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 3p6t_1_A DATA FIRST_RESID 10 DATA SEQUENCE NLAPLPPHVP EHLVFDFDMY NPSNLSAGVQ EAWAVLQESN VPDLVWTRCN DATA SEQUENCE GGHWIATRGQ LIREAYEDYR HFSSECPFIP REAGEAYDFI PTSMDPPEQR DATA SEQUENCE QFRALANQVV GMPVVDKLEN RIQELACSLI ESLRPQGQCN FTEDYAEPFP DATA SEQUENCE IRIFMLLAGL PEEDIPHLKY LTDQMTRPDG SMTFAEAKEA LYDYLIPIIE DATA SEQUENCE QRRQKPGTDA ISIVANGQVN GRPITSDEAK RMCGLLLVGG LDTVVNFLSF DATA SEQUENCE SMEFLAKSPE HRQELIERPE RIPAACEELL RRFSLVADGR ILTSDYEFHG DATA SEQUENCE VQLKKGDQIL LPQMLSGLDE RENAAPMHVD FSRQKVSHTT FGHGSHLCLG DATA SEQUENCE QHLARREIIV TLKEWLTRIP DFSIAPGAQI QHKSGIVSGV QALPLVWDPA DATA SEQUENCE TTKA 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.503 175.510 -0.012 0.000 1.280 10 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 10 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 11 L N 1.125 122.342 121.223 -0.010 0.000 2.375 11 L HA 0.766 5.113 4.340 0.012 0.000 0.271 11 L C 0.886 177.763 176.870 0.012 0.000 1.107 11 L CA -0.815 54.022 54.840 -0.006 0.000 0.806 11 L CB 0.905 42.959 42.059 -0.008 0.000 1.146 11 L HN 0.583 nan 8.230 nan 0.000 0.447 12 A N 4.155 126.993 122.820 0.030 0.000 2.327 12 A HA 0.616 4.943 4.320 0.012 0.000 0.283 12 A C -2.264 175.364 177.584 0.074 0.000 1.127 12 A CA -1.430 50.642 52.037 0.058 0.000 0.810 12 A CB -0.000 19.051 19.000 0.085 0.000 1.066 12 A HN 0.456 nan 8.150 nan 0.000 0.492 13 P HA 0.116 nan 4.420 nan 0.000 0.271 13 P C -0.373 176.944 177.300 0.028 0.000 1.216 13 P CA -0.274 62.844 63.100 0.029 0.000 0.771 13 P CB 0.519 32.227 31.700 0.014 0.000 0.864 14 L N 6.655 127.865 121.223 -0.021 0.000 2.615 14 L HA 0.142 4.489 4.340 0.012 0.000 0.271 14 L C -2.019 174.716 176.870 -0.225 0.000 1.183 14 L CA -1.152 53.602 54.840 -0.142 0.000 0.933 14 L CB -0.925 41.022 42.059 -0.188 0.000 1.199 14 L HN 0.297 nan 8.230 nan 0.000 0.487 15 P HA 0.095 nan 4.420 nan 0.000 0.266 15 P C -2.146 174.969 177.300 -0.308 0.000 1.195 15 P CA -0.885 62.052 63.100 -0.272 0.000 0.768 15 P CB 0.131 31.640 31.700 -0.318 0.000 0.838 16 P HA -0.182 nan 4.420 nan 0.000 0.219 16 P C 1.126 178.384 177.300 -0.070 0.000 1.146 16 P CA 1.357 64.411 63.100 -0.076 0.000 0.808 16 P CB -0.411 31.287 31.700 -0.003 0.000 0.779 17 H N -1.951 117.045 119.070 -0.124 0.000 2.555 17 H HA 0.103 4.666 4.556 0.011 0.000 0.269 17 H C -0.042 175.237 175.328 -0.081 0.000 0.988 17 H CA 0.299 56.307 56.048 -0.067 0.000 1.178 17 H CB -0.700 29.055 29.762 -0.012 0.000 1.373 17 H HN -0.066 nan 8.280 nan 0.000 0.588 18 V N 5.490 125.012 119.914 -0.653 0.000 2.350 18 V HA 0.231 4.358 4.120 0.012 0.000 0.276 18 V C -1.976 173.908 176.094 -0.349 0.000 1.028 18 V CA -1.601 60.314 62.300 -0.641 0.000 0.860 18 V CB 1.596 32.644 31.823 -1.292 0.000 0.990 18 V HN 0.255 nan 8.190 nan 0.000 0.453 19 P HA 0.254 nan 4.420 nan 0.000 0.279 19 P C 0.624 177.825 177.300 -0.165 0.000 1.239 19 P CA -0.322 62.709 63.100 -0.114 0.000 0.789 19 P CB 1.219 32.908 31.700 -0.018 0.000 0.933 20 E N 1.543 121.703 120.200 -0.068 0.000 2.171 20 E HA -0.224 4.133 4.350 0.012 0.000 0.197 20 E C 1.601 178.172 176.600 -0.047 0.000 0.997 20 E CA 1.445 57.807 56.400 -0.063 0.000 0.810 20 E CB -0.536 29.151 29.700 -0.021 0.000 0.738 20 E HN 0.698 nan 8.360 nan 0.000 0.467 21 H N -0.169 118.902 119.070 0.003 0.000 2.563 21 H HA 0.063 4.626 4.556 0.011 0.000 0.272 21 H C 1.576 176.990 175.328 0.143 0.000 1.005 21 H CA 0.406 56.475 56.048 0.035 0.000 1.171 21 H CB -0.209 29.585 29.762 0.054 0.000 1.351 21 H HN 0.151 nan 8.280 nan 0.000 0.602 22 L N 1.143 122.268 121.223 -0.165 0.000 2.640 22 L HA 0.212 4.559 4.340 0.012 0.000 0.230 22 L C 0.114 177.175 176.870 0.318 0.000 1.123 22 L CA -0.226 54.691 54.840 0.128 0.000 0.900 22 L CB 0.897 42.997 42.059 0.068 0.000 1.146 22 L HN -0.020 nan 8.230 nan 0.000 0.484 23 V N 0.855 120.799 119.914 0.050 0.000 2.432 23 V HA 0.211 4.338 4.120 0.012 0.000 0.271 23 V C -0.642 175.297 176.094 -0.258 0.000 1.046 23 V CA 0.153 62.465 62.300 0.019 0.000 0.945 23 V CB 0.776 32.569 31.823 -0.050 0.000 0.992 23 V HN 0.030 nan 8.190 nan 0.000 0.471 24 F N 2.426 122.395 119.950 0.033 0.000 2.745 24 F HA 0.358 4.892 4.527 0.013 0.000 0.343 24 F C 0.213 176.011 175.800 -0.002 0.000 1.196 24 F CA -0.897 57.115 58.000 0.019 0.000 1.021 24 F CB 1.593 40.606 39.000 0.021 0.000 1.297 24 F HN 0.425 nan 8.300 nan 0.000 0.486 25 D N 4.000 124.447 120.400 0.079 0.000 2.688 25 D HA -0.009 4.638 4.640 0.012 0.000 0.228 25 D C -0.149 176.170 176.300 0.032 0.000 1.116 25 D CA 0.193 54.198 54.000 0.009 0.000 1.023 25 D CB -0.155 40.626 40.800 -0.032 0.000 1.100 25 D HN 0.210 nan 8.370 nan 0.000 0.487 26 F N 1.872 121.760 119.950 -0.103 0.000 2.456 26 F HA 0.089 4.623 4.527 0.012 0.000 0.358 26 F C 0.513 176.194 175.800 -0.198 0.000 1.095 26 F CA -0.550 57.352 58.000 -0.164 0.000 1.216 26 F CB 0.754 39.632 39.000 -0.205 0.000 1.125 26 F HN -0.101 nan 8.300 nan 0.000 0.549 27 D N 7.104 127.038 120.400 -0.777 0.000 2.373 27 D HA 0.118 4.765 4.640 0.012 0.000 0.227 27 D C 0.843 176.614 176.300 -0.882 0.000 1.091 27 D CA -0.501 53.169 54.000 -0.551 0.000 0.840 27 D CB 1.045 41.642 40.800 -0.339 0.000 1.060 27 D HN 0.717 nan 8.370 nan 0.000 0.502 28 M N 2.186 121.468 119.600 -0.531 0.000 2.374 28 M HA -0.058 4.429 4.480 0.012 0.000 0.264 28 M C 0.286 176.337 176.300 -0.415 0.000 1.067 28 M CA 1.116 56.100 55.300 -0.528 0.000 1.103 28 M CB -0.161 32.321 32.600 -0.196 0.000 1.402 28 M HN 0.216 nan 8.290 nan 0.000 0.444 29 Y N 0.383 120.617 120.300 -0.110 0.000 2.462 29 Y HA 0.252 4.809 4.550 0.012 0.000 0.261 29 Y C 0.489 176.344 175.900 -0.074 0.000 1.146 29 Y CA 0.021 58.099 58.100 -0.037 0.000 1.283 29 Y CB 0.316 38.756 38.460 -0.034 0.000 1.090 29 Y HN 0.419 nan 8.280 nan 0.000 0.526 30 N N 0.247 118.901 118.700 -0.077 0.000 2.666 30 N HA 0.168 4.915 4.740 0.012 0.000 0.253 30 N C -3.244 172.123 175.510 -0.238 0.000 1.621 30 N CA -1.662 51.331 53.050 -0.095 0.000 0.785 30 N CB 0.689 39.150 38.487 -0.043 0.000 1.332 30 N HN -0.208 nan 8.380 nan 0.000 0.514 31 P HA 0.127 nan 4.420 nan 0.000 0.271 31 P C 0.736 177.913 177.300 -0.204 0.000 1.218 31 P CA -0.078 62.724 63.100 -0.496 0.000 0.780 31 P CB 1.234 32.612 31.700 -0.537 0.000 0.901 32 S N 1.494 117.094 115.700 -0.167 0.000 2.380 32 S HA -0.192 4.285 4.470 0.012 0.000 0.229 32 S C 0.985 175.577 174.600 -0.013 0.000 1.043 32 S CA 1.834 59.996 58.200 -0.063 0.000 1.038 32 S CB -0.754 62.431 63.200 -0.025 0.000 0.872 32 S HN 0.615 nan 8.310 nan 0.000 0.456 33 N N 0.489 119.199 118.700 0.016 0.000 2.321 33 N HA 0.252 4.999 4.740 0.012 0.000 0.242 33 N C 0.752 176.301 175.510 0.066 0.000 1.141 33 N CA -0.178 52.900 53.050 0.046 0.000 0.864 33 N CB 0.412 38.939 38.487 0.066 0.000 1.100 33 N HN 0.089 nan 8.380 nan 0.000 0.510 34 L N 1.142 122.401 121.223 0.059 0.000 2.051 34 L HA -0.255 4.092 4.340 0.012 0.000 0.214 34 L C 2.292 179.210 176.870 0.079 0.000 1.076 34 L CA 1.838 56.738 54.840 0.099 0.000 0.758 34 L CB -0.962 41.148 42.059 0.085 0.000 0.890 34 L HN 0.343 nan 8.230 nan 0.000 0.433 35 S N -0.802 114.922 115.700 0.041 0.000 2.402 35 S HA -0.190 4.287 4.470 0.012 0.000 0.233 35 S C 1.953 176.550 174.600 -0.005 0.000 1.030 35 S CA 0.950 59.157 58.200 0.012 0.000 1.003 35 S CB -1.012 62.194 63.200 0.010 0.000 0.813 35 S HN 0.503 nan 8.310 nan 0.000 0.477 36 A N 1.190 124.024 122.820 0.023 0.000 2.235 36 A HA 0.536 4.863 4.320 0.012 0.000 0.208 36 A C 1.195 178.800 177.584 0.035 0.000 1.172 36 A CA 0.433 52.486 52.037 0.027 0.000 0.786 36 A CB -1.075 17.953 19.000 0.047 0.000 0.804 36 A HN 1.728 nan 8.150 nan 0.000 0.479 37 G N -2.330 106.488 108.800 0.031 0.000 2.885 37 G HA2 0.083 4.050 3.960 0.012 0.000 0.685 37 G HA3 0.083 4.050 3.960 0.012 0.000 0.685 37 G C 0.349 175.438 174.900 0.315 0.000 1.216 37 G CA -0.164 45.011 45.100 0.126 0.000 0.790 37 G HN 0.875 nan 8.290 nan 0.000 0.631 38 V N 1.957 122.214 119.914 0.571 0.000 2.307 38 V HA -0.142 3.985 4.120 0.012 0.000 0.245 38 V C 2.680 178.999 176.094 0.375 0.000 1.045 38 V CA 3.296 65.871 62.300 0.459 0.000 1.024 38 V CB -0.331 31.765 31.823 0.456 0.000 0.651 38 V HN 0.827 nan 8.190 nan 0.000 0.449 39 Q N 0.041 119.940 119.800 0.166 0.000 2.096 39 Q HA -0.243 4.104 4.340 0.012 0.000 0.204 39 Q C 2.077 178.163 176.000 0.143 0.000 0.982 39 Q CA 2.353 58.189 55.803 0.054 0.000 0.850 39 Q CB -0.320 28.354 28.738 -0.108 0.000 0.901 39 Q HN 0.711 nan 8.270 nan 0.000 0.422 40 E N 0.187 120.475 120.200 0.147 0.000 2.085 40 E HA -0.178 4.179 4.350 0.012 0.000 0.194 40 E C 1.853 178.557 176.600 0.173 0.000 0.994 40 E CA 1.309 57.786 56.400 0.128 0.000 0.801 40 E CB -0.361 29.406 29.700 0.112 0.000 0.743 40 E HN 0.423 nan 8.360 nan 0.000 0.453 41 A N -0.104 122.861 122.820 0.242 0.000 1.902 41 A HA -0.174 4.153 4.320 0.012 0.000 0.217 41 A C 1.758 179.534 177.584 0.320 0.000 1.181 41 A CA 1.361 53.548 52.037 0.249 0.000 0.623 41 A CB -0.934 18.214 19.000 0.245 0.000 0.818 41 A HN 0.370 nan 8.150 nan 0.000 0.443 42 W N -0.451 120.951 121.300 0.170 0.000 2.436 42 W HA 0.163 4.831 4.660 0.013 0.000 0.284 42 W C 2.597 179.065 176.519 -0.085 0.000 1.225 42 W CA 0.920 58.308 57.345 0.071 0.000 1.271 42 W CB -0.310 29.168 29.460 0.030 0.000 1.114 42 W HN 0.347 nan 8.180 nan 0.000 0.559 43 A N 0.517 123.441 122.820 0.174 0.000 2.178 43 A HA -0.108 4.219 4.320 0.012 0.000 0.218 43 A C 1.997 179.585 177.584 0.008 0.000 1.157 43 A CA 1.695 53.764 52.037 0.053 0.000 0.689 43 A CB -1.222 17.799 19.000 0.035 0.000 0.787 43 A HN 0.274 nan 8.150 nan 0.000 0.465 44 V N -2.225 117.705 119.914 0.026 0.000 2.720 44 V HA -0.188 3.939 4.120 0.012 0.000 0.256 44 V C 1.947 177.996 176.094 -0.076 0.000 1.082 44 V CA 1.945 64.246 62.300 0.003 0.000 1.101 44 V CB -0.921 30.939 31.823 0.062 0.000 0.693 44 V HN 0.459 nan 8.190 nan 0.000 0.479 45 L N -0.260 120.863 121.223 -0.167 0.000 2.456 45 L HA -0.023 4.324 4.340 0.012 0.000 0.224 45 L C 2.442 179.194 176.870 -0.198 0.000 1.148 45 L CA 1.260 55.944 54.840 -0.260 0.000 0.825 45 L CB -0.412 41.416 42.059 -0.386 0.000 0.937 45 L HN 0.434 nan 8.230 nan 0.000 0.450 46 Q N -0.701 119.024 119.800 -0.126 0.000 2.179 46 Q HA 0.138 4.485 4.340 0.012 0.000 0.213 46 Q C -0.133 175.817 176.000 -0.083 0.000 0.833 46 Q CA -0.183 55.558 55.803 -0.104 0.000 0.990 46 Q CB 0.650 29.343 28.738 -0.076 0.000 1.132 46 Q HN 0.439 nan 8.270 nan 0.000 0.493 47 E N 0.639 120.791 120.200 -0.080 0.000 2.404 47 E HA -0.013 4.344 4.350 0.012 0.000 0.261 47 E C 0.837 177.401 176.600 -0.061 0.000 1.074 47 E CA 0.198 56.567 56.400 -0.052 0.000 0.917 47 E CB 0.844 30.529 29.700 -0.025 0.000 0.965 47 E HN 0.190 nan 8.360 nan 0.000 0.433 48 S N 1.957 117.637 115.700 -0.034 0.000 2.442 48 S HA -0.188 4.289 4.470 0.012 0.000 0.236 48 S C 1.254 175.841 174.600 -0.021 0.000 1.007 48 S CA 1.130 59.312 58.200 -0.030 0.000 0.965 48 S CB -0.227 62.964 63.200 -0.015 0.000 0.773 48 S HN 0.652 nan 8.310 nan 0.000 0.504 49 N N 1.469 120.167 118.700 -0.003 0.000 2.461 49 N HA 0.004 4.751 4.740 0.012 0.000 0.188 49 N C -0.234 175.273 175.510 -0.005 0.000 1.134 49 N CA 0.117 53.193 53.050 0.042 0.000 0.878 49 N CB -0.184 38.364 38.487 0.102 0.000 0.972 49 N HN 0.365 nan 8.380 nan 0.000 0.456 50 V N 2.140 121.958 119.914 -0.160 0.000 2.347 50 V HA 0.360 4.487 4.120 0.012 0.000 0.280 50 V C -2.102 173.814 176.094 -0.296 0.000 1.021 50 V CA -1.700 60.327 62.300 -0.455 0.000 0.847 50 V CB 1.346 32.844 31.823 -0.542 0.000 0.990 50 V HN 0.008 nan 8.190 nan 0.000 0.444 51 P HA 0.134 nan 4.420 nan 0.000 0.270 51 P C 0.300 177.522 177.300 -0.130 0.000 1.227 51 P CA -0.190 62.851 63.100 -0.098 0.000 0.788 51 P CB 0.692 32.407 31.700 0.025 0.000 0.926 52 D N -0.420 119.923 120.400 -0.096 0.000 2.263 52 D HA -0.032 4.615 4.640 0.012 0.000 0.208 52 D C 0.359 176.612 176.300 -0.079 0.000 0.971 52 D CA 1.397 55.325 54.000 -0.119 0.000 0.867 52 D CB -0.128 40.568 40.800 -0.174 0.000 0.929 52 D HN 0.065 nan 8.370 nan 0.000 0.492 53 L N 0.554 121.766 121.223 -0.017 0.000 2.439 53 L HA 0.351 4.698 4.340 0.012 0.000 0.270 53 L C -0.866 176.131 176.870 0.211 0.000 0.972 53 L CA -1.064 53.827 54.840 0.085 0.000 0.836 53 L CB 1.892 43.978 42.059 0.046 0.000 1.255 53 L HN -0.150 nan 8.230 nan 0.000 0.404 54 V N 1.678 121.771 119.914 0.299 0.000 3.074 54 V HA 0.695 4.822 4.120 0.012 0.000 0.314 54 V C -1.362 175.042 176.094 0.516 0.000 1.117 54 V CA -0.748 61.781 62.300 0.382 0.000 1.014 54 V CB 2.155 34.094 31.823 0.192 0.000 1.057 54 V HN 0.921 nan 8.190 nan 0.000 0.438 55 W N 2.089 123.460 121.300 0.118 0.000 2.529 55 W HA 0.670 5.337 4.660 0.012 0.000 0.321 55 W C -0.894 175.526 176.519 -0.165 0.000 1.047 55 W CA -0.202 57.001 57.345 -0.237 0.000 1.216 55 W CB 2.011 31.102 29.460 -0.614 0.000 1.357 55 W HN 0.893 nan 8.180 nan 0.000 0.489 56 T N 4.878 119.018 114.554 -0.690 0.000 2.859 56 T HA 0.384 4.741 4.350 0.012 0.000 0.281 56 T C 0.904 175.151 174.700 -0.755 0.000 1.005 56 T CA -0.467 61.319 62.100 -0.524 0.000 1.025 56 T CB 1.217 69.804 68.868 -0.468 0.000 0.977 56 T HN 0.624 nan 8.240 nan 0.000 0.458 57 R N 1.794 122.138 120.500 -0.260 0.000 2.310 57 R HA 0.203 4.550 4.340 0.012 0.000 0.202 57 R C 0.601 176.820 176.300 -0.135 0.000 0.933 57 R CA -0.180 55.852 56.100 -0.113 0.000 1.054 57 R CB -0.345 29.984 30.300 0.049 0.000 0.985 57 R HN 0.547 nan 8.270 nan 0.000 0.489 58 C N 1.957 121.150 119.300 -0.179 0.000 2.700 58 C HA 0.088 4.555 4.460 0.012 0.000 0.397 58 C C 0.849 175.818 174.990 -0.035 0.000 1.301 58 C CA -0.678 58.283 59.018 -0.094 0.000 2.219 58 C CB 0.149 27.835 27.740 -0.090 0.000 2.699 58 C HN 0.649 nan 8.230 nan 0.000 0.669 59 N N 0.809 119.529 118.700 0.033 0.000 2.735 59 N HA -0.200 4.547 4.740 0.012 0.000 0.248 59 N C 0.840 176.405 175.510 0.092 0.000 1.083 59 N CA 1.534 54.642 53.050 0.097 0.000 0.703 59 N CB -1.325 37.286 38.487 0.207 0.000 1.005 59 N HN 1.438 nan 8.380 nan 0.000 0.550 60 G N -1.523 107.305 108.800 0.046 0.000 2.217 60 G HA2 