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 3knk_1_C DATA FIRST_RESID 18 DATA SEQUENCE KVYTIDEAAR XXXXXXTAKF DETVEVHAKL GIDPRRSDQN VRGTVSLPHG DATA SEQUENCE LGKQVRVLAI AKGEKIKEAE EAGADYVGGE EIIQKILDGW MDFXXXXXXX DATA SEQUENCE XVMGAVGSKL GRILGPRGLX XNPKAGTVGF NIGEIIREIK AGRIEFRNDK DATA SEQUENCE TGAIHAPVGK ASFPPEKLAD NIRAFIRALE AHKPEGAKGT FLRSVYVTTT DATA SEQUENCE MGPSVRI 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.629 176.600 0.049 0.000 0.988 18 K CA 0.000 56.300 56.287 0.021 0.000 0.838 18 K CB 0.000 32.513 32.500 0.022 0.000 1.064 19 V N -0.483 119.483 119.914 0.086 0.000 0.695 19 V HA -0.421 3.699 4.120 0.000 0.000 0.092 19 V C 1.185 177.415 176.094 0.227 0.000 0.781 19 V CA 2.675 65.079 62.300 0.173 0.000 3.097 19 V CB -2.238 29.751 31.823 0.277 0.000 0.193 19 V HN 0.894 nan 8.190 nan 0.000 0.089 20 Y N 0.506 120.807 120.300 0.002 0.000 3.305 20 Y HA 0.630 5.180 4.550 0.000 0.000 0.323 20 Y C 1.246 177.147 175.900 0.002 0.000 1.478 20 Y CA -0.094 58.007 58.100 0.002 0.000 0.782 20 Y CB -0.730 37.732 38.460 0.003 0.000 1.178 20 Y HN 0.554 nan 8.280 nan 0.000 0.810 21 T N 0.670 114.845 114.554 -0.631 0.000 3.591 21 T HA 0.306 4.656 4.350 0.000 0.000 0.232 21 T C 0.092 174.187 174.700 -1.008 0.000 1.116 21 T CA -0.433 61.318 62.100 -0.581 0.000 1.063 21 T CB -1.630 67.080 68.868 -0.264 0.000 1.227 21 T HN 0.389 nan 8.240 nan 0.000 0.685 22 I N 3.390 123.323 120.570 -1.061 0.000 3.353 22 I HA -0.128 4.042 4.170 0.000 0.000 0.323 22 I C 0.830 176.740 176.117 -0.345 0.000 1.254 22 I CA 0.531 61.438 61.300 -0.655 0.000 1.395 22 I CB -0.316 37.552 38.000 -0.220 0.000 1.387 22 I HN 0.545 nan 8.210 nan 0.000 0.504 23 D N 5.404 125.667 120.400 -0.228 0.000 2.371 23 D HA -0.125 4.515 4.640 0.000 0.000 0.221 23 D C 1.567 177.841 176.300 -0.045 0.000 0.986 23 D CA 0.621 54.566 54.000 -0.091 0.000 0.899 23 D CB 0.326 41.127 40.800 0.002 0.000 0.902 23 D HN 0.525 nan 8.370 nan 0.000 0.530 24 E N 1.115 121.296 120.200 -0.031 0.000 2.153 24 E HA -0.094 4.256 4.350 0.000 0.000 0.194 24 E C 2.038 178.624 176.600 -0.024 0.000 0.988 24 E CA 0.860 57.254 56.400 -0.010 0.000 0.811 24 E CB -0.257 29.447 29.700 0.006 0.000 0.746 24 E HN 0.237 nan 8.360 nan 0.000 0.466 25 A N 0.547 123.339 122.820 -0.045 0.000 2.119 25 A HA 0.052 4.372 4.320 0.000 0.000 0.217 25 A C 2.240 179.797 177.584 -0.045 0.000 1.153 25 A CA 1.174 53.185 52.037 -0.043 0.000 0.692 25 A CB -0.523 18.445 19.000 -0.054 0.000 0.799 25 A HN 0.255 nan 8.150 nan 0.000 0.458 26 A N 0.824 123.612 122.820 -0.053 0.000 2.139 26 A HA -0.127 4.193 4.320 0.000 0.000 0.221 26 A C 1.644 179.198 177.584 -0.049 0.000 1.159 26 A CA 1.130 53.130 52.037 -0.062 0.000 0.662 26 A CB -0.689 18.267 19.000 -0.073 0.000 0.796 26 A HN 0.803 nan 8.150 nan 0.000 0.463 35 A N 1.270 124.104 122.820 0.023 0.000 3.389 35 A HA 0.832 5.152 4.320 0.000 0.000 0.179 35 A C -0.502 177.114 177.584 0.054 0.000 0.848 35 A CA -0.236 51.820 52.037 0.031 0.000 1.090 35 A CB -0.037 18.975 19.000 0.020 0.000 1.808 35 A HN 0.259 nan 8.150 nan 0.000 0.715 36 K N 0.647 121.080 120.400 0.054 0.000 2.440 36 K HA 0.139 4.459 4.320 0.000 0.000 0.270 36 K C -0.366 176.319 176.600 0.140 0.000 0.980 36 K CA -0.396 55.944 56.287 0.088 0.000 0.953 36 K CB -0.503 32.038 32.500 0.069 0.000 0.925 36 K HN 0.459 nan 8.250 nan 0.000 0.497 37 F N 3.288 123.236 119.950 -0.004 0.000 2.413 37 F HA -0.209 4.318 4.527 0.000 0.000 0.416 37 F C 0.514 176.307 175.800 -0.012 0.000 0.949 37 F CA 0.167 58.164 58.000 -0.005 0.000 1.162 37 F CB 0.455 39.453 39.000 -0.004 0.000 0.897 37 F HN 0.676 nan 8.300 nan 0.000 0.540 38 D N 5.841 126.044 120.400 -0.328 0.000 2.486 38 D HA -0.141 4.499 4.640 0.000 0.000 0.264 38 D C 0.912 176.965 176.300 -0.413 0.000 1.305 38 D CA 0.898 54.697 54.000 -0.335 0.000 0.986 38 D CB -0.152 40.475 40.800 -0.288 0.000 0.980 38 D HN 0.723 nan 8.370 nan 0.000 0.492 39 E N -0.662 119.307 120.200 -0.386 0.000 2.465 39 E HA -0.031 4.319 4.350 0.000 0.000 0.191 39 E C 1.098 177.608 176.600 -0.149 0.000 1.053 39 E CA 0.036 56.268 56.400 -0.280 0.000 0.869 39 E CB 0.360 29.954 29.700 -0.177 0.000 0.977 39 E HN -0.030 nan 8.360 nan 0.000 0.483 40 T N 1.197 115.681 114.554 -0.117 0.000 3.330 40 T HA 0.108 4.458 4.350 0.000 0.000 0.249 40 T C 0.222 174.876 174.700 -0.077 0.000 0.980 40 T CA -0.399 61.658 62.100 -0.071 0.000 0.920 40 T CB -0.578 68.267 68.868 -0.038 0.000 1.065 40 T HN -0.001 nan 8.240 nan 0.000 0.588 41 V N -0.701 119.149 119.914 -0.107 0.000 2.617 41 V HA 0.702 4.822 4.120 0.000 0.000 0.298 41 V C -0.053 175.979 176.094 -0.104 0.000 1.048 41 V CA -1.026 61.216 62.300 -0.098 0.000 0.964 41 V CB 1.674 33.426 31.823 -0.118 0.000 1.004 41 V HN 0.392 nan 8.190 nan 0.000 0.466 42 E N 2.319 122.461 120.200 -0.096 0.000 2.639 42 E HA 0.790 5.140 4.350 0.000 0.000 0.219 42 E C -1.227 175.296 176.600 -0.129 0.000 0.800 42 E CA -0.950 55.362 56.400 -0.147 0.000 1.002 42 E CB 1.930 31.492 29.700 -0.230 0.000 1.621 42 E HN 0.463 nan 8.360 nan 0.000 0.396 43 V N 0.863 120.671 119.914 -0.177 0.000 3.535 43 V HA 0.101 4.221 4.120 0.000 0.000 0.439 43 V C -1.265 174.774 176.094 -0.092 0.000 1.462 43 V CA -0.491 61.747 62.300 -0.103 0.000 1.966 43 V CB -0.197 31.574 31.823 -0.087 0.000 1.026 43 V HN 0.562 nan 8.190 nan 0.000 0.579 44 H N 2.010 121.066 119.070 -0.023 0.000 3.291 44 H HA 0.539 5.095 4.556 0.000 0.000 0.256 44 H C 0.949 176.268 175.328 -0.015 0.000 1.315 44 H CA 0.692 56.729 56.048 -0.018 0.000 1.521 44 H CB 0.733 30.484 29.762 -0.019 0.000 1.621 44 H HN 0.763 nan 8.280 nan 0.000 0.498 45 A N 3.201 126.082 122.820 0.101 0.000 3.054 45 A HA 0.556 4.876 4.320 0.000 0.000 0.207 45 A C 0.036 177.653 177.584 0.055 0.000 1.942 45 A CA -0.329 51.742 52.037 0.057 0.000 0.878 45 A CB 0.344 19.363 19.000 0.031 0.000 1.860 45 A HN 0.553 nan 8.150 nan 0.000 0.706 46 K N -1.000 119.420 120.400 0.033 0.000 2.062 46 K HA 0.137 4.457 4.320 0.000 0.000 0.358 46 K C -0.863 175.745 176.600 0.014 0.000 1.782 46 K CA 0.474 56.774 56.287 0.023 0.000 1.027 46 K CB -1.392 31.117 32.500 0.015 0.000 1.386 46 K HN 0.846 nan 8.250 nan 0.000 0.436 47 L N -0.513 120.718 121.223 0.013 0.000 2.994 47 L HA 0.897 5.237 4.340 0.000 0.000 0.198 47 L C 0.805 177.679 176.870 0.007 0.000 1.530 47 L CA -0.762 54.083 54.840 0.009 0.000 1.565 47 L CB -0.034 42.030 42.059 0.008 0.000 2.470 47 L HN 0.398 nan 8.230 nan 