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 2get_1_A DATA FIRST_RESID 5 DATA SEQUENCE SEPSPYVEFD RRQWRALRMS TPLALTEEEL VGLRGLGEQI DLLEVEEVYL DATA SEQUENCE PLARLIHLQV AARQRLFAAT AEFLGEPQQN PDRPVPFIIG VAGSVAVGKS DATA SEQUENCE TTARVLQALL ARWDHHPRVD LVTTDGFLYP NAELQRRNLM HRKGFPESYN DATA SEQUENCE RRALMRFVTS VKSGSDYAXA PVYSHLHYDI IPGAEQVVRH PDILILEGLN DATA SEQUENCE VLQTGPTLMV SDLFDFSLYV DARIEDIEQW YVSRFLAMRT TAFADPESHF DATA SEQUENCE HHYAAFSDSQ AVVAAREIWR TINRPNLVEN ILPTRPRATL VLRKDADHSI DATA SEQUENCE NRLRLRKL 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.596 174.600 -0.006 0.000 1.055 5 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 5 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 6 E N 3.054 123.251 120.200 -0.006 0.000 2.255 6 E HA 0.432 4.784 4.350 0.003 0.000 0.245 6 E C -2.573 174.025 176.600 -0.003 0.000 0.909 6 E CA -1.506 54.892 56.400 -0.004 0.000 0.747 6 E CB 1.115 30.813 29.700 -0.003 0.000 1.215 6 E HN 0.228 nan 8.360 nan 0.000 0.424 7 P HA 0.129 nan 4.420 nan 0.000 0.269 7 P C -0.618 176.680 177.300 -0.005 0.000 1.209 7 P CA -0.083 63.012 63.100 -0.008 0.000 0.776 7 P CB 0.756 32.448 31.700 -0.013 0.000 0.876 8 S N 1.281 116.979 115.700 -0.003 0.000 2.546 8 S HA 0.524 4.996 4.470 0.003 0.000 0.274 8 S C -2.258 172.319 174.600 -0.038 0.000 1.121 8 S CA -1.397 56.806 58.200 0.005 0.000 0.887 8 S CB 1.287 64.524 63.200 0.062 0.000 1.094 8 S HN 0.120 nan 8.310 nan 0.000 0.474 9 P HA 0.152 nan 4.420 nan 0.000 0.225 9 P C -0.808 176.329 177.300 -0.272 0.000 1.156 9 P CA 0.835 63.771 63.100 -0.274 0.000 0.787 9 P CB -0.010 31.397 31.700 -0.488 0.000 0.802 10 Y N -1.698 118.597 120.300 -0.008 0.000 2.496 10 Y HA 0.486 5.038 4.550 0.004 0.000 0.331 10 Y C 0.251 176.149 175.900 -0.003 0.000 1.140 10 Y CA -1.308 56.793 58.100 0.002 0.000 1.166 10 Y CB 1.368 39.820 38.460 -0.013 0.000 1.249 10 Y HN -0.496 nan 8.280 nan 0.000 0.479 11 V N 2.230 122.275 119.914 0.218 0.000 2.525 11 V HA 0.265 4.387 4.120 0.003 0.000 0.299 11 V C -0.677 175.418 176.094 0.001 0.000 1.034 11 V CA -1.071 61.252 62.300 0.038 0.000 0.863 11 V CB 1.431 33.294 31.823 0.067 0.000 0.999 11 V HN 0.673 nan 8.190 nan 0.000 0.423 12 E N 3.911 124.029 120.200 -0.138 0.000 2.266 12 E HA 0.629 4.981 4.350 0.003 0.000 0.277 12 E C -1.313 175.158 176.600 -0.215 0.000 1.018 12 E CA -0.167 56.185 56.400 -0.080 0.000 0.840 12 E CB 2.174 31.831 29.700 -0.071 0.000 1.082 12 E HN 0.467 nan 8.360 nan 0.000 0.395 13 F N 0.300 120.282 119.950 0.053 0.000 2.588 13 F HA 0.224 4.753 4.527 0.003 0.000 0.314 13 F C 0.192 176.024 175.800 0.054 0.000 1.069 13 F CA -1.014 57.047 58.000 0.102 0.000 0.931 13 F CB 1.952 41.089 39.000 0.227 0.000 1.260 13 F HN 0.287 nan 8.300 nan 0.000 0.465 14 D N 0.386 120.970 120.400 0.306 0.000 2.198 14 D HA 0.326 4.968 4.640 0.003 0.000 0.247 14 D C 1.086 177.528 176.300 0.237 0.000 1.010 14 D CA -0.509 53.602 54.000 0.185 0.000 0.880 14 D CB 1.558 42.437 40.800 0.132 0.000 1.209 14 D HN 0.545 nan 8.370 nan 0.000 0.451 15 R N 2.026 122.620 120.500 0.156 0.000 2.119 15 R HA -0.196 4.146 4.340 0.003 0.000 0.246 15 R C 1.725 178.156 176.300 0.218 0.000 1.146 15 R CA 1.556 57.764 56.100 0.179 0.000 0.962 15 R CB 0.039 30.406 30.300 0.112 0.000 0.863 15 R HN 0.497 nan 8.270 nan 0.000 0.442 16 R N -0.515 120.084 120.500 0.165 0.000 2.159 16 R HA -0.166 4.176 4.340 0.003 0.000 0.237 16 R C 2.142 178.538 176.300 0.160 0.000 1.131 16 R CA 1.671 57.855 56.100 0.139 0.000 0.982 16 R CB -0.048 30.314 30.300 0.104 0.000 0.868 16 R HN 0.262 nan 8.270 nan 0.000 0.453 17 Q N -1.072 118.867 119.800 0.231 0.000 2.304 17 Q HA -0.049 4.293 4.340 0.003 0.000 0.204 17 Q C 1.418 177.592 176.000 0.290 0.000 0.936 17 Q CA 0.728 56.688 55.803 0.262 0.000 0.878 17 Q CB -0.208 28.723 28.738 0.322 0.000 0.983 17 Q HN 0.408 nan 8.270 nan 0.000 0.516 18 W N 2.739 124.116 121.300 0.129 0.000 2.363 18 W HA -0.187 4.475 4.660 0.004 0.000 0.296 18 W C 1.473 177.946 176.519 -0.077 0.000 1.212 18 W CA 1.927 59.196 57.345 -0.126 0.000 1.260 18 W CB -0.091 29.220 29.460 -0.249 0.000 1.131 18 W HN 0.197 nan 8.180 nan 0.000 0.530 19 R N 1.241 121.822 120.500 0.136 0.000 2.200 19 R HA -0.129 4.213 4.340 0.003 0.000 0.234 19 R C 1.798 178.065 176.300 -0.054 0.000 1.127 19 R CA 1.733 57.864 56.100 0.051 0.000 0.989 19 R CB -1.086 29.284 30.300 0.116 0.000 0.869 19 R HN 0.106 nan 8.270 nan 0.000 0.459 20 A N 1.526 124.314 122.820 -0.053 0.000 2.067 20 A HA 0.117 4.439 4.320 0.003 0.000 0.217 20 A C 2.127 179.640 177.584 -0.118 0.000 1.156 20 A CA 0.337 52.342 52.037 -0.053 0.000 0.683 20 A CB -0.150 18.848 19.000 -0.002 0.000 0.808 20 A HN 0.308 nan 8.150 nan 0.000 0.455 21 L N -0.512 120.563 121.223 -0.247 0.000 2.650 21 L HA 0.008 4.350 4.340 0.003 0.000 0.235 21 L C 2.383 179.089 176.870 -0.273 0.000 1.149 21 L CA 0.418 55.073 54.840 -0.308 0.000 0.887 21 L CB -0.456 41.275 42.059 -0.547 0.000 1.021 21 L HN 0.506 nan 8.230 nan 0.000 0.441 22 R N 0.323 120.701 120.500 -0.204 0.000 2.092 22 R HA -0.120 4.222 4.340 0.003 0.000 0.231 22 R C 1.034 177.291 176.300 -0.073 0.000 1.119 22 R CA 0.695 56.724 56.100 -0.117 0.000 0.970 22 R CB 0.194 30.456 30.300 -0.063 0.000 0.864 22 R HN 0.079 nan 8.270 nan 0.000 0.440 23 M N -1.314 118.244 119.600 -0.070 0.000 7.319 23 M HA -0.276 4.206 4.480 0.003 0.000 0.307 23 M C 1.327 177.598 176.300 -0.048 0.000 0.480 23 M CA 2.214 57.483 55.300 -0.052 0.000 1.311 23 M CB -2.117 30.454 32.600 -0.048 0.000 0.421 23 M HN 0.270 nan 8.290 nan 0.000 0.740 24 S N -0.699 114.968 115.700 -0.054 0.000 2.461 24 S HA 0.039 4.511 4.470 0.003 0.000 0.228 24 S C 0.584 175.129 174.600 -0.091 0.000 1.005 24 S CA 0.965 59.124 58.200 -0.068 0.000 0.942 24 S CB -0.664 62.489 63.200 -0.078 0.000 0.776 24 S HN 0.706 nan 8.310 nan 0.000 0.514 25 T N 4.867 119.368 114.554 -0.088 0.000 2.386 25 T HA -0.001 4.351 4.350 0.003 0.000 0.219 25 T C -2.380 172.252 174.700 -0.113 0.000 1.082 25 T CA -0.208 61.822 62.100 -0.116 0.000 1.319 25 T CB -0.535 68.331 68.868 -0.004 0.000 1.052 25 T HN 0.225 nan 8.240 nan 0.000 0.474 26 P HA 0.185 nan 4.420 nan 0.000 0.272 26 P C -0.349 176.901 177.300 -0.084 0.000 1.223 26 P CA -0.759 62.260 63.100 -0.135 0.000 0.784 26 P CB 0.458 32.046 31.700 -0.186 0.000 0.923 27 L N 2.662 123.858 121.223 -0.045 0.000 2.315 27 L HA 0.477 4.819 4.340 0.003 0.000 0.278 27 L C 0.591 177.451 176.870 -0.016 0.000 1.088 27 L CA -0.194 54.640 54.840 -0.010 0.000 0.899 27 L CB -0.586 41.473 42.059 -0.000 0.000 1.277 27 L HN 0.397 nan 8.230 nan 0.000 0.431 28 A N 4.857 127.672 122.820 -0.009 0.000 2.412 28 A HA 0.380 4.702 4.320 0.003 0.000 0.253 28 A C -0.090 177.499 177.584 0.009 0.000 1.334 28 A CA -0.139 51.894 52.037 -0.007 0.000 0.929 28 A CB -0.558 18.437 19.000 -0.007 0.000 0.983 28 A HN 0.573 nan 8.150 nan 0.000 0.508 29 L N -0.175 121.052 121.223 0.006 0.000 2.370 29 L HA 0.654 4.996 4.340 0.003 0.000 0.266 29 L C 0.279 177.143 176.870 -0.010 0.000 1.002 29 L CA 0.092 54.932 54.840 -0.001 0.000 0.818 29 L CB 2.182 44.239 42.059 -0.004 0.000 1.325 29 L HN 0.243 nan 8.230 nan 0.000 0.418 30 T N -0.687 113.857 114.554 -0.016 0.000 2.936 30 T HA 0.327 4.679 4.350 0.003 0.000 0.282 30 T C 0.713 175.397 174.700 -0.026 0.000 1.003 30 T CA -0.026 62.063 62.100 -0.018 0.000 1.005 30 T CB 1.061 69.919 68.868 -0.017 0.000 1.097 30 T HN 0.779 nan 8.240 nan 0.000 0.532 31 E N 0.196 120.381 120.200 -0.025 0.000 2.150 31 E HA -0.165 4.187 4.350 0.003 0.000 0.193 31 E C 1.580 178.160 176.600 -0.034 0.000 0.985 31 E CA 1.206 57.589 56.400 -0.029 0.000 0.814 31 E CB 0.019 29.705 29.700 -0.024 0.000 0.752 31 E HN 0.807 nan 8.360 nan 0.000 0.466 32 E N 0.782 120.965 120.200 -0.029 0.000 2.001 32 E HA -0.191 4.161 4.350 0.003 0.000 0.193 32 E C 2.077 178.657 176.600 -0.034 0.000 0.994 32 E CA 1.265 57.648 56.400 -0.030 0.000 0.815 32 E CB -0.220 29.465 29.700 -0.024 0.000 0.770 32 E HN 0.306 nan 8.360 nan 0.000 0.453 33 E N 0.989 121.171 120.200 -0.030 0.000 2.208 33 E HA -0.229 4.123 4.350 0.003 0.000 0.202 33 E C 2.176 178.750 176.600 -0.043 0.000 1.014 33 E CA 0.677 57.059 56.400 -0.031 0.000 0.819 33 E CB -0.159 29.527 29.700 -0.023 0.000 0.735 33 E HN 0.225 nan 8.360 nan 0.000 0.469 34 L N 0.605 121.798 121.223 -0.050 0.000 2.056 34 L HA -0.119 4.223 4.340 0.003 0.000 0.207 34 L C 2.474 179.300 176.870 -0.074 0.000 1.078 34 L CA 1.127 55.925 54.840 -0.070 0.000 0.749 34 L CB -0.280 41.736 42.059 -0.073 0.000 0.901 34 L HN 0.122 nan 8.230 nan 0.000 0.433 35 V N -0.037 119.839 119.914 -0.063 0.000 2.809 35 V HA -0.089 4.033 4.120 0.003 0.000 0.256 35 V C 2.146 178.203 176.094 -0.061 0.000 1.080 35 V CA 1.444 63.704 62.300 -0.066 0.000 1.102 35 V CB -0.217 31.570 31.823 -0.059 0.000 0.705 35 V HN 0.554 nan 8.190 nan 0.000 0.475 36 G N -0.914 107.855 108.800 -0.052 0.000 2.848 36 G HA2 0.055 4.017 3.960 0.003 0.000 0.208 36 G HA3 0.055 4.017 3.960 0.003 0.000 0.208 36 G C 1.053 175.926 174.900 -0.046 0.000 1.152 36 G CA 0.456 45.530 45.100 -0.044 0.000 0.789 36 G HN 0.557 nan 8.290 nan 0.000 0.531 37 L N -1.516 119.673 121.223 -0.058 0.000 3.128 37 L HA 0.350 4.693 4.340 0.003 0.000 0.277 37 L C 1.273 178.099 176.870 -0.074 0.000 1.171 37 L CA -0.517 54.288 54.840 -0.059 0.000 1.008 37 L CB 0.399 42.418 42.059 -0.066 0.000 1.442 37 L HN -0.032 nan 8.230 nan 0.000 0.584 38 R N 1.292 121.741 120.500 -0.085 0.000 2.679 38 R HA 0.340 4.682 4.340 0.003 0.000 0.268 38 R C 0.120 176.360 176.300 -0.099 0.000 1.044 38 R CA 0.367 56.407 56.100 -0.101 0.000 1.105 38 R CB 0.757 30.992 30.300 -0.109 0.000 0.989 38 R HN 0.080 nan 8.270 nan 0.000 0.447 39 G N 2.447 111.180 108.800 -0.112 0.000 2.441 39 G HA2 0.326 4.288 3.960 0.003 0.000 0.334 39 G HA3 0.326 4.288 3.960 0.003 0.000 0.334 39 G C -1.053 173.759 174.900 -0.146 0.000 1.161 39 G CA -0.892 44.142 45.100 -0.110 0.000 0.935 39 G HN 0.571 nan 8.290 nan 0.000 0.488 40 L N 1.570 122.710 121.223 -0.137 0.000 2.745 40 L HA 0.394 4.736 4.340 0.003 0.000 0.273 40 L C 1.357 178.108 176.870 -0.199 0.000 1.156 40 L CA 1.846 56.591 54.840 -0.158 0.000 0.982 40 L CB -0.146 41.824 42.059 -0.148 0.000 1.295 40 L HN 1.452 nan 8.230 nan 0.000 0.483 41 G N 2.868 111.508 108.800 -0.267 0.000 2.349 41 G HA2 -0.207 3.755 3.960 0.003 0.000 0.213 41 G HA3 -0.207 3.755 3.960 0.003 0.000 0.213 41 G C 0.173 174.625 174.900 -0.747 0.000 1.044 41 G CA -0.004 44.839 45.100 -0.428 0.000 0.633 41 G HN 0.620 nan 8.290 nan 0.000 0.506 42 E N 1.544 121.419 120.200 -0.542 0.000 2.292 42 E HA 0.273 4.625 4.350 0.003 0.000 0.265 42 E C 0.391 176.767 