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 1n5a_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRPGLEEP RYISVGYVDN KEFVRFDSDA ENPRYEPRAP DATA SEQUENCE WMEQEGPEYW ERETQKAKGQ EQWFRVSLRN LLGYYNQSAG GSHTLQQMSG DATA SEQUENCE cDLGSDWRLL RGYLQFAYEG RDYIALNEDL KTWTAADMAA QITRRKWEQS DATA SEQUENCE GAAEHYKAYL EGEcVEWLHR YLKNGNATLL RTDSPKAHVT HHPRSKGEVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELTQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQNYTcR VYHEGLPEPL TLRWEP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.993 3.960 0.054 0.000 0.244 1 G C 0.000 174.765 174.900 -0.225 0.000 0.946 1 G CA 0.000 45.080 45.100 -0.033 0.000 0.502 2 P HA 0.509 nan 4.420 nan 0.000 0.294 2 P C -1.042 175.882 177.300 -0.627 0.000 1.294 2 P CA 0.076 62.976 63.100 -0.333 0.000 0.827 2 P CB 1.571 33.169 31.700 -0.169 0.000 0.992 3 H N 0.023 119.051 119.070 -0.069 0.000 2.907 3 H HA 0.704 5.294 4.556 0.056 0.000 0.361 3 H C 0.008 175.283 175.328 -0.088 0.000 1.194 3 H CA -0.498 55.479 56.048 -0.119 0.000 1.152 3 H CB 2.270 31.874 29.762 -0.263 0.000 1.867 3 H HN 0.579 nan 8.280 nan 0.000 0.561 4 S N 0.342 116.081 115.700 0.065 0.000 2.611 4 S HA 0.588 5.091 4.470 0.054 0.000 0.268 4 S C -1.045 173.578 174.600 0.039 0.000 1.156 4 S CA -0.982 57.240 58.200 0.038 0.000 0.817 4 S CB 2.595 65.806 63.200 0.017 0.000 1.122 4 S HN 0.639 nan 8.310 nan 0.000 0.466 5 M N 1.038 120.689 119.600 0.085 0.000 2.421 5 M HA 0.706 5.218 4.480 0.054 0.000 0.287 5 M C -2.057 174.383 176.300 0.232 0.000 1.183 5 M CA -0.321 55.059 55.300 0.132 0.000 0.916 5 M CB 1.853 34.568 32.600 0.192 0.000 1.701 5 M HN 0.837 nan 8.290 nan 0.000 0.470 6 R N 2.576 123.246 120.500 0.284 0.000 2.668 6 R HA 0.488 4.861 4.340 0.054 0.000 0.272 6 R C -2.269 174.326 176.300 0.491 0.000 1.019 6 R CA -0.600 55.753 56.100 0.421 0.000 0.894 6 R CB 2.079 32.584 30.300 0.341 0.000 1.228 6 R HN 0.779 nan 8.270 nan 0.000 0.460 7 Y N 1.270 121.883 120.300 0.522 0.000 2.338 7 Y HA 0.461 5.046 4.550 0.058 0.000 0.333 7 Y C -0.550 175.727 175.900 0.627 0.000 0.968 7 Y CA -0.635 57.761 58.100 0.493 0.000 1.123 7 Y CB 1.499 40.171 38.460 0.352 0.000 1.165 7 Y HN 0.333 nan 8.280 nan 0.000 0.452 8 F N 2.662 122.827 119.950 0.359 0.000 2.347 8 F HA 0.400 4.958 4.527 0.052 0.000 0.366 8 F C 0.156 176.064 175.800 0.179 0.000 1.107 8 F CA -1.522 56.633 58.000 0.259 0.000 1.058 8 F CB 1.029 40.200 39.000 0.285 0.000 1.236 8 F HN 0.415 nan 8.300 nan 0.000 0.456 9 E N 1.522 121.885 120.200 0.271 0.000 2.204 9 E HA 0.619 5.002 4.350 0.054 0.000 0.276 9 E C -0.599 176.000 176.600 -0.001 0.000 0.974 9 E CA -0.507 55.931 56.400 0.062 0.000 0.815 9 E CB 1.736 31.527 29.700 0.152 0.000 1.119 9 E HN 0.392 nan 8.360 nan 0.000 0.393 10 T N 1.100 115.510 114.554 -0.239 0.000 2.912 10 T HA 0.651 5.033 4.350 0.054 0.000 0.299 10 T C -1.384 173.236 174.700 -0.134 0.000 1.052 10 T CA -0.701 61.358 62.100 -0.069 0.000 0.996 10 T CB 1.606 70.476 68.868 0.003 0.000 1.070 10 T HN 0.477 nan 8.240 nan 0.000 0.465 11 A N 2.245 125.137 122.820 0.120 0.000 2.381 11 A HA 0.791 5.144 4.320 0.054 0.000 0.299 11 A C -1.082 176.628 177.584 0.210 0.000 1.049 11 A CA -0.578 51.576 52.037 0.196 0.000 0.715 11 A CB 1.229 20.467 19.000 0.397 0.000 1.222 11 A HN 0.649 nan 8.150 nan 0.000 0.428 12 V N 2.477 122.479 119.914 0.147 0.000 2.495 12 V HA 0.648 4.800 4.120 0.054 0.000 0.298 12 V C 0.187 176.353 176.094 0.120 0.000 1.031 12 V CA -0.326 62.047 62.300 0.122 0.000 0.871 12 V CB 2.049 33.913 31.823 0.068 0.000 0.988 12 V HN 1.079 nan 8.190 nan 0.000 0.432 13 S N 5.611 121.391 115.700 0.133 0.000 2.454 13 S HA 0.804 5.306 4.470 0.054 0.000 0.306 13 S C -0.552 174.097 174.600 0.082 0.000 1.100 13 S CA -0.855 57.421 58.200 0.126 0.000 1.087 13 S CB 1.770 65.076 63.200 0.176 0.000 1.019 13 S HN 0.854 nan 8.310 nan 0.000 0.480 14 R N 1.892 122.425 120.500 0.056 0.000 2.892 14 R HA 0.533 4.906 4.340 0.054 0.000 0.265 14 R C -2.270 174.047 176.300 0.029 0.000 1.025 14 R CA -2.001 54.112 56.100 0.022 0.000 0.982 14 R CB 0.603 30.910 30.300 0.010 0.000 1.185 14 R HN 0.329 nan 8.270 nan 0.000 0.484 15 P HA -0.083 nan 4.420 nan 0.000 0.224 15 P C 0.871 178.182 177.300 0.017 0.000 1.142 15 P CA 1.455 64.565 63.100 0.017 0.000 0.778 15 P CB -0.040 31.662 31.700 0.004 0.000 0.764 16 G N -0.184 108.626 108.800 0.016 0.000 2.877 16 G HA2 -0.156 3.837 3.960 0.054 0.000 0.211 16 G HA3 -0.156 3.837 3.960 0.054 0.000 0.211 16 G C 0.573 175.483 174.900 0.016 0.000 1.367 16 G CA 0.673 45.781 45.100 0.014 0.000 0.807 16 G HN 0.196 nan 8.290 nan 0.000 0.666 17 L N -1.655 119.580 121.223 0.021 0.000 2.491 17 L HA 0.426 4.799 4.340 0.054 0.000 0.264 17 L C 1.478 178.363 176.870 0.025 0.000 1.053 17 L CA -0.650 54.202 54.840 0.020 0.000 0.858 17 L CB 1.140 43.211 42.059 0.020 0.000 1.519 17 L HN 0.290 nan 8.230 nan 0.000 0.508 18 E N -0.252 119.962 120.200 0.023 0.000 2.427 18 E HA -0.063 4.320 4.350 0.054 0.000 0.196 18 E C -0.120 176.499 176.600 0.032 0.000 1.028 18 E CA 0.205 56.619 56.400 0.024 0.000 0.864 18 E CB 0.490 30.201 29.700 0.018 0.000 0.813 18 E HN 0.493 nan 8.360 nan 0.000 0.514 19 E N 0.457 120.681 120.200 0.039 0.000 2.340 19 E HA 0.347 4.729 4.350 0.054 0.000 0.273 19 E C -2.721 173.921 176.600 0.070 0.000 0.891 19 E CA -2.360 54.072 56.400 0.053 0.000 0.757 19 E CB 1.548 31.279 29.700 0.051 0.000 1.231 19 E HN -0.217 nan 8.360 nan 0.000 0.439 20 P HA 0.026 nan 4.420 nan 0.000 0.267 20 P C -0.805 176.569 177.300 0.124 0.000 1.201 20 P CA 0.039 63.212 63.100 0.122 0.000 0.775 20 P CB 0.391 32.190 31.700 0.166 0.000 0.854 21 R N 2.170 122.739 120.500 0.115 0.000 2.294 21 R HA 0.356 4.729 4.340 0.054 0.000 0.319 21 R C -1.436 174.950 176.300 0.143 0.000 0.984 21 R CA -0.623 55.538 56.100 0.102 0.000 0.861 21 R CB 0.308 30.636 30.300 0.046 0.000 1.104 21 R HN 0.487 nan 8.270 nan 0.000 0.451 22 Y N 5.766 126.086 120.300 0.033 0.000 2.328 22 Y HA 0.469 5.051 4.550 0.052 0.000 0.336 22 Y C -1.537 174.383 175.900 0.033 0.000 0.960 22 Y CA -1.053 57.052 58.100 0.009 0.000 1.134 22 Y CB 0.914 39.397 38.460 0.039 0.000 1.166 22 Y HN 0.512 nan 8.280 nan 0.000 0.464 23 I N 4.779 124.949 120.570 -0.667 0.000 2.465 23 I HA 0.451 4.654 4.170 0.054 0.000 0.291 23 I C -0.409 175.329 176.117 -0.631 0.000 1.014 23 I CA -0.472 60.535 61.300 -0.490 0.000 1.093 23 I CB 1.999 39.862 38.000 -0.229 0.000 1.267 23 I HN 0.553 nan 8.210 nan 0.000 0.431 24 S N 4.548 120.032 115.700 -0.359 0.000 2.500 24 S HA 0.878 5.380 4.470 0.054 0.000 0.301 24 S C -1.080 173.540 174.600 0.033 0.000 1.092 24 S CA -0.449 57.677 58.200 -0.122 0.000 1.030 24 S CB 1.079 64.305 63.200 0.043 0.000 1.031 24 S HN 0.329 nan 8.310 nan 0.000 0.483 25 V N 3.504 123.481 119.914 0.104 0.000 2.638 25 V HA 0.740 4.893 4.120 0.054 0.000 0.306 25 V C 0.626 176.593 176.094 -0.211 0.000 1.052 25 V CA -0.634 61.617 62.300 -0.081 0.000 0.885 25 V CB 1.692 33.426 31.823 -0.149 0.000 0.999 25 V HN 0.959 nan 8.190 nan 0.000 0.424 26 G N 2.783 111.300 108.800 -0.473 0.000 2.400 26 G HA2 0.706 4.699 3.960 0.054 0.000 0.333 26 G HA3 0.706 4.699 3.960 0.054 0.000 0.333 26 G C -1.754 172.951 174.900 -0.325 0.000 1.143 26 G CA -0.352 44.347 45.100 -0.669 0.000 0.914 26 G HN 0.484 nan 8.290 nan 0.000 0.480 27 Y N -0.080 120.223 120.300 0.006 0.000 2.477 27 Y HA 0.539 5.122 4.550 0.055 0.000 0.347 27 Y C -0.210 175.583 175.900 -0.178 0.000 0.981 27 Y CA -0.940 57.165 58.100 0.007 0.000 1.033 27 Y CB 2.794 41.184 38.460 -0.117 0.000 1.245 27 Y HN 0.372 nan 8.280 nan 0.000 0.455 28 V N 2.589 122.436 119.914 -0.111 0.000 2.487 28 V HA 0.271 4.424 4.120 0.054 0.000 0.298 28 V C -0.698 175.395 176.094 -0.002 0.000 1.028 28 V CA -1.089 61.096 62.300 -0.190 0.000 0.860 28 V CB 1.499 33.087 31.823 -0.392 0.000 0.991 28 V HN 0.911 nan 8.190 nan 0.000 0.427 29 D N 3.707 124.120 120.400 0.022 0.000 2.737 29 D HA -0.243 4.430 4.640 0.054 0.000 0.233 29 D C 0.758 177.114 176.300 0.093 0.000 1.155 29 D CA 1.507 55.548 54.000 0.069 0.000 0.667 29 D CB -1.092 39.777 40.800 0.115 0.000 1.060 29 D HN 0.990 nan 8.370 nan 0.000 0.427 30 N N -1.899 116.842 118.700 0.068 0.000 2.925 30 N HA -0.214 4.559 4.740 0.054 0.000 0.244 30 N C -0.654 174.986 175.510 0.216 0.000 1.000 30 N CA 1.285 54.356 53.050 0.034 0.000 0.895 30 N CB -0.178 38.304 38.487 -0.009 0.000 1.119 30 N HN 0.329 nan 8.380 nan 0.000 0.569 31 K N 1.129 121.723 120.400 0.322 0.000 2.345 31 K HA 0.238 4.590 4.320 0.054 0.000 0.255 31 K C -0.514 176.299 176.600 0.354 0.000 0.934 31 K CA -0.588 55.917 56.287 0.363 0.000 0.801 31 K CB 1.741 34.413 32.500 0.286 0.000 1.137 31 K HN 0.135 nan 8.250 nan 0.000 0.424 32 E N 2.392 122.736 120.200 0.240 0.000 2.529 32 E HA -0.108 4.274 4.350 0.054 0.000 0.259 32 E C -0.148 176.500 176.600 0.080 0.000 0.966 32 E CA 0.349 56.676 56.400 -0.122 0.000 0.937 32 E CB 0.310 29.911 29.700 -0.165 0.000 0.923 32 E HN 0.524 nan 8.360 nan 0.000 0.468 33 F N 4.130 123.931 119.950 -0.248 0.000 2.876 33 F HA 0.254 4.809 4.527 0.048 0.000 0.344 33 F C -0.639 175.014 175.800 -0.246 0.000 1.029 33 F CA 0.028 57.882 58.000 -0.245 0.000 1.154 33 F CB 0.086 38.963 39.000 -0.206 0.000 1.040 33 F HN 0.177 nan 8.300 nan 0.000 0.576 34 V N -0.604 118.908 119.914 -0.669 0.000 3.206 34 V HA 0.773 4.926 4.120 0.054 0.000 0.305 34 V C -1.175 174.843 176.094 -0.127 0.000 1.257 34 V CA -1.169 60.880 62.300 -0.418 0.000 1.057 34 V CB 2.010 33.471 31.823 -0.605 0.000 1.075 34 V HN 0.424 nan 8.190 nan 0.000 0.443 35 R N 0.827 121.416 120.500 0.148 0.000 2.604 35 R HA 0.631 5.004 4.340 0.054 0.000 