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 2pt9_1_A DATA FIRST_RESID 41 DATA SEQUENCE KKWFSEFSIM WPGQAFSLKI KKILYETKSK YQNVLVFEST TYGKVLVLDG DATA SEQUENCE VIQLTEKDEF AYHEMMTHVP MTVSKEPKNV LVVGGGDGGI IRELCKYKSV DATA SEQUENCE ENIDICEIDE TVIEVSKIYF KNISCGYEDK RVNVFIEDAS KFLENVTNTY DATA SEQUENCE DVIIVDSSDP IGPAETLFNQ NFYEKIYNAL KPNGYCVAQC ESLWIHVGTI DATA SEQUENCE KNMIGYAKKL FKKVEYANIS IPTYPCGCIG ILCCSKTDTG LTKPNKKLES DATA SEQUENCE KEFADLKYYN YENHSAAFKL PAFLLKEIEN I 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 41 K HA 0.000 nan 4.320 nan 0.000 0.191 41 K C 0.000 176.606 176.600 0.009 0.000 0.988 41 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 41 K CB 0.000 32.443 32.500 -0.096 0.000 1.064 42 K N 0.570 120.955 120.400 -0.025 0.000 2.209 42 K HA 0.460 4.740 4.320 -0.066 0.000 0.238 42 K C -1.029 175.552 176.600 -0.032 0.000 1.028 42 K CA -0.386 55.937 56.287 0.061 0.000 0.935 42 K CB 0.662 33.177 32.500 0.026 0.000 1.162 42 K HN 0.432 nan 8.250 nan 0.000 0.485 43 W N 0.731 121.978 121.300 -0.089 0.000 2.785 43 W HA 0.299 4.978 4.660 0.030 0.000 0.333 43 W C -0.616 175.825 176.519 -0.130 0.000 1.062 43 W CA -0.612 56.666 57.345 -0.112 0.000 1.233 43 W CB 0.704 30.098 29.460 -0.111 0.000 1.413 43 W HN 0.289 nan 8.180 nan 0.000 0.489 44 F N 3.132 123.001 119.950 -0.136 0.000 2.410 44 F HA 0.623 5.130 4.527 -0.034 0.000 0.348 44 F C 0.106 175.894 175.800 -0.019 0.000 1.106 44 F CA 0.008 57.919 58.000 -0.150 0.000 1.163 44 F CB 0.745 39.528 39.000 -0.361 0.000 1.129 44 F HN 0.080 nan 8.300 nan 0.000 0.516 45 S N 4.868 119.960 115.700 -1.014 0.000 2.502 45 S HA 0.223 4.654 4.470 -0.066 0.000 0.304 45 S C -0.802 173.138 174.600 -1.099 0.000 1.097 45 S CA -0.797 56.884 58.200 -0.865 0.000 1.045 45 S CB 1.424 64.264 63.200 -0.600 0.000 1.019 45 S HN 0.710 nan 8.310 nan 0.000 0.481 46 E N 3.217 123.002 120.200 -0.692 0.000 2.079 46 E HA 0.293 4.603 4.350 -0.066 0.000 0.252 46 E C -1.297 175.274 176.600 -0.048 0.000 0.992 46 E CA -0.316 55.981 56.400 -0.171 0.000 0.829 46 E CB 0.181 30.048 29.700 0.279 0.000 1.158 46 E HN 0.416 nan 8.360 nan 0.000 0.435 47 F N 1.282 121.283 119.950 0.085 0.000 2.399 47 F HA 0.476 4.906 4.527 -0.161 0.000 0.328 47 F C 0.709 176.398 175.800 -0.185 0.000 1.084 47 F CA -0.493 57.515 58.000 0.013 0.000 1.053 47 F CB 1.941 40.906 39.000 -0.059 0.000 1.209 47 F HN 0.155 nan 8.300 nan 0.000 0.502 48 S N 0.943 116.461 115.700 -0.302 0.000 2.565 48 S HA 0.339 4.769 4.470 -0.066 0.000 0.274 48 S C 0.244 174.530 174.600 -0.522 0.000 1.144 48 S CA -0.802 57.017 58.200 -0.636 0.000 0.849 48 S CB 0.643 62.971 63.200 -1.452 0.000 1.103 48 S HN 0.654 nan 8.310 nan 0.000 0.455 49 I N 1.518 121.881 120.570 -0.346 0.000 3.176 49 I HA 0.117 4.247 4.170 -0.066 0.000 0.275 49 I C 1.727 177.730 176.117 -0.192 0.000 1.298 49 I CA 0.921 62.098 61.300 -0.206 0.000 1.445 49 I CB -0.345 37.575 38.000 -0.133 0.000 1.075 49 I HN 0.550 nan 8.210 nan 0.000 0.482 50 M N 0.373 119.763 119.600 -0.350 0.000 2.506 50 M HA 0.086 4.526 4.480 -0.066 0.000 0.260 50 M C -0.114 176.332 176.300 0.243 0.000 1.104 50 M CA 0.999 56.248 55.300 -0.084 0.000 1.112 50 M CB 0.012 32.527 32.600 -0.140 0.000 1.401 50 M HN 0.572 nan 8.290 nan 0.000 0.473 51 W N 0.486 121.853 121.300 0.112 0.000 2.036 51 W HA 0.503 5.115 4.660 -0.080 0.000 0.294 51 W C -3.062 173.489 176.519 0.054 0.000 0.948 51 W CA -2.441 54.940 57.345 0.059 0.000 1.774 51 W CB -0.864 28.627 29.460 0.051 0.000 1.950 51 W HN -0.261 nan 8.180 nan 0.000 0.384 52 P HA 0.231 nan 4.420 nan 0.000 0.271 52 P C 1.075 178.440 177.300 0.107 0.000 1.216 52 P CA 1.209 64.349 63.100 0.067 0.000 0.776 52 P CB 1.521 33.239 31.700 0.030 0.000 0.881 53 G N 1.443 110.307 108.800 0.108 0.000 2.179 53 G HA2 -0.198 3.722 3.960 -0.066 0.000 0.260 53 G HA3 -0.198 3.722 3.960 -0.066 0.000 0.260 53 G C -0.039 174.934 174.900 0.121 0.000 0.977 53 G CA 0.504 45.662 45.100 0.097 0.000 0.641 53 G HN 0.893 nan 8.290 nan 0.000 0.533 54 Q N -1.039 118.872 119.800 0.185 0.000 2.451 54 Q HA 0.862 5.162 4.340 -0.066 0.000 0.281 54 Q C -0.698 175.438 176.000 0.226 0.000 1.099 54 Q CA -0.601 55.306 55.803 0.172 0.000 0.806 54 Q CB 2.405 31.226 28.738 0.139 0.000 1.419 54 Q HN 1.548 nan 8.270 nan 0.000 0.427 55 A N 1.329 124.206 122.820 0.093 0.000 2.574 55 A HA 0.710 4.990 4.320 -0.066 0.000 0.297 55 A C -2.174 175.402 177.584 -0.012 0.000 1.062 55 A CA -0.618 51.395 52.037 -0.039 0.000 0.686 55 A CB 1.658 20.364 19.000 -0.490 0.000 1.285 55 A HN 0.668 nan 8.150 nan 0.000 0.403 56 F N 1.477 121.328 119.950 -0.164 0.000 2.495 56 F HA 0.788 5.288 4.527 -0.046 0.000 0.327 56 F C -0.129 175.612 175.800 -0.098 0.000 1.103 56 F CA -0.343 57.587 58.000 -0.116 0.000 0.949 56 F CB 2.201 41.135 39.000 -0.110 0.000 1.142 56 F HN 0.469 nan 8.300 nan 0.000 0.457 57 S N 5.563 120.772 115.700 -0.818 0.000 2.548 57 S HA 0.766 5.196 4.470 -0.066 0.000 0.286 57 S C -1.226 173.128 174.600 -0.411 0.000 1.098 57 S CA -0.702 57.246 58.200 -0.421 0.000 0.930 57 S CB 1.794 64.928 63.200 -0.110 0.000 1.070 57 S HN 0.602 nan 8.310 nan 0.000 0.480 58 L N 1.845 123.032 121.223 -0.061 0.000 2.381 58 L HA 0.548 4.848 4.340 -0.066 0.000 0.268 58 L C -0.203 176.501 176.870 -0.278 0.000 0.997 58 L CA -0.825 53.953 54.840 -0.102 0.000 0.818 58 L CB 2.015 44.139 42.059 0.108 0.000 1.310 58 L HN 0.488 nan 8.230 nan 0.000 0.416 59 K N 2.444 122.360 120.400 -0.806 0.000 2.322 59 K HA 0.435 4.715 4.320 -0.066 0.000 0.283 59 K C -0.766 175.584 176.600 -0.417 0.000 1.042 59 K CA -0.298 55.316 56.287 -1.121 0.000 0.958 59 K CB 0.678 32.392 32.500 -1.310 0.000 0.984 59 K HN 0.433 nan 8.250 nan 0.000 0.473 60 I N 5.117 125.449 120.570 -0.397 0.000 2.315 60 I HA 0.059 4.189 4.170 -0.066 0.000 0.291 60 I C 1.174 177.226 176.117 -0.109 0.000 1.006 60 I CA -0.224 60.952 61.300 -0.208 0.000 1.265 60 I CB 1.516 39.310 38.000 -0.344 0.000 1.387 60 I HN 0.744 nan 8.210 nan 0.000 0.475 61 K N 6.820 127.222 120.400 0.004 0.000 2.005 61 K HA 0.029 4.310 4.320 -0.066 0.000 0.206 61 K C 0.105 176.710 176.600 0.008 0.000 1.044 61 K CA 1.096 57.382 56.287 -0.001 0.000 0.942 61 K CB 0.368 32.880 32.500 0.020 0.000 0.727 61 K HN 0.673 nan 8.250 nan 0.000 0.439 62 K N -0.139 120.289 120.400 0.045 0.000 2.542 62 K HA 0.289 4.569 4.320 -0.066 0.000 0.259 62 K C -1.041 175.601 176.600 0.070 0.000 0.932 62 K CA -0.736 55.571 56.287 0.034 0.000 0.820 62 K CB 1.347 33.860 32.500 0.022 0.000 1.345 62 K HN -0.086 nan 8.250 nan 0.000 0.432 63 I N 3.898 124.493 120.570 0.040 0.000 2.496 63 I HA 0.015 4.145 4.170 -0.066 0.000 0.285 63 I C 0.892 177.022 176.117 0.020 0.000 1.080 63 I CA -0.397 60.936 61.300 0.056 0.000 1.404 63 I CB 0.664 38.672 38.000 0.012 0.000 1.403 63 I HN 0.621 nan 8.210 nan 0.000 0.539 64 L N 6.514 127.724 121.223 -0.021 0.000 2.388 64 L HA 0.175 4.476 4.340 -0.066 0.000 0.209 64 L C -0.287 176.520 176.870 -0.104 0.000 1.061 64 L CA 0.215 54.977 54.840 -0.129 0.000 0.834 64 L CB 0.214 42.063 42.059 -0.350 0.000 1.029 64 L HN 0.526 nan 8.230 nan 0.000 0.473 65 Y N 0.054 120.209 120.300 -0.241 0.000 2.521 65 Y HA 0.416 4.927 4.550 -0.066 0.000 0.326 65 Y C -1.478 174.390 175.900 -0.053 0.000 1.176 65 Y CA -1.110 56.902 58.100 -0.147 0.000 1.079 65 Y CB 1.473 39.788 38.460 -0.240 0.000 1.341 65 Y HN -0.085 nan 8.280 nan 0.000 0.456 66 E N 2.783 122.577 120.200 -0.676 0.000 2.331 66 E HA 0.645 4.955 4.350 -0.066 0.000 0.275 66 E C -1.627 174.598 176.600 -0.625 0.000 0.895 66 E CA -0.887 55.244 56.400 -0.448 0.000 0.753 66 E CB 2.712 32.287 29.700 -0.208 0.000 1.216 66 E HN 0.620 nan 8.360 nan 0.000 0.434 67 T N 1.058 115.423 114.554 -0.316 0.000 2.775 67 T HA 0.212 4.522 4.350 -0.066 0.000 0.320 67 T C -1.940 172.742 174.700 -0.031 0.000 1.597 67 T CA -0.739 61.251 62.100 -0.183 0.000 1.022 67 T CB 1.370 70.154 68.868 -0.140 0.000 1.485 67 T HN 0.143 nan 8.240 nan 0.000 0.494 68 K N 2.814 123.210 120.400 -0.005 0.000 2.334 68 K HA 0.480 4.760 4.320 -0.066 0.000 0.265 68 K C 0.373 176.996 176.600 0.038 0.000 1.039 68 K CA -0.333 55.967 56.287 0.021 0.000 0.920 68 K CB 1.023 33.526 32.500 0.006 0.000 1.160 68 K HN 0.794 nan 8.250 nan 0.000 0.451 69 S N 2.379 118.120 115.700 0.067 0.000 2.671 69 S HA 0.188 4.618 4.470 -0.066 0.000 0.272 69 S C 1.294 175.898 174.600 0.008 0.000 1.174 69 S CA -0.330 57.914 58.200 0.073 0.000 1.004 69 S CB 1.159 64.440 63.200 0.134 0.000 1.077 69 S HN 0.645 nan 8.310 nan 0.000 0.553 70 K N -0.746 119.621 120.400 -0.054 0.000 2.209 70 K HA -0.095 4.185 4.320 -0.066 0.000 0.204 70 K C 0.884 177.206 176.600 -0.462 0.000 1.048 70 K CA 1.449 57.557 56.287 -0.297 0.000 0.940 70 K CB -0.236 31.991 32.500 -0.455 0.000 0.729 70 K HN 0.780 nan 8.250 nan 0.000 0.451 71 Y N -0.456 119.866 120.300 0.038 0.000 2.526 71 Y HA 0.153 4.663 4.550 -0.067 0.000 0.265 71 Y C 0.402 176.324 175.900 0.036 0.000 1.092 71 Y CA -0.497 57.624 58.100 0.035 0.000 1.277 71 Y CB 0.807 39.288 38.460 0.035 0.000 1.228 71 Y HN 0.052 nan 8.280 nan 0.000 0.507 72 Q N -0.608 119.296 119.800 0.173 0.000 2.575 72 Q HA 0.303 4.603 4.340 -0.066 0.000 0.290 72 Q C -1.697 174.363 176.000 0.100 0.000 0.963 72 Q CA -0.988 54.891 55.803 0.127 0.000 0.783 72 Q CB 1.178 29.997 28.738 0.134 0.000 1.467 72 Q HN -0.040 nan 8.270 nan 0.000 0.402 73 N N 0.534 119.286 118.700 0.087 0.000 2.497 73 N HA 0.309 5.009 4.740 -0.066 0.000 0.271 73 N C -0.916 174.649 175.510 0.092 0.000 1.142 73 N CA 0.044 53.140 53.050 0.077 0.000 0.965 73 N CB 1.519 40.050 38.487 0.074 0.000 1.077 73 N HN 0.338 nan 8.380 nan 0.000 0.462 74 V N 3.245 123.213 119.914 0.089 0.000 2.495 74 V HA 0.447 4.528 4.120 -0.066 0.000 0.298 74 V C -0.294 175.856 176.094 0.093 0.000 1.031 74 V CA -0.839 61.534 62.300 0.121 0.000 0.871 74 V CB 1.689 33.632 31.823 0.199 0.000 0.988 74 V HN 0.436 nan 8.190 nan 0.000 0.432 75 L N 6.309 127.589 121.223 0.095 0.000 2.436 75 L