176.600 -0.373 0.000 1.093 42 E CA 0.341 56.442 56.400 -0.498 0.000 0.922 42 E CB 0.756 30.309 29.700 -0.245 0.000 1.001 42 E HN 0.631 nan 8.360 nan 0.000 0.444 43 Q N 2.326 121.898 119.800 -0.380 0.000 2.823 43 Q HA 0.277 4.620 4.340 0.003 0.000 0.370 43 Q C 0.124 176.059 176.000 -0.108 0.000 1.110 43 Q CA -0.170 55.508 55.803 -0.208 0.000 0.990 43 Q CB 0.085 28.717 28.738 -0.176 0.000 1.383 43 Q HN 0.506 nan 8.270 nan 0.000 0.430 44 I N 1.670 122.179 120.570 -0.102 0.000 2.396 44 I HA 0.086 4.259 4.170 0.003 0.000 0.289 44 I C -0.639 175.443 176.117 -0.059 0.000 1.056 44 I CA -0.594 60.672 61.300 -0.056 0.000 1.365 44 I CB 0.463 38.415 38.000 -0.079 0.000 1.407 44 I HN 0.301 nan 8.210 nan 0.000 0.509 45 D N 5.838 126.223 120.400 -0.025 0.000 2.326 45 D HA 0.219 4.861 4.640 0.003 0.000 0.248 45 D C 1.002 177.295 176.300 -0.010 0.000 1.001 45 D CA -0.764 53.222 54.000 -0.023 0.000 0.961 45 D CB 1.249 42.044 40.800 -0.009 0.000 1.183 45 D HN 0.448 nan 8.370 nan 0.000 0.502 46 L N -0.291 120.924 121.223 -0.013 0.000 2.089 46 L HA -0.198 4.144 4.340 0.003 0.000 0.213 46 L C 2.127 179.015 176.870 0.030 0.000 1.079 46 L CA 0.893 55.732 54.840 -0.001 0.000 0.758 46 L CB -0.451 41.606 42.059 -0.004 0.000 0.891 46 L HN 0.449 nan 8.230 nan 0.000 0.433 47 L N 0.061 121.304 121.223 0.034 0.000 2.042 47 L HA -0.243 4.099 4.340 0.003 0.000 0.210 47 L C 2.394 179.318 176.870 0.089 0.000 1.076 47 L CA 1.862 56.734 54.840 0.053 0.000 0.749 47 L CB -0.576 41.510 42.059 0.044 0.000 0.893 47 L HN 0.244 nan 8.230 nan 0.000 0.432 48 E N -1.296 118.964 120.200 0.100 0.000 2.152 48 E HA -0.145 4.207 4.350 0.003 0.000 0.192 48 E C 2.102 178.860 176.600 0.264 0.000 0.983 48 E CA 1.033 57.532 56.400 0.166 0.000 0.818 48 E CB 0.111 29.910 29.700 0.165 0.000 0.758 48 E HN 0.413 nan 8.360 nan 0.000 0.467 49 V N 1.276 121.300 119.914 0.183 0.000 2.343 49 V HA -0.246 3.876 4.120 0.003 0.000 0.247 49 V C 1.983 178.214 176.094 0.228 0.000 1.051 49 V CA 2.005 64.425 62.300 0.199 0.000 1.036 49 V CB -0.380 31.453 31.823 0.017 0.000 0.654 49 V HN 0.273 nan 8.190 nan 0.000 0.451 50 E N -0.323 119.965 120.200 0.146 0.000 2.107 50 E HA -0.174 4.178 4.350 0.003 0.000 0.191 50 E C 2.221 178.902 176.600 0.136 0.000 0.982 50 E CA 1.198 57.669 56.400 0.118 0.000 0.809 50 E CB -0.048 29.695 29.700 0.072 0.000 0.756 50 E HN 0.684 nan 8.360 nan 0.000 0.459 51 E N 0.095 120.390 120.200 0.158 0.000 2.170 51 E HA -0.062 4.290 4.350 0.003 0.000 0.191 51 E C 1.945 178.722 176.600 0.295 0.000 0.981 51 E CA 0.706 57.214 56.400 0.179 0.000 0.830 51 E CB 0.508 30.301 29.700 0.154 0.000 0.775 51 E HN 0.066 nan 8.360 nan 0.000 0.470 52 V N -0.212 119.880 119.914 0.297 0.000 2.599 52 V HA -0.093 4.029 4.120 0.003 0.000 0.237 52 V C 1.714 177.972 176.094 0.273 0.000 1.081 52 V CA 0.816 63.284 62.300 0.281 0.000 1.107 52 V CB -0.598 31.242 31.823 0.030 0.000 0.808 52 V HN 0.112 nan 8.190 nan 0.000 0.486 53 Y N 0.754 121.178 120.300 0.206 0.000 2.114 53 Y HA -0.115 4.437 4.550 0.003 0.000 0.284 53 Y C 2.391 178.396 175.900 0.176 0.000 1.143 53 Y CA 1.504 59.708 58.100 0.173 0.000 1.135 53 Y CB -0.681 37.843 38.460 0.106 0.000 0.980 53 Y HN 0.069 nan 8.280 nan 0.000 0.499 54 L N -0.404 120.996 121.223 0.294 0.000 2.043 54 L HA -0.206 4.136 4.340 0.003 0.000 0.212 54 L C -0.517 176.432 176.870 0.131 0.000 1.075 54 L CA 1.477 56.441 54.840 0.206 0.000 0.752 54 L CB -1.829 40.317 42.059 0.144 0.000 0.891 54 L HN 0.224 nan 8.230 nan 0.000 0.432 55 P HA -0.178 nan 4.420 nan 0.000 0.217 55 P C 1.732 178.987 177.300 -0.076 0.000 1.150 55 P CA 0.946 63.924 63.100 -0.202 0.000 0.832 55 P CB 0.032 31.295 31.700 -0.728 0.000 0.787 56 L N -0.060 121.288 121.223 0.209 0.000 2.046 56 L HA -0.102 4.240 4.340 0.003 0.000 0.208 56 L C 2.145 179.025 176.870 0.017 0.000 1.077 56 L CA 2.088 57.070 54.840 0.236 0.000 0.747 56 L CB -1.613 40.575 42.059 0.214 0.000 0.896 56 L HN -0.117 nan 8.230 nan 0.000 0.432 57 A N -0.215 122.636 122.820 0.052 0.000 1.902 57 A HA -0.237 4.085 4.320 0.003 0.000 0.217 57 A C 2.560 180.106 177.584 -0.063 0.000 1.181 57 A CA 1.724 53.746 52.037 -0.025 0.000 0.623 57 A CB -0.656 18.449 19.000 0.176 0.000 0.818 57 A HN 0.553 nan 8.150 nan 0.000 0.443 58 R N -0.654 119.917 120.500 0.118 0.000 2.075 58 R HA -0.114 4.228 4.340 0.003 0.000 0.232 58 R C 2.047 178.349 176.300 0.004 0.000 1.126 58 R CA 1.641 57.840 56.100 0.165 0.000 0.963 58 R CB -0.425 29.954 30.300 0.132 0.000 0.858 58 R HN 0.434 nan 8.270 nan 0.000 0.435 59 L N 1.024 122.214 121.223 -0.055 0.000 2.017 59 L HA -0.106 4.236 4.340 0.003 0.000 0.208 59 L C 1.968 178.759 176.870 -0.133 0.000 1.073 59 L CA 1.713 56.524 54.840 -0.048 0.000 0.745 59 L CB -0.356 41.725 42.059 0.037 0.000 0.894 59 L HN 0.261 nan 8.230 nan 0.000 0.432 60 I N -0.986 119.397 120.570 -0.311 0.000 2.179 60 I HA -0.287 3.885 4.170 0.003 0.000 0.242 60 I C 2.364 178.120 176.117 -0.601 0.000 1.088 60 I CA 1.139 62.107 61.300 -0.552 0.000 1.357 60 I CB -0.592 36.971 38.000 -0.728 0.000 1.051 60 I HN 0.368 nan 8.210 nan 0.000 0.409 61 H N 0.524 119.287 119.070 -0.513 0.000 2.521 61 H HA -0.020 4.538 4.556 0.003 0.000 0.286 61 H C 2.237 177.386 175.328 -0.299 0.000 1.034 61 H CA 1.108 56.832 56.048 -0.540 0.000 1.278 61 H CB 0.115 29.351 29.762 -0.876 0.000 1.386 61 H HN 0.355 nan 8.280 nan 0.000 0.567 62 L N -0.110 121.057 121.223 -0.094 0.000 2.131 62 L HA -0.116 4.226 4.340 0.003 0.000 0.206 62 L C 2.576 179.406 176.870 -0.066 0.000 1.087 62 L CA 0.720 55.538 54.840 -0.037 0.000 0.767 62 L CB -0.231 41.828 42.059 0.000 0.000 0.917 62 L HN 0.167 nan 8.230 nan 0.000 0.441 63 Q N -0.344 119.391 119.800 -0.108 0.000 2.079 63 Q HA -0.148 4.194 4.340 0.003 0.000 0.200 63 Q C 2.392 178.320 176.000 -0.120 0.000 0.974 63 Q CA 1.367 57.147 55.803 -0.039 0.000 0.840 63 Q CB -0.130 28.662 28.738 0.090 0.000 0.898 63 Q HN 0.354 nan 8.270 nan 0.000 0.430 64 V N 1.430 121.047 119.914 -0.496 0.000 2.252 64 V HA -0.359 3.763 4.120 0.003 0.000 0.249 64 V C 2.398 178.431 176.094 -0.101 0.000 1.056 64 V CA 2.070 64.034 62.300 -0.561 0.000 1.022 64 V CB -1.235 30.186 31.823 -0.669 0.000 0.641 64 V HN 0.409 nan 8.190 nan 0.000 0.445 65 A N 0.142 122.909 122.820 -0.087 0.000 1.849 65 A HA -0.250 4.072 4.320 0.003 0.000 0.217 65 A C 2.461 180.063 177.584 0.030 0.000 1.202 65 A CA 2.958 54.984 52.037 -0.018 0.000 0.629 65 A CB -1.198 17.782 19.000 -0.034 0.000 0.834 65 A HN 0.664 nan 8.150 nan 0.000 0.447 66 A N -0.573 122.264 122.820 0.028 0.000 1.908 66 A HA -0.191 4.131 4.320 0.003 0.000 0.218 66 A C 2.188 179.807 177.584 0.057 0.000 1.181 66 A CA 2.407 54.467 52.037 0.039 0.000 0.627 66 A CB -0.481 18.539 19.000 0.033 0.000 0.818 66 A HN 0.537 nan 8.150 nan 0.000 0.445 67 R N 0.107 120.684 120.500 0.127 0.000 2.096 67 R HA -0.120 4.222 4.340 0.003 0.000 0.235 67 R C 2.075 178.458 176.300 0.137 0.000 1.127 67 R CA 2.130 58.312 56.100 0.137 0.000 0.968 67 R CB -0.599 29.957 30.300 0.428 0.000 0.861 67 R HN 0.683 nan 8.270 nan 0.000 0.440 68 Q N -0.703 119.240 119.800 0.238 0.000 2.297 68 Q HA -0.003 4.339 4.340 0.003 0.000 0.204 68 Q C 2.052 178.162 176.000 0.183 0.000 0.962 68 Q CA 0.951 56.926 55.803 0.288 0.000 0.879 68 Q CB 0.037 28.918 28.738 0.238 0.000 0.947 68 Q HN 0.308 nan 8.270 nan 0.000 0.462 69 R N 0.095 120.653 120.500 0.098 0.000 2.115 69 R HA -0.083 4.259 4.340 0.003 0.000 0.226 69 R C 2.097 178.417 176.300 0.033 0.000 1.100 69 R CA 0.535 56.673 56.100 0.064 0.000 0.980 69 R CB -0.084 30.239 30.300 0.037 0.000 0.875 69 R HN 0.155 nan 8.270 nan 0.000 0.445 70 L N 0.070 121.272 121.223 -0.036 0.000 2.027 70 L HA -0.093 4.249 4.340 0.003 0.000 0.206 70 L C 1.650 178.444 176.870 -0.126 0.000 1.074 70 L CA 1.728 56.486 54.840 -0.137 0.000 0.745 70 L CB -0.516 41.376 42.059 -0.279 0.000 0.898 70 L HN 0.044 nan 8.230 nan 0.000 0.433 71 F N -0.429 119.547 119.950 0.044 0.000 2.146 71 F HA -0.176 4.353 4.527 0.003 0.000 0.298 71 F C 2.483 178.311 175.800 0.046 0.000 1.096 71 F CA 0.965 58.989 58.000 0.040 0.000 1.275 71 F CB -0.652 38.374 39.000 0.043 0.000 1.008 71 F HN 0.193 nan 8.300 nan 0.000 0.480 72 A N 0.166 123.120 122.820 0.224 0.000 2.024 72 A HA -0.158 4.164 4.320 0.003 0.000 0.220 72 A C 2.336 179.990 177.584 0.118 0.000 1.164 72 A CA 1.660 53.786 52.037 0.149 0.000 0.643 72 A CB -1.124 17.945 19.000 0.115 0.000 0.806 72 A HN 0.345 nan 8.150 nan 0.000 0.451 73 A N -0.977 121.900 122.820 0.094 0.000 1.877 73 A HA -0.084 4.238 4.320 0.003 0.000 0.216 73 A C 2.318 179.974 177.584 0.121 0.000 1.186 73 A CA 2.265 54.350 52.037 0.079 0.000 0.620 73 A CB -1.253 17.766 19.000 0.032 0.000 0.822 73 A HN 0.420 nan 8.150 nan 0.000 0.443 74 T N 0.355 114.987 114.554 0.129 0.000 2.746 74 T HA -0.014 4.338 4.350 0.003 0.000 0.267 74 T C 2.221 177.050 174.700 0.214 0.000 1.039 74 T CA 1.552 63.757 62.100 0.175 0.000 1.142 74 T CB -0.478 68.490 68.868 0.168 0.000 0.866 74 T HN 0.597 nan 8.240 nan 0.000 0.444 75 A N 1.442 124.363 122.820 0.167 0.000 1.908 75 A HA -0.184 4.138 4.320 0.003 0.000 0.218 75 A C 2.197 179.845 177.584 0.107 0.000 1.181 75 A CA 2.051 54.163 52.037 0.124 0.000 0.627 75 A CB -0.657 18.404 19.000 0.102 0.000 0.818 75 A HN 0.645 nan 8.150 nan 0.000 0.445 76 E N -1.461 118.809 120.200 0.117 0.000 2.153 76 E HA -0.201 4.152 4.350 0.003 0.000 0.194 76 E C 1.715 178.383 176.600 0.113 0.000 0.988 76 E CA 1.240 57.697 56.400 0.095 0.000 0.811 76 E CB -0.261 29.495 29.700 0.092 0.000 0.746 76 E HN 0.612 nan 8.360 nan 0.000 0.466 77 F N 0.820 120.784 119.950 0.024 0.000 2.171 77 F HA -0.111 4.418 4.527 0.004 0.000 0.300 77 F C 1.516 177.325 175.800 0.016 0.000 1.090 77 F CA 0.795 58.806 58.000 0.018 0.000 1.293 77 F CB 0.016 39.027 39.000 0.018 0.000 1.013 77 F HN 0.074 nan 8.300 nan 0.000 0.486 78 L N 1.137 122.332 121.223 -0.047 0.000 2.675 78 L HA 0.229 4.571 4.340 0.003 0.000 0.239 78 L C 1.910 178.701 176.870 -0.132 0.000 1.151 78 L CA 0.949 55.702 54.840 -0.145 0.000 0.905 78 L CB -1.772 40.298 42.059 0.018 0.000 1.057 78 L HN 0.479 nan 8.230 nan 0.000 0.435 79 G N 0.174 108.902 108.800 -0.120 0.000 2.187 79 G HA2 -0.333 3.629 3.960 0.003 0.000 0.261 79 G HA3 -0.333 3.629 3.960 0.003 0.000 0.261 79 G C 0.471 175.348 174.900 -0.039 0.000 1.000 79 G CA 0.348 45.400 45.100 -0.080 0.000 0.718 79 G HN 0.453 nan 8.290 nan 0.000 0.519 80 E N 0.739 120.929 120.200 -0.017 0.000 2.167 80 E HA 0.425 4.777 4.350 0.003 0.000 0.284 80 E C -1.879 174.728 176.600 0.011 0.000 1.016 80 E CA -1.785 54.615 56.400 -0.001 0.000 0.817 80 E CB 1.118 30.824 29.700 0.009 0.000 1.080 80 E HN 