0.261 35 R C -2.558 173.746 176.300 0.006 0.000 1.080 35 R CA -0.464 55.674 56.100 0.062 0.000 0.917 35 R CB 2.184 32.438 30.300 -0.078 0.000 1.252 35 R HN 0.950 nan 8.270 nan 0.000 0.456 36 F N 3.036 122.747 119.950 -0.398 0.000 2.551 36 F HA 0.537 5.100 4.527 0.061 0.000 0.316 36 F C -1.386 174.249 175.800 -0.276 0.000 1.089 36 F CA -0.491 57.221 58.000 -0.481 0.000 0.915 36 F CB 1.984 40.437 39.000 -0.911 0.000 1.186 36 F HN 0.406 nan 8.300 nan 0.000 0.456 37 D N 2.962 122.728 120.400 -1.056 0.000 2.478 37 D HA 0.095 4.767 4.640 0.054 0.000 0.240 37 D C 0.367 176.199 176.300 -0.780 0.000 1.364 37 D CA 0.089 53.698 54.000 -0.652 0.000 0.987 37 D CB 1.952 42.535 40.800 -0.362 0.000 1.328 37 D HN 0.620 nan 8.370 nan 0.000 0.584 38 S N 2.469 117.897 115.700 -0.453 0.000 2.528 38 S HA -0.166 4.336 4.470 0.054 0.000 0.244 38 S C 0.997 175.518 174.600 -0.132 0.000 0.982 38 S CA 0.947 59.043 58.200 -0.173 0.000 0.953 38 S CB 0.131 63.438 63.200 0.179 0.000 0.754 38 S HN 0.330 nan 8.310 nan 0.000 0.529 39 D N 1.620 121.925 120.400 -0.158 0.000 2.333 39 D HA 0.398 5.071 4.640 0.054 0.000 0.208 39 D C 1.037 177.266 176.300 -0.119 0.000 0.984 39 D CA 0.643 54.582 54.000 -0.103 0.000 0.873 39 D CB -0.030 40.719 40.800 -0.085 0.000 0.935 39 D HN 0.629 nan 8.370 nan 0.000 0.521 40 A N 0.554 123.264 122.820 -0.183 0.000 2.429 40 A HA 0.003 4.356 4.320 0.054 0.000 0.242 40 A C 1.491 179.009 177.584 -0.110 0.000 1.088 40 A CA 0.005 51.947 52.037 -0.159 0.000 0.784 40 A CB 0.242 19.114 19.000 -0.213 0.000 1.038 40 A HN 0.166 nan 8.150 nan 0.000 0.501 41 E N 0.005 120.155 120.200 -0.084 0.000 2.072 41 E HA -0.178 4.205 4.350 0.054 0.000 0.191 41 E C 0.344 176.917 176.600 -0.046 0.000 0.985 41 E CA 1.441 57.808 56.400 -0.055 0.000 0.801 41 E CB 0.015 29.687 29.700 -0.046 0.000 0.750 41 E HN 0.690 nan 8.360 nan 0.000 0.452 42 N N 0.566 119.231 118.700 -0.057 0.000 2.844 42 N HA 0.217 4.990 4.740 0.054 0.000 0.268 42 N C -2.794 172.689 175.510 -0.045 0.000 1.574 42 N CA -1.881 51.149 53.050 -0.033 0.000 0.838 42 N CB 1.190 39.662 38.487 -0.025 0.000 1.177 42 N HN -0.114 nan 8.380 nan 0.000 0.495 43 P HA -0.006 nan 4.420 nan 0.000 0.255 43 P C -0.727 176.644 177.300 0.119 0.000 1.173 43 P CA 0.633 63.650 63.100 -0.138 0.000 0.780 43 P CB 0.281 31.949 31.700 -0.052 0.000 0.758 44 R N 2.536 123.069 120.500 0.055 0.000 2.680 44 R HA 0.376 4.749 4.340 0.054 0.000 0.269 44 R C -1.093 175.409 176.300 0.336 0.000 1.026 44 R CA -0.862 55.411 56.100 0.288 0.000 0.889 44 R CB 1.139 31.524 30.300 0.142 0.000 1.241 44 R HN 0.205 nan 8.270 nan 0.000 0.463 45 Y N 1.662 122.213 120.300 0.418 0.000 2.377 45 Y HA 0.130 4.717 4.550 0.062 0.000 0.330 45 Y C 0.228 176.243 175.900 0.192 0.000 1.108 45 Y CA 0.710 59.027 58.100 0.361 0.000 1.308 45 Y CB 0.880 39.583 38.460 0.406 0.000 1.216 45 Y HN 0.265 nan 8.280 nan 0.000 0.518 46 E N 5.751 126.052 120.200 0.169 0.000 2.244 46 E HA 0.371 4.753 4.350 0.054 0.000 0.266 46 E C -2.663 173.797 176.600 -0.234 0.000 0.914 46 E CA -2.317 53.963 56.400 -0.200 0.000 0.794 46 E CB 1.441 31.028 29.700 -0.189 0.000 1.210 46 E HN 0.327 nan 8.360 nan 0.000 0.414 47 P HA 0.223 nan 4.420 nan 0.000 0.272 47 P C 0.333 177.494 177.300 -0.231 0.000 1.223 47 P CA -0.210 62.710 63.100 -0.301 0.000 0.784 47 P CB 0.879 32.351 31.700 -0.379 0.000 0.923 48 R N 0.356 120.725 120.500 -0.218 0.000 2.531 48 R HA 0.507 4.880 4.340 0.054 0.000 0.316 48 R C -0.239 175.980 176.300 -0.136 0.000 0.955 48 R CA -0.024 55.977 56.100 -0.165 0.000 1.120 48 R CB 0.972 31.179 30.300 -0.154 0.000 1.361 48 R HN 0.534 nan 8.270 nan 0.000 0.534 49 A N 0.976 123.668 122.820 -0.215 0.000 2.515 49 A HA 0.556 4.908 4.320 0.054 0.000 0.298 49 A C -2.271 175.149 177.584 -0.273 0.000 1.059 49 A CA -1.180 50.751 52.037 -0.178 0.000 0.698 49 A CB 1.828 20.763 19.000 -0.108 0.000 1.289 49 A HN -0.204 nan 8.150 nan 0.000 0.404 50 P HA -0.146 nan 4.420 nan 0.000 0.215 50 P C 1.608 178.919 177.300 0.019 0.000 1.153 50 P CA 1.730 64.823 63.100 -0.011 0.000 0.853 50 P CB -0.270 31.474 31.700 0.074 0.000 0.788 51 W N -0.895 120.444 121.300 0.065 0.000 2.387 51 W HA -0.080 4.610 4.660 0.050 0.000 0.272 51 W C 1.177 177.766 176.519 0.116 0.000 1.224 51 W CA 0.633 58.028 57.345 0.083 0.000 1.210 51 W CB -1.751 27.757 29.460 0.080 0.000 1.125 51 W HN -0.104 nan 8.180 nan 0.000 0.572 52 M N 1.335 120.622 119.600 -0.523 0.000 2.394 52 M HA -0.059 4.453 4.480 0.054 0.000 0.264 52 M C 1.764 178.079 176.300 0.025 0.000 1.073 52 M CA 1.044 56.123 55.300 -0.368 0.000 1.111 52 M CB -1.026 31.253 32.600 -0.535 0.000 1.401 52 M HN 0.079 nan 8.290 nan 0.000 0.448 53 E N 0.284 120.490 120.200 0.009 0.000 2.455 53 E HA -0.201 4.182 4.350 0.054 0.000 0.202 53 E C 1.740 178.421 176.600 0.135 0.000 1.045 53 E CA 0.626 57.064 56.400 0.064 0.000 0.872 53 E CB -0.049 29.649 29.700 -0.002 0.000 0.792 53 E HN 0.642 nan 8.360 nan 0.000 0.542 54 Q N 0.499 120.383 119.800 0.141 0.000 2.046 54 Q HA -0.088 4.285 4.340 0.054 0.000 0.200 54 Q C 0.434 176.520 176.000 0.144 0.000 0.975 54 Q CA 0.646 56.535 55.803 0.143 0.000 0.836 54 Q CB 0.021 28.857 28.738 0.164 0.000 0.896 54 Q HN 0.166 nan 8.270 nan 0.000 0.428 55 E N 1.264 121.524 120.200 0.099 0.000 2.480 55 E HA 0.045 4.427 4.350 0.054 0.000 0.258 55 E C 0.184 176.921 176.600 0.228 0.000 0.984 55 E CA 0.299 56.686 56.400 -0.022 0.000 0.930 55 E CB 0.348 29.603 29.700 -0.743 0.000 0.936 55 E HN 0.233 nan 8.360 nan 0.000 0.466 56 G N 3.633 112.550 108.800 0.196 0.000 2.588 56 G HA2 0.158 4.150 3.960 0.054 0.000 0.278 56 G HA3 0.158 4.150 3.960 0.054 0.000 0.278 56 G C -1.530 173.580 174.900 0.350 0.000 1.307 56 G CA -0.915 44.334 45.100 0.249 0.000 1.016 56 G HN 0.302 nan 8.290 nan 0.000 0.503 57 P HA -0.043 nan 4.420 nan 0.000 0.218 57 P C 1.506 178.961 177.300 0.258 0.000 1.148 57 P CA 1.167 64.459 63.100 0.320 0.000 0.822 57 P CB 0.260 32.076 31.700 0.193 0.000 0.784 58 E N -1.771 118.538 120.200 0.182 0.000 2.118 58 E HA -0.245 4.138 4.350 0.054 0.000 0.195 58 E C 1.902 178.548 176.600 0.077 0.000 0.992 58 E CA 0.928 57.401 56.400 0.121 0.000 0.804 58 E CB -0.537 29.227 29.700 0.107 0.000 0.741 58 E HN 0.262 nan 8.360 nan 0.000 0.458 59 Y N -0.482 119.771 120.300 -0.078 0.000 2.114 59 Y HA -0.263 4.325 4.550 0.063 0.000 0.284 59 Y C 1.545 177.215 175.900 -0.383 0.000 1.143 59 Y CA 1.994 59.914 58.100 -0.300 0.000 1.135 59 Y CB -0.480 37.686 38.460 -0.489 0.000 0.980 59 Y HN 0.106 nan 8.280 nan 0.000 0.499 60 W N 0.906 122.339 121.300 0.221 0.000 2.402 60 W HA -0.053 4.661 4.660 0.089 0.000 0.286 60 W C 2.237 178.772 176.519 0.028 0.000 1.221 60 W CA 1.227 58.642 57.345 0.118 0.000 1.257 60 W CB -0.358 29.208 29.460 0.176 0.000 1.120 60 W HN 0.112 nan 8.180 nan 0.000 0.551 61 E N 0.336 120.649 120.200 0.189 0.000 2.047 61 E HA -0.169 4.214 4.350 0.054 0.000 0.191 61 E C 2.252 178.859 176.600 0.013 0.000 0.987 61 E CA 0.815 57.282 56.400 0.111 0.000 0.799 61 E CB -0.350 29.406 29.700 0.093 0.000 0.752 61 E HN 0.215 nan 8.360 nan 0.000 0.449 62 R N 0.904 121.355 120.500 -0.083 0.000 2.082 62 R HA -0.157 4.215 4.340 0.054 0.000 0.234 62 R C 2.199 178.373 176.300 -0.209 0.000 1.136 62 R CA 1.314 57.318 56.100 -0.161 0.000 0.935 62 R CB -0.109 30.050 30.300 -0.234 0.000 0.842 62 R HN 0.142 nan 8.270 nan 0.000 0.430 63 E N -0.276 119.709 120.200 -0.358 0.000 2.118 63 E HA -0.160 4.223 4.350 0.054 0.000 0.195 63 E C 1.953 178.581 176.600 0.046 0.000 0.992 63 E CA 1.514 57.725 56.400 -0.314 0.000 0.804 63 E CB -0.384 28.929 29.700 -0.646 0.000 0.741 63 E HN 0.357 nan 8.360 nan 0.000 0.458 64 T N 1.601 116.229 114.554 0.124 0.000 2.684 64 T HA -0.152 4.231 4.350 0.054 0.000 0.267 64 T C 1.784 176.466 174.700 -0.030 0.000 1.036 64 T CA 1.177 63.362 62.100 0.143 0.000 1.148 64 T CB -0.058 68.931 68.868 0.201 0.000 0.863 64 T HN 0.055 nan 8.240 nan 0.000 0.436 65 Q N 0.898 120.680 119.800 -0.031 0.000 2.170 65 Q HA 0.011 4.384 4.340 0.054 0.000 0.203 65 Q C 2.276 178.211 176.000 -0.108 0.000 0.976 65 Q CA 1.278 57.044 55.803 -0.062 0.000 0.858 65 Q CB -0.252 28.459 28.738 -0.045 0.000 0.907 65 Q HN 0.498 nan 8.270 nan 0.000 0.433 66 K N 0.023 120.354 120.400 -0.116 0.000 2.057 66 K HA -0.079 4.274 4.320 0.054 0.000 0.207 66 K C 2.038 178.538 176.600 -0.166 0.000 1.049 66 K CA 1.101 57.308 56.287 -0.133 0.000 0.931 66 K CB -0.105 32.307 32.500 -0.148 0.000 0.714 66 K HN 0.147 nan 8.250 nan 0.000 0.440 67 A N 1.817 124.511 122.820 -0.210 0.000 1.858 67 A HA -0.229 4.123 4.320 0.054 0.000 0.216 67 A C 1.915 179.147 177.584 -0.587 0.000 1.190 67 A CA 1.746 53.483 52.037 -0.500 0.000 0.617 67 A CB -0.413 17.912 19.000 -1.125 0.000 0.827 67 A HN 0.190 nan 8.150 nan 0.000 0.443 68 K N -0.749 119.385 120.400 -0.443 0.000 2.113 68 K HA -0.137 4.216 4.320 0.054 0.000 0.208 68 K C 2.067 178.551 176.600 -0.193 0.000 1.047 68 K CA 1.170 57.300 56.287 -0.262 0.000 0.928 68 K CB -0.512 31.924 32.500 -0.107 0.000 0.716 68 K HN 0.504 nan 8.250 nan 0.000 0.446 69 G N 1.014 109.722 108.800 -0.154 0.000 2.446 69 G HA2 -0.279 3.714 3.960 0.054 0.000 0.217 69 G HA3 -0.279 3.714 3.960 0.054 0.000 0.217 69 G C 1.388 176.256 174.900 -0.053 0.000 1.168 69 G CA 0.513 45.566 45.100 -0.079 0.000 0.771 69 G HN 0.197 nan 8.290 nan 0.000 0.551 70 Q N 0.163 119.875 119.800 -0.147 0.000 2.084 70 Q HA -0.110 4.263 4.340 0.054 0.000 0.202 70 Q C 2.377 178.340 176.000 -0.062 0.000 0.978 70 Q CA 1.518 57.297 55.803 -0.039 0.000 0.844 70 Q CB -0.396 28.291 28.738 -0.085 0.000 0.898 70 Q HN 0.805 nan 8.270 nan 0.000 0.426 71 E N 0.388 120.262 120.200 -0.544 0.000 2.058 71 E HA -0.233 4.150 4.350 0.054 0.000 0.194 71 E C 1.875 178.480 176.600 0.008 0.000 0.997 71 E CA 1.051 57.176 56.400 -0.459 0.000 0.801 71 E CB 0.211 29.667 29.700 -0.407 0.000 0.746 71 E HN 0.176 nan 8.360 nan 0.000 0.450 72 Q N -0.088 119.725 119.800 0.022 0.000 2.061 72 Q HA -0.210 4.163 4.340 0.054 0.000 0.204 72 Q C 1.747 177.848 176.000 0.168 0.000 0.984 72 Q CA 1.727 57.578 55.803 0.079 0.000 0.846 72 Q CB -0.885 27.883 28.738 0.050 0.000 0.902 72 Q HN 0.536 nan 8.270 nan 0.000 0.421 73 W N 0.212 121.537 121.300 0.043 0.000 2.338 73 W HA -0.209 4.488 4.660 0.061 0.000 0.304 73 W C 1.728 178.285 176.519 0.063 0.000 1.212 73 W CA 1.311 58.684 57.345 0.046 0.000 1.264 73 W CB -0.350 29.149 29.460 0.064 0.000 1.142 73 W HN 0.074 nan 8.180 nan 0.000 0.512 74 F N 0.049 120.218 119.950 0.365 0.000 2.234 74 F HA -0.065 4.492 4.527 0.051 0.000 0.299 74 F C 2.687 178.532 175.800 0.074 0.000 1.087 74 F CA 1.843 60.018 58.000 0.292 0.000 1.340 74 F CB -0.929 38.312 39.000 0.401 0.000 1.031 74 F HN -0.196 nan 8.300 nan 0.000 0.500 75 R N 0.303 120.933 120.500 0.217 0.000 2.075 75 R HA -0.119 4.253 4.340 0.054 0.000 0.232 75 R C 2.064 178.339 176.300 -0.042 0.000 1.126 75 R CA 1.580 57.733 56.100 0.088 0.000 0.963 75 R CB -0.514 29.834 30.300 0.079 0.000 0.858 75 R HN 0.178 nan 8.270 nan 0.000 0.435 76 V N 0.330 120.177 119.914 -0.111 0.000 2.453 76 V HA -0.166 3.986 4.120 0.054 0.000 0.247 76 V C 2.293 178.196 176.094 -0.319 0.000 1.048 76 V CA 1.811 63.989 62.300 -0.204 0.000 1.049 76 V CB -0.178 31.507 31.823 -0.230 0.000 0.672 76 V HN 0.332 nan 8.190 nan 0.000 0.457 77 S N 0.086 115.522 115.700 -0.441 0.000 2.356 77 S HA -0.140 4.363 4.470 0.054 0.000 0.223 77 S C 1.930 176.282 174.600 -0.414 0.000 1.032 77 S CA 1.187 59.055 58.200 -0.553 0.000 1.005 77 S CB -0.384 62.331 63.200 -0.808 0.000 0.867 77 S HN 0.326 nan 8.310 nan 0.000 0.449 78 L N 2.031 123.118 121.223 -0.227 0.000 2.051 78 L HA -0.094 4.278 4.340 0.054 0.000 0.214 78 L C 2.456 179.192 176.870 -0.222 0.000 1.076 78 L CA 1.640 56.397 54.840 -0.138 0.000 0.758 78 L CB -0.945 41.129 42.059 0.025 0.000 0.890 78 L HN 0.248 nan 8.230 nan 0.000 0.433 79 R N -0.595 119.773 120.500 -0.219 0.000 2.081 79 R HA -0.144 4.229 4.340 0.054 0.000 0.235 79 R C 1.929 178.016 176.300 -0.355 0.000 1.131 79 R CA 1.493 57.455 56.100 -0.230 0.000 0.960 79 R CB -0.049 30.142 30.300 -0.183 0.000 0.856 79 R HN 0.469 nan 8.270 nan 0.000 0.436 80 N N 0.846 119.255 118.700 -0.486 0.000 2.171 80 N HA -0.115 4.658 4.740 0.054 0.000 0.184 80 N C 1.966 176.813 175.510 -1.105 0.000 1.021 80 N CA 0.919 53.498 53.050 -0.785 0.000 0.854 80 N CB -0.420 37.578 38.487 -0.815 0.000 0.994 80 N HN 0.192 nan 8.380 nan 0.000 0.426 81 L N 0.365 121.074 121.223 -0.857 0.000 2.081 81 L HA -0.168 4.205 4.340 0.054 0.000 0.212 81 L C 2.156 178.815 176.870 -0.352 0.000 1.080 81 L CA 0.620 55.047 54.840 -0.688 0.000 0.754 81 L CB -0.434 40.981 42.059 -1.073 0.000 0.893 81 L HN 0.131 nan 8.230 nan 0.000 0.433 82 L N 0.122 121.137 121.223 -0.347 0.000 2.079 82 L HA -0.123 4.250 4.340 0.054 0.000 0.210 82 L C 2.292 179.089 176.870 -0.121 0.000 1.081 82 L CA 2.128 56.846 54.840 -0.203 0.000 0.752 82 L CB -1.033 40.889 42.059 -0.228 0.000 0.896 82 L HN 0.168 nan 8.230 nan 0.000 0.433 83 G N -2.432 106.232 108.800 -0.227 0.000 2.426 83 G HA2 -0.229 3.764 3.960 0.054 0.000 0.214 83 G HA3 -0.229 3.764 3.960 0.054 0.000 0.214 83 G C 1.304 176.201 174.900 -0.004 0.000 1.156 83 G CA 0.416 45.439 45.100 -0.129 0.000 0.802 83 G HN 0.350 nan 8.290 nan 0.000 0.534 84 Y N 0.140 120.354 120.300 -0.144 0.000 2.207 84 Y HA -0.067 4.516 4.550 0.054 0.000 0.287 84 Y C 2.003 177.704 175.900 -0.332 0.000 1.156 84 Y CA 0.141 58.084 58.100 -0.263 0.000 1.182 84 Y CB -0.816 37.431 38.460 -0.355 0.000 0.979 84 Y HN 0.331 nan 8.280 nan 0.000 0.521 85 Y N -0.440 119.926 120.300 0.110 0.000 2.468 85 Y HA 0.139 4.721 4.550 0.054 0.000 0.268 85 Y C 0.929 176.869 175.900 0.066 0.000 1.177 85 Y CA -0.163 57.998 58.100 0.102 0.000 1.265 85 Y CB -0.258 38.291 38.460 0.150 0.000 1.103 85 Y HN 0.071 nan 8.280 nan 0.000 0.522 86 N N 1.727 120.509 118.700 0.138 0.000 2.725 86 N HA -0.235 4.538 4.740 0.054 0.000 0.251 86 N C -1.153 174.418 175.510 0.100 0.000 1.031 86 N CA 0.610 53.711 53.050 0.086 0.000 0.720 86 N CB -1.044 37.483 38.487 0.067 0.000 0.930 86 N HN 0.518 nan 8.380 nan 0.000 0.543 87 Q N -0.143 119.719 119.800 0.104 0.000 2.241 87 Q HA 0.564 4.937 4.340 0.054 0.000 0.254 87 Q C 0.111 176.152 176.000 0.070 0.000 0.917 87 Q CA -0.660 55.207 55.803 0.107 0.000 0.919 87 Q CB 1.452 30.275 28.738 0.141 0.000 1.237 87 Q HN 0.237 nan 8.270 nan 0.000 0.434 88 S N 0.552 116.299 115.700 0.078 0.000 2.646 88 S HA 0.606 5.108 4.470 0.054 0.000 0.273 88 S C -0.090 174.557 174.600 0.078 0.000 1.168 88 S CA -0.700 57.534 58.200 0.057 0.000 1.013 88 S CB 0.700 63.928 63.200 0.046 0.000 1.098 88 S HN 0.741 nan 8.310 nan 0.000 0.544 89 A N -0.622 122.233 122.820 0.058 0.000 2.287 89 A HA 0.609 4.962 4.320 0.054 0.000 0.273 89 A C 1.066 178.693 177.584 0.072 0.000 1.091 89 A CA 0.085 52.164 52.037 0.070 0.000 0.817 89 A CB -0.612 18.412 19.000 0.040 0.000 1.069 89 A HN 1.763 nan 8.150 nan 0.000 0.492 90 G N -0.634 108.211 108.800 0.076 0.000 2.131 90 G HA2 0.225 4.217 3.960 0.054 0.000 0.201 90 G HA3 0.225 4.217 3.960 0.054 0.000 0.201 90 G C 0.513 175.428 174.900 0.025 0.000 1.000 90 G CA 0.348 45.475 45.100 0.044 0.000 0.680 90 G HN 1.859 nan 8.290 nan 0.000 0.514 91 G N -0.894 107.929 108.800 0.039 0.000 2.788 91 G HA2 0.780 4.773 3.960 0.054 0.000 0.293 91 G HA3 0.780 4.773 3.960 0.054 0.000 0.293 91 G C -0.247 174.474 174.900 -0.299 0.000 1.305 91 G CA 0.256 45.279 45.100 -0.130 0.000 1.005 91 G HN 0.852 nan 8.290 nan 0.000 0.496 92 S N -0.411 114.999 115.700 -0.484 0.000 2.549 92 S HA 0.725 5.228 4.470 0.054 0.000 0.297 92 S C -0.929 173.214 174.600 -0.761 0.000 1.115 92 S CA -0.658 57.312 58.200 -0.384 0.000 1.059 92 S CB 1.225 64.306 63.200 -0.197 0.000 1.046 92 S HN 0.580 nan 8.310 nan 0.000 0.506 93 H N 0.183 119.242 119.070 -0.019 0.000 3.012 93 H HA 0.527 5.115 4.556 0.054 0.000 0.367 93 H C -0.988 174.334 175.328 -0.010 0.000 1.211 93 H CA -0.566 55.446 56.048 -0.060 0.000 1.139 93 H CB 1.971 31.747 29.762 0.023 0.000 1.838 93 H HN 0.513 nan 8.280 nan 0.000 0.550 94 T N 2.114 116.702 114.554 0.056 0.000 2.893 94 T HA 0.447 4.829 4.350 0.054 0.000 0.291 94 T C -0.823 174.007 174.700 0.217 0.000 1.028 94 T CA -0.685 61.481 62.100 0.110 0.000 0.995 94 T CB 1.927 70.813 68.868 0.030 0.000 1.051 94 T HN 0.271 nan 8.240 nan 0.000 0.470 95 L N 2.653 124.081 121.223 0.343 0.000 2.438 95 L HA 0.601 4.974 4.340 0.054 0.000 0.270 95 L C -1.178 176.009 176.870 0.530 0.000 0.972 95 L CA -0.165 54.955 54.840 0.467 0.000 0.831 95 L CB 1.923 44.295 42.059 0.521 0.000 1.273 95 L HN 0.679 nan 8.230 nan 0.000 0.405 96 Q N 3.175 123.260 119.800 0.475 0.000 2.451 96 Q HA 0.647 5.020 4.340 0.054 0.000 0.281 96 Q C -1.651 174.605 176.000 0.427 0.000 1.099 96 Q CA -0.752 55.296 55.803 0.408 0.000 0.806 96 Q CB 2.935 31.798 28.738 0.208 0.000 1.419 96 Q HN 0.651 nan 8.270 nan 0.000 0.427 97 Q N 1.542 121.525 119.800 0.305 0.000 2.345 97 Q HA 0.613 4.985 4.340 0.054 0.000 0.275 97 Q C -1.804 174.144 176.000 -0.087 0.000 1.063 97 Q CA -0.457 55.371 55.803 0.042 0.000 0.819 97 Q CB 2.059 30.895 28.738 0.163 0.000 1.356 97 Q HN 0.642 nan 8.270 nan 0.000 0.418 98 M N 2.200 121.662 119.600 -0.230 0.000 2.393 98 M HA 0.545 5.058 4.480 0.054 0.000 0.299 98 M C -1.342 174.933 176.300 -0.041 0.000 1.103 98 M CA -0.565 54.605 55.300 -0.216 0.000 0.910 98 M CB 2.492 34.827 32.600 -0.442 0.000 1.659 98 M HN 0.822 nan 8.290 nan 0.000 0.445 99 S N 1.059 116.857 115.700 0.165 0.000 2.547 99 S HA 1.020 5.523 4.470 0.054 0.000 0.270 99 S C -0.626 174.199 174.600 0.376 0.000 1.150 99 S CA -0.380 57.955 58.200 0.225 0.000 0.850 99 S CB 2.301 65.599 63.200 0.163 0.000 1.118 99 S HN 1.179 nan 8.310 nan 0.000 0.461 100 G N -0.493 108.537 108.800 0.383 0.000 2.351 100 G HA2 0.488 4.481 3.960 0.054 0.000 0.279 100 G HA3 0.488 4.481 3.960 0.054 0.000 0.279 100 G C -0.997 174.077 174.900 0.291 0.000 1.297 100 G CA -0.004 45.317 45.100 0.368 0.000 0.886 100 G HN 2.064 nan 8.290 nan 0.000 0.493 101 c N -1.270 117.460 118.600 0.218 0.000 3.090 101 c HA 0.900 5.503 4.570 0.054 0.000 0.305 101 c C -1.560 172.623 174.090 0.154 0.000 1.292 101 c CA -1.187 55.247 56.329 0.175 0.000 1.482 101 c CB 1.719 44.255 42.510 0.043 0.000 1.897 101 c HN 0.732 nan 8.230 nan 0.000 0.469 102 D N 1.263 121.758 120.400 0.159 0.000 2.505 102 D HA 0.749 5.421 4.640 0.054 0.000 0.249 102 D C -0.683 175.660 176.300 0.071 0.000 1.082 102 D CA -0.026 54.044 54.000 0.118 0.000 0.839 102 D CB 1.754 42.663 40.800 0.182 0.000 1.317 102 D HN 0.631 nan 8.370 nan 0.000 0.497 103 L N 0.758 122.008 121.223 0.045 0.000 2.342 103 L HA 0.733 5.105 4.340 0.054 0.000 0.271 103 L C 1.198 178.099 176.870 0.051 0.000 1.008 103 L CA -1.100 53.773 54.840 0.055 0.000 0.818 103 L CB 1.864 43.949 42.059 0.044 0.000 1.296 103 L HN 0.304 nan 8.230 nan 0.000 0.427 104 G N -0.247 108.602 108.800 0.082 0.000 2.563 104 G HA2 0.257 4.249 3.960 0.054 0.000 0.283 104 G HA3 0.257 4.249 3.960 0.054 0.000 0.283 104 G C 0.912 175.888 174.900 0.127 0.000 1.309 104 G CA 0.167 45.309 45.100 0.070 0.000 1.022 104 G HN 0.748 nan 8.290 nan 0.000 0.501 105 S N -0.629 115.133 115.700 0.104 0.000 2.442 105 S HA -0.148 4.355 4.470 0.054 0.000 0.236 105 S C 1.413 176.198 174.600 0.308 0.000 1.007 