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 3ae6_1_C DATA FIRST_RESID 6 DATA SEQUENCE TTAKEEMERF WNKNLGSNRP LSPHITIYRW SLPMAMSICH RGTGIALSAG DATA SEQUENCE VSLFGLSALL LPGNFESHLE LVKSLCLGPT LIYTAKFGIV FPLMYHTWNG DATA SEQUENCE IRHLIWDLGK GLTIPQLTQS GVVVLILTVL SSVGLAAM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.704 174.700 0.007 0.000 1.109 6 T CA 0.000 62.105 62.100 0.009 0.000 1.349 6 T CB 0.000 68.873 68.868 0.008 0.000 0.612 7 T N 2.122 116.682 114.554 0.010 0.000 2.849 7 T HA 0.759 5.108 4.350 -0.001 0.000 0.276 7 T C 1.898 176.602 174.700 0.007 0.000 0.971 7 T CA -0.021 62.084 62.100 0.008 0.000 0.949 7 T CB 0.964 69.838 68.868 0.011 0.000 1.093 7 T HN 0.904 nan 8.240 nan 0.000 0.545 8 A N 0.190 123.013 122.820 0.004 0.000 1.898 8 A HA 0.036 4.355 4.320 -0.001 0.000 0.216 8 A C 2.328 179.917 177.584 0.009 0.000 1.181 8 A CA 1.573 53.610 52.037 -0.001 0.000 0.620 8 A CB -0.885 18.112 19.000 -0.005 0.000 0.819 8 A HN 0.925 nan 8.150 nan 0.000 0.442 9 K N -0.203 120.208 120.400 0.019 0.000 2.148 9 K HA -0.126 4.193 4.320 -0.001 0.000 0.204 9 K C 1.800 178.430 176.600 0.049 0.000 1.050 9 K CA 1.372 57.680 56.287 0.035 0.000 0.942 9 K CB -0.120 32.399 32.500 0.031 0.000 0.724 9 K HN 0.616 nan 8.250 nan 0.000 0.446 10 E N 0.468 120.692 120.200 0.039 0.000 2.106 10 E HA -0.170 4.179 4.350 -0.001 0.000 0.192 10 E C 1.819 178.451 176.600 0.054 0.000 0.984 10 E CA 1.067 57.494 56.400 0.045 0.000 0.806 10 E CB 0.116 29.835 29.700 0.032 0.000 0.750 10 E HN 0.371 nan 8.360 nan 0.000 0.458 11 E N 0.235 120.457 120.200 0.037 0.000 2.110 11 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 11 E C 2.081 178.712 176.600 0.052 0.000 0.988 11 E CA 1.055 57.474 56.400 0.032 0.000 0.804 11 E CB -0.016 29.683 29.700 -0.001 0.000 0.745 11 E HN 0.294 nan 8.360 nan 0.000 0.458 12 M N 0.302 119.935 119.600 0.054 0.000 2.132 12 M HA -0.126 4.354 4.480 -0.001 0.000 0.263 12 M C 2.331 178.790 176.300 0.265 0.000 1.065 12 M CA 1.080 56.433 55.300 0.088 0.000 1.122 12 M CB -0.139 32.533 32.600 0.121 0.000 1.365 12 M HN -0.029 nan 8.290 nan 0.000 0.411 13 E N 1.017 121.359 120.200 0.236 0.000 2.110 13 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 13 E C 1.975 178.708 176.600 0.222 0.000 0.988 13 E CA 1.312 57.867 56.400 0.259 0.000 0.804 13 E CB 0.049 29.841 29.700 0.154 0.000 0.745 13 E HN 0.483 nan 8.360 nan 0.000 0.458 14 R N -0.842 119.748 120.500 0.150 0.000 2.193 14 R HA -0.042 4.298 4.340 -0.001 0.000 0.213 14 R C 2.249 178.598 176.300 0.082 0.000 1.055 14 R CA 0.645 56.805 56.100 0.100 0.000 0.995 14 R CB -0.287 30.052 30.300 0.066 0.000 0.893 14 R HN 0.147 nan 8.270 nan 0.000 0.459 15 F N 0.033 119.933 119.950 -0.084 0.000 2.102 15 F HA -0.203 4.324 4.527 -0.001 0.000 0.298 15 F C 1.354 177.016 175.800 -0.230 0.000 1.105 15 F CA 1.454 59.314 58.000 -0.234 0.000 1.239 15 F CB -0.204 38.539 39.000 -0.429 0.000 0.991 15 F HN -0.039 nan 8.300 nan 0.000 0.474 16 W N 1.036 122.377 121.300 0.068 0.000 2.467 16 W HA -0.053 4.607 4.660 -0.000 0.000 0.275 16 W C 2.344 178.805 176.519 -0.097 0.000 1.239 16 W CA 1.098 58.414 57.345 -0.049 0.000 1.266 16 W CB -0.707 28.814 29.460 0.103 0.000 1.112 16 W HN 0.040 nan 8.180 nan 0.000 0.576 17 N N 0.615 119.398 118.700 0.137 0.000 2.106 17 N HA -0.187 4.553 4.740 -0.001 0.000 0.188 17 N C 1.785 177.291 175.510 -0.006 0.000 1.029 17 N CA 1.216 54.307 53.050 0.067 0.000 0.848 17 N CB -0.263 38.262 38.487 0.064 0.000 1.007 17 N HN 0.152 nan 8.380 nan 0.000 0.423 18 K N 1.016 121.376 120.400 -0.067 0.000 2.103 18 K HA -0.046 4.274 4.320 -0.001 0.000 0.204 18 K C 1.448 177.972 176.600 -0.127 0.000 1.052 18 K CA 1.082 57.313 56.287 -0.093 0.000 0.945 18 K CB 0.186 32.621 32.500 -0.108 0.000 0.722 18 K HN 0.077 nan 8.250 nan 0.000 0.443 19 N N 0.757 119.325 118.700 -0.220 0.000 2.207 19 N HA -0.063 4.677 4.740 -0.001 0.000 0.182 19 N C 1.788 177.248 175.510 -0.083 0.000 1.020 19 N CA 0.923 53.839 53.050 -0.222 0.000 0.858 19 N CB -0.073 38.137 38.487 -0.462 0.000 0.991 19 N HN 0.172 nan 8.380 nan 0.000 0.427 20 L N -0.140 121.073 121.223 -0.016 0.000 2.217 20 L HA 0.056 4.396 4.340 -0.001 0.000 0.211 20 L C 1.561 178.439 176.870 0.013 0.000 1.107 20 L CA 0.730 55.591 54.840 0.036 0.000 0.783 20 L CB -0.303 41.807 42.059 0.085 0.000 0.919 20 L HN 0.129 nan 8.230 nan 0.000 0.442 21 G N -0.498 108.301 108.800 -0.001 0.000 3.782 21 G HA2 0.260 4.219 3.960 -0.001 0.000 0.288 21 G HA3 0.260 4.219 3.960 -0.001 0.000 0.288 21 G C 0.177 175.069 174.900 -0.014 0.000 1.300 21 G CA 0.343 45.441 45.100 -0.004 0.000 1.261 21 G HN 0.335 nan 8.290 nan 0.000 0.591 22 S N -0.930 114.759 115.700 -0.018 0.000 2.794 22 S HA 0.364 4.834 4.470 -0.001 0.000 0.299 22 S C 0.371 174.963 174.600 -0.014 0.000 1.179 22 S CA -0.804 57.383 58.200 -0.022 0.000 0.838 22 S