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 1n3n_1_G 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.697 174.900 -0.339 0.000 0.946 1 G CA 0.000 45.021 45.100 -0.131 0.000 0.502 2 P HA 0.456 nan 4.420 nan 0.000 0.278 2 P C -1.144 175.714 177.300 -0.738 0.000 1.258 2 P CA -0.035 62.822 63.100 -0.405 0.000 0.811 2 P CB 1.409 33.003 31.700 -0.177 0.000 1.063 3 H N -1.278 117.739 119.070 -0.087 0.000 2.977 3 H HA 0.588 5.144 4.556 -0.000 0.000 0.350 3 H C -0.177 175.104 175.328 -0.078 0.000 1.238 3 H CA -0.476 55.496 56.048 -0.127 0.000 1.124 3 H CB 2.029 31.628 29.762 -0.272 0.000 1.866 3 H HN 0.606 nan 8.280 nan 0.000 0.550 4 S N 0.440 116.192 115.700 0.087 0.000 2.611 4 S HA 0.626 5.096 4.470 -0.000 0.000 0.268 4 S C -1.006 173.646 174.600 0.087 0.000 1.156 4 S CA -0.994 57.251 58.200 0.075 0.000 0.817 4 S CB 2.770 66.009 63.200 0.064 0.000 1.122 4 S HN 0.619 nan 8.310 nan 0.000 0.466 5 M N 1.387 121.073 119.600 0.143 0.000 2.284 5 M HA 0.586 5.066 4.480 -0.000 0.000 0.281 5 M C -2.093 174.394 176.300 0.311 0.000 1.083 5 M CA -0.289 55.137 55.300 0.210 0.000 0.965 5 M CB 1.651 34.402 32.600 0.251 0.000 1.717 5 M HN 0.836 nan 8.290 nan 0.000 0.479 6 R N 3.062 123.782 120.500 0.368 0.000 2.837 6 R HA 0.518 4.858 4.340 -0.000 0.000 0.271 6 R C -2.060 174.531 176.300 0.485 0.000 0.993 6 R CA -0.604 55.790 56.100 0.490 0.000 0.931 6 R CB 1.838 32.506 30.300 0.614 0.000 1.206 6 R HN 0.746 nan 8.270 nan 0.000 0.474 7 Y N 1.046 121.658 120.300 0.519 0.000 2.426 7 Y HA 0.373 4.923 4.550 -0.000 0.000 0.325 7 Y C -0.558 175.623 175.900 0.468 0.000 0.989 7 Y CA -0.582 57.794 58.100 0.460 0.000 1.284 7 Y CB 0.926 39.572 38.460 0.310 0.000 1.104 7 Y HN 0.336 nan 8.280 nan 0.000 0.481 8 F N 2.671 122.787 119.950 0.276 0.000 2.444 8 F HA 0.314 4.841 4.527 -0.000 0.000 0.360 8 F C 0.368 176.239 175.800 0.119 0.000 1.106 8 F CA -0.964 57.160 58.000 0.207 0.000 1.170 8 F CB 0.598 39.748 39.000 0.250 0.000 1.113 8 F HN 0.350 nan 8.300 nan 0.000 0.521 9 E N 1.934 122.248 120.200 0.189 0.000 2.176 9 E HA 0.477 4.827 4.350 -0.000 0.000 0.267 9 E C -0.798 175.780 176.600 -0.037 0.000 0.893 9 E CA -0.733 55.660 56.400 -0.011 0.000 0.761 9 E CB 1.919 31.641 29.700 0.037 0.000 1.133 9 E HN 0.407 nan 8.360 nan 0.000 0.409 10 T N 1.238 115.659 114.554 -0.223 0.000 2.863 10 T HA 0.660 5.010 4.350 -0.000 0.000 0.285 10 T C -0.856 173.743 174.700 -0.169 0.000 1.009 10 T CA -0.770 61.287 62.100 -0.071 0.000 0.989 10 T CB 1.578 70.440 68.868 -0.011 0.000 1.004 10 T HN 0.475 nan 8.240 nan 0.000 0.455 11 A N 2.046 124.932 122.820 0.109 0.000 2.357 11 A HA 0.731 5.051 4.320 -0.000 0.000 0.295 11 A C -0.880 176.838 177.584 0.224 0.000 1.121 11 A CA -0.735 51.422 52.037 0.200 0.000 0.742 11 A CB 1.194 20.481 19.000 0.477 0.000 1.181 11 A HN 0.741 nan 8.150 nan 0.000 0.454 12 V N 3.957 123.962 119.914 0.153 0.000 2.407 12 V HA 0.685 4.805 4.120 -0.000 0.000 0.291 12 V C 0.021 176.193 176.094 0.131 0.000 1.018 12 V CA 0.004 62.388 62.300 0.140 0.000 0.842 12 V CB 1.674 33.548 31.823 0.084 0.000 0.996 12 V HN 1.238 nan 8.190 nan 0.000 0.426 13 S N 8.303 124.099 115.700 0.160 0.000 2.499 13 S HA 0.701 5.171 4.470 -0.000 0.000 0.279 13 S C -0.303 174.359 174.600 0.102 0.000 1.219 13 S CA -0.876 57.410 58.200 0.143 0.000 1.062 13 S CB 1.332 64.644 63.200 0.186 0.000 0.978 13 S HN 0.763 nan 8.310 nan 0.000 0.489 14 R N 2.199 122.741 120.500 0.070 0.000 2.668 14 R HA 0.618 4.958 4.340 -0.000 0.000 0.279 14 R C -2.712 173.611 176.300 0.039 0.000 0.976 14 R CA -2.462 53.658 56.100 0.034 0.000 0.978 14 R CB 0.631 30.944 30.300 0.022 0.000 1.133 14 R HN 0.539 nan 8.270 nan 0.000 0.484 15 P HA 0.104 nan 4.420 nan 0.000 0.277 15 P C -0.077 177.235 177.300 0.020 0.000 1.240 15 P CA -0.031 63.083 63.100 0.023 0.000 0.798 15 P CB 0.590 32.291 31.700 0.001 0.000 0.979 16 G N 1.299 110.113 108.800 0.023 0.000 2.363 16 G HA2 0.005 3.964 3.960 -0.000 0.000 0.286 16 G HA3 0.005 3.964 3.960 -0.000 0.000 0.286 16 G C -0.613 174.298 174.900 0.018 0.000 0.975 16 G CA 0.410 45.520 45.100 0.017 0.000 1.309 16 G HN 0.837 nan 8.290 nan 0.000 0.491 17 L N -1.309 119.928 121.223 0.024 0.000 4.768 17 L HA 0.619 4.959 4.340 -0.000 0.000 0.254 17 L C -0.877 176.013 176.870 0.034 0.000 1.073 17 L CA -1.020 53.835 54.840 0.025 0.000 1.079 17 L CB 0.641 42.715 42.059 0.024 0.000 1.842 17 L HN 0.289 nan 8.230 nan 0.000 0.495 18 E N 2.866 123.084 120.200 0.030 0.000 2.254 18 E HA 0.788 5.138 4.350 -0.000 0.000 0.261 18 E C -0.845 175.779 176.600 0.041 0.000 1.051 18 E CA 0.209 56.629 56.400 0.034 0.000 0.902 18 E CB 0.782 30.497 29.700 0.025 0.000 1.168 18 E HN 0.525 nan 8.360 nan 0.000 0.423 19 E N 0.625 120.853 120.200 0.047 0.000 5.642 19 E HA -0.118 4.232 4.350 -0.000 0.000 0.186 19 E C -2.293 174.352 176.600 0.075 0.000 1.588 19 E CA 0.114 56.548 56.400 0.058 0.000 1.263 19 E CB -1.413 28.315 29.700 0.048 0.000 1.005 19 E HN 0.404 nan 8.360 nan 0.000 0.322 20 P HA 0.040 nan 4.420 nan 0.000 0.271 20 P C 0.135 177.511 177.300 0.127 0.000 1.233 20 P CA -0.154 63.017 63.100 0.119 0.000 0.789 20 P CB 0.678 32.471 31.700 0.157 0.000 0.951 21 R N 1.379 121.946 120.500 0.111 0.000 2.308 21 R HA 0.257 4.597 4.340 -0.000 0.000 0.305 21 R C -1.072 175.310 176.300 0.136 0.000 1.053 21 R CA -0.532 55.630 56.100 0.102 0.000 0.957 21 R CB 0.153 30.482 30.300 0.048 0.000 1.022 21 R HN 0.516 nan 8.270 nan 0.000 0.461 22 Y N 5.617 125.942 120.300 0.041 0.000 2.352 22 Y HA 0.539 5.089 4.550 -0.000 0.000 0.339 22 Y C -1.064 174.859 175.900 0.039 0.000 0.992 22 Y CA -0.738 57.367 58.100 0.009 0.000 1.100 22 Y CB 0.996 39.470 38.460 0.023 0.000 1.192 22 Y HN 0.476 nan 8.280 nan 0.000 0.458 23 I N 4.374 124.471 120.570 -0.788 0.000 2.769 23 I HA 0.393 4.563 4.170 -0.000 0.000 0.298 23 I C -1.030 174.686 176.117 -0.669 0.000 1.128 23 I CA -0.910 60.088 61.300 -0.502 0.000 1.031 23 I CB 2.347 40.206 38.000 -0.235 0.000 1.235 23 I HN 0.549 nan 8.210 nan 0.000 0.423 24 S N 4.141 119.640 115.700 -0.335 0.000 2.677 24 S HA 0.688 5.157 4.470 -0.000 0.000 0.283 24 S C -1.228 173.351 174.600 -0.034 0.000 1.159 24 S CA -0.427 57.681 58.200 -0.154 0.000 1.001 24 S CB 1.327 64.507 63.200 -0.033 0.000 1.032 24 S HN 0.298 nan 8.310 nan 0.000 0.487 25 V N 3.826 123.736 119.914 -0.007 0.000 2.540 25 V HA 0.838 4.958 4.120 -0.000 0.000 0.302 25 V C 0.770 176.674 176.094 -0.317 0.000 1.035 25 V CA -0.511 61.664 62.300 -0.207 0.000 0.873 25 V CB 1.667 33.334 31.823 -0.260 0.000 0.992 25 V HN 0.917 nan 8.190 nan 0.000 0.428 26 G N 2.680 111.104 108.800 -0.627 0.000 2.453 26 G HA2 0.742 4.702 3.960 -0.000 0.000 0.323 26 G HA3 0.742 4.702 3.960 -0.000 0.000 0.323 26 G C -1.876 172.704 174.900 -0.533 0.000 1.198 26 G CA -0.417 44.182 45.100 -0.835 0.000 0.959 26 G HN 0.468 nan 8.290 nan 0.000 0.482 27 Y N -0.681 119.718 120.300 0.165 0.000 2.553 27 Y HA 0.555 5.105 4.550 -0.000 0.000 0.347 27 Y C -0.075 175.886 175.900 0.101 0.000 1.019 27 Y CA -1.186 57.074 58.100 0.266 0.000 1.032 27 Y CB 2.675 41.154 38.460 0.032 0.000 1.284 27 Y HN 0.561 nan 8.280 nan 0.000 0.466 28 V N -0.924 119.022 119.914 0.053 0.000 2.443 28 V HA 0.602 4.722 4.120 -0.000 0.000 0.293 28 V C -0.899 175.226 176.094 0.050 0.000 1.021 28 V CA -1.064 61.168 62.300 -0.113 0.000 0.848 28 V CB 1.362 32.934 31.823 -0.419 0.000 0.998 28 V HN 0.855 nan 8.190 nan 0.000 0.424 29 D N 3.279 123.724 120.400 0.074 0.000 2.746 29 D HA -0.223 4.417 4.640 -0.000 0.000 0.236 29 D C 0.562 176.940 176.300 0.130 0.000 1.129 29 D CA 1.500 55.556 54.000 0.093 0.000 0.691 29 D CB -1.512 39.357 40.800 0.115 0.000 1.077 29 D HN 1.203 nan 8.370 nan 0.000 0.432 30 N N -1.144 117.624 118.700 0.113 0.000 2.721 30 N HA -0.255 4.484 4.740 -0.000 0.000 0.249 30 N C -0.495 175.156 175.510 0.234 0.000 1.072 30 N CA 1.115 54.203 53.050 0.063 0.000 0.710 30 N CB -0.131 38.339 38.487 -0.029 0.000 0.993 30 N HN 0.249 nan 8.380 nan 0.000 0.547 31 K N 1.396 122.014 120.400 0.363 0.000 2.450 31 K HA 0.220 4.540 4.320 -0.000 0.000 0.257 31 K C -0.513 176.346 176.600 0.432 0.000 0.953 31 K CA -0.458 56.059 56.287 0.383 0.000 0.844 31 K CB 1.269 33.967 32.500 0.330 0.000 1.103 31 K HN 0.248 nan 8.250 nan 0.000 0.429 32 E N 2.875 123.287 120.200 0.353 0.000 2.529 32 E HA -0.109 4.241 4.350 -0.000 0.000 0.259 32 E C 0.023 176.691 176.600 0.113 0.000 0.966 32 E CA 0.470 56.854 56.400 -0.025 0.000 0.937 32 E CB 0.241 29.869 29.700 -0.119 0.000 0.923 32 E HN 0.482 nan 8.360 nan 0.000 0.468 33 F N 3.223 123.032 119.950 -0.235 0.000 2.925 33 F HA 0.261 4.788 4.527 -0.000 0.000 0.355 33 F C -0.933 174.740 175.800 -0.211 0.000 1.073 33 F CA -0.330 57.521 58.000 -0.248 0.000 1.127 33 F CB 0.161 39.004 39.000 -0.261 0.000 1.123 33 F HN 0.141 nan 8.300 nan 0.000 0.551 34 V N -0.603 118.843 119.914 -0.780 0.000 3.000 34 V HA 0.722 4.842 4.120 -0.000 0.000 0.300 34 V C -1.098 174.890 176.094 -0.177 0.000 1.251 34 V CA -1.104 60.943 62.300 -0.422 0.000 0.972 34 V CB 1.861 33.355 31.823 -0.550 0.000 1.065 34 V HN 0.451 nan 8.190 nan 0.000 0.431 35 R N 2.787 123.294 120.500 0.013 0.000 2.651 35 R HA 0.785 5.125 4.340 -0.000 0.000 0.278 35 R C -2.421 173.806 176.300 -0.121 0.000 1.010 35 R CA -0.599 55.455 56.100 -0.076 0.000 0.896 35 R CB 2.405 32.617 30.300 -0.146 0.000 1.211 35 R HN 0.911 nan 8.270 nan 0.000 0.456 36 F N 2.789 122.477 119.950 -0.436 0.000 2.556 36 F HA 0.451 4.978 4.527 -0.000 0.000 0.314 36 F C -1.488 174.137 175.800 -0.292 0.000 1.106 36 F CA -0.651 57.059 58.000 -0.483 0.000 0.911 36 F CB 2.012 40.456 39.000 -0.927 0.000 1.190 36 F HN 0.399 nan 8.300 nan 0.000 0.448 37 D N 3.046 122.981 120.400 -0.775 0.000 2.575 37 D HA 0.127 4.767 4.640 -0.000 0.000 0.250 37 D C 0.569 176.551 176.300 -0.531 0.000 1.279 37 D CA 0.123 53.858 54.000 -0.441 0.000 0.925 37 D CB 2.080 42.700 40.800 -0.300 0.000 1.261 37 D HN 0.629 nan 8.370 nan 0.000 0.567 38 S N 2.289 117.896 115.700 -0.155 0.000 2.493 38 S HA -0.181 4.289 4.470 -0.000 0.000 0.243 38 S C 1.006 175.551 174.600 -0.091 0.000 0.991 38 S CA 0.896 59.076 58.200 -0.034 0.000 0.957 38 S CB 0.109 63.442 63.200 0.222 0.000 0.756 38 S HN 0.317 nan 8.310 nan 0.000 0.521 39 D N 1.591 121.921 120.400 -0.116 0.000 2.340 39 D HA 0.450 5.089 4.640 -0.000 0.000 0.220 39 D C 0.843 177.071 176.300 -0.121 0.000 1.039 39 D CA 0.501 54.447 54.000 -0.090 0.000 0.866 39 D CB 0.199 40.956 40.800 -0.071 0.000 0.913 39 D HN 0.641 nan 8.370 nan 0.000 0.523 40 A N 0.289 122.996 122.820 -0.188 0.000 2.296 40 A HA 0.227 4.547 4.320 -0.000 0.000 0.264 40 A C 1.253 178.759 177.584 -0.130 0.000 1.097 40 A CA -0.306 51.626 52.037 -0.176 0.000 0.811 40 A CB 0.466 19.318 19.000 -0.246 0.000 1.072 40 A HN -0.021 nan 8.150 nan 0.000 0.495 41 E N 0.408 120.544 120.200 -0.107 0.000 2.031 41 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 41 E C 0.759 177.313 176.600 -0.078 0.000 0.994 41 E CA 1.743 58.096 56.400 -0.077 0.000 0.800 41 E CB -0.072 29.587 29.700 -0.068 0.000 0.752 41 E HN 0.661 nan 8.360 nan 0.000 0.447 42 N N 0.794 119.435 118.700 -0.098 0.000 2.696 42 N HA 0.201 4.941 4.740 -0.000 0.000 0.246 42 N C -2.756 172.670 175.510 -0.139 0.000 1.057 42 N CA -1.902 51.096 53.050 -0.086 0.000 0.867 42 N CB 0.810 39.258 38.487 -0.064 0.000 1.141 42 N HN -0.168 nan 8.380 nan 0.000 0.517 43 P HA -0.007 nan 4.420 nan 0.000 0.261 43 P C -1.202 176.010 177.300 -0.147 0.000 1.183 43 P CA 0.474 63.356 63.100 -0.364 0.000 0.761 43 P CB 0.327 31.907 31.700 -0.200 0.000 0.785 44 R N 1.953 122.304 120.500 -0.249 0.000 3.971 44 R HA 0.186 4.526 4.340 -0.000 0.000 0.243 44 R C -1.467 174.969 176.300 0.226 0.000 1.054 44 R CA -0.870 55.357 56.100 0.211 0.000 1.243 44 R CB -0.576 29.790 30.300 0.110 0.000 1.244 44 R HN 0.126 nan 8.270 nan 0.000 0.547 45 Y N 2.434 123.024 120.300 0.484 0.000 2.916 45 Y HA -0.094 4.455 4.550 -0.000 0.000 0.344 45 Y C 0.582 176.526 175.900 0.073 0.000 1.282 45 Y CA 1.145 59.454 58.100 0.348 0.000 1.604 45 Y CB 0.523 39.234 38.460 0.418 0.000 1.207 45 Y HN 0.425 nan 8.280 nan 0.000 0.561 46 E N 6.602 126.827 120.200 0.042 0.000 2.202 46 E HA 0.305 4.654 4.350 -0.000 0.000 0.272 46 E C -2.488 173.954 176.600 -0.263 0.000 0.951 46 E CA -2.214 54.012 56.400 -0.290 0.000 0.813 46 E CB 1.313 30.871 29.700 -0.236 0.000 1.151 46 E HN 0.294 nan 8.360 nan 0.000 0.398 47 P HA 0.205 nan 4.420 nan 0.000 0.274 47 P C -0.352 176.856 177.300 -0.155 0.000 1.231 47 P CA -0.215 62.814 63.100 -0.117 0.000 0.790 47 P CB 0.933 32.559 31.700 -0.124 0.000 0.951 48 R N 1.087 121.494 120.500 -0.155 0.000 2.711 48 R HA 0.616 4.956 4.340 -0.000 0.000 0.350 48 R C -0.712 175.497 176.300 -0.151 0.000 1.146 48 R CA -0.203 55.807 56.100 -0.149 0.000 1.190 48 R CB 0.781 30.993 30.300 -0.146 0.000 1.312 48 R HN 0.636 nan 8.270 nan 0.000 0.635 49 A N 0.481 123.174 122.820 -0.211 0.000 2.580 49 A HA 0.328 4.647 4.320 -0.000 0.000 0.301 49 A C -2.404 175.046 177.584 -0.223 0.000 1.054 49 A CA -1.050 50.857 52.037 -0.216 0.000 0.751 49 A CB 1.197 19.966 19.000 -0.386 0.000 1.275 49 A HN 0.009 nan 8.150 nan 0.000 0.403 50 P HA -0.232 nan 4.420 nan 0.000 0.216 50 P C 1.773 179.135 177.300 0.103 0.000 1.167 50 P CA 2.505 65.639 63.100 0.055 0.000 0.914 50 P CB -0.446 31.331 31.700 0.129 0.000 0.793 51 W N 0.444 121.796 121.300 0.088 0.000 2.298 51 W HA -0.204 4.456 4.660 -0.000 0.000 0.328 51 W C 1.964 178.562 176.519 0.132 0.000 1.259 51 W CA 1.145 58.550 57.345 0.098 0.000 1.251 51 W CB -2.188 27.325 29.460 0.089 0.000 1.161 51 W HN -0.121 nan 8.180 nan 0.000 0.466 52 M N 2.280 121.604 119.600 -0.461 0.000 2.514 52 M HA -0.218 4.262 4.480 -0.000 0.000 0.259 52 M C 1.687 178.033 176.300 0.076 0.000 1.073 52 M CA 1.730 56.824 55.300 -0.344 0.000 1.049 52 M CB -0.641 31.536 32.600 -0.704 0.000 1.392 52 M HN 0.151 nan 8.290 nan 0.000 0.466 53 E N -0.404 119.846 120.200 0.084 0.000 2.418 53 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 53 E C 0.974 177.698 176.600 0.207 0.000 1.026 53 E CA 0.705 57.200 56.400 0.157 0.000 0.862 53 E CB -0.116 29.627 29.700 0.072 0.000 0.799 53 E HN 0.743 nan 8.360 nan 0.000 0.518 54 Q N 0.178 120.094 119.800 0.192 0.000 2.294 54 Q HA 0.082 4.422 4.340 -0.000 0.000 0.256 54 Q C 0.684 176.770 176.000 0.143 0.000 0.907 54 Q CA 0.047 55.952 55.803 0.169 0.000 0.954 54 Q CB 0.498 29.335 28.738 0.166 0.000 1.102 54 Q HN 0.017 nan 8.270 nan 0.000 0.429 55 E N 1.164 121.464 120.200 0.167 0.000 2.162 55 E HA 0.160 4.510 4.350 -0.000 0.000 0.193 55 E C 0.649 177.297 176.600 0.080 0.000 0.953 55 E CA 1.165 57.544 56.400 -0.035 0.000 0.849 55 E CB 0.478 29.832 29.700 -0.577 0.000 0.810 55 E HN 0.584 nan 8.360 nan 0.000 0.470 56 G N 1.987 110.979 108.800 0.321 0.000 2.785 56 G HA2 -0.139 3.820 3.960 -0.000 0.000 0.686 56 G HA3 -0.139 3.820 3.960 -0.000 0.000 0.686 56 G C -1.861 173.299 174.900 0.433 0.000 1.155 56 G CA -0.229 45.063 45.100 0.320 0.000 0.760 56 G HN -0.087 nan 8.290 nan 0.000 0.624 57 P HA -0.266 nan 4.420 nan 0.000 0.217 57 P C 1.763 179.231 177.300 0.280 0.000 1.158 57 P CA 2.320 65.643 63.100 0.372 0.000 0.887 57 P CB -0.061 31.774 31.700 0.225 0.000 0.792 58 E N 0.010 120.330 120.200 0.201 0.000 2.086 58 E HA -0.263 4.087 4.350 -0.000 0.000 0.200 58 E C 2.269 178.944 176.600 0.125 0.000 1.012 58 E CA 1.428 57.915 56.400 0.145 0.000 0.812 58 E CB -1.744 28.036 29.700 0.133 0.000 0.743 58 E HN 0.352 nan 8.360 nan 0.000 0.453 59 Y N 0.759 121.047 120.300 -0.019 0.000 2.060 59 Y HA -0.240 4.310 4.550 -0.000 0.000 0.276 59 Y C 2.404 178.195 175.900 -0.182 0.000 1.127 59 Y CA 2.363 60.348 58.100 -0.193 0.000 1.104 59 Y CB -0.860 37.351 38.460 -0.415 0.000 0.983 59 Y HN -0.005 nan 8.280 nan 0.000 0.483 60 W N 0.697 122.091 121.300 0.157 0.000 2.304 60 W HA -0.276 4.384 4.660 -0.000 0.000 0.315 60 W C 2.494 179.000 176.519 -0.022 0.000 1.233 60 W CA 1.422 58.795 57.345 0.047 0.000 1.261 60 W CB -0.720 28.843 29.460 0.171 0.000 1.150 60 W HN 0.227 nan 8.180 nan 0.000 0.494 61 E N 1.042 121.382 120.200 0.232 0.000 2.021 61 E HA -0.276 4.074 4.350 -0.000 0.000 0.200 61 E C 2.122 178.737 176.600 0.025 0.000 1.015 61 E CA 2.072 58.549 56.400 0.130 0.000 0.824 61 E CB -0.568 29.196 29.700 0.106 0.000 0.762 61 E HN 0.166 nan 8.360 nan 0.000 0.454 62 R N -0.040 120.424 120.500 -0.061 0.000 2.119 62 R HA -0.207 4.133 4.340 -0.000 0.000 0.246 62 R C 2.159 178.327 176.300 -0.220 0.000 1.146 62 R CA 1.937 57.951 56.100 -0.144 0.000 0.962 62 R CB -0.168 30.017 30.300 -0.192 0.000 0.863 62 R HN 0.206 nan 8.270 nan 0.000 0.442 63 E N -0.352 119.639 120.200 -0.347 0.000 2.028 63 E HA -0.124 4.225 4.350 -0.000 0.000 0.191 63 E C 2.045 178.641 176.600 -0.008 0.000 0.988 63 E CA 1.826 58.004 56.400 -0.371 0.000 0.799 63 E CB -0.563 28.744 29.700 -0.654 0.000 0.755 63 E HN 0.372 nan 8.360 nan 0.000 0.447 64 T N 2.246 116.904 114.554 0.174 0.000 2.822 64 T HA -0.164 4.186 4.350 -0.000 0.000 0.270 64 T C 1.771 176.510 174.700 0.064 0.000 1.064 64 T CA 1.084 63.333 62.100 0.249 0.000 1.131 64 T CB -0.040 69.002 68.868 0.290 0.000 0.858 64 T HN 0.066 nan 8.240 nan 0.000 0.483 65 Q N 1.170 120.976 119.800 0.011 0.000 2.020 65 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 65 Q C 2.392 178.340 176.000 -0.086 0.000 0.982 65 Q CA 1.519 57.303 55.803 -0.032 0.000 0.838 65 Q CB -0.320 28.396 28.738 -0.037 0.000 0.899 65 Q HN 0.496 nan 8.270 nan 0.000 0.423 66 K N 0.525 120.858 120.400 -0.112 0.000 2.044 66 K HA -0.149 4.171 4.320 -0.000 0.000 0.210 66 K C 2.083 178.583 176.600 -0.167 0.000 1.049 66 K CA 1.491 57.693 56.287 -0.143 0.000 0.927 66 K CB -0.347 32.036 32.500 -0.196 0.000 0.713 66 K HN 0.205 nan 8.250 nan 0.000 0.443 67 A N 1.756 124.474 122.820 -0.169 0.000 1.892 67 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 67 A C 1.876 179.084 177.584 -0.626 0.000 1.188 67 A CA 1.661 53.406 52.037 -0.486 0.000 0.631 67 A CB -0.366 17.958 19.000 -1.126 0.000 0.822 67 A HN 0.103 nan 8.150 nan 0.000 0.447 68 K N -0.642 119.520 120.400 -0.396 0.000 2.211 68 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 68 K C 2.011 178.493 176.600 -0.197 0.000 1.047 68 K CA 1.246 57.399 56.287 -0.222 0.000 0.935 68 K CB -0.733 31.726 32.500 -0.068 0.000 0.728 68 K HN 0.535 nan 8.250 nan 0.000 0.452 69 G N 0.911 109.605 108.800 -0.177 0.000 2.394 69 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.215 69 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.215 69 G C 1.483 176.345 174.900 -0.062 0.000 1.165 69 G CA 0.109 45.153 45.100 -0.094 0.000 0.784 69 G HN 0.197 nan 8.290 nan 0.000 0.535 70 Q N 0.462 120.159 119.800 -0.171 0.000 1.993 70 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 70 Q C 2.346 178.270 176.000 -0.126 0.000 0.984 70 Q CA 1.662 57.434 55.803 -0.051 0.000 0.837 70 Q CB -0.773 27.891 28.738 -0.124 0.000 0.902 70 Q HN 0.757 nan 8.270 nan 0.000 0.423 71 E N 0.354 120.056 120.200 -0.830 0.000 2.136 71 E HA -0.284 4.065 4.350 -0.000 0.000 0.208 71 E C 1.942 178.523 176.600 -0.031 0.000 1.035 71 E CA 1.691 57.720 56.400 -0.619 0.000 0.838 71 E CB 0.127 29.535 29.700 -0.488 0.000 0.748 71 E HN 0.207 nan 8.360 nan 0.000 0.459 72 Q N -0.548 119.258 119.800 0.010 0.000 2.124 72 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 72 Q C 1.732 177.833 176.000 0.169 0.000 0.977 72 Q CA 1.574 