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 1ce6_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 TLRW 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 3.953 3.960 -0.012 0.000 0.244 1 G C 0.000 174.651 174.900 -0.415 0.000 0.946 1 G CA 0.000 44.995 45.100 -0.175 0.000 0.502 2 P HA 0.286 nan 4.420 nan 0.000 0.271 2 P C -1.062 175.871 177.300 -0.611 0.000 1.233 2 P CA 0.290 63.166 63.100 -0.372 0.000 0.789 2 P CB 0.670 32.277 31.700 -0.155 0.000 0.951 3 H N -1.388 117.664 119.070 -0.029 0.000 2.980 3 H HA 0.590 5.139 4.556 -0.012 0.000 0.367 3 H C -0.074 175.220 175.328 -0.057 0.000 1.206 3 H CA -0.427 55.575 56.048 -0.076 0.000 1.126 3 H CB 2.050 31.696 29.762 -0.193 0.000 1.838 3 H HN 0.599 nan 8.280 nan 0.000 0.552 4 S N 0.809 116.560 115.700 0.086 0.000 2.611 4 S HA 0.631 5.094 4.470 -0.012 0.000 0.268 4 S C -1.120 173.525 174.600 0.075 0.000 1.156 4 S CA -0.970 57.270 58.200 0.066 0.000 0.817 4 S CB 2.613 65.849 63.200 0.061 0.000 1.122 4 S HN 0.582 nan 8.310 nan 0.000 0.466 5 M N 1.151 120.816 119.600 0.110 0.000 2.446 5 M HA 0.660 5.132 4.480 -0.012 0.000 0.294 5 M C -1.778 174.644 176.300 0.203 0.000 1.158 5 M CA -0.388 55.017 55.300 0.175 0.000 0.899 5 M CB 1.885 34.618 32.600 0.222 0.000 1.687 5 M HN 0.844 nan 8.290 nan 0.000 0.455 6 R N 2.756 123.398 120.500 0.236 0.000 2.740 6 R HA 0.459 4.792 4.340 -0.012 0.000 0.273 6 R C -2.153 174.226 176.300 0.132 0.000 0.998 6 R CA -0.617 55.554 56.100 0.119 0.000 0.900 6 R CB 2.157 32.437 30.300 -0.032 0.000 1.223 6 R HN 0.771 nan 8.270 nan 0.000 0.466 7 Y N 1.149 121.460 120.300 0.018 0.000 2.402 7 Y HA 0.367 4.910 4.550 -0.011 0.000 0.325 7 Y C -0.674 175.213 175.900 -0.023 0.000 1.009 7 Y CA -0.464 57.705 58.100 0.114 0.000 1.278 7 Y CB 1.069 39.613 38.460 0.141 0.000 1.105 7 Y HN 0.404 nan 8.280 nan 0.000 0.476 8 F N 2.758 122.874 119.950 0.276 0.000 2.404 8 F HA 0.320 4.839 4.527 -0.012 0.000 0.359 8 F C 0.361 176.235 175.800 0.124 0.000 1.134 8 F CA -0.416 57.700 58.000 0.194 0.000 1.160 8 F CB 0.559 39.687 39.000 0.214 0.000 1.186 8 F HN 0.334 nan 8.300 nan 0.000 0.526 9 E N 1.763 122.109 120.200 0.244 0.000 2.179 9 E HA 0.528 4.871 4.350 -0.012 0.000 0.275 9 E C -0.777 175.818 176.600 -0.009 0.000 0.945 9 E CA -0.804 55.626 56.400 0.049 0.000 0.792 9 E CB 1.885 31.689 29.700 0.174 0.000 1.125 9 E HN 0.377 nan 8.360 nan 0.000 0.397 10 T N 1.257 115.670 114.554 -0.236 0.000 2.881 10 T HA 0.613 4.955 4.350 -0.012 0.000 0.290 10 T C -1.041 173.528 174.700 -0.218 0.000 1.000 10 T CA -0.742 61.286 62.100 -0.120 0.000 0.978 10 T CB 1.482 70.323 68.868 -0.044 0.000 0.997 10 T HN 0.478 nan 8.240 nan 0.000 0.443 11 A N 2.637 125.426 122.820 -0.052 0.000 2.335 11 A HA 0.750 5.063 4.320 -0.012 0.000 0.304 11 A C -0.759 176.919 177.584 0.156 0.000 1.118 11 A CA -0.667 51.406 52.037 0.060 0.000 0.757 11 A CB 0.974 20.089 19.000 0.192 0.000 1.188 11 A HN 0.682 nan 8.150 nan 0.000 0.460 12 V N 3.343 123.326 119.914 0.114 0.000 2.349 12 V HA 0.387 4.500 4.120 -0.012 0.000 0.284 12 V C 0.703 176.859 176.094 0.103 0.000 1.014 12 V CA -0.341 62.023 62.300 0.106 0.000 0.826 12 V CB 1.002 32.856 31.823 0.052 0.000 1.009 12 V HN 1.075 nan 8.190 nan 0.000 0.431 13 S N 5.883 121.665 115.700 0.135 0.000 2.589 13 S HA 0.657 5.120 4.470 -0.012 0.000 0.265 13 S C -0.053 174.581 174.600 0.058 0.000 1.342 13 S CA -0.605 57.664 58.200 0.115 0.000 1.005 13 S CB 0.762 64.063 63.200 0.167 0.000 0.909 13 S HN 0.942 nan 8.310 nan 0.000 0.555 14 R N -0.485 120.042 120.500 0.045 0.000 2.579 14 R HA 0.465 4.798 4.340 -0.012 0.000 0.260 14 R C -3.446 172.865 176.300 0.017 0.000 1.103 14 R CA -1.837 54.271 56.100 0.013 0.000 0.942 14 R CB 0.583 30.888 30.300 0.009 0.000 1.251 14 R HN 0.478 nan 8.270 nan 0.000 0.450 15 P HA -0.038 nan 4.420 nan 0.000 0.267 15 P C 0.710 178.016 177.300 0.010 0.000 1.201 15 P CA 1.441 64.547 63.100 0.011 0.000 0.775 15 P CB 0.601 32.302 31.700 0.001 0.000 0.854 16 G N 0.185 108.992 108.800 0.013 0.000 2.220 16 G HA2 -0.255 3.698 3.960 -0.012 0.000 0.269 16 G HA3 -0.255 3.698 3.960 -0.012 0.000 0.269 16 G C -0.279 174.628 174.900 0.012 0.000 0.977 16 G CA 0.530 45.636 45.100 0.010 0.000 0.634 16 G HN 0.701 nan 8.290 nan 0.000 0.539 17 L N -0.395 120.837 121.223 0.016 0.000 2.381 17 L HA 0.758 5.090 4.340 -0.012 0.000 0.268 17 L C 0.583 177.468 176.870 0.025 0.000 0.997 17 L CA -0.681 54.170 54.840 0.019 0.000 0.818 17 L CB 1.642 43.712 42.059 0.019 0.000 1.310 17 L HN 0.119 nan 8.230 nan 0.000 0.416 18 E N 1.901 122.115 120.200 0.024 0.000 2.474 18 E HA 0.077 4.420 4.350 -0.012 0.000 0.195 18 E C -0.397 176.224 176.600 0.035 0.000 1.039 18 E CA 0.083 56.498 56.400 0.026 0.000 0.881 18 E CB 0.592 30.302 29.700 0.017 0.000 0.970 18 E HN 0.540 nan 8.360 nan 0.000 0.486 19 E N 2.454 122.678 120.200 0.040 0.000 2.063 19 E HA 0.195 4.538 4.350 -0.012 0.000 0.265 19 E C -2.578 174.062 176.600 0.067 0.000 0.919 19 E CA -2.567 53.865 56.400 0.052 0.000 0.756 19 E CB 0.914 30.642 29.700 0.047 0.000 1.120 19 E HN -0.129 nan 8.360 nan 0.000 0.414 20 P HA 0.058 nan 4.420 nan 0.000 0.272 20 P C -0.830 176.539 177.300 0.116 0.000 1.230 20 P CA -0.202 62.962 63.100 0.105 0.000 0.788 20 P CB 0.462 32.248 31.700 0.142 0.000 0.949 21 R N 2.169 122.727 120.500 0.098 0.000 2.267 21 R HA 0.223 4.556 4.340 -0.012 0.000 0.319 21 R C -1.199 175.178 176.300 0.128 0.000 1.067 21 R CA -0.301 55.855 56.100 0.092 0.000 0.936 21 R CB -0.190 30.134 30.300 0.040 0.000 1.006 21 R HN 0.476 nan 8.270 nan 0.000 0.452 22 Y N 5.976 126.285 120.300 0.015 0.000 2.328 22 Y HA 0.476 5.019 4.550 -0.012 0.000 0.337 22 Y C -1.126 174.790 175.900 0.027 0.000 0.966 22 Y CA -0.877 57.213 58.100 -0.016 0.000 1.136 22 Y CB 0.925 39.397 38.460 0.020 0.000 1.170 22 Y HN 0.509 nan 8.280 nan 0.000 0.470 23 I N 5.758 125.974 120.570 -0.589 0.000 2.468 23 I HA 0.272 4.435 4.170 -0.012 0.000 0.285 23 I C -0.770 174.967 176.117 -0.634 0.000 1.039 23 I CA -0.599 60.417 61.300 -0.473 0.000 1.074 23 I CB 1.833 39.701 38.000 -0.220 0.000 1.228 23 I HN 0.568 nan 8.210 nan 0.000 0.436 24 S N 5.906 121.265 115.700 -0.569 0.000 2.472 24 S HA 0.813 5.276 4.470 -0.012 0.000 0.303 24 S C -0.927 173.641 174.600 -0.052 0.000 1.099 24 S CA -0.411 57.622 58.200 -0.279 0.000 1.077 24 S CB 1.426 64.529 63.200 -0.161 0.000 1.031 24 S HN 0.323 nan 8.310 nan 0.000 0.487 25 V N 3.722 123.676 119.914 0.066 0.000 2.569 25 V HA 0.674 4.787 4.120 -0.012 0.000 0.301 25 V C 0.620 176.590 176.094 -0.207 0.000 1.044 25 V CA -0.627 61.624 62.300 -0.081 0.000 0.874 25 V CB 1.597 33.353 31.823 -0.111 0.000 1.002 25 V HN 1.013 nan 8.190 nan 0.000 0.424 26 G N 2.916 111.375 108.800 -0.567 0.000 2.367 26 G HA2 0.669 4.622 3.960 -0.012 0.000 0.314 26 G HA3 0.669 4.622 3.960 -0.012 0.000 0.314 26 G C -1.598 173.084 174.900 -0.364 0.000 1.130 26 G CA -0.260 44.304 45.100 -0.894 0.000 0.864 26 G HN 0.479 nan 8.290 nan 0.000 0.486 27 Y N -0.033 120.449 120.300 0.305 0.000 2.536 27 Y HA 0.588 5.130 4.550 -0.012 0.000 0.347 27 Y C -0.153 175.917 175.900 0.284 0.000 1.000 27 Y CA -0.874 57.475 58.100 0.416 0.000 1.051 27 Y CB 2.925 41.573 38.460 0.313 0.000 1.259 27 Y HN 0.379 nan 8.280 nan 0.000 0.468 28 V N 1.916 122.037 119.914 0.346 0.000 2.577 28 V HA 0.245 4.358 4.120 -0.012 0.000 0.303 28 V C -0.956 175.250 176.094 0.186 0.000 1.042 28 V CA -1.139 61.216 62.300 0.092 0.000 0.872 28 V CB 1.552 33.287 31.823 -0.147 0.000 0.998 28 V HN 0.900 nan 8.190 nan 0.000 0.423 29 D N 4.065 124.547 120.400 0.136 0.000 2.701 29 D HA -0.188 4.445 4.640 -0.012 0.000 0.235 29 D C 0.499 176.916 176.300 0.195 0.000 1.155 29 D CA 1.188 55.276 54.000 0.148 0.000 0.649 29 D CB -0.936 39.958 40.800 0.157 0.000 1.050 29 D HN 0.791 nan 8.370 nan 0.000 0.425 30 N N -0.711 118.118 118.700 0.216 0.000 2.708 30 N HA -0.230 4.503 4.740 -0.012 0.000 0.255 30 N C -0.503 175.239 175.510 0.387 0.000 1.046 30 N CA 1.078 54.250 53.050 0.204 0.000 0.715 30 N CB -0.314 38.197 38.487 0.040 0.000 0.895 30 N HN 0.434 nan 8.380 nan 0.000 0.545 31 K N 1.111 121.860 120.400 0.582 0.000 2.581 31 K HA 0.172 4.485 4.320 -0.012 0.000 0.249 31 K C -0.712 176.233 176.600 0.574 0.000 0.966 31 K CA -0.321 56.320 56.287 0.590 0.000 0.811 31 K CB 1.472 34.267 32.500 0.491 0.000 1.223 31 K HN 0.255 nan 8.250 nan 0.000 0.438 32 E N 3.444 123.870 120.200 0.376 0.000 2.480 32 E HA -0.051 4.292 4.350 -0.012 0.000 0.258 32 E C 0.062 176.714 176.600 0.086 0.000 0.984 32 E CA 0.342 56.693 56.400 -0.082 0.000 0.930 32 E CB 0.203 29.802 29.700 -0.167 0.000 0.936 32 E HN 0.459 nan 8.360 nan 0.000 0.466 33 F N 3.287 123.116 119.950 -0.203 0.000 2.871 33 F HA 0.256 4.776 4.527 -0.012 0.000 0.344 33 F C -0.734 174.940 175.800 -0.210 0.000 1.078 33 F CA -0.477 57.349 58.000 -0.290 0.000 1.149 33 F CB 0.218 39.014 39.000 -0.341 0.000 1.087 33 F HN 0.091 nan 8.300 nan 0.000 0.557 34 V N -0.239 119.187 119.914 -0.814 0.000 3.077 34 V HA 0.832 4.944 4.120 -0.012 0.000 0.299 34 V C -1.097 174.870 176.094 -0.211 0.000 1.276 34 V CA -1.112 60.920 62.300 -0.447 0.000 0.993 34 V CB 1.733 33.231 31.823 -0.542 0.000 1.076 34 V HN 0.566 nan 8.190 nan 0.000 0.434 35 R N 2.746 123.247 120.500 0.001 0.000 2.707 35 R HA 0.862 5.194 4.340 -0.012 0.000 0.272 35 R C -2.465 173.756 176.300 -0.131 0.000 1.011 35 R CA -0.493 55.558 56.100 -0.082 0.000 0.893 35 R CB 2.269 32.481 30.300 -0.147 0.000 1.233 35 R HN 1.142 nan 8.270 nan 0.000 0.464 36 F N 2.247 121.920 119.950 -0.461 0.000 2.581 36 F HA 0.527 5.047 4.527 -0.012 0.000 0.311 36 F C -1.770 173.836 175.800 -0.322 0.000 1.113 36 F CA -0.635 57.054 58.000 -0.518 0.000 0.935 36 F CB 2.352 40.737 39.000 -1.024 0.000 1.232 36 F HN 0.597 nan 8.300 nan 0.000 0.445 37 D N 2.580 122.562 120.400 -0.698 0.000 2.736 37 D HA 0.166 4.799 4.640 -0.012 0.000 0.243 37 D C 0.418 176.458 176.300 -0.435 0.000 1.304 37 D CA 0.081 53.855 54.000 -0.377 0.000 0.934 37 D CB 2.190 42.824 40.800 -0.277 0.000 1.382 37 D HN 0.582 nan 8.370 nan 0.000 0.571 38 S N 2.243 117.895 115.700 -0.080 0.000 2.469 38 S HA -0.138 4.324 4.470 -0.012 0.000 0.238 38 S C 0.920 175.484 174.600 -0.060 0.000 0.998 38 S CA 0.803 59.009 58.200 0.011 0.000 0.957 38 S CB 0.181 63.515 63.200 0.223 0.000 0.764 38 S HN 0.353 nan 8.310 nan 0.000 0.514 39 D N 1.870 122.219 120.400 -0.086 0.000 2.348 39 D HA 0.410 5.042 4.640 -0.012 0.000 0.211 39 D C 1.023 177.261 176.300 -0.102 0.000 0.998 39 D CA 0.515 54.471 54.000 -0.073 0.000 0.873 39 D CB -0.017 40.749 40.800 -0.056 0.000 0.925 39 D HN 0.592 nan 8.370 nan 0.000 0.524 40 A N 0.755 123.479 122.820 -0.160 0.000 2.409 40 A HA 0.030 4.343 4.320 -0.012 0.000 0.246 40 A C 1.547 179.057 177.584 -0.125 0.000 1.099 40 A CA -0.024 51.917 52.037 -0.160 0.000 0.789 40 A CB 0.445 19.306 19.000 -0.230 0.000 1.053 40 A HN -0.042 nan 8.150 nan 0.000 0.503 41 E N 0.151 120.290 120.200 -0.102 0.000 2.072 41 E HA -0.143 4.199 4.350 -0.012 0.000 0.191 41 E C 0.458 177.016 176.600 -0.070 0.000 0.985 41 E CA 1.847 58.202 56.400 -0.074 0.000 0.801 41 E CB -0.071 29.592 29.700 -0.062 0.000 0.750 41 E HN 0.700 nan 8.360 nan 0.000 0.452 42 N N 0.089 118.735 118.700 -0.088 0.000 2.682 42 N HA 0.292 5.025 4.740 -0.012 0.000 0.252 42 N C -2.848 172.589 175.510 -0.122 0.000 1.081 42 N CA -1.844 51.163 53.050 -0.071 0.000 0.844 42 N CB 1.275 39.730 38.487 -0.052 0.000 1.167 42 N HN -0.176 nan 8.380 nan 0.000 0.523 43 P HA 0.187 nan 4.420 nan 0.000 0.265 43 P C -1.067 176.126 177.300 -0.178 0.000 1.193 43 P CA 0.264 63.142 63.100 -0.369 0.000 0.765 43 P CB 0.440 31.953 31.700 -0.312 0.000 0.823 44 R N 1.140 121.459 120.500 -0.302 0.000 2.833 44 R HA 0.307 4.640 4.340 -0.012 0.000 0.259 44 R C -1.555 174.878 176.300 0.223 0.000 1.047 44 R CA -0.936 55.272 56.100 0.181 0.000 0.916 44 R CB -0.029 30.346 30.300 0.126 0.000 1.259 44 R HN 0.124 nan 8.270 nan 0.000 0.482 45 Y N 1.626 122.213 120.300 0.478 0.000 2.526 45 Y HA 0.127 4.670 4.550 -0.012 0.000 0.330 45 Y C 0.527 176.523 175.900 0.160 0.000 1.156 45 Y CA 0.833 59.167 58.100 0.391 0.000 1.419 45 Y CB 0.797 39.533 38.460 0.460 0.000 1.250 45 Y HN 0.380 nan 8.280 nan 0.000 0.540 46 E N 5.228 125.494 120.200 0.109 0.000 2.207 46 E HA 0.353 4.696 4.350 -0.012 0.000 0.270 46 E C -2.670 173.797 176.600 -0.221 0.000 0.927 46 E CA -2.436 53.838 56.400 -0.210 0.000 0.799 46 E CB 1.542 31.121 29.700 -0.203 0.000 1.172 46 E HN 0.284 nan 8.360 nan 0.000 0.404 47 P HA 0.249 nan 4.420 nan 0.000 0.276 47 P C 0.341 177.516 177.300 -0.208 0.000 1.243 47 P CA -0.215 62.742 63.100 -0.238 0.000 0.768 47 P CB 0.756 32.276 31.700 -0.300 0.000 0.856 48 R N 1.757 122.138 120.500 -0.198 0.000 2.437 48 R HA 0.421 4.754 4.340 -0.012 0.000 0.257 48 R C 0.126 176.312 176.300 -0.190 0.000 0.927 48 R CA -0.055 55.937 56.100 -0.180 0.000 1.078 48 R CB 0.621 30.816 30.300 -0.175 0.000 1.161 48 R HN 0.460 nan 8.270 nan 0.000 0.529 49 A N 1.376 124.009 122.820 -0.312 0.000 2.371 49 A HA 0.526 4.838 4.320 -0.012 0.000 0.311 49 A C -1.949 175.328 177.584 -0.512 0.000 1.068 49 A CA -1.402 50.355 52.037 -0.467 0.000 0.744 49 A CB 1.778 20.253 19.000 -0.875 0.000 1.239 49 A HN -0.169 nan 8.150 nan 0.000 0.435 50 P HA -0.185 nan 4.420 nan 0.000 0.215 50 P C 1.237 178.492 177.300 -0.074 0.000 1.157 50 P CA 1.755 64.783 63.100 -0.120 0.000 0.874 50 P CB -0.223 31.492 31.700 0.025 0.000 0.790 51 W N -1.511 119.840 121.300 0.086 0.000 2.721 51 W HA 0.087 4.739 4.660 -0.013 0.000 0.245 51 W C 1.089 177.685 176.519 0.129 0.000 1.276 51 W CA 0.094 57.498 57.345 0.098 0.000 1.342 51 W CB -1.546 27.969 29.460 0.091 0.000 1.135 51 W HN -0.107 nan 8.180 nan 0.000 0.654 52 M N 1.179 120.613 119.600 -0.275 0.000 2.561 52 M HA 0.032 4.505 4.480 -0.012 0.000 0.238 52 M C 1.495 177.904 176.300 0.182 0.000 1.131 52 M CA 0.600 55.849 55.300 -0.085 0.000 1.046 52 M CB -0.664 31.785 32.600 -0.251 0.000 1.532 52 M HN 0.141 nan 8.290 nan 0.000 0.497 53 E N 0.605 120.870 120.200 0.109 0.000 2.152 53 E HA -0.200 4.143 4.350 -0.012 0.000 0.192 53 E C 1.768 178.489 176.600 0.202 0.000 0.983 53 E CA 0.876 57.359 56.400 0.139 0.000 0.818 53 E CB -0.030 29.702 29.700 0.053 0.000 0.758 53 E HN 0.661 nan 8.360 nan 0.000 0.467 54 Q N 1.092 121.000 119.800 0.179 0.000 2.439 54 Q HA -0.074 4.259 4.340 -0.012 0.000 0.211 54 Q C 0.004 176.105 176.000 0.168 0.000 0.978 54 Q CA 0.621 56.522 55.803 0.164 0.000 0.897 54 Q CB -0.133 28.696 28.738 0.152 0.000 0.956 54 Q HN 0.047 nan 8.270 nan 0.000 0.483 55 E N 1.958 122.265 120.200 0.177 0.000 2.376 55 E HA 0.195 4.538 4.350 -0.012 0.000 0.266 55 E C 0.242 177.013 176.600 0.285 0.000 1.009 55 E CA 0.424 56.833 56.400 0.016 0.000 0.902 55 E CB 0.781 30.078 29.700 -0.673 0.000 0.972 55 E HN 0.346 nan 8.360 nan 0.000 0.439 56 G N 3.127 112.055 108.800 0.212 0.000 2.562 56 G HA2 0.212 4.165 3.960 -0.012 0.000 0.275 56 G HA3 0.212 4.165 3.960 -0.012 0.000 0.275 56 G C -1.588 173.530 174.900 0.362 0.000 1.196 56 G CA -1.166 44.098 45.100 0.274 0.000 0.908 56 G HN 0.263 nan 8.290 nan 0.000 0.524 57 P HA -0.160 nan 4.420 nan 0.000 0.217 57 P C 1.562 179.010 177.300 0.247 0.000 1.151 57 P CA 1.504 64.793 63.100 0.314 0.000 0.849 57 P CB 0.260 32.080 31.700 0.201 0.000 0.787 58 E N -1.523 118.788 120.200 0.185 0.000 2.049 58 E HA -0.270 4.072 4.350 -0.012 0.000 0.198 58 E C 1.990 178.644 176.600 0.089 0.000 1.007 58 E CA 1.117 57.594 56.400 0.128 0.000 0.809 58 E CB -0.656 29.117 29.700 0.121 0.000 0.749 58 E HN 0.173 nan 8.360 nan 0.000 0.450 59 Y N -0.010 120.271 120.300 -0.031 0.000 1.993 59 Y HA -0.308 4.235 4.550 -0.012 0.000 0.267 59 Y C 1.899 177.629 175.900 -0.283 0.000 1.155 59 Y CA 2.578 60.545 58.100 -0.222 0.000 1.105 59 Y CB -0.851 37.360 38.460 -0.415 0.000 0.960 59 Y HN 0.174 nan 8.280 nan 0.000 0.486 60 W N 0.820 122.242 121.300 0.203 0.000 2.342 60 W HA -0.200 4.453 4.660 -0.012 0.000 0.297 60 W C 2.598 179.113 176.519 -0.007 0.000 1.213 60 W CA 1.316 58.722 57.345 0.101 0.000 1.251 60 W CB -0.445 29.141 29.460 0.209 0.000 1.136 60 W HN 0.192 nan 8.180 nan 0.000 0.526 61 E N 1.132 121.434 120.200 0.171 0.000 2.023 61 E HA -0.213 4.129 4.350 -0.012 0.000 0.196 61 E C 2.125 178.725 176.600 -0.000 0.000 1.003 61 E CA 1.517 57.980 56.400 0.104 0.000 0.809 61 E CB -0.317 29.436 29.700 0.089 0.000 0.755 61 E HN 0.312 nan 8.360 nan 0.000 0.449 62 R N 0.246 120.683 120.500 -0.105 0.000 2.083 62 R HA -0.146 4.187 4.340 -0.012 0.000 0.237 62 R C 2.353 178.506 176.300 -0.244 0.000 1.137 62 R CA 1.386 57.383 56.100 -0.172 0.000 0.951 62 R CB -0.321 29.847 30.300 -0.220 0.000 0.851 62 R HN 0.212 nan 8.270 nan 0.000 0.434 63 E N 0.197 120.148 120.200 -0.415 0.000 2.038 63 E HA -0.157 4.186 4.350 -0.012 0.000 0.195 63 E C 2.110 178.644 176.600 -0.111 0.000 1.000 63 E CA 1.746 57.851 56.400 -0.491 0.000 0.803 63 E CB -0.503 28.737 29.700 -0.768 0.000 0.750 63 E HN 0.313 nan 8.360 nan 0.000 0.448 64 T N 1.504 116.150 114.554 0.154 0.000 2.684 64 T HA -0.210 4.133 4.350 -0.012 0.000 0.267 64 T C 1.889 176.656 174.700 0.111 0.000 1.036 64 T CA 1.736 64.036 62.100 0.333 0.000 1.148 64 T CB -0.254 68.831 68.868 0.362 0.000 0.863 64 T HN 0.038 nan 8.240 nan 0.000 0.436 65 Q N 1.244 121.068 119.800 0.041 0.000 2.112 65 Q HA -0.096 4.237 4.340 -0.012 0.000 0.206 65 Q C 2.179 178.143 176.000 -0.061 0.000 0.987 65 Q CA 1.756 57.555 55.803 -0.006 0.000 0.858 65 Q CB -0.283 28.442 28.738 -0.023 0.000 0.905 65 Q HN 0.443 nan 8.270 nan 0.000 0.420 66 K N -1.036 119.304 120.400 -0.099 0.000 2.026 66 K HA -0.105 4.208 4.320 -0.012 0.000 0.208 66 K C 1.942 178.457 176.600 -0.141 0.000 1.048 66 K CA 1.116 57.325 56.287 -0.130 0.000 0.929 66 K CB -0.294 32.091 32.500 -0.193 0.000 0.713 66 K HN 0.276 nan 8.250 nan 0.000 0.439 67 A N 1.634 124.365 122.820 -0.149 0.000 1.948 67 A HA -0.245 4.067 4.320 -0.012 0.000 0.220 67 A C 1.862 179.127 177.584 -0.531 0.000 1.177 67 A CA 1.760 53.534 52.037 -0.439 0.000 0.636 67 A CB -0.374 17.914 19.000 -1.186 0.000 0.815 67 A HN 0.252 nan 8.150 nan 0.000 0.449 68 K N -0.988 119.238 120.400 -0.290 0.000 2.103 68 K HA -0.118 4.195 4.320 -0.012 0.000 0.207 68 K C 2.138 178.661 176.600 -0.128 0.000 1.048 68 K CA 1.109 57.312 56.287 -0.140 0.000 0.930 68 K CB -0.447 32.040 32.500 -0.022 0.000 0.716 68 K HN 0.494 nan 8.250 nan 0.000 0.444 69 G N 1.040 109.775 108.800 -0.108 0.000 2.418 69 G HA2 -0.248 3.704 3.960 -0.012 0.000 0.217 69 G HA3 -0.248 3.704 3.960 -0.012 0.000 0.217 69 G C 1.406 176.302 174.900 -0.007 0.000 1.158 69 G CA 0.367 45.439 45.100 -0.047 0.000 0.771 69 G HN 0.169 nan 8.290 nan 0.000 0.545 70 Q N 0.564 120.313 119.800 -0.085 0.000 2.084 70 Q HA -0.099 4.234 4.340 -0.012 0.000 0.202 70 Q C 2.433 178.478 176.000 0.074 0.000 0.978 70 Q CA 1.389 57.223 55.803 0.051 0.000 0.844 70 Q CB -0.434 28.301 28.738 -0.006 0.000 0.898 70 Q HN 0.657 nan 8.270 nan 0.000 0.426 71 E N 0.363 120.338 120.200 -0.375 0.000 2.070 71 E HA -0.225 4.118 4.350 -0.012 0.000 0.197 71 E C 2.097 178.738 176.600 0.069 0.000 1.004 71 E CA 1.159 57.416 56.400 -0.238 0.000 0.805 