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 3dbp_1_B 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 0.000 176.583 176.600 -0.028 0.000 0.988 34 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 34 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 35 E N 3.525 123.699 120.200 -0.043 0.000 2.558 35 E HA 0.022 4.375 4.350 0.004 0.000 0.255 35 E C -0.674 175.894 176.600 -0.053 0.000 0.968 35 E CA 0.218 56.590 56.400 -0.046 0.000 0.939 35 E CB 0.427 30.076 29.700 -0.084 0.000 0.921 35 E HN 0.357 nan 8.360 nan 0.000 0.477 36 L N 3.795 125.008 121.223 -0.017 0.000 2.395 36 L HA 0.212 4.554 4.340 0.004 0.000 0.269 36 L C 0.654 177.513 176.870 -0.018 0.000 1.133 36 L CA -0.627 54.209 54.840 -0.006 0.000 0.812 36 L CB 1.162 43.240 42.059 0.033 0.000 1.125 36 L HN 0.673 nan 8.230 nan 0.000 0.452 37 S N 1.040 116.733 115.700 -0.011 0.000 2.589 37 S HA 0.103 4.576 4.470 0.004 0.000 0.265 37 S C 1.050 175.716 174.600 0.109 0.000 1.342 37 S CA -0.387 57.826 58.200 0.021 0.000 1.005 37 S CB 0.401 63.647 63.200 0.077 0.000 0.909 37 S HN 0.376 nan 8.310 nan 0.000 0.555 38 F N 1.523 121.613 119.950 0.233 0.000 2.126 38 F HA 0.072 4.600 4.527 0.003 0.000 0.299 38 F C 2.750 178.618 175.800 0.114 0.000 1.096 38 F CA 1.278 59.345 58.000 0.112 0.000 1.255 38 F CB -1.579 37.442 39.000 0.034 0.000 0.997 38 F HN 0.786 nan 8.300 nan 0.000 0.479 39 G N -0.559 108.432 108.800 0.319 0.000 2.440 39 G HA2 -0.164 3.798 3.960 0.004 0.000 0.218 39 G HA3 -0.164 3.798 3.960 0.004 0.000 0.218 39 G C 1.904 176.893 174.900 0.148 0.000 1.154 39 G CA 0.988 46.213 45.100 0.209 0.000 0.767 39 G HN 0.495 nan 8.290 nan 0.000 0.552 40 A N 0.752 123.651 122.820 0.132 0.000 1.898 40 A HA 0.051 4.373 4.320 0.004 0.000 0.216 40 A C 2.427 180.066 177.584 0.092 0.000 1.181 40 A CA 1.472 53.564 52.037 0.092 0.000 0.620 40 A CB -0.347 18.694 19.000 0.068 0.000 0.819 40 A HN 0.349 nan 8.150 nan 0.000 0.442 41 R N -0.338 120.237 120.500 0.125 0.000 2.152 41 R HA -0.057 4.286 4.340 0.004 0.000 0.232 41 R C 2.259 178.616 176.300 0.095 0.000 1.117 41 R CA 0.997 57.166 56.100 0.116 0.000 0.981 41 R CB -0.446 29.957 30.300 0.172 0.000 0.870 41 R HN 0.500 nan 8.270 nan 0.000 0.451 42 A N 1.163 124.049 122.820 0.109 0.000 2.070 42 A HA -0.172 4.151 4.320 0.004 0.000 0.220 42 A C 1.422 179.039 177.584 0.056 0.000 1.159 42 A CA 1.298 53.384 52.037 0.081 0.000 0.656 42 A CB -0.133 18.921 19.000 0.090 0.000 0.800 42 A HN 0.347 nan 8.150 nan 0.000 0.453 43 E N -0.767 119.465 120.200 0.054 0.000 2.481 43 E HA 0.246 4.599 4.350 0.004 0.000 0.198 43 E C -0.404 176.210 176.600 0.023 0.000 1.027 43 E CA -0.486 55.935 56.400 0.037 0.000 0.900 43 E CB 0.135 29.858 29.700 0.039 0.000 0.993 43 E HN 0.533 nan 8.360 nan 0.000 0.482 44 L N 1.954 123.191 121.223 0.022 0.000 2.514 44 L HA -0.029 4.314 4.340 0.004 0.000 0.280 44 L C -1.428 175.436 176.870 -0.009 0.000 1.223 44 L CA -0.946 53.897 54.840 0.005 0.000 0.864 44 L CB 0.270 42.327 42.059 -0.003 0.000 1.118 44 L HN -0.125 nan 8.230 nan 0.000 0.494 45 P HA -0.133 nan 4.420 nan 0.000 0.215 45 P C 0.686 177.966 177.300 -0.033 0.000 1.153 45 P CA 1.324 64.411 63.100 -0.020 0.000 0.853 45 P CB 0.187 31.876 31.700 -0.019 0.000 0.788 46 R N -1.040 119.430 120.500 -0.049 0.000 2.480 46 R HA 0.216 4.559 4.340 0.004 0.000 0.277 46 R C 0.391 176.648 176.300 -0.072 0.000 1.008 46 R CA -0.701 55.359 56.100 -0.066 0.000 1.090 46 R CB -0.855 29.392 30.300 -0.088 0.000 1.234 46 R HN 0.250 nan 8.270 nan 0.000 0.549 47 I N 1.750 122.292 120.570 -0.048 0.000 2.648 47 I HA -0.074 4.098 4.170 0.004 0.000 0.284 47 I C 0.800 176.920 176.117 0.006 0.000 1.153 47 I CA -0.199 61.088 61.300 -0.022 0.000 1.426 47 I CB 0.204 38.205 38.000 0.001 0.000 1.381 47 I HN 0.124 nan 8.210 nan 0.000 0.571 48 H N 9.337 128.370 119.070 -0.061 0.000 2.732 48 H HA 0.182 4.741 4.556 0.005 0.000 0.351 48 H C -1.894 173.418 175.328 -0.026 0.000 1.090 48 H CA -1.544 54.476 56.048 -0.047 0.000 1.431 48 H CB 1.370 31.100 29.762 -0.053 0.000 1.447 48 H HN 0.439 nan 8.280 nan 0.000 0.582 49 P HA -0.168 nan 4.420 nan 0.000 0.216 49 P C 1.696 179.087 177.300 0.151 0.000 1.150 49 P CA 0.790 63.891 63.100 0.001 0.000 0.837 49 P CB 0.288 31.963 31.700 -0.043 0.000 0.786 50 V N 0.299 120.431 119.914 0.364 0.000 2.358 50 V HA -0.207 3.916 4.120 0.004 0.000 0.246 50 V C 2.595 178.748 176.094 0.097 0.000 1.047 50 V CA 2.132 64.560 62.300 0.214 0.000 1.035 50 V CB -1.739 30.182 31.823 0.163 0.000 0.658 50 V HN 0.102 nan 8.190 nan 0.000 0.452 51 A N -0.647 122.232 122.820 0.097 0.000 1.933 51 A HA -0.225 4.097 4.320 0.004 0.000 0.218 51 A C 2.558 180.163 177.584 0.036 0.000 1.175 51 A CA 2.176 54.225 52.037 0.020 0.000 0.628 51 A CB -0.747 18.261 19.000 0.013 0.000 0.814 51 A HN 0.471 nan 8.150 nan 0.000 0.444 52 S N -0.477 115.260 115.700 0.061 0.000 2.356 52 S HA -0.207 4.266 4.470 0.004 0.000 0.223 52 S C 2.137 176.766 174.600 0.047 0.000 1.032 52 S CA 1.907 60.138 58.200 0.051 0.000 1.005 52 S CB -0.327 62.901 63.200 0.046 0.000 0.867 52 S HN 0.622 nan 8.310 nan 0.000 0.449 53 K N 0.123 120.553 120.400 0.050 0.000 2.063 53 K HA -0.139 4.184 4.320 0.004 0.000 0.208 53 K C 2.172 178.789 176.600 0.029 0.000 1.048 53 K CA 1.605 57.917 56.287 0.042 0.000 0.928 53 K CB -0.389 32.141 32.500 0.049 0.000 0.713 53 K HN 0.380 nan 8.250 nan 0.000 0.442 54 L N 1.568 122.801 121.223 0.016 0.000 1.994 54 L HA -0.147 4.195 4.340 0.004 0.000 0.208 54 L C 2.039 178.887 176.870 -0.037 0.000 1.071 54 L CA 1.579 56.410 54.840 -0.014 0.000 0.745 54 L CB -0.470 41.563 42.059 -0.043 0.000 0.892 54 L HN 0.233 nan 8.230 nan 0.000 0.431 55 L N -0.822 120.386 121.223 -0.024 0.000 2.083 55 L HA -0.202 4.140 4.340 0.004 0.000 0.209 55 L C 2.803 179.712 176.870 0.066 0.000 1.083 55 L CA 1.271 56.108 54.840 -0.004 0.000 0.752 55 L CB -0.536 41.566 42.059 0.071 0.000 0.899 55 L HN 0.245 nan 8.230 nan 0.000 0.433 56 R N 0.115 120.655 120.500 0.066 0.000 2.081 56 R HA -0.175 4.167 4.340 0.004 0.000 0.235 56 R C 2.270 178.610 176.300 0.066 0.000 1.131 56 R CA 1.752 57.899 56.100 0.079 0.000 0.960 56 R CB -0.543 29.793 30.300 0.060 0.000 0.856 56 R HN 0.354 nan 8.270 nan 0.000 0.436 57 L N -2.038 119.208 121.223 0.038 0.000 2.217 57 L HA 0.041 4.384 4.340 0.004 0.000 0.211 57 L C 2.133 179.010 176.870 0.011 0.000 1.107 57 L CA 1.397 56.254 54.840 0.028 0.000 0.783 57 L CB -0.531 41.546 42.059 0.030 0.000 0.919 57 L HN -0.023 nan 8.230 nan 0.000 0.442 58 M N -0.308 119.290 119.600 -0.004 0.000 2.086 58 M HA -0.190 4.293 4.480 0.004 0.000 0.261 58 M C 2.474 178.844 176.300 0.116 0.000 1.067 58 M CA 2.011 57.301 55.300 -0.016 0.000 1.116 58 M CB -0.379 32.097 32.600 -0.206 0.000 1.348 58 M HN 0.387 nan 8.290 nan 0.000 0.407 59 Q N 0.860 120.802 119.800 0.237 0.000 2.046 59 Q HA -0.170 4.173 4.340 0.004 0.000 0.200 59 Q C 1.886 177.977 176.000 0.151 0.000 0.975 59 Q CA 1.827 57.846 55.803 0.360 0.000 0.836 59 Q CB -0.168 28.769 28.738 0.333 0.000 0.896 59 Q HN 0.371 nan 8.270 nan 0.000 0.428 60 K N -0.070 120.376 120.400 0.076 0.000 2.032 60 K HA -0.167 4.156 4.320 0.004 0.000 0.209 60 K C 1.476 178.047 176.600 -0.048 0.000 1.048 60 K CA 1.637 57.940 56.287 0.026 0.000 0.927 60 K CB -0.007 32.509 32.500 0.028 0.000 0.712 60 K HN 0.078 nan 8.250 nan 0.000 0.441 61 K N 0.418 120.760 120.400 -0.097 0.000 2.393 61 K HA 0.030 4.352 4.320 0.004 0.000 0.193 61 K C -0.559 175.825 176.600 -0.361 0.000 1.026 61 K CA 0.288 56.481 56.287 -0.157 0.000 1.064 61 K CB 0.428 32.873 32.500 -0.092 0.000 0.833 61 K HN 0.211 nan 8.250 nan 0.000 0.521 62 E N 1.096 120.914 120.200 -0.637 0.000 2.252 62 E HA -0.199 4.153 4.350 0.004 0.000 0.218 62 E C -0.626 175.209 176.600 -1.275 0.000 1.253 62 E CA 0.551 55.962 56.400 -1.647 0.000 0.705 62 E CB -1.511 27.410 29.700 -1.297 0.000 1.172 62 E HN 0.173 nan 8.360 nan 0.000 0.369 63 T N 0.669 114.844 114.554 -0.631 0.000 2.971 63 T HA 0.407 4.759 4.350 0.004 0.000 0.304 63 T C -0.519 174.246 174.700 0.108 0.000 1.038 63 T CA -0.648 61.381 62.100 -0.118 0.000 1.007 63 T CB 0.856 69.668 68.868 -0.094 0.000 1.055 63 T HN 0.253 nan 8.240 nan 0.000 0.451 64 N N 4.590 123.448 118.700 0.264 0.000 2.480 64 N HA 0.212 4.954 4.740 0.004 0.000 0.281 64 N C -0.676 174.889 175.510 0.091 0.000 1.381 64 N CA -0.512 52.603 53.050 0.108 0.000 0.903 64 N CB 0.221 38.779 38.487 0.118 0.000 1.274 64 N HN 0.410 nan 8.380 nan 0.000 0.505 65 L N 0.532 121.798 121.223 0.071 0.000 2.282 65 L HA 0.518 4.861 4.340 0.004 0.000 0.288 65 L C -0.804 176.065 176.870 -0.003 0.000 1.033 65 L CA -0.907 53.962 54.840 0.050 0.000 0.807 65 L CB 1.295 43.389 42.059 0.058 0.000 1.209 65 L HN 0.285 nan 8.230 nan 0.000 0.423 66 C N 6.729 126.026 119.300 -0.005 0.000 2.264 66 C HA 0.564 5.027 4.460 0.004 0.000 0.324 66 C C -0.092 174.856 174.990 -0.069 0.000 1.267 66 C CA -1.037 57.968 59.018 -0.020 0.000 1.618 66 C CB -0.125 27.641 27.740 0.043 0.000 2.278 66 C HN 0.871 nan 8.230 nan 0.000 0.499 