105 S CA 1.558 59.858 58.200 0.166 0.000 0.965 105 S CB -0.129 63.116 63.200 0.076 0.000 0.773 105 S HN 0.686 nan 8.310 nan 0.000 0.504 106 D N -0.977 119.565 120.400 0.237 0.000 2.319 106 D HA -0.069 4.603 4.640 0.054 0.000 0.230 106 D C -0.104 176.422 176.300 0.377 0.000 1.094 106 D CA -0.287 53.832 54.000 0.200 0.000 0.856 106 D CB -0.822 40.041 40.800 0.105 0.000 0.915 106 D HN 0.451 nan 8.370 nan 0.000 0.517 107 W N -0.037 121.316 121.300 0.089 0.000 2.589 107 W HA -0.230 4.462 4.660 0.053 0.000 0.272 107 W C 0.249 176.895 176.519 0.213 0.000 1.060 107 W CA -0.398 57.040 57.345 0.156 0.000 0.533 107 W CB -1.850 27.605 29.460 -0.008 0.000 2.084 107 W HN 0.030 nan 8.180 nan 0.000 1.371 108 R N 1.081 121.765 120.500 0.306 0.000 2.490 108 R HA 0.354 4.727 4.340 0.054 0.000 0.278 108 R C 0.286 176.664 176.300 0.129 0.000 1.069 108 R CA -1.003 55.215 56.100 0.196 0.000 1.080 108 R CB 0.460 30.837 30.300 0.129 0.000 1.030 108 R HN 0.059 nan 8.270 nan 0.000 0.491 109 L N 3.895 125.168 121.223 0.082 0.000 2.615 109 L HA -0.073 4.299 4.340 0.054 0.000 0.271 109 L C 0.742 177.635 176.870 0.037 0.000 1.183 109 L CA 0.490 55.353 54.840 0.038 0.000 0.933 109 L CB 0.229 42.291 42.059 0.004 0.000 1.199 109 L HN 0.570 nan 8.230 nan 0.000 0.487 110 L N 4.851 126.100 121.223 0.043 0.000 2.221 110 L HA 0.343 4.716 4.340 0.054 0.000 0.202 110 L C 0.859 177.738 176.870 0.014 0.000 1.074 110 L CA 0.928 55.790 54.840 0.036 0.000 0.795 110 L CB -0.316 41.774 42.059 0.051 0.000 0.960 110 L HN 0.866 nan 8.230 nan 0.000 0.458 111 R N -1.713 118.800 120.500 0.021 0.000 2.644 111 R HA 0.490 4.863 4.340 0.054 0.000 0.257 111 R C -0.975 175.297 176.300 -0.047 0.000 1.082 111 R CA -0.172 55.895 56.100 -0.055 0.000 0.927 111 R CB 0.782 31.018 30.300 -0.106 0.000 1.258 111 R HN 0.094 nan 8.270 nan 0.000 0.459 112 G N 1.864 110.575 108.800 -0.149 0.000 2.410 112 G HA2 0.582 4.575 3.960 0.054 0.000 0.330 112 G HA3 0.582 4.575 3.960 0.054 0.000 0.330 112 G C -1.672 173.079 174.900 -0.249 0.000 1.142 112 G CA -0.265 44.796 45.100 -0.065 0.000 0.902 112 G HN 0.370 nan 8.290 nan 0.000 0.491 113 Y N -0.182 120.144 120.300 0.043 0.000 2.477 113 Y HA 0.631 5.213 4.550 0.052 0.000 0.347 113 Y C -0.073 175.843 175.900 0.026 0.000 0.981 113 Y CA -1.014 57.106 58.100 0.033 0.000 1.033 113 Y CB 2.799 41.290 38.460 0.052 0.000 1.245 113 Y HN 0.398 nan 8.280 nan 0.000 0.455 114 L N 4.923 126.211 121.223 0.108 0.000 2.513 114 L HA 0.258 4.630 4.340 0.054 0.000 0.256 114 L C -1.793 175.060 176.870 -0.028 0.000 1.163 114 L CA -0.173 54.652 54.840 -0.025 0.000 0.895 114 L CB 0.692 42.698 42.059 -0.088 0.000 1.076 114 L HN 0.885 nan 8.230 nan 0.000 0.491 115 Q N 1.457 121.204 119.800 -0.089 0.000 2.377 115 Q HA 0.690 5.063 4.340 0.054 0.000 0.271 115 Q C -1.695 174.203 176.000 -0.171 0.000 1.077 115 Q CA -0.828 54.989 55.803 0.023 0.000 0.820 115 Q CB 2.724 31.523 28.738 0.101 0.000 1.347 115 Q HN 0.311 nan 8.270 nan 0.000 0.444 116 F N 0.178 120.285 119.950 0.262 0.000 2.561 116 F HA 0.815 5.373 4.527 0.052 0.000 0.321 116 F C -0.313 175.655 175.800 0.280 0.000 1.065 116 F CA -0.829 57.345 58.000 0.290 0.000 0.934 116 F CB 2.453 41.681 39.000 0.380 0.000 1.215 116 F HN 0.781 nan 8.300 nan 0.000 0.471 117 A N 1.797 124.883 122.820 0.445 0.000 2.449 117 A HA 0.697 5.050 4.320 0.054 0.000 0.302 117 A C -2.400 175.391 177.584 0.344 0.000 1.048 117 A CA -0.599 51.645 52.037 0.345 0.000 0.708 117 A CB 1.173 20.302 19.000 0.216 0.000 1.274 117 A HN 0.672 nan 8.150 nan 0.000 0.410 118 Y N 1.569 121.942 120.300 0.121 0.000 2.350 118 Y HA 0.454 5.037 4.550 0.054 0.000 0.338 118 Y C 0.310 176.204 175.900 -0.010 0.000 0.961 118 Y CA -0.769 57.328 58.100 -0.004 0.000 1.100 118 Y CB 1.193 39.535 38.460 -0.197 0.000 1.179 118 Y HN 0.910 nan 8.280 nan 0.000 0.454 119 E N 3.782 123.680 120.200 -0.504 0.000 2.476 119 E HA -0.256 4.127 4.350 0.054 0.000 0.251 119 E C 1.108 177.626 176.600 -0.136 0.000 1.130 119 E CA 1.200 57.375 56.400 -0.376 0.000 0.736 119 E CB -1.762 27.639 29.700 -0.497 0.000 1.298 119 E HN 1.337 nan 8.360 nan 0.000 0.400 120 G N -0.472 108.304 108.800 -0.040 0.000 2.212 120 G HA2 -0.401 3.592 3.960 0.054 0.000 0.266 120 G HA3 -0.401 3.592 3.960 0.054 0.000 0.266 120 G C 0.434 175.357 174.900 0.038 0.000 0.978 120 G CA 0.843 45.949 45.100 0.009 0.000 0.632 120 G HN 0.335 nan 8.290 nan 0.000 0.537 121 R N 0.909 121.438 120.500 0.048 0.000 2.540 121 R HA 0.522 4.894 4.340 0.054 0.000 0.287 121 R C -0.496 175.907 176.300 0.172 0.000 0.980 121 R CA -0.700 55.454 56.100 0.091 0.000 0.966 121 R CB 0.605 30.950 30.300 0.075 0.000 1.106 121 R HN 0.124 nan 8.270 nan 0.000 0.480 122 D N 1.803 122.301 120.400 0.164 0.000 2.458 122 D HA -0.067 4.606 4.640 0.054 0.000 0.243 122 D C -0.049 176.425 176.300 0.291 0.000 1.146 122 D CA 0.598 54.722 54.000 0.206 0.000 0.877 122 D CB 0.570 41.460 40.800 0.150 0.000 1.176 122 D HN 0.478 nan 8.370 nan 0.000 0.461 123 Y N 2.880 123.295 120.300 0.192 0.000 2.569 123 Y HA 0.378 4.960 4.550 0.053 0.000 0.278 123 Y C 0.157 176.132 175.900 0.126 0.000 1.130 123 Y CA 0.099 58.304 58.100 0.175 0.000 1.280 123 Y CB 0.694 39.274 38.460 0.201 0.000 1.379 123 Y HN 0.420 nan 8.280 nan 0.000 0.508 124 I N 0.491 121.209 120.570 0.247 0.000 2.841 124 I HA 0.649 4.851 4.170 0.054 0.000 0.298 124 I C -1.792 174.580 176.117 0.425 0.000 1.304 124 I CA -0.920 60.464 61.300 0.140 0.000 1.019 124 I CB 1.989 39.903 38.000 -0.144 0.000 1.282 124 I HN 0.133 nan 8.210 nan 0.000 0.432 125 A N 5.608 128.683 122.820 0.426 0.000 2.515 125 A HA 0.764 5.117 4.320 0.054 0.000 0.296 125 A C -2.057 175.788 177.584 0.434 0.000 1.094 125 A CA -0.549 51.744 52.037 0.428 0.000 0.718 125 A CB 1.768 20.909 19.000 0.236 0.000 1.307 125 A HN 0.616 nan 8.150 nan 0.000 0.408 126 L N 1.774 123.108 121.223 0.184 0.000 2.264 126 L HA 0.388 4.761 4.340 0.054 0.000 0.289 126 L C -0.123 176.643 176.870 -0.173 0.000 1.044 126 L CA -0.435 54.252 54.840 -0.254 0.000 0.807 126 L CB 0.298 42.098 42.059 -0.431 0.000 1.192 126 L HN 0.681 nan 8.230 nan 0.000 0.425 127 N N 2.830 121.419 118.700 -0.186 0.000 2.340 127 N HA -0.072 4.701 4.740 0.054 0.000 0.236 127 N C 0.892 176.301 175.510 -0.167 0.000 1.296 127 N CA 0.452 53.425 53.050 -0.128 0.000 0.896 127 N CB 0.532 38.959 38.487 -0.100 0.000 1.127 127 N HN 0.785 nan 8.380 nan 0.000 0.442 128 E N 0.429 120.539 120.200 -0.149 0.000 2.333 128 E HA -0.212 4.171 4.350 0.054 0.000 0.198 128 E C 0.346 176.861 176.600 -0.143 0.000 1.007 128 E CA 1.053 57.346 56.400 -0.179 0.000 0.845 128 E CB -0.042 29.553 29.700 -0.175 0.000 0.766 128 E HN 0.560 nan 8.360 nan 0.000 0.507 129 D N 1.739 122.066 120.400 -0.121 0.000 2.392 129 D HA -0.196 4.476 4.640 0.054 0.000 0.228 129 D C 1.169 177.399 176.300 -0.116 0.000 1.003 129 D CA 0.477 54.418 54.000 -0.099 0.000 0.917 129 D CB -0.534 40.218 40.800 -0.079 0.000 0.890 129 D HN 0.479 nan 8.370 nan 0.000 0.532 130 L N -1.440 119.689 121.223 -0.156 0.000 3.991 130 L HA -0.313 4.060 4.340 0.054 0.000 0.437 130 L C 1.053 177.819 176.870 -0.175 0.000 1.138 130 L CA 1.059 55.797 54.840 -0.169 0.000 0.964 130 L CB -1.660 40.337 42.059 -0.104 0.000 1.867 130 L HN 0.219 nan 8.230 nan 0.000 1.028 131 K N -1.363 118.923 120.400 -0.191 0.000 2.544 131 K HA 0.170 4.523 4.320 0.054 0.000 0.213 131 K C 0.762 177.238 176.600 -0.207 0.000 1.392 131 K CA 0.852 57.048 56.287 -0.152 0.000 0.980 131 K CB 1.120 33.582 32.500 -0.063 0.000 1.177 131 K HN 0.462 nan 8.250 nan 0.000 0.570 132 T N -1.708 112.697 114.554 -0.248 0.000 2.916 132 T HA 0.557 4.939 4.350 0.054 0.000 0.292 132 T C -1.069 173.499 174.700 -0.220 0.000 1.055 132 T CA -0.827 61.183 62.100 -0.150 0.000 1.009 132 T CB 1.343 70.203 68.868 -0.014 0.000 1.118 132 T HN 0.069 nan 8.240 nan 0.000 0.497 133 W N 0.185 121.532 121.300 0.078 0.000 2.647 133 W HA 0.626 5.317 4.660 0.051 0.000 0.353 133 W C -0.084 176.459 176.519 0.039 0.000 1.080 133 W CA -0.618 56.779 57.345 0.087 0.000 1.208 133 W CB 1.985 31.516 29.460 0.119 0.000 1.396 133 W HN 0.612 nan 8.180 nan 0.000 0.573 134 T N 2.045 116.778 114.554 0.297 0.000 2.807 134 T HA 0.738 5.121 4.350 0.054 0.000 0.279 134 T C -0.989 173.781 174.700 0.117 0.000 0.993 134 T CA -0.533 61.661 62.100 0.156 0.000 0.970 134 T CB 1.146 70.079 68.868 0.109 0.000 0.950 134 T HN 0.511 nan 8.240 nan 0.000 0.441 135 A N 1.526 124.359 122.820 0.023 0.000 2.497 135 A HA 0.736 5.088 4.320 0.054 0.000 0.280 135 A C 0.660 178.195 177.584 -0.082 0.000 1.065 135 A CA -0.330 51.657 52.037 -0.083 0.000 0.781 135 A CB 0.715 19.575 19.000 -0.233 0.000 1.289 135 A HN 0.880 nan 8.150 nan 0.000 0.415 136 A N 1.677 124.470 122.820 -0.046 0.000 1.903 136 A HA 0.250 4.602 4.320 0.054 0.000 0.213 136 A C 0.643 178.208 177.584 -0.032 0.000 1.185 136 A CA 0.936 52.960 52.037 -0.021 0.000 0.628 136 A CB -0.308 18.703 19.000 0.018 0.000 0.830 136 A HN 0.691 nan 8.150 nan 0.000 0.446 137 D N 0.132 120.518 120.400 -0.023 0.000 2.443 137 D HA 0.153 4.826 4.640 0.054 0.000 0.239 137 D C 1.354 177.611 176.300 -0.073 0.000 1.136 137 D CA -0.031 53.980 54.000 0.017 0.000 0.879 137 D CB 0.432 41.329 40.800 0.162 0.000 1.195 137 D HN 0.037 nan 8.370 nan 0.000 0.443 138 M N 1.675 121.243 119.600 -0.054 0.000 2.080 138 M HA -0.178 4.335 4.480 0.054 0.000 0.260 138 M C 2.059 178.237 176.300 -0.204 0.000 1.068 138 M CA 1.406 56.638 55.300 -0.112 0.000 1.109 138 M CB -1.533 31.019 32.600 -0.080 0.000 1.342 138 M HN 0.524 nan 8.290 nan 0.000 0.405 139 A N 0.112 122.786 122.820 -0.244 0.000 1.986 139 A HA -0.043 4.310 4.320 