0.237 nan 8.360 nan 0.000 0.397 81 P HA 0.032 nan 4.420 nan 0.000 0.273 81 P C -0.415 176.897 177.300 0.020 0.000 1.250 81 P CA -0.326 62.781 63.100 0.013 0.000 0.793 81 P CB 0.589 32.293 31.700 0.007 0.000 1.011 82 Q N -0.304 119.511 119.800 0.025 0.000 2.341 82 Q HA 0.159 4.501 4.340 0.003 0.000 0.325 82 Q C 0.580 176.594 176.000 0.024 0.000 0.920 82 Q CA -0.150 55.671 55.803 0.030 0.000 1.065 82 Q CB -0.248 28.514 28.738 0.040 0.000 1.218 82 Q HN 0.596 nan 8.270 nan 0.000 0.434 83 Q N 0.265 120.075 119.800 0.016 0.000 2.560 83 Q HA 0.170 4.512 4.340 0.003 0.000 0.303 83 Q C 0.762 176.771 176.000 0.014 0.000 1.230 83 Q CA 1.161 56.971 55.803 0.012 0.000 1.023 83 Q CB -1.116 27.625 28.738 0.005 0.000 1.317 83 Q HN 0.784 nan 8.270 nan 0.000 0.482 84 N N -1.194 117.514 118.700 0.013 0.000 6.224 84 N HA -0.066 4.676 4.740 0.003 0.000 0.381 84 N C -1.798 173.728 175.510 0.026 0.000 0.928 84 N CA 0.639 53.698 53.050 0.015 0.000 1.356 84 N CB -2.369 36.121 38.487 0.005 0.000 0.788 84 N HN 1.122 nan 8.380 nan 0.000 0.448 85 P HA 0.290 nan 4.420 nan 0.000 0.264 85 P C -0.558 176.773 177.300 0.052 0.000 1.229 85 P CA 0.466 63.594 63.100 0.047 0.000 0.780 85 P CB 0.040 31.775 31.700 0.060 0.000 0.808 86 D N 3.346 123.775 120.400 0.049 0.000 4.265 86 D HA -0.209 4.433 4.640 0.003 0.000 0.234 86 D C 0.222 176.562 176.300 0.066 0.000 1.386 86 D CA 0.545 54.578 54.000 0.054 0.000 0.885 86 D CB 0.011 40.845 40.800 0.057 0.000 1.239 86 D HN 0.117 nan 8.370 nan 0.000 0.681 87 R N 4.343 124.879 120.500 0.059 0.000 2.419 87 R HA 0.297 4.639 4.340 0.003 0.000 0.305 87 R C -2.175 174.167 176.300 0.070 0.000 1.242 87 R CA -1.565 54.579 56.100 0.074 0.000 1.105 87 R CB 0.393 30.723 30.300 0.050 0.000 1.116 87 R HN 0.281 nan 8.270 nan 0.000 0.523 88 P HA -0.057 nan 4.420 nan 0.000 0.269 88 P C -0.684 176.662 177.300 0.077 0.000 1.215 88 P CA -0.369 62.788 63.100 0.097 0.000 0.780 88 P CB 0.632 32.403 31.700 0.119 0.000 0.898 89 V N 5.144 125.092 119.914 0.057 0.000 2.475 89 V HA 0.009 4.131 4.120 0.003 0.000 0.292 89 V C -1.784 174.322 176.094 0.020 0.000 1.003 89 V CA -0.781 61.483 62.300 -0.060 0.000 1.120 89 V CB -0.506 31.129 31.823 -0.313 0.000 0.937 89 V HN 0.612 nan 8.190 nan 0.000 0.476 90 P HA -0.039 nan 4.420 nan 0.000 0.266 90 P C -0.680 176.697 177.300 0.128 0.000 1.186 90 P CA 0.148 63.291 63.100 0.072 0.000 0.767 90 P CB 0.260 31.973 31.700 0.021 0.000 0.820 91 F N 4.196 124.167 119.950 0.036 0.000 2.391 91 F HA 0.341 4.870 4.527 0.003 0.000 0.359 91 F C -0.336 175.496 175.800 0.054 0.000 1.122 91 F CA -0.710 57.332 58.000 0.070 0.000 1.120 91 F CB 0.308 39.330 39.000 0.038 0.000 1.142 91 F HN 0.065 nan 8.300 nan 0.000 0.483 92 I N 7.738 128.254 120.570 -0.090 0.000 2.331 92 I HA 0.323 4.495 4.170 0.003 0.000 0.292 92 I C -0.093 175.996 176.117 -0.047 0.000 0.998 92 I CA -0.788 60.524 61.300 0.019 0.000 1.267 92 I CB 0.993 39.082 38.000 0.148 0.000 1.386 92 I HN 0.479 nan 8.210 nan 0.000 0.476 93 I N 4.731 125.263 120.570 -0.062 0.000 2.406 93 I HA 0.510 4.682 4.170 0.003 0.000 0.290 93 I C 0.564 176.365 176.117 -0.527 0.000 0.999 93 I CA -0.494 60.721 61.300 -0.142 0.000 1.124 93 I CB 2.139 40.158 38.000 0.032 0.000 1.289 93 I HN 0.654 nan 8.210 nan 0.000 0.441 94 G N 5.258 113.494 108.800 -0.940 0.000 2.356 94 G HA2 0.608 4.570 3.960 0.003 0.000 0.322 94 G HA3 0.608 4.570 3.960 0.003 0.000 0.322 94 G C -0.910 173.767 174.900 -0.371 0.000 1.125 94 G CA -0.345 44.054 45.100 -1.167 0.000 0.885 94 G HN 0.345 nan 8.290 nan 0.000 0.467 95 V N 1.359 121.146 119.914 -0.213 0.000 2.409 95 V HA 0.742 4.864 4.120 0.003 0.000 0.290 95 V C 0.270 176.320 176.094 -0.073 0.000 1.017 95 V CA -0.586 61.666 62.300 -0.080 0.000 0.841 95 V CB 0.763 32.566 31.823 -0.034 0.000 1.003 95 V HN 1.143 nan 8.190 nan 0.000 0.426 96 A N 3.389 126.156 122.820 -0.089 0.000 2.435 96 A HA 1.103 5.425 4.320 0.003 0.000 0.296 96 A C 0.063 177.423 177.584 -0.373 0.000 1.147 96 A CA -0.228 51.715 52.037 -0.158 0.000 0.775 96 A CB 2.199 21.148 19.000 -0.086 0.000 1.340 96 A HN 1.741 nan 8.150 nan 0.000 0.427 97 G N -1.041 107.514 108.800 -0.409 0.000 2.321 97 G HA2 0.545 4.507 3.960 0.003 0.000 0.298 97 G HA3 0.545 4.507 3.960 0.003 0.000 0.298 97 G C -0.292 174.471 174.900 -0.228 0.000 1.385 97 G CA 0.212 45.001 45.100 -0.518 0.000 0.856 97 G HN 1.677 nan 8.290 nan 0.000 0.584 98 S N -1.504 114.113 115.700 -0.139 0.000 2.596 98 S HA 0.478 4.950 4.470 0.003 0.000 0.260 98 S C 0.848 175.482 174.600 0.058 0.000 1.336 98 S CA -0.100 58.083 58.200 -0.027 0.000 0.993 98 S CB 1.053 64.288 63.200 0.058 0.000 0.923 98 S HN 1.328 nan 8.310 nan 0.000 0.567 99 V N 2.913 122.874 119.914 0.079 0.000 2.740 99 V HA 0.446 4.569 4.120 0.003 0.000 0.303 99 V C 1.185 177.460 176.094 0.302 0.000 1.054 99 V CA 1.119 63.515 62.300 0.160 0.000 1.106 99 V CB 0.143 32.033 31.823 0.112 0.000 0.957 99 V HN 1.705 nan 8.190 nan 0.000 0.486 100 A N 3.934 126.938 122.820 0.306 0.000 2.899 100 A HA -0.153 4.170 4.320 0.003 0.000 0.257 100 A C 1.227 179.078 177.584 0.445 0.000 1.335 100 A CA 1.034 53.295 52.037 0.374 0.000 0.924 100 A CB -1.925 17.371 19.000 0.493 0.000 1.105 100 A HN 1.229 nan 8.150 nan 0.000 0.765 101 V N -1.306 118.815 119.914 0.344 0.000 3.052 101 V HA 0.439 4.561 4.120 0.003 0.000 0.254 101 V C 1.898 178.214 176.094 0.370 0.000 1.100 101 V CA 2.624 65.174 62.300 0.415 0.000 1.112 101 V CB 0.392 32.336 31.823 0.201 0.000 0.738 101 V HN 2.427 nan 8.190 nan 0.000 0.469 102 G N 0.459 109.387 108.800 0.213 0.000 2.192 102 G HA2 -0.238 3.724 3.960 0.003 0.000 0.193 102 G HA3 -0.238 3.724 3.960 0.003 0.000 0.193 102 G C 0.849 175.807 174.900 0.097 0.000 0.999 102 G CA 0.449 45.626 45.100 0.128 0.000 0.659 102 G HN 0.577 nan 8.290 nan 0.000 0.503 103 K N 0.622 121.072 120.400 0.083 0.000 2.152 103 K HA 0.035 4.357 4.320 0.003 0.000 0.206 103 K C 2.214 178.846 176.600 0.054 0.000 1.048 103 K CA 1.854 58.173 56.287 0.053 0.000 0.933 103 K CB -0.335 32.169 32.500 0.006 0.000 0.721 103 K HN 0.230 nan 8.250 nan 0.000 0.447 104 S N 1.062 116.793 115.700 0.051 0.000 2.368 104 S HA -0.123 4.350 4.470 0.003 0.000 0.225 104 S C 1.975 176.593 174.600 0.030 0.000 1.030 104 S CA 1.818 60.043 58.200 0.042 0.000 0.999 104 S CB -0.473 62.745 63.200 0.030 0.000 0.844 104 S HN 0.456 nan 8.310 nan 0.000 0.459 105 T N 2.060 116.627 114.554 0.020 0.000 2.674 105 T HA -0.100 4.252 4.350 0.003 0.000 0.265 105 T C 2.123 176.837 174.700 0.022 0.000 1.039 105 T CA 1.757 63.855 62.100 -0.004 0.000 1.150 105 T CB -0.884 67.969 68.868 -0.025 0.000 0.864 105 T HN 0.407 nan 8.240 nan 0.000 0.427 106 T N 2.164 116.776 114.554 0.096 0.000 2.620 106 T HA -0.204 4.148 4.350 0.003 0.000 0.267 106 T C 2.308 177.113 174.700 0.175 0.000 1.044 106 T CA 1.574 63.806 62.100 0.220 0.000 1.161 106 T CB -0.673 68.322 68.868 0.212 0.000 0.862 106 T HN 0.460 nan 8.240 nan 0.000 0.438 107 A N 1.421 124.300 122.820 0.098 0.000 1.902 107 A HA -0.102 4.220 4.320 0.003 0.000 0.217 107 A C 2.377 179.990 177.584 0.050 0.000 1.181 107 A CA 1.453 53.532 52.037 0.070 0.000 0.623 107 A CB -0.479 18.549 19.000 0.047 0.000 0.818 107 A HN 0.456 nan 8.150 nan 0.000 0.443 108 R N -0.651 119.866 120.500 0.029 0.000 2.081 108 R HA -0.086 4.256 4.340 0.003 0.000 0.235 108 R C 2.044 178.338 176.300 -0.009 0.000 1.131 108 R CA 1.475 57.580 56.100 0.008 0.000 0.960 108 R CB -0.622 29.672 30.300 -0.009 0.000 0.856 108 R HN 0.399 nan 8.270 nan 0.000 0.436 109 V N 1.482 121.371 119.914 -0.042 0.000 2.261 109 V HA -0.231 3.891 4.120 0.003 0.000 0.246 109 V C 2.245 178.339 176.094 0.000 0.000 1.047 109 V CA 1.582 63.815 62.300 -0.112 0.000 1.015 109 V CB -0.508 31.077 31.823 -0.397 0.000 0.642 109 V HN 0.225 nan 8.190 nan 0.000 0.446 110 L N 0.112 121.396 121.223 0.102 0.000 2.042 110 L HA -0.246 4.096 4.340 0.003 0.000 0.210 110 L C 2.536 179.438 176.870 0.054 0.000 1.076 110 L CA 2.413 57.330 54.840 0.129 0.000 0.749 110 L CB -0.807 41.325 42.059 0.121 0.000 0.893 110 L HN 0.465 nan 8.230 nan 0.000 0.432 111 Q N -0.847 118.975 119.800 0.038 0.000 2.061 111 Q HA -0.246 4.096 4.340 0.003 0.000 0.204 111 Q C 2.129 178.152 176.000 0.038 0.000 0.984 111 Q CA 2.066 57.886 55.803 0.027 0.000 0.846 111 Q CB -0.252 28.503 28.738 0.028 0.000 0.902 111 Q HN 0.645 nan 8.270 nan 0.000 0.421 112 A N 1.081 123.922 122.820 0.035 0.000 1.851 112 A HA -0.187 4.135 4.320 0.003 0.000 0.216 112 A C 2.124 179.758 177.584 0.082 0.000 1.195 112 A CA 1.605 53.668 52.037 0.043 0.000 0.622 112 A CB -0.970 18.039 19.000 0.014 0.000 0.831 112 A HN 0.476 nan 8.150 nan 0.000 0.444 113 L N -1.274 120.006 121.223 0.096 0.000 2.042 113 L HA -0.200 4.142 4.340 0.003 0.000 0.210 113 L C 2.523 179.536 176.870 0.238 0.000 1.076 113 L CA 0.965 55.909 54.840 0.173 0.000 0.749 113 L CB -0.683 41.489 42.059 0.188 0.000 0.893 113 L HN 0.297 nan 8.230 nan 0.000 0.432 114 L N -0.012 121.285 121.223 0.122 0.000 2.141 114 L HA -0.102 4.240 4.340 0.003 0.000 0.209 114 L C 2.683 179.657 176.870 0.174 0.000 1.094 114 L CA 1.866 56.746 54.840 0.066 0.000 0.763 114 L CB -1.031 40.961 42.059 -0.113 0.000 0.908 114 L HN 0.158 nan 8.230 nan 0.000 0.437 115 A N -0.678 122.217 122.820 0.125 0.000 1.929 115 A HA -0.096 4.226 4.320 0.003 0.000 0.216 115 A C 1.515 179.187 177.584 0.147 0.000 1.176 115 A CA 0.591 52.691 52.037 0.106 0.000 0.628 115 A CB -0.327 18.716 19.000 0.073 0.000 0.816 115 A HN 0.364 nan 8.150 nan 0.000 0.444 116 R N -0.460 120.153 120.500 0.188 0.000 3.710 116 R HA 0.124 4.466 4.340 0.003 0.000 0.201 116 R C -1.013 175.416 176.300 0.215 0.000 1.641 116 R CA -0.119 56.081 56.100 0.167 0.000 1.390 116 R CB -0.175 30.196 30.300 0.119 0.000 1.341 116 R HN 0.627 nan 8.270 nan 0.000 0.728 117 W N 2.271 123.442 121.300 -0.215 0.000 2.799 117 W HA 0.058 4.720 4.660 0.003 0.000 0.349 117 W C 1.044 177.292 176.519 -0.452 0.000 1.100 117 W CA -0.730 56.429 57.345 -0.309 0.000 1.174 117 W CB 1.540 30.724 29.460 -0.460 0.000 1.427 117 W HN 0.420 nan 8.180 nan 0.000 0.547 118 D N 0.803 120.987 120.400 -0.359 0.000 2.182 118 D HA -0.283 4.359 4.640 0.003 0.000 0.201 118 D C 1.307 177.375 176.300 -0.388 0.000 0.986 118 D CA 1.550 55.304 54.000 -0.410 0.000 0.847 118 D CB -0.249 40.393 40.800 -0.263 0.000 0.942 118 D HN 0.534 nan 8.370 nan 0.000 0.467 119 H N -0.666 118.282 119.070 -0.203 0.000 2.533 119 H HA 0.051 4.610 4.556 0.003 0.000 0.271 119 H C -0.294 175.046 175.328 0.020 0.000 1.000 119 H CA 0.242 56.258 56.048 -0.053 0.000 1.149 119 H CB -1.671 28.111 29.762 0.034 0.000 1.375 119 H HN 0.235 nan 8.280 nan 0.000 