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 1yb5_1_B DATA FIRST_RESID 6 DATA SEQUENCE KLMRAVRVFE FGGPEVLKLR SDIAVPIPKD HQVLIKVHAC GVNPVETYIR DATA SEQUENCE SGTYSRKPLL PYTPGSDVAG VIEAVGDNAS AFKKGDRVFT SSTISGGYAE DATA SEQUENCE YALAADHTVY KLPEKLDFKQ GAAIGIPYFT AYRALIHSAC VKAGESVLVH DATA SEQUENCE GASGGVGLAA CQIARAYGLK ILGTAGTEEG QKIVLQNGAH EVFNHREVNY DATA SEQUENCE IDKIKKYVGE KGIDIIIEML ANVNLSKDLS LLSHGGRVIV VGSRGTIEIN DATA SEQUENCE PRDTMAKESS IIGVTLFSST KEEFQQYAAA LQAGMEIGWL KPVIGSQYPL DATA SEQUENCE EKVAEAHENI IHGSGATGKM ILLL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.560 176.600 -0.066 0.000 0.988 6 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 6 K CB 0.000 32.428 32.500 -0.119 0.000 1.064 7 L N 2.582 123.780 121.223 -0.041 0.000 2.303 7 L HA 0.801 5.132 4.340 -0.015 0.000 0.266 7 L C 0.104 176.982 176.870 0.013 0.000 1.011 7 L CA -1.155 53.676 54.840 -0.015 0.000 0.818 7 L CB 1.970 44.028 42.059 -0.002 0.000 1.326 7 L HN 0.892 nan 8.230 nan 0.000 0.435 8 M N -0.566 119.056 119.600 0.038 0.000 2.622 8 M HA 0.569 5.040 4.480 -0.015 0.000 0.276 8 M C -1.400 174.933 176.300 0.055 0.000 1.265 8 M CA -0.947 54.403 55.300 0.083 0.000 0.850 8 M CB 2.349 35.055 32.600 0.177 0.000 1.720 8 M HN 0.344 nan 8.290 nan 0.000 0.465 9 R N 1.116 121.646 120.500 0.049 0.000 2.389 9 R HA 0.721 5.052 4.340 -0.015 0.000 0.295 9 R C -0.808 175.507 176.300 0.025 0.000 1.075 9 R CA 0.113 56.228 56.100 0.025 0.000 1.005 9 R CB 1.080 31.384 30.300 0.006 0.000 0.987 9 R HN 0.780 nan 8.270 nan 0.000 0.452 10 A N 2.544 125.374 122.820 0.017 0.000 2.574 10 A HA 0.393 4.704 4.320 -0.015 0.000 0.297 10 A C -0.930 176.648 177.584 -0.010 0.000 1.062 10 A CA -0.731 51.312 52.037 0.010 0.000 0.686 10 A CB 1.493 20.495 19.000 0.005 0.000 1.285 10 A HN 0.413 nan 8.150 nan 0.000 0.403 11 V N 2.941 122.854 119.914 -0.001 0.000 2.555 11 V HA 0.422 4.533 4.120 -0.015 0.000 0.286 11 V C -0.009 175.977 176.094 -0.180 0.000 1.044 11 V CA -0.229 62.046 62.300 -0.042 0.000 1.026 11 V CB 0.666 32.532 31.823 0.072 0.000 0.981 11 V HN 0.786 nan 8.190 nan 0.000 0.480 12 R N 3.395 123.733 120.500 -0.270 0.000 2.621 12 R HA 0.625 4.956 4.340 -0.015 0.000 0.292 12 R C -1.305 174.593 176.300 -0.671 0.000 0.969 12 R CA -0.752 55.011 56.100 -0.562 0.000 0.887 12 R CB 2.028 31.893 30.300 -0.724 0.000 1.180 12 R HN 0.448 nan 8.270 nan 0.000 0.450 13 V N 4.295 123.678 119.914 -0.885 0.000 2.347 13 V HA 0.327 4.438 4.120 -0.015 0.000 0.280 13 V C 0.349 176.027 176.094 -0.694 0.000 1.021 13 V CA -0.254 61.617 62.300 -0.715 0.000 0.847 13 V CB 1.004 32.333 31.823 -0.823 0.000 0.990 13 V HN 0.683 nan 8.190 nan 0.000 0.444 14 F N 1.968 121.789 119.950 -0.214 0.000 2.678 14 F HA 0.254 4.772 4.527 -0.015 0.000 0.291 14 F C 1.146 176.836 175.800 -0.184 0.000 1.123 14 F CA -0.125 57.779 58.000 -0.160 0.000 1.395 14 F CB 0.681 39.617 39.000 -0.106 0.000 1.121 14 F HN 0.599 nan 8.300 nan 0.000 0.592 15 E N -0.745 119.420 120.200 -0.057 0.000 2.392 15 E HA 0.318 4.658 4.350 -0.015 0.000 0.279 15 E C -1.294 175.225 176.600 -0.135 0.000 0.964 15 E CA -0.902 55.425 56.400 -0.122 0.000 0.777 15 E CB 1.178 30.890 29.700 0.020 