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 1dsu_1_B 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 GSRVcGNRKP 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 0.000 176.091 176.117 -0.043 0.000 1.063 16 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 16 I CB 0.000 37.975 38.000 -0.042 0.000 1.214 17 L N 4.224 125.421 121.223 -0.044 0.000 2.309 17 L HA 0.748 5.045 4.340 -0.071 0.000 0.282 17 L C 1.159 178.003 176.870 -0.044 0.000 1.036 17 L CA 0.694 55.497 54.840 -0.061 0.000 0.806 17 L CB 1.745 43.753 42.059 -0.085 0.000 1.220 17 L HN 0.900 nan 8.230 nan 0.000 0.429 18 G N 2.159 110.934 108.800 -0.041 0.000 2.225 18 G HA2 -0.206 3.711 3.960 -0.071 0.000 0.267 18 G HA3 -0.206 3.711 3.960 -0.071 0.000 0.267 18 G C 0.406 175.268 174.900 -0.064 0.000 1.024 18 G CA 0.321 45.399 45.100 -0.036 0.000 0.784 18 G HN 1.062 nan 8.290 nan 0.000 0.507 19 G N -0.773 107.977 108.800 -0.083 0.000 2.671 19 G HA2 0.875 4.792 3.960 -0.071 0.000 0.275 19 G HA3 0.875 4.792 3.960 -0.071 0.000 0.275 19 G C 0.030 174.849 174.900 -0.136 0.000 1.368 19 G CA -0.179 44.834 45.100 -0.145 0.000 1.044 19 G HN 1.026 nan 8.290 nan 0.000 0.543 20 R N -0.569 119.818 120.500 -0.189 0.000 2.764 20 R HA 0.427 4.724 4.340 -0.071 0.000 0.270 20 R C -1.153 175.142 176.300 -0.008 0.000 1.014 20 R CA -0.713 55.330 56.100 -0.095 0.000 0.904 20 R CB 1.309 31.557 30.300 -0.087 0.000 1.236 20 R HN 0.538 nan 8.270 nan 0.000 0.466 21 E N 1.198 121.425 120.200 0.044 0.000 2.417 21 E HA 0.229 4.536 4.350 -0.071 0.000 0.261 21 E C -0.455 176.264 176.600 0.199 0.000 1.000 21 E CA -0.050 56.407 56.400 0.095 0.000 0.919 21 E CB 0.805 30.561 29.700 0.093 0.000 0.955 21 E HN 0.578 nan 8.360 nan 0.000 0.455 22 A N 4.970 127.921 122.820 0.218 0.000 2.386 22 A HA 0.069 4.346 4.320 -0.071 0.000 0.248 22 A C 0.009 177.596 177.584 0.005 0.000 1.082 22 A CA -0.563 51.509 52.037 0.058 0.000 0.789 22 A CB 0.347 19.274 19.000 -0.121 0.000 1.025 22 A HN 0.752 nan 8.150 nan 0.000 0.490 23 E N 1.751 121.869 120.200 -0.136 0.000 2.366 23 E HA 0.304 4.611 4.350 -0.071 0.000 0.266 23 E C 0.263 176.670 176.600 -0.321 0.000 1.015 23 E CA 0.288 56.577 56.400 -0.184 0.000 0.906 23 E CB 0.125 29.746 29.700 -0.132 0.000 0.979 23 E HN 0.722 nan 8.360 nan 0.000 0.443 24 A N 4.228 126.689 122.820 -0.598 0.000 2.583 24 A HA -0.097 4.180 4.320 -0.071 0.000 0.249 24 A C 0.045 177.419 177.584 -0.349 0.000 1.035 24 A CA 0.738 52.236 52.037 -0.899 0.000 0.777 24 A CB -0.920 17.654 19.000 -0.709 0.000 0.942 24 A HN 0.885 nan 8.150 nan 0.000 0.516 25 H N -0.224 118.770 119.070 -0.128 0.000 2.861 25 H HA -0.264 4.247 4.556 -0.073 0.000 0.289 25 H C 1.272 176.542 175.328 -0.095 0.000 1.176 25 H CA 0.975 56.985 56.048 -0.063 0.000 1.146 25 H CB -1.623 28.117 29.762 -0.036 0.000 1.330 25 H HN 0.951 nan 8.280 nan 0.000 0.379 26 A N 0.438 123.211 122.820 -0.078 0.000 2.169 26 A HA 0.133 4.410 4.320 -0.071 0.000 0.212 26 A C 1.379 178.888 177.584 -0.126 0.000 1.153 26 A CA 0.464 52.447 52.037 -0.089 0.000 0.756 26 A CB 0.305 19.228 19.000 -0.128 0.000 0.813 26 A HN 0.366 nan 8.150 nan 0.000 0.471 27 R N 0.012 120.374 120.500 -0.231 0.000 2.587 27 R HA 0.240 4.537 4.340 -0.071 0.000 0.283 27 R C -2.241 173.705 176.300 -0.590 0.000 1.472 27 R CA -1.611 54.162 56.100 -0.545 0.000 1.578 27 R CB 0.875 30.797 30.300 -0.631 0.000 1.130 27 R HN 0.145 nan 8.270 nan 0.000 0.602 28 P HA -0.157 nan 4.420 nan 0.000 0.228 28 P C 0.231 177.511 177.300 -0.033 0.000 1.151 28 P CA 1.048 64.105 63.100 -0.072 0.000 0.770 28 P CB 0.031 31.759 31.700 0.046 0.000 0.786 29 Y N -4.311 116.044 120.300 0.092 0.000 2.457 29 Y HA 0.368 4.899 4.550 -0.032 0.000 0.263 29 Y C 1.008 176.979 175.900 0.118 0.000 1.164 29 Y CA -0.832 57.327 58.100 0.097 0.000 1.274 29 Y CB -0.873 37.638 38.460 0.086 0.000 1.097 29 Y HN -0.245 nan 8.280 nan 0.000 0.523 30 M N 2.202 121.746 119.600 -0.093 0.000 2.228 30 M HA 0.462 4.900 4.480 -0.071 0.000 0.351 30 M C -0.121 176.338 176.300 0.266 0.000 1.233 30 M CA -0.222 55.138 55.300 0.100 0.000 1.129 30 M CB 0.637 33.192 32.600 -0.076 0.000 1.604 30 M HN 0.418 nan 8.290 nan 0.000 0.457 31 A N 2.746 125.771 122.820 0.342 0.000 2.435 31 A HA 0.638 4.916 4.320 -0.071 0.000 0.304 31 A C -0.615 177.201 177.584 0.387 0.000 1.064 31 A CA -0.625 51.600 52.037 0.312 0.000 0.727 31 A CB 1.578 20.702 19.000 0.206 0.000 1.284 31 A HN 0.677 nan 8.150 nan 0.000 0.415 32 S N 1.567 117.389 115.700 0.204 0.000 2.520 32 S HA 0.494 4.922 4.470 -0.071 0.000 0.324 32 S C -0.620 174.012 174.600 0.054 0.000 1.069 32 S CA -0.429 57.845 58.200 0.123 0.000 1.121 32 S CB 0.162 63.175 63.200 -0.311 0.000 0.971 32 S HN 0.800 nan 8.310 nan 0.000 0.463 33 V N 6.896 126.827 119.914 0.029 0.000 2.470 33 V HA 0.301 4.379 4.120 -0.071 0.000 0.276 33 V C 0.264 176.290 176.094 -0.113 0.000 1.040 33 V CA -0.097 62.185 62.300 -0.030 0.000 1.008 33 V CB 0.792 32.601 31.823 -0.022 0.000 0.990 33 V HN 0.806 nan 8.190 nan 0.000 0.477 34 Q N 4.137 123.895 119.800 -0.070 0.000 2.345 34 Q HA 0.670 4.967 4.340 -0.071 0.000 0.268 34 Q C -1.194 174.772 176.000 -0.056 0.000 1.054 34 Q CA -1.031 54.725 55.803 -0.078 0.000 0.835 34 Q CB 3.077 31.781 28.738 -0.056 0.000 1.339 34 Q HN 0.543 nan 8.270 nan 0.000 0.447 35 L N 3.036 124.226 121.223 -0.056 0.000 2.343 35 L HA 0.401 4.699 4.340 -0.071 0.000 0.278 35 L C -0.766 176.085 176.870 -0.031 0.000 0.996 35 L CA 0.101 54.918 54.840 -0.039 0.000 0.831 35 L CB 0.805 42.841 42.059 -0.039 0.000 1.232 35 L HN 0.614 nan 8.230 nan 0.000 0.413 39 A N 0.249 123.050 122.820 -0.032 0.000 2.374 39 A HA 0.716 4.993 4.320 -0.071 0.000 0.317 39 A C -0.562 177.008 177.584 -0.023 0.000 1.094 39 A CA -0.676 51.348 52.037 -0.021 0.000 0.765 39 A CB 0.920 19.914 19.000 -0.010 0.000 1.268 39 A HN 0.584 nan 8.150 nan 0.000 0.438 40 H N 1.066 120.075 119.070 -0.101 0.000 2.964 40 H HA 0.294 4.806 4.556 -0.073 0.000 0.328 40 H C 0.340 175.647 175.328 -0.035 0.000 1.030 40 H CA 0.547 56.531 56.048 -0.107 0.000 1.445 40 H CB 0.684 30.353 29.762 -0.156 0.000 1.449 40 H HN 0.540 nan 8.280 nan 0.000 0.581 41 L N 4.213 125.082 121.223 -0.591 0.000 2.588 41 L HA 0.331 4.628 4.340 -0.071 0.000 0.194 41 L C -0.282 176.326 176.870 -0.437 0.000 1.070 41 L CA 0.743 55.369 54.840 -0.357 0.000 0.852 41 L CB 0.402 42.352 42.059 -0.182 0.000 1.199 41 L HN 0.696 nan 8.230 nan 0.000 0.486 42 c N -0.756 117.540 118.600 -0.506 0.000 3.080 42 c HA 0.840 5.367 4.570 -0.071 0.000 0.307 42 c C 0.572 174.651 174.090 -0.018 0.000 1.311 42 c CA -0.859 55.354 56.329 -0.193 0.000 1.533 42 c CB 0.701 43.181 42.510 -0.049 0.000 1.970 42 c HN 0.496 nan 8.230 nan 0.000 0.467 43 G N -0.459 108.470 108.800 0.214 0.000 2.522 43 G HA2 0.724 4.641 3.960 -0.071 0.000 0.304 43 G HA3 0.724 4.641 3.960 -0.071 0.000 0.304 43 G C -0.276 174.762 174.900 0.229 0.000 1.210 43 G CA 0.134 45.448 45.100 0.357 0.000 0.960 43 G HN 1.401 nan 8.290 nan 0.000 0.497 44 G N -2.555 106.396 108.800 0.251 0.000 2.576 44 G HA2 0.612 4.529 3.960 -0.071 0.000 0.290 44 G HA3 0.612 4.529 3.960 -0.071 0.000 0.290 44 G C -1.870 173.160 174.900 0.218 0.000 1.442 44 G CA 0.028 45.242 45.100 0.189 0.000 0.792 44 G HN 1.537 nan 8.290 nan 0.000 0.491 45 V N 0.918 120.942 119.914 0.182 0.000 2.686 45 V HA 0.635 4.713 4.120 -0.071 0.000 0.306 45 V C -0.553 175.642 