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 2chu_1_A DATA FIRST_RESID 24 DATA SEQUENCE LPISMSDEGD SFLVKDSLGE NKIPKNPSKV VILDLGILDT FDALKLNDKV DATA SEQUENCE VGVPAKNLPK YLQQFKNKPS VGGVQQVDFE AINALKPDLI IISGRQSKFY DATA SEQUENCE DKLKEIAPTL FVGLDNANFL SSFENNVLSV AKLYGLEKEA LEKISDIKNE DATA SEQUENCE IEKAKSIVDE DKKALIILTN SNKISAFGPQ SRFGIIHDVL GINAVDENIK DATA SEQUENCE XXXXGKSINS EFILEKNPDY IFVVDRNVIL GNKERAQGIL DNALVAKTKA DATA SEQUENCE AQNKKIIYLD PEYWYLASGN GLESLKTMIL EIKNAVK 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 24 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 176.895 176.870 0.042 0.000 1.165 24 L CA 0.000 54.859 54.840 0.032 0.000 0.813 24 L CB 0.000 42.083 42.059 0.039 0.000 0.961 25 P HA 0.145 nan 4.420 nan 0.000 0.270 25 P C -0.756 176.551 177.300 0.011 0.000 1.227 25 P CA 0.454 63.561 63.100 0.012 0.000 0.788 25 P CB 0.542 32.244 31.700 0.003 0.000 0.926 26 I N 1.008 121.576 120.570 -0.004 0.000 2.315 26 I HA 0.197 4.391 4.170 0.040 0.000 0.291 26 I C 0.417 176.525 176.117 -0.014 0.000 1.006 26 I CA -0.181 61.115 61.300 -0.007 0.000 1.265 26 I CB 0.918 38.901 38.000 -0.028 0.000 1.387 26 I HN 0.348 nan 8.210 nan 0.000 0.475 27 S N 7.058 122.757 115.700 -0.001 0.000 2.513 27 S HA 0.835 5.330 4.470 0.040 0.000 0.299 27 S C -0.738 173.871 174.600 0.015 0.000 1.087 27 S CA -0.928 57.275 58.200 0.004 0.000 1.012 27 S CB 2.171 65.379 63.200 0.014 0.000 1.044 27 S HN 0.550 nan 8.310 nan 0.000 0.485 28 M N 2.205 121.821 119.600 0.026 0.000 2.327 28 M HA 0.449 4.953 4.480 0.040 0.000 0.298 28 M C -1.074 175.314 176.300 0.146 0.000 1.065 28 M CA -0.459 54.889 55.300 0.081 0.000 0.916 28 M CB 2.709 35.305 32.600 -0.005 0.000 1.630 28 M HN 0.628 nan 8.290 nan 0.000 0.442 29 S N 1.239 117.042 115.700 0.171 0.000 2.498 29 S HA 0.219 4.713 4.470 0.040 0.000 0.317 29 S C -0.872 173.796 174.600 0.115 0.000 1.090 29 S CA -0.717 57.560 58.200 0.128 0.000 1.089 29 S CB 1.049 64.287 63.200 0.063 0.000 0.997 29 S HN 0.631 nan 8.310 nan 0.000 0.470 30 D N 3.671 124.099 120.400 0.047 0.000 2.346 30 D HA 0.241 4.905 4.640 0.040 0.000 0.267 30 D C 1.112 177.309 176.300 -0.172 0.000 1.320 30 D CA 0.306 54.168 54.000 -0.231 0.000 0.951 30 D CB 0.487 41.145 40.800 -0.236 0.000 1.079 30 D HN 0.734 nan 8.370 nan 0.000 0.509 31 E N 2.543 122.633 120.200 -0.183 0.000 2.223 31 E HA 0.146 4.520 4.350 0.040 0.000 0.267 31 E C 1.266 177.763 176.600 -0.171 0.000 0.857 31 E CA 0.983 57.304 56.400 -0.132 0.000 1.467 31 E CB -0.694 28.947 29.700 -0.098 0.000 0.965 31 E HN 0.568 nan 8.360 nan 0.000 0.591 32 G N -0.510 108.182 108.800 -0.181 0.000 2.675 32 G HA2 0.061 4.045 3.960 0.040 0.000 0.202 32 G HA3 0.061 4.045 3.960 0.040 0.000 0.202 32 G C 0.939 175.729 174.900 -0.184 0.000 1.252 32 G CA 1.125 46.122 45.100 -0.171 0.000 0.627 32 G HN 0.480 nan 8.290 nan 0.000 0.921 33 D N 1.254 121.573 120.400 -0.136 0.000 2.378 33 D HA 0.120 4.784 4.640 0.040 0.000 0.227 33 D C 0.914 177.134 176.300 -0.133 0.000 1.012 33 D CA 1.029 54.962 54.000 -0.111 0.000 0.905 33 D CB 0.032 40.793 40.800 -0.066 0.000 0.895 33 D HN 0.516 nan 8.370 nan 0.000 0.532 34 S N -1.708 113.853 115.700 -0.232 0.000 2.611 34 S HA 0.548 5.042 4.470 0.040 0.000 0.270 34 S C -1.492 172.896 174.600 -0.353 0.000 1.131 34 S CA -1.152 56.941 58.200 -0.178 0.000 0.826 34 S CB 0.261 63.420 63.200 -0.068 0.000 1.095 34 S HN -0.039 nan 8.310 nan 0.000 0.461 35 F N 0.569 120.496 119.950 -0.037 0.000 2.507 35 F HA 0.737 5.291 4.527 0.045 0.000 0.327 35 F C -0.236 175.554 175.800 -0.016 0.000 1.068 35 F CA -0.957 57.026 58.000 -0.028 0.000 0.965 35 F CB 1.804 40.782 39.000 -0.035 0.000 1.192 35 F HN 0.629 nan 8.300 nan 0.000 0.476 36 L N 3.493 124.826 121.223 0.184 0.000 2.277 36 L HA 0.680 5.045 4.340 0.040 0.000 0.284 36 L C -1.350 175.589 176.870 0.115 0.000 1.028 36 L CA -0.309 54.598 54.840 0.111 0.000 0.835 36 L CB 0.750 42.847 42.059 0.064 0.000 1.215 36 L HN 0.360 nan 8.230 nan 0.000 0.425 37 V N 5.081 125.052 119.914 0.095 0.000 2.448 37 V HA 0.489 4.633 4.120 0.040 0.000 0.295 37 V C -0.258 175.872 176.094 0.061 0.000 1.025 37 V CA -0.760 61.581 62.300 0.069 0.000 0.859 37 V CB 1.559 33.411 31.823 0.048 0.000 0.988 37 V HN 0.645 nan 8.190 nan 0.000 0.431 38 K N 3.818 124.246 120.400 0.047 0.000 2.206 38 K HA 0.651 4.995 4.320 0.040 0.000 0.264 38 K C -0.932 175.692 176.600 0.039 0.000 0.967 38 K CA -0.711 55.601 56.287 0.041 0.000 0.844 38 K CB 1.768 34.286 32.500 0.029 0.000 1.099 38 K HN 0.891 nan 8.250 nan 0.000 0.441 39 D N -0.249 120.179 120.400 0.045 0.000 2.758 39 D HA 0.174 4.838 4.640 0.040 0.000 0.262 39 D C 0.557 176.862 176.300 0.007 0.000 1.113 39 D CA -0.814 53.223 54.000 0.061 0.000 1.114 39 D CB 0.188 41.070 40.800 0.137 0.000 1.363 39 D HN 0.185 nan 8.370 nan 0.000 0.617 40 S N -0.860 114.847 115.700 0.011 0.000 2.383 40 S HA -0.121 4.373 4.470 0.040 0.000 0.229 40 S C 1.802 176.235 174.600 -0.278 0.000 1.030 40 S CA 1.000 59.123 58.200 -0.128 0.000 1.002 40 S CB -0.531 62.560 63.200 -0.182 0.000 0.829 40 S HN 0.453 nan 8.310 nan 0.000 0.467 41 L N 0.427 121.416 121.223 -0.391 0.000 2.416 41 L HA 0.355 4.719 4.340 0.040 0.000 0.216 41 L C 1.292 177.899 176.870 -0.438 0.000 1.098 41 L CA 0.309 54.768 54.840 -0.635 0.000 0.840 41 L CB -0.273 41.068 42.059 -1.197 0.000 0.981 41 L HN 0.527 nan 8.230 nan 0.000 0.462 42 G N -0.646 108.059 108.800 -0.158 0.000 2.345 42 G HA2 0.378 4.362 3.960 0.040 0.000 0.285 42 G HA3 0.378 4.362 3.960 0.040 0.000 0.285 42 G C -1.783 173.166 174.900 0.081 0.000 1.297 42 G CA -0.130 44.980 45.100 0.017 0.000 0.875 42 G HN -0.040 nan 8.290 nan 0.000 0.506 43 E N -0.363 119.900 120.200 0.106 0.000 2.222 43 E HA 0.765 5.140 4.350 0.040 0.000 0.267 43 E C -0.645 176.013 176.600 0.098 0.000 0.884 43 E CA -0.959 55.493 56.400 0.087 0.000 0.764 43 E CB 1.625 31.360 29.700 0.059 0.000 1.169 43 E HN 0.703 nan 8.360 nan 0.000 0.413 44 N N 0.007 118.760 118.700 0.088 0.000 2.242 44 N HA 0.616 5.380 4.740 0.040 0.000 0.292 44 N C -0.823 174.726 175.510 0.065 0.000 1.125 44 N CA -0.631 52.464 53.050 0.074 0.000 0.783 44 N CB 2.011 40.545 38.487 0.080 0.000 1.558 44 N HN 0.611 nan 8.380 nan 0.000 0.472 45 K N 1.605 122.035 120.400 0.049 0.000 2.219 45 K HA 0.399 4.743 4.320 0.040 0.000 0.280 45 K C -0.088 176.540 176.600 0.047 0.000 1.104 45 K CA -0.157 56.157 56.287 0.045 0.000 0.925 45 K CB -0.858 31.658 32.500 0.026 0.000 1.261 45 K HN 0.497 nan 8.250 nan 0.000 0.445 46 I N 4.967 125.578 120.570 0.069 0.000 2.336 46 I HA 0.316 4.510 4.170 0.040 0.000 0.292 46 I C -1.951 174.216 176.117 0.083 0.000 0.991 46 I CA -2.398 58.941 61.300 0.066 0.000 1.227 46 I CB 2.174 40.213 38.000 0.065 0.000 1.366 46 I HN 0.488 nan 8.210 nan 0.000 0.466 47 P HA 0.126 nan 4.420 nan 0.000 0.274 47 P C -0.903 176.426 177.300 0.048 0.000 1.237 47 P CA -0.552 62.567 63.100 0.030 0.000 0.793 47 P CB 0.683 32.386 31.700 0.004 0.000 0.977 48 K N 1.304 121.730 120.400 0.043 0.000 2.382 48 K HA 0.029 4.373 4.320 0.040 0.000 0.275 48 K C 0.258 176.819 176.600 -0.066 0.000 1.009 48 K CA 0.262 56.582 56.287 0.054 0.000 0.970 48 K CB -0.598 31.918 32.500 0.027 0.000 0.934 48 K HN 0.429 nan 8.250 nan 0.000 0.479 49 N N 1.323 119.889 118.700 -0.223 0.000 2.667 49 N HA -0.135 4.629 4.740 0.040 0.000 0.263 49 N C -2.751 172.711 175.510 -0.080 0.000 1.038 49 N CA -0.136 52.783 53.050 -0.218 0.000 0.749 49 N CB -0.943 37.569 38.487 0.042 0.000 0.892 49 N HN 0.374 nan 8.380 nan 0.000 0.546 50 P HA 0.050 nan 4.420 nan 0.000 0.267 50 P C 0.209 177.638 177.300 0.214 0.000 1.205 50 P CA 0.008 63.130 63.100 0.037 0.000 0.765 50 P CB 0.978 32.697 31.700 0.031 0.000 0.828 51 S N 1.562 117.355 115.700 0.155 0.000 2.512 51 S HA 0.141 4.635 4.470 0.040 0.000 0.216 51 S C 0.334 175.011 174.600 0.128 0.000 1.006 51 S CA -0.009 58.289 58.200 0.163 0.000 0.915 51 S CB -0.039 63.227 63.200 0.111 0.000 0.824 51 S HN 0.350 nan 8.310 nan 0.000 0.497 52 K N 2.157 122.617 120.400 0.100 0.000 2.530 52 K HA 0.543 4.888 4.320 0.040 0.000 0.230 52 K C -1.577 175.053 176.600 0.051 0.000 1.002 52 K CA -0.293 56.032 56.287 0.063 0.000 1.014 52 K CB 1.973 34.495 32.500 0.036 0.000 1.286 52 K HN 0.005 nan 8.250 nan 0.000 0.480 53 V N 3.063 123.003 119.914 0.042 0.000 2.370 53 V HA 0.265 4.409 4.120 0.040 0.000 0.283 53 V C 0.039 176.061 176.094 -0.120 0.000 1.023 53 V CA -1.039 61.250 62.300 -0.019 0.000 0.857 53 V CB 1.655 33.483 31.823 0.009 0.000 0.985 53 V HN 0.356 nan 8.190 nan 0.000 0.443 54 V N 6.827 126.671 119.914 -0.116 0.000 2.406 54 V HA 0.451 4.595 4.120 0.040 0.000 0.272 54 V C -0.030 175.942 176.094 -0.204 0.000 1.043 54 V CA -0.104 62.104 62.300 -0.154 0.000 0.915 54 V CB 1.208 32.964 31.823 -0.113 0.000 0.988 54 V HN 0.665 nan 8.190 nan 0.000 0.466 55 I N 5.730 126.136 120.570 -0.274 0.000 2.436 55 I HA 0.370 4.564 4.170 0.040 0.000 0.289 55 I C 0.262 176.230 176.117 -0.250 0.000 1.010 55 I CA -0.290 60.825 61.300 -0.307 0.000 1.098 55 I CB 2.155 39.861 38.000 -0.489 0.000 1.266 55 I HN 0.495 nan 8.210 nan 0.000 0.434 56 L N 3.335 124.446 121.223 -0.187 0.000 2.749 56 L HA 0.244 4.608 4.340 0.040 0.000 0.242 56 L C 0.672 177.465 176.870 -0.128 0.000 1.103 56 L CA 0.205 54.957 54.840 -0.147 0.000 0.906 56 L CB 0.373 42.371 42.059 -0.103 0.000 1.228 56 L HN 0.592 nan 8.230 nan 0.000 0.517 57 D N 0.854 121.172 120.400 -0.136 0.000 2.295 57 D HA 0.123 4.787 4.640 0.040 0.000 0.248 57 D C 0.969 177.185 176.300 -0.140 0.000 1.154 57 D CA -0.130 53.796 54.000 -0.123 0.000 0.857 57 D CB 1.793 42.520 40.800 -0.122 0.000 1.117 57 D HN 0.106 nan 8.370 nan 0.000 0.468 58 L N 3.399 124.554 121.223 -0.112 0.000 2.156 58 L HA -0.001 4.364 4.340 0.040 0.000 0.208 58 L C 2.495 179.335 176.870 -0.050 0.000 1.095 58 L CA 0.904 55.674 54.840 -0.118 0.000 0.770 58 L CB -0.207 41.799 42.059 -0.088 0.000 