0.054 0.000 0.220 139 A C 2.380 179.724 177.584 -0.399 0.000 1.171 139 A CA 2.172 53.948 52.037 -0.436 0.000 0.640 139 A CB -0.903 17.513 19.000 -0.974 0.000 0.811 139 A HN 0.531 nan 8.150 nan 0.000 0.451 140 A N -1.293 121.311 122.820 -0.359 0.000 2.119 140 A HA -0.075 4.278 4.320 0.054 0.000 0.217 140 A C 1.967 179.197 177.584 -0.589 0.000 1.153 140 A CA 1.342 52.946 52.037 -0.721 0.000 0.692 140 A CB -0.323 18.050 19.000 -1.044 0.000 0.799 140 A HN 0.485 nan 8.150 nan 0.000 0.458 141 Q N 0.309 119.862 119.800 -0.410 0.000 2.135 141 Q HA -0.180 4.192 4.340 0.054 0.000 0.204 141 Q C 1.991 177.762 176.000 -0.383 0.000 0.981 141 Q CA 1.579 57.179 55.803 -0.338 0.000 0.856 141 Q CB -0.694 27.901 28.738 -0.239 0.000 0.902 141 Q HN 0.807 nan 8.270 nan 0.000 0.425 142 I N 0.456 120.745 120.570 -0.469 0.000 2.091 142 I HA -0.328 3.875 4.170 0.054 0.000 0.239 142 I C 2.234 178.049 176.117 -0.503 0.000 1.061 142 I CA 1.753 62.747 61.300 -0.510 0.000 1.317 142 I CB -0.944 36.570 38.000 -0.810 0.000 1.031 142 I HN 0.145 nan 8.210 nan 0.000 0.401 143 T N 0.439 114.633 114.554 -0.600 0.000 2.665 143 T HA -0.250 4.133 4.350 0.054 0.000 0.268 143 T C 2.021 176.244 174.700 -0.794 0.000 1.035 143 T CA 1.533 63.204 62.100 -0.716 0.000 1.151 143 T CB -0.384 67.992 68.868 -0.820 0.000 0.862 143 T HN 0.281 nan 8.240 nan 0.000 0.438 144 R N 0.828 120.936 120.500 -0.653 0.000 2.115 144 R HA -0.167 4.205 4.340 0.054 0.000 0.239 144 R C 2.638 178.759 176.300 -0.299 0.000 1.133 144 R CA 1.787 57.595 56.100 -0.486 0.000 0.935 144 R CB -0.197 29.930 30.300 -0.288 0.000 0.853 144 R HN 0.367 nan 8.270 nan 0.000 0.433 145 R N 0.265 120.626 120.500 -0.232 0.000 2.080 145 R HA -0.176 4.196 4.340 0.054 0.000 0.236 145 R C 2.510 178.769 176.300 -0.068 0.000 1.137 145 R CA 1.959 57.988 56.100 -0.119 0.000 0.943 145 R CB -0.345 29.882 30.300 -0.123 0.000 0.846 145 R HN 0.233 nan 8.270 nan 0.000 0.431 146 K N -0.022 120.315 120.400 -0.105 0.000 2.020 146 K HA -0.213 4.139 4.320 0.054 0.000 0.212 146 K C 1.870 178.575 176.600 0.175 0.000 1.050 146 K CA 1.856 58.153 56.287 0.016 0.000 0.929 146 K CB -0.156 32.342 32.500 -0.002 0.000 0.714 146 K HN 0.159 nan 8.250 nan 0.000 0.443 147 W N 1.601 122.785 121.300 -0.193 0.000 2.342 147 W HA -0.119 4.578 4.660 0.061 0.000 0.297 147 W C 1.952 178.447 176.519 -0.040 0.000 1.213 147 W CA 0.980 58.208 57.345 -0.195 0.000 1.251 147 W CB -0.711 28.404 29.460 -0.575 0.000 1.136 147 W HN 0.327 nan 8.180 nan 0.000 0.526 148 E N -0.487 119.820 120.200 0.178 0.000 2.047 148 E HA -0.219 4.164 4.350 0.054 0.000 0.191 148 E C 1.889 178.591 176.600 0.170 0.000 0.987 148 E CA 1.191 57.729 56.400 0.231 0.000 0.799 148 E CB -0.305 29.497 29.700 0.171 0.000 0.752 148 E HN 0.078 nan 8.360 nan 0.000 0.449 149 Q N -0.130 119.736 119.800 0.111 0.000 2.488 149 Q HA -0.019 4.353 4.340 0.054 0.000 0.211 149 Q C 1.423 177.473 176.000 0.083 0.000 0.967 149 Q CA 0.834 56.685 55.803 0.080 0.000 0.926 149 Q CB 0.279 29.044 28.738 0.046 0.000 0.992 149 Q HN 0.204 nan 8.270 nan 0.000 0.506 150 S N -3.186 112.579 115.700 0.109 0.000 2.603 150 S HA 0.395 4.898 4.470 0.054 0.000 0.232 150 S C 1.222 175.868 174.600 0.078 0.000 1.016 150 S CA 0.078 58.323 58.200 0.074 0.000 0.976 150 S CB 0.677 63.912 63.200 0.058 0.000 0.921 150 S HN 0.307 nan 8.310 nan 0.000 0.516 151 G N 1.138 110.021 108.800 0.138 0.000 2.147 151 G HA2 -0.235 3.757 3.960 0.054 0.000 0.244 151 G HA3 -0.235 3.757 3.960 0.054 0.000 0.244 151 G C 1.028 176.039 174.900 0.184 0.000 1.005 151 G CA 0.164 45.355 45.100 0.150 0.000 0.713 151 G HN 1.153 nan 8.290 nan 0.000 0.515 152 A N 0.243 123.199 122.820 0.228 0.000 1.892 152 A HA 0.211 4.564 4.320 0.054 0.000 0.218 152 A C 2.925 180.808 177.584 0.498 0.000 1.188 152 A CA 3.031 55.215 52.037 0.246 0.000 0.631 152 A CB -1.031 18.040 19.000 0.118 0.000 0.822 152 A HN 1.958 nan 8.150 nan 0.000 0.447 153 A N -0.379 122.839 122.820 0.664 0.000 1.927 153 A HA -0.246 4.106 4.320 0.054 0.000 0.220 153 A C 1.851 179.553 177.584 0.197 0.000 1.185 153 A CA 2.290 54.537 52.037 0.351 0.000 0.639 153 A CB -0.607 18.445 19.000 0.087 0.000 0.820 153 A HN 0.542 nan 8.150 nan 0.000 0.451 154 E N -1.188 119.116 120.200 0.173 0.000 2.085 154 E HA -0.185 4.197 4.350 0.054 0.000 0.194 154 E C 1.867 178.528 176.600 0.101 0.000 0.994 154 E CA 1.602 58.067 56.400 0.108 0.000 0.801 154 E CB -0.484 29.273 29.700 0.094 0.000 0.743 154 E HN 0.880 nan 8.360 nan 0.000 0.453 155 H N -0.726 118.340 119.070 -0.006 0.000 2.270 155 H HA -0.164 4.422 4.556 0.051 0.000 0.299 155 H C 1.576 176.848 175.328 -0.093 0.000 1.077 155 H CA 1.930 57.909 56.048 -0.115 0.000 1.294 155 H CB -0.448 29.158 29.762 -0.260 0.000 1.371 155 H HN 0.217 nan 8.280 nan 0.000 0.491 156 Y N 0.875 121.151 120.300 -0.039 0.000 2.274 156 Y HA -0.169 4.415 4.550 0.057 0.000 0.290 156 Y C 2.778 178.680 175.900 0.003 0.000 1.145 156 Y CA 1.552 59.633 58.100 -0.032 0.000 1.203 156 Y CB -0.342 38.167 38.460 0.081 0.000 0.984 156 Y HN 0.243 nan 8.280 nan 0.000 0.533 157 K N 0.554 121.026 120.400 0.121 0.000 2.063 157 K HA -0.219 4.134 4.320 0.054 0.000 0.208 157 K C 2.292 178.905 176.600 0.022 0.000 1.048 157 K CA 1.270 57.585 56.287 0.046 0.000 0.928 157 K CB -0.322 32.187 32.500 0.015 0.000 0.713 157 K HN 0.288 nan 8.250 nan 0.000 0.442 158 A N 0.457 123.280 122.820 0.003 0.000 1.902 158 A HA -0.200 4.153 4.320 0.054 0.000 0.217 158 A C 2.064 179.647 177.584 -0.002 0.000 1.181 158 A CA 1.485 53.514 52.037 -0.012 0.000 0.623 158 A CB -0.866 18.117 19.000 -0.028 0.000 0.818 158 A HN 0.616 nan 8.150 nan 0.000 0.443 159 Y N 0.720 120.945 120.300 -0.124 0.000 2.163 159 Y HA -0.139 4.434 4.550 0.039 0.000 0.288 159 Y C 1.893 177.781 175.900 -0.019 0.000 1.136 159 Y CA 1.796 59.840 58.100 -0.093 0.000 1.147 159 Y CB -0.425 37.953 38.460 -0.135 0.000 0.987 159 Y HN 0.200 nan 8.280 nan 0.000 0.509 160 L N 0.119 121.283 121.223 -0.099 0.000 2.042 160 L HA -0.212 4.160 4.340 0.054 0.000 0.210 160 L C 2.314 179.083 176.870 -0.168 0.000 1.076 160 L CA 1.968 56.708 54.840 -0.167 0.000 0.749 160 L CB -0.588 41.480 42.059 0.014 0.000 0.893 160 L HN 0.283 nan 8.230 nan 0.000 0.432 161 E N -0.332 119.807 120.200 -0.103 0.000 2.230 161 E HA -0.035 4.348 4.350 0.054 0.000 0.192 161 E C 1.799 178.343 176.600 -0.094 0.000 0.987 161 E CA 0.628 56.980 56.400 -0.080 0.000 0.841 161 E CB 0.070 29.744 29.700 -0.043 0.000 0.783 161 E HN 0.546 nan 8.360 nan 0.000 0.481 162 G N 1.168 109.904 108.800 -0.107 0.000 2.756 162 G HA2 -0.106 3.887 3.960 0.054 0.000 0.203 162 G HA3 -0.106 3.887 3.960 0.054 0.000 0.203 162 G C 0.992 175.830 174.900 -0.103 0.000 2.015 162 G CA -0.086 44.967 45.100 -0.079 0.000 0.835 162 G HN 0.026 nan 8.290 nan 0.000 0.648 163 E N -0.587 119.583 120.200 -0.050 0.000 2.108 163 E HA -0.285 4.097 4.350 0.054 0.000 0.203 163 E C 2.423 179.014 176.600 -0.014 0.000 1.022 163 E CA 1.508 57.967 56.400 0.097 0.000 0.823 163 E CB -0.444 29.358 29.700 0.170 0.000 0.744 163 E HN 0.325 nan 8.360 nan 0.000 0.456 164 c N 0.478 118.806 118.600 -0.454 0.000 2.413 164 c HA -0.122 4.480 4.570 0.054 0.000 0.277 164 c C 2.681 176.676 174.090 -0.159 0.000 1.265 164 c CA 0.795 56.904 56.329 -0.366 0.000 1.752 164 c CB -0.734 41.427 42.510 -0.583 0.000 1.998 164 c HN 0.222 nan 8.230 nan 0.000 0.489 165 V N -0.067 119.715 119.914 -0.219 0.000 2.300 165 V HA -0.076 4.077 4.120 0.054 0.000 0.241 165 V C 2.413 178.211 176.094 -0.493 0.000 1.034 165 V CA 2.132 64.235 62.300 -0.328 0.000 1.021 165 V CB -0.834 30.818 31.823 -0.285 0.000 0.662 165 V HN 0.402 nan 8.190 nan 0.000 0.458 166 E N -0.518 119.493 120.200 -0.315 0.000 2.097 166 E HA -0.263 4.119 4.350 0.054 0.000 0.196 166 E C 1.864 178.251 176.600 -0.354 0.000 1.000 166 E CA 2.128 58.352 56.400 -0.293 0.000 0.804 166 E CB -0.280 29.301 29.700 -0.199 0.000 0.740 166 E HN 0.698 nan 8.360 nan 0.000 0.454 167 W N -0.365 120.786 121.300 -0.249 0.000 2.436 167 W HA -0.013 4.633 4.660 -0.024 0.000 0.284 167 W C 1.977 178.189 176.519 -0.513 0.000 1.225 167 W CA 0.322 57.422 57.345 -0.407 0.000 1.271 167 W CB -0.420 28.865 29.460 -0.291 0.000 1.114 167 W HN 0.143 nan 8.180 nan 0.000 0.559 168 L N -0.346 120.858 121.223 -0.031 0.000 2.131 168 L HA -0.165 4.207 4.340 0.054 0.000 0.210 168 L C 2.136 178.953 176.870 -0.089 0.000 1.092 168 L CA 2.104 56.965 54.840 0.035 0.000 0.759 168 L CB -1.043 40.989 42.059 -0.045 0.000 0.903 168 L HN 0.130 nan 8.230 nan 0.000 0.435 169 H N -1.011 117.937 119.070 -0.204 0.000 2.293 169 H HA -0.163 4.426 4.556 0.055 0.000 0.300 169 H C 2.319 177.573 175.328 -0.123 0.000 1.082 169 H CA 1.274 57.207 56.048 -0.192 0.000 1.308 169 H CB 0.047 29.797 29.762 -0.020 0.000 1.375 169 H HN 0.288 nan 8.280 nan 0.000 0.495 170 R N 0.464 120.912 120.500 -0.085 0.000 2.091 170 R HA -0.191 4.182 4.340 0.054 0.000 0.238 170 R C 1.720 178.034 176.300 0.024 0.000 1.136 170 R CA 1.606 57.622 56.100 -0.139 0.000 0.959 170 R CB -0.211 29.830 30.300 -0.430 0.000 0.856 170 R HN 0.311 nan 8.270 nan 0.000 0.437 171 Y N 0.893 121.274 120.300 0.134 0.000 2.145 171 Y HA -0.165 4.416 4.550 0.052 0.000 0.286 171 Y C 2.240 178.039 175.900 -0.169 0.000 1.145 171 Y CA 1.006 59.204 58.100 0.163 0.000 1.148 171 Y CB -0.706 37.883 38.460 0.217 0.000 0.981 171 Y HN 0.034 nan 8.280 nan 0.000 0.507 172 L N -0.163 121.004 121.223 -0.093 0.000 2.131 172 L HA -0.248 4.125 4.340 0.054 0.000 0.210 172 L C 2.305 179.103 176.870 -0.119 0.000 1.092 172 L CA 1.470 56.141 54.840 -0.282 0.000 0.759 172 L CB -0.444 41.284 42.059 -0.552 0.000 0.903 172 L HN 0.207 