0.046 4.013 3.960 0.012 0.000 0.246 60 G HA3 0.046 4.013 3.960 0.012 0.000 0.246 60 G C 0.493 175.418 174.900 0.042 0.000 0.990 60 G CA 0.728 45.860 45.100 0.054 0.000 0.627 60 G HN 1.661 nan 8.290 nan 0.000 0.522 61 G N -0.699 108.053 108.800 -0.081 0.000 3.172 61 G HA2 0.553 4.520 3.960 0.012 0.000 0.686 61 G HA3 0.553 4.520 3.960 0.012 0.000 0.686 61 G C -0.503 173.953 174.900 -0.740 0.000 1.009 61 G CA 0.648 45.500 45.100 -0.414 0.000 0.787 61 G HN 2.887 nan 8.290 nan 0.000 0.559 62 H N -1.749 116.349 119.070 -1.620 0.000 3.005 62 H HA 0.607 5.170 4.556 0.012 0.000 0.311 62 H C -0.572 174.144 175.328 -1.020 0.000 1.366 62 H CA -1.567 53.801 56.048 -1.133 0.000 1.210 62 H CB 0.032 29.571 29.762 -0.373 0.000 1.894 62 H HN 0.688 nan 8.280 nan 0.000 0.520 63 W N 1.147 122.388 121.300 -0.098 0.000 2.161 63 W HA 0.569 5.237 4.660 0.012 0.000 0.344 63 W C -0.218 176.385 176.519 0.140 0.000 1.262 63 W CA -0.503 56.912 57.345 0.117 0.000 1.270 63 W CB 0.690 30.325 29.460 0.292 0.000 1.126 63 W HN 0.465 nan 8.180 nan 0.000 0.598 64 I N 2.436 123.227 120.570 0.369 0.000 2.478 64 I HA 0.376 4.553 4.170 0.012 0.000 0.287 64 I C -0.192 176.021 176.117 0.160 0.000 1.042 64 I CA -1.140 60.295 61.300 0.224 0.000 1.067 64 I CB 1.354 39.413 38.000 0.099 0.000 1.233 64 I HN 0.425 nan 8.210 nan 0.000 0.431 65 A N 3.360 126.242 122.820 0.104 0.000 2.362 65 A HA 0.499 4.826 4.320 0.012 0.000 0.276 65 A C 0.967 178.546 177.584 -0.008 0.000 1.153 65 A CA 0.004 52.063 52.037 0.037 0.000 0.813 65 A CB 0.157 19.159 19.000 0.004 0.000 1.081 65 A HN 0.869 nan 8.150 nan 0.000 0.507 66 T N -0.263 114.261 114.554 -0.050 0.000 3.023 66 T HA 0.258 4.615 4.350 0.012 0.000 0.253 66 T C 0.581 175.231 174.700 -0.082 0.000 1.038 66 T CA -0.119 61.932 62.100 -0.081 0.000 0.962 66 T CB 0.112 68.899 68.868 -0.136 0.000 1.018 66 T HN 0.515 nan 8.240 nan 0.000 0.521 67 R N 0.383 120.831 120.500 -0.087 0.000 2.670 67 R HA 0.595 4.942 4.340 0.012 0.000 0.289 67 R C 1.462 177.713 176.300 -0.082 0.000 0.965 67 R CA -0.307 55.737 56.100 -0.094 0.000 0.899 67 R CB 1.261 31.486 30.300 -0.124 0.000 1.173 67 R HN 0.224 nan 8.270 nan 0.000 0.456 68 G N 1.181 109.937 108.800 -0.073 0.000 2.469 68 G HA2 -0.330 3.637 3.960 0.012 0.000 0.219 68 G HA3 -0.330 3.637 3.960 0.012 0.000 0.219 68 G C 1.049 175.904 174.900 -0.076 0.000 1.150 68 G CA 0.745 45.805 45.100 -0.066 0.000 0.763 68 G HN 0.637 nan 8.290 nan 0.000 0.561 69 Q N -0.538 119.209 119.800 -0.089 0.000 2.061 69 Q HA -0.104 4.243 4.340 0.012 0.000 0.204 69 Q C 2.531 178.484 176.000 -0.079 0.000 0.984 69 Q CA 1.248 56.999 55.803 -0.086 0.000 0.846 69 Q CB -0.181 28.494 28.738 -0.105 0.000 0.902 69 Q HN 0.415 nan 8.270 nan 0.000 0.421 70 L N 0.415 121.549 121.223 -0.147 0.000 2.093 70 L HA -0.138 4.209 4.340 0.012 0.000 0.208 70 L C 2.238 179.129 176.870 0.035 0.000 1.085 70 L CA 1.171 55.960 54.840 -0.086 0.000 0.755 70 L CB -0.367 41.584 42.059 -0.179 0.000 0.904 70 L HN 0.283 nan 8.230 nan 0.000 0.435 71 I N -0.922 119.632 120.570 -0.026 0.000 2.163 71 I HA -0.345 3.832 4.170 0.012 0.000 0.243 71 I C 2.660 178.813 176.117 0.059 0.000 1.085 71 I CA 1.318 62.602 61.300 -0.027 0.000 1.347 71 I CB -0.291 37.725 38.000 0.027 0.000 1.044 71 I HN 0.193 nan 8.210 nan 0.000 0.408 72 R N 0.512 121.036 120.500 0.041 0.000 2.073 72 R HA -0.173 4.174 4.340 0.012 0.000 0.234 72 R C 2.264 178.702 176.300 0.230 0.000 1.134 72 R CA 1.510 57.621 56.100 0.017 0.000 0.952 72 R CB -0.284 29.859 30.300 -0.261 0.000 0.850 72 R HN 0.415 nan 8.270 nan 0.000 0.433 73 E N 0.144 120.458 120.200 0.190 0.000 2.077 73 E HA -0.195 4.162 4.350 0.012 0.000 0.193 73 E C 2.023 178.782 176.600 0.264 0.000 0.989 73 E CA 1.228 57.807 56.400 0.297 0.000 0.800 73 E CB -0.088 29.857 29.700 0.407 0.000 0.746 73 E HN 0.380 nan 8.360 nan 0.000 0.452 74 A N 0.392 123.222 122.820 0.016 0.000 1.930 74 A HA -0.175 4.152 4.320 0.012 0.000 0.217 74 A C 1.800 179.256 177.584 -0.214 0.000 1.175 74 A CA 1.113 52.813 52.037 -0.562 0.000 0.627 74 A CB -0.663 17.487 19.000 -1.416 0.000 0.815 74 A HN 0.251 nan 8.150 nan 0.000 0.443 75 Y N 0.513 120.843 120.300 0.050 0.000 2.274 75 Y HA -0.139 4.418 4.550 0.012 0.000 0.290 75 Y C 2.354 178.397 175.900 0.238 0.000 1.145 75 Y CA 1.497 59.702 58.100 0.175 0.000 1.203 75 Y CB -0.394 38.206 38.460 0.233 0.000 0.984 75 Y HN 0.487 nan 8.280 nan 0.000 0.533 76 E N -0.833 119.611 120.200 0.407 0.000 2.152 76 E HA -0.147 4.210 4.350 0.012 0.000 0.192 76 E C 0.421 177.202 176.600 0.303 0.000 0.983 76 E CA 0.993 57.579 56.400 0.311 0.000 0.818 76 E CB 0.017 29.890 29.700 0.288 0.000 0.758 76 E HN 0.151 nan 8.360 nan 0.000 0.467 77 D N 0.080 120.661 120.400 0.302 0.000 2.564 77 D HA -0.011 4.636 4.640 0.012 0.000 0.226 77 D C 0.363 176.780 176.300 0.195 0.000 1.149 77 D CA -0.463 53.662 54.000 0.208 0.000 0.994 77 D CB -0.127 40.885 40.800 0.353 0.000 1.029 77 D HN 0.192 nan 8.370 nan 0.000 0.517 78 Y N 1.039 121.445 120.300 0.176 0.000 2.509 78 Y HA 0.075 4.632 4.550 0.011 0.000 0.293 78 Y C 1.773 177.694 175.900 0.034 0.000 1.133 78 Y CA 0.402 58.592 58.100 0.150 0.000 1.283 78 Y CB -0.273 38.266 38.460 0.132 0.000 1.001 78 Y HN 0.054 nan 8.280 nan 0.000 0.555 79 R N -0.128 119.985 120.500 -0.645 0.000 2.096 79 R HA -0.111 4.236 4.340 0.012 0.000 0.235 79 R C 1.432 177.424 176.300 -0.513 0.000 1.127 79 R CA 2.046 57.808 56.100 -0.564 0.000 0.968 79 R CB -0.469 29.393 30.300 -0.730 0.000 0.861 79 R HN 0.579 nan 8.270 nan 0.000 0.440 80 H N -1.961 116.849 119.070 -0.433 0.000 2.486 80 H HA 0.119 4.681 4.556 0.011 0.000 0.287 80 H C -0.233 174.718 175.328 -0.628 0.000 1.010 80 H CA 0.261 55.898 56.048 -0.686 0.000 1.324 80 H CB 0.468 29.478 29.762 -1.253 0.000 1.446 80 H HN -0.033 nan 8.280 nan 0.000 0.537 81 F N 1.005 120.960 119.950 0.007 0.000 2.359 81 F HA 0.301 4.836 4.527 0.012 0.000 0.370 81 F C 0.146 175.997 175.800 0.086 0.000 1.077 81 F CA -0.741 57.272 58.000 0.021 0.000 1.136 81 F CB 1.322 40.298 39.000 -0.039 0.000 1.387 81 F HN -0.112 nan 8.300 nan 0.000 0.468 82 S N 0.885 116.707 115.700 0.204 0.000 2.586 82 S HA 0.291 4.768 4.470 0.012 0.000 0.274 82 S C 0.957 175.654 174.600 0.161 0.000 1.281 82 S CA -0.515 57.793 58.200 0.181 0.000 1.035 82 S CB 1.012 64.277 63.200 0.108 0.000 0.962 82 S HN 0.509 nan 8.310 nan 0.000 0.512 83 S N 2.944 118.734 115.700 0.150 0.000 2.631 83 S HA 0.047 4.524 4.470 0.012 0.000 0.217 83 S C 1.566 176.169 174.600 0.005 0.000 0.958 83 S CA -0.140 58.087 58.200 0.043 0.000 0.920 83 S CB -0.129 63.028 63.200 -0.070 0.000 0.776 83 S HN 0.867 nan 8.310 nan 0.000 0.517 84 E N 0.886 121.109 120.200 0.037 0.000 2.097 84 E HA -0.208 4.149 4.350 0.012 0.000 0.196 84 E C -0.360 176.234 176.600 -0.010 0.000 1.000 84 E CA 0.987 57.396 56.400 0.014 0.000 0.804 84 E CB 0.045 29.763 29.700 0.030 0.000 0.740 84 E HN 0.423 nan 8.360 nan 0.000 0.454 85 C N 2.073 121.370 119.300 -0.005 0.000 2.816 85 C HA 0.353 4.820 4.460 0.012 0.000 0.255 85 C C -1.854 173.098 174.990 -0.062 0.000 1.141 85 C CA -1.123 57.879 59.018 -0.027 0.000 1.554 85 C CB 0.962 28.714 27.740 0.019 0.000 1.778 85 C HN 0.359 nan 8.230 nan 0.000 0.429 86 P HA 0.157 nan 4.420 nan 0.000 0.261 86 P C -0.249 176.992 177.300 -0.099 0.000 1.268 86 P CA 0.507 63.463 63.100 -0.239 0.000 0.833 86 P CB 0.293 31.724 31.700 -0.447 0.000 1.231 87 F N 0.058 119.970 119.950 -0.063 0.000 2.532 87 F HA 0.449 4.983 4.527 0.011 0.000 0.321 87 F C 0.640 176.400 175.800 -0.066 0.000 1.089 87 F CA -2.285 55.657 58.000 -0.097 0.000 0.926 87 F CB 1.042 39.931 39.000 -0.184 0.000 1.168 87 F HN -0.353 nan 8.300 nan 0.000 0.459 88 I N 5.325 125.979 120.570 0.140 0.000 2.359 88 I HA 0.362 4.539 4.170 0.012 0.000 0.294 88 I C -2.073 174.141 176.117 0.162 0.000 0.987 88 I CA -1.809 59.511 61.300 0.035 0.000 1.225 88 I CB 1.673 39.533 38.000 -0.233 0.000 1.366 88 I HN 0.366 nan 8.210 nan 0.000 0.466 89 P HA 0.229 nan 4.420 nan 0.000 0.278 89 P C 0.324 177.653 177.300 0.048 0.000 1.266 89 P CA -0.636 62.501 63.100 0.061 0.000 0.807 89 P CB 0.943 32.664 31.700 0.035 0.000 1.094 90 R N 0.942 121.468 120.500 0.044 0.000 2.103 90 R HA -0.219 4.128 4.340 0.012 0.000 0.242 90 R C 2.107 178.424 176.300 0.029 0.000 1.142 90 R CA 2.378 58.505 56.100 0.045 0.000 0.960 90 R CB -0.417 29.915 30.300 0.053 0.000 0.858 90 R HN 0.644 nan 8.270 nan 0.000 0.439 91 E N -0.094 120.113 120.200 0.013 0.000 2.085 91 E HA -0.212 4.145 4.350 0.012 0.000 0.194 91 E C 1.834 178.418 176.600 -0.027 0.000 0.994 91 E CA 1.418 57.814 56.400 -0.007 0.000 0.801 91 E CB -0.357 29.332 29.700 -0.018 0.000 0.743 91 E HN 0.408 nan 8.360 nan 0.000 0.453 92 A N 1.588 124.390 122.820 -0.030 0.000 1.858 92 A HA -0.033 4.294 4.320 0.012 0.000 0.216 92 A C 2.615 180.221 177.584 0.036 0.000 1.190 92 A CA 1.770 53.778 52.037 -0.049 0.000 0.617 92 A CB -1.560 17.415 19.000 -0.042 0.000 0.827 92 A HN 0.434 nan 8.150 nan 0.000 0.443 93 G N -0.394 108.453 108.800 0.078 0.000 2.476 93 G HA2 -0.270 3.697 3.960 0.012 0.000 0.218 93 G HA3 -0.270 3.697 3.960 0.012 0.000 0.218 93 G C 1.427 176.330 174.900 0.004 0.000 1.164 93 G CA 1.142 46.249 45.100 0.013 0.000 0.768 93 G HN 0.673 nan 8.290 nan 0.000 0.560 94 E N 0.420 120.626 120.200 0.011 0.000 2.110 94 E HA -0.001 4.356 4.350 0.012 0.000 0.193 94 E C 2.756 179.357 176.600 0.003 0.000 0.988 94 E CA 0.789 57.194 56.400 0.007 0.000 0.804 94 E CB -0.150 29.556 29.700 0.011 0.000 0.745 94 E HN 0.436 nan 8.360 nan 0.000 0.458 95 A N 0.398 123.212 122.820 -0.010 0.000 2.208 95 A HA -0.055 4.272 4.320 0.012 0.000 0.209 95 A C 0.500 178.078 177.584 -0.010 0.000 1.161 95 A CA -0.067 51.957 52.037 -0.021 0.000 0.782 95 A CB -0.311 18.654 19.000 -0.060 0.000 0.816 95 A HN 0.302 nan 8.150 nan 0.000 0.477 96 Y N 1.708 121.909 120.300 -0.166 0.000 2.393 96 Y HA 0.274 4.831 4.550 0.011 0.000 0.338 96 Y C 0.556 176.369 175.900 -0.145 0.000 1.029 96 Y CA -0.151 57.832 58.100 -0.195 0.000 1.239 96 Y CB 0.700 39.018 38.460 -0.237 0.000 1.170 96 Y HN 0.428 nan 8.280 nan 0.000 0.515 97 D N 4.194 124.275 120.400 -0.532 0.000 2.525 97 D HA -0.006 4.641 4.640 0.012 0.000 0.231 97 D C -0.368 175.749 176.300 -0.306 0.000 1.216 97 D CA -0.228 53.568 54.000 -0.340 0.000 0.813 97 D CB -0.409 40.315 40.800 -0.127 0.000 1.108 97 D HN 0.191 nan 8.370 nan 0.000 0.524 98 F N 1.470 121.054 119.950 -0.609 0.000 2.626 98 F HA 0.215 4.749 4.527 0.012 0.000 0.354 98 F C 1.220 176.847 175.800 -0.289 0.000 1.168 98 F CA -0.570 57.218 58.000 -0.352 0.000 1.368 98 F CB 0.285 39.117 39.000 -0.281 0.000 1.092 98 F HN -0.127 nan 8.300 nan 0.000 0.612 99 I N 4.436 125.014 120.570 0.014 0.000 2.474 99 I HA 0.231 4.408 4.170 0.012 0.000 0.294 99 I C -1.840 174.267 176.117 -0.016 0.000 1.005 99 I CA -1.694 59.541 61.300 -0.109 0.000 1.113 99 I CB 2.324 40.133 38.000 -0.318 0.000 1.289 99 I HN 0.338 nan 8.210 nan 0.000 0.436 100 P HA 0.064 nan 4.420 nan 0.000 0.261 100 P C 1.102 178.488 177.300 0.144 0.000 1.268 100 P CA 0.146 63.280 63.100 0.057 0.000 0.833 100 P CB 0.027 31.808 31.700 0.135 0.000 1.231 101 T N -2.356 112.273 114.554 0.125 0.000 2.849 101 T HA -0.135 4.223 4.350 0.012 0.000 0.270 101 T C 1.563 176.250 174.700 -0.022 0.000 1.066 101 T CA 1.713 63.871 62.100 0.096 0.000 1.130 101 T CB -1.000 68.042 68.868 0.290 0.000 0.864 101 T HN 0.229 nan 8.240 nan 0.000 0.481 102 S N -0.079 115.601 115.700 -0.033 0.000 2.557 102 S HA 0.447 4.924 4.470 0.012 0.000 0.223 102 S C 0.360 174.955 174.600 -0.009 0.000 0.969 102 S CA -0.734 57.432 58.200 -0.057 0.000 0.927 102 S CB -0.427 62.694 63.200 -0.130 0.000 0.806 102 S HN 0.403 nan 8.310 nan 0.000 0.489 103 M N 2.150 121.787 119.600 0.062 0.000 2.472 103 M HA 0.474 4.961 4.480 0.012 0.000 0.331 103 M C -0.869 175.543 176.300 0.188 0.000 1.170 103 M CA -0.581 54.769 55.300 0.082 0.000 1.009 103 M CB 1.144 33.758 32.600 0.023 0.000 1.672 103 M HN 0.002 nan 8.290 nan 0.000 0.453 104 D N 2.432 122.901 120.400 0.115 0.000 2.277 104 D HA 0.438 5.085 4.640 0.012 0.000 0.250 104 D C -2.374 173.878 176.300 -0.080 0.000 1.032 104 D CA -1.237 52.812 54.000 0.083 0.000 0.947 104 D CB 1.044 41.925 40.800 0.134 0.000 1.159 104 D HN 0.183 nan 8.370 nan 0.000 0.460 105 P HA 0.090 nan 4.420 nan 0.000 0.269 105 P C -1.824 175.371 177.300 -0.175 0.000 1.215 105 P CA -0.771 62.091 63.100 -0.396 0.000 0.780 105 P CB 0.266 31.441 31.700 -0.876 0.000 0.898 106 P HA 0.026 nan 4.420 nan 0.000 0.239 106 P C 1.212 178.495 177.300 -0.029 0.000 1.188 106 P CA 0.759 63.816 63.100 -0.072 0.000 0.794 106 P CB 0.360 32.048 31.700 -0.019 0.000 0.937 107 E N 0.673 120.885 120.200 0.020 0.000 2.085 107 E HA -0.228 4.129 4.350 0.012 0.000 0.194 107 E C 2.110 178.817 176.600 0.179 0.000 0.994 107 E CA 0.989 57.449 56.400 0.100 0.000 0.801 107 E CB -0.159 29.624 29.700 0.137 0.000 0.743 107 E HN 0.235 nan 8.360 nan 0.000 0.453 108 Q N 0.710 120.572 119.800 0.105 0.000 2.248 108 Q HA -0.234 4.113 4.340 0.012 0.000 0.208 108 Q C 2.052 178.102 176.000 0.085 0.000 0.984 108 Q CA 1.298 57.170 55.803 0.116 0.000 0.875 108 Q CB -0.054 28.660 28.738 -0.040 0.000 0.910 108 Q HN 0.109 nan 8.270 nan 0.000 0.433 109 R N -0.139 120.356 120.500 -0.009 0.000 2.091 109 R HA -0.188 4.159 4.340 0.012 0.000 0.238 109 R C 2.320 178.598 176.300 -0.036 0.000 1.136 109 R CA 2.127 58.199 56.100 -0.046 0.000 0.959 109 R CB 0.080 30.336 30.300 -0.073 0.000 0.856 109 R HN 0.319 nan 8.270 nan 0.000 0.437 110 Q N -1.289 118.471 119.800 -0.068 0.000 2.123 110 Q HA -0.046 4.301 4.340 0.012 0.000 0.199 110 Q C 1.702 177.590 176.000 -0.187 0.000 0.966 110 Q CA 1.379 57.075 55.803 -0.178 0.000 0.845 110 Q CB -0.146 28.402 28.738 -0.317 0.000 0.907 110 Q HN 0.261 nan 8.270 nan 0.000 0.439 111 F N 0.590 120.524 119.950 -0.027 0.000 2.134 111 F HA -0.103 4.431 4.527 0.011 0.000 0.299 111 F C 2.395 178.187 175.800 -0.015 0.000 1.097 111 F CA 1.253 59.243 58.000 -0.016 0.000 1.264 111 F CB -0.230 38.767 39.000 -0.006 0.000 1.001 111 F HN 0.010 nan 8.300 nan 0.000 