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 3gn2_1_D 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 AMVDQPCMAF 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 0.000 176.538 176.600 -0.103 0.000 1.382 2 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 2 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 3 A N 4.979 127.721 122.820 -0.130 0.000 2.401 3 A HA 0.559 4.880 4.320 0.001 0.000 0.259 3 A C -2.194 175.250 177.584 -0.232 0.000 1.103 3 A CA -0.938 50.975 52.037 -0.207 0.000 0.789 3 A CB 0.126 18.992 19.000 -0.223 0.000 1.035 3 A HN 0.367 nan 8.150 nan 0.000 0.491 4 P HA 0.404 nan 4.420 nan 0.000 0.274 4 P C -0.512 176.677 177.300 -0.184 0.000 1.260 4 P CA -0.017 62.919 63.100 -0.273 0.000 0.793 4 P CB 0.898 32.317 31.700 -0.469 0.000 1.048 5 A N -0.176 122.645 122.820 0.002 0.000 2.414 5 A HA 0.739 5.060 4.320 0.001 0.000 0.306 5 A C -1.071 176.623 177.584 0.183 0.000 1.054 5 A CA -0.593 51.452 52.037 0.014 0.000 0.724 5 A CB 1.535 20.514 19.000 -0.035 0.000 1.267 5 A HN 0.602 nan 8.150 nan 0.000 0.418 6 A N 1.078 123.981 122.820 0.139 0.000 2.414 6 A HA 0.715 5.036 4.320 0.001 0.000 0.306 6 A C -1.016 176.626 177.584 0.097 0.000 1.054 6 A CA -0.478 51.602 52.037 0.071 0.000 0.724 6 A CB 1.436 20.359 19.000 -0.129 0.000 1.267 6 A HN 1.209 nan 8.150 nan 0.000 0.418 7 V N 2.190 122.160 119.914 0.093 0.000 2.394 7 V HA 0.466 4.586 4.120 0.001 0.000 0.282 7 V C -0.429 175.692 176.094 0.045 0.000 1.031 7 V CA -0.320 62.041 62.300 0.102 0.000 0.881 7 V CB 1.440 33.331 31.823 0.114 0.000 0.982 7 V HN 0.634 nan 8.190 nan 0.000 0.451 8 V N 4.344 124.302 119.914 0.073 0.000 2.407 8 V HA 0.407 4.528 4.120 0.001 0.000 0.291 8 V C 0.382 176.548 176.094 0.119 0.000 1.018 8 V CA -0.609 61.724 62.300 0.055 0.000 0.842 8 V CB 1.990 33.839 31.823 0.043 0.000 0.996 8 V HN 0.999 nan 8.190 nan 0.000 0.426 9 T N 0.848 115.455 114.554 0.090 0.000 2.910 9 T HA 0.523 4.874 4.350 0.001 0.000 0.293 9 T C 1.016 175.879 174.700 0.273 0.000 1.015 9 T CA 0.356 62.570 62.100 0.189 0.000 1.094 9 T CB 1.326 70.163 68.868 -0.052 0.000 0.968 9 T HN 1.960 nan 8.240 nan 0.000 0.521 10 G N 1.085 110.174 108.800 0.481 0.000 2.371 10 G HA2 -0.009 3.952 3.960 0.001 0.000 0.299 10 G HA3 -0.009 3.952 3.960 0.001 0.000 0.299 10 G C 0.657 175.647 174.900 0.150 0.000 1.014 10 G CA 0.015 45.261 45.100 0.243 0.000 1.097 10 G HN 1.540 nan 8.290 nan 0.000 0.512 11 A N -0.905 122.003 122.820 0.146 0.000 2.308 11 A HA 0.708 5.028 4.320 0.001 0.000 0.217 11 A C 2.338 179.958 177.584 0.059 0.000 1.216 11 A CA 1.273 53.367 52.037 0.095 0.000 0.864 11 A CB -0.023 19.040 19.000 0.105 0.000 0.902 11 A HN 1.721 nan 8.150 nan 0.000 0.499 12 A N -0.170 122.684 122.820 0.056 0.000 2.016 12 A HA 0.183 4.504 4.320 0.001 0.000 0.217 12 A C 1.061 178.645 177.584 0.001 0.000 1.162 12 A CA 0.887 52.927 52.037 0.005 0.000 0.662 12 A CB 0.077 19.061 19.000 -0.027 0.000 0.812 12 A HN 0.418 nan 8.150 nan 0.000 0.450 13 K N -2.141 118.271 120.400 0.021 0.000 2.480 13 K HA 0.581 4.902 4.320 0.001 0.000 0.258 13 K C 0.077 176.686 176.600 0.016 0.000 0.990 13 K CA -1.015 55.281 56.287 0.014 0.000 0.857 13 K CB 2.033 34.545 32.500 0.020 0.000 1.384 13 K HN 0.242 nan 8.250 nan 0.000 0.446 14 R N -0.236 120.269 120.500 0.007 0.000 3.772 14 R HA -0.336 4.004 4.340 0.001 0.000 0.480 14 R C 1.582 177.882 176.300 -0.000 0.000 0.241 14 R CA 1.837 57.938 56.100 0.001 0.000 1.508 14 R CB -1.505 28.794 30.300 -0.001 0.000 0.956 14 R HN 0.622 nan 8.270 nan 0.000 0.583 15 I N 0.271 120.838 120.570 -0.005 0.000 2.179 15 I HA -0.193 3.977 4.170 0.001 0.000 0.242 15 I C 2.538 178.657 176.117 0.002 0.000 1.088 15 I CA 1.836 63.132 61.300 -0.007 0.000 1.357 15 I CB -0.648 37.341 38.000 -0.019 0.000 1.051 15 I HN 0.759 nan 8.210 nan 0.000 0.409 16 G N 0.472 109.281 108.800 0.015 0.000 2.440 16 G HA2 -0.291 3.670 3.960 0.001 0.000 0.218 16 G HA3 -0.291 3.670 3.960 0.001 0.000 0.218 16 G C 1.783 176.697 174.900 0.023 0.000 1.154 16 G CA 0.707 45.823 45.100 0.027 0.000 0.767 16 G HN 0.274 nan 8.290 nan 0.000 0.552 17 R N 0.485 120.996 120.500 0.020 0.000 2.083 17 R HA -0.022 4.319 4.340 0.001 0.000 0.237 17 R C 2.898 179.202 176.300 0.007 0.000 1.137 17 R CA 1.530 57.637 56.100 0.011 0.000 0.951 17 R CB -0.407 29.895 30.300 0.004 0.000 0.851 17 R HN 0.297 nan 8.270 nan 0.000 0.434 18 A N 0.889 123.712 122.820 0.004 0.000 1.933 18 A HA -0.133 4.187 4.320 0.001 0.000 0.218 18 A C 2.139 179.726 177.584 0.004 0.000 1.175 18 A CA 1.330 53.370 52.037 0.004 0.000 0.628 18 A CB -0.454 18.547 19.000 0.001 0.000 0.814 18 A HN 0.363 nan 8.150 nan 0.000 0.444 19 I N -0.316 120.253 120.570 -0.001 0.000 2.179 19 I HA -0.280 3.890 4.170 0.001 0.000 0.242 19 I C 2.999 179.110 176.117 -0.011 0.000 1.088 19 I CA 1.060 62.352 61.300 -0.013 0.000 1.357 19 I CB -0.381 37.606 38.000 -0.022 0.000 1.051 19 I HN 0.357 nan 8.210 nan 0.000 0.409 20 A N 0.464 123.286 122.820 0.004 0.000 1.883 20 A HA -0.170 4.150 4.320 0.001 0.000 0.217 20 A C 2.446 180.054 177.584 0.041 0.000 1.186 20 A CA 1.912 53.960 52.037 0.019 0.000 0.624 20 A CB -1.043 17.973 19.000 0.027 0.000 0.822 20 A HN 0.239 nan 8.150 nan 0.000 0.444 21 V N 0.201 120.132 119.914 0.029 0.000 2.287 21 V HA -0.290 3.831 4.120 0.001 0.000 0.248 21 V C 2.514 178.657 176.094 0.081 0.000 1.053 21 V CA 2.413 64.740 62.300 0.045 0.000 1.027 21 V CB -0.648 31.188 31.823 0.020 0.000 0.646 21 V HN 0.533 nan 8.190 nan 0.000 0.447 22 K N -0.438 119.992 120.400 0.049 0.000 2.057 22 K HA -0.082 4.238 4.320 0.001 0.000 0.206 22 K C 2.147 178.783 176.600 0.061 0.000 1.050 22 K CA 1.234 57.550 56.287 0.049 0.000 0.935 22 K CB -0.318 32.198 32.500 0.027 0.000 0.715 22 K HN 0.356 nan 8.250 nan 0.000 0.439 23 L N 0.341 121.580 121.223 0.026 0.000 2.012 23 L HA -0.250 4.090 4.340 0.001 0.000 0.210 23 L C 2.764 179.737 176.870 0.173 0.000 1.073 23 L CA 1.371 56.215 54.840 0.006 0.000 0.748 23 L CB -0.662 41.283 42.059 -0.190 0.000 0.891 23 L HN 0.387 nan 8.230 nan 0.000 0.431 24 H N 0.406 119.510 119.070 0.058 0.000 2.321 24 H HA -0.188 4.369 4.556 0.001 0.000 0.300 24 H C 2.199 177.559 175.328 0.053 0.000 1.087 24 H CA 1.967 58.049 56.048 0.057 0.000 1.319 24 H CB 0.169 29.946 29.762 0.025 0.000 1.379 24 H HN 0.449 nan 8.280 nan 0.000 0.501 25 Q N -0.502 119.378 119.800 0.133 0.000 2.181 25 Q HA -0.094 4.246 4.340 0.001 0.000 0.205 25 Q C 2.036 178.049 176.000 0.022 0.000 0.980 25 Q CA 1.836 57.678 55.803 0.065 0.000 0.862 25 Q CB 0.096 28.882 28.738 0.080 0.000 0.905 25 Q HN 0.399 nan 8.270 nan 0.000 0.429 26 T N -1.253 113.340 114.554 0.065 0.000 3.085 26 T HA 0.060 4.411 4.350 0.001 0.000 0.263 26 T C 1.130 175.834 174.700 0.006 0.000 1.127 26 T CA 0.974 63.122 62.100 0.080 0.000 1.103 26 T CB 0.198 69.178 68.868 0.187 0.000 0.921 26 T HN 0.608 nan 8.240 nan 0.000 0.510 27 G N -0.036 108.730 108.800 -0.058 0.000 2.205 27 G HA2 -0.170 3.790 3.960 0.001 0.000 0.180 27 G HA3 -0.170 3.790 3.960 0.001 0.000 0.180 27 G C -0.139 174.600 174.900 -0.269 0.000 1.004 27 G CA -0.783 44.198 45.100 -0.198 0.000 0.670 27 G HN 0.467 nan 8.290 nan 0.000 0.496 28 Y N 1.403 121.589 120.300 -0.191 0.000 2.336 28 Y HA 0.573 5.124 4.550 0.001 0.000 0.331 28 Y C 1.500 177.248 175.900 -0.254 0.000 1.211 28 Y CA -0.125 57.864 58.100 -0.186 0.000 1.346 28 Y CB 0.564 38.960 38.460 -0.107 0.000 1.271 28 Y HN 0.091 nan 8.280 nan 0.000 0.538 29 R N 1.471 121.831 120.500 -0.233 0.000 2.441 29 R HA 0.578 4.918 4.340 0.001 0.000 0.284 29 R C -1.284 174.790 176.300 -0.377 0.000 1.070 29 R CA -0.646 55.136 56.100 -0.531 0.000 1.047 29 R CB 0.919 30.438 30.300 -1.302 0.000 1.016 29 R HN 0.362 nan 8.270 nan 0.000 0.477 30 V N 2.865 122.692 119.914 -0.145 0.000 2.709 30 V HA 0.252 4.372 4.120 0.001 0.000 0.308 30 V C -0.331 175.964 176.094 0.334 0.000 1.062 30 V CA -0.955 61.414 62.300 0.115 0.000 0.901 30 V CB 2.177 34.076 31.823 0.126 0.000 1.003 30 V HN 0.443 nan 8.190 nan 0.000 0.425 31 V N 5.765 125.878 119.914 0.332 0.000 2.385 31 V HA 0.395 4.515 4.120 0.001 0.000 0.269 31 V C 0.041 176.261 176.094 0.211 0.000 1.043 31 V CA -0.162 62.313 62.300 0.292 0.000 0.906 31 V CB 1.217 33.190 31.823 0.249 0.000 0.995 31 V HN 0.681 nan 8.190 nan 0.000 0.467 32 I N 5.988 126.677 120.570 0.198 0.000 2.282 32 I HA 0.231 4.401 4.170 0.001 0.000 0.290 32 I C 0.562 176.823 176.117 0.242 0.000 1.090 32 I CA -0.116 61.292 61.300 0.180 0.000 1.231 32 I CB 0.043 38.118 38.000 0.125 0.000 1.434 32 I HN 0.662 nan 8.210 