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 3bbo_1_E DATA FIRST_RESID 4 DATA SEQUENCE HLYKTSTSST RNGAVQVKSN PRNNLISGQR RCGKGRNARG IITARHRGGG DATA SEQUENCE HKRLYRKIDF RRNEKDIYGK IVTIEYDPNR NAYICLIHYG DGEKRYILHP DATA SEQUENCE RGAIIGDTIV SGTEVPIKMG NALPLTDMPL GTAIHNIEIT LGRGGQLARA DATA SEQUENCE AGAVAKLIAK EGKSATLKLP SGEVRLISKN CSATVGQVGN VGVNQKRLGR DATA SEQUENCE AGSKRWLGKR PVVRGVVMNP VDHPHGGGEG RAPIGRKSPT TPWGYPALGR DATA SEQUENCE RSRKRNKYSD NFIIRR 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.381 175.328 0.088 0.000 0.993 4 H CA 0.000 56.093 56.048 0.075 0.000 1.023 4 H CB 0.000 29.800 29.762 0.063 0.000 1.292 5 L N 0.053 121.359 121.223 0.137 0.000 3.284 5 L HA 0.267 4.606 4.340 -0.002 0.000 0.294 5 L C -0.504 176.347 176.870 -0.032 0.000 1.183 5 L CA 0.015 54.854 54.840 -0.002 0.000 1.056 5 L CB 0.470 42.543 42.059 0.023 0.000 1.513 5 L HN 0.296 nan 8.230 nan 0.000 0.601 6 Y N 0.211 120.537 120.300 0.043 0.000 2.699 6 Y HA 0.465 5.014 4.550 -0.002 0.000 0.326 6 Y C 0.773 176.721 175.900 0.079 0.000 1.141 6 Y CA -1.274 56.854 58.100 0.047 0.000 1.246 6 Y CB 0.494 38.977 38.460 0.038 0.000 1.426 6 Y HN -0.264 nan 8.280 nan 0.000 0.559 7 K N 0.078 120.620 120.400 0.237 0.000 2.143 7 K HA 0.119 4.438 4.320 -0.002 0.000 0.239 7 K C 0.159 176.840 176.600 0.135 0.000 1.048 7 K CA 0.778 57.155 56.287 0.150 0.000 0.867 7 K CB -0.352 32.213 32.500 0.109 0.000 1.088 7 K HN 0.845 nan 8.250 nan 0.000 0.510 8 T N -2.127 112.478 114.554 0.086 0.000 3.357 8 T HA -0.182 4.167 4.350 -0.002 0.000 0.422 8 T C 0.211 174.937 174.700 0.043 0.000 0.768 8 T CA 0.651 62.784 62.100 0.055 0.000 2.153 8 T CB -1.748 67.153 68.868 0.056 0.000 1.688 8 T HN 0.528 nan 8.240 nan 0.000 0.659 9 S N 1.855 117.562 115.700 0.011 0.000 2.566 9 S HA 0.445 4.914 4.470 -0.002 0.000 0.280 9 S C 1.038 175.578 174.600 -0.099 0.000 1.343 9 S CA 0.106 58.251 58.200 -0.091 0.000 1.036 9 S CB 0.428 63.419 63.200 -0.347 0.000 0.866 9 S HN 1.458 nan 8.310 nan 0.000 0.526 10 T N 2.715 117.204 114.554 -0.109 0.000 2.779 10 T HA 0.341 4.690 4.350 -0.002 0.000 0.296 10 T C 0.134 174.778 174.700 -0.093 0.000 0.938 10 T CA -0.757 61.298 62.100 -0.076 0.000 1.119 10 T CB 0.377 69.216 68.868 -0.050 0.000 0.891 10 T HN 0.436 nan 8.240 nan 0.000 0.526 11 S N 3.171 118.832 115.700 -0.066 0.000 2.537 11 S HA 0.299 4.768 4.470 -0.002 0.000 0.286 11 S C 0.428 174.999 174.600 -0.049 0.000 1.299 11 S CA -0.627 57.538 58.200 -0.058 0.000 1.067 11 S CB 0.657 63.833 63.200 -0.039 0.000 0.864 11 S HN 0.870 nan 8.310 nan 0.000 0.494 12 S N 2.847 118.520 115.700 -0.046 0.000 2.640 12 S HA 0.378 4.848 4.470 -0.002 0.000 0.320 12 S C 0.055 174.641 174.600 -0.023 0.000 1.097 12 S CA -0.965 57.216 58.200 -0.032 0.000 1.092 12 S CB 0.218 63.400 63.200 -0.031 0.000 0.988 12 S HN 0.792 nan 8.310 nan 0.000 0.470 13 T N 3.449 117.992 114.554 -0.018 0.000 2.793 13 T HA 0.197 4.546 4.350 -0.002 0.000 0.289 13 T C 0.676 175.370 174.700 -0.010 0.000 0.956 13 T CA -0.570 61.522 62.100 -0.013 0.000 1.177 13 T CB -0.237 68.624 68.868 -0.011 0.000 0.897 13 T HN 0.823 nan 8.240 nan 0.000 0.533 14 R N 3.626 124.120 120.500 -0.009 0.000 2.863 14 R HA 0.163 4.502 4.340 -0.002 0.000 0.273 14 R C 0.084 176.381 176.300 -0.005 0.000 1.057 14 R CA -0.819 55.277 56.100 -0.006 0.000 1.191 14 R CB 0.222 30.518 30.300 -0.006 0.000 1.104 14 R HN 0.558 nan 8.270 nan 0.000 0.519 15 N N -0.796 117.902 118.700 -0.004 0.000 2.381 15 N HA 0.092 4.832 4.740 -0.002 0.000 0.241 15 N C 0.580 176.088 175.510 -0.004 0.000 1.279 15 N CA 1.050 54.099 53.050 -0.003 0.000 0.896 15 N CB 1.212 39.698 38.487 -0.002 0.000 1.118 15 N HN 0.869 nan 8.380 nan 0.000 0.438 16 G N -1.191 107.606 108.800 -0.004 0.000 3.989 16 G HA2 0.227 4.186 3.960 -0.002 0.000 0.183 16 G HA3 0.227 4.186 3.960 -0.002 0.000 0.183 16 G C -0.489 174.408 174.900 -0.005 0.000 0.892 16 G CA 0.408 45.506 45.100 -0.005 0.000 0.914 16 G HN 0.816 nan 8.290 nan 0.000 0.347 17 A N -0.057 122.760 122.820 -0.005 0.000 3.306 17 A HA 0.740 5.059 4.320 -0.002 0.000 0.236 17 A C 1.086 178.666 177.584 -0.006 0.000 1.182 17 A CA 0.777 52.810 52.037 -0.006 0.000 1.024 17 A CB -0.408 18.588 19.000 -0.007 0.000 1.384 17 A HN 1.538 nan 8.150 nan 0.000 0.751 18 V N -0.732 119.179 119.914 -0.005 0.000 0.635 18 V HA -0.359 3.760 4.120 -0.002 0.000 0.092 18 V C 0.887 176.979 176.094 -0.003 0.000 1.463 18 V CA 2.457 64.754 62.300 -0.004 0.000 3.271 18 V CB -1.550 30.270 31.823 -0.005 0.000 0.530 18 V HN 0.885 nan 8.190 nan 0.000 0.535 19 Q N -1.823 117.974 119.800 -0.004 0.000 2.882 19 Q HA 0.774 5.113 4.340 -0.002 0.000 0.315 19 Q C -1.032 174.965 176.000 -0.005 0.000 1.004 19 Q CA -0.262 55.539 55.803 -0.003 0.000 0.777 19 Q CB 2.481 31.218 28.738 -0.001 0.000 1.506 19 Q HN 0.566 nan 8.270 nan 0.000 0.489 20 V N 1.474 121.385 119.914 -0.004 0.000 2.439 20 V HA 0.203 4.322 4.120 -0.002 0.000 0.277 20 V C 0.266 176.358 176.094 -0.004 0.000 1.008 20 V CA -0.753 61.544 62.300 -0.005 0.000 0.846 20 V CB 1.232 33.051 31.823 -0.006 0.000 1.031 20 V HN 0.677 nan 8.190 nan 0.000 0.441 21 K N 3.461 123.860 120.400 -0.003 0.000 2.706 21 K HA 0.642 4.961 4.320 -0.002 0.000 0.290 21 K C 0.381 176.981 176.600 0.000 0.000 1.063 21 K CA 0.085 56.372 56.287 0.000 0.000 0.967 21 K CB 0.364 32.864 32.500 0.000 0.000 1.157 21 K HN 0.695 nan 8.250 nan 0.000 0.476 22 S N -1.608 114.094 115.700 0.003 0.000 2.703 22 S HA 0.373 4.842 4.470 -0.002 0.000 0.273 22 S C -1.644 172.960 174.600 0.006 0.000 1.178 22 S CA -1.233 56.969 58.200 0.003 0.000 0.838 22 S CB 0.953 64.155 63.200 0.003 0.000 1.178 22 S HN 0.668 nan 8.310 nan 0.000 0.494 23 N N 1.648 120.352 118.700 0.006 0.000 2.594 23 N HA 0.448 5.187 4.740 -0.002 0.000 0.280 23 N C -2.941 172.574 175.510 0.009 0.000 1.156 23 N CA -0.562 52.493 53.050 0.008 0.000 0.831 23 N CB 1.243 39.733 38.487 0.005 0.000 1.379 23 N HN 0.516 nan 8.380 nan 0.000 0.536 24 P HA 0.261 nan 4.420 nan 0.000 0.272 24 P C -0.171 177.132 177.300 0.005 0.000 1.248 24 P CA -0.160 62.947 63.100 0.012 0.000 0.799 24 P CB 0.722 32.433 31.700 0.017 0.000 0.997 25 R N 1.817 122.318 120.500 0.002 0.000 3.599 25 R HA 0.222 4.561 4.340 -0.002 0.000 0.310 25 R C -1.670 174.627 176.300 -0.006 0.000 1.004 25 R CA -0.242 55.856 56.100 -0.004 0.000 1.105 25 R CB -0.417 29.883 30.300 -0.001 0.000 1.350 25 R HN 0.632 nan 8.270 nan 0.000 0.412 26 N N 1.493 120.183 118.700 -0.017 0.000 3.316 26 N HA 0.492 5.231 4.740 -0.002 0.000 0.300 26 N C -1.056 174.436 175.510 -0.030 0.000 1.567 26 N CA -0.771 52.267 53.050 -0.020 0.000 0.821 26 N CB 1.071 39.544 38.487 -0.022 0.000 1.748 26 N HN 0.436 nan 8.380 nan 0.000 0.603 27 N N -0.019 118.663 118.700 -0.030 0.000 2.405 27 N HA 0.622 5.361 4.740 -0.002 0.000 0.285 27 N C -1.096 174.393 175.510 -0.035 0.000 1.262 27 N CA -0.354 52.680 53.050 -0.027 0.000 0.773 27 N CB 2.206 40.688 38.487 -0.009 0.000 1.490 27 N HN 0.331 nan 8.380 nan 0.000 0.486 28 L N 0.812 122.024 121.223 -0.020 0.000 2.371 28 L HA 0.618 4.957 4.340 -0.002 0.000 0.262 28 L C -0.625 176.275 176.870 0.050 0.000 1.006 28 L CA -0.712 54.133 54.840 0.010 0.000 0.818 28 L CB 2.431 44.483 42.059 -0.011 0.000 1.354 28 L HN 0.379 nan 8.230 nan 0.000 0.415 29 I N 1.624 122.247 120.570 0.088 0.000 2.623 29 I HA 0.262 4.431 4.170 -0.002 0.000 0.275 29 I C 0.301 176.483 176.117 0.108 0.000 1.108 29 I CA -0.005 61.343 61.300 0.080 0.000 1.120 29 I CB 1.453 39.490 38.000 0.063 0.000 1.249 29 I HN 0.841 nan 8.210 nan 0.000 0.500 30 S N 4.168 119.928 115.700 0.100 0.000 3.238 30 S HA -0.178 4.291 4.470 -0.002 0.000 0.635 30 S C 0.920 175.610 174.600 0.151 0.000 2.771 30 S CA 1.154 59.415 58.200 0.101 0.000 2.973 30 S CB -0.745 62.497 63.200 0.071 0.000 0.332 30 S HN 1.998 nan 8.310 nan 0.000 1.788 31 G N 1.200 110.079 108.800 0.132 0.000 2.289 31 G HA2 0.008 3.967 3.960 -0.002 0.000 0.280 31 G HA3 0.008 3.967 3.960 -0.002 0.000 0.280 31 G C -0.284 174.647 174.900 0.052 0.000 1.089 31 G CA 1.506 46.714 45.100 0.180 0.000 0.939 31 G HN 1.718 nan 8.290 nan 0.000 0.499 32 Q N -2.436 117.380 119.800 0.027 0.000 2.468 32 Q HA 0.599 4.939 4.340 -0.002 0.000 0.263 32 Q C 0.350 176.355 176.000 0.008 0.000 0.979 32 Q CA -1.136 54.649 55.803 -0.030 0.000 0.932 32 Q CB 0.839 29.603 28.738 0.044 0.000 1.462 32 Q HN 0.145 nan 8.270 nan 0.000 0.403 33 R N 0.947 121.440 120.500 -0.011 0.000 2.015 33 R HA 0.311 4.650 4.340 -0.002 0.000 0.212 33 R C 1.524 177.834 176.300 0.016 0.000 1.304 33 R CA 1.050 57.154 56.100 0.006 0.000 1.040 33 R CB 0.234 30.535 30.300 0.001 0.000 0.915 33 R HN 0.772 nan 8.270 nan 0.000 0.465 34 R N -1.283 119.224 120.500 0.012 0.000 2.273 34 R HA 0.047 4.386 4.340 -0.002 0.000 0.117 34 R C -0.913 175.399 176.300 0.019 0.000 0.876 34 R CA 0.476 56.588 56.100 0.021 0.000 2.412 34 R CB 0.250 30.559 30.300 0.014 0.000 1.475 34 R HN 0.355 nan 8.270 nan 0.000 0.504 35 C N 0.335 119.638 119.300 0.006 0.000 0.168 35 C HA -0.104 4.355 4.460 -0.002 0.000 0.017 35 C C 1.014 176.008 174.990 0.007 0.000 0.171 35 C CA -0.035 58.986 59.018 0.004 0.000 0.499 35 C CB -1.027 26.721 27.740 0.013 0.000 3.212 35 C HN 0.768 nan 8.230 nan 0.000 1.118 36 G N 2.917 111.720 108.800 0.005 0.000 2.340 36 G HA2 0.446 4.405 3.960 -0.002 0.000 0.245 36 G HA3 0.446 4.405 3.960 -0.002 0.000 0.245 