0.479 112 R N 0.674 121.265 120.500 0.151 0.000 2.081 112 R HA -0.139 4.208 4.340 0.012 0.000 0.235 112 R C 2.318 178.637 176.300 0.031 0.000 1.131 112 R CA 1.299 57.442 56.100 0.072 0.000 0.960 112 R CB -0.493 29.820 30.300 0.020 0.000 0.856 112 R HN 0.244 nan 8.270 nan 0.000 0.436 113 A N 1.197 124.018 122.820 0.001 0.000 1.933 113 A HA -0.164 4.163 4.320 0.012 0.000 0.218 113 A C 2.011 179.588 177.584 -0.011 0.000 1.175 113 A CA 1.219 53.246 52.037 -0.017 0.000 0.628 113 A CB -0.557 18.418 19.000 -0.041 0.000 0.814 113 A HN 0.389 nan 8.150 nan 0.000 0.444 114 L N -0.205 121.013 121.223 -0.009 0.000 2.005 114 L HA -0.020 4.327 4.340 0.012 0.000 0.207 114 L C 2.716 179.600 176.870 0.024 0.000 1.072 114 L CA 2.300 57.139 54.840 -0.002 0.000 0.744 114 L CB -1.040 41.017 42.059 -0.003 0.000 0.895 114 L HN 0.331 nan 8.230 nan 0.000 0.433 115 A N -0.449 122.402 122.820 0.052 0.000 1.940 115 A HA -0.307 4.020 4.320 0.012 0.000 0.219 115 A C 2.179 179.783 177.584 0.034 0.000 1.176 115 A CA 1.989 54.058 52.037 0.053 0.000 0.631 115 A CB -1.149 17.894 19.000 0.072 0.000 0.814 115 A HN 0.660 nan 8.150 nan 0.000 0.446 116 N N -0.223 118.493 118.700 0.026 0.000 2.289 116 N HA -0.185 4.562 4.740 0.012 0.000 0.184 116 N C 1.766 177.282 175.510 0.011 0.000 1.016 116 N CA 1.683 54.745 53.050 0.020 0.000 0.872 116 N CB -0.318 38.178 38.487 0.014 0.000 0.973 116 N HN 0.660 nan 8.380 nan 0.000 0.433 117 Q N -0.694 119.108 119.800 0.003 0.000 2.224 117 Q HA -0.070 4.277 4.340 0.012 0.000 0.203 117 Q C 1.861 177.858 176.000 -0.006 0.000 0.970 117 Q CA 1.423 57.222 55.803 -0.006 0.000 0.865 117 Q CB 0.127 28.857 28.738 -0.012 0.000 0.922 117 Q HN 0.518 nan 8.270 nan 0.000 0.445 118 V N -3.050 116.865 119.914 0.001 0.000 3.471 118 V HA 0.068 4.195 4.120 0.012 0.000 0.258 118 V C 1.497 177.590 176.094 -0.002 0.000 1.192 118 V CA 0.646 62.943 62.300 -0.006 0.000 1.116 118 V CB 0.543 32.364 31.823 -0.004 0.000 0.792 118 V HN 0.229 nan 8.190 nan 0.000 0.459 119 V N -2.434 117.488 119.914 0.013 0.000 3.398 119 V HA 0.669 4.796 4.120 0.012 0.000 0.298 119 V C 1.217 177.332 176.094 0.036 0.000 1.496 119 V CA 0.221 62.533 62.300 0.020 0.000 1.044 119 V CB -0.689 31.151 31.823 0.029 0.000 0.880 119 V HN 0.465 nan 8.190 nan 0.000 0.443 120 G N 0.082 108.903 108.800 0.034 0.000 2.716 120 G HA2 0.232 4.199 3.960 0.012 0.000 0.251 120 G HA3 0.232 4.199 3.960 0.012 0.000 0.251 120 G C 0.574 175.484 174.900 0.016 0.000 1.224 120 G CA 0.395 45.526 45.100 0.051 0.000 0.891 120 G HN 0.218 nan 8.290 nan 0.000 0.561 121 M N 1.457 121.023 119.600 -0.057 0.000 2.089 121 M HA -0.089 4.398 4.480 0.012 0.000 0.257 121 M C -0.100 176.150 176.300 -0.082 0.000 1.071 121 M CA 2.117 57.324 55.300 -0.155 0.000 1.096 121 M CB -0.813 31.576 32.600 -0.352 0.000 1.330 121 M HN 0.380 nan 8.290 nan 0.000 0.403 122 P HA -0.061 nan 4.420 nan 0.000 0.219 122 P C 1.762 179.045 177.300 -0.029 0.000 1.150 122 P CA 1.222 64.295 63.100 -0.044 0.000 0.814 122 P CB -0.223 31.453 31.700 -0.039 0.000 0.787 123 V N 0.196 120.095 119.914 -0.024 0.000 2.343 123 V HA -0.191 3.936 4.120 0.012 0.000 0.247 123 V C 2.755 178.841 176.094 -0.012 0.000 1.051 123 V CA 1.698 63.987 62.300 -0.018 0.000 1.036 123 V CB -1.235 30.578 31.823 -0.016 0.000 0.654 123 V HN -0.056 nan 8.190 nan 0.000 0.451 124 V N 0.273 120.184 119.914 -0.005 0.000 2.295 124 V HA -0.261 3.866 4.120 0.012 0.000 0.246 124 V C 2.329 178.426 176.094 0.004 0.000 1.049 124 V CA 2.214 64.519 62.300 0.008 0.000 1.024 124 V CB -0.804 31.037 31.823 0.030 0.000 0.648 124 V HN 0.535 nan 8.190 nan 0.000 0.447 125 D N 0.132 120.526 120.400 -0.009 0.000 2.133 125 D HA -0.234 4.413 4.640 0.012 0.000 0.195 125 D C 2.130 178.429 176.300 -0.002 0.000 0.997 125 D CA 1.812 55.808 54.000 -0.007 0.000 0.840 125 D CB -0.297 40.491 40.800 -0.019 0.000 0.947 125 D HN 0.519 nan 8.370 nan 0.000 0.452 126 K N 0.673 121.068 120.400 -0.008 0.000 2.057 126 K HA -0.088 4.239 4.320 0.012 0.000 0.207 126 K C 2.023 178.621 176.600 -0.003 0.000 1.049 126 K CA 0.810 57.092 56.287 -0.008 0.000 0.931 126 K CB -0.109 32.382 32.500 -0.014 0.000 0.714 126 K HN 0.147 nan 8.250 nan 0.000 0.440 127 L N 0.823 122.045 121.223 -0.002 0.000 2.492 127 L HA -0.008 4.339 4.340 0.012 0.000 0.223 127 L C 2.326 179.207 176.870 0.018 0.000 1.132 127 L CA 0.462 55.302 54.840 0.000 0.000 0.850 127 L CB -0.293 41.759 42.059 -0.012 0.000 0.966 127 L HN 0.414 nan 8.230 nan 0.000 0.454 128 E N 1.036 121.252 120.200 0.027 0.000 2.070 128 E HA -0.280 4.077 4.350 0.012 0.000 0.197 128 E C 1.911 178.546 176.600 0.057 0.000 1.004 128 E CA 1.616 58.045 56.400 0.048 0.000 0.805 128 E CB 0.066 29.793 29.700 0.045 0.000 0.744 128 E HN 0.397 nan 8.360 nan 0.000 0.451 129 N N -0.042 118.683 118.700 0.042 0.000 2.166 129 N HA -0.130 4.617 4.740 0.012 0.000 0.186 129 N C 1.773 177.313 175.510 0.050 0.000 1.019 129 N CA 0.980 54.056 53.050 0.044 0.000 0.856 129 N CB -0.067 38.438 38.487 0.030 0.000 0.993 129 N HN 0.179 nan 8.380 nan 0.000 0.426 130 R N 0.910 121.433 120.500 0.038 0.000 2.120 130 R HA 0.012 4.359 4.340 0.012 0.000 0.234 130 R C 2.259 178.598 176.300 0.065 0.000 1.123 130 R CA 0.415 56.538 56.100 0.038 0.000 0.975 130 R CB -0.842 29.466 30.300 0.013 0.000 0.866 130 R HN 0.379 nan 8.270 nan 0.000 0.446 131 I N 1.026 121.642 120.570 0.077 0.000 2.252 131 I HA -0.259 3.918 4.170 0.012 0.000 0.245 131 I C 2.862 179.123 176.117 0.239 0.000 1.102 131 I CA 1.158 62.542 61.300 0.140 0.000 1.385 131 I CB -0.346 37.730 38.000 0.127 0.000 1.064 131 I HN 0.143 nan 8.210 nan 0.000 0.414 132 Q N 1.251 121.152 119.800 0.169 0.000 2.084 132 Q HA -0.248 4.099 4.340 0.012 0.000 0.202 132 Q C 1.965 178.043 176.000 0.131 0.000 0.978 132 Q CA 1.840 57.733 55.803 0.150 0.000 0.844 132 Q CB -0.037 28.761 28.738 0.100 0.000 0.898 132 Q HN 0.554 nan 8.270 nan 0.000 0.426 133 E N 0.189 120.452 120.200 0.105 0.000 2.077 133 E HA -0.202 4.155 4.350 0.012 0.000 0.193 133 E C 2.022 178.685 176.600 0.104 0.000 0.989 133 E CA 1.171 57.621 56.400 0.083 0.000 0.800 133 E CB -0.149 29.586 29.700 0.059 0.000 0.746 133 E HN 0.181 nan 8.360 nan 0.000 0.452 134 L N 0.957 122.267 121.223 0.144 0.000 1.994 134 L HA -0.115 4.232 4.340 0.012 0.000 0.208 134 L C 2.181 179.179 176.870 0.213 0.000 1.071 134 L CA 2.174 57.120 54.840 0.178 0.000 0.745 134 L CB -0.874 41.312 42.059 0.212 0.000 0.892 134 L HN 0.054 nan 8.230 nan 0.000 0.431 135 A N -0.949 122.042 122.820 0.285 0.000 1.865 135 A HA -0.323 4.004 4.320 0.012 0.000 0.217 135 A C 2.583 180.263 177.584 0.160 0.000 1.191 135 A CA 2.031 54.170 52.037 0.170 0.000 0.623 135 A CB -1.739 17.344 19.000 0.138 0.000 0.826 135 A HN 0.730 nan 8.150 nan 0.000 0.444 136 C N -0.802 118.564 119.300 0.110 0.000 2.413 136 C HA -0.098 4.369 4.460 0.012 0.000 0.276 136 C C 3.147 178.165 174.990 0.046 0.000 1.236 136 C CA 1.865 60.916 59.018 0.055 0.000 1.735 136 C CB -1.220 26.545 27.740 0.040 0.000 2.031 136 C HN 0.644 nan 8.230 nan 0.000 0.474 137 S N -0.343 115.394 115.700 0.061 0.000 2.383 137 S HA -0.118 4.359 4.470 0.012 0.000 0.229 137 S C 1.816 176.449 174.600 0.055 0.000 1.030 137 S CA 1.905 60.134 58.200 0.049 0.000 1.002 137 S CB -0.410 62.820 63.200 0.050 0.000 0.829 137 S HN 0.714 nan 8.310 nan 0.000 0.467 138 L N 0.498 121.771 121.223 0.083 0.000 2.044 138 L HA 0.036 4.383 4.340 0.012 0.000 0.205 138 L C 2.423 179.378 176.870 0.142 0.000 1.075 138 L CA 1.118 56.020 54.840 0.104 0.000 0.747 138 L CB -0.423 41.669 42.059 0.054 0.000 0.903 138 L HN 0.339 nan 8.230 nan 0.000 0.435 139 I N -0.183 120.465 120.570 0.130 0.000 2.226 139 I HA -0.275 3.902 4.170 0.012 0.000 0.245 139 I C 2.545 178.581 176.117 -0.134 0.000 1.100 139 I CA 1.127 62.382 61.300 -0.076 0.000 1.374 139 I CB -0.149 37.731 38.000 -0.200 0.000 1.057 139 I HN 0.258 nan 8.210 nan 0.000 0.413 140 E N 0.937 121.097 120.200 -0.066 0.000 2.204 140 E HA -0.177 4.180 4.350 0.012 0.000 0.194 140 E C 2.152 178.746 176.600 -0.009 0.000 0.989 140 E CA 1.514 57.882 56.400 -0.054 0.000 0.824 140 E CB -0.137 29.545 29.700 -0.031 0.000 0.756 140 E HN 0.499 nan 8.360 nan 0.000 0.477 141 S N -0.844 114.867 115.700 0.019 0.000 2.461 141 S HA -0.001 4.476 4.470 0.012 0.000 0.228 141 S C 1.900 176.545 174.600 0.075 0.000 1.005 141 S CA 0.537 58.763 58.200 0.043 0.000 0.942 141 S CB -0.264 62.964 63.200 0.047 0.000 0.776 141 S HN 0.311 nan 8.310 nan 0.000 0.514 142 L N 0.640 121.918 121.223 0.093 0.000 2.202 142 L HA 0.232 4.579 4.340 0.012 0.000 0.205 142 L C 2.959 180.012 176.870 0.306 0.000 1.083 142 L CA 0.602 55.565 54.840 0.206 0.000 0.790 142 L CB -0.535 41.687 42.059 0.271 0.000 0.942 142 L HN 0.253 nan 8.230 nan 0.000 0.452 143 R N 0.971 121.542 120.500 0.119 0.000 2.133 143 R HA -0.211 4.136 4.340 0.012 0.000 0.245 143 R C -0.634 175.885 176.300 0.365 0.000 1.137 143 R CA 2.317 58.497 56.100 0.133 0.000 0.947 143 R CB -1.206 29.034 30.300 -0.099 0.000 0.865 143 R HN 0.262 nan 8.270 nan 0.000 0.437 144 P HA -0.035 nan 4.420 nan 0.000 0.233 144 P C 0.552 177.894 177.300 0.070 0.000 1.167 144 P CA 0.743 63.916 63.100 0.120 0.000 0.770 144 P CB 0.079 31.815 31.700 0.060 0.000 0.837 145 Q N -0.764 119.080 119.800 0.072 0.000 2.230 145 Q HA 0.036 4.383 4.340 0.012 0.000 0.202 145 Q C 1.808 177.634 176.000 -0.290 0.000 0.963 145 Q CA 1.429 57.192 55.803 -0.068 0.000 0.866 145 Q CB -0.961 27.755 28.738 -0.036 0.000 0.931 145 Q HN 0.313 nan 8.270 nan 0.000 0.452 146 G N 1.606 110.057 108.800 -0.582 0.000 2.162 146 G HA2 -0.294 3.673 3.960 0.012 0.000 0.260 146 G HA3 -0.294 3.673 3.960 0.012 0.000 0.260 146 G C 0.056 173.998 174.900 -1.597 0.000 0.976 146 G CA 0.825 45.164 45.100 -1.269 0.000 0.655 146 G HN 0.475 nan 8.290 nan 0.000 0.533 147 Q N -1.569 117.387 119.800 -1.407 0.000 2.647 147 Q HA 0.625 4.972 4.340 0.012 0.000 0.283 147 Q C -0.405 175.423 176.000 -0.287 0.000 0.943 147 Q CA -0.701 54.594 55.803 -0.847 0.000 0.813 147 Q CB 1.630 30.145 28.738 -0.372 0.000 1.477 147 Q HN 1.421 nan 8.270 nan 0.000 0.393 148 C N -0.219 119.131 119.300 0.083 0.000 3.312 148 C HA 0.681 5.148 4.460 0.012 0.000 0.332 148 C C -1.375 173.742 174.990 0.211 0.000 1.340 148 C CA -0.940 58.222 59.018 0.239 0.000 1.265 148 C CB 1.337 29.362 27.740 0.475 0.000 1.563 148 C HN 0.980 nan 8.230 nan 0.000 0.471 149 N N 0.787 119.582 118.700 0.159 0.000 2.469 149 N HA 0.244 4.991 4.740 0.012 0.000 0.239 149 N C 0.158 175.766 175.510 0.164 0.000 1.053 149 N CA -1.127 52.009 53.050 0.142 0.000 0.937 149 N CB 0.165 38.699 38.487 0.079 0.000 1.163 149 N HN 0.762 nan 8.380 nan 0.000 0.509 150 F N 3.438 123.428 119.950 0.066 0.000 2.120 150 F HA -0.212 4.322 4.527 0.011 0.000 0.300 150 F C 1.768 177.584 175.800 0.026 0.000 1.095 150 F CA 1.722 59.734 58.000 0.019 0.000 1.249 150 F CB -0.340 38.558 39.000 -0.170 0.000 0.995 150 F HN 0.422 nan 8.300 nan 0.000 0.480 151 T N -0.431 114.137 114.554 0.023 0.000 2.708 151 T HA -0.243 4.114 4.350 0.012 0.000 0.266 151 T C 1.695 176.324 174.700 -0.118 0.000 1.037 151 T CA 1.780 63.841 62.100 -0.065 0.000 1.146 151 T CB -0.355 68.514 68.868 0.000 0.000 0.865 151 T HN 0.294 nan 8.240 nan 0.000 0.435 152 E N 0.920 121.088 120.200 -0.054 0.000 2.112 152 E HA -0.095 4.262 4.350 0.012 0.000 0.190 152 E C 1.652 178.223 176.600 -0.049 0.000 0.979 152 E CA 1.074 57.450 56.400 -0.039 0.000 0.814 152 E CB -0.068 29.632 29.700 -0.000 0.000 0.762 152 E HN 0.338 nan 8.360 nan 0.000 0.460 153 D N -1.550 118.828 120.400 -0.036 0.000 2.338 153 D HA -0.028 4.619 4.640 0.012 0.000 0.208 153 D C 0.987 177.288 176.300 0.002 0.000 0.997 153 D CA 0.552 54.562 54.000 0.017 0.000 0.880 153 D CB 0.206 41.071 40.800 0.109 0.000 0.980 153 D HN 0.249 nan 8.370 nan 0.000 0.509 154 Y N 0.726 120.842 120.300 -0.307 0.000 2.673 154 Y HA 0.364 4.920 4.550 0.011 0.000 0.278 154 Y C 2.115 177.755 175.900 -0.432 0.000 1.127 154 Y CA 0.722 58.591 58.100 -0.385 0.000 1.261 154 Y CB -0.085 38.060 38.460 -0.526 0.000 1.412 154 Y HN -0.130 nan 8.280 nan 0.000 0.496 155 A N 0.839 123.356 122.820 -0.505 0.000 1.873 155 A HA -0.117 4.210 4.320 0.012 0.000 0.215 155 A C 2.000 179.519 177.584 -0.107 0.000 1.186 155 A CA 1.863 53.744 52.037 -0.259 0.000 0.616 155 A CB -0.563 18.290 19.000 -0.245 0.000 0.823 155 A HN 0.529 nan 8.150 nan 0.000 0.442 156 E N -0.439 119.689 120.200 -0.120 0.000 2.031 156 E HA -0.142 4.215 4.350 0.012 0.000 0.193 156 E C -0.246 176.320 176.600 -0.056 0.000 0.994 156 E CA 1.696 58.056 56.400 -0.066 0.000 0.800 156 E CB -1.623 28.041 29.700 -0.060 0.000 0.752 156 E HN 0.458 nan 8.360 nan 0.000 0.447 157 P HA -0.117 nan 4.420 nan 0.000 0.220 157 P C 1.311 178.592 177.300 -0.032 0.000 1.148 157 P CA 0.782 63.848 63.100 -0.056 0.000 0.803 157 P CB -0.162 31.497 31.700 -0.069 0.000 0.782 158 F N 2.392 122.179 119.950 -0.272 0.000 2.039 158 F HA -0.036 4.497 4.527 0.010 0.000 0.294 158 F C -0.849 174.890 175.800 -0.101 0.000 1.130 158 F CA 1.316 59.154 58.000 -0.270 0.000 1.189 158 F CB -1.812 36.903 39.000 -0.475 0.000 0.983 158 F HN -0.030 nan 8.300 nan 0.000 0.471 159 P HA -0.151 nan 4.420 nan 0.000 0.219 159 P C 2.103 179.345 177.300 -0.098 0.000 1.150 159 P CA 1.337 64.308 63.100 -0.214 0.000 0.814 159 P CB -0.246 31.420 31.700 -0.057 0.000 0.787 160 I N 0.304 120.844 120.570 -0.050 0.000 2.286 160 I HA -0.177 4.000 4.170 0.012 0.000 0.248 160 I C 2.486 178.627 176.117 0.041 0.000 1.115 160 I CA 1.446 62.751 61.300 0.008 0.000 1.392 160 I CB -0.584 37.406 38.000 -0.016 0.000 1.065 160 I HN -0.260 nan 8.210 nan 0.000 0.418 161 R N -0.075 120.410 120.500 -0.026 0.000 2.115 161 R HA -0.043 4.304 4.340 0.012 0.000 0.230 161 R C 2.310 178.576 176.300 -0.057 0.000 1.111 161 R CA 1.641 57.725 56.100 -0.027 0.000 0.976 161 R CB -0.319 29.963 30.300 -0.030 0.000 0.870 161 R HN 0.395 nan 8.270 nan 0.000 0.445 162 I N -0.336 120.153 120.570 -0.135 0.000 2.315 162 I HA -0.266 3.911 4.170 0.012 0.000 0.248 162 I C 1.991 178.079 176.117 -0.047 0.000 1.117 162 I CA 1.019 62.233 