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 1dic_1_A DATA FIRST_RESID 16 DATA SEQUENCE ILGGREAEAH ARPYMASVQL NXGAHLcGGV LVAEQWVLSA AHcLEDGKVQ DATA SEQUENCE VLLGAHSLSQ PEPSKRLYDV LRAVPHPDSQ PDTIDHDLLL LQLSEKATLG DATA SEQUENCE XXPAVRPLWQ RVDDVAPGTL cDVAGWGIVN HAXGRRPDSL QHVLLPVLDR DATA SEQUENCE ATcNTHHDGA ITERLMcAES NRRDScKGDS GGPLVcGXXX XGVLEGVVTS DATA SEQUENCE GSRVcGNKKP GIYTRVASYA AWIDSVLA 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 0.000 176.128 176.117 0.018 0.000 1.063 16 I CA 0.000 61.315 61.300 0.025 0.000 1.566 16 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 17 L N 4.114 125.352 121.223 0.026 0.000 2.309 17 L HA 0.742 5.082 4.340 0.000 0.000 0.282 17 L C 1.124 177.988 176.870 -0.011 0.000 1.036 17 L CA 0.655 55.505 54.840 0.016 0.000 0.806 17 L CB 1.487 43.571 42.059 0.042 0.000 1.220 17 L HN 0.911 nan 8.230 nan 0.000 0.429 18 G N 1.955 110.738 108.800 -0.029 0.000 2.160 18 G HA2 -0.183 3.777 3.960 0.000 0.000 0.251 18 G HA3 -0.183 3.777 3.960 0.000 0.000 0.251 18 G C 0.424 175.286 174.900 -0.063 0.000 1.008 18 G CA 0.281 45.356 45.100 -0.042 0.000 0.724 18 G HN 1.077 nan 8.290 nan 0.000 0.514 19 G N -0.710 108.045 108.800 -0.074 0.000 2.857 19 G HA2 0.902 4.862 3.960 0.000 0.000 0.217 19 G HA3 0.902 4.862 3.960 0.000 0.000 0.217 19 G C -0.042 174.789 174.900 -0.115 0.000 1.357 19 G CA -0.344 44.677 45.100 -0.131 0.000 1.033 19 G HN 1.020 nan 8.290 nan 0.000 0.571 20 R N -0.859 119.553 120.500 -0.148 0.000 2.764 20 R HA 0.499 4.840 4.340 0.000 0.000 0.270 20 R C -0.993 175.326 176.300 0.031 0.000 1.014 20 R CA -0.857 55.210 56.100 -0.055 0.000 0.904 20 R CB 1.684 31.958 30.300 -0.044 0.000 1.236 20 R HN 0.526 nan 8.270 nan 0.000 0.466 21 E N 0.957 121.192 120.200 0.057 0.000 2.414 21 E HA 0.207 4.557 4.350 0.000 0.000 0.263 21 E C -0.494 176.210 176.600 0.173 0.000 1.000 21 E CA -0.063 56.392 56.400 0.091 0.000 0.914 21 E CB 0.825 30.579 29.700 0.089 0.000 0.948 21 E HN 0.568 nan 8.360 nan 0.000 0.444 22 A N 4.283 127.202 122.820 0.165 0.000 2.304 22 A HA 0.172 4.492 4.320 0.000 0.000 0.271 22 A C -0.488 177.086 177.584 -0.017 0.000 1.091 22 A CA -0.543 51.517 52.037 0.038 0.000 0.812 22 A CB 0.410 19.340 19.000 -0.117 0.000 1.056 22 A HN 0.736 nan 8.150 nan 0.000 0.489 23 E N 1.074 121.185 120.200 -0.148 0.000 2.417 23 E HA 0.368 4.718 4.350 0.000 0.000 0.261 23 E C 0.378 176.789 176.600 -0.315 0.000 1.000 23 E CA 0.593 56.882 56.400 -0.184 0.000 0.919 23 E CB 0.444 30.058 29.700 -0.142 0.000 0.955 23 E HN 0.741 nan 8.360 nan 0.000 0.455 24 A N 3.732 126.231 122.820 -0.534 0.000 2.561 24 A HA -0.010 4.310 4.320 0.000 0.000 0.251 24 A C -0.249 177.155 177.584 -0.300 0.000 1.062 24 A CA 0.260 51.816 52.037 -0.801 0.000 0.761 24 A CB -0.660 17.923 19.000 -0.695 0.000 0.986 24 A HN 0.943 nan 8.150 nan 0.000 0.510 25 H N -0.143 118.846 119.070 -0.135 0.000 2.921 25 H HA -0.267 4.282 4.556 -0.012 0.000 0.281 25 H C 1.277 176.545 175.328 -0.099 0.000 1.165 25 H CA 1.022 57.029 56.048 -0.067 0.000 1.151 25 H CB -1.622 28.118 29.762 -0.037 0.000 1.311 25 H HN 0.937 nan 8.280 nan 0.000 0.361 26 A N 0.527 123.302 122.820 -0.074 0.000 2.208 26 A HA 0.136 4.456 4.320 0.000 0.000 0.209 26 A C 1.306 178.810 177.584 -0.133 0.000 1.161 26 A CA 0.468 52.453 52.037 -0.087 0.000 0.782 26 A CB 0.274 19.204 19.000 -0.116 0.000 0.816 26 A HN 0.382 nan 8.150 nan 0.000 0.477 27 R N 0.077 120.433 120.500 -0.240 0.000 2.564 27 R HA 0.201 4.541 4.340 0.000 0.000 0.282 27 R C -2.165 173.772 176.300 -0.605 0.000 1.573 27 R CA -1.485 54.273 56.100 -0.571 0.000 1.588 27 R CB 0.994 30.908 30.300 -0.644 0.000 1.154 27 R HN 0.183 nan 8.270 nan 0.000 0.606 28 P HA -0.191 nan 4.420 nan 0.000 0.226 28 P C 0.361 177.630 177.300 -0.052 0.000 1.146 28 P CA 1.154 64.197 63.100 -0.095 0.000 0.773 28 P CB 0.109 31.819 31.700 0.017 0.000 0.772 29 Y N -2.970 117.386 120.300 0.093 0.000 2.523 29 Y HA 0.415 4.967 4.550 0.003 0.000 0.279 29 Y C 1.200 177.171 175.900 0.118 0.000 1.139 29 Y CA -1.196 56.963 58.100 0.098 0.000 1.296 29 Y CB -1.260 37.253 38.460 0.088 0.000 1.045 29 Y HN -0.242 nan 8.280 nan 0.000 0.538 30 M N 2.351 121.891 119.600 -0.100 0.000 2.238 30 M HA 0.461 4.942 4.480 0.000 0.000 0.350 30 M C -0.363 176.097 176.300 0.267 0.000 1.321 30 M CA -0.483 54.883 55.300 0.110 0.000 1.097 30 M CB 0.115 32.673 32.600 -0.069 0.000 1.713 30 M HN 0.362 nan 8.290 nan 0.000 0.455 31 A N 3.424 126.447 122.820 0.339 0.000 2.401 31 A HA 0.758 5.078 4.320 0.000 0.000 0.310 31 A C -0.994 176.824 177.584 0.391 0.000 1.075 31 A CA -0.712 51.513 52.037 0.314 0.000 0.746 31 A CB 1.573 20.698 19.000 0.207 0.000 1.277 31 A HN 0.720 nan 8.150 nan 0.000 0.425 32 S N 1.247 117.077 115.700 0.216 0.000 2.474 32 S HA 0.530 5.000 4.470 0.000 0.000 0.321 32 S C -0.806 173.822 174.600 0.046 0.000 1.080 32 S CA -0.428 57.848 58.200 0.128 0.000 1.106 32 S CB 0.513 63.560 63.200 -0.256 0.000 0.984 32 S HN 0.816 nan 8.310 nan 0.000 0.464 33 V N 6.857 126.773 119.914 0.004 0.000 2.385 33 V HA 0.370 4.490 4.120 0.000 0.000 0.269 33 V C 0.114 176.131 176.094 -0.128 0.000 1.043 33 V CA -0.338 61.936 62.300 -0.043 0.000 0.906 33 V CB 0.976 32.782 31.823 -0.029 0.000 0.995 33 V HN 0.836 nan 8.190 nan 0.000 0.467 34 Q N 4.102 123.855 119.800 -0.079 0.000 2.306 34 Q HA 0.658 4.998 4.340 0.000 0.000 0.265 34 Q C -1.198 174.768 176.000 -0.058 0.000 1.022 34 Q CA -1.027 54.727 55.803 -0.082 0.000 0.853 34 Q CB 3.064 31.767 28.738 -0.059 0.000 1.327 34 Q HN 0.525 nan 8.270 nan 0.000 0.449 35 L N 3.298 124.488 121.223 -0.055 0.000 2.342 35 L HA 0.402 4.742 4.340 0.000 0.000 0.276 35 L C -0.867 175.986 176.870 -0.029 0.000 0.997 35 L CA 0.133 54.951 54.840 -0.037 0.000 0.838 35 L CB 0.593 42.631 42.059 -0.035 0.000 1.224 35 L HN 0.630 nan 8.230 nan 0.000 0.416 39 A N 0.555 123.358 122.820 -0.029 0.000 2.330 39 A HA 0.700 5.020 4.320 0.000 0.000 0.327 39 A C -0.338 177.237 177.584 -0.015 0.000 1.155 39 A CA -0.617 51.410 52.037 -0.017 0.000 0.803 39 A CB 0.655 19.650 19.000 -0.008 0.000 1.208 39 A HN 0.632 nan 8.150 nan 0.000 0.477 40 H N 1.460 120.472 119.070 -0.096 0.000 3.001 40 H HA 0.239 4.795 4.556 0.000 0.000 0.334 40 H C 0.385 175.693 175.328 -0.034 0.000 1.034 40 H CA 0.721 56.708 56.048 -0.102 0.000 1.420 40 H CB 0.615 30.288 29.762 -0.149 0.000 1.405 40 H HN 0.562 nan 8.280 nan 0.000 0.593 41 L N 3.694 124.536 121.223 -0.634 0.000 2.638 41 L HA 0.363 4.703 4.340 0.000 0.000 0.195 41 L C -0.360 176.233 176.870 -0.462 0.000 1.065 41 L CA 0.692 55.303 54.840 -0.382 0.000 0.859 41 L CB 0.513 42.458 42.059 -0.190 0.000 1.269 41 L HN 0.680 nan 8.230 nan 0.000 0.484 42 c N -0.817 117.463 118.600 -0.533 0.000 3.241 42 c HA 0.787 5.357 4.570 0.000 0.000 0.312 42 c C 0.536 174.616 174.090 -0.016 0.000 1.350 42 c CA -0.750 55.465 56.329 -0.189 0.000 1.415 42 c CB 1.007 43.485 42.510 -0.053 0.000 1.770 42 c HN 0.550 nan 8.230 nan 0.000 0.466 43 G N -0.055 108.873 108.800 0.212 0.000 2.580 43 G HA2 0.664 4.624 3.960 0.000 0.000 0.278 43 G HA3 0.664 4.624 3.960 0.000 0.000 0.278 43 G C -0.194 174.833 174.900 0.211 0.000 1.212 43 G CA 0.342 45.640 45.100 0.330 0.000 0.939 43 G HN 1.350 nan 8.290 nan 0.000 0.513 44 G N -2.414 106.528 108.800 0.237 0.000 2.623 44 G HA2 0.581 4.541 3.960 0.000 0.000 0.290 44 G HA3 0.581 4.541 3.960 0.000 0.000 0.290 44 G C -1.834 173.193 174.900 0.212 0.000 1.437 44 G CA -0.395 44.813 45.100 0.180 0.000 0.798 44 G HN 1.088 nan 8.290 nan 0.000 0.488 45 V N 0.427 120.446 119.914 0.176 0.000 2.638 45 V HA 0.525 4.646 4.120 0.000 0.000 0.306 45 V C -0.467 175.728 176.094 0.168 0.000 1.052 45 V CA -0.830 61.592 62.300 0.205 0.000 0.885 45 V CB 1.631 33.532 31.823 0.131 0.000 0.999 45 V HN 0.794 nan 8.190 nan 0.000 0.424 46 L N 5.906 127.253 121.223 0.206 0.000 2.369 46 L HA 0.381 4.721 4.340 0.000 0.000 0.279 46 L C 0.858 177.827 176.870 0.165 0.000 1.108 46 L CA 0.556 55.493 54.840 0.162 0.000 0.852 46 L CB 1.318 43.469 42.059 0.153 0.000 1.169 46 L HN 0.675 nan 8.230 nan 0.000 0.452 47 V N 2.213 122.217 119.914 0.149 0.000 3.605 47 V HA 0.784 4.905 4.120 0.000 0.000 0.284 47 V C 0.526 176.748 176.094 0.214 0.000 1.386 47 V CA 0.533 62.938 62.300 0.174 0.000 1.053 47 V CB -0.568 31.283 31.823 0.047 0.000 0.857 47 V HN 0.850 nan 8.190 nan 0.000 0.436 48 A N -0.402 122.537 122.820 0.199 0.000 2.599 48 A HA 0.607 4.927 4.320 0.000 0.000 0.290 48 A C 0.396 178.071 177.584 0.152 0.000 1.101 48 A CA 0.008 52.167 52.037 0.203 0.000 0.674 48 A CB 0.798 19.968 19.000 0.282 0.000 1.277 48 A HN 0.071 nan 8.150 nan 0.000 0.419 49 E N -0.348 119.921 120.200 0.116 0.000 2.160 49 E HA -0.221 4.130 4.350 0.000 0.000 0.195 49 E C 1.118 177.695 176.600 -0.038 0.000 0.991 49 E CA 1.699 58.122 56.400 0.038 0.000 0.810 49 E CB 0.194 29.915 29.700 0.035 0.000 0.742 49 E HN 0.570 nan 8.360 nan 0.000 0.466 50 Q N -1.093 118.695 119.800 -0.021 0.000 2.135 50 Q HA 0.084 4.424 4.340 0.000 0.000 0.222 50 Q C -1.306 174.415 176.000 -0.465 0.000 0.808 50 Q CA -0.296 55.355 55.803 -0.253 0.000 1.049 50 Q CB 0.614 29.175 28.738 -0.294 0.000 1.168 50 Q HN 0.084 nan 8.270 nan 0.000 0.483 51 W N -0.066 121.194 121.300 -0.065 0.000 2.839 51 W HA 0.535 5.193 4.660 -0.002 0.000 0.334 51 W C -1.017 175.472 176.519 -0.049 0.000 1.064 51 W CA -0.676 56.631 57.345 -0.063 0.000 1.236 51 W CB 1.641 31.059 29.460 -0.071 0.000 1.405 51 W HN -0.302 nan 8.180 nan 0.000 0.478 52 V N 4.667 124.698 119.914 0.195 0.000 2.495 52 V HA 0.426 4.546 4.120 0.000 0.000 0.298 52 V C -0.773 175.403 176.094 0.137 0.000 1.031 52 V CA -1.054 61.324 62.300 0.131 0.000 0.871 52 V CB 1.545 33.414 31.823 0.077 0.000 0.988 52 V HN 0.377 nan 8.190 nan 0.000 0.432 53 L N 4.520 125.798 121.223 0.092 0.000 2.289 53 L HA 0.815 5.155 4.340 0.000 0.000 0.285 53 L C 0.070 176.984 176.870 0.072 0.000 1.049 53 L CA 1.152 56.028 54.840 0.060 0.000 0.804 53 L CB 1.556 43.604 42.059 -0.019 0.000 1.195 53 L HN 0.784 nan 8.230 nan 0.000 0.428 54 S N 3.034 118.775 115.700 0.069 0.000 2.973 54 S HA 0.923 5.393 4.470 0.000 0.000 0.317 54 S C -1.267 173.344 174.600 0.019 0.000 1.196 54 S CA -0.146 58.087 58.200 0.055 0.000 0.894 54 S CB 1.056 64.290 63.200 0.058 0.000 1.292 54 S HN 0.981 nan 8.310 nan 0.000 0.614 55 A N 0.481 123.301 122.820 0.000 0.000 2.312 55 A HA 0.788 5.109 4.320 0.000 0.000 0.326 55 A C 1.037 178.576 177.584 -0.075 0.000 1.172 55 A CA 0.091 52.098 52.037 -0.050 0.000 0.821 55 A CB 0.740 19.721 19.000 -0.032 0.000 1.166 55 A HN 1.283 nan 8.150 nan 0.000 0.493 56 A N 0.935 123.652 122.820 -0.173 0.000 1.883 56 A HA -0.164 4.156 4.320 0.000 0.000 0.217 56 A C 1.625 179.085 177.584 -0.207 0.000 1.186 56 A CA 1.830 53.736 52.037 -0.219 0.000 0.624 56 A CB -0.964 17.830 19.000 -0.343 0.000 0.822 56 A HN 0.897 nan 8.150 nan 0.000 0.444 57 H N -1.035 118.016 119.070 -0.032 0.000 2.543 57 H HA -0.082 4.474 4.556 0.000 0.000 0.286 57 H C 2.113 177.428 175.328 -0.022 0.000 1.037 57 H CA 0.902 56.933 56.048 -0.028 0.000 1.250 57 H CB -0.580 29.159 29.762 -0.038 0.000 1.373 57 H HN 0.556 nan 8.280 nan 0.000 0.580 58 c N 0.049 118.679 118.600 0.050 0.000 2.450 58 c HA -0.060 4.510 4.570 0.000 0.000 0.279 58 c C 2.803 176.901 174.090 0.014 0.000 1.335 58 c CA 0.133 56.476 56.329 0.023 0.000 1.749 58 c CB -0.954 41.557 42.510 0.002 0.000 1.963 58 c HN 0.379 nan 8.230 nan 0.000 0.501 59 L N 1.386 122.616 121.223 0.012 0.000 2.179 59 L HA 0.080 4.420 4.340 0.000 0.000 0.208 59 L C 1.703 178.586 176.870 0.021 0.000 1.096 59 L CA 1.263 56.109 54.840 0.012 0.000 0.779 59 L CB -0.768 41.297 42.059 0.010 0.000 0.922 59 L HN 0.329 nan 8.230 nan 0.000 0.443 60 E N 1.655 121.880 120.200 0.041 0.000 3.465 60 E HA -0.138 4.212 4.350 0.000 0.000 0.282 60 E C -0.894 175.725 176.600 0.032 0.000 1.119 60 E CA 0.783 57.216 56.400 0.055 0.000 1.177 60 E CB -1.422 28.343 29.700 0.110 0.000 1.022 60 E HN 0.725 nan 8.360 nan 0.000 0.446 61 D N -1.105 119.294 120.400 -0.000 0.000 2.763 61 D HA 0.059 4.699 4.640 0.000 0.000 0.089 61 D C -0.087 176.210 176.300 -0.005 0.000 0.791 61 D CA 0.224 54.222 54.000 -0.002 0.000 1.107 61 D CB -1.156 39.643 40.800 -0.002 0.000 0.693 61 D HN 0.540 nan 8.370 nan 0.000 0.516 62 G N -0.125 108.672 108.800 -0.005 0.000 2.340 62 G HA2 0.285 4.245 3.960 0.000 0.000 0.282 62 G HA3 0.285 4.245 3.960 0.000 0.000 0.282 62 G C -1.771 173.123 174.900 -0.009 0.000 1.312 62 G CA -0.803 44.292 45.100 -0.008 0.000 0.942 62 G HN 0.385 nan 8.290 nan 0.000 0.495 63 K N 0.052 120.446 120.400 -0.011 0.000 2.234 63 K HA 0.595 4.915 4.320 0.000 0.000 0.277 63 K C -0.324 176.268 176.600 -0.014 0.000 1.038 63 K CA -0.606 55.674 56.287 -0.012 0.000 0.888 63 K CB 1.541 34.033 32.500 -0.013 0.000 1.091 63 K HN 0.832 nan 8.250 nan 0.000 0.467 64 V N 4.982 124.889 119.914 -0.012 0.000 2.465 64 V HA 0.301 4.422 4.120 0.000 0.000 0.279 64 V C -1.023 175.066 176.094 -0.008 0.000 1.045 64 V CA 0.030 62.322 62.300 -0.012 0.000 0.938 64 V CB 1.279 33.097 31.823 -0.009 0.000 0.986 64 V HN 0.931 nan 8.190 nan 0.000 0.467 65 Q N 3.893 123.689 119.800 -0.007 0.000 2.484 65 Q HA 0.716 5.056 4.340 0.000 0.000 0.285 65 Q C -1.755 174.257 176.000 0.020 0.000 1.097 65 Q CA -0.881 54.928 55.803 0.009 0.000 0.802 65 Q CB 2.920 31.658 28.738 -0.000 0.000 1.444 65 Q HN 0.615 nan 8.270 nan 0.000 0.429 66 V N 1.962 121.913 119.914 0.061 0.000 2.483 66 V HA 0.354 4.474 4.120 0.000 0.000 0.297 66 V C -1.201 174.970 176.094 0.128 0.000 1.027 66 V CA -0.695 61.653 62.300 0.080 0.000 0.855 66 V CB 1.595 33.464 31.823 0.076 0.000 0.995 66 V HN 0.542 nan 8.190 nan 0.000 0.424 67 L N 6.890 128.159 121.223 0.077 0.000 2.264 67 L HA 0.637 4.977 4.340 0.000 0.000 0.289 67 L C -0.705 176.245 176.870 0.133 0.000 1.044 67 L CA 0.430 55.315 54.840 0.075 0.000 0.807 67 L CB 0.739 42.774 42.059 -0.040 0.000 1.192 67 L HN 0.532 nan 8.230 nan 0.000 0.425 68 L N 4.536 125.882 121.223 0.205 0.000 2.319 68 L HA 0.622 4.963 4.340 0.000 0.000 0.267 68 L C 1.101 178.097 176.870 0.210 0.000 1.011 68 L CA -0.591 54.379 54.840 0.217 0.000 0.818 68 L CB 1.756 43.961 42.059 0.242 0.000 1.316 68 L HN 0.786 nan 8.230 nan 0.000 0.432 69 G N 1.237 110.168 108.800 0.218 0.000 2.179 69 G HA2 -0.183 3.777 3.960 0.000 0.000 0.257 69 G HA3 -0.183 3.777 3.960 0.000 0.000 0.257 69 G C 0.065 175.178 174.900 0.353 0.000 1.010 69 G CA 0.316 45.562 45.100 0.243 0.000 0.736 69 G HN 0.910 nan 8.290 nan 0.000 0.513 70 A N -1.494 121.525 122.820 0.332 0.000 2.311 70 A HA 0.869 5.189 4.320 0.000 0.000 0.334 70 A C 0.438 178.212 177.584 0.316 0.000 1.139 70 A CA 0.604 52.836 52.037 0.324 0.000 0.830 70 A CB 1.257 20.363 19.000 0.177 0.000 1.234 70 A HN 0.900 nan 8.150 nan 0.000 0.483 71 H N 0.334 