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 2xqe_1_H DATA FIRST_RESID 12 DATA SEQUENCE PKGVSVEVAP GRVKVKGPKG ELEVPVSPEM RVVVEEGVVR VERPSDERRH DATA SEQUENCE KSLHGLTRTL IANAVKGVSE GYSKELLIKG IGYRARLVGR ALELTVGFSH DATA SEQUENCE PVVVEPPEGI TFEVPEPTRV RVSGIDKQKV GQVAANIRAI RKPSAYHEKG DATA SEQUENCE IYYAGEPVR 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 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.299 177.300 -0.001 0.000 1.155 12 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 12 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 13 K N -0.330 120.070 120.400 -0.001 0.000 2.108 13 K HA 0.178 4.498 4.320 0.000 0.000 0.204 13 K C 1.432 178.033 176.600 0.001 0.000 1.036 13 K CA 1.410 57.697 56.287 0.000 0.000 0.965 13 K CB -0.726 31.774 32.500 0.000 0.000 0.804 13 K HN 0.626 nan 8.250 nan 0.000 0.454 14 G N 2.541 111.342 108.800 0.001 0.000 3.383 14 G HA2 0.204 4.164 3.960 0.000 0.000 0.251 14 G HA3 0.204 4.164 3.960 0.000 0.000 0.251 14 G C 0.787 175.689 174.900 0.003 0.000 1.203 14 G CA 0.034 45.136 45.100 0.003 0.000 0.852 14 G HN 0.134 nan 8.290 nan 0.000 0.531 15 V N -3.187 116.728 119.914 0.002 0.000 4.862 15 V HA 0.930 5.050 4.120 0.000 0.000 0.277 15 V C 0.053 176.149 176.094 0.003 0.000 1.408 15 V CA -0.798 61.503 62.300 0.002 0.000 0.789 15 V CB 1.335 33.157 31.823 -0.000 0.000 1.327 15 V HN 0.001 nan 8.190 nan 0.000 0.433 16 S N -0.749 114.952 115.700 0.002 0.000 2.561 16 S HA 0.587 5.057 4.470 0.000 0.000 0.292 16 S C -0.847 173.754 174.600 0.002 0.000 1.107 16 S CA -0.422 57.779 58.200 0.003 0.000 0.969 16 S CB 1.063 64.266 63.200 0.004 0.000 1.150 16 S HN 0.818 nan 8.310 nan 0.000 0.451 17 V N 2.451 122.366 119.914 0.002 0.000 3.234 17 V HA 0.783 4.903 4.120 0.000 0.000 0.317 17 V C -0.148 175.947 176.094 0.003 0.000 1.147 17 V CA -0.731 61.571 62.300 0.002 0.000 1.037 17 V CB 1.837 33.661 31.823 0.002 0.000 1.148 17 V HN 0.806 nan 8.190 nan 0.000 0.455 18 E N -0.611 119.591 120.200 0.003 0.000 2.449 18 E HA 0.750 5.100 4.350 0.000 0.000 0.278 18 E C -1.871 174.731 176.600 0.004 0.000 1.059 18 E CA -0.396 56.006 56.400 0.004 0.000 0.854 18 E CB 2.332 32.034 29.700 0.003 0.000 1.465 18 E HN 0.353 nan 8.360 nan 0.000 0.462 19 V N -0.647 119.269 119.914 0.004 0.000 3.147 19 V HA 0.880 5.000 4.120 0.000 0.000 0.299 19 V C -0.807 175.290 176.094 0.005 0.000 1.302 19 V CA -0.261 62.042 62.300 0.005 0.000 1.015 19 V CB 1.851 33.678 31.823 0.006 0.000 1.086 19 V HN 0.963 nan 8.190 nan 0.000 0.437 20 A N 3.366 126.189 122.820 0.005 0.000 2.809 20 A HA 0.851 5.171 4.320 0.000 0.000 0.310 20 A C -2.586 175.001 177.584 0.005 0.000 1.138 20 A CA -0.159 51.881 52.037 0.005 0.000 0.610 20 A CB -0.243 18.759 19.000 0.004 0.000 1.432 20 A HN 0.585 nan 8.150 nan 0.000 0.597 21 P HA 0.033 nan 4.420 nan 0.000 0.208 21 P C 0.831 178.134 177.300 0.005 0.000 1.180 21 P CA 2.203 65.306 63.100 0.005 0.000 0.935 21 P CB 0.068 31.771 31.700 0.004 0.000 0.785 22 G N -1.525 107.277 108.800 0.003 0.000 4.566 22 G HA2 0.398 4.358 3.960 0.000 0.000 0.276 22 G HA3 0.398 4.358 3.960 0.000 0.000 0.276 22 G C -0.061 174.840 174.900 0.002 0.000 1.248 22 G CA -0.291 44.810 45.100 0.003 0.000 0.858 22 G HN -0.056 nan 8.290 nan 0.000 0.549 23 R N -1.076 119.425 120.500 0.003 0.000 3.014 23 R HA 0.794 5.134 4.340 0.000 0.000 0.262 23 R C -1.351 174.951 176.300 0.003 0.000 1.066 23 R CA -0.608 55.493 56.100 0.002 0.000 0.939 23 R CB 1.274 31.575 30.300 0.002 0.000 1.372 23 R HN 0.197 nan 8.270 nan 0.000 0.431 24 V N 0.377 120.293 119.914 0.002 0.000 3.278 24 V HA 0.379 4.499 4.120 0.000 0.000 0.288 24 V C -1.480 174.616 176.094 0.003 0.000 1.514 24 V CA -1.011 61.291 62.300 0.002 0.000 1.051 24 V CB 2.980 34.804 31.823 0.001 0.000 1.163 24 V HN 0.564 nan 8.190 nan 0.000 0.458 25 K N 1.299 121.701 120.400 0.003 0.000 2.675 25 K HA 0.545 4.865 4.320 0.000 0.000 0.224 25 K C -1.305 175.297 176.600 0.003 0.000 1.003 25 K CA -0.443 55.846 56.287 0.003 0.000 1.034 25 K CB 2.055 34.557 32.500 0.004 0.000 1.218 25 K HN 0.386 nan 8.250 nan 0.000 0.507 26 V N 3.700 123.616 119.914 0.003 0.000 2.427 26 V HA 0.120 4.240 4.120 0.000 0.000 0.268 26 V C 0.019 176.116 176.094 0.004 0.000 1.046 26 V CA -0.001 62.300 62.300 0.002 0.000 0.970 26 V CB 0.396 32.220 31.823 0.001 0.000 1.001 26 V HN 0.515 nan 8.190 nan 0.000 0.476 27 K N 3.907 124.310 120.400 0.004 0.000 2.323 27 K HA 0.757 5.077 4.320 0.000 0.000 0.259 27 K C 0.126 176.730 176.600 0.006 0.000 0.947 27 K CA -0.389 55.902 56.287 0.006 0.000 0.819 27 K CB 2.281 34.785 32.500 0.006 0.000 1.109 27 K HN 0.838 nan 8.250 nan 0.000 0.429 28 G N 2.186 110.991 108.800 0.009 0.000 2.682 28 G HA2 0.327 4.287 3.960 0.000 0.000 0.290 28 G HA3 0.327 4.287 3.960 0.000 0.000 0.290 28 G C -2.467 172.443 174.900 0.015 0.000 1.425 28 G CA -1.016 44.091 45.100 0.011 0.000 0.807 28 G HN 0.216 nan 8.290 nan 0.000 0.482 29 P HA -0.097 nan 4.420 nan 0.000 0.213 29 P C 1.869 179.185 177.300 0.028 0.000 1.170 29 P CA 1.255 64.368 63.100 0.022 0.000 0.902 29 P CB 0.249 31.964 31.700 0.024 0.000 0.789 30 K N -0.802 119.621 120.400 0.038 0.000 2.044 30 K HA -0.047 4.273 4.320 0.000 0.000 0.210 30 K C 1.540 178.163 176.600 0.039 0.000 1.049 30 K CA 1.969 58.286 56.287 0.050 0.000 0.927 30 K CB -1.002 31.543 32.500 0.075 0.000 0.713 30 K HN 0.374 nan 8.250 nan 0.000 0.443 31 G N -0.538 108.280 108.800 0.030 0.000 2.512 31 G HA2 0.219 4.179 3.960 0.000 0.000 0.186 31 G