176.094 0.168 0.000 1.065 45 V CA -0.997 61.435 62.300 0.220 0.000 0.894 45 V CB 1.539 33.478 31.823 0.193 0.000 1.004 45 V HN 0.879 nan 8.190 nan 0.000 0.424 46 L N 7.275 128.618 121.223 0.201 0.000 2.433 46 L HA 0.239 4.536 4.340 -0.071 0.000 0.275 46 L C 0.955 177.916 176.870 0.153 0.000 1.128 46 L CA 0.597 55.529 54.840 0.154 0.000 0.875 46 L CB 1.638 43.792 42.059 0.159 0.000 1.171 46 L HN 0.875 nan 8.230 nan 0.000 0.463 47 V N 1.578 121.570 119.914 0.129 0.000 3.645 47 V HA 0.529 4.606 4.120 -0.071 0.000 0.275 47 V C 0.550 176.759 176.094 0.191 0.000 1.356 47 V CA 0.535 62.920 62.300 0.143 0.000 1.051 47 V CB 0.225 32.041 31.823 -0.012 0.000 0.828 47 V HN 0.707 nan 8.190 nan 0.000 0.441 48 A N -0.283 122.645 122.820 0.180 0.000 2.583 48 A HA 0.647 4.924 4.320 -0.071 0.000 0.289 48 A C 0.453 178.121 177.584 0.139 0.000 1.151 48 A CA -0.027 52.122 52.037 0.188 0.000 0.695 48 A CB 1.005 20.162 19.000 0.262 0.000 1.290 48 A HN 0.075 nan 8.150 nan 0.000 0.419 49 E N -0.546 119.719 120.200 0.108 0.000 2.153 49 E HA -0.200 4.107 4.350 -0.071 0.000 0.194 49 E C 1.135 177.713 176.600 -0.037 0.000 0.988 49 E CA 1.663 58.084 56.400 0.036 0.000 0.811 49 E CB 0.183 29.904 29.700 0.035 0.000 0.746 49 E HN 0.578 nan 8.360 nan 0.000 0.466 50 Q N -1.151 118.640 119.800 -0.014 0.000 2.139 50 Q HA 0.092 4.390 4.340 -0.071 0.000 0.219 50 Q C -1.316 174.442 176.000 -0.403 0.000 0.805 50 Q CA -0.305 55.361 55.803 -0.228 0.000 1.024 50 Q CB 0.637 29.209 28.738 -0.277 0.000 1.163 50 Q HN 0.070 nan 8.270 nan 0.000 0.485 51 W N -0.192 121.063 121.300 -0.075 0.000 2.883 51 W HA 0.572 5.189 4.660 -0.072 0.000 0.335 51 W C -1.044 175.439 176.519 -0.059 0.000 1.083 51 W CA -0.709 56.593 57.345 -0.072 0.000 1.233 51 W CB 1.655 31.067 29.460 -0.081 0.000 1.412 51 W HN -0.315 nan 8.180 nan 0.000 0.490 52 V N 4.536 124.570 119.914 0.199 0.000 2.540 52 V HA 0.414 4.492 4.120 -0.071 0.000 0.302 52 V C -0.344 175.826 176.094 0.126 0.000 1.035 52 V CA -1.113 61.263 62.300 0.127 0.000 0.873 52 V CB 1.705 33.577 31.823 0.082 0.000 0.992 52 V HN 0.463 nan 8.190 nan 0.000 0.428 53 L N 3.362 124.631 121.223 0.076 0.000 2.307 53 L HA 0.728 5.026 4.340 -0.071 0.000 0.282 53 L C 0.155 177.066 176.870 0.068 0.000 1.051 53 L CA 0.507 55.370 54.840 0.037 0.000 0.804 53 L CB 1.779 43.810 42.059 -0.046 0.000 1.197 53 L HN 0.864 nan 8.230 nan 0.000 0.431 54 S N 2.217 117.957 115.700 0.068 0.000 2.843 54 S HA 0.789 5.217 4.470 -0.071 0.000 0.301 54 S C -1.297 173.332 174.600 0.050 0.000 1.206 54 S CA -0.143 58.099 58.200 0.069 0.000 0.875 54 S CB 1.632 64.874 63.200 0.071 0.000 1.248 54 S HN 0.738 nan 8.310 nan 0.000 0.555 55 A N 0.562 123.407 122.820 0.043 0.000 2.305 55 A HA 0.782 5.059 4.320 -0.071 0.000 0.322 55 A C 0.972 178.565 177.584 0.015 0.000 1.187 55 A CA 0.140 52.192 52.037 0.025 0.000 0.825 55 A CB 0.752 19.772 19.000 0.034 0.000 1.164 55 A HN 1.235 nan 8.150 nan 0.000 0.498 56 A N 0.987 123.794 122.820 -0.022 0.000 1.898 56 A HA -0.121 4.157 4.320 -0.071 0.000 0.216 56 A C 1.830 179.340 177.584 -0.123 0.000 1.181 56 A CA 1.757 53.743 52.037 -0.086 0.000 0.620 56 A CB -0.886 18.009 19.000 -0.175 0.000 0.819 56 A HN 0.930 nan 8.150 nan 0.000 0.442 57 H N -1.326 117.733 119.070 -0.018 0.000 2.357 57 H HA -0.145 4.368 4.556 -0.072 0.000 0.301 57 H C 2.434 177.752 175.328 -0.016 0.000 1.082 57 H CA 1.398 57.435 56.048 -0.019 0.000 1.342 57 H CB -0.683 29.061 29.762 -0.030 0.000 1.389 57 H HN 0.592 nan 8.280 nan 0.000 0.511 58 c N 0.766 119.427 118.600 0.103 0.000 2.403 58 c HA -0.125 4.402 4.570 -0.071 0.000 0.277 58 c C 2.783 176.885 174.090 0.020 0.000 1.248 58 c CA 0.622 56.979 56.329 0.047 0.000 1.762 58 c CB -1.348 41.180 42.510 0.029 0.000 2.014 58 c HN 0.413 nan 8.230 nan 0.000 0.486 59 L N 0.128 121.358 121.223 0.011 0.000 2.121 59 L HA 0.113 4.411 4.340 -0.071 0.000 0.200 59 L C 1.575 178.443 176.870 -0.003 0.000 1.077 59 L CA 1.050 55.889 54.840 -0.002 0.000 0.766 59 L CB -1.120 40.938 42.059 -0.002 0.000 0.931 59 L HN 0.326 nan 8.230 nan 0.000 0.452 60 E N 2.439 122.630 120.200 -0.016 0.000 2.126 60 E HA -0.105 4.203 4.350 -0.071 0.000 0.261 60 E C -0.981 175.624 176.600 0.008 0.000 1.180 60 E CA 0.309 56.695 56.400 -0.023 0.000 1.055 60 E CB -0.390 29.259 29.700 -0.085 0.000 1.088 60 E HN 0.298 nan 8.360 nan 0.000 0.444 61 D N 1.000 121.398 120.400 -0.003 0.000 2.433 61 D HA 0.716 5.313 4.640 -0.071 0.000 0.236 61 D C 0.184 176.479 176.300 -0.007 0.000 1.026 61 D CA -0.297 53.701 54.000 -0.005 0.000 0.884 61 D CB 2.067 42.865 40.800 -0.003 0.000 1.384 61 D HN 0.487 nan 8.370 nan 0.000 0.477 62 G N 0.269 109.064 108.800 -0.008 0.000 2.341 62 G HA2 0.226 4.144 3.960 -0.071 0.000 0.293 62 G HA3 0.226 4.144 3.960 -0.071 0.000 0.293 62 G C -1.467 173.426 174.900 -0.012 0.000 1.298 62 G CA -0.971 44.122 45.100 -0.011 0.000 0.868 62 G HN 0.401 nan 8.290 nan 0.000 0.540 63 K N 0.106 120.498 120.400 -0.013 0.000 2.297 63 K HA 0.601 4.879 4.320 -0.071 0.000 0.286 63 K C -0.302 176.289 176.600 -0.016 0.000 1.053 63 K CA -0.374 55.905 56.287 -0.014 0.000 0.940 63 K CB 1.255 33.746 32.500 -0.015 0.000 1.019 63 K HN 0.460 nan 8.250 nan 0.000 0.475 64 V N 5.559 125.465 119.914 -0.013 0.000 2.394 64 V HA 0.327 4.404 4.120 -0.071 0.000 0.282 64 V C -0.320 175.770 176.094 -0.007 0.000 1.031 64 V CA -0.483 61.810 62.300 -0.013 0.000 0.881 64 V CB 1.122 32.939 31.823 -0.009 0.000 0.982 64 V HN 0.861 nan 8.190 nan 0.000 0.451 65 Q N 2.286 122.083 119.800 -0.005 0.000 2.456 65 Q HA 0.755 5.052 4.340 -0.071 0.000 0.283 65 Q C -1.359 174.655 176.000 0.024 0.000 1.084 65 Q CA -0.783 55.027 55.803 0.012 0.000 0.801 65 Q CB 3.164 31.902 28.738 -0.000 0.000 1.434 65 Q HN 0.652 nan 8.270 nan 0.000 0.419 66 V N 0.915 120.870 119.914 0.068 0.000 2.540 66 V HA 0.646 4.723 4.120 -0.071 0.000 0.302 66 V C -1.654 174.520 176.094 0.133 0.000 1.035 66 V CA -0.830 61.519 62.300 0.081 0.000 0.873 66 V CB 1.503 33.372 31.823 0.077 0.000 0.992 66 V HN 0.679 nan 8.190 nan 0.000 0.428 67 L N 6.773 128.044 121.223 0.080 0.000 2.264 67 L HA 0.696 4.993 4.340 -0.071 0.000 0.289 67 L C -0.906 176.042 176.870 0.131 0.000 1.044 67 L CA 0.100 54.983 54.840 0.071 0.000 0.807 67 L CB 1.037 43.068 42.059 -0.047 0.000 1.192 67 L HN 0.739 nan 8.230 nan 0.000 0.425 68 L N 4.254 125.597 121.223 0.199 0.000 2.319 68 L HA 0.721 5.018 4.340 -0.071 0.000 0.267 68 L C 1.006 177.996 176.870 0.201 0.000 1.011 68 L CA 0.104 55.073 54.840 0.215 0.000 0.818 68 L CB 1.521 43.733 42.059 0.255 0.000 1.316 68 L HN 0.731 nan 8.230 nan 0.000 0.432 69 G N 1.471 110.398 108.800 0.212 0.000 2.198 69 G HA2 -0.051 3.866 3.960 -0.071 0.000 0.260 69 G HA3 -0.051 3.866 3.960 -0.071 0.000 0.260 69 G C 0.175 175.286 174.900 0.352 0.000 1.025 69 G CA 0.408 45.646 45.100 0.229 0.000 0.769 69 G HN 0.975 nan 8.290 nan 0.000 0.507 70 A N -1.522 121.507 122.820 0.348 0.000 2.311 70 A HA 0.889 5.166 4.320 -0.071 0.000 0.334 70 A C 0.389 178.190 177.584 0.363 0.000 1.139 70 A CA 0.604 52.852 52.037 0.352 0.000 0.830 70 A CB 1.308 20.414 19.000 0.177 0.000 1.234 70 A HN 0.881 nan 8.150 nan 0.000 0.483 71 H N 0.321 119.469 119.070 0.130 0.000 2.027 71 H HA 0.302 4.814 4.556 -0.073 0.000 0.209 71 H C 0.798 176.264 175.328 0.230 0.000 0.903 71 H CA 1.121 57.175 56.048 0.010 0.000 1.078 71 H CB 0.231 29.784 29.762 -0.348 0.000 