0.914 58 L HN 0.534 nan 8.230 nan 0.000 0.439 59 G N 0.540 109.343 108.800 0.006 0.000 2.418 59 G HA2 -0.196 3.788 3.960 0.040 0.000 0.217 59 G HA3 -0.196 3.788 3.960 0.040 0.000 0.217 59 G C 1.488 176.421 174.900 0.056 0.000 1.158 59 G CA 0.338 45.483 45.100 0.075 0.000 0.771 59 G HN 0.176 nan 8.290 nan 0.000 0.545 60 I N 0.461 121.028 120.570 -0.005 0.000 2.614 60 I HA -0.023 4.171 4.170 0.040 0.000 0.258 60 I C 2.486 178.627 176.117 0.040 0.000 1.189 60 I CA 0.595 61.908 61.300 0.022 0.000 1.462 60 I CB -0.717 37.269 38.000 -0.024 0.000 1.092 60 I HN 0.142 nan 8.210 nan 0.000 0.442 61 L N 1.963 123.120 121.223 -0.110 0.000 2.156 61 L HA -0.182 4.182 4.340 0.040 0.000 0.208 61 L C 1.928 178.795 176.870 -0.006 0.000 1.095 61 L CA 1.955 56.657 54.840 -0.230 0.000 0.770 61 L CB -0.710 41.069 42.059 -0.467 0.000 0.914 61 L HN 0.358 nan 8.230 nan 0.000 0.439 62 D N -3.004 117.443 120.400 0.079 0.000 2.312 62 D HA -0.147 4.518 4.640 0.040 0.000 0.211 62 D C 1.630 178.049 176.300 0.199 0.000 0.964 62 D CA 1.277 55.395 54.000 0.197 0.000 0.877 62 D CB -0.244 40.731 40.800 0.292 0.000 0.924 62 D HN 0.214 nan 8.370 nan 0.000 0.515 63 T N -0.941 113.718 114.554 0.175 0.000 2.978 63 T HA 0.057 4.431 4.350 0.040 0.000 0.262 63 T C 1.087 175.850 174.700 0.105 0.000 1.063 63 T CA 0.304 62.479 62.100 0.125 0.000 1.140 63 T CB -0.333 68.579 68.868 0.074 0.000 0.886 63 T HN 0.069 nan 8.240 nan 0.000 0.470 64 F N 1.964 121.901 119.950 -0.021 0.000 2.126 64 F HA -0.093 4.454 4.527 0.034 0.000 0.299 64 F C 2.190 178.021 175.800 0.052 0.000 1.096 64 F CA 1.318 59.303 58.000 -0.025 0.000 1.255 64 F CB -0.515 38.455 39.000 -0.050 0.000 0.997 64 F HN 0.208 nan 8.300 nan 0.000 0.479 65 D N -0.452 120.137 120.400 0.316 0.000 2.097 65 D HA -0.131 4.533 4.640 0.040 0.000 0.197 65 D C 2.248 178.604 176.300 0.093 0.000 0.984 65 D CA 1.245 55.377 54.000 0.221 0.000 0.826 65 D CB -0.202 40.755 40.800 0.262 0.000 0.973 65 D HN 0.132 nan 8.370 nan 0.000 0.460 66 A N 0.133 123.006 122.820 0.089 0.000 1.917 66 A HA -0.115 4.229 4.320 0.040 0.000 0.219 66 A C 2.144 179.726 177.584 -0.004 0.000 1.182 66 A CA 1.153 53.218 52.037 0.046 0.000 0.633 66 A CB -0.764 18.271 19.000 0.059 0.000 0.819 66 A HN 0.409 nan 8.150 nan 0.000 0.448 67 L N -2.328 118.865 121.223 -0.050 0.000 2.611 67 L HA 0.147 4.511 4.340 0.040 0.000 0.229 67 L C 0.370 177.168 176.870 -0.120 0.000 1.137 67 L CA 0.195 54.970 54.840 -0.108 0.000 0.901 67 L CB -0.035 41.904 42.059 -0.200 0.000 1.098 67 L HN 0.344 nan 8.230 nan 0.000 0.456 68 K N 0.049 120.407 120.400 -0.071 0.000 3.218 68 K HA -0.153 4.191 4.320 0.040 0.000 0.276 68 K C 0.114 176.667 176.600 -0.079 0.000 1.173 68 K CA 0.289 56.542 56.287 -0.056 0.000 0.812 68 K CB -1.585 30.885 32.500 -0.051 0.000 1.275 68 K HN 0.243 nan 8.250 nan 0.000 0.504 69 L N -0.385 120.784 121.223 -0.090 0.000 3.017 69 L HA 0.166 4.530 4.340 0.040 0.000 0.255 69 L C 1.402 178.346 176.870 0.123 0.000 1.247 69 L CA -0.589 54.178 54.840 -0.122 0.000 1.038 69 L CB 0.063 41.832 42.059 -0.485 0.000 1.380 69 L HN 0.205 nan 8.230 nan 0.000 0.548 70 N N 1.646 120.438 118.700 0.152 0.000 2.094 70 N HA -0.220 4.545 4.740 0.040 0.000 0.191 70 N C 1.359 176.985 175.510 0.193 0.000 1.023 70 N CA 2.058 55.257 53.050 0.247 0.000 0.857 70 N CB -0.039 38.478 38.487 0.050 0.000 1.013 70 N HN 0.568 nan 8.380 nan 0.000 0.426 71 D N 0.942 121.401 120.400 0.098 0.000 2.269 71 D HA -0.116 4.548 4.640 0.040 0.000 0.208 71 D C 1.167 177.524 176.300 0.096 0.000 0.963 71 D CA 0.830 54.877 54.000 0.078 0.000 0.864 71 D CB -0.214 40.612 40.800 0.043 0.000 0.936 71 D HN 0.058 nan 8.370 nan 0.000 0.505 72 K N 0.418 120.891 120.400 0.121 0.000 2.439 72 K HA 0.073 4.417 4.320 0.040 0.000 0.197 72 K C 0.403 177.096 176.600 0.154 0.000 1.041 72 K CA 0.034 56.422 56.287 0.168 0.000 0.970 72 K CB 0.132 32.762 32.500 0.216 0.000 0.773 72 K HN 0.172 nan 8.250 nan 0.000 0.479 73 V N 2.937 122.919 119.914 0.114 0.000 2.368 73 V HA 0.017 4.161 4.120 0.040 0.000 0.266 73 V C 1.437 177.531 176.094 -0.001 0.000 1.045 73 V CA -0.298 61.991 62.300 -0.018 0.000 0.899 73 V CB 1.202 32.962 31.823 -0.105 0.000 1.006 73 V HN 0.010 nan 8.190 nan 0.000 0.470 74 V N 2.159 122.053 119.914 -0.033 0.000 3.471 74 V HA 0.590 4.734 4.120 0.040 0.000 0.258 74 V C 0.796 176.860 176.094 -0.051 0.000 1.192 74 V CA 0.893 63.180 62.300 -0.022 0.000 1.116 74 V CB 0.064 31.880 31.823 -0.011 0.000 0.792 74 V HN 0.809 nan 8.190 nan 0.000 0.459 75 G N 0.053 108.793 108.800 -0.100 0.000 2.746 75 G HA2 0.618 4.602 3.960 0.040 0.000 0.297 75 G HA3 0.618 4.602 3.960 0.040 0.000 0.297 75 G C -1.355 173.440 174.900 -0.175 0.000 1.426 75 G CA 0.091 45.122 45.100 -0.114 0.000 0.989 75 G HN 1.063 nan 8.290 nan 0.000 0.520 76 V N -1.305 118.510 119.914 -0.165 0.000 3.040 76 V HA 0.949 5.093 4.120 0.040 0.000 0.312 76 V C -2.739 173.259 176.094 -0.160 0.000 1.115 76 V CA -2.943 59.230 62.300 -0.211 0.000 0.998 76 V CB 2.637 34.309 31.823 -0.253 0.000 1.042 76 V HN 0.550 nan 8.190 nan 0.000 0.433 77 P HA 0.375 nan 4.420 nan 0.000 0.251 77 P C 0.451 177.691 177.300 -0.100 0.000 1.718 77 P CA 0.028 63.051 63.100 -0.129 0.000 1.119 77 P CB 0.908 32.532 31.700 -0.128 0.000 1.762 78 A N 2.610 125.382 122.820 -0.082 0.000 2.119 78 A HA -0.121 4.223 4.320 0.040 0.000 0.217 78 A C 2.277 179.835 177.584 -0.042 0.000 1.153 78 A CA 1.023 53.026 52.037 -0.057 0.000 0.692 78 A CB -0.599 18.375 19.000 -0.043 0.000 0.799 78 A HN 0.332 nan 8.150 nan 0.000 0.458 79 K N 0.544 120.919 120.400 -0.043 0.000 2.026 79 K HA -0.104 4.240 4.320 0.040 0.000 0.208 79 K C 0.635 177.225 176.600 -0.017 0.000 1.048 79 K CA 1.784 58.055 56.287 -0.026 0.000 0.929 79 K CB -0.766 31.718 32.500 -0.026 0.000 0.713 79 K HN 0.801 nan 8.250 nan 0.000 0.439 80 N N 0.507 119.193 118.700 -0.024 0.000 2.714 80 N HA 0.234 4.998 4.740 0.040 0.000 0.298 80 N C -1.073 174.417 175.510 -0.033 0.000 1.298 80 N CA -0.233 52.810 53.050 -0.012 0.000 1.007 80 N CB 0.481 38.966 38.487 -0.005 0.000 1.318 80 N HN 0.118 nan 8.380 nan 0.000 0.516 81 L N 1.285 122.484 121.223 -0.040 0.000 2.260 81 L HA 0.484 4.848 4.340 0.040 0.000 0.289 81 L C -2.307 174.524 176.870 -0.065 0.000 1.057 81 L CA -1.905 52.894 54.840 -0.068 0.000 0.811 81 L CB 0.470 42.495 42.059 -0.057 0.000 1.184 81 L HN 0.075 nan 8.230 nan 0.000 0.429 82 P HA 0.142 nan 4.420 nan 0.000 0.272 82 P C 0.081 177.338 177.300 -0.071 0.000 1.240 82 P CA -0.303 62.752 63.100 -0.075 0.000 0.791 82 P CB 0.648 32.282 31.700 -0.110 0.000 0.978 83 K N 0.305 120.727 120.400 0.036 0.000 2.103 83 K HA -0.183 4.162 4.320 0.040 0.000 0.207 83 K C 1.828 178.473 176.600 0.075 0.000 1.048 83 K CA 1.712 58.037 56.287 0.064 0.000 0.930 83 K CB -0.539 32.028 32.500 0.111 0.000 0.716 83 K HN 0.620 nan 8.250 nan 0.000 0.444 84 Y N -1.407 118.872 120.300 -0.035 0.000 2.529 84 Y HA 0.188 4.739 4.550 0.001 0.000 0.290 84 Y C 0.653 176.562 175.900 0.016 0.000 1.177 84 Y CA 0.133 58.231 58.100 -0.004 0.000 1.305 84 Y CB 0.038 38.489 38.460 -0.015 0.000 1.047 84 Y HN -0.124 nan 8.280 nan 0.000 0.522 85 L N 1.037 122.025 121.223 -0.392 0.000 3.202 85 L HA 0.235 4.599 4.340 0.040 0.000 0.278 85 L C 1.087 177.938 176.870 -0.032 0.000 1.268 85 L CA -0.118 54.593 54.840 -0.214 0.000 1.034 85 L CB 0.297 42.167 42.059 -0.314 0.000 1.407 85 L HN 0.126 nan 8.230 nan 0.000 0.581 86 Q N 0.960 120.724 119.800 -0.059 0.000 2.472 86 Q HA -0.095 4.269 4.340 0.040 0.000 0.208 86 Q C 1.982 177.938 176.000 -0.073 0.000 0.958 86 Q CA 0.539 56.320 55.803 -0.036 0.000 0.932 86 Q CB 0.204 28.928 28.738 -0.024 0.000 1.007 86 Q HN 0.635 nan 8.270 nan 0.000 0.508 87 Q N -0.870 118.829 119.800 -0.169 0.000 2.500 87 Q HA -0.106 4.258 4.340 0.040 0.000 0.213 87 Q C 0.526 176.284 176.000 -0.403 0.000 0.974 87 Q CA 0.968 56.587 55.803 -0.307 0.000 0.918 87 Q CB -0.223 28.261 28.738 -0.423 0.000 0.980 87 Q HN 0.300 nan 8.270 nan 0.000 0.505 88 F N 1.680 121.586 119.950 -0.073 0.000 2.678 88 F HA 0.218 4.770 4.527 0.042 0.000 0.305 88 F C 1.866 177.624 175.800 -0.071 0.000 1.090 88 F CA -0.253 57.701 58.000 -0.076 0.000 1.272 88 F CB 0.359 39.298 39.000 -0.103 0.000 1.060 88 F HN 0.093 nan 8.300 nan 0.000 0.576 89 K N -0.032 120.410 120.400 0.071 0.000 2.286 89 K HA -0.187 4.157 4.320 0.040 0.000 0.203 89 K C 0.335 176.947 176.600 0.021 0.000 1.045 89 K CA 1.984 58.289 56.287 0.030 0.000 0.935 89 K CB -0.535 31.967 32.500 0.003 0.000 0.737 89 K HN 0.263 nan 8.250 nan 0.000 0.460 90 N N 0.335 119.049 118.700 0.024 0.000 2.275 90 N HA 0.076 4.840 4.740 0.040 0.000 0.236 90 N C -0.930 174.596 175.510 0.025 0.000 1.154 90 N CA -0.316 52.742 53.050 0.014 0.000 0.866 90 N CB 0.618 39.105 38.487 0.001 0.000 1.093 90 N HN 0.030 nan 8.380 nan 0.000 0.515 91 K N 1.487 121.917 120.400 0.051 0.000 2.237 91 K HA 0.263 4.607 4.320 0.040 0.000 0.270 91 K C -2.363 174.237 176.600 -0.000 0.000 1.015 91 K CA -1.733 54.577 56.287 0.039 0.000 0.949 91 K CB 0.176 32.712 32.500 0.059 0.000 0.976 91 K HN -0.049 nan 8.250 nan 0.000 0.472 92 P HA -0.018 nan 4.420 nan 0.000 0.265 92 P C -0.308 176.963 177.300 -0.048 0.000 1.193 92 P CA 0.201 63.284 63.100 -0.028 0.000 0.765 92 P CB 0.510 32.192 31.700 -0.029 0.000 0.823 93 S N 1.738 117.408 115.700 -0.051 0.000 2.523 93 S HA 0.230 4.724 4.470 0.040 0.000 0.275 93 S C 0.834 175.381 174.600 -0.088 0.000 1.281 93 S CA -0.663 57.495 58.200 -0.069 0.000 1.050 93 S CB -0.087 63.078 63.200 -0.058 0.000 0.937 93 S HN 0.326 nan 8.310 nan 0.000 0.492 94 V N 2.585 122.429 119.914 -0.117 0.000 3.177 94 V HA 0.729 4.873 4.120 0.040 0.000 0.342 94 V C 0.807 176.791 176.094 -0.183 0.000 1.379 94 V CA 0.548 62.757 62.300 -0.152 0.000 1.191 94 V CB -0.939 30.782 31.823 -0.170 0.000 1.167 94 V HN 1.151 nan 8.190 nan 0.000 0.471 95 G N -0.331 108.383 108.800 -0.142 0.000 2.255 95 G HA2 