52.037 0.309 0.000 0.628 62 A CB -0.931 18.183 19.000 0.190 0.000 0.814 62 A HN 0.754 nan 8.150 nan 0.000 0.444 63 H N -1.497 117.676 119.070 0.172 0.000 2.389 63 H HA -0.028 4.528 4.556 0.000 0.000 0.299 63 H C 1.911 177.285 175.328 0.076 0.000 1.081 63 H CA 1.410 57.530 56.048 0.119 0.000 1.345 63 H CB -0.477 29.334 29.762 0.081 0.000 1.393 63 H HN 0.534 nan 8.280 nan 0.000 0.520 64 Q N 0.630 120.059 119.800 -0.617 0.000 2.096 64 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 64 Q C 1.826 177.731 176.000 -0.158 0.000 0.982 64 Q CA 1.787 57.366 55.803 -0.373 0.000 0.850 64 Q CB -0.042 28.489 28.738 -0.346 0.000 0.901 64 Q HN 0.729 nan 8.270 nan 0.000 0.422 65 E N -0.974 119.164 120.200 -0.103 0.000 2.516 65 E HA -0.026 4.324 4.350 -0.000 0.000 0.199 65 E C 0.856 177.251 176.600 -0.341 0.000 1.069 65 E CA 0.350 56.654 56.400 -0.158 0.000 0.876 65 E CB 0.198 29.869 29.700 -0.048 0.000 0.843 65 E HN 0.549 nan 8.360 nan 0.000 0.530 66 G N 0.543 109.215 108.800 -0.213 0.000 2.179 66 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 66 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 66 G C 0.009 174.803 174.900 -0.176 0.000 0.990 66 G CA -0.457 44.521 45.100 -0.205 0.000 0.646 66 G HN 0.148 nan 8.290 nan 0.000 0.517 67 F N -0.064 119.898 119.950 0.020 0.000 2.459 67 F HA 0.539 5.065 4.527 -0.000 0.000 0.346 67 F C 1.574 177.401 175.800 0.044 0.000 1.128 67 F CA 0.216 58.231 58.000 0.025 0.000 1.268 67 F CB 1.096 40.108 39.000 0.019 0.000 1.161 67 F HN 0.016 nan 8.300 nan 0.000 0.583 68 L N 1.483 122.852 121.223 0.244 0.000 2.515 68 L HA 0.528 4.868 4.340 -0.000 0.000 0.223 68 L C 0.303 177.248 176.870 0.125 0.000 1.079 68 L CA 0.420 55.346 54.840 0.143 0.000 0.857 68 L CB 0.090 42.206 42.059 0.095 0.000 1.050 68 L HN 0.657 nan 8.230 nan 0.000 0.476 69 A N -0.156 122.744 122.820 0.134 0.000 2.604 69 A HA 0.642 4.962 4.320 -0.000 0.000 0.295 69 A C -1.465 176.138 177.584 0.031 0.000 1.067 69 A CA -0.498 51.588 52.037 0.082 0.000 0.683 69 A CB 1.095 20.140 19.000 0.075 0.000 1.281 69 A HN 0.061 nan 8.150 nan 0.000 0.407 70 I N 1.281 121.855 120.570 0.005 0.000 2.406 70 I HA 0.450 4.620 4.170 -0.000 0.000 0.290 70 I C -0.716 175.374 176.117 -0.045 0.000 0.999 70 I CA -0.954 60.315 61.300 -0.052 0.000 1.124 70 I CB 1.994 39.965 38.000 -0.048 0.000 1.289 70 I HN 0.326 nan 8.210 nan 0.000 0.441 71 V N 7.071 126.945 119.914 -0.066 0.000 2.394 71 V HA 0.429 4.549 4.120 -0.000 0.000 0.282 71 V C -0.453 175.571 176.094 -0.116 0.000 1.031 71 V CA -0.568 61.684 62.300 -0.080 0.000 0.881 71 V CB 1.661 33.463 31.823 -0.036 0.000 0.982 71 V HN 0.433 nan 8.190 nan 0.000 0.451 72 L N 5.272 126.404 121.223 -0.152 0.000 2.439 72 L HA 0.639 4.979 4.340 -0.000 0.000 0.270 72 L C -0.753 176.002 176.870 -0.192 0.000 0.972 72 L CA -0.136 54.623 54.840 -0.134 0.000 0.836 72 L CB 1.870 43.872 42.059 -0.094 0.000 1.255 72 L HN 0.580 nan 8.230 nan 0.000 0.404 73 N N 6.085 124.705 118.700 -0.133 0.000 2.626 73 N HA 0.514 5.254 4.740 -0.000 0.000 0.242 73 N C -2.348 173.157 175.510 -0.008 0.000 1.005 73 N CA -2.179 50.806 53.050 -0.109 0.000 0.905 73 N CB 1.875 40.362 38.487 0.000 0.000 1.128 73 N HN 0.366 nan 8.380 nan 0.000 0.512 74 P HA 0.166 nan 4.420 nan 0.000 0.245 74 P C 0.657 177.960 177.300 0.006 0.000 1.212 74 P CA 0.377 63.466 63.100 -0.018 0.000 0.774 74 P CB -0.012 31.645 31.700 -0.072 0.000 0.999 75 G N 0.580 109.429 108.800 0.083 0.000 2.569 75 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.259 75 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.259 75 G C 1.142 176.085 174.900 0.072 0.000 1.263 75 G CA -0.036 45.126 45.100 0.103 0.000 0.928 75 G HN 0.274 nan 8.290 nan 0.000 0.572 76 A N -0.713 122.190 122.820 0.139 0.000 2.125 76 A HA 0.210 4.530 4.320 -0.000 0.000 0.219 76 A C 2.550 180.179 177.584 0.075 0.000 1.156 76 A CA 2.066 54.257 52.037 0.258 0.000 0.671 76 A CB -0.373 18.849 19.000 0.370 0.000 0.794 76 A HN 1.002 nan 8.150 nan 0.000 0.459 77 L N -0.374 120.754 121.223 -0.159 0.000 2.362 77 L HA -0.134 4.206 4.340 -0.000 0.000 0.219 77 L C 2.862 179.437 176.870 -0.491 0.000 1.134 77 L CA 1.459 55.977 54.840 -0.537 0.000 0.807 77 L CB -0.788 41.026 42.059 -0.409 0.000 0.927 77 L HN 0.637 nan 8.230 nan 0.000 0.447 78 T N -2.065 112.235 114.554 -0.424 0.000 2.849 78 T HA -0.237 4.113 4.350 -0.000 0.000 0.270 78 T C 1.608 175.971 174.700 -0.561 0.000 1.066 78 T CA 1.281 63.083 62.100 -0.497 0.000 1.130 78 T CB -0.323 68.311 68.868 -0.390 0.000 0.864 78 T HN 0.443 nan 8.240 nan 0.000 0.481 79 H N -0.457 118.653 119.070 0.067 0.000 2.539 79 H HA 0.219 4.775 4.556 -0.000 0.000 0.269 79 H C 0.873 176.357 175.328 0.260 0.000 0.980 79 H CA 0.889 57.069 56.048 0.221 0.000 1.152 79 H CB -0.095 29.932 29.762 0.442 0.000 1.407 79 H HN 0.878 nan 8.280 nan 0.000 0.564 80 Y N -2.730 117.509 120.300 -0.102 0.000 2.831 80 Y HA 0.290 4.840 4.550 0.000 0.000 0.296 80 Y C 0.301 176.035 175.900 -0.278 0.000 0.958 80 Y CA -0.374 57.625 58.100 -0.169 0.000 1.179 80 Y CB 0.144 38.590 38.460 -0.024 0.000 1.436 80 Y HN -0.022 nan 8.280 nan 0.000 0.588 81 S N 1.324 116.710 115.700 -0.522 0.000 2.835 81 S HA 0.284 4.754 4.470 -0.000 0.000 0.286 81 S C 0.180 174.644 174.600 -0.226 0.000 1.194 81 S CA -0.517 57.459 58.200 -0.374 0.000 1.031 81 S CB -0.515 62.419 63.200 -0.444 0.000 1.216 81 S HN 0.447 nan 8.310 nan 0.000 0.502 82 Y N 2.862 123.139 120.300 -0.038 0.000 2.421 82 Y HA -0.052 4.498 4.550 -0.000 0.000 0.292 82 Y C 2.515 178.399 175.900 -0.027 0.000 1.136 82 Y CA 0.871 58.958 58.100 -0.023 0.000 1.255 82 Y CB -0.092 38.374 38.460 0.009 