0.000 1.249 15 E HN -0.170 nan 8.360 nan 0.000 0.449 16 F N 0.953 120.972 119.950 0.115 0.000 2.444 16 F HA 0.650 5.168 4.527 -0.015 0.000 0.331 16 F C 1.390 177.245 175.800 0.093 0.000 1.167 16 F CA 1.629 59.698 58.000 0.115 0.000 1.262 16 F CB 1.397 40.463 39.000 0.110 0.000 1.196 16 F HN 0.847 nan 8.300 nan 0.000 0.583 17 G N -0.072 108.916 108.800 0.314 0.000 2.368 17 G HA2 0.413 4.364 3.960 -0.015 0.000 0.269 17 G HA3 0.413 4.364 3.960 -0.015 0.000 0.269 17 G C -0.441 174.562 174.900 0.172 0.000 1.291 17 G CA -0.422 44.794 45.100 0.194 0.000 0.903 17 G HN 0.917 nan 8.290 nan 0.000 0.483 18 G N -0.341 108.538 108.800 0.131 0.000 2.653 18 G HA2 0.481 4.432 3.960 -0.015 0.000 0.265 18 G HA3 0.481 4.432 3.960 -0.015 0.000 0.265 18 G C -0.958 174.015 174.900 0.121 0.000 1.237 18 G CA -0.032 45.143 45.100 0.126 0.000 0.946 18 G HN 0.428 nan 8.290 nan 0.000 0.522 19 P HA -0.115 nan 4.420 nan 0.000 0.220 19 P C 1.764 179.083 177.300 0.032 0.000 1.144 19 P CA 1.343 64.498 63.100 0.092 0.000 0.800 19 P CB 0.164 31.929 31.700 0.108 0.000 0.772 20 E N 0.277 120.503 120.200 0.043 0.000 2.333 20 E HA -0.118 4.223 4.350 -0.015 0.000 0.198 20 E C 1.638 178.252 176.600 0.024 0.000 1.007 20 E CA 1.400 57.817 56.400 0.027 0.000 0.845 20 E CB -1.298 28.421 29.700 0.032 0.000 0.766 20 E HN 0.289 nan 8.360 nan 0.000 0.507 21 V N -0.701 119.231 119.914 0.030 0.000 3.217 21 V HA 0.085 4.196 4.120 -0.015 0.000 0.264 21 V C 1.384 177.465 176.094 -0.023 0.000 1.135 21 V CA 0.226 62.541 62.300 0.025 0.000 1.142 21 V CB -0.881 30.968 31.823 0.044 0.000 0.754 21 V HN 0.042 nan 8.190 nan 0.000 0.484 22 L N 2.989 124.176 121.223 -0.059 0.000 2.515 22 L HA 0.323 4.654 4.340 -0.015 0.000 0.281 22 L C 0.190 177.025 176.870 -0.057 0.000 1.131 22 L CA 0.149 54.921 54.840 -0.113 0.000 0.905 22 L CB 0.012 41.969 42.059 -0.170 0.000 1.246 22 L HN 0.134 nan 8.230 nan 0.000 0.463 23 K N 4.453 124.831 120.400 -0.037 0.000 2.156 23 K HA 0.485 4.796 4.320 -0.015 0.000 0.271 23 K C -0.556 176.051 176.600 0.011 0.000 0.995 23 K CA -0.778 55.532 56.287 0.038 0.000 0.890 23 K CB 2.077 34.694 32.500 0.196 0.000 1.073 23 K HN 0.296 nan 8.250 nan 0.000 0.454 24 L N 3.866 125.100 121.223 0.018 0.000 2.265 24 L HA 0.266 4.597 4.340 -0.015 0.000 0.288 24 L C 0.373 177.265 176.870 0.036 0.000 1.058 24 L CA 0.075 54.924 54.840 0.014 0.000 0.809 24 L CB 0.494 42.555 42.059 0.003 0.000 1.179 24 L HN 0.212 nan 8.230 nan 0.000 0.429 25 R N 1.942 122.466 120.500 0.039 0.000 2.637 25 R HA 0.446 4.777 4.340 -0.015 0.000 0.291 25 R C -0.099 176.220 176.300 0.033 0.000 0.963 25 R CA -0.482 55.650 56.100 0.053 0.000 0.901 25 R CB 1.947 32.304 30.300 0.095 0.000 1.160 25 R HN 0.442 nan 8.270 nan 0.000 0.457 26 S N 0.809 116.526 115.700 0.028 0.000 2.602 26 S HA 0.001 4.462 4.470 -0.015 0.000 0.240 26 S C 0.110 174.724 174.600 0.023 0.000 0.992 26 S CA -0.237 57.976 58.200 0.022 0.000 0.971 26 S CB 0.104 63.313 63.200 0.015 0.000 0.855 26 S HN 0.598 nan 8.310 nan 0.000 0.481 27 D N 0.508 120.925 120.400 0.028 0.000 2.720 27 D HA 0.147 4.778 4.640 -0.015 0.000 0.285 27 D C -0.224 176.091 176.300 0.026 0.000 1.359 27 D CA -0.343 53.671 54.000 