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 1vl6_1_A DATA FIRST_RESID 0 DATA SEQUENCE HVDALEVHRF LKGKIRTALP VEKVDRETLS LLYTPGVADV ARACAEDPEK DATA SEQUENCE TYVYTSRWNT VAVVSDGSAV LGLGNIGPYG ALPVXEGKAF LFKAFADIDA DATA SEQUENCE FPICLSESEE EKIISIVKSL EPSFGGINLE DIGAPKCFRI LQRLSEEXNI DATA SEQUENCE PVFHDDQQGT AVVVSAAFLN ALKLTEKKIE EVKVVVNGIG AAGYNIVKFL DATA SEQUENCE LDLGVKNVVA VDRKGILNEN DPETCLNEYH LEIARITNPE RLSGDLETAL DATA SEQUENCE EGADFFIGVS RGNILKPEWI KKXSRKPVIF ALANPVPEID PELAREAGAF DATA SEQUENCE IVATGRSDHP NQVNNLLAFP GIXKGAVEKR SKITKNXLLS AVEAIARSCE DATA SEQUENCE PEPERIIPEA FDXKVHLNVY TAVKGSA 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.320 175.328 -0.013 0.000 0.993 0 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 0 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 1 V N 1.751 121.655 119.914 -0.017 0.000 2.387 1 V HA 0.289 4.410 4.120 0.003 0.000 0.260 1 V C 0.033 176.123 176.094 -0.007 0.000 1.054 1 V CA -0.367 61.921 62.300 -0.019 0.000 0.967 1 V CB 0.740 32.543 31.823 -0.034 0.000 1.036 1 V HN 0.669 nan 8.190 nan 0.000 0.481 2 D N 3.470 123.873 120.400 0.003 0.000 2.304 2 D HA 0.489 5.131 4.640 0.003 0.000 0.247 2 D C 1.009 177.335 176.300 0.043 0.000 1.089 2 D CA 0.249 54.260 54.000 0.018 0.000 0.910 2 D CB 2.117 42.930 40.800 0.022 0.000 1.199 2 D HN 0.503 nan 8.370 nan 0.000 0.426 3 A N 3.034 125.887 122.820 0.056 0.000 1.933 3 A HA -0.146 4.176 4.320 0.003 0.000 0.218 3 A C 2.258 179.956 177.584 0.189 0.000 1.175 3 A CA 1.163 53.276 52.037 0.127 0.000 0.628 3 A CB -0.534 18.515 19.000 0.082 0.000 0.814 3 A HN 0.672 nan 8.150 nan 0.000 0.444 4 L N -1.063 120.202 121.223 0.070 0.000 2.027 4 L HA -0.193 4.148 4.340 0.003 0.000 0.206 4 L C 2.616 179.549 176.870 0.106 0.000 1.074 4 L CA 1.721 56.593 54.840 0.053 0.000 0.745 4 L CB -0.580 41.485 42.059 0.010 0.000 0.898 4 L HN 0.429 nan 8.230 nan 0.000 0.433 5 E N -0.501 119.747 120.200 0.081 0.000 2.085 5 E HA -0.233 4.119 4.350 0.003 0.000 0.194 5 E C 2.268 178.940 176.600 0.120 0.000 0.994 5 E CA 1.462 57.912 56.400 0.083 0.000 0.801 5 E CB -0.074 29.652 29.700 0.044 0.000 0.743 5 E HN 0.203 nan 8.360 nan 0.000 0.453 6 V N 0.276 120.253 119.914 0.107 0.000 2.453 6 V HA -0.227 3.894 4.120 0.003 0.000 0.247 6 V C 1.706 177.866 176.094 0.111 0.000 1.048 6 V CA 1.933 64.282 62.300 0.081 0.000 1.049 6 V CB -0.381 31.441 31.823 -0.002 0.000 0.672 6 V HN 0.296 nan 8.190 nan 0.000 0.457 7 H N -0.288 118.813 119.070 0.051 0.000 2.353 7 H HA -0.137 4.421 4.556 0.003 0.000 0.300 7 H C 2.433 177.795 175.328 0.058 0.000 1.090 7 H CA 2.092 58.164 56.048 0.040 0.000 1.327 7 H CB -0.098 29.672 29.762 0.013 0.000 1.383 7 H HN 0.253 nan 8.280 nan 0.000 0.508 8 R N -0.335 120.279 120.500 0.190 0.000 2.073 8 R HA -0.155 4.187 4.340 0.003 0.000 0.234 8 R C 2.004 178.372 176.300 0.113 0.000 1.134 8 R CA 1.492 57.667 56.100 0.125 0.000 0.952 8 R CB -0.423 29.941 30.300 0.107 0.000 0.850 8 R HN 0.338 nan 8.270 nan 0.000 0.433 9 F N 1.025 120.986 119.950 0.019 0.000 2.134 9 F HA -0.132 4.396 4.527 0.003 0.000 0.299 9 F C 1.623 177.420 175.800 -0.004 0.000 1.097 9 F CA 1.459 59.462 58.000 0.005 0.000 1.264 9 F CB -0.086 38.913 39.000 -0.002 0.000 1.001 9 F HN 0.006 nan 8.300 nan 0.000 0.479 10 L N 0.328 121.629 121.223 0.131 0.000 2.395 10 L HA -0.090 4.251 4.340 0.003 0.000 0.218 10 L C 0.797 177.632 176.870 -0.059 0.000 1.130 10 L CA 0.467 55.316 54.840 0.015 0.000 0.826 10 L CB -0.564 41.521 42.059 0.044 0.000 0.941 10 L HN -0.019 nan 8.230 nan 0.000 0.451 11 K N 1.287 121.668 120.400 -0.032 0.000 3.311 11 K HA -0.180 4.142 4.320 0.003 0.000 0.270 11 K C 0.358 176.963 176.600 0.008 0.000 0.927 11 K CA 0.856 57.136 56.287 -0.011 0.000 0.706 11 K CB -2.120 30.353 32.500 -0.045 0.000 1.418 11 K HN 0.605 nan 8.250 nan 0.000 0.459 12 G N -0.362 108.452 108.800 0.024 0.000 2.617 12 G HA2 -0.180 3.782 3.960 0.003 0.000 0.686 12 G HA3 -0.180 3.782 3.960 0.003 0.000 0.686 12 G C 0.042 174.949 174.900 0.011 0.000 1.214 12 G CA -0.241 44.878 45.100 0.032 0.000 0.796 12 G HN 0.154 nan 8.290 nan 0.000 0.654 13 K N -0.182 120.231 120.400 0.022 0.000 2.358 13 K HA 0.298 4.620 4.320 0.003 0.000 0.197 13 K C 0.868 177.552 176.600 0.140 0.000 1.025 13 K CA 0.231 56.542 56.287 0.039 0.000 1.104 13 K CB 0.680 33.163 32.500 -0.029 0.000 0.855 13 K HN 0.483 nan 8.250 nan 0.000 0.531 14 I N 3.019 123.658 120.570 0.114 0.000 2.312 14 I HA 0.232 4.403 4.170 0.003 0.000 0.290 14 I C -0.090 176.095 176.117 0.113 0.000 1.008 14 I CA -0.625 60.755 61.300 0.134 0.000 1.226 14 I CB 0.866 38.950 38.000 0.139 0.000 1.371 14 I HN -0.042 nan 8.210 nan 0.000 0.468 15 R N 3.688 124.251 120.500 0.105 0.000 2.668 15 R HA 0.581 4.922 4.340 0.003 0.000 0.279 15 R C 0.052 176.394 176.300 0.070 0.000 0.976 15 R CA -0.568 55.577 56.100 0.075 0.000 0.978 15 R CB 2.186 32.521 30.300 0.059 0.000 1.133 15 R HN 0.663 nan 8.270 nan 0.000 0.484 16 T N -2.036 112.545 114.554 0.045 0.000 2.923 16 T HA 0.839 5.190 4.350 0.003 0.000 0.281 16 T C -0.233 174.474 174.700 0.012 0.000 0.995 16 T CA -0.807 61.305 62.100 0.019 0.000 0.985 16 T CB 1.894 70.757 68.868 -0.009 0.000 1.114 16 T HN 0.668 nan 8.240 nan 0.000 0.548 17 A N 0.835 123.656 122.820 0.002 0.000 2.589 17 A HA 0.651 4.973 4.320 0.003 0.000 0.296 17 A C -1.463 176.119 177.584 -0.002 0.000 1.062 17 A CA -1.072 50.967 52.037 0.003 0.000 0.686 17 A CB 0.981 19.987 19.000 0.010 0.000 1.282 17 A HN 0.834 nan 8.150 nan 0.000 0.404 18 L N 2.045 123.267 121.223 -0.002 0.000 2.334 18 L HA 0.579 4.921 4.340 0.003 0.000 0.275 18 L C -0.894 175.980 176.870 0.007 0.000 1.036 18 L CA -1.363 53.475 54.840 -0.003 0.000 0.807 18 L CB 0.322 42.375 42.059 -0.010 0.000 1.231 18 L HN 0.622 nan 8.230 nan 0.000 0.438 19 P HA -0.064 nan 4.420 nan 0.000 0.216 19 P C 0.121 177.430 177.300 0.015 0.000 1.150 19 P CA 1.023 64.135 63.100 0.020 0.000 0.837 19 P CB 0.199 31.915 31.700 0.026 0.000 0.786 20 V N -0.720 119.200 119.914 0.010 0.000 2.960 20 V HA 0.279 4.401 4.120 0.003 0.000 0.315 20 V C 1.477 177.574 176.094 0.004 0.000 1.087 20 V CA -0.632 61.673 62.300 0.008 0.000 0.982 20 V CB 2.211 34.039 31.823 0.008 0.000 1.039 20 V HN -0.133 nan 8.190 nan 0.000 0.437 21 E N 0.778 120.980 120.200 0.004 0.000 2.052 21 E HA 0.146 4.498 4.350 0.003 0.000 0.192 21 E C 0.746 177.346 176.600 0.000 0.000 0.958 21 E CA 0.089 56.491 56.400 0.002 0.000 0.835 21 E CB 0.287 29.989 29.700 0.004 0.000 0.811 21 E HN 0.559 nan 8.360 nan 0.000 0.462 22 K N 0.764 121.165 120.400 0.002 0.000 2.237 22 K HA 0.220 4.542 4.320 0.003 0.000 0.270 22 K C -1.288 175.312 176.600 0.000 0.000 1.015 22 K CA -0.200 56.087 56.287 0.001 0.000 0.949 22 K CB 1.324 33.826 32.500 0.002 0.000 0.976 22 K HN -0.074 nan 8.250 nan 0.000 0.472 23 V N 5.097 125.010 119.914 -0.002 0.000 2.407 23 V HA 0.193 4.315 4.120 0.003 0.000 0.291 23 V C -0.662 175.433 176.094 0.002 0.000 1.018 23 V CA -0.676 61.623 62.300 -0.002 0.000 0.842 23 V CB 1.394 33.211 31.823 -0.011 0.000 0.996 23 V HN 0.964 nan 8.190 nan 0.000 0.426 24 D N 3.648 124.053 120.400 0.007 0.000 2.714 24 D HA 0.345 4.987 4.640 0.003 0.000 0.278 24 D C 0.970 177.279 176.300 0.016 0.000 1.102 24 D CA -1.005 53.001 54.000 0.009 0.000 1.108 24 D CB 1.288 42.092 40.800 0.008 0.000 1.444 24 D HN 0.108 nan 8.370 nan 0.000 0.568 25 R N -0.196 120.314 120.500 0.016 0.000 2.096 25 R HA -0.214 4.128 4.340 0.003 0.000 0.240 25 R C 2.095 178.408 176.300 0.022 0.000 1.139 25 R CA 2.505 58.617 56.100 0.020 0.000 0.952 25 R CB -0.432 29.877 30.300 0.015 0.000 0.854 25 R HN 0.477 nan 8.270 nan 0.000 0.436 26 E N -0.817 119.393 120.200 0.016 0.000 2.051 26 E HA -0.160 4.191 4.350 0.003 0.000 0.192 26 E C 1.867 178.479 176.600 0.020 0.000 0.991 26 E CA 1.914 58.323 56.400 0.015 0.000 0.799 26 E CB -0.692 29.014 29.700 0.011 0.000 0.748 26 E HN 0.670 nan 8.360 nan 0.000 0.449 27 T N 1.259 115.825 114.554 0.021 0.000 2.684 27 T HA -0.085 4.267 4.350 0.003 0.000 0.267 27 T C 1.944 176.667 174.700 0.039 0.000 1.036 27 T CA 1.613 63.727 62.100 0.024 0.000 1.148 27 T CB -0.387 68.491 68.868 0.017 0.000 0.863 27 T HN 0.249 nan 8.240 nan 0.000 0.436 28 L N 0.946 122.198 121.223 0.050 0.000 2.046 28 L HA -0.114 4.228 4.340 0.003 0.000 0.208 28 L C 3.257 180.189 176.870 0.102 0.000 1.077 28 L CA 1.588 56.485 54.840 0.095 0.000 0.747 28 L CB -0.941 41.184 42.059 0.110 0.000 0.896 28 L HN 0.357 nan 8.230 nan 0.000 0.432 29 S N -0.037 115.696 115.700 0.056 0.000 2.442 29 S HA -0.091 4.381 4.470 0.003 0.000 0.236 29 S C 2.021 176.632 174.600 0.019 0.000 1.007 29 S CA 1.246 59.462 58.200 0.027 0.000 0.965 29 S CB -0.291 62.916 63.200 0.011 0.000 0.773 29 S HN 0.268 nan 8.310 nan 0.000 0.504 30 L N -0.222 121.017 121.223 0.028 0.000 2.145 30 L HA 0.159 4.501 4.340 0.003 0.000 0.201 30 L C 1.944 178.834 176.870 0.033 0.000 1.075 30 L CA 0.509 55.362 54.840 0.020 0.000 0.773 30 L CB -0.144 41.926 42.059 0.018 0.000 0.936 30 L HN 0.315 nan 8.230 nan 0.000 0.451 31 L N -2.180 119.079 121.223 0.060 0.000 2.529 31 L HA 0.040 4.382 4.340 0.003 0.000 0.223 31 L C 0.801 177.761 176.870 0.150 0.000 1.113 31 L CA 0.171 55.056 54.840 0.074 0.000 0.861 31 L CB 0.080 42.171 42.059 0.053 0.000 1.012 31 L HN 0.233 nan 8.230 nan 0.000 0.461 32 Y N 0.284 120.571 120.300 -0.022 0.000 3.320 32 Y HA 0.278 4.829 4.550 0.003 0.000 0.276 32 Y C 0.441 176.326 175.900 -0.026 0.000 2.015 32 Y CA -1.329 56.756 58.100 -0.024 0.000 0.982 32 Y CB 0.406 38.853 38.460 -0.021 0.000 1.555 32 Y HN -0.082 nan 8.280 nan 0.000 0.545 33 T N 1.531 115.825 114.554 -0.435 0.000 2.919 33 T HA 0.299 4.651 4.350 0.003 0.000 0.302 33 T C -2.165 172.453 174.700 -0.138 0.000 1.031 33 T CA -1.199 60.693 62.100 -0.347 0.000 1.127 33 T CB 1.266 69.847 68.868 -0.477 0.000 0.952 33 T HN 0.476 nan 8.240 nan 0.000 0.540 34 P HA 0.203 nan 4.420 nan 0.000 0.252 34 P C 1.705 178.952 177.300 -0.089 0.000 1.218 34 P CA 0.150 63.183 63.100 -0.112 0.000 0.807 34 P CB -0.222 31.431 31.700 -0.079 0.000 1.072 35 G N 1.089 109.852 108.800 -0.062 0.000 2.442 35 G HA2 -0.258 3.704 3.960 0.003 0.000 0.219 35 G HA3 -0.258 3.704 3.960 0.003 0.000 0.219 35 G C 1.571 176.431 174.900 -0.066 0.000 1.141 35 G CA 0.785 45.854 45.100 -0.052 0.000 0.763 35 G HN 0.284 nan 8.290 nan 0.000 0.554 36 V N 1.209 121.087 119.914 -0.060 0.000 2.720 36 V HA 0.014 4.136 4.120 0.003 0.000 0.256 36 V C 3.049 179.093 176.094 -0.083 0.000 1.082 36 V CA 2.139 64.404 62.300 -0.057 0.000 1.101 36 V CB -0.559 31.257 31.823 -0.011 0.000 0.693 36 V HN 0.453 nan 8.190 nan 0.000 0.479 37 A N -0.319 122.445 122.820 -0.093 0.000 1.940 37 A HA -0.242 4.079 4.320 0.003 0.000 0.219 37 A C 1.958 179.490 177.584 -0.086 0.000 1.176 37 A CA 1.956 53.941 52.037 -0.087 0.000 0.631 37 A CB -0.655 18.293 19.000 -0.087 0.000 0.814 37 A HN 0.638 nan 8.150 nan 0.000 0.446 38 D N -0.154 120.189 120.400 -0.095 0.000 2.144 38 D HA -0.109 4.533 4.640 0.003 0.000 0.199 38 D C 2.019 178.221 176.300 -0.163 0.000 0.984 38 D CA 1.613 55.546 54.000 -0.111 0.000 0.834 38 D CB -0.287 40.446 40.800 -0.112 0.000 0.955 38 D HN 0.310 nan 8.370 nan 0.000 0.465 39 V N 1.388 121.185 119.914 -0.194 0.000 2.488 39 V HA -0.116 4.006 4.120 0.003 0.000 0.246 39 V C 2.577 178.580 176.094 -0.152 0.000 1.046 39 V CA 1.386 63.518 62.300 -0.279 0.000 1.053 39 V CB -0.701 30.969 31.823 -0.254 0.000 0.679 39 V HN 0.133 nan 8.190 nan 0.000 0.458 40 A N 0.761 123.524 122.820 -0.095 0.000 1.877 40 A HA -0.222 4.100 4.320 0.003 0.000 0.216 40 A C 2.589 180.146 177.584 -0.044 0.000 1.186 40 A CA 2.734 54.738 52.037 -0.055 0.000 0.620 40 A CB -0.815 18.156 19.000 -0.049 0.000 0.822 40 A HN 0.487 nan 8.150 nan 0.000 0.443 41 R N -0.638 119.830 120.500 -0.054 0.000 2.094 41 R HA -0.036 4.306 4.340 0.003 0.000 0.239 41 R C 2.612 178.897 176.300 -0.024 0.000 1.137 41 R CA 2.687 58.764 56.100 -0.037 0.000 0.943 41 R CB -1.818 28.456 30.300 -0.043 0.000 0.850 41 R HN 1.072 nan 8.270 nan 0.000 0.433 42 A N -0.062 122.732 122.820 -0.043 0.000 1.908 42 A HA -0.147 4.175 4.320 0.003 0.000 0.218 42 A C 2.695 180.312 177.584 0.054 0.000 1.181 42 A CA 1.693 53.729 52.037 -0.002 0.000 0.627 42 A CB -0.981 17.983 19.000 -0.059 0.000 0.818 42 A HN 0.696 nan 8.150 nan 0.000 0.445 43 C N -1.411 117.915 119.300 0.043 0.000 2.467 43 C HA 0.262 4.723 4.460 0.003 0.000 0.279 43 C C 3.260 178.277 174.990 0.045 0.000 1.347 43 C CA 0.308 59.369 59.018 0.072 0.000 1.748 43 C CB -1.186 26.591 27.740 0.063 0.000 1.977 43 C HN 0.708 