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 3bmc_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPXMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.542 176.600 -0.097 0.000 1.382 2 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 2 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 3 A N 3.716 126.463 122.820 -0.122 0.000 2.354 3 A HA 0.596 4.920 4.320 0.007 0.000 0.269 3 A C -2.277 175.176 177.584 -0.218 0.000 1.109 3 A CA -0.993 50.926 52.037 -0.197 0.000 0.800 3 A CB 0.177 19.049 19.000 -0.214 0.000 1.045 3 A HN 0.340 nan 8.150 nan 0.000 0.489 4 P HA 0.438 nan 4.420 nan 0.000 0.274 4 P C -0.622 176.587 177.300 -0.152 0.000 1.256 4 P CA -0.077 62.874 63.100 -0.247 0.000 0.795 4 P CB 1.087 32.549 31.700 -0.397 0.000 1.038 5 A N 0.204 123.031 122.820 0.012 0.000 2.414 5 A HA 0.738 5.062 4.320 0.007 0.000 0.306 5 A C -1.034 176.642 177.584 0.153 0.000 1.054 5 A CA -0.637 51.404 52.037 0.007 0.000 0.724 5 A CB 1.471 20.443 19.000 -0.046 0.000 1.267 5 A HN 0.593 nan 8.150 nan 0.000 0.418 6 A N 1.307 124.201 122.820 0.124 0.000 2.386 6 A HA 0.706 5.030 4.320 0.007 0.000 0.311 6 A C -0.956 176.689 177.584 0.101 0.000 1.068 6 A CA -0.474 51.611 52.037 0.079 0.000 0.743 6 A CB 1.399 20.339 19.000 -0.100 0.000 1.258 6 A HN 1.179 nan 8.150 nan 0.000 0.429 7 V N 2.428 122.406 119.914 0.106 0.000 2.407 7 V HA 0.438 4.562 4.120 0.007 0.000 0.278 7 V C -0.386 175.740 176.094 0.053 0.000 1.037 7 V CA -0.293 62.071 62.300 0.107 0.000 0.900 7 V CB 1.404 33.300 31.823 0.121 0.000 0.983 7 V HN 0.628 nan 8.190 nan 0.000 0.459 8 V N 4.465 124.423 119.914 0.074 0.000 2.378 8 V HA 0.408 4.532 4.120 0.007 0.000 0.288 8 V C 0.401 176.568 176.094 0.122 0.000 1.016 8 V CA -0.598 61.738 62.300 0.059 0.000 0.840 8 V CB 1.954 33.804 31.823 0.045 0.000 0.994 8 V HN 0.995 nan 8.190 nan 0.000 0.431 9 T N 0.929 115.543 114.554 0.100 0.000 2.910 9 T HA 0.525 4.879 4.350 0.007 0.000 0.293 9 T C 0.982 175.849 174.700 0.278 0.000 1.015 9 T CA 0.337 62.562 62.100 0.207 0.000 1.094 9 T CB 1.331 70.193 68.868 -0.010 0.000 0.968 9 T HN 1.940 nan 8.240 nan 0.000 0.521 10 G N 1.141 110.219 108.800 0.463 0.000 2.386 10 G HA2 0.013 3.977 3.960 0.007 0.000 0.295 10 G HA3 0.013 3.977 3.960 0.007 0.000 0.295 10 G C 0.627 175.608 174.900 0.136 0.000 0.979 10 G CA 0.002 45.234 45.100 0.221 0.000 1.193 10 G HN 1.557 nan 8.290 nan 0.000 0.508 11 A N -0.687 122.212 122.820 0.132 0.000 2.348 11 A HA 0.727 5.051 4.320 0.007 0.000 0.224 11 A C 2.297 179.913 177.584 0.053 0.000 1.227 11 A CA 1.206 53.295 52.037 0.087 0.000 0.885 11 A CB -0.007 19.052 19.000 0.099 0.000 0.933 11 A HN 1.738 nan 8.150 nan 0.000 0.506 12 A N 0.051 122.901 122.820 0.050 0.000 1.968 12 A HA 0.134 4.458 4.320 0.007 0.000 0.217 12 A C 1.169 178.749 177.584 -0.007 0.000 1.169 12 A CA 1.130 53.168 52.037 0.002 0.000 0.638 12 A CB 0.052 19.038 19.000 -0.022 0.000 0.812 12 A HN 0.449 nan 8.150 nan 0.000 0.446 13 K N -3.034 117.371 120.400 0.008 0.000 2.399 13 K HA 0.577 4.901 4.320 0.007 0.000 0.260 13 K C 0.085 176.685 176.600 0.000 0.000 1.049 13 K CA -1.034 55.253 56.287 -0.001 0.000 0.890 13 K CB 1.650 34.150 32.500 -0.001 0.000 1.430 13 K HN 0.213 nan 8.250 nan 0.000 0.459 14 R N -0.292 120.203 120.500 -0.009 0.000 3.772 14 R HA -0.324 4.020 4.340 0.007 0.000 0.480 14 R C 1.584 177.874 176.300 -0.017 0.000 0.241 14 R CA 1.863 57.953 56.100 -0.017 0.000 1.508 14 R CB -1.538 28.748 30.300 -0.024 0.000 0.956 14 R HN 0.601 nan 8.270 nan 0.000 0.583 15 I N 0.381 120.937 120.570 -0.023 0.000 2.315 15 I HA -0.161 4.013 4.170 0.007 0.000 0.248 15 I C 2.510 178.621 176.117 -0.010 0.000 1.117 15 I CA 1.747 63.033 61.300 -0.023 0.000 1.404 15 I CB -0.543 37.435 38.000 -0.037 0.000 1.071 15 I HN 0.727 nan 8.210 nan 0.000 0.419 16 G N 0.648 109.450 108.800 0.003 0.000 2.418 16 G HA2 -0.301 3.663 3.960 0.007 0.000 0.217 16 G HA3 -0.301 3.663 3.960 0.007 0.000 0.217 16 G C 1.738 176.648 174.900 0.016 0.000 1.158 16 G CA 0.888 46.000 45.100 0.019 0.000 0.771 16 G HN 0.286 nan 8.290 nan 0.000 0.545 17 R N 0.606 121.112 120.500 0.010 0.000 2.081 17 R HA 0.100 4.444 4.340 0.007 0.000 0.235 17 R C 2.748 179.048 176.300 -0.000 0.000 1.131 17 R CA 1.652 57.755 56.100 0.004 0.000 0.960 17 R CB -0.428 29.869 30.300 -0.005 0.000 0.856 17 R HN 0.259 nan 8.270 nan 0.000 0.436 18 A N 0.728 123.546 122.820 -0.003 0.000 1.929 18 A HA -0.051 4.273 4.320 0.007 0.000 0.216 18 A C 2.149 179.733 177.584 -0.001 0.000 1.176 18 A CA 1.237 53.273 52.037 -0.003 0.000 0.628 18 A CB -0.432 18.563 19.000 -0.007 0.000 0.816 18 A HN 0.374 nan 8.150 nan 0.000 0.444 19 I N -0.152 120.414 120.570 -0.007 0.000 2.179 19 I HA -0.294 3.880 4.170 0.007 0.000 0.242 19 I C 2.970 179.078 176.117 -0.015 0.000 1.088 19 I CA 1.152 62.442 61.300 -0.017 0.000 1.357 19 I CB -0.356 37.628 38.000 -0.026 0.000 1.051 19 I HN 0.355 nan 8.210 nan 0.000 0.409 20 A N 0.382 123.202 122.820 0.001 0.000 1.898 20 A HA -0.131 4.193 4.320 0.007 0.000 0.216 20 A C 2.452 180.059 177.584 0.039 0.000 1.181 20 A CA 1.594 53.640 52.037 0.016 0.000 0.620 20 A CB -0.936 18.078 19.000 0.023 0.000 0.819 20 A HN 0.221 nan 8.150 nan 0.000 0.442 21 V N 0.143 120.073 119.914 0.026 0.000 2.233 21 V HA -0.291 3.833 4.120 0.007 0.000 0.247 21 V C 2.563 178.710 176.094 0.089 0.000 1.050 21 V CA 2.498 64.824 62.300 0.044 0.000 1.010 21 V CB -0.629 31.205 31.823 0.018 0.000 0.637 21 V HN 0.645 nan 8.190 nan 0.000 0.444 22 K N -0.529 119.903 120.400 0.052 0.000 2.097 22 K HA -0.131 4.193 4.320 0.007 0.000 0.206 22 K C 2.134 178.772 176.600 0.064 0.000 1.049 22 K CA 1.306 57.624 56.287 0.052 0.000 0.933 22 K CB -0.205 32.311 32.500 0.026 0.000 0.717 22 K HN 0.359 nan 8.250 nan 0.000 0.442 23 L N 0.024 121.266 121.223 0.032 0.000 2.042 23 L HA -0.253 4.091 4.340 0.007 0.000 0.210 23 L C 2.727 179.710 176.870 0.188 0.000 1.076 23 L CA 1.459 56.304 54.840 0.009 0.000 0.749 23 L CB -0.629 41.327 42.059 -0.173 0.000 0.893 23 L HN 0.424 nan 8.230 nan 0.000 0.432 24 H N 0.266 119.375 119.070 0.065 0.000 2.321 24 H HA -0.183 4.376 4.556 0.005 0.000 0.300 24 H C 2.183 177.544 175.328 0.054 0.000 1.087 24 H CA 1.910 57.994 56.048 0.059 0.000 1.319 24 H CB 0.216 29.993 29.762 0.025 0.000 1.379 24 H HN 0.455 nan 8.280 nan 0.000 0.501 25 Q N -0.552 119.322 119.800 0.124 0.000 2.226 25 Q HA -0.091 4.253 4.340 0.007 0.000 0.204 25 Q C 2.125 178.140 176.000 0.025 0.000 0.975 25 Q CA 1.743 57.580 55.803 0.058 0.000 0.866 25 Q CB 0.125 28.908 28.738 0.075 0.000 0.915 25 Q HN 0.398 nan 8.270 nan 0.000 0.440 26 T N -1.238 113.359 114.554 0.072 0.000 2.951 26 T HA 0.016 4.370 4.350 0.007 0.000 0.268 26 T C 1.176 175.877 174.700 0.002 0.000 1.073 26 T CA 1.218 63.369 62.100 0.084 0.000 1.134 26 T CB 0.129 69.114 68.868 0.196 0.000 0.884 26 T HN 0.597 nan 8.240 nan 0.000 0.479 27 G N -0.332 108.443 108.800 -0.043 0.000 2.234 27 G HA2 -0.114 3.850 3.960 0.007 0.000 0.153 27 G HA3 -0.114 3.850 3.960 0.007 0.000 0.153 27 G C -0.226 174.510 174.900 -0.273 0.000 1.013 27 G CA -0.825 44.157 45.100 -0.196 0.000 0.712 27 G HN 0.422 nan 8.290 nan 0.000 0.491 28 Y N 1.389 121.582 120.300 -0.179 0.000 2.346 28 Y HA 0.596 5.151 4.550 0.008 0.000 0.330 28 Y C 1.417 177.174 175.900 -0.238 0.000 1.178 28 Y CA -0.138 57.857 58.100 -0.176 0.000 1.331 28 Y CB 0.603 39.003 38.460 -0.100 0.000 1.253 28 Y HN 0.063 nan 8.280 nan 0.000 0.529 29 R N 1.931 122.293 120.500 -0.229 0.000 2.410 29 R HA 0.563 4.907 4.340 0.007 0.000 0.288 29 R C -1.031 175.026 176.300 -0.405 0.000 1.051 29 R CA -0.792 54.998 56.100 -0.517 0.000 1.021 29 R CB 0.875 30.415 30.300 -1.266 0.000 1.032 29 R HN 0.518 nan 8.270 nan 0.000 0.481 30 V N -0.610 119.209 119.914 -0.157 0.000 2.823 30 V HA 0.541 4.665 4.120 0.007 0.000 0.312 30 V C -0.274 176.008 176.094 0.314 0.000 1.072 30 V CA -1.041 61.312 62.300 0.089 0.000 0.937 30 V CB 2.085 33.974 31.823 0.109 0.000 1.013 30 V HN 0.387 nan 8.190 nan 0.000 0.430 31 V N 5.035 125.138 119.914 0.316 0.000 2.348 31 V HA 0.419 4.543 4.120 0.007 0.000 0.270 31 V C 0.154 176.373 176.094 0.208 0.000 1.037 31 V CA -0.213 62.261 62.300 0.291 0.000 0.872 31 V CB 1.054 33.028 31.823 0.251 0.000 1.002 31 V HN 0.774 nan 8.190 nan 0.000 0.464 32 I N 5.959 126.646 120.570 0.194 0.000 2.329 32 I HA 0.195 4.369 4.170 0.007 0.000 0.295 32 I C 0.657 176.922 176.117 0.246 0.000 1.109 32 I CA 0.037 61.445 61.300 0.180 