0.023 0.000 0.818 27 D CB -0.112 40.701 40.800 0.021 0.000 1.108 27 D HN 0.095 nan 8.370 nan 0.000 0.474 28 I N 1.649 122.235 120.570 0.026 0.000 2.365 28 I HA 0.446 4.607 4.170 -0.015 0.000 0.291 28 I C 0.883 177.006 176.117 0.010 0.000 1.004 28 I CA -1.456 59.857 61.300 0.022 0.000 1.311 28 I CB 0.713 38.724 38.000 0.019 0.000 1.401 28 I HN 0.051 nan 8.210 nan 0.000 0.491 29 A N 6.820 129.641 122.820 0.001 0.000 2.488 29 A HA 0.326 4.637 4.320 -0.015 0.000 0.249 29 A C 0.151 177.719 177.584 -0.028 0.000 1.083 29 A CA -0.300 51.726 52.037 -0.017 0.000 0.768 29 A CB 0.066 19.057 19.000 -0.016 0.000 1.017 29 A HN 0.497 nan 8.150 nan 0.000 0.496 30 V N 5.829 125.703 119.914 -0.066 0.000 2.479 30 V HA 0.146 4.256 4.120 -0.015 0.000 0.281 30 V C -1.722 174.318 176.094 -0.091 0.000 1.031 30 V CA -0.805 61.427 62.300 -0.112 0.000 1.038 30 V CB 0.332 31.989 31.823 -0.275 0.000 0.981 30 V HN 0.830 nan 8.190 nan 0.000 0.478 31 P HA 0.291 nan 4.420 nan 0.000 0.270 31 P C -0.590 176.674 177.300 -0.060 0.000 1.223 31 P CA -0.093 62.981 63.100 -0.042 0.000 0.785 31 P CB 0.534 32.223 31.700 -0.019 0.000 0.923 32 I N 3.270 123.812 120.570 -0.047 0.000 2.410 32 I HA 0.292 4.453 4.170 -0.015 0.000 0.286 32 I C -2.151 173.946 176.117 -0.034 0.000 1.009 32 I CA -2.382 58.889 61.300 -0.047 0.000 1.111 32 I CB 1.968 39.941 38.000 -0.043 0.000 1.262 32 I HN 0.207 nan 8.210 nan 0.000 0.443 33 P HA 0.338 nan 4.420 nan 0.000 0.279 33 P C -1.241 176.046 177.300 -0.023 0.000 1.239 33 P CA -0.447 62.638 63.100 -0.026 0.000 0.789 33 P CB 1.247 32.930 31.700 -0.029 0.000 0.933 34 K N 1.188 121.578 120.400 -0.016 0.000 2.480 34 K HA 0.324 4.635 4.320 -0.015 0.000 0.258 34 K C -0.276 176.317 176.600 -0.013 0.000 0.990 34 K CA -0.669 55.608 56.287 -0.017 0.000 0.857 34 K CB 1.450 33.943 32.500 -0.011 0.000 1.384 34 K HN 0.414 nan 8.250 nan 0.000 0.446 35 D N 0.372 120.753 120.400 -0.032 0.000 3.996 35 D HA -0.271 4.360 4.640 -0.015 0.000 0.140 35 D C 0.371 176.603 176.300 -0.113 0.000 0.829 35 D CA 1.685 55.656 54.000 -0.048 0.000 1.111 35 D CB -0.665 40.158 40.800 0.039 0.000 0.516 35 D HN 0.829 nan 8.370 nan 0.000 0.517 36 H N 1.293 120.372 119.070 0.014 0.000 2.524 36 H HA 0.192 4.739 4.556 -0.015 0.000 0.280 36 H C 0.291 175.627 175.328 0.013 0.000 1.018 36 H CA 0.287 56.351 56.048 0.027 0.000 1.165 36 H CB 0.138 29.924 29.762 0.040 0.000 1.411 36 H HN 0.258 nan 8.280 nan 0.000 0.569 37 Q N 1.128 120.965 119.800 0.061 0.000 2.260 37 Q HA 0.366 4.697 4.340 -0.015 0.000 0.242 37 Q C 0.062 176.046 176.000 -0.028 0.000 0.932 37 Q CA -0.530 55.276 55.803 0.005 0.000 0.891 37 Q CB 2.516 31.250 28.738 -0.006 0.000 1.222 37 Q HN 0.121 nan 8.270 nan 0.000 0.453 38 V N -0.665 119.200 119.914 -0.081 0.000 3.001 38 V HA 0.717 4.828 4.120 -0.015 0.000 0.314 38 V C -1.368 174.673 176.094 -0.088 0.000 1.099 38 V CA -1.166 61.074 62.300 -0.101 0.000 0.989 38 V CB 1.802 33.493 31.823 -0.220 0.000 1.040 38 V HN 0.602 nan 8.190 nan 0.000 0.434 39 L N 3.082 124.272 121.223 -0.055 0.000 2.333 39 L HA 0.716 5.047 4.340 -0.015 0.000 0.280 39 L C -0.723 176.152 176.870 0.009 0.000 1.004 39 L CA -0.252 54.582 54.840 -0.009 0.000 