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 2d3w_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLSIKDLHVS VEDKAILRGL SLDVHPGEVH AIMGPNGSGK STLSATLAGR DATA SEQUENCE EDYEVTGGTV EFKGKDLLAL SPEDRAGEGI FMAFQYPVEI PGVSNQFFLQ DATA SEQUENCE TALNAVRSYR GQETLDRFDF QDLMEEKIAL LKMPEDLLTR SVNVGFSGGE DATA SEQUENCE KKRNDILQMA VLEPELCILD ESDXGLDIDA LKVVADGVNS LRDGKRSFII DATA SEQUENCE VTHYQRILDY IKPDYVHVLY QGRIVKSGDF TLVKQLEEQG YGWL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.244 176.300 -0.094 0.000 1.140 1 M CA 0.000 55.202 55.300 -0.163 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.059 0.000 1.302 2 L N 1.537 122.712 121.223 -0.080 0.000 2.329 2 L HA 0.788 5.129 4.340 0.002 0.000 0.279 2 L C -1.141 175.659 176.870 -0.117 0.000 1.014 2 L CA 0.038 54.881 54.840 0.006 0.000 0.814 2 L CB 1.998 44.063 42.059 0.011 0.000 1.257 2 L HN 0.262 nan 8.230 nan 0.000 0.424 3 S N 5.555 121.221 115.700 -0.058 0.000 2.776 3 S HA 0.680 5.152 4.470 0.002 0.000 0.284 3 S C -0.972 173.605 174.600 -0.037 0.000 1.160 3 S CA -0.513 57.647 58.200 -0.066 0.000 1.051 3 S CB 0.301 63.469 63.200 -0.052 0.000 1.037 3 S HN 0.532 nan 8.310 nan 0.000 0.485 4 I N 4.281 124.821 120.570 -0.051 0.000 2.377 4 I HA 0.529 4.701 4.170 0.002 0.000 0.293 4 I C -0.318 175.778 176.117 -0.036 0.000 0.987 4 I CA -0.610 60.664 61.300 -0.043 0.000 1.185 4 I CB 1.800 39.761 38.000 -0.065 0.000 1.341 4 I HN 0.387 nan 8.210 nan 0.000 0.455 5 K N 4.413 124.801 120.400 -0.021 0.000 2.541 5 K HA 0.358 4.679 4.320 0.002 0.000 0.250 5 K C -1.166 175.433 176.600 -0.002 0.000 0.950 5 K CA -0.792 55.489 56.287 -0.011 0.000 0.805 5 K CB 1.601 34.102 32.500 0.002 0.000 1.166 5 K HN 0.568 nan 8.250 nan 0.000 0.430 6 D N 1.179 121.569 120.400 -0.016 0.000 2.708 6 D HA -0.210 4.431 4.640 0.002 0.000 0.236 6 D C -0.636 175.644 176.300 -0.032 0.000 1.146 6 D CA 0.419 54.413 54.000 -0.010 0.000 0.662 6 D CB -0.836 40.014 40.800 0.083 0.000 1.059 6 D HN 0.190 nan 8.370 nan 0.000 0.428 7 L N 1.638 122.796 121.223 -0.107 0.000 2.462 7 L HA 0.216 4.557 4.340 0.002 0.000 0.272 7 L C -0.157 176.569 176.870 -0.239 0.000 1.166 7 L CA 0.424 55.207 54.840 -0.094 0.000 0.880 7 L CB 0.337 42.350 42.059 -0.077 0.000 1.142 7 L HN 0.183 nan 8.230 nan 0.000 0.473 8 H N 5.175 124.236 119.070 -0.014 0.000 2.800 8 H HA 0.492 5.049 4.556 0.002 0.000 0.322 8 H C -1.023 174.294 175.328 -0.018 0.000 0.979 8 H CA -0.509 55.528 56.048 -0.018 0.000 1.277 8 H CB 1.573 31.328 29.762 -0.013 0.000 1.484 8 H HN 0.403 nan 8.280 nan 0.000 0.512 9 V N 2.393 122.332 119.914 0.042 0.000 2.769 9 V HA 0.393 4.514 4.120 0.002 0.000 0.312 9 V C 0.056 176.135 176.094 -0.025 0.000 1.061 9 V CA -0.629 61.680 62.300 0.015 0.000 0.931 9 V CB 2.258 34.072 31.823 -0.014 0.000 1.010 9 V HN 0.679 nan 8.190 nan 0.000 0.433 10 S N 1.861 117.551 115.700 -0.017 0.000 2.526 10 S HA 0.771 5.243 4.470 0.002 0.000 0.293 10 S C -0.872 173.691 174.600 -0.061 0.000 1.092 10 S CA -0.596 57.578 58.200 -0.043 0.000 0.980 10 S CB 2.014 65.212 63.200 -0.003 0.000 1.048 10 S HN 0.471 nan 8.310 nan 0.000 0.483 11 V N 2.847 122.691 119.914 -0.116 0.000 2.483 11 V HA 0.502 4.623 4.120 0.002 0.000 0.297 11 V C 0.164 176.241 176.094 -0.029 0.000 1.027 11 V CA -0.612 61.628 62.300 -0.099 0.000 0.855 11 V CB 1.320 32.956 31.823 -0.312 0.000 0.995 11 V HN 1.009 nan 8.190 nan 0.000 0.424 12 E N 3.607 123.822 120.200 0.026 0.000 2.320 12 E HA -0.226 4.126 4.350 0.002 0.000 0.234 12 E C 0.339 176.940 176.600 0.002 0.000 1.183 12 E CA 0.914 57.325 56.400 0.018 0.000 0.713 12 E CB -0.819 28.888 29.700 0.011 0.000 1.226 12 E HN 1.045 nan 8.360 nan 0.000 0.382 13 D N -2.239 118.164 120.400 0.005 0.000 3.077 13 D HA -0.215 4.426 4.640 0.002 0.000 0.217 13 D C -0.029 176.264 176.300 -0.011 0.000 1.162 13 D CA 1.784 55.783 54.000 -0.001 0.000 0.943 13 D CB -0.657 40.143 40.800 0.000 0.000 1.122 13 D HN 0.243 nan 8.370 nan 0.000 0.413 14 K N 0.022 120.407 120.400 -0.024 0.000 2.221 14 K HA 0.766 5.087 4.320 0.002 0.000 0.258 14 K C -0.406 176.166 176.600 -0.046 0.000 0.944 14 K CA -0.394 55.873 56.287 -0.033 0.000 0.823 14 K CB 1.721 34.197 32.500 -0.040 0.000 1.113 14 K HN 0.089 nan 8.250 nan 0.000 0.431 15 A N 4.802 127.602 122.820 -0.035 0.000 2.491 15 A HA 0.204 4.525 4.320 0.002 0.000 0.261 15 A C 0.482 178.027 177.584 -0.065 0.000 1.101 15 A CA 0.127 52.145 52.037 -0.032 0.000 0.772 15 A CB -0.242 18.756 19.000 -0.004 0.000 1.043 15 A HN 0.679 nan 8.150 nan 0.000 0.501 16 I N 2.003 122.520 120.570 -0.088 0.000 3.345 16 I HA 0.149 4.320 4.170 0.002 0.000 0.258 16 I C 0.573 176.621 176.117 -0.115 0.000 1.134 16 I CA 0.757 61.982 61.300 -0.126 0.000 1.457 16 I CB -0.991 36.897 38.000 -0.187 0.000 1.425 16 I HN 0.470 nan 8.210 nan 0.000 0.461 17 L N 3.999 125.159 121.223 -0.105 0.000 2.264 17 L HA 0.356 4.698 4.340 0.002 0.000 0.289 17 L C 0.238 177.036 176.870 -0.120 0.000 1.044 17 L CA -0.350 54.421 54.840 -0.115 0.000 0.807 17 L CB 0.735 42.726 42.059 -0.112 0.000 1.192 17 L HN 0.245 nan 8.230 nan 0.000 0.425 18 R N 3.096 123.496 120.500 -0.166 0.000 3.026 18 R HA 0.380 4.721 4.340 0.002 0.000 0.317 18 R C 0.160 176.154 176.300 -0.511 0.000 1.278 18 R CA -0.183 55.802 56.100 -0.191 0.000 1.407 18 R CB 0.601 30.905 30.300 0.008 0.000 1.368 18 R HN 0.851 nan 8.270 nan 0.000 0.612 19 G N 1.169 109.364 108.800 -1.008 0.000 2.392 19 G HA2 -0.207 3.754 3.960 0.002 0.000 0.215 19 G HA3 -0.207 3.754 3.960 0.002 0.000 0.215 19 G C -0.405 174.331 174.900 -0.274 0.000 1.097 19 G CA -0.375 44.311 45.100 -0.690 0.000 0.840 19 G HN 0.482 nan 8.290 nan 0.000 0.492 20 L N 0.567 121.650 121.223 -0.234 0.000 2.417 20 L HA 0.727 5.068 4.340 0.002 0.000 0.268 20 L C 0.208 177.021 176.870 -0.094 0.000 1.158 20 L CA -0.195 54.568 54.840 -0.128 0.000 0.819 20 L CB 1.175 43.165 42.059 -0.114 0.000 1.112 20 L HN 0.206 nan 8.230 nan 0.000 0.458 21 S N 4.994 120.653 115.700 -0.067 0.000 2.571 21 S HA 0.758 5.230 4.470 0.002 0.000 0.284 21 S C -1.420 173.142 174.600 -0.063 0.000 1.128 21 S CA -0.466 57.704 58.200 -0.051 0.000 0.970 21 S CB 1.780 64.965 63.200 -0.025 0.000 1.039 21 S HN 0.501 nan 8.310 nan 0.000 0.485 22 L N 3.053 124.230 121.223 -0.076 0.000 2.641 22 L HA 0.570 4.911 4.340 0.002 0.000 0.261 22 L C -2.213 174.595 176.870 -0.103 0.000 0.926 22 L CA -0.236 54.537 54.840 -0.112 0.000 0.917 22 L CB 1.996 43.934 42.059 -0.202 0.000 1.361 22 L HN 0.475 nan 8.230 nan 0.000 0.417 23 D N 3.295 123.656 120.400 -0.066 0.000 2.308 23 D HA 0.693 5.334 4.640 0.002 0.000 0.242 23 D C -1.005 175.233 176.300 -0.104 0.000 1.059 23 D CA 0.172 54.123 54.000 -0.081 0.000 0.830 23 D CB 2.307 43.124 40.800 0.030 0.000 1.161 23 D HN 0.298 nan 8.370 nan 0.000 0.494 24 V N 3.402 123.154 119.914 -0.271 0.000 2.531 24 V HA 0.382 4.503 4.120 0.002 0.000 0.301 24 V C -0.527 175.393 176.094 -0.289 0.000 1.034 24 V CA -0.723 61.409 62.300 -0.280 0.000 0.865 24 V CB 1.474 33.040 31.823 -0.429 0.000 0.995 24 V HN 0.553 nan 8.190 nan 0.000 0.424 25 H N 3.842 122.950 119.070 0.064 0.000 2.651 25 H HA 0.533 5.090 4.556 0.002 0.000 0.353 25 H C -2.591 172.798 175.328 0.103 0.000 1.178 25 H CA -2.093 54.000 56.048 0.075 0.000 1.224 25 H CB 1.237 31.049 29.762 0.084 0.000 1.702 25 H HN 0.394 nan 8.280 nan 0.000 0.550 26 P HA -0.017 nan 4.420 nan 0.000 0.264 26 P C 0.653 178.055 177.300 0.172 0.000 1.179 26 P CA 1.709 64.891 63.100 0.136 0.000 0.763 26 P CB 0.370 32.130 31.700 0.101 0.000 0.806 27 G N 1.175 110.071 108.800 0.160 0.000 2.153 27 G HA2 -0.243 3.718 3.960 0.002 0.000 0.252 27 G HA3 -0.243 3.718 3.960 0.002 0.000 0.252 27 G C -0.237 174.817 174.900 0.256 0.000 0.994 27 G CA -0.116 45.100 45.100 0.193 0.000 0.698 27 G HN 0.586 nan 8.290 nan 0.000 0.521 28 E N -0.833 119.564 120.200 0.328 0.000 2.227 28 E HA 0.602 4.953 4.350 0.002 0.000 0.268 28 E C -0.573 176.345 176.600 0.531 0.000 0.907 28 E CA -1.060 55.605 56.400 0.442 0.000 0.786 28 E CB 2.786 32.874 29.700 0.646 0.000 1.191 28 E HN 0.085 nan 8.360 nan 0.000 0.411 29 V N 3.119 123.313 119.914 0.467 0.000 2.334 29 V HA 0.185 4.306 4.120 0.002 0.000 0.281 29 V C -0.468 175.908 176.094 0.469 0.000 1.016 29 V CA -0.594 61.969 62.300 0.437 0.000 0.832 29 V CB 0.561 32.499 31.823 0.192 0.000 0.999 29 V HN 0.631 nan 8.190 nan 0.000 0.439 30 H N 3.309 122.576 119.070 0.328 0.000 2.467 30 H HA 0.661 5.219 4.556 0.002 0.000 0.326 30 H C -0.035 175.462 175.328 0.282 0.000 