CB 1.281 64.457 63.200 -0.040 0.000 1.206 22 S HN 0.141 nan 8.310 nan 0.000 0.523 23 N N -0.237 118.454 118.700 -0.014 0.000 2.251 23 N HA 0.102 4.842 4.740 -0.001 0.000 0.217 23 N C -0.408 175.096 175.510 -0.010 0.000 1.124 23 N CA -0.432 52.613 53.050 -0.008 0.000 0.843 23 N CB -0.027 38.456 38.487 -0.006 0.000 1.024 23 N HN 0.416 nan 8.380 nan 0.000 0.501 24 R N 2.276 122.765 120.500 -0.017 0.000 2.401 24 R HA 0.227 4.567 4.340 -0.001 0.000 0.299 24 R C -1.828 174.469 176.300 -0.004 0.000 1.064 24 R CA -0.888 55.201 56.100 -0.018 0.000 1.000 24 R CB 0.277 30.553 30.300 -0.040 0.000 0.973 24 R HN 0.253 nan 8.270 nan 0.000 0.438 25 P HA 0.167 nan 4.420 nan 0.000 0.282 25 P C -0.643 176.672 177.300 0.026 0.000 1.259 25 P CA -0.585 62.523 63.100 0.013 0.000 0.826 25 P CB 0.883 32.587 31.700 0.006 0.000 1.064 26 L N 1.489 122.738 121.223 0.044 0.000 2.319 26 L HA 0.125 4.464 4.340 -0.001 0.000 0.280 26 L C 0.942 177.837 176.870 0.041 0.000 1.099 26 L CA -0.331 54.553 54.840 0.073 0.000 0.828 26 L CB 0.577 42.715 42.059 0.131 0.000 1.150 26 L HN 0.516 nan 8.230 nan 0.000 0.442 27 S N 5.006 120.736 115.700 0.049 0.000 2.537 27 S HA 0.193 4.662 4.470 -0.001 0.000 0.286 27 S C -2.191 172.397 174.600 -0.020 0.000 1.299 27 S CA -1.354 56.859 58.200 0.022 0.000 1.067 27 S CB 0.041 63.265 63.200 0.039 0.000 0.864 27 S HN 0.394 nan 8.310 nan 0.000 0.494 28 P HA 0.038 nan 4.420 nan 0.000 0.262 28 P C 0.479 177.693 177.300 -0.144 0.000 1.182 28 P CA 0.143 63.118 63.100 -0.208 0.000 0.761 28 P CB 0.296 31.930 31.700 -0.111 0.000 0.795 29 H N 3.449 122.527 119.070 0.012 0.000 2.398 29 H HA 0.107 4.663 4.556 -0.001 0.000 0.279 29 H C 1.833 177.149 175.328 -0.021 0.000 1.114 29 H CA 0.189 56.229 56.048 -0.014 0.000 1.609 29 H CB -0.365 29.374 29.762 -0.039 0.000 1.460 29 H HN 0.342 nan 8.280 nan 0.000 0.608 30 I N 0.956 121.665 120.570 0.232 0.000 2.546 30 I HA -0.047 4.122 4.170 -0.001 0.000 0.255 30 I C 1.686 177.822 176.117 0.032 0.000 1.163 30 I CA 1.351 62.712 61.300 0.101 0.000 1.457 30 I CB -0.610 37.494 38.000 0.172 0.000 1.092 30 I HN 0.045 nan 8.210 nan 0.000 0.434 31 T N 2.494 117.041 114.554 -0.011 0.000 2.881 31 T HA -0.054 4.296 4.350 -0.001 0.000 0.270 31 T C 1.633 176.338 174.700 0.009 0.000 1.068 31 T CA 2.215 64.310 62.100 -0.009 0.000 1.131 31 T CB -0.329 68.499 68.868 -0.066 0.000 0.871 31 T HN 0.693 nan 8.240 nan 0.000 0.479 32 I N -4.359 116.214 120.570 0.005 0.000 4.624 32 I HA 0.426 4.596 4.170 -0.001 0.000 0.327 32 I C 0.452 176.564 176.117 -0.008 0.000 1.295 32 I CA -0.942 60.362 61.300 0.007 0.000 1.267 32 I CB -0.282 37.721 38.000 0.006 0.000 1.249 32 I HN -0.098 nan 8.210 nan 0.000 0.440 33 Y N 3.636 123.853 120.300 -0.139 0.000 2.480 33 Y HA 0.302 4.851 4.550 -0.001 0.000 0.338 33 Y C 1.145 176.876 175.900 -0.281 0.000 1.220 33 Y CA -0.213 57.777 58.100 -0.183 0.000 1.430 33 Y CB 0.472 38.814 38.460 -0.196 0.000 1.311 33 Y HN 0.184 nan 8.280 nan 0.000 0.575 34 R N 3.903 124.046 120.500 -0.596 0.000 2.594 34 R HA 0.124 4.464 4.340 -0.001 0.000 0.272 34 R C -1.423 174.744 176.300 -0.221 0.000 1.074 34 R CA -0.253 55.643 56.100 -0.340 0.000 1.105 34 R CB 0.425 30.537 30.300 -0.313 0.000 1.008 34 R HN 0.727 nan 8.270 nan 0.000 0.472 35 W N 2.682 124.005 121.300 0.038 0.000 2.315 35 W HA 0.275 4.935 4.660 -0.000 0.000 0.316 35 W C -0.109 176.450 176.519 0.067 0.000 1.211 35 W CA -0.167 57.227 57.345 0.081 0.000 1.201 35 W CB 1.523 31.023 29.460 0.068 0.000 1.184 35 W HN 0.584 nan 8.180 nan 0.000 0.544 36 S N 2.687 118.604 115.700 0.361 0.000 2.548 36 S HA 0.312 4.782 4.470 -0.001 0.000 0.286 36 S C 0.051 174.799 174.600 0.245 0.000 1.098 36 S CA -0.926 57.416 58.200 0.237 0.000 0.930 36 S CB 1.795 65.094 63.200 0.166 0.000 1.070 36 S HN 0.551 nan 8.310 nan 0.000 0.480 37 L N 2.139 123.472 121.223 0.183 0.000 2.013 37 L HA 0.101 4.440 4.340 -0.001 0.000 0.212 37 L C -1.145 175.839 176.870 0.190 0.000 1.073 37 L CA 2.055 56.998 54.840 0.172 0.000 0.753 37 L CB -1.434 40.705 42.059 0.134 0.000 0.890 37 L HN 0.547 nan 8.230 nan 0.000 0.432 38 P HA -0.197 nan 4.420 nan 0.000 0.216 38 P C 1.991 179.412 177.300 0.201 0.000 1.150 38 P CA 1.656 64.864 63.100 0.181 0.000 0.837 38 P CB -0.179 31.587 31.700 0.110 0.000 0.786 39 M N -1.226 118.493 119.600 0.198 0.000 2.288 39 M HA -0.020 4.459 4.480 -0.001 0.000 0.266 39 M C 1.851 178.321 176.300 0.284 0.000 1.072 39 M CA 1.455 56.883 55.300 0.214 0.000 1.132 39 M CB -0.327 32.388 32.600 0.192 0.000 1.386 39 M HN -0.116 nan 8.290 nan 0.000 0.432 40 A N 0.375 123.384 122.820 0.315 0.000 1.930 40 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 40 A C 1.946 179.675 177.584 0.242 0.000 1.175 40 A CA 1.339 53.545 52.037 0.282 0.000 0.627 40 A CB -0.567 18.559 19.000 0.209 0.000 0.815 40 A HN 0.571 nan 8.150 nan 0.000 0.443 41 M N -0.880 118.884 119.600 0.274 0.000 2.476 41 M HA -0.048 4.432 4.480 -0.001 0.000 0.262 41 M C 2.303 178.831 176.300 0.380 0.000 1.079 41 M CA 1.104 56.619 55.300 0.359 0.000 1.104 41 M CB -0.059 32.735 32.600 0.323 0.000 1.409 41 M HN 0.519 nan 8.290 nan 0.000 0.467 42 S N 1.019 116.908 115.700 0.314 0.000 2.362 42 S HA -0.012 4.457 4.470 -0.001 0.000 0.221 42 S C 1.723 176.483 174.600 0.267 0.000 1.032 42 S CA 0.771 59.152 58.200 0.302 0.000 0.973 42 S CB -0.069 63.276 63.200 0.241 0.000 0.849 42 S HN 0.390 nan 8.310 nan 0.000 0.465 43 I N 1.222 121.930 120.570 0.230 0.000 2.163 43 I HA -0.241 3.928 4.170 -0.001 0.000 0.243 43 I C 2.488 178.692 176.117 0.145 0.000 1.085 43 I CA 1.055 62.465 61.300 0.184 0.000 1.347 43 I CB -0.550 37.567 38.000 0.196 0.000 1.044 43 I HN 0.410 nan 8.210 nan 0.000 0.408 44 C N -0.397 118.980 119.300 0.129 0.000 2.422 44 C HA -0.207 4.253 4.460 -0.001 0.000 0.279 44 C C 2.777 177.812 174.990 0.076 0.000 1.305 44 C CA 1.074 60.076 59.018 -0.027 0.000 1.757 44 C CB -1.424 26.160 27.740 -0.260 0.000 1.962 44 C HN 0.527 nan 8.230 nan 0.000 0.499 45 H N 0.393 119.595 119.070 0.221 0.000 2.357 45 H HA -0.049 4.507 4.556 -0.001 0.000 0.301 45 H C 2.582 178.007 175.328 0.162 0.000 1.082 45 H CA 1.433 57.608 56.048 0.211 0.000 1.342 45 H CB -0.011 29.796 29.762 0.075 0.000 1.389 45 H HN 0.196 nan 8.280 nan 0.000 0.511 46 R N -0.354 120.287 120.500 0.235 0.000 2.066 46 R HA -0.062 4.278 4.340 -0.001 0.000 0.232 46 R C 2.526 178.873 176.300 0.079 0.000 1.131 46 R CA 1.077 57.268 56.100 0.151 0.000 0.955 46 R CB -0.855 29.523 30.300 0.129 0.000 0.851 46 R HN 0.507 nan 8.270 nan 0.000 0.432 47 G N 0.381 109.212 108.800 0.052 0.000 2.446 47 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.217 47 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.217 47 G C 1.524 176.404 174.900 -0.033 0.000 1.168 47 G CA 1.642 46.743 45.100 0.001 0.000 0.771 47 G HN 0.483 nan 8.290 nan 0.000 0.551 48 T N -1.114 113.413 114.554 -0.045 0.000 2.857 48 T HA 0.100 4.450 4.350 -0.001 0.000 0.266 48 T C 2.443 177.064 174.700 -0.132 0.000 1.048 48 T CA 1.507 63.561 62.100 -0.076 0.000 1.139 48 T CB -0.546 68.299 68.868 -0.039 0.000 0.874 48 T HN 0.251 nan 8.240 nan 0.000 0.455 49 G N 1.579 110.336 108.800 -0.072 0.000 2.421 49 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.216 49 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.216 49 G C 1.525 176.339 174.900 -0.143 0.000 1.171 49 G CA 0.763 45.738 45.100 -0.208 0.000 0.775 49 G HN 0.550 nan 8.290 nan 0.000 0.543 50 I N 1.329 121.863 120.570 -0.060 0.000 2.202 50 I HA -0.138 4.032 4.170 -0.001 0.000 0.242 50 I C 3.302 179.382 176.117 -0.061 0.000 1.091 50 I CA 1.012 62.285 61.300 -0.045 0.000 1.368 50 I CB -0.211 37.781 38.000 -0.013 0.000 1.058 50 I HN 0.236 nan 8.210 nan 0.000 0.410 51 A N 0.582 123.362 122.820 -0.067 0.000 1.902 51 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 51 A C 2.145 179.678 177.584 -0.086 0.000 1.181 51 A CA 1.531 53.530 52.037 -0.064 0.000 0.623 51 A CB -0.698 18.266 19.000 -0.060 0.000 0.818 51 A HN 0.283 nan 8.150 nan 0.000 0.443 52 L N -0.014 121.127 121.223 -0.137 0.000 2.017 52 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 52 L C 2.800 179.591 176.870 -0.132 0.000 1.073 52 L CA 2.250 56.992 54.840 -0.163 0.000 0.745 52 L CB -1.072 40.827 42.059 -0.267 0.000 0.894 52 L HN 0.324 nan 8.230 nan 0.000 0.432 53 S N -0.496 115.127 115.700 -0.128 0.000 2.399 53 S HA -0.172 4.297 4.470 -0.001 0.000 0.231 53 S C 2.108 176.678 174.600 -0.051 0.000 1.022 53 S CA 1.034 59.181 58.200 -0.088 0.000 0.983 53 S CB -0.406 62.748 63.200 -0.077 0.000 0.803 53 S HN 0.505 nan 8.310 nan 0.000 0.480 54 A N 1.344 124.138 122.820 -0.045 0.000 1.969 54 A HA 0.143 4.463 4.320 -0.001 0.000 0.218 54 A C 2.267 179.847 177.584 -0.007 0.000 1.169 54 A CA 1.527 53.551 52.037 -0.021 0.000 0.635 54 A CB -1.152 17.837 19.000 -0.018 0.000 0.810 54 A HN 0.513 nan 8.150 nan 0.000 0.445 55 G N -0.589 108.198 108.800 -0.021 0.000 2.394 55 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.214 55 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.214 55 G C 1.486 176.401 174.900 0.026 0.000 1.176 55 G CA 1.126 46.225 45.100 -0.002 0.000 0.786 55 G HN 0.279 nan 8.290 nan 0.000 0.533 56 V N 1.190 121.094 119.914 -0.016 0.000 2.343 56 V HA -0.175 3.945 4.120 -0.001 0.000 0.247 56 V C 3.129 179.265 176.094 0.070 0.000 1.051 56 V CA 2.206 64.507 62.300 0.002 0.000 1.036 56 V CB -0.467 31.324 31.823 -0.054 0.000 0.654 56 V HN 0.345 nan 8.190 nan 0.000 0.451 57 S N 0.071 115.791 115.700 0.033 0.000 2.356 57 S HA -0.135 4.335 4.470 -0.001 0.000 0.223 57 S C 1.844 176.472 174.600 0.047 0.000 1.032 57 S CA 1.277 59.495 58.200 0.031 0.000 1.005 57 S CB -0.370 62.835 63.200 0.009 0.000 0.867 57 S HN 0.345 nan 8.310 