0.820 39 L CB 1.159 43.224 42.059 0.010 0.000 1.247 39 L HN 0.716 nan 8.230 nan 0.000 0.416 40 I N 4.818 125.397 120.570 0.016 0.000 2.378 40 I HA 0.346 4.507 4.170 -0.015 0.000 0.291 40 I C -0.009 176.115 176.117 0.012 0.000 0.992 40 I CA -0.708 60.586 61.300 -0.009 0.000 1.154 40 I CB 1.468 39.425 38.000 -0.071 0.000 1.315 40 I HN 0.537 nan 8.210 nan 0.000 0.448 41 K N 6.500 126.883 120.400 -0.028 0.000 2.336 41 K HA 0.255 4.566 4.320 -0.015 0.000 0.290 41 K C -0.837 175.601 176.600 -0.270 0.000 1.067 41 K CA -0.309 55.795 56.287 -0.304 0.000 0.962 41 K CB 0.564 32.933 32.500 -0.219 0.000 1.008 41 K HN 0.410 nan 8.250 nan 0.000 0.467 42 V N 6.147 125.857 119.914 -0.339 0.000 2.508 42 V HA 0.026 4.137 4.120 -0.015 0.000 0.281 42 V C 1.263 177.204 176.094 -0.254 0.000 1.041 42 V CA -0.135 62.044 62.300 -0.202 0.000 1.016 42 V CB 0.864 32.604 31.823 -0.139 0.000 0.984 42 V HN 0.869 nan 8.190 nan 0.000 0.478 43 H N 3.110 121.989 119.070 -0.318 0.000 2.516 43 H HA 0.474 5.021 4.556 -0.015 0.000 0.284 43 H C 0.683 175.956 175.328 -0.092 0.000 0.999 43 H CA 0.881 56.771 56.048 -0.264 0.000 1.303 43 H CB 1.146 30.620 29.762 -0.479 0.000 1.452 43 H HN 0.701 nan 8.280 nan 0.000 0.530 44 A N 0.529 123.394 122.820 0.075 0.000 2.606 44 A HA 0.518 4.829 4.320 -0.015 0.000 0.293 44 A C -1.060 176.568 177.584 0.074 0.000 1.082 44 A CA -0.449 51.632 52.037 0.074 0.000 0.685 44 A CB 1.162 20.237 19.000 0.125 0.000 1.284 44 A HN 0.356 nan 8.150 nan 0.000 0.408 45 C N 0.088 119.423 119.300 0.058 0.000 2.535 45 C HA 0.875 5.325 4.460 -0.015 0.000 0.319 45 C C 0.667 175.708 174.990 0.086 0.000 1.171 45 C CA -0.347 58.727 59.018 0.093 0.000 1.394 45 C CB 0.752 28.566 27.740 0.124 0.000 1.990 45 C HN 1.656 nan 8.230 nan 0.000 0.466 46 G N 1.582 110.463 108.800 0.135 0.000 2.491 46 G HA2 0.492 4.443 3.960 -0.015 0.000 0.242 46 G HA3 0.492 4.443 3.960 -0.015 0.000 0.242 46 G C -0.490 174.492 174.900 0.138 0.000 1.266 46 G CA -0.224 44.951 45.100 0.125 0.000 0.844 46 G HN 1.042 nan 8.290 nan 0.000 0.571 47 V N 3.667 123.633 119.914 0.086 0.000 2.350 47 V HA 0.242 4.352 4.120 -0.015 0.000 0.276 47 V C -0.163 175.951 176.094 0.033 0.000 1.028 47 V CA -1.007 61.345 62.300 0.087 0.000 0.860 47 V CB 0.934 32.762 31.823 0.009 0.000 0.990 47 V HN 0.665 nan 8.190 nan 0.000 0.453 48 N N 6.051 124.762 118.700 0.017 0.000 2.399 48 N HA 0.359 5.089 4.740 -0.015 0.000 0.295 48 N C -1.997 173.362 175.510 -0.252 0.000 1.048 48 N CA -1.476 51.527 53.050 -0.079 0.000 0.886 48 N CB 2.480 40.945 38.487 -0.038 0.000 1.185 48 N HN 0.222 nan 8.380 nan 0.000 0.487 49 P HA -0.153 nan 4.420 nan 0.000 0.217 49 P C 1.566 178.194 177.300 -1.120 0.000 1.148 49 P CA 0.638 63.390 63.100 -0.580 0.000 0.828 49 P CB 0.458 31.924 31.700 -0.389 0.000 0.783 50 V N 0.084 119.471 119.914 -0.878 0.000 2.469 50 V HA -0.289 3.822 4.120 -0.015 0.000 0.251 50 V C 1.965 177.666 176.094 -0.654 0.000 1.064 50 V CA 2.062 63.807 62.300 -0.924 0.000 1.066 50 V CB -0.863 30.685 31.823 -0.458 0.000 0.667 50 V HN 0.125 nan 8.190 nan 0.000 0.461 51 E N -0.048 119.905 120.200 -0.412 0.000 2.150 51 E HA -0.184 4.156 4.350 -0.015 0.000 0.193 51 E C 2.250 