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 3bvj_1_A DATA FIRST_RESID 34 DATA SEQUENCE KELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KCHEFLIFED RKFADIGNTV DATA SEQUENCE KKQYEGGIFK IASWADLVNA HVVPGSGVVK GLQEVGLPLH RGCLLIAEMS DATA SEQUENCE STGSLATGDY TRAAVRMAEE HSEFVVGFIS GSRVSMKPEF LHLTPGVQLE DATA SEQUENCE AGGDNLGQQY NSPQEVIGKR GSDIIIVGRG IISAADRLEA AEMYRKAAWE DATA SEQUENCE AYLSRLG 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.584 176.600 -0.027 0.000 0.988 34 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 34 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 35 E N 4.511 124.687 120.200 -0.041 0.000 2.414 35 E HA 0.111 4.467 4.350 0.010 0.000 0.263 35 E C -0.534 176.041 176.600 -0.041 0.000 1.000 35 E CA -0.262 56.116 56.400 -0.037 0.000 0.914 35 E CB 0.549 30.214 29.700 -0.058 0.000 0.948 35 E HN 0.529 nan 8.360 nan 0.000 0.444 36 L N 4.057 125.277 121.223 -0.006 0.000 2.380 36 L HA 0.118 4.464 4.340 0.010 0.000 0.273 36 L C 0.753 177.623 176.870 0.000 0.000 1.138 36 L CA -0.523 54.322 54.840 0.008 0.000 0.832 36 L CB 1.005 43.089 42.059 0.041 0.000 1.124 36 L HN 0.669 nan 8.230 nan 0.000 0.454 37 S N 1.794 117.492 115.700 -0.002 0.000 2.572 37 S HA 0.027 4.503 4.470 0.010 0.000 0.267 37 S C 1.146 175.815 174.600 0.116 0.000 1.361 37 S CA -0.334 57.882 58.200 0.026 0.000 1.009 37 S CB 0.352 63.597 63.200 0.075 0.000 0.888 37 S HN 0.382 nan 8.310 nan 0.000 0.553 38 F N 1.832 121.915 119.950 0.223 0.000 2.087 38 F HA 0.012 4.545 4.527 0.009 0.000 0.299 38 F C 2.772 178.636 175.800 0.107 0.000 1.100 38 F CA 1.413 59.475 58.000 0.103 0.000 1.226 38 F CB -1.657 37.362 39.000 0.031 0.000 0.983 38 F HN 0.794 nan 8.300 nan 0.000 0.479 39 G N -0.765 108.225 108.800 0.316 0.000 2.442 39 G HA2 -0.152 3.814 3.960 0.010 0.000 0.219 39 G HA3 -0.152 3.814 3.960 0.010 0.000 0.219 39 G C 1.890 176.876 174.900 0.143 0.000 1.141 39 G CA 1.040 46.263 45.100 0.205 0.000 0.763 39 G HN 0.521 nan 8.290 nan 0.000 0.554 40 A N 0.828 123.725 122.820 0.128 0.000 1.873 40 A HA 0.056 4.382 4.320 0.010 0.000 0.215 40 A C 2.418 180.055 177.584 0.088 0.000 1.186 40 A CA 1.490 53.580 52.037 0.088 0.000 0.616 40 A CB -0.377 18.663 19.000 0.067 0.000 0.823 40 A HN 0.335 nan 8.150 nan 0.000 0.442 41 R N -0.299 120.272 120.500 0.119 0.000 2.159 41 R HA -0.102 4.244 4.340 0.010 0.000 0.237 41 R C 2.199 178.549 176.300 0.083 0.000 1.131 41 R CA 1.102 57.267 56.100 0.109 0.000 0.982 41 R CB -0.437 29.963 30.300 0.167 0.000 0.868 41 R HN 0.511 nan 8.270 nan 0.000 0.453 42 A N 0.860 123.738 122.820 0.097 0.000 2.121 42 A HA -0.127 4.199 4.320 0.010 0.000 0.218 42 A C 1.413 179.025 177.584 0.046 0.000 1.154 42 A CA 1.082 53.161 52.037 0.070 0.000 0.679 42 A CB -0.044 19.006 19.000 0.083 0.000 0.795 42 A HN 0.313 nan 8.150 nan 0.000 0.458 43 E N -0.668 119.560 120.200 0.046 0.000 2.481 43 E HA 0.228 4.584 4.350 0.010 0.000 0.198 43 E C -0.451 176.159 176.600 0.017 0.000 1.027 43 E CA -0.474 55.944 56.400 0.030 0.000 0.900 43 E CB 0.125 29.846 29.700 0.035 0.000 0.993 43 E HN 0.521 nan 8.360 nan 0.000 0.482 44 L N 2.214 123.446 121.223 0.014 0.000 2.559 44 L HA -0.055 4.291 4.340 0.010 0.000 0.282 44 L C -1.377 175.483 176.870 -0.016 0.000 1.232 44 L CA -0.841 53.999 54.840 -0.001 0.000 0.885 44 L CB 0.216 42.270 42.059 -0.009 0.000 1.131 44 L HN -0.096 nan 8.230 nan 0.000 0.498 45 P HA -0.159 nan 4.420 nan 0.000 0.216 45 P C 0.759 178.037 177.300 -0.037 0.000 1.153 45 P CA 1.538 64.626 63.100 -0.021 0.000 0.858 45 P CB 0.141 31.832 31.700 -0.016 0.000 0.789 46 R N -1.418 119.051 120.500 -0.051 0.000 2.356 46 R HA 0.185 4.531 4.340 0.010 0.000 0.234 46 R C 0.374 176.612 176.300 -0.104 0.000 0.929 46 R CA -0.575 55.480 56.100 -0.075 0.000 1.084 46 R CB -0.533 29.715 30.300 -0.086 0.000 1.105 46 R HN 0.189 nan 8.270 nan 0.000 0.515 47 I N 1.466 121.987 120.570 -0.081 0.000 2.648 47 I HA -0.115 4.061 4.170 0.010 0.000 0.284 47 I C 0.621 176.705 176.117 -0.056 0.000 1.153 47 I CA 0.009 61.265 61.300 -0.073 0.000 1.426 47 I CB 0.146 38.124 38.000 -0.037 0.000 1.381 47 I HN 0.145 nan 8.210 nan 0.000 0.571 48 H N 9.001 127.993 119.070 -0.129 0.000 2.732 48 H HA 0.167 4.729 4.556 0.010 0.000 0.351 48 H C -1.906 173.370 175.328 -0.087 0.000 1.090 48 H CA -1.461 54.518 56.048 -0.115 0.000 1.431 48 H CB 1.351 31.033 29.762 -0.134 0.000 1.447 48 H HN 0.447 nan 8.280 nan 0.000 0.582 49 P HA -0.182 nan 4.420 nan 0.000 0.216 49 P C 1.628 178.981 177.300 0.088 0.000 1.150 49 P CA 0.886 63.924 63.100 -0.103 0.000 0.843 49 P CB 0.326 31.912 31.700 -0.191 0.000 0.787 50 V N -0.018 120.031 119.914 0.224 0.000 2.358 50 V HA -0.213 3.913 4.120 0.010 0.000 0.246 50 V C 2.487 178.637 176.094 0.093 0.000 1.047 50 V CA 2.101 64.517 62.300 0.193 0.000 1.035 50 V CB -1.761 30.161 31.823 0.166 0.000 0.658 50 V HN 0.102 nan 8.190 nan 0.000 0.452 51 A N -0.470 122.401 122.820 0.084 0.000 1.902 51 A HA -0.241 4.085 4.320 0.010 0.000 0.217 51 A C 2.567 180.162 177.584 0.018 0.000 1.181 51 A CA 2.250 54.291 52.037 0.007 0.000 0.623 51 A CB -0.825 18.167 19.000 -0.013 0.000 0.818 51 A HN 0.473 nan 8.150 nan 0.000 0.443 52 S N -0.453 115.270 115.700 0.037 0.000 2.359 52 S HA -0.234 4.242 4.470 0.010 0.000 0.224 52 S C 2.150 176.775 174.600 0.041 0.000 1.035 52 S CA 2.029 60.251 58.200 0.036 0.000 1.018 52 S CB -0.341 62.877 63.200 0.030 0.000 0.876 52 S HN 0.622 nan 8.310 nan 0.000 0.448 53 K N 0.067 120.497 120.400 0.051 0.000 2.063 53 K HA -0.140 4.186 4.320 0.010 0.000 0.208 53 K C 2.197 178.817 176.600 0.033 0.000 1.048 53 K CA 1.638 57.954 56.287 0.048 0.000 0.928 53 K CB -0.400 32.139 32.500 0.066 0.000 0.713 53 K HN 0.390 nan 8.250 nan 0.000 0.442 54 L N 1.508 122.743 121.223 0.019 0.000 1.994 54 L HA -0.138 4.208 4.340 0.010 0.000 0.208 54 L C 2.020 178.866 176.870 -0.039 0.000 1.071 54 L CA 1.567 56.400 54.840 -0.011 0.000 0.745 54 L CB -0.464 41.572 42.059 -0.038 0.000 0.892 54 L HN 0.234 nan 8.230 nan 0.000 0.431 55 L N -0.815 120.388 121.223 -0.033 0.000 2.046 55 L HA -0.208 4.138 4.340 0.010 0.000 0.208 55 L C 2.802 179.707 176.870 0.059 0.000 1.077 55 L CA 1.292 56.119 54.840 -0.022 0.000 0.747 55 L CB -0.520 41.570 42.059 0.051 0.000 0.896 55 L HN 0.258 nan 8.230 nan 0.000 0.432 56 R N 0.163 120.700 120.500 0.062 0.000 2.103 56 R HA -0.227 4.119 4.340 0.010 0.000 0.234 56 R C 2.276 178.617 176.300 0.069 0.000 1.132 56 R CA 2.114 58.259 56.100 0.076 0.000 0.925 56 R CB -0.837 29.496 30.300 0.056 0.000 0.842 56 R HN 0.312 nan 8.270 nan 0.000 0.430 57 L N -1.336 119.912 121.223 0.041 0.000 2.191 57 L HA -0.051 4.295 4.340 0.010 0.000 0.212 57 L C 2.157 179.040 176.870 0.021 0.000 1.103 57 L CA 1.624 56.483 54.840 0.033 0.000 0.769 57 L CB -0.592 41.488 42.059 0.034 0.000 0.908 57 L HN 0.082 nan 8.230 nan 0.000 0.438 58 M N -0.483 119.123 119.600 0.008 0.000 2.067 58 M HA -0.196 4.290 4.480 0.010 0.000 0.260 58 M C 2.478 178.867 176.300 0.147 0.000 1.069 58 M CA 2.029 57.333 55.300 0.006 0.000 1.117 58 M CB -0.424 32.058 32.600 -0.197 0.000 1.334 58 M HN 0.385 nan 8.290 nan 0.000 0.407 59 Q N 1.028 120.993 119.800 0.274 0.000 2.045 59 Q HA -0.226 4.120 4.340 0.010 0.000 0.206 59 Q C 1.889 177.978 176.000 0.149 0.000 0.991 59 Q CA 2.089 58.112 55.803 0.367 0.000 0.851 59 Q CB -0.279 28.650 28.738 0.319 0.000 0.911 59 Q HN 0.357 nan 8.270 nan 0.000 0.418 60 K N -0.254 120.193 120.400 0.079 0.000 2.044 60 K HA -0.191 4.135 4.320 0.010 0.000 0.210 60 K C 1.547 178.118 176.600 -0.049 0.000 1.049 60 K CA 1.817 58.119 56.287 0.025 0.000 0.927 60 K CB -0.037 32.480 32.500 0.028 0.000 0.713 60 K HN 0.107 nan 8.250 nan 0.000 0.443 61 K N 0.214 120.558 120.400 -0.095 0.000 2.393 61 K HA 0.042 4.368 4.320 0.010 0.000 0.193 61 K C -0.551 175.843 176.600 -0.343 0.000 1.026 61 K CA 0.231 56.429 56.287 -0.149 0.000 1.064 61 K CB 0.522 32.974 32.500 -0.079 0.000 0.833 61 K HN 0.195 nan 8.250 nan 0.000 0.521 62 E N 1.074 120.898 120.200 -0.626 0.000 2.271 62 E HA -0.189 4.167 4.350 0.010 0.000 0.223 62 E C -0.686 175.253 176.600 -1.102 0.000 1.223 62 E CA 0.533 55.978 56.400 -1.591 0.000 0.704 62 E CB -1.508 27.407 29.700 -1.308 0.000 1.194 62 E HN 0.171 nan 8.360 nan 0.000 0.375 63 T N 0.713 114.969 114.554 -0.497 0.000 2.921 63 T HA 0.414 4.770 4.350 0.010 0.000 0.297 63 T C -0.428 174.366 174.700 0.156 0.000 1.013 63 T CA -0.587 61.483 62.100 -0.050 0.000 0.990 63 T CB 0.861 69.696 68.868 -0.055 0.000 1.023 63 T HN 0.268 nan 8.240 nan 0.000 0.447 64 N N 4.694 123.563 118.700 0.280 0.000 2.497 64 N HA 0.186 4.932 4.740 0.010 0.000 0.284 64 N C -0.704 174.871 175.510 0.109 0.000 1.459 64 N CA -0.510 52.620 53.050 0.133 0.000 0.899 64 N CB 0.226 38.802 38.487 0.149 0.000 1.316 64 N HN 0.418 nan 8.380 nan 0.000 0.500 65 L N 0.703 121.981 121.223 0.091 0.000 2.272 65 L HA 0.504 4.850 4.340 0.010 0.000 0.289 65 L C -0.746 176.132 176.870 0.013 0.000 1.032 65 L CA -0.878 54.001 54.840 0.066 0.000 0.810 65 L CB 1.217 43.320 42.059 0.073 0.000 1.205 65 L HN 0.284 nan 8.230 