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 1aw2_1_A DATA FIRST_RESID 2 DATA SEQUENCE RHPVVMGNWK LNGSKEMVVD LLNGLNAELE GVTGVDVAVA PPALFVDLAE DATA SEQUENCE RTLTEAGSAI ILGAQNTDLN NSGAFTGDMS PAMLKEFGAT HIIIGHSERR DATA SEQUENCE EYHAESDEFV AKKFAFLKEN GLTPVLCIGE SDAQNEAGET MAVCARQLDA DATA SEQUENCE VINTQGVEAL EGAIIAYEPI WAIGTGKAAT AEDAQRIHAQ IRAHIAEKSE DATA SEQUENCE AVAKNVVIQY GGSVKPENAA AYFAQPDIDG ALVGGAALDA KSFAAIAKAA DATA SEQUENCE AEAKA 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.357 176.300 0.094 0.000 0.893 2 R CA 0.000 56.151 56.100 0.085 0.000 0.921 2 R CB 0.000 30.347 30.300 0.078 0.000 0.687 3 H N 4.396 123.475 119.070 0.015 0.000 2.767 3 H HA 0.245 4.800 4.556 -0.001 0.000 0.316 3 H C -1.957 173.367 175.328 -0.006 0.000 1.059 3 H CA -1.009 55.039 56.048 -0.000 0.000 1.461 3 H CB 0.997 30.760 29.762 0.002 0.000 1.475 3 H HN 0.223 nan 8.280 nan 0.000 0.531 4 P HA 0.059 nan 4.420 nan 0.000 0.275 4 P C -1.072 176.102 177.300 -0.209 0.000 1.228 4 P CA -0.285 62.660 63.100 -0.258 0.000 0.786 4 P CB 1.411 32.899 31.700 -0.353 0.000 0.927 5 V N 3.123 122.987 119.914 -0.084 0.000 2.483 5 V HA 0.252 4.372 4.120 -0.001 0.000 0.297 5 V C 0.086 176.169 176.094 -0.018 0.000 1.027 5 V CA -0.706 61.583 62.300 -0.018 0.000 0.855 5 V CB 2.151 34.022 31.823 0.080 0.000 0.995 5 V HN 0.269 nan 8.190 nan 0.000 0.424 6 V N 6.173 126.063 119.914 -0.040 0.000 2.378 6 V HA 0.527 4.646 4.120 -0.001 0.000 0.288 6 V C -0.197 175.992 176.094 0.157 0.000 1.016 6 V CA -0.310 61.997 62.300 0.011 0.000 0.840 6 V CB 1.565 33.288 31.823 -0.167 0.000 0.994 6 V HN 0.926 nan 8.190 nan 0.000 0.431 7 M N 4.468 124.213 119.600 0.242 0.000 2.311 7 M HA 0.758 5.237 4.480 -0.001 0.000 0.325 7 M C 0.207 176.687 176.300 0.299 0.000 1.061 7 M CA -0.225 55.227 55.300 0.253 0.000 0.957 7 M CB 1.670 34.350 32.600 0.134 0.000 1.646 7 M HN 0.680 nan 8.290 nan 0.000 0.434 8 G N 3.043 111.934 108.800 0.153 0.000 2.329 8 G HA2 0.232 4.191 3.960 -0.001 0.000 0.309 8 G HA3 0.232 4.191 3.960 -0.001 0.000 0.309 8 G C -0.971 173.903 174.900 -0.044 0.000 1.110 8 G CA -0.491 44.516 45.100 -0.156 0.000 0.923 8 G HN 0.739 nan 8.290 nan 0.000 0.430 9 N N 2.490 121.208 118.700 0.030 0.000 2.437 9 N HA 0.106 4.846 4.740 -0.001 0.000 0.243 9 N C 0.463 176.061 175.510 0.147 0.000 1.041 9 N CA -1.098 51.962 53.050 0.017 0.000 0.940 9 N CB 0.541 39.029 38.487 0.001 0.000 1.133 9 N HN 0.493 nan 8.380 nan 0.000 0.506 10 W N 3.820 125.036 121.300 -0.140 0.000 2.937 10 W HA 0.166 4.825 4.660 -0.002 0.000 0.245 10 W C 1.030 177.489 176.519 -0.100 0.000 1.306 10 W CA -0.404 56.861 57.345 -0.133 0.000 1.470 10 W CB -0.783 28.601 29.460 -0.128 0.000 1.132 10 W HN 0.544 nan 8.180 nan 0.000 0.675 11 K N -1.038 119.430 120.400 0.113 0.000 2.128 11 K HA -0.301 4.018 4.320 -0.001 0.000 0.209 11 K C -0.078 176.570 176.600 0.080 0.000 1.577 11 K CA 1.007 57.317 56.287 0.038 0.000 0.659 11 K CB -1.565 30.937 32.500 0.003 0.000 0.684 11 K HN -0.176 nan 8.250 nan 0.000 0.906 12 L N 3.042 124.296 121.223 0.053 0.000 2.511 12 L HA 0.133 4.472 4.340 -0.001 0.000 0.239 12 L C -0.728 176.178 176.870 0.060 0.000 1.400 12 L CA 0.762 55.640 54.840 0.064 0.000 1.226 12 L CB -1.300 40.783 42.059 0.039 0.000 1.475 12 L HN 0.289 nan 8.230 nan 0.000 0.428 13 N N 1.314 120.066 118.700 0.087 0.000 2.260 13 N HA 0.827 5.566 4.740 -0.001 0.000 0.293 13 N C -0.445 175.081 175.510 0.027 0.000 1.058 13 N CA -0.250 52.809 53.050 0.014 0.000 0.824 13 N CB 2.430 40.871 38.487 -0.076 0.000 1.551 13 N HN 0.278 nan 8.380 nan 0.000 0.475 14 G N -0.366 108.369 108.800 -0.108 0.000 2.358 14 G HA2 0.384 4.343 3.960 -0.001 0.000 0.303 14 G HA3 0.384 4.343 3.960 -0.001 0.000 0.303 14 G C -1.751 172.855 174.900 -0.491 0.000 1.537 14 G CA -0.407 44.474 45.100 -0.364 0.000 0.928 14 G HN 0.627 nan 8.290 nan 0.000 0.656 15 S N -0.830 114.353 115.700 -0.861 0.000 2.597 15 S HA 0.507 4.976 4.470 -0.001 0.000 0.274 15 S C 0.868 175.204 174.600 -0.440 0.000 1.132 15 S CA 0.158 58.099 58.200 -0.433 0.000 0.835 15 S CB 1.340 64.436 63.200 -0.174 0.000 1.092 15 S HN 0.793 nan 8.310 nan 0.000 0.457 16 K N 0.966 121.352 120.400 -0.023 0.000 2.032 16 K HA -0.143 4.176 4.320 -0.001 0.000 0.209 16 K C 1.420 177.999 176.600 -0.035 0.000 1.048 16 K CA 2.321 58.641 56.287 0.055 0.000 0.927 16 K CB -0.242 32.344 32.500 0.143 0.000 0.712 16 K HN 0.630 nan 8.250 nan 0.000 0.441 17 E N 0.589 120.759 120.200 -0.049 0.000 2.107 17 E HA -0.134 4.216 4.350 -0.001 0.000 0.191 17 E C 1.836 178.381 176.600 -0.093 0.000 0.982 17 E CA 0.876 57.245 56.400 -0.052 0.000 0.809 17 E CB -0.145 29.531 29.700 -0.040 0.000 0.756 17 E HN 0.205 nan 8.360 nan 0.000 0.459 18 M N 0.799 120.306 119.600 -0.156 0.000 2.132 18 M HA -0.119 4.360 4.480 -0.001 0.000 0.263 18 M C 1.912 178.082 176.300 -0.217 0.000 1.065 18 M CA 1.285 56.460 55.300 -0.209 0.000 1.122 18 M CB -0.057 32.376 32.600 -0.278 0.000 1.365 18 M HN 0.098 nan 8.290 nan 0.000 0.411 19 V N 0.393 120.178 119.914 -0.214 0.000 2.332 19 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 19 V C 2.593 178.699 176.094 0.020 0.000 1.055 19 V CA 1.898 64.165 62.300 -0.055 0.000 1.038 19 V CB -1.188 30.619 31.823 -0.027 0.000 0.651 19 V HN 0.601 nan 8.190 nan 0.000 0.450 20 V N -0.810 119.101 119.914 -0.004 0.000 2.591 20 V HA -0.149 3.971 4.120 -0.001 0.000 0.249 20 V C 2.076 178.172 176.094 0.003 0.000 1.053 20 V CA 2.210 64.522 62.300 0.020 0.000 1.068 20 V CB -0.523 31.315 31.823 0.025 0.000 0.689 20 V HN 0.473 nan 8.190 nan 0.000 0.462 21 D N 0.447 120.829 120.400 -0.031 0.000 2.097 21 D HA -0.131 4.508 4.640 -0.001 0.000 0.195 21 D C 1.999 178.278 176.300 -0.034 0.000 0.989 21 D CA 1.855 55.834 54.000 -0.035 0.000 0.827 21 D CB -0.344 40.422 40.800 -0.057 0.000 0.966 21 D HN 0.503 nan 8.370 nan 0.000 0.456 22 L N 0.668 121.849 121.223 -0.069 0.000 2.012 22 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 22 L C 2.162 179.055 176.870 0.038 0.000 1.073 22 L CA 1.483 56.282 54.840 -0.069 0.000 0.748 22 L CB -0.580 41.344 42.059 -0.224 0.000 0.891 22 L HN 0.031 nan 8.230 nan 0.000 0.431 23 L N -0.835 120.443 121.223 0.092 0.000 2.141 23 L HA -0.184 4.156 4.340 -0.001 0.000 0.209 23 L C 2.145 179.064 176.870 0.081 0.000 1.094 23 L CA 1.525 56.441 54.840 0.127 0.000 0.763 23 L CB -0.609 41.534 42.059 0.140 0.000 0.908 23 L HN 0.431 nan 8.230 nan 0.000 0.437 24 N N -0.377 118.355 118.700 0.052 0.000 2.171 24 N HA -0.104 4.635 4.740 -0.001 0.000 0.184 24 N C 1.906 177.437 175.510 0.035 0.000 1.021 24 N CA 0.913 53.986 53.050 0.039 0.000 0.854 24 N CB -0.134 38.368 38.487 0.025 0.000 0.994 24 N HN 0.289 nan 8.380 nan 0.000 0.426 25 G N 0.939 109.757 108.800 0.029 0.000 2.403 25 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.216 25 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.216 25 G C 1.413 176.340 174.900 0.046 0.000 1.154 25 G CA 0.218 45.335 45.100 0.027 0.000 0.784 25 G HN 0.104 nan 8.290 nan 0.000 0.538 26 L N 1.450 122.716 121.223 0.070 0.000 2.017 26 L HA 0.000 4.339 4.340 -0.001 0.000 0.208 26 L C 2.265 179.185 176.870 0.083 0.000 1.073 26 L CA 2.237 57.141 54.840 0.107 0.000 0.745 26 L CB -0.919 41.242 42.059 0.169 0.000 0.894 26 L HN 0.303 nan 8.230 nan 0.000 0.432 27 N N -0.848 117.895 118.700 0.072 0.000 2.381 27 N HA -0.114 4.625 4.740 -0.001 0.000 0.182 27 N C 1.642 177.174 175.510 0.036 0.000 1.025 27 N CA 1.146 54.227 53.050 0.053 0.000 0.888 27 N CB -0.029 38.487 38.487 0.049 0.000 0.965 27 N HN 0.478 nan 8.380 nan 0.000 0.438 28 A N 0.277 123.117 122.820 0.034 0.000 1.930 28 A HA 0.011 4.330 4.320 -0.001 0.000 0.215 28 A C 1.946 179.543 177.584 0.021 0.000 1.176 28 A CA 0.840 52.891 52.037 0.024 0.000 0.632 28 A CB -0.306 18.707 19.000 0.021 0.000 0.819 28 A HN 0.256 nan 8.150 nan 0.000 0.445 29 E N 0.085 120.301 120.200 0.026 0.000 2.204 29 E HA -0.042 4.307 4.350 -0.001 0.000 0.194 29 E C 1.271 177.878 176.600 0.012 0.000 0.989 29 E CA 0.651 57.063 56.400 0.021 0.000 0.824 29 E CB -0.165 29.553 29.700 0.029 0.000 0.756 29 E HN 0.621 nan 8.360 nan 0.000 0.477 30 L N 0.631 121.862 121.223 0.014 0.000 2.685 30 L HA 0.105 4.444 4.340 -0.001 0.000 0.233 30 L C 1.991 178.863 176.870 0.003 0.000 1.173 30 L CA -0.096 54.745 54.840 0.002 0.000 0.961 30 L CB -0.025 42.036 42.059 0.003 0.000 1.217 30 L HN 0.044 nan 8.230 nan 0.000 0.478 31 E N 1.319 121.523 120.200 0.007 0.000 2.113 31 E HA -0.265 4.085 4.350 -0.001 0.000 0.210 31 E C 1.923 178.526 176.600 0.004 0.000 1.040 31 E CA 1.856 58.261 56.400 0.007 0.000 0.847 31 E CB -0.026 29.678 29.700 0.008 0.000 0.755 31 E HN 0.524 nan 8.360 nan 0.000 0.459 32 G N -0.441 108.360 108.800 0.001 0.000 2.986 32 G HA2 0.097 4.056 3.960 -0.001 0.000 0.213 32 G HA3 0.097 4.056 3.960 -0.001 0.000 0.213 32 G C 0.171 175.070 174.900 -0.001 0.000 1.156 32 G CA -0.131 44.970 45.100 0.001 0.000 0.763 32 G HN 0.085 nan 8.290 nan 0.000 0.547 33 V N 2.142 122.053 119.914 -0.006 0.000 2.493 33 V HA 0.287 4.407 4.120 -0.001 0.000 0.292 33 V C 1.348 