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 2i3y_1_A DATA FIRST_RESID 31 DATA SEQUENCE DCHKDEKGTI YDYEAIALNK NEYVSFKQYV GKHILFVNVA TYCGLTAQYP DATA SEQUENCE ELNALQEELK PYGLVVLGFP CNQFGKQEPG DNKEILPGLK YVRPGGGFVP DATA SEQUENCE SFQLFEKGDV NGEKEQKVFS FLKHSCPHPS EILGTFKSIS WDPVKVHDIR DATA SEQUENCE WNFEKFLVGP DGIPVMRWSH RATVSSVKTD ILAYLKQF 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 31 D HA 0.000 nan 4.640 nan 0.000 0.175 31 D C 0.000 176.319 176.300 0.032 0.000 2.045 31 D CA 0.000 54.015 54.000 0.025 0.000 0.868 31 D CB 0.000 40.810 40.800 0.017 0.000 0.688 32 C N 1.724 121.049 119.300 0.042 0.000 2.811 32 C HA 0.660 5.120 4.460 -0.000 0.000 0.352 32 C C -1.261 173.777 174.990 0.079 0.000 1.098 32 C CA -0.484 58.562 59.018 0.048 0.000 1.295 32 C CB 0.520 28.272 27.740 0.019 0.000 1.758 32 C HN 0.397 nan 8.230 nan 0.000 0.488 33 H N 3.172 122.243 119.070 0.002 0.000 2.481 33 H HA 0.647 5.202 4.556 -0.000 0.000 0.333 33 H C -0.007 175.323 175.328 0.003 0.000 1.066 33 H CA 0.399 56.448 56.048 0.002 0.000 1.209 33 H CB 1.148 30.911 29.762 0.002 0.000 1.445 33 H HN 0.983 nan 8.280 nan 0.000 0.488 34 K N 3.698 123.819 120.400 -0.466 0.000 2.253 34 K HA 0.243 4.563 4.320 -0.000 0.000 0.277 34 K C -0.490 175.855 176.600 -0.424 0.000 1.053 34 K CA -0.625 55.477 56.287 -0.307 0.000 0.892 34 K CB 0.436 32.816 32.500 -0.199 0.000 1.102 34 K HN 0.873 nan 8.250 nan 0.000 0.469 35 D N 2.243 122.564 120.400 -0.132 0.000 2.339 35 D HA 0.365 5.004 4.640 -0.000 0.000 0.256 35 D C 0.294 176.580 176.300 -0.022 0.000 1.214 35 D CA 0.576 54.574 54.000 -0.004 0.000 0.877 35 D CB 0.715 41.568 40.800 0.089 0.000 1.111 35 D HN 0.692 nan 8.370 nan 0.000 0.478 36 E N 2.342 122.530 120.200 -0.020 0.000 2.194 36 E HA 0.550 4.899 4.350 -0.000 0.000 0.284 36 E C 0.027 176.633 176.600 0.010 0.000 1.035 36 E CA -0.790 55.600 56.400 -0.016 0.000 0.836 36 E CB 0.549 30.231 29.700 -0.030 0.000 1.070 36 E HN 0.631 nan 8.360 nan 0.000 0.401 37 K N 1.017 121.425 120.400 0.014 0.000 2.138 37 K HA 0.779 5.098 4.320 -0.000 0.000 0.263 37 K C 0.570 177.181 176.600 0.019 0.000 0.965 37 K CA -0.282 56.025 56.287 0.033 0.000 0.868 37 K CB 1.647 34.175 32.500 0.046 0.000 1.083 37 K HN 1.108 nan 8.250 nan 0.000 0.443 38 G N 1.370 110.198 108.800 0.046 0.000 2.390 38 G HA2 0.499 4.459 3.960 -0.000 0.000 0.270 38 G HA3 0.499 4.459 3.960 -0.000 0.000 0.270 38 G C 0.324 175.211 174.900 -0.023 0.000 1.211 38 G CA 0.561 45.654 45.100 -0.011 0.000 0.842 38 G HN 1.187 nan 8.290 nan 0.000 0.519 39 T N -0.240 114.150 114.554 -0.274 0.000 2.838 39 T HA 0.363 4.713 4.350 -0.000 0.000 0.292 39 T C 1.128 175.470 174.700 -0.597 0.000 1.113 39 T CA -0.676 61.243 62.100 -0.301 0.000 1.008 39 T CB 1.317 70.049 68.868 -0.227 0.000 1.259 39 T HN 0.151 nan 8.240 nan 0.000 0.520 40 I N 0.260 120.578 120.570 -0.421 0.000 2.454 40 I HA -0.020 4.149 4.170 -0.000 0.000 0.254 40 I C 1.429 177.603 176.117 0.096 0.000 1.156 40 I CA 1.241 62.433 61.300 -0.179 0.000 1.433 40 I CB -0.696 37.228 38.000 -0.126 0.000 1.082 40 I HN 0.697 nan 8.210 nan 0.000 0.432 41 Y N -0.170 120.206 120.300 0.126 0.000 2.639 41 Y HA -0.089 4.461 4.550 -0.000 0.000 0.297 41 Y C 1.983 177.853 175.900 -0.049 0.000 1.151 41 Y CA 0.211 58.374 58.100 0.105 0.000 1.335 41 Y CB -1.220 37.274 38.460 0.056 0.000 0.994 41 Y HN 0.222 nan 8.280 nan 0.000 0.548 42 D N -1.258 119.049 120.400 -0.155 0.000 2.363 42 D HA -0.047 4.593 4.640 -0.000 0.000 0.220 42 D C -0.156 175.721 176.300 -0.706 0.000 0.994 42 D CA 0.719 54.413 54.000 -0.510 0.000 0.890 42 D CB -0.054 40.230 40.800 -0.859 0.000 0.906 42 D HN 0.271 nan 8.370 nan 0.000 0.530 43 Y N 0.381 120.674 120.300 -0.011 0.000 2.621 43 Y HA 0.432 4.982 4.550 -0.000 0.000 0.334 43 Y C 0.655 176.370 175.900 -0.309 0.000 1.074 43 Y CA -1.128 56.955 58.100 -0.027 0.000 1.149 43 Y CB 1.359 39.893 38.460 0.124 0.000 1.302 43 Y HN -0.233 nan 8.280 nan 0.000 0.501 44 E N 0.279 120.301 120.200 -0.295 0.000 2.423 44 E HA 0.887 5.237 4.350 -0.000 0.000 0.280 44 E C -1.893 174.494 176.600 -0.355 0.000 1.030 44 E CA -1.432 54.585 56.400 -0.638 0.000 0.812 44 E CB 2.272 31.799 29.700 -0.288 0.000 1.313 44 E HN 0.715 nan 8.360 nan 0.000 0.456 45 A N 1.178 123.819 122.820 -0.299 0.000 2.609 45 A HA 0.626 4.945 4.320 -0.000 0.000 0.291 45 A C -1.353 176.374 177.584 0.238 0.000 1.096 45 A CA -0.914 51.145 52.037 0.035 0.000 0.684 45 A CB 1.150 20.209 19.000 0.099 0.000 1.282 45 A HN 0.551 nan 8.150 nan 0.000 0.412 46 I N 1.818 122.580 120.570 0.320 0.000 2.325 46 I HA 0.455 4.625 4.170 -0.000 0.000 0.291 46 I C 0.953 177.287 176.117 0.362 0.000 1.019 46 I CA -0.319 61.147 61.300 0.276 0.000 1.302 46 I CB 1.403 39.501 38.000 0.164 0.000 1.401 46 I HN 0.785 nan 8.210 nan 0.000 0.485 47 A N 5.491 128.432 122.820 0.202 0.000 2.483 47 A HA 0.121 4.441 4.320 -0.000 0.000 0.238 47 A C 0.828 178.371 177.584 -0.068 0.000 1.070 47 A CA -0.255 51.717 52.037 -0.108 0.000 0.770 47 A CB 0.437 19.336 19.000 -0.168 0.000 1.008 47 A HN 0.794 nan 8.150 nan 0.000 0.497 48 L N 1.539 122.669 121.223 -0.154 0.000 2.109 48 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 48 L C 1.843 178.668 176.870 -0.074 0.000 1.086 48 L CA 2.631 57.422 54.840 -0.081 0.000 0.760 48 L CB -0.646 41.350 42.059 -0.105 0.000 0.910 48 L HN 0.936 nan 8.230 nan 0.000 0.437 49 N N -1.315 117.320 118.700 -0.109 0.000 2.432 49 N HA 0.114 4.854 4.740 -0.000 0.000 0.174 49 N C 0.917 176.388 175.510 -0.065 0.000 1.037 49 N CA 0.796 53.792 53.050 -0.090 0.000 0.892 49 N CB -0.374 38.041 38.487 -0.120 0.000 1.049 49 N HN 0.195 nan 8.380 nan 0.000 0.442 50 K N -0.055 120.307 120.400 -0.063 0.000 2.318 50 K HA 0.609 4.929 4.320 -0.000 0.000 0.243 50 K C 0.427 177.015 176.600 -0.020 0.000 1.047 50 K CA 0.142 56.408 56.287 -0.036 0.000 0.937 50 K CB -1.103 31.379 32.500 -0.031 0.000 1.225 50 K HN 0.479 nan 8.250 nan 0.000 0.506 51 N N 0.095 118.792 118.700 -0.005 0.000 2.535 51 N HA 0.484 5.223 4.740 -0.000 0.000 0.294 51 N C -0.051 175.470 175.510 0.018 0.000 1.408 51 N CA 0.564 53.620 53.050 0.009 0.000 0.927 51 N CB 0.328 38.820 38.487 0.008 0.000 1.276 51 N HN 1.106 nan 8.380 nan 0.000 0.505 52 E N -0.903 119.310 120.200 0.021 0.000 2.266 52 E HA 0.559 4.908 4.350 -0.000 0.000 0.268 52 E C -1.300 175.331 176.600 0.051 0.000 0.879 52 E CA -0.866 55.549 56.400 0.025 0.000 0.762 52 E CB 0.650 30.356 29.700 0.010 0.000 1.199 52 E HN 0.484 nan 8.360 nan 0.000 0.422 53 Y N 0.476 120.802 120.300 0.043 0.000 2.411 53 Y HA 0.431 4.980 4.550 -0.000 0.000 0.333 53 Y C 0.515 176.440 175.900 0.042 0.000 