0.000 0.991 82 Y HN 0.813 nan 8.280 nan 0.000 0.552 83 A N 0.038 122.917 122.820 0.099 0.000 1.933 83 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 83 A C 2.195 179.786 177.584 0.012 0.000 1.175 83 A CA 1.168 53.234 52.037 0.048 0.000 0.628 83 A CB -0.852 18.165 19.000 0.029 0.000 0.814 83 A HN 0.523 nan 8.150 nan 0.000 0.444 84 L N -0.630 120.575 121.223 -0.030 0.000 2.046 84 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 84 L C 2.539 179.397 176.870 -0.019 0.000 1.077 84 L CA 1.349 56.163 54.840 -0.043 0.000 0.747 84 L CB -0.234 41.767 42.059 -0.096 0.000 0.896 84 L HN 0.537 nan 8.230 nan 0.000 0.432 85 L N -0.423 120.796 121.223 -0.006 0.000 2.017 85 L HA -0.282 4.058 4.340 -0.000 0.000 0.208 85 L C 1.998 178.889 176.870 0.035 0.000 1.073 85 L CA 1.910 56.763 54.840 0.022 0.000 0.745 85 L CB -0.431 41.680 42.059 0.088 0.000 0.894 85 L HN 0.315 nan 8.230 nan 0.000 0.432 86 D N -0.030 120.400 120.400 0.049 0.000 2.219 86 D HA -0.096 4.544 4.640 -0.000 0.000 0.205 86 D C 2.129 178.445 176.300 0.027 0.000 0.970 86 D CA 1.158 55.181 54.000 0.038 0.000 0.851 86 D CB 0.153 40.977 40.800 0.040 0.000 0.943 86 D HN 0.469 nan 8.370 nan 0.000 0.488 87 A N 0.743 123.577 122.820 0.023 0.000 1.930 87 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 87 A C 2.184 179.784 177.584 0.027 0.000 1.175 87 A CA 1.069 53.122 52.037 0.025 0.000 0.627 87 A CB -0.541 18.471 19.000 0.021 0.000 0.815 87 A HN 0.327 nan 8.150 nan 0.000 0.443 88 I N -1.850 118.730 120.570 0.018 0.000 2.394 88 I HA -0.111 4.059 4.170 -0.000 0.000 0.251 88 I C 1.990 178.115 176.117 0.013 0.000 1.136 88 I CA 1.492 62.801 61.300 0.015 0.000 1.425 88 I CB -0.239 37.762 38.000 0.001 0.000 1.079 88 I HN 0.084 nan 8.210 nan 0.000 0.425 89 R N 1.070 121.578 120.500 0.014 0.000 2.153 89 R HA 0.195 4.535 4.340 -0.000 0.000 0.218 89 R C 2.108 178.411 176.300 0.006 0.000 1.072 89 R CA 1.028 57.134 56.100 0.010 0.000 0.990 89 R CB -0.490 29.818 30.300 0.013 0.000 0.889 89 R HN 0.529 nan 8.270 nan 0.000 0.452 90 A N 1.516 124.343 122.820 0.012 0.000 2.239 90 A HA -0.095 4.225 4.320 -0.000 0.000 0.209 90 A C 0.440 178.024 177.584 -0.000 0.000 1.171 90 A CA 0.480 52.524 52.037 0.011 0.000 0.768 90 A CB -0.151 18.864 19.000 0.024 0.000 0.790 90 A HN 0.338 nan 8.150 nan 0.000 0.478 91 Q N -2.143 117.651 119.800 -0.009 0.000 2.421 91 Q HA 0.593 4.933 4.340 -0.000 0.000 0.280 91 Q C -2.622 173.339 176.000 -0.065 0.000 1.085 91 Q CA -1.576 54.200 55.803 -0.045 0.000 0.807 91 Q CB 1.246 30.008 28.738 0.041 0.000 1.405 91 Q HN 0.018 nan 8.270 nan 0.000 0.419 92 P HA 0.112 nan 4.420 nan 0.000 0.239 92 P C -0.180 177.106 177.300 -0.023 0.000 1.188 92 P CA 0.187 63.239 63.100 -0.081 0.000 0.794 92 P CB 0.610 32.234 31.700 -0.126 0.000 0.937 93 L N 2.567 123.793 121.223 