71 E CB 0.042 29.607 29.700 -0.225 0.000 0.744 71 E HN 0.303 nan 8.360 nan 0.000 0.451 72 Q N -0.232 119.603 119.800 0.058 0.000 2.050 72 Q HA -0.199 4.133 4.340 -0.012 0.000 0.202 72 Q C 1.872 177.942 176.000 0.118 0.000 0.980 72 Q CA 1.307 57.153 55.803 0.073 0.000 0.840 72 Q CB -0.801 27.966 28.738 0.048 0.000 0.898 72 Q HN 0.463 nan 8.270 nan 0.000 0.424 73 W N 0.519 121.825 121.300 0.011 0.000 2.318 73 W HA -0.218 4.435 4.660 -0.012 0.000 0.313 73 W C 1.783 178.277 176.519 -0.043 0.000 1.221 73 W CA 1.553 58.884 57.345 -0.023 0.000 1.266 73 W CB -0.396 29.045 29.460 -0.031 0.000 1.150 73 W HN 0.079 nan 8.180 nan 0.000 0.496 74 F N -0.314 119.832 119.950 0.327 0.000 2.325 74 F HA -0.002 4.518 4.527 -0.012 0.000 0.299 74 F C 2.628 178.446 175.800 0.030 0.000 1.090 74 F CA 1.725 59.866 58.000 0.236 0.000 1.392 74 F CB -0.828 38.387 39.000 0.358 0.000 1.053 74 F HN -0.226 nan 8.300 nan 0.000 0.521 75 R N 0.319 120.931 120.500 0.188 0.000 2.073 75 R HA -0.127 4.206 4.340 -0.012 0.000 0.234 75 R C 2.026 178.298 176.300 -0.048 0.000 1.134 75 R CA 1.646 57.790 56.100 0.074 0.000 0.952 75 R CB -0.444 29.887 30.300 0.053 0.000 0.850 75 R HN 0.146 nan 8.270 nan 0.000 0.433 76 V N 0.314 120.149 119.914 -0.133 0.000 2.229 76 V HA -0.229 3.883 4.120 -0.012 0.000 0.243 76 V C 2.261 178.139 176.094 -0.360 0.000 1.042 76 V CA 2.133 64.291 62.300 -0.237 0.000 1.000 76 V CB -0.704 30.950 31.823 -0.282 0.000 0.637 76 V HN 0.376 nan 8.190 nan 0.000 0.446 77 S N 0.423 115.783 115.700 -0.566 0.000 2.381 77 S HA -0.265 4.198 4.470 -0.012 0.000 0.230 77 S C 1.930 176.214 174.600 -0.528 0.000 1.052 77 S CA 1.862 59.644 58.200 -0.697 0.000 1.068 77 S CB -0.620 61.945 63.200 -1.059 0.000 0.918 77 S HN 0.324 nan 8.310 nan 0.000 0.448 78 L N 1.608 122.641 121.223 -0.318 0.000 2.043 78 L HA -0.063 4.270 4.340 -0.012 0.000 0.212 78 L C 2.428 179.136 176.870 -0.270 0.000 1.075 78 L CA 1.633 56.346 54.840 -0.212 0.000 0.752 78 L CB -0.897 41.172 42.059 0.018 0.000 0.891 78 L HN 0.232 nan 8.230 nan 0.000 0.432 79 R N -0.752 119.604 120.500 -0.241 0.000 2.070 79 R HA -0.157 4.176 4.340 -0.012 0.000 0.233 79 R C 1.980 178.075 176.300 -0.342 0.000 1.137 79 R CA 1.610 57.576 56.100 -0.223 0.000 0.945 79 R CB -0.193 30.003 30.300 -0.174 0.000 0.845 79 R HN 0.480 nan 8.270 nan 0.000 0.430 80 N N 0.912 119.326 118.700 -0.476 0.000 2.120 80 N HA -0.181 4.551 4.740 -0.012 0.000 0.188 80 N C 1.912 176.778 175.510 -1.074 0.000 1.024 80 N CA 1.039 53.653 53.050 -0.726 0.000 0.852 80 N CB -0.440 37.576 38.487 -0.785 0.000 1.003 80 N HN 0.201 nan 8.380 nan 0.000 0.424 81 L N 0.205 120.867 121.223 -0.934 0.000 2.081 81 L HA -0.177 4.156 4.340 -0.012 0.000 0.212 81 L C 2.180 178.797 176.870 -0.421 0.000 1.080 81 L CA 0.733 55.079 54.840 -0.824 0.000 0.754 81 L CB -0.295 41.077 42.059 -1.146 0.000 0.893 81 L HN 0.129 nan 8.230 nan 0.000 0.433 82 L N -0.320 120.686 121.223 -0.361 0.000 2.046 82 L HA -0.103 4.230 4.340 -0.012 0.000 0.208 82 L C 2.351 179.179 176.870 -0.069 0.000 1.077 82 L CA 2.076 56.815 54.840 -0.168 0.000 0.747 82 L CB -1.030 40.939 42.059 -0.150 0.000 0.896 82 L HN 0.172 nan 8.230 nan 0.000 0.432 83 G N -1.992 106.719 108.800 -0.149 0.000 2.402 83 G HA2 -0.272 3.681 3.960 -0.012 0.000 0.216 83 G HA3 -0.272 3.681 3.960 -0.012 0.000 0.216 83 G C 1.357 176.304 174.900 0.078 0.000 1.162 83 G CA 0.667 45.737 45.100 -0.051 0.000 0.777 83 G HN 0.342 nan 8.290 nan 0.000 0.539 84 Y N 0.293 120.542 120.300 -0.084 0.000 2.114 84 Y HA -0.090 4.453 4.550 -0.012 0.000 0.282 84 Y C 1.922 177.669 175.900 -0.255 0.000 1.165 84 Y CA 0.111 58.096 58.100 -0.191 0.000 1.148 84 Y CB -1.081 37.226 38.460 -0.254 0.000 0.972 84 Y HN 0.307 nan 8.280 nan 0.000 0.504 85 Y N 0.894 121.286 120.300 0.153 0.000 2.596 85 Y HA 0.147 4.690 4.550 -0.012 0.000 0.316 85 Y C 0.421 176.363 175.900 0.070 0.000 1.156 85 Y CA -0.768 57.406 58.100 0.122 0.000 1.300 85 Y CB -1.163 37.404 38.460 0.178 0.000 1.130 85 Y HN 0.140 nan 8.280 nan 0.000 0.518 86 N N 1.331 120.109 118.700 0.131 0.000 2.701 86 N HA -0.268 4.465 4.740 -0.012 0.000 0.257 86 N C -0.336 175.231 175.510 0.095 0.000 0.969 86 N CA 0.864 53.964 53.050 0.084 0.000 0.786 86 N CB -0.788 37.735 38.487 0.060 0.000 0.917 86 N HN 0.614 nan 8.380 nan 0.000 0.541 87 Q N -0.262 119.599 119.800 0.102 0.000 2.312 87 Q HA 0.309 4.642 4.340 -0.012 0.000 0.236 87 Q C 1.181 177.221 176.000 0.066 0.000 0.965 87 Q CA -0.365 55.489 55.803 0.084 0.000 0.894 87 Q CB 0.912 29.669 28.738 0.032 0.000 1.225 87 Q HN 0.400 nan 8.270 nan 0.000 0.478 88 S N 0.527 116.280 115.700 0.088 0.000 2.184 88 S HA 0.549 5.012 4.470 -0.012 0.000 0.159 88 S C -0.061 174.588 174.600 0.082 0.000 1.364 88 S CA -0.254 57.992 58.200 0.076 0.000 2.236 88 S CB -0.056 63.187 63.200 0.072 0.000 0.365 88 S HN 0.741 nan 8.310 nan 0.000 0.359 89 A N -1.295 121.574 122.820 0.081 0.000 2.572 89 A HA 0.685 4.998 4.320 -0.012 0.000 0.295 89 A C 0.472 178.093 177.584 0.063 0.000 1.072 89 A CA -0.283 51.797 52.037 0.072 0.000 0.691 89 A CB 0.550 19.577 19.000 0.044 0.000 1.291 89 A HN 2.179 nan 8.150 nan 0.000 0.404 90 G N 0.138 108.972 108.800 0.057 0.000 2.273 90 G HA2 0.206 4.159 3.960 -0.012 0.000 0.280 90 G HA3 0.206 4.159 3.960 -0.012 0.000 0.280 90 G C 0.719 175.625 174.900 0.011 0.000 1.047 90 G CA 0.951 46.070 45.100 0.031 0.000 0.869 90 G HN 1.986 nan 8.290 nan 0.000 0.502 91 G N -1.463 107.346 108.800 0.015 0.000 2.597 91 G HA2 0.730 4.683 3.960 -0.012 0.000 0.317 91 G HA3 0.730 4.683 3.960 -0.012 0.000 0.317 91 G C -0.388 174.376 174.900 -0.227 0.000 1.230 91 G CA 0.357 45.397 45.100 -0.101 0.000 0.996 91 G HN 0.873 nan 8.290 nan 0.000 0.490 92 S N -0.803 114.656 115.700 -0.401 0.000 2.501 92 S HA 0.665 5.128 4.470 -0.012 0.000 0.301 92 S C -0.972 173.246 174.600 -0.637 0.000 1.096 92 S CA -0.720 57.282 58.200 -0.330 0.000 1.063 92 S CB 0.557 63.656 63.200 -0.168 0.000 1.042 92 S HN 0.533 nan 8.310 nan 0.000 0.494 93 H N 1.161 120.252 119.070 0.036 0.000 2.865 93 H HA 0.475 5.024 4.556 -0.012 0.000 0.372 93 H C -0.872 174.501 175.328 0.076 0.000 1.173 93 H CA -0.541 55.527 56.048 0.034 0.000 1.147 93 H CB 1.929 31.774 29.762 0.138 0.000 1.805 93 H HN 0.468 nan 8.280 nan 0.000 0.553 94 T N 2.506 117.162 114.554 0.170 0.000 2.841 94 T HA 0.334 4.676 4.350 -0.012 0.000 0.285 94 T C -0.685 174.192 174.700 0.295 0.000 0.991 94 T CA -0.627 61.580 62.100 0.178 0.000 0.966 94 T CB 1.280 70.196 68.868 0.080 0.000 0.962 94 T HN 0.222 nan 8.240 nan 0.000 0.438 95 L N 3.761 125.217 121.223 0.389 0.000 2.349 95 L HA 0.611 4.944 4.340 -0.012 0.000 0.278 95 L C -0.801 176.402 176.870 0.555 0.000 0.996 95 L CA -0.160 54.983 54.840 0.505 0.000 0.825 95 L CB 1.631 44.011 42.059 0.536 0.000 1.243 95 L HN 0.636 nan 8.230 nan 0.000 0.412 96 Q N 3.306 123.405 119.800 0.498 0.000 2.399 96 Q HA 0.654 4.987 4.340 -0.012 0.000 0.276 96 Q C -1.503 174.783 176.000 0.477 0.000 1.098 96 Q CA -0.718 55.356 55.803 0.451 0.000 0.827 96 Q CB 2.692 31.606 28.738 0.293 0.000 1.386 96 Q HN 0.674 nan 8.270 nan 0.000 0.443 97 Q N 1.539 121.556 119.800 0.363 0.000 2.345 97 Q HA 0.573 4.906 4.340 -0.012 0.000 0.275 97 Q C -1.840 174.148 176.000 -0.021 0.000 1.063 97 Q CA -0.491 55.330 55.803 0.031 0.000 0.819 97 Q CB 1.920 30.634 28.738 -0.039 0.000 1.356 97 Q HN 0.661 nan 8.270 nan 0.000 0.418 98 M N 1.956 121.442 119.600 -0.190 0.000 2.326 98 M HA 0.525 4.998 4.480 -0.012 0.000 0.306 98 M C -1.120 175.048 176.300 -0.221 0.000 1.054 98 M CA -0.502 54.635 55.300 -0.272 0.000 0.922 98 M CB 2.524 34.950 32.600 -0.291 0.000 1.632 98 M HN 0.554 nan 8.290 nan 0.000 0.436 99 S N 0.641 116.261 115.700 -0.133 0.000 2.632 99 S HA 1.024 5.487 4.470 -0.012 0.000 0.289 99 S C -0.316 174.365 174.600 0.136 0.000 1.115 99 S CA -0.529 57.686 58.200 0.025 0.000 0.889 99 S CB 2.411 65.649 63.200 0.063 0.000 1.116 99 S HN 1.057 nan 8.310 nan 0.000 0.486 100 G N -0.268 108.682 108.800 0.249 0.000 2.362 100 G HA2 0.390 4.343 3.960 -0.012 0.000 0.288 100 G HA3 0.390 4.343 3.960 -0.012 0.000 0.288 100 G C -1.276 173.757 174.900 0.221 0.000 1.305 100 G CA -0.164 45.085 45.100 0.249 0.000 0.910 100 G HN 1.592 nan 8.290 nan 0.000 0.518 101 c N -0.915 117.788 118.600 0.172 0.000 2.888 101 c HA 0.866 5.428 4.570 -0.012 0.000 0.308 101 c C -1.151 173.022 174.090 0.139 0.000 1.213 101 c CA -1.289 55.122 56.329 0.135 0.000 1.461 101 c CB 1.599 44.114 42.510 0.009 0.000 1.934 101 c HN 0.786 nan 8.230 nan 0.000 0.474 102 D N 1.259 121.751 120.400 0.155 0.000 2.198 102 D HA 0.808 5.440 4.640 -0.012 0.000 0.247 102 D C -0.476 175.865 176.300 0.068 0.000 1.010 102 D CA -0.096 53.977 54.000 0.122 0.000 0.880 102 D CB 1.760 42.671 40.800 0.184 0.000 1.209 102 D HN 0.642 nan 8.370 nan 0.000 0.451 103 L N 0.376 121.630 121.223 0.052 0.000 2.371 103 L HA 0.654 4.987 4.340 -0.012 0.000 0.262 103 L C 0.856 177.749 176.870 0.039 0.000 1.006 103 L CA -1.106 53.773 54.840 0.065 0.000 0.818 103 L CB 2.192 44.299 42.059 0.081 0.000 1.354 103 L HN 0.340 nan 8.230 nan 0.000 0.415 104 G N -0.549 108.295 108.800 0.072 0.000 2.547 104 G HA2 0.294 4.246 3.960 -0.012 0.000 0.291 104 G HA3 0.294 4.246 3.960 -0.012 0.000 0.291 104 G C 0.980 175.936 174.900 0.093 0.000 1.211 104 G CA 0.248 45.370 45.100 0.038 0.000 0.950 104 G HN 0.768 nan 8.290 nan 0.000 0.504 105 S N -0.366 115.356 115.700 0.036 0.000 2.423 105 S HA -0.234 4.229 4.470 -0.012 0.000 0.238 105 S C 1.517 176.272 174.600 0.259 0.000 1.028 105 S CA 2.091 60.357 58.200 0.109 0.000 1.000 