0.000 1.297 32 I CB 0.006 38.083 38.000 0.128 0.000 1.433 32 I HN 0.658 nan 8.210 nan 0.000 0.509 33 H N 8.216 127.375 119.070 0.149 0.000 2.511 33 H HA 0.345 4.904 4.556 0.006 0.000 0.346 33 H C -1.393 174.060 175.328 0.208 0.000 1.128 33 H CA -0.197 55.926 56.048 0.124 0.000 1.342 33 H CB 1.245 31.041 29.762 0.056 0.000 1.470 33 H HN 0.586 nan 8.280 nan 0.000 0.546 34 Y N 1.891 121.680 120.300 -0.850 0.000 2.670 34 Y HA 0.258 4.811 4.550 0.005 0.000 0.334 34 Y C -0.085 175.526 175.900 -0.482 0.000 1.185 34 Y CA -0.876 56.896 58.100 -0.546 0.000 1.053 34 Y CB 1.122 39.464 38.460 -0.198 0.000 1.298 34 Y HN 0.702 nan 8.280 nan 0.000 0.459 35 H N -0.152 118.829 119.070 -0.149 0.000 2.162 35 H HA 0.298 4.858 4.556 0.006 0.000 0.228 35 H C 0.015 175.406 175.328 0.105 0.000 0.941 35 H CA 0.334 56.323 56.048 -0.098 0.000 1.213 35 H CB 0.719 30.483 29.762 0.003 0.000 1.318 35 H HN 0.725 nan 8.280 nan 0.000 0.496 36 N N 0.548 119.212 118.700 -0.060 0.000 2.322 36 N HA 0.039 4.783 4.740 0.007 0.000 0.181 36 N C 0.006 175.537 175.510 0.036 0.000 1.088 36 N CA 0.227 53.219 53.050 -0.097 0.000 0.885 36 N CB 0.796 39.175 38.487 -0.179 0.000 1.013 36 N HN 0.058 nan 8.380 nan 0.000 0.472 37 S N 1.274 117.024 115.700 0.084 0.000 3.513 37 S HA 0.314 4.788 4.470 0.007 0.000 0.209 37 S C 1.398 175.802 174.600 -0.328 0.000 1.446 37 S CA -0.382 57.783 58.200 -0.060 0.000 1.150 37 S CB 0.428 63.610 63.200 -0.030 0.000 1.266 37 S HN 0.289 nan 8.310 nan 0.000 0.502 38 A N 1.901 124.491 122.820 -0.384 0.000 1.883 38 A HA -0.180 4.144 4.320 0.007 0.000 0.217 38 A C 2.083 179.402 177.584 -0.443 0.000 1.186 38 A CA 1.497 53.114 52.037 -0.699 0.000 0.624 38 A CB -0.440 18.421 19.000 -0.232 0.000 0.822 38 A HN 0.611 nan 8.150 nan 0.000 0.444 39 E N -0.451 119.607 120.200 -0.236 0.000 2.058 39 E HA -0.184 4.170 4.350 0.007 0.000 0.194 39 E C 2.206 178.709 176.600 -0.162 0.000 0.997 39 E CA 1.190 57.495 56.400 -0.158 0.000 0.801 39 E CB -0.237 29.404 29.700 -0.099 0.000 0.746 39 E HN 0.563 nan 8.360 nan 0.000 0.450 40 A N 0.827 123.549 122.820 -0.163 0.000 1.929 40 A HA -0.018 4.306 4.320 0.007 0.000 0.216 40 A C 2.296 179.790 177.584 -0.150 0.000 1.176 40 A CA 1.542 53.503 52.037 -0.126 0.000 0.628 40 A CB -0.507 18.439 19.000 -0.091 0.000 0.816 40 A HN 0.384 nan 8.150 nan 0.000 0.444 41 A N -0.494 122.174 122.820 -0.253 0.000 1.873 41 A HA 0.012 4.336 4.320 0.007 0.000 0.215 41 A C 2.203 179.680 177.584 -0.177 0.000 1.186 41 A CA 1.760 53.652 52.037 -0.242 0.000 0.616 41 A CB -0.888 17.822 19.000 -0.484 0.000 0.823 41 A HN 0.365 nan 8.150 nan 0.000 0.442 42 V N -0.323 119.461 119.914 -0.217 0.000 2.427 42 V HA -0.196 3.928 4.120 0.007 0.000 0.248 42 V C 2.806 178.851 176.094 -0.083 0.000 1.051 42 V CA 2.181 64.408 62.300 -0.122 0.000 1.048 42 V CB -0.711 31.040 31.823 -0.120 0.000 0.666 42 V HN 0.682 nan 8.190 nan 0.000 0.456 43 S N 0.089 115.734 115.700 -0.091 0.000 2.365 43 S HA -0.236 4.238 4.470 0.007 0.000 0.225 43 S C 1.992 176.557 174.600 -0.058 0.000 1.039 43 S CA 2.211 60.372 58.200 -0.066 0.000 1.033 43 S CB -0.382 62.779 63.200 -0.065 0.000 0.887 43 S HN 0.435 nan 8.310 nan 0.000 0.447 44 L N 1.829 123.014 121.223 -0.065 0.000 2.046 44 L HA 0.140 4.484 4.340 0.007 0.000 0.208 44 L C 2.510 179.340 176.870 -0.068 0.000 1.077 44 L CA 2.095 56.898 54.840 -0.062 0.000 0.747 44 L CB -1.326 40.701 42.059 -0.053 0.000 0.896 44 L HN 0.340 nan 8.230 nan 0.000 0.432 45 A N -0.595 122.196 122.820 -0.048 0.000 1.908 45 A HA -0.243 4.081 4.320 0.007 0.000 0.218 45 A C 1.979 179.543 177.584 -0.032 0.000 1.181 45 A CA 2.013 54.033 52.037 -0.028 0.000 0.627 45 A CB -0.906 18.098 19.000 0.006 0.000 0.818 45 A HN 0.542 nan 8.150 nan 0.000 0.445 46 D N -0.676 119.706 120.400 -0.031 0.000 2.097 46 D HA -0.153 4.491 4.640 0.007 0.000 0.195 46 D C 1.899 178.182 176.300 -0.029 0.000 0.989 46 D CA 1.465 55.452 54.000 -0.022 0.000 0.827 46 D CB -0.490 40.297 40.800 -0.022 0.000 0.966 46 D HN 0.687 nan 8.370 nan 0.000 0.456 47 E N 0.149 120.323 120.200 -0.043 0.000 2.085 47 E HA -0.159 4.195 4.350 0.007 0.000 0.194 47 E C 2.242 178.802 176.600 -0.067 0.000 0.994 47 E CA 0.696 57.069 56.400 -0.045 0.000 0.801 47 E CB -0.055 29.615 29.700 -0.049 0.000 0.743 47 E HN 0.235 nan 8.360 nan 0.000 0.453 48 L N 0.685 121.823 121.223 -0.142 0.000 2.109 48 L HA -0.129 4.215 4.340 0.007 0.000 0.207 48 L C 2.197 179.000 176.870 -0.112 0.000 1.086 48 L CA 0.607 55.260 54.840 -0.312 0.000 0.760 48 L CB -0.393 41.272 42.059 -0.658 0.000 0.910 48 L HN 0.130 nan 8.230 nan 0.000 0.437 49 N N 0.278 118.960 118.700 -0.031 0.000 2.331 49 N HA -0.166 4.578 4.740 0.007 0.000 0.180 49 N C 1.732 177.273 175.510 0.051 0.000 1.019 49 N CA 0.922 54.002 53.050 0.050 0.000 0.881 49 N CB -0.022 38.495 38.487 0.050 0.000 0.972 49 N HN 0.307 nan 8.380 nan 0.000 0.435 50 K N 0.990 121.406 120.400 0.027 0.000 2.148 50 K HA -0.141 4.183 4.320 0.007 0.000 0.204 50 K C 1.716 178.342 176.600 0.043 0.000 1.050 50 K CA 1.059 57.363 56.287 0.028 0.000 0.942 50 K CB 0.166 32.674 32.500 0.012 0.000 0.724 50 K HN -0.047 nan 8.250 nan 0.000 0.446 51 E N 0.439 120.677 120.200 0.064 0.000 2.046 51 E HA -0.036 4.318 4.350 0.007 0.000 0.190 51 E C -0.285 176.378 176.600 0.104 0.000 0.982 51 E CA 1.185 57.642 56.400 0.095 0.000 0.800 51 E CB 0.365 30.153 29.700 0.148 0.000 0.756 51 E HN 0.092 nan 8.360 nan 0.000 0.449 52 R N -0.095 120.493 120.500 0.146 0.000 2.533 52 R HA 0.336 4.680 4.340 0.007 0.000 0.288 52 R C -1.018 175.349 176.300 0.112 0.000 1.039 52 R CA -0.323 55.837 56.100 0.101 0.000 0.909 52 R CB 2.007 32.341 30.300 0.057 0.000 1.195 52 R HN 0.064 nan 8.270 nan 0.000 0.438 53 S N 2.297 118.043 115.700 0.077 0.000 2.562 53 S HA 0.067 4.541 4.470 0.007 0.000 0.281 53 S C 0.389 175.050 174.600 0.102 0.000 1.333 53 S CA -0.595 57.652 58.200 0.078 0.000 1.052 53 S CB 0.357 63.590 63.200 0.055 0.000 0.884 53 S HN 0.757 nan 8.310 nan 0.000 0.506 54 N N 0.014 118.787 118.700 0.121 0.000 2.740 54 N HA -0.147 4.597 4.740 0.007 0.000 0.248 54 N C 0.542 176.222 175.510 0.283 0.000 1.062 54 N CA 1.431 54.584 53.050 0.171 0.000 0.704 54 N CB -2.193 36.375 38.487 0.134 0.000 0.968 54 N HN 1.026 nan 8.380 nan 0.000 0.547 55 T N -4.744 109.969 114.554 0.264 0.000 3.040 55 T HA 0.630 4.984 4.350 0.007 0.000 0.266 55 T C 0.378 175.241 174.700 0.272 0.000 1.005 55 T CA 0.355 62.590 62.100 0.224 0.000 0.906 55 T CB 0.792 69.778 68.868 0.195 0.000 1.082 55 T HN 0.510 nan 8.240 nan 0.000 0.531 56 A N 1.318 124.346 122.820 0.346 0.000 2.455 56 A HA 0.806 5.130 4.320 0.007 0.000 0.300 56 A C -0.695 177.055 177.584 0.276 0.000 1.040 56 A CA -0.761 51.455 52.037 0.297 0.000 0.697 56 A CB 1.835 20.880 19.000 0.075 0.000 1.265 56 A HN 0.983 nan 8.150 nan 0.000 0.407 57 V N 0.244 120.322 119.914 0.274 0.000 3.007 57 V HA 0.918 5.042 4.120 0.007 0.000 0.311 57 V C -0.047 176.135 176.094 0.146 0.000 1.120 57 V CA -0.593 61.789 62.300 0.136 0.000 0.980 57 V CB 1.082 32.907 31.823 0.004 0.000 1.033 57 V HN 1.713 nan 8.190 nan 0.000 0.429 58 V N 0.008 120.002 119.914 0.134 0.000 2.713 58 V HA 0.865 4.989 4.120 0.007 0.000 0.307 58 V C -0.066 176.147 176.094 0.198 0.000 1.052 58 V CA -0.409 62.018 62.300 0.212 0.000 0.967 58 V CB 1.249 33.227 31.823 0.258 0.000 1.019 58 V HN 1.469 nan 8.190 nan 0.000 0.459 59 C N 4.430 123.849 119.300 0.199 0.000 2.446 59 C HA 0.493 4.957 4.460 0.007 0.000 0.329 59 C C -0.545 174.330 174.990 -0.192 0.000 1.166 59 C CA -0.287 58.773 59.018 0.071 0.000 1.341 59 C CB 1.090 28.904 27.740 0.123 0.000 1.970 59 C HN 1.080 nan 8.230 nan 0.000 0.452 60 Q N 3.250 122.846 119.800 -0.339 0.000 2.274 60 Q HA 0.721 5.065 4.340 0.007 0.000 0.256 60 Q C -0.645 175.242 176.000 -0.188 0.000 0.927 60 Q CA 0.174 55.581 55.803 -0.661 0.000 0.939 60 Q CB 1.716 30.119 28.738 -0.559 0.000 1.201 60 Q HN 1.013 nan 8.270 nan 0.000 0.426 61 A N 3.756 126.537 122.820 -0.065 0.000 2.555 61 A HA 0.299 4.623 4.320 0.007 0.000 0.297 61 A C -1.501 176.197 177.584 0.190 0.000 1.060 61 A CA -0.794 51.313 52.037 0.118 0.000 0.710 61 A CB 1.302 20.374 19.000 0.120 0.000 1.282 61 A HN 0.656 nan 8.150 nan 0.000 0.399 62 D N 1.922 122.369 120.400 0.078 0.000 2.317 62 D HA 0.383 5.027 4.640 0.007 0.000 0.252 62 D C 0.486 176.717 176.300 -0.115 0.000 1.174 62 D CA -0.074 53.820 54.000 -0.178 0.000 0.866 62 D CB 0.789 41.538 40.800 -0.085 0.000 1.127 62 