119.458 119.070 0.089 0.000 2.258 71 H HA 0.292 4.855 4.556 0.012 0.000 0.250 71 H C 0.737 176.209 175.328 0.239 0.000 0.908 71 H CA 1.145 57.185 56.048 -0.013 0.000 1.096 71 H CB 0.270 29.824 29.762 -0.346 0.000 1.422 71 H HN 0.615 nan 8.280 nan 0.000 0.469 72 S N 0.449 116.212 115.700 0.105 0.000 2.480 72 S HA 0.248 4.718 4.470 0.000 0.000 0.286 72 S C 1.140 175.745 174.600 0.008 0.000 1.180 72 S CA -0.636 57.596 58.200 0.053 0.000 1.075 72 S CB 0.562 63.804 63.200 0.069 0.000 0.996 72 S HN 0.427 nan 8.310 nan 0.000 0.487 73 L N 3.978 125.148 121.223 -0.089 0.000 2.217 73 L HA 0.017 4.357 4.340 0.000 0.000 0.211 73 L C 2.363 179.167 176.870 -0.109 0.000 1.107 73 L CA 1.152 55.861 54.840 -0.218 0.000 0.783 73 L CB -0.343 41.508 42.059 -0.347 0.000 0.919 73 L HN 0.850 nan 8.230 nan 0.000 0.442 74 S N -2.663 113.005 115.700 -0.053 0.000 2.506 74 S HA 0.112 4.582 4.470 0.000 0.000 0.219 74 S C 0.810 175.407 174.600 -0.006 0.000 1.031 74 S CA -0.505 57.677 58.200 -0.030 0.000 0.911 74 S CB 0.192 63.379 63.200 -0.022 0.000 0.812 74 S HN 0.295 nan 8.310 nan 0.000 0.497 75 Q N 2.041 121.849 119.800 0.013 0.000 2.230 75 Q HA 0.465 4.805 4.340 0.000 0.000 0.253 75 Q C -2.818 173.204 176.000 0.037 0.000 0.919 75 Q CA -2.339 53.481 55.803 0.029 0.000 0.908 75 Q CB 0.833 29.598 28.738 0.046 0.000 1.245 75 Q HN 0.190 nan 8.270 nan 0.000 0.437 76 P HA 0.032 nan 4.420 nan 0.000 0.271 76 P C -1.157 176.176 177.300 0.054 0.000 1.216 76 P CA 0.275 63.394 63.100 0.031 0.000 0.776 76 P CB 0.616 32.327 31.700 0.018 0.000 0.881 77 E N 3.402 123.639 120.200 0.062 0.000 2.308 77 E HA 0.206 4.556 4.350 0.000 0.000 0.275 77 E C -1.950 174.672 176.600 0.037 0.000 0.890 77 E CA -1.690 54.759 56.400 0.082 0.000 0.754 77 E CB 1.393 31.199 29.700 0.177 0.000 1.207 77 E HN 0.214 nan 8.360 nan 0.000 0.426 78 P HA -0.202 nan 4.420 nan 0.000 0.218 78 P C 1.133 178.417 177.300 -0.027 0.000 1.148 78 P CA 1.215 64.305 63.100 -0.017 0.000 0.822 78 P CB 0.232 31.914 31.700 -0.030 0.000 0.784 79 S N -2.079 113.590 115.700 -0.052 0.000 2.496 79 S HA 0.051 4.521 4.470 0.000 0.000 0.224 79 S C 0.854 175.475 174.600 0.036 0.000 0.996 79 S CA 0.055 58.228 58.200 -0.044 0.000 0.927 79 S CB -0.595 62.503 63.200 -0.171 0.000 0.774 79 S HN 0.077 nan 8.310 nan 0.000 0.524 80 K N 1.772 122.208 120.400 0.060 0.000 2.401 80 K HA 0.273 4.593 4.320 0.000 0.000 0.278 80 K C -0.065 176.549 176.600 0.023 0.000 1.018 80 K CA 0.090 56.421 56.287 0.073 0.000 0.981 80 K CB 0.335 32.876 32.500 0.068 0.000 0.933 80 K HN 0.044 nan 8.250 nan 0.000 0.477 81 R N 2.986 123.502 120.500 0.027 0.000 2.515 81 R HA 0.280 4.620 4.340 0.000 0.000 0.278 81 R C -1.915 174.319 176.300 -0.111 0.000 1.107 81 R CA -0.960 55.081 56.100 -0.099 0.000 0.945 81 R CB 1.156 31.391 30.300 -0.108 0.000 1.219 81 R HN 0.411 nan 8.270 nan 0.000 0.434 82 L N 4.911 126.012 121.223 -0.204 0.000 2.272 82 L HA 0.473 4.813 4.340 0.000 0.000 0.289 82 L C -1.367 175.361 176.870 -0.238 0.000 1.032 82 L CA -0.291 54.478 54.840 -0.118 0.000 0.810 82 L CB 0.620 42.629 42.059 -0.084 0.000 1.205 82 L HN 0.462 nan 8.230 nan 0.000 0.422 83 Y N 3.042 123.329 120.300 -0.022 0.000 2.360 83 Y HA 0.415 4.963 4.550 -0.003 0.000 0.337 83 Y C 0.454 176.330 175.900 -0.039 0.000 1.039 83 Y CA -0.655 57.426 58.100 -0.031 0.000 1.109 83 Y CB 1.231 39.671 38.460 -0.033 0.000 1.201 83 Y HN 0.558 nan 8.280 nan 0.000 0.458 84 D N 1.127 121.586 120.400 0.099 0.000 2.383 84 D HA 0.314 4.954 4.640 0.000 0.000 0.248 84 D C -0.846 175.469 176.300 0.027 0.000 1.170 84 D CA -0.022 54.001 54.000 0.038 0.000 0.977 84 D CB 1.860 42.665 40.800 0.008 0.000 1.120 84 D HN 0.159 nan 8.370 nan 0.000 0.481 85 V N 2.224 122.133 119.914 -0.008 0.000 2.417 85 V HA 0.111 4.231 4.120 0.000 0.000 0.291 85 V C 1.332 177.392 176.094 -0.058 0.000 1.024 85 V CA -0.463 61.811 62.300 -0.044 0.000 0.861 85 V CB 1.822 33.625 31.823 -0.034 0.000 0.985 85 V HN 0.472 nan 8.190 nan 0.000 0.436 86 L N 4.483 125.645 121.223 -0.100 0.000 2.023 86 L HA 0.120 4.460 4.340 0.000 0.000 0.205 86 L C 1.083 177.910 176.870 -0.070 0.000 1.073 86 L CA 1.500 56.285 54.840 -0.092 0.000 0.745 86 L CB 0.159 42.135 42.059 -0.139 0.000 0.900 86 L HN 0.775 nan 8.230 nan 0.000 0.435 87 R N -1.463 118.983 120.500 -0.091 0.000 2.680 87 R HA 0.669 5.009 4.340 0.000 0.000 0.269 87 R C -1.395 174.908 176.300 0.004 0.000 1.026 87 R CA -0.688 55.395 56.100 -0.028 0.000 0.889 87 R CB 1.589 31.893 30.300 0.006 0.000 1.241 87 R HN -0.106 nan 8.270 nan 0.000 0.463 88 A N 1.600 124.450 122.820 0.049 0.000 2.318 88 A HA 0.610 4.930 4.320 0.000 0.000 0.317 88 A C -0.811 176.848 177.584 0.126 0.000 1.159 88 A CA -0.817 51.271 52.037 0.084 0.000 0.799 88 A CB 1.636 20.670 19.000 0.055 0.000 1.194 88 A HN 0.405 nan 8.150 nan 0.000 0.479 89 V N 5.443 125.473 119.914 0.192 0.000 2.289 89 V HA 0.331 4.452 4.120 0.000 0.000 0.272 89 V C -2.252 174.027 176.094 0.308 0.000 1.026 89 V CA -1.366 61.072 62.300 0.229 0.000 0.807 89 V CB 0.934 32.898 31.823 0.234 0.000 1.044 89 V HN 0.829 nan 8.190 nan 0.000 0.443 90 P HA 0.148 nan 4.420 nan 0.000 0.274 90 P C -0.336 177.007 177.300 0.070 0.000 1.237 90 P CA -0.269 62.898 63.100 0.113 0.000 0.793 90 P CB 0.802 32.514 31.700 0.019 0.000 0.977 91 H N 3.644 122.503 119.070 -0.350 0.000 2.964 91 H HA 0.039 4.595 4.556 -0.000 0.000 0.328 91 H C -0.971 174.138 175.328 -0.366 0.000 1.030 91 H CA -0.653 54.924 56.048 -0.786 0.000 1.445 91 H CB 0.444 29.563 29.762 -1.072 0.000 1.449 91 H HN 0.263 nan 8.280 nan 0.000 0.581 92 P HA -0.169 nan 4.420 nan 0.000 0.221 92 P C 0.180 177.415 177.300 -0.108 0.000 1.145 92 P CA 1.217 64.182 63.100 -0.224 0.000 0.795 92 P CB 0.457 32.026 31.700 -0.218 0.000 0.775 93 D N -0.310 120.086 120.400 -0.008 0.000 2.339 93 D HA 0.008 4.648 4.640 0.000 0.000 0.217 93 D C 0.715 177.036 176.300 0.035 0.000 1.050 93 D CA 0.323 54.285 54.000 -0.063 0.000 0.856 93 D CB 0.079 40.632 40.800 -0.411 0.000 0.922 93 D HN 0.265 nan 8.370 nan 0.000 0.518 94 S N 0.300 116.031 115.700 0.051 0.000 2.562 94 S HA 0.264 4.734 4.470 0.000 0.000 0.281 94 S C 0.150 174.777 174.600 0.045 0.000 1.333 94 S CA -0.438 57.780 58.200 0.031 0.000 1.052 94 S CB 1.817 64.949 63.200 -0.113 0.000 0.884 94 S HN 0.023 nan 8.310 nan 0.000 0.506 95 Q N 1.612 121.472 119.800 0.101 0.000 2.413 95 Q HA 0.376 4.717 4.340 0.000 0.000 0.276 95 Q C -1.877 174.266 176.000 0.238 0.000 1.099 95 Q CA -2.471 53.404 55.803 0.119 0.000 0.814 95 Q CB 2.278 31.069 28.738 0.088 0.000 1.379 95 Q HN 0.488 nan 8.270 nan 0.000 0.436 96 P HA -0.179 nan 4.420 nan 0.000 0.220 96 P C 0.219 177.486 177.300 -0.054 0.000 1.148 96 P CA 1.452 64.623 63.100 0.119 0.000 0.803 96 P CB 0.301 32.034 31.700 0.055 0.000 0.782 97 D N -0.205 120.185 120.400 -0.016 0.000 2.342 97 D HA 0.021 4.661 4.640 0.000 0.000 0.221 97 D C 0.363 176.631 176.300 -0.052 0.000 1.101 97 D CA 0.123 54.089 54.000 -0.056 0.000 0.837 97 D CB -0.295 40.489 40.800 -0.027 0.000 0.938 97 D HN 0.211 nan 8.370 nan 0.000 0.508 98 T N -2.341 112.203 114.554 -0.017 0.000 2.883 98 T HA 0.515 4.865 4.350 0.000 0.000 0.296 98 T C 1.013 175.746 174.700 0.055 0.000 1.117 98 T CA -1.013 61.088 62.100 0.002 0.000 1.006 98 T CB 1.377 70.261 68.868 0.027 0.000 1.191 98 T HN 0.081 nan 8.240 nan 0.000 0.508 99 I N -2.154 118.413 120.570 -0.006 0.000 3.956 99 I HA 