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 3jqe_1_B 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 XNLSIVNLCD 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 0.000 176.535 176.600 -0.108 0.000 1.382 2 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 2 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 3 A N 4.952 127.691 122.820 -0.134 0.000 2.440 3 A HA 0.553 2.621 4.320 -3.754 0.000 0.251 3 A C -2.138 175.304 177.584 -0.237 0.000 1.089 3 A CA -0.831 51.080 52.037 -0.210 0.000 0.779 3 A CB -0.160 18.705 19.000 -0.225 0.000 1.022 3 A HN 0.412 nan 8.150 nan 0.000 0.492 4 P HA 0.418 nan 4.420 nan 0.000 0.274 4 P C -0.505 176.675 177.300 -0.200 0.000 1.256 4 P CA -0.064 62.859 63.100 -0.296 0.000 0.795 4 P CB 1.046 32.455 31.700 -0.484 0.000 1.038 5 A N 0.172 122.993 122.820 0.001 0.000 2.401 5 A HA 0.761 2.828 4.320 -3.754 0.000 0.310 5 A C -1.005 176.725 177.584 0.243 0.000 1.075 5 A CA -0.645 51.438 52.037 0.077 0.000 0.746 5 A CB 1.471 20.498 19.000 0.045 0.000 1.277 5 A HN 0.595 nan 8.150 nan 0.000 0.425 6 A N 0.991 123.933 122.820 0.204 0.000 2.414 6 A HA 0.691 2.759 4.320 -3.754 0.000 0.306 6 A C -0.989 176.666 177.584 0.118 0.000 1.054 6 A CA -0.457 51.644 52.037 0.105 0.000 0.724 6 A CB 1.374 20.311 19.000 -0.105 0.000 1.267 6 A HN 1.170 nan 8.150 nan 0.000 0.418 7 V N 2.205 122.180 119.914 0.102 0.000 2.427 7 V HA 0.505 2.373 4.120 -3.754 0.000 0.286 7 V C -0.426 175.694 176.094 0.044 0.000 1.034 7 V CA -0.337 62.024 62.300 0.102 0.000 0.893 7 V CB 1.408 33.298 31.823 0.111 0.000 0.982 7 V HN 0.639 nan 8.190 nan 0.000 0.452 8 V N 4.067 124.021 119.914 0.067 0.000 2.443 8 V HA 0.422 2.290 4.120 -3.754 0.000 0.293 8 V C 0.314 176.472 176.094 0.106 0.000 1.021 8 V CA -0.608 61.720 62.300 0.047 0.000 0.848 8 V CB 2.040 33.884 31.823 0.036 0.000 0.998 8 V HN 0.999 nan 8.190 nan 0.000 0.424 9 T N 0.694 115.292 114.554 0.073 0.000 2.904 9 T HA 0.532 2.630 4.350 -3.754 0.000 0.290 9 T C 1.025 175.872 174.700 0.245 0.000 1.018 9 T CA 0.322 62.511 62.100 0.148 0.000 1.075 9 T CB 1.358 70.168 68.868 -0.097 0.000 0.986 9 T HN 1.994 nan 8.240 nan 0.000 0.523 10 G N 0.762 109.836 108.800 0.457 0.000 2.393 10 G HA2 0.008 1.716 3.960 -3.754 0.000 0.299 10 G HA3 0.008 1.716 3.960 -3.754 0.000 0.299 10 G C 0.629 175.622 174.900 0.155 0.000 0.990 10 G CA 0.042 45.294 45.100 0.254 0.000 1.118 10 G HN 1.536 nan 8.290 nan 0.000 0.513 11 A N -0.714 122.198 122.820 0.153 0.000 2.348 11 A HA 0.726 2.794 4.320 -3.754 0.000 0.224 11 A C 2.293 179.916 177.584 0.064 0.000 1.227 11 A CA 1.197 53.292 52.037 0.097 0.000 0.885 11 A CB 0.014 19.076 19.000 0.104 0.000 0.933 11 A HN 1.713 nan 8.150 nan 0.000 0.506 12 A N -0.004 122.855 122.820 0.065 0.000 2.014 12 A HA 0.138 2.206 4.320 -3.754 0.000 0.218 12 A C 1.080 178.666 177.584 0.003 0.000 1.163 12 A CA 1.024 53.070 52.037 0.015 0.000 0.652 12 A CB 0.056 19.054 19.000 -0.004 0.000 0.808 12 A HN 0.417 nan 8.150 nan 0.000 0.449 13 K N -2.525 117.887 120.400 0.019 0.000 2.509 13 K HA 0.561 2.629 4.320 -3.754 0.000 0.266 13 K C -0.071 176.536 176.600 0.011 0.000 0.987 13 K CA -1.000 55.293 56.287 0.009 0.000 0.868 13 K CB 2.079 34.586 32.500 0.013 0.000 1.421 13 K HN 0.248 nan 8.250 nan 0.000 0.444 14 R N -0.321 120.179 120.500 0.001 0.000 3.853 14 R HA -0.325 1.763 4.340 -3.754 0.000 0.440 14 R C 1.592 177.887 176.300 -0.008 0.000 0.241 14 R CA 1.731 57.827 56.100 -0.007 0.000 1.395 14 R CB -1.567 28.727 30.300 -0.010 0.000 0.984 14 R HN 0.631 nan 8.270 nan 0.000 0.570 15 I N 0.312 120.874 120.570 -0.014 0.000 2.179 15 I HA -0.196 1.722 4.170 -3.754 0.000 0.242 15 I C 2.561 178.675 176.117 -0.005 0.000 1.088 15 I CA 1.902 63.193 61.300 -0.016 0.000 1.357 15 I CB -0.703 37.279 38.000 -0.030 0.000 1.051 15 I HN 0.768 nan 8.210 nan 0.000 0.409 16 G N 0.456 109.261 108.800 0.008 0.000 2.440 16 G HA2 -0.289 1.418 3.960 -3.754 0.000 0.218 16 G HA3 -0.289 1.418 3.960 -3.754 0.000 0.218 16 G C 1.784 176.697 174.900 0.021 0.000 1.154 16 G CA 0.690 45.803 45.100 0.021 0.000 0.767 16 G HN 0.262 nan 8.290 nan 0.000 0.552 17 R N 0.446 120.956 120.500 0.017 0.000 2.080 17 R HA -0.084 2.003 4.340 -3.754 0.000 0.236 17 R C 2.932 179.234 176.300 0.004 0.000 1.137 17 R CA 1.639 57.745 56.100 0.009 0.000 0.943 17 R CB -0.438 29.863 30.300 0.001 0.000 0.846 17 R HN 0.312 nan 8.270 nan 0.000 0.431 18 A N 0.843 123.664 122.820 0.000 0.000 1.933 18 A HA -0.139 1.929 4.320 -3.754 0.000 0.218 18 A C 2.149 179.733 177.584 0.000 0.000 1.175 18 A CA 1.359 53.396 52.037 -0.000 0.000 0.628 18 A CB -0.479 18.519 19.000 -0.004 0.000 0.814 18 A HN 0.363 nan 8.150 nan 0.000 0.444 19 I N -0.254 120.312 120.570 -0.005 0.000 2.142 19 I HA -0.303 1.614 4.170 -3.754 0.000 0.240 19 I C 3.009 179.117 176.117 -0.015 0.000 1.078 19 I CA 1.181 62.471 61.300 -0.017 0.000 1.343 19 I CB -0.455 37.529 38.000 -0.027 0.000 1.046 19 I HN 0.357 nan 8.210 nan 0.000 0.405 20 A N 0.444 123.265 122.820 0.002 0.000 1.908 20 A HA -0.161 1.907 4.320 -3.754 0.000 0.218 20 A C 2.449 180.059 177.584 0.045 0.000 1.181 20 A CA 1.871 53.920 52.037 0.020 0.000 0.627 20 A CB -1.002 18.016 19.000 0.030 0.000 0.818 20 A HN 0.253 nan 8.150 nan 0.000 0.445 21 V N 0.137 120.069 119.914 0.031 0.000 2.295 21 V HA -0.268 1.600 4.120 -3.754 0.000 0.246 21 V C 2.494 178.637 176.094 0.082 0.000 1.049 21 V CA 2.350 64.679 62.300 0.047 0.000 1.024 21 V CB -0.614 31.221 31.823 0.020 0.000 0.648 21 V HN 0.524 nan 8.190 nan 0.000 0.447 22 K N -0.480 119.949 120.400 0.048 0.000 2.097 22 K HA -0.066 2.002 4.320 -3.754 0.000 0.205 22 K C 2.132 178.766 176.600 0.058 0.000 1.050 22 K CA 1.140 57.455 56.287 0.047 0.000 0.938 22 K CB -0.258 32.256 32.500 0.023 0.000 0.718 22 K HN 0.363 nan 8.250 nan 0.000 0.442 23 L N 0.189 121.429 121.223 0.028 0.000 2.046 23 L HA -0.221 1.867 4.340 -3.754 0.000 0.208 23 L C 2.723 179.695 176.870 0.169 0.000 1.077 23 L CA 1.228 56.071 54.840 0.005 0.000 0.747 23 L CB -0.548 41.407 42.059 -0.174 0.000 0.896 23 L HN 0.374 nan 8.230 nan 0.000 0.432 24 H N 0.381 119.486 119.070 0.060 0.000 2.321 24 H HA -0.177 2.126 4.556 -3.754 0.000 0.300 24 H C 2.126 177.484 175.328 0.050 0.000 1.087 24 H CA 1.824 57.906 56.048 0.056 0.000 1.319 24 H CB 0.221 29.997 29.762 0.023 0.000 1.379 24 H HN 0.451 nan 8.280 nan 0.000 0.501 25 Q N -0.495 119.380 119.800 0.124 0.000 2.226 25 Q HA -0.082 2.006 4.340 -3.754 0.000 0.204 25 Q C 1.907 177.922 176.000 0.025 0.000 0.975 25 Q CA 1.676 57.516 55.803 0.062 0.000 0.866 25 Q CB 0.132 28.917 28.738 0.078 0.000 0.915 25 Q HN 0.388 nan 8.270 nan 0.000 0.440 26 T N -1.167 113.427 114.554 0.067 0.000 3.085 26 T HA 0.094 2.192 4.350 -3.754 0.000 0.263 26 T C 1.126 175.832 174.700 0.011 0.000 1.127 26 T CA 0.891 63.041 62.100 0.084 0.000 1.103 26 T CB 0.286 69.269 68.868 0.191 0.000 0.921 26 T HN 0.593 nan 8.240 nan 0.000 0.510 27 G N 0.174 108.940 108.800 -0.057 0.000 2.175 27 G HA2 -0.182 1.526 3.960 -3.754 0.000 0.182 27 G HA3 -0.182 1.526 3.960 -3.754 0.000 0.182 27 G C -0.160 174.580 174.900 -0.266 0.000 1.003 27 G CA -0.778 44.207 45.100 -0.191 0.000 0.666 27 G HN 0.476 nan 8.290 nan 0.000 0.506 28 Y N 1.454 121.641 120.300 -0.188 0.000 2.346 28 Y HA 0.573 2.868 4.550 -3.758 0.000 0.330 28 Y C 1.495 177.245 175.900 -0.250 0.000 1.178 28 Y CA -0.190 57.803 58.100 -0.178 0.000 1.331 28 Y CB 0.601 39.004 38.460 -0.096 0.000 1.253 28 Y HN 0.111 nan 8.280 nan 0.000 0.529 29 R N 1.505 121.871 120.500 -0.223 0.000 2.490 29 R HA 0.514 2.602 4.340 -3.754 0.000 0.278 29 R C -1.146 174.986 176.300 -0.279 0.000 1.069 29 R CA -0.742 55.060 56.100 -0.498 0.000 1.080 29 R CB 1.325 30.857 30.300 -1.281 0.000 1.030 29 R HN 0.439 nan 8.270 nan 0.000 0.491 30 V N 3.616 123.481 119.914 -0.082 0.000 2.588 30 V HA 0.322 2.190 4.120 -3.754 0.000 0.304 30 V C -0.838 175.469 176.094 0.356 0.000 1.042 30 V CA -0.764 61.631 62.300 0.157 0.000 0.877 30 V CB 2.188 34.098 31.823 0.145 0.000 0.996 30 V HN 0.450 nan 8.190 nan 0.000 0.425 31 V N 8.225 128.342 119.914 0.338 0.000 2.348 31 V HA 0.431 2.298 4.120 -3.754 0.000 0.270 31 V C 0.175 176.393 176.094 0.205 0.000 1.037 31 V CA -0.239 62.231 62.300 0.283 0.000 0.872 31 V CB 1.222 33.182 31.823 0.228 0.000 1.002 31 V HN 0.703 nan 8.190 nan 0.000 0.464 32 I N 5.954 126.639 120.570 0.192 0.000 2.281 32 I HA 0.226 2.144 4.170 -3.754 0.000 0.293 32 I C 0.603 176.855 176.117 0.226 0.000 1.085 32 I CA -0.098 61.308 61.300 0.177 0.000 1.257 32 I CB 0.100 38.181 38.000 0.135 