HA 0.822 5.122 4.340 -0.066 0.000 0.268 75 L C -1.049 175.878 176.870 0.095 0.000 0.974 75 L CA -0.184 54.702 54.840 0.077 0.000 0.826 75 L CB 2.169 44.260 42.059 0.054 0.000 1.291 75 L HN 0.408 nan 8.230 nan 0.000 0.406 76 V N 5.981 125.952 119.914 0.096 0.000 2.487 76 V HA 0.641 4.721 4.120 -0.066 0.000 0.298 76 V C -0.529 175.585 176.094 0.034 0.000 1.028 76 V CA -0.388 61.931 62.300 0.031 0.000 0.860 76 V CB 1.227 33.003 31.823 -0.079 0.000 0.991 76 V HN 0.706 nan 8.190 nan 0.000 0.427 77 F N 0.957 120.857 119.950 -0.083 0.000 2.613 77 F HA 0.736 5.232 4.527 -0.052 0.000 0.314 77 F C -0.435 175.324 175.800 -0.068 0.000 1.075 77 F CA -1.169 56.774 58.000 -0.095 0.000 0.945 77 F CB 1.689 40.633 39.000 -0.092 0.000 1.310 77 F HN 0.457 nan 8.300 nan 0.000 0.467 78 E N 2.001 122.271 120.200 0.117 0.000 2.167 78 E HA 0.382 4.693 4.350 -0.066 0.000 0.284 78 E C -0.654 176.080 176.600 0.225 0.000 1.016 78 E CA -0.517 55.910 56.400 0.045 0.000 0.817 78 E CB 1.184 30.898 29.700 0.023 0.000 1.080 78 E HN 0.823 nan 8.360 nan 0.000 0.397 79 S N 2.110 117.896 115.700 0.143 0.000 2.652 79 S HA 0.107 4.538 4.470 -0.066 0.000 0.270 79 S C 1.285 175.945 174.600 0.101 0.000 1.243 79 S CA -0.074 58.265 58.200 0.232 0.000 0.999 79 S CB 1.468 64.816 63.200 0.248 0.000 0.973 79 S HN 0.652 nan 8.310 nan 0.000 0.544 80 T N -2.243 112.335 114.554 0.039 0.000 2.904 80 T HA -0.047 4.264 4.350 -0.066 0.000 0.267 80 T C 1.451 176.173 174.700 0.036 0.000 1.059 80 T CA 1.432 63.535 62.100 0.004 0.000 1.137 80 T CB -0.978 67.852 68.868 -0.063 0.000 0.879 80 T HN 0.918 nan 8.240 nan 0.000 0.467 81 T N -3.293 111.320 114.554 0.098 0.000 2.986 81 T HA 0.289 4.599 4.350 -0.066 0.000 0.264 81 T C 0.773 175.484 174.700 0.017 0.000 0.964 81 T CA -0.500 61.645 62.100 0.074 0.000 0.895 81 T CB -0.250 68.670 68.868 0.086 0.000 1.163 81 T HN 0.328 nan 8.240 nan 0.000 0.517 82 Y N 2.335 122.658 120.300 0.038 0.000 2.555 82 Y HA 0.539 5.052 4.550 -0.061 0.000 0.259 82 Y C 1.777 177.689 175.900 0.021 0.000 1.179 82 Y CA -0.244 57.881 58.100 0.041 0.000 1.230 82 Y CB 0.323 38.820 38.460 0.061 0.000 1.146 82 Y HN 0.578 nan 8.280 nan 0.000 0.526 83 G N 0.935 109.795 108.800 0.101 0.000 2.569 83 G HA2 -0.288 3.633 3.960 -0.066 0.000 0.259 83 G HA3 -0.288 3.633 3.960 -0.066 0.000 0.259 83 G C -0.175 174.737 174.900 0.021 0.000 1.263 83 G CA -0.540 44.594 45.100 0.057 0.000 0.928 83 G HN 0.196 nan 8.290 nan 0.000 0.572 84 K N -0.578 119.826 120.400 0.006 0.000 2.202 84 K HA 0.559 4.840 4.320 -0.066 0.000 0.264 84 K C -0.329 176.304 176.600 0.055 0.000 1.010 84 K CA -0.302 55.943 56.287 -0.071 0.000 0.940 84 K CB 1.653 33.984 32.500 -0.283 0.000 0.983 84 K HN 0.486 nan 8.250 nan 0.000 0.475 85 V N 2.946 122.773 119.914 -0.146 0.000 2.623 85 V HA 0.203 4.283 4.120 -0.066 0.000 0.304 85 V C -1.152 174.852 176.094 -0.150 0.000 1.054 85 V CA -0.997 61.123 62.300 -0.301 0.000 0.882 85 V CB 1.627 32.863 31.823 -0.977 0.000 1.002 85 V HN 0.526 nan 8.190 nan 0.000 0.424 86 L N 6.531 127.683 121.223 -0.118 0.000 2.272 86 L HA 0.771 5.072 4.340 -0.066 0.000 0.289 86 L C -0.582 176.230 176.870 -0.096 0.000 1.032 86 L CA 0.139 54.915 54.840 -0.106 0.000 0.810 86 L CB 1.529 43.400 42.059 -0.313 0.000 1.205 86 L HN 0.467 nan 8.230 nan 0.000 0.422 87 V N 6.616 126.495 119.914 -0.058 0.000 2.495 87 V HA 0.513 4.593 4.120 -0.066 0.000 0.298 87 V C -0.282 175.842 176.094 0.050 0.000 1.031 87 V CA -0.587 61.697 62.300 -0.026 0.000 0.871 87 V CB 1.755 33.473 31.823 -0.175 0.000 0.988 87 V HN 0.602 nan 8.190 nan 0.000 0.432 88 L N 3.501 124.778 121.223 0.089 0.000 2.372 88 L HA 0.545 4.845 4.340 -0.066 0.000 0.274 88 L C -0.158 176.785 176.870 0.121 0.000 0.988 88 L CA -0.536 54.363 54.840 0.097 0.000 0.833 88 L CB 1.727 43.833 42.059 0.078 0.000 1.236 88 L HN 0.650 nan 8.230 nan 0.000 0.410 89 D N 3.254 123.726 120.400 0.120 0.000 2.772 89 D HA -0.187 4.413 4.640 -0.066 0.000 0.233 89 D C 1.150 177.546 176.300 0.160 0.000 1.143 89 D CA 1.695 55.766 54.000 0.118 0.000 0.700 89 D CB -0.566 40.289 40.800 0.092 0.000 1.076 89 D HN 1.101 nan 8.370 nan 0.000 0.430 90 G N -2.286 106.651 108.800 0.229 0.000 2.162 90 G HA2 -0.283 3.638 3.960 -0.066 0.000 0.260 90 G HA3 -0.283 3.638 3.960 -0.066 0.000 0.260 90 G C 0.310 175.491 174.900 0.468 0.000 0.976 90 G CA 0.343 45.668 45.100 0.375 0.000 0.655 90 G HN 0.681 nan 8.290 nan 0.000 0.533 91 V N 1.546 121.675 119.914 0.359 0.000 2.448 91 V HA 0.510 4.590 4.120 -0.066 0.000 0.295 91 V C 0.860 177.140 176.094 0.310 0.000 1.025 91 V CA -0.952 61.593 62.300 0.408 0.000 0.859 91 V CB 1.757 33.792 31.823 0.353 0.000 0.988 91 V HN 0.311 nan 8.190 nan 0.000 0.431 92 I N 4.770 125.546 120.570 0.344 0.000 2.662 92 I HA 0.021 4.152 4.170 -0.066 0.000 0.285 92 I C 1.239 177.472 176.117 0.193 0.000 1.161 92 I CA 0.360 61.794 61.300 0.224 0.000 1.415 92 I CB 0.676 38.829 38.000 0.255 0.000 1.385 92 I HN 0.693 nan 8.210 nan 0.000 0.552 93 Q N 6.071 125.931 119.800 0.101 0.000 2.394 93 Q HA 0.251 4.552 4.340 -0.066 0.000 0.218 93 Q C -0.324 175.719 176.000 0.073 0.000 0.907 93 Q CA 0.558 56.404 55.803 0.072 0.000 0.919 93 Q CB 0.745 29.483 28.738 -0.001 0.000 1.051 93 Q HN 0.651 nan 8.270 nan 0.000 0.538 94 L N -2.833 118.365 121.223 -0.041 0.000 2.794 94 L HA 0.695 4.996 4.340 -0.066 0.000 0.261 94 L C -0.859 175.932 176.870 -0.132 0.000 0.989 94 L CA -0.721 54.045 54.840 -0.125 0.000 0.900 94 L CB 1.543 43.526 42.059 -0.127 0.000 1.473 94 L HN -0.040 nan 8.230 nan 0.000 0.414 95 T N -2.922 111.571 114.554 -0.102 0.000 2.906 95 T HA 0.546 4.856 4.350 -0.066 0.000 0.295 95 T C 0.440 175.185 174.700 0.076 0.000 1.061 95 T CA -0.171 61.937 62.100 0.013 0.000 1.000 95 T CB 1.931 70.843 68.868 0.073 0.000 1.103 95 T HN 0.819 nan 8.240 nan 0.000 0.486 96 E N 0.547 120.848 120.200 0.168 0.000 2.160 96 E HA -0.175 4.135 4.350 -0.066 0.000 0.195 96 E C 1.860 178.559 176.600 0.165 0.000 0.991 96 E CA 1.138 57.651 56.400 0.189 0.000 0.810 96 E CB 0.000 29.810 29.700 0.182 0.000 0.742 96 E HN 0.729 nan 8.360 nan 0.000 0.466 97 K N 1.055 121.533 120.400 0.130 0.000 2.097 97 K HA -0.162 4.119 4.320 -0.066 0.000 0.205 97 K C 1.187 177.832 176.600 0.075 0.000 1.050 97 K CA 1.858 58.200 56.287 0.092 0.000 0.938 97 K CB 0.236 32.685 32.500 -0.084 0.000 0.718 97 K HN 0.083 nan 8.250 nan 0.000 0.442 98 D N -0.750 119.593 120.400 -0.096 0.000 2.500 98 D HA -0.068 4.532 4.640 -0.066 0.000 0.217 98 D C 1.046 176.952 176.300 -0.656 0.000 1.159 98 D CA 0.099 53.810 54.000 -0.481 0.000 0.828 98 D CB 0.122 40.723 40.800 -0.332 0.000 1.039 98 D HN 0.377 nan 8.370 nan 0.000 0.512 99 E N 1.223 121.231 120.200 -0.320 0.000 2.160 99 E HA -0.242 4.069 4.350 -0.066 0.000 0.195 99 E C 1.696 178.164 176.600 -0.221 0.000 0.991 99 E CA 1.383 57.625 56.400 -0.263 0.000 0.810 99 E CB -1.372 28.328 29.700 -0.000 0.000 0.742 99 E HN 0.466 nan 8.360 nan 0.000 0.466 100 F N 0.584 120.554 119.950 0.033 0.000 2.269 100 F HA 0.166 4.654 4.527 -0.065 0.000 0.301 100 F C 2.245 178.050 175.800 0.009 0.000 1.082 100 F CA 0.600 58.653 58.000 0.088 0.000 1.360 100 F CB -0.872 38.202 39.000 0.123 0.000 1.041 100 F HN 0.129 nan 8.300 nan 0.000 0.512 101 A N 0.437 122.908 122.820 -0.582 0.000 1.877 101 A HA -0.192 4.088 4.320 -0.066 0.000 0.216 101 A C 2.219 179.517 177.584 -0.477 0.000 1.186 101 A CA 1.696 53.327 52.037 -0.677 0.000 0.620 101 A CB -1.610 16.845 19.000 -0.908 0.000 0.822 101 A HN 0.592 nan 8.150 nan 0.000 0.443 102 Y N 0.104 120.117 120.300 -0.479 0.000 2.220 102 Y HA -0.178 4.334 4.550 -0.063 0.000 0.291 102 Y C 2.342 178.115 175.900 -0.212 0.000 1.129 102 Y CA 2.169 60.066 58.100 -0.337 0.000 1.161 102 Y CB -0.554 37.712 38.460 -0.324 0.000 0.997 102 Y HN 0.560 nan 8.280 nan 0.000 0.522 103 H N -0.581 118.442 119.070 -0.078 0.000 2.357 103 H HA -0.101 4.415 4.556 -0.066 0.000 0.301 103 H C 2.047 177.250 175.328 -0.208 0.000 1.082 103 H CA 1.435 57.391 56.048 -0.154 0.000 1.342 103 H CB 0.085 29.844 29.762 -0.004 0.000 1.389 103 H HN 0.433 nan 8.280 nan 0.000 0.511 104 E N 0.281 120.509 120.200 0.047 0.000 2.051 104 E HA -0.157 4.153 4.350 -0.066 0.000 0.192 104 E C 2.038 178.640 176.600 0.002 0.000 0.991 104 E CA 0.934 57.377 56.400 0.072 0.000 0.799 104 E CB 0.097 30.049 29.700 0.420 0.000 0.748 104 E HN 0.393 nan 8.360 nan 0.000 0.449 105 M N -0.030 119.572 119.600 0.003 0.000 2.132 105 M HA -0.078 4.363 4.480 -0.066 0.000 0.263 105 M C 2.288 178.486 176.300 -0.169 0.000 1.065 105 M CA 1.166 56.466 55.300 -0.001 0.000 1.122 105 M CB -0.601 31.973 32.600 -0.045 0.000 1.365 105 M HN 0.190 nan 8.290 nan 0.000 0.411 106 M N -0.399 119.011 119.600 -0.318 0.000 2.149 106 M HA -0.149 4.291 4.480 -0.066 0.000 0.261 106 M C 1.940 178.081 176.300 -0.266 0.000 1.064 106 M CA 1.624 56.710 55.300 -0.356 0.000 1.102 106 M CB -1.313 30.942 32.600 -0.575 0.000 1.369 106 M HN 0.290 nan 8.290 nan 0.000 0.408 107 T N -1.429 112.944 114.554 -0.300 0.000 2.837 107 T HA -0.018 4.292 4.350 -0.066 0.000 0.248 107 T C 1.643 176.184 174.700 -0.266 0.000 1.033 107 T CA 0.760 62.676 62.100 -0.307 0.000 1.150 107 T CB -0.299 68.330 68.868 -0.398 0.000 0.865 107 T HN 0.330 nan 8.240 nan 0.000 0.425 108 H N 0.746 119.723 119.070 -0.155 0.000 2.524 108 H HA 0.198 4.714 4.556 -0.066 0.000 0.282 108 H C 2.321 177.420 175.328 -0.382 0.000 1.016 108 H CA 0.130 55.980 56.048 -0.330 0.000 1.270 108 H CB -0.678 28.605 29.762 -0.798 0.000 1.394 108 H HN 0.125 nan 8.280 nan 0.000 0.568 109 V N 2.525 122.327 119.914 -0.187 0.000 2.214 109 V HA -0.191 3.889 4.120 -0.066 0.000 0.244 109 V C -0.172 175.873 176.094 -0.082 0.000 1.045 109 V CA 2.455 64.616 62.300 -0.232 0.000 0.993 109 V CB -1.237 30.452 31.823 -0.224 0.000 0.633 109 V HN 0.396 nan 8.190 nan 0.000 0.449 110 P HA -0.158 nan 4.420 nan 0.000 0.218 110 P C 1.727 178.911 177.300 -0.194 0.000 1.149 110 P CA 1.635 64.629 63.100 -0.176 