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 1wpv_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEA EESTQVEELE RDGWKVCLGK VGSMDAHKVI DATA SEQUENCE AAIETASKKS GVIQSEGYRE SHALYHATME ALHGVTRGEM LLGSLLRTVG DATA SEQUENCE LRFAVLRGNP YESEAEGDWI AVSLYGTIGA PIKGLEHETF GVGINHI 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.807 174.700 0.178 0.000 1.109 2 T CA 0.000 62.198 62.100 0.164 0.000 1.349 2 T CB 0.000 68.914 68.868 0.077 0.000 0.612 3 L N 3.140 124.372 121.223 0.016 0.000 2.499 3 L HA 0.230 4.569 4.340 -0.001 0.000 0.273 3 L C 0.834 177.661 176.870 -0.071 0.000 1.195 3 L CA -0.293 54.428 54.840 -0.197 0.000 0.882 3 L CB 0.112 42.032 42.059 -0.233 0.000 1.133 3 L HN 0.693 nan 8.230 nan 0.000 0.483 4 H N 2.939 121.932 119.070 -0.130 0.000 2.819 4 H HA 0.104 4.659 4.556 -0.002 0.000 0.303 4 H C 1.069 176.372 175.328 -0.041 0.000 1.058 4 H CA 0.588 56.607 56.048 -0.048 0.000 1.471 4 H CB 1.139 30.890 29.762 -0.019 0.000 1.480 4 H HN 0.674 nan 8.280 nan 0.000 0.517 5 K N 3.741 124.030 120.400 -0.185 0.000 2.127 5 K HA -0.206 4.113 4.320 -0.001 0.000 0.208 5 K C 1.467 178.097 176.600 0.050 0.000 1.047 5 K CA 2.232 58.472 56.287 -0.080 0.000 0.927 5 K CB -0.505 31.917 32.500 -0.129 0.000 0.716 5 K HN 0.905 nan 8.250 nan 0.000 0.450 6 E N -0.977 119.362 120.200 0.233 0.000 2.479 6 E HA 0.092 4.441 4.350 -0.001 0.000 0.193 6 E C 0.831 177.603 176.600 0.287 0.000 1.049 6 E CA -0.070 56.489 56.400 0.265 0.000 0.870 6 E CB 0.422 30.300 29.700 0.297 0.000 0.944 6 E HN 0.480 nan 8.360 nan 0.000 0.492 7 R N 0.738 121.426 120.500 0.313 0.000 2.662 7 R HA 0.230 4.569 4.340 -0.001 0.000 0.396 7 R C -0.212 176.224 176.300 0.226 0.000 1.096 7 R CA -0.265 56.052 56.100 0.362 0.000 1.081 7 R CB 0.552 31.001 30.300 0.249 0.000 1.382 7 R HN -0.160 nan 8.270 nan 0.000 0.580 8 R N 1.536 122.068 120.500 0.054 0.000 2.605 8 R HA 0.057 4.397 4.340 -0.001 0.000 0.271 8 R C 1.385 177.600 176.300 -0.141 0.000 1.418 8 R CA -0.017 56.048 56.100 -0.058 0.000 1.102 8 R CB 0.003 30.261 30.300 -0.070 0.000 1.131 8 R HN 0.299 nan 8.270 nan 0.000 0.554 9 I N 1.887 122.373 120.570 -0.140 0.000 2.236 9 I HA -0.288 3.882 4.170 -0.001 0.000 0.249 9 I C 1.906 177.901 176.117 -0.202 0.000 1.102 9 I CA 1.948 63.074 61.300 -0.291 0.000 1.365 9 I CB -0.045 37.950 38.000 -0.009 0.000 1.051 9 I HN 0.715 nan 8.210 nan 0.000 0.420 10 G N 0.306 109.042 108.800 -0.106 0.000 2.434 10 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.214 10 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.214 10 G C 1.722 176.572 174.900 -0.083 0.000 1.202 10 G CA 0.859 45.920 45.100 -0.065 0.000 0.788 10 G HN 0.399 nan 8.290 nan 0.000 0.539 11 R N 0.052 120.495 120.500 -0.095 0.000 2.096 11 R HA -0.012 4.327 4.340 -0.001 0.000 0.240 11 R C 2.601 178.833 176.300 -0.114 0.000 1.139 11 R CA 1.388 57.434 56.100 -0.090 0.000 0.952 11 R CB -0.439 29.811 30.300 -0.084 0.000 0.854 11 R HN 0.395 nan 8.270 nan 0.000 0.436 12 L N 0.677 121.793 121.223 -0.179 0.000 2.046 12 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 12 L C 2.737 179.486 176.870 -0.202 0.000 1.077 12 L CA 1.707 56.408 54.840 -0.233 0.000 0.747 12 L CB -0.571 41.232 42.059 -0.426 0.000 0.896 12 L HN 0.412 nan 8.230 nan 0.000 0.432 13 S N -0.921 114.665 115.700 -0.190 0.000 2.402 13 S HA -0.115 4.354 4.470 -0.001 0.000 0.229 13 S C 1.861 176.433 174.600 -0.047 0.000 1.021 13 S CA 1.089 59.221 58.200 -0.113 0.000 0.974 13 S CB -0.644 62.513 63.200 -0.072 0.000 0.800 13 S HN 0.180 nan 8.310 nan 0.000 0.484 14 V N 1.819 121.713 119.914 -0.034 0.000 2.488 14 V HA 0.020 4.139 4.120 -0.001 0.000 0.246 14 V C 2.514 178.598 176.094 -0.017 0.000 1.046 14 V CA 1.308 63.615 62.300 0.012 0.000 1.053 14 V CB -0.765 31.073 31.823 0.025 0.000 0.679 14 V HN 0.438 nan 8.190 nan 0.000 0.458 15 L N -0.656 120.537 121.223 -0.051 0.000 2.046 15 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 15 L C 2.457 179.294 176.870 -0.056 0.000 1.077 15 L CA 1.324 56.130 54.840 -0.057 0.000 0.747 15 L CB -0.554 41.465 42.059 -0.067 0.000 0.896 15 L HN 0.342 nan 8.230 nan 0.000 0.432 16 L N -0.334 120.851 121.223 -0.063 0.000 2.046 16 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 16 L C 2.322 179.166 176.870 -0.043 0.000 1.077 16 L CA 1.612 56.418 54.840 -0.057 0.000 0.747 16 L CB -0.460 41.557 42.059 -0.069 0.000 0.896 16 L HN 0.099 nan 8.230 nan 0.000 0.432 17 L N -0.848 120.357 121.223 -0.030 0.000 2.046 17 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 17 L C 2.107 178.954 176.870 -0.039 0.000 1.077 17 L CA 1.825 56.659 54.840 -0.011 0.000 0.747 17 L CB -0.445 41.634 42.059 0.034 0.000 0.896 17 L HN 0.285 nan 8.230 nan 0.000 0.432 18 L N -1.092 120.083 121.223 -0.080 0.000 2.558 18 L HA 0.059 4.399 4.340 -0.001 0.000 0.225 18 L C -0.063 176.752 176.870 -0.092 0.000 1.128 18 L CA -0.010 54.736 54.840 -0.156 0.000 0.868 18 L CB -0.390 41.568 42.059 -0.168 0.000 1.006 18 L HN 0.267 nan 8.230 nan 0.000 0.454 19 N N 0.828 119.493 118.700 -0.057 0.000 2.446 19 N HA 0.107 4.847 4.740 -0.001 0.000 0.265 19 N C -0.421 175.071 175.510 -0.030 0.000 0.975 19 N CA -0.505 52.520 53.050 -0.041 0.000 0.928 19 N CB 0.996 39.460 38.487 -0.038 0.000 