61.300 -0.143 0.000 1.404 162 I CB -0.213 37.619 38.000 -0.281 0.000 1.071 162 I HN 0.120 nan 8.210 nan 0.000 0.419 163 F N 1.644 121.532 119.950 -0.103 0.000 2.134 163 F HA -0.272 4.261 4.527 0.011 0.000 0.299 163 F C 2.505 178.288 175.800 -0.029 0.000 1.097 163 F CA 1.619 59.584 58.000 -0.057 0.000 1.264 163 F CB -0.114 38.858 39.000 -0.046 0.000 1.001 163 F HN -0.065 nan 8.300 nan 0.000 0.479 164 M N -0.095 119.508 119.600 0.005 0.000 2.149 164 M HA -0.172 4.315 4.480 0.012 0.000 0.261 164 M C 2.287 178.503 176.300 -0.140 0.000 1.064 164 M CA 1.448 56.711 55.300 -0.061 0.000 1.102 164 M CB -1.787 30.836 32.600 0.038 0.000 1.369 164 M HN 0.415 nan 8.290 nan 0.000 0.408 165 L N 0.282 121.433 121.223 -0.120 0.000 2.044 165 L HA -0.103 4.244 4.340 0.012 0.000 0.205 165 L C 2.277 179.056 176.870 -0.152 0.000 1.075 165 L CA 1.320 56.096 54.840 -0.106 0.000 0.747 165 L CB -0.775 41.239 42.059 -0.075 0.000 0.903 165 L HN 0.162 nan 8.230 nan 0.000 0.435 166 L N 0.414 121.511 121.223 -0.209 0.000 2.012 166 L HA -0.081 4.266 4.340 0.012 0.000 0.210 166 L C 2.258 178.945 176.870 -0.304 0.000 1.073 166 L CA 2.141 56.842 54.840 -0.232 0.000 0.748 166 L CB -0.911 41.003 42.059 -0.241 0.000 0.891 166 L HN 0.348 nan 8.230 nan 0.000 0.431 167 A N -1.261 121.258 122.820 -0.500 0.000 2.307 167 A HA 0.407 4.734 4.320 0.012 0.000 0.218 167 A C 1.462 178.900 177.584 -0.243 0.000 1.228 167 A CA 0.416 52.168 52.037 -0.475 0.000 0.857 167 A CB -1.079 17.380 19.000 -0.903 0.000 0.897 167 A HN 0.686 nan 8.150 nan 0.000 0.495 168 G N -0.056 108.636 108.800 -0.181 0.000 2.395 168 G HA2 -0.230 3.737 3.960 0.012 0.000 0.300 168 G HA3 -0.230 3.737 3.960 0.012 0.000 0.300 168 G C -0.092 174.771 174.900 -0.061 0.000 0.998 168 G CA 0.722 45.763 45.100 -0.099 0.000 1.046 168 G HN 0.505 nan 8.290 nan 0.000 0.513 169 L N 0.729 121.924 121.223 -0.046 0.000 2.325 169 L HA 0.558 4.905 4.340 0.012 0.000 0.278 169 L C -1.498 175.403 176.870 0.052 0.000 1.023 169 L CA -2.393 52.471 54.840 0.040 0.000 0.811 169 L CB 1.882 44.022 42.059 0.136 0.000 1.249 169 L HN 0.016 nan 8.230 nan 0.000 0.431 170 P HA 0.087 nan 4.420 nan 0.000 0.278 170 P C -0.095 177.243 177.300 0.063 0.000 1.238 170 P CA -0.511 62.622 63.100 0.054 0.000 0.794 170 P CB 0.929 32.661 31.700 0.054 0.000 0.955 171 E N 1.038 121.263 120.200 0.041 0.000 2.265 171 E HA -0.245 4.112 4.350 0.012 0.000 0.196 171 E C 0.982 177.606 176.600 0.039 0.000 0.996 171 E CA 1.220 57.642 56.400 0.038 0.000 0.832 171 E CB -0.474 29.241 29.700 0.025 0.000 0.756 171 E HN 0.307 nan 8.360 nan 0.000 0.491 172 E N 0.954 121.178 120.200 0.041 0.000 2.233 172 E HA -0.195 4.162 4.350 0.012 0.000 0.199 172 E C 1.113 177.739 176.600 0.045 0.000 1.004 172 E CA 1.510 57.933 56.400 0.038 0.000 0.819 172 E CB -0.106 29.617 29.700 0.039 0.000 0.738 172 E HN 0.399 nan 8.360 nan 0.000 0.478 173 D N -0.917 119.521 120.400 0.064 0.000 2.350 173 D HA 0.080 4.727 4.640 0.012 0.000 0.213 173 D C 1.649 177.955 176.300 0.009 0.000 1.031 173 D CA 0.044 54.075 54.000 0.053 0.000 0.861 173 D CB 0.127 41.000 40.800 0.122 0.000 0.926 173 D HN 0.215 nan 8.370 nan 0.000 0.520 174 I N 1.652 122.237 120.570 0.025 0.000 2.118 174 I HA -0.240 3.937 4.170 0.012 0.000 0.241 174 I C -0.567 175.551 176.117 0.002 0.000 1.070 174 I CA 1.402 62.709 61.300 0.011 0.000 1.327 174 I CB -1.283 36.728 38.000 0.019 0.000 1.034 174 I HN -0.007 nan 8.210 nan 0.000 0.405 175 P HA -0.232 nan 4.420 nan 0.000 0.214 175 P C 1.539 178.876 177.300 0.061 0.000 1.163 175 P CA 1.735 64.855 63.100 0.034 0.000 0.889 175 P CB -0.081 31.636 31.700 0.029 0.000 0.790 176 H N -1.056 117.983 119.070 -0.051 0.000 2.321 176 H HA -0.100 4.463 4.556 0.012 0.000 0.300 176 H C 1.786 177.075 175.328 -0.065 0.000 1.087 176 H CA 1.334 57.348 56.048 -0.058 0.000 1.319 176 H CB -0.989 28.707 29.762 -0.109 0.000 1.379 176 H HN -0.131 nan 8.280 nan 0.000 0.501 177 L N 0.818 121.908 121.223 -0.221 0.000 2.017 177 L HA -0.147 4.200 4.340 0.012 0.000 0.208 177 L C 2.377 179.123 176.870 -0.206 0.000 1.073 177 L CA 1.745 56.405 54.840 -0.300 0.000 0.745 177 L CB -0.748 41.164 42.059 -0.245 0.000 0.894 177 L HN 0.183 nan 8.230 nan 0.000 0.432 178 K N -1.381 118.953 120.400 -0.111 0.000 2.074 178 K HA -0.270 4.057 4.320 0.012 0.000 0.209 178 K C 2.258 178.809 176.600 -0.083 0.000 1.048 178 K CA 1.843 58.082 56.287 -0.080 0.000 0.926 178 K CB -0.600 31.883 32.500 -0.028 0.000 0.713 178 K HN 0.369 nan 8.250 nan 0.000 0.444 179 Y N 1.471 121.677 120.300 -0.156 0.000 2.128 179 Y HA -0.205 4.352 4.550 0.012 0.000 0.284 179 Y C 2.105 177.893 175.900 -0.187 0.000 1.154 179 Y CA 1.589 59.602 58.100 -0.146 0.000 1.149 179 Y CB -0.321 38.065 38.460 -0.124 0.000 0.976 179 Y HN -0.022 nan 8.280 nan 0.000 0.505 180 L N -0.652 120.406 121.223 -0.275 0.000 2.056 180 L HA -0.195 4.152 4.340 0.012 0.000 0.207 180 L C 2.614 179.292 176.870 -0.320 0.000 1.078 180 L CA 1.844 56.484 54.840 -0.333 0.000 0.749 180 L CB -1.093 40.760 42.059 -0.343 0.000 0.901 180 L HN 0.380 nan 8.230 nan 0.000 0.433 181 T N -4.040 110.357 114.554 -0.261 0.000 2.821 181 T HA -0.165 4.192 4.350 0.012 0.000 0.267 181 T C 1.514 176.105 174.700 -0.182 0.000 1.046 181 T CA 1.180 63.160 62.100 -0.199 0.000 1.139 181 T CB -0.359 68.408 68.868 -0.168 0.000 0.871 181 T HN 0.160 nan 8.240 nan 0.000 0.454 182 D N 1.438 121.708 120.400 -0.216 0.000 2.158 182 D HA -0.110 4.537 4.640 0.012 0.000 0.197 182 D C 2.431 178.588 176.300 -0.238 0.000 0.995 182 D CA 1.098 54.974 54.000 -0.207 0.000 0.846 182 D CB -0.267 40.397 40.800 -0.227 0.000 0.941 182 D HN 0.400 nan 8.370 nan 0.000 0.456 183 Q N -0.376 119.212 119.800 -0.353 0.000 2.167 183 Q HA 0.003 4.350 4.340 0.012 0.000 0.202 183 Q C 2.271 178.179 176.000 -0.153 0.000 0.970 183 Q CA 0.652 56.276 55.803 -0.300 0.000 0.855 183 Q CB -0.333 28.174 28.738 -0.385 0.000 0.911 183 Q HN 0.450 nan 8.270 nan 0.000 0.438 184 M N -0.014 119.495 119.600 -0.150 0.000 2.200 184 M HA -0.086 4.401 4.480 0.012 0.000 0.265 184 M C 1.791 178.170 176.300 0.132 0.000 1.066 184 M CA 1.841 57.138 55.300 -0.006 0.000 1.127 184 M CB -0.100 32.427 32.600 -0.122 0.000 1.379 184 M HN 0.236 nan 8.290 nan 0.000 0.420 185 T N -2.928 111.639 114.554 0.022 0.000 3.001 185 T HA 0.263 4.620 4.350 0.012 0.000 0.251 185 T C 0.742 175.430 174.700 -0.020 0.000 1.040 185 T CA -0.271 61.835 62.100 0.010 0.000 0.985 185 T CB 0.266 69.135 68.868 0.003 0.000 1.011 185 T HN 0.249 nan 8.240 nan 0.000 0.509 186 R N 1.745 122.216 120.500 -0.048 0.000 2.837 186 R HA 0.297 4.644 4.340 0.012 0.000 0.245 186 R C -3.252 173.002 176.300 -0.077 0.000 1.712 186 R CA -1.223 54.846 56.100 -0.053 0.000 1.539 186 R CB 1.272 31.542 30.300 -0.050 0.000 1.490 186 R HN 0.241 nan 8.270 nan 0.000 0.667 187 P HA 0.043 nan 4.420 nan 0.000 0.271 187 P C -0.113 177.154 177.300 -0.055 0.000 1.216 187 P CA -0.103 62.950 63.100 -0.078 0.000 0.771 187 P CB 0.816 32.491 31.700 -0.040 0.000 0.864 188 D N 1.306 121.674 120.400 -0.055 0.000 2.348 188 D HA 0.112 4.759 4.640 0.012 0.000 0.211 188 D C 1.344 177.653 176.300 0.016 0.000 0.998 188 D CA 0.640 54.638 54.000 -0.002 0.000 0.873 188 D CB -0.279 40.546 40.800 0.042 0.000 0.925 188 D HN 0.550 nan 8.370 nan 0.000 0.524 189 G N -0.684 108.123 108.800 0.010 0.000 2.231 189 G HA2 -0.290 3.677 3.960 0.012 0.000 0.206 189 G HA3 -0.290 3.677 3.960 0.012 0.000 0.206 189 G C 1.353 176.276 174.900 0.037 0.000 0.996 189 G CA 0.266 45.377 45.100 0.019 0.000 0.645 189 G HN 0.237 nan 8.290 nan 0.000 0.498 190 S N 0.106 115.848 115.700 0.070 0.000 2.399 190 S HA 0.226 4.703 4.470 0.012 0.000 0.231 190 S C 0.935 175.581 174.600 0.078 0.000 1.022 190 S CA 1.530 59.791 58.200 0.101 0.000 0.983 190 S CB -0.157 63.170 63.200 0.212 0.000 0.803 190 S HN 0.628 nan 8.310 nan 0.000 0.480 191 M N 0.654 120.284 119.600 0.049 0.000 2.371 191 M HA 0.251 4.738 4.480 0.012 0.000 0.287 191 M C -0.208 176.092 176.300 0.001 0.000 1.149 191 M CA -0.570 54.744 55.300 0.023 0.000 0.929 191 M CB 2.172 34.780 32.600 0.015 0.000 1.683 191 M HN 0.007 nan 8.290 nan 0.000 0.470 192 T N -1.228 113.335 114.554 0.016 0.000 2.748 192 T HA 0.175 4.532 4.350 0.012 0.000 0.304 192 T C 0.760 175.485 174.700 0.041 0.000 1.041 192 T CA -0.142 61.983 62.100 0.042 0.000 1.033 192 T CB 0.697 69.599 68.868 0.057 0.000 0.995 192 T HN 0.594 nan 8.240 nan 0.000 0.536 193 F N 1.296 121.218 119.950 -0.046 0.000 2.126 193 F HA 0.012 4.545 4.527 0.011 0.000 0.299 193 F C 2.562 178.325 175.800 -0.061 0.000 1.096 193 F CA 1.853 59.818 58.000 -0.058 0.000 1.255 193 F CB -0.861 38.111 39.000 -0.048 0.000 0.997 193 F HN 0.727 nan 8.300 nan 0.000 0.479 194 A N -0.270 122.631 122.820 0.135 0.000 1.968 194 A HA -0.114 4.213 4.320 0.012 0.000 0.217 194 A C 2.080 179.638 177.584 -0.043 0.000 1.169 194 A CA 1.531 53.609 52.037 0.067 0.000 0.638 194 A CB -0.660 18.410 19.000 0.117 0.000 0.812 194 A HN 0.541 nan 8.150 nan 0.000 0.446 195 E N -0.011 120.167 120.200 -0.037 0.000 2.028 195 E HA -0.069 4.288 4.350 0.012 0.000 0.191 195 E C 2.398 178.937 176.600 -0.103 0.000 0.988 195 E CA 0.855 57.231 56.400 -0.039 0.000 0.799 195 E CB -0.336 29.361 29.700 -0.004 0.000 0.755 195 E HN 0.567 nan 8.360 nan 0.000 0.447 196 A N 1.997 124.715 122.820 -0.169 0.000 1.892 196 A HA -0.316 4.011 4.320 0.012 0.000 0.218 196 A C 2.093 179.460 177.584 -0.362 0.000 1.188 196 A CA 2.111 53.992 52.037 -0.259 0.000 0.631 196 A CB -0.552 18.248 19.000 -0.333 0.000 0.822 196 A HN 0.104 nan 8.150 nan 0.000 0.447 197 K N -0.848 119.255 120.400 -0.495 0.000 2.020 197 K HA -0.209 4.118 4.320 0.012 0.000 0.212 197 K C 2.047 178.258 176.600 -0.649 0.000 1.050 197 K CA 1.731 57.643 56.287 -0.626 0.000 0.929 197 K CB -0.138 32.041 32.500 -0.535 0.000 0.714 197 K HN 0.404 nan 8.250 nan 0.000 0.443 198 E N 0.097 120.130 120.200 -0.278 0.000 2.077 198 E HA -0.163 4.194 4.350 0.012 0.000 0.193 198 E C 1.950 178.541 176.600 -0.015 0.000 0.989 198 E CA 1.200 57.564 56.400 -0.059 0.000 0.800 198 E CB -0.282 29.444 29.700 0.044 0.000 0.746 198 E HN 0.440 nan 8.360 nan 0.000 0.452 199 A N 1.307 124.101 122.820 -0.043 0.000 1.908 199 A HA -0.181 4.146 4.320 0.012 0.000 0.218 199 A C 2.241 179.858 177.584 0.055 0.000 1.181 199 A CA 1.340 53.400 52.037 0.038 0.000 0.627 199 A CB -0.641 18.381 19.000 0.035 0.000 0.818 199 A HN 0.253 nan 8.150 nan 0.000 0.445 200 L N -1.192 119.976 121.223 -0.093 0.000 2.012 200 L HA -0.182 4.165 4.340 0.012 0.000 0.210 200 L C 2.313 179.288 176.870 0.174 0.000 1.073 200 L CA 1.988 56.807 54.840 -0.035 0.000 0.748 200 L CB -1.027 40.899 42.059 -0.220 0.000 0.891 200 L HN 0.485 nan 8.230 nan 0.000 0.431 201 Y N 0.037 120.404 120.300 0.112 0.000 2.181 201 Y HA -0.202 4.355 4.550 0.011 0.000 0.288 201 Y C 2.631 178.589 175.900 0.097 0.000 1.146 201 Y CA 1.013 59.172 58.100 0.098 0.000 1.164 201 Y CB -1.214 37.292 38.460 0.077 0.000 0.982 201 Y HN 0.318 nan 8.280 nan 0.000 0.515 202 D N -1.154 119.402 120.400 0.259 0.000 2.182 202 D HA -0.239 4.408 4.640 0.012 0.000 0.201 202 D C 1.942 178.362 176.300 0.200 0.000 0.986 202 D CA 1.439 55.553 54.000 0.189 0.000 0.847 202 D CB -0.342 40.555 40.800 0.161 0.000 0.942 202 D HN 0.413 nan 8.370 nan 0.000 0.467 203 Y N 1.254 121.632 120.300 0.129 0.000 2.184 203 Y HA -0.072 4.485 4.550 0.011 0.000 0.290 203 Y C 2.178 178.149 175.900 0.118 0.000 1.129 203 Y CA 1.117 59.291 58.100 0.125 0.000 1.144 203 Y CB -0.319 38.224 38.460 0.139 0.000 0.995 203 Y HN -0.138 nan 8.280 nan 0.000 0.513 204 L N -0.731 120.526 121.223 0.056 0.000 2.127 204 L HA -0.094 4.253 4.340 0.012 0.000 0.203 204 L C 2.372 179.226 176.870 -0.027 0.000 1.080 204 L CA 0.759 55.584 54.840 -0.024 0.000 0.768 204 L CB -0.543 41.614 42.059 0.164 0.000 0.924 204 L HN 0.175 nan 8.230 nan 0.000 0.444 205 I N 0.413 121.006 120.570 0.038 0.000 2.121 205 I HA -0.314 3.863 4.170 0.012 0.000 0.243 205 I C -0.392 175.712 176.117 -0.021 0.000 1.047 205 I CA 2.034 63.342 61.300 0.013 0.000 1.308 205 I CB -1.439 36.585 38.000 0.040 0.000 1.015 205 I HN 0.234 nan 8.210 nan 0.000 0.410 206 P HA -0.102 nan 4.420 nan 0.000 0.217 206 P C 1.781 179.040 177.300 -0.068 0.000 1.151 206 P CA 1.498 64.570 63.100 -0.046 0.000 0.828 206 P CB -0.022 31.650 31.700 -0.047 0.000 0.788 207 I N -1.531 118.971 120.570 -0.114 0.000 2.353 207 I HA -0.178 3.999 4.170 0.012 0.000 0.248 207 I C 2.234 178.309 176.117 -0.069 0.000 1.119 207 I CA 1.105 62.337 61.300 -0.112 0.000 1.417 207 I CB -0.588 37.303 38.000 -0.181 0.000 1.078 207 I HN -0.151 nan 8.210 nan 0.000 0.421 208 I N 0.931 121.468 120.570 -0.054 0.000 2.127 208 I HA -0.295 3.882 4.170 0.012 0.000 0.241 208 I C 2.643 178.744 176.117 -0.027 0.000 1.075 208 I CA 1.536 62.818 61.300 -0.031 0.000 1.334 208 I CB -0.471 37.519 38.000 -0.017 0.000 1.040 208 I HN 0.263 nan 8.210 nan 0.000 0.405 209 E N 0.538 120.723 120.200 -0.027 0.000 2.085 209 E HA -0.308 4.049 4.350 0.012 0.000 0.194 209 E C 2.148 178.735 176.600 -0.023 0.000 0.994 209 E CA 1.425 57.812 56.400 -0.021 0.000 0.801 209 E CB -0.477 29.212 29.700 -0.018 0.000 0.743 209 E HN 0.633 nan 8.360 nan 0.000 0.453 210 Q N 0.291 120.074 119.800 -0.028 0.000 2.079 210 Q HA -0.058 4.289 4.340 0.012 0.000 0.200 210 Q C 2.248 178.232 176.000 -0.027 0.000 0.974 210 Q CA 1.117 56.903 55.803 -0.027 0.000 0.840 210 Q CB 0.044 28.763 28.738 -0.032 0.000 0.898 210 Q HN 0.175 nan 8.270 nan 0.000 0.430 211 R N 0.023 120.505 120.500 -0.030 0.000 2.200 211 R HA 0.062 4.409 4.340 0.012 0.000 0.208 211 R C 2.025 178.311 176.300 -0.024 0.000 1.033 211 R CA 0.292 56.375 56.100 -0.029 0.000 1.000 211 R CB -0.021 30.259 30.300 -0.034 0.000 0.906 211 R HN 0.210 nan 8.270 nan 0.000 0.462 212 R N 0.902 121.389 120.500 -0.021 0.000 2.091 212 R HA -0.120 4.227 4.340 0.012 0.000 0.238 212 R C 2.026 178.316 176.300 -0.017 0.000 1.136 212 R CA 1.212 57.301 56.100 -0.018 0.000 0.959 212 R CB -0.104 30.187 30.300 -0.016 0.000 0.856 212 R HN 0.321 nan 8.270 nan 0.000 0.437 213 Q N 0.188 