67 L N 6.061 127.210 121.223 -0.123 0.000 2.360 67 L HA 0.371 4.713 4.340 0.004 0.000 0.276 67 L C 0.507 177.293 176.870 -0.140 0.000 1.121 67 L CA 0.936 55.686 54.840 -0.151 0.000 0.845 67 L CB 1.237 43.178 42.059 -0.196 0.000 1.143 67 L HN 0.760 nan 8.230 nan 0.000 0.452 68 S N 4.654 120.274 115.700 -0.134 0.000 2.464 68 S HA 0.582 5.055 4.470 0.004 0.000 0.313 68 S C 0.373 174.902 174.600 -0.117 0.000 1.078 68 S CA -0.414 57.703 58.200 -0.138 0.000 1.096 68 S CB -0.016 63.119 63.200 -0.108 0.000 1.032 68 S HN 0.883 nan 8.310 nan 0.000 0.498 69 A N 4.582 127.327 122.820 -0.126 0.000 3.063 69 A HA 0.247 4.570 4.320 0.004 0.000 0.263 69 A C -0.084 177.465 177.584 -0.058 0.000 1.736 69 A CA -0.470 51.510 52.037 -0.095 0.000 1.408 69 A CB -0.326 18.615 19.000 -0.098 0.000 1.108 69 A HN 0.733 nan 8.150 nan 0.000 0.621 70 D N 1.853 122.233 120.400 -0.033 0.000 2.558 70 D HA 0.305 4.947 4.640 0.004 0.000 0.221 70 D C 0.213 176.512 176.300 -0.002 0.000 1.143 70 D CA 0.442 54.448 54.000 0.011 0.000 1.010 70 D CB 0.515 41.338 40.800 0.039 0.000 1.068 70 D HN 0.380 nan 8.370 nan 0.000 0.511 71 V N -1.408 118.502 119.914 -0.006 0.000 3.102 71 V HA 0.612 4.734 4.120 0.004 0.000 0.312 71 V C 0.886 176.980 176.094 -0.000 0.000 1.135 71 V CA -0.853 61.442 62.300 -0.008 0.000 1.022 71 V CB 1.978 33.791 31.823 -0.016 0.000 1.056 71 V HN 0.157 nan 8.190 nan 0.000 0.436 72 S N 1.289 116.991 115.700 0.002 0.000 2.523 72 S HA 0.439 4.911 4.470 0.004 0.000 0.217 72 S C 0.236 174.846 174.600 0.016 0.000 0.996 72 S CA -0.173 58.034 58.200 0.012 0.000 0.921 72 S CB -0.373 62.834 63.200 0.011 0.000 0.829 72 S HN 0.624 nan 8.310 nan 0.000 0.495 73 L N 1.559 122.786 121.223 0.007 0.000 2.322 73 L HA 0.635 4.977 4.340 0.004 0.000 0.281 73 L C 1.358 178.227 176.870 -0.003 0.000 1.014 73 L CA -0.576 54.267 54.840 0.005 0.000 0.815 73 L CB 1.581 43.640 42.059 0.000 0.000 1.247 73 L HN 0.185 nan 8.230 nan 0.000 0.421 74 A N 3.419 126.235 122.820 -0.005 0.000 1.940 74 A HA -0.206 4.116 4.320 0.004 0.000 0.219 74 A C 2.259 179.828 177.584 -0.023 0.000 1.176 74 A CA 1.845 53.868 52.037 -0.023 0.000 0.631 74 A CB -0.416 18.559 19.000 -0.041 0.000 0.814 74 A HN 0.913 nan 8.150 nan 0.000 0.446 75 R N -0.286 120.203 120.500 -0.017 0.000 2.096 75 R HA -0.167 4.175 4.340 0.004 0.000 0.235 75 R C 2.162 178.455 176.300 -0.012 0.000 1.127 75 R CA 1.811 57.903 56.100 -0.014 0.000 0.968 75 R CB -0.270 30.024 30.300 -0.011 0.000 0.861 75 R HN 0.713 nan 8.270 nan 0.000 0.440 76 E N 0.051 120.244 120.200 -0.012 0.000 2.072 76 E HA -0.191 4.161 4.350 0.004 0.000 0.190 76 E C 1.949 178.537 176.600 -0.019 0.000 0.982 76 E CA 0.946 57.337 56.400 -0.014 0.000 0.803 76 E CB -0.066 29.626 29.700 -0.014 0.000 0.755 76 E HN 0.287 nan 8.360 nan 0.000 0.453 77 L N 1.011 122.222 121.223 -0.021 0.000 1.990 77 L HA -0.206 4.136 4.340 0.004 0.000 0.213 77 L C 2.098 178.959 176.870 -0.015 0.000 1.072 77 L CA 1.766 56.590 54.840 -0.027 0.000 0.755 77 L CB -0.455 41.585 42.059 -0.031 0.000 0.889 77 L HN 0.226 nan 8.230 nan 0.000 0.432 78 L N -1.222 119.997 121.223 -0.007 0.000 2.109 78 L HA -0.169 4.174 4.340 0.004 0.000 0.207 78 L C 2.632 179.516 176.870 0.023 0.000 1.086 78 L CA 1.111 55.961 54.840 0.016 0.000 0.760 78 L CB -0.548 41.514 42.059 0.005 0.000 0.910 78 L HN 0.401 nan 8.230 nan 0.000 0.437 79 Q N -0.093 119.711 119.800 0.006 0.000 2.119 79 Q HA -0.147 4.195 4.340 0.004 0.000 0.201 79 Q C 2.367 178.362 176.000 -0.009 0.000 0.972 79 Q CA 1.180 56.986 55.803 0.004 0.000 0.847 79 Q CB -0.033 28.703 28.738 -0.003 0.000 0.903 79 Q HN 0.505 nan 8.270 nan 0.000 0.433 80 L N -0.078 121.130 121.223 -0.026 0.000 2.056 80 L HA -0.137 4.206 4.340 0.004 0.000 0.207 80 L C 2.488 179.312 176.870 -0.077 0.000 1.078 80 L CA 0.860 55.667 54.840 -0.055 0.000 0.749 80 L CB -0.532 41.486 42.059 -0.068 0.000 0.901 80 L HN 0.198 nan 8.230 nan 0.000 0.433 81 A N -0.165 122.630 122.820 -0.042 0.000 1.908 81 A HA -0.292 4.031 4.320 0.004 0.000 0.218 81 A C 1.993 179.617 177.584 0.066 0.000 1.181 81 A CA 2.242 54.270 52.037 -0.016 0.000 0.627 81 A CB -0.583 18.502 19.000 0.142 0.000 0.818 81 A HN 0.420 nan 8.150 nan 0.000 0.445 82 D N -0.444 120.011 120.400 0.091 0.000 2.103 82 D HA 0.027 4.669 4.640 0.004 0.000 0.199 82 D C 2.101 178.353 176.300 -0.080 0.000 0.978 82 D CA 1.630 55.708 54.000 0.130 0.000 0.829 82 D CB -0.262 40.629 40.800 0.151 0.000 0.981 82 D HN 0.303 nan 8.370 nan 0.000 0.464 83 A N -0.379 122.401 122.820 -0.067 0.000 1.929 83 A HA -0.018 4.305 4.320 0.004 0.000 0.216 83 A C 1.968 179.463 177.584 -0.148 0.000 1.176 83 A CA 0.890 52.874 52.037 -0.089 0.000 0.628 83 A CB -0.382 18.588 19.000 -0.050 0.000 0.816 83 A HN 0.301 nan 8.150 nan 0.000 0.444 84 L N -0.495 120.628 121.223 -0.167 0.000 2.585 84 L HA 0.211 4.553 4.340 0.004 0.000 0.226 84 L C 2.435 179.157 176.870 -0.246 0.000 1.113 84 L CA 0.878 55.609 54.840 -0.181 0.000 0.876 84 L CB -0.668 41.292 42.059 -0.165 0.000 1.072 84 L HN 0.351 nan 8.230 nan 0.000 0.468 85 G N 1.151 109.755 108.800 -0.327 0.000 2.513 85 G HA2 -0.238 3.724 3.960 0.004 0.000 0.219 85 G HA3 -0.238 3.724 3.960 0.004 0.000 0.219 85 G C -0.630 174.217 174.900 -0.088 0.000 1.160 85 G CA 0.807 45.780 45.100 -0.212 0.000 0.767 85 G HN 0.302 nan 8.290 nan 0.000 0.571 86 P HA 0.040 nan 4.420 nan 0.000 0.222 86 P C 1.760 179.034 177.300 -0.044 0.000 1.147 86 P CA 1.184 64.259 63.100 -0.043 0.000 0.790 86 P CB 0.165 31.835 31.700 -0.050 0.000 0.780 87 S N -0.876 114.777 115.700 -0.078 0.000 2.548 87 S HA 0.159 4.631 4.470 0.004 0.000 0.215 87 S C 1.009 175.572 174.600 -0.062 0.000 0.976 87 S CA -0.171 57.989 58.200 -0.066 0.000 0.908 87 S CB -0.446 62.718 63.200 -0.061 0.000 0.781 87 S HN 0.181 nan 8.310 nan 0.000 0.519 88 I N -1.557 118.968 120.570 -0.075 0.000 2.740 88 I HA 0.470 4.643 4.170 0.004 0.000 0.303 88 I C 1.012 177.125 176.117 -0.006 0.000 1.044 88 I CA -1.225 60.025 61.300 -0.082 0.000 1.064 88 I CB 1.639 39.512 38.000 -0.212 0.000 1.249 88 I HN 0.105 nan 8.210 nan 0.000 0.433 89 C N 2.808 122.109 119.300 0.001 0.000 2.673 89 C HA 0.518 4.980 4.460 0.004 0.000 0.264 89 C C 0.470 175.530 174.990 0.117 0.000 1.304 89 C CA -0.259 58.788 59.018 0.048 0.000 1.727 89 C CB -0.604 27.122 27.740 -0.023 0.000 1.932 89 C HN 0.871 nan 8.230 nan 0.000 0.563 90 M N 0.521 120.155 119.600 0.056 0.000 2.490 90 M HA 0.534 5.016 4.480 0.004 0.000 0.286 90 M C -2.481 173.789 176.300 -0.050 0.000 1.185 90 M CA -0.587 54.775 55.300 0.103 0.000 0.912 90 M CB 2.000 34.661 32.600 0.102 0.000 1.744 90 M HN 0.253 nan 8.290 nan 0.000 0.494 91 L N 3.902 125.129 121.223 0.006 0.000 2.349 91 L HA 0.597 4.939 4.340 0.004 0.000 0.278 91 L C -1.247 175.632 176.870 0.015 0.000 0.996 91 L CA -0.380 54.391 54.840 -0.115 0.000 0.825 91 L CB 1.485 43.386 42.059 -0.263 0.000 1.243 91 L HN 0.748 nan 8.230 nan 0.000 0.412 92 K N 3.304 123.650 120.400 -0.089 0.000 2.211 92 K HA 0.515 4.838 4.320 0.004 0.000 0.275 92 K C -0.613 175.814 176.600 -0.289 0.000 1.024 92 K CA -0.418 55.715 56.287 -0.256 0.000 0.887 92 K CB 1.136 33.397 32.500 -0.398 0.000 1.084 92 K HN 0.706 nan 8.250 nan 0.000 0.463 93 T N 0.314 114.688 114.554 -0.299 0.000 2.945 93 T HA 0.345 4.698 4.350 0.004 0.000 0.286 93 T C -0.392 174.063 174.700 -0.407 0.000 1.025 93 T CA -0.854 61.110 62.100 -0.226 0.000 1.039 93 T CB 1.180 70.036 68.868 -0.021 0.000 1.068 93 T HN 0.513 nan 8.240 nan 0.000 0.497 94 H N 1.892 120.873 119.070 -0.148 0.000 2.645 94 H HA 0.330 4.888 4.556 0.003 0.000 0.257 94 H C 0.944 176.158 175.328 -0.190 0.000 1.269 94 H CA -0.573 55.372 56.048 -0.172 0.000 1.409 94 H CB 1.372 31.044 29.762 -0.151 0.000 1.434 94 H HN 0.539 nan 8.280 nan 0.000 0.505 95 V N 2.562 122.380 119.914 -0.160 0.000 2.568 95 V HA -0.222 3.900 4.120 0.004 0.000 0.253 95 V C 1.728 177.516 176.094 -0.512 0.000 1.072 95 V CA 2.423 64.500 62.300 -0.371 0.000 1.084 95 V CB -0.006 31.482 31.823 -0.559 0.000 0.676 95 V HN 0.708 nan 8.190 nan 0.000 0.469 96 D N 0.296 120.432 120.400 -0.440 0.000 2.363 96 D HA -0.107 4.535 4.640 0.004 0.000 0.226 96 D C 1.422 177.716 176.300 -0.010 0.000 1.020 96 D CA 1.123 55.031 54.000 -0.152 0.000 0.892 96 D CB -0.410 40.380 40.800 -0.016 0.000 0.900 96 D HN 0.723 nan 8.370 nan 0.000 0.531 97 I N -3.062 117.490 120.570 -0.030 0.000 4.025 97 I HA 0.282 4.454 4.170 0.004 0.000 0.336 97 I C -0.084 176.049 176.117 0.027 0.000 1.390 97 I CA -0.670 60.629 61.300 -0.001 0.000 1.099 97 I CB 0.254 38.238 38.000 -0.026 0.000 1.049 97 I HN -0.218 nan 8.210 nan 0.000 0.394 98 L N 2.698 123.948 121.223 0.045 0.000 2.295 98 L HA 0.405 4.747 4.340 0.004 0.000 0.288 98 L C 0.973 177.919 176.870 0.127 0.000 1.079 98 L CA 0.297 55.185 54.840 0.080 0.000 0.830 98 L CB 0.114 42.237 42.059 0.107 0.000 1.200 98 L HN 0.102 nan 8.230 nan 0.000 0.438 99 N N 2.097 120.849 118.700 0.086 0.000 2.223 99 N HA -0.135 4.608 4.740 0.004 0.000 0.185 99 N C 0.106 175.679 175.510 0.104 0.000 1.016 