177.441 176.094 -0.003 0.000 1.016 33 V CA 1.407 63.699 62.300 -0.013 0.000 1.097 33 V CB 0.741 32.547 31.823 -0.029 0.000 0.947 33 V HN 0.416 nan 8.190 nan 0.000 0.479 34 T N -0.052 114.506 114.554 0.007 0.000 3.186 34 T HA 0.172 4.521 4.350 -0.001 0.000 0.292 34 T C 1.104 175.858 174.700 0.090 0.000 0.915 34 T CA 0.491 62.613 62.100 0.037 0.000 0.902 34 T CB 0.224 69.110 68.868 0.031 0.000 1.192 34 T HN 0.715 nan 8.240 nan 0.000 0.563 35 G N 1.646 110.473 108.800 0.044 0.000 3.609 35 G HA2 0.532 4.491 3.960 -0.001 0.000 0.280 35 G HA3 0.532 4.491 3.960 -0.001 0.000 0.280 35 G C -0.195 174.575 174.900 -0.217 0.000 1.155 35 G CA -0.205 44.926 45.100 0.053 0.000 0.876 35 G HN 0.636 nan 8.290 nan 0.000 0.535 36 V N -1.742 118.081 119.914 -0.153 0.000 2.969 36 V HA 0.391 4.510 4.120 -0.001 0.000 0.304 36 V C -1.674 174.396 176.094 -0.040 0.000 1.192 36 V CA -1.496 60.631 62.300 -0.289 0.000 0.962 36 V CB 2.273 33.956 31.823 -0.234 0.000 1.045 36 V HN -0.072 nan 8.190 nan 0.000 0.428 37 D N 2.145 122.541 120.400 -0.006 0.000 2.280 37 D HA 0.540 5.180 4.640 -0.001 0.000 0.243 37 D C -0.488 175.794 176.300 -0.030 0.000 1.129 37 D CA 0.022 54.051 54.000 0.050 0.000 0.848 37 D CB 2.100 42.956 40.800 0.095 0.000 1.107 37 D HN 0.395 nan 8.370 nan 0.000 0.471 38 V N 2.170 122.067 119.914 -0.028 0.000 2.347 38 V HA 0.646 4.765 4.120 -0.001 0.000 0.280 38 V C 0.339 176.444 176.094 0.018 0.000 1.021 38 V CA -0.679 61.622 62.300 0.002 0.000 0.847 38 V CB 1.181 33.011 31.823 0.012 0.000 0.990 38 V HN 0.647 nan 8.190 nan 0.000 0.444 39 A N 4.640 127.479 122.820 0.033 0.000 2.330 39 A HA 0.942 5.261 4.320 -0.001 0.000 0.329 39 A C -0.932 176.660 177.584 0.013 0.000 1.135 39 A CA -0.698 51.299 52.037 -0.067 0.000 0.817 39 A CB 2.057 20.917 19.000 -0.233 0.000 1.269 39 A HN 0.657 nan 8.150 nan 0.000 0.469 40 V N 0.082 119.925 119.914 -0.118 0.000 2.760 40 V HA 0.703 4.822 4.120 -0.001 0.000 0.309 40 V C -0.401 175.420 176.094 -0.455 0.000 1.077 40 V CA 0.076 62.208 62.300 -0.281 0.000 0.910 40 V CB 1.961 33.642 31.823 -0.237 0.000 1.008 40 V HN 1.511 nan 8.190 nan 0.000 0.424 41 A N 8.094 130.530 122.820 -0.641 0.000 2.483 41 A HA 0.862 5.181 4.320 -0.001 0.000 0.308 41 A C -2.847 174.302 177.584 -0.724 0.000 1.291 41 A CA -1.421 50.309 52.037 -0.512 0.000 0.774 41 A CB 0.959 19.804 19.000 -0.258 0.000 1.134 41 A HN 0.539 nan 8.150 nan 0.000 0.471 42 P HA 0.530 nan 4.420 nan 0.000 0.284 42 P C -2.968 174.263 177.300 -0.115 0.000 1.287 42 P CA -2.102 60.665 63.100 -0.555 0.000 0.824 42 P CB 0.245 31.524 31.700 -0.702 0.000 1.180 43 P HA 0.051 nan 4.420 nan 0.000 0.269 43 P C 0.826 178.131 177.300 0.008 0.000 1.209 43 P CA 0.290 63.453 63.100 0.104 0.000 0.776 43 P CB 0.055 31.903 31.700 0.247 0.000 0.876 44 A N 2.914 125.689 122.820 -0.074 0.000 1.940 44 A HA -0.236 4.083 4.320 -0.001 0.000 0.221 44 A C 1.883 179.333 177.584 -0.224 0.000 1.190 44 A CA 1.851 53.800 52.037 -0.148 0.000 0.647 44 A CB -1.592 17.334 19.000 -0.124 0.000 0.821 44 A HN 0.494 nan 8.150 nan 0.000 0.457 45 L N -2.119 118.944 121.223 -0.265 0.000 2.189 45 L HA -0.114 4.226 4.340 -0.001 0.000 0.214 45 L C 1.367 177.848 176.870 -0.650 0.000 1.097 45 L CA 1.636 56.178 54.840 -0.496 0.000 0.764 45 L CB -0.993 40.651 42.059 -0.692 0.000 0.900 45 L HN 0.481 nan 8.230 nan 0.000 0.436 46 F N -3.071 116.821 119.950 -0.097 0.000 2.654 46 F HA 0.187 4.713 4.527 -0.003 0.000 0.303 46 F C 1.787 177.495 175.800 -0.153 0.000 1.099 46 F CA -0.183 57.768 58.000 -0.081 0.000 1.270 46 F CB -0.543 38.466 39.000 0.015 0.000 1.024 46 F HN -0.280 nan 8.300 nan 0.000 0.548 47 V N 0.093 119.914 119.914 -0.155 0.000 2.407 47 V HA -0.271 3.848 4.120 -0.001 0.000 0.248 47 V C 2.414 178.352 176.094 -0.260 0.000 1.055 47 V CA 2.255 64.402 62.300 -0.255 0.000 1.049 47 V CB -0.247 31.332 31.823 -0.405 0.000 0.662 47 V HN 0.337 nan 8.190 nan 0.000 0.455 48 D N 0.032 120.215 120.400 -0.362 0.000 2.084 48 D HA -0.167 4.472 4.640 -0.001 0.000 0.194 48 D C 2.214 178.553 176.300 0.065 0.000 0.990 48 D CA 1.441 55.392 54.000 -0.080 0.000 0.826 48 D CB -0.162 40.631 40.800 -0.012 0.000 0.971 48 D HN 0.360 nan 8.370 nan 0.000 0.453 49 L N 0.305 121.571 121.223 0.072 0.000 2.042 49 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 49 L C 2.535 179.466 176.870 0.102 0.000 1.076 49 L CA 1.491 56.403 54.840 0.120 0.000 0.749 49 L CB -0.421 41.762 42.059 0.206 0.000 0.893 49 L HN 0.048 nan 8.230 nan 0.000 0.432 50 A N -0.277 122.592 122.820 0.083 0.000 1.873 50 A HA -0.328 3.992 4.320 -0.001 0.000 0.218 50 A C 2.181 179.793 177.584 0.046 0.000 1.193 50 A CA 2.137 54.201 52.037 0.045 0.000 0.629 50 A CB -0.747 18.226 19.000 -0.046 0.000 0.826 50 A HN 0.597 nan 8.150 nan 0.000 0.447 51 E N -0.380 119.857 120.200 0.061 0.000 2.058 51 E HA -0.249 4.100 4.350 -0.001 0.000 0.194 51 E C 2.296 178.943 176.600 0.078 0.000 0.997 51 E CA 1.284 57.735 56.400 0.086 0.000 0.801 51 E CB -0.167 29.633 29.700 0.166 0.000 0.746 51 E HN 0.589 nan 8.360 nan 0.000 0.450 52 R N -0.220 120.333 120.500 0.088 0.000 2.083 52 R HA -0.118 4.221 4.340 -0.001 0.000 0.237 52 R C 2.528 178.862 176.300 0.058 0.000 1.137 52 R CA 1.950 58.094 56.100 0.072 0.000 0.951 52 R CB -0.632 29.714 30.300 0.077 0.000 0.851 52 R HN 0.270 nan 8.270 nan 0.000 0.434 53 T N 1.907 116.497 114.554 0.061 0.000 2.674 53 T HA -0.086 4.263 4.350 -0.001 0.000 0.265 53 T C 2.000 176.728 174.700 0.047 0.000 1.039 53 T CA 1.077 63.209 62.100 0.054 0.000 1.150 53 T CB -0.232 68.674 68.868 0.063 0.000 0.864 53 T HN 0.132 nan 8.240 nan 0.000 0.427 54 L N 0.657 121.908 121.223 0.047 0.000 2.083 54 L HA -0.127 4.212 4.340 -0.001 0.000 0.209 54 L C 2.904 179.793 176.870 0.032 0.000 1.083 54 L CA 1.161 56.024 54.840 0.038 0.000 0.752 54 L CB -1.020 41.058 42.059 0.032 0.000 0.899 54 L HN 0.309 nan 8.230 nan 0.000 0.433 55 T N -1.026 113.549 114.554 0.034 0.000 2.770 55 T HA -0.217 4.132 4.350 -0.001 0.000 0.263 55 T C 1.785 176.500 174.700 0.025 0.000 1.039 55 T CA 1.436 63.552 62.100 0.028 0.000 1.142 55 T CB -0.066 68.820 68.868 0.030 0.000 0.868 55 T HN 0.389 nan 8.240 nan 0.000 0.435 56 E N 0.970 121.187 120.200 0.028 0.000 2.118 56 E HA -0.135 4.214 4.350 -0.001 0.000 0.195 56 E C 2.088 178.701 176.600 0.022 0.000 0.992 56 E CA 1.142 57.556 56.400 0.024 0.000 0.804 56 E CB -0.171 29.545 29.700 0.027 0.000 0.741 56 E HN 0.474 nan 8.360 nan 0.000 0.458 57 A N 0.058 122.893 122.820 0.025 0.000 2.123 57 A HA 0.210 4.530 4.320 -0.001 0.000 0.214 57 A C 1.801 179.397 177.584 0.020 0.000 1.152 57 A CA 0.921 52.972 52.037 0.023 0.000 0.728 57 A CB -0.448 18.569 19.000 0.029 0.000 0.814 57 A HN 0.508 nan 8.150 nan 0.000 0.464 58 G N -0.173 108.638 108.800 0.019 0.000 2.198 58 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.260 58 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.260 58 G C 0.404 175.313 174.900 0.016 0.000 1.025 58 G CA 0.739 45.848 45.100 0.015 0.000 0.769 58 G HN 1.029 nan 8.290 nan 0.000 0.507 59 S N -0.838 114.874 115.700 0.020 0.000 2.589 59 S HA 0.603 5.072 4.470 -0.001 0.000 0.265 59 S C 1.523 176.133 174.600 0.016 0.000 1.342 59 S CA 0.804 59.018 58.200 0.022 0.000 1.005 59 S CB 1.033 64.252 63.200 0.031 0.000 0.909 59 S HN 1.616 nan 8.310 nan 0.000 0.555 60 A N 3.443 126.272 122.820 0.016 0.000 2.431 60 A HA 0.397 4.716 4.320 -0.001 0.000 0.239 60 A C 0.569 178.157 177.584 0.006 0.000 1.230 60 A CA -0.377 51.666 52.037 0.009 0.000 0.928 60 A CB -0.271 18.734 19.000 0.009 0.000 1.006 60 A HN 0.761 nan 8.150 nan 0.000 0.520 61 I N 1.294 121.873 120.570 0.015 0.000 2.710 61 I HA -0.012 4.157 4.170 -0.001 0.000 0.286 61 I C -0.049 176.057 176.117 -0.018 0.000 1.181 61 I CA 0.548 61.857 61.300 0.015 0.000 1.430 61 I CB 0.649 38.679 38.000 0.049 0.000 1.367 61 I HN 0.188 nan 8.210 nan 0.000 0.577 62 I N 6.400 126.934 120.570 -0.060 0.000 2.428 62 I HA 0.152 4.321 4.170 -0.001 0.000 0.289 62 I C -0.198 175.847 176.117 -0.120 0.000 1.019 62 I CA -0.466 60.764 61.300 -0.117 0.000 1.351 62 I CB 1.245 39.081 38.000 -0.273 0.000 1.412 62 I HN 0.342 nan 8.210 nan 0.000 0.513 63 L N 5.770 126.941 121.223 -0.087 0.000 2.309 63 L HA 0.807 5.146 4.340 -0.001 0.000 0.282 63 L C 0.084 176.911 176.870 -0.071 0.000 1.036 63 L CA 0.357 55.141 54.840 -0.093 0.000 0.806 63 L CB 1.312 43.339 42.059 -0.053 0.000 1.220 63 L HN 0.677 nan 8.230 nan 0.000 0.429 64 G N 2.408 111.141 108.800 -0.111 0.000 2.921 64 G HA2 0.887 4.846 3.960 -0.001 0.000 0.291 64 G HA3 0.887 4.846 3.960 -0.001 0.000 0.291 64 G C -1.934 172.895 174.900 -0.118 0.000 1.370 64 G CA -0.168 44.895 45.100 -0.062 0.000 0.847 64 G HN 0.970 nan 8.290 nan 0.000 0.532 65 A N -1.503 121.261 122.820 -0.093 0.000 2.564 65 A HA 0.702 5.021 4.320 -0.001 0.000 0.288 65 A C -0.009 177.520 177.584 -0.092 0.000 1.164 65 A CA -0.462 51.508 52.037 -0.111 0.000 0.712 65 A CB 1.308 20.255 19.000 -0.089 0.000 1.303 65 A HN 0.510 nan 8.150 nan 0.000 0.418 66 Q N -0.289 119.457 119.800 -0.090 0.000 2.319 66 Q HA 0.202 