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 2hwd_1_1 DATA FIRST_RESID 5 DATA SEQUENCE NYIDEVLNEV LVVPNIKESH HTTSNSAPLL DAAETGHTSN VQPEDAIETR DATA SEQUENCE YVITSQTRDE MSIESFLGRS GCVHISRIKV DYTDYNGQDI NFTKWKITLQ DATA SEQUENCE EMAQIRRKFE LFTYVRFDSE ITLVPCIAGR GDDIGHIVMQ YMYVPPGAPI DATA SEQUENCE PSKRNDFSWQ SGTNMSIFWQ HGQPFPRFSI PFLSIASAYY MFYDGYDGDN DATA SEQUENCE TSSKYGSVVT NDMGTICSRI VTEKQKLSVV ITTHIYHKAK HTKAWCPRPP DATA SEQUENCE RAVPYTHSHV TNYMPETGDV TTAIVRRNTI TTA 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.577 175.510 0.112 0.000 1.280 5 N CA 0.000 53.102 53.050 0.087 0.000 0.885 5 N CB 0.000 38.548 38.487 0.102 0.000 1.341 6 Y N 3.707 124.006 120.300 -0.003 0.000 1.940 6 Y HA -0.276 4.274 4.550 -0.000 0.000 0.250 6 Y C 2.560 178.458 175.900 -0.002 0.000 1.132 6 Y CA 2.269 60.368 58.100 -0.002 0.000 1.079 6 Y CB -0.679 37.780 38.460 -0.001 0.000 0.940 6 Y HN 0.187 nan 8.280 nan 0.000 0.490 7 I N 0.015 120.695 120.570 0.185 0.000 2.091 7 I HA -0.377 3.793 4.170 -0.000 0.000 0.240 7 I C 2.088 178.219 176.117 0.024 0.000 1.046 7 I CA 2.089 63.441 61.300 0.086 0.000 1.306 7 I CB -1.864 36.186 38.000 0.083 0.000 1.018 7 I HN 0.240 nan 8.210 nan 0.000 0.404 8 D N 0.153 120.569 120.400 0.027 0.000 2.190 8 D HA -0.212 4.428 4.640 -0.000 0.000 0.200 8 D C 2.260 178.545 176.300 -0.026 0.000 0.992 8 D CA 1.333 55.334 54.000 0.002 0.000 0.854 8 D CB -0.079 40.728 40.800 0.010 0.000 0.936 8 D HN 0.542 nan 8.370 nan 0.000 0.462 9 E N -1.014 119.154 120.200 -0.054 0.000 2.415 9 E HA 0.043 4.392 4.350 -0.000 0.000 0.197 9 E C 1.380 177.890 176.600 -0.150 0.000 1.007 9 E CA 0.127 56.465 56.400 -0.104 0.000 0.890 9 E CB 0.545 30.154 29.700 -0.151 0.000 0.891 9 E HN 0.014 nan 8.360 nan 0.000 0.496 10 V N 0.418 120.243 119.914 -0.149 0.000 3.379 10 V HA 0.021 4.141 4.120 -0.000 0.000 0.249 10 V C 1.429 177.483 176.094 -0.067 0.000 1.184 10 V CA 0.374 62.586 62.300 -0.146 0.000 1.106 10 V CB 0.409 32.111 31.823 -0.202 0.000 0.826 10 V HN 0.314 nan 8.190 nan 0.000 0.465 11 L N 0.187 121.383 121.223 -0.045 0.000 2.477 11 L HA 0.293 4.633 4.340 -0.000 0.000 0.220 11 L C 0.134 176.988 176.870 -0.027 0.000 1.106 11 L CA 0.580 55.406 54.840 -0.023 0.000 0.851 11 L CB -1.493 40.563 42.059 -0.006 0.000 0.994 11 L HN 0.507 nan 8.230 nan 0.000 0.462 12 N N 1.714 120.392 118.700 -0.037 0.000 2.525 12 N HA -0.213 4.527 4.740 -0.000 0.000 0.283 12 N C 0.074 175.569 175.510 -0.026 0.000 1.259 12 N CA 0.511 53.539 53.050 -0.036 0.000 0.689 12 N CB -1.174 37.293 38.487 -0.035 0.000 0.899 12 N HN 0.372 nan 8.380 nan 0.000 0.541 13 E N -0.497 119.689 120.200 -0.023 0.000 3.293 13 E HA 0.153 4.503 4.350 -0.000 0.000 0.174 13 E C 0.646 177.236 176.600 -0.016 0.000 0.958 13 E CA -0.175 56.214 56.400 -0.017 0.000 1.352 13 E CB 0.635 30.327 29.700 -0.012 0.000 1.066 13 E HN 0.262 nan 8.360 nan 0.000 0.448 14 V N 0.350 120.252 119.914 -0.020 0.000 2.229 14 V HA -0.110 4.010 4.120 -0.000 0.000 0.243 14 V C 0.806 176.890 176.094 -0.017 0.000 1.042 14 V CA 1.016 63.305 62.300 -0.018 0.000 1.000 14 V CB 0.005 31.815 31.823 -0.023 0.000 0.637 14 V HN 0.341 nan 8.190 nan 0.000 0.446 15 L N 1.608 122.820 121.223 -0.019 0.000 2.315 15 L HA 0.419 4.759 4.340 -0.000 0.000 0.278 15 L C -0.255 176.604 176.870 -0.019 0.000 1.088 15 L CA 0.414 55.242 54.840 -0.020 0.000 0.899 15 L CB 0.401 42.447 42.059 -0.023 0.000 1.277 15 L HN 0.080 nan 8.230 nan 0.000 0.431 16 V N 4.578 124.482 119.914 -0.017 0.000 2.713 16 V HA 0.562 4.682 4.120 -0.000 0.000 0.307 16 V C -0.128 175.956 176.094 -0.017 0.000 1.052 16 V CA -0.663 61.626 62.300 -0.018 0.000 0.967 16 V CB 2.558 34.371 31.823 -0.016 0.000 1.019 16 V HN 0.422 nan 8.190 nan 0.000 0.459 17 V N 7.122 127.024 119.914 -0.020 0.000 2.567 17 V HA 0.691 4.811 4.120 -0.000 0.000 0.289 17 V C -2.180 173.903 176.094 -0.018 0.000 1.049 17 V CA -1.624 60.665 62.300 -0.019 0.000 0.969 17 V CB 1.226 33.035 31.823 -0.022 0.000 0.995 17 V HN 0.926 nan 8.190 nan 0.000 0.471 18 P HA 0.183 nan 4.420 nan 0.000 0.271 18 P C -1.008 176.282 177.300 -0.015 0.000 1.238 18 P CA 0.027 63.123 63.100 -0.008 0.000 0.794 18 P CB 0.284 31.984 31.700 0.001 0.000 0.959 19 N N -0.427 118.267 118.700 -0.010 0.000 2.518 19 N HA 0.478 5.218 4.740 -0.000 0.000 0.284 19 N C -0.564 174.947 175.510 0.002 0.000 1.230 19 N CA -0.932 52.097 53.050 -0.034 0.000 0.941 19 N CB 0.741 39.173 38.487 -0.090 0.000 1.219 19 N HN 0.193 nan 8.380 nan 0.000 0.560 20 I N 1.018 121.583 120.570 -0.009 0.000 2.291 20 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 20 I C 0.543 176.728 176.117 0.113 0.000 1.050 20 I CA -0.426 60.891 61.300 0.029 0.000 1.245 20 I CB -0.040 37.962 38.000 0.004 0.000 1.405 20 I HN 0.516 nan 8.210 nan 0.000 0.478 21 K N 3.883 124.374 120.400 0.151 0.000 2.202 21 K HA 0.188 4.508 4.320 -0.000 0.000 0.238 21 K C 0.278 176.976 176.600 0.164 0.000 1.070 21 K CA -0.453 55.975 56.287 0.235 0.000 0.859 21 K CB 0.803 33.373 32.500 0.117 0.000 1.140 21 K HN 0.506 nan 8.250 nan 0.000 0.515 22 E N 0.404 120.658 120.200 0.091 0.000 2.242 22 E HA 0.155 4.505 4.350 -0.000 0.000 0.275 22 E C -1.149 175.438 176.600 -0.022 0.000 1.002 22 E CA -0.543 55.863 56.400 0.009 0.000 0.841 22 E CB 1.195 30.866 29.700 -0.047 0.000 1.109 22 E HN 0.575 nan 8.360 nan 0.000 0.394 23 S N 2.797 118.431 115.700 -0.111 0.000 2.671 23 S HA 0.587 5.057 4.470 -0.000 0.000 0.299 23 S C -0.634 173.732 174.600 -0.391 0.000 1.116 23 S CA -0.933 57.211 58.200 -0.093 0.000 0.912 23 S CB 1.440 64.620 63.200 -0.032 0.000 1.130 23 S HN 0.557 nan 8.310 nan 0.000 0.501 24 H N -0.412 118.636 119.070 -0.036 0.000 2.906 24 H HA 0.424 4.980 4.556 -0.000 0.000 0.337 24 H C -0.504 174.795 175.328 -0.049 0.000 1.257 24 H CA -0.646 55.351 56.048 -0.085 0.000 1.192 24 H CB 1.185 30.836 29.762 -0.184 0.000 1.912 24 H HN 0.893 nan 8.280 nan 0.000 0.573 25 H N -0.180 118.967 119.070 0.129 0.000 2.607 25 H HA 0.277 4.833 4.556 -0.000 0.000 0.367 25 H C -0.239 175.122 175.328 0.054 0.000 1.181 25 H CA -0.249 55.837 56.048 0.063 0.000 1.402 25 H CB 1.094 30.883 29.762 0.046 0.000 1.474 25 H HN 0.512 nan 8.280 nan 0.000 0.596 26 T N -0.301 114.381 114.554 0.213 0.000 3.031 26 T HA 0.229 4.579 4.350 -0.000 0.000 0.305 26 T C -0.549 174.219 174.700 0.113 0.000 0.985 26 T CA -0.873 61.302 62.100 0.125 0.000 1.008 26 T CB 0.804 69.713 68.868 0.069 0.000 1.005 26 T HN 0.652 nan 8.240 nan 0.000 0.444 27 T N 3.532 118.154 114.554 0.113 0.000 3.256 27 T HA 0.416 4.765 4.350 -0.000 0.000 0.249 27 T C -0.123 174.607 174.700 0.050 0.000 0.975 27 T CA -0.396 61.748 62.100 0.074 0.000 1.011 27 T CB -0.082 68.838 68.868 0.087 0.000 1.127 27 T HN 0.600 nan 8.240 nan 0.000 0.543 28 S N 1.169 116.894 115.700 0.043 0.000 2.513 28 S HA 0.353 4.823 4.470 -0.000 0.000 0.299 28 S C 1.126 175.740 174.600 0.023 0.000 1.087 28 S CA -0.881 57.337 58.200 0.030 0.000 1.012 28 S CB 1.941 65.157 63.200 0.026 0.000 1.044 28 S HN 0.423 nan 8.310 nan 0.000 0.485 29 N N 2.183 120.893 118.700 0.018 0.000 2.122 29 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 29 N C 0.709 176.228 175.510 0.014 0.000 0.966 29 N CA 2.064 55.122 53.050 0.014 0.000 0.891 29 N CB -0.179 38.315 38.487 0.012 0.000 1.065 29 N HN 0.577 nan 8.380 nan 0.000 0.704 30 S N -0.569 115.139 115.700 0.013 0.000 2.555 30 S HA 0.313 4.783 4.470 -0.000 0.000 0.293 30 S C -0.568 174.041 174.600 0.015 0.000 1.248 30 S CA -0.230 57.977 58.200 0.013 0.000 1.096 30 S CB -0.124 63.083 63.200 0.011 0.000 0.881 30 S HN 0.433 nan 8.310 nan 0.000 0.498 31 A N 7.917 130.746 122.820 0.014 0.000 2.444 31 A HA 0.514 4.834 4.320 -0.000 0.000 0.332 31 A C -0.940 176.652 177.584 0.014 0.000 1.430 31 A CA -1.406 50.640 52.037 0.015 0.000 0.975 31 A CB 0.408 19.416 19.000 0.014 0.000 1.147 31 A HN 0.787 nan 8.150 nan 0.000 0.524 32 P HA -0.092 nan 4.420 nan 0.000 0.223 32 P C 0.961 178.269 177.300 0.014 0.000 1.151 32 P CA 0.579 63.687 63.100 0.014 0.000 0.787 32 P CB 0.257 31.965 31.700 0.014 0.000 0.788 33 L N -1.084 120.148 121.223 0.014 0.000 2.551 33 L HA 0.047 4.387 4.340 -0.000 0.000 0.228 33 L C 1.338 178.216 176.870 0.013 0.000 1.153 33 L CA 0.852 55.700 54.840 0.013 0.000 0.851 33 L CB -0.772 41.295 42.059 0.013 0.000 0.959 33 L HN -0.062 nan 8.230 nan 0.000 0.451 34 L N 0.511 121.742 121.223 0.014 0.000 2.264 34 L HA 0.337 4.677 4.340 -0.000 0.000 0.287 34 L C -0.392 176.489 176.870 0.017 0.000 1.039 34 L CA -0.174 54.675 54.840 0.014 0.000 0.829 34 L CB 0.826 42.893 42.059 0.013 0.000 1.211 34 L HN 0.075 nan 8.230 nan 0.000 0.427 35 D N 3.077 123.489 120.400 0.019 0.000 2.579 35 D HA 0.544 5.184 4.640 -0.000 0.000 0.257 35 D C -1.431 174.884 176.300 0.025 0.000 1.176 35 D CA -0.594 53.422 54.000 0.026 0.000 0.914 35 D CB 2.838 43.657 40.800 0.032 0.000 1.431 35 D HN 0.389 nan 8.370 nan 0.000 0.454 36 A N 1.089 123.926 122.820 0.029 0.000 2.508 36 A HA 0.581 4.901 4.320 -0.000 0.000 0.336 36 A C 0.775 178.369 177.584 0.018 0.000 1.360 36 A CA 0.099 52.148 52.037 0.020 0.000 0.841 36 A CB 0.449 19.459 19.000 0.015 0.000 1.136 36 A HN 0.584 nan 8.150 nan 0.000 0.489 37 A N 1.688 124.518 122.820 0.015 0.000 2.255 37 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 37 A C 1.471 179.047 177.584 -0.013 0.000 1.175 37 A CA 1.933 53.976 52.037 0.010 0.000 0.682 37 A CB -0.335 18.670 19.000 0.007 0.000 0.784 37 A HN 0.826 nan 8.150 nan 0.000 0.482 38 E N -0.775 119.414 120.200 -0.018 0.000 2.274 38 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 38 E C 1.960 178.520 176.600 -0.066 0.000 0.996 38 E CA 1.213 57.594 56.400 -0.032 0.000 0.840 38 E CB -0.236 29.452 29.700 -0.021 0.000 0.772 38 E HN 0.834 nan 8.360 nan 0.000 0.491 39 T N -2.525 111.976 114.554 -0.087 0.000 3.098 39 T HA 0.019 4.369 4.350 -0.000 0.000 0.266 39 T C 1.790 176.256 174.700 -0.390 0.000 1.145 39 T CA 0.583 62.569 62.100 -0.191 0.000 1.092 39 T CB -0.141 68.654 