D HN 0.399 nan 8.370 nan 0.000 0.467 63 L N 2.839 123.972 121.223 -0.150 0.000 2.611 63 L HA 0.108 4.452 4.340 0.007 0.000 0.229 63 L C 0.750 177.589 176.870 -0.051 0.000 1.137 63 L CA -0.070 54.725 54.840 -0.074 0.000 0.901 63 L CB -0.201 41.827 42.059 -0.053 0.000 1.098 63 L HN 0.303 nan 8.230 nan 0.000 0.456 64 T N 0.821 115.334 114.554 -0.069 0.000 2.933 64 T HA -0.078 4.276 4.350 0.007 0.000 0.306 64 T C 0.487 175.188 174.700 0.001 0.000 1.045 64 T CA 0.009 62.099 62.100 -0.016 0.000 1.143 64 T CB 0.287 69.151 68.868 -0.006 0.000 1.003 64 T HN 0.132 nan 8.240 nan 0.000 0.540 65 N N 2.014 120.724 118.700 0.016 0.000 2.458 65 N HA 0.253 4.997 4.740 0.007 0.000 0.258 65 N C -0.317 175.206 175.510 0.020 0.000 1.219 65 N CA 0.286 53.348 53.050 0.021 0.000 0.902 65 N CB 0.263 38.764 38.487 0.023 0.000 1.076 65 N HN 0.823 nan 8.380 nan 0.000 0.455 66 S N 1.927 117.639 115.700 0.020 0.000 2.656 66 S HA 0.296 4.770 4.470 0.007 0.000 0.265 66 S C -0.017 174.595 174.600 0.020 0.000 1.132 66 S CA -0.941 57.270 58.200 0.019 0.000 0.819 66 S CB 0.356 63.567 63.200 0.018 0.000 1.119 66 S HN 0.431 nan 8.310 nan 0.000 0.476 67 N N 0.105 118.816 118.700 0.018 0.000 2.550 67 N HA 0.035 4.779 4.740 0.007 0.000 0.186 67 N C 1.134 176.653 175.510 0.015 0.000 1.110 67 N CA 0.792 53.852 53.050 0.017 0.000 0.912 67 N CB -0.070 38.425 38.487 0.014 0.000 0.968 67 N HN 0.471 nan 8.380 nan 0.000 0.448 68 V N 0.382 120.304 119.914 0.013 0.000 3.660 68 V HA 0.126 4.250 4.120 0.007 0.000 0.276 68 V C 1.659 177.758 176.094 0.007 0.000 1.317 68 V CA 0.056 62.362 62.300 0.010 0.000 1.097 68 V CB -0.053 31.776 31.823 0.010 0.000 0.863 68 V HN 0.065 nan 8.190 nan 0.000 0.438 69 L N 1.738 122.967 121.223 0.010 0.000 2.083 69 L HA 0.020 4.364 4.340 0.007 0.000 0.209 69 L C -0.348 176.523 176.870 0.001 0.000 1.083 69 L CA 2.510 57.353 54.840 0.006 0.000 0.752 69 L CB -1.335 40.732 42.059 0.013 0.000 0.899 69 L HN 0.258 nan 8.230 nan 0.000 0.433 70 P HA -0.187 nan 4.420 nan 0.000 0.215 70 P C 1.626 178.917 177.300 -0.016 0.000 1.157 70 P CA 2.147 65.244 63.100 -0.005 0.000 0.868 70 P CB -0.224 31.479 31.700 0.005 0.000 0.788 71 A N -0.615 122.199 122.820 -0.010 0.000 1.892 71 A HA -0.229 4.095 4.320 0.007 0.000 0.218 71 A C 2.403 179.980 177.584 -0.012 0.000 1.188 71 A CA 2.464 54.494 52.037 -0.012 0.000 0.631 71 A CB -1.683 17.314 19.000 -0.006 0.000 0.822 71 A HN 0.132 nan 8.150 nan 0.000 0.447 72 S N -1.014 114.681 115.700 -0.009 0.000 2.359 72 S HA -0.218 4.256 4.470 0.007 0.000 0.224 72 S C 1.953 176.540 174.600 -0.023 0.000 1.035 72 S CA 1.541 59.734 58.200 -0.010 0.000 1.018 72 S CB -0.718 62.477 63.200 -0.008 0.000 0.876 72 S HN 0.727 nan 8.310 nan 0.000 0.448 73 C N 1.154 120.434 119.300 -0.033 0.000 2.440 73 C HA -0.016 4.448 4.460 0.007 0.000 0.278 73 C C 2.637 177.612 174.990 -0.026 0.000 1.295 73 C CA 0.489 59.481 59.018 -0.044 0.000 1.738 73 C CB -1.180 26.529 27.740 -0.051 0.000 1.987 73 C HN 0.665 nan 8.230 nan 0.000 0.492 74 E N 0.930 121.115 120.200 -0.025 0.000 2.110 74 E HA -0.244 4.110 4.350 0.007 0.000 0.193 74 E C 2.045 178.643 176.600 -0.003 0.000 0.988 74 E CA 1.311 57.699 56.400 -0.021 0.000 0.804 74 E CB -0.045 29.635 29.700 -0.034 0.000 0.745 74 E HN 0.582 nan 8.360 nan 0.000 0.458 75 E N 0.439 120.638 120.200 -0.002 0.000 2.208 75 E HA -0.095 4.259 4.350 0.007 0.000 0.193 75 E C 1.708 178.324 176.600 0.028 0.000 0.988 75 E CA 0.769 57.175 56.400 0.010 0.000 0.828 75 E CB -0.156 29.547 29.700 0.005 0.000 0.763 75 E HN 0.379 nan 8.360 nan 0.000 0.478 76 I N 0.243 120.827 120.570 0.022 0.000 2.202 76 I HA -0.212 3.962 4.170 0.007 0.000 0.242 76 I C 1.768 177.934 176.117 0.081 0.000 1.091 76 I CA 0.556 61.878 61.300 0.036 0.000 1.368 76 I CB -0.164 37.821 38.000 -0.024 0.000 1.058 76 I HN 0.180 nan 8.210 nan 0.000 0.410 77 I N 0.717 121.345 120.570 0.096 0.000 2.315 77 I HA -0.228 3.946 4.170 0.007 0.000 0.248 77 I C 2.101 178.367 176.117 0.249 0.000 1.117 77 I CA 1.423 62.832 61.300 0.182 0.000 1.404 77 I CB -1.595 36.512 38.000 0.178 0.000 1.071 77 I HN 0.289 nan 8.210 nan 0.000 0.419 78 N N 0.965 119.751 118.700 0.143 0.000 2.223 78 N HA -0.121 4.623 4.740 0.007 0.000 0.185 78 N C 2.025 177.614 175.510 0.131 0.000 1.016 78 N CA 1.216 54.342 53.050 0.126 0.000 0.863 78 N CB -0.277 38.228 38.487 0.030 0.000 0.983 78 N HN 0.211 nan 8.380 nan 0.000 0.429 79 S N -0.209 115.544 115.700 0.088 0.000 2.368 79 S HA -0.142 4.332 4.470 0.007 0.000 0.225 79 S C 2.232 176.838 174.600 0.010 0.000 1.030 79 S CA 0.820 59.044 58.200 0.039 0.000 0.999 79 S CB -0.557 62.667 63.200 0.040 0.000 0.844 79 S HN 0.539 nan 8.310 nan 0.000 0.459 80 C N 0.707 120.053 119.300 0.076 0.000 2.440 80 C HA -0.007 4.457 4.460 0.007 0.000 0.278 80 C C 2.226 177.202 174.990 -0.024 0.000 1.295 80 C CA 0.434 59.489 59.018 0.061 0.000 1.738 80 C CB -1.635 26.164 27.740 0.098 0.000 1.987 80 C HN 0.576 nan 8.230 nan 0.000 0.492 81 F N 0.803 120.760 119.950 0.012 0.000 2.259 81 F HA 0.025 4.557 4.527 0.008 0.000 0.298 81 F C 2.685 178.463 175.800 -0.037 0.000 1.088 81 F CA 1.396 59.394 58.000 -0.004 0.000 1.358 81 F CB -0.368 38.617 39.000 -0.025 0.000 1.040 81 F HN 0.138 nan 8.300 nan 0.000 0.505 82 R N -0.178 120.381 120.500 0.099 0.000 2.066 82 R HA -0.083 4.261 4.340 0.007 0.000 0.232 82 R C 2.444 178.681 176.300 -0.105 0.000 1.131 82 R CA 1.203 57.305 56.100 0.003 0.000 0.955 82 R CB -0.735 29.556 30.300 -0.014 0.000 0.851 82 R HN 0.262 nan 8.270 nan 0.000 0.432 83 A N 0.379 123.035 122.820 -0.274 0.000 1.855 83 A HA -0.094 4.230 4.320 0.007 0.000 0.215 83 A C 1.621 178.893 177.584 -0.521 0.000 1.191 83 A CA 1.222 52.897 52.037 -0.603 0.000 0.613 83 A CB -0.370 17.901 19.000 -1.215 0.000 0.829 83 A HN 0.314 nan 8.150 nan 0.000 0.442 84 F N -1.803 118.141 119.950 -0.010 0.000 2.682 84 F HA 0.390 4.923 4.527 0.009 0.000 0.308 84 F C 1.761 177.525 175.800 -0.061 0.000 1.093 84 F CA 0.362 58.340 58.000 -0.037 0.000 1.244 84 F CB 0.587 39.556 39.000 -0.051 0.000 1.052 84 F HN 0.400 nan 8.300 nan 0.000 0.573 85 G N 1.955 110.799 108.800 0.074 0.000 2.184 85 G HA2 -0.303 3.661 3.960 0.007 0.000 0.264 85 G HA3 -0.303 3.661 3.960 0.007 0.000 0.264 85 G C 0.221 175.125 174.900 0.006 0.000 0.975 85 G CA 0.474 45.624 45.100 0.084 0.000 0.642 85 G HN 0.536 nan 8.290 nan 0.000 0.536 86 R N -2.436 117.892 120.500 -0.288 0.000 2.741 86 R HA 0.655 4.999 4.340 0.007 0.000 0.276 86 R C -1.572 174.184 176.300 -0.906 0.000 1.028 86 R CA -0.437 55.289 56.100 -0.624 0.000 0.865 86 R CB 0.822 30.996 30.300 -0.210 0.000 1.268 86 R HN 0.706 nan 8.270 nan 0.000 0.475 87 C N 1.669 120.431 119.300 -0.897 0.000 2.781 87 C HA 0.396 4.860 4.460 0.007 0.000 0.348 87 C C -0.356 174.522 174.990 -0.186 0.000 1.051 87 C CA -0.338 58.398 59.018 -0.470 0.000 1.347 87 C CB 0.340 27.770 27.740 -0.517 0.000 1.846 87 C HN 1.008 nan 8.230 nan 0.000 0.473 88 D N 2.106 122.541 120.400 0.058 0.000 2.338 88 D HA 0.197 4.841 4.640 0.007 0.000 0.208 88 D C 0.102 176.658 176.300 0.427 0.000 0.997 88 D CA 0.727 54.847 54.000 0.200 0.000 0.880 88 D CB 0.500 41.404 40.800 0.172 0.000 0.980 88 D HN 0.371 nan 8.370 nan 0.000 0.509 89 V N 1.159 121.295 119.914 0.371 0.000 2.760 89 V HA 0.428 4.552 4.120 0.007 0.000 0.309 89 V C -1.475 174.665 176.094 0.077 0.000 1.077 89 V CA -1.028 61.362 62.300 0.151 0.000 0.910 89 V CB 2.620 34.411 31.823 -0.053 0.000 1.008 89 V HN -0.032 nan 8.190 nan 0.000 0.424 90 L N 5.874 126.957 121.223 -0.232 0.000 2.349 90 L HA 0.788 5.132 4.340 0.007 0.000 0.278 90 L C -0.971 175.777 176.870 -0.203 0.000 0.996 90 L CA -0.102 54.609 54.840 -0.215 0.000 0.825 90 L CB 1.916 43.739 42.059 -0.393 0.000 1.243 90 L HN 0.415 nan 8.230 nan 0.000 0.412 91 V N 5.144 124.988 119.914 -0.116 0.000 2.357 91 V HA 0.434 4.558 4.120 0.007 0.000 0.284 91 V C -0.126 175.928 176.094 -0.067 0.000 1.018 91 V CA -0.662 61.579 62.300 -0.098 0.000 0.841 91 V CB 1.272 33.047 31.823 -0.080 0.000 0.991 91 V HN 0.725 nan 8.190 nan 0.000 0.437 92 N N 4.073 122.730 118.700 -0.072 0.000 2.663 92 N HA 0.099 4.843 4.740 0.007 0.000 0.250 92 N C 0.731 176.228 175.510 -0.022 0.000 1.129 92 N CA 0.146 53.168 53.050 -0.048 0.000 0.995 92 N CB 0.739 39.194 38.487 -0.054 0.000 1.324 92 N HN 0.777 nan 8.380 nan 0.000 0.512 93 N N 1.427 120.128 118.700 0.002 0.000 2.499 93 N HA 0.056 4.800 4.740 0.007 0.000 0.182 93 N C 0.270 175.810 175.510 