1.186 53 Y CA -0.812 57.318 58.100 0.050 0.000 1.381 53 Y CB 1.381 39.848 38.460 0.013 0.000 1.273 53 Y HN 0.705 nan 8.280 nan 0.000 0.546 54 V N 3.825 123.781 119.914 0.070 0.000 2.376 54 V HA 0.250 4.370 4.120 -0.000 0.000 0.287 54 V C 0.048 176.072 176.094 -0.118 0.000 1.015 54 V CA -0.759 61.579 62.300 0.064 0.000 0.834 54 V CB 1.692 33.711 31.823 0.326 0.000 1.001 54 V HN 0.862 nan 8.190 nan 0.000 0.428 55 S N 3.619 119.237 115.700 -0.136 0.000 2.565 55 S HA 0.373 4.842 4.470 -0.000 0.000 0.276 55 S C 0.782 175.340 174.600 -0.070 0.000 1.326 55 S CA -0.367 57.716 58.200 -0.194 0.000 1.045 55 S CB 0.320 63.458 63.200 -0.104 0.000 0.918 55 S HN 0.447 nan 8.310 nan 0.000 0.505 56 F N 3.295 123.364 119.950 0.197 0.000 2.699 56 F HA 0.149 4.676 4.527 -0.000 0.000 0.298 56 F C 1.952 177.958 175.800 0.343 0.000 1.154 56 F CA 0.311 58.526 58.000 0.358 0.000 1.457 56 F CB -0.635 38.635 39.000 0.451 0.000 1.106 56 F HN 0.627 nan 8.300 nan 0.000 0.585 57 K N 0.193 120.754 120.400 0.269 0.000 2.152 57 K HA -0.233 4.086 4.320 -0.000 0.000 0.206 57 K C 1.926 178.451 176.600 -0.126 0.000 1.048 57 K CA 1.323 57.590 56.287 -0.032 0.000 0.933 57 K CB -0.349 32.101 32.500 -0.083 0.000 0.721 57 K HN 0.367 nan 8.250 nan 0.000 0.447 58 Q N -0.318 119.388 119.800 -0.157 0.000 2.217 58 Q HA -0.202 4.138 4.340 -0.000 0.000 0.209 58 Q C 0.809 176.653 176.000 -0.260 0.000 0.988 58 Q CA 1.619 57.232 55.803 -0.316 0.000 0.878 58 Q CB -0.112 28.258 28.738 -0.612 0.000 0.909 58 Q HN 0.555 nan 8.270 nan 0.000 0.424 59 Y N -0.650 119.742 120.300 0.154 0.000 2.625 59 Y HA 0.211 4.761 4.550 -0.000 0.000 0.285 59 Y C 0.422 176.413 175.900 0.153 0.000 1.168 59 Y CA -0.947 57.257 58.100 0.173 0.000 1.250 59 Y CB 0.713 39.324 38.460 0.252 0.000 1.130 59 Y HN -0.105 nan 8.280 nan 0.000 0.526 60 V N 1.186 121.117 119.914 0.027 0.000 2.694 60 V HA 0.146 4.266 4.120 -0.000 0.000 0.306 60 V C 1.220 177.324 176.094 0.015 0.000 1.054 60 V CA 1.693 63.892 62.300 -0.168 0.000 1.161 60 V CB 0.302 31.877 31.823 -0.413 0.000 0.916 60 V HN 0.781 nan 8.190 nan 0.000 0.490 61 G N 4.613 113.457 108.800 0.072 0.000 2.189 61 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.267 61 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.267 61 G C 0.209 175.064 174.900 -0.076 0.000 0.975 61 G CA 0.560 45.670 45.100 0.017 0.000 0.644 61 G HN 0.700 nan 8.290 nan 0.000 0.537 62 K N 0.579 120.968 120.400 -0.018 0.000 2.208 62 K HA 0.482 4.801 4.320 -0.000 0.000 0.247 62 K C -0.184 176.312 176.600 -0.172 0.000 0.953 62 K CA -0.795 55.434 56.287 -0.097 0.000 0.837 62 K CB 0.896 33.455 32.500 0.098 0.000 1.131 62 K HN 0.409 nan 8.250 nan 0.000 0.431 63 H N 2.312 121.427 119.070 0.076 0.000 2.668 63 H HA 0.325 4.881 4.556 -0.000 0.000 0.303 63 H C 0.059 175.416 175.328 0.049 0.000 1.074 63 H CA -0.214 55.889 56.048 0.091 0.000 1.406 63 H CB 0.487 30.323 29.762 0.122 0.000 1.442 63 H HN 0.310 nan 8.280 nan 0.000 0.482 64 I N 4.356 125.013 120.570 0.144 0.000 2.354 64 I HA 0.083 4.252 4.170 -0.000 0.000 0.292 64 I C -0.220 175.944 176.117 0.079 0.000 0.989 64 I CA -0.832 60.476 61.300 0.012 0.000 1.188 64 I CB 1.735 39.728 38.000 -0.012 0.000 1.342 64 I HN 0.210 nan 8.210 nan 0.000 0.457 65 L N 7.596 128.800 121.223 -0.033 0.000 2.262 65 L HA 0.490 4.830 4.340 -0.000 0.000 0.288 65 L C -1.111 175.762 176.870 0.005 0.000 1.035 65 L CA 0.183 55.049 54.840 0.044 0.000 0.820 65 L CB 0.235 42.255 42.059 -0.063 0.000 1.204 65 L HN 0.273 nan 8.230 nan 0.000 0.424 66 F N 4.709 124.710 119.950 0.085 0.000 2.411 66 F HA 0.562 5.089 4.527 -0.000 0.000 0.350 66 F C 0.033 175.993 175.800 0.267 0.000 1.114 66 F CA -0.471 57.628 58.000 0.165 0.000 1.135 66 F CB 1.441 40.433 39.000 -0.013 0.000 1.120 66 F HN 0.117 nan 8.300 nan 0.000 0.495 67 V N 3.934 124.107 119.914 0.432 0.000 2.588 67 V HA 0.282 4.401 4.120 -0.000 0.000 0.304 67 V C -0.602 175.689 176.094 0.328 0.000 1.042 67 V CA -1.247 61.228 62.300 0.291 0.000 0.877 67 V CB 1.828 33.703 31.823 0.086 0.000 0.996 67 V HN 0.733 nan 8.190 nan 0.000 0.425 68 N N 4.388 123.197 118.700 0.181 0.000 2.444 68 N HA 0.441 5.181 4.740 -0.000 0.000 0.271 68 N C -0.444 174.833 175.510 -0.389 0.000 1.069 68 N CA -0.266 52.787 53.050 0.004 0.000 0.965 68 N CB 2.242 40.667 38.487 -0.103 0.000 1.092 68 N HN 0.608 nan 8.380 nan 0.000 0.476 69 V N -1.459 118.233 119.914 -0.371 0.000 3.103 69 V HA 1.038 5.157 4.120 -0.000 0.000 0.318 69 V C -0.254 175.619 176.094 -0.368 0.000 1.114 69 V CA -1.006 60.823 62.300 -0.785 0.000 1.020 69 V CB 1.104 32.716 31.823 -0.351 0.000 1.085 69 V HN 1.079 nan 8.190 nan 0.000 0.446 70 A N 0.911 123.605 122.820 -0.210 0.000 2.612 70 A HA 0.708 5.028 4.320 -0.000 0.000 0.293 70 A C 0.140 177.908 177.584 0.308 0.000 1.075 70 A CA 0.203 52.304 52.037 0.107 0.000 0.680 70 A CB 1.288 20.340 19.000 0.086 0.000 1.279 70 A HN 0.963 nan 8.150 nan 0.000 0.411 71 T N 0.017 114.676 114.554 0.175 0.000 3.051 71 T HA 0.119 4.469 4.350 -0.000 0.000 0.255 71 T C -0.056 174.500 174.700 -0.241 0.000 1.085 71 T CA 1.620 63.691 62.100 -0.049 0.000 1.109 71 T CB -0.274 68.437 68.868 -0.261 0.000 0.921 71 T HN 0.490 nan 8.240 nan 0.000 0.488 72 Y N 0.636 121.029 120.300 0.156 0.000 2.669 72 Y HA 0.487 5.037 4.550 -0.000 0.000 0.302 72 Y C 0.170 176.158 175.900 0.146 0.000 1.000 72 Y CA -1.378 56.797 58.100 0.126 0.000 1.222 72 Y CB 0.253 38.771 38.460 0.097 0.000 1.209 72 Y HN 0.153 nan 8.280 nan 0.000 0.571 73 C N -0.632 118.822 119.300 0.256 0.000 2.435 73 C HA 0.641 5.101 4.460 -0.000 0.000 0.333 73 C C 2.080 177.176 174.990 0.177 0.000 1.202 73 C CA 0.021 59.198 59.018 0.264 0.000 1.830 73 C CB 0.596 28.527 27.740 0.319 0.000 2.326 73 C HN 0.841 nan 8.230 nan 0.000 0.507 74 G N 2.692 111.600 108.800 0.180 0.000 2.469 74 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.220 74 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.220 74 G C 1.158 176.055 174.900 -0.005 0.000 1.136 74 G CA 0.993 46.148 45.100 0.092 0.000 0.759 74 G HN 0.806 nan 8.290 nan 0.000 0.562 75 L N 0.681 121.886 121.223 -0.030 0.000 2.465 75 L HA 0.002 4.342 4.340 -0.000 0.000 0.224 75 L C 2.856 179.301 176.870 -0.709 0.000 1.145 75 L CA 0.725 55.370 54.840 -0.324 0.000 0.834 75 L CB -0.344 41.542 42.059 -0.289 0.000 0.944 75 L HN 0.126 nan 8.230 nan 0.000 0.451 76 T N 0.124 114.458 114.554 -0.366 0.000 2.849 76 T HA -0.188 4.162 4.350 -0.000 0.000 0.270 76 T C 2.075 176.682 174.700 -0.154 0.000 1.066 76 T CA 1.154 63.147 62.100 -0.177 0.000 1.130 76 T CB -0.143 68.789 68.868 0.107 0.000 0.864 76 T HN 0.491 nan 8.240 nan 0.000 