nan 0.000 0.487 33 H N 7.990 127.154 119.070 0.157 0.000 2.562 33 H HA 0.317 4.874 4.556 0.001 0.000 0.352 33 H C -1.439 174.024 175.328 0.226 0.000 1.125 33 H CA -0.083 56.050 56.048 0.143 0.000 1.379 33 H CB 1.168 30.970 29.762 0.066 0.000 1.464 33 H HN 0.567 nan 8.280 nan 0.000 0.563 34 Y N 1.718 121.471 120.300 -0.911 0.000 2.655 34 Y HA 0.264 4.815 4.550 0.001 0.000 0.336 34 Y C 0.134 175.721 175.900 -0.522 0.000 1.154 34 Y CA -0.929 56.816 58.100 -0.591 0.000 1.055 34 Y CB 1.179 39.514 38.460 -0.209 0.000 1.295 34 Y HN 0.702 nan 8.280 nan 0.000 0.465 35 H N 0.089 119.037 119.070 -0.204 0.000 2.329 35 H HA 0.254 4.811 4.556 0.001 0.000 0.285 35 H C 0.131 175.499 175.328 0.066 0.000 1.062 35 H CA 0.440 56.416 56.048 -0.121 0.000 1.511 35 H CB 0.595 30.372 29.762 0.025 0.000 1.471 35 H HN 0.727 nan 8.280 nan 0.000 0.613 36 N N 0.438 119.100 118.700 -0.063 0.000 2.388 36 N HA 0.018 4.759 4.740 0.001 0.000 0.176 36 N C 0.203 175.754 175.510 0.068 0.000 1.062 36 N CA 0.269 53.260 53.050 -0.098 0.000 0.895 36 N CB 0.574 38.959 38.487 -0.170 0.000 1.018 36 N HN 0.040 nan 8.380 nan 0.000 0.456 37 S N 1.316 117.092 115.700 0.126 0.000 3.983 37 S HA 0.318 4.789 4.470 0.001 0.000 0.194 37 S C 1.362 175.807 174.600 -0.258 0.000 1.464 37 S CA -0.335 57.854 58.200 -0.017 0.000 1.021 37 S CB 0.168 63.366 63.200 -0.004 0.000 1.424 37 S HN 0.318 nan 8.310 nan 0.000 0.473 38 A N 2.222 124.880 122.820 -0.270 0.000 1.858 38 A HA -0.148 4.173 4.320 0.001 0.000 0.216 38 A C 2.035 179.368 177.584 -0.419 0.000 1.190 38 A CA 1.218 52.917 52.037 -0.563 0.000 0.617 38 A CB -0.371 18.545 19.000 -0.140 0.000 0.827 38 A HN 0.610 nan 8.150 nan 0.000 0.443 39 E N -0.322 119.748 120.200 -0.216 0.000 2.058 39 E HA -0.163 4.188 4.350 0.001 0.000 0.194 39 E C 2.328 178.834 176.600 -0.157 0.000 0.997 39 E CA 1.051 57.361 56.400 -0.151 0.000 0.801 39 E CB -0.315 29.331 29.700 -0.090 0.000 0.746 39 E HN 0.617 nan 8.360 nan 0.000 0.450 40 A N 1.467 124.193 122.820 -0.158 0.000 1.902 40 A HA -0.097 4.223 4.320 0.001 0.000 0.217 40 A C 2.383 179.872 177.584 -0.159 0.000 1.181 40 A CA 1.664 53.625 52.037 -0.126 0.000 0.623 40 A CB -0.572 18.374 19.000 -0.089 0.000 0.818 40 A HN 0.294 nan 8.150 nan 0.000 0.443 41 A N -0.547 122.106 122.820 -0.278 0.000 1.877 41 A HA -0.004 4.316 4.320 0.001 0.000 0.216 41 A C 2.226 179.688 177.584 -0.203 0.000 1.186 41 A CA 1.796 53.661 52.037 -0.287 0.000 0.620 41 A CB -0.994 17.624 19.000 -0.637 0.000 0.822 41 A HN 0.394 nan 8.150 nan 0.000 0.443 42 V N -0.127 119.645 119.914 -0.236 0.000 2.343 42 V HA -0.216 3.904 4.120 0.001 0.000 0.247 42 V C 2.857 178.899 176.094 -0.087 0.000 1.051 42 V CA 2.325 64.546 62.300 -0.132 0.000 1.036 42 V CB -0.751 30.999 31.823 -0.122 0.000 0.654 42 V HN 0.704 nan 8.190 nan 0.000 0.451 43 S N -0.137 115.508 115.700 -0.093 0.000 2.368 43 S HA -0.195 4.275 4.470 0.001 0.000 0.225 43 S C 1.978 176.542 174.600 -0.060 0.000 1.030 43 S CA 1.924 60.084 58.200 -0.066 0.000 0.999 43 S CB -0.342 62.820 63.200 -0.063 0.000 0.844 43 S HN 0.422 nan 8.310 nan 0.000 0.459 44 L N 2.038 123.221 121.223 -0.067 0.000 2.017 44 L HA 0.111 4.452 4.340 0.001 0.000 0.208 44 L C 2.577 179.406 176.870 -0.068 0.000 1.073 44 L CA 2.230 57.032 54.840 -0.063 0.000 0.745 44 L CB -1.405 40.622 42.059 -0.053 0.000 0.894 44 L HN 0.341 nan 8.230 nan 0.000 0.432 45 A N -0.756 122.033 122.820 -0.052 0.000 1.908 45 A HA -0.248 4.072 4.320 0.001 0.000 0.218 45 A C 2.009 179.572 177.584 -0.036 0.000 1.181 45 A CA 1.977 53.995 52.037 -0.031 0.000 0.627 45 A CB -0.957 18.044 19.000 0.002 0.000 0.818 45 A HN 0.554 nan 8.150 nan 0.000 0.445 46 D N -0.677 119.703 120.400 -0.035 0.000 2.104 46 D HA -0.180 4.461 4.640 0.001 0.000 0.194 46 D C 1.917 178.195 176.300 -0.035 0.000 0.994 46 D CA 1.553 55.537 54.000 -0.027 0.000 0.830 46 D CB -0.409 40.375 40.800 -0.026 0.000 0.959 46 D HN 0.742 nan 8.370 nan 0.000 0.452 47 E N 0.331 120.500 120.200 -0.051 0.000 2.058 47 E HA -0.173 4.178 4.350 0.001 0.000 0.194 47 E C 2.278 178.826 176.600 -0.087 0.000 0.997 47 E CA 0.808 57.174 56.400 -0.056 0.000 0.801 47 E CB -0.136 29.530 29.700 -0.057 0.000 0.746 47 E HN 0.235 nan 8.360 nan 0.000 0.450 48 L N 0.772 121.893 121.223 -0.171 0.000 2.056 48 L HA -0.147 4.194 4.340 0.001 0.000 0.207 48 L C 2.354 179.132 176.870 -0.154 0.000 1.078 48 L CA 0.804 55.418 54.840 -0.378 0.000 0.749 48 L CB -0.556 41.087 42.059 -0.694 0.000 0.901 48 L HN 0.176 nan 8.230 nan 0.000 0.433 49 N N 0.448 119.118 118.700 -0.050 0.000 2.309 49 N HA -0.134 4.607 4.740 0.001 0.000 0.182 49 N C 1.751 177.287 175.510 0.043 0.000 1.018 49 N CA 1.021 54.094 53.050 0.038 0.000 0.876 49 N CB -0.002 38.510 38.487 0.042 0.000 0.972 49 N HN 0.336 nan 8.380 nan 0.000 0.434 50 K N 0.614 121.025 120.400 0.019 0.000 2.148 50 K HA -0.109 4.212 4.320 0.001 0.000 0.204 50 K C 1.778 178.402 176.600 0.040 0.000 1.050 50 K CA 0.805 57.106 56.287 0.023 0.000 0.942 50 K CB 0.106 32.611 32.500 0.009 0.000 0.724 50 K HN 0.041 nan 8.250 nan 0.000 0.446 51 E N 0.680 120.916 120.200 0.060 0.000 2.046 51 E HA -0.033 4.317 4.350 0.001 0.000 0.190 51 E C -0.274 176.391 176.600 0.109 0.000 0.982 51 E CA 1.117 57.575 56.400 0.096 0.000 0.800 51 E CB 0.415 30.208 29.700 0.155 0.000 0.756 51 E HN 0.014 nan 8.360 nan 0.000 0.449 52 R N 0.133 120.725 120.500 0.153 0.000 2.510 52 R HA 0.365 4.706 4.340 0.001 0.000 0.294 52 R C -1.055 175.315 176.300 0.116 0.000 1.056 52 R CA -0.407 55.758 56.100 0.110 0.000 0.918 52 R CB 2.049 32.393 30.300 0.073 0.000 1.187 52 R HN -0.043 nan 8.270 nan 0.000 0.437 53 S N 2.778 118.526 115.700 0.078 0.000 2.558 53 S HA -0.010 4.461 4.470 0.001 0.000 0.288 53 S C 0.644 175.306 174.600 0.103 0.000 1.318 53 S CA -0.238 58.009 58.200 0.078 0.000 1.056 53 S CB 0.155 63.388 63.200 0.056 0.000 0.853 53 S HN 0.742 nan 8.310 nan 0.000 0.505 54 N N 0.045 118.818 118.700 0.122 0.000 2.735 54 N HA -0.152 4.589 4.740 0.001 0.000 0.248 54 N C 0.559 176.233 175.510 0.274 0.000 1.083 54 N CA 1.302 54.458 53.050 0.175 0.000 0.703 54 N CB -1.930 36.641 38.487 0.140 0.000 1.005 54 N HN 0.938 nan 8.380 nan 0.000 0.550 55 T N -4.424 110.279 114.554 0.248 0.000 3.040 55 T HA 0.610 4.960 4.350 0.001 0.000 0.266 55 T C 0.386 175.231 174.700 0.242 0.000 1.005 55 T CA 0.396 62.609 62.100 0.188 0.000 0.906 55 T CB 0.869 69.842 68.868 0.174 0.000 1.082 55 T HN 0.496 nan 8.240 nan 0.000 0.531 56 A N 1.264 124.286 122.820 0.336 0.000 2.455 56 A HA 0.814 5.134 4.320 0.001 0.000 0.300 56 A C -0.714 177.045 177.584 0.292 0.000 1.040 56 A CA -0.750 51.477 52.037 0.317 0.000 0.697 56 A CB 1.871 20.930 19.000 0.098 0.000 1.265 56 A HN 0.987 nan 8.150 nan 0.000 0.407 57 V N 0.175 120.260 119.914 0.284 0.000 3.007 57 V HA 0.917 5.037 4.120 0.001 0.000 0.311 57 V C 0.024 176.205 176.094 0.144 0.000 1.120 57 V CA -0.539 61.843 62.300 0.137 0.000 0.980 57 V CB 1.063 32.891 31.823 0.008 0.000 1.033 57 V HN 1.732 nan 8.190 nan 0.000 0.429 58 V N -0.086 119.905 119.914 0.129 0.000 2.837 58 V HA 0.859 4.980 4.120 0.001 0.000 0.310 58 V C 0.012 176.225 176.094 0.198 0.000 1.059 58 V CA -0.343 62.078 62.300 0.200 0.000 1.004 58 V CB 1.257 33.218 31.823 0.230 0.000 1.045 58 V HN 1.577 nan 8.190 nan 0.000 0.465 59 C N 4.262 123.693 119.300 0.218 0.000 2.620 59 C HA 0.438 4.898 4.460 0.001 0.000 0.356 59 C C -0.572 174.350 174.990 -0.114 0.000 1.082 59 C CA -0.330 58.747 59.018 0.098 0.000 1.293 59 C CB 0.889 28.706 27.740 0.129 0.000 1.836 59 C HN 1.105 nan 8.230 nan 0.000 0.453 60 Q N 3.276 122.894 119.800 -0.303 0.000 2.261 60 Q HA 0.728 5.069 4.340 0.001 0.000 0.252 60 Q C -0.562 175.315 176.000 -0.205 0.000 0.915 60 Q CA 0.228 55.615 55.803 -0.694 0.000 0.915 60 Q CB 1.797 30.141 28.738 -0.656 0.000 1.204 60 Q HN 1.056 nan 8.270 nan 0.000 0.421 61 A N 3.593 126.360 122.820 -0.089 0.000 2.555 61 A HA 0.286 4.606 4.320 0.001 0.000 0.297 61 A C -1.524 176.156 177.584 0.159 0.000 1.060 61 A CA -0.788 51.313 52.037 0.107 0.000 0.710 61 A CB 1.313 20.395 19.000 0.137 0.000 1.282 61 A HN 0.683 nan 8.150 nan 0.000 0.399 62 D N 1.613 122.040 120.400 0.045 0.000 2.312 62 D HA 0.419 5.060 4.640 0.001 0.000 0.252 62 D C 0.287 176.512 176.300 -0.125 0.000 1.150 62 D CA 0.017 53.896 54.000 -0.201 0.000 0.870 62 D CB 0.827 41.575 40.800 -0.087 0.000 1.153 62 D HN 0.387 nan 8.370 nan 0.000 0.457 63 L N 2.931 124.056 121.223 -0.164 0.000 2.818 63 L HA 0.151 4.491 4.340 0.001 0.000 0.243 63 L C 0.716 177.549 176.870 -0.061 0.000 1.185 63 