1.094 30 H CA -0.530 55.742 56.048 0.374 0.000 1.253 30 H CB 2.134 32.160 29.762 0.439 0.000 1.439 30 H HN 0.717 nan 8.280 nan 0.000 0.479 31 A N 5.141 128.160 122.820 0.332 0.000 2.258 31 A HA 0.460 4.781 4.320 0.002 0.000 0.316 31 A C -0.248 177.500 177.584 0.273 0.000 1.279 31 A CA -0.595 51.580 52.037 0.231 0.000 0.876 31 A CB 0.027 19.109 19.000 0.137 0.000 1.170 31 A HN 0.650 nan 8.150 nan 0.000 0.520 32 I N 4.119 124.836 120.570 0.245 0.000 2.382 32 I HA 0.482 4.653 4.170 0.002 0.000 0.286 32 I C 0.140 176.344 176.117 0.145 0.000 1.002 32 I CA -0.117 61.317 61.300 0.224 0.000 1.135 32 I CB 1.381 39.486 38.000 0.175 0.000 1.288 32 I HN 0.826 nan 8.210 nan 0.000 0.448 33 M N 4.375 124.055 119.600 0.133 0.000 2.719 33 M HA 1.025 5.506 4.480 0.002 0.000 0.291 33 M C -0.255 176.107 176.300 0.103 0.000 1.264 33 M CA -0.687 54.683 55.300 0.116 0.000 0.811 33 M CB 2.613 35.288 32.600 0.125 0.000 1.756 33 M HN 0.587 nan 8.290 nan 0.000 0.464 34 G N -0.162 108.699 108.800 0.103 0.000 2.361 34 G HA2 0.331 4.293 3.960 0.002 0.000 0.305 34 G HA3 0.331 4.293 3.960 0.002 0.000 0.305 34 G C -3.574 171.259 174.900 -0.113 0.000 1.367 34 G CA -1.102 44.047 45.100 0.081 0.000 0.951 34 G HN 0.513 nan 8.290 nan 0.000 0.615 35 P HA 0.126 nan 4.420 nan 0.000 0.260 35 P C 0.297 177.335 177.300 -0.437 0.000 1.185 35 P CA -0.237 62.727 63.100 -0.227 0.000 0.763 35 P CB 0.258 32.027 31.700 0.116 0.000 0.776 36 N N 3.251 121.491 118.700 -0.766 0.000 2.305 36 N HA -0.047 4.695 4.740 0.002 0.000 0.232 36 N C 1.283 176.690 175.510 -0.173 0.000 1.274 36 N CA 1.012 53.847 53.050 -0.357 0.000 0.870 36 N CB -0.403 37.998 38.487 -0.144 0.000 1.105 36 N HN 0.671 nan 8.380 nan 0.000 0.436 37 G N -0.160 108.563 108.800 -0.129 0.000 2.245 37 G HA2 -0.328 3.633 3.960 0.002 0.000 0.264 37 G HA3 -0.328 3.633 3.960 0.002 0.000 0.264 37 G C 0.752 175.564 174.900 -0.146 0.000 0.985 37 G CA 0.636 45.669 45.100 -0.113 0.000 0.625 37 G HN 0.668 nan 8.290 nan 0.000 0.536 38 S N 0.233 115.829 115.700 -0.174 0.000 2.650 38 S HA 0.413 4.885 4.470 0.002 0.000 0.219 38 S C 1.802 176.303 174.600 -0.164 0.000 0.960 38 S CA 1.392 59.462 58.200 -0.216 0.000 0.925 38 S CB -0.083 62.962 63.200 -0.258 0.000 0.775 38 S HN 2.150 nan 8.310 nan 0.000 0.525 39 G N -0.016 108.702 108.800 -0.136 0.000 2.148 39 G HA2 -0.153 3.809 3.960 0.002 0.000 0.157 39 G HA3 -0.153 3.809 3.960 0.002 0.000 0.157 39 G C 0.639 175.490 174.900 -0.082 0.000 1.012 39 G CA 0.391 45.422 45.100 -0.115 0.000 0.677 39 G HN 0.582 nan 8.290 nan 0.000 0.506 40 K N 0.035 120.391 120.400 -0.073 0.000 2.137 40 K HA 0.500 4.821 4.320 0.002 0.000 0.202 40 K C 2.532 179.118 176.600 -0.023 0.000 1.052 40 K CA 2.126 58.390 56.287 -0.039 0.000 0.961 40 K CB -0.501 31.975 32.500 -0.039 0.000 0.741 40 K HN 0.553 nan 8.250 nan 0.000 0.452 41 S N 0.320 116.002 115.700 -0.029 0.000 2.427 41 S HA -0.082 4.389 4.470 0.002 0.000 0.224 41 S C 2.425 177.036 174.600 0.018 0.000 1.047 41 S CA 1.351 59.551 58.200 -0.001 0.000 0.953 41 S CB 0.023 63.228 63.200 0.008 0.000 0.824 41 S HN 0.844 nan 8.310 nan 0.000 0.502 42 T N 1.548 116.081 114.554 -0.035 0.000 2.929 42 T HA 0.039 4.390 4.350 0.002 0.000 0.271 42 T C 1.731 176.446 174.700 0.026 0.000 1.085 42 T CA 0.565 62.636 62.100 -0.049 0.000 1.125 42 T CB -0.448 68.192 68.868 -0.381 0.000 0.874 42 T HN 0.223 nan 8.240 nan 0.000 0.494 43 L N 2.070 123.283 121.223 -0.016 0.000 1.988 43 L HA -0.080 4.261 4.340 0.002 0.000 0.207 43 L C 2.714 179.585 176.870 0.002 0.000 1.071 43 L CA 2.627 57.457 54.840 -0.017 0.000 0.744 43 L CB -1.312 40.724 42.059 -0.038 0.000 0.893 43 L HN 0.580 nan 8.230 nan 0.000 0.433 44 S N 0.426 116.126 115.700 0.001 0.000 2.382 44 S HA -0.123 4.348 4.470 0.002 0.000 0.228 44 S C 2.075 176.671 174.600 -0.006 0.000 1.027 44 S CA 0.975 59.168 58.200 -0.013 0.000 0.991 44 S CB -0.763 62.431 63.200 -0.010 0.000 0.823 44 S HN 0.536 nan 8.310 nan 0.000 0.469 45 A N 0.959 123.815 122.820 0.059 0.000 2.168 45 A HA 0.122 4.444 4.320 0.002 0.000 0.215 45 A C 2.145 179.757 177.584 0.046 0.000 1.152 45 A CA 1.402 53.480 52.037 0.068 0.000 0.716 45 A CB -0.935 18.197 19.000 0.220 0.000 0.794 45 A HN 0.571 nan 8.150 nan 0.000 0.465 46 T N -0.139 114.465 114.554 0.084 0.000 3.044 46 T HA 0.133 4.484 4.350 0.002 0.000 0.255 46 T C 1.468 176.151 174.700 -0.027 0.000 1.073 46 T CA 0.437 62.573 62.100 0.059 0.000 1.125 46 T CB -0.174 68.747 68.868 0.089 0.000 0.908 46 T HN 0.381 nan 8.240 nan 0.000 0.480 47 L N 0.906 122.095 121.223 -0.058 0.000 2.551 47 L HA 0.259 4.601 4.340 0.002 0.000 0.228 47 L C 0.877 177.662 176.870 -0.143 0.000 1.153 47 L CA -0.056 54.718 54.840 -0.111 0.000 0.851 47 L CB -0.320 41.659 42.059 -0.133 0.000 0.959 47 L HN 0.125 nan 8.230 nan 0.000 0.451 48 A N -0.491 122.256 122.820 -0.122 0.000 2.385 48 A HA 0.581 4.902 4.320 0.002 0.000 0.290 48 A C 0.694 178.201 177.584 -0.129 0.000 1.094 48 A CA -0.297 51.657 52.037 -0.139 0.000 0.729 48 A CB 0.960 19.870 19.000 -0.151 0.000 1.194 48 A HN 0.137 nan 8.150 nan 0.000 0.442 49 G N 1.574 110.301 108.800 -0.121 0.000 3.302 49 G HA2 0.027 3.988 3.960 0.002 0.000 0.220 49 G HA3 0.027 3.988 3.960 0.002 0.000 0.220 49 G C 1.047 175.857 174.900 -0.149 0.000 1.297 49 G CA 0.065 45.090 45.100 -0.125 0.000 1.213 49 G HN 0.820 nan 8.290 nan 0.000 0.508 50 R N 0.059 120.462 120.500 -0.161 0.000 2.096 50 R HA 0.042 4.383 4.340 0.002 0.000 0.229 50 R C 1.610 177.790 176.300 -0.200 0.000 1.134 50 R CA 1.609 57.615 56.100 -0.157 0.000 0.917 50 R CB -0.277 29.939 30.300 -0.140 0.000 0.832 50 R HN 0.503 nan 8.270 nan 0.000 0.430 51 E N 1.746 121.760 120.200 -0.310 0.000 2.342 51 E HA 0.072 4.423 4.350 0.002 0.000 0.257 51 E C -0.736 175.572 176.600 -0.487 0.000 1.150 51 E CA -0.257 55.880 56.400 -0.438 0.000 0.926 51 E CB 0.384 29.653 29.700 -0.717 0.000 1.074 51 E HN 0.196 nan 8.360 nan 0.000 0.449 52 D N 0.792 120.950 120.400 -0.403 0.000 2.460 52 D HA 0.270 4.911 4.640 0.002 0.000 0.268 52 D C -0.748 175.473 176.300 -0.132 0.000 1.153 52 D CA 0.015 53.870 54.000 -0.242 0.000 0.929 52 D CB 0.058 40.788 40.800 -0.117 0.000 1.015 52 D HN 0.436 nan 8.370 nan 0.000 0.502 53 Y N 1.273 121.560 120.300 -0.021 0.000 2.488 53 Y HA 0.241 4.792 4.550 0.002 0.000 0.385 53 Y C 1.320 177.211 175.900 -0.014 0.000 1.371 53 Y CA -1.040 57.049 58.100 -0.018 0.000 1.712 53 Y CB 0.341 38.789 38.460 -0.021 0.000 1.715 53 Y HN 0.166 nan 8.280 nan 0.000 0.607 54 E N -0.739 119.575 120.200 0.190 0.000 2.265 54 E HA 0.527 4.878 4.350 0.002 0.000 0.262 54 E C -1.987 174.659 176.600 0.077 0.000 0.889 54 E CA -0.720 55.737 56.400 0.095 0.000 0.789 54 E CB 1.444 31.182 29.700 0.063 0.000 1.221 54 E HN 0.207 nan 8.360 nan 0.000 0.414 55 V N 3.927 123.881 119.914 0.066 0.000 2.439 55 V HA 0.020 4.141 4.120 0.002 0.000 0.271 55 V C 1.373 177.498 176.094 0.051 0.000 1.040 55 V CA 0.686 63.022 62.300 0.061 0.000 1.002 55 V CB 0.533 32.386 31.823 0.050 0.000 1.000 55 V HN 0.972 nan 8.190 nan 0.000 0.477 56 T N 1.399 115.990 114.554 0.062 0.000 3.035 56 T HA 0.353 4.704 4.350 0.002 0.000 0.259 56 T C 0.802 175.508 174.700 0.011 0.000 1.078 56 T CA 0.567 62.684 62.100 0.028 0.000 1.132 56 T CB 0.405 69.279 68.868 0.011 0.000 0.900 56 T HN 0.907 nan 8.240 nan 0.000 0.480 57 G N -1.135 107.709 108.800 0.072 0.000 2.606 57 G HA2 0.583 4.544 3.960 0.002 0.000 0.300 57 G HA3 0.583 4.544 3.960 0.002 0.000 0.300 57 G C -0.146 174.843 174.900 0.149 0.000 1.360 57 G CA -0.111 45.027 45.100 0.063 0.000 0.783 57 G HN 0.988 nan 8.290 nan 0.000 0.484 58 G N -1.879 107.003 108.800 0.137 0.000 2.829 58 G HA2 0.397 4.359 3.960 0.002 0.000 0.628 58 G HA3 0.397 4.359 3.960 0.002 0.000 0.628 58 G C -0.073 174.860 174.900 0.056 0.000 1.412 58 G CA 0.713 45.878 45.100 0.109 0.000 0.864 58 G HN 1.987 nan 8.290 nan 0.000 0.544 59 T N -1.804 112.771 114.554 0.035 0.000 2.906 59 T HA 0.662 5.013 4.350 0.002 0.000 0.295 59 T C -0.970 173.736 174.700 0.011 0.000 1.061 59 T CA 0.071 62.184 62.100 0.023 0.000 1.000 59 T CB 1.880 70.760 68.868 0.021 0.000 1.103 59 T HN 1.531 nan 8.240 nan 0.000 0.486 60 V N 4.347 124.269 119.914 0.013 0.000 2.488 60 V HA 0.470 4.591 4.120 0.002 0.000 0.293 60 V C -0.512 175.601 176.094 0.032 0.000 1.027 60 V CA -0.720 61.586 62.300 0.010 0.000 0.862 60 V CB 1.597 33.419 31.823 -0.002 0.000 1.008 60 V HN 0.920 nan 8.190 nan 0.000 0.428 61 E N 4.026 124.249 120.200 0.038 0.000 2.207 