nan 8.230 nan 0.000 0.435 173 K N -0.182 120.233 120.400 0.025 0.000 2.025 173 K HA -0.101 4.251 4.320 0.054 0.000 0.207 173 K C 1.679 178.286 176.600 0.011 0.000 1.049 173 K CA 1.274 57.598 56.287 0.061 0.000 0.933 173 K CB -0.265 32.286 32.500 0.086 0.000 0.714 173 K HN 0.289 nan 8.250 nan 0.000 0.438 174 N N 0.300 119.030 118.700 0.050 0.000 2.520 174 N HA -0.064 4.708 4.740 0.054 0.000 0.185 174 N C 1.056 176.573 175.510 0.013 0.000 1.068 174 N CA 0.881 54.005 53.050 0.124 0.000 0.911 174 N CB 0.121 38.802 38.487 0.323 0.000 0.961 174 N HN 0.276 nan 8.380 nan 0.000 0.446 175 G N -0.556 108.051 108.800 -0.322 0.000 4.144 175 G HA2 0.058 4.051 3.960 0.054 0.000 0.297 175 G HA3 0.058 4.051 3.960 0.054 0.000 0.297 175 G C 0.906 175.589 174.900 -0.362 0.000 1.090 175 G CA -0.400 44.334 45.100 -0.609 0.000 0.870 175 G HN 0.041 nan 8.290 nan 0.000 0.532 176 N N 1.710 120.312 118.700 -0.164 0.000 2.058 176 N HA -0.129 4.643 4.740 0.054 0.000 0.191 176 N C 2.445 177.921 175.510 -0.056 0.000 1.037 176 N CA 1.468 54.469 53.050 -0.082 0.000 0.848 176 N CB 0.015 38.492 38.487 -0.018 0.000 1.021 176 N HN 0.333 nan 8.380 nan 0.000 0.422 177 A N -0.280 122.519 122.820 -0.035 0.000 2.168 177 A HA 0.002 4.355 4.320 0.054 0.000 0.215 177 A C 2.157 179.732 177.584 -0.015 0.000 1.152 177 A CA 1.179 53.210 52.037 -0.009 0.000 0.716 177 A CB -0.311 18.695 19.000 0.010 0.000 0.794 177 A HN 0.263 nan 8.150 nan 0.000 0.465 178 T N -0.168 114.350 114.554 -0.060 0.000 2.898 178 T HA 0.199 4.581 4.350 0.054 0.000 0.241 178 T C 0.638 175.306 174.700 -0.053 0.000 1.024 178 T CA 0.587 62.663 62.100 -0.040 0.000 1.174 178 T CB -0.174 68.686 68.868 -0.012 0.000 0.873 178 T HN 0.277 nan 8.240 nan 0.000 0.422 179 L N 2.576 123.718 121.223 -0.135 0.000 2.494 179 L HA 0.496 4.868 4.340 0.054 0.000 0.251 179 L C -0.044 176.825 176.870 -0.003 0.000 1.119 179 L CA -0.115 54.692 54.840 -0.055 0.000 1.026 179 L CB 0.766 42.768 42.059 -0.095 0.000 1.370 179 L HN 0.132 nan 8.230 nan 0.000 0.426 180 L N 1.460 122.713 121.223 0.051 0.000 3.515 180 L HA 0.277 4.650 4.340 0.054 0.000 0.322 180 L C 0.642 177.583 176.870 0.118 0.000 1.225 180 L CA -0.039 54.858 54.840 0.095 0.000 1.104 180 L CB 0.165 42.264 42.059 0.067 0.000 1.506 180 L HN 0.473 nan 8.230 nan 0.000 0.624 181 R N 0.267 120.846 120.500 0.131 0.000 2.500 181 R HA 0.672 5.045 4.340 0.054 0.000 0.275 181 R C -0.883 175.578 176.300 0.269 0.000 1.051 181 R CA 0.316 56.512 56.100 0.161 0.000 1.088 181 R CB 0.736 31.109 30.300 0.122 0.000 1.063 181 R HN 0.265 nan 8.270 nan 0.000 0.511 182 T N -0.730 113.979 114.554 0.258 0.000 2.879 182 T HA 0.242 4.624 4.350 0.054 0.000 0.290 182 T C -0.876 174.008 174.700 0.307 0.000 0.993 182 T CA -1.009 61.289 62.100 0.331 0.000 0.975 182 T CB 1.577 70.586 68.868 0.235 0.000 0.981 182 T HN 0.571 nan 8.240 nan 0.000 0.439 183 D N 3.516 124.144 120.400 0.380 0.000 2.380 183 D HA 0.256 4.928 4.640 0.054 0.000 0.230 183 D C 0.203 176.621 176.300 0.197 0.000 1.154 183 D CA -0.124 54.030 54.000 0.257 0.000 0.859 183 D CB 1.211 42.162 40.800 0.253 0.000 1.045 183 D HN 0.647 nan 8.370 nan 0.000 0.495 184 S N 3.335 119.114 115.700 0.131 0.000 2.560 184 S HA 0.160 4.662 4.470 0.054 0.000 0.284 184 S C -2.239 172.371 174.600 0.016 0.000 1.327 184 S CA -1.142 57.087 58.200 0.047 0.000 1.055 184 S CB 0.587 63.831 63.200 0.073 0.000 0.868 184 S HN 0.298 nan 8.310 nan 0.000 0.506 185 P HA 0.190 nan 4.420 nan 0.000 0.264 185 P C -0.555 176.801 177.300 0.094 0.000 1.193 185 P CA 0.095 63.213 63.100 0.031 0.000 0.763 185 P CB 0.330 31.971 31.700 -0.098 0.000 0.810 186 K N 2.258 122.754 120.400 0.160 0.000 2.450 186 K HA 0.675 5.028 4.320 0.054 0.000 0.257 186 K C -0.887 175.837 176.600 0.207 0.000 0.953 186 K CA -0.586 55.785 56.287 0.140 0.000 0.844 186 K CB 1.535 34.115 32.500 0.133 0.000 1.103 186 K HN 0.434 nan 8.250 nan 0.000 0.429 187 A N 3.514 126.441 122.820 0.178 0.000 2.337 187 A HA 0.612 4.965 4.320 0.054 0.000 0.329 187 A C -0.960 176.784 177.584 0.266 0.000 1.146 187 A CA -0.579 51.582 52.037 0.206 0.000 0.800 187 A CB 0.659 19.714 19.000 0.092 0.000 1.220 187 A HN 0.903 nan 8.150 nan 0.000 0.472 188 H N -0.883 118.317 119.070 0.217 0.000 2.960 188 H HA 0.790 5.378 4.556 0.054 0.000 0.338 188 H C -1.943 173.575 175.328 0.317 0.000 1.261 188 H CA -1.076 55.103 56.048 0.218 0.000 1.136 188 H CB 0.977 30.842 29.762 0.171 0.000 1.875 188 H HN 0.455 nan 8.280 nan 0.000 0.550 189 V N 1.273 121.386 119.914 0.332 0.000 2.680 189 V HA 0.456 4.609 4.120 0.054 0.000 0.309 189 V C 0.163 176.442 176.094 0.309 0.000 1.052 189 V CA -0.429 62.049 62.300 0.295 0.000 0.908 189 V CB 1.734 33.772 31.823 0.359 0.000 1.001 189 V HN 1.074 nan 8.190 nan 0.000 0.431 190 T N -0.238 114.347 114.554 0.051 0.000 2.885 190 T HA 0.596 4.978 4.350 0.054 0.000 0.285 190 T C -0.785 173.511 174.700 -0.673 0.000 1.019 190 T CA -0.613 61.380 62.100 -0.177 0.000 1.010 190 T CB 1.472 70.343 68.868 0.006 0.000 1.022 190 T HN 0.770 nan 8.240 nan 0.000 0.466 191 H N 0.491 119.033 119.070 -0.880 0.000 2.467 191 H HA 0.424 5.013 4.556 0.054 0.000 0.326 191 H C -0.671 174.501 175.328 -0.260 0.000 1.094 191 H CA -0.827 54.737 56.048 -0.807 0.000 1.253 191 H CB 0.731 29.954 29.762 -0.899 0.000 1.439 191 H HN 0.766 nan 8.280 nan 0.000 0.479 192 H N 5.409 124.491 119.070 0.020 0.000 2.906 192 H HA 0.181 4.769 4.556 0.054 0.000 0.324 192 H C -2.442 172.840 175.328 -0.077 0.000 0.973 192 H CA -2.493 53.516 56.048 -0.064 0.000 1.321 192 H CB 1.392 31.105 29.762 -0.083 0.000 1.535 192 H HN 0.576 nan 8.280 nan 0.000 0.518 193 P HA -0.121 nan 4.420 nan 0.000 0.253 193 P C -0.104 177.180 177.300 -0.028 0.000 1.159 193 P CA 0.814 63.875 63.100 -0.065 0.000 0.779 193 P CB 0.483 32.131 31.700 -0.086 0.000 0.745 194 R N 2.771 123.257 120.500 -0.024 0.000 3.150 194 R HA 0.550 4.923 4.340 0.054 0.000 0.236 194 R C -0.196 176.090 176.300 -0.024 0.000 1.469 194 R CA -0.789 55.297 56.100 -0.024 0.000 1.045 194 R CB 0.806 31.088 30.300 -0.029 0.000 1.481 194 R HN 0.279 nan 8.270 nan 0.000 0.506 195 S N 0.925 116.611 115.700 -0.023 0.000 2.711 195 S HA -0.101 4.402 4.470 0.054 0.000 0.320 195 S C -0.471 174.119 174.600 -0.017 0.000 1.240 195 S CA 0.347 58.535 58.200 -0.019 0.000 1.034 195 S CB 0.054 63.242 63.200 -0.019 0.000 0.741 195 S HN 0.465 nan 8.310 nan 0.000 0.496 196 K N 3.356 123.748 120.400 -0.013 0.000 2.438 196 K HA 0.147 4.499 4.320 0.054 0.000 0.270 196 K C 1.428 178.024 176.600 -0.006 0.000 1.095 196 K CA 1.176 57.458 56.287 -0.009 0.000 1.174 196 K CB -0.620 31.876 32.500 -0.006 0.000 0.830 196 K HN 1.049 nan 8.250 nan 0.000 0.487 197 G N 2.315 111.113 108.800 -0.003 0.000 2.157 197 G HA2 -0.270 3.723 3.960 0.054 0.000 0.248 197 G HA3 -0.270 3.723 3.960 0.054 0.000 0.248 197 G C -0.298 174.601 174.900 -0.003 0.000 0.979 197 G CA -0.099 45.004 45.100 0.003 0.000 0.650 197 G HN 0.597 nan 8.290 nan 0.000 0.529 198 E N -0.514 119.678 120.200 -0.013 0.000 2.256 198 E HA 0.559 4.942 4.350 0.054 0.000 0.268 198 E C -0.287 176.293 176.600 -0.032 0.000 0.877 198 E CA -0.548 55.832 56.400 -0.033 0.000 0.757 198 E CB 2.944 32.618 29.700 -0.043 0.000 1.183 198 E HN 0.766 nan 8.360 nan 0.000 0.418 199 V N -0.396 119.490 119.914 -0.047 0.000 2.823 199 V HA 0.653 4.806 4.120 0.054 0.000 0.312 199 V C -0.290 175.725 176.094 -0.132 0.000 1.072 199 V CA -0.616 61.676 62.300 -0.013 0.000 0.937 199 V CB 1.920 33.867 31.823 0.208 0.000 1.013 199 V HN 0.554 nan 8.190 nan 0.000 0.430 200 T N 5.314 119.799 114.554 -0.114 0.000 2.799 200 T HA 0.648 5.031 4.350 0.054 0.000 0.286 200 T C -0.283 174.188 174.700 -0.383 0.000 0.973 200 T CA -0.169 61.790 62.100 -0.234 0.000 1.035 200 T CB 0.865 69.650 68.868 -0.137 0.000 0.932 200 T HN 0.632 nan 8.240 nan 0.000 0.469 201 L N 3.508 124.396 121.223 -0.558 0.000 2.287 201 L HA 0.592 4.964 4.340 0.054 0.000 0.287 201 L C 0.210 176.796 176.870 -0.474 0.000 1.022 201 L CA -0.835 53.618 54.840 -0.644 0.000 0.814 201 L CB 1.390 42.897 42.059 -0.919 0.000 1.217 201 L HN 0.411 nan 8.230 nan 0.000 0.420 202 R N 2.602 122.907 120.500 -0.326 0.000 2.343 202 R HA 0.386 4.759 4.340 0.054 0.000 0.320 202 R C -1.147 175.181 176.300 0.047 0.000 0.956 202 R CA -0.237 55.729 56.100 -0.225 0.000 0.836 202 R CB 1.317 31.328 30.300 -0.480 0.000 1.151 202 R HN 0.653 nan 8.270 nan 0.000 0.450 203 c N 6.785 125.513 118.600 0.214 0.000 2.265 203 c HA 0.544 5.146 4.570 0.054 0.000 0.332 203 c C -0.979 173.083 174.090 -0.046 0.000 1.248 203 c CA -0.631 55.775 56.329 0.128 0.000 1.727 203 c CB -0.809 41.702 42.510 0.001 0.000 2.348 203 c HN 0.876 nan 8.230 nan 0.000 0.519 204 W N 4.211 125.463 121.300 -0.079 0.000 2.496 204 W HA 0.615 5.308 4.660 0.054 0.000 0.327 204 W C -0.016 176.552 176.519 0.081 0.000 1.086 204 W CA -0.401 56.935 57.345 -0.016 0.000 1.222 204 W CB 1.373 30.631 29.460 -0.336 0.000 1.304 204 W HN 0.866 nan 8.180 nan 0.000 0.547 205 A N 4.421 127.507 122.820 0.444 0.000 2.357 205 A HA 0.850 5.202 4.320 0.054 0.000 0.295 205 A C -1.411 176.514 177.584 0.568 0.000 1.121 205 A CA -0.587 51.713 52.037 0.438 0.000 0.742 205 A CB 0.467 19.675 19.000 0.348 0.000 1.181 205 A HN 0.662 nan 8.150 nan 0.000 0.454 206 L N 1.177 122.668 121.223 0.448 0.000 2.333 206 L HA 0.785 5.158 4.340 0.054 0.000 0.263 206 L C 1.191 178.161 176.870 0.167 0.000 1.014 206 L CA -0.478 54.529 54.840 0.278 0.000 0.820 206 L CB 1.884 44.094 42.059 0.252 0.000 1.352 206 L HN 1.196 nan 8.230 nan 0.000 0.421 207 G N 1.433 110.227 108.800 -0.011 0.000 2.305 207 G HA2 -0.292 3.700 3.960 0.054 0.000 