0.000 0.564 48 G N 0.280 109.083 108.800 0.005 0.000 2.333 48 G HA2 0.487 4.447 3.960 0.000 0.000 0.290 48 G HA3 0.487 4.447 3.960 0.000 0.000 0.290 48 G C -0.164 174.739 174.900 0.004 0.000 1.150 48 G CA -0.489 44.613 45.100 0.004 0.000 0.895 48 G HN 0.403 nan 8.290 nan 0.000 0.444 49 I N 1.521 122.093 120.570 0.003 0.000 3.316 49 I HA -0.238 3.932 4.170 0.000 0.000 0.349 49 I C 0.965 177.084 176.117 0.003 0.000 1.127 49 I CA 0.213 61.515 61.300 0.003 0.000 1.521 49 I CB 0.109 38.111 38.000 0.002 0.000 1.243 49 I HN 0.679 nan 8.210 nan 0.000 0.506 50 D N 5.820 126.222 120.400 0.004 0.000 2.659 50 D HA -0.030 4.610 4.640 0.000 0.000 0.264 50 D C -2.433 173.868 176.300 0.003 0.000 1.329 50 D CA -0.857 53.145 54.000 0.003 0.000 0.963 50 D CB -0.607 40.195 40.800 0.003 0.000 1.136 50 D HN 0.226 nan 8.370 nan 0.000 0.554 51 P HA 0.075 nan 4.420 nan 0.000 0.271 51 P C 0.870 178.171 177.300 0.002 0.000 1.220 51 P CA -0.395 62.706 63.100 0.002 0.000 0.768 51 P CB 0.788 32.490 31.700 0.003 0.000 0.848 52 R N 2.372 122.873 120.500 0.002 0.000 1.605 52 R HA -0.291 4.049 4.340 0.000 0.000 0.081 52 R C 0.140 176.441 176.300 0.002 0.000 0.952 52 R CA 1.945 58.046 56.100 0.002 0.000 1.559 52 R CB -1.163 29.138 30.300 0.002 0.000 0.408 52 R HN 0.553 nan 8.270 nan 0.000 0.599 53 R N 0.609 121.110 120.500 0.002 0.000 2.711 53 R HA 0.281 4.621 4.340 0.000 0.000 0.350 53 R C -0.834 175.467 176.300 0.002 0.000 1.146 53 R CA 0.385 56.486 56.100 0.002 0.000 1.190 53 R CB 1.584 31.884 30.300 0.002 0.000 1.312 53 R HN 0.541 nan 8.270 nan 0.000 0.635 54 S N -0.903 114.799 115.700 0.002 0.000 2.682 54 S HA 0.397 4.867 4.470 0.000 0.000 0.280 54 S C -1.642 172.960 174.600 0.003 0.000 1.207 54 S CA -0.698 57.504 58.200 0.003 0.000 0.987 54 S CB 1.639 64.840 63.200 0.003 0.000 1.263 54 S HN 0.171 nan 8.310 nan 0.000 0.494 55 D N -0.412 119.990 120.400 0.003 0.000 3.485 55 D HA 0.428 5.068 4.640 0.000 0.000 0.358 55 D C -1.330 174.973 176.300 0.004 0.000 1.487 55 D CA -0.303 53.699 54.000 0.004 0.000 0.922 55 D CB -0.007 40.795 40.800 0.004 0.000 1.479 55 D HN 0.753 nan 8.370 nan 0.000 0.567 56 Q N 0.039 119.842 119.800 0.005 0.000 2.814 56 Q HA 0.702 5.042 4.340 0.000 0.000 0.283 56 Q C -0.901 175.102 176.000 0.004 0.000 1.071 56 Q CA -0.735 55.070 55.803 0.004 0.000 0.849 56 Q CB 1.126 29.867 28.738 0.005 0.000 1.437 56 Q HN 0.506 nan 8.270 nan 0.000 0.492 57 N N -0.558 118.144 118.700 0.003 0.000 4.430 57 N HA 0.162 4.902 4.740 0.000 0.000 0.181 57 N C -1.268 174.243 175.510 0.001 0.000 1.061 57 N CA -0.068 52.983 53.050 0.003 0.000 1.089 57 N CB 1.546 40.035 38.487 0.003 0.000 1.586 57 N HN 0.645 nan 8.380 nan 0.000 0.881 58 V N 1.847 121.761 119.914 -0.000 0.000 3.139 58 V HA 0.437 4.557 4.120 0.000 0.000 0.307 58 V C 0.929 177.023 176.094 -0.001 0.000 1.095 58 V CA -0.440 61.859 62.300 -0.002 0.000 1.160 58 V CB 0.119 31.938 31.823 -0.006 0.000 1.003 58 V HN 0.483 nan 8.190 nan 0.000 0.489 59 R N 2.008 122.508 120.500 0.000 0.000 2.594 59 R HA 0.312 4.652 4.340 0.000 0.000 0.272 59 R C 0.622 176.923 176.300 0.002 0.000 1.074 59 R CA 0.060 56.161 56.100 0.002 0.000 1.105 59 R CB -0.452 29.849 30.300 0.003 0.000 1.008 59 R HN 1.072 nan 8.270 nan 0.000 0.472 60 G N 1.668 110.470 108.800 0.003 0.000 2.327 60 G HA2 0.177 4.137 3.960 0.000 0.000 0.278 60 G HA3 0.177 4.137 3.960 0.000 0.000 0.278 60 G C -0.003 174.900 174.900 0.005 0.000 1.145 60 G CA 0.305 45.407 45.100 0.004 0.000 1.097 60 G HN 0.879 nan 8.290 nan 0.000 0.430 61 T N -2.001 112.556 114.554 0.004 0.000 3.032 61 T HA -0.242 4.108 4.350 0.000 0.000 0.453 61 T C 0.087 174.791 174.700 0.007 0.000 0.774 61 T CA 0.034 62.138 62.100 0.006 0.000 2.352 61 T CB -2.084 66.789 68.868 0.008 0.000 1.663 61 T HN 0.975 nan 8.240 nan 0.000 0.599 62 V N 3.994 123.911 119.914 0.005 0.000 2.364 62 V HA 0.147 4.267 4.120 0.000 0.000 0.252 62 V C 2.109 178.210 176.094 0.012 0.000 1.075 62 V CA 0.588 62.892 62.300 0.007 0.000 1.033 62 V CB -0.004 31.821 31.823 0.004 0.000 1.116 62 V HN 1.046 nan 8.190 nan 0.000 0.488 63 S N 4.116 119.825 115.700 0.014 0.000 2.642 63 S HA -0.265 4.205 4.470 0.000 0.000 0.330 63 S C 1.062 175.679 174.600 0.029 0.000 1.309 63 S CA 1.858 60.070 58.200 0.020 0.000 1.141 63 S CB -0.414 62.797 63.200 0.018 0.000 1.210 63 S HN 0.802 nan 8.310 nan 0.000 0.440 64 L N 0.313 121.554 121.223 0.030 0.000 2.912 64 L HA -0.087 4.253 4.340 0.000 0.000 0.582 64 L C -2.270 174.639 176.870 0.066 0.000 1.001 64 L CA 0.291 55.158 54.840 0.045 0.000 1.305 64 L CB -0.596 41.487 42.059 0.042 0.000 1.620 64 L HN 0.171 nan 8.230 nan 0.000 0.785 65 P HA -0.038 nan 4.420 nan 0.000 0.301 65 P C 0.629 177.970 177.300 0.069 0.000 1.560 65 P CA 0.764 63.894 63.100 0.051 0.000 0.784 65 P CB -0.025 31.696 31.700 0.034 0.000 1.715 66 H N -1.272 117.804 119.070 0.010 0.000 3.580 66 H HA 0.099 4.655 4.556 0.000 0.000 0.245 66 H C 1.686 177.025 175.328 0.018 0.000 1.015 66 H CA 1.337 57.393 56.048 0.013 0.000 1.113 66 H CB 0.955 30.721 29.762 0.007 0.000 1.469 66 H HN 0.200 nan 8.280 nan 0.000 0.554 67 G N 2.572 111.474 108.800 0.169 0.000 5.186 67 G HA2 -0.388 3.572 3.960 0.000 0.000 0.291 67 G HA3 -0.388 3.572 3.960 0.000 0.000 0.291 67 G C 0.825 175.803 174.900 0.130 0.000 1.394 67 G CA 0.839 46.007 45.100 0.113 0.000 1.121 67 G HN 0.523 nan 8.290 nan 0.000 0.802 68 L N -0.421 120.924 121.223 0.204 0.000 4.613 68 L HA -0.132 4.208 4.340 0.000 0.000 0.409 68 L C 1.375 178.319 176.870 0.123 0.000 1.100 68 L CA 0.745 55.697 54.840 0.186 0.000 1.029 68 L CB -1.476 40.623 42.059 0.066 0.000 2.137 68 L HN 2.576 nan 8.230 nan 0.000 0.713 69 G N 1.117 109.974 108.800 0.095 0.000 2.290 69 G HA2 -0.278 3.682 3.960 0.000 0.000 0.270 69 G HA3 -0.278 3.682 3.960 0.000 0.000 0.270 69 G C 0.182 175.120 174.900 0.062 0.000 0.891 69 G CA 0.526 45.667 45.100 0.069 0.000 1.321 69 G HN 0.191 nan 8.290 nan 0.000 0.425 70 K N 0.541 120.970 120.400 0.050 0.000 2.130 70 K HA 0.327 4.647 4.320 0.000 0.000 0.268 70 K C 0.613 177.234 176.600 0.035 0.000 0.983 70 K CA -1.104 55.207 56.287 0.040 0.000 0.893 70 K CB 1.359 33.876 32.500 0.029 0.000 1.066 70 K HN 0.430 nan 8.250 nan 0.000 0.450 71 Q N 1.870 121.690 119.800 0.034 0.000 2.684 71 Q HA 0.050 4.390 4.340 0.000 0.000 0.233 71 Q C -0.911 175.109 176.000 0.032 0.000 1.352 71 Q CA 0.121 55.944 55.803 0.034 0.000 0.872 71 Q CB -0.592 28.165 28.738 0.033 0.000 1.674 