68.868 -0.122 0.000 0.908 39 T HN 0.309 nan 8.240 nan 0.000 0.526 40 G N 0.909 109.585 108.800 -0.208 0.000 2.245 40 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 40 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 40 G C 0.137 174.960 174.900 -0.129 0.000 0.985 40 G CA 0.538 45.541 45.100 -0.162 0.000 0.625 40 G HN 0.770 nan 8.290 nan 0.000 0.536 41 H N 0.272 119.348 119.070 0.010 0.000 2.598 41 H HA 0.549 5.105 4.556 -0.000 0.000 0.371 41 H C 0.578 175.911 175.328 0.008 0.000 1.468 41 H CA 0.612 56.666 56.048 0.010 0.000 1.454 41 H CB 0.543 30.311 29.762 0.010 0.000 1.579 41 H HN 0.180 nan 8.280 nan 0.000 0.611 42 T N 0.302 114.966 114.554 0.184 0.000 2.888 42 T HA 0.181 4.531 4.350 -0.000 0.000 0.284 42 T C 0.090 174.830 174.700 0.067 0.000 1.017 42 T CA -0.790 61.363 62.100 0.088 0.000 1.022 42 T CB 1.625 70.525 68.868 0.053 0.000 1.013 42 T HN 0.512 nan 8.240 nan 0.000 0.465 43 S N 1.293 117.021 115.700 0.047 0.000 2.576 43 S HA 0.102 4.572 4.470 -0.000 0.000 0.272 43 S C 0.313 174.924 174.600 0.019 0.000 1.352 43 S CA -0.247 57.972 58.200 0.032 0.000 1.021 43 S CB -0.049 63.164 63.200 0.023 0.000 0.887 43 S HN 0.767 nan 8.310 nan 0.000 0.542 44 N N 1.939 120.647 118.700 0.013 0.000 2.791 44 N HA 0.450 5.190 4.740 -0.000 0.000 0.265 44 N C -1.485 174.029 175.510 0.007 0.000 1.580 44 N CA -0.347 52.707 53.050 0.005 0.000 0.809 44 N CB 0.625 39.111 38.487 -0.002 0.000 1.178 44 N HN 0.277 nan 8.380 nan 0.000 0.499 45 V N 1.146 121.065 119.914 0.008 0.000 2.960 45 V HA 0.564 4.684 4.120 -0.000 0.000 0.315 45 V C -0.653 175.445 176.094 0.007 0.000 1.087 45 V CA -0.503 61.802 62.300 0.008 0.000 0.982 45 V CB 2.121 33.950 31.823 0.010 0.000 1.039 45 V HN 0.422 nan 8.190 nan 0.000 0.437 46 Q N 2.886 122.691 119.800 0.008 0.000 2.683 46 Q HA 0.453 4.793 4.340 -0.000 0.000 0.302 46 Q C -2.107 173.898 176.000 0.008 0.000 1.042 46 Q CA -1.636 54.172 55.803 0.007 0.000 0.773 46 Q CB 1.417 30.160 28.738 0.008 0.000 1.508 46 Q HN 0.376 nan 8.270 nan 0.000 0.459 47 P HA -0.200 nan 4.420 nan 0.000 0.213 47 P C 0.536 177.841 177.300 0.009 0.000 1.170 47 P CA 1.705 64.808 63.100 0.006 0.000 0.902 47 P CB 0.283 31.985 31.700 0.004 0.000 0.789 48 E N -0.202 120.005 120.200 0.013 0.000 2.171 48 E HA -0.197 4.152 4.350 -0.000 0.000 0.197 48 E C 1.856 178.465 176.600 0.016 0.000 0.997 48 E CA 1.444 57.853 56.400 0.015 0.000 0.810 48 E CB -0.644 29.070 29.700 0.023 0.000 0.738 48 E HN 0.332 nan 8.360 nan 0.000 0.467 49 D N -0.117 120.292 120.400 0.015 0.000 2.103 49 D HA -0.058 4.582 4.640 -0.000 0.000 0.199 49 D C 1.902 178.213 176.300 0.018 0.000 0.978 49 D CA 1.518 55.529 54.000 0.017 0.000 0.829 49 D CB -0.220 40.588 40.800 0.014 0.000 0.981 49 D HN 0.228 nan 8.370 nan 0.000 0.464 50 A N 0.336 123.165 122.820 0.015 0.000 1.970 50 A HA 0.146 4.466 4.320 -0.000 0.000 0.216 50 A C 1.401 178.994 177.584 0.015 0.000 1.170 50 A CA 0.594 52.640 52.037 0.014 0.000 0.645 50 A CB -0.216 18.790 19.000 0.010 0.000 0.816 50 A HN 0.393 nan 8.150 nan 0.000 0.447 51 I N -5.340 115.237 120.570 0.012 0.000 3.457 51 I HA 0.602 4.772 4.170 -0.000 0.000 0.307 51 I C -0.678 175.443 176.117 0.006 0.000 1.138 51 I CA -1.005 60.300 61.300 0.010 0.000 0.974 51 I CB 1.789 39.791 38.000 0.004 0.000 1.324 51 I HN -0.131 nan 8.210 nan 0.000 0.485 52 E N 1.749 121.948 120.200 -0.002 0.000 2.167 52 E HA 0.232 4.582 4.350 -0.000 0.000 0.247 52 E C -0.573 176.003 176.600 -0.040 0.000 0.961 52 E CA -0.398 55.984 56.400 -0.029 0.000 0.797 52 E CB 0.931 30.616 29.700 -0.024 0.000 1.182 52 E HN 0.636 nan 8.360 nan 0.000 0.437 53 T N 1.194 115.728 114.554 -0.034 0.000 2.701 53 T HA 0.128 4.478 4.350 -0.000 0.000 0.303 53 T C 1.025 175.711 174.700 -0.024 0.000 1.030 53 T CA 0.100 62.190 62.100 -0.016 0.000 1.010 53 T CB 0.649 69.517 68.868 0.001 0.000 1.007 53 T HN 0.542 nan 8.240 nan 0.000 0.532 54 R N 0.327 120.837 120.500 0.016 0.000 1.895 54 R HA 0.482 4.822 4.340 -0.000 0.000 0.129 54 R C -1.015 175.383 176.300 0.164 0.000 2.021 54 R CA -0.515 55.613 56.100 0.046 0.000 1.709 54 R CB 0.233 30.560 30.300 0.044 0.000 1.397 54 R HN 0.508 nan 8.270 nan 0.000 0.484 55 Y N 0.529 120.815 120.300 -0.023 0.000 2.215 55 Y HA 0.405 4.955 4.550 -0.000 0.000 0.314 55 Y C -2.188 173.706 175.900 -0.010 0.000 1.246 55 Y CA -1.349 56.743 58.100 -0.014 0.000 1.321 55 Y CB 1.625 40.080 38.460 -0.009 0.000 1.293 55 Y HN 0.231 nan 8.280 nan 0.000 0.387 56 V N 7.336 127.059 119.914 -0.318 0.000 2.483 56 V HA 0.491 4.611 4.120 -0.000 0.000 0.297 56 V C -0.001 175.852 176.094 -0.403 0.000 1.027 56 V CA -0.844 61.267 62.300 -0.314 0.000 0.855 56 V CB 1.947 33.687 31.823 -0.137 0.000 0.995 56 V HN 0.633 nan 8.190 nan 0.000 0.424 57 I N 4.902 125.211 120.570 -0.434 0.000 2.337 57 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 57 I C 1.315 177.333 176.117 -0.166 0.000 1.046 57 I CA 0.092 61.207 61.300 -0.308 0.000 1.324 57 I CB 1.467 39.305 38.000 -0.271 0.000 1.409 57 I HN 0.846 nan 8.210 nan 0.000 0.494 58 T N 1.934 116.417 114.554 -0.118 0.000 2.801 58 T HA 0.387 4.736 4.350 -0.000 0.000 0.324 58 T C 0.539 175.204 174.700 -0.058 0.000 1.088 58 T CA 0.006 62.060 62.100 -0.076 0.000 0.975 58 T CB 1.121 69.954 68.868 -0.058 0.000 1.316 58 T HN 0.708 nan 8.240 nan 0.000 0.533 59 S N -1.287 114.387 115.700 -0.044 0.000 4.189 59 S HA 0.150 4.620 4.470 -0.000 0.000 0.082 59 S C -0.928 173.655 174.600 -0.029 0.000 0.857 59 S CA -0.871 57.308 58.200 -0.034 0.000 0.856 59 S CB -1.404 61.774 63.200 -0.037 0.000 0.873 59 S HN 0.863 nan 8.310 nan 0.000 0.747 60 Q N 1.025 120.808 119.800 -0.028 0.000 2.340 60 Q HA 0.744 5.084 4.340 -0.000 0.000 0.268 60 Q C -0.881 175.105 176.000 -0.024 0.000 1.031 60 Q CA -0.649 55.138 55.803 -0.026 0.000 0.804 60 Q CB 1.873 30.595 28.738 -0.027 0.000 1.286 60 Q HN 0.263 nan 8.270 nan 0.000 0.448 61 T N 1.324 115.864 114.554 -0.023 0.000 2.929 61 T HA 0.388 4.737 4.350 -0.000 0.000 0.284 61 T C 0.371 175.057 174.700 -0.024 0.000 1.014 61 T CA -0.885 61.202 62.100 -0.022 0.000 1.051 61 T CB 0.914 69.769 68.868 -0.021 0.000 1.028 61 T HN 0.449 nan 8.240 nan 0.000 0.485 62 R N 1.182 121.668 120.500 -0.024 0.000 2.694 62 R HA 0.167 4.507 4.340 -0.000 0.000 0.334 62 R C 0.055 176.341 176.300 -0.025 0.000 1.143 62 R CA -0.180 55.904 56.100 -0.027 0.000 1.073 62 R CB 0.121 30.404 30.300 -0.029 0.000 1.366 62 R HN 0.534 nan 8.270 nan 0.000 0.577 63 D N 1.581 121.968 120.400 -0.022 0.000 2.075 63 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 63 D C 1.449 177.741 176.300 -0.014 0.000 0.985 63 D CA 1.212 55.200 54.000 -0.020 0.000 0.834 63 D CB 0.078 40.864 40.800 -0.023 0.000 0.987 63 D HN 0.262 nan 8.370 nan 0.000 0.452 64 E N -0.601 119.593 120.200 -0.011 0.000 2.501 64 E HA -0.087 4.263 4.350 -0.000 0.000 0.203 64 E C 0.582 177.184 176.600 0.004 0.000 1.072 64 E CA 0.318 56.719 56.400 0.002 0.000 0.885 64 E CB -0.079 29.623 29.700 0.003 0.000 0.813 64 E HN 0.220 nan 8.360 nan 0.000 0.556 65 M N 0.862 120.452 119.600 -0.016 0.000 3.007 65 M HA 0.149 4.629 4.480 -0.000 0.000 0.288 65 M C -0.901 175.383 176.300 -0.025 0.000 1.246 65 M CA -0.157 55.119 55.300 -0.039 0.000 1.040 65 M CB 1.056 33.622 32.600 -0.056 0.000 1.254 65 M HN -0.138 nan 8.290 nan 0.000 0.517 66 S N -0.026 115.677 115.700 0.005 0.000 2.473 66 S HA 0.429 4.899 4.470 -0.000 0.000 0.307 66 S C 1.176 175.802 174.600 0.044 0.000 1.094 66 S CA -0.755 57.446 58.200 0.002 0.000 1.070 66 S CB 1.590 64.784 63.200 -0.011 0.000 1.019 66 S HN 0.411 nan 8.310 nan 0.000 0.480 67 I N 1.325 121.901 120.570 0.010 0.000 2.730 67 I HA -0.235 3.935 4.170 -0.000 0.000 0.266 67 I C 2.183 178.286 176.117 -0.023 0.000 1.228 67 I CA 1.386 62.690 61.300 0.008 0.000 1.445 67 I CB -0.209 37.689 38.000 -0.170 0.000 1.102 67 I HN 0.670 nan 8.210 nan 0.000 0.464 68 E N 0.683 120.871 120.200 -0.020 0.000 2.364 68 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 68 E C 1.933 178.522 176.600 -0.017 0.000 0.990 68 E CA 0.806 57.183 56.400 -0.038 0.000 0.886 68 E CB 0.228 29.909 29.700 -0.031 0.000 0.866 68 E HN 0.424 nan 8.360 nan 0.000 0.493 69 S N -0.756 114.962 115.700 0.029 0.000 2.556 69 S HA 0.090 4.560 4.470 -0.000 0.000 0.216 69 S C 1.342 176.015 174.600 0.123 0.000 0.970 69 S CA -0.422 57.804 58.200 0.043 0.000 0.912 69 S CB -0.089 63.130 63.200 0.032 0.000 0.790 69 S HN 0.260 nan 8.310 nan 0.000 0.504 70 F N 2.140 122.065 119.950 -0.042 0.000 2.317 70 F HA 0.460 4.987 4.527 -0.000 0.000 0.290 70 F C 1.477 177.250 175.800 -0.045 0.000 1.075 70 F CA 0.196 58.182 58.000 -0.023 0.000 1.380 70 F CB -0.300 38.703 39.000 0.005 0.000 1.093 70 F HN 0.104 nan 8.300 nan 0.000 0.524 71 L N -0.334 120.797 121.223 -0.154 0.000 2.185 71 L HA 0.200 4.540 4.340 -0.000 0.000 0.198 71 L C 1.664 178.410 176.870 -0.206 0.000 1.079 71 L CA 0.740 55.365 54.840 -0.359 0.000 0.780 71 L CB -1.487 40.240 42.059 -0.554 0.000 0.955 71 L HN 0.120 nan 8.230 nan 0.000 0.462 72 G N 3.038 111.750 108.800 -0.146 0.000 2.554 72 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.280 72 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.280 72 G C 0.065 174.914 174.900 -0.085 0.000 0.635 72 G CA 0.184 45.216 45.100 -0.114 0.000 2.103 72 G HN 0.282 nan 8.290 nan 0.000 0.551 73 R N 0.877 121.331 120.500 -0.077 0.000 2.510 73 R HA 0.241 4.581 4.340 -0.000 0.000 0.287 73 R C -0.808 175.480 176.300 -0.020 0.000 1.084 73 R CA -0.735 55.334 56.100 -0.051 0.000 0.934 73 R CB 1.424 31.703 30.300 -0.035 0.000 1.201 73 R HN 0.148 nan 8.270 nan 0.000 0.431 74 S N 0.932 116.614 115.700 -0.032 0.000 2.537 74 S HA 0.375 4.845 4.470 -0.000 0.000 0.286 74 S C 0.320 175.087 174.600 0.279 0.000 1.299 74 S CA 0.182 58.415 58.200 0.055 0.000 1.067 74 S CB 0.905 64.047 63.200 -0.098 0.000 0.864 74 S HN 0.716 nan 8.310 nan 0.000 0.494 75 G N 1.320 110.389 108.800 0.448 0.000 2.719 75 G HA2 0.389 4.349 3.960 -0.000 