99 N CA 1.350 54.451 53.050 0.085 0.000 0.863 99 N CB -0.025 38.492 38.487 0.051 0.000 0.983 99 N HN 0.742 nan 8.380 nan 0.000 0.429 100 D N -0.931 119.528 120.400 0.098 0.000 2.788 100 D HA 0.012 4.655 4.640 0.004 0.000 0.289 100 D C -0.151 176.199 176.300 0.083 0.000 1.340 100 D CA -0.789 53.258 54.000 0.078 0.000 0.831 100 D CB -1.250 39.567 40.800 0.028 0.000 1.103 100 D HN 0.029 nan 8.370 nan 0.000 0.476 101 F N 2.765 122.741 119.950 0.044 0.000 2.623 101 F HA 0.272 4.802 4.527 0.005 0.000 0.383 101 F C 0.328 176.159 175.800 0.053 0.000 1.077 101 F CA 0.480 58.513 58.000 0.054 0.000 1.268 101 F CB 0.582 39.690 39.000 0.181 0.000 1.053 101 F HN 0.121 nan 8.300 nan 0.000 0.571 102 T N 3.537 117.451 114.554 -1.067 0.000 2.841 102 T HA 0.377 4.729 4.350 0.004 0.000 0.296 102 T C 0.591 174.563 174.700 -1.212 0.000 1.166 102 T CA -0.957 60.553 62.100 -0.983 0.000 1.007 102 T CB 1.148 69.789 68.868 -0.378 0.000 1.253 102 T HN 0.642 nan 8.240 nan 0.000 0.511 103 L N 0.375 121.233 121.223 -0.608 0.000 2.201 103 L HA 0.004 4.346 4.340 0.004 0.000 0.212 103 L C 1.973 178.698 176.870 -0.243 0.000 1.105 103 L CA 1.137 55.801 54.840 -0.292 0.000 0.775 103 L CB -0.436 41.624 42.059 0.001 0.000 0.913 103 L HN 0.697 nan 8.230 nan 0.000 0.440 104 D N -0.415 119.847 120.400 -0.229 0.000 2.178 104 D HA -0.129 4.513 4.640 0.004 0.000 0.202 104 D C 2.326 178.516 176.300 -0.183 0.000 0.974 104 D CA 0.960 54.865 54.000 -0.158 0.000 0.841 104 D CB -0.011 40.716 40.800 -0.121 0.000 0.953 104 D HN 0.093 nan 8.370 nan 0.000 0.478 105 V N 1.134 120.887 119.914 -0.269 0.000 2.343 105 V HA -0.248 3.875 4.120 0.004 0.000 0.247 105 V C 2.470 178.417 176.094 -0.245 0.000 1.051 105 V CA 1.164 63.320 62.300 -0.240 0.000 1.036 105 V CB -0.329 31.330 31.823 -0.274 0.000 0.654 105 V HN 0.209 nan 8.190 nan 0.000 0.451 106 M N -0.127 119.261 119.600 -0.353 0.000 2.117 106 M HA -0.184 4.299 4.480 0.004 0.000 0.262 106 M C 2.184 178.392 176.300 -0.153 0.000 1.065 106 M CA 1.775 56.848 55.300 -0.379 0.000 1.114 106 M CB -1.218 30.985 32.600 -0.662 0.000 1.361 106 M HN 0.382 nan 8.290 nan 0.000 0.408 107 K N 0.350 120.687 120.400 -0.106 0.000 2.026 107 K HA -0.238 4.084 4.320 0.004 0.000 0.208 107 K C 1.949 178.525 176.600 -0.040 0.000 1.048 107 K CA 1.803 58.066 56.287 -0.039 0.000 0.929 107 K CB -0.044 32.434 32.500 -0.036 0.000 0.713 107 K HN 0.054 nan 8.250 nan 0.000 0.439 108 E N 0.934 121.098 120.200 -0.059 0.000 2.110 108 E HA -0.189 4.163 4.350 0.004 0.000 0.193 108 E C 1.858 178.448 176.600 -0.017 0.000 0.988 108 E CA 0.995 57.371 56.400 -0.039 0.000 0.804 108 E CB -0.298 29.376 29.700 -0.044 0.000 0.745 108 E HN 0.323 nan 8.360 nan 0.000 0.458 109 L N 0.134 121.341 121.223 -0.026 0.000 2.093 109 L HA -0.036 4.306 4.340 0.004 0.000 0.208 109 L C 2.154 179.046 176.870 0.037 0.000 1.085 109 L CA 1.468 56.327 54.840 0.032 0.000 0.755 109 L CB -0.380 41.680 42.059 0.002 0.000 0.904 109 L HN 0.236 nan 8.230 nan 0.000 0.435 110 I N -1.116 119.465 120.570 0.017 0.000 2.208 110 I HA -0.329 3.843 4.170 0.004 0.000 0.245 110 I C 2.217 178.297 176.117 -0.061 0.000 1.097 110 I CA 1.678 62.980 61.300 0.003 0.000 1.363 110 I CB -0.668 37.359 38.000 0.046 0.000 1.051 110 I HN 0.269 nan 8.210 nan 0.000 0.413 111 T N 1.361 115.887 114.554 -0.047 0.000 2.665 111 T HA -0.181 4.171 4.350 0.004 0.000 0.268 111 T C 1.911 176.546 174.700 -0.108 0.000 1.035 111 T CA 1.451 63.510 62.100 -0.069 0.000 1.151 111 T CB -0.363 68.477 68.868 -0.047 0.000 0.862 111 T HN 0.256 nan 8.240 nan 0.000 0.438 112 L N 0.609 121.797 121.223 -0.058 0.000 2.093 112 L HA -0.039 4.303 4.340 0.004 0.000 0.208 112 L C 3.060 179.784 176.870 -0.244 0.000 1.085 112 L CA 1.084 55.920 54.840 -0.007 0.000 0.755 112 L CB -0.701 41.497 42.059 0.232 0.000 0.904 112 L HN 0.237 nan 8.230 nan 0.000 0.435 113 A N 0.246 122.743 122.820 -0.540 0.000 1.902 113 A HA -0.223 4.100 4.320 0.004 0.000 0.217 113 A C 2.352 179.539 177.584 -0.662 0.000 1.181 113 A CA 1.725 52.998 52.037 -1.274 0.000 0.623 113 A CB -0.325 18.218 19.000 -0.762 0.000 0.818 113 A HN 0.319 nan 8.150 nan 0.000 0.443 114 K N -1.073 119.122 120.400 -0.341 0.000 2.057 114 K HA -0.121 4.202 4.320 0.004 0.000 0.206 114 K C 2.208 178.689 176.600 -0.199 0.000 1.050 114 K CA 1.188 57.349 56.287 -0.211 0.000 0.935 114 K CB -0.527 31.892 32.500 -0.135 0.000 0.715 114 K HN 0.597 nan 8.250 nan 0.000 0.439 115 C N 1.084 120.238 119.300 -0.243 0.000 2.436 115 C HA -0.125 4.338 4.460 0.004 0.000 0.277 115 C C 2.444 177.264 174.990 -0.282 0.000 1.241 115 C CA 0.879 59.720 59.018 -0.294 0.000 1.721 115 C CB -0.860 26.617 27.740 -0.438 0.000 2.043 115 C HN 0.447 nan 8.230 nan 0.000 0.472 116 H N 0.028 119.054 119.070 -0.073 0.000 2.551 116 H HA 0.192 4.751 4.556 0.004 0.000 0.266 116 H C 0.287 175.630 175.328 0.025 0.000 0.964 116 H CA 0.873 56.939 56.048 0.030 0.000 1.180 116 H CB -0.312 29.580 29.762 0.217 0.000 1.408 116 H HN 0.657 nan 8.280 nan 0.000 0.563 117 E N 0.100 120.285 120.200 -0.025 0.000 2.807 117 E HA -0.178 4.175 4.350 0.004 0.000 0.169 117 E C -1.182 175.477 176.600 0.097 0.000 1.548 117 E CA 0.309 56.697 56.400 -0.020 0.000 0.697 117 E CB -1.751 27.966 29.700 0.028 0.000 1.106 117 E HN 0.353 nan 8.360 nan 0.000 0.382 118 F N -1.370 118.616 119.950 0.059 0.000 2.631 118 F HA 0.666 5.195 4.527 0.004 0.000 0.308 118 F C -0.726 175.109 175.800 0.058 0.000 1.097 118 F CA -1.498 56.529 58.000 0.046 0.000 0.952 118 F CB 1.006 40.033 39.000 0.045 0.000 1.307 118 F HN -0.055 nan 8.300 nan 0.000 0.450 119 L N 2.809 124.216 121.223 0.307 0.000 2.399 119 L HA 0.488 4.830 4.340 0.004 0.000 0.266 119 L C -0.273 176.823 176.870 0.378 0.000 1.114 119 L CA -0.841 54.139 54.840 0.234 0.000 0.804 119 L CB 1.466 43.609 42.059 0.140 0.000 1.146 119 L HN 0.615 nan 8.230 nan 0.000 0.451 120 I N 2.415 123.175 120.570 0.316 0.000 2.321 120 I HA 0.202 4.375 4.170 0.004 0.000 0.291 120 I C -0.737 175.595 176.117 0.359 0.000 0.998 120 I CA -0.226 61.297 61.300 0.371 0.000 1.227 120 I CB 1.318 39.566 38.000 0.414 0.000 1.368 120 I HN 0.306 nan 8.210 nan 0.000 0.466 121 F N 7.197 127.225 119.950 0.131 0.000 2.403 121 F HA 0.448 4.977 4.527 0.003 0.000 0.355 121 F C -0.171 175.651 175.800 0.036 0.000 1.119 121 F CA -1.586 56.439 58.000 0.042 0.000 1.007 121 F CB 1.086 40.078 39.000 -0.014 0.000 1.194 121 F HN 0.396 nan 8.300 nan 0.000 0.443 122 E N 4.001 124.321 120.200 0.200 0.000 2.152 122 E HA 0.133 4.485 4.350 0.004 0.000 0.285 122 E C -0.886 175.549 176.600 -0.275 0.000 1.043 122 E CA -0.037 56.328 56.400 -0.059 0.000 0.839 122 E CB 0.534 30.243 29.700 0.014 0.000 1.069 122 E HN 0.491 nan 8.360 nan 0.000 0.399 123 D N 3.973 123.986 120.400 -0.645 0.000 2.713 123 D HA 0.056 4.699 4.640 0.004 0.000 0.229 123 D C 0.636 176.781 176.300 -0.259 0.000 1.136 123 D CA -0.092 53.526 54.000 -0.637 0.000 1.010 123 D CB 0.017 40.227 40.800 -0.985 0.000 1.084 123 D HN 0.383 nan 8.370 nan 0.000 0.495 124 R N 1.829 122.164 120.500 -0.276 0.000 2.210 124 R HA 0.088 4.430 4.340 0.004 0.000 0.203 124 R C 0.326 176.370 176.300 -0.426 0.000 1.010 124 R CA 0.352 56.201 56.100 -0.418 0.000 1.008 124 R CB -0.178 29.637 30.300 -0.808 0.000 0.923 124 R HN 0.085 nan 8.270 nan 0.000 0.469 125 K N 0.994 121.207 120.400 -0.311 0.000 3.451 125 K HA -0.205 4.117 4.320 0.004 0.000 0.273 125 K C -1.014 175.501 176.600 -0.143 0.000 0.944 125 K CA 0.562 56.719 56.287 -0.217 0.000 0.734 125 K CB -2.070 30.332 32.500 -0.163 0.000 1.437 125 K HN 0.169 nan 8.250 nan 0.000 0.454 126 F N 0.524 120.464 119.950 -0.017 0.000 2.629 126 F HA -0.037 4.491 4.527 0.003 0.000 0.377 126 F C 1.395 177.229 175.800 0.057 0.000 1.101 126 F CA 0.955 58.959 58.000 0.007 0.000 1.301 126 F CB 0.604 39.573 39.000 -0.051 0.000 1.062 126 F HN 0.424 nan 8.300 nan 0.000 0.583 127 A N 2.172 125.146 122.820 0.257 0.000 2.639 127 A HA 0.216 4.538 4.320 0.004 0.000 0.221 127 A C -0.619 177.052 177.584 0.144 0.000 0.879 127 A CA -0.434 51.731 52.037 0.212 0.000 1.189 127 A CB -0.181 18.971 19.000 0.252 0.000 1.231 127 A HN 0.627 nan 8.150 nan 0.000 0.457 128 D N -0.002 120.482 120.400 0.139 0.000 2.654 128 D HA 0.511 5.153 4.640 0.004 0.000 0.255 128 D C 0.441 176.782 176.300 0.068 0.000 1.101 128 D CA -0.389 53.669 54.000 0.096 0.000 1.116 128 D CB 1.662 42.527 40.800 0.108 0.000 1.348 128 D HN 0.454 nan 8.370 nan 0.000 0.609 129 I N -1.470 119.129 120.570 0.048 0.000 2.993 129 I HA 0.286 4.458 4.170 0.004 0.000 0.286 129 I C 1.438 177.566 176.117 0.018 0.000 1.215 129 I CA -0.199 61.118 61.300 0.028 0.000 1.393 129 I CB 0.553 38.566 38.000 0.023 0.000 1.371 129 I HN 0.390 nan 8.210 nan 0.000 0.602 130 G N 3.159 111.960 108.800 0.001 0.000 2.469 130 G HA2 -0.360 3.603 3.960 0.004 0.000 0.220 130 G HA3 -0.360 3.603 3.960 0.004 0.000 0.220 130 G C 1.272 176.162 174.900 -0.017 0.000 1.136 130 G CA 1.396 46.484 45.100 -0.019 0.000 0.759 130 G HN 0.889 nan 8.290 nan 0.000 0.562 131 N N -0.334 118.364 