57.428 55.803 0.085 0.000 0.850 72 Q CB -0.666 28.105 28.738 0.056 0.000 0.901 72 Q HN 0.546 nan 8.270 nan 0.000 0.429 73 W N 0.481 121.836 121.300 0.092 0.000 2.333 73 W HA -0.228 4.432 4.660 -0.000 0.000 0.316 73 W C 1.798 178.409 176.519 0.154 0.000 1.215 73 W CA 1.494 58.908 57.345 0.115 0.000 1.278 73 W CB -0.535 29.011 29.460 0.143 0.000 1.154 73 W HN 0.054 nan 8.180 nan 0.000 0.486 74 F N 0.467 120.646 119.950 0.381 0.000 2.069 74 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 74 F C 2.774 178.615 175.800 0.069 0.000 1.113 74 F CA 2.424 60.596 58.000 0.287 0.000 1.214 74 F CB -1.379 37.888 39.000 0.444 0.000 0.978 74 F HN -0.176 nan 8.300 nan 0.000 0.474 75 R N 0.401 121.070 120.500 0.282 0.000 2.140 75 R HA -0.211 4.129 4.340 -0.000 0.000 0.250 75 R C 1.827 178.133 176.300 0.011 0.000 1.150 75 R CA 2.241 58.420 56.100 0.131 0.000 0.966 75 R CB -0.533 29.824 30.300 0.095 0.000 0.869 75 R HN 0.253 nan 8.270 nan 0.000 0.445 76 V N -0.632 119.238 119.914 -0.073 0.000 2.599 76 V HA -0.057 4.063 4.120 -0.000 0.000 0.245 76 V C 2.205 178.130 176.094 -0.281 0.000 1.046 76 V CA 1.456 63.654 62.300 -0.170 0.000 1.065 76 V CB 0.169 31.880 31.823 -0.187 0.000 0.703 76 V HN 0.288 nan 8.190 nan 0.000 0.464 77 S N 0.622 116.068 115.700 -0.424 0.000 2.370 77 S HA -0.167 4.302 4.470 -0.000 0.000 0.226 77 S C 1.963 176.345 174.600 -0.364 0.000 1.033 77 S CA 1.383 59.266 58.200 -0.527 0.000 1.011 77 S CB -0.394 62.302 63.200 -0.839 0.000 0.852 77 S HN 0.327 nan 8.310 nan 0.000 0.457 78 L N 2.015 123.108 121.223 -0.217 0.000 2.013 78 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 78 L C 2.376 179.127 176.870 -0.198 0.000 1.073 78 L CA 1.710 56.465 54.840 -0.142 0.000 0.753 78 L CB -0.959 41.120 42.059 0.034 0.000 0.890 78 L HN 0.250 nan 8.230 nan 0.000 0.432 79 R N -0.914 119.480 120.500 -0.178 0.000 2.073 79 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 79 R C 1.999 178.125 176.300 -0.290 0.000 1.134 79 R CA 1.623 57.610 56.100 -0.187 0.000 0.952 79 R CB -0.412 29.797 30.300 -0.150 0.000 0.850 79 R HN 0.434 nan 8.270 nan 0.000 0.433 80 N N 0.691 119.167 118.700 -0.373 0.000 2.058 80 N HA -0.123 4.617 4.740 -0.000 0.000 0.191 80 N C 1.825 176.879 175.510 -0.761 0.000 1.037 80 N CA 1.009 53.705 53.050 -0.590 0.000 0.848 80 N CB -0.306 37.823 38.487 -0.597 0.000 1.021 80 N HN 0.075 nan 8.380 nan 0.000 0.422 81 L N 0.036 120.927 121.223 -0.552 0.000 2.021 81 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 81 L C 2.166 178.895 176.870 -0.235 0.000 1.074 81 L CA 0.876 55.450 54.840 -0.445 0.000 0.760 81 L CB -0.566 40.870 42.059 -1.039 0.000 0.889 81 L HN 0.223 nan 8.230 nan 0.000 0.433 82 L N 0.091 121.161 121.223 -0.255 0.000 2.051 82 L HA -0.202 4.138 4.340 -0.000 0.000 0.214 82 L C 2.259 179.071 176.870 -0.097 0.000 1.076 82 L CA 2.326 57.078 54.840 -0.146 0.000 0.758 82 L CB -1.050 40.892 42.059 -0.194 0.000 0.890 82 L HN 0.232 nan 8.230 nan 0.000 0.433 83 G N -2.613 106.054 108.800 -0.222 0.000 2.408 83 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 83 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 83 G C 1.280 176.100 174.900 -0.134 0.000 1.156 83 G CA 0.604 45.586 45.100 -0.197 0.000 0.793 83 G HN 0.410 nan 8.290 nan 0.000 0.535 84 Y N 0.130 120.326 120.300 -0.173 0.000 2.128 84 Y HA -0.059 4.491 4.550 -0.000 0.000 0.284 84 Y C 2.042 177.760 175.900 -0.304 0.000 1.154 84 Y CA 0.512 58.432 58.100 -0.301 0.000 1.149 84 Y CB -0.685 37.479 38.460 -0.494 0.000 0.976 84 Y HN 0.288 nan 8.280 nan 0.000 0.505 85 Y N -0.010 120.382 120.300 0.153 0.000 2.470 85 Y HA 0.113 4.662 4.550 -0.000 0.000 0.284 85 Y C 1.093 177.043 175.900 0.084 0.000 1.188 85 Y CA -0.037 58.142 58.100 0.133 0.000 1.269 85 Y CB -0.709 37.866 38.460 0.192 0.000 1.094 85 Y HN 0.224 nan 8.280 nan 0.000 0.518 86 N N 1.360 120.148 118.700 0.146 0.000 2.708 86 N HA -0.249 4.491 4.740 -0.000 0.000 0.249 86 N C -0.888 174.686 175.510 0.106 0.000 1.097 86 N CA 0.176 53.281 53.050 0.092 0.000 0.710 86 N CB -0.546 37.990 38.487 0.082 0.000 1.032 86 N HN 0.548 nan 8.380 nan 0.000 0.551 87 Q N 0.720 120.597 119.800 0.129 0.000 2.288 87 Q HA 0.285 4.625 4.340 -0.000 0.000 0.258 87 Q C 0.178 176.230 176.000 0.087 0.000 0.957 87 Q CA -0.100 55.782 55.803 0.131 0.000 0.919 87 Q CB 1.223 30.064 28.738 0.172 0.000 1.185 87 Q HN 0.158 nan 8.270 nan 0.000 0.408 88 S N 1.083 116.834 115.700 0.085 0.000 2.617 88 S HA 0.392 4.862 4.470 -0.000 0.000 0.259 88 S C 0.125 174.776 174.600 0.085 0.000 1.301 88 S CA -0.696 57.541 58.200 0.062 0.000 0.984 88 S CB 0.683 63.913 63.200 0.049 0.000 0.954 88 S HN 0.741 nan 8.310 nan 0.000 0.572 89 A N -0.375 122.482 122.820 0.062 0.000 2.332 89 A HA 0.598 4.918 4.320 -0.000 0.000 0.258 89 A C 1.276 178.907 177.584 0.079 0.000 1.087 89 A CA 0.135 52.218 52.037 0.075 0.000 0.802 89 A CB -0.608 18.418 19.000 0.043 0.000 1.042 89 A HN 1.698 nan 8.150 nan 0.000 0.489 90 G N -0.469 108.382 108.800 0.086 0.000 2.192 90 G HA2 0.133 4.092 3.960 -0.000 0.000 0.193 90 G HA3 0.133 4.092 3.960 -0.000 0.000 0.193 90 G C 0.661 175.583 174.900 0.036 0.000 0.999 90 G CA 0.301 45.433 45.100 0.053 0.000 0.659 90 G HN 1.788 nan 8.290 nan 0.000 0.503 91 G N -0.453 108.389 108.800 0.070 0.000 2.613 91 G HA2 0.678 4.638 3.960 -0.000 0.000 0.303 91 G HA3 0.678 4.638 3.960 -0.000 0.000 0.303 91 G C -0.156 174.605 174.900 -0.232 0.000 1.312 91 G CA 0.542 45.581 45.100 -0.101 0.000 1.036 91 G HN 1.151 nan 8.290 nan 0.000 0.513 92 S N -0.937 114.476 115.700 -0.478 0.000 2.472 92 S HA 0.650 5.120 4.470 -0.000 0.000 0.303 92 S C -0.827 173.393 174.600 -0.634 0.000 1.099 92 S CA -0.769 57.227 58.200 -0.340 0.000 1.077 92 S CB 0.492 63.582 63.200 -0.182 0.000 1.031 92 S HN 0.576 nan 8.310 nan 0.000 0.487 93 H N 1.552 120.635 119.070 0.020 0.000 2.928 93 H HA 0.498 5.054 4.556 -0.000 0.000 0.371 93 H C -0.936 174.429 175.328 0.062 0.000 1.186 93 H CA -0.699 55.355 56.048 0.010 0.000 1.134 93 H CB 2.003 31.825 29.762 0.101 0.000 1.824 93 H HN 0.510 nan 8.280 nan 0.000 0.554 94 T N 2.170 116.826 114.554 0.169 0.000 2.881 94 T HA 0.352 4.702 4.350 -0.000 0.000 0.290 94 T C -0.577 174.324 174.700 0.334 0.000 1.000 94 T CA -0.615 61.603 62.100 0.196 0.000 0.978 94 T CB 1.374 70.297 68.868 0.092 0.000 0.997 94 T HN 0.256 nan 8.240 nan 0.000 0.443 95 L N 3.551 125.019 121.223 0.408 0.000 2.349 95 L HA 0.557 4.896 4.340 -0.000 0.000 0.278 95 L C -0.738 176.448 176.870 0.525 0.000 0.996 95 L CA -0.522 54.617 54.840 0.498 0.000 0.825 95 L CB 1.497 43.864 42.059 0.514 0.000 1.243 95 L HN 0.609 nan 8.230 nan 0.000 0.412 96 Q N 3.835 123.892 119.800 0.429 0.000 2.342 96 Q HA 0.469 4.809 4.340 -0.000 0.000 0.267 96 Q C -1.390 174.781 176.000 0.285 0.000 1.038 96 Q CA -0.488 55.524 55.803 0.347 0.000 0.832 96 Q CB 2.878 31.741 28.738 0.209 0.000 1.323 96 Q HN 0.508 nan 8.270 nan 0.000 0.448 97 Q N 2.716 122.635 119.800 0.199 0.000 2.305 97 Q HA 0.534 4.874 4.340 -0.000 0.000 0.271 97 Q C -1.675 174.219 176.000 -0.177 0.000 1.046 97 Q CA -0.452 55.276 55.803 -0.124 0.000 0.798 97 Q CB 1.738 30.416 28.738 -0.099 0.000 1.286 97 Q HN 0.634 nan 8.270 nan 0.000 0.435 98 M N 2.439 121.846 119.600 -0.321 0.000 2.253 98 M HA 0.474 4.954 4.480 -0.000 0.000 0.314 98 M C -1.112 175.095 176.300 -0.155 0.000 1.019 98 M CA -0.461 54.605 55.300 -0.391 0.000 0.932 98 M CB 2.260 34.511 32.600 -0.582 0.000 1.606 98 M HN 0.736 nan 8.290 nan 0.000 0.430 99 S N 1.477 117.197 115.700 0.034 0.000 2.579 99 S HA 1.047 5.517 4.470 -0.000 0.000 0.272 99 S C -0.513 174.289 174.600 0.337 0.000 1.141 99 S CA -0.456 57.854 58.200 0.183 0.000 0.843 99 S CB 2.433 65.747 63.200 0.189 0.000 1.122 99 S HN 1.104 nan 8.310 nan 0.000 0.468 100 G N -0.586 108.425 108.800 0.352 0.000 2.345 100 G HA2 0.490 4.449 3.960 -0.000 0.000 0.285 100 G HA3 0.490 4.449 3.960 -0.000 0.000 0.285 100 G C -1.033 174.037 174.900 0.283 0.000 1.297 100 G CA -0.041 45.269 45.100 0.350 0.000 0.875 100 G HN 2.139 nan 8.290 nan 0.000 0.506 101 c N -1.155 117.591 118.600 0.244 0.000 3.170 101 c HA 0.872 5.441 4.570 -0.000 0.000 0.319 101 c C -1.457 172.744 174.090 0.185 0.000 1.260 101 c CA -1.219 55.223 56.329 0.189 0.000 1.374 101 c CB 1.700 44.235 42.510 0.042 0.000 1.739 101 c HN 0.803 nan 8.230 nan 0.000 0.479 102 D N 1.242 121.751 120.400 0.182 0.000 2.252 102 D HA 0.751 5.390 4.640 -0.000 0.000 0.245 102 D C -0.690 175.660 176.300 0.083 0.000 1.009 102 D CA -0.065 54.020 54.000 0.142 0.000 0.870 102 D CB 2.003 42.921 40.800 0.196 0.000 1.251 102 D HN 0.630 nan 8.370 nan 0.000 0.460 103 L N 0.754 122.016 121.223 0.065 0.000 2.354 103 L HA 0.574 4.914 4.340 -0.000 0.000 0.269 103 L C 1.107 178.016 176.870 0.065 0.000 1.005 103 L CA -1.020 53.865 54.840 0.076 0.000 0.819 103 L CB 2.016 44.123 42.059 0.081 0.000 1.311 103 L HN 0.338 nan 8.230 nan 0.000 0.423 104 G N 0.249 109.105 108.800 0.095 0.000 2.516 104 G HA2 0.162 4.122 3.960 -0.000 0.000 0.276 104 G HA3 0.162 4.122 3.960 -0.000 0.000 0.276 104 G C 0.696 175.659 174.900 0.105 0.000 1.390 104 G CA -0.280 44.864 45.100 0.073 0.000 1.050 104 G HN 0.641 nan 8.290 nan 0.000 0.519 105 S N 0.153 115.905 115.700 0.086 0.000 2.515 105 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 105 S C 1.686 176.446 174.600 0.266 0.000 0.987 105 S CA 1.190 59.464 58.200 0.124 0.000 0.936 105 S CB -0.087 63.146 63.200 0.055 0.000 0.766 105 S HN 0.770 nan 8.310 nan 0.000 0.528 106 D N -1.341 119.200 120.400 0.235 0.000 2.350 106 D HA -0.073 4.566 4.640 -0.000 0.000 0.213 106 D C -0.009 176.511 176.300 0.366 0.000 1.031 106 D CA 0.042 54.162 54.000 0.199 0.000 0.861 106 D CB -0.170 