nan 0.000 0.449 58 L N 0.310 121.567 121.223 0.056 0.000 2.191 58 L HA 0.043 4.383 4.340 -0.001 0.000 0.212 58 L C 1.805 178.722 176.870 0.078 0.000 1.103 58 L CA 1.331 56.204 54.840 0.054 0.000 0.769 58 L CB -0.818 41.274 42.059 0.055 0.000 0.908 58 L HN 0.284 nan 8.230 nan 0.000 0.438 59 F N -0.453 119.477 119.950 -0.032 0.000 2.219 59 F HA 0.061 4.588 4.527 -0.001 0.000 0.294 59 F C 2.225 177.995 175.800 -0.050 0.000 1.086 59 F CA 1.238 59.214 58.000 -0.039 0.000 1.330 59 F CB -0.395 38.576 39.000 -0.047 0.000 1.047 59 F HN 0.049 nan 8.300 nan 0.000 0.495 60 G N 0.073 108.937 108.800 0.107 0.000 2.403 60 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.216 60 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.216 60 G C 1.490 176.358 174.900 -0.053 0.000 1.154 60 G CA 0.757 45.867 45.100 0.017 0.000 0.784 60 G HN 0.283 nan 8.290 nan 0.000 0.538 61 L N 1.824 123.025 121.223 -0.036 0.000 2.072 61 L HA -0.009 4.331 4.340 -0.001 0.000 0.205 61 L C 3.187 180.016 176.870 -0.069 0.000 1.079 61 L CA 1.970 56.786 54.840 -0.041 0.000 0.752 61 L CB -0.470 41.578 42.059 -0.019 0.000 0.906 61 L HN 0.367 nan 8.230 nan 0.000 0.436 62 S N -1.042 114.597 115.700 -0.101 0.000 2.474 62 S HA -0.066 4.404 4.470 -0.001 0.000 0.235 62 S C 2.030 176.521 174.600 -0.182 0.000 0.997 62 S CA 0.642 58.766 58.200 -0.126 0.000 0.949 62 S CB -0.527 62.588 63.200 -0.141 0.000 0.766 62 S HN 0.299 nan 8.310 nan 0.000 0.517 63 A N 1.292 123.975 122.820 -0.228 0.000 2.066 63 A HA 0.323 4.643 4.320 -0.001 0.000 0.218 63 A C 2.120 179.635 177.584 -0.115 0.000 1.157 63 A CA 0.813 52.719 52.037 -0.218 0.000 0.670 63 A CB -0.470 18.380 19.000 -0.250 0.000 0.804 63 A HN 0.557 nan 8.150 nan 0.000 0.453 64 L N -1.580 119.592 121.223 -0.084 0.000 2.316 64 L HA 0.147 4.486 4.340 -0.001 0.000 0.207 64 L C 2.165 179.013 176.870 -0.035 0.000 1.070 64 L CA 0.359 55.169 54.840 -0.049 0.000 0.820 64 L CB -0.126 41.910 42.059 -0.038 0.000 0.992 64 L HN 0.291 nan 8.230 nan 0.000 0.466 65 L N -0.778 120.423 121.223 -0.038 0.000 2.316 65 L HA 0.122 4.462 4.340 -0.001 0.000 0.207 65 L C 0.556 177.420 176.870 -0.009 0.000 1.070 65 L CA 0.171 54.999 54.840 -0.021 0.000 0.820 65 L CB 0.236 42.284 42.059 -0.019 0.000 0.992 65 L HN 0.075 nan 8.230 nan 0.000 0.466 66 L N 2.029 123.246 121.223 -0.012 0.000 2.289 66 L HA 0.333 4.673 4.340 -0.001 0.000 0.285 66 L C -1.959 174.947 176.870 0.060 0.000 1.049 66 L CA -1.881 52.977 54.840 0.030 0.000 0.804 66 L CB 1.026 43.118 42.059 0.055 0.000 1.195 66 L HN -0.101 nan 8.230 nan 0.000 0.428 67 P HA 0.401 nan 4.420 nan 0.000 0.274 67 P C -0.091 177.294 177.300 0.141 0.000 1.231 67 P CA 0.091 63.234 63.100 0.071 0.000 0.790 67 P CB 1.318 33.037 31.700 0.031 0.000 0.951 68 G N 1.040 109.910 108.800 0.117 0.000 2.570 68 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.686 68 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.686 68 G C -0.921 174.105 174.900 0.210 0.000 1.257 68 G CA -0.599 44.583 45.100 0.137 0.000 0.846 68 G HN 0.976 nan 8.290 nan 0.000 0.627 69 N N -0.755 118.055 118.700 0.182 0.000 2.485 69 N HA 0.584 5.324 4.740 -0.001 0.000 0.280 69 N C 1.125 176.813 175.510 0.297 0.000 1.205 69 N CA -0.521 52.641 53.050 0.187 0.000 0.959 69 N CB 1.350 39.909 38.487 0.119 0.000 1.206 69 N HN 0.608 nan 8.380 nan 0.000 0.545 70 F N 0.657 120.649 119.950 0.072 0.000 2.171 70 F HA -0.039 4.488 4.527 -0.001 0.000 0.300 70 F C 2.010 177.877 175.800 0.110 0.000 1.090 70 F CA 1.502 59.539 58.000 0.061 0.000 1.293 70 F CB -0.013 39.000 39.000 0.022 0.000 1.013 70 F HN 0.619 nan 8.300 nan 0.000 0.486 71 E N -0.438 119.807 120.200 0.075 0.000 2.110 71 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 71 E C 2.350 178.909 176.600 -0.068 0.000 0.988 71 E CA 1.528 57.912 56.400 -0.026 0.000 0.804 71 E CB -0.337 29.390 29.700 0.044 0.000 0.745 71 E HN 0.507 nan 8.360 nan 0.000 0.458 72 S N 0.084 115.771 115.700 -0.021 0.000 2.428 72 S HA -0.135 4.334 4.470 -0.001 0.000 0.230 72 S C 1.651 176.163 174.600 -0.146 0.000 1.014 72 S CA 0.862 59.018 58.200 -0.072 0.000 0.957 72 S CB -0.330 62.829 63.200 -0.069 0.000 0.784 72 S HN 0.293 nan 8.310 nan 0.000 0.499 73 H N 0.905 119.881 119.070 -0.158 0.000 2.462 73 H HA 0.306 4.862 4.556 -0.001 0.000 0.292 73 H C 1.869 177.059 175.328 -0.231 0.000 1.049 73 H CA 1.350 57.292 56.048 -0.176 0.000 1.334 73 H CB -0.124 29.535 29.762 -0.171 0.000 1.404 73 H HN 0.288 nan 8.280 nan 0.000 0.544 74 L N 0.071 121.159 121.223 -0.226 0.000 2.095 74 L HA -0.082 4.257 4.340 -0.001 0.000 0.204 74 L C 1.983 178.783 176.870 -0.117 0.000 1.080 74 L CA 0.812 55.519 54.840 -0.220 0.000 0.759 74 L CB -0.046 41.829 42.059 -0.307 0.000 0.914 74 L HN 0.269 nan 8.230 nan 0.000 0.439 75 E N 0.049 120.187 120.200 -0.103 0.000 2.333 75 E HA -0.206 4.144 4.350 -0.001 0.000 