nan 0.000 0.422 66 C N 6.834 126.141 119.300 0.011 0.000 2.255 66 C HA 0.540 5.006 4.460 0.010 0.000 0.326 66 C C -0.048 174.909 174.990 -0.055 0.000 1.258 66 C CA -1.041 57.974 59.018 -0.004 0.000 1.676 66 C CB -0.267 27.509 27.740 0.060 0.000 2.314 66 C HN 0.864 nan 8.230 nan 0.000 0.509 67 L N 6.303 127.460 121.223 -0.111 0.000 2.361 67 L HA 0.337 4.683 4.340 0.010 0.000 0.278 67 L C 0.563 177.350 176.870 -0.138 0.000 1.113 67 L CA 0.905 55.658 54.840 -0.145 0.000 0.849 67 L CB 1.063 43.008 42.059 -0.190 0.000 1.155 67 L HN 0.775 nan 8.230 nan 0.000 0.452 68 S N 4.811 120.433 115.700 -0.130 0.000 2.411 68 S HA 0.545 5.021 4.470 0.010 0.000 0.304 68 S C 0.467 174.996 174.600 -0.118 0.000 1.098 68 S CA -0.374 57.743 58.200 -0.137 0.000 1.068 68 S CB -0.081 63.055 63.200 -0.106 0.000 1.032 68 S HN 0.873 nan 8.310 nan 0.000 0.511 69 A N 4.713 127.456 122.820 -0.129 0.000 3.091 69 A HA 0.261 4.587 4.320 0.010 0.000 0.264 69 A C -0.122 177.427 177.584 -0.059 0.000 1.673 69 A CA -0.553 51.426 52.037 -0.096 0.000 1.362 69 A CB -0.304 18.637 19.000 -0.099 0.000 1.137 69 A HN 0.740 nan 8.150 nan 0.000 0.617 70 D N 1.848 122.229 120.400 -0.033 0.000 2.508 70 D HA 0.305 4.951 4.640 0.010 0.000 0.224 70 D C 0.149 176.448 176.300 -0.001 0.000 1.171 70 D CA 0.495 54.503 54.000 0.013 0.000 1.006 70 D CB 0.512 41.335 40.800 0.038 0.000 1.073 70 D HN 0.388 nan 8.370 nan 0.000 0.513 71 V N -1.227 118.685 119.914 -0.004 0.000 3.040 71 V HA 0.603 4.729 4.120 0.010 0.000 0.312 71 V C 0.814 176.909 176.094 0.002 0.000 1.115 71 V CA -0.844 61.453 62.300 -0.006 0.000 0.998 71 V CB 2.050 33.865 31.823 -0.014 0.000 1.042 71 V HN 0.163 nan 8.190 nan 0.000 0.433 72 S N 2.152 117.854 115.700 0.004 0.000 2.523 72 S HA 0.439 4.915 4.470 0.010 0.000 0.217 72 S C 0.232 174.842 174.600 0.018 0.000 0.996 72 S CA -0.137 58.071 58.200 0.013 0.000 0.921 72 S CB -0.386 62.821 63.200 0.011 0.000 0.829 72 S HN 0.651 nan 8.310 nan 0.000 0.495 73 L N 1.563 122.792 121.223 0.009 0.000 2.322 73 L HA 0.643 4.989 4.340 0.010 0.000 0.281 73 L C 1.375 178.245 176.870 0.000 0.000 1.014 73 L CA -0.578 54.267 54.840 0.008 0.000 0.815 73 L CB 1.537 43.597 42.059 0.003 0.000 1.247 73 L HN 0.171 nan 8.230 nan 0.000 0.421 74 A N 3.552 126.371 122.820 -0.001 0.000 1.917 74 A HA -0.216 4.110 4.320 0.010 0.000 0.219 74 A C 2.264 179.837 177.584 -0.019 0.000 1.182 74 A CA 1.964 53.991 52.037 -0.017 0.000 0.633 74 A CB -0.467 18.512 19.000 -0.034 0.000 0.819 74 A HN 0.920 nan 8.150 nan 0.000 0.448 75 R N -0.314 120.177 120.500 -0.014 0.000 2.105 75 R HA -0.189 4.157 4.340 0.010 0.000 0.239 75 R C 2.165 178.460 176.300 -0.009 0.000 1.135 75 R CA 1.898 57.991 56.100 -0.011 0.000 0.967 75 R CB -0.281 30.014 30.300 -0.009 0.000 0.861 75 R HN 0.722 nan 8.270 nan 0.000 0.442 76 E N 0.088 120.282 120.200 -0.010 0.000 2.072 76 E HA -0.178 4.178 4.350 0.010 0.000 0.190 76 E C 1.993 178.583 176.600 -0.016 0.000 0.982 76 E CA 0.832 57.225 56.400 -0.012 0.000 0.803 76 E CB -0.054 29.639 29.700 -0.012 0.000 0.755 76 E HN 0.269 nan 8.360 nan 0.000 0.453 77 L N 1.249 122.461 121.223 -0.018 0.000 1.978 77 L HA -0.243 4.103 4.340 0.010 0.000 0.218 77 L C 2.144 179.008 176.870 -0.010 0.000 1.075 77 L CA 1.843 56.669 54.840 -0.023 0.000 0.767 77 L CB -0.615 41.428 42.059 -0.027 0.000 0.890 77 L HN 0.222 nan 8.230 nan 0.000 0.434 78 L N -1.266 119.955 121.223 -0.003 0.000 2.141 78 L HA -0.187 4.159 4.340 0.010 0.000 0.209 78 L C 2.630 179.516 176.870 0.028 0.000 1.094 78 L CA 1.162 56.013 54.840 0.018 0.000 0.763 78 L CB -0.549 41.514 42.059 0.007 0.000 0.908 78 L HN 0.427 nan 8.230 nan 0.000 0.437 79 Q N -0.112 119.694 119.800 0.010 0.000 2.119 79 Q HA -0.144 4.202 4.340 0.010 0.000 0.201 79 Q C 2.373 178.371 176.000 -0.003 0.000 0.972 79 Q CA 1.158 56.967 55.803 0.008 0.000 0.847 79 Q CB -0.048 28.690 28.738 0.001 0.000 0.903 79 Q HN 0.507 nan 8.270 nan 0.000 0.433 80 L N 0.011 121.223 121.223 -0.019 0.000 2.056 80 L HA -0.158 4.188 4.340 0.010 0.000 0.207 80 L C 2.514 179.347 176.870 -0.062 0.000 1.078 80 L CA 0.985 55.797 54.840 -0.046 0.000 0.749 80 L CB -0.577 41.445 42.059 -0.061 0.000 0.901 80 L HN 0.198 nan 8.230 nan 0.000 0.433 81 A N -0.228 122.576 122.820 -0.028 0.000 1.902 81 A HA -0.281 4.045 4.320 0.010 0.000 0.217 81 A C 1.974 179.625 177.584 0.112 0.000 1.181 81 A CA 2.166 54.207 52.037 0.007 0.000 0.623 81 A CB -0.593 18.501 19.000 0.156 0.000 0.818 81 A HN 0.423 nan 8.150 nan 0.000 0.443 82 D N -0.284 120.190 120.400 0.122 0.000 2.077 82 D HA -0.012 4.634 4.640 0.010 0.000 0.196 82 D C 2.126 178.389 176.300 -0.063 0.000 0.986 82 D CA 1.802 55.895 54.000 0.155 0.000 0.829 82 D CB -0.305 40.589 40.800 0.157 0.000 0.983 82 D HN 0.299 nan 8.370 nan 0.000 0.453 83 A N -0.446 122.342 122.820 -0.054 0.000 1.930 83 A HA -0.047 4.279 4.320 0.010 0.000 0.217 83 A C 2.016 179.515 177.584 -0.142 0.000 1.175 83 A CA 1.004 52.988 52.037 -0.089 0.000 0.627 83 A CB -0.411 18.561 19.000 -0.048 0.000 0.815 83 A HN 0.318 nan 8.150 nan 0.000 0.443 84 L N -0.707 120.428 121.223 -0.147 0.000 2.554 84 L HA 0.213 4.559 4.340 0.010 0.000 0.225 84 L C 2.464 179.213 176.870 -0.202 0.000 1.104 84 L CA 0.892 55.639 54.840 -0.156 0.000 0.866 84 L CB -0.730 41.243 42.059 -0.143 0.000 1.047 84 L HN 0.346 nan 8.230 nan 0.000 0.468 85 G N 1.266 109.922 108.800 -0.240 0.000 2.513 85 G HA2 -0.257 3.709 3.960 0.010 0.000 0.219 85 G HA3 -0.257 3.709 3.960 0.010 0.000 0.219 85 G C -0.586 174.309 174.900 -0.008 0.000 1.160 85 G CA 0.934 45.984 45.100 -0.083 0.000 0.767 85 G HN 0.304 nan 8.290 nan 0.000 0.571 86 P HA -0.001 nan 4.420 nan 0.000 0.219 86 P C 1.766 179.045 177.300 -0.034 0.000 1.146 86 P CA 1.414 64.489 63.100 -0.041 0.000 0.808 86 P CB 0.036 31.690 31.700 -0.076 0.000 0.779 87 S N -0.802 114.860 115.700 -0.063 0.000 2.575 87 S HA 0.152 4.628 4.470 0.010 0.000 0.215 87 S C 1.011 175.586 174.600 -0.043 0.000 0.966 87 S CA -0.137 58.032 58.200 -0.051 0.000 0.911 87 S CB -0.607 62.565 63.200 -0.046 0.000 0.780 87 S HN 0.215 nan 8.310 nan 0.000 0.514 88 I N -1.762 118.778 120.570 -0.050 0.000 2.785 88 I HA 0.489 4.665 4.170 0.010 0.000 0.302 88 I C 0.863 176.990 176.117 0.017 0.000 1.069 88 I CA -1.285 59.980 61.300 -0.059 0.000 1.045 88 I CB 1.717 39.604 38.000 -0.188 0.000 1.236 88 I HN 0.103 nan 8.210 nan 0.000 0.429 89 C N 2.947 122.261 119.300 0.023 0.000 2.780 89 C HA 0.533 4.999 4.460 0.010 0.000 0.267 89 C C 0.454 175.522 174.990 0.131 0.000 1.266 89 C CA -0.259 58.800 59.018 0.069 0.000 1.709 89 C CB -0.504 27.235 27.740 -0.002 0.000 1.975 89 C HN 0.867 nan 8.230 nan 0.000 0.582 90 M N 0.643 120.288 119.600 0.075 0.000 2.471 90 M HA 0.524 5.010 4.480 0.010 0.000 0.284 90 M C -2.435 173.838 176.300 -0.046 0.000 1.203 90 M CA -0.589 54.782 55.300 0.119 0.000 0.915 90 M CB 2.048 34.719 32.600 0.119 0.000 1.734 90 M HN 0.246 nan 8.290 nan 0.000 0.485 91 L N 4.169 125.386 121.223 -0.010 0.000 2.343 91 L HA 0.575 4.921 4.340 0.010 0.000 0.278 91 L C -1.108 175.769 176.870 0.012 0.000 0.996 91 L CA -0.356 54.402 54.840 -0.137 0.000 0.831 91 L CB 1.259 43.127 42.059 -0.318 0.000 1.232 91 L HN 0.724 nan 8.230 nan 0.000 0.413 92 K N 3.411 123.759 120.400 -0.087 0.000 2.183 92 K HA 0.510 4.836 4.320 0.010 0.000 0.274 92 K C -0.621 175.804 176.600 -0.292 0.000 1.009 92 K CA -0.391 55.745 56.287 -0.252 0.000 0.888 92 K CB 1.086 33.338 32.500 -0.413 0.000 1.078 92 K HN 0.686 nan 8.250 nan 0.000 0.459 93 T N 0.377 114.747 114.554 -0.306 0.000 2.918 93 T HA 0.334 4.690 4.350 0.010 0.000 0.286 93 T C -0.459 173.999 174.700 -0.404 0.000 1.026 93 T CA -0.887 61.076 62.100 -0.228 0.000 1.031 93 T CB 1.190 70.036 68.868 -0.036 0.000 1.046 93 T HN 0.519 nan 8.240 nan 0.000 0.479 94 H N 2.202 121.182 119.070 -0.149 0.000 2.632 94 H HA 0.324 4.886 4.556 0.009 0.000 0.258 94 H C 1.032 176.243 175.328 -0.196 0.000 1.278 94 H CA -0.559 55.384 56.048 -0.174 0.000 1.352 94 H CB 1.329 31.000 29.762 -0.151 0.000 1.418 94 H HN 0.554 nan 8.280 nan 0.000 0.513 95 V N 2.577 122.387 119.914 -0.173 0.000 2.568 95 V HA -0.214 3.912 4.120 0.010 0.000 0.253 95 V C 1.652 177.411 176.094 -0.558 0.000 1.072 95 V CA 2.356 64.423 62.300 -0.388 0.000 1.084 95 V CB -0.012 31.483 31.823 -0.547 0.000 0.676 95 V HN 0.694 nan 8.190 nan 0.000 0.469 96 D N -1.108 119.009 120.400 -0.471 0.000 2.352 96 D HA -0.062 4.584 4.640 0.010 0.000 0.232 96 D C 1.470 177.764 176.300 -0.011 0.000 1.055 96 D CA 0.596 54.488 54.000 -0.181 0.000 0.891 96 D CB -0.073 40.710 40.800 -0.030 0.000 0.897 96 D HN 0.557 nan 8.370 nan 0.000 0.529 97 I N -0.335 120.215 120.570 -0.034 0.000 4.181 97 I HA 0.099 4.275 4.170 0.010 0.000 0.331 97 I C 0.674 176.807 176.117 0.027 0.000 1.312 97 I CA -0.236 61.062 61.300 -0.003 0.000 1.146 97 I CB 0.880 38.865 38.000 -0.025 0.000 1.074 97 I HN -0.145 nan 8.210 nan 0.000 0.402 98 L N 2.426 123.674 121.223 0.041 0.000 2.456 98 L HA 0.051 4.397 4.340 0.010 0.000 0.277 98 L C 1.105 178.049 176.870 0.124 0.000 1.124 98 L CA -0.068 54.822 