36 G C 0.079 174.980 174.900 0.003 0.000 1.294 36 G CA 0.352 45.455 45.100 0.004 0.000 0.896 36 G HN 1.411 nan 8.290 nan 0.000 0.522 37 K N 1.960 122.359 120.400 -0.003 0.000 3.394 37 K HA 0.408 4.727 4.320 -0.002 0.000 0.166 37 K C 0.501 177.091 176.600 -0.016 0.000 1.063 37 K CA -0.434 55.845 56.287 -0.013 0.000 0.764 37 K CB 0.789 33.278 32.500 -0.019 0.000 0.870 37 K HN 0.531 nan 8.250 nan 0.000 0.556 38 G N 0.900 109.697 108.800 -0.006 0.000 3.430 38 G HA2 0.083 4.042 3.960 -0.002 0.000 0.222 38 G HA3 0.083 4.042 3.960 -0.002 0.000 0.222 38 G C -0.195 174.710 174.900 0.008 0.000 1.102 38 G CA -0.274 44.826 45.100 -0.001 0.000 0.927 38 G HN 0.331 nan 8.290 nan 0.000 0.597 39 R N 0.055 120.561 120.500 0.010 0.000 1.430 39 R HA -0.222 4.117 4.340 -0.002 0.000 0.469 39 R C -0.496 175.809 176.300 0.008 0.000 1.339 39 R CA 0.775 56.883 56.100 0.014 0.000 1.404 39 R CB -1.236 29.081 30.300 0.030 0.000 3.597 39 R HN 0.420 nan 8.270 nan 0.000 0.523 40 N N 1.146 119.846 118.700 0.000 0.000 2.291 40 N HA 0.170 4.909 4.740 -0.002 0.000 0.281 40 N C -0.225 175.290 175.510 0.009 0.000 1.388 40 N CA 1.349 54.399 53.050 -0.000 0.000 0.920 40 N CB 0.175 38.656 38.487 -0.010 0.000 1.276 40 N HN 0.718 nan 8.380 nan 0.000 0.493 41 A N 3.672 126.498 122.820 0.010 0.000 4.208 41 A HA 0.769 5.088 4.320 -0.002 0.000 0.243 41 A C 0.461 178.053 177.584 0.012 0.000 0.946 41 A CA -0.371 51.674 52.037 0.013 0.000 0.652 41 A CB 0.879 19.887 19.000 0.013 0.000 1.617 41 A HN 0.594 nan 8.150 nan 0.000 0.824 42 R N -3.090 117.417 120.500 0.011 0.000 2.018 42 R HA 0.240 4.579 4.340 -0.002 0.000 0.108 42 R C 0.890 177.195 176.300 0.009 0.000 0.740 42 R CA 1.522 57.628 56.100 0.010 0.000 1.958 42 R CB -0.040 30.267 30.300 0.011 0.000 1.268 42 R HN 2.333 nan 8.270 nan 0.000 0.480 43 G N 1.007 109.813 108.800 0.010 0.000 2.213 43 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.226 43 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.226 43 G C 0.368 175.273 174.900 0.009 0.000 0.992 43 G CA 0.447 45.552 45.100 0.009 0.000 0.632 43 G HN 0.317 nan 8.290 nan 0.000 0.511 44 I N -1.033 119.543 120.570 0.010 0.000 4.676 44 I HA 0.498 4.667 4.170 -0.002 0.000 0.306 44 I C -0.682 175.441 176.117 0.011 0.000 1.178 44 I CA 0.140 61.446 61.300 0.009 0.000 1.335 44 I CB 0.819 38.824 38.000 0.008 0.000 1.541 44 I HN 0.016 nan 8.210 nan 0.000 0.469 45 I N 1.052 121.630 120.570 0.013 0.000 2.607 45 I HA 0.257 4.426 4.170 -0.002 0.000 0.290 45 I C 1.214 177.342 176.117 0.019 0.000 1.129 45 I CA -0.300 61.009 61.300 0.015 0.000 1.042 45 I CB 1.340 39.349 38.000 0.015 0.000 1.242 45 I HN -0.086 nan 8.210 nan 0.000 0.421 46 T N 3.598 118.166 114.554 0.022 0.000 2.684 46 T HA -0.024 4.325 4.350 -0.002 0.000 0.267 46 T C 0.910 175.630 174.700 0.034 0.000 1.036 46 T CA 1.539 63.656 62.100 0.027 0.000 1.148 46 T CB -0.120 68.767 68.868 0.032 0.000 0.863 46 T HN 1.040 nan 8.240 nan 0.000 0.436 47 A N 1.585 124.432 122.820 0.044 0.000 2.435 47 A HA -0.065 4.254 4.320 -0.002 0.000 0.686 47 A C 0.426 178.056 177.584 0.076 0.000 0.138 47 A CA 0.455 52.526 52.037 0.057 0.000 0.025 47 A CB -1.342 17.682 19.000 0.041 0.000 3.974 47 A HN 1.139 nan 8.150 nan 0.000 0.548 48 R N 1.109 121.675 120.500 0.110 0.000 2.533 48 R HA -0.205 4.134 4.340 -0.002 0.000 0.280 48 R C 0.460 176.795 176.300 0.058 0.000 0.989 48 R CA 1.357 57.513 56.100 0.094 0.000 0.864 48 R CB -1.913 28.408 30.300 0.035 0.000 2.274 48 R HN 2.058 nan 8.270 nan 0.000 0.522 49 H N 2.345 121.405 119.070 -0.015 0.000 2.385 49 H HA 0.198 4.753 4.556 -0.002 0.000 0.377 49 H C 0.189 175.486 175.328 -0.052 0.000 1.985 49 H CA 0.358 56.387 56.048 -0.033 0.000 1.423 49 H CB 0.306 30.049 29.762 -0.032 0.000 1.590 49 H HN 0.627 nan 8.280 nan 0.000 0.547 50 R N -0.923 119.549 120.500 -0.046 0.000 2.022 50 R HA -0.054 4.285 4.340 -0.002 0.000 0.372 50 R C -0.425 175.789 176.300 -0.143 0.000 1.161 50 R CA 0.874 56.884 56.100 -0.150 0.000 0.928 50 R CB -1.846 28.310 30.300 -0.239 0.000 2.817 50 R HN 1.354 nan 8.270 nan 0.000 0.489 51 G N 0.626 109.332 108.800 -0.158 0.000 1.873 51 G HA2 0.472 4.431 3.960 -0.002 0.000 0.199 51 G HA3 0.472 4.431 3.960 -0.002 0.000 0.199 51 G C -0.261 174.561 174.900 -0.130 0.000 1.821 51 G CA -0.053 44.966 45.100 -0.135 0.000 0.955 51 G HN 0.814 nan 8.290 nan 0.000 0.616 52 G N -0.323 108.369 108.800 -0.179 0.000 2.588 52 G HA2 1.008 4.967 3.960 -0.002 0.000 0.281 52 G HA3 1.008 4.967 3.960 -0.002 0.000 0.281 52 G C 0.427 175.281 174.900 -0.077 0.000 1.223 52 G CA 0.775 45.806 45.100 -0.115 0.000 0.871 52 G HN 2.465 nan 8.290 nan 0.000 0.492 53 G N -1.062 107.766 108.800 0.047 0.000 2.854 53 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.686 53 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.686 53 G C 0.071 175.120 174.900 0.249 0.000 1.202 53 G CA 0.377 45.583 45.100 0.177 0.000 0.878 53 G HN 0.917 nan 8.290 nan 0.000 0.583 54 H N 1.276 120.418 119.070 0.120 0.000 1.942 54 H HA 0.404 4.959 4.556 -0.001 0.000 0.268 54 H C 1.175 176.542 175.328 0.066 0.000 1.730 54 H CA 0.137 56.231 56.048 0.077 0.000 1.421 54 H CB 0.137 29.942 29.762 0.071 0.000 1.749 54 H HN 0.807 nan 8.280 nan 0.000 0.620 55 K N 0.744 121.273 120.400 0.216 0.000 4.868 55 K HA -0.189 4.130 4.320 -0.002 0.000 0.324 55 K C -1.110 175.542 176.600 0.086 0.000 0.971 55 K CA 0.629 56.989 56.287 0.121 0.000 1.034 55 K CB -0.765 31.802 32.500 0.112 0.000 1.672 55 K HN 0.630 nan 8.250 nan 0.000 0.426 56 R N 1.075 121.614 120.500 0.065 0.000 2.936 56 R HA 0.617 4.956 4.340 -0.002 0.000 0.095 56 R C 0.292 176.626 176.300 0.057 0.000 0.565 56 R CA -0.647 55.485 56.100 0.053 0.000 0.363 56 R CB -0.033 30.292 30.300 0.043 0.000 0.398 56 R HN 0.309 nan 8.270 nan 0.000 0.321 57 L N 0.017 121.272 121.223 0.054 0.000 0.649 57 L HA -0.329 4.010 4.340 -0.002 0.000 0.356 57 L C -1.410 175.553 176.870 0.155 0.000 1.024 57 L CA 0.845 55.730 54.840 0.074 0.000 1.223 57 L CB -0.239 41.858 42.059 0.064 0.000 0.103 57 L HN 0.690 nan 8.230 nan 0.000 0.101 58 Y N 0.399 120.681 120.300 -0.031 0.000 2.740 58 Y HA -0.151 4.398 4.550 -0.002 0.000 0.042 58 Y C 0.334 176.201 175.900 -0.055 0.000 1.950 58 Y CA 1.273 59.344 58.100 -0.049 0.000 1.238 58 Y CB -0.436 37.984 38.460 -0.066 0.000 1.901 58 Y HN 0.602 nan 8.280 nan 0.000 0.287 59 R N 2.995 123.333 120.500 -0.270 0.000 2.013 59 R HA 0.358 4.697 4.340 -0.002 0.000 0.198 59 R C 0.276 176.358 176.300 -0.363 0.000 1.407 59 R CA 1.708 57.672 56.100 -0.226 0.000 1.140 59 R CB 0.106 30.349 30.300 -0.095 0.000 1.011 59 R HN 0.809 nan 8.270 nan 0.000 0.472 60 K N -1.193 119.001 120.400 -0.343 0.000 3.856 60 K HA -0.163 4.156 4.320 -0.002 0.000 0.880 60 K C 0.146 176.642 176.600 -0.173 0.000 2.332 60 K CA 1.055 57.142 56.287 -0.334 0.000 1.426 60 K CB -1.112 31.002 32.500 -0.644 0.000 2.671 60 K HN 0.395 nan 8.250 nan 0.000 0.198 61 I N -3.217 117.253 120.570 -0.166 0.000 4.133 61 I HA 0.568 4.737 4.170 -0.002 0.000 0.249 61 I C -0.846 174.928 176.117 -0.571 0.000 1.015 61 I CA -0.535 60.613 61.300 -0.253 0.000 1.470 61 I CB 1.436 39.396 38.000 -0.066 0.000 1.230 61 I HN 0.812 nan 8.210 nan 0.000 0.396 62 D N 0.117 120.262 120.400 -0.425 0.000 4.736 62 D HA -0.150 4.490 4.640 -0.002 0.000 0.234 62 D C -1.400 174.485 176.300 -0.692 0.000 1.210 62 D CA 0.701 54.482 54.000 -0.365 0.000 1.126 62 D CB -0.279 40.422 40.800 -0.166 0.000 0.669 62 D HN 0.624 nan 8.370 nan 0.000 0.319 63 F N 2.700 122.679 119.950 0.048 0.000 1.890 63 F HA 0.168 4.694 4.527 -0.001 0.000 0.261 63 F C 2.111 177.921 175.800 0.017 0.000 1.066 63 F CA 0.126 58.145 58.000 0.032 0.000 1.235 63 F CB -1.150 37.865 39.000 0.025 0.000 1.548 63 F HN 0.305 nan 8.300 nan 0.000 0.593 64 R N 1.761 122.393 120.500 0.221 0.000 2.080 64 R HA -0.010 4.329 4.340 -0.002 0.000 0.236 64 R C -0.317 176.023 176.300 0.065 0.000 1.137 64 R CA 1.391 57.560 56.100 0.115 0.000 0.943 64 R CB -0.333 30.019 30.300 0.087 0.000 0.846 64 R HN 0.251 nan 8.270 nan 0.000 0.431 65 R N -0.278 120.251 120.500 0.048 0.000 2.022 65 R HA -0.115 4.224 4.340 -0.002 0.000 0.372 65 R C -0.565 175.730 176.300 -0.008 0.000 1.161 65 R CA 0.564 56.675 56.100 0.018 0.000 0.928 65 R CB -1.510 28.805 30.300 0.026 0.000 2.817 65 R HN 0.448 nan 8.270 nan 0.000 0.489 66 N N 1.429 120.115 118.700 -0.023 0.000 2.373 66 N HA -0.055 4.684 4.740 -0.002 0.000 0.181 66 N C 0.579 176.050 175.510 -0.065 0.000 1.082 66 N CA 0.212 53.242 53.050 -0.033 0.000 0.885 66 N CB 0.321 38.793 38.487 -0.025 0.000 0.977 66 N HN 0.575 nan 8.380 nan 0.000 0.462 67 E N 1.297 121.434 120.200 -0.105 0.000 2.418 67 E HA 0.002 4.351 4.350 -0.002 0.000 0.261 67 E C 0.148 176.661 176.600 -0.144 0.000 1.070 67 E CA 0.429 56.728 56.400 -0.168 0.000 0.931 67 E CB 0.846 30.351 29.700 -0.325 0.000 0.954 67 E HN 0.070 nan 8.360 nan 0.000 0.439 68 K N 1.430 121.747 120.400 -0.138 0.000 3.705 68 K HA 0.091 4.410 4.320 -0.002 0.000 0.259 68 K C -0.268 176.261 176.600 -0.118 0.000 0.995 68 K CA -0.683 55.541 56.287 -0.105 0.000 1.722 68 K CB -0.020 32.437 32.500 -0.072 0.000 3.149 68 K HN 0.473 nan 8.250 nan 0.000 0.897 69 D N 1.777 122.124 120.400 -0.087 0.000 2.542 69 D HA 0.047 4.686 4.640 -0.002 0.000 0.242 69 D C -1.221 175.040 176.300 -0.064 0.000 1.207 69 D CA 0.411 54.359 54.000 -0.087 0.000 1.172 