1.160 19 N HN -0.002 nan 8.380 nan 0.000 0.495 20 E N 1.481 121.668 120.200 -0.021 0.000 1.775 20 E HA 0.174 4.524 4.350 -0.001 0.000 0.266 20 E C -0.795 175.796 176.600 -0.015 0.000 1.191 20 E CA -0.632 55.759 56.400 -0.015 0.000 1.048 20 E CB -0.116 29.580 29.700 -0.007 0.000 1.081 20 E HN 0.401 nan 8.360 nan 0.000 0.434 21 A N 2.304 125.114 122.820 -0.018 0.000 2.582 21 A HA 0.505 4.825 4.320 -0.001 0.000 0.336 21 A C 1.250 178.826 177.584 -0.014 0.000 1.445 21 A CA -0.008 52.020 52.037 -0.015 0.000 0.997 21 A CB -0.100 18.890 19.000 -0.016 0.000 1.148 21 A HN 0.566 nan 8.150 nan 0.000 0.514 22 E N 1.183 121.376 120.200 -0.012 0.000 2.118 22 E HA 0.112 4.461 4.350 -0.001 0.000 0.195 22 E C 0.891 177.485 176.600 -0.009 0.000 0.992 22 E CA 2.088 58.481 56.400 -0.011 0.000 0.804 22 E CB -0.532 29.163 29.700 -0.009 0.000 0.741 22 E HN 1.178 nan 8.360 nan 0.000 0.458 23 E N -2.586 117.610 120.200 -0.008 0.000 2.412 23 E HA 0.719 5.068 4.350 -0.001 0.000 0.255 23 E C 0.712 177.309 176.600 -0.005 0.000 0.933 23 E CA 0.076 56.473 56.400 -0.006 0.000 0.823 23 E CB 0.168 29.865 29.700 -0.004 0.000 1.352 23 E HN 1.749 nan 8.360 nan 0.000 0.406 24 S N 0.152 115.850 115.700 -0.003 0.000 3.430 24 S HA -0.035 4.434 4.470 -0.001 0.000 0.442 24 S C 0.571 175.169 174.600 -0.002 0.000 0.845 24 S CA 0.646 58.845 58.200 -0.001 0.000 1.357 24 S CB -2.303 60.895 63.200 -0.002 0.000 0.925 24 S HN 1.262 nan 8.310 nan 0.000 0.642 25 T N 3.341 117.895 114.554 -0.000 0.000 2.736 25 T HA 0.158 4.507 4.350 -0.001 0.000 0.275 25 T C 1.663 176.364 174.700 0.002 0.000 0.962 25 T CA 0.502 62.602 62.100 -0.000 0.000 1.214 25 T CB 0.268 69.138 68.868 0.004 0.000 0.904 25 T HN 0.711 nan 8.240 nan 0.000 0.529 26 Q N 2.278 122.075 119.800 -0.006 0.000 2.167 26 Q HA -0.074 4.265 4.340 -0.001 0.000 0.202 26 Q C 2.345 178.344 176.000 -0.001 0.000 0.970 26 Q CA 0.801 56.599 55.803 -0.008 0.000 0.855 26 Q CB -0.072 28.653 28.738 -0.023 0.000 0.911 26 Q HN 0.573 nan 8.270 nan 0.000 0.438 27 V N 1.355 121.270 119.914 0.000 0.000 2.343 27 V HA -0.280 3.840 4.120 -0.001 0.000 0.247 27 V C 2.613 178.728 176.094 0.035 0.000 1.051 27 V CA 2.352 64.660 62.300 0.013 0.000 1.036 27 V CB -1.221 30.607 31.823 0.008 0.000 0.654 27 V HN 0.564 nan 8.190 nan 0.000 0.451 28 E N 0.256 120.473 120.200 0.029 0.000 2.085 28 E HA -0.296 4.053 4.350 -0.001 0.000 0.194 28 E C 2.175 178.805 176.600 0.050 0.000 0.994 28 E CA 2.182 58.604 56.400 0.036 0.000 0.801 28 E CB -1.021 28.694 29.700 0.025 0.000 0.743 28 E HN 0.813 nan 8.360 nan 0.000 0.453 29 E N 0.495 120.722 120.200 0.046 0.000 2.077 29 E HA 0.013 4.362 4.350 -0.001 0.000 0.193 29 E C 2.232 178.896 176.600 0.106 0.000 0.989 29 E CA 1.190 57.625 56.400 0.060 0.000 0.800 29 E CB -0.684 29.041 29.700 0.042 0.000 0.746 29 E HN 0.574 nan 8.360 nan 0.000 0.452 30 L N 0.072 121.360 121.223 0.109 0.000 2.046 30 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 30 L C 2.829 179.878 176.870 0.297 0.000 1.077 30 L CA 1.886 56.850 54.840 0.207 0.000 0.747 30 L CB -0.325 41.776 42.059 0.069 0.000 0.896 30 L HN 0.412 nan 8.230 nan 0.000 0.432 31 E N -0.258 120.047 120.200 0.175 0.000 2.106 31 E HA -0.205 4.145 4.350 -0.001 0.000 0.192 31 E C 2.290 178.950 176.600 0.099 0.000 0.984 31 E CA 0.745 57.229 56.400 0.141 0.000 0.806 31 E CB -0.060 29.695 29.700 0.092 0.000 0.750 31 E HN 0.371 nan 8.360 nan 0.000 0.458 32 R N 0.736 121.288 120.500 0.087 0.000 2.152 32 R HA -0.104 4.236 4.340 -0.001 0.000 0.232 32 R C 0.996 177.324 176.300 0.047 0.000 1.117 32 R CA 0.973 57.106 56.100 0.056 0.000 0.981 32 R CB 0.087 30.417 30.300 0.049 0.000 0.870 32 R HN 0.139 nan 8.270 nan 0.000 0.451 33 D N -1.340 119.113 120.400 0.090 0.000 2.340 33 D HA 0.082 4.721 4.640 -0.001 0.000 0.220 33 D C 1.076 177.299 176.300 -0.128 0.000 1.039 33 D CA 0.849 54.872 54.000 0.039 0.000 0.866 33 D CB 0.998 41.904 40.800 0.176 0.000 0.913 33 D HN 0.444 nan 8.370 nan 0.000 0.523 34 G N 0.424 109.168 108.800 -0.093 0.000 2.195 34 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.224 34 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.224 34 G C -0.118 174.663 174.900 -0.199 0.000 0.990 34 G CA -0.490 44.496 45.100 -0.190 0.000 0.639 34 G HN 0.171 nan 8.290 nan 0.000 0.514 35 W N 2.029 123.339 121.300 0.016 0.000 2.218 35 W HA 0.661 5.320 4.660 -0.001 0.000 0.326 35 W C 0.553 177.090 176.519 0.030 0.000 1.276 35 W CA -0.513 56.847 57.345 0.026 0.000 1.210 35 W CB 0.685 30.159 29.460 0.024 0.000 1.143 35 W HN -0.208 nan 8.180 nan 0.000 0.563 36 K N 2.495 123.070 120.400 0.292 0.000 2.183 36 K HA 0.540 4.859 4.320 -0.001 0.000 0.274 36 K C -0.757 175.959 176.600 0.194 0.000 1.009 36 K CA -0.793 55.605 56.287 0.185 0.000 0.888 36 K CB 1.426 34.010 32.500 0.139 0.000 1.078 36 K HN 0.260 nan 8.250 nan 0.000 0.459 37 V N 1.616 121.613 119.914 0.139 0.000 2.823 37 V HA 0.446 4.566 4.120 -0.001 0.000 0.312 37 V C -0.640 175.504 176.094 0.083 0.000 1.072 37 V CA -0.990 61.372 62.300 0.104 0.000 0.937 37 V CB 2.237 34.105 31.823 0.076 0.000 1.013 37 V HN 0.920 nan 8.190 nan 0.000 0.430 38 C N 5.811 125.161 119.300 0.083 0.000 2.535 38 C HA 0.823 5.282 4.460 -0.001 0.000 0.319 38 C C -1.142 