0.481 77 A N 1.926 124.636 122.820 -0.182 0.000 2.084 77 A HA -0.224 4.096 4.320 -0.000 0.000 0.221 77 A C 2.200 179.673 177.584 -0.186 0.000 1.161 77 A CA 1.832 53.773 52.037 -0.160 0.000 0.653 77 A CB -0.668 18.260 19.000 -0.120 0.000 0.802 77 A HN 0.771 nan 8.150 nan 0.000 0.457 78 Q N -2.554 117.076 119.800 -0.283 0.000 2.403 78 Q HA -0.060 4.280 4.340 -0.000 0.000 0.203 78 Q C 1.387 177.299 176.000 -0.147 0.000 0.932 78 Q CA 0.417 56.074 55.803 -0.244 0.000 0.945 78 Q CB -0.421 28.116 28.738 -0.334 0.000 1.045 78 Q HN 0.576 nan 8.270 nan 0.000 0.511 79 Y N 2.644 122.822 120.300 -0.203 0.000 2.114 79 Y HA -0.162 4.388 4.550 -0.000 0.000 0.282 79 Y C -0.438 175.493 175.900 0.051 0.000 1.165 79 Y CA 2.043 60.099 58.100 -0.074 0.000 1.148 79 Y CB -1.016 37.175 38.460 -0.448 0.000 0.972 79 Y HN 0.321 nan 8.280 nan 0.000 0.504 80 P HA -0.134 nan 4.420 nan 0.000 0.221 80 P C 0.753 178.152 177.300 0.164 0.000 1.150 80 P CA 1.674 64.916 63.100 0.237 0.000 0.800 80 P CB 0.002 31.760 31.700 0.097 0.000 0.787 81 E N -0.317 119.922 120.200 0.065 0.000 2.152 81 E HA -0.039 4.310 4.350 -0.000 0.000 0.192 81 E C 2.112 178.724 176.600 0.019 0.000 0.983 81 E CA 0.600 57.008 56.400 0.013 0.000 0.818 81 E CB -0.414 29.255 29.700 -0.053 0.000 0.758 81 E HN 0.272 nan 8.360 nan 0.000 0.467 82 L N 0.917 122.182 121.223 0.071 0.000 2.109 82 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 82 L C 2.019 178.972 176.870 0.138 0.000 1.086 82 L CA 0.594 55.449 54.840 0.025 0.000 0.760 82 L CB -0.303 41.755 42.059 -0.001 0.000 0.910 82 L HN 0.087 nan 8.230 nan 0.000 0.437 83 N N 0.534 119.454 118.700 0.366 0.000 2.069 83 N HA -0.184 4.556 4.740 -0.000 0.000 0.191 83 N C 1.858 177.465 175.510 0.163 0.000 1.031 83 N CA 1.699 54.951 53.050 0.336 0.000 0.852 83 N CB -0.351 38.342 38.487 0.344 0.000 1.018 83 N HN 0.305 nan 8.380 nan 0.000 0.423 84 A N 0.510 123.400 122.820 0.115 0.000 1.902 84 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 84 A C 2.168 179.757 177.584 0.008 0.000 1.181 84 A CA 1.088 53.156 52.037 0.052 0.000 0.623 84 A CB -0.823 18.197 19.000 0.034 0.000 0.818 84 A HN 0.275 nan 8.150 nan 0.000 0.443 85 L N -0.271 120.939 121.223 -0.022 0.000 1.989 85 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 85 L C 2.494 179.327 176.870 -0.061 0.000 1.071 85 L CA 2.910 57.704 54.840 -0.077 0.000 0.749 85 L CB -0.983 40.996 42.059 -0.133 0.000 0.890 85 L HN 0.496 nan 8.230 nan 0.000 0.431 86 Q N -0.189 119.589 119.800 -0.036 0.000 2.061 86 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 86 Q C 2.120 178.142 176.000 0.036 0.000 0.984 86 Q CA 2.187 57.991 55.803 0.001 0.000 0.846 86 Q CB -0.314 28.463 28.738 0.066 0.000 0.902 86 Q HN 0.577 nan 8.270 nan 0.000 0.421 87 E N 0.443 120.673 120.200 0.050 0.000 2.033 87 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 87 E C 1.963 178.588 176.600 0.042 0.000 1.011 87 E CA 1.682 58.111 56.400 0.049 0.000 0.815 87 E CB -0.224 29.503 29.700 0.045 0.000 0.755 87 E HN 0.461 nan 8.360 nan 0.000 0.451 88 E N -0.430 119.778 120.200 0.013 0.000 2.070 88 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 88 E C 1.577 178.167 176.600 -0.016 0.000 1.004 88 E CA 1.048 57.443 56.400 -0.009 0.000 0.805 88 E CB -0.015 29.648 29.700 -0.062 0.000 0.744 88 E HN 0.267 nan 8.360 nan 0.000 0.451 89 L N 0.025 121.224 121.223 -0.040 0.000 2.693 89 L HA 0.120 4.460 4.340 -0.000 0.000 0.235 89 L C 2.087 179.034 176.870 0.127 0.000 1.127 89 L CA -0.080 54.731 54.840 -0.049 0.000 0.914 89 L CB 0.040 42.011 42.059 -0.147 0.000 1.193 89 L HN -0.000 nan 8.230 nan 0.000 0.502 90 K N 1.783 122.253 120.400 0.117 0.000 2.032 90 K HA -0.154 4.165 4.320 -0.000 0.000 0.209 90 K C -0.580 176.122 176.600 0.170 0.000 1.048 90 K CA 1.614 57.977 56.287 0.126 0.000 0.927 90 K CB -0.517 32.041 32.500 0.096 0.000 0.712 90 K HN 0.152 nan 8.250 nan 0.000 0.441 91 P HA -0.132 nan 4.420 nan 0.000 0.222 91 P C 0.160 177.531 177.300 0.118 0.000 1.147 91 P CA 1.112 64.301 63.100 0.149 0.000 0.790 91 P CB 0.024 31.805 31.700 0.134 0.000 0.780 92 Y N -1.368 118.962 120.300 0.050 0.000 2.490 92 Y HA 0.358 4.908 4.550 -0.000 0.000 0.281 92 Y C 1.818 177.783 175.900 0.109 0.000 1.174 92 Y CA 0.380 58.514 58.100 0.057 0.000 1.295 92 Y CB -0.629 37.849 38.460 0.031 0.000 1.062 92 Y HN -0.007 nan 8.280 nan 0.000 0.522 93 G N 0.518 109.464 108.800 0.244 0.000 2.132 93 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.228 93 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.228 93 G C -0.339 174.707 174.900 0.244 0.000 1.000 93 G CA -0.067 45.155 45.100 0.204 0.000 0.693 93 G HN 0.254 nan 8.290 nan 0.000 0.515 94 L N 1.029 122.379 121.223 0.211 0.000 2.292 94 L HA 0.742 5.081 4.340 -0.000 0.000 0.284 94 L C 0.100 177.005 176.870 0.058 0.000 1.065 94 L CA -0.716 54.210 54.840 0.144 0.000 0.806 94 L CB 1.720 43.826 42.059 0.078 0.000 1.175 94 L HN 0.080 nan 8.230 nan 0.000 0.431 95 V N 5.866 125.774 119.914 -0.010 0.000 2.444 95 V HA 0.406 4.526 4.120 -0.000 0.000 0.294 95 V C -0.270 175.708 176.094 -0.194 0.000 1.022 95 V CA -0.781 61.452 62.300 -0.112 0.000 0.850 95 V CB 1.666 33.331 31.823 -0.263 0.000 0.992 95 V HN 0.516 nan 8.190 nan 0.000 0.426 96 V N 6.599 126.407 119.914 -0.177 0.000 2.509 96 V HA 0.483 4.603 4.120 -0.000 0.000 0.284 96 V C -0.101 175.897 176.094 -0.160 0.000 1.047 96 V CA -0.345 61.785 62.300 -0.284 0.000 0.952 96 V CB 1.373 32.847 31.823 -0.581 0.000 0.988 96 V HN 0.634 nan 8.190 nan 0.000 0.469 97 L N 4.198 125.324 121.223 -0.161 0.000 2.381 97 L HA 0.765 5.104 4.340 -0.000 0.000 0.274 97 L C 0.352 177.363 176.870 0.235 0.000 0.988 97 L CA -0.426 54.453 54.840 0.064 0.000 0.824 97 L CB 2.065 44.032 42.059 -0.153 0.000 1.263 97 L HN 0.758 nan 8.230 nan 0.000 0.410 98 G N 1.900 110.891 108.800 0.319 0.000 2.416 98 G HA2 0.688 4.648 3.960 -0.000 0.000 0.324 98 G HA3 0.688 4.648 3.960 -0.000 0.000 0.324 98 G C -1.382 173.576 174.900 0.097 0.000 1.194 98 G CA -0.222 45.088 45.100 0.350 0.000 0.922 98 G HN 0.326 nan 8.290 nan 0.000 0.467 99 F N 2.813 122.958 119.950 0.324 0.000 2.434 99 F HA 0.348 4.875 4.527 -0.000 0.000 0.367 99 F C -2.116 173.754 175.800 0.117 0.000 1.093 99 F CA -2.059 56.120 58.000 0.299 0.000 1.085 99 F CB 2.682 41.922 39.000 0.400 0.000 1.322 99 F HN 0.205 nan 8.300 nan 0.000 0.452 100 P HA 0.075 nan 4.420 nan 0.000 0.268 100 P C -0.738 176.615 177.300 0.088 0.000 1.204 100 P CA -0.073 63.095 63.100 0.113 0.000 0.768 100 P CB 0.844 32.610 31.700 0.109 0.000 0.842 101 C N 3.680 122.998 119.300 0.031 0.000 2.782 101 C HA 0.419 4.879 4.460 -0.000 