71 Q HN 0.233 nan 8.270 nan 0.000 0.558 72 V N 4.739 124.673 119.914 0.033 0.000 2.385 72 V HA 0.261 4.381 4.120 0.000 0.000 0.269 72 V C 0.451 176.569 176.094 0.039 0.000 1.043 72 V CA -0.313 62.006 62.300 0.031 0.000 0.906 72 V CB 1.055 32.893 31.823 0.026 0.000 0.995 72 V HN 0.539 nan 8.190 nan 0.000 0.467 73 R N 3.596 124.121 120.500 0.041 0.000 3.436 73 R HA 0.290 4.630 4.340 0.000 0.000 0.247 73 R C -0.555 175.773 176.300 0.047 0.000 1.434 73 R CA -0.437 55.696 56.100 0.055 0.000 1.543 73 R CB 0.869 31.200 30.300 0.052 0.000 1.289 73 R HN 0.567 nan 8.270 nan 0.000 0.664 74 V N 3.658 123.597 119.914 0.041 0.000 2.415 74 V HA -0.071 4.049 4.120 0.000 0.000 0.252 74 V C 0.694 176.812 176.094 0.040 0.000 1.043 74 V CA 0.518 62.838 62.300 0.033 0.000 1.149 74 V CB -0.197 31.641 31.823 0.026 0.000 1.143 74 V HN 0.565 nan 8.190 nan 0.000 0.478 75 L N 5.917 127.162 121.223 0.036 0.000 2.328 75 L HA 0.554 4.894 4.340 0.000 0.000 0.280 75 L C 0.818 177.705 176.870 0.029 0.000 1.111 75 L CA -0.278 54.585 54.840 0.038 0.000 0.909 75 L CB 0.370 42.447 42.059 0.030 0.000 1.277 75 L HN 0.666 nan 8.230 nan 0.000 0.433 76 A N 4.863 127.701 122.820 0.030 0.000 2.363 76 A HA 0.237 4.557 4.320 0.000 0.000 0.270 76 A C 0.825 178.421 177.584 0.021 0.000 1.121 76 A CA -0.427 51.624 52.037 0.022 0.000 0.800 76 A CB 0.610 19.622 19.000 0.020 0.000 1.052 76 A HN 0.781 nan 8.150 nan 0.000 0.493 77 I N 1.992 122.571 120.570 0.016 0.000 3.680 77 I HA 0.040 4.210 4.170 0.000 0.000 0.306 77 I C 1.503 177.627 176.117 0.013 0.000 1.260 77 I CA 0.424 61.732 61.300 0.014 0.000 1.201 77 I CB -1.091 36.915 38.000 0.010 0.000 1.009 77 I HN 0.771 nan 8.210 nan 0.000 0.467 78 A N 1.144 123.972 122.820 0.014 0.000 2.632 78 A HA -0.133 4.187 4.320 0.000 0.000 0.229 78 A C 1.542 179.132 177.584 0.012 0.000 1.047 78 A CA 0.357 52.401 52.037 0.012 0.000 0.754 78 A CB 0.185 19.192 19.000 0.012 0.000 0.969 78 A HN 0.375 nan 8.150 nan 0.000 0.509 79 K N 1.394 121.799 120.400 0.009 0.000 2.444 79 K HA -0.137 4.183 4.320 0.000 0.000 0.200 79 K C 1.155 177.761 176.600 0.010 0.000 1.045 79 K CA 1.178 57.470 56.287 0.008 0.000 0.934 79 K CB -0.366 32.138 32.500 0.007 0.000 0.756 79 K HN 1.737 nan 8.250 nan 0.000 0.477 80 G N 1.231 110.038 108.800 0.012 0.000 2.147 80 G HA2 -0.166 3.794 3.960 0.000 0.000 0.128 80 G HA3 -0.166 3.794 3.960 0.000 0.000 0.128 80 G C -0.134 174.772 174.900 0.011 0.000 1.026 80 G CA -0.296 44.812 45.100 0.013 0.000 0.693 80 G HN 0.355 nan 8.290 nan 0.000 0.499 81 E N -0.180 120.026 120.200 0.009 0.000 3.306 81 E HA 0.269 4.619 4.350 0.000 0.000 0.197 81 E C 0.310 176.914 176.600 0.005 0.000 0.980 81 E CA -0.210 56.193 56.400 0.006 0.000 1.259 81 E CB 0.494 30.197 29.700 0.005 0.000 1.112 81 E HN 0.320 nan 8.360 nan 0.000 0.458 82 K N 1.284 121.688 120.400 0.007 0.000 3.257 82 K HA 0.259 4.579 4.320 0.000 0.000 0.196 82 K C -0.240 176.365 176.600 0.008 0.000 1.089 82 K CA -0.017 56.274 56.287 0.006 0.000 0.959 82 K CB 0.920 33.425 32.500 0.009 0.000 0.719 82 K HN 0.041 nan 8.250 nan 0.000 0.446 83 I N 0.546 121.119 120.570 0.005 0.000 3.491 83 I HA 0.183 4.353 4.170 0.000 0.000 0.332 83 I C 0.305 176.414 176.117 -0.013 0.000 1.565 83 I CA 0.047 61.350 61.300 0.004 0.000 1.050 83 I CB 0.100 38.112 38.000 0.018 0.000 1.348 83 I HN 0.088 nan 8.210 nan 0.000 0.506 84 K N 0.449 120.839 120.400 -0.017 0.000 2.590 84 K HA 0.292 4.612 4.320 0.000 0.000 0.218 84 K C 0.830 177.413 176.600 -0.027 0.000 1.536 84 K CA 0.125 56.397 56.287 -0.024 0.000 1.013 84 K CB 1.556 34.048 32.500 -0.014 0.000 1.265 84 K HN 0.016 nan 8.250 nan 0.000 0.603 85 E N -0.350 119.836 120.200 -0.022 0.000 2.835 85 E HA 0.193 4.543 4.350 0.000 0.000 0.183 85 E C -0.186 176.404 176.600 -0.017 0.000 0.934 85 E CA 0.094 56.481 56.400 -0.021 0.000 1.324 85 E CB 1.611 31.302 29.700 -0.014 0.000 1.038 85 E HN 0.193 nan 8.360 nan 0.000 0.481 86 A N 0.469 123.278 122.820 -0.017 0.000 2.390 86 A HA 0.144 4.464 4.320 0.000 0.000 0.232 86 A C 1.341 178.915 177.584 -0.017 0.000 1.233 86 A CA 0.020 52.052 52.037 -0.009 0.000 0.907 86 A CB 0.160 19.160 19.000 0.001 0.000 0.967 86 A HN 0.042 nan 8.150 nan 0.000 0.512 87 E N -0.356 119.821 120.200 -0.039 0.000 2.447 87 E HA 0.061 4.411 4.350 0.000 0.000 0.204 87 E C -0.293 176.273 176.600 -0.058 0.000 0.977 87 E CA 0.286 56.644 56.400 -0.070 0.000 0.950 87 E CB 0.404 30.028 29.700 -0.127 0.000 0.975 87 E HN 0.586 nan 8.360 nan 0.000 0.496 88 E N -0.065 120.111 120.200 -0.039 0.000 4.170 88 E HA 0.292 4.642 4.350 0.000 0.000 0.215 88 E C -0.425 176.165 176.600 -0.017 0.000 1.119 88 E CA -0.155 56.227 56.400 -0.029 0.000 1.396 88 E CB 1.574 31.254 29.700 -0.033 0.000 1.182 88 E HN 0.128 nan 8.360 nan 0.000 0.438 89 A N 0.243 123.056 122.820 -0.012 0.000 2.661 89 A HA 0.583 4.903 4.320 0.000 0.000 0.278 89 A C 1.095 178.679 177.584 -0.000 0.000 1.090 89 A CA 0.117 52.151 52.037 -0.005 0.000 0.969 89 A CB 0.493 19.491 19.000 -0.004 0.000 1.240 89 A HN 0.352 nan 8.150 nan 0.000 0.578 90 G N -1.561 107.239 108.800 0.000 0.000 2.165 90 G HA2 0.470 4.430 3.960 0.000 0.000 0.144 90 G HA3 0.470 4.430 3.960 0.000 0.000 0.144 90 G C 0.017 174.923 174.900 0.010 0.000 1.049 90 G CA 0.301 45.405 45.100 0.006 0.000 0.741 90 G HN 1.733 nan 8.290 nan 0.000 0.493 91 A N -0.501 122.322 122.820 0.005 0.000 2.533 91 A HA 0.870 5.190 4.320 0.000 0.000 0.293 91 A C 0.330 177.914 177.584 0.000 0.000 1.228 91 A CA 0.633 52.678 52.037 0.012 0.000 0.689 91 A CB 0.602 19.613 19.000 0.018 0.000 1.303 91 A HN 0.674 nan 8.150 nan 0.000 0.444 92 D N -2.892 117.518 120.400 0.017 0.000 2.403 92 D HA 0.299 4.939 4.640 0.000 0.000 0.280 92 D C -0.141 176.103 176.300 -0.094 0.000 1.091 92 D CA 0.468 54.460 54.000 -0.014 0.000 0.884 92 D CB 0.142 40.979 40.800 0.061 0.000 1.427 92 D HN 0.386 nan 8.370 nan 0.000 0.504 93 Y N -0.260 120.042 120.300 0.003 0.000 2.609 93 Y HA 0.592 5.142 4.550 0.000 0.000 0.342 93 Y C -0.868 175.034 175.900 0.003 0.000 1.058 93 Y CA -1.087 57.015 58.100 0.003 0.000 1.055 93 Y CB 2.619 41.081 38.460 0.003 0.000 1.292 93 Y HN -0.039 nan 8.280 nan 0.000 0.476 94 V N -0.885 119.181 119.914 0.254 0.000 3.178 94 V HA 1.038 5.158 4.120 0.000 0.000 0.302 94 V C -0.658 175.515 176.094 0.133 0.000 1.262 94 V CA -0.318 62.064 62.300 0.136 0.000 1.030 94 V CB 1.266 33.127 31.823 0.064 0.000 1.074 94 V HN 0.967 nan 8.190 nan 0.000 0.438 