173.880 174.990 0.054 0.000 1.171 38 C CA -0.347 58.725 59.018 0.090 0.000 1.394 38 C CB 0.185 28.016 27.740 0.152 0.000 1.990 38 C HN 0.912 nan 8.230 nan 0.000 0.466 39 L N 5.248 126.444 121.223 -0.045 0.000 2.370 39 L HA 0.942 5.281 4.340 -0.001 0.000 0.266 39 L C 0.483 177.069 176.870 -0.474 0.000 1.002 39 L CA -0.046 54.660 54.840 -0.223 0.000 0.818 39 L CB 2.329 44.292 42.059 -0.159 0.000 1.325 39 L HN 0.970 nan 8.230 nan 0.000 0.418 40 G N 1.240 109.409 108.800 -1.052 0.000 2.550 40 G HA2 0.541 4.500 3.960 -0.001 0.000 0.293 40 G HA3 0.541 4.500 3.960 -0.001 0.000 0.293 40 G C -2.100 172.148 174.900 -1.086 0.000 1.402 40 G CA -0.566 43.815 45.100 -1.198 0.000 0.784 40 G HN 0.379 nan 8.290 nan 0.000 0.482 41 K N -1.022 119.108 120.400 -0.450 0.000 2.502 41 K HA 0.720 5.040 4.320 -0.001 0.000 0.257 41 K C -1.800 174.857 176.600 0.094 0.000 0.938 41 K CA -0.913 55.295 56.287 -0.131 0.000 0.819 41 K CB 3.113 35.546 32.500 -0.112 0.000 1.333 41 K HN 0.690 nan 8.250 nan 0.000 0.434 42 V N 0.463 120.453 119.914 0.127 0.000 2.924 42 V HA 0.750 4.870 4.120 -0.001 0.000 0.300 42 V C -1.466 174.641 176.094 0.020 0.000 1.227 42 V CA -0.243 62.114 62.300 0.096 0.000 0.954 42 V CB 1.980 33.886 31.823 0.137 0.000 1.055 42 V HN 0.855 nan 8.190 nan 0.000 0.429 43 G N 3.017 111.810 108.800 -0.012 0.000 2.609 43 G HA2 0.731 4.691 3.960 -0.001 0.000 0.308 43 G HA3 0.731 4.691 3.960 -0.001 0.000 0.308 43 G C -0.900 173.970 174.900 -0.051 0.000 1.369 43 G CA 0.043 45.119 45.100 -0.040 0.000 0.958 43 G HN 1.290 nan 8.290 nan 0.000 0.499 44 S N 1.035 116.695 115.700 -0.066 0.000 2.611 44 S HA 0.377 4.846 4.470 -0.001 0.000 0.270 44 S C 0.335 174.885 174.600 -0.084 0.000 1.131 44 S CA -0.269 57.883 58.200 -0.080 0.000 0.826 44 S CB 1.066 64.199 63.200 -0.111 0.000 1.095 44 S HN 1.022 nan 8.310 nan 0.000 0.461 45 M N 0.618 120.170 119.600 -0.081 0.000 2.356 45 M HA 0.573 5.053 4.480 -0.001 0.000 0.262 45 M C -0.803 175.452 176.300 -0.076 0.000 1.097 45 M CA -0.068 55.191 55.300 -0.067 0.000 0.991 45 M CB 0.142 32.714 32.600 -0.047 0.000 1.450 45 M HN 0.181 nan 8.290 nan 0.000 0.495 46 D N 1.863 122.185 120.400 -0.130 0.000 2.440 46 D HA 0.418 5.058 4.640 -0.001 0.000 0.239 46 D C 0.634 176.794 176.300 -0.232 0.000 1.084 46 D CA -0.085 53.801 54.000 -0.190 0.000 0.843 46 D CB 2.097 42.667 40.800 -0.384 0.000 1.097 46 D HN 0.253 nan 8.370 nan 0.000 0.531 47 A N 2.572 125.322 122.820 -0.117 0.000 1.978 47 A HA -0.253 4.067 4.320 -0.001 0.000 0.220 47 A C 1.677 179.206 177.584 -0.090 0.000 1.170 47 A CA 1.663 53.642 52.037 -0.097 0.000 0.636 47 A CB -0.849 18.118 19.000 -0.055 0.000 0.810 47 A HN 0.769 nan 8.150 nan 0.000 0.448 48 H N -1.050 118.000 119.070 -0.033 0.000 2.457 48 H HA 0.068 4.623 4.556 -0.001 0.000 0.294 48 H C 1.645 176.957 175.328 -0.027 0.000 1.064 48 H CA 1.639 57.675 56.048 -0.020 0.000 1.330 48 H CB -0.203 29.557 29.762 -0.003 0.000 1.395 48 H HN 0.444 nan 8.280 nan 0.000 0.541 49 K N 0.442 120.549 120.400 -0.488 0.000 2.167 49 K HA 0.004 4.324 4.320 -0.001 0.000 0.203 49 K C 2.063 178.574 176.600 -0.149 0.000 1.052 49 K CA 0.930 57.053 56.287 -0.273 0.000 0.956 49 K CB 0.218 32.526 32.500 -0.320 0.000 0.735 49 K HN 0.168 nan 8.250 nan 0.000 0.451 50 V N 1.892 121.709 119.914 -0.162 0.000 2.270 50 V HA -0.231 3.889 4.120 -0.001 0.000 0.245 50 V C 2.164 178.142 176.094 -0.193 0.000 1.043 50 V CA 1.591 63.800 62.300 -0.153 0.000 1.014 50 V CB -0.343 31.396 31.823 -0.140 0.000 0.645 50 V HN 0.239 nan 8.190 nan 0.000 0.447 51 I N 0.637 121.119 120.570 -0.146 0.000 2.163 51 I HA -0.267 3.902 4.170 -0.001 0.000 0.243 51 I C 2.675 178.734 176.117 -0.097 0.000 1.085 51 I CA 1.640 62.859 61.300 -0.135 0.000 1.347 51 I CB -0.657 37.308 38.000 -0.058 0.000 1.044 51 I HN 0.292 nan 8.210 nan 0.000 0.408 52 A N 0.750 123.548 122.820 -0.037 0.000 1.902 52 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 52 A C 2.559 180.117 177.584 -0.043 0.000 1.181 52 A CA 1.856 53.891 52.037 -0.005 0.000 0.623 52 A CB -0.839 18.190 19.000 0.047 0.000 0.818 52 A HN 0.439 nan 8.150 nan 0.000 0.443 53 A N -0.027 122.743 122.820 -0.082 0.000 1.902 53 A HA -0.091 4.229 4.320 -0.001 0.000 0.217 53 A C 2.121 179.602 177.584 -0.171 0.000 1.181 53 A CA 1.563 53.566 52.037 -0.058 0.000 0.623 53 A CB -0.599 18.395 19.000 -0.010 0.000 0.818 53 A HN 0.506 nan 8.150 nan 0.000 0.443 54 I N -0.656 119.633 120.570 -0.469 0.000 2.252 54 I HA -0.242 3.928 4.170 -0.001 0.000 0.245 54 I C 2.591 178.584 176.117 -0.207 0.000 1.102 54 I CA 1.758 62.668 61.300 -0.649 0.000 1.385 54 I CB -0.332 37.241 38.000 -0.713 0.000 1.064 54 I HN 0.579 nan 8.210 nan 0.000 0.414 55 E N 0.837 120.966 120.200 -0.118 0.000 2.051 55 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 55 E C 2.060 178.668 176.600 0.014 0.000 0.991 55 E CA 1.997 58.382 56.400 -0.024 0.000 0.799 55 E CB 0.019 29.726 29.700 0.012 0.000 0.748 55 E HN 0.365 nan 8.360 nan 0.000 0.449 56 T N 0.809 115.374 114.554 0.018 0.000 2.684 56 T HA -0.144 4.206 4.350 -0.001 0.000 0.267 56 T C 1.905 176.647 174.700 0.069 0.000 1.036 56 T CA 1.504 63.630 62.100 0.044 0.000 1.148 56 T CB -0.383 68.512 68.868 0.046 0.000 0.863 56 T HN 0.371 