105 S CB -0.313 62.912 63.200 0.042 0.000 0.797 105 S HN 0.699 nan 8.310 nan 0.000 0.487 106 D N -1.327 119.186 120.400 0.189 0.000 2.349 106 D HA -0.086 4.547 4.640 -0.012 0.000 0.224 106 D C -0.019 176.445 176.300 0.273 0.000 1.029 106 D CA -0.021 54.058 54.000 0.132 0.000 0.879 106 D CB -0.870 39.967 40.800 0.061 0.000 0.906 106 D HN 0.541 nan 8.370 nan 0.000 0.528 107 W N 0.648 121.975 121.300 0.045 0.000 3.160 107 W HA -0.218 4.434 4.660 -0.013 0.000 0.299 107 W C -0.244 176.339 176.519 0.106 0.000 1.141 107 W CA -0.465 56.915 57.345 0.060 0.000 0.612 107 W CB -2.582 26.778 29.460 -0.166 0.000 2.186 107 W HN 0.053 nan 8.180 nan 0.000 1.364 108 R N 0.405 121.060 120.500 0.258 0.000 2.474 108 R HA 0.511 4.843 4.340 -0.012 0.000 0.295 108 R C 0.313 176.688 176.300 0.124 0.000 0.980 108 R CA -1.430 54.774 56.100 0.174 0.000 0.934 108 R CB 1.100 31.462 30.300 0.104 0.000 1.101 108 R HN -0.097 nan 8.270 nan 0.000 0.469 109 L N 2.889 124.167 121.223 0.091 0.000 2.573 109 L HA -0.110 4.222 4.340 -0.012 0.000 0.290 109 L C 0.063 176.949 176.870 0.026 0.000 1.247 109 L CA 1.144 56.010 54.840 0.044 0.000 0.876 109 L CB 0.272 42.337 42.059 0.010 0.000 1.123 109 L HN 0.730 nan 8.230 nan 0.000 0.505 110 L N 3.112 124.344 121.223 0.016 0.000 2.666 110 L HA 0.360 4.693 4.340 -0.012 0.000 0.184 110 L C 0.731 177.580 176.870 -0.034 0.000 1.092 110 L CA -0.246 54.596 54.840 0.003 0.000 0.857 110 L CB 0.168 42.241 42.059 0.023 0.000 1.281 110 L HN 0.534 nan 8.230 nan 0.000 0.489 111 R N -0.443 120.033 120.500 -0.041 0.000 2.771 111 R HA 0.547 4.880 4.340 -0.012 0.000 0.274 111 R C -0.909 175.272 176.300 -0.199 0.000 0.987 111 R CA -0.530 55.461 56.100 -0.182 0.000 0.908 111 R CB 2.141 32.253 30.300 -0.313 0.000 1.213 111 R HN 0.080 nan 8.270 nan 0.000 0.468 112 G N 1.359 109.966 108.800 -0.322 0.000 2.415 112 G HA2 0.562 4.514 3.960 -0.012 0.000 0.327 112 G HA3 0.562 4.514 3.960 -0.012 0.000 0.327 112 G C -1.534 173.148 174.900 -0.364 0.000 1.182 112 G CA -0.156 44.821 45.100 -0.205 0.000 0.924 112 G HN 0.336 nan 8.290 nan 0.000 0.470 113 Y N 0.639 120.936 120.300 -0.005 0.000 2.391 113 Y HA 0.678 5.221 4.550 -0.012 0.000 0.341 113 Y C -0.292 175.591 175.900 -0.029 0.000 0.965 113 Y CA -0.912 57.178 58.100 -0.016 0.000 1.067 113 Y CB 2.747 41.192 38.460 -0.024 0.000 1.199 113 Y HN 0.552 nan 8.280 nan 0.000 0.450 114 L N 4.920 126.215 121.223 0.119 0.000 2.641 114 L HA 0.511 4.844 4.340 -0.012 0.000 0.261 114 L C -1.866 175.052 176.870 0.081 0.000 0.926 114 L CA -0.198 54.642 54.840 -0.001 0.000 0.917 114 L CB 1.693 43.720 42.059 -0.054 0.000 1.361 114 L HN 0.760 nan 8.230 nan 0.000 0.417 115 Q N 3.285 123.036 119.800 -0.081 0.000 2.503 115 Q HA 0.554 4.887 4.340 -0.012 0.000 0.268 115 Q C -1.904 174.029 176.000 -0.112 0.000 0.982 115 Q CA -0.793 55.076 55.803 0.111 0.000 0.907 115 Q CB 1.450 30.295 28.738 0.177 0.000 1.467 115 Q HN 0.402 nan 8.270 nan 0.000 0.394 116 F N 0.635 120.758 119.950 0.288 0.000 2.594 116 F HA 0.955 5.475 4.527 -0.012 0.000 0.335 116 F C -0.076 175.910 175.800 0.311 0.000 1.058 116 F CA -0.675 57.505 58.000 0.300 0.000 0.981 116 F CB 2.310 41.498 39.000 0.313 0.000 1.289 116 F HN 0.829 nan 8.300 nan 0.000 0.490 117 A N 0.823 123.939 122.820 0.494 0.000 2.547 117 A HA 0.630 4.943 4.320 -0.012 0.000 0.297 117 A C -2.489 175.328 177.584 0.388 0.000 1.056 117 A CA -0.539 51.739 52.037 0.400 0.000 0.688 117 A CB 1.054 20.226 19.000 0.288 0.000 1.282 117 A HN 0.646 nan 8.150 nan 0.000 0.400 118 Y N 1.775 122.175 120.300 0.165 0.000 2.331 118 Y HA 0.493 5.036 4.550 -0.012 0.000 0.334 118 Y C 0.328 176.241 175.900 0.021 0.000 0.960 118 Y CA -0.852 57.270 58.100 0.036 0.000 1.130 118 Y CB 1.069 39.454 38.460 -0.125 0.000 1.164 118 Y HN 0.898 nan 8.280 nan 0.000 0.458 119 E N 3.913 123.913 120.200 -0.334 0.000 2.513 119 E HA -0.221 4.122 4.350 -0.012 0.000 0.257 119 E C 1.046 177.585 176.600 -0.102 0.000 1.098 119 E CA 1.129 57.335 56.400 -0.323 0.000 0.752 119 E CB -1.669 27.703 29.700 -0.545 0.000 1.324 119 E HN 1.315 nan 8.360 nan 0.000 0.403 120 G N -0.199 108.602 108.800 0.001 0.000 2.189 120 G HA2 -0.393 3.560 3.960 -0.012 0.000 0.267 120 G HA3 -0.393 3.560 3.960 -0.012 0.000 0.267 120 G C 0.361 175.300 174.900 0.064 0.000 0.975 120 G CA 0.997 46.121 45.100 0.040 0.000 0.644 120 G HN 0.357 nan 8.290 nan 0.000 0.537 121 R N 0.057 120.605 120.500 0.081 0.000 2.787 121 R HA 0.487 4.820 4.340 -0.012 0.000 0.271 121 R C -0.864 175.550 176.300 0.191 0.000 0.993 121 R CA -1.061 55.107 56.100 0.114 0.000 0.993 121 R CB 0.807 31.162 30.300 0.092 0.000 1.155 121 R HN 0.078 nan 8.270 nan 0.000 0.486 122 D N 0.956 121.465 120.400 0.181 0.000 2.455 122 D HA -0.037 4.595 4.640 -0.012 0.000 0.241 122 D C -0.160 176.310 176.300 0.283 0.000 1.138 122 D CA 0.627 54.760 54.000 0.222 0.000 0.877 122 D CB 0.609 41.507 40.800 0.164 0.000 1.187 122 D HN 0.461 nan 8.370 nan 0.000 0.451 123 Y N 2.018 122.442 120.300 0.206 0.000 2.740 123 Y HA 0.406 4.948 4.550 -0.012 0.000 0.257 123 Y C -0.061 175.922 175.900 0.138 0.000 1.064 123 Y CA -0.080 58.135 58.100 0.192 0.000 1.351 123 Y CB 0.713 39.306 38.460 0.222 0.000 1.439 123 Y HN 0.397 nan 8.280 nan 0.000 0.488 124 I N 0.976 121.757 120.570 0.351 0.000 2.692 124 I HA 0.663 4.825 4.170 -0.012 0.000 0.293 124 I C -1.858 174.550 176.117 0.485 0.000 1.200 124 I CA -0.877 60.573 61.300 0.250 0.000 1.036 124 I CB 1.969 39.975 38.000 0.010 0.000 1.258 124 I HN 0.179 nan 8.210 nan 0.000 0.421 125 A N 6.637 129.737 122.820 0.466 0.000 2.422 125 A HA 0.651 4.964 4.320 -0.012 0.000 0.302 125 A C -1.542 176.339 177.584 0.495 0.000 1.041 125 A CA -0.546 51.777 52.037 0.477 0.000 0.708 125 A CB 1.587 20.762 19.000 0.293 0.000 1.257 125 A HN 0.690 nan 8.150 nan 0.000 0.414 126 L N 2.545 124.009 121.223 0.401 0.000 2.455 126 L HA 0.221 4.554 4.340 -0.012 0.000 0.272 126 L C 0.123 176.942 176.870 -0.084 0.000 1.174 126 L CA 0.096 54.872 54.840 -0.107 0.000 0.869 126 L CB 0.023 41.859 42.059 -0.371 0.000 1.130 126 L HN 0.705 nan 8.230 nan 0.000 0.474 127 N N 3.378 121.995 118.700 -0.139 0.000 2.399 127 N HA -0.044 4.689 4.740 -0.012 0.000 0.250 127 N C 0.672 176.094 175.510 -0.146 0.000 1.272 127 N CA -0.039 52.956 53.050 -0.093 0.000 0.928 127 N CB 0.501 38.946 38.487 -0.070 0.000 1.158 127 N HN 0.745 nan 8.380 nan 0.000 0.463 128 E N 0.332 120.455 120.200 -0.129 0.000 2.396 128 E HA -0.223 4.120 4.350 -0.012 0.000 0.200 128 E C 0.223 176.738 176.600 -0.142 0.000 1.023 128 E CA 1.099 57.401 56.400 -0.165 0.000 0.857 128 E CB 0.094 29.711 29.700 -0.138 0.000 0.775 128 E HN 0.521 nan 8.360 nan 0.000 0.525 129 D N 0.093 120.419 120.400 -0.123 0.000 2.347 129 D HA -0.151 4.482 4.640 -0.012 0.000 0.213 129 D C 1.102 177.325 176.300 -0.128 0.000 0.985 129 D CA 0.216 54.151 54.000 -0.107 0.000 0.879 129 D CB -0.305 40.443 40.800 -0.086 0.000 0.919 129 D HN 0.338 nan 8.370 nan 0.000 0.526 130 L N -1.246 119.872 121.223 -0.175 0.000 3.865 130 L HA -0.299 4.034 4.340 -0.012 0.000 0.408 130 L C 0.865 177.611 176.870 -0.208 0.000 1.209 130 L CA 0.779 55.500 54.840 -0.197 0.000 0.940 130 L CB -1.510 40.472 42.059 -0.128 0.000 1.971 130 L HN 0.217 nan 8.230 nan 0.000 0.899 131 K N -1.388 118.870 120.400 -0.236 0.000 2.556 131 K HA 0.151 4.464 4.320 -0.012 0.000 0.201 131 K C 0.869 177.313 176.600 -0.259 0.000 1.423 131 K CA 0.896 57.068 56.287 -0.191 0.000 1.010 131 K CB 0.912 33.354 32.500 -0.096 0.000 1.409 131 K HN 0.439 nan 8.250 nan 0.000 0.538 132 T N -1.490 112.898 114.554 -0.276 0.000 2.949 132 T HA 0.545 4.887 4.350 -0.012 0.000 0.287 132 T C -0.798 173.704 174.700 -0.330 0.000 1.034 132 T CA -0.811 61.164 62.100 -0.210 0.000 1.018 132 T CB 1.183 70.025 68.868 -0.043 0.000 1.135 132 T HN 0.090 nan 8.240 nan 0.000 0.532 133 W N -0.347 121.021 121.300 0.113 0.000 2.736 133 W HA 0.614 5.267 4.660 -0.012 0.000 0.355 133 W C -0.415 176.148 176.519 0.074 0.000 1.102 133 W CA -0.799 56.624 57.345 0.130 0.000 1.164 133 W CB 1.931 31.504 29.460 0.188 0.000 1.422 133 W HN 0.590 nan 8.180 nan 0.000 0.572 134 T N 1.999 116.756 114.554 0.338 0.000 2.906 134 T HA 0.580 4.923 4.350 -0.012 0.000 0.302 134 T C -0.634 174.141 174.700 0.126 0.000 1.002 134 T CA -0.511 61.695 62.100 0.178 0.000 0.988 134 T CB 0.773 69.721 68.868 0.133 0.000 0.972 134 T HN 0.496 nan 8.240 nan 0.000 0.447 135 A N 2.274 125.113 122.820 0.031 0.000 2.276 135 A HA 0.739 5.051 4.320 -0.012 0.000 0.300 135 A C 1.457 178.992 177.584 -0.081 0.000 1.235 135 A CA -0.371 51.608 52.037 -0.097 0.000 0.867 135 A CB 0.316 19.205 19.000 -0.185 0.000 1.137 135 A HN 0.987 nan 8.150 nan 0.000 0.527 136 A N 2.672 125.443 122.820 -0.083 0.000 1.902 136 A HA 0.107 4.419 4.320 -0.012 0.000 0.217 136 A C 0.823 178.388 177.584 -0.032 0.000 1.181 136 A CA 2.054 54.080 52.037 -0.018 0.000 0.623 136 A CB -0.474 18.550 19.000 0.041 0.000 0.818 136 A HN 0.937 nan 8.150 nan 0.000 0.443 137 D N -5.064 115.280 120.400 -0.093 0.000 2.732 137 D HA 0.411 5.044 4.640 -0.012 0.000 0.292 137 D C 0.544 176.759 176.300 -0.142 0.000 1.135 137 D CA -0.419 53.543 54.000 -0.063 0.000 1.071 137 D CB 0.120 40.943 40.800 0.038 0.000 1.457 137 D HN -0.102 nan 8.370 nan 0.000 0.547 138 M N 0.683 120.210 119.600 -0.121 0.000 2.082 138 M HA -0.094 4.378 4.480 -0.012 0.000 0.258 138 M C 1.897 178.033 176.300 -0.272 0.000 1.071 138 M CA 2.761 57.960 55.300 -0.169 0.000 1.103 138 M CB -0.881 31.635 32.600 -0.140 0.000 1.307 138 M HN 0.608 nan 8.290 nan 0.000 0.409 139 A N -0.105 