L CA -0.209 54.578 54.840 -0.088 0.000 0.988 63 L CB 0.142 42.151 42.059 -0.084 0.000 1.292 63 L HN 0.278 nan 8.230 nan 0.000 0.519 64 T N 0.502 115.012 114.554 -0.072 0.000 2.940 64 T HA -0.048 4.303 4.350 0.001 0.000 0.309 64 T C 0.439 175.136 174.700 -0.005 0.000 1.056 64 T CA 0.027 62.115 62.100 -0.021 0.000 1.137 64 T CB 0.454 69.318 68.868 -0.007 0.000 0.976 64 T HN 0.130 nan 8.240 nan 0.000 0.547 65 N N 1.738 120.443 118.700 0.009 0.000 2.492 65 N HA 0.285 5.025 4.740 0.001 0.000 0.262 65 N C -0.366 175.152 175.510 0.014 0.000 1.202 65 N CA 0.270 53.328 53.050 0.013 0.000 0.926 65 N CB 0.316 38.811 38.487 0.014 0.000 1.078 65 N HN 0.793 nan 8.380 nan 0.000 0.454 66 S N 1.318 117.027 115.700 0.015 0.000 2.636 66 S HA 0.274 4.744 4.470 0.001 0.000 0.266 66 S C 0.069 174.679 174.600 0.016 0.000 1.147 66 S CA -0.989 57.220 58.200 0.015 0.000 0.815 66 S CB 0.266 63.475 63.200 0.014 0.000 1.119 66 S HN 0.605 nan 8.310 nan 0.000 0.470 67 N N -0.300 118.409 118.700 0.015 0.000 2.573 67 N HA 0.002 4.742 4.740 0.001 0.000 0.187 67 N C 0.893 176.411 175.510 0.014 0.000 1.107 67 N CA 0.940 53.998 53.050 0.015 0.000 0.918 67 N CB -0.153 38.342 38.487 0.012 0.000 0.966 67 N HN 0.400 nan 8.380 nan 0.000 0.448 68 V N 0.257 120.178 119.914 0.012 0.000 3.660 68 V HA 0.025 4.145 4.120 0.001 0.000 0.276 68 V C 1.698 177.796 176.094 0.007 0.000 1.317 68 V CA 0.162 62.468 62.300 0.009 0.000 1.097 68 V CB 0.159 31.987 31.823 0.009 0.000 0.863 68 V HN 0.215 nan 8.190 nan 0.000 0.438 69 L N 1.950 123.179 121.223 0.010 0.000 2.013 69 L HA -0.076 4.265 4.340 0.001 0.000 0.212 69 L C -0.204 176.669 176.870 0.005 0.000 1.073 69 L CA 2.677 57.522 54.840 0.007 0.000 0.753 69 L CB -1.441 40.626 42.059 0.014 0.000 0.890 69 L HN 0.258 nan 8.230 nan 0.000 0.432 70 P HA -0.173 nan 4.420 nan 0.000 0.215 70 P C 1.564 178.857 177.300 -0.011 0.000 1.153 70 P CA 2.088 65.189 63.100 0.002 0.000 0.853 70 P CB -0.218 31.489 31.700 0.011 0.000 0.788 71 A N -0.676 122.140 122.820 -0.006 0.000 1.902 71 A HA -0.182 4.139 4.320 0.001 0.000 0.217 71 A C 2.362 179.941 177.584 -0.009 0.000 1.181 71 A CA 2.231 54.262 52.037 -0.009 0.000 0.623 71 A CB -1.571 17.426 19.000 -0.005 0.000 0.818 71 A HN 0.126 nan 8.150 nan 0.000 0.443 72 S N -0.897 114.799 115.700 -0.007 0.000 2.368 72 S HA -0.198 4.272 4.470 0.001 0.000 0.225 72 S C 1.944 176.533 174.600 -0.018 0.000 1.030 72 S CA 1.452 59.648 58.200 -0.008 0.000 0.999 72 S CB -0.681 62.513 63.200 -0.009 0.000 0.844 72 S HN 0.723 nan 8.310 nan 0.000 0.459 73 C N 1.207 120.491 119.300 -0.027 0.000 2.446 73 C HA -0.002 4.458 4.460 0.001 0.000 0.277 73 C C 2.765 177.745 174.990 -0.017 0.000 1.275 73 C CA 0.821 59.817 59.018 -0.036 0.000 1.727 73 C CB -1.136 26.579 27.740 -0.042 0.000 2.010 73 C HN 0.647 nan 8.230 nan 0.000 0.486 74 E N 1.693 121.882 120.200 -0.019 0.000 2.118 74 E HA -0.241 4.110 4.350 0.001 0.000 0.195 74 E C 1.923 178.525 176.600 0.003 0.000 0.992 74 E CA 1.940 58.330 56.400 -0.016 0.000 0.804 74 E CB -0.286 29.396 29.700 -0.030 0.000 0.741 74 E HN 0.607 nan 8.360 nan 0.000 0.458 75 E N 0.071 120.274 120.200 0.004 0.000 2.152 75 E HA -0.075 4.275 4.350 0.001 0.000 0.192 75 E C 1.925 178.547 176.600 0.037 0.000 0.983 75 E CA 1.183 57.593 56.400 0.016 0.000 0.818 75 E CB -0.354 29.352 29.700 0.010 0.000 0.758 75 E HN 0.477 nan 8.360 nan 0.000 0.467 76 I N 0.385 120.975 120.570 0.033 0.000 2.179 76 I HA -0.250 3.921 4.170 0.001 0.000 0.242 76 I C 1.882 178.056 176.117 0.096 0.000 1.088 76 I CA 0.680 62.011 61.300 0.053 0.000 1.357 76 I CB -0.240 37.762 38.000 0.004 0.000 1.051 76 I HN 0.195 nan 8.210 nan 0.000 0.409 77 I N 0.667 121.303 120.570 0.110 0.000 2.252 77 I HA -0.241 3.929 4.170 0.001 0.000 0.245 77 I C 2.159 178.437 176.117 0.269 0.000 1.102 77 I CA 1.461 62.882 61.300 0.201 0.000 1.385 77 I CB -1.668 36.450 38.000 0.197 0.000 1.064 77 I HN 0.298 nan 8.210 nan 0.000 0.414 78 N N 1.096 119.888 118.700 0.154 0.000 2.137 78 N HA -0.144 4.596 4.740 0.001 0.000 0.190 78 N C 2.011 177.606 175.510 0.142 0.000 1.017 78 N CA 1.440 54.569 53.050 0.132 0.000 0.859 78 N CB -0.349 38.160 38.487 0.037 0.000 1.002 78 N HN 0.236 nan 8.380 nan 0.000 0.428 79 S N -0.337 115.421 115.700 0.096 0.000 2.402 79 S HA -0.106 4.364 4.470 0.001 0.000 0.229 79 S C 2.216 176.821 174.600 0.007 0.000 1.021 79 S CA 0.593 58.818 58.200 0.041 0.000 0.974 79 S CB -0.441 62.783 63.200 0.041 0.000 0.800 79 S HN 0.522 nan 8.310 nan 0.000 0.484 80 C N 0.893 120.244 119.300 0.085 0.000 2.453 80 C HA -0.036 4.424 4.460 0.001 0.000 0.277 80 C C 2.227 177.205 174.990 -0.020 0.000 1.262 80 C CA 0.541 59.598 59.018 0.065 0.000 1.718 80 C CB -1.596 26.206 27.740 0.103 0.000 2.031 80 C HN 0.582 nan 8.230 nan 0.000 0.480 81 F N 0.759 120.723 119.950 0.023 0.000 2.186 81 F HA -0.025 4.503 4.527 0.000 0.000 0.299 81 F C 2.636 178.414 175.800 -0.037 0.000 1.090 81 F CA 1.845 59.849 58.000 0.007 0.000 1.307 81 F CB -0.545 38.448 39.000 -0.012 0.000 1.019 81 F HN 0.177 nan 8.300 nan 0.000 0.489 82 R N 0.197 120.755 120.500 0.097 0.000 2.075 82 R HA -0.106 4.234 4.340 0.001 0.000 0.232 82 R C 2.288 178.519 176.300 -0.115 0.000 1.126 82 R CA 1.266 57.366 56.100 0.001 0.000 0.963 82 R CB -0.373 29.918 30.300 -0.014 0.000 0.858 82 R HN 0.250 nan 8.270 nan 0.000 0.435 83 A N -0.624 122.014 122.820 -0.304 0.000 1.898 83 A HA -0.004 4.316 4.320 0.001 0.000 0.214 83 A C 1.466 178.721 177.584 -0.548 0.000 1.183 83 A CA 0.928 52.579 52.037 -0.644 0.000 0.622 83 A CB -0.118 18.105 19.000 -1.295 0.000 0.824 83 A HN 0.411 nan 8.150 nan 0.000 0.444 84 F N -2.259 117.689 119.950 -0.003 0.000 2.767 84 F HA 0.380 4.908 4.527 0.001 0.000 0.323 84 F C 1.692 177.458 175.800 -0.057 0.000 1.091 84 F CA 0.304 58.284 58.000 -0.033 0.000 1.192 84 F CB 0.763 39.731 39.000 -0.053 0.000 1.056 84 F HN 0.356 nan 8.300 nan 0.000 0.571 85 G N 2.178 111.031 108.800 0.088 0.000 2.162 85 G HA2 -0.296 3.665 3.960 0.001 0.000 0.260 85 G HA3 -0.296 3.665 3.960 0.001 0.000 0.260 85 G C 0.141 175.056 174.900 0.024 0.000 0.976 85 G CA 0.449 45.611 45.100 0.103 0.000 0.655 85 G HN 0.548 nan 8.290 nan 0.000 0.533 86 R N -2.489 117.824 120.500 -0.310 0.000 2.728 86 R HA 0.648 4.988 4.340 0.001 0.000 0.274 86 R C -1.539 174.233 176.300 -0.881 0.000 1.032 86 R CA -0.457 55.289 56.100 -0.590 0.000 0.866 86 R CB 0.803 30.995 30.300 -0.180 0.000 1.263 86 R HN 0.765 nan 8.270 nan 0.000 0.475 87 C N 1.727 120.546 119.300 -0.802 0.000 2.789 87 C HA 0.399 4.860 4.460 0.001 0.000 0.367 87 C C -0.433 174.515 174.990 -0.069 0.000 1.062 87 C CA -0.316 58.471 59.018 -0.386 0.000 1.297 87 C CB 0.468 27.954 27.740 -0.423 0.000 1.794 87 C HN 1.031 nan 8.230 nan 0.000 0.474 88 D N 2.086 122.568 120.400 0.136 0.000 2.324 88 D HA 0.218 4.859 4.640 0.001 0.000 0.212 88 D C 0.051 176.608 176.300 0.430 0.000 0.984 88 D CA 0.691 54.843 54.000 0.253 0.000 0.885 88 D CB 0.582 41.504 40.800 0.202 0.000 0.996 88 D HN 0.374 nan 8.370 nan 0.000 0.505 89 V N 1.266 121.380 119.914 0.333 0.000 2.709 89 V HA 0.433 4.553 4.120 0.001 0.000 0.308 89 V C -1.469 174.608 176.094 -0.028 0.000 1.062 89 V CA -0.984 61.358 62.300 0.071 0.000 0.901 89 V CB 2.597 34.362 31.823 -0.096 0.000 1.003 89 V HN -0.038 nan 8.190 nan 0.000 0.425 90 L N 5.952 126.986 121.223 -0.315 0.000 2.356 90 L HA 0.785 5.125 4.340 0.001 0.000 0.277 90 L C -0.911 175.822 176.870 -0.228 0.000 0.996 90 L CA -0.144 54.529 54.840 -0.278 0.000 0.822 90 L CB 1.976 43.731 42.059 -0.506 0.000 1.256 90 L HN 0.420 nan 8.230 nan 0.000 0.413 91 V N 5.102 124.936 119.914 -0.135 0.000 2.334 91 V HA 0.451 4.572 4.120 0.001 0.000 0.281 91 V C -0.213 175.835 176.094 -0.076 0.000 1.016 91 V CA -0.698 61.537 62.300 -0.107 0.000 0.832 91 V CB 1.195 32.967 31.823 -0.084 0.000 0.999 91 V HN 0.717 nan 8.190 nan 0.000 0.439 92 N N 4.024 122.675 118.700 -0.082 0.000 2.555 92 N HA 0.123 4.864 4.740 0.001 0.000 0.244 92 N C 0.671 176.161 175.510 -0.034 0.000 1.114 92 N CA 0.126 53.140 53.050 -0.059 0.000 0.963 92 N CB 0.934 39.381 38.487 -0.065 0.000 1.276 92 N HN 0.796 nan 8.380 nan 0.000 0.510 93 N N 1.245 119.940 118.700 -0.008 0.000 2.460 93 N HA 0.074 4.815 4.740 0.001 0.000 0.193 93 N C 0.180 175.717 175.510 0.045 0.000 1.080 93 N CA -0.206 52.852 53.050 0.013 0.000 0.869 93 N CB 0.334 38.833 38.487 0.020 0.000 1.201 93 N HN 0.374 nan 8.380 nan 0.000 0.457 94 A N 0.271 123.133 122.820 0.070 0.000 2.531 94 A HA 0.420 4.741 4.320 0.001 0.000 0.236 94 A C 0.000 177.639 177.584 0.092 