0.050 0.000 1.034 93 N CA -0.104 52.958 53.050 0.020 0.000 0.882 93 N CB 0.203 38.705 38.487 0.024 0.000 1.125 93 N HN 0.366 nan 8.380 nan 0.000 0.436 94 A N 0.323 123.192 122.820 0.082 0.000 2.567 94 A HA 0.350 4.674 4.320 0.007 0.000 0.240 94 A C 0.007 177.653 177.584 0.104 0.000 1.053 94 A CA 0.575 52.684 52.037 0.121 0.000 0.755 94 A CB -0.226 18.884 19.000 0.183 0.000 0.978 94 A HN 0.338 nan 8.150 nan 0.000 0.507 95 S N 1.532 117.309 115.700 0.128 0.000 2.626 95 S HA 0.573 5.047 4.470 0.007 0.000 0.275 95 S C -0.456 174.268 174.600 0.208 0.000 1.175 95 S CA 0.019 58.318 58.200 0.164 0.000 0.982 95 S CB 0.721 64.030 63.200 0.182 0.000 1.093 95 S HN 2.029 nan 8.310 nan 0.000 0.472 96 A N 3.866 126.817 122.820 0.219 0.000 2.440 96 A HA 0.707 5.031 4.320 0.007 0.000 0.251 96 A C -0.654 177.098 177.584 0.280 0.000 1.089 96 A CA -0.198 51.990 52.037 0.251 0.000 0.779 96 A CB -0.132 18.998 19.000 0.217 0.000 1.022 96 A HN 1.311 nan 8.150 nan 0.000 0.492 97 F N 4.235 124.227 119.950 0.070 0.000 2.831 97 F HA 0.576 5.110 4.527 0.012 0.000 0.346 97 F C -1.285 174.583 175.800 0.114 0.000 1.224 97 F CA -0.543 57.401 58.000 -0.094 0.000 1.048 97 F CB 1.062 39.920 39.000 -0.236 0.000 1.339 97 F HN 0.724 nan 8.300 nan 0.000 0.514 98 Y N 3.983 124.079 120.300 -0.341 0.000 2.641 98 Y HA 0.700 5.254 4.550 0.008 0.000 0.333 98 Y C -3.192 172.281 175.900 -0.711 0.000 1.174 98 Y CA -3.054 54.809 58.100 -0.395 0.000 1.057 98 Y CB 0.447 38.795 38.460 -0.186 0.000 1.322 98 Y HN 0.232 nan 8.280 nan 0.000 0.457 99 P HA 0.165 nan 4.420 nan 0.000 0.269 99 P C -0.387 176.674 177.300 -0.398 0.000 1.209 99 P CA 0.034 62.447 63.100 -1.144 0.000 0.776 99 P CB 1.099 32.296 31.700 -0.839 0.000 0.876 100 T N -0.756 113.588 114.554 -0.350 0.000 3.305 100 T HA 0.416 4.770 4.350 0.007 0.000 0.348 100 T C -2.735 171.900 174.700 -0.109 0.000 1.394 100 T CA -2.141 59.880 62.100 -0.132 0.000 1.549 100 T CB -0.059 68.762 68.868 -0.079 0.000 0.962 100 T HN 0.118 nan 8.240 nan 0.000 0.609 101 P HA 0.273 nan 4.420 nan 0.000 0.269 101 P C 0.933 178.213 177.300 -0.033 0.000 1.209 101 P CA -0.604 62.457 63.100 -0.065 0.000 0.776 101 P CB 0.876 32.542 31.700 -0.056 0.000 0.876 102 L N 1.032 122.245 121.223 -0.017 0.000 2.217 102 L HA 0.011 4.355 4.340 0.007 0.000 0.211 102 L C 0.951 177.816 176.870 -0.007 0.000 1.107 102 L CA 0.835 55.670 54.840 -0.008 0.000 0.783 102 L CB -0.155 41.904 42.059 0.000 0.000 0.919 102 L HN 0.188 nan 8.230 nan 0.000 0.442 114 K N 1.796 122.159 120.400 -0.062 0.000 2.440 114 K HA 0.376 4.700 4.320 0.007 0.000 0.270 114 K C 1.183 177.777 176.600 -0.010 0.000 0.980 114 K CA 0.644 56.909 56.287 -0.037 0.000 0.953 114 K CB 0.556 33.026 32.500 -0.050 0.000 0.925 114 K HN 0.314 nan 8.250 nan 0.000 0.497 115 T N -1.896 112.660 114.554 0.004 0.000 2.868 115 T HA 0.082 4.436 4.350 0.007 0.000 0.292 115 T C 1.464 176.180 174.700 0.026 0.000 1.028 115 T CA -0.877 61.230 62.100 0.012 0.000 1.059 115 T CB 0.915 69.790 68.868 0.012 0.000 0.991 115 T HN 0.282 nan 8.240 nan 0.000 0.531 116 V N 0.232 120.160 119.914 0.023 0.000 2.594 116 V HA -0.113 4.011 4.120 0.007 0.000 0.253 116 V C 2.628 178.743 176.094 0.035 0.000 1.069 116 V CA 1.815 64.133 62.300 0.031 0.000 1.082 116 V CB -1.326 30.508 31.823 0.018 0.000 0.680 116 V HN 1.031 nan 8.190 nan 0.000 0.469 117 E N 0.846 121.063 120.200 0.028 0.000 2.110 117 E HA -0.202 4.152 4.350 0.007 0.000 0.193 117 E C 2.190 178.813 176.600 0.039 0.000 0.988 117 E CA 1.878 58.294 56.400 0.027 0.000 0.804 117 E CB -0.063 29.649 29.700 0.020 0.000 0.745 117 E HN 0.676 nan 8.360 nan 0.000 0.458 118 T N 0.936 115.518 114.554 0.047 0.000 2.770 118 T HA -0.115 4.239 4.350 0.007 0.000 0.263 118 T C 1.856 176.619 174.700 0.106 0.000 1.039 118 T CA 1.127 63.265 62.100 0.064 0.000 1.142 118 T CB -0.129 68.770 68.868 0.053 0.000 0.868 118 T HN 0.247 nan 8.240 nan 0.000 0.435 119 Q N 0.442 120.319 119.800 0.128 0.000 2.045 119 Q HA -0.111 4.233 4.340 0.007 0.000 0.206 119 Q C 2.547 178.609 176.000 0.103 0.000 0.991 119 Q CA 1.393 57.316 55.803 0.201 0.000 0.851 119 Q CB -0.602 28.250 28.738 0.191 0.000 0.911 119 Q HN 0.307 nan 8.270 nan 0.000 0.418 120 V N 1.088 121.038 119.914 0.059 0.000 2.282 120 V HA -0.338 3.786 4.120 0.007 0.000 0.249 120 V C 2.305 178.420 176.094 0.035 0.000 1.057 120 V CA 1.992 64.310 62.300 0.031 0.000 1.032 120 V CB -1.081 30.755 31.823 0.021 0.000 0.645 120 V HN 0.464 nan 8.190 nan 0.000 0.447 121 A N -0.719 122.128 122.820 0.046 0.000 1.902 121 A HA -0.257 4.067 4.320 0.007 0.000 0.217 121 A C 2.186 179.801 177.584 0.052 0.000 1.181 121 A CA 2.043 54.106 52.037 0.043 0.000 0.623 121 A CB -0.456 18.570 19.000 0.043 0.000 0.818 121 A HN 0.652 nan 8.150 nan 0.000 0.443 122 E N -0.495 119.757 120.200 0.085 0.000 2.046 122 E HA -0.074 4.280 4.350 0.007 0.000 0.190 122 E C 2.011 178.657 176.600 0.077 0.000 0.982 122 E CA 1.120 57.585 56.400 0.108 0.000 0.800 122 E CB -0.207 29.624 29.700 0.219 0.000 0.756 122 E HN 0.610 nan 8.360 nan 0.000 0.449 123 L N 0.635 121.880 121.223 0.036 0.000 2.068 123 L HA -0.106 4.238 4.340 0.007 0.000 0.204 123 L C 2.301 179.182 176.870 0.018 0.000 1.076 123 L CA 0.436 55.276 54.840 -0.000 0.000 0.753 123 L CB -0.163 41.837 42.059 -0.098 0.000 0.910 123 L HN 0.163 nan 8.230 nan 0.000 0.439 124 I N 0.058 120.633 120.570 0.009 0.000 2.353 124 I HA -0.085 4.089 4.170 0.007 0.000 0.248 124 I C 2.617 178.741 176.117 0.011 0.000 1.119 124 I CA 1.381 62.682 61.300 0.000 0.000 1.417 124 I CB -1.929 36.068 38.000 -0.006 0.000 1.078 124 I HN 0.218 nan 8.210 nan 0.000 0.421 125 G N 1.459 110.272 108.800 0.022 0.000 2.459 125 G HA2 -0.303 3.661 3.960 0.007 0.000 0.217 125 G HA3 -0.303 3.661 3.960 0.007 0.000 0.217 125 G C 1.760 176.675 174.900 0.025 0.000 1.183 125 G CA 2.005 47.120 45.100 0.024 0.000 0.776 125 G HN 0.463 nan 8.290 nan 0.000 0.552 126 T N -0.801 113.773 114.554 0.033 0.000 2.737 126 T HA -0.088 4.266 4.350 0.007 0.000 0.265 126 T C 2.027 176.750 174.700 0.038 0.000 1.038 126 T CA 1.436 63.560 62.100 0.041 0.000 1.144 126 T CB -0.317 68.596 68.868 0.075 0.000 0.866 126 T HN 0.223 nan 8.240 nan 0.000 0.434 127 N N 1.254 119.975 118.700 0.035 0.000 2.463 127 N HA 0.307 5.051 4.740 0.007 0.000 0.181 127 N C 1.514 177.016 175.510 -0.013 0.000 1.078 127 N CA 0.963 54.017 53.050 0.006 0.000 0.902 127 N CB 0.312 38.778 38.487 -0.036 0.000 0.970 127 N HN 0.676 nan 8.380 nan 0.000 0.451 128 A N -0.011 122.812 122.820 0.004 0.000 1.786 128 A HA 0.208 4.532 4.320 0.007 0.000 0.208 128 A C 1.659 179.278 177.584 0.058 0.000 1.787 128 A CA -0.136 51.907 52.037 0.011 0.000 1.125 128 A CB 0.098 19.088 19.000 -0.018 0.000 1.082 128 A HN -0.050 nan 8.150 nan 0.000 0.534 129 I N 1.266 121.869 120.570 0.055 0.000 2.202 129 I HA -0.125 4.049 4.170 0.007 0.000 0.242 129 I C 2.928 179.130 176.117 0.141 0.000 1.091 129 I CA 1.756 63.123 61.300 0.113 0.000 1.368 129 I CB -1.720 36.321 38.000 0.069 0.000 1.058 129 I HN 0.354 nan 8.210 nan 0.000 0.410 130 A N 1.956 124.815 122.820 0.064 0.000 1.865 130 A HA -0.146 4.178 4.320 0.007 0.000 0.217 130 A C 0.235 177.830 177.584 0.019 0.000 1.191 130 A CA 1.940 53.990 52.037 0.022 0.000 0.623 130 A CB -2.158 16.831 19.000 -0.020 0.000 0.826 130 A HN 0.274 nan 8.150 nan 0.000 0.444 131 P HA -0.189 nan 4.420 nan 0.000 0.217 131 P C 1.414 178.747 177.300 0.055 0.000 1.148 131 P CA 1.332 64.442 63.100 0.017 0.000 0.828 131 P CB -0.150 31.562 31.700 0.020 0.000 0.783 132 F N -0.083 119.848 119.950 -0.030 0.000 2.128 132 F HA -0.094 4.436 4.527 0.005 0.000 0.295 132 F C 1.890 177.683 175.800 -0.011 0.000 1.100 132 F CA 1.384 59.372 58.000 -0.020 0.000 1.260 132 F CB -0.938 38.053 39.000 -0.016 0.000 1.009 132 F HN -0.258 nan 8.300 nan 0.000 0.476 133 L N -0.172 120.947 121.223 -0.172 0.000 2.072 133 L HA -0.178 4.166 4.340 0.007 0.000 0.205 133 L C 2.490 179.238 176.870 -0.202 0.000 1.079 133 L CA 0.980 55.652 54.840 -0.280 0.000 0.752 133 L CB -0.773 41.243 42.059 -0.070 0.000 0.906 133 L HN 0.200 nan 8.230 nan 0.000 0.436 134 L N -0.754 120.404 121.223 -0.109 0.000 2.042 134 L HA -0.219 4.125 4.340 0.007 0.000 0.210 134 L C 2.635 179.482 176.870 -0.038 0.000 1.076 134 L CA 1.503 56.308 54.840 -0.058 0.000 0.749 134 L CB -0.865 41.162 42.059 -0.054 0.000 0.893 134 L HN 0.266 nan 8.230 nan 0.000 0.432 135 T N -0.560 113.935 114.554 -0.098 0.000 2.684 135 T