40.693 40.800 0.105 0.000 0.926 106 D HN 0.401 nan 8.370 nan 0.000 0.520 107 W N 0.861 122.223 121.300 0.103 0.000 1.619 107 W HA -0.196 4.464 4.660 -0.000 0.000 0.250 107 W C 0.307 176.964 176.519 0.229 0.000 1.014 107 W CA -0.515 56.937 57.345 0.178 0.000 0.427 107 W CB -2.069 27.428 29.460 0.062 0.000 2.027 107 W HN -0.011 nan 8.180 nan 0.000 1.216 108 R N 0.399 121.098 120.500 0.331 0.000 2.637 108 R HA 0.423 4.762 4.340 -0.000 0.000 0.269 108 R C 0.536 176.928 176.300 0.153 0.000 1.089 108 R CA -1.020 55.215 56.100 0.225 0.000 1.177 108 R CB 0.307 30.689 30.300 0.138 0.000 1.091 108 R HN -0.092 nan 8.270 nan 0.000 0.540 109 L N 1.478 122.760 121.223 0.097 0.000 2.482 109 L HA -0.019 4.321 4.340 -0.000 0.000 0.273 109 L C 0.393 177.288 176.870 0.042 0.000 1.228 109 L CA 1.055 55.923 54.840 0.048 0.000 0.827 109 L CB 0.388 42.455 42.059 0.013 0.000 1.099 109 L HN 0.631 nan 8.230 nan 0.000 0.494 110 L N 1.657 122.898 121.223 0.030 0.000 2.966 110 L HA 0.392 4.732 4.340 -0.000 0.000 0.262 110 L C 0.281 177.144 176.870 -0.011 0.000 1.068 110 L CA -0.286 54.568 54.840 0.022 0.000 1.004 110 L CB 0.386 42.472 42.059 0.044 0.000 1.629 110 L HN 0.665 nan 8.230 nan 0.000 0.542 111 R N -0.244 120.243 120.500 -0.022 0.000 2.687 111 R HA 0.521 4.861 4.340 -0.000 0.000 0.265 111 R C -1.467 174.739 176.300 -0.158 0.000 1.048 111 R CA -0.291 55.728 56.100 -0.135 0.000 0.884 111 R CB 1.758 31.946 30.300 -0.187 0.000 1.258 111 R HN -0.022 nan 8.270 nan 0.000 0.469 112 G N 1.541 110.175 108.800 -0.276 0.000 2.432 112 G HA2 0.617 4.577 3.960 -0.000 0.000 0.331 112 G HA3 0.617 4.577 3.960 -0.000 0.000 0.331 112 G C -1.821 172.849 174.900 -0.384 0.000 1.170 112 G CA -0.290 44.704 45.100 -0.178 0.000 0.943 112 G HN 0.353 nan 8.290 nan 0.000 0.483 113 Y N 0.341 120.664 120.300 0.038 0.000 2.406 113 Y HA 0.588 5.138 4.550 -0.000 0.000 0.340 113 Y C -0.305 175.621 175.900 0.043 0.000 0.975 113 Y CA -0.974 57.148 58.100 0.037 0.000 1.056 113 Y CB 2.679 41.163 38.460 0.040 0.000 1.210 113 Y HN 0.392 nan 8.280 nan 0.000 0.448 114 L N 5.872 127.191 121.223 0.159 0.000 2.620 114 L HA 0.386 4.726 4.340 -0.000 0.000 0.261 114 L C -1.780 175.196 176.870 0.177 0.000 0.978 114 L CA -0.257 54.646 54.840 0.105 0.000 0.897 114 L CB 1.342 43.443 42.059 0.070 0.000 1.207 114 L HN 0.914 nan 8.230 nan 0.000 0.425 115 Q N 2.900 122.736 119.800 0.061 0.000 2.423 115 Q HA 0.684 5.024 4.340 -0.000 0.000 0.278 115 Q C -1.895 174.108 176.000 0.003 0.000 1.097 115 Q CA -0.842 55.072 55.803 0.185 0.000 0.809 115 Q CB 2.810 31.651 28.738 0.172 0.000 1.391 115 Q HN 0.371 nan 8.270 nan 0.000 0.428 116 F N 0.235 120.316 119.950 0.218 0.000 2.546 116 F HA 0.829 5.356 4.527 -0.000 0.000 0.320 116 F C -0.383 175.583 175.800 0.277 0.000 1.076 116 F CA -0.777 57.379 58.000 0.260 0.000 0.928 116 F CB 2.499 41.700 39.000 0.334 0.000 1.189 116 F HN 0.801 nan 8.300 nan 0.000 0.465 117 A N 1.959 125.041 122.820 0.437 0.000 2.422 117 A HA 0.682 5.002 4.320 -0.000 0.000 0.302 117 A C -2.394 175.413 177.584 0.372 0.000 1.041 117 A CA -0.602 51.650 52.037 0.358 0.000 0.708 117 A CB 1.068 20.201 19.000 0.223 0.000 1.257 117 A HN 0.647 nan 8.150 nan 0.000 0.414 118 Y N 1.771 122.156 120.300 0.141 0.000 2.331 118 Y HA 0.471 5.020 4.550 -0.000 0.000 0.334 118 Y C 0.472 176.374 175.900 0.002 0.000 0.960 118 Y CA -0.871 57.241 58.100 0.020 0.000 1.130 118 Y CB 0.969 39.331 38.460 -0.163 0.000 1.164 118 Y HN 0.925 nan 8.280 nan 0.000 0.458 119 E N 3.732 123.709 120.200 -0.372 0.000 3.413 119 E HA -0.230 4.120 4.350 -0.000 0.000 0.300 119 E C 1.076 177.589 176.600 -0.145 0.000 0.891 119 E CA 1.194 57.361 56.400 -0.389 0.000 1.050 119 E CB -1.617 27.729 29.700 -0.591 0.000 1.534 119 E HN 1.337 nan 8.360 nan 0.000 0.436 120 G N -0.047 108.735 108.800 -0.029 0.000 2.234 120 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.235 120 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.235 120 G C 0.346 175.271 174.900 0.042 0.000 0.997 120 G CA 0.439 45.549 45.100 0.016 0.000 0.623 120 G HN 0.284 nan 8.290 nan 0.000 0.514 121 R N 0.874 121.399 120.500 0.042 0.000 2.536 121 R HA 0.502 4.842 4.340 -0.000 0.000 0.279 121 R C -0.696 175.704 176.300 0.166 0.000 1.001 121 R CA -0.861 55.289 56.100 0.082 0.000 1.027 121 R CB 0.605 30.939 30.300 0.057 0.000 1.096 121 R HN 0.116 nan 8.270 nan 0.000 0.502 122 D N 0.997 121.490 120.400 0.156 0.000 2.488 122 D HA -0.093 4.547 4.640 -0.000 0.000 0.238 122 D C -0.117 176.341 176.300 0.263 0.000 1.138 122 D CA 0.680 54.794 54.000 0.191 0.000 0.873 122 D CB 0.437 41.317 40.800 0.132 0.000 1.183 122 D HN 0.448 nan 8.370 nan 0.000 0.458 123 Y N 2.395 122.794 120.300 0.166 0.000 2.740 123 Y HA 0.418 4.968 4.550 -0.000 0.000 0.257 123 Y C -0.004 175.933 175.900 0.061 0.000 1.064 123 Y CA 0.002 58.184 58.100 0.137 0.000 1.351 123 Y CB 0.602 39.170 38.460 0.180 0.000 1.439 123 Y HN 0.423 nan 8.280 nan 0.000 0.488 124 I N 0.618 121.191 120.570 0.005 0.000 2.743 124 I HA 0.634 4.804 4.170 -0.000 0.000 0.292 124 I C -1.935 174.366 176.117 0.306 0.000 1.343 124 I CA -0.743 60.522 61.300 -0.058 0.000 1.038 124 I CB 1.835 39.566 38.000 -0.448 0.000 1.311 124 I HN 0.162 nan 8.210 nan 0.000 0.426 125 A N 6.020 129.063 122.820 0.373 0.000 2.539 125 A HA 0.749 5.069 4.320 -0.000 0.000 0.296 125 A C -1.932 175.953 177.584 0.501 0.000 1.073 125 A CA -0.580 51.738 52.037 0.469 0.000 0.700 125 A CB 1.723 20.892 19.000 0.283 0.000 1.296 125 A HN 0.668 nan 8.150 nan 0.000 0.405 126 L N 1.866 123.291 121.223 0.338 0.000 2.331 126 L HA 0.307 4.647 4.340 -0.000 0.000 0.278 126 L C 0.144 176.949 176.870 -0.109 0.000 1.106 126 L CA -0.131 54.623 54.840 -0.142 0.000 0.824 126 L CB 0.189 42.094 42.059 -0.257 0.000 1.142 126 L HN 0.714 nan 8.230 nan 0.000 0.443 127 N N 3.114 121.704 118.700 -0.184 0.000 2.354 127 N HA 0.020 4.759 4.740 -0.000 0.000 0.246 127 N C 0.854 176.270 175.510 -0.157 0.000 1.285 127 N CA -0.336 52.641 53.050 -0.122 0.000 0.925 127 N CB 0.496 38.918 38.487 -0.108 0.000 1.174 127 N HN 0.601 nan 8.380 nan 0.000 0.478 128 E N 0.589 120.710 120.200 -0.131 0.000 2.130 128 E HA -0.222 4.127 4.350 -0.000 0.000 0.196 128 E C 0.782 177.298 176.600 -0.139 0.000 0.998 128 E CA 1.379 57.687 56.400 -0.153 0.000 0.806 128 E CB -0.116 29.517 29.700 -0.112 0.000 0.738 128 E HN 0.596 nan 8.360 nan 0.000 0.459 129 D N -0.076 120.252 120.400 -0.121 0.000 2.310 129 D HA -0.173 4.467 4.640 -0.000 0.000 0.212 129 D C 0.945 177.168 176.300 -0.128 0.000 0.965 129 D CA 0.230 54.166 54.000 -0.108 0.000 0.879 129 D CB -0.098 40.648 40.800 -0.091 0.000 0.921 129 D HN 0.023 nan 8.370 nan 0.000 0.510 130 L N -1.462 119.656 121.223 -0.175 0.000 4.291 130 L HA -0.241 4.099 4.340 -0.000 0.000 0.413 130 L C 0.835 177.585 176.870 -0.200 0.000 1.162 130 L CA 0.823 55.550 54.840 -0.188 0.000 0.961 130 L CB -2.148 39.841 42.059 -0.117 0.000 2.095 130 L HN 0.306 nan 8.230 nan 0.000 0.838 131 K N -2.062 118.202 120.400 -0.227 0.000 2.511 131 K HA 0.291 4.610 4.320 -0.000 0.000 0.206 131 K C 0.748 177.201 176.600 -0.245 0.000 1.333 131 K CA 0.859 57.037 56.287 -0.182 0.000 0.957 131 K CB 1.187 33.629 32.500 -0.095 0.000 1.172 131 K HN 0.458 nan 8.250 nan 0.000 0.547 132 T N -1.380 112.992 114.554 -0.302 0.000 2.924 132 T HA 0.534 4.883 4.350 -0.000 0.000 0.291 132 T C -0.696 173.770 174.700 -0.391 0.000 1.045 132 T CA -0.860 61.088 62.100 -0.253 0.000 1.015 132 T CB 1.401 70.216 68.868 -0.088 0.000 1.103 132 T HN 0.074 nan 8.240 nan 0.000 0.496 133 W N -0.041 121.293 121.300 0.056 0.000 2.941 133 W HA 0.665 5.325 4.660 -0.000 0.000 0.352 133 W C -0.249 176.275 176.519 0.009 0.000 1.368 133 W CA -0.729 56.646 57.345 0.050 0.000 1.232 133 W CB 1.374 30.869 29.460 0.058 0.000 1.586 133 W HN 0.614 nan 8.180 nan 0.000 0.649 134 T N 1.404 116.138 114.554 0.300 0.000 3.170 134 T HA 0.535 4.885 4.350 -0.000 0.000 0.315 134 T C -1.123 173.605 174.700 0.046 0.000 0.967 134 T CA -0.567 61.609 62.100 0.127 0.000 1.024 134 T CB 0.792 69.721 68.868 0.103 0.000 1.018 134 T HN 0.499 nan 8.240 nan 0.000 0.449 135 A N 2.180 124.975 122.820 -0.042 0.000 2.253 135 A HA 0.782 5.102 4.320 -0.000 0.000 0.316 135 A C 1.470 178.975 177.584 -0.131 0.000 1.327 135 A CA -0.239 51.691 52.037 -0.178 0.000 0.917 135 A CB 0.322 19.157 19.000 -0.276 0.000 1.162 135 A HN 1.031 nan 8.150 nan 0.000 0.535 136 A N 2.809 125.557 122.820 -0.120 0.000 1.903 136 A HA -0.036 4.283 4.320 -0.000 0.000 0.219 136 A C 0.936 178.509 177.584 -0.018 0.000 1.191 136 A CA 2.467 54.486 52.037 -0.031 0.000 0.638 136 A CB -0.570 18.448 19.000 0.031 0.000 0.823 136 A HN 0.972 nan 8.150 nan 0.000 0.451 137 D N -5.437 114.932 120.400 -0.052 0.000 2.867 137 D HA 0.428 5.068 4.640 -0.000 0.000 0.308 137 D C 0.819 177.067 176.300 -0.086 0.000 1.202 137 D CA -0.639 53.354 54.000 -0.011 0.000 1.035 137 D CB -0.097 40.768 40.800 0.108 0.000 1.427 137 D HN -0.150 nan 8.370 nan 0.000 0.570 138 M N 0.047 119.609 119.600 -0.064 0.000 2.059 138 M HA -0.051 4.428 4.480 -0.000 0.000 0.259 138 M C 2.219 178.377 176.300 -0.236 0.000 1.072 138 M CA 2.246 57.470 55.300 -0.126 0.000 1.117 138 M CB -1.606 30.942 32.600 -0.086 0.000 1.320 138 M HN 0.708 nan 8.290 nan 0.000 0.408 139 A N 0.306 122.954 122.820 -0.287 0.000 1.903 139 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 139 A C 2.383 179.638 177.584 -0.548 0.000 1.191 139 A CA 2.722 54.442 52.037 -0.529 0.000 0.638 139 A CB -1.142 17.395 19.000 -0.771 0.000 0.823 139 A HN 0.550 nan 8.150 nan 0.000 0.451 140 A N -1.309 121.247 122.820 -0.440 0.000 1.978 140 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 140 A C 2.088 