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 3jqf_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 0.000 176.544 176.600 -0.093 0.000 1.382 2 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 2 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 3 A N 5.043 127.790 122.820 -0.122 0.000 2.388 3 A HA 0.612 4.932 4.320 0.001 0.000 0.257 3 A C -2.221 175.227 177.584 -0.227 0.000 1.095 3 A CA -0.987 50.932 52.037 -0.197 0.000 0.791 3 A CB 0.103 18.974 19.000 -0.215 0.000 1.029 3 A HN 0.382 nan 8.150 nan 0.000 0.489 4 P HA 0.411 nan 4.420 nan 0.000 0.273 4 P C -0.529 176.664 177.300 -0.179 0.000 1.250 4 P CA 0.001 62.937 63.100 -0.274 0.000 0.793 4 P CB 0.853 32.274 31.700 -0.465 0.000 1.011 5 A N -0.081 122.738 122.820 -0.003 0.000 2.435 5 A HA 0.762 5.082 4.320 0.001 0.000 0.304 5 A C -1.126 176.564 177.584 0.177 0.000 1.064 5 A CA -0.585 51.458 52.037 0.009 0.000 0.727 5 A CB 1.567 20.534 19.000 -0.055 0.000 1.284 5 A HN 0.591 nan 8.150 nan 0.000 0.415 6 A N 0.880 123.779 122.820 0.133 0.000 2.414 6 A HA 0.708 5.028 4.320 0.001 0.000 0.306 6 A C -1.105 176.532 177.584 0.088 0.000 1.054 6 A CA -0.466 51.611 52.037 0.068 0.000 0.724 6 A CB 1.462 20.385 19.000 -0.127 0.000 1.267 6 A HN 1.222 nan 8.150 nan 0.000 0.418 7 V N 2.215 122.180 119.914 0.084 0.000 2.394 7 V HA 0.474 4.595 4.120 0.001 0.000 0.282 7 V C -0.462 175.656 176.094 0.039 0.000 1.031 7 V CA -0.325 62.032 62.300 0.094 0.000 0.881 7 V CB 1.480 33.369 31.823 0.110 0.000 0.982 7 V HN 0.644 nan 8.190 nan 0.000 0.451 8 V N 4.394 124.348 119.914 0.067 0.000 2.407 8 V HA 0.405 4.526 4.120 0.001 0.000 0.291 8 V C 0.402 176.566 176.094 0.117 0.000 1.018 8 V CA -0.615 61.715 62.300 0.050 0.000 0.842 8 V CB 1.966 33.810 31.823 0.036 0.000 0.996 8 V HN 0.996 nan 8.190 nan 0.000 0.426 9 T N 0.887 115.493 114.554 0.087 0.000 2.899 9 T HA 0.510 4.861 4.350 0.001 0.000 0.295 9 T C 1.058 175.924 174.700 0.277 0.000 1.033 9 T CA 0.368 62.581 62.100 0.189 0.000 1.084 9 T CB 1.305 70.137 68.868 -0.060 0.000 0.979 9 T HN 1.958 nan 8.240 nan 0.000 0.532 10 G N 0.987 110.084 108.800 0.496 0.000 2.366 10 G HA2 -0.020 3.940 3.960 0.001 0.000 0.299 10 G HA3 -0.020 3.940 3.960 0.001 0.000 0.299 10 G C 0.664 175.652 174.900 0.148 0.000 1.020 10 G CA 0.051 45.300 45.100 0.248 0.000 1.026 10 G HN 1.544 nan 8.290 nan 0.000 0.512 11 A N -0.905 122.000 122.820 0.142 0.000 2.308 11 A HA 0.709 5.029 4.320 0.001 0.000 0.217 11 A C 2.355 179.970 177.584 0.053 0.000 1.216 11 A CA 1.253 53.344 52.037 0.089 0.000 0.864 11 A CB -0.053 19.006 19.000 0.098 0.000 0.902 11 A HN 1.708 nan 8.150 nan 0.000 0.499 12 A N -0.092 122.759 122.820 0.051 0.000 2.014 12 A HA 0.121 4.442 4.320 0.001 0.000 0.218 12 A C 1.101 178.681 177.584 -0.007 0.000 1.163 12 A CA 0.962 52.998 52.037 -0.001 0.000 0.652 12 A CB 0.054 19.035 19.000 -0.031 0.000 0.808 12 A HN 0.416 nan 8.150 nan 0.000 0.449 13 K N -2.201 118.206 120.400 0.012 0.000 2.480 13 K HA 0.578 4.898 4.320 0.001 0.000 0.258 13 K C -0.075 176.529 176.600 0.007 0.000 0.990 13 K CA -1.001 55.289 56.287 0.005 0.000 0.857 13 K CB 2.116 34.622 32.500 0.009 0.000 1.384 13 K HN 0.260 nan 8.250 nan 0.000 0.446 14 R N -0.355 120.143 120.500 -0.002 0.000 3.910 14 R HA -0.315 4.025 4.340 0.001 0.000 0.415 14 R C 1.580 177.874 176.300 -0.010 0.000 0.241 14 R CA 1.605 57.700 56.100 -0.009 0.000 1.327 14 R CB -1.530 28.763 30.300 -0.010 0.000 1.012 14 R HN 0.639 nan 8.270 nan 0.000 0.557 15 I N 0.380 120.941 120.570 -0.015 0.000 2.226 15 I HA -0.181 3.990 4.170 0.001 0.000 0.245 15 I C 2.516 178.630 176.117 -0.005 0.000 1.100 15 I CA 1.868 63.158 61.300 -0.017 0.000 1.374 15 I CB -0.616 37.366 38.000 -0.030 0.000 1.057 15 I HN 0.760 nan 8.210 nan 0.000 0.413 16 G N 0.448 109.253 108.800 0.008 0.000 2.422 16 G HA2 -0.270 3.690 3.960 0.001 0.000 0.218 16 G HA3 -0.270 3.690 3.960 0.001 0.000 0.218 16 G C 1.794 176.704 174.900 0.017 0.000 1.146 16 G CA 0.550 45.663 45.100 0.021 0.000 0.769 16 G HN 0.265 nan 8.290 nan 0.000 0.547 17 R N 0.502 121.009 120.500 0.012 0.000 2.073 17 R HA -0.007 4.333 4.340 0.001 0.000 0.234 17 R C 2.915 179.214 176.300 -0.001 0.000 1.134 17 R CA 1.473 57.575 56.100 0.004 0.000 0.952 17 R CB -0.445 29.853 30.300 -0.004 0.000 0.850 17 R HN 0.276 nan 8.270 nan 0.000 0.433 18 A N 1.176 123.994 122.820 -0.003 0.000 1.908 18 A HA -0.174 4.146 4.320 0.001 0.000 0.218 18 A C 2.168 179.751 177.584 -0.002 0.000 1.181 18 A CA 1.589 53.624 52.037 -0.003 0.000 0.627 18 A CB -0.549 18.447 19.000 -0.006 0.000 0.818 18 A HN 0.381 nan 8.150 nan 0.000 0.445 19 I N -0.367 120.198 120.570 -0.008 0.000 2.179 19 I HA -0.282 3.889 4.170 0.001 0.000 0.242 19 I C 2.998 179.104 176.117 -0.018 0.000 1.088 19 I CA 1.083 62.372 61.300 -0.019 0.000 1.357 19 I CB -0.434 37.550 38.000 -0.028 0.000 1.051 19 I HN 0.358 nan 8.210 nan 0.000 0.409 20 A N 0.534 123.352 122.820 -0.003 0.000 1.883 20 A HA -0.164 4.156 4.320 0.001 0.000 0.217 20 A C 2.456 180.059 177.584 0.032 0.000 1.186 20 A CA 1.909 53.952 52.037 0.011 0.000 0.624 20 A CB -1.046 17.965 19.000 0.019 0.000 0.822 20 A HN 0.237 nan 8.150 nan 0.000 0.444 21 V N 0.122 120.048 119.914 0.019 0.000 2.287 21 V HA -0.285 3.836 4.120 0.001 0.000 0.248 21 V C 2.532 178.672 176.094 0.077 0.000 1.053 21 V CA 2.412 64.734 62.300 0.036 0.000 1.027 21 V CB -0.626 31.204 31.823 0.012 0.000 0.646 21 V HN 0.526 nan 8.190 nan 0.000 0.447 22 K N -0.541 119.886 120.400 0.045 0.000 2.057 22 K HA -0.071 4.249 4.320 0.001 0.000 0.206 22 K C 2.152 178.787 176.600 0.059 0.000 1.050 22 K CA 1.189 57.505 56.287 0.047 0.000 0.935 22 K CB -0.283 32.231 32.500 0.024 0.000 0.715 22 K HN 0.353 nan 8.250 nan 0.000 0.439 23 L N 0.261 121.497 121.223 0.021 0.000 2.012 23 L HA -0.261 4.079 4.340 0.001 0.000 0.210 23 L C 2.725 179.698 176.870 0.172 0.000 1.073 23 L CA 1.403 56.240 54.840 -0.005 0.000 0.748 23 L CB -0.641 41.298 42.059 -0.200 0.000 0.891 23 L HN 0.391 nan 8.230 nan 0.000 0.431 24 H N 0.288 119.391 119.070 0.054 0.000 2.352 24 H HA -0.190 4.367 4.556 0.001 0.000 0.299 24 H C 2.194 177.554 175.328 0.052 0.000 1.097 24 H CA 1.963 58.045 56.048 0.056 0.000 1.311 24 H CB 0.207 29.983 29.762 0.024 0.000 1.377 24 H HN 0.468 nan 8.280 nan 0.000 0.504 25 Q N -0.549 119.334 119.800 0.138 0.000 2.170 25 Q HA -0.082 4.259 4.340 0.001 0.000 0.203 25 Q C 2.027 178.042 176.000 0.026 0.000 0.976 25 Q CA 1.749 57.594 55.803 0.070 0.000 0.858 25 Q CB 0.139 28.926 28.738 0.082 0.000 0.907 25 Q HN 0.378 nan 8.270 nan 0.000 0.433 26 T N -1.190 113.405 114.554 0.069 0.000 3.072 26 T HA 0.054 4.405 4.350 0.001 0.000 0.266 26 T C 1.141 175.852 174.700 0.017 0.000 1.127 26 T CA 0.979 63.129 62.100 0.083 0.000 1.107 26 T CB 0.191 69.170 68.868 0.184 0.000 0.910 26 T HN 0.616 nan 8.240 nan 0.000 0.513 27 G N -0.136 108.636 108.800 -0.046 0.000 2.205 27 G HA2 -0.170 3.791 3.960 0.001 0.000 0.180 27 G HA3 -0.170 3.791 3.960 0.001 0.000 0.180 27 G C -0.107 174.647 174.900 -0.244 0.000 1.004 27 G CA -0.783 44.208 45.100 -0.181 0.000 0.670 27 G HN 0.467 nan 8.290 nan 0.000 0.496 28 Y N 1.696 121.889 120.300 -0.179 0.000 2.411 28 Y HA 0.567 5.117 4.550 0.001 0.000 0.333 28 Y C 1.510 177.264 175.900 -0.242 0.000 1.186 28 Y CA -0.088 57.905 58.100 -0.178 0.000 1.381 28 Y CB 0.520 38.917 38.460 -0.104 0.000 1.273 28 Y HN 0.099 nan 8.280 nan 0.000 0.546 29 R N 1.725 122.092 120.500 -0.221 0.000 2.490 29 R HA 0.545 4.885 4.340 0.001 0.000 0.278 29 R C -1.036 175.057 176.300 -0.345 0.000 1.069 29 R CA -0.767 55.026 56.100 -0.512 0.000 1.080 29 R CB 0.836 30.357 30.300 -1.299 0.000 1.030 29 R HN 0.523 nan 8.270 nan 0.000 0.491 30 V N -0.756 119.078 119.914 -0.133 0.000 2.709 30 V HA 0.490 4.611 4.120 0.001 0.000 0.308 30 V C -0.335 175.956 176.094 0.327 0.000 1.062 30 V CA -1.019 61.350 62.300 0.115 0.000 0.901 30 V CB 2.010 33.904 31.823 0.119 0.000 1.003 30 V HN 0.388 nan 8.190 nan 0.000 0.425 31 V N 5.843 125.945 119.914 0.314 0.000 2.364 31 V HA 0.435 4.555 4.120 0.001 0.000 0.272 31 V C 0.169 176.384 176.094 0.201 0.000 1.036 31 V CA -0.161 62.304 62.300 0.275 0.000 0.880 31 V CB 1.193 33.158 31.823 0.237 0.000 0.991 31 V HN 0.805 nan 8.190 nan 0.000 0.460 32 I N 5.932 126.615 120.570 0.188 0.000 2.282 32 I HA 0.234 4.405 4.170 0.001 0.000 0.290 32 I C 0.547 176.800 176.117 0.227 0.000 1.090 32 I CA -0.167 61.234 61.300 0.169 0.000 1.231 32 I CB 0.087 38.156 38.000 0.115 0.000 1.434 32 I HN 0.671 nan 8.210 nan 0.000 0.487 33 H N 7.976 