1.248 71 H HN 0.622 nan 8.280 nan 0.000 0.432 72 S N 0.635 116.416 115.700 0.134 0.000 2.499 72 S HA 0.212 4.640 4.470 -0.071 0.000 0.279 72 S C 1.072 175.681 174.600 0.014 0.000 1.219 72 S CA -0.587 57.653 58.200 0.065 0.000 1.062 72 S CB 0.411 63.662 63.200 0.085 0.000 0.978 72 S HN 0.449 nan 8.310 nan 0.000 0.489 73 L N 4.047 125.227 121.223 -0.071 0.000 2.478 73 L HA 0.043 4.340 4.340 -0.071 0.000 0.223 73 L C 2.034 178.841 176.870 -0.105 0.000 1.140 73 L CA 0.884 55.603 54.840 -0.202 0.000 0.842 73 L CB -0.210 41.663 42.059 -0.310 0.000 0.953 73 L HN 0.863 nan 8.230 nan 0.000 0.452 74 S N -3.222 112.451 115.700 -0.046 0.000 2.613 74 S HA 0.094 4.521 4.470 -0.071 0.000 0.235 74 S C 0.879 175.477 174.600 -0.004 0.000 1.073 74 S CA -0.494 57.690 58.200 -0.026 0.000 0.899 74 S CB 0.209 63.399 63.200 -0.017 0.000 0.818 74 S HN 0.205 nan 8.310 nan 0.000 0.484 75 Q N 2.918 122.728 119.800 0.016 0.000 2.314 75 Q HA 0.348 4.645 4.340 -0.071 0.000 0.258 75 Q C -2.582 173.439 176.000 0.036 0.000 0.954 75 Q CA -1.936 53.886 55.803 0.031 0.000 0.890 75 Q CB 0.570 29.339 28.738 0.052 0.000 1.210 75 Q HN 0.295 nan 8.270 nan 0.000 0.410 76 P HA 0.038 nan 4.420 nan 0.000 0.271 76 P C -1.126 176.203 177.300 0.049 0.000 1.216 76 P CA 0.271 63.388 63.100 0.027 0.000 0.776 76 P CB 0.667 32.376 31.700 0.015 0.000 0.881 77 E N 3.026 123.258 120.200 0.055 0.000 2.308 77 E HA 0.220 4.527 4.350 -0.071 0.000 0.275 77 E C -1.897 174.720 176.600 0.029 0.000 0.890 77 E CA -1.771 54.671 56.400 0.071 0.000 0.754 77 E CB 1.543 31.338 29.700 0.159 0.000 1.207 77 E HN 0.206 nan 8.360 nan 0.000 0.426 78 P HA -0.201 nan 4.420 nan 0.000 0.216 78 P C 1.101 178.381 177.300 -0.034 0.000 1.150 78 P CA 1.271 64.358 63.100 -0.022 0.000 0.837 78 P CB 0.146 31.828 31.700 -0.030 0.000 0.786 79 S N -2.086 113.575 115.700 -0.066 0.000 2.562 79 S HA 0.063 4.490 4.470 -0.071 0.000 0.221 79 S C 0.866 175.476 174.600 0.017 0.000 0.975 79 S CA -0.037 58.126 58.200 -0.061 0.000 0.918 79 S CB -0.601 62.486 63.200 -0.188 0.000 0.772 79 S HN 0.087 nan 8.310 nan 0.000 0.531 80 K N 1.851 122.274 120.400 0.039 0.000 2.368 80 K HA 0.326 4.603 4.320 -0.071 0.000 0.282 80 K C -0.056 176.553 176.600 0.014 0.000 1.035 80 K CA 0.125 56.448 56.287 0.060 0.000 0.973 80 K CB 0.440 32.973 32.500 0.056 0.000 0.957 80 K HN 0.155 nan 8.250 nan 0.000 0.474 81 R N 3.004 123.516 120.500 0.021 0.000 2.548 81 R HA 0.280 4.578 4.340 -0.071 0.000 0.280 81 R C -1.678 174.550 176.300 -0.121 0.000 1.061 81 R CA -1.027 55.014 56.100 -0.097 0.000 0.915 81 R CB 1.230 31.454 30.300 -0.127 0.000 1.210 81 R HN 0.298 nan 8.270 nan 0.000 0.442 82 L N 3.857 124.942 121.223 -0.231 0.000 2.289 82 L HA 0.469 4.766 4.340 -0.071 0.000 0.285 82 L C -1.190 175.485 176.870 -0.325 0.000 1.049 82 L CA -0.335 54.413 54.840 -0.152 0.000 0.804 82 L CB 0.730 42.723 42.059 -0.111 0.000 1.195 82 L HN 0.472 nan 8.230 nan 0.000 0.428 83 Y N 2.143 122.429 120.300 -0.024 0.000 2.462 83 Y HA 0.417 4.927 4.550 -0.067 0.000 0.346 83 Y C 0.157 176.033 175.900 -0.040 0.000 0.976 83 Y CA -1.002 57.078 58.100 -0.033 0.000 1.044 83 Y CB 1.599 40.038 38.460 -0.035 0.000 1.230 83 Y HN 0.533 nan 8.280 nan 0.000 0.455 84 D N 1.154 121.612 120.400 0.098 0.000 2.354 84 D HA 0.347 4.944 4.640 -0.071 0.000 0.247 84 D C -0.736 175.579 176.300 0.026 0.000 1.138 84 D CA -0.130 53.892 54.000 0.037 0.000 0.958 84 D CB 1.923 42.727 40.800 0.006 0.000 1.144 84 D HN 0.147 nan 8.370 nan 0.000 0.458 85 V N 2.011 121.921 119.914 -0.006 0.000 2.435 85 V HA 0.141 4.219 4.120 -0.071 0.000 0.290 85 V C 1.334 177.396 176.094 -0.053 0.000 1.030 85 V CA -0.415 61.861 62.300 -0.040 0.000 0.881 85 V CB 1.676 33.482 31.823 -0.027 0.000 0.983 85 V HN 0.447 nan 8.190 nan 0.000 0.445 86 L N 4.303 125.469 121.223 -0.096 0.000 2.127 86 L HA 0.211 4.509 4.340 -0.071 0.000 0.203 86 L C 1.032 177.864 176.870 -0.064 0.000 1.080 86 L CA 1.042 55.830 54.840 -0.086 0.000 0.768 86 L CB 0.040 42.021 42.059 -0.129 0.000 0.924 86 L HN 0.776 nan 8.230 nan 0.000 0.444 87 R N -1.380 119.074 120.500 -0.077 0.000 2.712 87 R HA 0.701 4.998 4.340 -0.071 0.000 0.272 87 R C -1.658 174.653 176.300 0.018 0.000 1.032 87 R CA -0.718 55.373 56.100 -0.016 0.000 0.874 87 R CB 1.405 31.714 30.300 0.013 0.000 1.256 87 R HN -0.182 nan 8.270 nan 0.000 0.468 88 A N 1.231 124.089 122.820 0.062 0.000 2.330 88 A HA 0.633 4.910 4.320 -0.071 0.000 0.313 88 A C -0.958 176.707 177.584 0.136 0.000 1.124 88 A CA -0.811 51.286 52.037 0.101 0.000 0.774 88 A CB 1.935 20.972 19.000 0.061 0.000 1.198 88 A HN 0.374 nan 8.150 nan 0.000 0.465 89 V N 5.014 125.048 119.914 0.199 0.000 2.266 89 V HA 0.325 4.403 4.120 -0.071 0.000 0.271 89 V C -2.362 173.899 176.094 0.279 0.000 1.032 89 V CA -1.454 60.978 62.300 0.220 0.000 0.806 89 V CB 0.825 32.785 31.823 0.228 0.000 1.052 89 V HN 0.780 nan 8.190 nan 0.000 0.449 90 P HA 0.113 nan 4.420 nan 0.000 0.274 90 P C -0.128 177.189 177.300 0.028 0.000 1.237 90 P CA -0.189 62.968 63.100 0.096 0.000 0.793 90 P CB 0.487 32.185 31.700 -0.004 0.000 0.977 91 H N 3.491 122.365 119.070 -0.326 0.000 2.848 91 H HA 0.026 4.539 4.556 -0.073 0.000 0.341 91 H C -1.284 173.785 175.328 -0.432 0.000 1.060 91 H CA -1.005 54.556 56.048 -0.811 0.000 1.444 91 H CB 0.531 29.714 29.762 -0.965 0.000 1.446 91 H HN 0.204 nan 8.280 nan 0.000 0.583 92 P HA -0.124 nan 4.420 nan 0.000 0.219 92 P C 0.545 177.753 177.300 -0.154 0.000 1.146 92 P CA 1.196 64.100 63.100 -0.325 0.000 0.808 92 P CB 0.400 31.870 31.700 -0.382 0.000 0.779 93 D N -1.319 119.062 120.400 -0.032 0.000 2.349 93 D HA 0.043 4.641 4.640 -0.071 0.000 0.214 93 D C 0.406 176.765 176.300 0.099 0.000 1.063 93 D CA 0.224 54.194 54.000 -0.051 0.000 0.847 93 D CB 0.136 40.677 40.800 -0.431 0.000 0.933 93 D HN 0.062 nan 8.370 nan 0.000 0.513 94 S N 0.888 116.639 115.700 0.084 0.000 2.533 94 S HA 0.080 4.508 4.470 -0.071 0.000 0.282 94 S C -0.075 174.548 174.600 0.038 0.000 1.304 94 S CA 0.072 58.305 58.200 0.055 0.000 1.063 94 S CB 0.611 63.765 63.200 -0.077 0.000 0.881 94 S HN 0.024 nan 8.310 nan 0.000 0.493 95 Q N 3.836 123.699 119.800 0.105 0.000 2.397 95 Q HA 0.309 4.607 4.340 -0.071 0.000 0.275 95 Q C -2.026 174.105 176.000 0.218 0.000 1.090 95 Q CA -2.052 53.814 55.803 0.106 0.000 0.809 95 Q CB 1.683 30.478 28.738 0.095 0.000 1.362 95 Q HN 0.363 nan 8.270 nan 0.000 0.431 96 P HA -0.136 nan 4.420 nan 0.000 0.222 96 P C 0.232 177.598 177.300 0.110 0.000 1.147 96 P CA 1.280 64.539 63.100 0.265 0.000 0.790 96 P CB 0.188 31.964 31.700 0.128 0.000 0.780 97 D N -1.744 118.693 120.400 0.063 0.000 2.460 97 D HA 0.135 4.732 4.640 -0.071 0.000 0.229 97 D C 0.216 176.500 176.300 -0.025 0.000 1.170 97 D CA -0.302 53.699 54.000 0.002 0.000 0.827 97 D CB -0.337 40.468 40.800 0.009 0.000 0.973 97 D HN 0.004 nan 8.370 nan 0.000 0.496 98 T N -0.881 113.649 114.554 -0.041 0.000 2.749 98 T HA 0.443 4.751 4.350 -0.071 0.000 0.310 98 T C -0.431 174.196 174.700 -0.122 0.000 1.496 98 T CA -0.784 61.275 62.100 -0.068 0.000 1.006 98 T CB 0.771 69.625 68.868 -0.023 0.000 1.457 98 T HN 0.031 nan 8.240 nan 0.000 0.497 99 I N -0.467 120.024 120.570 -0.133 0.000 4.025 99 I HA 0.484 4.611 4.170 -0.071 0.000 0.336 99 I C 0.036 176.074 176.117 -0.133 0.000 1.390 99 I CA -0.565 60.652 61.300 -0.137 0.000 1.099 99 I CB 0.209 38.111 38.000 -0.165 0.000 1.049 