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 2nu2_1_E DATA FIRST_RESID 16 DATA SEQUENCE ISGGXXXXXX XXXDAIYSSX XXXTGRcSLG FNSTYYFLTA GHcTDXGATT DATA SEQUENCE WWAXXXXXXX XXNSARTTVL GTTSGSXSFX XXXPNNDYGI VRYTNTTIPK DATA SEQUENCE DGTVGGQDIT SAANATVGMA VTRRGSTTXX XXXXXXXXXX GTHSGSVTAL DATA SEQUENCE NATVNYGGGD VVYGMIRTNX XXXXVcPGDS GGPLYSGXXX XTRAIGLTSG DATA SEQUENCE GSGNcSSGGT TFFQPVTEAS AYGVSVY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.103 176.117 -0.024 0.000 1.063 16 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 16 I CB 0.000 38.013 38.000 0.022 0.000 1.214 17 S N 4.069 119.735 115.700 -0.056 0.000 2.720 17 S HA 0.798 5.269 4.470 0.001 0.000 0.287 17 S C -0.105 174.417 174.600 -0.130 0.000 1.168 17 S CA -0.265 57.889 58.200 -0.077 0.000 0.832 17 S CB 1.296 64.449 63.200 -0.078 0.000 1.166 17 S HN 1.128 nan 8.310 nan 0.000 0.493 18 G N -0.233 108.469 108.800 -0.165 0.000 2.265 18 G HA2 0.497 4.458 3.960 0.001 0.000 0.240 18 G HA3 0.497 4.458 3.960 0.001 0.000 0.240 18 G C 0.777 175.551 174.900 -0.210 0.000 1.270 18 G CA 0.463 45.408 45.100 -0.259 0.000 0.901 18 G HN 1.942 nan 8.290 nan 0.000 0.507 30 A N 0.871 123.633 122.820 -0.096 0.000 2.445 30 A HA 0.608 4.929 4.320 0.001 0.000 0.242 30 A C 0.328 177.801 177.584 -0.185 0.000 1.075 30 A CA -0.001 51.927 52.037 -0.182 0.000 0.777 30 A CB -0.104 18.782 19.000 -0.189 0.000 1.013 30 A HN 0.504 nan 8.150 nan 0.000 0.493 31 I N -1.322 119.088 120.570 -0.268 0.000 2.686 31 I HA 0.718 4.889 4.170 0.001 0.000 0.295 31 I C -1.723 174.431 176.117 0.061 0.000 1.114 31 I CA -0.907 60.388 61.300 -0.008 0.000 1.038 31 I CB 1.976 39.933 38.000 -0.072 0.000 1.238 31 I HN 0.534 nan 8.210 nan 0.000 0.420 32 Y N 3.388 123.993 120.300 0.509 0.000 2.409 32 Y HA 0.656 5.208 4.550 0.003 0.000 0.343 32 Y C 0.605 176.674 175.900 0.282 0.000 0.973 32 Y CA -0.512 57.818 58.100 0.382 0.000 1.064 32 Y CB 2.248 40.860 38.460 0.253 0.000 1.207 32 Y HN 0.816 nan 8.280 nan 0.000 0.452 33 S N 0.397 116.099 115.700 0.002 0.000 2.776 33 S HA 0.703 5.173 4.470 0.001 0.000 0.306 33 S C 0.080 174.671 174.600 -0.015 0.000 1.114 33 S CA -0.549 57.360 58.200 -0.485 0.000 0.973 33 S CB 0.889 63.410 63.200 -1.131 0.000 1.250 33 S HN 0.692 nan 8.310 nan 0.000 0.549 40 G N 0.837 109.657 108.800 0.034 0.000 2.578 40 G HA2 0.633 4.593 3.960 0.001 0.000 0.302 40 G HA3 0.633 4.593 3.960 0.001 0.000 0.302 40 G C -2.079 172.892 174.900 0.118 0.000 1.243 40 G CA -0.690 44.457 45.100 0.078 0.000 0.843 40 G HN 0.468 nan 8.290 nan 0.000 0.486 41 R N -1.049 119.491 120.500 0.067 0.000 2.599 41 R HA 0.720 5.060 4.340 0.001 0.000 0.295 41 R C -0.907 175.380 176.300 -0.022 0.000 0.963 41 R CA -0.379 55.684 56.100 -0.062 0.000 0.883 41 R CB 1.456 31.623 30.300 -0.220 0.000 1.171 41 R HN 0.653 nan 8.270 nan 0.000 0.450 42 c N 0.600 119.192 118.600 -0.013 0.000 3.205 42 c HA 0.694 5.265 4.570 0.001 0.000 0.372 42 c C -0.548 173.469 174.090 -0.122 0.000 1.892 42 c CA -0.511 55.798 56.329 -0.034 0.000 1.516 42 c CB 2.322 44.834 42.510 0.002 0.000 2.371 42 c HN 0.868 nan 8.230 nan 0.000 0.468 43 S N 0.127 115.746 115.700 -0.135 0.000 2.536 43 S HA 0.612 5.083 4.470 0.001 0.000 0.298 43 S C -0.961 173.500 174.600 -0.233 0.000 1.083 43 S CA -0.366 57.733 58.200 -0.168 0.000 0.995 43 S CB 1.358 64.492 63.200 -0.111 0.000 1.058 43 S HN 0.591 nan 8.310 nan 0.000 0.488 44 L N 2.657 123.695 121.223 -0.309 0.000 2.410 44 L HA 0.445 4.785 4.340 0.001 0.000 0.273 44 L C 1.249 177.954 176.870 -0.275 0.000 1.152 44 L CA 0.216 54.810 54.840 -0.410 0.000 0.855 44 L CB 0.460 42.199 42.059 -0.533 0.000 1.129 44 L HN 0.875 nan 8.230 nan 0.000 0.463 45 G N 4.351 113.039 108.800 -0.186 0.000 2.624 45 G HA2 0.051 4.012 3.960 0.001 0.000 0.216 45 G HA3 0.051 4.012 3.960 0.001 0.000 0.216 45 G C -0.323 174.242 174.900 -0.559 0.000 1.274 45 G CA 0.098 45.030 45.100 -0.280 0.000 0.856 45 G HN 0.452 nan 8.290 nan 0.000 0.555 46 F N -0.350 119.634 119.950 0.058 0.000 2.601 46 F HA 0.467 4.995 4.527 0.001 0.000 0.309 46 F C -0.115 175.757 175.800 0.120 0.000 1.089 46 F CA -1.153 56.868 58.000 0.035 0.000 0.940 46 F CB 1.726 40.739 39.000 0.023 0.000 1.273 46 F HN -0.045 nan 8.300 nan 0.000 0.450 47 N N -0.197 118.669 118.700 0.277 0.000 2.364 47 N HA 0.110 4.850 4.740 0.001 0.000 0.264 47 N C 0.844 176.570 175.510 0.360 0.000 1.263 47 N CA 0.176 53.451 53.050 0.374 0.000 0.959 47 N CB 0.914 39.567 38.487 0.277 0.000 1.204 47 N HN 0.619 nan 8.380 nan 0.000 0.550 48 S N -1.670 113.933 115.700 -0.162 0.000 2.711 48 S HA -0.034 4.436 4.470 0.001 0.000 0.237 48 S C 0.383 174.832 174.600 -0.252 0.000 0.971 48 S CA 0.200 58.280 58.200 -0.199 0.000 0.964 48 S CB -0.743 62.414 63.200 -0.072 0.000 0.775 48 S HN 0.389 nan 8.310 nan 0.000 0.540 49 T N 2.524 116.917 114.554 -0.268 0.000 2.744 49 T HA 0.435 4.786 4.350 0.001 0.000 0.291 49 T C -0.866 173.605 174.700 -0.381 0.000 0.957 49 T CA -0.299 61.650 62.100 -0.251 0.000 1.002 49 T CB 0.267 69.041 68.868 -0.156 0.000 0.919 49 T HN 0.262 nan 8.240 nan 0.000 0.468 50 Y N 2.462 122.674 120.300 -0.147 0.000 2.334 50 Y HA 0.570 5.121 4.550 0.001 0.000 0.328 50 Y C -0.196 175.722 175.900 0.028 0.000 1.130 50 Y CA -0.554 57.577 58.100 0.051 0.000 1.163 50 Y CB 0.962 39.463 38.460 0.069 0.000 1.207 50 Y HN 0.598 nan 8.280 nan 0.000 0.471 51 Y N 1.679 122.239 120.300 0.433 0.000 2.715 51 Y HA 0.602 5.153 4.550 0.002 0.000 0.331 51 Y C -0.981 175.064 175.900 0.242 0.000 1.197 51 Y CA -1.767 56.417 58.100 0.139 0.000 1.079 51 Y CB 1.640 40.067 38.460 -0.056 0.000 1.298 51 Y HN 0.411 nan 8.280 nan 0.000 0.477 52 F N -0.477 119.524 119.950 