179.305 177.584 -0.612 0.000 1.170 140 A CA 1.673 53.205 52.037 -0.841 0.000 0.636 140 A CB -0.465 17.985 19.000 -0.917 0.000 0.810 140 A HN 0.595 nan 8.150 nan 0.000 0.448 141 Q N -0.097 119.456 119.800 -0.412 0.000 2.002 141 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 141 Q C 2.191 177.981 176.000 -0.349 0.000 0.988 141 Q CA 1.795 57.411 55.803 -0.311 0.000 0.843 141 Q CB -0.567 28.043 28.738 -0.213 0.000 0.908 141 Q HN 0.779 nan 8.270 nan 0.000 0.420 142 I N 0.652 120.986 120.570 -0.393 0.000 2.113 142 I HA -0.336 3.834 4.170 -0.000 0.000 0.242 142 I C 2.393 178.258 176.117 -0.421 0.000 1.064 142 I CA 1.679 62.758 61.300 -0.368 0.000 1.320 142 I CB -0.702 37.031 38.000 -0.445 0.000 1.028 142 I HN 0.204 nan 8.210 nan 0.000 0.406 143 T N 0.098 114.287 114.554 -0.609 0.000 2.684 143 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 143 T C 2.004 176.193 174.700 -0.852 0.000 1.036 143 T CA 1.628 63.274 62.100 -0.756 0.000 1.148 143 T CB -0.327 67.998 68.868 -0.904 0.000 0.863 143 T HN 0.307 nan 8.240 nan 0.000 0.436 144 R N 0.627 120.709 120.500 -0.697 0.000 2.080 144 R HA -0.115 4.225 4.340 -0.000 0.000 0.236 144 R C 2.600 178.750 176.300 -0.251 0.000 1.137 144 R CA 1.726 57.516 56.100 -0.516 0.000 0.943 144 R CB -0.160 29.957 30.300 -0.305 0.000 0.846 144 R HN 0.177 nan 8.270 nan 0.000 0.431 145 R N 0.830 121.217 120.500 -0.189 0.000 2.094 145 R HA -0.205 4.135 4.340 -0.000 0.000 0.239 145 R C 2.287 178.575 176.300 -0.019 0.000 1.137 145 R CA 2.356 58.412 56.100 -0.074 0.000 0.943 145 R CB -0.228 30.022 30.300 -0.083 0.000 0.850 145 R HN 0.170 nan 8.270 nan 0.000 0.433 146 K N -0.944 119.424 120.400 -0.054 0.000 2.063 146 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 146 K C 1.593 178.332 176.600 0.231 0.000 1.048 146 K CA 1.744 58.065 56.287 0.057 0.000 0.928 146 K CB -0.214 32.302 32.500 0.025 0.000 0.713 146 K HN 0.236 nan 8.250 nan 0.000 0.442 147 W N 1.852 123.073 121.300 -0.131 0.000 2.519 147 W HA -0.006 4.654 4.660 -0.000 0.000 0.266 147 W C 1.684 178.242 176.519 0.066 0.000 1.253 147 W CA 0.580 57.864 57.345 -0.103 0.000 1.274 147 W CB -0.329 28.875 29.460 -0.428 0.000 1.114 147 W HN 0.292 nan 8.180 nan 0.000 0.596 148 E N -0.217 120.153 120.200 0.284 0.000 2.033 148 E HA -0.179 4.171 4.350 -0.000 0.000 0.189 148 E C 1.834 178.548 176.600 0.191 0.000 0.979 148 E CA 0.933 57.504 56.400 0.286 0.000 0.802 148 E CB -0.519 29.314 29.700 0.222 0.000 0.763 148 E HN 0.290 nan 8.360 nan 0.000 0.449 149 Q N 0.415 120.297 119.800 0.137 0.000 2.515 149 Q HA -0.088 4.252 4.340 -0.000 0.000 0.215 149 Q C 1.563 177.621 176.000 0.096 0.000 0.983 149 Q CA 1.215 57.077 55.803 0.097 0.000 0.905 149 Q CB 0.054 28.834 28.738 0.070 0.000 0.961 149 Q HN 0.139 nan 8.270 nan 0.000 0.503 150 S N -2.408 113.366 115.700 0.124 0.000 2.629 150 S HA 0.264 4.734 4.470 -0.000 0.000 0.236 150 S C 1.238 175.893 174.600 0.093 0.000 1.010 150 S CA 0.138 58.392 58.200 0.090 0.000 0.981 150 S CB 0.786 64.034 63.200 0.081 0.000 0.919 150 S HN 0.398 nan 8.310 nan 0.000 0.514 151 G N 1.457 110.342 108.800 0.142 0.000 2.280 151 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.282 151 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.282 151 G C 1.147 176.142 174.900 0.158 0.000 1.000 151 G CA 0.330 45.520 45.100 0.150 0.000 0.751 151 G HN 1.358 nan 8.290 nan 0.000 0.515 152 A N -0.338 122.578 122.820 0.160 0.000 2.093 152 A HA 0.146 4.466 4.320 -0.000 0.000 0.222 152 A C 2.824 180.571 177.584 0.271 0.000 1.162 152 A CA 2.461 54.550 52.037 0.085 0.000 0.655 152 A CB -0.721 18.225 19.000 -0.090 0.000 0.805 152 A HN 1.852 nan 8.150 nan 0.000 0.461 153 A N -0.121 122.987 122.820 0.479 0.000 1.883 153 A HA -0.210 4.109 4.320 -0.000 0.000 0.217 153 A C 1.871 179.566 177.584 0.185 0.000 1.186 153 A CA 1.792 54.078 52.037 0.416 0.000 0.624 153 A CB -0.561 18.542 19.000 0.171 0.000 0.822 153 A HN 0.648 nan 8.150 nan 0.000 0.444 154 E N -1.375 118.898 120.200 0.121 0.000 2.058 154 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 154 E C 1.979 178.610 176.600 0.051 0.000 0.997 154 E CA 1.491 57.931 56.400 0.065 0.000 0.801 154 E CB -0.365 29.369 29.700 0.057 0.000 0.746 154 E HN 0.850 nan 8.360 nan 0.000 0.450 155 H N -0.081 118.937 119.070 -0.088 0.000 2.319 155 H HA -0.211 4.345 4.556 -0.000 0.000 0.297 155 H C 1.564 176.777 175.328 -0.191 0.000 1.097 155 H CA 1.903 57.828 56.048 -0.206 0.000 1.285 155 H CB -0.376 29.147 29.762 -0.398 0.000 1.368 155 H HN 0.224 nan 8.280 nan 0.000 0.495 156 Y N 0.711 120.911 120.300 -0.166 0.000 2.200 156 Y HA -0.103 4.447 4.550 -0.000 0.000 0.290 156 Y C 2.821 178.693 175.900 -0.047 0.000 1.137 156 Y CA 1.505 59.514 58.100 -0.151 0.000 1.163 156 Y CB -0.436 38.037 38.460 0.022 0.000 0.988 156 Y HN 0.219 nan 8.280 nan 0.000 0.518 157 K N 0.507 120.960 120.400 0.087 0.000 2.063 157 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 157 K C 2.290 178.898 176.600 0.014 0.000 1.048 157 K CA 1.335 57.640 56.287 0.030 0.000 0.928 157 K CB -0.346 32.157 32.500 0.004 0.000 0.713 157 K HN 0.258 nan 8.250 nan 0.000 0.442 158 A N 0.629 123.456 122.820 0.012 0.000 1.865 158 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 158 A C 2.128 179.736 177.584 0.040 0.000 1.191 158 A CA 1.777 53.828 52.037 0.023 0.000 0.623 158 A CB -1.138 17.886 19.000 0.040 0.000 0.826 158 A HN 0.630 nan 8.150 nan 0.000 0.444 159 Y N 0.477 120.724 120.300 -0.089 0.000 2.145 159 Y HA -0.164 4.386 4.550 -0.000 0.000 0.286 159 Y C 1.981 177.881 175.900 0.001 0.000 1.145 159 Y CA 1.838 59.904 58.100 -0.057 0.000 1.148 159 Y CB -0.476 37.907 38.460 -0.129 0.000 0.981 159 Y HN 0.206 nan 8.280 nan 0.000 0.507 160 L N 0.106 121.233 121.223 -0.160 0.000 2.042 160 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 160 L C 2.257 179.011 176.870 -0.193 0.000 1.076 160 L CA 2.061 56.764 54.840 -0.228 0.000 0.749 160 L CB -0.490 41.551 42.059 -0.029 0.000 0.893 160 L HN 0.315 nan 8.230 nan 0.000 0.432 161 E N -0.878 119.256 120.200 -0.111 0.000 2.385 161 E HA -0.010 4.339 4.350 -0.000 0.000 0.194 161 E C 1.693 178.244 176.600 -0.082 0.000 1.013 161 E CA 0.520 56.871 56.400 -0.081 0.000 0.866 161 E CB 0.154 29.827 29.700 -0.045 0.000 0.832 161 E HN 0.540 nan 8.360 nan 0.000 0.500 162 G N 1.111 109.859 108.800 -0.087 0.000 2.606 162 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.213 162 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.213 162 G C 1.086 175.955 174.900 -0.052 0.000 2.020 162 G CA 0.068 45.139 45.100 -0.047 0.000 0.814 162 G HN 0.123 nan 8.290 nan 0.000 0.685 163 E N -0.556 119.662 120.200 0.030 0.000 2.164 163 E HA -0.285 4.064 4.350 -0.000 0.000 0.206 163 E C 2.398 179.073 176.600 0.125 0.000 1.032 163 E CA 1.698 58.222 56.400 0.206 0.000 0.832 163 E CB -0.354 29.559 29.700 0.356 0.000 0.742 163 E HN 0.334 nan 8.360 nan 0.000 0.460 164 c N -0.401 118.005 118.600 -0.323 0.000 2.413 164 c HA -0.145 4.425 4.570 -0.000 0.000 0.277 164 c C 2.664 176.702 174.090 -0.086 0.000 1.228 164 c CA 1.308 57.468 56.329 -0.283 0.000 1.731 164 c CB -0.909 41.305 42.510 -0.493 0.000 2.042 164 c HN 0.418 nan 8.230 nan 0.000 0.468 165 V N 0.487 120.302 119.914 -0.164 0.000 2.379 165 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 165 V C 2.482 178.337 176.094 -0.399 0.000 1.044 165 V CA 2.217 64.346 62.300 -0.284 0.000 1.036 165 V CB -0.913 30.750 31.823 -0.265 0.000 0.664 165 V HN 0.630 nan 8.190 nan 0.000 0.453 166 E N -0.720 119.360 120.200 -0.201 0.000 2.058 166 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 166 E C 2.062 178.487 176.600 -0.291 0.000 0.997 166 E CA 2.098 58.365 56.400 -0.222 0.000 0.801 166 E CB -0.176 29.407 29.700 -0.195 0.000 0.746 166 E HN 0.722 nan 8.360 nan 0.000 0.450 167 W N 0.527 121.715 121.300 -0.187 0.000 2.418 167 W HA -0.096 4.564 4.660 -0.000 0.000 0.292 167 W C 2.206 178.466 176.519 -0.432 0.000 1.213 167 W CA 0.273 57.411 57.345 -0.346 0.000 1.283 167 W CB -0.527 28.794 29.460 -0.231 0.000 1.119 167 W HN 0.218 nan 8.180 nan 0.000 0.542 168 L N 0.152 121.399 121.223 0.040 0.000 2.042 168 L HA -0.241 4.098 4.340 -0.000 0.000 0.210 168 L C 2.143 178.956 176.870 -0.094 0.000 1.076 168 L CA 2.169 57.035 54.840 0.043 0.000 0.749 168 L CB -1.358 40.673 42.059 -0.047 0.000 0.893 168 L HN 0.163 nan 8.230 nan 0.000 0.432 169 H N -1.087 117.897 119.070 -0.143 0.000 2.290 169 H HA -0.229 4.326 4.556 -0.000 0.000 0.298 169 H C 2.317 177.603 175.328 -0.070 0.000 1.087 169 H CA 1.322 57.319 56.048 -0.085 0.000 1.291 169 H CB 0.001 29.821 29.762 0.096 0.000 1.369 169 H HN 0.316 nan 8.280 nan 0.000 0.492 170 R N 0.813 121.280 120.500 -0.055 0.000 2.103 170 R HA -0.236 4.103 4.340 -0.000 0.000 0.234 170 R C 1.826 178.109 176.300 -0.029 0.000 1.132 170 R CA 2.008 58.022 56.100 -0.144 0.000 0.925 170 R CB -1.003 29.053 30.300 -0.406 0.000 0.842 170 R HN 0.267 nan 8.270 nan 0.000 0.430 171 Y N 0.494 120.855 120.300 0.102 0.000 2.081 171 Y HA -0.210 4.340 4.550 -0.000 0.000 0.280 171 Y C 2.198 177.973 175.900 -0.208 0.000 1.163 171 Y CA 1.193 59.332 58.100 0.065 0.000 1.135 171 Y CB -1.055 37.458 38.460 0.088 0.000 0.970 171 Y HN 0.078 nan 8.280 nan 0.000 0.498 172 L N 0.311 121.460 121.223 -0.123 0.000 2.081 172 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 172 L C 2.129 178.923 176.870 -0.127 0.000 1.080 172 L CA 1.716 56.363 54.840 -0.323 0.000 0.754 172 L CB -0.990 40.643 42.059 -0.711 0.000 0.893 172 L HN 0.209 nan 8.230 nan 0.000 0.433 173 K N -0.945 119.472 120.400 0.029 0.000 2.211 173 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 173 K C 1.635 178.235 176.600 -0.001 0.000 