0.287 207 G HA3 -0.292 3.700 3.960 0.054 0.000 0.287 207 G C -0.359 174.574 174.900 0.055 0.000 1.036 207 G CA 0.689 45.777 45.100 -0.019 0.000 0.887 207 G HN 0.536 nan 8.290 nan 0.000 0.505 208 F N -1.738 118.279 119.950 0.113 0.000 2.483 208 F HA 0.889 5.449 4.527 0.054 0.000 0.329 208 F C -0.299 175.692 175.800 0.318 0.000 1.064 208 F CA -3.190 54.834 58.000 0.040 0.000 0.986 208 F CB 1.259 40.086 39.000 -0.288 0.000 1.218 208 F HN 0.198 nan 8.300 nan 0.000 0.484 209 Y N 1.567 122.169 120.300 0.504 0.000 2.482 209 Y HA 0.581 5.164 4.550 0.054 0.000 0.334 209 Y C -3.138 173.064 175.900 0.503 0.000 1.091 209 Y CA -2.678 55.734 58.100 0.520 0.000 1.027 209 Y CB 2.329 40.977 38.460 0.313 0.000 1.306 209 Y HN 0.442 nan 8.280 nan 0.000 0.446 210 P HA 0.298 nan 4.420 nan 0.000 0.277 210 P C -0.101 177.138 177.300 -0.103 0.000 1.276 210 P CA 0.559 63.148 63.100 -0.852 0.000 0.788 210 P CB 0.805 32.086 31.700 -0.698 0.000 1.114 211 A N -0.404 122.170 122.820 -0.410 0.000 1.972 211 A HA -0.136 4.217 4.320 0.054 0.000 0.219 211 A C 0.211 177.730 177.584 -0.107 0.000 1.169 211 A CA 1.397 53.106 52.037 -0.547 0.000 0.635 211 A CB -1.761 16.512 19.000 -1.213 0.000 0.810 211 A HN 0.614 nan 8.150 nan 0.000 0.446 212 D N -0.717 119.571 120.400 -0.187 0.000 2.487 212 D HA 0.437 5.110 4.640 0.054 0.000 0.243 212 D C -0.280 175.910 176.300 -0.183 0.000 1.154 212 D CA 0.791 54.684 54.000 -0.179 0.000 0.876 212 D CB 0.724 41.397 40.800 -0.211 0.000 1.161 212 D HN 0.406 nan 8.370 nan 0.000 0.478 213 I N 0.680 121.155 120.570 -0.160 0.000 3.021 213 I HA 0.361 4.564 4.170 0.054 0.000 0.305 213 I C -1.368 174.680 176.117 -0.115 0.000 1.434 213 I CA -0.395 60.793 61.300 -0.186 0.000 0.969 213 I CB 2.353 40.088 38.000 -0.441 0.000 1.328 213 I HN 0.248 nan 8.210 nan 0.000 0.486 214 T N 4.912 119.431 114.554 -0.059 0.000 2.952 214 T HA 0.681 5.063 4.350 0.054 0.000 0.305 214 T C -1.430 173.306 174.700 0.060 0.000 1.064 214 T CA -0.372 61.713 62.100 -0.025 0.000 1.008 214 T CB 1.760 70.578 68.868 -0.082 0.000 1.078 214 T HN 0.240 nan 8.240 nan 0.000 0.459 215 L N 2.845 124.085 121.223 0.027 0.000 2.401 215 L HA 0.843 5.215 4.340 0.054 0.000 0.266 215 L C 0.161 177.055 176.870 0.041 0.000 0.991 215 L CA -0.360 54.499 54.840 0.032 0.000 0.818 215 L CB 2.361 44.415 42.059 -0.009 0.000 1.321 215 L HN 0.899 nan 8.230 nan 0.000 0.413 216 T N -2.264 112.305 114.554 0.026 0.000 2.900 216 T HA 0.568 4.951 4.350 0.054 0.000 0.303 216 T C -1.581 173.104 174.700 -0.025 0.000 1.142 216 T CA -0.582 61.557 62.100 0.064 0.000 1.007 216 T CB 1.127 70.060 68.868 0.109 0.000 1.156 216 T HN 0.377 nan 8.240 nan 0.000 0.490 217 W N 1.904 123.252 121.300 0.080 0.000 2.394 217 W HA 0.415 5.108 4.660 0.055 0.000 0.312 217 W C 0.143 176.724 176.519 0.104 0.000 0.981 217 W CA -0.652 56.752 57.345 0.098 0.000 1.519 217 W CB 1.253 30.774 29.460 0.102 0.000 1.304 217 W HN 0.621 nan 8.180 nan 0.000 0.412 218 Q N 3.364 123.305 119.800 0.235 0.000 2.348 218 Q HA 0.006 4.379 4.340 0.054 0.000 0.251 218 Q C 1.423 177.512 176.000 0.149 0.000 1.113 218 Q CA -0.368 55.532 55.803 0.161 0.000 0.902 218 Q CB 0.826 29.614 28.738 0.083 0.000 1.333 218 Q HN 0.486 nan 8.270 nan 0.000 0.457 219 L N 3.518 124.804 121.223 0.104 0.000 2.671 219 L HA -0.251 4.122 4.340 0.054 0.000 0.236 219 L C 0.164 176.922 176.870 -0.187 0.000 1.178 219 L CA 1.658 56.370 54.840 -0.213 0.000 0.829 219 L CB -1.230 40.652 42.059 -0.296 0.000 0.956 219 L HN 0.918 nan 8.230 nan 0.000 0.455 220 N N -2.706 115.973 118.700 -0.034 0.000 2.965 220 N HA -0.177 4.596 4.740 0.054 0.000 0.232 220 N C 1.036 176.525 175.510 -0.035 0.000 0.913 220 N CA 0.387 53.423 53.050 -0.024 0.000 0.981 220 N CB -1.292 37.180 38.487 -0.026 0.000 1.077 220 N HN 0.616 nan 8.380 nan 0.000 0.589 221 G N 1.080 109.850 108.800 -0.050 0.000 2.441 221 G HA2 0.005 3.998 3.960 0.054 0.000 0.258 221 G HA3 0.005 3.998 3.960 0.054 0.000 0.258 221 G C 0.634 175.531 174.900 -0.005 0.000 1.487 221 G CA 0.734 45.816 45.100 -0.030 0.000 1.058 221 G HN 0.431 nan 8.290 nan 0.000 0.552 222 E N -0.618 119.585 120.200 0.006 0.000 2.476 222 E HA 0.136 4.519 4.350 0.054 0.000 0.199 222 E C -0.373 176.245 176.600 0.030 0.000 1.021 222 E CA 0.219 56.629 56.400 0.018 0.000 0.907 222 E CB 0.170 29.877 29.700 0.012 0.000 0.974 222 E HN 0.606 nan 8.360 nan 0.000 0.489 223 E N 0.333 120.554 120.200 0.034 0.000 2.321 223 E HA 0.503 4.886 4.350 0.054 0.000 0.281 223 E C -1.524 175.117 176.600 0.068 0.000 0.910 223 E CA -0.819 55.610 56.400 0.048 0.000 0.770 223 E CB 1.682 31.401 29.700 0.031 0.000 1.225 223 E HN -0.057 nan 8.360 nan 0.000 0.417 224 L N 2.321 123.602 121.223 0.097 0.000 2.491 224 L HA 0.444 4.817 4.340 0.054 0.000 0.267 224 L C -0.355 176.578 176.870 0.104 0.000 0.971 224 L CA -0.115 54.795 54.840 0.116 0.000 0.857 224 L CB 2.073 44.243 42.059 0.185 0.000 1.226 224 L HN 0.914 nan 8.230 nan 0.000 0.408 225 T N 0.773 115.369 114.554 0.069 0.000 3.111 225 T HA 0.081 4.464 4.350 0.054 0.000 0.284 225 T C 0.560 175.285 174.700 0.041 0.000 0.983 225 T CA -0.137 61.994 62.100 0.052 0.000 0.900 225 T CB 0.182 69.068 68.868 0.030 0.000 1.132 225 T HN 0.398 nan 8.240 nan 0.000 0.531 226 Q N 2.850 122.678 119.800 0.046 0.000 2.426 226 Q HA -0.075 4.297 4.340 0.054 0.000 0.253 226 Q C -0.293 175.717 176.000 0.017 0.000 1.313 226 Q CA 0.623 56.445 55.803 0.031 0.000 0.902 226 Q CB -1.150 27.612 28.738 0.040 0.000 1.563 226 Q HN 0.434 nan 8.270 nan 0.000 0.517 227 D N 2.281 122.688 120.400 0.013 0.000 2.706 227 D HA -0.246 4.427 4.640 0.054 0.000 0.230 227 D C -0.070 176.233 176.300 0.005 0.000 1.184 227 D CA 0.660 54.663 54.000 0.006 0.000 0.628 227 D CB -0.563 40.236 40.800 -0.002 0.000 1.019 227 D HN 0.641 nan 8.370 nan 0.000 0.415 228 M N 0.956 120.569 119.600 0.022 0.000 2.246 228 M HA 0.050 4.563 4.480 0.054 0.000 0.350 228 M C 0.073 176.398 176.300 0.042 0.000 1.406 228 M CA 0.167 55.489 55.300 0.036 0.000 1.089 228 M CB 0.651 33.309 32.600 0.096 0.000 1.782 228 M HN 0.193 nan 8.290 nan 0.000 0.457 229 E N 5.849 126.086 120.200 0.062 0.000 2.174 229 E HA 0.479 4.862 4.350 0.054 0.000 0.282 229 E C -1.500 175.156 176.600 0.093 0.000 0.992 229 E CA -0.749 55.700 56.400 0.082 0.000 0.803 229 E CB 0.847 30.630 29.700 0.138 0.000 1.090 229 E HN 0.665 nan 8.360 nan 0.000 0.396 230 L N 2.432 123.562 121.223 -0.154 0.000 2.218 230 L HA 0.754 5.127 4.340 0.054 0.000 0.243 230 L C -0.643 175.755 176.870 -0.786 0.000 1.132 230 L CA -1.054 53.484 54.840 -0.503 0.000 1.052 230 L CB 0.199 42.107 42.059 -0.251 0.000 1.599 230 L HN 0.302 nan 8.230 nan 0.000 0.468 231 V N -3.736 115.701 119.914 -0.795 0.000 3.087 231 V HA 0.649 4.802 4.120 0.054 0.000 0.306 231 V C -0.679 175.212 176.094 -0.337 0.000 1.187 231 V CA -0.733 61.206 62.300 -0.602 0.000 0.999 231 V CB 1.711 33.038 31.823 -0.827 0.000 1.049 231 V HN 0.809 nan 8.190 nan 0.000 0.431 232 E N 1.296 121.378 120.200 -0.196 0.000 2.437 232 E HA 0.151 4.534 4.350 0.054 0.000 0.263 232 E C 0.291 176.853 176.600 -0.064 0.000 1.030 232 E CA 0.274 56.612 56.400 -0.103 0.000 0.934 232 E CB 0.526 30.196 29.700 -0.051 0.000 0.943 232 E HN 0.854 nan 8.360 nan 0.000 0.444 233 T N 3.882 118.430 114.554 -0.009 0.000 2.902 233 T HA 0.161 4.543 4.350 0.054 0.000 0.301 233 T C 0.396 175.179 174.700 0.139 0.000 1.012 233 T CA 0.009 62.161 62.100 0.087 0.000 1.151 233 T CB 0.113 69.034 68.868 0.089 0.000 0.946 233 T HN 0.264 nan 8.240 nan 0.000 0.542 234 R N 3.320 123.946 120.500 0.210 0.000 2.854 234 R HA 0.627 5.000 4.340 0.054 0.000 0.271 234 R C -3.134 173.344 176.300 0.298 0.000 0.996 234 R CA -2.554 53.685 56.100 0.233 0.000 0.961 234 R CB -0.048 30.336 30.300 0.139 0.000 1.182 234 R HN 0.231 nan 8.270 nan 0.000 0.479 235 P HA 0.039 nan 4.420 nan 0.000 0.268 235 P C -0.268 176.958 177.300 -0.125 0.000 1.204 235 P CA 0.090 63.115 63.100 -0.124 0.000 0.768 235 P CB 1.140 32.810 31.700 -0.051 0.000 0.842 236 A N 3.194 125.876 122.820 -0.229 0.000 2.132 236 A HA 0.368 4.720 4.320 0.054 0.000 0.213 236 A C 1.644 179.168 177.584 -0.101 0.000 1.154 236 A CA 1.130 53.098 52.037 -0.115 0.000 0.753 236 A CB -0.991 17.936 19.000 -0.122 0.000 0.826 236 A HN 0.653 nan 8.150 nan 0.000 0.469 237 G N 0.310 109.021 108.800 -0.148 0.000 2.213 237 G HA2 -0.275 3.718 3.960 0.054 0.000 0.236 237 G HA3 -0.275 3.718 3.960 0.054 0.000 0.236 237 G C 0.401 175.234 174.900 -0.111 0.000 0.991 237 G CA 0.777 45.814 45.100 -0.105 0.000 0.629 237 G HN 0.793 nan 8.290 nan 0.000 0.517 238 D N -0.083 120.236 120.400 -0.135 0.000 2.402 238 D HA 0.440 5.112 4.640 0.054 0.000 0.216 238 D C 1.720 177.932 176.300 -0.147 0.000 1.128 238 D CA 0.691 54.623 54.000 -0.114 0.000 0.833 238 D CB -0.245 40.502 40.800 -0.088 0.000 0.971 238 D HN 1.587 nan 8.370 nan 0.000 0.503 239 G N 0.066 108.736 108.800 -0.217 0.000 2.232 239 G HA2 -0.242 3.751 3.960 0.054 0.000 0.226 239 G HA3 -0.242 3.751 3.960 0.054 0.000 0.226 239 G C 0.516 175.237 174.900 -0.298 0.000 0.996 239 G CA 0.305 45.259 45.100 -0.243 0.000 0.626 239 G HN 0.791 nan 8.290 nan 0.000 0.509 240 T N -1.139 113.232 114.554 -0.305 0.000 2.936 240 T HA 0.800 5.182 4.350 0.054 0.000 0.282 240 T C -0.099 174.242 174.700 -0.598 0.000 1.003 240 T CA -0.744 61.196 62.100 -0.267 0.000 1.005 240 T CB 2.149 70.936 68.868 -0.135 0.000 1.097 240 T HN 0.340 nan 8.240 nan 0.000 0.532 241 F N -0.058 119.629 119.950 -0.438 0.000 2.594 241 F HA 0.618 5.177 4.527 0.053 0.000 0.335 241 F C 0.474 175.773 175.800 -0.835 0.000 1.058 241 F CA -0.960 56.704 58.000 -0.560 0.000 0.981 241 F CB 2.091 40.824 