0.407 4.391 3.960 0.040 0.000 0.216 95 G HA3 0.407 4.391 3.960 0.040 0.000 0.216 95 G C -0.065 174.773 174.900 -0.103 0.000 1.307 95 G CA 0.031 45.050 45.100 -0.135 0.000 1.162 95 G HN 1.391 nan 8.290 nan 0.000 0.494 96 G N -1.946 106.798 108.800 -0.093 0.000 3.015 96 G HA2 0.740 4.725 3.960 0.040 0.000 0.281 96 G HA3 0.740 4.725 3.960 0.040 0.000 0.281 96 G C 1.217 176.082 174.900 -0.058 0.000 1.386 96 G CA 0.981 46.043 45.100 -0.063 0.000 0.959 96 G HN 1.842 nan 8.290 nan 0.000 0.522 97 V N -2.373 117.522 119.914 -0.031 0.000 2.453 97 V HA -0.067 4.077 4.120 0.040 0.000 0.247 97 V C 2.272 178.383 176.094 0.029 0.000 1.048 97 V CA 1.686 63.975 62.300 -0.018 0.000 1.049 97 V CB -0.744 31.064 31.823 -0.025 0.000 0.672 97 V HN 0.446 nan 8.190 nan 0.000 0.457 98 Q N 0.247 120.074 119.800 0.045 0.000 1.941 98 Q HA 0.020 4.384 4.340 0.040 0.000 0.201 98 Q C 1.428 177.502 176.000 0.124 0.000 0.982 98 Q CA 1.270 57.132 55.803 0.098 0.000 0.839 98 Q CB -0.417 28.375 28.738 0.089 0.000 0.904 98 Q HN 0.586 nan 8.270 nan 0.000 0.427 99 Q N 1.077 120.902 119.800 0.041 0.000 2.278 99 Q HA 0.315 4.679 4.340 0.040 0.000 0.257 99 Q C -1.184 174.702 176.000 -0.190 0.000 0.928 99 Q CA -0.380 55.408 55.803 -0.025 0.000 0.932 99 Q CB 1.393 30.130 28.738 -0.001 0.000 1.221 99 Q HN -0.018 nan 8.270 nan 0.000 0.434 100 V N 3.372 123.013 119.914 -0.455 0.000 2.472 100 V HA 0.174 4.318 4.120 0.040 0.000 0.290 100 V C 0.066 175.733 176.094 -0.712 0.000 1.037 100 V CA -0.815 61.082 62.300 -0.672 0.000 0.908 100 V CB 1.719 32.874 31.823 -1.114 0.000 0.985 100 V HN 0.623 nan 8.190 nan 0.000 0.454 101 D N 3.098 123.200 120.400 -0.497 0.000 2.468 101 D HA 0.255 4.919 4.640 0.040 0.000 0.218 101 D C 0.690 176.796 176.300 -0.323 0.000 1.155 101 D CA -0.239 53.574 54.000 -0.312 0.000 0.924 101 D CB 0.454 41.149 40.800 -0.175 0.000 1.029 101 D HN 0.390 nan 8.370 nan 0.000 0.515 102 F N 1.598 121.464 119.950 -0.140 0.000 2.269 102 F HA -0.123 4.430 4.527 0.044 0.000 0.301 102 F C 1.967 177.722 175.800 -0.075 0.000 1.082 102 F CA 0.864 58.796 58.000 -0.113 0.000 1.360 102 F CB -0.021 38.916 39.000 -0.103 0.000 1.041 102 F HN 0.353 nan 8.300 nan 0.000 0.512 103 E N -0.224 120.031 120.200 0.091 0.000 2.371 103 E HA 0.071 4.445 4.350 0.040 0.000 0.194 103 E C 2.018 178.620 176.600 0.004 0.000 1.012 103 E CA 0.750 57.178 56.400 0.047 0.000 0.860 103 E CB -0.414 29.308 29.700 0.037 0.000 0.811 103 E HN 0.304 nan 8.360 nan 0.000 0.502 104 A N 0.786 123.589 122.820 -0.028 0.000 1.871 104 A HA 0.059 4.403 4.320 0.040 0.000 0.211 104 A C 2.148 179.702 177.584 -0.049 0.000 1.207 104 A CA 0.461 52.471 52.037 -0.046 0.000 0.620 104 A CB -0.492 18.465 19.000 -0.071 0.000 0.860 104 A HN 0.144 nan 8.150 nan 0.000 0.450 105 I N 0.416 120.942 120.570 -0.073 0.000 2.151 105 I HA -0.332 3.863 4.170 0.040 0.000 0.243 105 I C 2.458 178.563 176.117 -0.020 0.000 1.080 105 I CA 1.508 62.769 61.300 -0.064 0.000 1.339 105 I CB -0.455 37.489 38.000 -0.092 0.000 1.039 105 I HN 0.366 nan 8.210 nan 0.000 0.409 106 N N 1.082 119.787 118.700 0.009 0.000 2.061 106 N HA -0.172 4.592 4.740 0.040 0.000 0.193 106 N C 1.737 177.249 175.510 0.004 0.000 1.030 106 N CA 1.934 54.994 53.050 0.018 0.000 0.856 106 N CB -0.122 38.385 38.487 0.033 0.000 1.023 106 N HN 0.388 nan 8.380 nan 0.000 0.424 107 A N 0.192 123.011 122.820 -0.002 0.000 2.167 107 A HA 0.085 4.429 4.320 0.040 0.000 0.214 107 A C 2.191 179.770 177.584 -0.008 0.000 1.151 107 A CA 0.270 52.304 52.037 -0.005 0.000 0.735 107 A CB -0.280 18.716 19.000 -0.006 0.000 0.802 107 A HN 0.291 nan 8.150 nan 0.000 0.467 108 L N -1.143 120.072 121.223 -0.013 0.000 2.552 108 L HA 0.049 4.413 4.340 0.040 0.000 0.227 108 L C 1.777 178.643 176.870 -0.007 0.000 1.146 108 L CA 0.593 55.425 54.840 -0.014 0.000 0.858 108 L CB -0.561 41.482 42.059 -0.027 0.000 0.969 108 L HN 0.495 nan 8.230 nan 0.000 0.451 109 K N 0.136 120.533 120.400 -0.004 0.000 3.540 109 K HA -0.188 4.157 4.320 0.040 0.000 0.274 109 K C -2.343 174.259 176.600 0.002 0.000 0.890 109 K CA 0.984 57.272 56.287 0.001 0.000 0.701 109 K CB -2.974 29.528 32.500 0.003 0.000 1.523 109 K HN 0.352 nan 8.250 nan 0.000 0.450 110 P HA 0.276 nan 4.420 nan 0.000 0.274 110 P C -0.229 177.076 177.300 0.010 0.000 1.246 110 P CA 0.477 63.578 63.100 0.001 0.000 0.795 110 P CB 0.932 32.624 31.700 -0.013 0.000 1.006 111 D N -0.269 120.143 120.400 0.021 0.000 2.389 111 D HA 0.218 4.883 4.640 0.040 0.000 0.206 111 D C 0.241 176.556 176.300 0.025 0.000 1.055 111 D CA 0.235 54.249 54.000 0.023 0.000 0.856 111 D CB -0.143 40.675 40.800 0.030 0.000 0.957 111 D HN 0.129 nan 8.370 nan 0.000 0.509 112 L N 0.119 121.358 121.223 0.026 0.000 2.513 112 L HA 0.498 4.862 4.340 0.040 0.000 0.261 112 L C -2.079 174.793 176.870 0.004 0.000 0.945 112 L CA -0.916 53.941 54.840 0.027 0.000 0.848 112 L CB 2.191 44.283 42.059 0.054 0.000 1.334 112 L HN -0.056 nan 8.230 nan 0.000 0.407 113 I N 5.462 126.033 120.570 0.001 0.000 2.433 113 I HA 0.506 4.700 4.170 0.040 0.000 0.292 113 I C -0.684 175.431 176.117 -0.003 0.000 1.001 113 I CA -0.518 60.770 61.300 -0.020 0.000 1.119 113 I CB 1.821 39.814 38.000 -0.011 0.000 1.289 113 I HN 0.451 nan 8.210 nan 0.000 0.438 114 I N 7.184 127.727 120.570 -0.045 0.000 2.406 114 I HA 0.538 4.733 4.170 0.040 0.000 0.290 114 I C -0.302 175.790 176.117 -0.042 0.000 0.999 114 I CA -0.686 60.593 61.300 -0.035 0.000 1.124 114 I CB 1.708 39.664 38.000 -0.074 0.000 1.289 114 I HN 0.506 nan 8.210 nan 0.000 0.441 115 I N 2.455 123.029 120.570 0.006 0.000 3.042 115 I HA 0.809 5.003 4.170 0.040 0.000 0.310 115 I C -0.246 175.833 176.117 -0.063 0.000 1.117 115 I CA -0.405 60.912 61.300 0.029 0.000 1.003 115 I CB 2.378 40.480 38.000 0.170 0.000 1.228 115 I HN 0.617 nan 8.210 nan 0.000 0.443 116 S N 1.280 116.948 115.700 -0.054 0.000 2.971 116 S HA 0.564 5.058 4.470 0.040 0.000 0.320 116 S C 1.065 175.747 174.600 0.137 0.000 1.111 116 S CA -0.195 57.888 58.200 -0.196 0.000 0.870 116 S CB 0.608 63.666 63.200 -0.236 0.000 1.331 116 S HN 1.035 nan 8.310 nan 0.000 0.635 117 G N 0.418 109.312 108.800 0.156 0.000 2.517 117 G HA2 -0.193 3.791 3.960 0.040 0.000 0.222 117 G HA3 -0.193 3.791 3.960 0.040 0.000 0.222 117 G C 1.279 176.263 174.900 0.140 0.000 1.109 117 G CA 0.564 45.810 45.100 0.243 0.000 0.746 117 G HN 0.673 nan 8.290 nan 0.000 0.576 118 R N -0.639 119.916 120.500 0.092 0.000 2.275 118 R HA 0.059 4.423 4.340 0.040 0.000 0.199 118 R C 1.699 178.081 176.300 0.137 0.000 0.989 118 R CA 0.770 56.916 56.100 0.077 0.000 1.016 118 R CB 0.163 30.487 30.300 0.039 0.000 0.918 118 R HN 0.376 nan 8.270 nan 0.000 0.473 119 Q N -1.130 118.783 119.800 0.188 0.000 2.171 119 Q HA 0.064 4.429 4.340 0.040 0.000 0.218 119 Q C 1.391 177.567 176.000 0.294 0.000 0.822 119 Q CA 0.102 56.095 55.803 0.317 0.000 0.987 119 Q CB 1.285 30.189 28.738 0.277 0.000 1.144 119 Q HN 0.143 nan 8.270 nan 0.000 0.494 120 S N 0.132 115.951 115.700 0.199 0.000 2.461 120 S HA -0.080 4.414 4.470 0.040 0.000 0.228 120 S C 1.607 176.229 174.600 0.037 0.000 1.005 120 S CA 0.384 58.676 58.200 0.153 0.000 0.942 120 S CB 0.045 63.274 63.200 0.049 0.000 0.776 120 S HN 0.186 nan 8.310 nan 0.000 0.514 121 K N 0.418 120.749 120.400 -0.116 0.000 2.127 121 K HA -0.149 4.195 4.320 0.040 0.000 0.212 121 K C 0.500 176.918 176.600 -0.303 0.000 1.050 121 K CA 2.052 58.130 56.287 -0.348 0.000 0.929 121 K CB -0.400 31.600 32.500 -0.832 0.000 0.715 121 K HN 0.574 nan 8.250 nan 0.000 0.457 122 F N -1.373 118.684 119.950 0.178 0.000 2.647 122 F HA 0.128 4.675 4.527 0.034 0.000 0.300 122 F C 1.360 177.280 175.800 0.201 0.000 1.106 122 F CA -0.769 57.366 58.000 0.225 0.000 1.313 122 F CB -0.354 38.868 39.000 0.369 0.000 1.007 122 F HN -0.003 nan 8.300 nan 0.000 0.536 123 Y N 1.589 121.993 120.300 0.174 0.000 2.151 123 Y HA -0.298 4.275 4.550 0.038 0.000 0.284 123 Y C 1.889 177.852 175.900 0.105 0.000 1.166 123 Y CA 1.964 60.138 58.100 0.122 0.000 1.163 123 Y CB -0.227 38.253 38.460 0.034 0.000 0.974 123 Y HN 0.001 nan 8.280 nan 0.000 0.511 124 D N -0.362 120.057 120.400 0.033 0.000 2.224 124 D HA -0.106 4.558 4.640 0.040 0.000 0.205 124 D C 2.013 178.262 176.300 -0.085 0.000 0.965 124 D CA 1.077 55.030 54.000 -0.077 0.000 0.852 124 D CB -0.127 40.694 40.800 0.035 0.000 0.947 124 D HN 0.396 nan 8.370 nan 0.000 0.494 125 K N 0.134 120.530 120.400 -0.007 0.000 2.137 125 K HA 0.081 4.425 4.320 0.040 0.000 0.202 125 K C 2.131 178.740 176.600 0.016 0.000 1.052 125 K CA 0.168 56.422 56.287 -0.055 0.000 0.961 125 K CB 0.158 32.545 32.500 -0.188 0.000 0.741 125 K HN 0.037 nan 8.250 nan 0.000 0.452 126 L N 0.937 122.240 121.223 0.133 0.000 2.141 126 L HA -0.124 4.240 4.340 0.040 0.000 0.209 126 L C 2.508 179.356 176.870 -0.038 0.000 1.094 126 L CA 1.119 56.025 54.840 0.110 0.000 0.763 126 L CB -0.286 41.853 42.059 0.134 0.000 0.908 126 L HN 0.141 nan 8.230 nan 0.000 0.437 127 K N 0.598 120.894 120.400 -0.173 0.000 2.148 127 K HA -0.161 4.183 4.320 0.040 0.000 0.204 127 K C 1.613 178.143 176.600 -0.117 0.000 1.050 127 K CA 1.130 57.283 56.287 -0.224 0.000 0.942 127 K CB 0.090 32.322 32.500 -0.446 0.000 0.724 127 K HN 0.372 nan 8.250 nan 0.000 0.446 128 E N -0.064 120.082 120.200 -0.090 0.000 2.515 128 E HA -0.103 4.271 4.350 0.040 0.000 0.201 128 E C 1.271 177.852 176.600 -0.032 0.000 1.071 128 E CA 0.447 56.814 56.400 -0.056 0.000 0.880 128 E CB 0.139 29.804 29.700 -0.058 0.000 0.828 128 E HN 0.395 nan 8.360 nan 0.000 0.540 129 I N -0.494 120.063 120.570 -0.021 0.000 3.718 129 I HA 0.195 4.389 4.170 0.040 0.000 0.297 129 I C 0.638 176.751 176.117 -0.008 0.000 1.220 129 I CA -0.039 61.259 61.300 -0.004 0.000 1.381 129 I CB 0.809 38.823 38.000 0.023 0.000 1.238 129 I HN -0.074 nan 8.210 nan 0.000 0.448 130 A N 0.282 123.093 122.820 -0.016 0.000 2.597 130 A HA 0.594 4.938 4.320 0.040 