0.000 0.298 75 G HA3 0.389 4.349 3.960 -0.000 0.000 0.298 75 G C -0.637 174.165 174.900 -0.162 0.000 1.433 75 G CA -0.574 44.701 45.100 0.291 0.000 1.034 75 G HN 0.837 nan 8.290 nan 0.000 0.517 76 C N 2.582 121.465 119.300 -0.696 0.000 2.590 76 C HA 0.308 4.768 4.460 -0.000 0.000 0.411 76 C C 1.740 176.540 174.990 -0.316 0.000 1.420 76 C CA 0.808 59.342 59.018 -0.807 0.000 1.643 76 C CB -0.728 26.615 27.740 -0.661 0.000 2.528 76 C HN 1.088 nan 8.230 nan 0.000 0.606 77 V N 2.392 122.160 119.914 -0.243 0.000 3.382 77 V HA 0.433 4.553 4.120 -0.000 0.000 0.296 77 V C -0.158 175.919 176.094 -0.029 0.000 1.529 77 V CA 0.446 62.695 62.300 -0.086 0.000 1.048 77 V CB -0.766 31.041 31.823 -0.026 0.000 0.878 77 V HN 0.966 nan 8.190 nan 0.000 0.442 78 H N -0.315 118.544 119.070 -0.351 0.000 3.093 78 H HA 0.554 5.109 4.556 -0.000 0.000 0.312 78 H C -1.747 173.274 175.328 -0.510 0.000 1.213 78 H CA -0.708 55.010 56.048 -0.550 0.000 1.366 78 H CB 1.279 30.317 29.762 -1.206 0.000 1.998 78 H HN 0.153 nan 8.280 nan 0.000 0.522 79 I N 3.821 123.692 120.570 -1.165 0.000 2.621 79 I HA 0.167 4.337 4.170 -0.000 0.000 0.276 79 I C 0.253 175.733 176.117 -1.063 0.000 1.118 79 I CA -0.552 60.145 61.300 -1.005 0.000 1.159 79 I CB 0.949 38.514 38.000 -0.725 0.000 1.357 79 I HN 0.471 nan 8.210 nan 0.000 0.513 80 S N 5.281 120.345 115.700 -1.060 0.000 2.546 80 S HA 0.227 4.697 4.470 -0.000 0.000 0.290 80 S C -0.036 174.333 174.600 -0.384 0.000 1.290 80 S CA 0.221 58.077 58.200 -0.574 0.000 1.069 80 S CB 0.565 63.564 63.200 -0.336 0.000 0.846 80 S HN 0.636 nan 8.310 nan 0.000 0.495 81 R N 3.931 124.266 120.500 -0.276 0.000 2.686 81 R HA 0.669 5.009 4.340 -0.000 0.000 0.283 81 R C -1.355 174.842 176.300 -0.171 0.000 0.978 81 R CA -0.658 55.314 56.100 -0.214 0.000 0.897 81 R CB 1.040 31.222 30.300 -0.197 0.000 1.192 81 R HN 0.730 nan 8.270 nan 0.000 0.457 82 I N 4.888 125.364 120.570 -0.157 0.000 2.540 82 I HA 0.187 4.357 4.170 -0.000 0.000 0.280 82 I C -0.750 175.287 176.117 -0.134 0.000 1.083 82 I CA -0.841 60.372 61.300 -0.145 0.000 1.080 82 I CB 1.863 39.777 38.000 -0.144 0.000 1.205 82 I HN 0.526 nan 8.210 nan 0.000 0.459 83 K N 5.870 126.194 120.400 -0.127 0.000 2.231 83 K HA 0.530 4.850 4.320 -0.000 0.000 0.275 83 K C -0.309 176.200 176.600 -0.152 0.000 1.105 83 K CA -0.576 55.636 56.287 -0.124 0.000 0.931 83 K CB 0.873 33.311 32.500 -0.103 0.000 1.296 83 K HN 0.248 nan 8.250 nan 0.000 0.446 84 V N 1.771 121.566 119.914 -0.198 0.000 3.287 84 V HA 0.006 4.126 4.120 -0.000 0.000 0.306 84 V C 0.353 176.244 176.094 -0.339 0.000 1.103 84 V CA -0.117 62.001 62.300 -0.303 0.000 1.159 84 V CB 0.575 32.103 31.823 -0.491 0.000 1.036 84 V HN 0.867 nan 8.190 nan 0.000 0.487 85 D N -0.809 119.345 120.400 -0.411 0.000 2.819 85 D HA 0.384 5.023 4.640 -0.000 0.000 0.232 85 D C -0.773 175.249 176.300 -0.463 0.000 1.160 85 D CA -0.414 53.400 54.000 -0.310 0.000 0.858 85 D CB 1.788 42.525 40.800 -0.106 0.000 1.610 85 D HN 0.395 nan 8.370 nan 0.000 0.481 86 Y N 0.442 120.626 120.300 -0.193 0.000 2.423 86 Y HA 0.027 4.577 4.550 -0.000 0.000 0.257 86 Y C 2.366 178.156 175.900 -0.184 0.000 1.087 86 Y CA 0.714 58.613 58.100 -0.335 0.000 1.258 86 Y CB -0.038 38.230 38.460 -0.319 0.000 1.237 86 Y HN 0.530 nan 8.280 nan 0.000 0.517 87 T N -1.136 113.434 114.554 0.027 0.000 2.622 87 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 87 T C 0.510 175.241 174.700 0.051 0.000 1.047 87 T CA 1.859 63.976 62.100 0.028 0.000 1.159 87 T CB -0.335 68.542 68.868 0.014 0.000 0.863 87 T HN 0.070 nan 8.240 nan 0.000 0.422 88 D N 0.028 120.468 120.400 0.066 0.000 2.481 88 D HA 0.381 5.020 4.640 -0.000 0.000 0.246 88 D C -1.943 174.481 176.300 0.208 0.000 1.109 88 D CA -0.737 53.328 54.000 0.109 0.000 0.845 88 D CB 0.803 41.650 40.800 0.079 0.000 1.160 88 D HN 0.241 nan 8.370 nan 0.000 0.534 89 Y N 4.100 124.429 120.300 0.048 0.000 2.360 89 Y HA 0.435 4.985 4.550 -0.000 0.000 0.337 89 Y C 1.035 176.958 175.900 0.038 0.000 1.039 89 Y CA -0.813 57.318 58.100 0.051 0.000 1.109 89 Y CB 0.437 38.949 38.460 0.086 0.000 1.201 89 Y HN 0.782 nan 8.280 nan 0.000 0.458 90 N N 1.311 120.031 118.700 0.033 0.000 1.570 90 N HA -0.204 4.536 4.740 -0.000 0.000 0.190 90 N C 0.222 175.779 175.510 0.078 0.000 0.844 90 N CA 0.279 53.320 53.050 -0.014 0.000 1.198 90 N CB -1.477 36.982 38.487 -0.046 0.000 1.523 90 N HN 1.150 nan 8.380 nan 0.000 0.430 91 G N 1.087 109.930 108.800 0.073 0.000 2.916 91 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.533 91 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.533 91 G C -0.709 174.257 174.900 0.111 0.000 1.516 91 G CA 0.505 45.655 45.100 0.083 0.000 0.944 91 G HN 0.794 nan 8.290 nan 0.000 0.555 92 Q N 0.424 120.287 119.800 0.105 0.000 2.322 92 Q HA 0.461 4.801 4.340 -0.000 0.000 0.256 92 Q C -0.020 176.080 176.000 0.166 0.000 0.960 92 Q CA 0.144 56.032 55.803 0.141 0.000 0.934 92 Q CB 0.293 29.089 28.738 0.096 0.000 1.200 92 Q HN 0.616 nan 8.270 nan 0.000 0.435 93 D N 3.155 123.752 120.400 0.328 0.000 2.846 93 D HA -0.149 4.491 4.640 -0.000 0.000 0.231 93 D C -1.145 175.134 176.300 -0.035 0.000 1.102 93 D CA 0.684 54.782 54.000 0.164 0.000 0.744 93 D CB -0.875 39.950 40.800 0.042 0.000 1.092 93 D HN 0.377 nan 8.370 nan 0.000 0.437 94 I N -0.471 120.177 120.570 0.131 0.000 2.802 94 I HA 0.251 4.421 4.170 -0.000 0.000 0.298 94 I C 1.073 177.257 176.117 0.111 0.000 1.176 94 I CA -0.535 60.779 61.300 0.024 0.000 1.025 94 I CB 1.591 39.636 38.000 0.075 0.000 1.243 94 I HN -0.023 nan 8.210 nan 0.000 0.424 95 N N 1.645 120.329 118.700 -0.026 0.000 2.815 95 N HA -0.264 4.476 4.740 -0.000 0.000 0.247 95 N C -0.733 174.777 175.510 -0.001 0.000 1.030 95 N CA 1.221 54.267 53.050 -0.007 0.000 0.881 95 N CB -0.716 37.820 38.487 0.082 0.000 1.134 95 N HN 0.582 nan 8.380 nan 0.000 0.582 96 F N -0.570 119.326 119.950 -0.089 0.000 2.574 96 F HA 0.563 5.090 4.527 -0.000 0.000 0.313 96 F C -0.154 175.661 175.800 0.026 0.000 1.130 96 F CA -0.747 57.214 58.000 -0.065 0.000 0.936 96 F CB 1.497 40.465 39.000 -0.053 0.000 1.219 96 F HN -0.153 nan 8.300 nan 0.000 0.445 97 T N 2.410 116.901 114.554 -0.106 0.000 2.928 97 T HA 0.758 5.108 4.350 -0.000 0.000 0.284 97 T C -0.964 173.800 174.700 0.107 0.000 1.008 97 T CA -0.504 61.528 62.100 -0.113 0.000 1.057 97 T CB 1.332 70.170 68.868 -0.050 0.000 1.018 97 T HN 1.033 nan 8.240 nan 0.000 0.493 98 K N 1.508 121.956 120.400 0.079 0.000 2.508 98 K HA 0.710 5.030 4.320 -0.000 0.000 0.260 98 K C -1.838 174.875 176.600 0.187 0.000 0.949 98 K CA -1.154 55.234 56.287 0.168 0.000 0.834 98 K CB 1.860 34.467 32.500 0.177 0.000 1.365 98 K HN 0.801 nan 8.250 nan 0.000 0.437 99 W N 1.774 123.027 121.300 -0.078 0.000 3.851 99 W HA 0.174 4.834 4.660 -0.000 0.000 0.282 99 W C -2.257 174.152 176.519 -0.183 0.000 1.149 99 W CA -0.496 56.739 57.345 -0.184 0.000 1.131 99 W CB 0.779 30.044 29.460 -0.325 0.000 1.228 99 W HN 0.820 nan 8.180 nan 0.000 0.569 100 K N 7.260 127.111 120.400 -0.915 0.000 2.234 100 K HA 0.511 4.831 4.320 -0.000 0.000 0.277 100 K C 0.606 176.272 176.600 -1.557 0.000 1.038 100 K CA -0.508 55.224 56.287 -0.926 0.000 0.888 100 K CB 0.485 32.658 32.500 -0.545 0.000 1.091 100 K HN 0.395 nan 8.250 nan 0.000 0.467 101 I N 3.094 122.953 120.570 -1.186 0.000 3.248 101 I HA -0.121 4.049 4.170 -0.000 0.000 0.344 101 I C -0.273 175.387 176.117 -0.762 0.000 1.190 101 I CA 0.906 61.653 61.300 -0.922 0.000 1.489 101 I CB -2.151 35.597 38.000 -0.419 0.000 1.285 101 I HN 0.978 nan 8.210 nan 0.000 0.516 102 T N 3.602 117.790 114.554 -0.610 0.000 2.596 102 T HA 0.383 4.733 4.350 -0.000 0.000 0.234 102 T C 0.034 174.634 174.700 -0.166 0.000 2.121 102 T CA -0.654 61.235 62.100 -0.352 0.000 0.978 102 T CB 0.280 68.897 68.868 -0.419 0.000 2.336 102 T HN 0.459 nan 8.240 nan 0.000 0.385 103 L N -0.295 120.816 121.223 -0.186 0.000 3.878 103 L HA 0.306 4.646 4.340 -0.000 0.000 0.207 103 L C 1.442 178.183 176.870 -0.215 0.000 1.209 103 L CA -0.714 54.032 54.840 -0.158 0.000 1.453 103 L CB -0.704 41.224 42.059 -0.218 0.000 1.818 103 L HN 0.800 nan 8.230 nan 0.000 0.806 104 Q N 0.853 120.504 119.800 -0.249 0.000 2.090 104 Q HA -0.401 3.939 4.340 -0.000 0.000 0.199 104 Q C 1.253 177.065 176.000 -0.313 0.000 0.993 104 Q CA 2.422 58.031 55.803 -0.324 0.000 1.209 104 Q CB -1.217 27.343 28.738 -0.296 0.000 1.451 104 Q HN 0.601 nan 8.270 nan 0.000 0.472 105 E N -0.180 119.876 120.200 -0.240 0.000 2.516 105 E HA 0.109 4.459 4.350 -0.000 0.000 0.199 105 E C 0.281 176.831 176.600 -0.084 0.000 1.069 105 E CA 0.090 56.405 56.400 -0.141 0.000 0.876 105 E CB 0.253 29.945 29.700 -0.014 0.000 0.843 105 E HN 0.267 nan 8.360 nan 0.000 0.530 106 M N -0.847 118.680 119.600 -0.122 0.000 2.396 106 M HA 0.246 4.726 4.480 -0.000 0.000 0.222 106 M C -0.179 176.080 176.300 -0.068 0.000 0.972 106 M CA -0.221 55.034 55.300 -0.075 0.000 0.887 106 M CB 0.806 33.380 32.600 -0.043 0.000 2.378 106 M HN -0.005 nan 8.290 nan 0.000 0.446 107 A N 2.428 125.239 122.820 -0.016 0.000 3.029 107 A HA -0.238 4.082 4.320 -0.000 0.000 0.766 107 A C 1.186 178.835 177.584 0.108 0.000 0.556 107 A CA 1.997 54.110 52.037 0.125 0.000 2.662 107 A CB -0.864 18.250 19.000 0.191 0.000 1.338 107 A HN 0.964 nan 8.150 nan 0.000 0.815 108 Q N -2.149 117.730 119.800 0.131 0.000 2.533 108 Q HA -0.342 3.998 4.340 -0.000 0.000 0.230 108 Q C 1.805 177.868 176.000 0.106 0.000 1.357 108 Q CA 3.014 58.881 55.803 0.107 0.000 1.012 108 Q CB -0.739 28.043 28.738 0.074 0.000 0.962 108 Q HN 0.888 nan 8.270 nan 0.000 0.546 109 I N -1.020 119.596 120.570 0.078 0.000 2.585 109 I HA -0.112 4.057 4.170 -0.000 0.000 0.254 109 I C 2.478 178.651 176.117 0.094 0.000 1.129 109 I CA 0.943 62.294 61.300 0.086 0.000 1.455 109 I CB -0.230 37.795 38.000 0.042 0.000 1.111 109 I HN 0.106 nan 8.210 nan 0.000 0.433 110 R N 1.084 121.597 120.500 0.022 0.000 2.091 110 R HA -0.276 4.064 4.340 -0.000 0.000 0.238 110 