HA3 0.219 4.179 3.960 0.000 0.000 0.186 31 G C -1.695 173.215 174.900 0.018 0.000 1.189 31 G CA -0.469 44.645 45.100 0.024 0.000 0.994 31 G HN 0.050 nan 8.290 nan 0.000 0.506 32 E N 0.012 120.222 120.200 0.016 0.000 2.313 32 E HA 0.490 4.840 4.350 0.000 0.000 0.280 32 E C -1.002 175.605 176.600 0.011 0.000 0.898 32 E CA -0.508 55.899 56.400 0.012 0.000 0.803 32 E CB 1.325 31.031 29.700 0.010 0.000 1.286 32 E HN 0.448 nan 8.360 nan 0.000 0.401 33 L N 2.350 123.578 121.223 0.009 0.000 2.416 33 L HA 0.524 4.864 4.340 0.000 0.000 0.263 33 L C 0.385 177.259 176.870 0.005 0.000 1.065 33 L CA -0.778 54.067 54.840 0.007 0.000 0.798 33 L CB 1.072 43.134 42.059 0.005 0.000 1.267 33 L HN 0.597 nan 8.230 nan 0.000 0.467 34 E N 0.886 121.088 120.200 0.005 0.000 4.230 34 E HA 0.151 4.501 4.350 0.000 0.000 0.216 34 E C -1.215 175.386 176.600 0.002 0.000 1.132 34 E CA -0.057 56.345 56.400 0.004 0.000 1.404 34 E CB 1.458 31.160 29.700 0.004 0.000 1.183 34 E HN 0.182 nan 8.360 nan 0.000 0.431 35 V N 4.471 124.385 119.914 0.001 0.000 2.364 35 V HA 0.098 4.218 4.120 0.000 0.000 0.252 35 V C -1.530 174.563 176.094 -0.001 0.000 1.075 35 V CA -0.757 61.542 62.300 -0.001 0.000 1.033 35 V CB -0.289 31.532 31.823 -0.003 0.000 1.116 35 V HN 0.201 nan 8.190 nan 0.000 0.488 36 P HA 0.453 nan 4.420 nan 0.000 0.274 36 P C -0.758 176.540 177.300 -0.003 0.000 1.256 36 P CA -0.091 63.008 63.100 -0.001 0.000 0.795 36 P CB 1.922 33.621 31.700 -0.001 0.000 1.038 37 V N -1.224 118.688 119.914 -0.003 0.000 3.226 37 V HA 0.349 4.469 4.120 0.000 0.000 0.304 37 V C 0.133 176.225 176.094 -0.004 0.000 1.336 37 V CA -0.843 61.455 62.300 -0.004 0.000 1.066 37 V CB 1.501 33.323 31.823 -0.002 0.000 1.087 37 V HN 0.743 nan 8.190 nan 0.000 0.451 38 S N 0.584 116.279 115.700 -0.008 0.000 2.617 38 S HA 0.400 4.870 4.470 0.000 0.000 0.269 38 S C -2.038 172.561 174.600 -0.003 0.000 1.292 38 S CA -0.904 57.289 58.200 -0.011 0.000 1.010 38 S CB 1.138 64.322 63.200 -0.026 0.000 0.944 38 S HN 0.639 nan 8.310 nan 0.000 0.536 39 P HA 0.192 nan 4.420 nan 0.000 0.279 39 P C -0.882 176.431 177.300 0.022 0.000 1.451 39 P CA 0.379 63.485 63.100 0.011 0.000 0.783 39 P CB -0.074 31.632 31.700 0.010 0.000 1.490 40 E N 0.420 120.631 120.200 0.019 0.000 2.183 40 E HA 0.410 4.760 4.350 0.000 0.000 0.250 40 E C 0.450 177.085 176.600 0.060 0.000 0.901 40 E CA -0.294 56.133 56.400 0.046 0.000 0.741 40 E CB 1.333 31.034 29.700 0.001 0.000 1.182 40 E HN 0.008 nan 8.360 nan 0.000 0.425 41 M N 2.228 121.867 119.600 0.065 0.000 3.103 41 M HA -0.159 4.321 4.480 0.000 0.000 0.222 41 M C -0.709 175.616 176.300 0.041 0.000 0.557 41 M CA 1.780 57.116 55.300 0.059 0.000 0.854 41 M CB -0.528 32.111 32.600 0.066 0.000 3.015 41 M HN 0.505 nan 8.290 nan 0.000 0.300 42 R N -0.089 120.431 120.500 0.033 0.000 3.886 42 R HA 0.122 4.462 4.340 0.000 0.000 0.485 42 R C -1.760 174.555 176.300 0.024 0.000 0.294 42 R CA 0.851 56.965 56.100 0.024 0.000 1.518 42 R CB -1.245 29.068 30.300 0.022 0.000 1.161 42 R HN 1.746 nan 8.270 nan 0.000 0.516 43 V N -0.346 119.579 119.914 0.019 0.000 2.781 43 V HA 0.422 4.542 4.120 0.000 0.000 0.289 43 V C 0.274 176.376 176.094 0.013 0.000 1.275 43 V CA -0.925 61.386 62.300 0.018 0.000 0.936 43 V CB 1.246 33.080 31.823 0.020 0.000 1.074 43 V HN 0.605 nan 8.190 nan 0.000 0.444 44 V N 2.830 122.751 119.914 0.012 0.000 3.441 44 V HA 0.199 4.319 4.120 0.000 0.000 0.300 44 V C 1.152 177.251 176.094 0.008 0.000 1.091 44 V CA -0.465 61.840 62.300 0.009 0.000 1.099 44 V CB 1.395 33.224 31.823 0.009 0.000 1.138 44 V HN 0.840 nan 8.190 nan 0.000 0.471 45 V N 2.306 122.224 119.914 0.007 0.000 2.707 45 V HA -0.099 4.021 4.120 0.000 0.000 0.291 45 V C 1.119 177.217 176.094 0.006 0.000 1.002 45 V CA 0.632 62.935 62.300 0.006 0.000 1.200 45 V CB -0.794 31.032 31.823 0.005 0.000 0.854 45 V HN 0.840 nan 8.190 nan 0.000 0.462 46 E N 5.022 125.225 120.200 0.006 0.000 2.705 46 E HA 0.101 4.451 4.350 0.000 0.000 0.272 46 E C 0.973 177.575 176.600 0.004 0.000 1.528 46 E CA -0.022 56.382 56.400 0.006 0.000 1.750 46 E CB -0.279 29.425 29.700 0.006 0.000 1.439 46 E HN 0.894 nan 8.360 nan 0.000 0.449 47 E N -0.639 119.564 120.200 0.004 0.000 3.360 47 E HA -0.321 4.029 4.350 0.000 0.000 0.397 47 E C 1.200 177.801 176.600 0.001 0.000 1.549 47 E CA 1.505 57.907 56.400 0.003 0.000 1.539 47 E CB -1.277 28.425 29.700 0.003 0.000 1.621 47 E HN 0.471 nan 8.360 nan 0.000 0.465 48 G N -0.015 108.785 108.800 0.000 0.000 2.742 48 G HA2 0.352 4.312 3.960 0.000 0.000 0.204 48 G HA3 0.352 4.312 3.960 0.000 0.000 0.204 48 G C 0.643 175.541 174.900 -0.003 0.000 1.126 48 G CA 0.791 45.890 45.100 -0.002 0.000 0.829 48 G HN 0.431 nan 8.290 nan 0.000 0.574 49 V N -2.318 117.595 119.914 -0.002 0.000 3.417 49 V HA 0.909 5.029 4.120 0.000 0.000 0.297 49 V C -0.272 175.822 176.094 0.000 0.000 1.271 49 V CA -0.969 61.329 62.300 -0.003 0.000 1.012 49 V CB 1.330 33.151 31.823 -0.003 0.000 1.241 49 V HN 0.137 nan 8.190 nan 0.000 0.477 50 V N -0.456 119.459 119.914 0.001 0.000 3.232 50 V HA 0.583 4.703 4.120 0.000 0.000 0.303 50 V C 0.311 176.413 176.094 0.013 0.000 1.311 50 V CA -0.156 62.149 62.300 0.007 0.000 1.061 50 V CB 1.896 33.722 31.823 0.005 0.000 1.085 50 V HN 1.135 nan 8.190 nan 0.000 0.447 51 R N 0.721 121.235 120.500 0.024 0.000 2.171 51 R HA 0.789 5.129 4.340 0.000 0.000 0.171 51 R C -0.579 175.760 176.300 0.066 0.000 1.662 51 R CA 0.178 56.300 56.100 0.037 0.000 1.323 51 R CB 0.321 