95 G N -0.624 108.222 108.800 0.077 0.000 3.183 95 G HA2 0.974 4.934 3.960 0.000 0.000 0.247 95 G HA3 0.974 4.934 3.960 0.000 0.000 0.247 95 G C -0.099 174.823 174.900 0.036 0.000 1.211 95 G CA 0.080 45.213 45.100 0.056 0.000 0.835 95 G HN 1.734 nan 8.290 nan 0.000 0.604 96 G N -1.393 107.423 108.800 0.026 0.000 3.218 96 G HA2 0.321 4.281 3.960 0.000 0.000 0.143 96 G HA3 0.321 4.281 3.960 0.000 0.000 0.143 96 G C -0.139 174.769 174.900 0.014 0.000 1.220 96 G CA 0.265 45.377 45.100 0.019 0.000 1.382 96 G HN 0.460 nan 8.290 nan 0.000 0.682 97 E N 0.364 120.571 120.200 0.012 0.000 2.481 97 E HA 0.176 4.526 4.350 0.000 0.000 0.198 97 E C 1.045 177.649 176.600 0.007 0.000 1.027 97 E CA 0.074 56.480 56.400 0.009 0.000 0.900 97 E CB 0.982 30.687 29.700 0.008 0.000 0.993 97 E HN 0.514 nan 8.360 nan 0.000 0.482 98 E N 0.259 120.464 120.200 0.008 0.000 2.474 98 E HA 0.117 4.467 4.350 0.000 0.000 0.195 98 E C 1.369 177.972 176.600 0.004 0.000 1.039 98 E CA 0.064 56.468 56.400 0.007 0.000 0.881 98 E CB 0.459 30.164 29.700 0.008 0.000 0.970 98 E HN 0.231 nan 8.360 nan 0.000 0.486 99 I N 0.461 121.034 120.570 0.005 0.000 3.783 99 I HA -0.029 4.141 4.170 0.000 0.000 0.310 99 I C 1.591 177.708 176.117 0.000 0.000 1.274 99 I CA 0.090 61.391 61.300 0.001 0.000 1.294 99 I CB 0.360 38.362 38.000 0.002 0.000 1.051 99 I HN 0.149 nan 8.210 nan 0.000 0.435 100 I N 0.434 121.006 120.570 0.002 0.000 2.585 100 I HA -0.097 4.073 4.170 0.000 0.000 0.254 100 I C 2.005 178.122 176.117 0.001 0.000 1.129 100 I CA 1.538 62.839 61.300 0.002 0.000 1.455 100 I CB -0.348 37.654 38.000 0.003 0.000 1.111 100 I HN 0.339 nan 8.210 nan 0.000 0.433 101 Q N 0.024 119.825 119.800 0.001 0.000 2.471 101 Q HA 0.081 4.421 4.340 0.000 0.000 0.259 101 Q C 2.002 178.002 176.000 -0.000 0.000 0.850 101 Q CA 0.517 56.320 55.803 0.001 0.000 0.981 101 Q CB 0.192 28.930 28.738 0.001 0.000 1.180 101 Q HN 0.365 nan 8.270 nan 0.000 0.571 102 K N 0.380 120.780 120.400 0.000 0.000 2.404 102 K HA 0.359 4.679 4.320 0.000 0.000 0.194 102 K C 1.179 177.777 176.600 -0.003 0.000 1.023 102 K CA 0.977 57.263 56.287 -0.000 0.000 1.094 102 K CB -0.289 32.212 32.500 0.001 0.000 0.841 102 K HN 0.285 nan 8.250 nan 0.000 0.523 103 I N -2.737 117.831 120.570 -0.004 0.000 4.765 103 I HA 0.596 4.766 4.170 0.000 0.000 0.349 103 I C 1.371 177.483 176.117 -0.008 0.000 1.278 103 I CA 0.551 61.847 61.300 -0.007 0.000 1.331 103 I CB 0.189 38.183 38.000 -0.009 0.000 1.570 103 I HN 0.405 nan 8.210 nan 0.000 0.538 104 L N -0.672 120.548 121.223 -0.005 0.000 3.108 104 L HA 0.779 5.119 4.340 0.000 0.000 0.251 104 L C 0.493 177.361 176.870 -0.004 0.000 1.315 104 L CA 0.979 55.816 54.840 -0.005 0.000 1.048 104 L CB -1.132 40.925 42.059 -0.003 0.000 1.432 104 L HN 0.772 nan 8.230 nan 0.000 0.543 105 D N -1.495 118.902 120.400 -0.004 0.000 2.582 105 D HA 0.551 5.191 4.640 0.000 0.000 0.246 105 D C 0.704 177.001 176.300 -0.004 0.000 1.334 105 D CA 0.785 54.783 54.000 -0.003 0.000 0.805 105 D CB 0.763 41.562 40.800 -0.003 0.000 1.087 105 D HN 0.939 nan 8.370 nan 0.000 0.499 106 G N -1.796 107.001 108.800 -0.006 0.000 2.947 106 G HA2 0.553 4.513 3.960 0.000 0.000 0.293 106 G HA3 0.553 4.513 3.960 0.000 0.000 0.293 106 G C -1.090 173.805 174.900 -0.007 0.000 1.243 106 G CA 0.169 45.265 45.100 -0.006 0.000 0.802 106 G HN 1.004 nan 8.290 nan 0.000 0.560 107 W N -1.950 119.346 121.300 -0.008 0.000 2.237 107 W HA 0.733 5.393 4.660 0.000 0.000 0.289 107 W C 0.215 176.727 176.519 -0.011 0.000 0.988 107 W CA 0.159 57.498 57.345 -0.009 0.000 1.671 107 W CB -0.347 29.109 29.460 -0.007 0.000 1.746 107 W HN 1.858 nan 8.180 nan 0.000 0.380 108 M N -0.822 118.770 119.600 -0.014 0.000 5.934 108 M HA 0.295 4.775 4.480 0.000 0.000 0.700 108 M C 0.109 176.394 176.300 -0.024 0.000 2.479 108 M CA 1.555 56.844 55.300 -0.018 0.000 0.194 108 M CB -1.231 31.359 32.600 -0.016 0.000 1.677 108 M HN 1.464 nan 8.290 nan 0.000 0.745 109 D N -0.673 119.713 120.400 -0.023 0.000 3.013 109 D HA 0.794 5.434 4.640 0.000 0.000 0.256 109 D C 1.446 177.726 176.300 -0.034 0.000 1.573 109 D CA 1.352 55.335 54.000 -0.029 0.000 1.197 109 D CB -0.861 39.926 40.800 -0.021 0.000 1.041 109 D HN 2.087 nan 8.370 nan 0.000 0.304 120 M N 0.463 120.070 119.600 0.012 0.000 2.561 120 M HA 0.763 5.243 4.480 0.000 0.000 0.166 120 M C -0.282 176.024 176.300 0.010 0.000 0.894 120 M CA 0.429 55.735 55.300 0.011 0.000 0.719 120 M CB 0.527 33.132 32.600 0.008 0.000 2.677 120 M HN 2.668 nan 8.290 nan 0.000 0.376 121 G N 1.878 110.685 108.800 0.011 0.000 4.959 121 G HA2 0.781 4.741 3.960 0.000 0.000 0.297 121 G HA3 0.781 4.741 3.960 0.000 0.000 0.297 121 G C 0.443 175.349 174.900 0.009 0.000 1.351 121 G CA 0.854 45.960 45.100 0.010 0.000 1.016 121 G HN 2.424 nan 8.290 nan 0.000 0.592 122 A N -0.154 122.671 122.820 0.009 0.000 2.557 122 A HA 0.480 4.800 4.320 0.000 0.000 0.257 122 A C 1.194 178.783 177.584 0.007 0.000 1.148 122 A CA 0.517 52.559 52.037 0.008 0.000 0.850 122 A CB -0.214 18.790 19.000 0.007 0.000 1.089 122 A HN 1.683 nan 8.150 nan 0.000 0.525 123 V N 0.482 120.400 119.914 0.007 0.000 2.458 123 V HA 0.439 4.559 4.120 0.000 0.000 0.287 123 V C 1.085 177.182 176.094 0.005 0.000 1.009 123 V CA 0.673 62.977 62.300 0.006 0.000 1.091 123 V CB -0.773 31.054 31.823 0.005 0.000 0.960 123 V HN 1.317 nan 8.190 nan 0.000 0.476 124 G N 2.756 111.559 108.800 0.005 0.000 2.582 124 G HA2 0.733 4.693 3.960 0.000 0.000 0.232 124 G HA3 0.733 4.693 3.960 0.000 0.000 0.232 124 G C 0.820 175.722 174.900 0.004 0.000 1.458 124 G CA 0.863 45.965 45.100 0.004 0.000 1.062 124 G HN 2.513 nan 8.290 nan 0.000 0.566 125 S N -2.353 113.349 115.700 0.003 0.000 4.152 125 S HA 0.120 4.590 4.470 0.000 0.000 0.623 125 S C 1.489 176.090 174.600 0.003 0.000 1.876 125 S CA 2.713 60.915 58.200 0.003 0.000 4.243 125 S CB -1.618 61.584 63.200 0.003 0.000 0.203 125 S HN 2.028 nan 8.310 nan 0.000 0.468 126 K N -0.104 120.297 120.400 0.003 0.000 2.646 126 K HA 0.853 5.173 4.320 0.000 0.000 0.206 126 K C 0.414 177.016 176.600 0.003 0.000 1.069 126 K CA 1.210 57.498 56.287 0.003 0.000 1.067 126 K CB -0.337 32.165 32.500 0.002 0.000 0.807 126 K HN 2.291 nan 8.250 nan 0.000 0.482 127 L N 0.119 121.344 121.223 0.003 0.000 2.309 127 L HA 0.922 5.262 4.340 0.000 0.000 0.282 127 L C 0.728 177.600 176.870 0.003 0.000 1.036 127 L CA -0.595 54.246 54.840 0.003 0.000 0.806 127 L CB 1.227 43.288 42.059 