54.840 0.083 0.000 0.880 98 L CB 0.294 42.431 42.059 0.129 0.000 1.192 98 L HN 0.252 nan 8.230 nan 0.000 0.463 99 N N 2.041 120.792 118.700 0.085 0.000 2.223 99 N HA -0.132 4.614 4.740 0.010 0.000 0.185 99 N C 0.554 176.126 175.510 0.103 0.000 1.016 99 N CA 1.086 54.187 53.050 0.085 0.000 0.863 99 N CB 0.022 38.540 38.487 0.051 0.000 0.983 99 N HN 0.647 nan 8.380 nan 0.000 0.429 100 D N -0.895 119.564 120.400 0.098 0.000 2.772 100 D HA 0.009 4.655 4.640 0.010 0.000 0.272 100 D C -0.144 176.211 176.300 0.091 0.000 1.314 100 D CA -0.780 53.268 54.000 0.079 0.000 0.835 100 D CB -1.279 39.539 40.800 0.029 0.000 1.080 100 D HN 0.027 nan 8.370 nan 0.000 0.482 101 F N 2.834 122.811 119.950 0.045 0.000 2.623 101 F HA 0.235 4.768 4.527 0.011 0.000 0.386 101 F C 0.342 176.173 175.800 0.052 0.000 1.068 101 F CA 0.456 58.489 58.000 0.056 0.000 1.265 101 F CB 0.536 39.640 39.000 0.174 0.000 1.026 101 F HN 0.107 nan 8.300 nan 0.000 0.568 102 T N 3.710 117.680 114.554 -0.973 0.000 2.864 102 T HA 0.385 4.741 4.350 0.010 0.000 0.299 102 T C 0.692 174.669 174.700 -1.206 0.000 1.166 102 T CA -0.972 60.562 62.100 -0.944 0.000 1.007 102 T CB 1.240 69.886 68.868 -0.370 0.000 1.219 102 T HN 0.644 nan 8.240 nan 0.000 0.506 103 L N 0.319 121.147 121.223 -0.658 0.000 2.191 103 L HA -0.010 4.336 4.340 0.010 0.000 0.212 103 L C 2.331 179.049 176.870 -0.253 0.000 1.103 103 L CA 1.465 56.112 54.840 -0.321 0.000 0.769 103 L CB -0.500 41.545 42.059 -0.024 0.000 0.908 103 L HN 0.805 nan 8.230 nan 0.000 0.438 104 D N -0.366 119.890 120.400 -0.241 0.000 2.144 104 D HA -0.153 4.493 4.640 0.010 0.000 0.199 104 D C 2.172 178.362 176.300 -0.183 0.000 0.984 104 D CA 0.855 54.756 54.000 -0.165 0.000 0.834 104 D CB 0.196 40.919 40.800 -0.129 0.000 0.955 104 D HN 0.001 nan 8.370 nan 0.000 0.465 105 V N 0.497 120.253 119.914 -0.263 0.000 2.287 105 V HA -0.280 3.846 4.120 0.010 0.000 0.248 105 V C 2.343 178.298 176.094 -0.231 0.000 1.053 105 V CA 1.419 63.582 62.300 -0.229 0.000 1.027 105 V CB -0.424 31.244 31.823 -0.258 0.000 0.646 105 V HN 0.311 nan 8.190 nan 0.000 0.447 106 M N -0.122 119.277 119.600 -0.335 0.000 2.117 106 M HA -0.165 4.321 4.480 0.010 0.000 0.262 106 M C 2.093 178.304 176.300 -0.147 0.000 1.065 106 M CA 1.602 56.685 55.300 -0.361 0.000 1.114 106 M CB -1.449 30.750 32.600 -0.669 0.000 1.361 106 M HN 0.353 nan 8.290 nan 0.000 0.408 107 K N 0.472 120.810 120.400 -0.104 0.000 2.032 107 K HA -0.191 4.135 4.320 0.010 0.000 0.209 107 K C 1.823 178.398 176.600 -0.041 0.000 1.048 107 K CA 1.396 57.659 56.287 -0.041 0.000 0.927 107 K CB 0.072 32.548 32.500 -0.040 0.000 0.712 107 K HN 0.225 nan 8.250 nan 0.000 0.441 108 E N 0.872 121.037 120.200 -0.059 0.000 2.110 108 E HA -0.189 4.167 4.350 0.010 0.000 0.193 108 E C 2.051 178.639 176.600 -0.019 0.000 0.988 108 E CA 0.741 57.117 56.400 -0.040 0.000 0.804 108 E CB -0.274 29.400 29.700 -0.045 0.000 0.745 108 E HN 0.266 nan 8.360 nan 0.000 0.458 109 L N 1.054 122.262 121.223 -0.025 0.000 2.046 109 L HA -0.109 4.237 4.340 0.010 0.000 0.208 109 L C 2.234 179.124 176.870 0.033 0.000 1.077 109 L CA 1.272 56.130 54.840 0.031 0.000 0.747 109 L CB -0.386 41.675 42.059 0.005 0.000 0.896 109 L HN 0.033 nan 8.230 nan 0.000 0.432 110 I N -1.046 119.533 120.570 0.013 0.000 2.208 110 I HA -0.342 3.834 4.170 0.010 0.000 0.245 110 I C 2.219 178.296 176.117 -0.066 0.000 1.097 110 I CA 1.735 63.036 61.300 0.001 0.000 1.363 110 I CB -0.729 37.300 38.000 0.047 0.000 1.051 110 I HN 0.291 nan 8.210 nan 0.000 0.413 111 T N 1.354 115.876 114.554 -0.053 0.000 2.684 111 T HA -0.162 4.194 4.350 0.010 0.000 0.267 111 T C 1.925 176.553 174.700 -0.121 0.000 1.036 111 T CA 1.381 63.435 62.100 -0.077 0.000 1.148 111 T CB -0.329 68.507 68.868 -0.054 0.000 0.863 111 T HN 0.255 nan 8.240 nan 0.000 0.436 112 L N 0.641 121.819 121.223 -0.075 0.000 2.056 112 L HA -0.047 4.299 4.340 0.010 0.000 0.207 112 L C 3.081 179.800 176.870 -0.253 0.000 1.078 112 L CA 1.082 55.901 54.840 -0.034 0.000 0.749 112 L CB -0.750 41.430 42.059 0.202 0.000 0.901 112 L HN 0.234 nan 8.230 nan 0.000 0.433 113 A N 0.504 123.007 122.820 -0.528 0.000 1.892 113 A HA -0.262 4.064 4.320 0.010 0.000 0.218 113 A C 2.343 179.539 177.584 -0.648 0.000 1.188 113 A CA 2.047 53.371 52.037 -1.188 0.000 0.631 113 A CB -0.410 18.209 19.000 -0.635 0.000 0.822 113 A HN 0.351 nan 8.150 nan 0.000 0.447 114 K N -1.153 119.045 120.400 -0.337 0.000 2.057 114 K HA -0.114 4.212 4.320 0.010 0.000 0.206 114 K C 2.218 178.694 176.600 -0.207 0.000 1.050 114 K CA 1.153 57.311 56.287 -0.214 0.000 0.935 114 K CB -0.565 31.852 32.500 -0.139 0.000 0.715 114 K HN 0.615 nan 8.250 nan 0.000 0.439 115 C N 1.172 120.317 119.300 -0.258 0.000 2.436 115 C HA -0.118 4.348 4.460 0.010 0.000 0.277 115 C C 2.377 177.187 174.990 -0.300 0.000 1.241 115 C CA 0.862 59.690 59.018 -0.318 0.000 1.721 115 C CB -0.847 26.607 27.740 -0.476 0.000 2.043 115 C HN 0.440 nan 8.230 nan 0.000 0.472 116 H N 0.122 119.155 119.070 -0.062 0.000 2.553 116 H HA 0.206 4.768 4.556 0.010 0.000 0.265 116 H C 0.331 175.679 175.328 0.032 0.000 0.964 116 H CA 0.765 56.835 56.048 0.036 0.000 1.156 116 H CB -0.368 29.518 29.762 0.206 0.000 1.411 116 H HN 0.659 nan 8.280 nan 0.000 0.558 117 E N 0.227 120.413 120.200 -0.023 0.000 2.442 117 E HA -0.185 4.171 4.350 0.010 0.000 0.177 117 E C -1.020 175.638 176.600 0.096 0.000 1.505 117 E CA 0.310 56.698 56.400 -0.021 0.000 0.662 117 E CB -1.890 27.828 29.700 0.029 0.000 1.117 117 E HN 0.366 nan 8.360 nan 0.000 0.375 118 F N -1.603 118.384 119.950 0.062 0.000 2.629 118 F HA 0.743 5.276 4.527 0.010 0.000 0.316 118 F C -0.514 175.323 175.800 0.063 0.000 1.081 118 F CA -1.583 56.449 58.000 0.052 0.000 0.954 118 F CB 1.017 40.049 39.000 0.054 0.000 1.337 118 F HN -0.086 nan 8.300 nan 0.000 0.474 119 L N 2.217 123.638 121.223 0.329 0.000 2.379 119 L HA 0.529 4.875 4.340 0.010 0.000 0.269 119 L C -0.441 176.666 176.870 0.395 0.000 1.084 119 L CA -0.946 54.041 54.840 0.245 0.000 0.802 119 L CB 1.736 43.887 42.059 0.153 0.000 1.175 119 L HN 0.584 nan 8.230 nan 0.000 0.448 120 I N 2.215 122.984 120.570 0.331 0.000 2.336 120 I HA 0.212 4.388 4.170 0.010 0.000 0.292 120 I C -0.800 175.543 176.117 0.376 0.000 0.991 120 I CA -0.239 61.294 61.300 0.389 0.000 1.227 120 I CB 1.365 39.620 38.000 0.424 0.000 1.366 120 I HN 0.310 nan 8.210 nan 0.000 0.466 121 F N 7.083 127.124 119.950 0.151 0.000 2.434 121 F HA 0.436 4.969 4.527 0.009 0.000 0.355 121 F C -0.139 175.699 175.800 0.063 0.000 1.115 121 F CA -1.596 56.443 58.000 0.065 0.000 1.010 121 F CB 1.014 40.017 39.000 0.006 0.000 1.234 121 F HN 0.392 nan 8.300 nan 0.000 0.439 122 E N 3.946 124.298 120.200 0.254 0.000 2.180 122 E HA 0.107 4.463 4.350 0.010 0.000 0.283 122 E C -0.811 175.677 176.600 -0.187 0.000 1.061 122 E CA 0.089 56.497 56.400 0.013 0.000 0.861 122 E CB 0.393 30.129 29.700 0.061 0.000 1.056 122 E HN 0.501 nan 8.360 nan 0.000 0.407 123 D N 3.953 124.008 120.400 -0.576 0.000 2.713 123 D HA 0.056 4.702 4.640 0.010 0.000 0.229 123 D C 0.644 176.810 176.300 -0.222 0.000 1.136 123 D CA -0.110 53.544 54.000 -0.577 0.000 1.010 123 D CB 0.015 40.252 40.800 -0.939 0.000 1.084 123 D HN 0.362 nan 8.370 nan 0.000 0.495 124 R N 1.832 122.195 120.500 -0.229 0.000 2.246 124 R HA 0.104 4.450 4.340 0.010 0.000 0.199 124 R C 0.309 176.366 176.300 -0.405 0.000 0.984 124 R CA 0.353 56.204 56.100 -0.415 0.000 1.015 124 R CB -0.206 29.595 30.300 -0.831 0.000 0.930 124 R HN 0.103 nan 8.270 nan 0.000 0.475 125 K N 0.877 121.130 120.400 -0.245 0.000 3.419 125 K HA -0.196 4.130 4.320 0.010 0.000 0.272 125 K C -1.035 175.512 176.600 -0.089 0.000 0.973 125 K CA 0.509 56.693 56.287 -0.172 0.000 0.749 125 K CB -1.971 30.453 32.500 -0.127 0.000 1.403 125 K HN 0.143 nan 8.250 nan 0.000 0.456 126 F N 0.495 120.435 119.950 -0.017 0.000 2.607 126 F HA 0.035 4.567 4.527 0.009 0.000 0.374 126 F C 1.377 177.212 175.800 0.058 0.000 1.104 126 F CA 0.880 58.886 58.000 0.009 0.000 1.296 126 F CB 0.742 39.712 39.000 -0.050 0.000 1.085 126 F HN 0.373 nan 8.300 nan 0.000 0.584 127 A N 1.733 124.709 122.820 0.260 0.000 2.536 127 A HA 0.179 4.505 4.320 0.010 0.000 0.220 127 A C -0.417 177.252 177.584 0.142 0.000 0.949 127 A CA -0.429 51.734 52.037 0.209 0.000 1.224 127 A CB -0.277 18.873 19.000 0.249 0.000 1.202 127 A HN 0.632 nan 8.150 nan 0.000 0.448 128 D N 0.021 120.504 120.400 0.138 0.000 2.616 128 D HA 0.536 5.182 4.640 0.010 0.000 0.260 128 D C 0.523 176.862 176.300 0.065 0.000 1.158 128 D CA -0.323 53.734 54.000 0.095 0.000 1.085 128 D CB 1.412 42.274 40.800 0.103 0.000 1.222 128 D HN 0.451 nan 8.370 nan 0.000 0.626 129 I N -1.717 118.880 120.570 0.045 0.000 2.938 129 I HA 0.305 4.481 4.170 0.010 0.000 0.285 129 I C 1.547 177.673 176.117 0.014 0.000 1.182 129 I CA -0.372 60.942 61.300 0.024 0.000 1.388 129 I CB 0.509 38.520 38.000 0.019 0.000 1.390 129 I HN 0.370 nan 8.210 nan 0.000 0.600 130 G N 2.854 111.650 108.800 -0.006 0.000 2.469 130 G HA2 -0.368 3.598 3.960 0.010 0.000 0.219 130 