0.000 1.062 94 A CA 0.414 52.518 52.037 0.111 0.000 0.760 94 A CB -0.038 19.054 19.000 0.154 0.000 0.995 94 A HN 0.282 nan 8.150 nan 0.000 0.501 95 S N 0.777 116.553 115.700 0.126 0.000 2.590 95 S HA 0.547 5.017 4.470 0.001 0.000 0.286 95 S C -0.487 174.239 174.600 0.209 0.000 1.147 95 S CA 0.025 58.318 58.200 0.155 0.000 0.963 95 S CB 0.559 63.863 63.200 0.173 0.000 1.124 95 S HN 2.033 nan 8.310 nan 0.000 0.458 96 A N 3.685 126.629 122.820 0.206 0.000 2.388 96 A HA 0.773 5.094 4.320 0.001 0.000 0.257 96 A C -0.632 177.123 177.584 0.284 0.000 1.095 96 A CA -0.223 51.953 52.037 0.233 0.000 0.791 96 A CB 0.053 19.157 19.000 0.174 0.000 1.029 96 A HN 1.378 nan 8.150 nan 0.000 0.489 97 F N 3.340 123.319 119.950 0.049 0.000 2.787 97 F HA 0.566 5.093 4.527 -0.000 0.000 0.340 97 F C -1.453 174.406 175.800 0.098 0.000 1.232 97 F CA -0.511 57.442 58.000 -0.078 0.000 1.051 97 F CB 1.122 40.007 39.000 -0.192 0.000 1.330 97 F HN 0.793 nan 8.300 nan 0.000 0.522 98 Y N 3.981 124.028 120.300 -0.420 0.000 2.687 98 Y HA 0.640 5.191 4.550 0.001 0.000 0.338 98 Y C -3.259 172.287 175.900 -0.590 0.000 1.189 98 Y CA -2.740 55.095 58.100 -0.441 0.000 1.097 98 Y CB 0.354 38.682 38.460 -0.221 0.000 1.342 98 Y HN 0.262 nan 8.280 nan 0.000 0.461 99 P HA 0.259 nan 4.420 nan 0.000 0.274 99 P C -0.424 176.654 177.300 -0.370 0.000 1.231 99 P CA -0.113 62.331 63.100 -1.094 0.000 0.790 99 P CB 1.294 32.373 31.700 -1.034 0.000 0.951 100 T N -1.485 112.869 114.554 -0.333 0.000 3.209 100 T HA 0.411 4.761 4.350 0.001 0.000 0.366 100 T C -2.790 171.841 174.700 -0.116 0.000 1.293 100 T CA -2.193 59.831 62.100 -0.127 0.000 1.417 100 T CB -0.016 68.815 68.868 -0.063 0.000 1.013 100 T HN 0.101 nan 8.240 nan 0.000 0.572 101 P HA 0.219 nan 4.420 nan 0.000 0.267 101 P C 0.935 178.212 177.300 -0.038 0.000 1.200 101 P CA -0.500 62.557 63.100 -0.073 0.000 0.772 101 P CB 0.834 32.497 31.700 -0.063 0.000 0.855 102 L N 1.223 122.432 121.223 -0.022 0.000 2.179 102 L HA 0.005 4.346 4.340 0.001 0.000 0.208 102 L C 1.009 177.874 176.870 -0.009 0.000 1.096 102 L CA 0.943 55.776 54.840 -0.011 0.000 0.779 102 L CB -0.102 41.956 42.059 -0.002 0.000 0.922 102 L HN 0.188 nan 8.230 nan 0.000 0.443 114 K N 2.195 122.557 120.400 -0.064 0.000 2.295 114 K HA 0.449 4.770 4.320 0.001 0.000 0.270 114 K C 0.940 177.533 176.600 -0.012 0.000 1.011 114 K CA 0.231 56.496 56.287 -0.037 0.000 0.953 114 K CB 0.876 33.349 32.500 -0.046 0.000 0.956 114 K HN 0.263 nan 8.250 nan 0.000 0.477 115 T N -1.724 112.831 114.554 0.003 0.000 2.813 115 T HA 0.023 4.374 4.350 0.001 0.000 0.297 115 T C 1.517 176.231 174.700 0.023 0.000 1.036 115 T CA -0.891 61.214 62.100 0.009 0.000 1.044 115 T CB 0.766 69.639 68.868 0.010 0.000 0.993 115 T HN 0.220 nan 8.240 nan 0.000 0.535 116 V N 1.312 121.237 119.914 0.019 0.000 2.332 116 V HA -0.122 3.999 4.120 0.001 0.000 0.248 116 V C 2.904 179.017 176.094 0.031 0.000 1.055 116 V CA 1.838 64.154 62.300 0.026 0.000 1.038 116 V CB -0.868 30.963 31.823 0.013 0.000 0.651 116 V HN 0.858 nan 8.190 nan 0.000 0.450 117 E N -0.024 120.190 120.200 0.024 0.000 2.204 117 E HA -0.143 4.208 4.350 0.001 0.000 0.194 117 E C 2.339 178.960 176.600 0.035 0.000 0.989 117 E CA 1.518 57.932 56.400 0.024 0.000 0.824 117 E CB -0.391 29.319 29.700 0.016 0.000 0.756 117 E HN 0.595 nan 8.360 nan 0.000 0.477 118 T N 1.505 116.085 114.554 0.043 0.000 2.777 118 T HA -0.130 4.221 4.350 0.001 0.000 0.266 118 T C 1.885 176.646 174.700 0.102 0.000 1.040 118 T CA 1.043 63.179 62.100 0.061 0.000 1.141 118 T CB -0.045 68.853 68.868 0.051 0.000 0.868 118 T HN 0.236 nan 8.240 nan 0.000 0.444 119 Q N 0.306 120.178 119.800 0.121 0.000 2.084 119 Q HA -0.066 4.274 4.340 0.001 0.000 0.202 119 Q C 2.553 178.607 176.000 0.090 0.000 0.978 119 Q CA 1.110 57.026 55.803 0.188 0.000 0.844 119 Q CB -0.416 28.437 28.738 0.192 0.000 0.898 119 Q HN 0.341 nan 8.270 nan 0.000 0.426 120 V N 1.166 121.111 119.914 0.053 0.000 2.295 120 V HA -0.305 3.815 4.120 0.001 0.000 0.246 120 V C 2.325 178.434 176.094 0.025 0.000 1.049 120 V CA 1.924 64.238 62.300 0.024 0.000 1.024 120 V CB -1.024 30.808 31.823 0.015 0.000 0.648 120 V HN 0.415 nan 8.190 nan 0.000 0.447 121 A N -0.529 122.313 122.820 0.037 0.000 1.908 121 A HA -0.259 4.061 4.320 0.001 0.000 0.218 121 A C 2.184 179.792 177.584 0.040 0.000 1.181 121 A CA 2.060 54.117 52.037 0.033 0.000 0.627 121 A CB -0.462 18.559 19.000 0.036 0.000 0.818 121 A HN 0.646 nan 8.150 nan 0.000 0.445 122 E N -0.420 119.822 120.200 0.071 0.000 2.028 122 E HA -0.091 4.260 4.350 0.001 0.000 0.190 122 E C 2.048 178.676 176.600 0.047 0.000 0.984 122 E CA 1.148 57.601 56.400 0.088 0.000 0.800 122 E CB -0.242 29.577 29.700 0.197 0.000 0.758 122 E HN 0.603 nan 8.360 nan 0.000 0.448 123 L N 0.733 121.958 121.223 0.004 0.000 2.044 123 L HA -0.131 4.209 4.340 0.001 0.000 0.205 123 L C 2.347 179.212 176.870 -0.008 0.000 1.075 123 L CA 0.483 55.303 54.840 -0.033 0.000 0.747 123 L CB -0.200 41.792 42.059 -0.111 0.000 0.903 123 L HN 0.183 nan 8.230 nan 0.000 0.435 124 I N -0.076 120.488 120.570 -0.010 0.000 2.406 124 I HA -0.084 4.086 4.170 0.001 0.000 0.249 124 I C 2.636 178.748 176.117 -0.008 0.000 1.122 124 I CA 1.371 62.661 61.300 -0.017 0.000 1.431 124 I CB -1.977 36.011 38.000 -0.020 0.000 1.087 124 I HN 0.201 nan 8.210 nan 0.000 0.424 125 G N 1.526 110.328 108.800 0.004 0.000 2.480 125 G HA2 -0.302 3.659 3.960 0.001 0.000 0.216 125 G HA3 -0.302 3.659 3.960 0.001 0.000 0.216 125 G C 1.751 176.655 174.900 0.007 0.000 1.200 125 G CA 2.046 47.151 45.100 0.008 0.000 0.782 125 G HN 0.464 nan 8.290 nan 0.000 0.554 126 T N -0.983 113.577 114.554 0.011 0.000 2.777 126 T HA -0.073 4.277 4.350 0.001 0.000 0.266 126 T C 2.068 176.774 174.700 0.011 0.000 1.040 126 T CA 1.418 63.527 62.100 0.015 0.000 1.141 126 T CB -0.278 68.618 68.868 0.047 0.000 0.868 126 T HN 0.207 nan 8.240 nan 0.000 0.444 127 N N 1.315 120.016 118.700 0.002 0.000 2.416 127 N HA 0.253 4.994 4.740 0.001 0.000 0.177 127 N C 1.686 177.173 175.510 -0.038 0.000 1.036 127 N CA 1.140 54.172 53.050 -0.032 0.000 0.901 127 N CB 0.151 38.585 38.487 -0.088 0.000 0.976 127 N HN 0.663 nan 8.380 nan 0.000 0.444 128 A N 0.003 122.812 122.820 -0.019 0.000 1.852 128 A HA 0.210 4.530 4.320 0.001 0.000 0.205 128 A C 1.715 179.322 177.584 0.038 0.000 1.757 128 A CA -0.132 51.900 52.037 -0.008 0.000 1.088 128 A CB 0.096 19.075 19.000 -0.035 0.000 1.079 128 A HN -0.049 nan 8.150 nan 0.000 0.524 129 I N 1.225 121.816 120.570 0.035 0.000 2.202 129 I HA -0.132 4.038 4.170 0.001 0.000 0.242 129 I C 2.885 179.088 176.117 0.143 0.000 1.091 129 I CA 1.735 63.090 61.300 0.092 0.000 1.368 129 I CB -1.704 36.327 38.000 0.051 0.000 1.058 129 I HN 0.343 nan 8.210 nan 0.000 0.410 130 A N 1.716 124.572 122.820 0.061 0.000 1.877 130 A HA -0.110 4.210 4.320 0.001 0.000 0.216 130 A C 0.264 177.859 177.584 0.018 0.000 1.186 130 A CA 1.644 53.695 52.037 0.023 0.000 0.620 130 A CB -2.038 16.947 19.000 -0.026 0.000 0.822 130 A HN 0.271 nan 8.150 nan 0.000 0.443 131 P HA -0.193 nan 4.420 nan 0.000 0.216 131 P C 1.474 178.805 177.300 0.052 0.000 1.153 131 P CA 1.294 64.401 63.100 0.012 0.000 0.858 131 P CB -0.166 31.540 31.700 0.011 0.000 0.789 132 F N 0.164 120.093 119.950 -0.035 0.000 2.102 132 F HA -0.168 4.360 4.527 0.002 0.000 0.298 132 F C 1.913 177.705 175.800 -0.013 0.000 1.105 132 F CA 1.546 59.532 58.000 -0.023 0.000 1.239 132 F CB -1.013 37.976 39.000 -0.019 0.000 0.991 132 F HN -0.255 nan 8.300 nan 0.000 0.474 133 L N -0.131 121.011 121.223 -0.136 0.000 2.056 133 L HA -0.207 4.134 4.340 0.001 0.000 0.207 133 L C 2.509 179.269 176.870 -0.183 0.000 1.078 133 L CA 1.077 55.770 54.840 -0.245 0.000 0.749 133 L CB -0.782 41.254 42.059 -0.039 0.000 0.901 133 L HN 0.235 nan 8.230 nan 0.000 0.433 134 L N -0.856 120.307 121.223 -0.099 0.000 2.083 134 L HA -0.194 4.146 4.340 0.001 0.000 0.209 134 L C 2.626 179.477 176.870 -0.032 0.000 1.083 134 L CA 1.403 56.211 54.840 -0.053 0.000 0.752 134 L CB -0.798 41.229 42.059 -0.052 0.000 0.899 134 L HN 0.247 nan 8.230 nan 0.000 0.433 135 T N -0.454 114.046 114.554 -0.091 0.000 2.708 135 T HA -0.215 4.136 4.350 0.001 0.000 0.266 135 T C 1.945 176.608 174.700 -0.061 0.000 1.037 135 T CA 1.418 63.477 62.100 -0.069 0.000 1.146 135 T CB -0.165 68.651 68.868 -0.087 0.000 0.865 135 T HN 0.207 nan 8.240 nan 0.000 0.435 136 M N 0.998 120.457 119.600 -0.236 0.000 2.082 136 M HA -0.141 4.340 4.480 0.001 0.000 0.258 136 M C 2.713 178.942 176.300 -0.118 0.000 