0.000 0.817 110 P CB -0.165 31.465 31.700 -0.117 0.000 0.785 111 M N -0.306 119.191 119.600 -0.170 0.000 2.476 111 M HA -0.019 4.421 4.480 -0.066 0.000 0.262 111 M C 1.729 177.938 176.300 -0.152 0.000 1.079 111 M CA 1.637 56.770 55.300 -0.279 0.000 1.104 111 M CB -1.666 30.596 32.600 -0.564 0.000 1.409 111 M HN 0.095 nan 8.290 nan 0.000 0.467 112 T N -3.430 111.120 114.554 -0.006 0.000 3.057 112 T HA 0.114 4.425 4.350 -0.066 0.000 0.254 112 T C 1.763 176.483 174.700 0.033 0.000 1.094 112 T CA 0.225 62.375 62.100 0.083 0.000 1.088 112 T CB -0.297 68.705 68.868 0.222 0.000 0.934 112 T HN 0.108 nan 8.240 nan 0.000 0.497 113 V N 1.022 120.901 119.914 -0.059 0.000 2.446 113 V HA 0.105 4.186 4.120 -0.066 0.000 0.244 113 V C 1.650 177.641 176.094 -0.171 0.000 1.039 113 V CA 0.583 62.777 62.300 -0.177 0.000 1.045 113 V CB -0.378 31.217 31.823 -0.380 0.000 0.681 113 V HN 0.437 nan 8.190 nan 0.000 0.459 114 S N -0.267 115.319 115.700 -0.190 0.000 2.537 114 S HA 0.048 4.478 4.470 -0.066 0.000 0.286 114 S C 1.209 175.830 174.600 0.035 0.000 1.299 114 S CA -0.052 58.170 58.200 0.035 0.000 1.067 114 S CB 0.676 63.912 63.200 0.060 0.000 0.864 114 S HN 0.382 nan 8.310 nan 0.000 0.494 115 K N 2.749 123.196 120.400 0.080 0.000 1.984 115 K HA 0.054 4.334 4.320 -0.066 0.000 0.209 115 K C 0.387 177.013 176.600 0.045 0.000 1.046 115 K CA 0.920 57.240 56.287 0.055 0.000 0.934 115 K CB 0.110 32.646 32.500 0.059 0.000 0.717 115 K HN 0.496 nan 8.250 nan 0.000 0.438 116 E N 0.882 121.110 120.200 0.046 0.000 3.386 116 E HA 0.178 4.488 4.350 -0.066 0.000 0.236 116 E C -2.660 173.961 176.600 0.036 0.000 1.227 116 E CA -1.503 54.922 56.400 0.042 0.000 0.970 116 E CB 1.509 31.232 29.700 0.040 0.000 1.343 116 E HN 0.168 nan 8.360 nan 0.000 0.397 117 P HA 0.184 nan 4.420 nan 0.000 0.276 117 P C 0.386 177.702 177.300 0.027 0.000 1.235 117 P CA -0.292 62.819 63.100 0.019 0.000 0.772 117 P CB 1.692 33.375 31.700 -0.028 0.000 0.871 118 K N 1.382 121.805 120.400 0.038 0.000 2.367 118 K HA 0.128 4.409 4.320 -0.066 0.000 0.198 118 K C 0.253 176.888 176.600 0.059 0.000 1.132 118 K CA 0.514 56.826 56.287 0.043 0.000 0.941 118 K CB 0.193 32.711 32.500 0.029 0.000 1.052 118 K HN 0.373 nan 8.250 nan 0.000 0.507 119 N N 0.756 119.502 118.700 0.076 0.000 2.491 119 N HA 0.230 4.931 4.740 -0.066 0.000 0.274 119 N C -1.721 173.936 175.510 0.246 0.000 1.023 119 N CA -0.269 52.863 53.050 0.137 0.000 0.902 119 N CB 1.376 39.890 38.487 0.044 0.000 1.267 119 N HN -0.312 nan 8.380 nan 0.000 0.503 120 V N 3.192 123.244 119.914 0.229 0.000 2.555 120 V HA 0.551 4.632 4.120 -0.066 0.000 0.302 120 V C -0.642 175.453 176.094 0.003 0.000 1.038 120 V CA -0.885 61.489 62.300 0.123 0.000 0.887 120 V CB 1.679 33.515 31.823 0.023 0.000 0.991 120 V HN 0.554 nan 8.190 nan 0.000 0.434 121 L N 5.751 126.812 121.223 -0.269 0.000 2.341 121 L HA 0.755 5.055 4.340 -0.066 0.000 0.278 121 L C -0.670 176.027 176.870 -0.288 0.000 1.005 121 L CA -0.048 54.487 54.840 -0.509 0.000 0.818 121 L CB 1.918 43.297 42.059 -1.133 0.000 1.259 121 L HN 0.432 nan 8.230 nan 0.000 0.418 122 V N 5.667 125.444 119.914 -0.228 0.000 2.398 122 V HA 0.509 4.590 4.120 -0.066 0.000 0.286 122 V C -0.285 175.703 176.094 -0.177 0.000 1.026 122 V CA -0.721 61.481 62.300 -0.164 0.000 0.868 122 V CB 1.676 33.426 31.823 -0.122 0.000 0.982 122 V HN 0.540 nan 8.190 nan 0.000 0.443 123 V N 5.026 124.862 119.914 -0.130 0.000 2.394 123 V HA 0.835 4.915 4.120 -0.066 0.000 0.282 123 V C 0.959 177.009 176.094 -0.072 0.000 1.031 123 V CA 0.916 63.151 62.300 -0.108 0.000 0.881 123 V CB 0.648 32.456 31.823 -0.024 0.000 0.982 123 V HN 1.299 nan 8.190 nan 0.000 0.451 124 G N 4.210 112.963 108.800 -0.079 0.000 2.527 124 G HA2 0.178 4.098 3.960 -0.066 0.000 0.268 124 G HA3 0.178 4.098 3.960 -0.066 0.000 0.268 124 G C 0.866 175.757 174.900 -0.016 0.000 1.175 124 G CA -0.079 44.994 45.100 -0.045 0.000 0.962 124 G HN 2.350 nan 8.290 nan 0.000 0.560 125 G N -0.836 107.977 108.800 0.022 0.000 2.295 125 G HA2 0.158 4.078 3.960 -0.066 0.000 0.287 125 G HA3 0.158 4.078 3.960 -0.066 0.000 0.287 125 G C 1.940 176.869 174.900 0.049 0.000 1.055 125 G CA 1.171 46.296 45.100 0.041 0.000 0.922 125 G HN 2.371 nan 8.290 nan 0.000 0.503 126 G N 0.994 109.832 108.800 0.064 0.000 2.442 126 G HA2 -0.208 3.712 3.960 -0.066 0.000 0.219 126 G HA3 -0.208 3.712 3.960 -0.066 0.000 0.219 126 G C 1.518 176.519 174.900 0.167 0.000 1.141 126 G CA 1.539 46.703 45.100 0.107 0.000 0.763 126 G HN 0.825 nan 8.290 nan 0.000 0.554 127 D N 0.302 120.757 120.400 0.092 0.000 2.221 127 D HA 0.005 4.605 4.640 -0.066 0.000 0.204 127 D C 1.866 178.235 176.300 0.115 0.000 0.982 127 D CA 1.409 55.451 54.000 0.070 0.000 0.857 127 D CB -0.579 40.200 40.800 -0.034 0.000 0.934 127 D HN 0.664 nan 8.370 nan 0.000 0.475 128 G N -0.061 108.749 108.800 0.017 0.000 2.175 128 G HA2 -0.253 3.668 3.960 -0.066 0.000 0.244 128 G HA3 -0.253 3.668 3.960 -0.066 0.000 0.244 128 G C 1.109 175.820 174.900 -0.316 0.000 0.982 128 G CA 0.578 45.551 45.100 -0.211 0.000 0.641 128 G HN 0.661 nan 8.290 nan 0.000 0.527 129 G N 0.787 109.308 108.800 -0.464 0.000 2.421 129 G HA2 -0.036 3.884 3.960 -0.066 0.000 0.216 129 G HA3 -0.036 3.884 3.960 -0.066 0.000 0.216 129 G C 1.728 176.252 174.900 -0.626 0.000 1.171 129 G CA 1.520 46.088 45.100 -0.887 0.000 0.775 129 G HN 0.454 nan 8.290 nan 0.000 0.543 130 I N 1.410 121.699 120.570 -0.467 0.000 2.163 130 I HA -0.115 4.015 4.170 -0.066 0.000 0.243 130 I C 2.780 178.777 176.117 -0.199 0.000 1.085 130 I CA 0.673 61.833 61.300 -0.234 0.000 1.347 130 I CB -1.090 36.822 38.000 -0.147 0.000 1.044 130 I HN 0.064 nan 8.210 nan 0.000 0.408 131 I N 0.686 121.114 120.570 -0.237 0.000 2.151 131 I HA -0.278 3.852 4.170 -0.066 0.000 0.243 131 I C 2.712 178.720 176.117 -0.182 0.000 1.080 131 I CA 1.300 62.461 61.300 -0.230 0.000 1.339 131 I CB -1.366 36.394 38.000 -0.399 0.000 1.039 131 I HN 0.327 nan 8.210 nan 0.000 0.409 132 R N 0.673 121.052 120.500 -0.201 0.000 2.103 132 R HA -0.200 4.100 4.340 -0.066 0.000 0.242 132 R C 2.056 178.310 176.300 -0.078 0.000 1.142 132 R CA 1.549 57.571 56.100 -0.131 0.000 0.960 132 R CB 0.052 30.284 30.300 -0.113 0.000 0.858 132 R HN 0.349 nan 8.270 nan 0.000 0.439 133 E N 0.592 120.754 120.200 -0.064 0.000 2.107 133 E HA -0.134 4.176 4.350 -0.066 0.000 0.191 133 E C 2.152 178.841 176.600 0.149 0.000 0.982 133 E CA 0.760 57.170 56.400 0.017 0.000 0.809 133 E CB -0.164 29.463 29.700 -0.121 0.000 0.756 133 E HN 0.422 nan 8.360 nan 0.000 0.459 134 L N 0.253 121.536 121.223 0.101 0.000 2.083 134 L HA -0.177 4.123 4.340 -0.066 0.000 0.209 134 L C 2.462 179.458 176.870 0.211 0.000 1.083 134 L CA 0.811 55.775 54.840 0.205 0.000 0.752 134 L CB -0.442 41.642 42.059 0.042 0.000 0.899 134 L HN 0.155 nan 8.230 nan 0.000 0.433 135 C N -0.024 119.310 119.300 0.057 0.000 2.449 135 C HA -0.099 4.321 4.460 -0.066 0.000 0.283 135 C C 2.532 177.497 174.990 -0.041 0.000 1.453 135 C CA 0.470 59.495 59.018 0.010 0.000 1.779 135 C CB -1.010 26.704 27.740 -0.043 0.000 1.779 135 C HN 0.431 nan 8.230 nan 0.000 0.546 136 K N -0.417 119.904 120.400 -0.131 0.000 2.288 136 K HA -0.040 4.240 4.320 -0.066 0.000 0.201 136 K C -0.238 176.144 176.600 -0.363 0.000 1.048 136 K CA 0.743 56.750 56.287 -0.468 0.000 0.956 136 K CB -0.115 31.784 32.500 -1.002 0.000 0.746 136 K HN 0.519 nan 8.250 nan 0.000 0.461 137 Y N 2.340 122.682 120.300 0.070 0.000 2.585 137 Y HA 0.027 4.537 4.550 -0.067 0.000 0.354 137 Y C 1.431 177.386 175.900 0.093 0.000 1.024 137 Y CA -0.376 57.834 58.100 0.183 0.000 1.321 137 Y CB 0.688 39.263 38.460 0.193 0.000 1.151 137 Y HN -0.086 nan 8.280 nan 0.000 0.525 138 K N 1.247 121.760 120.400 0.187 0.000 2.280 138 K HA -0.182 4.098 4.320 -0.066 0.000 0.202 138 K C 1.595 178.271 176.600 0.127 0.000 1.047 138 K CA 1.866 58.224 56.287 0.119 0.000 0.942 138 K CB -0.028 32.521 32.500 0.082 0.000 0.739 138 K HN 0.694 nan 8.250 nan 0.000 0.457 139 S N 0.178 115.978 115.700 0.167 0.000 2.453 139 S HA 0.001 4.432 4.470 -0.066 0.000 0.231 139 S C 0.995 175.657 174.600 0.103 0.000 1.005 139 S CA -0.012 58.262 58.200 0.123 0.000 0.949 139 S CB -0.347 62.927 63.200 0.122 0.000 0.774 139 S HN 0.033 nan 8.310 nan 0.000 0.510 140 V N 2.728 122.718 119.914 0.127 0.000 2.585 140 V HA 0.106 4.186 4.120 -0.066 0.000 0.296 140 V C 1.068 177.209 176.094 0.078 0.000 1.035 140 V CA 0.395 62.751 62.300 0.094 0.000 1.084 140 V CB 0.860 32.745 31.823 0.104 0.000 0.953 140 V HN 0.513 nan 8.190 nan 0.000 0.483 141 E N 3.123 123.362 120.200 0.066 0.000 2.290 141 E HA 0.152 4.462 4.350 -0.066 0.000 0.197 141 E C 0.638 177.277 176.600 0.064 0.000 0.948 141 E CA 0.066 56.501 56.400 0.058 0.000 0.895 141 E CB 0.511 30.239 29.700 0.047 0.000 0.865 141 E HN 0.715 nan 8.360 nan 0.000 0.486 142 N N 0.458 119.205 118.700 0.079 0.000 2.284 142 N HA 0.394 5.094 4.740 -0.066 0.000 0.289 142 N C -1.638 173.942 175.510 0.116 0.000 1.179 142 N CA -0.391 52.721 53.050 0.102 0.000 0.774 142 N CB 1.901 40.459 38.487 0.119 0.000 1.548 142 N HN -0.126 nan 8.380 nan 0.000 0.473 143 I N 1.962 122.603 120.570 0.118 0.000 2.531 143 I HA 0.201 4.331 4.170 -0.066 0.000 0.283 143 I C -1.265 174.931 176.117 0.132 0.000 1.083 143 I CA -0.716 60.640 61.300 0.094 0.000 1.071 143 I CB 1.774 39.791 38.000 0.028 0.000 1.210 143 I HN 0.284 nan 8.210 nan 0.000 0.450 144 D N 6.625 127.125 120.400 0.167 0.000 2.210 144 D HA 0.484 5.084 4.640 -0.066 0.000 0.249 144 D C -0.512 175.803 176.300 0.025 0.000 1.078 144 D CA -0.023 54.107 54.000 0.217 0.000 0.875 144 D CB 2.849 43.823 40.800 0.289 0.000 1.175 144 D HN 0.390 nan 8.370 nan 0.000 0.440 145 I N 1.161 121.778 120.570 0.078 0.000 2.465 145 I HA 0.308 4.439 4.170 -0.066 0.000 0.291 145 I C -1.273 174.796 176.117 -0.080 0.000 1.014 145 I CA -0.651 60.627 61.300 -0.037 0.000 1.093 145 I CB 1.269 39.276 38.000 0.012 0.000 1.267 145 I HN 0.330 nan 