61 E HA 0.572 4.924 4.350 0.002 0.000 0.270 61 E C -1.385 175.293 176.600 0.130 0.000 0.927 61 E CA -0.662 55.774 56.400 0.061 0.000 0.799 61 E CB 3.032 32.745 29.700 0.021 0.000 1.172 61 E HN 0.571 nan 8.360 nan 0.000 0.404 62 F N 2.830 122.755 119.950 -0.042 0.000 2.771 62 F HA 0.233 4.761 4.527 0.002 0.000 0.365 62 F C -0.312 175.468 175.800 -0.032 0.000 1.169 62 F CA -0.589 57.382 58.000 -0.048 0.000 1.093 62 F CB 0.401 39.375 39.000 -0.043 0.000 1.363 62 F HN 0.437 nan 8.300 nan 0.000 0.496 63 K N 3.864 123.978 120.400 -0.478 0.000 3.192 63 K HA -0.192 4.130 4.320 0.002 0.000 0.278 63 K C 0.611 177.085 176.600 -0.210 0.000 1.164 63 K CA 0.784 56.811 56.287 -0.433 0.000 0.816 63 K CB -1.858 30.240 32.500 -0.670 0.000 1.256 63 K HN 1.380 nan 8.250 nan 0.000 0.497 64 G N 0.179 108.906 108.800 -0.120 0.000 2.142 64 G HA2 -0.260 3.701 3.960 0.002 0.000 0.225 64 G HA3 -0.260 3.701 3.960 0.002 0.000 0.225 64 G C -0.343 174.538 174.900 -0.033 0.000 1.015 64 G CA 0.474 45.538 45.100 -0.061 0.000 0.716 64 G HN 0.163 nan 8.290 nan 0.000 0.508 65 K N 0.061 120.455 120.400 -0.010 0.000 2.502 65 K HA 0.411 4.732 4.320 0.002 0.000 0.257 65 K C -1.229 175.407 176.600 0.060 0.000 0.938 65 K CA -1.059 55.245 56.287 0.029 0.000 0.819 65 K CB 1.786 34.314 32.500 0.048 0.000 1.333 65 K HN 0.081 nan 8.250 nan 0.000 0.434 66 D N 2.740 123.170 120.400 0.050 0.000 2.416 66 D HA 0.007 4.649 4.640 0.002 0.000 0.240 66 D C 0.956 177.292 176.300 0.060 0.000 1.250 66 D CA -0.232 53.796 54.000 0.047 0.000 0.967 66 D CB 0.331 41.150 40.800 0.031 0.000 1.059 66 D HN 0.439 nan 8.370 nan 0.000 0.512 67 L N 4.107 125.378 121.223 0.079 0.000 2.129 67 L HA -0.174 4.168 4.340 0.002 0.000 0.212 67 L C 1.861 178.740 176.870 0.016 0.000 1.087 67 L CA 1.595 56.474 54.840 0.064 0.000 0.757 67 L CB -0.183 41.904 42.059 0.047 0.000 0.896 67 L HN 0.519 nan 8.230 nan 0.000 0.434 68 L N -0.987 120.244 121.223 0.013 0.000 2.353 68 L HA -0.123 4.219 4.340 0.002 0.000 0.220 68 L C 2.524 179.396 176.870 0.005 0.000 1.133 68 L CA 0.776 55.618 54.840 0.003 0.000 0.798 68 L CB -1.107 40.958 42.059 0.010 0.000 0.922 68 L HN 0.327 nan 8.230 nan 0.000 0.445 69 A N 0.300 123.129 122.820 0.016 0.000 1.843 69 A HA 0.090 4.412 4.320 0.002 0.000 0.213 69 A C 1.164 178.757 177.584 0.015 0.000 1.202 69 A CA 0.442 52.489 52.037 0.017 0.000 0.607 69 A CB -0.567 18.449 19.000 0.027 0.000 0.847 69 A HN 0.174 nan 8.150 nan 0.000 0.445 70 L N 0.781 122.018 121.223 0.023 0.000 2.472 70 L HA 0.180 4.522 4.340 0.002 0.000 0.273 70 L C 1.114 177.977 176.870 -0.011 0.000 1.254 70 L CA 0.526 55.378 54.840 0.020 0.000 0.823 70 L CB -0.189 41.888 42.059 0.028 0.000 1.096 70 L HN 0.401 nan 8.230 nan 0.000 0.521 71 S N -0.015 115.673 115.700 -0.019 0.000 2.687 71 S HA 0.474 4.945 4.470 0.002 0.000 0.283 71 S C -1.746 172.810 174.600 -0.072 0.000 1.170 71 S CA -1.156 57.019 58.200 -0.041 0.000 1.008 71 S CB 1.169 64.350 63.200 -0.032 0.000 1.026 71 S HN 0.559 nan 8.310 nan 0.000 0.541 72 P HA -0.247 nan 4.420 nan 0.000 0.216 72 P C 1.326 178.549 177.300 -0.127 0.000 1.154 72 P CA 1.675 64.709 63.100 -0.110 0.000 0.865 72 P CB -0.074 31.561 31.700 -0.109 0.000 0.789 73 E N 0.049 120.178 120.200 -0.119 0.000 2.152 73 E HA -0.173 4.179 4.350 0.002 0.000 0.192 73 E C 1.363 177.836 176.600 -0.211 0.000 0.983 73 E CA 1.114 57.426 56.400 -0.147 0.000 0.818 73 E CB -1.155 28.477 29.700 -0.114 0.000 0.758 73 E HN 0.197 nan 8.360 nan 0.000 0.467 74 D N 1.027 121.323 120.400 -0.173 0.000 2.269 74 D HA -0.018 4.623 4.640 0.002 0.000 0.208 74 D C 1.917 178.057 176.300 -0.267 0.000 0.963 74 D CA 0.557 54.412 54.000 -0.241 0.000 0.864 74 D CB -0.076 40.716 40.800 -0.012 0.000 0.936 74 D HN 0.119 nan 8.370 nan 0.000 0.505 75 R N 0.413 120.805 120.500 -0.180 0.000 2.153 75 R HA 0.131 4.472 4.340 0.002 0.000 0.218 75 R C 2.134 178.315 176.300 -0.198 0.000 1.072 75 R CA 0.913 56.914 56.100 -0.166 0.000 0.990 75 R CB -0.119 30.078 30.300 -0.171 0.000 0.889 75 R HN 0.047 nan 8.270 nan 0.000 0.452 76 A N 0.254 122.947 122.820 -0.212 0.000 1.898 76 A HA -0.047 4.275 4.320 0.002 0.000 0.216 76 A C 2.339 179.791 177.584 -0.220 0.000 1.181 76 A CA 1.660 53.602 52.037 -0.160 0.000 0.620 76 A CB -1.200 17.715 19.000 -0.142 0.000 0.819 76 A HN 0.429 nan 8.150 nan 0.000 0.442 77 G N -0.734 107.771 108.800 -0.492 0.000 2.422 77 G HA2 -0.217 3.745 3.960 0.002 0.000 0.218 77 G HA3 -0.217 3.745 3.960 0.002 0.000 0.218 77 G C 1.412 176.158 174.900 -0.256 0.000 1.146 77 G CA 1.272 45.930 45.100 -0.737 0.000 0.769 77 G HN 0.489 nan 8.290 nan 0.000 0.547 78 E N -0.338 119.788 120.200 -0.124 0.000 2.274 78 E HA 0.201 4.552 4.350 0.002 0.000 0.194 78 E C 1.945 178.739 176.600 0.323 0.000 0.996 78 E CA 0.963 57.495 56.400 0.220 0.000 0.840 78 E CB -0.119 29.786 29.700 0.340 0.000 0.772 78 E HN 0.438 nan 8.360 nan 0.000 0.491 79 G N -1.028 107.854 108.800 0.137 0.000 2.367 79 G HA2 -0.155 3.806 3.960 0.002 0.000 0.181 79 G HA3 -0.155 3.806 3.960 0.002 0.000 0.181 79 G C 0.081 174.992 174.900 0.017 0.000 1.000 79 G CA -0.079 45.111 45.100 0.150 0.000 0.693 79 G HN 0.104 nan 8.290 nan 0.000 0.480 80 I N 1.786 122.239 120.570 -0.195 0.000 2.471 80 I HA 0.505 4.676 4.170 0.002 0.000 0.286 80 I C -0.078 176.007 176.117 -0.053 0.000 1.079 80 I CA -0.045 61.091 61.300 -0.274 0.000 1.398 80 I CB 0.360 38.079 38.000 -0.468 0.000 1.403 80 I HN 0.147 nan 8.210 nan 0.000 0.530 81 F N 8.376 128.247 119.950 -0.133 0.000 2.563 81 F HA 0.703 5.231 4.527 0.002 0.000 0.316 81 F C -0.791 174.997 175.800 -0.021 0.000 1.076 81 F CA -1.086 56.884 58.000 -0.051 0.000 0.921 81 F CB 1.984 40.977 39.000 -0.012 0.000 1.209 81 F HN 0.420 nan 8.300 nan 0.000 0.462 82 M N 5.137 123.834 119.600 -1.505 0.000 2.277 82 M HA 0.658 5.139 4.480 0.002 0.000 0.282 82 M C -1.151 174.402 176.300 -1.245 0.000 1.074 82 M CA -0.543 54.072 55.300 -1.141 0.000 0.954 82 M CB 1.759 34.082 32.600 -0.461 0.000 1.672 82 M HN 0.909 nan 8.290 nan 0.000 0.471 83 A N 3.831 126.130 122.820 -0.869 0.000 2.609 83 A HA 0.369 4.690 4.320 0.002 0.000 0.232 83 A C -0.713 176.776 177.584 -0.158 0.000 1.041 83 A CA 0.584 52.446 52.037 -0.291 0.000 0.753 83 A CB -0.454 18.491 19.000 -0.092 0.000 0.966 83 A HN 0.816 nan 8.150 nan 0.000 0.510 84 F N -0.915 118.974 119.950 -0.102 0.000 2.664 84 F HA 0.684 5.213 4.527 0.002 0.000 0.329 84 F C -0.171 175.503 175.800 -0.211 0.000 1.090 84 F CA -1.231 56.691 58.000 -0.130 0.000 0.978 84 F CB 1.180 40.140 39.000 -0.066 0.000 1.378 84 F HN 0.546 nan 8.300 nan 0.000 0.495 85 Q N 0.752 120.594 119.800 0.070 0.000 2.256 85 Q HA 0.317 4.658 4.340 0.002 0.000 0.257 85 Q C -1.628 174.324 176.000 -0.080 0.000 0.936 85 Q CA -0.789 54.968 55.803 -0.076 0.000 0.903 85 Q CB 2.072 30.796 28.738 -0.022 0.000 1.263 85 Q HN 0.708 nan 8.270 nan 0.000 0.440 86 Y N 2.515 122.816 120.300 0.003 0.000 2.411 86 Y HA 0.100 4.651 4.550 0.002 0.000 0.333 86 Y C -1.376 174.392 175.900 -0.220 0.000 1.186 86 Y CA -1.481 56.526 58.100 -0.155 0.000 1.381 86 Y CB 0.161 38.592 38.460 -0.047 0.000 1.273 86 Y HN 0.459 nan 8.280 nan 0.000 0.546 87 P HA 0.028 nan 4.420 nan 0.000 0.271 87 P C -1.061 176.223 177.300 -0.027 0.000 1.233 87 P CA -0.131 62.888 63.100 -0.134 0.000 0.789 87 P CB 0.904 32.496 31.700 -0.181 0.000 0.951 88 V N 1.504 121.409 119.914 -0.014 0.000 2.370 88 V HA 0.144 4.265 4.120 0.002 0.000 0.283 88 V C 0.889 176.985 176.094 0.004 0.000 1.023 88 V CA -0.476 61.826 62.300 0.003 0.000 0.857 88 V CB 0.166 31.992 31.823 0.004 0.000 0.985 88 V HN 0.888 nan 8.190 nan 0.000 0.443 89 E N 3.352 123.556 120.200 0.006 0.000 2.294 89 E HA -0.272 4.079 4.350 0.002 0.000 0.228 89 E C -0.541 176.061 176.600 0.003 0.000 1.253 89 E CA 0.629 57.031 56.400 0.003 0.000 0.716 89 E CB -1.450 28.251 29.700 0.002 0.000 1.184 89 E HN 0.672 nan 8.360 nan 0.000 0.374 90 I N 1.882 122.457 120.570 0.008 0.000 2.301 90 I HA 0.214 4.386 4.170 0.002 0.000 0.292 90 I C -1.483 174.634 176.117 -0.001 0.000 1.046 90 I CA -2.388 58.920 61.300 0.013 0.000 1.282 90 I CB 0.383 38.404 38.000 0.035 0.000 1.409 90 I HN 0.073 nan 8.210 nan 0.000 0.484 91 P HA -0.042 nan 4.420 nan 0.000 0.260 91 P C 0.837 178.095 177.300 -0.069 0.000 1.172 91 P CA 0.748 63.827 63.100 -0.035 0.000 0.760 91 P CB 0.713 32.395 31.700 -0.029 0.000 0.773 92 G N 2.111 110.845 108.800 -0.110 0.000 2.234 92 G HA2 -0.232 3.729 3.960 0.002 0.000 0.260 92 G HA3 -0.232 3.729 