nan 8.240 nan 0.000 0.436 57 A N 1.317 124.200 122.820 0.105 0.000 1.902 57 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 57 A C 2.610 180.275 177.584 0.134 0.000 1.181 57 A CA 1.910 54.043 52.037 0.160 0.000 0.623 57 A CB -0.819 18.384 19.000 0.338 0.000 0.818 57 A HN 0.444 nan 8.150 nan 0.000 0.443 58 S N -0.279 115.489 115.700 0.114 0.000 2.383 58 S HA -0.124 4.345 4.470 -0.001 0.000 0.227 58 S C 1.920 176.564 174.600 0.072 0.000 1.026 58 S CA 1.587 59.843 58.200 0.095 0.000 0.981 58 S CB -0.174 63.065 63.200 0.066 0.000 0.818 58 S HN 0.635 nan 8.310 nan 0.000 0.472 59 K N 1.134 121.571 120.400 0.061 0.000 2.116 59 K HA 0.021 4.340 4.320 -0.001 0.000 0.203 59 K C 2.228 178.859 176.600 0.051 0.000 1.052 59 K CA 0.767 57.086 56.287 0.052 0.000 0.952 59 K CB -0.090 32.438 32.500 0.046 0.000 0.729 59 K HN 0.195 nan 8.250 nan 0.000 0.446 60 K N 1.250 121.684 120.400 0.055 0.000 2.057 60 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 60 K C 1.913 178.542 176.600 0.049 0.000 1.049 60 K CA 1.830 58.147 56.287 0.050 0.000 0.931 60 K CB 0.017 32.549 32.500 0.052 0.000 0.714 60 K HN 0.113 nan 8.250 nan 0.000 0.440 61 S N -0.921 114.814 115.700 0.060 0.000 2.607 61 S HA 0.106 4.576 4.470 -0.001 0.000 0.224 61 S C 1.222 175.855 174.600 0.056 0.000 0.969 61 S CA 0.434 58.669 58.200 0.057 0.000 0.927 61 S CB 0.124 63.364 63.200 0.068 0.000 0.772 61 S HN 0.547 nan 8.310 nan 0.000 0.533 62 G N 0.499 109.332 108.800 0.054 0.000 2.160 62 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.251 62 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.251 62 G C 0.584 175.519 174.900 0.058 0.000 1.008 62 G CA 0.263 45.393 45.100 0.050 0.000 0.724 62 G HN 0.561 nan 8.290 nan 0.000 0.514 63 V N 0.123 120.078 119.914 0.069 0.000 2.548 63 V HA 0.186 4.306 4.120 -0.001 0.000 0.249 63 V C 1.496 177.632 176.094 0.069 0.000 1.055 63 V CA 2.133 64.481 62.300 0.080 0.000 1.065 63 V CB -0.379 31.501 31.823 0.095 0.000 0.681 63 V HN 0.821 nan 8.190 nan 0.000 0.462 64 I N -3.570 117.034 120.570 0.057 0.000 2.865 64 I HA 0.517 4.687 4.170 -0.001 0.000 0.302 64 I C -0.400 175.741 176.117 0.040 0.000 1.140 64 I CA -0.973 60.354 61.300 0.044 0.000 1.021 64 I CB 1.753 39.775 38.000 0.037 0.000 1.233 64 I HN -0.158 nan 8.210 nan 0.000 0.427 65 Q N 1.943 121.764 119.800 0.034 0.000 2.361 65 Q HA 0.106 4.445 4.340 -0.001 0.000 0.276 65 Q C 1.079 177.102 176.000 0.039 0.000 1.022 65 Q CA 0.465 56.288 55.803 0.034 0.000 0.898 65 Q CB 1.262 30.018 28.738 0.029 0.000 1.246 65 Q HN 0.918 nan 8.270 nan 0.000 0.410 66 S N 1.260 116.982 115.700 0.038 0.000 2.425 66 S HA -0.096 4.374 4.470 -0.001 0.000 0.225 66 S C 0.528 175.154 174.600 0.043 0.000 1.024 66 S CA 0.390 58.614 58.200 0.040 0.000 0.951 66 S CB -0.055 63.166 63.200 0.035 0.000 0.796 66 S HN 0.707 nan 8.310 nan 0.000 0.498 67 E N 0.953 121.177 120.200 0.040 0.000 2.280 67 E HA 0.563 4.912 4.350 -0.001 0.000 0.264 67 E C 0.506 177.139 176.600 0.054 0.000 1.064 67 E CA -0.611 55.814 56.400 0.042 0.000 0.900 67 E CB 0.940 30.659 29.700 0.031 0.000 1.123 67 E HN 0.509 nan 8.360 nan 0.000 0.418 68 G N 0.440 109.279 108.800 0.064 0.000 2.795 68 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.664 68 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.664 68 G C -0.609 174.389 174.900 0.163 0.000 1.381 68 G CA 0.129 45.283 45.100 0.090 0.000 0.853 68 G HN 0.694 nan 8.290 nan 0.000 0.545 69 Y N 0.527 120.831 120.300 0.007 0.000 2.539 69 Y HA 0.245 4.795 4.550 -0.001 0.000 0.284 69 Y C 2.846 178.773 175.900 0.045 0.000 1.134 69 Y CA 1.589 59.700 58.100 0.018 0.000 1.251 69 Y CB -0.418 38.040 38.460 -0.003 0.000 1.260 69 Y HN 0.784 nan 8.280 nan 0.000 0.528 70 R N 0.969 121.436 120.500 -0.055 0.000 2.191 70 R HA -0.279 4.060 4.340 -0.001 0.000 0.248 70 R C 1.837 178.062 176.300 -0.124 0.000 1.127 70 R CA 2.873 58.890 56.100 -0.138 0.000 0.943 70 R CB -0.368 29.900 30.300 -0.053 0.000 0.891 70 R HN 0.497 nan 8.270 nan 0.000 0.439 71 E N -0.505 119.660 120.200 -0.060 0.000 2.152 71 E HA -0.094 4.256 4.350 -0.001 0.000 0.192 71 E C 2.107 178.684 176.600 -0.039 0.000 0.983 71 E CA 1.261 57.636 56.400 -0.042 0.000 0.818 71 E CB 0.047 29.742 29.700 -0.008 0.000 0.758 71 E HN 0.370 nan 8.360 nan 0.000 0.467 72 S N 0.090 115.772 115.700 -0.029 0.000 2.402 72 S HA -0.161 4.308 4.470 -0.001 0.000 0.229 72 S C 1.774 176.345 174.600 -0.048 0.000 1.021 72 S CA 0.695 58.899 58.200 0.007 0.000 0.974 72 S CB -0.289 62.972 63.200 0.102 0.000 0.800 72 S HN 0.397 nan 8.310 nan 0.000 0.484 73 H N 1.474 120.326 119.070 -0.364 0.000 2.321 73 H HA -0.026 4.529 4.556 -0.001 0.000 0.300 73 H C 2.294 177.587 175.328 -0.059 0.000 1.087 73 H CA 1.532 57.361 56.048 -0.365 0.000 1.319 73 H CB -0.293 29.038 29.762 -0.719 0.000 1.379 73 H HN 0.394 nan 8.280 nan 0.000 0.501 74 A N 1.255 124.019 122.820 -0.093 0.000 1.908 74 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 74 A C 2.532 180.067 177.584 -0.082 0.000 1.181 74 A CA 1.551 53.508 52.037 -0.133 0.000 0.627 74 A CB -0.865 18.036 19.000 -0.165 0.000 0.818 74 A HN 0.444 nan 8.150 nan 0.000 0.445 75 L N -1.837 119.358 121.223 -0.046 0.000 2.056 75 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 