1.050 173 K CA 1.071 57.405 56.287 0.078 0.000 0.945 173 K CB -0.059 32.499 32.500 0.095 0.000 0.732 173 K HN 0.397 nan 8.250 nan 0.000 0.451 174 N N -0.118 118.565 118.700 -0.029 0.000 2.409 174 N HA -0.036 4.704 4.740 -0.000 0.000 0.174 174 N C 1.487 176.857 175.510 -0.234 0.000 1.037 174 N CA 0.761 53.805 53.050 -0.011 0.000 0.898 174 N CB 0.187 38.792 38.487 0.198 0.000 1.010 174 N HN 0.158 nan 8.380 nan 0.000 0.445 175 G N 0.520 108.963 108.800 -0.594 0.000 3.279 175 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.230 175 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.230 175 G C 0.385 175.027 174.900 -0.430 0.000 1.230 175 G CA -0.377 44.154 45.100 -0.949 0.000 0.891 175 G HN 0.312 nan 8.290 nan 0.000 0.518 176 N N 0.542 119.109 118.700 -0.222 0.000 2.715 176 N HA 0.347 5.087 4.740 -0.000 0.000 0.254 176 N C 1.209 176.680 175.510 -0.065 0.000 1.306 176 N CA 0.081 53.075 53.050 -0.094 0.000 0.956 176 N CB 0.331 38.798 38.487 -0.032 0.000 1.296 176 N HN 0.392 nan 8.380 nan 0.000 0.512 177 A N -0.887 121.873 122.820 -0.099 0.000 1.621 177 A HA 0.039 4.359 4.320 -0.000 0.000 0.212 177 A C 1.712 179.291 177.584 -0.008 0.000 1.760 177 A CA -0.028 51.991 52.037 -0.030 0.000 1.251 177 A CB -0.194 18.807 19.000 0.001 0.000 1.168 177 A HN 0.230 nan 8.150 nan 0.000 0.463 178 T N -0.688 113.841 114.554 -0.041 0.000 3.035 178 T HA 0.149 4.499 4.350 -0.000 0.000 0.259 178 T C 1.542 176.275 174.700 0.055 0.000 1.078 178 T CA 1.495 63.619 62.100 0.040 0.000 1.132 178 T CB -0.253 68.698 68.868 0.138 0.000 0.900 178 T HN 0.127 nan 8.240 nan 0.000 0.480 179 L N 0.676 121.883 121.223 -0.028 0.000 2.253 179 L HA 0.399 4.738 4.340 -0.000 0.000 0.205 179 L C 1.459 178.380 176.870 0.085 0.000 1.078 179 L CA 0.699 55.564 54.840 0.043 0.000 0.805 179 L CB -0.309 41.710 42.059 -0.066 0.000 0.963 179 L HN 0.197 nan 8.230 nan 0.000 0.459 180 L N 1.364 122.613 121.223 0.043 0.000 3.168 180 L HA 0.024 4.364 4.340 -0.000 0.000 0.253 180 L C -0.013 176.912 176.870 0.092 0.000 1.384 180 L CA 0.419 55.306 54.840 0.077 0.000 1.131 180 L CB -1.248 40.843 42.059 0.054 0.000 1.552 180 L HN 0.263 nan 8.230 nan 0.000 0.431 181 R N -0.207 120.368 120.500 0.125 0.000 2.710 181 R HA 0.605 4.945 4.340 -0.000 0.000 0.270 181 R C -0.636 175.778 176.300 0.191 0.000 1.021 181 R CA -0.666 55.523 56.100 0.148 0.000 0.889 181 R CB 2.377 32.771 30.300 0.157 0.000 1.243 181 R HN 0.107 nan 8.270 nan 0.000 0.464 182 T N -1.588 113.078 114.554 0.187 0.000 3.293 182 T HA 0.259 4.609 4.350 -0.000 0.000 0.320 182 T C -1.265 173.585 174.700 0.249 0.000 0.995 182 T CA -1.050 61.170 62.100 0.201 0.000 1.041 182 T CB 1.342 70.259 68.868 0.081 0.000 1.058 182 T HN 0.354 nan 8.240 nan 0.000 0.453 183 D N 3.209 123.821 120.400 0.353 0.000 2.277 183 D HA 0.331 4.970 4.640 -0.000 0.000 0.249 183 D C 0.024 176.519 176.300 0.324 0.000 1.134 183 D CA -0.182 54.001 54.000 0.304 0.000 0.863 183 D CB 1.665 42.647 40.800 0.304 0.000 1.143 183 D HN 0.557 nan 8.370 nan 0.000 0.458 184 S N 3.345 119.190 115.700 0.241 0.000 2.523 184 S HA 0.254 4.724 4.470 -0.000 0.000 0.275 184 S C -2.047 172.647 174.600 0.157 0.000 1.281 184 S CA -1.111 57.220 58.200 0.219 0.000 1.050 184 S CB 1.093 64.389 63.200 0.160 0.000 0.937 184 S HN 0.362 nan 8.310 nan 0.000 0.492 185 P HA 0.092 nan 4.420 nan 0.000 0.271 185 P C -0.631 176.730 177.300 0.101 0.000 1.220 185 P CA -0.384 62.764 63.100 0.081 0.000 0.768 185 P CB 0.543 32.097 31.700 -0.244 0.000 0.848 186 K N 2.797 123.298 120.400 0.168 0.000 2.143 186 K HA 0.608 4.927 4.320 -0.000 0.000 0.272 186 K C -0.840 175.869 176.600 0.183 0.000 1.001 186 K CA -0.497 55.884 56.287 0.156 0.000 0.915 186 K CB 1.432 34.032 32.500 0.168 0.000 1.047 186 K HN 0.571 nan 8.250 nan 0.000 0.458 187 A N 3.292 126.207 122.820 0.158 0.000 2.435 187 A HA 0.776 5.095 4.320 -0.000 0.000 0.296 187 A C -1.223 176.503 177.584 0.237 0.000 1.147 187 A CA -0.551 51.570 52.037 0.140 0.000 0.775 187 A CB 1.046 20.064 19.000 0.030 0.000 1.340 187 A HN 1.082 nan 8.150 nan 0.000 0.427 188 H N -2.182 116.988 119.070 0.167 0.000 2.938 188 H HA 0.485 5.040 4.556 -0.000 0.000 0.273 188 H C -2.250 173.234 175.328 0.260 0.000 1.380 188 H CA -0.581 55.574 56.048 0.177 0.000 1.314 188 H CB -0.005 29.840 29.762 0.137 0.000 1.880 188 H HN 0.624 nan 8.280 nan 0.000 0.489 189 V N 1.530 121.675 119.914 0.385 0.000 2.881 189 V HA 0.633 4.753 4.120 -0.000 0.000 0.316 189 V C 0.402 176.692 176.094 0.327 0.000 1.070 189 V CA -0.128 62.404 62.300 0.385 0.000 0.976 189 V CB 1.703 33.801 31.823 0.458 0.000 1.038 189 V HN 1.033 nan 8.190 nan 0.000 0.446 190 T N -0.847 113.747 114.554 0.066 0.000 2.893 190 T HA 0.579 4.929 4.350 -0.000 0.000 0.293 190 T C -0.962 173.246 174.700 -0.819 0.000 1.027 190 T CA -0.646 61.242 62.100 -0.353 0.000 0.988 190 T CB 1.395 70.064 68.868 -0.331 0.000 1.043 190 T HN 0.727 nan 8.240 nan 0.000 0.461 191 H N 1.626 119.913 119.070 -1.305 0.000 2.527 191 H HA 0.509 5.064 4.556 -0.000 0.000 0.321 191 H C -0.613 174.210 175.328 -0.841 0.000 1.087 191 H CA -0.108 55.229 56.048 -1.186 0.000 1.337 191 H CB 0.427 29.392 29.762 -1.328 0.000 1.440 191 H HN 0.608 nan 8.280 nan 0.000 0.490 192 H N 5.852 124.504 119.070 -0.696 0.000 2.840 192 H HA 0.203 4.759 4.556 -0.000 0.000 0.340 192 H C -2.610 172.475 175.328 -0.406 0.000 1.004 192 H CA -2.301 53.508 56.048 -0.397 0.000 1.288 192 H CB 1.722 31.304 29.762 -0.300 0.000 1.607 192 H HN 0.648 nan 8.280 nan 0.000 0.522 193 P HA 0.022 nan 4.420 nan 0.000 0.267 193 P C 0.676 177.923 177.300 -0.089 0.000 1.209 193 P CA -0.075 62.982 63.100 -0.073 0.000 0.763 193 P CB 1.644 33.347 31.700 0.004 0.000 0.816 194 R N 2.966 123.400 120.500 -0.110 0.000 2.257 194 R HA 0.152 4.492 4.340 -0.000 0.000 0.195 194 R C 0.689 176.946 176.300 -0.072 0.000 0.921 194 R CA 1.334 57.372 56.100 -0.103 0.000 1.069 194 R CB 0.181 30.395 30.300 -0.143 0.000 1.115 194 R HN 0.615 nan 8.270 nan 0.000 0.571 195 S N -1.714 113.952 115.700 -0.057 0.000 3.636 195 S HA 0.283 4.752 4.470 -0.000 0.000 0.304 195 S C -1.408 173.178 174.600 -0.024 0.000 1.165 195 S CA -0.881 57.296 58.200 -0.039 0.000 1.244 195 S CB 0.225 63.400 63.200 -0.042 0.000 1.621 195 S HN -0.043 nan 8.310 nan 0.000 0.537 196 K N 1.907 122.296 120.400 -0.019 0.000 2.262 196 K HA 0.553 4.872 4.320 -0.000 0.000 0.288 196 K C 1.085 177.681 176.600 -0.006 0.000 1.090 196 K CA 0.754 57.036 56.287 -0.009 0.000 0.918 196 K CB -0.359 32.136 32.500 -0.007 0.000 1.139 196 K HN 1.443 nan 8.250 nan 0.000 0.462 197 G N 2.727 111.527 108.800 0.001 0.000 2.189 197 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.267 197 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.267 197 G C -0.096 174.805 174.900 0.003 0.000 0.975 197 G CA 0.627 45.733 45.100 0.010 0.000 0.644 197 G HN 0.582 nan 8.290 nan 0.000 0.537 198 E N -0.770 119.417 120.200 -0.021 0.000 2.232 198 E HA 0.712 5.062 4.350 -0.000 0.000 0.264 198 E C 0.298 176.845 176.600 -0.088 0.000 0.973 198 E CA -0.368 55.999 56.400 -0.056 0.000 0.849 198 E CB 2.569 32.225 29.700 -0.072 0.000 1.198 198 E HN 0.774 nan 8.360 nan 0.000 0.407 199 V N -2.345 117.472 119.914 -0.162 0.000 3.103 199 V HA 0.735 4.855 4.120 -0.000 0.000 0.311 199 V C -0.831 175.054 176.094 -0.348 0.000 1.322 199 V CA -0.920 61.211 62.300 -0.281 0.000 1.063 199 V CB 1.725 33.281 31.823 -0.444 0.000 1.090 199 V HN 0.827 nan 8.190 nan 0.000 0.462 200 T N -0.032 114.266 114.554 -0.428 0.000 2.879 200 T HA 0.773 5.123 4.350 -0.000 0.000 0.290 200 T C -0.852 173.570 174.700 -0.463 0.000 0.993 200 T CA -0.445 61.423 62.100 -0.387 0.000 0.975 200 T CB 1.151 69.875 68.868 -0.241 0.000 0.981 200 T HN 0.788 nan 8.240 nan 0.000 0.439 201 L N 2.442 123.354 121.223 -0.518 0.000 2.309 201 L HA 0.706 5.046 4.340 -0.000 0.000 0.282 201 L C 0.332 177.092 176.870 -0.183 0.000 1.036 201 L CA -0.957 53.619 54.840 -0.439 0.000 0.806 201 L CB 1.537 43.214 42.059 -0.637 0.000 1.220 201 L HN 0.561 nan 8.230 nan 0.000 0.429 202 R N 2.093 122.643 120.500 0.084 0.000 2.371 202 R HA 0.331 4.671 4.340 -0.000 0.000 0.312 202 R C -1.176 175.387 176.300 0.438 0.000 0.980 202 R CA -0.292 55.931 56.100 0.206 0.000 0.867 202 R CB 1.173 31.557 30.300 0.140 0.000 1.163 202 R HN 0.691 nan 8.270 nan 0.000 0.492 203 c N 6.503 125.395 118.600 0.486 0.000 2.464 203 c HA 0.447 5.017 4.570 -0.000 0.000 0.370 203 c C -0.825 173.308 174.090 0.071 0.000 1.267 203 c CA -0.514 55.931 56.329 0.193 0.000 1.781 203 c CB -0.918 41.477 42.510 -0.191 0.000 2.431 203 c HN 0.826 nan 8.230 nan 0.000 0.556 204 W N 4.601 125.821 121.300 -0.134 0.000 2.478 204 W HA 0.595 5.255 4.660 -0.000 0.000 0.318 204 W C -0.026 176.419 176.519 -0.122 0.000 1.062 204 W CA -0.410 56.853 57.345 -0.136 0.000 1.210 204 W CB 1.306 30.509 29.460 -0.429 0.000 1.325 204 W HN 0.894 nan 8.180 nan 0.000 0.496 205 A N 4.910 127.882 122.820 0.252 0.000 2.304 205 A HA 0.907 5.227 4.320 -0.000 0.000 0.314 205 A C -1.298 176.587 177.584 0.502 0.000 1.187 205 A CA -0.541 51.652 52.037 0.260 0.000 0.810 205 A CB 0.546 19.588 19.000 0.069 0.000 1.183 205 A HN 0.699 nan 8.150 nan 0.000 0.487 206 L N 1.201 122.696 121.223 0.453 0.000 2.371 206 L HA 0.721 5.060 4.340 -0.000 0.000 0.262 206 L C 1.041 178.092 176.870 0.301 0.000 1.006 206 L CA -0.337 54.732 54.840 0.382 0.000 0.818 206 L CB 2.135 44.396 42.059 0.337 0.000 1.354 206 L HN 1.210 nan 8.230 nan 0.000 0.415 207 G N 1.731 110.608 108.800 0.129 0.000 2.323 207 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.292 207 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.292 207 G C -0.511 174.493 174.900 0.173 0.000 1.040 207 