69 D CB -0.571 40.199 40.800 -0.050 0.000 1.126 69 D HN 0.143 nan 8.370 nan 0.000 0.500 70 I N 3.999 124.505 120.570 -0.106 0.000 2.512 70 I HA 0.160 4.329 4.170 -0.002 0.000 0.287 70 I C -0.271 175.864 176.117 0.030 0.000 1.069 70 I CA -0.781 60.498 61.300 -0.035 0.000 1.056 70 I CB 1.204 39.081 38.000 -0.205 0.000 1.229 70 I HN 0.058 nan 8.210 nan 0.000 0.429 71 Y N 3.623 123.924 120.300 0.001 0.000 2.321 71 Y HA 0.523 5.072 4.550 -0.002 0.000 0.353 71 Y C 1.278 177.267 175.900 0.149 0.000 1.276 71 Y CA 0.315 58.447 58.100 0.052 0.000 1.545 71 Y CB 0.234 38.708 38.460 0.023 0.000 1.377 71 Y HN 0.638 nan 8.280 nan 0.000 0.650 72 G N -0.196 108.770 108.800 0.277 0.000 2.788 72 G HA2 0.586 4.545 3.960 -0.002 0.000 0.293 72 G HA3 0.586 4.545 3.960 -0.002 0.000 0.293 72 G C -1.716 173.230 174.900 0.076 0.000 1.392 72 G CA -1.101 44.099 45.100 0.166 0.000 0.810 72 G HN 0.420 nan 8.290 nan 0.000 0.508 73 K N 0.570 120.973 120.400 0.006 0.000 2.745 73 K HA 0.238 4.557 4.320 -0.002 0.000 0.293 73 K C -0.751 175.861 176.600 0.020 0.000 1.271 73 K CA -0.480 55.834 56.287 0.045 0.000 1.060 73 K CB -0.185 32.383 32.500 0.112 0.000 1.394 73 K HN 0.460 nan 8.250 nan 0.000 0.537 74 I N 5.220 125.776 120.570 -0.023 0.000 2.792 74 I HA -0.117 4.052 4.170 -0.002 0.000 0.284 74 I C 1.489 177.576 176.117 -0.049 0.000 1.166 74 I CA -0.072 61.192 61.300 -0.060 0.000 1.375 74 I CB 0.241 38.192 38.000 -0.082 0.000 1.421 74 I HN 0.354 nan 8.210 nan 0.000 0.544 75 V N 5.252 125.136 119.914 -0.050 0.000 2.238 75 V HA -0.135 3.984 4.120 -0.002 0.000 0.235 75 V C 1.134 177.188 176.094 -0.067 0.000 1.037 75 V CA 2.106 64.371 62.300 -0.058 0.000 0.991 75 V CB -0.595 31.181 31.823 -0.078 0.000 0.638 75 V HN 0.939 nan 8.190 nan 0.000 0.457 76 T N -1.309 113.203 114.554 -0.070 0.000 2.864 76 T HA 0.685 5.035 4.350 -0.002 0.000 0.289 76 T C -0.461 174.177 174.700 -0.102 0.000 1.082 76 T CA -0.626 61.428 62.100 -0.075 0.000 1.009 76 T CB 2.007 70.850 68.868 -0.042 0.000 1.234 76 T HN 0.443 nan 8.240 nan 0.000 0.526 77 I N -1.470 119.030 120.570 -0.117 0.000 2.934 77 I HA 0.841 5.010 4.170 -0.002 0.000 0.315 77 I C -0.168 175.961 176.117 0.019 0.000 0.997 77 I CA -0.795 60.424 61.300 -0.135 0.000 1.184 77 I CB 1.274 39.135 38.000 -0.232 0.000 1.400 77 I HN 0.986 nan 8.210 nan 0.000 0.549 78 E N 1.646 121.926 120.200 0.133 0.000 2.380 78 E HA 0.298 4.647 4.350 -0.002 0.000 0.281 78 E C -2.267 174.560 176.600 0.377 0.000 0.999 78 E CA -0.693 55.837 56.400 0.217 0.000 0.800 78 E CB 2.308 32.098 29.700 0.151 0.000 1.228 78 E HN 0.635 nan 8.360 nan 0.000 0.436 79 Y N 2.594 123.016 120.300 0.203 0.000 2.446 79 Y HA 0.518 5.067 4.550 -0.002 0.000 0.338 79 Y C -1.191 174.789 175.900 0.132 0.000 1.055 79 Y CA -0.771 57.431 58.100 0.169 0.000 1.101 79 Y CB 1.619 40.149 38.460 0.117 0.000 1.221 79 Y HN 0.492 nan 8.280 nan 0.000 0.460 80 D N 5.841 125.808 120.400 -0.722 0.000 2.646 80 D HA 0.370 5.009 4.640 -0.002 0.000 0.245 80 D C -2.928 172.859 176.300 -0.854 0.000 1.099 80 D CA -2.054 51.649 54.000 -0.496 0.000 0.849 80 D CB 2.855 43.537 40.800 -0.196 0.000 1.448 80 D HN 0.288 nan 8.370 nan 0.000 0.489 81 P HA 0.071 nan 4.420 nan 0.000 0.272 81 P C 0.141 177.358 177.300 -0.139 0.000 1.243 81 P CA 0.206 63.169 63.100 -0.228 0.000 0.803 81 P CB 0.510 32.190 31.700 -0.034 0.000 0.974 82 N N -2.345 116.338 118.700 -0.029 0.000 3.797 82 N HA -0.272 4.467 4.740 -0.002 0.000 0.211 82 N C -0.083 175.437 175.510 0.017 0.000 0.241 82 N CA 2.177 55.227 53.050 -0.001 0.000 2.596 82 N CB -1.722 36.758 38.487 -0.011 0.000 1.344 82 N HN 0.622 nan 8.380 nan 0.000 0.365 83 R N 1.692 122.188 120.500 -0.007 0.000 2.347 83 R HA 0.458 4.797 4.340 -0.002 0.000 0.304 83 R C -0.781 175.577 176.300 0.096 0.000 1.072 83 R CA -0.278 55.840 56.100 0.030 0.000 0.980 83 R CB 0.448 30.766 30.300 0.029 0.000 0.986 83 R HN 0.471 nan 8.270 nan 0.000 0.448 84 N N 2.285 121.078 118.700 0.154 0.000 2.558 84 N HA 0.368 5.107 4.740 -0.002 0.000 0.242 84 N C -1.071 174.468 175.510 0.047 0.000 0.979 84 N CA -0.227 52.981 53.050 0.263 0.000 0.931 84 N CB 1.543 40.096 38.487 0.110 0.000 1.122 84 N HN 0.799 nan 8.380 nan 0.000 0.508 85 A N 2.890 125.735 122.820 0.041 0.000 2.604 85 A HA 0.221 4.540 4.320 -0.002 0.000 0.206 85 A C -0.659 176.995 177.584 0.117 0.000 1.959 85 A CA -0.486 51.524 52.037 -0.046 0.000 1.535 85 A CB -1.257 17.764 19.000 0.036 0.000 0.924 85 A HN 0.505 nan 8.150 nan 0.000 0.640 86 Y N -1.900 118.583 120.300 0.306 0.000 2.637 86 Y HA -0.236 4.313 4.550 -0.001 0.000 0.390 86 Y C 1.049 177.096 175.900 0.244 0.000 1.650 86 Y CA 1.363 59.655 58.100 0.320 0.000 1.402 86 Y CB -0.640 38.054 38.460 0.389 0.000 1.942 86 Y HN 0.711 nan 8.280 nan 0.000 0.305 87 I N -1.420 119.398 120.570 0.413 0.000 4.161 87 I HA 0.123 4.292 4.170 -0.002 0.000 0.401 87 I C 0.815 177.039 176.117 0.178 0.000 0.994 87 I CA 0.433 61.879 61.300 0.242 0.000 1.238 87 I CB -0.449 37.613 38.000 0.104 0.000 2.804 87 I HN 1.291 nan 8.210 nan 0.000 0.839 88 C N 0.348 119.721 119.300 0.122 0.000 0.168 88 C HA -0.281 4.178 4.460 -0.002 0.000 0.017 88 C C 1.086 176.139 174.990 0.106 0.000 0.171 88 C CA 1.338 60.353 59.018 -0.006 0.000 0.499 88 C CB -1.527 26.100 27.740 -0.188 0.000 3.212 88 C HN 0.736 nan 8.230 nan 0.000 1.118 89 L N 0.753 121.998 121.223 0.038 0.000 3.857 89 L HA 0.428 4.767 4.340 -0.002 0.000 0.369 89 L C 0.946 177.762 176.870 -0.089 0.000 1.105 89 L CA 1.195 56.068 54.840 0.054 0.000 1.360 89 L CB -0.641 41.455 42.059 0.061 0.000 1.813 89 L HN 1.756 nan 8.230 nan 0.000 0.630 90 I N -0.745 119.761 120.570 -0.107 0.000 5.504 90 I HA -0.339 3.830 4.170 -0.002 0.000 0.128 90 I C -0.160 175.890 176.117 -0.112 0.000 1.242 90 I CA 1.389 62.592 61.300 -0.162 0.000 2.596 90 I CB -0.826 36.989 38.000 -0.309 0.000 2.176 90 I HN 0.569 nan 8.210 nan 0.000 0.313 91 H N 0.642 119.517 119.070 -0.325 0.000 4.782 91 H HA 0.447 5.002 4.556 -0.002 0.000 0.703 91 H C -1.293 173.939 175.328 -0.161 0.000 1.939 91 H CA -0.525 55.384 56.048 -0.231 0.000 1.630 91 H CB -0.308 29.386 29.762 -0.114 0.000 3.380 91 H HN 0.532 nan 8.280 nan 0.000 0.524 92 Y N 1.981 122.127 120.300 -0.256 0.000 2.546 92 Y HA 0.143 4.692 4.550 -0.002 0.000 0.351 92 Y C 2.093 177.785 175.900 -0.347 0.000 1.266 92 Y CA 1.597 59.568 58.100 -0.215 0.000 1.487 92 Y CB 0.498 38.878 38.460 -0.134 0.000 1.365 92 Y HN 0.773 nan 8.280 nan 0.000 0.642 93 G N 0.644 109.473 108.800 0.047 0.000 2.469 93 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.219 93 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.219 93 G C 1.083 175.930 174.900 -0.089 0.000 1.150 93 G CA 1.387 46.465 45.100 -0.037 0.000 0.763 93 G HN 0.818 nan 8.290 nan 0.000 0.561 94 D N -0.767 119.606 120.400 -0.045 0.000 2.085 94 D HA 0.280 4.920 4.640 -0.002 0.000 0.199 94 D C 1.612 177.881 176.300 -0.052 0.000 0.981 94 D CA 1.298 55.274 54.000 -0.039 0.000 0.834 94 D CB -0.501 40.286 40.800 -0.022 0.000 0.992 94 D HN 0.688 nan 8.370 nan 0.000 0.457 95 G N -0.157 108.602 108.800 -0.068 0.000 2.398 95 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.221 95 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.221 95 G C -0.895 174.040 174.900 0.059 0.000 1.112 95 G CA -0.437 44.653 45.100 -0.017 0.000 0.823 95 G HN 0.323 nan 8.290 nan 0.000 0.487 96 E N 1.338 121.603 120.200 0.107 0.000 2.081 96 E HA 0.443 4.792 4.350 -0.002 0.000 0.281 96 E C 0.514 177.162 176.600 0.081 0.000 0.986 96 E CA -0.683 55.799 56.400 0.137 0.000 0.796 96 E CB 0.544 30.380 29.700 0.226 0.000 1.085 96 E HN 0.291 nan 8.360 nan 0.000 0.398 97 K N 5.240 125.635 120.400 -0.007 0.000 2.382 97 K HA 0.080 4.399 4.320 -0.002 0.000 0.286 97 K C -0.349 176.094 176.600 -0.262 0.000 1.062 97 K CA -0.016 56.196 56.287 -0.124 0.000 1.000 97 K CB 0.203 32.632 32.500 -0.118 0.000 0.954 97 K HN 0.410 nan 8.250 nan 0.000 0.470 98 R N 2.799 123.067 120.500 -0.386 0.000 3.176 98 R HA 0.325 4.664 4.340 -0.002 0.000 0.247 98 R C -0.075 175.778 176.300 -0.746 0.000 1.382 98 R CA -0.504 55.297 56.100 -0.498 0.000 1.040 98 R CB -0.105 30.093 30.300 -0.170 0.000 1.426 98 R HN 0.550 nan 8.270 nan 0.000 0.485 99 Y N -0.410 119.826 120.300 -0.106 0.000 3.280 99 Y HA 0.381 4.931 4.550 -0.001 0.000 0.195 99 Y C 0.202 176.056 175.900 -0.076 0.000 0.916 99 Y CA -0.325 57.718 58.100 -0.096 0.000 1.655 99 Y CB 0.183 38.576 38.460 -0.111 0.000 1.472 99 Y HN 0.167 nan 8.280 nan 0.000 0.384 100 I N 1.501 122.134 120.570 0.105 0.000 9.119 100 I HA -0.226 3.943 4.170 -0.002 0.000 0.126 100 I C -1.028 175.167 176.117 0.130 0.000 1.866 100 I CA -0.385 60.958 61.300 0.072 0.000 2.042 100 I CB -0.763 37.259 38.000 0.037 0.000 3.955 100 I HN 0.055 nan 8.210 nan 0.000 0.171 101 L N 5.133 126.446 121.223 0.150 0.000 2.418 101 L HA 0.119 4.458 4.340 -0.002 0.000 0.274 101 L C 1.145 178.204 176.870 0.315 0.000 1.135 101 L CA 0.364 55.360 54.840 0.261 0.000 0.870 101 L CB -0.416 41.862 42.059 0.364 0.000 1.154 101 L HN 0.622 nan 8.230 nan 0.000 0.462 102 H N 5.468 124.663 119.070 0.207 0.000 3.184 102 H HA 0.004 4.559 4.556 -0.002 0.000 0.274 102 H C -1.694 173.747 175.328 0.189 0.000 0.962 102 H CA -1.193 54.963 56.048 0.179 0.000 1.441 102 H CB 0.954 30.841 29.762 0.208 0.000 1.518 102 H HN 0.452 nan 8.280 nan 0.000 0.539 103 P HA -0.075 