75 L C 2.298 179.141 176.870 -0.045 0.000 1.078 75 L CA 2.285 57.109 54.840 -0.026 0.000 0.749 75 L CB -0.822 41.235 42.059 -0.003 0.000 0.901 75 L HN 0.505 nan 8.230 nan 0.000 0.433 76 Y N -0.499 119.700 120.300 -0.168 0.000 2.128 76 Y HA -0.310 4.239 4.550 -0.001 0.000 0.284 76 Y C 2.716 178.434 175.900 -0.304 0.000 1.154 76 Y CA 2.290 60.249 58.100 -0.235 0.000 1.149 76 Y CB -0.339 37.952 38.460 -0.282 0.000 0.976 76 Y HN 0.350 nan 8.280 nan 0.000 0.505 77 H N -0.797 118.189 119.070 -0.139 0.000 2.389 77 H HA -0.039 4.517 4.556 0.000 0.000 0.299 77 H C 2.300 177.543 175.328 -0.143 0.000 1.081 77 H CA 1.148 57.095 56.048 -0.168 0.000 1.345 77 H CB -0.452 29.208 29.762 -0.171 0.000 1.393 77 H HN 0.513 nan 8.280 nan 0.000 0.520 78 A N 0.403 123.211 122.820 -0.019 0.000 1.930 78 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 78 A C 2.587 180.135 177.584 -0.059 0.000 1.175 78 A CA 1.855 53.891 52.037 -0.001 0.000 0.627 78 A CB -0.728 18.282 19.000 0.017 0.000 0.815 78 A HN 0.339 nan 8.150 nan 0.000 0.443 79 T N 0.131 114.591 114.554 -0.156 0.000 2.746 79 T HA -0.128 4.222 4.350 -0.001 0.000 0.267 79 T C 1.990 176.547 174.700 -0.239 0.000 1.039 79 T CA 1.569 63.544 62.100 -0.209 0.000 1.142 79 T CB -0.251 68.441 68.868 -0.293 0.000 0.866 79 T HN 0.292 nan 8.240 nan 0.000 0.444 80 M N 1.308 120.702 119.600 -0.344 0.000 2.108 80 M HA -0.062 4.417 4.480 -0.001 0.000 0.261 80 M C 2.230 178.477 176.300 -0.088 0.000 1.066 80 M CA 1.520 56.643 55.300 -0.296 0.000 1.107 80 M CB -1.077 31.329 32.600 -0.322 0.000 1.356 80 M HN 0.386 nan 8.290 nan 0.000 0.406 81 E N 0.186 120.402 120.200 0.026 0.000 2.077 81 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 81 E C 2.084 178.754 176.600 0.118 0.000 0.989 81 E CA 1.311 57.803 56.400 0.152 0.000 0.800 81 E CB -0.128 29.646 29.700 0.123 0.000 0.746 81 E HN 0.509 nan 8.360 nan 0.000 0.452 82 A N 1.332 124.178 122.820 0.043 0.000 1.902 82 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 82 A C 2.190 179.795 177.584 0.035 0.000 1.181 82 A CA 0.944 53.010 52.037 0.048 0.000 0.623 82 A CB -0.618 18.395 19.000 0.021 0.000 0.818 82 A HN 0.142 nan 8.150 nan 0.000 0.443 83 L N -1.528 119.672 121.223 -0.039 0.000 2.191 83 L HA -0.217 4.122 4.340 -0.001 0.000 0.212 83 L C 2.417 179.258 176.870 -0.049 0.000 1.103 83 L CA 1.379 56.173 54.840 -0.077 0.000 0.769 83 L CB -0.615 41.344 42.059 -0.166 0.000 0.908 83 L HN 0.533 nan 8.230 nan 0.000 0.438 84 H N -0.808 118.262 119.070 -0.000 0.000 2.353 84 H HA -0.128 4.427 4.556 -0.001 0.000 0.300 84 H C 2.245 177.595 175.328 0.036 0.000 1.090 84 H CA 1.317 57.375 56.048 0.017 0.000 1.327 84 H CB -0.062 29.712 29.762 0.021 0.000 1.383 84 H HN 0.340 nan 8.280 nan 0.000 0.508 85 G N -0.513 108.393 108.800 0.177 0.000 2.422 85 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.218 85 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.218 85 G C 1.719 176.702 174.900 0.138 0.000 1.140 85 G CA 0.937 46.126 45.100 0.148 0.000 0.775 85 G HN 0.251 nan 8.290 nan 0.000 0.545 86 V N 1.438 121.415 119.914 0.104 0.000 2.379 86 V HA -0.116 4.003 4.120 -0.001 0.000 0.245 86 V C 3.228 179.355 176.094 0.055 0.000 1.044 86 V CA 2.363 64.708 62.300 0.074 0.000 1.036 86 V CB -0.492 31.344 31.823 0.022 0.000 0.664 86 V HN 0.623 nan 8.190 nan 0.000 0.453 87 T N -2.807 111.769 114.554 0.036 0.000 3.054 87 T HA 0.012 4.361 4.350 -0.001 0.000 0.259 87 T C 1.008 175.745 174.700 0.061 0.000 1.092 87 T CA -0.013 62.102 62.100 0.025 0.000 1.121 87 T CB -0.208 68.648 68.868 -0.020 0.000 0.912 87 T HN 0.381 nan 8.240 nan 0.000 0.489 88 R N 1.195 121.752 120.500 0.096 0.000 3.127 88 R HA -0.124 4.215 4.340 -0.001 0.000 0.247 88 R C 1.121 177.478 176.300 0.096 0.000 0.896 88 R CA 0.338 56.501 56.100 0.105 0.000 0.624 88 R CB -1.794 28.561 30.300 0.092 0.000 1.154 88 R HN 0.842 nan 8.270 nan 0.000 0.474 89 G N -1.034 107.841 108.800 0.125 0.000 3.131 89 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.198 89 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.198 89 G C -0.673 174.279 174.900 0.085 0.000 1.435 89 G CA -0.204 44.956 45.100 0.101 0.000 1.016 89 G HN 0.230 nan 8.290 nan 0.000 0.499 90 E N 0.620 120.851 120.200 0.051 0.000 2.185 90 E HA 0.467 4.817 4.350 -0.001 0.000 0.261 90 E C -0.337 176.259 176.600 -0.008 0.000 0.879 90 E CA -0.651 55.764 56.400 0.025 0.000 0.756 90 E CB 1.497 31.209 29.700 0.021 0.000 1.152 90 E HN 0.405 nan 8.360 nan 0.000 0.416 91 M N 4.696 124.270 119.600 -0.043 0.000 3.759 91 M HA 0.174 4.653 4.480 -0.001 0.000 0.190 91 M C -1.145 175.125 176.300 -0.050 0.000 1.478 91 M CA 0.308 55.556 55.300 -0.087 0.000 1.691 91 M CB -0.457 32.048 32.600 -0.159 0.000 1.113 91 M HN 0.278 nan 8.290 nan 0.000 0.542 92 L N 0.566 121.771 121.223 -0.031 0.000 2.401 92 L HA 0.476 4.815 4.340 -0.001 0.000 0.266 92 L C -0.191 176.665 176.870 -0.024 0.000 0.991 92 L CA -0.665 54.163 54.840 -0.019 0.000 0.818 92 L CB 2.219 44.274 42.059 -0.006 0.000 1.321 92 L HN 0.421 nan 8.230 nan 0.000 0.413 93 L N 0.894 122.101 121.223 -0.027 0.000 3.405 93 L HA 0.352 4.692 4.340 -0.001 0.000 0.176 93 L C 2.153 179.006 176.870 -0.028 0.000 1.340 93 L CA 0.740 55.559 