0.198 75 E C 2.044 178.604 176.600 -0.067 0.000 1.007 75 E CA 0.855 57.212 56.400 -0.070 0.000 0.845 75 E CB -0.015 29.648 29.700 -0.062 0.000 0.766 75 E HN 0.317 nan 8.360 nan 0.000 0.507 76 L N -0.030 121.143 121.223 -0.084 0.000 2.240 76 L HA -0.083 4.257 4.340 -0.001 0.000 0.211 76 L C 2.064 178.906 176.870 -0.046 0.000 1.106 76 L CA 0.789 55.584 54.840 -0.076 0.000 0.793 76 L CB 0.223 42.216 42.059 -0.110 0.000 0.927 76 L HN -0.113 nan 8.230 nan 0.000 0.446 77 V N -1.569 118.320 119.914 -0.041 0.000 2.825 77 V HA -0.089 4.031 4.120 -0.001 0.000 0.246 77 V C 2.317 178.401 176.094 -0.017 0.000 1.068 77 V CA 0.864 63.151 62.300 -0.020 0.000 1.088 77 V CB -0.444 31.371 31.823 -0.013 0.000 0.733 77 V HN 0.314 nan 8.190 nan 0.000 0.468 78 K N 0.560 120.945 120.400 -0.026 0.000 2.063 78 K HA -0.102 4.218 4.320 -0.001 0.000 0.208 78 K C 1.487 178.079 176.600 -0.014 0.000 1.048 78 K CA 1.518 57.795 56.287 -0.017 0.000 0.928 78 K CB -0.213 32.274 32.500 -0.023 0.000 0.713 78 K HN 0.339 nan 8.250 nan 0.000 0.442 79 S N 0.871 116.559 115.700 -0.019 0.000 4.087 79 S HA 0.204 4.674 4.470 -0.001 0.000 0.213 79 S C 0.146 174.738 174.600 -0.013 0.000 1.415 79 S CA -0.262 57.928 58.200 -0.016 0.000 0.893 79 S CB -0.256 62.931 63.200 -0.022 0.000 1.529 79 S HN 0.250 nan 8.310 nan 0.000 0.457 80 L N 3.483 124.701 121.223 -0.007 0.000 3.635 80 L HA 0.227 4.567 4.340 -0.001 0.000 0.338 80 L C 0.251 177.122 176.870 0.002 0.000 1.275 80 L CA -0.233 54.606 54.840 -0.003 0.000 1.092 80 L CB 0.180 42.239 42.059 -0.000 0.000 1.465 80 L HN 0.805 nan 8.230 nan 0.000 0.625 81 C N -0.029 119.272 119.300 0.001 0.000 2.527 81 C HA -0.204 4.256 4.460 -0.001 0.000 0.230 81 C C -0.097 174.897 174.990 0.007 0.000 1.222 81 C CA -0.559 58.461 59.018 0.003 0.000 2.667 81 C CB -3.440 24.301 27.740 0.001 0.000 1.625 81 C HN 0.370 nan 8.230 nan 0.000 0.361 82 L N 2.840 124.069 121.223 0.011 0.000 2.313 82 L HA 0.773 5.112 4.340 -0.001 0.000 0.283 82 L C 1.101 177.983 176.870 0.020 0.000 1.013 82 L CA 0.446 55.296 54.840 0.018 0.000 0.816 82 L CB 1.672 43.744 42.059 0.023 0.000 1.236 82 L HN 0.790 nan 8.230 nan 0.000 0.419 83 G N 2.317 111.130 108.800 0.021 0.000 2.448 83 G HA2 0.376 4.336 3.960 -0.001 0.000 0.285 83 G HA3 0.376 4.336 3.960 -0.001 0.000 0.285 83 G C -2.014 172.905 174.900 0.032 0.000 1.176 83 G CA -1.137 43.974 45.100 0.019 0.000 0.852 83 G HN 0.438 nan 8.290 nan 0.000 0.530 84 P HA -0.143 nan 4.420 nan 0.000 0.216 84 P C 2.000 179.336 177.300 0.060 0.000 1.154 84 P CA 1.803 64.927 63.100 0.039 0.000 0.865 84 P CB 0.129 31.835 31.700 0.010 0.000 0.789 85 T N -0.898 113.672 114.554 0.027 0.000 2.867 85 T HA -0.093 4.257 4.350 -0.001 0.000 0.268 85 T C 1.639 176.399 174.700 0.100 0.000 1.057 85 T CA 0.768 62.886 62.100 0.030 0.000 1.136 85 T CB -0.687 68.170 68.868 -0.018 0.000 0.874 85 T HN -0.000 nan 8.240 nan 0.000 0.466 86 L N 0.297 121.564 121.223 0.073 0.000 2.209 86 L HA 0.346 4.686 4.340 -0.001 0.000 0.207 86 L C 1.940 178.862 176.870 0.086 0.000 1.094 86 L CA 0.976 55.858 54.840 0.069 0.000 0.790 86 L CB -0.423 41.661 42.059 0.041 0.000 0.932 86 L HN 0.112 nan 8.230 nan 0.000 0.447 87 I N -1.748 118.879 120.570 0.095 0.000 2.761 87 I HA -0.224 3.945 4.170 -0.001 0.000 0.261 87 I C 2.098 178.294 176.117 0.131 0.000 1.198 87 I CA 0.945 62.301 61.300 0.093 0.000 1.482 87 I CB -0.219 37.828 38.000 0.078 0.000 1.100 87 I HN 0.390 nan 8.210 nan 0.000 0.445 88 Y N 0.402 120.724 120.300 0.036 0.000 2.314 88 Y HA -0.201 4.348 4.550 -0.001 0.000 0.293 88 Y C 2.344 178.293 175.900 0.080 0.000 1.129 88 Y CA 1.994 60.126 58.100 0.053 0.000 1.201 88 Y CB -0.351 38.122 38.460 0.021 0.000 0.999 88 Y HN 0.119 nan 8.280 nan 0.000 0.541 89 T N 0.341 114.966 114.554 0.119 0.000 2.777 89 T HA -0.143 4.207 4.350 -0.001 0.000 0.266 89 T C 2.099 176.830 174.700 0.051 0.000 1.040 89 T CA 1.324 63.458 62.100 0.057 0.000 1.141 89 T CB -0.652 68.257 68.868 0.067 0.000 0.868 89 T HN 0.454 nan 8.240 nan 0.000 0.444 90 A N 1.260 124.108 122.820 0.046 0.000 1.969 90 A HA 0.003 4.322 4.320 -0.001 0.000 0.218 90 A C 2.225 179.821 177.584 0.020 0.000 1.169 90 A CA 1.566 53.626 52.037 0.039 0.000 0.635 90 A CB -0.419 18.605 19.000 0.041 0.000 0.810 90 A HN 0.416 nan 8.150 nan 0.000 0.445 91 K N -1.620 118.777 120.400 -0.004 0.000 2.103 91 K HA -0.028 4.292 4.320 -0.001 0.000 0.204 91 K C 1.605 178.164 176.600 -0.067 0.000 1.052 91 K CA 1.230 57.496 56.287 -0.035 0.000 0.945 91 K CB -0.279 32.199 32.500 -0.037 0.000 0.722 91 K HN 0.424 nan 8.250 nan 0.000 0.443 92 F N 0.303 120.081 119.950 -0.287 0.000 2.128 92 F HA 0.047 4.574 4.527 -0.001 0.000 0.295 92 F C 1.800 177.554 175.800 -0.076 0.000 1.100 92 F CA 1.713 59.552 58.000 -0.269 0.000 1.260 92 F CB -0.546 38.200 39.000 -0.423 0.000 1.009 92 F HN 0.044 nan 8.300 nan 0.000 0.476 