4.542 4.340 -0.001 0.000 0.202 66 Q C -0.236 175.728 176.000 -0.060 0.000 0.896 66 Q CA 0.291 56.048 55.803 -0.077 0.000 0.942 66 Q CB 0.329 29.016 28.738 -0.084 0.000 1.083 66 Q HN 0.625 nan 8.270 nan 0.000 0.510 67 N N -1.112 117.552 118.700 -0.060 0.000 3.533 67 N HA 0.162 4.901 4.740 -0.001 0.000 0.229 67 N C -1.873 173.602 175.510 -0.059 0.000 1.418 67 N CA -0.218 52.796 53.050 -0.061 0.000 0.880 67 N CB 1.391 39.837 38.487 -0.068 0.000 1.415 67 N HN -0.092 nan 8.380 nan 0.000 0.491 68 T N -0.190 114.324 114.554 -0.065 0.000 2.821 68 T HA 0.495 4.844 4.350 -0.001 0.000 0.306 68 T C -1.913 172.761 174.700 -0.043 0.000 1.313 68 T CA -0.506 61.572 62.100 -0.038 0.000 1.012 68 T CB 1.024 69.877 68.868 -0.025 0.000 1.298 68 T HN 0.439 nan 8.240 nan 0.000 0.502 69 D N 0.839 121.247 120.400 0.013 0.000 2.616 69 D HA 0.428 5.068 4.640 -0.001 0.000 0.260 69 D C 0.713 177.033 176.300 0.033 0.000 1.158 69 D CA -0.484 53.516 54.000 0.001 0.000 1.085 69 D CB 1.453 42.260 40.800 0.011 0.000 1.222 69 D HN 0.422 nan 8.370 nan 0.000 0.626 70 L N 0.274 121.416 121.223 -0.135 0.000 2.628 70 L HA 0.209 4.549 4.340 -0.001 0.000 0.229 70 L C 0.235 176.572 176.870 -0.888 0.000 1.137 70 L CA 0.209 54.748 54.840 -0.500 0.000 0.909 70 L CB -0.239 41.598 42.059 -0.370 0.000 1.137 70 L HN 0.023 nan 8.230 nan 0.000 0.470 71 N N -0.425 118.033 118.700 -0.404 0.000 2.229 71 N HA 0.225 4.965 4.740 -0.001 0.000 0.298 71 N C -0.169 175.413 175.510 0.120 0.000 1.114 71 N CA -0.428 52.443 53.050 -0.298 0.000 0.776 71 N CB 1.724 39.749 38.487 -0.770 0.000 1.501 71 N HN -0.042 nan 8.380 nan 0.000 0.474 72 N N -0.406 118.430 118.700 0.225 0.000 2.336 72 N HA -0.008 4.731 4.740 -0.001 0.000 0.177 72 N C -0.141 175.459 175.510 0.149 0.000 1.018 72 N CA 0.436 53.603 53.050 0.195 0.000 0.878 72 N CB 0.362 38.957 38.487 0.179 0.000 0.997 72 N HN 0.600 nan 8.380 nan 0.000 0.433 73 S N -1.305 114.502 115.700 0.178 0.000 2.565 73 S HA 0.809 5.279 4.470 -0.001 0.000 0.269 73 S C -0.383 174.401 174.600 0.307 0.000 1.153 73 S CA -0.339 57.977 58.200 0.194 0.000 0.835 73 S CB 2.352 65.629 63.200 0.129 0.000 1.122 73 S HN 0.333 nan 8.310 nan 0.000 0.462 74 G N 0.060 109.014 108.800 0.256 0.000 2.325 74 G HA2 0.524 4.483 3.960 -0.001 0.000 0.285 74 G HA3 0.524 4.483 3.960 -0.001 0.000 0.285 74 G C -0.404 174.414 174.900 -0.136 0.000 1.303 74 G CA -0.216 44.975 45.100 0.152 0.000 0.970 74 G HN 1.874 nan 8.290 nan 0.000 0.490 75 A N -0.005 122.413 122.820 -0.670 0.000 3.063 75 A HA 0.663 4.982 4.320 -0.001 0.000 0.263 75 A C -0.496 176.511 177.584 -0.963 0.000 1.736 75 A CA 0.044 51.683 52.037 -0.664 0.000 1.408 75 A CB -1.277 17.417 19.000 -0.510 0.000 1.108 75 A HN 1.064 nan 8.150 nan 0.000 0.621 76 F N 0.241 120.199 119.950 0.014 0.000 2.660 76 F HA 0.210 4.736 4.527 -0.002 0.000 0.352 76 F C 0.656 176.467 175.800 0.019 0.000 1.257 76 F CA -0.623 57.387 58.000 0.016 0.000 1.200 76 F CB 0.595 39.608 39.000 0.021 0.000 1.473 76 F HN 0.094 nan 8.300 nan 0.000 0.561 77 T N 1.481 116.093 114.554 0.097 0.000 2.849 77 T HA 0.284 4.633 4.350 -0.001 0.000 0.289 77 T C 1.241 175.994 174.700 0.088 0.000 1.010 77 T CA 1.709 63.851 62.100 0.070 0.000 1.161 77 T CB 0.415 69.302 68.868 0.032 0.000 0.989 77 T HN 1.061 nan 8.240 nan 0.000 0.523 78 G N 3.330 112.172 108.800 0.071 0.000 2.184 78 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.264 78 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.264 78 G C -0.035 174.905 174.900 0.066 0.000 0.975 78 G CA 0.115 45.250 45.100 0.059 0.000 0.642 78 G HN 0.695 nan 8.290 nan 0.000 0.536 79 D N -0.050 120.409 120.400 0.098 0.000 2.354 79 D HA 0.574 5.214 4.640 -0.001 0.000 0.247 79 D C 0.911 177.247 176.300 0.059 0.000 1.138 79 D CA -0.031 54.020 54.000 0.084 0.000 0.958 79 D CB 0.410 41.274 40.800 0.106 0.000 1.144 79 D HN 0.038 nan 8.370 nan 0.000 0.458 80 M N 0.851 120.475 119.600 0.039 0.000 2.205 80 M HA 0.194 4.673 4.480 -0.001 0.000 0.344 80 M C -0.358 175.972 176.300 0.050 0.000 1.085 80 M CA -0.434 54.883 55.300 0.029 0.000 1.001 80 M CB 1.426 34.026 32.600 0.000 0.000 1.626 80 M HN 0.203 nan 8.290 nan 0.000 0.442 81 S N 4.612 120.347 115.700 0.059 0.000 2.437 81 S HA 0.457 4.926 4.470 -0.001 0.000 0.305 81 S C -1.984 172.638 174.600 0.037 0.000 1.109 81 S CA -1.588 56.658 58.200 0.077 0.000 1.099 81 S CB 1.388 64.642 63.200 0.090 0.000 1.004 81 S HN 0.381 nan 8.310 nan 0.000 0.475 82 P HA -0.067 nan 4.420 nan 0.000 0.215 82 P C 1.341 178.590 177.300 -0.085 0.000 1.153 82 P CA 1.590 64.618 63.100 -0.120 0.000 0.853 82 P CB 0.076 31.556 31.700 -0.367 0.000 0.788 83 A N -1.054 121.731 122.820 -0.058 0.000 1.902 83 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 83 A C 2.160 179.746 177.584 0.002 0.000 1.181 83 A CA 1.852 53.868 52.037 -0.035 0.000 0.623 83 A CB -1.423 17.571 19.000 -0.011 0.000 0.818 83 A HN 0.110 nan 8.150 nan 0.000 0.443 84 M N -0.838 118.789 119.600 0.046 0.000 2.175 84 M HA -0.061 4.418 4.480 -0.001 0.000 0.264 84 M C 2.125 178.535 176.300 0.185 0.000 1.063 84 M CA 1.177 56.538 55.300 0.102 0.000 1.119 84 M CB -0.472 32.211 32.600 0.138 0.000 1.377 84 M HN 0.359 nan 8.290 nan 0.000 0.415 85 L N 0.262 121.565 121.223 0.132 0.000 2.046 85 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 85 L C 2.411 179.360 176.870 0.132 0.000 1.077 85 L CA 1.456 56.389 54.840 0.154 0.000 0.747 85 L CB -0.451 41.631 42.059 0.038 0.000 0.896 85 L HN 0.263 nan 8.230 nan 0.000 0.432 86 K N -0.367 120.051 120.400 0.030 0.000 2.211 86 K HA -0.213 4.106 4.320 -0.001 0.000 0.204 86 K C 1.892 178.467 176.600 -0.041 0.000 1.047 86 K CA 1.134 57.413 56.287 -0.013 0.000 0.935 86 K CB -0.085 32.384 32.500 -0.051 0.000 0.728 86 K HN 0.380 nan 8.250 nan 0.000 0.452 87 E N -0.317 119.827 120.200 -0.094 0.000 2.204 87 E HA -0.121 4.228 4.350 -0.001 0.000 0.194 87 E C 1.054 177.405 176.600 -0.416 0.000 0.989 87 E CA 0.872 57.099 56.400 -0.288 0.000 0.824 87 E CB 0.064 29.496 29.700 -0.447 0.000 0.756 87 E HN 0.291 nan 8.360 nan 0.000 0.477 88 F N -0.741 119.193 119.950 -0.026 0.000 2.765 88 F HA 0.233 4.760 4.527 -0.001 0.000 0.302 88 F C 1.532 177.316 175.800 -0.026 0.000 1.111 88 F CA 0.520 58.506 58.000 -0.024 0.000 1.359 88 F CB 0.882 39.866 39.000 -0.027 0.000 1.097 88 F HN 0.014 nan 8.300 nan 0.000 0.577 89 G N 0.581 109.431 108.800 0.085 0.000 2.143 89 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.249 89 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.249 89 G C 0.300 175.233 174.900 0.054 0.000 0.981 89 G CA -0.134 44.995 45.100 0.048 0.000 0.665 89 G HN 0.624 nan 8.290 nan 0.000 0.528 90 A N 0.277 123.141 122.820 0.074 0.000 2.451 90 A HA 0.690 5.009 4.320 -0.001 0.000 0.266 90 A C 1.421 179.024 177.584 0.032 0.000 1.119 90 A CA 1.435 53.495 52.037 0.039 0.000 0.786 90 A CB 0.317 19.332 19.000 0.025 0.000 1.061 90 A HN 1.416 nan 8.150 nan 0.000 0.503 91 T N -0.308 114.289 114.554 0.073 0.000 3.056 91 T HA 0.153 4.502 4.350 -0.001 0.000 0.243 91 T C 0.389 175.121 174.700 0.054 0.000 0.995 91 T CA 0.422 62.569 62.100 0.078 0.000 1.091 91 T CB -0.350 68.607 68.868 0.148 0.000 0.990 91 T HN 0.600 nan 8.240 nan 0.000 0.464 92 H N 2.271 121.303 119.070 -0.063 0.000 2.782 92 H HA 0.482 5.037 4.556 -0.002 0.000 0.285 92 H C -0.471 174.813 175.328 -0.072 0.000 1.093 92 H CA -1.283 54.728 56.048 -0.063 0.000 1.410 92 H CB -0.018 29.720 29.762 -0.040 0.000 1.439 92 H HN 0.273 nan 8.280 nan 0.000 0.469 93 I N 5.121 125.669 120.570 -0.036 0.000 2.355 93 I HA 0.188 4.357 4.170 -0.001 0.000 0.288 93 I C 0.481 176.577 176.117 -0.035 0.000 0.999 93 I CA -0.648 60.624 61.300 -0.047 0.000 1.163 93 I CB 0.735 38.684 38.000 -0.084 0.000 1.316 93 I HN 0.516 nan 8.210 nan 0.000 0.454 94 I N 7.342 127.905 120.570 -0.011 0.000 2.533 94 I HA 0.181 4.350 4.170 -0.001 0.000 0.284 94 I C 0.418 176.540 176.117 0.009 0.000 1.109 94 I CA 0.242 61.552 61.300 0.018 0.000 1.412 94 I CB 0.271 38.289 38.000 0.030 0.000 1.396 94 I HN 0.487 nan 8.210 nan 0.000 0.543 95 I N 2.093 122.679 120.570 0.026 0.000 2.769 95 I HA 0.738 4.907 4.170 -0.001 0.000 0.298 95 I C 0.621 176.762 176.117 0.039 0.000 1.128 95 I CA -0.725 60.581 61.300 0.009 0.000 1.031 95 I CB 2.135 40.128 38.000 -0.011 0.000 1.235 95 I HN 0.747 nan 8.210 nan 0.000 0.423 96 G N 2.778 111.594 108.800 0.027 0.000 2.179 96 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.260 96 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.260 96 G C 0.425 175.347 174.900 0.036 0.000 0.977 96 G CA 0.512 45.631 45.100 0.032 0.000 0.641 96 G HN 1.107 nan 8.290 nan 0.000 0.533 97 H N 1.543 120.607 119.070 -0.009 0.000 3.092 97 H HA 0.183 4.738 4.556 -0.001 0.000 0.332 97 H C 2.161 177.474 175.328 -0.025 0.000 1.029 97 H CA 1.353 57.390 56.048 -0.018 0.000 1.376 97 H CB 0.879 30.638 29.762 -0.005 0.000 1.329 97 H HN 0.422 nan 8.280 nan 0.000 0.598 98 S N 2.999 118.449 115.700 -0.416 0.000 2.400 98 S HA -0.183 4.286 4.470 -0.001 0.000 0.232 98 S C 1.504 176.068 174.600 -0.059 0.000 1.025 