99 I HN 0.284 nan 8.210 nan 0.000 0.394 100 D N 2.209 122.498 120.400 -0.184 0.000 2.304 100 D HA 0.108 4.705 4.640 -0.071 0.000 0.247 100 D C 0.365 176.416 176.300 -0.415 0.000 1.089 100 D CA 0.039 53.794 54.000 -0.408 0.000 0.910 100 D CB 0.305 40.749 40.800 -0.594 0.000 1.199 100 D HN 0.260 nan 8.370 nan 0.000 0.426 101 H N -0.286 118.699 119.070 -0.142 0.000 2.741 101 H HA -0.188 4.325 4.556 -0.073 0.000 0.305 101 H C -0.231 174.874 175.328 -0.371 0.000 1.169 101 H CA 0.487 56.264 56.048 -0.450 0.000 1.144 101 H CB -1.722 27.749 29.762 -0.484 0.000 1.397 101 H HN 0.392 nan 8.280 nan 0.000 0.409 102 D N 0.965 121.255 120.400 -0.184 0.000 2.801 102 D HA 0.327 4.925 4.640 -0.071 0.000 0.232 102 D C 0.120 176.341 176.300 -0.131 0.000 1.128 102 D CA 0.009 53.962 54.000 -0.078 0.000 1.003 102 D CB -0.428 40.382 40.800 0.018 0.000 1.110 102 D HN 0.390 nan 8.370 nan 0.000 0.477 103 L N 1.569 122.678 121.223 -0.190 0.000 2.381 103 L HA 0.573 4.870 4.340 -0.071 0.000 0.268 103 L C -0.852 176.045 176.870 0.044 0.000 0.997 103 L CA -1.230 53.553 54.840 -0.096 0.000 0.818 103 L CB 2.303 44.263 42.059 -0.166 0.000 1.310 103 L HN 0.032 nan 8.230 nan 0.000 0.416 104 L N 3.284 124.581 121.223 0.124 0.000 2.436 104 L HA 0.578 4.875 4.340 -0.071 0.000 0.268 104 L C -1.613 175.369 176.870 0.186 0.000 0.974 104 L CA -0.064 54.879 54.840 0.171 0.000 0.826 104 L CB 1.967 44.076 42.059 0.084 0.000 1.291 104 L HN 0.456 nan 8.230 nan 0.000 0.406 105 L N 5.816 127.175 121.223 0.227 0.000 2.287 105 L HA 0.547 4.844 4.340 -0.071 0.000 0.287 105 L C -0.989 176.080 176.870 0.331 0.000 1.022 105 L CA -0.440 54.523 54.840 0.207 0.000 0.814 105 L CB 1.550 43.593 42.059 -0.026 0.000 1.217 105 L HN 0.560 nan 8.230 nan 0.000 0.420 106 L N 4.105 125.507 121.223 0.297 0.000 2.313 106 L HA 0.442 4.739 4.340 -0.071 0.000 0.283 106 L C -0.231 176.602 176.870 -0.063 0.000 1.013 106 L CA -0.353 54.565 54.840 0.131 0.000 0.816 106 L CB 1.838 43.931 42.059 0.058 0.000 1.236 106 L HN 0.574 nan 8.230 nan 0.000 0.419 107 Q N 3.762 123.315 119.800 -0.412 0.000 2.303 107 Q HA 0.462 4.759 4.340 -0.071 0.000 0.257 107 Q C -0.887 174.821 176.000 -0.488 0.000 0.941 107 Q CA -0.622 54.603 55.803 -0.963 0.000 0.931 107 Q CB 1.201 29.201 28.738 -1.229 0.000 1.215 107 Q HN 0.567 nan 8.270 nan 0.000 0.437 108 L N 2.259 123.215 121.223 -0.444 0.000 2.464 108 L HA 0.054 4.351 4.340 -0.071 0.000 0.264 108 L C 1.663 178.427 176.870 -0.177 0.000 1.199 108 L CA -0.084 54.609 54.840 -0.246 0.000 0.818 108 L CB 0.779 42.642 42.059 -0.327 0.000 1.102 108 L HN 0.866 nan 8.230 nan 0.000 0.473 109 S N 0.082 115.763 115.700 -0.033 0.000 2.419 109 S HA -0.112 4.315 4.470 -0.071 0.000 0.235 109 S C 0.401 174.995 174.600 -0.010 0.000 1.019 109 S CA 0.863 59.054 58.200 -0.013 0.000 0.982 109 S CB -0.415 62.806 63.200 0.035 0.000 0.789 109 S HN 0.801 nan 8.310 nan 0.000 0.490 110 E N -0.316 119.900 120.200 0.026 0.000 2.454 110 E HA 0.414 4.721 4.350 -0.071 0.000 0.279 110 E C -1.646 174.926 176.600 -0.047 0.000 1.029 110 E CA -1.305 55.105 56.400 0.015 0.000 0.831 110 E CB 0.767 30.521 29.700 0.090 0.000 1.405 110 E HN -0.086 nan 8.360 nan 0.000 0.463 111 K N 0.604 120.983 120.400 -0.035 0.000 2.368 111 K HA 0.342 4.619 4.320 -0.071 0.000 0.282 111 K C -0.017 176.548 176.600 -0.059 0.000 1.035 111 K CA -0.017 56.230 56.287 -0.068 0.000 0.973 111 K CB 1.002 33.491 32.500 -0.019 0.000 0.957 111 K HN 0.559 nan 8.250 nan 0.000 0.474 112 A N 2.970 125.674 122.820 -0.194 0.000 2.498 112 A HA 0.050 4.327 4.320 -0.071 0.000 0.239 112 A C 0.078 177.680 177.584 0.030 0.000 1.068 112 A CA 0.026 51.945 52.037 -0.196 0.000 0.766 112 A CB 0.005 18.828 19.000 -0.294 0.000 1.003 112 A HN 0.653 nan 8.150 nan 0.000 0.497 113 T N 4.181 118.824 114.554 0.149 0.000 2.738 113 T HA 0.386 4.694 4.350 -0.071 0.000 0.293 113 T C 0.229 174.977 174.700 0.080 0.000 0.913 113 T CA 0.194 62.358 62.100 0.106 0.000 1.103 113 T CB -0.444 68.494 68.868 0.116 0.000 0.880 113 T HN 0.402 nan 8.240 nan 0.000 0.526 114 L N 2.817 124.073 121.223 0.054 0.000 2.399 114 L HA 0.793 5.090 4.340 -0.071 0.000 0.266 114 L C 1.007 177.902 176.870 0.041 0.000 1.114 114 L CA -0.454 54.416 54.840 0.049 0.000 0.804 114 L CB 0.925 43.010 42.059 0.044 0.000 1.146 114 L HN 0.809 nan 8.230 nan 0.000 0.451 119 A N 0.236 123.050 122.820 -0.009 0.000 2.267 119 A HA 0.531 4.808 4.320 -0.071 0.000 0.213 119 A C 0.368 177.989 177.584 0.061 0.000 1.192 119 A CA 0.554 52.596 52.037 0.007 0.000 0.851 119 A CB 0.415 19.330 19.000 -0.142 0.000 0.881 119 A HN 0.062 nan 8.150 nan 0.000 0.494 120 V N 0.844 120.793 119.914 0.059 0.000 2.488 120 V HA 0.566 4.644 4.120 -0.071 0.000 0.293 120 V C -0.461 175.682 176.094 0.082 0.000 1.027 120 V CA -0.625 61.725 62.300 0.083 0.000 0.862 120 V CB 1.393 33.270 31.823 0.090 0.000 1.008 120 V HN 0.459 nan 8.190 nan 0.000 0.428 121 R N 5.805 126.370 120.500 0.108 0.000 2.536 121 R HA 0.443 4.740 4.340 -0.071 0.000 0.269 121 R C -3.206 173.196 176.300 0.170 0.000 1.113 121 R CA -1.476 54.694 56.100 0.117 0.000 0.948 121 R CB 3.381 33.746 30.300 0.108 0.000 1.237 121 R HN 0.419 nan 8.270 nan 0.000 0.441 122 P HA 0.083 nan 4.420 nan 0.000 0.270 122 P C -0.529 176.866 177.300 0.159 0.000 1.223 122 P CA -0.419 62.780 63.100 0.165 0.000 0.785 122 P CB 0.712 32.494 31.700 0.136 0.000 0.923 123 L N 2.139 123.441 121.223 0.131 0.000 2.790 123 L HA 0.747 5.044 4.340 -0.071 0.000 0.219 123 L C -1.015 175.905 176.870 0.084 0.000 2.006 123 L CA -0.060 54.788 54.840 0.013 0.000 2.500 123 L CB 0.530 42.400 42.059 -0.316 0.000 2.732 123 L HN 0.558 nan 8.230 nan 0.000 0.605 124 W N -0.729 120.545 121.300 -0.044 0.000 3.059 124 W HA 0.386 5.026 4.660 -0.033 0.000 0.329 124 W C -1.380 175.128 176.519 -0.019 0.000 1.246 124 W CA -0.912 56.411 57.345 -0.035 0.000 1.190 124 W CB 0.567 30.016 29.460 -0.018 0.000 1.423 124 W HN 0.448 nan 8.180 nan 0.000 0.571 125 Q N 2.157 122.068 119.800 0.185 0.000 2.297 125 Q HA 0.205 4.502 4.340 -0.071 0.000 0.267 125 Q C 0.927 176.985 176.000 0.097 0.000 1.006 125 Q CA 0.726 56.571 55.803 0.071 0.000 0.896 125 Q CB 0.921 29.721 28.738 0.103 0.000 1.186 125 Q HN 0.482 nan 8.270 nan 0.000 0.392 126 R N 1.834 122.288 120.500 -0.078 0.000 2.404 126 R HA 0.310 4.607 4.340 -0.071 0.000 0.237 126 R C -0.300 175.999 176.300 -0.001 0.000 0.907 126 R CA -0.236 55.824 56.100 -0.067 0.000 1.063 126 R CB 0.321 30.465 30.300 -0.261 0.000 1.134 126 R HN 0.247 nan 8.270 nan 0.000 0.529 127 V N 2.518 122.428 119.914 -0.006 0.000 2.364 127 V HA 0.114 4.192 4.120 -0.071 0.000 0.272 127 V C -0.502 175.607 176.094 0.025 0.000 1.036 127 V CA -0.810 61.491 62.300 0.002 0.000 0.880 127 V CB 1.292 33.107 31.823 -0.015 0.000 0.991 127 V HN 0.101 nan 8.190 nan 0.000 0.460 128 D N 4.099 124.514 120.400 0.026 0.000 2.336 128 D HA 0.187 4.784 4.640 -0.071 0.000 0.249 128 D C -0.486 175.824 176.300 0.016 0.000 1.213 128 D CA -0.015 54.001 54.000 0.027 0.000 0.870 128 D CB 0.618 41.429 40.800 0.018 0.000 1.076 128 D HN 0.485 nan 8.370 nan 0.000 0.483 129 D N 1.927 122.336 120.400 0.015 0.000 2.228 129 D HA 0.237 4.835 4.640 -0.071 0.000 0.247 129 D C -0.054 176.253 176.300 0.013 0.000 0.995 129 D CA -0.612 53.399 54.000 0.017 0.000 0.903 129 D CB 2.070 42.878 40.800 0.014 0.000 1.205 129 D HN 0.071 nan 8.370 nan 0.000 0.459 