122.513 122.820 -0.338 0.000 1.859 139 A HA -0.154 4.158 4.320 -0.012 0.000 0.218 139 A C 2.418 179.716 177.584 -0.477 0.000 1.209 139 A CA 2.988 54.743 52.037 -0.469 0.000 0.639 139 A CB -1.806 16.803 19.000 -0.652 0.000 0.835 139 A HN 0.761 nan 8.150 nan 0.000 0.450 140 A N -1.473 120.985 122.820 -0.603 0.000 2.054 140 A HA -0.295 4.017 4.320 -0.012 0.000 0.223 140 A C 2.042 179.298 177.584 -0.546 0.000 1.169 140 A CA 2.071 53.526 52.037 -0.971 0.000 0.655 140 A CB -0.568 17.808 19.000 -1.040 0.000 0.812 140 A HN 0.610 nan 8.150 nan 0.000 0.462 141 Q N -0.308 119.259 119.800 -0.388 0.000 2.050 141 Q HA -0.136 4.197 4.340 -0.012 0.000 0.202 141 Q C 2.178 177.999 176.000 -0.298 0.000 0.980 141 Q CA 1.604 57.242 55.803 -0.276 0.000 0.840 141 Q CB -0.514 28.101 28.738 -0.205 0.000 0.898 141 Q HN 0.827 nan 8.270 nan 0.000 0.424 142 I N 0.540 120.881 120.570 -0.382 0.000 2.208 142 I HA -0.277 3.886 4.170 -0.012 0.000 0.245 142 I C 2.136 178.023 176.117 -0.382 0.000 1.097 142 I CA 1.471 62.531 61.300 -0.399 0.000 1.363 142 I CB -0.648 36.984 38.000 -0.613 0.000 1.051 142 I HN 0.150 nan 8.210 nan 0.000 0.413 143 T N 0.169 114.444 114.554 -0.466 0.000 2.788 143 T HA -0.193 4.150 4.350 -0.012 0.000 0.268 143 T C 2.023 176.329 174.700 -0.657 0.000 1.044 143 T CA 1.255 63.008 62.100 -0.578 0.000 1.139 143 T CB -0.267 68.227 68.868 -0.623 0.000 0.867 143 T HN 0.311 nan 8.240 nan 0.000 0.454 144 R N 0.676 120.900 120.500 -0.461 0.000 2.066 144 R HA 0.030 4.363 4.340 -0.012 0.000 0.232 144 R C 2.646 178.901 176.300 -0.074 0.000 1.131 144 R CA 1.151 57.090 56.100 -0.267 0.000 0.955 144 R CB -0.107 30.122 30.300 -0.119 0.000 0.851 144 R HN 0.202 nan 8.270 nan 0.000 0.432 145 R N 0.726 121.170 120.500 -0.094 0.000 2.096 145 R HA -0.207 4.125 4.340 -0.012 0.000 0.240 145 R C 2.296 178.609 176.300 0.022 0.000 1.139 145 R CA 2.259 58.341 56.100 -0.030 0.000 0.952 145 R CB -0.147 30.106 30.300 -0.078 0.000 0.854 145 R HN 0.107 nan 8.270 nan 0.000 0.436 146 K N -0.897 119.502 120.400 -0.001 0.000 2.103 146 K HA -0.157 4.156 4.320 -0.012 0.000 0.204 146 K C 1.585 178.337 176.600 0.253 0.000 1.052 146 K CA 1.302 57.645 56.287 0.094 0.000 0.945 146 K CB -0.086 32.457 32.500 0.072 0.000 0.722 146 K HN 0.210 nan 8.250 nan 0.000 0.443 147 W N 2.037 123.273 121.300 -0.106 0.000 2.519 147 W HA 0.011 4.664 4.660 -0.012 0.000 0.266 147 W C 1.596 178.181 176.519 0.111 0.000 1.253 147 W CA 0.552 57.834 57.345 -0.106 0.000 1.274 147 W CB -0.116 29.015 29.460 -0.549 0.000 1.114 147 W HN 0.253 nan 8.180 nan 0.000 0.596 148 E N -0.688 119.710 120.200 0.330 0.000 2.122 148 E HA -0.171 4.172 4.350 -0.012 0.000 0.190 148 E C 2.040 178.766 176.600 0.210 0.000 0.977 148 E CA 0.585 57.179 56.400 0.323 0.000 0.820 148 E CB -0.306 29.547 29.700 0.255 0.000 0.770 148 E HN 0.159 nan 8.360 nan 0.000 0.462 149 Q N 0.979 120.875 119.800 0.161 0.000 2.079 149 Q HA -0.143 4.190 4.340 -0.012 0.000 0.200 149 Q C 2.251 178.315 176.000 0.106 0.000 0.974 149 Q CA 1.930 57.800 55.803 0.110 0.000 0.840 149 Q CB -0.007 28.781 28.738 0.083 0.000 0.898 149 Q HN 0.263 nan 8.270 nan 0.000 0.430 150 S N -1.332 114.443 115.700 0.124 0.000 2.489 150 S HA 0.067 4.530 4.470 -0.012 0.000 0.228 150 S C 1.336 175.993 174.600 0.094 0.000 0.995 150 S CA 0.899 59.152 58.200 0.087 0.000 0.934 150 S CB -0.187 63.053 63.200 0.067 0.000 0.771 150 S HN 0.592 nan 8.310 nan 0.000 0.522 151 G N 1.074 109.968 108.800 0.157 0.000 2.221 151 G HA2 -0.172 3.780 3.960 -0.012 0.000 0.265 151 G HA3 -0.172 3.780 3.960 -0.012 0.000 0.265 151 G C 0.886 175.890 174.900 0.174 0.000 1.041 151 G CA 0.321 45.523 45.100 0.169 0.000 0.807 151 G HN 1.130 nan 8.290 nan 0.000 0.502 152 A N 0.075 123.018 122.820 0.205 0.000 1.892 152 A HA 0.182 4.495 4.320 -0.012 0.000 0.218 152 A C 2.944 180.688 177.584 0.267 0.000 1.188 152 A CA 2.908 55.035 52.037 0.150 0.000 0.631 152 A CB -0.985 17.992 19.000 -0.039 0.000 0.822 152 A HN 2.038 nan 8.150 nan 0.000 0.447 153 A N -0.134 122.995 122.820 0.516 0.000 1.940 153 A HA -0.304 4.009 4.320 -0.012 0.000 0.221 153 A C 1.877 179.513 177.584 0.087 0.000 1.190 153 A CA 2.059 54.237 52.037 0.235 0.000 0.647 153 A CB -0.734 18.207 19.000 -0.099 0.000 0.821 153 A HN 0.709 nan 8.150 nan 0.000 0.457 154 E N -1.486 118.764 120.200 0.084 0.000 2.110 154 E HA -0.238 4.105 4.350 -0.012 0.000 0.193 154 E C 1.999 178.636 176.600 0.063 0.000 0.988 154 E CA 1.188 57.619 56.400 0.051 0.000 0.804 154 E CB -0.439 29.292 29.700 0.051 0.000 0.745 154 E HN 0.998 nan 8.360 nan 0.000 0.458 155 H N -0.196 118.834 119.070 -0.066 0.000 2.326 155 H HA -0.147 4.402 4.556 -0.012 0.000 0.301 155 H C 1.650 176.917 175.328 -0.102 0.000 1.081 155 H CA 1.336 57.291 56.048 -0.155 0.000 1.334 155 H CB -0.181 29.386 29.762 -0.326 0.000 1.385 155 H HN 0.152 nan 8.280 nan 0.000 0.504 156 Y N 1.591 121.630 120.300 -0.434 0.000 2.200 156 Y HA -0.141 4.402 4.550 -0.012 0.000 0.290 156 Y C 2.972 178.841 175.900 -0.052 0.000 1.137 156 Y CA 1.485 59.385 58.100 -0.335 0.000 1.163 156 Y CB -0.445 37.860 38.460 -0.257 0.000 0.988 156 Y HN 0.213 nan 8.280 nan 0.000 0.518 157 K N 0.626 121.081 120.400 0.091 0.000 2.089 157 K HA -0.264 4.049 4.320 -0.012 0.000 0.210 157 K C 2.214 178.841 176.600 0.045 0.000 1.048 157 K CA 1.519 57.827 56.287 0.035 0.000 0.926 157 K CB -0.365 32.130 32.500 -0.008 0.000 0.714 157 K HN 0.276 nan 8.250 nan 0.000 0.448 158 A N 0.511 123.372 122.820 0.068 0.000 1.877 158 A HA -0.192 4.121 4.320 -0.012 0.000 0.216 158 A C 2.094 179.733 177.584 0.091 0.000 1.186 158 A CA 1.509 53.587 52.037 0.069 0.000 0.620 158 A CB -0.993 18.057 19.000 0.083 0.000 0.822 158 A HN 0.627 nan 8.150 nan 0.000 0.443 159 Y N 0.894 121.212 120.300 0.029 0.000 2.097 159 Y HA -0.205 4.337 4.550 -0.012 0.000 0.282 159 Y C 1.944 177.864 175.900 0.034 0.000 1.152 159 Y CA 2.011 60.134 58.100 0.037 0.000 1.136 159 Y CB -0.499 37.986 38.460 0.042 0.000 0.975 159 Y HN 0.204 nan 8.280 nan 0.000 0.498 160 L N 0.073 121.282 121.223 -0.022 0.000 2.081 160 L HA -0.232 4.101 4.340 -0.012 0.000 0.212 160 L C 2.129 178.898 176.870 -0.168 0.000 1.080 160 L CA 2.019 56.778 54.840 -0.134 0.000 0.754 160 L CB -0.571 41.506 42.059 0.029 0.000 0.893 160 L HN 0.349 nan 8.230 nan 0.000 0.433 161 E N -0.749 119.389 120.200 -0.103 0.000 2.340 161 E HA 0.025 4.368 4.350 -0.012 0.000 0.194 161 E C 1.896 178.440 176.600 -0.092 0.000 0.996 161 E CA 0.486 56.836 56.400 -0.084 0.000 0.869 161 E CB 0.247 29.920 29.700 -0.045 0.000 0.835 161 E HN 0.514 nan 8.360 nan 0.000 0.493 162 G N 1.304 110.044 108.800 -0.101 0.000 2.598 162 G HA2 -0.103 3.850 3.960 -0.012 0.000 0.225 162 G HA3 -0.103 3.850 3.960 -0.012 0.000 0.225 162 G C 1.145 175.979 174.900 -0.110 0.000 1.631 162 G CA -0.090 44.963 45.100 -0.078 0.000 0.821 162 G HN 0.010 nan 8.290 nan 0.000 0.610 163 E N -0.358 119.802 120.200 -0.067 0.000 2.118 163 E HA -0.153 4.190 4.350 -0.012 0.000 0.195 163 E C 2.375 178.928 176.600 -0.079 0.000 0.992 163 E CA 1.011 57.436 56.400 0.042 0.000 0.804 163 E CB -0.260 29.557 29.700 0.194 0.000 0.741 163 E HN 0.337 nan 8.360 nan 0.000 0.458 164 c N 0.364 118.682 118.600 -0.470 0.000 2.436 164 c HA -0.127 4.436 4.570 -0.012 0.000 0.277 164 c C 2.666 176.621 174.090 -0.226 0.000 1.241 164 c CA 0.775 56.839 56.329 -0.441 0.000 1.721 164 c CB -0.750 41.388 42.510 -0.619 0.000 2.043 164 c HN 0.231 nan 8.230 nan 0.000 0.472 165 V N 0.743 120.496 119.914 -0.268 0.000 2.261 165 V HA -0.157 3.956 4.120 -0.012 0.000 0.246 165 V C 2.559 178.249 176.094 -0.672 0.000 1.047 165 V CA 2.391 64.472 62.300 -0.365 0.000 1.015 165 V CB -0.952 30.714 31.823 -0.261 0.000 0.642 165 V HN 0.459 nan 8.190 nan 0.000 0.446 166 E N -0.582 119.331 120.200 -0.479 0.000 2.049 166 E HA -0.246 4.097 4.350 -0.012 0.000 0.198 166 E C 1.834 178.154 176.600 -0.467 0.000 1.007 166 E CA 1.876 57.992 56.400 -0.473 0.000 0.809 166 E CB -0.460 29.070 29.700 -0.283 0.000 0.749 166 E HN 0.736 nan 8.360 nan 0.000 0.450 167 W N -0.159 120.917 121.300 -0.374 0.000 2.465 167 W HA -0.048 4.604 4.660 -0.012 0.000 0.268 167 W C 1.948 178.016 176.519 -0.752 0.000 1.242 167 W CA 0.296 57.330 57.345 -0.518 0.000 1.248 167 W CB -0.223 29.016 29.460 -0.368 0.000 1.118 167 W HN 0.144 nan 8.180 nan 0.000 0.587 168 L N -0.469 120.580 121.223 -0.289 0.000 2.109 168 L HA -0.115 4.218 4.340 -0.012 0.000 0.207 168 L C 2.105 178.772 176.870 -0.338 0.000 1.086 168 L CA 2.091 56.785 54.840 -0.244 0.000 0.760 168 L CB -1.237 40.707 42.059 -0.191 0.000 0.910 168 L HN 0.123 nan 8.230 nan 0.000 0.437 169 H N -0.900 117.941 119.070 -0.383 0.000 2.352 169 H HA -0.197 4.351 4.556 -0.012 0.000 0.299 169 H C 2.329 177.531 175.328 -0.210 0.000 1.097 169 H CA 1.358 57.182 56.048 -0.373 0.000 1.311 169 H CB 0.068 29.850 29.762 0.032 0.000 1.377 169 H HN 0.323 nan 8.280 nan 0.000 0.504 170 R N 0.499 120.918 120.500 -0.136 0.000 2.070 170 R HA -0.181 4.152 4.340 -0.012 0.000 0.232 170 R C 1.833 178.119 176.300 -0.024 0.000 1.138 170 R CA 1.652 57.674 56.100 -0.129 0.000 0.936 170 R CB -0.282 29.823 30.300 -0.324 0.000 0.839 170 R HN 0.266 nan 8.270 nan 0.000 0.429 171 Y N 1.099 121.391 120.300 -0.012 0.000 2.193 171 Y HA -0.220 4.322 4.550 -0.012 0.000 0.285 171 Y C 2.192 177.800 175.900 -0.486 0.000 1.166 171 Y CA 1.010 59.025 58.100 -0.142 0.000 1.181 171 Y CB -0.743 37.627 38.460 -0.149 0.000 0.976 171 Y HN 0.112 nan 8.280 nan 0.000 0.520 172 L N -0.579 120.474 121.223 -0.284 0.000 2.093 172 L HA -0.187 4.145 4.340 -0.012 0.000 0.208 