127.136 119.070 0.151 0.000 2.629 33 H HA 0.294 4.850 4.556 0.001 0.000 0.357 33 H C -1.444 174.017 175.328 0.221 0.000 1.121 33 H CA 0.022 56.151 56.048 0.136 0.000 1.406 33 H CB 1.134 30.933 29.762 0.061 0.000 1.456 33 H HN 0.562 nan 8.280 nan 0.000 0.579 34 Y N 1.673 121.372 120.300 -1.002 0.000 2.670 34 Y HA 0.263 4.814 4.550 0.001 0.000 0.334 34 Y C 0.079 175.677 175.900 -0.503 0.000 1.185 34 Y CA -0.906 56.820 58.100 -0.623 0.000 1.053 34 Y CB 1.117 39.444 38.460 -0.222 0.000 1.298 34 Y HN 0.707 nan 8.280 nan 0.000 0.459 35 H N 0.038 118.982 119.070 -0.210 0.000 2.302 35 H HA 0.274 4.830 4.556 0.001 0.000 0.252 35 H C 0.074 175.444 175.328 0.069 0.000 1.017 35 H CA 0.386 56.361 56.048 -0.122 0.000 1.404 35 H CB 0.631 30.409 29.762 0.027 0.000 1.394 35 H HN 0.718 nan 8.280 nan 0.000 0.560 36 N N 0.432 119.088 118.700 -0.073 0.000 2.322 36 N HA 0.034 4.775 4.740 0.001 0.000 0.181 36 N C -0.023 175.523 175.510 0.060 0.000 1.088 36 N CA 0.237 53.224 53.050 -0.106 0.000 0.885 36 N CB 0.770 39.137 38.487 -0.199 0.000 1.013 36 N HN 0.037 nan 8.380 nan 0.000 0.472 37 S N 1.130 116.905 115.700 0.125 0.000 3.965 37 S HA 0.353 4.824 4.470 0.001 0.000 0.195 37 S C 1.296 175.735 174.600 -0.269 0.000 1.449 37 S CA -0.403 57.783 58.200 -0.024 0.000 0.965 37 S CB 0.443 63.636 63.200 -0.012 0.000 1.459 37 S HN 0.310 nan 8.310 nan 0.000 0.476 38 A N 2.125 124.771 122.820 -0.290 0.000 1.873 38 A HA -0.105 4.215 4.320 0.001 0.000 0.215 38 A C 2.018 179.357 177.584 -0.409 0.000 1.186 38 A CA 1.030 52.716 52.037 -0.585 0.000 0.616 38 A CB -0.289 18.614 19.000 -0.161 0.000 0.823 38 A HN 0.613 nan 8.150 nan 0.000 0.442 39 E N -0.072 119.999 120.200 -0.216 0.000 2.038 39 E HA -0.176 4.174 4.350 0.001 0.000 0.195 39 E C 2.378 178.883 176.600 -0.159 0.000 1.000 39 E CA 1.083 57.393 56.400 -0.151 0.000 0.803 39 E CB -0.373 29.271 29.700 -0.093 0.000 0.750 39 E HN 0.591 nan 8.360 nan 0.000 0.448 40 A N 1.690 124.417 122.820 -0.155 0.000 1.892 40 A HA -0.206 4.114 4.320 0.001 0.000 0.218 40 A C 2.430 179.916 177.584 -0.163 0.000 1.188 40 A CA 2.083 54.043 52.037 -0.129 0.000 0.631 40 A CB -0.794 18.149 19.000 -0.095 0.000 0.822 40 A HN 0.313 nan 8.150 nan 0.000 0.447 41 A N -0.746 121.904 122.820 -0.283 0.000 1.858 41 A HA -0.017 4.303 4.320 0.001 0.000 0.216 41 A C 2.253 179.716 177.584 -0.202 0.000 1.190 41 A CA 1.869 53.731 52.037 -0.291 0.000 0.617 41 A CB -1.056 17.564 19.000 -0.633 0.000 0.827 41 A HN 0.438 nan 8.150 nan 0.000 0.443 42 V N -0.299 119.473 119.914 -0.236 0.000 2.343 42 V HA -0.215 3.905 4.120 0.001 0.000 0.247 42 V C 2.837 178.877 176.094 -0.090 0.000 1.051 42 V CA 2.330 64.550 62.300 -0.133 0.000 1.036 42 V CB -0.708 31.037 31.823 -0.129 0.000 0.654 42 V HN 0.681 nan 8.190 nan 0.000 0.451 43 S N -0.291 115.351 115.700 -0.097 0.000 2.368 43 S HA -0.190 4.280 4.470 0.001 0.000 0.225 43 S C 1.952 176.514 174.600 -0.063 0.000 1.030 43 S CA 1.921 60.079 58.200 -0.070 0.000 0.999 43 S CB -0.330 62.830 63.200 -0.067 0.000 0.844 43 S HN 0.426 nan 8.310 nan 0.000 0.459 44 L N 1.976 123.156 121.223 -0.071 0.000 2.017 44 L HA 0.104 4.444 4.340 0.001 0.000 0.208 44 L C 2.527 179.354 176.870 -0.071 0.000 1.073 44 L CA 2.251 57.051 54.840 -0.067 0.000 0.745 44 L CB -1.371 40.653 42.059 -0.059 0.000 0.894 44 L HN 0.321 nan 8.230 nan 0.000 0.432 45 A N -0.778 122.010 122.820 -0.054 0.000 1.908 45 A HA -0.239 4.081 4.320 0.001 0.000 0.218 45 A C 1.990 179.554 177.584 -0.033 0.000 1.181 45 A CA 1.905 53.923 52.037 -0.031 0.000 0.627 45 A CB -0.941 18.061 19.000 0.003 0.000 0.818 45 A HN 0.550 nan 8.150 nan 0.000 0.445 46 D N -0.209 120.171 120.400 -0.033 0.000 2.106 46 D HA -0.162 4.479 4.640 0.001 0.000 0.191 46 D C 1.941 178.221 176.300 -0.033 0.000 0.997 46 D CA 1.685 55.670 54.000 -0.025 0.000 0.834 46 D CB -0.454 40.329 40.800 -0.027 0.000 0.956 46 D HN 0.665 nan 8.370 nan 0.000 0.448 47 E N 0.052 120.222 120.200 -0.050 0.000 2.058 47 E HA -0.138 4.212 4.350 0.001 0.000 0.194 47 E C 2.395 178.944 176.600 -0.086 0.000 0.997 47 E CA 0.621 56.988 56.400 -0.056 0.000 0.801 47 E CB -0.128 29.535 29.700 -0.061 0.000 0.746 47 E HN 0.268 nan 8.360 nan 0.000 0.450 48 L N 1.052 122.173 121.223 -0.170 0.000 2.046 48 L HA -0.175 4.165 4.340 0.001 0.000 0.208 48 L C 2.135 178.935 176.870 -0.116 0.000 1.077 48 L CA 0.753 55.367 54.840 -0.376 0.000 0.747 48 L CB -0.504 41.144 42.059 -0.685 0.000 0.896 48 L HN 0.149 nan 8.230 nan 0.000 0.432 49 N N 0.384 119.067 118.700 -0.027 0.000 2.270 49 N HA -0.128 4.612 4.740 0.001 0.000 0.181 49 N C 1.764 177.305 175.510 0.051 0.000 1.016 49 N CA 0.985 54.067 53.050 0.054 0.000 0.870 49 N CB -0.048 38.471 38.487 0.053 0.000 0.979 49 N HN 0.343 nan 8.380 nan 0.000 0.431 50 K N 0.744 121.158 120.400 0.024 0.000 2.103 50 K HA -0.182 4.139 4.320 0.001 0.000 0.207 50 K C 1.821 178.446 176.600 0.043 0.000 1.048 50 K CA 1.159 57.461 56.287 0.026 0.000 0.930 50 K CB 0.027 32.533 32.500 0.010 0.000 0.716 50 K HN 0.092 nan 8.250 nan 0.000 0.444 51 E N 0.781 121.019 120.200 0.063 0.000 2.046 51 E HA -0.055 4.295 4.350 0.001 0.000 0.190 51 E C -0.161 176.507 176.600 0.113 0.000 0.982 51 E CA 1.166 57.626 56.400 0.099 0.000 0.800 51 E CB 0.382 30.172 29.700 0.151 0.000 0.756 51 E HN 0.036 nan 8.360 nan 0.000 0.449 52 R N 0.376 120.971 120.500 0.159 0.000 2.510 52 R HA 0.301 4.642 4.340 0.001 0.000 0.294 52 R C -0.940 175.430 176.300 0.115 0.000 1.056 52 R CA -0.218 55.946 56.100 0.106 0.000 0.918 52 R CB 1.873 32.207 30.300 0.055 0.000 1.187 52 R HN 0.123 nan 8.270 nan 0.000 0.437 53 S N 2.446 118.193 115.700 0.078 0.000 2.568 53 S HA 0.023 4.494 4.470 0.001 0.000 0.282 53 S C 0.574 175.235 174.600 0.103 0.000 1.338 53 S CA -0.461 57.787 58.200 0.080 0.000 1.045 53 S CB 0.378 63.612 63.200 0.056 0.000 0.873 53 S HN 0.771 nan 8.310 nan 0.000 0.516 54 N N -0.086 118.689 118.700 0.125 0.000 2.754 54 N HA -0.148 4.593 4.740 0.001 0.000 0.248 54 N C 0.528 176.203 175.510 0.276 0.000 1.093 54 N CA 1.391 54.549 53.050 0.180 0.000 0.699 54 N CB -2.095 36.477 38.487 0.141 0.000 1.016 54 N HN 1.046 nan 8.380 nan 0.000 0.552 55 T N -4.276 110.426 114.554 0.247 0.000 3.040 55 T HA 0.626 4.976 4.350 0.001 0.000 0.266 55 T C 0.364 175.213 174.700 0.248 0.000 1.005 55 T CA 0.393 62.604 62.100 0.184 0.000 0.906 55 T CB 0.854 69.834 68.868 0.187 0.000 1.082 55 T HN 0.502 nan 8.240 nan 0.000 0.531 56 A N 1.180 124.216 122.820 0.360 0.000 2.488 56 A HA 0.789 5.109 4.320 0.001 0.000 0.298 56 A C -0.723 177.039 177.584 0.296 0.000 1.044 56 A CA -0.705 51.525 52.037 0.321 0.000 0.693 56 A CB 1.781 20.844 19.000 0.105 0.000 1.272 56 A HN 1.002 nan 8.150 nan 0.000 0.402 57 V N 0.159 120.242 119.914 0.282 0.000 3.078 57 V HA 0.938 5.058 4.120 0.001 0.000 0.311 57 V C -0.005 176.172 176.094 0.138 0.000 1.138 57 V CA -0.456 61.923 62.300 0.131 0.000 1.007 57 V CB 1.166 32.988 31.823 -0.000 0.000 1.045 57 V HN 1.839 nan 8.190 nan 0.000 0.432 58 V N -0.247 119.741 119.914 0.123 0.000 2.834 58 V HA 0.878 4.998 4.120 0.001 0.000 0.313 58 V C -0.082 176.128 176.094 0.193 0.000 1.060 58 V CA -0.360 62.057 62.300 0.195 0.000 0.989 58 V CB 1.267 33.226 31.823 0.228 0.000 1.041 58 V HN 1.603 nan 8.190 nan 0.000 0.459 59 C N 4.304 123.729 119.300 0.209 0.000 2.599 59 C HA 0.453 4.913 4.460 0.001 0.000 0.354 59 C C -0.612 174.297 174.990 -0.137 0.000 1.092 59 C CA -0.319 58.751 59.018 0.086 0.000 1.280 59 C CB 0.942 28.755 27.740 0.122 0.000 1.829 59 C HN 1.109 nan 8.230 nan 0.000 0.454 60 Q N 3.289 122.901 119.800 -0.312 0.000 2.243 60 Q HA 0.736 5.077 4.340 0.001 0.000 0.252 60 Q C -0.575 175.298 176.000 -0.211 0.000 0.909 60 Q CA 0.229 55.609 55.803 -0.704 0.000 0.922 60 Q CB 1.784 30.154 28.738 -0.612 0.000 1.215 60 Q HN 1.061 nan 8.270 nan 0.000 0.427 61 A N 3.630 126.393 122.820 -0.095 0.000 2.555 61 A HA 0.303 4.623 4.320 0.001 0.000 0.297 61 A C -1.564 176.090 177.584 0.117 0.000 1.060 61 A CA -0.785 51.301 52.037 0.083 0.000 0.710 61 A CB 1.323 20.390 19.000 0.112 0.000 1.282 61 A HN 0.676 nan 8.150 nan 0.000 0.399 62 D N 1.680 122.069 120.400 -0.018 0.000 2.277 62 D HA 0.442 5.083 4.640 0.001 0.000 0.249 62 D C 0.322 176.521 176.300 -0.169 0.000 1.134 62 D CA -0.065 53.754 54.000 -0.302 0.000 0.863 62 D CB 0.887 41.569 40.800 -0.197 0.000 1.143 62 D HN 0.387 nan 8.370 nan 0.000 0.458 63 L N 2.819 123.931 121.223 -0.185 0.000 2.700 63 L HA 0.144 4.485 4.340 0.001 0.000 0.234 63 L C 0.724 177.555 176.870 -0.064 0.000 1.156 63 L CA -0.172 54.610 54.840 -0.097 0.000 0.946 63 L CB 0.110 42.117 42.059 -0.087 0.000 1.216 63 L HN 0.287 nan 8.230 nan 0.000 0.493 64 T N 0.772 115.278 114.554 -0.080 0.000 2.946 64 T HA -0.051 4.299 4.350 0.001 0.000 0.311 64 T C 0.447 175.141 174.700 -0.010 0.000 1.063 64 T CA 0.081 62.165 62.100 -0.026 0.000 1.139 64 T CB 0.428 69.286 68.868 -0.017 0.000 0.994 64 T HN 0.133 nan 8.240 nan 0.000 0.547 65 N N 1.761 120.465 118.700 0.006 0.000 2.492 65 N HA 0.300 5.041 4.740 0.001 0.000 0.260 65 N C -0.320 175.197 175.510 0.011 0.000 1.215 65 N CA 0.323 53.380 53.050 0.011 0.000 0.923 65 N CB 0.346 38.840 38.487 0.013 0.000 1.092 65 N HN 0.813 nan 8.380 nan 0.000 0.448 66 S N 1.163 116.870 115.700 0.012 0.000 2.643 66 S HA 0.243 4.713 4.470 0.001 0.000 0.266 66 S C -0.022 174.587 174.600 0.014 0.000 1.130 66 S CA -0.950 57.257 58.200 0.012 0.000 0.817 66 S CB 0.100 63.306 63.200 0.010 0.000 1.107 66 S HN 0.604 nan 8.310 nan 0.000 0.471 67 N N -0.301 118.406 118.700 0.013 0.000 2.512 67 N HA 0.021 4.761 4.740 0.001 0.000 0.183 67 N C 1.094 176.611 175.510 0.012 0.000 1.073 67 N CA 0.937 53.995 53.050 0.013 0.000 0.911 67 N CB -0.151 38.343 38.487 0.011 0.000 0.964 67 N HN 0.404 nan 8.380 nan 0.000 0.447 68 V N 0.348 120.268 119.914 0.009 0.000 3.471 68 V HA -0.013 4.108 4.120 0.001 0.000 0.258 68 V C 1.900 177.996 176.094 0.004 0.000 1.192 68 V CA 0.283 62.587 62.300 0.006 0.000 1.116 68 V CB -0.124 31.702 31.823 0.006 0.000 0.792 68 V HN 0.230 nan 8.190 nan 0.000 0.459 69 L N 1.756 122.983 121.223 0.005 0.000 2.034 69 L HA -0.137 4.204 4.340 0.001 0.000 0.217 69 L C -0.154 176.717 176.870 0.001 0.000 1.077 69 L CA 2.717 57.558 54.840 0.002 0.000 0.769 69 L CB -1.591 40.474 42.059 0.010 0.000 0.890 69 L HN 0.265 nan 8.230 nan 0.000 0.435 70 P HA -0.188 nan 4.420 nan 0.000 0.216 70 P C 1.572 178.864 177.300 -0.013 0.000 1.153 70 P CA 2.212 65.313 63.100 0.000 0.000 0.858 70 P CB -0.241 31.466 31.700 0.011 0.000 0.789 71 A N -0.720 122.095 122.820 -0.008 0.000 1.902 71 A HA -0.174 4.147 4.320 0.001 0.000 0.217 71 A C 2.369 179.947 177.584 -0.010 0.000 1.181 71 A CA 2.194 54.225 52.037 -0.010 0.000 0.623 71 A CB -1.573 17.424 19.000 -0.006 0.000 0.818 71 A HN 0.123 nan 8.150 nan 0.000 0.443 72 S N -0.845 114.849 115.700 -0.010 0.000 2.370 72 S HA -0.211 4.260 4.470 0.001 0.000 0.226 72 S C 1.930 176.519 174.600 -0.020 0.000 1.033 72 S CA 1.493 59.686 58.200 -0.011 0.000 1.011 72 S CB -0.699 62.492 63.200 -0.015 0.000 0.852 72 S HN 0.722 nan 8.310 nan 0.000 0.457 73 C N 1.186 120.468 119.300 -0.029 0.000 2.446 73 C HA -0.004 4.457 4.460 0.001 0.000 0.277 73 C C 2.682 177.662 174.990 -0.018 0.000 1.275 73 C CA 0.445 59.441 59.018 -0.038 0.000 1.727 73 C CB -1.141 26.571 27.740 -0.047 0.000 2.010 73 C HN 0.678 nan 8.230 nan 0.000 0.486 74 E N 1.084 121.272 120.200 -0.019 0.000 2.085 74 E HA -0.288 4.062 4.350 0.001 0.000 0.194 74 E C 2.029 178.633 176.600 0.007 0.000 0.994 74 E CA 1.710 58.102 56.400 -0.014 0.000 0.801 74 E CB -0.108 29.576 29.700 -0.028 0.000 0.743 74 E HN 0.594 nan 8.360 nan 0.000 0.453 75 E N 0.677 120.881 120.200 0.006 0.000 2.110 75 E HA -0.169 4.181 4.350 0.001 0.000 0.193 75 E C 1.869 178.494 176.600 0.042 0.000 0.988 75 E CA 1.303 57.715 56.400 0.019 0.000 0.804 75 E CB -0.298 29.409 29.700 0.012 0.000 0.745 75 E HN 0.410 nan 8.360 nan 0.000 0.458 76 I N 0.359 120.951 120.570 0.038 0.000 2.163 76 I HA -0.266 3.905 4.170 0.001 0.000 0.243 76 I C 1.986 178.163 176.117 0.100 0.000 1.085 76 I CA 0.770 62.105 61.300 0.058 0.000 1.347 76 I CB -0.275 37.730 38.000 0.009 0.000 1.044 76 I HN 0.210 nan 8.210 nan 0.000 0.408 77 I N 0.659 121.297 120.570 0.114 0.000 2.252 77 I HA -0.249 3.921 4.170 0.001 0.000 0.245 77 I C 2.174 178.462 176.117 0.284 0.000 1.102 77 I CA 1.511 62.936 61.300 0.209 0.000 1.385 77 I CB -1.666 36.459 38.000 0.210 0.000 1.064 77 I HN 0.312 nan 8.210 nan 0.000 0.414 78 N N 1.107 119.910 118.700 0.173 0.000 2.149 78 N HA -0.140 4.601 4.740 0.001 0.000 0.188 78 N C 2.006 177.610 175.510 0.157 0.000 1.019 78 N CA 1.397 54.539 53.050 0.155 0.000 0.857 78 N CB -0.366 38.150 38.487 0.048 0.000 0.997 78 N HN 0.243 nan 8.380 nan 0.000 0.426 79 S N -0.162 115.600 115.700 0.104 0.000 2.399 79 S HA -0.125 4.345 4.470 0.001 0.000 0.231 79 S C 2.224 176.834 174.600 0.016 0.000 1.022 79 S CA 0.686 58.915 58.200 0.048 0.000 0.983 79 S CB -0.460 62.768 63.200 0.047 0.000 0.803 79 S HN 0.522 nan 8.310 nan 0.000 0.480 80 C N 0.823 120.174 119.300 0.086 0.000 2.453 80 C HA -0.010 4.450 4.460 0.001 0.000 0.277 80 C C 2.229 177.200 174.990 -0.032 0.000 1.262 80 C CA 0.441 59.493 59.018 0.056 0.000 1.718 80 C CB -1.602 26.179 27.740 0.068 0.000 2.031 80 C HN 0.580 nan 8.230 nan 0.000 0.480 81 F N 0.786 120.753 119.950 0.029 0.000 2.171 81 F HA -0.026 4.502 4.527 0.000 0.000 0.300 81 F C 2.648 178.429 175.800 -0.032 0.000 1.090 81 F CA 1.798 59.803 58.000 0.010 0.000 1.293 81 F CB -0.568 38.425 39.000 -0.012 0.000 1.013 81 F HN 0.154 nan 8.300 nan 0.000 0.486 82 R N 0.113 120.678 120.500 0.108 0.000 2.075 82 R HA -0.106 4.235 4.340 0.001 0.000 0.232 82 R C 2.327 178.560 176.300 -0.111 0.000 1.126 82 R CA 1.266 57.370 56.100 0.007 0.000 0.963 82 R CB -0.422 29.873 30.300 -0.008 0.000 0.858 82 R HN 0.256 nan 8.270 nan 0.000 0.435 83 A N -0.736 121.907 122.820 -0.296 0.000 1.898 83 A HA -0.023 4.298 4.320 0.001 0.000 0.214 83 A C 1.482 178.706 177.584 -0.600 0.000 1.183 83 A CA 0.965 52.613 52.037 -0.649 0.000 0.622 83 A CB -0.120 18.136 19.000 -1.240 0.000 0.824 83 A HN 0.398 nan 8.150 nan 0.000 0.444 84 F N -2.283 117.666 119.950 -0.001 0.000 2.767 84 F HA 0.377 4.905 4.527 0.001 0.000 0.323 84 F C 1.720 177.494 175.800 -0.043 0.000 1.091 84 F CA 0.328 58.311 58.000 -0.028 0.000 1.192 84 F CB 0.748 39.719 39.000 -0.048 0.000 1.056 84 F HN 0.352 nan 8.300 nan 0.000 0.571 85 G N 2.109 110.969 108.800 0.101 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 0.151 175.089 174.900 0.064 0.000 0.976 85 G CA 0.432 45.601 45.100 0.115 0.000 0.655 85 G HN 0.532 nan 8.290 nan 0.000 0.533 86 R N -2.419 117.949 120.500 -0.221 0.000 2.728 86 R HA 0.653 4.994 4.340 0.001 0.000 0.274 86 R C -1.512 174.304 176.300 -0.806 0.000 1.032 86 R CA -0.460 55.354 56.100 -0.476 0.000 0.866 86 R CB 0.848 31.063 30.300 -0.142 0.000 1.263 86 R HN 0.733 nan 8.270 nan 0.000 0.475 87 C N 1.794 120.613 119.300 -0.801 0.000 2.679 87 C HA 0.393 4.853 4.460 0.001 0.000 0.354 87 C C -0.359 174.584 174.990 -0.079 0.000 1.067 87 C CA -0.326 58.440 59.018 -0.421 0.000 1.317 87 C CB 0.417 27.845 27.740 -0.520 0.000 1.843 87 C HN 1.026 nan 8.230 nan 0.000 0.459 88 D N 2.103 122.582 120.400 0.132 0.000 2.324 88 D HA 0.200 4.840 4.640 0.001 0.000 0.212 88 D C 0.076 176.633 176.300 0.428 0.000 0.984 88 D CA 0.757 54.914 54.000 0.262 0.000 0.885 88 D CB 0.514 41.437 40.800 0.206 0.000 0.996 88 D HN 0.375 nan 8.370 nan 0.000 0.505 89 V N 1.290 121.399 119.914 0.325 0.000 2.638 89 V HA 0.401 4.522 4.120 0.001 0.000 0.306 89 V C -1.429 174.645 176.094 -0.033 0.000 1.052 89 V CA -0.991 61.347 62.300 0.063 0.000 0.885 89 V CB 2.534 34.303 31.823 -0.091 0.000 0.999 89 V HN -0.032 nan 8.190 nan 0.000 0.424 90 L N 6.258 127.282 121.223 -0.331 0.000 2.333 90 L HA 0.775 5.116 4.340 0.001 0.000 0.280 90 L C -0.796 175.936 176.870 -0.229 0.000 1.004 90 L CA -0.118 54.555 54.840 -0.279 0.000 0.820 90 L CB 1.910 43.675 42.059 -0.489 0.000 1.247 90 L HN 0.422 nan 8.230 nan 0.000 0.416 91 V N 5.183 125.016 119.914 -0.136 0.000 2.334 91 V HA 0.443 4.564 4.120 0.001 0.000 0.281 91 V C -0.189 175.860 176.094 -0.076 0.000 1.016 91 V CA -0.704 61.531 62.300 -0.109 0.000 0.832 91 V CB 1.164 32.935 31.823 -0.088 0.000 0.999 91 V HN 0.715 nan 8.190 nan 0.000 0.439 92 N N 4.039 122.691 118.700 -0.081 0.000 2.555 92 N HA 0.129 4.869 4.740 0.001 0.000 0.244 92 N C 0.657 176.148 175.510 -0.031 0.000 1.114 92 N CA 0.129 53.144 53.050 -0.058 0.000 0.963 92 N CB 0.946 39.395 38.487 -0.063 0.000 1.276 92 N HN 0.793 nan 8.380 nan 0.000 0.510 93 N N 1.302 119.998 118.700 -0.007 0.000 2.516 93 N HA 0.079 4.819 4.740 0.001 0.000 0.197 93 N C 0.178 175.715 175.510 0.045 0.000 1.064 93 N CA -0.174 52.884 53.050 0.014 0.000 0.866 93 N CB 0.282 38.781 38.487 0.020 0.000 1.255 93 N HN 0.371 nan 8.380 nan 0.000 0.447 94 A N 0.298 123.159 122.820 0.069 0.000 2.565 94 A HA 0.406 4.727 4.320 0.001 0.000 0.237 94 A C 0.015 177.656 177.584 0.095 0.000 1.053 94 A CA 0.482 52.586 52.037 