8.210 nan 0.000 0.431 146 C N 7.124 126.261 119.300 -0.273 0.000 2.291 146 C HA 0.669 5.089 4.460 -0.066 0.000 0.322 146 C C -0.575 174.312 174.990 -0.173 0.000 1.205 146 C CA -0.200 58.605 59.018 -0.354 0.000 1.495 146 C CB -0.178 27.058 27.740 -0.839 0.000 2.127 146 C HN 0.840 nan 8.230 nan 0.000 0.452 147 E N 4.315 124.467 120.200 -0.079 0.000 2.224 147 E HA 0.346 4.657 4.350 -0.066 0.000 0.265 147 E C 0.181 176.739 176.600 -0.069 0.000 0.878 147 E CA -0.536 55.829 56.400 -0.058 0.000 0.759 147 E CB 1.103 30.799 29.700 -0.006 0.000 1.164 147 E HN 0.676 nan 8.360 nan 0.000 0.414 148 I N 2.267 122.753 120.570 -0.140 0.000 2.493 148 I HA -0.022 4.109 4.170 -0.066 0.000 0.254 148 I C -0.031 175.956 176.117 -0.216 0.000 1.160 148 I CA 0.981 62.125 61.300 -0.259 0.000 1.445 148 I CB 0.483 38.178 38.000 -0.508 0.000 1.086 148 I HN 0.471 nan 8.210 nan 0.000 0.433 149 D N 0.335 120.681 120.400 -0.091 0.000 2.454 149 D HA 0.070 4.670 4.640 -0.066 0.000 0.247 149 D C 0.764 177.105 176.300 0.069 0.000 1.129 149 D CA -0.293 53.746 54.000 0.065 0.000 0.877 149 D CB 1.095 41.951 40.800 0.094 0.000 1.082 149 D HN 0.377 nan 8.370 nan 0.000 0.537 150 E N 0.809 121.057 120.200 0.081 0.000 2.274 150 E HA -0.112 4.199 4.350 -0.066 0.000 0.194 150 E C 1.145 177.763 176.600 0.030 0.000 0.996 150 E CA 0.761 57.181 56.400 0.033 0.000 0.840 150 E CB -0.109 29.604 29.700 0.022 0.000 0.772 150 E HN 0.248 nan 8.360 nan 0.000 0.491 151 T N 1.143 115.742 114.554 0.075 0.000 2.737 151 T HA -0.169 4.141 4.350 -0.066 0.000 0.269 151 T C 2.024 176.769 174.700 0.075 0.000 1.040 151 T CA 1.523 63.675 62.100 0.086 0.000 1.142 151 T CB -0.339 68.615 68.868 0.144 0.000 0.861 151 T HN 0.070 nan 8.240 nan 0.000 0.456 152 V N 1.655 121.614 119.914 0.075 0.000 2.261 152 V HA -0.168 3.912 4.120 -0.066 0.000 0.246 152 V C 2.440 178.555 176.094 0.034 0.000 1.047 152 V CA 1.562 63.901 62.300 0.066 0.000 1.015 152 V CB -0.743 31.113 31.823 0.055 0.000 0.642 152 V HN 0.504 nan 8.190 nan 0.000 0.446 153 I N 0.080 120.644 120.570 -0.011 0.000 2.118 153 I HA -0.306 3.824 4.170 -0.066 0.000 0.241 153 I C 2.577 178.611 176.117 -0.138 0.000 1.070 153 I CA 2.057 63.289 61.300 -0.113 0.000 1.327 153 I CB -0.589 37.283 38.000 -0.214 0.000 1.034 153 I HN 0.367 nan 8.210 nan 0.000 0.405 154 E N 0.499 120.637 120.200 -0.103 0.000 2.072 154 E HA -0.153 4.157 4.350 -0.066 0.000 0.191 154 E C 2.325 178.876 176.600 -0.083 0.000 0.985 154 E CA 1.107 57.440 56.400 -0.111 0.000 0.801 154 E CB -0.106 29.539 29.700 -0.092 0.000 0.750 154 E HN 0.231 nan 8.360 nan 0.000 0.452 155 V N 0.654 120.556 119.914 -0.021 0.000 2.332 155 V HA -0.287 3.793 4.120 -0.066 0.000 0.248 155 V C 2.362 178.593 176.094 0.229 0.000 1.055 155 V CA 2.014 64.361 62.300 0.078 0.000 1.038 155 V CB -0.420 31.488 31.823 0.142 0.000 0.651 155 V HN 0.281 nan 8.190 nan 0.000 0.450 156 S N -1.042 114.775 115.700 0.195 0.000 2.383 156 S HA -0.201 4.229 4.470 -0.066 0.000 0.227 156 S C 2.025 176.744 174.600 0.198 0.000 1.026 156 S CA 1.562 59.935 58.200 0.288 0.000 0.981 156 S CB -0.181 63.119 63.200 0.168 0.000 0.818 156 S HN 0.608 nan 8.310 nan 0.000 0.472 157 K N 0.212 120.635 120.400 0.037 0.000 2.148 157 K HA 0.088 4.369 4.320 -0.066 0.000 0.204 157 K C 1.812 178.364 176.600 -0.079 0.000 1.050 157 K CA 1.276 57.550 56.287 -0.022 0.000 0.942 157 K CB -0.117 32.315 32.500 -0.114 0.000 0.724 157 K HN 0.435 nan 8.250 nan 0.000 0.446 158 I N -1.023 119.445 120.570 -0.170 0.000 2.296 158 I HA -0.189 3.942 4.170 -0.066 0.000 0.242 158 I C 1.395 177.233 176.117 -0.465 0.000 1.087 158 I CA 1.103 62.157 61.300 -0.410 0.000 1.393 158 I CB 0.038 37.619 38.000 -0.698 0.000 1.093 158 I HN 0.081 nan 8.210 nan 0.000 0.421 159 Y N -1.057 119.189 120.300 -0.090 0.000 2.497 159 Y HA 0.195 4.707 4.550 -0.062 0.000 0.265 159 Y C 0.440 176.024 175.900 -0.527 0.000 1.111 159 Y CA -0.046 57.870 58.100 -0.307 0.000 1.288 159 Y CB 0.221 38.437 38.460 -0.407 0.000 1.082 159 Y HN -0.050 nan 8.280 nan 0.000 0.536 160 F N 0.006 120.020 119.950 0.108 0.000 2.542 160 F HA 0.358 4.844 4.527 -0.069 0.000 0.323 160 F C 0.967 176.801 175.800 0.056 0.000 1.411 160 F CA -0.917 57.133 58.000 0.084 0.000 1.124 160 F CB 0.452 39.507 39.000 0.092 0.000 1.331 160 F HN -0.197 nan 8.300 nan 0.000 0.560 161 K N -0.271 120.197 120.400 0.114 0.000 2.365 161 K HA -0.025 4.255 4.320 -0.066 0.000 0.199 161 K C 1.119 177.771 176.600 0.086 0.000 1.045 161 K CA 0.583 56.916 56.287 0.078 0.000 0.962 161 K CB 0.105 32.614 32.500 0.015 0.000 0.759 161 K HN 0.277 nan 8.250 nan 0.000 0.469 162 N N 0.692 119.454 118.700 0.104 0.000 2.463 162 N HA 0.036 4.736 4.740 -0.066 0.000 0.181 162 N C 1.445 177.020 175.510 0.109 0.000 1.078 162 N CA 0.703 53.809 53.050 0.093 0.000 0.902 162 N CB 0.244 38.788 38.487 0.094 0.000 0.970 162 N HN 0.213 nan 8.380 nan 0.000 0.451 163 I N -0.435 120.227 120.570 0.153 0.000 2.927 163 I HA -0.045 4.085 4.170 -0.066 0.000 0.268 163 I C 1.361 177.516 176.117 0.063 0.000 1.153 163 I CA 0.524 61.891 61.300 0.111 0.000 1.459 163 I CB 0.100 38.188 38.000 0.146 0.000 1.149 163 I HN 0.005 nan 8.210 nan 0.000 0.443 164 S N 0.177 115.960 115.700 0.139 0.000 2.597 164 S HA -0.028 4.403 4.470 -0.066 0.000 0.224 164 S C 1.834 176.552 174.600 0.195 0.000 0.955 164 S CA -0.016 58.316 58.200 0.219 0.000 0.933 164 S CB -1.050 62.334 63.200 0.306 0.000 0.788 164 S HN 0.597 nan 8.310 nan 0.000 0.488 165 C N 0.146 119.494 119.300 0.080 0.000 2.432 165 C HA 0.304 4.725 4.460 -0.066 0.000 0.282 165 C C 2.644 177.639 174.990 0.009 0.000 1.388 165 C CA 0.123 59.172 59.018 0.052 0.000 1.777 165 C CB -1.799 25.956 27.740 0.025 0.000 1.882 165 C HN 0.543 nan 8.230 nan 0.000 0.520 166 G N -0.627 108.128 108.800 -0.075 0.000 2.501 166 G HA2 -0.162 3.759 3.960 -0.066 0.000 0.220 166 G HA3 -0.162 3.759 3.960 -0.066 0.000 0.220 166 G C 1.156 175.965 174.900 -0.153 0.000 1.114 166 G CA 0.748 45.759 45.100 -0.149 0.000 0.757 166 G HN 0.645 nan 8.290 nan 0.000 0.559 167 Y N 0.939 121.226 120.300 -0.021 0.000 2.497 167 Y HA 0.009 4.519 4.550 -0.067 0.000 0.292 167 Y C 2.690 178.579 175.900 -0.019 0.000 1.137 167 Y CA 0.836 58.924 58.100 -0.020 0.000 1.285 167 Y CB 0.148 38.595 38.460 -0.022 0.000 0.991 167 Y HN 0.212 nan 8.280 nan 0.000 0.556 168 E N 0.121 120.388 120.200 0.113 0.000 2.153 168 E HA -0.178 4.132 4.350 -0.066 0.000 0.194 168 E C 0.408 177.029 176.600 0.036 0.000 0.988 168 E CA 0.694 57.129 56.400 0.058 0.000 0.811 168 E CB -0.342 29.377 29.700 0.032 0.000 0.746 168 E HN 0.464 nan 8.360 nan 0.000 0.466 169 D N 1.200 121.613 120.400 0.021 0.000 2.417 169 D HA -0.057 4.543 4.640 -0.066 0.000 0.250 169 D C 0.966 177.278 176.300 0.020 0.000 1.166 169 D CA 0.023 54.028 54.000 0.008 0.000 0.881 169 D CB 0.820 41.612 40.800 -0.013 0.000 1.164 169 D HN -0.224 nan 8.370 nan 0.000 0.467 170 K N 3.244 123.656 120.400 0.019 0.000 2.280 170 K HA -0.117 4.163 4.320 -0.066 0.000 0.202 170 K C 1.679 178.298 176.600 0.031 0.000 1.047 170 K CA 0.709 57.010 56.287 0.023 0.000 0.942 170 K CB 0.015 32.526 32.500 0.019 0.000 0.739 170 K HN 0.484 nan 8.250 nan 0.000 0.457 171 R N 0.186 120.705 120.500 0.032 0.000 2.276 171 R HA 0.048 4.348 4.340 -0.066 0.000 0.203 171 R C 0.381 176.713 176.300 0.055 0.000 1.017 171 R CA 0.026 56.153 56.100 0.045 0.000 1.010 171 R CB 0.204 30.531 30.300 0.045 0.000 0.900 171 R HN -0.145 nan 8.270 nan 0.000 0.469 172 V N 2.189 122.128 119.914 0.042 0.000 2.530 172 V HA 0.078 4.158 4.120 -0.066 0.000 0.282 172 V C -0.335 175.799 176.094 0.068 0.000 1.048 172 V CA -0.342 61.987 62.300 0.048 0.000 0.997 172 V CB 1.215 33.049 31.823 0.017 0.000 0.987 172 V HN 0.239 nan 8.190 nan 0.000 0.477 173 N N 2.956 121.716 118.700 0.099 0.000 2.399 173 N HA 0.548 5.248 4.740 -0.066 0.000 0.280 173 N C -1.035 174.489 175.510 0.025 0.000 1.008 173 N CA -0.469 52.609 53.050 0.047 0.000 0.894 173 N CB 2.205 40.768 38.487 0.127 0.000 1.273 173 N HN 0.426 nan 8.380 nan 0.000 0.486 174 V N 2.950 122.787 119.914 -0.127 0.000 2.407 174 V HA 0.460 4.540 4.120 -0.066 0.000 0.278 174 V C -0.730 175.177 176.094 -0.312 0.000 1.037 174 V CA -0.403 61.855 62.300 -0.070 0.000 0.900 174 V CB 0.033 31.855 31.823 -0.002 0.000 0.983 174 V HN 0.528 nan 8.190 nan 0.000 0.459 175 F N 4.801 124.748 119.950 -0.005 0.000 2.467 175 F HA 0.563 5.050 4.527 -0.067 0.000 0.336 175 F C 0.018 175.808 175.800 -0.017 0.000 1.123 175 F CA -0.862 57.152 58.000 0.023 0.000 0.964 175 F CB 1.637 40.674 39.000 0.061 0.000 1.136 175 F HN 0.208 nan 8.300 nan 0.000 0.447 176 I N 3.360 124.021 120.570 0.153 0.000 2.291 176 I HA 0.380 4.510 4.170 -0.066 0.000 0.290 176 I C -0.251 175.941 176.117 0.125 0.000 1.050 176 I CA -0.116 61.242 61.300 0.096 0.000 1.245 176 I CB 0.279 38.320 38.000 0.068 0.000 1.405 176 I HN 0.773 nan 8.210 nan 0.000 0.478 177 E N 3.312 123.561 120.200 0.081 0.000 2.392 177 E HA 0.101 4.411 4.350 -0.066 0.000 0.281 177 E C -1.630 174.981 176.600 0.019 0.000 1.088 177 E CA -0.699 55.761 56.400 0.100 0.000 0.850 177 E CB 1.726 31.558 29.700 0.220 0.000 1.267 177 E HN 0.433 nan 8.360 nan 0.000 0.438 178 D N 1.710 122.122 120.400 0.021 0.000 2.382 178 D HA 0.200 4.801 4.640 -0.066 0.000 0.259 178 D C 0.833 177.170 176.300 0.061 0.000 1.224 178 D CA 0.906 54.896 54.000 -0.017 0.000 0.894 178 D CB 1.350 42.150 40.800 -0.001 0.000 1.127 178 D HN 0.576 nan 8.370 nan 0.000 0.487 179 A N 3.534 126.368 122.820 0.024 0.000 1.958 179 A HA -0.246 4.034 4.320 -0.066 0.000 0.221 179 A C 2.251 179.999 177.584 0.273 0.000 1.178 179 A CA 2.166 54.280 52.037 0.128 0.000 0.642 179 A CB -0.697 18.353 19.000 0.083 0.000 0.816 179 A HN 0.610 nan 8.150 nan 0.000 0.453 180 S N -0.527 115.287 115.700 0.190 0.000 2.365 180 S HA -0.270 4.161 4.470 -0.066 0.000 0.225 180 S C 2.118 176.823 174.600 0.175 0.000 1.039 180 S CA 2.152 60.491 58.200 0.232 0.000 1.033 180 S CB -0.326 