nan 8.230 nan 0.000 0.501 44 A N 0.912 123.745 122.820 0.022 0.000 1.873 44 A HA -0.173 4.149 4.320 0.003 0.000 0.215 44 A C 2.177 179.776 177.584 0.025 0.000 1.186 44 A CA 2.020 54.067 52.037 0.017 0.000 0.616 44 A CB -0.921 18.081 19.000 0.004 0.000 0.823 44 A HN 0.493 nan 8.150 nan 0.000 0.442 45 E N -0.380 119.835 120.200 0.024 0.000 2.160 45 E HA -0.182 4.170 4.350 0.003 0.000 0.195 45 E C -0.270 176.354 176.600 0.041 0.000 0.991 45 E CA 1.392 57.809 56.400 0.028 0.000 0.810 45 E CB -0.243 29.472 29.700 0.026 0.000 0.742 45 E HN 0.629 nan 8.360 nan 0.000 0.466 46 D N -2.278 118.155 120.400 0.056 0.000 2.351 46 D HA 0.289 4.931 4.640 0.003 0.000 0.235 46 D C -2.385 173.968 176.300 0.089 0.000 1.331 46 D CA -1.772 52.269 54.000 0.069 0.000 0.959 46 D CB 1.589 42.432 40.800 0.073 0.000 1.432 46 D HN -0.064 nan 8.370 nan 0.000 0.544 47 P HA -0.138 nan 4.420 nan 0.000 0.217 47 P C 1.198 178.583 177.300 0.141 0.000 1.148 47 P CA 0.760 63.914 63.100 0.091 0.000 0.828 47 P CB 0.386 32.133 31.700 0.078 0.000 0.783 48 E N -0.739 119.558 120.200 0.161 0.000 2.267 48 E HA -0.162 4.190 4.350 0.003 0.000 0.197 48 E C 2.010 178.763 176.600 0.255 0.000 0.998 48 E CA 0.978 57.525 56.400 0.245 0.000 0.830 48 E CB -1.021 28.759 29.700 0.133 0.000 0.751 48 E HN 0.317 nan 8.360 nan 0.000 0.491 49 K N -0.245 120.260 120.400 0.174 0.000 2.439 49 K HA -0.093 4.229 4.320 0.003 0.000 0.197 49 K C 2.602 179.309 176.600 0.178 0.000 1.041 49 K CA 1.134 57.517 56.287 0.159 0.000 0.970 49 K CB -1.011 31.642 32.500 0.256 0.000 0.773 49 K HN 0.792 nan 8.250 nan 0.000 0.479 50 T N -1.766 112.875 114.554 0.146 0.000 2.849 50 T HA -0.218 4.133 4.350 0.003 0.000 0.270 50 T C 1.718 176.426 174.700 0.014 0.000 1.066 50 T CA 1.432 63.565 62.100 0.054 0.000 1.130 50 T CB -0.605 68.221 68.868 -0.070 0.000 0.864 50 T HN 0.489 nan 8.240 nan 0.000 0.481 51 Y N 0.783 121.132 120.300 0.081 0.000 2.497 51 Y HA 0.145 4.697 4.550 0.003 0.000 0.292 51 Y C 2.557 178.454 175.900 -0.006 0.000 1.137 51 Y CA 0.283 58.448 58.100 0.107 0.000 1.285 51 Y CB -0.099 38.410 38.460 0.081 0.000 0.991 51 Y HN 0.147 nan 8.280 nan 0.000 0.556 52 V N -2.628 117.279 119.914 -0.013 0.000 2.795 52 V HA -0.138 3.984 4.120 0.003 0.000 0.243 52 V C 0.754 176.659 176.094 -0.314 0.000 1.069 52 V CA 1.188 63.303 62.300 -0.310 0.000 1.089 52 V CB -0.261 31.166 31.823 -0.661 0.000 0.756 52 V HN 0.243 nan 8.190 nan 0.000 0.471 53 Y N 0.592 120.925 120.300 0.056 0.000 2.445 53 Y HA 0.305 4.857 4.550 0.003 0.000 0.247 53 Y C 1.298 177.230 175.900 0.053 0.000 1.129 53 Y CA -0.010 58.115 58.100 0.042 0.000 1.251 53 Y CB 0.109 38.585 38.460 0.027 0.000 1.176 53 Y HN 0.390 nan 8.280 nan 0.000 0.522 54 T N -4.818 109.856 114.554 0.201 0.000 2.773 54 T HA 0.329 4.681 4.350 0.003 0.000 0.278 54 T C 0.913 175.737 174.700 0.207 0.000 1.011 54 T CA -0.499 61.683 62.100 0.137 0.000 1.014 54 T CB 1.413 70.304 68.868 0.039 0.000 1.293 54 T HN -0.174 nan 8.240 nan 0.000 0.554 55 S N -0.692 115.055 115.700 0.079 0.000 2.603 55 S HA 0.103 4.575 4.470 0.003 0.000 0.220 55 S C 1.796 176.263 174.600 -0.221 0.000 0.967 55 S CA -0.099 58.086 58.200 -0.026 0.000 0.920 55 S CB -0.473 62.659 63.200 -0.113 0.000 0.773 55 S HN 0.704 nan 8.310 nan 0.000 0.529 56 R N 1.676 122.095 120.500 -0.135 0.000 2.170 56 R HA -0.136 4.205 4.340 0.003 0.000 0.242 56 R C 2.177 178.339 176.300 -0.231 0.000 1.145 56 R CA 1.852 57.803 56.100 -0.250 0.000 0.984 56 R CB -0.301 29.785 30.300 -0.356 0.000 0.869 56 R HN 0.761 nan 8.270 nan 0.000 0.455 57 W N -0.543 120.690 121.300 -0.111 0.000 2.468 57 W HA -0.062 4.599 4.660 0.002 0.000 0.262 57 W C 0.181 176.763 176.519 0.106 0.000 1.241 57 W CA 0.750 58.166 57.345 0.120 0.000 1.232 57 W CB -0.427 29.143 29.460 0.183 0.000 1.124 57 W HN 0.168 nan 8.180 nan 0.000 0.597 58 N N 0.712 118.890 118.700 -0.870 0.000 2.301 58 N HA 0.019 4.761 4.740 0.003 0.000 0.247 58 N C -0.747 174.468 175.510 -0.492 0.000 1.347 58 N CA 0.340 52.847 53.050 -0.904 0.000 0.844 58 N CB 0.274 37.596 38.487 -1.943 0.000 1.332 58 N HN 0.015 nan 8.380 nan 0.000 0.494 59 T N -2.007 112.371 114.554 -0.292 0.000 2.888 59 T HA 0.748 5.100 4.350 0.003 0.000 0.284 59 T C -0.472 174.244 174.700 0.027 0.000 1.017 59 T CA -0.651 61.386 62.100 -0.106 0.000 1.022 59 T CB 1.965 70.802 68.868 -0.052 0.000 1.013 59 T HN -0.185 nan 8.240 nan 0.000 0.465 60 V N 1.554 121.464 119.914 -0.007 0.000 2.686 60 V HA 0.739 4.860 4.120 0.003 0.000 0.306 60 V C 0.044 175.944 176.094 -0.322 0.000 1.065 60 V CA -1.113 61.073 62.300 -0.190 0.000 0.894 60 V CB 1.833 33.382 31.823 -0.456 0.000 1.004 60 V HN 1.338 nan 8.190 nan 0.000 0.424 61 A N 4.335 126.719 122.820 -0.728 0.000 2.301 61 A HA 0.727 5.048 4.320 0.003 0.000 0.298 61 A C -0.467 176.852 177.584 -0.443 0.000 1.185 61 A CA -0.355 51.162 52.037 -0.866 0.000 0.830 61 A CB 0.871 18.976 19.000 -1.492 0.000 1.112 61 A HN 0.746 nan 8.150 nan 0.000 0.508 62 V N 4.339 124.078 119.914 -0.291 0.000 2.318 62 V HA 0.268 4.389 4.120 0.003 0.000 0.271 62 V C -0.200 175.783 176.094 -0.185 0.000 1.030 62 V CA -0.316 61.876 62.300 -0.181 0.000 0.844 62 V CB 0.897 32.667 31.823 -0.088 0.000 1.015 62 V HN 0.586 nan 8.190 nan 0.000 0.460 63 V N 4.465 124.273 119.914 -0.176 0.000 2.370 63 V HA 0.652 4.773 4.120 0.003 0.000 0.283 63 V C 0.132 176.131 176.094 -0.159 0.000 1.023 63 V CA 0.061 62.257 62.300 -0.173 0.000 0.857 63 V CB 1.619 33.335 31.823 -0.178 0.000 0.985 63 V HN 0.840 nan 8.190 nan 0.000 0.443 64 S N 2.026 117.636 115.700 -0.149 0.000 2.564 64 S HA 0.453 4.924 4.470 0.003 0.000 0.274 64 S C -0.032 174.488 174.600 -0.134 0.000 1.124 64 S CA -0.466 57.648 58.200 -0.142 0.000 0.869 64 S CB 1.980 65.107 63.200 -0.120 0.000 1.105 64 S HN 0.920 nan 8.310 nan 0.000 0.472 65 D N 0.990 121.315 120.400 -0.125 0.000 2.398 65 D HA 0.198 4.840 4.640 0.003 0.000 0.210 65 D C 1.110 177.352 176.300 -0.096 0.000 1.094 65 D CA 0.644 54.578 54.000 -0.110 0.000 0.839 65 D CB -0.201 40.541 40.800 -0.097 0.000 0.963 65 D HN 1.111 nan 8.370 nan 0.000 0.506 66 G N 1.218 109.963 108.800 -0.092 0.000 2.176 66 G HA2 -0.348 3.614 3.960 0.003 0.000 0.252 66 G HA3 -0.348 3.614 3.960 0.003 0.000 0.252 66 G C 0.968 175.836 174.900 -0.055 0.000 1.024 66 G CA 0.802 45.861 45.100 -0.069 0.000 0.755 66 G HN 0.586 nan 8.290 nan 0.000 0.507 67 S N -1.761 113.900 115.700 -0.065 0.000 2.522 67 S HA 0.558 5.030 4.470 0.003 0.000 0.227 67 S C 1.190 175.759 174.600 -0.052 0.000 0.986 67 S CA 1.148 59.314 58.200 -0.058 0.000 0.929 67 S CB 0.570 63.727 63.200 -0.072 0.000 0.769 67 S HN 1.996 nan 8.310 nan 0.000 0.529 68 A N 1.033 123.823 122.820 -0.050 0.000 3.307 68 A HA 0.591 4.913 4.320 0.003 0.000 0.289 68 A C -0.530 177.036 177.584 -0.031 0.000 1.138 68 A CA -0.538 51.476 52.037 -0.038 0.000 0.860 68 A CB 0.504 19.478 19.000 -0.043 0.000 1.318 68 A HN 0.203 nan 8.150 nan 0.000 0.551 69 V N 3.622 123.519 119.914 -0.028 0.000 2.455 69 V HA 0.317 4.438 4.120 0.003 0.000 0.273 69 V C 1.357 177.440 176.094 -0.018 0.000 1.045 69 V CA 0.206 62.491 62.300 -0.025 0.000 0.976 69 V CB -0.017 31.791 31.823 -0.026 0.000 0.993 69 V HN 0.893 nan 8.190 nan 0.000 0.475 70 L N 4.070 125.282 121.223 -0.017 0.000 5.840 70 L HA -0.298 4.044 4.340 0.003 0.000 0.053 70 L C 1.786 178.652 176.870 -0.008 0.000 2.327 70 L CA 1.491 56.325 54.840 -0.011 0.000 1.715 70 L CB -1.504 40.550 42.059 -0.008 0.000 2.706 70 L HN 0.768 nan 8.230 nan 0.000 0.957 71 G N -0.940 107.858 108.800 -0.002 0.000 3.189 71 G HA2 0.408 4.370 3.960 0.003 0.000 0.225 71 G HA3 0.408 4.370 3.960 0.003 0.000 0.225 71 G C 1.063 175.963 174.900 0.000 0.000 1.159 71 G CA 0.264 45.365 45.100 0.002 0.000 0.763 71 G HN 0.328 nan 8.290 nan 0.000 0.549 72 L N -0.402 120.818 121.223 -0.005 0.000 2.375 72 L HA 0.321 4.663 4.340 0.003 0.000 0.215 72 L C 1.794 178.660 176.870 -0.006 0.000 1.108 72 L CA 0.595 55.432 54.840 -0.005 0.000 0.830 72 L CB -0.246 41.808 42.059 -0.009 0.000 0.959 72 L HN 0.367 nan 8.230 nan 0.000 0.457 73 G N 0.887 109.682 108.800 -0.009 0.000 2.481 73 G HA2 -0.333 3.629 3.960 0.003 0.000 0.230 73 G HA3 -0.333 3.629 3.960 0.003 0.000 0.230 73 G C -0.213 174.678 174.900 -0.016 0.000 1.210 73 G CA 0.025 45.118 45.100 -0.012 0.000 0.936 73 G HN 0.276 nan 8.290 nan 0.000 0.583 74 N N 1.814 120.505 118.700 -0.014 0.000 3.188 74 N HA 0.381 5.122 4.740 0.003 0.000 0.279 74 N C 1.594 177.099 175.510 -0.009 0.000 1.213 74 N CA 0.330 53.370 53.050 -0.017 0.000 1.138 74 N CB -0.534 37.942 38.487 -0.018 0.000 1.417 74 N HN 0.862 nan 8.380 nan 0.000 0.526 75 I N -1.566 119.000 120.570 -0.007 0.000 3.603 75 I HA 0.423 4.595 4.170 0.003 0.000 0.297 75 I C 0.897 177.026 176.117 0.020 0.000 1.269 75 I CA -0.002 61.301 61.300 0.005 0.000 1.361 75 I CB -0.434 37.568 38.000 0.003 0.000 1.063 75 I HN 0.317 nan 8.210 nan 0.000 0.448 76 G N 2.376 111.178 108.800 0.003 0.000 2.710 76 G HA2 -0.169 3.793 3.960 0.003 0.000 0.668 76 G HA3 -0.169 3.793 3.960 0.003 0.000 0.668 76 G C -2.295 172.589 174.900 -0.027 0.000 1.320 76 G CA -0.179 44.924 45.100 0.005 0.000 0.860 76 G HN 0.093 nan 8.290 nan 0.000 0.538 77 P HA -0.030 nan 4.420 nan 0.000 0.222 77 P C 1.312 178.444 177.300 -0.280 0.000 1.153 77 P CA 1.659 64.623 63.100 -0.228 0.000 0.798 77 P CB -0.018 31.472 31.700 -0.351 0.000 0.796 78 Y N 0.778 121.056 120.300 -0.036 0.000 2.220 78 Y HA 0.019 4.570 4.550 0.003 0.000 0.291 78 Y C 2.976 178.854 175.900 -0.038 0.000 1.129 78 Y CA 1.729 59.808 58.100 -0.034 0.000 1.161 78 Y CB -1.642 36.802 38.460 -0.027 0.000 0.997 78 Y HN -0.035 nan 8.280 nan 0.000 0.522 79 G N -0.410 108.459 108.800 0.114 0.000 2.432 79 G HA2 -0.199 3.763 3.960 0.003 0.000 0.219 79 G HA3 -0.199 3.763 3.960 0.003 0.000 0.219 79 G C 1.850 176.749 174.900 -0.002 0.000 1.135 79 G CA 0.896 46.020 45.100 0.040 0.000 0.767 79 G HN 0.463 nan 8.290 nan 0.000 0.550 80 A N 0.271 123.075 122.820 -0.026 0.000 2.014 80 A HA 0.168 4.489 4.320 0.003 0.000 0.218 80 A C 2.274 179.823 177.584 -0.057 0.000 1.163 80 A CA 1.382 53.388 52.037 -0.051 0.000 0.652 80 A CB -0.305 18.648 19.000 -0.078 0.000 0.808 80 A HN 0.394 nan 8.150 nan 0.000 0.449 81 L N 0.913 122.100 121.223 -0.061 0.000 2.012 81 L HA -0.083 4.259 4.340 0.003 0.000 0.210 81 L C -0.553 176.297 176.870 -0.034 0.000 1.073 81 L CA 2.683 57.481 54.840 -0.069 0.000 0.748 81 L CB -1.057 40.965 42.059 -0.063 0.000 0.891 81 L HN 0.244 nan 8.230 nan 0.000 0.431 82 P HA -0.057 nan 4.420 nan 0.000 0.223 82 P C 0.905 178.223 177.300 0.031 0.000 1.151 82 P CA 0.739 63.854 63.100 0.025 0.000 0.787 82 P CB -0.076 31.613 31.700 -0.019 0.000 0.788 86 G N 2.531 111.392 108.800 0.102 0.000 2.446 86 G HA2 -0.281 3.681 3.960 0.003 0.000 0.217 86 G HA3 -0.281 3.681 3.960 0.003 0.000 0.217 86 G C 1.539 176.556 174.900 0.195 0.000 1.168 86 G CA 1.049 46.226 45.100 0.128 0.000 0.771 86 G HN -0.058 nan 8.290 nan 0.000 0.551 87 K N 0.705 121.172 120.400 0.111 0.000 2.063 87 K HA -0.059 4.263 4.320 0.003 0.000 0.208 87 K C 2.926 179.655 176.600 0.215 0.000 1.048 87 K CA 1.263 57.592 56.287 0.070 0.000 0.928 87 K CB -0.491 32.002 32.500 -0.011 0.000 0.713 87 K HN 0.264 nan 8.250 nan 0.000 0.442 88 A N 0.636 123.602 122.820 0.243 0.000 1.902 88 A HA -0.183 4.139 4.320 0.003 0.000 0.217 88 A C 2.049 179.818 177.584 0.310 0.000 1.181 88 A CA 1.370 53.584 52.037 0.295 0.000 0.623 88 A CB -0.754 18.350 19.000 0.174 0.000 0.818 88 A HN 0.397 nan 8.150 nan 0.000 0.443 89 F N 0.802 120.835 119.950 0.138 0.000 2.126 89 F HA -0.178 4.350 4.527 0.003 0.000 0.299 89 F C 1.843 177.737 175.800 0.156 0.000 1.096 89 F CA 1.798 59.870 58.000 0.120 0.000 1.255 89 F CB -0.301 38.751 39.000 0.086 0.000 0.997 89 F HN 0.149 nan 8.300 nan 0.000 0.479 90 L N -1.014 120.408 121.223 0.333 0.000 2.042 90 L HA -0.239 4.102 4.340 0.003 0.000 0.210 90 L C 2.489 179.487 176.870 0.213 0.000 1.076 90 L CA 1.343 56.356 54.840 0.288 0.000 0.749 90 L CB -0.959 41.294 42.059 0.324 0.000 0.893 90 L HN 0.121 nan 8.230 nan 0.000 0.432 91 F N 0.685 120.774 119.950 0.231 0.000 2.126 91 F HA -0.270 4.259 4.527 0.003 0.000 0.299 91 F C 2.642 178.467 175.800 0.042 0.000 1.096 91 F CA 1.752 59.857 58.000 0.175 0.000 1.255 91 F CB -0.375 38.685 39.000 0.101 0.000 0.997 91 F HN -0.046 nan 8.300 nan 0.000 0.479 92 K N 0.361 120.850 120.400 0.149 0.000 2.057 92 K HA -0.014 4.308 4.320 0.003 0.000 0.206 92 K C 2.045 178.560 176.600 -0.142 0.000 1.050 92 K CA 1.350 57.629 56.287 -0.014 0.000 0.935 92 K CB -0.606 31.854 