G HA3 -0.368 3.598 3.960 0.010 0.000 0.219 130 G C 1.284 176.173 174.900 -0.018 0.000 1.150 130 G CA 1.458 46.543 45.100 -0.025 0.000 0.763 130 G HN 0.882 nan 8.290 nan 0.000 0.561 131 N N -0.180 118.516 118.700 -0.006 0.000 2.149 131 N HA -0.094 4.652 4.740 0.010 0.000 0.188 131 N C 2.209 177.726 175.510 0.012 0.000 1.019 131 N CA 2.000 55.050 53.050 -0.000 0.000 0.857 131 N CB -0.208 38.281 38.487 0.004 0.000 0.997 131 N HN 0.276 nan 8.380 nan 0.000 0.426 132 T N -0.617 113.953 114.554 0.026 0.000 2.852 132 T HA -0.055 4.301 4.350 0.010 0.000 0.256 132 T C 2.016 176.757 174.700 0.068 0.000 1.038 132 T CA 1.262 63.392 62.100 0.049 0.000 1.141 132 T CB -0.428 68.475 68.868 0.059 0.000 0.869 132 T HN 0.266 nan 8.240 nan 0.000 0.439 133 V N 2.560 122.508 119.914 0.055 0.000 2.392 133 V HA -0.246 3.880 4.120 0.010 0.000 0.249 133 V C 2.349 178.415 176.094 -0.048 0.000 1.059 133 V CA 2.033 64.355 62.300 0.037 0.000 1.051 133 V CB -1.127 30.677 31.823 -0.031 0.000 0.658 133 V HN 0.607 nan 8.190 nan 0.000 0.455 134 K N 1.341 121.719 120.400 -0.037 0.000 2.074 134 K HA -0.248 4.078 4.320 0.010 0.000 0.209 134 K C 2.138 178.756 176.600 0.030 0.000 1.048 134 K CA 2.142 58.420 56.287 -0.016 0.000 0.926 134 K CB -0.552 31.931 32.500 -0.029 0.000 0.713 134 K HN 0.502 nan 8.250 nan 0.000 0.444 135 K N 0.912 121.339 120.400 0.045 0.000 2.062 135 K HA -0.085 4.241 4.320 0.010 0.000 0.205 135 K C 2.392 179.066 176.600 0.124 0.000 1.051 135 K CA 1.586 57.911 56.287 0.063 0.000 0.941 135 K CB -0.081 32.450 32.500 0.052 0.000 0.719 135 K HN 0.265 nan 8.250 nan 0.000 0.440 136 Q N -0.435 119.478 119.800 0.189 0.000 2.234 136 Q HA -0.202 4.144 4.340 0.010 0.000 0.206 136 Q C 1.743 178.030 176.000 0.478 0.000 0.980 136 Q CA 1.344 57.344 55.803 0.328 0.000 0.869 136 Q CB -0.099 28.903 28.738 0.440 0.000 0.912 136 Q HN 0.340 nan 8.270 nan 0.000 0.436 137 Y N 0.972 121.354 120.300 0.136 0.000 2.231 137 Y HA -0.057 4.500 4.550 0.012 0.000 0.294 137 Y C 2.025 177.945 175.900 0.034 0.000 1.120 137 Y CA 1.294 59.413 58.100 0.032 0.000 1.141 137 Y CB -0.007 38.212 38.460 -0.402 0.000 1.022 137 Y HN 0.034 nan 8.280 nan 0.000 0.523 138 E N -0.400 119.789 120.200 -0.019 0.000 2.076 138 E HA 0.085 4.441 4.350 0.010 0.000 0.190 138 E C 1.316 177.915 176.600 -0.002 0.000 0.979 138 E CA 0.775 57.106 56.400 -0.115 0.000 0.807 138 E CB -0.249 29.393 29.700 -0.098 0.000 0.761 138 E HN 0.474 nan 8.360 nan 0.000 0.454 139 G N -0.910 107.926 108.800 0.060 0.000 3.039 139 G HA2 0.491 4.457 3.960 0.010 0.000 0.159 139 G HA3 0.491 4.457 3.960 0.010 0.000 0.159 139 G C 0.312 175.266 174.900 0.090 0.000 1.284 139 G CA -0.153 44.986 45.100 0.065 0.000 0.996 139 G HN 0.515 nan 8.290 nan 0.000 0.592 140 G N -0.596 108.234 108.800 0.050 0.000 2.601 140 G HA2 -0.171 3.795 3.960 0.010 0.000 0.261 140 G HA3 -0.171 3.795 3.960 0.010 0.000 0.261 140 G C 1.126 176.020 174.900 -0.010 0.000 1.289 140 G CA 1.063 46.162 45.100 -0.001 0.000 0.920 140 G HN 1.590 nan 8.290 nan 0.000 0.571 141 I N -3.320 117.162 120.570 -0.147 0.000 2.716 141 I HA 0.263 4.439 4.170 0.010 0.000 0.259 141 I C 2.336 178.509 176.117 0.094 0.000 1.172 141 I CA 1.302 62.553 61.300 -0.082 0.000 1.478 141 I CB -0.303 37.584 38.000 -0.188 0.000 1.104 141 I HN 0.262 nan 8.210 nan 0.000 0.439 142 F N 1.883 121.877 119.950 0.074 0.000 2.367 142 F HA 0.139 4.672 4.527 0.010 0.000 0.298 142 F C 1.108 177.172 175.800 0.440 0.000 1.094 142 F CA -0.202 57.850 58.000 0.087 0.000 1.409 142 F CB -0.878 38.104 39.000 -0.030 0.000 1.064 142 F HN -0.005 nan 8.300 nan 0.000 0.528 143 K N 0.648 121.307 120.400 0.432 0.000 3.777 143 K HA -0.247 4.079 4.320 0.010 0.000 0.276 143 K C 0.974 177.672 176.600 0.164 0.000 0.877 143 K CA 0.037 56.495 56.287 0.285 0.000 0.724 143 K CB -1.637 31.028 32.500 0.276 0.000 1.589 143 K HN 0.351 nan 8.250 nan 0.000 0.444 144 I N 0.274 120.875 120.570 0.051 0.000 2.226 144 I HA -0.322 3.854 4.170 0.010 0.000 0.245 144 I C 2.501 178.197 176.117 -0.702 0.000 1.100 144 I CA 1.719 62.751 61.300 -0.447 0.000 1.374 144 I CB -0.224 37.782 38.000 0.010 0.000 1.057 144 I HN 0.614 nan 8.210 nan 0.000 0.413 145 A N 0.530 123.079 122.820 -0.452 0.000 2.019 145 A HA -0.212 4.114 4.320 0.010 0.000 0.219 145 A C 2.457 179.846 177.584 -0.325 0.000 1.164 145 A CA 1.953 53.639 52.037 -0.585 0.000 0.644 145 A CB -0.752 17.643 19.000 -1.007 0.000 0.805 145 A HN 0.547 nan 8.150 nan 0.000 0.449 146 S N -0.875 114.689 115.700 -0.227 0.000 2.447 146 S HA -0.115 4.361 4.470 0.010 0.000 0.233 146 S C 1.586 176.253 174.600 0.111 0.000 1.006 146 S CA 1.057 59.248 58.200 -0.015 0.000 0.957 146 S CB -0.578 62.695 63.200 0.121 0.000 0.773 146 S HN 0.990 nan 8.310 nan 0.000 0.507 147 W N 0.077 121.441 121.300 0.105 0.000 2.661 147 W HA 0.645 5.311 4.660 0.010 0.000 0.288 147 W C 0.093 176.692 176.519 0.134 0.000 1.014 147 W CA -0.253 57.159 57.345 0.112 0.000 1.396 147 W CB -0.034 29.501 29.460 0.125 0.000 0.963 147 W HN 0.315 nan 8.180 nan 0.000 0.584 148 A N 2.923 125.591 122.820 -0.252 0.000 2.310 148 A HA 0.224 4.550 4.320 0.010 0.000 0.300 148 A C 1.035 178.665 177.584 0.077 0.000 1.269 148 A CA -0.063 51.925 52.037 -0.081 0.000 0.909 148 A CB 0.322 19.093 19.000 -0.382 0.000 1.144 148 A HN 0.127 nan 8.150 nan 0.000 0.540 149 D N 1.749 122.242 120.400 0.154 0.000 2.104 149 D HA -0.087 4.559 4.640 0.010 0.000 0.194 149 D C 0.367 176.718 176.300 0.086 0.000 0.994 149 D CA 1.563 55.641 54.000 0.130 0.000 0.830 149 D CB 0.120 40.998 40.800 0.131 0.000 0.959 149 D HN 0.511 nan 8.370 nan 0.000 0.452 150 L N 0.165 121.440 121.223 0.087 0.000 2.370 150 L HA 0.413 4.759 4.340 0.010 0.000 0.266 150 L C -0.250 176.685 176.870 0.108 0.000 1.002 150 L CA -0.887 53.934 54.840 -0.033 0.000 0.818 150 L CB 2.735 44.666 42.059 -0.212 0.000 1.325 150 L HN -0.196 nan 8.230 nan 0.000 0.418 151 V N -1.212 118.702 119.914 -0.001 0.000 3.167 151 V HA 0.746 4.872 4.120 0.010 0.000 0.310 151 V C -1.296 174.818 176.094 0.035 0.000 1.207 151 V CA -0.742 61.660 62.300 0.170 0.000 1.059 151 V CB 2.092 34.022 31.823 0.178 0.000 1.079 151 V HN 0.893 nan 8.190 nan 0.000 0.446 152 N N 0.345 119.159 118.700 0.190 0.000 2.469 152 N HA 0.900 5.646 4.740 0.010 0.000 0.286 152 N C -0.806 174.750 175.510 0.077 0.000 1.275 152 N CA -0.225 52.857 53.050 0.053 0.000 0.790 152 N CB 2.123 40.679 38.487 0.114 0.000 1.446 152 N HN 1.546 nan 8.380 nan 0.000 0.501 153 A N -0.311 122.503 122.820 -0.011 0.000 2.549 153 A HA 0.502 4.828 4.320 0.010 0.000 0.297 153 A C -1.317 176.259 177.584 -0.014 0.000 1.061 153 A CA -0.709 51.347 52.037 0.032 0.000 0.690 153 A CB 0.948 19.977 19.000 0.048 0.000 1.287 153 A HN 0.732 nan 8.150 nan 0.000 0.402 154 H N 1.054 120.184 119.070 0.099 0.000 2.562 154 H HA 0.299 4.861 4.556 0.010 0.000 0.352 154 H C 1.363 176.737 175.328 0.077 0.000 1.125 154 H CA 0.838 56.956 56.048 0.118 0.000 1.379 154 H CB 1.855 31.696 29.762 0.132 0.000 1.464 154 H HN 0.654 nan 8.280 nan 0.000 0.563 155 V N 0.851 120.892 119.914 0.212 0.000 3.650 155 V HA -0.013 4.113 4.120 0.010 0.000 0.271 155 V C 2.082 178.134 176.094 -0.070 0.000 1.281 155 V CA 0.507 62.804 62.300 -0.005 0.000 1.120 155 V CB -0.398 31.346 31.823 -0.132 0.000 0.856 155 V HN 0.474 nan 8.190 nan 0.000 0.443 156 V N 2.387 122.336 119.914 0.057 0.000 2.363 156 V HA -0.185 3.941 4.120 0.010 0.000 0.254 156 V C 0.530 176.642 176.094 0.030 0.000 1.074 156 V CA 3.241 65.589 62.300 0.080 0.000 1.069 156 V CB -1.154 30.780 31.823 0.186 0.000 0.659 156 V HN 0.641 nan 8.190 nan 0.000 0.455 157 P HA 0.249 nan 4.420 nan 0.000 0.237 157 P C 0.619 177.916 177.300 -0.005 0.000 1.178 157 P CA 1.212 64.324 63.100 0.021 0.000 0.766 157 P CB -0.464 31.256 31.700 0.034 0.000 0.876 158 G N -0.196 108.587 108.800 -0.028 0.000 2.757 158 G HA2 -0.178 3.788 3.960 0.010 0.000 0.638 158 G HA3 -0.178 3.788 3.960 0.010 0.000 0.638 158 G C 0.879 175.749 174.900 -0.050 0.000 1.344 158 G CA -0.089 44.988 45.100 -0.039 0.000 0.855 158 G HN 0.181 nan 8.290 nan 0.000 0.537 159 S N -0.610 115.058 115.700 -0.053 0.000 2.507 159 S HA 0.147 4.623 4.470 0.010 0.000 0.235 159 S C 2.533 177.053 174.600 -0.135 0.000 0.988 159 S CA 1.521 59.654 58.200 -0.112 0.000 0.944 159 S CB -0.209 62.964 63.200 -0.045 0.000 0.762 159 S HN 2.199 nan 8.310 nan 0.000 0.526 160 G N 1.549 110.309 108.800 -0.067 0.000 2.475 160 G HA2 -0.204 3.762 3.960 0.010 0.000 0.220 160 G HA3 -0.204 3.762 3.960 0.010 0.000 0.220 160 G C 1.399 176.257 174.900 -0.071 0.000 1.125 160 G CA 0.906 45.973 45.100 -0.056 0.000 0.755 160 G HN 0.495 nan 8.290 nan 0.000 0.565 161 V N 0.273 120.149 119.914 -0.063 0.000 2.358 161 V HA -0.144 3.982 4.120 0.010 0.000 0.246 161 V C 2.963 178.998 176.094 -0.098 0.000 1.047 161 V CA 1.944 64.213 62.300 -0.052 0.000 1.035 161 V CB -0.154 31.669 31.823 -0.001 0.000 0.658 161 V HN 0.222 nan 8.190 nan 0.000 0.452 162 V N 0.065 119.895 119.914 -0.140 0.000 2.307 162 V HA -0.255 3.871 4.120 0.010 0.000 0.245 162 V C 2.471 178.461 176.094 -0.174 0.000 1.045 162 V CA 2.461 64.664 62.300 -0.161 0.000 1.024 162 V CB -0.814 30.814 31.823 -0.325 0.000 0.651 162 V HN 0.535 nan 8.190 nan 0.000 0.449 163 K N 0.460 120.740 120.400 -0.200 0.000 2.063 163 K HA -0.148 4.178 4.320 0.010 0.000 0.208 163 K C 2.262 178.787 176.600 -0.125 0.000 1.048 163 K CA 1.618 57.832 56.287 -0.122 0.000 0.928 163 K CB -0.752 31.710 32.500 -0.062 0.000 0.713 163 K HN 0.556 nan 8.250 nan 0.000 0.442 164 G N 1.402 110.133 108.800 -0.114 0.000 2.433 164 G HA2 -0.234 3.732 3.960 0.010 0.000 0.216 164 G HA3 -0.234 3.732 3.960 0.010 0.000 0.216 164 G C 1.487 176.298 174.900 -0.149 0.000 1.186 164 G CA 0.681 45.716 45.100 -0.108 0.000 0.779 164 G HN 0.098 nan 8.290 nan 0.000 0.543 165 L N 0.888 121.990 121.223 -0.201 0.000 2.093 165 L HA -0.126 4.220 4.340 0.010 0.000 0.208 165 L C 3.201 179.855 176.870 -0.359 0.000 1.085 165 L CA 1.655 56.349 54.840 -0.243 0.000 0.755 165 L CB -0.491 41.388 42.059 -0.300 0.000 0.904 165 L HN 0.495 nan 8.230 nan 0.000 0.435 166 Q N -0.039 119.386 119.800 -0.625 0.000 2.297 166 Q HA -0.197 4.149 4.340 0.010 0.000 0.204 166 Q C 1.650 177.349 176.000 -0.502 0.000 0.962 166 Q CA 1.152 56.311 55.803 -1.073 0.000 0.879 166 Q CB -0.263 27.960 28.738 -0.858 0.000 0.947 166 Q HN 0.500 nan 8.270 nan 0.000 0.462 167 E N 0.476 120.511 120.200 -0.276 0.000 2.160 167 E HA -0.156 4.200 4.350 0.010 0.000 0.195 167 E C 1.876 178.387 176.600 -0.149 0.000 0.991 167 E CA 1.593 57.895 56.400 -0.164 0.000 0.810 167 E CB 0.183 29.818 29.700 -0.108 0.000 0.742 167 E HN 0.295 nan 8.360 nan 0.000 0.466 168 V N -0.315 119.510 119.914 -0.149 0.000 2.575 168 V HA -0.016 4.110 4.120 0.010 0.000 0.242 168 V C 2.203 178.200 176.094 -0.163 0.000 1.045 168 V CA 1.533 63.740 62.300 -0.155 0.000 1.065 168 V CB -0.170 31.546 31.823 -0.179 0.000 0.717 168 V HN 0.320 nan 8.190 nan 0.000 0.467 169 G N -0.099 108.635 108.800 -0.110 0.000 2.394 169 G HA2 -0.142 3.824 3.960 0.010 0.000 0.215 169 G HA3 -0.142 3.824 3.960 0.010 0.000 0.215 169 G C 1.605 176.523 174.900 0.029 0.000 1.165 169 G CA 0.679 45.822 45.100 0.073 0.000 0.784 169 G HN 0.393 nan 8.290 nan 0.000 0.535 170 L N 0.976 122.088 121.223 -0.186 0.000 1.989 170 L HA -0.073 4.273 4.340 0.010 0.000 0.211 170 L C 0.097 176.978 176.870 0.019 0.000 1.071 170 L CA 1.447 56.270 54.840 -0.029 0.000 0.749 170 L CB -1.018 40.989 42.059 -0.086 0.000 0.890 170 L HN 0.187 nan 8.230 nan 0.000 0.431 171 P HA -0.154 nan 4.420 nan 0.000 0.219 171 P C 1.429 178.751 177.300 0.037 0.000 1.146 171 P CA 1.328 64.429 63.100 0.002 0.000 0.808 171 P CB 0.079 31.761 31.700 -0.030 0.000 0.779 172 L N -2.807 118.442 121.223 0.044 0.000 2.628 172 L HA 0.149 4.495 4.340 0.010 0.000 0.229 172 L C 0.777 177.767 176.870 0.200 0.000 1.137 172 L CA 0.052 54.936 54.840 0.074 0.000 0.909 172 L CB -0.788 41.272 42.059 0.001 0.000 1.137 172 L HN 0.198 nan 8.230 nan 0.000 0.470 173 H N 0.388 119.513 119.070 0.092 0.000 3.022 173 H HA -0.126 4.436 4.556 0.011 0.000 0.258 173 H C 0.131 175.585 175.328 0.209 0.000 1.212 173 H CA 0.160 56.283 56.048 0.126 0.000 1.126 173 H CB -0.254 29.548 29.762 0.066 0.000 1.267 173 H HN 0.245 nan 8.280 nan 0.000 0.345 174 R N 0.034 120.715 120.500 0.301 0.000 2.546 174 R HA 0.631 4.977 4.340 0.010 0.000 0.266 174 R C 0.997 177.408 176.300 0.185 0.000 1.086 174 R CA 0.203 56.478 56.100 0.291 0.000 1.160 174 R CB 0.716 31.241 30.300 0.375 0.000 1.138 174 R HN 0.313 nan 8.270 nan 0.000 0.567 175 G N -1.184 107.534 108.800 -0.138 0.000 2.569 175 G HA2 0.494 4.460 3.960 0.010 0.000 0.300 175 G HA3 0.494 4.460 3.960 0.010 0.000 0.300 175 G C -1.403 172.998 174.900 -0.832 0.000 1.269 175 G CA -0.357 44.349 45.100 -0.656 0.000 0.959 175 G HN 0.580 nan 8.290 nan 0.000 0.478 176 C N 0.746 119.377 119.300 -1.114 0.000 2.626 176 C HA 0.810 5.276 4.460 0.010 0.000 0.310 176 C C -0.535 174.087 174.990 -0.615 0.000 1.191 176 C CA -0.727 57.779 59.018 -0.854 0.000 1.517 176 C CB 0.041 27.137 27.740 -1.074 0.000 2.102 176 C HN 0.623 nan 8.230 nan 0.000 0.479 177 L N 5.641 126.573 121.223 -0.484 0.000 2.317 177 L HA 0.586 4.932 4.340 0.010 0.000 0.281 177 L C -0.398 176.291 176.870 -0.302 0.000 1.024 177 L CA -0.443 54.134 54.840 -0.438 0.000 0.810 177 L CB 1.274 43.059 42.059 -0.456 0.000 1.240 177 L HN 0.489 nan 8.230 nan 0.000 0.427 178 L N 4.001 125.041 121.223 -0.304 0.000 2.307 178 L HA 0.445 4.791 4.340 0.010 0.000 0.282 178 L C -0.192 176.704 176.870 0.044 0.000 1.051 178 L CA -0.597 54.170 54.840 -0.121 0.000 0.804 178 L CB 1.703 43.693 42.059 -0.115 0.000 1.197 178 L HN 0.498 nan 8.230 nan 0.000 0.431 179 I N 2.957 123.567 120.570 0.067 0.000 2.329 179 I HA 0.061 4.237 4.170 0.010 0.000 0.295 179 I C 1.105 177.373 176.117 0.252 0.000 1.109 179 I CA 0.236 61.614 61.300 0.131 0.000 1.297 179 I CB 1.163 39.173 38.000 0.017 0.000 1.433 179 I HN 0.778 nan 8.210 nan 0.000 0.509 180 A N 5.593 128.558 122.820 0.241 0.000 2.044 180 A HA 0.192 4.518 4.320 0.010 0.000 0.213 180 A C 0.721 178.411 177.584 0.178 0.000 1.169 180 A CA 0.718 52.880 52.037 0.208 0.000 0.724 180 A CB 0.168 19.203 19.000 0.058 0.000 0.840 180 A HN 0.680 nan 8.150 nan 0.000 0.463 181 E N -1.554 118.725 120.200 0.132 0.000 2.413 181 E HA 0.639 4.995 4.350 0.010 0.000 0.277 181 E C -1.424 175.219 176.600 0.073 0.000 0.958 181 E CA -0.577 55.869 56.400 0.076 0.000 0.779 181 E CB 1.870 31.595 29.700 0.042 0.000 1.278 181 E HN 0.244 nan 8.360 nan 0.000 0.456 182 M N 0.727 120.346 119.600 0.032 0.000 2.644 182 M HA 0.234 4.720 4.480 0.010 0.000 0.304 182 M C 0.577 176.876 176.300 -0.002 0.000 1.215 182 M CA -0.632 54.685 55.300 0.028 0.000 0.871 182 M CB 2.124 34.740 32.600 0.027 0.000 1.740 182 M HN 0.637 nan 8.290 nan 0.000 0.464 183 S N -1.023 114.671 115.700 -0.010 0.000 2.558 183 S HA 0.078 4.554 4.470 0.010 0.000 0.217 183 S C 0.536 175.094 174.600 -0.070 0.000 0.975 183 S CA -0.220 57.957 58.200 -0.038 0.000 0.912 183 S CB -0.371 62.799 63.200 -0.050 0.000 0.776 183 S HN 0.703 nan 8.310 nan 0.000 0.526 184 S N 1.736 117.399 115.700 -0.061 0.000 2.610 184 S HA 0.434 4.910 4.470 0.010 0.000 0.273 184 S C -0.038 174.524 174.600 -0.064 0.000 1.274 184 S CA -0.678 57.478 58.200 -0.073 0.000 1.023 184 S CB 0.556 63.719 63.200 -0.060 0.000 0.962 184 S HN 0.249 nan 8.310 nan 0.000 0.523 185 T N 2.144 116.660 114.554 -0.064 0.000 2.871 185 T HA 0.428 4.784 4.350 0.010 0.000 0.296 185 T C 1.466 176.136 174.700 -0.051 0.000 0.998 185 T CA 0.867 62.936 62.100 -0.052 0.000 1.162 185 T CB -0.180 68.660 68.868 -0.046 0.000 0.947 185 T HN 1.547 nan 8.240 nan 0.000 0.536 186 G N 2.760 111.530 108.800 -0.050 0.000 2.143 186 G HA2 -0.293 3.673 3.960 0.010 0.000 0.249 186 G HA3 -0.293 3.673 3.960 0.010 0.000 0.249 186 G C 0.409 175.267 174.900 -0.071 0.000 0.981 186 G CA 0.221 45.289 45.100 -0.054 0.000 0.665 186 G HN 1.074 nan 8.290 nan 0.000 0.528 187 S N -0.508 115.147 115.700 -0.075 0.000 2.593 187 S HA 0.265 4.741 4.470 0.010 0.000 0.300 187 S C 1.618 176.138 174.600 -0.132 0.000 1.267 187 S CA 0.368 58.507 58.200 -0.102 0.000 1.065 187 S CB 0.201 63.351 63.200 -0.083 0.000 0.807 187 S HN 0.618 nan 8.310 nan 0.000 0.499 188 L N 3.974 125.075 121.223 -0.203 0.000 2.628 188 L HA 0.288 4.634 4.340 0.010 0.000 0.229 188 L C 1.402 178.004 176.870 -0.447 0.000 1.137 188 L CA -0.059 54.629 54.840 -0.255 0.000 0.909 188 L CB -0.427 41.485 42.059 -0.244 0.000 1.137 188 L HN 0.748 nan 8.230 nan 0.000 0.470 189 A N 1.315 123.864 122.820 -0.452 0.000 3.056 189 A HA 0.429 4.755 4.320 0.010 0.000 0.274 189 A C 0.538 178.071 177.584 -0.085 0.000 1.661 189 A CA -0.041 51.724 52.037 -0.454 0.000 1.363 189 A CB -0.892 17.974 19.000 -0.225 0.000 1.139 189 A HN 0.335 nan 8.150 nan 0.000 0.598 190 T N -3.137 111.396 114.554 -0.035 0.000 2.883 190 T HA 0.745 5.101 4.350 0.010 0.000 0.296 190 T C 0.853 175.594 174.700 0.068 0.000 1.117 190 T CA 0.185 62.295 62.100 0.017 0.000 1.006 190 T CB 1.263 70.119 68.868 -0.019 0.000 1.191 190 T HN 1.952 nan 8.240 nan 0.000 0.508 191 G N 1.853 110.678 108.800 0.042 0.000 2.660 191 G HA2 -0.364 3.602 3.960 0.010 0.000 0.321 191 G HA3 -0.364 3.602 3.960 0.010 0.000 0.321 191 G C 0.606 175.541 174.900 0.058 0.000 1.246 191 G CA 0.988 46.111 45.100 0.039 0.000 1.000 191 G HN 0.830 nan 8.290 nan 0.000 0.550 192 D N -0.602 119.836 120.400 0.063 0.000 2.178 192 D HA -0.033 4.613 4.640 0.010 0.000 0.201 192 D C 1.870 178.214 176.300 0.074 0.000 0.980 192 D CA 1.683 55.715 54.000 0.055 0.000 0.842 192 D CB -0.249 40.578 40.800 0.044 0.000 0.948 192 D HN 0.487 nan 8.370 nan 0.000 0.472 193 Y N 1.533 121.831 120.300 -0.002 0.000 2.114 193 Y HA -0.257 4.291 4.550 -0.002 0.000 0.284 193 Y C 2.391 178.294 175.900 0.005 0.000 1.143 193 Y CA 1.979 60.081 58.100 0.004 0.000 1.135 193 Y CB -0.308 38.154 38.460 0.004 0.000 0.980 193 Y HN -0.107 nan 8.280 nan 0.000 0.499 194 T N 0.756 115.464 114.554 0.257 0.000 2.684 194 T HA -0.203 4.153 4.350 0.010 0.000 0.267 194 T C 1.845 176.549 174.700 0.007 0.000 