0.000 0.328 101 C C 0.553 175.525 174.990 -0.030 0.000 1.145 101 C CA -0.374 58.635 59.018 -0.014 0.000 1.358 101 C CB 0.812 28.535 27.740 -0.028 0.000 1.841 101 C HN 0.552 nan 8.230 nan 0.000 0.477 102 N N 1.784 120.437 118.700 -0.079 0.000 2.273 102 N HA 0.202 4.942 4.740 -0.000 0.000 0.231 102 N C 1.028 176.431 175.510 -0.179 0.000 1.134 102 N CA 0.218 53.220 53.050 -0.079 0.000 0.856 102 N CB 0.202 38.670 38.487 -0.032 0.000 1.068 102 N HN 0.819 nan 8.380 nan 0.000 0.510 103 Q N -0.923 118.633 119.800 -0.406 0.000 2.392 103 Q HA 0.161 4.501 4.340 -0.000 0.000 0.203 103 Q C -0.673 174.922 176.000 -0.674 0.000 0.917 103 Q CA 0.449 55.891 55.803 -0.602 0.000 0.939 103 Q CB 0.453 28.650 28.738 -0.902 0.000 1.063 103 Q HN 0.277 nan 8.270 nan 0.000 0.516 104 F N 0.082 119.902 119.950 -0.216 0.000 2.443 104 F HA 0.404 4.931 4.527 -0.000 0.000 0.369 104 F C 0.875 176.311 175.800 -0.607 0.000 1.090 104 F CA -0.642 57.024 58.000 -0.557 0.000 1.129 104 F CB 1.270 39.629 39.000 -1.070 0.000 1.367 104 F HN 0.034 nan 8.300 nan 0.000 0.465 105 G N 1.769 110.564 108.800 -0.007 0.000 2.148 105 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.254 105 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.254 105 G C 0.576 175.519 174.900 0.071 0.000 0.981 105 G CA 0.071 45.271 45.100 0.166 0.000 0.670 105 G HN 0.645 nan 8.290 nan 0.000 0.528 106 K N -1.495 118.906 120.400 0.002 0.000 3.278 106 K HA -0.252 4.067 4.320 -0.000 0.000 0.270 106 K C 0.988 177.612 176.600 0.041 0.000 0.955 106 K CA 1.274 57.564 56.287 0.004 0.000 0.723 106 K CB -0.951 31.555 32.500 0.009 0.000 1.382 106 K HN 0.711 nan 8.250 nan 0.000 0.461 107 Q N 0.200 120.032 119.800 0.053 0.000 2.247 107 Q HA 0.013 4.353 4.340 -0.000 0.000 0.204 107 Q C -0.094 176.034 176.000 0.214 0.000 0.872 107 Q CA 0.180 56.074 55.803 0.152 0.000 0.951 107 Q CB 0.464 29.279 28.738 0.128 0.000 1.099 107 Q HN 0.245 nan 8.270 nan 0.000 0.501 108 E N 0.817 121.098 120.200 0.136 0.000 3.568 108 E HA 0.119 4.469 4.350 -0.000 0.000 0.213 108 E C -2.069 174.600 176.600 0.115 0.000 1.197 108 E CA -1.850 54.638 56.400 0.147 0.000 1.126 108 E CB 0.712 30.467 29.700 0.091 0.000 1.285 108 E HN -0.034 nan 8.360 nan 0.000 0.418 109 P HA 0.049 nan 4.420 nan 0.000 0.229 109 P C 0.703 178.049 177.300 0.077 0.000 1.160 109 P CA 0.224 63.368 63.100 0.073 0.000 0.777 109 P CB 0.298 32.018 31.700 0.034 0.000 0.814 110 G N 0.881 109.749 108.800 0.113 0.000 2.491 110 G HA2 0.081 4.041 3.960 -0.000 0.000 0.242 110 G HA3 0.081 4.041 3.960 -0.000 0.000 0.242 110 G C -0.257 174.683 174.900 0.068 0.000 1.266 110 G CA -0.256 44.901 45.100 0.095 0.000 0.844 110 G HN -0.006 nan 8.290 nan 0.000 0.571 111 D N 0.508 120.941 120.400 0.054 0.000 2.362 111 D HA -0.030 4.609 4.640 -0.000 0.000 0.238 111 D C 1.527 177.855 176.300 0.046 0.000 1.212 111 D CA -0.386 53.641 54.000 0.045 0.000 0.902 111 D CB 0.643 41.464 40.800 0.036 0.000 1.180 111 D HN 0.276 nan 8.370 nan 0.000 0.445 112 N N 0.794 119.520 118.700 0.043 0.000 2.069 112 N HA -0.188 4.552 4.740 -0.000 0.000 0.191 112 N C 1.592 177.118 175.510 0.028 0.000 1.031 112 N CA 1.149 54.223 53.050 0.040 0.000 0.852 112 N CB -0.172 38.340 38.487 0.042 0.000 1.018 112 N HN 0.544 nan 8.380 nan 0.000 0.423 113 K N 0.996 121.411 120.400 0.025 0.000 2.360 113 K HA -0.083 4.236 4.320 -0.000 0.000 0.201 113 K C 1.102 177.718 176.600 0.027 0.000 1.046 113 K CA 1.308 57.606 56.287 0.020 0.000 0.940 113 K CB -0.067 32.444 32.500 0.019 0.000 0.748 113 K HN 0.261 nan 8.250 nan 0.000 0.465 114 E N 0.513 120.736 120.200 0.038 0.000 2.452 114 E HA 0.104 4.454 4.350 -0.000 0.000 0.197 114 E C 1.727 178.358 176.600 0.052 0.000 1.022 114 E CA 0.012 56.442 56.400 0.051 0.000 0.890 114 E CB 0.078 29.815 29.700 0.062 0.000 0.918 114 E HN 0.309 nan 8.360 nan 0.000 0.496 115 I N 0.898 121.491 120.570 0.038 0.000 2.163 115 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 115 I C 2.198 178.309 176.117 -0.009 0.000 1.081 115 I CA 1.119 62.436 61.300 0.028 0.000 1.353 115 I CB -0.101 37.920 38.000 0.034 0.000 1.054 115 I HN 0.120 nan 8.210 nan 0.000 0.407 116 L N 0.399 121.606 121.223 -0.028 0.000 2.017 116 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 116 L C -0.260 176.585 176.870 -0.042 0.000 1.073 116 L CA 1.484 56.283 54.840 -0.068 0.000 0.745 116 L CB -1.963 40.042 42.059 -0.090 0.000 0.894 116 L HN 0.173 nan 8.230 nan 0.000 0.432 117 P HA -0.160 nan 4.420 nan 0.000 0.216 117 P C 1.555 178.947 177.300 0.152 0.000 1.150 117 P CA 1.778 64.967 63.100 0.148 0.000 0.843 117 P CB -0.211 31.588 31.700 0.165 0.000 0.787 118 G N -0.424 108.420 108.800 0.073 0.000 2.408 118 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.217 118 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.217 118 G C 1.466 176.341 174.900 -0.041 0.000 1.150 118 G CA 0.472 45.597 45.100 0.042 0.000 0.776 118 G HN 0.233 nan 8.290 nan 0.000 0.542 119 L N -0.055 121.115 121.223 -0.089 0.000 2.093 119 L HA 0.032 4.372 4.340 -0.000 0.000 0.208 119 L C 2.755 179.576 176.870 -0.081 0.000 1.085 119 L CA 1.347 56.103 54.840 -0.140 0.000 0.755 119 L CB -0.271 41.669 42.059 -0.200 0.000 0.904 119 L HN 0.187 nan 8.230 nan 0.000 0.435 120 K N -0.527 119.786 120.400 -0.145 0.000 2.103 120 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 120 K C 1.535 177.914 176.600 -0.368 0.000 1.052 120 K CA 1.481 57.567 56.287 -0.336 0.000 0.945 120 K CB 0.108 32.231 32.500 -0.629 0.000 0.722 120 K HN 0.205 nan 8.250 nan 0.000 0.443 121 Y N -1.413 118.882 120.300 -0.010 0.000 2.426 121 Y HA 0.136 4.686 4.550 -0.000 0.000 0.249 121 Y C 1.306 177.206 175.900 -0.000 0.000 1.103 121 Y CA -0.338 57.761 58.100 -0.002 0.000 1.256 121 Y CB 1.053 39.513 38.460 0.001 0.000 1.208 121 Y HN -0.165 nan 8.280 nan 0.000 0.519 122 V N -1.017 118.958 119.914 0.102 0.000 3.444 122 V HA 0.303 4.423 4.120 -0.000 0.000 0.210 122 V C 0.105 176.188 176.094 -0.018 0.000 1.217 122 V CA -0.053 62.283 62.300 0.061 0.000 1.302 122 V CB 0.714 32.580 31.823 0.072 0.000 1.341 122 V HN -0.052 nan 8.190 nan 0.000 0.522 123 R N 0.228 120.661 120.500 -0.112 0.000 2.510 123 R HA 0.315 4.655 4.340 -0.000 0.000 0.287 123 R C -2.546 173.626 176.300 -0.214 0.000 1.084 123 R CA -1.459 54.549 56.100 -0.153 0.000 0.934 123 R CB 2.554 32.740 30.300 -0.190 0.000 1.201 123 R HN 0.110 nan 8.270 nan 0.000 0.431 124 P HA -0.052 nan 4.420 nan 0.000 0.221 124 P C 0.426 177.666 177.300 -0.100 0.000 1.145 124 P CA 1.470 64.440 63.100 -0.217 0.000 0.795 124 P CB 0.215 31.661 31.700 -0.423 0.000 0.775 125 G N -1.619 107.143 108.800 -0.063 