0.381 4.551 4.170 0.000 0.000 0.333 99 I C -0.667 175.401 176.117 -0.081 0.000 1.302 99 I CA -0.547 60.751 61.300 -0.003 0.000 1.122 99 I CB -0.022 37.934 38.000 -0.074 0.000 1.013 99 I HN 0.343 nan 8.210 nan 0.000 0.405 100 D N 1.846 122.162 120.400 -0.140 0.000 2.339 100 D HA 0.091 4.731 4.640 0.000 0.000 0.245 100 D C 0.198 176.258 176.300 -0.400 0.000 1.115 100 D CA 0.189 53.954 54.000 -0.393 0.000 0.917 100 D CB 0.283 40.743 40.800 -0.567 0.000 1.192 100 D HN 0.380 nan 8.370 nan 0.000 0.428 101 H N -1.053 117.906 119.070 -0.184 0.000 2.690 101 H HA -0.196 4.360 4.556 -0.000 0.000 0.309 101 H C -0.273 174.740 175.328 -0.525 0.000 1.138 101 H CA 0.511 56.263 56.048 -0.494 0.000 1.142 101 H CB -1.165 28.283 29.762 -0.524 0.000 1.410 101 H HN 0.226 nan 8.280 nan 0.000 0.409 102 D N 1.063 121.248 120.400 -0.359 0.000 2.934 102 D HA 0.207 4.848 4.640 0.000 0.000 0.237 102 D C -0.174 175.931 176.300 -0.326 0.000 1.158 102 D CA 0.097 53.899 54.000 -0.329 0.000 0.971 102 D CB -0.174 40.507 40.800 -0.199 0.000 1.123 102 D HN 0.446 nan 8.370 nan 0.000 0.467 103 L N 1.043 122.027 121.223 -0.398 0.000 2.341 103 L HA 0.622 4.962 4.340 0.000 0.000 0.267 103 L C -0.787 176.020 176.870 -0.105 0.000 1.009 103 L CA -1.338 53.336 54.840 -0.277 0.000 0.819 103 L CB 2.100 43.912 42.059 -0.411 0.000 1.323 103 L HN 0.027 nan 8.230 nan 0.000 0.425 104 L N 2.501 123.778 121.223 0.091 0.000 2.493 104 L HA 0.564 4.904 4.340 0.000 0.000 0.265 104 L C -1.766 175.255 176.870 0.251 0.000 0.954 104 L CA -0.029 54.927 54.840 0.192 0.000 0.844 104 L CB 1.989 44.092 42.059 0.072 0.000 1.302 104 L HN 0.423 nan 8.230 nan 0.000 0.405 105 L N 5.543 126.951 121.223 0.307 0.000 2.313 105 L HA 0.578 4.918 4.340 0.000 0.000 0.283 105 L C -0.976 176.084 176.870 0.316 0.000 1.013 105 L CA -0.486 54.500 54.840 0.244 0.000 0.816 105 L CB 1.692 43.760 42.059 0.015 0.000 1.236 105 L HN 0.555 nan 8.230 nan 0.000 0.419 106 L N 3.955 125.341 121.223 0.271 0.000 2.305 106 L HA 0.439 4.779 4.340 0.000 0.000 0.284 106 L C -0.257 176.545 176.870 -0.114 0.000 1.013 106 L CA -0.340 54.560 54.840 0.100 0.000 0.819 106 L CB 1.784 43.869 42.059 0.043 0.000 1.227 106 L HN 0.583 nan 8.230 nan 0.000 0.417 107 Q N 3.891 123.435 119.800 -0.427 0.000 2.303 107 Q HA 0.461 4.801 4.340 0.000 0.000 0.257 107 Q C -0.922 174.775 176.000 -0.505 0.000 0.941 107 Q CA -0.629 54.586 55.803 -0.981 0.000 0.931 107 Q CB 1.158 29.160 28.738 -1.227 0.000 1.215 107 Q HN 0.563 nan 8.270 nan 0.000 0.437 108 L N 2.269 123.213 121.223 -0.464 0.000 2.452 108 L HA 0.074 4.414 4.340 0.000 0.000 0.267 108 L C 1.684 178.438 176.870 -0.193 0.000 1.188 108 L CA -0.145 54.542 54.840 -0.255 0.000 0.821 108 L CB 0.813 42.697 42.059 -0.292 0.000 1.102 108 L HN 0.835 nan 8.230 nan 0.000 0.470 109 S N 0.390 116.051 115.700 -0.065 0.000 2.440 109 S HA -0.126 4.345 4.470 0.000 0.000 0.238 109 S C 0.369 174.952 174.600 -0.028 0.000 1.010 109 S CA 0.940 59.117 58.200 -0.039 0.000 0.972 109 S CB -0.472 62.731 63.200 0.006 0.000 0.774 109 S HN 0.819 nan 8.310 nan 0.000 0.501 110 E N -0.748 119.448 120.200 -0.007 0.000 2.423 110 E HA 0.426 4.776 4.350 0.000 0.000 0.280 110 E C -1.664 174.908 176.600 -0.046 0.000 1.030 110 E CA -1.312 55.087 56.400 -0.001 0.000 0.812 110 E CB 0.665 30.403 29.700 0.065 0.000 1.313 110 E HN -0.050 nan 8.360 nan 0.000 0.456 111 K N 0.592 120.969 120.400 -0.039 0.000 2.448 111 K HA 0.285 4.605 4.320 0.000 0.000 0.278 111 K C -0.126 176.439 176.600 -0.058 0.000 1.009 111 K CA 0.317 56.566 56.287 -0.064 0.000 0.995 111 K CB 0.733 33.224 32.500 -0.015 0.000 0.917 111 K HN 0.541 nan 8.250 nan 0.000 0.481 112 A N 2.874 125.587 122.820 -0.179 0.000 2.440 112 A HA 0.079 4.399 4.320 0.000 0.000 0.251 112 A C -0.013 177.590 177.584 0.031 0.000 1.089 112 A CA -0.164 51.755 52.037 -0.196 0.000 0.779 112 A CB 0.160 18.965 19.000 -0.326 0.000 1.022 112 A HN 0.659 nan 8.150 nan 0.000 0.492 113 T N 4.259 118.909 114.554 0.161 0.000 2.769 113 T HA 0.323 4.673 4.350 0.000 0.000 0.293 113 T C 0.335 175.087 174.700 0.086 0.000 0.931 113 T CA 0.357 62.526 62.100 0.115 0.000 1.139 113 T CB -0.470 68.473 68.868 0.126 0.000 0.881 113 T HN 0.399 nan 8.240 nan 0.000 0.532 114 L N 2.807 124.064 121.223 0.056 0.000 2.421 114 L HA 0.783 5.123 4.340 0.000 0.000 0.263 114 L C 1.022 177.917 176.870 0.042 0.000 1.122 114 L CA -0.483 54.387 54.840 0.050 0.000 0.804 114 L CB 0.941 43.026 42.059 0.044 0.000 1.150 114 L HN 0.800 nan 8.230 nan 0.000 0.457 119 A N 0.095 122.910 122.820 -0.009 0.000 2.308 119 A HA 0.524 4.844 4.320 0.000 0.000 0.217 119 A C 0.290 177.911 177.584 0.062 0.000 1.216 119 A CA 0.564 52.606 52.037 0.009 0.000 0.864 119 A CB 0.441 19.365 19.000 -0.127 0.000 0.902 119 A HN 0.060 nan 8.150 nan 0.000 0.499 120 V N 0.382 120.331 119.914 0.057 0.000 2.509 120 V HA 0.628 4.748 4.120 0.000 0.000 0.289 120 V C -0.693 175.447 176.094 0.075 0.000 1.026 120 V CA -0.568 61.780 62.300 0.079 0.000 0.872 120 V CB 1.270 33.148 31.823 0.091 0.000 1.017 120 V HN 0.452 nan 8.190 nan 0.000 0.436 121 R N 5.703 126.261 120.500 0.097 0.000 2.566 121 R HA 0.673 5.013 4.340 0.000 0.000 0.271 121 R C -3.216 173.182 176.300 0.162 0.000 1.071 121 R CA -1.590 54.576 56.100 0.110 0.000 0.915 121 R CB 2.851 33.212 30.300 0.102 0.000 1.228 121 R HN 0.372 nan 8.270 nan 0.000 0.449 122 P HA 0.141 nan 4.420 nan 0.000 0.272 122 P C -0.831 176.575 177.300 0.176 0.000 1.230 122 P CA -0.460 62.741 63.100 0.168 0.000 0.788 122 P CB 0.709 32.492 31.700 0.139 0.000 0.949 123 L N 2.326 123.645 121.223 0.159 0.000 2.727 123 L HA 0.733 5.073 4.340 0.000 0.000 0.210 123 L C -1.215 175.712 176.870 0.094 0.000 1.934 123 L CA 0.074 54.950 54.840 0.061 0.000 2.874 123 L CB 0.397 42.330 42.059 -0.210 0.000 2.806 123 L HN 0.530 nan 8.230 nan 0.000 0.676 124 W N -0.316 120.966 121.300 -0.029 0.000 3.153 124 W HA 0.395 5.053 4.660 -0.003 0.000 0.316 124 W C -1.446 175.068 176.519 -0.008 0.000 1.255 124 W CA -0.898 56.434 57.345 -0.022 0.000 1.192 124 W CB 0.647 30.104 29.460 -0.006 0.000 1.400 124 W HN 0.465 nan 8.180 nan 0.000 0.568 125 Q N 2.254 122.217 119.800 0.270 0.000 2.286 125 Q HA 0.241 4.582 4.340 0.000 0.000 0.267 125 Q C 0.727 176.841 176.000 0.189 0.000 1.028 125 Q CA 0.815 56.701 55.803 0.140 0.000 0.901 125 Q CB 1.051 29.867 28.738 0.129 0.000 1.183 125 Q HN 0.511 nan 8.270 nan 0.000 0.392 126 R N 2.134 122.630 120.500 -0.006 0.000 2.225 126 R HA 0.231 4.571 4.340 0.000 0.000 0.194 126 R C -0.086 176.234 176.300 0.033 0.000 0.957 126 R CA 0.052 56.154 56.100 0.002 0.000 1.042 126 R CB 0.667 30.848 30.300 -0.198 0.000 1.004 126 R HN 0.346 nan 8.270 nan 0.000 0.509 127 V N 2.982 122.901 119.914 0.007 0.000 2.470 127 V HA -0.007 4.113 4.120 0.000 0.000 0.276 127 V C -0.096 176.018 176.094 0.033 0.000 1.040 127 V CA -0.291 62.016 62.300 0.011 0.000 1.008 127 V CB 0.866 32.686 31.823 -0.005 0.000 0.990 127 V HN 0.086 nan 8.190 nan 0.000 0.477 128 D N 4.148 124.568 120.400 0.032 0.000 2.325 128 D HA 0.152 4.793 4.640 0.000 0.000 0.251 128 D C -0.513 175.801 176.300 0.023 0.000 1.196 128 D CA -0.061 53.959 54.000 0.033 0.000 0.866 128 D CB 0.678 41.493 40.800 0.024 0.000 1.101 128 D HN 0.504 nan 8.370 nan 0.000 0.476 129 D N 2.184 122.597 120.400 0.021 0.000 2.248 129 D HA 0.226 4.866 4.640 0.000 0.000 0.246 129 D C -0.042 176.269 176.300 