0.000 1.430 32 I HN 0.653 nan 8.210 nan 0.000 0.489 33 H N 8.149 127.301 119.070 0.137 0.000 2.562 33 H HA 0.309 2.613 4.556 -3.754 0.000 0.352 33 H C -1.443 174.002 175.328 0.195 0.000 1.125 33 H CA -0.082 56.033 56.048 0.110 0.000 1.379 33 H CB 1.171 30.961 29.762 0.046 0.000 1.464 33 H HN 0.573 nan 8.280 nan 0.000 0.563 34 Y N 1.830 121.616 120.300 -0.857 0.000 2.638 34 Y HA 0.260 2.557 4.550 -3.755 0.000 0.335 34 Y C 0.050 175.651 175.900 -0.499 0.000 1.155 34 Y CA -0.919 56.867 58.100 -0.523 0.000 1.046 34 Y CB 1.065 39.411 38.460 -0.190 0.000 1.303 34 Y HN 0.709 nan 8.280 nan 0.000 0.460 35 H N 0.360 119.333 119.070 -0.163 0.000 2.329 35 H HA 0.254 2.558 4.556 -3.754 0.000 0.285 35 H C 0.106 175.490 175.328 0.094 0.000 1.062 35 H CA 0.440 56.431 56.048 -0.095 0.000 1.511 35 H CB 0.587 30.368 29.762 0.032 0.000 1.471 35 H HN 0.728 nan 8.280 nan 0.000 0.613 36 N N 0.506 119.148 118.700 -0.095 0.000 2.392 36 N HA 0.016 2.503 4.740 -3.754 0.000 0.177 36 N C 0.186 175.719 175.510 0.039 0.000 1.066 36 N CA 0.291 53.270 53.050 -0.118 0.000 0.895 36 N CB 0.581 38.953 38.487 -0.192 0.000 0.988 36 N HN 0.063 nan 8.380 nan 0.000 0.457 37 S N 1.195 116.953 115.700 0.097 0.000 3.513 37 S HA 0.328 2.546 4.470 -3.754 0.000 0.209 37 S C 1.426 175.838 174.600 -0.314 0.000 1.446 37 S CA -0.340 57.832 58.200 -0.047 0.000 1.150 37 S CB 0.249 63.437 63.200 -0.020 0.000 1.266 37 S HN 0.310 nan 8.310 nan 0.000 0.502 38 A N 1.951 124.543 122.820 -0.380 0.000 1.873 38 A HA -0.206 1.862 4.320 -3.754 0.000 0.218 38 A C 2.063 179.367 177.584 -0.466 0.000 1.193 38 A CA 1.708 53.317 52.037 -0.714 0.000 0.629 38 A CB -0.474 18.376 19.000 -0.249 0.000 0.826 38 A HN 0.621 nan 8.150 nan 0.000 0.447 39 E N -0.503 119.549 120.200 -0.246 0.000 2.077 39 E HA -0.121 1.977 4.350 -3.754 0.000 0.193 39 E C 2.118 178.621 176.600 -0.162 0.000 0.989 39 E CA 1.031 57.332 56.400 -0.166 0.000 0.800 39 E CB -0.230 29.409 29.700 -0.102 0.000 0.746 39 E HN 0.568 nan 8.360 nan 0.000 0.452 40 A N 0.926 123.646 122.820 -0.166 0.000 1.929 40 A HA 0.013 2.080 4.320 -3.754 0.000 0.216 40 A C 2.347 179.842 177.584 -0.148 0.000 1.176 40 A CA 1.417 53.379 52.037 -0.125 0.000 0.628 40 A CB -0.605 18.342 19.000 -0.089 0.000 0.816 40 A HN 0.386 nan 8.150 nan 0.000 0.444 41 A N -0.394 122.275 122.820 -0.251 0.000 1.883 41 A HA -0.040 2.028 4.320 -3.754 0.000 0.217 41 A C 2.233 179.713 177.584 -0.173 0.000 1.186 41 A CA 1.904 53.797 52.037 -0.240 0.000 0.624 41 A CB -0.994 17.695 19.000 -0.518 0.000 0.822 41 A HN 0.376 nan 8.150 nan 0.000 0.444 42 V N -0.497 119.288 119.914 -0.216 0.000 2.295 42 V HA -0.212 1.656 4.120 -3.754 0.000 0.246 42 V C 2.818 178.862 176.094 -0.082 0.000 1.049 42 V CA 2.303 64.529 62.300 -0.123 0.000 1.024 42 V CB -0.770 30.978 31.823 -0.124 0.000 0.648 42 V HN 0.670 nan 8.190 nan 0.000 0.447 43 S N -0.226 115.421 115.700 -0.088 0.000 2.370 43 S HA -0.223 1.995 4.470 -3.754 0.000 0.226 43 S C 1.964 176.529 174.600 -0.058 0.000 1.033 43 S CA 2.134 60.296 58.200 -0.064 0.000 1.011 43 S CB -0.383 62.780 63.200 -0.062 0.000 0.852 43 S HN 0.429 nan 8.310 nan 0.000 0.457 44 L N 1.920 123.105 121.223 -0.064 0.000 1.994 44 L HA 0.068 2.156 4.340 -3.754 0.000 0.208 44 L C 2.522 179.352 176.870 -0.066 0.000 1.071 44 L CA 2.296 57.100 54.840 -0.059 0.000 0.745 44 L CB -1.370 40.660 42.059 -0.047 0.000 0.892 44 L HN 0.314 nan 8.230 nan 0.000 0.431 45 A N -0.608 122.184 122.820 -0.047 0.000 1.892 45 A HA -0.261 1.807 4.320 -3.754 0.000 0.218 45 A C 1.991 179.554 177.584 -0.035 0.000 1.188 45 A CA 2.119 54.140 52.037 -0.028 0.000 0.631 45 A CB -0.998 18.007 19.000 0.009 0.000 0.822 45 A HN 0.585 nan 8.150 nan 0.000 0.447 46 D N -0.790 119.591 120.400 -0.033 0.000 2.117 46 D HA -0.142 2.246 4.640 -3.754 0.000 0.198 46 D C 1.891 178.169 176.300 -0.036 0.000 0.982 46 D CA 1.349 55.334 54.000 -0.025 0.000 0.828 46 D CB -0.458 40.329 40.800 -0.023 0.000 0.967 46 D HN 0.732 nan 8.370 nan 0.000 0.464 47 E N 0.508 120.678 120.200 -0.051 0.000 2.070 47 E HA -0.177 1.921 4.350 -3.754 0.000 0.197 47 E C 2.201 178.747 176.600 -0.091 0.000 1.004 47 E CA 0.822 57.188 56.400 -0.058 0.000 0.805 47 E CB -0.107 29.557 29.700 -0.059 0.000 0.744 47 E HN 0.235 nan 8.360 nan 0.000 0.451 48 L N 0.757 121.877 121.223 -0.171 0.000 2.109 48 L HA -0.134 1.954 4.340 -3.754 0.000 0.207 48 L C 2.285 179.050 176.870 -0.175 0.000 1.086 48 L CA 0.672 55.283 54.840 -0.382 0.000 0.760 48 L CB -0.480 41.170 42.059 -0.681 0.000 0.910 48 L HN 0.153 nan 8.230 nan 0.000 0.437 49 N N 0.397 119.062 118.700 -0.058 0.000 2.309 49 N HA -0.174 2.314 4.740 -3.754 0.000 0.182 49 N C 1.744 177.276 175.510 0.036 0.000 1.018 49 N CA 0.962 54.031 53.050 0.031 0.000 0.876 49 N CB -0.027 38.483 38.487 0.039 0.000 0.972 49 N HN 0.321 nan 8.380 nan 0.000 0.434 50 K N 1.105 121.512 120.400 0.012 0.000 2.057 50 K HA -0.145 1.923 4.320 -3.754 0.000 0.206 50 K C 1.812 178.434 176.600 0.036 0.000 1.050 50 K CA 1.097 57.395 56.287 0.018 0.000 0.935 50 K CB 0.095 32.597 32.500 0.003 0.000 0.715 50 K HN -0.080 nan 8.250 nan 0.000 0.439 51 E N 0.556 120.787 120.200 0.052 0.000 2.017 51 E HA -0.081 2.016 4.350 -3.754 0.000 0.193 51 E C -0.252 176.415 176.600 0.111 0.000 0.997 51 E CA 1.435 57.894 56.400 0.098 0.000 0.804 51 E CB 0.284 30.085 29.700 0.169 0.000 0.757 51 E HN 0.129 nan 8.360 nan 0.000 0.448 52 R N -0.158 120.437 120.500 0.157 0.000 2.515 52 R HA 0.393 2.481 4.340 -3.754 0.000 0.291 52 R C -1.007 175.358 176.300 0.107 0.000 1.046 52 R CA -0.442 55.720 56.100 0.103 0.000 0.914 52 R CB 2.098 32.434 30.300 0.061 0.000 1.191 52 R HN -0.056 nan 8.270 nan 0.000 0.435 53 S N 1.870 117.613 115.700 0.071 0.000 2.563 53 S HA -0.044 2.174 4.470 -3.754 0.000 0.284 53 S C 0.866 175.520 174.600 0.090 0.000 1.331 53 S CA 0.040 58.282 58.200 0.071 0.000 1.047 53 S CB 0.203 63.434 63.200 0.051 0.000 0.859 53 S HN 0.906 nan 8.310 nan 0.000 0.514 54 N N 0.126 118.894 118.700 0.114 0.000 2.727 54 N HA -0.213 2.275 4.740 -3.754 0.000 0.249 54 N C 0.420 176.065 175.510 0.225 0.000 1.048 54 N CA 0.758 53.910 53.050 0.169 0.000 0.714 54 N CB -0.851 37.722 38.487 0.142 0.000 0.959 54 N HN 0.826 nan 8.380 nan 0.000 0.544 55 T N -3.547 111.124 114.554 0.194 0.000 3.040 55 T HA 0.589 2.687 4.350 -3.754 0.000 0.266 55 T C 0.112 174.903 174.700 0.152 0.000 1.005 55 T CA 0.347 62.503 62.100 0.093 0.000 0.906 55 T CB 0.943 69.896 68.868 0.143 0.000 1.082 55 T HN 0.462 nan 8.240 nan 0.000 0.531 56 A N 1.395 124.389 122.820 0.289 0.000 2.408 56 A HA 0.787 2.855 4.320 -3.754 0.000 0.295 56 A C -0.545 177.216 177.584 0.295 0.000 1.040 56 A CA -0.721 51.480 52.037 0.273 0.000 0.707 56 A CB 1.711 20.757 19.000 0.076 0.000 1.235 56 A HN 0.939 nan 8.150 nan 0.000 0.418 57 V N 0.407 120.510 119.914 0.315 0.000 3.074 57 V HA 0.950 2.817 4.120 -3.754 0.000 0.314 57 V C -0.024 176.159 176.094 0.149 0.000 1.117 57 V CA -0.527 61.868 62.300 0.158 0.000 1.014 57 V CB 1.272 33.110 31.823 0.025 0.000 1.057 57 V HN 1.709 nan 8.190 nan 0.000 0.438 58 V N -0.689 119.303 119.914 0.130 0.000 2.769 58 V HA 0.860 2.728 4.120 -3.754 0.000 0.312 58 V C -0.276 175.920 176.094 0.170 0.000 1.058 58 V CA -0.486 61.930 62.300 0.193 0.000 0.952 58 V CB 1.283 33.255 31.823 0.247 0.000 1.019 58 V HN 1.419 nan 8.190 nan 0.000 0.445 59 C N 4.518 123.912 119.300 0.157 0.000 2.522 59 C HA 0.457 2.665 4.460 -3.754 0.000 0.344 59 C C -0.437 174.418 174.990 -0.226 0.000 1.104 59 C CA -0.319 58.721 59.018 0.037 0.000 1.317 59 C CB 0.849 28.650 27.740 0.103 0.000 1.896 59 C HN 1.072 nan 8.230 nan 0.000 0.443 60 Q N 3.306 122.859 119.800 -0.411 0.000 2.288 60 Q HA 0.674 2.762 4.340 -3.754 0.000 0.258 60 Q C -0.525 175.326 176.000 -0.248 0.000 0.957 60 Q CA 0.308 55.650 55.803 -0.768 0.000 0.919 60 Q CB 1.588 29.923 28.738 -0.672 0.000 1.185 60 Q HN 0.967 nan 8.270 nan 0.000 0.408 61 A N 3.955 126.698 122.820 -0.129 0.000 2.566 61 A HA 0.316 2.384 4.320 -3.754 0.000 0.297 61 A C -1.361 176.312 177.584 0.147 0.000 1.059 61 A CA -0.805 51.287 52.037 0.092 0.000 0.691 61 A CB 1.338 20.424 19.000 0.142 0.000 1.282 61 A HN 0.680 nan 8.150 nan 0.000 0.401 62 D N 1.469 121.884 120.400 0.024 0.000 2.348 62 D HA 0.368 2.755 4.640 -3.754 0.000 0.253 62 D C 0.374 176.589 176.300 -0.142 0.000 1.161 62 D CA 0.032 53.875 54.000 -0.262 0.000 0.876 62 D CB 0.842 41.552 40.800 -0.150 0.000 1.160 62 D HN 0.400 nan 8.370 nan 0.000 0.459 63 L N 2.854 123.973 121.223 -0.172 0.000 2.700 63 L HA 0.097 2.185 