119.977 119.800 -0.017 0.000 2.163 213 Q HA 0.052 4.399 4.340 0.012 0.000 0.198 213 Q C 0.633 176.624 176.000 -0.016 0.000 0.954 213 Q CA 0.718 56.512 55.803 -0.015 0.000 0.851 213 Q CB 0.358 29.088 28.738 -0.014 0.000 0.928 213 Q HN 0.136 nan 8.270 nan 0.000 0.459 214 K N 1.405 121.794 120.400 -0.018 0.000 2.646 214 K HA 0.309 4.636 4.320 0.012 0.000 0.210 214 K C -2.713 173.874 176.600 -0.021 0.000 1.020 214 K CA -1.862 54.414 56.287 -0.018 0.000 1.040 214 K CB 1.499 33.989 32.500 -0.018 0.000 1.253 214 K HN -0.155 nan 8.250 nan 0.000 0.532 215 P HA 0.077 nan 4.420 nan 0.000 0.269 215 P C -0.120 177.165 177.300 -0.025 0.000 1.209 215 P CA -0.132 62.954 63.100 -0.023 0.000 0.776 215 P CB 1.112 32.799 31.700 -0.022 0.000 0.876 216 G N 0.110 108.892 108.800 -0.029 0.000 2.705 216 G HA2 0.460 4.427 3.960 0.012 0.000 0.299 216 G HA3 0.460 4.427 3.960 0.012 0.000 0.299 216 G C 0.300 175.180 174.900 -0.032 0.000 1.315 216 G CA -0.488 44.594 45.100 -0.031 0.000 1.045 216 G HN 0.443 nan 8.290 nan 0.000 0.517 217 T N -1.554 112.980 114.554 -0.034 0.000 3.278 217 T HA 0.188 4.545 4.350 0.012 0.000 0.251 217 T C 0.165 174.838 174.700 -0.044 0.000 1.039 217 T CA -0.022 62.057 62.100 -0.035 0.000 0.935 217 T CB -0.518 68.332 68.868 -0.030 0.000 1.034 217 T HN 0.568 nan 8.240 nan 0.000 0.575 218 D N 0.066 120.435 120.400 -0.052 0.000 2.326 218 D HA 0.492 5.139 4.640 0.012 0.000 0.251 218 D C 1.344 177.600 176.300 -0.072 0.000 1.023 218 D CA -0.631 53.326 54.000 -0.072 0.000 0.966 218 D CB 1.748 42.497 40.800 -0.086 0.000 1.156 218 D HN 0.049 nan 8.370 nan 0.000 0.494 219 A N 1.212 123.973 122.820 -0.098 0.000 1.917 219 A HA -0.182 4.145 4.320 0.012 0.000 0.219 219 A C 2.276 179.831 177.584 -0.050 0.000 1.182 219 A CA 1.310 53.300 52.037 -0.077 0.000 0.633 219 A CB -0.874 18.059 19.000 -0.112 0.000 0.819 219 A HN 0.670 nan 8.150 nan 0.000 0.448 220 I N -0.346 120.185 120.570 -0.064 0.000 2.252 220 I HA -0.220 3.957 4.170 0.012 0.000 0.245 220 I C 2.715 178.818 176.117 -0.024 0.000 1.102 220 I CA 1.324 62.608 61.300 -0.028 0.000 1.385 220 I CB -0.263 37.718 38.000 -0.031 0.000 1.064 220 I HN 0.260 nan 8.210 nan 0.000 0.414 221 S N 1.072 116.750 115.700 -0.036 0.000 2.351 221 S HA -0.169 4.308 4.470 0.012 0.000 0.220 221 S C 2.015 176.602 174.600 -0.022 0.000 1.035 221 S CA 1.324 59.507 58.200 -0.029 0.000 1.031 221 S CB -0.305 62.875 63.200 -0.034 0.000 0.928 221 S HN 0.262 nan 8.310 nan 0.000 0.433 222 I N 1.536 122.091 120.570 -0.024 0.000 2.118 222 I HA -0.131 4.046 4.170 0.012 0.000 0.241 222 I C 2.337 178.449 176.117 -0.009 0.000 1.070 222 I CA 1.240 62.529 61.300 -0.019 0.000 1.327 222 I CB -1.755 36.233 38.000 -0.020 0.000 1.034 222 I HN 0.154 nan 8.210 nan 0.000 0.405 223 V N 1.289 121.204 119.914 0.001 0.000 2.515 223 V HA -0.198 3.929 4.120 0.012 0.000 0.250 223 V C 2.777 178.881 176.094 0.016 0.000 1.058 223 V CA 1.633 63.945 62.300 0.019 0.000 1.064 223 V CB -0.977 30.868 31.823 0.037 0.000 0.675 223 V HN 0.477 nan 8.190 nan 0.000 0.461 224 A N 0.385 123.207 122.820 0.004 0.000 1.897 224 A HA -0.145 4.182 4.320 0.012 0.000 0.215 224 A C 1.832 179.412 177.584 -0.007 0.000 1.181 224 A CA 1.749 53.786 52.037 -0.001 0.000 0.620 224 A CB -0.583 18.412 19.000 -0.009 0.000 0.821 224 A HN 0.620 nan 8.150 nan 0.000 0.443 225 N N -0.030 118.662 118.700 -0.013 0.000 2.383 225 N HA 0.246 4.993 4.740 0.012 0.000 0.192 225 N C 0.713 176.210 175.510 -0.022 0.000 1.141 225 N CA 0.377 53.417 53.050 -0.017 0.000 0.851 225 N CB 0.272 38.747 38.487 -0.020 0.000 0.976 225 N HN 0.456 nan 8.380 nan 0.000 0.465 226 G N -0.246 108.541 108.800 -0.020 0.000 2.572 226 G HA2 0.253 4.220 3.960 0.012 0.000 0.261 226 G HA3 0.253 4.220 3.960 0.012 0.000 0.261 226 G C -0.456 174.414 174.900 -0.050 0.000 1.197 226 G CA -0.400 44.680 45.100 -0.034 0.000 0.870 226 G HN 0.072 nan 8.290 nan 0.000 0.548 227 Q N -0.813 118.943 119.800 -0.073 0.000 2.353 227 Q HA 0.509 4.856 4.340 0.012 0.000 0.268 227 Q C -0.755 175.150 176.000 -0.158 0.000 1.045 227 Q CA -0.800 54.947 55.803 -0.094 0.000 0.811 227 Q CB 2.600 31.293 28.738 -0.075 0.000 1.305 227 Q HN 0.547 nan 8.270 nan 0.000 0.447 228 V N -0.363 119.426 119.914 -0.208 0.000 2.709 228 V HA 0.492 4.619 4.120 0.012 0.000 0.308 228 V C 0.090 176.039 176.094 -0.242 0.000 1.062 228 V CA -0.921 61.171 62.300 -0.346 0.000 0.901 228 V CB 1.824 33.202 31.823 -0.743 0.000 1.003 228 V HN 0.876 nan 8.190 nan 0.000 0.425 229 N N 2.488 121.063 118.700 -0.207 0.000 2.708 229 N HA -0.205 4.542 4.740 0.012 0.000 0.249 229 N C 1.305 176.765 175.510 -0.083 0.000 1.097 229 N CA 2.059 55.037 53.050 -0.120 0.000 0.710 229 N CB -1.117 37.316 38.487 -0.091 0.000 1.032 229 N HN 2.273 nan 8.380 nan 0.000 0.551 230 G N -1.219 107.531 108.800 -0.085 0.000 2.168 230 G HA2 -0.386 3.581 3.960 0.012 0.000 0.263 230 G HA3 -0.386 3.581 3.960 0.012 0.000 0.263 230 G C 0.134 175.002 174.900 -0.053 0.000 0.977 230 G CA 1.343 46.406 45.100 -0.061 0.000 0.659 230 G HN 0.887 nan 8.290 nan 0.000 0.533 231 R N -1.083 119.380 120.500 -0.061 0.000 2.888 231 R HA 0.789 5.136 4.340 0.012 0.000 0.266 231 R C -3.259 173.010 176.300 -0.051 0.000 1.020 231 R CA -2.611 53.461 56.100 -0.046 0.000 0.963 231 R CB 0.168 30.450 30.300 -0.031 0.000 1.197 231 R HN 0.047 nan 8.270 nan 0.000 0.481 232 P HA 0.070 nan 4.420 nan 0.000 0.268 232 P C -0.270 177.018 177.300 -0.020 0.000 1.204 232 P CA -0.253 62.829 63.100 -0.029 0.000 0.768 232 P CB 0.464 32.153 31.700 -0.019 0.000 0.842 233 I N 2.672 123.231 120.570 -0.017 0.000 2.775 233 I HA -0.012 4.165 4.170 0.012 0.000 0.290 233 I C 0.949 177.086 176.117 0.032 0.000 1.203 233 I CA 0.351 61.664 61.300 0.022 0.000 1.433 233 I CB 0.558 38.584 38.000 0.042 0.000 1.354 233 I HN 0.431 nan 8.210 nan 0.000 0.579 234 T N 2.503 117.089 114.554 0.053 0.000 2.788 234 T HA 0.161 4.518 4.350 0.012 0.000 0.287 234 T C 1.098 175.806 174.700 0.013 0.000 1.007 234 T CA -0.262 61.855 62.100 0.028 0.000 1.005 234 T CB 1.396 70.280 68.868 0.027 0.000 1.012 234 T HN 0.670 nan 8.240 nan 0.000 0.530 235 S N 0.236 115.931 115.700 -0.008 0.000 2.368 235 S HA -0.094 4.383 4.470 0.012 0.000 0.224 235 S C 1.695 176.255 174.600 -0.067 0.000 1.029 235 S CA 1.332 59.515 58.200 -0.029 0.000 0.988 235 S CB -0.655 62.528 63.200 -0.028 0.000 0.838 235 S HN 0.936 nan 8.310 nan 0.000 0.462 236 D N 1.039 121.397 120.400 -0.070 0.000 2.117 236 D HA -0.121 4.526 4.640 0.012 0.000 0.197 236 D C 1.951 178.182 176.300 -0.115 0.000 0.987 236 D CA 1.246 55.175 54.000 -0.118 0.000 0.829 236 D CB -0.034 40.719 40.800 -0.078 0.000 0.961 236 D HN 0.464 nan 8.370 nan 0.000 0.460 237 E N -0.372 119.806 120.200 -0.037 0.000 2.072 237 E HA -0.058 4.299 4.350 0.012 0.000 0.190 237 E C 2.126 178.735 176.600 0.015 0.000 0.982 237 E CA 0.851 57.253 56.400 0.002 0.000 0.803 237 E CB -0.122 29.681 29.700 0.171 0.000 0.755 237 E HN 0.313 nan 8.360 nan 0.000 0.453 238 A N 2.379 125.213 122.820 0.023 0.000 1.902 238 A HA -0.247 4.080 4.320 0.012 0.000 0.217 238 A C 2.101 179.679 177.584 -0.011 0.000 1.181 238 A CA 1.911 53.962 52.037 0.024 0.000 0.623 238 A CB -0.512 18.500 19.000 0.019 0.000 0.818 238 A HN 0.228 nan 8.150 nan 0.000 0.443 239 K N -0.537 119.814 120.400 -0.082 0.000 2.097 239 K HA -0.094 4.233 4.320 0.012 0.000 0.205 239 K C 1.956 178.510 176.600 -0.077 0.000 1.050 239 K CA 1.321 57.538 56.287 -0.116 0.000 0.938 239 K CB -0.281 32.027 32.500 -0.321 0.000 0.718 239 K HN 0.357 nan 8.250 nan 0.000 0.442 240 R N 0.192 120.614 120.500 -0.130 0.000 2.115 240 R HA 0.097 4.444 4.340 0.012 0.000 0.230 240 R C 2.414 178.726 176.300 0.020 0.000 1.111 240 R CA 1.519 57.651 56.100 0.053 0.000 0.976 240 R CB -0.197 30.098 30.300 -0.008 0.000 0.870 240 R HN 0.270 nan 8.270 nan 0.000 0.445 241 M N -0.613 118.974 119.600 -0.022 0.000 2.123 241 M HA -0.163 4.324 4.480 0.012 0.000 0.263 241 M C 2.356 178.633 176.300 -0.040 0.000 1.069 241 M CA 1.261 56.548 55.300 -0.021 0.000 1.133 241 M CB -0.154 32.475 32.600 0.048 0.000 1.356 241 M HN 0.248 nan 8.290 nan 0.000 0.415 242 C N 0.406 119.714 119.300 0.014 0.000 2.413 242 C HA -0.112 4.355 4.460 0.012 0.000 0.277 242 C C 2.841 177.814 174.990 -0.028 0.000 1.265 242 C CA 1.103 60.161 59.018 0.068 0.000 1.752 242 C CB -1.810 26.004 27.740 0.123 0.000 1.998 242 C HN 0.772 nan 8.230 nan 0.000 0.489 243 G N 0.268 109.005 108.800 -0.104 0.000 2.476 243 G HA2 -0.252 3.715 3.960 0.012 0.000 0.218 243 G HA3 -0.252 3.715 3.960 0.012 0.000 0.218 243 G C 1.499 175.849 174.900 -0.917 0.000 1.164 243 G CA 1.200 46.051 45.100 -0.415 0.000 0.768 243 G HN 0.483 nan 8.290 nan 0.000 0.560 244 L N 0.256 120.933 121.223 -0.910 0.000 2.109 244 L HA 0.239 4.586 4.340 0.012 0.000 0.207 244 L C 2.626 179.340 176.870 -0.260 0.000 1.086 244 L CA 1.135 55.596 54.840 -0.632 0.000 0.760 244 L CB -0.353 41.548 42.059 -0.263 0.000 0.910 244 L HN 0.205 nan 8.230 nan 0.000 0.437 245 L N -1.202 119.929 121.223 -0.152 0.000 2.141 245 L HA -0.183 4.164 4.340 0.012 0.000 0.209 245 L C 2.365 179.183 176.870 -0.087 0.000 1.094 245 L CA 0.826 55.674 54.840 0.014 0.000 0.763 245 L CB -0.558 41.606 42.059 0.175 0.000 0.908 245 L HN 0.375 nan 8.230 nan 0.000 0.437 246 L N -0.081 120.894 121.223 -0.414 0.000 2.007 246 L HA -0.099 4.248 4.340 0.012 0.000 0.205 246 L C 2.428 178.994 176.870 -0.505 0.000 1.073 246 L CA 1.965 56.204 54.840 -1.003 0.000 0.744 246 L CB -0.445 40.975 42.059 -1.066 0.000 0.898 246 L HN 0.131 nan 8.230 nan 0.000 0.435 247 V N -2.164 117.563 119.914 -0.311 0.000 2.719 247 V HA 0.148 4.275 4.120 0.012 0.000 0.252 247 V C 2.272 178.350 176.094 -0.027 0.000 1.065 247 V CA 1.230 63.457 62.300 -0.122 0.000 1.086 247 V CB -1.623 30.232 31.823 0.052 0.000 0.700 247 V HN 0.426 nan 8.190 nan 0.000 0.467 248 G N 0.913 109.701 108.800 -0.020 0.000 2.432 248 G HA2 -0.041 3.926 3.960 0.012 0.000 0.219 248 G HA3 -0.041 3.926 3.960 0.012 0.000 0.219 248 G C 1.330 176.261 174.900 0.051 0.000 1.135 248 G CA 0.750 45.884 45.100 0.055 0.000 0.767 248 G HN 0.872 nan 8.290 nan 0.000 0.550 249 G N -0.459 108.353 108.800 0.020 0.000 3.434 249 G HA2 0.435 4.402 3.960 0.012 0.000 0.258 249 G HA3 0.435 4.402 3.960 0.012 0.000 0.258 249 G C 1.156 176.072 174.900 0.026 0.000 1.128 249 G CA -0.264 44.860 45.100 0.040 0.000 0.792 249 G HN 0.354 nan 8.290 nan 0.000 0.539 250 L N -0.742 120.482 121.223 0.002 0.000 2.228 250 L HA 0.209 4.556 4.340 0.012 0.000 0.196 250 L C 2.121 179.006 176.870 0.025 0.000 1.162 250 L CA 0.342 55.178 54.840 -0.006 0.000 0.801 250 L CB -0.401 41.628 42.059 -0.050 0.000 0.983 250 L HN -0.075 nan 8.230 nan 0.000 0.471 251 D N 0.275 120.686 120.400 0.020 0.000 2.123 251 D HA -0.169 4.478 4.640 0.012 0.000 0.196 251 D C 2.190 178.525 176.300 0.057 0.000 0.992 251 D CA 2.016 56.031 54.000 0.026 0.000 0.833 251 D CB -0.297 40.513 40.800 0.015 0.000 0.954 251 D HN 0.416 nan 8.370 nan 0.000 0.455 252 T N -1.201 113.399 114.554 0.075 0.000 2.635 252 T HA -0.186 4.171 4.350 0.012 0.000 0.267 252 T C 2.173 176.979 174.700 0.177 0.000 1.040 252 T CA 1.694 63.861 62.100 0.112 0.000 1.156 252 T CB -0.942 67.986 68.868 0.100 0.000 0.863 252 T HN 0.003 nan 8.240 nan 0.000 0.430 253 V N 1.312 121.327 119.914 0.168 0.000 2.358 253 V HA -0.118 4.009 4.120 0.012 0.000 0.246 253 V C 2.995 179.231 176.094 0.238 0.000 1.047 253 V CA 1.405 63.849 62.300 0.239 0.000 1.035 253 V CB -0.736 31.209 31.823 0.202 0.000 0.658 253 V HN 0.409 nan 8.190 nan 0.000 0.452 254 V N 0.827 120.825 119.914 0.141 0.000 2.287 254 V HA -0.252 3.875 4.120 0.012 0.000 0.248 254 V C 2.295 178.418 176.094 0.048 0.000 1.053 254 V CA 2.305 64.656 62.300 0.085 0.000 1.027 254 V CB -0.783 31.052 31.823 0.020 0.000 0.646 254 V HN 0.578 nan 8.190 nan 0.000 0.447 255 N N -0.673 118.040 118.700 0.022 0.000 2.250 255 N HA -0.078 4.669 4.740 0.012 0.000 0.181 255 N C 1.657 177.104 175.510 -0.106 0.000 1.017 255 N CA 1.191 54.159 53.050 -0.138 0.000 0.866 255 N CB -0.411 38.020 38.487 -0.093 0.000 0.985 255 N HN 0.510 nan 8.380 nan 0.000 0.429 256 F N 2.031 122.023 119.950 0.070 0.000 2.113 256 F HA 0.004 4.538 4.527 0.012 0.000 0.297 256 F C 2.046 177.920 175.800 0.123 0.000 1.103 256 F CA 0.942 59.050 58.000 0.181 0.000 1.248 256 F CB -0.358 38.723 39.000 0.135 0.000 0.999 256 F HN -0.097 nan 8.300 nan 0.000 0.475 257 L N -0.545 120.716 121.223 0.063 0.000 2.079 257 L HA -0.273 4.074 4.340 0.012 0.000 0.210 257 L C 2.515 179.332 176.870 -0.089 0.000 1.081 257 L CA 1.541 56.405 54.840 0.040 0.000 0.752 257 L CB -0.926 41.350 42.059 0.361 0.000 0.896 257 L HN 0.122 nan 8.230 nan 0.000 0.433 258 S N -0.492 115.174 115.700 -0.057 0.000 2.368 258 S HA -0.117 4.360 4.470 0.012 0.000 0.224 258 S C 1.751 176.098 174.600 -0.422 0.000 1.029 258 S CA 1.158 59.247 58.200 -0.186 0.000 0.988 258 S CB -0.337 62.736 63.200 -0.211 0.000 0.838 258 S HN 0.217 nan 8.310 nan 0.000 0.462 259 F N 2.333 122.017 119.950 -0.443 0.000 2.126 259 F HA -0.113 4.421 4.527 0.012 0.000 0.299 259 F C 2.769 178.018 175.800 -0.919 0.000 1.096 259 F CA 0.925 58.514 58.000 -0.684 0.000 1.255 259 F CB -1.070 37.503 39.000 -0.712 0.000 0.997 259 F HN 0.103 nan 8.300 nan 0.000 0.479 260 S N -0.354 114.954 115.700 -0.654 0.000 2.356 260 S HA -0.176 4.301 4.470 0.012 0.000 0.223 260 S C 2.106 176.492 174.600 -0.356 0.000 1.032 260 S CA 1.221 59.109 58.200 -0.520 0.000 1.005 260 S CB -0.257 62.634 63.200 -0.516 0.000 0.867 260 S HN 0.194 nan 8.310 nan 0.000 0.449 261 M N 1.297 120.580 119.600 -0.529 0.000 2.229 261 M HA -0.010 4.477 4.480 0.012 0.000 0.264 261 M C 2.191 178.295 176.300 -0.327 0.000 1.063 261 M CA 1.138 56.063 55.300 -0.625 0.000 1.114 261 M CB -1.229 30.510 32.600 -1.434 0.000 1.387 261 M HN 0.439 nan 8.290 nan 0.000 0.420 262 E N -0.072 119.952 120.200 -0.293 0.000 2.051 262 E HA -0.235 4.122 4.350 0.012 0.000 0.192 262 E C 2.009 178.547 176.600 -0.104 0.000 0.991 262 E CA 1.251 57.562 56.400 -0.148 0.000 0.799 262 E CB -0.211 29.438 29.700 -0.084 0.000 