32.500 -0.068 0.000 0.715 92 K HN 0.122 nan 8.250 nan 0.000 0.439 93 A N -0.876 121.779 122.820 -0.274 0.000 1.897 93 A HA 0.027 4.349 4.320 0.003 0.000 0.215 93 A C 1.812 179.098 177.584 -0.496 0.000 1.181 93 A CA 1.116 52.872 52.037 -0.470 0.000 0.620 93 A CB -0.516 18.056 19.000 -0.714 0.000 0.821 93 A HN 0.322 nan 8.150 nan 0.000 0.443 94 F N -1.648 118.146 119.950 -0.260 0.000 2.714 94 F HA 0.392 4.921 4.527 0.002 0.000 0.294 94 F C 2.017 177.645 175.800 -0.287 0.000 1.120 94 F CA 0.767 58.543 58.000 -0.373 0.000 1.398 94 F CB 0.496 39.100 39.000 -0.659 0.000 1.120 94 F HN 0.254 nan 8.300 nan 0.000 0.589 95 A N -1.345 121.471 122.820 -0.007 0.000 2.548 95 A HA 0.255 4.577 4.320 0.003 0.000 0.236 95 A C 0.568 178.146 177.584 -0.011 0.000 1.246 95 A CA 0.414 52.454 52.037 0.005 0.000 0.993 95 A CB 0.079 19.147 19.000 0.113 0.000 1.209 95 A HN 0.127 nan 8.150 nan 0.000 0.570 96 D N -0.660 119.726 120.400 -0.022 0.000 2.945 96 D HA -0.150 4.492 4.640 0.003 0.000 0.225 96 D C -0.357 175.920 176.300 -0.038 0.000 1.158 96 D CA 0.771 54.749 54.000 -0.036 0.000 0.805 96 D CB -1.730 39.049 40.800 -0.036 0.000 1.098 96 D HN 0.521 nan 8.370 nan 0.000 0.426 97 I N 0.713 121.290 120.570 0.012 0.000 2.396 97 I HA 0.138 4.309 4.170 0.003 0.000 0.292 97 I C 0.474 176.566 176.117 -0.041 0.000 0.999 97 I CA -0.558 60.718 61.300 -0.040 0.000 1.310 97 I CB 0.936 38.952 38.000 0.026 0.000 1.404 97 I HN -0.102 nan 8.210 nan 0.000 0.496 98 D N 6.773 127.100 120.400 -0.121 0.000 2.422 98 D HA 0.352 4.994 4.640 0.003 0.000 0.227 98 D C -0.105 176.173 176.300 -0.036 0.000 1.190 98 D CA 0.131 54.091 54.000 -0.067 0.000 0.905 98 D CB 1.131 41.862 40.800 -0.116 0.000 1.034 98 D HN 0.502 nan 8.370 nan 0.000 0.507 99 A N 2.553 125.384 122.820 0.018 0.000 2.324 99 A HA 0.643 4.964 4.320 0.003 0.000 0.330 99 A C -1.023 176.654 177.584 0.156 0.000 1.165 99 A CA -0.658 51.372 52.037 -0.011 0.000 0.813 99 A CB 0.874 19.822 19.000 -0.087 0.000 1.197 99 A HN 0.397 nan 8.150 nan 0.000 0.484 100 F N 3.454 123.389 119.950 -0.025 0.000 2.539 100 F HA 0.600 5.128 4.527 0.003 0.000 0.318 100 F C -2.593 173.189 175.800 -0.029 0.000 1.135 100 F CA -2.582 55.432 58.000 0.024 0.000 0.915 100 F CB 2.498 41.568 39.000 0.116 0.000 1.176 100 F HN 0.298 nan 8.300 nan 0.000 0.440 101 P HA 0.283 nan 4.420 nan 0.000 0.271 101 P C -0.672 176.333 177.300 -0.491 0.000 1.226 101 P CA 0.363 63.185 63.100 -0.462 0.000 0.765 101 P CB 0.647 32.101 31.700 -0.410 0.000 0.835 102 I N 3.946 124.359 120.570 -0.260 0.000 2.502 102 I HA 0.210 4.382 4.170 0.003 0.000 0.276 102 I C -0.578 175.443 176.117 -0.158 0.000 1.057 102 I CA -0.395 60.808 61.300 -0.163 0.000 1.163 102 I CB 0.741 38.684 38.000 -0.095 0.000 1.288 102 I HN 0.216 nan 8.210 nan 0.000 0.479 103 C N 6.966 126.164 119.300 -0.171 0.000 2.255 103 C HA 0.538 5.000 4.460 0.003 0.000 0.326 103 C C 0.294 175.179 174.990 -0.176 0.000 1.258 103 C CA -0.635 58.276 59.018 -0.179 0.000 1.676 103 C CB 0.026 27.640 27.740 -0.210 0.000 2.314 103 C HN 0.527 nan 8.230 nan 0.000 0.509 104 L N 3.648 124.782 121.223 -0.149 0.000 2.309 104 L HA 0.377 4.719 4.340 0.003 0.000 0.282 104 L C 0.989 177.781 176.870 -0.128 0.000 1.036 104 L CA 0.039 54.807 54.840 -0.120 0.000 0.806 104 L CB 1.565 43.569 42.059 -0.091 0.000 1.220 104 L HN 0.748 nan 8.230 nan 0.000 0.429 105 S N -0.172 115.463 115.700 -0.109 0.000 2.768 105 S HA 0.199 4.671 4.470 0.003 0.000 0.246 105 S C -0.058 174.517 174.600 -0.042 0.000 1.006 105 S CA -0.474 57.680 58.200 -0.078 0.000 1.075 105 S CB -0.472 62.700 63.200 -0.046 0.000 0.786 105 S HN 0.618 nan 8.310 nan 0.000 0.468 106 E N 1.126 121.296 120.200 -0.049 0.000 2.256 106 E HA 0.557 4.909 4.350 0.003 0.000 0.268 106 E C 0.168 176.741 176.600 -0.045 0.000 0.877 106 E CA -0.458 55.921 56.400 -0.036 0.000 0.757 106 E CB 1.804 31.485 29.700 -0.031 0.000 1.183 106 E HN 0.103 nan 8.360 nan 0.000 0.418 107 S N 2.439 118.116 115.700 -0.037 0.000 2.733 107 S HA 0.271 4.742 4.470 0.003 0.000 0.247 107 S C -0.015 174.562 174.600 -0.040 0.000 1.043 107 S CA -0.436 57.737 58.200 -0.045 0.000 1.066 107 S CB -0.103 63.072 63.200 -0.042 0.000 1.045 107 S HN 0.445 nan 8.310 nan 0.000 0.586 108 E N 2.554 122.737 120.200 -0.029 0.000 2.384 108 E HA 0.058 4.409 4.350 0.003 0.000 0.266 108 E C 1.248 177.831 176.600 -0.028 0.000 1.012 108 E CA 0.225 56.611 56.400 -0.023 0.000 0.901 108 E CB 0.685 30.376 29.700 -0.015 0.000 0.967 108 E HN 0.631 nan 8.360 nan 0.000 0.435 109 E N 3.875 124.059 120.200 -0.027 0.000 2.051 109 E HA -0.264 4.088 4.350 0.003 0.000 0.192 109 E C 0.886 177.474 176.600 -0.020 0.000 0.991 109 E CA 0.982 57.364 56.400 -0.030 0.000 0.799 109 E CB 0.010 29.696 29.700 -0.024 0.000 0.748 109 E HN 0.441 nan 8.360 nan 0.000 0.449 110 E N 1.430 121.624 120.200 -0.009 0.000 2.110 110 E HA -0.130 4.222 4.350 0.003 0.000 0.193 110 E C 1.965 178.561 176.600 -0.007 0.000 0.988 110 E CA 1.005 57.403 56.400 -0.004 0.000 0.804 110 E CB -0.132 29.569 29.700 0.002 0.000 0.745 110 E HN 0.407 nan 8.360 nan 0.000 0.458 111 K N 0.425 120.818 120.400 -0.011 0.000 2.057 111 K HA -0.028 4.293 4.320 0.003 0.000 0.206 111 K C 2.377 178.965 176.600 -0.019 0.000 1.050 111 K CA 0.753 57.032 56.287 -0.012 0.000 0.935 111 K CB -0.174 32.319 32.500 -0.013 0.000 0.715 111 K HN 0.065 nan 8.250 nan 0.000 0.439 112 I N 1.338 121.889 120.570 -0.030 0.000 2.163 112 I HA -0.327 3.845 4.170 0.003 0.000 0.243 112 I C 2.282 178.378 176.117 -0.034 0.000 1.085 112 I CA 1.394 62.668 61.300 -0.043 0.000 1.347 112 I CB -0.280 37.681 38.000 -0.065 0.000 1.044 112 I HN 0.125 nan 8.210 nan 0.000 0.408 113 I N 0.442 120.996 120.570 -0.027 0.000 2.163 113 I HA -0.347 3.824 4.170 0.003 0.000 0.243 113 I C 2.695 178.809 176.117 -0.005 0.000 1.085 113 I CA 2.033 63.323 61.300 -0.016 0.000 1.347 113 I CB -0.437 37.559 38.000 -0.006 0.000 1.044 113 I HN 0.341 nan 8.210 nan 0.000 0.408 114 S N 0.700 116.399 115.700 -0.002 0.000 2.428 114 S HA -0.066 4.406 4.470 0.003 0.000 0.230 114 S C 1.933 176.538 174.600 0.008 0.000 1.014 114 S CA 0.716 58.919 58.200 0.006 0.000 0.957 114 S CB -0.730 62.473 63.200 0.006 0.000 0.784 114 S HN 0.388 nan 8.310 nan 0.000 0.499 115 I N 1.479 122.050 120.570 0.000 0.000 2.202 115 I HA -0.117 4.054 4.170 0.003 0.000 0.242 115 I C 2.395 178.519 176.117 0.013 0.000 1.091 115 I CA 0.982 62.285 61.300 0.005 0.000 1.368 115 I CB -0.423 37.573 38.000 -0.006 0.000 1.058 115 I HN 0.189 nan 8.210 nan 0.000 0.410 116 V N 0.633 120.546 119.914 -0.001 0.000 2.427 116 V HA -0.248 3.874 4.120 0.003 0.000 0.248 116 V C 2.370 178.481 176.094 0.028 0.000 1.051 116 V CA 1.659 63.960 62.300 0.001 0.000 1.048 116 V CB -0.705 31.100 31.823 -0.031 0.000 0.666 116 V HN 0.351 nan 8.190 nan 0.000 0.456 117 K N 1.076 121.491 120.400 0.025 0.000 2.113 117 K HA -0.189 4.133 4.320 0.003 0.000 0.208 117 K C 2.340 178.968 176.600 0.047 0.000 1.047 117 K CA 1.797 58.106 56.287 0.037 0.000 0.928 117 K CB -0.366 32.151 32.500 0.029 0.000 0.716 117 K HN 0.644 nan 8.250 nan 0.000 0.446 118 S N 0.643 116.369 115.700 0.043 0.000 2.474 118 S HA -0.054 4.418 4.470 0.003 0.000 0.235 118 S C 1.669 176.307 174.600 0.063 0.000 0.997 118 S CA 0.726 58.952 58.200 0.044 0.000 0.949 118 S CB -0.276 62.945 63.200 0.035 0.000 0.766 118 S HN 0.220 nan 8.310 nan 0.000 0.517 119 L N 0.856 122.139 121.223 0.099 0.000 2.591 119 L HA 0.245 4.586 4.340 0.003 0.000 0.228 119 L C 2.543 179.531 176.870 0.197 0.000 1.133 119 L CA 0.469 55.416 54.840 0.177 0.000 0.880 119 L CB -0.453 41.778 42.059 0.287 0.000 1.033 119 L HN 0.395 nan 8.230 nan 0.000 0.450 120 E N 1.552 121.829 120.200 0.128 0.000 2.097 120 E HA -0.224 4.127 4.350 0.003 0.000 0.196 120 E C -0.682 175.959 176.600 0.069 0.000 1.000 120 E CA 1.496 57.967 56.400 0.118 0.000 0.804 120 E CB -0.405 29.346 29.700 0.085 0.000 0.740 120 E HN 0.329 nan 8.360 nan 0.000 0.454 121 P HA -0.037 nan 4.420 nan 0.000 0.225 121 P C 0.698 177.915 177.300 -0.139 0.000 1.148 121 P CA 1.067 64.141 63.100 -0.043 0.000 0.779 121 P CB 0.237 31.916 31.700 -0.036 0.000 0.780 122 S N -2.080 113.491 115.700 -0.215 0.000 2.548 122 S HA 0.217 4.688 4.470 0.003 0.000 0.215 122 S C 0.195 174.229 174.600 -0.944 0.000 0.976 122 S CA 0.263 58.120 58.200 -0.573 0.000 0.908 122 S CB -0.235 62.547 63.200 -0.697 0.000 0.781 122 S HN 0.018 nan 8.310 nan 0.000 0.519 123 F N -0.883 119.017 119.950 -0.083 0.000 2.599 123 F HA 0.577 5.105 4.527 0.003 0.000 0.311 123 F C 1.144 176.886 175.800 -0.097 0.000 1.076 123 F CA -1.168 56.776 58.000 -0.094 0.000 0.937 123 F CB 0.972 39.935 39.000 -0.062 0.000 1.282 123 F HN -0.091 nan 8.300 nan 0.000 0.460 124 G N -0.051 108.812 108.800 0.105 0.000 2.777 124 G HA2 0.455 4.417 3.960 0.003 0.000 0.211 124 G HA3 0.455 4.417 3.960 0.003 0.000 0.211 124 G C 0.238 175.225 174.900 0.145 0.000 1.149 124 G CA 0.446 45.606 45.100 0.099 0.000 0.785 124 G HN 0.994 nan 8.290 nan 0.000 0.536 125 G N -0.523 108.342 108.800 0.107 0.000 2.667 125 G HA2 0.470 4.432 3.960 0.003 0.000 0.294 125 G HA3 0.470 4.432 3.960 0.003 0.000 0.294 125 G C -1.686 173.188 174.900 -0.045 0.000 1.467 125 G CA -0.671 44.455 45.100 0.045 0.000 0.852 125 G HN -0.009 nan 8.290 nan 0.000 0.521 126 I N 1.501 122.050 120.570 -0.035 0.000 2.436 126 I HA 0.355 4.527 4.170 0.003 0.000 0.289 126 I C -0.514 175.587 176.117 -0.027 0.000 1.010 126 I CA -0.754 60.484 61.300 -0.103 0.000 1.098 126 I CB 1.772 39.734 38.000 -0.064 0.000 1.266 126 I HN 0.610 nan 8.210 nan 0.000 0.434 127 N N 7.655 126.308 118.700 -0.078 0.000 2.558 127 N HA 0.386 5.128 4.740 0.003 0.000 0.242 127 N C -1.052 174.444 175.510 -0.024 0.000 0.979 127 N CA -0.522 52.559 53.050 0.051 0.000 0.931 127 N CB 1.048 39.589 38.487 0.090 0.000 1.122 127 N HN 0.500 nan 8.380 nan 0.000 0.508 128 L N 2.194 123.395 121.223 -0.037 0.000 2.380 128 L HA 0.250 4.592 4.340 0.003 0.000 0.273 128 L C 0.144 176.952 176.870 -0.103 0.000 1.138 128 L CA 0.118 54.851 54.840 -0.180 0.000 0.832 128 L CB 0.793 42.640 42.059 -0.353 0.000 1.124 128 L HN 0.606 nan 8.230 nan 0.000 0.454 129 E N 1.882 121.995 120.200 -0.144 0.000 2.304 129 E HA 0.242 4.594 4.350 0.003 0.000 0.277 129 E C -1.285 175.285 176.600 -0.051 0.000 0.898 129 E CA -0.498 55.895 56.400 -0.013 0.000 0.764 129 E CB 1.163 30.844 29.700 -0.031 0.000 1.216 129 E HN 0.478 nan 8.360 nan 0.000 0.419 130 D N 2.467 122.900 120.400 0.055 0.000 2.699 130 D HA -0.183 4.459 4.640 0.003 0.000 0.239 130 D C -0.811 175.453 176.300 -0.060 0.000 1.136 130 D CA 1.103 55.102 54.000 -0.000 0.000 0.668 130 D CB -1.198 39.583 40.800 -0.032 0.000 1.060 130 D HN 0.435 nan 8.370 nan 0.000 0.429 131 I N 0.156 120.671 120.570 -0.092 0.000 2.378 131 I HA 0.429 4.600 4.170 0.003 0.000 0.291 131 I C 1.520 177.558 176.117 -0.131 0.000 0.992 131 I CA -0.819 60.381 61.300 -0.167 0.000 1.154 131 I CB 1.895 39.709 38.000 -0.309 0.000 1.315 131 I HN 0.062 nan 8.210 nan 0.000 0.448 132 G N 4.083 112.806 108.800 -0.129 0.000 2.594 132 G HA2 0.473 4.435 3.960 0.003 0.000 0.243 132 G HA3 0.473 4.435 3.960 0.003 0.000 0.243 132 G C -0.128 174.635 174.900 -0.228 0.000 1.229 132 G CA -0.283 44.735 45.100 -0.137 0.000 0.843 132 G HN 0.757 nan 8.290 nan 0.000 0.578 133 A N 1.773 124.434 122.820 -0.266 0.000 2.293 133 A HA 0.702 5.024 4.320 0.003 0.000 0.302 133 A C -0.678 176.778 177.584 -0.214 0.000 1.119 133 A CA -1.191 50.591 52.037 -0.426 0.000 0.823 133 A CB 1.059 19.777 19.000 -0.471 0.000 1.097 133 A HN 0.578 nan 8.150 nan 0.000 0.491 134 P HA 0.013 nan 4.420 nan 0.000 0.255 134 P C 0.820 177.948 177.300 -0.286 0.000 1.248 134 P CA 0.278 63.227 63.100 -0.252 0.000 0.807 134 P CB 0.170 31.943 31.700 0.122 0.000 1.150 135 K N 0.813 121.095 120.400 -0.196 0.000 2.209 135 K HA -0.144 4.178 4.320 0.003 0.000 0.204 135 K C 1.819 178.291 176.600 -0.215 0.000 1.048 135 K CA 1.756 57.961 56.287 -0.137 0.000 0.940 135 K CB -1.280 31.163 32.500 -0.095 0.000 0.729 135 K HN 0.265 nan 8.250 nan 0.000 0.451 136 C N -0.359 118.719 119.300 -0.370 0.000 2.437 136 C HA 0.106 4.567 4.460 0.003 0.000 0.283 136 C C 2.127 176.934 174.990 -0.305 0.000 1.424 136 C CA -0.526 58.282 59.018 -0.351 0.000 1.782 136 C CB -1.420 26.114 27.740 -0.343 0.000 1.833 136 C HN 0.297 nan 8.230 nan 0.000 0.532 137 F N 1.643 121.417 119.950 -0.293 0.000 2.084 137 F HA 0.061 4.589 4.527 0.003 0.000 0.296 137 F C 2.965 178.684 175.800 -0.136 0.000 1.111 137 F CA 1.730 59.520 58.000 -0.350 0.000 1.224 137 F CB -0.910 