62.930 63.200 0.093 0.000 0.887 180 S HN 0.666 nan 8.310 nan 0.000 0.447 181 K N -0.708 119.774 120.400 0.136 0.000 2.001 181 K HA -0.091 4.190 4.320 -0.066 0.000 0.208 181 K C 1.992 178.662 176.600 0.117 0.000 1.048 181 K CA 1.485 57.839 56.287 0.110 0.000 0.932 181 K CB -0.521 32.039 32.500 0.101 0.000 0.715 181 K HN 0.440 nan 8.250 nan 0.000 0.437 182 F N 1.933 121.892 119.950 0.016 0.000 2.063 182 F HA -0.263 4.224 4.527 -0.066 0.000 0.298 182 F C 1.751 177.531 175.800 -0.034 0.000 1.109 182 F CA 1.702 59.687 58.000 -0.026 0.000 1.212 182 F CB -0.192 38.778 39.000 -0.049 0.000 0.973 182 F HN 0.008 nan 8.300 nan 0.000 0.480 183 L N -0.129 121.210 121.223 0.195 0.000 2.275 183 L HA -0.170 4.130 4.340 -0.066 0.000 0.215 183 L C 2.210 179.051 176.870 -0.048 0.000 1.119 183 L CA 1.400 56.271 54.840 0.052 0.000 0.790 183 L CB -0.625 41.451 42.059 0.029 0.000 0.919 183 L HN 0.204 nan 8.230 nan 0.000 0.443 184 E N 0.290 120.473 120.200 -0.028 0.000 2.216 184 E HA -0.141 4.169 4.350 -0.066 0.000 0.192 184 E C 1.660 178.206 176.600 -0.089 0.000 0.988 184 E CA 0.971 57.346 56.400 -0.042 0.000 0.834 184 E CB 0.187 29.884 29.700 -0.005 0.000 0.772 184 E HN 0.340 nan 8.360 nan 0.000 0.479 185 N N -0.545 118.060 118.700 -0.158 0.000 2.368 185 N HA 0.031 4.731 4.740 -0.066 0.000 0.178 185 N C -0.277 175.059 175.510 -0.290 0.000 1.076 185 N CA 0.085 53.016 53.050 -0.198 0.000 0.889 185 N CB 0.415 38.790 38.487 -0.187 0.000 1.040 185 N HN 0.041 nan 8.380 nan 0.000 0.463 186 V N 2.047 121.704 119.914 -0.429 0.000 2.763 186 V HA -0.034 4.046 4.120 -0.066 0.000 0.306 186 V C 1.619 177.568 176.094 -0.242 0.000 1.059 186 V CA 1.019 63.046 62.300 -0.456 0.000 1.138 186 V CB 1.078 32.602 31.823 -0.497 0.000 0.940 186 V HN 0.491 nan 8.190 nan 0.000 0.489 187 T N 2.560 116.987 114.554 -0.211 0.000 3.033 187 T HA 0.136 4.446 4.350 -0.066 0.000 0.248 187 T C 0.764 175.362 174.700 -0.171 0.000 1.040 187 T CA 0.100 62.108 62.100 -0.153 0.000 1.133 187 T CB -0.314 68.485 68.868 -0.115 0.000 0.895 187 T HN 0.616 nan 8.240 nan 0.000 0.465 188 N N 2.692 121.257 118.700 -0.225 0.000 2.479 188 N HA 0.356 5.056 4.740 -0.066 0.000 0.257 188 N C 0.071 175.328 175.510 -0.421 0.000 1.232 188 N CA 0.352 53.199 53.050 -0.339 0.000 0.920 188 N CB 0.848 39.049 38.487 -0.476 0.000 1.105 188 N HN 0.604 nan 8.380 nan 0.000 0.444 189 T N -1.533 112.782 114.554 -0.400 0.000 2.952 189 T HA 0.557 4.867 4.350 -0.066 0.000 0.286 189 T C -0.924 173.497 174.700 -0.466 0.000 1.024 189 T CA -0.585 61.314 62.100 -0.335 0.000 1.029 189 T CB 0.606 69.370 68.868 -0.172 0.000 1.094 189 T HN 0.267 nan 8.240 nan 0.000 0.515 190 Y N -0.199 120.077 120.300 -0.040 0.000 2.485 190 Y HA 0.377 4.887 4.550 -0.065 0.000 0.345 190 Y C 1.137 177.026 175.900 -0.019 0.000 0.998 190 Y CA -1.072 57.018 58.100 -0.017 0.000 1.059 190 Y CB 1.796 40.255 38.460 -0.002 0.000 1.234 190 Y HN 0.661 nan 8.280 nan 0.000 0.461 191 D N 0.732 121.224 120.400 0.154 0.000 2.103 191 D HA -0.008 4.592 4.640 -0.066 0.000 0.199 191 D C -0.179 176.207 176.300 0.144 0.000 0.978 191 D CA 1.532 55.596 54.000 0.106 0.000 0.829 191 D CB 0.431 41.282 40.800 0.086 0.000 0.981 191 D HN 0.130 nan 8.370 nan 0.000 0.464 192 V N 1.216 121.212 119.914 0.138 0.000 2.735 192 V HA 0.395 4.476 4.120 -0.066 0.000 0.310 192 V C -0.204 175.918 176.094 0.048 0.000 1.061 192 V CA -0.705 61.660 62.300 0.110 0.000 0.913 192 V CB 2.828 34.679 31.823 0.046 0.000 1.005 192 V HN -0.062 nan 8.190 nan 0.000 0.428 193 I N 4.778 125.360 120.570 0.021 0.000 2.418 193 I HA 0.508 4.638 4.170 -0.066 0.000 0.287 193 I C -0.912 175.171 176.117 -0.056 0.000 1.008 193 I CA -0.378 60.882 61.300 -0.067 0.000 1.104 193 I CB 1.936 39.890 38.000 -0.077 0.000 1.264 193 I HN 0.423 nan 8.210 nan 0.000 0.438 194 I N 6.877 127.394 120.570 -0.088 0.000 2.355 194 I HA 0.267 4.397 4.170 -0.066 0.000 0.288 194 I C -0.339 175.738 176.117 -0.067 0.000 0.999 194 I CA -0.742 60.511 61.300 -0.079 0.000 1.163 194 I CB 1.756 39.695 38.000 -0.102 0.000 1.316 194 I HN 0.194 nan 8.210 nan 0.000 0.454 195 V N 5.328 125.219 119.914 -0.038 0.000 2.304 195 V HA 0.128 4.209 4.120 -0.066 0.000 0.262 195 V C -0.037 176.059 176.094 0.003 0.000 1.061 195 V CA -0.156 62.134 62.300 -0.017 0.000 0.872 195 V CB 0.934 32.762 31.823 0.008 0.000 1.077 195 V HN 0.658 nan 8.190 nan 0.000 0.480 196 D N 3.732 124.144 120.400 0.020 0.000 2.930 196 D HA 0.189 4.789 4.640 -0.066 0.000 0.304 196 D C 0.658 177.009 176.300 0.085 0.000 1.298 196 D CA -0.140 53.928 54.000 0.112 0.000 0.949 196 D CB 0.493 41.372 40.800 0.132 0.000 1.013 196 D HN 0.558 nan 8.370 nan 0.000 0.510 197 S N -0.186 115.540 115.700 0.043 0.000 2.652 197 S HA 0.590 5.020 4.470 -0.066 0.000 0.270 197 S C 0.762 175.393 174.600 0.052 0.000 1.243 197 S CA -0.563 57.650 58.200 0.021 0.000 0.999 197 S CB 1.208 64.392 63.200 -0.027 0.000 0.973 197 S HN 0.287 nan 8.310 nan 0.000 0.544 198 S N 0.822 116.550 115.700 0.048 0.000 2.596 198 S HA 0.297 4.727 4.470 -0.066 0.000 0.262 198 S C -0.252 174.411 174.600 0.106 0.000 1.218 198 S CA -0.727 57.498 58.200 0.041 0.000 0.998 198 S CB -0.373 62.847 63.200 0.034 0.000 1.060 198 S HN 0.783 nan 8.310 nan 0.000 0.552 199 D N 1.785 122.213 120.400 0.045 0.000 2.357 199 D HA 0.231 4.831 4.640 -0.066 0.000 0.242 199 D C -1.663 174.573 176.300 -0.107 0.000 1.153 199 D CA -1.494 52.480 54.000 -0.043 0.000 0.918 199 D CB 0.204 40.989 40.800 -0.025 0.000 1.181 199 D HN 0.269 nan 8.370 nan 0.000 0.435 200 P HA -0.025 nan 4.420 nan 0.000 0.229 200 P C 0.087 177.302 177.300 -0.142 0.000 1.150 200 P CA 0.924 63.778 63.100 -0.410 0.000 0.765 200 P CB 0.187 31.460 31.700 -0.711 0.000 0.783 201 I N -0.696 119.809 120.570 -0.109 0.000 2.312 201 I HA 0.472 4.603 4.170 -0.066 0.000 0.290 201 I C 1.165 177.275 176.117 -0.011 0.000 1.008 201 I CA -0.105 61.161 61.300 -0.056 0.000 1.226 201 I CB 0.853 38.809 38.000 -0.073 0.000 1.371 201 I HN 0.099 nan 8.210 nan 0.000 0.468 202 G N 7.465 116.272 108.800 0.013 0.000 2.358 202 G HA2 -0.136 3.785 3.960 -0.066 0.000 0.198 202 G HA3 -0.136 3.785 3.960 -0.066 0.000 0.198 202 G C -2.447 172.483 174.900 0.050 0.000 1.220 202 G CA -0.509 44.617 45.100 0.042 0.000 1.187 202 G HN 0.384 nan 8.290 nan 0.000 0.544 203 P HA 0.203 nan 4.420 nan 0.000 0.221 203 P C 1.615 178.901 177.300 -0.022 0.000 1.150 203 P CA 2.364 65.472 63.100 0.013 0.000 0.800 203 P CB -0.091 31.583 31.700 -0.044 0.000 0.787 204 A N -0.104 122.724 122.820 0.013 0.000 2.238 204 A HA -0.052 4.228 4.320 -0.066 0.000 0.208 204 A C 2.147 179.810 177.584 0.130 0.000 1.177 204 A CA 0.322 52.384 52.037 0.041 0.000 0.804 204 A CB -1.058 18.024 19.000 0.136 0.000 0.823 204 A HN 0.181 nan 8.150 nan 0.000 0.482 205 E N 0.589 120.838 120.200 0.082 0.000 2.118 205 E HA -0.209 4.101 4.350 -0.066 0.000 0.195 205 E C 1.821 178.467 176.600 0.076 0.000 0.992 205 E CA 1.762 58.219 56.400 0.095 0.000 0.804 205 E CB -0.142 29.586 29.700 0.046 0.000 0.741 205 E HN 0.680 nan 8.360 nan 0.000 0.458 206 T N -1.456 113.090 114.554 -0.013 0.000 3.113 206 T HA -0.013 4.298 4.350 -0.066 0.000 0.263 206 T C 1.685 176.238 174.700 -0.245 0.000 1.143 206 T CA 0.482 62.539 62.100 -0.071 0.000 1.090 206 T CB -0.127 68.699 68.868 -0.069 0.000 0.922 206 T HN 0.170 nan 8.240 nan 0.000 0.521 207 L N -1.509 119.481 121.223 -0.387 0.000 2.616 207 L HA 0.442 4.742 4.340 -0.066 0.000 0.229 207 L C 0.278 176.823 176.870 -0.543 0.000 1.110 207 L CA -0.100 54.152 54.840 -0.980 0.000 0.884 207 L CB -0.038 41.327 42.059 -1.157 0.000 1.115 207 L HN 0.139 nan 8.230 nan 0.000 0.481 208 F N 2.057 121.965 119.950 -0.070 0.000 2.732 208 F HA 0.234 4.722 4.527 -0.065 0.000 0.312 208 F C 0.302 176.227 175.800 0.209 0.000 1.240 208 F CA -0.869 57.213 58.000 0.137 0.000 1.211 208 F CB -0.156 38.903 39.000 0.098 0.000 1.331 208 F HN 0.210 nan 8.300 nan 0.000 0.537 209 N N -2.125 116.735 118.700 0.266 0.000 2.934 209 N HA 0.215 4.915 4.740 -0.066 0.000 0.253 209 N C 0.368 175.744 175.510 -0.224 0.000 1.466 209 N CA -0.869 52.176 53.050 -0.008 0.000 0.858 209 N CB 0.685 39.172 38.487 0.001 0.000 1.459 209 N HN -0.093 nan 8.380 nan 0.000 0.532 210 Q N 0.179 119.542 119.800 -0.728 0.000 2.084 210 Q HA -0.090 4.211 4.340 -0.066 0.000 0.202 210 Q C 1.237 177.199 176.000 -0.063 0.000 0.978 210 Q CA 1.939 57.450 55.803 -0.487 0.000 0.844 210 Q CB -0.430 28.032 28.738 -0.460 0.000 0.898 210 Q HN 0.725 nan 8.270 nan 0.000 0.426 211 N N -0.907 117.769 118.700 -0.039 0.000 2.120 211 N HA -0.189 4.511 4.740 -0.066 0.000 0.188 211 N C 1.679 177.237 175.510 0.081 0.000 1.024 211 N CA 1.294 54.360 53.050 0.026 0.000 0.852 211 N CB -0.273 38.232 38.487 0.030 0.000 1.003 211 N HN 0.344 nan 8.380 nan 0.000 0.424 212 F N 1.151 121.074 119.950 -0.044 0.000 2.126 212 F HA -0.154 4.334 4.527 -0.065 0.000 0.299 212 F C 1.753 177.474 175.800 -0.131 0.000 1.096 212 F CA 1.314 59.252 58.000 -0.104 0.000 1.255 212 F CB -0.673 38.217 39.000 -0.183 0.000 0.997 212 F HN 0.065 nan 8.300 nan 0.000 0.479 213 Y N 0.678 120.996 120.300 0.031 0.000 2.293 213 Y HA -0.171 4.339 4.550 -0.067 0.000 0.291 213 Y C 2.337 178.278 175.900 0.068 0.000 1.137 213 Y CA 1.665 59.800 58.100 0.059 0.000 1.202 213 Y CB -0.520 38.069 38.460 0.215 0.000 0.990 213 Y HN 0.179 nan 8.280 nan 0.000 0.537 214 E N 0.233 120.501 120.200 0.114 0.000 2.051 214 E HA -0.229 4.081 4.350 -0.066 0.000 0.192 214 E C 1.964 178.575 176.600 0.018 0.000 0.991 214 E CA 1.416 57.845 56.400 0.048 0.000 0.799 214 E CB -0.168 29.534 29.700 0.004 0.000 0.748 214 E HN 0.463 nan 8.360 nan 0.000 0.449 215 K N 0.616 120.958 120.400 -0.096 0.000 2.057 215 K HA -0.115 4.165 4.320 -0.066 0.000 0.207 215 K C 2.164 178.652 176.600 -0.187 0.000 1.049 215 K CA 1.050 57.246 56.287 -0.151 0.000 0.931 215 K CB -0.128 32.243 32.500 -0.214 0.000 0.714 215 K HN 0.125 nan 8.250 nan 0.000 0.440 216 I N 0.031 120.416 120.570 -0.309 0.000 2.286 216 I HA -0.305 3.826 4.170 -0.066 0.000 0.248 216 I C 2.297 178.452 176.117 0.064 0.000 1.115 216 I CA 1.208 62.403 61.300 -0.175 0.000 1.392 216 I CB -0.232 37.625 38.000 -0.238 0.000 1.065 216 I HN 0.165 nan 8.210 nan 0.000 0.418 217 Y N 2.017 122.305 120.300 -0.020 0.000 2.145 217 Y HA -0.276 4.234 4.550 -0.067 0.000 0.286 217 Y C 2.174 177.998 175.900 -0.126 0.000 1.145 217 Y CA 2.122 60.126 58.100 -0.161 0.000 1.148 217 Y CB -0.473 37.794 38.460 -0.322 0.000 0.981 217 Y HN 0.201 nan 8.280 nan 0.000 0.507 218 N N -0.421 118.274 118.700 -0.008 0.000 2.396 218 N HA -0.060 4.640 4.740 -0.066 0.000 0.180 218 N C 1.524 176.976 175.510 -0.096 0.000 1.028 218 N CA 0.578 53.590 53.050 -0.064 0.000 0.893 218 N CB -0.171 38.317 38.487 0.001 0.000 0.967 218 N HN 0.382 nan 8.380 nan 0.000 0.440 219 A N 0.385 123.171 122.820 -0.056 0.000 2.251 219 A HA 0.191 4.471 4.320 -0.066 0.000 0.209 219 A C 0.553 178.166 177.584 0.049 0.000 1.187 219 A CA 0.092 52.141 52.037 0.020 0.000 0.823 219 A CB 0.038 19.099 19.000 0.102 0.000 0.846 219 A HN 0.111 nan 8.150 nan 0.000 0.486 220 L N 0.783 121.971 121.223 -0.059 0.000 2.343 220 L HA 0.276 4.577 4.340 -0.066 0.000 0.275 220 L C 0.216 177.001 176.870 -0.143 0.000 1.056 220 L CA -1.027 53.779 54.840 -0.057 0.000 0.804 220 L CB 1.131 43.152 42.059 -0.064 0.000 1.203 220 L HN 0.089 nan 8.230 nan 0.000 0.440 221 K N 2.440 122.779 120.400 -0.102 0.000 2.339 221 K HA -0.032 4.248 4.320 -0.066 0.000 0.260 221 K C -1.593 174.901 176.600 -0.177 0.000 0.989 221 K CA -0.948 55.264 56.287 -0.124 0.000 0.888 221 K CB 0.071 32.521 32.500 -0.084 0.000 0.983 221 K HN 0.288 nan 8.250 nan 0.000 0.515 222 P HA -0.160 nan 4.420 nan 0.000 0.217 222 P C 0.238 177.438 177.300 -0.166 0.000 1.148 222 P CA 1.537 64.539 63.100 -0.163 0.000 0.828 222 P CB 0.099 31.734 31.700 -0.107 0.000 0.783 223 N N -1.853 116.752 118.700 -0.159 0.000 2.401 223 N HA 0.203 4.904 4.740 -0.066 0.000 0.264 223 N C 0.483 175.780 175.510 -0.355 0.000 1.238 223 N CA -0.345 52.583 53.050 -0.204 0.000 0.889 223 N CB -0.411 38.000 38.487 -0.126 0.000 1.196 223 N HN -0.091 nan 8.380 nan 0.000 0.511 224 G N -0.400 108.217 108.800 -0.305 0.000 2.562 224 G HA2 0.470 4.390 3.960 -0.066 0.000 0.275 224 G HA3 0.470 4.390 3.960 -0.066 0.000 0.275 224 G C -1.265 173.383 174.900 -0.419 0.000 1.196 224 G CA -0.346 44.584 45.100 -0.283 0.000 0.908 224 G HN 0.186 nan 8.290 nan 0.000 0.524 225 Y N -1.586 118.759 120.300 0.074 0.000 2.446 225 Y HA 0.528 5.039 4.550 -0.066 0.000 0.345 225 Y C 0.183 176.111 175.900 0.046 0.000 0.984 225 Y CA -0.896 57.245 58.100 0.069 0.000 1.058 225 Y CB 2.196 40.676 38.460 0.033 0.000 1.220 225 Y HN 0.596 nan 8.280 nan 0.000 0.455 226 C N 4.041 123.432 119.300 0.153 0.000 2.455 226 C HA 0.898 5.318 4.460 -0.066 0.000 0.320 226 C C -0.808 174.194 174.990 0.020 0.000 1.226 226 C CA -0.595 58.456 59.018 0.054 0.000 1.569 226 C CB -0.225 27.520 27.740 0.008 0.000 2.200 226 C HN 0.724 nan 8.230 nan 0.000 0.491 227 V N 3.603 123.520 119.914 0.005 0.000 2.540 227 V HA 0.968 5.048 4.120 -0.066 0.000 0.302 227 V C -0.137 175.947 176.094 -0.017 0.000 1.035 227 V CA -0.287 62.001 62.300 -0.021 0.000 0.873 227 V CB 1.110 32.899 31.823 -0.057 0.000 0.992 227 V HN 1.334 nan 8.190 nan 0.000 0.428 228 A N 3.727 126.551 122.820 0.006 0.000 2.386 228 A HA 0.664 4.945 4.320 -0.066 0.000 0.311 228 A C -0.214 177.383 177.584 0.022 0.000 1.068 228 A CA -0.787 51.271 52.037 0.036 0.000 0.743 228 A CB 1.751 20.837 19.000 0.144 0.000 1.258 228 A HN 0.998 nan 8.150 nan 0.000 0.429 229 Q N 0.774 120.606 119.800 0.053 0.000 2.263 229 Q HA 0.041 4.342 4.340 -0.066 0.000 0.289 229 Q C -0.548 175.536 176.000 0.140 0.000 1.061 229 Q CA 0.650 56.521 55.803 0.113 0.000 0.927 229 Q CB 0.722 29.564 28.738 0.175 0.000 1.154 229 Q HN 0.776 nan 8.270 nan 0.000 0.378 230 C N 6.829 126.199 119.300 0.118 0.000 3.074 230 C HA 0.211 4.632 4.460 -0.066 0.000 0.224 230 C C -0.812 174.325 174.990 0.245 0.000 1.988 230 C CA -0.374 58.772 59.018 0.213 0.000 1.470 230 C CB -1.183 26.682 27.740 0.208 0.000 2.762 230 C HN 0.979 nan 8.230 nan 0.000 0.502 231 E N 0.642 120.940 120.200 0.163 0.000 8.774 231 E HA -0.214 4.096 4.350 -0.066 0.000 0.169 231 E C -0.227 176.550 176.600 0.294 0.000 1.453 231 E CA 1.135 57.635 56.400 0.167 0.000 2.527 231 E CB -0.945 28.762 29.700 0.012 0.000 1.274 231 E HN 0.623 nan 8.360 nan 0.000 0.438 232 S N 0.030 115.992 115.700 0.436 0.000 2.437 232 S HA 0.385 4.815 4.470 -0.066 0.000 0.305 232 S C 1.432 176.160 174.600 0.213 0.000 1.109 232 S CA -0.122 58.253 58.200 0.292 0.000 1.099 232 S CB 0.397 63.734 63.200 0.227 0.000 1.004 232 S HN 0.512 nan 8.310 nan 0.000 0.475 233 L N 3.590 124.878 121.223 0.107 0.000 2.263 233 L HA 0.100 4.400 4.340 -0.066 0.000 0.216 233 L C 1.635 178.481 176.870 -0.040 0.000 1.111 233 L CA 1.406 56.199 54.840 -0.077 0.000 0.773 233 L CB -0.911 40.975 42.059 -0.288 0.000 0.906 233 L HN 0.715 nan 8.230 nan 0.000 0.439 234 W N 0.583 121.964 121.300 0.135 0.000 2.467 234 W HA 0.123 4.745 4.660 -0.063 0.000 0.275 234 W C 2.126 178.636 176.519 -0.015 0.000 1.239 234 W CA 1.054 58.452 57.345 0.087 0.000 1.266 234 W CB 0.088 29.564 29.460 0.027 0.000 1.112 234 W HN 0.341 nan 8.180 nan 0.000 0.576 235 I N -5.372 115.246 120.570 0.081 0.000 4.730 235 I HA 0.257 4.387 4.170 -0.066 0.000 0.332 235 I C 0.221 176.221 176.117 -0.194 0.000 1.299 235 I CA -0.050 61.179 61.300 -0.118 0.000 1.294 235 I CB -0.090 37.754 38.000 -0.260 0.000 1.317 235 I HN -0.168 nan 8.210 nan 0.000 0.457 236 H N 0.836 119.977 119.070 0.118 0.000 2.502 236 H HA 0.416 4.932 4.556 -0.067 0.000 0.268 236 H C 1.183 176.533 175.328 0.035 0.000 1.177 236 H CA -0.303 55.793 56.048 0.080 0.000 0.961 236 H CB 0.970 30.787 29.762 0.091 0.000 1.737 236 H HN -0.000 nan 8.280 nan 0.000 0.569 237 V N -0.046 119.929 119.914 0.102 0.000 2.453 237 V HA -0.156 3.925 4.120 -0.066 0.000 0.247 237 V C 2.601 178.702 176.094 0.013 0.000 1.048 237 V CA 2.032 64.349 62.300 0.028 0.000 1.049 237 V CB -0.575 31.270 31.823 0.038 0.000 0.672 237 V HN 0.788 nan 8.190 nan 0.000 0.457 238 G N 0.174 108.997 108.800 0.039 0.000 2.574 238 G HA2 -0.330 3.590 3.960 -0.066 0.000 0.220 238 G HA3 -0.330 3.590 3.960 -0.066 0.000 0.220 238 G C 1.687 176.593 174.900 0.009 0.000 1.173 238 G CA 1.953 47.066 45.100 0.022 0.000 0.772 238 G HN 0.473 nan 8.290 nan 0.000 0.585 239 T N 1.265 115.847 114.554 0.046 0.000 2.737 239 T HA -0.037 4.273 4.350 -0.066 0.000 0.265 239 T C 2.430 177.147 174.700 0.028 0.000 1.038 239 T CA 1.112 63.236 62.100 0.040 0.000 1.144 239 T CB -0.206 68.685 68.868 0.038 0.000 0.866 239 T HN 0.273 nan 8.240 nan 0.000 0.434 240 I N 0.958 121.546 120.570 0.029 0.000 2.194 240 I HA -0.249 3.881 4.170 -0.066 0.000 0.246 240 I C 2.535 178.595 176.117 -0.095 0.000 1.093 240 I CA 1.459 62.741 61.300 -0.029 0.000 1.355 240 I CB -0.355 37.531 38.000 -0.191 0.000 1.046 240 I HN 0.218 nan 8.210 nan 0.000 0.413 241 K N 0.417 120.755 120.400 -0.103 0.000 2.057 241 K HA -0.145 4.135 4.320 -0.066 0.000 0.207 241 K C 1.934 178.428 176.600 -0.177 0.000 1.049 241 K CA 1.405 57.620 56.287 -0.121 0.000 0.931 241 K CB -0.266 32.181 32.500 -0.090 0.000 0.714 241 K HN 0.296 nan 8.250 nan 0.000 0.440 242 N N 0.891 119.463 118.700 -0.213 0.000 2.039 242 N HA -0.127 4.573 4.740 -0.066 0.000 0.193 242 N C 1.726 176.821 175.510 -0.692 0.000 1.044 242 N CA 1.305 54.077 53.050 -0.464 0.000 0.847 242 N CB -0.248 38.029 38.487 -0.349 0.000 1.030 242 N HN 0.060 nan 8.380 nan 0.000 0.422 243 M N 0.578 119.987 119.600 -0.318 0.000 2.144 243 M HA -0.084 4.356 4.480 -0.066 0.000 0.260 243 M C 2.095 178.267 176.300 -0.215 0.000 1.067 243 M CA 1.045 56.247 55.300 -0.163 0.000 1.095 243 M CB -0.971 31.664 32.600 0.059 0.000 1.365 243 M HN 0.154 nan 8.290 nan 0.000 0.406 244 I N -0.864 119.607 120.570 -0.165 0.000 2.353 244 I HA -0.136 3.994 4.170 -0.066 0.000 0.248 244 I C 2.486 178.540 176.117 -0.106 0.000 1.119 244 I CA 1.027 62.261 61.300 -0.110 0.000 1.417 244 I CB -0.723 37.233 38.000 -0.073 0.000 1.078 244 I HN 0.310 nan 8.210 nan 0.000 0.421 245 G N 0.298 108.998 108.800 -0.167 0.000 2.418 245 G HA2 -0.249 3.671 3.960 -0.066 0.000 0.217 245 G HA3 -0.249 3.671 3.960 -0.066 0.000 0.217 245 G C 1.418 176.333 174.900 0.025 0.000 1.158 245 G CA 0.552 45.593 45.100 -0.098 0.000 0.771 245 G HN 0.211 nan 8.290 nan 0.000 0.545 246 Y N 1.346 121.626 120.300 -0.033 0.000 2.145 246 Y HA 0.015 4.525 4.550 -0.067 0.000 0.286 246 Y C 3.123 178.997 175.900 -0.043 0.000 1.145 246 Y CA 0.253 58.336 58.100 -0.029 0.000 1.148 246 Y CB -1.183 37.254 38.460 -0.039 0.000 0.981 246 Y HN 0.269 nan 8.280 nan 0.000 0.507 247 A N 0.167 122.991 122.820 0.007 0.000 1.873 247 A HA -0.159 4.121 4.320 -0.066 0.000 0.215 247 A C 2.244 179.956 177.584 0.213 0.000 1.186 247 A CA 1.533 53.597 52.037 0.046 0.000 0.616 247 A CB -0.533 18.343 19.000 -0.206 0.000 0.823 247 A HN 0.370 nan 8.150 nan 0.000 0.442 248 K N -0.542 119.920 120.400 0.103 0.000 2.280 248 K HA -0.119 4.162 4.320 -0.066 0.000 0.202 248 K C 1.826 178.473 176.600 0.079 0.000 1.047 248 K CA 1.340 57.686 56.287 0.097 0.000 0.942 248 K CB -0.084 32.445 32.500 0.047 0.000 0.739 248 K HN 0.273 nan 8.250 nan 0.000 0.457 249 K N 0.601 121.047 120.400 0.076 0.000 2.442 249 K HA -0.042 4.239 4.320 -0.066 0.000 0.198 249 K C 1.310 177.882 176.600 -0.047 0.000 1.044 249 K CA 0.833 57.138 56.287 0.030 0.000 0.948 249 K CB 0.252 32.787 32.500 0.059 0.000 0.762 249 K HN 0.085 nan 8.250 nan 0.000 0.472 250 L N -2.705 118.495 121.223 -0.038 0.000 2.688 250 L HA 0.278 4.579 4.340 -0.066 0.000 0.216 250 L C -0.183 176.517 176.870 -0.285 0.000 1.036 250 L CA -0.415 54.236 54.840 -0.315 0.000 0.906 250 L CB 0.281 42.092 42.059 -0.414 0.000 1.501 250 L HN -0.135 nan 8.230 nan 0.000 0.489 251 F N 0.689 120.653 119.950 0.024 0.000 