0.748 262 E HN 0.337 nan 8.360 nan 0.000 0.449 263 F N 1.542 121.319 119.950 -0.288 0.000 2.069 263 F HA -0.205 4.330 4.527 0.012 0.000 0.298 263 F C 2.018 177.757 175.800 -0.102 0.000 1.113 263 F CA 1.585 59.478 58.000 -0.178 0.000 1.214 263 F CB -0.334 38.551 39.000 -0.191 0.000 0.978 263 F HN 0.014 nan 8.300 nan 0.000 0.474 264 L N -0.199 120.921 121.223 -0.171 0.000 2.131 264 L HA -0.165 4.182 4.340 0.012 0.000 0.210 264 L C 2.715 179.340 176.870 -0.408 0.000 1.092 264 L CA 0.990 55.688 54.840 -0.236 0.000 0.759 264 L CB -1.138 40.942 42.059 0.035 0.000 0.903 264 L HN 0.275 nan 8.230 nan 0.000 0.435 265 A N -0.057 122.600 122.820 -0.273 0.000 1.969 265 A HA -0.154 4.173 4.320 0.012 0.000 0.218 265 A C 2.211 179.623 177.584 -0.286 0.000 1.169 265 A CA 1.334 53.182 52.037 -0.316 0.000 0.635 265 A CB -0.168 18.841 19.000 0.014 0.000 0.810 265 A HN 0.326 nan 8.150 nan 0.000 0.445 266 K N -0.952 119.282 120.400 -0.277 0.000 2.367 266 K HA 0.152 4.479 4.320 0.012 0.000 0.194 266 K C 0.169 176.596 176.600 -0.289 0.000 1.027 266 K CA 0.358 56.512 56.287 -0.222 0.000 1.075 266 K CB 0.397 32.811 32.500 -0.144 0.000 0.845 266 K HN 0.222 nan 8.250 nan 0.000 0.529 267 S N 1.267 116.704 115.700 -0.438 0.000 2.158 267 S HA 0.264 4.741 4.470 0.012 0.000 0.160 267 S C -2.302 172.146 174.600 -0.253 0.000 1.693 267 S CA -1.721 56.245 58.200 -0.390 0.000 1.251 267 S CB 0.655 63.411 63.200 -0.740 0.000 1.153 267 S HN -0.115 nan 8.310 nan 0.000 0.439 268 P HA -0.138 nan 4.420 nan 0.000 0.217 268 P C 0.990 178.235 177.300 -0.093 0.000 1.151 268 P CA 1.276 64.284 63.100 -0.154 0.000 0.849 268 P CB 0.242 31.871 31.700 -0.119 0.000 0.787 269 E N -2.119 118.034 120.200 -0.078 0.000 2.106 269 E HA -0.187 4.170 4.350 0.012 0.000 0.192 269 E C 1.861 178.400 176.600 -0.102 0.000 0.984 269 E CA 0.947 57.290 56.400 -0.094 0.000 0.806 269 E CB -0.429 29.193 29.700 -0.130 0.000 0.750 269 E HN 0.460 nan 8.360 nan 0.000 0.458 270 H N -0.234 118.810 119.070 -0.043 0.000 2.395 270 H HA 0.075 4.638 4.556 0.011 0.000 0.299 270 H C 1.987 177.443 175.328 0.213 0.000 1.070 270 H CA 1.004 57.119 56.048 0.111 0.000 1.356 270 H CB 0.174 30.004 29.762 0.113 0.000 1.401 270 H HN -0.043 nan 8.280 nan 0.000 0.524 271 R N 0.241 120.829 120.500 0.146 0.000 2.083 271 R HA -0.199 4.148 4.340 0.012 0.000 0.237 271 R C 2.231 178.578 176.300 0.078 0.000 1.137 271 R CA 1.612 57.758 56.100 0.076 0.000 0.951 271 R CB -0.156 30.087 30.300 -0.095 0.000 0.851 271 R HN 0.257 nan 8.270 nan 0.000 0.434 272 Q N 0.969 120.790 119.800 0.036 0.000 2.135 272 Q HA -0.205 4.142 4.340 0.012 0.000 0.204 272 Q C 1.741 177.774 176.000 0.056 0.000 0.981 272 Q CA 1.900 57.720 55.803 0.028 0.000 0.856 272 Q CB -0.122 28.614 28.738 -0.002 0.000 0.902 272 Q HN 0.367 nan 8.270 nan 0.000 0.425 273 E N -0.644 119.610 120.200 0.090 0.000 2.058 273 E HA -0.194 4.163 4.350 0.012 0.000 0.194 273 E C 1.800 178.472 176.600 0.120 0.000 0.997 273 E CA 1.361 57.834 56.400 0.121 0.000 0.801 273 E CB -0.197 29.624 29.700 0.201 0.000 0.746 273 E HN 0.452 nan 8.360 nan 0.000 0.450 274 L N 0.422 121.726 121.223 0.136 0.000 2.156 274 L HA -0.115 4.232 4.340 0.012 0.000 0.208 274 L C 2.534 179.434 176.870 0.052 0.000 1.095 274 L CA 0.549 55.426 54.840 0.063 0.000 0.770 274 L CB -0.289 41.789 42.059 0.031 0.000 0.914 274 L HN 0.253 nan 8.230 nan 0.000 0.439 275 I N -0.036 120.571 120.570 0.061 0.000 2.179 275 I HA -0.275 3.902 4.170 0.012 0.000 0.242 275 I C 2.381 178.520 176.117 0.037 0.000 1.088 275 I CA 1.480 62.809 61.300 0.048 0.000 1.357 275 I CB -0.126 37.901 38.000 0.046 0.000 1.051 275 I HN 0.249 nan 8.210 nan 0.000 0.409 276 E N 0.318 120.541 120.200 0.038 0.000 2.216 276 E HA -0.016 4.341 4.350 0.012 0.000 0.192 276 E C 0.419 177.038 176.600 0.032 0.000 0.988 276 E CA 0.557 56.976 56.400 0.032 0.000 0.834 276 E CB 0.294 30.012 29.700 0.030 0.000 0.772 276 E HN 0.307 nan 8.360 nan 0.000 0.479 277 R N 0.875 121.398 120.500 0.039 0.000 2.629 277 R HA 0.157 4.504 4.340 0.012 0.000 0.277 277 R C -2.276 174.040 176.300 0.026 0.000 1.637 277 R CA -1.261 54.860 56.100 0.035 0.000 1.663 277 R CB 0.890 31.218 30.300 0.046 0.000 1.228 277 R HN 0.057 nan 8.270 nan 0.000 0.632 278 P HA -0.164 nan 4.420 nan 0.000 0.230 278 P C 1.027 178.333 177.300 0.010 0.000 1.158 278 P CA 0.961 64.070 63.100 0.014 0.000 0.769 278 P CB 0.347 32.058 31.700 0.019 0.000 0.807 279 E N 1.117 121.326 120.200 0.016 0.000 2.338 279 E HA -0.163 4.194 4.350 0.012 0.000 0.197 279 E C 1.500 178.108 176.600 0.014 0.000 1.007 279 E CA 0.792 57.202 56.400 0.018 0.000 0.849 279 E CB -0.584 29.130 29.700 0.022 0.000 0.774 279 E HN 0.304 nan 8.360 nan 0.000 0.506 280 R N 0.174 120.678 120.500 0.007 0.000 2.310 280 R HA 0.264 4.611 4.340 0.012 0.000 0.202 280 R C 2.255 178.515 176.300 -0.067 0.000 0.933 280 R CA 0.060 56.158 56.100 -0.003 0.000 1.054 280 R CB -0.100 30.213 30.300 0.022 0.000 0.985 280 R HN 0.201 nan 8.270 nan 0.000 0.489 281 I N 1.536 122.069 120.570 -0.062 0.000 2.179 281 I HA -0.198 3.979 4.170 0.012 0.000 0.242 281 I C -0.798 175.287 176.117 -0.053 0.000 1.088 281 I CA 1.369 62.614 61.300 -0.091 0.000 1.357 281 I CB -0.888 37.087 38.000 -0.042 0.000 1.051 281 I HN 0.022 nan 8.210 nan 0.000 0.409 282 P HA -0.188 nan 4.420 nan 0.000 0.216 282 P C 1.444 178.764 177.300 0.034 0.000 1.150 282 P CA 1.830 64.948 63.100 0.030 0.000 0.837 282 P CB -0.028 31.697 31.700 0.042 0.000 0.786 283 A N -0.097 122.736 122.820 0.021 0.000 1.930 283 A HA -0.075 4.252 4.320 0.012 0.000 0.217 283 A C 2.310 179.915 177.584 0.034 0.000 1.175 283 A CA 1.930 53.996 52.037 0.050 0.000 0.627 283 A CB -1.557 17.485 19.000 0.069 0.000 0.815 283 A HN 0.185 nan 8.150 nan 0.000 0.443 284 A N -0.882 121.861 122.820 -0.129 0.000 1.933 284 A HA -0.220 4.107 4.320 0.012 0.000 0.218 284 A C 2.394 179.938 177.584 -0.066 0.000 1.175 284 A CA 1.712 53.522 52.037 -0.378 0.000 0.628 284 A CB -1.483 16.831 19.000 -1.143 0.000 0.814 284 A HN 0.900 nan 8.150 nan 0.000 0.444 285 C N -0.573 118.726 119.300 -0.002 0.000 2.413 285 C HA -0.152 4.315 4.460 0.012 0.000 0.276 285 C C 2.575 177.651 174.990 0.144 0.000 1.236 285 C CA 1.941 61.032 59.018 0.122 0.000 1.735 285 C CB -1.065 26.748 27.740 0.121 0.000 2.031 285 C HN 0.679 nan 8.230 nan 0.000 0.474 286 E N 0.618 120.889 120.200 0.119 0.000 2.077 286 E HA -0.192 4.165 4.350 0.012 0.000 0.193 286 E C 2.055 178.712 176.600 0.094 0.000 0.989 286 E CA 1.925 58.401 56.400 0.127 0.000 0.800 286 E CB -0.382 29.416 29.700 0.164 0.000 0.746 286 E HN 0.809 nan 8.360 nan 0.000 0.452 287 E N -0.142 120.139 120.200 0.134 0.000 2.107 287 E HA -0.089 4.268 4.350 0.012 0.000 0.191 287 E C 1.940 178.572 176.600 0.054 0.000 0.982 287 E CA 0.934 57.400 56.400 0.110 0.000 0.809 287 E CB -0.306 29.518 29.700 0.206 0.000 0.756 287 E HN 0.328 nan 8.360 nan 0.000 0.459 288 L N 0.097 121.428 121.223 0.180 0.000 2.046 288 L HA -0.170 4.177 4.340 0.012 0.000 0.208 288 L C 2.530 179.610 176.870 0.351 0.000 1.077 288 L CA 1.036 56.047 54.840 0.284 0.000 0.747 288 L CB -0.470 41.843 42.059 0.422 0.000 0.896 288 L HN 0.227 nan 8.230 nan 0.000 0.432 289 L N -0.588 120.735 121.223 0.167 0.000 2.131 289 L HA -0.227 4.120 4.340 0.012 0.000 0.210 289 L C 2.868 179.481 176.870 -0.429 0.000 1.092 289 L CA 1.140 55.801 54.840 -0.299 0.000 0.759 289 L CB -0.454 41.226 42.059 -0.631 0.000 0.903 289 L HN 0.275 nan 8.230 nan 0.000 0.435 290 R N 0.275 120.565 120.500 -0.349 0.000 2.057 290 R HA -0.195 4.152 4.340 0.012 0.000 0.229 290 R C 2.477 178.603 176.300 -0.291 0.000 1.136 290 R CA 1.508 57.439 56.100 -0.281 0.000 0.952 290 R CB -0.100 30.135 30.300 -0.108 0.000 0.848 290 R HN 0.076 nan 8.270 nan 0.000 0.430 291 R N -0.167 120.101 120.500 -0.387 0.000 2.115 291 R HA -0.063 4.284 4.340 0.012 0.000 0.230 291 R C 0.462 176.229 176.300 -0.888 0.000 1.111 291 R CA 1.473 57.144 56.100 -0.716 0.000 0.976 291 R CB -0.102 29.552 30.300 -1.078 0.000 0.870 291 R HN 0.234 nan 8.270 nan 0.000 0.445 292 F N 0.140 119.969 119.950 -0.202 0.000 2.855 292 F HA 0.441 4.975 4.527 0.011 0.000 0.317 292 F C 0.340 176.017 175.800 -0.205 0.000 1.169 292 F CA -0.642 57.170 58.000 -0.315 0.000 1.299 292 F CB -0.108 38.717 39.000 -0.292 0.000 0.962 292 F HN -0.139 nan 8.300 nan 0.000 0.506 293 S N 1.665 117.277 115.700 -0.146 0.000 2.566 293 S HA 0.275 4.752 4.470 0.012 0.000 0.280 293 S C 0.901 175.352 174.600 -0.248 0.000 1.343 293 S CA 0.129 58.200 58.200 -0.215 0.000 1.036 293 S CB 0.509 63.546 63.200 -0.273 0.000 0.866 293 S HN 0.574 nan 8.310 nan 0.000 0.526 294 L N 1.786 122.884 121.223 -0.208 0.000 3.888 294 L HA 0.539 4.886 4.340 0.012 0.000 0.369 294 L C -0.951 175.802 176.870 -0.194 0.000 1.200 294 L CA -0.514 54.221 54.840 -0.174 0.000 1.268 294 L CB 0.123 42.246 42.059 0.105 0.000 1.573 294 L HN 0.355 nan 8.230 nan 0.000 0.632 295 V N 2.166 121.959 119.914 -0.203 0.000 2.539 295 V HA 0.807 4.934 4.120 0.012 0.000 0.292 295 V C 0.431 176.394 176.094 -0.219 0.000 1.045 295 V CA 0.179 62.382 62.300 -0.162 0.000 0.945 295 V CB 1.380 33.148 31.823 -0.091 0.000 0.993 295 V HN 0.350 nan 8.190 nan 0.000 0.464 296 A N 3.537 126.251 122.820 -0.176 0.000 2.745 296 A HA 0.663 4.990 4.320 0.012 0.000 0.301 296 A C -0.518 177.090 177.584 0.040 0.000 1.188 296 A CA -0.653 51.320 52.037 -0.106 0.000 0.746 296 A CB 0.398 19.258 19.000 -0.233 0.000 1.207 296 A HN 0.856 nan 8.150 nan 0.000 0.432 297 D N 1.426 121.906 120.400 0.133 0.000 2.589 297 D HA 0.846 5.493 4.640 0.012 0.000 0.268 297 D C 0.518 176.955 176.300 0.228 0.000 1.182 297 D CA 0.074 54.206 54.000 0.220 0.000 1.087 297 D CB 1.133 42.132 40.800 0.331 0.000 1.186 297 D HN 0.722 nan 8.370 nan 0.000 0.620 298 G N -1.928 106.999 108.800 0.211 0.000 2.650 298 G HA2 0.583 4.550 3.960 0.012 0.000 0.310 298 G HA3 0.583 4.550 3.960 0.012 0.000 0.310 298 G C -1.158 173.805 174.900 0.106 0.000 1.270 298 G CA -0.770 44.403 45.100 0.122 0.000 0.810 298 G HN 0.452 nan 8.290 nan 0.000 0.493 299 R N -1.305 119.249 120.500 0.090 0.000 2.795 299 R HA 0.625 4.972 4.340 0.012 0.000 0.268 299 R C -1.511 174.895 176.300 0.176 0.000 1.041 299 R CA -0.726 55.456 56.100 0.137 0.000 0.927 299 R CB 1.677 32.088 30.300 0.185 0.000 1.235 299 R HN 0.635 nan 8.270 nan 0.000 0.463 300 I N 1.274 121.950 120.570 0.176 0.000 2.569 300 I HA 0.295 4.472 4.170 0.012 0.000 0.296 300 I C -0.698 175.506 176.117 0.144 0.000 1.028 300 I CA -1.061 60.340 61.300 0.168 0.000 1.082 300 I CB 1.382 39.451 38.000 0.115 0.000 1.264 300 I HN 0.233 nan 8.210 nan 0.000 0.429 301 L N 6.431 127.735 121.223 0.135 0.000 2.410 301 L HA 0.121 4.468 4.340 0.012 0.000 0.273 301 L C 1.586 178.457 176.870 0.000 0.000 1.144 301 L CA 0.476 55.325 54.840 0.015 0.000 0.863 301 L CB 0.987 43.080 42.059 0.057 0.000 1.140 301 L HN 0.815 nan 8.230 nan 0.000 0.463 302 T N -1.405 113.113 114.554 -0.060 0.000 3.067 302 T HA 0.054 4.411 4.350 0.012 0.000 0.261 302 T C 0.717 175.395 174.700 -0.037 0.000 1.110 302 T CA 0.494 62.568 62.100 -0.043 0.000 1.113 302 T CB 0.124 68.944 68.868 -0.081 0.000 0.917 302 T HN 0.637 nan 8.240 nan 0.000 0.499 303 S N -0.385 115.295 115.700 -0.033 0.000 2.615 303 S HA 0.433 4.910 4.470 0.012 0.000 0.268 303 S C -2.057 172.555 174.600 0.019 0.000 1.146 303 S CA -1.181 57.016 58.200 -0.005 0.000 0.818 303 S CB 0.895 64.091 63.200 -0.007 0.000 1.111 303 S HN 0.049 nan 8.310 nan 0.000 0.465 304 D N 1.108 121.525 120.400 0.028 0.000 2.488 304 D HA 0.436 5.083 4.640 0.012 0.000 0.238 304 D C -0.872 175.493 176.300 0.108 0.000 1.138 304 D CA 1.169 55.195 54.000 0.044 0.000 0.873 304 D CB 0.012 40.826 40.800 0.024 0.000 1.183 304 D HN 0.525 nan 8.370 nan 0.000 0.458 305 Y N 0.697 120.932 120.300 -0.108 0.000 2.376 305 Y HA 0.166 4.723 4.550 0.011 0.000 0.321 305 Y C -1.177 174.649 175.900 -0.124 0.000 1.189 305 Y CA -0.969 57.012 58.100 -0.198 0.000 1.069 305 Y CB 1.173 39.368 38.460 -0.442 0.000 1.292 305 Y HN 0.330 nan 8.280 nan 0.000 0.430 306 E N 5.959 125.951 120.200 -0.347 0.000 2.167 306 E HA 0.360 4.717 4.350 0.012 0.000 0.284 306 E C -1.854 174.326 176.600 -0.699 0.000 1.016 306 E CA -0.494 55.679 56.400 -0.379 0.000 0.817 306 E CB 0.668 30.258 29.700 -0.183 0.000 1.080 306 E HN 0.447 nan 8.360 nan 0.000 0.397 307 F N 5.293 124.827 119.950 -0.694 0.000 2.499 307 F HA 0.243 4.776 4.527 0.011 0.000 0.333 307 F C -0.409 175.254 175.800 -0.228 0.000 1.138 307 F CA -0.584 57.064 58.000 -0.587 0.000 0.945 307 F CB 0.583 39.333 39.000 -0.417 0.000 1.181 307 F HN 0.627 nan 8.300 nan 0.000 0.435 308 H N 4.266 123.015 119.070 -0.533 0.000 2.692 308 H HA -0.186 4.376 4.556 0.011 0.000 0.316 308 H C 1.384 176.567 175.328 -0.243 0.000 1.176 308 H CA 1.216 57.003 56.048 -0.435 0.000 1.142 308 H CB -1.087 28.312 29.762 -0.605 0.000 1.475 308 H HN 1.233 nan 8.280 nan 0.000 0.423 309 G N -1.335 107.386 108.800 -0.130 0.000 2.179 309 G HA2 -0.302 3.665 3.960 0.012 0.000 0.260 309 G HA3 -0.302 3.665 3.960 0.012 0.000 0.260 309 G C 0.206 175.081 174.900 -0.042 0.000 0.977 309 G CA 0.248 45.309 45.100 -0.064 0.000 0.641 309 G HN 0.506 nan 8.290 nan 0.000 0.533 310 V N 0.691 120.556 119.914 -0.082 0.000 2.448 310 V HA 0.597 4.724 4.120 0.012 0.000 0.295 310 V C 0.287 176.313 176.094 -0.114 0.000 1.025 310 V CA -0.835 61.412 62.300 -0.088 0.000 0.859 310 V CB 1.813 33.524 31.823 -0.187 0.000 0.988 310 V HN 0.325 nan 8.190 nan 0.000 0.431 311 Q N 4.457 124.250 119.800 -0.013 0.000 2.324 311 Q HA 0.407 4.754 4.340 0.012 0.000 0.257 311 Q C -1.030 175.058 176.000 0.147 0.000 1.080 311 Q CA 0.447 56.279 55.803 0.049 0.000 0.907 311 Q CB 0.370 29.176 28.738 0.114 0.000 1.274 311 Q HN 0.675 nan 8.270 nan 0.000 0.434 312 L N 3.465 124.712 121.223 0.041 0.000 2.322 312 L HA 0.547 4.894 4.340 0.012 0.000 0.279 312 L C 0.082 177.040 176.870 0.147 0.000 1.036 312 L CA -0.836 54.093 54.840 0.147 0.000 0.807 312 L CB 1.526 43.560 42.059 -0.042 0.000 1.226 312 L HN 0.478 nan 8.230 nan 0.000 0.433 313 K N 2.675 123.171 120.400 0.160 