0.000 0.292 130 A C -2.837 174.738 177.584 -0.016 0.000 1.057 130 A CA -0.982 51.049 52.037 -0.010 0.000 0.674 130 A CB 0.337 19.335 19.000 -0.003 0.000 1.278 130 A HN -0.227 nan 8.150 nan 0.000 0.416 131 P HA 0.226 nan 4.420 nan 0.000 0.262 131 P C -0.435 176.878 177.300 0.021 0.000 1.182 131 P CA 0.838 63.946 63.100 0.013 0.000 0.761 131 P CB 0.437 32.155 31.700 0.029 0.000 0.795 132 T N 4.304 118.880 114.554 0.036 0.000 2.864 132 T HA 0.397 4.771 4.350 0.040 0.000 0.299 132 T C -0.616 174.197 174.700 0.188 0.000 1.011 132 T CA -0.382 61.762 62.100 0.074 0.000 0.975 132 T CB 0.442 69.297 68.868 -0.022 0.000 0.962 132 T HN 0.108 nan 8.240 nan 0.000 0.448 133 L N 4.524 125.842 121.223 0.157 0.000 2.272 133 L HA 0.648 5.012 4.340 0.040 0.000 0.289 133 L C -0.943 176.046 176.870 0.199 0.000 1.032 133 L CA -0.966 53.973 54.840 0.164 0.000 0.810 133 L CB 0.405 42.515 42.059 0.085 0.000 1.205 133 L HN 0.585 nan 8.230 nan 0.000 0.422 134 F N 5.895 125.892 119.950 0.078 0.000 2.420 134 F HA 0.457 5.021 4.527 0.062 0.000 0.352 134 F C 0.576 176.377 175.800 0.002 0.000 1.108 134 F CA -0.208 57.814 58.000 0.036 0.000 1.162 134 F CB 1.051 40.048 39.000 -0.004 0.000 1.118 134 F HN 0.321 nan 8.300 nan 0.000 0.510 135 V N 3.884 123.408 119.914 -0.650 0.000 2.841 135 V HA 0.521 4.665 4.120 0.040 0.000 0.363 135 V C 0.513 176.236 176.094 -0.618 0.000 1.330 135 V CA -0.061 61.958 62.300 -0.469 0.000 1.207 135 V CB -0.272 31.404 31.823 -0.245 0.000 1.318 135 V HN 0.887 nan 8.190 nan 0.000 0.603 136 G N 0.736 108.819 108.800 -1.196 0.000 2.467 136 G HA2 0.577 4.561 3.960 0.040 0.000 0.257 136 G HA3 0.577 4.561 3.960 0.040 0.000 0.257 136 G C -0.393 174.346 174.900 -0.269 0.000 1.227 136 G CA -0.579 44.089 45.100 -0.719 0.000 0.835 136 G HN 0.431 nan 8.290 nan 0.000 0.556 137 L N 0.643 121.802 121.223 -0.107 0.000 2.439 137 L HA 0.274 4.638 4.340 0.040 0.000 0.261 137 L C 0.086 176.985 176.870 0.048 0.000 1.153 137 L CA -0.660 54.169 54.840 -0.019 0.000 0.808 137 L CB 1.229 43.331 42.059 0.070 0.000 1.126 137 L HN 0.417 nan 8.230 nan 0.000 0.460 138 D N 0.774 121.211 120.400 0.061 0.000 2.441 138 D HA 0.138 4.802 4.640 0.040 0.000 0.231 138 D C 0.359 176.736 176.300 0.128 0.000 1.073 138 D CA -0.296 53.755 54.000 0.086 0.000 0.850 138 D CB 0.746 41.585 40.800 0.065 0.000 1.062 138 D HN 0.463 nan 8.370 nan 0.000 0.524 139 N N 2.085 120.861 118.700 0.128 0.000 2.520 139 N HA -0.106 4.658 4.740 0.040 0.000 0.185 139 N C 1.497 177.088 175.510 0.136 0.000 1.068 139 N CA 0.519 53.657 53.050 0.147 0.000 0.911 139 N CB 0.342 38.892 38.487 0.105 0.000 0.961 139 N HN 0.402 nan 8.380 nan 0.000 0.446 140 A N 0.704 123.590 122.820 0.110 0.000 2.016 140 A HA 0.030 4.374 4.320 0.040 0.000 0.217 140 A C 0.770 178.417 177.584 0.105 0.000 1.162 140 A CA 0.823 52.917 52.037 0.095 0.000 0.662 140 A CB 0.285 19.328 19.000 0.071 0.000 0.812 140 A HN 0.180 nan 8.150 nan 0.000 0.450 141 N N -1.163 117.606 118.700 0.115 0.000 2.726 141 N HA 0.192 4.956 4.740 0.040 0.000 0.253 141 N C -0.161 175.417 175.510 0.114 0.000 1.530 141 N CA -0.260 52.852 53.050 0.103 0.000 0.772 141 N CB 0.820 39.344 38.487 0.060 0.000 1.220 141 N HN 0.326 nan 8.380 nan 0.000 0.508 142 F N 1.161 121.139 119.950 0.047 0.000 2.113 142 F HA -0.042 4.469 4.527 -0.027 0.000 0.297 142 F C 1.767 177.616 175.800 0.083 0.000 1.103 142 F CA 1.133 59.163 58.000 0.050 0.000 1.248 142 F CB 0.260 39.270 39.000 0.018 0.000 0.999 142 F HN 0.217 nan 8.300 nan 0.000 0.475 143 L N 0.351 121.610 121.223 0.061 0.000 2.109 143 L HA -0.120 4.244 4.340 0.040 0.000 0.207 143 L C 2.761 179.627 176.870 -0.008 0.000 1.086 143 L CA 2.009 56.847 54.840 -0.002 0.000 0.760 143 L CB -0.879 41.251 42.059 0.119 0.000 0.910 143 L HN 0.395 nan 8.230 nan 0.000 0.437 144 S N -2.165 113.535 115.700 -0.001 0.000 2.436 144 S HA -0.113 4.381 4.470 0.040 0.000 0.228 144 S C 2.079 176.651 174.600 -0.047 0.000 1.014 144 S CA 0.851 59.048 58.200 -0.005 0.000 0.950 144 S CB -0.693 62.513 63.200 0.010 0.000 0.784 144 S HN 0.565 nan 8.310 nan 0.000 0.504 145 S N 1.012 116.665 115.700 -0.078 0.000 2.395 145 S HA 0.021 4.515 4.470 0.040 0.000 0.225 145 S C 1.605 176.101 174.600 -0.174 0.000 1.027 145 S CA 0.475 58.612 58.200 -0.104 0.000 0.965 145 S CB -1.031 62.126 63.200 -0.073 0.000 0.812 145 S HN 0.530 nan 8.310 nan 0.000 0.482 146 F N 3.009 122.703 119.950 -0.426 0.000 2.069 146 F HA -0.079 4.448 4.527 -0.001 0.000 0.298 146 F C 2.501 178.148 175.800 -0.254 0.000 1.113 146 F CA 2.116 59.840 58.000 -0.460 0.000 1.214 146 F CB -0.633 37.867 39.000 -0.834 0.000 0.978 146 F HN 0.374 nan 8.300 nan 0.000 0.474 147 E N 0.070 120.188 120.200 -0.137 0.000 2.077 147 E HA -0.315 4.060 4.350 0.040 0.000 0.193 147 E C 2.034 178.497 176.600 -0.228 0.000 0.989 147 E CA 1.560 57.864 56.400 -0.160 0.000 0.800 147 E CB -0.467 29.248 29.700 0.025 0.000 0.746 147 E HN 0.545 nan 8.360 nan 0.000 0.452 148 N N 0.503 119.098 118.700 -0.175 0.000 2.084 148 N HA -0.178 4.586 4.740 0.040 0.000 0.190 148 N C 1.632 177.032 175.510 -0.183 0.000 1.030 148 N CA 1.901 54.864 53.050 -0.145 0.000 0.849 148 N CB -0.187 38.241 38.487 -0.098 0.000 1.012 148 N HN 0.133 nan 8.380 nan 0.000 0.423 149 N N -0.032 118.527 118.700 -0.234 0.000 2.061 149 N HA -0.133 4.631 4.740 0.040 0.000 0.193 149 N C 1.720 177.076 175.510 -0.256 0.000 1.030 149 N CA 1.180 54.087 53.050 -0.239 0.000 0.856 149 N CB -0.699 37.620 38.487 -0.280 0.000 1.023 149 N HN 0.121 nan 8.380 nan 0.000 0.424 150 V N 1.478 121.162 119.914 -0.383 0.000 2.295 150 V HA -0.153 3.992 4.120 0.040 0.000 0.246 150 V C 2.379 178.343 176.094 -0.217 0.000 1.049 150 V CA 1.202 63.297 62.300 -0.342 0.000 1.024 150 V CB -0.484 31.033 31.823 -0.510 0.000 0.648 150 V HN 0.241 nan 8.190 nan 0.000 0.447 151 L N -0.476 120.627 121.223 -0.200 0.000 2.093 151 L HA -0.139 4.226 4.340 0.040 0.000 0.208 151 L C 2.629 179.411 176.870 -0.147 0.000 1.085 151 L CA 1.515 56.268 54.840 -0.144 0.000 0.755 151 L CB -0.619 41.370 42.059 -0.118 0.000 0.904 151 L HN 0.298 nan 8.230 nan 0.000 0.435 152 S N -0.399 115.208 115.700 -0.154 0.000 2.356 152 S HA -0.150 4.344 4.470 0.040 0.000 0.223 152 S C 2.053 176.549 174.600 -0.175 0.000 1.032 152 S CA 1.214 59.313 58.200 -0.169 0.000 1.005 152 S CB -0.220 62.898 63.200 -0.136 0.000 0.867 152 S HN 0.155 nan 8.310 nan 0.000 0.449 153 V N 1.950 121.794 119.914 -0.117 0.000 2.332 153 V HA -0.231 3.913 4.120 0.040 0.000 0.248 153 V C 2.563 178.629 176.094 -0.047 0.000 1.055 153 V CA 1.816 64.085 62.300 -0.051 0.000 1.038 153 V CB -1.117 30.697 31.823 -0.015 0.000 0.651 153 V HN 0.554 nan 8.190 nan 0.000 0.450 154 A N -1.017 121.747 122.820 -0.092 0.000 1.968 154 A HA -0.158 4.186 4.320 0.040 0.000 0.217 154 A C 2.323 179.872 177.584 -0.058 0.000 1.169 154 A CA 1.529 53.528 52.037 -0.063 0.000 0.638 154 A CB -0.398 18.551 19.000 -0.086 0.000 0.812 154 A HN 0.477 nan 8.150 nan 0.000 0.446 155 K N -0.274 120.039 120.400 -0.144 0.000 2.097 155 K HA -0.071 4.273 4.320 0.040 0.000 0.206 155 K C 1.704 178.100 176.600 -0.339 0.000 1.049 155 K CA 1.244 57.394 56.287 -0.229 0.000 0.933 155 K CB -0.314 31.982 32.500 -0.339 0.000 0.717 155 K HN 0.513 nan 8.250 nan 0.000 0.442 156 L N -0.499 120.489 121.223 -0.390 0.000 2.191 156 L HA -0.186 4.179 4.340 0.040 0.000 0.212 156 L C 1.322 177.962 176.870 -0.384 0.000 1.103 156 L CA 1.238 55.819 54.840 -0.433 0.000 0.769 156 L CB -0.175 41.596 42.059 -0.481 0.000 0.908 156 L HN 0.217 nan 8.230 nan 0.000 0.438 157 Y N -1.118 119.142 120.300 -0.067 0.000 2.481 157 Y HA 0.337 4.910 4.550 0.038 0.000 0.247 157 Y C 1.620 177.506 175.900 -0.023 0.000 1.151 157 Y CA 0.148 58.224 58.100 -0.041 0.000 1.238 157 Y CB 0.586 38.981 38.460 -0.108 0.000 1.179 157 Y HN 0.119 nan 8.280 nan 0.000 0.524 158 G N 1.107 109.963 108.800 0.093 0.000 2.160 158 G HA2 -0.269 3.715 3.960 0.040 0.000 0.244 158 G HA3 -0.269 3.715 3.960 0.040 0.000 0.244 158 G C 0.159 175.084 174.900 0.041 0.000 1.022 158 G CA 0.356 45.497 45.100 0.069 0.000 0.741 158 G HN 0.390 nan 8.290 nan 0.000 0.508 159 L N -0.388 120.850 121.223 0.024 0.000 3.094 159 L HA 0.312 4.676 4.340 0.040 0.000 0.254 159 L C 1.699 178.555 176.870 -0.024 0.000 1.298 159 L CA -0.252 54.584 54.840 -0.007 0.000 1.050 159 L CB 0.235 42.274 42.059 -0.034 0.000 1.420 159 L HN 0.164 nan 8.230 nan 0.000 0.548 160 E N 0.239 120.428 120.200 -0.018 0.000 2.077 160 E HA -0.215 4.159 4.350 0.040 0.000 0.193 160 E C 2.302 178.889 176.600 -0.022 0.000 0.989 160 E CA 1.130 57.513 56.400 -0.028 0.000 0.800 160 E CB 0.022 29.708 29.700 -0.022 0.000 0.746 160 E HN 0.182 nan 8.360 nan 0.000 0.452 161 K N 0.765 121.158 120.400 -0.012 0.000 2.032 161 K HA -0.232 4.112 4.320 0.040 0.000 0.209 161 K C 1.884 178.478 176.600 -0.010 0.000 1.048 161 K CA 1.828 58.110 56.287 -0.008 0.000 0.927 161 K CB -0.385 32.113 32.500 -0.003 0.000 0.712 161 K HN 0.205 nan 8.250 nan 0.000 0.441 162 E N -0.204 119.986 120.200 -0.016 0.000 2.072 162 E HA 0.123 4.497 4.350 0.040 0.000 0.190 162 E C 2.122 178.711 176.600 -0.019 0.000 0.982 162 E CA 1.320 57.710 56.400 -0.017 0.000 0.803 162 E CB -0.482 29.203 29.700 -0.026 0.000 0.755 162 E HN 0.534 nan 8.360 nan 0.000 0.453 163 A N 0.642 123.443 122.820 -0.031 0.000 1.877 163 A HA -0.146 4.199 4.320 0.040 0.000 0.216 163 A C 2.199 179.772 177.584 -0.018 0.000 1.186 163 A CA 1.121 53.136 52.037 -0.037 0.000 0.620 163 A CB -0.750 18.210 19.000 -0.067 0.000 0.822 163 A HN 0.210 nan 8.150 nan 0.000 0.443 164 L N -0.340 120.874 121.223 -0.016 0.000 2.131 164 L HA -0.222 4.142 4.340 0.040 0.000 0.210 164 L C 2.639 179.515 176.870 0.010 0.000 1.092 164 L CA 1.824 56.662 54.840 -0.003 0.000 0.759 164 L CB -0.393 41.662 42.059 -0.006 0.000 0.903 164 L HN 0.730 nan 8.230 nan 0.000 0.435 165 E N -0.122 120.083 120.200 0.008 0.000 2.230 165 E HA -0.169 4.205 4.350 0.040 0.000 0.192 165 E C 1.914 178.527 176.600 0.022 0.000 0.987 165 E CA 0.956 57.364 56.400 0.013 0.000 0.841 165 E CB -0.123 29.582 29.700 0.008 0.000 0.783 165 E HN 0.243 nan 8.360 nan 0.000 0.481 166 K N 0.217 120.632 120.400 0.025 0.000 2.167 166 K HA 0.094 4.439 4.320 0.040 0.000 0.203 166 K C 2.006 178.649 176.600 0.071 0.000 1.052 166 K CA 1.100 57.411 56.287 0.041 0.000 0.956 166 K CB -0.079 32.444 32.500 0.038 0.000 0.735 166 K HN 0.203 nan 8.250 nan 0.000 0.451 167 I N 0.422 121.039 120.570 0.078 0.000 2.202 167 I HA -0.277 3.918 4.170 0.040 0.000 0.242 167 I C 2.559 178.726 176.117 0.084 0.000 1.091 167 I CA 1.041 62.416 61.300 0.124 0.000 1.368 167 I CB -0.265 37.796 38.000 0.101 0.000 1.058 167 I HN 0.135 nan 8.210 nan 0.000 0.410 168 S N 0.531 116.262 115.700 0.053 0.000 2.400 168 S HA -0.224 4.270 4.470 0.040 0.000 0.232 168 S C 1.670 176.288 174.600 0.030 0.000 1.025 168 S CA 1.740 59.961 58.200 0.036 0.000 0.993 168 S CB -0.368 62.847 63.200 0.026 0.000 0.808 168 S HN 0.354 nan 8.310 nan 0.000 0.478 169 D N 1.416 121.835 120.400 0.031 0.000 2.084 169 D HA -0.043 4.622 4.640 0.040 0.000 0.194 169 D C 1.963 178.274 176.300 0.018 0.000 0.990 169 D CA 1.371 55.385 54.000 0.023 0.000 0.826 169 D CB -0.514 40.300 40.800 0.025 0.000 0.971 169 D HN 0.460 nan 8.370 nan 0.000 0.453 170 I N 1.043 121.630 120.570 0.028 0.000 2.151 170 I HA -0.307 3.888 4.170 0.040 0.000 0.243 170 I C 2.333 178.448 176.117 -0.004 0.000 1.080 170 I CA 1.324 62.628 61.300 0.005 0.000 1.339 170 I CB -0.180 37.828 38.000 0.013 0.000 1.039 170 I HN -0.024 nan 8.210 nan 0.000 0.409 171 K N 0.288 120.697 120.400 0.016 0.000 2.103 171 K HA -0.247 4.097 4.320 0.040 0.000 0.207 171 K C 1.889 178.494 176.600 0.007 0.000 1.048 171 K CA 1.900 58.196 56.287 0.014 0.000 0.930 171 K CB -0.345 32.172 32.500 0.028 0.000 0.716 171 K HN 0.235 nan 8.250 nan 0.000 0.444 172 N N 1.024 119.728 118.700 0.008 0.000 2.188 172 N HA -0.149 4.616 4.740 0.040 0.000 0.184 172 N C 1.456 176.965 175.510 -0.002 0.000 1.018 172 N CA 1.172 54.224 53.050 0.005 0.000 0.858 172 N CB 0.168 38.659 38.487 0.007 0.000 0.989 172 N HN 0.119 nan 8.380 nan 0.000 0.426 173 E N 0.145 120.340 120.200 -0.008 0.000 2.152 173 E HA -0.057 4.317 4.350 0.040 0.000 0.192 173 E C 2.066 178.652 176.600 -0.024 0.000 0.983 173 E CA 0.391 56.780 56.400 -0.018 0.000 0.818 173 E CB -0.090 29.594 29.700 -0.026 0.000 0.758 173 E HN 0.530 nan 8.360 nan 0.000 0.467 174 I N 1.614 122.170 120.570 -0.024 0.000 2.142 174 I HA -0.261 3.933 4.170 0.040 0.000 0.240 174 I C 2.178 178.287 176.117 -0.013 0.000 1.078 174 I CA 1.137 62.422 61.300 -0.026 0.000 1.343 174 I CB -0.130 37.858 38.000 -0.021 0.000 1.046 174 I HN -0.030 nan 8.210 nan 0.000 0.405 175 E N 1.162 121.359 120.200 -0.005 0.000 2.110 175 E HA -0.220 4.154 4.350 0.040 0.000 0.193 175 E C 2.048 178.648 176.600 -0.000 0.000 0.988 175 E CA 1.256 57.657 56.400 0.001 0.000 0.804 175 E CB -0.406 29.297 29.700 0.006 0.000 0.745 175 E HN 0.497 nan 8.360 nan 0.000 0.458 176 K N 0.697 121.095 120.400 -0.004 0.000 2.147 176 K HA -0.005 4.340 4.320 0.040 0.000 0.205 176 K C 2.116 178.712 176.600 -0.008 0.000 1.049 176 K CA 1.153 57.437 56.287 -0.005 0.000 0.936 176 K CB -0.111 32.385 32.500 -0.007 0.000 0.722 176 K HN 0.095 nan 8.250 nan 0.000 0.446 177 A N 1.783 124.594 122.820 -0.015 0.000 1.897 177 A HA -0.155 4.189 4.320 0.040 0.000 0.215 177 A C 1.859 179.436 177.584 -0.011 0.000 1.181 177 A CA 1.316 53.341 52.037 -0.020 0.000 0.620 177 A CB -0.200 18.779 19.000 -0.035 0.000 0.821 177 A HN 0.144 nan 8.150 nan 0.000 0.443 178 K N -0.198 120.199 120.400 -0.006 0.000 1.991 178 K HA -0.111 4.233 4.320 0.040 0.000 0.212 178 K C 2.324 178.931 176.600 0.012 0.000 1.049 178 K CA 1.446 57.736 56.287 0.006 0.000 0.932 178 K CB -0.383 32.123 32.500 0.009 0.000 0.717 178 K HN 0.351 nan 8.250 nan 0.000 0.441 179 S N 1.164 116.870 115.700 0.010 0.000 2.429 179 S HA -0.230 4.265 4.470 0.040 0.000 0.251 179 S C 1.845 176.454 174.600 0.016 0.000 1.104 179 S CA 2.193 60.401 58.200 0.012 0.000 1.130 179 S CB -0.448 62.757 63.200 0.008 0.000 1.000 179 S HN 0.454 nan 8.310 nan 0.000 0.449 180 I N -0.817 119.761 120.570 0.014 0.000 3.793 180 I HA 0.297 4.491 4.170 0.040 0.000 0.315 180 I C 0.016 176.152 176.117 0.031 0.000 1.275 180 I CA -0.116 61.195 61.300 0.018 0.000 1.214 180 I CB 0.084 38.090 38.000 0.009 0.000 1.018 180 I HN -0.100 nan 8.210 nan 0.000 0.439 181 V N 2.564 122.499 119.914 0.035 0.000 2.555 181 V HA 0.110 4.255 4.120 0.040 0.000 0.286 181 V C -0.049 176.088 176.094 0.073 0.000 1.044 181 V CA -0.085 62.251 62.300 0.060 0.000 1.026 181 V CB 0.773 32.630 31.823 0.056 0.000 0.981 181 V HN 0.256 nan 8.190 nan 0.000 0.480 182 D N 4.421 124.884 120.400 0.106 0.000 2.380 182 D HA 0.328 4.992 4.640 0.040 0.000 0.230 182 D C 1.109 177.462 176.300 0.089 0.000 1.154 182 D CA 0.342 54.395 54.000 0.089 0.000 0.859 182 D CB 1.747 42.606 40.800 0.099 0.000 1.045 182 D HN 0.757 nan 8.370 nan 0.000 0.495 183 E N 2.986 123.223 120.200 0.062 0.000 2.331 183 E HA -0.205 4.169 4.350 0.040 0.000 0.199 183 E C 0.967 177.592 176.600 0.042 0.000 1.008 183 E CA 1.544 57.977 56.400 0.056 0.000 0.843 183 E CB -0.671 29.053 29.700 0.040 0.000 0.761 183 E HN 0.722 nan 8.360 nan 0.000 0.507 184 D N -1.148 119.269 120.400 0.029 0.000 2.336 184 D HA 0.159 4.824 4.640 0.040 0.000 0.228 184 D C 0.277 176.568 176.300 -0.014 0.000 1.120 184 D CA -0.048 53.955 54.000 0.006 0.000 0.839 184 D CB 0.250 41.048 40.800 -0.003 0.000 0.932 184 D HN 0.286 nan 8.370 nan 0.000 0.509 185 K N 0.175 120.576 120.400 0.001 0.000 2.259 185 K HA 0.473 4.817 4.320 0.040 0.000 0.249 185 K C -0.368 176.228 176.600 -0.007 0.000 0.942 185 K CA -0.865 55.382 56.287 -0.066 0.000 0.816 185 K CB 2.197 34.606 32.500 -0.151 0.000 1.155 185 K HN -0.117 nan 8.250 nan 0.000 0.428 186 K N 0.937 121.300 120.400 -0.061 0.000 2.203 186 K HA 0.654 4.998 4.320 0.040 0.000 0.251 186 K C -1.084 175.562 176.600 0.077 0.000 0.944 186 K CA -0.886 55.421 56.287 0.034 0.000 0.829 186 K CB 2.083 34.584 32.500 0.001 0.000 1.125 186 K HN 0.615 nan 8.250 nan 0.000 0.430 187 A N 2.571 125.547 122.820 0.259 0.000 2.374 187 A HA 0.587 4.931 4.320 0.040 0.000 0.317 187 A C -1.259 176.523 177.584 0.329 0.000 1.094 187 A CA -0.779 51.472 52.037 0.356 0.000 0.765 187 A CB 0.959 20.335 19.000 0.626 0.000 1.268 187 A HN 0.684 nan 8.150 nan 0.000 0.438 188 L N 2.581 123.951 121.223 0.245 0.000 2.317 188 L HA 0.588 4.953 4.340 0.040 0.000 0.281 188 L C -1.095 175.926 176.870 0.252 0.000 1.024 188 L CA -0.734 54.251 54.840 0.240 0.000 0.810 188 L CB 1.258 43.415 42.059 0.163 0.000 1.240 188 L HN 0.663 nan 8.230 nan 0.000 0.427 189 I N 5.801 126.539 120.570 0.280 0.000 2.377 189 I HA 0.428 4.622 4.170 0.040 0.000 0.293 189 I C -0.163 176.063 176.117 0.182 0.000 0.987 189 I CA -0.514 60.898 61.300 0.187 0.000 1.185 189 I CB 1.599 39.709 38.000 0.183 0.000 1.341 189 I HN 0.475 nan 8.210 nan 0.000 0.455 190 I N 3.934 124.542 120.570 0.063 0.000 2.865 190 I HA 0.650 4.844 4.170 0.040 0.000 0.302 190 I C -1.790 174.319 176.117 -0.014 0.000 1.140 190 I CA -1.119 60.237 61.300 0.092 0.000 1.021 190 I CB 2.458 40.489 38.000 0.051 0.000 1.233 190 I HN 0.384 nan 8.210 nan 0.000 0.427 191 L N 4.006 125.286 121.223 0.095 0.000 2.341 191 L HA 0.704 5.068 4.340 0.040 0.000 0.278 191 L C -0.113 176.777 176.870 0.034 0.000 1.005 191 L CA 0.211 55.060 54.840 0.015 0.000 0.818 191 L CB 1.970 44.113 42.059 0.140 0.000 1.259 191 L HN 0.909 nan 8.230 nan 0.000 0.418 192 T N 1.649 116.191 114.554 -0.021 0.000 2.895 192 T HA 0.555 4.929 4.350 0.040 0.000 0.283 192 T C -0.534 174.157 174.700 -0.016 0.000 1.014 192 T CA -0.760 61.340 62.100 0.000 0.000 1.037 192 T CB 1.241 70.117 68.868 0.014 0.000 1.006 192 T HN 0.730 nan 8.240 nan 0.000 0.468 193 N N 1.594 120.297 118.700 0.005 0.000 2.493 193 N HA 0.310 5.074 4.740 0.040 0.000 0.279 193 N C 0.061 175.581 175.510 0.015 0.000 1.082 193 N CA 0.118 53.172 53.050 0.006 0.000 0.963 193 N CB 2.156 40.657 38.487 0.024 0.000 1.627 193 N HN 0.993 nan 8.380 nan 0.000 0.499 194 S N 3.003 118.712 115.700 0.014 0.000 3.917 194 S HA -0.338 4.156 4.470 0.040 0.000 0.601 194 S C 0.653 175.261 174.600 0.014 0.000 2.206 194 S CA 1.992 60.202 58.200 0.015 0.000 4.167 194 S CB -1.055 62.156 63.200 0.019 0.000 0.372 194 S HN 0.956 nan 8.310 nan 0.000 0.766 195 N N 1.918 120.627 118.700 0.015 0.000 2.251 195 N HA 0.180 4.944 4.740 0.040 0.000 0.217 195 N C -0.064 175.455 175.510 0.016 0.000 1.124 195 N CA 0.311 53.371 53.050 0.015 0.000 0.843 195 N CB -0.263 38.232 38.487 0.014 0.000 1.024 195 N HN 0.917 nan 8.380 nan 0.000 0.501 196 K N 0.503 120.913 120.400 0.017 0.000 2.095 196 K HA 0.535 4.879 4.320 0.040 0.000 0.252 196 K C -0.901 175.710 176.600 0.018 0.000 0.977 196 K CA -0.664 55.632 56.287 0.015 0.000 0.900 196 K CB 1.260 33.769 32.500 0.015 0.000 1.060 196 K HN -0.008 nan 8.250 nan 0.000 0.449 197 I N 1.047 121.624 120.570 0.012 0.000 2.647 197 I HA 0.244 4.438 4.170 0.040 0.000 0.295 197 I C -0.951 175.165 176.117 -0.002 0.000 1.078 197 I CA -0.769 60.540 61.300 0.016 0.000 1.048 197 I CB 2.513 40.520 38.000 0.012 0.000 1.239 197 I HN 0.620 nan 8.210 nan 0.000 0.421 198 S N 3.069 118.792 115.700 0.038 0.000 2.536 198 S HA 0.819 5.313 4.470 0.040 0.000 0.287 198 S C -0.534 174.086 174.600 0.033 0.000 1.101 198 S CA -0.722 57.480 58.200 0.004 0.000 0.950 198 S CB 2.010 65.275 63.200 0.109 0.000 1.056 198 S HN 0.720 nan 8.310 nan 0.000 0.481 199 A N 2.093 124.833 122.820 -0.133 0.000 2.303 199 A HA 0.875 5.219 4.320 0.040 0.000 0.317 199 A C -1.118 176.349 177.584 -0.196 0.000 1.149 199 A CA -0.394 51.614 52.037 -0.049 0.000 0.822 199 A CB 0.203 19.142 19.000 -0.103 0.000 1.131 199 A HN 0.648 nan 8.150 nan 0.000 