30.641 30.300 0.033 0.000 1.180 51 R HN 0.707 nan 8.270 nan 0.000 0.474 52 V N 1.438 121.399 119.914 0.078 0.000 3.224 52 V HA -0.135 3.985 4.120 0.000 0.000 0.465 52 V C -0.605 175.592 176.094 0.172 0.000 0.682 52 V CA 0.375 62.755 62.300 0.133 0.000 2.005 52 V CB 0.249 32.158 31.823 0.143 0.000 2.469 52 V HN 0.738 nan 8.190 nan 0.000 0.497 53 E N 2.059 122.340 120.200 0.134 0.000 4.039 53 E HA 0.867 5.217 4.350 0.000 0.000 0.144 53 E C -0.653 175.973 176.600 0.044 0.000 1.036 53 E CA -0.143 56.267 56.400 0.017 0.000 0.882 53 E CB 2.190 31.888 29.700 -0.004 0.000 1.874 53 E HN 0.878 nan 8.360 nan 0.000 0.392 54 R N -1.100 119.407 120.500 0.011 0.000 3.110 54 R HA 0.186 4.526 4.340 0.000 0.000 0.287 54 R C -2.491 173.823 176.300 0.023 0.000 0.969 54 R CA -0.674 55.454 56.100 0.046 0.000 0.828 54 R CB -0.597 29.744 30.300 0.068 0.000 1.354 54 R HN 0.205 nan 8.270 nan 0.000 0.524 55 P HA -0.038 nan 4.420 nan 0.000 0.213 55 P C -0.182 177.072 177.300 -0.076 0.000 1.169 55 P CA 1.153 64.257 63.100 0.007 0.000 0.885 55 P CB 0.067 31.807 31.700 0.067 0.000 0.779 56 S N -1.372 114.229 115.700 -0.165 0.000 2.689 56 S HA 0.349 4.819 4.470 0.000 0.000 0.306 56 S C 0.296 174.816 174.600 -0.133 0.000 1.104 56 S CA -0.723 57.342 58.200 -0.224 0.000 0.973 56 S CB 1.519 64.447 63.200 -0.453 0.000 1.121 56 S HN -0.141 nan 8.310 nan 0.000 0.523 57 D N 0.737 121.074 120.400 -0.105 0.000 2.325 57 D HA 0.150 4.790 4.640 0.000 0.000 0.225 57 D C -0.240 176.040 176.300 -0.033 0.000 1.096 57 D CA 0.261 54.225 54.000 -0.060 0.000 0.844 57 D CB 0.168 40.937 40.800 -0.052 0.000 0.925 57 D HN 0.613 nan 8.370 nan 0.000 0.513 58 E N 0.548 120.723 120.200 -0.042 0.000 2.354 58 E HA 0.137 4.487 4.350 0.000 0.000 0.269 58 E C 1.106 177.760 176.600 0.089 0.000 1.036 58 E CA -0.332 56.080 56.400 0.020 0.000 0.876 58 E CB 1.623 31.336 29.700 0.021 0.000 1.009 58 E HN -0.069 nan 8.360 nan 0.000 0.416 59 R N 2.581 123.124 120.500 0.071 0.000 2.117 59 R HA -0.212 4.128 4.340 0.000 0.000 0.243 59 R C 1.890 178.244 176.300 0.089 0.000 1.143 59 R CA 1.635 57.776 56.100 0.069 0.000 0.968 59 R CB 0.101 30.428 30.300 0.046 0.000 0.863 59 R HN 0.473 nan 8.270 nan 0.000 0.444 60 R N -1.420 119.150 120.500 0.117 0.000 2.091 60 R HA -0.156 4.184 4.340 0.000 0.000 0.238 60 R C 2.013 178.329 176.300 0.028 0.000 1.136 60 R CA 1.916 58.058 56.100 0.071 0.000 0.959 60 R CB -0.315 30.030 30.300 0.075 0.000 0.856 60 R HN 0.435 nan 8.270 nan 0.000 0.437 61 H N -0.203 118.879 119.070 0.020 0.000 2.415 61 H HA 0.051 4.607 4.556 0.000 0.000 0.297 61 H C 1.686 177.043 175.328 0.048 0.000 1.048 61 H CA 0.809 56.874 56.048 0.028 0.000 1.365 61 H CB 0.024 29.796 29.762 0.017 0.000 1.421 61 H HN 0.013 nan 8.280 nan 0.000 0.533 62 K N 0.586 121.088 120.400 0.171 0.000 2.442 62 K HA -0.116 4.204 4.320 0.000 0.000 0.200 62 K C 1.384 178.074 176.600 0.151 0.000 1.045 62 K CA 1.136 57.499 56.287 0.125 0.000 0.937 62 K CB 0.148 32.695 32.500 0.079 0.000 0.757 62 K HN 0.190 nan 8.250 nan 0.000 0.474 63 S N 0.651 116.414 115.700 0.105 0.000 2.387 63 S HA 0.048 4.519 4.470 0.000 0.000 0.221 63 S C 1.688 176.320 174.600 0.054 0.000 1.041 63 S CA 0.398 58.638 58.200 0.067 0.000 0.959 63 S CB -0.042 63.176 63.200 0.030 0.000 0.843 63 S HN 0.242 nan 8.310 nan 0.000 0.488 64 L N 1.342 122.592 121.223 0.044 0.000 2.187 64 L HA -0.071 4.269 4.340 0.000 0.000 0.213 64 L C 1.318 178.221 176.870 0.056 0.000 1.100 64 L CA 0.728 55.583 54.840 0.026 0.000 0.765 64 L CB -1.023 41.038 42.059 0.003 0.000 0.904 64 L HN 0.404 nan 8.230 nan 0.000 0.437 65 H N 0.278 119.359 119.070 0.018 0.000 2.948 65 H HA 0.261 4.817 4.556 0.000 0.000 0.351 65 H C 1.221 176.557 175.328 0.012 0.000 1.079 65 H CA 0.494 56.554 56.048 0.020 0.000 1.407 65 H CB 0.834 30.613 29.762 0.028 0.000 1.373 65 H HN 0.216 nan 8.280 nan 0.000 0.605 66 G N 3.299 111.705 108.800 -0.657 0.000 3.163 66 G HA2 -0.446 3.514 3.960 0.000 0.000 0.227 66 G HA3 -0.446 3.514 3.960 0.000 0.000 0.227 66 G C 1.250 176.028 174.900 -0.203 0.000 1.300 66 G CA 0.834 45.632 45.100 -0.504 0.000 0.867 66 G HN 0.812 nan 8.290 nan 0.000 0.533 67 L N 1.252 122.398 121.223 -0.128 0.000 2.010 67 L HA -0.053 4.287 4.340 0.000 0.000 0.219 67 L C 2.827 179.663 176.870 -0.056 0.000 1.077 67 L CA 3.804 58.605 54.840 -0.066 0.000 0.773 67 L CB -1.161 40.877 42.059 -0.035 0.000 0.892 67 L HN 0.488 nan 8.230 nan 0.000 0.436 68 T N -0.882 113.642 114.554 -0.049 0.000 2.896 68 T HA -0.129 4.221 4.350 0.000 0.000 0.263 68 T C 1.858 176.534 174.700 -0.041 0.000 1.050 68 T CA 1.028 63.109 62.100 -0.031 0.000 1.140 68 T CB -0.352 68.510 68.868 -0.010 0.000 0.877 68 T HN 0.366 nan 8.240 nan 0.000 0.457 69 R N 1.174 121.631 120.500 -0.071 0.000 2.417 69 R HA -0.092 4.248 4.340 0.000 0.000 0.220 69 R C 0.712 176.975 176.300 -0.062 0.000 1.128 69 R CA 1.227 57.284 56.100 -0.072 0.000 1.048 69 R CB -0.148 30.069 30.300 -0.138 0.000 0.835 69 R HN 0.329 nan 8.270 nan 0.000 0.483 70 T N -1.531 112.989 114.554 -0.057 0.000 3.154 70 T HA 0.117 4.467 4.350 0.000 0.000 0.258 70 T C 1.188 175.869 174.700 -0.033 0.000 0.899 70 T CA -0.404 61.669 62.100 -0.045 0.000 0.908 70 T CB 0.006 68.843 68.868 -0.051 0.000 1.260 70 T HN 0.056 nan 8.240 nan 0.000 0.521 71 L N 1.341 122.545 121.223 -0.032 0.000 2.447 71 L HA 0.001 4.341 4.340 0.000 0.000 0.225 71 L C 1.467 178.327 176.870 -0.017 0.000 1.148 71 L CA 0.855 55.682 54.840 -0.022 0.000 0.808 71 L CB -0.258 41.789 