0.084 0.000 2.588 52 F HA 0.842 5.369 4.527 0.000 0.000 0.310 52 F C -2.031 173.749 175.800 -0.033 0.000 1.082 52 F CA -1.538 56.485 58.000 0.038 0.000 0.929 52 F CB 0.787 39.740 39.000 -0.078 0.000 1.254 52 F HN 0.240 nan 8.300 nan 0.000 0.455 53 L N 2.408 123.817 121.223 0.309 0.000 2.360 53 L HA 0.801 5.142 4.340 0.001 0.000 0.271 53 L C 0.265 177.268 176.870 0.221 0.000 1.057 53 L CA -0.517 54.444 54.840 0.202 0.000 0.803 53 L CB 1.826 44.040 42.059 0.259 0.000 1.207 53 L HN 1.019 nan 8.230 nan 0.000 0.445 54 T N 0.210 114.830 114.554 0.109 0.000 2.648 54 T HA 0.621 4.972 4.350 0.001 0.000 0.304 54 T C -1.331 173.373 174.700 0.008 0.000 1.312 54 T CA -0.118 61.992 62.100 0.016 0.000 1.023 54 T CB 1.336 70.141 68.868 -0.105 0.000 1.612 54 T HN 0.675 nan 8.240 nan 0.000 0.487 55 A N 0.204 122.958 122.820 -0.109 0.000 2.425 55 A HA 0.554 4.875 4.320 0.001 0.000 0.249 55 A C 1.561 179.018 177.584 -0.212 0.000 1.084 55 A CA 0.447 52.374 52.037 -0.183 0.000 0.781 55 A CB -0.166 18.527 19.000 -0.512 0.000 1.019 55 A HN 1.103 nan 8.150 nan 0.000 0.490 56 G N 0.595 109.342 108.800 -0.087 0.000 2.422 56 G HA2 -0.220 3.741 3.960 0.001 0.000 0.218 56 G HA3 -0.220 3.741 3.960 0.001 0.000 0.218 56 G C 1.229 176.020 174.900 -0.182 0.000 1.140 56 G CA 1.171 46.259 45.100 -0.020 0.000 0.775 56 G HN 1.051 nan 8.290 nan 0.000 0.545 57 H N -0.873 117.880 119.070 -0.527 0.000 2.545 57 H HA 0.033 4.589 4.556 0.001 0.000 0.282 57 H C 1.929 177.077 175.328 -0.300 0.000 1.020 57 H CA 1.070 56.599 56.048 -0.866 0.000 1.243 57 H CB -0.628 28.200 29.762 -1.558 0.000 1.377 57 H HN 0.322 nan 8.280 nan 0.000 0.581 58 c N 1.384 119.719 118.600 -0.441 0.000 2.507 58 c HA -0.019 4.552 4.570 0.001 0.000 0.280 58 c C 2.964 177.212 174.090 0.264 0.000 1.345 58 c CA 1.130 57.434 56.329 -0.042 0.000 1.736 58 c CB -0.399 42.071 42.510 -0.067 0.000 2.060 58 c HN 0.812 nan 8.230 nan 0.000 0.498 59 T N -1.022 113.632 114.554 0.167 0.000 3.023 59 T HA -0.052 4.299 4.350 0.001 0.000 0.266 59 T C 0.395 175.212 174.700 0.195 0.000 1.093 59 T CA 0.737 63.014 62.100 0.295 0.000 1.129 59 T CB -0.315 68.638 68.868 0.140 0.000 0.899 59 T HN 0.520 nan 8.240 nan 0.000 0.491 63 A N 0.338 123.175 122.820 0.028 0.000 2.324 63 A HA 0.813 5.134 4.320 0.001 0.000 0.330 63 A C 1.052 178.605 177.584 -0.051 0.000 1.165 63 A CA 0.561 52.551 52.037 -0.079 0.000 0.813 63 A CB 1.292 20.215 19.000 -0.129 0.000 1.197 63 A HN 0.696 nan 8.150 nan 0.000 0.484 64 T N -1.213 113.253 114.554 -0.147 0.000 3.205 64 T HA 0.201 4.552 4.350 0.001 0.000 0.238 64 T C 0.720 175.311 174.700 -0.181 0.000 0.974 64 T CA 1.016 63.058 62.100 -0.096 0.000 1.246 64 T CB -0.445 68.381 68.868 -0.069 0.000 1.007 64 T HN 0.520 nan 8.240 nan 0.000 0.414 65 T N 1.725 116.063 114.554 -0.360 0.000 2.907 65 T HA 0.552 4.902 4.350 0.001 0.000 0.284 65 T C -1.520 172.634 174.700 -0.909 0.000 1.004 65 T CA -0.511 61.240 62.100 -0.582 0.000 1.063 65 T CB 0.918 69.311 68.868 -0.791 0.000 0.992 65 T HN 0.424 nan 8.240 nan 0.000 0.483 66 W N 1.255 122.221 121.300 -0.556 0.000 2.736 66 W HA 0.613 5.275 4.660 0.003 0.000 0.335 66 W C -0.835 175.492 176.519 -0.321 0.000 1.059 66 W CA -0.766 56.442 57.345 -0.227 0.000 1.226 66 W CB 1.240 30.735 29.460 0.058 0.000 1.416 66 W HN 0.491 nan 8.180 nan 0.000 0.505 67 W N 1.280 122.800 121.300 0.368 0.000 2.799 67 W HA 0.715 5.374 4.660 -0.002 0.000 0.349 67 W C 0.012 176.740 176.519 0.349 0.000 1.100 67 W CA -1.472 56.039 57.345 0.277 0.000 1.174 67 W CB 1.409 30.959 29.460 0.151 0.000 1.427 67 W HN 0.427 nan 8.180 nan 0.000 0.547 79 S N -1.014 114.078 115.700 -1.013 0.000 2.442 79 S HA -0.028 4.442 4.470 0.001 0.000 0.236 79 S C 1.640 175.929 174.600 -0.520 0.000 1.007 79 S CA 1.015 58.635 58.200 -0.967 0.000 0.965 79 S CB -0.527 62.360 63.200 -0.522 0.000 0.773 79 S HN 0.878 nan 8.310 nan 0.000 0.504 80 A N 0.972 123.568 122.820 -0.372 0.000 2.167 80 A HA 0.324 4.644 4.320 0.001 0.000 0.214 80 A C 1.116 178.486 177.584 -0.356 0.000 1.151 80 A CA 0.360 52.229 52.037 -0.280 0.000 0.735 80 A CB -0.458 18.437 19.000 -0.176 0.000 0.802 80 A HN 0.357 nan 8.150 nan 0.000 0.467 81 R N -1.248 118.982 120.500 -0.450 0.000 3.423 81 R HA -0.129 4.212 4.340 0.001 0.000 0.271 81 R C 0.909 177.006 176.300 -0.339 0.000 1.093 81 R CA 1.219 56.857 56.100 -0.769 0.000 0.730 81 R CB -2.865 26.623 30.300 -1.354 0.000 1.190 81 R HN 0.767 nan 8.270 nan 0.000 0.437 82 T N -6.810 107.709 114.554 -0.058 0.000 2.990 82 T HA 0.166 4.517 4.350 0.001 0.000 0.250 82 T C 0.665 175.473 174.700 0.180 0.000 1.041 82 T CA 0.480 62.612 62.100 0.054 0.000 1.010 82 T CB 0.644 69.514 68.868 0.004 0.000 1.003 82 T HN 0.114 nan 8.240 nan 0.000 0.499 83 T N 2.946 117.653 114.554 0.255 0.000 2.842 83 T HA 0.600 4.951 4.350 0.001 0.000 0.308 83 T C -0.268 174.650 174.700 0.362 0.000 1.041 83 T CA -0.487 61.764 62.100 0.251 0.000 0.964 83 T CB 1.506 70.480 68.868 0.177 0.000 0.972 83 T HN 0.097 nan 8.240 nan 0.000 0.460 84 V N 5.085 125.156 119.914 0.262 0.000 2.732 84 V HA 0.296 4.417 4.120 0.001 0.000 0.297 84 V C 1.026 177.182 176.094 0.103 0.000 1.060 84 V CA -0.165 62.173 62.300 0.063 0.000 1.038 84 V CB 1.261 33.075 31.823 -0.016 0.000 1.003 84 V HN 0.826 nan 8.190 nan 0.000 0.481 85 L N 2.159 123.430 121.223 0.079 0.000 2.453 85 L HA 0.590 4.931 4.340 0.001 0.000 0.190 85 L C 1.074 178.044 176.870 0.167 0.000 1.093 85 L CA 1.063 56.043 54.840 0.233 0.000 0.834 85 L CB 0.193 42.446 42.059 0.323 0.000 1.090 85 L HN 0.867 nan 8.230 nan 0.000 0.489 86 G N -1.246 107.578 108.800 0.039 0.000 2.348 86 G HA2 0.348 4.309 3.960 0.001 0.000 0.296 86 G HA3 0.348 