172 L C 2.430 179.231 176.870 -0.115 0.000 1.085 172 L CA 1.138 55.756 54.840 -0.370 0.000 0.755 172 L CB -0.401 41.239 42.059 -0.700 0.000 0.904 172 L HN 0.051 nan 8.230 nan 0.000 0.435 173 K N 0.326 120.748 120.400 0.037 0.000 2.057 173 K HA -0.091 4.222 4.320 -0.012 0.000 0.206 173 K C 1.718 178.334 176.600 0.027 0.000 1.050 173 K CA 1.408 57.759 56.287 0.106 0.000 0.935 173 K CB -0.506 32.070 32.500 0.126 0.000 0.715 173 K HN 0.513 nan 8.250 nan 0.000 0.439 174 N N -0.317 118.393 118.700 0.017 0.000 2.207 174 N HA -0.078 4.655 4.740 -0.012 0.000 0.182 174 N C 1.587 177.073 175.510 -0.039 0.000 1.020 174 N CA 0.815 53.916 53.050 0.084 0.000 0.858 174 N CB -0.043 38.613 38.487 0.282 0.000 0.991 174 N HN 0.153 nan 8.380 nan 0.000 0.427 175 G N 0.255 108.770 108.800 -0.475 0.000 3.262 175 G HA2 -0.083 3.870 3.960 -0.012 0.000 0.228 175 G HA3 -0.083 3.870 3.960 -0.012 0.000 0.228 175 G C 0.914 175.586 174.900 -0.380 0.000 1.197 175 G CA -0.215 44.362 45.100 -0.871 0.000 0.819 175 G HN 0.142 nan 8.290 nan 0.000 0.531 176 N N 1.980 120.574 118.700 -0.177 0.000 2.100 176 N HA -0.304 4.428 4.740 -0.012 0.000 0.199 176 N C 2.451 177.944 175.510 -0.028 0.000 1.017 176 N CA 2.516 55.528 53.050 -0.063 0.000 0.890 176 N CB -0.279 38.206 38.487 -0.004 0.000 1.080 176 N HN 0.266 nan 8.380 nan 0.000 0.525 177 A N -1.585 121.236 122.820 0.002 0.000 1.972 177 A HA -0.129 4.184 4.320 -0.012 0.000 0.219 177 A C 2.285 179.898 177.584 0.048 0.000 1.169 177 A CA 2.261 54.320 52.037 0.037 0.000 0.635 177 A CB -0.967 18.066 19.000 0.055 0.000 0.810 177 A HN 0.521 nan 8.150 nan 0.000 0.446 178 T N 0.240 114.814 114.554 0.033 0.000 2.755 178 T HA 0.054 4.397 4.350 -0.012 0.000 0.251 178 T C 1.888 176.626 174.700 0.065 0.000 1.044 178 T CA 1.267 63.405 62.100 0.062 0.000 1.154 178 T CB -0.438 68.528 68.868 0.163 0.000 0.866 178 T HN 0.352 nan 8.240 nan 0.000 0.416 179 L N 0.898 122.127 121.223 0.010 0.000 1.961 179 L HA 0.058 4.391 4.340 -0.012 0.000 0.210 179 L C 2.058 179.043 176.870 0.191 0.000 1.072 179 L CA 1.248 56.148 54.840 0.100 0.000 0.749 179 L CB -0.879 41.112 42.059 -0.114 0.000 0.889 179 L HN 0.175 nan 8.230 nan 0.000 0.432 180 L N 0.854 122.126 121.223 0.083 0.000 2.762 180 L HA 0.015 4.348 4.340 -0.012 0.000 0.250 180 L C 1.063 178.028 176.870 0.158 0.000 1.160 180 L CA -0.128 54.785 54.840 0.122 0.000 0.951 180 L CB -1.040 41.064 42.059 0.074 0.000 1.148 180 L HN 0.343 nan 8.230 nan 0.000 0.424 181 R N -0.082 120.546 120.500 0.213 0.000 2.596 181 R HA 0.645 4.977 4.340 -0.012 0.000 0.267 181 R C -0.425 176.066 176.300 0.318 0.000 1.026 181 R CA -0.404 55.828 56.100 0.220 0.000 1.087 181 R CB 1.159 31.572 30.300 0.188 0.000 1.132 181 R HN 0.004 nan 8.270 nan 0.000 0.531 182 T N -1.260 113.459 114.554 0.275 0.000 2.993 182 T HA 0.345 4.688 4.350 -0.012 0.000 0.312 182 T C -1.349 173.536 174.700 0.307 0.000 1.115 182 T CA -1.089 61.199 62.100 0.313 0.000 1.027 182 T CB 1.741 70.730 68.868 0.202 0.000 1.116 182 T HN 0.570 nan 8.240 nan 0.000 0.464 183 D N 2.255 122.891 120.400 0.393 0.000 2.425 183 D HA 0.392 5.025 4.640 -0.012 0.000 0.240 183 D C -0.124 176.359 176.300 0.306 0.000 1.080 183 D CA -0.384 53.803 54.000 0.311 0.000 0.836 183 D CB 2.086 43.066 40.800 0.299 0.000 1.125 183 D HN 0.512 nan 8.370 nan 0.000 0.525 184 S N 2.399 118.235 115.700 0.227 0.000 2.568 184 S HA 0.195 4.657 4.470 -0.012 0.000 0.282 184 S C -2.105 172.569 174.600 0.122 0.000 1.338 184 S CA -0.675 57.632 58.200 0.178 0.000 1.045 184 S CB 0.668 63.947 63.200 0.131 0.000 0.873 184 S HN 0.294 nan 8.310 nan 0.000 0.516 185 P HA 0.310 nan 4.420 nan 0.000 0.276 185 P C -0.791 176.583 177.300 0.123 0.000 1.252 185 P CA -0.501 62.657 63.100 0.096 0.000 0.802 185 P CB 0.495 32.076 31.700 -0.199 0.000 1.035 186 K N 1.061 121.576 120.400 0.191 0.000 2.559 186 K HA 0.654 4.966 4.320 -0.012 0.000 0.249 186 K C -0.787 175.934 176.600 0.203 0.000 0.958 186 K CA -0.416 55.969 56.287 0.164 0.000 0.901 186 K CB 1.697 34.292 32.500 0.157 0.000 1.124 186 K HN 0.478 nan 8.250 nan 0.000 0.437 187 A N 3.191 126.102 122.820 0.152 0.000 2.294 187 A HA 0.770 5.083 4.320 -0.012 0.000 0.330 187 A C -0.504 177.215 177.584 0.225 0.000 1.133 187 A CA -0.396 51.729 52.037 0.146 0.000 0.836 187 A CB 0.697 19.724 19.000 0.045 0.000 1.190 187 A HN 0.899 nan 8.150 nan 0.000 0.492 188 H N -1.612 117.590 119.070 0.220 0.000 3.037 188 H HA 0.589 5.141 4.556 -0.006 0.000 0.336 188 H C -2.238 173.282 175.328 0.320 0.000 1.323 188 H CA -0.721 55.460 56.048 0.222 0.000 1.159 188 H CB 0.575 30.447 29.762 0.183 0.000 1.882 188 H HN 0.479 nan 8.280 nan 0.000 0.535 189 V N 1.819 122.006 119.914 0.455 0.000 2.667 189 V HA 0.498 4.611 4.120 -0.012 0.000 0.308 189 V C 0.374 176.821 176.094 0.589 0.000 1.048 189 V CA -0.179 62.406 62.300 0.474 0.000 0.928 189 V CB 1.706 33.817 31.823 0.480 0.000 1.004 189 V HN 1.009 nan 8.190 nan 0.000 0.444 190 T N -0.117 114.739 114.554 0.503 0.000 2.893 190 T HA 0.555 4.898 4.350 -0.012 0.000 0.291 190 T C -0.890 173.944 174.700 0.224 0.000 1.028 190 T CA -0.625 61.744 62.100 0.447 0.000 0.995 190 T CB 1.825 71.005 68.868 0.520 0.000 1.051 190 T HN 0.752 nan 8.240 nan 0.000 0.470 191 H N 1.010 120.084 119.070 0.007 0.000 2.529 191 H HA 0.610 5.158 4.556 -0.012 0.000 0.348 191 H C -1.320 173.847 175.328 -0.269 0.000 1.152 191 H CA -0.309 55.528 56.048 -0.351 0.000 1.202 191 H CB 1.569 30.800 29.762 -0.884 0.000 1.562 191 H HN 0.910 nan 8.280 nan 0.000 0.515 192 H N 2.068 120.748 119.070 -0.650 0.000 3.112 192 H HA 0.245 4.794 4.556 -0.011 0.000 0.347 192 H C -2.683 172.414 175.328 -0.385 0.000 1.188 192 H CA -1.239 54.650 56.048 -0.265 0.000 1.240 192 H CB 2.256 31.892 29.762 -0.211 0.000 1.920 192 H HN 0.448 nan 8.280 nan 0.000 0.535 193 P HA 0.225 nan 4.420 nan 0.000 0.286 193 P C 0.044 177.308 177.300 -0.060 0.000 1.269 193 P CA -0.334 62.747 63.100 -0.031 0.000 0.787 193 P CB 2.336 34.059 31.700 0.039 0.000 0.920 194 R N 2.139 122.576 120.500 -0.105 0.000 2.098 194 R HA 0.160 4.493 4.340 -0.012 0.000 0.203 194 R C 0.785 177.045 176.300 -0.066 0.000 1.166 194 R CA 0.642 56.685 56.100 -0.096 0.000 1.090 194 R CB 0.224 30.441 30.300 -0.139 0.000 0.992 194 R HN 0.421 nan 8.270 nan 0.000 0.477 195 S N -0.333 115.326 115.700 -0.068 0.000 2.816 195 S HA 0.310 4.773 4.470 -0.012 0.000 0.253 195 S C 0.826 175.405 174.600 -0.035 0.000 1.055 195 S CA -0.629 57.542 58.200 -0.047 0.000 1.032 195 S CB 1.032 64.202 63.200 -0.050 0.000 1.270 195 S HN 0.143 nan 8.310 nan 0.000 0.587 196 K N 0.410 120.793 120.400 -0.027 0.000 2.078 196 K HA 0.138 4.450 4.320 -0.012 0.000 0.203 196 K C 1.481 178.071 176.600 -0.017 0.000 1.043 196 K CA 0.829 57.106 56.287 -0.017 0.000 0.960 196 K CB -0.354 32.139 32.500 -0.012 0.000 0.761 196 K HN 0.600 nan 8.250 nan 0.000 0.448 197 G N 1.078 109.865 108.800 -0.022 0.000 3.393 197 G HA2 0.076 4.029 3.960 -0.012 0.000 0.255 197 G HA3 0.076 4.029 3.960 -0.012 0.000 0.255 197 G C -0.289 174.589 174.900 -0.038 0.000 1.097 197 G CA -0.157 44.931 45.100 -0.019 0.000 0.780 197 G HN 0.137 nan 8.290 nan 0.000 0.540 198 E N -0.825 119.339 120.200 -0.060 0.000 2.281 198 E HA 0.683 5.026 4.350 -0.012 0.000 0.262 198 E C -1.311 175.203 176.600 -0.143 0.000 0.933 198 E CA -0.804 55.532 56.400 -0.105 0.000 0.809 198 E CB 3.148 32.781 29.700 -0.111 0.000 1.242 198 E HN -0.072 nan 8.360 nan 0.000 0.418 199 V N 0.933 120.706 119.914 -0.235 0.000 2.888 199 V HA 0.283 4.396 4.120 -0.012 0.000 0.309 199 V C -0.774 175.040 176.094 -0.468 0.000 1.114 199 V CA -0.751 61.330 62.300 -0.366 0.000 0.940 199 V CB 2.500 34.077 31.823 -0.410 0.000 1.021 199 V HN 0.698 nan 8.190 nan 0.000 0.426 200 T N 5.442 119.697 114.554 -0.499 0.000 2.744 200 T HA 0.591 4.934 4.350 -0.012 0.000 0.291 200 T C -0.647 173.737 174.700 -0.526 0.000 0.957 200 T CA -0.168 61.661 62.100 -0.453 0.000 1.002 200 T CB 0.789 69.452 68.868 -0.340 0.000 0.919 200 T HN 0.242 nan 8.240 nan 0.000 0.468 201 L N 3.790 124.695 121.223 -0.530 0.000 2.305 201 L HA 0.533 4.866 4.340 -0.012 0.000 0.284 201 L C 0.135 176.903 176.870 -0.170 0.000 1.013 201 L CA -0.389 54.198 54.840 -0.422 0.000 0.819 201 L CB 1.348 43.015 42.059 -0.654 0.000 1.227 201 L HN 0.490 nan 8.230 nan 0.000 0.417 202 R N 3.481 123.990 120.500 0.016 0.000 2.310 202 R HA 0.439 4.772 4.340 -0.012 0.000 0.324 202 R C -1.153 175.242 176.300 0.159 0.000 0.955 202 R CA -0.427 55.673 56.100 -0.001 0.000 0.830 202 R CB 1.021 31.086 30.300 -0.391 0.000 1.154 202 R HN 0.723 nan 8.270 nan 0.000 0.458 203 c N 6.818 125.561 118.600 0.239 0.000 2.303 203 c HA 0.476 5.039 4.570 -0.012 0.000 0.341 203 c C -0.728 173.303 174.090 -0.099 0.000 1.244 203 c CA -0.662 55.684 56.329 0.027 0.000 1.765 203 c CB -0.870 41.472 42.510 -0.280 0.000 2.379 203 c HN 0.897 nan 8.230 nan 0.000 0.530 204 W N 4.463 125.678 121.300 -0.141 0.000 2.496 204 W HA 0.607 5.262 4.660 -0.008 0.000 0.327 204 W C 0.028 176.500 176.519 -0.080 0.000 1.086 204 W CA -0.390 56.854 57.345 -0.168 0.000 1.222 204 W CB 1.537 30.568 29.460 -0.715 0.000 1.304 204 W HN 0.914 nan 8.180 nan 0.000 0.547 205 A N 4.599 127.669 122.820 0.417 0.000 2.353 205 A HA 0.869 5.182 4.320 -0.012 0.000 0.299 205 A C -1.451 176.534 177.584 0.668 0.000 1.089 205 A CA -0.564 51.705 52.037 0.388 0.000 0.736 205 A CB 0.688 19.779 19.000 0.152 0.000 1.195 205 A HN 0.669 nan 8.150 nan 0.000 0.447 206 L N 1.038 122.572 121.223 0.518 0.000 2.350 206 L HA 0.765 5.098 4.340 -0.012 0.000 0.260 206 L C 1.052 