42.059 -0.019 0.000 0.928 71 L HN 0.306 nan 8.230 nan 0.000 0.448 72 I N -1.650 118.909 120.570 -0.019 0.000 3.570 72 I HA 0.066 4.236 4.170 0.000 0.000 0.270 72 I C 2.622 178.729 176.117 -0.017 0.000 1.162 72 I CA 0.947 62.238 61.300 -0.014 0.000 1.413 72 I CB -1.462 36.532 38.000 -0.010 0.000 1.437 72 I HN -0.004 nan 8.210 nan 0.000 0.457 73 A N 1.937 124.745 122.820 -0.020 0.000 2.009 73 A HA -0.249 4.071 4.320 0.000 0.000 0.222 73 A C 1.953 179.522 177.584 -0.026 0.000 1.175 73 A CA 2.213 54.237 52.037 -0.022 0.000 0.651 73 A CB -0.771 18.213 19.000 -0.026 0.000 0.815 73 A HN 0.517 nan 8.150 nan 0.000 0.459 74 N N -0.235 118.449 118.700 -0.026 0.000 2.290 74 N HA 0.030 4.770 4.740 0.000 0.000 0.179 74 N C 1.928 177.423 175.510 -0.026 0.000 1.016 74 N CA 1.249 54.281 53.050 -0.029 0.000 0.871 74 N CB -0.491 37.980 38.487 -0.026 0.000 0.987 74 N HN 0.476 nan 8.380 nan 0.000 0.431 75 A N 1.311 124.120 122.820 -0.018 0.000 1.898 75 A HA -0.049 4.271 4.320 0.000 0.000 0.216 75 A C 2.495 180.070 177.584 -0.014 0.000 1.181 75 A CA 1.023 53.052 52.037 -0.013 0.000 0.620 75 A CB -0.782 18.213 19.000 -0.008 0.000 0.819 75 A HN 0.046 nan 8.150 nan 0.000 0.442 76 V N 0.523 120.427 119.914 -0.016 0.000 2.215 76 V HA -0.301 3.819 4.120 0.000 0.000 0.246 76 V C 2.061 178.141 176.094 -0.023 0.000 1.047 76 V CA 2.405 64.695 62.300 -0.016 0.000 0.999 76 V CB -0.703 31.110 31.823 -0.016 0.000 0.635 76 V HN 0.579 nan 8.190 nan 0.000 0.450 77 K N 0.656 121.036 120.400 -0.033 0.000 2.664 77 K HA -0.015 4.305 4.320 0.000 0.000 0.193 77 K C 1.457 178.018 176.600 -0.064 0.000 1.028 77 K CA 0.636 56.893 56.287 -0.050 0.000 1.005 77 K CB -0.518 31.947 32.500 -0.059 0.000 0.815 77 K HN 0.587 nan 8.250 nan 0.000 0.496 78 G N 0.673 109.449 108.800 -0.041 0.000 3.233 78 G HA2 0.026 3.986 3.960 0.000 0.000 0.227 78 G HA3 0.026 3.986 3.960 0.000 0.000 0.227 78 G C 1.078 175.971 174.900 -0.012 0.000 1.175 78 G CA 0.150 45.230 45.100 -0.032 0.000 0.781 78 G HN 0.265 nan 8.290 nan 0.000 0.542 79 V N -2.923 116.982 119.914 -0.015 0.000 3.480 79 V HA 0.285 4.405 4.120 0.000 0.000 0.263 79 V C 1.187 177.283 176.094 0.003 0.000 1.442 79 V CA 0.879 63.182 62.300 0.006 0.000 1.053 79 V CB 0.423 32.250 31.823 0.007 0.000 0.846 79 V HN 0.248 nan 8.190 nan 0.000 0.440 80 S N 1.098 116.781 115.700 -0.028 0.000 2.694 80 S HA 0.447 4.917 4.470 0.000 0.000 0.211 80 S C 0.080 174.624 174.600 -0.094 0.000 1.328 80 S CA 0.193 58.372 58.200 -0.035 0.000 1.236 80 S CB -0.941 62.239 63.200 -0.034 0.000 1.121 80 S HN 0.724 nan 8.310 nan 0.000 0.517 81 E N -0.299 119.828 120.200 -0.123 0.000 2.326 81 E HA -0.134 4.216 4.350 0.000 0.000 0.195 81 E C 0.346 176.513 176.600 -0.723 0.000 1.367 81 E CA 0.369 56.502 56.400 -0.443 0.000 0.666 81 E CB -1.692 27.869 29.700 -0.231 0.000 1.147 81 E HN 0.774 nan 8.360 nan 0.000 0.384 82 G N 0.228 108.670 108.800 -0.597 0.000 4.144 82 G HA2 0.308 4.268 3.960 0.000 0.000 0.297 82 G HA3 0.308 4.268 3.960 0.000 0.000 0.297 82 G C 0.458 175.175 174.900 -0.305 0.000 1.090 82 G CA -0.184 44.675 45.100 -0.400 0.000 0.870 82 G HN 0.379 nan 8.290 nan 0.000 0.532 83 Y N 0.006 120.295 120.300 -0.018 0.000 2.314 83 Y HA 0.243 4.793 4.550 0.000 0.000 0.294 83 Y C 1.719 177.596 175.900 -0.039 0.000 1.119 83 Y CA -0.525 57.559 58.100 -0.026 0.000 1.179 83 Y CB -0.996 37.450 38.460 -0.022 0.000 1.025 83 Y HN 0.108 nan 8.280 nan 0.000 0.541 84 S N 0.739 116.556 115.700 0.194 0.000 2.822 84 S HA -0.370 4.100 4.470 0.000 0.000 0.596 84 S C 0.078 174.733 174.600 0.091 0.000 3.135 84 S CA 1.578 59.858 58.200 0.134 0.000 3.946 84 S CB -0.975 62.222 63.200 -0.006 0.000 0.897 84 S HN 0.797 nan 8.310 nan 0.000 1.485 85 K N 0.991 121.393 120.400 0.002 0.000 6.826 85 K HA -0.176 4.144 4.320 0.000 0.000 0.788 85 K C -0.865 175.679 176.600 -0.092 0.000 2.287 85 K CA 1.247 57.489 56.287 -0.076 0.000 1.704 85 K CB -0.978 31.462 32.500 -0.100 0.000 2.053 85 K HN 0.833 nan 8.250 nan 0.000 0.296 86 E N 5.175 125.307 120.200 -0.112 0.000 2.408 86 E HA 0.709 5.059 4.350 0.000 0.000 0.275 86 E C -0.878 175.666 176.600 -0.094 0.000 0.935 86 E CA -0.997 55.350 56.400 -0.088 0.000 0.775 86 E CB 1.606 31.288 29.700 -0.031 0.000 1.277 86 E HN 0.386 nan 8.360 nan 0.000 0.455 87 L N 1.251 122.443 121.223 -0.052 0.000 2.493 87 L HA 0.423 4.763 4.340 0.000 0.000 0.265 87 L C -0.796 176.109 176.870 0.059 0.000 0.954 87 L CA -1.081 53.766 54.840 0.011 0.000 0.844 87 L CB 1.785 43.832 42.059 -0.020 0.000 1.302 87 L HN 0.367 nan 8.230 nan 0.000 0.405 88 L N 4.231 125.526 121.223 0.121 0.000 2.360 88 L HA 0.611 4.951 4.340 0.000 0.000 0.271 88 L C -0.075 176.909 176.870 0.190 0.000 1.057 88 L CA -0.484 54.431 54.840 0.125 0.000 0.803 88 L CB 1.740 43.863 42.059 0.107 0.000 1.207 88 L HN 0.558 nan 8.230 nan 0.000 0.445 89 I N -0.151 120.519 120.570 0.166 0.000 2.468 89 I HA 0.485 4.655 4.170 0.000 0.000 0.285 89 I C -0.536 175.717 176.117 0.227 0.000 1.039 89 I CA -0.801 60.623 61.300 0.207 0.000 1.074 89 I CB 1.862 39.950 38.000 0.146 0.000 1.228 89 I HN 0.363 nan 8.210 nan 0.000 0.436 90 K N 4.637 125.211 120.400 0.289 0.000 2.123 90 K HA 0.858 5.178 4.320 0.000 0.000 0.259 90 K C 0.055 176.727 176.600 0.120 0.000 0.960 90 K CA -0.587 55.823 56.287 0.204 0.000 0.872 90 K CB 1.829 34.466 32.500 0.228 0.000 1.079 90 K HN 1.104 nan 8.250 nan 0.000 0.440 91 G N 1.348 110.135 108.800 -0.022 0.000 2.697 91 G HA2 -0.105 3.855 3.960 0.000 0.000 0.684 