HA -0.259 4.096 4.350 0.007 0.000 0.267 135 T C 1.938 176.595 174.700 -0.072 0.000 1.036 135 T CA 1.449 63.500 62.100 -0.081 0.000 1.148 135 T CB -0.188 68.626 68.868 -0.090 0.000 0.863 135 T HN 0.218 nan 8.240 nan 0.000 0.436 136 M N 0.920 120.374 119.600 -0.243 0.000 2.082 136 M HA -0.162 4.322 4.480 0.007 0.000 0.258 136 M C 2.587 178.819 176.300 -0.114 0.000 1.069 136 M CA 1.617 56.771 55.300 -0.243 0.000 1.102 136 M CB -0.343 32.011 32.600 -0.409 0.000 1.336 136 M HN 0.221 nan 8.290 nan 0.000 0.404 137 S N 0.077 115.731 115.700 -0.077 0.000 2.345 137 S HA -0.137 4.337 4.470 0.007 0.000 0.220 137 S C 1.547 176.170 174.600 0.038 0.000 1.031 137 S CA 1.175 59.355 58.200 -0.034 0.000 0.996 137 S CB -0.605 62.584 63.200 -0.018 0.000 0.882 137 S HN 0.465 nan 8.310 nan 0.000 0.445 138 F N 2.720 122.650 119.950 -0.034 0.000 2.063 138 F HA -0.314 4.220 4.527 0.012 0.000 0.298 138 F C 2.381 178.179 175.800 -0.003 0.000 1.105 138 F CA 1.534 59.548 58.000 0.024 0.000 1.215 138 F CB -0.645 38.360 39.000 0.009 0.000 0.972 138 F HN 0.193 nan 8.300 nan 0.000 0.483 139 A N -0.184 122.753 122.820 0.195 0.000 1.877 139 A HA -0.241 4.083 4.320 0.007 0.000 0.216 139 A C 2.123 179.614 177.584 -0.156 0.000 1.186 139 A CA 1.847 53.895 52.037 0.018 0.000 0.620 139 A CB -0.933 18.058 19.000 -0.014 0.000 0.822 139 A HN 0.626 nan 8.150 nan 0.000 0.443 140 Q N -1.061 118.650 119.800 -0.148 0.000 2.167 140 Q HA -0.111 4.233 4.340 0.007 0.000 0.202 140 Q C 2.030 177.905 176.000 -0.208 0.000 0.970 140 Q CA 0.841 56.534 55.803 -0.183 0.000 0.855 140 Q CB -0.177 28.471 28.738 -0.150 0.000 0.911 140 Q HN 0.414 nan 8.270 nan 0.000 0.438 141 R N 0.615 120.976 120.500 -0.232 0.000 2.285 141 R HA 0.010 4.354 4.340 0.007 0.000 0.213 141 R C 0.884 177.009 176.300 -0.292 0.000 1.068 141 R CA 0.588 56.465 56.100 -0.370 0.000 1.004 141 R CB -0.035 29.939 30.300 -0.544 0.000 0.873 141 R HN 0.360 nan 8.270 nan 0.000 0.467 153 N N 0.725 119.455 118.700 0.050 0.000 2.707 153 N HA 0.398 5.142 4.740 0.007 0.000 0.249 153 N C -1.665 173.907 175.510 0.103 0.000 1.299 153 N CA -0.356 52.731 53.050 0.063 0.000 0.769 153 N CB 0.279 38.794 38.487 0.048 0.000 1.236 153 N HN 0.714 nan 8.380 nan 0.000 0.524 154 L N 1.528 122.826 121.223 0.125 0.000 2.305 154 L HA 0.622 4.966 4.340 0.007 0.000 0.281 154 L C 0.299 177.265 176.870 0.160 0.000 1.085 154 L CA -0.427 54.541 54.840 0.213 0.000 0.813 154 L CB 1.201 43.419 42.059 0.265 0.000 1.157 154 L HN 0.595 nan 8.230 nan 0.000 0.436 155 S N 3.445 119.217 115.700 0.120 0.000 2.537 155 S HA 0.693 5.167 4.470 0.007 0.000 0.271 155 S C -1.071 173.400 174.600 -0.215 0.000 1.148 155 S CA -0.876 57.301 58.200 -0.038 0.000 0.868 155 S CB 1.367 64.540 63.200 -0.045 0.000 1.115 155 S HN 0.410 nan 8.310 nan 0.000 0.461 156 I N 2.010 122.421 120.570 -0.265 0.000 2.441 156 I HA 0.632 4.806 4.170 0.007 0.000 0.295 156 I C -0.990 175.011 176.117 -0.193 0.000 0.994 156 I CA -1.150 59.949 61.300 -0.335 0.000 1.144 156 I CB 2.157 39.929 38.000 -0.380 0.000 1.314 156 I HN 0.523 nan 8.210 nan 0.000 0.445 157 V N 5.433 125.244 119.914 -0.171 0.000 2.443 157 V HA 0.370 4.494 4.120 0.007 0.000 0.293 157 V C -0.549 175.487 176.094 -0.096 0.000 1.021 157 V CA -0.797 61.434 62.300 -0.115 0.000 0.848 157 V CB 1.613 33.375 31.823 -0.102 0.000 0.998 157 V HN 0.633 nan 8.190 nan 0.000 0.424 158 N N 4.624 123.278 118.700 -0.077 0.000 2.421 158 N HA 0.423 5.167 4.740 0.007 0.000 0.285 158 N C -0.789 174.690 175.510 -0.051 0.000 1.027 158 N CA -0.610 52.403 53.050 -0.062 0.000 0.918 158 N CB 2.213 40.667 38.487 -0.055 0.000 1.152 158 N HN 0.385 nan 8.380 nan 0.000 0.485 159 L N 2.431 123.629 121.223 -0.043 0.000 2.369 159 L HA 0.218 4.562 4.340 0.007 0.000 0.279 159 L C 0.703 177.547 176.870 -0.044 0.000 1.108 159 L CA -0.005 54.812 54.840 -0.038 0.000 0.852 159 L CB -0.349 41.692 42.059 -0.029 0.000 1.169 159 L HN 0.569 nan 8.230 nan 0.000 0.452 160 C N 2.396 121.664 119.300 -0.053 0.000 2.522 160 C HA 0.542 5.006 4.460 0.007 0.000 0.301 160 C C 0.347 175.296 174.990 -0.069 0.000 2.987 160 C CA -0.488 58.486 59.018 -0.074 0.000 1.903 160 C CB 1.614 29.305 27.740 -0.081 0.000 2.744 160 C HN 0.772 nan 8.230 nan 0.000 0.376 161 D N -1.148 119.202 120.400 -0.084 0.000 2.616 161 D HA 0.453 5.097 4.640 0.007 0.000 0.238 161 D C 0.222 176.484 176.300 -0.065 0.000 1.354 161 D CA -0.187 53.776 54.000 -0.063 0.000 0.970 161 D CB 1.492 42.268 40.800 -0.040 0.000 1.369 161 D HN 0.549 nan 8.370 nan 0.000 0.585 162 A N 3.861 126.651 122.820 -0.048 0.000 2.125 162 A HA -0.095 4.229 4.320 0.007 0.000 0.219 162 A C 1.417 178.992 177.584 -0.015 0.000 1.156 162 A CA 0.953 52.970 52.037 -0.033 0.000 0.671 162 A CB -0.225 18.761 19.000 -0.024 0.000 0.794 162 A HN 0.557 nan 8.150 nan 0.000 0.459 163 M N 0.364 119.959 119.600 -0.008 0.000 2.549 163 M HA 0.082 4.566 4.480 0.007 0.000 0.273 163 M C 1.603 177.924 176.300 0.035 0.000 1.213 163 M CA 0.101 55.420 55.300 0.031 0.000 0.976 163 M CB -0.738 31.892 32.600 0.050 0.000 1.457 163 M HN 0.343 nan 8.290 nan 0.000 0.485 164 V N -1.576 118.322 119.914 -0.026 0.000 2.469 164 V HA -0.177 3.947 4.120 0.007 0.000 0.251 164 V C 1.230 177.359 176.094 0.059 0.000 1.064 164 V CA 1.801 64.060 62.300 -0.068 0.000 1.066 164 V CB -0.634 30.982 31.823 -0.345 0.000 0.667 164 V HN 0.282 nan 8.190 nan 0.000 0.461 165 D N -0.358 120.083 120.400 0.069 0.000 2.349 165 D HA 0.152 4.796 4.640 0.007 0.000 0.214 165 D C 0.771 177.135 176.300 0.108 0.000 1.063 165 D CA 0.359 54.437 54.000 0.129 0.000 0.847 165 D CB 0.467 41.329 40.800 0.104 0.000 0.933 165 D HN 0.622 nan 8.370 nan 0.000 0.513 166 Q N 1.048 120.910 119.800 0.103 0.000 2.928 166 Q HA 0.203 4.547 4.340 0.007 0.000 0.353 166 Q C -2.283 173.798 176.000 0.135 0.000 0.870 166 Q CA -1.186 54.683 55.803 0.110 0.000 0.963 166 Q CB 2.033 30.832 28.738 0.102 0.000 1.419 166 Q HN 0.094 nan 8.270 nan 0.000 0.396 170 A N 2.890 125.814 122.820 0.173 0.000 2.952 170 A HA -0.182 4.142 4.320 0.007 0.000 0.252 170 A C -0.408 177.122 177.584 -0.091 0.000 1.323 170 A CA 1.537 53.592 52.037 0.030 0.000 0.957 170 A CB -2.608 16.365 19.000 -0.045 0.000 1.130 170 A HN 0.994 nan 8.150 nan 0.000 0.799 171 F N 0.589 120.556 119.950 0.027 0.000 2.975 171 F HA 0.341 4.874 4.527 0.010 0.000 0.311 171 F C 1.701 177.544 175.800 0.071 0.000 1.239 171 F CA 0.731 58.744 58.000 0.020 0.000 1.282 171 F CB 0.374 39.399 39.000 0.042 0.000 1.071 171 F HN 0.198 nan 8.300 nan 0.000 0.516 172 S N 0.296 116.072 115.700 0.126 0.000 2.353 172 S HA -0.167 4.307 4.470 0.007 0.000 0.222 172 S C 2.267 176.911 174.600 0.074 0.000 1.035 172 S CA 1.398 59.652 58.200 0.091 0.000 1.025 172 S CB -0.184 63.039 63.200 0.039 0.000 0.902 172 S HN 0.464 nan 8.310 nan 0.000 0.440 173 L N -0.285 120.960 121.223 0.037 0.000 2.017 173 L HA -0.149 4.195 4.340 0.007 0.000 0.208 173 L C 2.334 179.234 176.870 0.049 0.000 1.073 173 L CA 1.802 56.652 54.840 0.015 0.000 0.745 173 L CB -0.640 41.401 42.059 -0.029 0.000 0.894 173 L HN 0.397 nan 8.230 nan 0.000 0.432 174 Y N 0.993 121.281 120.300 -0.020 0.000 2.081 174 Y HA -0.359 4.194 4.550 0.004 0.000 0.280 174 Y C 2.527 178.486 175.900 0.098 0.000 1.163 174 Y CA 2.195 60.326 58.100 0.051 0.000 1.135 174 Y CB -0.579 37.974 38.460 0.155 0.000 0.970 174 Y HN 0.227 nan 8.280 nan 0.000 0.498 175 N N -0.299 118.441 118.700 0.067 0.000 2.223 175 N HA -0.211 4.533 4.740 0.007 0.000 0.185 175 N C 1.779 177.290 175.510 0.002 0.000 1.016 175 N CA 1.506 54.560 53.050 0.007 0.000 0.863 175 N CB -0.165 38.425 38.487 0.172 0.000 0.983 175 N HN 0.487 nan 8.380 nan 0.000 0.429 176 M N -0.120 119.483 119.600 0.004 0.000 2.132 176 M HA -0.035 4.449 4.480 0.007 0.000 0.263 176 M C 2.363 178.648 176.300 -0.026 0.000 1.065 176 M CA 1.477 56.780 55.300 0.005 0.000 1.122 176 M CB -0.407 32.189 32.600 -0.007 0.000 1.365 176 M HN 0.167 nan 8.290 nan 0.000 0.411 177 G N 0.632 109.381 108.800 -0.086 0.000 2.446 177 G HA2 -0.202 3.763 3.960 0.007 0.000 0.217 177 G HA3 -0.202 3.763 3.960 0.007 0.000 0.217 177 G C 1.656 176.470 174.900 -0.144 0.000 1.168 177 G CA 0.780 45.816 45.100 -0.106 0.000 0.771 177 G HN 0.222 nan 8.290 nan 0.000 0.551 178 K N 0.099 120.335 120.400 -0.274 0.000 2.097 178 K HA -0.063 4.261 4.320 0.007 0.000 0.206 178 K C 2.097 178.598 176.600 -0.165 0.000 1.049 178 K CA 0.817 56.941 56.287 -0.272 0.000 0.933 178 K CB -0.603 