0.582 120 H N 0.357 119.290 119.070 -0.228 0.000 2.581 120 H HA -0.113 4.445 4.556 0.003 0.000 0.308 120 H C -2.362 172.819 175.328 -0.246 0.000 0.924 120 H CA 0.271 56.206 56.048 -0.189 0.000 1.005 120 H CB -1.044 28.678 29.762 -0.066 0.000 1.612 120 H HN 0.506 nan 8.280 nan 0.000 0.332 121 P HA 0.228 nan 4.420 nan 0.000 0.278 121 P C -0.267 177.022 177.300 -0.019 0.000 1.258 121 P CA -0.654 62.369 63.100 -0.128 0.000 0.811 121 P CB 0.949 32.589 31.700 -0.101 0.000 1.063 122 R N 0.737 121.238 120.500 0.001 0.000 2.196 122 R HA 0.428 4.770 4.340 0.003 0.000 0.340 122 R C -0.961 175.343 176.300 0.007 0.000 1.043 122 R CA -0.617 55.481 56.100 -0.003 0.000 0.883 122 R CB 0.339 30.621 30.300 -0.030 0.000 1.078 122 R HN 0.233 nan 8.270 nan 0.000 0.462 123 V N 3.641 123.563 119.914 0.013 0.000 2.378 123 V HA 0.209 4.331 4.120 0.003 0.000 0.288 123 V C -0.249 175.863 176.094 0.031 0.000 1.016 123 V CA -0.839 61.472 62.300 0.018 0.000 0.840 123 V CB 1.652 33.481 31.823 0.011 0.000 0.994 123 V HN 0.639 nan 8.190 nan 0.000 0.431 124 D N 3.334 123.762 120.400 0.046 0.000 2.217 124 D HA 0.606 5.248 4.640 0.003 0.000 0.248 124 D C -0.812 175.535 176.300 0.078 0.000 1.008 124 D CA -0.357 53.684 54.000 0.067 0.000 0.914 124 D CB 2.882 43.738 40.800 0.093 0.000 1.182 124 D HN 0.361 nan 8.370 nan 0.000 0.451 125 L N 1.792 123.065 121.223 0.084 0.000 2.356 125 L HA 0.479 4.821 4.340 0.003 0.000 0.277 125 L C -1.449 175.487 176.870 0.110 0.000 0.996 125 L CA -0.641 54.249 54.840 0.084 0.000 0.822 125 L CB 1.804 43.900 42.059 0.062 0.000 1.256 125 L HN 0.100 nan 8.230 nan 0.000 0.413 126 V N 3.377 123.368 119.914 0.128 0.000 2.482 126 V HA 0.478 4.600 4.120 0.003 0.000 0.295 126 V C -0.105 176.067 176.094 0.130 0.000 1.026 126 V CA -0.452 61.935 62.300 0.145 0.000 0.856 126 V CB 2.082 34.043 31.823 0.231 0.000 1.001 126 V HN 0.873 nan 8.190 nan 0.000 0.424 127 T N -0.072 114.553 114.554 0.120 0.000 2.856 127 T HA 0.229 4.581 4.350 0.003 0.000 0.292 127 T C 1.195 175.990 174.700 0.158 0.000 0.980 127 T CA 0.219 62.394 62.100 0.126 0.000 1.091 127 T CB 1.294 70.248 68.868 0.143 0.000 0.936 127 T HN 0.840 nan 8.240 nan 0.000 0.503 128 T N -1.359 113.286 114.554 0.152 0.000 3.160 128 T HA -0.047 4.305 4.350 0.003 0.000 0.257 128 T C 1.152 176.046 174.700 0.325 0.000 1.147 128 T CA 0.586 62.818 62.100 0.220 0.000 1.064 128 T CB -0.605 68.246 68.868 -0.028 0.000 0.949 128 T HN 0.769 nan 8.240 nan 0.000 0.526 129 D N 1.654 122.165 120.400 0.184 0.000 2.309 129 D HA 0.016 4.658 4.640 0.003 0.000 0.212 129 D C 2.011 178.212 176.300 -0.164 0.000 0.968 129 D CA 0.798 54.767 54.000 -0.051 0.000 0.882 129 D CB -0.962 39.710 40.800 -0.213 0.000 0.918 129 D HN 0.505 nan 8.370 nan 0.000 0.503 130 G N -1.168 107.625 108.800 -0.013 0.000 2.650 130 G HA2 -0.063 3.899 3.960 0.003 0.000 0.214 130 G HA3 -0.063 3.899 3.960 0.003 0.000 0.214 130 G C 0.661 175.370 174.900 -0.318 0.000 1.136 130 G CA -0.184 44.831 45.100 -0.140 0.000 0.789 130 G HN 0.261 nan 8.290 nan 0.000 0.536 131 F N 0.467 120.378 119.950 -0.066 0.000 2.693 131 F HA 0.440 4.969 4.527 0.003 0.000 0.303 131 F C 1.034 176.728 175.800 -0.176 0.000 1.097 131 F CA -0.584 57.362 58.000 -0.090 0.000 1.330 131 F CB 0.212 39.189 39.000 -0.038 0.000 1.067 131 F HN -0.115 nan 8.300 nan 0.000 0.565 132 L N -0.166 120.967 121.223 -0.149 0.000 2.439 132 L HA 0.065 4.407 4.340 0.003 0.000 0.269 132 L C -0.111 176.605 176.870 -0.257 0.000 1.179 132 L CA -0.365 54.235 54.840 -0.400 0.000 0.828 132 L CB 0.298 42.008 42.059 -0.583 0.000 1.106 132 L HN 0.041 nan 8.230 nan 0.000 0.467 133 Y N 2.114 122.346 120.300 -0.113 0.000 2.397 133 Y HA 0.129 4.681 4.550 0.003 0.000 0.335 133 Y C -1.695 174.166 175.900 -0.065 0.000 1.213 133 Y CA -1.684 56.383 58.100 -0.056 0.000 1.391 133 Y CB -0.018 38.420 38.460 -0.038 0.000 1.293 133 Y HN 0.416 nan 8.280 nan 0.000 0.557 134 P HA -0.060 nan 4.420 nan 0.000 0.268 134 P C 0.201 177.527 177.300 0.042 0.000 1.208 134 P CA 0.120 63.257 63.100 0.061 0.000 0.777 134 P CB 0.668 32.400 31.700 0.054 0.000 0.875 135 N N 1.277 119.976 118.700 -0.003 0.000 2.137 135 N HA -0.222 4.520 4.740 0.003 0.000 0.190 135 N C 1.642 177.163 175.510 0.018 0.000 1.017 135 N CA 1.829 54.873 53.050 -0.010 0.000 0.859 135 N CB -0.817 37.657 38.487 -0.022 0.000 1.002 135 N HN 0.425 nan 8.380 nan 0.000 0.428 136 A N 1.496 124.328 122.820 0.020 0.000 1.842 136 A HA -0.236 4.086 4.320 0.003 0.000 0.217 136 A C 2.180 179.762 177.584 -0.003 0.000 1.206 136 A CA 2.099 54.144 52.037 0.014 0.000 0.630 136 A CB -0.982 18.026 19.000 0.013 0.000 0.839 136 A HN 0.325 nan 8.150 nan 0.000 0.447 137 E N -0.735 119.459 120.200 -0.010 0.000 2.331 137 E HA -0.152 4.200 4.350 0.003 0.000 0.199 137 E C 1.547 178.082 176.600 -0.108 0.000 1.008 137 E CA 0.846 57.203 56.400 -0.071 0.000 0.843 137 E CB -0.349 29.303 29.700 -0.081 0.000 0.761 137 E HN 0.396 nan 8.360 nan 0.000 0.507 138 L N 0.070 121.274 121.223 -0.031 0.000 2.156 138 L HA -0.045 4.297 4.340 0.003 0.000 0.208 138 L C 2.046 178.909 176.870 -0.012 0.000 1.095 138 L CA 1.508 56.338 54.840 -0.016 0.000 0.770 138 L CB -0.327 41.744 42.059 0.019 0.000 0.914 138 L HN 0.139 nan 8.230 nan 0.000 0.439 139 Q N -0.771 119.027 119.800 -0.002 0.000 2.302 139 Q HA 0.027 4.369 4.340 0.003 0.000 0.202 139 Q C 2.143 178.134 176.000 -0.015 0.000 0.936 139 Q CA 0.908 56.717 55.803 0.010 0.000 0.886 139 Q CB 0.068 28.820 28.738 0.023 0.000 0.986 139 Q HN 0.323 nan 8.270 nan 0.000 0.487 140 R N -0.453 120.025 120.500 -0.037 0.000 2.341 140 R HA 0.010 4.352 4.340 0.003 0.000 0.213 140 R C 1.069 177.331 176.300 -0.064 0.000 1.082 140 R CA 0.819 56.890 56.100 -0.049 0.000 1.017 140 R CB 0.126 30.389 30.300 -0.063 0.000 0.860 140 R HN 0.074 nan 8.270 nan 0.000 0.473 141 R N -0.270 120.187 120.500 -0.071 0.000 2.476 141 R HA 0.107 4.449 4.340 0.003 0.000 0.276 141 R C -0.137 176.148 176.300 -0.024 0.000 0.941 141 R CA -0.179 55.877 56.100 -0.073 0.000 1.088 141 R CB 0.218 30.438 30.300 -0.134 0.000 1.216 141 R HN 0.217 nan 8.270 nan 0.000 0.533 142 N N 1.346 120.046 118.700 0.001 0.000 2.696 142 N HA -0.181 4.561 4.740 0.003 0.000 0.256 142 N C -0.276 175.300 175.510 0.110 0.000 1.031 142 N CA 0.244 53.320 53.050 0.044 0.000 0.730 142 N CB -0.478 38.023 38.487 0.024 0.000 0.894 142 N HN 0.307 nan 8.380 nan 0.000 0.544 143 L N 0.313 121.585 121.223 0.082 0.000 3.298 143 L HA 0.194 4.536 4.340 0.003 0.000 0.296 143 L C 1.757 178.647 176.870 0.032 0.000 1.237 143 L CA -0.494 54.361 54.840 0.024 0.000 1.038 143 L CB 0.128 42.168 42.059 -0.033 0.000 1.423 143 L HN 0.247 nan 8.230 nan 0.000 0.605 144 M N -0.035 119.643 119.600 0.130 0.000 2.374 144 M HA -0.127 4.355 4.480 0.003 0.000 0.264 144 M C 2.065 178.485 176.300 0.199 0.000 1.067 144 M CA 1.700 57.091 55.300 0.152 0.000 1.103 144 M CB -0.781 31.922 32.600 0.172 0.000 1.402 144 M HN 0.504 nan 8.290 nan 0.000 0.444 145 H N -2.316 116.782 119.070 0.046 0.000 2.548 145 H HA 0.210 4.768 4.556 0.003 0.000 0.265 145 H C 1.077 176.390 175.328 -0.024 0.000 0.969 145 H CA 0.230 56.303 56.048 0.041 0.000 1.155 145 H CB 0.167 29.930 29.762 0.003 0.000 1.394 145 H HN 0.062 nan 8.280 nan 0.000 0.570 146 R N 1.137 121.322 120.500 -0.525 0.000 2.613 146 R HA 0.150 4.492 4.340 0.003 0.000 0.361 146 R C -0.299 175.987 176.300 -0.024 0.000 1.072 146 R CA -0.314 55.411 56.100 -0.624 0.000 1.089 146 R CB 0.392 30.076 30.300 -1.026 0.000 1.343 146 R HN 0.247 nan 8.270 nan 0.000 0.571 147 K N 0.527 120.967 120.400 0.068 0.000 2.436 147 K HA 0.085 4.407 4.320 0.003 0.000 0.282 147 K C 0.816 177.509 176.600 0.155 0.000 1.044 147 K CA 1.237 57.571 56.287 0.079 0.000 1.028 147 K CB 0.264 32.832 32.500 0.113 0.000 0.919 147 K HN 0.398 nan 8.250 nan 0.000 0.474 148 G N 3.862 112.698 108.800 0.060 0.000 2.391 148 G HA2 -0.220 3.742 3.960 0.003 0.000 0.204 148 G HA3 -0.220 3.742 3.960 0.003 0.000 0.204 148 G C -0.230 174.798 174.900 0.213 0.000 1.012 148 G CA -0.547 44.615 45.100 0.104 0.000 0.651 148 G HN 0.497 nan 8.290 nan 0.000 0.494 149 F N 1.917 121.890 119.950 0.039 0.000 2.490 149 F HA 0.445 4.974 4.527 0.003 0.000 0.336 149 F C -0.286 175.627 175.800 0.189 0.000 1.178 149 F CA -1.102 56.939 58.000 0.069 0.000 1.301 149 F CB 0.418 39.412 39.000 -0.010 0.000 1.175 149 F HN -0.121 nan 8.300 nan 0.000 0.593 150 P HA -0.237 nan 4.420 nan 0.000 0.217 150 P C 1.034 178.519 177.300 0.307 0.000 1.158 150 P CA 2.201 65.453 63.100 0.254 0.000 0.887 150 P CB 0.065 31.844 31.700 0.131 0.000 0.792 151 E N -0.285 120.068 120.200 0.255 0.000 2.160 151 E HA -0.171 4.181 4.350 0.003 0.000 0.195 151 E C 1.996 178.759 176.600 0.271 0.000 0.991 151 E CA 1.693 58.223 56.400 0.218 0.000 0.810 151 E CB -0.900 28.880 29.700 0.134 0.000 0.742 151 E HN 0.364 nan 8.360 nan 0.000 0.466 152 S N -0.341 115.488 115.700 0.215 0.000 2.507 152 S HA -0.117 4.355 4.470 0.003 0.000 0.235 152 S C 0.189 174.771 174.600 -0.030 0.000 0.988 152 S CA 0.329 58.592 58.200 0.105 0.000 0.944 152 S CB -0.316 62.834 63.200 -0.083 0.000 0.762 152 S HN 0.155 nan 8.310 nan 0.000 0.526 153 Y N 1.409 121.713 120.300 0.006 0.000 2.457 153 Y HA 0.525 5.077 4.550 0.003 0.000 0.333 153 Y C 0.476 176.162 175.900 -0.357 0.000 1.119 153 Y CA -1.679 56.302 58.100 -0.199 0.000 1.143 153 Y CB 0.528 38.932 38.460 -0.093 0.000 1.230 153 Y HN 0.006 nan 8.280 nan 0.000 0.469 154 N N 2.293 120.753 118.700 -0.400 0.000 2.663 154 N HA 0.080 4.822 4.740 0.003 0.000 0.250 154 N C 0.625 176.121 175.510 -0.024 0.000 1.129 154 N CA 0.137 53.007 53.050 -0.301 0.000 0.995 154 N CB 0.089 38.394 38.487 -0.303 0.000 1.324 154 N HN 0.682 nan 8.380 nan 0.000 0.512 155 R N 1.181 121.688 120.500 0.011 0.000 2.152 155 R HA -0.063 4.279 4.340 0.003 0.000 0.232 155 R C 1.879 178.156 176.300 -0.038 0.000 1.117 155 R CA 0.843 56.922 56.100 -0.035 0.000 0.981 155 R CB 0.148 30.442 30.300 -0.009 0.000 0.870 155 R HN 0.449 nan 8.270 nan 0.000 0.451 156 R N 0.719 121.231 120.500 0.021 0.000 2.073 156 R HA -0.051 4.291 4.340 0.003 0.000 0.229 156 R C 2.112 178.433 176.300 0.034 0.000 1.120 156 R CA 1.325 57.441 56.100 0.026 0.000 0.967 156 R CB -0.144 30.192 30.300 0.060 0.000 0.862 156 R HN 0.200 nan 8.270 nan 0.000 0.436 157 A N 1.471 124.339 122.820 0.079 0.000 1.858 157 A HA -0.185 4.138 4.320 0.003 0.000 0.216 157 A C 2.063 179.688 177.584 0.069 0.000 1.190 157 A CA 1.275 53.416 52.037 0.174 0.000 0.617 157 A CB -0.729 18.460 19.000 0.316 0.000 0.827 157 A HN 0.366 nan 8.150 nan 0.000 0.443 158 L N -1.218 119.831 121.223 -0.291 0.000 2.013 158 L HA -0.188 4.154 4.340 