37.519 39.000 -0.952 0.000 0.991 137 F HN 0.070 nan 8.300 nan 0.000 0.471 138 R N 0.215 120.778 120.500 0.106 0.000 2.096 138 R HA -0.115 4.227 4.340 0.003 0.000 0.235 138 R C 2.269 178.600 176.300 0.051 0.000 1.127 138 R CA 1.344 57.516 56.100 0.120 0.000 0.968 138 R CB -0.501 29.875 30.300 0.125 0.000 0.861 138 R HN 0.285 nan 8.270 nan 0.000 0.440 139 I N 0.345 120.909 120.570 -0.009 0.000 2.179 139 I HA -0.299 3.873 4.170 0.003 0.000 0.242 139 I C 2.258 178.363 176.117 -0.020 0.000 1.088 139 I CA 0.829 62.106 61.300 -0.038 0.000 1.357 139 I CB -0.276 37.663 38.000 -0.102 0.000 1.051 139 I HN 0.190 nan 8.210 nan 0.000 0.409 140 L N 0.666 121.882 121.223 -0.012 0.000 2.012 140 L HA -0.274 4.067 4.340 0.003 0.000 0.210 140 L C 2.570 179.481 176.870 0.068 0.000 1.073 140 L CA 1.926 56.785 54.840 0.032 0.000 0.748 140 L CB -0.885 41.221 42.059 0.079 0.000 0.891 140 L HN 0.278 nan 8.230 nan 0.000 0.431 141 Q N -0.838 119.016 119.800 0.090 0.000 2.050 141 Q HA -0.212 4.130 4.340 0.003 0.000 0.202 141 Q C 2.299 178.344 176.000 0.075 0.000 0.980 141 Q CA 1.433 57.296 55.803 0.099 0.000 0.840 141 Q CB -0.038 28.773 28.738 0.123 0.000 0.898 141 Q HN 0.484 nan 8.270 nan 0.000 0.424 142 R N 0.162 120.699 120.500 0.061 0.000 2.073 142 R HA -0.072 4.270 4.340 0.003 0.000 0.234 142 R C 2.473 178.798 176.300 0.043 0.000 1.134 142 R CA 0.932 57.061 56.100 0.048 0.000 0.952 142 R CB -0.659 29.664 30.300 0.038 0.000 0.850 142 R HN 0.351 nan 8.270 nan 0.000 0.433 143 L N 0.886 122.131 121.223 0.036 0.000 2.056 143 L HA -0.140 4.202 4.340 0.003 0.000 0.207 143 L C 2.542 179.442 176.870 0.051 0.000 1.078 143 L CA 1.535 56.396 54.840 0.034 0.000 0.749 143 L CB -0.531 41.537 42.059 0.016 0.000 0.901 143 L HN 0.217 nan 8.230 nan 0.000 0.433 144 S N -0.795 114.943 115.700 0.063 0.000 2.402 144 S HA -0.178 4.294 4.470 0.003 0.000 0.229 144 S C 1.749 176.390 174.600 0.069 0.000 1.021 144 S CA 0.927 59.174 58.200 0.077 0.000 0.974 144 S CB -0.293 62.965 63.200 0.097 0.000 0.800 144 S HN 0.419 nan 8.310 nan 0.000 0.484 145 E N 1.431 121.668 120.200 0.063 0.000 2.072 145 E HA -0.006 4.345 4.350 0.003 0.000 0.191 145 E C 0.816 177.445 176.600 0.049 0.000 0.985 145 E CA 0.815 57.248 56.400 0.055 0.000 0.801 145 E CB 0.123 29.854 29.700 0.052 0.000 0.750 145 E HN 0.682 nan 8.360 nan 0.000 0.452 149 I N -2.941 117.700 120.570 0.118 0.000 2.785 149 I HA 0.780 4.952 4.170 0.003 0.000 0.302 149 I C -2.570 173.615 176.117 0.114 0.000 1.069 149 I CA -2.407 58.976 61.300 0.139 0.000 1.045 149 I CB 1.912 40.004 38.000 0.153 0.000 1.236 149 I HN -0.263 nan 8.210 nan 0.000 0.429 150 P HA 0.165 nan 4.420 nan 0.000 0.271 150 P C -0.808 176.565 177.300 0.121 0.000 1.218 150 P CA -0.085 63.085 63.100 0.117 0.000 0.780 150 P CB 1.446 33.215 31.700 0.114 0.000 0.901 151 V N 3.571 123.572 119.914 0.145 0.000 2.577 151 V HA 0.478 4.600 4.120 0.003 0.000 0.303 151 V C -0.618 175.628 176.094 0.252 0.000 1.042 151 V CA -0.437 61.953 62.300 0.150 0.000 0.872 151 V CB 1.505 33.386 31.823 0.096 0.000 0.998 151 V HN 0.494 nan 8.190 nan 0.000 0.423 152 F N 3.599 123.597 119.950 0.079 0.000 2.547 152 F HA 0.558 5.087 4.527 0.003 0.000 0.316 152 F C -0.576 175.314 175.800 0.150 0.000 1.121 152 F CA -0.488 57.586 58.000 0.123 0.000 0.911 152 F CB 1.670 40.754 39.000 0.139 0.000 1.179 152 F HN 0.657 nan 8.300 nan 0.000 0.443 153 H N 5.218 123.981 119.070 -0.511 0.000 2.685 153 H HA 0.233 4.791 4.556 0.003 0.000 0.307 153 H C 0.135 175.028 175.328 -0.725 0.000 1.017 153 H CA -0.538 55.233 56.048 -0.462 0.000 1.237 153 H CB 1.120 30.725 29.762 -0.261 0.000 1.409 153 H HN 0.816 nan 8.280 nan 0.000 0.488 154 D N 3.247 123.334 120.400 -0.521 0.000 2.160 154 D HA -0.240 4.401 4.640 0.003 0.000 0.189 154 D C 1.175 177.200 176.300 -0.459 0.000 1.003 154 D CA 2.005 55.745 54.000 -0.433 0.000 0.846 154 D CB 0.260 40.984 40.800 -0.127 0.000 0.949 154 D HN 0.681 nan 8.370 nan 0.000 0.446 155 D N -0.179 119.870 120.400 -0.585 0.000 2.263 155 D HA -0.129 4.512 4.640 0.003 0.000 0.208 155 D C 1.916 177.941 176.300 -0.458 0.000 0.971 155 D CA 0.799 54.516 54.000 -0.472 0.000 0.867 155 D CB 0.031 40.562 40.800 -0.450 0.000 0.929 155 D HN 0.469 nan 8.370 nan 0.000 0.492 156 Q N 0.152 119.581 119.800 -0.619 0.000 2.123 156 Q HA -0.005 4.337 4.340 0.003 0.000 0.193 156 Q C 2.183 178.044 176.000 -0.231 0.000 0.981 156 Q CA 0.542 56.162 55.803 -0.307 0.000 0.833 156 Q CB 0.003 28.618 28.738 -0.205 0.000 0.914 156 Q HN 0.219 nan 8.270 nan 0.000 0.484 157 Q N -0.005 119.609 119.800 -0.310 0.000 2.163 157 Q HA 0.015 4.357 4.340 0.003 0.000 0.198 157 Q C 2.048 177.993 176.000 -0.091 0.000 0.954 157 Q CA 1.008 56.721 55.803 -0.151 0.000 0.851 157 Q CB -0.058 28.653 28.738 -0.045 0.000 0.928 157 Q HN 0.411 nan 8.270 nan 0.000 0.459 158 G N 0.504 109.229 108.800 -0.125 0.000 2.414 158 G HA2 -0.230 3.731 3.960 0.003 0.000 0.215 158 G HA3 -0.230 3.731 3.960 0.003 0.000 0.215 158 G C 1.410 176.293 174.900 -0.028 0.000 1.188 158 G CA 1.327 46.515 45.100 0.146 0.000 0.783 158 G HN 0.237 nan 8.290 nan 0.000 0.537 159 T N 1.796 116.282 114.554 -0.113 0.000 2.720 159 T HA -0.021 4.331 4.350 0.003 0.000 0.268 159 T C 2.789 177.376 174.700 -0.188 0.000 1.037 159 T CA 1.570 63.596 62.100 -0.124 0.000 1.144 159 T CB -0.377 68.415 68.868 -0.127 0.000 0.864 159 T HN 0.368 nan 8.240 nan 0.000 0.444 160 A N 0.882 123.515 122.820 -0.311 0.000 1.933 160 A HA -0.035 4.287 4.320 0.003 0.000 0.218 160 A C 2.591 179.774 177.584 -0.669 0.000 1.175 160 A CA 1.254 52.945 52.037 -0.578 0.000 0.628 160 A CB -0.975 17.460 19.000 -0.943 0.000 0.814 160 A HN 0.356 nan 8.150 nan 0.000 0.444 161 V N -0.408 119.216 119.914 -0.482 0.000 2.295 161 V HA -0.225 3.897 4.120 0.003 0.000 0.246 161 V C 2.583 178.620 176.094 -0.095 0.000 1.049 161 V CA 2.091 64.260 62.300 -0.217 0.000 1.024 161 V CB -0.688 31.130 31.823 -0.008 0.000 0.648 161 V HN 0.382 nan 8.190 nan 0.000 0.447 162 V N -0.533 119.331 119.914 -0.083 0.000 2.358 162 V HA -0.178 3.944 4.120 0.003 0.000 0.246 162 V C 2.398 178.464 176.094 -0.047 0.000 1.047 162 V CA 1.583 63.848 62.300 -0.059 0.000 1.035 162 V CB -0.341 31.440 31.823 -0.070 0.000 0.658 162 V HN 0.394 nan 8.190 nan 0.000 0.452 163 V N -0.037 119.843 119.914 -0.056 0.000 2.343 163 V HA -0.247 3.875 4.120 0.003 0.000 0.247 163 V C 2.584 178.770 176.094 0.153 0.000 1.051 163 V CA 2.358 64.679 62.300 0.036 0.000 1.036 163 V CB -0.648 31.187 31.823 0.021 0.000 0.654 163 V HN 0.554 nan 8.190 nan 0.000 0.451 164 S N 0.103 115.839 115.700 0.059 0.000 2.356 164 S HA -0.165 4.307 4.470 0.003 0.000 0.223 164 S C 2.226 176.958 174.600 0.220 0.000 1.032 164 S CA 1.444 59.732 58.200 0.146 0.000 1.005 164 S CB -0.486 62.786 63.200 0.120 0.000 0.867 164 S HN 0.658 nan 8.310 nan 0.000 0.449 165 A N 1.602 124.501 122.820 0.132 0.000 1.902 165 A HA 0.107 4.429 4.320 0.003 0.000 0.217 165 A C 2.364 180.031 177.584 0.138 0.000 1.181 165 A CA 1.723 53.829 52.037 0.114 0.000 0.623 165 A CB -1.136 17.895 19.000 0.052 0.000 0.818 165 A HN 0.511 nan 8.150 nan 0.000 0.443 166 A N -0.983 121.915 122.820 0.130 0.000 1.908 166 A HA -0.089 4.233 4.320 0.003 0.000 0.218 166 A C 2.070 179.921 177.584 0.444 0.000 1.181 166 A CA 1.725 53.844 52.037 0.138 0.000 0.627 166 A CB -0.766 18.133 19.000 -0.167 0.000 0.818 166 A HN 0.781 nan 8.150 nan 0.000 0.445 167 F N 0.649 120.843 119.950 0.407 0.000 2.102 167 F HA -0.141 4.388 4.527 0.004 0.000 0.298 167 F C 1.880 177.762 175.800 0.137 0.000 1.105 167 F CA 1.769 59.941 58.000 0.286 0.000 1.239 167 F CB -0.364 38.663 39.000 0.044 0.000 0.991 167 F HN 0.143 nan 8.300 nan 0.000 0.474 168 L N 0.334 121.621 121.223 0.107 0.000 2.042 168 L HA -0.292 4.050 4.340 0.003 0.000 0.210 168 L C 2.257 179.095 176.870 -0.054 0.000 1.076 168 L CA 1.570 56.379 54.840 -0.053 0.000 0.749 168 L CB -0.935 41.174 42.059 0.085 0.000 0.893 168 L HN 0.204 nan 8.230 nan 0.000 0.432 169 N N 0.004 118.729 118.700 0.040 0.000 2.171 169 N HA -0.097 4.645 4.740 0.003 0.000 0.184 169 N C 1.883 177.438 175.510 0.075 0.000 1.021 169 N CA 1.426 54.506 53.050 0.051 0.000 0.854 169 N CB -0.338 38.184 38.487 0.058 0.000 0.994 169 N HN 0.291 nan 8.380 nan 0.000 0.426 170 A N 0.979 123.886 122.820 0.145 0.000 1.908 170 A HA -0.117 4.204 4.320 0.003 0.000 0.218 170 A C 2.223 179.915 177.584 0.180 0.000 1.181 170 A CA 1.094 53.258 52.037 0.213 0.000 0.627 170 A CB -0.812 18.449 19.000 0.436 0.000 0.818 170 A HN 0.256 nan 8.150 nan 0.000 0.445 171 L N 0.073 121.311 121.223 0.026 0.000 2.042 171 L HA -0.177 4.165 4.340 0.003 0.000 0.210 171 L C 2.351 179.238 176.870 0.027 0.000 1.076 171 L CA 2.711 57.545 54.840 -0.010 0.000 0.749 171 L CB -0.526 41.256 42.059 -0.461 0.000 0.893 171 L HN 0.495 nan 8.230 nan 0.000 0.432 172 K N -0.564 119.840 120.400 0.007 0.000 2.032 172 K HA -0.210 4.112 4.320 0.003 0.000 0.209 172 K C 2.112 178.755 176.600 0.073 0.000 1.048 172 K CA 2.119 58.424 56.287 0.031 0.000 0.927 172 K CB -0.335 32.180 32.500 0.025 0.000 0.712 172 K HN 0.422 nan 8.250 nan 0.000 0.441 173 L N 0.358 121.652 121.223 0.119 0.000 2.083 173 L HA -0.160 4.182 4.340 0.003 0.000 0.209 173 L C 2.490 179.507 176.870 0.245 0.000 1.083 173 L CA 1.379 56.337 54.840 0.196 0.000 0.752 173 L CB -0.519 41.678 42.059 0.229 0.000 0.899 173 L HN 0.280 nan 8.230 nan 0.000 0.433 174 T N -1.016 113.672 114.554 0.224 0.000 2.881 174 T HA -0.168 4.183 4.350 0.003 0.000 0.270 174 T C 0.812 175.505 174.700 -0.013 0.000 1.068 174 T CA 1.006 63.148 62.100 0.069 0.000 1.131 174 T CB -0.115 68.814 68.868 0.101 0.000 0.871 174 T HN 0.424 nan 8.240 nan 0.000 0.479 175 E N -0.321 119.894 120.200 0.024 0.000 3.070 175 E HA -0.161 4.191 4.350 0.003 0.000 0.285 175 E C -0.155 176.449 176.600 0.005 0.000 0.972 175 E CA 0.516 56.919 56.400 0.006 0.000 0.915 175 E CB -0.871 28.820 29.700 -0.014 0.000 1.466 175 E HN 0.500 nan 8.360 nan 0.000 0.432 176 K N 0.584 120.998 120.400 0.024 0.000 2.106 176 K HA 0.416 4.738 4.320 0.003 0.000 0.246 176 K C -0.028 176.595 176.600 0.038 0.000 0.987 176 K CA -0.616 55.692 56.287 0.036 0.000 0.904 176 K CB 1.005 33.549 32.500 0.074 0.000 1.071 176 K HN -0.093 nan 8.250 nan 0.000 0.453 177 K N 1.595 122.018 120.400 0.039 0.000 2.201 177 K HA 0.172 4.494 4.320 0.003 0.000 0.278 177 K C 0.937 177.565 176.600 0.047 0.000 1.027 177 K CA -0.192 56.115 56.287 0.033 0.000 0.909 177 K CB 1.184 33.700 32.500 0.026 0.000 1.062 177 K HN 0.538 nan 8.250 nan 0.000 0.465 178 I N 2.732 123.327 120.570 0.043 0.000 2.286 178 I HA -0.255 3.917 4.170 0.003 0.000 0.248 178 I C 2.187 178.345 176.117 0.069 0.000 1.115 178 I CA 1.541 62.883 61.300 0.071 0.000 1.392 178 I CB 0.162 38.212 38.000 0.084 0.000 1.065 178 I HN 0.720 nan 8.210 nan 0.000 0.418 179 E N 0.759 120.985 120.200 0.044 0.000 2.478 179 E HA -0.218 4.133 4.350 0.003 0.000 0.198 179 E C 1.064 177.684 176.600 0.033 0.000 1.046 179 E CA 1.011 57.429 56.400 0.031 0.000 0.870 179 E CB -0.226 29.486 29.700 0.019 0.000 0.818 179 E HN 0.674 nan 8.360 nan 0.000 0.527 180 E N 0.680 120.907 120.200 0.046 0.000 2.490 180 E HA 0.091 4.443 4.350 0.003 0.000 0.209 180 E C 0.684 177.325 176.600 0.068 0.000 0.971 180 E CA 0.195 56.623 56.400 0.046 0.000 0.988 180 E CB 1.154 30.877 29.700 0.039 0.000 1.029 180 E HN 0.185 nan 8.360 nan 0.000 0.496 181 V N 0.481 120.455 119.914 0.101 0.000 2.732 181 V HA 0.255 4.377 4.120 0.003 0.000 0.297 181 V C 0.007 176.178 176.094 0.128 0.000 1.060 181 V CA -0.793 61.601 62.300 0.156 0.000 1.038 181 V CB 1.262 33.253 31.823 0.279 0.000 1.003 181 V HN -0.025 nan 8.190 nan 0.000 0.481 182 K N 3.146 123.632 120.400 0.143 0.000 2.234 182 K HA 0.620 4.942 4.320 0.003 0.000 0.277 182 K C -1.389 175.305 176.600 0.158 0.000 1.038 182 K CA -0.546 55.805 56.287 0.107 0.000 0.888 182 K CB 1.460 34.009 32.500 0.081 0.000 1.091 182 K HN 0.718 nan 8.250 nan 0.000 0.467 183 V N 5.019 124.981 119.914 0.081 0.000 2.409 183 V HA 0.255 4.377 4.120 0.003 0.000 0.291 183 V C -0.420 175.677 176.094 0.006 0.000 1.020 183 V CA -1.022 61.314 62.300 0.060 0.000 0.848 183 V CB 1.627 33.380 31.823 -0.117 0.000 0.990 183 V HN 0.503 nan 8.190 nan 0.000 0.430 184 V N 5.957 125.898 119.914 0.045 0.000 2.383 184 V HA 0.376 4.498 4.120 0.003 0.000 0.275 184 V C -0.024 175.998 176.094 -0.119 0.000 1.036 184 V CA -0.385 61.926 62.300 0.017 0.000 0.889 184 V CB 1.769 33.680 31.823 0.148 0.000 0.985 184 V HN 0.635 nan 8.190 nan 0.000 0.459 185 V N 4.999 124.829 119.914 -0.138 