118.700 -0.004 0.000 2.244 131 N HA -0.065 4.677 4.740 0.004 0.000 0.183 131 N C 2.198 177.713 175.510 0.008 0.000 1.016 131 N CA 1.811 54.860 53.050 -0.002 0.000 0.866 131 N CB -0.131 38.358 38.487 0.003 0.000 0.980 131 N HN 0.227 nan 8.380 nan 0.000 0.430 132 T N -0.515 114.052 114.554 0.021 0.000 2.809 132 T HA -0.079 4.273 4.350 0.004 0.000 0.260 132 T C 1.988 176.719 174.700 0.052 0.000 1.039 132 T CA 1.409 63.534 62.100 0.042 0.000 1.141 132 T CB -0.418 68.483 68.868 0.056 0.000 0.869 132 T HN 0.281 nan 8.240 nan 0.000 0.437 133 V N 0.782 120.718 119.914 0.036 0.000 2.490 133 V HA -0.089 4.033 4.120 0.004 0.000 0.250 133 V C 2.271 178.301 176.094 -0.107 0.000 1.061 133 V CA 1.733 64.029 62.300 -0.007 0.000 1.064 133 V CB -0.826 30.959 31.823 -0.064 0.000 0.670 133 V HN 0.339 nan 8.190 nan 0.000 0.461 134 K N 0.768 121.129 120.400 -0.064 0.000 2.034 134 K HA -0.265 4.057 4.320 0.004 0.000 0.214 134 K C 2.320 178.922 176.600 0.003 0.000 1.051 134 K CA 2.486 58.750 56.287 -0.039 0.000 0.931 134 K CB -0.207 32.272 32.500 -0.034 0.000 0.715 134 K HN 0.586 nan 8.250 nan 0.000 0.446 135 K N 0.088 120.502 120.400 0.023 0.000 2.103 135 K HA -0.126 4.196 4.320 0.004 0.000 0.204 135 K C 2.248 178.909 176.600 0.102 0.000 1.052 135 K CA 1.357 57.672 56.287 0.046 0.000 0.945 135 K CB -0.013 32.512 32.500 0.042 0.000 0.722 135 K HN 0.275 nan 8.250 nan 0.000 0.443 136 Q N -0.497 119.396 119.800 0.156 0.000 2.291 136 Q HA -0.174 4.168 4.340 0.004 0.000 0.205 136 Q C 1.647 177.910 176.000 0.439 0.000 0.970 136 Q CA 1.151 57.135 55.803 0.303 0.000 0.876 136 Q CB -0.048 28.947 28.738 0.429 0.000 0.935 136 Q HN 0.327 nan 8.270 nan 0.000 0.455 137 Y N 0.997 121.323 120.300 0.043 0.000 2.301 137 Y HA -0.031 4.522 4.550 0.006 0.000 0.295 137 Y C 1.980 177.888 175.900 0.013 0.000 1.119 137 Y CA 1.194 59.274 58.100 -0.034 0.000 1.162 137 Y CB 0.094 38.286 38.460 -0.447 0.000 1.046 137 Y HN 0.041 nan 8.280 nan 0.000 0.538 138 E N -0.387 119.806 120.200 -0.012 0.000 2.122 138 E HA 0.120 4.472 4.350 0.004 0.000 0.190 138 E C 1.293 177.892 176.600 -0.002 0.000 0.977 138 E CA 0.682 57.016 56.400 -0.111 0.000 0.820 138 E CB -0.174 29.466 29.700 -0.099 0.000 0.770 138 E HN 0.448 nan 8.360 nan 0.000 0.462 139 G N -0.734 108.100 108.800 0.057 0.000 3.039 139 G HA2 0.495 4.457 3.960 0.004 0.000 0.159 139 G HA3 0.495 4.457 3.960 0.004 0.000 0.159 139 G C 0.319 175.269 174.900 0.083 0.000 1.284 139 G CA -0.184 44.953 45.100 0.061 0.000 0.996 139 G HN 0.491 nan 8.290 nan 0.000 0.592 140 G N -0.618 108.208 108.800 0.044 0.000 2.633 140 G HA2 -0.184 3.779 3.960 0.004 0.000 0.263 140 G HA3 -0.184 3.779 3.960 0.004 0.000 0.263 140 G C 1.147 176.040 174.900 -0.011 0.000 1.310 140 G CA 0.976 46.073 45.100 -0.006 0.000 0.914 140 G HN 1.613 nan 8.290 nan 0.000 0.569 141 I N -3.384 117.098 120.570 -0.146 0.000 2.876 141 I HA 0.266 4.439 4.170 0.004 0.000 0.264 141 I C 2.257 178.419 176.117 0.075 0.000 1.204 141 I CA 1.277 62.529 61.300 -0.081 0.000 1.485 141 I CB -0.276 37.613 38.000 -0.186 0.000 1.103 141 I HN 0.257 nan 8.210 nan 0.000 0.446 142 F N 1.846 121.838 119.950 0.071 0.000 2.416 142 F HA 0.204 4.734 4.527 0.004 0.000 0.296 142 F C 1.136 177.197 175.800 0.434 0.000 1.099 142 F CA -0.290 57.766 58.000 0.093 0.000 1.427 142 F CB -0.663 38.324 39.000 -0.022 0.000 1.079 142 F HN -0.008 nan 8.300 nan 0.000 0.536 143 K N 0.595 121.247 120.400 0.421 0.000 3.311 143 K HA -0.246 4.076 4.320 0.004 0.000 0.270 143 K C 1.010 177.701 176.600 0.153 0.000 0.927 143 K CA 0.127 56.580 56.287 0.277 0.000 0.706 143 K CB -1.806 30.866 32.500 0.286 0.000 1.418 143 K HN 0.350 nan 8.250 nan 0.000 0.459 144 I N 0.113 120.733 120.570 0.083 0.000 2.194 144 I HA -0.341 3.832 4.170 0.004 0.000 0.246 144 I C 2.501 178.249 176.117 -0.614 0.000 1.093 144 I CA 1.814 62.868 61.300 -0.410 0.000 1.355 144 I CB -0.272 37.739 38.000 0.018 0.000 1.046 144 I HN 0.578 nan 8.210 nan 0.000 0.413 145 A N 0.527 123.116 122.820 -0.386 0.000 2.070 145 A HA -0.205 4.118 4.320 0.004 0.000 0.220 145 A C 2.439 179.842 177.584 -0.301 0.000 1.159 145 A CA 1.898 53.617 52.037 -0.529 0.000 0.656 145 A CB -0.715 17.709 19.000 -0.959 0.000 0.800 145 A HN 0.558 nan 8.150 nan 0.000 0.453 146 S N -0.942 114.630 115.700 -0.213 0.000 2.447 146 S HA -0.109 4.363 4.470 0.004 0.000 0.233 146 S C 1.551 176.214 174.600 0.105 0.000 1.006 146 S CA 1.018 59.212 58.200 -0.011 0.000 0.957 146 S CB -0.570 62.703 63.200 0.122 0.000 0.773 146 S HN 0.998 nan 8.310 nan 0.000 0.507 147 W N -0.034 121.332 121.300 0.109 0.000 2.520 147 W HA 0.643 5.306 4.660 0.004 0.000 0.272 147 W C 0.066 176.665 176.519 0.133 0.000 0.984 147 W CA -0.252 57.161 57.345 0.113 0.000 1.314 147 W CB -0.033 29.503 29.460 0.126 0.000 0.945 147 W HN 0.312 nan 8.180 nan 0.000 0.596 148 A N 2.817 125.478 122.820 -0.266 0.000 2.276 148 A HA 0.249 4.571 4.320 0.004 0.000 0.300 148 A C 0.997 178.623 177.584 0.070 0.000 1.235 148 A CA -0.086 51.907 52.037 -0.074 0.000 0.867 148 A CB 0.497 19.266 19.000 -0.386 0.000 1.137 148 A HN 0.142 nan 8.150 nan 0.000 0.527 149 D N 1.666 122.153 120.400 0.145 0.000 2.117 149 D HA -0.063 4.580 4.640 0.004 0.000 0.197 149 D C 0.307 176.651 176.300 0.073 0.000 0.987 149 D CA 1.510 55.578 54.000 0.114 0.000 0.829 149 D CB 0.116 40.982 40.800 0.110 0.000 0.961 149 D HN 0.501 nan 8.370 nan 0.000 0.460 150 L N 0.351 121.618 121.223 0.073 0.000 2.370 150 L HA 0.410 4.753 4.340 0.004 0.000 0.266 150 L C -0.157 176.778 176.870 0.109 0.000 1.002 150 L CA -0.897 53.915 54.840 -0.047 0.000 0.818 150 L CB 2.647 44.551 42.059 -0.258 0.000 1.325 150 L HN -0.202 nan 8.230 nan 0.000 0.418 151 V N -1.210 118.704 119.914 0.000 0.000 3.156 151 V HA 0.759 4.882 4.120 0.004 0.000 0.311 151 V C -1.315 174.790 176.094 0.018 0.000 1.208 151 V CA -0.731 61.657 62.300 0.147 0.000 1.063 151 V CB 2.119 34.036 31.823 0.157 0.000 1.098 151 V HN 0.900 nan 8.190 nan 0.000 0.452 152 N N 0.105 118.888 118.700 0.140 0.000 2.405 152 N HA 0.877 5.620 4.740 0.004 0.000 0.285 152 N C -0.887 174.650 175.510 0.045 0.000 1.262 152 N CA -0.201 52.862 53.050 0.021 0.000 0.773 152 N CB 2.097 40.645 38.487 0.101 0.000 1.490 152 N HN 1.500 nan 8.380 nan 0.000 0.486 153 A N -0.059 122.745 122.820 -0.025 0.000 2.486 153 A HA 0.503 4.826 4.320 0.004 0.000 0.300 153 A C -1.193 176.376 177.584 -0.025 0.000 1.048 153 A CA -0.700 51.354 52.037 0.029 0.000 0.696 153 A CB 0.901 19.935 19.000 0.057 0.000 1.278 153 A HN 0.723 nan 8.150 nan 0.000 0.405 154 H N 1.249 120.374 119.070 0.092 0.000 2.629 154 H HA 0.232 4.790 4.556 0.005 0.000 0.357 154 H C 1.455 176.826 175.328 0.072 0.000 1.121 154 H CA 0.961 57.076 56.048 0.110 0.000 1.406 154 H CB 1.728 31.565 29.762 0.126 0.000 1.456 154 H HN 0.618 nan 8.280 nan 0.000 0.579 155 V N 1.018 121.056 119.914 0.208 0.000 3.608 155 V HA -0.035 4.088 4.120 0.004 0.000 0.269 155 V C 2.109 178.179 176.094 -0.040 0.000 1.245 155 V CA 0.524 62.825 62.300 0.003 0.000 1.138 155 V CB -0.490 31.249 31.823 -0.140 0.000 0.841 155 V HN 0.472 nan 8.190 nan 0.000 0.451 156 V N 2.252 122.218 119.914 0.086 0.000 2.439 156 V HA -0.140 3.982 4.120 0.004 0.000 0.253 156 V C 0.451 176.571 176.094 0.044 0.000 1.074 156 V CA 2.995 65.353 62.300 0.096 0.000 1.076 156 V CB -1.096 30.841 31.823 0.189 0.000 0.664 156 V HN 0.623 nan 8.190 nan 0.000 0.461 157 P HA 0.263 nan 4.420 nan 0.000 0.242 157 P C 0.585 177.889 177.300 0.007 0.000 1.197 157 P CA 1.169 64.287 63.100 0.030 0.000 0.765 157 P CB -0.417 31.307 31.700 0.041 0.000 0.936 158 G N -0.073 108.719 108.800 -0.014 0.000 2.756 158 G HA2 -0.176 3.786 3.960 0.004 0.000 0.678 158 G HA3 -0.176 3.786 3.960 0.004 0.000 0.678 158 G C 0.872 175.752 174.900 -0.033 0.000 1.349 158 G CA -0.104 44.982 45.100 -0.023 0.000 0.847 158 G HN 0.176 nan 8.290 nan 0.000 0.548 159 S N -0.618 115.064 115.700 -0.030 0.000 2.507 159 S HA 0.144 4.617 4.470 0.004 0.000 0.235 159 S C 2.512 177.053 174.600 -0.100 0.000 0.988 159 S CA 1.515 59.665 58.200 -0.084 0.000 0.944 159 S CB -0.180 63.029 63.200 0.015 0.000 0.762 159 S HN 2.200 nan 8.310 nan 0.000 0.526 160 G N 1.475 110.252 108.800 -0.038 0.000 2.475 160 G HA2 -0.185 3.777 3.960 0.004 0.000 0.220 160 G HA3 -0.185 3.777 3.960 0.004 0.000 0.220 160 G C 1.379 176.247 174.900 -0.053 0.000 1.125 160 G CA 0.811 45.892 45.100 -0.032 0.000 0.755 160 G HN 0.484 nan 8.290 nan 0.000 0.565 161 V N 0.366 120.251 119.914 -0.048 0.000 2.332 161 V HA -0.180 3.942 4.120 0.004 0.000 0.248 161 V C 2.959 179.004 176.094 -0.081 0.000 1.055 161 V CA 2.112 64.389 62.300 -0.039 0.000 1.038 161 V CB -0.195 31.633 31.823 0.008 0.000 0.651 161 V HN 0.230 nan 8.190 nan 0.000 0.450 162 V N -0.151 119.682 119.914 -0.135 0.000 2.379 162 V HA -0.211 3.911 4.120 0.004 0.000 0.245 162 V C 2.446 178.458 176.094 -0.137 0.000 1.044 162 V CA 2.269 64.483 62.300 -0.143 0.000 1.036 162 V CB -0.739 30.869 31.823 -0.358 0.000 0.664 162 V HN 0.547 nan 8.190 nan 0.000 0.453 163 K