178.780 176.600 -0.117 0.000 0.985 51 E CA 1.756 58.054 56.400 -0.170 0.000 0.814 51 E CB -0.321 29.378 29.700 -0.002 0.000 0.752 51 E HN 0.883 nan 8.360 nan 0.000 0.466 52 T N -1.175 113.127 114.554 -0.420 0.000 2.821 52 T HA -0.177 4.164 4.350 -0.015 0.000 0.267 52 T C 1.607 176.315 174.700 0.012 0.000 1.046 52 T CA 0.952 62.909 62.100 -0.239 0.000 1.139 52 T CB -0.371 68.284 68.868 -0.356 0.000 0.871 52 T HN 0.082 nan 8.240 nan 0.000 0.454 53 Y N 1.506 121.719 120.300 -0.145 0.000 2.220 53 Y HA 0.257 4.798 4.550 -0.015 0.000 0.291 53 Y C 2.458 178.317 175.900 -0.069 0.000 1.129 53 Y CA -0.721 57.294 58.100 -0.141 0.000 1.161 53 Y CB -1.149 37.104 38.460 -0.345 0.000 0.997 53 Y HN 0.237 nan 8.280 nan 0.000 0.522 54 I N 0.037 120.617 120.570 0.016 0.000 2.163 54 I HA -0.322 3.839 4.170 -0.015 0.000 0.243 54 I C 2.791 179.050 176.117 0.237 0.000 1.085 54 I CA 1.634 62.984 61.300 0.083 0.000 1.347 54 I CB -0.411 37.605 38.000 0.026 0.000 1.044 54 I HN 0.096 nan 8.210 nan 0.000 0.408 55 R N 1.057 121.757 120.500 0.334 0.000 2.127 55 R HA -0.189 4.141 4.340 -0.015 0.000 0.238 55 R C 2.402 178.975 176.300 0.454 0.000 1.134 55 R CA 1.978 58.365 56.100 0.478 0.000 0.975 55 R CB -0.273 30.245 30.300 0.363 0.000 0.865 55 R HN 0.501 nan 8.270 nan 0.000 0.447 56 S N -1.261 114.601 115.700 0.271 0.000 2.447 56 S HA 0.017 4.478 4.470 -0.015 0.000 0.233 56 S C 1.462 176.124 174.600 0.103 0.000 1.006 56 S CA 1.077 59.396 58.200 0.200 0.000 0.957 56 S CB 0.049 63.342 63.200 0.155 0.000 0.773 56 S HN 0.617 nan 8.310 nan 0.000 0.507 57 G N 0.567 109.280 108.800 -0.145 0.000 2.175 57 G HA2 -0.291 3.660 3.960 -0.015 0.000 0.244 57 G HA3 -0.291 3.660 3.960 -0.015 0.000 0.244 57 G C 0.796 175.473 174.900 -0.373 0.000 0.982 57 G CA 0.870 45.551 45.100 -0.699 0.000 0.641 57 G HN 1.331 nan 8.290 nan 0.000 0.527 58 T N -2.804 111.666 114.554 -0.140 0.000 3.092 58 T HA 0.490 4.831 4.350 -0.015 0.000 0.258 58 T C 0.678 175.371 174.700 -0.012 0.000 1.031 58 T CA 0.110 62.167 62.100 -0.072 0.000 0.925 58 T CB 0.206 69.059 68.868 -0.025 0.000 1.036 58 T HN 0.549 nan 8.240 nan 0.000 0.544 59 Y N 1.764 121.975 120.300 -0.148 0.000 2.326 59 Y HA 0.421 4.962 4.550 -0.016 0.000 0.324 59 Y C 1.956 177.770 175.900 -0.143 0.000 1.291 59 Y CA -0.222 57.813 58.100 -0.108 0.000 1.348 59 Y CB 1.552 39.995 38.460 -0.028 0.000 1.294 59 Y HN 0.181 nan 8.280 nan 0.000 0.525 60 S N 1.528 116.735 115.700 -0.822 0.000 2.382 60 S HA -0.116 4.345 4.470 -0.015 0.000 0.228 60 S C 1.073 175.426 174.600 -0.412 0.000 1.027 60 S CA 0.795 58.638 58.200 -0.595 0.000 0.991 60 S CB -0.661 62.156 63.200 -0.637 0.000 0.823 60 S HN 0.742 nan 8.310 nan 0.000 0.469 61 R N 1.607 121.886 120.500 -0.369 0.000 2.298 61 R HA 0.562 4.893 4.340 -0.015 0.000 0.310 61 R C -0.228 176.016 176.300 -0.094 0.000 1.068 61 R CA -0.349 55.666 56.100 -0.141 0.000 0.957 61 R CB -0.521 29.750 30.300 -0.050 0.000 1.003 61 R HN 0.560 nan 8.270 nan 0.000 0.454 62 K N 4.547 124.872 120.400 -0.126 0.000 2.527 62 K HA 0.291 4.601 4.320 -0.015 0.000 0.240 62 K C -2.323 174.273 176.600 -0.008 0.000 0.989 62 K CA -1.622 54.587 56.287 -0.130 0.000 0.985 62 K CB 1.910 