91 G HA3 -0.105 3.855 3.960 0.000 0.000 0.684 91 G C 0.582 175.383 174.900 -0.164 0.000 1.274 91 G CA -0.753 44.196 45.100 -0.252 0.000 0.806 91 G HN 0.450 nan 8.290 nan 0.000 0.644 92 I N 1.548 122.017 120.570 -0.168 0.000 2.053 92 I HA -0.161 4.009 4.170 0.000 0.000 0.227 92 I C 2.841 178.963 176.117 0.009 0.000 1.017 92 I CA 2.127 63.387 61.300 -0.066 0.000 1.315 92 I CB -0.471 37.489 38.000 -0.068 0.000 1.036 92 I HN 0.766 nan 8.210 nan 0.000 0.386 93 G N -0.155 108.658 108.800 0.021 0.000 2.916 93 G HA2 -0.146 3.814 3.960 0.000 0.000 0.205 93 G HA3 -0.146 3.814 3.960 0.000 0.000 0.205 93 G C 0.090 175.188 174.900 0.330 0.000 1.163 93 G CA 0.002 45.184 45.100 0.138 0.000 0.821 93 G HN 0.223 nan 8.290 nan 0.000 0.515 94 Y N 1.376 121.681 120.300 0.009 0.000 2.691 94 Y HA 0.331 4.881 4.550 0.000 0.000 0.338 94 Y C 0.943 176.859 175.900 0.026 0.000 1.148 94 Y CA -1.639 56.471 58.100 0.017 0.000 1.430 94 Y CB -0.078 38.392 38.460 0.018 0.000 1.303 94 Y HN 0.271 nan 8.280 nan 0.000 0.499 95 R N 0.962 121.542 120.500 0.134 0.000 2.534 95 R HA 0.938 5.278 4.340 0.000 0.000 0.301 95 R C -1.348 174.980 176.300 0.047 0.000 0.961 95 R CA -1.027 55.122 56.100 0.082 0.000 0.871 95 R CB 1.647 31.988 30.300 0.068 0.000 1.170 95 R HN 0.401 nan 8.270 nan 0.000 0.446 96 A N 4.020 126.866 122.820 0.044 0.000 2.291 96 A HA 0.436 4.756 4.320 0.000 0.000 0.311 96 A C -0.314 177.292 177.584 0.036 0.000 1.224 96 A CA -0.883 51.175 52.037 0.035 0.000 0.821 96 A CB 1.051 20.073 19.000 0.037 0.000 1.172 96 A HN 0.976 nan 8.150 nan 0.000 0.494 97 R N 1.454 121.972 120.500 0.031 0.000 2.417 97 R HA 0.796 5.136 4.340 0.000 0.000 0.189 97 R C -1.299 175.020 176.300 0.031 0.000 1.249 97 R CA -0.427 55.689 56.100 0.026 0.000 1.171 97 R CB 0.350 30.659 30.300 0.015 0.000 2.071 97 R HN 0.773 nan 8.270 nan 0.000 0.537 98 L N 1.158 122.391 121.223 0.018 0.000 2.847 98 L HA 0.307 4.647 4.340 0.000 0.000 0.243 98 L C -1.902 174.961 176.870 -0.012 0.000 0.978 98 L CA -0.184 54.665 54.840 0.014 0.000 1.030 98 L CB 1.219 43.295 42.059 0.028 0.000 1.351 98 L HN 0.233 nan 8.230 nan 0.000 0.512 99 V N 3.741 123.637 119.914 -0.030 0.000 2.713 99 V HA 0.891 5.011 4.120 0.000 0.000 0.307 99 V C 1.437 177.491 176.094 -0.066 0.000 1.052 99 V CA 0.462 62.738 62.300 -0.041 0.000 0.967 99 V CB 1.058 32.857 31.823 -0.040 0.000 1.019 99 V HN 1.010 nan 8.190 nan 0.000 0.459 100 G N 3.137 111.901 108.800 -0.060 0.000 2.672 100 G HA2 -0.377 3.583 3.960 0.000 0.000 0.324 100 G HA3 -0.377 3.583 3.960 0.000 0.000 0.324 100 G C 0.833 175.674 174.900 -0.097 0.000 1.286 100 G CA 1.181 46.237 45.100 -0.072 0.000 1.004 100 G HN 0.782 nan 8.290 nan 0.000 0.548 101 R N 0.785 121.202 120.500 -0.138 0.000 2.397 101 R HA 0.586 4.926 4.340 0.000 0.000 0.241 101 R C 1.172 177.253 176.300 -0.365 0.000 0.914 101 R CA 0.949 56.933 56.100 -0.193 0.000 1.071 101 R CB -0.096 30.107 30.300 -0.162 0.000 1.116 101 R HN 0.843 nan 8.270 nan 0.000 0.524 102 A N 0.405 123.034 122.820 -0.319 0.000 2.452 102 A HA 0.543 4.863 4.320 0.000 0.000 0.285 102 A C -1.339 176.083 177.584 -0.270 0.000 1.209 102 A CA -0.605 51.175 52.037 -0.428 0.000 0.940 102 A CB 0.822 19.672 19.000 -0.249 0.000 1.440 102 A HN 0.170 nan 8.150 nan 0.000 0.480 103 L N 0.111 121.258 121.223 -0.126 0.000 2.377 103 L HA 0.412 4.752 4.340 0.000 0.000 0.270 103 L C -0.084 176.812 176.870 0.044 0.000 0.991 103 L CA -0.022 54.868 54.840 0.084 0.000 0.851 103 L CB 1.232 43.514 42.059 0.372 0.000 1.218 103 L HN 0.770 nan 8.230 nan 0.000 0.420 104 E N 6.399 126.607 120.200 0.014 0.000 1.979 104 E HA 0.179 4.529 4.350 0.000 0.000 0.285 104 E C -0.903 175.704 176.600 0.010 0.000 1.188 104 E CA -0.444 55.954 56.400 -0.003 0.000 1.214 104 E CB 0.084 29.773 29.700 -0.018 0.000 1.210 104 E HN 0.716 nan 8.360 nan 0.000 0.477 105 L N 1.636 122.871 121.223 0.020 0.000 2.261 105 L HA 0.458 4.798 4.340 0.000 0.000 0.289 105 L C -0.241 176.628 176.870 -0.001 0.000 1.059 105 L CA -0.777 54.069 54.840 0.011 0.000 0.816 105 L CB 0.801 42.867 42.059 0.012 0.000 1.191 105 L HN 0.049 nan 8.230 nan 0.000 0.431 106 T N 1.317 115.870 114.554 -0.002 0.000 2.749 106 T HA 0.575 4.925 4.350 0.000 0.000 0.287 106 T C 0.058 174.729 174.700 -0.048 0.000 0.970 106 T CA -0.608 61.499 62.100 0.012 0.000 0.980 106 T CB 1.381 70.267 68.868 0.029 0.000 0.924 106 T HN 0.721 nan 8.240 nan 0.000 0.456 107 V N 0.235 120.079 119.914 -0.117 0.000 2.538 107 V HA 0.791 4.911 4.120 0.000 0.000 0.265 107 V C 0.761 176.618 176.094 -0.396 0.000 0.977 107 V CA 0.019 62.005 62.300 -0.523 0.000 0.852 107 V CB 0.092 31.223 31.823 -1.154 0.000 1.058 107 V HN 1.363 nan 8.190 nan 0.000 0.462 108 G N 4.068 112.880 108.800 0.020 0.000 4.890 108 G HA2 -0.265 3.695 3.960 0.000 0.000 0.221 108 G HA3 -0.265 3.695 3.960 0.000 0.000 0.221 108 G C -0.058 174.795 174.900 -0.079 0.000 1.472 108 G CA 0.233 45.325 45.100 -0.013 0.000 0.962 108 G HN 1.037 nan 8.290 nan 0.000 0.671 109 F N 2.777 122.759 119.950 0.052 0.000 2.613 109 F HA 0.246 4.773 4.527 -0.000 0.000 0.373 109 F C 2.070 177.911 175.800 0.068 0.000 1.085 109 F CA 1.034 59.067 58.000 0.054 0.000 1.309 109 F CB 0.409 39.435 39.000 0.043 0.000 0.986 109 F HN 0.459 nan 8.300 nan 0.000 0.592 110 S N -0.311 115.553 115.700 0.273 0.000 2.603 110 S HA -0.002 4.468 4.470 0.000 0.000 0.220 110 S C 0.019 174.761 174.600 0.236 0.000 0.967 110 S CA 0.163 58.477 58.200 0.190 0.000 0.920 110 S CB -0.632 62.651 63.200 