3.960 0.002 0.000 0.260 92 G C 0.040 174.736 174.900 -0.340 0.000 0.987 92 G CA 0.041 45.007 45.100 -0.223 0.000 0.625 92 G HN 0.552 nan 8.290 nan 0.000 0.532 93 V N 2.985 122.826 119.914 -0.123 0.000 2.217 93 V HA 0.572 4.693 4.120 0.002 0.000 0.264 93 V C 0.950 177.128 176.094 0.141 0.000 1.107 93 V CA -0.087 62.260 62.300 0.077 0.000 0.913 93 V CB 0.590 32.560 31.823 0.245 0.000 1.153 93 V HN 0.862 nan 8.190 nan 0.000 0.469 94 S N 2.674 118.450 115.700 0.126 0.000 2.624 94 S HA 0.231 4.702 4.470 0.002 0.000 0.263 94 S C 1.120 175.782 174.600 0.105 0.000 1.287 94 S CA -0.346 57.904 58.200 0.083 0.000 0.990 94 S CB 0.892 64.122 63.200 0.051 0.000 0.950 94 S HN 0.493 nan 8.310 nan 0.000 0.561 95 N N 0.967 119.611 118.700 -0.093 0.000 2.069 95 N HA -0.162 4.580 4.740 0.002 0.000 0.191 95 N C 1.786 177.183 175.510 -0.187 0.000 1.031 95 N CA 1.819 54.607 53.050 -0.437 0.000 0.852 95 N CB -0.544 37.509 38.487 -0.722 0.000 1.018 95 N HN 0.842 nan 8.380 nan 0.000 0.423 96 Q N -0.964 118.833 119.800 -0.004 0.000 2.167 96 Q HA -0.113 4.229 4.340 0.002 0.000 0.202 96 Q C 1.767 177.879 176.000 0.185 0.000 0.970 96 Q CA 0.902 56.803 55.803 0.164 0.000 0.855 96 Q CB -0.160 28.695 28.738 0.196 0.000 0.911 96 Q HN 0.404 nan 8.270 nan 0.000 0.438 97 F N 0.083 120.055 119.950 0.036 0.000 2.171 97 F HA -0.169 4.359 4.527 0.002 0.000 0.300 97 F C 1.646 177.446 175.800 0.000 0.000 1.090 97 F CA 1.267 59.258 58.000 -0.014 0.000 1.293 97 F CB -0.308 38.700 39.000 0.012 0.000 1.013 97 F HN 0.188 nan 8.300 nan 0.000 0.486 98 F N -0.068 119.872 119.950 -0.017 0.000 2.187 98 F HA -0.060 4.468 4.527 0.003 0.000 0.295 98 F C 2.137 177.959 175.800 0.036 0.000 1.091 98 F CA 1.169 59.162 58.000 -0.011 0.000 1.308 98 F CB -0.450 38.700 39.000 0.251 0.000 1.030 98 F HN -0.036 nan 8.300 nan 0.000 0.487 99 L N 0.415 121.799 121.223 0.268 0.000 2.042 99 L HA -0.267 4.075 4.340 0.002 0.000 0.210 99 L C 2.511 179.288 176.870 -0.155 0.000 1.076 99 L CA 2.041 57.057 54.840 0.294 0.000 0.749 99 L CB -0.644 41.707 42.059 0.487 0.000 0.893 99 L HN 0.358 nan 8.230 nan 0.000 0.432 100 Q N -0.934 118.522 119.800 -0.573 0.000 2.119 100 Q HA -0.194 4.147 4.340 0.002 0.000 0.201 100 Q C 1.794 177.349 176.000 -0.742 0.000 0.972 100 Q CA 2.190 57.279 55.803 -1.191 0.000 0.847 100 Q CB 0.072 27.918 28.738 -1.487 0.000 0.903 100 Q HN 0.466 nan 8.270 nan 0.000 0.433 101 T N 0.526 114.643 114.554 -0.729 0.000 2.867 101 T HA -0.026 4.326 4.350 0.002 0.000 0.268 101 T C 1.777 176.168 174.700 -0.517 0.000 1.057 101 T CA 1.004 62.721 62.100 -0.637 0.000 1.136 101 T CB -0.224 68.215 68.868 -0.716 0.000 0.874 101 T HN 0.437 nan 8.240 nan 0.000 0.466 102 A N 1.583 124.061 122.820 -0.570 0.000 1.898 102 A HA 0.035 4.357 4.320 0.002 0.000 0.216 102 A C 2.226 179.674 177.584 -0.226 0.000 1.181 102 A CA 1.151 52.932 52.037 -0.427 0.000 0.620 102 A CB -0.787 17.974 19.000 -0.398 0.000 0.819 102 A HN 0.404 nan 8.150 nan 0.000 0.442 103 L N 0.433 121.551 121.223 -0.175 0.000 2.046 103 L HA -0.158 4.183 4.340 0.002 0.000 0.208 103 L C 1.666 178.477 176.870 -0.097 0.000 1.077 103 L CA 2.322 57.115 54.840 -0.079 0.000 0.747 103 L CB -0.802 41.264 42.059 0.011 0.000 0.896 103 L HN 0.318 nan 8.230 nan 0.000 0.432 104 N N 0.103 118.702 118.700 -0.169 0.000 2.270 104 N HA -0.039 4.703 4.740 0.002 0.000 0.181 104 N C 1.845 177.297 175.510 -0.097 0.000 1.016 104 N CA 1.296 54.270 53.050 -0.127 0.000 0.870 104 N CB -0.392 37.993 38.487 -0.169 0.000 0.979 104 N HN 0.524 nan 8.380 nan 0.000 0.431 105 A N 0.517 123.256 122.820 -0.136 0.000 1.933 105 A HA -0.080 4.241 4.320 0.002 0.000 0.218 105 A C 2.339 179.906 177.584 -0.029 0.000 1.175 105 A CA 1.288 53.268 52.037 -0.096 0.000 0.628 105 A CB -0.529 18.378 19.000 -0.155 0.000 0.814 105 A HN 0.119 nan 8.150 nan 0.000 0.444 106 V N -0.661 119.227 119.914 -0.044 0.000 2.649 106 V HA -0.130 3.991 4.120 0.002 0.000 0.248 106 V C 2.510 178.646 176.094 0.070 0.000 1.054 106 V CA 1.700 64.001 62.300 0.001 0.000 1.073 106 V CB -0.724 31.080 31.823 -0.032 0.000 0.699 106 V HN 0.490 nan 8.190 nan 0.000 0.463 107 R N 1.021 121.540 120.500 0.033 0.000 2.066 107 R HA -0.130 4.211 4.340 0.002 0.000 0.232 107 R C 2.695 179.026 176.300 0.051 0.000 1.131 107 R CA 1.745 57.869 56.100 0.041 0.000 0.955 107 R CB -0.526 29.784 30.300 0.017 0.000 0.851 107 R HN 0.685 nan 8.270 nan 0.000 0.432 108 S N 0.133 115.856 115.700 0.038 0.000 2.370 108 S HA -0.252 4.219 4.470 0.002 0.000 0.226 108 S C 1.964 176.598 174.600 0.056 0.000 1.033 108 S CA 1.199 59.417 58.200 0.030 0.000 1.011 108 S CB -0.824 62.383 63.200 0.012 0.000 0.852 108 S HN 0.436 nan 8.310 nan 0.000 0.457 109 Y N 2.381 122.665 120.300 -0.027 0.000 2.151 109 Y HA -0.100 4.452 4.550 0.002 0.000 0.284 109 Y C 2.662 178.557 175.900 -0.009 0.000 1.166 109 Y CA 1.938 60.027 58.100 -0.018 0.000 1.163 109 Y CB -0.265 38.184 38.460 -0.018 0.000 0.974 109 Y HN 0.138 nan 8.280 nan 0.000 0.511 110 R N 0.043 120.658 120.500 0.190 0.000 2.307 110 R HA 0.119 4.461 4.340 0.002 0.000 0.199 110 R C 1.063 177.373 176.300 0.017 0.000 1.000 110 R CA 0.859 57.025 56.100 0.110 0.000 1.023 110 R CB -0.284 30.088 30.300 0.119 0.000 0.908 110 R HN 0.525 nan 8.270 nan 0.000 0.473 111 G N 0.319 109.116 108.800 -0.005 0.000 2.171 111 G HA2 -0.289 3.672 3.960 0.002 0.000 0.238 111 G HA3 -0.289 3.672 3.960 0.002 0.000 0.238 111 G C -0.398 174.502 174.900 -0.001 0.000 1.039 111 G CA 0.091 45.179 45.100 -0.020 0.000 0.759 111 G HN 0.393 nan 8.290 nan 0.000 0.501 112 Q N -0.049 119.758 119.800 0.012 0.000 2.297 112 Q HA 0.518 4.860 4.340 0.002 0.000 0.269 112 Q C 0.138 176.144 176.000 0.011 0.000 1.051 112 Q CA -0.970 54.841 55.803 0.014 0.000 0.869 112 Q CB 1.281 30.032 28.738 0.023 0.000 1.346 112 Q HN 0.513 nan 8.270 nan 0.000 0.457 113 E N 0.901 121.108 120.200 0.012 0.000 2.324 113 E HA 0.065 4.416 4.350 0.002 0.000 0.271 113 E C -0.392 176.215 176.600 0.013 0.000 1.028 113 E CA -0.267 56.140 56.400 0.012 0.000 0.890 113 E CB 0.374 30.084 29.700 0.016 0.000 1.004 113 E HN 0.621 nan 8.360 nan 0.000 0.431 114 T N 1.355 115.911 114.554 0.002 0.000 2.903 114 T HA 0.185 4.537 4.350 0.002 0.000 0.314 114 T C 0.608 175.312 174.700 0.006 0.000 1.078 114 T CA -0.838 61.256 62.100 -0.011 0.000 1.114 114 T CB 0.546 69.394 68.868 -0.034 0.000 0.987 114 T HN 0.384 nan 8.240 nan 0.000 0.548 115 L N 2.812 124.037 121.223 0.004 0.000 2.334 115 L HA 0.385 4.726 4.340 0.002 0.000 0.277 115 L C 0.648 177.529 176.870 0.019 0.000 1.075 115 L CA -0.236 54.633 54.840 0.048 0.000 0.804 115 L CB 1.002 43.136 42.059 0.124 0.000 1.174 115 L HN 0.990 nan 8.230 nan 0.000 0.438 116 D N 1.487 121.926 120.400 0.065 0.000 2.411 116 D HA 0.131 4.772 4.640 0.002 0.000 0.251 116 D C 1.086 177.373 176.300 -0.022 0.000 1.201 116 D CA -0.607 53.419 54.000 0.042 0.000 0.996 116 D CB 0.918 41.812 40.800 0.156 0.000 1.101 116 D HN 0.435 nan 8.370 nan 0.000 0.504 117 R N -0.587 119.780 120.500 -0.222 0.000 2.127 117 R HA -0.158 4.183 4.340 0.002 0.000 0.238 117 R C 1.320 177.370 176.300 -0.416 0.000 1.134 117 R CA 1.376 57.234 56.100 -0.404 0.000 0.975 117 R CB -0.300 29.571 30.300 -0.715 0.000 0.865 117 R HN 0.581 nan 8.270 nan 0.000 0.447 118 F N 0.482 120.502 119.950 0.116 0.000 2.147 118 F HA 0.015 4.543 4.527 0.002 0.000 0.291 118 F C 2.140 177.991 175.800 0.085 0.000 1.093 118 F CA 0.606 58.659 58.000 0.090 0.000 1.263 118 F CB -0.527 38.508 39.000 0.058 0.000 1.036 118 F HN -0.059 nan 8.300 nan 0.000 0.481 119 D N -0.253 120.296 120.400 0.249 0.000 2.310 119 D HA -0.155 4.486 4.640 0.002 0.000 0.212 119 D C 1.898 178.277 176.300 0.133 0.000 0.965 119 D CA 0.866 54.962 54.000 0.160 0.000 0.879 119 D CB -0.310 40.573 40.800 0.139 0.000 0.921 119 D HN 0.232 nan 8.370 nan 0.000 0.510 120 F N 1.383 121.338 119.950 0.010 0.000 2.293 120 F HA -0.077 4.452 4.527 0.002 0.000 0.297 120 F C 2.339 178.135 175.800 -0.006 0.000 1.089 120 F CA 0.759 58.750 58.000 -0.014 0.000 1.377 120 F CB 0.064 39.035 39.000 -0.048 0.000 1.051 120 F HN -0.219 nan 8.300 nan 0.000 0.511 121 Q N 0.801 120.602 119.800 0.002 0.000 2.119 121 Q HA -0.176 4.166 4.340 0.002 0.000 0.201 121 Q C 1.694 177.631 176.000 -0.104 0.000 0.972 121 Q CA 2.219 57.986 55.803 -0.060 0.000 0.847 121 Q CB -0.523 28.246 28.738 0.052 0.000 0.903 121 Q HN 0.356 nan 8.270 nan 0.000 0.433 122 D N -0.269 120.104 120.400 -0.045 0.000 2.117 122 D HA -0.150 4.491 