31.639 32.500 -0.429 0.000 0.717 178 K HN 0.391 nan 8.250 nan 0.000 0.442 179 H N 0.363 119.357 119.070 -0.126 0.000 2.357 179 H HA 0.008 4.571 4.556 0.011 0.000 0.301 179 H C 1.863 177.151 175.328 -0.067 0.000 1.082 179 H CA 1.449 57.451 56.048 -0.077 0.000 1.342 179 H CB 0.209 29.936 29.762 -0.057 0.000 1.389 179 H HN 0.181 nan 8.280 nan 0.000 0.511 180 A N 0.921 123.770 122.820 0.048 0.000 1.933 180 A HA -0.148 4.176 4.320 0.007 0.000 0.218 180 A C 2.471 180.045 177.584 -0.016 0.000 1.175 180 A CA 1.185 53.223 52.037 0.001 0.000 0.628 180 A CB -0.723 18.261 19.000 -0.027 0.000 0.814 180 A HN 0.298 nan 8.150 nan 0.000 0.444 181 L N -0.061 121.139 121.223 -0.038 0.000 2.046 181 L HA -0.119 4.225 4.340 0.007 0.000 0.208 181 L C 2.469 179.315 176.870 -0.041 0.000 1.077 181 L CA 1.730 56.546 54.840 -0.041 0.000 0.747 181 L CB -0.596 41.422 42.059 -0.068 0.000 0.896 181 L HN 0.188 nan 8.230 nan 0.000 0.432 182 V N -0.277 119.601 119.914 -0.059 0.000 2.295 182 V HA -0.237 3.887 4.120 0.007 0.000 0.246 182 V C 2.597 178.682 176.094 -0.015 0.000 1.049 182 V CA 1.808 64.076 62.300 -0.054 0.000 1.024 182 V CB -1.603 30.163 31.823 -0.095 0.000 0.648 182 V HN 0.606 nan 8.190 nan 0.000 0.447 183 G N -0.247 108.556 108.800 0.006 0.000 2.422 183 G HA2 -0.256 3.708 3.960 0.007 0.000 0.218 183 G HA3 -0.256 3.708 3.960 0.007 0.000 0.218 183 G C 1.581 176.486 174.900 0.008 0.000 1.146 183 G CA 1.223 46.329 45.100 0.010 0.000 0.769 183 G HN 0.460 nan 8.290 nan 0.000 0.547 184 L N 0.787 122.016 121.223 0.010 0.000 2.044 184 L HA 0.071 4.415 4.340 0.007 0.000 0.205 184 L C 2.867 179.754 176.870 0.027 0.000 1.075 184 L CA 2.531 57.394 54.840 0.038 0.000 0.747 184 L CB -1.052 41.044 42.059 0.062 0.000 0.903 184 L HN 0.157 nan 8.230 nan 0.000 0.435 185 T N -0.239 114.317 114.554 0.002 0.000 2.653 185 T HA -0.276 4.078 4.350 0.007 0.000 0.268 185 T C 1.812 176.508 174.700 -0.007 0.000 1.035 185 T CA 2.196 64.289 62.100 -0.012 0.000 1.154 185 T CB -0.264 68.587 68.868 -0.027 0.000 0.862 185 T HN 0.528 nan 8.240 nan 0.000 0.441 186 Q N 0.333 120.132 119.800 -0.001 0.000 2.062 186 Q HA 0.011 4.355 4.340 0.007 0.000 0.196 186 Q C 2.833 178.838 176.000 0.009 0.000 0.967 186 Q CA 1.262 57.065 55.803 -0.000 0.000 0.832 186 Q CB -0.128 28.611 28.738 0.001 0.000 0.899 186 Q HN 0.416 nan 8.270 nan 0.000 0.442 187 S N 1.274 116.986 115.700 0.020 0.000 2.356 187 S HA -0.162 4.312 4.470 0.007 0.000 0.223 187 S C 2.127 176.757 174.600 0.050 0.000 1.032 187 S CA 1.108 59.329 58.200 0.034 0.000 1.005 187 S CB -0.324 62.901 63.200 0.042 0.000 0.867 187 S HN 0.479 nan 8.310 nan 0.000 0.449 188 A N 1.889 124.743 122.820 0.056 0.000 1.877 188 A HA 0.118 4.442 4.320 0.007 0.000 0.216 188 A C 2.414 180.022 177.584 0.041 0.000 1.186 188 A CA 1.737 53.810 52.037 0.060 0.000 0.620 188 A CB -1.318 17.711 19.000 0.048 0.000 0.822 188 A HN 0.514 nan 8.150 nan 0.000 0.443 189 A N -0.432 122.396 122.820 0.014 0.000 1.915 189 A HA -0.222 4.102 4.320 0.007 0.000 0.220 189 A C 2.262 179.846 177.584 -0.001 0.000 1.198 189 A CA 1.939 53.974 52.037 -0.004 0.000 0.647 189 A CB -0.736 18.251 19.000 -0.020 0.000 0.825 189 A HN 0.587 nan 8.150 nan 0.000 0.456 190 L N -1.243 119.983 121.223 0.005 0.000 2.044 190 L HA -0.120 4.224 4.340 0.007 0.000 0.205 190 L C 2.611 179.488 176.870 0.011 0.000 1.075 190 L CA 2.022 56.861 54.840 -0.001 0.000 0.747 190 L CB -0.230 41.832 42.059 0.004 0.000 0.903 190 L HN 0.620 nan 8.230 nan 0.000 0.435 191 E N -0.446 119.781 120.200 0.044 0.000 2.158 191 E HA -0.153 4.201 4.350 0.007 0.000 0.191 191 E C 2.016 178.691 176.600 0.125 0.000 0.982 191 E CA 0.756 57.202 56.400 0.077 0.000 0.823 191 E CB 0.088 29.852 29.700 0.107 0.000 0.766 191 E HN 0.509 nan 8.360 nan 0.000 0.468 192 L N -0.041 121.267 121.223 0.141 0.000 2.567 192 L HA 0.204 4.548 4.340 0.007 0.000 0.225 192 L C 2.276 179.226 176.870 0.134 0.000 1.119 192 L CA 0.238 55.229 54.840 0.253 0.000 0.871 192 L CB 0.046 42.232 42.059 0.212 0.000 1.036 192 L HN 0.125 nan 8.230 nan 0.000 0.459 193 A N 1.293 124.125 122.820 0.020 0.000 1.933 193 A HA -0.090 4.234 4.320 0.007 0.000 0.218 193 A C -0.084 177.445 177.584 -0.092 0.000 1.175 193 A CA 1.336 53.353 52.037 -0.033 0.000 0.628 193 A CB -1.510 17.453 19.000 -0.062 0.000 0.814 193 A HN 0.284 nan 8.150 nan 0.000 0.444 194 P HA -0.106 nan 4.420 nan 0.000 0.225 194 P C 0.301 177.362 177.300 -0.398 0.000 1.148 194 P CA 0.889 63.786 63.100 -0.338 0.000 0.779 194 P CB -0.194 31.208 31.700 -0.496 0.000 0.780 195 Y N -1.609 118.702 120.300 0.019 0.000 2.466 195 Y HA 0.330 4.883 4.550 0.005 0.000 0.272 195 Y C 1.838 177.759 175.900 0.035 0.000 1.169 195 Y CA 0.158 58.275 58.100 0.028 0.000 1.285 195 Y CB -0.504 37.979 38.460 0.038 0.000 1.078 195 Y HN -0.038 nan 8.280 nan 0.000 0.523 196 G N 1.330 110.188 108.800 0.096 0.000 2.153 196 G HA2 -0.316 3.648 3.960 0.007 0.000 0.252 196 G HA3 -0.316 3.648 3.960 0.007 0.000 0.252 196 G C -0.051 174.912 174.900 0.104 0.000 0.994 196 G CA 0.128 45.273 45.100 0.076 0.000 0.698 196 G HN 0.396 nan 8.290 nan 0.000 0.521 197 I N 0.989 121.644 120.570 0.142 0.000 2.297 197 I HA 0.348 4.522 4.170 0.007 0.000 0.291 197 I C 0.893 177.051 176.117 0.068 0.000 1.033 197 I CA -0.698 60.694 61.300 0.153 0.000 1.253 197 I CB 0.828 38.975 38.000 0.245 0.000 1.396 197 I HN 0.017 nan 8.210 nan 0.000 0.476 198 R N 5.160 125.676 120.500 0.026 0.000 2.357 198 R HA 0.592 4.936 4.340 0.007 0.000 0.296 198 R C -0.955 175.316 176.300 -0.049 0.000 1.052 198 R CA -0.639 55.446 56.100 -0.024 0.000 0.988 198 R CB 1.669 31.943 30.300 -0.044 0.000 1.025 198 R HN 0.349 nan 8.270 nan 0.000 0.469 199 V N 3.950 123.833 119.914 -0.052 0.000 2.407 199 V HA 0.371 4.495 4.120 0.007 0.000 0.291 199 V C -0.311 175.747 176.094 -0.060 0.000 1.018 199 V CA -0.816 61.444 62.300 -0.067 0.000 0.842 199 V CB 1.356 33.151 31.823 -0.047 0.000 0.996 199 V HN 0.802 nan 8.190 nan 0.000 0.426 200 N N 2.228 120.887 118.700 -0.068 0.000 2.831 200 N HA 0.751 5.495 4.740 0.007 0.000 0.276 200 N C -0.400 175.080 175.510 -0.049 0.000 1.416 200 N CA -0.406 52.613 53.050 -0.051 0.000 0.799 200 N CB 2.796 41.254 38.487 -0.049 0.000 1.554 200 N HN 0.786 nan 8.380 nan 0.000 0.541 201 G N -0.466 108.314 108.800 -0.033 0.000 2.612 201 G HA2 0.581 4.545 3.960 0.007 0.000 0.298 201 G HA3 0.581 4.545 3.960 0.007 0.000 0.298 201 G C -1.422 173.467 174.900 -0.019 0.000 1.336 201 G CA -0.294 44.786 45.100 -0.034 0.000 0.953 201 G HN 0.246 nan 8.290 nan 0.000 0.482 202 V N 0.652 120.551 119.914 -0.025 0.000 2.448 202 V HA 0.706 4.830 4.120 0.007 0.000 0.295 202 V C 0.140 176.216 176.094 -0.030 0.000 1.025 202 V CA -0.656 61.635 62.300 -0.016 0.000 0.859 202 V CB 1.570 33.386 31.823 -0.012 0.000 0.988 202 V HN 1.152 nan 8.190 nan 0.000 0.431 203 A N 7.466 130.268 122.820 -0.029 0.000 2.508 203 A HA 0.802 5.126 4.320 0.007 0.000 0.336 203 A C -2.804 174.754 177.584 -0.043 0.000 1.360 203 A CA -1.634 50.379 52.037 -0.041 0.000 0.841 203 A CB 0.610 19.585 19.000 -0.043 0.000 1.136 203 A HN 0.585 nan 8.150 nan 0.000 0.489 204 P HA 0.241 nan 4.420 nan 0.000 0.271 204 P C 1.024 178.279 177.300 -0.076 0.000 1.216 204 P CA 0.284 63.344 63.100 -0.067 0.000 0.776 204 P CB 1.409 33.056 31.700 -0.089 0.000 0.881 205 G N 2.192 110.951 108.800 -0.068 0.000 2.535 205 G HA2 0.175 4.139 3.960 0.007 0.000 0.210 205 G HA3 0.175 4.139 3.960 0.007 0.000 0.210 205 G C -0.231 174.584 174.900 -0.141 0.000 1.593 205 G CA 0.170 45.228 45.100 -0.069 0.000 0.948 205 G HN 0.515 nan 8.290 nan 0.000 0.476 206 V N -1.156 118.682 119.914 -0.127 0.000 2.370 206 V HA 0.710 4.834 4.120 0.007 0.000 0.279 206 V C 0.129 176.142 176.094 -0.134 0.000 1.029 206 V CA -0.329 61.852 62.300 -0.199 0.000 0.870 206 V CB 0.847 32.555 31.823 -0.193 0.000 0.984 206 V HN 0.468 nan 8.190 nan 0.000 0.451 207 S N 4.214 119.816 115.700 -0.163 0.000 3.124 207 S HA 0.624 5.098 4.470 0.007 0.000 0.234 207 S C 0.152 174.680 174.600 -0.120 0.000 1.045 207 S CA -0.890 57.240 58.200 -0.117 0.000 1.200 207 S CB 0.579 63.712 63.200 -0.111 0.000 1.186 207 S HN 0.793 nan 8.310 nan 0.000 0.617 208 L N 2.997 124.159 121.223 -0.102 0.000 2.660 208 L HA 0.067 4.411 4.340 0.007 0.000 0.272 208 L C -0.397 176.395 176.870 -0.130 0.000 1.194 208 L CA -0.354 54.431 54.840 -0.091 0.000 0.945 208 L CB -0.093 41.923 42.059 -0.071 0.000 1.212 208 L HN 0.433 nan 8.230 