0.006 0.000 2.483 93 L HA 0.172 4.512 4.340 -0.000 0.000 0.276 93 L C -1.818 175.075 176.870 0.038 0.000 1.213 93 L CA -1.728 53.139 54.840 0.046 0.000 0.843 93 L CB -0.545 41.565 42.059 0.086 0.000 1.107 93 L HN -0.048 nan 8.230 nan 0.000 0.487 94 P HA 0.182 nan 4.420 nan 0.000 0.275 94 P C -0.977 176.348 177.300 0.042 0.000 1.228 94 P CA -0.236 62.895 63.100 0.051 0.000 0.786 94 P CB 1.438 33.189 31.700 0.084 0.000 0.927 95 V N 3.269 123.194 119.914 0.019 0.000 2.531 95 V HA 0.258 4.378 4.120 -0.000 0.000 0.301 95 V C 0.123 176.197 176.094 -0.033 0.000 1.034 95 V CA -0.783 61.511 62.300 -0.009 0.000 0.865 95 V CB 2.188 34.000 31.823 -0.019 0.000 0.995 95 V HN 0.251 nan 8.190 nan 0.000 0.424 96 V N 3.851 123.735 119.914 -0.051 0.000 2.370 96 V HA 0.412 4.532 4.120 -0.000 0.000 0.283 96 V C 0.128 176.133 176.094 -0.148 0.000 1.023 96 V CA -0.539 61.701 62.300 -0.101 0.000 0.857 96 V CB 1.506 33.279 31.823 -0.084 0.000 0.985 96 V HN 0.975 nan 8.190 nan 0.000 0.443 97 E N 3.900 124.000 120.200 -0.166 0.000 2.249 97 E HA 0.632 4.982 4.350 -0.000 0.000 0.280 97 E C -1.532 174.859 176.600 -0.348 0.000 1.016 97 E CA -0.343 55.914 56.400 -0.238 0.000 0.830 97 E CB 1.872 31.477 29.700 -0.158 0.000 1.081 97 E HN 0.474 nan 8.360 nan 0.000 0.395 98 V N 4.954 124.534 119.914 -0.556 0.000 2.925 98 V HA 0.399 4.519 4.120 -0.000 0.000 0.311 98 V C -1.182 174.424 176.094 -0.813 0.000 1.104 98 V CA -0.705 61.246 62.300 -0.582 0.000 0.954 98 V CB 2.260 33.691 31.823 -0.652 0.000 1.022 98 V HN 0.744 nan 8.190 nan 0.000 0.427 99 H N 4.635 123.662 119.070 -0.072 0.000 2.954 99 H HA 0.422 4.978 4.556 -0.000 0.000 0.361 99 H C 0.315 175.693 175.328 0.083 0.000 1.122 99 H CA -0.563 55.500 56.048 0.024 0.000 1.217 99 H CB 2.263 32.034 29.762 0.016 0.000 1.776 99 H HN 0.423 nan 8.280 nan 0.000 0.533 100 L N 1.006 122.408 121.223 0.299 0.000 2.056 100 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 100 L C 1.375 178.335 176.870 0.150 0.000 1.078 100 L CA 1.532 56.545 54.840 0.287 0.000 0.749 100 L CB -0.070 42.216 42.059 0.377 0.000 0.901 100 L HN 0.608 nan 8.230 nan 0.000 0.433 101 T N -3.436 111.183 114.554 0.109 0.000 2.936 101 T HA 0.196 4.546 4.350 -0.000 0.000 0.282 101 T C 0.080 174.733 174.700 -0.077 0.000 1.003 101 T CA -0.851 61.225 62.100 -0.041 0.000 1.005 101 T CB 1.288 70.076 68.868 -0.133 0.000 1.097 101 T HN -0.064 nan 8.240 nan 0.000 0.532 102 N N 1.229 119.845 118.700 -0.140 0.000 2.399 102 N HA 0.101 4.841 4.740 -0.000 0.000 0.259 102 N C 1.008 176.403 175.510 -0.193 0.000 1.160 102 N CA -0.398 52.566 53.050 -0.144 0.000 0.946 102 N CB -0.255 38.155 38.487 -0.128 0.000 1.156 102 N HN 0.668 nan 8.380 nan 0.000 0.489 103 L N 3.007 124.057 121.223 -0.287 0.000 2.191 103 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 