0.000 2.698 125 G HA2 0.059 4.019 3.960 -0.000 0.000 0.233 125 G HA3 0.059 4.019 3.960 -0.000 0.000 0.233 125 G C 0.744 175.643 174.900 -0.002 0.000 1.352 125 G CA -0.032 45.059 45.100 -0.015 0.000 0.879 125 G HN 0.691 nan 8.290 nan 0.000 0.567 126 G N -1.736 107.068 108.800 0.006 0.000 2.155 126 G HA2 0.361 4.321 3.960 -0.000 0.000 0.257 126 G HA3 0.361 4.321 3.960 -0.000 0.000 0.257 126 G C 1.850 176.737 174.900 -0.023 0.000 0.983 126 G CA 1.008 46.113 45.100 0.008 0.000 0.676 126 G HN 3.158 nan 8.290 nan 0.000 0.528 127 G N -1.627 107.110 108.800 -0.105 0.000 2.141 127 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.231 127 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.231 127 G C 0.347 175.151 174.900 -0.160 0.000 0.984 127 G CA 0.270 45.258 45.100 -0.187 0.000 0.660 127 G HN 1.837 nan 8.290 nan 0.000 0.525 128 F N 1.569 121.386 119.950 -0.222 0.000 2.578 128 F HA 0.479 5.006 4.527 -0.000 0.000 0.381 128 F C 0.393 176.047 175.800 -0.244 0.000 1.069 128 F CA 0.044 57.926 58.000 -0.197 0.000 1.231 128 F CB 0.877 39.763 39.000 -0.191 0.000 1.086 128 F HN 0.075 nan 8.300 nan 0.000 0.564 129 V N 7.865 127.178 119.914 -1.002 0.000 2.531 129 V HA 0.347 4.467 4.120 -0.000 0.000 0.301 129 V C -2.176 173.201 176.094 -1.195 0.000 1.034 129 V CA -2.050 59.736 62.300 -0.856 0.000 0.865 129 V CB 1.596 33.132 31.823 -0.479 0.000 0.995 129 V HN 0.645 nan 8.190 nan 0.000 0.424 130 P HA 0.091 nan 4.420 nan 0.000 0.266 130 P C 0.432 177.418 177.300 -0.524 0.000 1.195 130 P CA 0.091 62.779 63.100 -0.686 0.000 0.768 130 P CB 0.510 31.774 31.700 -0.726 0.000 0.838 131 S N 1.616 117.148 115.700 -0.279 0.000 2.583 131 S HA 0.371 4.840 4.470 -0.000 0.000 0.239 131 S C -0.004 174.641 174.600 0.075 0.000 0.966 131 S CA -0.484 57.663 58.200 -0.087 0.000 0.973 131 S CB -1.104 62.102 63.200 0.011 0.000 0.794 131 S HN 0.415 nan 8.310 nan 0.000 0.463 132 F N -1.528 118.409 119.950 -0.022 0.000 2.664 132 F HA 0.788 5.314 4.527 -0.000 0.000 0.317 132 F C -0.624 175.140 175.800 -0.059 0.000 1.108 132 F CA -1.701 56.285 58.000 -0.023 0.000 0.957 132 F CB 0.781 39.781 39.000 0.001 0.000 1.365 132 F HN -0.131 nan 8.300 nan 0.000 0.475 133 Q N 1.750 121.599 119.800 0.081 0.000 2.293 133 Q HA 0.457 4.796 4.340 -0.000 0.000 0.263 133 Q C -1.505 174.340 176.000 -0.258 0.000 1.002 133 Q CA 0.017 55.716 55.803 -0.173 0.000 0.910 133 Q CB 0.776 29.413 28.738 -0.168 0.000 1.185 133 Q HN 0.666 nan 8.270 nan 0.000 0.401 134 L N 4.749 125.738 121.223 -0.390 0.000 2.343 134 L HA 0.543 4.883 4.340 -0.000 0.000 0.275 134 L C -0.611 175.905 176.870 -0.589 0.000 1.056 134 L CA 0.125 54.773 54.840 -0.321 0.000 0.804 134 L CB 0.807 42.768 42.059 -0.163 0.000 1.203 134 L HN 0.631 nan 8.230 nan 0.000 0.440 135 F N -0.414 119.389 119.950 -0.244 0.000 2.572 135 F HA 0.441 4.968 4.527 -0.000 0.000 0.342 135 F C 0.766 176.544 175.800 -0.036 0.000 1.064 135 F CA -0.938 56.965 58.000 -0.162 0.000 1.008 135 F CB 0.719 39.543 39.000 -0.293 0.000 1.303 135 F HN 0.396 nan 8.300 nan 0.000 0.492 136 E N 0.795 121.136 120.200 0.236 0.000 2.436 136 E HA -0.029 4.321 4.350 -0.000 0.000 0.262 136 E C -0.374 176.347 176.600 0.200 0.000 1.063 136 E CA 0.007 56.511 56.400 0.175 0.000 0.944 136 E CB 0.563 30.360 29.700 0.163 0.000 0.950 136 E HN 0.330 nan 8.360 nan 0.000 0.444 137 K N 0.657 121.141 120.400 0.140 0.000 2.326 137 K HA 0.332 4.651 4.320 -0.000 0.000 0.275 137 K C -0.199 176.474 176.600 0.120 0.000 1.018 137 K CA 0.108 56.470 56.287 0.125 0.000 0.962 137 K CB 0.658 33.207 32.500 0.081 0.000 0.953 137 K HN 0.596 nan 8.250 nan 0.000 0.475 138 G N 2.216 111.077 108.800 0.101 0.000 2.506 138 G HA2 0.143 4.103 3.960 -0.000 0.000 0.292 138 G HA3 0.143 4.103 3.960 -0.000 0.000 0.292 138 G C -1.733 173.153 174.900 -0.022 0.000 1.425 138 G CA -0.824 44.312 45.100 0.059 0.000 0.788 138 G HN 0.573 nan 8.290 nan 0.000 0.490 139 D N 0.001 120.366 120.400 -0.057 0.000 2.382 139 D HA 0.321 4.961 4.640 -0.000 0.000 0.245 139 D C 1.539 177.711 176.300 -0.212 0.000 1.120 139 D CA 0.202 54.114 54.000 -0.147 0.000 0.890 139 D CB 1.993 42.726 40.800 -0.111 0.000 1.201 139 D HN 0.636 nan 8.370 nan 0.000 0.433 140 V N -0.912 118.792 119.914 -0.350 0.000 3.645 140 V HA 0.302 4.422 4.120 -0.000 0.000 0.275 140 V C 0.166 176.058 176.094 -0.335 0.000 1.356 140 V CA 0.125 62.143 62.300 -0.471 0.000 1.051 140 V CB 0.063 31.435 31.823 -0.751 0.000 0.828 140 V HN 0.241 nan 8.190 nan 0.000 0.441 141 N N 0.424 118.860 118.700 -0.440 0.000 2.405 141 N HA 0.717 5.457 4.740 -0.000 0.000 0.285 141 N C 0.208 175.518 175.510 -0.333 0.000 1.262 141 N CA 0.712 53.424 53.050 -0.563 0.000 0.773 141 N CB 1.911 39.511 38.487 -1.477 0.000 1.490 141 N HN 0.636 nan 8.380 nan 0.000 0.486 142 G N 0.374 109.088 108.800 -0.143 0.000 2.741 142 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.222 142 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.222 142 G C 0.636 175.570 174.900 0.056 0.000 1.364 142 G CA 0.350 45.504 45.100 0.089 0.000 0.866 142 G HN 0.680 nan 8.290 nan 0.000 0.555 143 E N -0.198 120.047 120.200 0.076 0.000 2.160 143 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 143 E C 1.431 178.056 176.600 0.042 0.000 0.991 143 E CA 1.478 57.914 56.400 0.059 0.000 0.810 143 E CB -0.142 29.592 29.700 0.056 0.000 0.742 143 E HN 0.322 nan 8.360 nan 0.000 0.466 144 K N 1.538 121.954 120.400 0.028 0.000 2.440 144 K HA 0.076 4.396 4.320 -0.000 0.000 0.206 144 K C -0.205 176.400 176.600 0.009 0.000 1.025 144 K CA 0.012 56.312 56.287 0.022 0.000 1.135 144 K CB 0.291 32.802 32.500 0.018 0.000 0.856 144 K HN 0.388 nan 8.250 nan 0.000 0.502 145 E N 1.029 121.227 120.200 -0.003 0.000 2.437 145 E HA -0.040 4.309 4.350 -0.000 0.000 0.263 145 E C -0.644 175.974 176.600 0.031 0.000 1.030 145 E CA -0.006 56.381 56.400 -0.021 0.000 0.934 145 E CB 0.432 30.112 29.700 -0.034 0.000 0.943 145 E HN 0.053 nan 8.360 nan 0.000 0.444 146 Q N 1.706 121.539 119.800 0.056 0.000 2.330 146 Q HA -0.021 4.318 4.340 -0.000 0.000 0.279 146 Q C 0.790 176.832 176.000 0.071 0.000 1.024 146 Q CA -0.245 55.625 55.803 0.111 0.000 0.900 146 Q CB 0.788 29.651 28.738 0.208 0.000 1.221 146 Q HN 0.436 nan 8.270 nan 0.000 0.396 147 K N 1.689 122.122 120.400 0.055 0.000 2.209 147 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 147 K C 1.685 178.094 176.600 -0.318 0.000 1.048 147 K CA 0.671 56.968 56.287 0.016 0.000 0.940 147 K CB -0.261 32.355 32.500 0.193 0.000 0.729 147 K HN 0.479 nan 8.250 nan 0.000 0.451 148 V N 0.383 120.009 119.914 -0.479 0.000 2.515 148 V HA -0.180 3.940 4.120 -0.000 