0.000 2.370 185 V HA 0.397 4.518 4.120 0.003 0.000 0.283 185 V C -0.063 175.939 176.094 -0.154 0.000 1.023 185 V CA -0.636 61.541 62.300 -0.206 0.000 0.857 185 V CB 1.558 33.288 31.823 -0.155 0.000 0.985 185 V HN 0.918 nan 8.190 nan 0.000 0.443 186 N N 3.142 121.714 118.700 -0.214 0.000 2.392 186 N HA 0.666 5.408 4.740 0.003 0.000 0.283 186 N C -0.127 175.376 175.510 -0.012 0.000 1.003 186 N CA 0.655 53.683 53.050 -0.037 0.000 0.892 186 N CB 1.594 40.171 38.487 0.150 0.000 1.193 186 N HN 1.101 nan 8.380 nan 0.000 0.487 187 G N 3.480 112.291 108.800 0.018 0.000 2.860 187 G HA2 -0.101 3.860 3.960 0.003 0.000 0.547 187 G HA3 -0.101 3.860 3.960 0.003 0.000 0.547 187 G C -0.676 174.255 174.900 0.052 0.000 1.103 187 G CA -0.674 44.454 45.100 0.047 0.000 1.126 187 G HN 0.513 nan 8.290 nan 0.000 0.490 188 I N 2.790 123.400 120.570 0.066 0.000 2.541 188 I HA 0.331 4.503 4.170 0.003 0.000 0.295 188 I C 1.369 177.684 176.117 0.330 0.000 1.137 188 I CA 0.570 61.952 61.300 0.136 0.000 1.256 188 I CB -0.372 37.602 38.000 -0.043 0.000 1.648 188 I HN 0.493 nan 8.210 nan 0.000 0.570 189 G N 1.691 110.634 108.800 0.239 0.000 2.882 189 G HA2 0.465 4.426 3.960 0.003 0.000 0.164 189 G HA3 0.465 4.426 3.960 0.003 0.000 0.164 189 G C 1.085 176.118 174.900 0.222 0.000 1.429 189 G CA 0.415 45.638 45.100 0.205 0.000 1.059 189 G HN 0.353 nan 8.290 nan 0.000 0.581 190 A N -0.571 122.249 122.820 -0.000 0.000 1.902 190 A HA 0.198 4.520 4.320 0.003 0.000 0.217 190 A C 2.651 180.272 177.584 0.061 0.000 1.181 190 A CA 2.744 54.727 52.037 -0.090 0.000 0.623 190 A CB -0.942 17.910 19.000 -0.246 0.000 0.818 190 A HN 1.109 nan 8.150 nan 0.000 0.443 191 A N -0.679 122.148 122.820 0.012 0.000 1.855 191 A HA 0.256 4.578 4.320 0.003 0.000 0.213 191 A C 2.439 180.060 177.584 0.062 0.000 1.195 191 A CA 1.661 53.696 52.037 -0.002 0.000 0.610 191 A CB -1.416 17.560 19.000 -0.040 0.000 0.837 191 A HN 0.696 nan 8.150 nan 0.000 0.444 192 G N -1.375 107.480 108.800 0.092 0.000 2.446 192 G HA2 -0.319 3.643 3.960 0.003 0.000 0.217 192 G HA3 -0.319 3.643 3.960 0.003 0.000 0.217 192 G C 1.548 176.516 174.900 0.113 0.000 1.168 192 G CA 1.358 46.502 45.100 0.074 0.000 0.771 192 G HN 0.559 nan 8.290 nan 0.000 0.551 193 Y N 1.977 122.331 120.300 0.090 0.000 2.102 193 Y HA -0.225 4.327 4.550 0.003 0.000 0.280 193 Y C 2.700 178.635 175.900 0.057 0.000 1.178 193 Y CA 2.383 60.522 58.100 0.065 0.000 1.146 193 Y CB -0.229 38.280 38.460 0.081 0.000 0.968 193 Y HN 0.190 nan 8.280 nan 0.000 0.504 194 N N 0.028 118.846 118.700 0.197 0.000 2.250 194 N HA -0.121 4.620 4.740 0.003 0.000 0.181 194 N C 1.937 177.502 175.510 0.092 0.000 1.017 194 N CA 1.531 54.666 53.050 0.141 0.000 0.866 194 N CB -0.153 38.448 38.487 0.190 0.000 0.985 194 N HN 0.416 nan 8.380 nan 0.000 0.429 195 I N 0.998 121.566 120.570 -0.005 0.000 2.208 195 I HA -0.240 3.932 4.170 0.003 0.000 0.245 195 I C 2.238 178.321 176.117 -0.056 0.000 1.097 195 I CA 0.823 62.087 61.300 -0.059 0.000 1.363 195 I CB -0.217 37.731 38.000 -0.086 0.000 1.051 195 I HN -0.113 nan 8.210 nan 0.000 0.413 196 V N 0.780 120.642 119.914 -0.086 0.000 2.287 196 V HA -0.331 3.791 4.120 0.003 0.000 0.248 196 V C 2.425 178.449 176.094 -0.118 0.000 1.053 196 V CA 1.961 64.185 62.300 -0.127 0.000 1.027 196 V CB -0.690 31.044 31.823 -0.147 0.000 0.646 196 V HN 0.389 nan 8.190 nan 0.000 0.447 197 K N -1.060 119.266 120.400 -0.124 0.000 2.097 197 K HA -0.133 4.189 4.320 0.003 0.000 0.206 197 K C 2.070 178.641 176.600 -0.048 0.000 1.049 197 K CA 1.538 57.753 56.287 -0.121 0.000 0.933 197 K CB -0.297 32.094 32.500 -0.181 0.000 0.717 197 K HN 0.348 nan 8.250 nan 0.000 0.442 198 F N 1.330 121.204 119.950 -0.126 0.000 2.134 198 F HA -0.137 4.391 4.527 0.002 0.000 0.299 198 F C 2.032 177.755 175.800 -0.128 0.000 1.097 198 F CA 1.131 59.075 58.000 -0.095 0.000 1.264 198 F CB -0.412 38.547 39.000 -0.067 0.000 1.001 198 F HN -0.081 nan 8.300 nan 0.000 0.479 199 L N -0.698 120.516 121.223 -0.014 0.000 2.042 199 L HA -0.249 4.093 4.340 0.003 0.000 0.210 199 L C 2.352 179.144 176.870 -0.130 0.000 1.076 199 L CA 1.125 55.854 54.840 -0.186 0.000 0.749 199 L CB -0.822 41.017 42.059 -0.367 0.000 0.893 199 L HN 0.166 nan 8.230 nan 0.000 0.432 200 L N -0.663 120.493 121.223 -0.111 0.000 2.017 200 L HA -0.227 4.114 4.340 0.003 0.000 0.208 200 L C 2.277 179.097 176.870 -0.083 0.000 1.073 200 L CA 1.136 55.919 54.840 -0.095 0.000 0.745 200 L CB -0.674 41.326 42.059 -0.099 0.000 0.894 200 L HN 0.213 nan 8.230 nan 0.000 0.432 201 D N 0.235 120.573 120.400 -0.104 0.000 2.133 201 D HA -0.192 4.449 4.640 0.003 0.000 0.195 201 D C 2.317 178.578 176.300 -0.065 0.000 0.997 201 D CA 1.317 55.251 54.000 -0.110 0.000 0.840 201 D CB -0.176 40.507 40.800 -0.195 0.000 0.947 201 D HN 0.245 nan 8.370 nan 0.000 0.452 202 L N -1.307 119.895 121.223 -0.036 0.000 2.291 202 L HA 0.047 4.388 4.340 0.003 0.000 0.214 202 L C 1.724 178.608 176.870 0.023 0.000 1.120 202 L CA 1.054 55.904 54.840 0.016 0.000 0.799 202 L CB 0.019 42.123 42.059 0.074 0.000 0.925 202 L HN 0.268 nan 8.230 nan 0.000 0.446 203 G N -1.384 107.416 108.800 -0.000 0.000 2.370 203 G HA2 -0.167 3.794 3.960 0.003 0.000 0.174 203 G HA3 -0.167 3.794 3.960 0.003 0.000 0.174 203 G C 0.086 174.989 174.900 0.005 0.000 1.002 203 G CA -0.290 44.813 45.100 0.005 0.000 0.730 203 G HN -0.021 nan 8.290 nan 0.000 0.497 204 V N 1.683 121.590 119.914 -0.013 0.000 2.655 204 V HA 0.274 4.396 4.120 0.003 0.000 0.300 204 V C 1.364 177.437 176.094 -0.036 0.000 1.044 204 V CA 0.794 63.080 62.300 -0.025 0.000 1.095 204 V CB 1.481 33.237 31.823 -0.113 0.000 0.952 204 V HN 0.324 nan 8.190 nan 0.000 0.485 205 K N 2.388 122.777 120.400 -0.019 0.000 2.367 205 K HA 0.133 4.455 4.320 0.003 0.000 0.198 205 K C 0.625 177.210 176.600 -0.023 0.000 1.132 205 K CA -0.000 56.275 56.287 -0.021 0.000 0.941 205 K CB 0.212 32.707 32.500 -0.008 0.000 1.052 205 K HN 0.508 nan 8.250 nan 0.000 0.507 206 N N 2.062 120.754 118.700 -0.014 0.000 3.083 206 N HA 0.098 4.840 4.740 0.003 0.000 0.260 206 N C -1.377 174.118 175.510 -0.026 0.000 1.163 206 N CA -0.058 52.985 53.050 -0.012 0.000 1.060 206 N CB 0.267 38.758 38.487 0.008 0.000 1.345 206 N HN -0.202 nan 8.380 nan 0.000 0.515 207 V N 2.141 122.025 119.914 -0.051 0.000 2.439 207 V HA 0.375 4.497 4.120 0.003 0.000 0.282 207 V C 0.132 176.194 176.094 -0.054 0.000 1.039 207 V CA -0.738 61.519 62.300 -0.073 0.000 0.913 207 V CB 1.643 33.402 31.823 -0.106 0.000 0.983 207 V HN 0.114 nan 8.190 nan 0.000 0.460 208 V N 4.485 124.372 119.914 -0.045 0.000 2.350 208 V HA 0.685 4.807 4.120 0.003 0.000 0.285 208 V C 0.401 176.470 176.094 -0.042 0.000 1.014 208 V CA -0.576 61.705 62.300 -0.033 0.000 0.831 208 V CB 1.499 33.316 31.823 -0.010 0.000 1.000 208 V HN 0.976 nan 8.190 nan 0.000 0.433 209 A N 5.236 128.025 122.820 -0.051 0.000 2.309 209 A HA 0.875 5.197 4.320 0.003 0.000 0.298 209 A C -0.532 177.020 177.584 -0.054 0.000 1.165 209 A CA -0.385 51.614 52.037 -0.064 0.000 0.821 209 A CB 1.027 19.981 19.000 -0.077 0.000 1.102 209 A HN 0.789 nan 8.150 nan 0.000 0.500 210 V N 2.325 122.210 119.914 -0.049 0.000 2.888 210 V HA 0.559 4.680 4.120 0.003 0.000 0.309 210 V C -0.421 175.656 176.094 -0.030 0.000 1.114 210 V CA -0.711 61.576 62.300 -0.022 0.000 0.940 210 V CB 1.869 33.712 31.823 0.034 0.000 1.021 210 V HN 1.061 nan 8.190 nan 0.000 0.426 211 D N 1.297 121.680 120.400 -0.029 0.000 2.958 211 D HA 0.392 5.034 4.640 0.003 0.000 0.306 211 D C 0.555 176.882 176.300 0.046 0.000 1.226 211 D CA -0.650 53.349 54.000 -0.002 0.000 1.032 211 D CB 1.867 42.618 40.800 -0.081 0.000 1.400 211 D HN 0.225 nan 8.370 nan 0.000 0.587 212 R N 0.303 120.848 120.500 0.075 0.000 2.152 212 R HA 0.000 4.342 4.340 0.003 0.000 0.232 212 R C 1.161 177.501 176.300 0.066 0.000 1.117 212 R CA 0.933 57.080 56.100 0.078 0.000 0.981 212 R CB -0.114 30.238 30.300 0.086 0.000 0.870 212 R HN 0.249 nan 8.270 nan 0.000 0.451 213 K N 0.169 120.606 120.400 0.062 0.000 2.437 213 K HA 0.203 4.524 4.320 0.003 0.000 0.205 213 K C 0.427 177.048 176.600 0.035 0.000 1.026 213 K CA 0.471 56.788 56.287 0.051 0.000 1.153 213 K CB 0.927 33.462 32.500 0.058 0.000 0.863 213 K HN 0.289 nan 8.250 nan 0.000 0.502 214 G N 1.300 110.118 108.800 0.029 0.000 2.422 214 G HA2 -0.179 3.783 3.960 0.003 0.000 0.607 214 G HA3 -0.179 3.783 3.960 0.003 0.000 0.607 214 G C -0.574 174.326 174.900 -0.000 0.000 1.270 214 G CA -1.070 44.038 45.100 0.013 0.000 0.992 214 G HN 0.105 nan 8.290 nan 0.000 0.499 215 I N 0.477 121.042 120.570 -0.008 0.000 2.683 215 I HA 0.117 4.288 4.170 0.003 0.000 0.286 215 I C 0.579 176.685 176.117 -0.019 0.000 1.175 215 I CA -0.244 61.046 61.300 -0.017 0.000 1.429 215 I CB 0.380 38.369 38.000 -0.018 0.000 1.371 215 I HN 0.347 nan 8.210 nan 0.000 0.569 216 L N 7.753 128.957 121.223 -0.033 0.000 2.369 216 L HA 0.226 4.568 4.340 0.003 0.000 0.279 216 L C 0.234 177.096 176.870 -0.014 0.000 1.108 216 L CA 0.627 55.451 54.840 -0.028 0.000 0.852 216 L CB -0.324 41.702 42.059 -0.055 0.000 1.169 216 L HN 0.532 nan 8.230 nan 0.000 0.452 217 N N 2.601 121.300 118.700 -0.002 0.000 2.572 217 N HA 0.086 4.828 4.740 0.003 0.000 0.287 217 N C 0.593 176.106 175.510 0.006 0.000 1.136 217 N CA -0.286 52.763 53.050 -0.002 0.000 0.900 217 N CB 1.183 39.667 38.487 -0.005 0.000 1.484 217 N HN 0.634 nan 8.380 nan 0.000 0.526 218 E N 2.006 122.209 120.200 0.005 0.000 2.169 218 E HA -0.258 4.094 4.350 0.003 0.000 0.202 218 E C 0.519 177.122 176.600 0.006 0.000 1.016 218 E CA 1.743 58.147 56.400 0.007 0.000 0.817 218 E CB 0.142 29.844 29.700 0.002 0.000 0.736 218 E HN 0.636 nan 8.360 nan 0.000 0.462 219 N N 0.562 119.263 118.700 0.003 0.000 2.381 219 N HA -0.078 4.664 4.740 0.003 0.000 0.182 219 N C -0.363 175.149 175.510 0.004 0.000 1.025 219 N CA 0.753 53.804 53.050 0.002 0.000 0.888 219 N CB 0.241 38.727 38.487 -0.001 0.000 0.965 219 N HN 0.100 nan 8.380 nan 0.000 0.438 220 D N 0.530 120.934 120.400 0.007 0.000 2.477 220 D HA 0.089 4.730 4.640 0.003 0.000 0.239 220 D C -1.821 174.489 176.300 0.017 0.000 1.102 220 D CA -1.489 52.517 54.000 0.010 0.000 0.901 220 D CB 1.511 42.316 40.800 0.008 0.000 1.026 220 D HN 0.150 nan 8.370 nan 0.000 0.515 221 P HA -0.116 nan 4.420 nan 0.000 0.222 221 P C 1.144 178.464 177.300 0.033 0.000 1.153 221 P CA 0.678 63.792 63.100 0.023 0.000 0.798 221 P CB 0.758 32.469 31.700 0.017 0.000 0.796 222 E N 0.503 120.721 120.200 0.030 0.000 2.136 222 E HA -0.193 4.159 4.350 0.003 0.000 0.202 222 E C 1.860 178.492 176.600 0.053 0.000 1.019 222 E CA 2.241 58.663 56.400 0.037 0.000 0.819 222 E CB -1.596 28.121 29.700 0.030 0.000 0.739 222 E HN 0.450 nan 8.360 nan 0.000 0.458 223 T N -2.211 112.374 114.554 0.051 0.000 3.113 223 T HA -0.019 4.332 4.350 0.003 0.000 0.263 223 T C 1.093 175.859 174.700 0.111 0.000 1.143 223 T CA 0.170 62.307 62.100 0.062 0.000 1.090 223 T CB -0.354 68.532 68.868 0.031 0.000 0.922 223 T HN -0.006 nan 8.240 nan 0.000 0.521 224 C N 2.619 121.991 119.300 0.120 0.000 2.317 224 C HA 0.507 4.969 4.460 0.003 0.000 0.306 224 C C 1.744 176.815 174.990 0.135 0.000 1.087 224 C CA -1.067 58.053 59.018 0.171 0.000 1.529 224 C CB -0.761 27.045 27.740 0.111 0.000 1.880 224 C HN 0.526 nan 8.230 nan 0.000 0.417 225 L N 2.027 123.370 121.223 0.201 0.000 2.240 225 L HA 0.028 4.370 4.340 0.003 0.000 0.211 225 L C 0.738 177.555 176.870 -0.088 0.000 1.106 225 L CA 1.268 56.135 54.840 0.044 0.000 0.793 225 L CB -0.541 41.564 42.059 0.077 0.000 0.927 225 L HN 0.776 nan 8.230 nan 0.000 0.446 226 N N -2.343 116.259 118.700 -0.163 0.000 2.972 226 N HA 0.092 4.833 4.740 0.003 0.000 0.262 226 N C 0.303 175.780 175.510 -0.055 0.000 1.478 226 N CA -0.678 52.321 53.050 -0.085 0.000 0.841 226 N CB 0.421 38.888 38.487 -0.033 0.000 1.512 226 N HN -0.048 nan 8.380 nan 0.000 0.548 227 E N -0.907 119.225 120.200 -0.112 0.000 2.187 227 E HA -0.329 4.022 4.350 0.003 0.000 0.199 227 E C 0.529 176.988 176.600 -0.235 0.000 1.004 227 E CA 1.698 57.968 56.400 -0.216 0.000 0.813 227 E CB -0.670 28.811 29.700 -0.363 0.000 0.736 227 E HN 0.600 nan 8.360 nan 0.000 0.468 228 Y N 0.445 120.709 120.300 -0.060 0.000 2.337 228 Y HA -0.024 4.528 4.550 0.003 0.000 0.293 228 Y C 2.194 178.197 175.900 0.172 0.000 1.123 228 Y CA 1.299 59.357 58.100 -0.069 0.000 1.201 228 Y CB -0.301 37.877 38.460 -0.470 0.000 1.011 228 Y HN 0.193 nan 8.280 nan 0.000 0.545 229 H N -1.368 117.793 119.070 0.151 0.000 2.363 229 H HA -0.140 4.418 4.556 0.003 0.000 0.301 229 H C 2.028 