4.340 -3.754 0.000 0.234 63 L C 1.057 177.890 176.870 -0.063 0.000 1.156 63 L CA -0.228 54.559 54.840 -0.089 0.000 0.946 63 L CB -0.117 41.894 42.059 -0.080 0.000 1.216 63 L HN 0.426 nan 8.230 nan 0.000 0.493 64 T N -2.242 112.265 114.554 -0.078 0.000 2.940 64 T HA -0.049 2.049 4.350 -3.754 0.000 0.309 64 T C 0.440 175.135 174.700 -0.008 0.000 1.056 64 T CA -0.361 61.724 62.100 -0.025 0.000 1.137 64 T CB 0.697 69.560 68.868 -0.009 0.000 0.976 64 T HN 0.224 nan 8.240 nan 0.000 0.547 65 N N 1.884 120.588 118.700 0.007 0.000 2.454 65 N HA 0.182 2.670 4.740 -3.754 0.000 0.260 65 N C -0.150 175.368 175.510 0.012 0.000 1.218 65 N CA 0.258 53.315 53.050 0.012 0.000 0.904 65 N CB 0.336 38.831 38.487 0.013 0.000 1.065 65 N HN 0.955 nan 8.380 nan 0.000 0.462 66 S N 1.968 117.676 115.700 0.013 0.000 2.694 66 S HA 0.119 2.337 4.470 -3.754 0.000 0.273 66 S C 0.707 175.316 174.600 0.015 0.000 1.180 66 S CA -0.814 57.394 58.200 0.013 0.000 0.864 66 S CB 0.447 63.654 63.200 0.012 0.000 1.198 66 S HN 0.694 nan 8.310 nan 0.000 0.499 67 N N 0.728 119.436 118.700 0.013 0.000 2.381 67 N HA -0.111 2.376 4.740 -3.754 0.000 0.182 67 N C 1.644 177.161 175.510 0.013 0.000 1.025 67 N CA 1.813 54.871 53.050 0.013 0.000 0.888 67 N CB -0.794 37.700 38.487 0.011 0.000 0.965 67 N HN 1.072 nan 8.380 nan 0.000 0.438 68 V N -2.726 117.194 119.914 0.011 0.000 3.650 68 V HA 0.198 2.066 4.120 -3.754 0.000 0.271 68 V C 2.148 178.245 176.094 0.006 0.000 1.281 68 V CA -0.084 62.220 62.300 0.008 0.000 1.120 68 V CB -0.672 31.156 31.823 0.008 0.000 0.856 68 V HN 0.053 nan 8.190 nan 0.000 0.443 69 L N 1.623 122.851 121.223 0.008 0.000 2.042 69 L HA 0.074 2.162 4.340 -3.754 0.000 0.210 69 L C -0.087 176.785 176.870 0.004 0.000 1.076 69 L CA 2.515 57.358 54.840 0.004 0.000 0.749 69 L CB -1.457 40.608 42.059 0.011 0.000 0.893 69 L HN 0.288 nan 8.230 nan 0.000 0.432 70 P HA -0.118 nan 4.420 nan 0.000 0.216 70 P C 1.561 178.854 177.300 -0.012 0.000 1.153 70 P CA 1.922 65.023 63.100 0.002 0.000 0.848 70 P CB -0.186 31.522 31.700 0.014 0.000 0.787 71 A N -0.596 122.220 122.820 -0.007 0.000 1.933 71 A HA -0.168 1.899 4.320 -3.754 0.000 0.218 71 A C 2.348 179.927 177.584 -0.009 0.000 1.175 71 A CA 2.101 54.133 52.037 -0.009 0.000 0.628 71 A CB -1.579 17.418 19.000 -0.005 0.000 0.814 71 A HN 0.114 nan 8.150 nan 0.000 0.444 72 S N -0.946 114.750 115.700 -0.007 0.000 2.368 72 S HA -0.192 2.026 4.470 -3.754 0.000 0.225 72 S C 1.925 176.517 174.600 -0.015 0.000 1.030 72 S CA 1.467 59.663 58.200 -0.007 0.000 0.999 72 S CB -0.626 62.570 63.200 -0.006 0.000 0.844 72 S HN 0.732 nan 8.310 nan 0.000 0.459 73 C N 1.237 120.522 119.300 -0.025 0.000 2.457 73 C HA 0.018 2.226 4.460 -3.754 0.000 0.278 73 C C 2.665 177.644 174.990 -0.019 0.000 1.309 73 C CA 0.330 59.327 59.018 -0.036 0.000 1.735 73 C CB -1.110 26.602 27.740 -0.047 0.000 1.992 73 C HN 0.673 nan 8.230 nan 0.000 0.493 74 E N 1.132 121.319 120.200 -0.020 0.000 2.085 74 E HA -0.280 1.818 4.350 -3.754 0.000 0.194 74 E C 2.016 178.617 176.600 0.001 0.000 0.994 74 E CA 1.567 57.957 56.400 -0.017 0.000 0.801 74 E CB -0.106 29.576 29.700 -0.031 0.000 0.743 74 E HN 0.613 nan 8.360 nan 0.000 0.453 75 E N 0.564 120.765 120.200 0.002 0.000 2.153 75 E HA -0.159 1.938 4.350 -3.754 0.000 0.194 75 E C 1.852 178.471 176.600 0.032 0.000 0.988 75 E CA 1.172 57.580 56.400 0.012 0.000 0.811 75 E CB -0.189 29.516 29.700 0.007 0.000 0.746 75 E HN 0.396 nan 8.360 nan 0.000 0.466 76 I N 0.183 120.772 120.570 0.033 0.000 2.252 76 I HA -0.218 1.699 4.170 -3.754 0.000 0.245 76 I C 1.806 177.974 176.117 0.084 0.000 1.102 76 I CA 0.461 61.792 61.300 0.051 0.000 1.385 76 I CB -0.206 37.803 38.000 0.015 0.000 1.064 76 I HN 0.197 nan 8.210 nan 0.000 0.414 77 I N 0.771 121.400 120.570 0.099 0.000 2.202 77 I HA -0.252 1.665 4.170 -3.754 0.000 0.242 77 I C 2.181 178.443 176.117 0.241 0.000 1.091 77 I CA 1.502 62.911 61.300 0.182 0.000 1.368 77 I CB -1.734 36.377 38.000 0.184 0.000 1.058 77 I HN 0.283 nan 8.210 nan 0.000 0.410 78 N N 1.085 119.872 118.700 0.144 0.000 2.137 78 N HA -0.149 2.339 4.740 -3.754 0.000 0.190 78 N C 2.012 177.597 175.510 0.125 0.000 1.017 78 N CA 1.467 54.591 53.050 0.123 0.000 0.859 78 N CB -0.318 38.186 38.487 0.028 0.000 1.002 78 N HN 0.262 nan 8.380 nan 0.000 0.428 79 S N -0.296 115.450 115.700 0.077 0.000 2.382 79 S HA -0.122 2.096 4.470 -3.754 0.000 0.228 79 S C 2.247 176.827 174.600 -0.033 0.000 1.027 79 S CA 0.770 58.980 58.200 0.017 0.000 0.991 79 S CB -0.531 62.678 63.200 0.015 0.000 0.823 79 S HN 0.551 nan 8.310 nan 0.000 0.469 80 C N 1.037 120.355 119.300 0.030 0.000 2.432 80 C HA -0.060 2.148 4.460 -3.754 0.000 0.277 80 C C 2.251 177.190 174.990 -0.085 0.000 1.249 80 C CA 0.575 59.586 59.018 -0.012 0.000 1.725 80 C CB -1.674 26.102 27.740 0.060 0.000 2.028 80 C HN 0.570 nan 8.230 nan 0.000 0.477 81 F N 0.993 120.939 119.950 -0.007 0.000 2.171 81 F HA -0.055 2.220 4.527 -3.753 0.000 0.300 81 F C 2.706 178.473 175.800 -0.054 0.000 1.090 81 F CA 1.734 59.725 58.000 -0.016 0.000 1.293 81 F CB -0.440 38.542 39.000 -0.029 0.000 1.013 81 F HN 0.184 nan 8.300 nan 0.000 0.486 82 R N -0.240 120.308 120.500 0.079 0.000 2.075 82 R HA -0.067 2.020 4.340 -3.754 0.000 0.232 82 R C 2.428 178.653 176.300 -0.125 0.000 1.126 82 R CA 1.125 57.218 56.100 -0.011 0.000 0.963 82 R CB -0.664 29.622 30.300 -0.023 0.000 0.858 82 R HN 0.273 nan 8.270 nan 0.000 0.435 83 A N 0.032 122.655 122.820 -0.328 0.000 1.897 83 A HA -0.054 2.013 4.320 -3.754 0.000 0.215 83 A C 1.470 178.740 177.584 -0.522 0.000 1.181 83 A CA 1.099 52.728 52.037 -0.679 0.000 0.620 83 A CB -0.133 18.005 19.000 -1.437 0.000 0.821 83 A HN 0.324 nan 8.150 nan 0.000 0.443 84 F N -2.647 117.301 119.950 -0.003 0.000 2.817 84 F HA 0.387 2.662 4.527 -3.752 0.000 0.333 84 F C 1.650 177.420 175.800 -0.049 0.000 1.085 84 F CA 0.260 58.241 58.000 -0.030 0.000 1.170 84 F CB 0.800 39.771 39.000 -0.049 0.000 1.066 84 F HN 0.363 nan 8.300 nan 0.000 0.564 85 G N 2.199 111.054 108.800 0.091 0.000 2.162 85 G HA2 -0.288 1.420 3.960 -3.754 0.000 0.260 85 G HA3 -0.288 1.420 3.960 -3.754 0.000 0.260 85 G C 0.133 175.062 174.900 0.049 0.000 0.976 85 G CA 0.395 45.560 45.100 0.109 0.000 0.655 85 G HN 0.537 nan 8.290 nan 0.000 0.533 86 R N -2.405 117.948 120.500 -0.245 0.000 2.712 86 R HA 0.665 2.753 4.340 -3.754 0.000 0.272 86 R C -1.492 174.263 176.300 -0.907 0.000 1.032 86 R CA -0.454 55.318 56.100 -0.546 0.000 0.874 86 R CB 0.897 31.095 30.300 -0.170 0.000 1.256 86 R HN 0.743 nan 8.270 nan 0.000 0.468 87 C N 1.853 120.610 119.300 -0.905 0.000 2.781 87 C HA 0.380 2.588 4.460 -3.754 0.000 0.348 87 C C -0.352 174.564 174.990 -0.123 0.000 1.051 87 C CA -0.348 58.396 59.018 -0.458 0.000 1.347 87 C CB 0.278 27.718 27.740 -0.500 0.000 1.846 87 C HN 1.022 nan 8.230 nan 0.000 0.473 88 D N 2.099 122.558 120.400 0.099 0.000 2.277 88 D HA 0.189 2.577 4.640 -3.754 0.000 0.209 88 D C 0.146 176.705 176.300 0.431 0.000 0.970 88 D CA 0.773 54.915 54.000 0.236 0.000 0.874 88 D CB 0.480 41.393 40.800 0.188 0.000 0.982 88 D HN 0.370 nan 8.370 nan 0.000 0.504 89 V N 1.198 121.327 119.914 0.358 0.000 2.686 89 V HA 0.398 2.265 4.120 -3.754 0.000 0.306 89 V C -1.500 174.606 176.094 0.019 0.000 1.065 89 V CA -0.982 61.385 62.300 0.112 0.000 0.894 89 V CB 2.595 34.389 31.823 -0.049 0.000 1.004 89 V HN -0.036 nan 8.190 nan 0.000 0.424 90 L N 6.314 127.377 121.223 -0.267 0.000 2.356 90 L HA 0.785 2.873 4.340 -3.754 0.000 0.277 90 L C -0.860 175.879 176.870 -0.219 0.000 0.996 90 L CA -0.149 54.536 54.840 -0.259 0.000 0.822 90 L CB 1.922 43.685 42.059 -0.493 0.000 1.256 90 L HN 0.419 nan 8.230 nan 0.000 0.413 91 V N 5.148 124.983 119.914 -0.132 0.000 2.350 91 V HA 0.458 2.326 4.120 -3.754 0.000 0.285 91 V C -0.252 175.794 176.094 -0.080 0.000 1.014 91 V CA -0.716 61.519 62.300 -0.109 0.000 0.831 91 V CB 1.280 33.050 31.823 -0.088 0.000 1.000 91 V HN 0.711 nan 8.190 nan 0.000 0.433 92 N N 3.970 122.618 118.700 -0.086 0.000 2.602 92 N HA 0.125 2.613 4.740 -3.754 0.000 0.238 92 N C 0.694 176.180 175.510 -0.041 0.000 1.084 92 N CA 0.101 53.111 53.050 -0.066 0.000 0.952 92 N CB 0.912 39.356 38.487 -0.072 0.000 1.244 92 N HN 0.805 nan 8.380 nan 0.000 0.512 93 N N 1.226 119.916 118.700 -0.018 0.000 2.510 93 N HA 0.066 2.554 4.740 -3.754 0.000 0.186 93 N C 0.232 175.762 175.510 0.032 0.000 1.051 93 N CA -0.177 52.875 53.050 0.003 0.000 0.877 93 N CB 0.301 38.794 38.487 0.010 0.000 1.183 93 N HN 0.356 nan 8.380 nan 0.000 0.443 94 A N 