1.071 136 M CA 1.596 56.749 55.300 -0.244 0.000 1.103 136 M CB -0.530 31.824 32.600 -0.409 0.000 1.307 136 M HN 0.168 nan 8.290 nan 0.000 0.409 137 S N 0.189 115.838 115.700 -0.085 0.000 2.368 137 S HA -0.154 4.316 4.470 0.001 0.000 0.225 137 S C 1.603 176.219 174.600 0.027 0.000 1.030 137 S CA 1.302 59.478 58.200 -0.039 0.000 0.999 137 S CB -0.553 62.635 63.200 -0.020 0.000 0.844 137 S HN 0.416 nan 8.310 nan 0.000 0.459 138 F N 2.534 122.458 119.950 -0.043 0.000 2.069 138 F HA -0.201 4.327 4.527 0.001 0.000 0.298 138 F C 2.342 178.137 175.800 -0.008 0.000 1.113 138 F CA 1.344 59.356 58.000 0.019 0.000 1.214 138 F CB -0.654 38.349 39.000 0.005 0.000 0.978 138 F HN 0.184 nan 8.300 nan 0.000 0.474 139 A N -0.410 122.478 122.820 0.115 0.000 1.898 139 A HA -0.234 4.086 4.320 0.001 0.000 0.216 139 A C 2.067 179.531 177.584 -0.201 0.000 1.181 139 A CA 1.666 53.674 52.037 -0.049 0.000 0.620 139 A CB -1.008 17.968 19.000 -0.039 0.000 0.819 139 A HN 0.529 nan 8.150 nan 0.000 0.442 140 Q N -0.344 119.353 119.800 -0.171 0.000 2.124 140 Q HA -0.103 4.237 4.340 0.001 0.000 0.202 140 Q C 1.927 177.794 176.000 -0.222 0.000 0.977 140 Q CA 1.416 57.103 55.803 -0.193 0.000 0.850 140 Q CB -0.131 28.514 28.738 -0.155 0.000 0.901 140 Q HN 0.463 nan 8.270 nan 0.000 0.429 141 R N 0.089 120.439 120.500 -0.251 0.000 2.299 141 R HA 0.072 4.412 4.340 0.001 0.000 0.197 141 R C 0.374 176.499 176.300 -0.293 0.000 0.971 141 R CA 0.217 56.089 56.100 -0.380 0.000 1.030 141 R CB -0.006 29.966 30.300 -0.547 0.000 0.932 141 R HN 0.375 nan 8.270 nan 0.000 0.477 153 N N 1.816 120.546 118.700 0.050 0.000 2.750 153 N HA 0.371 5.112 4.740 0.001 0.000 0.253 153 N C -1.392 174.181 175.510 0.105 0.000 1.408 153 N CA -0.401 52.686 53.050 0.063 0.000 0.780 153 N CB 0.282 38.798 38.487 0.048 0.000 1.191 153 N HN 0.731 nan 8.380 nan 0.000 0.511 154 L N 1.558 122.858 121.223 0.128 0.000 2.305 154 L HA 0.535 4.875 4.340 0.001 0.000 0.281 154 L C 0.466 177.439 176.870 0.172 0.000 1.085 154 L CA -0.321 54.650 54.840 0.219 0.000 0.813 154 L CB 0.972 43.183 42.059 0.252 0.000 1.157 154 L HN 0.553 nan 8.230 nan 0.000 0.436 155 S N 3.528 119.306 115.700 0.130 0.000 2.588 155 S HA 0.726 5.197 4.470 0.001 0.000 0.269 155 S C -1.052 173.414 174.600 -0.222 0.000 1.157 155 S CA -0.902 57.282 58.200 -0.027 0.000 0.824 155 S CB 1.711 64.886 63.200 -0.042 0.000 1.126 155 S HN 0.404 nan 8.310 nan 0.000 0.464 156 I N 1.346 121.767 120.570 -0.248 0.000 2.509 156 I HA 0.626 4.796 4.170 0.001 0.000 0.293 156 I C -1.186 174.819 176.117 -0.187 0.000 1.020 156 I CA -1.144 59.965 61.300 -0.318 0.000 1.088 156 I CB 2.254 40.045 38.000 -0.350 0.000 1.267 156 I HN 0.522 nan 8.210 nan 0.000 0.430 157 V N 5.001 124.813 119.914 -0.170 0.000 2.483 157 V HA 0.407 4.527 4.120 0.001 0.000 0.297 157 V C -0.557 175.477 176.094 -0.100 0.000 1.027 157 V CA -0.794 61.438 62.300 -0.114 0.000 0.855 157 V CB 1.741 33.504 31.823 -0.099 0.000 0.995 157 V HN 0.622 nan 8.190 nan 0.000 0.424 158 N N 4.302 122.954 118.700 -0.079 0.000 2.421 158 N HA 0.430 5.170 4.740 0.001 0.000 0.285 158 N C -0.787 174.689 175.510 -0.057 0.000 1.027 158 N CA -0.599 52.411 53.050 -0.067 0.000 0.918 158 N CB 2.196 40.646 38.487 -0.062 0.000 1.152 158 N HN 0.425 nan 8.380 nan 0.000 0.485 159 L N 2.701 123.894 121.223 -0.050 0.000 2.363 159 L HA 0.215 4.555 4.340 0.001 0.000 0.286 159 L C 0.636 177.473 176.870 -0.056 0.000 1.106 159 L CA -0.026 54.787 54.840 -0.045 0.000 0.859 159 L CB -0.625 41.416 42.059 -0.031 0.000 1.223 159 L HN 0.520 nan 8.230 nan 0.000 0.446 160 C N 2.366 121.628 119.300 -0.064 0.000 2.372 160 C HA 0.467 4.927 4.460 0.001 0.000 0.352 160 C C 0.573 175.513 174.990 -0.082 0.000 2.624 160 C CA -0.493 58.473 59.018 -0.088 0.000 1.817 160 C CB 1.453 29.139 27.740 -0.090 0.000 2.051 160 C HN 0.731 nan 8.230 nan 0.000 0.412 161 D N -1.149 119.192 120.400 -0.098 0.000 2.686 161 D HA 0.459 5.099 4.640 0.001 0.000 0.249 161 D C 0.285 176.540 176.300 -0.074 0.000 1.260 161 D CA -0.254 53.703 54.000 -0.071 0.000 0.910 161 D CB 1.567 42.333 40.800 -0.056 0.000 1.323 161 D HN 0.537 nan 8.370 nan 0.000 0.561 162 A N 4.011 126.796 122.820 -0.058 0.000 2.070 162 A HA -0.097 4.223 4.320 0.001 0.000 0.220 162 A C 1.510 179.069 177.584 -0.041 0.000 1.159 162 A CA 0.968 52.976 52.037 -0.049 0.000 0.656 162 A CB -0.239 18.738 19.000 -0.038 0.000 0.800 162 A HN 0.582 nan 8.150 nan 0.000 0.453 163 M N -0.532 119.045 119.600 -0.038 0.000 2.493 163 M HA 0.151 4.632 4.480 0.001 0.000 0.244 163 M C 1.562 177.856 176.300 -0.009 0.000 1.182 163 M CA 0.036 55.325 55.300 -0.019 0.000 0.981 163 M CB -0.582 32.003 32.600 -0.026 0.000 1.551 163 M HN 0.225 nan 8.290 nan 0.000 0.476 164 V N 1.252 121.137 119.914 -0.048 0.000 2.594 164 V HA -0.206 3.915 4.120 0.001 0.000 0.253 164 V C 1.143 177.248 176.094 0.019 0.000 1.069 164 V CA 1.942 64.198 62.300 -0.073 0.000 1.082 164 V CB -0.092 31.575 31.823 -0.261 0.000 0.680 164 V HN 0.366 nan 8.190 nan 0.000 0.469 165 D N -0.575 119.842 120.400 0.029 0.000 2.340 165 D HA 0.138 4.778 4.640 0.001 0.000 0.217 165 D C 0.480 176.827 176.300 0.078 0.000 1.081 165 D CA 0.208 54.268 54.000 0.100 0.000 0.842 165 D CB 0.416 41.270 40.800 0.090 0.000 0.934 165 D HN 0.538 nan 8.370 nan 0.000 0.511 166 Q N 1.374 121.212 119.800 0.062 0.000 3.122 166 Q HA 0.222 4.562 4.340 0.001 0.000 0.282 166 Q C -2.436 173.603 176.000 0.066 0.000 0.947 166 Q CA -1.413 54.427 55.803 0.062 0.000 0.812 166 Q CB 2.152 30.921 28.738 0.053 0.000 1.333 166 Q HN 0.027 nan 8.270 nan 0.000 0.430 167 P HA 0.043 nan 4.420 nan 0.000 0.272 167 P C -0.394 176.965 177.300 0.098 0.000 1.223 167 P CA -0.267 62.894 63.100 0.102 0.000 0.784 167 P CB 0.911 32.683 31.700 0.121 0.000 0.923 168 C N 3.027 122.386 119.300 0.098 0.000 2.463 168 C HA 0.325 4.785 4.460 0.001 0.000 0.380 168 C C 1.012 176.147 174.990 0.241 0.000 1.264 168 C CA -0.424 58.658 59.018 0.107 0.000 2.161 168 C CB -0.285 27.411 27.740 -0.074 0.000 2.515 168 C HN 0.609 nan 8.230 nan 0.000 0.565 169 M N 3.600 123.330 119.600 0.216 0.000 2.290 169 M HA 0.312 4.792 4.480 0.001 0.000 0.356 169 M C 0.975 177.421 176.300 0.243 0.000 1.448 169 M CA 1.316 56.733 55.300 0.195 0.000 0.993 169 M CB -0.646 32.050 32.600 0.159 0.000 1.934 169 M HN 1.172 nan 8.290 nan 0.000 0.461 170 A N 4.073 126.965 122.820 0.121 0.000 3.080 170 A HA -0.221 4.100 4.320 0.001 0.000 0.254 170 A C 0.328 177.786 177.584 -0.209 0.000 1.277 170 A CA 1.204 53.213 52.037 -0.046 0.000 1.065 170 A CB -2.652 16.271 19.000 -0.129 0.000 1.160 170 A HN 0.789 nan 8.150 nan 0.000 0.886 171 F N 0.705 120.662 119.950 0.012 0.000 2.837 171 F HA 0.297 4.824 4.527 -0.001 0.000 0.298 171 F C 1.762 177.607 175.800 0.074 0.000 1.161 171 F CA 0.741 58.756 58.000 0.024 0.000 1.353 171 F CB 0.319 39.348 39.000 0.048 0.000 0.951 171 F HN 0.172 nan 8.300 nan 0.000 0.508 172 S N 0.421 116.199 115.700 0.130 0.000 2.359 172 S HA -0.217 4.253 4.470 0.001 0.000 0.223 172 S C 2.229 176.882 174.600 0.089 0.000 1.039 172 S CA 1.530 59.788 58.200 0.098 0.000 1.042 172 S CB -0.299 62.927 63.200 0.043 0.000 0.915 172 S HN 0.446 nan 8.310 nan 0.000 0.439 173 L N -0.426 120.831 121.223 0.057 0.000 2.056 173 L HA -0.124 4.216 4.340 0.001 0.000 0.207 173 L C 2.351 179.260 176.870 0.065 0.000 1.078 173 L CA 1.541 56.400 54.840 0.032 0.000 0.749 173 L CB -0.575 41.478 42.059 -0.011 0.000 0.901 173 L HN 0.347 nan 8.230 nan 0.000 0.433 174 Y N 1.200 121.511 120.300 0.018 0.000 2.128 174 Y HA -0.346 4.204 4.550 0.000 0.000 0.284 174 Y C 2.480 178.438 175.900 0.097 0.000 1.154 174 Y CA 2.194 60.343 58.100 0.082 0.000 1.149 174 Y CB -0.334 38.264 38.460 0.230 0.000 0.976 174 Y HN 0.230 nan 8.280 nan 0.000 0.505 175 N N -0.304 118.480 118.700 0.140 0.000 2.120 175 N HA -0.213 4.528 4.740 0.001 0.000 0.188 175 N C 1.766 177.286 175.510 0.016 0.000 1.024 175 N CA 2.069 55.152 53.050 0.056 0.000 0.852 175 N CB -0.278 38.311 38.487 0.170 0.000 1.003 175 N HN 0.449 nan 8.380 nan 0.000 0.424 176 M N -0.765 118.850 119.600 0.024 0.000 2.117 176 M HA -0.033 4.447 4.480 0.001 0.000 0.262 176 M C 2.200 178.486 176.300 -0.023 0.000 1.065 176 M CA 1.671 56.978 55.300 0.012 0.000 1.114 176 M CB -0.554 32.043 32.600 -0.004 0.000 1.361 176 M HN 0.317 nan 8.290 nan 0.000 0.408 177 G N 0.448 109.199 108.800 -0.083 0.000 2.421 177 G HA2 -0.190 3.770 3.960 0.001 0.000 0.216 177 G HA3 -0.190 3.770 3.960 0.001 0.000 0.216 177 G C 1.665 176.470 174.900 -0.158 0.000 1.171 177 G CA 0.750 