nan 0.000 0.490 209 L N 5.870 127.025 121.223 -0.113 0.000 2.395 209 L HA 0.334 4.678 4.340 0.007 0.000 0.269 209 L C -1.699 175.117 176.870 -0.090 0.000 1.133 209 L CA -1.724 53.033 54.840 -0.138 0.000 0.812 209 L CB -0.096 41.906 42.059 -0.094 0.000 1.125 209 L HN 0.347 nan 8.230 nan 0.000 0.452 210 P HA -0.080 nan 4.420 nan 0.000 0.261 210 P C 1.198 178.505 177.300 0.012 0.000 1.165 210 P CA 0.076 63.171 63.100 -0.009 0.000 0.759 210 P CB 0.365 32.106 31.700 0.068 0.000 0.772 211 V N 1.727 121.651 119.914 0.017 0.000 2.568 211 V HA -0.265 3.859 4.120 0.007 0.000 0.253 211 V C 1.852 177.965 176.094 0.030 0.000 1.072 211 V CA 2.031 64.342 62.300 0.018 0.000 1.084 211 V CB -1.869 29.964 31.823 0.016 0.000 0.676 211 V HN 0.528 nan 8.190 nan 0.000 0.469 212 A N 0.295 123.142 122.820 0.045 0.000 1.929 212 A HA 0.138 4.462 4.320 0.007 0.000 0.216 212 A C 1.604 179.222 177.584 0.057 0.000 1.176 212 A CA 1.079 53.146 52.037 0.050 0.000 0.628 212 A CB -0.396 18.641 19.000 0.061 0.000 0.816 212 A HN 0.656 nan 8.150 nan 0.000 0.444 213 M N 1.333 120.974 119.600 0.068 0.000 2.261 213 M HA 0.225 4.709 4.480 0.007 0.000 0.350 213 M C 0.704 177.045 176.300 0.068 0.000 1.343 213 M CA 0.273 55.621 55.300 0.082 0.000 1.003 213 M CB 0.133 32.785 32.600 0.088 0.000 1.848 213 M HN 0.330 nan 8.290 nan 0.000 0.456 214 G N 3.335 112.178 108.800 0.072 0.000 2.614 214 G HA2 0.007 3.971 3.960 0.007 0.000 0.239 214 G HA3 0.007 3.971 3.960 0.007 0.000 0.239 214 G C 0.255 175.193 174.900 0.063 0.000 1.240 214 G CA -0.434 44.701 45.100 0.059 0.000 0.842 214 G HN 0.946 nan 8.290 nan 0.000 0.584 215 E N -0.504 119.725 120.200 0.049 0.000 2.204 215 E HA -0.091 4.263 4.350 0.007 0.000 0.194 215 E C 2.171 178.803 176.600 0.054 0.000 0.989 215 E CA 0.824 57.252 56.400 0.047 0.000 0.824 215 E CB 0.090 29.810 29.700 0.033 0.000 0.756 215 E HN 0.543 nan 8.360 nan 0.000 0.477 216 E N 0.298 120.527 120.200 0.050 0.000 2.107 216 E HA -0.156 4.198 4.350 0.007 0.000 0.191 216 E C 1.646 178.282 176.600 0.059 0.000 0.982 216 E CA 0.823 57.249 56.400 0.043 0.000 0.809 216 E CB 0.112 29.830 29.700 0.031 0.000 0.756 216 E HN 0.222 nan 8.360 nan 0.000 0.459 217 E N 0.571 120.824 120.200 0.087 0.000 2.072 217 E HA -0.101 4.253 4.350 0.007 0.000 0.191 217 E C 2.039 178.780 176.600 0.235 0.000 0.985 217 E CA 1.083 57.568 56.400 0.140 0.000 0.801 217 E CB 0.049 29.847 29.700 0.163 0.000 0.750 217 E HN 0.115 nan 8.360 nan 0.000 0.452 218 K N 0.385 120.895 120.400 0.184 0.000 2.026 218 K HA -0.159 4.165 4.320 0.007 0.000 0.208 218 K C 1.661 178.363 176.600 0.171 0.000 1.048 218 K CA 1.486 57.882 56.287 0.182 0.000 0.929 218 K CB -0.089 32.467 32.500 0.094 0.000 0.713 218 K HN 0.092 nan 8.250 nan 0.000 0.439 219 D N 0.728 121.191 120.400 0.105 0.000 2.117 219 D HA -0.125 4.519 4.640 0.007 0.000 0.197 219 D C 1.672 178.006 176.300 0.057 0.000 0.987 219 D CA 1.197 55.239 54.000 0.070 0.000 0.829 219 D CB 0.002 40.825 40.800 0.040 0.000 0.961 219 D HN 0.122 nan 8.370 nan 0.000 0.460 220 K N -0.631 119.787 120.400 0.031 0.000 2.103 220 K HA -0.156 4.168 4.320 0.007 0.000 0.207 220 K C 2.125 178.658 176.600 -0.112 0.000 1.048 220 K CA 1.014 57.258 56.287 -0.073 0.000 0.930 220 K CB -0.144 32.268 32.500 -0.147 0.000 0.716 220 K HN 0.247 nan 8.250 nan 0.000 0.444 221 W N 0.746 122.042 121.300 -0.006 0.000 2.418 221 W HA -0.025 4.640 4.660 0.008 0.000 0.292 221 W C 2.269 178.777 176.519 -0.018 0.000 1.213 221 W CA 0.578 57.914 57.345 -0.014 0.000 1.283 221 W CB -0.005 29.445 29.460 -0.017 0.000 1.119 221 W HN -0.019 nan 8.180 nan 0.000 0.542 222 R N 0.230 120.853 120.500 0.205 0.000 2.073 222 R HA -0.119 4.225 4.340 0.007 0.000 0.234 222 R C 2.125 178.463 176.300 0.064 0.000 1.134 222 R CA 1.577 57.745 56.100 0.112 0.000 0.952 222 R CB -0.487 29.860 30.300 0.077 0.000 0.850 222 R HN 0.128 nan 8.270 nan 0.000 0.433 223 R N 0.678 121.200 120.500 0.035 0.000 2.159 223 R HA -0.134 4.210 4.340 0.007 0.000 0.237 223 R C 1.987 178.282 176.300 -0.008 0.000 1.131 223 R CA 1.345 57.447 56.100 0.003 0.000 0.982 223 R CB -0.086 30.203 30.300 -0.018 0.000 0.868 223 R HN 0.208 nan 8.270 nan 0.000 0.453 224 K N 0.263 120.661 120.400 -0.002 0.000 2.211 224 K HA -0.009 4.315 4.320 0.007 0.000 0.203 224 K C 0.365 176.972 176.600 0.011 0.000 1.050 224 K CA 0.553 56.830 56.287 -0.015 0.000 0.945 224 K CB 0.188 32.677 32.500 -0.018 0.000 0.732 224 K HN -0.039 nan 8.250 nan 0.000 0.451 225 V N 3.340 123.277 119.914 0.038 0.000 2.446 225 V HA 0.002 4.126 4.120 0.007 0.000 0.276 225 V C -1.673 174.426 176.094 0.009 0.000 1.030 225 V CA -1.004 61.315 62.300 0.032 0.000 1.033 225 V CB 0.780 32.627 31.823 0.040 0.000 0.993 225 V HN 0.056 nan 8.190 nan 0.000 0.477 226 P HA -0.080 nan 4.420 nan 0.000 0.215 226 P C 0.591 177.889 177.300 -0.003 0.000 1.157 226 P CA 0.526 63.622 63.100 -0.007 0.000 0.863 226 P CB 0.195 31.889 31.700 -0.009 0.000 0.787 227 L N -0.131 121.091 121.223 -0.001 0.000 2.375 227 L HA 0.449 4.793 4.340 0.007 0.000 0.276 227 L C 1.100 177.969 176.870 -0.001 0.000 1.162 227 L CA 0.469 55.307 54.840 -0.003 0.000 0.991 227 L CB -1.192 40.863 42.059 -0.005 0.000 1.315 227 L HN 0.319 nan 8.230 nan 0.000 0.431 228 G N 2.819 111.619 108.800 -0.001 0.000 2.195 228 G HA2 -0.332 3.632 3.960 0.007 0.000 0.246 228 G HA3 -0.332 3.632 3.960 0.007 0.000 0.246 228 G C 0.701 175.604 174.900 0.004 0.000 0.984 228 G CA 0.013 45.113 45.100 0.000 0.000 0.633 228 G HN 0.571 nan 8.290 nan 0.000 0.525 229 R N -1.005 119.500 120.500 0.008 0.000 3.416 229 R HA -0.194 4.150 4.340 0.007 0.000 0.263 229 R C 0.711 177.023 176.300 0.020 0.000 1.053 229 R CA 2.003 58.111 56.100 0.013 0.000 0.705 229 R CB -1.613 28.692 30.300 0.008 0.000 1.124 229 R HN 1.182 nan 8.270 nan 0.000 0.444 230 R N -1.172 119.340 120.500 0.020 0.000 2.781 230 R HA 0.459 4.803 4.340 0.007 0.000 0.269 230 R C -0.717 175.593 176.300 0.016 0.000 1.025 230 R CA -1.306 54.805 56.100 0.018 0.000 0.914 230 R CB 0.997 31.302 30.300 0.008 0.000 1.236 230 R HN 0.088 nan 8.270 nan 0.000 0.465 231 E N 1.438 121.643 120.200 0.008 0.000 2.318 231 E HA 0.416 4.770 4.350 0.007 0.000 0.265 231 E C -0.513 176.075 176.600 -0.019 0.000 1.069 231 E CA -0.684 55.710 56.400 -0.011 0.000 0.893 231 E CB 1.178 30.862 29.700 -0.028 0.000 1.076 231 E HN 0.652 nan 8.360 nan 0.000 0.414 232 A N 2.056 124.858 122.820 -0.030 0.000 2.477 232 A HA 0.238 4.562 4.320 0.007 0.000 0.246 232 A C 0.584 178.148 177.584 -0.032 0.000 1.078 232 A CA 0.046 52.065 52.037 -0.030 0.000 0.770 232 A CB -0.184 18.794 19.000 -0.036 0.000 1.011 232 A HN 0.719 nan 8.150 nan 0.000 0.494 233 S N 1.846 117.531 115.700 -0.024 0.000 2.589 233 S HA 0.369 4.843 4.470 0.007 0.000 0.265 233 S C 1.310 175.894 174.600 -0.027 0.000 1.342 233 S CA -0.133 58.053 58.200 -0.023 0.000 1.005 233 S CB 0.947 64.137 63.200 -0.016 0.000 0.909 233 S HN 1.593 nan 8.310 nan 0.000 0.555 234 A N 0.445 123.250 122.820 -0.026 0.000 1.972 234 A HA -0.086 4.238 4.320 0.007 0.000 0.219 234 A C 2.134 179.707 177.584 -0.018 0.000 1.169 234 A CA 1.474 53.496 52.037 -0.026 0.000 0.635 234 A CB -0.965 18.020 19.000 -0.024 0.000 0.810 234 A HN 0.990 nan 8.150 nan 0.000 0.446 235 E N -0.203 119.990 120.200 -0.012 0.000 2.077 235 E HA -0.262 4.092 4.350 0.007 0.000 0.193 235 E C 2.135 178.731 176.600 -0.006 0.000 0.989 235 E CA 1.519 57.916 56.400 -0.006 0.000 0.800 235 E CB -0.143 29.555 29.700 -0.003 0.000 0.746 235 E HN 0.782 nan 8.360 nan 0.000 0.452 236 Q N -0.145 119.649 119.800 -0.011 0.000 2.124 236 Q HA -0.156 4.188 4.340 0.007 0.000 0.202 236 Q C 2.225 178.218 176.000 -0.012 0.000 0.977 236 Q CA 1.003 56.799 55.803 -0.012 0.000 0.850 236 Q CB 0.041 28.769 28.738 -0.016 0.000 0.901 236 Q HN 0.346 nan 8.270 nan 0.000 0.429 237 I N 0.614 121.174 120.570 -0.017 0.000 2.202 237 I HA -0.217 3.957 4.170 0.007 0.000 0.242 237 I C 2.371 178.483 176.117 -0.008 0.000 1.091 237 I CA 1.343 62.632 61.300 -0.018 0.000 1.368 237 I CB -1.633 36.349 38.000 -0.030 0.000 1.058 237 I HN 0.122 nan 8.210 nan 0.000 0.410 238 A N 0.718 123.533 122.820 -0.008 0.000 1.908 238 A HA -0.250 4.074 4.320 0.007 0.000 0.218 238 A C 2.022 179.613 177.584 0.011 0.000 1.181 238 A CA 2.081 54.115 52.037 -0.004 0.000 0.627 238 A CB -0.744 18.254 19.000 -0.004 0.000 0.818 238 A HN 0.373 nan 8.150 nan 0.000 0.445 239 D N 0.028 120.439 120.400 0.018 0.000 2.133 239 D HA -0.180 