0.493 200 F N 0.256 120.288 119.950 0.138 0.000 2.563 200 F HA 0.666 5.232 4.527 0.066 0.000 0.316 200 F C 0.854 176.786 175.800 0.219 0.000 1.076 200 F CA 0.135 58.256 58.000 0.201 0.000 0.921 200 F CB 2.757 41.973 39.000 0.360 0.000 1.209 200 F HN 0.831 nan 8.300 nan 0.000 0.462 201 G N 0.825 109.832 108.800 0.345 0.000 3.262 201 G HA2 0.621 4.605 3.960 0.040 0.000 0.229 201 G HA3 0.621 4.605 3.960 0.040 0.000 0.229 201 G C -3.097 171.995 174.900 0.320 0.000 1.280 201 G CA -1.910 43.352 45.100 0.271 0.000 0.951 201 G HN 0.256 nan 8.290 nan 0.000 0.589 202 P HA 0.221 nan 4.420 nan 0.000 0.265 202 P C -0.444 176.946 177.300 0.149 0.000 1.193 202 P CA 0.635 63.835 63.100 0.167 0.000 0.765 202 P CB 0.574 32.311 31.700 0.063 0.000 0.823 203 Q N -0.799 119.090 119.800 0.148 0.000 2.468 203 Q HA -0.223 4.141 4.340 0.040 0.000 0.256 203 Q C 0.306 176.386 176.000 0.133 0.000 0.984 203 Q CA 1.059 56.938 55.803 0.127 0.000 1.110 203 Q CB -1.994 26.805 28.738 0.102 0.000 1.527 203 Q HN 0.683 nan 8.270 nan 0.000 0.535 204 S N -0.524 115.282 115.700 0.177 0.000 2.652 204 S HA 0.355 4.850 4.470 0.040 0.000 0.267 204 S C 1.131 175.770 174.600 0.066 0.000 1.201 204 S CA -0.217 58.103 58.200 0.200 0.000 0.996 204 S CB 1.073 64.532 63.200 0.432 0.000 1.054 204 S HN 0.468 nan 8.310 nan 0.000 0.561 205 R N -0.686 119.748 120.500 -0.110 0.000 2.293 205 R HA -0.002 4.362 4.340 0.040 0.000 0.219 205 R C -0.017 176.031 176.300 -0.421 0.000 1.091 205 R CA 1.203 57.100 56.100 -0.340 0.000 1.004 205 R CB -0.675 29.265 30.300 -0.600 0.000 0.865 205 R HN 0.589 nan 8.270 nan 0.000 0.469 206 F N 0.187 120.163 119.950 0.044 0.000 2.668 206 F HA 0.422 4.962 4.527 0.021 0.000 0.301 206 F C 1.899 177.717 175.800 0.030 0.000 1.106 206 F CA -0.593 57.445 58.000 0.063 0.000 1.289 206 F CB 0.635 39.617 39.000 -0.029 0.000 1.006 206 F HN 0.054 nan 8.300 nan 0.000 0.535 207 G N 0.512 109.397 108.800 0.143 0.000 2.598 207 G HA2 -0.143 3.841 3.960 0.040 0.000 0.215 207 G HA3 -0.143 3.841 3.960 0.040 0.000 0.215 207 G C 1.782 176.686 174.900 0.006 0.000 1.131 207 G CA 0.354 45.527 45.100 0.121 0.000 0.785 207 G HN 0.134 nan 8.290 nan 0.000 0.539 208 I N 1.660 122.158 120.570 -0.121 0.000 2.147 208 I HA -0.260 3.934 4.170 0.040 0.000 0.245 208 I C 2.747 178.765 176.117 -0.166 0.000 1.059 208 I CA 1.067 62.224 61.300 -0.239 0.000 1.320 208 I CB -0.894 36.869 38.000 -0.395 0.000 1.021 208 I HN 0.240 nan 8.210 nan 0.000 0.415 209 I N -0.603 119.836 120.570 -0.218 0.000 2.264 209 I HA -0.316 3.878 4.170 0.040 0.000 0.248 209 I C 2.467 178.393 176.117 -0.319 0.000 1.111 209 I CA 1.311 62.369 61.300 -0.403 0.000 1.382 209 I CB -0.575 36.966 38.000 -0.764 0.000 1.060 209 I HN 0.322 nan 8.210 nan 0.000 0.418 210 H N 0.102 119.152 119.070 -0.034 0.000 2.418 210 H HA 0.033 4.616 4.556 0.044 0.000 0.300 210 H C 1.568 176.903 175.328 0.011 0.000 1.041 210 H CA 0.900 56.954 56.048 0.009 0.000 1.364 210 H CB -0.085 29.703 29.762 0.043 0.000 1.439 210 H HN 0.333 nan 8.280 nan 0.000 0.540 211 D N 0.251 120.722 120.400 0.120 0.000 2.240 211 D HA -0.019 4.645 4.640 0.040 0.000 0.206 211 D C 2.026 178.358 176.300 0.053 0.000 0.963 211 D CA 0.486 54.540 54.000 0.089 0.000 0.863 211 D CB 0.525 41.381 40.800 0.095 0.000 0.973 211 D HN 0.121 nan 8.370 nan 0.000 0.501 212 V N 0.655 120.572 119.914 0.005 0.000 2.788 212 V HA 0.032 4.176 4.120 0.040 0.000 0.241 212 V C 2.229 178.315 176.094 -0.014 0.000 1.083 212 V CA 0.546 62.845 62.300 -0.002 0.000 1.103 212 V CB 0.194 31.991 31.823 -0.042 0.000 0.800 212 V HN 0.056 nan 8.190 nan 0.000 0.476 213 L N 0.413 121.613 121.223 -0.039 0.000 2.529 213 L HA 0.399 4.763 4.340 0.040 0.000 0.223 213 L C 1.778 178.648 176.870 0.001 0.000 1.113 213 L CA 0.924 55.742 54.840 -0.037 0.000 0.861 213 L CB -0.240 41.770 42.059 -0.082 0.000 1.012 213 L HN 0.509 nan 8.230 nan 0.000 0.461 214 G N 1.069 109.887 108.800 0.030 0.000 2.148 214 G HA2 -0.295 3.689 3.960 0.040 0.000 0.254 214 G HA3 -0.295 3.689 3.960 0.040 0.000 0.254 214 G C 0.299 175.260 174.900 0.100 0.000 0.981 214 G CA -0.125 45.015 45.100 0.066 0.000 0.670 214 G HN 0.290 nan 8.290 nan 0.000 0.528 215 I N 1.282 121.918 120.570 0.110 0.000 2.598 215 I HA 0.081 4.275 4.170 0.040 0.000 0.284 215 I C 0.930 177.230 176.117 0.305 0.000 1.140 215 I CA -0.093 61.318 61.300 0.185 0.000 1.420 215 I CB 0.239 38.329 38.000 0.149 0.000 1.387 215 I HN 0.204 nan 8.210 nan 0.000 0.553 216 N N 3.951 122.789 118.700 0.230 0.000 2.467 216 N HA 0.481 5.245 4.740 0.040 0.000 0.262 216 N C -0.347 175.254 175.510 0.152 0.000 1.234 216 N CA -0.491 52.651 53.050 0.153 0.000 0.952 216 N CB 0.791 39.325 38.487 0.079 0.000 1.158 216 N HN 0.719 nan 8.380 nan 0.000 0.463 217 A N 0.422 123.198 122.820 -0.072 0.000 2.306 217 A HA 0.297 4.641 4.320 0.040 0.000 0.314 217 A C 1.327 178.887 177.584 -0.041 0.000 1.164 217 A CA -0.828 51.096 52.037 -0.189 0.000 0.822 217 A CB 0.410 19.104 19.000 -0.511 0.000 1.130 217 A HN 0.645 nan 8.150 nan 0.000 0.496 218 V N -0.569 119.355 119.914 0.016 0.000 2.427 218 V HA 0.014 4.158 4.120 0.040 0.000 0.248 218 V C 0.596 176.681 176.094 -0.016 0.000 1.051 218 V CA 2.036 64.334 62.300 -0.005 0.000 1.048 218 V CB -0.727 31.091 31.823 -0.008 0.000 0.666 218 V HN 0.789 nan 8.190 nan 0.000 0.456 219 D N -0.808 119.602 120.400 0.017 0.000 2.527 219 D HA 0.392 5.057 4.640 0.040 0.000 0.233 219 D C -1.033 175.278 176.300 0.019 0.000 1.063 219 D CA -0.607 53.417 54.000 0.040 0.000 0.880 219 D CB 1.967 42.859 40.800 0.153 0.000 1.457 219 D HN 0.242 nan 8.370 nan 0.000 0.475 220 E N 1.871 122.084 120.200 0.022 0.000 2.129 220 E HA 0.399 4.773 4.350 0.040 0.000 0.268 220 E C -0.767 175.848 176.600 0.025 0.000 0.900 220 E CA -0.748 55.659 56.400 0.012 0.000 0.755 220 E CB 1.236 30.937 29.700 0.001 0.000 1.117 220 E HN 0.507 nan 8.360 nan 0.000 0.410 221 N N -0.298 118.414 118.700 0.019 0.000 2.516 221 N HA 0.261 5.026 4.740 0.040 0.000 0.268 221 N C -0.015 175.495 175.510 -0.000 0.000 1.096 221 N CA -0.460 52.596 53.050 0.010 0.000 0.954 221 N CB 0.054 38.547 38.487 0.011 0.000 1.676 221 N HN 0.261 nan 8.380 nan 0.000 0.490 222 I N -0.560 120.005 120.570 -0.008 0.000 3.045 222 I HA 0.492 4.686 4.170 0.040 0.000 0.288 222 I C 1.435 177.549 176.117 -0.005 0.000 1.238 222 I CA 0.115 61.414 61.300 -0.002 0.000 1.396 222 I CB -1.175 36.821 38.000 -0.006 0.000 1.355 222 I HN 1.032 nan 8.210 nan 0.000 0.601 229 K N 0.664 120.780 120.400 -0.474 0.000 2.450 229 K HA 0.554 4.898 4.320 0.040 0.000 0.257 229 K C -0.111 176.329 176.600 -0.267 0.000 0.953 229 K CA -0.414 55.695 56.287 -0.297 0.000 0.844 229 K CB 1.492 33.822 32.500 -0.284 0.000 1.103 229 K HN 0.530 nan 8.250 nan 0.000 0.429 230 S N 5.746 121.330 115.700 -0.192 0.000 2.515 230 S HA 0.194 4.689 4.470 0.040 0.000 0.285 230 S C 0.257 174.722 174.600 -0.226 0.000 1.265 230 S CA -0.415 57.691 58.200 -0.156 0.000 1.079 230 S CB -0.473 62.669 63.200 -0.095 0.000 0.877 230 S HN 0.554 nan 8.310 nan 0.000 0.493 231 I N 2.211 122.645 120.570 -0.227 0.000 3.322 231 I HA 0.755 4.949 4.170 0.040 0.000 0.313 231 I C -0.619 175.441 176.117 -0.094 0.000 1.129 231 I CA -1.323 59.810 61.300 -0.278 0.000 0.963 231 I CB 2.153 39.800 38.000 -0.589 0.000 1.273 231 I HN 0.616 nan 8.210 nan 0.000 0.473 232 N N -0.059 118.634 118.700 -0.011 0.000 3.229 232 N HA 0.351 5.115 4.740 0.040 0.000 0.315 232 N C -0.187 175.385 175.510 0.104 0.000 1.520 232 N CA -0.773 52.302 53.050 0.043 0.000 0.769 232 N CB 1.008 39.517 38.487 0.038 0.000 1.766 232 N HN 0.555 nan 8.380 nan 0.000 0.618 233 S N -0.667 115.079 115.700 0.076 0.000 2.481 233 S HA -0.016 4.478 4.470 0.040 0.000 0.231 233 S C 0.953 175.598 174.600 0.075 0.000 0.996 233 S CA 0.752 58.996 58.200 0.073 0.000 0.942 233 S CB -0.289 62.937 63.200 0.043 0.000 0.768 233 S HN 0.586 nan 8.310 nan 0.000 0.520 234 E N 0.328 120.579 120.200 0.084 0.000 2.158 234 E HA 0.042 4.416 4.350 0.040 0.000 0.191 234 E C 1.485 178.131 176.600 0.078 0.000 0.982 234 E CA 0.468 56.905 56.400 0.062 0.000 0.823 234 E CB -0.178 29.554 29.700 0.053 0.000 0.766 234 E HN 0.567 nan 8.360 nan 0.000 0.468 235 F N 1.124 121.069 119.950 -0.009 0.000 2.102 235 F HA -0.169 4.382 4.527 0.040 0.000 0.298 235 F C 1.809 177.602 175.800 -0.012 0.000 1.105 235 F CA 1.380 59.374 58.000 -0.010 0.000 1.239 235 F CB -0.037 38.958 39.000 -0.008 0.000 0.991 235 F HN -0.073 nan 8.300 nan 0.000 0.474 236 I N -0.116 120.595 120.570 0.235 0.000 2.335 236 I HA -0.284 3.911 4.170 0.040 0.000 0.251 236 I C 2.211 178.299 176.117 -0.047 0.000 1.129 236 I CA 0.918 62.278 61.300 0.100 0.000 1.402 236 I CB -0.478 37.593 38.000 0.119 0.000 1.069 236 I HN 0.293 nan 8.210 nan 0.000 0.424 237 L N 1.264 122.459 121.223 -0.047 0.000 2.068 237 L HA -0.162 4.202 4.340 0.040 0.000 0.204 237 L C 2.492 179.295 176.870 -0.111 0.000 1.076 237 L CA 1.984 56.785 54.840 -0.066 0.000 0.753 237 L CB -0.668 41.369 42.059 -0.037 0.000 0.910 237 L HN 0.297 nan 8.230 nan 0.000 0.439 238 E N -0.754 119.359 120.200 -0.145 0.000 2.265 238 E HA -0.214 4.160 4.350 0.040 0.000 0.196 238 E C 1.766 178.232 176.600 -0.224 0.000 0.996 238 E CA 1.353 57.651 56.400 -0.170 0.000 0.832 238 E CB -0.152 29.445 29.700 -0.171 0.000 0.756 238 E HN 0.309 nan 8.360 nan 0.000 0.491 239 K N 0.241 120.458 120.400 -0.305 0.000 2.067 239 K HA -0.017 4.327 4.320 0.040 0.000 0.203 239 K C 0.554 177.056 176.600 -0.164 0.000 1.048 239 K CA 0.855 56.973 56.287 -0.282 0.000 0.954 239 K CB -0.413 31.852 32.500 -0.392 0.000 0.737 239 K HN 0.217 nan 8.250 nan 0.000 0.444 240 N N 0.897 119.515 118.700 -0.136 0.000 2.681 240 N HA -0.093 4.671 4.740 0.040 0.000 0.259 240 N C -2.747 172.701 175.510 -0.103 0.000 1.066 240 N CA 0.128 53.116 53.050 -0.103 0.000 0.717 240 N CB -0.598 37.832 38.487 -0.095 0.000 0.885 240 N HN 0.098 nan 8.380 nan 0.000 