0.000 0.250 148 V C 1.750 177.305 176.094 -0.898 0.000 1.058 148 V CA 1.362 63.080 62.300 -0.970 0.000 1.064 148 V CB -0.345 31.066 31.823 -0.687 0.000 0.675 148 V HN 0.095 nan 8.190 nan 0.000 0.461 149 F N 0.623 120.272 119.950 -0.502 0.000 2.234 149 F HA -0.060 4.467 4.527 -0.000 0.000 0.296 149 F C 2.660 178.253 175.800 -0.346 0.000 1.089 149 F CA 1.521 59.227 58.000 -0.491 0.000 1.343 149 F CB -0.600 38.180 39.000 -0.366 0.000 1.040 149 F HN 0.133 nan 8.300 nan 0.000 0.498 150 S N 0.646 116.313 115.700 -0.054 0.000 2.372 150 S HA -0.293 4.176 4.470 -0.000 0.000 0.227 150 S C 1.845 176.473 174.600 0.047 0.000 1.044 150 S CA 1.756 59.999 58.200 0.072 0.000 1.050 150 S CB -1.038 62.208 63.200 0.076 0.000 0.901 150 S HN 0.410 nan 8.310 nan 0.000 0.447 151 F N 2.303 122.059 119.950 -0.325 0.000 2.075 151 F HA -0.065 4.461 4.527 -0.000 0.000 0.297 151 F C 1.947 177.509 175.800 -0.397 0.000 1.113 151 F CA 1.187 58.973 58.000 -0.356 0.000 1.218 151 F CB -0.582 38.078 39.000 -0.567 0.000 0.984 151 F HN 0.079 nan 8.300 nan 0.000 0.472 152 L N 0.180 120.949 121.223 -0.757 0.000 2.017 152 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 152 L C 2.521 179.004 176.870 -0.644 0.000 1.073 152 L CA 1.786 56.028 54.840 -0.997 0.000 0.745 152 L CB -0.686 40.389 42.059 -1.640 0.000 0.894 152 L HN 0.102 nan 8.230 nan 0.000 0.432 153 K N -0.999 119.129 120.400 -0.454 0.000 2.097 153 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 153 K C 1.975 178.310 176.600 -0.441 0.000 1.050 153 K CA 1.319 57.477 56.287 -0.214 0.000 0.938 153 K CB -0.197 32.220 32.500 -0.139 0.000 0.718 153 K HN 0.367 nan 8.250 nan 0.000 0.442 154 H N -0.416 118.340 119.070 -0.523 0.000 2.495 154 H HA 0.056 4.612 4.556 -0.000 0.000 0.287 154 H C 1.839 176.944 175.328 -0.371 0.000 1.033 154 H CA 1.055 56.786 56.048 -0.528 0.000 1.307 154 H CB 0.371 29.899 29.762 -0.390 0.000 1.401 154 H HN 0.043 nan 8.280 nan 0.000 0.555 155 S N -1.007 114.484 115.700 -0.350 0.000 2.439 155 S HA 0.069 4.539 4.470 -0.000 0.000 0.224 155 S C 0.510 174.977 174.600 -0.222 0.000 1.029 155 S CA 0.302 58.279 58.200 -0.372 0.000 0.946 155 S CB 0.537 63.315 63.200 -0.702 0.000 0.797 155 S HN 0.276 nan 8.310 nan 0.000 0.504 156 C N 2.987 122.194 119.300 -0.155 0.000 2.442 156 C HA 0.487 4.947 4.460 -0.000 0.000 0.335 156 C C -2.671 172.306 174.990 -0.022 0.000 1.134 156 C CA -1.835 57.139 59.018 -0.073 0.000 1.344 156 C CB 0.900 28.633 27.740 -0.013 0.000 1.956 156 C HN 0.261 nan 8.230 nan 0.000 0.438 157 P HA 0.017 nan 4.420 nan 0.000 0.267 157 P C -0.173 177.131 177.300 0.006 0.000 1.200 157 P CA 0.353 63.465 63.100 0.021 0.000 0.772 157 P CB 0.296 32.000 31.700 0.005 0.000 0.855 158 H N 4.852 123.907 119.070 -0.025 0.000 2.652 158 H HA 0.085 4.641 4.556 -0.000 0.000 0.349 158 H C -1.193 174.101 175.328 -0.058 0.000 1.099 158 H CA -1.401 54.614 56.048 -0.056 0.000 1.417 158 H CB 0.847 30.607 29.762 -0.003 0.000 1.457 158 H HN 0.325 nan 8.280 nan 0.000 0.568 159 P HA -0.051 nan 4.420 nan 0.000 0.229 159 P C 0.393 177.728 177.300 0.057 0.000 1.160 159 P CA 0.317 63.340 63.100 -0.128 0.000 0.777 159 P CB 0.605 32.152 31.700 -0.255 0.000 0.814 160 S N 0.174 116.073 115.700 0.331 0.000 2.565 160 S HA 0.166 4.635 4.470 -0.000 0.000 0.290 160 S C 1.232 175.923 174.600 0.152 0.000 1.150 160 S CA -0.637 57.700 58.200 0.228 0.000 1.058 160 S CB 1.286 64.651 63.200 0.275 0.000 1.032 160 S HN 0.140 nan 8.310 nan 0.000 0.510 161 E N 3.491 123.733 120.200 0.071 0.000 2.347 161 E HA 0.018 4.368 4.350 -0.000 0.000 0.196 161 E C 0.034 176.643 176.600 0.015 0.000 1.008 161 E CA 0.589 57.010 56.400 0.035 0.000 0.852 161 E CB -0.116 29.598 29.700 0.022 0.000 0.783 161 E HN 0.606 nan 8.360 nan 0.000 0.505 162 I N 2.028 122.607 120.570 0.016 0.000 2.396 162 I HA 0.004 4.173 4.170 -0.000 0.000 0.289 162 I C 0.636 176.731 176.117 -0.037 0.000 1.056 162 I CA -0.297 61.004 61.300 0.001 0.000 1.365 162 I CB 1.384 39.394 38.000 0.016 0.000 1.407 162 I HN 0.183 nan 8.210 nan 0.000 0.509 163 L N 6.439 127.652 121.223 -0.016 0.000 2.316 163 L HA 0.491 4.831 4.340 -0.000 0.000 0.207 163 L C 0.700 177.603 176.870 0.056 0.000 1.070 163 L CA 0.946 55.786 54.840 -0.001 0.000 0.820 163 L CB 0.242 42.317 42.059 0.026 0.000 0.992 163 L HN 0.742 nan 8.230 nan 0.000 0.466 164 G N -1.961 106.859 108.800 0.033 0.000 2.342 164 G HA2 0.400 4.359 3.960 -0.000 0.000 0.297 164 G HA3 0.400 4.359 3.960 -0.000 0.000 0.297 164 G C -1.196 173.709 174.900 0.008 0.000 1.313 164 G CA 0.003 45.123 45.100 0.032 0.000 0.830 164 G HN 0.172 nan 8.290 nan 0.000 0.506 165 T N -2.050 112.502 114.554 -0.004 0.000 2.927 165 T HA 0.479 4.829 4.350 -0.000 0.000 0.281 165 T C 1.170 175.889 174.700 0.032 0.000 0.998 165 T CA -0.096 62.017 62.100 0.022 0.000 1.019 165 T CB 1.515 70.385 68.868 0.004 0.000 1.061 165 T HN 0.831 nan 8.240 nan 0.000 0.518 166 F N 2.172 122.088 119.950 -0.056 0.000 2.184 166 F HA -0.184 4.343 4.527 -0.000 0.000 0.301 166 F C 2.326 178.087 175.800 -0.064 0.000 1.076 166 F CA 1.971 59.932 58.000 -0.064 0.000 1.295 166 F CB -0.147 38.823 39.000 -0.049 0.000 1.026 166 F HN 0.615 nan 8.300 nan 0.000 0.494 167 K N 0.052 120.470 120.400 0.030 0.000 2.044 167 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 167 K C 2.216 178.795 176.600 -0.037 0.000 1.049 167 K CA 1.513 57.794 56.287 -0.011 0.000 0.945 167 K CB -1.632 30.912 32.500 0.073 0.000 0.724 167 K HN 0.405 nan 8.250 nan 0.000 0.440 168 S N 1.295 116.998 115.700 0.006 0.000 2.406 168 S HA -0.001 4.469 4.470 -0.000 0.000 0.228 168 S C 1.291 175.937 174.600 0.077 0.000 1.020 168 S CA -0.058 58.249 58.200 0.179 0.000 0.965 168 S CB -0.657 62.626 63.200 0.139 0.000 0.798 168 S HN 0.234 nan 8.310 nan 0.000 0.488 169 I N 3.168 123.566 120.570 -0.286 0.000 2.436 169 I HA 0.134 4.304 4.170 -0.000 0.000 0.289 169 I C 0.887 176.522 176.117 -0.804 0.000 1.083 169 I CA -0.112 60.641 61.300 -0.912 0.000 1.372 169 I CB 1.170 38.681 38.000 -0.815 0.000 1.408 169 I HN 0.388 nan 8.210 nan 0.000 0.516 170 S N 4.413 119.627 115.700 -0.809 0.000 2.701 170 S HA 0.169 4.639 4.470 -0.000 0.000 0.242 170 S C -0.473 174.024 174.600 -0.170 0.000 1.025 170 S CA -0.814 57.202 58.200 -0.307 0.000 1.016 170 S CB -0.058 63.108 63.200 -0.057 0.000 0.977 170 S HN 0.689 nan 8.310 nan 0.000 0.546 171 W N 0.639 121.874 121.300 -0.109 0.000 2.894 171 W HA 0.882 5.542 4.660 -0.000 0.000 0.345 171 W C -1.352 175.129 176.519 -0.063 0.000 1.152 171 W CA -0.885 56.403 57.345 -0.095 0.000 1.089 171 W CB 0.316 29.710 29.460 -0.111 0.000 1.454 171 W HN -0.033 nan 8.180 nan 