130 V N 1.339 121.261 119.914 0.013 0.000 2.614 130 V HA 0.294 4.371 4.120 -0.071 0.000 0.291 130 V C 0.721 176.816 176.094 0.002 0.000 1.049 130 V CA -0.657 61.646 62.300 0.004 0.000 1.038 130 V CB 0.988 32.810 31.823 -0.001 0.000 0.980 130 V HN 0.695 nan 8.190 nan 0.000 0.481 131 A N 8.569 131.388 122.820 -0.001 0.000 2.546 131 A HA 0.379 4.656 4.320 -0.071 0.000 0.243 131 A C -2.037 175.545 177.584 -0.003 0.000 1.063 131 A CA -0.821 51.215 52.037 -0.001 0.000 0.757 131 A CB -0.500 18.498 19.000 -0.003 0.000 0.991 131 A HN 0.687 nan 8.150 nan 0.000 0.503 132 P HA 0.246 nan 4.420 nan 0.000 0.267 132 P C 1.098 178.395 177.300 -0.005 0.000 1.200 132 P CA 1.471 64.568 63.100 -0.004 0.000 0.772 132 P CB 0.697 32.395 31.700 -0.003 0.000 0.855 133 G N 1.212 110.007 108.800 -0.007 0.000 2.258 133 G HA2 -0.212 3.705 3.960 -0.071 0.000 0.233 133 G HA3 -0.212 3.705 3.960 -0.071 0.000 0.233 133 G C 0.239 175.134 174.900 -0.009 0.000 1.006 133 G CA 0.092 45.188 45.100 -0.007 0.000 0.620 133 G HN 0.648 nan 8.290 nan 0.000 0.511 134 T N 2.814 117.361 114.554 -0.011 0.000 2.908 134 T HA 0.424 4.732 4.350 -0.071 0.000 0.301 134 T C 0.247 174.935 174.700 -0.020 0.000 1.019 134 T CA 0.141 62.233 62.100 -0.014 0.000 1.152 134 T CB 1.264 70.123 68.868 -0.016 0.000 0.966 134 T HN 0.217 nan 8.240 nan 0.000 0.540 135 L N 3.964 125.178 121.223 -0.016 0.000 2.278 135 L HA 0.310 4.607 4.340 -0.071 0.000 0.287 135 L C 0.094 176.951 176.870 -0.022 0.000 1.072 135 L CA -0.181 54.649 54.840 -0.016 0.000 0.819 135 L CB -0.048 42.008 42.059 -0.005 0.000 1.176 135 L HN 0.831 nan 8.230 nan 0.000 0.435 136 c N 1.954 120.530 118.600 -0.040 0.000 2.493 136 c HA 0.519 5.046 4.570 -0.071 0.000 0.326 136 c C 0.145 174.212 174.090 -0.038 0.000 1.200 136 c CA -1.066 55.232 56.329 -0.053 0.000 1.739 136 c CB 1.860 44.306 42.510 -0.107 0.000 2.300 136 c HN 0.774 nan 8.230 nan 0.000 0.500 137 D N 0.756 121.151 120.400 -0.008 0.000 2.256 137 D HA 0.630 5.227 4.640 -0.071 0.000 0.240 137 D C -0.998 175.324 176.300 0.037 0.000 1.062 137 D CA -0.024 54.002 54.000 0.043 0.000 0.832 137 D CB 1.141 41.994 40.800 0.089 0.000 1.135 137 D HN 0.316 nan 8.370 nan 0.000 0.484 138 V N 2.511 122.454 119.914 0.048 0.000 2.540 138 V HA 0.860 4.937 4.120 -0.071 0.000 0.302 138 V C -0.003 176.139 176.094 0.080 0.000 1.035 138 V CA -0.808 61.530 62.300 0.063 0.000 0.873 138 V CB 1.211 33.071 31.823 0.062 0.000 0.992 138 V HN 0.746 nan 8.190 nan 0.000 0.428 139 A N 2.883 125.741 122.820 0.063 0.000 2.413 139 A HA 1.081 5.358 4.320 -0.071 0.000 0.307 139 A C -0.043 177.490 177.584 -0.085 0.000 1.087 139 A CA -0.148 51.874 52.037 -0.026 0.000 0.750 139 A CB 2.173 21.119 19.000 -0.089 0.000 1.296 139 A HN 1.693 nan 8.150 nan 0.000 0.423 140 G N -0.989 107.670 108.800 -0.235 0.000 2.355 140 G HA2 0.401 4.318 3.960 -0.071 0.000 0.296 140 G HA3 0.401 4.318 3.960 -0.071 0.000 0.296 140 G C -0.785 173.930 174.900 -0.309 0.000 1.507 140 G CA -0.616 44.361 45.100 -0.205 0.000 0.823 140 G HN 0.717 nan 8.290 nan 0.000 0.569 141 W N 1.390 122.599 121.300 -0.152 0.000 3.305 141 W HA 0.360 4.977 4.660 -0.071 0.000 0.392 141 W C 1.108 177.529 176.519 -0.163 0.000 1.121 141 W CA -0.060 57.105 57.345 -0.300 0.000 1.909 141 W CB 0.707 29.727 29.460 -0.733 0.000 1.065 141 W HN 0.792 nan 8.180 nan 0.000 0.714 142 G N 0.756 109.640 108.800 0.139 0.000 2.611 142 G HA2 0.259 4.176 3.960 -0.071 0.000 0.273 142 G HA3 0.259 4.176 3.960 -0.071 0.000 0.273 142 G C -0.319 174.623 174.900 0.071 0.000 1.305 142 G CA -0.665 44.520 45.100 0.141 0.000 1.010 142 G HN -0.136 nan 8.290 nan 0.000 0.509 143 I N -0.499 120.104 120.570 0.054 0.000 2.845 143 I HA -0.041 4.086 4.170 -0.071 0.000 0.296 143 I C 1.554 177.660 176.117 -0.017 0.000 1.216 143 I CA 0.538 61.848 61.300 0.017 0.000 1.438 143 I CB 1.571 39.573 38.000 0.004 0.000 1.342 143 I HN 0.257 nan 8.210 nan 0.000 0.577 144 V N 2.257 122.157 119.914 -0.024 0.000 3.660 144 V HA 0.381 4.458 4.120 -0.071 0.000 0.276 144 V C 0.035 176.091 176.094 -0.064 0.000 1.317 144 V CA 0.323 62.599 62.300 -0.040 0.000 1.097 144 V CB -1.075 30.735 31.823 -0.023 0.000 0.863 144 V HN 0.880 nan 8.190 nan 0.000 0.438 145 N N -1.663 116.992 118.700 -0.075 0.000 2.708 145 N HA 0.260 4.957 4.740 -0.071 0.000 0.257 145 N C 0.023 175.461 175.510 -0.120 0.000 1.373 145 N CA -0.503 52.492 53.050 -0.092 0.000 0.843 145 N CB 0.704 39.194 38.487 0.003 0.000 1.503 145 N HN 0.038 nan 8.380 nan 0.000 0.504 146 H N -0.433 118.645 119.070 0.014 0.000 2.489 146 H HA 0.216 4.730 4.556 -0.070 0.000 0.293 146 H C 0.956 176.293 175.328 0.014 0.000 1.066 146 H CA 1.625 57.682 56.048 0.014 0.000 1.305 146 H CB -0.116 29.653 29.762 0.011 0.000 1.386 146 H HN 0.740 nan 8.280 nan 0.000 0.551 150 R N 1.148 121.659 120.500 0.018 0.000 2.537 150 R HA 0.518 4.815 4.340 -0.071 0.000 0.280 150 R C -0.091 176.222 176.300 0.021 0.000 1.058 150 R CA -0.084 56.027 56.100 0.019 0.000 1.057 150 R CB 0.403 30.712 30.300 0.015 0.000 0.973 150 R HN 0.181 nan 8.270 nan 0.000 0.438 151 R N 4.821 125.338 120.500 0.028 0.000 2.514 151 R HA 0.423 4.720 4.340 -0.071 0.000 0.301 151 R C -2.133 174.187 176.300 0.034 0.000 0.962 151 R CA -1.921 54.203 56.100 0.039 0.000 0.882 151 R CB 1.384 31.715 30.300 0.051 0.000 1.143 151 R HN 0.580 nan 8.270 nan 0.000 0.452 152 P HA 0.145 nan 4.420 nan 0.000 0.281 152 P C -0.545 176.795 177.300 0.066 0.000 1.264 152 P CA -0.384 62.739 63.100 0.038 0.000 0.824 152 P CB 1.184 32.895 31.700 0.018 0.000 1.092 153 D N -0.282 120.146 120.400 0.046 0.000 2.277 153 D HA -0.032 4.566 4.640 -0.071 0.000 0.209 153 D C 0.376 176.727 176.300 0.085 0.000 0.970 153 D CA 0.463 54.488 54.000 0.042 0.000 0.874 153 D CB 0.226 41.036 40.800 0.017 0.000 0.982 153 D HN 0.402 nan 8.370 nan 0.000 0.504 154 S N -0.239 115.472 115.700 0.018 0.000 2.638 154 S HA 0.429 4.856 4.470 -0.071 0.000 0.298 154 S C -0.315 174.110 174.600 -0.292 0.000 1.111 154 S CA -1.074 57.022 58.200 -0.174 0.000 1.027 154 S CB 1.636 64.646 63.200 -0.316 0.000 1.064 154 S HN 0.156 nan 8.310 nan 0.000 0.525 155 L N 2.177 122.996 121.223 -0.674 0.000 2.499 155 L HA 0.272 4.569 4.340 -0.071 0.000 0.273 155 L C -0.107 176.509 176.870 -0.424 0.000 1.195 155 L CA 0.933 55.231 54.840 -0.903 0.000 0.882 155 L CB 0.077 41.596 42.059 -0.900 0.000 1.133 155 L HN 0.660 nan 8.230 nan 0.000 0.483 156 Q N 3.855 123.440 119.800 -0.358 0.000 2.359 156 Q HA 0.513 4.811 4.340 -0.071 0.000 0.275 156 Q C -1.165 174.816 176.000 -0.031 0.000 1.082 156 Q CA -0.647 55.083 55.803 -0.122 0.000 0.849 156 Q CB 2.246 30.914 28.738 -0.117 0.000 1.377 156 Q HN 0.922 nan 8.270 nan 0.000 0.452 157 H N -2.958 116.043 119.070 -0.115 0.000 3.017 157 H HA 0.835 5.349 4.556 -0.070 0.000 0.346 157 H C -1.624 173.677 175.328 -0.046 0.000 1.286 157 H CA -1.043 54.957 56.048 -0.081 0.000 1.120 157 H CB 1.666 31.385 29.762 -0.072 0.000 1.860 157 H HN 0.378 nan 8.280 nan 0.000 0.542 158 V N 2.300 122.131 119.914 -0.137 0.000 2.969 158 V HA 0.320 4.398 4.120 -0.071 0.000 0.304 158 V C -1.422 174.644 176.094 -0.046 0.000 1.192 158 V CA -0.898 61.300 62.300 -0.171 0.000 0.962 158 V CB 2.173 33.939 31.823 -0.096 0.000 1.045 158 V HN 0.835 nan 8.190 nan 0.000 0.428 159 L N 6.473 127.667 121.223 -0.047 0.000 2.265 159 L HA 0.583 4.880 4.340 -0.071 0.000 0.288 159 L C -1.062 