93 G N 0.386 109.216 108.800 0.049 0.000 2.708 93 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.210 93 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.210 93 G C 1.354 176.248 174.900 -0.011 0.000 1.141 93 G CA 0.704 45.824 45.100 0.034 0.000 0.788 93 G HN 0.360 nan 8.290 nan 0.000 0.531 94 I N 0.502 121.040 120.570 -0.055 0.000 2.947 94 I HA 0.004 4.174 4.170 -0.001 0.000 0.263 94 I C 2.820 178.878 176.117 -0.099 0.000 1.130 94 I CA 0.781 62.044 61.300 -0.063 0.000 1.448 94 I CB -0.523 37.447 38.000 -0.050 0.000 1.222 94 I HN 0.132 nan 8.210 nan 0.000 0.453 95 V N -1.378 118.459 119.914 -0.130 0.000 2.548 95 V HA -0.173 3.946 4.120 -0.001 0.000 0.249 95 V C 2.470 178.477 176.094 -0.145 0.000 1.055 95 V CA 0.992 63.211 62.300 -0.135 0.000 1.065 95 V CB -1.357 30.398 31.823 -0.113 0.000 0.681 95 V HN 0.186 nan 8.190 nan 0.000 0.462 96 F N 3.607 123.291 119.950 -0.442 0.000 2.069 96 F HA -0.008 4.518 4.527 -0.001 0.000 0.298 96 F C 0.216 175.914 175.800 -0.170 0.000 1.113 96 F CA 2.142 59.876 58.000 -0.445 0.000 1.214 96 F CB -1.501 37.070 39.000 -0.714 0.000 0.978 96 F HN 0.248 nan 8.300 nan 0.000 0.474 97 P HA -0.137 nan 4.420 nan 0.000 0.220 97 P C 2.307 179.527 177.300 -0.134 0.000 1.152 97 P CA 1.087 64.053 63.100 -0.224 0.000 0.812 97 P CB -0.186 31.432 31.700 -0.137 0.000 0.792 98 L N -0.816 120.327 121.223 -0.133 0.000 2.027 98 L HA -0.075 4.265 4.340 -0.001 0.000 0.206 98 L C 2.261 179.054 176.870 -0.127 0.000 1.074 98 L CA 1.952 56.711 54.840 -0.135 0.000 0.745 98 L CB -1.123 40.847 42.059 -0.148 0.000 0.898 98 L HN -0.035 nan 8.230 nan 0.000 0.433 99 M N -1.498 118.028 119.600 -0.123 0.000 2.175 99 M HA -0.237 4.242 4.480 -0.001 0.000 0.264 99 M C 2.234 178.516 176.300 -0.030 0.000 1.063 99 M CA 1.338 56.557 55.300 -0.135 0.000 1.119 99 M CB -1.380 31.233 32.600 0.022 0.000 1.377 99 M HN 0.251 nan 8.290 nan 0.000 0.415 100 Y N 0.319 120.544 120.300 -0.125 0.000 2.053 100 Y HA -0.342 4.207 4.550 -0.001 0.000 0.277 100 Y C 2.676 178.549 175.900 -0.046 0.000 1.159 100 Y CA 2.588 60.633 58.100 -0.091 0.000 1.125 100 Y CB -0.714 37.586 38.460 -0.267 0.000 0.969 100 Y HN 0.361 nan 8.280 nan 0.000 0.492 101 H N -0.912 118.156 119.070 -0.004 0.000 2.421 101 H HA -0.116 4.440 4.556 -0.001 0.000 0.298 101 H C 1.998 177.218 175.328 -0.180 0.000 1.087 101 H CA 2.108 58.046 56.048 -0.183 0.000 1.330 101 H CB -0.069 29.532 29.762 -0.267 0.000 1.388 101 H HN 0.392 nan 8.280 nan 0.000 0.526 102 T N -0.874 113.617 114.554 -0.105 0.000 2.770 102 T HA -0.164 4.186 4.350 -0.001 0.000 0.263 102 T C 1.565 176.104 174.700 -0.268 0.000 1.039 102 T CA 1.466 63.411 62.100 -0.258 0.000 1.142 102 T CB -0.449 68.122 68.868 -0.495 0.000 0.868 102 T HN 0.493 nan 8.240 nan 0.000 0.435 103 W N 1.844 123.065 121.300 -0.132 0.000 2.378 103 W HA 0.005 4.664 4.660 -0.001 0.000 0.313 103 W C 2.719 179.099 176.519 -0.231 0.000 1.197 103 W CA 0.172 57.416 57.345 -0.168 0.000 1.304 103 W CB -0.359 28.998 29.460 -0.172 0.000 1.148 103 W HN 0.185 nan 8.180 nan 0.000 0.494 104 N N 0.807 119.451 118.700 -0.092 0.000 2.289 104 N HA -0.129 4.610 4.740 -0.001 0.000 0.184 104 N C 1.831 177.264 175.510 -0.129 0.000 1.016 104 N CA 1.566 54.498 53.050 -0.197 0.000 0.872 104 N CB -0.526 37.781 38.487 -0.299 0.000 0.973 104 N HN 0.213 nan 8.380 nan 0.000 0.433 105 G N 1.364 110.137 108.800 -0.045 0.000 2.440 105 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.218 105 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.218 105 G C 1.719 176.569 174.900 -0.084 0.000 1.154 105 G CA 0.589 45.663 45.100 -0.043 0.000 0.767 105 G HN 0.349 nan 8.290 nan 0.000 0.552 106 I N -0.086 120.438 120.570 -0.078 0.000 2.252 106 I HA -0.105 4.065 4.170 -0.001 0.000 0.245 106 I C 2.790 178.788 176.117 -0.199 0.000 1.102 106 I CA 1.038 62.292 61.300 -0.077 0.000 1.385 106 I CB -0.278 37.732 38.000 0.016 0.000 1.064 106 I HN 0.095 nan 8.210 nan 0.000 0.414 107 R N 0.285 120.591 120.500 -0.324 0.000 2.105 107 R HA -0.214 4.125 4.340 -0.001 0.000 0.239 107 R C 2.351 177.945 176.300 -1.176 0.000 1.135 107 R CA 1.742 57.418 56.100 -0.707 0.000 0.967 107 R CB -0.236 29.623 30.300 -0.735 0.000 0.861 107 R HN 0.376 nan 8.270 nan 0.000 0.442 108 H N -0.361 118.205 119.070 -0.839 0.000 2.389 108 H HA -0.034 4.522 4.556 -0.001 0.000 0.299 108 H C 1.838 177.051 175.328 -0.192 0.000 1.081 108 H CA 1.694 57.442 56.048 -0.499 0.000 1.345 108 H CB 0.098 29.645 29.762 -0.358 0.000 1.393 108 H HN 0.133 nan 8.280 nan 0.000 0.520 109 L N -0.361 120.818 121.223 -0.073 0.000 2.156 109 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 109 L C 1.854 178.714 176.870 -0.017 0.000 1.095 109 L CA 0.681 55.511 54.840 -0.017 0.000 0.770 109 L CB -0.114 41.932 42.059 -0.021 0.000 0.914 109 L HN 0.321 nan 8.230 nan 0.000 0.439 110 I N -1.669 