0.139 0.000 0.773 110 S HN 0.679 nan 8.310 nan 0.000 0.529 111 H N 2.741 121.887 119.070 0.126 0.000 2.727 111 H HA 0.493 5.049 4.556 0.000 0.000 0.330 111 H C -2.681 172.683 175.328 0.060 0.000 0.986 111 H CA -1.833 54.252 56.048 0.061 0.000 1.251 111 H CB 1.439 31.211 29.762 0.017 0.000 1.493 111 H HN 0.032 nan 8.280 nan 0.000 0.515 112 P HA 0.001 nan 4.420 nan 0.000 0.269 112 P C -0.817 176.389 177.300 -0.156 0.000 1.217 112 P CA -0.191 62.841 63.100 -0.114 0.000 0.783 112 P CB 1.170 32.787 31.700 -0.139 0.000 0.898 113 V N 2.120 121.987 119.914 -0.078 0.000 2.349 113 V HA 0.143 4.263 4.120 0.000 0.000 0.284 113 V C 0.393 176.454 176.094 -0.056 0.000 1.014 113 V CA -0.855 61.396 62.300 -0.082 0.000 0.826 113 V CB 1.422 33.204 31.823 -0.068 0.000 1.009 113 V HN 0.434 nan 8.190 nan 0.000 0.431 114 V N 3.566 123.439 119.914 -0.068 0.000 2.408 114 V HA 0.594 4.714 4.120 0.000 0.000 0.267 114 V C -0.101 175.975 176.094 -0.029 0.000 1.047 114 V CA -0.375 61.895 62.300 -0.051 0.000 0.937 114 V CB 1.164 32.947 31.823 -0.066 0.000 0.999 114 V HN 0.465 nan 8.190 nan 0.000 0.472 115 V N 4.743 124.657 119.914 -0.000 0.000 2.284 115 V HA 0.350 4.470 4.120 0.000 0.000 0.274 115 V C 0.382 176.471 176.094 -0.009 0.000 1.023 115 V CA -0.359 61.964 62.300 0.038 0.000 0.808 115 V CB 0.763 32.660 31.823 0.123 0.000 1.035 115 V HN 1.049 nan 8.190 nan 0.000 0.445 116 E N 6.893 127.059 120.200 -0.057 0.000 2.376 116 E HA 0.179 4.529 4.350 0.000 0.000 0.266 116 E C -2.055 174.464 176.600 -0.136 0.000 1.009 116 E CA -1.516 54.800 56.400 -0.139 0.000 0.902 116 E CB 0.947 30.593 29.700 -0.091 0.000 0.972 116 E HN 0.457 nan 8.360 nan 0.000 0.439 117 P HA 0.089 nan 4.420 nan 0.000 0.267 117 P C -2.494 174.800 177.300 -0.010 0.000 1.209 117 P CA -0.998 61.985 63.100 -0.196 0.000 0.763 117 P CB 0.450 31.860 31.700 -0.484 0.000 0.816 118 P HA 0.178 nan 4.420 nan 0.000 0.276 118 P C -0.200 177.128 177.300 0.046 0.000 1.252 118 P CA -0.285 62.848 63.100 0.056 0.000 0.802 118 P CB 0.665 32.408 31.700 0.072 0.000 1.035 119 E N 0.452 120.667 120.200 0.026 0.000 2.059 119 E HA 0.324 4.674 4.350 0.000 0.000 0.262 119 E C 0.907 177.525 176.600 0.030 0.000 1.230 119 E CA 0.926 57.338 56.400 0.021 0.000 0.951 119 E CB -1.327 28.380 29.700 0.012 0.000 1.038 119 E HN 0.748 nan 8.360 nan 0.000 0.425 120 G N 3.921 112.744 108.800 0.038 0.000 2.200 120 G HA2 -0.119 3.841 3.960 0.000 0.000 0.145 120 G HA3 -0.119 3.841 3.960 0.000 0.000 0.145 120 G C -0.065 174.870 174.900 0.059 0.000 1.021 120 G CA -0.181 44.944 45.100 0.042 0.000 0.720 120 G HN 0.452 nan 8.290 nan 0.000 0.494 121 I N 1.012 121.632 120.570 0.084 0.000 2.769 121 I HA 0.567 4.737 4.170 0.000 0.000 0.298 121 I C -0.169 176.058 176.117 0.184 0.000 1.128 121 I CA -0.891 60.480 61.300 0.118 0.000 1.031 121 I CB 2.553 40.635 38.000 0.135 0.000 1.235 121 I HN 0.031 nan 8.210 nan 0.000 0.423 122 T N 3.554 118.209 114.554 0.169 0.000 2.932 122 T HA 0.651 5.001 4.350 0.000 0.000 0.289 122 T C -0.919 173.979 174.700 0.330 0.000 1.039 122 T CA -0.513 61.721 62.100 0.224 0.000 1.024 122 T CB 1.464 70.374 68.868 0.070 0.000 1.090 122 T HN 0.078 nan 8.240 nan 0.000 0.496 123 F N 1.282 121.206 119.950 -0.043 0.000 2.508 123 F HA 0.566 5.093 4.527 0.000 0.000 0.325 123 F C 0.575 176.347 175.800 -0.048 0.000 1.090 123 F CA -1.143 56.832 58.000 -0.041 0.000 0.945 123 F CB 1.710 40.691 39.000 -0.032 0.000 1.156 123 F HN 0.396 nan 8.300 nan 0.000 0.463 124 E N 1.151 121.398 120.200 0.079 0.000 2.320 124 E HA 0.704 5.054 4.350 0.000 0.000 0.264 124 E C -1.151 175.470 176.600 0.035 0.000 0.923 124 E CA -0.756 55.661 56.400 0.028 0.000 0.796 124 E CB 2.846 32.528 29.700 -0.030 0.000 1.262 124 E HN 0.293 nan 8.360 nan 0.000 0.428 125 V N 2.127 122.055 119.914 0.023 0.000 3.535 125 V HA 0.075 4.195 4.120 0.000 0.000 0.439 125 V C -1.807 174.296 176.094 0.014 0.000 1.462 125 V CA -0.735 61.579 62.300 0.025 0.000 1.966 125 V CB 1.074 32.919 31.823 0.037 0.000 1.026 125 V HN 0.523 nan 8.190 nan 0.000 0.579 126 P HA 0.015 nan 4.420 nan 0.000 0.228 126 P C 0.302 177.607 177.300 0.009 0.000 1.151 126 P CA 1.257 64.359 63.100 0.004 0.000 0.770 126 P CB 0.948 32.647 31.700 -0.001 0.000 0.786 127 E N -1.972 118.237 120.200 0.015 0.000 2.423 127 E HA 0.239 4.589 4.350 0.000 0.000 0.280 127 E C -2.495 174.120 176.600 0.026 0.000 1.030 127 E CA -1.693 54.719 56.400 0.019 0.000 0.812 127 E CB 1.614 31.327 29.700 0.020 0.000 1.313 127 E HN -0.236 nan 8.360 nan 0.000 0.456 128 P HA -0.019 nan 4.420 nan 0.000 0.227 128 P C 0.941 178.270 177.300 0.048 0.000 1.161 128 P CA 1.220 64.342 63.100 0.037 0.000 0.788 128 P CB 0.300 32.022 31.700 0.036 0.000 0.822 129 T N -4.604 109.980 114.554 0.049 0.000 3.069 129 T HA 0.266 4.616 4.350 0.000 0.000 0.252 129 T C 0.641 175.376 174.700 0.059 0.000 1.053 129 T CA -0.288 61.850 62.100 0.064 0.000 0.964 129 T CB -0.044 68.864 68.868 0.067 0.000 1.005 129 T HN -0.053 nan 8.240 nan 0.000 0.532 130 R N 0.515 121.039 120.500 0.041 0.000 2.561 130 R HA 0.742 5.082 4.340 0.000 0.000 0.297 130 R C -1.819 174.491 176.300 0.017 0.000 0.969 130 R CA -0.767 55.352 56.100 0.031 0.000 0.879 130 R CB 2.708 33.021 30.300 0.022 0.000 1.178 130 R HN 0.072 nan 8.270 nan 0.000 0.445 131 V N 3.959 123.874 119.914 0.003 0.000 2.610 131 V HA 0.394 4.514 4.120 0.000 0.000 0.298 131 V C -0.665 175.387 176.094 -0.069 0.000 1.067 131 V CA -0.848 61.438 62.300 -0.024 0.000 0.894 131 V CB 