175.797 176.870 -0.018 0.000 1.058 159 L CA -0.385 54.452 54.840 -0.006 0.000 0.809 159 L CB 1.228 43.289 42.059 0.003 0.000 1.179 159 L HN 0.581 nan 8.230 nan 0.000 0.429 160 L N 6.715 127.924 121.223 -0.024 0.000 2.386 160 L HA 0.552 4.849 4.340 -0.071 0.000 0.271 160 L C -2.342 174.508 176.870 -0.032 0.000 0.993 160 L CA -1.910 52.915 54.840 -0.024 0.000 0.819 160 L CB 2.467 44.510 42.059 -0.026 0.000 1.294 160 L HN 0.414 nan 8.230 nan 0.000 0.414 161 P HA 0.148 nan 4.420 nan 0.000 0.284 161 P C -0.442 176.846 177.300 -0.020 0.000 1.253 161 P CA -0.309 62.780 63.100 -0.018 0.000 0.800 161 P CB 1.535 33.230 31.700 -0.008 0.000 0.961 162 V N 4.268 124.166 119.914 -0.026 0.000 2.715 162 V HA 0.016 4.093 4.120 -0.071 0.000 0.299 162 V C 0.781 176.872 176.094 -0.006 0.000 1.054 162 V CA 0.097 62.385 62.300 -0.020 0.000 1.077 162 V CB 0.571 32.380 31.823 -0.023 0.000 0.972 162 V HN 0.438 nan 8.190 nan 0.000 0.484 163 L N 5.957 127.182 121.223 0.004 0.000 2.296 163 L HA 0.494 4.792 4.340 -0.071 0.000 0.286 163 L C 0.145 177.011 176.870 -0.006 0.000 1.023 163 L CA -0.354 54.481 54.840 -0.009 0.000 0.812 163 L CB 1.475 43.522 42.059 -0.020 0.000 1.223 163 L HN 0.816 nan 8.230 nan 0.000 0.421 164 D N 3.777 124.169 120.400 -0.013 0.000 2.423 164 D HA -0.070 4.527 4.640 -0.071 0.000 0.238 164 D C 0.705 177.002 176.300 -0.005 0.000 1.142 164 D CA -0.178 53.819 54.000 -0.005 0.000 0.884 164 D CB 0.911 41.708 40.800 -0.004 0.000 1.199 164 D HN 0.687 nan 8.370 nan 0.000 0.438 165 R N 1.576 122.080 120.500 0.007 0.000 2.105 165 R HA -0.186 4.111 4.340 -0.071 0.000 0.239 165 R C 2.210 178.517 176.300 0.012 0.000 1.135 165 R CA 1.770 57.878 56.100 0.013 0.000 0.967 165 R CB -0.425 29.885 30.300 0.017 0.000 0.861 165 R HN 0.668 nan 8.270 nan 0.000 0.442 166 A N -0.300 122.526 122.820 0.009 0.000 1.883 166 A HA -0.166 4.111 4.320 -0.071 0.000 0.217 166 A C 2.154 179.749 177.584 0.018 0.000 1.186 166 A CA 2.130 54.177 52.037 0.016 0.000 0.624 166 A CB -0.917 18.091 19.000 0.015 0.000 0.822 166 A HN 0.436 nan 8.150 nan 0.000 0.444 167 T N -1.232 113.316 114.554 -0.010 0.000 2.777 167 T HA -0.186 4.122 4.350 -0.071 0.000 0.266 167 T C 1.933 176.553 174.700 -0.133 0.000 1.040 167 T CA 1.363 63.437 62.100 -0.043 0.000 1.141 167 T CB -0.817 67.996 68.868 -0.091 0.000 0.868 167 T HN 0.580 nan 8.240 nan 0.000 0.444 168 c N 1.849 120.377 118.600 -0.121 0.000 2.425 168 c HA -0.002 4.525 4.570 -0.071 0.000 0.277 168 c C 1.541 175.670 174.090 0.065 0.000 1.280 168 c CA 0.325 56.602 56.329 -0.087 0.000 1.744 168 c CB -1.630 40.890 42.510 0.016 0.000 1.989 168 c HN 0.503 nan 8.230 nan 0.000 0.491 169 N N 0.472 119.215 118.700 0.072 0.000 3.178 169 N HA 0.041 4.738 4.740 -0.071 0.000 0.300 169 N C 0.983 176.559 175.510 0.110 0.000 1.242 169 N CA 0.300 53.409 53.050 0.097 0.000 1.192 169 N CB 0.044 38.567 38.487 0.060 0.000 1.463 169 N HN 0.429 nan 8.380 nan 0.000 0.539 170 T N -0.848 113.641 114.554 -0.108 0.000 8.501 170 T HA -0.374 3.934 4.350 -0.071 0.000 0.393 170 T C 0.764 175.256 174.700 -0.347 0.000 1.369 170 T CA 2.038 63.996 62.100 -0.237 0.000 2.452 170 T CB -0.598 68.082 68.868 -0.314 0.000 2.969 170 T HN 0.645 nan 8.240 nan 0.000 1.291 171 H N -1.625 117.392 119.070 -0.087 0.000 4.129 171 H HA 0.411 4.925 4.556 -0.069 0.000 0.183 171 H C 1.499 176.674 175.328 -0.255 0.000 1.373 171 H CA 0.302 56.232 56.048 -0.197 0.000 1.568 171 H CB 0.182 29.854 29.762 -0.149 0.000 1.594 171 H HN 0.216 nan 8.280 nan 0.000 0.439 172 H N 0.750 119.919 119.070 0.166 0.000 2.505 172 H HA 0.087 4.600 4.556 -0.071 0.000 0.286 172 H C -0.313 175.041 175.328 0.042 0.000 1.072 172 H CA -0.008 56.081 56.048 0.069 0.000 1.141 172 H CB -0.267 29.520 29.762 0.041 0.000 1.550 172 H HN 0.495 nan 8.280 nan 0.000 0.547 173 D N 1.246 121.724 120.400 0.130 0.000 3.350 173 D HA -0.204 4.393 4.640 -0.071 0.000 0.192 173 D C 1.542 177.881 176.300 0.064 0.000 1.258 173 D CA 1.520 55.566 54.000 0.076 0.000 0.762 173 D CB -0.995 39.833 40.800 0.046 0.000 0.888 173 D HN 0.758 nan 8.370 nan 0.000 0.415 174 G N 1.725 110.563 108.800 0.062 0.000 2.320 174 G HA2 -0.362 3.555 3.960 -0.071 0.000 0.242 174 G HA3 -0.362 3.555 3.960 -0.071 0.000 0.242 174 G C 1.384 176.299 174.900 0.024 0.000 1.033 174 G CA 0.961 46.083 45.100 0.037 0.000 0.620 174 G HN 1.460 nan 8.290 nan 0.000 0.517 175 A N 0.127 122.963 122.820 0.028 0.000 2.084 175 A HA 0.196 4.473 4.320 -0.071 0.000 0.221 175 A C 1.281 178.839 177.584 -0.042 0.000 1.161 175 A CA 1.562 53.590 52.037 -0.015 0.000 0.653 175 A CB -0.330 18.650 19.000 -0.033 0.000 0.802 175 A HN 0.796 nan 8.150 nan 0.000 0.457 176 I N 1.744 122.305 120.570 -0.015 0.000 2.291 176 I HA 0.130 4.257 4.170 -0.071 0.000 0.290 176 I C 0.967 177.075 176.117 -0.015 0.000 1.050 176 I CA 0.013 61.298 61.300 -0.024 0.000 1.245 176 I CB -0.154 37.847 38.000 0.003 0.000 1.405 176 I HN 0.250 nan 8.210 nan 0.000 0.478 177 T N 2.833 117.368 114.554 -0.033 0.000 2.766 177 T HA 0.096 4.403 4.350 -0.071 0.000 0.295 177 T C 1.275 175.965 174.700 -0.017 0.000 1.024 177 T CA -0.221 61.861 62.100 -0.031 0.000 1.018 177 T CB 0.851 69.684 68.868 -0.059 0.000 1.002 177 T HN 0.678 nan 8.240 nan 0.000 0.532 178 E N 0.808 120.998 120.200 -0.017 0.000 2.333 178 E HA -0.124 4.184 4.350 -0.071 0.000 0.198 178 E C 1.593 178.185 176.600 -0.013 0.000 1.007 178 E CA 0.590 56.983 56.400 -0.013 0.000 0.845 178 E CB -0.183 29.506 29.700 -0.018 0.000 0.766 178 E HN 0.677 nan 8.360 nan 0.000 0.507 179 R N 0.983 121.472 120.500 -0.018 0.000 2.552 179 R HA 0.324 4.621 4.340 -0.071 0.000 0.314 179 R C -0.074 176.265 176.300 0.066 0.000 1.041 179 R CA -0.068 56.036 56.100 0.007 0.000 1.076 179 R CB 0.131 30.404 30.300 -0.044 0.000 1.290 179 R HN 0.117 nan 8.270 nan 0.000 0.563 180 L N 1.818 123.061 121.223 0.033 0.000 2.341 180 L HA 0.654 4.951 4.340 -0.071 0.000 0.267 180 L C -0.190 176.712 176.870 0.054 0.000 1.009 180 L CA -1.305 53.557 54.840 0.037 0.000 0.819 180 L CB 2.217 44.266 42.059 -0.017 0.000 1.323 180 L HN 0.075 nan 8.230 nan 0.000 0.425 181 M N 0.284 119.939 119.600 0.091 0.000 2.575 181 M HA 0.738 5.175 4.480 -0.071 0.000 0.284 181 M C -1.728 174.678 176.300 0.177 0.000 1.253 181 M CA -0.498 54.869 55.300 0.112 0.000 0.861 181 M CB 2.325 34.992 32.600 0.111 0.000 1.733 181 M HN 0.509 nan 8.290 nan 0.000 0.462 182 c N 1.184 119.879 118.600 0.158 0.000 2.719 182 c HA 1.048 5.575 4.570 -0.071 0.000 0.327 182 c C -0.150 174.053 174.090 0.190 0.000 1.238 182 c CA -0.347 56.106 56.329 0.208 0.000 1.727 182 c CB 1.670 44.257 42.510 0.129 0.000 2.256 182 c HN 1.037 nan 8.230 nan 0.000 0.489 183 A N 0.389 123.355 122.820 0.244 0.000 2.515 183 A HA 0.679 4.956 4.320 -0.071 0.000 0.298 183 A C -0.870 176.789 177.584 0.125 0.000 1.059 183 A CA -0.468 51.646 52.037 0.129 0.000 0.698 183 A CB 0.640 19.674 19.000 0.058 0.000 1.289 183 A HN 0.861 nan 8.150 nan 0.000 0.404 184 E N 0.920 121.156 120.200 0.060 0.000 2.413 184 E HA 0.236 4.543 4.350 -0.071 0.000 0.263 184 E C 0.104 176.745 176.600 0.068 0.000 1.015 184 E CA 0.733 57.161 56.400 0.047 0.000 0.916 184 E CB 0.439 30.153 29.700 0.022 0.000 0.947 184 E HN 0.635 nan 8.360 nan 0.000 0.440 185 S N 1.479 117.218 115.700 0.066 0.000 2.668 185 S HA 0.077 4.504 4.470 -0.071 0.000 0.244 185 S C -0.217 174.417 174.600 0.057 0.000 1.140 185 