118.848 120.570 -0.089 0.000 2.315 110 I HA -0.273 3.897 4.170 -0.001 0.000 0.248 110 I C 2.165 178.344 176.117 0.103 0.000 1.117 110 I CA 1.018 62.299 61.300 -0.031 0.000 1.404 110 I CB -0.326 37.622 38.000 -0.087 0.000 1.071 110 I HN 0.368 nan 8.210 nan 0.000 0.419 111 W N 1.458 122.725 121.300 -0.055 0.000 2.358 111 W HA -0.173 4.486 4.660 -0.000 0.000 0.303 111 W C 2.236 178.726 176.519 -0.047 0.000 1.208 111 W CA 0.806 58.105 57.345 -0.076 0.000 1.274 111 W CB -1.287 28.081 29.460 -0.154 0.000 1.138 111 W HN 0.201 nan 8.180 nan 0.000 0.515 112 D N -0.333 120.188 120.400 0.201 0.000 2.219 112 D HA -0.096 4.544 4.640 -0.001 0.000 0.205 112 D C 2.174 178.521 176.300 0.079 0.000 0.970 112 D CA 0.913 54.985 54.000 0.120 0.000 0.851 112 D CB -0.523 40.337 40.800 0.099 0.000 0.943 112 D HN 0.053 nan 8.370 nan 0.000 0.488 113 L N -0.802 120.466 121.223 0.076 0.000 2.291 113 L HA 0.147 4.487 4.340 -0.001 0.000 0.214 113 L C 1.910 178.811 176.870 0.051 0.000 1.120 113 L CA 1.246 56.117 54.840 0.053 0.000 0.799 113 L CB -0.058 42.027 42.059 0.043 0.000 0.925 113 L HN 0.249 nan 8.230 nan 0.000 0.446 114 G N -1.684 107.159 108.800 0.071 0.000 2.218 114 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.216 114 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.216 114 G C 0.475 175.408 174.900 0.055 0.000 0.994 114 G CA -0.267 44.862 45.100 0.048 0.000 0.637 114 G HN 0.289 nan 8.290 nan 0.000 0.505 115 K N 0.541 120.989 120.400 0.081 0.000 2.218 115 K HA 0.485 4.805 4.320 -0.001 0.000 0.276 115 K C 1.141 177.822 176.600 0.135 0.000 1.022 115 K CA 0.200 56.534 56.287 0.080 0.000 0.946 115 K CB 1.082 33.620 32.500 0.063 0.000 1.000 115 K HN 1.344 nan 8.250 nan 0.000 0.468 116 G N 2.378 111.235 108.800 0.096 0.000 2.333 116 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.296 116 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.296 116 G C 0.180 175.142 174.900 0.103 0.000 1.059 116 G CA -0.191 44.982 45.100 0.121 0.000 1.050 116 G HN 0.604 nan 8.290 nan 0.000 0.508 117 L N 0.277 121.487 121.223 -0.021 0.000 2.693 117 L HA 0.206 4.546 4.340 -0.001 0.000 0.235 117 L C 1.723 178.502 176.870 -0.152 0.000 1.127 117 L CA 0.525 55.259 54.840 -0.177 0.000 0.914 117 L CB 0.110 42.055 42.059 -0.189 0.000 1.193 117 L HN 0.542 nan 8.230 nan 0.000 0.502 118 T N -3.220 111.291 114.554 -0.072 0.000 2.904 118 T HA 0.238 4.588 4.350 -0.001 0.000 0.290 118 T C 1.649 176.320 174.700 -0.048 0.000 1.018 118 T CA -0.757 61.309 62.100 -0.057 0.000 1.075 118 T CB 1.690 70.541 68.868 -0.027 0.000 0.986 118 T HN -0.155 nan 8.240 nan 0.000 0.523 119 I N 1.891 122.435 120.570 -0.042 0.000 2.151 119 I HA -0.094 4.076 4.170 -0.001 0.000 0.243 119 I C -0.300 175.817 176.117 0.001 0.000 1.080 119 I CA 1.036 62.321 61.300 -0.025 0.000 1.339 119 I CB -2.686 35.303 38.000 -0.018 0.000 1.039 119 I HN 0.586 nan 8.210 nan 0.000 0.409 120 P HA -0.196 nan 4.420 nan 0.000 0.214 120 P C 1.648 178.966 177.300 0.030 0.000 1.163 120 P CA 1.619 64.729 63.100 0.016 0.000 0.883 120 P CB -0.186 31.521 31.700 0.011 0.000 0.788 121 Q N -1.208 118.611 119.800 0.033 0.000 2.364 121 Q HA -0.079 4.260 4.340 -0.001 0.000 0.207 121 Q C 2.189 178.253 176.000 0.107 0.000 0.970 121 Q CA 0.546 56.386 55.803 0.061 0.000 0.888 121 Q CB -0.519 28.257 28.738 0.062 0.000 0.951 121 Q HN 0.136 nan 8.270 nan 0.000 0.469 122 L N -0.574 120.701 121.223 0.086 0.000 2.131 122 L HA -0.090 4.250 4.340 -0.001 0.000 0.206 122 L C 1.924 178.874 176.870 0.134 0.000 1.087 122 L CA 1.579 56.498 54.840 0.131 0.000 0.767 122 L CB -0.088 41.978 42.059 0.012 0.000 0.917 122 L HN 0.120 nan 8.230 nan 0.000 0.441 123 T N -2.075 112.529 114.554 0.083 0.000 3.035 123 T HA -0.069 4.281 4.350 -0.001 0.000 0.259 123 T C 1.758 176.495 174.700 0.062 0.000 1.078 123 T CA 0.585 62.729 62.100 0.075 0.000 1.132 123 T CB 0.049 68.951 68.868 0.056 0.000 0.900 123 T HN 0.322 nan 8.240 nan 0.000 0.480 124 Q N 1.462 121.294 119.800 0.054 0.000 2.016 124 Q HA -0.094 4.246 4.340 -0.001 0.000 0.200 124 Q C 2.745 178.762 176.000 0.029 0.000 0.978 124 Q CA 1.790 57.614 55.803 0.036 0.000 0.833 124 Q CB -0.215 28.541 28.738 0.030 0.000 0.895 124 Q HN 0.641 nan 8.270 nan 0.000 0.427 125 S N -0.303 115.425 115.700 0.047 0.000 2.447 125 S HA -0.060 4.409 4.470 -0.001 0.000 0.233 125 S C 1.924 176.529 174.600 0.009 0.000 1.006 125 S CA 0.856 59.067 58.200 0.018 0.000 0.957 125 S CB -0.410 62.814 63.200 0.039 0.000 0.773 125 S HN 0.444 nan 8.310 nan 0.000 0.507 126 G N 1.657 110.493 108.800 0.061 0.000 2.404 126 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.215 126 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.215 126 G C 1.399 176.324 174.900 0.041 0.000 1.174 126 G CA 1.019 46.160 45.100 0.069 0.000 0.780 126 G HN 0.485 nan 8.290 nan 0.000 0.537 127 V N 0.430 120.365 