177.394 175.328 0.063 0.000 1.074 229 H CA 0.854 56.971 56.048 0.116 0.000 1.354 229 H CB -0.012 29.808 29.762 0.098 0.000 1.397 229 H HN 0.198 nan 8.280 nan 0.000 0.516 230 L N 1.455 122.775 121.223 0.162 0.000 2.042 230 L HA -0.186 4.156 4.340 0.003 0.000 0.210 230 L C 2.389 179.288 176.870 0.048 0.000 1.076 230 L CA 1.678 56.559 54.840 0.069 0.000 0.749 230 L CB -0.465 41.606 42.059 0.019 0.000 0.893 230 L HN 0.255 nan 8.230 nan 0.000 0.432 231 E N -0.581 119.651 120.200 0.053 0.000 2.085 231 E HA -0.246 4.106 4.350 0.003 0.000 0.194 231 E C 2.161 178.785 176.600 0.039 0.000 0.994 231 E CA 1.532 57.958 56.400 0.044 0.000 0.801 231 E CB -0.014 29.737 29.700 0.086 0.000 0.743 231 E HN 0.455 nan 8.360 nan 0.000 0.453 232 I N 1.153 121.769 120.570 0.077 0.000 2.226 232 I HA -0.214 3.958 4.170 0.003 0.000 0.245 232 I C 2.605 178.717 176.117 -0.009 0.000 1.100 232 I CA 1.242 62.549 61.300 0.011 0.000 1.374 232 I CB -1.631 36.389 38.000 0.033 0.000 1.057 232 I HN 0.119 nan 8.210 nan 0.000 0.413 233 A N 0.784 123.611 122.820 0.013 0.000 1.978 233 A HA -0.212 4.110 4.320 0.003 0.000 0.220 233 A C 2.427 180.005 177.584 -0.010 0.000 1.170 233 A CA 1.472 53.509 52.037 -0.001 0.000 0.636 233 A CB -0.600 18.407 19.000 0.013 0.000 0.810 233 A HN 0.361 nan 8.150 nan 0.000 0.448 234 R N -0.455 120.041 120.500 -0.008 0.000 2.236 234 R HA 0.084 4.426 4.340 0.003 0.000 0.208 234 R C 1.337 177.622 176.300 -0.025 0.000 1.036 234 R CA 1.265 57.356 56.100 -0.015 0.000 1.001 234 R CB -0.252 30.040 30.300 -0.013 0.000 0.896 234 R HN 0.812 nan 8.270 nan 0.000 0.464 235 I N -2.234 118.315 120.570 -0.035 0.000 3.927 235 I HA 0.270 4.441 4.170 0.003 0.000 0.332 235 I C -0.165 175.922 176.117 -0.051 0.000 1.485 235 I CA -0.458 60.814 61.300 -0.046 0.000 1.131 235 I CB 0.457 38.419 38.000 -0.063 0.000 1.092 235 I HN -0.145 nan 8.210 nan 0.000 0.410 236 T N -2.893 111.635 114.554 -0.043 0.000 2.831 236 T HA 0.416 4.768 4.350 0.003 0.000 0.287 236 T C 0.199 174.879 174.700 -0.033 0.000 1.070 236 T CA -0.757 61.316 62.100 -0.045 0.000 1.010 236 T CB 1.207 70.044 68.868 -0.052 0.000 1.264 236 T HN 0.123 nan 8.240 nan 0.000 0.532 237 N N 1.620 120.301 118.700 -0.032 0.000 2.671 237 N HA -0.100 4.642 4.740 0.003 0.000 0.261 237 N C -1.568 173.931 175.510 -0.019 0.000 1.053 237 N CA 0.538 53.574 53.050 -0.023 0.000 0.732 237 N CB -0.681 37.793 38.487 -0.022 0.000 0.887 237 N HN 0.517 nan 8.380 nan 0.000 0.546 238 P HA -0.150 nan 4.420 nan 0.000 0.216 238 P C 0.726 178.019 177.300 -0.011 0.000 1.150 238 P CA 1.288 64.379 63.100 -0.015 0.000 0.837 238 P CB 0.114 31.806 31.700 -0.014 0.000 0.786 239 E N -0.383 119.811 120.200 -0.010 0.000 2.472 239 E HA -0.055 4.297 4.350 0.003 0.000 0.200 239 E C 0.153 176.747 176.600 -0.010 0.000 1.046 239 E CA -0.003 56.392 56.400 -0.009 0.000 0.871 239 E CB -0.435 29.260 29.700 -0.007 0.000 0.806 239 E HN 0.195 nan 8.360 nan 0.000 0.533 240 R N 0.081 120.574 120.500 -0.012 0.000 3.422 240 R HA -0.196 4.146 4.340 0.003 0.000 0.267 240 R C -0.431 175.861 176.300 -0.013 0.000 1.074 240 R CA 0.110 56.203 56.100 -0.012 0.000 0.718 240 R CB -2.614 27.680 30.300 -0.010 0.000 1.157 240 R HN 0.220 nan 8.270 nan 0.000 0.440 241 L N 0.538 121.752 121.223 -0.014 0.000 2.483 241 L HA 0.205 4.547 4.340 0.003 0.000 0.275 241 L C 0.979 177.838 176.870 -0.018 0.000 1.220 241 L CA 0.452 55.281 54.840 -0.017 0.000 0.833 241 L CB 1.090 43.137 42.059 -0.019 0.000 1.102 241 L HN 0.280 nan 8.230 nan 0.000 0.490 242 S N 0.802 116.489 115.700 -0.021 0.000 2.572 242 S HA 0.837 5.308 4.470 0.003 0.000 0.274 242 S C -0.538 174.046 174.600 -0.027 0.000 1.150 242 S CA 0.209 58.398 58.200 -0.020 0.000 0.944 242 S CB 1.687 64.878 63.200 -0.014 0.000 1.071 242 S HN 1.145 nan 8.310 nan 0.000 0.479 243 G N 3.671 112.454 108.800 -0.027 0.000 2.302 243 G HA2 0.247 4.208 3.960 0.003 0.000 0.276 243 G HA3 0.247 4.208 3.960 0.003 0.000 0.276 243 G C -1.599 173.276 174.900 -0.042 0.000 1.316 243 G CA 0.021 45.099 45.100 -0.037 0.000 0.988 243 G HN 1.013 nan 8.290 nan 0.000 0.479 244 D N -0.638 119.723 120.400 -0.065 0.000 2.466 244 D HA 0.536 5.178 4.640 0.003 0.000 0.262 244 D C 1.748 177.988 176.300 -0.100 0.000 1.177 244 D CA -0.457 53.504 54.000 -0.066 0.000 1.035 244 D CB 0.549 41.307 40.800 -0.070 0.000 1.105 244 D HN 0.711 nan 8.370 nan 0.000 0.551 245 L N -0.387 120.790 121.223 -0.075 0.000 2.081 245 L HA -0.176 4.166 4.340 0.003 0.000 0.212 245 L C 2.050 178.757 176.870 -0.271 0.000 1.080 245 L CA 2.031 56.833 54.840 -0.064 0.000 0.754 245 L CB -0.838 41.272 42.059 0.086 0.000 0.893 245 L HN 0.686 nan 8.230 nan 0.000 0.433 246 E N -1.408 118.425 120.200 -0.611 0.000 2.051 246 E HA -0.229 4.122 4.350 0.003 0.000 0.192 246 E C 1.927 178.217 176.600 -0.517 0.000 0.991 246 E CA 1.792 57.574 56.400 -1.030 0.000 0.799 246 E CB -0.102 28.758 29.700 -1.401 0.000 0.748 246 E HN 0.566 nan 8.360 nan 0.000 0.449 247 T N 0.609 114.967 114.554 -0.327 0.000 2.684 247 T HA -0.182 4.169 4.350 0.003 0.000 0.267 247 T C 1.828 176.453 174.700 -0.125 0.000 1.036 247 T CA 1.432 63.420 62.100 -0.186 0.000 1.148 247 T CB -0.348 68.442 68.868 -0.131 0.000 0.863 247 T HN 0.353 nan 8.240 nan 0.000 0.436 248 A N 0.973 123.732 122.820 -0.101 0.000 1.940 248 A HA -0.001 4.321 4.320 0.003 0.000 0.219 248 A C 2.174 179.750 177.584 -0.013 0.000 1.176 248 A CA 1.246 53.261 52.037 -0.037 0.000 0.631 248 A CB -0.744 18.256 19.000 -0.000 0.000 0.814 248 A HN 0.519 nan 8.150 nan 0.000 0.446 249 L N -0.366 120.833 121.223 -0.040 0.000 2.478 249 L HA 0.011 4.353 4.340 0.003 0.000 0.223 249 L C 0.360 177.226 176.870 -0.006 0.000 1.140 249 L CA -0.090 54.757 54.840 0.012 0.000 0.842 249 L CB -0.307 41.764 42.059 0.020 0.000 0.953 249 L HN 0.359 nan 8.230 nan 0.000 0.452 250 E N 0.665 120.837 120.200 -0.047 0.000 2.498 250 E HA 0.096 4.448 4.350 0.003 0.000 0.252 250 E C 1.171 177.768 176.600 -0.005 0.000 1.025 250 E CA 0.638 57.018 56.400 -0.033 0.000 0.938 250 E CB 0.223 29.893 29.700 -0.050 0.000 0.947 250 E HN 0.336 nan 8.360 nan 0.000 0.478 251 G N 2.633 111.436 108.800 0.006 0.000 2.184 251 G HA2 -0.370 3.591 3.960 0.003 0.000 0.264 251 G HA3 -0.370 3.591 3.960 0.003 0.000 0.264 251 G C 0.468 175.388 174.900 0.032 0.000 0.975 251 G CA 0.042 45.150 45.100 0.014 0.000 0.642 251 G HN 0.796 nan 8.290 nan 0.000 0.536 252 A N 0.026 122.874 122.820 0.047 0.000 2.483 252 A HA 0.514 4.835 4.320 0.003 0.000 0.238 252 A C 1.166 178.798 177.584 0.080 0.000 1.070 252 A CA 0.898 52.985 52.037 0.083 0.000 0.770 252 A CB 0.294 19.360 19.000 0.110 0.000 1.008 252 A HN 0.285 nan 8.150 nan 0.000 0.497 253 D N 0.084 120.563 120.400 0.132 0.000 2.277 253 D HA 0.142 4.784 4.640 0.003 0.000 0.209 253 D C -0.616 175.618 176.300 -0.110 0.000 0.970 253 D CA 1.247 55.281 54.000 0.057 0.000 0.874 253 D CB 0.199 41.134 40.800 0.225 0.000 0.982 253 D HN 0.475 nan 8.370 nan 0.000 0.504 254 F N -0.107 119.880 119.950 0.062 0.000 2.576 254 F HA 0.379 4.907 4.527 0.002 0.000 0.313 254 F C -0.644 175.202 175.800 0.077 0.000 1.078 254 F CA -1.310 56.707 58.000 0.029 0.000 0.921 254 F CB 1.884 40.878 39.000 -0.010 0.000 1.232 254 F HN -0.312 nan 8.300 nan 0.000 0.459 255 F N 4.422 124.437 119.950 0.109 0.000 2.467 255 F HA 0.768 5.297 4.527 0.003 0.000 0.336 255 F C -1.337 174.510 175.800 0.078 0.000 1.123 255 F CA -0.917 57.137 58.000 0.090 0.000 0.964 255 F CB 0.876 39.932 39.000 0.094 0.000 1.136 255 F HN 0.289 nan 8.300 nan 0.000 0.447 256 I N 6.076 126.251 120.570 -0.658 0.000 2.411 256 I HA 0.440 4.612 4.170 0.003 0.000 0.284 256 I C 0.070 175.677 176.117 -0.850 0.000 1.012 256 I CA -0.784 60.210 61.300 -0.511 0.000 1.119 256 I CB 1.493 39.364 38.000 -0.215 0.000 1.261 256 I HN 0.816 nan 8.210 nan 0.000 0.448 257 G N 4.501 112.894 108.800 -0.679 0.000 2.416 257 G HA2 0.533 4.495 3.960 0.003 0.000 0.324 257 G HA3 0.533 4.495 3.960 0.003 0.000 0.324 257 G C -0.891 174.002 174.900 -0.012 0.000 1.194 257 G CA -0.361 44.549 45.100 -0.316 0.000 0.922 257 G HN 0.364 nan 8.290 nan 0.000 0.467 258 V N 2.569 122.482 119.914 -0.002 0.000 2.570 258 V HA 0.443 4.565 4.120 0.003 0.000 0.271 258 V C 0.374 176.496 176.094 0.046 0.000 1.005 258 V CA 0.436 62.750 62.300 0.024 0.000 1.111 258 V CB 0.049 31.868 31.823 -0.007 0.000 1.259 258 V HN 1.089 nan 8.190 nan 0.000 0.571 259 S N 3.472 119.219 115.700 0.080 0.000 3.896 259 S HA 0.616 5.087 4.470 0.003 0.000 0.190 259 S C 0.181 174.834 174.600 0.088 0.000 1.171 259 S CA -0.747 57.508 58.200 0.091 0.000 1.368 259 S CB 1.481 64.756 63.200 0.124 0.000 1.688 259 S HN 0.387 nan 8.310 nan 0.000 0.791 260 R N -0.079 120.483 120.500 0.103 0.000 2.939 260 R HA 0.705 5.046 4.340 0.003 0.000 0.254 260 R C -0.082 176.263 176.300 0.076 0.000 1.123 260 R CA -0.515 55.632 56.100 0.079 0.000 1.020 260 R CB 1.240 31.582 30.300 0.071 0.000 1.206 260 R HN 0.711 nan 8.270 nan 0.000 0.491 261 G N 0.288 109.119 108.800 0.051 0.000 2.420 261 G HA2 0.130 4.092 3.960 0.003 0.000 0.284 261 G HA3 0.130 4.092 3.960 0.003 0.000 0.284 261 G C -0.332 174.576 174.900 0.014 0.000 1.177 261 G CA -0.356 44.766 45.100 0.035 0.000 0.841 261 G HN 0.706 nan 8.290 nan 0.000 0.527 262 N N -0.515 118.180 118.700 -0.009 0.000 2.705 262 N HA -0.191 4.551 4.740 0.003 0.000 0.255 262 N C 1.021 176.491 175.510 -0.067 0.000 1.008 262 N CA 1.220 54.240 53.050 -0.050 0.000 0.742 262 N CB -0.854 37.605 38.487 -0.046 0.000 0.906 262 N HN 0.828 nan 8.380 nan 0.000 0.541 263 I N -4.267 116.268 120.570 -0.058 0.000 4.139 263 I HA 0.235 4.406 4.170 0.003 0.000 0.320 263 I C 0.647 176.671 176.117 -0.155 0.000 1.290 263 I CA -0.072 61.201 61.300 -0.045 0.000 1.253 263 I CB 0.382 38.423 38.000 0.069 0.000 1.122 263 I HN 0.044 nan 8.210 nan 0.000 0.421 264 L N 3.805 124.883 121.223 -0.241 0.000 2.268 264 L HA 0.393 4.735 4.340 0.003 0.000 0.289 264 L C -0.098 176.372 176.870 -0.667 0.000 1.064 264 L CA -0.317 54.285 54.840 -0.397 0.000 0.824 264 L CB 0.478 42.307 42.059 -0.384 0.000 1.202 264 L HN 0.130 nan 8.230 nan 0.000 0.433 265 K N 6.679 126.240 120.400 -1.398 0.000 2.326 265 K HA 0.155 4.476 4.320 0.003 0.000 0.275 265 K C -1.530 174.649 176.600 -0.703 0.000 1.018 265 K CA -1.428 54.188 56.287 -1.118 0.000 0.962 265 K CB 0.798 32.449 32.500 -1.416 0.000 0.953 265 K HN 0.422 nan 8.250 nan 0.000 0.475 266 P HA -0.206 nan 4.420 nan 0.000 0.215 266 P C 0.559 177.781 177.300 -0.130 0.000 1.153 266 P CA 1.393 64.368 63.100 -0.208 0.000 0.853 266 P CB 0.281 31.891 31.700 -0.149 0.000 0.788 267 E N -1.024 119.097 120.200 -0.131 0.000 2.265 267 E HA -0.161 4.191 4.350 0.003 0.000 0.196 267 E C 1.885 178.586 176.600 0.168 0.000 0.996 267 E CA 0.792 57.200 56.400 0.012 0.000 0.832 267 E CB -0.625 29.095 29.700 0.034 0.000 0.756 267 E HN 0.413 nan 8.360 nan 0.000 0.491 268 W N 0.821 122.095 121.300 -0.044 0.000 2.374 268 W HA -0.043 4.619 4.660 0.002 0.000 0.288 268 W C 2.135 178.627 176.519 -0.045 0.000 1.218 268 W CA 0.049 57.367 57.345 -0.046 0.000 1.245 268 W CB -1.108 28.312 29.460 -0.066 0.000 1.126 268 W HN 0.063 nan 8.180 nan 0.000 0.545 269 I N 0.609 121.271 120.570 0.152 0.000 2.335 269 I HA -0.315 3.857 4.170 0.003 0.000 0.251 269 I C 2.077 178.231 176.117 0.062 0.000 1.129 269 I CA 1.463 62.809 61.300 0.075 0.000 1.402 269 I CB -0.539 37.475 38.000 0.023 0.000 1.069 269 I HN -0.032 nan 8.210 nan 0.000 0.424 270 K N 0.701 121.139 120.400 0.064 0.000 2.365 270 K HA -0.023 4.299 4.320 0.003 0.000 0.199 270 K C 0.682 177.308 176.600 0.043 0.000 1.045 270 K CA 0.619 56.932 56.287 0.044 0.000 0.962 270 K CB 0.069 32.592 32.500 0.039 0.000 0.759 270 K HN 0.375 nan 8.250 nan 0.000 0.469 274 R N 0.994 121.464 120.500 -0.049 0.000 2.643 274 R HA 0.496 4.837 4.340 0.003 0.000 0.270 274 R C 0.199 176.425 176.300 -0.122 0.000 1.061 274 R CA 0.297 56.351 56.100 -0.076 0.000 1.107 274 R CB -0.882 29.367 30.300 -0.084 0.000 0.999 274 R HN 0.865 nan 8.270 nan 0.000 0.460 275 K N -0.270 120.040 120.400 -0.149 0.000 3.278 275 K HA -0.151 4.170 4.320 0.003 0.000 0.270 275 K C -2.151 174.396 176.600 -0.089 0.000 0.955 275 K CA 0.575 56.733 56.287 -0.216 0.000 0.723 275 K CB -1.231 30.920 32.500 -0.582 0.000 1.382 275 K HN 0.538 nan 8.250 nan 0.000 0.461 276 P HA 0.097 nan 4.420 nan 0.000 0.271 276 P C -0.188 177.076 177.300 -0.060 0.000 1.218 276 P CA -0.135 62.916 63.100 -0.083 0.000 0.780 276 P CB 1.132 32.820 31.700 -0.021 0.000 0.901 277 V N 4.360 124.135 119.914 -0.231 0.000 2.495 277 V HA 0.372 4.494 