S CA -0.853 57.389 58.200 0.070 0.000 1.134 185 S CB -0.198 63.053 63.200 0.086 0.000 0.954 185 S HN 0.384 nan 8.310 nan 0.000 0.490 186 N N 2.463 121.190 118.700 0.045 0.000 2.555 186 N HA 0.305 5.002 4.740 -0.071 0.000 0.244 186 N C 0.795 176.328 175.510 0.038 0.000 1.114 186 N CA -0.132 52.943 53.050 0.041 0.000 0.963 186 N CB -0.442 38.065 38.487 0.033 0.000 1.276 186 N HN 0.467 nan 8.380 nan 0.000 0.510 187 R N 0.184 120.715 120.500 0.051 0.000 3.953 187 R HA -0.224 4.074 4.340 -0.071 0.000 0.448 187 R C -0.488 175.830 176.300 0.030 0.000 1.016 187 R CA 1.167 57.297 56.100 0.051 0.000 1.398 187 R CB -0.895 29.430 30.300 0.041 0.000 2.021 187 R HN 0.575 nan 8.270 nan 0.000 0.538 188 R N 0.709 121.224 120.500 0.025 0.000 2.437 188 R HA 0.413 4.710 4.340 -0.071 0.000 0.310 188 R C -0.898 175.418 176.300 0.027 0.000 0.955 188 R CA -0.680 55.426 56.100 0.010 0.000 0.851 188 R CB 1.900 32.201 30.300 0.002 0.000 1.161 188 R HN 0.004 nan 8.270 nan 0.000 0.446 189 D N 0.198 120.613 120.400 0.024 0.000 2.764 189 D HA 0.121 4.719 4.640 -0.071 0.000 0.293 189 D C -1.141 175.191 176.300 0.053 0.000 1.287 189 D CA -0.303 53.730 54.000 0.056 0.000 0.768 189 D CB 1.504 42.334 40.800 0.050 0.000 1.288 189 D HN 0.393 nan 8.370 nan 0.000 0.426 190 S N -0.493 115.262 115.700 0.092 0.000 2.687 190 S HA 0.816 5.244 4.470 -0.071 0.000 0.283 190 S C -0.045 174.577 174.600 0.036 0.000 1.170 190 S CA -0.510 57.739 58.200 0.082 0.000 1.008 190 S CB 1.635 64.925 63.200 0.150 0.000 1.026 190 S HN 0.701 nan 8.310 nan 0.000 0.541 191 c N 0.194 118.810 118.600 0.028 0.000 3.214 191 c HA 0.530 5.058 4.570 -0.071 0.000 0.378 191 c C -1.075 173.031 174.090 0.027 0.000 2.231 191 c CA -0.837 55.498 56.329 0.009 0.000 1.192 191 c CB 0.554 43.051 42.510 -0.022 0.000 2.621 191 c HN 1.037 nan 8.230 nan 0.000 0.433 192 K N 0.855 121.268 120.400 0.023 0.000 2.472 192 K HA 0.377 4.655 4.320 -0.071 0.000 0.280 192 K C 0.912 177.559 176.600 0.078 0.000 1.028 192 K CA 1.466 57.777 56.287 0.039 0.000 1.045 192 K CB 0.011 32.531 32.500 0.032 0.000 0.902 192 K HN 1.229 nan 8.250 nan 0.000 0.478 193 G N 2.886 111.745 108.800 0.098 0.000 2.194 193 G HA2 -0.215 3.702 3.960 -0.071 0.000 0.236 193 G HA3 -0.215 3.702 3.960 -0.071 0.000 0.236 193 G C 0.394 175.448 174.900 0.258 0.000 0.987 193 G CA 0.113 45.322 45.100 0.182 0.000 0.635 193 G HN 0.703 nan 8.290 nan 0.000 0.520 194 D N 0.873 121.372 120.400 0.166 0.000 2.354 194 D HA 0.192 4.790 4.640 -0.071 0.000 0.209 194 D C 1.266 177.651 176.300 0.141 0.000 1.015 194 D CA 0.642 54.743 54.000 0.167 0.000 0.867 194 D CB 0.207 41.075 40.800 0.114 0.000 0.933 194 D HN 0.380 nan 8.370 nan 0.000 0.520 195 S N -0.382 115.377 115.700 0.098 0.000 2.552 195 S HA 0.331 4.758 4.470 -0.071 0.000 0.289 195 S C 1.550 176.203 174.600 0.088 0.000 1.304 195 S CA 0.642 58.880 58.200 0.064 0.000 1.063 195 S CB 1.125 64.346 63.200 0.035 0.000 0.848 195 S HN 0.444 nan 8.310 nan 0.000 0.499 196 G N 1.917 110.766 108.800 0.082 0.000 2.217 196 G HA2 -0.168 3.750 3.960 -0.071 0.000 0.246 196 G HA3 -0.168 3.750 3.960 -0.071 0.000 0.246 196 G C 0.397 175.375 174.900 0.131 0.000 0.990 196 G CA -0.134 45.022 45.100 0.093 0.000 0.627 196 G HN 1.118 nan 8.290 nan 0.000 0.522 197 G N 0.508 109.403 108.800 0.159 0.000 2.588 197 G HA2 0.667 4.585 3.960 -0.071 0.000 0.281 197 G HA3 0.667 4.585 3.960 -0.071 0.000 0.281 197 G C -2.426 172.582 174.900 0.180 0.000 1.236 197 G CA -0.488 44.722 45.100 0.185 0.000 0.969 197 G HN 0.332 nan 8.290 nan 0.000 0.504 198 P HA 0.332 nan 4.420 nan 0.000 0.298 198 P C -1.103 176.262 177.300 0.108 0.000 1.314 198 P CA -0.592 62.596 63.100 0.146 0.000 0.854 198 P CB 2.074 33.879 31.700 0.174 0.000 1.019 199 L N 4.748 126.000 121.223 0.049 0.000 2.295 199 L HA 0.404 4.701 4.340 -0.071 0.000 0.281 199 L C -1.118 175.720 176.870 -0.053 0.000 1.018 199 L CA -0.609 54.186 54.840 -0.075 0.000 0.841 199 L CB 1.064 42.955 42.059 -0.279 0.000 1.218 199 L HN 0.042 nan 8.230 nan 0.000 0.424 200 V N 4.389 124.281 119.914 -0.037 0.000 2.398 200 V HA 0.443 4.521 4.120 -0.071 0.000 0.286 200 V C -0.426 175.648 176.094 -0.033 0.000 1.026 200 V CA -0.423 61.851 62.300 -0.042 0.000 0.868 200 V CB 1.251 33.052 31.823 -0.036 0.000 0.982 200 V HN 0.878 nan 8.190 nan 0.000 0.443 201 c N 4.145 122.725 118.600 -0.033 0.000 2.340 201 c HA 0.894 5.421 4.570 -0.071 0.000 0.323 201 c C 0.903 174.982 174.090 -0.018 0.000 1.260 201 c CA -0.326 55.988 56.329 -0.025 0.000 1.464 201 c CB 0.179 42.672 42.510 -0.029 0.000 2.156 201 c HN 1.417 nan 8.230 nan 0.000 0.476 208 V N 1.139 121.023 119.914 -0.049 0.000 2.656 208 V HA 0.799 4.876 4.120 -0.071 0.000 0.307 208 V C -0.470 175.600 176.094 -0.039 0.000 1.051 208 V CA -1.180 61.090 62.300 -0.049 0.000 0.893 208 V CB 1.857 33.660 31.823 -0.033 0.000 0.999 208 V HN 0.353 nan 8.190 nan 0.000 0.426 209 L N 5.843 127.051 121.223 -0.025 0.000 2.534 209 L HA 0.374 4.671 4.340 -0.071 0.000 0.271 209 L C 1.004 177.920 176.870 0.076 0.000 1.178 209 L CA 1.093 55.939 54.840 0.010 0.000 0.907 209 L CB 0.429 42.519 42.059 0.052 0.000 1.164 209 L HN 0.844 nan 8.230 nan 0.000 0.482 210 E N 3.488 123.716 120.200 0.046 0.000 2.306 210 E HA 0.324 4.632 4.350 -0.071 0.000 0.201 210 E C 0.453 177.105 176.600 0.087 0.000 0.874 210 E CA 0.696 57.135 56.400 0.064 0.000 0.972 210 E CB 0.735 30.448 29.700 0.021 0.000 0.957 210 E HN 0.733 nan 8.360 nan 0.000 0.492 211 G N 0.246 109.090 108.800 0.072 0.000 2.733 211 G HA2 0.531 4.448 3.960 -0.071 0.000 0.288 211 G HA3 0.531 4.448 3.960 -0.071 0.000 0.288 211 G C -1.321 173.673 174.900 0.157 0.000 1.373 211 G CA -0.401 44.781 45.100 0.136 0.000 0.895 211 G HN -0.075 nan 8.290 nan 0.000 0.479 212 V N 0.521 120.550 119.914 0.191 0.000 2.531 212 V HA 0.318 4.395 4.120 -0.071 0.000 0.301 212 V C 0.206 176.407 176.094 0.178 0.000 1.034 212 V CA -0.716 61.680 62.300 0.161 0.000 0.865 212 V CB 1.670 33.540 31.823 0.077 0.000 0.995 212 V HN 0.633 nan 8.190 nan 0.000 0.424 213 V N 3.974 124.008 119.914 0.199 0.000 2.539 213 V HA 0.007 4.084 4.120 -0.071 0.000 0.300 213 V C 1.012 177.078 176.094 -0.048 0.000 1.019 213 V CA 0.792 63.116 62.300 0.040 0.000 1.160 213 V CB 0.728 32.608 31.823 0.096 0.000 0.901 213 V HN 0.980 nan 8.190 nan 0.000 0.481 214 T N 4.847 119.303 114.554 -0.164 0.000 2.899 214 T HA 0.276 4.583 4.350 -0.071 0.000 0.295 214 T C 0.551 175.192 174.700 -0.098 0.000 1.033 214 T CA -0.275 61.751 62.100 -0.124 0.000 1.084 214 T CB 0.649 69.409 68.868 -0.180 0.000 0.979 214 T HN 0.859 nan 8.240 nan 0.000 0.532 215 S N 0.820 116.486 115.700 -0.058 0.000 2.686 215 S HA 0.787 5.215 4.470 -0.071 0.000 0.270 215 S C 0.331 174.869 174.600 -0.103 0.000 1.194 215 S CA -0.135 58.037 58.200 -0.047 0.000 0.990 215 S CB 1.100 64.309 63.200 0.016 0.000 1.029 215 S HN 1.277 nan 8.310 nan 0.000 0.560 216 G N 0.285 109.024 108.800 -0.102 0.000 2.931 216 G HA2 0.068 3.985 3.960 -0.071 0.000 0.675 216 G HA3 0.068 3.985 3.960 -0.071 0.000 0.675 216 G C -0.565 174.290 174.900 -0.075 0.000 1.339 216 G CA -0.790 44.238 45.100 -0.120 0.000 0.866 216 G HN 0.655 nan 8.290 nan 0.000 0.616 217 S N 0.512 116.176 115.700 -0.060 0.000 2.498 217 S HA 0.636 5.063 4.470 -0.071 0.000 0.281 217 S C 0.653 175.243 174.600 -0.016 0.000 1.265 217 S CA 0.540 58.723 58.200 -0.029 0.000 1.071 217 S CB -0.004 63.183 63.200 -0.021 0.000 0.894 217 S HN 1.138 nan 8.310 nan 0.000 0.491 218 R N 2.160 122.661 120.500 0.001 0.000 2.594 218 R HA 0.572 4.870 4.340 -0.071 0.000 0.265 218 R C -1.305 175.020 176.300 0.041 0.000 1.070 218 R CA -0.928 55.190 56.100 0.030 0.000 0.909 218 R CB 0.652 30.973 30.300 0.035 0.000 1.243 218 R HN 0.368 nan 8.270 nan 0.000 0.455 219 V N 1.652 121.601 119.914 0.059 0.000 3.096 219 V HA 0.260 4.337 4.120 -0.071 0.000 0.306 219 V C -0.433 175.708 176.094 0.078 0.000 1.088 219 V CA 0.014 62.359 62.300 0.076 0.000 1.129 219 V CB 0.827 32.697 31.823 0.078 0.000 1.014 219 V HN 0.902 nan 8.190 nan 0.000 0.486 220 c N 3.907 122.563 118.600 0.092 0.000 2.456 220 c HA 0.765 5.292 4.570 -0.071 0.000 0.325 220 c C 1.061 175.218 174.090 0.111 0.000 1.217 220 c CA -0.085 56.277 56.329 0.055 0.000 1.687 220 c CB 0.287 42.777 42.510 -0.033 0.000 2.270 220 c HN 1.444 nan 8.230 nan 0.000 0.499 221 G N 2.749 111.600 108.800 0.084 0.000 2.143 221 G HA2 -0.220 3.697 3.960 -0.071 0.000 0.248 221 G HA3 -0.220 3.697 3.960 -0.071 0.000 0.248 221 G C -0.249 174.715 174.900 0.107 0.000 0.991 221 G CA 0.292 45.452 45.100 0.100 0.000 0.689 221 G HN 0.778 nan 8.290 nan 0.000 0.522 222 N N 0.766 119.521 118.700 0.092 0.000 2.439 222 N HA 0.255 4.953 4.740 -0.071 0.000 0.249 222 N C 1.441 176.984 175.510 0.055 0.000 1.003 222 N CA -0.871 52.218 53.050 0.064 0.000 0.942 222 N CB 0.385 38.903 38.487 0.052 0.000 1.115 222 N HN 0.430 nan 8.380 nan 0.000 0.505 223 R N 3.139 123.669 120.500 0.051 0.000 4.219 223 R HA -0.030 4.268 4.340 -0.071 0.000 0.203 223 R C -0.547 175.808 176.300 0.092 0.000 2.173 223 R CA -0.103 56.033 56.100 0.061 0.000 1.776 223 R CB -0.740 29.593 30.300 0.054 0.000 1.150 223 R HN 0.283 nan 8.270 nan 0.000 0.637 224 K N 1.540 121.927 120.400 -0.022 0.000 3.072 224 K HA -0.125 4.153 4.320 -0.071 0.000 0.240 224 K C -2.039 174.549 176.600 -0.020 0.000 1.210 224 K CA 0.359 56.538 56.287 -0.180 0.000 1.234 224 K CB -0.750 31.721 32.500 -0.047 0.000 1.244 224 K HN 0.409 nan 8.250 nan 0.000 0.500 225 P HA -0.042 nan 4.420 nan 0.000 0.270 225 P C 0.420 177.881 177.300 0.268 0.000 1.223 225 P CA -0.071 63.117 63.100 0.145 0.000 0.785 225 P CB 0.585 32.335 31.700 0.083 0.000 0.923 226 G N 1.425 110.331 108.800 0.177 0.000 2.406 226 G HA2 0.405 4.322 3.960 -0.071 0.000 0.251 226 G HA3 0.405 4.322 3.960 -0.071 0.000 0.251 226 G C -0.455 174.404 174.900 -0.068 0.000 1.271 226 G CA -0.413 44.719 45.100 0.054 0.000 0.859 226 G HN 0.377 nan 8.290 nan 0.000 0.540 227 I N 1.436 121.794 120.570 -0.353 0.000 2.377 227 I HA 0.351 4.478 4.170 -0.071 0.000 0.293 227 I C -0.897 174.835 176.117 -0.642 0.000 0.987 227 I CA -0.653 60.445 61.300 -0.337 0.000 1.185 227 I CB 1.482 39.299 38.000 -0.305 0.000 1.341 227 I HN 0.359 nan 8.210 nan 0.000 0.455 228 Y N 2.654 122.948 120.300 -0.009 0.000 2.462 228 Y HA 0.365 4.875 4.550 -0.067 0.000 0.346 228 Y C 0.314 176.220 175.900 0.011 0.000 0.976 228 Y CA -0.971 57.133 58.100 0.006 0.000 1.044 228 Y CB 2.005 40.479 38.460 0.022 0.000 1.230 228 Y HN 0.361 nan 8.280 nan 0.000 0.455 229 T N 3.855 118.475 114.554 0.109 0.000 2.761 229 T HA 0.275 4.582 4.350 -0.071 0.000 0.296 229 T C 0.138 174.938 174.700 0.167 0.000 0.934 229 T CA -0.659 61.500 62.100 0.099 0.000 1.091 229 T CB -0.043 68.830 68.868 0.009 0.000 0.896 229 T HN 0.344 nan 8.240 nan 0.000 0.515 230 R N 2.597 123.215 120.500 0.197 0.000 2.351 230 R HA 0.129 4.426 4.340 -0.071 0.000 0.318 230 R C 1.705 178.170 176.300 0.275 0.000 1.055 230 R CA -0.282 55.934 56.100 0.192 0.000 0.968 230 R CB 0.437 30.819 30.300 0.138 0.000 0.974 230 R HN 0.603 nan 8.270 nan 0.000 0.439 231 V N 0.959 121.014 119.914 0.235 0.000 2.809 231 V HA -0.107 3.970 4.120 -0.071 0.000 0.256 231 V C 1.911 178.201 176.094 0.325 0.000 1.080 231 V CA 1.702 64.166 62.300 0.272 0.000 1.102 231 V CB -0.377 31.552 31.823 0.177 0.000 0.705 231 V HN 0.772 nan 8.190 nan 0.000 0.475 232 A N 1.723 124.696 122.820 0.255 0.000 1.972 232 A HA -0.119 4.159 4.320 -0.071 0.000 0.219 232 A C 2.401 180.079 177.584 0.157 0.000 1.169 232 A CA 2.114 54.281 52.037 0.217 0.000 0.635 232 A CB -0.911 18.168 19.000 0.132 0.000 0.810 232 A HN 0.796 nan 8.150 nan 0.000 0.446 233 S N -1.758 113.992 115.700 0.084 0.000 2.515 233 S HA -0.028 4.399 4.470 -0.071 0.000 0.231 233 S C 0.778 175.231 174.600 -0.245 0.000 0.987 233 S CA 0.733 58.860 58.200 -0.121 0.000 0.936 233 S CB -0.473 62.559 63.200 -0.281 0.000 0.766 233 S HN 0.657 nan 8.310 nan 0.000 0.528 234 Y N 0.511 120.915 120.300 0.173 0.000 2.612 234 Y HA 0.596 5.100 4.550 -0.077 0.000 0.250 234 Y C 2.006 178.060 175.900 0.257 0.000 1.175 234 Y CA -0.534 57.713 58.100 0.245 0.000 1.205 234 Y CB -0.369 38.252 38.460 0.269 0.000 1.201 234 Y HN 0.250 nan 8.280 nan 0.000 0.532 235 A N 0.791 123.836 122.820 0.375 0.000 1.892 235 A HA -0.222 4.056 4.320 -0.071 0.000 0.218 235 A C 2.438 180.220 177.584 0.331 0.000 1.188 235 A CA 2.251 54.580 52.037 0.487 0.000 0.631 235 A CB -0.969 18.309 19.000 0.463 0.000 0.822 235 A HN 0.428 nan 8.150 nan 0.000 0.447 236 A N -1.601 121.363 122.820 0.241 0.000 1.877 236 A HA -0.174 4.103 4.320 -0.071 0.000 0.216 236 A C 2.001 179.682 177.584 0.162 0.000 1.186 236 A CA 1.762 53.902 52.037 0.171 0.000 0.620 236 A CB -0.986 18.098 19.000 0.140 0.000 0.822 236 A HN 0.913 nan 8.150 nan 0.000 0.443 237 W N 0.809 122.162 121.300 0.087 0.000 2.355 237 W HA -0.181 4.435 4.660 -0.072 0.000 0.309 237 W C 1.817 178.313 176.519 -0.038 0.000 1.206 237 W CA 1.868 59.237 57.345 0.039 0.000 1.284 237 W CB -0.492 29.051 29.460 0.138 0.000 1.145 237 W HN 0.308 nan 8.180 nan 0.000 0.502 238 I N 0.631 121.001 120.570 -0.334 0.000 2.163 238 I HA -0.360 3.767 4.170 -0.071 0.000 0.243 238 I C 2.205 178.021 176.117 -0.502 0.000 1.085 238 I CA 1.993 62.884 61.300 -0.683 0.000 1.347 238 I CB -0.796 36.817 38.000 -0.645 0.000 1.044 238 I HN -0.070 nan 8.210 nan 0.000 0.408 239 D N 0.603 120.909 120.400 -0.158 0.000 2.123 239 D HA -0.165 4.432 4.640 -0.071 0.000 0.196 239 D C 2.397 178.585 176.300 -0.187 0.000 0.992 239 D CA 1.918 55.876 54.000 -0.070 0.000 0.833 239 D CB -0.203 40.635 40.800 0.063 0.000 0.954 239 D HN 0.390 nan 8.370 nan 0.000 0.455 240 S N -0.191 115.380 115.700 -0.216 0.000 2.399 240 S HA -0.104 4.324 4.470 -0.071 0.000 0.231 240 S C 2.178 176.593 174.600 -0.308 0.000 1.022 240 S CA 0.906 58.985 58.200 -0.201 0.000 0.983 240 S CB -0.509 62.618 63.200 -0.123 0.000 0.803 240 S HN 0.096 nan 8.310 nan 0.000 0.480 241 V N 1.020 120.605 119.914 -0.548 0.000 2.591 241 V HA 0.079 4.156 4.120 -0.071 0.000 0.249 241 V C 2.317 177.983 176.094 -0.713 0.000 1.053 241 V CA 1.097 63.014 62.300 -0.638 0.000 1.068 241 V CB -0.668 30.582 31.823 -0.956 0.000 0.689 241 V HN 0.366 nan 8.190 nan 0.000 0.462 242 L N -0.032 120.753 121.223 -0.730 0.000 2.478 242 L HA 0.258 4.555 4.340 -0.071 0.000 0.223 242 L C 1.430 178.155 176.870 -0.243 0.000 1.140 242 L CA 0.828 55.271 54.840 -0.662 0.000 0.842 242 L CB -0.781 40.967 42.059 -0.519 0.000 0.953 242 L HN 0.302 nan 8.230 nan 0.000 0.452 243 A N 0.000 122.712 122.820 -0.180 0.000 2.254 243 A HA 0.000 4.277 4.320 -0.071 0.000 0.244 243 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 243 A CB 0.000 18.961 19.000 -0.065 0.000 0.831 243 A HN 0.000 nan 8.150 nan 0.000 0.486