4.309 3.960 0.001 0.000 0.296 86 G C -1.510 173.358 174.900 -0.053 0.000 1.258 86 G CA -0.355 44.722 45.100 -0.038 0.000 0.868 86 G HN -0.153 nan 8.290 nan 0.000 0.488 87 T N 0.722 115.235 114.554 -0.068 0.000 2.893 87 T HA 0.602 4.953 4.350 0.001 0.000 0.291 87 T C -0.113 174.578 174.700 -0.015 0.000 1.028 87 T CA -0.303 61.785 62.100 -0.020 0.000 0.995 87 T CB 1.577 70.417 68.868 -0.047 0.000 1.051 87 T HN 0.595 nan 8.240 nan 0.000 0.470 88 T N 2.355 116.958 114.554 0.082 0.000 2.871 88 T HA 0.082 4.433 4.350 0.001 0.000 0.296 88 T C 1.035 175.725 174.700 -0.017 0.000 0.998 88 T CA 0.089 62.217 62.100 0.048 0.000 1.162 88 T CB 0.397 69.360 68.868 0.159 0.000 0.947 88 T HN 0.550 nan 8.240 nan 0.000 0.536 89 S N 1.622 117.276 115.700 -0.077 0.000 2.505 89 S HA 0.416 4.887 4.470 0.001 0.000 0.216 89 S C 0.907 175.447 174.600 -0.101 0.000 1.018 89 S CA -0.074 58.086 58.200 -0.067 0.000 0.911 89 S CB 0.610 63.791 63.200 -0.031 0.000 0.818 89 S HN 0.985 nan 8.310 nan 0.000 0.497 90 G N 0.136 108.857 108.800 -0.131 0.000 2.667 90 G HA2 0.568 4.528 3.960 0.001 0.000 0.294 90 G HA3 0.568 4.528 3.960 0.001 0.000 0.294 90 G C -1.219 173.726 174.900 0.076 0.000 1.467 90 G CA -0.240 44.843 45.100 -0.027 0.000 0.852 90 G HN 0.097 nan 8.290 nan 0.000 0.521 100 N N -1.488 117.083 118.700 -0.215 0.000 1.823 100 N HA -0.118 4.623 4.740 0.001 0.000 0.214 100 N C 0.273 175.817 175.510 0.057 0.000 0.706 100 N CA 1.993 55.066 53.050 0.038 0.000 4.239 100 N CB -1.396 37.120 38.487 0.049 0.000 0.705 100 N HN 0.586 nan 8.380 nan 0.000 0.239 101 N N 1.135 119.824 118.700 -0.018 0.000 2.813 101 N HA 0.403 5.144 4.740 0.001 0.000 0.320 101 N C -1.050 174.511 175.510 0.085 0.000 1.315 101 N CA -0.158 52.893 53.050 0.001 0.000 0.871 101 N CB 0.916 39.257 38.487 -0.244 0.000 1.241 101 N HN 0.218 nan 8.380 nan 0.000 0.602 102 D N -0.052 120.431 120.400 0.137 0.000 2.714 102 D HA 0.198 4.839 4.640 0.001 0.000 0.264 102 D C -1.633 174.809 176.300 0.235 0.000 1.231 102 D CA -0.193 53.979 54.000 0.286 0.000 0.802 102 D CB -0.283 40.778 40.800 0.435 0.000 1.319 102 D HN 0.449 nan 8.370 nan 0.000 0.528 103 Y N -0.994 119.422 120.300 0.193 0.000 2.597 103 Y HA 0.878 5.428 4.550 0.001 0.000 0.340 103 Y C -0.314 175.691 175.900 0.175 0.000 1.097 103 Y CA -1.356 56.837 58.100 0.156 0.000 1.037 103 Y CB 1.237 39.791 38.460 0.156 0.000 1.305 103 Y HN 0.061 nan 8.280 nan 0.000 0.463 104 G N 1.008 110.046 108.800 0.397 0.000 2.692 104 G HA2 0.629 4.590 3.960 0.001 0.000 0.291 104 G HA3 0.629 4.590 3.960 0.001 0.000 0.291 104 G C -2.427 172.523 174.900 0.083 0.000 1.423 104 G CA -0.961 44.282 45.100 0.237 0.000 0.843 104 G HN 1.034 nan 8.290 nan 0.000 0.486 105 I N 0.149 120.611 120.570 -0.179 0.000 2.686 105 I HA 0.707 4.878 4.170 0.001 0.000 0.295 105 I C -1.277 174.571 176.117 -0.448 0.000 1.114 105 I CA -1.018 60.041 61.300 -0.401 0.000 1.038 105 I CB 2.314 39.829 38.000 -0.809 0.000 1.238 105 I HN 0.343 nan 8.210 nan 0.000 0.420 106 V N 6.945 126.461 119.914 -0.664 0.000 2.531 106 V HA 0.491 4.612 4.120 0.001 0.000 0.301 106 V C -0.185 175.587 176.094 -0.536 0.000 1.034 106 V CA -0.688 61.158 62.300 -0.756 0.000 0.865 106 V CB 1.757 32.640 31.823 -1.567 0.000 0.995 106 V HN 0.714 nan 8.190 nan 0.000 0.424 107 R N 3.201 123.544 120.500 -0.262 0.000 2.265 107 R HA 0.365 4.706 4.340 0.001 0.000 0.314 107 R C -1.144 174.996 176.300 -0.266 0.000 1.053 107 R CA -0.453 55.466 56.100 -0.301 0.000 0.931 107 R CB 0.475 30.629 30.300 -0.244 0.000 1.024 107 R HN 0.635 nan 8.270 nan 0.000 0.457 108 Y N 2.364 122.562 120.300 -0.169 0.000 2.526 108 Y HA -0.028 4.522 4.550 0.000 0.000 0.330 108 Y C 1.581 177.444 175.900 -0.062 0.000 1.156 108 Y CA 0.887 58.964 58.100 -0.038 0.000 1.419 108 Y CB 1.510 39.992 38.460 0.036 0.000 1.250 108 Y HN 0.743 nan 8.280 nan 0.000 0.540 109 T N -1.935 112.707 114.554 0.146 0.000 2.959 109 T HA 0.074 4.425 4.350 0.001 0.000 0.254 109 T C 0.402 175.152 174.700 0.083 0.000 1.003 109 T CA -0.366 61.773 62.100 0.066 0.000 0.950 109 T CB 0.026 68.902 68.868 0.013 0.000 1.090 109 T HN 0.432 nan 8.240 nan 0.000 0.503 110 N N 3.162 121.949 118.700 0.145 0.000 2.405 110 N HA 0.084 4.825 4.740 0.001 0.000 0.260 110 N C 1.249 176.784 175.510 0.040 0.000 1.152 110 N CA 0.503 53.614 53.050 0.103 0.000 0.948 110 N CB 1.629 40.206 38.487 0.150 0.000 1.111 110 N HN 0.469 nan 8.380 nan 0.000 0.485 111 T N -0.749 113.810 114.554 0.009 0.000 3.067 111 T HA -0.082 4.268 4.350 0.001 0.000 0.261 111 T C 1.511 176.174 174.700 -0.061 0.000 1.110 111 T CA 1.399 63.482 62.100 -0.030 0.000 1.113 111 T CB -0.203 68.656 68.868 -0.014 0.000 0.917 111 T HN 0.526 nan 8.240 nan 0.000 0.499 112 T N -0.959 113.570 114.554 -0.043 0.000 3.015 112 T HA 0.380 4.731 4.350 0.001 0.000 0.250 112 T C 0.787 175.447 174.700 -0.067 0.000 1.057 112 T CA -0.549 61.521 62.100 -0.050 0.000 1.066 112 T CB -0.495 68.360 68.868 -0.022 0.000 0.959 112 T HN 0.459 nan 8.240 nan 0.000 0.488 113 I N 3.837 124.370 120.570 -0.061 0.000 2.710 113 I HA 0.215 4.385 4.170 0.001 0.000 0.286 113 I C -2.335 173.699 176.117 -0.139 0.000 1.181 113 I CA -2.416 58.847 61.300 -0.062 0.000 1.430 113 I CB 0.996 38.995 38.000 -0.002 0.000 1.367 113 I HN 0.050 nan 8.210 nan 0.000 0.577 114 P HA 0.111 nan 4.420 nan 0.000 0.271 114 P C -1.526 175.678 177.300 -0.159 0.000 1.216 114 P CA 0.002 63.026 63.100 -0.127 0.000 0.771 114 P CB 0.309 31.967 31.700 -0.069 0.000 0.864 115 K N 2.379 122.651 120.400 -0.213 0.000 2.602 115 K HA 0.215 4.535 4.320 0.001 0.000 0.201 115 K C -0.637 175.975 176.600 0.020 0.000 1.070 115 K CA -0.456 55.726 56.287 -0.176 