nan 4.420 nan 0.000 0.206 103 P C 0.561 177.862 177.300 0.002 0.000 1.085 103 P CA 0.645 63.860 63.100 0.191 0.000 0.746 103 P CB 0.505 32.323 31.700 0.198 0.000 0.586 104 R N -1.700 118.813 120.500 0.022 0.000 3.953 104 R HA 0.370 4.709 4.340 -0.002 0.000 0.120 104 R C 0.382 176.696 176.300 0.023 0.000 1.633 104 R CA 0.643 56.712 56.100 -0.050 0.000 1.197 104 R CB -0.567 29.728 30.300 -0.009 0.000 1.240 104 R HN 0.221 nan 8.270 nan 0.000 0.431 105 G N 0.527 109.362 108.800 0.059 0.000 2.508 105 G HA2 0.518 4.477 3.960 -0.002 0.000 0.301 105 G HA3 0.518 4.477 3.960 -0.002 0.000 0.301 105 G C -0.415 174.544 174.900 0.100 0.000 0.965 105 G CA 0.495 45.640 45.100 0.074 0.000 1.339 105 G HN 0.608 nan 8.290 nan 0.000 0.455 106 A N 2.292 125.193 122.820 0.134 0.000 3.082 106 A HA 0.730 5.049 4.320 -0.002 0.000 0.167 106 A C 1.212 178.826 177.584 0.051 0.000 1.017 106 A CA 0.336 52.433 52.037 0.100 0.000 1.746 106 A CB -0.357 18.717 19.000 0.124 0.000 2.374 106 A HN 1.084 nan 8.150 nan 0.000 0.935 107 I N -1.258 119.300 120.570 -0.021 0.000 4.124 107 I HA -0.331 3.838 4.170 -0.002 0.000 0.108 107 I C 1.370 177.462 176.117 -0.041 0.000 0.470 107 I CA 1.808 63.065 61.300 -0.071 0.000 1.213 107 I CB -1.159 36.819 38.000 -0.037 0.000 1.074 107 I HN 0.730 nan 8.210 nan 0.000 0.185 108 I N -0.627 119.938 120.570 -0.010 0.000 3.749 108 I HA 0.484 4.653 4.170 -0.002 0.000 0.314 108 I C 1.508 177.627 176.117 0.004 0.000 1.278 108 I CA 0.686 61.985 61.300 -0.002 0.000 1.158 108 I CB 0.020 38.026 38.000 0.010 0.000 1.018 108 I HN 0.563 nan 8.210 nan 0.000 0.435 109 G N 1.560 110.357 108.800 -0.004 0.000 3.757 109 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.215 109 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.215 109 G C 0.179 175.093 174.900 0.023 0.000 1.411 109 G CA 0.280 45.385 45.100 0.009 0.000 0.896 109 G HN 0.603 nan 8.290 nan 0.000 0.581 110 D N -1.729 118.691 120.400 0.033 0.000 3.395 110 D HA -0.165 4.474 4.640 -0.002 0.000 0.238 110 D C 1.381 177.714 176.300 0.056 0.000 1.741 110 D CA 2.452 56.478 54.000 0.043 0.000 1.135 110 D CB -1.230 39.596 40.800 0.043 0.000 0.767 110 D HN 0.710 nan 8.370 nan 0.000 0.934 111 T N -0.996 113.591 114.554 0.055 0.000 2.896 111 T HA 0.319 4.668 4.350 -0.002 0.000 0.238 111 T C 0.176 174.912 174.700 0.058 0.000 1.045 111 T CA 0.733 62.870 62.100 0.063 0.000 1.248 111 T CB -0.133 68.756 68.868 0.035 0.000 0.955 111 T HN 0.534 nan 8.240 nan 0.000 0.416 112 I N 0.732 121.326 120.570 0.039 0.000 8.342 112 I HA -0.066 4.103 4.170 -0.002 0.000 0.126 112 I C -0.601 175.554 176.117 0.063 0.000 1.849 112 I CA 0.225 61.556 61.300 0.052 0.000 2.049 112 I CB -1.095 36.933 38.000 0.047 0.000 3.803 112 I HN 0.236 nan 8.210 nan 0.000 0.173 113 V N 6.243 126.169 119.914 0.021 0.000 3.023 113 V HA 0.893 5.013 4.120 -0.002 0.000 0.294 113 V C -0.133 175.933 176.094 -0.046 0.000 1.324 113 V CA 0.407 62.684 62.300 -0.038 0.000 0.979 113 V CB 2.359 34.049 31.823 -0.221 0.000 1.093 113 V HN 1.186 nan 8.190 nan 0.000 0.434 114 S N 4.189 119.849 115.700 -0.067 0.000 2.776 114 S HA 1.059 5.528 4.470 -0.002 0.000 0.306 114 S C 0.293 174.842 174.600 -0.086 0.000 1.114 114 S CA -0.027 58.133 58.200 -0.066 0.000 0.973 114 S CB 1.424 64.584 63.200 -0.066 0.000 1.250 114 S HN 2.797 nan 8.310 nan 0.000 0.549 115 G N 0.227 108.987 108.800 -0.067 0.000 2.663 115 G HA2 0.190 4.149 3.960 -0.002 0.000 0.686 115 G HA3 0.190 4.149 3.960 -0.002 0.000 0.686 115 G C -0.211 174.660 174.900 -0.048 0.000 1.288 115 G CA -0.453 44.611 45.100 -0.061 0.000 0.836 115 G HN 1.808 nan 8.290 nan 0.000 0.584 116 T N -1.566 112.965 114.554 -0.039 0.000 2.918 116 T HA 0.558 4.907 4.350 -0.002 0.000 0.302 116 T C 0.397 175.077 174.700 -0.033 0.000 1.045 116 T CA 0.849 62.931 62.100 -0.029 0.000 1.114 116 T CB 1.101 69.956 68.868 -0.022 0.000 0.965 116 T HN 1.651 nan 8.240 nan 0.000 0.540 117 E N -0.777 119.407 120.200 -0.027 0.000 2.613 117 E HA -0.055 4.294 4.350 -0.002 0.000 0.161 117 E C -0.211 176.364 176.600 -0.041 0.000 1.664 117 E CA 0.252 56.636 56.400 -0.026 0.000 0.661 117 E CB -1.870 27.818 29.700 -0.020 0.000 1.098 117 E HN 0.859 nan 8.360 nan 0.000 0.364 118 V N -1.941 117.946 119.914 -0.045 0.000 3.130 118 V HA 0.761 4.880 4.120 -0.002 0.000 0.310 118 V C -2.269 173.796 176.094 -0.050 0.000 1.158 118 V CA -2.161 60.098 62.300 -0.068 0.000 1.029 118 V CB 1.838 33.609 31.823 -0.086 0.000 1.057 118 V HN 0.148 nan 8.190 nan 0.000 0.436 119 P HA 0.299 nan 4.420 nan 0.000 0.265 119 P C -0.297 176.992 177.300 -0.018 0.000 1.222 119 P CA 0.264 63.344 63.100 -0.033 0.000 0.767 119 P CB 0.290 31.969 31.700 -0.037 0.000 0.801 120 I N 4.856 125.422 120.570 -0.006 0.000 2.452 120 I HA 0.044 4.213 4.170 -0.002 0.000 0.287 120 I C 1.496 177.621 176.117 0.014 0.000 1.079 120 I CA 0.392 61.695 61.300 0.005 0.000 1.387 120 I CB 0.190 38.195 38.000 0.008 0.000 1.404 120 I HN 0.583 nan 8.210 nan 0.000 0.522 121 K N 5.715 126.128 120.400 0.022 0.000 3.132 121 K HA 0.198 4.517 4.320 -0.002 0.000 0.256 121 K C 0.328 176.955 176.600 0.046 0.000 2.543 121 K CA -0.172 56.134 56.287 0.031 0.000 1.546 121 K CB 0.383 32.901 32.500 0.029 0.000 2.799 121 K HN 0.571 nan 8.250 nan 0.000 0.477 122 M N -0.188 119.441 119.600 0.049 0.000 5.862 122 M HA 0.346 4.825 4.480 -0.002 0.000 0.693 122 M C 0.393 176.732 176.300 0.064 0.000 2.462 122 M CA -0.208 55.134 55.300 0.071 0.000 0.214 122 M CB 0.666 33.317 32.600 0.085 0.000 1.401 122 M HN 0.192 nan 8.290 nan 0.000 0.735 123 G N 2.349 111.174 108.800 0.041 0.000 2.707 123 G HA2 0.081 4.040 3.960 -0.002 0.000 0.192 123 G HA3 0.081 4.040 3.960 -0.002 0.000 0.192 123 G C 0.290 175.216 174.900 0.043 0.000 1.471 123 G CA 1.807 46.928 45.100 0.035 0.000 0.865 123 G HN 0.515 nan 8.290 nan 0.000 0.529 124 N N -1.850 116.869 118.700 0.032 0.000 3.591 124 N HA 0.519 5.259 4.740 -0.002 0.000 0.324 124 N C -0.040 175.470 175.510 0.001 0.000 1.506 124 N CA 0.168 53.238 53.050 0.033 0.000 0.648 124 N CB 0.113 38.654 38.487 0.091 0.000 2.967 124 N HN 0.526 nan 8.380 nan 0.000 0.563 125 A N 0.425 123.244 122.820 -0.002 0.000 2.483 125 A HA 0.459 4.778 4.320 -0.002 0.000 0.238 125 A C -0.676 176.899 177.584 -0.016 0.000 1.070 125 A CA 0.238 52.267 52.037 -0.013 0.000 0.770 125 A CB -0.458 18.534 19.000 -0.014 0.000 1.008 125 A HN 0.568 nan 8.150 nan 0.000 0.497 126 L N 3.375 124.592 121.223 -0.010 0.000 2.737 126 L HA 0.328 4.667 4.340 -0.002 0.000 0.261 126 L C -2.834 174.035 176.870 -0.003 0.000 0.949 126 L CA -1.701 53.133 54.840 -0.010 0.000 0.952 126 L CB 2.434 44.489 42.059 -0.006 0.000 1.337 126 L HN 0.426 nan 8.230 nan 0.000 0.430 127 P HA 0.021 nan 4.420 nan 0.000 0.261 127 P C 0.559 177.861 177.300 0.002 0.000 1.183 127 P CA -0.127 62.972 63.100 -0.001 0.000 0.761 127 P CB 0.631 32.328 31.700 -0.005 0.000 0.785 128 L N 3.126 124.353 121.223 0.007 0.000 2.261 128 L HA -0.180 4.160 4.340 -0.002 0.000 0.216 128 L C 2.407 179.280 176.870 0.005 0.000 1.114 128 L CA 2.173 57.019 54.840 0.009 0.000 0.777 128 L CB -1.916 40.150 42.059 0.011 0.000 0.910 128 L HN 0.444 nan 8.230 nan 0.000 0.440 129 T N -3.960 110.596 114.554 0.003 0.000 2.822 129 T HA -0.232 4.117 4.350 -0.002 0.000 0.270 129 T C 1.155 175.855 174.700 0.001 0.000 1.064 129 T CA 1.351 63.452 62.100 0.001 0.000 1.131 129 T CB -0.286 68.582 68.868 -0.000 0.000 0.858 129 T HN 0.319 nan 8.240 nan 0.000 0.483 130 D N 0.940 121.340 120.400 -0.000 0.000 2.683 130 D HA 0.277 4.916 4.640 -0.002 0.000 0.309 130 D C -0.773 175.528 176.300 0.001 0.000 1.238 130 D CA -0.386 53.614 54.000 -0.001 0.000 0.936 130 D CB 0.056 40.853 40.800 -0.005 0.000 1.001 130 D HN 0.209 nan 8.370 nan 0.000 0.505 131 M N 1.783 121.385 119.600 0.004 0.000 2.277 131 M HA 0.274 4.753 4.480 -0.002 0.000 0.282 131 M C -1.974 174.330 176.300 0.006 0.000 1.074 131 M CA -1.670 53.634 55.300 0.006 0.000 0.954 131 M CB 1.438 34.044 32.600 0.009 0.000 1.672 131 M HN -0.146 nan 8.290 nan 0.000 0.471 132 P HA -0.048 nan 4.420 nan 0.000 0.202 132 P C 1.353 178.657 177.300 0.007 0.000 1.149 132 P CA 1.114 64.218 63.100 0.007 0.000 0.931 132 P CB 0.552 32.256 31.700 0.007 0.000 0.762 133 L N -3.664 117.564 121.223 0.008 0.000 2.515 133 L HA 0.372 4.711 4.340 -0.002 0.000 0.202 133 L C 0.557 177.432 176.870 0.008 0.000 1.056 133 L CA 0.924 55.768 54.840 0.007 0.000 0.847 133 L CB -0.132 41.931 42.059 0.007 0.000 1.131 133 L HN 0.352 nan 8.230 nan 0.000 0.484 134 G N 0.491 109.297 108.800 0.010 0.000 2.325 134 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.248 134 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.248 134 G C 0.585 175.492 174.900 0.011 0.000 1.108 134 G CA 0.459 45.567 45.100 0.013 0.000 0.881 134 G HN 0.445 nan 8.290 nan 0.000 0.494 135 T N -3.403 111.157 114.554 0.011 0.000 3.113 135 T HA 0.519 4.868 4.350 -0.002 0.000 0.263 135 T C 1.067 175.772 174.700 0.009 0.000 1.143 135 T CA 1.465 63.570 62.100 0.007 0.000 1.090 135 T CB 0.508 69.381 68.868 0.008 0.000 0.922 135 T HN 1.998 nan 8.240 nan 0.000 0.521 136 A N 0.025 122.855 122.820 0.016 0.000 2.684 136 A HA 0.682 5.001 4.320 -0.002 0.000 0.289 136 A C -0.184 177.423 177.584 0.038 0.000 1.139 136 A CA -0.862 51.187 52.037 0.021 0.000 0.793 136 A CB 0.465 19.478 19.000 0.022 0.000 1.334 136 A HN 