34.303 32.500 -0.178 0.000 1.221 62 K HN 0.630 nan 8.250 nan 0.000 0.458 63 P HA 0.024 nan 4.420 nan 0.000 0.271 63 P C -0.202 177.094 177.300 -0.005 0.000 1.233 63 P CA -0.282 62.725 63.100 -0.155 0.000 0.789 63 P CB 0.805 32.162 31.700 -0.572 0.000 0.951 64 L N 1.043 122.262 121.223 -0.007 0.000 2.455 64 L HA 0.130 4.461 4.340 -0.015 0.000 0.272 64 L C 0.760 177.658 176.870 0.046 0.000 1.174 64 L CA -0.289 54.574 54.840 0.038 0.000 0.869 64 L CB -0.252 41.825 42.059 0.030 0.000 1.130 64 L HN 0.228 nan 8.230 nan 0.000 0.474 65 L N 5.176 126.420 121.223 0.034 0.000 2.350 65 L HA 0.400 4.731 4.340 -0.015 0.000 0.275 65 L C -1.617 175.263 176.870 0.016 0.000 1.099 65 L CA -1.655 53.184 54.840 -0.001 0.000 0.808 65 L CB 0.560 42.560 42.059 -0.098 0.000 1.149 65 L HN 0.500 nan 8.230 nan 0.000 0.442 66 P HA 0.345 nan 4.420 nan 0.000 0.278 66 P C -1.605 175.659 177.300 -0.061 0.000 1.266 66 P CA -0.298 62.698 63.100 -0.174 0.000 0.807 66 P CB 1.007 32.459 31.700 -0.413 0.000 1.094 67 Y N -3.438 116.676 120.300 -0.309 0.000 2.670 67 Y HA 0.646 5.187 4.550 -0.015 0.000 0.334 67 Y C -1.164 174.590 175.900 -0.244 0.000 1.185 67 Y CA -1.020 56.950 58.100 -0.216 0.000 1.053 67 Y CB 0.733 39.110 38.460 -0.139 0.000 1.298 67 Y HN 0.186 nan 8.280 nan 0.000 0.459 68 T N 4.221 118.661 114.554 -0.188 0.000 2.758 68 T HA 0.463 4.804 4.350 -0.015 0.000 0.285 68 T C -2.722 171.879 174.700 -0.165 0.000 0.981 68 T CA -1.388 60.554 62.100 -0.264 0.000 0.965 68 T CB 1.231 70.026 68.868 -0.120 0.000 0.927 68 T HN 0.397 nan 8.240 nan 0.000 0.448 69 P HA 0.473 nan 4.420 nan 0.000 0.272 69 P C 0.114 177.002 177.300 -0.688 0.000 1.240 69 P CA 0.274 63.077 63.100 -0.495 0.000 0.791 69 P CB 0.426 31.569 31.700 -0.929 0.000 0.978 70 G N -0.328 108.209 108.800 -0.439 0.000 3.226 70 G HA2 0.107 4.058 3.960 -0.015 0.000 0.685 70 G HA3 0.107 4.058 3.960 -0.015 0.000 0.685 70 G C 0.326 175.231 174.900 0.009 0.000 1.207 70 G CA 0.031 45.033 45.100 -0.162 0.000 0.877 70 G HN 0.536 nan 8.290 nan 0.000 0.585 71 S N -0.269 115.470 115.700 0.065 0.000 2.506 71 S HA 0.299 4.760 4.470 -0.015 0.000 0.219 71 S C 0.235 174.892 174.600 0.095 0.000 1.031 71 S CA 0.752 58.989 58.200 0.062 0.000 0.911 71 S CB 0.716 63.954 63.200 0.064 0.000 0.812 71 S HN 0.442 nan 8.310 nan 0.000 0.497 72 D N 2.825 123.313 120.400 0.147 0.000 2.458 72 D HA 0.462 5.093 4.640 -0.015 0.000 0.258 72 D C -0.221 176.192 176.300 0.188 0.000 1.134 72 D CA -0.278 53.834 54.000 0.188 0.000 0.915 72 D CB 1.565 42.489 40.800 0.207 0.000 1.028 72 D HN 0.357 nan 8.370 nan 0.000 0.508 73 V N -1.045 118.969 119.914 0.167 0.000 2.850 73 V HA 0.994 5.105 4.120 -0.015 0.000 0.315 73 V C -0.151 176.064 176.094 0.200 0.000 1.064 73 V CA -0.948 61.438 62.300 0.145 0.000 0.979 73 V CB 1.873 33.741 31.823 0.076 0.000 1.039 73 V HN 0.381 nan 8.190 nan 0.000 0.452 74 A N 1.163 124.093 122.820 0.184 0.000 2.435 74 A HA 1.081 5.392 4.320 -0.015 0.000 0.304 74 A C 0.091 177.712 177.584 0.062 0.000 1.064 74 A CA -0.006 52.176 52.037 0.242 0.000 0.727 74 A CB 1.598 20.827 19.000 0.381 0.000 1.284 74 A HN 2.349 nan 8.150 nan 0.000 0.415 75 G N -1.042 107.737 108.800 -0.034 