0.000 2.164 313 K HA 0.260 4.587 4.320 0.012 0.000 0.258 313 K C -0.372 176.254 176.600 0.043 0.000 0.951 313 K CA -0.833 55.413 56.287 -0.067 0.000 0.844 313 K CB 1.587 33.776 32.500 -0.519 0.000 1.099 313 K HN 0.432 nan 8.250 nan 0.000 0.435 314 K N 2.109 122.517 120.400 0.013 0.000 2.543 314 K HA -0.132 4.195 4.320 0.012 0.000 0.279 314 K C 0.586 177.222 176.600 0.060 0.000 1.001 314 K CA 1.764 58.070 56.287 0.031 0.000 1.088 314 K CB -0.167 32.339 32.500 0.011 0.000 0.863 314 K HN 0.863 nan 8.250 nan 0.000 0.488 315 G N 3.026 111.879 108.800 0.088 0.000 2.225 315 G HA2 -0.237 3.730 3.960 0.012 0.000 0.254 315 G HA3 -0.237 3.730 3.960 0.012 0.000 0.254 315 G C -0.316 174.697 174.900 0.188 0.000 0.988 315 G CA 0.261 45.430 45.100 0.114 0.000 0.625 315 G HN 0.760 nan 8.290 nan 0.000 0.527 316 D N 1.533 122.093 120.400 0.267 0.000 2.472 316 D HA 0.359 5.006 4.640 0.012 0.000 0.237 316 D C 0.951 177.487 176.300 0.392 0.000 1.141 316 D CA 0.549 54.812 54.000 0.438 0.000 0.875 316 D CB 0.485 41.724 40.800 0.732 0.000 1.192 316 D HN 0.529 nan 8.370 nan 0.000 0.450 317 Q N 0.823 120.837 119.800 0.357 0.000 2.259 317 Q HA 0.564 4.911 4.340 0.012 0.000 0.246 317 Q C -0.266 175.963 176.000 0.382 0.000 0.920 317 Q CA -0.499 55.473 55.803 0.282 0.000 0.895 317 Q CB 2.197 31.030 28.738 0.157 0.000 1.220 317 Q HN 0.472 nan 8.270 nan 0.000 0.439 318 I N 2.618 123.374 120.570 0.310 0.000 2.478 318 I HA 0.249 4.426 4.170 0.012 0.000 0.287 318 I C -1.575 174.635 176.117 0.156 0.000 1.042 318 I CA -1.067 60.429 61.300 0.326 0.000 1.067 318 I CB 1.163 39.339 38.000 0.293 0.000 1.233 318 I HN 0.498 nan 8.210 nan 0.000 0.431 319 L N 8.335 129.665 121.223 0.179 0.000 2.331 319 L HA 0.429 4.776 4.340 0.012 0.000 0.278 319 L C -1.181 175.739 176.870 0.084 0.000 1.106 319 L CA 0.284 55.188 54.840 0.108 0.000 0.824 319 L CB 0.828 42.976 42.059 0.148 0.000 1.142 319 L HN 0.557 nan 8.230 nan 0.000 0.443 320 L N 7.409 128.654 121.223 0.037 0.000 2.457 320 L HA 0.405 4.752 4.340 0.012 0.000 0.252 320 L C -2.281 174.674 176.870 0.141 0.000 1.132 320 L CA -1.619 53.196 54.840 -0.041 0.000 0.938 320 L CB 1.083 42.846 42.059 -0.493 0.000 1.246 320 L HN 0.486 nan 8.230 nan 0.000 0.476 321 P HA 0.158 nan 4.420 nan 0.000 0.274 321 P C 0.212 177.529 177.300 0.027 0.000 1.291 321 P CA -0.220 62.914 63.100 0.056 0.000 0.815 321 P CB 1.137 32.867 31.700 0.051 0.000 0.897 322 Q N 2.681 122.507 119.800 0.043 0.000 2.173 322 Q HA -0.235 4.112 4.340 0.012 0.000 0.208 322 Q C 1.893 177.834 176.000 -0.097 0.000 0.989 322 Q CA 1.853 57.653 55.803 -0.006 0.000 0.872 322 Q CB -0.654 28.045 28.738 -0.066 0.000 0.909 322 Q HN 0.514 nan 8.270 nan 0.000 0.420 323 M N -0.331 119.149 119.600 -0.200 0.000 2.144 323 M HA -0.221 4.266 4.480 0.012 0.000 0.260 323 M C 1.444 177.635 176.300 -0.183 0.000 1.067 323 M CA 1.601 56.742 55.300 -0.265 0.000 1.095 323 M CB -0.022 32.295 32.600 -0.472 0.000 1.365 323 M HN 0.294 nan 8.290 nan 0.000 0.406 324 L N -0.572 120.578 121.223 -0.122 0.000 2.240 324 L HA -0.111 4.236 4.340 0.012 0.000 0.211 324 L C 2.386 179.219 176.870 -0.061 0.000 1.106 324 L CA 0.579 55.378 54.840 -0.069 0.000 0.793 324 L CB -0.483 41.564 42.059 -0.020 0.000 0.927 324 L HN 0.332 nan 8.230 nan 0.000 0.446 325 S N 0.419 116.090 115.700 -0.049 0.000 2.359 325 S HA -0.159 4.318 4.470 0.012 0.000 0.224 325 S C 1.953 176.526 174.600 -0.045 0.000 1.035 325 S CA 1.512 59.687 58.200 -0.043 0.000 1.018 325 S CB -0.576 62.605 63.200 -0.032 0.000 0.876 325 S HN 0.600 nan 8.310 nan 0.000 0.448 326 G N 0.554 109.330 108.800 -0.040 0.000 2.650 326 G HA2 0.067 4.034 3.960 0.012 0.000 0.214 326 G HA3 0.067 4.034 3.960 0.012 0.000 0.214 326 G C 1.117 175.973 174.900 -0.074 0.000 1.136 326 G CA 0.128 45.208 45.100 -0.033 0.000 0.789 326 G HN 0.438 nan 8.290 nan 0.000 0.536 327 L N 0.078 121.248 121.223 -0.089 0.000 2.529 327 L HA 0.177 4.524 4.340 0.012 0.000 0.223 327 L C 0.551 177.379 176.870 -0.070 0.000 1.113 327 L CA -0.276 54.506 54.840 -0.096 0.000 0.861 327 L CB 0.134 42.131 42.059 -0.104 0.000 1.012 327 L HN 0.014 nan 8.230 nan 0.000 0.461 328 D N 1.645 122.008 120.400 -0.062 0.000 2.382 328 D HA -0.077 4.570 4.640 0.012 0.000 0.259 328 D C 1.380 177.650 176.300 -0.051 0.000 1.224 328 D CA 0.085 54.050 54.000 -0.057 0.000 0.894 328 D CB 1.024 41.789 40.800 -0.059 0.000 1.127 328 D HN 0.217 nan 8.370 nan 0.000 0.487 329 E N 4.696 124.868 120.200 -0.048 0.000 2.265 329 E HA -0.222 4.135 4.350 0.012 0.000 0.196 329 E C 1.115 177.693 176.600 -0.037 0.000 0.996 329 E CA 0.729 57.105 56.400 -0.040 0.000 0.832 329 E CB -0.232 29.446 29.700 -0.037 0.000 0.756 329 E HN 0.548 nan 8.360 nan 0.000 0.491 330 R N 0.493 120.968 120.500 -0.042 0.000 2.237 330 R HA 0.006 4.353 4.340 0.012 0.000 0.219 330 R C 1.986 178.265 176.300 -0.037 0.000 1.080 330 R CA 1.195 57.272 56.100 -0.040 0.000 0.995 330 R CB 0.007 30.279 30.300 -0.047 0.000 0.875 330 R HN 0.333 nan 8.270 nan 0.000 0.462 331 E N -0.231 119.946 120.200 -0.038 0.000 2.206 331 E HA 0.105 4.462 4.350 0.012 0.000 0.195 331 E C -0.054 176.531 176.600 -0.025 0.000 0.935 331 E CA 0.292 56.672 56.400 -0.034 0.000 0.875 331 E CB 0.502 30.178 29.700 -0.040 0.000 0.841 331 E HN 0.239 nan 8.360 nan 0.000 0.477 332 N N 0.611 119.295 118.700 -0.027 0.000 2.430 332 N HA 0.311 5.058 4.740 0.012 0.000 0.290 332 N C -1.083 174.415 175.510 -0.020 0.000 1.063 332 N CA -0.182 52.857 53.050 -0.019 0.000 0.883 332 N CB 2.160 40.635 38.487 -0.021 0.000 1.465 332 N HN -0.029 nan 8.380 nan 0.000 0.493 333 A N 1.595 124.408 122.820 -0.012 0.000 2.498 333 A HA 0.459 4.786 4.320 0.012 0.000 0.239 333 A C 1.029 178.609 177.584 -0.008 0.000 1.068 333 A CA 0.471 52.500 52.037 -0.014 0.000 0.766 333 A CB -0.182 18.811 19.000 -0.012 0.000 1.003 333 A HN 1.177 nan 8.150 nan 0.000 0.497 334 A N 3.103 125.911 122.820 -0.019 0.000 2.466 334 A HA -0.091 4.236 4.320 0.012 0.000 0.295 334 A C -0.622 176.965 177.584 0.005 0.000 1.465 334 A CA 0.632 52.660 52.037 -0.015 0.000 0.744 334 A CB -1.526 17.446 19.000 -0.047 0.000 1.098 334 A HN 0.793 nan 8.150 nan 0.000 0.402 335 P HA -0.180 nan 4.420 nan 0.000 0.220 335 P C 1.299 178.541 177.300 -0.097 0.000 1.148 335 P CA 1.229 64.294 63.100 -0.059 0.000 0.803 335 P CB -0.067 31.594 31.700 -0.066 0.000 0.782 336 M N -1.790 117.769 119.600 -0.068 0.000 2.562 336 M HA 0.002 4.489 4.480 0.012 0.000 0.257 336 M C 1.283 177.532 176.300 -0.086 0.000 1.099 336 M CA 0.388 55.628 55.300 -0.099 0.000 1.099 336 M CB -1.757 30.816 32.600 -0.047 0.000 1.427 336 M HN 0.105 nan 8.290 nan 0.000 0.489 337 H N 1.119 120.111 119.070 -0.130 0.000 2.722 337 H HA 0.255 4.818 4.556 0.011 0.000 0.328 337 H C -1.019 174.200 175.328 -0.182 0.000 1.067 337 H CA -0.204 55.780 56.048 -0.106 0.000 1.447 337 H CB 1.281 31.011 29.762 -0.054 0.000 1.469 337 H HN -0.167 nan 8.280 nan 0.000 0.544 338 V N 6.408 125.965 119.914 -0.595 0.000 2.385 338 V HA 0.049 4.176 4.120 0.012 0.000 0.269 338 V C 0.233 175.949 176.094 -0.631 0.000 1.043 338 V CA -0.164 61.741 62.300 -0.658 0.000 0.906 338 V CB 1.086 32.317 31.823 -0.986 0.000 0.995 338 V HN 0.729 nan 8.190 nan 0.000 0.467 339 D N 4.227 124.397 120.400 -0.383 0.000 2.542 339 D HA 0.307 4.954 4.640 0.012 0.000 0.252 339 D C 0.322 176.619 176.300 -0.005 0.000 1.222 339 D CA -0.507 53.367 54.000 -0.210 0.000 0.895 339 D CB 1.367 42.149 40.800 -0.031 0.000 1.207 339 D HN 0.261 nan 8.370 nan 0.000 0.558 340 F N 1.321 121.318 119.950 0.078 0.000 2.641 340 F HA 0.004 4.537 4.527 0.010 0.000 0.298 340 F C 2.125 177.962 175.800 0.062 0.000 1.146 340 F CA 0.356 58.403 58.000 0.078 0.000 1.464 340 F CB -0.191 38.878 39.000 0.114 0.000 1.101 340 F HN 0.226 nan 8.300 nan 0.000 0.585 341 S N -0.972 114.853 115.700 0.208 0.000 2.568 341 S HA 0.155 4.632 4.470 0.012 0.000 0.232 341 S C 0.638 175.300 174.600 0.103 0.000 0.975 341 S CA -0.490 57.795 58.200 0.141 0.000 0.949 341 S CB -0.039 63.229 63.200 0.113 0.000 0.829 341 S HN 0.122 nan 8.310 nan 0.000 0.479 342 R N 1.810 122.370 120.500 0.101 0.000 2.523 342 R HA -0.064 4.283 4.340 0.012 0.000 0.281 342 R C 1.391 177.732 176.300 0.069 0.000 0.969 342 R CA 0.200 56.346 56.100 0.076 0.000 1.093 342 R CB 0.181 30.521 30.300 0.067 0.000 0.917 342 R HN 0.399 nan 8.270 nan 0.000 0.408 343 Q N 1.729 121.561 119.800 0.054 0.000 2.167 343 Q HA -0.082 4.265 4.340 0.012 0.000 0.202 343 Q C 0.050 176.075 176.000 0.041 0.000 0.970 343 Q CA 1.423 57.253 55.803 0.045 0.000 0.855 343 Q CB 0.401 29.160 28.738 0.036 0.000 0.911 343 Q HN 0.142 nan 8.270 nan 0.000 0.438 344 K N 0.648 121.070 120.400 0.037 0.000 2.621 344 K HA 0.246 4.573 4.320 0.012 0.000 0.233 344 K C -1.789 174.831 176.600 0.033 0.000 0.972 344 K CA -0.408 55.897 56.287 0.029 0.000 0.988 344 K CB 1.569 34.080 32.500 0.017 0.000 1.187 344 K HN -0.088 nan 8.250 nan 0.000 0.471 345 V N 2.689 122.632 119.914 0.048 0.000 2.372 345 V HA 0.141 4.268 4.120 0.012 0.000 0.261 345 V C 0.542 176.663 176.094 0.045 0.000 1.055 345 V CA -0.346 61.997 62.300 0.072 0.000 0.930 345 V CB 0.917 32.813 31.823 0.123 0.000 1.031 345 V HN 0.604 nan 8.190 nan 0.000 0.479 346 S N 5.551 121.265 115.700 0.023 0.000 2.442 346 S HA 0.728 5.205 4.470 0.012 0.000 0.297 346 S C -0.608 174.003 174.600 0.018 0.000 1.131 346 S CA -0.462 57.720 58.200 -0.030 0.000 1.092 346 S CB 0.332 63.512 63.200 -0.033 0.000 0.998 346 S HN 1.090 nan 8.310 nan 0.000 0.478 347 H N 0.040 119.085 119.070 -0.041 0.000 3.003 347 H HA 0.540 5.103 4.556 0.012 0.000 0.327 347 H C -0.553 174.741 175.328 -0.056 0.000 1.353 347 H CA -0.440 55.566 56.048 -0.070 0.000 1.142 347 H CB 0.798 30.502 29.762 -0.097 0.000 1.864 347 H HN 0.345 nan 8.280 nan 0.000 0.529 348 T N -1.764 112.867 114.554 0.128 0.000 3.448 348 T HA 0.188 4.545 4.350 0.012 0.000 0.271 348 T C 0.351 175.099 174.700 0.079 0.000 1.002 348 T CA 0.017 62.175 62.100 0.098 0.000 0.995 348 T CB -0.389 68.496 68.868 0.028 0.000 1.153 348 T HN 0.634 nan 8.240 nan 0.000 0.510 349 T N 1.181 115.817 114.554 0.136 0.000 2.833 349 T HA 0.062 4.419 4.350 0.012 0.000 0.269 349 T C 0.443 174.905 174.700 -0.396 0.000 1.054 349 T CA 1.167 63.082 62.100 -0.308 0.000 1.135 349 T CB -0.358 68.063 68.868 -0.746 0.000 0.869 349 T HN 0.525 nan 8.240 nan 0.000 0.466 350 F N 1.201 121.164 119.950 0.020 0.000 2.645 350 F HA 0.469 5.002 4.527 0.010 0.000 0.300 350 F C 1.580 177.351 175.800 -0.049 0.000 1.115 350 F CA -0.255 57.725 58.000 -0.034 0.000 1.355 350 F CB -0.481 38.496 39.000 -0.038 0.000 1.026 350 F HN 0.274 nan 8.300 nan 0.000 0.536 351 G N 0.076 108.901 108.800 0.043 0.000 2.660 351 G HA2 -0.081 3.886 3.960 0.012 0.000 0.247 351 G HA3 -0.081 3.886 3.960 0.012 0.000 0.247 351 G C -1.464 173.444 174.900 0.012 0.000 1.328 351 G CA -0.630 44.416 45.100 -0.090 0.000 0.884 351 G HN 0.540 nan 8.290 nan 0.000 0.531 352 H N -0.991 117.946 119.070 -0.220 0.000 3.079 352 H HA 0.687 5.249 4.556 0.010 0.000 0.356 352 H C 0.554 175.886 175.328 0.008 0.000 1.221 352 H CA 1.887 57.902 56.048 -0.055 0.000 1.185 352 H CB 1.304 31.084 29.762 0.031 0.000 1.882 352 H HN 2.667 nan 8.280 nan 0.000 0.543 353 G N 1.177 109.695 108.800 -0.470 0.000 2.527 353 G HA2 -0.248 3.719 3.960 0.012 0.000 0.227 353 G HA3 -0.248 3.719 3.960 0.012 0.000 0.227 353 G C 1.146 175.985 174.900 -0.102 0.000 1.291 353 G CA 0.593 45.571 45.100 -0.203 0.000 0.904 353 G HN 1.409 nan 8.290 nan 0.000 0.577 354 S N -1.074 114.590 115.700 -0.061 0.000 2.423 354 S HA -0.066 4.411 4.470 0.012 0.000 0.231 354 S C 1.471 175.910 174.600 -0.267 0.000 1.014 354 S CA 1.929 60.012 58.200 -0.195 0.000 0.965 354 S CB -0.314 62.692 63.200 -0.322 0.000 0.785 354 S HN 0.755 nan 8.310 nan 0.000 0.495 355 H N 0.538 119.595 119.070 -0.021 0.000 2.526 355 H HA 0.331 4.894 4.556 0.012 0.000 0.274 355 H C 0.478 175.787 175.328 -0.031 0.000 0.999 355 H CA -0.327 55.713 56.048 -0.013 0.000 1.157 355 H CB -0.222 29.550 29.762 0.016 0.000 1.407 355 H HN 0.351 nan 8.280 nan 0.000 0.568 356 L N 1.822 123.058 121.223 0.022 0.000 2.693 356 L HA -0.137 4.210 4.340 0.012 0.000 0.292 356 L C 0.575 177.456 176.870 0.018 0.000 1.243 356 L CA 0.269 55.114 54.840 0.009 0.000 0.903 356 L CB 0.136 42.182 42.059 -0.022 0.000 1.160 356 L HN 0.294 nan 8.230 nan 0.000 0.496 357 C N 6.391 125.718 119.300 0.044 0.000 2.298 357 C HA -0.047 4.420 4.460 0.012 0.000 0.395 357 C C 1.896 176.834 174.990 -0.087 0.000 1.526 357 C CA -0.095 58.936 59.018 0.023 0.000 1.458 357 C CB -1.391 26.412 27.740 0.104 0.000 2.506 357 C HN 0.930 nan 8.230 nan 0.000 0.604 358 L N 5.012 126.212 121.223 -0.038 0.000 2.240 358 L HA 0.109 4.456 4.340 0.012 0.000 0.211 358 L C 2.437 179.254 176.870 -0.088 0.000 1.106 358 L CA 1.374 56.184 54.840 -0.049 0.000 0.793 358 L CB -0.436 41.629 42.059 0.009 0.000 0.927 358 L HN 0.984 nan 8.230 nan 0.000 0.446 359 G N -0.396 108.352 108.800 -0.088 0.000 3.026 359 G HA2 -0.123 3.844 3.960 0.012 0.000 0.208 359 G HA3 -0.123 3.844 3.960 0.012 0.000 0.208 359 G C 1.354 176.093 174.900 -0.268 0.000 1.169 359 G CA 0.078 45.117 45.100 -0.101 0.000 0.788 359 G HN 0.558 nan 8.290 nan 0.000 0.533 360 Q N -0.351 119.111 119.800 -0.565 0.000 2.170 360 Q HA -0.165 4.182 4.340 0.012 0.000 0.203 360 Q C 1.775 177.290 176.000 -0.807 0.000 0.976 360 Q CA 1.304 56.404 55.803 -1.173 0.000 0.858 360 Q CB -0.446 27.335 28.738 -1.596 0.000 0.907 360 Q HN 0.488 nan 8.270 nan 0.000 0.433 361 H N 0.182 119.080 119.070 -0.287 0.000 2.403 361 H HA 0.002 4.565 4.556 0.011 0.000 0.298 361 H C 2.117 177.391 175.328 -0.090 0.000 1.059 361 H CA 1.127 57.079 56.048 -0.160 0.000 1.363 361 H CB -0.025 29.675 29.762 -0.104 0.000 1.410 361 H HN 0.257 nan 8.280 nan 0.000 0.528 362 L N 1.321 122.548 121.223 0.006 0.000 2.056 362 L HA -0.031 4.316 4.340 0.012 0.000 0.207 362 L C 2.549 179.436 176.870 0.029 0.000 1.078 362 L CA 1.709 56.561 54.840 0.020 0.000 0.749 362 L CB -0.769 41.295 42.059 0.010 0.000 0.901 362 L HN 0.155 nan 8.230 nan 0.000 0.433 363 A N -0.325 