2.003 33.814 31.823 -0.020 0.000 1.015 131 V HN 0.796 nan 8.190 nan 0.000 0.432 132 R N 3.457 123.907 120.500 -0.084 0.000 2.803 132 R HA 0.924 5.264 4.340 0.000 0.000 0.276 132 R C -1.942 174.254 176.300 -0.173 0.000 0.978 132 R CA -0.816 55.214 56.100 -0.117 0.000 0.939 132 R CB 2.429 32.687 30.300 -0.069 0.000 1.179 132 R HN 0.316 nan 8.270 nan 0.000 0.472 133 V N 2.150 121.937 119.914 -0.212 0.000 2.407 133 V HA 0.265 4.385 4.120 0.000 0.000 0.291 133 V C -0.522 175.498 176.094 -0.123 0.000 1.018 133 V CA -0.570 61.572 62.300 -0.264 0.000 0.842 133 V CB 1.923 33.470 31.823 -0.460 0.000 0.996 133 V HN 0.895 nan 8.190 nan 0.000 0.426 134 S N 3.619 119.265 115.700 -0.090 0.000 2.513 134 S HA 0.771 5.241 4.470 0.000 0.000 0.276 134 S C 0.377 174.998 174.600 0.034 0.000 1.254 134 S CA -0.313 57.862 58.200 -0.041 0.000 1.053 134 S CB 1.480 64.529 63.200 -0.252 0.000 0.958 134 S HN 1.026 nan 8.310 nan 0.000 0.491 135 G N 0.910 109.781 108.800 0.118 0.000 2.659 135 G HA2 0.564 4.524 3.960 0.000 0.000 0.296 135 G HA3 0.564 4.524 3.960 0.000 0.000 0.296 135 G C 0.010 174.978 174.900 0.114 0.000 1.369 135 G CA -0.723 44.432 45.100 0.092 0.000 0.937 135 G HN 0.525 nan 8.290 nan 0.000 0.485 136 I N 0.185 120.803 120.570 0.080 0.000 2.761 136 I HA 0.057 4.227 4.170 0.000 0.000 0.261 136 I C 1.303 177.445 176.117 0.042 0.000 1.198 136 I CA 0.481 61.821 61.300 0.067 0.000 1.482 136 I CB -0.116 37.915 38.000 0.050 0.000 1.100 136 I HN 0.459 nan 8.210 nan 0.000 0.445 137 D N -0.687 119.734 120.400 0.036 0.000 2.567 137 D HA 0.174 4.814 4.640 0.000 0.000 0.275 137 D C 0.899 177.207 176.300 0.013 0.000 1.195 137 D CA -0.133 53.879 54.000 0.020 0.000 1.087 137 D CB 2.041 42.852 40.800 0.018 0.000 1.165 137 D HN -0.217 nan 8.370 nan 0.000 0.609 138 K N -0.786 119.617 120.400 0.005 0.000 2.431 138 K HA -0.018 4.302 4.320 0.000 0.000 0.213 138 K C 1.664 178.264 176.600 0.000 0.000 1.258 138 K CA 0.580 56.866 56.287 -0.002 0.000 0.845 138 K CB -0.328 32.167 32.500 -0.009 0.000 1.498 138 K HN 0.195 nan 8.250 nan 0.000 0.451 139 Q N 0.943 120.744 119.800 0.003 0.000 2.500 139 Q HA -0.011 4.329 4.340 0.000 0.000 0.213 139 Q C 0.926 176.931 176.000 0.008 0.000 0.974 139 Q CA 1.471 57.277 55.803 0.006 0.000 0.918 139 Q CB 0.039 28.781 28.738 0.006 0.000 0.980 139 Q HN 0.218 nan 8.270 nan 0.000 0.505 140 K N -0.285 120.120 120.400 0.008 0.000 2.099 140 K HA 0.070 4.390 4.320 0.000 0.000 0.203 140 K C 1.886 178.488 176.600 0.002 0.000 1.047 140 K CA 0.990 57.284 56.287 0.012 0.000 0.963 140 K CB 0.160 32.672 32.500 0.020 0.000 0.759 140 K HN 0.087 nan 8.250 nan 0.000 0.451 141 V N 1.092 121.003 119.914 -0.004 0.000 2.358 141 V HA -0.153 3.967 4.120 0.000 0.000 0.246 141 V C 2.356 178.422 176.094 -0.046 0.000 1.047 141 V CA 2.213 64.496 62.300 -0.029 0.000 1.035 141 V CB -1.009 30.804 31.823 -0.017 0.000 0.658 141 V HN 0.471 nan 8.190 nan 0.000 0.452 142 G N -1.373 107.413 108.800 -0.024 0.000 2.422 142 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 142 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 142 G C 1.512 176.414 174.900 0.003 0.000 1.140 142 G CA 0.309 45.401 45.100 -0.014 0.000 0.775 142 G HN 0.409 nan 8.290 nan 0.000 0.545 143 Q N -0.196 119.606 119.800 0.004 0.000 2.435 143 Q HA 0.112 4.452 4.340 0.000 0.000 0.207 143 Q C 2.363 178.368 176.000 0.009 0.000 0.956 143 Q CA 0.385 56.197 55.803 0.015 0.000 0.917 143 Q CB 0.479 29.227 28.738 0.016 0.000 0.997 143 Q HN 0.449 nan 8.270 nan 0.000 0.497 144 V N -0.687 119.218 119.914 -0.016 0.000 3.621 144 V HA 0.110 4.230 4.120 0.000 0.000 0.263 144 V C 1.992 178.041 176.094 -0.074 0.000 1.272 144 V CA 0.883 63.165 62.300 -0.031 0.000 1.080 144 V CB 0.122 31.920 31.823 -0.041 0.000 0.816 144 V HN 0.161 nan 8.190 nan 0.000 0.451 145 A N 0.846 123.607 122.820 -0.098 0.000 1.908 145 A HA -0.128 4.192 4.320 0.000 0.000 0.218 145 A C 2.364 179.899 177.584 -0.081 0.000 1.181 145 A CA 2.314 54.238 52.037 -0.189 0.000 0.627 145 A CB -0.570 18.277 19.000 -0.254 0.000 0.818 145 A HN 0.546 nan 8.150 nan 0.000 0.445 146 A N 0.180 123.035 122.820 0.059 0.000 1.840 146 A HA -0.167 4.153 4.320 0.000 0.000 0.214 146 A C 1.851 179.488 177.584 0.089 0.000 1.198 146 A CA 1.423 53.555 52.037 0.160 0.000 0.608 146 A CB -0.962 18.121 19.000 0.138 0.000 0.839 146 A HN 0.685 nan 8.150 nan 0.000 0.443 147 N N -0.008 118.721 118.700 0.047 0.000 2.182 147 N HA -0.185 4.555 4.740 0.000 0.000 0.192 147 N C 1.505 177.034 175.510 0.032 0.000 1.007 147 N CA 1.395 54.466 53.050 0.035 0.000 0.873 147 N CB -0.291 38.213 38.487 0.029 0.000 0.998 147 N HN 0.374 nan 8.380 nan 0.000 0.436 148 I N 0.963 121.542 120.570 0.015 0.000 2.353 148 I HA -0.157 4.013 4.170 0.000 0.000 0.248 148 I C 2.486 178.623 176.117 0.032 0.000 1.119 148 I CA 0.964 62.268 61.300 0.006 0.000 1.417 148 I CB -0.783 37.183 38.000 -0.058 0.000 1.078 148 I HN 0.162 nan 8.210 nan 0.000 0.421 149 R N 1.020 121.563 120.500 0.071 0.000 2.062 149 R HA -0.090 4.250 4.340 0.000 0.000 0.229 149 R C 2.439 178.776 176.300 0.062 0.000 1.128 149 R CA 1.383 57.543 56.100 0.099 0.000 0.960 149 R CB -0.118 30.319 30.300 0.228 0.000 0.855 149 R HN 0.262 nan 8.270 nan 0.000 0.432 150 A N 2.031 124.889 122.820 0.063 0.000 1.896 150 A HA -0.239 4.081 4.320 0.000 0.000 0.220 150 A C 1.999 179.616 177.584 0.054 0.000 1.206 150 A CA 1.887 53.952 52.037 0.047 0.000 0.647 150 A CB -0.787 18.237 19.000 0.040 0.000 0.828 150 A HN 0.357 