45.781 45.100 -0.116 0.000 0.775 177 G HN 0.232 nan 8.290 nan 0.000 0.543 178 K N 0.050 120.284 120.400 -0.276 0.000 2.148 178 K HA -0.025 4.296 4.320 0.001 0.000 0.204 178 K C 2.067 178.568 176.600 -0.165 0.000 1.050 178 K CA 0.600 56.723 56.287 -0.274 0.000 0.942 178 K CB -0.530 31.716 32.500 -0.424 0.000 0.724 178 K HN 0.366 nan 8.250 nan 0.000 0.446 179 H N 0.656 119.650 119.070 -0.127 0.000 2.357 179 H HA 0.014 4.571 4.556 0.002 0.000 0.301 179 H C 1.839 177.125 175.328 -0.070 0.000 1.082 179 H CA 1.542 57.542 56.048 -0.079 0.000 1.342 179 H CB 0.197 29.924 29.762 -0.058 0.000 1.389 179 H HN 0.160 nan 8.280 nan 0.000 0.511 180 A N 0.897 123.750 122.820 0.054 0.000 1.940 180 A HA -0.162 4.159 4.320 0.001 0.000 0.219 180 A C 2.504 180.078 177.584 -0.015 0.000 1.176 180 A CA 1.397 53.436 52.037 0.004 0.000 0.631 180 A CB -0.772 18.210 19.000 -0.029 0.000 0.814 180 A HN 0.341 nan 8.150 nan 0.000 0.446 181 L N -0.152 121.045 121.223 -0.042 0.000 2.083 181 L HA -0.099 4.241 4.340 0.001 0.000 0.209 181 L C 2.403 179.246 176.870 -0.045 0.000 1.083 181 L CA 1.668 56.479 54.840 -0.047 0.000 0.752 181 L CB -0.458 41.554 42.059 -0.077 0.000 0.899 181 L HN 0.171 nan 8.230 nan 0.000 0.433 182 V N -0.095 119.781 119.914 -0.063 0.000 2.287 182 V HA -0.252 3.868 4.120 0.001 0.000 0.248 182 V C 2.624 178.709 176.094 -0.015 0.000 1.053 182 V CA 1.870 64.135 62.300 -0.058 0.000 1.027 182 V CB -1.719 30.040 31.823 -0.105 0.000 0.646 182 V HN 0.610 nan 8.190 nan 0.000 0.447 183 G N -0.071 108.734 108.800 0.009 0.000 2.476 183 G HA2 -0.295 3.665 3.960 0.001 0.000 0.218 183 G HA3 -0.295 3.665 3.960 0.001 0.000 0.218 183 G C 1.596 176.504 174.900 0.014 0.000 1.164 183 G CA 1.327 46.437 45.100 0.015 0.000 0.768 183 G HN 0.447 nan 8.290 nan 0.000 0.560 184 L N 0.966 122.198 121.223 0.015 0.000 2.046 184 L HA -0.022 4.318 4.340 0.001 0.000 0.208 184 L C 2.928 179.816 176.870 0.030 0.000 1.077 184 L CA 2.725 57.592 54.840 0.044 0.000 0.747 184 L CB -1.058 41.038 42.059 0.061 0.000 0.896 184 L HN 0.210 nan 8.230 nan 0.000 0.432 185 T N -0.568 113.987 114.554 0.003 0.000 2.684 185 T HA -0.247 4.104 4.350 0.001 0.000 0.267 185 T C 1.820 176.518 174.700 -0.005 0.000 1.036 185 T CA 2.029 64.122 62.100 -0.012 0.000 1.148 185 T CB -0.251 68.600 68.868 -0.028 0.000 0.863 185 T HN 0.507 nan 8.240 nan 0.000 0.436 186 Q N 0.497 120.297 119.800 -0.001 0.000 2.049 186 Q HA -0.018 4.323 4.340 0.001 0.000 0.198 186 Q C 2.830 178.837 176.000 0.012 0.000 0.971 186 Q CA 1.284 57.088 55.803 0.002 0.000 0.833 186 Q CB -0.191 28.548 28.738 0.002 0.000 0.896 186 Q HN 0.371 nan 8.270 nan 0.000 0.434 187 S N 0.932 116.646 115.700 0.024 0.000 2.353 187 S HA -0.195 4.275 4.470 0.001 0.000 0.222 187 S C 2.078 176.708 174.600 0.050 0.000 1.035 187 S CA 1.237 59.460 58.200 0.038 0.000 1.025 187 S CB -0.334 62.896 63.200 0.051 0.000 0.902 187 S HN 0.511 nan 8.310 nan 0.000 0.440 188 A N 1.336 124.188 122.820 0.054 0.000 1.969 188 A HA 0.192 4.513 4.320 0.001 0.000 0.218 188 A C 2.323 179.933 177.584 0.043 0.000 1.169 188 A CA 1.575 53.647 52.037 0.058 0.000 0.635 188 A CB -1.004 18.025 19.000 0.047 0.000 0.810 188 A HN 0.503 nan 8.150 nan 0.000 0.445 189 A N 0.036 122.867 122.820 0.019 0.000 1.883 189 A HA -0.120 4.201 4.320 0.001 0.000 0.217 189 A C 2.179 179.767 177.584 0.006 0.000 1.186 189 A CA 1.648 53.687 52.037 0.003 0.000 0.624 189 A CB -0.614 18.376 19.000 -0.017 0.000 0.822 189 A HN 0.475 nan 8.150 nan 0.000 0.444 190 L N -1.292 119.936 121.223 0.009 0.000 2.027 190 L HA -0.157 4.183 4.340 0.001 0.000 0.206 190 L C 2.696 179.579 176.870 0.022 0.000 1.074 190 L CA 1.821 56.663 54.840 0.004 0.000 0.745 190 L CB -0.587 41.475 42.059 0.005 0.000 0.898 190 L HN 0.598 nan 8.230 nan 0.000 0.433 191 E N 0.496 120.728 120.200 0.053 0.000 2.150 191 E HA -0.173 4.178 4.350 0.001 0.000 0.193 191 E C 2.101 178.797 176.600 0.159 0.000 0.985 191 E CA 0.828 57.283 56.400 0.092 0.000 0.814 191 E CB 0.153 29.917 29.700 0.107 0.000 0.752 191 E HN 0.468 nan 8.360 nan 0.000 0.466 192 L N -0.363 120.956 121.223 0.160 0.000 2.585 192 L HA 0.243 4.583 4.340 0.001 0.000 0.226 192 L C 2.330 179.303 176.870 0.171 0.000 1.113 192 L CA 0.248 55.255 54.840 0.278 0.000 0.876 192 L CB -0.019 42.172 42.059 0.219 0.000 1.072 192 L HN 0.124 nan 8.230 nan 0.000 0.468 193 A N 1.697 124.545 122.820 0.046 0.000 1.903 193 A HA -0.180 4.140 4.320 0.001 0.000 0.219 193 A C -0.049 177.487 177.584 -0.080 0.000 1.191 193 A CA 1.972 53.997 52.037 -0.020 0.000 0.638 193 A CB -1.812 17.157 19.000 -0.051 0.000 0.823 193 A HN 0.288 nan 8.150 nan 0.000 0.451 194 P HA -0.125 nan 4.420 nan 0.000 0.221 194 P C 0.357 177.405 177.300 -0.420 0.000 1.145 194 P CA 1.043 63.919 63.100 -0.373 0.000 0.795 194 P CB -0.184 31.160 31.700 -0.593 0.000 0.775 195 Y N -2.135 118.174 120.300 0.015 0.000 2.457 195 Y HA 0.377 4.927 4.550 0.000 0.000 0.263 195 Y C 1.810 177.727 175.900 0.029 0.000 1.164 195 Y CA 0.144 58.256 58.100 0.021 0.000 1.274 195 Y CB -0.421 38.055 38.460 0.026 0.000 1.097 195 Y HN -0.058 nan 8.280 nan 0.000 0.523 196 G N 1.324 110.188 108.800 0.107 0.000 2.153 196 G HA2 -0.315 3.646 3.960 0.001 0.000 0.252 196 G HA3 -0.315 3.646 3.960 0.001 0.000 0.252 196 G C -0.076 174.889 174.900 0.108 0.000 0.994 196 G CA 0.062 45.211 45.100 0.081 0.000 0.698 196 G HN 0.379 nan 8.290 nan 0.000 0.521 197 I N 0.997 121.657 120.570 0.151 0.000 2.304 197 I HA 0.357 4.527 4.170 0.001 0.000 0.291 197 I C 1.020 177.189 176.117 0.085 0.000 1.018 197 I CA -0.716 60.683 61.300 0.165 0.000 1.260 197 I CB 0.810 38.964 38.000 0.258 0.000 1.390 197 I HN 0.044 nan 8.210 nan 0.000 0.475 198 R N 4.854 125.378 120.500 0.040 0.000 2.500 198 R HA 0.671 5.012 4.340 0.001 0.000 0.275 198 R C -1.018 175.262 176.300 -0.034 0.000 1.051 198 R CA -0.672 55.421 56.100 -0.012 0.000 1.088 198 R CB 1.598 31.876 30.300 -0.037 0.000 1.063 198 R HN 0.335 nan 8.270 nan 0.000 0.511 199 V N 3.114 123.002 119.914 -0.043 0.000 2.524 199 V HA 0.343 4.463 4.120 0.001 0.000 0.297 199 V C -0.638 175.423 176.094 -0.054 0.000 1.035 199 V CA -0.882 61.383 62.300 -0.059 0.000 0.867 199 V CB 1.497 33.296 31.823 -0.040 0.000 1.004 199 V HN 0.799 nan 8.190 nan 0.000 0.426 200 N N 2.077 120.739 118.700 -0.063 0.000 2.761 200 N HA 0.772 5.513 4.740 0.001 0.000 0.283 200 N C -0.318 175.163 175.510 -0.048 0.000 1.377 200 N CA -0.379 52.642 53.050 -0.048 0.000 0.791 200 N CB 2.839 41.299 38.487 -0.046 0.000 1.540 200 N HN 0.788 nan 8.380 nan 0.000 0.539 201 G N -0.565 108.216 108.800 -0.033 0.000 2.574 201 G HA2 0.607 4.567 3.960 0.001 0.000 0.299 201 G HA3 0.607 4.567 3.960 0.001 0.000 0.299 201 G C -1.395 173.493 174.900 -0.020 0.000 1.298 201 G CA -0.322 44.757 45.100 -0.036 0.000 0.952 201 G HN 0.250 nan 8.290 nan 0.000 0.477 202 V N 0.368 120.266 119.914 -0.026 0.000 2.531 202 V HA 0.714 4.835 4.120 0.001 0.000 0.301 202 V C 0.025 176.101 176.094 -0.030 0.000 1.034 202 V CA -0.697 61.594 62.300 -0.016 0.000 0.865 202 V CB 1.637 33.454 31.823 -0.009 0.000 0.995 202 V HN 1.176 nan 8.190 nan 0.000 0.424 203 A N 7.242 130.044 122.820 -0.030 0.000 2.431 203 A HA 0.836 5.157 4.320 0.001 0.000 0.318 203 A C -2.806 174.753 177.584 -0.041 0.000 1.330 203 A CA -1.620 50.392 52.037 -0.043 0.000 0.804 203 A CB 0.678 19.649 19.000 -0.048 0.000 1.135 203 A HN 0.588 nan 8.150 nan 0.000 0.483 204 P HA 0.312 nan 4.420 nan 0.000 0.274 204 P C 0.981 178.245 177.300 -0.060 0.000 1.237 204 P CA 0.190 63.259 63.100 -0.052 0.000 0.793 204 P CB 1.322 32.984 31.700 -0.063 0.000 0.977 205 G N 0.186 108.952 108.800 -0.057 0.000 2.728 205 G HA2 0.231 4.192 3.960 0.001 0.000 0.223 205 G HA3 0.231 4.192 3.960 0.001 0.000 0.223 205 G C -0.415 174.433 174.900 -0.087 0.000 1.379 205 G CA 0.309 45.373 45.100 -0.060 0.000 0.870 205 G HN 0.528 nan 8.290 nan 0.000 0.591 206 V N 0.242 120.115 119.914 -0.068 0.000 2.638 206 V HA 0.721 4.842 4.120 0.001 0.000 0.306 206 V C -0.876 175.183 176.094 -0.058 0.000 1.052 206 V CA -0.533 61.718 62.300 -0.083 0.000 0.885 206 V CB 1.896 33.683 31.823 -0.061 0.000 0.999 206 V HN 0.407 nan 8.190 nan 0.000 0.424 207 S N 4.331 119.987 115.700 -0.073 0.000 2.726 207 S HA 0.697 5.168 4.470 0.001 0.000 0.308 207 S C -0.845 173.731 174.600 -0.041 0.000 1.115 207 S CA -0.824 57.345 58.200 -0.051 0.000 0.965 207 S CB 1.217 64.382 63.200 -0.060 0.000 1.145 207 S HN 1.332 nan 8.310 nan 0.000 0.532 208 L N 1.674 122.882 121.223 -0.025 0.000 3.409 208 L HA -0.064 4.277 4.340 0.001 0.000 