103 L C 0.931 177.471 176.870 -0.550 0.000 1.103 103 L CA 1.034 55.603 54.840 -0.452 0.000 0.769 103 L CB -0.319 41.398 42.059 -0.570 0.000 0.908 103 L HN 0.642 nan 8.230 nan 0.000 0.438 104 H N -1.002 117.996 119.070 -0.119 0.000 2.548 104 H HA 0.145 4.701 4.556 0.000 0.000 0.268 104 H C 1.714 176.975 175.328 -0.112 0.000 0.975 104 H CA 0.642 56.627 56.048 -0.106 0.000 1.195 104 H CB 0.098 29.817 29.762 -0.072 0.000 1.397 104 H HN 0.256 nan 8.280 nan 0.000 0.572 105 A N 0.450 123.222 122.820 -0.080 0.000 2.415 105 A HA 0.285 4.605 4.320 -0.000 0.000 0.248 105 A C 0.972 178.480 177.584 -0.127 0.000 1.299 105 A CA -0.211 51.776 52.037 -0.083 0.000 0.899 105 A CB 0.066 19.020 19.000 -0.076 0.000 0.997 105 A HN 0.218 nan 8.150 nan 0.000 0.506 106 R N -0.670 119.722 120.500 -0.180 0.000 3.474 106 R HA 0.461 4.801 4.340 -0.000 0.000 0.224 106 R C -0.868 175.282 176.300 -0.251 0.000 1.554 106 R CA -0.969 55.001 56.100 -0.216 0.000 0.952 106 R CB 0.065 30.203 30.300 -0.268 0.000 1.691 106 R HN 0.198 nan 8.270 nan 0.000 0.512 107 E N 1.448 121.433 120.200 -0.359 0.000 2.404 107 E HA -0.056 4.294 4.350 -0.000 0.000 0.261 107 E C 0.501 176.849 176.600 -0.420 0.000 1.074 107 E CA 0.124 56.300 56.400 -0.372 0.000 0.917 107 E CB 0.713 30.120 29.700 -0.488 0.000 0.965 107 E HN 0.449 nan 8.360 nan 0.000 0.433 108 E N 1.546 121.616 120.200 -0.217 0.000 2.086 108 E HA -0.269 4.081 4.350 -0.000 0.000 0.200 108 E C 1.421 177.910 176.600 -0.184 0.000 1.012 108 E CA 1.972 58.286 56.400 -0.143 0.000 0.812 108 E CB -0.230 29.445 29.700 -0.040 0.000 0.743 108 E HN 0.674 nan 8.360 nan 0.000 0.453 109 F N -0.467 119.380 119.950 -0.172 0.000 2.407 109 F HA 0.140 4.667 4.527 0.000 0.000 0.299 109 F C 1.839 177.428 175.800 -0.353 0.000 1.097 109 F CA 0.582 58.453 58.000 -0.215 0.000 1.422 109 F CB -0.369 38.523 39.000 -0.179 0.000 1.067 109 F HN -0.139 nan 8.300 nan 0.000 0.539 110 R N 0.837 120.688 120.500 -1.083 0.000 2.237 110 R HA 0.020 4.360 4.340 -0.000 0.000 0.219 110 R C 1.964 177.952 176.300 -0.521 0.000 1.080 110 R CA 0.849 56.266 56.100 -1.138 0.000 0.995 110 R CB -0.359 29.372 30.300 -0.949 0.000 0.875 110 R HN 0.399 nan 8.270 nan 0.000 0.462 111 R N 0.470 120.787 120.500 -0.304 0.000 2.280 111 R HA -0.050 4.290 4.340 -0.000 0.000 0.207 111 R C 0.650 177.014 176.300 0.106 0.000 1.043 111 R CA 0.516 56.539 56.100 -0.128 0.000 1.006 111 R CB -0.169 30.127 30.300 -0.006 0.000 0.885 111 R HN 0.261 nan 8.270 nan 0.000 0.467 112 H N -0.164 118.935 119.070 0.049 0.000 2.581 112 H HA 0.246 4.802 4.556 -0.000 0.000 0.308 112 H C -1.315 174.130 175.328 0.195 0.000 1.040 112 H CA -0.725 55.396 56.048 0.123 0.000 1.231 112 H CB 1.384 31.212 29.762 0.109 0.000 1.396 112 H HN -0.223 nan 8.280 nan 0.000 0.467 113 S N 4.448 120.172 115.700 0.040 0.000 