1.036 194 T CA 1.852 64.027 62.100 0.125 0.000 1.148 194 T CB -0.269 68.638 68.868 0.065 0.000 0.863 194 T HN 0.343 nan 8.240 nan 0.000 0.436 195 R N 0.939 121.439 120.500 0.000 0.000 2.081 195 R HA 0.025 4.371 4.340 0.010 0.000 0.235 195 R C 2.874 179.155 176.300 -0.032 0.000 1.131 195 R CA 1.224 57.310 56.100 -0.024 0.000 0.960 195 R CB -0.551 29.743 30.300 -0.010 0.000 0.856 195 R HN 0.378 nan 8.270 nan 0.000 0.436 196 A N 1.494 124.284 122.820 -0.051 0.000 1.917 196 A HA -0.193 4.133 4.320 0.010 0.000 0.219 196 A C 2.407 179.947 177.584 -0.075 0.000 1.182 196 A CA 1.889 53.876 52.037 -0.084 0.000 0.633 196 A CB -0.689 18.216 19.000 -0.158 0.000 0.819 196 A HN 0.419 nan 8.150 nan 0.000 0.448 197 A N -0.672 122.103 122.820 -0.076 0.000 1.902 197 A HA -0.018 4.308 4.320 0.010 0.000 0.217 197 A C 2.253 179.915 177.584 0.130 0.000 1.181 197 A CA 1.870 53.917 52.037 0.017 0.000 0.623 197 A CB -0.980 18.072 19.000 0.086 0.000 0.818 197 A HN 0.422 nan 8.150 nan 0.000 0.443 198 V N 0.011 119.962 119.914 0.061 0.000 2.295 198 V HA -0.270 3.856 4.120 0.010 0.000 0.246 198 V C 2.659 178.793 176.094 0.066 0.000 1.049 198 V CA 2.376 64.710 62.300 0.058 0.000 1.024 198 V CB -0.832 30.915 31.823 -0.127 0.000 0.648 198 V HN 0.699 nan 8.190 nan 0.000 0.447 199 R N -0.257 120.263 120.500 0.034 0.000 2.083 199 R HA -0.208 4.138 4.340 0.010 0.000 0.237 199 R C 2.384 178.723 176.300 0.065 0.000 1.137 199 R CA 2.291 58.416 56.100 0.042 0.000 0.951 199 R CB -0.354 29.960 30.300 0.024 0.000 0.851 199 R HN 0.490 nan 8.270 nan 0.000 0.434 200 M N 0.004 119.641 119.600 0.060 0.000 2.108 200 M HA -0.161 4.325 4.480 0.010 0.000 0.261 200 M C 2.135 178.508 176.300 0.122 0.000 1.066 200 M CA 2.070 57.430 55.300 0.100 0.000 1.107 200 M CB -0.136 32.475 32.600 0.019 0.000 1.356 200 M HN 0.361 nan 8.290 nan 0.000 0.406 201 A N 0.325 123.141 122.820 -0.005 0.000 1.883 201 A HA -0.228 4.098 4.320 0.010 0.000 0.217 201 A C 1.806 179.395 177.584 0.008 0.000 1.186 201 A CA 2.125 54.055 52.037 -0.178 0.000 0.624 201 A CB -0.924 17.674 19.000 -0.669 0.000 0.822 201 A HN 0.684 nan 8.150 nan 0.000 0.444 202 E N -0.290 119.945 120.200 0.059 0.000 2.118 202 E HA -0.201 4.155 4.350 0.010 0.000 0.195 202 E C 1.782 178.481 176.600 0.165 0.000 0.992 202 E CA 1.410 57.953 56.400 0.238 0.000 0.804 202 E CB -0.169 29.640 29.700 0.181 0.000 0.741 202 E HN 0.743 nan 8.360 nan 0.000 0.458 203 E N -0.392 119.863 120.200 0.091 0.000 2.481 203 E HA -0.047 4.309 4.350 0.010 0.000 0.195 203 E C 0.133 176.547 176.600 -0.310 0.000 1.047 203 E CA 0.411 56.774 56.400 -0.063 0.000 0.867 203 E CB 0.218 29.889 29.700 -0.049 0.000 0.858 203 E HN 0.347 nan 8.360 nan 0.000 0.513 204 H N -1.119 117.999 119.070 0.079 0.000 2.676 204 H HA 0.099 4.660 4.556 0.008 0.000 0.238 204 H C 1.096 176.500 175.328 0.127 0.000 1.276 204 H CA -0.102 56.000 56.048 0.090 0.000 0.983 204 H CB 0.545 30.352 29.762 0.076 0.000 2.000 204 H HN 0.031 nan 8.280 nan 0.000 0.584 205 S N -0.499 115.319 115.700 0.196 0.000 2.474 205 S HA -0.161 4.316 4.470 0.010 0.000 0.235 205 S C 1.455 176.165 174.600 0.184 0.000 0.997 205 S CA 0.919 59.240 58.200 0.202 0.000 0.949 205 S CB 0.147 63.432 63.200 0.142 0.000 0.766 205 S HN 0.363 nan 8.310 nan 0.000 0.517 206 E N 0.289 120.604 120.200 0.191 0.000 2.265 206 E HA 0.063 4.419 4.350 0.010 0.000 0.196 206 E C 1.245 178.092 176.600 0.412 0.000 0.996 206 E CA 0.920 57.459 56.400 0.232 0.000 0.832 206 E CB -0.236 29.551 29.700 0.145 0.000 0.756 206 E HN 0.720 nan 8.360 nan 0.000 0.491 207 F N -0.952 119.058 119.950 0.100 0.000 2.658 207 F HA 0.239 4.771 4.527 0.009 0.000 0.293 207 F C 0.067 175.730 175.800 -0.229 0.000 0.986 207 F CA -0.295 57.681 58.000 -0.039 0.000 1.182 207 F CB 0.798 39.795 39.000 -0.004 0.000 0.965 207 F HN -0.333 nan 8.300 nan 0.000 0.659 208 V N 3.488 123.292 119.914 -0.182 0.000 2.427 208 V HA 0.155 4.281 4.120 0.010 0.000 0.268 208 V C 1.148 177.117 176.094 -0.209 0.000 1.046 208 V CA 0.338 62.446 62.300 -0.320 0.000 0.970 208 V CB 0.841 32.553 31.823 -0.186 0.000 1.001 208 V HN 0.212 nan 8.190 nan 0.000 0.476 209 V N 2.204 121.892 119.914 -0.377 0.000 3.621 209 V HA 0.797 4.923 4.120 0.010 0.000 0.285 209 V C 0.708 176.743 176.094 -0.098 0.000 1.346 209 V CA 0.891 63.044 62.300 -0.245 0.000 1.104 209 V CB -0.228 31.366 31.823 -0.383 0.000 0.913 209 V HN 1.065 nan 8.190 nan 0.000 0.432 210 G N -0.121 108.465 108.800 -0.356 0.000 2.344 210 G HA2 0.408 4.374 3.960 0.010 0.000 0.282 210 G HA3 0.408 4.374 3.960 0.010 0.000 0.282 210 G C -1.725 172.577 174.900 -0.997 0.000 1.281 210 G CA -0.574 44.160 45.100 -0.611 0.000 0.877 210 G HN 0.192 nan 8.290 nan 0.000 0.494 211 F N -0.176 119.620 119.950 -0.257 0.000 2.576 211 F HA 0.675 5.209 4.527 0.012 0.000 0.313 211 F C 0.035 175.776 175.800 -0.098 0.000 1.078 211 F CA -1.097 56.796 58.000 -0.179 0.000 0.921 211 F CB 2.080 40.996 39.000 -0.139 0.000 1.232 211 F HN 0.193 nan 8.300 nan 0.000 0.459 212 I N 2.546 123.196 120.570 0.134 0.000 2.342 212 I HA 0.488 4.664 4.170 0.010 0.000 0.291 212 I C 0.055 176.277 176.117 0.175 0.000 1.010 212 I CA -0.101 61.280 61.300 0.136 0.000 1.308 212 I CB 0.455 38.520 38.000 0.108 0.000 1.400 212 I HN 0.725 nan 8.210 nan 0.000 0.488 213 S N 2.977 118.774 115.700 0.162 0.000 2.636 213 S HA 0.582 5.058 4.470 0.010 0.000 0.268 213 S C 0.316 174.974 174.600 0.096 0.000 1.159 213 S CA -0.256 58.018 58.200 0.124 0.000 0.815 213 S CB 1.354 64.626 63.200 0.120 0.000 1.130 213 S HN 0.646 nan 8.310 nan 0.000 0.471 214 G N 0.166 109.000 108.800 0.057 0.000 2.838 214 G HA2 0.455 4.421 3.960 0.010 0.000 0.210 214 G HA3 0.455 4.421 3.960 0.010 0.000 0.210 214 G C 0.410 175.326 174.900 0.027 0.000 1.153 214 G CA 0.597 45.723 45.100 0.043 0.000 0.778 214 G HN 1.582 nan 8.290 nan 0.000 0.539 215 S N -1.479 114.222 115.700 0.002 0.000 2.672 215 S HA 0.526 5.002 4.470 0.010 0.000 0.271 215 S C -0.707 173.802 174.600 -0.152 0.000 1.171 215 S CA -0.943 57.227 58.200 -0.051 0.000 0.817 215 S CB 1.711 64.880 63.200 -0.052 0.000 1.150 215 S HN 0.203 nan 8.310 nan 0.000 0.478 216 R N 0.400 120.734 120.500 -0.276 0.000 2.484 216 R HA 0.362 4.708 4.340 0.010 0.000 0.293 216 R C 0.886 176.999 176.300 -0.312 0.000 1.023 216 R CA 0.482 56.236 56.100 -0.577 0.000 1.037 216 R CB 0.363 30.419 30.300 -0.407 0.000 0.951 216 R HN 0.783 nan 8.270 nan 0.000 0.418 217 V N 0.004 119.773 119.914 -0.241 0.000 3.484 217 V HA 0.227 4.353 4.120 0.010 0.000 0.252 217 V C 0.375 176.370 176.094 -0.165 0.000 1.282 217 V CA 0.316 62.490 62.300 -0.209 0.000 1.104 217 V CB 0.866 32.458 31.823 -0.385 0.000 0.868 217 V HN 0.522 nan 8.190 nan 0.000 0.457 218 S N 0.296 116.025 115.700 0.048 0.000 2.472 218 S HA 0.574 5.050 4.470 0.010 0.000 0.303 218 S C 0.600 175.338 174.600 0.230 0.000 1.099 218 S CA -0.619 57.663 58.200 0.135 0.000 1.077 218 S CB 1.621 64.970 63.200 0.248 0.000 1.031 218 S HN 0.196 nan 8.310 nan 0.000 0.487 219 M N 2.941 122.638 119.600 0.160 0.000 2.476 219 M HA 0.155 4.641 4.480 0.010 0.000 0.262 219 M C 0.422 176.835 176.300 0.188 0.000 1.079 219 M CA 0.847 56.232 55.300 0.141 0.000 1.104 219 M CB -1.148 31.506 32.600 0.089 0.000 1.409 219 M HN 0.547 nan 8.290 nan 0.000 0.467 220 K N 1.866 122.429 120.400 0.273 0.000 2.349 220 K HA 0.111 4.437 4.320 0.010 0.000 0.288 220 K C -1.581 175.166 176.600 0.245 0.000 1.058 220 K CA -1.217 55.219 56.287 0.248 0.000 0.953 220 K CB 0.684 33.377 32.500 0.322 0.000 0.997 220 K HN -0.014 nan 8.250 nan 0.000 0.477 221 P HA -0.092 nan 4.420 nan 0.000 0.230 221 P C 0.133 177.473 177.300 0.067 0.000 1.158 221 P CA 0.907 64.089 63.100 0.137 0.000 0.769 221 P CB 0.396 32.156 31.700 0.099 0.000 0.807 222 E N -0.567 119.594 120.200 -0.066 0.000 2.268 222 E HA -0.023 4.333 4.350 0.010 0.000 0.195 222 E C 0.330 176.746 176.600 -0.307 0.000 0.995 222 E CA 0.574 56.837 56.400 -0.228 0.000 0.836 222 E CB -0.643 28.807 29.700 -0.417 0.000 0.763 222 E HN 0.362 nan 8.360 nan 0.000 0.491 223 F N 0.383 120.348 119.950 0.025 0.000 2.394 223 F HA 0.292 4.827 4.527 0.014 0.000 0.340 223 F C 0.303 176.043 175.800 -0.100 0.000 1.105 223 F CA -1.095 56.862 58.000 -0.073 0.000 1.124 223 F CB 0.753 39.743 39.000 -0.016 0.000 1.145 223 F HN -0.229 nan 8.300 nan 0.000 0.505 224 L N 3.324 124.568 121.223 0.035 0.000 2.375 224 L HA 0.362 4.708 4.340 0.010 0.000 0.271 224 L C -0.805 176.002 176.870 -0.106 0.000 1.107 224 L CA -0.543 54.292 54.840 -0.007 0.000 0.806 224 L CB 0.569 42.591 42.059 -0.061 0.000 1.146 224 L HN 0.546 nan 8.230 nan 0.000 0.447 225 H N 2.401 121.573 119.070 0.170 0.000 2.587 225 H HA 0.564 5.125 4.556 0.008 0.000 0.325 225 H C -1.108 174.280 175.328 0.101 0.000 1.012 225 H CA -0.520 55.632 56.048 0.173 0.000 1.213 225 H CB 1.328 31.188 29.762 0.163 0.000 1.431 225 H HN 0.236 nan 8.280 nan 0.000 0.492 226 L N 2.907 124.229 121.223 0.165 0.000 2.329 226 L HA 0.507 4.853 4.340 0.010 0.000 0.279 226 L C 0.060 177.013 176.870 0.139 0.000 1.014 226 L CA -0.257 54.653 54.840 