0.232 123.084 122.820 0.055 0.000 2.540 94 A HA 0.412 2.480 4.320 -3.754 0.000 0.239 94 A C -0.037 177.598 177.584 0.085 0.000 1.061 94 A CA 0.357 52.452 52.037 0.097 0.000 0.758 94 A CB -0.031 19.050 19.000 0.136 0.000 0.991 94 A HN 0.272 nan 8.150 nan 0.000 0.502 95 S N 0.693 116.466 115.700 0.121 0.000 2.584 95 S HA 0.574 2.792 4.470 -3.754 0.000 0.280 95 S C -0.474 174.250 174.600 0.207 0.000 1.162 95 S CA 0.068 58.358 58.200 0.151 0.000 0.951 95 S CB 0.806 64.101 63.200 0.158 0.000 1.108 95 S HN 1.924 nan 8.310 nan 0.000 0.464 96 A N 3.504 126.454 122.820 0.216 0.000 2.340 96 A HA 0.838 2.906 4.320 -3.754 0.000 0.268 96 A C -0.754 177.015 177.584 0.308 0.000 1.100 96 A CA -0.367 51.824 52.037 0.257 0.000 0.803 96 A CB 0.207 19.334 19.000 0.212 0.000 1.043 96 A HN 1.342 nan 8.150 nan 0.000 0.488 97 F N 3.234 123.238 119.950 0.090 0.000 2.991 97 F HA 0.552 2.829 4.527 -3.751 0.000 0.355 97 F C -1.522 174.352 175.800 0.122 0.000 1.262 97 F CA -0.508 57.482 58.000 -0.017 0.000 1.127 97 F CB 0.950 39.882 39.000 -0.112 0.000 1.447 97 F HN 0.775 nan 8.300 nan 0.000 0.584 98 Y N 3.825 123.888 120.300 -0.395 0.000 2.662 98 Y HA 0.732 3.030 4.550 -3.753 0.000 0.334 98 Y C -3.248 172.140 175.900 -0.854 0.000 1.185 98 Y CA -2.915 54.871 58.100 -0.523 0.000 1.074 98 Y CB 0.486 38.793 38.460 -0.254 0.000 1.330 98 Y HN 0.225 nan 8.280 nan 0.000 0.458 99 P HA 0.245 nan 4.420 nan 0.000 0.274 99 P C -0.450 176.591 177.300 -0.431 0.000 1.231 99 P CA -0.128 62.233 63.100 -1.231 0.000 0.790 99 P CB 1.197 32.342 31.700 -0.924 0.000 0.951 100 T N -1.268 113.077 114.554 -0.349 0.000 3.209 100 T HA 0.432 2.530 4.350 -3.754 0.000 0.366 100 T C -2.809 171.830 174.700 -0.101 0.000 1.293 100 T CA -2.242 59.780 62.100 -0.131 0.000 1.417 100 T CB 0.098 68.921 68.868 -0.075 0.000 1.013 100 T HN 0.092 nan 8.240 nan 0.000 0.572 101 P HA 0.271 nan 4.420 nan 0.000 0.269 101 P C 0.803 178.089 177.300 -0.023 0.000 1.209 101 P CA -0.591 62.480 63.100 -0.048 0.000 0.776 101 P CB 0.888 32.563 31.700 -0.041 0.000 0.876 102 L N 1.179 122.397 121.223 -0.008 0.000 2.341 102 L HA 0.033 2.121 4.340 -3.754 0.000 0.214 102 L C 1.086 177.955 176.870 -0.002 0.000 1.115 102 L CA 0.635 55.474 54.840 -0.002 0.000 0.820 102 L CB -0.163 41.900 42.059 0.006 0.000 0.944 102 L HN 0.271 nan 8.230 nan 0.000 0.452 114 K N 2.413 122.775 120.400 -0.062 0.000 2.350 114 K HA 0.444 2.512 4.320 -3.754 0.000 0.279 114 K C 1.039 177.633 176.600 -0.011 0.000 1.027 114 K CA 0.213 56.477 56.287 -0.037 0.000 0.969 114 K CB 0.934 33.403 32.500 -0.052 0.000 0.954 114 K HN 0.281 nan 8.250 nan 0.000 0.474 115 T N -1.142 113.413 114.554 0.002 0.000 2.856 115 T HA -0.024 2.073 4.350 -3.754 0.000 0.306 115 T C 1.265 175.978 174.700 0.022 0.000 1.062 115 T CA -0.766 61.339 62.100 0.008 0.000 1.083 115 T CB 1.115 69.988 68.868 0.009 0.000 0.984 115 T HN 0.309 nan 8.240 nan 0.000 0.542 116 V N 1.684 121.609 119.914 0.019 0.000 2.407 116 V HA -0.142 1.726 4.120 -3.754 0.000 0.248 116 V C 2.784 178.896 176.094 0.030 0.000 1.055 116 V CA 2.345 64.660 62.300 0.025 0.000 1.049 116 V CB -1.002 30.829 31.823 0.015 0.000 0.662 116 V HN 1.018 nan 8.190 nan 0.000 0.455 117 E N -0.918 119.296 120.200 0.023 0.000 2.150 117 E HA -0.202 1.895 4.350 -3.754 0.000 0.193 117 E C 1.987 178.607 176.600 0.033 0.000 0.985 117 E CA 1.851 58.264 56.400 0.022 0.000 0.814 117 E CB -0.983 28.726 29.700 0.015 0.000 0.752 117 E HN 0.584 nan 8.360 nan 0.000 0.466 118 T N 1.688 116.266 114.554 0.041 0.000 2.812 118 T HA -0.123 1.975 4.350 -3.754 0.000 0.264 118 T C 1.955 176.713 174.700 0.098 0.000 1.042 118 T CA 1.565 63.700 62.100 0.057 0.000 1.140 118 T CB -0.140 68.756 68.868 0.047 0.000 0.870 118 T HN 0.271 nan 8.240 nan 0.000 0.445 119 Q N 0.420 120.292 119.800 0.121 0.000 2.096 119 Q HA -0.096 1.992 4.340 -3.754 0.000 0.204 119 Q C 2.531 178.584 176.000 0.088 0.000 0.982 119 Q CA 1.261 57.176 55.803 0.187 0.000 0.850 119 Q CB -0.527 28.325 28.738 0.190 0.000 0.901 119 Q HN 0.330 nan 8.270 nan 0.000 0.422 120 V N 1.120 121.065 119.914 0.051 0.000 2.255 120 V HA -0.326 1.542 4.120 -3.754 0.000 0.247 120 V C 2.330 178.439 176.094 0.025 0.000 1.051 120 V CA 1.911 64.224 62.300 0.023 0.000 1.018 120 V CB -1.141 30.690 31.823 0.015 0.000 0.641 120 V HN 0.450 nan 8.190 nan 0.000 0.445 121 A N -0.283 122.559 122.820 0.036 0.000 1.892 121 A HA -0.295 1.773 4.320 -3.754 0.000 0.218 121 A C 2.173 179.782 177.584 0.041 0.000 1.188 121 A CA 2.284 54.341 52.037 0.033 0.000 0.631 121 A CB -0.534 18.487 19.000 0.035 0.000 0.822 121 A HN 0.670 nan 8.150 nan 0.000 0.447 122 E N -0.412 119.832 120.200 0.074 0.000 2.046 122 E HA -0.078 2.020 4.350 -3.754 0.000 0.190 122 E C 2.038 178.674 176.600 0.060 0.000 0.982 122 E CA 1.152 57.608 56.400 0.094 0.000 0.800 122 E CB -0.269 29.551 29.700 0.199 0.000 0.756 122 E HN 0.616 nan 8.360 nan 0.000 0.449 123 L N 0.757 121.989 121.223 0.015 0.000 2.072 123 L HA -0.129 1.959 4.340 -3.754 0.000 0.205 123 L C 2.323 179.191 176.870 -0.002 0.000 1.079 123 L CA 0.513 55.339 54.840 -0.023 0.000 0.752 123 L CB -0.219 41.775 42.059 -0.108 0.000 0.906 123 L HN 0.178 nan 8.230 nan 0.000 0.436 124 I N -0.130 120.437 120.570 -0.004 0.000 2.400 124 I HA -0.051 1.867 4.170 -3.754 0.000 0.248 124 I C 2.652 178.767 176.117 -0.003 0.000 1.109 124 I CA 1.320 62.613 61.300 -0.012 0.000 1.425 124 I CB -1.938 36.053 38.000 -0.016 0.000 1.094 124 I HN 0.195 nan 8.210 nan 0.000 0.425 125 G N 1.690 110.495 108.800 0.008 0.000 2.514 125 G HA2 -0.331 1.377 3.960 -3.754 0.000 0.217 125 G HA3 -0.331 1.377 3.960 -3.754 0.000 0.217 125 G C 1.761 176.667 174.900 0.009 0.000 1.198 125 G CA 2.294 47.401 45.100 0.011 0.000 0.780 125 G HN 0.461 nan 8.290 nan 0.000 0.565 126 T N -0.845 113.719 114.554 0.016 0.000 2.746 126 T HA -0.106 1.991 4.350 -3.754 0.000 0.267 126 T C 2.076 176.785 174.700 0.015 0.000 1.039 126 T CA 1.549 63.661 62.100 0.020 0.000 1.142 126 T CB -0.331 68.570 68.868 0.055 0.000 0.866 126 T HN 0.233 nan 8.240 nan 0.000 0.444 127 N N 1.368 120.074 118.700 0.010 0.000 2.416 127 N HA 0.241 2.729 4.740 -3.754 0.000 0.177 127 N C 1.696 177.188 175.510 -0.029 0.000 1.036 127 N CA 1.164 54.203 53.050 -0.020 0.000 0.901 127 N CB 0.110 38.559 38.487 -0.063 0.000 0.976 127 N HN 0.680 nan 8.380 nan 0.000 0.444 128 A N -0.073 122.740 122.820 -0.012 0.000 1.852 128 A HA 0.210 2.278 4.320 -3.754 0.000 0.205 128 A C 1.683 179.292 177.584 0.043 0.000 1.757 128 A CA -0.113 51.922 52.037 -0.002 0.000 1.088 128 A CB 0.133 19.117 19.000 -0.027 0.000 1.079 128 A HN -0.046 nan 8.150 nan 0.000 0.524 129 I N 1.140 121.734 120.570 0.040 0.000 2.233 129 I HA -0.066 1.852 4.170 -3.754 0.000 0.243 129 I C 2.899 179.102 176.117 0.143 0.000 1.093 129 I CA 1.622 62.979 61.300 0.096 0.000 1.380 129 I CB -1.751 36.281 38.000 0.053 0.000 1.067 129 I HN 0.327 nan 8.210 nan 0.000 0.413 130 A N 1.908 124.763 122.820 0.059 0.000 1.883 130 A HA -0.137 1.931 4.320 -3.754 0.000 0.217 130 A C 0.256 177.845 177.584 0.008 0.000 1.186 130 A CA 1.885 53.931 52.037 0.016 0.000 0.624 130 A CB -2.116 16.864 19.000 -0.034 0.000 0.822 130 A HN 0.279 nan 8.150 nan 0.000 0.444 131 P HA -0.189 nan 4.420 nan 0.000 0.216 131 P C 1.482 178.802 177.300 0.033 0.000 1.153 131 P CA 1.308 64.408 63.100 0.000 0.000 0.858 131 P CB -0.174 31.527 31.700 0.002 0.000 0.789 132 F N 0.074 119.999 119.950 -0.042 0.000 2.134 132 F HA -0.151 2.123 4.527 -3.755 0.000 0.299 132 F C 1.878 177.666 175.800 -0.020 0.000 1.097 132 F CA 1.483 59.466 58.000 -0.029 0.000 1.264 132 F CB -0.938 38.048 39.000 -0.024 0.000 1.001 132 F HN -0.249 nan 8.300 nan 0.000 0.479 133 L N -0.181 120.933 121.223 -0.182 0.000 2.056 133 L HA -0.188 1.899 4.340 -3.754 0.000 0.207 133 L C 2.502 179.248 176.870 -0.206 0.000 1.078 133 L CA 1.034 55.711 54.840 -0.271 0.000 0.749 133 L CB -0.780 41.249 42.059 -0.049 0.000 0.901 133 L HN 0.218 nan 8.230 nan 0.000 0.433 134 L N -0.757 120.396 121.223 -0.118 0.000 2.012 134 L HA -0.221 1.867 4.340 -3.754 0.000 0.210 134 L C 2.654 179.494 176.870 -0.051 0.000 1.073 134 L CA 1.606 56.405 54.840 -0.068 0.000 0.748 134 L CB -0.939 41.080 42.059 -0.066 0.000 0.891 134 L HN 0.256 nan 8.230 nan 0.000 0.431 135 T N -0.444 114.043 114.554 -0.113 0.000 2.684 135 T HA -0.265 1.833 4.350 -3.754 0.000 0.267 135 T C 1.935 176.583 174.700 -0.085 0.000 1.036 135 T CA 1.582 63.623 62.100 -0.098 0.000 1.148 135 T CB -0.207 68.590 68.868 -0.118 0.000 0.863 135 T HN 0.213 nan 8.240 nan 