0.000 2.392 75 G HA2 0.533 4.484 3.960 -0.015 0.000 0.260 75 G HA3 0.533 4.484 3.960 -0.015 0.000 0.260 75 G C -1.839 172.916 174.900 -0.241 0.000 1.226 75 G CA 0.181 45.010 45.100 -0.453 0.000 0.913 75 G HN 1.355 nan 8.290 nan 0.000 0.483 76 V N 1.531 121.337 119.914 -0.179 0.000 2.540 76 V HA 0.424 4.535 4.120 -0.015 0.000 0.302 76 V C 0.214 176.309 176.094 0.002 0.000 1.035 76 V CA -0.883 61.401 62.300 -0.026 0.000 0.873 76 V CB 1.681 33.500 31.823 -0.006 0.000 0.992 76 V HN 0.612 nan 8.190 nan 0.000 0.428 77 I N 3.470 124.054 120.570 0.023 0.000 2.828 77 I HA -0.010 4.151 4.170 -0.015 0.000 0.292 77 I C 1.275 177.422 176.117 0.049 0.000 1.206 77 I CA 0.741 62.051 61.300 0.016 0.000 1.420 77 I CB 0.271 38.293 38.000 0.038 0.000 1.368 77 I HN 0.849 nan 8.210 nan 0.000 0.556 78 E N 5.345 125.581 120.200 0.061 0.000 2.201 78 E HA 0.320 4.661 4.350 -0.015 0.000 0.193 78 E C 0.028 176.656 176.600 0.046 0.000 0.957 78 E CA 0.575 57.029 56.400 0.090 0.000 0.858 78 E CB 0.582 30.393 29.700 0.186 0.000 0.816 78 E HN 0.756 nan 8.360 nan 0.000 0.475 79 A N -0.490 122.345 122.820 0.026 0.000 2.608 79 A HA 0.608 4.919 4.320 -0.015 0.000 0.292 79 A C -1.358 176.227 177.584 0.001 0.000 1.066 79 A CA -0.291 51.750 52.037 0.007 0.000 0.676 79 A CB 1.240 20.232 19.000 -0.013 0.000 1.277 79 A HN 0.353 nan 8.150 nan 0.000 0.413 80 V N -0.878 119.038 119.914 0.004 0.000 2.876 80 V HA 0.969 5.080 4.120 -0.015 0.000 0.312 80 V C 0.487 176.574 176.094 -0.012 0.000 1.085 80 V CA -0.100 62.203 62.300 0.005 0.000 0.945 80 V CB 1.271 33.118 31.823 0.041 0.000 1.017 80 V HN 1.859 nan 8.190 nan 0.000 0.428 81 G N 0.962 109.749 108.800 -0.022 0.000 2.634 81 G HA2 0.306 4.257 3.960 -0.015 0.000 0.255 81 G HA3 0.306 4.257 3.960 -0.015 0.000 0.255 81 G C 0.227 175.090 174.900 -0.062 0.000 1.205 81 G CA 0.007 45.082 45.100 -0.041 0.000 0.884 81 G HN 0.841 nan 8.290 nan 0.000 0.549 82 D N -0.086 120.270 120.400 -0.074 0.000 2.221 82 D HA -0.096 4.535 4.640 -0.015 0.000 0.204 82 D C 1.402 177.623 176.300 -0.131 0.000 0.982 82 D CA 1.002 54.953 54.000 -0.081 0.000 0.857 82 D CB 0.260 41.020 40.800 -0.065 0.000 0.934 82 D HN 0.332 nan 8.370 nan 0.000 0.475 83 N N -0.272 118.279 118.700 -0.248 0.000 2.187 83 N HA 0.127 4.858 4.740 -0.015 0.000 0.212 83 N C 0.086 175.320 175.510 -0.460 0.000 1.152 83 N CA -0.023 52.766 53.050 -0.436 0.000 0.872 83 N CB 0.993 39.033 38.487 -0.745 0.000 1.025 83 N HN -0.049 nan 8.380 nan 0.000 0.514 84 A N 1.092 123.792 122.820 -0.200 0.000 3.168 84 A HA 0.205 4.516 4.320 -0.015 0.000 0.260 84 A C 1.461 179.086 177.584 0.069 0.000 1.598 84 A CA -0.374 51.674 52.037 0.019 0.000 1.285 84 A CB -0.518 18.536 19.000 0.089 0.000 1.149 84 A HN 0.193 nan 8.150 nan 0.000 0.630 85 S N 0.105 115.811 115.700 0.009 0.000 2.447 85 S HA -0.034 4.427 4.470 -0.015 0.000 0.233 85 S C 1.746 176.307 174.600 -0.066 0.000 1.006 85 S CA 0.925 59.115 58.200 -0.018 0.000 0.957 85 S CB -0.246 62.939 63.200 -0.024 0.000 0.773 85 S HN 0.968 nan 8.310 nan 0.000 0.507 86 A N 0.255 122.995 122.820 -0.134 0.000 2.216 86 A HA 0.377 4.688 4.320 -0.015 0.000 0.214 86 A C 0.326 177.479 177.584 -0.719 0.000 1.160 86 A