0.019 0.000 1.027 129 D CA -0.564 53.450 54.000 0.024 0.000 0.853 129 D CB 2.240 43.054 40.800 0.023 0.000 1.243 129 D HN 0.085 nan 8.370 nan 0.000 0.462 130 V N 1.500 121.425 119.914 0.018 0.000 2.715 130 V HA 0.284 4.404 4.120 0.000 0.000 0.299 130 V C 0.843 176.942 176.094 0.010 0.000 1.054 130 V CA -0.647 61.659 62.300 0.010 0.000 1.077 130 V CB 1.033 32.858 31.823 0.002 0.000 0.972 130 V HN 0.692 nan 8.190 nan 0.000 0.484 131 A N 7.090 129.914 122.820 0.007 0.000 2.511 131 A HA 0.397 4.717 4.320 0.000 0.000 0.242 131 A C -2.146 175.442 177.584 0.007 0.000 1.069 131 A CA -0.850 51.191 52.037 0.007 0.000 0.763 131 A CB -0.518 18.485 19.000 0.005 0.000 1.001 131 A HN 0.726 nan 8.150 nan 0.000 0.498 132 P HA 0.259 nan 4.420 nan 0.000 0.266 132 P C 1.140 178.445 177.300 0.008 0.000 1.195 132 P CA 1.711 64.819 63.100 0.013 0.000 0.768 132 P CB 0.661 32.371 31.700 0.017 0.000 0.838 133 G N 1.310 110.113 108.800 0.006 0.000 2.241 133 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 133 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 133 G C 0.380 175.279 174.900 -0.002 0.000 0.998 133 G CA 0.188 45.289 45.100 0.003 0.000 0.621 133 G HN 0.620 nan 8.290 nan 0.000 0.519 134 T N 1.977 116.529 114.554 -0.004 0.000 2.934 134 T HA 0.431 4.781 4.350 0.000 0.000 0.306 134 T C 0.696 175.387 174.700 -0.015 0.000 1.042 134 T CA 0.253 62.349 62.100 -0.008 0.000 1.145 134 T CB 0.998 69.860 68.868 -0.009 0.000 0.982 134 T HN 0.358 nan 8.240 nan 0.000 0.544 135 L N 3.223 124.439 121.223 -0.013 0.000 2.264 135 L HA 0.389 4.729 4.340 0.000 0.000 0.289 135 L C -0.112 176.746 176.870 -0.021 0.000 1.044 135 L CA -0.721 54.109 54.840 -0.016 0.000 0.807 135 L CB 0.680 42.736 42.059 -0.006 0.000 1.192 135 L HN 0.712 nan 8.230 nan 0.000 0.425 136 c N 1.449 120.024 118.600 -0.041 0.000 2.529 136 c HA 0.441 5.011 4.570 0.000 0.000 0.329 136 c C -0.025 174.044 174.090 -0.035 0.000 1.194 136 c CA -0.772 55.527 56.329 -0.050 0.000 1.779 136 c CB 1.754 44.202 42.510 -0.102 0.000 2.322 136 c HN 0.640 nan 8.230 nan 0.000 0.500 137 D N 0.876 121.275 120.400 -0.001 0.000 2.233 137 D HA 0.625 5.265 4.640 0.000 0.000 0.240 137 D C -0.923 175.406 176.300 0.049 0.000 1.074 137 D CA 0.072 54.106 54.000 0.056 0.000 0.838 137 D CB 1.278 42.144 40.800 0.109 0.000 1.124 137 D HN 0.294 nan 8.370 nan 0.000 0.475 138 V N 2.176 122.128 119.914 0.063 0.000 2.604 138 V HA 0.893 5.013 4.120 0.000 0.000 0.305 138 V C -0.030 176.125 176.094 0.103 0.000 1.043 138 V CA -0.854 61.492 62.300 0.078 0.000 0.888 138 V CB 1.341 33.211 31.823 0.079 0.000 0.995 138 V HN 0.746 nan 8.190 nan 0.000 0.429 139 A N 2.589 125.464 122.820 0.091 0.000 2.454 139 A HA 1.075 5.395 4.320 0.000 0.000 0.302 139 A C -0.117 177.441 177.584 -0.043 0.000 1.079 139 A CA -0.097 51.949 52.037 0.015 0.000 0.731 139 A CB 2.204 21.185 19.000 -0.032 0.000 1.299 139 A HN 1.663 nan 8.150 nan 0.000 0.413 140 G N -0.965 107.726 108.800 -0.181 0.000 2.356 140 G HA2 0.430 4.390 3.960 0.000 0.000 0.294 140 G HA3 0.430 4.390 3.960 0.000 0.000 0.294 140 G C -0.952 173.788 174.900 -0.266 0.000 1.423 140 G CA -0.511 44.504 45.100 -0.142 0.000 0.806 140 G HN 0.714 nan 8.290 nan 0.000 0.527 141 W N 1.227 122.447 121.300 -0.134 0.000 3.067 141 W HA 0.381 5.040 4.660 -0.002 0.000 0.417 141 W C 1.025 177.424 176.519 -0.201 0.000 1.029 141 W CA -0.198 56.978 57.345 -0.282 0.000 1.992 141 W CB 0.976 30.064 29.460 -0.620 0.000 1.122 141 W HN 0.795 nan 8.180 nan 0.000 0.681 142 G N 1.222 110.099 108.800 0.129 0.000 2.653 142 G HA2 0.323 4.283 3.960 0.000 0.000 0.265 142 G HA3 0.323 4.283 3.960 0.000 0.000 0.265 142 G C 0.155 175.110 174.900 0.092 0.000 1.237 142 G CA -0.801 44.385 45.100 0.142 0.000 0.946 142 G HN 0.145 nan 8.290 nan 0.000 0.522 143 I N -1.111 119.512 120.570 0.089 0.000 2.815 143 I HA 0.157 4.327 4.170 0.000 0.000 0.291 143 I C 1.155 177.309 176.117 0.062 0.000 1.209 143 I CA -0.448 60.895 61.300 0.071 0.000 1.431 143 I CB 0.864 38.905 38.000 0.070 0.000 1.351 143 I HN 0.261 nan 8.210 nan 0.000 0.585 144 V N 1.385 121.329 119.914 0.050 0.000 3.650 144 V HA 0.288 4.408 4.120 0.000 0.000 0.271 144 V C 0.141 176.257 176.094 0.037 0.000 1.281 144 V CA 0.680 63.001 62.300 0.034 0.000 1.120 144 V CB -1.680 30.153 31.823 0.017 0.000 0.856 144 V HN 1.032 nan 8.190 nan 0.000 0.443 145 N N -2.139 116.599 118.700 0.062 0.000 3.020 145 N HA 0.264 5.004 4.740 0.000 0.000 0.248 145 N C 0.226 175.837 175.510 0.169 0.000 1.480 145 N CA -0.512 52.580 53.050 0.070 0.000 0.874 145 N CB 0.328 38.833 38.487 0.029 0.000 1.433 145 N HN 0.057 nan 8.380 nan 0.000 0.530 146 H N -0.974 118.101 119.070 0.008 0.000 2.491 146 H HA 0.162 4.718 4.556 -0.000 0.000 0.290 146 H C 0.827 176.160 175.328 0.009 0.000 1.050 146 H CA 0.603 56.656 56.048 0.009 0.000 1.309 146 H CB 0.218 29.984 29.762 0.007 0.000 1.392 146 H HN 0.644 nan 8.280 nan 0.000 0.554 150 R N 1.101 121.628 120.500 0.045 0.000 2.489 150 R HA 0.399 4.739 4.340 0.000 0.000 0.287 150 R C -0.312 176.013 176.300 0.042 0.000 1.053 150 R CA -0.047 56.075 56.100 0.038 0.000 1.036 150 R CB 0.400 30.719 30.300 0.031 0.000 0.966 150 R HN 0.149 nan 8.270 nan 0.000 0.432 151 R N 5.184 125.708 120.500 0.040 0.000 2.338 151 R HA 0.364 4.704 4.340 0.000 0.000 0.317 151 R C -2.011 174.313 176.300 0.040 0.000 0.968 151 R CA -1.702 54.426 56.100 0.046 0.000 0.849 151 R CB 1.491 31.820 30.300 0.049 0.000 1.128 151 R HN 0.535 nan 8.270 nan 0.000 0.448 152 P HA 0.068 nan 4.420 nan 0.000 0.276 152 P C -0.525 176.820 177.300 0.076 0.000 1.244 152 P CA -0.259 62.870 63.100 0.048 0.000 0.801 152 P CB 1.236 32.955 31.700 0.033 0.000 1.006 153 D N 0.515 120.947 120.400 0.054 0.000 2.240 153 D HA -0.054 4.586 4.640 0.000 0.000 0.206 153 D C 0.489 176.851 176.300 0.104 0.000 0.963 153 D CA 0.429 54.457 54.000 0.047 0.000 0.863 153 D CB 0.235 41.045 40.800 0.017 0.000 0.973 153 D HN 0.401 nan 8.370 nan 0.000 0.501 154 S N -0.344 115.383 115.700 0.046 0.000 2.621 154 S HA 0.412 4.882 4.470 0.000 0.000 0.302 154 S C -0.366 174.076 174.600 -0.264 0.000 1.093 154 S CA -1.108 57.013 58.200 -0.131 0.000 1.017 154 S CB 1.578 64.576 63.200 -0.337 0.000 1.077 154 S HN 0.162 nan 8.310 nan 0.000 0.517 155 L N 2.323 123.154 121.223 -0.654 0.000 2.499 155 L HA 0.267 4.607 4.340 0.000 0.000 0.273 155 L C -0.046 176.565 176.870 -0.431 0.000 1.195 155 L CA 0.940 55.212 54.840 -0.947 0.000 0.882 155 L CB 0.016 41.517 42.059 -0.930 0.000 1.133 155 L HN 0.664 nan 8.230 nan 0.000 0.483 156 Q N 3.894 123.478 119.800 -0.360 0.000 2.306 156 Q HA 0.516 4.856 4.340 0.000 0.000 0.269 156 Q C -1.024 174.961 176.000 -0.026 0.000 1.053 156 Q CA -0.582 55.148 55.803 -0.120 0.000 0.879 156 Q CB 2.096 30.774 28.738 -0.101 0.000 1.344 156 Q HN 0.928 nan 8.270 nan 0.000 0.464 157 H N -3.047 115.961 119.070 -0.103 0.000 3.014 157 H HA 0.823 5.385 4.556 0.010 0.000 0.337 157 H C -1.716 173.591 175.328 -0.035 0.000 1.320 157 H CA -0.990 55.016 56.048 -0.070 0.000 1.128 157 H CB 1.449 31.171 29.762 -0.065 0.000 1.862 157 H HN 0.384 nan 8.280 nan 0.000 0.536 158 V N 2.072 121.834 119.914 -0.253 0.000 3.000 158 V HA 0.354 4.474 4.120 0.000 0.000 0.300 158 V C -1.490 174.543 176.094 -0.102 0.000 1.251 158 V CA -0.830 61.316 62.300 -0.257 0.000 0.972 158 V CB 2.105 33.853 31.823 -0.125 0.000 1.065 158 V HN 0.810 nan 8.190 nan 