0.366 208 L C -0.461 176.401 176.870 -0.014 0.000 0.947 208 L CA 0.731 55.562 54.840 -0.014 0.000 0.866 208 L CB -2.182 39.870 42.059 -0.012 0.000 1.397 208 L HN 0.383 nan 8.230 nan 0.000 0.622 209 L N 5.175 126.400 121.223 0.003 0.000 2.397 209 L HA 0.415 4.755 4.340 0.001 0.000 0.271 209 L C -1.604 175.279 176.870 0.021 0.000 1.148 209 L CA -1.759 53.089 54.840 0.013 0.000 0.825 209 L CB 0.476 42.562 42.059 0.046 0.000 1.117 209 L HN 0.436 nan 8.230 nan 0.000 0.456 210 P HA -0.090 nan 4.420 nan 0.000 0.261 210 P C 0.770 178.090 177.300 0.034 0.000 1.183 210 P CA 0.148 63.266 63.100 0.029 0.000 0.761 210 P CB 0.741 32.465 31.700 0.039 0.000 0.785 211 V N 4.043 123.973 119.914 0.027 0.000 2.546 211 V HA -0.313 3.808 4.120 0.001 0.000 0.254 211 V C 1.883 177.995 176.094 0.030 0.000 1.076 211 V CA 2.749 65.064 62.300 0.025 0.000 1.087 211 V CB -1.076 30.758 31.823 0.018 0.000 0.674 211 V HN 0.668 nan 8.190 nan 0.000 0.470 212 A N -0.755 122.084 122.820 0.032 0.000 2.066 212 A HA 0.103 4.424 4.320 0.001 0.000 0.218 212 A C 1.501 179.112 177.584 0.044 0.000 1.157 212 A CA 0.882 52.939 52.037 0.034 0.000 0.670 212 A CB -0.366 18.654 19.000 0.033 0.000 0.804 212 A HN 0.634 nan 8.150 nan 0.000 0.453 213 M N 0.801 120.434 119.600 0.055 0.000 2.252 213 M HA 0.298 4.779 4.480 0.001 0.000 0.329 213 M C 0.733 177.073 176.300 0.066 0.000 1.101 213 M CA 0.230 55.574 55.300 0.073 0.000 1.117 213 M CB 0.362 33.020 32.600 0.096 0.000 1.563 213 M HN 0.305 nan 8.290 nan 0.000 0.445 214 G N 3.147 111.988 108.800 0.068 0.000 2.414 214 G HA2 0.009 3.970 3.960 0.001 0.000 0.236 214 G HA3 0.009 3.970 3.960 0.001 0.000 0.236 214 G C 0.539 175.466 174.900 0.046 0.000 1.293 214 G CA -0.522 44.608 45.100 0.050 0.000 0.869 214 G HN 0.917 nan 8.290 nan 0.000 0.556 215 E N 0.879 121.096 120.200 0.029 0.000 2.058 215 E HA -0.180 4.170 4.350 0.001 0.000 0.194 215 E C 2.087 178.692 176.600 0.008 0.000 0.997 215 E CA 1.338 57.750 56.400 0.020 0.000 0.801 215 E CB -0.180 29.527 29.700 0.011 0.000 0.746 215 E HN 0.877 nan 8.360 nan 0.000 0.450 216 E N 0.703 120.902 120.200 -0.002 0.000 2.058 216 E HA -0.229 4.122 4.350 0.001 0.000 0.194 216 E C 2.082 178.651 176.600 -0.051 0.000 0.997 216 E CA 1.281 57.664 56.400 -0.028 0.000 0.801 216 E CB 0.007 29.690 29.700 -0.027 0.000 0.746 216 E HN 0.249 nan 8.360 nan 0.000 0.450 217 E N 0.099 120.292 120.200 -0.012 0.000 2.107 217 E HA -0.165 4.185 4.350 0.001 0.000 0.191 217 E C 2.017 178.654 176.600 0.063 0.000 0.982 217 E CA 0.770 57.168 56.400 -0.004 0.000 0.809 217 E CB 0.166 29.947 29.700 0.135 0.000 0.756 217 E HN 0.160 nan 8.360 nan 0.000 0.459 218 K N 0.528 120.989 120.400 0.101 0.000 2.057 218 K HA -0.191 4.130 4.320 0.001 0.000 0.207 218 K C 1.942 178.583 176.600 0.069 0.000 1.049 218 K CA 1.633 57.997 56.287 0.128 0.000 0.931 218 K CB -0.199 32.352 32.500 0.084 0.000 0.714 218 K HN 0.111 nan 8.250 nan 0.000 0.440 219 D N 1.039 121.441 120.400 0.004 0.000 2.097 219 D HA -0.186 4.454 4.640 0.001 0.000 0.195 219 D C 1.917 178.169 176.300 -0.081 0.000 0.989 219 D CA 1.429 55.412 54.000 -0.027 0.000 0.827 219 D CB 0.126 40.903 40.800 -0.038 0.000 0.966 219 D HN 0.031 nan 8.370 nan 0.000 0.456 220 K N -0.772 119.514 120.400 -0.191 0.000 2.044 220 K HA -0.184 4.137 4.320 0.001 0.000 0.210 220 K C 2.039 178.411 176.600 -0.380 0.000 1.049 220 K CA 1.811 57.861 56.287 -0.395 0.000 0.927 220 K CB -0.284 31.800 32.500 -0.693 0.000 0.713 220 K HN 0.354 nan 8.250 nan 0.000 0.443 221 W N 0.311 121.610 121.300 -0.002 0.000 2.453 221 W HA 0.055 4.714 4.660 -0.001 0.000 0.289 221 W C 2.309 178.819 176.519 -0.014 0.000 1.215 221 W CA 0.040 57.380 57.345 -0.009 0.000 1.297 221 W CB -0.035 29.419 29.460 -0.010 0.000 1.113 221 W HN -0.007 nan 8.180 nan 0.000 0.551 222 R N 0.925 121.526 120.500 0.169 0.000 2.091 222 R HA -0.185 4.155 4.340 0.001 0.000 0.238 222 R C 2.080 178.409 176.300 0.049 0.000 1.136 222 R CA 1.954 58.108 56.100 0.090 0.000 0.959 222 R CB -0.541 29.793 30.300 0.056 0.000 0.856 222 R HN 0.183 nan 8.270 nan 0.000 0.437 223 R N 1.259 121.770 120.500 0.017 0.000 2.285 223 R HA -0.056 4.285 4.340 0.001 0.000 0.213 223 R C 1.365 177.664 176.300 -0.001 0.000 1.068 223 R CA 1.272 57.368 56.100 -0.007 0.000 1.004 223 R CB -0.331 29.947 30.300 -0.036 0.000 0.873 223 R HN 0.122 nan 8.270 nan 0.000 0.467 224 K N 0.571 120.988 120.400 0.028 0.000 2.366 224 K HA 0.095 4.415 4.320 0.001 0.000 0.198 224 K C -0.175 176.441 176.600 0.027 0.000 1.044 224 K CA 0.483 56.792 56.287 0.037 0.000 0.973 224 K CB 0.320 32.883 32.500 0.104 0.000 0.767 224 K HN -0.007 nan 8.250 nan 0.000 0.475 225 V N 3.417 123.349 119.914 0.030 0.000 2.415 225 V HA 0.027 4.147 4.120 0.001 0.000 0.267 225 V C -1.671 174.423 176.094 0.000 0.000 1.042 225 V CA -1.073 61.236 62.300 0.016 0.000 1.000 225 V CB 0.925 32.759 31.823 0.020 0.000 1.015 225 V HN 0.026 nan 8.190 nan 0.000 0.478 226 P HA -0.123 nan 4.420 nan 0.000 0.216 226 P C 0.562 177.855 177.300 -0.011 0.000 1.153 226 P CA 0.729 63.820 63.100 -0.015 0.000 0.858 226 P CB 0.188 31.876 31.700 -0.020 0.000 0.789 227 L N -0.421 120.797 121.223 -0.009 0.000 2.356 227 L HA 0.449 4.789 4.340 0.001 0.000 0.282 227 L C 1.123 177.989 176.870 -0.007 0.000 1.132 227 L CA 0.484 55.318 54.840 -0.009 0.000 0.923 227 L CB -1.052 41.000 42.059 -0.011 0.000 1.278 227 L HN 0.310 nan 8.230 nan 0.000 0.436 228 G N 2.898 111.694 108.800 -0.006 0.000 2.199 228 G HA2 -0.284 3.676 3.960 0.001 0.000 0.254 228 G HA3 -0.284 3.676 3.960 0.001 0.000 0.254 228 G C 0.626 175.525 174.900 -0.001 0.000 0.982 228 G CA -0.008 45.089 45.100 -0.004 0.000 0.632 228 G HN 0.584 nan 8.290 nan 0.000 0.529 229 R N -0.980 119.520 120.500 -0.000 0.000 3.416 229 R HA -0.215 4.125 4.340 0.001 0.000 0.263 229 R C 0.728 177.034 176.300 0.010 0.000 1.053 229 R CA 2.058 58.160 56.100 0.004 0.000 0.705 229 R CB -2.327 27.972 30.300 -0.002 0.000 1.124 229 R HN 1.260 nan 8.270 nan 0.000 0.444 230 R N -0.875 119.632 120.500 0.012 0.000 2.739 230 R HA 0.408 4.749 4.340 0.001 0.000 0.271 230 R C -0.124 176.185 176.300 0.015 0.000 1.010 230 R CA -1.212 54.897 56.100 0.015 0.000 0.897 230 R CB 1.450 31.755 30.300 0.008 0.000 1.236 230 R HN 0.040 nan 8.270 nan 0.000 0.466 231 E N 1.826 122.036 120.200 0.017 0.000 2.371 231 E HA 0.330 4.680 4.350 0.001 0.000 0.257 231 E C -0.467 176.131 176.600 -0.003 0.000 1.134 231 E CA -0.436 55.968 56.400 0.008 0.000 0.919 231 E CB 0.950 30.654 29.700 0.007 0.000 1.025 231 E HN 0.656 nan 8.360 nan 0.000 0.438 232 A N 1.922 124.735 122.820 -0.012 0.000 2.445 232 A HA 0.267 4.588 4.320 0.001 0.000 0.242 232 A C 0.513 178.089 177.584 -0.013 0.000 1.075 232 A CA 0.077 52.105 52.037 -0.014 0.000 0.777 232 A CB -0.016 18.971 19.000 -0.021 0.000 1.013 232 A HN 0.741 nan 8.150 nan 0.000 0.493 233 S N 1.173 116.866 115.700 -0.010 0.000 2.603 233 S HA 0.446 4.916 4.470 0.001 0.000 0.268 233 S C 1.267 175.860 174.600 -0.012 0.000 1.317 233 S CA -0.130 58.065 58.200 -0.009 0.000 1.012 233 S CB 1.129 64.326 63.200 -0.005 0.000 0.926 233 S HN 1.632 nan 8.310 nan 0.000 0.539 234 A N 1.208 124.021 122.820 -0.011 0.000 1.940 234 A HA -0.074 4.246 4.320 0.001 0.000 0.219 234 A C 1.978 179.557 177.584 -0.007 0.000 1.176 234 A CA 1.798 53.828 52.037 -0.011 0.000 0.631 234 A CB -1.138 17.857 19.000 -0.009 0.000 0.814 234 A HN 0.899 nan 8.150 nan 0.000 0.446 235 E N -0.013 120.185 120.200 -0.003 0.000 2.110 235 E HA -0.183 4.168 4.350 0.001 0.000 0.193 235 E C 2.167 178.767 176.600 0.000 0.000 0.988 235 E CA 1.484 57.885 56.400 0.001 0.000 0.804 235 E CB -0.286 29.416 29.700 0.003 0.000 0.745 235 E HN 0.767 nan 8.360 nan 0.000 0.458 236 Q N -0.262 119.536 119.800 -0.004 0.000 2.119 236 Q HA -0.108 4.233 4.340 0.001 0.000 0.201 236 Q C 1.900 177.897 176.000 -0.006 0.000 0.972 236 Q CA 0.786 56.585 55.803 -0.006 0.000 0.847 236 Q CB 0.008 28.740 28.738 -0.011 0.000 0.903 236 Q HN 0.280 nan 8.270 nan 0.000 0.433 237 I N 0.663 121.228 120.570 -0.009 0.000 2.202 237 I HA -0.211 3.960 4.170 0.001 0.000 0.242 237 I C 2.375 178.491 176.117 -0.002 0.000 1.091 237 I CA 1.288 62.583 61.300 -0.010 0.000 1.368 237 I CB -1.577 36.411 38.000 -0.018 0.000 1.058 237 I HN 0.117 nan 8.210 nan 0.000 0.410 238 A N 0.715 123.534 122.820 -0.001 0.000 1.940 238 A HA -0.243 4.077 4.320 0.001 0.000 0.219 238 A C 1.996 179.589 177.584 0.016 0.000 1.176 238 A CA 2.027 54.065 52.037 0.001 0.000 0.631 238 A CB -0.682 18.319 19.000 0.001 0.000 0.814 238 A HN 0.369 nan 