0.000 1.026 115 K CB 0.312 32.552 32.500 -0.433 0.000 1.534 115 K HN 0.373 nan 8.250 nan 0.000 0.560 116 D N 1.022 121.422 120.400 -0.001 0.000 2.458 116 D HA -0.016 4.625 4.640 0.001 0.000 0.243 116 D C 0.967 177.223 176.300 -0.074 0.000 1.146 116 D CA 0.274 54.274 54.000 -0.001 0.000 0.877 116 D CB 1.292 42.074 40.800 -0.029 0.000 1.176 116 D HN 0.555 nan 8.370 nan 0.000 0.461 117 G N 1.453 110.161 108.800 -0.154 0.000 3.581 117 G HA2 0.253 4.214 3.960 0.001 0.000 0.255 117 G HA3 0.253 4.214 3.960 0.001 0.000 0.255 117 G C 0.468 175.248 174.900 -0.200 0.000 1.121 117 G CA -0.169 44.665 45.100 -0.444 0.000 1.739 117 G HN 0.511 nan 8.290 nan 0.000 0.646 118 T N -3.660 110.813 114.554 -0.135 0.000 2.804 118 T HA 0.613 4.964 4.350 0.001 0.000 0.290 118 T C -1.084 173.526 174.700 -0.150 0.000 1.099 118 T CA -0.777 61.250 62.100 -0.122 0.000 1.011 118 T CB 2.447 71.255 68.868 -0.100 0.000 1.291 118 T HN 0.047 nan 8.240 nan 0.000 0.523 119 V N 1.922 121.699 119.914 -0.228 0.000 2.305 119 V HA 0.651 4.772 4.120 0.001 0.000 0.275 119 V C 1.265 177.233 176.094 -0.210 0.000 1.020 119 V CA 0.452 62.573 62.300 -0.297 0.000 0.811 119 V CB -0.075 31.392 31.823 -0.593 0.000 1.031 119 V HN 1.602 nan 8.190 nan 0.000 0.439 120 G N 5.006 113.728 108.800 -0.130 0.000 2.591 120 G HA2 -0.234 3.727 3.960 0.001 0.000 0.298 120 G HA3 -0.234 3.727 3.960 0.001 0.000 0.298 120 G C 1.046 175.901 174.900 -0.074 0.000 1.195 120 G CA 0.513 45.567 45.100 -0.078 0.000 0.989 120 G HN 1.292 nan 8.290 nan 0.000 0.551 121 G N -0.097 108.671 108.800 -0.054 0.000 2.623 121 G HA2 0.321 4.282 3.960 0.001 0.000 0.214 121 G HA3 0.321 4.282 3.960 0.001 0.000 0.214 121 G C 0.903 175.769 174.900 -0.058 0.000 1.138 121 G CA 1.399 46.472 45.100 -0.044 0.000 0.794 121 G HN 0.852 nan 8.290 nan 0.000 0.535 122 Q N 1.630 121.375 119.800 -0.092 0.000 2.281 122 Q HA 0.192 4.533 4.340 0.001 0.000 0.267 122 Q C -0.517 175.406 176.000 -0.129 0.000 1.053 122 Q CA -0.387 55.351 55.803 -0.109 0.000 0.905 122 Q CB 0.560 29.201 28.738 -0.163 0.000 1.195 122 Q HN 0.170 nan 8.270 nan 0.000 0.398 123 D N 3.421 123.779 120.400 -0.069 0.000 2.414 123 D HA 0.122 4.763 4.640 0.001 0.000 0.242 123 D C -0.602 175.659 176.300 -0.064 0.000 1.129 123 D CA -0.036 53.928 54.000 -0.060 0.000 0.885 123 D CB 0.546 41.330 40.800 -0.026 0.000 1.198 123 D HN 0.479 nan 8.370 nan 0.000 0.437 124 I N 2.977 123.508 120.570 -0.066 0.000 2.406 124 I HA 0.129 4.299 4.170 0.001 0.000 0.290 124 I C 1.211 177.299 176.117 -0.048 0.000 0.999 124 I CA -0.294 60.976 61.300 -0.051 0.000 1.124 124 I CB 1.316 39.294 38.000 -0.035 0.000 1.289 124 I HN 0.593 nan 8.210 nan 0.000 0.441 125 T N 0.517 115.052 114.554 -0.031 0.000 3.004 125 T HA 0.278 4.628 4.350 0.001 0.000 0.266 125 T C 0.444 175.129 174.700 -0.024 0.000 0.986 125 T CA 0.177 62.267 62.100 -0.016 0.000 0.902 125 T CB 0.267 69.135 68.868 -0.000 0.000 1.118 125 T HN 0.630 nan 8.240 nan 0.000 0.522 126 S N -0.123 115.547 115.700 -0.049 0.000 2.655 126 S HA 0.797 5.267 4.470 0.001 0.000 0.266 126 S C -1.494 173.044 174.600 -0.103 0.000 1.149 126 S CA -0.646 57.518 58.200 -0.060 0.000 0.818 126 S CB 1.107 64.286 63.200 -0.034 0.000 1.130 126 S HN 0.914 nan 8.310 nan 0.000 0.476 127 A N 0.034 122.791 122.820 -0.104 0.000 2.380 127 A HA 1.049 5.370 4.320 0.001 0.000 0.315 127 A C -0.145 177.394 177.584 -0.076 0.000 1.101 127 A CA -0.477 51.482 52.037 -0.131 0.000 0.771 127 A CB 1.221 20.124 19.000 -0.163 0.000 1.287 127 A HN 2.197 nan 8.150 nan 0.000 0.436 128 A N 1.076 123.857 122.820 -0.064 0.000 2.602 128 A HA 0.727 5.048 4.320 0.001 0.000 0.290 128 A C -1.103 176.465 177.584 -0.026 0.000 1.114 128 A CA -0.847 51.168 52.037 -0.036 0.000 0.683 128 A CB 0.973 19.959 19.000 -0.025 0.000 1.281 128 A HN 0.728 nan 8.150 nan 0.000 0.416 129 N N 0.665 119.356 118.700 -0.015 0.000 2.518 129 N HA 0.516 5.257 4.740 0.001 0.000 0.283 129 N C 0.141 175.651 175.510 -0.000 0.000 1.119 129 N CA 0.240 53.288 53.050 -0.003 0.000 0.983 129 N CB 1.758 40.245 38.487 0.000 0.000 1.139 129 N HN 0.887 nan 8.380 nan 0.000 0.465 130 A N 1.130 123.955 122.820 0.009 0.000 2.386 130 A HA 0.477 4.798 4.320 0.001 0.000 0.248 130 A C 0.454 178.042 177.584 0.007 0.000 1.082 130 A CA -0.108 51.931 52.037 0.004 0.000 0.789 130 A CB 0.065 19.074 19.000 0.014 0.000 1.025 130 A HN 0.692 nan 8.150 nan 0.000 0.490 131 T N -1.442 113.112 114.554 -0.001 0.000 2.903 131 T HA 0.540 4.891 4.350 0.001 0.000 0.299 131 T C -0.457 174.243 174.700 -0.000 0.000 1.093 131 T CA -0.754 61.347 62.100 0.003 0.000 1.002 131 T CB 0.917 69.784 68.868 -0.002 0.000 1.127 131 T HN 0.612 nan 8.240 nan 0.000 0.488 132 V N 2.367 122.285 119.914 0.005 0.000 2.599 132 V HA 0.423 4.544 4.120 0.001 0.000 0.300 132 V C 1.769 177.860 176.094 -0.005 0.000 1.034 132 V CA 1.628 63.930 62.300 0.003 0.000 1.115 132 V CB 0.017 31.845 31.823 0.009 0.000 0.934 132 V HN 1.573 nan 8.190 nan 0.000 0.485 133 G N 4.066 112.860 108.800 -0.011 0.000 2.175 133 G HA2 -0.271 3.690 3.960 0.001 0.000 0.244 133 G HA3 -0.271 3.690 3.960 0.001 0.000 0.244 133 G C 0.234 175.120 174.900 -0.023 0.000 0.982 133 G CA 0.216 45.307 45.100 -0.015 0.000 0.641 133 G HN 0.676 nan 8.290 nan 0.000 0.527 134 M N 1.690 121.274 119.600 -0.028 0.000 2.239 134 M HA 0.573 5.054 4.480 0.001 0.000 0.348 134 M C 0.796 177.063 176.300 -0.056 0.000 1.239 134 M CA 0.330 55.607 55.300 -0.038 0.000 1.114 134 M CB 0.652 33.229 32.600 -0.039 0.000 1.641 134 M HN 0.703 nan 8.290 nan 0.000 0.453 135 A N 5.629 128.414 122.820 -0.058 0.000 2.362 135 A HA 0.572 4.892 4.320 0.001 0.000 0.276 135 A C -0.531 176.984 177.584 -0.115 0.000 1.153 135 A CA -0.564 51.428 52.037 -0.076 0.000 0.813 135 A CB -0.024 18.939 19.000 -0.062 0.000 1.081 135 A HN 0.865 nan 8.150 nan 0.000 0.507 136 V N 0.063 119.884 119.914 -0.155 0.000 3.141 136 V HA 0.957 5.078 4.120 0.001 0.000 0.312 136 V C -0.280 175.633 176.094 -0.302 0.000 1.157 136 V CA -0.605 61.551 62.300 -0.239 0.000 1.041 136 V CB 1.731 33.396 31.823 -0.263 0.000 1.071 136 V HN 0.772 nan 8.190 nan 0.000 0.441 137 T N 1.829 116.092 114.554 -0.485 0.000 2.912 137 T HA 0.649 5.000 4.350 0.001 0.000 0.299 137 T C -0.798 173.640 174.700 -0.438 0.000 1.052 137 T CA -0.555 61.233 62.100 -0.519 0.000 0.996 137 T CB 1.926 70.253 68.868 -0.901 0.000 1.070 137 T HN 1.013 nan 8.240 nan 0.000 0.465 138 R N 1.574 122.000 120.500 -0.122 0.000 2.711 138 R HA 0.714 5.055 4.340 0.001 0.000 0.284 138 R C -1.003 175.395 176.300 0.164 0.000 0.968 138 R CA -0.904 55.241 56.100 0.075 0.000 0.924 138 R CB 1.574 31.996 30.300 0.203 0.000 1.162 138 R HN 0.628 nan 8.270 nan 0.000 0.465 139 R N 1.998 122.613 120.500 0.191 0.000 2.561 139 R HA 0.546 4.886 4.340 0.001 0.000 0.297 139 R C -1.383 174.965 176.300 0.079 0.000 0.969 139 R CA -0.541 55.644 56.100 0.141 0.000 0.879 139 R CB 2.084 32.459 30.300 0.125 0.000 1.178 139 R HN 0.817 nan 8.270 nan 0.000 0.445 140 G N 0.020 108.864 108.800 0.073 0.000 2.672 140 G HA2 0.220 4.181 3.960 0.001 0.000 0.292 140 G HA3 0.220 4.181 3.960 0.001 0.000 0.292 140 G C 0.271 175.180 174.900 0.015 0.000 1.375 140 G CA -0.398 44.721 45.100 0.031 0.000 0.890 140 G HN 0.606 nan 8.290 nan 0.000 0.476 141 S N -0.820 114.869 115.700 -0.019 0.000 2.481 141 S HA -0.038 4.433 4.470 0.001 0.000 0.231 141 S C 1.693 176.293 174.600 0.001 0.000 0.996 141 S CA 1.872 60.058 58.200 -0.023 0.000 0.942 141 S CB -0.020 63.137 63.200 -0.072 0.000 0.768 141 S HN 0.427 nan 8.310 nan 0.000 0.520 142 T N 2.010 116.569 114.554 0.008 0.000 2.925 142 T HA 0.137 4.488 4.350 0.001 0.000 0.245 142 T C 1.174 175.899 174.700 0.042 0.000 1.025 142 T CA 1.198 63.310 62.100 0.019 0.000 1.149 142 T CB -0.252 68.620 68.868 0.007 0.000 0.866 142 T HN 0.772 nan 8.240 nan 0.000 0.437 157 T N 1.729 116.307 114.554 0.041 0.000 2.767 157 T HA 0.699 5.050 4.350 0.001 0.000 0.284 157 T C -0.943 173.632 174.700 -0.209 0.000 0.973 157 T CA -0.112 61.994 62.100 0.010 0.000 0.996 157 T CB 0.614 69.480 68.868 -0.003 0.000 0.927 157 T HN 0.440 nan 8.240 nan 0.000 0.456 158 H N 0.883 119.961 119.070 0.013 0.000 2.806 158 H HA 0.515 5.072 4.556 0.001 0.000 0.367 158 H C -0.622 174.682 175.328 -0.039 0.000 1.136 158 H CA -0.681 55.366 56.048 -0.003 0.000 1.178 158 H CB 2.287 32.059 29.762 0.017 0.000 1.718 158 H HN 0.496 nan 8.280 nan 0.000 0.540 159 S N 0.221 115.945 115.700 0.041 0.000 2.689 159 S HA 0.850 5.320 4.470 0.001 0.000 0.306 159 S C 0.332 174.924 174.600 -0.013 0.000 1.104 159 S CA -0.203 57.976 58.200 -0.034 0.000 0.973 159 S CB 2.449 65.605 63.200 -0.074 0.000 1.121 159 S HN 0.926 nan 8.310 nan 0.000 0.523 160 G N 0.332 109.102 108.800 -0.051 0.000 2.393 160 G HA2 0.534 4.494 3.960 0.001 0.000 0.264 160 G HA3 0.534 4.494 3.960 0.001 0.000 0.264 160 G C -1.694 173.170 174.900 -0.060 0.000 1.221 160 G CA -0.525 44.554 45.100 -0.036 0.000 0.912 160 G HN 0.734 nan 8.290 nan 0.000 0.483 161 S N -1.497 114.173 115.700 -0.050 0.000 2.595 161 S HA 0.671 5.142 4.470 0.001 0.000 0.281 161 S C -0.608 173.962 174.600 -0.051 0.000 1.117 161 S CA -0.563 57.604 58.200 -0.055 0.000 0.873 161 S CB 1.947 65.125 63.200 -0.038 0.000 1.108 161 S HN 0.820 nan 8.310 nan 0.000 0.477 162 V N 2.652 122.536 119.914 -0.050 0.000 2.508 162 V HA 0.239 4.360 4.120 0.001 0.000 0.281 162 V C 1.445 177.528 176.094 -0.017 0.000 1.041 162 V CA 0.358 62.639 62.300 -0.032 0.000 1.016 162 V CB 0.677 32.484 31.823 -0.027 0.000 0.984 162 V HN 1.190 nan 8.190 nan 0.000 0.478 163 T N 1.040 115.585 114.554 -0.014 0.000 2.990 163 T HA 0.625 4.976 4.350 0.001 0.000 0.250 163 T C 0.348 175.054 174.700 0.009 0.000 1.041 163 T CA 0.474 62.568 62.100 -0.009 0.000 1.010 163 T CB 0.532 69.386 68.868 -0.024 0.000 1.003 163 T HN 1.071 nan 8.240 nan 0.000 0.499 164 A N 0.374 123.209 122.820 0.026 0.000 2.597 164 A HA 0.705 5.026 4.320 0.001 0.000 0.292 164 A C -1.864 175.767 177.584 0.079 0.000 1.057 164 A CA -0.995 51.073 52.037 0.052 0.000 0.674 164 A CB 0.714 19.754 19.000 0.067 0.000 1.278 164 A HN 0.297 nan 8.150 nan 0.000 0.416 165 L N 0.118 121.390 121.223 0.081 0.000 2.301 165 L HA 0.548 4.889 4.340 0.001 0.000 0.264 165 L C 0.248 177.181 176.870 0.104 0.000 1.016 165 L CA -0.924 53.972 54.840 0.094 0.000 0.821 165 L CB 1.658 43.758 42.059 0.068 0.000 1.346 165 L HN 0.998 nan 8.230 nan 0.000 0.429 166 N N -0.429 118.339 118.700 0.113 0.000 2.735 166 N HA -0.179 4.561 4.740 0.001 0.000 0.248 166 N C -0.375 175.203 175.510 0.113 0.000 1.083 166 N CA 0.501 53.615 53.050 0.107 0.000 0.703 166 N CB -0.871 37.663 38.487 0.078 0.000 1.005 166 N HN 0.699 nan 8.380 nan 0.000 0.550 167 A N 0.003 122.908 122.820 0.141 0.000 2.340 167 A HA 0.568 4.889 4.320 0.001 0.000 0.268 167 A C 0.628 178.216 177.584 0.006 0.000 1.100 167 A CA 0.107 52.216 52.037 0.120 0.000 0.803 167 A CB 0.708 19.874 19.000 0.276 0.000 1.043 167 A HN 0.171 nan 8.150 nan 0.000 0.488 168 T N 1.673 116.185 114.554 -0.071 0.000 2.795 168 T HA 0.514 4.864 4.350 0.001 0.000 0.282 168 T C -0.473 173.966 174.700 -0.435 0.000 0.980 168 T CA -0.191 61.785 62.100 -0.207 0.000 1.012 168 T CB 0.881 69.694 68.868 -0.092 0.000 0.936 168 T HN 0.443 nan 8.240 nan 0.000 0.457 169 V N 4.276 123.811 119.914 -0.631 0.000 2.444 169 V HA 0.454 4.575 4.120 0.001 0.000 