4.464 4.640 0.007 0.000 0.192 239 D C 2.221 178.564 176.300 0.072 0.000 1.001 239 D CA 1.838 55.859 54.000 0.036 0.000 0.844 239 D CB -0.458 40.352 40.800 0.018 0.000 0.944 239 D HN 0.456 nan 8.370 nan 0.000 0.447 240 A N 0.428 123.285 122.820 0.062 0.000 1.930 240 A HA -0.119 4.205 4.320 0.007 0.000 0.217 240 A C 2.585 180.246 177.584 0.128 0.000 1.175 240 A CA 1.223 53.328 52.037 0.114 0.000 0.627 240 A CB -0.648 18.392 19.000 0.067 0.000 0.815 240 A HN 0.157 nan 8.150 nan 0.000 0.443 241 V N 0.534 120.478 119.914 0.049 0.000 2.295 241 V HA -0.263 3.861 4.120 0.007 0.000 0.246 241 V C 2.426 178.516 176.094 -0.006 0.000 1.049 241 V CA 1.828 64.129 62.300 0.001 0.000 1.024 241 V CB -0.727 31.076 31.823 -0.034 0.000 0.648 241 V HN 0.499 nan 8.190 nan 0.000 0.447 242 I N -0.269 120.313 120.570 0.021 0.000 2.194 242 I HA -0.257 3.917 4.170 0.007 0.000 0.246 242 I C 2.328 178.493 176.117 0.080 0.000 1.093 242 I CA 1.738 63.059 61.300 0.034 0.000 1.355 242 I CB -1.332 36.703 38.000 0.058 0.000 1.046 242 I HN 0.393 nan 8.210 nan 0.000 0.413 243 F N 1.520 121.468 119.950 -0.004 0.000 2.095 243 F HA -0.214 4.310 4.527 -0.006 0.000 0.298 243 F C 2.366 178.171 175.800 0.007 0.000 1.104 243 F CA 1.660 59.664 58.000 0.005 0.000 1.232 243 F CB -0.605 38.397 39.000 0.002 0.000 0.987 243 F HN -0.045 nan 8.300 nan 0.000 0.475 244 L N 0.141 121.225 121.223 -0.231 0.000 2.131 244 L HA -0.159 4.185 4.340 0.007 0.000 0.210 244 L C 2.417 179.143 176.870 -0.240 0.000 1.092 244 L CA 1.257 55.908 54.840 -0.315 0.000 0.759 244 L CB -0.709 41.282 42.059 -0.114 0.000 0.903 244 L HN 0.300 nan 8.230 nan 0.000 0.435 245 V N -3.923 115.900 119.914 -0.151 0.000 3.129 245 V HA 0.040 4.164 4.120 0.007 0.000 0.259 245 V C 1.472 177.545 176.094 -0.035 0.000 1.116 245 V CA 0.378 62.624 62.300 -0.089 0.000 1.127 245 V CB -0.643 31.114 31.823 -0.110 0.000 0.742 245 V HN 0.403 nan 8.190 nan 0.000 0.474 246 S N 0.890 116.542 115.700 -0.082 0.000 2.634 246 S HA 0.508 4.982 4.470 0.007 0.000 0.261 246 S C 1.405 175.966 174.600 -0.066 0.000 1.271 246 S CA 0.199 58.380 58.200 -0.032 0.000 0.985 246 S CB 0.912 64.110 63.200 -0.004 0.000 0.968 246 S HN 0.615 nan 8.310 nan 0.000 0.568 247 G N -0.023 108.767 108.800 -0.017 0.000 2.679 247 G HA2 0.012 3.976 3.960 0.007 0.000 0.212 247 G HA3 0.012 3.976 3.960 0.007 0.000 0.212 247 G C 1.024 175.917 174.900 -0.012 0.000 1.137 247 G CA 0.269 45.363 45.100 -0.011 0.000 0.787 247 G HN 0.680 nan 8.290 nan 0.000 0.534 248 S N 0.098 115.787 115.700 -0.018 0.000 2.603 248 S HA 0.297 4.771 4.470 0.007 0.000 0.220 248 S C 1.769 176.325 174.600 -0.073 0.000 0.967 248 S CA 0.508 58.742 58.200 0.057 0.000 0.920 248 S CB 0.318 63.669 63.200 0.252 0.000 0.773 248 S HN 0.510 nan 8.310 nan 0.000 0.529 249 A N 0.403 123.053 122.820 -0.284 0.000 2.589 249 A HA 0.285 4.609 4.320 0.007 0.000 0.283 249 A C 1.493 179.001 177.584 -0.126 0.000 1.187 249 A CA -0.387 51.437 52.037 -0.356 0.000 0.957 249 A CB 0.084 18.620 19.000 -0.773 0.000 1.175 249 A HN 0.244 nan 8.150 nan 0.000 0.532 250 Q N -1.215 118.565 119.800 -0.034 0.000 2.234 250 Q HA -0.212 4.132 4.340 0.007 0.000 0.206 250 Q C 1.080 177.127 176.000 0.078 0.000 0.980 250 Q CA 1.569 57.384 55.803 0.021 0.000 0.869 250 Q CB -0.184 28.583 28.738 0.048 0.000 0.912 250 Q HN 0.856 nan 8.270 nan 0.000 0.436 251 Y N 0.159 120.442 120.300 -0.029 0.000 2.478 251 Y HA 0.192 4.741 4.550 -0.001 0.000 0.261 251 Y C 0.618 176.510 175.900 -0.013 0.000 1.127 251 Y CA -0.310 57.783 58.100 -0.012 0.000 1.288 251 Y CB 0.612 39.074 38.460 0.002 0.000 1.084 251 Y HN -0.090 nan 8.280 nan 0.000 0.530 252 I N 1.045 121.631 120.570 0.027 0.000 2.396 252 I HA 0.154 4.328 4.170 0.007 0.000 0.289 252 I C 0.192 176.263 176.117 -0.078 0.000 1.056 252 I CA 0.447 61.737 61.300 -0.017 0.000 1.365 252 I CB 0.755 38.749 38.000 -0.009 0.000 1.407 252 I HN -0.057 nan 8.210 nan 0.000 0.509 253 T N 3.757 118.259 114.554 -0.087 0.000 3.012 253 T HA 0.507 4.861 4.350 0.007 0.000 0.330 253 T C 0.253 174.918 174.700 -0.058 0.000 1.321 253 T CA 0.197 62.250 62.100 -0.079 0.000 1.067 253 T CB 1.332 70.142 68.868 -0.098 0.000 1.235 253 T HN 0.953 nan 8.240 nan 0.000 0.479 254 G N 2.495 111.270 108.800 -0.042 0.000 2.160 254 G HA2 -0.197 3.767 3.960 0.007 0.000 0.251 254 G HA3 -0.197 3.767 3.960 0.007 0.000 0.251 254 G C 0.073 174.963 174.900 -0.017 0.000 1.008 254 G CA 0.435 45.519 45.100 -0.028 0.000 0.724 254 G HN 0.946 nan 8.290 nan 0.000 0.514 255 S N -0.510 115.183 115.700 -0.012 0.000 2.489 255 S HA 0.728 5.202 4.470 0.007 0.000 0.291 255 S C 0.169 174.772 174.600 0.004 0.000 1.151 255 S CA -0.450 57.754 58.200 0.006 0.000 1.082 255 S CB 1.514 64.733 63.200 0.031 0.000 1.019 255 S HN 0.373 nan 8.310 nan 0.000 0.492 256 I N 3.399 123.971 120.570 0.004 0.000 2.382 256 I HA 0.370 4.544 4.170 0.007 0.000 0.285 256 I C -0.704 175.418 176.117 0.008 0.000 1.007 256 I CA -0.292 61.006 61.300 -0.004 0.000 1.142 256 I CB 0.999 38.985 38.000 -0.023 0.000 1.289 256 I HN 0.477 nan 8.210 nan 0.000 0.453 257 I N 6.895 127.477 120.570 0.021 0.000 2.322 257 I HA 0.185 4.359 4.170 0.007 0.000 0.292 257 I C 0.368 176.488 176.117 0.006 0.000 1.060 257 I CA -0.563 60.753 61.300 0.028 0.000 1.309 257 I CB 0.292 38.329 38.000 0.062 0.000 1.415 257 I HN 0.438 nan 8.210 nan 0.000 0.492 258 K N 5.308 125.707 120.400 -0.002 0.000 2.451 258 K HA 0.209 4.533 4.320 0.007 0.000 0.280 258 K C -0.493 176.099 176.600 -0.012 0.000 1.020 258 K CA -0.067 56.213 56.287 -0.011 0.000 1.008 258 K CB 0.978 33.472 32.500 -0.010 0.000 0.917 258 K HN 0.378 nan 8.250 nan 0.000 0.478 259 V N 4.355 124.258 119.914 -0.018 0.000 2.260 259 V HA 0.041 4.165 4.120 0.007 0.000 0.263 259 V C -0.077 176.003 176.094 -0.024 0.000 1.036 259 V CA -0.408 61.880 62.300 -0.020 0.000 0.874 259 V CB 0.321 32.132 31.823 -0.020 0.000 1.116 259 V HN 0.879 nan 8.190 nan 0.000 0.454 260 D N 1.417 121.806 120.400 -0.018 0.000 2.520 260 D HA 0.158 4.803 4.640 0.007 0.000 0.223 260 D C 1.392 177.689 176.300 -0.005 0.000 1.186 260 D CA 0.446 54.437 54.000 -0.014 0.000 0.821 260 D CB 0.723 41.517 40.800 -0.010 0.000 1.072 260 D HN 0.589 nan 8.370 nan 0.000 0.518 261 G N 0.500 109.296 108.800 -0.007 0.000 2.187 261 G HA2 -0.120 3.844 3.960 0.007 0.000 0.261 261 G HA3 -0.120 3.844 3.960 0.007 0.000 0.261 261 G C 1.246 176.147 174.900 0.001 0.000 1.000 261 G CA 0.752 45.850 45.100 -0.003 0.000 0.718 261 G HN 1.461 nan 8.290 nan 0.000 0.519 262 G N -1.768 107.033 108.800 0.002 0.000 2.157 262 G HA2 -0.121 3.843 3.960 0.007 0.000 0.239 262 G HA3 -0.121 3.843 3.960 0.007 0.000 0.239 262 G C 1.124 176.031 174.900 0.011 0.000 0.982 262 G CA 1.027 46.130 45.100 0.004 0.000 0.650 262 G HN 1.547 nan 8.290 nan 0.000 0.527 263 L N 2.133 123.368 121.223 0.021 0.000 1.989 263 L HA -0.025 4.319 4.340 0.007 0.000 0.211 263 L C 2.982 179.878 176.870 0.043 0.000 1.071 263 L CA 3.466 58.331 54.840 0.041 0.000 0.749 263 L CB -0.682 41.418 42.059 0.069 0.000 0.890 263 L HN 0.802 nan 8.230 nan 0.000 0.431 264 S N -1.166 114.557 115.700 0.038 0.000 2.465 264 S HA -0.172 4.302 4.470 0.007 0.000 0.241 264 S C 1.855 176.476 174.600 0.036 0.000 1.000 264 S CA 1.435 59.659 58.200 0.040 0.000 0.964 264 S CB -0.947 62.270 63.200 0.027 0.000 0.763 264 S HN 0.539 nan 8.310 nan 0.000 0.512 265 L N 1.236 122.474 121.223 0.026 0.000 2.492 265 L HA 0.209 4.553 4.340 0.007 0.000 0.223 265 L C 0.140 177.022 176.870 0.020 0.000 1.132 265 L CA -0.094 54.761 54.840 0.026 0.000 0.850 265 L CB -0.238 41.832 42.059 0.019 0.000 0.966 265 L HN 0.173 nan 8.230 nan 0.000 0.454 266 V N 0.738 120.650 119.914 -0.005 0.000 2.432 266 V HA 0.034 4.158 4.120 0.007 0.000 0.271 266 V C 0.218 176.278 176.094 -0.058 0.000 1.046 266 V CA -0.788 61.465 62.300 -0.077 0.000 0.945 266 V CB 0.155 31.918 31.823 -0.100 0.000 0.992 266 V HN 0.377 nan 8.190 nan 0.000 0.471 267 H N 3.624 122.701 119.070 0.012 0.000 2.757 267 H HA 0.625 5.185 4.556 0.007 0.000 0.370 267 H C 0.503 175.831 175.328 0.001 0.000 1.172 267 H CA 0.088 56.142 56.048 0.010 0.000 1.426 267 H CB 0.348 30.115 29.762 0.007 0.000 1.438 267 H HN 0.782 nan 8.280 nan 0.000 0.612 268 A N 0.000 122.942 122.820 0.203 0.000 2.254 268 A HA 0.000 4.324 4.320 0.007 0.000 0.244 268 A CA 0.000 52.107 52.037 0.117 0.000 0.836 268 A CB 0.000 19.055 19.000 0.092 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486