0.000 0.589 172 D N 0.769 121.312 120.400 0.237 0.000 2.937 172 D HA 0.409 5.048 4.640 -0.000 0.000 0.215 172 D C -2.626 173.770 176.300 0.160 0.000 1.274 172 D CA -1.510 52.564 54.000 0.123 0.000 0.869 172 D CB 2.336 43.156 40.800 0.033 0.000 1.675 172 D HN 0.177 nan 8.370 nan 0.000 0.538 173 P HA 0.289 nan 4.420 nan 0.000 0.277 173 P C -0.748 176.689 177.300 0.229 0.000 1.271 173 P CA -0.563 62.614 63.100 0.129 0.000 0.795 173 P CB 0.890 32.646 31.700 0.095 0.000 1.101 174 V N 0.896 120.896 119.914 0.143 0.000 2.417 174 V HA 0.388 4.508 4.120 -0.000 0.000 0.291 174 V C 0.392 176.549 176.094 0.106 0.000 1.024 174 V CA -0.330 62.083 62.300 0.189 0.000 0.861 174 V CB 0.995 32.828 31.823 0.017 0.000 0.985 174 V HN 0.489 nan 8.190 nan 0.000 0.436 175 K N 2.145 122.605 120.400 0.101 0.000 2.435 175 K HA 0.461 4.781 4.320 -0.000 0.000 0.251 175 K C 0.813 177.303 176.600 -0.183 0.000 0.954 175 K CA -0.754 55.470 56.287 -0.106 0.000 0.820 175 K CB 2.569 34.949 32.500 -0.200 0.000 1.292 175 K HN 0.409 nan 8.250 nan 0.000 0.436 176 V N -0.948 118.775 119.914 -0.318 0.000 2.720 176 V HA -0.206 3.914 4.120 -0.000 0.000 0.256 176 V C 1.193 177.195 176.094 -0.153 0.000 1.082 176 V CA 1.550 63.731 62.300 -0.197 0.000 1.101 176 V CB -1.187 30.547 31.823 -0.149 0.000 0.693 176 V HN 0.880 nan 8.190 nan 0.000 0.479 177 H N -1.254 117.806 119.070 -0.017 0.000 2.520 177 H HA 0.461 5.017 4.556 -0.000 0.000 0.284 177 H C 0.063 175.394 175.328 0.005 0.000 1.037 177 H CA -1.168 54.867 56.048 -0.022 0.000 1.168 177 H CB -1.087 28.610 29.762 -0.108 0.000 1.497 177 H HN 0.349 nan 8.280 nan 0.000 0.547 178 D N 1.243 121.713 120.400 0.117 0.000 2.419 178 D HA 0.026 4.666 4.640 -0.000 0.000 0.236 178 D C 0.593 176.957 176.300 0.105 0.000 1.165 178 D CA 0.008 54.069 54.000 0.102 0.000 0.882 178 D CB 1.182 42.072 40.800 0.149 0.000 1.201 178 D HN 0.290 nan 8.370 nan 0.000 0.443 179 I N 1.960 122.566 120.570 0.060 0.000 2.618 179 I HA -0.072 4.098 4.170 -0.000 0.000 0.284 179 I C 1.677 177.836 176.117 0.069 0.000 1.146 179 I CA 0.091 61.433 61.300 0.071 0.000 1.425 179 I CB 0.609 38.637 38.000 0.047 0.000 1.383 179 I HN 0.165 nan 8.210 nan 0.000 0.562 180 R N 4.580 125.104 120.500 0.041 0.000 2.127 180 R HA 0.167 4.507 4.340 -0.000 0.000 0.217 180 R C -0.359 176.006 176.300 0.108 0.000 1.074 180 R CA 0.895 57.079 56.100 0.141 0.000 0.991 180 R CB 0.203 30.556 30.300 0.089 0.000 0.895 180 R HN 0.703 nan 8.270 nan 0.000 0.450 181 W N -0.789 120.024 121.300 -0.812 0.000 2.881 181 W HA 0.235 4.895 4.660 -0.000 0.000 0.380 181 W C -1.237 174.559 176.519 -1.205 0.000 1.170 181 W CA -0.899 55.764 57.345 -1.137 0.000 1.171 181 W CB 0.710 29.536 29.460 -1.056 0.000 1.464 181 W HN -0.202 nan 8.180 nan 0.000 0.574 182 N N 1.602 119.580 118.700 -1.204 0.000 2.395 182 N HA 0.057 4.797 4.740 -0.000 0.000 0.246 182 N C -0.232 175.256 175.510 -0.037 0.000 1.246 182 N CA 1.256 53.961 53.050 -0.576 0.000 0.879 182 N CB -0.094 38.209 38.487 -0.308 0.000 1.098 182 N HN 0.429 nan 8.380 nan 0.000 0.444 183 F N -1.970 117.906 119.950 -0.123 0.000 3.043 183 F HA -0.231 4.296 4.527 -0.000 0.000 0.290 183 F C 0.908 176.734 175.800 0.042 0.000 0.844 183 F CA 0.546 58.533 58.000 -0.022 0.000 1.184 183 F CB -1.621 37.367 39.000 -0.019 0.000 1.246 183 F HN 0.554 nan 8.300 nan 0.000 0.536 184 E N 1.311 121.576 120.200 0.109 0.000 2.374 184 E HA 0.502 4.851 4.350 -0.000 0.000 0.260 184 E C -0.130 176.540 176.600 0.116 0.000 1.101 184 E CA -0.408 56.061 56.400 0.115 0.000 0.907 184 E CB 0.836 30.575 29.700 0.066 0.000 1.014 184 E HN 0.295 nan 8.360 nan 0.000 0.427 185 K N 2.277 122.700 120.400 0.038 0.000 2.498 185 K HA 0.396 4.716 4.320 -0.000 0.000 0.254 185 K C -1.479 175.144 176.600 0.038 0.000 0.933 185 K CA -0.590 55.796 56.287 0.165 0.000 0.806 185 K CB 1.447 34.048 32.500 0.170 0.000 1.301 185 K HN 0.331 nan 8.250 nan 0.000 0.432 186 F N 1.820 121.939 119.950 0.282 0.000 2.540 186 F HA 0.439 4.966 4.527 -0.001 0.000 0.317 186 F C -0.635 175.310 175.800 0.242 0.000 1.104 186 F CA -1.163 56.930 58.000 0.155 0.000 0.913 186 F CB 1.506 40.466 39.000 -0.066 0.000 1.170 186 F HN 0.204 nan 8.300 nan 0.000 0.450 187 L N 4.027 125.447 121.223 0.328 0.000 2.296 187 L HA 0.760 5.100 4.340 -0.000 0.000 0.286 187 L C -1.125 175.804 176.870 0.099 0.000 1.023 187 L CA -0.498 54.473 54.840 0.217 0.000 0.812 187 L CB 1.364 43.494 42.059 0.118 0.000 1.223 187 L HN 0.404 nan 8.230 nan 0.000 0.421 188 V N 5.096 125.100 119.914 0.150 0.000 2.459 188 V HA 0.672 4.792 4.120 -0.000 0.000 0.295 188 V C 0.892 177.093 176.094 0.178 0.000 1.029 188 V CA -0.346 62.026 62.300 0.120 0.000 0.874 188 V CB 1.175 33.079 31.823 0.134 0.000 0.985 188 V HN 0.922 nan 8.190 nan 0.000 0.438 189 G N 4.456 113.380 108.800 0.207 0.000 2.653 189 G HA2 0.324 4.284 3.960 -0.000 0.000 0.265 189 G HA3 0.324 4.284 3.960 -0.000 0.000 0.265 189 G C -1.300 173.723 174.900 0.205 0.000 1.237 189 G CA -0.782 44.523 45.100 0.342 0.000 0.946 189 G HN 0.596 nan 8.290 nan 0.000 0.522 190 P HA 0.000 nan 4.420 nan 0.000 0.237 190 P C 0.408 177.834 177.300 0.210 0.000 1.178 190 P CA 0.955 64.072 63.100 0.027 0.000 0.766 190 P CB 0.235 31.843 31.700 -0.154 0.000 0.876 191 D N -1.672 118.866 120.400 0.231 0.000 2.340 191 D HA 0.138 4.778 4.640 -0.000 0.000 0.217 191 D C 1.420 177.808 176.300 0.147 0.000 1.081 191 D CA 0.153 54.305 54.000 0.253 0.000 0.842 191 D CB -0.798 40.118 40.800 0.194 0.000 0.934 191 D HN 0.175 nan 8.370 nan 0.000 0.511 192 G N 0.475 109.263 108.800 -0.021 0.000 2.159 192 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.256 192 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.256 192 G C 0.094 174.928 174.900 -0.110 0.000 0.977 192 G CA 0.205 45.042 45.100 -0.438 0.000 0.652 192 G HN 0.446 nan 8.290 nan 0.000 0.531 193 I N 1.922 122.511 120.570 0.032 0.000 2.331 193 I HA 0.299 4.468 4.170 -0.000 0.000 0.292 193 I C -1.993 174.147 176.117 0.038 0.000 0.998 193 I CA -2.437 58.910 61.300 0.078 0.000 1.267 193 I CB 1.593 39.643 38.000 0.083 0.000 1.386 193 I HN -0.159 nan 8.210 nan 0.000 0.476 194 P HA -0.039 nan 4.420 nan 0.000 0.268 194 P C 0.648 177.911 177.300 -0.061 0.000 1.204 194 P CA -0.017 63.026 63.100 -0.095 0.000 0.768 194 P CB 0.829 32.374 31.700 -0.258 0.000 0.842 195 V N 0.659 120.543 119.914 -0.051 0.000 3.048 195 V HA 0.408 4.527 4.120 -0.000 0.000 0.241 195 V C 0.536 176.525 176.094 -0.175 0.000 1.129 195 V CA 0.682 62.942 62.300 -0.066 0.000 1.128 195 V CB -0.248 31.576 31.823 0.002 0.000 0.849 195 V HN 0.367 nan 8.190 nan 0.000 0.475 196 M N 0.232 