2.399 113 S HA 0.155 4.625 4.470 -0.000 0.000 0.301 113 S C 1.547 176.026 174.600 -0.202 0.000 1.093 113 S CA -0.239 57.919 58.200 -0.070 0.000 1.077 113 S CB -0.255 62.947 63.200 0.003 0.000 0.980 113 S HN 0.604 nan 8.310 nan 0.000 0.494 114 V N 3.788 123.500 119.914 -0.338 0.000 2.970 114 V HA -0.006 4.114 4.120 -0.000 0.000 0.260 114 V C 1.860 177.862 176.094 -0.153 0.000 1.100 114 V CA 1.848 63.953 62.300 -0.325 0.000 1.122 114 V CB -1.473 29.950 31.823 -0.667 0.000 0.721 114 V HN 0.905 nan 8.190 nan 0.000 0.483 115 T N -1.648 112.825 114.554 -0.135 0.000 2.937 115 T HA 0.212 4.562 4.350 -0.000 0.000 0.260 115 T C 2.122 176.798 174.700 -0.038 0.000 1.051 115 T CA 1.088 63.144 62.100 -0.074 0.000 1.141 115 T CB -0.444 68.374 68.868 -0.083 0.000 0.879 115 T HN 0.765 nan 8.240 nan 0.000 0.459 116 A N 3.259 126.061 122.820 -0.029 0.000 1.927 116 A HA -0.049 4.271 4.320 -0.000 0.000 0.220 116 A C 0.429 178.010 177.584 -0.005 0.000 1.185 116 A CA 1.692 53.725 52.037 -0.007 0.000 0.639 116 A CB -1.852 17.160 19.000 0.019 0.000 0.820 116 A HN 0.490 nan 8.150 nan 0.000 0.451 117 P HA -0.071 nan 4.420 nan 0.000 0.219 117 P C 1.164 178.467 177.300 0.005 0.000 1.146 117 P CA 1.686 64.792 63.100 0.009 0.000 0.808 117 P CB -0.042 31.672 31.700 0.023 0.000 0.779 118 A N -2.481 120.340 122.820 0.001 0.000 2.308 118 A HA 0.132 4.452 4.320 -0.000 0.000 0.217 118 A C 0.851 178.429 177.584 -0.009 0.000 1.216 118 A CA 0.079 52.116 52.037 -0.000 0.000 0.864 118 A CB -0.648 18.355 19.000 0.004 0.000 0.902 118 A HN 0.171 nan 8.150 nan 0.000 0.499 119 C N -0.848 118.440 119.300 -0.019 0.000 2.351 119 C HA 0.423 4.883 4.460 -0.000 0.000 0.359 119 C C 1.871 176.837 174.990 -0.040 0.000 1.193 119 C CA -0.811 58.188 59.018 -0.033 0.000 2.270 119 C CB 0.970 28.681 27.740 -0.048 0.000 2.369 119 C HN 0.542 nan 8.230 nan 0.000 0.553 120 R N 0.711 121.181 120.500 -0.050 0.000 2.096 120 R HA 0.096 4.436 4.340 -0.000 0.000 0.235 120 R C 0.859 177.078 176.300 -0.134 0.000 1.127 120 R CA 1.174 57.230 56.100 -0.074 0.000 0.968 120 R CB -0.563 29.685 30.300 -0.087 0.000 0.861 120 R HN 1.008 nan 8.270 nan 0.000 0.440 121 G N -0.992 107.716 108.800 -0.153 0.000 2.495 121 G HA2 0.439 4.399 3.960 -0.000 0.000 0.294 121 G HA3 0.439 4.399 3.960 -0.000 0.000 0.294 121 G C -1.723 173.098 174.900 -0.131 0.000 1.397 121 G CA -0.587 44.415 45.100 -0.164 0.000 0.790 121 G HN 0.121 nan 8.290 nan 0.000 0.486 122 I N -0.476 120.038 120.570 -0.094 0.000 2.769 122 I HA 0.811 4.981 4.170 -0.000 0.000 0.298 122 I C -1.378 174.731 176.117 -0.014 0.000 1.128 122 I CA -1.297 59.970 61.300 -0.055 0.000 1.031 122 I CB 2.247 40.251 38.000 0.007 0.000 1.235 122 I HN 0.788 nan 8.210 nan 0.000 0.423 123 V N 6.322 126.230 119.914 -0.009 0.000 2.623 123 V HA 0.878 4.998 4.120 -0.000 