0.003 0.000 1.220 127 L HN 0.464 nan 8.230 nan 0.000 0.429 128 G N 1.284 110.086 108.800 0.003 0.000 2.741 128 G HA2 0.534 4.494 3.960 0.000 0.000 0.336 128 G HA3 0.534 4.494 3.960 0.000 0.000 0.336 128 G C 0.687 175.589 174.900 0.003 0.000 1.022 128 G CA 0.491 45.592 45.100 0.003 0.000 1.193 128 G HN 1.544 nan 8.290 nan 0.000 0.455 129 R N 1.053 121.555 120.500 0.004 0.000 2.346 129 R HA 0.434 4.774 4.340 0.000 0.000 0.225 129 R C 1.573 177.875 176.300 0.003 0.000 0.987 129 R CA 0.584 56.686 56.100 0.004 0.000 1.106 129 R CB -1.050 29.253 30.300 0.005 0.000 1.090 129 R HN 1.140 nan 8.270 nan 0.000 0.502 130 I N -0.449 120.123 120.570 0.003 0.000 3.600 130 I HA 0.654 4.824 4.170 0.000 0.000 0.300 130 I C 1.233 177.351 176.117 0.002 0.000 1.284 130 I CA 0.919 62.221 61.300 0.002 0.000 1.259 130 I CB -0.670 37.331 38.000 0.002 0.000 1.081 130 I HN 0.590 nan 8.210 nan 0.000 0.465 131 L N -0.356 120.868 121.223 0.002 0.000 3.347 131 L HA 0.843 5.183 4.340 0.000 0.000 0.306 131 L C 1.001 177.872 176.870 0.001 0.000 1.301 131 L CA 0.538 55.379 54.840 0.002 0.000 0.985 131 L CB -0.253 41.807 42.059 0.002 0.000 1.400 131 L HN 0.946 nan 8.230 nan 0.000 0.601 132 G N -2.772 106.029 108.800 0.001 0.000 4.469 132 G HA2 0.440 4.400 3.960 0.000 0.000 0.183 132 G HA3 0.440 4.400 3.960 0.000 0.000 0.183 132 G C -0.910 173.990 174.900 0.001 0.000 0.797 132 G CA 1.244 46.344 45.100 0.001 0.000 0.770 132 G HN 0.867 nan 8.290 nan 0.000 0.484 133 P HA 0.718 nan 4.420 nan 0.000 0.379 133 P C -0.207 177.093 177.300 0.002 0.000 1.415 133 P CA 1.352 64.453 63.100 0.002 0.000 1.586 133 P CB 0.416 32.118 31.700 0.003 0.000 1.708 134 R N -0.215 120.286 120.500 0.001 0.000 2.585 134 R HA 0.726 5.066 4.340 0.000 0.000 0.278 134 R C 0.727 177.028 176.300 0.001 0.000 1.663 134 R CA 0.748 56.848 56.100 0.001 0.000 1.592 134 R CB -0.034 30.267 30.300 0.002 0.000 1.200 134 R HN 0.716 nan 8.270 nan 0.000 0.611 135 G N -1.087 107.714 108.800 0.000 0.000 4.205 135 G HA2 0.414 4.374 3.960 0.000 0.000 0.200 135 G HA3 0.414 4.374 3.960 0.000 0.000 0.200 135 G C 0.660 175.560 174.900 -0.001 0.000 1.190 135 G CA 0.465 45.565 45.100 -0.000 0.000 0.861 135 G HN 1.476 nan 8.290 nan 0.000 0.326 140 P HA 0.927 nan 4.420 nan 0.000 0.293 140 P C -0.406 176.895 177.300 0.001 0.000 1.305 140 P CA 0.689 63.789 63.100 0.000 0.000 0.874 140 P CB 0.778 32.478 31.700 -0.000 0.000 1.288 141 K N -0.676 119.725 120.400 0.002 0.000 2.326 141 K HA 0.655 4.975 4.320 0.000 0.000 0.275 141 K C 0.193 176.795 176.600 0.004 0.000 1.018 141 K CA 0.305 56.594 56.287 0.003 0.000 0.962 141 K CB 0.392 32.894 32.500 0.003 0.000 0.953 141 K HN 1.690 nan 8.250 nan 0.000 0.475 142 A N 2.316 125.138 122.820 0.004 0.000 2.893 142 A HA 0.574 4.894 4.320 0.000 0.000 0.298 142 A C 0.493 178.080 177.584 0.004 0.000 1.227 142 A CA 0.044 52.084 52.037 0.004 0.000 0.845 142 A CB 0.275 19.277 19.000 0.004 0.000 1.430 142 A HN 1.325 nan 8.150 nan 0.000 0.493 143 G N 0.358 109.161 108.800 0.005 0.000 3.286 143 G HA2 0.665 4.625 3.960 0.000 0.000 0.173 143 G HA3 0.665 4.625 3.960 0.000 0.000 0.173 143 G C 0.924 175.827 174.900 0.005 0.000 1.704 143 G CA 0.863 45.965 45.100 0.004 0.000 1.041 143 G HN 1.080 nan 8.290 nan 0.000 0.561 144 T N -1.559 112.998 114.554 0.005 0.000 4.169 144 T HA 0.603 4.953 4.350 0.000 0.000 0.413 144 T C 0.743 175.447 174.700 0.006 0.000 1.164 144 T CA 2.427 64.530 62.100 0.005 0.000 0.996 144 T CB -0.574 68.297 68.868 0.005 0.000 1.636 144 T HN 1.707 nan 8.240 nan 0.000 0.511 145 V N -2.169 117.749 119.914 0.006 0.000 3.427 145 V HA 0.826 4.946 4.120 0.000 0.000 0.311 145 V C 0.345 176.443 176.094 0.007 0.000 1.473 145 V CA -0.443 61.861 62.300 0.007 0.000 0.978 145 V CB 1.178 33.005 31.823 0.007 0.000 1.101 145 V HN 1.361 nan 8.190 nan 0.000 0.481 146 G N -2.067 106.737 108.800 0.007 0.000 2.473 146 G HA2 0.847 4.807 3.960 0.000 0.000 0.321 146 G HA3 0.847 4.807 3.960 0.000 0.000 0.321 146 G C -1.161 173.743 174.900 0.006 0.000 1.200 146 G CA 0.108 45.212 45.100 0.007 0.000 0.963 146 G HN 2.087 nan 8.290 nan 0.000 0.483 147 F N -1.036 118.917 119.950 0.005 0.000 2.532 147 F HA 0.725 5.252 4.527 0.000 0.000 0.365 147 F C 0.405 176.207 175.800 0.004 0.000 1.112 147 F CA -0.244 57.759 58.000 0.004 0.000 1.082 147 F CB 0.693 39.696 39.000 0.004 0.000 1.319 147 F HN 1.597 nan 8.300 nan 0.000 0.457 148 N N 0.402 119.104 118.700 0.004 0.000 3.811 148 N HA 0.464 5.204 4.740 0.000 0.000 0.112 148 N C -0.157 175.354 175.510 0.003 0.000 0.877 148 N CA 0.313 53.365 53.050 0.003 0.000 3.054 148 N CB -1.346 37.143 38.487 0.002 0.000 1.325 148 N HN 2.151 nan 8.380 nan 0.000 0.799 149 I N -0.091 120.481 120.570 0.003 0.000 3.136 149 I HA 0.665 4.835 4.170 0.000 0.000 0.286 149 I C 1.587 177.705 176.117 0.002 0.000 1.091 149 I CA 0.977 62.279 61.300 0.003 0.000 1.768 149 I CB -0.824 37.178 38.000 0.004 0.000 1.240 149 I HN 0.992 nan 8.210 nan 0.000 0.738 150 G N -1.096 107.705 108.800 0.002 0.000 3.228 150 G HA2 0.582 4.542 3.960 0.000 0.000 0.245 150 G HA3 0.582 4.542 3.960 0.000 0.000 0.245 150 G C 0.371 175.271 174.900 0.001 0.000 1.051 150 G CA 1.858 46.959 45.100 0.001 0.000 0.809 150 G HN 1.200 nan 8.290 nan 0.000 0.531 151 E N -1.978 118.223 120.200 0.001 0.000 2.151 151 E HA 0.504 4.854 4.350 0.000 0.000 0.228 151 E C 0.495 177.095 176.600 0.000 0.000 1.835 151 E CA 0.471 56.871 56.400 -0.000 0.000 1.872 151 E CB -0.543 29.156 29.700 -0.002 0.000 1.671 151 E HN 1.426 nan 8.360 nan 0.000 1.062 152 I N -0.439 120.131 120.570 -0.001 0.000 3.426 152 I HA 0.788 4.958 4.170 0.000 0.000 0.333 152 I C 0.823 176.940 176.117 -0.001 0.000 1.318 152 I CA 1.037 62.337 61.300 -0.000 0.000 0.907 152 I CB -0.675 37.323 38.000 -0.002 0.000 2.298 152 I HN 2.453 nan 8.210 nan 0.000 0.769 153 I N -1.967 118.602 120.570 -0.001 0.000 3.069 153 I HA 0.993 5.163 4.170 0.000 0.000 0.324 153 I C -0.095 176.021 176.117 -0.001 0.000 1.564 153 I CA 0.435 61.734 61.300 -0.001 0.000 0.931 153 I CB 0.423 38.421 38.000 -0.003 0.000 1.237 153 I HN 1.957 nan 8.210 nan 0.000 0.482 154 R N -1.693 118.807 120.500 -0.001 0.000 3.960 154 R HA 0.890 5.230 4.340 0.000 0.000 0.136 154 R C 1.187 177.486 176.300 -0.001 0.000 0.728 154 R CA 1.669 57.769 56.100 -0.001 0.000 0.486 154 R CB -1.134 29.166 30.300 0.000 0.000 1.444 154 R HN 2.685 nan 8.270 nan 0.000 0.337 155 E N -0.417 119.783 120.200 -0.001 0.000 