4.120 0.003 0.000 0.298 277 V C 0.201 176.285 176.094 -0.016 0.000 1.031 277 V CA -0.556 61.636 62.300 -0.180 0.000 0.871 277 V CB 1.753 33.263 31.823 -0.521 0.000 0.988 277 V HN 0.387 nan 8.190 nan 0.000 0.432 278 I N 5.223 125.888 120.570 0.158 0.000 2.448 278 I HA 0.405 4.576 4.170 0.003 0.000 0.281 278 I C -1.081 175.334 176.117 0.497 0.000 1.027 278 I CA -0.327 61.155 61.300 0.303 0.000 1.111 278 I CB 1.404 39.518 38.000 0.190 0.000 1.236 278 I HN 0.367 nan 8.210 nan 0.000 0.452 279 F N 4.846 124.960 119.950 0.273 0.000 2.334 279 F HA 0.522 5.050 4.527 0.002 0.000 0.367 279 F C 0.766 176.697 175.800 0.219 0.000 1.115 279 F CA -1.563 56.544 58.000 0.178 0.000 1.116 279 F CB 1.389 40.466 39.000 0.129 0.000 1.230 279 F HN 0.479 nan 8.300 nan 0.000 0.484 280 A N 5.830 128.860 122.820 0.350 0.000 2.511 280 A HA 0.592 4.913 4.320 0.003 0.000 0.340 280 A C 0.246 177.938 177.584 0.179 0.000 1.396 280 A CA -0.329 51.897 52.037 0.316 0.000 0.887 280 A CB -0.160 18.978 19.000 0.229 0.000 1.145 280 A HN 0.786 nan 8.150 nan 0.000 0.497 281 L N 1.604 122.921 121.223 0.156 0.000 2.667 281 L HA 0.265 4.606 4.340 0.003 0.000 0.232 281 L C 1.364 178.277 176.870 0.072 0.000 1.138 281 L CA -0.086 54.804 54.840 0.084 0.000 0.921 281 L CB -0.188 41.903 42.059 0.053 0.000 1.180 281 L HN 0.687 nan 8.230 nan 0.000 0.487 282 A N 1.814 124.691 122.820 0.095 0.000 2.565 282 A HA 0.079 4.401 4.320 0.003 0.000 0.237 282 A C 0.161 177.778 177.584 0.056 0.000 1.053 282 A CA 0.290 52.372 52.037 0.074 0.000 0.755 282 A CB -0.197 18.856 19.000 0.088 0.000 0.980 282 A HN 0.484 nan 8.150 nan 0.000 0.506 283 N N 2.226 120.950 118.700 0.041 0.000 2.372 283 N HA 0.586 5.327 4.740 0.003 0.000 0.285 283 N C -1.735 173.792 175.510 0.029 0.000 1.008 283 N CA -1.663 51.408 53.050 0.034 0.000 0.880 283 N CB 1.827 40.328 38.487 0.023 0.000 1.239 283 N HN 0.229 nan 8.380 nan 0.000 0.484 284 P HA 0.181 nan 4.420 nan 0.000 0.252 284 P C -0.658 176.669 177.300 0.045 0.000 1.211 284 P CA 0.115 63.236 63.100 0.035 0.000 0.824 284 P CB 0.609 32.326 31.700 0.027 0.000 1.077 285 V N 3.110 123.049 119.914 0.041 0.000 2.432 285 V HA 0.288 4.410 4.120 0.003 0.000 0.275 285 V C -2.292 173.830 176.094 0.048 0.000 1.043 285 V CA -1.926 60.400 62.300 0.043 0.000 0.925 285 V CB 0.966 32.808 31.823 0.031 0.000 0.985 285 V HN -0.016 nan 8.190 nan 0.000 0.466 286 P HA 0.185 nan 4.420 nan 0.000 0.272 286 P C 0.525 177.853 177.300 0.047 0.000 1.230 286 P CA -0.277 62.855 63.100 0.053 0.000 0.788 286 P CB 0.846 32.560 31.700 0.023 0.000 0.949 287 E N 0.471 120.725 120.200 0.090 0.000 2.160 287 E HA -0.073 4.279 4.350 0.003 0.000 0.195 287 E C 0.741 177.320 176.600 -0.035 0.000 0.991 287 E CA 1.142 57.586 56.400 0.072 0.000 0.810 287 E CB -0.154 29.661 29.700 0.192 0.000 0.742 287 E HN 0.364 nan 8.360 nan 0.000 0.466 288 I N -0.410 120.133 120.570 -0.044 0.000 2.827 288 I HA 0.136 4.307 4.170 0.003 0.000 0.298 288 I C -1.432 174.639 176.117 -0.076 0.000 1.235 288 I CA -1.182 60.062 61.300 -0.093 0.000 1.021 288 I CB 1.994 39.908 38.000 -0.143 0.000 1.259 288 I HN -0.219 nan 8.210 nan 0.000 0.427 289 D N 7.739 128.090 120.400 -0.081 0.000 2.493 289 D HA 0.128 4.770 4.640 0.003 0.000 0.240 289 D C -1.844 174.386 176.300 -0.116 0.000 1.142 289 D CA -0.925 53.024 54.000 -0.084 0.000 0.872 289 D CB 1.355 42.121 40.800 -0.057 0.000 1.173 289 D HN 0.236 nan 8.370 nan 0.000 0.467 290 P HA -0.144 nan 4.420 nan 0.000 0.216 290 P C 0.971 178.202 177.300 -0.115 0.000 1.153 290 P CA 0.916 63.893 63.100 -0.206 0.000 0.848 290 P CB 0.177 31.605 31.700 -0.453 0.000 0.787 291 E N -0.222 119.927 120.200 -0.085 0.000 2.051 291 E HA -0.173 4.178 4.350 0.003 0.000 0.192 291 E C 1.847 178.425 176.600 -0.036 0.000 0.991 291 E CA 0.848 57.228 56.400 -0.033 0.000 0.799 291 E CB -1.310 28.389 29.700 -0.002 0.000 0.748 291 E HN -0.046 nan 8.360 nan 0.000 0.449 292 L N 0.467 121.662 121.223 -0.046 0.000 2.043 292 L HA -0.154 4.188 4.340 0.003 0.000 0.212 292 L C 2.195 179.033 176.870 -0.054 0.000 1.075 292 L CA 2.459 57.268 54.840 -0.051 0.000 0.752 292 L CB -1.184 40.835 42.059 -0.067 0.000 0.891 292 L HN 0.211 nan 8.230 nan 0.000 0.432 293 A N -0.601 122.183 122.820 -0.059 0.000 1.877 293 A HA -0.232 4.090 4.320 0.003 0.000 0.216 293 A C 2.404 179.974 177.584 -0.023 0.000 1.186 293 A CA 1.836 53.845 52.037 -0.047 0.000 0.620 293 A CB -0.530 18.443 19.000 -0.044 0.000 0.822 293 A HN 0.500 nan 8.150 nan 0.000 0.443 294 R N -0.270 120.218 120.500 -0.020 0.000 2.083 294 R HA -0.124 4.218 4.340 0.003 0.000 0.237 294 R C 2.090 178.390 176.300 -0.000 0.000 1.137 294 R CA 1.521 57.618 56.100 -0.004 0.000 0.951 294 R CB -0.319 29.977 30.300 -0.006 0.000 0.851 294 R HN 0.512 nan 8.270 nan 0.000 0.434 295 E N 0.254 120.448 120.200 -0.010 0.000 2.209 295 E HA -0.161 4.191 4.350 0.003 0.000 0.196 295 E C 1.609 178.204 176.600 -0.008 0.000 0.993 295 E CA 1.329 57.724 56.400 -0.008 0.000 0.819 295 E CB -0.071 29.620 29.700 -0.015 0.000 0.745 295 E HN 0.385 nan 8.360 nan 0.000 0.477 296 A N -0.299 122.513 122.820 -0.014 0.000 2.251 296 A HA 0.347 4.669 4.320 0.003 0.000 0.209 296 A C 1.587 179.172 177.584 0.002 0.000 1.187 296 A CA 0.971 53.001 52.037 -0.013 0.000 0.823 296 A CB 0.200 19.181 19.000 -0.031 0.000 0.846 296 A HN 0.284 nan 8.150 nan 0.000 0.486 297 G N -2.216 106.591 108.800 0.012 0.000 2.205 297 G HA2 0.202 4.164 3.960 0.003 0.000 0.180 297 G HA3 0.202 4.164 3.960 0.003 0.000 0.180 297 G C 0.369 175.298 174.900 0.048 0.000 1.004 297 G CA -0.058 45.058 45.100 0.027 0.000 0.670 297 G HN 1.423 nan 8.290 nan 0.000 0.496 298 A N 0.033 122.879 122.820 0.043 0.000 2.520 298 A HA 0.548 4.870 4.320 0.003 0.000 0.245 298 A C 0.875 178.531 177.584 0.121 0.000 1.072 298 A CA 0.924 53.000 52.037 0.064 0.000 0.761 298 A CB 0.133 19.155 19.000 0.037 0.000 1.004 298 A HN 1.197 nan 8.150 nan 0.000 0.499 299 F N 2.502 122.433 119.950 -0.032 0.000 2.270 299 F HA 0.330 4.858 4.527 0.002 0.000 0.295 299 F C 0.369 176.165 175.800 -0.006 0.000 1.087 299 F CA 0.589 58.571 58.000 -0.029 0.000 1.365 299 F CB 0.122 39.088 39.000 -0.057 0.000 1.056 299 F HN 0.402 nan 8.300 nan 0.000 0.506 300 I N 0.622 121.113 120.570 -0.131 0.000 2.656 300 I HA 0.345 4.517 4.170 0.003 0.000 0.292 300 I C -1.471 174.662 176.117 0.026 0.000 1.144 300 I CA -0.918 60.273 61.300 -0.183 0.000 1.038 300 I CB 2.454 40.336 38.000 -0.197 0.000 1.244 300 I HN -0.448 nan 8.210 nan 0.000 0.420 301 V N 4.457 124.387 119.914 0.026 0.000 2.656 301 V HA 0.879 5.001 4.120 0.003 0.000 0.307 301 V C -0.361 175.771 176.094 0.063 0.000 1.051 301 V CA -0.464 61.883 62.300 0.078 0.000 0.893 301 V CB 1.764 33.593 31.823 0.010 0.000 0.999 301 V HN 0.820 nan 8.190 nan 0.000 0.426 302 A N 2.953 125.837 122.820 0.107 0.000 2.475 302 A HA 1.015 5.337 4.320 0.003 0.000 0.301 302 A C -0.265 177.319 177.584 -0.000 0.000 1.059 302 A CA -0.067 51.952 52.037 -0.030 0.000 0.710 302 A CB 2.291 21.102 19.000 -0.316 0.000 1.288 302 A HN 1.081 nan 8.150 nan 0.000 0.408 303 T N -2.269 112.271 114.554 -0.024 0.000 2.778 303 T HA 0.610 4.962 4.350 0.003 0.000 0.293 303 T C 0.854 175.556 174.700 0.005 0.000 1.144 303 T CA 0.239 62.348 62.100 0.015 0.000 1.010 303 T CB 1.110 70.001 68.868 0.039 0.000 1.325 303 T HN 1.385 nan 8.240 nan 0.000 0.515 304 G N -0.226 108.592 108.800 0.029 0.000 2.880 304 G HA2 0.206 4.168 3.960 0.003 0.000 0.209 304 G HA3 0.206 4.168 3.960 0.003 0.000 0.209 304 G C 0.533 175.455 174.900 0.037 0.000 1.157 304 G CA -0.320 44.791 45.100 0.018 0.000 0.779 304 G HN 0.719 nan 8.290 nan 0.000 0.539 305 R N 0.295 120.841 120.500 0.078 0.000 2.500 305 R HA 0.377 4.719 4.340 0.003 0.000 0.277 305 R C 1.415 177.750 176.300 0.057 0.000 1.026 305 R CA 0.257 56.405 56.100 0.080 0.000 1.058 305 R CB 1.182 31.563 30.300 0.134 0.000 1.078 305 R HN 0.156 nan 8.270 nan 0.000 0.509 306 S N -0.430 115.286 115.700 0.027 0.000 2.496 306 S HA -0.094 4.378 4.470 0.003 0.000 0.224 306 S C 1.137 175.714 174.600 -0.038 0.000 0.996 306 S CA 0.592 58.804 58.200 0.020 0.000 0.927 306 S CB 0.003 63.231 63.200 0.047 0.000 0.774 306 S HN 0.597 nan 8.310 nan 0.000 0.524 307 D N 1.532 121.863 120.400 -0.116 0.000 2.280 307 D HA -0.067 4.574 4.640 0.003 0.000 0.206 307 D C 0.415 176.413 176.300 -0.503 0.000 0.988 307 D CA 1.162 54.965 54.000 -0.329 0.000 0.886 307 D CB 0.039 40.553 40.800 -0.477 0.000 0.914 307 D HN 0.580 nan 8.370 nan 0.000 0.473 308 H N -2.166 116.907 119.070 0.005 0.000 2.946 308 H HA 0.353 4.911 4.556 0.003 0.000 0.365 308 H C -2.194 173.130 175.328 -0.007 0.000 1.197 308 H CA -1.731 54.316 56.048 -0.001 0.000 1.131 308 H CB 0.985 30.747 29.762 -0.001 0.000 1.849 308 H HN -0.174 nan 8.280 nan 0.000 0.555 309 P HA -0.003 nan 4.420 nan 0.000 0.271 309 P C -0.180 177.139 177.300 0.031 0.000 1.244 309 P CA -0.123 63.008 63.100 0.052 0.000 0.793 309 P CB 0.374 32.092 31.700 0.030 0.000 0.984 310 N N -1.095 117.599 118.700 -0.010 0.000 2.727 310 N HA -0.198 4.544 4.740 0.003 0.000 0.251 310 N C -0.274 175.193 175.510 -0.072 0.000 1.040 310 N CA 0.662 53.678 53.050 -0.056 0.000 0.712 310 N CB -1.463 36.982 38.487 -0.071 0.000 0.912 310 N HN 0.631 nan 8.380 nan 0.000 0.545 311 Q N 0.475 120.250 119.800 -0.042 0.000 2.324 311 Q HA 0.261 4.603 4.340 0.003 0.000 0.257 311 Q C -0.379 175.566 176.000 -0.092 0.000 1.080 311 Q CA -0.236 55.542 55.803 -0.042 0.000 0.907 311 Q CB 0.594 29.327 28.738 -0.008 0.000 1.274 311 Q HN 0.170 nan 8.270 nan 0.000 0.434 312 V N 6.801 126.637 119.914 -0.129 0.000 2.370 312 V HA 0.133 4.255 4.120 0.003 0.000 0.257 312 V C 0.067 176.105 176.094 -0.094 0.000 1.064 312 V CA -0.303 61.907 62.300 -0.151 0.000 0.975 312 V CB -0.257 31.434 31.823 -0.220 0.000 1.067 312 V HN 0.782 nan 8.190 nan 0.000 0.485 313 N N 3.725 122.372 118.700 -0.089 0.000 2.260 313 N HA 0.230 4.972 4.740 0.003 0.000 0.293 313 N C 0.328 175.794 175.510 -0.073 0.000 1.058 313 N CA -0.747 52.262 53.050 -0.068 0.000 0.824 313 N CB 1.377 39.827 38.487 -0.062 0.000 1.551 313 N HN 0.143 nan 8.380 nan 0.000 0.475 314 N N 0.856 119.547 118.700 -0.016 0.000 2.247 314 N HA -0.165 4.576 4.740 0.003 0.000 0.189 314 N C 1.406 176.904 175.510 -0.020 0.000 1.009 314 N CA 0.757 53.846 53.050 0.064 0.000 0.872 314 N CB -0.228 38.362 38.487 0.171 0.000 0.980 314 N HN 0.591 nan 8.380 nan 0.000 0.436 315 L N 0.556 121.667 121.223 -0.186 0.000 2.191 315 L HA -0.020 4.322 4.340 0.003 0.000 0.212 315 L C 1.620 178.132 176.870 -0.596 0.000 1.103 315 L CA 1.199 55.652 54.840 -0.644 0.000 0.769 315 L CB -0.376 41.347 42.059 -0.560 0.000 0.908 315 L HN 0.184 nan 8.230 nan 0.000 0.438 316 L N -1.188 119.842 121.223 -0.320 0.000 2.362 316 L HA -0.092 4.250 4.340 0.003 0.000 0.219 316 L C 2.290 179.043 176.870 -0.194 0.000 1.134 316 L CA 0.846 55.536 54.840 -0.250 0.000 0.807 316 L CB -0.641 41.295 42.059 -0.205 0.000 0.927 316 L HN 0.386 nan 8.230 nan 0.000 0.447 317 A N -0.095 122.617 122.820 -0.179 0.000 1.969 317 A HA 0.009 4.331 4.320 0.003 0.000 0.205 317 A C 1.906 179.456 177.584 -0.056 0.000 1.364 317 A CA 0.263 52.270 52.037 -0.050 0.000 0.756 317 A CB -0.519 18.527 19.000 0.076 0.000 0.988 317 A HN 0.336 nan 8.150 nan 0.000 0.490 318 F N 0.968 120.910 119.950 -0.013 0.000 2.171 318 F HA 0.059 4.588 4.527 0.004 0.000 0.300 318 F C -0.770 174.968 175.800 -0.104 0.000 1.090 318 F CA 1.138 59.085 58.000 -0.088 0.000 1.293 318 F CB -2.171 36.878 39.000 0.081 0.000 1.013 318 F HN 0.114 nan 8.300 nan 0.000 0.486 319 P HA -0.020 nan 4.420 nan 0.000 0.215 319 P C 2.095 179.442 177.300 0.078 0.000 1.157 319 P CA 2.311 65.369 63.100 -0.069 0.000 0.863 319 P CB -0.452 31.018 31.700 -0.384 0.000 0.787 320 G N -0.476 108.367 108.800 0.071 0.000 2.402 320 G HA2 -0.092 3.870 3.960 0.003 0.000 0.216 320 G HA3 -0.092 3.870 3.960 0.003 0.000 0.216 320 G C 0.879 175.859 174.900 0.134 0.000 1.162 320 G CA 0.199 45.395 45.100 0.160 0.000 0.777 320 G HN 0.189 nan 8.290 nan 0.000 0.539 324 G N 1.121 110.127 108.800 0.344 0.000 2.421 324 G HA2 -0.177 3.785 3.960 0.003 0.000 0.216 324 G HA3 -0.177 3.785 3.960 0.003 0.000 0.216 324 G C 1.452 176.423 174.900 0.118 0.000 1.171 324 G CA 1.213 46.431 45.100 0.197 0.000 0.775 324 G HN 0.385 nan 8.290 nan 0.000 0.543 325 A N 0.043 122.918 122.820 0.093 0.000 1.902 325 A HA 0.090 4.412 4.320 0.003 0.000 0.217 325 A C 2.576 180.221 177.584 0.102 0.000 1.181 325 A CA 1.800 53.882 52.037 0.076 0.000 0.623 325 A CB -0.612 18.423 19.000 0.057 0.000 0.818 325 A