0.003 0.000 0.212 158 L C 2.398 179.092 176.870 -0.292 0.000 1.073 158 L CA 2.356 56.694 54.840 -0.837 0.000 0.753 158 L CB -0.484 41.094 42.059 -0.801 0.000 0.890 158 L HN 0.350 nan 8.230 nan 0.000 0.432 159 M N -0.715 118.784 119.600 -0.169 0.000 2.159 159 M HA -0.187 4.295 4.480 0.003 0.000 0.263 159 M C 2.450 178.720 176.300 -0.049 0.000 1.063 159 M CA 1.612 56.847 55.300 -0.108 0.000 1.110 159 M CB -0.840 31.705 32.600 -0.091 0.000 1.374 159 M HN 0.300 nan 8.290 nan 0.000 0.411 160 R N -1.514 118.988 120.500 0.003 0.000 2.070 160 R HA -0.188 4.154 4.340 0.003 0.000 0.233 160 R C 2.165 178.503 176.300 0.065 0.000 1.137 160 R CA 1.790 57.912 56.100 0.037 0.000 0.945 160 R CB -0.835 29.513 30.300 0.080 0.000 0.845 160 R HN 0.318 nan 8.270 nan 0.000 0.430 161 F N 1.521 121.469 119.950 -0.003 0.000 2.043 161 F HA -0.291 4.238 4.527 0.004 0.000 0.297 161 F C 2.121 177.924 175.800 0.004 0.000 1.118 161 F CA 1.724 59.754 58.000 0.049 0.000 1.202 161 F CB -0.545 38.549 39.000 0.156 0.000 0.965 161 F HN -0.258 nan 8.300 nan 0.000 0.482 162 V N -0.238 119.642 119.914 -0.058 0.000 2.343 162 V HA -0.310 3.812 4.120 0.003 0.000 0.247 162 V C 2.303 178.290 176.094 -0.178 0.000 1.051 162 V CA 2.349 64.553 62.300 -0.159 0.000 1.036 162 V CB -1.279 30.537 31.823 -0.012 0.000 0.654 162 V HN 0.468 nan 8.190 nan 0.000 0.451 163 T N -0.611 113.866 114.554 -0.128 0.000 2.833 163 T HA -0.199 4.153 4.350 0.003 0.000 0.269 163 T C 2.134 176.752 174.700 -0.138 0.000 1.054 163 T CA 1.834 63.862 62.100 -0.120 0.000 1.135 163 T CB -0.265 68.551 68.868 -0.086 0.000 0.869 163 T HN 0.541 nan 8.240 nan 0.000 0.466 164 S N 0.454 116.060 115.700 -0.156 0.000 2.355 164 S HA -0.084 4.388 4.470 0.003 0.000 0.222 164 S C 2.168 176.651 174.600 -0.196 0.000 1.031 164 S CA 1.037 59.140 58.200 -0.161 0.000 0.993 164 S CB -0.463 62.648 63.200 -0.149 0.000 0.859 164 S HN 0.293 nan 8.310 nan 0.000 0.453 165 V N 1.920 121.661 119.914 -0.288 0.000 2.295 165 V HA -0.108 4.015 4.120 0.003 0.000 0.246 165 V C 2.568 178.567 176.094 -0.159 0.000 1.049 165 V CA 2.176 64.327 62.300 -0.248 0.000 1.024 165 V CB -0.647 30.952 31.823 -0.374 0.000 0.648 165 V HN 0.505 nan 8.190 nan 0.000 0.447 166 K N -0.234 120.064 120.400 -0.170 0.000 2.288 166 K HA -0.083 4.239 4.320 0.003 0.000 0.201 166 K C 2.219 178.707 176.600 -0.186 0.000 1.048 166 K CA 1.052 57.235 56.287 -0.174 0.000 0.956 166 K CB -0.082 32.304 32.500 -0.190 0.000 0.746 166 K HN 0.382 nan 8.250 nan 0.000 0.461 167 S N -0.574 115.033 115.700 -0.155 0.000 2.447 167 S HA -0.001 4.472 4.470 0.003 0.000 0.233 167 S C 1.083 175.619 174.600 -0.107 0.000 1.006 167 S CA 1.057 59.179 58.200 -0.130 0.000 0.957 167 S CB 0.181 63.315 63.200 -0.110 0.000 0.773 167 S HN 0.678 nan 8.310 nan 0.000 0.507 168 G N 1.443 110.186 108.800 -0.096 0.000 2.154 168 G HA2 -0.216 3.746 3.960 0.003 0.000 0.186 168 G HA3 -0.216 3.746 3.960 0.003 0.000 0.186 168 G C 0.126 174.986 174.900 -0.067 0.000 1.000 168 G CA 0.054 45.115 45.100 -0.065 0.000 0.664 168 G HN 0.791 nan 8.290 nan 0.000 0.513 169 S N 0.053 115.703 115.700 -0.084 0.000 2.558 169 S HA 0.280 4.752 4.470 0.003 0.000 0.288 169 S C 1.074 175.643 174.600 -0.052 0.000 1.318 169 S CA 0.553 58.692 58.200 -0.102 0.000 1.056 169 S CB 1.162 64.270 63.200 -0.152 0.000 0.853 169 S HN 0.196 nan 8.310 nan 0.000 0.505 170 D N 1.182 121.548 120.400 -0.058 0.000 2.218 170 D HA 0.007 4.649 4.640 0.003 0.000 0.204 170 D C 0.261 176.763 176.300 0.338 0.000 0.976 170 D CA 1.708 55.725 54.000 0.030 0.000 0.853 170 D CB -0.210 40.653 40.800 0.104 0.000 0.939 170 D HN 0.863 nan 8.370 nan 0.000 0.481 171 Y N -2.406 117.933 120.300 0.066 0.000 2.687 171 Y HA 0.563 5.115 4.550 0.003 0.000 0.338 171 Y C -1.555 174.388 175.900 0.071 0.000 1.189 171 Y CA -1.548 56.610 58.100 0.096 0.000 1.097 171 Y CB 0.723 39.247 38.460 0.107 0.000 1.342 171 Y HN -0.124 nan 8.280 nan 0.000 0.461 175 P HA 0.539 nan 4.420 nan 0.000 0.277 175 P C -0.752 176.385 177.300 -0.272 0.000 1.276 175 P CA -0.382 62.510 63.100 -0.346 0.000 0.788 175 P CB 0.598 32.079 31.700 -0.364 0.000 1.114 176 V N -0.348 119.479 119.914 -0.145 0.000 2.735 176 V HA 0.375 4.498 4.120 0.003 0.000 0.310 176 V C -1.031 175.060 176.094 -0.005 0.000 1.061 176 V CA -0.549 61.709 62.300 -0.070 0.000 0.913 176 V CB 1.660 33.454 31.823 -0.049 0.000 1.005 176 V HN 0.406 nan 8.190 nan 0.000 0.428 177 Y N 2.079 122.300 120.300 -0.133 0.000 2.409 177 Y HA 0.654 5.206 4.550 0.003 0.000 0.339 177 Y C 0.238 176.045 175.900 -0.155 0.000 1.033 177 Y CA -0.385 57.618 58.100 -0.162 0.000 1.094 177 Y CB 2.150 40.478 38.460 -0.220 0.000 1.210 177 Y HN 0.594 nan 8.280 nan 0.000 0.456 178 S N 4.052 119.244 115.700 -0.847 0.000 2.448 178 S HA 0.253 4.725 4.470 0.003 0.000 0.320 178 S C 0.128 174.272 174.600 -0.762 0.000 1.071 178 S CA -0.397 57.441 58.200 -0.604 0.000 1.113 178 S CB 0.022 62.963 63.200 -0.432 0.000 0.972 178 S HN 0.942 nan 8.310 nan 0.000 0.465 179 H N 3.232 122.155 119.070 -0.246 0.000 2.423 179 H HA 0.018 4.577 4.556 0.003 0.000 0.297 179 H C 1.718 177.129 175.328 0.139 0.000 1.075 179 H CA 1.696 57.777 56.048 0.056 0.000 1.342 179 H CB 0.153 30.019 29.762 0.174 0.000 1.395 179 H HN 0.532 nan 8.280 nan 0.000 0.530 180 L N -0.093 121.224 121.223 0.157 0.000 2.005 180 L HA -0.142 4.200 4.340 0.003 0.000 0.207 180 L C 1.667 178.748 176.870 0.352 0.000 1.072 180 L CA 1.803 56.775 54.840 0.219 0.000 0.744 180 L CB -0.337 41.768 42.059 0.077 0.000 0.895 180 L HN 0.368 nan 8.230 nan 0.000 0.433 181 H N -2.577 116.558 119.070 0.108 0.000 2.546 181 H HA -0.113 4.445 4.556 0.003 0.000 0.277 181 H C 0.114 175.485 175.328 0.072 0.000 1.004 181 H CA 0.437 56.544 56.048 0.098 0.000 1.231 181 H CB 0.074 29.827 29.762 -0.015 0.000 1.382 181 H HN 0.398 nan 8.280 nan 0.000 0.580 182 Y N 1.493 121.791 120.300 -0.004 0.000 3.825 182 Y HA -0.339 4.213 4.550 0.004 0.000 0.221 182 Y C -0.990 174.810 175.900 -0.166 0.000 1.195 182 Y CA 0.998 59.093 58.100 -0.007 0.000 1.699 182 Y CB -1.476 37.050 38.460 0.111 0.000 1.531 182 Y HN 0.405 nan 8.280 nan 0.000 0.640 183 D N -0.922 119.210 120.400 -0.447 0.000 2.671 183 D HA 0.407 5.049 4.640 0.003 0.000 0.273 183 D C -0.684 175.455 176.300 -0.269 0.000 1.264 183 D CA -0.436 53.419 54.000 -0.241 0.000 0.788 183 D CB 0.790 41.511 40.800 -0.130 0.000 1.324 183 D HN 0.005 nan 8.370 nan 0.000 0.424 184 I N 1.728 122.296 120.570 -0.004 0.000 2.692 184 I HA 0.157 4.329 4.170 0.003 0.000 0.284 184 I C 0.438 176.538 176.117 -0.029 0.000 1.159 184 I CA 0.141 61.453 61.300 0.018 0.000 1.423 184 I CB 0.272 38.293 38.000 0.035 0.000 1.380 184 I HN 0.402 nan 8.210 nan 0.000 0.580 185 I N 7.998 128.546 120.570 -0.038 0.000 2.322 185 I HA 0.160 4.332 4.170 0.003 0.000 0.292 185 I C -2.000 174.112 176.117 -0.008 0.000 1.060 185 I CA -1.652 59.640 61.300 -0.013 0.000 1.309 185 I CB 0.509 38.491 38.000 -0.029 0.000 1.415 185 I HN 0.266 nan 8.210 nan 0.000 0.492 186 P HA -0.020 nan 4.420 nan 0.000 0.262 186 P C 1.012 178.312 177.300 0.001 0.000 1.182 186 P CA 0.702 63.805 63.100 0.004 0.000 0.761 186 P CB 0.577 32.283 31.700 0.011 0.000 0.795 187 G N 2.206 111.005 108.800 -0.002 0.000 2.284 187 G HA2 -0.310 3.652 3.960 0.003 0.000 0.268 187 G HA3 -0.310 3.652 3.960 0.003 0.000 0.268 187 G C 0.525 175.421 174.900 -0.007 0.000 0.980 187 G CA 0.277 45.376 45.100 -0.001 0.000 0.631 187 G HN 0.889 nan 8.290 nan 0.000 0.548 188 A N 0.398 123.209 122.820 -0.015 0.000 2.401 188 A HA 0.632 4.954 4.320 0.003 0.000 0.259 188 A C 0.419 177.980 177.584 -0.039 0.000 1.103 188 A CA 0.867 52.891 52.037 -0.021 0.000 0.789 188 A CB 0.277 19.262 19.000 -0.024 0.000 1.035 188 A HN 1.278 nan 8.150 nan 0.000 0.491 189 E N 1.503 121.684 120.200 -0.030 0.000 2.408 189 E HA 0.561 4.913 4.350 0.003 0.000 0.275 189 E C -1.140 175.445 176.600 -0.025 0.000 0.935 189 E CA -0.902 55.473 56.400 -0.041 0.000 0.775 189 E CB 1.189 30.882 29.700 -0.013 0.000 1.277 189 E HN 0.550 nan 8.360 nan 0.000 0.455 190 Q N 1.827 121.606 119.800 -0.035 0.000 2.325 190 Q HA 0.398 4.740 4.340 0.003 0.000 0.270 190 Q C -1.478 174.569 176.000 0.079 0.000 1.020 190 Q CA -0.861 54.946 55.803 0.007 0.000 0.785 190 Q CB 2.116 30.840 28.738 -0.023 0.000 1.259 190 Q HN 0.529 nan 8.270 nan 0.000 0.452 191 V N 3.638 123.621 119.914 0.114 0.000 2.481 191 V HA 0.461 4.583 4.120 0.003 0.000 0.286 191 V C -0.252 175.969 176.094 0.213 0.000 1.042 191 V CA -0.629 61.782 62.300 0.186 0.000 0.928 191 V CB 1.674 33.578 31.823 0.135 0.000 0.986 191 V HN 0.534 nan 8.190 nan 0.000 0.462 192 V N 5.779 125.869 119.914 0.294 0.000 2.443 192 V HA 0.501 4.623 4.120 0.003 0.000 0.293 192 V C -0.197 176.017 176.094 0.200 0.000 1.021 192 V CA -0.734 61.708 62.300 0.237 0.000 0.848 192 V CB 1.783 33.795 31.823 0.314 0.000 0.998 192 V HN 0.877 nan 8.190 nan 0.000 0.424 193 R N 5.112 125.695 120.500 0.138 0.000 2.310 193 R HA 0.399 4.741 4.340 0.003 0.000 0.316 193 R C 0.042 176.347 176.300 0.007 0.000 1.004 193 R CA -0.715 55.509 56.100 0.207 0.000 0.900 193 R CB 0.593 31.004 30.300 0.184 0.000 1.152 193 R HN 1.041 nan 8.270 nan 0.000 0.513 194 H N -0.521 118.582 119.070 0.054 0.000 2.262 194 H HA -0.112 4.446 4.556 0.004 0.000 0.319 194 H C -2.564 172.788 175.328 0.039 0.000 0.947 194 H CA -0.521 55.544 56.048 0.030 0.000 1.060 194 H CB -1.561 28.221 29.762 0.034 0.000 1.605 194 H HN 0.356 nan 8.280 nan 0.000 0.346 195 P HA 0.105 nan 4.420 nan 0.000 0.274 195 P C 0.960 178.285 177.300 0.041 0.000 1.237 195 P CA -0.398 62.696 63.100 -0.009 0.000 0.793 195 P CB 0.953 32.665 31.700 0.020 0.000 0.977 196 D N 0.297 120.725 120.400 0.046 0.000 2.194 196 D HA 0.065 4.707 4.640 0.003 0.000 0.204 196 D C 0.595 176.954 176.300 0.099 0.000 0.964 196 D CA 1.432 55.481 54.000 0.082 0.000 0.846 196 D CB 0.306 41.156 40.800 0.085 0.000 0.962 196 D HN 0.316 nan 8.370 nan 0.000 0.490 197 I N 1.189 121.802 120.570 0.072 0.000 2.607 197 I HA 0.198 4.370 4.170 0.003 0.000 0.290 197 I C -1.051 175.112 176.117 0.076 0.000 1.129 197 I CA -0.548 60.808 61.300 0.093 0.000 1.042 197 I CB 3.255 41.260 38.000 0.009 0.000 1.242 197 I HN -0.194 nan 8.210 nan 0.000 0.421 198 L N 7.233 128.514 121.223 0.096 0.000 2.362 198 L HA 0.649 4.991 4.340 0.003 0.000 0.275 198 L C -1.173 175.739 176.870 0.071 0.000 0.998 198 L CA -0.558 54.332 54.840 0.084 0.000 0.820 198 L CB 1.913 44.022 42.059 0.082 0.000 1.270 198 L HN 0.573 nan 8.230 nan 0.000 0.415 199 I N 5.300 125.906 120.570 0.059 0.000 2.378 199 I HA 0.304 4.476 4.170 0.003 0.000 0.291 199 I C -0.889 175.247 176.117 0.031 0.000 0.992 