2.452 155 E HA 0.625 4.975 4.350 0.000 0.000 0.197 155 E C 0.741 177.340 176.600 -0.000 0.000 1.022 155 E CA 1.477 57.876 56.400 -0.001 0.000 0.890 155 E CB 0.567 30.267 29.700 -0.001 0.000 0.918 155 E HN 2.321 nan 8.360 nan 0.000 0.496 156 I N -0.836 119.734 120.570 0.000 0.000 2.495 156 I HA 0.716 4.886 4.170 0.000 0.000 0.251 156 I C -0.089 176.029 176.117 0.002 0.000 1.339 156 I CA -0.080 61.221 61.300 0.001 0.000 1.181 156 I CB 0.369 38.370 38.000 0.001 0.000 1.539 156 I HN 0.413 nan 8.210 nan 0.000 0.458 157 K N 2.528 122.929 120.400 0.002 0.000 3.135 157 K HA 0.942 5.262 4.320 0.000 0.000 0.210 157 K C 0.509 177.112 176.600 0.004 0.000 1.176 157 K CA 0.570 56.859 56.287 0.003 0.000 1.064 157 K CB 0.595 33.096 32.500 0.002 0.000 1.009 157 K HN 2.528 nan 8.250 nan 0.000 0.472 158 A N -0.304 122.519 122.820 0.005 0.000 2.262 158 A HA 0.606 4.926 4.320 0.000 0.000 0.275 158 A C 1.800 179.389 177.584 0.008 0.000 1.402 158 A CA 0.499 52.540 52.037 0.006 0.000 0.817 158 A CB -0.823 18.181 19.000 0.006 0.000 1.271 158 A HN 1.930 nan 8.150 nan 0.000 0.520 159 G N -3.568 105.238 108.800 0.011 0.000 2.361 159 G HA2 -0.039 3.921 3.960 0.000 0.000 0.294 159 G HA3 -0.039 3.921 3.960 0.000 0.000 0.294 159 G C 0.592 175.500 174.900 0.012 0.000 1.004 159 G CA 1.655 46.762 45.100 0.013 0.000 0.870 159 G HN 1.773 nan 8.290 nan 0.000 0.510 160 R N -1.790 118.717 120.500 0.012 0.000 2.432 160 R HA 0.764 5.104 4.340 0.000 0.000 0.260 160 R C 1.620 177.929 176.300 0.015 0.000 0.935 160 R CA 1.528 57.635 56.100 0.012 0.000 1.080 160 R CB -0.304 30.002 30.300 0.010 0.000 1.155 160 R HN 1.982 nan 8.270 nan 0.000 0.531 161 I N -2.405 118.176 120.570 0.017 0.000 3.931 161 I HA 0.609 4.779 4.170 0.000 0.000 0.345 161 I C 1.274 177.406 176.117 0.025 0.000 1.316 161 I CA 0.850 62.163 61.300 0.021 0.000 1.047 161 I CB -0.049 37.963 38.000 0.021 0.000 2.010 161 I HN 0.424 nan 8.210 nan 0.000 0.709 162 E N -0.028 120.187 120.200 0.025 0.000 2.046 162 E HA 0.488 4.838 4.350 0.000 0.000 0.190 162 E C 1.192 177.809 176.600 0.028 0.000 0.982 162 E CA 2.575 58.993 56.400 0.031 0.000 0.800 162 E CB -0.123 29.594 29.700 0.029 0.000 0.756 162 E HN 2.293 nan 8.360 nan 0.000 0.449 163 F N -2.879 117.082 119.950 0.019 0.000 3.630 163 F HA 0.810 5.337 4.527 0.000 0.000 0.329 163 F C 0.900 176.704 175.800 0.007 0.000 1.149 163 F CA 0.844 58.851 58.000 0.011 0.000 0.876 163 F CB 0.418 39.423 39.000 0.009 0.000 1.619 163 F HN 0.710 nan 8.300 nan 0.000 0.515 164 R N -1.261 119.239 120.500 0.000 0.000 2.892 164 R HA 0.943 5.283 4.340 0.000 0.000 0.093 164 R C 0.135 176.431 176.300 -0.005 0.000 0.584 164 R CA 1.539 57.638 56.100 -0.001 0.000 0.395 164 R CB -0.650 29.649 30.300 -0.002 0.000 0.346 164 R HN 2.862 nan 8.270 nan 0.000 0.322 165 N N -2.635 116.059 118.700 -0.009 0.000 3.575 165 N HA 0.575 5.315 4.740 0.000 0.000 0.343 165 N C -1.049 174.451 175.510 -0.018 0.000 1.574 165 N CA 1.065 54.108 53.050 -0.012 0.000 0.832 165 N CB 0.550 39.033 38.487 -0.006 0.000 2.151 165 N HN 1.829 nan 8.380 nan 0.000 0.552 166 D N -1.259 119.132 120.400 -0.015 0.000 3.018 166 D HA 0.670 5.310 4.640 0.000 0.000 0.188 166 D C 0.176 176.471 176.300 -0.008 0.000 1.300 166 D CA 0.945 54.935 54.000 -0.016 0.000 1.411 166 D CB -1.063 39.717 40.800 -0.033 0.000 1.234 166 D HN 1.196 nan 8.370 nan 0.000 0.695 167 K N -0.359 120.039 120.400 -0.002 0.000 2.410 167 K HA 0.813 5.133 4.320 0.000 0.000 0.259 167 K C 1.657 178.261 176.600 0.006 0.000 1.099 167 K CA 0.960 57.248 56.287 0.002 0.000 0.844 167 K CB -1.096 31.405 32.500 0.003 0.000 1.096 167 K HN 1.894 nan 8.250 nan 0.000 0.504 168 T N -1.724 112.834 114.554 0.007 0.000 2.649 168 T HA 0.430 4.780 4.350 0.000 0.000 0.337 168 T C 1.171 175.879 174.700 0.014 0.000 1.070 168 T CA 0.923 63.029 62.100 0.010 0.000 1.052 168 T CB -0.098 68.775 68.868 0.008 0.000 0.994 168 T HN 1.463 nan 8.240 nan 0.000 0.544 169 G N -1.236 107.573 108.800 0.016 0.000 5.253 169 G HA2 0.622 4.582 3.960 0.000 0.000 0.238 169 G HA3 0.622 4.582 3.960 0.000 0.000 0.238 169 G C 0.835 175.743 174.900 0.012 0.000 0.867 169 G CA 1.238 46.349 45.100 0.018 0.000 0.717 169 G HN 1.933 nan 8.290 nan 0.000 0.405 170 A N -0.209 122.617 122.820 0.009 0.000 3.386 170 A HA -0.282 4.038 4.320 0.000 0.000 0.340 170 A C 2.205 179.792 177.584 0.005 0.000 1.797 170 A CA 3.149 55.189 52.037 0.006 0.000 0.939 170 A CB -1.517 17.485 19.000 0.004 0.000 1.453 170 A HN 1.707 nan 8.150 nan 0.000 0.623 171 I N -0.261 120.311 120.570 0.004 0.000 3.875 171 I HA 0.595 4.765 4.170 0.000 0.000 0.329 171 I C 1.268 177.387 176.117 0.002 0.000 1.295 171 I CA 1.903 63.203 61.300 0.001 0.000 1.129 171 I CB -1.563 36.435 38.000 -0.003 0.000 1.008 171 I HN 2.481 nan 8.210 nan 0.000 0.413 172 H N -1.614 117.462 119.070 0.009 0.000 4.782 172 H HA 0.813 5.369 4.556 0.000 0.000 0.703 172 H C 0.424 175.773 175.328 0.036 0.000 1.939 172 H CA -0.135 55.924 56.048 0.018 0.000 1.630 172 H CB -0.399 29.366 29.762 0.006 0.000 3.380 172 H HN 1.212 nan 8.280 nan 0.000 0.524 173 A N 3.216 126.056 122.820 0.034 0.000 2.099 173 A HA 0.823 5.143 4.320 0.000 0.000 0.206 173 A C 0.901 178.519 177.584 0.056 0.000 1.464 173 A CA 2.099 54.157 52.037 0.035 0.000 0.603 173 A CB -1.457 17.556 19.000 0.022 0.000 1.056 173 A HN 1.949 nan 8.150 nan 0.000 0.492 174 P HA 0.154 nan 4.420 nan 0.000 0.298 174 P C 0.548 177.858 177.300 0.016 0.000 1.937 174 P CA 3.542 66.668 63.100 0.043 0.000 1.742 174 P CB -1.587 30.166 31.700 0.089 0.000 0.289 175 V N -3.627 116.259 119.914 -0.048 0.000 4.190 175 V HA 0.299 4.419 4.120 0.000 0.000 0.437 175 V C 0.578 176.519 176.094 -0.255 0.000 0.680 175 V CA 1.703 63.760 62.300 -0.404 0.000 1.799 175 V CB -1.761 29.983 31.823 -0.131 0.000 2.188 175 V HN 1.803 nan 8.190 nan 0.000 0.488 176 G N 2.942 111.587 108.800 -0.258 0.000 2.644 176 G HA2 1.141 5.101 3.960 0.000 0.000 0.307 176 G HA3 1.141 5.101 3.960 0.000 0.000 0.307 176 G C -0.165 174.648 174.900 -0.145 0.000 1.250 176 G CA 0.019 45.029 45.100 -0.150 0.000 0.996 176 G HN 2.244 nan 8.290 nan 0.000 0.489 177 K N -0.579 119.762 120.400 -0.099 0.000 2.262 177 K HA 0.801 5.121 4.320 0.000 0.000 0.282 177 K C 0.456 177.000 176.600 -0.094 0.000 1.066 177 K CA 0.042 56.275 56.287 -0.091 0.000 0.901 177 K CB 0.817 33.278 32.500 -0.065 0.000 1.089 177 K HN 1.254 nan 8.250 nan 0.000 0.476 178 A N 1.605 124.356 122.820 -0.114 