0.117 0.000 0.814 226 L CB 1.902 43.995 42.059 0.056 0.000 1.257 226 L HN 0.625 nan 8.230 nan 0.000 0.424 227 T N 4.123 118.754 114.554 0.128 0.000 2.847 227 T HA 0.539 4.895 4.350 0.010 0.000 0.291 227 T C -2.631 172.134 174.700 0.108 0.000 0.998 227 T CA -0.997 61.173 62.100 0.117 0.000 0.967 227 T CB 1.966 70.901 68.868 0.112 0.000 0.954 227 T HN 0.316 nan 8.240 nan 0.000 0.441 228 P HA 0.532 nan 4.420 nan 0.000 0.287 228 P C 0.434 177.787 177.300 0.090 0.000 1.296 228 P CA -0.249 62.905 63.100 0.090 0.000 0.811 228 P CB 0.703 32.450 31.700 0.078 0.000 1.211 229 G N -1.776 107.089 108.800 0.107 0.000 2.248 229 G HA2 -0.094 3.872 3.960 0.010 0.000 0.263 229 G HA3 -0.094 3.872 3.960 0.010 0.000 0.263 229 G C -0.514 174.565 174.900 0.298 0.000 1.082 229 G CA -0.188 44.967 45.100 0.092 0.000 0.863 229 G HN 0.475 nan 8.290 nan 0.000 0.495 230 V N 0.243 120.369 119.914 0.354 0.000 2.487 230 V HA 0.765 4.891 4.120 0.010 0.000 0.298 230 V C 0.192 176.406 176.094 0.201 0.000 1.028 230 V CA -0.444 62.020 62.300 0.273 0.000 0.860 230 V CB 1.868 33.797 31.823 0.178 0.000 0.991 230 V HN 0.539 nan 8.190 nan 0.000 0.427 231 Q N 2.278 122.189 119.800 0.185 0.000 2.418 231 Q HA 0.491 4.837 4.340 0.010 0.000 0.282 231 Q C 0.299 176.397 176.000 0.165 0.000 1.044 231 Q CA -0.831 55.049 55.803 0.128 0.000 0.813 231 Q CB 2.873 31.431 28.738 -0.300 0.000 1.428 231 Q HN 0.576 nan 8.270 nan 0.000 0.402 232 L N 0.294 121.589 121.223 0.121 0.000 2.093 232 L HA -0.053 4.293 4.340 0.010 0.000 0.208 232 L C 0.470 177.330 176.870 -0.018 0.000 1.085 232 L CA 1.166 55.973 54.840 -0.054 0.000 0.755 232 L CB 0.022 41.932 42.059 -0.247 0.000 0.904 232 L HN 0.483 nan 8.230 nan 0.000 0.435 233 E N 0.375 120.570 120.200 -0.009 0.000 2.242 233 E HA 0.409 4.765 4.350 0.010 0.000 0.275 233 E C -0.224 176.394 176.600 0.029 0.000 1.002 233 E CA -0.306 56.094 56.400 -0.000 0.000 0.841 233 E CB 1.515 31.208 29.700 -0.012 0.000 1.109 233 E HN 0.077 nan 8.360 nan 0.000 0.394 234 A N 1.277 124.126 122.820 0.048 0.000 2.448 234 A HA 0.552 4.878 4.320 0.010 0.000 0.239 234 A C 0.705 178.351 177.584 0.103 0.000 1.080 234 A CA 0.903 52.989 52.037 0.083 0.000 0.779 234 A CB 0.173 19.210 19.000 0.061 0.000 1.026 234 A HN 0.713 nan 8.150 nan 0.000 0.499 235 G N -1.079 107.817 108.800 0.160 0.000 2.332 235 G HA2 0.603 4.569 3.960 0.010 0.000 0.265 235 G HA3 0.603 4.569 3.960 0.010 0.000 0.265 235 G C -0.237 174.828 174.900 0.275 0.000 1.329 235 G CA 0.112 45.321 45.100 0.182 0.000 0.949 235 G HN 2.328 nan 8.290 nan 0.000 0.476 236 G N -0.969 107.998 108.800 0.278 0.000 2.554 236 G HA2 0.732 4.698 3.960 0.010 0.000 0.306 236 G HA3 0.732 4.698 3.960 0.010 0.000 0.306 236 G C -1.622 173.390 174.900 0.187 0.000 1.320 236 G CA 0.870 46.062 45.100 0.154 0.000 0.800 236 G HN 1.444 nan 8.290 nan 0.000 0.481 237 D N -2.096 118.343 120.400 0.066 0.000 2.621 237 D HA 0.349 4.995 4.640 0.010 0.000 0.255 237 D C 0.582 176.895 176.300 0.021 0.000 1.122 237 D CA -0.714 53.328 54.000 0.069 0.000 1.096 237 D CB 0.776 41.623 40.800 0.078 0.000 1.282 237 D HN 0.353 nan 8.370 nan 0.000 0.619 238 N N -0.653 118.058 118.700 0.018 0.000 2.314 238 N HA 0.030 4.776 4.740 0.010 0.000 0.200 238 N C 0.232 175.738 175.510 -0.007 0.000 1.135 238 N CA 0.071 53.124 53.050 0.004 0.000 0.835 238 N CB -0.235 38.257 38.487 0.008 0.000 0.989 238 N HN 0.457 nan 8.380 nan 0.000 0.478 239 L N -0.826 120.389 121.223 -0.014 0.000 3.202 239 L HA 0.463 4.809 4.340 0.010 0.000 0.278 239 L C 0.905 177.752 176.870 -0.038 0.000 1.268 239 L CA -0.059 54.767 54.840 -0.023 0.000 1.034 239 L CB 0.247 42.294 42.059 -0.021 0.000 1.407 239 L HN 0.312 nan 8.230 nan 0.000 0.581 240 G N -0.078 108.695 108.800 -0.045 0.000 2.194 240 G HA2 -0.309 3.657 3.960 0.010 0.000 0.236 240 G HA3 -0.309 3.657 3.960 0.010 0.000 0.236 240 G C 0.246 175.089 174.900 -0.096 0.000 0.987 240 G CA -0.013 45.051 45.100 -0.060 0.000 0.635 240 G HN 0.384 nan 8.290 nan 0.000 0.520 241 Q N 1.306 121.028 119.800 -0.129 0.000 2.352 241 Q HA 0.606 4.952 4.340 0.010 0.000 0.260 241 Q C 0.239 176.028 176.000 -0.352 0.000 0.976 241 Q CA 0.501 56.153 55.803 -0.252 0.000 0.881 241 Q CB 0.339 28.906 28.738 -0.284 0.000 1.235 241 Q HN 0.626 nan 8.270 nan 0.000 0.419 242 Q N 2.479 122.018 119.800 -0.435 0.000 2.397 242 Q HA 0.486 4.832 4.340 0.010 0.000 0.275 242 Q C -1.342 174.400 176.000 -0.431 0.000 1.090 242 Q CA -0.733 54.870 55.803 -0.332 0.000 0.809 242 Q CB 1.874 30.530 28.738 -0.138 0.000 1.362 242 Q HN 0.624 nan 8.270 nan 0.000 0.431 243 Y N 0.248 120.563 120.300 0.025 0.000 2.468 243 Y HA 0.514 5.071 4.550 0.012 0.000 0.342 243 Y C -0.010 175.914 175.900 0.039 0.000 1.021 243 Y CA -0.823 57.299 58.100 0.036 0.000 1.079 243 Y CB 2.051 40.537 38.460 0.043 0.000 1.226 243 Y HN 0.535 nan 8.280 nan 0.000 0.460 244 N N 0.055 118.896 118.700 0.234 0.000 2.357 244 N HA 0.321 5.067 4.740 0.010 0.000 0.284 244 N C -1.275 174.327 175.510 0.154 0.000 1.236 244 N CA -0.598 52.541 53.050 0.149 0.000 0.774 244 N CB 2.235 40.782 38.487 0.101 0.000 1.534 244 N HN 0.659 nan 8.380 nan 0.000 0.478 245 S N 0.141 115.909 115.700 0.112 0.000 2.603 245 S HA 0.335 4.811 4.470 0.010 0.000 0.268 245 S C -1.812 172.856 174.600 0.113 0.000 1.317 245 S CA -0.802 57.461 58.200 0.104 0.000 1.012 245 S CB 1.644 64.880 63.200 0.060 0.000 0.926 245 S HN 0.280 nan 8.310 nan 0.000 0.539 246 P HA -0.180 nan 4.420 nan 0.000 0.215 246 P C 1.718 179.076 177.300 0.097 0.000 1.157 246 P CA 1.397 64.578 63.100 0.134 0.000 0.874 246 P CB -0.009 31.777 31.700 0.143 0.000 0.790 247 Q N -0.188 119.652 119.800 0.067 0.000 2.096 247 Q HA -0.268 4.078 4.340 0.010 0.000 0.204 247 Q C 2.225 178.252 176.000 0.044 0.000 0.982 247 Q CA 1.862 57.694 55.803 0.047 0.000 0.850 247 Q CB -0.338 28.417 28.738 0.028 0.000 0.901 247 Q HN 0.080 nan 8.270 nan 0.000 0.422 248 E N -0.555 119.674 120.200 0.048 0.000 2.072 248 E HA -0.131 4.225 4.350 0.010 0.000 0.191 248 E C 1.801 178.429 176.600 0.046 0.000 0.985 248 E CA 1.485 57.910 56.400 0.041 0.000 0.801 248 E CB -0.221 29.506 29.700 0.044 0.000 0.750 248 E HN 0.247 nan 8.360 nan 0.000 0.452 249 V N 0.586 120.540 119.914 0.066 0.000 2.323 249 V HA -0.164 3.962 4.120 0.010 0.000 0.244 249 V C 2.202 178.340 176.094 0.073 0.000 1.041 249 V CA 1.392 63.736 62.300 0.072 0.000 1.025 249 V CB -0.305 31.576 31.823 0.097 0.000 0.656 249 V HN 0.325 nan 8.190 nan 0.000 0.451 250 I N 0.507 121.131 120.570 0.089 0.000 2.296 250 I HA 0.026 4.202 4.170 0.010 0.000 0.242 250 I C 2.634 178.790 176.117 0.065 0.000 1.087 250 I CA 1.828 63.189 61.300 0.102 0.000 1.393 250 I CB -1.981 36.104 38.000 0.142 0.000 1.093 250 I HN 0.336 nan 8.210 nan 0.000 0.421 251 G N 1.217 110.044 108.800 0.046 0.000 2.433 251 G HA2 -0.208 3.758 3.960 0.010 0.000 0.216 251 G HA3 -0.208 3.758 3.960 0.010 0.000 0.216 251 G C 1.829 176.730 174.900 0.002 0.000 1.186 251 G CA 0.576 45.684 45.100 0.013 0.000 0.779 251 G HN 0.338 nan 8.290 nan 0.000 0.543 252 K N -0.400 120.005 120.400 0.008 0.000 2.168 252 K HA 0.160 4.486 4.320 0.010 0.000 0.201 252 K C 2.531 179.127 176.600 -0.006 0.000 1.049 252 K CA 0.170 56.456 56.287 -0.001 0.000 0.974 252 K CB 0.131 32.633 32.500 0.004 0.000 0.792 252 K HN 0.065 nan 8.250 nan 0.000 0.463 253 R N -0.045 120.455 120.500 0.000 0.000 2.297 253 R HA 0.070 4.416 4.340 0.010 0.000 0.197 253 R C 0.691 176.969 176.300 -0.036 0.000 0.943 253 R CA 0.580 56.671 56.100 -0.015 0.000 1.038 253 R CB 0.527 30.826 30.300 -0.001 0.000 0.957 253 R HN 0.368 nan 8.270 nan 0.000 0.484 254 G N 1.259 110.049 108.800 -0.017 0.000 2.160 254 G HA2 -0.300 3.666 3.960 0.010 0.000 0.251 254 G HA3 -0.300 3.666 3.960 0.010 0.000 0.251 254 G C 0.089 174.974 174.900 -0.025 0.000 1.008 254 G CA 0.519 45.605 45.100 -0.025 0.000 0.724 254 G HN 0.344 nan 8.290 nan 0.000 0.514 255 S N -0.905 114.809 115.700 0.024 0.000 2.614 255 S HA 0.466 4.942 4.470 0.010 0.000 0.265 255 S C 1.316 176.028 174.600 0.187 0.000 1.303 255 S CA 0.206 58.463 58.200 0.096 0.000 1.000 255 S CB 0.662 63.930 63.200 0.114 0.000 0.935 255 S HN 0.227 nan 8.310 nan 0.000 0.551 256 D N 1.228 121.777 120.400 0.249 0.000 2.216 256 D HA 0.237 4.883 4.640 0.010 0.000 0.208 256 D C 0.094 176.492 176.300 0.163 0.000 0.960 256 D CA 1.025 55.187 54.000 0.271 0.000 0.861 256 D CB 0.207 41.145 40.800 0.230 0.000 0.985 256 D HN 0.416 nan 8.370 nan 0.000 0.493 257 I N 1.453 122.093 120.570 0.117 0.000 2.569 257 I HA 0.247 4.423 4.170 0.010 0.000 0.290 257 I C -0.413 175.766 176.117 0.104 0.000 1.088 257 I CA -1.006 60.338 61.300 0.074 0.000 1.047 257 I CB 2.860 40.866 38.000 0.010 0.000 1.237 257 I HN -0.177 nan 8.210 nan 0.000 0.421 258 I N 4.073 124.709 120.570 0.110 0.000 2.396 258 I HA 0.557 4.733 4.170 0.010 0.000 0.292 258 I C -0.748 175.412 176.117 0.072 0.000 0.999 258 I CA -0.402 60.963 61.300 0.108 0.000 1.310 258 I CB 1.303 39.387 38.000 0.141 0.000 1.404 258 I HN 0.397 nan 8.210 nan 0.000 0.496 259 I N 6.546 127.155 120.570 0.066 0.000 2.330 