nan 8.150 nan 0.000 0.455 151 I N -1.690 118.911 120.570 0.051 0.000 2.358 151 I HA -0.206 3.964 4.170 0.000 0.000 0.257 151 I C 1.383 177.602 176.117 0.170 0.000 1.123 151 I CA 1.941 63.282 61.300 0.069 0.000 1.393 151 I CB -0.955 37.073 38.000 0.047 0.000 1.073 151 I HN 0.439 nan 8.210 nan 0.000 0.437 152 R N 0.814 121.376 120.500 0.102 0.000 2.891 152 R HA 0.095 4.435 4.340 0.000 0.000 0.202 152 R C -0.192 176.108 176.300 -0.000 0.000 1.510 152 R CA -0.372 55.775 56.100 0.077 0.000 1.294 152 R CB 0.257 30.561 30.300 0.006 0.000 1.556 152 R HN 0.035 nan 8.270 nan 0.000 0.694 153 K N 0.770 121.170 120.400 -0.000 0.000 2.339 153 K HA 0.235 4.555 4.320 0.000 0.000 0.260 153 K C -2.110 174.428 176.600 -0.103 0.000 0.989 153 K CA -0.772 55.481 56.287 -0.058 0.000 0.888 153 K CB -0.125 32.356 32.500 -0.031 0.000 0.983 153 K HN 0.225 nan 8.250 nan 0.000 0.515 154 P HA 0.158 nan 4.420 nan 0.000 0.314 154 P C -0.860 176.412 177.300 -0.046 0.000 1.306 154 P CA -0.582 62.397 63.100 -0.202 0.000 0.782 154 P CB 1.014 32.344 31.700 -0.617 0.000 1.337 155 S N -2.483 113.236 115.700 0.032 0.000 4.231 155 S HA -0.013 4.457 4.470 0.000 0.000 0.464 155 S C -0.024 174.619 174.600 0.071 0.000 0.821 155 S CA 0.017 58.263 58.200 0.077 0.000 1.138 155 S CB -2.212 61.014 63.200 0.043 0.000 0.718 155 S HN 0.780 nan 8.310 nan 0.000 0.617 156 A N 3.624 126.499 122.820 0.091 0.000 3.074 156 A HA 0.481 4.801 4.320 0.000 0.000 0.251 156 A C 0.689 178.365 177.584 0.154 0.000 1.695 156 A CA 0.573 52.664 52.037 0.090 0.000 1.343 156 A CB -0.847 18.188 19.000 0.059 0.000 1.078 156 A HN 2.009 nan 8.150 nan 0.000 0.644 157 Y N 0.426 120.699 120.300 -0.045 0.000 3.721 157 Y HA -0.293 4.257 4.550 0.000 0.000 0.218 157 Y C -0.190 175.671 175.900 -0.066 0.000 1.188 157 Y CA 1.436 59.471 58.100 -0.109 0.000 1.607 157 Y CB -2.534 35.893 38.460 -0.054 0.000 1.496 157 Y HN 0.930 nan 8.280 nan 0.000 0.626 158 H N -1.729 117.390 119.070 0.081 0.000 3.489 158 H HA 0.248 4.804 4.556 0.000 0.000 0.391 158 H C 0.478 175.821 175.328 0.024 0.000 1.407 158 H CA 0.684 56.745 56.048 0.022 0.000 1.948 158 H CB -0.796 28.912 29.762 -0.090 0.000 2.400 158 H HN 0.252 nan 8.280 nan 0.000 0.478 159 E N 0.677 121.016 120.200 0.232 0.000 2.455 159 E HA -0.143 4.207 4.350 0.000 0.000 0.282 159 E C -0.703 176.005 176.600 0.180 0.000 1.275 159 E CA 1.427 57.905 56.400 0.130 0.000 1.147 159 E CB -0.992 28.728 29.700 0.034 0.000 1.906 159 E HN 0.653 nan 8.360 nan 0.000 0.603 160 K N 1.319 121.749 120.400 0.050 0.000 2.599 160 K HA 0.276 4.596 4.320 0.000 0.000 0.275 160 K C 0.586 177.256 176.600 0.116 0.000 0.983 160 K CA 1.656 57.941 56.287 -0.004 0.000 1.076 160 K CB -0.615 31.781 32.500 -0.173 0.000 0.822 160 K HN 0.802 nan 8.250 nan 0.000 0.485 161 G N 1.498 110.431 108.800 0.222 0.000 2.333 161 G HA2 0.090 4.050 3.960 0.000 0.000 0.330 161 G HA3 0.090 4.050 3.960 0.000 0.000 0.330 161 G C -1.646 173.224 174.900 -0.049 0.000 1.465 161 G CA -1.000 44.093 45.100 -0.012 0.000 0.996 161 G HN 0.596 nan 8.290 nan 0.000 0.655 162 I N 1.861 122.332 120.570 -0.164 0.000 2.347 162 I HA 0.605 4.775 4.170 0.000 0.000 0.283 162 I C -0.494 175.612 176.117 -0.018 0.000 1.058 162 I CA -0.984 60.310 61.300 -0.010 0.000 1.202 162 I CB -0.167 37.836 38.000 0.006 0.000 1.386 162 I HN 0.478 nan 8.210 nan 0.000 0.475 163 Y N 6.252 126.639 120.300 0.145 0.000 2.534 163 Y HA 0.349 4.899 4.550 0.000 0.000 0.338 163 Y C 0.159 176.244 175.900 0.308 0.000 1.279 163 Y CA -0.303 57.910 58.100 0.188 0.000 1.436 163 Y CB -0.002 38.531 38.460 0.121 0.000 1.573 163 Y HN 0.364 nan 8.280 nan 0.000 0.567 164 Y N -0.760 119.671 120.300 0.218 0.000 2.344 164 Y HA 0.403 4.953 4.550 0.000 0.000 0.261 164 Y C 1.573 177.519 175.900 0.076 0.000 1.080 164 Y CA 0.820 58.984 58.100 0.108 0.000 1.151 164 Y CB -0.629 37.879 38.460 0.080 0.000 1.059 164 Y HN 0.554 nan 8.280 nan 0.000 0.490 165 A N -1.356 121.622 122.820 0.263 0.000 2.726 165 A HA 0.436 4.756 4.320 0.000 0.000 0.192 165 A C 0.822 178.448 177.584 0.070 0.000 1.412 165 A CA 0.474 52.585 52.037 0.123 0.000 1.073 165 A CB -0.627 18.435 19.000 0.103 0.000 1.331 165 A HN 0.341 nan 8.150 nan 0.000 0.537 166 G N -0.154 108.693 108.800 0.079 0.000 2.389 166 G HA2 0.517 4.477 3.960 0.000 0.000 0.328 166 G HA3 0.517 4.477 3.960 0.000 0.000 0.328 166 G C -0.441 174.445 174.900 -0.024 0.000 1.133 166 G CA -0.204 44.912 45.100 0.026 0.000 0.891 166 G HN 0.251 nan 8.290 nan 0.000 0.485 167 E N 0.475 120.641 120.200 -0.057 0.000 2.345 167 E HA 0.276 4.626 4.350 0.000 0.000 0.259 167 E C -1.749 174.822 176.600 -0.048 0.000 1.117 167 E CA -1.230 55.096 56.400 -0.123 0.000 0.913 167 E CB 0.964 30.596 29.700 -0.113 0.000 1.057 167 E HN 0.338 nan 8.360 nan 0.000 0.432 168 P HA 0.090 nan 4.420 nan 0.000 0.293 168 P C -0.568 176.861 177.300 0.216 0.000 1.300 168 P CA -0.280 62.914 63.100 0.158 0.000 0.792 168 P CB 1.030 32.897 31.700 0.277 0.000 0.925 169 V N 5.392 125.424 119.914 0.196 0.000 2.811 169 V HA 0.078 4.198 4.120 0.000 0.000 0.302 169 V C 1.434 177.698 176.094 0.282 0.000 1.063 169 V CA -0.553 61.850 62.300 0.173 0.000 1.088 169 V CB 0.323 32.202 31.823 0.094 0.000 0.982 169 V HN 0.750 nan 8.190 nan 0.000 0.485 170 R N 0.000 120.675 120.500 0.292 0.000 2.786 170 R HA 0.000 4.340 4.340 0.000 0.000 0.208 170 R CA 0.000 56.340 56.100 0.401 0.000 0.921 170 R CB 0.000 30.422 30.300 0.204 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535