119.672 119.600 -0.266 0.000 2.520 196 M HA 0.598 5.078 4.480 -0.000 0.000 0.280 196 M C -1.349 174.598 176.300 -0.588 0.000 1.232 196 M CA -0.597 54.390 55.300 -0.522 0.000 0.892 196 M CB 3.096 35.217 32.600 -0.797 0.000 1.728 196 M HN 0.268 nan 8.290 nan 0.000 0.475 197 R N 1.937 121.976 120.500 -0.769 0.000 2.564 197 R HA 0.486 4.826 4.340 -0.000 0.000 0.284 197 R C -2.260 173.594 176.300 -0.742 0.000 1.031 197 R CA -0.461 55.214 56.100 -0.709 0.000 0.904 197 R CB 1.692 31.619 30.300 -0.622 0.000 1.199 197 R HN 0.705 nan 8.270 nan 0.000 0.443 198 W N 2.175 123.246 121.300 -0.383 0.000 2.606 198 W HA 0.292 4.951 4.660 -0.000 0.000 0.332 198 W C 0.428 176.754 176.519 -0.320 0.000 1.052 198 W CA -0.806 56.358 57.345 -0.303 0.000 1.223 198 W CB 2.074 31.416 29.460 -0.197 0.000 1.383 198 W HN 0.518 nan 8.180 nan 0.000 0.524 199 S N 2.112 117.741 115.700 -0.119 0.000 2.566 199 S HA -0.122 4.348 4.470 -0.000 0.000 0.280 199 S C 1.654 176.292 174.600 0.064 0.000 1.343 199 S CA -0.005 58.171 58.200 -0.041 0.000 1.036 199 S CB 0.330 63.471 63.200 -0.099 0.000 0.866 199 S HN 0.525 nan 8.310 nan 0.000 0.526 200 H N 4.335 123.480 119.070 0.125 0.000 2.518 200 H HA 0.018 4.573 4.556 -0.000 0.000 0.289 200 H C 1.499 176.884 175.328 0.096 0.000 1.051 200 H CA 1.251 57.381 56.048 0.136 0.000 1.280 200 H CB -0.216 29.675 29.762 0.216 0.000 1.380 200 H HN 0.652 nan 8.280 nan 0.000 0.566 201 R N 0.695 120.932 120.500 -0.439 0.000 2.275 201 R HA 0.262 4.602 4.340 -0.000 0.000 0.199 201 R C 0.724 176.947 176.300 -0.128 0.000 0.989 201 R CA 0.421 56.336 56.100 -0.308 0.000 1.016 201 R CB 0.424 30.527 30.300 -0.328 0.000 0.918 201 R HN 0.248 nan 8.270 nan 0.000 0.473 202 A N 1.775 124.548 122.820 -0.078 0.000 2.362 202 A HA 0.208 4.528 4.320 -0.000 0.000 0.276 202 A C 0.402 177.933 177.584 -0.088 0.000 1.153 202 A CA -0.475 51.533 52.037 -0.048 0.000 0.813 202 A CB 0.300 19.317 19.000 0.028 0.000 1.081 202 A HN 0.274 nan 8.150 nan 0.000 0.507 203 T N 0.502 115.001 114.554 -0.091 0.000 2.932 203 T HA 0.211 4.561 4.350 -0.000 0.000 0.312 203 T C 1.269 175.872 174.700 -0.162 0.000 1.071 203 T CA -0.095 61.938 62.100 -0.110 0.000 1.128 203 T CB 0.609 69.424 68.868 -0.089 0.000 0.984 203 T HN 0.503 nan 8.240 nan 0.000 0.549 204 V N 2.536 122.348 119.914 -0.170 0.000 2.469 204 V HA -0.190 3.930 4.120 -0.000 0.000 0.251 204 V C 2.890 178.866 176.094 -0.197 0.000 1.064 204 V CA 2.227 64.401 62.300 -0.210 0.000 1.066 204 V CB -1.213 30.508 31.823 -0.170 0.000 0.667 204 V HN 1.032 nan 8.190 nan 0.000 0.461 205 S N 0.782 116.398 115.700 -0.141 0.000 2.382 205 S HA -0.187 4.283 4.470 -0.000 0.000 0.228 205 S C 2.229 176.759 174.600 -0.117 0.000 1.027 205 S CA 1.662 59.794 58.200 -0.114 0.000 0.991 205 S CB -0.346 62.806 63.200 -0.079 0.000 0.823 205 S HN 0.845 nan 8.310 nan 0.000 0.469 206 S N 1.310 116.938 115.700 -0.120 0.000 2.406 206 S HA 0.006 4.476 4.470 -0.000 0.000 0.228 206 S C 1.877 176.396 174.600 -0.136 0.000 1.020 206 S CA 0.774 58.923 58.200 -0.085 0.000 0.965 206 S CB -0.682 62.492 63.200 -0.044 0.000 0.798 206 S HN 0.265 nan 8.310 nan 0.000 0.488 207 V N 2.715 122.428 119.914 -0.335 0.000 2.287 207 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 207 V C 2.802 178.652 176.094 -0.406 0.000 1.053 207 V CA 2.264 64.148 62.300 -0.693 0.000 1.027 207 V CB -0.803 30.408 31.823 -1.020 0.000 0.646 207 V HN 0.583 nan 8.190 nan 0.000 0.447 208 K N -0.200 120.031 120.400 -0.282 0.000 2.009 208 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 208 K C 2.190 178.729 176.600 -0.102 0.000 1.049 208 K CA 2.192 58.368 56.287 -0.186 0.000 0.929 208 K CB -0.408 31.998 32.500 -0.157 0.000 0.714 208 K HN 0.511 nan 8.250 nan 0.000 0.440 209 T N 1.565 116.076 114.554 -0.071 0.000 2.720 209 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 209 T C 1.215 175.939 174.700 0.039 0.000 1.037 209 T CA 1.760 63.850 62.100 -0.017 0.000 1.144 209 T CB -0.387 68.475 68.868 -0.010 0.000 0.864 209 T HN 0.338 nan 8.240 nan 0.000 0.444 210 D N 0.818 121.268 120.400 0.084 0.000 2.117 210 D HA 0.006 4.646 4.640 -0.000 0.000 0.197 210 D C 2.071 178.508 176.300 0.228 0.000 0.987 210 D CA 0.727 54.848 54.000 0.202 0.000 0.829 210 D CB -0.381 40.671 40.800 0.420 0.000 0.961 210 D HN 0.362 nan 8.370 nan 0.000 0.460 211 I N 0.427 121.097 120.570 0.166 0.000 2.252 211 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 211 I C 2.360 178.579 176.117 0.170 0.000 1.102 211 I CA 0.584 61.987 61.300 0.172 0.000 1.385 211 I CB -0.113 37.900 38.000 0.022 0.000 1.064 211 I HN -0.023 nan 8.210 nan 0.000 0.414 212 L N 0.485 121.739 121.223 0.052 0.000 2.079 212 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 212 L C 2.762 179.685 176.870 0.088 0.000 1.081 212 L CA 1.449 56.300 54.840 0.019 0.000 0.752 212 L CB -0.647 41.389 42.059 -0.039 0.000 0.896 212 L HN 0.263 nan 8.230 nan 0.000 0.433 213 A N -0.908 121.981 122.820 0.115 0.000 1.968 213 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 213 A C 2.152 179.836 177.584 0.166 0.000 1.169 213 A CA 1.212 53.319 52.037 0.116 0.000 0.638 213 A CB -0.720 18.340 19.000 0.101 0.000 0.812 213 A HN 0.555 nan 8.150 nan 0.000 0.446 214 Y N 0.290 120.648 120.300 0.095 0.000 2.263 214 Y HA -0.008 4.542 4.550 -0.000 0.000 0.292 214 Y C 1.629 177.679 175.900 0.250 0.000 1.130 214 Y CA 1.466 59.653 58.100 0.145 0.000 1.179 214 Y CB -0.232 38.322 38.460 0.157 0.000 0.998 214 Y HN 0.156 nan 8.280 nan 0.000 0.532 215 L N 0.719 121.987 121.223 0.075 0.000 2.362 215 L HA -0.131 4.208 4.340 -0.000 0.000 0.219 215 L C 2.096 179.071 176.870 0.175 0.000 1.134 215 L CA 0.949 55.817 54.840 0.048 0.000 0.807 215 L CB -0.418 41.685 42.059 0.074 0.000 0.927 215 L HN 0.216 nan 8.230 nan 0.000 0.447 216 K N 0.053 120.511 120.400 0.096 0.000 2.362 216 K HA -0.163 4.157 4.320 -0.000 0.000 0.200 216 K C 1.884 178.476 176.600 -0.014 0.000 1.046 216 K CA 0.880 57.204 56.287 0.062 0.000 0.952 216 K CB -0.041 32.486 32.500 0.045 0.000 0.753 216 K HN 0.496 nan 8.250 nan 0.000 0.466 217 Q N -0.263 119.456 119.800 -0.136 0.000 2.224 217 Q HA -0.056 4.284 4.340 -0.000 0.000 0.203 217 Q C 0.318 176.080 176.000 -0.397 0.000 0.970 217 Q CA 0.923 56.505 55.803 -0.369 0.000 0.865 217 Q CB -0.027 28.264 28.738 -0.746 0.000 0.922 217 Q HN 0.133 nan 8.270 nan 0.000 0.445 218 F N 0.000 119.900 119.950 -0.083 0.000 2.286 218 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 218 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 218 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 218 F HN 0.000 nan 8.300 nan 0.000 0.574