0.000 2.896 178 A HA 0.849 5.169 4.320 0.000 0.000 0.232 178 A C 1.351 178.822 177.584 -0.189 0.000 1.809 178 A CA 0.712 52.672 52.037 -0.129 0.000 0.855 178 A CB -0.411 18.513 19.000 -0.127 0.000 1.773 178 A HN 1.300 nan 8.150 nan 0.000 0.644 179 S N -2.684 112.862 115.700 -0.257 0.000 2.397 179 S HA 0.761 5.231 4.470 0.000 0.000 0.261 179 S C -0.011 174.303 174.600 -0.477 0.000 1.151 179 S CA 0.089 57.984 58.200 -0.509 0.000 1.022 179 S CB -0.363 62.506 63.200 -0.552 0.000 1.187 179 S HN 2.121 nan 8.310 nan 0.000 0.473 180 F N -1.716 117.907 119.950 -0.545 0.000 2.640 180 F HA 0.854 5.381 4.527 0.000 0.000 0.324 180 F C -2.361 173.240 175.800 -0.333 0.000 1.077 180 F CA -1.798 55.903 58.000 -0.498 0.000 0.965 180 F CB 0.829 39.581 39.000 -0.413 0.000 1.351 180 F HN 0.551 nan 8.300 nan 0.000 0.487 181 P HA 0.545 nan 4.420 nan 0.000 0.254 181 P C -1.973 175.335 177.300 0.014 0.000 1.631 181 P CA 0.711 63.705 63.100 -0.176 0.000 0.861 181 P CB -1.331 30.265 31.700 -0.173 0.000 1.663 182 P HA 0.710 nan 4.420 nan 0.000 0.186 182 P C -0.744 176.660 177.300 0.173 0.000 1.881 182 P CA 0.720 63.931 63.100 0.184 0.000 1.276 182 P CB 0.112 31.990 31.700 0.296 0.000 1.649 183 E N -0.880 119.386 120.200 0.110 0.000 3.930 183 E HA 0.494 4.844 4.350 0.000 0.000 0.349 183 E C 0.384 177.027 176.600 0.071 0.000 1.115 183 E CA 0.397 56.841 56.400 0.073 0.000 0.875 183 E CB -0.842 28.908 29.700 0.083 0.000 1.159 183 E HN 0.580 nan 8.360 nan 0.000 0.540 184 K N 0.296 120.729 120.400 0.055 0.000 2.017 184 K HA 0.716 5.036 4.320 0.000 0.000 0.207 184 K C 2.423 179.079 176.600 0.094 0.000 1.035 184 K CA 2.749 59.075 56.287 0.065 0.000 0.947 184 K CB -0.641 31.887 32.500 0.047 0.000 0.749 184 K HN 2.006 nan 8.250 nan 0.000 0.443 185 L N -0.483 120.783 121.223 0.072 0.000 2.693 185 L HA 0.788 5.128 4.340 0.000 0.000 0.235 185 L C 2.102 179.015 176.870 0.070 0.000 1.127 185 L CA 0.987 55.876 54.840 0.082 0.000 0.914 185 L CB -0.617 41.452 42.059 0.016 0.000 1.193 185 L HN 0.713 nan 8.230 nan 0.000 0.502 186 A N -1.249 121.600 122.820 0.049 0.000 2.465 186 A HA 0.450 4.770 4.320 0.000 0.000 0.255 186 A C 1.526 179.137 177.584 0.045 0.000 1.274 186 A CA 1.038 53.086 52.037 0.018 0.000 0.920 186 A CB -0.695 18.282 19.000 -0.039 0.000 1.033 186 A HN 0.728 nan 8.150 nan 0.000 0.516 187 D N -0.744 119.723 120.400 0.112 0.000 2.327 187 D HA 0.135 4.775 4.640 0.000 0.000 0.205 187 D C 1.106 177.498 176.300 0.153 0.000 0.989 187 D CA 0.744 54.854 54.000 0.183 0.000 0.873 187 D CB -0.867 40.007 40.800 0.123 0.000 0.955 187 D HN 0.657 nan 8.370 nan 0.000 0.515 188 N N -0.246 118.533 118.700 0.132 0.000 2.683 188 N HA 0.483 5.223 4.740 0.000 0.000 0.256 188 N C 1.669 177.240 175.510 0.101 0.000 1.270 188 N CA 0.684 53.802 53.050 0.113 0.000 0.954 188 N CB -1.045 37.555 38.487 0.189 0.000 1.289 188 N HN 0.773 nan 8.380 nan 0.000 0.508 189 I N -0.362 120.283 120.570 0.126 0.000 2.188 189 I HA 0.127 4.297 4.170 0.000 0.000 0.237 189 I C 2.884 179.048 176.117 0.078 0.000 1.073 189 I CA 1.985 63.356 61.300 0.118 0.000 1.359 189 I CB -1.595 36.536 38.000 0.219 0.000 1.083 189 I HN 0.732 nan 8.210 nan 0.000 0.412 190 R N 0.888 121.424 120.500 0.060 0.000 2.249 190 R HA 0.156 4.496 4.340 0.000 0.000 0.230 190 R C 2.471 178.780 176.300 0.016 0.000 1.121 190 R CA 2.131 58.242 56.100 0.019 0.000 0.997 190 R CB -1.957 28.330 30.300 -0.021 0.000 0.867 190 R HN 1.384 nan 8.270 nan 0.000 0.465 191 A N -0.490 122.347 122.820 0.029 0.000 1.883 191 A HA 0.178 4.498 4.320 0.000 0.000 0.217 191 A C 2.472 180.075 177.584 0.032 0.000 1.186 191 A CA 1.938 53.993 52.037 0.030 0.000 0.624 191 A CB -0.716 18.317 19.000 0.055 0.000 0.822 191 A HN 1.307 nan 8.150 nan 0.000 0.444 192 F N -1.159 118.813 119.950 0.037 0.000 2.645 192 F HA 0.542 5.069 4.527 0.000 0.000 0.300 192 F C 1.490 177.303 175.800 0.023 0.000 1.115 192 F CA 0.510 58.528 58.000 0.030 0.000 1.355 192 F CB -0.838 38.181 39.000 0.031 0.000 1.026 192 F HN 0.517 nan 8.300 nan 0.000 0.536 193 I N -1.546 119.036 120.570 0.020 0.000 4.050 193 I HA 0.664 4.834 4.170 0.000 0.000 0.327 193 I C 1.179 177.301 176.117 0.007 0.000 1.473 193 I CA 1.055 62.364 61.300 0.015 0.000 1.124 193 I CB -0.758 37.254 38.000 0.020 0.000 1.129 193 I HN 0.546 nan 8.210 nan 0.000 0.428 194 R N -0.052 120.452 120.500 0.006 0.000 3.749 194 R HA 0.700 5.040 4.340 0.000 0.000 0.142 194 R C 2.159 178.461 176.300 0.003 0.000 0.750 194 R CA 0.940 57.040 56.100 -0.001 0.000 1.004 194 R CB -0.870 29.425 30.300 -0.009 0.000 1.509 194 R HN 1.511 nan 8.270 nan 0.000 0.494 195 A N 1.020 123.843 122.820 0.006 0.000 2.207 195 A HA 0.492 4.812 4.320 0.000 0.000 0.205 195 A C 1.643 179.233 177.584 0.010 0.000 1.310 195 A CA 1.648 53.691 52.037 0.009 0.000 0.926 195 A CB -1.202 17.805 19.000 0.013 0.000 0.778 195 A HN 1.535 nan 8.150 nan 0.000 0.497 196 L N -3.309 117.919 121.223 0.009 0.000 3.128 196 L HA 0.681 5.021 4.340 0.000 0.000 0.277 196 L C 1.384 178.258 176.870 0.007 0.000 1.171 196 L CA 1.028 55.874 54.840 0.009 0.000 1.008 196 L CB -1.235 40.830 42.059 0.010 0.000 1.442 196 L HN 0.540 nan 8.230 nan 0.000 0.584 197 E N 0.602 120.806 120.200 0.005 0.000 2.545 197 E HA 0.647 4.997 4.350 0.000 0.000 0.271 197 E C 0.644 177.246 176.600 0.004 0.000 1.508 197 E CA 0.278 56.680 56.400 0.004 0.000 1.774 197 E CB -0.430 29.271 29.700 0.002 0.000 1.460 197 E HN 1.611 nan 8.360 nan 0.000 0.449 198 A N -0.015 122.807 122.820 0.005 0.000 3.158 198 A HA 0.602 4.922 4.320 0.000 0.000 0.319 198 A C 0.844 178.430 177.584 0.005 0.000 1.204 198 A CA 0.477 52.517 52.037 0.005 0.000 0.992 198 A CB -0.701 18.302 19.000 0.006 0.000 1.110 198 A HN 1.044 nan 8.150 nan 0.000 0.519 199 H N -1.077 117.996 119.070 0.004 0.000 3.398 199 H HA 0.562 5.118 4.556 0.000 0.000 0.260 199 H C 0.989 176.319 175.328 0.004 0.000 1.189 199 H CA 1.000 57.051 56.048 0.004 0.000 1.145 199 H CB -0.039 29.725 29.762 0.004 0.000 1.599 199 H HN 0.801 nan 8.280 nan 0.000 0.615 200 K N 0.964 121.366 120.400 0.004 0.000 2.675 200 K HA 0.671 4.991 4.320 0.000 0.000 0.213 200 K C -1.826 174.776 176.600 0.004 0.000 1.074 200 K CA -0.312 55.977 56.287 0.003 0.000 1.172 200 K CB -0.911 31.591 32.500 0.003 0.000 0.927 200 K HN 0.812 nan 8.250 nan 0.000 0.471 201 P HA 0.714 nan 4.420 nan 0.000 0.285 201 P C 0.352 177.654 177.300 0.003 0.000 1.280 201 P CA 0.797 63.899 63.100 0.004 0.000 