2.385 251 F HA 0.256 4.743 4.527 -0.066 0.000 0.336 251 F C 1.489 177.331 175.800 0.070 0.000 1.100 251 F CA -0.317 57.754 58.000 0.117 0.000 1.116 251 F CB 1.082 40.164 39.000 0.138 0.000 1.166 251 F HN -0.207 nan 8.300 nan 0.000 0.511 252 K N 0.671 121.216 120.400 0.243 0.000 2.147 252 K HA -0.069 4.211 4.320 -0.066 0.000 0.205 252 K C 0.144 176.829 176.600 0.141 0.000 1.049 252 K CA 1.284 57.659 56.287 0.147 0.000 0.936 252 K CB 0.152 32.718 32.500 0.110 0.000 0.722 252 K HN 0.275 nan 8.250 nan 0.000 0.446 253 K N 0.924 121.434 120.400 0.183 0.000 2.668 253 K HA 0.234 4.515 4.320 -0.066 0.000 0.246 253 K C -1.527 175.147 176.600 0.124 0.000 0.976 253 K CA -0.364 56.002 56.287 0.131 0.000 0.902 253 K CB 2.031 34.599 32.500 0.113 0.000 1.172 253 K HN -0.244 nan 8.250 nan 0.000 0.452 254 V N 3.090 123.061 119.914 0.094 0.000 2.435 254 V HA 0.459 4.539 4.120 -0.066 0.000 0.290 254 V C -0.101 176.049 176.094 0.093 0.000 1.030 254 V CA -0.622 61.714 62.300 0.059 0.000 0.881 254 V CB 1.642 33.485 31.823 0.034 0.000 0.983 254 V HN 0.622 nan 8.190 nan 0.000 0.445 255 E N 2.642 122.923 120.200 0.135 0.000 2.367 255 E HA 0.524 4.834 4.350 -0.066 0.000 0.273 255 E C -1.900 174.870 176.600 0.282 0.000 0.903 255 E CA -0.772 55.767 56.400 0.233 0.000 0.764 255 E CB 3.053 32.919 29.700 0.276 0.000 1.252 255 E HN 0.655 nan 8.360 nan 0.000 0.446 256 Y N 0.948 121.327 120.300 0.133 0.000 2.350 256 Y HA 0.682 5.192 4.550 -0.067 0.000 0.338 256 Y C -1.007 174.792 175.900 -0.168 0.000 0.961 256 Y CA -0.544 57.550 58.100 -0.010 0.000 1.100 256 Y CB 1.270 39.705 38.460 -0.042 0.000 1.179 256 Y HN 0.662 nan 8.280 nan 0.000 0.454 257 A N 4.452 126.883 122.820 -0.649 0.000 2.344 257 A HA 0.724 5.005 4.320 -0.066 0.000 0.307 257 A C -1.569 175.700 177.584 -0.525 0.000 1.151 257 A CA -0.913 50.650 52.037 -0.791 0.000 0.842 257 A CB 1.582 19.715 19.000 -1.445 0.000 1.350 257 A HN 0.781 nan 8.150 nan 0.000 0.459 258 N N -1.093 117.422 118.700 -0.310 0.000 2.287 258 N HA 0.620 5.320 4.740 -0.066 0.000 0.289 258 N C -1.662 173.812 175.510 -0.061 0.000 1.066 258 N CA -0.353 52.621 53.050 -0.126 0.000 0.841 258 N CB 1.265 39.754 38.487 0.003 0.000 1.599 258 N HN 0.530 nan 8.380 nan 0.000 0.476 259 I N 0.979 121.534 120.570 -0.025 0.000 2.433 259 I HA 0.351 4.481 4.170 -0.066 0.000 0.292 259 I C 0.022 176.155 176.117 0.028 0.000 1.001 259 I CA -1.026 60.268 61.300 -0.011 0.000 1.119 259 I CB 1.983 39.925 38.000 -0.097 0.000 1.289 259 I HN 0.415 nan 8.210 nan 0.000 0.438 260 S N 7.177 122.929 115.700 0.086 0.000 2.430 260 S HA 0.513 4.943 4.470 -0.066 0.000 0.282 260 S C -0.599 173.968 174.600 -0.055 0.000 1.186 260 S CA -0.257 57.989 58.200 0.076 0.000 1.060 260 S CB -0.050 63.254 63.200 0.173 0.000 0.966 260 S HN 0.526 nan 8.310 nan 0.000 0.501 261 I N 7.545 128.051 120.570 -0.107 0.000 2.563 261 I HA 0.434 4.564 4.170 -0.066 0.000 0.285 261 I C -2.085 173.866 176.117 -0.276 0.000 1.123 261 I CA -2.125 59.021 61.300 -0.256 0.000 1.059 261 I CB 2.229 39.985 38.000 -0.405 0.000 1.229 261 I HN 0.431 nan 8.210 nan 0.000 0.442 262 P HA -0.110 nan 4.420 nan 0.000 0.222 262 P C 0.970 177.920 177.300 -0.583 0.000 1.147 262 P CA 1.403 64.328 63.100 -0.291 0.000 0.790 262 P CB -0.160 31.488 31.700 -0.085 0.000 0.780 263 T N -5.866 108.348 114.554 -0.567 0.000 3.122 263 T HA 0.111 4.421 4.350 -0.066 0.000 0.250 263 T C 0.290 174.742 174.700 -0.415 0.000 1.067 263 T CA -0.284 61.438 62.100 -0.629 0.000 0.966 263 T CB -0.568 68.077 68.868 -0.371 0.000 1.002 263 T HN -0.157 nan 8.240 nan 0.000 0.542 264 Y N 1.537 121.592 120.300 -0.409 0.000 2.419 264 Y HA 0.551 5.060 4.550 -0.069 0.000 0.328 264 Y C -2.507 173.118 175.900 -0.458 0.000 1.162 264 Y CA -3.892 53.979 58.100 -0.383 0.000 1.174 264 Y CB 0.598 38.875 38.460 -0.305 0.000 1.228 264 Y HN -0.056 nan 8.280 nan 0.000 0.473 265 P HA 0.013 nan 4.420 nan 0.000 0.264 265 P C -0.029 177.100 177.300 -0.285 0.000 1.183 265 P CA 0.676 63.422 63.100 -0.590 0.000 0.763 265 P CB 0.257 31.287 31.700 -1.117 0.000 0.807 266 C N 1.874 121.031 119.300 -0.237 0.000 4.663 266 C HA -0.136 4.284 4.460 -0.066 0.000 0.272 266 C C 1.623 176.554 174.990 -0.098 0.000 1.566 266 C CA 1.045 59.984 59.018 -0.133 0.000 1.735 266 C CB -2.608 25.148 27.740 0.026 0.000 1.857 266 C HN 1.011 nan 8.230 nan 0.000 0.674 267 G N -0.967 107.746 108.800 -0.145 0.000 2.143 267 G HA2 -0.112 3.808 3.960 -0.066 0.000 0.249 267 G HA3 -0.112 3.808 3.960 -0.066 0.000 0.249 267 G C 0.158 175.044 174.900 -0.023 0.000 0.981 267 G CA 0.735 45.754 45.100 -0.135 0.000 0.665 267 G HN 2.421 nan 8.290 nan 0.000 0.528 268 C N -1.793 117.537 119.300 0.051 0.000 3.239 268 C HA 0.897 5.317 4.460 -0.066 0.000 0.317 268 C C -0.884 174.181 174.990 0.126 0.000 1.310 268 C CA -1.366 57.715 59.018 0.106 0.000 1.371 268 C CB 1.760 29.604 27.740 0.173 0.000 1.714 268 C HN 1.249 nan 8.230 nan 0.000 0.473 269 I N 1.429 122.069 120.570 0.118 0.000 2.607 269 I HA 0.741 4.872 4.170 -0.066 0.000 0.290 269 I C 0.304 176.447 176.117 0.043 0.000 1.129 269 I CA 0.156 61.518 61.300 0.102 0.000 1.042 269 I CB 2.048 40.115 38.000 0.111 0.000 1.242 269 I HN 1.296 nan 8.210 nan 0.000 0.421 270 G N 6.914 115.729 108.800 0.025 0.000 2.476 270 G HA2 0.634 4.554 3.960 -0.066 0.000 0.286 270 G HA3 0.634 4.554 3.960 -0.066 0.000 0.286 270 G C -0.806 173.860 174.900 -0.390 0.000 1.177 270 G CA -0.499 44.433 45.100 -0.280 0.000 0.870 270 G HN 0.590 nan 8.290 nan 0.000 0.528 271 I N 0.936 121.109 120.570 -0.662 0.000 2.382 271 I HA 0.202 4.332 4.170 -0.066 0.000 0.286 271 I C -0.619 175.192 176.117 -0.509 0.000 1.002 271 I CA -0.765 60.276 61.300 -0.431 0.000 1.135 271 I CB 1.996 39.794 38.000 -0.336 0.000 1.288 271 I HN 0.219 nan 8.210 nan 0.000 0.448 272 L N 7.496 128.572 121.223 -0.246 0.000 2.325 272 L HA 0.323 4.623 4.340 -0.066 0.000 0.284 272 L C -0.560 176.282 176.870 -0.047 0.000 1.089 272 L CA 0.340 55.129 54.840 -0.085 0.000 0.836 272 L CB 0.161 42.242 42.059 0.037 0.000 1.184 272 L HN 0.672 nan 8.230 nan 0.000 0.444 273 C N 4.661 123.960 119.300 -0.001 0.000 2.255 273 C HA 0.530 4.950 4.460 -0.066 0.000 0.326 273 C C -0.015 174.970 174.990 -0.009 0.000 1.258 273 C CA -0.995 58.051 59.018 0.046 0.000 1.676 273 C CB -0.512 27.350 27.740 0.203 0.000 2.314 273 C HN 0.862 nan 8.230 nan 0.000 0.509 274 C N 2.801 122.028 119.300 -0.122 0.000 2.379 274 C HA 0.764 5.185 4.460 -0.066 0.000 0.323 274 C C 0.450 175.410 174.990 -0.049 0.000 1.262 274 C CA -0.243 58.560 59.018 -0.358 0.000 1.581 274 C CB 0.709 27.680 27.740 -1.283 0.000 2.221 274 C HN 0.923 nan 8.230 nan 0.000 0.497 275 S N 0.870 116.668 115.700 0.164 0.000 2.526 275 S HA 0.397 4.827 4.470 -0.066 0.000 0.293 275 S C 0.576 175.374 174.600 0.331 0.000 1.092 275 S CA -0.599 57.747 58.200 0.244 0.000 0.980 275 S CB 1.422 64.764 63.200 0.237 0.000 1.048 275 S HN 0.744 nan 8.310 nan 0.000 0.483 276 K N 0.744 121.213 120.400 0.115 0.000 2.284 276 K HA 0.065 4.346 4.320 -0.066 0.000 0.198 276 K C 0.913 177.517 176.600 0.008 0.000 1.048 276 K CA 0.560 56.885 56.287 0.062 0.000 0.987 276 K CB 0.108 32.553 32.500 -0.092 0.000 0.800 276 K HN 0.786 nan 8.250 nan 0.000 0.486 277 T N 0.114 114.643 114.554 -0.042 0.000 2.874 277 T HA 0.067 4.378 4.350 -0.066 0.000 0.281 277 T C 0.657 175.390 174.700 0.055 0.000 0.994 277 T CA -0.598 61.504 62.100 0.002 0.000 1.015 277 T CB 1.248 70.113 68.868 -0.006 0.000 1.028 277 T HN 0.068 nan 8.240 nan 0.000 0.523 278 D N -0.199 120.230 120.400 0.049 0.000 2.348 278 D HA -0.092 4.508 4.640 -0.066 0.000 0.216 278 D C 1.900 178.234 176.300 0.056 0.000 0.970 278 D CA 1.079 55.110 54.000 0.053 0.000 0.889 278 D CB -0.643 40.178 40.800 0.036 0.000 0.912 278 D HN 0.710 nan 8.370 nan 0.000 0.524 279 T N -2.652 111.943 114.554 0.068 0.000 2.770 279 T HA 0.263 4.573 4.350 -0.066 0.000 0.263 279 T C 1.539 176.272 174.700 0.056 0.000 1.039 279 T CA 0.509 62.645 62.100 0.058 0.000 1.142 279 T CB -0.968 67.938 68.868 0.063 0.000 0.868 279 T HN 0.562 nan 8.240 nan 0.000 0.435 280 G N 0.916 109.792 108.800 0.127 0.000 2.660 280 G HA2 -0.104 3.816 3.960 -0.066 0.000 0.215 280 G HA3 -0.104 3.816 3.960 -0.066 0.000 0.215 280 G C -0.052 174.865 174.900 0.027 0.000 1.345 280 G CA -0.223 44.938 45.100 0.103 0.000 0.877 280 G HN 0.537 nan 8.290 nan 0.000 0.549 281 L N 1.015 122.181 121.223 -0.094 0.000 2.906 281 L HA 0.247 4.547 4.340 -0.066 0.000 0.255 281 L C 2.736 179.424 176.870 -0.303 0.000 1.166 281 L CA 1.032 55.787 54.840 -0.141 0.000 0.977 281 L CB 0.525 42.586 42.059 0.003 0.000 1.313 281 L HN 0.928 nan 8.230 nan 0.000 0.549 282 T N -3.376 110.815 114.554 -0.606 0.000 3.055 282 T HA -0.003 4.307 4.350 -0.066 0.000 0.265 282 T C 0.804 175.228 174.700 -0.460 0.000 1.111 282 T CA 0.483 62.073 62.100 -0.850 0.000 1.118 282 T CB -0.072 68.355 68.868 -0.736 0.000 0.909 282 T HN 0.076 nan 8.240 nan 0.000 0.501 283 K N 2.707 122.867 120.400 -0.400 0.000 2.483 283 K HA 0.419 4.699 4.320 -0.066 0.000 0.256 283 K C -2.967 173.374 176.600 -0.431 0.000 0.961 283 K CA -2.493 53.535 56.287 -0.431 0.000 0.873 283 K CB 1.932 34.291 32.500 -0.235 0.000 1.107 283 K HN 0.115 nan 8.250 nan 0.000 0.432 284 P HA -0.026 nan 4.420 nan 0.000 0.266 284 P C -0.460 176.840 177.300 -0.001 0.000 1.195 284 P CA -0.067 62.910 63.100 -0.205 0.000 0.768 284 P CB 0.628 32.312 31.700 -0.027 0.000 0.838 285 N N 1.430 120.153 118.700 0.039 0.000 2.214 285 N HA 0.052 4.753 4.740 -0.066 0.000 0.214 285 N C 0.303 175.845 175.510 0.054 0.000 1.132 285 N CA 0.269 53.344 53.050 0.042 0.000 0.856 285 N CB 0.446 38.945 38.487 0.021 0.000 1.020 285 N HN 0.575 nan 8.380 nan 0.000 0.509 286 K N -0.888 119.563 120.400 0.084 0.000 2.625 286 K HA 0.335 4.615 4.320 -0.066 0.000 0.284 286 K C -1.412 175.211 176.600 0.039 0.000 0.984 286 K CA -0.799 55.509 56.287 0.034 0.000 0.865 286 K CB 1.727 34.239 32.500 0.020 0.000 1.468 286 