199 I CA -0.726 60.582 61.300 0.014 0.000 1.154 199 I CB 2.137 40.144 38.000 0.012 0.000 1.315 199 I HN 0.384 nan 8.210 nan 0.000 0.448 200 L N 6.666 127.868 121.223 -0.036 0.000 2.294 200 L HA 0.398 4.740 4.340 0.003 0.000 0.283 200 L C -0.151 176.699 176.870 -0.034 0.000 1.015 200 L CA -0.025 54.827 54.840 0.020 0.000 0.831 200 L CB 1.119 43.234 42.059 0.093 0.000 1.217 200 L HN 0.510 nan 8.230 nan 0.000 0.420 201 E N 3.424 123.635 120.200 0.017 0.000 2.171 201 E HA 0.777 5.129 4.350 0.003 0.000 0.271 201 E C -0.813 175.799 176.600 0.021 0.000 0.916 201 E CA -0.473 55.930 56.400 0.005 0.000 0.774 201 E CB 1.954 31.668 29.700 0.023 0.000 1.128 201 E HN 0.690 nan 8.360 nan 0.000 0.403 202 G N 2.715 111.510 108.800 -0.009 0.000 2.368 202 G HA2 0.193 4.155 3.960 0.003 0.000 0.293 202 G HA3 0.193 4.155 3.960 0.003 0.000 0.293 202 G C -0.055 174.811 174.900 -0.058 0.000 1.467 202 G CA -0.683 44.407 45.100 -0.017 0.000 0.804 202 G HN 0.384 nan 8.290 nan 0.000 0.535 203 L N 0.444 121.640 121.223 -0.046 0.000 1.956 203 L HA -0.000 4.342 4.340 0.003 0.000 0.216 203 L C 2.097 178.902 176.870 -0.108 0.000 1.073 203 L CA 1.675 56.477 54.840 -0.064 0.000 0.762 203 L CB -0.466 41.597 42.059 0.007 0.000 0.889 203 L HN 0.621 nan 8.230 nan 0.000 0.433 204 N N -1.043 117.551 118.700 -0.177 0.000 2.279 204 N HA 0.040 4.782 4.740 0.003 0.000 0.226 204 N C 1.541 176.967 175.510 -0.140 0.000 1.126 204 N CA 0.050 53.009 53.050 -0.151 0.000 0.846 204 N CB 0.841 39.236 38.487 -0.154 0.000 1.050 204 N HN 0.080 nan 8.380 nan 0.000 0.502 205 V N 0.419 120.272 119.914 -0.102 0.000 2.688 205 V HA -0.140 3.982 4.120 0.003 0.000 0.256 205 V C 1.502 177.686 176.094 0.150 0.000 1.084 205 V CA 1.328 63.640 62.300 0.020 0.000 1.103 205 V CB -0.056 31.831 31.823 0.106 0.000 0.688 205 V HN 0.170 nan 8.190 nan 0.000 0.480 206 L N -0.425 120.871 121.223 0.122 0.000 2.607 206 L HA 0.256 4.598 4.340 0.003 0.000 0.228 206 L C 1.263 178.151 176.870 0.031 0.000 1.123 206 L CA 0.698 55.624 54.840 0.142 0.000 0.890 206 L CB -0.775 41.391 42.059 0.179 0.000 1.103 206 L HN 0.423 nan 8.230 nan 0.000 0.468 207 Q N -0.257 119.536 119.800 -0.012 0.000 2.369 207 Q HA -0.003 4.339 4.340 0.003 0.000 0.295 207 Q C -0.058 175.910 176.000 -0.053 0.000 1.075 207 Q CA 0.684 56.468 55.803 -0.031 0.000 0.941 207 Q CB 0.722 29.433 28.738 -0.045 0.000 1.260 207 Q HN 0.139 nan 8.270 nan 0.000 0.417 208 T N 0.932 115.462 114.554 -0.040 0.000 2.919 208 T HA 0.864 5.216 4.350 0.003 0.000 0.282 208 T C -0.615 174.061 174.700 -0.040 0.000 1.020 208 T CA 0.139 62.209 62.100 -0.050 0.000 0.994 208 T CB 1.547 70.392 68.868 -0.038 0.000 1.180 208 T HN 0.860 nan 8.240 nan 0.000 0.566 209 G N 0.391 109.167 108.800 -0.040 0.000 2.441 209 G HA2 0.449 4.411 3.960 0.003 0.000 0.294 209 G HA3 0.449 4.411 3.960 0.003 0.000 0.294 209 G C -2.301 172.583 174.900 -0.027 0.000 1.393 209 G CA -0.747 44.336 45.100 -0.028 0.000 0.796 209 G HN 0.487 nan 8.290 nan 0.000 0.494 210 P HA 0.065 nan 4.420 nan 0.000 0.216 210 P C 1.104 178.391 177.300 -0.022 0.000 1.150 210 P CA 1.606 64.696 63.100 -0.017 0.000 0.837 210 P CB -0.021 31.674 31.700 -0.009 0.000 0.786 211 T N -2.659 111.880 114.554 -0.025 0.000 2.944 211 T HA 0.457 4.810 4.350 0.003 0.000 0.284 211 T C -0.066 174.605 174.700 -0.048 0.000 1.010 211 T CA -1.095 60.986 62.100 -0.031 0.000 1.025 211 T CB 0.704 69.556 68.868 -0.026 0.000 1.079 211 T HN -0.284 nan 8.240 nan 0.000 0.516 212 L N 1.217 122.408 121.223 -0.053 0.000 2.490 212 L HA 0.394 4.736 4.340 0.003 0.000 0.274 212 L C 0.106 176.920 176.870 -0.094 0.000 1.201 212 L CA 0.761 55.556 54.840 -0.074 0.000 0.869 212 L CB -0.273 41.745 42.059 -0.068 0.000 1.123 212 L HN 0.741 nan 8.230 nan 0.000 0.484 213 M N 2.033 121.554 119.600 -0.133 0.000 2.745 213 M HA 0.269 4.751 4.480 0.003 0.000 0.290 213 M C 1.080 177.222 176.300 -0.263 0.000 1.262 213 M CA -0.765 54.434 55.300 -0.168 0.000 0.795 213 M CB 1.629 34.137 32.600 -0.154 0.000 1.758 213 M HN 0.389 nan 8.290 nan 0.000 0.461 214 V N -1.838 117.882 119.914 -0.323 0.000 2.469 214 V HA -0.176 3.946 4.120 0.003 0.000 0.251 214 V C 1.945 177.405 176.094 -1.056 0.000 1.064 214 V CA 2.255 64.248 62.300 -0.512 0.000 1.066 214 V CB -1.636 29.959 31.823 -0.380 0.000 0.667 214 V HN 1.022 nan 8.190 nan 0.000 0.461 215 S N 0.526 115.712 115.700 -0.856 0.000 2.400 215 S HA -0.278 4.194 4.470 0.003 0.000 0.232 215 S C 1.602 175.854 174.600 -0.580 0.000 1.025 215 S CA 1.723 59.403 58.200 -0.866 0.000 0.993 215 S CB -0.908 62.115 63.200 -0.295 0.000 0.808 215 S HN 0.711 nan 8.310 nan 0.000 0.478 216 D N 0.765 120.931 120.400 -0.390 0.000 2.371 216 D HA 0.071 4.714 4.640 0.003 0.000 0.221 216 D C 0.959 177.144 176.300 -0.191 0.000 0.986 216 D CA 0.469 54.337 54.000 -0.220 0.000 0.899 216 D CB 0.029 40.735 40.800 -0.155 0.000 0.902 216 D HN 0.344 nan 8.370 nan 0.000 0.530 217 L N -0.371 120.670 121.223 -0.303 0.000 2.664 217 L HA 0.194 4.536 4.340 0.003 0.000 0.233 217 L C 0.445 177.315 176.870 -0.000 0.000 1.113 217 L CA -0.022 54.726 54.840 -0.153 0.000 0.896 217 L CB -0.217 41.742 42.059 -0.167 0.000 1.163 217 L HN -0.103 nan 8.230 nan 0.000 0.497 218 F N 0.535 120.447 119.950 -0.063 0.000 2.484 218 F HA 0.024 4.553 4.527 0.003 0.000 0.360 218 F C 1.339 177.062 175.800 -0.128 0.000 1.101 218 F CA -0.422 57.528 58.000 -0.083 0.000 1.251 218 F CB 0.860 39.833 39.000 -0.045 0.000 1.132 218 F HN 0.063 nan 8.300 nan 0.000 0.570 219 D N 2.567 122.919 120.400 -0.079 0.000 2.367 219 D HA 0.063 4.705 4.640 0.003 0.000 0.207 219 D C -0.441 175.794 176.300 -0.108 0.000 1.034 219 D CA 0.853 54.646 54.000 -0.346 0.000 0.861 219 D CB 0.613 40.687 40.800 -1.210 0.000 0.943 219 D HN 0.286 nan 8.370 nan 0.000 0.515 220 F N 0.511 120.381 119.950 -0.133 0.000 2.688 220 F HA 0.241 4.770 4.527 0.003 0.000 0.308 220 F C -1.484 174.306 175.800 -0.016 0.000 1.117 220 F CA -0.770 57.245 58.000 0.025 0.000 0.976 220 F CB 1.561 40.670 39.000 0.182 0.000 1.291 220 F HN -0.260 nan 8.300 nan 0.000 0.439 221 S N 4.670 120.276 115.700 -0.158 0.000 2.548 221 S HA 0.810 5.282 4.470 0.003 0.000 0.276 221 S C -2.182 172.411 174.600 -0.013 0.000 1.129 221 S CA -0.765 57.415 58.200 -0.034 0.000 0.931 221 S CB 2.070 65.285 63.200 0.025 0.000 1.068 221 S HN 0.633 nan 8.310 nan 0.000 0.480 222 L N 2.928 124.209 121.223 0.096 0.000 2.313 222 L HA 0.583 4.925 4.340 0.003 0.000 0.283 222 L C -1.356 175.582 176.870 0.114 0.000 1.013 222 L CA -0.736 54.181 54.840 0.130 0.000 0.816 222 L CB 1.231 43.378 42.059 0.147 0.000 1.236 222 L HN 0.897 nan 8.230 nan 0.000 0.419 223 Y N 4.016 124.314 120.300 -0.004 0.000 2.331 223 Y HA 0.591 5.143 4.550 0.003 0.000 0.334 223 Y C -0.722 175.177 175.900 -0.001 0.000 0.960 223 Y CA -0.870 57.228 58.100 -0.004 0.000 1.130 223 Y CB 1.603 40.054 38.460 -0.015 0.000 1.164 223 Y HN 0.281 nan 8.280 nan 0.000 0.458 224 V N 6.404 126.232 119.914 -0.142 0.000 2.353 224 V HA 0.158 4.280 4.120 0.003 0.000 0.264 224 V C -0.358 175.755 176.094 0.032 0.000 1.049 224 V CA -0.303 61.992 62.300 -0.007 0.000 0.896 224 V CB 0.676 32.494 31.823 -0.009 0.000 1.025 224 V HN 0.707 nan 8.190 nan 0.000 0.475 225 D N 3.595 124.134 120.400 0.232 0.000 2.217 225 D HA 0.835 5.477 4.640 0.003 0.000 0.248 225 D C -0.235 176.137 176.300 0.119 0.000 1.008 225 D CA 0.075 54.235 54.000 0.266 0.000 0.914 225 D CB 2.064 43.016 40.800 0.252 0.000 1.182 225 D HN 0.769 nan 8.370 nan 0.000 0.451 226 A N 2.131 124.976 122.820 0.041 0.000 2.608 226 A HA 0.502 4.824 4.320 0.003 0.000 0.292 226 A C -0.775 176.722 177.584 -0.144 0.000 1.066 226 A CA -0.782 51.196 52.037 -0.099 0.000 0.676 226 A CB 1.087 19.904 19.000 -0.305 0.000 1.277 226 A HN 0.521 nan 8.150 nan 0.000 0.413 227 R N 1.119 121.501 120.500 -0.196 0.000 2.484 227 R HA 0.128 4.470 4.340 0.003 0.000 0.293 227 R C 1.228 177.410 176.300 -0.196 0.000 1.023 227 R CA 0.118 56.122 56.100 -0.161 0.000 1.037 227 R CB 0.083 30.288 30.300 -0.159 0.000 0.951 227 R HN 0.766 nan 8.270 nan 0.000 0.418 228 I N 3.728 124.240 120.570 -0.097 0.000 2.145 228 I HA -0.381 3.791 4.170 0.003 0.000 0.244 228 I C 1.606 177.672 176.117 -0.085 0.000 1.075 228 I CA 1.759 63.038 61.300 -0.035 0.000 1.332 228 I CB 0.092 38.110 38.000 0.031 0.000 1.033 228 I HN 0.741 nan 8.210 nan 0.000 0.410 229 E N 0.216 120.349 120.200 -0.113 0.000 2.110 229 E HA -0.257 4.095 4.350 0.003 0.000 0.193 229 E C 1.625 178.050 176.600 -0.291 0.000 0.988 229 E CA 1.339 57.649 56.400 -0.150 0.000 0.804 229 E CB -0.656 28.982 29.700 -0.103 0.000 0.745 229 E HN 0.594 nan 8.360 nan 0.000 0.458 230 D N 1.209 121.381 120.400 -0.380 0.000 2.144 230 D HA -0.064 4.578 4.640 0.003 0.000 0.200 230 D C 2.218 177.882 176.300 -1.060 0.000 0.978 230 D CA 0.742 54.376 54.000 -0.610 0.000 0.833 230 D CB -0.134 40.291 40.800 -0.624 0.000 0.961 230 D HN 0.284 nan 8.370 nan 0.000 0.470 231 I N 0.863 120.869 120.570 -0.940 0.000 2.394 231 I HA -0.183 3.989 4.170 0.003 0.000 0.251 231 I C 2.456 178.130 176.117 -0.738 0.000 1.136 231 I CA 0.781 61.577 61.300 -0.840 0.000 1.425 231 I CB -0.358 37.436 38.000 -0.343 0.000 1.079 231 I HN -0.029 nan 8.210 nan 0.000 0.425 232 E N 1.075 120.757 120.200 -0.863 0.000 2.070 232 E HA -0.295 4.057 4.350 0.003 0.000 0.197 232 E C 2.306 178.539 176.600 -0.612 0.000 1.004 232 E CA 1.415 57.074 56.400 -1.235 0.000 0.805 232 E CB 0.052 29.239 29.700 -0.856 0.000 0.744 232 E HN 0.344 nan 8.360 nan 0.000 0.451 233 Q N -0.201 119.376 119.800 -0.372 0.000 2.084 233 Q HA -0.155 4.187 4.340 0.003 0.000 0.202 233 Q C 1.826 177.864 176.000 0.065 0.000 0.978 233 Q CA 1.297 57.023 55.803 -0.129 0.000 0.844 233 Q CB -0.465 28.238 28.738 -0.058 0.000 0.898 233 Q HN 0.479 nan 8.270 nan 0.000 0.426 234 W N -0.154 121.065 121.300 -0.135 0.000 2.338 234 W HA -0.214 4.448 4.660 0.003 0.000 0.304 234 W C 2.221 178.729 176.519 -0.019 0.000 1.212 234 W CA 0.785 58.113 57.345 -0.029 0.000 1.264 234 W CB -1.602 27.860 29.460 0.004 0.000 1.142 234 W HN 0.285 nan 8.180 nan 0.000 0.512 235 Y N 0.832 121.135 120.300 0.005 0.000 2.114 235 Y HA -0.248 4.304 4.550 0.004 0.000 0.284 235 Y C 2.365 178.268 175.900 0.005 0.000 1.143 235 Y CA 2.258 60.335 58.100 -0.037 0.000 1.135 235 Y CB -0.875 37.404 38.460 -0.302 0.000 0.980 235 Y HN -0.237 nan 8.280 nan 0.000 0.499 236 V N -0.508 119.296 119.914 -0.183 0.000 2.237 236 V HA -0.319 3.803 4.120 0.003 0.000 0.245 236 V C 2.454 178.512 176.094 -0.061 0.000 1.046 236 V CA 2.193 64.374 62.300 -0.197 0.000 1.007 236 V CB -1.248 30.503 31.823 -0.120 0.000 0.638 236 V HN 0.411 nan 8.190 nan 0.000 