4.640 0.002 0.000 0.197 122 D C 1.807 178.047 176.300 -0.100 0.000 0.987 122 D CA 0.995 54.971 54.000 -0.039 0.000 0.829 122 D CB -0.284 40.521 40.800 0.008 0.000 0.961 122 D HN 0.276 nan 8.370 nan 0.000 0.460 123 L N 0.345 121.471 121.223 -0.161 0.000 2.017 123 L HA -0.092 4.250 4.340 0.002 0.000 0.208 123 L C 2.297 179.005 176.870 -0.269 0.000 1.073 123 L CA 1.565 56.284 54.840 -0.201 0.000 0.745 123 L CB -0.501 41.416 42.059 -0.237 0.000 0.894 123 L HN -0.027 nan 8.230 nan 0.000 0.432 124 M N -1.035 118.302 119.600 -0.439 0.000 2.202 124 M HA -0.190 4.291 4.480 0.002 0.000 0.262 124 M C 2.055 178.248 176.300 -0.179 0.000 1.063 124 M CA 1.453 56.539 55.300 -0.357 0.000 1.097 124 M CB -0.231 32.108 32.600 -0.435 0.000 1.382 124 M HN 0.319 nan 8.290 nan 0.000 0.413 125 E N 0.161 120.276 120.200 -0.140 0.000 2.077 125 E HA -0.176 4.175 4.350 0.002 0.000 0.193 125 E C 1.823 178.384 176.600 -0.065 0.000 0.989 125 E CA 1.053 57.406 56.400 -0.079 0.000 0.800 125 E CB -0.331 29.337 29.700 -0.054 0.000 0.746 125 E HN 0.543 nan 8.360 nan 0.000 0.452 126 E N 1.317 121.475 120.200 -0.071 0.000 2.001 126 E HA -0.161 4.191 4.350 0.002 0.000 0.195 126 E C 1.930 178.502 176.600 -0.047 0.000 1.002 126 E CA 0.909 57.278 56.400 -0.051 0.000 0.819 126 E CB -0.339 29.331 29.700 -0.049 0.000 0.769 126 E HN 0.112 nan 8.360 nan 0.000 0.454 127 K N 0.857 121.222 120.400 -0.059 0.000 2.113 127 K HA -0.091 4.231 4.320 0.002 0.000 0.208 127 K C 2.370 178.948 176.600 -0.037 0.000 1.047 127 K CA 0.848 57.108 56.287 -0.045 0.000 0.928 127 K CB -0.708 31.760 32.500 -0.053 0.000 0.716 127 K HN 0.256 nan 8.250 nan 0.000 0.446 128 I N 0.889 121.432 120.570 -0.046 0.000 2.361 128 I HA -0.237 3.934 4.170 0.002 0.000 0.251 128 I C 2.396 178.498 176.117 -0.025 0.000 1.133 128 I CA 1.082 62.362 61.300 -0.033 0.000 1.413 128 I CB -0.329 37.648 38.000 -0.038 0.000 1.073 128 I HN 0.067 nan 8.210 nan 0.000 0.424 129 A N 0.827 123.630 122.820 -0.028 0.000 1.898 129 A HA -0.102 4.220 4.320 0.002 0.000 0.214 129 A C 2.319 179.893 177.584 -0.017 0.000 1.183 129 A CA 0.772 52.796 52.037 -0.021 0.000 0.622 129 A CB -0.639 18.348 19.000 -0.021 0.000 0.824 129 A HN 0.386 nan 8.150 nan 0.000 0.444 130 L N -0.178 121.035 121.223 -0.018 0.000 2.046 130 L HA -0.029 4.312 4.340 0.002 0.000 0.208 130 L C 1.617 178.480 176.870 -0.011 0.000 1.077 130 L CA 1.907 56.739 54.840 -0.013 0.000 0.747 130 L CB -0.699 41.352 42.059 -0.012 0.000 0.896 130 L HN 0.426 nan 8.230 nan 0.000 0.432 131 L N 0.880 122.096 121.223 -0.011 0.000 2.611 131 L HA 0.078 4.420 4.340 0.002 0.000 0.229 131 L C 1.258 178.125 176.870 -0.006 0.000 1.137 131 L CA 0.487 55.322 54.840 -0.008 0.000 0.901 131 L CB -0.698 41.358 42.059 -0.005 0.000 1.098 131 L HN 0.335 nan 8.230 nan 0.000 0.456 132 K N 0.104 120.499 120.400 -0.008 0.000 3.278 132 K HA -0.240 4.081 4.320 0.002 0.000 0.270 132 K C -0.184 176.413 176.600 -0.005 0.000 0.955 132 K CA 1.561 57.844 56.287 -0.007 0.000 0.723 132 K CB -2.523 29.974 32.500 -0.005 0.000 1.382 132 K HN 0.313 nan 8.250 nan 0.000 0.461 133 M N 1.140 120.735 119.600 -0.008 0.000 2.423 133 M HA 0.468 4.949 4.480 0.002 0.000 0.335 133 M C -2.047 174.246 176.300 -0.012 0.000 1.177 133 M CA -2.214 53.083 55.300 -0.006 0.000 1.038 133 M CB 1.716 34.314 32.600 -0.004 0.000 1.641 133 M HN 0.206 nan 8.290 nan 0.000 0.455 134 P HA -0.009 nan 4.420 nan 0.000 0.260 134 P C -0.366 176.920 177.300 -0.023 0.000 1.207 134 P CA 0.249 63.334 63.100 -0.025 0.000 0.780 134 P CB -0.145 31.532 31.700 -0.038 0.000 0.789 135 E N 2.801 122.987 120.200 -0.022 0.000 2.279 135 E HA -0.263 4.089 4.350 0.002 0.000 0.205 135 E C 0.449 177.036 176.600 -0.020 0.000 1.028 135 E CA 1.620 58.007 56.400 -0.021 0.000 0.830 135 E CB -0.513 29.175 29.700 -0.019 0.000 0.736 135 E HN 0.456 nan 8.360 nan 0.000 0.478 136 D N 0.534 120.920 120.400 -0.023 0.000 2.738 136 D HA 0.023 4.665 4.640 0.002 0.000 0.246 136 D C 1.218 177.505 176.300 -0.022 0.000 1.270 136 D CA -0.412 53.575 54.000 -0.022 0.000 0.833 136 D CB 0.492 41.277 40.800 -0.025 0.000 1.040 136 D HN 0.194 nan 8.370 nan 0.000 0.487 137 L N 0.060 121.273 121.223 -0.017 0.000 2.083 137 L HA -0.104 4.237 4.340 0.002 0.000 0.209 137 L C 1.649 178.515 176.870 -0.007 0.000 1.083 137 L CA 1.395 56.230 54.840 -0.007 0.000 0.752 137 L CB -0.168 41.894 42.059 0.005 0.000 0.899 137 L HN 0.131 nan 8.230 nan 0.000 0.433 138 L N -0.662 120.550 121.223 -0.019 0.000 2.599 138 L HA 0.079 4.420 4.340 0.002 0.000 0.230 138 L C 1.592 178.428 176.870 -0.057 0.000 1.141 138 L CA 1.415 56.222 54.840 -0.055 0.000 0.877 138 L CB -1.945 40.077 42.059 -0.062 0.000 1.009 138 L HN 0.611 nan 8.230 nan 0.000 0.447 139 T N -5.597 108.938 114.554 -0.032 0.000 3.046 139 T HA 0.127 4.479 4.350 0.002 0.000 0.270 139 T C 1.114 175.802 174.700 -0.021 0.000 0.920 139 T CA -0.437 61.647 62.100 -0.026 0.000 0.874 139 T CB 0.854 69.711 68.868 -0.019 0.000 1.214 139 T HN -0.015 nan 8.240 nan 0.000 0.536 140 R N 1.253 121.739 120.500 -0.022 0.000 2.971 140 R HA 0.436 4.777 4.340 0.002 0.000 0.278 140 R C -0.522 175.767 176.300 -0.019 0.000 1.022 140 R CA 0.421 56.505 56.100 -0.027 0.000 1.187 140 R CB 0.092 30.371 30.300 -0.036 0.000 1.126 140 R HN 0.275 nan 8.270 nan 0.000 0.510 141 S N -0.138 115.547 115.700 -0.026 0.000 2.543 141 S HA 0.498 4.970 4.470 0.002 0.000 0.271 141 S C -1.421 173.164 174.600 -0.026 0.000 1.148 141 S CA -0.678 57.514 58.200 -0.013 0.000 0.914 141 S CB 1.302 64.497 63.200 -0.007 0.000 1.096 141 S HN 0.458 nan 8.310 nan 0.000 0.471 142 V N 2.050 121.963 119.914 -0.002 0.000 3.141 142 V HA 0.729 4.851 4.120 0.002 0.000 0.312 142 V C -0.589 175.548 176.094 0.071 0.000 1.157 142 V CA -1.236 61.065 62.300 0.001 0.000 1.041 142 V CB 1.801 33.620 31.823 -0.007 0.000 1.071 142 V HN 0.831 nan 8.190 nan 0.000 0.441 143 N N 0.688 119.470 118.700 0.137 0.000 2.525 143 N HA 0.253 4.994 4.740 0.002 0.000 0.271 143 N C 1.313 176.930 175.510 0.179 0.000 1.194 143 N CA -0.119 53.028 53.050 0.162 0.000 0.964 143 N CB 1.954 40.567 38.487 0.210 0.000 1.126 143 N HN 0.638 nan 8.380 nan 0.000 0.452 144 V N 1.517 121.493 119.914 0.103 0.000 2.511 144 V HA -0.238 3.884 4.120 0.002 0.000 0.257 144 V C 2.235 178.362 176.094 0.056 0.000 1.088 144 V CA 2.250 64.593 62.300 0.072 0.000 1.098 144 V CB -1.055 30.793 31.823 0.040 0.000 0.674 144 V HN 0.910 nan 8.190 nan 0.000 0.470 145 G N -1.883 106.942 108.800 0.041 0.000 2.625 145 G HA2 -0.129 3.832 3.960 0.002 0.000 0.214 145 G HA3 -0.129 3.832 3.960 0.002 0.000 0.214 145 G C 1.144 175.902 174.900 -0.236 0.000 1.132 145 G CA 0.326 45.364 45.100 -0.103 0.000 0.782 145 G HN 0.560 nan 8.290 nan 0.000 0.538 146 F N 0.305 120.260 119.950 0.007 0.000 2.746 146 F HA 0.093 4.621 4.527 0.001 0.000 0.313 146 F C 2.633 178.439 175.800 0.010 0.000 1.095 146 F CA 0.415 58.420 58.000 0.008 0.000 1.224 146 F CB 0.311 39.316 39.000 0.008 0.000 1.060 146 F HN 0.145 nan 8.300 nan 0.000 0.584 147 S N 0.276 116.079 115.700 0.173 0.000 2.389 147 S HA -0.240 4.231 4.470 0.002 0.000 0.231 147 S C 2.399 177.047 174.600 0.079 0.000 1.052 147 S CA 1.526 59.791 58.200 0.108 0.000 1.053 147 S CB -1.506 61.737 63.200 0.073 0.000 0.886 147 S HN 0.384 nan 8.310 nan 0.000 0.456 148 G N 1.897 110.730 108.800 0.054 0.000 2.739 148 G HA2 -0.055 3.906 3.960 0.002 0.000 0.216 148 G HA3 -0.055 3.906 3.960 0.002 0.000 0.216 148 G C 1.544 176.474 174.900 0.050 0.000 1.298 148 G CA 0.952 46.074 45.100 0.036 0.000 0.804 148 G HN 0.786 nan 8.290 nan 0.000 0.623 149 G N 0.086 108.922 108.800 0.061 0.000 2.479 149 G HA2 -0.110 3.851 3.960 0.002 0.000 0.220 149 G HA3 -0.110 3.851 3.960 0.002 0.000 0.220 149 G C 1.632 176.582 174.900 0.082 0.000 1.115 149 G CA 1.412 46.555 45.100 0.071 0.000 0.757 149 G HN 0.495 nan 8.290 nan 0.000 0.560 150 E N 0.587 120.847 120.200 0.101 0.000 2.047 150 E HA -0.036 4.316 4.350 0.002 0.000 0.191 150 E C 2.379 179.018 176.600 0.065 0.000 0.987 150 E CA 1.111 57.563 56.400 0.087 0.000 0.799 150 E CB -0.191 29.567 29.700 0.096 0.000 0.752 150 E HN 0.396 nan 8.360 nan 0.000 0.449 151 K N -0.024 120.410 120.400 0.056 0.000 2.032 151 K HA -0.133 4.188 4.320 0.002 0.000 0.209 151 K C 1.930 178.549 176.600 0.033 0.000 1.048 151 K CA 1.433 57.744 56.287 0.040 0.000 0.927 151 K CB 0.071 32.588 32.500 0.028 0.000 0.712 151 K HN -0.077 nan 8.250 nan 0.000 0.441 152 K N 0.440 120.862 120.400 0.037 0.000 2.097 