K HN -0.302 nan 8.250 nan 0.000 0.407 287 K N 1.592 121.951 120.400 -0.068 0.000 2.123 287 K HA 0.405 4.686 4.320 -0.066 0.000 0.259 287 K C -0.477 176.025 176.600 -0.164 0.000 0.960 287 K CA -0.846 55.382 56.287 -0.098 0.000 0.872 287 K CB 1.450 33.821 32.500 -0.216 0.000 1.079 287 K HN 0.416 nan 8.250 nan 0.000 0.440 288 L N 3.215 124.307 121.223 -0.218 0.000 2.358 288 L HA 0.179 4.479 4.340 -0.066 0.000 0.274 288 L C 0.676 177.385 176.870 -0.267 0.000 1.136 288 L CA 0.181 54.692 54.840 -0.549 0.000 0.970 288 L CB -0.031 41.484 42.059 -0.906 0.000 1.314 288 L HN 0.722 nan 8.230 nan 0.000 0.427 289 E N 0.094 120.197 120.200 -0.162 0.000 2.473 289 E HA 0.025 4.335 4.350 -0.066 0.000 0.204 289 E C 0.832 177.448 176.600 0.027 0.000 0.994 289 E CA -0.145 56.227 56.400 -0.046 0.000 0.945 289 E CB 0.739 30.403 29.700 -0.059 0.000 0.990 289 E HN 0.678 nan 8.360 nan 0.000 0.493 290 S N 1.024 116.775 115.700 0.085 0.000 2.596 290 S HA -0.014 4.416 4.470 -0.066 0.000 0.260 290 S C 1.187 175.861 174.600 0.123 0.000 1.336 290 S CA -0.367 57.904 58.200 0.118 0.000 0.993 290 S CB 1.028 64.314 63.200 0.143 0.000 0.923 290 S HN 0.235 nan 8.310 nan 0.000 0.567 291 K N 0.001 120.432 120.400 0.052 0.000 2.280 291 K HA -0.141 4.139 4.320 -0.066 0.000 0.202 291 K C 1.169 177.745 176.600 -0.039 0.000 1.047 291 K CA 1.630 57.922 56.287 0.010 0.000 0.942 291 K CB -0.301 32.194 32.500 -0.009 0.000 0.739 291 K HN 0.564 nan 8.250 nan 0.000 0.457 292 E N 0.509 120.651 120.200 -0.095 0.000 2.150 292 E HA -0.084 4.226 4.350 -0.066 0.000 0.193 292 E C 0.881 177.192 176.600 -0.482 0.000 0.985 292 E CA 1.201 57.386 56.400 -0.359 0.000 0.814 292 E CB -0.137 29.189 29.700 -0.623 0.000 0.752 292 E HN 0.478 nan 8.360 nan 0.000 0.466 293 F N -0.900 118.977 119.950 -0.122 0.000 2.695 293 F HA 0.367 4.854 4.527 -0.067 0.000 0.303 293 F C 1.818 177.575 175.800 -0.072 0.000 1.091 293 F CA 0.040 57.961 58.000 -0.130 0.000 1.300 293 F CB 0.098 38.983 39.000 -0.193 0.000 1.071 293 F HN -0.035 nan 8.300 nan 0.000 0.578 294 A N 0.555 123.418 122.820 0.071 0.000 2.131 294 A HA -0.202 4.079 4.320 -0.066 0.000 0.220 294 A C 1.807 179.404 177.584 0.021 0.000 1.158 294 A CA 1.962 54.023 52.037 0.041 0.000 0.665 294 A CB -0.630 18.378 19.000 0.014 0.000 0.795 294 A HN 0.433 nan 8.150 nan 0.000 0.460 295 D N -0.745 119.658 120.400 0.006 0.000 2.349 295 D HA 0.090 4.691 4.640 -0.066 0.000 0.214 295 D C 0.477 176.777 176.300 0.001 0.000 1.063 295 D CA -0.249 53.743 54.000 -0.013 0.000 0.847 295 D CB -0.630 40.148 40.800 -0.036 0.000 0.933 295 D HN 0.383 nan 8.370 nan 0.000 0.513 296 L N 0.686 121.945 121.223 0.061 0.000 2.578 296 L HA 0.009 4.310 4.340 -0.066 0.000 0.279 296 L C 1.467 178.376 176.870 0.065 0.000 1.227 296 L CA 0.426 55.339 54.840 0.123 0.000 0.900 296 L CB 0.620 42.803 42.059 0.207 0.000 1.144 296 L HN -0.111 nan 8.230 nan 0.000 0.496 297 K N 2.169 122.596 120.400 0.045 0.000 2.391 297 K HA 0.035 4.315 4.320 -0.066 0.000 0.197 297 K C 0.466 177.177 176.600 0.184 0.000 1.087 297 K CA 0.229 56.445 56.287 -0.118 0.000 1.012 297 K CB 0.611 32.644 32.500 -0.778 0.000 0.925 297 K HN 0.538 nan 8.250 nan 0.000 0.547 298 Y N -0.919 119.544 120.300 0.271 0.000 2.972 298 Y HA 0.147 4.658 4.550 -0.066 0.000 0.229 298 Y C -0.156 175.887 175.900 0.239 0.000 0.980 298 Y CA -0.673 57.616 58.100 0.315 0.000 1.475 298 Y CB 0.291 39.003 38.460 0.420 0.000 1.459 298 Y HN -0.121 nan 8.280 nan 0.000 0.460 299 Y N 4.262 124.841 120.300 0.466 0.000 2.810 299 Y HA 0.128 4.638 4.550 -0.067 0.000 0.332 299 Y C -0.467 175.536 175.900 0.172 0.000 1.243 299 Y CA 0.496 58.788 58.100 0.319 0.000 1.537 299 Y CB 0.022 38.702 38.460 0.367 0.000 1.265 299 Y HN 0.469 nan 8.280 nan 0.000 0.572 300 N N 2.842 121.205 118.700 -0.561 0.000 2.853 300 N HA 0.086 4.787 4.740 -0.066 0.000 0.258 300 N C -0.148 174.998 175.510 -0.608 0.000 1.444 300 N CA -0.782 52.028 53.050 -0.401 0.000 0.837 300 N CB -0.038 38.382 38.487 -0.111 0.000 1.489 300 N HN 0.548 nan 8.380 nan 0.000 0.529 301 Y N 0.072 120.199 120.300 -0.288 0.000 2.151 301 Y HA -0.178 4.333 4.550 -0.066 0.000 0.284 301 Y C 1.528 177.348 175.900 -0.132 0.000 1.166 301 Y CA 2.179 60.191 58.100 -0.146 0.000 1.163 301 Y CB 0.047 38.472 38.460 -0.059 0.000 0.974 301 Y HN 0.647 nan 8.280 nan 0.000 0.511 302 E N -0.424 119.691 120.200 -0.142 0.000 2.107 302 E HA -0.163 4.147 4.350 -0.066 0.000 0.191 302 E C 1.605 178.120 176.600 -0.143 0.000 0.982 302 E CA 1.072 57.371 56.400 -0.169 0.000 0.809 302 E CB -0.412 29.255 29.700 -0.055 0.000 0.756 302 E HN 0.656 nan 8.360 nan 0.000 0.459 303 N N 0.540 119.148 118.700 -0.154 0.000 2.461 303 N HA -0.138 4.563 4.740 -0.066 0.000 0.188 303 N C 1.388 176.899 175.510 0.003 0.000 1.134 303 N CA 0.569 53.565 53.050 -0.090 0.000 0.878 303 N CB -0.531 37.875 38.487 -0.135 0.000 0.972 303 N HN 0.353 nan 8.380 nan 0.000 0.456 304 H N 0.450 119.415 119.070 -0.175 0.000 2.290 304 H HA -0.033 4.484 4.556 -0.066 0.000 0.298 304 H C 1.377 176.810 175.328 0.176 0.000 1.087 304 H CA 2.194 58.262 56.048 0.032 0.000 1.291 304 H CB 0.255 30.015 29.762 -0.003 0.000 1.369 304 H HN 0.205 nan 8.280 nan 0.000 0.492 305 S N 0.398 116.238 115.700 0.233 0.000 2.371 305 S HA -0.088 4.343 4.470 -0.066 0.000 0.224 305 S C 2.383 177.129 174.600 0.244 0.000 1.029 305 S CA 0.604 58.912 58.200 0.180 0.000 0.978 305 S CB -0.348 62.809 63.200 -0.072 0.000 0.833 305 S HN 0.635 nan 8.310 nan 0.000 0.466 306 A N 1.899 124.796 122.820 0.127 0.000 1.940 306 A HA 0.011 4.291 4.320 -0.066 0.000 0.219 306 A C 2.342 179.988 177.584 0.104 0.000 1.176 306 A CA 1.746 53.835 52.037 0.087 0.000 0.631 306 A CB -1.105 17.914 19.000 0.031 0.000 0.814 306 A HN 0.540 nan 8.150 nan 0.000 0.446 307 A N -1.659 121.224 122.820 0.104 0.000 2.070 307 A HA 0.031 4.311 4.320 -0.066 0.000 0.220 307 A C 1.687 179.171 177.584 -0.166 0.000 1.159 307 A CA 1.229 53.244 52.037 -0.037 0.000 0.656 307 A CB -0.703 18.230 19.000 -0.111 0.000 0.800 307 A HN 0.502 nan 8.150 nan 0.000 0.453 308 F N 0.042 120.017 119.950 0.041 0.000 2.789 308 F HA 0.113 4.601 4.527 -0.065 0.000 0.300 308 F C 0.546 176.362 175.800 0.027 0.000 1.132 308 F CA 0.414 58.438 58.000 0.040 0.000 1.404 308 F CB 0.426 39.453 39.000 0.044 0.000 1.114 308 F HN -0.114 nan 8.300 nan 0.000 0.584 309 K N 2.394 122.879 120.400 0.141 0.000 2.231 309 K HA 0.358 4.638 4.320 -0.066 0.000 0.275 309 K C -0.402 176.212 176.600 0.023 0.000 1.105 309 K CA 0.131 56.463 56.287 0.075 0.000 0.931 309 K CB 0.658 33.194 32.500 0.060 0.000 1.296 309 K HN 0.214 nan 8.250 nan 0.000 0.446 310 L N 3.557 124.774 121.223 -0.010 0.000 2.375 310 L HA 0.414 4.714 4.340 -0.066 0.000 0.268 310 L C -1.822 174.965 176.870 -0.139 0.000 1.058 310 L CA -2.269 52.521 54.840 -0.085 0.000 0.803 310 L CB 0.516 42.504 42.059 -0.119 0.000 1.212 310 L HN 0.263 nan 8.230 nan 0.000 0.451 311 P HA 0.030 nan 4.420 nan 0.000 0.268 311 P C 0.145 177.274 177.300 -0.286 0.000 1.208 311 P CA -0.117 62.846 63.100 -0.228 0.000 0.777 311 P CB 0.736 32.232 31.700 -0.339 0.000 0.875 312 A N 2.826 125.583 122.820 -0.105 0.000 1.908 312 A HA -0.226 4.054 4.320 -0.066 0.000 0.218 312 A C 1.851 179.385 177.584 -0.083 0.000 1.181 312 A CA 2.027 54.027 52.037 -0.062 0.000 0.627 312 A CB -1.696 17.318 19.000 0.024 0.000 0.818 312 A HN 0.721 nan 8.150 nan 0.000 0.445 313 F N -0.337 119.560 119.950 -0.088 0.000 2.216 313 F HA -0.080 4.407 4.527 -0.066 0.000 0.300 313 F C 1.630 177.354 175.800 -0.127 0.000 1.085 313 F CA 1.331 59.272 58.000 -0.098 0.000 1.326 313 F CB -0.690 38.247 39.000 -0.105 0.000 1.027 313 F HN 0.166 nan 8.300 nan 0.000 0.497 314 L N 0.908 121.491 121.223 -1.066 0.000 2.072 314 L HA -0.014 4.286 4.340 -0.066 0.000 0.205 314 L C 2.124 178.760 176.870 -0.390 0.000 1.079 314 L CA 1.547 55.900 54.840 -0.812 0.000 0.752 314 L CB -0.880 40.601 42.059 -0.963 0.000 0.906 314 L HN 0.289 nan 8.230 nan 0.000 0.436 315 L N -0.433 120.608 121.223 -0.304 0.000 2.042 315 L HA -0.236 4.064 4.340 -0.066 0.000 0.210 315 L C 2.681 179.484 176.870 -0.112 0.000 1.076 315 L CA 1.426 56.166 54.840 -0.167 0.000 0.749 315 L CB -0.746 41.243 42.059 -0.117 0.000 0.893 315 L HN 0.305 nan 8.230 nan 0.000 0.432 316 K N -0.017 120.328 120.400 -0.091 0.000 2.103 316 K HA -0.193 4.088 4.320 -0.066 0.000 0.207 316 K C 1.998 178.572 176.600 -0.044 0.000 1.048 316 K CA 1.275 57.537 56.287 -0.041 0.000 0.930 316 K CB 0.101 32.601 32.500 -0.000 0.000 0.716 316 K HN 0.268 nan 8.250 nan 0.000 0.444 317 E N 0.507 120.667 120.200 -0.066 0.000 2.152 317 E HA -0.109 4.201 4.350 -0.066 0.000 0.192 317 E C 1.705 178.257 176.600 -0.079 0.000 0.983 317 E CA 0.888 57.254 56.400 -0.057 0.000 0.818 317 E CB 0.092 29.763 29.700 -0.050 0.000 0.758 317 E HN 0.541 nan 8.360 nan 0.000 0.467 318 I N -1.937 118.568 120.570 -0.108 0.000 3.889 318 I HA 0.291 4.421 4.170 -0.066 0.000 0.332 318 I C 1.026 177.103 176.117 -0.068 0.000 1.493 318 I CA 0.159 61.396 61.300 -0.105 0.000 1.158 318 I CB 0.431 38.338 38.000 -0.155 0.000 1.117 318 I HN -0.214 nan 8.210 nan 0.000 0.411 319 E N 0.934 121.104 120.200 -0.051 0.000 2.562 319 E HA 0.152 4.462 4.350 -0.066 0.000 0.214 319 E C 1.054 177.641 176.600 -0.022 0.000 0.979 319 E CA 0.106 56.487 56.400 -0.032 0.000 1.002 319 E CB 0.317 30.000 29.700 -0.027 0.000 1.048 319 E HN 0.318 nan 8.360 nan 0.000 0.488 320 N N 0.207 118.893 118.700 -0.023 0.000 2.383 320 N HA 0.109 4.809 4.740 -0.066 0.000 0.192 320 N C 0.258 175.757 175.510 -0.018 0.000 1.141 320 N CA 0.232 53.272 53.050 -0.016 0.000 0.851 320 N CB 0.563 39.042 38.487 -0.013 0.000 0.976 320 N HN 0.277 nan 8.380 nan 0.000 0.465 321 I N 0.000 120.555 120.570 -0.025 0.000 2.984 321 I HA 0.000 4.130 4.170 -0.066 0.000 0.288 321 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 321 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 321 I HN 0.000 nan 8.210 nan 0.000 0.494