98 S CA 1.498 59.567 58.200 -0.217 0.000 0.993 98 S CB -0.139 62.872 63.200 -0.314 0.000 0.808 98 S HN 0.768 nan 8.310 nan 0.000 0.478 99 E N 0.928 121.265 120.200 0.229 0.000 2.204 99 E HA -0.015 4.334 4.350 -0.001 0.000 0.194 99 E C 2.441 179.138 176.600 0.161 0.000 0.989 99 E CA 0.687 57.141 56.400 0.090 0.000 0.824 99 E CB -0.058 29.835 29.700 0.322 0.000 0.756 99 E HN 0.509 nan 8.360 nan 0.000 0.477 100 R N 0.320 120.966 120.500 0.243 0.000 2.100 100 R HA 0.088 4.427 4.340 -0.001 0.000 0.220 100 R C 2.219 178.650 176.300 0.218 0.000 1.091 100 R CA 0.414 56.694 56.100 0.300 0.000 0.986 100 R CB -0.114 30.307 30.300 0.202 0.000 0.888 100 R HN 0.041 nan 8.270 nan 0.000 0.444 101 R N 0.781 121.346 120.500 0.108 0.000 2.120 101 R HA -0.171 4.168 4.340 -0.001 0.000 0.234 101 R C 2.198 178.510 176.300 0.020 0.000 1.123 101 R CA 1.740 57.879 56.100 0.066 0.000 0.975 101 R CB 0.030 30.338 30.300 0.014 0.000 0.866 101 R HN 0.346 nan 8.270 nan 0.000 0.446 102 E N -0.835 119.320 120.200 -0.076 0.000 2.065 102 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 102 E C 1.261 177.812 176.600 -0.081 0.000 0.960 102 E CA 0.546 56.848 56.400 -0.164 0.000 0.824 102 E CB -0.076 29.377 29.700 -0.410 0.000 0.793 102 E HN 0.227 nan 8.360 nan 0.000 0.459 103 Y N 0.045 120.352 120.300 0.011 0.000 2.373 103 Y HA -0.009 4.542 4.550 0.001 0.000 0.293 103 Y C 1.806 177.540 175.900 -0.277 0.000 1.129 103 Y CA 1.093 59.121 58.100 -0.121 0.000 1.226 103 Y CB -0.052 38.321 38.460 -0.144 0.000 1.000 103 Y HN 0.288 nan 8.280 nan 0.000 0.549 104 H N -1.168 118.024 119.070 0.203 0.000 2.672 104 H HA 0.514 5.069 4.556 -0.002 0.000 0.277 104 H C 1.183 176.583 175.328 0.120 0.000 1.074 104 H CA 0.367 56.506 56.048 0.152 0.000 1.173 104 H CB 0.331 30.193 29.762 0.166 0.000 1.558 104 H HN 0.108 nan 8.280 nan 0.000 0.539 105 A N 1.956 124.873 122.820 0.163 0.000 2.640 105 A HA -0.246 4.074 4.320 -0.001 0.000 0.300 105 A C 0.195 177.872 177.584 0.155 0.000 1.499 105 A CA 0.703 52.809 52.037 0.117 0.000 0.759 105 A CB -1.968 17.074 19.000 0.070 0.000 1.048 105 A HN 0.535 nan 8.150 nan 0.000 0.450 106 E N 1.288 121.621 120.200 0.222 0.000 2.257 106 E HA 0.374 4.723 4.350 -0.001 0.000 0.278 106 E C 0.907 177.640 176.600 0.221 0.000 1.049 106 E CA 0.298 56.894 56.400 0.327 0.000 0.876 106 E CB 0.730 30.640 29.700 0.349 0.000 1.035 106 E HN 0.795 nan 8.360 nan 0.000 0.419 107 S N 2.443 118.281 115.700 0.230 0.000 2.661 107 S HA 0.097 4.566 4.470 -0.001 0.000 0.265 107 S C 0.582 175.268 174.600 0.142 0.000 1.225 107 S CA -0.754 57.534 58.200 0.146 0.000 0.986 107 S CB 0.890 64.156 63.200 0.111 0.000 1.008 107 S HN 0.406 nan 8.310 nan 0.000 0.565 108 D N 0.679 121.133 120.400 0.089 0.000 2.183 108 D HA -0.026 4.614 4.640 -0.001 0.000 0.203 108 D C 1.675 178.021 176.300 0.077 0.000 0.969 108 D CA 1.073 55.111 54.000 0.063 0.000 0.842 108 D CB -0.365 40.456 40.800 0.035 0.000 0.957 108 D HN 0.608 nan 8.370 nan 0.000 0.484 109 E N 0.288 120.547 120.200 0.099 0.000 2.077 109 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 109 E C 1.707 178.416 176.600 0.182 0.000 0.989 109 E CA 0.355 56.820 56.400 0.108 0.000 0.800 109 E CB -0.392 29.361 29.700 0.088 0.000 0.746 109 E HN 0.174 nan 8.360 nan 0.000 0.452 110 F N 0.877 120.837 119.950 0.017 0.000 2.051 110 F HA -0.179 4.347 4.527 -0.002 0.000 0.296 110 F C 2.113 177.935 175.800 0.036 0.000 1.122 110 F CA 0.804 58.815 58.000 0.019 0.000 1.201 110 F CB -0.799 38.214 39.000 0.021 0.000 0.978 110 F HN -0.149 nan 8.300 nan 0.000 0.472 111 V N 0.758 120.672 119.914 -0.000 0.000 2.282 111 V HA -0.361 3.758 4.120 -0.001 0.000 0.249 111 V C 2.782 178.876 176.094 -0.001 0.000 1.057 111 V CA 2.103 64.356 62.300 -0.077 0.000 1.032 111 V CB -1.748 30.075 31.823 0.000 0.000 0.645 111 V HN 0.464 nan 8.190 nan 0.000 0.447 112 A N -0.712 122.130 122.820 0.037 0.000 1.978 112 A HA -0.271 4.048 4.320 -0.001 0.000 0.220 112 A C 2.299 179.941 177.584 0.097 0.000 1.170 112 A CA 2.125 54.191 52.037 0.048 0.000 0.636 112 A CB -0.461 18.549 19.000 0.016 0.000 0.810 112 A HN 0.576 nan 8.150 nan 0.000 0.448 113 K N -0.287 120.158 120.400 0.074 0.000 2.057 113 K HA -0.108 4.211 4.320 -0.001 0.000 0.206 113 K C 2.006 178.651 176.600 0.074 0.000 1.050 113 K CA 1.553 57.886 56.287 0.077 0.000 0.935 113 K CB -0.142 32.411 32.500 0.089 0.000 0.715 113 K HN 0.453 nan 8.250 nan 0.000 0.439 114 K N -0.031 120.364 120.400 -0.008 0.000 2.147 114 K HA -0.151 4.168 4.320 -0.001 0.000 0.205 114 K C 1.907 178.572 176.600 0.108 0.000 1.049 114 K CA 1.209 57.505 56.287 0.015 0.000 0.936 114 K CB -0.187 32.228 32.500 -0.142 0.000 0.722 114 K HN 0.060 nan 8.250 nan 0.000 0.446 115 F N 1.699 121.640 119.950 -0.014 0.000 2.102 115 F HA -0.201 4.325 4.527 -0.002 0.000 0.298 115 F C 2.262 178.071 175.800 0.016 0.000 1.105 115 F CA 1.479 59.474 58.000 -0.009 0.000 1.239 115 F CB -0.324 38.669 39.000 -0.011 0.000 0.991 115 F HN -0.022 nan 8.300 nan 0.000 0.474 116 A N -0.441 122.570 122.820 0.319 0.000 1.933 116 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 116 A C 2.086 179.772 177.584 0.170 0.000 1.175 116 A CA 1.537 53.711 52.037 0.228 0.000 0.628 116 A CB -1.435 17.681 19.000 0.194 0.000 0.814 116 A HN 0.493 nan 8.150 nan 0.000 0.444 117 F N 0.376 120.316 119.950 -0.016 0.000 2.206 117 F HA 0.005 4.531 4.527 -0.002 0.000 0.298 117 F C 1.869 177.618 175.800 -0.085 0.000 1.090 117 F CA 0.836 58.807 58.000 -0.048 0.000 1.323 117 F CB -0.353 38.613 39.000 -0.056 0.000 1.028 117 F HN 0.123 nan 8.300 nan 0.000 0.492 118 L N -0.227 120.893 121.223 -0.173 0.000 2.027 118 L HA -0.218 4.121 4.340 -0.001 0.000 0.206 118 L C 2.545 179.239 176.870 -0.294 0.000 1.074 118 L CA 1.106 55.763 54.840 -0.305 0.000 0.745 118 L CB -0.680 41.198 42.059 -0.302 0.000 0.898 118 L HN -0.070 nan 8.230 nan 0.000 0.433 119 K N 0.390 120.635 120.400 -0.257 0.000 2.063 119 K HA -0.192 4.127 4.320 -0.001 0.000 0.208 119 K C 1.879 178.399 176.600 -0.133 0.000 1.048 119 K CA 1.325 57.495 56.287 -0.194 0.000 0.928 119 K CB -0.403 32.026 32.500 -0.119 0.000 0.713 119 K HN 0.396 nan 8.250 nan 0.000 0.442 120 E N 0.626 120.764 120.200 -0.103 0.000 2.160 120 E HA -0.156 4.193 4.350 -0.001 0.000 0.195 120 E C 1.025 177.531 176.600 -0.156 0.000 0.991 120 E CA 1.156 57.509 56.400 -0.079 0.000 0.810 120 E CB -0.107 29.604 29.700 0.018 0.000 0.742 120 E HN 0.368 nan 8.360 nan 0.000 0.466 121 N N -1.192 117.340 118.700 -0.279 0.000 2.336 121 N HA 0.095 4.834 4.740 -0.001 0.000 0.189 121 N C 0.485 175.878 175.510 -0.195 0.000 1.113 121 N CA 0.602 53.487 53.050 -0.275 0.000 0.858 121 N CB 1.378 39.610 38.487 -0.425 0.000 0.970 121 N HN 0.198 nan 8.380 nan 0.000 0.471 122 G N -0.015 108.684 108.800 -0.170 0.000 2.141 122 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.242 122 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.242 122 G C -0.116 174.694 174.900 -0.150 0.000 0.982 122 G CA -0.037 44.982 45.100 -0.136 0.000 0.662 122 G HN 0.203 nan 8.290 nan 0.000 0.527 123 L N -0.100 121.007 121.223 -0.195 0.000 2.365 123 L HA 0.687 5.026 4.340 -0.001 0.000 0.267 123 L C 0.510 177.224 176.870 -0.260 0.000 1.033 123 L CA -0.845 53.875 54.840 -0.200 0.000 0.802 123 L CB 1.514 43.456 42.059 -0.195 0.000 1.267 123 L HN 0.040 nan 8.230 nan 0.000 0.457 124 T N 2.493 116.863 114.554 -0.306 0.000 2.753 124 T HA 0.325 4.674 4.350 -0.001 0.000 0.297 124 T C -2.500 171.979 174.700 -0.369 0.000 0.981 124 T CA -1.109 60.747 62.100 -0.408 0.000 0.956 124 T CB 1.011 69.466 68.868 -0.690 0.000 0.936 124 T HN 0.301 nan 8.240 nan 0.000 0.463 125 P HA 0.295 nan 4.420 nan 0.000 0.285 125 P C -0.703 176.520 177.300 -0.129 0.000 1.259 125 P CA -0.473 62.441 63.100 -0.310 0.000 0.794 125 P CB 1.081 32.421 31.700 -0.600 0.000 0.940 126 V N 5.557 125.451 119.914 -0.033 0.000 2.259 126 V HA 0.133 4.252 4.120 -0.001 0.000 0.267 126 V C 0.764 176.907 176.094 0.082 0.000 1.051 126 V CA -0.535 61.792 62.300 0.044 0.000 0.830 126 V CB 0.580 32.442 31.823 0.064 0.000 1.080 126 V HN 0.521 nan 8.190 nan 0.000 0.467 127 L N 4.945 126.254 121.223 0.143 0.000 2.407 127 L HA 0.244 4.583 4.340 -0.001 0.000 0.282 127 L C -0.021 176.898 176.870 0.081 0.000 1.110 127 L CA 0.058 54.995 54.840 0.161 0.000 0.863 127 L CB 0.261 42.465 42.059 0.241 0.000 1.207 127 L HN 0.626 nan 8.230 nan 0.000 0.454 128 C N 6.327 125.654 119.300 0.045 0.000 2.527 128 C HA 0.503 4.962 4.460 -0.001 0.000 0.396 128 C C 0.541 175.518 174.990 -0.022 0.000 1.289 128 C CA -0.666 58.343 59.018 -0.014 0.000 2.047 128 C CB -0.094 27.603 27.740 -0.072 0.000 2.568 128 C HN 0.716 nan 8.230 nan 0.000 0.573 129 I N 0.656 121.212 120.570 -0.023 0.000 3.095 129 I HA 1.004 5.174 4.170 -0.001 0.000 0.310 129 I C -0.225 175.896 176.117 0.007 0.000 1.196 129 I CA -0.497 60.809 61.300 0.011 0.000 0.985 129 I CB 2.225 40.258 38.000 0.054 0.000 1.250 129 I HN 0.790 nan 8.210 nan 0.000 0.446 130 G N 2.379 111.207 108.800 0.046 0.000 2.376 130 G HA2 0.360 4.319 3.960 -0.001 0.000 