HN 0.259 nan 8.150 nan 0.000 0.443 326 V N -0.159 119.832 119.914 0.127 0.000 2.515 326 V HA -0.218 3.904 4.120 0.003 0.000 0.250 326 V C 2.451 178.664 176.094 0.198 0.000 1.058 326 V CA 2.179 64.575 62.300 0.160 0.000 1.064 326 V CB -0.543 31.361 31.823 0.136 0.000 0.675 326 V HN 0.749 nan 8.190 nan 0.000 0.461 327 E N 0.104 120.424 120.200 0.200 0.000 2.072 327 E HA -0.228 4.124 4.350 0.003 0.000 0.190 327 E C 2.277 178.926 176.600 0.081 0.000 0.982 327 E CA 1.030 57.546 56.400 0.194 0.000 0.803 327 E CB -0.014 29.841 29.700 0.258 0.000 0.755 327 E HN 0.485 nan 8.360 nan 0.000 0.453 328 K N 0.053 120.488 120.400 0.060 0.000 2.211 328 K HA -0.101 4.221 4.320 0.003 0.000 0.203 328 K C 0.700 177.290 176.600 -0.016 0.000 1.050 328 K CA 0.985 57.277 56.287 0.010 0.000 0.945 328 K CB 0.122 32.631 32.500 0.015 0.000 0.732 328 K HN 0.062 nan 8.250 nan 0.000 0.451 329 R N -0.805 119.703 120.500 0.013 0.000 3.977 329 R HA -0.176 4.166 4.340 0.003 0.000 0.428 329 R C 0.202 176.523 176.300 0.035 0.000 1.079 329 R CA 1.009 57.113 56.100 0.007 0.000 1.269 329 R CB -2.282 27.924 30.300 -0.157 0.000 1.856 329 R HN 0.373 nan 8.270 nan 0.000 0.551 330 S N 0.383 116.102 115.700 0.033 0.000 2.745 330 S HA 0.479 4.950 4.470 0.003 0.000 0.292 330 S C 0.118 174.755 174.600 0.062 0.000 1.133 330 S CA -1.030 57.194 58.200 0.041 0.000 0.998 330 S CB 1.857 65.072 63.200 0.024 0.000 1.087 330 S HN 0.144 nan 8.310 nan 0.000 0.551 331 K N 0.580 121.017 120.400 0.063 0.000 2.524 331 K HA 0.124 4.446 4.320 0.003 0.000 0.279 331 K C -0.353 176.296 176.600 0.082 0.000 0.993 331 K CA 0.255 56.587 56.287 0.076 0.000 1.030 331 K CB -0.073 32.467 32.500 0.067 0.000 0.891 331 K HN 0.494 nan 8.250 nan 0.000 0.488 332 I N 2.886 123.522 120.570 0.109 0.000 2.618 332 I HA -0.065 4.107 4.170 0.003 0.000 0.284 332 I C 0.962 177.146 176.117 0.112 0.000 1.146 332 I CA 0.469 61.843 61.300 0.124 0.000 1.425 332 I CB 0.513 38.627 38.000 0.190 0.000 1.383 332 I HN 0.692 nan 8.210 nan 0.000 0.562 333 T N 1.854 116.462 114.554 0.090 0.000 2.942 333 T HA 0.322 4.674 4.350 0.003 0.000 0.289 333 T C 0.746 175.482 174.700 0.059 0.000 1.044 333 T CA -0.981 61.157 62.100 0.064 0.000 1.023 333 T CB 1.982 70.874 68.868 0.040 0.000 1.123 333 T HN 0.581 nan 8.240 nan 0.000 0.512 334 K N 0.842 121.253 120.400 0.019 0.000 2.063 334 K HA -0.096 4.225 4.320 0.003 0.000 0.208 334 K C 0.928 177.517 176.600 -0.018 0.000 1.048 334 K CA 1.023 57.289 56.287 -0.034 0.000 0.928 334 K CB -0.390 32.057 32.500 -0.087 0.000 0.713 334 K HN 0.657 nan 8.250 nan 0.000 0.442 338 L N 0.150 121.458 121.223 0.141 0.000 2.156 338 L HA -0.041 4.301 4.340 0.003 0.000 0.208 338 L C 2.462 179.387 176.870 0.091 0.000 1.095 338 L CA 1.249 56.162 54.840 0.121 0.000 0.770 338 L CB -0.329 41.757 42.059 0.044 0.000 0.914 338 L HN 0.185 nan 8.230 nan 0.000 0.439 339 S N 0.174 115.912 115.700 0.065 0.000 2.370 339 S HA -0.219 4.253 4.470 0.003 0.000 0.226 339 S C 2.242 176.873 174.600 0.051 0.000 1.033 339 S CA 1.351 59.577 58.200 0.044 0.000 1.011 339 S CB -0.300 62.913 63.200 0.022 0.000 0.852 339 S HN 0.515 nan 8.310 nan 0.000 0.457 340 A N 1.127 123.989 122.820 0.070 0.000 1.877 340 A HA -0.061 4.260 4.320 0.003 0.000 0.216 340 A C 2.346 179.971 177.584 0.068 0.000 1.186 340 A CA 1.589 53.665 52.037 0.064 0.000 0.620 340 A CB -1.022 18.026 19.000 0.081 0.000 0.822 340 A HN 0.330 nan 8.150 nan 0.000 0.443 341 V N 0.515 120.493 119.914 0.107 0.000 2.252 341 V HA -0.286 3.836 4.120 0.003 0.000 0.249 341 V C 2.606 178.745 176.094 0.076 0.000 1.056 341 V CA 2.348 64.712 62.300 0.107 0.000 1.022 341 V CB -0.768 31.157 31.823 0.170 0.000 0.641 341 V HN 0.563 nan 8.190 nan 0.000 0.445 342 E N 0.040 120.282 120.200 0.070 0.000 2.110 342 E HA -0.184 4.168 4.350 0.003 0.000 0.193 342 E C 2.324 178.943 176.600 0.031 0.000 0.988 342 E CA 1.485 57.915 56.400 0.050 0.000 0.804 342 E CB -0.454 29.271 29.700 0.043 0.000 0.745 342 E HN 0.606 nan 8.360 nan 0.000 0.458 343 A N 1.161 123.997 122.820 0.026 0.000 1.898 343 A HA -0.116 4.206 4.320 0.003 0.000 0.216 343 A C 2.311 179.894 177.584 -0.002 0.000 1.181 343 A CA 0.921 52.965 52.037 0.011 0.000 0.620 343 A CB -0.571 18.435 19.000 0.011 0.000 0.819 343 A HN 0.142 nan 8.150 nan 0.000 0.442 344 I N -0.205 120.363 120.570 -0.004 0.000 2.226 344 I HA -0.268 3.903 4.170 0.003 0.000 0.245 344 I C 2.953 179.062 176.117 -0.013 0.000 1.100 344 I CA 1.054 62.337 61.300 -0.027 0.000 1.374 344 I CB -0.284 37.697 38.000 -0.032 0.000 1.057 344 I HN 0.349 nan 8.210 nan 0.000 0.413 345 A N 1.520 124.347 122.820 0.011 0.000 1.933 345 A HA -0.215 4.107 4.320 0.003 0.000 0.218 345 A C 2.321 179.912 177.584 0.012 0.000 1.175 345 A CA 1.823 53.873 52.037 0.020 0.000 0.628 345 A CB -0.632 18.392 19.000 0.041 0.000 0.814 345 A HN 0.561 nan 8.150 nan 0.000 0.444 346 R N -0.952 119.554 120.500 0.010 0.000 2.313 346 R HA 0.197 4.539 4.340 0.003 0.000 0.199 346 R C 0.756 177.057 176.300 0.000 0.000 0.958 346 R CA 1.063 57.168 56.100 0.008 0.000 1.047 346 R CB -0.340 29.966 30.300 0.011 0.000 0.955 346 R HN 0.204 nan 8.270 nan 0.000 0.481 347 S N 0.771 116.465 115.700 -0.010 0.000 2.701 347 S HA 0.079 4.550 4.470 0.003 0.000 0.220 347 S C 0.395 174.985 174.600 -0.017 0.000 0.954 347 S CA 0.199 58.388 58.200 -0.019 0.000 0.936 347 S CB -0.544 62.630 63.200 -0.043 0.000 0.777 347 S HN 0.633 nan 8.310 nan 0.000 0.518 348 C N -0.604 118.691 119.300 -0.008 0.000 3.321 348 C HA 0.720 5.182 4.460 0.003 0.000 0.329 348 C C -1.146 173.845 174.990 0.002 0.000 1.394 348 C CA -1.250 57.765 59.018 -0.005 0.000 1.291 348 C CB 1.082 28.816 27.740 -0.009 0.000 1.606 348 C HN 0.143 nan 8.230 nan 0.000 0.463 349 E N 2.696 122.898 120.200 0.005 0.000 2.044 349 E HA 0.552 4.904 4.350 0.003 0.000 0.282 349 E C -2.303 174.302 176.600 0.009 0.000 1.031 349 E CA -1.746 54.659 56.400 0.009 0.000 0.824 349 E CB 0.764 30.470 29.700 0.010 0.000 1.076 349 E HN 0.605 nan 8.360 nan 0.000 0.395 350 P HA 0.069 nan 4.420 nan 0.000 0.271 350 P C -1.028 176.279 177.300 0.011 0.000 1.216 350 P CA 0.005 63.112 63.100 0.012 0.000 0.771 350 P CB 0.709 32.422 31.700 0.023 0.000 0.864 351 E N 2.959 123.156 120.200 -0.004 0.000 2.429 351 E HA 0.419 4.771 4.350 0.003 0.000 0.276 351 E C -2.525 174.037 176.600 -0.063 0.000 0.953 351 E CA -2.314 54.076 56.400 -0.016 0.000 0.787 351 E CB 0.466 30.161 29.700 -0.009 0.000 1.307 351 E HN -0.015 nan 8.360 nan 0.000 0.458 352 P HA -0.210 nan 4.420 nan 0.000 0.216 352 P C 0.580 177.782 177.300 -0.163 0.000 1.153 352 P CA 1.276 64.219 63.100 -0.261 0.000 0.858 352 P CB 0.202 31.684 31.700 -0.363 0.000 0.789 353 E N -1.532 118.611 120.200 -0.095 0.000 2.489 353 E HA 0.042 4.394 4.350 0.003 0.000 0.193 353 E C 0.747 177.324 176.600 -0.038 0.000 1.057 353 E CA 0.208 56.574 56.400 -0.057 0.000 0.866 353 E CB 0.247 29.925 29.700 -0.035 0.000 0.916 353 E HN 0.202 nan 8.360 nan 0.000 0.500 354 R N 1.423 121.898 120.500 -0.040 0.000 3.101 354 R HA 0.135 4.476 4.340 0.003 0.000 0.242 354 R C 0.701 176.985 176.300 -0.026 0.000 1.831 354 R CA 0.055 56.138 56.100 -0.028 0.000 1.321 354 R CB -0.126 30.165 30.300 -0.016 0.000 1.512 354 R HN 0.085 nan 8.270 nan 0.000 0.568 355 I N 1.242 121.794 120.570 -0.030 0.000 3.419 355 I HA 0.266 4.438 4.170 0.003 0.000 0.286 355 I C 0.299 176.408 176.117 -0.012 0.000 1.268 355 I CA 0.256 61.550 61.300 -0.009 0.000 1.414 355 I CB 0.105 38.115 38.000 0.017 0.000 1.074 355 I HN 0.273 nan 8.210 nan 0.000 0.457 356 I N -2.337 118.212 120.570 -0.034 0.000 3.102 356 I HA 0.666 4.838 4.170 0.003 0.000 0.310 356 I C -2.924 173.168 176.117 -0.042 0.000 1.246 356 I CA -2.383 58.892 61.300 -0.041 0.000 0.979 356 I CB 1.451 39.412 38.000 -0.064 0.000 1.267 356 I HN -0.305 nan 8.210 nan 0.000 0.451 357 P HA 0.291 nan 4.420 nan 0.000 0.274 357 P C -1.034 176.237 177.300 -0.049 0.000 1.256 357 P CA -0.066 63.006 63.100 -0.046 0.000 0.795 357 P CB 0.499 32.158 31.700 -0.068 0.000 1.038 358 E N -0.658 119.532 120.200 -0.015 0.000 2.280 358 E HA 0.417 4.768 4.350 0.003 0.000 0.264 358 E C 1.116 177.700 176.600 -0.027 0.000 1.064 358 E CA -0.678 55.727 56.400 0.009 0.000 0.900 358 E CB 0.613 30.374 29.700 0.101 0.000 1.123 358 E HN 0.366 nan 8.360 nan 0.000 0.418 359 A N 1.157 123.931 122.820 -0.076 0.000 2.015 359 A HA -0.103 4.219 4.320 0.003 0.000 0.219 359 A C 1.362 178.902 177.584 -0.073 0.000 1.163 359 A CA 1.087 52.998 52.037 -0.209 0.000 0.646 359 A CB -0.424 18.307 19.000 -0.447 0.000 0.806 359 A HN 0.597 nan 8.150 nan 0.000 0.448 360 F N 0.474 120.526 119.950 0.170 0.000 2.802 360 F HA 0.051 4.579 4.527 0.002 0.000 0.300 360 F C 1.182 177.082 175.800 0.166 0.000 1.168 360 F CA 0.029 58.178 58.000 0.249 0.000 1.433 360 F CB -0.152 38.945 39.000 0.162 0.000 1.115 360 F HN 0.166 nan 8.300 nan 0.000 0.582 364 V N 2.133 121.966 119.914 -0.135 0.000 2.295 364 V HA -0.260 3.861 4.120 0.003 0.000 0.246 364 V C 2.042 178.008 176.094 -0.213 0.000 1.049 364 V CA 1.870 64.030 62.300 -0.233 0.000 1.024 364 V CB -0.777 30.781 31.823 -0.442 0.000 0.648 364 V HN 0.301 nan 8.190 nan 0.000 0.447 365 H N 0.054 119.126 119.070 0.003 0.000 2.389 365 H HA 0.006 4.564 4.556 0.003 0.000 0.299 365 H C 2.375 177.744 175.328 0.069 0.000 1.081 365 H CA 1.578 57.631 56.048 0.010 0.000 1.345 365 H CB -0.276 29.495 29.762 0.016 0.000 1.393 365 H HN 0.353 nan 8.280 nan 0.000 0.520 366 L N 0.690 122.016 121.223 0.172 0.000 2.046 366 L HA -0.196 4.146 4.340 0.003 0.000 0.208 366 L C 2.225 179.197 176.870 0.171 0.000 1.077 366 L CA 1.046 55.993 54.840 0.177 0.000 0.747 366 L CB -0.359 41.774 42.059 0.123 0.000 0.896 366 L HN 0.205 nan 8.230 nan 0.000 0.432 367 N N -0.299 118.453 118.700 0.086 0.000 2.188 367 N HA -0.123 4.618 4.740 0.003 0.000 0.184 367 N C 1.885 177.426 175.510 0.051 0.000 1.018 367 N CA 1.083 54.165 53.050 0.053 0.000 0.858 367 N CB -0.453 38.043 38.487 0.015 0.000 0.989 367 N HN 0.104 nan 8.380 nan 0.000 0.426 368 V N 0.908 120.856 119.914 0.057 0.000 2.307 368 V HA -0.236 3.885 4.120 0.003 0.000 0.245 368 V C 2.091 178.240 176.094 0.091 0.000 1.045 368 V CA 1.413 63.746 62.300 0.055 0.000 1.024 368 V CB -0.775 31.073 31.823 0.043 0.000 0.651 368 V HN 0.254 nan 8.190 nan 0.000 0.449 369 Y N 1.708 122.028 120.300 0.034 0.000 2.081 369 Y HA -0.323 4.229 4.550 0.003 0.000 0.280 369 Y C 2.629 178.550 175.900 0.035 0.000 1.163 369 Y CA 2.481 60.606 58.100 0.041 0.000 1.135 369 Y CB -0.909 37.587 38.460 0.059 0.000 0.970 369 Y HN 0.224 nan 8.280 nan 0.000 0.498 370 T N 0.996 115.470 114.554 -0.132 0.000 2.746 370 T HA -0.195 4.157 4.350 0.003 0.000 0.267 370 T C 2.122 176.712 174.700 -0.184 0.000 1.039 370 T CA 1.599 63.555 62.100 -0.241 0.000 1.142 370 T CB -0.856 67.987 68.868 -0.041 0.000 0.866 370 T HN 0.535 nan 8.240 nan 0.000 0.444 371 A N 0.866 123.634 122.820 -0.087 0.000 1.877 371 A HA -0.066 4.255 4.320 0.003 0.000 0.216 371 A C 2.588 180.130 177.584 -0.070 0.000 1.186 371 A CA 1.525 53.529 52.037 -0.054 0.000 0.620 371 A CB -1.003 17.989 19.000 -0.012 0.000 0.822 371 A HN 0.361 nan 8.150 nan 0.000 0.443 372 V N 0.328 120.195 119.914 -0.079 0.000 2.307 372 V HA -0.239 3.883 4.120 0.003 0.000 0.245 372 V C 2.536 178.569 176.094 -0.101 0.000 1.045 372 V CA 2.256 64.521 62.300 -0.058 0.000 1.024 372 V CB -0.665 31.146 31.823 -0.020 0.000 0.651 372 V HN 0.712 nan 8.190 nan 0.000 0.449 373 K N 0.551 120.816 120.400 -0.225 0.000 2.113 373 K HA -0.188 4.133 4.320 0.003 0.000 0.208 373 K C 1.961 178.473 176.600 -0.146 0.000 1.047 373 K CA 1.872 58.015 56.287 -0.241 0.000 0.928 373 K CB -0.536 31.642 32.500 -0.537 0.000 0.716 373 K HN 0.513 nan 8.250 nan 0.000 0.446 374 G N 0.053 108.772 108.800 -0.135 0.000 2.650 374 G HA2 -0.027 3.935 3.960 0.003 0.000 0.214 374 G HA3 -0.027 3.935 3.960 0.003 0.000 0.214 374 G C 0.012 174.883 174.900 -0.049 0.000 1.136 374 G CA 0.046 45.098 45.100 -0.081 0.000 0.789 374 G HN 0.263 nan 8.290 nan 0.000 0.536 375 S N 0.356 116.032 115.700 -0.040 0.000 2.565 375 S HA 0.689 5.160 4.470 0.003 0.000 0.290 375 S C 0.736 175.329 174.600 -0.011 0.000 1.150 375 S CA -0.319 57.870 58.200 -0.019 0.000 1.058 375 S CB 1.869 65.064 63.200 -0.007 0.000 1.032 375 S HN 0.668 nan 8.310 nan 0.000 0.510 376 A N 0.000 122.816 122.820 -0.006 0.000 2.254 376 A HA 0.000 4.322 4.320 0.003 0.000 0.244 376 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 376 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 376 A HN 0.000 nan 8.150 nan 0.000 0.486