0.237 nan 8.150 nan 0.000 0.408 137 I N 0.977 121.573 120.570 0.043 0.000 6.627 137 I HA 0.579 4.748 4.170 -0.002 0.000 0.228 137 I C 1.268 177.472 176.117 0.145 0.000 0.808 137 I CA 1.051 62.397 61.300 0.077 0.000 1.920 137 I CB 0.391 38.428 38.000 0.061 0.000 1.349 137 I HN 0.811 nan 8.210 nan 0.000 0.471 138 H N -0.498 118.585 119.070 0.021 0.000 5.332 138 H HA 0.115 4.670 4.556 -0.001 0.000 0.085 138 H C -1.365 173.979 175.328 0.027 0.000 1.317 138 H CA 0.271 56.337 56.048 0.029 0.000 0.457 138 H CB -0.359 29.429 29.762 0.043 0.000 1.624 138 H HN 0.507 nan 8.280 nan 0.000 0.085 139 N N 2.785 121.773 118.700 0.481 0.000 2.569 139 N HA 0.263 5.002 4.740 -0.002 0.000 0.254 139 N C -0.504 175.083 175.510 0.128 0.000 1.004 139 N CA -0.345 52.872 53.050 0.279 0.000 0.904 139 N CB 1.971 40.655 38.487 0.328 0.000 1.165 139 N HN 0.290 nan 8.380 nan 0.000 0.513 140 I N 0.859 121.478 120.570 0.081 0.000 3.079 140 I HA 0.241 4.410 4.170 -0.002 0.000 0.295 140 I C 0.023 176.160 176.117 0.034 0.000 1.094 140 I CA -0.202 61.127 61.300 0.049 0.000 1.295 140 I CB 0.653 38.674 38.000 0.035 0.000 1.443 140 I HN 0.487 nan 8.210 nan 0.000 0.607 141 E N 5.090 125.305 120.200 0.024 0.000 2.248 141 E HA 0.278 4.627 4.350 -0.002 0.000 0.267 141 E C 0.900 177.506 176.600 0.011 0.000 0.877 141 E CA -0.326 56.083 56.400 0.015 0.000 0.759 141 E CB 1.929 31.639 29.700 0.017 0.000 1.182 141 E HN 0.626 nan 8.360 nan 0.000 0.418 142 I N -0.847 119.727 120.570 0.007 0.000 2.335 142 I HA -0.155 4.014 4.170 -0.002 0.000 0.251 142 I C 1.060 177.181 176.117 0.007 0.000 1.129 142 I CA 1.036 62.340 61.300 0.007 0.000 1.402 142 I CB -0.601 37.402 38.000 0.004 0.000 1.069 142 I HN 0.424 nan 8.210 nan 0.000 0.424 143 T N -1.529 113.029 114.554 0.006 0.000 2.678 143 T HA 0.509 4.858 4.350 -0.002 0.000 0.260 143 T C 0.355 175.059 174.700 0.008 0.000 0.932 143 T CA -0.675 61.429 62.100 0.006 0.000 1.043 143 T CB 1.239 70.111 68.868 0.005 0.000 1.413 143 T HN 0.045 nan 8.240 nan 0.000 0.568 144 L N 0.488 121.715 121.223 0.006 0.000 2.592 144 L HA 0.505 4.844 4.340 -0.002 0.000 0.227 144 L C 1.142 178.017 176.870 0.008 0.000 1.127 144 L CA 0.402 55.246 54.840 0.006 0.000 0.884 144 L CB -0.063 41.998 42.059 0.004 0.000 1.065 144 L HN 1.006 nan 8.230 nan 0.000 0.457 145 G N -0.966 107.840 108.800 0.010 0.000 2.354 145 G HA2 0.516 4.475 3.960 -0.002 0.000 0.285 145 G HA3 0.516 4.475 3.960 -0.002 0.000 0.285 145 G C -0.289 174.621 174.900 0.018 0.000 1.390 145 G CA -0.248 44.860 45.100 0.015 0.000 1.231 145 G HN -0.067 nan 8.290 nan 0.000 0.603 146 R N 1.373 121.888 120.500 0.025 0.000 5.601 146 R HA 0.467 4.806 4.340 -0.002 0.000 0.052 146 R C 1.034 177.357 176.300 0.037 0.000 0.760 146 R CA 1.614 57.728 56.100 0.023 0.000 1.372 146 R CB -0.472 29.831 30.300 0.005 0.000 1.166 146 R HN 2.025 nan 8.270 nan 0.000 0.408 147 G N 0.515 109.328 108.800 0.023 0.000 2.237 147 G HA2 0.049 4.008 3.960 -0.002 0.000 0.153 147 G HA3 0.049 4.008 3.960 -0.002 0.000 0.153 147 G C 0.252 175.124 174.900 -0.047 0.000 1.039 147 G CA 0.375 45.495 45.100 0.033 0.000 0.719 147 G HN 0.749 nan 8.290 nan 0.000 0.491 148 G N -1.762 107.009 108.800 -0.049 0.000 3.022 148 G HA2 0.675 4.635 3.960 -0.002 0.000 0.157 148 G HA3 0.675 4.635 3.960 -0.002 0.000 0.157 148 G C 0.543 175.415 174.900 -0.046 0.000 1.468 148 G CA 0.931 45.980 45.100 -0.084 0.000 1.058 148 G HN 0.957 nan 8.290 nan 0.000 0.581 149 Q N -1.605 118.174 119.800 -0.036 0.000 0.833 149 Q HA -0.246 4.093 4.340 -0.002 0.000 0.346 149 Q C 0.872 176.864 176.000 -0.014 0.000 1.057 149 Q CA 1.156 56.949 55.803 -0.016 0.000 0.455 149 Q CB -1.385 27.356 28.738 0.005 0.000 5.217 149 Q HN 1.102 nan 8.270 nan 0.000 0.410 150 L N -0.812 120.412 121.223 0.002 0.000 2.737 150 L HA 0.359 4.698 4.340 -0.002 0.000 0.288 150 L C 1.083 177.971 176.870 0.030 0.000 1.185 150 L CA 0.627 55.468 54.840 0.001 0.000 1.127 150 L CB -0.513 41.541 42.059 -0.008 0.000 1.432 150 L HN 0.612 nan 8.230 nan 0.000 0.449 151 A N 2.875 125.704 122.820 0.016 0.000 2.195 151 A HA 0.081 4.400 4.320 -0.002 0.000 0.210 151 A C 1.466 179.096 177.584 0.077 0.000 1.165 151 A CA -0.139 51.933 52.037 0.059 0.000 0.806 151 A CB -0.045 18.927 19.000 -0.048 0.000 0.847 151 A HN 0.659 nan 8.150 nan 0.000 0.482 152 R N 1.345 121.859 120.500 0.024 0.000 2.853 152 R HA 0.258 4.597 4.340 -0.002 0.000 0.238 152 R C 1.282 177.578 176.300 -0.006 0.000 1.538 152 R CA 0.347 56.456 56.100 0.015 0.000 1.166 152 R CB -1.293 29.002 30.300 -0.008 0.000 1.201 152 R HN 0.377 nan 8.270 nan 0.000 0.606 153 A N 3.442 126.283 122.820 0.035 0.000 1.969 153 A HA -0.251 4.068 4.320 -0.002 0.000 0.223 153 A C 1.140 178.676 177.584 -0.080 0.000 1.218 153 A CA 1.956 53.978 52.037 -0.026 0.000 0.667 153 A CB -0.438 18.634 19.000 0.120 0.000 0.826 153 A HN 0.704 nan 8.150 nan 0.000 0.472 154 A N -1.261 121.534 122.820 -0.042 0.000 2.476 154 A HA 0.458 4.777 4.320 -0.002 0.000 0.275 154 A C 1.679 179.219 177.584 -0.072 0.000 1.133 154 A CA 0.669 52.668 52.037 -0.062 0.000 0.797 154 A CB -1.139 17.826 19.000 -0.058 0.000 1.081 154 A HN 2.236 nan 8.150 nan 0.000 0.510 155 G N 1.529 110.277 108.800 -0.087 0.000 2.184 155 G HA2 0.041 4.000 3.960 -0.002 0.000 0.264 155 G HA3 0.041 4.000 3.960 -0.002 0.000 0.264 155 G C 0.658 175.507 174.900 -0.085 0.000 0.975 155 G CA 0.351 45.404 45.100 -0.079 0.000 0.642 155 G HN 2.225 nan 8.290 nan 0.000 0.536 156 A N 0.355 123.105 122.820 -0.117 0.000 2.752 156 A HA 0.555 4.874 4.320 -0.002 0.000 0.292 156 A C 0.892 178.400 177.584 -0.127 0.000 1.597 156 A CA 0.817 52.777 52.037 -0.129 0.000 1.241 156 A CB -0.608 18.271 19.000 -0.202 0.000 1.061 156 A HN 1.916 nan 8.150 nan 0.000 0.576 157 V N -0.671 119.197 119.914 -0.076 0.000 2.815 157 V HA 0.968 5.087 4.120 -0.002 0.000 0.314 157 V C -0.003 176.069 176.094 -0.037 0.000 1.064 157 V CA -0.412 61.854 62.300 -0.056 0.000 0.952 157 V CB 1.643 33.438 31.823 -0.046 0.000 1.020 157 V HN 1.637 nan 8.190 nan 0.000 0.439 158 A N 2.528 125.333 122.820 -0.025 0.000 2.601 158 A HA 0.414 4.733 4.320 -0.002 0.000 0.292 158 A C -0.174 177.403 177.584 -0.012 0.000 1.284 158 A CA -0.768 51.258 52.037 -0.018 0.000 0.893 158 A CB -0.044 18.952 19.000 -0.006 0.000 1.440 158 A HN 0.885 nan 8.150 nan 0.000 0.510 159 K N 0.352 120.741 120.400 -0.020 0.000 2.185 159 K HA 0.527 4.846 4.320 -0.002 0.000 0.245 159 K C 0.029 176.621 176.600 -0.014 0.000 1.035 159 K CA 0.269 56.547 56.287 -0.015 0.000 0.847 159 K CB 0.320 32.807 32.500 -0.023 0.000 1.056 159 K HN 0.584 nan 8.250 nan 0.000 0.518 160 L N -0.248 120.969 121.223 -0.010 0.000 2.161 160 L HA 0.466 4.805 4.340 -0.002 0.000 0.248 160 L C -0.021 176.844 176.870 -0.008 0.000 1.088 160 L CA -0.994 53.842 54.840 -0.007 0.000 0.987 160 L CB 0.961 43.021 42.059 0.002 0.000 1.563 160 L HN 0.469 nan 8.230 nan 0.000 0.472 161 I N 0.697 121.265 120.570 -0.003 0.000 2.976 161 I HA 0.320 4.489 4.170 -0.002 0.000 0.328 161 I C 0.774 176.893 176.117 0.004 0.000 1.396 161 I CA -0.010 61.290 61.300 0.000 0.000 0.869 161 I CB 0.604 38.606 38.000 0.003 0.000 2.156 161 I HN 0.821 nan 8.210 nan 0.000 0.595 162 A N 3.172 125.994 122.820 0.004 0.000 5.078 162 A HA -0.314 4.005 4.320 -0.002 0.000 0.342 162 A C 0.533 178.121 177.584 0.006 0.000 1.749 162 A CA 1.544 53.584 52.037 0.005 0.000 0.700 162 A CB -0.790 18.214 19.000 0.006 0.000 1.446 162 A HN 0.552 nan 8.150 nan 0.000 0.395 163 K N 0.737 121.141 120.400 0.006 0.000 2.535 163 K HA 0.561 4.880 4.320 -0.002 0.000 0.253 163 K C -1.284 175.320 176.600 0.007 0.000 0.953 163 K CA -0.484 55.807 56.287 0.006 0.000 0.863 163 K CB 1.916 34.419 32.500 0.006 0.000 1.111 163 K HN 0.515 nan 8.250 nan 0.000 0.431 164 E N 1.238 121.442 120.200 0.007 0.000 2.256 164 E HA 0.372 4.721 4.350 -0.002 0.000 0.267 164 E C 0.020 176.623 176.600 0.006 0.000 0.892 164 E CA -0.715 55.690 56.400 0.007 0.000 0.775 164 E CB 2.279 31.984 29.700 0.008 0.000 1.207 164 E HN 0.722 nan 8.360 nan 0.000 0.420 165 G N 0.549 109.353 108.800 0.006 0.000 2.531 165 G HA2 0.272 4.232 3.960 -0.002 0.000 0.281 165 G HA3 0.272 4.232 3.960 -0.002 0.000 0.281 165 G C 0.365 175.267 174.900 0.004 0.000 1.382 165 G CA 0.003 45.105 45.100 0.004 0.000 1.045 165 G HN 0.508 nan 8.290 nan 0.000 0.533 166 K N -1.961 118.440 120.400 0.002 0.000 3.495 166 K HA -0.240 4.079 4.320 -0.002 0.000 0.315 166 K C 0.586 177.187 176.600 0.002 0.000 1.301 166 K CA 1.449 57.736 56.287 0.001 0.000 0.985 166 K CB -1.827 30.674 32.500 0.001 0.000 1.244 166 K HN 1.261 nan 8.250 nan 0.000 0.433 167 S N -2.151 113.550 115.700 0.003 0.000 3.667 167 S HA 0.050 4.519 4.470 -0.002 0.000 0.405 167 S C -0.278 174.324 174.600 0.004 0.000 0.913 167 S CA 0.907 59.108 58.200 0.003 0.000 1.288 167 S CB -1.619 61.582 63.200 0.002 0.000 0.905 167 S HN 1.426 nan 8.310 nan 0.000 0.550 168 A N 0.191 123.014 122.820 0.005 0.000 2.530 168 A HA 0.761 5.080 4.320 -0.002 0.000 0.297 168 A C 0.117 177.706 177.584 0.009 0.000 1.059 168 A CA 0.135 52.176 52.037 0.007 0.000 0.782 168 A CB 1.254 20.257 19.000 0.006 0.000 1.301 168 A HN 0.443 nan 8.150 nan 0.000 0.394 169 T N 0.687 115.247 114.554 0.009 0.000 2.600 169 T HA 0.679 5.029 4.350 -0.002 0.000 0.201 169 T C -0.758 173.945 174.700 0.005 0.000 0.897 169 T CA 0.043 62.147 62.100 0.007 