119.914 0.035 0.000 2.453 127 V HA -0.111 4.008 4.120 -0.001 0.000 0.247 127 V C 2.990 179.076 176.094 -0.012 0.000 1.048 127 V CA 1.116 63.431 62.300 0.025 0.000 1.049 127 V CB -0.172 31.667 31.823 0.027 0.000 0.672 127 V HN 0.220 nan 8.190 nan 0.000 0.457 128 V N -0.190 119.701 119.914 -0.038 0.000 2.332 128 V HA -0.226 3.894 4.120 -0.001 0.000 0.248 128 V C 2.431 178.434 176.094 -0.151 0.000 1.055 128 V CA 1.911 64.156 62.300 -0.092 0.000 1.038 128 V CB -0.335 31.432 31.823 -0.093 0.000 0.651 128 V HN 0.412 nan 8.190 nan 0.000 0.450 129 V N -0.766 119.072 119.914 -0.128 0.000 2.358 129 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 129 V C 2.321 178.351 176.094 -0.107 0.000 1.047 129 V CA 1.844 64.050 62.300 -0.156 0.000 1.035 129 V CB -0.418 31.310 31.823 -0.159 0.000 0.658 129 V HN 0.443 nan 8.190 nan 0.000 0.452 130 L N -0.494 120.713 121.223 -0.027 0.000 2.042 130 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 130 L C 2.194 179.103 176.870 0.065 0.000 1.076 130 L CA 1.906 56.788 54.840 0.069 0.000 0.749 130 L CB -0.399 41.724 42.059 0.105 0.000 0.893 130 L HN 0.183 nan 8.230 nan 0.000 0.432 131 I N -1.214 119.357 120.570 0.001 0.000 2.286 131 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 131 I C 2.456 178.537 176.117 -0.059 0.000 1.104 131 I CA 1.213 62.509 61.300 -0.006 0.000 1.397 131 I CB -1.057 36.925 38.000 -0.029 0.000 1.072 131 I HN 0.246 nan 8.210 nan 0.000 0.417 132 L N 0.380 121.475 121.223 -0.213 0.000 2.127 132 L HA -0.233 4.106 4.340 -0.001 0.000 0.211 132 L C 2.530 179.271 176.870 -0.214 0.000 1.089 132 L CA 1.383 55.950 54.840 -0.454 0.000 0.757 132 L CB -0.602 40.818 42.059 -1.065 0.000 0.899 132 L HN 0.266 nan 8.230 nan 0.000 0.434 133 T N -1.006 113.561 114.554 0.021 0.000 2.701 133 T HA -0.158 4.191 4.350 -0.001 0.000 0.263 133 T C 1.932 176.805 174.700 0.288 0.000 1.040 133 T CA 1.546 63.806 62.100 0.267 0.000 1.147 133 T CB -0.239 68.763 68.868 0.223 0.000 0.865 133 T HN 0.091 nan 8.240 nan 0.000 0.426 134 V N 1.626 121.709 119.914 0.282 0.000 2.343 134 V HA -0.109 4.011 4.120 -0.001 0.000 0.247 134 V C 2.505 178.756 176.094 0.262 0.000 1.051 134 V CA 1.451 63.952 62.300 0.336 0.000 1.036 134 V CB -0.811 31.179 31.823 0.279 0.000 0.654 134 V HN 0.405 nan 8.190 nan 0.000 0.451 135 L N 0.902 122.225 121.223 0.167 0.000 2.141 135 L HA -0.130 4.210 4.340 -0.001 0.000 0.209 135 L C 2.573 179.545 176.870 0.171 0.000 1.094 135 L CA 1.797 56.716 54.840 0.131 0.000 0.763 135 L CB -0.514 41.573 42.059 0.048 0.000 0.908 135 L HN 0.564 nan 8.230 nan 0.000 0.437 136 S N -2.673 113.162 115.700 0.227 0.000 2.478 136 S HA -0.001 4.469 4.470 -0.001 0.000 0.222 136 S C 1.977 176.707 174.600 0.217 0.000 1.008 136 S CA 0.522 58.886 58.200 0.274 0.000 0.928 136 S CB 0.201 63.702 63.200 0.501 0.000 0.781 136 S HN 0.217 nan 8.310 nan 0.000 0.518 137 S N 1.616 117.452 115.700 0.226 0.000 2.377 137 S HA 0.067 4.537 4.470 -0.001 0.000 0.223 137 S C 1.904 176.658 174.600 0.257 0.000 1.030 137 S CA 1.084 59.369 58.200 0.143 0.000 0.970 137 S CB -0.387 62.860 63.200 0.079 0.000 0.830 137 S HN 0.404 nan 8.310 nan 0.000 0.473 138 V N 1.652 121.800 119.914 0.389 0.000 2.453 138 V HA -0.041 4.079 4.120 -0.001 0.000 0.247 138 V C 2.564 178.829 176.094 0.285 0.000 1.048 138 V CA 1.764 64.304 62.300 0.401 0.000 1.049 138 V CB -1.314 30.710 31.823 0.334 0.000 0.672 138 V HN 0.575 nan 8.190 nan 0.000 0.457 139 G N -0.619 108.310 108.800 0.215 0.000 2.443 139 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.219 139 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.219 139 G C 1.569 176.556 174.900 0.145 0.000 1.131 139 G CA 0.632 45.830 45.100 0.164 0.000 0.775 139 G HN 0.457 nan 8.290 nan 0.000 0.547 140 L N 0.172 121.478 121.223 0.139 0.000 2.168 140 L HA 0.205 4.545 4.340 -0.001 0.000 0.203 140 L C 3.106 180.037 176.870 0.102 0.000 1.078 140 L CA 0.660 55.558 54.840 0.098 0.000 0.780 140 L CB -0.137 41.958 42.059 0.061 0.000 0.939 140 L HN 0.236 nan 8.230 nan 0.000 0.451 141 A N 0.067 122.958 122.820 0.118 0.000 2.259 141 A HA 0.106 4.425 4.320 -0.001 0.000 0.212 141 A C 1.302 179.029 177.584 0.240 0.000 1.178 141 A CA 1.198 53.288 52.037 0.089 0.000 0.734 141 A CB -0.566 18.365 19.000 -0.115 0.000 0.774 141 A HN 0.314 nan 8.150 nan 0.000 0.481 142 A N -0.429 122.536 122.820 0.241 0.000 3.218 142 A HA 0.700 5.019 4.320 -0.001 0.000 0.321 142 A C 0.032 177.692 177.584 0.125 0.000 1.012 142 A CA -0.409 51.754 52.037 0.210 0.000 0.948 142 A CB -0.095 19.027 19.000 0.203 0.000 1.050 142 A HN 0.365 nan 8.150 nan 0.000 0.492 143 M N 0.000 119.663 119.600 0.104 0.000 2.572 143 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 143 M CA 0.000 55.344 55.300 0.073 0.000 0.988 143 M CB 0.000 32.638 32.600 0.062 0.000 1.302 143 M HN 0.000 nan 8.290 nan 0.000 0.411