R C 2.497 178.892 176.300 0.158 0.000 1.136 110 R CA 2.051 58.138 56.100 -0.022 0.000 0.959 110 R CB -0.360 29.830 30.300 -0.184 0.000 0.856 110 R HN 0.347 nan 8.270 nan 0.000 0.437 111 R N 1.335 121.983 120.500 0.247 0.000 2.122 111 R HA -0.221 4.119 4.340 -0.000 0.000 0.236 111 R C 2.103 178.556 176.300 0.255 0.000 1.129 111 R CA 2.522 58.810 56.100 0.315 0.000 0.925 111 R CB -0.575 29.874 30.300 0.250 0.000 0.850 111 R HN 0.117 nan 8.270 nan 0.000 0.431 112 K N -1.117 119.416 120.400 0.222 0.000 2.071 112 K HA -0.217 4.103 4.320 -0.000 0.000 0.217 112 K C 1.843 178.549 176.600 0.177 0.000 1.054 112 K CA 2.470 58.845 56.287 0.146 0.000 0.937 112 K CB -0.409 32.105 32.500 0.023 0.000 0.719 112 K HN 0.161 nan 8.250 nan 0.000 0.454 113 F N 1.167 121.163 119.950 0.077 0.000 2.025 113 F HA -0.075 4.452 4.527 -0.000 0.000 0.291 113 F C 2.049 177.981 175.800 0.219 0.000 1.150 113 F CA 1.345 59.476 58.000 0.218 0.000 1.166 113 F CB -0.839 38.309 39.000 0.246 0.000 0.995 113 F HN 0.100 nan 8.300 nan 0.000 0.474 114 E N 0.032 120.513 120.200 0.469 0.000 2.502 114 E HA -0.301 4.049 4.350 -0.000 0.000 0.224 114 E C 1.918 178.716 176.600 0.331 0.000 1.126 114 E CA 1.013 57.698 56.400 0.475 0.000 0.883 114 E CB -0.606 29.337 29.700 0.404 0.000 0.775 114 E HN 0.226 nan 8.360 nan 0.000 0.509 115 L N -0.409 120.825 121.223 0.019 0.000 2.456 115 L HA -0.044 4.296 4.340 -0.000 0.000 0.224 115 L C 0.137 176.628 176.870 -0.631 0.000 1.148 115 L CA 1.304 55.934 54.840 -0.350 0.000 0.825 115 L CB 0.051 41.774 42.059 -0.560 0.000 0.937 115 L HN -0.065 nan 8.230 nan 0.000 0.450 116 F N -3.292 116.816 119.950 0.264 0.000 2.576 116 F HA 0.357 4.884 4.527 -0.000 0.000 0.313 116 F C 1.528 177.505 175.800 0.294 0.000 1.078 116 F CA -0.846 57.292 58.000 0.230 0.000 0.921 116 F CB 0.655 39.803 39.000 0.247 0.000 1.232 116 F HN -0.442 nan 8.300 nan 0.000 0.459 117 T N -0.441 114.308 114.554 0.325 0.000 2.732 117 T HA -0.065 4.285 4.350 -0.000 0.000 0.261 117 T C -0.277 174.515 174.700 0.154 0.000 1.040 117 T CA 1.568 63.703 62.100 0.059 0.000 1.145 117 T CB -0.229 68.340 68.868 -0.497 0.000 0.866 117 T HN 0.329 nan 8.240 nan 0.000 0.427 118 Y N -0.818 119.790 120.300 0.515 0.000 2.562 118 Y HA 0.738 5.288 4.550 -0.000 0.000 0.343 118 Y C -0.142 176.144 175.900 0.644 0.000 1.025 118 Y CA -1.545 56.826 58.100 0.451 0.000 1.082 118 Y CB 1.423 39.981 38.460 0.163 0.000 1.264 118 Y HN -0.190 nan 8.280 nan 0.000 0.478 119 V N 1.586 121.992 119.914 0.819 0.000 3.178 119 V HA 0.696 4.816 4.120 -0.000 0.000 0.302 119 V C -1.497 175.089 176.094 0.819 0.000 1.262 119 V CA -0.907 61.893 62.300 0.833 0.000 1.030 119 V CB 2.955 35.335 31.823 0.928 0.000 1.074 119 V HN 0.818 nan 8.190 nan 0.000 0.438 120 R N 3.294 124.299 120.500 0.842 0.000 2.604 120 R HA 0.784 5.124 4.340 -0.000 0.000 0.270 120 R C -2.278 174.480 176.300 0.762 0.000 1.052 120 R CA -0.339 56.113 56.100 0.587 0.000 0.902 120 R CB 1.983 32.514 30.300 0.385 0.000 1.233 120 R HN 0.798 nan 8.270 nan 0.000 0.455 121 F N -1.026 119.191 119.950 0.445 0.000 2.793 121 F HA 0.328 4.855 4.527 -0.000 0.000 0.316 121 F C -1.797 174.273 175.800 0.450 0.000 1.147 121 F CA -1.560 56.677 58.000 0.394 0.000 0.930 121 F CB 0.329 39.570 39.000 0.402 0.000 1.277 121 F HN 0.446 nan 8.300 nan 0.000 0.443 122 D N 0.585 121.298 120.400 0.523 0.000 2.294 122 D HA 0.697 5.337 4.640 -0.000 0.000 0.250 122 D C -0.878 175.638 176.300 0.361 0.000 1.058 122 D CA -0.560 53.673 54.000 0.388 0.000 0.950 122 D CB 1.692 42.684 40.800 0.320 0.000 1.158 122 D HN 0.676 nan 8.370 nan 0.000 0.453 123 S N -0.374 115.505 115.700 0.298 0.000 2.568 123 S HA 0.461 4.931 4.470 -0.000 0.000 0.293 123 S C -0.795 173.807 174.600 0.003 0.000 1.089 123 S CA -1.152 57.154 58.200 0.175 0.000 0.945 123 S CB 1.571 65.053 63.200 0.470 0.000 1.077 123 S HN 0.612 nan 8.310 nan 0.000 0.485 124 E N 1.927 122.039 120.200 -0.148 0.000 2.070 124 E HA 0.436 4.786 4.350 -0.000 0.000 0.261 124 E C -1.078 175.413 176.600 -0.181 0.000 0.926 124 E CA -0.499 55.816 56.400 -0.141 0.000 0.760 124 E CB 0.074 29.699 29.700 -0.125 0.000 1.133 124 E HN 0.567 nan 8.360 nan 0.000 0.420 125 I N 3.817 124.222 120.570 -0.275 0.000 2.365 125 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 125 I C -0.393 175.509 176.117 -0.359 0.000 1.004 125 I CA -0.668 60.422 61.300 -0.350 0.000 1.311 125 I CB 1.620 39.214 38.000 -0.677 0.000 1.401 125 I HN 0.542 nan 8.210 nan 0.000 0.491 126 T N 6.247 120.690 114.554 -0.185 0.000 2.921 126 T HA 0.475 4.825 4.350 -0.000 0.000 0.297 126 T C -0.652 174.010 174.700 -0.064 0.000 1.013 126 T CA -0.618 61.410 62.100 -0.119 0.000 0.990 126 T CB 1.900 70.701 68.868 -0.112 0.000 1.023 126 T HN 0.061 nan 8.240 nan 0.000 0.447 127 L N 3.107 124.286 121.223 -0.072 0.000 2.272 127 L HA 0.530 4.870 4.340 -0.000 0.000 0.289 127 L C -0.085 176.791 176.870 0.010 0.000 1.032 127 L CA -0.709 54.074 54.840 -0.095 0.000 0.810 127 L CB 1.471 43.327 42.059 -0.339 0.000 1.205 127 L HN 0.575 nan 8.230 nan 0.000 0.422 128 V N 5.507 125.447 119.914 0.044 0.000 2.233 128 V HA 0.280 4.399 4.120 -0.000 0.000 0.261 128 V C -2.116 174.068 176.094 0.149 0.000 1.076 128 V CA -1.497 60.891 62.300 0.146 0.000 1.001 128 V CB 0.577 32.415 31.823 0.024 0.000 1.206 128 V HN 0.601 nan 8.190 nan 0.000 0.468 129 P HA 0.182 nan 4.420 nan 0.000 0.268 129 P C -0.514 176.815 177.300 0.049 0.000 1.204 129 P CA -0.005 62.977 63.100 -0.197 0.000 0.768 129 P CB 0.581 31.731 31.700 -0.917 0.000 0.842 130 C N 4.440 123.778 119.300 0.062 0.000 2.381 130 C HA 0.449 4.909 4.460 -0.000 0.000 0.328 130 C C 0.467 175.494 174.990 0.062 0.000 1.190 130 C CA -0.600 58.494 59.018 0.127 0.000 1.369 130 C CB -0.202 27.621 27.740 0.139 0.000 2.029 130 C HN 0.463 nan 8.230 nan 0.000 0.448 131 I N 3.265 123.891 120.570 0.094 0.000 2.281 131 I HA 0.392 4.562 4.170 -0.000 0.000 0.293 131 I C 0.832 176.965 176.117 0.025 0.000 1.085 131 I CA 0.279 61.606 61.300 0.045 0.000 1.257 131 I CB 0.435 38.464 38.000 0.048 0.000 1.430 131 I HN 0.771 nan 8.210 nan 0.000 0.489 132 A N 5.071 127.896 122.820 0.007 0.000 2.309 132 A HA 0.620 4.940 4.320 -0.000 0.000 0.290 132 A C 0.634 178.215 177.584 -0.005 0.000 1.206 132 A CA -0.399 51.641 52.037 0.004 0.000 0.850 132 A CB 0.339 19.338 19.000 -0.002 0.000 1.118 132 A HN 0.792 nan 8.150 nan 0.000 0.523 133 G N 1.511 110.312 108.800 0.000 0.000 2.356 133 G HA2 0.435 4.395 3.960 -0.000 0.000 0.300 133 G HA3 0.435 4.395 3.960 -0.000 0.000 0.300 133 G C 0.388 175.289 174.900 0.002 0.000 1.107 133 G CA -0.396 44.704 45.100 0.000 0.000 0.960 133 G HN 0.745 nan 8.290 nan 0.000 0.418 134 R N 1.586 122.087 120.500 0.002 0.000 2.437 134 R HA 0.276 4.616 4.340 -0.000 0.000 0.257 134 R C 1.232 177.536 176.300 0.007 0.000 0.927 134 R CA 0.360 56.460 56.100 -0.000 0.000 1.078 134 R CB 0.830 31.124 30.300 -0.010 0.000 1.161 134 R HN 0.618 nan 8.270 nan 0.000 0.529 135 G N -1.516 107.291 108.800 0.013 0.000 2.735 135 G HA2 0.128 4.088 3.960 -0.000 0.000 0.301 135 G HA3 0.128 4.088 3.960 -0.000 0.000 0.301 135 G C -0.465 174.441 174.900 0.010 0.000 1.279 135 G CA -0.441 44.668 45.100 0.016 0.000 1.019 135 G HN 0.023 nan 8.290 nan 0.000 0.497 136 D N -0.685 119.720 120.400 0.008 0.000 2.319 136 D HA 0.139 4.779 4.640 -0.000 0.000 0.230 136 D C -0.444 175.861 176.300 0.007 0.000 1.094 136 D CA 0.831 54.835 54.000 0.006 0.000 0.856 136 D CB 0.499 41.301 40.800 0.004 0.000 0.915 136 D HN 0.378 nan 8.370 nan 0.000 0.517 137 D N -0.490 119.915 120.400 0.008 0.000 2.145 137 D HA -0.050 4.590 4.640 -0.000 0.000 0.157 137 D C 0.683 176.988 176.300 0.009 0.000 1.106 137 D CA -0.424 53.582 54.000 0.009 0.000 0.890 137 D CB 0.282 41.088 40.800 0.010 0.000 3.058 137 D HN -0.031 nan 8.370 nan 0.000 0.495 138 I N 1.555 122.125 120.570 -0.001 0.000 3.428 138 I HA 0.450 4.620 4.170 -0.000 0.000 0.286 138 I C 1.321 177.443 176.117 0.009 0.000 1.287 138 I CA 0.669 61.963 61.300 -0.009 0.000 1.396 138 I CB -0.533 37.429 38.000 -0.063 0.000 1.062 138 I HN 0.571 nan 8.210 nan 0.000 0.471 139 G N 2.111 110.931 108.800 0.033 0.000 2.550 139 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.277 139 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.277 139 G C -0.224 174.768 174.900 0.154 0.000 1.190 139 G CA 0.728 45.880 45.100 0.087 0.000 0.971 139 G HN 0.839 nan 8.290 nan 0.000 0.559 140 H N 0.274 119.387 119.070 0.073 0.000 2.736 140 H HA 0.625 5.181 4.556 -0.000 0.000 0.271 140 H C 0.150 175.556 175.328 0.131 0.000 1.184 140 H CA -0.511 55.610 56.048 0.122 0.000 1.378 140 H CB 0.281 30.102 29.762 0.098 0.000 1.428 140 H HN 0.689 nan 8.280 nan 0.000 0.500 141 I N 6.561 127.095 120.570 -0.059 0.000 2.268 141 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 141 I C -0.784 175.346 176.117 0.022 0.000 1.125 141 I CA -0.427 60.876 61.300 0.005 0.000 1.236 141 I CB -0.228 37.812 38.000 0.066 0.000 1.469 141 I HN 0.312 nan 8.210 nan 0.000 0.512 142 V N 7.812 127.686 119.914 -0.066 0.000 3.139 142 V HA 0.096 4.216 4.120 -0.000 0.000 0.307 142 V C 0.269 176.412 176.094 0.082 0.000 1.095 142 V CA 0.383 62.709 62.300 0.044 0.000 1.160 142 V CB 1.472 33.326 31.823 0.051 0.000 1.003 142 V HN 0.844 nan 8.190 nan 0.000 0.489 143 M N 3.615 123.290 119.600 0.125 0.000 2.484 143 M HA 0.416 4.896 4.480 -0.000 0.000 0.289 143 M C -0.993 175.192 176.300 -0.190 0.000 1.206 143 M CA -0.142 55.151 55.300 -0.011 0.000 0.892 143 M CB 2.035 34.729 32.600 0.157 0.000 1.712 143 M HN 0.663 nan 8.290 nan 0.000 0.462 144 Q N 2.972 122.557 119.800 -0.357 0.000 2.320 144 Q HA 0.431 4.770 4.340 -0.000 0.000 0.268 144 Q C -2.127 173.819 176.000 -0.090 0.000 1.023 144 Q CA -0.563 54.995 55.803 -0.407 0.000 0.744 144 Q CB 1.141 29.481 28.738 -0.663 0.000 1.246 144 Q HN 0.709 nan 8.270 nan 0.000 0.462 145 Y N 3.866 124.197 120.300 0.052 0.000 2.361 145 Y HA 0.621 5.171 4.550 -0.000 0.000 0.332 