0.302 130 G HA3 0.360 4.319 3.960 -0.001 0.000 0.302 130 G C -1.998 172.956 174.900 0.090 0.000 1.586 130 G CA -0.604 44.519 45.100 0.039 0.000 0.907 130 G HN 1.016 nan 8.290 nan 0.000 0.655 131 E N 0.182 120.515 120.200 0.221 0.000 2.222 131 E HA 0.741 5.090 4.350 -0.001 0.000 0.267 131 E C 0.487 177.244 176.600 0.263 0.000 0.963 131 E CA -0.180 56.352 56.400 0.220 0.000 0.837 131 E CB 1.709 31.548 29.700 0.231 0.000 1.183 131 E HN 0.907 nan 8.360 nan 0.000 0.403 132 S N 1.299 117.102 115.700 0.173 0.000 2.661 132 S HA 0.053 4.522 4.470 -0.001 0.000 0.265 132 S C 0.805 175.546 174.600 0.234 0.000 1.225 132 S CA 0.019 58.316 58.200 0.162 0.000 0.986 132 S CB 0.842 64.088 63.200 0.077 0.000 1.008 132 S HN 0.622 nan 8.310 nan 0.000 0.565 133 D N 1.100 121.625 120.400 0.208 0.000 2.103 133 D HA -0.133 4.506 4.640 -0.001 0.000 0.190 133 D C 2.113 178.461 176.300 0.080 0.000 0.997 133 D CA 2.171 56.287 54.000 0.194 0.000 0.833 133 D CB -0.843 40.043 40.800 0.144 0.000 0.961 133 D HN 0.700 nan 8.370 nan 0.000 0.447 134 A N -0.249 122.605 122.820 0.057 0.000 2.070 134 A HA -0.191 4.128 4.320 -0.001 0.000 0.220 134 A C 2.152 179.741 177.584 0.007 0.000 1.159 134 A CA 1.598 53.649 52.037 0.024 0.000 0.656 134 A CB -0.483 18.531 19.000 0.024 0.000 0.800 134 A HN 0.420 nan 8.150 nan 0.000 0.453 135 Q N -0.973 118.840 119.800 0.022 0.000 2.204 135 Q HA -0.055 4.284 4.340 -0.001 0.000 0.198 135 Q C 2.133 178.110 176.000 -0.038 0.000 0.946 135 Q CA 0.911 56.718 55.803 0.008 0.000 0.859 135 Q CB -0.185 28.577 28.738 0.040 0.000 0.946 135 Q HN 0.808 nan 8.270 nan 0.000 0.474 136 N N 1.009 119.663 118.700 -0.077 0.000 2.142 136 N HA -0.186 4.553 4.740 -0.001 0.000 0.186 136 N C 1.437 176.803 175.510 -0.239 0.000 1.023 136 N CA 0.998 53.887 53.050 -0.269 0.000 0.852 136 N CB 0.237 38.337 38.487 -0.645 0.000 0.998 136 N HN 0.259 nan 8.380 nan 0.000 0.424 137 E N 0.659 120.766 120.200 -0.154 0.000 2.038 137 E HA -0.142 4.208 4.350 -0.001 0.000 0.195 137 E C 1.778 178.327 176.600 -0.085 0.000 1.000 137 E CA 1.166 57.499 56.400 -0.110 0.000 0.803 137 E CB -0.253 29.414 29.700 -0.055 0.000 0.750 137 E HN 0.457 nan 8.360 nan 0.000 0.448 138 A N 0.713 123.496 122.820 -0.061 0.000 2.248 138 A HA 0.085 4.404 4.320 -0.001 0.000 0.210 138 A C 1.609 179.160 177.584 -0.056 0.000 1.174 138 A CA 0.957 52.966 52.037 -0.045 0.000 0.750 138 A CB -0.776 18.208 19.000 -0.027 0.000 0.780 138 A HN 0.347 nan 8.150 nan 0.000 0.478 139 G N 0.349 109.097 108.800 -0.086 0.000 2.323 139 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.292 139 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.292 139 G C 0.098 174.960 174.900 -0.064 0.000 1.040 139 G CA 0.519 45.562 45.100 -0.094 0.000 0.942 139 G HN 0.927 nan 8.290 nan 0.000 0.506 140 E N -0.927 119.244 120.200 -0.049 0.000 2.496 140 E HA 0.198 4.547 4.350 -0.001 0.000 0.202 140 E C 1.568 178.160 176.600 -0.014 0.000 1.021 140 E CA 0.247 56.630 56.400 -0.028 0.000 1.015 140 E CB 0.001 29.691 29.700 -0.016 0.000 1.102 140 E HN 0.232 nan 8.360 nan 0.000 0.452 141 T N 1.457 116.001 114.554 -0.016 0.000 2.649 141 T HA -0.213 4.136 4.350 -0.001 0.000 0.268 141 T C 1.629 176.329 174.700 0.001 0.000 1.036 141 T CA 1.475 63.592 62.100 0.028 0.000 1.157 141 T CB -0.074 68.809 68.868 0.025 0.000 0.861 141 T HN 0.200 nan 8.240 nan 0.000 0.445 142 M N 0.489 120.065 119.600 -0.040 0.000 2.349 142 M HA 0.219 4.698 4.480 -0.001 0.000 0.266 142 M C 2.684 178.927 176.300 -0.095 0.000 1.076 142 M CA 0.695 55.946 55.300 -0.080 0.000 1.126 142 M CB -1.425 31.125 32.600 -0.084 0.000 1.392 142 M HN 0.317 nan 8.290 nan 0.000 0.440 143 A N -0.425 122.362 122.820 -0.056 0.000 1.902 143 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 143 A C 2.405 179.964 177.584 -0.043 0.000 1.181 143 A CA 1.667 53.676 52.037 -0.048 0.000 0.623 143 A CB -0.872 18.114 19.000 -0.024 0.000 0.818 143 A HN 0.266 nan 8.150 nan 0.000 0.443 144 V N -0.830 119.073 119.914 -0.017 0.000 2.244 144 V HA -0.310 3.809 4.120 -0.001 0.000 0.244 144 V C 2.699 178.787 176.094 -0.010 0.000 1.042 144 V CA 2.098 64.401 62.300 0.004 0.000 1.006 144 V CB -1.075 30.773 31.823 0.043 0.000 0.641 144 V HN 0.709 nan 8.190 nan 0.000 0.446 145 C N 0.285 119.576 119.300 -0.014 0.000 2.413 145 C HA -0.141 4.318 4.460 -0.001 0.000 0.276 145 C C 3.100 178.013 174.990 -0.128 0.000 1.236 145 C CA 0.945 59.941 59.018 -0.036 0.000 1.735 145 C CB -1.385 26.327 27.740 -0.046 0.000 2.031 145 C HN 0.646 nan 8.230 nan 0.000 0.474 146 A N -0.011 122.662 122.820 -0.245 0.000 1.972 146 A HA -0.195 4.124 4.320 -0.001 0.000 0.219 146 A C 2.257 179.756 177.584 -0.142 0.000 1.169 146 A CA 1.663 53.444 52.037 -0.428 0.000 0.635 146 A CB -0.620 17.999 19.000 -0.635 0.000 0.810 146 A HN 0.666 nan 8.150 nan 0.000 0.446 147 R N -0.380 120.073 120.500 -0.079 0.000 2.070 147 R HA -0.185 4.154 4.340 -0.001 0.000 0.233 147 R C 2.368 178.658 176.300 -0.016 0.000 1.137 147 R CA 1.983 58.068 56.100 -0.024 0.000 0.945 147 R CB -0.328 29.964 30.300 -0.013 0.000 0.845 147 R HN 0.690 nan 8.270 nan 0.000 0.430 148 Q N -0.002 119.785 119.800 -0.021 0.000 2.170 148 Q HA -0.137 4.202 4.340 -0.001 0.000 0.203 148 Q C 2.190 178.171 176.000 -0.033 0.000 0.976 148 Q CA 1.239 57.032 55.803 -0.016 0.000 0.858 148 Q CB 0.030 28.765 28.738 -0.005 0.000 0.907 148 Q HN 0.400 nan 8.270 nan 0.000 0.433 149 L N 0.335 121.538 121.223 -0.034 0.000 2.179 149 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 149 L C 1.581 178.437 176.870 -0.023 0.000 1.096 149 L CA 0.574 55.392 54.840 -0.037 0.000 0.779 149 L CB -0.098 41.969 42.059 0.014 0.000 0.922 149 L HN 0.140 nan 8.230 nan 0.000 0.443 150 D N 0.320 120.739 120.400 0.031 0.000 2.178 150 D HA -0.146 4.493 4.640 -0.001 0.000 0.201 150 D C 2.221 178.513 176.300 -0.013 0.000 0.980 150 D CA 1.245 55.267 54.000 0.038 0.000 0.842 150 D CB 0.043 40.887 40.800 0.073 0.000 0.948 150 D HN 0.278 nan 8.370 nan 0.000 0.472 151 A N 0.653 123.459 122.820 -0.023 0.000 1.958 151 A HA -0.199 4.120 4.320 -0.001 0.000 0.221 151 A C 2.417 179.965 177.584 -0.060 0.000 1.178 151 A CA 2.319 54.340 52.037 -0.027 0.000 0.642 151 A CB -0.674 18.314 19.000 -0.020 0.000 0.816 151 A HN 0.275 nan 8.150 nan 0.000 0.453 152 V N -1.851 117.986 119.914 -0.129 0.000 2.575 152 V HA 0.011 4.130 4.120 -0.001 0.000 0.242 152 V C 2.101 178.104 176.094 -0.151 0.000 1.045 152 V CA 1.280 63.457 62.300 -0.205 0.000 1.065 152 V CB -0.508 31.003 31.823 -0.520 0.000 0.717 152 V HN 0.467 nan 8.190 nan 0.000 0.467 153 I N 1.559 122.054 120.570 -0.125 0.000 2.208 153 I HA -0.178 3.992 4.170 -0.001 0.000 0.245 153 I C 2.202 178.292 176.117 -0.045 0.000 1.097 153 I CA 1.999 63.252 61.300 -0.077 0.000 1.363 153 I CB -0.676 37.292 38.000 -0.053 0.000 1.051 153 I HN 0.372 nan 8.210 nan 0.000 0.413 154 N N 0.203 118.885 118.700 -0.030 0.000 2.512 154 N HA -0.090 4.649 4.740 -0.001 0.000 0.183 154 N C 1.625 177.130 175.510 -0.010 0.000 1.073 154 N CA 1.574 54.615 53.050 -0.015 0.000 0.911 154 N CB -0.160 38.325 38.487 -0.004 0.000 0.964 154 N HN 0.516 nan 8.380 nan 0.000 0.447 155 T N -4.168 110.379 114.554 -0.012 0.000 2.959 155 T HA 0.194 4.543 4.350 -0.001 0.000 0.254 155 T C 1.261 175.965 174.700 0.008 0.000 1.003 155 T CA -0.030 62.071 62.100 0.001 0.000 0.950 155 T CB 0.295 69.167 68.868 0.007 0.000 1.090 155 T HN 0.054 nan 8.240 nan 0.000 0.503 156 Q N 0.621 120.420 119.800 -0.001 0.000 2.179 156 Q HA 0.502 4.841 4.340 -0.001 0.000 0.244 156 Q C 0.639 176.646 176.000 0.012 0.000 0.808 156 Q CA -0.079 55.734 55.803 0.018 0.000 0.955 156 Q CB 1.660 30.422 28.738 0.040 0.000 1.141 156 Q HN 0.617 nan 8.270 nan 0.000 0.485 157 G N 1.009 109.804 108.800 -0.009 0.000 2.785 157 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.686 157 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.686 157 G C 0.443 175.334 174.900 -0.013 0.000 1.155 157 G CA -0.394 44.701 45.100 -0.009 0.000 0.760 157 G HN 0.237 nan 8.290 nan 0.000 0.624 158 V N -0.326 119.575 119.914 -0.022 0.000 2.546 158 V HA -0.193 3.926 4.120 -0.001 0.000 0.254 158 V C 2.623 178.721 176.094 0.007 0.000 1.076 158 V CA 2.585 64.873 62.300 -0.020 0.000 1.087 158 V CB -0.657 31.150 31.823 -0.026 0.000 0.674 158 V HN 0.947 nan 8.190 nan 0.000 0.470 159 E N 2.384 122.593 120.200 0.016 0.000 2.333 159 E HA -0.160 4.189 4.350 -0.001 0.000 0.198 159 E C 2.110 178.748 176.600 0.063 0.000 1.007 159 E CA 1.500 57.919 56.400 0.032 0.000 0.845 159 E CB -0.600 29.114 29.700 0.025 0.000 0.766 159 E HN 0.666 nan 8.360 nan 0.000 0.507 160 A N 1.723 124.591 122.820 0.079 0.000 2.019 160 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 160 A C 2.322 180.078 177.584 0.288 0.000 1.164 160 A CA 0.730 52.873 52.037 0.175 0.000 0.644 160 A CB -0.589 18.510 19.000 0.164 0.000 0.805 160 A HN 0.239 nan 8.150 nan 0.000 0.449 161 L N -0.634 120.690 121.223 0.168 0.000 2.478 161 L HA 0.021 4.361 4.340 -0.001 0.000 0.223 161 L C 0.807 177.769 176.870 0.152 0.000 1.140 161 L CA -0.025 