G CA 0.659 45.812 45.100 0.088 0.000 0.942 207 G HN 0.534 nan 8.290 nan 0.000 0.506 208 F N -1.578 118.447 119.950 0.125 0.000 2.556 208 F HA 0.905 5.432 4.527 -0.000 0.000 0.327 208 F C -0.490 175.501 175.800 0.319 0.000 1.059 208 F CA -2.964 55.088 58.000 0.087 0.000 0.953 208 F CB 1.519 40.390 39.000 -0.216 0.000 1.227 208 F HN 0.271 nan 8.300 nan 0.000 0.478 209 Y N 2.609 123.176 120.300 0.444 0.000 2.474 209 Y HA 0.497 5.047 4.550 -0.000 0.000 0.326 209 Y C -3.022 173.151 175.900 0.454 0.000 1.160 209 Y CA -2.621 55.743 58.100 0.439 0.000 1.056 209 Y CB 2.133 40.785 38.460 0.320 0.000 1.330 209 Y HN 0.548 nan 8.280 nan 0.000 0.447 210 P HA 0.149 nan 4.420 nan 0.000 0.274 210 P C -0.074 177.336 177.300 0.185 0.000 1.264 210 P CA 0.664 63.527 63.100 -0.394 0.000 0.795 210 P CB 0.801 32.208 31.700 -0.488 0.000 1.064 211 A N -0.400 122.315 122.820 -0.174 0.000 2.066 211 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 211 A C 0.507 178.125 177.584 0.057 0.000 1.157 211 A CA 0.902 52.750 52.037 -0.314 0.000 0.670 211 A CB -1.366 16.888 19.000 -1.244 0.000 0.804 211 A HN 0.532 nan 8.150 nan 0.000 0.453 212 D N -0.716 119.683 120.400 -0.002 0.000 2.493 212 D HA 0.450 5.090 4.640 -0.000 0.000 0.240 212 D C -0.326 176.026 176.300 0.086 0.000 1.142 212 D CA 1.066 55.066 54.000 0.001 0.000 0.872 212 D CB 0.768 41.532 40.800 -0.060 0.000 1.173 212 D HN 0.378 nan 8.370 nan 0.000 0.467 213 I N 0.450 121.024 120.570 0.007 0.000 2.961 213 I HA 0.271 4.441 4.170 -0.000 0.000 0.303 213 I C -1.523 174.561 176.117 -0.055 0.000 1.505 213 I CA -0.285 60.981 61.300 -0.057 0.000 0.964 213 I CB 2.134 39.875 38.000 -0.432 0.000 1.348 213 I HN 0.246 nan 8.210 nan 0.000 0.508 214 T N 5.758 120.302 114.554 -0.017 0.000 2.928 214 T HA 0.624 4.974 4.350 -0.000 0.000 0.296 214 T C -1.359 173.384 174.700 0.071 0.000 1.000 214 T CA -0.407 61.720 62.100 0.044 0.000 0.989 214 T CB 1.530 70.453 68.868 0.091 0.000 1.005 214 T HN 0.199 nan 8.240 nan 0.000 0.442 215 L N 3.515 124.747 121.223 0.015 0.000 2.346 215 L HA 0.864 5.204 4.340 -0.000 0.000 0.274 215 L C 0.412 177.282 176.870 0.000 0.000 1.007 215 L CA -0.367 54.448 54.840 -0.042 0.000 0.818 215 L CB 1.755 43.769 42.059 -0.074 0.000 1.284 215 L HN 0.952 nan 8.230 nan 0.000 0.424 216 T N -2.074 112.437 114.554 -0.072 0.000 2.932 216 T HA 0.567 4.917 4.350 -0.000 0.000 0.318 216 T C -1.424 173.200 174.700 -0.125 0.000 1.265 216 T CA -0.747 61.358 62.100 0.008 0.000 1.036 216 T CB 0.851 69.791 68.868 0.122 0.000 1.209 216 T HN 0.320 nan 8.240 nan 0.000 0.484 217 W N 1.150 122.510 121.300 0.099 0.000 2.573 217 W HA 0.613 5.273 4.660 -0.000 0.000 0.326 217 W C 0.064 176.661 176.519 0.129 0.000 1.049 217 W CA -0.520 56.899 57.345 0.125 0.000 1.220 217 W CB 1.938 31.484 29.460 0.144 0.000 1.373 217 W HN 0.651 nan 8.180 nan 0.000 0.507 218 Q N 2.908 122.936 119.800 0.381 0.000 2.353 218 Q HA 0.524 4.864 4.340 -0.000 0.000 0.268 218 Q C -1.379 174.707 176.000 0.143 0.000 1.045 218 Q CA -1.330 54.604 55.803 0.219 0.000 0.811 218 Q CB 2.694 31.502 28.738 0.117 0.000 1.305 218 Q HN 0.344 nan 8.270 nan 0.000 0.447 219 L N 3.917 125.142 121.223 0.003 0.000 2.384 219 L HA 0.417 4.757 4.340 -0.000 0.000 0.261 219 L C -1.212 175.573 176.870 -0.140 0.000 1.024 219 L CA -0.009 54.672 54.840 -0.266 0.000 0.899 219 L CB 0.311 42.166 42.059 -0.341 0.000 1.243 219 L HN 0.631 nan 8.230 nan 0.000 0.449 220 N N 3.949 122.583 118.700 -0.109 0.000 2.765 220 N HA -0.170 4.570 4.740 -0.000 0.000 0.254 220 N C 0.993 176.493 175.510 -0.018 0.000 1.094 220 N CA 1.051 54.067 53.050 -0.056 0.000 0.680 220 N CB -1.183 37.269 38.487 -0.058 0.000 0.902 220 N HN 1.166 nan 8.380 nan 0.000 0.557 221 G N 0.166 108.967 108.800 0.000 0.000 2.674 221 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.236 221 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.236 221 G C 0.005 174.923 174.900 0.031 0.000 1.178 221 G CA 1.136 46.246 45.100 0.017 0.000 0.721 221 G HN 0.863 nan 8.290 nan 0.000 0.515 222 E N 1.978 122.194 120.200 0.026 0.000 2.376 222 E HA 0.455 4.805 4.350 -0.000 0.000 0.266 222 E C -0.228 176.413 176.600 0.069 0.000 1.009 222 E CA -0.186 56.238 56.400 0.040 0.000 0.902 222 E CB 0.715 30.434 29.700 0.031 0.000 0.972 222 E HN 0.580 nan 8.360 nan 0.000 0.439 223 E N 2.808 123.055 120.200 0.078 0.000 2.338 223 E HA 0.081 4.430 4.350 -0.000 0.000 0.272 223 E C -0.332 176.341 176.600 0.123 0.000 1.029 223 E CA -0.601 55.866 56.400 0.111 0.000 0.872 223 E CB 0.846 30.603 29.700 0.095 0.000 1.015 223 E HN 0.426 nan 8.360 nan 0.000 0.417 224 L N 3.990 125.320 121.223 0.179 0.000 2.387 224 L HA 0.079 4.419 4.340 -0.000 0.000 0.267 224 L C 1.006 177.966 176.870 0.150 0.000 1.197 224 L CA 0.363 55.307 54.840 0.173 0.000 1.070 224 L CB -0.749 41.452 42.059 0.237 0.000 1.349 224 L HN 0.533 nan 8.230 nan 0.000 0.422 225 T N -0.789 113.827 114.554 0.103 0.000 3.327 225 T HA 0.380 4.730 4.350 -0.000 0.000 0.241 225 T C 0.285 175.023 174.700 0.063 0.000 0.907 225 T CA -0.444 61.705 62.100 0.081 0.000 0.931 225 T CB 0.142 69.044 68.868 0.057 0.000 1.112 225 T HN 0.387 nan 8.240 nan 0.000 0.589 226 Q N 0.520 120.361 119.800 0.068 0.000 2.443 226 Q HA 0.345 4.685 4.340 -0.000 0.000 0.258 226 Q C -1.080 174.947 176.000 0.044 0.000 0.967 226 Q CA -0.023 55.809 55.803 0.048 0.000 0.951 226 Q CB 1.042 29.804 28.738 0.040 0.000 1.459 226 Q HN 0.242 nan 8.270 nan 0.000 0.415 227 D N 0.807 121.225 120.400 0.030 0.000 3.070 227 D HA -0.196 4.444 4.640 -0.000 0.000 0.210 227 D C -0.534 175.774 176.300 0.013 0.000 1.103 227 D CA 1.437 55.446 54.000 0.014 0.000 0.980 227 D CB -0.860 39.942 40.800 0.003 0.000 1.100 227 D HN 0.600 nan 8.370 nan 0.000 0.423 228 M N 0.445 120.073 119.600 0.046 0.000 2.342 228 M HA 0.310 4.790 4.480 -0.000 0.000 0.332 228 M C -0.617 175.735 176.300 0.087 0.000 1.166 228 M CA -0.157 55.190 55.300 0.077 0.000 1.086 228 M CB 1.054 33.742 32.600 0.147 0.000 1.541 228 M HN -0.254 nan 8.290 nan 0.000 0.462 229 E N 4.349 124.632 120.200 0.138 0.000 2.145 229 E HA 0.443 4.793 4.350 -0.000 0.000 0.270 229 E C -0.996 175.704 176.600 0.167 0.000 0.906 229 E CA -0.222 56.282 56.400 0.174 0.000 0.761 229 E CB 1.715 31.588 29.700 0.289 0.000 1.116 229 E HN 0.741 nan 8.360 nan 0.000 0.408 230 L N 1.351 122.547 121.223 -0.045 0.000 2.849 230 L HA 0.667 5.007 4.340 -0.000 0.000 0.230 230 L C -0.202 176.306 176.870 -0.604 0.000 1.589 230 L CA -1.149 53.557 54.840 -0.222 0.000 1.664 230 L CB 1.080 43.059 42.059 -0.135 0.000 2.392 230 L HN 0.240 nan 8.230 nan 0.000 0.586 231 V N 0.299 119.891 119.914 -0.537 0.000 2.841 231 V HA 0.098 4.217 4.120 -0.000 0.000 0.251 231 V C -1.339 174.538 176.094 -0.363 0.000 1.757 231 V CA -0.851 61.088 62.300 -0.601 0.000 0.865 231 V CB 1.729 32.837 31.823 -1.191 0.000 1.254 231 V HN 0.630 nan 8.190 nan 0.000 0.483 232 E N 3.438 123.504 120.200 -0.222 0.000 2.529 232 E HA 0.124 4.474 4.350 -0.000 0.000 0.259 232 E C 0.503 177.046 176.600 -0.095 0.000 0.966 232 E CA 0.487 56.812 56.400 -0.125 0.000 0.937 232 E CB 0.640 30.293 29.700 -0.079 0.000 0.923 232 E HN 0.803 nan 8.360 nan 0.000 0.468 233 T N 4.700 119.233 114.554 -0.034 0.000 2.905 233 T HA 0.071 4.421 4.350 -0.000 0.000 0.299 233 T C 0.497 175.257 174.700 0.100 0.000 1.024 233 T CA 0.297 62.432 62.100 0.058 0.000 1.151 233 T CB 0.044 68.970 68.868 0.096 0.000 0.987 233 T HN 0.303 nan 8.240 nan 0.000 0.535 234 R N 3.395 123.980 120.500 0.142 0.000 2.807 234 R HA 0.609 4.949 4.340 -0.000 0.000 0.276 234 R C -3.081 173.324 176.300 0.175 0.000 0.979 234 R CA -2.514 53.683 56.100 0.160 0.000 0.928 234 R CB 0.482 30.816 30.300 0.056 0.000 1.191 234 R HN 0.259 nan 8.270 nan 0.000 0.471 235 P HA 0.031 nan 4.420 nan 0.000 0.276 235 P C -0.208 176.936 177.300 -0.259 0.000 1.243 235 P CA -0.108 62.767 63.100 -0.375 0.000 0.768 235 P CB 1.546 33.062 31.700 -0.307 0.000 0.856 236 A N 3.626 126.243 122.820 -0.338 0.000 2.119 236 A HA 0.213 4.533 4.320 -0.000 0.000 0.217 236 A C 1.743 179.228 177.584 -0.166 0.000 1.153 236 A CA 1.400 53.328 52.037 -0.181 0.000 0.692 236 A CB -1.236 17.662 19.000 -0.169 0.000 0.799 236 A HN 0.693 nan 8.150 nan 0.000 0.458 237 G N -0.178 108.479 108.800 -0.239 0.000 2.194 237 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.236 237 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.236 237 G C 0.490 175.290 174.900 -0.167 0.000 0.987 237 G CA 0.845 45.841 45.100 -0.174 0.000 0.635 237 G HN 0.803 nan 8.290 nan 0.000 0.520 238 D N 0.004 120.290 120.400 -0.191 0.000 2.398 238 D HA 0.419 5.058 4.640 -0.000 0.000 0.210 238 D C 1.730 177.911 176.300 -0.199 0.000 1.094 238 D CA 0.908 54.817 54.000 -0.153 0.000 0.839 238 D CB -0.150 40.583 40.800 -0.111 0.000 0.963 238 D HN 1.591 nan 8.370 nan 0.000 0.506 239 G N 0.289 108.901 108.800 -0.314 0.000 2.278 239 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.210 239 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.210 239 G C 0.596 175.216 174.900 -0.466 0.000 1.000 239 G CA 0.250 45.126 45.100 -0.372 0.000 0.635 239 G HN 0.740 nan 8.290 nan 0.000 0.495 240 T N -1.109 113.217 114.554 -0.380 0.000 2.810 240 T HA 0.779 5.128 4.350 -0.000 0.000 0.277 240 T C -0.042 174.300 174.700 -0.598 0.000 0.973 240 T CA -0.337 61.605 62.100 -0.264 0.000 0.949 240 T CB 1.766 70.557 68.868 -0.127 0.000 1.075 240 T HN 0.480 nan 8.240 nan 0.000 0.537 241 F N -0.579 119.026 119.950 -0.574 0.000 2.650 241 F HA 0.601 5.128 4.527 -0.000 0.000 0.320 241 F C 0.017 175.157 175.800 -1.100 0.000 1.091 241 F CA -0.980 56.546 58.000 -0.790 0.000 0.962 241 F CB 2.400 40.936 39.000 -0.774 0.000 1.363 241 F