0.110 0.000 0.755 94 A CB -0.108 18.980 19.000 0.148 0.000 0.980 94 A HN 0.294 nan 8.150 nan 0.000 0.506 95 S N 0.765 116.540 115.700 0.125 0.000 2.584 95 S HA 0.574 5.045 4.470 0.001 0.000 0.280 95 S C -0.522 174.196 174.600 0.196 0.000 1.162 95 S CA 0.042 58.334 58.200 0.152 0.000 0.951 95 S CB 0.816 64.114 63.200 0.163 0.000 1.108 95 S HN 2.014 nan 8.310 nan 0.000 0.464 96 A N 3.512 126.454 122.820 0.204 0.000 2.354 96 A HA 0.813 5.134 4.320 0.001 0.000 0.269 96 A C -0.761 176.978 177.584 0.258 0.000 1.109 96 A CA -0.361 51.810 52.037 0.224 0.000 0.800 96 A CB 0.156 19.259 19.000 0.172 0.000 1.045 96 A HN 1.325 nan 8.150 nan 0.000 0.489 97 F N 3.513 123.483 119.950 0.035 0.000 2.915 97 F HA 0.568 5.095 4.527 -0.000 0.000 0.350 97 F C -1.480 174.377 175.800 0.094 0.000 1.248 97 F CA -0.514 57.428 58.000 -0.096 0.000 1.084 97 F CB 1.108 39.981 39.000 -0.212 0.000 1.391 97 F HN 0.764 nan 8.300 nan 0.000 0.548 98 Y N 4.161 124.206 120.300 -0.425 0.000 2.620 98 Y HA 0.701 5.252 4.550 0.001 0.000 0.331 98 Y C -3.284 171.979 175.900 -1.061 0.000 1.173 98 Y CA -2.937 54.815 58.100 -0.579 0.000 1.076 98 Y CB 0.488 38.788 38.460 -0.267 0.000 1.336 98 Y HN 0.230 nan 8.280 nan 0.000 0.459 99 P HA 0.277 nan 4.420 nan 0.000 0.274 99 P C -0.417 176.636 177.300 -0.412 0.000 1.231 99 P CA -0.134 62.236 63.100 -1.216 0.000 0.790 99 P CB 1.252 32.445 31.700 -0.845 0.000 0.951 100 T N -2.005 112.353 114.554 -0.328 0.000 3.296 100 T HA 0.384 4.734 4.350 0.001 0.000 0.333 100 T C -2.835 171.813 174.700 -0.088 0.000 1.280 100 T CA -2.094 59.934 62.100 -0.121 0.000 1.558 100 T CB -0.059 68.762 68.868 -0.079 0.000 0.929 100 T HN 0.110 nan 8.240 nan 0.000 0.596 101 P HA 0.242 nan 4.420 nan 0.000 0.268 101 P C 1.006 178.296 177.300 -0.016 0.000 1.205 101 P CA -0.512 62.567 63.100 -0.035 0.000 0.771 101 P CB 0.873 32.556 31.700 -0.028 0.000 0.858 102 L N 1.436 122.657 121.223 -0.002 0.000 2.217 102 L HA -0.016 4.325 4.340 0.001 0.000 0.211 102 L C 1.039 177.910 176.870 0.001 0.000 1.107 102 L CA 1.026 55.867 54.840 0.002 0.000 0.783 102 L CB -0.162 41.902 42.059 0.009 0.000 0.919 102 L HN 0.190 nan 8.230 nan 0.000 0.442 114 K N 2.188 122.547 120.400 -0.069 0.000 2.270 114 K HA 0.464 4.784 4.320 0.001 0.000 0.276 114 K C 0.874 177.464 176.600 -0.016 0.000 1.023 114 K CA 0.035 56.296 56.287 -0.044 0.000 0.955 114 K CB 1.056 33.518 32.500 -0.063 0.000 0.975 114 K HN 0.261 nan 8.250 nan 0.000 0.471 115 T N -1.513 113.040 114.554 -0.001 0.000 2.813 115 T HA -0.010 4.341 4.350 0.001 0.000 0.297 115 T C 1.271 175.982 174.700 0.020 0.000 1.036 115 T CA -0.820 61.283 62.100 0.006 0.000 1.044 115 T CB 1.152 70.025 68.868 0.008 0.000 0.993 115 T HN 0.304 nan 8.240 nan 0.000 0.535 116 V N 1.281 121.205 119.914 0.017 0.000 2.490 116 V HA -0.121 3.999 4.120 0.001 0.000 0.250 116 V C 2.400 178.511 176.094 0.028 0.000 1.061 116 V CA 2.164 64.478 62.300 0.024 0.000 1.064 116 V CB -1.007 30.824 31.823 0.013 0.000 0.670 116 V HN 0.967 nan 8.190 nan 0.000 0.461 117 E N -0.115 120.098 120.200 0.022 0.000 2.058 117 E HA -0.183 4.167 4.350 0.001 0.000 0.194 117 E C 2.252 178.872 176.600 0.033 0.000 0.997 117 E CA 2.101 58.514 56.400 0.022 0.000 0.801 117 E CB -0.616 29.094 29.700 0.016 0.000 0.746 117 E HN 0.599 nan 8.360 nan 0.000 0.450 118 T N 0.815 115.394 114.554 0.041 0.000 2.746 118 T HA -0.174 4.177 4.350 0.001 0.000 0.267 118 T C 1.788 176.548 174.700 0.101 0.000 1.039 118 T CA 1.347 63.483 62.100 0.059 0.000 1.142 118 T CB -0.227 68.670 68.868 0.049 0.000 0.866 118 T HN 0.187 nan 8.240 nan 0.000 0.444 119 Q N 0.276 120.147 119.800 0.118 0.000 2.061 119 Q HA -0.095 4.245 4.340 0.001 0.000 0.204 119 Q C 2.564 178.612 176.000 0.079 0.000 0.984 119 Q CA 1.338 57.246 55.803 0.175 0.000 0.846 119 Q CB -0.481 28.349 28.738 0.153 0.000 0.902 119 Q HN 0.333 nan 8.270 nan 0.000 0.421 120 V N 0.992 120.934 119.914 0.046 0.000 2.295 120 V HA -0.311 3.810 4.120 0.001 0.000 0.246 120 V C 2.286 178.393 176.094 0.022 0.000 1.049 120 V CA 1.882 64.193 62.300 0.019 0.000 1.024 120 V CB -1.101 30.729 31.823 0.012 0.000 0.648 120 V HN 0.441 nan 8.190 nan 0.000 0.447 121 A N -0.426 122.415 122.820 0.034 0.000 1.908 121 A HA -0.262 4.058 4.320 0.001 0.000 0.218 121 A C 2.192 179.799 177.584 0.039 0.000 1.181 121 A CA 2.091 54.147 52.037 0.032 0.000 0.627 121 A CB -0.460 18.560 19.000 0.033 0.000 0.818 121 A HN 0.655 nan 8.150 nan 0.000 0.445 122 E N -0.437 119.805 120.200 0.070 0.000 2.046 122 E HA -0.070 4.281 4.350 0.001 0.000 0.190 122 E C 2.035 178.667 176.600 0.052 0.000 0.982 122 E CA 1.069 57.524 56.400 0.091 0.000 0.800 122 E CB -0.238 29.584 29.700 0.202 0.000 0.756 122 E HN 0.608 nan 8.360 nan 0.000 0.449 123 L N 0.755 121.979 121.223 0.002 0.000 2.072 123 L HA -0.125 4.215 4.340 0.001 0.000 0.205 123 L C 2.341 179.210 176.870 -0.002 0.000 1.079 123 L CA 0.493 55.311 54.840 -0.037 0.000 0.752 123 L CB -0.183 41.797 42.059 -0.132 0.000 0.906 123 L HN 0.173 nan 8.230 nan 0.000 0.436 124 I N -0.081 120.485 120.570 -0.007 0.000 2.406 124 I HA -0.076 4.095 4.170 0.001 0.000 0.249 124 I C 2.623 178.740 176.117 0.000 0.000 1.122 124 I CA 1.331 62.625 61.300 -0.011 0.000 1.431 124 I CB -1.925 36.066 38.000 -0.015 0.000 1.087 124 I HN 0.199 nan 8.210 nan 0.000 0.424 125 G N 1.561 110.366 108.800 0.010 0.000 2.480 125 G HA2 -0.311 3.649 3.960 0.001 0.000 0.216 125 G HA3 -0.311 3.649 3.960 0.001 0.000 0.216 125 G C 1.750 176.658 174.900 0.013 0.000 1.200 125 G CA 2.117 47.225 45.100 0.013 0.000 0.782 125 G HN 0.456 nan 8.290 nan 0.000 0.554 126 T N -0.887 113.679 114.554 0.021 0.000 2.777 126 T HA -0.093 4.257 4.350 0.001 0.000 0.266 126 T C 2.064 176.780 174.700 0.026 0.000 1.040 126 T CA 1.485 63.601 62.100 0.027 0.000 1.141 126 T CB -0.300 68.605 68.868 0.062 0.000 0.868 126 T HN 0.215 nan 8.240 nan 0.000 0.444 127 N N 1.273 119.989 118.700 0.025 0.000 2.416 127 N HA 0.266 5.007 4.740 0.001 0.000 0.177 127 N C 1.626 177.128 175.510 -0.015 0.000 1.036 127 N CA 1.111 54.163 53.050 0.003 0.000 0.901 127 N CB 0.204 38.674 38.487 -0.028 0.000 0.976 127 N HN 0.676 nan 8.380 nan 0.000 0.444 128 A N -0.134 122.685 122.820 -0.002 0.000 1.773 128 A HA 0.205 4.526 4.320 0.001 0.000 0.210 128 A C 1.665 179.279 177.584 0.050 0.000 1.775 128 A CA -0.147 51.894 52.037 0.007 0.000 1.157 128 A CB 0.088 19.076 19.000 -0.020 0.000 1.119 128 A HN -0.051 nan 8.150 nan 0.000 0.501 129 I N 1.314 121.911 120.570 0.045 0.000 2.202 129 I HA -0.139 4.031 4.170 0.001 0.000 0.242 129 I C 2.921 179.122 176.117 0.140 0.000 1.091 129 I CA 1.781 63.140 61.300 0.098 0.000 1.368 129 I CB -1.733 36.300 38.000 0.056 0.000 1.058 129 I HN 0.348 nan 8.210 nan 0.000 0.410 130 A N 1.747 124.603 122.820 0.059 0.000 1.883 130 A HA -0.134 4.187 4.320 0.001 0.000 0.217 130 A C 0.257 177.848 177.584 0.012 0.000 1.186 130 A CA 1.836 53.883 52.037 0.017 0.000 0.624 130 A CB -2.096 16.886 19.000 -0.030 0.000 0.822 130 A HN 0.276 nan 8.150 nan 0.000 0.444 131 P HA -0.183 nan 4.420 nan 0.000 0.216 131 P C 1.491 178.815 177.300 0.040 0.000 1.153 131 P CA 1.283 64.386 63.100 0.006 0.000 0.858 131 P CB -0.179 31.527 31.700 0.011 0.000 0.789 132 F N 0.254 120.183 119.950 -0.036 0.000 2.102 132 F HA -0.169 4.359 4.527 0.002 0.000 0.298 132 F C 1.895 177.685 175.800 -0.017 0.000 1.105 132 F CA 1.558 59.543 58.000 -0.025 0.000 1.239 132 F CB -1.028 37.959 39.000 -0.021 0.000 0.991 132 F HN -0.257 nan 8.300 nan 0.000 0.474 133 L N -0.101 121.002 121.223 -0.200 0.000 2.093 133 L HA -0.192 4.148 4.340 0.001 0.000 0.208 133 L C 2.506 179.251 176.870 -0.209 0.000 1.085 133 L CA 0.968 55.631 54.840 -0.295 0.000 0.755 133 L CB -0.759 41.264 42.059 -0.060 0.000 0.904 133 L HN 0.244 nan 8.230 nan 0.000 0.435 134 L N -0.830 120.321 121.223 -0.119 0.000 2.083 134 L HA -0.191 4.150 4.340 0.001 0.000 0.209 134 L C 2.631 179.474 176.870 -0.044 0.000 1.083 134 L CA 1.392 56.193 54.840 -0.065 0.000 0.752 134 L CB -0.749 41.273 42.059 -0.062 0.000 0.899 134 L HN 0.248 nan 8.230 nan 0.000 0.433 135 T N -0.474 114.014 114.554 -0.110 0.000 2.708 135 T HA -0.213 4.137 4.350 0.001 0.000 0.266 135 T C 1.953 176.605 174.700 -0.081 0.000 1.037 135 T CA 1.381 63.428 62.100 -0.089 0.000 1.146 135 T CB -0.159 68.644 68.868 -0.107 0.000 0.865 135 T HN 0.201 nan 8.240 nan 0.000 0.435 136 M N 1.028 120.467 119.600 -0.269 0.000 2.073 136 M HA -0.151 4.329 4.480 0.001 0.000 0.258 136 M C 2.689 178.907 176.300 -0.136 0.000 1.070 136 M CA 1.614 