0.000 0.436 136 M N 0.920 120.365 119.600 -0.259 0.000 2.065 136 M HA -0.140 2.088 4.480 -3.754 0.000 0.259 136 M C 2.737 178.958 176.300 -0.132 0.000 1.071 136 M CA 1.560 56.703 55.300 -0.262 0.000 1.109 136 M CB -0.496 31.843 32.600 -0.434 0.000 1.313 136 M HN 0.186 nan 8.290 nan 0.000 0.408 137 S N 0.242 115.882 115.700 -0.099 0.000 2.370 137 S HA -0.184 2.033 4.470 -3.754 0.000 0.226 137 S C 1.591 176.202 174.600 0.018 0.000 1.033 137 S CA 1.489 59.661 58.200 -0.047 0.000 1.011 137 S CB -0.575 62.612 63.200 -0.022 0.000 0.852 137 S HN 0.442 nan 8.310 nan 0.000 0.457 138 F N 2.339 122.253 119.950 -0.060 0.000 2.095 138 F HA -0.171 2.105 4.527 -3.752 0.000 0.298 138 F C 2.323 178.103 175.800 -0.034 0.000 1.104 138 F CA 1.302 59.303 58.000 0.001 0.000 1.232 138 F CB -0.595 38.399 39.000 -0.011 0.000 0.987 138 F HN 0.185 nan 8.300 nan 0.000 0.475 139 A N -0.362 122.517 122.820 0.098 0.000 1.898 139 A HA -0.229 1.839 4.320 -3.754 0.000 0.216 139 A C 2.060 179.498 177.584 -0.242 0.000 1.181 139 A CA 1.644 53.622 52.037 -0.097 0.000 0.620 139 A CB -0.986 17.937 19.000 -0.127 0.000 0.819 139 A HN 0.526 nan 8.150 nan 0.000 0.442 140 Q N -0.400 119.285 119.800 -0.192 0.000 2.124 140 Q HA -0.094 1.994 4.340 -3.754 0.000 0.202 140 Q C 1.998 177.866 176.000 -0.220 0.000 0.977 140 Q CA 1.369 57.054 55.803 -0.196 0.000 0.850 140 Q CB -0.146 28.500 28.738 -0.152 0.000 0.901 140 Q HN 0.440 nan 8.270 nan 0.000 0.429 141 R N 0.046 120.396 120.500 -0.250 0.000 2.307 141 R HA 0.052 2.140 4.340 -3.754 0.000 0.199 141 R C 0.265 176.392 176.300 -0.290 0.000 1.000 141 R CA 0.260 56.138 56.100 -0.370 0.000 1.023 141 R CB 0.090 30.095 30.300 -0.492 0.000 0.908 141 R HN 0.374 nan 8.270 nan 0.000 0.473 154 L N 1.790 123.090 121.223 0.127 0.000 2.276 154 L HA 0.706 2.794 4.340 -3.754 0.000 0.286 154 L C 0.489 177.458 176.870 0.166 0.000 1.061 154 L CA -0.355 54.615 54.840 0.216 0.000 0.807 154 L CB 1.252 43.467 42.059 0.260 0.000 1.177 154 L HN 0.641 nan 8.230 nan 0.000 0.429 155 S N 3.207 118.979 115.700 0.120 0.000 2.596 155 S HA 0.755 2.973 4.470 -3.754 0.000 0.270 155 S C -1.005 173.468 174.600 -0.213 0.000 1.155 155 S CA -0.906 57.276 58.200 -0.030 0.000 0.827 155 S CB 1.716 64.891 63.200 -0.043 0.000 1.130 155 S HN 0.403 nan 8.310 nan 0.000 0.467 156 I N 1.283 121.704 120.570 -0.248 0.000 2.509 156 I HA 0.619 2.537 4.170 -3.754 0.000 0.293 156 I C -1.183 174.819 176.117 -0.191 0.000 1.020 156 I CA -1.152 59.956 61.300 -0.321 0.000 1.088 156 I CB 2.216 39.993 38.000 -0.373 0.000 1.267 156 I HN 0.491 nan 8.210 nan 0.000 0.430 157 V N 5.167 124.978 119.914 -0.173 0.000 2.444 157 V HA 0.418 2.286 4.120 -3.754 0.000 0.294 157 V C -0.536 175.496 176.094 -0.103 0.000 1.022 157 V CA -0.760 61.469 62.300 -0.118 0.000 0.850 157 V CB 1.791 33.552 31.823 -0.104 0.000 0.992 157 V HN 0.637 nan 8.190 nan 0.000 0.426 158 N N 4.299 122.950 118.700 -0.082 0.000 2.400 158 N HA 0.459 2.947 4.740 -3.754 0.000 0.288 158 N C -0.948 174.528 175.510 -0.058 0.000 1.024 158 N CA -0.609 52.400 53.050 -0.070 0.000 0.894 158 N CB 2.343 40.792 38.487 -0.063 0.000 1.173 158 N HN 0.402 nan 8.380 nan 0.000 0.487 159 L N 2.486 123.677 121.223 -0.052 0.000 2.295 159 L HA 0.273 2.361 4.340 -3.754 0.000 0.288 159 L C 0.602 177.439 176.870 -0.056 0.000 1.079 159 L CA -0.075 54.736 54.840 -0.047 0.000 0.830 159 L CB -0.345 41.691 42.059 -0.037 0.000 1.200 159 L HN 0.549 nan 8.230 nan 0.000 0.438 160 C N 2.369 121.632 119.300 -0.063 0.000 2.269 160 C HA 0.550 2.757 4.460 -3.754 0.000 0.358 160 C C 0.411 175.354 174.990 -0.080 0.000 2.879 160 C CA -0.476 58.492 59.018 -0.084 0.000 1.858 160 C CB 1.574 29.262 27.740 -0.086 0.000 2.419 160 C HN 0.757 nan 8.230 nan 0.000 0.366 161 D N -1.326 119.019 120.400 -0.092 0.000 2.890 161 D HA 0.446 2.833 4.640 -3.754 0.000 0.233 161 D C 0.154 176.412 176.300 -0.070 0.000 1.306 161 D CA -0.210 53.749 54.000 -0.068 0.000 0.929 161 D CB 1.631 42.403 40.800 -0.046 0.000 1.512 161 D HN 0.532 nan 8.370 nan 0.000 0.568 162 A N 3.830 126.620 122.820 -0.050 0.000 2.121 162 A HA -0.051 2.017 4.320 -3.754 0.000 0.218 162 A C 1.443 179.014 177.584 -0.021 0.000 1.154 162 A CA 0.898 52.914 52.037 -0.036 0.000 0.679 162 A CB -0.168 18.817 19.000 -0.024 0.000 0.795 162 A HN 0.576 nan 8.150 nan 0.000 0.458 163 M N -0.571 119.021 119.600 -0.013 0.000 2.549 163 M HA 0.163 2.390 4.480 -3.754 0.000 0.273 163 M C 1.441 177.758 176.300 0.027 0.000 1.213 163 M CA 0.092 55.405 55.300 0.021 0.000 0.976 163 M CB -0.222 32.400 32.600 0.037 0.000 1.457 163 M HN 0.199 nan 8.290 nan 0.000 0.485 164 V N 1.508 121.401 119.914 -0.035 0.000 2.469 164 V HA -0.226 1.641 4.120 -3.754 0.000 0.251 164 V C 1.299 177.421 176.094 0.048 0.000 1.064 164 V CA 2.070 64.317 62.300 -0.088 0.000 1.066 164 V CB -0.100 31.505 31.823 -0.363 0.000 0.667 164 V HN 0.392 nan 8.190 nan 0.000 0.461 165 D N -0.781 119.656 120.400 0.061 0.000 2.339 165 D HA 0.075 2.463 4.640 -3.754 0.000 0.217 165 D C 0.770 177.137 176.300 0.111 0.000 1.050 165 D CA 0.319 54.398 54.000 0.132 0.000 0.856 165 D CB 0.305 41.167 40.800 0.103 0.000 0.922 165 D HN 0.518 nan 8.370 nan 0.000 0.518 166 Q N 1.029 120.890 119.800 0.101 0.000 2.943 166 Q HA 0.221 2.309 4.340 -3.754 0.000 0.327 166 Q C -2.415 173.660 176.000 0.125 0.000 0.937 166 Q CA -1.322 54.544 55.803 0.106 0.000 0.914 166 Q CB 2.107 30.902 28.738 0.096 0.000 1.339 166 Q HN 0.076 nan 8.270 nan 0.000 0.417 167 P HA 0.098 nan 4.420 nan 0.000 0.274 167 P C -0.271 177.125 177.300 0.160 0.000 1.246 167 P CA -0.445 62.750 63.100 0.159 0.000 0.795 167 P CB 0.909 32.724 31.700 0.193 0.000 1.006 168 C N 1.592 120.966 119.300 0.123 0.000 2.653 168 C HA 0.187 2.395 4.460 -3.754 0.000 0.421 168 C C 1.210 176.367 174.990 0.279 0.000 1.334 168 C CA -0.244 58.848 59.018 0.124 0.000 1.885 168 C CB -1.135 26.446 27.740 -0.265 0.000 2.645 168 C HN 0.591 nan 8.230 nan 0.000 0.601 169 M N 3.905 123.666 119.600 0.269 0.000 2.248 169 M HA 0.325 2.553 4.480 -3.754 0.000 0.343 169 M C 1.024 177.521 176.300 0.327 0.000 1.243 169 M CA 1.315 56.762 55.300 0.246 0.000 1.025 169 M CB -0.359 32.350 32.600 0.182 0.000 1.759 169 M HN 1.189 nan 8.290 nan 0.000 0.452 170 A N 3.950 126.889 122.820 0.198 0.000 2.887 170 A HA -0.222 1.846 4.320 -3.754 0.000 0.257 170 A C 0.196 177.764 177.584 -0.027 0.000 1.372 170 A CA 1.361 53.441 52.037 0.072 0.000 0.879 170 A CB -2.706 16.289 19.000 -0.008 0.000 1.082 170 A HN 0.787 nan 8.150 nan 0.000 0.703 171 F N 0.407 120.380 119.950 0.038 0.000 2.963 171 F HA 0.307 2.583 4.527 -3.752 0.000 0.321 171 F C 1.702 177.562 175.800 0.100 0.000 1.234 171 F CA 0.607 58.633 58.000 0.044 0.000 1.296 171 F CB 0.242 39.283 39.000 0.069 0.000 0.981 171 F HN 0.180 nan 8.300 nan 0.000 0.507 172 S N 0.315 116.105 115.700 0.150 0.000 2.359 172 S HA -0.200 2.018 4.470 -3.754 0.000 0.223 172 S C 2.261 176.919 174.600 0.096 0.000 1.039 172 S CA 1.472 59.739 58.200 0.112 0.000 1.042 172 S CB -0.270 62.961 63.200 0.053 0.000 0.915 172 S HN 0.451 nan 8.310 nan 0.000 0.439 173 L N -0.269 120.987 121.223 0.055 0.000 2.017 173 L HA -0.152 1.935 4.340 -3.754 0.000 0.208 173 L C 2.363 179.269 176.870 0.061 0.000 1.073 173 L CA 1.771 56.627 54.840 0.027 0.000 0.745 173 L CB -0.666 41.380 42.059 -0.022 0.000 0.894 173 L HN 0.362 nan 8.230 nan 0.000 0.432 174 Y N 1.024 121.326 120.300 0.003 0.000 2.081 174 Y HA -0.358 1.939 4.550 -3.755 0.000 0.280 174 Y C 2.589 178.560 175.900 0.118 0.000 1.163 174 Y CA 2.211 60.361 58.100 0.084 0.000 1.135 174 Y CB -0.495 38.107 38.460 0.237 0.000 0.970 174 Y HN 0.223 nan 8.280 nan 0.000 0.498 175 N N -0.093 118.687 118.700 0.134 0.000 2.166 175 N HA -0.211 2.277 4.740 -3.754 0.000 0.186 175 N C 1.856 177.397 175.510 0.052 0.000 1.019 175 N CA 1.736 54.824 53.050 0.065 0.000 0.856 175 N CB -0.198 38.428 38.487 0.231 0.000 0.993 175 N HN 0.485 nan 8.380 nan 0.000 0.426 176 M N 0.184 119.812 119.600 0.047 0.000 2.108 176 M HA -0.094 2.134 4.480 -3.754 0.000 0.261 176 M C 2.349 178.644 176.300 -0.008 0.000 1.066 176 M CA 1.775 57.091 55.300 0.026 0.000 1.107 176 M CB -0.564 32.037 32.600 0.003 0.000 1.356 176 M HN 0.208 nan 8.290 nan 0.000 0.406 177 G N 0.419 109.178 108.800 -0.069 0.000 2.421 177 G HA2 -0.200 1.508 3.960 -3.754 0.000 0.216 177 G HA3 -0.200 1.508 3.960 -3.754 0.000 0.216 177 G C 1.653 176.466 174.900 -0.145 0.000 1.171 177 G CA 0.783 45.822 45.100 -0.102 0.000 0.775 177 G HN 0.229 nan 8.290 nan 0.000 0.543 178 K N 0.170 120.410 120.400 -0.266 0.000 2.097 178 K HA -0.031 2.036 4.320 -3.754 0.000 0.205 178 K C 2.094 178.593 176.600 -0.168 0.000 1.050 178 K CA 0.734 56.859 56.287 -0.271 0.000 0.938 178 K CB -0.652 31.592 32.500 -0.426 0.000 0.718 178 K HN 0.398 nan 8.250 nan 0.000 0.442 179 H N 0.551 119.550 119.070 -0.119 0.000 2.321 179 H HA -0.026 2.279 4.556 -3.751 0.000 0.300 179 H C 1.934 177.224 175.328 -0.063 0.000 1.087 179 H CA 1.603 57.608 56.048 -0.071 0.000 1.319 179 H CB 0.061 29.793 29.762 -0.051 0.000 1.379 179 H HN 0.185 nan 8.280 nan 0.000 0.501 180 A N 1.089 123.945 122.820 0.060 0.000 1.917 180 A HA -0.192 1.875 4.320 -3.754 0.000 0.219 180 A C 2.510 180.086 177.584 -0.014 0.000 1.182 180 A CA 1.663 53.702 52.037 0.003 0.000 0.633 180 A CB -0.876 18.109 19.000 -0.025 0.000 0.819 180 A HN 0.329 nan 8.150 nan 0.000 0.448 181 L N -0.206 120.995 121.223 -0.036 0.000 2.131 181 L HA -0.092 1.996 4.340 -3.754 0.000 0.210 181 L C 2.376 179.223 176.870 -0.039 0.000 1.092 181 L CA 1.649 56.465 54.840 -0.040 0.000 0.759 181 L CB -0.394 41.624 42.059 -0.069 0.000 0.903 181 L HN 0.168 nan 8.230 nan 0.000 0.435 182 V N -0.205 119.679 119.914 -0.050 0.000 2.343 182 V HA -0.219 1.649 4.120 -3.754 0.000 0.247 182 V C 2.584 178.671 176.094 -0.012 0.000 1.051 182 V CA 1.818 64.092 62.300 -0.043 0.000 1.036 182 V CB -1.595 30.191 31.823 -0.063 0.000 0.654 182 V HN 0.609 nan 8.190 nan 0.000 0.451 183 G N -0.199 108.604 108.800 0.004 0.000 2.418 183 G HA2 -0.245 1.463 3.960 -3.754 0.000 0.217 183 G HA3 -0.245 1.463 3.960 -3.754 0.000 0.217 183 G C 1.581 176.488 174.900 0.012 0.000 1.158 183 G CA 1.091 46.197 45.100 0.010 0.000 0.771 183 G HN 0.432 nan 8.290 nan 0.000 0.545 184 L N 1.161 122.393 121.223 0.014 0.000 2.012 184 L HA -0.070 2.018 4.340 -3.754 0.000 0.210 184 L C 2.920 179.807 176.870 0.027 0.000 1.073 184 L CA 2.769 57.635 54.840 0.042 0.000 0.748 184 L CB -1.112 40.983 42.059 0.060 0.000 0.891 184 L HN 0.211 nan 8.230 nan 0.000 0.431 185 T N -0.606 113.949 114.554 0.002 0.000 2.635 185 T HA -0.270 1.828 4.350 -3.754 0.000 0.267 185 T C 1.816 176.513 174.700 -0.005 0.000 1.040 185 T CA 2.042 64.134 62.100 -0.013 0.000 1.156 185 T CB -0.310 68.542 68.868 -0.027 0.000 0.863 185 T HN 0.496 nan 8.240 nan 0.000 0.430 186 Q N 0.537 120.337 119.800 -0.001 0.000 2.050 186 Q HA -0.069 2.019 4.340 -3.754 0.000 0.202 186 Q C 2.822 178.830 176.000 0.013 0.000 0.980 186 Q CA 1.539 57.344 55.803 0.003 0.000 0.840 186 Q CB -0.236 28.505 28.738 0.004 0.000 0.898 186 Q HN 0.371 nan 8.270 nan 0.000 0.424 187 S N 0.496 116.210 115.700 0.023 0.000 2.368 187 S HA -0.154 2.064 4.470 -3.754 0.000 0.225 187 S C 2.028 176.658 174.600 0.050 0.000 1.030 187 S CA 1.039 59.262 58.200 0.037 0.000 0.999 187 S CB -0.283 62.945 63.200 0.046 0.000 0.844 187 S HN 0.502 nan 8.310 nan 0.000 0.459 188 A N 1.525 124.376 122.820 0.051 0.000 1.898 188 A HA 0.149 2.216 4.320 -3.754 0.000 0.216 188 A C 2.354 179.961 177.584 0.038 0.000 1.181 188 A CA 1.649 53.716 52.037 0.050 0.000 0.620 188 A CB -1.119 17.901 19.000 0.035 0.000 0.819 188 A HN 0.504 nan 8.150 nan 0.000 0.442 189 A N -0.289 122.541 122.820 0.016 0.000 1.892 189 A HA -0.133 1.935 4.320 -3.754 0.000 0.218 189 A C 2.185 179.776 177.584 0.011 0.000 1.188 189 A CA 1.868 53.907 52.037 0.004 0.000 0.631 189 A CB -0.691 18.300 19.000 -0.016 0.000 0.822 189 A HN 0.761 nan 8.150 nan 0.000 0.447 190 L N -0.448 120.784 121.223 0.015 0.000 2.056 190 L HA -0.119 1.969 4.340 -3.754 0.000 0.207 190 L C 2.317 179.209 176.870 0.037 0.000 1.078 190 L CA 2.663 57.512 54.840 0.015 0.000 0.749 190 L CB -0.354 41.715 42.059 0.016 0.000 0.901 190 L HN 0.591 nan 8.230 nan 0.000 0.433 191 E N -0.906 119.332 120.200 0.064 0.000 2.170 191 E HA -0.103 1.995 4.350 -3.754 0.000 0.191 191 E C 2.020 178.725 176.600 0.174 0.000 0.981 191 E CA 0.686 57.147 56.400 0.101 0.000 0.830 191 E CB -0.003 29.761 29.700 0.105 0.000 0.775 191 E HN 0.580 nan 8.360 nan 0.000 0.470 192 L N 0.032 121.357 121.223 0.169 0.000 2.529 192 L HA 0.211 2.298 4.340 -3.754 0.000 0.223 192 L C 2.424 179.425 176.870 0.219 0.000 1.113 192 L CA 0.328 55.333 54.840 0.275 0.000 0.861 192 L CB -0.120 42.044 42.059 0.175 0.000 1.012 192 L HN 0.138 nan 8.230 nan 0.000 0.461 193 A N 1.548 124.424 122.820 0.094 0.000 1.927 193 A HA -0.167 1.901 4.320 -3.754 0.000 0.220 193 A C -0.006 177.579 177.584 0.002 0.000 1.185 193 A CA 1.844 53.899 52.037 0.030 0.000 0.639 193 A CB -1.726 17.262 19.000 -0.020 0.000 0.820 193 A HN 0.288 nan 8.150 nan 0.000 0.451 194 P HA -0.129 nan 4.420 nan 0.000 0.219 194 P C 0.487 177.644 177.300 -0.239 0.000 1.146 194 P CA 0.994 63.974 63.100 -0.199 0.000 0.808 194 P CB -0.183 31.302 31.700 -0.358 0.000 0.779 195 Y N -1.602 118.709 120.300 0.019 0.000 2.529 195 Y HA 0.281 2.577 4.550 -3.756 0.000 0.290 195 Y C 1.831 177.751 175.900 0.033 0.000 1.177 195 Y CA 0.426 58.541 58.100 0.025 0.000 1.305 195 Y CB -0.675 37.805 38.460 0.034 0.000 1.047 195 Y HN -0.036 nan 8.280 nan 0.000 0.522 196 G N 1.188 110.068 108.800 0.133 0.000 2.160 196 G HA2 -0.313 1.395 3.960 -3.754 0.000 0.251 196 G HA3 -0.313 1.395 3.960 -3.754 0.000 0.251 196 G C -0.065 174.907 174.900 0.120 0.000 1.008 196 G CA 0.119 45.277 45.100 0.096 0.000 0.724 196 G HN 0.381 nan 8.290 nan 0.000 0.514 197 I N 0.702 121.368 120.570 0.160 0.000 2.304 197 I HA 0.394 2.311 4.170 -3.754 0.000 0.291 197 I C 0.980 177.147 176.117 0.083 0.000 1.018 197 I CA -0.704 60.694 61.300 0.163 0.000 1.260 197 I CB 0.890 39.038 38.000 0.247 0.000 1.390 197 I HN 0.024 nan 8.210 nan 0.000 0.475 198 R N 4.730 125.253 120.500 0.039 0.000 2.500 198 R HA 0.734 2.821 4.340 -3.754 0.000 0.277 198 R C -1.064 175.212 176.300 -0.039 0.000 1.026 198 R CA -0.719 55.373 56.100 -0.013 0.000 1.058 198 R CB 1.850 32.129 30.300 -0.035 0.000 1.078 198 R HN 0.359 nan 8.270 nan 0.000 0.509 199 V N 2.887 122.772 119.914 -0.049 0.000 2.567 199 V HA 0.379 2.247 4.120 -3.754 0.000 0.298 199 V C -0.713 175.346 176.094 -0.057 0.000 1.047 199 V CA -0.946 61.315 62.300 -0.065 0.000 0.880 199 V CB 1.638 33.432 31.823 -0.049 0.000 1.009 199 V HN 0.802 nan 8.190 nan 0.000 0.429 200 N N 2.025 120.686 118.700 -0.066 0.000 2.647 200 N HA 0.737 3.225 4.740 -3.754 0.000 0.266 200 N C -0.351 175.129 175.510 -0.049 0.000 1.373 200 N CA -0.385 52.636 53.050 -0.049 0.000 0.807 200 N CB 2.953 41.411 38.487 -0.047 0.000 1.513 200 N HN 0.817 nan 8.380 nan 0.000 0.505 201 G N -0.503 108.276 108.800 -0.034 0.000 2.498 201 G HA2 0.614 2.322 3.960 -3.754 0.000 0.312 201 G HA3 0.614 2.322 3.960 -3.754 0.000 0.312 201 G C -1.186 173.701 174.900 -0.021 0.000 1.230 201 G CA -0.352 44.726 45.100 -0.036 0.000 0.968 201 G HN 0.251 nan 8.290 nan 0.000 0.481 202 V N 0.403 120.301 119.914 -0.027 0.000 2.487 202 V HA 0.692 2.560 4.120 -3.754 0.000 0.298 202 V C 0.109 176.184 176.094 -0.032 0.000 1.028 202 V CA -0.727 61.563 62.300 -0.017 0.000 0.860 202 V CB 1.584 33.400 31.823 -0.013 0.000 0.991 202 V HN 1.115 nan 8.190 nan 0.000 0.427 203 A N 7.158 129.960 122.820 -0.030 0.000 2.399 203 A HA 0.805 2.872 4.320 -3.754 0.000 0.327 203 A C -2.759 174.800 177.584 -0.042 0.000 1.367 203 A CA -1.658 50.353 52.037 -0.042 0.000 0.842 203 A CB 0.551 19.524 19.000 -0.045 0.000 1.142 203 A HN 0.599 nan 8.150 nan 0.000 0.495 204 P HA 0.209 nan 4.420 nan 0.000 0.269 204 P C 1.016 178.275 177.300 -0.067 0.000 1.215 204 P CA 0.383 63.446 63.100 -0.061 0.000 0.780 204 P CB 1.252 32.903 31.700 -0.081 0.000 0.898 205 G N 1.121 109.885 108.800 -0.060 0.000 2.618 205 G HA2 0.131 1.839 3.960 -3.754 0.000 0.222 205 G HA3 0.131 1.839 3.960 -3.754 0.000 0.222 205 G C -0.469 174.366 174.900 -0.109 0.000 1.520 205 G CA 0.125 45.191 45.100 -0.056 0.000 0.930 205 G HN 0.435 nan 8.290 nan 0.000 0.547 206 V N 1.140 121.003 119.914 -0.085 0.000 2.334 206 V HA 0.554 2.422 4.120 -3.754 0.000 0.281 206 V C 0.280 176.314 176.094 -0.100 0.000 1.016 206 V CA -0.303 61.915 62.300 -0.137 0.000 0.832 206 V CB 0.949 32.721 31.823 -0.086 0.000 0.999 206 V HN 0.512 nan 8.190 nan 0.000 0.439 207 S N 4.748 120.369 115.700 -0.132 0.000 3.339 207 S HA 0.571 2.788 4.470 -3.754 0.000 0.221 207 S C 0.138 174.678 174.600 -0.100 0.000 1.059 207 S CA -0.653 57.490 58.200 -0.095 0.000 1.365 207 S CB 0.412 63.559 63.200 -0.088 0.000 1.065 207 S HN 0.535 nan 8.310 nan 0.000 0.618 208 L N 2.688 123.859 121.223 -0.087 0.000 2.660 208 L HA 0.078 2.166 4.340 -3.754 0.000 0.272 208 L C -0.417 176.389 176.870 -0.107 0.000 1.194 208 L