0.294 169 V C -0.119 175.491 176.094 -0.806 0.000 1.022 169 V CA -1.095 60.689 62.300 -0.860 0.000 0.850 169 V CB 1.672 32.779 31.823 -1.193 0.000 0.992 169 V HN 0.745 nan 8.190 nan 0.000 0.426 170 N N 3.061 121.390 118.700 -0.619 0.000 2.485 170 N HA 0.303 5.043 4.740 0.001 0.000 0.243 170 N C -0.177 175.111 175.510 -0.370 0.000 0.987 170 N CA -0.371 52.415 53.050 -0.439 0.000 0.940 170 N CB 0.828 39.159 38.487 -0.260 0.000 1.122 170 N HN 0.549 nan 8.380 nan 0.000 0.509 171 Y N 2.182 122.402 120.300 -0.134 0.000 2.490 171 Y HA 0.305 4.856 4.550 0.002 0.000 0.281 171 Y C 1.661 177.529 175.900 -0.054 0.000 1.174 171 Y CA 0.388 58.443 58.100 -0.075 0.000 1.295 171 Y CB -0.339 38.112 38.460 -0.016 0.000 1.062 171 Y HN 0.700 nan 8.280 nan 0.000 0.522 172 G N -0.762 108.062 108.800 0.040 0.000 2.758 172 G HA2 0.174 4.134 3.960 0.001 0.000 0.686 172 G HA3 0.174 4.134 3.960 0.001 0.000 0.686 172 G C 0.614 175.528 174.900 0.024 0.000 1.389 172 G CA -0.369 44.742 45.100 0.019 0.000 0.845 172 G HN 0.991 nan 8.290 nan 0.000 0.572 173 G N -0.977 107.828 108.800 0.008 0.000 2.258 173 G HA2 0.348 4.309 3.960 0.001 0.000 0.274 173 G HA3 0.348 4.309 3.960 0.001 0.000 0.274 173 G C 2.036 176.934 174.900 -0.004 0.000 1.021 173 G CA 1.117 46.222 45.100 0.008 0.000 0.798 173 G HN 3.162 nan 8.290 nan 0.000 0.507 174 G N -1.276 107.510 108.800 -0.023 0.000 2.176 174 G HA2 -0.240 3.720 3.960 0.001 0.000 0.253 174 G HA3 -0.240 3.720 3.960 0.001 0.000 0.253 174 G C 0.059 174.910 174.900 -0.081 0.000 0.979 174 G CA 0.522 45.597 45.100 -0.042 0.000 0.641 174 G HN 0.811 nan 8.290 nan 0.000 0.530 175 D N 1.236 121.594 120.400 -0.071 0.000 2.517 175 D HA 0.435 5.076 4.640 0.001 0.000 0.220 175 D C 0.322 176.519 176.300 -0.173 0.000 1.158 175 D CA 0.164 54.081 54.000 -0.138 0.000 0.992 175 D CB 1.082 41.896 40.800 0.023 0.000 1.058 175 D HN 0.203 nan 8.370 nan 0.000 0.516 176 V N 1.748 121.493 119.914 -0.282 0.000 2.435 176 V HA 0.401 4.522 4.120 0.001 0.000 0.290 176 V C 0.488 176.223 176.094 -0.598 0.000 1.030 176 V CA -0.945 61.082 62.300 -0.454 0.000 0.881 176 V CB 1.889 33.427 31.823 -0.475 0.000 0.983 176 V HN 0.238 nan 8.190 nan 0.000 0.445 177 V N 2.533 122.066 119.914 -0.635 0.000 2.628 177 V HA 0.753 4.874 4.120 0.001 0.000 0.306 177 V C -1.275 174.469 176.094 -0.582 0.000 1.045 177 V CA -0.682 61.353 62.300 -0.442 0.000 0.905 177 V CB 1.540 33.307 31.823 -0.093 0.000 0.997 177 V HN 0.663 nan 8.190 nan 0.000 0.436 178 Y N 1.509 121.776 120.300 -0.055 0.000 2.587 178 Y HA 0.779 5.330 4.550 0.001 0.000 0.337 178 Y C 1.256 177.165 175.900 0.015 0.000 1.065 178 Y CA -0.086 57.991 58.100 -0.038 0.000 1.126 178 Y CB 1.995 40.434 38.460 -0.036 0.000 1.279 178 Y HN 1.179 nan 8.280 nan 0.000 0.489 179 G N 1.236 110.154 108.800 0.196 0.000 2.198 179 G HA2 -0.227 3.734 3.960 0.001 0.000 0.260 179 G HA3 -0.227 3.734 3.960 0.001 0.000 0.260 179 G C -0.304 174.691 174.900 0.158 0.000 1.025 179 G CA -0.273 44.918 45.100 0.153 0.000 0.769 179 G HN 0.258 nan 8.290 nan 0.000 0.507 180 M N -0.282 119.414 119.600 0.159 0.000 2.288 180 M HA 0.471 4.952 4.480 0.001 0.000 0.334 180 M C 1.013 177.480 176.300 0.277 0.000 1.150 180 M CA -0.936 54.501 55.300 0.227 0.000 1.118 180 M CB 0.723 33.455 32.600 0.220 0.000 1.501 180 M HN 0.092 nan 8.290 nan 0.000 0.462 181 I N 2.009 122.766 120.570 0.312 0.000 2.371 181 I HA 0.268 4.439 4.170 0.001 0.000 0.290 181 I C 0.652 176.949 176.117 0.301 0.000 1.028 181 I CA -0.252 61.208 61.300 0.267 0.000 1.345 181 I CB 0.544 38.690 38.000 0.243 0.000 1.407 181 I HN 0.552 nan 8.210 nan 0.000 0.501 182 R N 5.114 125.713 120.500 0.166 0.000 2.368 182 R HA 0.601 4.942 4.340 0.001 0.000 0.302 182 R C -0.515 175.749 176.300 -0.060 0.000 1.002 182 R CA -0.214 55.837 56.100 -0.082 0.000 0.929 182 R CB 1.358 31.615 30.300 -0.071 0.000 1.073 182 R HN 0.834 nan 8.270 nan 0.000 0.464 183 T N 0.230 114.715 114.554 -0.114 0.000 2.812 183 T HA 0.389 4.739 4.350 0.001 0.000 0.294 183 T C -0.720 173.940 174.700 -0.067 0.000 1.159 183 T CA -1.108 60.975 62.100 -0.027 0.000 1.008 183 T CB 1.445 70.366 68.868 0.088 0.000 1.289 183 T HN 0.696 nan 8.240 nan 0.000 0.514 191 c N 2.544 121.146 118.600 0.003 0.000 2.480 191 c HA 0.775 5.346 4.570 0.001 0.000 0.344 191 c C -2.310 171.740 174.090 -0.066 0.000 1.380 191 c CA -1.728 54.564 56.329 -0.062 0.000 2.386 191 c CB 0.220 42.644 42.510 -0.143 0.000 2.210 191 c HN 0.672 nan 8.230 nan 0.000 0.640 192 P HA 0.410 nan 4.420 nan 0.000 0.276 192 P C 0.826 178.120 177.300 -0.010 0.000 1.253 192 P CA 2.067 65.157 63.100 -0.016 0.000 0.766 192 P CB 0.613 32.304 31.700 -0.014 0.000 0.845 193 G N 3.402 112.197 108.800 -0.008 0.000 2.278 193 G HA2 -0.193 3.768 3.960 0.001 0.000 0.210 193 G HA3 -0.193 3.768 3.960 0.001 0.000 0.210 193 G C 0.842 175.727 174.900 -0.026 0.000 1.000 193 G CA -0.192 44.896 45.100 -0.020 0.000 0.635 193 G HN 0.438 nan 8.290 nan 0.000 0.495 194 D N 1.273 121.666 120.400 -0.013 0.000 2.347 194 D HA 0.200 4.841 4.640 0.001 0.000 0.213 194 D C 1.424 177.721 176.300 -0.004 0.000 0.985 194 D CA 0.758 54.755 54.000 -0.006 0.000 0.879 194 D CB 0.064 40.867 40.800 0.005 0.000 0.919 194 D HN 0.342 nan 8.370 nan 0.000 0.526 195 S N -0.628 115.075 115.700 0.006 0.000 2.573 195 S HA 0.240 4.710 4.470 0.001 0.000 0.297 195 S C 1.572 176.144 174.600 -0.047 0.000 1.280 195 S CA 0.913 59.127 58.200 0.024 0.000 1.061 195 S CB 0.682 63.959 63.200 0.128 0.000 0.812 195 S HN 0.489 nan 8.310 nan 0.000 0.500 196 G N 2.455 111.232 108.800 -0.040 0.000 2.212 196 G HA2 -0.220 3.741 3.960 0.001 0.000 0.266 196 G HA3 -0.220 3.741 3.960 0.001 0.000 