N 0.535 120.847 120.400 -0.147 0.000 2.097 163 K HA -0.091 4.231 4.320 0.004 0.000 0.206 163 K C 2.255 178.793 176.600 -0.104 0.000 1.049 163 K CA 1.467 57.711 56.287 -0.072 0.000 0.933 163 K CB -0.607 31.888 32.500 -0.008 0.000 0.717 163 K HN 0.541 nan 8.250 nan 0.000 0.442 164 G N 1.379 110.119 108.800 -0.099 0.000 2.402 164 G HA2 -0.196 3.766 3.960 0.004 0.000 0.216 164 G HA3 -0.196 3.766 3.960 0.004 0.000 0.216 164 G C 1.485 176.301 174.900 -0.141 0.000 1.162 164 G CA 0.448 45.487 45.100 -0.101 0.000 0.777 164 G HN 0.076 nan 8.290 nan 0.000 0.539 165 L N 0.733 121.843 121.223 -0.189 0.000 2.093 165 L HA -0.105 4.237 4.340 0.004 0.000 0.208 165 L C 3.201 179.826 176.870 -0.408 0.000 1.085 165 L CA 1.568 56.277 54.840 -0.218 0.000 0.755 165 L CB -0.463 41.459 42.059 -0.229 0.000 0.904 165 L HN 0.466 nan 8.230 nan 0.000 0.435 166 Q N 0.115 119.509 119.800 -0.677 0.000 2.224 166 Q HA -0.196 4.147 4.340 0.004 0.000 0.203 166 Q C 1.602 177.281 176.000 -0.536 0.000 0.970 166 Q CA 1.206 56.318 55.803 -1.152 0.000 0.865 166 Q CB -0.288 27.995 28.738 -0.760 0.000 0.922 166 Q HN 0.512 nan 8.270 nan 0.000 0.445 167 E N 0.770 120.796 120.200 -0.290 0.000 2.097 167 E HA -0.178 4.174 4.350 0.004 0.000 0.196 167 E C 2.098 178.603 176.600 -0.159 0.000 1.000 167 E CA 1.803 58.102 56.400 -0.169 0.000 0.804 167 E CB -0.007 29.626 29.700 -0.111 0.000 0.740 167 E HN 0.282 nan 8.360 nan 0.000 0.454 168 V N 0.337 120.155 119.914 -0.161 0.000 2.446 168 V HA -0.069 4.054 4.120 0.004 0.000 0.244 168 V C 2.289 178.278 176.094 -0.174 0.000 1.039 168 V CA 1.783 63.981 62.300 -0.171 0.000 1.045 168 V CB -0.487 31.206 31.823 -0.218 0.000 0.681 168 V HN 0.361 nan 8.190 nan 0.000 0.459 169 G N -0.482 108.245 108.800 -0.123 0.000 2.551 169 G HA2 -0.044 3.918 3.960 0.004 0.000 0.216 169 G HA3 -0.044 3.918 3.960 0.004 0.000 0.216 169 G C 1.520 176.451 174.900 0.052 0.000 1.137 169 G CA 0.244 45.384 45.100 0.067 0.000 0.798 169 G HN 0.396 nan 8.290 nan 0.000 0.536 170 L N 1.099 122.264 121.223 -0.097 0.000 1.994 170 L HA -0.054 4.289 4.340 0.004 0.000 0.208 170 L C 0.295 177.194 176.870 0.048 0.000 1.071 170 L CA 1.413 56.242 54.840 -0.019 0.000 0.745 170 L CB -1.442 40.570 42.059 -0.079 0.000 0.892 170 L HN 0.185 nan 8.230 nan 0.000 0.431 171 P HA -0.124 nan 4.420 nan 0.000 0.223 171 P C 1.661 179.053 177.300 0.152 0.000 1.151 171 P CA 1.262 64.417 63.100 0.091 0.000 0.787 171 P CB 0.095 31.810 31.700 0.025 0.000 0.788 172 L N -1.476 119.814 121.223 0.112 0.000 2.591 172 L HA 0.110 4.452 4.340 0.004 0.000 0.228 172 L C 0.615 177.629 176.870 0.239 0.000 1.133 172 L CA 0.106 55.012 54.840 0.112 0.000 0.880 172 L CB -1.283 40.790 42.059 0.024 0.000 1.033 172 L HN 0.159 nan 8.230 nan 0.000 0.450 173 H N -0.024 119.101 119.070 0.092 0.000 2.713 173 H HA -0.128 4.431 4.556 0.004 0.000 0.311 173 H C 0.262 175.726 175.328 0.226 0.000 1.175 173 H CA -0.263 55.870 56.048 0.141 0.000 1.143 173 H CB -0.631 29.174 29.762 0.073 0.000 1.434 173 H HN 0.300 nan 8.280 nan 0.000 0.418 174 R N 0.354 121.061 120.500 0.346 0.000 2.553 174 R HA 0.591 4.933 4.340 0.004 0.000 0.263 174 R C 0.947 177.394 176.300 0.245 0.000 1.066 174 R CA 0.116 56.403 56.100 0.312 0.000 1.135 174 R CB 1.062 31.598 30.300 0.392 0.000 1.148 174 R HN 0.324 nan 8.270 nan 0.000 0.558 175 G N -1.079 107.666 108.800 -0.093 0.000 2.569 175 G HA2 0.510 4.472 3.960 0.004 0.000 0.300 175 G HA3 0.510 4.472 3.960 0.004 0.000 0.300 175 G C -1.339 173.098 174.900 -0.772 0.000 1.269 175 G CA -0.318 44.421 45.100 -0.601 0.000 0.959 175 G HN 0.579 nan 8.290 nan 0.000 0.478 176 C N 0.526 119.162 119.300 -1.106 0.000 2.626 176 C HA 0.809 5.272 4.460 0.004 0.000 0.310 176 C C -0.599 173.996 174.990 -0.658 0.000 1.191 176 C CA -0.726 57.748 59.018 -0.906 0.000 1.517 176 C CB 0.223 27.220 27.740 -1.239 0.000 2.102 176 C HN 0.620 nan 8.230 nan 0.000 0.479 177 L N 5.559 126.471 121.223 -0.518 0.000 2.322 177 L HA 0.572 4.914 4.340 0.004 0.000 0.281 177 L C -0.423 176.253 176.870 -0.323 0.000 1.014 177 L CA -0.437 54.118 54.840 -0.474 0.000 0.815 177 L CB 1.283 43.049 42.059 -0.489 0.000 1.247 177 L HN 0.498 nan 8.230 nan 0.000 0.421 178 L N 4.020 125.051 121.223 -0.320 0.000 2.334 178 L HA 0.447 4.790 4.340 0.004 0.000 0.277 178 L C -0.166 176.730 176.870 0.044 0.000 1.075 178 L CA -0.582 54.188 54.840 -0.116 0.000 0.804 178 L CB 1.711 43.721 42.059 -0.081 0.000 1.174 178 L HN 0.500 nan 8.230 nan 0.000 0.438 179 I N 2.648 123.255 120.570 0.062 0.000 2.278 179 I HA 0.102 4.274 4.170 0.004 0.000 0.296 179 I C 1.045 177.304 176.117 0.237 0.000 1.121 179 I CA 0.172 61.540 61.300 0.114 0.000 1.267 179 I CB 1.221 39.211 38.000 -0.017 0.000 1.447 179 I HN 0.781 nan 8.210 nan 0.000 0.509 180 A N 5.419 128.369 122.820 0.217 0.000 1.984 180 A HA 0.193 4.515 4.320 0.004 0.000 0.214 180 A C 0.747 178.427 177.584 0.161 0.000 1.173 180 A CA 0.747 52.889 52.037 0.175 0.000 0.673 180 A CB 0.178 19.179 19.000 0.002 0.000 0.830 180 A HN 0.657 nan 8.150 nan 0.000 0.453 181 E N -1.399 118.873 120.200 0.121 0.000 2.383 181 E HA 0.628 4.981 4.350 0.004 0.000 0.275 181 E C -1.394 175.249 176.600 0.071 0.000 0.918 181 E CA -0.530 55.913 56.400 0.072 0.000 0.764 181 E CB 1.967 31.691 29.700 0.040 0.000 1.252 181 E HN 0.261 nan 8.360 nan 0.000 0.449 182 M N 0.741 120.362 119.600 0.034 0.000 2.662 182 M HA 0.226 4.708 4.480 0.004 0.000 0.310 182 M C 0.736 177.036 176.300 0.000 0.000 1.204 182 M CA -0.577 54.742 55.300 0.031 0.000 0.891 182 M CB 2.046 34.665 32.600 0.031 0.000 1.732 182 M HN 0.624 nan 8.290 nan 0.000 0.467 183 S N -1.021 114.674 115.700 -0.007 0.000 2.527 183 S HA 0.056 4.528 4.470 0.004 0.000 0.222 183 S C 0.613 175.170 174.600 -0.071 0.000 0.985 183 S CA -0.102 58.076 58.200 -0.037 0.000 0.921 183 S CB -0.419 62.753 63.200 -0.047 0.000 0.772 183 S HN 0.716 nan 8.310 nan 0.000 0.529 184 S N 1.367 117.029 115.700 -0.063 0.000 2.632 184 S HA 0.452 4.925 4.470 0.004 0.000 0.271 184 S C -0.060 174.500 174.600 -0.067 0.000 1.260 184 S CA -0.651 57.502 58.200 -0.078 0.000 1.010 184 S CB 0.577 63.739 63.200 -0.065 0.000 0.965 184 S HN 0.199 nan 8.310 nan 0.000 0.534 185 T N 1.925 116.438 114.554 -0.069 0.000 2.853 185 T HA 0.474 4.826 4.350 0.004 0.000 0.298 185 T C 1.425 176.092 174.700 -0.054 0.000 0.978 185 T CA 0.902 62.968 62.100 -0.056 0.000 1.152 185 T CB 0.024 68.861 68.868 -0.051 0.000 0.914 185 T HN 1.515 nan 8.240 nan 0.000 0.539 186 G N 2.824 111.593 108.800 -0.052 0.000 2.176 186 G HA2 -0.277 3.686 3.960 0.004 0.000 0.253 186 G HA3 -0.277 3.686 3.960 0.004 0.000 0.253 186 G C 0.441 175.298 174.900 -0.072 0.000 0.979 186 G CA 0.149 45.216 45.100 -0.056 0.000 0.641 186 G HN 0.995 nan 8.290 nan 0.000 0.530 187 S N -0.214 115.440 115.700 -0.076 0.000 2.593 187 S HA 0.251 4.723 4.470 0.004 0.000 0.300 187 S C 1.678 176.198 174.600 -0.133 0.000 1.267 187 S CA 0.358 58.498 58.200 -0.101 0.000 1.065 187 S CB 0.161 63.312 63.200 -0.081 0.000 0.807 187 S HN 0.558 nan 8.310 nan 0.000 0.499 188 L N 3.982 125.082 121.223 -0.205 0.000 2.592 188 L HA 0.250 4.593 4.340 0.004 0.000 0.227 188 L C 1.447 178.060 176.870 -0.429 0.000 1.127 188 L CA 0.006 54.691 54.840 -0.258 0.000 0.884 188 L CB -0.433 41.474 42.059 -0.254 0.000 1.065 188 L HN 0.746 nan 8.230 nan 0.000 0.457 189 A N 1.288 123.851 122.820 -0.429 0.000 3.056 189 A HA 0.426 4.748 4.320 0.004 0.000 0.274 189 A C 0.530 178.070 177.584 -0.074 0.000 1.661 189 A CA -0.018 51.763 52.037 -0.427 0.000 1.363 189 A CB -0.861 18.013 19.000 -0.210 0.000 1.139 189 A HN 0.341 nan 8.150 nan 0.000 0.598 190 T N -3.205 111.332 114.554 -0.029 0.000 2.841 190 T HA 0.769 5.121 4.350 0.004 0.000 0.296 190 T C 0.782 175.521 174.700 0.065 0.000 1.166 190 T CA 0.201 62.311 62.100 0.018 0.000 1.007 190 T CB 1.140 69.998 68.868 -0.017 0.000 1.253 190 T HN 2.013 nan 8.240 nan 0.000 0.511 191 G N 1.492 110.317 108.800 0.040 0.000 2.622 191 G HA2 -0.328 3.634 3.960 0.004 0.000 0.307 191 G HA3 -0.328 3.634 3.960 0.004 0.000 0.307 191 G C 0.490 175.426 174.900 0.059 0.000 1.226 191 G CA 0.894 46.018 45.100 0.040 0.000 0.997 191 G HN 0.840 nan 8.290 nan 0.000 0.551 192 D N -0.598 119.840 120.400 0.065 0.000 2.264 192 D HA -0.008 4.634 4.640 0.004 0.000 0.208 192 D C 1.829 178.176 176.300 0.077 0.000 0.966 192 D CA 1.558 55.590 54.000 0.054 0.000 0.864 192 D CB -0.191 40.635 40.800 0.044 0.000 0.933 192 D HN 0.469 nan 8.370 nan 0.000 0.499 193 Y N 1.568 121.866 120.300 -0.004 0.000 2.145 193 Y HA -0.253 4.294 4.550 -0.004 0.000 0.286 193 Y C 2.341 178.241 175.900 0.000 0.000 1.145 193 Y CA 1.861 59.962 58.100 0.002 0.000 1.148 193 Y CB -0.226 38.235 38.460 0.002 0.000 0.981 193 Y HN -0.108 nan 8.280 nan 0.000 0.507 194 T N 0.550 115.244 114.554 0.232 0.000 2.746 194 T HA -0.179 4.174 4.350 0.004 0.000 0.267 194 T C 1.844 176.535 174.700 -0.014 0.000 1.039 194 T CA 1.702 63.865 62.100 0.105 0.000 1.142 194 T CB -0.247 68.652 68.868 0.053 0.000 0.866 194 T HN 0.328 nan 8.240 