152 K HA -0.129 4.193 4.320 0.002 0.000 0.206 152 K C 2.083 178.707 176.600 0.041 0.000 1.049 152 K CA 1.315 57.624 56.287 0.036 0.000 0.933 152 K CB -0.198 32.323 32.500 0.036 0.000 0.717 152 K HN 0.230 nan 8.250 nan 0.000 0.442 153 R N 0.804 121.332 120.500 0.045 0.000 2.081 153 R HA -0.019 4.322 4.340 0.002 0.000 0.235 153 R C 1.968 178.296 176.300 0.047 0.000 1.131 153 R CA 0.971 57.096 56.100 0.043 0.000 0.960 153 R CB -0.243 30.083 30.300 0.043 0.000 0.856 153 R HN 0.262 nan 8.270 nan 0.000 0.436 154 N N 0.742 119.476 118.700 0.056 0.000 2.309 154 N HA -0.124 4.617 4.740 0.002 0.000 0.182 154 N C 0.859 176.383 175.510 0.024 0.000 1.018 154 N CA 1.178 54.274 53.050 0.076 0.000 0.876 154 N CB -0.054 38.502 38.487 0.116 0.000 0.972 154 N HN 0.221 nan 8.380 nan 0.000 0.434 155 D N 0.721 121.130 120.400 0.015 0.000 2.137 155 D HA -0.002 4.639 4.640 0.002 0.000 0.202 155 D C 1.941 178.293 176.300 0.086 0.000 0.970 155 D CA 0.366 54.384 54.000 0.030 0.000 0.837 155 D CB -0.134 40.691 40.800 0.042 0.000 0.981 155 D HN 0.108 nan 8.370 nan 0.000 0.475 156 I N 0.575 121.185 120.570 0.067 0.000 2.315 156 I HA -0.160 4.012 4.170 0.002 0.000 0.248 156 I C 2.125 178.257 176.117 0.025 0.000 1.117 156 I CA 0.526 61.863 61.300 0.062 0.000 1.404 156 I CB -0.325 37.701 38.000 0.044 0.000 1.071 156 I HN 0.003 nan 8.210 nan 0.000 0.419 157 L N 0.062 121.300 121.223 0.024 0.000 2.083 157 L HA -0.206 4.135 4.340 0.002 0.000 0.209 157 L C 2.406 179.275 176.870 -0.002 0.000 1.083 157 L CA 1.788 56.639 54.840 0.017 0.000 0.752 157 L CB -0.718 41.368 42.059 0.045 0.000 0.899 157 L HN 0.317 nan 8.230 nan 0.000 0.433 158 Q N -1.441 118.346 119.800 -0.021 0.000 2.079 158 Q HA -0.204 4.137 4.340 0.002 0.000 0.200 158 Q C 2.260 178.066 176.000 -0.323 0.000 0.974 158 Q CA 1.848 57.595 55.803 -0.094 0.000 0.840 158 Q CB -0.212 28.447 28.738 -0.131 0.000 0.898 158 Q HN 0.528 nan 8.270 nan 0.000 0.430 159 M N -0.317 119.082 119.600 -0.335 0.000 2.229 159 M HA -0.143 4.338 4.480 0.002 0.000 0.264 159 M C 2.187 178.373 176.300 -0.190 0.000 1.063 159 M CA 1.279 56.337 55.300 -0.405 0.000 1.114 159 M CB -0.128 32.441 32.600 -0.051 0.000 1.387 159 M HN 0.258 nan 8.290 nan 0.000 0.420 160 A N -0.611 122.155 122.820 -0.090 0.000 1.898 160 A HA -0.057 4.265 4.320 0.002 0.000 0.214 160 A C 2.050 179.601 177.584 -0.055 0.000 1.183 160 A CA 1.138 53.149 52.037 -0.044 0.000 0.622 160 A CB -0.690 18.297 19.000 -0.022 0.000 0.824 160 A HN 0.295 nan 8.150 nan 0.000 0.444 161 V N 0.057 119.939 119.914 -0.053 0.000 2.667 161 V HA -0.107 4.015 4.120 0.002 0.000 0.252 161 V C 2.146 178.241 176.094 0.002 0.000 1.065 161 V CA 1.321 63.615 62.300 -0.009 0.000 1.083 161 V CB -0.571 31.289 31.823 0.062 0.000 0.692 161 V HN 0.522 nan 8.190 nan 0.000 0.468 162 L N 0.637 121.807 121.223 -0.089 0.000 2.591 162 L HA 0.103 4.445 4.340 0.002 0.000 0.228 162 L C 0.978 177.796 176.870 -0.087 0.000 1.133 162 L CA 0.277 55.057 54.840 -0.100 0.000 0.880 162 L CB -0.692 41.231 42.059 -0.226 0.000 1.033 162 L HN 0.613 nan 8.230 nan 0.000 0.450 163 E N -0.950 119.203 120.200 -0.077 0.000 2.197 163 E HA -0.197 4.154 4.350 0.002 0.000 0.184 163 E C -2.305 174.270 176.600 -0.042 0.000 1.439 163 E CA -0.369 56.007 56.400 -0.041 0.000 0.688 163 E CB -1.934 27.762 29.700 -0.006 0.000 1.090 163 E HN 0.261 nan 8.360 nan 0.000 0.341 164 P HA 0.172 nan 4.420 nan 0.000 0.284 164 P C 0.424 177.704 177.300 -0.033 0.000 1.258 164 P CA -0.516 62.562 63.100 -0.037 0.000 0.824 164 P CB 0.959 32.632 31.700 -0.046 0.000 1.038 165 E N 0.221 120.433 120.200 0.021 0.000 2.075 165 E HA 0.041 4.392 4.350 0.002 0.000 0.190 165 E C 0.139 176.709 176.600 -0.051 0.000 0.969 165 E CA 0.747 57.166 56.400 0.032 0.000 0.815 165 E CB 0.107 29.908 29.700 0.168 0.000 0.776 165 E HN 0.171 nan 8.360 nan 0.000 0.457 166 L N 0.964 122.161 121.223 -0.043 0.000 2.406 166 L HA 0.304 4.645 4.340 0.002 0.000 0.272 166 L C -1.449 175.354 176.870 -0.113 0.000 0.980 166 L CA -0.500 54.260 54.840 -0.134 0.000 0.831 166 L CB 1.453 43.468 42.059 -0.073 0.000 1.253 166 L HN -0.013 nan 8.230 nan 0.000 0.406 167 C N 5.507 124.713 119.300 -0.157 0.000 2.351 167 C HA 0.654 5.115 4.460 0.002 0.000 0.326 167 C C 0.110 175.144 174.990 0.074 0.000 1.272 167 C CA -1.232 57.835 59.018 0.082 0.000 1.650 167 C CB 0.493 28.389 27.740 0.261 0.000 2.257 167 C HN 0.549 nan 8.230 nan 0.000 0.505 168 I N 3.094 123.672 120.570 0.013 0.000 2.385 168 I HA 0.468 4.639 4.170 0.002 0.000 0.294 168 I C -0.431 175.702 176.117 0.026 0.000 0.988 168 I CA -0.337 60.961 61.300 -0.004 0.000 1.265 168 I CB 1.080 39.032 38.000 -0.080 0.000 1.388 168 I HN 0.497 nan 8.210 nan 0.000 0.480 169 L N 5.070 126.334 121.223 0.069 0.000 2.404 169 L HA 0.302 4.643 4.340 0.002 0.000 0.272 169 L C -0.382 176.518 176.870 0.050 0.000 0.980 169 L CA -0.194 54.688 54.840 0.071 0.000 0.836 169 L CB 1.490 43.623 42.059 0.124 0.000 1.238 169 L HN 0.432 nan 8.230 nan 0.000 0.408 170 D N 2.066 122.481 120.400 0.025 0.000 2.479 170 D HA 0.247 4.889 4.640 0.002 0.000 0.218 170 D C -0.242 176.078 176.300 0.035 0.000 1.131 170 D CA -0.131 53.886 54.000 0.027 0.000 0.916 170 D CB 0.761 41.567 40.800 0.011 0.000 1.022 170 D HN 0.259 nan 8.370 nan 0.000 0.515 171 E N 1.180 121.409 120.200 0.048 0.000 2.674 171 E HA 0.198 4.549 4.350 0.002 0.000 0.240 171 E C 0.262 176.899 176.600 0.061 0.000 1.213 171 E CA -0.151 56.278 56.400 0.049 0.000 1.357 171 E CB 0.164 29.895 29.700 0.051 0.000 1.467 171 E HN 0.346 nan 8.360 nan 0.000 0.448 172 S N -1.793 113.943 115.700 0.060 0.000 2.589 172 S HA 0.162 4.633 4.470 0.002 0.000 0.235 172 S C 1.089 175.732 174.600 0.073 0.000 1.051 172 S CA 0.113 58.364 58.200 0.084 0.000 0.978 172 S CB -0.292 62.956 63.200 0.080 0.000 0.929 172 S HN 0.319 nan 8.310 nan 0.000 0.523 176 L N 0.584 121.804 121.223 -0.005 0.000 4.937 176 L HA -0.148 4.193 4.340 0.002 0.000 0.422 176 L C -0.462 176.400 176.870 -0.013 0.000 1.059 176 L CA 1.120 55.953 54.840 -0.011 0.000 1.111 176 L CB -1.761 40.288 42.059 -0.015 0.000 2.033 176 L HN 0.244 nan 8.230 nan 0.000 0.708 177 D N 0.469 120.864 120.400 -0.010 0.000 2.383 177 D HA 0.172 4.813 4.640 0.002 0.000 0.275 177 D C 1.739 178.033 176.300 -0.011 0.000 1.344 177 D CA 0.654 54.645 54.000 -0.014 0.000 0.984 177 D CB 0.231 41.027 40.800 -0.006 0.000 1.104 177 D HN 0.491 nan 8.370 nan 0.000 0.524 178 I N 1.326 121.886 120.570 -0.018 0.000 2.353 178 I HA -0.164 4.008 4.170 0.002 0.000 0.248 178 I C 1.922 178.032 176.117 -0.010 0.000 1.119 178 I CA 0.666 61.957 61.300 -0.014 0.000 1.417 178 I CB -0.052 37.937 38.000 -0.018 0.000 1.078 178 I HN 0.309 nan 8.210 nan 0.000 0.421 179 D N 1.410 121.801 120.400 -0.016 0.000 2.144 179 D HA -0.134 4.507 4.640 0.002 0.000 0.200 179 D C 2.168 178.476 176.300 0.013 0.000 0.978 179 D CA 1.549 55.547 54.000 -0.003 0.000 0.833 179 D CB 0.166 40.957 40.800 -0.015 0.000 0.961 179 D HN 0.268 nan 8.370 nan 0.000 0.470 180 A N 0.430 123.257 122.820 0.011 0.000 1.855 180 A HA -0.058 4.263 4.320 0.002 0.000 0.215 180 A C 2.524 180.118 177.584 0.017 0.000 1.191 180 A CA 1.059 53.109 52.037 0.021 0.000 0.613 180 A CB -0.927 18.085 19.000 0.020 0.000 0.829 180 A HN 0.345 nan 8.150 nan 0.000 0.442 181 L N -0.929 120.300 121.223 0.011 0.000 2.079 181 L HA -0.217 4.125 4.340 0.002 0.000 0.210 181 L C 2.594 179.466 176.870 0.004 0.000 1.081 181 L CA 1.828 56.673 54.840 0.009 0.000 0.752 181 L CB -0.401 41.662 42.059 0.007 0.000 0.896 181 L HN 0.323 nan 8.230 nan 0.000 0.433 182 K N 0.133 120.535 120.400 0.003 0.000 2.147 182 K HA -0.142 4.180 4.320 0.002 0.000 0.205 182 K C 1.855 178.455 176.600 0.001 0.000 1.049 182 K CA 1.455 57.742 56.287 -0.001 0.000 0.936 182 K CB -0.222 32.279 32.500 0.002 0.000 0.722 182 K HN 0.349 nan 8.250 nan 0.000 0.446 183 V N -2.879 117.041 119.914 0.010 0.000 2.649 183 V HA -0.043 4.079 4.120 0.002 0.000 0.248 183 V C 1.833 177.930 176.094 0.005 0.000 1.054 183 V CA 1.144 63.452 62.300 0.013 0.000 1.073 183 V CB -0.259 31.580 31.823 0.028 0.000 0.699 183 V HN -0.006 nan 8.190 nan 0.000 0.463 184 V N 1.529 121.447 119.914 0.007 0.000 2.223 184 V HA -0.174 3.948 4.120 0.002 0.000 0.244 184 V C 3.220 179.299 176.094 -0.026 0.000 1.045 184 V CA 2.583 64.885 62.300 0.004 0.000 1.000 184 V CB -1.461 30.370 31.823 0.014 0.000 0.635 184 V HN 0.647 nan 8.190 nan 0.000 0.445 185 A N -0.610 122.192 122.820 -0.029 0.000 1.958 185 