54.840 -0.036 0.000 0.975 93 L CB -0.631 41.397 42.059 -0.051 0.000 1.509 93 L HN 0.810 nan 8.230 nan 0.000 0.646 94 G N 0.290 109.075 108.800 -0.027 0.000 2.442 94 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.219 94 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.219 94 G C 1.694 176.589 174.900 -0.009 0.000 1.141 94 G CA 1.279 46.367 45.100 -0.019 0.000 0.763 94 G HN 0.478 nan 8.290 nan 0.000 0.554 95 S N -0.121 115.577 115.700 -0.003 0.000 2.469 95 S HA 0.130 4.600 4.470 -0.001 0.000 0.238 95 S C 1.679 176.279 174.600 -0.001 0.000 0.998 95 S CA 0.555 58.756 58.200 0.001 0.000 0.957 95 S CB -0.131 63.073 63.200 0.006 0.000 0.764 95 S HN 0.260 nan 8.310 nan 0.000 0.514 96 L N 0.886 122.106 121.223 -0.005 0.000 2.965 96 L HA 0.428 4.767 4.340 -0.001 0.000 0.254 96 L C 0.147 177.011 176.870 -0.009 0.000 1.220 96 L CA -0.379 54.458 54.840 -0.005 0.000 1.023 96 L CB 0.159 42.216 42.059 -0.003 0.000 1.355 96 L HN 0.222 nan 8.230 nan 0.000 0.545 97 L N 1.554 122.769 121.223 -0.012 0.000 3.717 97 L HA -0.246 4.094 4.340 -0.001 0.000 0.414 97 L C 0.417 177.271 176.870 -0.026 0.000 1.228 97 L CA 1.161 55.991 54.840 -0.016 0.000 0.918 97 L CB -1.036 41.016 42.059 -0.012 0.000 1.865 97 L HN 0.634 nan 8.230 nan 0.000 0.922 98 R N -2.039 118.441 120.500 -0.033 0.000 2.808 98 R HA 0.894 5.233 4.340 -0.001 0.000 0.272 98 R C -0.520 175.747 176.300 -0.056 0.000 0.995 98 R CA -0.317 55.754 56.100 -0.049 0.000 0.917 98 R CB 2.127 32.394 30.300 -0.055 0.000 1.217 98 R HN 0.086 nan 8.270 nan 0.000 0.471 99 T N 0.438 114.950 114.554 -0.070 0.000 2.896 99 T HA 0.560 4.910 4.350 -0.001 0.000 0.297 99 T C -1.084 173.562 174.700 -0.091 0.000 1.108 99 T CA -0.569 61.487 62.100 -0.073 0.000 1.004 99 T CB 1.743 70.573 68.868 -0.064 0.000 1.159 99 T HN 0.625 nan 8.240 nan 0.000 0.499 100 V N 0.519 120.379 119.914 -0.090 0.000 2.864 100 V HA 1.025 5.145 4.120 -0.001 0.000 0.314 100 V C 0.137 176.172 176.094 -0.099 0.000 1.073 100 V CA -0.765 61.473 62.300 -0.104 0.000 0.956 100 V CB 1.699 33.463 31.823 -0.097 0.000 1.023 100 V HN 1.133 nan 8.190 nan 0.000 0.435 101 G N 3.448 112.175 108.800 -0.122 0.000 2.814 101 G HA2 0.663 4.623 3.960 -0.001 0.000 0.300 101 G HA3 0.663 4.623 3.960 -0.001 0.000 0.300 101 G C -1.109 173.704 174.900 -0.144 0.000 1.406 101 G CA -0.533 44.499 45.100 -0.114 0.000 1.041 101 G HN 0.754 nan 8.290 nan 0.000 0.532 102 L N 1.223 122.393 121.223 -0.089 0.000 2.341 102 L HA 0.703 5.043 4.340 -0.001 0.000 0.267 102 L C 0.131 176.992 176.870 -0.016 0.000 1.009 102 L CA -1.208 53.588 54.840 -0.075 0.000 0.819 102 L CB 2.816 44.867 42.059 -0.013 0.000 1.323 102 L HN 0.449 nan 8.230 nan 0.000 0.425 103 R N 1.569 122.053 120.500 -0.026 0.000 2.562 103 R HA 0.689 5.028 4.340 -0.001 0.000 0.298 103 R C -1.550 174.785 176.300 0.057 0.000 0.961 103 R CA -0.446 55.626 56.100 -0.047 0.000 0.881 103 R CB 1.466 31.744 30.300 -0.037 0.000 1.159 103 R HN 0.488 nan 8.270 nan 0.000 0.450 104 F N 1.124 121.067 119.950 -0.011 0.000 2.588 104 F HA 0.904 5.430 4.527 -0.001 0.000 0.314 104 F C -1.429 174.373 175.800 0.003 0.000 1.069 104 F CA -1.216 56.782 58.000 -0.003 0.000 0.931 104 F CB 1.846 40.838 39.000 -0.013 0.000 1.260 104 F HN 0.552 nan 8.300 nan 0.000 0.465 105 A N 1.683 124.657 122.820 0.257 0.000 2.422 105 A HA 0.809 5.128 4.320 -0.001 0.000 0.302 105 A C -1.931 175.767 177.584 0.190 0.000 1.041 105 A CA -0.858 51.269 52.037 0.149 0.000 0.708 105 A CB 1.746 20.776 19.000 0.049 0.000 1.257 105 A HN 0.899 nan 8.150 nan 0.000 0.414 106 V N 2.848 122.864 119.914 0.169 0.000 2.443 106 V HA 0.497 4.617 4.120 -0.001 0.000 0.293 106 V C -1.013 175.144 176.094 0.105 0.000 1.021 106 V CA -0.340 62.042 62.300 0.136 0.000 0.848 106 V CB 1.159 33.072 31.823 0.149 0.000 0.998 106 V HN 0.752 nan 8.190 nan 0.000 0.424 107 L N 4.822 126.099 121.223 0.090 0.000 2.346 107 L HA 0.712 5.051 4.340 -0.001 0.000 0.276 107 L C -0.106 176.896 176.870 0.220 0.000 1.006 107 L CA -0.250 54.655 54.840 0.107 0.000 0.817 107 L CB 1.835 43.860 42.059 -0.057 0.000 1.272 107 L HN 0.682 nan 8.230 nan 0.000 0.421 108 R N 1.960 122.661 120.500 0.333 0.000 2.532 108 R HA 0.820 5.159 4.340 -0.001 0.000 0.297 108 R C -0.810 175.758 176.300 0.447 0.000 0.984 108 R CA -0.267 56.041 56.100 0.347 0.000 0.884 108 R CB 1.696 32.120 30.300 0.207 0.000 1.182 108 R HN 0.796 nan 8.270 nan 0.000 0.442 109 G N 1.848 110.896 108.800 0.414 0.000 2.320 109 G HA2 0.047 4.007 3.960 -0.001 0.000 0.296 109 G HA3 0.047 4.007 3.960 -0.001 0.000 0.296 109 G C -1.947 173.036 174.900 0.138 0.000 1.306 109 G CA -0.853 44.269 45.100 0.036 0.000 0.836 109 G HN 0.486 nan 8.290 nan 0.000 0.517 110 N N 1.163 119.803 118.700 -0.101 0.000 2.439 110 N HA 0.461 5.201 4.740 -0.001 0.000 0.249 110 N C -1.478 174.039 175.510 0.011 0.000 1.003 110 N CA -2.267 50.848 53.050 0.109 0.000 0.942 110 N CB 2.082 40.616 38.487 0.079 0.000 1.115 110 N HN 0.187 nan 8.380 nan 0.000 0.505 111 P HA 0.070 nan 4.420 nan 0.000 0.255 111 P C -0.595 176.499 177.300 -0.343 0.000 1.248 111 P CA 0.249 63.293 63.100 -0.093 0.000 0.807 111 P CB 0.099 31.674 31.700 -0.207 0.000 1.150 112 Y N 0.258 120.539 120.300 -0.031 0.000 2.403 112 Y HA 