0.000 0.431 159 L N 6.392 127.560 121.223 -0.092 0.000 2.275 159 L HA 0.609 4.949 4.340 0.000 0.000 0.288 159 L C -0.788 176.062 176.870 -0.033 0.000 1.046 159 L CA -0.343 54.481 54.840 -0.026 0.000 0.805 159 L CB 1.309 43.363 42.059 -0.008 0.000 1.193 159 L HN 0.451 nan 8.230 nan 0.000 0.426 160 L N 5.499 126.701 121.223 -0.035 0.000 2.386 160 L HA 0.589 4.929 4.340 0.000 0.000 0.271 160 L C -2.397 174.450 176.870 -0.039 0.000 0.993 160 L CA -1.868 52.952 54.840 -0.034 0.000 0.819 160 L CB 2.621 44.660 42.059 -0.034 0.000 1.294 160 L HN 0.365 nan 8.230 nan 0.000 0.414 161 P HA 0.173 nan 4.420 nan 0.000 0.285 161 P C -0.571 176.719 177.300 -0.017 0.000 1.259 161 P CA -0.347 62.743 63.100 -0.018 0.000 0.794 161 P CB 1.804 33.501 31.700 -0.006 0.000 0.940 162 V N 4.361 124.263 119.914 -0.020 0.000 2.614 162 V HA 0.021 4.141 4.120 0.000 0.000 0.291 162 V C 0.911 177.014 176.094 0.015 0.000 1.049 162 V CA -0.055 62.239 62.300 -0.009 0.000 1.038 162 V CB 0.581 32.394 31.823 -0.015 0.000 0.980 162 V HN 0.427 nan 8.190 nan 0.000 0.481 163 L N 5.328 126.572 121.223 0.034 0.000 2.334 163 L HA 0.378 4.718 4.340 0.000 0.000 0.277 163 L C 0.453 177.352 176.870 0.048 0.000 1.075 163 L CA -0.192 54.675 54.840 0.044 0.000 0.804 163 L CB 1.294 43.388 42.059 0.058 0.000 1.174 163 L HN 0.818 nan 8.230 nan 0.000 0.438 164 D N 3.157 123.583 120.400 0.044 0.000 2.423 164 D HA -0.064 4.577 4.640 0.000 0.000 0.238 164 D C 0.907 177.239 176.300 0.052 0.000 1.142 164 D CA -0.323 53.702 54.000 0.041 0.000 0.884 164 D CB 0.873 41.693 40.800 0.035 0.000 1.199 164 D HN 0.535 nan 8.370 nan 0.000 0.438 165 R N 1.710 122.237 120.500 0.046 0.000 2.096 165 R HA -0.227 4.113 4.340 0.000 0.000 0.240 165 R C 2.205 178.538 176.300 0.055 0.000 1.139 165 R CA 2.131 58.261 56.100 0.050 0.000 0.952 165 R CB -0.555 29.767 30.300 0.038 0.000 0.854 165 R HN 0.646 nan 8.270 nan 0.000 0.436 166 A N -0.365 122.482 122.820 0.045 0.000 1.877 166 A HA -0.155 4.165 4.320 0.000 0.000 0.216 166 A C 2.223 179.840 177.584 0.055 0.000 1.186 166 A CA 2.103 54.164 52.037 0.041 0.000 0.620 166 A CB -1.033 17.983 19.000 0.028 0.000 0.822 166 A HN 0.487 nan 8.150 nan 0.000 0.443 167 T N -1.287 113.308 114.554 0.067 0.000 2.803 167 T HA -0.189 4.162 4.350 0.000 0.000 0.269 167 T C 1.826 176.637 174.700 0.186 0.000 1.052 167 T CA 1.430 63.590 62.100 0.100 0.000 1.136 167 T CB -0.668 68.262 68.868 0.102 0.000 0.864 167 T HN 0.586 nan 8.240 nan 0.000 0.467 168 c N 2.068 120.766 118.600 0.163 0.000 2.446 168 c HA 0.080 4.650 4.570 0.000 0.000 0.279 168 c C 1.373 175.588 174.090 0.208 0.000 1.366 168 c CA -0.036 56.414 56.329 0.202 0.000 1.763 168 c CB -1.285 41.332 42.510 0.178 0.000 1.929 168 c HN 0.411 nan 8.230 nan 0.000 0.509 169 N N 1.670 120.453 118.700 0.139 0.000 3.178 169 N HA 0.011 4.751 4.740 0.000 0.000 0.300 169 N C 1.185 176.729 175.510 0.058 0.000 1.242 169 N CA 0.938 54.051 53.050 0.104 0.000 1.192 169 N CB 0.029 38.557 38.487 0.068 0.000 1.463 169 N HN 0.734 nan 8.380 nan 0.000 0.539 170 T N -2.842 111.636 114.554 -0.126 0.000 7.416 170 T HA -0.315 4.035 4.350 0.000 0.000 0.282 170 T C 0.732 175.439 174.700 0.012 0.000 1.069 170 T CA 1.732 63.771 62.100 -0.101 0.000 2.306 170 T CB -1.120 67.649 68.868 -0.164 0.000 2.707 170 T HN 0.646 nan 8.240 nan 0.000 1.230 171 H N -0.352 118.655 119.070 -0.104 0.000 5.104 171 H HA 0.413 4.970 4.556 0.001 0.000 0.167 171 H C -0.038 175.147 175.328 -0.239 0.000 1.341 171 H CA -0.809 55.096 56.048 -0.238 0.000 0.513 171 H CB 0.630 30.256 29.762 -0.226 0.000 1.576 171 H HN 0.361 nan 8.280 nan 0.000 0.320 172 H N 1.015 120.185 119.070 0.168 0.000 2.556 172 H HA 0.057 4.612 4.556 -0.000 0.000 0.240 172 H C -0.810 174.550 175.328 0.054 0.000 1.543 172 H CA -0.549 55.542 56.048 0.072 0.000 1.287 172 H CB 0.148 29.936 29.762 0.043 0.000 1.529 172 H HN 0.287 nan 8.280 nan 0.000 0.553 173 D N 2.252 122.728 120.400 0.126 0.000 2.497 173 D HA -0.077 4.563 4.640 0.000 0.000 0.285 173 D C 1.402 177.740 176.300 0.063 0.000 1.452 173 D CA 1.450 55.491 54.000 0.069 0.000 1.132 173 D CB -0.414 40.410 40.800 0.040 0.000 1.132 173 D HN 0.964 nan 8.370 nan 0.000 0.555 174 G N 3.060 111.897 108.800 0.062 0.000 2.196 174 G HA2 -0.394 3.567 3.960 0.000 0.000 0.268 174 G HA3 -0.394 3.567 3.960 0.000 0.000 0.268 174 G C 1.209 176.131 174.900 0.036 0.000 0.975 174 G CA 0.771 45.897 45.100 0.042 0.000 0.648 174 G HN 0.773 nan 8.290 nan 0.000 0.538 175 A N -0.436 122.415 122.820 0.051 0.000 2.121 175 A HA 0.398 4.718 4.320 0.000 0.000 0.218 175 A C 1.196 178.769 177.584 -0.018 0.000 1.154 175 A CA 1.116 53.159 52.037 0.010 0.000 0.679 175 A CB -0.083 18.918 19.000 0.001 0.000 0.795 175 A HN 0.606 nan 8.150 nan 0.000 0.458 176 I N 2.319 122.899 120.570 0.017 0.000 2.301 176 I HA 0.168 4.339 4.170 0.000 0.000 0.292 176 I C 0.940 177.060 176.117 0.005 0.000 1.046 176 I CA 0.078 61.383 61.300 0.007 0.000 1.282 176 I CB -0.307 37.725 38.000 0.053 0.000 1.409 176 I HN 0.265 nan 8.210 nan 0.000 0.484 177 T N 2.473 117.018 114.554 -0.016 0.000 2.852 177 T HA 0.294 4.644 4.350 0.000 0.000 0.281 177 T C 1.060 175.757 174.700 -0.005 0.000 0.993 177 T CA -0.602 61.489 62.100 -0.015 0.000 0.933 177 T CB 1.452 70.297 68.868 -0.038 0.000 1.187 177 T HN 0.511 nan 8.240 nan 0.000 0.559 178 E N 0.121 120.316 120.200 -0.008 0.000 2.338 178 E HA -0.073 4.277 4.350 0.000 0.000 0.197 178 E C 1.768 178.365 176.600 -0.005 0.000 1.007 178 E CA 0.636 57.034 56.400 -0.003 0.000 0.849 178 E CB -0.082 29.612 29.700 -0.010 0.000 0.774 178 E HN 0.582 nan 8.360 nan 0.000 0.506 179 R N 0.230 120.720 120.500 -0.017 0.000 2.334 179 R HA 0.264 4.604 4.340 0.000 0.000 0.220 179 R C 0.505 176.836 176.300 0.051 0.000 0.917 179 R CA 0.048 56.149 56.100 0.002 0.000 1.073 179 R CB 0.397 30.677 30.300 -0.034 0.000 1.056 179 R HN 0.017 nan 8.270 nan 0.000 0.506 180 L N 1.263 122.504 121.223 0.029 0.000 2.341 180 L HA 0.595 4.935 4.340 0.000 0.000 0.267 180 L C -0.238 176.671 176.870 0.064 0.000 1.009 180 L CA -1.102 53.760 54.840 0.038 0.000 0.819 180 L CB 2.036 44.089 42.059 -0.009 0.000 1.323 180 L HN -0.022 nan 8.230 nan 0.000 0.425 181 M N 0.360 120.023 119.600 0.106 0.000 2.593 181 M HA 0.748 5.228 4.480 0.000 0.000 0.290 181 M C -1.702 174.719 176.300 0.201 0.000 1.244 181 M CA -0.489 54.889 55.300 0.129 0.000 0.857 181 M CB 2.321 34.991 32.600 0.116 0.000 1.738 181 M HN 0.498 nan 8.290 nan 0.000 0.461 182 c N 1.375 120.084 118.600 0.182 0.000 2.779 182 c HA 1.028 5.598 4.570 0.000 0.000 0.314 182 c C -0.069 174.134 174.090 0.189 0.000 1.231 182 c CA -0.420 56.047 56.329 0.229 0.000 1.652 182 c CB 1.578 44.191 42.510 0.171 0.000 2.198 182 c HN 1.021 nan 8.230 nan 0.000 0.483 183 A N 0.760 123.723 122.820 0.238 0.000 2.435 183 A HA 0.695 5.015 4.320 0.000 0.000 0.304 183 A C -0.682 176.964 177.584 0.102 0.000 1.064 183 A CA -0.445 51.660 52.037 0.113 0.000 0.727 183 A CB 0.579 19.589 19.000 0.017 0.000 1.284 183 A HN 0.877 nan 8.150 nan 0.000 0.415 184 E N 0.600 120.827 120.200 0.044 0.000 2.437 184 E HA 0.169 4.519 4.350 0.000 0.000 0.263 184 E C 0.304 176.925 176.600 0.035 0.000 1.030 184 E CA 0.884 57.297 56.400 0.022 0.000 0.934 184 E CB 0.370 30.075 29.700 0.008 0.000 0.943 184 E HN 0.664 nan 8.360 nan 0.000 0.444 185 S N 1.361 117.069 115.700 0.014 0.000 2.809 185 S HA 0.069 4.539 