0.547 241 P HA 0.147 nan 4.420 nan 0.000 0.272 241 P C 0.208 177.406 177.300 -0.170 0.000 1.230 241 P CA -0.062 62.975 63.100 -0.104 0.000 0.788 241 P CB 0.691 32.360 31.700 -0.053 0.000 0.949 242 D N -0.266 119.967 120.400 -0.279 0.000 2.249 242 D HA -0.029 4.635 4.640 0.040 0.000 0.205 242 D C 0.023 175.970 176.300 -0.588 0.000 0.962 242 D CA 1.677 55.388 54.000 -0.480 0.000 0.860 242 D CB 0.066 40.444 40.800 -0.704 0.000 0.955 242 D HN 0.415 nan 8.370 nan 0.000 0.505 243 Y N -0.217 119.996 120.300 -0.145 0.000 2.477 243 Y HA 0.499 5.074 4.550 0.043 0.000 0.347 243 Y C -0.055 175.650 175.900 -0.325 0.000 0.981 243 Y CA -1.030 56.874 58.100 -0.326 0.000 1.033 243 Y CB 1.720 39.903 38.460 -0.462 0.000 1.245 243 Y HN -0.297 nan 8.280 nan 0.000 0.455 244 I N 3.771 124.161 120.570 -0.299 0.000 2.439 244 I HA 0.323 4.517 4.170 0.040 0.000 0.283 244 I C -1.357 174.460 176.117 -0.500 0.000 1.023 244 I CA -0.540 60.600 61.300 -0.266 0.000 1.100 244 I CB 0.955 38.837 38.000 -0.196 0.000 1.238 244 I HN 0.367 nan 8.210 nan 0.000 0.445 245 F N 5.817 125.647 119.950 -0.201 0.000 2.411 245 F HA 0.455 5.012 4.527 0.049 0.000 0.350 245 F C 0.214 175.787 175.800 -0.377 0.000 1.114 245 F CA -0.672 57.120 58.000 -0.347 0.000 1.135 245 F CB 1.424 40.176 39.000 -0.414 0.000 1.120 245 F HN 0.032 nan 8.300 nan 0.000 0.495 246 V N 4.686 124.424 119.914 -0.293 0.000 2.444 246 V HA 0.419 4.563 4.120 0.040 0.000 0.294 246 V C -0.561 175.365 176.094 -0.281 0.000 1.022 246 V CA -0.865 61.255 62.300 -0.299 0.000 0.850 246 V CB 1.705 33.271 31.823 -0.429 0.000 0.992 246 V HN 0.457 nan 8.190 nan 0.000 0.426 247 V N 3.324 123.044 119.914 -0.324 0.000 2.347 247 V HA 0.366 4.510 4.120 0.040 0.000 0.280 247 V C -0.255 175.728 176.094 -0.186 0.000 1.021 247 V CA -0.451 61.663 62.300 -0.310 0.000 0.847 247 V CB 1.637 33.106 31.823 -0.590 0.000 0.990 247 V HN 0.875 nan 8.190 nan 0.000 0.444 248 D N 3.717 124.067 120.400 -0.084 0.000 2.428 248 D HA 0.207 4.871 4.640 0.040 0.000 0.221 248 D C 1.153 177.385 176.300 -0.113 0.000 1.123 248 D CA -0.223 53.744 54.000 -0.056 0.000 0.869 248 D CB 0.822 41.636 40.800 0.024 0.000 1.032 248 D HN 0.450 nan 8.370 nan 0.000 0.506 249 R N 3.037 123.413 120.500 -0.207 0.000 2.148 249 R HA -0.098 4.266 4.340 0.040 0.000 0.227 249 R C 1.129 177.374 176.300 -0.092 0.000 1.103 249 R CA 1.149 57.077 56.100 -0.287 0.000 0.983 249 R CB 0.110 30.212 30.300 -0.329 0.000 0.874 249 R HN 0.440 nan 8.270 nan 0.000 0.451 250 N N -0.609 118.064 118.700 -0.045 0.000 2.205 250 N HA -0.176 4.588 4.740 0.040 0.000 0.186 250 N C 1.550 177.067 175.510 0.011 0.000 1.015 250 N CA 1.467 54.513 53.050 -0.007 0.000 0.862 250 N CB 0.034 38.520 38.487 -0.002 0.000 0.986 250 N HN -0.008 nan 8.380 nan 0.000 0.429 251 V N 1.126 121.049 119.914 0.014 0.000 2.223 251 V HA -0.226 3.918 4.120 0.040 0.000 0.244 251 V C 2.025 178.150 176.094 0.051 0.000 1.045 251 V CA 1.605 63.924 62.300 0.032 0.000 1.000 251 V CB -0.596 31.253 31.823 0.043 0.000 0.635 251 V HN 0.255 nan 8.190 nan 0.000 0.445 252 I N -0.082 120.532 120.570 0.074 0.000 2.194 252 I HA -0.276 3.918 4.170 0.040 0.000 0.246 252 I C 2.233 178.405 176.117 0.091 0.000 1.093 252 I CA 1.681 63.046 61.300 0.107 0.000 1.355 252 I CB -0.465 37.649 38.000 0.190 0.000 1.046 252 I HN 0.230 nan 8.210 nan 0.000 0.413 253 L N 0.586 121.855 121.223 0.077 0.000 2.456 253 L HA -0.017 4.347 4.340 0.040 0.000 0.224 253 L C 1.668 178.566 176.870 0.048 0.000 1.148 253 L CA 0.771 55.650 54.840 0.066 0.000 0.825 253 L CB -0.998 41.093 42.059 0.055 0.000 0.937 253 L HN 0.610 nan 8.230 nan 0.000 0.450 254 G N 0.036 108.861 108.800 0.041 0.000 2.160 254 G HA2 -0.263 3.721 3.960 0.040 0.000 0.251 254 G HA3 -0.263 3.721 3.960 0.040 0.000 0.251 254 G C 0.076 174.991 174.900 0.025 0.000 1.008 254 G CA 0.077 45.197 45.100 0.032 0.000 0.724 254 G HN 0.380 nan 8.290 nan 0.000 0.514 255 N N -0.404 118.310 118.700 0.023 0.000 2.424 255 N HA 0.438 5.202 4.740 0.040 0.000 0.257 255 N C 1.375 176.892 175.510 0.012 0.000 1.250 255 N CA 0.182 53.242 53.050 0.017 0.000 0.946 255 N CB 0.679 39.175 38.487 0.016 0.000 1.175 255 N HN 0.087 nan 8.380 nan 0.000 0.477 256 K N -0.345 120.060 120.400 0.009 0.000 2.166 256 K HA 0.011 4.355 4.320 0.040 0.000 0.201 256 K C 0.528 177.129 176.600 0.001 0.000 1.052 256 K CA 0.556 56.846 56.287 0.005 0.000 0.969 256 K CB -0.417 32.086 32.500 0.005 0.000 0.761 256 K HN 0.719 nan 8.250 nan 0.000 0.459 257 E N 1.127 121.328 120.200 0.002 0.000 2.374 257 E HA 0.200 4.574 4.350 0.040 0.000 0.260 257 E C -0.282 176.316 176.600 -0.003 0.000 1.101 257 E CA -0.252 56.148 56.400 -0.000 0.000 0.907 257 E CB 0.646 30.349 29.700 0.004 0.000 1.014 257 E HN -0.087 nan 8.360 nan 0.000 0.427 258 R N -0.045 120.450 120.500 -0.009 0.000 2.837 258 R HA 0.441 4.805 4.340 0.040 0.000 0.271 258 R C 0.514 176.814 176.300 0.001 0.000 0.993 258 R CA -0.386 55.704 56.100 -0.017 0.000 0.931 258 R CB 1.520 31.790 30.300 -0.050 0.000 1.206 258 R HN 0.712 nan 8.270 nan 0.000 0.474 259 A N 1.245 124.082 122.820 0.028 0.000 1.969 259 A HA -0.186 4.158 4.320 0.040 0.000 0.218 259 A C 1.612 179.278 177.584 0.136 0.000 1.169 259 A CA 1.442 53.550 52.037 0.120 0.000 0.635 259 A CB -0.124 19.025 19.000 0.248 0.000 0.810 259 A HN 0.639 nan 8.150 nan 0.000 0.445 260 Q N -0.181 119.595 119.800 -0.039 0.000 2.084 260 Q HA -0.045 4.319 4.340 0.040 0.000 0.202 260 Q C 2.155 178.148 176.000 -0.010 0.000 0.978 260 Q CA 1.734 57.476 55.803 -0.102 0.000 0.844 260 Q CB -0.884 27.665 28.738 -0.314 0.000 0.898 260 Q HN 0.619 nan 8.270 nan 0.000 0.426 261 G N 0.347 109.135 108.800 -0.020 0.000 2.440 261 G HA2 -0.227 3.757 3.960 0.040 0.000 0.218 261 G HA3 -0.227 3.757 3.960 0.040 0.000 0.218 261 G C 1.404 176.314 174.900 0.017 0.000 1.154 261 G CA 0.950 46.048 45.100 -0.003 0.000 0.767 261 G HN 0.326 nan 8.290 nan 0.000 0.552 262 I N 0.273 120.861 120.570 0.030 0.000 2.252 262 I HA -0.037 4.157 4.170 0.040 0.000 0.245 262 I C 2.153 178.296 176.117 0.044 0.000 1.102 262 I CA 0.730 62.051 61.300 0.035 0.000 1.385 262 I CB -0.119 37.904 38.000 0.037 0.000 1.064 262 I HN 0.056 nan 8.210 nan 0.000 0.414 263 L N 0.241 121.505 121.223 0.068 0.000 2.627 263 L HA 0.013 4.377 4.340 0.040 0.000 0.233 263 L C 0.303 177.207 176.870 0.057 0.000 1.144 263 L CA 0.110 54.990 54.840 0.067 0.000 0.892 263 L CB -0.462 41.654 42.059 0.097 0.000 1.039 263 L HN 0.122 nan 8.230 nan 0.000 0.442 264 D N 1.453 121.880 120.400 0.045 0.000 2.767 264 D HA 0.109 4.773 4.640 0.040 0.000 0.241 264 D C -0.193 176.119 176.300 0.019 0.000 1.187 264 D CA -0.231 53.786 54.000 0.030 0.000 0.999 264 D CB -0.106 40.706 40.800 0.020 0.000 1.042 264 D HN 0.370 nan 8.370 nan 0.000 0.510 265 N N -1.031 117.680 118.700 0.019 0.000 2.509 265 N HA 0.525 5.289 4.740 0.040 0.000 0.280 265 N C 0.499 176.014 175.510 0.009 0.000 1.306 265 N CA -0.905 52.153 53.050 0.013 0.000 0.782 265 N CB 1.100 39.596 38.487 0.015 0.000 1.493 265 N HN -0.123 nan 8.380 nan 0.000 0.498 266 A N -0.159 122.665 122.820 0.006 0.000 2.119 266 A HA 0.081 4.425 4.320 0.040 0.000 0.217 266 A C 1.559 179.143 177.584 -0.000 0.000 1.153 266 A CA 0.655 52.693 52.037 0.002 0.000 0.692 266 A CB -0.920 18.081 19.000 0.001 0.000 0.799 266 A HN 0.649 nan 8.150 nan 0.000 0.458 267 L N -1.060 120.165 121.223 0.003 0.000 2.068 267 L HA -0.084 4.280 4.340 0.040 0.000 0.204 267 L C 2.416 179.285 176.870 -0.003 0.000 1.076 267 L CA 0.848 55.688 54.840 0.001 0.000 0.753 267 L CB -0.441 41.624 42.059 0.009 0.000 0.910 267 L HN 0.207 nan 8.230 nan 0.000 0.439 268 V N 0.079 119.995 119.914 0.002 0.000 2.515 268 V HA -0.205 3.940 4.120 0.040 0.000 0.250 268 V C 2.707 178.794 176.094 -0.010 0.000 1.058 268 V CA 1.474 63.773 62.300 -0.003 0.000 1.064 268 V CB -0.894 30.932 31.823 0.006 0.000 0.675 268 V HN 0.451 nan 8.190 nan 0.000 0.461 269 A N -0.129 122.688 122.820 -0.005 0.000 2.024 269 A HA -0.245 4.099 4.320 0.040 0.000 0.220 269 A C 2.232 179.806 177.584 -0.016 0.000 1.164 269 A CA 1.856 53.888 52.037 -0.008 0.000 0.643 269 A CB -0.404 18.593 19.000 -0.004 0.000 0.806 269 A HN 0.559 nan 8.150 nan 0.000 0.451 270 K N 0.041 120.430 120.400 -0.019 0.000 2.418 270 K HA 0.008 4.352 4.320 0.040 0.000 0.195 270 K C 0.584 177.163 176.600 -0.035 0.000 1.035 270 K CA 0.677 56.949 56.287 -0.025 0.000 1.003 270 K CB -0.076 32.410 32.500 -0.023 0.000 0.793 270 K HN 0.668 nan 8.250 nan 0.000 0.494 271 T N -1.038 113.492 114.554 -0.039 0.000 2.918 271 T HA 0.107 4.481 4.350 0.040 0.000 0.302 271 T C 0.875 175.538 174.700 -0.062 0.000 1.045 271 T CA -0.482 61.585 62.100 -0.055 0.000 1.114 271 T CB 1.287 70.120 68.868 -0.059 0.000 0.965 271 T HN -0.003 nan 8.240 nan 0.000 0.540 272 K N 1.672 122.026 120.400 -0.076 0.000 2.107 272 K HA -0.244 4.100 4.320 0.040 0.000 0.211 272 K C 2.542 179.083 176.600 -0.098 0.000 1.049 272 K CA 1.703 57.937 56.287 -0.090 0.000 0.927 272 K CB -0.682 31.748 32.500 -0.117 0.000 0.714 272 K HN 0.792 nan 8.250 nan 0.000 0.452 273 A N 1.146 123.901 122.820 -0.109 0.000 1.930 273 A HA -0.076 4.268 4.320 0.040 0.000 0.217 273 A C 2.337 179.876 177.584 -0.075 0.000 1.175 273 A CA 1.743 53.715 52.037 -0.108 0.000 0.627 273 A CB -0.569 18.358 19.000 -0.122 0.000 0.815 273 A HN 0.359 nan 8.150 nan 0.000 0.443 274 A N -0.868 121.916 122.820 -0.060 0.000 1.854 274 A HA -0.159 4.186 4.320 0.040 0.000 0.214 274 A C 2.083 179.649 177.584 -0.029 0.000 1.192 274 A CA 1.568 53.583 52.037 -0.037 0.000 0.611 274 A CB -0.630 18.353 19.000 -0.028 0.000 0.832 274 A HN 0.557 nan 8.150 nan 0.000 0.442 275 Q N -0.484 119.295 119.800 -0.034 0.000 2.297 275 Q HA -0.147 4.217 4.340 0.040 0.000 0.208 275 Q C 0.693 176.677 176.000 -0.027 0.000 0.981 275 Q CA 1.596 57.382 55.803 -0.029 0.000 0.876 275 Q CB -0.166 28.552 28.738 -0.032 0.000 0.921 275 Q HN 0.811 