HN 0.651 nan 8.300 nan 0.000 0.482 242 Q N 0.830 120.456 119.800 -0.289 0.000 2.501 242 Q HA 0.716 5.056 4.340 -0.000 0.000 0.288 242 Q C -1.553 174.592 176.000 0.242 0.000 1.051 242 Q CA -1.374 54.477 55.803 0.079 0.000 0.788 242 Q CB 3.879 32.727 28.738 0.184 0.000 1.469 242 Q HN 0.554 nan 8.270 nan 0.000 0.416 243 K N 0.891 121.463 120.400 0.288 0.000 2.660 243 K HA 0.457 4.776 4.320 -0.000 0.000 0.285 243 K C -2.114 174.476 176.600 -0.018 0.000 0.997 243 K CA -0.606 55.706 56.287 0.041 0.000 0.861 243 K CB 1.868 34.437 32.500 0.114 0.000 1.469 243 K HN 0.820 nan 8.250 nan 0.000 0.395 244 W N 0.926 122.068 121.300 -0.263 0.000 3.363 244 W HA 0.766 5.425 4.660 -0.000 0.000 0.306 244 W C -2.010 174.368 176.519 -0.235 0.000 1.253 244 W CA -0.953 56.134 57.345 -0.429 0.000 1.195 244 W CB 1.170 29.956 29.460 -1.124 0.000 1.366 244 W HN 0.714 nan 8.180 nan 0.000 0.551 245 A N 2.300 125.359 122.820 0.398 0.000 2.374 245 A HA 0.879 5.198 4.320 -0.000 0.000 0.317 245 A C -0.614 177.380 177.584 0.684 0.000 1.094 245 A CA -0.492 51.838 52.037 0.487 0.000 0.765 245 A CB 1.779 20.973 19.000 0.323 0.000 1.268 245 A HN 0.999 nan 8.150 nan 0.000 0.438 246 S N -0.299 115.704 115.700 0.505 0.000 2.579 246 S HA 0.861 5.331 4.470 -0.000 0.000 0.272 246 S C -0.652 173.843 174.600 -0.175 0.000 1.141 246 S CA -0.152 58.124 58.200 0.128 0.000 0.843 246 S CB 1.185 64.376 63.200 -0.015 0.000 1.122 246 S HN 2.060 nan 8.310 nan 0.000 0.468 247 V N -1.569 118.019 119.914 -0.543 0.000 3.114 247 V HA 0.872 4.992 4.120 -0.000 0.000 0.308 247 V C -0.380 175.417 176.094 -0.495 0.000 1.168 247 V CA -0.982 61.009 62.300 -0.514 0.000 1.015 247 V CB 1.327 32.715 31.823 -0.726 0.000 1.050 247 V HN 1.400 nan 8.190 nan 0.000 0.433 248 V N -0.027 119.668 119.914 -0.364 0.000 2.320 248 V HA 0.722 4.842 4.120 -0.000 0.000 0.265 248 V C -0.137 175.729 176.094 -0.380 0.000 1.048 248 V CA -0.405 61.704 62.300 -0.318 0.000 0.865 248 V CB 0.542 32.251 31.823 -0.190 0.000 1.043 248 V HN 0.697 nan 8.190 nan 0.000 0.474 249 V N 7.053 126.682 119.914 -0.475 0.000 2.370 249 V HA 0.396 4.516 4.120 -0.000 0.000 0.283 249 V C -2.161 173.802 176.094 -0.218 0.000 1.023 249 V CA -2.050 59.944 62.300 -0.510 0.000 0.857 249 V CB 1.774 33.107 31.823 -0.816 0.000 0.985 249 V HN 0.721 nan 8.190 nan 0.000 0.443 250 P HA -0.032 nan 4.420 nan 0.000 0.256 250 P C -0.121 177.194 177.300 0.026 0.000 1.173 250 P CA -0.112 62.979 63.100 -0.015 0.000 0.768 250 P CB 0.150 31.868 31.700 0.029 0.000 0.758 251 L N 4.262 125.504 121.223 0.032 0.000 2.628 251 L HA 0.058 4.397 4.340 -0.000 0.000 0.292 251 L C 1.516 178.442 176.870 0.093 0.000 1.250 251 L CA 2.251 57.144 54.840 0.088 0.000 0.892 251 L CB -1.090 41.021 42.059 0.088 0.000 1.138 251 L HN 0.798 nan 8.230 nan 0.000 0.502 252 G N 3.089 111.961 108.800 0.120 0.000 2.268 252 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.240 252 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.240 252 G C 0.753 175.725 174.900 0.120 0.000 1.010 252 G CA 0.298 45.459 45.100 0.101 0.000 0.618 252 G HN 0.573 nan 8.290 nan 0.000 0.516 253 K N 0.909 121.395 120.400 0.144 0.000 2.675 253 K HA 0.394 4.714 4.320 -0.000 0.000 0.213 253 K C 1.404 178.172 176.600 0.281 0.000 1.074 253 K CA 0.129 56.528 56.287 0.187 0.000 1.172 253 K CB 0.752 33.369 32.500 0.195 0.000 0.927 253 K HN 0.449 nan 8.250 nan 0.000 0.471 254 E N 0.934 121.292 120.200 0.263 0.000 2.023 254 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 254 E C 1.601 178.428 176.600 0.378 0.000 1.003 254 E CA 1.375 57.977 56.400 0.336 0.000 0.809 254 E CB 0.090 30.061 29.700 0.451 0.000 0.755 254 E HN 0.149 nan 8.360 nan 0.000 0.449 255 Q N 0.388 120.351 119.800 0.272 0.000 2.297 255 Q HA -0.116 4.223 4.340 -0.000 0.000 0.208 255 Q C 0.972 177.086 176.000 0.190 0.000 0.981 255 Q CA 0.922 56.854 55.803 0.215 0.000 0.876 255 Q CB -0.553 28.260 28.738 0.125 0.000 0.921 255 Q HN 0.280 nan 8.270 nan 0.000 0.446 256 N N -0.405 118.404 118.700 0.181 0.000 2.501 256 N HA -0.012 4.727 4.740 -0.000 0.000 0.195 256 N C -0.897 174.487 175.510 -0.209 0.000 1.213 256 N CA 0.301 53.344 53.050 -0.013 0.000 0.864 256 N CB 0.062 38.502 38.487 -0.078 0.000 0.999 256 N HN 0.209 nan 8.380 nan 0.000 0.454 257 Y N -0.955 119.456 120.300 0.186 0.000 2.386 257 Y HA 0.399 4.949 4.550 -0.000 0.000 0.334 257 Y C 0.029 176.181 175.900 0.421 0.000 1.002 257 Y CA -1.211 57.062 58.100 0.288 0.000 1.068 257 Y CB 1.751 40.343 38.460 0.219 0.000 1.203 257 Y HN -0.151 nan 8.280 nan 0.000 0.443 258 T N -0.707 114.147 114.554 0.501 0.000 2.909 258 T HA 0.695 5.045 4.350 -0.000 0.000 0.299 258 T C -0.820 173.865 174.700 -0.026 0.000 1.073 258 T CA -0.908 61.337 62.100 0.242 0.000 0.999 258 T CB 1.032 69.960 68.868 0.101 0.000 1.098 258 T HN 0.850 nan 8.240 nan 0.000 0.477 259 c N 2.865 121.190 118.600 -0.458 0.000 2.396 259 c HA 0.905 5.475 4.570 -0.000 0.000 0.321 259 c C 0.035 173.858 174.090 -0.444 0.000 1.233 259 c CA -1.057 54.841 56.329 -0.717 0.000 1.440 259 c CB 0.818 42.420 42.510 -1.512 0.000 2.110 259 c HN 1.135 nan 8.230 nan 0.000 0.473 260 R N 2.873 123.148 120.500 -0.375 0.000 2.500 260 R HA 0.740 5.080 4.340 -0.000 0.000 0.277 260 R C -1.180 174.796 176.300 -0.539 0.000 1.026 260 R CA -0.751 55.065 56.100 -0.474 0.000 1.058 260 R CB 0.780 30.709 30.300 -0.619 0.000 1.078 260 R HN 0.633 nan 8.270 nan 0.000 0.509 261 V N 3.307 122.894 119.914 -0.544 0.000 2.305 261 V HA 0.236 4.356 4.120 -0.000 0.000 0.275 261 V C -1.043 174.845 176.094 -0.343 0.000 1.020 261 V CA -0.842 61.233 62.300 -0.374 0.000 0.811 261 V CB 0.143 31.820 31.823 -0.243 0.000 1.031 261 V HN 0.553 nan 8.190 nan 0.000 0.439 262 Y N 3.394 123.642 120.300 -0.086 0.000 2.336 262 Y HA 0.659 5.209 4.550 -0.000 0.000 0.335 262 Y C 0.320 176.209 175.900 -0.020 0.000 1.046 262 Y CA -0.108 57.960 58.100 -0.054 0.000 1.198 262 Y CB 0.743 39.167 38.460 -0.060 0.000 1.182 262 Y HN 0.740 nan 8.280 nan 0.000 0.502 263 H N 1.235 120.309 119.070 0.005 0.000 3.087 263 H HA 0.172 4.728 4.556 -0.000 0.000 0.348 263 H C 0.465 175.775 175.328 -0.031 0.000 1.092 263 H CA -0.846 55.164 56.048 -0.063 0.000 1.285 263 H CB 1.323 30.999 29.762 -0.145 0.000 1.875 263 H HN 0.731 nan 8.280 nan 0.000 0.512 264 E N 2.590 122.450 120.200 -0.567 0.000 2.065 264 E HA -0.210 4.140 4.350 -0.000 0.000 0.201 264 E C 1.728 178.176 176.600 -0.253 0.000 1.016 264 E CA 1.477 57.654 56.400 -0.373 0.000 0.818 264 E CB -0.534 28.936 29.700 -0.384 0.000 0.749 264 E HN 0.687 nan 8.360 nan 0.000 0.453 265 G N 0.931 109.544 108.800 -0.311 0.000 2.615 265 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.213 265 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.213 265 G C 0.375 175.337 174.900 0.103 0.000 1.135 265 G CA 0.014 45.128 45.100 0.025 0.000 0.772 265 G HN 0.062 nan 8.290 nan 0.000 0.542 266 L N 0.435 121.712 121.223 0.090 0.000 2.292 266 L HA 0.421 4.761 4.340 -0.000 0.000 0.284 266 L C -0.977 175.914 176.870 0.036 0.000 1.065 266 L CA -2.131 52.756 54.840 0.079 0.000 0.806 266 L CB 1.819 43.928 42.059 0.084 0.000 1.175 266 L HN -0.142 nan 8.230 nan 0.000 0.431 267 P HA -0.138 nan 4.420 nan 0.000 0.213 267 P C -0.954 176.356 177.300 0.016 0.000 1.170 267 P CA 1.212 64.324 63.100 0.021 0.000 0.902 267 P CB 0.224 31.936 31.700 0.021 0.000 0.789 268 E N -2.487 117.721 120.200 0.013 0.000 2.390 268 E HA 0.470 4.820 4.350 -0.000 0.000 0.277 268 E C -3.025 173.569 176.600 -0.010 0.000 0.939 268 E CA -2.804 53.602 56.400 0.010 0.000 0.769 268 E CB 0.757 30.460 29.700 0.006 0.000 1.251 268 E HN -0.208 nan 8.360 nan 0.000 0.450 269 P HA -0.042 nan 4.420 nan 0.000 0.264 269 P C -0.707 176.495 177.300 -0.163 0.000 1.179 269 P CA 0.291 63.305 63.100 -0.144 0.000 0.763 269 P CB 0.387 31.956 31.700 -0.218 0.000 0.806 270 L N 2.356 123.457 121.223 -0.203 0.000 2.375 270 L HA 0.357 4.697 4.340 -0.000 0.000 0.271 270 L C 0.528 177.285 176.870 -0.188 0.000 1.107 270 L CA 0.035 54.786 54.840 -0.148 0.000 0.806 270 L CB 0.888 42.880 42.059 -0.112 0.000 1.146 270 L HN 0.316 nan 8.230 nan 0.000 0.447 271 T N 3.964 118.447 114.554 -0.119 0.000 2.809 271 T HA 0.622 4.972 4.350 -0.000 0.000 0.284 271 T C -0.374 174.286 174.700 -0.067 0.000 0.992 271 T CA -0.435 61.599 62.100 -0.110 0.000 0.957 271 T CB 1.075 69.901 68.868 -0.069 0.000 0.942 271 T HN 0.261 nan 8.240 nan 0.000 0.439 272 L N 2.745 123.915 121.223 -0.088 0.000 2.323 272 L HA 0.775 5.115 4.340 -0.000 0.000 0.265 272 L C 0.037 176.935 176.870 0.047 0.000 1.012 272 L CA -1.044 53.783 54.840 -0.022 0.000 0.820 272 L CB 2.358 44.388 42.059 -0.049 0.000 1.334 272 L HN 0.396 nan 8.230 nan 0.000 0.427 273 R N 0.336 120.931 120.500 0.158 0.000 2.680 273 R HA 0.182 4.522 4.340 -0.000 0.000 0.269 273 R C -1.598 174.929 176.300 0.378 0.000 1.026 273 R CA -0.712 55.559 56.100 0.284 0.000 0.889 273 R CB 2.177 32.602 30.300 0.209 0.000 1.241 273 R HN 0.732 nan 8.270 nan 0.000 0.463 274 W N 3.960 125.395 121.300 0.224 0.000 2.347 274 W HA 0.000 4.660 4.660 -0.000 0.000 0.333 274 W C -0.893 175.690 176.519 0.106 0.000 1.383 274 W CA 0.340 57.792 57.345 0.178 0.000 1.283 274 W CB 0.585 30.157 29.460 0.188 0.000 1.253 274 W HN 0.509 nan 8.180 nan 0.000 0.563 275 E N 8.277 128.313 120.200 -0.272 0.000 2.173 275 E HA 0.176 4.526 4.350 -0.000 0.000 0.249 275 E C -1.687 174.014 176.600 -1.498 0.000 0.923 275 E CA -1.712 54.285 56.400 -0.672 0.000 0.754 275 E CB 0.928 30.486 29.700 -0.237 0.000 1.177 275 E HN 0.267 nan 8.360 nan 0.000 0.430 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.410 63.100 -1.150 0.000 0.800 276 P CB 0.000 31.282 31.700 -0.697 0.000 0.726