0.000 0.304 123 V C -1.073 175.098 176.094 0.128 0.000 1.054 123 V CA 0.431 62.796 62.300 0.109 0.000 0.882 123 V CB 1.755 33.628 31.823 0.084 0.000 1.002 123 V HN 0.957 nan 8.190 nan 0.000 0.424 124 S N 3.814 119.614 115.700 0.167 0.000 2.536 124 S HA 0.870 5.340 4.470 -0.000 0.000 0.271 124 S C 0.378 174.775 174.600 -0.339 0.000 1.134 124 S CA 0.192 58.413 58.200 0.034 0.000 0.897 124 S CB 1.494 64.792 63.200 0.162 0.000 1.094 124 S HN 2.634 nan 8.310 nan 0.000 0.473 125 G N 0.839 109.463 108.800 -0.292 0.000 2.184 125 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.206 125 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.206 125 G C 0.001 174.621 174.900 -0.467 0.000 0.995 125 G CA 0.042 44.882 45.100 -0.434 0.000 0.651 125 G HN 0.856 nan 8.290 nan 0.000 0.511 126 F N 2.069 122.060 119.950 0.070 0.000 2.668 126 F HA 0.471 4.998 4.527 0.000 0.000 0.297 126 F C 1.948 177.812 175.800 0.108 0.000 1.124 126 F CA 0.462 58.502 58.000 0.066 0.000 1.353 126 F CB 0.233 39.255 39.000 0.036 0.000 0.992 126 F HN 0.614 nan 8.300 nan 0.000 0.524 127 G N 1.793 110.725 108.800 0.220 0.000 2.581 127 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.291 127 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.291 127 G C -1.462 173.650 174.900 0.352 0.000 1.277 127 G CA -0.056 45.196 45.100 0.252 0.000 0.959 127 G HN 0.237 nan 8.290 nan 0.000 0.554 128 P HA -0.066 nan 4.420 nan 0.000 0.217 128 P C 2.120 179.741 177.300 0.536 0.000 1.148 128 P CA 1.512 64.878 63.100 0.442 0.000 0.834 128 P CB -0.123 31.803 31.700 0.377 0.000 0.783 129 L N -1.546 119.888 121.223 0.353 0.000 2.549 129 L HA -0.111 4.229 4.340 -0.000 0.000 0.229 129 L C 2.098 179.009 176.870 0.068 0.000 1.158 129 L CA 0.883 55.773 54.840 0.082 0.000 0.842 129 L CB -0.654 41.446 42.059 0.069 0.000 0.952 129 L HN 0.019 nan 8.230 nan 0.000 0.452 130 S N -1.071 114.794 115.700 0.275 0.000 2.383 130 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 130 S C 1.748 176.369 174.600 0.036 0.000 1.026 130 S CA 1.062 59.378 58.200 0.193 0.000 0.981 130 S CB -0.229 63.082 63.200 0.185 0.000 0.818 130 S HN 0.386 nan 8.310 nan 0.000 0.472 131 Y N 1.751 122.110 120.300 0.098 0.000 2.200 131 Y HA 0.021 4.571 4.550 0.000 0.000 0.290 131 Y C 2.492 178.395 175.900 0.005 0.000 1.137 131 Y CA 0.707 58.880 58.100 0.123 0.000 1.163 131 Y CB -0.303 38.340 38.460 0.304 0.000 0.988 131 Y HN 0.017 nan 8.280 nan 0.000 0.518 132 K N 0.843 121.170 120.400 -0.122 0.000 2.044 132 K HA -0.185 4.135 4.320 -0.000 0.000 0.210 132 K C 1.916 178.337 176.600 -0.297 0.000 1.049 132 K CA 1.505 57.442 56.287 -0.583 0.000 0.927 132 K CB -0.744 30.917 32.500 -1.399 0.000 0.713 132 K HN 0.351 nan 8.250 nan 0.000 0.443 133 L N 0.056 121.131 121.223 -0.248 0.000 2.017 133 