56.749 55.300 -0.275 0.000 1.103 136 M CB -0.552 31.773 32.600 -0.459 0.000 1.321 136 M HN 0.181 nan 8.290 nan 0.000 0.405 137 S N 0.108 115.750 115.700 -0.097 0.000 2.368 137 S HA -0.144 4.327 4.470 0.001 0.000 0.225 137 S C 1.580 176.195 174.600 0.024 0.000 1.030 137 S CA 1.218 59.392 58.200 -0.044 0.000 0.999 137 S CB -0.511 62.675 63.200 -0.022 0.000 0.844 137 S HN 0.420 nan 8.310 nan 0.000 0.459 138 F N 2.513 122.432 119.950 -0.051 0.000 2.069 138 F HA -0.174 4.354 4.527 0.001 0.000 0.298 138 F C 2.345 178.133 175.800 -0.020 0.000 1.113 138 F CA 1.328 59.335 58.000 0.012 0.000 1.214 138 F CB -0.618 38.379 39.000 -0.004 0.000 0.978 138 F HN 0.185 nan 8.300 nan 0.000 0.474 139 A N -0.304 122.581 122.820 0.108 0.000 1.898 139 A HA -0.215 4.105 4.320 0.001 0.000 0.216 139 A C 2.109 179.567 177.584 -0.211 0.000 1.181 139 A CA 1.737 53.732 52.037 -0.070 0.000 0.620 139 A CB -0.885 18.058 19.000 -0.096 0.000 0.819 139 A HN 0.594 nan 8.150 nan 0.000 0.442 140 Q N -1.053 118.642 119.800 -0.175 0.000 2.167 140 Q HA -0.080 4.261 4.340 0.001 0.000 0.202 140 Q C 2.087 177.962 176.000 -0.210 0.000 0.970 140 Q CA 0.936 56.628 55.803 -0.185 0.000 0.855 140 Q CB -0.014 28.635 28.738 -0.150 0.000 0.911 140 Q HN 0.359 nan 8.270 nan 0.000 0.438 141 R N 0.172 120.526 120.500 -0.243 0.000 2.235 141 R HA 0.035 4.375 4.340 0.001 0.000 0.213 141 R C 0.610 176.742 176.300 -0.281 0.000 1.059 141 R CA 0.527 56.407 56.100 -0.368 0.000 0.997 141 R CB -0.016 29.958 30.300 -0.543 0.000 0.884 141 R HN 0.302 nan 8.270 nan 0.000 0.462 153 N N 1.468 120.198 118.700 0.051 0.000 2.790 153 N HA 0.378 5.119 4.740 0.001 0.000 0.256 153 N C -1.250 174.323 175.510 0.105 0.000 1.409 153 N CA -0.447 52.640 53.050 0.062 0.000 0.799 153 N CB 0.105 38.620 38.487 0.046 0.000 1.170 153 N HN 0.711 nan 8.380 nan 0.000 0.507 154 L N 1.355 122.656 121.223 0.130 0.000 2.331 154 L HA 0.507 4.848 4.340 0.001 0.000 0.278 154 L C 0.554 177.524 176.870 0.166 0.000 1.106 154 L CA -0.325 54.649 54.840 0.224 0.000 0.824 154 L CB 0.950 43.178 42.059 0.282 0.000 1.142 154 L HN 0.520 nan 8.230 nan 0.000 0.443 155 S N 3.252 119.023 115.700 0.118 0.000 2.565 155 S HA 0.715 5.185 4.470 0.001 0.000 0.269 155 S C -1.072 173.379 174.600 -0.249 0.000 1.153 155 S CA -0.907 57.265 58.200 -0.046 0.000 0.835 155 S CB 1.628 64.800 63.200 -0.048 0.000 1.122 155 S HN 0.417 nan 8.310 nan 0.000 0.462 156 I N 1.498 121.908 120.570 -0.266 0.000 2.474 156 I HA 0.627 4.797 4.170 0.001 0.000 0.294 156 I C -1.129 174.874 176.117 -0.191 0.000 1.005 156 I CA -1.137 59.965 61.300 -0.330 0.000 1.113 156 I CB 2.222 40.005 38.000 -0.363 0.000 1.289 156 I HN 0.528 nan 8.210 nan 0.000 0.436 157 V N 5.065 124.875 119.914 -0.172 0.000 2.483 157 V HA 0.383 4.504 4.120 0.001 0.000 0.297 157 V C -0.521 175.514 176.094 -0.097 0.000 1.027 157 V CA -0.810 61.422 62.300 -0.113 0.000 0.855 157 V CB 1.664 33.429 31.823 -0.097 0.000 0.995 157 V HN 0.613 nan 8.190 nan 0.000 0.424 158 N N 4.466 123.120 118.700 -0.076 0.000 2.426 158 N HA 0.391 5.131 4.740 0.001 0.000 0.275 158 N C -0.703 174.777 175.510 -0.049 0.000 1.019 158 N CA -0.572 52.441 53.050 -0.062 0.000 0.941 158 N CB 2.011 40.465 38.487 -0.055 0.000 1.123 158 N HN 0.425 nan 8.380 nan 0.000 0.486 159 L N 2.868 124.066 121.223 -0.042 0.000 2.407 159 L HA 0.181 4.521 4.340 0.001 0.000 0.282 159 L C 0.743 177.590 176.870 -0.039 0.000 1.110 159 L CA 0.026 54.845 54.840 -0.036 0.000 0.863 159 L CB -0.636 41.408 42.059 -0.026 0.000 1.207 159 L HN 0.543 nan 8.230 nan 0.000 0.454 160 C N 2.561 121.832 119.300 -0.049 0.000 1.860 160 C HA 0.521 4.982 4.460 0.001 0.000 0.305 160 C C 0.532 175.484 174.990 -0.063 0.000 2.992 160 C CA -0.461 58.516 59.018 -0.068 0.000 1.874 160 C CB 1.463 29.159 27.740 -0.074 0.000 2.420 160 C HN 0.780 nan 8.230 nan 0.000 0.313 161 D N -1.389 118.964 120.400 -0.078 0.000 2.861 161 D HA 0.355 4.995 4.640 0.001 0.000 0.216 161 D C 0.096 176.358 176.300 -0.063 0.000 1.323 161 D CA -0.133 53.834 54.000 -0.055 0.000 0.917 161 D CB 1.508 42.302 40.800 -0.011 0.000 1.582 161 D HN 0.527 nan 8.370 nan 0.000 0.576 162 A N 3.764 126.556 122.820 -0.047 0.000 2.125 162 A HA -0.077 4.244 4.320 0.001 0.000 0.219 162 A C 1.491 179.065 177.584 -0.017 0.000 1.156 162 A CA 0.912 52.928 52.037 -0.034 0.000 0.671 162 A CB -0.185 18.802 19.000 -0.022 0.000 0.794 162 A HN 0.551 nan 8.150 nan 0.000 0.459 163 M N 0.376 119.971 119.600 -0.008 0.000 2.475 163 M HA 0.074 4.555 4.480 0.001 0.000 0.261 163 M C 1.627 177.952 176.300 0.041 0.000 1.177 163 M CA 0.207 55.525 55.300 0.030 0.000 0.979 163 M CB -0.556 32.071 32.600 0.045 0.000 1.482 163 M HN 0.364 nan 8.290 nan 0.000 0.484 164 V N -1.647 118.252 119.914 -0.024 0.000 2.568 164 V HA -0.165 3.955 4.120 0.001 0.000 0.253 164 V C 1.202 177.361 176.094 0.109 0.000 1.072 164 V CA 1.759 64.019 62.300 -0.068 0.000 1.084 164 V CB -0.660 30.901 31.823 -0.436 0.000 0.676 164 V HN 0.273 nan 8.190 nan 0.000 0.469 165 D N -0.109 120.343 120.400 0.088 0.000 2.349 165 D HA 0.126 4.766 4.640 0.001 0.000 0.214 165 D C 0.798 177.166 176.300 0.114 0.000 1.063 165 D CA 0.425 54.507 54.000 0.137 0.000 0.847 165 D CB 0.375 41.235 40.800 0.100 0.000 0.933 165 D HN 0.638 nan 8.370 nan 0.000 0.513 166 Q N 0.939 120.804 119.800 0.108 0.000 3.048 166 Q HA 0.207 4.547 4.340 0.001 0.000 0.337 166 Q C -2.483 173.595 176.000 0.130 0.000 0.845 166 Q CA -1.246 54.623 55.803 0.110 0.000 0.942 166 Q CB 2.156 30.955 28.738 0.100 0.000 1.454 166 Q HN 0.075 nan 8.270 nan 0.000 0.392 167 P HA 0.065 nan 4.420 nan 0.000 0.272 167 P C -0.185 177.209 177.300 0.156 0.000 1.240 167 P CA -0.364 62.834 63.100 0.164 0.000 0.791 167 P CB 0.898 32.714 31.700 0.193 0.000 0.978 168 C N 1.910 121.274 119.300 0.107 0.000 2.642 168 C HA 0.113 4.574 4.460 0.001 0.000 0.420 168 C C 1.273 176.399 174.990 0.226 0.000 1.349 168 C CA -0.319 58.729 59.018 0.051 0.000 1.821 168 C CB -1.340 26.106 27.740 -0.490 0.000 2.637 168 C HN 0.585 nan 8.230 nan 0.000 0.605 169 M N 3.950 123.693 119.600 0.239 0.000 2.290 169 M HA 0.333 4.814 4.480 0.001 0.000 0.356 169 M C 0.995 177.503 176.300 0.347 0.000 1.448 169 M CA 1.183 56.628 55.300 0.242 0.000 0.993 169 M CB -0.640 32.069 32.600 0.181 0.000 1.934 169 M HN 1.268 nan 8.290 nan 0.000 0.461 170 A N 4.186 127.146 122.820 0.234 0.000 2.945 170 A HA -0.216 4.105 4.320 0.001 0.000 0.251 170 A C 0.197 177.811 177.584 0.049 0.000 1.355 170 A CA 1.215 53.327 52.037 0.125 0.000 0.905 170 A CB -2.730 16.298 19.000 0.046 0.000 1.104 170 A HN 0.785 nan 8.150 nan 0.000 0.733 171 F N 0.643 120.615 119.950 0.038 0.000 2.925 171 F HA 0.292 4.818 4.527 -0.000 0.000 0.302 171 F C 1.737 177.596 175.800 0.098 0.000 1.189 171 F CA 0.610 58.637 58.000 0.046 0.000 1.346 171 F CB 0.120 39.166 39.000 0.076 0.000 0.954 171 F HN 0.194 nan 8.300 nan 0.000 0.506 172 S N 0.260 116.048 115.700 0.146 0.000 2.359 172 S HA -0.210 4.260 4.470 0.001 0.000 0.223 172 S C 2.255 176.906 174.600 0.084 0.000 1.039 172 S CA 1.434 59.697 58.200 0.105 0.000 1.042 172 S CB -0.300 62.929 63.200 0.049 0.000 0.915 172 S HN 0.454 nan 8.310 nan 0.000 0.439 173 L N -0.263 120.986 121.223 0.042 0.000 2.056 173 L HA -0.126 4.215 4.340 0.001 0.000 0.207 173 L C 2.375 179.271 176.870 0.043 0.000 1.078 173 L CA 1.512 56.360 54.840 0.015 0.000 0.749 173 L CB -0.570 41.471 42.059 -0.030 0.000 0.901 173 L HN 0.350 nan 8.230 nan 0.000 0.433 174 Y N 1.134 121.428 120.300 -0.010 0.000 2.128 174 Y HA -0.308 4.242 4.550 0.001 0.000 0.284 174 Y C 2.521 178.497 175.900 0.126 0.000 1.154 174 Y CA 1.792 59.936 58.100 0.074 0.000 1.149 174 Y CB -0.399 38.191 38.460 0.215 0.000 0.976 174 Y HN 0.199 nan 8.280 nan 0.000 0.505 175 N N 0.024 118.749 118.700 0.042 0.000 2.166 175 N HA -0.194 4.546 4.740 0.001 0.000 0.186 175 N C 1.891 177.426 175.510 0.042 0.000 1.019 175 N CA 1.884 54.937 53.050 0.006 0.000 0.856 175 N CB -0.315 38.292 38.487 0.200 0.000 0.993 175 N HN 0.480 nan 8.380 nan 0.000 0.426 176 M N 0.276 119.890 119.600 0.022 0.000 2.080 176 M HA -0.111 4.369 4.480 0.001 0.000 0.260 176 M C 2.347 178.635 176.300 -0.020 0.000 1.068 176 M CA 1.764 57.067 55.300 0.005 0.000 1.109 176 M CB -0.663 31.928 32.600 -0.015 0.000 1.342 176 M HN 0.153 nan 8.290 nan 0.000 0.405 177 G N 0.471 109.221 108.800 -0.083 0.000 2.446 177 G HA2 -0.206 3.754 3.960 0.001 0.000 0.217 177 G HA3 -0.206 3.754 3.960 0.001 0.000 0.217 177 G C 1.645 176.460 174.900 -0.141 0.000 1.168 177 G CA 0.804 45.841 