0.862 201 P CB 1.400 33.102 31.700 0.004 0.000 1.153 202 E N -0.629 119.573 120.200 0.003 0.000 2.949 202 E HA 0.561 4.911 4.350 0.000 0.000 0.182 202 E C 0.922 177.524 176.600 0.003 0.000 1.154 202 E CA 0.660 57.062 56.400 0.003 0.000 1.205 202 E CB 0.126 29.828 29.700 0.003 0.000 1.865 202 E HN 1.091 nan 8.360 nan 0.000 0.516 203 G N -0.475 108.326 108.800 0.003 0.000 2.718 203 G HA2 0.660 4.620 3.960 0.000 0.000 0.302 203 G HA3 0.660 4.620 3.960 0.000 0.000 0.302 203 G C -0.165 174.737 174.900 0.002 0.000 2.393 203 G CA 0.781 45.883 45.100 0.002 0.000 0.854 203 G HN 1.067 nan 8.290 nan 0.000 0.388 204 A N 1.233 124.055 122.820 0.003 0.000 2.677 204 A HA 1.007 5.327 4.320 0.000 0.000 0.197 204 A C 1.242 178.828 177.584 0.002 0.000 1.471 204 A CA 1.263 53.302 52.037 0.002 0.000 1.527 204 A CB -0.512 18.489 19.000 0.003 0.000 1.695 204 A HN 1.367 nan 8.150 nan 0.000 0.557 205 K N -0.749 119.653 120.400 0.003 0.000 3.908 205 K HA 0.623 4.943 4.320 0.000 0.000 0.232 205 K C 0.628 177.230 176.600 0.003 0.000 1.059 205 K CA 0.240 56.529 56.287 0.003 0.000 1.818 205 K CB -0.698 31.803 32.500 0.002 0.000 2.817 205 K HN 2.032 nan 8.250 nan 0.000 0.754 206 G N -0.023 108.779 108.800 0.003 0.000 2.704 206 G HA2 0.568 4.528 3.960 0.000 0.000 0.280 206 G HA3 0.568 4.528 3.960 0.000 0.000 0.280 206 G C 0.149 175.051 174.900 0.005 0.000 1.499 206 G CA 0.384 45.486 45.100 0.004 0.000 1.146 206 G HN 1.047 nan 8.290 nan 0.000 0.558 207 T N -0.895 113.662 114.554 0.006 0.000 2.872 207 T HA 0.519 4.869 4.350 0.000 0.000 0.292 207 T C 0.240 174.944 174.700 0.007 0.000 1.036 207 T CA 1.869 63.974 62.100 0.007 0.000 1.136 207 T CB -0.299 68.574 68.868 0.008 0.000 1.052 207 T HN 2.022 nan 8.240 nan 0.000 0.512 208 F N -0.269 119.686 119.950 0.008 0.000 2.877 208 F HA 0.932 5.459 4.527 0.000 0.000 0.319 208 F C 0.553 176.358 175.800 0.008 0.000 1.174 208 F CA -0.855 57.149 58.000 0.007 0.000 0.903 208 F CB 0.093 39.096 39.000 0.005 0.000 1.357 208 F HN 2.509 nan 8.300 nan 0.000 0.472 209 L N -1.513 119.714 121.223 0.007 0.000 0.722 209 L HA 0.527 4.867 4.340 0.000 0.000 0.359 209 L C -0.220 176.658 176.870 0.014 0.000 1.004 209 L CA 1.744 56.588 54.840 0.006 0.000 1.220 209 L CB -2.516 39.544 42.059 0.002 0.000 0.106 209 L HN 3.585 nan 8.230 nan 0.000 0.138 210 R N 0.654 121.163 120.500 0.015 0.000 3.682 210 R HA 1.214 5.554 4.340 0.000 0.000 0.263 210 R C 0.643 176.957 176.300 0.024 0.000 0.907 210 R CA 1.562 57.681 56.100 0.030 0.000 0.758 210 R CB -0.598 29.719 30.300 0.029 0.000 1.758 210 R HN 3.562 nan 8.270 nan 0.000 0.430 211 S N -2.855 112.863 115.700 0.030 0.000 2.630 211 S HA 0.959 5.429 4.470 0.000 0.000 0.278 211 S C -0.223 174.384 174.600 0.012 0.000 1.136 211 S CA 0.431 58.639 58.200 0.013 0.000 1.094 211 S CB -1.218 61.991 63.200 0.015 0.000 1.232 211 S HN 2.622 nan 8.310 nan 0.000 0.452 212 V N -2.812 117.101 119.914 -0.001 0.000 3.098 212 V HA 1.120 5.240 4.120 0.000 0.000 0.310 212 V C 1.113 177.195 176.094 -0.019 0.000 1.515 212 V CA 0.226 62.514 62.300 -0.020 0.000 1.020 212 V CB -0.129 31.664 31.823 -0.050 0.000 1.053 212 V HN 2.948 nan 8.190 nan 0.000 0.476 213 Y N -2.655 117.619 120.300 -0.044 0.000 2.516 213 Y HA 0.438 4.988 4.550 0.000 0.000 0.022 213 Y C 0.228 176.118 175.900 -0.016 0.000 1.711 213 Y CA 0.235 58.308 58.100 -0.044 0.000 1.412 213 Y CB -1.730 36.703 38.460 -0.045 0.000 2.058 213 Y HN 2.844 nan 8.280 nan 0.000 0.255 214 V N 0.207 120.108 119.914 -0.022 0.000 3.202 214 V HA 1.116 5.236 4.120 0.000 0.000 0.306 214 V C 1.645 177.734 176.094 -0.008 0.000 1.283 214 V CA 0.612 62.913 62.300 0.002 0.000 1.065 214 V CB 1.109 32.938 31.823 0.010 0.000 1.079 214 V HN 3.168 nan 8.190 nan 0.000 0.448 215 T N -0.892 113.663 114.554 0.003 0.000 3.935 215 T HA 0.208 4.558 4.350 0.000 0.000 0.346 215 T C 1.464 176.160 174.700 -0.006 0.000 0.758 215 T CA 4.137 66.237 62.100 -0.000 0.000 1.874 215 T CB -2.038 66.828 68.868 -0.003 0.000 1.875 215 T HN 3.001 nan 8.240 nan 0.000 0.802 216 T N -3.878 110.672 114.554 -0.006 0.000 3.769 216 T HA 0.848 5.198 4.350 0.000 0.000 0.271 216 T C 1.652 176.347 174.700 -0.009 0.000 0.931 216 T CA 1.926 64.019 62.100 -0.011 0.000 1.159 216 T CB -0.150 68.706 68.868 -0.021 0.000 1.083 216 T HN 2.237 nan 8.240 nan 0.000 0.418 217 T N -1.360 113.190 114.554 -0.007 0.000 2.655 217 T HA 0.745 5.095 4.350 0.000 0.000 0.242 217 T C -0.546 174.154 174.700 0.000 0.000 2.144 217 T CA 1.048 63.145 62.100 -0.005 0.000 0.923 217 T CB -0.810 68.051 68.868 -0.011 0.000 2.308 217 T HN 2.060 nan 8.240 nan 0.000 0.359 218 M N 0.632 120.229 119.600 -0.005 0.000 2.296 218 M HA 0.782 5.262 4.480 0.000 0.000 0.268 218 M C 0.312 176.604 176.300 -0.014 0.000 1.048 218 M CA 0.040 55.339 55.300 -0.001 0.000 0.966 218 M CB 0.537 33.146 32.600 0.015 0.000 1.912 218 M HN 2.329 nan 8.290 nan 0.000 0.484 219 G N 1.945 110.731 108.800 -0.025 0.000 2.661 219 G HA2 0.730 4.690 3.960 0.000 0.000 0.272 219 G HA3 0.730 4.690 3.960 0.000 0.000 0.272 219 G C -1.968 172.915 174.900 -0.027 0.000 1.296 219 G CA -0.025 45.053 45.100 -0.036 0.000 0.998 219 G HN 1.708 nan 8.290 nan 0.000 0.553 220 P HA 0.773 nan 4.420 nan 0.000 0.237 220 P C -0.728 176.560 177.300 -0.021 0.000 1.716 220 P CA 0.761 63.849 63.100 -0.021 0.000 1.473 220 P CB 0.970 32.660 31.700 -0.016 0.000 1.217 221 S N 0.334 116.024 115.700 -0.017 0.000 2.588 221 S HA 0.943 5.413 4.470 0.000 0.000 0.269 221 S C 0.549 175.148 174.600 -0.001 0.000 1.157 221 S CA 0.139 58.333 58.200 -0.009 0.000 0.824 221 S CB 0.396 63.585 63.200 -0.019 0.000 1.126 221 S HN 0.825 nan 8.310 nan 0.000 0.464 222 V N -0.092 119.826 119.914 0.008 0.000 4.164 222 V HA 0.890 5.010 4.120 0.000 0.000 0.262 222 V C 0.961 177.063 176.094 0.013 0.000 0.858 222 V CA 1.375 63.682 62.300 0.011 0.000 0.792 222 V CB -0.830 31.002 31.823 0.015 0.000 1.143 222 V HN 2.071 nan 8.190 nan 0.000 0.368 223 R N -2.515 117.995 120.500 0.017 0.000 3.034 223 R HA 1.042 5.382 4.340 0.000 0.000 0.264 223 R C -0.381 175.932 176.300 0.021 0.000 1.030 223 R CA 0.785 56.897 56.100 0.019 0.000 0.903 223 R CB 0.243 30.551 30.300 0.014 0.000 1.414 223 R HN 2.672 nan 8.270 nan 0.000 0.429 224 I N 0.000 120.582 120.570 0.020 0.000 2.984 224 I HA 0.000 4.170 4.170 0.000 0.000 0.288 224 I CA 0.000 nan 61.300 nan 0.000 1.566 224 I CB 0.000 nan 38.000 nan 0.000 1.214 224 I HN 0.000 nan 8.210 nan 0.000 0.494