A HA -0.350 3.972 4.320 0.002 0.000 0.221 185 A C 2.113 179.655 177.584 -0.069 0.000 1.178 185 A CA 2.393 54.398 52.037 -0.054 0.000 0.642 185 A CB -0.732 18.244 19.000 -0.040 0.000 0.816 185 A HN 0.608 nan 8.150 nan 0.000 0.453 186 D N -0.993 119.379 120.400 -0.046 0.000 2.123 186 D HA -0.051 4.590 4.640 0.002 0.000 0.200 186 D C 2.146 178.416 176.300 -0.051 0.000 0.976 186 D CA 1.330 55.303 54.000 -0.044 0.000 0.831 186 D CB -0.356 40.430 40.800 -0.023 0.000 0.974 186 D HN 0.403 nan 8.370 nan 0.000 0.469 187 G N 0.735 109.510 108.800 -0.042 0.000 2.414 187 G HA2 -0.197 3.765 3.960 0.002 0.000 0.215 187 G HA3 -0.197 3.765 3.960 0.002 0.000 0.215 187 G C 1.917 176.765 174.900 -0.085 0.000 1.188 187 G CA 0.886 45.965 45.100 -0.035 0.000 0.783 187 G HN 0.224 nan 8.290 nan 0.000 0.537 188 V N 1.582 121.399 119.914 -0.162 0.000 2.282 188 V HA -0.311 3.810 4.120 0.002 0.000 0.249 188 V C 2.548 178.441 176.094 -0.334 0.000 1.057 188 V CA 2.344 64.407 62.300 -0.396 0.000 1.032 188 V CB -0.876 30.662 31.823 -0.476 0.000 0.645 188 V HN 0.475 nan 8.190 nan 0.000 0.447 189 N N 0.062 118.640 118.700 -0.204 0.000 2.104 189 N HA -0.162 4.579 4.740 0.002 0.000 0.190 189 N C 1.826 177.283 175.510 -0.088 0.000 1.024 189 N CA 1.507 54.472 53.050 -0.141 0.000 0.853 189 N CB -0.201 38.223 38.487 -0.105 0.000 1.008 189 N HN 0.396 nan 8.380 nan 0.000 0.424 190 S N 0.449 116.108 115.700 -0.067 0.000 2.515 190 S HA 0.061 4.532 4.470 0.002 0.000 0.231 190 S C 1.239 175.838 174.600 -0.002 0.000 0.987 190 S CA 0.631 58.814 58.200 -0.029 0.000 0.936 190 S CB 0.087 63.274 63.200 -0.021 0.000 0.766 190 S HN 0.285 nan 8.310 nan 0.000 0.528 191 L N 0.779 122.000 121.223 -0.003 0.000 3.066 191 L HA 0.322 4.664 4.340 0.002 0.000 0.265 191 L C 0.093 177.085 176.870 0.204 0.000 1.232 191 L CA -0.061 54.843 54.840 0.106 0.000 1.031 191 L CB 0.161 42.332 42.059 0.186 0.000 1.379 191 L HN -0.046 nan 8.230 nan 0.000 0.563 192 R N 1.184 121.738 120.500 0.089 0.000 2.755 192 R HA 0.130 4.471 4.340 0.002 0.000 0.268 192 R C -0.050 176.328 176.300 0.130 0.000 1.295 192 R CA -0.374 55.817 56.100 0.151 0.000 1.379 192 R CB 0.340 30.657 30.300 0.028 0.000 1.170 192 R HN 0.284 nan 8.270 nan 0.000 0.584 193 D N 0.093 120.584 120.400 0.152 0.000 2.142 193 D HA 0.055 4.696 4.640 0.002 0.000 0.293 193 D C 1.314 177.676 176.300 0.104 0.000 1.133 193 D CA 0.022 54.081 54.000 0.099 0.000 1.023 193 D CB -0.013 40.836 40.800 0.083 0.000 1.111 193 D HN 0.207 nan 8.370 nan 0.000 0.424 194 G N -2.187 106.667 108.800 0.090 0.000 3.146 194 G HA2 0.080 4.041 3.960 0.002 0.000 0.238 194 G HA3 0.080 4.041 3.960 0.002 0.000 0.238 194 G C 0.913 175.868 174.900 0.092 0.000 1.022 194 G CA -0.340 44.814 45.100 0.090 0.000 0.880 194 G HN 0.221 nan 8.290 nan 0.000 0.533 195 K N -0.133 120.315 120.400 0.080 0.000 2.370 195 K HA 0.244 4.565 4.320 0.002 0.000 0.194 195 K C 0.669 177.297 176.600 0.046 0.000 1.070 195 K CA -0.242 56.082 56.287 0.063 0.000 0.998 195 K CB 0.756 33.282 32.500 0.043 0.000 0.911 195 K HN 0.010 nan 8.250 nan 0.000 0.533 196 R N 1.036 121.561 120.500 0.042 0.000 2.410 196 R HA 0.271 4.612 4.340 0.002 0.000 0.288 196 R C -0.534 175.704 176.300 -0.104 0.000 1.051 196 R CA -0.014 56.038 56.100 -0.080 0.000 1.021 196 R CB 1.546 31.771 30.300 -0.125 0.000 1.032 196 R HN -0.106 nan 8.270 nan 0.000 0.481 197 S N 1.816 117.344 115.700 -0.286 0.000 2.566 197 S HA 0.639 5.110 4.470 0.002 0.000 0.298 197 S C -1.235 173.088 174.600 -0.461 0.000 1.083 197 S CA -0.653 57.464 58.200 -0.139 0.000 0.978 197 S CB 0.970 64.165 63.200 -0.008 0.000 1.073 197 S HN 0.333 nan 8.310 nan 0.000 0.491 198 F N 1.066 121.088 119.950 0.119 0.000 2.565 198 F HA 0.593 5.121 4.527 0.002 0.000 0.313 198 F C -0.297 175.566 175.800 0.106 0.000 1.091 198 F CA -0.815 57.249 58.000 0.106 0.000 0.915 198 F CB 1.322 40.391 39.000 0.115 0.000 1.208 198 F HN 0.276 nan 8.300 nan 0.000 0.453 199 I N 4.542 125.253 120.570 0.235 0.000 2.437 199 I HA 0.372 4.544 4.170 0.002 0.000 0.279 199 I C -0.931 175.288 176.117 0.170 0.000 1.028 199 I CA -0.299 61.098 61.300 0.163 0.000 1.142 199 I CB 1.139 39.162 38.000 0.037 0.000 1.266 199 I HN 0.454 nan 8.210 nan 0.000 0.461 200 I N 6.790 127.476 120.570 0.194 0.000 2.321 200 I HA 0.326 4.497 4.170 0.002 0.000 0.291 200 I C -0.148 176.045 176.117 0.127 0.000 0.998 200 I CA -0.772 60.616 61.300 0.147 0.000 1.227 200 I CB 1.598 39.678 38.000 0.133 0.000 1.368 200 I HN 0.170 nan 8.210 nan 0.000 0.466 201 V N 4.604 124.574 119.914 0.094 0.000 2.472 201 V HA 0.669 4.791 4.120 0.002 0.000 0.290 201 V C 0.079 176.222 176.094 0.081 0.000 1.037 201 V CA -0.368 61.981 62.300 0.082 0.000 0.908 201 V CB 1.560 33.415 31.823 0.053 0.000 0.985 201 V HN 0.832 nan 8.190 nan 0.000 0.454 202 T N 1.198 115.808 114.554 0.093 0.000 3.159 202 T HA 0.333 4.684 4.350 0.002 0.000 0.343 202 T C 0.038 174.833 174.700 0.158 0.000 1.364 202 T CA -0.375 61.790 62.100 0.108 0.000 1.102 202 T CB 1.512 70.436 68.868 0.094 0.000 1.263 202 T HN 0.875 nan 8.240 nan 0.000 0.477 203 H N 2.621 121.718 119.070 0.043 0.000 2.388 203 H HA 0.246 4.804 4.556 0.002 0.000 0.304 203 H C 1.175 176.529 175.328 0.044 0.000 1.049 203 H CA 0.854 56.929 56.048 0.046 0.000 1.371 203 H CB 0.123 29.909 29.762 0.040 0.000 1.436 203 H HN 0.794 nan 8.280 nan 0.000 0.544 204 Y N 1.406 121.758 120.300 0.087 0.000 2.532 204 Y HA 0.483 5.034 4.550 0.002 0.000 0.337 204 Y C 0.636 176.557 175.900 0.035 0.000 1.274 204 Y CA -0.191 57.908 58.100 -0.003 0.000 1.817 204 Y CB -1.821 36.630 38.460 -0.015 0.000 1.769 204 Y HN 0.598 nan 8.280 nan 0.000 0.447 205 Q N 1.475 121.306 119.800 0.051 0.000 2.371 205 Q HA 0.496 4.838 4.340 0.002 0.000 0.254 205 Q C 0.863 176.882 176.000 0.032 0.000 1.264 205 Q CA 0.643 56.478 55.803 0.054 0.000 0.904 205 Q CB -0.404 28.373 28.738 0.064 0.000 1.507 205 Q HN 1.573 nan 8.270 nan 0.000 0.495 206 R N 0.680 121.197 120.500 0.028 0.000 2.880 206 R HA 0.429 4.770 4.340 0.002 0.000 0.156 206 R C 2.066 178.376 176.300 0.016 0.000 0.884 206 R CA 1.405 57.516 56.100 0.018 0.000 1.623 206 R CB -1.110 29.195 30.300 0.008 0.000 1.687 206 R HN 1.482 nan 8.270 nan 0.000 0.538 207 I N 1.687 122.268 120.570 0.018 0.000 2.916 207 I HA 0.421 4.592 4.170 0.002 0.000 0.267 207 I C 2.850 178.971 176.117 0.008 0.000 1.263 207 I CA 1.897 63.203 61.300 0.010 0.000 1.471 207 I CB -1.552 36.456 38.000 0.014 0.000 1.089 207 I HN 0.692 nan 8.210 nan 0.000 0.468 208 L N 0.472 121.708 121.223 0.023 0.000 2.046 208 L HA 0.024 4.365 4.340 0.002 0.000 0.208 208 L C 2.290 179.170 176.870 0.016 0.000 1.077 208 L CA 2.727 57.584 54.840 0.029 0.000 0.747 208 L CB -2.099 39.991 42.059 0.052 0.000 0.896 208 L HN 0.770 nan 8.230 nan 0.000 0.432 209 D N -2.547 117.865 120.400 0.019 0.000 2.395 209 D HA 0.357 4.998 4.640 0.002 0.000 0.250 209 D C 1.119 177.410 176.300 -0.015 0.000 1.203 209 D CA 1.073 55.080 54.000 0.012 0.000 0.872 209 D CB -1.057 39.756 40.800 0.021 0.000 0.941 209 D HN 1.245 nan 8.370 nan 0.000 0.504 210 Y N -0.844 119.439 120.300 -0.028 0.000 2.435 210 Y HA 0.475 5.026 4.550 0.002 0.000 0.270 210 Y C 1.876 177.736 175.900 -0.067 0.000 1.093 210 Y CA 0.486 58.562 58.100 -0.040 0.000 1.226 210 Y CB 0.047 38.491 38.460 -0.026 0.000 1.289 210 Y HN 0.510 nan 8.280 nan 0.000 0.529 211 I N -3.817 116.704 120.570 -0.082 0.000 4.624 211 I HA 0.608 4.779 4.170 0.002 0.000 0.327 211 I C 1.080 177.093 176.117 -0.174 0.000 1.295 211 I CA 0.456 61.686 61.300 -0.116 0.000 1.267 211 I CB 0.783 38.720 38.000 -0.104 0.000 1.249 211 I HN 0.189 nan 8.210 nan 0.000 0.440 212 K N 1.304 121.586 120.400 -0.195 0.000 4.854 212 K HA -0.108 4.214 4.320 0.002 0.000 0.338 212 K C -2.575 173.853 176.600 -0.286 0.000 1.013 212 K CA 0.877 56.929 56.287 -0.391 0.000 1.072 212 K CB -3.177 28.915 32.500 -0.679 0.000 1.642 212 K HN 0.500 nan 8.250 nan 0.000 0.426 213 P HA 0.153 nan 4.420 nan 0.000 0.271 213 P C 0.405 177.680 177.300 -0.042 0.000 1.233 213 P CA -0.214 62.876 63.100 -0.018 0.000 0.789 213 P CB 0.625 32.357 31.700 0.053 0.000 0.951 214 D N -0.822 119.522 120.400 -0.093 0.000 2.240 214 D HA -0.005 4.636 4.640 0.002 0.000 0.206 214 D C 0.033 175.886 176.300 -0.745 0.000 0.963 214 D CA 1.548 55.331 54.000 -0.362 0.000 0.863 214 D CB 0.163 40.763 40.800 -0.334 0.000 0.973 214 D HN 0.399 nan 8.370 nan 0.000 0.501 215 Y N -0.503 119.702 120.300 -0.158 0.000 2.581 215 Y HA 0.446 4.997 