0.445 237 S N -0.529 115.165 115.700 -0.011 0.000 2.380 237 S HA -0.312 4.161 4.470 0.003 0.000 0.229 237 S C 2.108 176.688 174.600 -0.033 0.000 1.043 237 S CA 2.133 60.337 58.200 0.006 0.000 1.038 237 S CB -0.479 62.748 63.200 0.045 0.000 0.872 237 S HN 0.523 nan 8.310 nan 0.000 0.456 238 R N -0.413 120.060 120.500 -0.044 0.000 2.115 238 R HA -0.068 4.274 4.340 0.003 0.000 0.230 238 R C 2.042 178.236 176.300 -0.176 0.000 1.111 238 R CA 1.014 57.052 56.100 -0.103 0.000 0.976 238 R CB -0.318 29.951 30.300 -0.053 0.000 0.870 238 R HN 0.389 nan 8.270 nan 0.000 0.445 239 F N 1.084 120.818 119.950 -0.360 0.000 2.010 239 F HA -0.260 4.268 4.527 0.003 0.000 0.296 239 F C 1.825 177.463 175.800 -0.271 0.000 1.146 239 F CA 1.579 59.356 58.000 -0.372 0.000 1.181 239 F CB -0.599 38.145 39.000 -0.425 0.000 0.965 239 F HN -0.054 nan 8.300 nan 0.000 0.480 240 L N 0.622 121.867 121.223 0.037 0.000 1.997 240 L HA -0.271 4.072 4.340 0.003 0.000 0.216 240 L C 2.721 179.518 176.870 -0.123 0.000 1.074 240 L CA 2.232 57.069 54.840 -0.004 0.000 0.763 240 L CB -1.901 40.186 42.059 0.047 0.000 0.890 240 L HN 0.270 nan 8.230 nan 0.000 0.434 241 A N -1.310 121.424 122.820 -0.144 0.000 1.892 241 A HA -0.305 4.017 4.320 0.003 0.000 0.218 241 A C 2.389 179.799 177.584 -0.290 0.000 1.188 241 A CA 2.343 54.275 52.037 -0.175 0.000 0.631 241 A CB -0.663 18.242 19.000 -0.159 0.000 0.822 241 A HN 0.445 nan 8.150 nan 0.000 0.447 242 M N -1.086 118.221 119.600 -0.488 0.000 2.358 242 M HA -0.158 4.324 4.480 0.003 0.000 0.264 242 M C 2.215 177.981 176.300 -0.889 0.000 1.064 242 M CA 1.018 55.822 55.300 -0.826 0.000 1.093 242 M CB -0.200 31.593 32.600 -1.346 0.000 1.401 242 M HN 0.442 nan 8.290 nan 0.000 0.440 243 R N -0.838 119.339 120.500 -0.540 0.000 2.097 243 R HA -0.137 4.205 4.340 0.003 0.000 0.236 243 R C 1.364 177.631 176.300 -0.055 0.000 1.135 243 R CA 1.896 57.937 56.100 -0.098 0.000 0.934 243 R CB -1.035 29.281 30.300 0.027 0.000 0.846 243 R HN 0.274 nan 8.270 nan 0.000 0.431 244 T N 0.551 115.049 114.554 -0.093 0.000 3.380 244 T HA 0.086 4.438 4.350 0.003 0.000 0.250 244 T C 0.343 174.984 174.700 -0.099 0.000 1.082 244 T CA 0.437 62.503 62.100 -0.057 0.000 0.968 244 T CB 0.191 69.033 68.868 -0.043 0.000 1.027 244 T HN 0.323 nan 8.240 nan 0.000 0.575 245 T N 0.517 114.971 114.554 -0.167 0.000 1.832 245 T HA 0.497 4.849 4.350 0.003 0.000 0.171 245 T C 2.181 176.796 174.700 -0.141 0.000 0.718 245 T CA 0.086 62.082 62.100 -0.174 0.000 0.980 245 T CB -0.539 68.181 68.868 -0.247 0.000 3.173 245 T HN 0.047 nan 8.240 nan 0.000 0.399 246 A N 1.127 123.831 122.820 -0.194 0.000 1.892 246 A HA -0.036 4.286 4.320 0.003 0.000 0.218 246 A C 2.016 179.669 177.584 0.115 0.000 1.188 246 A CA 1.926 53.928 52.037 -0.058 0.000 0.631 246 A CB -1.249 17.711 19.000 -0.066 0.000 0.822 246 A HN 0.469 nan 8.150 nan 0.000 0.447 247 F N 0.048 119.964 119.950 -0.058 0.000 2.015 247 F HA -0.207 4.322 4.527 0.003 0.000 0.297 247 F C 2.936 178.688 175.800 -0.079 0.000 1.141 247 F CA 0.493 58.481 58.000 -0.021 0.000 1.192 247 F CB -1.663 37.315 39.000 -0.037 0.000 0.957 247 F HN 0.348 nan 8.300 nan 0.000 0.491 248 A N -0.290 122.609 122.820 0.131 0.000 1.888 248 A HA -0.359 3.963 4.320 0.003 0.000 0.249 248 A C 1.194 178.602 177.584 -0.293 0.000 2.120 248 A CA 2.064 54.072 52.037 -0.048 0.000 0.772 248 A CB -1.829 17.158 19.000 -0.021 0.000 0.844 248 A HN 0.430 nan 8.150 nan 0.000 0.525 249 D N -0.167 120.146 120.400 -0.145 0.000 2.520 249 D HA 0.124 4.766 4.640 0.003 0.000 0.243 249 D C -1.531 174.616 176.300 -0.256 0.000 1.160 249 D CA -1.332 52.585 54.000 -0.139 0.000 0.877 249 D CB 0.711 41.501 40.800 -0.017 0.000 1.150 249 D HN 0.103 nan 8.370 nan 0.000 0.494 250 P HA -0.114 nan 4.420 nan 0.000 0.221 250 P C 0.548 177.886 177.300 0.062 0.000 1.145 250 P CA 0.922 63.951 63.100 -0.119 0.000 0.795 250 P CB 0.195 31.919 31.700 0.041 0.000 0.775 251 E N -0.754 119.482 120.200 0.060 0.000 2.511 251 E HA -0.006 4.346 4.350 0.003 0.000 0.196 251 E C 0.551 177.274 176.600 0.204 0.000 1.066 251 E CA 0.160 56.636 56.400 0.126 0.000 0.871 251 E CB -0.167 29.633 29.700 0.166 0.000 0.863 251 E HN 0.139 nan 8.360 nan 0.000 0.520 252 S N 0.437 116.248 115.700 0.185 0.000 2.488 252 S HA -0.037 4.435 4.470 0.003 0.000 0.278 252 S C 0.708 175.462 174.600 0.257 0.000 1.259 252 S CA -0.330 58.035 58.200 0.275 0.000 1.061 252 S CB 0.482 63.840 63.200 0.263 0.000 0.910 252 S HN 0.250 nan 8.310 nan 0.000 0.491 253 H N 3.780 122.965 119.070 0.193 0.000 2.568 253 H HA 0.093 4.651 4.556 0.004 0.000 0.281 253 H C -0.182 174.852 175.328 -0.491 0.000 1.028 253 H CA 1.365 57.349 56.048 -0.107 0.000 1.199 253 H CB -0.093 29.603 29.762 -0.110 0.000 1.352 253 H HN 0.682 nan 8.280 nan 0.000 0.605 254 F N -2.722 117.210 119.950 -0.030 0.000 2.837 254 F HA 0.140 4.669 4.527 0.003 0.000 0.328 254 F C 1.540 176.980 175.800 -0.599 0.000 1.173 254 F CA -0.404 57.320 58.000 -0.460 0.000 1.160 254 F CB -0.457 38.171 39.000 -0.621 0.000 1.115 254 F HN 0.282 nan 8.300 nan 0.000 0.512 255 H N 0.621 119.602 119.070 -0.148 0.000 2.426 255 H HA -0.239 4.319 4.556 0.003 0.000 0.298 255 H C 1.980 177.241 175.328 -0.112 0.000 1.107 255 H CA 2.156 58.169 56.048 -0.058 0.000 1.298 255 H CB 0.050 29.836 29.762 0.039 0.000 1.377 255 H HN 0.591 nan 8.280 nan 0.000 0.519 256 H N -2.744 116.230 119.070 -0.160 0.000 2.561 256 H HA -0.141 4.417 4.556 0.003 0.000 0.289 256 H C 1.085 176.298 175.328 -0.191 0.000 1.054 256 H CA 1.330 57.223 56.048 -0.259 0.000 1.210 256 H CB -0.629 28.933 29.762 -0.335 0.000 1.353 256 H HN 0.492 nan 8.280 nan 0.000 0.601 257 Y N 0.101 120.205 120.300 -0.326 0.000 2.479 257 Y HA 0.271 4.823 4.550 0.003 0.000 0.283 257 Y C 2.738 178.675 175.900 0.061 0.000 1.109 257 Y CA 0.105 58.011 58.100 -0.323 0.000 1.239 257 Y CB 0.082 38.059 38.460 -0.805 0.000 1.108 257 Y HN 0.384 nan 8.280 nan 0.000 0.548 258 A N 0.735 123.736 122.820 0.302 0.000 1.958 258 A HA -0.306 4.016 4.320 0.003 0.000 0.221 258 A C 2.281 180.035 177.584 0.283 0.000 1.178 258 A CA 2.146 54.383 52.037 0.333 0.000 0.642 258 A CB -1.127 18.113 19.000 0.399 0.000 0.816 258 A HN 0.417 nan 8.150 nan 0.000 0.453 259 A N -1.788 121.192 122.820 0.267 0.000 2.168 259 A HA 0.311 4.633 4.320 0.003 0.000 0.215 259 A C 0.628 178.363 177.584 0.252 0.000 1.152 259 A CA -0.085 52.075 52.037 0.205 0.000 0.716 259 A CB -0.499 18.569 19.000 0.112 0.000 0.794 259 A HN 0.327 nan 8.150 nan 0.000 0.465 260 F N 1.311 121.338 119.950 0.128 0.000 2.545 260 F HA 0.224 4.754 4.527 0.005 0.000 0.348 260 F C 1.413 177.286 175.800 0.122 0.000 1.163 260 F CA 0.323 58.413 58.000 0.151 0.000 1.331 260 F CB 0.627 39.776 39.000 0.247 0.000 1.138 260 F HN 0.178 nan 8.300 nan 0.000 0.602 261 S N 0.795 116.624 115.700 0.214 0.000 2.654 261 S HA 0.285 4.757 4.470 0.003 0.000 0.283 261 S C 0.573 175.289 174.600 0.192 0.000 1.180 261 S CA -0.848 57.442 58.200 0.150 0.000 1.021 261 S CB 1.438 64.679 63.200 0.068 0.000 1.018 261 S HN 0.557 nan 8.310 nan 0.000 0.532 262 D N 2.140 122.624 120.400 0.141 0.000 2.268 262 D HA -0.255 4.387 4.640 0.003 0.000 0.189 262 D C 2.257 178.647 176.300 0.150 0.000 1.010 262 D CA 2.598 56.677 54.000 0.131 0.000 0.862 262 D CB -0.829 40.022 40.800 0.084 0.000 0.943 262 D HN 0.723 nan 8.370 nan 0.000 0.451 263 S N 0.140 115.913 115.700 0.122 0.000 2.363 263 S HA -0.299 4.173 4.470 0.003 0.000 0.218 263 S C 1.942 176.650 174.600 0.179 0.000 1.035 263 S CA 1.527 59.798 58.200 0.117 0.000 1.043 263 S CB -0.871 62.376 63.200 0.079 0.000 0.986 263 S HN 0.344 nan 8.310 nan 0.000 0.423 264 Q N 1.726 121.641 119.800 0.193 0.000 2.028 264 Q HA -0.266 4.076 4.340 0.003 0.000 0.213 264 Q C 2.674 179.045 176.000 0.618 0.000 1.017 264 Q CA 1.991 57.975 55.803 0.302 0.000 0.875 264 Q CB -0.974 27.790 28.738 0.043 0.000 0.962 264 Q HN 0.766 nan 8.270 nan 0.000 0.413 265 A N 0.453 123.732 122.820 0.765 0.000 1.859 265 A HA -0.239 4.083 4.320 0.003 0.000 0.218 265 A C 2.377 180.125 177.584 0.274 0.000 1.209 265 A CA 2.181 54.560 52.037 0.572 0.000 0.639 265 A CB -1.251 18.045 19.000 0.494 0.000 0.835 265 A HN 0.272 nan 8.150 nan 0.000 0.450 266 V N -0.254 119.780 119.914 0.199 0.000 2.363 266 V HA -0.304 3.818 4.120 0.003 0.000 0.254 266 V C 2.536 178.656 176.094 0.044 0.000 1.074 266 V CA 2.202 64.544 62.300 0.069 0.000 1.069 266 V CB -0.920 30.947 31.823 0.074 0.000 0.659 266 V HN 0.417 nan 8.190 nan 0.000 0.455 267 V N -0.144 119.845 119.914 0.124 0.000 2.379 267 V HA -0.164 3.958 4.120 0.003 0.000 0.245 267 V C 2.616 178.782 176.094 0.120 0.000 1.044 267 V CA 1.768 64.143 62.300 0.124 0.000 1.036 267 V CB -1.066 30.856 31.823 0.164 0.000 0.664 267 V HN 0.555 nan 8.190 nan 0.000 0.453 268 A N 0.319 123.241 122.820 0.170 0.000 1.855 268 A HA -0.080 4.242 4.320 0.003 0.000 0.215 268 A C 2.460 179.969 177.584 -0.125 0.000 1.191 268 A CA 2.133 54.251 52.037 0.135 0.000 0.613 268 A CB -1.001 18.148 19.000 0.250 0.000 0.829 268 A HN 0.536 nan 8.150 nan 0.000 0.442 269 A N -0.288 122.217 122.820 -0.525 0.000 1.859 269 A HA -0.234 4.088 4.320 0.003 0.000 0.217 269 A C 2.246 179.762 177.584 -0.113 0.000 1.198 269 A CA 1.786 53.346 52.037 -0.796 0.000 0.629 269 A CB -0.685 17.558 19.000 -1.262 0.000 0.830 269 A HN 0.498 nan 8.150 nan 0.000 0.446 270 R N -0.930 119.540 120.500 -0.049 0.000 2.119 270 R HA -0.229 4.113 4.340 0.003 0.000 0.246 270 R C 2.215 178.610 176.300 0.159 0.000 1.146 270 R CA 1.895 58.045 56.100 0.084 0.000 0.962 270 R CB -0.340 29.988 30.300 0.047 0.000 0.863 270 R HN 0.661 nan 8.270 nan 0.000 0.442 271 E N 0.781 121.047 120.200 0.111 0.000 2.047 271 E HA -0.100 4.253 4.350 0.003 0.000 0.191 271 E C 1.884 178.569 176.600 0.142 0.000 0.987 271 E CA 1.086 57.561 56.400 0.125 0.000 0.799 271 E CB -0.184 29.587 29.700 0.118 0.000 0.752 271 E HN 0.277 nan 8.360 nan 0.000 0.449 272 I N 0.016 120.673 120.570 0.146 0.000 2.163 272 I HA -0.281 3.891 4.170 0.003 0.000 0.243 272 I C 2.380 178.578 176.117 0.135 0.000 1.085 272 I CA 1.340 62.738 61.300 0.163 0.000 1.347 272 I CB -0.532 37.586 38.000 0.196 0.000 1.044 272 I HN 0.365 nan 8.210 nan 0.000 0.408 273 W N 2.715 124.009 121.300 -0.011 0.000 2.333 273 W HA -0.269 4.393 4.660 0.004 0.000 0.316 273 W C 2.778 179.268 176.519 -0.048 0.000 1.215 273 W CA 1.852 59.128 57.345 -0.114 0.000 1.278 273 W CB -0.352 29.064 29.460 -0.073 0.000 1.154 273 W HN 0.141 nan 8.180 nan 0.000 0.486 274 R N 0.330 120.919 120.500 0.148 0.000 2.152 274 R HA -0.163 4.179 4.340 0.003 0.000 0.232 274 R C 2.136 178.440 176.300 0.007 0.000 1.117 274 R CA 2.289 