0.000 1.337 169 T CB -0.625 68.246 68.868 0.006 0.000 1.978 169 T HN 1.620 nan 8.240 nan 0.000 0.425 170 L N 1.024 122.248 121.223 0.001 0.000 0.762 170 L HA -0.133 4.206 4.340 -0.002 0.000 0.363 170 L C -0.754 176.108 176.870 -0.014 0.000 1.004 170 L CA 0.271 55.110 54.840 -0.002 0.000 1.223 170 L CB -0.355 41.707 42.059 0.005 0.000 0.295 170 L HN 0.568 nan 8.230 nan 0.000 0.182 171 K N 4.506 124.891 120.400 -0.025 0.000 2.562 171 K HA 0.517 4.836 4.320 -0.002 0.000 0.206 171 K C -0.365 176.207 176.600 -0.047 0.000 1.033 171 K CA -0.676 55.582 56.287 -0.050 0.000 1.029 171 K CB 0.827 33.288 32.500 -0.064 0.000 1.393 171 K HN 0.303 nan 8.250 nan 0.000 0.539 172 L N 3.354 124.555 121.223 -0.037 0.000 2.499 172 L HA -0.003 4.336 4.340 -0.002 0.000 0.281 172 L C -0.958 175.885 176.870 -0.045 0.000 1.234 172 L CA -0.943 53.878 54.840 -0.031 0.000 0.839 172 L CB -0.100 41.949 42.059 -0.018 0.000 1.104 172 L HN 0.325 nan 8.230 nan 0.000 0.500 173 P HA -0.098 nan 4.420 nan 0.000 0.206 173 P C 1.138 178.416 177.300 -0.037 0.000 1.085 173 P CA 0.874 63.950 63.100 -0.039 0.000 0.746 173 P CB -0.108 31.573 31.700 -0.032 0.000 0.586 174 S N -1.479 114.207 115.700 -0.024 0.000 2.547 174 S HA 0.002 4.471 4.470 -0.002 0.000 0.235 174 S C 1.984 176.578 174.600 -0.010 0.000 0.980 174 S CA 0.893 59.084 58.200 -0.015 0.000 0.941 174 S CB -1.727 61.468 63.200 -0.008 0.000 0.763 174 S HN 0.486 nan 8.310 nan 0.000 0.532 175 G N 0.554 109.345 108.800 -0.014 0.000 3.233 175 G HA2 0.374 4.333 3.960 -0.002 0.000 0.227 175 G HA3 0.374 4.333 3.960 -0.002 0.000 0.227 175 G C 0.154 175.052 174.900 -0.003 0.000 1.175 175 G CA -0.223 44.873 45.100 -0.006 0.000 0.781 175 G HN 0.382 nan 8.290 nan 0.000 0.542 176 E N -1.420 118.765 120.200 -0.025 0.000 3.395 176 E HA -0.233 4.116 4.350 -0.002 0.000 0.254 176 E C -0.239 176.320 176.600 -0.069 0.000 1.446 176 E CA 1.030 57.397 56.400 -0.055 0.000 2.083 176 E CB -1.471 28.248 29.700 0.032 0.000 2.051 176 E HN 0.159 nan 8.360 nan 0.000 0.502 177 V N 1.795 121.676 119.914 -0.055 0.000 2.680 177 V HA 0.685 4.804 4.120 -0.002 0.000 0.309 177 V C 0.619 176.734 176.094 0.036 0.000 1.052 177 V CA -0.095 62.185 62.300 -0.034 0.000 0.908 177 V CB 1.835 33.611 31.823 -0.078 0.000 1.001 177 V HN 0.682 nan 8.190 nan 0.000 0.431 178 R N 3.370 123.888 120.500 0.030 0.000 3.080 178 R HA 0.909 5.248 4.340 -0.002 0.000 0.248 178 R C -2.074 174.244 176.300 0.031 0.000 1.324 178 R CA -0.976 55.152 56.100 0.047 0.000 1.036 178 R CB 1.162 31.493 30.300 0.052 0.000 1.360 178 R HN 0.356 nan 8.270 nan 0.000 0.479 179 L N 1.115 122.355 121.223 0.028 0.000 2.404 179 L HA 0.556 4.895 4.340 -0.002 0.000 0.272 179 L C -0.849 176.030 176.870 0.014 0.000 0.980 179 L CA -0.173 54.678 54.840 0.017 0.000 0.836 179 L CB 1.757 43.823 42.059 0.011 0.000 1.238 179 L HN 0.533 nan 8.230 nan 0.000 0.408 180 I N 0.206 120.783 120.570 0.012 0.000 2.892 180 I HA 0.446 4.615 4.170 -0.002 0.000 0.306 180 I C 0.253 176.375 176.117 0.008 0.000 1.078 180 I CA -0.917 60.389 61.300 0.011 0.000 1.032 180 I CB 2.350 40.358 38.000 0.013 0.000 1.229 180 I HN 0.434 nan 8.210 nan 0.000 0.435 181 S N 2.090 117.794 115.700 0.007 0.000 2.554 181 S HA -0.079 4.390 4.470 -0.002 0.000 0.290 181 S C 0.854 175.458 174.600 0.006 0.000 1.309 181 S CA 0.072 58.276 58.200 0.006 0.000 1.047 181 S CB 0.513 63.715 63.200 0.005 0.000 0.828 181 S HN 0.540 nan 8.310 nan 0.000 0.509 182 K N 1.652 122.055 120.400 0.005 0.000 2.356 182 K HA 0.136 4.455 4.320 -0.002 0.000 0.195 182 K C 0.389 176.991 176.600 0.005 0.000 1.037 182 K CA 0.567 56.857 56.287 0.005 0.000 1.014 182 K CB 0.027 32.530 32.500 0.004 0.000 0.815 182 K HN 0.429 nan 8.250 nan 0.000 0.507 183 N N 0.747 119.450 118.700 0.004 0.000 2.542 183 N HA -0.039 4.700 4.740 -0.002 0.000 0.234 183 N C -0.524 174.988 175.510 0.004 0.000 1.257 183 N CA 0.166 53.218 53.050 0.002 0.000 0.883 183 N CB -0.498 37.990 38.487 0.001 0.000 1.197 183 N HN 0.171 nan 8.380 nan 0.000 0.488 184 C N 0.142 119.446 119.300 0.006 0.000 2.668 184 C HA 0.753 5.212 4.460 -0.002 0.000 0.355 184 C C 0.185 175.181 174.990 0.009 0.000 1.277 184 C CA -0.316 58.707 59.018 0.008 0.000 1.787 184 C CB 1.199 28.946 27.740 0.012 0.000 2.233 184 C HN 0.491 nan 8.230 nan 0.000 0.495 185 S N 1.512 117.219 115.700 0.011 0.000 2.627 185 S HA 0.957 5.426 4.470 -0.002 0.000 0.283 185 S C -0.797 173.813 174.600 0.015 0.000 1.127 185 S CA -0.036 58.169 58.200 0.009 0.000 0.863 185 S CB 1.591 64.792 63.200 0.002 0.000 1.121 185 S HN 1.997 nan 8.310 nan 0.000 0.479 186 A N 0.235 123.063 122.820 0.013 0.000 2.588 186 A HA 0.746 5.065 4.320 -0.002 0.000 0.290 186 A C 0.514 178.086 177.584 -0.020 0.000 1.136 186 A CA -0.386 51.657 52.037 0.010 0.000 0.681 186 A CB 0.258 19.291 19.000 0.055 0.000 1.282 186 A HN 0.800 nan 8.150 nan 0.000 0.421 187 T N 0.158 114.649 114.554 -0.106 0.000 2.962 187 T HA 0.077 4.426 4.350 -0.002 0.000 0.270 187 T C 0.761 175.462 174.700 0.002 0.000 1.088 187 T CA 1.362 63.371 62.100 -0.151 0.000 1.127 187 T CB -0.483 68.060 68.868 -0.541 0.000 0.883 187 T HN 1.534 nan 8.240 nan 0.000 0.493 188 V N 0.316 120.284 119.914 0.091 0.000 5.306 188 V HA -0.238 3.881 4.120 -0.002 0.000 0.296 188 V C 1.508 177.693 176.094 0.153 0.000 0.463 188 V CA 0.786 63.154 62.300 0.113 0.000 0.715 188 V CB -2.401 29.457 31.823 0.059 0.000 0.548 188 V HN 0.621 nan 8.190 nan 0.000 1.307 189 G N -1.335 107.643 108.800 0.296 0.000 2.692 189 G HA2 0.161 4.120 3.960 -0.002 0.000 0.209 189 G HA3 0.161 4.120 3.960 -0.002 0.000 0.209 189 G C 0.573 175.546 174.900 0.122 0.000 1.166 189 G CA 0.751 46.021 45.100 0.285 0.000 0.844 189 G HN 0.972 nan 8.290 nan 0.000 0.596 190 Q N -0.665 119.118 119.800 -0.029 0.000 2.481 190 Q HA -0.170 4.169 4.340 -0.002 0.000 0.272 190 Q C -1.125 174.786 176.000 -0.149 0.000 1.157 190 Q CA 0.093 55.795 55.803 -0.169 0.000 0.935 190 Q CB -1.237 27.474 28.738 -0.044 0.000 1.338 190 Q HN 0.301 nan 8.270 nan 0.000 0.494 191 V N -1.601 118.222 119.914 -0.152 0.000 2.971 191 V HA 0.777 4.896 4.120 -0.002 0.000 0.309 191 V C 0.616 176.661 176.094 -0.080 0.000 1.130 191 V CA 0.029 62.273 62.300 -0.093 0.000 0.964 191 V CB 2.018 33.815 31.823 -0.042 0.000 1.029 191 V HN 0.195 nan 8.190 nan 0.000 0.427 192 G N 1.751 110.507 108.800 -0.074 0.000 5.068 192 G HA2 0.291 4.250 3.960 -0.002 0.000 0.218 192 G HA3 0.291 4.250 3.960 -0.002 0.000 0.218 192 G C -0.319 174.553 174.900 -0.047 0.000 0.891 192 G CA -0.149 44.932 45.100 -0.031 0.000 0.776 192 G HN 0.845 nan 8.290 nan 0.000 0.284 193 N N -1.331 117.327 118.700 -0.070 0.000 4.102 193 N HA -0.188 4.551 4.740 -0.002 0.000 0.315 193 N C 0.472 175.917 175.510 -0.108 0.000 2.203 193 N CA 0.876 53.879 53.050 -0.080 0.000 2.949 193 N CB -0.355 38.130 38.487 -0.003 0.000 0.308 193 N HN 0.407 nan 8.380 nan 0.000 0.727 194 V N 1.506 121.338 119.914 -0.136 0.000 3.263 194 V HA 0.276 4.395 4.120 -0.002 0.000 0.248 194 V C 1.807 177.846 176.094 -0.091 0.000 1.145 194 V CA 2.014 64.244 62.300 -0.116 0.000 1.107 194 V CB 0.006 31.749 31.823 -0.133 0.000 0.797 194 V HN 0.851 nan 8.190 nan 0.000 0.467 195 G N 0.356 109.101 108.800 -0.092 0.000 2.484 195 G HA2 -0.147 3.813 3.960 -0.002 0.000 0.218 195 G HA3 -0.147 3.813 3.960 -0.002 0.000 0.218 195 G C 1.591 176.456 174.900 -0.059 0.000 1.130 195 G CA 1.351 46.421 45.100 -0.049 0.000 0.784 195 G HN 0.713 nan 8.290 nan 0.000 0.543 196 V N -0.650 119.210 119.914 -0.091 0.000 2.594 196 V HA -0.079 4.040 4.120 -0.002 0.000 0.253 196 V C 1.821 177.841 176.094 -0.124 0.000 1.069 196 V CA 2.078 64.294 62.300 -0.140 0.000 1.082 196 V CB -0.547 31.127 31.823 -0.248 0.000 0.680 196 V HN 0.233 nan 8.190 nan 0.000 0.469 197 N N -0.341 118.305 118.700 -0.091 0.000 2.220 197 N HA 0.086 4.825 4.740 -0.002 0.000 0.195 197 N C 1.631 177.115 175.510 -0.044 0.000 1.123 197 N CA 0.535 53.546 53.050 -0.065 0.000 0.874 197 N CB 0.087 38.541 38.487 -0.054 0.000 0.995 197 N HN 0.660 nan 8.380 nan 0.000 0.498 198 Q N 0.995 120.772 119.800 -0.040 0.000 2.230 198 Q HA 0.008 4.347 4.340 -0.002 0.000 0.202 198 Q C -0.143 175.848 176.000 -0.015 0.000 0.963 198 Q CA 0.781 56.572 55.803 -0.019 0.000 0.866 198 Q CB 0.250 28.985 28.738 -0.004 0.000 0.931 198 Q HN 0.257 nan 8.270 nan 0.000 0.452 199 K N 0.981 121.365 120.400 -0.028 0.000 2.344 199 K HA 0.014 4.333 4.320 -0.002 0.000 0.260 199 K C -0.032 176.557 176.600 -0.019 0.000 0.988 199 K CA 0.019 56.291 56.287 -0.026 0.000 0.909 199 K CB 0.425 32.901 32.500 -0.041 0.000 0.968 199 K HN 0.067 nan 8.250 nan 0.000 0.505 200 R N 1.591 122.083 120.500 -0.014 0.000 2.604 200 R HA 0.173 4.512 4.340 -0.002 0.000 0.287 200 R C 1.150 177.446 176.300 -0.007 0.000 0.970 200 R CA -0.468 55.627 56.100 -0.008 0.000 0.946 200 R CB 0.676 30.974 30.300 -0.003 0.000 1.127 200 R HN 0.586 nan 8.270 nan 0.000 0.473 201 L N 1.813 123.035 121.223 -0.002 0.000 1.994 201 L HA -0.022 4.318 4.340 -0.002 0.000 0.208 201 L C 1.531 178.404 176.870 0.006 0.000 1.071 201 L CA 1.853 56.695 54.840 0.004 0.000 0.745 201 L CB -0.507 41.558 42.059 0.010 0.000 0.892 201 L HN 1.097 nan 8.230 nan 0.000 0.431 202 G N -1.314 107.489 108.800 0.006 0.000 1.829 202 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.214 202 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.214 