CA -0.024 54.770 54.840 -0.076 0.000 0.945 208 L CB -0.590 41.434 42.059 -0.057 0.000 1.212 208 L HN 0.465 nan 8.230 nan 0.000 0.490 209 L N 5.743 126.914 121.223 -0.087 0.000 2.436 209 L HA 0.277 2.364 4.340 -3.754 0.000 0.265 209 L C -1.719 175.117 176.870 -0.058 0.000 1.168 209 L CA -1.716 53.063 54.840 -0.101 0.000 0.815 209 L CB -0.021 42.001 42.059 -0.062 0.000 1.109 209 L HN 0.402 nan 8.230 nan 0.000 0.462 210 P HA -0.118 nan 4.420 nan 0.000 0.264 210 P C 0.645 177.958 177.300 0.022 0.000 1.179 210 P CA 0.119 63.230 63.100 0.017 0.000 0.763 210 P CB 0.592 32.337 31.700 0.074 0.000 0.806 211 V N 3.152 123.082 119.914 0.026 0.000 2.490 211 V HA -0.244 1.624 4.120 -3.754 0.000 0.250 211 V C 1.915 178.025 176.094 0.027 0.000 1.061 211 V CA 2.583 64.896 62.300 0.022 0.000 1.064 211 V CB -1.127 30.708 31.823 0.019 0.000 0.670 211 V HN 0.682 nan 8.190 nan 0.000 0.461 212 A N -0.638 122.204 122.820 0.037 0.000 1.969 212 A HA 0.035 2.103 4.320 -3.754 0.000 0.218 212 A C 1.574 179.184 177.584 0.043 0.000 1.169 212 A CA 0.939 52.998 52.037 0.038 0.000 0.635 212 A CB -0.447 18.579 19.000 0.042 0.000 0.810 212 A HN 0.572 nan 8.150 nan 0.000 0.445 213 M N 1.353 120.983 119.600 0.051 0.000 2.290 213 M HA 0.132 2.359 4.480 -3.754 0.000 0.356 213 M C 0.774 177.107 176.300 0.055 0.000 1.448 213 M CA 0.131 55.468 55.300 0.062 0.000 0.993 213 M CB 0.102 32.743 32.600 0.068 0.000 1.934 213 M HN 0.356 nan 8.290 nan 0.000 0.461 214 G N 3.801 112.635 108.800 0.058 0.000 2.432 214 G HA2 0.009 1.717 3.960 -3.754 0.000 0.239 214 G HA3 0.009 1.717 3.960 -3.754 0.000 0.239 214 G C 0.632 175.564 174.900 0.053 0.000 1.291 214 G CA -0.533 44.596 45.100 0.048 0.000 0.863 214 G HN 0.862 nan 8.290 nan 0.000 0.560 215 E N 0.913 121.138 120.200 0.042 0.000 2.171 215 E HA -0.180 1.917 4.350 -3.754 0.000 0.197 215 E C 2.446 179.075 176.600 0.047 0.000 0.997 215 E CA 1.384 57.809 56.400 0.042 0.000 0.810 215 E CB 0.053 29.770 29.700 0.029 0.000 0.738 215 E HN 0.876 nan 8.360 nan 0.000 0.467 216 E N 1.011 121.236 120.200 0.042 0.000 2.150 216 E HA -0.216 1.882 4.350 -3.754 0.000 0.193 216 E C 1.820 178.450 176.600 0.050 0.000 0.985 216 E CA 1.170 57.592 56.400 0.037 0.000 0.814 216 E CB -0.197 29.518 29.700 0.026 0.000 0.752 216 E HN 0.409 nan 8.360 nan 0.000 0.466 217 E N 1.048 121.294 120.200 0.078 0.000 2.122 217 E HA -0.082 2.015 4.350 -3.754 0.000 0.190 217 E C 2.028 178.752 176.600 0.207 0.000 0.977 217 E CA 0.377 56.852 56.400 0.124 0.000 0.820 217 E CB 0.150 29.937 29.700 0.146 0.000 0.770 217 E HN 0.154 nan 8.360 nan 0.000 0.462 218 K N 0.600 121.100 120.400 0.166 0.000 2.044 218 K HA -0.184 1.884 4.320 -3.754 0.000 0.210 218 K C 1.724 178.421 176.600 0.162 0.000 1.049 218 K CA 1.696 58.084 56.287 0.168 0.000 0.927 218 K CB -0.096 32.459 32.500 0.091 0.000 0.713 218 K HN 0.146 nan 8.250 nan 0.000 0.443 219 D N 0.519 120.978 120.400 0.098 0.000 2.178 219 D HA -0.159 2.229 4.640 -3.754 0.000 0.201 219 D C 1.744 178.066 176.300 0.037 0.000 0.980 219 D CA 0.913 54.950 54.000 0.061 0.000 0.842 219 D CB -0.040 40.780 40.800 0.033 0.000 0.948 219 D HN 0.215 nan 8.370 nan 0.000 0.472 220 K N -0.251 120.156 120.400 0.012 0.000 2.097 220 K HA -0.166 1.902 4.320 -3.754 0.000 0.206 220 K C 1.937 178.424 176.600 -0.189 0.000 1.049 220 K CA 0.979 57.192 56.287 -0.123 0.000 0.933 220 K CB -0.230 32.148 32.500 -0.203 0.000 0.717 220 K HN 0.186 nan 8.250 nan 0.000 0.442 221 W N 1.071 122.366 121.300 -0.008 0.000 2.441 221 W HA 0.076 2.484 4.660 -3.754 0.000 0.302 221 W C 2.529 179.037 176.519 -0.019 0.000 1.191 221 W CA 0.638 57.974 57.345 -0.015 0.000 1.327 221 W CB -0.108 29.341 29.460 -0.019 0.000 1.128 221 W HN 0.022 nan 8.180 nan 0.000 0.522 222 R N 0.403 121.023 120.500 0.201 0.000 2.096 222 R HA -0.170 1.918 4.340 -3.754 0.000 0.240 222 R C 2.090 178.424 176.300 0.056 0.000 1.139 222 R CA 1.770 57.934 56.100 0.106 0.000 0.952 222 R CB -0.609 29.736 30.300 0.074 0.000 0.854 222 R HN 0.159 nan 8.270 nan 0.000 0.436 223 R N 0.806 121.322 120.500 0.026 0.000 2.200 223 R HA -0.136 1.952 4.340 -3.754 0.000 0.234 223 R C 1.851 178.140 176.300 -0.019 0.000 1.127 223 R CA 1.284 57.380 56.100 -0.006 0.000 0.989 223 R CB -0.087 30.196 30.300 -0.027 0.000 0.869 223 R HN 0.263 nan 8.270 nan 0.000 0.459 224 K N 0.142 120.532 120.400 -0.015 0.000 2.366 224 K HA 0.034 2.102 4.320 -3.754 0.000 0.198 224 K C 0.255 176.857 176.600 0.004 0.000 1.044 224 K CA 0.367 56.639 56.287 -0.025 0.000 0.973 224 K CB 0.399 32.883 32.500 -0.027 0.000 0.767 224 K HN -0.066 nan 8.250 nan 0.000 0.475 225 V N 3.293 123.223 119.914 0.026 0.000 2.405 225 V HA 0.039 1.907 4.120 -3.754 0.000 0.264 225 V C -1.680 174.416 176.094 0.004 0.000 1.048 225 V CA -1.239 61.076 62.300 0.025 0.000 0.966 225 V CB 1.000 32.846 31.823 0.038 0.000 1.015 225 V HN 0.018 nan 8.190 nan 0.000 0.477 226 P HA -0.125 nan 4.420 nan 0.000 0.215 226 P C 0.662 177.958 177.300 -0.006 0.000 1.157 226 P CA 0.656 63.749 63.100 -0.011 0.000 0.868 226 P CB 0.171 31.863 31.700 -0.013 0.000 0.788 227 L N -0.232 120.989 121.223 -0.004 0.000 2.395 227 L HA 0.393 2.481 4.340 -3.754 0.000 0.268 227 L C 1.170 178.039 176.870 -0.002 0.000 1.223 227 L CA 0.582 55.419 54.840 -0.004 0.000 1.093 227 L CB -1.329 40.726 42.059 -0.006 0.000 1.349 227 L HN 0.321 nan 8.230 nan 0.000 0.427 228 G N 2.750 111.549 108.800 -0.002 0.000 2.194 228 G HA2 -0.323 1.384 3.960 -3.754 0.000 0.236 228 G HA3 -0.323 1.384 3.960 -3.754 0.000 0.236 228 G C 0.704 175.606 174.900 0.003 0.000 0.987 228 G CA 0.003 45.102 45.100 -0.000 0.000 0.635 228 G HN 0.542 nan 8.290 nan 0.000 0.520 229 R N -0.906 119.598 120.500 0.006 0.000 3.416 229 R HA -0.190 1.898 4.340 -3.754 0.000 0.263 229 R C 0.732 177.043 176.300 0.019 0.000 1.053 229 R CA 2.017 58.124 56.100 0.011 0.000 0.705 229 R CB -1.694 28.609 30.300 0.005 0.000 1.124 229 R HN 1.227 nan 8.270 nan 0.000 0.444 230 R N -0.983 119.529 120.500 0.020 0.000 2.764 230 R HA 0.470 2.558 4.340 -3.754 0.000 0.270 230 R C -0.672 175.641 176.300 0.021 0.000 1.014 230 R CA -1.241 54.872 56.100 0.021 0.000 0.904 230 R CB 1.241 31.548 30.300 0.011 0.000 1.236 230 R HN 0.069 nan 8.270 nan 0.000 0.466 231 E N 1.692 121.902 120.200 0.017 0.000 2.349 231 E HA 0.375 2.472 4.350 -3.754 0.000 0.262 231 E C -0.526 176.068 176.600 -0.010 0.000 1.088 231 E CA -0.569 55.832 56.400 0.002 0.000 0.899 231 E CB 1.222 30.917 29.700 -0.009 0.000 1.044 231 E HN 0.665 nan 8.360 nan 0.000 0.420 232 A N 2.130 124.937 122.820 -0.021 0.000 2.462 232 A HA 0.248 2.316 4.320 -3.754 0.000 0.243 232 A C 0.581 178.150 177.584 -0.025 0.000 1.076 232 A CA 0.091 52.115 52.037 -0.023 0.000 0.773 232 A CB -0.112 18.871 19.000 -0.029 0.000 1.010 232 A HN 0.738 nan 8.150 nan 0.000 0.493 233 S N 1.672 117.361 115.700 -0.019 0.000 2.593 233 S HA 0.424 2.641 4.470 -3.754 0.000 0.269 233 S C 1.270 175.858 174.600 -0.021 0.000 1.334 233 S CA -0.121 58.069 58.200 -0.018 0.000 1.015 233 S CB 1.095 64.288 63.200 -0.011 0.000 0.912 233 S HN 1.617 nan 8.310 nan 0.000 0.541 234 A N 1.063 123.871 122.820 -0.021 0.000 1.972 234 A HA -0.032 2.036 4.320 -3.754 0.000 0.219 234 A C 1.964 179.539 177.584 -0.014 0.000 1.169 234 A CA 1.613 53.637 52.037 -0.021 0.000 0.635 234 A CB -1.024 17.965 19.000 -0.018 0.000 0.810 234 A HN 0.888 nan 8.150 nan 0.000 0.446 235 E N -0.071 120.123 120.200 -0.009 0.000 2.106 235 E HA -0.160 1.938 4.350 -3.754 0.000 0.192 235 E C 2.163 178.761 176.600 -0.003 0.000 0.984 235 E CA 1.384 57.782 56.400 -0.004 0.000 0.806 235 E CB -0.269 29.430 29.700 -0.001 0.000 0.750 235 E HN 0.755 nan 8.360 nan 0.000 0.458 236 Q N -0.176 119.619 119.800 -0.008 0.000 2.079 236 Q HA -0.121 1.967 4.340 -3.754 0.000 0.200 236 Q C 1.966 177.961 176.000 -0.008 0.000 0.974 236 Q CA 0.910 56.708 55.803 -0.008 0.000 0.840 236 Q CB -0.038 28.693 28.738 -0.013 0.000 0.898 236 Q HN 0.266 nan 8.270 nan 0.000 0.430 237 I N 0.805 121.367 120.570 -0.014 0.000 2.127 237 I HA -0.268 1.650 4.170 -3.754 0.000 0.241 237 I C 2.380 178.493 176.117 -0.007 0.000 1.075 237 I CA 1.533 62.824 61.300 -0.015 0.000 1.334 237 I CB -1.657 36.328 38.000 -0.026 0.000 1.040 237 I HN 0.145 nan 8.210 nan 0.000 0.405 238 A N 0.605 123.421 122.820 -0.007 0.000 1.940 238 A HA -0.238 1.830 4.320 -3.754 0.000 0.219 238 A C 1.988 179.579 177.584 0.011 0.000 1.176 238 A CA 2.004 54.039 52.037 -0.004 0.000 0.631 238 A CB -0.668 18.329 19.000 -0.004 0.000 0.814 238 A HN 0.388 nan 8.150 nan 0.000 0.446 239 D