4.550 0.002 0.000 0.345 215 Y C -0.352 175.366 175.900 -0.302 0.000 1.036 215 Y CA -1.065 56.843 58.100 -0.320 0.000 1.042 215 Y CB 2.201 40.300 38.460 -0.602 0.000 1.289 215 Y HN -0.411 nan 8.280 nan 0.000 0.471 216 V N 1.605 121.347 119.914 -0.287 0.000 2.686 216 V HA 0.457 4.578 4.120 0.002 0.000 0.306 216 V C -1.378 174.460 176.094 -0.427 0.000 1.065 216 V CA -1.037 61.132 62.300 -0.219 0.000 0.894 216 V CB 1.764 33.546 31.823 -0.069 0.000 1.004 216 V HN 0.787 nan 8.190 nan 0.000 0.424 217 H N 1.916 121.045 119.070 0.099 0.000 2.538 217 H HA 0.701 5.258 4.556 0.002 0.000 0.353 217 H C -0.693 174.674 175.328 0.064 0.000 1.109 217 H CA -0.766 55.329 56.048 0.078 0.000 1.192 217 H CB 2.042 31.860 29.762 0.094 0.000 1.555 217 H HN 0.413 nan 8.280 nan 0.000 0.518 218 V N 4.138 124.139 119.914 0.145 0.000 2.383 218 V HA 0.163 4.284 4.120 0.002 0.000 0.275 218 V C -0.067 176.103 176.094 0.126 0.000 1.036 218 V CA -0.522 61.844 62.300 0.110 0.000 0.889 218 V CB 1.059 32.917 31.823 0.059 0.000 0.985 218 V HN 0.581 nan 8.190 nan 0.000 0.459 219 L N 5.754 127.050 121.223 0.120 0.000 2.282 219 L HA 0.581 4.923 4.340 0.002 0.000 0.288 219 L C -1.328 175.631 176.870 0.149 0.000 1.033 219 L CA -0.556 54.345 54.840 0.100 0.000 0.807 219 L CB 1.185 43.271 42.059 0.046 0.000 1.209 219 L HN 0.710 nan 8.230 nan 0.000 0.423 220 Y N 3.674 123.980 120.300 0.010 0.000 2.396 220 Y HA 0.209 4.760 4.550 0.002 0.000 0.332 220 Y C -0.391 175.510 175.900 0.001 0.000 1.034 220 Y CA -0.894 57.214 58.100 0.013 0.000 1.057 220 Y CB 1.318 39.804 38.460 0.043 0.000 1.220 220 Y HN 0.678 nan 8.280 nan 0.000 0.440 221 Q N 4.362 123.826 119.800 -0.561 0.000 2.431 221 Q HA -0.229 4.113 4.340 0.002 0.000 0.344 221 Q C 0.985 176.892 176.000 -0.154 0.000 1.384 221 Q CA 1.216 56.800 55.803 -0.365 0.000 0.984 221 Q CB -1.482 27.044 28.738 -0.352 0.000 1.204 221 Q HN 1.366 nan 8.270 nan 0.000 0.392 222 G N 0.023 108.743 108.800 -0.134 0.000 2.225 222 G HA2 -0.332 3.629 3.960 0.002 0.000 0.267 222 G HA3 -0.332 3.629 3.960 0.002 0.000 0.267 222 G C -0.168 174.685 174.900 -0.078 0.000 1.024 222 G CA 0.527 45.565 45.100 -0.103 0.000 0.784 222 G HN 0.290 nan 8.290 nan 0.000 0.507 223 R N -0.493 119.988 120.500 -0.031 0.000 2.548 223 R HA 0.341 4.682 4.340 0.002 0.000 0.280 223 R C 0.018 176.342 176.300 0.039 0.000 1.061 223 R CA -1.024 55.073 56.100 -0.005 0.000 0.915 223 R CB 0.941 31.252 30.300 0.019 0.000 1.210 223 R HN 0.106 nan 8.270 nan 0.000 0.442 224 I N 4.236 124.824 120.570 0.029 0.000 2.581 224 I HA -0.050 4.122 4.170 0.002 0.000 0.285 224 I C 1.627 177.787 176.117 0.072 0.000 1.129 224 I CA 0.359 61.700 61.300 0.068 0.000 1.397 224 I CB 0.663 38.704 38.000 0.069 0.000 1.399 224 I HN 0.360 nan 8.210 nan 0.000 0.537 225 V N 6.424 126.389 119.914 0.084 0.000 2.685 225 V HA 0.004 4.125 4.120 0.002 0.000 0.244 225 V C 0.747 176.854 176.094 0.022 0.000 1.054 225 V CA 1.167 63.503 62.300 0.060 0.000 1.076 225 V CB -0.055 31.810 31.823 0.071 0.000 0.725 225 V HN 0.798 nan 8.190 nan 0.000 0.467 226 K N 0.170 120.584 120.400 0.024 0.000 2.556 226 K HA 0.581 4.902 4.320 0.002 0.000 0.274 226 K C -1.389 175.217 176.600 0.011 0.000 0.966 226 K CA 0.049 56.328 56.287 -0.013 0.000 0.865 226 K CB 2.300 34.754 32.500 -0.077 0.000 1.444 226 K HN 0.181 nan 8.250 nan 0.000 0.433 227 S N 0.261 115.952 115.700 -0.015 0.000 2.556 227 S HA 0.824 5.295 4.470 0.002 0.000 0.280 227 S C -0.484 174.079 174.600 -0.062 0.000 1.141 227 S CA -0.371 57.795 58.200 -0.056 0.000 0.883 227 S CB 1.206 64.396 63.200 -0.016 0.000 1.103 227 S HN 1.055 nan 8.310 nan 0.000 0.453 228 G N 1.346 110.090 108.800 -0.093 0.000 2.896 228 G HA2 0.654 4.615 3.960 0.002 0.000 0.247 228 G HA3 0.654 4.615 3.960 0.002 0.000 0.247 228 G C -1.485 173.365 174.900 -0.084 0.000 1.187 228 G CA -0.461 44.601 45.100 -0.063 0.000 0.837 228 G HN 0.676 nan 8.290 nan 0.000 0.559 229 D N -0.027 120.286 120.400 -0.144 0.000 2.342 229 D HA 0.254 4.895 4.640 0.002 0.000 0.284 229 D C 1.221 177.432 176.300 -0.148 0.000 1.198 229 D CA -0.263 53.619 54.000 -0.197 0.000 1.061 229 D CB -0.261 40.367 40.800 -0.288 0.000 1.130 229 D HN 0.361 nan 8.370 nan 0.000 0.541 230 F N -1.626 118.239 119.950 -0.142 0.000 2.773 230 F HA 0.250 4.779 4.527 0.002 0.000 0.304 230 F C 1.439 177.194 175.800 -0.076 0.000 1.129 230 F CA 0.209 58.148 58.000 -0.101 0.000 1.378 230 F CB -0.707 38.236 39.000 -0.094 0.000 1.095 230 F HN 0.154 nan 8.300 nan 0.000 0.565 231 T N -2.674 111.542 114.554 -0.563 0.000 3.014 231 T HA 0.073 4.425 4.350 0.002 0.000 0.250 231 T C 1.812 176.380 174.700 -0.219 0.000 1.060 231 T CA 0.171 62.014 62.100 -0.428 0.000 1.040 231 T CB -0.356 68.211 68.868 -0.501 0.000 0.971 231 T HN 0.338 nan 8.240 nan 0.000 0.497 232 L N 3.040 124.151 121.223 -0.187 0.000 2.085 232 L HA -0.172 4.169 4.340 0.002 0.000 0.218 232 L C 2.476 179.286 176.870 -0.101 0.000 1.080 232 L CA 2.469 57.230 54.840 -0.131 0.000 0.776 232 L CB -1.365 40.628 42.059 -0.110 0.000 0.891 232 L HN 0.411 nan 8.230 nan 0.000 0.437 233 V N -1.245 118.624 119.914 -0.075 0.000 2.282 233 V HA -0.261 3.860 4.120 0.002 0.000 0.249 233 V C 3.078 179.137 176.094 -0.058 0.000 1.057 233 V CA 2.847 65.117 62.300 -0.051 0.000 1.032 233 V CB -2.047 29.766 31.823 -0.017 0.000 0.645 233 V HN 0.498 nan 8.190 nan 0.000 0.447 234 K N 0.421 120.781 120.400 -0.067 0.000 2.031 234 K HA -0.136 4.185 4.320 0.002 0.000 0.205 234 K C 2.307 178.868 176.600 -0.066 0.000 1.049 234 K CA 1.674 57.925 56.287 -0.061 0.000 0.939 234 K CB -1.067 31.393 32.500 -0.067 0.000 0.717 234 K HN 0.700 nan 8.250 nan 0.000 0.438 235 Q N 0.006 119.753 119.800 -0.088 0.000 2.152 235 Q HA -0.158 4.183 4.340 0.002 0.000 0.206 235 Q C 2.171 178.130 176.000 -0.068 0.000 0.985 235 Q CA 1.748 57.502 55.803 -0.082 0.000 0.863 235 Q CB -0.342 28.334 28.738 -0.104 0.000 0.904 235 Q HN 0.624 nan 8.270 nan 0.000 0.422 236 L N 0.299 121.473 121.223 -0.082 0.000 2.027 236 L HA -0.142 4.199 4.340 0.002 0.000 0.206 236 L C 2.262 179.102 176.870 -0.049 0.000 1.074 236 L CA 1.342 56.132 54.840 -0.083 0.000 0.745 236 L CB -0.429 41.551 42.059 -0.131 0.000 0.898 236 L HN 0.266 nan 8.230 nan 0.000 0.433 237 E N 0.007 120.175 120.200 -0.053 0.000 2.401 237 E HA -0.205 4.146 4.350 0.002 0.000 0.199 237 E C 1.655 178.250 176.600 -0.008 0.000 1.023 237 E CA 0.840 57.221 56.400 -0.032 0.000 0.859 237 E CB 0.053 29.739 29.700 -0.023 0.000 0.780 237 E HN 0.603 nan 8.360 nan 0.000 0.523 238 E N 0.359 120.555 120.200 -0.006 0.000 2.251 238 E HA -0.015 4.337 4.350 0.002 0.000 0.194 238 E C 1.622 178.241 176.600 0.031 0.000 0.964 238 E CA 0.121 56.524 56.400 0.004 0.000 0.868 238 E CB 0.255 29.948 29.700 -0.011 0.000 0.828 238 E HN 0.171 nan 8.360 nan 0.000 0.481 239 Q N -0.006 119.827 119.800 0.056 0.000 2.444 239 Q HA 0.076 4.418 4.340 0.002 0.000 0.206 239 Q C 0.353 176.503 176.000 0.251 0.000 0.948 239 Q CA 0.463 56.345 55.803 0.132 0.000 0.946 239 Q CB 0.772 29.565 28.738 0.092 0.000 1.027 239 Q HN 0.321 nan 8.270 nan 0.000 0.513 240 G N 0.625 109.501 108.800 0.127 0.000 2.303 240 G HA2 -0.260 3.702 3.960 0.002 0.000 0.260 240 G HA3 -0.260 3.702 3.960 0.002 0.000 0.260 240 G C -0.391 174.348 174.900 -0.269 0.000 1.106 240 G CA -0.235 44.863 45.100 -0.003 0.000 0.900 240 G HN 0.405 nan 8.290 nan 0.000 0.495 241 Y N -1.301 118.829 120.300 -0.282 0.000 2.830 241 Y HA 0.380 4.931 4.550 0.002 0.000 0.248 241 Y C 2.076 177.396 175.900 -0.967 0.000 1.119 241 Y CA -0.086 57.472 58.100 -0.904 0.000 1.164 241 Y CB 0.344 38.383 38.460 -0.702 0.000 1.237 241 Y HN 0.289 nan 8.280 nan 0.000 0.598 242 G N 0.827 109.377 108.800 -0.416 0.000 2.448 242 G HA2 -0.234 3.727 3.960 0.002 0.000 0.219 242 G HA3 -0.234 3.727 3.960 0.002 0.000 0.219 242 G C 1.364 176.162 174.900 -0.170 0.000 1.127 242 G CA 1.026 46.000 45.100 -0.211 0.000 0.766 242 G HN 0.656 nan 8.290 nan 0.000 0.552 243 W N 0.491 121.804 121.300 0.021 0.000 2.364 243 W HA 0.177 4.838 4.660 0.002 0.000 0.281 243 W C 0.997 177.538 176.519 0.037 0.000 1.219 243 W CA -0.374 56.981 57.345 0.016 0.000 1.220 243 W CB -1.377 28.075 29.460 -0.013 0.000 1.127 243 W HN 0.017 nan 8.180 nan 0.000 0.556 244 L N 0.000 121.118 121.223 -0.175 0.000 2.949 244 L HA 0.000 4.341 4.340 0.002 0.000 0.249 244 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 244 L CB 0.000 41.907 42.059 -0.253 0.000 0.961 244 L HN 0.000 nan 8.230 nan 0.000 0.502