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 133 L C 2.643 179.469 176.870 -0.074 0.000 1.073 133 L CA 1.412 56.139 54.840 -0.187 0.000 0.745 133 L CB -0.802 41.110 42.059 -0.245 0.000 0.894 133 L HN 0.145 nan 8.230 nan 0.000 0.432 134 A N 0.350 123.139 122.820 -0.053 0.000 1.978 134 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 134 A C 2.293 179.924 177.584 0.079 0.000 1.170 134 A CA 1.414 53.456 52.037 0.007 0.000 0.636 134 A CB -0.623 18.348 19.000 -0.048 0.000 0.810 134 A HN 0.371 nan 8.150 nan 0.000 0.448 135 L N -0.592 120.661 121.223 0.050 0.000 2.056 135 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 135 L C 2.684 179.573 176.870 0.031 0.000 1.078 135 L CA 1.379 56.260 54.840 0.067 0.000 0.749 135 L CB -0.647 41.477 42.059 0.109 0.000 0.901 135 L HN 0.407 nan 8.230 nan 0.000 0.433 136 V N -1.193 118.715 119.914 -0.011 0.000 2.358 136 V HA -0.337 3.783 4.120 -0.000 0.000 0.246 136 V C 2.384 178.474 176.094 -0.007 0.000 1.047 136 V CA 1.617 63.902 62.300 -0.026 0.000 1.035 136 V CB -0.679 31.106 31.823 -0.064 0.000 0.658 136 V HN 0.482 nan 8.190 nan 0.000 0.452 137 Y N 0.562 120.826 120.300 -0.060 0.000 2.069 137 Y HA -0.242 4.308 4.550 -0.000 0.000 0.278 137 Y C 2.226 178.111 175.900 -0.025 0.000 1.175 137 Y CA 2.578 60.652 58.100 -0.044 0.000 1.134 137 Y CB -0.496 37.935 38.460 -0.048 0.000 0.965 137 Y HN 0.300 nan 8.280 nan 0.000 0.498 138 L N 0.183 121.358 121.223 -0.080 0.000 2.156 138 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 138 L C 2.639 179.427 176.870 -0.137 0.000 1.095 138 L CA 1.703 56.464 54.840 -0.131 0.000 0.770 138 L CB -1.816 40.271 42.059 0.047 0.000 0.914 138 L HN 0.418 nan 8.230 nan 0.000 0.439 139 A N -0.861 121.907 122.820 -0.086 0.000 1.933 139 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 139 A C 2.297 179.820 177.584 -0.101 0.000 1.175 139 A CA 1.686 53.685 52.037 -0.062 0.000 0.628 139 A CB -0.427 18.555 19.000 -0.030 0.000 0.814 139 A HN 0.398 nan 8.150 nan 0.000 0.444 140 E N -0.385 119.719 120.200 -0.159 0.000 2.204 140 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 140 E C 0.405 176.883 176.600 -0.203 0.000 0.989 140 E CA 1.183 57.481 56.400 -0.170 0.000 0.824 140 E CB -0.035 29.550 29.700 -0.192 0.000 0.756 140 E HN 0.590 nan 8.360 nan 0.000 0.477 141 T N -0.993 113.389 114.554 -0.286 0.000 2.948 141 T HA 0.777 5.127 4.350 -0.000 0.000 0.285 141 T C -0.019 174.597 174.700 -0.139 0.000 1.019 141 T CA -0.105 61.839 62.100 -0.261 0.000 1.013 141 T CB 1.459 70.054 68.868 -0.454 0.000 1.117 141 T HN 0.168 nan 8.240 nan 0.000 0.533 142 L N 0.000 121.169 121.223 -0.090 0.000 2.949 142 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 142 L CA 0.000 nan 54.840 nan 0.000 0.813 142 L CB 0.000 nan 42.059 nan 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502