0.266 196 G C 0.465 175.345 174.900 -0.034 0.000 0.978 196 G CA 0.117 45.188 45.100 -0.049 0.000 0.632 196 G HN 1.151 nan 8.290 nan 0.000 0.537 197 G N 0.872 109.660 108.800 -0.020 0.000 2.636 197 G HA2 0.540 4.500 3.960 0.001 0.000 0.246 197 G HA3 0.540 4.500 3.960 0.001 0.000 0.246 197 G C -1.633 173.252 174.900 -0.026 0.000 1.216 197 G CA -0.123 44.946 45.100 -0.053 0.000 0.854 197 G HN 0.352 nan 8.290 nan 0.000 0.572 198 P HA 0.226 nan 4.420 nan 0.000 0.275 198 P C -0.848 176.519 177.300 0.111 0.000 1.228 198 P CA -0.461 62.462 63.100 -0.294 0.000 0.786 198 P CB 1.692 32.887 31.700 -0.842 0.000 0.927 199 L N 5.204 126.550 121.223 0.205 0.000 2.325 199 L HA 0.505 4.846 4.340 0.001 0.000 0.281 199 L C -0.898 176.115 176.870 0.238 0.000 1.004 199 L CA -0.736 54.102 54.840 -0.002 0.000 0.823 199 L CB 0.562 42.318 42.059 -0.505 0.000 1.236 199 L HN 0.367 nan 8.230 nan 0.000 0.415 200 Y N 1.745 122.063 120.300 0.030 0.000 2.634 200 Y HA 0.832 5.383 4.550 0.001 0.000 0.340 200 Y C -0.791 175.109 175.900 0.001 0.000 1.058 200 Y CA -1.490 56.657 58.100 0.079 0.000 1.081 200 Y CB 1.707 40.261 38.460 0.156 0.000 1.295 200 Y HN 0.432 nan 8.280 nan 0.000 0.487 201 S N 1.637 117.403 115.700 0.110 0.000 2.620 201 S HA 0.614 5.085 4.470 0.001 0.000 0.244 201 S C -0.201 174.454 174.600 0.092 0.000 1.192 201 S CA 0.173 58.365 58.200 -0.013 0.000 1.148 201 S CB -0.436 62.743 63.200 -0.035 0.000 1.106 201 S HN 2.029 nan 8.310 nan 0.000 0.474 208 R N 1.541 122.091 120.500 0.083 0.000 2.346 208 R HA 0.816 5.157 4.340 0.001 0.000 0.311 208 R C 0.025 176.362 176.300 0.062 0.000 0.983 208 R CA -0.320 55.801 56.100 0.035 0.000 0.880 208 R CB 1.499 31.811 30.300 0.020 0.000 1.100 208 R HN 0.405 nan 8.270 nan 0.000 0.453 209 A N 4.132 126.902 122.820 -0.085 0.000 2.362 209 A HA 0.260 4.581 4.320 0.001 0.000 0.276 209 A C 0.727 178.248 177.584 -0.105 0.000 1.153 209 A CA -0.366 51.536 52.037 -0.225 0.000 0.813 209 A CB 0.207 18.603 19.000 -1.006 0.000 1.081 209 A HN 0.702 nan 8.150 nan 0.000 0.507 210 I N 1.364 121.977 120.570 0.071 0.000 3.443 210 I HA 0.271 4.441 4.170 0.001 0.000 0.277 210 I C 1.195 177.375 176.117 0.105 0.000 1.169 210 I CA 1.271 62.599 61.300 0.046 0.000 1.419 210 I CB -0.781 37.225 38.000 0.010 0.000 1.331 210 I HN 0.705 nan 8.210 nan 0.000 0.458 211 G N 1.197 110.138 108.800 0.236 0.000 2.606 211 G HA2 0.661 4.622 3.960 0.001 0.000 0.300 211 G HA3 0.661 4.622 3.960 0.001 0.000 0.300 211 G C -1.856 173.323 174.900 0.465 0.000 1.360 211 G CA -0.484 44.804 45.100 0.314 0.000 0.783 211 G HN -0.036 nan 8.290 nan 0.000 0.484 212 L N 0.648 122.155 121.223 0.472 0.000 2.362 212 L HA 0.458 4.798 4.340 0.001 0.000 0.275 212 L C 0.180 177.300 176.870 0.417 0.000 0.998 212 L CA -0.827 54.251 54.840 0.397 0.000 0.820 212 L CB 2.343 44.581 42.059 0.298 0.000 1.270 212 L HN 0.463 nan 8.230 nan 0.000 0.415 213 T N 0.614 115.354 114.554 0.310 0.000 2.867 213 T HA 0.019 4.370 4.350 0.001 0.000 0.297 213 T C 0.803 175.497 174.700 -0.010 0.000 0.989 213 T CA 0.257 62.336 62.100 -0.036 0.000 1.159 213 T CB 1.290 70.160 68.868 0.004 0.000 0.928 213 T HN 0.774 nan 8.240 nan 0.000 0.538 214 S N 2.177 117.834 115.700 -0.071 0.000 2.811 214 S HA 0.608 5.079 4.470 0.001 0.000 0.237 214 S C 0.821 175.474 174.600 0.089 0.000 1.038 214 S CA 0.630 58.921 58.200 0.151 0.000 0.881 214 S CB 0.109 63.467 63.200 0.263 0.000 0.815 214 S HN 1.063 nan 8.310 nan 0.000 0.582 215 G N -1.478 107.382 108.800 0.101 0.000 2.340 215 G HA2 0.534 4.495 3.960 0.001 0.000 0.299 215 G HA3 0.534 4.495 3.960 0.001 0.000 0.299 215 G C -0.213 174.846 174.900 0.265 0.000 1.291 215 G CA 0.041 45.220 45.100 0.132 0.000 0.841 215 G HN 1.274 nan 8.290 nan 0.000 0.500 216 G N -1.241 107.722 108.800 0.272 0.000 2.513 216 G HA2 0.730 4.691 3.960 0.001 0.000 0.182 216 G HA3 0.730 4.691 3.960 0.001 0.000 0.182 216 G C -0.282 174.721 174.900 0.171 0.000 1.190 216 G CA 1.055 46.342 45.100 0.312 0.000 0.987 216 G HN 2.295 nan 8.290 nan 0.000 0.479 217 S N -1.428 114.336 115.700 0.106 0.000 2.720 217 S HA 0.944 5.415 4.470 0.001 0.000 0.287 217 S C 0.608 175.221 174.600 0.022 0.000 1.168 217 S CA 0.543 58.780 58.200 0.062 0.000 0.832 217 S CB 1.373 64.615 63.200 0.070 0.000 1.166 217 S HN 2.894 nan 8.310 nan 0.000 0.493 218 G N 1.073 109.881 108.800 0.013 0.000 2.645 218 G HA2 0.103 4.064 3.960 0.001 0.000 0.239 218 G HA3 0.103 4.064 3.960 0.001 0.000 0.239 218 G C -0.706 174.185 174.900 -0.016 0.000 1.331 218 G CA 0.270 45.368 45.100 -0.003 0.000 0.890 218 G HN 2.070 nan 8.290 nan 0.000 0.572 219 N N -3.676 115.008 118.700 -0.027 0.000 3.106 219 N HA 0.501 5.242 4.740 0.001 0.000 0.253 219 N C 0.543 176.015 175.510 -0.065 0.000 1.506 219 N CA 0.069 53.092 53.050 -0.045 0.000 0.876 219 N CB 0.719 39.187 38.487 -0.031 0.000 1.452 219 N HN 0.788 nan 8.380 nan 0.000 0.542 220 c N -0.947 117.593 118.600 -0.100 0.000 2.481 220 c HA 0.158 4.729 4.570 0.001 0.000 0.275 220 c C 2.500 176.566 174.090 -0.039 0.000 1.419 220 c CA 0.921 57.170 56.329 -0.134 0.000 1.773 220 c CB -1.381 40.953 42.510 -0.294 0.000 1.862 220 c HN 0.802 nan 8.230 nan 0.000 0.530 221 S N 0.568 116.255 115.700 -0.021 0.000 2.356 221 S HA -0.068 4.402 4.470 0.001 0.000 0.219 221 S C 1.996 176.598 174.600 0.003 0.000 1.036 221 S CA 1.706 59.907 58.200 0.002 0.000 0.965 221 S CB -0.099 63.103 63.200 0.003 0.000 0.864 221 S HN 0.589 nan 8.310 nan 0.000 0.471 222 S N 0.292 115.989 115.700 -0.004 0.000 2.528 222 S HA 0.475 4.945 4.470 0.001 0.000 0.219 222 S C 0.757 175.355 174.600 -0.003 0.000 0.985 222 S CA 0.413 58.612 58.200 -0.001 0.000 0.914 222 S CB 0.194 