4.470 0.000 0.000 0.248 185 S C -0.099 174.507 174.600 0.010 0.000 1.071 185 S CA -0.753 57.463 58.200 0.026 0.000 1.059 185 S CB -0.053 63.164 63.200 0.029 0.000 0.923 185 S HN 0.374 nan 8.310 nan 0.000 0.516 186 N N 2.719 121.420 118.700 0.002 0.000 2.466 186 N HA 0.256 4.996 4.740 0.000 0.000 0.263 186 N C 0.752 176.261 175.510 -0.003 0.000 1.178 186 N CA 0.037 53.087 53.050 -0.002 0.000 0.983 186 N CB -0.540 37.945 38.487 -0.004 0.000 1.331 186 N HN 0.455 nan 8.380 nan 0.000 0.500 187 R N 0.055 120.554 120.500 -0.002 0.000 3.862 187 R HA -0.232 4.108 4.340 0.000 0.000 0.470 187 R C -0.393 175.899 176.300 -0.012 0.000 0.879 187 R CA 1.140 57.231 56.100 -0.015 0.000 1.508 187 R CB -1.029 29.256 30.300 -0.025 0.000 2.170 187 R HN 0.540 nan 8.270 nan 0.000 0.496 188 R N 0.591 121.091 120.500 -0.000 0.000 2.561 188 R HA 0.433 4.773 4.340 0.000 0.000 0.297 188 R C -1.122 175.194 176.300 0.027 0.000 0.969 188 R CA -0.750 55.351 56.100 0.000 0.000 0.879 188 R CB 1.978 32.269 30.300 -0.015 0.000 1.178 188 R HN -0.016 nan 8.270 nan 0.000 0.445 189 D N 0.152 120.578 120.400 0.042 0.000 2.710 189 D HA 0.131 4.771 4.640 0.000 0.000 0.276 189 D C -1.180 175.172 176.300 0.087 0.000 1.267 189 D CA -0.298 53.749 54.000 0.078 0.000 0.772 189 D CB 1.821 42.666 40.800 0.076 0.000 1.299 189 D HN 0.417 nan 8.370 nan 0.000 0.421 190 S N -0.364 115.410 115.700 0.123 0.000 2.616 190 S HA 0.786 5.256 4.470 0.000 0.000 0.277 190 S C 0.015 174.660 174.600 0.074 0.000 1.234 190 S CA -0.521 57.748 58.200 0.115 0.000 1.028 190 S CB 1.610 64.916 63.200 0.178 0.000 0.988 190 S HN 0.650 nan 8.310 nan 0.000 0.522 191 c N 0.916 119.557 118.600 0.069 0.000 3.275 191 c HA 0.616 5.186 4.570 0.000 0.000 0.373 191 c C -0.636 173.489 174.090 0.058 0.000 1.934 191 c CA -0.875 55.487 56.329 0.054 0.000 1.228 191 c CB 0.996 43.545 42.510 0.066 0.000 2.317 191 c HN 1.167 nan 8.230 nan 0.000 0.437 192 K N 0.466 120.895 120.400 0.048 0.000 2.491 192 K HA 0.361 4.681 4.320 0.000 0.000 0.279 192 K C 0.937 177.598 176.600 0.101 0.000 1.026 192 K CA 1.792 58.113 56.287 0.056 0.000 1.070 192 K CB -0.284 32.238 32.500 0.038 0.000 0.887 192 K HN 1.511 nan 8.250 nan 0.000 0.481 193 G N 3.633 112.508 108.800 0.125 0.000 2.194 193 G HA2 -0.207 3.753 3.960 0.000 0.000 0.236 193 G HA3 -0.207 3.753 3.960 0.000 0.000 0.236 193 G C 0.370 175.454 174.900 0.307 0.000 0.987 193 G CA 0.278 45.516 45.100 0.230 0.000 0.635 193 G HN 0.770 nan 8.290 nan 0.000 0.520 194 D N 0.796 121.313 120.400 0.194 0.000 2.367 194 D HA 0.200 4.840 4.640 0.000 0.000 0.207 194 D C 1.215 177.608 176.300 0.154 0.000 1.034 194 D CA 0.593 54.705 54.000 0.188 0.000 0.861 194 D CB 0.263 41.144 40.800 0.135 0.000 0.943 194 D HN 0.367 nan 8.370 nan 0.000 0.515 195 S N -0.345 115.420 115.700 0.109 0.000 2.552 195 S HA 0.342 4.812 4.470 0.000 0.000 0.289 195 S C 1.540 176.189 174.600 0.081 0.000 1.304 195 S CA 0.629 58.868 58.200 0.066 0.000 1.063 195 S CB 1.144 64.365 63.200 0.035 0.000 0.848 195 S HN 0.443 nan 8.310 nan 0.000 0.499 196 G N 1.896 110.736 108.800 0.067 0.000 2.217 196 G HA2 -0.175 3.786 3.960 0.000 0.000 0.246 196 G HA3 -0.175 3.786 3.960 0.000 0.000 0.246 196 G C 0.396 175.365 174.900 0.115 0.000 0.990 196 G CA -0.125 45.019 45.100 0.073 0.000 0.627 196 G HN 1.113 nan 8.290 nan 0.000 0.522 197 G N 0.498 109.388 108.800 0.150 0.000 2.580 197 G HA2 0.675 4.635 3.960 0.000 0.000 0.278 197 G HA3 0.675 4.635 3.960 0.000 0.000 0.278 197 G C -2.112 172.890 174.900 0.170 0.000 1.212 197 G CA -0.463 44.745 45.100 0.180 0.000 0.939 197 G HN 0.319 nan 8.290 nan 0.000 0.513 198 P HA 0.243 nan 4.420 nan 0.000 0.282 198 P C -0.964 176.395 177.300 0.099 0.000 1.249 198 P CA -0.475 62.699 63.100 0.124 0.000 0.806 198 P CB 1.921 33.685 31.700 0.107 0.000 0.984 199 L N 4.363 125.609 121.223 0.038 0.000 2.345 199 L HA 0.355 4.695 4.340 0.000 0.000 0.274 199 L C -1.337 175.499 176.870 -0.057 0.000 0.999 199 L CA -0.782 54.018 54.840 -0.066 0.000 0.849 199 L CB 1.261 43.191 42.059 -0.215 0.000 1.220 199 L HN 0.044 nan 8.230 nan 0.000 0.422 200 V N 4.600 124.487 119.914 -0.045 0.000 2.398 200 V HA 0.447 4.567 4.120 0.000 0.000 0.286 200 V C -0.078 175.996 176.094 -0.033 0.000 1.026 200 V CA -0.440 61.831 62.300 -0.049 0.000 0.868 200 V CB 1.526 33.318 31.823 -0.053 0.000 0.982 200 V HN 0.853 nan 8.190 nan 0.000 0.443 201 c N 4.261 122.843 118.600 -0.030 0.000 2.340 201 c HA 0.878 5.448 4.570 0.000 0.000 0.323 201 c C 0.936 175.019 174.090 -0.012 0.000 1.260 201 c CA -0.316 56.001 56.329 -0.021 0.000 1.464 201 c CB 0.104 42.599 42.510 -0.024 0.000 2.156 201 c HN 1.410 nan 8.230 nan 0.000 0.476 208 V N 1.222 121.117 119.914 -0.032 0.000 2.735 208 V HA 0.581 4.701 4.120 0.000 0.000 0.310 208 V C -0.267 175.808 176.094 -0.031 0.000 1.061 208 V CA -1.039 61.243 62.300 -0.029 0.000 0.913 208 V CB 2.274 34.090 31.823 -0.010 0.000 1.005 208 V HN 0.248 nan 8.190 nan 0.000 0.428 209 L N 3.591 124.807 121.223 -0.012 0.000 2.433 209 L HA 0.303 4.643 4.340 0.000 0.000 0.275 209 L C 1.071 177.984 176.870 0.072 0.000 1.128 209 L CA 1.083 55.927 54.840 0.006 0.000 0.875 209 L CB 0.239 42.327 42.059 0.048 0.000 1.171 209 L HN 0.708 nan 8.230 nan 0.000 0.463 210 E N 3.413 123.638 120.200 0.041 0.000 2.290 210 E HA 0.322 4.673 4.350 0.000 0.000 0.199 210 E C 0.432 177.078 176.600 0.078 0.000 0.912 210 E CA 0.659 57.095 56.400 0.059 0.000 0.924 210 E CB 0.901 30.612 29.700 0.018 0.000 0.901 210 E HN 0.755 nan 8.360 nan 0.000 0.487 211 G N 0.109 108.946 108.800 0.062 0.000 2.725 211 G HA2 0.523 4.483 3.960 0.000 0.000 0.288 211 G HA3 0.523 4.483 3.960 0.000 0.000 0.288 211 G C -1.393 173.586 174.900 0.132 0.000 1.399 211 G CA -0.397 44.771 45.100 0.114 0.000 0.859 211 G HN -0.074 nan 8.290 nan 0.000 0.479 212 V N 0.195 120.209 119.914 0.167 0.000 2.588 212 V HA 0.370 4.490 4.120 0.000 0.000 0.304 212 V C 0.104 176.306 176.094 0.181 0.000 1.042 212 V CA -0.737 61.649 62.300 0.143 0.000 0.877 212 V CB 1.866 33.721 31.823 0.052 0.000 0.996 212 V HN 0.634 nan 8.190 nan 0.000 0.425 213 V N 4.133 124.162 119.914 0.192 0.000 2.458 213 V HA 0.053 4.174 4.120 0.000 0.000 0.287 213 V C 0.900 176.952 176.094 -0.070 0.000 1.009 213 V CA 0.327 62.648 62.300 0.036 0.000 1.091 213 V CB 0.470 32.350 31.823 0.095 0.000 0.960 213 V HN 1.002 nan 8.190 nan 0.000 0.476 214 T N 4.991 119.433 114.554 -0.185 0.000 2.930 214 T HA 0.161 4.511 4.350 0.000 0.000 0.306 214 T C 0.663 175.309 174.700 -0.090 0.000 1.045 214 T CA -0.233 61.789 62.100 -0.132 0.000 1.134 214 T CB 0.665 69.430 68.868 -0.171 0.000 0.961 214 T HN 0.762 nan 8.240 nan 0.000 0.545 215 S N 1.030 116.719 115.700 -0.018 0.000 2.634 215 S HA 0.676 5.146 4.470 0.000 0.000 0.261 215 S C 0.720 175.311 174.600 -0.015 0.000 1.271 215 S CA -0.118 58.095 58.200 0.021 0.000 0.985 215 S CB 0.725 64.003 63.200 0.129 0.000 0.968 215 S HN 1.286 nan 8.310 nan 0.000 0.568 216 G N 0.432 109.207 108.800 -0.043 0.000 2.841 216 G HA2 0.044 4.004 3.960 0.000 0.000 0.684 216 G HA3 0.044 4.004 3.960 0.000 0.000 0.684 216 G C -0.499 174.357 174.900 -0.073 0.000 1.273 216 G CA -0.594 44.452 45.100 -0.089 0.000 0.811 216 G HN 0.714 nan 8.290 nan 0.000 0.631 217 S N 0.602 116.258 115.700 -0.073 0.000 2.516 217 S HA 0.678 5.148 4.470 0.000 0.000 0.282 217 S C 0.660 175.230 174.600 -0.051 0.000 1.286 217 S CA 0.808 