8.150 nan 0.000 0.446 239 D N -0.028 120.384 120.400 0.021 0.000 2.158 239 D HA -0.112 4.528 4.640 0.001 0.000 0.197 239 D C 2.190 178.534 176.300 0.072 0.000 0.995 239 D CA 1.602 55.624 54.000 0.038 0.000 0.846 239 D CB -0.334 40.478 40.800 0.019 0.000 0.941 239 D HN 0.462 nan 8.370 nan 0.000 0.456 240 A N 0.348 123.204 122.820 0.060 0.000 1.929 240 A HA -0.076 4.244 4.320 0.001 0.000 0.216 240 A C 2.534 180.193 177.584 0.124 0.000 1.176 240 A CA 0.866 52.968 52.037 0.108 0.000 0.628 240 A CB -0.548 18.489 19.000 0.061 0.000 0.816 240 A HN 0.133 nan 8.150 nan 0.000 0.444 241 V N 0.760 120.704 119.914 0.050 0.000 2.287 241 V HA -0.264 3.857 4.120 0.001 0.000 0.248 241 V C 2.434 178.528 176.094 0.000 0.000 1.053 241 V CA 1.781 64.084 62.300 0.006 0.000 1.027 241 V CB -0.728 31.077 31.823 -0.030 0.000 0.646 241 V HN 0.500 nan 8.190 nan 0.000 0.447 242 I N -0.268 120.318 120.570 0.026 0.000 2.208 242 I HA -0.260 3.910 4.170 0.001 0.000 0.245 242 I C 2.371 178.534 176.117 0.078 0.000 1.097 242 I CA 1.923 63.244 61.300 0.035 0.000 1.363 242 I CB -1.254 36.781 38.000 0.058 0.000 1.051 242 I HN 0.401 nan 8.210 nan 0.000 0.413 243 F N 1.810 121.758 119.950 -0.004 0.000 2.069 243 F HA -0.212 4.315 4.527 0.000 0.000 0.298 243 F C 2.383 178.186 175.800 0.006 0.000 1.113 243 F CA 1.665 59.667 58.000 0.005 0.000 1.214 243 F CB -0.630 38.371 39.000 0.002 0.000 0.978 243 F HN -0.070 nan 8.300 nan 0.000 0.474 244 L N 0.244 121.333 121.223 -0.222 0.000 2.131 244 L HA -0.166 4.174 4.340 0.001 0.000 0.210 244 L C 2.388 179.108 176.870 -0.249 0.000 1.092 244 L CA 1.273 55.917 54.840 -0.325 0.000 0.759 244 L CB -0.747 41.247 42.059 -0.109 0.000 0.903 244 L HN 0.324 nan 8.230 nan 0.000 0.435 245 V N -3.950 115.870 119.914 -0.156 0.000 3.406 245 V HA 0.066 4.187 4.120 0.001 0.000 0.263 245 V C 1.389 177.459 176.094 -0.042 0.000 1.172 245 V CA 0.283 62.527 62.300 -0.092 0.000 1.140 245 V CB -0.575 31.185 31.823 -0.104 0.000 0.784 245 V HN 0.391 nan 8.190 nan 0.000 0.467 246 S N 0.710 116.353 115.700 -0.096 0.000 2.645 246 S HA 0.533 5.003 4.470 0.001 0.000 0.266 246 S C 1.427 175.985 174.600 -0.070 0.000 1.258 246 S CA 0.189 58.364 58.200 -0.041 0.000 0.990 246 S CB 0.993 64.181 63.200 -0.019 0.000 0.967 246 S HN 0.614 nan 8.310 nan 0.000 0.556 247 G N 0.216 109.004 108.800 -0.020 0.000 2.559 247 G HA2 -0.037 3.923 3.960 0.001 0.000 0.216 247 G HA3 -0.037 3.923 3.960 0.001 0.000 0.216 247 G C 1.049 175.937 174.900 -0.019 0.000 1.126 247 G CA 0.388 45.480 45.100 -0.014 0.000 0.778 247 G HN 0.694 nan 8.290 nan 0.000 0.543 248 S N 0.034 115.716 115.700 -0.030 0.000 2.603 248 S HA 0.320 4.790 4.470 0.001 0.000 0.220 248 S C 1.671 176.217 174.600 -0.091 0.000 0.967 248 S CA 0.490 58.706 58.200 0.027 0.000 0.920 248 S CB 0.301 63.617 63.200 0.193 0.000 0.773 248 S HN 0.523 nan 8.310 nan 0.000 0.529 249 A N 0.356 123.009 122.820 -0.278 0.000 2.616 249 A HA 0.307 4.627 4.320 0.001 0.000 0.294 249 A C 1.383 178.889 177.584 -0.130 0.000 1.091 249 A CA -0.374 51.448 52.037 -0.358 0.000 0.971 249 A CB 0.160 18.688 19.000 -0.787 0.000 1.222 249 A HN 0.141 nan 8.150 nan 0.000 0.521 250 Q N -1.213 118.567 119.800 -0.033 0.000 2.291 250 Q HA -0.140 4.200 4.340 0.001 0.000 0.206 250 Q C 0.759 176.813 176.000 0.090 0.000 0.976 250 Q CA 1.333 57.150 55.803 0.023 0.000 0.875 250 Q CB -0.244 28.521 28.738 0.046 0.000 0.927 250 Q HN 0.850 nan 8.270 nan 0.000 0.450 251 Y N -0.108 120.175 120.300 -0.028 0.000 2.458 251 Y HA 0.260 4.810 4.550 0.001 0.000 0.256 251 Y C 0.298 176.191 175.900 -0.011 0.000 1.159 251 Y CA -0.391 57.703 58.100 -0.011 0.000 1.261 251 Y CB 0.628 39.090 38.460 0.003 0.000 1.119 251 Y HN -0.112 nan 8.280 nan 0.000 0.524 252 I N 1.050 121.629 120.570 0.015 0.000 2.312 252 I HA 0.232 4.402 4.170 0.001 0.000 0.291 252 I C 0.071 176.142 176.117 -0.075 0.000 1.031 252 I CA -0.041 61.246 61.300 -0.022 0.000 1.293 252 I CB 1.105 39.102 38.000 -0.005 0.000 1.403 252 I HN -0.069 nan 8.210 nan 0.000 0.484 253 T N 3.639 118.138 114.554 -0.093 0.000 2.956 253 T HA 0.538 4.888 4.350 0.001 0.000 0.312 253 T C 0.414 175.078 174.700 -0.059 0.000 1.151 253 T CA 0.304 62.357 62.100 -0.079 0.000 1.024 253 T CB 1.484 70.296 68.868 -0.093 0.000 1.140 253 T HN 0.935 nan 8.240 nan 0.000 0.473 254 G N 2.441 111.216 108.800 -0.041 0.000 2.143 254 G HA2 -0.208 3.753 3.960 0.001 0.000 0.248 254 G HA3 -0.208 3.753 3.960 0.001 0.000 0.248 254 G C 0.124 175.013 174.900 -0.018 0.000 0.991 254 G CA 0.425 45.508 45.100 -0.028 0.000 0.689 254 G HN 0.944 nan 8.290 nan 0.000 0.522 255 S N -0.368 115.324 115.700 -0.013 0.000 2.541 255 S HA 0.726 5.197 4.470 0.001 0.000 0.283 255 S C 0.196 174.798 174.600 0.003 0.000 1.196 255 S CA -0.397 57.806 58.200 0.005 0.000 1.062 255 S CB 1.545 64.763 63.200 0.030 0.000 1.009 255 S HN 0.371 nan 8.310 nan 0.000 0.502 256 I N 3.279 123.850 120.570 0.001 0.000 2.382 256 I HA 0.369 4.540 4.170 0.001 0.000 0.285 256 I C -0.714 175.405 176.117 0.004 0.000 1.007 256 I CA -0.298 60.998 61.300 -0.007 0.000 1.142 256 I CB 1.006 38.989 38.000 -0.029 0.000 1.289 256 I HN 0.456 nan 8.210 nan 0.000 0.453 257 I N 6.785 127.366 120.570 0.018 0.000 2.312 257 I HA 0.207 4.377 4.170 0.001 0.000 0.291 257 I C 0.339 176.457 176.117 0.002 0.000 1.031 257 I CA -0.586 60.729 61.300 0.024 0.000 1.293 257 I CB 0.477 38.512 38.000 0.059 0.000 1.403 257 I HN 0.445 nan 8.210 nan 0.000 0.484 258 K N 5.276 125.671 120.400 -0.007 0.000 2.368 258 K HA 0.284 4.604 4.320 0.001 0.000 0.282 258 K C -0.523 176.067 176.600 -0.017 0.000 1.035 258 K CA -0.179 56.098 56.287 -0.017 0.000 0.973 258 K CB 1.249 33.738 32.500 -0.018 0.000 0.957 258 K HN 0.368 nan 8.250 nan 0.000 0.474 259 V N 4.241 124.143 119.914 -0.020 0.000 2.320 259 V HA 0.043 4.163 4.120 0.001 0.000 0.257 259 V C -0.261 175.819 176.094 -0.024 0.000 0.996 259 V CA -0.438 61.849 62.300 -0.021 0.000 0.928 259 V CB 0.325 32.137 31.823 -0.018 0.000 1.169 259 V HN 0.887 nan 8.190 nan 0.000 0.475 260 D N 1.182 121.568 120.400 -0.022 0.000 2.539 260 D HA 0.152 4.793 4.640 0.001 0.000 0.232 260 D C 1.365 177.655 176.300 -0.016 0.000 1.256 260 D CA 0.363 54.350 54.000 -0.022 0.000 0.810 260 D CB 0.644 41.431 40.800 -0.023 0.000 1.090 260 D HN 0.560 nan 8.370 nan 0.000 0.519 261 G N 0.541 109.331 108.800 -0.016 0.000 2.233 261 G HA2 -0.100 3.860 3.960 0.001 0.000 0.270 261 G HA3 -0.100 3.860 3.960 0.001 0.000 0.270 261 G C 1.262 176.155 174.900 -0.012 0.000 1.011 261 G CA 0.829 45.921 45.100 -0.013 0.000 0.762 261 G HN 1.467 nan 8.290 nan 0.000 0.511 262 G N -1.885 106.907 108.800 -0.012 0.000 2.175 262 G HA2 -0.150 3.810 3.960 0.001 0.000 0.244 262 G HA3 -0.150 3.810 3.960 0.001 0.000 0.244 262 G C 1.164 176.058 174.900 -0.010 0.000 0.982 262 G CA 1.006 46.099 45.100 -0.012 0.000 0.641 262 G HN 1.549 nan 8.290 nan 0.000 0.527 263 L N 2.266 123.485 121.223 -0.007 0.000 2.043 263 L HA -0.030 4.311 4.340 0.001 0.000 0.212 263 L C 2.937 179.808 176.870 0.002 0.000 1.075 263 L CA 3.460 58.300 54.840 0.000 0.000 0.752 263 L CB -0.635 41.426 42.059 0.004 0.000 0.891 263 L HN 0.831 nan 8.230 nan 0.000 0.432 264 S N -1.514 114.185 115.700 -0.002 0.000 2.474 264 S HA -0.117 4.353 4.470 0.001 0.000 0.235 264 S C 1.798 176.404 174.600 0.010 0.000 0.997 264 S CA 1.161 59.363 58.200 0.004 0.000 0.949 264 S CB -0.773 62.425 63.200 -0.003 0.000 0.766 264 S HN 0.536 nan 8.310 nan 0.000 0.517 265 L N 1.326 122.551 121.223 0.004 0.000 2.558 265 L HA 0.262 4.602 4.340 0.001 0.000 0.225 265 L C -0.021 176.849 176.870 -0.001 0.000 1.128 265 L CA -0.161 54.684 54.840 0.008 0.000 0.868 265 L CB -0.005 42.056 42.059 0.003 0.000 1.006 265 L HN 0.172 nan 8.230 nan 0.000 0.454 266 V N 0.811 120.711 119.914 -0.022 0.000 2.432 266 V HA 0.045 4.166 4.120 0.001 0.000 0.271 266 V C 0.244 176.309 176.094 -0.048 0.000 1.046 266 V CA -0.764 61.482 62.300 -0.090 0.000 0.945 266 V CB 0.187 31.959 31.823 -0.086 0.000 0.992 266 V HN 0.364 nan 8.190 nan 0.000 0.471 267 H N 3.586 122.673 119.070 0.027 0.000 2.597 267 H HA 0.703 5.260 4.556 0.002 0.000 0.370 267 H C 0.502 175.850 175.328 0.033 0.000 1.281 267 H CA -0.037 56.029 56.048 0.029 0.000 1.422 267 H CB 0.285 30.061 29.762 0.023 0.000 1.524 267 H HN 0.741 nan 8.280 nan 0.000 0.607 268 A N 0.000 122.989 122.820 0.281 0.000 2.254 268 A HA 0.000 4.320 4.320 0.001 0.000 0.244 268 A CA 0.000 52.154 52.037 0.195 0.000 0.836 268 A CB 0.000 19.079 19.000 0.132 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486