145 Y C 0.431 176.469 175.900 0.230 0.000 1.101 145 Y CA -0.873 57.333 58.100 0.176 0.000 1.137 145 Y CB 1.574 40.143 38.460 0.181 0.000 1.207 145 Y HN 0.673 nan 8.280 nan 0.000 0.463 146 M N 2.282 122.104 119.600 0.370 0.000 2.694 146 M HA 0.397 4.876 4.480 -0.000 0.000 0.276 146 M C -2.463 173.976 176.300 0.231 0.000 1.167 146 M CA -0.885 54.588 55.300 0.289 0.000 0.849 146 M CB 2.009 34.717 32.600 0.179 0.000 1.705 146 M HN 0.603 nan 8.290 nan 0.000 0.504 147 Y N 1.995 122.342 120.300 0.079 0.000 2.327 147 Y HA 0.628 5.177 4.550 -0.000 0.000 0.336 147 Y C -1.288 174.601 175.900 -0.018 0.000 1.035 147 Y CA -0.148 57.989 58.100 0.062 0.000 1.165 147 Y CB 1.191 39.697 38.460 0.075 0.000 1.181 147 Y HN 0.460 nan 8.280 nan 0.000 0.494 148 V N 9.625 129.305 119.914 -0.389 0.000 2.305 148 V HA 0.316 4.436 4.120 -0.000 0.000 0.275 148 V C -2.159 173.606 176.094 -0.547 0.000 1.020 148 V CA -1.915 60.152 62.300 -0.388 0.000 0.811 148 V CB 0.788 32.453 31.823 -0.264 0.000 1.031 148 V HN 0.690 nan 8.190 nan 0.000 0.439 149 P HA 0.230 nan 4.420 nan 0.000 0.280 149 P C -2.228 174.916 177.300 -0.259 0.000 1.278 149 P CA -0.950 61.891 63.100 -0.432 0.000 0.787 149 P CB -0.071 31.507 31.700 -0.203 0.000 1.163 150 P HA -0.048 nan 4.420 nan 0.000 0.224 150 P C 0.413 177.652 177.300 -0.102 0.000 1.268 150 P CA 0.551 63.576 63.100 -0.125 0.000 0.686 150 P CB -0.717 30.930 31.700 -0.088 0.000 0.830 151 G N -1.026 107.733 108.800 -0.069 0.000 2.378 151 G HA2 0.460 4.420 3.960 -0.000 0.000 0.255 151 G HA3 0.460 4.420 3.960 -0.000 0.000 0.255 151 G C -0.685 174.173 174.900 -0.070 0.000 1.270 151 G CA 0.454 45.515 45.100 -0.065 0.000 0.876 151 G HN 0.587 nan 8.290 nan 0.000 0.521 152 A N 4.002 126.770 122.820 -0.086 0.000 2.612 152 A HA 0.848 5.167 4.320 -0.000 0.000 0.293 152 A C -2.811 174.714 177.584 -0.098 0.000 1.075 152 A CA -1.209 50.769 52.037 -0.098 0.000 0.680 152 A CB 1.744 20.660 19.000 -0.140 0.000 1.279 152 A HN 0.609 nan 8.150 nan 0.000 0.411 153 P HA 0.353 nan 4.420 nan 0.000 0.270 153 P C -1.003 176.191 177.300 -0.177 0.000 1.242 153 P CA 0.455 63.513 63.100 -0.069 0.000 0.768 153 P CB 0.148 31.833 31.700 -0.025 0.000 0.820 154 I N 6.925 127.423 120.570 -0.120 0.000 2.336 154 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 154 I C -2.041 174.003 176.117 -0.122 0.000 0.991 154 I CA -2.778 58.434 61.300 -0.148 0.000 1.227 154 I CB 0.959 38.923 38.000 -0.060 0.000 1.366 154 I HN 0.148 nan 8.210 nan 0.000 0.466 155 P HA 0.053 nan 4.420 nan 0.000 0.258 155 P C 0.455 177.656 177.300 -0.165 0.000 1.187 155 P CA 0.381 63.307 63.100 -0.290 0.000 0.767 155 P CB 0.654 32.068 31.700 -0.478 0.000 0.770 156 S N 2.330 118.008 115.700 -0.037 0.000 2.382 156 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 156 S C 0.394 175.086 174.600 0.154 0.000 1.027 156 S CA 1.394 59.650 58.200 0.093 0.000 0.991 156 S CB -0.303 62.939 63.200 0.070 0.000 0.823 156 S HN 0.558 nan 8.310 nan 0.000 0.469 157 K N -1.249 119.060 120.400 -0.152 0.000 2.610 157 K HA 0.439 4.759 4.320 -0.000 0.000 0.267 157 K C 0.012 176.408 176.600 -0.340 0.000 0.943 157 K CA -0.622 55.575 56.287 -0.149 0.000 0.862 157 K CB 0.585 33.169 32.500 0.141 0.000 1.376 157 K HN -0.111 nan 8.250 nan 0.000 0.412 158 R N 1.666 121.919 120.500 -0.411 0.000 2.362 158 R HA -0.376 3.963 4.340 -0.000 0.000 0.211 158 R C -0.283 175.641 176.300 -0.626 0.000 1.022 158 R CA 2.965 58.780 56.100 -0.476 0.000 0.630 158 R CB -0.886 29.241 30.300 -0.289 0.000 0.874 158 R HN 0.973 nan 8.270 nan 0.000 0.324 159 N N 0.486 119.000 118.700 -0.311 0.000 2.955 159 N HA 0.216 4.956 4.740 -0.000 0.000 0.242 159 N C -1.135 174.447 175.510 0.120 0.000 1.123 159 N CA -0.241 52.702 53.050 -0.178 0.000 0.949 159 N CB 1.504 39.907 38.487 -0.139 0.000 1.214 159 N HN 0.319 nan 8.380 nan 0.000 0.504 160 D N 0.132 120.797 120.400 0.440 0.000 2.101 160 D HA 0.188 4.828 4.640 -0.000 0.000 0.286 160 D C 0.529 177.095 176.300 0.442 0.000 1.145 160 D CA 1.067 55.286 54.000 0.364 0.000 0.883 160 D CB 0.097 41.069 40.800 0.287 0.000 0.935 160 D HN 0.495 nan 8.370 nan 0.000 0.313 161 F N -2.656 117.343 119.950 0.082 0.000 3.020 161 F HA 0.350 4.877 4.527 -0.000 0.000 0.392 161 F C 1.071 176.882 175.800 0.018 0.000 1.018 161 F CA -0.238 57.794 58.000 0.054 0.000 1.045 161 F CB -0.594 38.417 39.000 0.018 0.000 1.261 161 F HN -0.020 nan 8.300 nan 0.000 0.549 162 S N -1.035 114.297 115.700 -0.614 0.000 2.607 162 S HA -0.028 4.442 4.470 -0.000 0.000 0.224 162 S C 0.459 174.762 174.600 -0.494 0.000 0.969 162 S CA 0.332 58.069 58.200 -0.773 0.000 0.927 162 S CB -0.900 61.830 63.200 -0.783 0.000 0.772 162 S HN 0.526 nan 8.310 nan 0.000 0.533 163 W N 2.174 123.380 121.300 -0.157 0.000 3.305 163 W HA 0.404 5.064 4.660 -0.000 0.000 0.392 163 W C 1.666 178.183 176.519 -0.004 0.000 1.121 163 W CA -0.684 56.625 57.345 -0.059 0.000 1.909 163 W CB -0.294 29.128 29.460 -0.062 0.000 1.065 163 W HN 0.344 nan 8.180 nan 0.000 0.714 164 Q N -0.471 119.370 119.800 0.068 0.000 2.339 164 Q HA 0.017 4.357 4.340 -0.000 0.000 0.205 164 Q C 1.308 177.332 176.000 0.041 0.000 0.925 164 Q CA 0.659 56.503 55.803 0.069 0.000 0.898 164 Q CB 0.045 28.805 28.738 0.037 0.000 1.013 164 Q HN -0.038 nan 8.270 nan 0.000 0.504 165 S N 0.623 116.311 115.700 -0.020 0.000 3.549 165 S HA -0.211 4.259 4.470 -0.000 0.000 0.366 165 S C 1.111 175.700 174.600 -0.019 0.000 1.012 165 S CA 0.243 58.429 58.200 -0.022 0.000 1.141 165 S CB -1.455 61.783 63.200 0.064 0.000 0.910 165 S HN 0.792 nan 8.310 nan 0.000 0.471 166 G N 0.379 109.156 108.800 -0.038 0.000 2.499 166 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.221 166 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.221 166 G C 0.791 175.678 174.900 -0.021 0.000 1.109 166 G CA 1.513 46.600 45.100 -0.023 0.000 0.749 166 G HN 0.767 nan 8.290 nan 0.000 0.568 167 T N -1.582 112.953 114.554 -0.032 0.000 3.855 167 T HA 0.321 4.671 4.350 -0.000 0.000 0.313 167 T C -0.405 174.285 174.700 -0.017 0.000 0.938 167 T CA -0.544 61.544 62.100 -0.021 0.000 1.011 167 T CB -0.464 68.392 68.868 -0.020 0.000 1.188 167 T HN 0.228 nan 8.240 nan 0.000 0.477 168 N N 0.540 119.232 118.700 -0.013 0.000 2.509 168 N HA 0.630 5.370 4.740 -0.000 0.000 0.280 168 N C -1.370 174.159 175.510 0.032 0.000 1.306 168 N CA -0.875 52.180 53.050 0.008 0.000 0.782 168 N CB 1.709 40.178 38.487 -0.030 0.000 1.493 168 N HN 0.185 nan 8.380 nan 0.000 0.498 169 M N 1.394 121.032 119.600 0.064 0.000 2.268 169 M HA 0.495 4.975 4.480 -0.000 0.000 0.344 169 M C -1.432 174.944 176.300 0.125 0.000 1.106 169 M CA -0.247 55.081 55.300 0.047 0.000 1.010 169 M CB 0.714 33.280 32.600 -0.058 0.000 1.649 169 M HN 0.533 nan 8.290 nan 0.000 0.443 170 S N 6.635 122.443 115.700 0.181 0.000 2.672 170 S HA 0.547 5.017 4.470 -0.000 0.000 0.291 170 S C -0.620 174.256 174.600 0.459 0.000 1.145 170 S CA -0.794 57.628 58.200 0.370 0.000 1.013 170 S CB 1.686 65.179 63.200 0.488 0.000 1.017 170 S HN 0.828 nan 8.310 nan 0.000 0.487 171 I N 2.753 123.599 120.570 0.460 0.000 2.437 171 I HA 0.659 4.829 4.170 -0.000 0.000 0.298 171 I C -1.707 174.806 176.117 0.659 0.000 0.984 171 I CA -0.844 60.733 61.300 0.460 0.000 1.214 171 I CB 0.636 38.807 38.000 0.285 0.000 1.365 171 I HN 0.449 nan 8.210 nan 0.000 0.469 172 F N 6.589 126.692 119.950 0.255 0.000 2.482 172 F HA 0.435 4.962 4.527 -0.000 0.000 0.331 172 F C -0.806 175.216 175.800 0.370 0.000 1.115 172 F CA -0.700 57.481 58.000 0.303 0.000 0.955 172 F CB 1.502 40.629 39.000 0.213 0.000 1.136 172 F HN 0.539 nan 8.300 nan 0.000 0.452 173 W N 6.391 127.842 121.300 0.251 0.000 2.957 173 W HA 0.554 5.214 4.660 -0.000 0.000 0.336 173 W C -1.777 174.822 176.519 0.132 0.000 1.087 173 W CA -0.912 56.537 57.345 0.173 0.000 1.235 173 W CB 1.378 30.920 29.460 0.137 0.000 1.399 173 W HN 0.589 nan 8.180 nan 0.000 0.480 174 Q N 4.545 124.376 119.800 0.051 0.000 2.331 174 Q HA 0.238 4.578 4.340 -0.000 0.000 0.267 174 Q C -0.598 175.035 176.000 -0.611 0.000 1.006 174 Q CA -0.928 54.818 55.803 -0.096 0.000 0.818 174 Q CB 1.469 30.215 28.738 0.012 0.000 1.276 174 Q HN 0.638 nan 8.270 nan 0.000 0.450 175 H N 2.705 121.434 119.070 -0.569 0.000 3.221 175 H HA 0.091 4.647 4.556 -0.000 0.000 0.272 175 H C 0.926 176.002 175.328 -0.421 0.000 0.865 175 H CA 2.592 58.314 56.048 -0.543 0.000 1.419 175 H CB -0.128 29.591 29.762 -0.072 0.000 1.377 175 H HN 0.993 nan 8.280 nan 0.000 0.535 176 G N 3.804 112.088 108.800 -0.861 0.000 3.141 176 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.205 176 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.205 176 G C -0.383 174.194 174.900 -0.539 0.000 1.924 176 G CA -0.165 44.562 45.100 -0.622 0.000 1.573 176 G HN 0.782 nan 8.290 nan 0.000 0.591 177 Q N 2.988 122.488 119.800 -0.501 0.000 2.368 177 Q HA 0.247 4.587 4.340 -0.000 0.000 0.331 177 Q C -1.867 173.788 176.000 -0.575 0.000 1.086 177 Q CA -0.291 55.262 55.803 -0.417 0.000 1.031 177 Q CB -0.091 28.462 28.738 -0.308 0.000 1.125 177 Q HN 0.435 nan 8.270 nan 0.000 0.389 178 P HA -0.055 nan 4.420 nan 0.000 0.272 178 P C -0.399 176.844 177.300 -0.095 0.000 1.243 178 P CA -0.130 62.768 63.100 -0.336 0.000 0.803 178 P CB 0.265 31.874 31.700 -0.152 0.000 0.974 179 F N 0.537 120.598 119.950 0.184 0.000 2.623 179 F HA 0.073 4.600 4.527 -0.000 0.000 0.383 179 F C -1.195 174.743 175.800 0.231 0.000 1.077 179 F CA -0.951 57.225 58.000 0.292 0.000 1.268 179 F CB -1.287 37.806 39.000 0.156 0.000 1.053 179 F HN 0.198 nan 8.300 nan 0.000 0.571 180 P HA 0.309 nan 4.420 nan 0.000 0.280 180 P C -0.724 176.684 177.300 0.180 0.000 1.244 180 P CA -0.540 62.733 63.100 0.287 0.000 0.784 180 P CB 1.637 33.481 31.700 0.240 0.000 0.913 181 R N 2.733 123.341 120.500 0.180 0.000 2.739 181 R HA 0.682 5.022 4.340 -0.000 0.000 0.271 181 R C -1.389 175.040 176.300 0.214 0.000 1.010 181 R CA -0.507 55.636 56.100 0.072 0.000 0.897 181 R CB 1.433 31.766 