45.100 -0.104 0.000 0.771 177 G HN 0.241 nan 8.290 nan 0.000 0.551 178 K N 0.201 120.439 120.400 -0.271 0.000 2.097 178 K HA -0.049 4.272 4.320 0.001 0.000 0.206 178 K C 2.096 178.593 176.600 -0.172 0.000 1.049 178 K CA 0.845 56.972 56.287 -0.267 0.000 0.933 178 K CB -0.675 31.567 32.500 -0.429 0.000 0.717 178 K HN 0.434 nan 8.250 nan 0.000 0.442 179 H N 0.442 119.436 119.070 -0.127 0.000 2.353 179 H HA -0.043 4.514 4.556 0.002 0.000 0.300 179 H C 1.920 177.208 175.328 -0.065 0.000 1.090 179 H CA 1.575 57.577 56.048 -0.077 0.000 1.327 179 H CB 0.103 29.829 29.762 -0.059 0.000 1.383 179 H HN 0.204 nan 8.280 nan 0.000 0.508 180 A N 0.918 123.766 122.820 0.048 0.000 1.972 180 A HA -0.134 4.187 4.320 0.001 0.000 0.219 180 A C 2.464 180.040 177.584 -0.014 0.000 1.169 180 A CA 1.088 53.126 52.037 0.002 0.000 0.635 180 A CB -0.613 18.373 19.000 -0.024 0.000 0.810 180 A HN 0.277 nan 8.150 nan 0.000 0.446 181 L N -0.216 120.987 121.223 -0.033 0.000 2.093 181 L HA -0.068 4.272 4.340 0.001 0.000 0.208 181 L C 2.374 179.223 176.870 -0.035 0.000 1.085 181 L CA 1.570 56.389 54.840 -0.035 0.000 0.755 181 L CB -0.443 41.581 42.059 -0.059 0.000 0.904 181 L HN 0.159 nan 8.230 nan 0.000 0.435 182 V N -0.070 119.813 119.914 -0.051 0.000 2.287 182 V HA -0.237 3.883 4.120 0.001 0.000 0.248 182 V C 2.614 178.701 176.094 -0.013 0.000 1.053 182 V CA 1.855 64.129 62.300 -0.044 0.000 1.027 182 V CB -1.685 30.097 31.823 -0.068 0.000 0.646 182 V HN 0.604 nan 8.190 nan 0.000 0.447 183 G N -0.137 108.664 108.800 0.002 0.000 2.440 183 G HA2 -0.271 3.689 3.960 0.001 0.000 0.218 183 G HA3 -0.271 3.689 3.960 0.001 0.000 0.218 183 G C 1.587 176.494 174.900 0.011 0.000 1.154 183 G CA 1.222 46.327 45.100 0.008 0.000 0.767 183 G HN 0.448 nan 8.290 nan 0.000 0.552 184 L N 1.029 122.260 121.223 0.014 0.000 2.046 184 L HA 0.010 4.351 4.340 0.001 0.000 0.208 184 L C 2.872 179.760 176.870 0.030 0.000 1.077 184 L CA 2.602 57.468 54.840 0.043 0.000 0.747 184 L CB -1.055 41.043 42.059 0.065 0.000 0.896 184 L HN 0.187 nan 8.230 nan 0.000 0.432 185 T N -0.521 114.037 114.554 0.006 0.000 2.684 185 T HA -0.240 4.111 4.350 0.001 0.000 0.267 185 T C 1.808 176.508 174.700 -0.000 0.000 1.036 185 T CA 1.997 64.093 62.100 -0.007 0.000 1.148 185 T CB -0.218 68.637 68.868 -0.021 0.000 0.863 185 T HN 0.510 nan 8.240 nan 0.000 0.436 186 Q N 0.548 120.350 119.800 0.004 0.000 2.020 186 Q HA -0.020 4.320 4.340 0.001 0.000 0.198 186 Q C 2.843 178.853 176.000 0.016 0.000 0.974 186 Q CA 1.390 57.196 55.803 0.006 0.000 0.829 186 Q CB -0.214 28.529 28.738 0.007 0.000 0.894 186 Q HN 0.369 nan 8.270 nan 0.000 0.433 187 S N 0.847 116.562 115.700 0.026 0.000 2.368 187 S HA -0.169 4.301 4.470 0.001 0.000 0.225 187 S C 2.042 176.674 174.600 0.052 0.000 1.030 187 S CA 1.142 59.366 58.200 0.039 0.000 0.999 187 S CB -0.278 62.950 63.200 0.048 0.000 0.844 187 S HN 0.487 nan 8.310 nan 0.000 0.459 188 A N 1.383 124.235 122.820 0.054 0.000 1.929 188 A HA 0.250 4.571 4.320 0.001 0.000 0.216 188 A C 2.341 179.950 177.584 0.041 0.000 1.176 188 A CA 1.474 53.544 52.037 0.054 0.000 0.628 188 A CB -1.028 17.997 19.000 0.042 0.000 0.816 188 A HN 0.490 nan 8.150 nan 0.000 0.444 189 A N -0.098 122.734 122.820 0.020 0.000 1.883 189 A HA -0.118 4.203 4.320 0.001 0.000 0.217 189 A C 2.150 179.744 177.584 0.017 0.000 1.186 189 A CA 1.861 53.903 52.037 0.008 0.000 0.624 189 A CB -0.745 18.248 19.000 -0.010 0.000 0.822 189 A HN 0.737 nan 8.150 nan 0.000 0.444 190 L N -0.116 121.118 121.223 0.020 0.000 1.989 190 L HA -0.185 4.155 4.340 0.001 0.000 0.211 190 L C 2.332 179.228 176.870 0.043 0.000 1.071 190 L CA 2.857 57.710 54.840 0.021 0.000 0.749 190 L CB -0.567 41.504 42.059 0.020 0.000 0.890 190 L HN 0.611 nan 8.230 nan 0.000 0.431 191 E N -1.033 119.210 120.200 0.070 0.000 2.158 191 E HA -0.128 4.222 4.350 0.001 0.000 0.191 191 E C 2.039 178.757 176.600 0.197 0.000 0.982 191 E CA 0.786 57.252 56.400 0.112 0.000 0.823 191 E CB -0.048 29.718 29.700 0.109 0.000 0.766 191 E HN 0.595 nan 8.360 nan 0.000 0.468 192 L N -0.004 121.329 121.223 0.182 0.000 2.529 192 L HA 0.208 4.549 4.340 0.001 0.000 0.223 192 L C 2.364 179.373 176.870 0.233 0.000 1.113 192 L CA 0.285 55.297 54.840 0.286 0.000 0.861 192 L CB -0.056 42.103 42.059 0.167 0.000 1.012 192 L HN 0.151 nan 8.230 nan 0.000 0.461 193 A N 1.705 124.587 122.820 0.104 0.000 1.892 193 A HA -0.155 4.166 4.320 0.001 0.000 0.218 193 A C -0.017 177.568 177.584 0.000 0.000 1.188 193 A CA 1.790 53.846 52.037 0.033 0.000 0.631 193 A CB -1.805 17.185 19.000 -0.017 0.000 0.822 193 A HN 0.299 nan 8.150 nan 0.000 0.447 194 P HA -0.136 nan 4.420 nan 0.000 0.223 194 P C 0.343 177.460 177.300 -0.305 0.000 1.144 194 P CA 1.043 64.010 63.100 -0.221 0.000 0.783 194 P CB -0.288 31.203 31.700 -0.349 0.000 0.771 195 Y N -0.937 119.372 120.300 0.016 0.000 2.466 195 Y HA 0.379 4.930 4.550 0.000 0.000 0.272 195 Y C 1.909 177.827 175.900 0.030 0.000 1.169 195 Y CA 0.347 58.461 58.100 0.022 0.000 1.285 195 Y CB -0.613 37.865 38.460 0.030 0.000 1.078 195 Y HN 0.011 nan 8.280 nan 0.000 0.523 196 G N 1.168 110.043 108.800 0.124 0.000 2.153 196 G HA2 -0.314 3.647 3.960 0.001 0.000 0.252 196 G HA3 -0.314 3.647 3.960 0.001 0.000 0.252 196 G C -0.023 174.948 174.900 0.118 0.000 0.994 196 G CA 0.134 45.289 45.100 0.092 0.000 0.698 196 G HN 0.388 nan 8.290 nan 0.000 0.521 197 I N 0.938 121.603 120.570 0.159 0.000 2.312 197 I HA 0.355 4.525 4.170 0.001 0.000 0.290 197 I C 0.944 177.111 176.117 0.085 0.000 1.008 197 I CA -0.738 60.660 61.300 0.164 0.000 1.226 197 I CB 0.871 39.015 38.000 0.240 0.000 1.371 197 I HN 0.029 nan 8.210 nan 0.000 0.468 198 R N 4.914 125.438 120.500 0.040 0.000 2.459 198 R HA 0.654 4.995 4.340 0.001 0.000 0.281 198 R C -1.004 175.273 176.300 -0.038 0.000 1.050 198 R CA -0.643 55.450 56.100 -0.011 0.000 1.055 198 R CB 1.691 31.971 30.300 -0.034 0.000 1.045 198 R HN 0.340 nan 8.270 nan 0.000 0.495 199 V N 3.372 123.260 119.914 -0.043 0.000 2.524 199 V HA 0.368 4.489 4.120 0.001 0.000 0.297 199 V C -0.569 175.494 176.094 -0.050 0.000 1.035 199 V CA -0.888 61.377 62.300 -0.059 0.000 0.867 199 V CB 1.487 33.285 31.823 -0.042 0.000 1.004 199 V HN 0.805 nan 8.190 nan 0.000 0.426 200 N N 2.090 120.754 118.700 -0.059 0.000 2.831 200 N HA 0.787 5.528 4.740 0.001 0.000 0.276 200 N C -0.348 175.136 175.510 -0.042 0.000 1.416 200 N CA -0.368 52.658 53.050 -0.041 0.000 0.799 200 N CB 2.824 41.289 38.487 -0.037 0.000 1.554 200 N HN 0.805 nan 8.380 nan 0.000 0.541 201 G N -0.613 108.172 108.800 -0.026 0.000 2.619 201 G HA2 0.607 4.567 3.960 0.001 0.000 0.296 201 G HA3 0.607 4.567 3.960 0.001 0.000 0.296 201 G C -1.494 173.398 174.900 -0.013 0.000 1.334 201 G CA -0.319 44.763 45.100 -0.029 0.000 0.934 201 G HN 0.249 nan 8.290 nan 0.000 0.476 202 V N 0.240 120.142 119.914 -0.019 0.000 2.540 202 V HA 0.721 4.841 4.120 0.001 0.000 0.302 202 V C 0.074 176.152 176.094 -0.027 0.000 1.035 202 V CA -0.677 61.616 62.300 -0.012 0.000 0.873 202 V CB 1.641 33.459 31.823 -0.007 0.000 0.992 202 V HN 1.202 nan 8.190 nan 0.000 0.428 203 A N 7.035 129.839 122.820 -0.027 0.000 2.508 203 A HA 0.813 5.133 4.320 0.001 0.000 0.336 203 A C -2.776 174.784 177.584 -0.040 0.000 1.360 203 A CA -1.641 50.373 52.037 -0.039 0.000 0.841 203 A CB 0.567 19.541 19.000 -0.042 0.000 1.136 203 A HN 0.590 nan 8.150 nan 0.000 0.489 204 P HA 0.244 nan 4.420 nan 0.000 0.272 204 P C 0.996 178.255 177.300 -0.068 0.000 1.223 204 P CA 0.311 63.375 63.100 -0.060 0.000 0.784 204 P CB 1.233 32.885 31.700 -0.080 0.000 0.923 205 G N 1.042 109.806 108.800 -0.061 0.000 2.549 205 G HA2 0.257 4.217 3.960 0.001 0.000 0.219 205 G HA3 0.257 4.217 3.960 0.001 0.000 0.219 205 G C -0.299 174.529 174.900 -0.119 0.000 1.677 205 G CA 0.080 45.145 45.100 -0.059 0.000 0.929 205 G HN 0.522 nan 8.290 nan 0.000 0.549 206 V N -0.868 118.993 119.914 -0.088 0.000 2.347 206 V HA 0.725 4.845 4.120 0.001 0.000 0.280 206 V C 0.013 176.047 176.094 -0.100 0.000 1.021 206 V CA -0.262 61.953 62.300 -0.142 0.000 0.847 206 V CB 0.768 32.531 31.823 -0.101 0.000 0.990 206 V HN 0.487 nan 8.190 nan 0.000 0.444 207 S N 4.665 120.284 115.700 -0.135 0.000 3.362 207 S HA 0.628 5.098 4.470 0.001 0.000 0.235 207 S C 0.121 174.660 174.600 -0.102 0.000 1.026 207 S CA -0.925 57.217 58.200 -0.097 0.000 1.257 207 S CB 0.726 63.870 63.200 -0.092 0.000 1.187 207 S HN 0.808 nan 8.310 nan 0.000 0.660 208 L N 2.653 123.823 121.223 -0.088 0.000 2.628 208 L HA 0.076 4.416 