nan 0.000 0.444 195 R N 0.920 121.415 120.500 -0.009 0.000 2.091 195 R HA -0.005 4.338 4.340 0.004 0.000 0.238 195 R C 2.819 179.097 176.300 -0.036 0.000 1.136 195 R CA 1.302 57.385 56.100 -0.028 0.000 0.959 195 R CB -0.484 29.811 30.300 -0.009 0.000 0.856 195 R HN 0.374 nan 8.270 nan 0.000 0.437 196 A N 1.161 123.944 122.820 -0.061 0.000 1.933 196 A HA -0.115 4.207 4.320 0.004 0.000 0.218 196 A C 2.357 179.891 177.584 -0.084 0.000 1.175 196 A CA 1.657 53.640 52.037 -0.090 0.000 0.628 196 A CB -0.568 18.330 19.000 -0.169 0.000 0.814 196 A HN 0.406 nan 8.150 nan 0.000 0.444 197 A N -0.555 122.206 122.820 -0.099 0.000 1.902 197 A HA 0.001 4.324 4.320 0.004 0.000 0.217 197 A C 2.222 179.866 177.584 0.100 0.000 1.181 197 A CA 1.775 53.807 52.037 -0.010 0.000 0.623 197 A CB -0.906 18.119 19.000 0.042 0.000 0.818 197 A HN 0.387 nan 8.150 nan 0.000 0.443 198 V N 0.026 119.945 119.914 0.009 0.000 2.343 198 V HA -0.254 3.869 4.120 0.004 0.000 0.247 198 V C 2.646 178.801 176.094 0.102 0.000 1.051 198 V CA 2.301 64.614 62.300 0.022 0.000 1.036 198 V CB -0.821 30.917 31.823 -0.141 0.000 0.654 198 V HN 0.689 nan 8.190 nan 0.000 0.451 199 R N -0.281 120.257 120.500 0.063 0.000 2.081 199 R HA -0.181 4.162 4.340 0.004 0.000 0.235 199 R C 2.362 178.728 176.300 0.110 0.000 1.131 199 R CA 2.100 58.248 56.100 0.080 0.000 0.960 199 R CB -0.306 30.021 30.300 0.046 0.000 0.856 199 R HN 0.475 nan 8.270 nan 0.000 0.436 200 M N -0.053 119.605 119.600 0.097 0.000 2.159 200 M HA -0.131 4.352 4.480 0.004 0.000 0.263 200 M C 2.104 178.521 176.300 0.194 0.000 1.063 200 M CA 1.930 57.318 55.300 0.146 0.000 1.110 200 M CB -0.080 32.546 32.600 0.045 0.000 1.374 200 M HN 0.357 nan 8.290 nan 0.000 0.411 201 A N 0.273 123.143 122.820 0.083 0.000 1.877 201 A HA -0.207 4.116 4.320 0.004 0.000 0.216 201 A C 1.793 179.492 177.584 0.191 0.000 1.186 201 A CA 1.987 53.995 52.037 -0.049 0.000 0.620 201 A CB -0.830 17.867 19.000 -0.505 0.000 0.822 201 A HN 0.649 nan 8.150 nan 0.000 0.443 202 E N -0.178 120.184 120.200 0.270 0.000 2.085 202 E HA -0.216 4.136 4.350 0.004 0.000 0.194 202 E C 1.837 178.553 176.600 0.194 0.000 0.994 202 E CA 1.489 58.100 56.400 0.353 0.000 0.801 202 E CB -0.195 29.664 29.700 0.264 0.000 0.743 202 E HN 0.741 nan 8.360 nan 0.000 0.453 203 E N -0.423 119.854 120.200 0.127 0.000 2.427 203 E HA -0.083 4.269 4.350 0.004 0.000 0.196 203 E C 0.269 176.697 176.600 -0.288 0.000 1.028 203 E CA 0.564 56.935 56.400 -0.048 0.000 0.864 203 E CB 0.141 29.812 29.700 -0.048 0.000 0.813 203 E HN 0.368 nan 8.360 nan 0.000 0.514 204 H N -1.248 117.881 119.070 0.097 0.000 2.676 204 H HA 0.107 4.665 4.556 0.003 0.000 0.238 204 H C 1.019 176.429 175.328 0.138 0.000 1.276 204 H CA -0.064 56.048 56.048 0.106 0.000 0.983 204 H CB 0.595 30.418 29.762 0.101 0.000 2.000 204 H HN 0.031 nan 8.280 nan 0.000 0.584 205 S N -0.170 115.649 115.700 0.197 0.000 2.515 205 S HA -0.177 4.295 4.470 0.004 0.000 0.231 205 S C 1.646 176.353 174.600 0.179 0.000 0.987 205 S CA 0.905 59.225 58.200 0.201 0.000 0.936 205 S CB -0.012 63.265 63.200 0.128 0.000 0.766 205 S HN 0.737 nan 8.310 nan 0.000 0.528 206 E N -0.552 119.757 120.200 0.181 0.000 2.418 206 E HA -0.039 4.313 4.350 0.004 0.000 0.197 206 E C 1.355 178.194 176.600 0.399 0.000 1.026 206 E CA 0.664 57.188 56.400 0.207 0.000 0.862 206 E CB -0.270 29.497 29.700 0.113 0.000 0.799 206 E HN 0.646 nan 8.360 nan 0.000 0.518 207 F N 0.770 120.806 119.950 0.144 0.000 2.658 207 F HA 0.252 4.781 4.527 0.004 0.000 0.293 207 F C 0.142 175.869 175.800 -0.121 0.000 0.986 207 F CA -0.347 57.682 58.000 0.048 0.000 1.182 207 F CB 0.951 39.975 39.000 0.041 0.000 0.965 207 F HN -0.260 nan 8.300 nan 0.000 0.659 208 V N 3.651 123.495 119.914 -0.117 0.000 2.427 208 V HA 0.159 4.281 4.120 0.004 0.000 0.268 208 V C 1.159 177.129 176.094 -0.206 0.000 1.046 208 V CA 0.335 62.449 62.300 -0.310 0.000 0.970 208 V CB 0.789 32.493 31.823 -0.199 0.000 1.001 208 V HN 0.226 nan 8.190 nan 0.000 0.476 209 V N 2.209 121.895 119.914 -0.380 0.000 3.621 209 V HA 0.798 4.921 4.120 0.004 0.000 0.285 209 V C 0.722 176.706 176.094 -0.183 0.000 1.346 209 V CA 0.888 63.048 62.300 -0.233 0.000 1.104 209 V CB -0.267 31.338 31.823 -0.364 0.000 0.913 209 V HN 1.061 nan 8.190 nan 0.000 0.432 210 G N -0.075 108.407 108.800 -0.529 0.000 2.368 210 G HA2 0.387 4.349 3.960 0.004 0.000 0.269 210 G HA3 0.387 4.349 3.960 0.004 0.000 0.269 210 G C -1.671 172.499 174.900 -1.217 0.000 1.291 210 G CA -0.568 44.025 45.100 -0.846 0.000 0.903 210 G HN 0.197 nan 8.290 nan 0.000 0.483 211 F N -0.129 119.617 119.950 -0.341 0.000 2.576 211 F HA 0.676 5.208 4.527 0.008 0.000 0.313 211 F C 0.073 175.797 175.800 -0.127 0.000 1.078 211 F CA -1.097 56.764 58.000 -0.231 0.000 0.921 211 F CB 2.097 40.990 39.000 -0.179 0.000 1.232 211 F HN 0.174 nan 8.300 nan 0.000 0.459 212 I N 2.611 123.251 120.570 0.117 0.000 2.325 212 I HA 0.427 4.599 4.170 0.004 0.000 0.291 212 I C 0.065 176.282 176.117 0.167 0.000 1.019 212 I CA -0.009 61.366 61.300 0.124 0.000 1.302 212 I CB 0.451 38.511 38.000 0.100 0.000 1.401 212 I HN 0.728 nan 8.210 nan 0.000 0.485 213 S N 3.164 118.961 115.700 0.162 0.000 2.643 213 S HA 0.609 5.082 4.470 0.004 0.000 0.270 213 S C 0.402 175.059 174.600 0.096 0.000 1.166 213 S CA -0.243 58.032 58.200 0.125 0.000 0.815 213 S CB 1.437 64.718 63.200 0.135 0.000 1.139 213 S HN 0.623 nan 8.310 nan 0.000 0.472 214 G N -0.176 108.658 108.800 0.057 0.000 2.683 214 G HA2 0.479 4.442 3.960 0.004 0.000 0.213 214 G HA3 0.479 4.442 3.960 0.004 0.000 0.213 214 G C 0.136 175.053 174.900 0.027 0.000 1.142 214 G CA 0.275 45.401 45.100 0.043 0.000 0.793 214 G HN 0.825 nan 8.290 nan 0.000 0.534 215 S N -1.700 114.000 115.700 0.001 0.000 2.625 215 S HA 0.452 4.924 4.470 0.004 0.000 0.271 215 S C -0.684 173.814 174.600 -0.170 0.000 1.161 215 S CA -0.888 57.278 58.200 -0.057 0.000 0.820 215 S CB 1.948 65.113 63.200 -0.058 0.000 1.137 215 S HN 0.298 nan 8.310 nan 0.000 0.470 216 R N 1.271 121.582 120.500 -0.314 0.000 2.502 216 R HA 0.160 4.502 4.340 0.004 0.000 0.292 216 R C 0.754 176.835 176.300 -0.366 0.000 0.998 216 R CA 0.345 56.039 56.100 -0.676 0.000 1.056 216 R CB 0.016 30.062 30.300 -0.424 0.000 0.939 216 R HN 0.570 nan 8.270 nan 0.000 0.411 217 V N 0.023 119.768 119.914 -0.281 0.000 3.612 217 V HA 0.239 4.361 4.120 0.004 0.000 0.268 217 V C 0.363 176.391 176.094 -0.111 0.000 1.365 217 V CA 0.229 62.420 62.300 -0.181 0.000 1.044 217 V CB 0.903 32.527 31.823 -0.331 0.000 0.820 217 V HN 0.504 nan 8.190 nan 0.000 0.444 218 S N 0.039 115.818 115.700 0.132 0.000 2.513 218 S HA 0.640 5.112 4.470 0.004 0.000 0.299 218 S C 0.393 175.159 174.600 0.276 0.000 1.087 218 S CA -0.653 57.681 58.200 0.224 0.000 1.012 218 S CB 1.789 65.259 63.200 0.449 0.000 1.044 218 S HN 0.172 nan 8.310 nan 0.000 0.485 219 M N 2.498 122.218 119.600 0.200 0.000 2.556 219 M HA 0.207 4.690 4.480 0.004 0.000 0.245 219 M C 0.126 176.534 176.300 0.179 0.000 1.128 219 M CA 0.571 55.964 55.300 0.156 0.000 1.069 219 M CB -1.026 31.630 32.600 0.092 0.000 1.469 219 M HN 0.521 nan 8.290 nan 0.000 0.494 220 K N 2.170 122.717 120.400 0.244 0.000 2.349 220 K HA 0.107 4.429 4.320 0.004 0.000 0.289 220 K C -1.600 175.085 176.600 0.143 0.000 1.064 220 K CA -1.199 55.177 56.287 0.149 0.000 0.947 220 K CB 0.811 33.363 32.500 0.087 0.000 1.007 220 K HN -0.038 nan 8.250 nan 0.000 0.478 221 P HA -0.071 nan 4.420 nan 0.000 0.241 221 P C -0.058 177.277 177.300 0.058 0.000 1.191 221 P CA 0.774 63.939 63.100 0.108 0.000 0.771 221 P CB 0.385 32.135 31.700 0.083 0.000 0.929 222 E N -0.250 119.903 120.200 -0.079 0.000 2.204 222 E HA -0.068 4.284 4.350 0.004 0.000 0.195 222 E C 0.438 176.959 176.600 -0.132 0.000 0.990 222 E CA 0.662 56.960 56.400 -0.170 0.000 0.821 222 E CB -0.657 28.822 29.700 -0.369 0.000 0.750 222 E HN 0.356 nan 8.360 nan 0.000 0.477 223 F N 0.864 120.821 119.950 0.012 0.000 2.410 223 F HA 0.235 4.765 4.527 0.006 0.000 0.348 223 F C 0.348 176.078 175.800 -0.118 0.000 1.106 223 F CA -1.088 56.855 58.000 -0.096 0.000 1.163 223 F CB 0.639 39.613 39.000 -0.043 0.000 1.129 223 F HN -0.189 nan 8.300 nan 0.000 0.516 224 L N 3.761 124.995 121.223 0.018 0.000 2.371 224 L HA 0.288 4.631 4.340 0.004 0.000 0.272 224 L C -0.740 176.034 176.870 -0.161 0.000 1.124 224 L CA -0.466 54.355 54.840 -0.032 0.000 0.816 224 L CB 0.482 42.488 42.059 -0.089 0.000 1.129 224 L HN 0.551 nan 8.230 nan 0.000 0.448 225 H N 2.757 121.920 119.070 0.154 0.000 2.539 225 H HA 0.554 5.112 4.556 0.003 0.000 0.332 225 H C -1.047 174.335 175.328 0.090 0.000 1.031 225 H CA -0.499 55.643 56.048 0.158 0.000 1.206 225 H CB 1.374 31.235 29.762 0.166 0.000 1.446 225 H HN 0.257 nan 8.280 nan 0.000 0.496 226 L N 2.936 124.249 121.223 0.150 0.000 2.322 226 L HA 0.469 4.811 4.340 0.004 0.000 0.281 226 L C -0.026 176.923 176.870 0.132 0.000 1.014 226 L CA -0.222 54.681 54.840 0.105 0.000 0.815 226 L CB 1.952 44.034 42.059 0.038 0.000 1.247 226 L HN 0.635 nan 