30.300 0.056 0.000 1.236 181 R HN 0.558 nan 8.270 nan 0.000 0.466 182 F N -1.569 118.412 119.950 0.053 0.000 3.394 182 F HA 0.614 5.141 4.527 -0.000 0.000 0.329 182 F C -2.017 173.812 175.800 0.049 0.000 1.063 182 F CA -0.748 57.283 58.000 0.051 0.000 0.832 182 F CB 0.621 39.652 39.000 0.051 0.000 1.530 182 F HN 0.422 nan 8.300 nan 0.000 0.459 183 S N 0.207 116.335 115.700 0.713 0.000 2.705 183 S HA 0.910 5.380 4.470 -0.000 0.000 0.280 183 S C -1.553 173.305 174.600 0.431 0.000 1.174 183 S CA -0.749 57.689 58.200 0.396 0.000 0.823 183 S CB 2.193 65.518 63.200 0.208 0.000 1.162 183 S HN 0.727 nan 8.310 nan 0.000 0.487 184 I N 1.475 122.212 120.570 0.279 0.000 2.787 184 I HA 0.353 4.522 4.170 -0.000 0.000 0.294 184 I C -2.797 173.455 176.117 0.226 0.000 1.365 184 I CA -2.233 59.212 61.300 0.242 0.000 1.029 184 I CB 2.706 40.861 38.000 0.260 0.000 1.313 184 I HN 0.381 nan 8.210 nan 0.000 0.431 185 P HA 0.019 nan 4.420 nan 0.000 0.271 185 P C -0.687 176.774 177.300 0.269 0.000 1.233 185 P CA -0.075 63.157 63.100 0.220 0.000 0.789 185 P CB 0.390 32.191 31.700 0.168 0.000 0.951 186 F N 2.103 122.112 119.950 0.098 0.000 2.471 186 F HA 0.248 4.775 4.527 -0.000 0.000 0.365 186 F C -0.213 175.617 175.800 0.050 0.000 1.095 186 F CA -0.549 57.475 58.000 0.040 0.000 1.174 186 F CB -0.414 38.511 39.000 -0.126 0.000 1.105 186 F HN 0.031 nan 8.300 nan 0.000 0.535 187 L N 6.633 127.763 121.223 -0.156 0.000 2.466 187 L HA 0.311 4.651 4.340 -0.000 0.000 0.248 187 L C 0.160 176.885 176.870 -0.240 0.000 1.240 187 L CA -0.146 54.647 54.840 -0.079 0.000 1.180 187 L CB -0.660 41.420 42.059 0.036 0.000 1.413 187 L HN 0.690 nan 8.230 nan 0.000 0.406 188 S N 0.475 115.948 115.700 -0.379 0.000 2.546 188 S HA 0.486 4.956 4.470 -0.000 0.000 0.274 188 S C 0.882 175.493 174.600 0.018 0.000 1.121 188 S CA -0.856 57.221 58.200 -0.205 0.000 0.887 188 S CB 1.438 64.421 63.200 -0.362 0.000 1.094 188 S HN 0.463 nan 8.310 nan 0.000 0.474 189 I N 1.436 122.026 120.570 0.034 0.000 2.830 189 I HA 0.348 4.518 4.170 -0.000 0.000 0.263 189 I C 0.923 177.073 176.117 0.055 0.000 1.230 189 I CA 0.262 61.594 61.300 0.052 0.000 1.480 189 I CB -0.578 37.445 38.000 0.038 0.000 1.095 189 I HN 0.509 nan 8.210 nan 0.000 0.455 190 A N 0.673 123.526 122.820 0.056 0.000 2.279 190 A HA 0.506 4.826 4.320 -0.000 0.000 0.303 190 A C 1.209 178.813 177.584 0.034 0.000 1.108 190 A CA -0.287 51.753 52.037 0.005 0.000 0.830 190 A CB 0.966 19.946 19.000 -0.033 0.000 1.106 190 A HN 0.171 nan 8.150 nan 0.000 0.493 191 S N -0.512 115.116 115.700 -0.120 0.000 2.522 191 S HA 0.347 4.817 4.470 -0.000 0.000 0.227 191 S C 0.666 175.121 174.600 -0.242 0.000 0.986 191 S CA 0.960 59.039 58.200 -0.201 0.000 0.929 191 S CB -0.298 62.718 63.200 -0.306 0.000 0.769 191 S HN 1.215 nan 8.310 nan 0.000 0.529 192 A N 0.052 122.801 122.820 -0.117 0.000 2.606 192 A HA 0.678 4.998 4.320 -0.000 0.000 0.293 192 A C -1.790 175.809 177.584 0.025 0.000 1.082 192 A CA -0.714 51.301 52.037 -0.038 0.000 0.685 192 A CB 0.581 19.314 19.000 -0.446 0.000 1.284 192 A HN 0.144 nan 8.150 nan 0.000 0.408 193 Y N 0.313 120.734 120.300 0.201 0.000 2.402 193 Y HA 0.310 4.860 4.550 -0.000 0.000 0.333 193 Y C -0.283 175.718 175.900 0.168 0.000 1.076 193 Y CA 0.011 58.139 58.100 0.047 0.000 1.299 193 Y CB 0.095 38.544 38.460 -0.018 0.000 1.197 193 Y HN 0.496 nan 8.280 nan 0.000 0.517 194 Y N 3.991 124.464 120.300 0.288 0.000 2.613 194 Y HA 0.054 4.604 4.550 -0.000 0.000 0.354 194 Y C 1.198 177.233 175.900 0.225 0.000 1.063 194 Y CA -0.325 57.943 58.100 0.280 0.000 1.384 194 Y CB 0.472 38.986 38.460 0.090 0.000 1.199 194 Y HN 0.631 nan 8.280 nan 0.000 0.517 195 M N 3.127 123.015 119.600 0.481 0.000 2.659 195 M HA 0.044 4.524 4.480 -0.000 0.000 0.243 195 M C -0.987 175.319 176.300 0.011 0.000 1.111 195 M CA 0.885 56.367 55.300 0.303 0.000 1.070 195 M CB -0.729 32.188 32.600 0.529 0.000 1.525 195 M HN 0.466 nan 8.290 nan 0.000 0.517 196 F N -2.041 118.080 119.950 0.285 0.000 2.817 196 F HA 0.455 4.981 4.527 -0.000 0.000 0.317 196 F C -0.914 175.042 175.800 0.260 0.000 1.168 196 F CA -1.342 56.784 58.000 0.209 0.000 0.911 196 F CB 1.203 40.297 39.000 0.157 0.000 1.337 196 F HN -0.167 nan 8.300 nan 0.000 0.464 197 Y N 0.751 121.191 120.300 0.234 0.000 2.573 197 Y HA 0.337 4.887 4.550 -0.000 0.000 0.328 197 Y C -1.567 174.433 175.900 0.167 0.000 1.170 197 Y CA -2.030 56.089 58.100 0.031 0.000 1.078 197 Y CB 1.935 40.267 38.460 -0.213 0.000 1.341 197 Y HN 0.622 nan 8.280 nan 0.000 0.459 198 D N 1.940 122.640 120.400 0.500 0.000 2.945 198 D HA 0.489 5.129 4.640 -0.000 0.000 0.366 198 D C -0.222 176.136 176.300 0.096 0.000 1.352 198 D CA 0.375 54.582 54.000 0.345 0.000 0.810 198 D CB 0.138 41.122 40.800 0.306 0.000 1.170 198 D HN 0.791 nan 8.370 nan 0.000 0.461 199 G N -0.456 108.084 108.800 -0.433 0.000 2.714 199 G HA2 0.572 4.532 3.960 -0.000 0.000 0.292 199 G HA3 0.572 4.532 3.960 -0.000 0.000 0.292 199 G C -1.467 173.208 174.900 -0.375 0.000 1.308 199 G CA -0.473 44.305 45.100 -0.538 0.000 0.964 199 G HN 0.031 nan 8.290 nan 0.000 0.484 200 Y N -1.476 118.615 120.300 -0.348 0.000 2.634 200 Y HA 0.388 4.938 4.550 -0.000 0.000 0.340 200 Y C 0.914 176.745 175.900 -0.114 0.000 1.058 200 Y CA -1.014 56.983 58.100 -0.172 0.000 1.081 200 Y CB 1.729 40.109 38.460 -0.133 0.000 1.295 200 Y HN 0.559 nan 8.280 nan 0.000 0.487 201 D N -0.128 120.329 120.400 0.095 0.000 2.117 201 D HA 0.229 4.869 4.640 -0.000 0.000 0.198 201 D C 0.708 177.044 176.300 0.060 0.000 0.982 201 D CA 2.102 56.135 54.000 0.055 0.000 0.828 201 D CB 0.257 41.080 40.800 0.037 0.000 0.967 201 D HN 0.731 nan 8.370 nan 0.000 0.464 202 G N -1.229 107.614 108.800 0.072 0.000 2.427 202 G HA2 0.108 4.068 3.960 -0.000 0.000 0.306 202 G HA3 0.108 4.068 3.960 -0.000 0.000 0.306 202 G C -0.920 173.975 174.900 -0.008 0.000 1.280 202 G CA -0.533 44.583 45.100 0.028 0.000 0.837 202 G HN -0.133 nan 8.290 nan 0.000 0.482 203 D N -0.281 120.097 120.400 -0.038 0.000 2.348 203 D HA 0.011 4.651 4.640 -0.000 0.000 0.216 203 D C 0.993 177.265 176.300 -0.047 0.000 0.970 203 D CA 0.255 54.214 54.000 -0.067 0.000 0.889 203 D CB 0.071 40.837 40.800 -0.056 0.000 0.912 203 D HN 0.348 nan 8.370 nan 0.000 0.524 204 N N 0.414 119.104 118.700 -0.016 0.000 2.440 204 N HA -0.053 4.687 4.740 -0.000 0.000 0.265 204 N C 0.463 175.978 175.510 0.008 0.000 1.239 204 N CA 0.089 53.138 53.050 -0.002 0.000 0.909 204 N CB 0.542 39.035 38.487 0.010 0.000 1.066 204 N HN -0.169 nan 8.380 nan 0.000 0.474 205 T N 1.872 116.424 114.554 -0.003 0.000 3.584 205 T HA 0.035 4.385 4.350 -0.000 0.000 0.252 205 T C 0.037 174.754 174.700 0.028 0.000 1.103 205 T CA 0.433 62.534 62.100 0.002 0.000 0.977 205 T CB -0.243 68.618 68.868 -0.012 0.000 1.044 205 T HN 0.501 nan 8.240 nan 0.000 0.589 206 S N -0.536 115.187 115.700 0.038 0.000 3.067 206 S HA 0.248 4.718 4.470 -0.000 0.000 0.253 206 S C 0.246 174.878 174.600 0.053 0.000 0.942 206 S CA -0.573 57.652 58.200 0.040 0.000 1.197 206 S CB 0.761 63.974 63.200 0.021 0.000 1.143 206 S HN 0.251 nan 8.310 nan 0.000 0.638 207 S N 2.382 118.134 115.700 0.087 0.000 2.632 207 S HA 0.374 4.844 4.470 -0.000 0.000 0.267 207 S C 0.272 174.940 174.600 0.113 0.000 1.276 207 S CA -0.450 57.810 58.200 0.101 0.000 0.998 207 S CB 0.588 63.861 63.200 0.121 0.000 0.953 207 S HN 0.299 nan 8.310 nan 0.000 0.547 208 K N 1.309 121.737 120.400 0.045 0.000 2.185 208 K HA 0.251 4.571 4.320 -0.000 0.000 0.271 208 K C -1.164 175.348 176.600 -0.146 0.000 1.013 208 K CA -0.282 55.982 56.287 -0.037 0.000 0.943 208 K CB 0.571 33.036 32.500 -0.059 0.000 0.998 208 K HN 0.597 nan 8.250 nan 0.000 0.468 209 Y N 0.225 120.242 120.300 -0.472 0.000 2.317 209 Y HA 0.477 5.027 4.550 -0.000 0.000 0.325 209 Y C -0.527 175.055 175.900 -0.529 0.000 1.066 209 Y CA -0.398 57.177 58.100 -0.876 0.000 1.203 209 Y CB 1.157 38.634 38.460 -1.638 0.000 1.127 209 Y HN 0.838 nan 8.280 nan 0.000 0.451 210 G N 1.775 110.254 108.800 -0.536 0.000 2.344 210 G HA2 0.223 4.183 3.960 -0.000 0.000 0.282 210 G HA3 0.223 4.183 3.960 -0.000 0.000 0.282 210 G C -1.500 173.266 174.900 -0.223 0.000 1.281 210 G CA -0.422 44.390 45.100 -0.481 0.000 0.877 210 G HN 0.844 nan 8.290 nan 0.000 0.494 211 S N 0.007 115.583 115.700 -0.207 0.000 3.065 211 S HA 0.462 4.932 4.470 -0.000 0.000 0.311 211 S C 0.790 175.100 174.600 -0.484 0.000 1.204 211 S CA 1.074 59.148 58.200 -0.210 0.000 1.040 211 S CB -0.021 63.021 63.200 -0.263 0.000 1.436 211 S HN 2.255 nan 8.310 nan 0.000 0.532 212 V N 4.175 123.928 119.914 -0.268 0.000 3.373 212 V HA -0.029 4.091 4.120 -0.000 0.000 0.249 212 V C 1.070 177.057 176.094 -0.178 0.000 1.785 212 V CA 0.816 62.864 62.300 -0.420 0.000 0.924 212 V CB -0.965 30.583 31.823 -0.457 0.000 0.934 212 V HN 0.374 nan 8.190 nan 0.000 0.388 213 V N 2.897 122.750 119.914 -0.102 0.000 2.688 213 V HA -0.085 4.035 4.120 -0.000 0.000 0.256 213 V C 1.880 177.987 176.094 0.022 0.000 1.084 213 V CA 2.815 65.097 62.300 -0.030 0.000 1.103 213 V CB -0.639 31.172 31.823 -0.019 0.000 0.688 213 V HN 0.960 nan 8.190 nan 0.000 0.480 214 T N -1.911 112.653 114.554 0.017 0.000 3.268 214 T HA 0.309 4.659 4.350 -0.000 0.000 0.258 214 T C 0.095 174.768 174.700 -0.045 0.000 0.966 214 T CA -0.001 62.111 62.100 0.020 0.000 0.952 214 T CB -0.578 68.330 68.868 0.067 0.000 1.132 214 T HN 0.524 nan 8.240 nan 0.000 0.536 215 N N 0.163 118.792 118.700 -0.117 0.000 2.732 215 N HA 0.095 4.835 4.740 -0.000 0.000 0.230 215 N C -1.445 173.984 175.510 -0.134 0.000 1.487 215 N CA -0.388 52.576 53.050 -0.144 0.000 0.765 215 N CB 0.882 39.234 38.487 -0.226 0.000 1.384 215 N HN 0.014 nan 8.380 nan 0.000 0.530 216 D N 2.332 122.671 120.400 -0.102 0.000 3.110 216 D HA 0.119 4.758 4.640 -0.000 0.000 0.254 216 D C 0.092 176.324 176.300 -0.114 0.000 1.283 216 D CA -0.110 53.827 54.000 -0.105 0.000 0.944 216 D CB 0.396 41.149 40.800 -0.077 0.000 1.066 216 D HN 