4.340 0.001 0.000 0.274 208 L C -0.313 176.494 176.870 -0.105 0.000 1.209 208 L CA -0.046 54.749 54.840 -0.075 0.000 0.930 208 L CB -0.551 41.474 42.059 -0.057 0.000 1.183 208 L HN 0.474 nan 8.230 nan 0.000 0.492 209 L N 5.659 126.832 121.223 -0.083 0.000 2.464 209 L HA 0.235 4.576 4.340 0.001 0.000 0.264 209 L C -1.787 175.045 176.870 -0.063 0.000 1.199 209 L CA -1.578 53.203 54.840 -0.099 0.000 0.818 209 L CB -0.074 41.952 42.059 -0.054 0.000 1.102 209 L HN 0.410 nan 8.230 nan 0.000 0.473 210 P HA -0.025 nan 4.420 nan 0.000 0.265 210 P C 0.741 178.061 177.300 0.033 0.000 1.193 210 P CA -0.179 62.935 63.100 0.023 0.000 0.765 210 P CB 0.623 32.385 31.700 0.102 0.000 0.823 211 V N 3.062 122.997 119.914 0.036 0.000 2.392 211 V HA -0.289 3.832 4.120 0.001 0.000 0.249 211 V C 2.163 178.280 176.094 0.039 0.000 1.059 211 V CA 2.624 64.943 62.300 0.031 0.000 1.051 211 V CB -1.400 30.440 31.823 0.028 0.000 0.658 211 V HN 0.699 nan 8.190 nan 0.000 0.455 212 A N -1.136 121.715 122.820 0.053 0.000 2.167 212 A HA 0.087 4.407 4.320 0.001 0.000 0.214 212 A C 1.400 179.021 177.584 0.061 0.000 1.151 212 A CA 0.310 52.379 52.037 0.054 0.000 0.735 212 A CB -0.333 18.703 19.000 0.060 0.000 0.802 212 A HN 0.520 nan 8.150 nan 0.000 0.467 213 M N 1.122 120.763 119.600 0.068 0.000 2.219 213 M HA 0.376 4.857 4.480 0.001 0.000 0.353 213 M C 0.671 177.012 176.300 0.069 0.000 1.304 213 M CA -0.087 55.261 55.300 0.080 0.000 1.115 213 M CB 0.517 33.166 32.600 0.083 0.000 1.664 213 M HN 0.283 nan 8.290 nan 0.000 0.459 214 G N 2.927 111.771 108.800 0.073 0.000 2.544 214 G HA2 0.027 3.987 3.960 0.001 0.000 0.242 214 G HA3 0.027 3.987 3.960 0.001 0.000 0.242 214 G C 0.353 175.292 174.900 0.065 0.000 1.247 214 G CA -0.398 44.738 45.100 0.061 0.000 0.840 214 G HN 0.979 nan 8.290 nan 0.000 0.578 215 E N -0.037 120.194 120.200 0.051 0.000 2.110 215 E HA -0.155 4.195 4.350 0.001 0.000 0.193 215 E C 2.029 178.662 176.600 0.055 0.000 0.988 215 E CA 1.125 57.555 56.400 0.049 0.000 0.804 215 E CB 0.070 29.791 29.700 0.035 0.000 0.745 215 E HN 0.786 nan 8.360 nan 0.000 0.458 216 E N 0.653 120.883 120.200 0.049 0.000 2.077 216 E HA -0.251 4.099 4.350 0.001 0.000 0.193 216 E C 1.985 178.620 176.600 0.060 0.000 0.989 216 E CA 1.278 57.704 56.400 0.043 0.000 0.800 216 E CB 0.010 29.729 29.700 0.032 0.000 0.746 216 E HN 0.234 nan 8.360 nan 0.000 0.452 217 E N 0.368 120.622 120.200 0.091 0.000 2.077 217 E HA -0.208 4.142 4.350 0.001 0.000 0.193 217 E C 2.002 178.750 176.600 0.247 0.000 0.989 217 E CA 1.265 57.758 56.400 0.155 0.000 0.800 217 E CB 0.138 29.950 29.700 0.187 0.000 0.746 217 E HN 0.143 nan 8.360 nan 0.000 0.452 218 K N 0.394 120.909 120.400 0.192 0.000 2.063 218 K HA -0.176 4.144 4.320 0.001 0.000 0.208 218 K C 1.869 178.575 176.600 0.176 0.000 1.048 218 K CA 1.546 57.949 56.287 0.192 0.000 0.928 218 K CB -0.116 32.445 32.500 0.102 0.000 0.713 218 K HN 0.160 nan 8.250 nan 0.000 0.442 219 D N 0.766 121.230 120.400 0.105 0.000 2.144 219 D HA -0.151 4.490 4.640 0.001 0.000 0.199 219 D C 1.771 178.095 176.300 0.040 0.000 0.984 219 D CA 0.991 55.029 54.000 0.065 0.000 0.834 219 D CB -0.057 40.765 40.800 0.037 0.000 0.955 219 D HN 0.160 nan 8.370 nan 0.000 0.465 220 K N -0.241 120.165 120.400 0.010 0.000 2.044 220 K HA -0.190 4.130 4.320 0.001 0.000 0.210 220 K C 2.190 178.691 176.600 -0.165 0.000 1.049 220 K CA 1.293 57.516 56.287 -0.107 0.000 0.927 220 K CB -0.253 32.140 32.500 -0.179 0.000 0.713 220 K HN 0.171 nan 8.250 nan 0.000 0.443 221 W N 1.045 122.340 121.300 -0.007 0.000 2.355 221 W HA -0.099 4.560 4.660 -0.001 0.000 0.309 221 W C 2.484 178.992 176.519 -0.019 0.000 1.206 221 W CA 1.189 58.525 57.345 -0.015 0.000 1.284 221 W CB -0.152 29.298 29.460 -0.017 0.000 1.145 221 W HN 0.097 nan 8.180 nan 0.000 0.502 222 R N 0.109 120.728 120.500 0.199 0.000 2.091 222 R HA -0.149 4.191 4.340 0.001 0.000 0.238 222 R C 2.079 178.412 176.300 0.056 0.000 1.136 222 R CA 1.497 57.663 56.100 0.110 0.000 0.959 222 R CB -0.629 29.717 30.300 0.077 0.000 0.856 222 R HN 0.215 nan 8.270 nan 0.000 0.437 223 R N 0.794 121.307 120.500 0.021 0.000 2.241 223 R HA -0.096 4.244 4.340 0.001 0.000 0.224 223 R C 1.799 178.082 176.300 -0.029 0.000 1.101 223 R CA 1.022 57.113 56.100 -0.014 0.000 0.995 223 R CB -0.017 30.261 30.300 -0.037 0.000 0.870 223 R HN 0.246 nan 8.270 nan 0.000 0.463 224 K N 0.144 120.527 120.400 -0.027 0.000 2.365 224 K HA 0.054 4.375 4.320 0.001 0.000 0.197 224 K C 0.218 176.819 176.600 0.001 0.000 1.042 224 K CA 0.340 56.603 56.287 -0.039 0.000 0.987 224 K CB 0.508 32.972 32.500 -0.060 0.000 0.779 224 K HN -0.078 nan 8.250 nan 0.000 0.484 225 V N 3.106 123.036 119.914 0.027 0.000 2.389 225 V HA 0.063 4.183 4.120 0.001 0.000 0.264 225 V C -1.752 174.345 176.094 0.005 0.000 1.049 225 V CA -1.347 60.970 62.300 0.028 0.000 0.932 225 V CB 1.158 33.005 31.823 0.041 0.000 1.011 225 V HN -0.003 nan 8.190 nan 0.000 0.475 226 P HA -0.119 nan 4.420 nan 0.000 0.215 226 P C 0.665 177.960 177.300 -0.008 0.000 1.153 226 P CA 0.680 63.772 63.100 -0.013 0.000 0.853 226 P CB 0.197 31.887 31.700 -0.017 0.000 0.788 227 L N -0.308 120.912 121.223 -0.004 0.000 2.395 227 L HA 0.413 4.754 4.340 0.001 0.000 0.268 227 L C 1.111 177.979 176.870 -0.002 0.000 1.223 227 L CA 0.474 55.311 54.840 -0.005 0.000 1.093 227 L CB -1.293 40.761 42.059 -0.007 0.000 1.349 227 L HN 0.278 nan 8.230 nan 0.000 0.427 228 G N 2.636 111.435 108.800 -0.003 0.000 2.175 228 G HA2 -0.342 3.619 3.960 0.001 0.000 0.244 228 G HA3 -0.342 3.619 3.960 0.001 0.000 0.244 228 G C 0.711 175.613 174.900 0.003 0.000 0.982 228 G CA 0.029 45.128 45.100 -0.001 0.000 0.641 228 G HN 0.570 nan 8.290 nan 0.000 0.527 229 R N -0.999 119.504 120.500 0.005 0.000 3.416 229 R HA -0.201 4.140 4.340 0.001 0.000 0.263 229 R C 0.713 177.025 176.300 0.019 0.000 1.053 229 R CA 2.006 58.112 56.100 0.010 0.000 0.705 229 R CB -1.607 28.695 30.300 0.003 0.000 1.124 229 R HN 1.205 nan 8.270 nan 0.000 0.444 230 R N -0.975 119.538 120.500 0.022 0.000 2.739 230 R HA 0.394 4.735 4.340 0.001 0.000 0.271 230 R C -0.631 175.683 176.300 0.024 0.000 1.010 230 R CA -1.275 54.839 56.100 0.023 0.000 0.897 230 R CB 1.181 31.488 30.300 0.012 0.000 1.236 230 R HN 0.075 nan 8.270 nan 0.000 0.466 231 E N 2.024 122.237 120.200 0.022 0.000 2.392 231 E HA 0.289 4.640 4.350 0.001 0.000 0.259 231 E C -0.440 176.155 176.600 -0.009 0.000 1.108 231 E CA -0.403 56.000 56.400 0.005 0.000 0.916 231 E CB 0.903 30.598 29.700 -0.008 0.000 0.989 231 E HN 0.655 nan 8.360 nan 0.000 0.432 232 A N 2.268 125.075 122.820 -0.021 0.000 2.462 232 A HA 0.234 4.554 4.320 0.001 0.000 0.243 232 A C 0.573 178.142 177.584 -0.025 0.000 1.076 232 A CA 0.110 52.133 52.037 -0.023 0.000 0.773 232 A CB -0.128 18.854 19.000 -0.030 0.000 1.010 232 A HN 0.737 nan 8.150 nan 0.000 0.493 233 S N 1.741 117.430 115.700 -0.019 0.000 2.584 233 S HA 0.399 4.870 4.470 0.001 0.000 0.270 233 S C 1.337 175.924 174.600 -0.022 0.000 1.346 233 S CA -0.136 58.053 58.200 -0.018 0.000 1.018 233 S CB 0.989 64.182 63.200 -0.012 0.000 0.899 233 S HN 1.640 nan 8.310 nan 0.000 0.542 234 A N 1.246 124.053 122.820 -0.021 0.000 1.940 234 A HA -0.093 4.227 4.320 0.001 0.000 0.219 234 A C 1.998 179.573 177.584 -0.014 0.000 1.176 234 A CA 1.849 53.874 52.037 -0.021 0.000 0.631 234 A CB -1.150 17.839 19.000 -0.018 0.000 0.814 234 A HN 0.903 nan 8.150 nan 0.000 0.446 235 E N -0.035 120.159 120.200 -0.010 0.000 2.110 235 E HA -0.192 4.159 4.350 0.001 0.000 0.193 235 E C 2.176 178.774 176.600 -0.004 0.000 0.988 235 E CA 1.567 57.965 56.400 -0.004 0.000 0.804 235 E CB -0.293 29.406 29.700 -0.001 0.000 0.745 235 E HN 0.771 nan 8.360 nan 0.000 0.458 236 Q N -0.287 119.508 119.800 -0.008 0.000 2.119 236 Q HA -0.103 4.238 4.340 0.001 0.000 0.201 236 Q C 1.926 177.920 176.000 -0.010 0.000 0.972 236 Q CA 0.769 56.566 55.803 -0.010 0.000 0.847 236 Q CB 0.010 28.739 28.738 -0.014 0.000 0.903 236 Q HN 0.268 nan 8.270 nan 0.000 0.433 237 I N 0.749 121.310 120.570 -0.015 0.000 2.179 237 I HA -0.226 3.944 4.170 0.001 0.000 0.242 237 I C 2.379 178.492 176.117 -0.007 0.000 1.088 237 I CA 1.374 62.665 61.300 -0.016 0.000 1.357 237 I CB -1.642 36.342 38.000 -0.027 0.000 1.051 237 I HN 0.119 nan 8.210 nan 0.000 0.409 238 A N 0.685 123.501 122.820 -0.006 0.000 1.948 238 A HA -0.244 4.076 4.320 0.001 0.000 0.220 238 A C 1.995 179.587 177.584 0.013 0.000 1.177 238 A CA 2.058 54.094 52.037 -0.003 0.000 0.636 238 A CB -0.693 18.305 