202 G C 0.154 175.060 174.900 0.009 0.000 1.627 202 G CA -0.243 44.860 45.100 0.006 0.000 1.390 202 G HN 0.064 nan 8.290 nan 0.000 0.458 203 R N 0.751 121.259 120.500 0.013 0.000 2.559 203 R HA 0.673 5.012 4.340 -0.002 0.000 0.448 203 R C 0.872 177.188 176.300 0.026 0.000 0.953 203 R CA 1.208 57.317 56.100 0.015 0.000 1.086 203 R CB -0.001 30.305 30.300 0.009 0.000 1.491 203 R HN 2.213 nan 8.270 nan 0.000 0.597 204 A N -0.102 122.739 122.820 0.035 0.000 5.953 204 A HA -0.124 4.195 4.320 -0.002 0.000 0.267 204 A C 1.306 178.925 177.584 0.059 0.000 2.116 204 A CA 1.867 53.940 52.037 0.060 0.000 0.711 204 A CB -1.654 17.392 19.000 0.077 0.000 1.100 204 A HN 1.092 nan 8.150 nan 0.000 0.364 205 G N -2.550 106.302 108.800 0.086 0.000 4.766 205 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.314 205 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.314 205 G C 1.539 176.467 174.900 0.047 0.000 1.427 205 G CA 1.921 47.045 45.100 0.041 0.000 1.024 205 G HN 2.578 nan 8.290 nan 0.000 0.754 206 S N 0.801 116.518 115.700 0.029 0.000 2.489 206 S HA 0.585 5.054 4.470 -0.002 0.000 0.237 206 S C 0.760 175.387 174.600 0.045 0.000 1.220 206 S CA 1.021 59.239 58.200 0.031 0.000 1.231 206 S CB -0.040 63.164 63.200 0.007 0.000 0.900 206 S HN 0.841 nan 8.310 nan 0.000 0.492 207 K N 0.100 120.540 120.400 0.066 0.000 2.350 207 K HA 0.320 4.639 4.320 -0.002 0.000 0.160 207 K C 1.205 177.846 176.600 0.069 0.000 1.946 207 K CA 0.284 56.605 56.287 0.057 0.000 1.138 207 K CB -0.180 32.341 32.500 0.036 0.000 1.916 207 K HN 0.216 nan 8.250 nan 0.000 0.522 208 R N -0.442 120.116 120.500 0.096 0.000 2.076 208 R HA 0.212 4.552 4.340 -0.002 0.000 0.203 208 R C 1.622 177.999 176.300 0.128 0.000 1.229 208 R CA 1.108 57.263 56.100 0.092 0.000 1.094 208 R CB -0.988 29.364 30.300 0.087 0.000 0.991 208 R HN 0.265 nan 8.270 nan 0.000 0.471 209 W N 1.709 123.006 121.300 -0.004 0.000 2.331 209 W HA -0.144 4.514 4.660 -0.003 0.000 0.291 209 W C 0.749 177.267 176.519 -0.003 0.000 1.214 209 W CA 1.215 58.556 57.345 -0.006 0.000 1.228 209 W CB -0.153 29.298 29.460 -0.014 0.000 1.135 209 W HN 0.155 nan 8.180 nan 0.000 0.537 210 L N 0.421 121.818 121.223 0.290 0.000 2.700 210 L HA -0.034 4.305 4.340 -0.002 0.000 0.240 210 L C 2.056 178.996 176.870 0.115 0.000 1.162 210 L CA 1.065 56.024 54.840 0.198 0.000 0.874 210 L CB -1.136 41.004 42.059 0.135 0.000 1.001 210 L HN 0.068 nan 8.230 nan 0.000 0.447 211 G N -0.989 107.848 108.800 0.062 0.000 2.535 211 G HA2 0.132 4.091 3.960 -0.002 0.000 0.191 211 G HA3 0.132 4.091 3.960 -0.002 0.000 0.191 211 G C 0.121 174.992 174.900 -0.048 0.000 1.242 211 G CA -0.067 45.044 45.100 0.018 0.000 0.797 211 G HN 0.146 nan 8.290 nan 0.000 0.863 212 K N 0.141 120.465 120.400 -0.127 0.000 2.610 212 K HA 0.368 4.687 4.320 -0.002 0.000 0.278 212 K C -0.776 175.567 176.600 -0.429 0.000 0.964 212 K CA -0.836 55.318 56.287 -0.220 0.000 0.859 212 K CB 1.422 33.836 32.500 -0.143 0.000 1.434 212 K HN -0.049 nan 8.250 nan 0.000 0.410 213 R N 1.208 121.395 120.500 -0.522 0.000 2.801 213 R HA 0.238 4.577 4.340 -0.002 0.000 0.273 213 R C -2.326 173.719 176.300 -0.425 0.000 1.080 213 R CA -1.774 53.872 56.100 -0.756 0.000 1.197 213 R CB -0.660 29.309 30.300 -0.551 0.000 1.109 213 R HN 0.505 nan 8.270 nan 0.000 0.535 214 P HA -0.124 nan 4.420 nan 0.000 0.261 214 P C 0.694 177.934 177.300 -0.100 0.000 1.165 214 P CA 0.494 63.526 63.100 -0.114 0.000 0.759 214 P CB 0.442 32.130 31.700 -0.020 0.000 0.772 215 V N 4.558 124.428 119.914 -0.074 0.000 3.354 215 V HA 0.014 4.133 4.120 -0.002 0.000 0.258 215 V C 0.474 176.530 176.094 -0.062 0.000 1.159 215 V CA 0.820 63.070 62.300 -0.083 0.000 1.125 215 V CB 0.386 32.165 31.823 -0.073 0.000 0.774 215 V HN 0.149 nan 8.190 nan 0.000 0.464 216 V N 0.755 120.650 119.914 -0.032 0.000 2.532 216 V HA 0.506 4.625 4.120 -0.002 0.000 0.295 216 V C 0.831 176.928 176.094 0.005 0.000 1.041 216 V CA -0.265 62.023 62.300 -0.021 0.000 0.926 216 V CB 1.503 33.317 31.823 -0.015 0.000 0.992 216 V HN 0.444 nan 8.190 nan 0.000 0.457 217 R N 2.250 122.756 120.500 0.011 0.000 2.342 217 R HA 0.552 4.891 4.340 -0.002 0.000 0.179 217 R C 0.708 177.012 176.300 0.006 0.000 0.989 217 R CA 1.008 57.132 56.100 0.039 0.000 1.125 217 R CB 0.100 30.462 30.300 0.104 0.000 1.211 217 R HN 1.299 nan 8.270 nan 0.000 0.568 218 G N -0.360 108.429 108.800 -0.018 0.000 2.781 218 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.683 218 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.683 218 G C 0.543 175.391 174.900 -0.087 0.000 1.390 218 G CA -0.242 44.832 45.100 -0.043 0.000 0.850 218 G HN 0.510 nan 8.290 nan 0.000 0.557 219 V N 1.110 120.970 119.914 -0.090 0.000 2.295 219 V HA -0.020 4.100 4.120 -0.002 0.000 0.246 219 V C 2.702 178.618 176.094 -0.298 0.000 1.049 219 V CA 3.036 65.178 62.300 -0.264 0.000 1.024 219 V CB -0.627 31.110 31.823 -0.144 0.000 0.648 219 V HN 2.599 nan 8.190 nan 0.000 0.447 220 V N 0.385 120.208 119.914 -0.153 0.000 3.919 220 V HA -0.414 3.705 4.120 -0.002 0.000 0.203 220 V C 0.787 176.804 176.094 -0.129 0.000 0.540 220 V CA 1.342 63.577 62.300 -0.108 0.000 0.950 220 V CB -1.412 30.370 31.823 -0.069 0.000 1.024 220 V HN 0.950 nan 8.190 nan 0.000 1.096 221 M N -1.561 117.931 119.600 -0.180 0.000 7.319 221 M HA -0.259 4.220 4.480 -0.002 0.000 0.097 221 M C 0.564 176.775 176.300 -0.149 0.000 0.480 221 M CA 2.182 57.385 55.300 -0.162 0.000 1.311 221 M CB -1.353 31.194 32.600 -0.089 0.000 0.421 221 M HN 0.854 nan 8.290 nan 0.000 0.169 222 N N -1.228 117.420 118.700 -0.087 0.000 2.471 222 N HA -0.142 4.597 4.740 -0.002 0.000 0.286 222 N C -2.569 172.916 175.510 -0.042 0.000 1.327 222 N CA 0.141 53.159 53.050 -0.053 0.000 0.657 222 N CB -0.737 37.725 38.487 -0.040 0.000 0.901 222 N HN 0.461 nan 8.380 nan 0.000 0.531 223 P HA -0.131 nan 4.420 nan 0.000 0.221 223 P C 1.163 178.479 177.300 0.027 0.000 1.145 223 P CA 0.689 63.794 63.100 0.007 0.000 0.795 223 P CB 0.400 32.106 31.700 0.011 0.000 0.775 224 V N -0.374 119.547 119.914 0.012 0.000 2.374 224 V HA -0.130 3.989 4.120 -0.002 0.000 0.241 224 V C 1.569 177.667 176.094 0.007 0.000 1.034 224 V CA 1.778 64.084 62.300 0.009 0.000 1.037 224 V CB -1.263 30.560 31.823 0.000 0.000 0.682 224 V HN 0.006 nan 8.190 nan 0.000 0.463 225 D N -0.905 119.499 120.400 0.005 0.000 2.311 225 D HA -0.099 4.540 4.640 -0.002 0.000 0.212 225 D C 0.747 177.075 176.300 0.048 0.000 0.972 225 D CA 1.254 55.256 54.000 0.004 0.000 0.887 225 D CB -0.011 40.788 40.800 -0.002 0.000 0.915 225 D HN 0.444 nan 8.370 nan 0.000 0.497 226 H N -2.817 116.230 119.070 -0.038 0.000 3.123 226 H HA 0.117 4.673 4.556 -0.000 0.000 0.346 226 H C -2.230 173.127 175.328 0.048 0.000 1.138 226 H CA -1.437 54.615 56.048 0.005 0.000 1.273 226 H CB 1.790 31.542 29.762 -0.016 0.000 1.926 226 H HN -0.310 nan 8.280 nan 0.000 0.524 227 P HA -0.197 nan 4.420 nan 0.000 0.219 227 P C 0.234 177.727 177.300 0.322 0.000 1.151 227 P CA 1.709 64.958 63.100 0.249 0.000 0.850 227 P CB 0.012 31.834 31.700 0.203 0.000 0.784 228 H N -2.583 116.635 119.070 0.245 0.000 2.824 228 H HA 0.741 5.296 4.556 -0.001 0.000 0.345 228 H C 0.327 175.667 175.328 0.020 0.000 1.252 228 H CA -0.462 55.635 56.048 0.081 0.000 1.246 228 H CB 1.313 31.089 29.762 0.024 0.000 1.908 228 H HN 0.152 nan 8.280 nan 0.000 0.601 229 G N -1.744 106.921 108.800 -0.226 0.000 2.325 229 G HA2 0.472 4.431 3.960 -0.002 0.000 0.285 229 G HA3 0.472 4.431 3.960 -0.002 0.000 0.285 229 G C -0.110 174.729 174.900 -0.101 0.000 1.303 229 G CA 0.417 45.348 45.100 -0.281 0.000 0.970 229 G HN 1.868 nan 8.290 nan 0.000 0.490 230 G N -1.770 106.977 108.800 -0.089 0.000 2.728 230 G HA2 0.489 4.448 3.960 -0.002 0.000 0.294 230 G HA3 0.489 4.448 3.960 -0.002 0.000 0.294 230 G C 1.320 176.200 174.900 -0.033 0.000 1.342 230 G CA 1.183 46.257 45.100 -0.045 0.000 0.866 230 G HN 3.228 nan 8.290 nan 0.000 0.534 231 G N -1.448 107.341 108.800 -0.019 0.000 2.757 231 G HA2 0.308 4.267 3.960 -0.002 0.000 0.638 231 G HA3 0.308 4.267 3.960 -0.002 0.000 0.638 231 G C 0.816 175.708 174.900 -0.014 0.000 1.344 231 G CA 0.859 45.952 45.100 -0.012 0.000 0.855 231 G HN 2.242 nan 8.290 nan 0.000 0.537 232 E N -0.853 119.341 120.200 -0.010 0.000 2.106 232 E HA 0.217 4.566 4.350 -0.002 0.000 0.192 232 E C 1.781 178.373 176.600 -0.013 0.000 0.984 232 E CA 1.693 58.087 56.400 -0.010 0.000 0.806 232 E CB 0.043 29.739 29.700 -0.006 0.000 0.750 232 E HN 1.680 nan 8.360 nan 0.000 0.458 233 G N 0.772 109.564 108.800 -0.013 0.000 3.851 233 G HA2 -0.022 3.937 3.960 -0.002 0.000 0.194 233 G HA3 -0.022 3.937 3.960 -0.002 0.000 0.194 233 G C 0.049 174.940 174.900 -0.015 0.000 1.402 233 G CA -0.200 44.890 45.100 -0.016 0.000 0.901 233 G HN 0.175 nan 8.290 nan 0.000 0.685 234 R N 1.408 121.904 120.500 -0.008 0.000 2.863 234 R HA 0.696 5.035 4.340 -0.002 0.000 0.273 234 R C -0.069 176.232 176.300 0.002 0.000 1.057 234 R CA 0.414 56.513 56.100 -0.002 0.000 1.191 234 R CB 0.042 30.344 30.300 0.004 0.000 1.104 234 R HN 0.586 nan 8.270 nan 0.000 0.519 235 A N 1.221 124.052 122.820 0.017 0.000 2.386 235 A HA 0.531 4.850 4.320 -0.002 0.000 0.311 235 A C -2.276 175.350 177.584 0.071 0.000 1.068 235 A CA -1.894 50.173 52.037 0.050 0.000 0.743 235 A CB 1.503 20.547 19.000 0.074 0.000 1.258 235 A HN 0.804 nan 