8.230 nan 0.000 0.421 227 T N 4.474 119.102 114.554 0.123 0.000 2.833 227 T HA 0.508 4.861 4.350 0.004 0.000 0.297 227 T C -2.580 172.182 174.700 0.103 0.000 1.015 227 T CA -1.037 61.132 62.100 0.114 0.000 0.963 227 T CB 1.774 70.709 68.868 0.112 0.000 0.955 227 T HN 0.303 nan 8.240 nan 0.000 0.449 228 P HA 0.474 nan 4.420 nan 0.000 0.297 228 P C 0.472 177.829 177.300 0.094 0.000 1.307 228 P CA -0.195 62.957 63.100 0.088 0.000 0.773 228 P CB 0.544 32.288 31.700 0.073 0.000 1.265 229 G N -1.772 107.097 108.800 0.114 0.000 2.298 229 G HA2 -0.099 3.863 3.960 0.004 0.000 0.287 229 G HA3 -0.099 3.863 3.960 0.004 0.000 0.287 229 G C -0.481 174.616 174.900 0.329 0.000 1.075 229 G CA -0.140 45.028 45.100 0.113 0.000 0.960 229 G HN 0.466 nan 8.290 nan 0.000 0.502 230 V N 0.372 120.516 119.914 0.382 0.000 2.487 230 V HA 0.728 4.850 4.120 0.004 0.000 0.298 230 V C 0.186 176.357 176.094 0.127 0.000 1.028 230 V CA -0.461 61.998 62.300 0.264 0.000 0.860 230 V CB 1.828 33.745 31.823 0.156 0.000 0.991 230 V HN 0.557 nan 8.190 nan 0.000 0.427 231 Q N 2.330 122.191 119.800 0.101 0.000 2.462 231 Q HA 0.509 4.851 4.340 0.004 0.000 0.285 231 Q C 0.365 176.451 176.000 0.143 0.000 1.035 231 Q CA -0.863 54.961 55.803 0.035 0.000 0.799 231 Q CB 2.910 31.379 28.738 -0.449 0.000 1.452 231 Q HN 0.573 nan 8.270 nan 0.000 0.404 232 L N 0.226 121.520 121.223 0.118 0.000 2.093 232 L HA -0.069 4.273 4.340 0.004 0.000 0.208 232 L C 0.526 177.387 176.870 -0.015 0.000 1.085 232 L CA 1.150 55.965 54.840 -0.042 0.000 0.755 232 L CB -0.074 41.863 42.059 -0.203 0.000 0.904 232 L HN 0.479 nan 8.230 nan 0.000 0.435 233 E N 0.579 120.770 120.200 -0.014 0.000 2.277 233 E HA 0.382 4.734 4.350 0.004 0.000 0.274 233 E C -0.174 176.446 176.600 0.033 0.000 1.022 233 E CA -0.274 56.126 56.400 -0.001 0.000 0.853 233 E CB 1.348 31.041 29.700 -0.011 0.000 1.086 233 E HN 0.085 nan 8.360 nan 0.000 0.397 234 A N 1.320 124.169 122.820 0.047 0.000 2.483 234 A HA 0.509 4.831 4.320 0.004 0.000 0.238 234 A C 0.715 178.360 177.584 0.102 0.000 1.070 234 A CA 0.973 53.057 52.037 0.078 0.000 0.770 234 A CB 0.099 19.132 19.000 0.055 0.000 1.008 234 A HN 0.692 nan 8.150 nan 0.000 0.497 235 G N -0.381 108.516 108.800 0.161 0.000 2.373 235 G HA2 0.612 4.575 3.960 0.004 0.000 0.250 235 G HA3 0.612 4.575 3.960 0.004 0.000 0.250 235 G C -0.249 174.808 174.900 0.262 0.000 1.304 235 G CA 0.157 45.365 45.100 0.180 0.000 0.948 235 G HN 2.216 nan 8.290 nan 0.000 0.474 236 G N -0.970 107.986 108.800 0.260 0.000 2.561 236 G HA2 0.728 4.691 3.960 0.004 0.000 0.310 236 G HA3 0.728 4.691 3.960 0.004 0.000 0.310 236 G C -1.544 173.445 174.900 0.149 0.000 1.292 236 G CA 0.923 46.075 45.100 0.088 0.000 0.811 236 G HN 1.389 nan 8.290 nan 0.000 0.482 237 D N -2.186 118.226 120.400 0.020 0.000 2.689 237 D HA 0.285 4.928 4.640 0.004 0.000 0.255 237 D C 0.154 176.462 176.300 0.014 0.000 1.113 237 D CA -0.862 53.173 54.000 0.058 0.000 1.115 237 D CB 0.529 41.369 40.800 0.067 0.000 1.334 237 D HN 0.310 nan 8.370 nan 0.000 0.621 238 N N -1.507 117.201 118.700 0.014 0.000 2.322 238 N HA 0.231 4.974 4.740 0.004 0.000 0.194 238 N C -0.008 175.496 175.510 -0.011 0.000 1.126 238 N CA 0.091 53.142 53.050 0.003 0.000 0.845 238 N CB 0.446 38.937 38.487 0.007 0.000 0.976 238 N HN 0.150 nan 8.380 nan 0.000 0.475 239 L N -0.524 120.687 121.223 -0.020 0.000 3.193 239 L HA 0.369 4.712 4.340 0.004 0.000 0.305 239 L C 0.751 177.593 176.870 -0.046 0.000 1.299 239 L CA -0.367 54.455 54.840 -0.029 0.000 0.904 239 L CB 0.707 42.750 42.059 -0.026 0.000 1.331 239 L HN 0.163 nan 8.230 nan 0.000 0.588 240 G N -0.064 108.705 108.800 -0.053 0.000 2.176 240 G HA2 -0.336 3.627 3.960 0.004 0.000 0.253 240 G HA3 -0.336 3.627 3.960 0.004 0.000 0.253 240 G C 0.249 175.084 174.900 -0.108 0.000 0.979 240 G CA 0.254 45.313 45.100 -0.068 0.000 0.641 240 G HN 0.420 nan 8.290 nan 0.000 0.530 241 Q N 0.917 120.630 119.800 -0.146 0.000 2.352 241 Q HA 0.614 4.956 4.340 0.004 0.000 0.260 241 Q C 0.199 175.983 176.000 -0.360 0.000 0.976 241 Q CA 0.505 56.145 55.803 -0.272 0.000 0.881 241 Q CB 0.368 28.906 28.738 -0.334 0.000 1.235 241 Q HN 0.573 nan 8.270 nan 0.000 0.419 242 Q N 2.559 122.109 119.800 -0.416 0.000 2.356 242 Q HA 0.402 4.745 4.340 0.004 0.000 0.270 242 Q C -1.360 174.396 176.000 -0.407 0.000 1.058 242 Q CA -0.597 55.013 55.803 -0.321 0.000 0.802 242 Q CB 1.894 30.549 28.738 -0.138 0.000 1.303 242 Q HN 0.641 nan 8.270 nan 0.000 0.444 243 Y N 0.668 120.982 120.300 0.023 0.000 2.387 243 Y HA 0.444 4.997 4.550 0.006 0.000 0.336 243 Y C 0.305 176.227 175.900 0.037 0.000 1.067 243 Y CA -0.738 57.383 58.100 0.034 0.000 1.114 243 Y CB 1.605 40.091 38.460 0.042 0.000 1.208 243 Y HN 0.501 nan 8.280 nan 0.000 0.458 244 N N 0.148 118.989 118.700 0.236 0.000 2.312 244 N HA 0.323 5.066 4.740 0.004 0.000 0.296 244 N C -1.151 174.453 175.510 0.156 0.000 1.193 244 N CA -0.592 52.549 53.050 0.152 0.000 0.773 244 N CB 2.139 40.687 38.487 0.102 0.000 1.435 244 N HN 0.659 nan 8.380 nan 0.000 0.484 245 S N 0.067 115.835 115.700 0.113 0.000 2.617 245 S HA 0.320 4.792 4.470 0.004 0.000 0.269 245 S C -1.844 172.825 174.600 0.115 0.000 1.292 245 S CA -0.850 57.413 58.200 0.105 0.000 1.010 245 S CB 1.689 64.926 63.200 0.063 0.000 0.944 245 S HN 0.274 nan 8.310 nan 0.000 0.536 246 P HA -0.141 nan 4.420 nan 0.000 0.215 246 P C 1.663 179.023 177.300 0.100 0.000 1.153 246 P CA 1.231 64.414 63.100 0.138 0.000 0.853 246 P CB 0.014 31.808 31.700 0.157 0.000 0.788 247 Q N -0.202 119.640 119.800 0.070 0.000 2.084 247 Q HA -0.249 4.094 4.340 0.004 0.000 0.202 247 Q C 2.216 178.244 176.000 0.047 0.000 0.978 247 Q CA 1.653 57.487 55.803 0.051 0.000 0.844 247 Q CB -0.274 28.482 28.738 0.030 0.000 0.898 247 Q HN 0.073 nan 8.270 nan 0.000 0.426 248 E N -0.465 119.765 120.200 0.050 0.000 2.051 248 E HA -0.147 4.206 4.350 0.004 0.000 0.192 248 E C 1.787 178.416 176.600 0.048 0.000 0.991 248 E CA 1.583 58.009 56.400 0.043 0.000 0.799 248 E CB -0.241 29.487 29.700 0.047 0.000 0.748 248 E HN 0.224 nan 8.360 nan 0.000 0.449 249 V N 0.508 120.463 119.914 0.067 0.000 2.407 249 V HA -0.149 3.974 4.120 0.004 0.000 0.245 249 V C 2.183 178.321 176.094 0.073 0.000 1.041 249 V CA 1.286 63.629 62.300 0.071 0.000 1.040 249 V CB -0.280 31.600 31.823 0.095 0.000 0.671 249 V HN 0.334 nan 8.190 nan 0.000 0.455 250 I N 0.497 121.121 120.570 0.089 0.000 2.339 250 I HA 0.022 4.194 4.170 0.004 0.000 0.245 250 I C 2.554 178.710 176.117 0.066 0.000 1.096 250 I CA 1.817 63.179 61.300 0.104 0.000 1.408 250 I CB -1.841 36.244 38.000 0.142 0.000 1.092 250 I HN 0.339 nan 8.210 nan 0.000 0.423 251 G N 0.981 109.808 108.800 0.045 0.000 2.394 251 G HA2 -0.167 3.796 3.960 0.004 0.000 0.214 251 G HA3 -0.167 3.796 3.960 0.004 0.000 0.214 251 G C 1.808 176.710 174.900 0.002 0.000 1.176 251 G CA 0.349 45.457 45.100 0.013 0.000 0.786 251 G HN 0.313 nan 8.290 nan 0.000 0.533 252 K N -0.408 119.996 120.400 0.008 0.000 2.276 252 K HA 0.182 4.505 4.320 0.004 0.000 0.198 252 K C 2.423 179.020 176.600 -0.005 0.000 1.052 252 K CA 0.002 56.289 56.287 -0.001 0.000 0.984 252 K CB 0.250 32.752 32.500 0.003 0.000 0.836 252 K HN 0.054 nan 8.250 nan 0.000 0.490 253 R N -0.017 120.484 120.500 0.002 0.000 2.300 253 R HA 0.068 4.411 4.340 0.004 0.000 0.199 253 R C 0.690 176.970 176.300 -0.032 0.000 0.920 253 R CA 0.562 56.655 56.100 -0.012 0.000 1.046 253 R CB 0.579 30.880 30.300 0.001 0.000 0.984 253 R HN 0.341 nan 8.270 nan 0.000 0.493 254 G N 1.057 109.850 108.800 -0.013 0.000 2.153 254 G HA2 -0.293 3.669 3.960 0.004 0.000 0.252 254 G HA3 -0.293 3.669 3.960 0.004 0.000 0.252 254 G C 0.130 175.024 174.900 -0.010 0.000 0.994 254 G CA 0.398 45.487 45.100 -0.018 0.000 0.698 254 G HN 0.312 nan 8.290 nan 0.000 0.521 255 S N -0.419 115.300 115.700 0.032 0.000 2.617 255 S HA 0.406 4.878 4.470 0.004 0.000 0.259 255 S C 1.074 175.794 174.600 0.199 0.000 1.301 255 S CA 0.138 58.401 58.200 0.104 0.000 0.984 255 S CB 0.807 64.077 63.200 0.116 0.000 0.954 255 S HN 0.293 nan 8.310 nan 0.000 0.572 256 D N -0.172 120.382 120.400 0.256 0.000 2.431 256 D HA 0.299 4.942 4.640 0.004 0.000 0.235 256 D C 0.115 176.522 176.300 0.180 0.000 0.980 256 D CA 0.765 54.942 54.000 0.294 0.000 0.912 256 D CB 0.371 41.336 40.800 0.274 0.000 1.056 256 D HN 0.292 nan 8.370 nan 0.000 0.494 257 I N 1.740 122.380 120.570 0.116 0.000 2.582 257 I HA 0.269 4.441 4.170 0.004 0.000 0.292 257 I C -0.442 175.734 176.117 0.099 0.000 1.066 257 I CA -1.046 60.294 61.300 0.067 0.000 1.053 257 I CB 2.834 40.834 38.000 0.001 0.000 1.241 257 I HN -0.167 nan 8.210 nan 0.000 0.421 258 I N 4.141 124.773 120.570 0.103 0.000 2.396 258 I HA 0.552 4.725 4.170 0.004 0.000 0.292 258 I C -0.748 175.404 176.117 0.058 0.000 0.999 258 I CA -0.380 60.979 61.300 0.098 0.000 1.310 258 I CB 1.194 39.270 38.000 0.128 0.000 1.404 258 I HN 0.376 nan 8.210 nan 0.000 0.496 259 I N 6.494 127.095 120.570 0.052 0.000 2.339 259 I HA 0.425 4.598 4.170 0.004 0.000 0.290 