0.640 nan 8.370 nan 0.000 0.496 217 M N -0.933 118.586 119.600 -0.135 0.000 3.307 217 M HA 0.534 5.014 4.480 -0.000 0.000 0.222 217 M C 0.266 176.461 176.300 -0.176 0.000 1.243 217 M CA -0.539 54.690 55.300 -0.118 0.000 1.270 217 M CB 0.638 33.197 32.600 -0.069 0.000 1.187 217 M HN 0.063 nan 8.290 nan 0.000 0.598 218 G N 0.933 109.584 108.800 -0.249 0.000 2.250 218 G HA2 0.184 4.144 3.960 -0.000 0.000 0.196 218 G HA3 0.184 4.144 3.960 -0.000 0.000 0.196 218 G C -0.434 174.288 174.900 -0.296 0.000 1.308 218 G CA 0.320 45.200 45.100 -0.368 0.000 1.207 218 G HN 1.562 nan 8.290 nan 0.000 0.505 219 T N -2.171 112.208 114.554 -0.292 0.000 2.832 219 T HA 0.389 4.739 4.350 -0.000 0.000 0.284 219 T C -2.097 172.569 174.700 -0.057 0.000 1.778 219 T CA 0.301 62.292 62.100 -0.181 0.000 1.005 219 T CB -0.513 68.257 68.868 -0.163 0.000 2.094 219 T HN 1.815 nan 8.240 nan 0.000 0.528 220 I N 1.855 122.495 120.570 0.118 0.000 2.468 220 I HA 0.506 4.675 4.170 -0.000 0.000 0.284 220 I C -0.064 176.182 176.117 0.215 0.000 1.038 220 I CA -0.603 60.830 61.300 0.223 0.000 1.083 220 I CB 1.550 39.792 38.000 0.404 0.000 1.223 220 I HN 0.855 nan 8.210 nan 0.000 0.443 221 C N 4.048 123.440 119.300 0.154 0.000 2.307 221 C HA 0.618 5.078 4.460 -0.000 0.000 0.340 221 C C 0.885 176.142 174.990 0.445 0.000 1.275 221 C CA -0.326 58.853 59.018 0.269 0.000 1.811 221 C CB 0.569 28.313 27.740 0.007 0.000 2.372 221 C HN 0.792 nan 8.230 nan 0.000 0.531 222 S N 1.922 117.979 115.700 0.594 0.000 2.745 222 S HA 0.874 5.344 4.470 -0.000 0.000 0.292 222 S C -0.552 174.212 174.600 0.273 0.000 1.133 222 S CA -0.523 57.886 58.200 0.349 0.000 0.998 222 S CB 0.953 64.163 63.200 0.016 0.000 1.087 222 S HN 0.841 nan 8.310 nan 0.000 0.551 223 R N 1.315 121.697 120.500 -0.196 0.000 2.633 223 R HA 0.380 4.720 4.340 -0.000 0.000 0.255 223 R C -1.911 174.153 176.300 -0.393 0.000 1.106 223 R CA -0.361 55.428 56.100 -0.519 0.000 0.959 223 R CB 0.802 30.409 30.300 -1.155 0.000 1.259 223 R HN 0.671 nan 8.270 nan 0.000 0.453 224 I N 6.990 127.384 120.570 -0.293 0.000 2.442 224 I HA 0.177 4.347 4.170 -0.000 0.000 0.279 224 I C 0.490 176.522 176.117 -0.141 0.000 1.081 224 I CA -0.543 60.657 61.300 -0.166 0.000 1.197 224 I CB 1.026 38.977 38.000 -0.081 0.000 1.394 224 I HN 0.672 nan 8.210 nan 0.000 0.488 225 V N 4.886 124.696 119.914 -0.172 0.000 2.250 225 V HA -0.365 3.755 4.120 -0.000 0.000 0.253 225 V C 2.510 178.594 176.094 -0.016 0.000 1.065 225 V CA 2.865 65.091 62.300 -0.124 0.000 1.039 225 V CB -1.835 29.936 31.823 -0.085 0.000 0.647 225 V HN 0.895 nan 8.190 nan 0.000 0.446 226 T N -2.997 111.586 114.554 0.048 0.000 2.948 226 T HA -0.294 4.056 4.350 -0.000 0.000 0.260 226 T C 0.774 175.557 174.700 0.139 0.000 1.094 226 T CA 1.709 63.873 62.100 0.107 0.000 1.148 226 T CB -0.364 68.572 68.868 0.114 0.000 0.793 226 T HN 0.680 nan 8.240 nan 0.000 0.548 227 E N -0.431 119.882 120.200 0.188 0.000 6.246 227 E HA -0.098 4.251 4.350 -0.000 0.000 0.348 227 E C -0.492 176.410 176.600 0.504 0.000 1.404 227 E CA 0.366 56.949 56.400 0.304 0.000 2.515 227 E CB -0.728 29.067 29.700 0.159 0.000 1.647 227 E HN 0.484 nan 8.360 nan 0.000 0.458 228 K N 1.333 121.911 120.400 0.297 0.000 2.322 228 K HA 0.171 4.491 4.320 -0.000 0.000 0.283 228 K C -0.282 176.009 176.600 -0.516 0.000 1.042 228 K CA 0.086 56.220 56.287 -0.255 0.000 0.958 228 K CB 0.523 32.890 32.500 -0.222 0.000 0.984 228 K HN 0.216 nan 8.250 nan 0.000 0.473 229 Q N 1.879 120.901 119.800 -1.296 0.000 2.486 229 Q HA 0.165 4.505 4.340 -0.000 0.000 0.274 229 Q C 0.504 175.964 176.000 -0.900 0.000 1.076 229 Q CA -0.609 54.713 55.803 -0.802 0.000 0.872 229 Q CB 1.894 30.404 28.738 -0.380 0.000 1.383 229 Q HN 0.518 nan 8.270 nan 0.000 0.478 230 K N 0.123 120.281 120.400 -0.403 0.000 2.056 230 K HA 0.106 4.426 4.320 -0.000 0.000 0.205 230 K C 0.254 176.790 176.600 -0.106 0.000 1.035 230 K CA 0.423 56.568 56.287 -0.236 0.000 0.955 230 K CB 0.286 32.713 32.500 -0.121 0.000 0.769 230 K HN 0.286 nan 8.250 nan 0.000 0.447 231 L N 2.722 123.921 121.223 -0.040 0.000 2.319 231 L HA 0.222 4.562 4.340 -0.000 0.000 0.280 231 L C 0.470 177.418 176.870 0.130 0.000 1.099 231 L CA 0.342 55.202 54.840 0.033 0.000 0.828 231 L CB 0.926 42.993 42.059 0.013 0.000 1.150 231 L HN 0.266 nan 8.230 nan 0.000 0.442 232 S N 2.149 117.942 115.700 0.156 0.000 2.598 232 S HA 0.531 5.001 4.470 -0.000 0.000 0.256 232 S C -0.028 174.614 174.600 0.069 0.000 1.350 232 S CA -0.338 57.952 58.200 0.149 0.000 0.984 232 S CB 0.963 64.179 63.200 0.026 0.000 0.930 232 S HN 0.515 nan 8.310 nan 0.000 0.577 233 V N -1.255 118.657 119.914 -0.002 0.000 3.282 233 V HA 0.857 4.977 4.120 -0.000 0.000 0.295 233 V C -1.063 174.983 176.094 -0.080 0.000 1.451 233 V CA -0.929 61.355 62.300 -0.026 0.000 1.062 233 V CB 1.501 33.321 31.823 -0.005 0.000 1.128 233 V HN 0.699 nan 8.190 nan 0.000 0.456 234 V N 1.944 121.821 119.914 -0.062 0.000 2.668 234 V HA 0.786 4.906 4.120 -0.000 0.000 0.304 234 V C -1.384 174.668 176.094 -0.069 0.000 1.071 234 V CA -0.298 61.955 62.300 -0.079 0.000 0.894 234 V CB 1.564 33.342 31.823 -0.074 0.000 1.008 234 V HN 0.885 nan 8.190 nan 0.000 0.425 235 I N 5.139 125.653 120.570 -0.093 0.000 2.441 235 I HA 0.667 4.837 4.170 -0.000 0.000 0.295 235 I C 0.133 176.170 176.117 -0.133 0.000 0.994 235 I CA -0.300 60.940 61.300 -0.100 0.000 1.144 235 I CB 2.127 40.057 38.000 -0.116 0.000 1.314 235 I HN 0.687 nan 8.210 nan 0.000 0.445 236 T N 3.036 117.516 114.554 -0.124 0.000 2.963 236 T HA 0.333 4.683 4.350 -0.000 0.000 0.328 236 T C -0.683 173.928 174.700 -0.149 0.000 1.048 236 T CA -0.489 61.506 62.100 -0.174 0.000 1.033 236 T CB 0.388 69.165 68.868 -0.152 0.000 1.010 236 T HN 0.712 nan 8.240 nan 0.000 0.469 237 T N 4.927 119.363 114.554 -0.197 0.000 2.781 237 T HA 0.339 4.689 4.350 -0.000 0.000 0.305 237 T C -0.210 174.378 174.700 -0.186 0.000 1.001 237 T CA -0.550 61.486 62.100 -0.108 0.000 0.950 237 T CB -0.043 68.834 68.868 0.016 0.000 0.955 237 T HN 0.687 nan 8.240 nan 0.000 0.471 238 H N 4.667 123.650 119.070 -0.144 0.000 2.683 238 H HA 0.273 4.829 4.556 -0.000 0.000 0.339 238 H C 0.089 175.313 175.328 -0.173 0.000 1.081 238 H CA 0.178 56.108 56.048 -0.198 0.000 1.432 238 H CB 0.865 30.562 29.762 -0.110 0.000 1.462 238 H HN 0.579 nan 8.280 nan 0.000 0.557 239 I N 5.066 125.539 120.570 -0.161 0.000 2.371 239 I HA 0.074 4.244 4.170 -0.000 0.000 0.282 239 I C -0.530 175.487 176.117 -0.166 0.000 1.031 239 I CA -0.338 60.883 61.300 -0.132 0.000 1.180 239 I CB 0.290 38.179 38.000 -0.184 0.000 1.336 239 I HN 0.405 nan 8.210 nan 0.000 0.467 240 Y N 5.125 125.394 120.300 -0.053 0.000 2.335 240 Y HA 0.403 4.953 4.550 -0.000 0.000 0.323 240 Y C 0.362 176.274 175.900 0.021 0.000 1.224 240 Y CA -0.017 58.061 58.100 -0.036 0.000 1.241 240 Y CB 0.950 39.352 38.460 -0.096 0.000 1.235 240 Y HN 0.429 nan 8.280 nan 0.000 0.492 241 H N 2.988 122.139 119.070 0.135 0.000 2.954 241 H HA 0.390 4.946 4.556 -0.000 0.000 0.361 241 H C -1.784 173.595 175.328 0.085 0.000 1.122 241 H CA -0.884 55.208 56.048 0.073 0.000 1.217 241 H CB 1.902 31.700 29.762 0.058 0.000 1.776 241 H HN 0.726 nan 8.280 nan 0.000 0.533 242 K N 3.113 123.173 120.400 -0.567 0.000 2.427 242 K HA 0.661 4.981 4.320 -0.000 0.000 0.252 242 K C -1.490 174.763 176.600 -0.579 0.000 0.931 242 K CA -0.764 55.258 56.287 -0.441 0.000 0.793 242 K CB 1.810 34.177 32.500 -0.223 0.000 1.211 242 K HN 0.592 nan 8.250 nan 0.000 0.426 243 A N 4.542 127.164 122.820 -0.330 0.000 2.253 243 A HA 0.363 4.683 4.320 -0.000 0.000 0.316 243 A C -1.054 176.428 177.584 -0.169 0.000 1.327 243 A CA -0.655 51.257 52.037 -0.208 0.000 0.917 243 A CB 0.063 18.817 19.000 -0.409 0.000 1.162 243 A HN 0.723 nan 8.150 nan 0.000 0.535 244 K N 1.960 122.266 120.400 -0.155 0.000 2.376 244 K HA 0.605 4.925 4.320 -0.000 0.000 0.257 244 K C -0.809 175.547 176.600 -0.406 0.000 0.939 244 K CA -0.806 55.279 56.287 -0.337 0.000 0.809 244 K CB 0.739 32.937 32.500 -0.504 0.000 1.121 244 K HN 0.811 nan 8.250 nan 0.000 0.425 245 H N -1.096 118.011 119.070 0.062 0.000 3.004 245 H HA -0.180 4.376 4.556 -0.000 0.000 0.311 245 H C -0.590 174.790 175.328 0.086 0.000 1.311 245 H CA 0.532 56.615 56.048 0.060 0.000 1.182 245 H CB -1.726 28.082 29.762 0.076 0.000 1.400 245 H HN 0.879 nan 8.280 nan 0.000 0.432 246 T N -0.064 114.558 114.554 0.114 0.000 2.909 246 T HA 0.560 4.909 4.350 -0.000 0.000 0.289 246 T C 0.223 174.890 174.700 -0.055 0.000 1.005 246 T CA -0.440 61.705 62.100 0.076 0.000 1.084 246 T CB 1.480 70.305 68.868 -0.072 0.000 0.975 246 T HN 0.341 nan 8.240 nan 0.000 0.509 247 K N 1.327 121.670 120.400 -0.094 0.000 2.426 247 K HA 0.795 5.115 4.320 -0.000 0.000 0.251 247 K C -1.260 174.968 176.600 -0.620 0.000 0.941 247 K CA -0.626 55.397 56.287 -0.439 0.000 0.808 247 K CB 2.335 34.404 32.500 -0.718 0.000 1.265 247 K HN 0.848 nan 8.250 nan 0.000 0.432 248 A N 2.028 124.284 122.820 -0.940 0.000 2.486 248 A HA 0.723 5.043 4.320 -0.000 0.000 0.300 248 A C -1.817 175.326 177.584 -0.734 0.000 1.048 248 A CA -0.743 50.838 52.037 -0.761 0.000 0.696 248 A CB 1.070 19.313 19.000 -1.261 0.000 1.278 248 A HN 0.555 nan 8.150 nan 0.000 0.405 249 W N 0.415 121.720 121.300 0.008 0.000 2.702 249 W HA 0.441 5.101 4.660 -0.000 0.000 0.331 249 W C -0.398 176.254 176.519 0.222 0.000 1.049 249 W CA -0.590 56.843 57.345 0.147 0.000 1.230 249 W CB 1.430 31.056 29.460 0.276 0.000 1.408 249 W HN 1.099 nan 8.180 nan 0.000 0.492 250 C N 2.804 122.338 119.300 0.389 0.000 2.239 250 C HA -0.177 4.283 4.460 -0.000 0.000 0.235 250 C C -1.743 173.410 174.990 0.272 0.000 1.046 250 C CA -1.495 57.688 59.018 0.274 0.000 2.904 250 C CB -2.740 25.127 27.740 0.211 0.000 1.709 250 C HN 0.201 nan 8.230 nan 0.000 0.325 251 P HA 0.321 nan 4.420 nan 0.000 0.269 251 P C 0.101 177.436 177.300 0.059 0.000 1.215 251 P CA 0.727 63.966 63.100 0.232 0.000 0.780 251 P CB 0.582 32.403 31.700 