8.150 nan 0.000 0.429 236 P HA 0.146 nan 4.420 nan 0.000 0.232 236 P C 0.231 177.566 177.300 0.059 0.000 1.738 236 P CA 0.029 63.177 63.100 0.080 0.000 0.948 236 P CB -1.033 30.720 31.700 0.089 0.000 1.943 237 I N -3.429 117.159 120.570 0.031 0.000 3.112 237 I HA 0.303 4.472 4.170 -0.002 0.000 0.284 237 I C 1.485 177.625 176.117 0.039 0.000 1.227 237 I CA 0.413 61.703 61.300 -0.016 0.000 1.369 237 I CB -0.555 37.433 38.000 -0.019 0.000 1.376 237 I HN 0.295 nan 8.210 nan 0.000 0.608 238 G N 3.392 112.256 108.800 0.107 0.000 2.480 238 G HA2 -0.365 3.594 3.960 -0.002 0.000 0.246 238 G HA3 -0.365 3.594 3.960 -0.002 0.000 0.246 238 G C 0.887 175.849 174.900 0.104 0.000 1.073 238 G CA 0.577 45.766 45.100 0.149 0.000 0.643 238 G HN 0.785 nan 8.290 nan 0.000 0.525 239 R N 1.316 121.860 120.500 0.073 0.000 4.054 239 R HA 0.346 4.685 4.340 -0.002 0.000 0.227 239 R C 0.131 176.477 176.300 0.078 0.000 1.902 239 R CA 0.375 56.512 56.100 0.061 0.000 1.590 239 R CB -0.344 29.989 30.300 0.054 0.000 1.245 239 R HN 0.534 nan 8.270 nan 0.000 0.647 240 K N 0.185 120.655 120.400 0.117 0.000 5.829 240 K HA -0.144 4.175 4.320 -0.002 0.000 0.459 240 K C -0.594 176.078 176.600 0.121 0.000 1.139 240 K CA 0.457 56.838 56.287 0.156 0.000 1.349 240 K CB -1.032 31.529 32.500 0.103 0.000 1.801 240 K HN 0.225 nan 8.250 nan 0.000 0.385 241 S N 1.520 117.267 115.700 0.079 0.000 2.668 241 S HA 0.176 4.645 4.470 -0.002 0.000 0.244 241 S C -2.138 172.443 174.600 -0.032 0.000 1.140 241 S CA -0.698 57.413 58.200 -0.149 0.000 1.134 241 S CB 0.665 63.393 63.200 -0.786 0.000 0.954 241 S HN 0.378 nan 8.310 nan 0.000 0.490 242 P HA 0.242 nan 4.420 nan 0.000 0.290 242 P C -0.242 177.099 177.300 0.068 0.000 1.275 242 P CA -0.285 62.868 63.100 0.088 0.000 0.841 242 P CB 0.748 32.567 31.700 0.199 0.000 1.042 243 T N -0.577 113.925 114.554 -0.087 0.000 2.734 243 T HA 0.147 4.496 4.350 -0.002 0.000 0.269 243 T C 0.014 174.717 174.700 0.005 0.000 0.964 243 T CA 0.136 62.088 62.100 -0.246 0.000 1.226 243 T CB -1.667 67.091 68.868 -0.184 0.000 0.910 243 T HN 0.638 nan 8.240 nan 0.000 0.534 244 T N 3.997 118.553 114.554 0.003 0.000 0.542 244 T HA -0.094 4.255 4.350 -0.002 0.000 0.774 244 T C -2.542 172.253 174.700 0.159 0.000 0.992 244 T CA -0.719 61.427 62.100 0.078 0.000 4.076 244 T CB -1.017 67.906 68.868 0.092 0.000 2.303 244 T HN 0.557 nan 8.240 nan 0.000 0.398 245 P HA -0.077 nan 4.420 nan 0.000 0.220 245 P C -0.049 177.361 177.300 0.183 0.000 1.000 245 P CA 0.552 63.730 63.100 0.131 0.000 1.063 245 P CB 0.011 31.752 31.700 0.068 0.000 1.023 246 W N 3.572 124.898 121.300 0.044 0.000 3.797 246 W HA 0.317 4.977 4.660 -0.000 0.000 0.217 246 W C 0.261 176.814 176.519 0.058 0.000 0.934 246 W CA 1.638 59.013 57.345 0.050 0.000 2.464 246 W CB 0.098 29.597 29.460 0.064 0.000 1.165 246 W HN 0.432 nan 8.180 nan 0.000 0.677 247 G N 2.207 111.360 108.800 0.589 0.000 2.860 247 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.547 247 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.547 247 G C -0.413 174.768 174.900 0.468 0.000 1.103 247 G CA -0.016 45.301 45.100 0.363 0.000 1.126 247 G HN 0.583 nan 8.290 nan 0.000 0.490 248 Y N 0.751 121.187 120.300 0.228 0.000 2.457 248 Y HA 0.291 4.840 4.550 -0.002 0.000 0.292 248 Y C -0.380 175.579 175.900 0.098 0.000 1.125 248 Y CA -0.001 58.185 58.100 0.143 0.000 1.254 248 Y CB -1.068 37.385 38.460 -0.011 0.000 1.012 248 Y HN 0.412 nan 8.280 nan 0.000 0.555 249 P HA 0.254 nan 4.420 nan 0.000 0.231 249 P C 0.635 177.873 177.300 -0.103 0.000 1.756 249 P CA 1.072 63.992 63.100 -0.300 0.000 0.990 249 P CB 0.101 31.546 31.700 -0.426 0.000 1.973 250 A N 1.665 124.478 122.820 -0.013 0.000 3.102 250 A HA -0.408 3.911 4.320 -0.002 0.000 0.332 250 A C 1.213 178.799 177.584 0.003 0.000 1.862 250 A CA 2.209 54.251 52.037 0.007 0.000 0.967 250 A CB -2.041 16.951 19.000 -0.014 0.000 1.442 250 A HN 0.382 nan 8.150 nan 0.000 0.640 251 L N -3.583 117.626 121.223 -0.023 0.000 3.519 251 L HA 0.034 4.373 4.340 -0.002 0.000 0.056 251 L C 1.888 178.737 176.870 -0.035 0.000 4.396 251 L CA 3.516 58.339 54.840 -0.029 0.000 0.548 251 L CB -1.685 40.361 42.059 -0.022 0.000 3.530 251 L HN 3.026 nan 8.230 nan 0.000 0.816 252 G N -0.942 107.834 108.800 -0.040 0.000 2.697 252 G HA2 0.351 4.310 3.960 -0.002 0.000 0.684 252 G HA3 0.351 4.310 3.960 -0.002 0.000 0.684 252 G C -0.677 174.175 174.900 -0.081 0.000 1.274 252 G CA -0.263 44.802 45.100 -0.058 0.000 0.806 252 G HN 0.465 nan 8.290 nan 0.000 0.644 253 R N -0.426 120.015 120.500 -0.098 0.000 3.015 253 R HA 0.845 5.184 4.340 -0.002 0.000 0.258 253 R C 0.232 176.462 176.300 -0.116 0.000 1.172 253 R CA -0.816 55.217 56.100 -0.112 0.000 1.003 253 R CB 0.784 31.002 30.300 -0.137 0.000 1.326 253 R HN 1.244 nan 8.270 nan 0.000 0.449 254 R N 0.949 121.387 120.500 -0.105 0.000 2.532 254 R HA -0.142 4.197 4.340 -0.002 0.000 0.317 254 R C -1.759 174.496 176.300 -0.075 0.000 1.026 254 R CA 0.671 56.716 56.100 -0.092 0.000 0.846 254 R CB -1.512 28.717 30.300 -0.120 0.000 2.375 254 R HN 0.502 nan 8.270 nan 0.000 0.497 255 S N 3.567 119.248 115.700 -0.032 0.000 2.478 255 S HA 0.877 5.346 4.470 -0.002 0.000 0.312 255 S C -0.634 173.989 174.600 0.038 0.000 1.094 255 S CA -0.794 57.412 58.200 0.009 0.000 1.081 255 S CB 0.561 63.758 63.200 -0.004 0.000 1.007 255 S HN 0.479 nan 8.310 nan 0.000 0.475 256 R N 2.939 123.492 120.500 0.088 0.000 2.846 256 R HA 0.561 4.901 4.340 -0.002 0.000 0.263 256 R C -0.071 176.267 176.300 0.063 0.000 1.080 256 R CA -0.750 55.394 56.100 0.072 0.000 0.961 256 R CB 0.982 31.336 30.300 0.091 0.000 1.231 256 R HN 0.691 nan 8.270 nan 0.000 0.465 257 K N 0.004 120.424 120.400 0.033 0.000 2.770 257 K HA 0.317 4.636 4.320 -0.002 0.000 0.195 257 K C 1.651 178.247 176.600 -0.006 0.000 1.515 257 K CA -0.080 56.213 56.287 0.011 0.000 1.199 257 K CB 0.887 33.392 32.500 0.008 0.000 1.681 257 K HN 0.201 nan 8.250 nan 0.000 0.586 258 R N 1.564 122.063 120.500 -0.002 0.000 2.024 258 R HA 0.084 4.423 4.340 -0.002 0.000 0.216 258 R C 1.075 177.369 176.300 -0.010 0.000 1.259 258 R CA 1.132 57.227 56.100 -0.009 0.000 1.001 258 R CB -0.196 30.101 30.300 -0.005 0.000 0.881 258 R HN 0.160 nan 8.270 nan 0.000 0.459 259 N N 3.536 122.237 118.700 0.002 0.000 2.441 259 N HA -0.044 4.695 4.740 -0.002 0.000 0.225 259 N C -0.472 175.052 175.510 0.024 0.000 1.208 259 N CA 0.046 53.101 53.050 0.007 0.000 0.847 259 N CB -0.114 38.380 38.487 0.011 0.000 1.121 259 N HN 0.269 nan 8.380 nan 0.000 0.479 260 K N 0.313 120.722 120.400 0.015 0.000 2.229 260 K HA -0.082 4.237 4.320 -0.002 0.000 0.250 260 K C -0.189 176.442 176.600 0.051 0.000 1.016 260 K CA -0.482 55.837 56.287 0.054 0.000 0.866 260 K CB -0.060 32.416 32.500 -0.041 0.000 1.028 260 K HN 0.170 nan 8.250 nan 0.000 0.514 261 Y N -0.505 119.794 120.300 -0.001 0.000 2.544 261 Y HA 0.095 4.644 4.550 -0.001 0.000 0.330 261 Y C 0.692 176.595 175.900 0.006 0.000 1.136 261 Y CA -0.576 57.525 58.100 0.002 0.000 1.417 261 Y CB 0.390 38.852 38.460 0.004 0.000 1.229 261 Y HN 0.627 nan 8.280 nan 0.000 0.532 262 S N 0.202 115.906 115.700 0.005 0.000 2.634 262 S HA 0.076 4.545 4.470 -0.002 0.000 0.221 262 S C -0.420 174.185 174.600 0.008 0.000 0.952 262 S CA -0.319 57.851 58.200 -0.050 0.000 0.930 262 S CB -1.203 61.986 63.200 -0.019 0.000 0.780 262 S HN 0.807 nan 8.310 nan 0.000 0.498 263 D N 0.901 121.364 120.400 0.105 0.000 2.302 263 D HA 0.349 4.989 4.640 -0.002 0.000 0.248 263 D C -0.056 176.333 176.300 0.149 0.000 1.094 263 D CA -0.507 53.580 54.000 0.144 0.000 0.897 263 D CB 0.348 41.266 40.800 0.197 0.000 1.200 263 D HN 0.343 nan 8.370 nan 0.000 0.429 264 N N 0.773 119.554 118.700 0.135 0.000 2.741 264 N HA 0.423 5.162 4.740 -0.002 0.000 0.310 264 N C -0.297 175.374 175.510 0.268 0.000 1.295 264 N CA -1.045 52.097 53.050 0.153 0.000 0.893 264 N CB 1.046 39.600 38.487 0.112 0.000 1.247 264 N HN 0.429 nan 8.380 nan 0.000 0.596 265 F N 1.064 121.038 119.950 0.040 0.000 2.547 265 F HA -0.402 4.124 4.527 -0.002 0.000 0.723 265 F C 0.142 175.966 175.800 0.042 0.000 0.486 265 F CA 1.820 59.840 58.000 0.034 0.000 0.723 265 F CB -1.399 37.617 39.000 0.026 0.000 1.597 265 F HN 0.573 nan 8.300 nan 0.000 0.271 266 I N -0.436 120.472 120.570 0.564 0.000 3.672 266 I HA -0.241 3.928 4.170 -0.002 0.000 0.126 266 I C -0.161 176.118 176.117 0.271 0.000 1.009 266 I CA 0.661 62.166 61.300 0.341 0.000 2.742 266 I CB -1.654 36.462 38.000 0.192 0.000 1.271 266 I HN 0.533 nan 8.210 nan 0.000 0.342 267 I N 5.626 126.429 120.570 0.390 0.000 2.638 267 I HA 0.297 4.466 4.170 -0.002 0.000 0.286 267 I C 1.208 177.399 176.117 0.122 0.000 1.088 267 I CA -0.224 61.196 61.300 0.199 0.000 1.397 267 I CB 0.881 39.067 38.000 0.311 0.000 1.414 267 I HN 0.488 nan 8.210 nan 0.000 0.566 268 R N 5.760 126.298 120.500 0.063 0.000 2.662 268 R HA 0.419 4.758 4.340 -0.002 0.000 0.396 268 R C -0.211 176.108 176.300 0.031 0.000 1.096 268 R CA -0.494 55.630 56.100 0.041 0.000 1.081 268 R CB 0.129 30.441 30.300 0.021 0.000 1.382 268 R HN 0.668 nan 8.270 nan 0.000 0.580 269 R N 0.000 120.524 120.500 0.039 0.000 2.786 269 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 269 R CA 0.000 56.118 56.100 0.029 0.000 0.921 269 R CB 0.000 30.317 30.300 0.028 0.000 0.687 269 R HN 0.000 nan 8.270 nan 0.000 0.535