259 I C -0.681 175.416 176.117 -0.033 0.000 0.994 259 I CA -0.774 60.538 61.300 0.019 0.000 1.191 259 I CB 1.780 39.813 38.000 0.056 0.000 1.343 259 I HN 0.391 nan 8.210 nan 0.000 0.458 260 V N 5.818 125.661 119.914 -0.119 0.000 2.525 260 V HA 0.511 4.633 4.120 0.004 0.000 0.299 260 V C 0.544 176.515 176.094 -0.204 0.000 1.034 260 V CA -0.328 61.830 62.300 -0.236 0.000 0.863 260 V CB 1.382 32.871 31.823 -0.556 0.000 0.999 260 V HN 0.946 nan 8.190 nan 0.000 0.423 261 G N 3.316 112.035 108.800 -0.136 0.000 2.543 261 G HA2 0.103 4.065 3.960 0.004 0.000 0.221 261 G HA3 0.103 4.065 3.960 0.004 0.000 0.221 261 G C 1.083 175.916 174.900 -0.110 0.000 1.902 261 G CA -0.126 44.918 45.100 -0.095 0.000 0.838 261 G HN 0.548 nan 8.290 nan 0.000 0.650 262 R N 0.365 120.828 120.500 -0.062 0.000 2.127 262 R HA -0.047 4.296 4.340 0.004 0.000 0.238 262 R C 2.642 178.881 176.300 -0.102 0.000 1.134 262 R CA 1.061 57.126 56.100 -0.058 0.000 0.975 262 R CB -0.507 29.789 30.300 -0.006 0.000 0.865 262 R HN 0.402 nan 8.270 nan 0.000 0.447 263 G N 0.636 109.324 108.800 -0.188 0.000 2.485 263 G HA2 -0.233 3.730 3.960 0.004 0.000 0.221 263 G HA3 -0.233 3.730 3.960 0.004 0.000 0.221 263 G C 1.331 176.204 174.900 -0.045 0.000 1.115 263 G CA 0.818 45.834 45.100 -0.141 0.000 0.751 263 G HN 0.227 nan 8.290 nan 0.000 0.567 264 I N 0.582 121.054 120.570 -0.163 0.000 2.685 264 I HA 0.122 4.294 4.170 0.004 0.000 0.251 264 I C 2.548 178.638 176.117 -0.046 0.000 1.102 264 I CA 0.294 61.552 61.300 -0.070 0.000 1.442 264 I CB -0.090 37.832 38.000 -0.130 0.000 1.194 264 I HN 0.202 nan 8.210 nan 0.000 0.448 265 I N -1.770 118.761 120.570 -0.065 0.000 2.614 265 I HA -0.106 4.066 4.170 0.004 0.000 0.258 265 I C 1.948 178.049 176.117 -0.027 0.000 1.189 265 I CA 1.239 62.512 61.300 -0.045 0.000 1.462 265 I CB -0.419 37.553 38.000 -0.047 0.000 1.092 265 I HN 0.006 nan 8.210 nan 0.000 0.442 266 S N 1.222 116.908 115.700 -0.023 0.000 2.527 266 S HA 0.351 4.823 4.470 0.004 0.000 0.222 266 S C 1.264 175.861 174.600 -0.005 0.000 0.985 266 S CA 0.321 58.514 58.200 -0.012 0.000 0.921 266 S CB -0.249 62.944 63.200 -0.012 0.000 0.772 266 S HN 0.623 nan 8.310 nan 0.000 0.529 267 A N 1.107 123.927 122.820 0.000 0.000 2.425 267 A HA 0.683 5.005 4.320 0.004 0.000 0.242 267 A C 1.537 179.121 177.584 0.001 0.000 1.077 267 A CA 0.232 52.273 52.037 0.007 0.000 0.781 267 A CB -0.009 19.004 19.000 0.022 0.000 1.020 267 A HN 0.319 nan 8.150 nan 0.000 0.494 268 A N 0.657 123.477 122.820 0.001 0.000 1.858 268 A HA -0.022 4.301 4.320 0.004 0.000 0.216 268 A C 1.035 178.618 177.584 -0.002 0.000 1.190 268 A CA 1.871 53.907 52.037 -0.001 0.000 0.617 268 A CB -0.326 18.673 19.000 -0.001 0.000 0.827 268 A HN 0.801 nan 8.150 nan 0.000 0.443 269 D N -1.290 119.110 120.400 -0.000 0.000 2.467 269 D HA 0.407 5.049 4.640 0.004 0.000 0.220 269 D C 0.840 177.141 176.300 0.001 0.000 1.103 269 D CA -0.392 53.607 54.000 -0.002 0.000 0.886 269 D CB 0.737 41.536 40.800 -0.001 0.000 1.025 269 D HN 0.040 nan 8.370 nan 0.000 0.514 270 R N 2.161 122.657 120.500 -0.006 0.000 2.148 270 R HA -0.012 4.330 4.340 0.004 0.000 0.227 270 R C 1.696 177.990 176.300 -0.009 0.000 1.103 270 R CA 0.416 56.511 56.100 -0.009 0.000 0.983 270 R CB -0.204 30.081 30.300 -0.025 0.000 0.874 270 R HN 0.389 nan 8.270 nan 0.000 0.451 271 L N 0.706 121.921 121.223 -0.014 0.000 2.044 271 L HA -0.081 4.261 4.340 0.004 0.000 0.205 271 L C 1.959 178.828 176.870 -0.001 0.000 1.075 271 L CA 1.921 56.750 54.840 -0.017 0.000 0.747 271 L CB -0.708 41.337 42.059 -0.023 0.000 0.903 271 L HN 0.059 nan 8.230 nan 0.000 0.435 272 E N 0.048 120.250 120.200 0.003 0.000 2.085 272 E HA -0.173 4.179 4.350 0.004 0.000 0.194 272 E C 2.093 178.708 176.600 0.025 0.000 0.994 272 E CA 1.631 58.036 56.400 0.008 0.000 0.801 272 E CB -0.408 29.293 29.700 0.003 0.000 0.743 272 E HN 0.529 nan 8.360 nan 0.000 0.453 273 A N 0.752 123.599 122.820 0.045 0.000 1.902 273 A HA -0.028 4.295 4.320 0.004 0.000 0.217 273 A C 2.463 180.162 177.584 0.193 0.000 1.181 273 A CA 2.171 54.274 52.037 0.110 0.000 0.623 273 A CB -1.050 18.025 19.000 0.125 0.000 0.818 273 A HN 0.375 nan 8.150 nan 0.000 0.443 274 A N -0.497 122.390 122.820 0.112 0.000 1.908 274 A HA -0.176 4.146 4.320 0.004 0.000 0.218 274 A C 1.960 179.605 177.584 0.102 0.000 1.181 274 A CA 1.764 53.861 52.037 0.100 0.000 0.627 274 A CB -0.437 18.565 19.000 0.004 0.000 0.818 274 A HN 0.466 nan 8.150 nan 0.000 0.445 275 E N -0.251 119.982 120.200 0.054 0.000 2.110 275 E HA -0.171 4.182 4.350 0.004 0.000 0.193 275 E C 2.105 178.728 176.600 0.038 0.000 0.988 275 E CA 1.407 57.828 56.400 0.035 0.000 0.804 275 E CB -0.409 29.298 29.700 0.011 0.000 0.745 275 E HN 0.771 nan 8.360 nan 0.000 0.458 276 M N -0.699 118.910 119.600 0.015 0.000 2.117 276 M HA -0.167 4.315 4.480 0.004 0.000 0.262 276 M C 2.139 178.380 176.300 -0.099 0.000 1.065 276 M CA 1.480 56.739 55.300 -0.070 0.000 1.114 276 M CB -0.593 31.915 32.600 -0.154 0.000 1.361 276 M HN 0.082 nan 8.290 nan 0.000 0.408 277 Y N 0.025 120.336 120.300 0.018 0.000 2.242 277 Y HA -0.151 4.401 4.550 0.004 0.000 0.291 277 Y C 2.751 178.690 175.900 0.065 0.000 1.137 277 Y CA 1.433 59.553 58.100 0.032 0.000 1.181 277 Y CB -0.358 38.109 38.460 0.012 0.000 0.989 277 Y HN 0.172 nan 8.280 nan 0.000 0.527 278 R N 0.922 121.539 120.500 0.194 0.000 2.073 278 R HA -0.174 4.168 4.340 0.004 0.000 0.234 278 R C 1.929 178.350 176.300 0.203 0.000 1.134 278 R CA 1.735 57.935 56.100 0.167 0.000 0.952 278 R CB -0.105 30.245 30.300 0.084 0.000 0.850 278 R HN 0.264 nan 8.270 nan 0.000 0.433 279 K N -0.078 120.408 120.400 0.143 0.000 2.097 279 K HA -0.061 4.262 4.320 0.004 0.000 0.205 279 K C 2.119 178.824 176.600 0.175 0.000 1.050 279 K CA 1.271 57.656 56.287 0.164 0.000 0.938 279 K CB -0.125 32.429 32.500 0.090 0.000 0.718 279 K HN 0.211 nan 8.250 nan 0.000 0.442 280 A N 1.621 124.506 122.820 0.109 0.000 1.865 280 A HA -0.155 4.167 4.320 0.004 0.000 0.217 280 A C 2.391 180.068 177.584 0.155 0.000 1.191 280 A CA 2.034 54.124 52.037 0.088 0.000 0.623 280 A CB -0.800 18.206 19.000 0.011 0.000 0.826 280 A HN 0.337 nan 8.150 nan 0.000 0.444 281 A N -1.867 121.081 122.820 0.213 0.000 1.929 281 A HA -0.118 4.205 4.320 0.004 0.000 0.216 281 A C 2.107 179.877 177.584 0.310 0.000 1.176 281 A CA 1.204 53.387 52.037 0.243 0.000 0.628 281 A CB -0.750 18.403 19.000 0.256 0.000 0.816 281 A HN 0.846 nan 8.150 nan 0.000 0.444 282 W N 0.959 122.369 121.300 0.182 0.000 2.407 282 W HA -0.102 4.561 4.660 0.004 0.000 0.305 282 W C 1.613 178.282 176.519 0.249 0.000 1.196 282 W CA 1.672 59.168 57.345 0.251 0.000 1.311 282 W CB -0.030 29.545 29.460 0.192 0.000 1.135 282 W HN 0.379 nan 8.180 nan 0.000 0.514 283 E N 0.558 120.894 120.200 0.227 0.000 2.150 283 E HA -0.153 4.199 4.350 0.004 0.000 0.193 283 E C 2.246 178.837 176.600 -0.016 0.000 0.985 283 E CA 1.331 57.773 56.400 0.070 0.000 0.814 283 E CB -0.797 28.967 29.700 0.107 0.000 0.752 283 E HN 0.295 nan 8.360 nan 0.000 0.466 284 A N 0.909 123.752 122.820 0.038 0.000 1.933 284 A HA -0.211 4.111 4.320 0.004 0.000 0.218 284 A C 2.132 179.697 177.584 -0.031 0.000 1.175 284 A CA 1.505 53.550 52.037 0.014 0.000 0.628 284 A CB -0.771 18.267 19.000 0.063 0.000 0.814 284 A HN 0.385 nan 8.150 nan 0.000 0.444 285 Y N 0.618 120.814 120.300 -0.173 0.000 2.133 285 Y HA -0.141 4.411 4.550 0.003 0.000 0.287 285 Y C 1.853 177.515 175.900 -0.396 0.000 1.134 285 Y CA 1.744 59.666 58.100 -0.296 0.000 1.133 285 Y CB -0.522 37.705 38.460 -0.389 0.000 0.987 285 Y HN 0.182 nan 8.280 nan 0.000 0.502 286 L N -0.316 120.429 121.223 -0.796 0.000 2.042 286 L HA -0.254 4.089 4.340 0.004 0.000 0.210 286 L C 2.408 179.012 176.870 -0.443 0.000 1.076 286 L CA 1.775 56.172 54.840 -0.738 0.000 0.749 286 L CB -0.767 41.032 42.059 -0.432 0.000 0.893 286 L HN 0.199 nan 8.230 nan 0.000 0.432 287 S N -1.069 114.462 115.700 -0.282 0.000 2.515 287 S HA -0.084 4.389 4.470 0.004 0.000 0.231 287 S C 1.973 176.467 174.600 -0.177 0.000 0.987 287 S CA 0.632 58.724 58.200 -0.180 0.000 0.936 287 S CB -0.129 63.008 63.200 -0.105 0.000 0.766 287 S HN 0.320 nan 8.310 nan 0.000 0.528 288 R N 0.622 120.985 120.500 -0.228 0.000 2.210 288 R HA 0.215 4.557 4.340 0.004 0.000 0.203 288 R C 1.724 177.884 176.300 -0.233 0.000 1.010 288 R CA 0.400 56.386 56.100 -0.189 0.000 1.008 288 R CB -0.075 30.135 30.300 -0.150 0.000 0.923 288 R HN 0.354 nan 8.270 nan 0.000 0.469 289 L N 0.220 121.227 121.223 -0.361 0.000 2.156 289 L HA 0.077 4.420 4.340 0.004 0.000 0.208 289 L C 1.503 178.247 176.870 -0.211 0.000 1.095 289 L CA 0.454 55.096 54.840 -0.330 0.000 0.770 289 L CB -1.004 40.769 42.059 -0.477 0.000 0.914 289 L HN 0.278 nan 8.230 nan 0.000 0.439 290 G N 0.000 108.685 108.800 -0.192 0.000 5.446 290 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 290 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 290 G CA 0.000 45.023 45.100 -0.129 0.000 0.502 290 G HN 0.000 nan 8.290 nan 0.000 0.925