19.000 -0.003 0.000 0.815 238 A HN 0.382 nan 8.150 nan 0.000 0.449 239 D N -0.019 120.392 120.400 0.018 0.000 2.123 239 D HA -0.102 4.539 4.640 0.001 0.000 0.196 239 D C 2.201 178.544 176.300 0.071 0.000 0.992 239 D CA 1.607 55.629 54.000 0.037 0.000 0.833 239 D CB -0.368 40.443 40.800 0.019 0.000 0.954 239 D HN 0.461 nan 8.370 nan 0.000 0.455 240 A N 0.412 123.267 122.820 0.057 0.000 1.929 240 A HA -0.080 4.240 4.320 0.001 0.000 0.216 240 A C 2.529 180.187 177.584 0.124 0.000 1.176 240 A CA 0.858 52.957 52.037 0.104 0.000 0.628 240 A CB -0.550 18.484 19.000 0.057 0.000 0.816 240 A HN 0.134 nan 8.150 nan 0.000 0.444 241 V N 0.701 120.644 119.914 0.050 0.000 2.295 241 V HA -0.289 3.832 4.120 0.001 0.000 0.246 241 V C 2.527 178.622 176.094 0.001 0.000 1.049 241 V CA 2.144 64.448 62.300 0.006 0.000 1.024 241 V CB -0.934 30.870 31.823 -0.032 0.000 0.648 241 V HN 0.792 nan 8.190 nan 0.000 0.447 242 I N -0.781 119.805 120.570 0.026 0.000 2.394 242 I HA -0.178 3.993 4.170 0.001 0.000 0.251 242 I C 2.190 178.351 176.117 0.073 0.000 1.136 242 I CA 1.535 62.850 61.300 0.025 0.000 1.425 242 I CB -0.821 37.201 38.000 0.036 0.000 1.079 242 I HN 0.222 nan 8.210 nan 0.000 0.425 243 F N 1.606 121.553 119.950 -0.004 0.000 2.095 243 F HA -0.164 4.363 4.527 0.000 0.000 0.298 243 F C 1.991 177.795 175.800 0.007 0.000 1.104 243 F CA 2.016 60.020 58.000 0.006 0.000 1.232 243 F CB -0.583 38.419 39.000 0.003 0.000 0.987 243 F HN 0.082 nan 8.300 nan 0.000 0.475 244 L N 0.188 121.292 121.223 -0.198 0.000 2.131 244 L HA -0.157 4.184 4.340 0.001 0.000 0.210 244 L C 2.461 179.189 176.870 -0.237 0.000 1.092 244 L CA 1.209 55.871 54.840 -0.297 0.000 0.759 244 L CB -0.732 41.275 42.059 -0.087 0.000 0.903 244 L HN 0.321 nan 8.230 nan 0.000 0.435 245 V N -3.688 116.135 119.914 -0.151 0.000 3.129 245 V HA 0.031 4.151 4.120 0.001 0.000 0.259 245 V C 1.429 177.498 176.094 -0.041 0.000 1.116 245 V CA 0.421 62.668 62.300 -0.088 0.000 1.127 245 V CB -0.613 31.149 31.823 -0.102 0.000 0.742 245 V HN 0.403 nan 8.190 nan 0.000 0.474 246 S N 0.625 116.265 115.700 -0.100 0.000 2.645 246 S HA 0.530 5.001 4.470 0.001 0.000 0.266 246 S C 1.468 176.019 174.600 -0.081 0.000 1.258 246 S CA 0.160 58.331 58.200 -0.048 0.000 0.990 246 S CB 0.950 64.131 63.200 -0.032 0.000 0.967 246 S HN 0.649 nan 8.310 nan 0.000 0.556 247 G N 0.362 109.145 108.800 -0.028 0.000 2.498 247 G HA2 -0.079 3.881 3.960 0.001 0.000 0.219 247 G HA3 -0.079 3.881 3.960 0.001 0.000 0.219 247 G C 1.076 175.958 174.900 -0.030 0.000 1.119 247 G CA 0.565 45.652 45.100 -0.022 0.000 0.766 247 G HN 0.709 nan 8.290 nan 0.000 0.552 248 S N 0.000 115.671 115.700 -0.048 0.000 2.603 248 S HA 0.348 4.818 4.470 0.001 0.000 0.220 248 S C 1.697 176.227 174.600 -0.116 0.000 0.967 248 S CA 0.438 58.644 58.200 0.011 0.000 0.920 248 S CB 0.357 63.665 63.200 0.180 0.000 0.773 248 S HN 0.528 nan 8.310 nan 0.000 0.529 249 A N 0.391 123.026 122.820 -0.310 0.000 2.606 249 A HA 0.301 4.621 4.320 0.001 0.000 0.290 249 A C 1.469 178.978 177.584 -0.126 0.000 1.174 249 A CA -0.352 51.462 52.037 -0.371 0.000 0.958 249 A CB 0.101 18.637 19.000 -0.773 0.000 1.194 249 A HN 0.187 nan 8.150 nan 0.000 0.526 250 Q N -1.297 118.482 119.800 -0.035 0.000 2.291 250 Q HA -0.145 4.196 4.340 0.001 0.000 0.206 250 Q C 0.645 176.702 176.000 0.095 0.000 0.976 250 Q CA 1.273 57.090 55.803 0.023 0.000 0.875 250 Q CB -0.113 28.652 28.738 0.045 0.000 0.927 250 Q HN 0.855 nan 8.270 nan 0.000 0.450 251 Y N -0.112 120.173 120.300 -0.025 0.000 2.485 251 Y HA 0.250 4.801 4.550 0.001 0.000 0.260 251 Y C 0.281 176.179 175.900 -0.004 0.000 1.173 251 Y CA -0.300 57.797 58.100 -0.006 0.000 1.252 251 Y CB 0.597 39.061 38.460 0.008 0.000 1.123 251 Y HN -0.114 nan 8.280 nan 0.000 0.524 252 I N 1.034 121.620 120.570 0.028 0.000 2.304 252 I HA 0.233 4.403 4.170 0.001 0.000 0.291 252 I C 0.028 176.109 176.117 -0.060 0.000 1.018 252 I CA -0.091 61.208 61.300 -0.002 0.000 1.260 252 I CB 1.137 39.145 38.000 0.013 0.000 1.390 252 I HN -0.066 nan 8.210 nan 0.000 0.475 253 T N 3.661 118.169 114.554 -0.077 0.000 2.956 253 T HA 0.544 4.894 4.350 0.001 0.000 0.312 253 T C 0.367 175.039 174.700 -0.046 0.000 1.151 253 T CA 0.310 62.370 62.100 -0.066 0.000 1.024 253 T CB 1.462 70.281 68.868 -0.082 0.000 1.140 253 T HN 0.932 nan 8.240 nan 0.000 0.473 254 G N 2.487 111.269 108.800 -0.030 0.000 2.136 254 G HA2 -0.195 3.766 3.960 0.001 0.000 0.242 254 G HA3 -0.195 3.766 3.960 0.001 0.000 0.242 254 G C 0.085 174.980 174.900 -0.008 0.000 0.989 254 G CA 0.357 45.447 45.100 -0.018 0.000 0.682 254 G HN 0.955 nan 8.290 nan 0.000 0.522 255 S N -0.422 115.277 115.700 -0.002 0.000 2.525 255 S HA 0.769 5.240 4.470 0.001 0.000 0.290 255 S C 0.102 174.709 174.600 0.012 0.000 1.152 255 S CA -0.465 57.744 58.200 0.015 0.000 1.072 255 S CB 1.753 64.977 63.200 0.041 0.000 1.027 255 S HN 0.384 nan 8.310 nan 0.000 0.500 256 I N 2.829 123.405 120.570 0.011 0.000 2.418 256 I HA 0.401 4.572 4.170 0.001 0.000 0.287 256 I C -0.800 175.325 176.117 0.014 0.000 1.008 256 I CA -0.386 60.916 61.300 0.003 0.000 1.104 256 I CB 1.273 39.263 38.000 -0.017 0.000 1.264 256 I HN 0.454 nan 8.210 nan 0.000 0.438 257 I N 6.549 127.133 120.570 0.024 0.000 2.297 257 I HA 0.221 4.391 4.170 0.001 0.000 0.291 257 I C 0.380 176.500 176.117 0.005 0.000 1.033 257 I CA -0.577 60.739 61.300 0.027 0.000 1.253 257 I CB 0.933 38.968 38.000 0.059 0.000 1.396 257 I HN 0.534 nan 8.210 nan 0.000 0.476 258 K N 6.162 126.560 120.400 -0.004 0.000 2.368 258 K HA 0.303 4.623 4.320 0.001 0.000 0.282 258 K C -0.802 175.789 176.600 -0.014 0.000 1.035 258 K CA -0.175 56.105 56.287 -0.012 0.000 0.973 258 K CB 0.844 33.337 32.500 -0.010 0.000 0.957 258 K HN 0.451 nan 8.250 nan 0.000 0.474 259 V N 5.709 125.611 119.914 -0.019 0.000 2.320 259 V HA 0.090 4.210 4.120 0.001 0.000 0.257 259 V C -0.459 175.621 176.094 -0.023 0.000 0.996 259 V CA -0.551 61.737 62.300 -0.021 0.000 0.928 259 V CB 0.544 32.355 31.823 -0.020 0.000 1.169 259 V HN 0.980 nan 8.190 nan 0.000 0.475 260 D N 1.194 121.584 120.400 -0.017 0.000 2.527 260 D HA 0.150 4.790 4.640 0.001 0.000 0.224 260 D C 1.387 177.685 176.300 -0.002 0.000 1.217 260 D CA 0.366 54.359 54.000 -0.011 0.000 0.819 260 D CB 0.692 41.488 40.800 -0.007 0.000 1.061 260 D HN 0.569 nan 8.370 nan 0.000 0.515 261 G N 0.589 109.385 108.800 -0.006 0.000 2.269 261 G HA2 -0.115 3.845 3.960 0.001 0.000 0.277 261 G HA3 -0.115 3.845 3.960 0.001 0.000 0.277 261 G C 1.269 176.169 174.900 -0.000 0.000 1.008 261 G CA 0.850 45.947 45.100 -0.004 0.000 0.774 261 G HN 1.464 nan 8.290 nan 0.000 0.511 262 G N -1.874 106.926 108.800 0.000 0.000 2.175 262 G HA2 -0.157 3.803 3.960 0.001 0.000 0.244 262 G HA3 -0.157 3.803 3.960 0.001 0.000 0.244 262 G C 1.165 176.069 174.900 0.007 0.000 0.982 262 G CA 1.054 46.154 45.100 0.001 0.000 0.641 262 G HN 1.596 nan 8.290 nan 0.000 0.527 263 L N 2.189 123.424 121.223 0.019 0.000 2.042 263 L HA 0.020 4.360 4.340 0.001 0.000 0.210 263 L C 2.883 179.777 176.870 0.041 0.000 1.076 263 L CA 3.430 58.294 54.840 0.040 0.000 0.749 263 L CB -0.568 41.535 42.059 0.072 0.000 0.893 263 L HN 0.802 nan 8.230 nan 0.000 0.432 264 S N -1.416 114.305 115.700 0.035 0.000 2.515 264 S HA -0.079 4.391 4.470 0.001 0.000 0.231 264 S C 1.804 176.423 174.600 0.032 0.000 0.987 264 S CA 0.942 59.165 58.200 0.038 0.000 0.936 264 S CB -0.825 62.392 63.200 0.028 0.000 0.766 264 S HN 0.537 nan 8.310 nan 0.000 0.528 265 L N 1.296 122.531 121.223 0.020 0.000 2.492 265 L HA 0.219 4.559 4.340 0.001 0.000 0.223 265 L C 0.063 176.936 176.870 0.005 0.000 1.132 265 L CA -0.052 54.798 54.840 0.017 0.000 0.850 265 L CB -0.209 41.855 42.059 0.008 0.000 0.966 265 L HN 0.186 nan 8.230 nan 0.000 0.454 266 V N 0.604 120.508 119.914 -0.018 0.000 2.385 266 V HA 0.081 4.202 4.120 0.001 0.000 0.269 266 V C 0.199 176.249 176.094 -0.073 0.000 1.043 266 V CA -0.872 61.370 62.300 -0.096 0.000 0.906 266 V CB 0.293 32.054 31.823 -0.104 0.000 0.995 266 V HN 0.361 nan 8.190 nan 0.000 0.467 267 H N 3.545 122.619 119.070 0.007 0.000 2.730 267 H HA 0.658 5.215 4.556 0.002 0.000 0.376 267 H C 0.488 175.815 175.328 -0.002 0.000 1.299 267 H CA 0.071 56.123 56.048 0.007 0.000 1.447 267 H CB 0.302 30.068 29.762 0.005 0.000 1.493 267 H HN 0.727 nan 8.280 nan 0.000 0.619 268 A N 0.000 122.961 122.820 0.234 0.000 2.254 268 A HA 0.000 4.320 4.320 0.001 0.000 0.244 268 A CA 0.000 52.115 52.037 0.130 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