178.056 176.870 0.222 0.000 1.015 206 L CA -0.543 54.493 54.840 0.328 0.000 0.821 206 L CB 1.979 44.167 42.059 0.216 0.000 1.370 206 L HN 1.253 nan 8.230 nan 0.000 0.416 207 G N 1.723 110.503 108.800 -0.032 0.000 2.372 207 G HA2 -0.275 3.677 3.960 -0.012 0.000 0.297 207 G HA3 -0.275 3.677 3.960 -0.012 0.000 0.297 207 G C -0.617 174.325 174.900 0.070 0.000 1.005 207 G CA 0.595 45.671 45.100 -0.039 0.000 1.173 207 G HN 0.510 nan 8.290 nan 0.000 0.511 208 F N -1.451 118.566 119.950 0.113 0.000 2.561 208 F HA 0.867 5.386 4.527 -0.014 0.000 0.321 208 F C -0.553 175.458 175.800 0.351 0.000 1.065 208 F CA -3.043 55.000 58.000 0.072 0.000 0.934 208 F CB 1.477 40.295 39.000 -0.302 0.000 1.215 208 F HN 0.148 nan 8.300 nan 0.000 0.471 209 Y N 3.273 123.870 120.300 0.494 0.000 2.479 209 Y HA 0.562 5.104 4.550 -0.013 0.000 0.338 209 Y C -2.881 173.351 175.900 0.554 0.000 1.055 209 Y CA -2.629 55.786 58.100 0.524 0.000 1.023 209 Y CB 2.595 41.269 38.460 0.356 0.000 1.287 209 Y HN 0.516 nan 8.280 nan 0.000 0.447 210 P HA 0.131 nan 4.420 nan 0.000 0.275 210 P C -0.064 177.239 177.300 0.005 0.000 1.270 210 P CA 0.587 63.260 63.100 -0.711 0.000 0.791 210 P CB 0.897 32.248 31.700 -0.582 0.000 1.089 211 A N -0.259 122.346 122.820 -0.359 0.000 1.877 211 A HA -0.148 4.165 4.320 -0.012 0.000 0.216 211 A C 0.836 178.439 177.584 0.032 0.000 1.186 211 A CA 1.356 53.119 52.037 -0.457 0.000 0.620 211 A CB -1.704 16.651 19.000 -1.076 0.000 0.822 211 A HN 0.553 nan 8.150 nan 0.000 0.443 212 D N -0.710 119.650 120.400 -0.067 0.000 2.658 212 D HA 0.278 4.911 4.640 -0.012 0.000 0.230 212 D C -0.409 175.936 176.300 0.075 0.000 1.118 212 D CA 1.200 55.180 54.000 -0.033 0.000 0.848 212 D CB 0.130 40.867 40.800 -0.104 0.000 1.160 212 D HN 0.337 nan 8.370 nan 0.000 0.497 213 I N 1.121 121.702 120.570 0.018 0.000 2.947 213 I HA 0.229 4.392 4.170 -0.012 0.000 0.301 213 I C -1.306 174.789 176.117 -0.037 0.000 1.453 213 I CA -0.412 60.880 61.300 -0.015 0.000 0.984 213 I CB 2.121 39.933 38.000 -0.314 0.000 1.333 213 I HN 0.177 nan 8.210 nan 0.000 0.475 214 T N 6.146 120.704 114.554 0.006 0.000 2.847 214 T HA 0.563 4.906 4.350 -0.012 0.000 0.291 214 T C -0.861 173.897 174.700 0.097 0.000 0.998 214 T CA -0.370 61.756 62.100 0.043 0.000 0.967 214 T CB 1.056 69.936 68.868 0.021 0.000 0.954 214 T HN 0.247 nan 8.240 nan 0.000 0.441 215 L N 3.903 125.135 121.223 0.016 0.000 2.313 215 L HA 0.738 5.071 4.340 -0.012 0.000 0.283 215 L C 0.419 177.290 176.870 0.001 0.000 1.013 215 L CA -0.729 54.096 54.840 -0.024 0.000 0.816 215 L CB 1.795 43.813 42.059 -0.068 0.000 1.236 215 L HN 0.745 nan 8.230 nan 0.000 0.419 216 T N -1.751 112.794 114.554 -0.016 0.000 2.909 216 T HA 0.568 4.910 4.350 -0.012 0.000 0.299 216 T C -1.239 173.434 174.700 -0.044 0.000 1.073 216 T CA -0.662 61.461 62.100 0.038 0.000 0.999 216 T CB 1.472 70.410 68.868 0.116 0.000 1.098 216 T HN 0.423 nan 8.240 nan 0.000 0.477 217 W N 1.621 122.973 121.300 0.087 0.000 2.639 217 W HA 0.634 5.286 4.660 -0.014 0.000 0.347 217 W C -0.367 176.213 176.519 0.101 0.000 1.067 217 W CA -0.524 56.887 57.345 0.110 0.000 1.218 217 W CB 1.864 31.400 29.460 0.127 0.000 1.393 217 W HN 0.967 nan 8.180 nan 0.000 0.557 218 Q N 2.609 122.683 119.800 0.456 0.000 2.403 218 Q HA 0.371 4.703 4.340 -0.012 0.000 0.267 218 Q C -1.920 174.127 176.000 0.078 0.000 0.991 218 Q CA -1.021 54.910 55.803 0.213 0.000 0.906 218 Q CB 1.611 30.429 28.738 0.133 0.000 1.422 218 Q HN 0.618 nan 8.270 nan 0.000 0.400 219 L N 3.706 124.861 121.223 -0.114 0.000 2.325 219 L HA 0.121 4.454 4.340 -0.012 0.000 0.284 219 L C -0.023 176.743 176.870 -0.172 0.000 1.089 219 L CA -0.257 54.355 54.840 -0.380 0.000 0.836 219 L CB 0.150 41.941 42.059 -0.447 0.000 1.184 219 L HN 0.898 nan 8.230 nan 0.000 0.444 220 N N 3.337 121.960 118.700 -0.127 0.000 2.726 220 N HA -0.223 4.510 4.740 -0.012 0.000 0.263 220 N C 0.078 175.573 175.510 -0.024 0.000 0.947 220 N CA 1.108 54.133 53.050 -0.042 0.000 0.838 220 N CB -1.080 37.384 38.487 -0.038 0.000 0.923 220 N HN 0.895 nan 8.380 nan 0.000 0.559 221 G N -1.301 107.493 108.800 -0.011 0.000 2.251 221 G HA2 -0.045 3.908 3.960 -0.012 0.000 0.058 221 G HA3 -0.045 3.908 3.960 -0.012 0.000 0.058 221 G C -1.060 173.846 174.900 0.011 0.000 0.922 221 G CA -0.150 44.950 45.100 0.001 0.000 1.133 221 G HN 0.625 nan 8.290 nan 0.000 0.410 222 E N 1.593 121.795 120.200 0.005 0.000 2.485 222 E HA 0.175 4.518 4.350 -0.012 0.000 0.266 222 E C 0.575 177.193 176.600 0.030 0.000 1.090 222 E CA 0.470 56.879 56.400 0.015 0.000 0.987 222 E CB 0.336 30.040 29.700 0.007 0.000 0.974 222 E HN 0.475 nan 8.360 nan 0.000 0.455 223 E N 3.351 123.578 120.200 0.044 0.000 2.376 223 E HA 0.197 4.540 4.350 -0.012 0.000 0.254 223 E C -0.422 176.226 176.600 0.080 0.000 1.213 223 E CA -0.302 56.143 56.400 0.074 0.000 0.945 223 E CB 0.476 30.215 29.700 0.065 0.000 1.057 223 E HN 0.416 nan 8.360 nan 0.000 0.479 224 L N -0.004 121.293 121.223 0.122 0.000 2.362 224 L HA 0.306 4.639 4.340 -0.012 0.000 0.275 224 L C 0.678 177.611 176.870 0.104 0.000 0.998 224 L CA -0.398 54.515 54.840 0.122 0.000 0.820 224 L CB 2.206 44.377 42.059 0.186 0.000 1.270 224 L HN 0.727 nan 8.230 nan 0.000 0.415 225 T N 0.166 114.762 114.554 0.070 0.000 3.016 225 T HA 0.113 4.456 4.350 -0.012 0.000 0.271 225 T C 0.178 174.900 174.700 0.038 0.000 0.968 225 T CA 0.090 62.221 62.100 0.051 0.000 0.891 225 T CB 0.309 69.196 68.868 0.033 0.000 1.149 225 T HN 0.552 nan 8.240 nan 0.000 0.524 226 Q N 1.322 121.145 119.800 0.037 0.000 2.235 226 Q HA 0.241 4.574 4.340 -0.012 0.000 0.250 226 Q C -0.747 175.260 176.000 0.010 0.000 0.909 226 Q CA -0.346 55.470 55.803 0.021 0.000 0.910 226 Q CB 0.630 29.380 28.738 0.020 0.000 1.223 226 Q HN 0.187 nan 8.270 nan 0.000 0.432 227 D N 2.844 123.242 120.400 -0.004 0.000 2.810 227 D HA -0.203 4.429 4.640 -0.012 0.000 0.224 227 D C -1.022 175.260 176.300 -0.030 0.000 1.222 227 D CA 1.021 55.008 54.000 -0.023 0.000 0.698 227 D CB -0.104 40.670 40.800 -0.044 0.000 0.961 227 D HN 0.468 nan 8.370 nan 0.000 0.403 228 M N 1.791 121.393 119.600 0.003 0.000 1.980 228 M HA 0.118 4.591 4.480 -0.012 0.000 0.282 228 M C -0.414 175.918 176.300 0.053 0.000 0.878 228 M CA -0.303 55.017 55.300 0.035 0.000 0.900 228 M CB 1.152 33.801 32.600 0.082 0.000 1.577 228 M HN 0.032 nan 8.290 nan 0.000 0.396 229 E N 3.534 123.776 120.200 0.071 0.000 2.180 229 E HA 0.241 4.584 4.350 -0.012 0.000 0.283 229 E C -1.574 175.053 176.600 0.045 0.000 1.061 229 E CA -0.339 56.103 56.400 0.071 0.000 0.861 229 E CB 0.909 30.694 29.700 0.141 0.000 1.056 229 E HN 0.593 nan 8.360 nan 0.000 0.407 230 L N 6.396 127.559 121.223 -0.101 0.000 2.298 230 L HA 0.305 4.638 4.340 -0.012 0.000 0.284 230 L C -0.858 175.739 176.870 -0.455 0.000 1.013 230 L CA -0.598 54.105 54.840 -0.228 0.000 0.824 230 L CB 1.546 43.538 42.059 -0.111 0.000 1.221 230 L HN 0.385 nan 8.230 nan 0.000 0.418 231 V N 5.303 124.656 119.914 -0.934 0.000 2.686 231 V HA 0.160 4.273 4.120 -0.012 0.000 0.295 231 V C 0.491 176.291 176.094 -0.491 0.000 1.055 231 V CA -0.425 61.332 62.300 -0.906 0.000 1.050 231 V CB 1.296 32.119 31.823 -1.667 0.000 0.984 231 V HN 0.914 nan 8.190 nan 0.000 0.482 232 E N 4.148 124.169 120.200 -0.298 0.000 2.493 232 E HA -0.024 4.319 4.350 -0.012 0.000 0.255 232 E C -0.103 176.430 176.600 -0.112 0.000 0.999 232 E CA -0.243 56.060 56.400 -0.162 0.000 0.934 232 E CB 0.363 30.001 29.700 -0.103 0.000 0.940 232 E HN 0.804 nan 8.360 nan 0.000 0.473 233 T N 5.682 120.205 114.554 -0.053 0.000 2.891 233 T HA -0.042 4.300 4.350 -0.012 0.000 0.296 233 T C 0.255 175.009 174.700 0.090 0.000 1.025 233 T CA 0.484 62.617 62.100 0.054 0.000 1.149 233 T CB 0.055 68.975 68.868 0.087 0.000 1.007 233 T HN 0.506 nan 8.240 nan 0.000 0.528 234 R N 3.470 124.064 120.500 0.156 0.000 2.854 234 R HA 0.630 4.963 4.340 -0.012 0.000 0.271 234 R C -3.199 173.229 176.300 0.213 0.000 0.994 234 R CA -2.488 53.709 56.100 0.162 0.000 0.945 234 R CB 1.426 31.792 30.300 0.112 0.000 1.194 234 R HN 0.273 nan 8.270 nan 0.000 0.476 235 P HA 0.104 nan 4.420 nan 0.000 0.280 235 P C -0.217 177.000 177.300 -0.138 0.000 1.244 235 P CA -0.210 62.841 63.100 -0.081 0.000 0.784 235 P CB 1.783 33.468 31.700 -0.026 0.000 0.913 236 A N 2.954 125.608 122.820 -0.278 0.000 2.072 236 A HA 0.329 4.642 4.320 -0.012 0.000 0.216 236 A C 1.660 179.159 177.584 -0.142 0.000 1.156 236 A CA 1.311 53.242 52.037 -0.176 0.000 0.701 236 A CB -1.136 17.738 19.000 -0.210 0.000 0.816 236 A HN 0.691 nan 8.150 nan 0.000 0.458 237 G N 0.004 108.697 108.800 -0.178 0.000 2.213 237 G HA2 -0.250 3.702 3.960 -0.012 0.000 0.226 237 G HA3 -0.250 3.702 3.960 -0.012 0.000 0.226 237 G C 0.328 175.153 174.900 -0.124 0.000 0.992 237 G CA 0.737 45.764 45.100 -0.122 0.000 0.632 237 G HN 0.825 nan 8.290 nan 0.000 0.511 238 D N -0.139 120.167 120.400 -0.157 0.000 2.501 238 D HA 0.439 5.072 4.640 -0.012 0.000 0.224 238 D C 1.628 177.828 176.300 -0.167 0.000 1.202 238 D CA 0.535 54.457 54.000 -0.130 0.000 0.829 238 D CB -0.229 40.509 40.800 -0.103 0.000 1.023 238 D HN 1.566 nan 8.370 nan 0.000 0.499 239 G N 0.455 109.109 108.800 -0.244 0.000 2.234 239 G HA2 -0.267 3.686 3.960 -0.012 0.000 0.235 239 G HA3 -0.267 3.686 3.960 -0.012 0.000 0.235 239 G C 0.533 175.185 174.900 -0.413 0.000 0.997 239 G CA 0.404 45.331 45.100 -0.288 0.000 0.623 239 G HN 0.789 nan 8.290 nan 0.000 0.514 240 T N -1.028 113.279 114.554 -0.413 0.000 2.912 240 T HA 0.785 5.127 4.350 -0.012 0.000 0.280 240 T C -0.078 174.144 174.700 -0.797 0.000 0.989 240 T CA -0.681 61.200 62.100 -0.365 0.000 0.995 240 T CB 2.022 70.783 68.868 -0.179 0.000 1.077 240 T HN 0.378 nan 8.240 nan 0.000 0.531 241 F N -0.182 119.501 119.950 -0.445 0.000 2.594 241 F HA 0.634 5.153 4.527 -0.012 0.000 0.335 241 F C 0.547 175.737 175.800 -1.016 0.000 1.058 241 F CA -1.017 56.626 58.000 -0.596 0.000 0.981 241 F CB 2.033 40.789 39.000 -0.406 0.000 1.289 241 F HN 0.575 nan 8.300 nan 0.000 0.490 242 Q N 0.723 120.385 119.800 -0.230 0.000 2.451 242 Q HA 0.687 5.020 4.340 -0.012 0.000 0.281 242 Q C -1.394 174.820 176.000 0.356 0.000 1.099 242 Q CA -1.325 54.530 55.803 0.087 0.000 0.806 242 Q CB 3.771 32.654 28.738 0.242 0.000 1.419 242 Q HN 0.553 nan 8.270 nan 0.000 0.427 243 K N 1.043 121.732 120.400 0.482 0.000 2.660 243 K HA 0.420 4.733 4.320 -0.012 0.000 0.285 243 K C -2.084 174.589 176.600 0.122 0.000 0.997 243 K CA -0.577 55.832 56.287 0.202 0.000 0.861 243 K CB 1.740 34.379 32.500 0.231 0.000 1.469 243 K HN 0.792 nan 8.250 nan 0.000 0.395 244 W N 0.621 121.796 121.300 -0.209 0.000 3.074 244 W HA 0.808 5.461 4.660 -0.011 0.000 0.332 244 W C -2.043 174.323 176.519 -0.255 0.000 1.253 244 W CA -1.016 56.069 57.345 -0.433 0.000 1.180 244 W CB 1.278 30.030 29.460 -1.179 0.000 1.445 244 W HN 0.708 nan 8.180 nan 0.000 0.573 245 A N 1.924 124.965 122.820 0.369 0.000 2.422 245 A HA 0.736 5.049 4.320 -0.012 0.000 0.302 245 A C -0.683 177.286 177.584 0.640 0.000 1.041 245 A CA -0.454 51.841 52.037 0.430 0.000 0.708 245 A CB 1.628 20.788 19.000 0.267 0.000 1.257 245 A HN 0.844 nan 8.150 nan 0.000 0.414 246 S N 0.165 116.164 115.700 0.498 0.000 2.648 246 S HA 0.871 5.334 4.470 -0.012 0.000 0.305 246 S C -0.797 173.736 174.600 -0.112 0.000 1.094 246 S CA -0.763 57.524 58.200 0.144 0.000 0.983 246 S CB 1.728 64.947 63.200 0.031 0.000 1.101 246 S HN 2.010 nan 8.310 nan 0.000 0.514 247 V N 1.189 120.830 119.914 -0.454 0.000 2.789 247 V HA 0.380 4.493 4.120 -0.012 0.000 0.300 247 V C -1.256 174.531 176.094 -0.512 0.000 1.184 247 V CA -0.742 61.260 62.300 -0.497 0.000 0.930 247 V CB 1.964 33.333 31.823 -0.757 0.000 1.041 247 V HN 0.931 nan 8.190 nan 0.000 0.430 248 V N 7.720 127.434 119.914 -0.334 0.000 2.359 248 V HA 0.184 4.297 4.120 -0.012 0.000 0.248 248 V C 0.364 176.238 176.094 -0.366 0.000 1.091 248 V CA 0.071 62.185 62.300 -0.310 0.000 1.103 248 V CB 0.446 32.158 31.823 -0.186 0.000 1.176 248 V HN 0.574 nan 8.190 nan 0.000 0.488 249 V N 8.313 127.906 119.914 -0.535 0.000 2.509 249 V HA 0.318 4.431 4.120 -0.012 0.000 0.284 249 V C -1.758 174.132 176.094 -0.340 0.000 1.047 249 V CA -1.899 60.016 62.300 -0.642 0.000 0.952 249 V CB 1.887 33.077 31.823 -1.055 0.000 0.988 249 V HN 0.639 nan 8.190 nan 0.000 0.469 250 P HA 0.058 nan 4.420 nan 0.000 0.266 250 P C 0.095 177.362 177.300 -0.055 0.000 1.215 250 P CA -0.084 62.970 63.100 -0.077 0.000 0.763 250 P CB 0.724 32.424 31.700 -0.000 0.000 0.806 251 L N 3.292 124.487 121.223 -0.046 0.000 2.613 251 L HA -0.102 4.231 4.340 -0.012 0.000 0.304 251 L C 1.698 178.595 176.870 0.044 0.000 1.266 251 L CA 1.867 56.706 54.840 -0.001 0.000 0.868 251 L CB -0.514 41.550 42.059 0.008 0.000 1.111 251 L HN 0.855 nan 8.230 nan 0.000 0.515 252 G N 3.040 111.894 108.800 0.090 0.000 3.444 252 G HA2 -0.351 3.602 3.960 -0.012 0.000 0.222 252 G HA3 -0.351 3.602 3.960 -0.012 0.000 0.222 252 G C 0.386 175.371 174.900 0.142 0.000 1.358 252 G CA 0.399 45.569 45.100 0.116 0.000 0.880 252 G HN 0.594 nan 8.290 nan 0.000 0.555 253 K N 1.659 122.131 120.400 0.120 0.000 2.262 253 K HA 0.500 4.813 4.320 -0.012 0.000 0.288 253 K C 0.595 177.308 176.600 0.188 0.000 1.090 253 K CA 0.445 56.830 56.287 0.163 0.000 0.918 253 K CB 0.750 33.349 32.500 0.165 0.000 1.139 253 K HN 0.643 nan 8.250 nan 0.000 0.462 254 E N 1.114 121.469 120.200 0.259 0.000 2.783 254 E HA -0.083 4.259 4.350 -0.012 0.000 0.205 254 E C 1.009 177.850 176.600 0.402 0.000 0.955 254 E CA -0.117 56.451 56.400 0.279 0.000 1.594 254 E CB 0.221 30.115 29.700 0.323 0.000 1.686 254 E HN 0.419 nan 8.360 nan 0.000 0.902 255 Q N 1.028 121.041 119.800 0.355 0.000 2.541 255 Q HA -0.027 4.306 4.340 -0.012 0.000 0.215 255 Q C 0.713 176.873 176.000 0.266 0.000 0.977 255 Q CA 0.697 56.680 55.803 0.301 0.000 0.934 255 Q CB 0.068 28.924 28.738 0.198 0.000 0.988 255 Q HN 0.077 nan 8.270 nan 0.000 0.521 256 N N -1.126 117.752 118.700 0.298 0.000 2.416 256 N HA -0.034 4.699 4.740 -0.012 0.000 0.177 256 N C -0.831 174.759 175.510 0.133 0.000 1.036 256 N CA 0.609 53.765 53.050 0.177 0.000 0.901 256 N CB 0.302 38.864 38.487 0.125 0.000 0.976 256 N HN 0.161 nan 8.380 nan 0.000 0.444 257 Y N -0.170 120.246 120.300 0.193 0.000 2.334 257 Y HA 0.426 4.969 4.550 -0.013 0.000 0.328 257 Y C 0.783 176.974 175.900 0.484 0.000 1.130 257 Y CA -1.000 57.278 58.100 0.296 0.000 1.163 257 Y CB 1.313 39.868 38.460 0.158 0.000 1.207 257 Y HN -0.174 nan 8.280 nan 0.000 0.471 258 T N -0.730 114.193 114.554 0.615 0.000 2.916 258 T HA 0.649 4.992 4.350 -0.012 0.000 0.305 258 T C -0.860 173.826 174.700 -0.024 0.000 1.119 258 T CA -1.007 61.274 62.100 0.302 0.000 1.008 258 T CB 0.757 69.707 68.868 0.137 0.000 1.129 258 T HN 0.922 nan 8.240 nan 0.000 0.480 259 c N 1.886 120.184 118.600 -0.503 0.000 2.507 259 c HA 0.914 5.477 4.570 -0.012 0.000 0.319 259 c C -0.360 173.499 174.090 -0.385 0.000 1.208 259 c CA -0.921 54.972 56.329 -0.728 0.000 1.619 259 c CB 0.852 42.473 42.510 -1.480 0.000 2.230 259 c HN 1.127 nan 8.230 nan 0.000 0.492 260 R N 2.184 122.512 120.500 -0.286 0.000 2.670 260 R HA 0.777 5.109 4.340 -0.012 0.000 0.289 260 R C -1.429 174.690 176.300 -0.301 0.000 0.965 260 R CA -0.622 55.303 56.100 -0.292 0.000 0.899 260 R CB 2.365 32.498 30.300 -0.279 0.000 1.173 260 R HN 0.699 nan 8.270 nan 0.000 0.456 261 V N 3.728 123.414 119.914 -0.380 0.000 2.417 261 V HA 0.369 4.482 4.120 -0.012 0.000 0.291 261 V C -1.123 174.740 176.094 -0.385 0.000 1.024 261 V CA -0.783 61.352 62.300 -0.274 0.000 0.861 261 V CB 1.158 32.856 31.823 -0.209 0.000 0.985 261 V HN 0.591 nan 8.190 nan 0.000 0.436 262 Y N 3.608 123.856 120.300 -0.087 0.000 2.352 262 Y HA 0.766 5.310 4.550 -0.010 0.000 0.339 262 Y C 0.023 175.919 175.900 -0.007 0.000 0.992 262 Y CA -0.462 57.608 58.100 -0.049 0.000 1.100 262 Y CB 1.657 40.082 38.460 -0.058 0.000 1.192 262 Y HN 0.798 nan 8.280 nan 0.000 0.458 263 H N -0.038 119.035 119.070 0.005 0.000 3.094 263 H HA 0.226 4.776 4.556 -0.011 0.000 0.335 263 H C 0.280 175.604 175.328 -0.006 0.000 1.254 263 H CA -0.597 55.425 56.048 -0.043 0.000 1.240 263 H CB 1.455 31.144 29.762 -0.122 0.000 1.936 263 H HN 0.724 nan 8.280 nan 0.000 0.536 264 E N 2.479 122.369 120.200 -0.516 0.000 2.037 264 E HA -0.210 4.133 4.350 -0.012 0.000 0.214 264 E C 1.637 178.202 176.600 -0.059 0.000 1.041 264 E CA 1.620 57.861 56.400 -0.265 0.000 0.872 264 E CB -0.440 29.065 29.700 -0.325 0.000 0.785 264 E HN 0.779 nan 8.360 nan 0.000 0.476 265 G N 0.753 109.580 108.800 0.046 0.000 2.615 265 G HA2 -0.115 3.838 3.960 -0.012 0.000 0.213 265 G HA3 -0.115 3.838 3.960 -0.012 0.000 0.213 265 G C 0.291 175.275 174.900 0.139 0.000 1.135 265 G CA -0.023 45.167 45.100 0.150 0.000 0.772 265 G HN -0.051 nan 8.290 nan 0.000 0.542 266 L N 0.803 122.098 121.223 0.120 0.000 2.261 266 L HA 0.411 4.744 4.340 -0.012 0.000 0.289 266 L C -1.097 175.796 176.870 0.039 0.000 1.059 266 L CA -2.269 52.617 54.840 0.077 0.000 0.816 266 L CB 1.732 43.830 42.059 0.065 0.000 1.191 266 L HN -0.139 nan 8.230 nan 0.000 0.431 267 P HA -0.140 nan 4.420 nan 0.000 0.218 267 P C -0.971 176.335 177.300 0.010 0.000 1.146 267 P CA 1.005 64.118 63.100 0.022 0.000 0.813 267 P CB 0.190 31.902 31.700 0.021 0.000 0.778 268 E N -3.506 116.691 120.200 -0.004 0.000 2.431 268 E HA 0.270 4.613 4.350 -0.012 0.000 0.287 268 E C -3.170 173.386 176.600 -0.074 0.000 1.032 268 E CA -2.257 54.128 56.400 -0.024 0.000 0.839 268 E CB 0.108 29.797 29.700 -0.018 0.000 1.218 268 E HN -0.256 nan 8.360 nan 0.000 0.424 269 P HA -0.094 nan 4.420 nan 0.000 0.255 269 P C -0.354 176.789 177.300 -0.262 0.000 1.151 269 P CA 0.525 63.424 63.100 -0.335 0.000 0.767 269 P CB 0.237 31.625 31.700 -0.519 0.000 0.736 270 L N 3.556 124.634 121.223 -0.241 0.000 2.455 270 L HA 0.117 4.450 4.340 -0.012 0.000 0.272 270 L C 0.719 177.474 176.870 -0.191 0.000 1.174 270 L CA 0.805 55.548 54.840 -0.162 0.000 0.869 270 L CB 0.166 42.152 42.059 -0.121 0.000 1.130 270 L HN 0.360 nan 8.230 nan 0.000 0.474 271 T N 5.317 119.796 114.554 -0.125 0.000 2.848 271 T HA 0.754 5.096 4.350 -0.012 0.000 0.285 271 T C -0.478 174.186 174.700 -0.061 0.000 0.995 271 T CA -0.527 61.507 62.100 -0.110 0.000 0.970 271 T CB 1.701 70.522 68.868 -0.080 0.000 0.976 271 T HN 0.517 nan 8.240 nan 0.000 0.441 272 L N 0.569 121.755 121.223 -0.061 0.000 2.999 272 L HA 0.878 5.210 4.340 -0.012 0.000 0.274 272 L C -1.337 175.562 176.870 0.048 0.000 1.044 272 L CA -1.537 53.306 54.840 0.005 0.000 0.943 272 L CB 2.111 44.183 42.059 0.021 0.000 1.522 272 L HN 0.792 nan 8.230 nan 0.000 0.400 273 R N -0.988 119.603 120.500 0.151 0.000 2.902 273 R HA 0.472 4.804 4.340 -0.012 0.000 0.264 273 R C -1.822 174.702 176.300 0.373 0.000 1.059 273 R CA -0.868 55.413 56.100 0.302 0.000 0.935 273 R CB 0.793 31.283 30.300 0.316 0.000 1.325 273 R HN 0.724 nan 8.270 nan 0.000 0.438 274 W N 0.000 121.450 121.300 0.250 0.000 2.388 274 W HA 0.000 4.655 4.660 -0.008 0.000 0.303 274 W CA 0.000 57.469 57.345 0.207 0.000 1.226 274 W CB 0.000 29.599 29.460 0.231 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535