0.240 4.791 4.550 0.002 0.000 0.323 112 Y C 2.052 177.987 175.900 0.059 0.000 1.226 112 Y CA -0.515 57.580 58.100 -0.009 0.000 1.235 112 Y CB 0.783 39.206 38.460 -0.061 0.000 1.248 112 Y HN -0.224 nan 8.280 nan 0.000 0.489 113 E N 0.102 120.455 120.200 0.254 0.000 2.150 113 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 113 E C 0.301 176.995 176.600 0.156 0.000 0.985 113 E CA 0.810 57.351 56.400 0.234 0.000 0.814 113 E CB 0.121 29.926 29.700 0.175 0.000 0.752 113 E HN 0.318 nan 8.360 nan 0.000 0.466 114 S N -0.066 115.727 115.700 0.154 0.000 2.465 114 S HA 0.200 4.670 4.470 -0.001 0.000 0.279 114 S C 0.925 175.585 174.600 0.099 0.000 1.201 114 S CA 0.331 58.590 58.200 0.099 0.000 1.053 114 S CB 1.202 64.441 63.200 0.066 0.000 0.953 114 S HN 0.306 nan 8.310 nan 0.000 0.488 115 E N 3.959 124.197 120.200 0.063 0.000 2.268 115 E HA 0.022 4.371 4.350 -0.001 0.000 0.195 115 E C 2.056 178.693 176.600 0.061 0.000 0.995 115 E CA 1.359 57.790 56.400 0.051 0.000 0.836 115 E CB -0.878 28.835 29.700 0.022 0.000 0.763 115 E HN 0.994 nan 8.360 nan 0.000 0.491 116 A N 0.936 123.787 122.820 0.052 0.000 2.125 116 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 116 A C 2.017 179.641 177.584 0.067 0.000 1.156 116 A CA 1.405 53.469 52.037 0.044 0.000 0.671 116 A CB -0.095 18.920 19.000 0.026 0.000 0.794 116 A HN 0.400 nan 8.150 nan 0.000 0.459 117 E N -0.413 119.848 120.200 0.102 0.000 2.204 117 E HA 0.118 4.468 4.350 -0.001 0.000 0.194 117 E C 1.468 178.242 176.600 0.290 0.000 0.989 117 E CA 0.723 57.230 56.400 0.178 0.000 0.824 117 E CB -0.706 29.083 29.700 0.148 0.000 0.756 117 E HN 0.729 nan 8.360 nan 0.000 0.477 118 G N 1.551 110.481 108.800 0.217 0.000 2.645 118 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.246 118 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.246 118 G C -0.648 174.432 174.900 0.299 0.000 1.322 118 G CA -0.066 45.143 45.100 0.181 0.000 0.898 118 G HN 0.167 nan 8.290 nan 0.000 0.573 119 D N -0.185 120.324 120.400 0.183 0.000 2.345 119 D HA 0.576 5.215 4.640 -0.001 0.000 0.247 119 D C -0.088 176.337 176.300 0.209 0.000 1.108 119 D CA 0.494 54.627 54.000 0.222 0.000 0.894 119 D CB 0.620 41.484 40.800 0.107 0.000 1.203 119 D HN 0.436 nan 8.370 nan 0.000 0.430 120 W N 1.019 122.427 121.300 0.179 0.000 2.975 120 W HA 0.619 5.276 4.660 -0.004 0.000 0.342 120 W C -0.451 176.176 176.519 0.180 0.000 1.168 120 W CA -0.767 56.699 57.345 0.202 0.000 1.141 120 W CB 1.214 30.835 29.460 0.269 0.000 1.445 120 W HN 0.094 nan 8.180 nan 0.000 0.560 121 I N 1.567 122.351 120.570 0.356 0.000 2.769 121 I HA 0.781 4.950 4.170 -0.001 0.000 0.298 121 I C -1.179 175.068 176.117 0.217 0.000 1.128 121 I CA -0.958 60.486 61.300 0.241 0.000 1.031 121 I CB 1.611 39.688 38.000 0.129 0.000 1.235 121 I HN 0.491 nan 8.210 nan 0.000 0.423 122 A N 6.542 129.459 122.820 0.162 0.000 2.356 122 A HA 0.750 5.070 4.320 -0.001 0.000 0.310 122 A C -1.616 176.019 177.584 0.085 0.000 1.075 122 A CA -0.462 51.644 52.037 0.116 0.000 0.746 122 A CB 1.664 20.710 19.000 0.077 0.000 1.221 122 A HN 0.397 nan 8.150 nan 0.000 0.443 123 V N 2.273 122.231 119.914 0.073 0.000 2.384 123 V HA 0.580 4.699 4.120 -0.001 0.000 0.287 123 V C 0.035 176.174 176.094 0.075 0.000 1.020 123 V CA -0.244 62.093 62.300 0.062 0.000 0.850 123 V CB 1.494 33.323 31.823 0.011 0.000 0.987 123 V HN 0.893 nan 8.190 nan 0.000 0.436 124 S N 5.924 121.686 115.700 0.103 0.000 2.513 124 S HA 0.821 5.291 4.470 -0.001 0.000 0.299 124 S C -0.749 173.942 174.600 0.152 0.000 1.087 124 S CA -0.587 57.686 58.200 0.122 0.000 1.012 124 S CB 1.561 64.826 63.200 0.109 0.000 1.044 124 S HN 0.515 nan 8.310 nan 0.000 0.485 125 L N 3.090 124.403 121.223 0.151 0.000 2.408 125 L HA 0.673 5.012 4.340 -0.001 0.000 0.268 125 L C -1.412 175.516 176.870 0.097 0.000 0.986 125 L CA -0.906 54.010 54.840 0.126 0.000 0.820 125 L CB 1.667 43.771 42.059 0.075 0.000 1.303 125 L HN 0.729 nan 8.230 nan 0.000 0.411 126 Y N 1.510 121.720 120.300 -0.151 0.000 2.482 126 Y HA 0.789 5.339 4.550 -0.001 0.000 0.334 126 Y C -0.294 175.427 175.900 -0.297 0.000 1.091 126 Y CA -0.118 57.727 58.100 -0.426 0.000 1.027 126 Y CB 2.189 40.310 38.460 -0.565 0.000 1.306 126 Y HN 0.708 nan 8.280 nan 0.000 0.446 127 G N 1.979 109.971 108.800 -1.347 0.000 2.512 127 G HA2 0.427 4.386 3.960 -0.001 0.000 0.181 127 G HA3 0.427 4.386 3.960 -0.001 0.000 0.181 127 G C -1.111 173.376 174.900 -0.689 0.000 1.173 127 G CA -0.167 44.342 45.100 -0.986 0.000 0.988 127 G HN 1.085 nan 8.290 nan 0.000 0.485 128 T N -1.730 112.596 114.554 -0.380 0.000 2.924 128 T HA 0.789 5.139 4.350 -0.001 0.000 0.291 128 T C -0.781 173.794 174.700 -0.208 0.000 1.045 128 T CA -0.597 61.351 62.100 -0.253 0.000 1.015 128 T CB 2.248 71.001 68.868 -0.192 0.000 1.103 128 T HN 1.241 nan 8.240 nan 0.000 0.496 129 I N 0.400 120.831 120.570 -0.231 0.000 2.619 129 I HA 0.717 4.887 4.170 -0.001 0.000 0.292 129 I C -0.175 175.762 176.117 -0.300 0.000 1.100 129 I CA -0.154 61.010 61.300 -0.227 0.000 1.043 129 I CB 1.497 39.382 38.000 -0.193 0.000 1.239 129 I HN 1.188 nan 8.210 nan 0.000 0.420 130 G N 4.243 112.924 108.800 -0.200 0.000 2.427 130 G HA2 0.593 4.553 3.960 -0.001 0.000 0.306 130 G HA3 