63.393 63.200 -0.002 0.000 0.776 222 S HN 1.007 nan 8.310 nan 0.000 0.526 223 G N -0.305 108.488 108.800 -0.011 0.000 2.619 223 G HA2 0.378 4.338 3.960 0.001 0.000 0.686 223 G HA3 0.378 4.338 3.960 0.001 0.000 0.686 223 G C -0.393 174.496 174.900 -0.018 0.000 1.256 223 G CA -0.704 44.388 45.100 -0.013 0.000 0.826 223 G HN 0.782 nan 8.290 nan 0.000 0.619 224 G N -1.462 107.324 108.800 -0.023 0.000 2.554 224 G HA2 0.884 4.845 3.960 0.001 0.000 0.306 224 G HA3 0.884 4.845 3.960 0.001 0.000 0.306 224 G C -0.989 173.887 174.900 -0.040 0.000 1.320 224 G CA 0.619 45.704 45.100 -0.025 0.000 0.800 224 G HN 1.362 nan 8.290 nan 0.000 0.481 225 T N 0.837 115.357 114.554 -0.057 0.000 2.841 225 T HA 0.691 5.042 4.350 0.001 0.000 0.285 225 T C -0.698 173.894 174.700 -0.180 0.000 0.991 225 T CA -0.220 61.793 62.100 -0.144 0.000 0.966 225 T CB 1.625 70.389 68.868 -0.173 0.000 0.962 225 T HN 0.542 nan 8.240 nan 0.000 0.438 226 T N 3.263 117.684 114.554 -0.222 0.000 2.841 226 T HA 0.640 4.991 4.350 0.001 0.000 0.283 226 T C -0.863 173.617 174.700 -0.367 0.000 1.000 226 T CA -0.499 61.462 62.100 -0.231 0.000 0.977 226 T CB 0.669 69.422 68.868 -0.192 0.000 0.979 226 T HN 0.326 nan 8.240 nan 0.000 0.446 227 F N 2.033 121.863 119.950 -0.200 0.000 2.422 227 F HA 0.716 5.244 4.527 0.001 0.000 0.333 227 F C -0.344 175.273 175.800 -0.305 0.000 1.095 227 F CA -0.964 56.992 58.000 -0.074 0.000 1.038 227 F CB 1.087 40.079 39.000 -0.013 0.000 1.156 227 F HN 0.434 nan 8.300 nan 0.000 0.483 228 F N 0.460 120.577 119.950 0.277 0.000 2.563 228 F HA 0.418 4.945 4.527 0.001 0.000 0.316 228 F C -0.248 175.688 175.800 0.228 0.000 1.076 228 F CA -1.167 56.968 58.000 0.224 0.000 0.921 228 F CB 1.782 40.879 39.000 0.161 0.000 1.209 228 F HN 0.276 nan 8.300 nan 0.000 0.462 229 Q N 4.083 124.121 119.800 0.397 0.000 2.279 229 Q HA 0.409 4.750 4.340 0.001 0.000 0.256 229 Q C -2.764 173.417 176.000 0.302 0.000 0.937 229 Q CA -1.959 54.044 55.803 0.333 0.000 0.933 229 Q CB 1.333 30.279 28.738 0.348 0.000 1.189 229 Q HN 0.142 nan 8.270 nan 0.000 0.417 230 P HA -0.082 nan 4.420 nan 0.000 0.267 230 P C 0.138 177.505 177.300 0.111 0.000 1.209 230 P CA 0.040 63.233 63.100 0.156 0.000 0.763 230 P CB 1.009 32.778 31.700 0.114 0.000 0.816 231 V N 3.875 123.842 119.914 0.088 0.000 2.515 231 V HA -0.209 3.911 4.120 0.001 0.000 0.250 231 V C 2.055 178.103 176.094 -0.077 0.000 1.058 231 V CA 2.865 65.178 62.300 0.022 0.000 1.064 231 V CB -1.282 30.533 31.823 -0.013 0.000 0.675 231 V HN 0.699 nan 8.190 nan 0.000 0.461 232 T N -2.224 112.292 114.554 -0.064 0.000 2.720 232 T HA -0.230 4.121 4.350 0.001 0.000 0.268 232 T C 1.706 176.334 174.700 -0.121 0.000 1.037 232 T CA 1.572 63.621 62.100 -0.085 0.000 1.144 232 T CB -0.468 68.368 68.868 -0.052 0.000 0.864 232 T HN 0.525 nan 8.240 nan 0.000 0.444 233 E N 2.250 122.383 120.200 -0.111 0.000 2.110 233 E HA 0.041 4.392 4.350 0.001 0.000 0.193 233 E C 2.151 178.497 176.600 -0.425 0.000 0.988 233 E CA 1.117 57.423 56.400 -0.156 0.000 0.804 233 E CB -0.639 29.049 29.700 -0.021 0.000 0.745 233 E HN 0.735 nan 8.360 nan 0.000 0.458 234 A N 1.065 123.539 122.820 -0.576 0.000 2.233 234 A HA 0.075 4.396 4.320 0.001 0.000 0.230 234 A C 1.600 178.868 177.584 -0.527 0.000 1.347 234 A CA 0.829 52.279 52.037 -0.977 0.000 1.087 234 A CB -0.631 17.944 19.000 -0.708 0.000 0.871 234 A HN 0.112 nan 8.150 nan 0.000 0.519 235 S N -1.151 114.434 115.700 -0.190 0.000 2.821 235 S HA -0.454 4.017 4.470 0.001 0.000 0.364 235 S C 2.009 176.499 174.600 -0.182 0.000 1.615 235 S CA 2.632 60.742 58.200 -0.149 0.000 1.180 235 S CB -1.082 62.044 63.200 -0.124 0.000 1.129 235 S HN 1.516 nan 8.310 nan 0.000 0.503 236 A N -0.878 121.746 122.820 -0.326 0.000 1.908 236 A HA -0.050 4.270 4.320 0.001 0.000 0.218 236 A C 1.656 179.056 177.584 -0.308 0.000 1.181 236 A CA 2.035 53.843 52.037 -0.382 0.000 0.627 236 A CB -0.632 17.992 19.000 -0.626 0.000 0.818 236 A HN 0.758 nan 8.150 nan 0.000 0.445 237 Y N -1.049 119.170 120.300 -0.136 0.000 2.457 237 Y HA 0.384 4.935 4.550 0.002 0.000 0.263 237 Y C 1.769 177.576 175.900 -0.155 0.000 1.164 237 Y CA -0.514 57.489 58.100 -0.161 0.000 1.274 237 Y CB -0.566 37.745 38.460 -0.248 0.000 1.097 237 Y HN 0.415 nan 8.280 nan 0.000 0.523 238 G N 1.139 109.940 108.800 0.001 0.000 2.273 238 G HA2 -0.197 3.764 3.960 0.001 0.000 0.280 238 G HA3 -0.197 3.764 3.960 0.001 0.000 0.280 238 G C 0.025 174.916 174.900 -0.015 0.000 1.047 238 G CA 0.412 45.505 45.100 -0.013 0.000 0.869 238 G HN 0.422 nan 8.290 nan 0.000 0.502 239 V N -3.012 116.892 119.914 -0.017 0.000 3.103 239 V HA 1.018 5.138 4.120 0.001 0.000 0.318 239 V C 0.235 176.335 176.094 0.011 0.000 1.114 239 V CA -0.183 62.115 62.300 -0.003 0.000 1.020 239 V CB 2.035 33.847 31.823 -0.019 0.000 1.085 239 V HN 1.501 nan 8.190 nan 0.000 0.446 240 S N 0.189 115.919 115.700 0.050 0.000 2.564 240 S HA 0.816 5.287 4.470 0.001 0.000 0.274 240 S C -0.404 174.268 174.600 0.121 0.000 1.124 240 S CA -0.262 57.968 58.200 0.049 0.000 0.869 240 S CB 1.291 64.514 63.200 0.039 0.000 1.105 240 S HN 2.108 nan 8.310 nan 0.000 0.472 241 V N 0.197 120.142 119.914 0.053 0.000 3.133 241 V HA 0.817 4.938 4.120 0.001 0.000 0.305 241 V C -0.416 175.773 176.094 0.158 0.000 1.084 241 V CA -0.422 61.903 62.300 0.042 0.000 1.089 241 V CB -0.266 31.481 31.823 -0.127 0.000 1.073 241 V HN 1.263 nan 8.190 nan 0.000 0.477 242 Y N 0.000 120.335 120.300 0.059 0.000 2.660 242 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 242 Y CA 0.000 58.138 58.100 0.063 0.000 1.940 242 Y CB 0.000 38.521 38.460 0.101 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758