nan 8.270 nan 0.000 0.446 276 N N -0.464 118.216 118.700 -0.033 0.000 2.187 276 N HA 0.061 4.825 4.740 0.040 0.000 0.212 276 N C -0.922 174.580 175.510 -0.014 0.000 1.152 276 N CA -0.133 52.903 53.050 -0.024 0.000 0.872 276 N CB 0.804 39.270 38.487 -0.034 0.000 1.025 276 N HN -0.091 nan 8.380 nan 0.000 0.514 277 K N 0.443 120.833 120.400 -0.017 0.000 3.071 277 K HA -0.161 4.183 4.320 0.040 0.000 0.265 277 K C -0.590 175.997 176.600 -0.022 0.000 1.060 277 K CA 0.625 56.906 56.287 -0.010 0.000 0.767 277 K CB -1.273 31.227 32.500 0.001 0.000 1.241 277 K HN 0.258 nan 8.250 nan 0.000 0.486 278 K N 0.476 120.853 120.400 -0.039 0.000 2.981 278 K HA 0.340 4.684 4.320 0.040 0.000 0.213 278 K C 0.427 176.929 176.600 -0.164 0.000 1.154 278 K CA -0.180 56.077 56.287 -0.049 0.000 1.111 278 K CB 0.286 32.842 32.500 0.093 0.000 0.975 278 K HN 0.267 nan 8.250 nan 0.000 0.462 279 I N 1.961 122.422 120.570 -0.181 0.000 2.306 279 I HA 0.254 4.448 4.170 0.040 0.000 0.288 279 I C -0.276 175.592 176.117 -0.415 0.000 1.036 279 I CA -0.830 60.279 61.300 -0.318 0.000 1.221 279 I CB 0.576 38.431 38.000 -0.241 0.000 1.385 279 I HN -0.107 nan 8.210 nan 0.000 0.472 280 I N 7.173 127.421 120.570 -0.536 0.000 2.330 280 I HA 0.197 4.391 4.170 0.040 0.000 0.289 280 I C -0.600 175.246 176.117 -0.451 0.000 1.001 280 I CA -0.272 60.798 61.300 -0.383 0.000 1.193 280 I CB 0.645 38.447 38.000 -0.329 0.000 1.345 280 I HN 0.282 nan 8.210 nan 0.000 0.461 281 Y N 6.734 126.976 120.300 -0.096 0.000 2.539 281 Y HA 0.338 4.910 4.550 0.037 0.000 0.352 281 Y C 0.212 176.062 175.900 -0.083 0.000 1.004 281 Y CA -0.265 57.784 58.100 -0.086 0.000 1.278 281 Y CB 0.117 38.544 38.460 -0.055 0.000 1.136 281 Y HN 0.341 nan 8.280 nan 0.000 0.528 282 L N 3.272 124.445 121.223 -0.083 0.000 2.395 282 L HA 0.173 4.538 4.340 0.040 0.000 0.269 282 L C 0.438 177.351 176.870 0.070 0.000 1.133 282 L CA -0.680 54.069 54.840 -0.151 0.000 0.812 282 L CB 0.621 42.261 42.059 -0.699 0.000 1.125 282 L HN 0.530 nan 8.230 nan 0.000 0.452 283 D N 3.918 124.473 120.400 0.259 0.000 2.363 283 D HA 0.047 4.712 4.640 0.040 0.000 0.263 283 D C -1.674 174.896 176.300 0.450 0.000 1.258 283 D CA -1.539 52.674 54.000 0.355 0.000 0.907 283 D CB 1.476 42.543 40.800 0.445 0.000 1.107 283 D HN 0.209 nan 8.370 nan 0.000 0.495 284 P HA -0.090 nan 4.420 nan 0.000 0.220 284 P C 0.892 178.401 177.300 0.348 0.000 1.148 284 P CA 0.858 64.146 63.100 0.313 0.000 0.803 284 P CB 0.333 32.148 31.700 0.193 0.000 0.782 285 E N -1.714 118.653 120.200 0.278 0.000 2.153 285 E HA -0.184 4.190 4.350 0.040 0.000 0.194 285 E C 1.624 178.294 176.600 0.116 0.000 0.988 285 E CA 1.036 57.543 56.400 0.177 0.000 0.811 285 E CB -0.404 29.359 29.700 0.106 0.000 0.746 285 E HN 0.392 nan 8.360 nan 0.000 0.466 286 Y N -1.407 118.977 120.300 0.140 0.000 2.201 286 Y HA -0.120 4.436 4.550 0.010 0.000 0.292 286 Y C 1.825 177.681 175.900 -0.073 0.000 1.119 286 Y CA 0.827 58.891 58.100 -0.060 0.000 1.127 286 Y CB -0.292 38.014 38.460 -0.256 0.000 1.019 286 Y HN 0.087 nan 8.280 nan 0.000 0.514 287 W N -2.609 118.858 121.300 0.279 0.000 2.523 287 W HA -0.073 4.660 4.660 0.122 0.000 0.278 287 W C 2.049 178.810 176.519 0.404 0.000 1.236 287 W CA 0.980 58.485 57.345 0.266 0.000 1.306 287 W CB -0.446 29.109 29.460 0.157 0.000 1.101 287 W HN 0.029 nan 8.180 nan 0.000 0.577 288 Y N -0.881 119.669 120.300 0.417 0.000 2.500 288 Y HA 0.197 4.786 4.550 0.065 0.000 0.284 288 Y C 1.924 177.927 175.900 0.172 0.000 1.118 288 Y CA 1.095 59.392 58.100 0.328 0.000 1.241 288 Y CB -0.314 38.319 38.460 0.288 0.000 1.171 288 Y HN -0.249 nan 8.280 nan 0.000 0.540 289 L N -0.959 120.347 121.223 0.138 0.000 2.121 289 L HA 0.079 4.443 4.340 0.040 0.000 0.200 289 L C 2.538 179.409 176.870 0.003 0.000 1.077 289 L CA 1.060 55.910 54.840 0.018 0.000 0.766 289 L CB -0.751 41.348 42.059 0.067 0.000 0.931 289 L HN 0.160 nan 8.230 nan 0.000 0.452 290 A N -1.022 121.831 122.820 0.055 0.000 1.970 290 A HA -0.092 4.253 4.320 0.040 0.000 0.216 290 A C 1.515 179.123 177.584 0.039 0.000 1.170 290 A CA 0.988 53.058 52.037 0.055 0.000 0.645 290 A CB -0.210 18.870 19.000 0.133 0.000 0.816 290 A HN 0.441 nan 8.150 nan 0.000 0.447 291 S N -2.611 113.111 115.700 0.036 0.000 3.521 291 S HA -0.130 4.364 4.470 0.040 0.000 0.328 291 S C 1.374 175.990 174.600 0.027 0.000 1.165 291 S CA 1.161 59.375 58.200 0.024 0.000 0.941 291 S CB -2.190 61.009 63.200 -0.001 0.000 0.951 291 S HN 2.416 nan 8.310 nan 0.000 0.539 292 G N 0.733 109.528 108.800 -0.008 0.000 2.136 292 G HA2 -0.339 3.645 3.960 0.040 0.000 0.242 292 G HA3 -0.339 3.645 3.960 0.040 0.000 0.242 292 G C 0.095 175.175 174.900 0.299 0.000 0.989 292 G CA 0.404 45.527 45.100 0.039 0.000 0.682 292 G HN 0.719 nan 8.290 nan 0.000 0.522 293 N N 0.600 119.449 118.700 0.249 0.000 2.327 293 N HA 0.468 5.233 4.740 0.040 0.000 0.231 293 N C 0.792 176.434 175.510 0.221 0.000 1.130 293 N CA 1.078 54.283 53.050 0.258 0.000 0.845 293 N CB -0.043 38.500 38.487 0.094 0.000 1.073 293 N HN 0.807 nan 8.380 nan 0.000 0.496 294 G N -1.172 107.827 108.800 0.333 0.000 2.672 294 G HA2 0.351 4.336 3.960 0.040 0.000 0.292 294 G HA3 0.351 4.336 3.960 0.040 0.000 0.292 294 G C 0.492 175.620 174.900 0.381 0.000 1.375 294 G CA -0.604 44.661 45.100 0.274 0.000 0.890 294 G HN 0.156 nan 8.290 nan 0.000 0.476 295 L N -0.113 121.271 121.223 0.269 0.000 2.017 295 L HA -0.051 4.313 4.340 0.040 0.000 0.208 295 L C 2.846 179.831 176.870 0.190 0.000 1.073 295 L CA 1.411 56.408 54.840 0.262 0.000 0.745 295 L CB -0.232 41.918 42.059 0.152 0.000 0.894 295 L HN 0.682 nan 8.230 nan 0.000 0.432 296 E N 0.010 120.323 120.200 0.188 0.000 2.017 296 E HA -0.203 4.171 4.350 0.040 0.000 0.193 296 E C 2.290 178.978 176.600 0.147 0.000 0.997 296 E CA 1.685 58.194 56.400 0.182 0.000 0.804 296 E CB -0.240 29.623 29.700 0.272 0.000 0.757 296 E HN 0.529 nan 8.360 nan 0.000 0.448 297 S N 1.697 117.510 115.700 0.188 0.000 2.359 297 S HA -0.202 4.293 4.470 0.040 0.000 0.224 297 S C 2.150 176.722 174.600 -0.047 0.000 1.035 297 S CA 1.094 59.363 58.200 0.116 0.000 1.018 297 S CB -0.554 62.742 63.200 0.161 0.000 0.876 297 S HN 0.147 nan 8.310 nan 0.000 0.448 298 L N 2.005 123.212 121.223 -0.027 0.000 1.989 298 L HA 0.015 4.379 4.340 0.040 0.000 0.211 298 L C 2.584 179.344 176.870 -0.182 0.000 1.071 298 L CA 2.156 56.895 54.840 -0.168 0.000 0.749 298 L CB -1.016 40.894 42.059 -0.247 0.000 0.890 298 L HN 0.387 nan 8.230 nan 0.000 0.431 299 K N -1.517 118.825 120.400 -0.097 0.000 2.074 299 K HA -0.194 4.151 4.320 0.040 0.000 0.209 299 K C 1.853 178.375 176.600 -0.131 0.000 1.048 299 K CA 2.116 58.351 56.287 -0.086 0.000 0.926 299 K CB -0.223 32.262 32.500 -0.025 0.000 0.713 299 K HN 0.440 nan 8.250 nan 0.000 0.444 300 T N 1.002 115.453 114.554 -0.172 0.000 2.777 300 T HA -0.118 4.256 4.350 0.040 0.000 0.266 300 T C 1.792 176.280 174.700 -0.354 0.000 1.040 300 T CA 1.613 63.545 62.100 -0.280 0.000 1.141 300 T CB -0.100 68.527 68.868 -0.401 0.000 0.868 300 T HN 0.237 nan 8.240 nan 0.000 0.444 301 M N 0.226 119.582 119.600 -0.407 0.000 2.132 301 M HA 0.043 4.547 4.480 0.040 0.000 0.263 301 M C 2.170 178.391 176.300 -0.131 0.000 1.065 301 M CA 1.483 56.572 55.300 -0.352 0.000 1.122 301 M CB -0.547 31.596 32.600 -0.762 0.000 1.365 301 M HN 0.181 nan 8.290 nan 0.000 0.411 302 I N 0.286 120.754 120.570 -0.171 0.000 2.163 302 I HA -0.316 3.878 4.170 0.040 0.000 0.243 302 I C 2.204 178.278 176.117 -0.073 0.000 1.085 302 I CA 1.357 62.593 61.300 -0.106 0.000 1.347 302 I CB -0.353 37.579 38.000 -0.113 0.000 1.044 302 I HN 0.279 nan 8.210 nan 0.000 0.408 303 L N 0.115 121.287 121.223 -0.085 0.000 2.131 303 L HA -0.216 4.149 4.340 0.040 0.000 0.210 303 L C 2.537 179.375 176.870 -0.053 0.000 1.092 303 L CA 1.275 56.075 54.840 -0.067 0.000 0.759 303 L CB -0.568 41.447 42.059 -0.073 0.000 0.903 303 L HN 0.339 nan 8.230 nan 0.000 0.435 304 E N 0.586 120.755 120.200 -0.052 0.000 2.106 304 E HA -0.212 4.163 4.350 0.040 0.000 0.192 304 E C 2.250 178.859 176.600 0.015 0.000 0.984 304 E CA 0.954 57.347 56.400 -0.012 0.000 0.806 304 E CB 0.234 29.951 29.700 0.029 0.000 0.750 304 E HN 0.340 nan 8.360 nan 0.000 0.458 305 I N 1.311 121.890 120.570 0.015 0.000 2.286 305 I HA -0.199 3.995 4.170 0.040 0.000 0.245 305 I C 2.475 178.568 176.117 -0.040 0.000 1.104 305 I CA 1.138 62.419 61.300 -0.031 0.000 1.397 305 I CB -1.043 36.882 38.000 -0.125 0.000 1.072 305 I HN 0.152 nan 8.210 nan 0.000 0.417 306 K N 1.213 121.587 120.400 -0.043 0.000 2.032 306 K HA -0.200 4.145 4.320 0.040 0.000 0.209 306 K C 1.819 178.396 176.600 -0.037 0.000 1.048 306 K CA 1.617 57.879 56.287 -0.042 0.000 0.927 306 K CB 0.011 32.489 32.500 -0.037 0.000 0.712 306 K HN 0.266 nan 8.250 nan 0.000 0.441 307 N N 0.011 118.693 118.700 -0.030 0.000 2.396 307 N HA -0.079 4.686 4.740 0.040 0.000 0.180 307 N C 1.413 176.904 175.510 -0.032 0.000 1.028 307 N CA 1.022 54.056 53.050 -0.025 0.000 0.893 307 N CB 0.109 38.584 38.487 -0.020 0.000 0.967 307 N HN 0.292 nan 8.380 nan 0.000 0.440 308 A N 0.529 123.326 122.820 -0.039 0.000 1.935 308 A HA -0.009 4.335 4.320 0.040 0.000 0.214 308 A C 2.249 179.741 177.584 -0.152 0.000 1.178 308 A CA 1.028 53.023 52.037 -0.070 0.000 0.640 308 A CB -0.380 18.601 19.000 -0.032 0.000 0.825 308 A HN 0.173 nan 8.150 nan 0.000 0.447 309 V N -1.884 117.919 119.914 -0.185 0.000 3.235 309 V HA 0.127 4.271 4.120 0.040 0.000 0.259 309 V C 1.084 177.128 176.094 -0.083 0.000 1.133 309 V CA 1.100 63.215 62.300 -0.307 0.000 1.128 309 V CB -0.963 30.662 31.823 -0.329 0.000 0.757 309 V HN 0.347 nan 8.190 nan 0.000 0.469 310 K N 0.000 120.372 120.400 -0.047 0.000 2.780 310 K HA 0.000 4.344 4.320 0.040 0.000 0.191 310 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 310 K CB 0.000 32.493 32.500 -0.012 0.000 1.064 310 K HN 0.000 nan 8.250 nan 0.000 0.543