0.202 0.000 0.898 252 R N 1.788 122.270 120.500 -0.029 0.000 2.854 252 R HA 0.535 4.875 4.340 -0.000 0.000 0.271 252 R C -2.548 173.711 176.300 -0.068 0.000 0.994 252 R CA -2.326 53.732 56.100 -0.069 0.000 0.945 252 R CB 0.372 30.599 30.300 -0.121 0.000 1.194 252 R HN 0.340 nan 8.270 nan 0.000 0.476 253 P HA 0.106 nan 4.420 nan 0.000 0.267 253 P C -2.128 175.158 177.300 -0.023 0.000 1.205 253 P CA -0.811 62.266 63.100 -0.038 0.000 0.765 253 P CB -0.181 31.499 31.700 -0.034 0.000 0.828 254 P HA 0.117 nan 4.420 nan 0.000 0.272 254 P C -0.115 177.191 177.300 0.010 0.000 1.248 254 P CA -0.181 62.925 63.100 0.009 0.000 0.799 254 P CB 0.642 32.344 31.700 0.002 0.000 0.997 255 R N -0.038 120.473 120.500 0.018 0.000 2.297 255 R HA 0.495 4.835 4.340 -0.000 0.000 0.308 255 R C 0.477 176.714 176.300 -0.106 0.000 1.029 255 R CA -0.013 56.057 56.100 -0.049 0.000 0.929 255 R CB 0.330 30.569 30.300 -0.102 0.000 1.046 255 R HN 0.504 nan 8.270 nan 0.000 0.461 256 A N 4.203 126.945 122.820 -0.131 0.000 2.469 256 A HA 0.273 4.593 4.320 -0.000 0.000 0.245 256 A C -0.548 176.941 177.584 -0.157 0.000 1.221 256 A CA -0.189 51.773 52.037 -0.125 0.000 0.946 256 A CB 0.646 19.586 19.000 -0.100 0.000 1.049 256 A HN 0.393 nan 8.150 nan 0.000 0.529 257 V N 2.845 122.632 119.914 -0.211 0.000 2.417 257 V HA 0.331 4.451 4.120 -0.000 0.000 0.291 257 V C -2.508 173.436 176.094 -0.250 0.000 1.024 257 V CA -2.127 60.056 62.300 -0.195 0.000 0.861 257 V CB 1.683 33.360 31.823 -0.243 0.000 0.985 257 V HN 0.251 nan 8.190 nan 0.000 0.436 258 P HA 0.051 nan 4.420 nan 0.000 0.262 258 P C -0.879 176.389 177.300 -0.054 0.000 1.199 258 P CA 0.233 63.254 63.100 -0.133 0.000 0.763 258 P CB 0.110 31.798 31.700 -0.020 0.000 0.790 259 Y N 1.483 121.827 120.300 0.075 0.000 2.262 259 Y HA 0.524 5.074 4.550 -0.000 0.000 0.368 259 Y C 1.382 177.337 175.900 0.092 0.000 1.352 259 Y CA -0.272 57.881 58.100 0.088 0.000 1.760 259 Y CB -0.407 38.096 38.460 0.072 0.000 1.627 259 Y HN 0.395 nan 8.280 nan 0.000 0.606 260 T N -2.016 112.745 114.554 0.345 0.000 3.578 260 T HA 0.434 4.783 4.350 -0.000 0.000 0.343 260 T C -1.542 173.451 174.700 0.489 0.000 1.126 260 T CA -0.957 61.353 62.100 0.351 0.000 1.092 260 T CB 0.122 69.163 68.868 0.288 0.000 1.160 260 T HN 0.970 nan 8.240 nan 0.000 0.469 261 H N 0.284 119.342 119.070 -0.021 0.000 4.850 261 H HA -0.066 4.489 4.556 -0.000 0.000 0.264 261 H C -0.474 174.777 175.328 -0.128 0.000 0.536 261 H CA 0.127 56.130 56.048 -0.075 0.000 0.699 261 H CB -1.184 28.543 29.762 -0.059 0.000 0.876 261 H HN 1.140 nan 8.280 nan 0.000 0.309 262 S N 0.254 115.910 115.700 -0.074 0.000 2.638 262 S HA 0.489 4.959 4.470 -0.000 0.000 0.302 262 S C 0.093 174.610 174.600 -0.139 0.000 1.096 262 S CA -0.445 57.621 58.200 -0.223 0.000 0.953 262 S CB 2.537 65.473 63.200 -0.440 0.000 1.107 262 S HN 0.926 nan 8.310 nan 0.000 0.503 263 H N -2.058 116.907 119.070 -0.176 0.000 3.237 263 H HA -0.116 4.440 4.556 -0.000 0.000 0.231 263 H C -0.084 175.131 175.328 -0.188 0.000 1.148 263 H CA 0.734 56.672 56.048 -0.184 0.000 1.155 263 H CB -2.455 27.206 29.762 -0.169 0.000 1.210 263 H HN 1.158 nan 8.280 nan 0.000 0.317 264 V N -4.097 115.801 119.914 -0.027 0.000 3.114 264 V HA 0.710 4.830 4.120 -0.000 0.000 0.308 264 V C 1.021 177.120 176.094 0.009 0.000 1.168 264 V CA -0.032 62.229 62.300 -0.065 0.000 1.015 264 V CB 2.248 34.032 31.823 -0.065 0.000 1.050 264 V HN 0.187 nan 8.190 nan 0.000 0.433 265 T N -0.320 114.250 114.554 0.027 0.000 3.040 265 T HA 0.095 4.445 4.350 -0.000 0.000 0.252 265 T C 0.816 175.619 174.700 0.171 0.000 1.064 265 T CA 0.372 62.563 62.100 0.152 0.000 1.110 265 T CB -0.616 68.355 68.868 0.170 0.000 0.921 265 T HN 0.766 nan 8.240 nan 0.000 0.480 266 N N 2.290 121.010 118.700 0.034 0.000 1.935 266 N HA -0.106 4.634 4.740 -0.000 0.000 0.304 266 N C 0.329 175.848 175.510 0.014 0.000 1.286 266 N CA 1.135 54.133 53.050 -0.086 0.000 0.798 266 N CB 0.192 38.576 38.487 -0.171 0.000 1.028 266 N HN 0.742 nan 8.380 nan 0.000 0.494 267 Y N -0.170 120.128 120.300 -0.002 0.000 2.673 267 Y HA 0.345 4.895 4.550 -0.000 0.000 0.278 267 Y C 0.842 176.735 175.900 -0.012 0.000 1.127 267 Y CA -0.768 57.333 58.100 0.001 0.000 1.261 267 Y CB -0.231 38.225 38.460 -0.006 0.000 1.412 267 Y HN 0.120 nan 8.280 nan 0.000 0.496 268 M N 5.345 124.764 119.600 -0.302 0.000 2.493 268 M HA -0.091 4.389 4.480 -0.000 0.000 0.517 268 M C -2.406 173.875 176.300 -0.032 0.000 1.511 268 M CA -0.575 54.634 55.300 -0.152 0.000 0.905 268 M CB -1.434 30.989 32.600 -0.296 0.000 1.906 268 M HN 0.307 nan 8.290 nan 0.000 0.522 269 P HA 0.151 nan 4.420 nan 0.000 0.272 269 P C -0.514 176.798 177.300 0.020 0.000 1.240 269 P CA -0.223 62.903 63.100 0.045 0.000 0.791 269 P CB 0.579 32.316 31.700 0.062 0.000 0.978 270 E N 0.527 120.741 120.200 0.024 0.000 1.985 270 E HA 0.103 4.453 4.350 -0.000 0.000 0.268 270 E C 0.411 177.021 176.600 0.018 0.000 1.219 270 E CA 0.386 56.796 56.400 0.017 0.000 0.942 270 E CB -0.501 29.213 29.700 0.023 0.000 1.045 270 E HN 0.428 nan 8.360 nan 0.000 0.413 271 T N 1.703 116.264 114.554 0.012 0.000 12.940 271 T HA -0.277 4.073 4.350 -0.000 0.000 0.419 271 T C 1.026 175.738 174.700 0.019 0.000 1.444 271 T CA 1.309 63.417 62.100 0.014 0.000 2.373 271 T CB -1.566 67.309 68.868 0.012 0.000 2.821 271 T HN 0.774 nan 8.240 nan 0.000 0.696 272 G N 3.429 112.242 108.800 0.022 0.000 2.238 272 G HA2 0.259 4.219 3.960 -0.000 0.000 0.234 272 G HA3 0.259 4.219 3.960 -0.000 0.000 0.234 272 G C -0.154 174.764 174.900 0.030 0.000 1.181 272 G CA 0.353 45.467 45.100 0.024 0.000 0.871 272 G HN 0.630 nan 8.290 nan 0.000 0.490 273 D N 0.151 120.567 120.400 0.027 0.000 2.449 273 D HA 0.021 4.661 4.640 -0.000 0.000 0.236 273 D C 0.633 176.957 176.300 0.041 0.000 1.149 273 D CA -0.163 53.857 54.000 0.033 0.000 0.878 273 D CB 1.385 42.199 40.800 0.022 0.000 1.198 273 D HN 0.094 nan 8.370 nan 0.000 0.446 274 V N 3.243 123.194 119.914 0.061 0.000 2.485 274 V HA 0.025 4.145 4.120 -0.000 0.000 0.287 274 V C 0.480 176.577 176.094 0.005 0.000 1.022 274 V CA 0.728 63.065 62.300 0.061 0.000 1.067 274 V CB 0.849 32.729 31.823 0.096 0.000 0.967 274 V HN 0.518 nan 8.190 nan 0.000 0.479 275 T N 5.316 119.869 114.554 -0.002 0.000 2.859 275 T HA 0.586 4.936 4.350 -0.000 0.000 0.281 275 T C -0.169 174.502 174.700 -0.048 0.000 1.005 275 T CA -0.057 62.031 62.100 -0.020 0.000 1.025 275 T CB 1.372 70.237 68.868 -0.006 0.000 0.977 275 T HN 0.962 nan 8.240 nan 0.000 0.458 276 T N 0.541 115.065 114.554 -0.051 0.000 2.883 276 T HA 0.637 4.987 4.350 -0.000 0.000 0.296 276 T C 1.217 175.890 174.700 -0.044 0.000 1.117 276 T CA -0.072 61.990 62.100 -0.064 0.000 1.006 276 T CB 1.144 69.964 68.868 -0.080 0.000 1.191 276 T HN 0.481 nan 8.240 nan 0.000 0.508 277 A N 2.196 124.990 122.820 -0.044 0.000 2.067 277 A HA 0.256 4.576 4.320 -0.000 0.000 0.219 277 A C 1.204 178.773 177.584 -0.026 0.000 1.158 277 A CA 0.450 52.468 52.037 -0.031 0.000 0.661 277 A CB -1.023 17.959 19.000 -0.030 0.000 0.801 277 A HN 0.815 nan 8.150 nan 0.000 0.452 278 I N 0.619 121.171 120.570 -0.030 0.000 2.775 278 I HA 0.035 4.205 4.170 -0.000 0.000 0.290 278 I C 0.148 176.254 176.117 -0.019 0.000 1.203 278 I CA 0.058 61.344 61.300 -0.024 0.000 1.433 278 I CB 0.124 38.107 38.000 -0.028 0.000 1.354 278 I HN -0.108 nan 8.210 nan 0.000 0.579 279 V N 6.702 126.607 119.914 -0.015 0.000 2.837 279 V HA 0.358 4.478 4.120 -0.000 0.000 0.310 279 V C 0.321 176.409 176.094 -0.010 0.000 1.059 279 V CA -0.595 61.698 62.300 -0.011 0.000 1.004 279 V CB 1.989 33.806 31.823 -0.009 0.000 1.045 279 V HN 0.659 nan 8.190 nan 0.000 0.465 280 R N 1.682 122.177 120.500 -0.008 0.000 2.474 280 R HA 0.609 4.949 4.340 -0.000 0.000 0.295 280 R C -0.401 175.895 176.300 -0.006 0.000 0.980 280 R CA -0.548 55.548 56.100 -0.007 0.000 0.934 280 R CB 1.228 31.525 30.300 -0.006 0.000 1.101 280 R HN 0.706 nan 8.270 nan 0.000 0.469 281 R N 1.130 121.627 120.500 -0.006 0.000 2.732 281 R HA 0.301 4.641 4.340 -0.000 0.000 0.278 281 R C -0.106 176.192 176.300 -0.004 0.000 0.976 281 R CA -0.258 55.839 56.100 -0.005 0.000 0.963 281 R CB 0.973 31.270 30.300 -0.005 0.000 1.150 281 R HN 0.725 nan 8.270 nan 0.000 0.478 282 N N -0.188 118.510 118.700 -0.003 0.000 2.135 282 N HA -0.026 4.714 4.740 -0.000 0.000 0.186 282 N C -0.455 175.054 175.510 -0.003 0.000 1.027 282 N CA 1.069 54.118 53.050 -0.003 0.000 0.849 282 N CB 0.247 38.733 38.487 -0.002 0.000 1.002 282 N HN 0.483 nan 8.380 nan 0.000 0.425 283 T N -0.649 113.903 114.554 -0.003 0.000 2.916 283 T HA 0.274 4.624 4.350 -0.000 0.000 0.305 283 T C 1.089 175.787 174.700 -0.003 0.000 1.119 283 T CA -0.640 61.459 62.100 -0.003 0.000 1.008 283 T CB 2.257 71.123 68.868 -0.002 0.000 1.129 283 T HN 0.116 nan 8.240 nan 0.000 0.480 284 I N -0.052 120.516 120.570 -0.003 0.000 2.394 284 I HA -0.032 4.138 4.170 -0.000 0.000 0.251 284 I C 2.164 178.279 176.117 -0.003 0.000 1.136 284 I CA 1.230 62.528 61.300 -0.004 0.000 1.425 284 I CB -0.879 37.118 38.000 -0.004 0.000 1.079 284 I HN 0.514 nan 8.210 nan 0.000 0.425 285 T N 1.056 115.609 114.554 -0.003 0.000 2.849 285 T HA -0.089 4.261 4.350 -0.000 0.000 0.270 285 T C 0.828 175.526 174.700 -0.003 0.000 1.066 285 T CA 1.820 63.918 62.100 -0.003 0.000 1.130 285 T CB -0.581 68.286 68.868 -0.002 0.000 0.864 285 T HN 0.707 nan 8.240 nan 0.000 0.481 286 T N -0.227 114.325 114.554 -0.003 0.000 2.848 286 T HA 0.818 5.168 4.350 -0.000 0.000 0.285 286 T C -0.438 174.260 174.700 -0.003 0.000 0.995 286 T CA -1.038 61.061 62.100 -0.003 0.000 0.970 286 T CB 2.192 71.058 68.868 -0.002 0.000 0.976 286 T HN 0.148 nan 8.240 nan 0.000 0.441 287 A N 0.000 122.818 122.820 -0.003 0.000 2.254 287 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 287 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 287 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 287 A HN 0.000 nan 8.150 nan 0.000 0.486