122.491 122.820 -0.008 0.000 1.883 363 A HA -0.240 4.087 4.320 0.012 0.000 0.217 363 A C 2.447 180.113 177.584 0.137 0.000 1.186 363 A CA 1.929 54.021 52.037 0.092 0.000 0.624 363 A CB -0.610 18.488 19.000 0.164 0.000 0.822 363 A HN 0.501 nan 8.150 nan 0.000 0.444 364 R N -1.439 119.105 120.500 0.075 0.000 2.096 364 R HA -0.122 4.225 4.340 0.012 0.000 0.235 364 R C 2.454 178.840 176.300 0.143 0.000 1.127 364 R CA 1.587 57.762 56.100 0.126 0.000 0.968 364 R CB -0.220 30.133 30.300 0.089 0.000 0.861 364 R HN 0.397 nan 8.270 nan 0.000 0.440 365 R N 1.178 121.752 120.500 0.124 0.000 2.092 365 R HA -0.082 4.265 4.340 0.012 0.000 0.231 365 R C 1.773 178.195 176.300 0.203 0.000 1.119 365 R CA 1.467 57.649 56.100 0.137 0.000 0.970 365 R CB -0.065 30.298 30.300 0.105 0.000 0.864 365 R HN 0.271 nan 8.270 nan 0.000 0.440 366 E N -0.318 120.022 120.200 0.233 0.000 2.085 366 E HA -0.215 4.142 4.350 0.012 0.000 0.194 366 E C 1.932 178.795 176.600 0.439 0.000 0.994 366 E CA 1.674 58.320 56.400 0.410 0.000 0.801 366 E CB -0.192 29.718 29.700 0.351 0.000 0.743 366 E HN 0.343 nan 8.360 nan 0.000 0.453 367 I N 0.699 121.472 120.570 0.338 0.000 2.163 367 I HA -0.259 3.918 4.170 0.012 0.000 0.240 367 I C 2.365 178.616 176.117 0.224 0.000 1.081 367 I CA 1.005 62.498 61.300 0.321 0.000 1.353 367 I CB -0.159 38.056 38.000 0.358 0.000 1.054 367 I HN 0.062 nan 8.210 nan 0.000 0.407 368 I N -0.105 120.578 120.570 0.187 0.000 2.179 368 I HA -0.266 3.911 4.170 0.012 0.000 0.242 368 I C 2.505 178.695 176.117 0.123 0.000 1.088 368 I CA 1.219 62.596 61.300 0.130 0.000 1.357 368 I CB -0.319 37.746 38.000 0.108 0.000 1.051 368 I HN 0.008 nan 8.210 nan 0.000 0.409 369 V N 0.402 120.411 119.914 0.159 0.000 2.332 369 V HA -0.313 3.814 4.120 0.012 0.000 0.248 369 V C 2.479 178.652 176.094 0.131 0.000 1.055 369 V CA 2.494 64.888 62.300 0.156 0.000 1.038 369 V CB -0.989 30.966 31.823 0.220 0.000 0.651 369 V HN 0.486 nan 8.190 nan 0.000 0.450 370 T N 0.554 115.192 114.554 0.140 0.000 2.643 370 T HA -0.152 4.205 4.350 0.012 0.000 0.264 370 T C 1.882 176.594 174.700 0.020 0.000 1.045 370 T CA 1.770 63.896 62.100 0.043 0.000 1.155 370 T CB -0.347 68.545 68.868 0.040 0.000 0.863 370 T HN 0.309 nan 8.240 nan 0.000 0.420 371 L N 0.512 121.753 121.223 0.031 0.000 2.042 371 L HA -0.141 4.206 4.340 0.012 0.000 0.210 371 L C 2.719 179.622 176.870 0.055 0.000 1.076 371 L CA 1.485 56.336 54.840 0.018 0.000 0.749 371 L CB -0.576 41.491 42.059 0.013 0.000 0.893 371 L HN 0.248 nan 8.230 nan 0.000 0.432 372 K N -0.280 120.153 120.400 0.055 0.000 2.026 372 K HA -0.151 4.176 4.320 0.012 0.000 0.208 372 K C 2.094 178.721 176.600 0.044 0.000 1.048 372 K CA 1.119 57.435 56.287 0.048 0.000 0.929 372 K CB -0.086 32.442 32.500 0.047 0.000 0.713 372 K HN 0.256 nan 8.250 nan 0.000 0.439 373 E N 0.226 120.454 120.200 0.047 0.000 2.072 373 E HA -0.184 4.173 4.350 0.012 0.000 0.191 373 E C 1.698 178.287 176.600 -0.019 0.000 0.985 373 E CA 0.701 57.110 56.400 0.016 0.000 0.801 373 E CB -0.238 29.480 29.700 0.030 0.000 0.750 373 E HN 0.455 nan 8.360 nan 0.000 0.452 374 W N 1.483 122.664 121.300 -0.198 0.000 2.355 374 W HA -0.112 4.554 4.660 0.011 0.000 0.309 374 W C 1.884 178.276 176.519 -0.210 0.000 1.206 374 W CA 0.998 58.166 57.345 -0.296 0.000 1.284 374 W CB -0.335 28.867 29.460 -0.430 0.000 1.145 374 W HN 0.031 nan 8.180 nan 0.000 0.502 375 L N 0.677 122.009 121.223 0.181 0.000 2.275 375 L HA -0.206 4.141 4.340 0.012 0.000 0.215 375 L C 2.573 179.467 176.870 0.040 0.000 1.119 375 L CA 1.815 56.752 54.840 0.162 0.000 0.790 375 L CB -0.959 41.191 42.059 0.151 0.000 0.919 375 L HN -0.003 nan 8.230 nan 0.000 0.443 376 T N -3.733 110.814 114.554 -0.012 0.000 3.014 376 T HA -0.039 4.318 4.350 0.012 0.000 0.263 376 T C 1.971 176.614 174.700 -0.096 0.000 1.078 376 T CA 0.311 62.389 62.100 -0.037 0.000 1.135 376 T CB 0.025 68.880 68.868 -0.022 0.000 0.895 376 T HN 0.261 nan 8.240 nan 0.000 0.480 377 R N 0.356 120.743 120.500 -0.188 0.000 2.146 377 R HA 0.426 4.773 4.340 0.012 0.000 0.206 377 R C 0.535 176.613 176.300 -0.371 0.000 1.049 377 R CA 0.575 56.512 56.100 -0.272 0.000 1.029 377 R CB 0.298 30.394 30.300 -0.341 0.000 0.949 377 R HN 0.391 nan 8.270 nan 0.000 0.471 378 I N 2.105 122.368 120.570 -0.512 0.000 2.925 378 I HA 0.179 4.356 4.170 0.012 0.000 0.296 378 I C -1.977 174.083 176.117 -0.095 0.000 1.413 378 I CA -1.480 59.482 61.300 -0.563 0.000 0.932 378 I CB 1.867 39.045 38.000 -1.370 0.000 1.873 378 I HN -0.134 nan 8.210 nan 0.000 0.619 379 P HA -0.059 nan 4.420 nan 0.000 0.220 379 P C -0.141 177.282 177.300 0.205 0.000 1.148 379 P CA 1.271 64.459 63.100 0.147 0.000 0.803 379 P CB 0.202 31.937 31.700 0.058 0.000 0.782 380 D N 0.395 120.913 120.400 0.198 0.000 2.440 380 D HA 0.430 5.077 4.640 0.012 0.000 0.239 380 D C -0.219 176.275 176.300 0.322 0.000 1.084 380 D CA -0.246 53.836 54.000 0.138 0.000 0.843 380 D CB 0.473 41.331 40.800 0.097 0.000 1.097 380 D HN 0.069 nan 8.370 nan 0.000 0.531 381 F N -0.835 119.198 119.950 0.137 0.000 2.662 381 F HA 0.824 5.357 4.527 0.011 0.000 0.312 381 F C -0.650 175.233 175.800 0.138 0.000 1.113 381 F CA -0.983 57.156 58.000 0.232 0.000 0.951 381 F CB 1.166 40.356 39.000 0.317 0.000 1.344 381 F HN 0.019 nan 8.300 nan 0.000 0.462 382 S N 0.967 116.842 115.700 0.292 0.000 2.651 382 S HA 0.612 5.089 4.470 0.012 0.000 0.279 382 S C -1.107 173.603 174.600 0.184 0.000 1.148 382 S CA -0.827 57.443 58.200 0.116 0.000 0.837 382 S CB 1.811 65.050 63.200 0.065 0.000 1.138 382 S HN 0.605 nan 8.310 nan 0.000 0.478 383 I N 2.199 122.823 120.570 0.090 0.000 2.618 383 I HA 0.136 4.313 4.170 0.012 0.000 0.284 383 I C 1.113 177.275 176.117 0.074 0.000 1.146 383 I CA -0.196 61.153 61.300 0.082 0.000 1.425 383 I CB -0.472 37.550 38.000 0.036 0.000 1.383 383 I HN 0.862 nan 8.210 nan 0.000 0.562 384 A N 9.474 132.341 122.820 0.078 0.000 2.598 384 A HA 0.114 4.441 4.320 0.012 0.000 0.239 384 A C -1.981 175.620 177.584 0.030 0.000 1.032 384 A CA -0.571 51.495 52.037 0.049 0.000 0.760 384 A CB -1.028 17.995 19.000 0.038 0.000 0.946 384 A HN 0.526 nan 8.150 nan 0.000 0.512 385 P HA 0.168 nan 4.420 nan 0.000 0.260 385 P C 1.184 178.490 177.300 0.009 0.000 1.172 385 P CA 2.020 65.126 63.100 0.011 0.000 0.760 385 P CB 0.376 32.080 31.700 0.005 0.000 0.773 386 G N 2.299 111.104 108.800 0.009 0.000 2.241 386 G HA2 -0.224 3.743 3.960 0.012 0.000 0.244 386 G HA3 -0.224 3.743 3.960 0.012 0.000 0.244 386 G C 0.457 175.363 174.900 0.009 0.000 0.998 386 G CA 0.015 45.119 45.100 0.007 0.000 0.621 386 G HN 0.861 nan 8.290 nan 0.000 0.519 387 A N 0.410 123.238 122.820 0.014 0.000 2.440 387 A HA 0.627 4.954 4.320 0.012 0.000 0.251 387 A C 0.407 178.000 177.584 0.014 0.000 1.089 387 A CA 0.428 52.475 52.037 0.017 0.000 0.779 387 A CB 0.275 19.291 19.000 0.026 0.000 1.022 387 A HN 0.488 nan 8.150 nan 0.000 0.492 388 Q N 2.191 121.998 119.800 0.012 0.000 2.357 388 Q HA 0.326 4.673 4.340 0.012 0.000 0.266 388 Q C -0.783 175.221 176.000 0.008 0.000 1.021 388 Q CA -0.762 55.044 55.803 0.005 0.000 0.784 388 Q CB 1.669 30.408 28.738 0.001 0.000 1.243 388 Q HN 0.625 nan 8.270 nan 0.000 0.465 389 I N 2.867 123.440 120.570 0.005 0.000 2.618 389 I HA 0.013 4.190 4.170 0.012 0.000 0.284 389 I C 0.401 176.520 176.117 0.003 0.000 1.146 389 I CA 0.289 61.603 61.300 0.023 0.000 1.425 389 I CB 0.166 38.193 38.000 0.045 0.000 1.383 389 I HN 0.436 nan 8.210 nan 0.000 0.562 390 Q N 6.081 125.919 119.800 0.063 0.000 2.316 390 Q HA 0.450 4.797 4.340 0.012 0.000 0.264 390 Q C -0.533 175.606 176.000 0.233 0.000 0.987 390 Q CA -0.453 55.398 55.803 0.079 0.000 0.852 390 Q CB 2.079 30.856 28.738 0.065 0.000 1.287 390 Q HN 0.575 nan 8.270 nan 0.000 0.448 391 H N 0.708 119.834 119.070 0.093 0.000 2.525 391 H HA 0.476 5.039 4.556 0.012 0.000 0.340 391 H C -0.026 175.377 175.328 0.125 0.000 1.168 391 H CA -0.833 55.297 56.048 0.136 0.000 1.247 391 H CB 1.889 31.799 29.762 0.246 0.000 1.568 391 H HN 0.409 nan 8.280 nan 0.000 0.536 392 K N 0.458 121.003 120.400 0.240 0.000 2.375 392 K HA 0.541 4.868 4.320 0.012 0.000 0.249 392 K C -1.151 175.587 176.600 0.230 0.000 0.942 392 K CA -0.898 55.502 56.287 0.189 0.000 0.806 392 K CB 2.492 35.063 32.500 0.118 0.000 1.227 392 K HN 0.352 nan 8.250 nan 0.000 0.430 393 S N 0.382 116.225 115.700 0.237 0.000 2.482 393 S HA 0.838 5.315 4.470 0.012 0.000 0.303 393 S C -0.499 174.237 174.600 0.227 0.000 1.091 393 S CA 0.158 58.542 58.200 0.307 0.000 1.057 393 S CB 1.272 64.678 63.200 0.343 0.000 1.031 393 S HN 0.986 nan 8.310 nan 0.000 0.485 394 G N 3.090 111.994 108.800 0.174 0.000 2.512 394 G HA2 0.244 4.211 3.960 0.012 0.000 0.186 394 G HA3 0.244 4.211 3.960 0.012 0.000 0.186 394 G C 0.262 175.125 174.900 -0.062 0.000 1.189 394 G CA -0.319 44.768 45.100 -0.022 0.000 0.994 394 G HN 0.589 nan 8.290 nan 0.000 0.506 395 I N 0.222 120.746 120.570 -0.077 0.000 2.333 395 I HA 0.081 4.258 4.170 0.012 0.000 0.246 395 I C 0.352 176.407 176.117 -0.104 0.000 1.106 395 I CA 0.992 62.214 61.300 -0.132 0.000 1.411 395 I CB 0.107 37.934 38.000 -0.289 0.000 1.082 395 I HN -0.028 nan 8.210 nan 0.000 0.420 396 V N 1.106 120.985 119.914 -0.059 0.000 2.350 396 V HA 0.256 4.383 4.120 0.012 0.000 0.285 396 V C 0.076 176.190 176.094 0.032 0.000 1.014 396 V CA -0.568 61.720 62.300 -0.020 0.000 0.831 396 V CB 1.103 32.926 31.823 0.001 0.000 1.000 396 V HN 0.089 nan 8.190 nan 0.000 0.433 397 S N 2.850 118.576 115.700 0.044 0.000 2.603 397 S HA 0.816 5.293 4.470 0.012 0.000 0.268 397 S C 0.623 175.363 174.600 0.233 0.000 1.317 397 S CA 0.349 58.637 58.200 0.147 0.000 1.012 397 S CB 1.557 64.821 63.200 0.107 0.000 0.926 397 S HN 1.144 nan 8.310 nan 0.000 0.539 398 G N -0.238 108.665 108.800 0.173 0.000 2.578 398 G HA2 0.520 4.487 3.960 0.012 0.000 0.302 398 G HA3 0.520 4.487 3.960 0.012 0.000 0.302 398 G C -1.902 172.747 174.900 -0.419 0.000 1.243 398 G CA -0.465 44.493 45.100 -0.236 0.000 0.843 398 G HN 0.642 nan 8.290 nan 0.000 0.486 399 V N 1.514 121.133 119.914 -0.492 0.000 2.444 399 V HA 0.319 4.446 4.120 0.012 0.000 0.294 399 V C 0.815 176.842 176.094 -0.112 0.000 1.022 399 V CA -0.553 61.558 62.300 -0.316 0.000 0.850 399 V CB 1.529 33.080 31.823 -0.454 0.000 0.992 399 V HN 0.734 nan 8.190 nan 0.000 0.426 400 Q N 2.809 122.609 119.800 -0.001 0.000 2.084 400 Q HA 0.063 4.410 4.340 0.012 0.000 0.202 400 Q C 0.678 176.680 176.000 0.003 0.000 0.978 400 Q CA 1.520 57.329 55.803 0.010 0.000 0.844 400 Q CB 0.321 29.083 28.738 0.040 0.000 0.898 400 Q HN 0.916 nan 8.270 nan 0.000 0.426 401 A N -0.220 122.609 122.820 0.014 0.000 2.594 401 A HA 0.512 4.839 4.320 0.012 0.000 0.296 401 A C -1.819 175.789 177.584 0.039 0.000 1.061 401 A CA -0.613 51.439 52.037 0.025 0.000 0.689 401 A CB 1.171 20.189 19.000 0.031 0.000 1.280 401 A HN 0.089 nan 8.150 nan 0.000 0.406 402 L N 2.791 124.053 121.223 0.065 0.000 2.480 402 L HA 0.480 4.827 4.340 0.012 0.000 0.253 402 L C -2.591 174.351 176.870 0.120 0.000 1.324 402 L CA -1.651 53.238 54.840 0.081 0.000 0.916 402 L CB 1.551 43.658 42.059 0.079 0.000 1.160 402 L HN 0.430 nan 8.230 nan 0.000 0.503 403 P HA 0.205 nan 4.420 nan 0.000 0.276 403 P C -0.860 176.525 177.300 0.141 0.000 1.264 403 P CA 0.158 63.325 63.100 0.111 0.000 0.769 403 P CB 0.827 32.568 31.700 0.068 0.000 0.840 404 L N 4.060 125.415 121.223 0.220 0.000 2.334 404 L HA 0.655 5.002 4.340 0.012 0.000 0.273 404 L C 0.516 177.559 176.870 0.288 0.000 1.013 404 L CA -1.235 53.801 54.840 0.327 0.000 0.816 404 L CB 2.168 44.510 42.059 0.471 0.000 1.278 404 L HN 0.203 nan 8.230 nan 0.000 0.431 405 V N -0.991 119.108 119.914 0.308 0.000 2.823 405 V HA 0.780 4.907 4.120 0.012 0.000 0.312 405 V C -1.378 174.962 176.094 0.411 0.000 1.072 405 V CA -0.585 61.787 62.300 0.120 0.000 0.937 405 V CB 1.644 33.477 31.823 0.017 0.000 1.013 405 V HN 0.934 nan 8.190 nan 0.000 0.430 406 W N 1.078 122.455 121.300 0.129 0.000 3.074 406 W HA 0.749 5.417 4.660 0.013 0.000 0.332 406 W C -1.415 175.142 176.519 0.063 0.000 1.253 406 W CA -0.785 56.632 57.345 0.120 0.000 1.180 406 W CB 1.047 30.597 29.460 0.150 0.000 1.445 406 W HN 0.652 nan 8.180 nan 0.000 0.573 407 D N 2.144 122.697 120.400 0.254 0.000 2.316 407 D HA 0.315 4.962 4.640 0.012 0.000 0.245 407 D C -1.476 174.961 176.300 0.229 0.000 1.171 407 D CA -2.486 51.597 54.000 0.137 0.000 0.856 407 D CB 1.836 42.696 40.800 0.101 0.000 1.090 407 D HN 0.062 nan 8.370 nan 0.000 0.476 408 P HA -0.076 nan 4.420 nan 0.000 0.221 408 P C 0.877 178.254 177.300 0.128 0.000 1.145 408 P CA 0.981 64.208 63.100 0.212 0.000 0.795 408 P CB 0.198 31.962 31.700 0.107 0.000 0.775 409 A N -0.418 122.454 122.820 0.088 0.000 2.067 409 A HA -0.117 4.210 4.320 0.012 0.000 0.219 409 A C 2.008 179.626 177.584 0.057 0.000 1.158 409 A CA 1.951 54.023 52.037 0.057 0.000 0.661 409 A CB -1.646 17.379 19.000 0.041 0.000 0.801 409 A HN 0.343 nan 8.150 nan 0.000 0.452 410 T N -2.234 112.369 114.554 0.082 0.000 3.129 410 T HA 0.143 4.500 4.350 0.012 0.000 0.251 410 T C 0.825 175.550 174.700 0.040 0.000 1.117 410 T CA 0.704 62.843 62.100 0.065 0.000 1.034 410 T CB -0.883 68.036 68.868 0.084 0.000 0.968 410 T HN 0.517 nan 8.240 nan 0.000 0.526 411 T N -0.672 113.904 114.554 0.037 0.000 2.927 411 T HA 0.554 4.912 4.350 0.012 0.000 0.281 411 T C -0.672 174.006 174.700 -0.036 0.000 0.998 411 T CA -0.986 61.094 62.100 -0.033 0.000 1.019 411 T CB 1.970 70.808 68.868 -0.050 0.000 1.061 411 T HN 0.242 nan 8.240 nan 0.000 0.518 412 K N 0.751 121.107 120.400 -0.073 0.000 2.413 412 K HA 0.653 4.980 4.320 0.012 0.000 0.257 412 K C -0.184 176.376 176.600 -0.067 0.000 0.946 412 K CA -0.818 55.436 56.287 -0.055 0.000 0.823 412 K CB 1.313 33.783 32.500 -0.051 0.000 1.109 412 K HN 0.893 nan 8.250 nan 0.000 0.427 413 A N 0.000 122.794 122.820 -0.043 0.000 2.254 413 A HA 0.000 4.327 4.320 0.012 0.000 0.244 413 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 413 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 413 A HN 0.000 nan 8.150 nan 0.000 0.486