54.937 54.840 0.203 0.000 0.842 161 L CB -0.361 41.748 42.059 0.084 0.000 0.953 161 L HN 0.289 nan 8.230 nan 0.000 0.452 162 E N 0.765 121.026 120.200 0.102 0.000 2.351 162 E HA 0.240 4.589 4.350 -0.001 0.000 0.266 162 E C 1.006 177.633 176.600 0.046 0.000 1.031 162 E CA 0.911 57.348 56.400 0.061 0.000 0.911 162 E CB 0.352 30.077 29.700 0.041 0.000 0.986 162 E HN 0.293 nan 8.360 nan 0.000 0.446 163 G N 2.470 111.287 108.800 0.029 0.000 2.175 163 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.244 163 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.244 163 G C 0.357 175.234 174.900 -0.039 0.000 0.982 163 G CA 0.085 45.178 45.100 -0.012 0.000 0.641 163 G HN 0.863 nan 8.290 nan 0.000 0.527 164 A N -0.553 122.282 122.820 0.026 0.000 2.248 164 A HA 0.910 5.229 4.320 -0.001 0.000 0.316 164 A C -0.013 177.608 177.584 0.062 0.000 1.101 164 A CA -0.457 51.598 52.037 0.029 0.000 0.875 164 A CB 0.919 20.077 19.000 0.263 0.000 1.207 164 A HN 0.764 nan 8.150 nan 0.000 0.504 165 I N 0.109 120.719 120.570 0.068 0.000 2.608 165 I HA 0.411 4.580 4.170 -0.001 0.000 0.295 165 I C -1.047 175.139 176.117 0.115 0.000 1.049 165 I CA -0.261 61.091 61.300 0.087 0.000 1.063 165 I CB 1.981 40.029 38.000 0.081 0.000 1.248 165 I HN 0.451 nan 8.210 nan 0.000 0.424 166 I N 4.495 125.125 120.570 0.101 0.000 2.474 166 I HA 0.622 4.792 4.170 -0.001 0.000 0.294 166 I C -0.220 175.938 176.117 0.069 0.000 1.005 166 I CA -0.541 60.809 61.300 0.083 0.000 1.113 166 I CB 2.053 40.084 38.000 0.053 0.000 1.289 166 I HN 0.594 nan 8.210 nan 0.000 0.436 167 A N 5.605 128.459 122.820 0.057 0.000 2.311 167 A HA 0.455 4.774 4.320 -0.001 0.000 0.306 167 A C -1.263 176.338 177.584 0.028 0.000 1.189 167 A CA -0.412 51.653 52.037 0.046 0.000 0.791 167 A CB 0.559 19.574 19.000 0.025 0.000 1.172 167 A HN 0.601 nan 8.150 nan 0.000 0.481 168 Y N 2.128 122.381 120.300 -0.079 0.000 2.393 168 Y HA 0.355 4.905 4.550 -0.001 0.000 0.338 168 Y C 0.074 175.902 175.900 -0.121 0.000 1.029 168 Y CA -0.102 57.957 58.100 -0.069 0.000 1.239 168 Y CB 0.592 39.042 38.460 -0.017 0.000 1.170 168 Y HN 0.669 nan 8.280 nan 0.000 0.515 169 E N 9.106 128.859 120.200 -0.745 0.000 2.073 169 E HA 0.223 4.572 4.350 -0.001 0.000 0.269 169 E C -2.562 173.404 176.600 -1.056 0.000 0.917 169 E CA -2.260 53.661 56.400 -0.797 0.000 0.757 169 E CB 0.973 30.358 29.700 -0.525 0.000 1.111 169 E HN 0.453 nan 8.360 nan 0.000 0.410 170 P HA 0.122 nan 4.420 nan 0.000 0.266 170 P C 0.393 177.113 177.300 -0.967 0.000 1.586 170 P CA 0.041 62.459 63.100 -1.136 0.000 1.088 170 P CB 0.187 31.222 31.700 -1.108 0.000 1.584 171 I N 2.380 122.607 120.570 -0.571 0.000 2.493 171 I HA -0.140 4.030 4.170 -0.001 0.000 0.254 171 I C 2.251 178.248 176.117 -0.200 0.000 1.160 171 I CA 0.916 62.023 61.300 -0.323 0.000 1.445 171 I CB -0.645 37.253 38.000 -0.169 0.000 1.086 171 I HN 0.363 nan 8.210 nan 0.000 0.433 172 W N 1.620 122.898 121.300 -0.036 0.000 2.392 172 W HA -0.030 4.629 4.660 -0.001 0.000 0.279 172 W C 2.091 178.615 176.519 0.009 0.000 1.225 172 W CA 0.847 58.191 57.345 -0.001 0.000 1.233 172 W CB -0.949 28.527 29.460 0.027 0.000 1.122 172 W HN 0.107 nan 8.180 nan 0.000 0.561 173 A N 1.097 123.685 122.820 -0.387 0.000 2.081 173 A HA 0.179 4.498 4.320 -0.001 0.000 0.214 173 A C 1.089 178.569 177.584 -0.173 0.000 1.158 173 A CA 0.136 51.996 52.037 -0.294 0.000 0.724 173 A CB -0.589 17.927 19.000 -0.806 0.000 0.826 173 A HN 0.189 nan 8.150 nan 0.000 0.463 174 I N 0.340 120.777 120.570 -0.222 0.000 2.337 174 I HA 0.393 4.562 4.170 -0.001 0.000 0.291 174 I C 1.427 177.511 176.117 -0.054 0.000 1.046 174 I CA 0.652 61.868 61.300 -0.139 0.000 1.324 174 I CB 0.583 38.472 38.000 -0.184 0.000 1.409 174 I HN 0.382 nan 8.210 nan 0.000 0.494 175 G N 4.339 113.124 108.800 -0.025 0.000 2.155 175 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.257 175 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.257 175 G C 0.380 175.295 174.900 0.024 0.000 0.983 175 G CA 0.516 45.619 45.100 0.004 0.000 0.676 175 G HN 0.836 nan 8.290 nan 0.000 0.528 176 T N -4.066 110.511 114.554 0.038 0.000 3.428 176 T HA 0.586 4.935 4.350 -0.001 0.000 0.301 176 T C 1.696 176.447 174.700 0.086 0.000 1.323 176 T CA 0.959 63.097 62.100 0.064 0.000 1.647 176 T CB 0.591 69.511 68.868 0.088 0.000 0.871 176 T HN 1.936 nan 8.240 nan 0.000 0.627 177 G N 2.506 111.347 108.800 0.067 0.000 2.375 177 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.266 177 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.266 177 G C 0.385 175.347 174.900 0.104 0.000 1.020 177 G CA 1.324 46.468 45.100 0.073 0.000 0.664 177 G HN 0.786 nan 8.290 nan 0.000 0.574 178 K N 0.226 120.721 120.400 0.157 0.000 2.102 178 K HA 0.694 5.013 4.320 -0.001 0.000 0.244 178 K C 0.093 176.820 176.600 0.212 0.000 1.021 178 K CA 0.126 56.559 56.287 0.243 0.000 0.913 178 K CB 1.349 34.117 32.500 0.445 0.000 1.062 178 K HN 0.492 nan 8.250 nan 0.000 0.485 179 A N 0.335 123.320 122.820 0.275 0.000 2.520 179 A HA 0.667 4.986 4.320 -0.001 0.000 0.298 179 A C -1.400 176.366 177.584 0.303 0.000 1.051 179 A CA -0.735 51.419 52.037 0.195 0.000 0.690 179 A CB 1.696 20.779 19.000 0.138 0.000 1.281 179 A HN 0.685 nan 8.150 nan 0.000 0.402 180 A N 0.729 123.682 122.820 0.221 0.000 2.294 180 A HA 0.928 5.247 4.320 -0.001 0.000 0.330 180 A C 0.399 178.136 177.584 0.255 0.000 1.133 180 A CA 0.191 52.428 52.037 0.335 0.000 0.836 180 A CB 0.731 19.913 19.000 0.304 0.000 1.190 180 A HN 1.973 nan 8.150 nan 0.000 0.492 181 T N -2.614 112.049 114.554 0.182 0.000 2.930 181 T HA 0.610 4.959 4.350 -0.001 0.000 0.290 181 T C 1.015 175.614 174.700 -0.168 0.000 1.052 181 T CA 0.029 62.117 62.100 -0.020 0.000 1.017 181 T CB 1.406 70.256 68.868 -0.031 0.000 1.137 181 T HN 1.420 nan 8.240 nan 0.000 0.511 182 A N 0.595 123.064 122.820 -0.585 0.000 1.986 182 A HA -0.076 4.244 4.320 -0.001 0.000 0.220 182 A C 1.999 179.436 177.584 -0.244 0.000 1.171 182 A CA 1.952 53.600 52.037 -0.649 0.000 0.640 182 A CB -1.059 17.498 19.000 -0.739 0.000 0.811 182 A HN 0.915 nan 8.150 nan 0.000 0.451 183 E N 0.271 120.372 120.200 -0.165 0.000 2.107 183 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 183 E C 1.511 178.099 176.600 -0.021 0.000 0.982 183 E CA 1.264 57.615 56.400 -0.081 0.000 0.809 183 E CB -0.163 29.497 29.700 -0.067 0.000 0.756 183 E HN 0.569 nan 8.360 nan 0.000 0.459 184 D N 0.137 120.554 120.400 0.029 0.000 2.123 184 D HA -0.052 4.587 4.640 -0.001 0.000 0.200 184 D C 1.845 178.226 176.300 0.134 0.000 0.976 184 D CA 1.290 55.353 54.000 0.106 0.000 0.831 184 D CB -0.309 40.620 40.800 0.215 0.000 0.974 184 D HN 0.174 nan 8.370 nan 0.000 0.469 185 A N 1.162 124.047 122.820 0.107 0.000 1.851 185 A HA -0.268 4.051 4.320 -0.001 0.000 0.216 185 A C 2.188 179.739 177.584 -0.056 0.000 1.195 185 A CA 2.233 54.305 52.037 0.058 0.000 0.622 185 A CB -0.856 18.007 19.000 -0.229 0.000 0.831 185 A HN 0.172 nan 8.150 nan 0.000 0.444 186 Q N 0.116 119.851 119.800 -0.108 0.000 2.197 186 Q HA -0.212 4.127 4.340 -0.001 0.000 0.207 186 Q C 2.099 178.106 176.000 0.011 0.000 0.984 186 Q CA 2.327 58.084 55.803 -0.077 0.000 0.869 186 Q CB -0.421 28.278 28.738 -0.066 0.000 0.906 186 Q HN 0.672 nan 8.270 nan 0.000 0.426 187 R N -0.427 120.085 120.500 0.021 0.000 2.092 187 R HA -0.048 4.292 4.340 -0.001 0.000 0.231 187 R C 2.092 178.413 176.300 0.034 0.000 1.119 187 R CA 1.426 57.542 56.100 0.028 0.000 0.970 187 R CB -0.236 30.076 30.300 0.020 0.000 0.864 187 R HN 0.443 nan 8.270 nan 0.000 0.440 188 I N -0.248 120.351 120.570 0.048 0.000 2.439 188 I HA -0.216 3.954 4.170 -0.001 0.000 0.251 188 I C 1.991 178.109 176.117 0.001 0.000 1.139 188 I CA 1.078 62.353 61.300 -0.042 0.000 1.438 188 I CB -0.320 37.545 38.000 -0.225 0.000 1.085 188 I HN 0.296 nan 8.210 nan 0.000 0.427 189 H N 0.215 119.244 119.070 -0.068 0.000 2.462 189 H HA 0.009 4.564 4.556 -0.002 0.000 0.292 189 H C 2.260 177.590 175.328 0.004 0.000 1.049 189 H CA 0.899 56.942 56.048 -0.010 0.000 1.334 189 H CB 0.281 30.081 29.762 0.063 0.000 1.404 189 H HN 0.369 nan 8.280 nan 0.000 0.544 190 A N 0.847 123.743 122.820 0.126 0.000 2.021 190 A HA -0.092 4.227 4.320 -0.001 0.000 0.216 190 A C 2.198 179.809 177.584 0.046 0.000 1.163 190 A CA 0.564 52.647 52.037 0.076 0.000 0.676 190 A CB -0.036 18.999 19.000 0.057 0.000 0.818 190 A HN 0.385 nan 8.150 nan 0.000 0.453 191 Q N -0.399 119.415 119.800 0.023 0.000 2.083 191 Q HA -0.011 4.328 4.340 -0.001 0.000 0.198 191 Q C 1.922 177.928 176.000 0.010 0.000 0.969 191 Q CA 1.210 57.017 55.803 0.007 0.000 0.838 191 Q CB -0.237 28.486 28.738 -0.023 0.000 0.900 191 Q HN 0.706 nan 8.270 nan 0.000 0.436 192 I N 0.533 121.088 120.570 -0.024 0.000 2.142 192 I HA -0.294 3.876 4.170 -0.001 0.000 0.240 192 I C 2.655 178.797 176.117 0.042 0.000 1.078 192 I CA 1.184 62.469 61.300 -0.025 0.000 1.343 192 I CB -0.267 37.673 38.000 -0.100 0.000 1.046 192 I HN 0.130 nan 8.210 nan 0.000 0.405 193 R N 0.955 121.479 120.500 0.040 0.000 2.127 193 R HA -0.174 4.165 