259 I HA 0.378 4.554 4.170 0.010 0.000 0.289 259 I C -0.691 175.418 176.117 -0.013 0.000 1.001 259 I CA -0.763 60.557 61.300 0.035 0.000 1.193 259 I CB 1.688 39.730 38.000 0.070 0.000 1.345 259 I HN 0.396 nan 8.210 nan 0.000 0.461 260 V N 5.866 125.722 119.914 -0.097 0.000 2.483 260 V HA 0.531 4.657 4.120 0.010 0.000 0.297 260 V C 0.591 176.570 176.094 -0.192 0.000 1.027 260 V CA -0.346 61.825 62.300 -0.215 0.000 0.855 260 V CB 1.238 32.744 31.823 -0.528 0.000 0.995 260 V HN 0.934 nan 8.190 nan 0.000 0.424 261 G N 3.416 112.139 108.800 -0.129 0.000 2.601 261 G HA2 0.111 4.077 3.960 0.010 0.000 0.214 261 G HA3 0.111 4.077 3.960 0.010 0.000 0.214 261 G C 1.087 175.923 174.900 -0.107 0.000 2.067 261 G CA -0.171 44.875 45.100 -0.089 0.000 0.774 261 G HN 0.542 nan 8.290 nan 0.000 0.729 262 R N 0.364 120.827 120.500 -0.063 0.000 2.105 262 R HA -0.019 4.327 4.340 0.010 0.000 0.239 262 R C 2.672 178.905 176.300 -0.111 0.000 1.135 262 R CA 1.085 57.146 56.100 -0.066 0.000 0.967 262 R CB -0.590 29.698 30.300 -0.020 0.000 0.861 262 R HN 0.405 nan 8.270 nan 0.000 0.442 263 G N 0.916 109.603 108.800 -0.188 0.000 2.507 263 G HA2 -0.265 3.701 3.960 0.010 0.000 0.221 263 G HA3 -0.265 3.701 3.960 0.010 0.000 0.221 263 G C 1.331 176.179 174.900 -0.086 0.000 1.119 263 G CA 1.106 46.114 45.100 -0.153 0.000 0.751 263 G HN 0.245 nan 8.290 nan 0.000 0.574 264 I N -0.001 120.453 120.570 -0.194 0.000 2.685 264 I HA 0.096 4.272 4.170 0.010 0.000 0.251 264 I C 2.351 178.434 176.117 -0.058 0.000 1.102 264 I CA -0.136 61.105 61.300 -0.097 0.000 1.442 264 I CB -0.064 37.845 38.000 -0.151 0.000 1.194 264 I HN -0.043 nan 8.210 nan 0.000 0.448 265 I N 0.746 121.272 120.570 -0.074 0.000 2.264 265 I HA -0.249 3.927 4.170 0.010 0.000 0.248 265 I C 2.317 178.416 176.117 -0.031 0.000 1.111 265 I CA 1.661 62.931 61.300 -0.050 0.000 1.382 265 I CB -1.254 36.717 38.000 -0.049 0.000 1.060 265 I HN 0.156 nan 8.210 nan 0.000 0.418 266 S N 0.342 116.025 115.700 -0.029 0.000 2.527 266 S HA 0.236 4.712 4.470 0.010 0.000 0.222 266 S C 1.133 175.727 174.600 -0.009 0.000 0.985 266 S CA 0.098 58.288 58.200 -0.017 0.000 0.921 266 S CB -0.123 63.066 63.200 -0.018 0.000 0.772 266 S HN 0.454 nan 8.310 nan 0.000 0.529 267 A N 1.087 123.905 122.820 -0.004 0.000 2.386 267 A HA 0.680 5.006 4.320 0.010 0.000 0.248 267 A C 1.514 179.098 177.584 0.001 0.000 1.082 267 A CA 0.243 52.284 52.037 0.006 0.000 0.789 267 A CB 0.022 19.035 19.000 0.022 0.000 1.025 267 A HN 0.324 nan 8.150 nan 0.000 0.490 268 A N 0.873 123.694 122.820 0.002 0.000 1.858 268 A HA -0.017 4.309 4.320 0.010 0.000 0.216 268 A C 1.011 178.595 177.584 -0.001 0.000 1.190 268 A CA 1.909 53.945 52.037 -0.001 0.000 0.617 268 A CB -0.341 18.659 19.000 -0.001 0.000 0.827 268 A HN 0.800 nan 8.150 nan 0.000 0.443 269 D N -1.446 118.955 120.400 0.002 0.000 2.467 269 D HA 0.440 5.086 4.640 0.010 0.000 0.220 269 D C 0.797 177.100 176.300 0.004 0.000 1.103 269 D CA -0.384 53.617 54.000 0.001 0.000 0.886 269 D CB 0.739 41.539 40.800 0.001 0.000 1.025 269 D HN 0.040 nan 8.370 nan 0.000 0.514 270 R N 2.117 122.615 120.500 -0.004 0.000 2.189 270 R HA 0.044 4.390 4.340 0.010 0.000 0.218 270 R C 1.664 177.960 176.300 -0.006 0.000 1.074 270 R CA 0.341 56.437 56.100 -0.007 0.000 0.991 270 R CB -0.125 30.160 30.300 -0.024 0.000 0.883 270 R HN 0.400 nan 8.270 nan 0.000 0.457 271 L N 0.874 122.091 121.223 -0.011 0.000 2.023 271 L HA -0.052 4.294 4.340 0.010 0.000 0.205 271 L C 2.037 178.908 176.870 0.002 0.000 1.073 271 L CA 1.895 56.726 54.840 -0.015 0.000 0.745 271 L CB -0.700 41.346 42.059 -0.022 0.000 0.900 271 L HN 0.226 nan 8.230 nan 0.000 0.435 272 E N -0.276 119.928 120.200 0.007 0.000 2.070 272 E HA -0.283 4.073 4.350 0.010 0.000 0.197 272 E C 2.061 178.682 176.600 0.035 0.000 1.004 272 E CA 1.567 57.975 56.400 0.013 0.000 0.805 272 E CB -0.260 29.444 29.700 0.008 0.000 0.744 272 E HN 0.586 nan 8.360 nan 0.000 0.451 273 A N 1.178 124.031 122.820 0.055 0.000 1.883 273 A HA -0.164 4.162 4.320 0.010 0.000 0.217 273 A C 2.453 180.164 177.584 0.212 0.000 1.186 273 A CA 2.212 54.325 52.037 0.127 0.000 0.624 273 A CB -1.000 18.076 19.000 0.128 0.000 0.822 273 A HN 0.471 nan 8.150 nan 0.000 0.444 274 A N -0.723 122.169 122.820 0.120 0.000 1.902 274 A HA -0.144 4.182 4.320 0.010 0.000 0.217 274 A C 1.956 179.609 177.584 0.115 0.000 1.181 274 A CA 1.663 53.765 52.037 0.108 0.000 0.623 274 A CB -0.451 18.556 19.000 0.012 0.000 0.818 274 A HN 0.468 nan 8.150 nan 0.000 0.443 275 E N -0.160 120.078 120.200 0.063 0.000 2.085 275 E HA -0.199 4.157 4.350 0.010 0.000 0.194 275 E C 2.103 178.733 176.600 0.049 0.000 0.994 275 E CA 1.429 57.854 56.400 0.043 0.000 0.801 275 E CB -0.428 29.282 29.700 0.016 0.000 0.743 275 E HN 0.733 nan 8.360 nan 0.000 0.453 276 M N -0.651 118.969 119.600 0.033 0.000 2.117 276 M HA -0.182 4.304 4.480 0.010 0.000 0.262 276 M C 2.198 178.444 176.300 -0.090 0.000 1.065 276 M CA 1.507 56.775 55.300 -0.054 0.000 1.114 276 M CB -0.602 31.921 32.600 -0.129 0.000 1.361 276 M HN 0.108 nan 8.290 nan 0.000 0.408 277 Y N -0.096 120.219 120.300 0.025 0.000 2.200 277 Y HA -0.163 4.393 4.550 0.010 0.000 0.290 277 Y C 2.727 178.670 175.900 0.072 0.000 1.137 277 Y CA 1.518 59.642 58.100 0.040 0.000 1.163 277 Y CB -0.419 38.054 38.460 0.022 0.000 0.988 277 Y HN 0.180 nan 8.280 nan 0.000 0.518 278 R N 0.917 121.540 120.500 0.204 0.000 2.073 278 R HA -0.175 4.171 4.340 0.010 0.000 0.234 278 R C 1.966 178.390 176.300 0.207 0.000 1.134 278 R CA 1.761 57.967 56.100 0.176 0.000 0.952 278 R CB -0.124 30.232 30.300 0.095 0.000 0.850 278 R HN 0.256 nan 8.270 nan 0.000 0.433 279 K N -0.121 120.367 120.400 0.146 0.000 2.097 279 K HA -0.068 4.258 4.320 0.010 0.000 0.205 279 K C 2.111 178.816 176.600 0.174 0.000 1.050 279 K CA 1.251 57.636 56.287 0.162 0.000 0.938 279 K CB -0.103 32.451 32.500 0.090 0.000 0.718 279 K HN 0.228 nan 8.250 nan 0.000 0.442 280 A N 1.627 124.512 122.820 0.109 0.000 1.858 280 A HA -0.132 4.194 4.320 0.010 0.000 0.216 280 A C 2.398 180.071 177.584 0.149 0.000 1.190 280 A CA 1.942 54.029 52.037 0.083 0.000 0.617 280 A CB -0.781 18.218 19.000 -0.002 0.000 0.827 280 A HN 0.327 nan 8.150 nan 0.000 0.443 281 A N -1.601 121.342 122.820 0.206 0.000 1.898 281 A HA -0.162 4.164 4.320 0.010 0.000 0.216 281 A C 2.145 179.911 177.584 0.304 0.000 1.181 281 A CA 1.321 53.502 52.037 0.240 0.000 0.620 281 A CB -0.876 18.275 19.000 0.252 0.000 0.819 281 A HN 0.834 nan 8.150 nan 0.000 0.442 282 W N 0.789 122.200 121.300 0.184 0.000 2.355 282 W HA -0.186 4.480 4.660 0.010 0.000 0.309 282 W C 1.972 178.632 176.519 0.234 0.000 1.206 282 W CA 2.239 59.733 57.345 0.249 0.000 1.284 282 W CB -0.158 29.418 29.460 0.194 0.000 1.145 282 W HN 0.488 nan 8.180 nan 0.000 0.502 283 E N 0.819 121.158 120.200 0.231 0.000 2.110 283 E HA -0.152 4.204 4.350 0.010 0.000 0.193 283 E C 2.139 178.728 176.600 -0.018 0.000 0.988 283 E CA 2.133 58.579 56.400 0.076 0.000 0.804 283 E CB -0.679 29.086 29.700 0.108 0.000 0.745 283 E HN 0.143 nan 8.360 nan 0.000 0.458 284 A N -0.219 122.622 122.820 0.035 0.000 1.933 284 A HA -0.181 4.145 4.320 0.010 0.000 0.218 284 A C 2.219 179.785 177.584 -0.030 0.000 1.175 284 A CA 1.602 53.648 52.037 0.014 0.000 0.628 284 A CB -1.040 17.998 19.000 0.064 0.000 0.814 284 A HN 0.556 nan 8.150 nan 0.000 0.444 285 Y N 0.702 120.899 120.300 -0.171 0.000 2.114 285 Y HA -0.179 4.377 4.550 0.009 0.000 0.284 285 Y C 1.890 177.550 175.900 -0.399 0.000 1.143 285 Y CA 1.809 59.729 58.100 -0.301 0.000 1.135 285 Y CB -0.562 37.660 38.460 -0.398 0.000 0.980 285 Y HN 0.193 nan 8.280 nan 0.000 0.499 286 L N 0.367 121.105 121.223 -0.809 0.000 2.043 286 L HA -0.289 4.057 4.340 0.010 0.000 0.212 286 L C 2.876 179.485 176.870 -0.435 0.000 1.075 286 L CA 1.925 56.330 54.840 -0.724 0.000 0.752 286 L CB -1.127 40.671 42.059 -0.434 0.000 0.891 286 L HN 0.485 nan 8.230 nan 0.000 0.432 287 S N 0.053 115.588 115.700 -0.275 0.000 2.359 287 S HA -0.308 4.168 4.470 0.010 0.000 0.224 287 S C 2.127 176.612 174.600 -0.192 0.000 1.035 287 S CA 1.501 59.594 58.200 -0.178 0.000 1.018 287 S CB -0.507 62.629 63.200 -0.106 0.000 0.876 287 S HN 0.395 nan 8.310 nan 0.000 0.448 288 R N 0.008 120.376 120.500 -0.220 0.000 2.096 288 R HA 0.021 4.367 4.340 0.010 0.000 0.235 288 R C 2.097 178.269 176.300 -0.213 0.000 1.127 288 R CA 1.204 57.197 56.100 -0.178 0.000 0.968 288 R CB -0.386 29.832 30.300 -0.135 0.000 0.861 288 R HN 0.398 nan 8.270 nan 0.000 0.440 289 L N 0.099 121.118 121.223 -0.340 0.000 2.093 289 L HA 0.096 4.442 4.340 0.010 0.000 0.208 289 L C 1.291 178.034 176.870 -0.211 0.000 1.085 289 L CA 1.902 56.551 54.840 -0.318 0.000 0.755 289 L CB -0.955 40.807 42.059 -0.495 0.000 0.904 289 L HN 0.524 nan 8.230 nan 0.000 0.435 290 G N 0.000 108.680 108.800 -0.199 0.000 5.446 290 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 290 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 290 G CA 0.000 45.020 45.100 -0.134 0.000 0.502 290 G HN 0.000 nan 8.290 nan 0.000 0.925