58.975 58.200 -0.055 0.000 1.066 217 S CB 0.048 63.216 63.200 -0.054 0.000 0.884 217 S HN 1.341 nan 8.310 nan 0.000 0.491 218 R N 1.646 122.120 120.500 -0.042 0.000 2.709 218 R HA 0.528 4.868 4.340 0.000 0.000 0.270 218 R C -1.116 175.166 176.300 -0.029 0.000 1.038 218 R CA -1.139 54.944 56.100 -0.028 0.000 0.872 218 R CB 0.314 30.599 30.300 -0.025 0.000 1.259 218 R HN 0.374 nan 8.270 nan 0.000 0.473 219 V N -0.872 119.030 119.914 -0.019 0.000 2.811 219 V HA 0.476 4.596 4.120 0.000 0.000 0.302 219 V C 0.050 176.143 176.094 -0.001 0.000 1.063 219 V CA -0.578 61.701 62.300 -0.035 0.000 1.088 219 V CB 0.621 32.431 31.823 -0.021 0.000 0.982 219 V HN 0.774 nan 8.190 nan 0.000 0.485 220 c N 3.498 122.104 118.600 0.010 0.000 2.435 220 c HA 0.864 5.434 4.570 0.000 0.000 0.333 220 c C 1.406 175.587 174.090 0.153 0.000 1.202 220 c CA 0.403 56.775 56.329 0.073 0.000 1.830 220 c CB 0.268 42.827 42.510 0.082 0.000 2.326 220 c HN 1.743 nan 8.230 nan 0.000 0.507 221 G N 2.534 111.398 108.800 0.106 0.000 2.162 221 G HA2 -0.234 3.727 3.960 0.000 0.000 0.260 221 G HA3 -0.234 3.727 3.960 0.000 0.000 0.260 221 G C 0.057 174.996 174.900 0.065 0.000 0.976 221 G CA 0.591 45.743 45.100 0.087 0.000 0.655 221 G HN 0.769 nan 8.290 nan 0.000 0.533 222 N N 0.040 118.774 118.700 0.056 0.000 2.593 222 N HA 0.358 5.098 4.740 0.000 0.000 0.304 222 N C 1.574 177.078 175.510 -0.011 0.000 1.296 222 N CA 0.226 53.294 53.050 0.030 0.000 0.950 222 N CB 0.397 38.902 38.487 0.030 0.000 1.127 222 N HN -0.013 nan 8.380 nan 0.000 0.587 223 K N -1.144 119.211 120.400 -0.075 0.000 3.300 223 K HA -0.207 4.113 4.320 0.000 0.000 0.287 223 K C -0.555 175.896 176.600 -0.249 0.000 1.101 223 K CA 1.705 57.953 56.287 -0.065 0.000 0.942 223 K CB -0.410 32.122 32.500 0.053 0.000 1.411 223 K HN 0.419 nan 8.250 nan 0.000 0.413 224 K N -0.018 120.246 120.400 -0.226 0.000 2.624 224 K HA 0.303 4.623 4.320 0.000 0.000 0.200 224 K C -2.793 173.727 176.600 -0.133 0.000 1.036 224 K CA -2.032 54.096 56.287 -0.265 0.000 1.029 224 K CB 1.481 33.946 32.500 -0.057 0.000 1.317 224 K HN -0.079 nan 8.250 nan 0.000 0.555 225 P HA -0.061 nan 4.420 nan 0.000 0.269 225 P C 0.521 177.934 177.300 0.188 0.000 1.211 225 P CA 0.118 63.227 63.100 0.015 0.000 0.781 225 P CB 0.636 32.324 31.700 -0.019 0.000 0.877 226 G N 1.321 110.206 108.800 0.141 0.000 2.527 226 G HA2 0.453 4.413 3.960 0.000 0.000 0.248 226 G HA3 0.453 4.413 3.960 0.000 0.000 0.248 226 G C -0.635 174.242 174.900 -0.037 0.000 1.231 226 G CA -0.406 44.721 45.100 0.045 0.000 0.838 226 G HN 0.380 nan 8.290 nan 0.000 0.570 227 I N 0.612 120.958 120.570 -0.374 0.000 2.433 227 I HA 0.372 4.542 4.170 0.000 0.000 0.292 227 I C -1.141 174.562 176.117 -0.689 0.000 1.001 227 I CA -0.690 60.409 61.300 -0.335 0.000 1.119 227 I CB 1.950 39.774 38.000 -0.294 0.000 1.289 227 I HN 0.360 nan 8.210 nan 0.000 0.438 228 Y N 2.497 122.791 120.300 -0.011 0.000 2.462 228 Y HA 0.413 4.964 4.550 0.001 0.000 0.346 228 Y C 0.194 176.093 175.900 -0.001 0.000 0.976 228 Y CA -1.062 57.037 58.100 -0.001 0.000 1.044 228 Y CB 1.983 40.453 38.460 0.016 0.000 1.230 228 Y HN 0.363 nan 8.280 nan 0.000 0.455 229 T N 3.954 118.563 114.554 0.092 0.000 2.761 229 T HA 0.302 4.652 4.350 0.000 0.000 0.296 229 T C 0.117 174.898 174.700 0.134 0.000 0.934 229 T CA -0.726 61.414 62.100 0.067 0.000 1.091 229 T CB -0.050 68.795 68.868 -0.039 0.000 0.896 229 T HN 0.371 nan 8.240 nan 0.000 0.515 230 R N 2.354 122.955 120.500 0.168 0.000 2.316 230 R HA 0.170 4.510 4.340 0.000 0.000 0.314 230 R C 1.714 178.166 176.300 0.253 0.000 1.069 230 R CA -0.372 55.832 56.100 0.174 0.000 0.959 230 R CB 0.466 30.844 30.300 0.130 0.000 0.987 230 R HN 0.605 nan 8.270 nan 0.000 0.446 231 V N 0.869 120.912 119.914 0.215 0.000 2.667 231 V HA -0.104 4.017 4.120 0.000 0.000 0.252 231 V C 1.944 178.221 176.094 0.304 0.000 1.065 231 V CA 1.695 64.140 62.300 0.241 0.000 1.083 231 V CB -0.454 31.451 31.823 0.136 0.000 0.692 231 V HN 0.803 nan 8.190 nan 0.000 0.468 232 A N 0.777 123.754 122.820 0.262 0.000 1.972 232 A HA -0.138 4.182 4.320 0.000 0.000 0.219 232 A C 2.395 180.076 177.584 0.160 0.000 1.169 232 A CA 2.194 54.374 52.037 0.239 0.000 0.635 232 A CB -0.949 18.143 19.000 0.153 0.000 0.810 232 A HN 0.595 nan 8.150 nan 0.000 0.446 233 S N -1.755 113.992 115.700 0.079 0.000 2.474 233 S HA -0.064 4.406 4.470 0.000 0.000 0.235 233 S C 0.664 175.075 174.600 -0.315 0.000 0.997 233 S CA 0.919 59.030 58.200 -0.149 0.000 0.949 233 S CB -0.368 62.651 63.200 -0.303 0.000 0.766 233 S HN 0.723 nan 8.310 nan 0.000 0.517 234 Y N -0.042 120.344 120.300 0.143 0.000 2.660 234 Y HA 0.504 5.054 4.550 -0.000 0.000 0.254 234 Y C 1.759 177.797 175.900 0.230 0.000 1.176 234 Y CA -0.453 57.769 58.100 0.204 0.000 1.195 234 Y CB -0.386 38.197 38.460 0.205 0.000 1.190 234 Y HN 0.188 nan 8.280 nan 0.000 0.535 235 A N 0.709 123.728 122.820 0.333 0.000 1.917 235 A HA -0.230 4.090 4.320 0.000 0.000 0.219 235 A C 2.411 180.184 177.584 0.315 0.000 1.182 235 A CA 2.202 54.502 52.037 0.439 0.000 0.633 235 A CB -0.833 18.426 19.000 0.432 0.000 0.819 235 A HN 0.442 nan 8.150 nan 0.000 0.448 236 A N -1.875 121.085 122.820 0.234 0.000 1.930 236 A HA -0.105 4.215 4.320 0.000 0.000 0.217 236 A C 1.970 179.663 177.584 0.183 0.000 1.175 236 A CA 1.530 53.670 52.037 0.172 0.000 0.627 236 A CB -0.787 18.294 19.000 0.136 0.000 0.815 236 A HN 0.891 nan 8.150 nan 0.000 0.443 237 W N 0.627 121.979 121.300 0.086 0.000 2.409 237 W HA -0.086 4.574 4.660 -0.000 0.000 0.299 237 W C 1.673 178.166 176.519 -0.043 0.000 1.203 237 W CA 1.641 59.010 57.345 0.041 0.000 1.298 237 W CB -0.279 29.277 29.460 0.160 0.000 1.127 237 W HN 0.274 nan 8.180 nan 0.000 0.528 238 I N 0.757 121.217 120.570 -0.184 0.000 2.142 238 I HA -0.331 3.839 4.170 0.000 0.000 0.240 238 I C 2.204 178.074 176.117 -0.412 0.000 1.078 238 I CA 1.892 62.861 61.300 -0.552 0.000 1.343 238 I CB -0.728 36.922 38.000 -0.584 0.000 1.046 238 I HN -0.118 nan 8.210 nan 0.000 0.405 239 D N 0.614 120.952 120.400 -0.104 0.000 2.133 239 D HA -0.179 4.461 4.640 0.000 0.000 0.195 239 D C 2.401 178.599 176.300 -0.170 0.000 0.997 239 D CA 1.978 55.948 54.000 -0.051 0.000 0.840 239 D CB -0.222 40.613 40.800 0.058 0.000 0.947 239 D HN 0.404 nan 8.370 nan 0.000 0.452 240 S N -0.266 115.312 115.700 -0.203 0.000 2.387 240 S HA -0.083 4.387 4.470 0.000 0.000 0.226 240 S C 2.220 176.628 174.600 -0.321 0.000 1.026 240 S CA 0.759 58.836 58.200 -0.205 0.000 0.972 240 S CB -0.514 62.608 63.200 -0.131 0.000 0.814 240 S HN 0.102 nan 8.310 nan 0.000 0.477 241 V N 2.241 121.817 119.914 -0.563 0.000 2.453 241 V HA 0.020 4.140 4.120 0.000 0.000 0.247 241 V C 2.409 178.064 176.094 -0.732 0.000 1.048 241 V CA 1.321 63.218 62.300 -0.672 0.000 1.049 241 V CB -0.795 30.414 31.823 -1.024 0.000 0.672 241 V HN 0.491 nan 8.190 nan 0.000 0.457 242 L N -0.068 120.696 121.223 -0.765 0.000 2.313 242 L HA 0.166 4.506 4.340 0.000 0.000 0.214 242 L C 1.681 178.395 176.870 -0.260 0.000 1.119 242 L CA 0.406 54.820 54.840 -0.711 0.000 0.809 242 L CB -0.772 40.926 42.059 -0.602 0.000 0.933 242 L HN 0.330 nan 8.230 nan 0.000 0.449 243 A N 0.000 122.702 122.820 -0.196 0.000 2.254 243 A HA 0.000 4.320 4.320 0.000 0.000 0.244 243 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 243 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486