4.340 -0.001 0.000 0.238 193 R C 2.266 178.600 176.300 0.057 0.000 1.134 193 R CA 1.525 57.656 56.100 0.053 0.000 0.975 193 R CB -0.200 30.136 30.300 0.060 0.000 0.865 193 R HN 0.398 nan 8.270 nan 0.000 0.447 194 A N -0.321 122.536 122.820 0.062 0.000 2.014 194 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 194 A C 1.973 179.603 177.584 0.076 0.000 1.163 194 A CA 1.193 53.263 52.037 0.056 0.000 0.652 194 A CB -0.710 18.319 19.000 0.048 0.000 0.808 194 A HN 0.512 nan 8.150 nan 0.000 0.449 195 H N -0.171 118.893 119.070 -0.009 0.000 2.363 195 H HA 0.014 4.569 4.556 -0.001 0.000 0.301 195 H C 1.851 177.172 175.328 -0.013 0.000 1.074 195 H CA 1.673 57.713 56.048 -0.013 0.000 1.354 195 H CB 0.024 29.774 29.762 -0.019 0.000 1.397 195 H HN 0.466 nan 8.280 nan 0.000 0.516 196 I N 0.742 121.335 120.570 0.038 0.000 2.394 196 I HA -0.177 3.992 4.170 -0.001 0.000 0.251 196 I C 2.812 178.902 176.117 -0.045 0.000 1.136 196 I CA 0.853 62.138 61.300 -0.025 0.000 1.425 196 I CB -0.272 37.745 38.000 0.028 0.000 1.079 196 I HN 0.235 nan 8.210 nan 0.000 0.425 197 A N 0.148 122.957 122.820 -0.017 0.000 2.066 197 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 197 A C 2.128 179.691 177.584 -0.036 0.000 1.157 197 A CA 1.241 53.269 52.037 -0.015 0.000 0.670 197 A CB -0.363 18.640 19.000 0.005 0.000 0.804 197 A HN 0.314 nan 8.150 nan 0.000 0.453 198 E N 0.257 120.418 120.200 -0.064 0.000 2.268 198 E HA -0.109 4.240 4.350 -0.001 0.000 0.195 198 E C 1.734 178.284 176.600 -0.084 0.000 0.995 198 E CA 1.150 57.506 56.400 -0.074 0.000 0.836 198 E CB 0.085 29.723 29.700 -0.104 0.000 0.763 198 E HN 0.488 nan 8.360 nan 0.000 0.491 199 K N -1.106 119.234 120.400 -0.099 0.000 2.287 199 K HA 0.187 4.506 4.320 -0.001 0.000 0.199 199 K C 0.290 176.862 176.600 -0.048 0.000 1.061 199 K CA 0.331 56.569 56.287 -0.081 0.000 0.976 199 K CB 0.919 33.358 32.500 -0.102 0.000 0.898 199 K HN -0.025 nan 8.250 nan 0.000 0.492 200 S N 0.361 116.039 115.700 -0.038 0.000 2.584 200 S HA 0.144 4.613 4.470 -0.001 0.000 0.280 200 S C 0.057 174.652 174.600 -0.009 0.000 1.162 200 S CA -0.607 57.581 58.200 -0.019 0.000 0.951 200 S CB 1.946 65.138 63.200 -0.012 0.000 1.108 200 S HN 0.219 nan 8.310 nan 0.000 0.464 201 E N 3.854 124.052 120.200 -0.004 0.000 2.076 201 E HA 0.054 4.403 4.350 -0.001 0.000 0.190 201 E C 1.979 178.585 176.600 0.010 0.000 0.979 201 E CA 1.217 57.619 56.400 0.004 0.000 0.807 201 E CB -0.203 29.499 29.700 0.004 0.000 0.761 201 E HN 0.782 nan 8.360 nan 0.000 0.454 202 A N 0.631 123.456 122.820 0.009 0.000 1.865 202 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 202 A C 2.396 179.991 177.584 0.017 0.000 1.191 202 A CA 1.755 53.800 52.037 0.013 0.000 0.623 202 A CB -0.903 18.104 19.000 0.010 0.000 0.826 202 A HN 0.220 nan 8.150 nan 0.000 0.444 203 V N -0.118 119.805 119.914 0.016 0.000 2.237 203 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 203 V C 3.089 179.199 176.094 0.028 0.000 1.046 203 V CA 2.087 64.400 62.300 0.022 0.000 1.007 203 V CB -1.452 30.382 31.823 0.019 0.000 0.638 203 V HN 0.640 nan 8.190 nan 0.000 0.445 204 A N -0.235 122.598 122.820 0.022 0.000 1.948 204 A HA -0.263 4.056 4.320 -0.001 0.000 0.220 204 A C 2.221 179.828 177.584 0.038 0.000 1.177 204 A CA 1.975 54.030 52.037 0.030 0.000 0.636 204 A CB -0.470 18.544 19.000 0.023 0.000 0.815 204 A HN 0.448 nan 8.150 nan 0.000 0.449 205 K N -0.118 120.302 120.400 0.034 0.000 2.148 205 K HA -0.091 4.229 4.320 -0.001 0.000 0.204 205 K C 1.168 177.795 176.600 0.044 0.000 1.050 205 K CA 1.709 58.018 56.287 0.037 0.000 0.942 205 K CB -0.588 31.930 32.500 0.030 0.000 0.724 205 K HN 0.654 nan 8.250 nan 0.000 0.446 206 N N -0.095 118.630 118.700 0.043 0.000 2.325 206 N HA -0.028 4.711 4.740 -0.001 0.000 0.182 206 N C 0.070 175.614 175.510 0.057 0.000 1.088 206 N CA -0.047 53.032 53.050 0.048 0.000 0.879 206 N CB 0.567 39.077 38.487 0.039 0.000 0.983 206 N HN -0.135 nan 8.380 nan 0.000 0.471 207 V N 1.730 121.680 119.914 0.059 0.000 2.572 207 V HA 0.110 4.229 4.120 -0.001 0.000 0.291 207 V C -0.160 175.982 176.094 0.080 0.000 1.039 207 V CA -0.350 61.991 62.300 0.068 0.000 1.055 207 V CB 0.744 32.606 31.823 0.066 0.000 0.969 207 V HN -0.129 nan 8.190 nan 0.000 0.482 208 V N 8.771 128.737 119.914 0.088 0.000 2.408 208 V HA 0.332 4.452 4.120 -0.001 0.000 0.267 208 V C 0.249 176.409 176.094 0.109 0.000 1.047 208 V CA -0.039 62.324 62.300 0.104 0.000 0.937 208 V CB 0.976 32.863 31.823 0.106 0.000 0.999 208 V HN 0.663 nan 8.190 nan 0.000 0.472 209 I N 5.684 126.333 120.570 0.132 0.000 2.359 209 I HA 0.344 4.513 4.170 -0.001 0.000 0.284 209 I C 0.309 176.561 176.117 0.225 0.000 1.018 209 I CA -0.289 61.077 61.300 0.111 0.000 1.173 209 I CB 1.176 39.189 38.000 0.022 0.000 1.326 209 I HN 0.608 nan 8.210 nan 0.000 0.462 210 Q N 3.946 123.870 119.800 0.206 0.000 2.312 210 Q HA 0.240 4.580 4.340 -0.001 0.000 0.236 210 Q C -1.039 175.208 176.000 0.412 0.000 0.965 210 Q CA -0.514 55.461 55.803 0.287 0.000 0.894 210 Q CB 1.671 30.520 28.738 0.186 0.000 1.225 210 Q HN 0.466 nan 8.270 nan 0.000 0.478 211 Y N -0.211 120.280 120.300 0.318 0.000 2.341 211 Y HA 0.412 4.961 4.550 -0.001 0.000 0.340 211 Y C 0.621 176.559 175.900 0.064 0.000 0.997 211 Y CA -0.694 57.558 58.100 0.253 0.000 1.149 211 Y CB 1.101 39.582 38.460 0.035 0.000 1.171 211 Y HN 0.720 nan 8.280 nan 0.000 0.494 212 G N 3.770 112.146 108.800 -0.707 0.000 3.233 212 G HA2 0.239 4.199 3.960 -0.001 0.000 0.234 212 G HA3 0.239 4.199 3.960 -0.001 0.000 0.234 212 G C 0.669 175.070 174.900 -0.833 0.000 1.137 212 G CA 0.202 44.927 45.100 -0.625 0.000 0.763 212 G HN 0.990 nan 8.290 nan 0.000 0.549 213 G N 0.309 108.205 108.800 -1.506 0.000 2.486 213 G HA2 0.309 4.268 3.960 -0.001 0.000 0.272 213 G HA3 0.309 4.268 3.960 -0.001 0.000 0.272 213 G C 0.253 174.893 174.900 -0.432 0.000 1.426 213 G CA 0.094 44.707 45.100 -0.811 0.000 1.058 213 G HN 0.248 nan 8.290 nan 0.000 0.531 214 S N -0.829 114.754 115.700 -0.195 0.000 2.405 214 S HA 0.401 4.870 4.470 -0.001 0.000 0.291 214 S C -0.116 174.462 174.600 -0.036 0.000 1.137 214 S CA -0.676 57.469 58.200 -0.091 0.000 1.061 214 S CB -0.293 62.881 63.200 -0.043 0.000 1.001 214 S HN 0.407 nan 8.310 nan 0.000 0.507 215 V N 6.146 126.036 119.914 -0.040 0.000 2.547 215 V HA 0.610 4.729 4.120 -0.001 0.000 0.299 215 V C -0.076 176.045 176.094 0.046 0.000 1.040 215 V CA -0.674 61.618 62.300 -0.012 0.000 0.913 215 V CB 1.795 33.605 31.823 -0.021 0.000 0.992 215 V HN 0.814 nan 8.190 nan 0.000 0.449 216 K N 3.469 123.908 120.400 0.064 0.000 2.512 216 K HA 0.454 4.774 4.320 -0.001 0.000 0.263 216 K C -2.312 174.330 176.600 0.071 0.000 0.966 216 K CA -1.584 54.744 56.287 0.069 0.000 0.851 216 K CB 2.368 34.903 32.500 0.058 0.000 1.395 216 K HN 0.184 nan 8.250 nan 0.000 0.440 217 P HA -0.250 nan 4.420 nan 0.000 0.221 217 P C 0.641 177.970 177.300 0.048 0.000 1.145 217 P CA 1.151 64.290 63.100 0.064 0.000 0.795 217 P CB 0.265 32.000 31.700 0.057 0.000 0.775 218 E N 0.518 120.743 120.200 0.041 0.000 2.112 218 E HA -0.149 4.201 4.350 -0.001 0.000 0.190 218 E C 1.066 177.678 176.600 0.020 0.000 0.979 218 E CA 1.320 57.736 56.400 0.027 0.000 0.814 218 E CB -0.909 28.805 29.700 0.024 0.000 0.762 218 E HN 0.307 nan 8.360 nan 0.000 0.460 219 N N 0.961 119.687 118.700 0.042 0.000 2.280 219 N HA 0.152 4.891 4.740 -0.001 0.000 0.192 219 N C 1.528 177.074 175.510 0.060 0.000 1.109 219 N CA 0.681 53.759 53.050 0.047 0.000 0.855 219 N CB 0.389 38.952 38.487 0.128 0.000 0.974 219 N HN 0.228 nan 8.380 nan 0.000 0.482 220 A N 1.023 123.851 122.820 0.013 0.000 1.877 220 A HA 0.134 4.453 4.320 -0.001 0.000 0.216 220 A C 2.380 179.815 177.584 -0.249 0.000 1.186 220 A CA 1.762 53.710 52.037 -0.148 0.000 0.620 220 A CB -1.210 17.764 19.000 -0.043 0.000 0.822 220 A HN 0.416 nan 8.150 nan 0.000 0.443 221 A N -0.301 122.491 122.820 -0.047 0.000 2.019 221 A HA 0.170 4.489 4.320 -0.001 0.000 0.219 221 A C 2.397 179.938 177.584 -0.071 0.000 1.164 221 A CA 1.941 53.984 52.037 0.011 0.000 0.644 221 A CB -0.830 18.190 19.000 0.034 0.000 0.805 221 A HN 1.005 nan 8.150 nan 0.000 0.449 222 A N -1.057 121.666 122.820 -0.161 0.000 1.877 222 A HA -0.048 4.271 4.320 -0.001 0.000 0.216 222 A C 2.074 179.442 177.584 -0.361 0.000 1.186 222 A CA 1.562 53.432 52.037 -0.277 0.000 0.620 222 A CB -0.768 17.993 19.000 -0.399 0.000 0.822 222 A HN 0.560 nan 8.150 nan 0.000 0.443 223 Y N -1.417 118.685 120.300 -0.330 0.000 2.184 223 Y HA -0.093 4.457 4.550 -0.001 0.000 0.290 223 Y C 2.021 177.761 175.900 -0.266 0.000 1.129 223 Y CA 1.325 59.181 58.100 -0.407 0.000 1.144 223 Y CB -0.577 37.532 38.460 -0.585 0.000 0.995 223 Y HN 0.312 nan 8.280 nan 0.000 0.513 224 F N -0.617 119.401 119.950 0.115 0.000 2.641 224 F HA -0.006 4.520 4.527 -0.002 0.000 0.298 224 F C 2.172 177.981 175.800 0.014 0.000 1.146 224 F CA 0.240 58.273 58.000 0.055 0.000 1.464 224 F CB -1.290 37.735 39.000 0.041 0.000 1.101 224 F HN 0.024 nan 8.300 nan 0.000 0.585 225 A N -1.062 121.820 122.820 