N 0.053 120.464 120.400 0.018 0.000 2.123 239 D HA -0.104 2.284 4.640 -3.754 0.000 0.196 239 D C 2.209 178.552 176.300 0.071 0.000 0.992 239 D CA 1.584 55.606 54.000 0.036 0.000 0.833 239 D CB -0.379 40.433 40.800 0.021 0.000 0.954 239 D HN 0.454 nan 8.370 nan 0.000 0.455 240 A N 0.442 123.298 122.820 0.060 0.000 1.930 240 A HA -0.100 1.968 4.320 -3.754 0.000 0.217 240 A C 2.531 180.183 177.584 0.114 0.000 1.175 240 A CA 0.987 53.087 52.037 0.105 0.000 0.627 240 A CB -0.562 18.475 19.000 0.061 0.000 0.815 240 A HN 0.142 nan 8.150 nan 0.000 0.443 241 V N 0.650 120.589 119.914 0.042 0.000 2.295 241 V HA -0.255 1.613 4.120 -3.754 0.000 0.246 241 V C 2.433 178.521 176.094 -0.011 0.000 1.049 241 V CA 1.738 64.035 62.300 -0.004 0.000 1.024 241 V CB -0.715 31.084 31.823 -0.040 0.000 0.648 241 V HN 0.501 nan 8.190 nan 0.000 0.447 242 I N -0.226 120.353 120.570 0.014 0.000 2.151 242 I HA -0.277 1.641 4.170 -3.754 0.000 0.243 242 I C 2.392 178.555 176.117 0.076 0.000 1.080 242 I CA 2.030 63.348 61.300 0.029 0.000 1.339 242 I CB -1.183 36.848 38.000 0.052 0.000 1.039 242 I HN 0.400 nan 8.210 nan 0.000 0.409 243 F N 1.743 121.691 119.950 -0.004 0.000 2.095 243 F HA -0.212 4.324 4.527 0.017 0.000 0.298 243 F C 2.368 178.172 175.800 0.007 0.000 1.104 243 F CA 1.650 59.654 58.000 0.006 0.000 1.232 243 F CB -0.586 38.416 39.000 0.003 0.000 0.987 243 F HN -0.067 nan 8.300 nan 0.000 0.475 244 L N 0.138 121.234 121.223 -0.210 0.000 2.131 244 L HA -0.153 1.935 4.340 -3.754 0.000 0.210 244 L C 2.390 179.114 176.870 -0.243 0.000 1.092 244 L CA 1.183 55.835 54.840 -0.313 0.000 0.759 244 L CB -0.721 41.269 42.059 -0.115 0.000 0.903 244 L HN 0.293 nan 8.230 nan 0.000 0.435 245 V N -3.911 115.911 119.914 -0.153 0.000 3.306 245 V HA 0.056 1.924 4.120 -3.754 0.000 0.264 245 V C 1.403 177.475 176.094 -0.037 0.000 1.149 245 V CA 0.306 62.555 62.300 -0.085 0.000 1.143 245 V CB -0.705 31.064 31.823 -0.091 0.000 0.767 245 V HN 0.396 nan 8.190 nan 0.000 0.476 246 S N 0.752 116.396 115.700 -0.094 0.000 2.624 246 S HA 0.524 2.742 4.470 -3.754 0.000 0.263 246 S C 1.409 175.969 174.600 -0.068 0.000 1.287 246 S CA 0.179 58.358 58.200 -0.036 0.000 0.990 246 S CB 0.985 64.180 63.200 -0.009 0.000 0.950 246 S HN 0.614 nan 8.310 nan 0.000 0.561 247 G N 0.156 108.946 108.800 -0.016 0.000 2.625 247 G HA2 -0.024 1.684 3.960 -3.754 0.000 0.214 247 G HA3 -0.024 1.684 3.960 -3.754 0.000 0.214 247 G C 1.071 175.964 174.900 -0.011 0.000 1.132 247 G CA 0.337 45.431 45.100 -0.010 0.000 0.782 247 G HN 0.679 nan 8.290 nan 0.000 0.538 248 S N 0.022 115.711 115.700 -0.018 0.000 2.562 248 S HA 0.276 2.494 4.470 -3.754 0.000 0.221 248 S C 1.857 176.425 174.600 -0.053 0.000 0.975 248 S CA 0.519 58.748 58.200 0.048 0.000 0.918 248 S CB 0.255 63.591 63.200 0.227 0.000 0.772 248 S HN 0.511 nan 8.310 nan 0.000 0.531 249 A N 0.373 123.035 122.820 -0.264 0.000 2.594 249 A HA 0.322 2.390 4.320 -3.754 0.000 0.287 249 A C 1.257 178.767 177.584 -0.123 0.000 1.227 249 A CA -0.355 51.469 52.037 -0.355 0.000 0.952 249 A CB 0.039 18.566 19.000 -0.787 0.000 1.161 249 A HN 0.316 nan 8.150 nan 0.000 0.524 250 Q N -1.539 118.246 119.800 -0.025 0.000 2.488 250 Q HA -0.057 2.031 4.340 -3.754 0.000 0.211 250 Q C 0.610 176.672 176.000 0.103 0.000 0.967 250 Q CA 0.905 56.724 55.803 0.025 0.000 0.926 250 Q CB -0.042 28.717 28.738 0.035 0.000 0.992 250 Q HN 0.820 nan 8.270 nan 0.000 0.506 251 Y N -0.108 120.179 120.300 -0.021 0.000 2.467 251 Y HA 0.253 2.540 4.550 -3.771 0.000 0.250 251 Y C 0.115 176.013 175.900 -0.004 0.000 1.155 251 Y CA -0.324 57.774 58.100 -0.004 0.000 1.249 251 Y CB 0.732 39.198 38.460 0.009 0.000 1.146 251 Y HN -0.110 nan 8.280 nan 0.000 0.524 252 I N 1.123 121.708 120.570 0.025 0.000 2.301 252 I HA 0.218 2.136 4.170 -3.754 0.000 0.292 252 I C 0.062 176.137 176.117 -0.069 0.000 1.046 252 I CA 0.043 61.333 61.300 -0.016 0.000 1.282 252 I CB 0.944 38.939 38.000 -0.007 0.000 1.409 252 I HN -0.054 nan 8.210 nan 0.000 0.484 253 T N 3.646 118.149 114.554 -0.085 0.000 2.956 253 T HA 0.536 2.634 4.350 -3.754 0.000 0.312 253 T C 0.393 175.060 174.700 -0.055 0.000 1.151 253 T CA 0.305 62.360 62.100 -0.074 0.000 1.024 253 T CB 1.494 70.310 68.868 -0.087 0.000 1.140 253 T HN 0.912 nan 8.240 nan 0.000 0.473 254 G N 2.282 111.059 108.800 -0.038 0.000 2.143 254 G HA2 -0.194 1.514 3.960 -3.754 0.000 0.248 254 G HA3 -0.194 1.514 3.960 -3.754 0.000 0.248 254 G C 0.188 175.079 174.900 -0.015 0.000 0.991 254 G CA 0.607 45.692 45.100 -0.025 0.000 0.689 254 G HN 1.200 nan 8.290 nan 0.000 0.522 255 S N -0.506 115.188 115.700 -0.010 0.000 2.489 255 S HA 0.781 2.998 4.470 -3.754 0.000 0.291 255 S C 0.065 174.668 174.600 0.004 0.000 1.151 255 S CA -0.794 57.411 58.200 0.007 0.000 1.082 255 S CB 0.889 64.107 63.200 0.030 0.000 1.019 255 S HN 0.536 nan 8.310 nan 0.000 0.492 256 I N 5.011 125.584 120.570 0.005 0.000 2.382 256 I HA 0.400 2.318 4.170 -3.754 0.000 0.286 256 I C -0.603 175.519 176.117 0.009 0.000 1.002 256 I CA -0.525 60.773 61.300 -0.003 0.000 1.135 256 I CB 1.575 39.562 38.000 -0.022 0.000 1.288 256 I HN 0.567 nan 8.210 nan 0.000 0.448 257 I N 6.699 127.281 120.570 0.020 0.000 2.297 257 I HA 0.233 2.151 4.170 -3.754 0.000 0.291 257 I C 0.274 176.395 176.117 0.006 0.000 1.033 257 I CA -0.676 60.640 61.300 0.027 0.000 1.253 257 I CB 0.513 38.550 38.000 0.062 0.000 1.396 257 I HN 0.456 nan 8.210 nan 0.000 0.476 258 K N 5.190 125.589 120.400 -0.002 0.000 2.412 258 K HA 0.255 2.323 4.320 -3.754 0.000 0.281 258 K C -0.491 176.102 176.600 -0.011 0.000 1.027 258 K CA -0.108 56.173 56.287 -0.011 0.000 0.989 258 K CB 1.179 33.673 32.500 -0.010 0.000 0.935 258 K HN 0.374 nan 8.250 nan 0.000 0.475 259 V N 4.312 124.216 119.914 -0.016 0.000 2.260 259 V HA 0.045 1.913 4.120 -3.754 0.000 0.263 259 V C -0.161 175.921 176.094 -0.021 0.000 1.036 259 V CA -0.419 61.870 62.300 -0.018 0.000 0.874 259 V CB 0.376 32.189 31.823 -0.017 0.000 1.116 259 V HN 0.896 nan 8.190 nan 0.000 0.454 260 D N 1.453 121.843 120.400 -0.016 0.000 2.539 260 D HA 0.142 2.530 4.640 -3.754 0.000 0.232 260 D C 1.352 177.650 176.300 -0.003 0.000 1.256 260 D CA 0.420 54.413 54.000 -0.011 0.000 0.810 260 D CB 0.680 41.475 40.800 -0.008 0.000 1.090 260 D HN 0.589 nan 8.370 nan 0.000 0.519 261 G N 0.651 109.448 108.800 -0.006 0.000 2.233 261 G HA2 -0.121 1.587 3.960 -3.754 0.000 0.270 261 G HA3 -0.121 1.587 3.960 -3.754 0.000 0.270 261 G C 1.294 176.194 174.900 -0.000 0.000 1.011 261 G CA 0.846 45.944 45.100 -0.003 0.000 0.762 261 G HN 1.448 nan 8.290 nan 0.000 0.511 262 G N -1.715 107.085 108.800 -0.000 0.000 2.179 262 G HA2 -0.188 1.520 3.960 -3.754 0.000 0.260 262 G HA3 -0.188 1.520 3.960 -3.754 0.000 0.260 262 G C 1.215 176.120 174.900 0.007 0.000 0.977 262 G CA 1.118 46.219 45.100 0.002 0.000 0.641 262 G HN 1.621 nan 8.290 nan 0.000 0.533 263 L N 2.168 123.400 121.223 0.016 0.000 2.043 263 L HA -0.069 2.018 4.340 -3.754 0.000 0.212 263 L C 2.919 179.810 176.870 0.035 0.000 1.075 263 L CA 3.474 58.334 54.840 0.033 0.000 0.752 263 L CB -0.681 41.413 42.059 0.057 0.000 0.891 263 L HN 0.847 nan 8.230 nan 0.000 0.432 264 S N -1.551 114.167 115.700 0.030 0.000 2.507 264 S HA -0.115 2.103 4.470 -3.754 0.000 0.235 264 S C 1.810 176.429 174.600 0.031 0.000 0.988 264 S CA 1.154 59.374 58.200 0.033 0.000 0.944 264 S CB -0.792 62.421 63.200 0.022 0.000 0.762 264 S HN 0.546 nan 8.310 nan 0.000 0.526 265 L N 1.229 122.465 121.223 0.021 0.000 2.558 265 L HA 0.243 2.331 4.340 -3.754 0.000 0.225 265 L C 0.004 176.883 176.870 0.015 0.000 1.128 265 L CA -0.099 54.754 54.840 0.022 0.000 0.868 265 L CB -0.025 42.042 42.059 0.014 0.000 1.006 265 L HN 0.180 nan 8.230 nan 0.000 0.454 266 V N 0.871 120.781 119.914 -0.007 0.000 2.408 266 V HA 0.046 1.914 4.120 -3.754 0.000 0.267 266 V C 0.243 176.307 176.094 -0.049 0.000 1.047 266 V CA -0.795 61.460 62.300 -0.074 0.000 0.937 266 V CB 0.027 31.797 31.823 -0.088 0.000 0.999 266 V HN 0.371 nan 8.190 nan 0.000 0.472 267 H N 3.709 122.786 119.070 0.011 0.000 2.730 267 H HA 0.638 2.942 4.556 -3.754 0.000 0.376 267 H C 0.527 175.856 175.328 0.003 0.000 1.299 267 H CA 0.091 56.145 56.048 0.010 0.000 1.447 267 H CB 0.346 30.113 29.762 0.008 0.000 1.493 267 H HN 0.731 nan 8.280 nan 0.000 0.619 268 A N 0.000 122.962 122.820 0.236 0.000 2.254 268 A HA 0.000 2.068 4.320 -3.754 0.000 0.244 268 A CA 0.000 52.120 52.037 0.139 0.000 0.836 268 A CB 0.000 19.061 19.000 0.102 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486