0.593 4.553 3.960 -0.001 0.000 0.306 130 G C -1.534 173.305 174.900 -0.102 0.000 1.280 130 G CA -0.177 44.820 45.100 -0.172 0.000 0.837 130 G HN 0.866 nan 8.290 nan 0.000 0.482 131 A N -0.024 122.752 122.820 -0.073 0.000 2.406 131 A HA 0.644 4.963 4.320 -0.001 0.000 0.243 131 A C -0.931 176.624 177.584 -0.047 0.000 1.082 131 A CA -0.269 51.739 52.037 -0.049 0.000 0.786 131 A CB 0.143 19.123 19.000 -0.033 0.000 1.029 131 A HN 0.337 nan 8.150 nan 0.000 0.495 132 P HA -0.079 nan 4.420 nan 0.000 0.216 132 P C 0.070 177.351 177.300 -0.032 0.000 1.150 132 P CA 0.920 64.000 63.100 -0.034 0.000 0.837 132 P CB -0.078 31.606 31.700 -0.026 0.000 0.786 133 I N 0.467 121.021 120.570 -0.027 0.000 2.533 133 I HA 0.002 4.171 4.170 -0.001 0.000 0.284 133 I C 0.942 177.042 176.117 -0.027 0.000 1.109 133 I CA -0.429 60.857 61.300 -0.023 0.000 1.412 133 I CB 0.309 38.299 38.000 -0.017 0.000 1.396 133 I HN -0.147 nan 8.210 nan 0.000 0.543 134 K N 4.807 125.191 120.400 -0.026 0.000 2.401 134 K HA 0.246 4.565 4.320 -0.001 0.000 0.278 134 K C 0.939 177.526 176.600 -0.023 0.000 1.018 134 K CA 0.629 56.899 56.287 -0.029 0.000 0.981 134 K CB 0.880 33.364 32.500 -0.027 0.000 0.933 134 K HN 1.002 nan 8.250 nan 0.000 0.477 135 G N 1.704 110.490 108.800 -0.024 0.000 2.339 135 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.209 135 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.209 135 G C 0.063 174.956 174.900 -0.012 0.000 1.015 135 G CA -0.509 44.582 45.100 -0.015 0.000 0.635 135 G HN 0.441 nan 8.290 nan 0.000 0.499 136 L N 2.814 124.026 121.223 -0.019 0.000 2.422 136 L HA 0.544 4.883 4.340 -0.001 0.000 0.256 136 L C 0.474 177.319 176.870 -0.042 0.000 1.202 136 L CA 0.021 54.850 54.840 -0.018 0.000 1.119 136 L CB -0.136 41.913 42.059 -0.017 0.000 1.383 136 L HN 0.614 nan 8.230 nan 0.000 0.411 137 E N 1.028 121.204 120.200 -0.039 0.000 2.429 137 E HA 0.465 4.814 4.350 -0.001 0.000 0.280 137 E C -1.586 174.995 176.600 -0.033 0.000 1.068 137 E CA -0.881 55.456 56.400 -0.105 0.000 0.837 137 E CB 1.849 31.477 29.700 -0.119 0.000 1.357 137 E HN 0.391 nan 8.360 nan 0.000 0.455 138 H N -1.392 117.669 119.070 -0.015 0.000 2.943 138 H HA 0.545 5.100 4.556 -0.001 0.000 0.323 138 H C -0.896 174.422 175.328 -0.016 0.000 1.296 138 H CA -0.974 55.074 56.048 0.001 0.000 1.155 138 H CB 0.627 30.403 29.762 0.023 0.000 1.882 138 H HN 0.500 nan 8.280 nan 0.000 0.553 139 E N -0.281 120.091 120.200 0.287 0.000 2.392 139 E HA 0.392 4.742 4.350 -0.001 0.000 0.259 139 E C -0.515 176.241 176.600 0.260 0.000 1.108 139 E CA -0.123 56.372 56.400 0.159 0.000 0.916 139 E CB 0.860 30.723 29.700 0.272 0.000 0.989 139 E HN 0.561 nan 8.360 nan 0.000 0.432 140 T N 1.034 115.618 114.554 0.051 0.000 2.923 140 T HA 0.584 4.934 4.350 -0.001 0.000 0.311 140 T C -1.855 172.898 174.700 0.089 0.000 1.183 140 T CA -0.574 61.609 62.100 0.138 0.000 1.020 140 T CB 0.438 69.319 68.868 0.021 0.000 1.165 140 T HN 0.311 nan 8.240 nan 0.000 0.482 141 F N 0.859 120.891 119.950 0.136 0.000 2.626 141 F HA 0.802 5.329 4.527 -0.001 0.000 0.311 141 F C 0.557 176.417 175.800 0.100 0.000 1.088 141 F CA -0.386 57.709 58.000 0.159 0.000 0.949 141 F CB 2.858 41.953 39.000 0.159 0.000 1.322 141 F HN 0.840 nan 8.300 nan 0.000 0.461 142 G N 0.760 109.755 108.800 0.326 0.000 2.752 142 G HA2 0.564 4.523 3.960 -0.001 0.000 0.298 142 G HA3 0.564 4.523 3.960 -0.001 0.000 0.298 142 G C -2.595 172.404 174.900 0.164 0.000 1.434 142 G CA -0.630 44.587 45.100 0.196 0.000 1.004 142 G HN 0.540 nan 8.290 nan 0.000 0.560 143 V N 0.737 120.727 119.914 0.127 0.000 2.623 143 V HA 0.871 4.991 4.120 -0.001 0.000 0.304 143 V C 0.462 176.608 176.094 0.087 0.000 1.054 143 V CA -0.206 62.154 62.300 0.101 0.000 0.882 143 V CB 1.923 33.797 31.823 0.085 0.000 1.002 143 V HN 1.226 nan 8.190 nan 0.000 0.424 144 G N 4.416 113.264 108.800 0.080 0.000 2.513 144 G HA2 0.815 4.774 3.960 -0.001 0.000 0.317 144 G HA3 0.815 4.774 3.960 -0.001 0.000 0.317 144 G C -1.228 173.735 174.900 0.106 0.000 1.277 144 G CA -0.497 44.655 45.100 0.086 0.000 0.955 144 G HN 0.579 nan 8.290 nan 0.000 0.484 145 I N 1.827 122.483 120.570 0.144 0.000 2.545 145 I HA 0.439 4.609 4.170 -0.001 0.000 0.292 145 I C -0.835 175.452 176.117 0.282 0.000 1.040 145 I CA -0.920 60.511 61.300 0.218 0.000 1.068 145 I CB 2.645 40.779 38.000 0.223 0.000 1.251 145 I HN 0.374 nan 8.210 nan 0.000 0.424 146 N N 3.150 122.035 118.700 0.308 0.000 2.494 146 N HA 0.324 5.064 4.740 -0.001 0.000 0.270 146 N C -1.224 174.274 175.510 -0.020 0.000 1.285 146 N CA -0.645 52.502 53.050 0.163 0.000 0.812 146 N CB 1.647 40.120 38.487 -0.024 0.000 1.557 146 N HN 0.537 nan 8.380 nan 0.000 0.487 147 H N 1.108 119.837 119.070 -0.569 0.000 2.511 147 H HA 0.644 5.201 4.556 0.002 0.000 0.346 147 H C -0.295 174.737 175.328 -0.492 0.000 1.128 147 H CA -0.265 55.078 56.048 -1.175 0.000 1.342 147 H CB 1.556 30.399 29.762 -1.532 0.000 1.470 147 H HN 0.568 nan 8.280 nan 0.000 0.546 148 I N 0.000 120.334 120.570 -0.394 0.000 2.984 148 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 148 I CA 0.000 61.171 61.300 -0.215 0.000 1.566 148 I CB 0.000 37.932 38.000 -0.113 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494