0.104 0.000 1.970 225 A HA -0.052 4.267 4.320 -0.001 0.000 0.216 225 A C 1.399 178.997 177.584 0.023 0.000 1.170 225 A CA 0.330 52.392 52.037 0.043 0.000 0.645 225 A CB -0.363 18.627 19.000 -0.018 0.000 0.816 225 A HN 0.102 nan 8.150 nan 0.000 0.447 226 Q N 0.262 120.062 119.800 0.001 0.000 2.300 226 Q HA 0.097 4.436 4.340 -0.001 0.000 0.280 226 Q C -1.750 174.270 176.000 0.032 0.000 1.033 226 Q CA -1.624 54.173 55.803 -0.010 0.000 0.903 226 Q CB 0.255 28.960 28.738 -0.055 0.000 1.195 226 Q HN 0.341 nan 8.270 nan 0.000 0.386 227 P HA -0.113 nan 4.420 nan 0.000 0.226 227 P C -0.059 177.285 177.300 0.072 0.000 1.153 227 P CA 1.056 64.185 63.100 0.048 0.000 0.777 227 P CB 0.547 32.268 31.700 0.036 0.000 0.794 228 D N -0.478 119.969 120.400 0.078 0.000 2.395 228 D HA 0.192 4.831 4.640 -0.001 0.000 0.213 228 D C 0.638 177.075 176.300 0.229 0.000 1.110 228 D CA 0.046 54.129 54.000 0.140 0.000 0.835 228 D CB 0.714 41.606 40.800 0.154 0.000 0.965 228 D HN 0.291 nan 8.370 nan 0.000 0.505 229 I N 1.877 122.535 120.570 0.146 0.000 2.306 229 I HA 0.107 4.276 4.170 -0.001 0.000 0.288 229 I C 0.349 176.622 176.117 0.260 0.000 1.036 229 I CA -0.332 61.088 61.300 0.199 0.000 1.221 229 I CB 1.276 39.303 38.000 0.047 0.000 1.385 229 I HN -0.336 nan 8.210 nan 0.000 0.472 230 D N 5.301 125.860 120.400 0.265 0.000 2.328 230 D HA 0.262 4.901 4.640 -0.001 0.000 0.221 230 D C 0.901 177.261 176.300 0.101 0.000 1.072 230 D CA 0.369 54.464 54.000 0.158 0.000 0.850 230 D CB 1.125 42.008 40.800 0.137 0.000 0.922 230 D HN 0.804 nan 8.370 nan 0.000 0.516 231 G N -0.243 108.680 108.800 0.205 0.000 2.368 231 G HA2 0.488 4.447 3.960 -0.001 0.000 0.269 231 G HA3 0.488 4.447 3.960 -0.001 0.000 0.269 231 G C -1.813 173.336 174.900 0.416 0.000 1.291 231 G CA -0.142 45.032 45.100 0.123 0.000 0.903 231 G HN 0.287 nan 8.290 nan 0.000 0.483 232 A N -1.299 121.713 122.820 0.319 0.000 2.572 232 A HA 0.797 5.117 4.320 -0.001 0.000 0.295 232 A C -1.801 175.901 177.584 0.198 0.000 1.072 232 A CA -0.489 51.732 52.037 0.308 0.000 0.691 232 A CB 1.930 21.171 19.000 0.402 0.000 1.291 232 A HN 2.012 nan 8.150 nan 0.000 0.404 233 L N 2.410 123.704 121.223 0.118 0.000 2.301 233 L HA 0.609 4.949 4.340 -0.001 0.000 0.278 233 L C -0.890 176.034 176.870 0.090 0.000 1.022 233 L CA -0.266 54.637 54.840 0.105 0.000 0.854 233 L CB 0.966 43.059 42.059 0.057 0.000 1.226 233 L HN 0.457 nan 8.230 nan 0.000 0.429 234 V N 4.956 124.973 119.914 0.171 0.000 2.607 234 V HA 0.671 4.791 4.120 -0.001 0.000 0.289 234 V C 0.917 177.062 176.094 0.085 0.000 1.053 234 V CA 0.266 62.661 62.300 0.158 0.000 0.996 234 V CB 0.889 32.911 31.823 0.331 0.000 0.995 234 V HN 0.840 nan 8.190 nan 0.000 0.476 235 G N 2.260 111.091 108.800 0.051 0.000 2.766 235 G HA2 0.323 4.282 3.960 -0.001 0.000 0.206 235 G HA3 0.323 4.282 3.960 -0.001 0.000 0.206 235 G C 1.362 176.264 174.900 0.003 0.000 2.072 235 G CA 0.477 45.594 45.100 0.028 0.000 0.798 235 G HN 0.917 nan 8.290 nan 0.000 0.703 236 G N 0.961 109.758 108.800 -0.005 0.000 2.469 236 G HA2 0.005 3.965 3.960 -0.001 0.000 0.219 236 G HA3 0.005 3.965 3.960 -0.001 0.000 0.219 236 G C 1.911 176.795 174.900 -0.026 0.000 1.150 236 G CA 1.863 46.948 45.100 -0.025 0.000 0.763 236 G HN 0.866 nan 8.290 nan 0.000 0.561 237 A N 0.611 123.445 122.820 0.023 0.000 2.172 237 A HA 0.462 4.782 4.320 -0.001 0.000 0.216 237 A C 2.605 180.234 177.584 0.076 0.000 1.154 237 A CA 1.676 53.753 52.037 0.067 0.000 0.701 237 A CB -0.363 18.714 19.000 0.128 0.000 0.789 237 A HN 0.714 nan 8.150 nan 0.000 0.465 238 A N -0.721 122.072 122.820 -0.044 0.000 2.014 238 A HA 0.116 4.435 4.320 -0.001 0.000 0.218 238 A C 1.620 178.979 177.584 -0.374 0.000 1.163 238 A CA 1.005 52.839 52.037 -0.339 0.000 0.652 238 A CB -0.284 18.537 19.000 -0.297 0.000 0.808 238 A HN 0.360 nan 8.150 nan 0.000 0.449 239 L N -0.060 120.975 121.223 -0.312 0.000 2.622 239 L HA 0.108 4.447 4.340 -0.001 0.000 0.233 239 L C 0.109 176.806 176.870 -0.287 0.000 1.156 239 L CA 0.770 55.363 54.840 -0.412 0.000 0.866 239 L CB -1.010 40.858 42.059 -0.318 0.000 0.980 239 L HN 0.423 nan 8.230 nan 0.000 0.448 240 D N -1.956 118.355 120.400 -0.148 0.000 2.629 240 D HA 0.466 5.105 4.640 -0.001 0.000 0.250 240 D C 0.924 177.234 176.300 0.018 0.000 1.126 240 D CA 0.123 54.081 54.000 -0.070 0.000 0.852 240 D CB 1.725 42.507 40.800 -0.031 0.000 1.335 240 D HN -0.050 nan 8.370 nan 0.000 0.518 241 A N 4.126 126.955 122.820 0.015 0.000 1.933 241 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 241 A C 1.828 179.470 177.584 0.097 0.000 1.175 241 A CA 1.342 53.429 52.037 0.084 0.000 0.628 241 A CB -0.280 18.750 19.000 0.050 0.000 0.814 241 A HN 0.634 nan 8.150 nan 0.000 0.444 242 K N -0.281 120.152 120.400 0.056 0.000 2.103 242 K HA -0.032 4.288 4.320 -0.001 0.000 0.204 242 K C 2.364 179.002 176.600 0.064 0.000 1.052 242 K CA 1.381 57.696 56.287 0.048 0.000 0.945 242 K CB -0.102 32.413 32.500 0.026 0.000 0.722 242 K HN 0.436 nan 8.250 nan 0.000 0.443 243 S N 0.680 116.428 115.700 0.080 0.000 2.357 243 S HA -0.106 4.363 4.470 -0.001 0.000 0.221 243 S C 1.613 176.310 174.600 0.161 0.000 1.031 243 S CA 0.908 59.168 58.200 0.100 0.000 0.982 243 S CB -0.309 62.947 63.200 0.094 0.000 0.853 243 S HN 0.242 nan 8.310 nan 0.000 0.458 244 F N 2.622 122.590 119.950 0.030 0.000 2.171 244 F HA -0.014 4.513 4.527 -0.000 0.000 0.300 244 F C 2.297 178.130 175.800 0.055 0.000 1.090 244 F CA 0.721 58.752 58.000 0.052 0.000 1.293 244 F CB -0.722 38.312 39.000 0.057 0.000 1.013 244 F HN 0.173 nan 8.300 nan 0.000 0.486 245 A N -0.123 122.707 122.820 0.018 0.000 2.015 245 A HA 0.074 4.393 4.320 -0.001 0.000 0.219 245 A C 2.390 179.933 177.584 -0.069 0.000 1.163 245 A CA 1.362 53.356 52.037 -0.072 0.000 0.646 245 A CB -1.326 17.678 19.000 0.007 0.000 0.806 245 A HN 0.422 nan 8.150 nan 0.000 0.448 246 A N 0.230 123.043 122.820 -0.012 0.000 1.873 246 A HA -0.048 4.272 4.320 -0.001 0.000 0.215 246 A C 2.087 179.684 177.584 0.022 0.000 1.186 246 A CA 1.446 53.490 52.037 0.012 0.000 0.616 246 A CB -0.575 18.447 19.000 0.037 0.000 0.823 246 A HN 0.469 nan 8.150 nan 0.000 0.442 247 I N -0.153 120.433 120.570 0.027 0.000 2.226 247 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 247 I C 2.985 179.107 176.117 0.007 0.000 1.100 247 I CA 1.040 62.405 61.300 0.107 0.000 1.374 247 I CB -0.379 37.695 38.000 0.123 0.000 1.057 247 I HN 0.365 nan 8.210 nan 0.000 0.413 248 A N 0.997 123.680 122.820 -0.227 0.000 1.883 248 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 248 A C 2.314 179.784 177.584 -0.189 0.000 1.186 248 A CA 1.844 53.705 52.037 -0.293 0.000 0.624 248 A CB -0.500 18.276 19.000 -0.373 0.000 0.822 248 A HN 0.321 nan 8.150 nan 0.000 0.444 249 K N -0.313 120.021 120.400 -0.109 0.000 2.009 249 K HA -0.094 4.225 4.320 -0.001 0.000 0.210 249 K C 2.331 178.910 176.600 -0.035 0.000 1.049 249 K CA 1.272 57.520 56.287 -0.065 0.000 0.929 249 K CB -0.413 32.068 32.500 -0.031 0.000 0.714 249 K HN 0.438 nan 8.250 nan 0.000 0.440 250 A N 1.511 124.353 122.820 0.037 0.000 1.917 250 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 250 A C 2.377 180.025 177.584 0.107 0.000 1.182 250 A CA 2.129 54.243 52.037 0.130 0.000 0.633 250 A CB -0.866 18.290 19.000 0.260 0.000 0.819 250 A HN 0.379 nan 8.150 nan 0.000 0.448 251 A N -0.284 122.452 122.820 -0.140 0.000 1.902 251 A HA 0.165 4.484 4.320 -0.001 0.000 0.217 251 A C 2.531 179.930 177.584 -0.309 0.000 1.181 251 A CA 2.149 53.815 52.037 -0.617 0.000 0.623 251 A CB -1.084 17.200 19.000 -1.193 0.000 0.818 251 A HN 1.107 nan 8.150 nan 0.000 0.443 252 A N 0.023 122.707 122.820 -0.226 0.000 1.865 252 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 252 A C 1.962 179.492 177.584 -0.090 0.000 1.191 252 A CA 1.788 53.730 52.037 -0.158 0.000 0.623 252 A CB -0.655 18.277 19.000 -0.114 0.000 0.826 252 A HN 0.642 nan 8.150 nan 0.000 0.444 253 E N -0.377 119.793 120.200 -0.049 0.000 2.047 253 E HA -0.085 4.264 4.350 -0.001 0.000 0.191 253 E C 2.370 178.968 176.600 -0.002 0.000 0.987 253 E CA 0.839 57.230 56.400 -0.016 0.000 0.799 253 E CB -0.363 29.339 29.700 0.003 0.000 0.752 253 E HN 0.596 nan 8.360 nan 0.000 0.449 254 A N 1.512 124.343 122.820 0.019 0.000 1.958 254 A HA -0.231 4.088 4.320 -0.001 0.000 0.221 254 A C 1.904 179.501 177.584 0.021 0.000 1.178 254 A CA 1.757 53.824 52.037 0.050 0.000 0.642 254 A CB -0.228 18.856 19.000 0.140 0.000 0.816 254 A HN -0.026 nan 8.150 nan 0.000 0.453 255 K N -0.665 119.723 120.400 -0.021 0.000 2.372 255 K HA 0.497 4.816 4.320 -0.001 0.000 0.200 255 K C 0.660 177.249 176.600 -0.019 0.000 1.022 255 K CA 0.496 56.767 56.287 -0.025 0.000 1.125 255 K CB 0.116 32.575 32.500 -0.068 0.000 0.855 255 K HN 0.511 nan 8.250 nan 0.000 0.524 256 A N 0.000 122.811 122.820 -0.015 0.000 2.254 256 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 256 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 256 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 256 A HN 0.000 nan 8.150 nan 0.000 0.486