58.431 56.100 0.070 0.000 0.981 274 R CB -0.506 29.868 30.300 0.122 0.000 0.870 274 R HN 0.246 nan 8.270 nan 0.000 0.451 275 T N -3.236 111.336 114.554 0.029 0.000 3.037 275 T HA 0.216 4.568 4.350 0.003 0.000 0.251 275 T C 1.712 176.449 174.700 0.061 0.000 1.079 275 T CA 0.102 62.234 62.100 0.054 0.000 1.067 275 T CB 0.245 69.168 68.868 0.092 0.000 0.948 275 T HN 0.203 nan 8.240 nan 0.000 0.496 276 I N 0.098 120.671 120.570 0.005 0.000 3.669 276 I HA 0.204 4.376 4.170 0.003 0.000 0.255 276 I C 1.902 177.945 176.117 -0.123 0.000 1.144 276 I CA -0.167 61.178 61.300 0.074 0.000 1.447 276 I CB 0.184 38.256 38.000 0.120 0.000 1.622 276 I HN -0.003 nan 8.210 nan 0.000 0.435 277 N N 1.616 120.052 118.700 -0.439 0.000 2.142 277 N HA -0.139 4.603 4.740 0.003 0.000 0.186 277 N C 1.798 176.681 175.510 -1.045 0.000 1.023 277 N CA 1.211 53.770 53.050 -0.818 0.000 0.852 277 N CB -0.385 37.388 38.487 -1.190 0.000 0.998 277 N HN 0.249 nan 8.380 nan 0.000 0.424 278 R N 1.047 120.794 120.500 -1.255 0.000 2.073 278 R HA -0.058 4.284 4.340 0.003 0.000 0.234 278 R C -0.773 175.286 176.300 -0.402 0.000 1.134 278 R CA 1.294 56.888 56.100 -0.844 0.000 0.952 278 R CB -0.785 29.157 30.300 -0.596 0.000 0.850 278 R HN 0.177 nan 8.270 nan 0.000 0.433 279 P HA -0.109 nan 4.420 nan 0.000 0.215 279 P C 0.396 177.570 177.300 -0.210 0.000 1.157 279 P CA 1.388 64.421 63.100 -0.111 0.000 0.863 279 P CB -0.138 31.604 31.700 0.070 0.000 0.787 280 N N -0.599 117.808 118.700 -0.488 0.000 2.069 280 N HA -0.166 4.576 4.740 0.003 0.000 0.191 280 N C 1.597 176.828 175.510 -0.464 0.000 1.031 280 N CA 1.009 53.521 53.050 -0.897 0.000 0.852 280 N CB -1.073 36.581 38.487 -1.387 0.000 1.018 280 N HN -0.120 nan 8.380 nan 0.000 0.423 281 L N 0.246 121.232 121.223 -0.394 0.000 1.971 281 L HA -0.124 4.218 4.340 0.003 0.000 0.215 281 L C 2.077 178.863 176.870 -0.139 0.000 1.072 281 L CA 1.664 56.360 54.840 -0.240 0.000 0.758 281 L CB -0.943 40.969 42.059 -0.245 0.000 0.889 281 L HN 0.116 nan 8.230 nan 0.000 0.433 282 V N -0.299 119.534 119.914 -0.135 0.000 2.358 282 V HA -0.239 3.883 4.120 0.003 0.000 0.246 282 V C 2.488 178.547 176.094 -0.057 0.000 1.047 282 V CA 2.060 64.317 62.300 -0.072 0.000 1.035 282 V CB -0.731 31.057 31.823 -0.058 0.000 0.658 282 V HN 0.515 nan 8.190 nan 0.000 0.452 283 E N 0.193 120.350 120.200 -0.072 0.000 2.076 283 E HA -0.106 4.246 4.350 0.003 0.000 0.190 283 E C 1.842 178.417 176.600 -0.042 0.000 0.979 283 E CA 1.246 57.624 56.400 -0.036 0.000 0.807 283 E CB -0.066 29.637 29.700 0.005 0.000 0.761 283 E HN 0.613 nan 8.360 nan 0.000 0.454 284 N N -0.093 118.553 118.700 -0.090 0.000 2.516 284 N HA 0.116 4.858 4.740 0.003 0.000 0.197 284 N C 1.936 177.422 175.510 -0.040 0.000 1.064 284 N CA 0.318 53.328 53.050 -0.068 0.000 0.866 284 N CB 0.527 38.953 38.487 -0.102 0.000 1.255 284 N HN 0.081 nan 8.380 nan 0.000 0.447 285 I N 1.564 122.106 120.570 -0.047 0.000 2.188 285 I HA -0.137 4.035 4.170 0.003 0.000 0.237 285 I C 2.144 178.361 176.117 0.167 0.000 1.073 285 I CA 0.548 61.875 61.300 0.045 0.000 1.359 285 I CB -0.239 37.758 38.000 -0.005 0.000 1.083 285 I HN -0.013 nan 8.210 nan 0.000 0.412 286 L N 1.036 122.334 121.223 0.124 0.000 2.010 286 L HA -0.203 4.139 4.340 0.003 0.000 0.219 286 L C -0.030 176.828 176.870 -0.020 0.000 1.077 286 L CA 2.700 57.584 54.840 0.074 0.000 0.773 286 L CB -2.924 39.143 42.059 0.014 0.000 0.892 286 L HN 0.151 nan 8.230 nan 0.000 0.436 287 P HA -0.157 nan 4.420 nan 0.000 0.219 287 P C 1.546 178.830 177.300 -0.026 0.000 1.144 287 P CA 1.901 64.987 63.100 -0.024 0.000 0.806 287 P CB -0.168 31.525 31.700 -0.011 0.000 0.771 288 T N -4.466 110.092 114.554 0.006 0.000 3.067 288 T HA 0.042 4.394 4.350 0.003 0.000 0.257 288 T C 1.839 176.505 174.700 -0.058 0.000 1.105 288 T CA 0.020 62.133 62.100 0.021 0.000 1.104 288 T CB -0.443 68.492 68.868 0.111 0.000 0.925 288 T HN 0.005 nan 8.240 nan 0.000 0.498 289 R N 1.981 122.318 120.500 -0.271 0.000 2.113 289 R HA -0.086 4.256 4.340 0.003 0.000 0.244 289 R C -0.785 175.352 176.300 -0.271 0.000 1.142 289 R CA 1.918 57.653 56.100 -0.609 0.000 0.953 289 R CB -1.297 28.429 30.300 -0.957 0.000 0.860 289 R HN 0.349 nan 8.270 nan 0.000 0.438 290 P HA -0.144 nan 4.420 nan 0.000 0.218 290 P C 0.399 177.760 177.300 0.101 0.000 1.146 290 P CA 1.525 64.628 63.100 0.005 0.000 0.813 290 P CB -0.016 31.694 31.700 0.018 0.000 0.778 291 R N -1.321 119.194 120.500 0.024 0.000 2.312 291 R HA 0.313 4.655 4.340 0.003 0.000 0.205 291 R C 0.750 177.056 176.300 0.011 0.000 0.904 291 R CA -0.219 55.892 56.100 0.018 0.000 1.052 291 R CB 0.048 30.348 30.300 -0.000 0.000 1.014 291 R HN 0.093 nan 8.270 nan 0.000 0.503 292 A N 0.838 123.666 122.820 0.014 0.000 2.511 292 A HA 0.059 4.381 4.320 0.003 0.000 0.242 292 A C 1.068 178.615 177.584 -0.061 0.000 1.069 292 A CA 0.076 52.115 52.037 0.002 0.000 0.763 292 A CB 0.403 19.434 19.000 0.051 0.000 1.001 292 A HN 0.164 nan 8.150 nan 0.000 0.498 293 T N 1.315 115.739 114.554 -0.217 0.000 2.746 293 T HA -0.018 4.334 4.350 0.003 0.000 0.267 293 T C 0.410 174.955 174.700 -0.259 0.000 1.039 293 T CA 1.650 63.516 62.100 -0.390 0.000 1.142 293 T CB -0.271 67.958 68.868 -1.065 0.000 0.866 293 T HN 0.507 nan 8.240 nan 0.000 0.444 294 L N 1.235 122.336 121.223 -0.203 0.000 2.438 294 L HA 0.569 4.911 4.340 0.003 0.000 0.270 294 L C -1.414 175.455 176.870 -0.002 0.000 0.972 294 L CA -0.887 53.930 54.840 -0.037 0.000 0.831 294 L CB 2.070 44.190 42.059 0.101 0.000 1.273 294 L HN -0.161 nan 8.230 nan 0.000 0.405 295 V N 5.895 125.791 119.914 -0.031 0.000 2.398 295 V HA 0.458 4.581 4.120 0.003 0.000 0.286 295 V C -0.501 175.549 176.094 -0.075 0.000 1.026 295 V CA -0.553 61.740 62.300 -0.012 0.000 0.868 295 V CB 1.467 33.251 31.823 -0.064 0.000 0.982 295 V HN 0.493 nan 8.190 nan 0.000 0.443 296 L N 6.512 127.715 121.223 -0.033 0.000 2.262 296 L HA 0.501 4.843 4.340 0.003 0.000 0.288 296 L C 0.455 177.320 176.870 -0.008 0.000 1.035 296 L CA -0.012 54.775 54.840 -0.089 0.000 0.820 296 L CB 0.861 42.870 42.059 -0.083 0.000 1.204 296 L HN 0.521 nan 8.230 nan 0.000 0.424 297 R N 3.506 123.985 120.500 -0.035 0.000 2.198 297 R HA 0.437 4.779 4.340 0.003 0.000 0.339 297 R C -0.458 175.863 176.300 0.036 0.000 1.020 297 R CA -0.593 55.511 56.100 0.008 0.000 0.864 297 R CB 1.115 31.403 30.300 -0.020 0.000 1.105 297 R HN 0.433 nan 8.270 nan 0.000 0.463 298 K N 1.890 122.345 120.400 0.093 0.000 2.110 298 K HA 0.221 4.543 4.320 0.003 0.000 0.263 298 K C -0.468 176.217 176.600 0.141 0.000 0.975 298 K CA -0.813 55.567 56.287 0.155 0.000 0.895 298 K CB 1.116 33.800 32.500 0.307 0.000 1.060 298 K HN 0.357 nan 8.250 nan 0.000 0.448 299 D N 0.478 120.964 120.400 0.143 0.000 2.387 299 D HA 0.118 4.760 4.640 0.003 0.000 0.251 299 D C 1.046 177.466 176.300 0.200 0.000 1.141 299 D CA -0.289 53.779 54.000 0.113 0.000 0.987 299 D CB 1.160 42.011 40.800 0.085 0.000 1.116 299 D HN 0.573 nan 8.370 nan 0.000 0.491 300 A N 0.546 123.448 122.820 0.137 0.000 2.139 300 A HA -0.206 4.116 4.320 0.003 0.000 0.221 300 A C 1.036 178.794 177.584 0.289 0.000 1.159 300 A CA 1.956 54.114 52.037 0.202 0.000 0.662 300 A CB -0.678 18.374 19.000 0.087 0.000 0.796 300 A HN 0.647 nan 8.150 nan 0.000 0.463 301 D N -4.134 116.373 120.400 0.179 0.000 2.358 301 D HA 0.119 4.761 4.640 0.003 0.000 0.224 301 D C 0.605 176.989 176.300 0.140 0.000 1.123 301 D CA 0.029 54.114 54.000 0.140 0.000 0.833 301 D CB -0.368 40.495 40.800 0.105 0.000 0.946 301 D HN 0.507 nan 8.370 nan 0.000 0.505 302 H N -1.831 117.271 119.070 0.052 0.000 3.898 302 H HA -0.203 4.354 4.556 0.003 0.000 0.171 302 H C -0.127 175.199 175.328 -0.003 0.000 0.920 302 H CA 1.104 57.064 56.048 -0.146 0.000 1.238 302 H CB -1.655 27.863 29.762 -0.405 0.000 0.997 302 H HN 0.351 nan 8.280 nan 0.000 0.380 303 S N 0.659 116.439 115.700 0.133 0.000 2.505 303 S HA 0.415 4.887 4.470 0.003 0.000 0.276 303 S C 0.672 175.331 174.600 0.099 0.000 1.274 303 S CA -0.602 57.661 58.200 0.105 0.000 1.053 303 S CB 0.258 63.508 63.200 0.083 0.000 0.919 303 S HN 0.260 nan 8.310 nan 0.000 0.490 304 I N 5.795 126.417 120.570 0.086 0.000 2.322 304 I HA 0.238 4.410 4.170 0.003 0.000 0.292 304 I C 0.707 176.837 176.117 0.022 0.000 1.060 304 I CA -0.212 61.113 61.300 0.043 0.000 1.309 304 I CB 0.448 38.449 38.000 0.003 0.000 1.415 304 I HN 0.626 nan 8.210 nan 0.000 0.492 305 N N 5.544 124.255 118.700 0.019 0.000 2.170 305 N HA 0.184 4.926 4.740 0.003 0.000 0.222 305 N C -0.073 175.446 175.510 0.014 0.000 1.218 305 N CA -0.180 52.886 53.050 0.027 0.000 0.889 305 N CB 0.963 39.476 38.487 0.044 0.000 1.083 305 N HN 0.515 nan 8.380 nan 0.000 0.520 306 R N 0.183 120.667 120.500 -0.026 0.000 2.643 306 R HA 0.598 4.940 4.340 0.003 0.000 0.269 306 R C -1.981 174.257 176.300 -0.103 0.000 1.037 306 R CA -0.350 55.735 56.100 -0.025 0.000 0.894 306 R CB 1.134 31.430 30.300 -0.007 0.000 1.238 306 R HN -0.140 nan 8.270 nan 0.000 0.459 307 L N 1.389 122.560 121.223 -0.087 0.000 2.469 307 L HA 0.644 4.986 4.340 0.003 0.000 0.256 307 L C -0.985 175.880 176.870 -0.009 0.000 1.006 307 L CA -0.689 54.048 54.840 -0.173 0.000 0.832 307 L CB 2.245 43.974 42.059 -0.551 0.000 1.421 307 L HN 0.525 nan 8.230 nan 0.000 0.410 308 R N 1.504 121.983 120.500 -0.035 0.000 2.502 308 R HA 0.705 5.047 4.340 0.003 0.000 0.298 308 R C -1.948 174.416 176.300 0.107 0.000 1.018 308 R CA -0.679 55.443 56.100 0.037 0.000 0.899 308 R CB 1.648 31.876 30.300 -0.120 0.000 1.181 308 R HN 0.605 nan 8.270 nan 0.000 0.444 309 L N 3.249 124.635 121.223 0.271 0.000 2.325 309 L HA 0.536 4.878 4.340 0.003 0.000 0.278 309 L C -0.549 176.493 176.870 0.287 0.000 1.023 309 L CA -0.335 54.675 54.840 0.283 0.000 0.811 309 L CB 1.463 43.792 42.059 0.450 0.000 1.249 309 L HN 0.544 nan 8.230 nan 0.000 0.431 310 R N 3.485 124.088 120.500 0.173 0.000 2.204 310 R HA 0.213 4.556 4.340 0.003 0.000 0.341 310 R C 0.566 176.891 176.300 0.041 0.000 1.035 310 R CA -0.154 55.982 56.100 0.061 0.000 0.887 310 R CB 0.627 30.900 30.300 -0.045 0.000 1.114 310 R HN 0.753 nan 8.270 nan 0.000 0.473 311 K N 1.943 122.370 120.400 0.045 0.000 2.393 311 K HA 0.087 4.409 4.320 0.003 0.000 0.193 311 K C 0.062 176.659 176.600 -0.006 0.000 1.026 311 K CA 0.248 56.568 56.287 0.054 0.000 1.064 311 K CB 0.470 33.019 32.500 0.082 0.000 0.833 311 K HN 0.161 nan 8.250 nan 0.000 0.521 312 L N 0.000 121.182 121.223 -0.069 0.000 2.949 312 L HA 0.000 4.342 4.340 0.003 0.000 0.249 312 L CA 0.000 54.783 54.840 -0.095 0.000 0.813 312 L CB 0.000 41.998 42.059 -0.101 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502