39.000 -0.446 0.000 1.289 241 F HN 0.586 nan 8.300 nan 0.000 0.490 242 Q N 0.855 120.570 119.800 -0.142 0.000 2.421 242 Q HA 0.680 5.053 4.340 0.054 0.000 0.280 242 Q C -1.424 174.756 176.000 0.300 0.000 1.085 242 Q CA -1.301 54.553 55.803 0.086 0.000 0.807 242 Q CB 3.695 32.562 28.738 0.215 0.000 1.405 242 Q HN 0.555 nan 8.270 nan 0.000 0.419 243 K N 1.094 121.741 120.400 0.411 0.000 2.578 243 K HA 0.606 4.958 4.320 0.054 0.000 0.287 243 K C -2.088 174.621 176.600 0.182 0.000 1.010 243 K CA -0.656 55.768 56.287 0.227 0.000 0.889 243 K CB 2.104 34.764 32.500 0.266 0.000 1.514 243 K HN 0.790 nan 8.250 nan 0.000 0.424 244 W N 0.391 121.618 121.300 -0.121 0.000 3.298 244 W HA 0.743 5.436 4.660 0.055 0.000 0.302 244 W C -2.285 174.111 176.519 -0.204 0.000 1.255 244 W CA -0.871 56.277 57.345 -0.328 0.000 1.196 244 W CB 0.799 29.685 29.460 -0.956 0.000 1.364 244 W HN 0.750 nan 8.180 nan 0.000 0.566 245 A N 2.159 125.207 122.820 0.380 0.000 2.486 245 A HA 0.814 5.167 4.320 0.054 0.000 0.300 245 A C -0.717 177.210 177.584 0.573 0.000 1.048 245 A CA -0.158 52.123 52.037 0.406 0.000 0.696 245 A CB 1.755 20.903 19.000 0.246 0.000 1.278 245 A HN 1.206 nan 8.150 nan 0.000 0.405 246 S N -0.068 115.875 115.700 0.406 0.000 2.740 246 S HA 0.907 5.410 4.470 0.054 0.000 0.300 246 S C -1.009 173.440 174.600 -0.251 0.000 1.147 246 S CA -0.478 57.734 58.200 0.021 0.000 0.871 246 S CB 1.490 64.638 63.200 -0.087 0.000 1.173 246 S HN 2.180 nan 8.310 nan 0.000 0.510 247 V N 0.636 120.205 119.914 -0.575 0.000 3.077 247 V HA 0.589 4.741 4.120 0.054 0.000 0.299 247 V C -1.263 174.518 176.094 -0.522 0.000 1.276 247 V CA -0.530 61.451 62.300 -0.531 0.000 0.993 247 V CB 2.059 33.477 31.823 -0.675 0.000 1.076 247 V HN 1.416 nan 8.190 nan 0.000 0.434 248 V N 4.275 123.979 119.914 -0.349 0.000 2.455 248 V HA 0.798 4.951 4.120 0.054 0.000 0.273 248 V C -0.291 175.572 176.094 -0.384 0.000 1.045 248 V CA -0.075 62.047 62.300 -0.297 0.000 0.976 248 V CB 0.876 32.597 31.823 -0.169 0.000 0.993 248 V HN 0.654 nan 8.190 nan 0.000 0.475 249 V N 5.791 125.456 119.914 -0.415 0.000 2.876 249 V HA 0.491 4.643 4.120 0.054 0.000 0.312 249 V C -2.430 173.532 176.094 -0.220 0.000 1.085 249 V CA -2.138 59.877 62.300 -0.474 0.000 0.945 249 V CB 2.577 33.916 31.823 -0.807 0.000 1.017 249 V HN 0.746 nan 8.190 nan 0.000 0.428 250 P HA 0.072 nan 4.420 nan 0.000 0.261 250 P C -0.109 177.190 177.300 -0.001 0.000 1.203 250 P CA 0.234 63.321 63.100 -0.021 0.000 0.767 250 P CB 0.249 31.971 31.700 0.037 0.000 0.785 251 L N 3.513 124.749 121.223 0.021 0.000 2.559 251 L HA 0.077 4.450 4.340 0.054 0.000 0.282 251 L C 1.519 178.440 176.870 0.084 0.000 1.232 251 L CA 1.586 56.471 54.840 0.075 0.000 0.885 251 L CB -0.370 41.734 42.059 0.076 0.000 1.131 251 L HN 0.782 nan 8.230 nan 0.000 0.498 252 G N 3.126 111.999 108.800 0.121 0.000 2.812 252 G HA2 -0.284 3.709 3.960 0.054 0.000 0.219 252 G HA3 -0.284 3.709 3.960 0.054 0.000 0.219 252 G C 0.417 175.387 174.900 0.116 0.000 1.275 252 G CA 0.103 45.274 45.100 0.118 0.000 0.769 252 G HN 0.549 nan 8.290 nan 0.000 0.527 253 K N 2.803 123.268 120.400 0.108 0.000 3.000 253 K HA 0.255 4.607 4.320 0.054 0.000 0.265 253 K C 0.970 177.705 176.600 0.224 0.000 1.260 253 K CA 0.936 57.309 56.287 0.143 0.000 1.209 253 K CB -0.244 32.340 32.500 0.139 0.000 1.484 253 K HN 0.916 nan 8.250 nan 0.000 0.283 254 E N -0.594 119.727 120.200 0.202 0.000 3.191 254 E HA 0.087 4.470 4.350 0.054 0.000 0.192 254 E C 0.042 176.807 176.600 0.275 0.000 0.972 254 E CA -0.178 56.358 56.400 0.226 0.000 1.266 254 E CB 0.433 30.141 29.700 0.013 0.000 1.076 254 E HN -0.030 nan 8.360 nan 0.000 0.462 255 Q N 0.828 120.779 119.800 0.252 0.000 2.322 255 Q HA 0.056 4.429 4.340 0.054 0.000 0.250 255 Q C 1.141 177.253 176.000 0.187 0.000 0.853 255 Q CA 0.368 56.304 55.803 0.222 0.000 0.951 255 Q CB 0.301 29.132 28.738 0.155 0.000 1.114 255 Q HN 0.437 nan 8.270 nan 0.000 0.523 256 N N -0.419 118.362 118.700 0.136 0.000 2.471 256 N HA -0.077 4.695 4.740 0.054 0.000 0.205 256 N C -0.767 174.662 175.510 -0.135 0.000 1.251 256 N CA 0.152 53.199 53.050 -0.006 0.000 0.843 256 N CB -0.159 38.283 38.487 -0.074 0.000 1.044 256 N HN 0.063 nan 8.380 nan 0.000 0.461 257 Y N 0.357 120.751 120.300 0.156 0.000 2.338 257 Y HA 0.341 4.923 4.550 0.054 0.000 0.328 257 Y C 0.112 176.244 175.900 0.385 0.000 0.965 257 Y CA -0.526 57.731 58.100 0.262 0.000 1.208 257 Y CB 1.860 40.436 38.460 0.194 0.000 1.132 257 Y HN -0.147 nan 8.280 nan 0.000 0.469 258 T N 2.677 117.467 114.554 0.393 0.000 2.885 258 T HA 0.379 4.762 4.350 0.054 0.000 0.285 258 T C -1.031 173.575 174.700 -0.158 0.000 1.019 258 T CA -0.563 61.611 62.100 0.124 0.000 1.010 258 T CB 1.386 70.278 68.868 0.040 0.000 1.022 258 T HN 0.694 nan 8.240 nan 0.000 0.466 259 c N 3.636 121.893 118.600 -0.571 0.000 2.376 259 c HA 0.773 5.375 4.570 0.054 0.000 0.335 259 c C -0.602 173.225 174.090 -0.439 0.000 1.229 259 c CA -0.688 55.089 56.329 -0.919 0.000 1.867 259 c CB -0.019 41.697 42.510 -1.324 0.000 2.319 259 c HN 0.789 nan 8.230 nan 0.000 0.515 260 R N 4.031 124.334 120.500 -0.329 0.000 2.599 260 R HA 0.668 5.041 4.340 0.054 0.000 0.295 260 R C -1.575 174.565 176.300 -0.267 0.000 0.963 260 R CA -0.540 55.388 56.100 -0.287 0.000 0.883 260 R CB 1.947 32.149 30.300 -0.163 0.000 1.171 260 R HN 0.619 nan 8.270 nan 0.000 0.450 261 V N 4.234 123.906 119.914 -0.404 0.000 2.380 261 V HA 0.326 4.479 4.120 0.054 0.000 0.286 261 V C -1.201 174.718 176.094 -0.292 0.000 1.015 261 V CA -0.954 61.212 62.300 -0.224 0.000 0.834 261 V CB 0.794 32.525 31.823 -0.154 0.000 1.009 261 V HN 0.538 nan 8.190 nan 0.000 0.428 262 Y N 3.889 124.140 120.300 -0.082 0.000 2.341 262 Y HA 0.701 5.283 4.550 0.054 0.000 0.340 262 Y C 0.315 176.176 175.900 -0.066 0.000 0.997 262 Y CA -0.518 57.541 58.100 -0.068 0.000 1.149 262 Y CB 0.707 39.119 38.460 -0.079 0.000 1.171 262 Y HN 0.676 nan 8.280 nan 0.000 0.494 263 H N 2.466 121.515 119.070 -0.034 0.000 3.046 263 H HA 0.172 4.761 4.556 0.054 0.000 0.361 263 H C -1.194 174.102 175.328 -0.053 0.000 1.235 263 H CA -0.772 55.213 56.048 -0.105 0.000 1.146 263 H CB 2.368 32.013 29.762 -0.195 0.000 1.859 263 H HN 0.837 nan 8.280 nan 0.000 0.548 264 E N 2.454 122.308 120.200 -0.575 0.000 2.069 264 E HA 0.356 4.739 4.350 0.054 0.000 0.254 264 E C -0.407 176.174 176.600 -0.031 0.000 1.088 264 E CA -0.323 55.932 56.400 -0.242 0.000 1.017 264 E CB -0.484 29.024 29.700 -0.320 0.000 1.226 264 E HN 0.871 nan 8.360 nan 0.000 0.458 265 G N 3.341 112.208 108.800 0.112 0.000 4.495 265 G HA2 0.063 4.056 3.960 0.054 0.000 0.223 265 G HA3 0.063 4.056 3.960 0.054 0.000 0.223 265 G C -1.196 173.792 174.900 0.147 0.000 0.843 265 G CA -0.504 44.682 45.100 0.144 0.000 1.235 265 G HN 0.388 nan 8.290 nan 0.000 0.745 266 L N 0.867 122.155 121.223 0.108 0.000 2.439 266 L HA 0.683 5.055 4.340 0.054 0.000 0.270 266 L C -1.204 175.687 176.870 0.034 0.000 0.972 266 L CA -1.792 53.094 54.840 0.076 0.000 0.836 266 L CB 1.950 44.062 42.059 0.087 0.000 1.255 266 L HN -0.101 nan 8.230 nan 0.000 0.404 267 P HA -0.143 nan 4.420 nan 0.000 0.217 267 P C -0.924 176.375 177.300 -0.001 0.000 1.162 267 P CA 1.417 64.523 63.100 0.011 0.000 0.901 267 P CB 0.291 31.996 31.700 0.008 0.000 0.793 268 E N -2.852 117.338 120.200 -0.016 0.000 2.413 268 E HA 0.405 4.788 4.350 0.054 0.000 0.277 268 E C -2.868 173.681 176.600 -0.086 0.000 0.958 268 E CA -2.589 53.788 56.400 -0.037 0.000 0.779 268 E CB 0.715 30.392 29.700 -0.038 0.000 1.278 268 E HN -0.184 nan 8.360 nan 0.000 0.456 269 P HA -0.074 nan 4.420 nan 0.000 0.267 269 P C -0.587 176.545 177.300 -0.280 0.000 1.195 269 P CA 0.250 63.136 63.100 -0.357 0.000 0.773 269 P CB 0.466 31.780 31.700 -0.643 0.000 0.837 270 L N 2.203 123.250 121.223 -0.293 0.000 2.357 270 L HA 0.344 4.717 4.340 0.054 0.000 0.273 270 L C 0.358 177.095 176.870 -0.220 0.000 1.080 270 L CA 0.263 54.989 54.840 -0.189 0.000 0.803 270 L CB 1.161 43.142 42.059 -0.128 0.000 1.174 270 L HN 0.355 nan 8.230 nan 0.000 0.443 271 T N 4.325 118.792 114.554 -0.145 0.000 2.881 271 T HA 0.636 5.018 4.350 0.054 0.000 0.291 271 T C -0.375 174.273 174.700 -0.086 0.000 0.990 271 T CA -0.372 61.649 62.100 -0.132 0.000 0.976 271 T CB 1.628 70.437 68.868 -0.099 0.000 0.970 271 T HN 0.318 nan 8.240 nan 0.000 0.438 272 L N 2.792 123.952 121.223 -0.105 0.000 2.409 272 L HA 0.745 5.118 4.340 0.054 0.000 0.255 272 L C -0.317 176.545 176.870 -0.013 0.000 1.027 272 L CA -1.127 53.689 54.840 -0.040 0.000 0.834 272 L CB 2.462 44.510 42.059 -0.018 0.000 1.426 272 L HN 0.587 nan 8.230 nan 0.000 0.411 273 R N -0.298 120.260 120.500 0.097 0.000 3.150 273 R HA 0.368 4.741 4.340 0.054 0.000 0.236 273 R C -1.161 175.339 176.300 0.333 0.000 1.469 273 R CA -0.772 55.457 56.100 0.214 0.000 1.045 273 R CB 0.968 31.376 30.300 0.181 0.000 1.481 273 R HN 0.711 nan 8.270 nan 0.000 0.506 274 W N 1.279 122.654 121.300 0.125 0.000 2.237 274 W HA 0.217 4.910 4.660 0.054 0.000 0.335 274 W C -0.792 175.775 176.519 0.081 0.000 1.230 274 W CA -0.286 57.115 57.345 0.094 0.000 1.253 274 W CB 0.887 30.369 29.460 0.037 0.000 1.129 274 W HN 0.734 nan 8.180 nan 0.000 0.590 275 E N 5.041 124.967 120.200 -0.456 0.000 2.499 275 E HA 0.243 4.626 4.350 0.054 0.000 0.327 275 E C -2.472 173.595 176.600 -0.889 0.000 0.929 275 E CA -1.241 54.802 56.400 -0.596 0.000 0.788 275 E CB 0.673 30.273 29.700 -0.167 0.000 1.452 275 E HN 0.155 nan 8.360 nan 0.000 0.387 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.738 63.100 -0.603 0.000 0.800 276 P CB 0.000 31.501 31.700 -0.331 0.000 0.726