CA 0.306 52.086 52.037 -0.429 0.000 0.725 86 A CB -0.495 18.160 19.000 -0.575 0.000 0.784 86 A HN 0.540 nan 8.150 nan 0.000 0.472 87 F N -0.987 118.955 119.950 -0.013 0.000 2.588 87 F HA 0.539 5.057 4.527 -0.015 0.000 0.314 87 F C 0.092 175.887 175.800 -0.009 0.000 1.069 87 F CA -0.945 57.047 58.000 -0.013 0.000 0.931 87 F CB 2.000 40.984 39.000 -0.026 0.000 1.260 87 F HN 0.097 nan 8.300 nan 0.000 0.465 88 K N 0.785 121.301 120.400 0.194 0.000 2.512 88 K HA 0.448 4.759 4.320 -0.015 0.000 0.263 88 K C -1.338 175.326 176.600 0.108 0.000 0.966 88 K CA -1.252 55.102 56.287 0.112 0.000 0.851 88 K CB 2.311 34.848 32.500 0.062 0.000 1.395 88 K HN 0.557 nan 8.250 nan 0.000 0.440 89 K N 0.501 120.946 120.400 0.074 0.000 2.511 89 K HA 0.018 4.329 4.320 -0.015 0.000 0.280 89 K C 0.641 177.283 176.600 0.071 0.000 1.008 89 K CA 1.962 58.289 56.287 0.066 0.000 1.050 89 K CB -0.272 32.257 32.500 0.049 0.000 0.889 89 K HN 0.905 nan 8.250 nan 0.000 0.484 90 G N 3.131 111.978 108.800 0.077 0.000 2.234 90 G HA2 -0.212 3.739 3.960 -0.015 0.000 0.235 90 G HA3 -0.212 3.739 3.960 -0.015 0.000 0.235 90 G C -0.439 174.523 174.900 0.104 0.000 0.997 90 G CA 0.116 45.266 45.100 0.084 0.000 0.623 90 G HN 0.734 nan 8.290 nan 0.000 0.514 91 D N 1.468 121.940 120.400 0.120 0.000 2.458 91 D HA 0.331 4.962 4.640 -0.015 0.000 0.243 91 D C 1.029 177.432 176.300 0.171 0.000 1.146 91 D CA 0.238 54.330 54.000 0.154 0.000 0.877 91 D CB 0.416 41.351 40.800 0.225 0.000 1.176 91 D HN 0.392 nan 8.370 nan 0.000 0.461 92 R N 1.406 122.023 120.500 0.196 0.000 2.234 92 R HA 0.401 4.732 4.340 -0.015 0.000 0.324 92 R C -0.063 176.399 176.300 0.271 0.000 1.054 92 R CA -0.578 55.692 56.100 0.283 0.000 0.912 92 R CB 0.767 31.207 30.300 0.233 0.000 1.030 92 R HN 0.282 nan 8.270 nan 0.000 0.455 93 V N 0.311 120.389 119.914 0.273 0.000 3.130 93 V HA 0.809 4.920 4.120 -0.015 0.000 0.310 93 V C -0.817 175.459 176.094 0.304 0.000 1.158 93 V CA -1.196 61.230 62.300 0.209 0.000 1.029 93 V CB 1.964 33.783 31.823 -0.006 0.000 1.057 93 V HN 0.689 nan 8.190 nan 0.000 0.436 94 F N -0.505 119.549 119.950 0.173 0.000 2.650 94 F HA 0.999 5.516 4.527 -0.015 0.000 0.320 94 F C -0.301 175.614 175.800 0.193 0.000 1.091 94 F CA -0.137 57.969 58.000 0.176 0.000 0.962 94 F CB 1.538 40.659 39.000 0.202 0.000 1.363 94 F HN 0.935 nan 8.300 nan 0.000 0.482 95 T N -2.156 112.544 114.554 0.243 0.000 2.916 95 T HA 0.545 4.886 4.350 -0.015 0.000 0.292 95 T C -0.021 174.832 174.700 0.256 0.000 1.055 95 T CA -0.042 62.105 62.100 0.078 0.000 1.009 95 T CB 1.396 70.241 68.868 -0.039 0.000 1.118 95 T HN 1.107 nan 8.240 nan 0.000 0.497 96 S N -0.014 115.758 115.700 0.121 0.000 2.578 96 S HA 0.442 4.903 4.470 -0.015 0.000 0.228 96 S C 0.400 174.982 174.600 -0.031 0.000 1.022 96 S CA -0.420 57.813 58.200 0.054 0.000 0.967 96 S CB 0.106 63.224 63.200 -0.138 0.000 0.914 96 S HN 0.689 nan 8.310 nan 0.000 0.515 97 S N 1.062 116.698 115.700 -0.107 0.000 2.579 97 S HA 0.776 5.237 4.470 -0.015 0.000 0.272 97 S C -0.766 173.768 174.600 -0.110 0.000 1.141 97 S CA -0.539 57.600 58.200 -0.103 0.000 0.843 97 S CB 2.117 65.212 63.200 -0.175 0.000 1.122 97 S HN 0.613 nan 8.310 nan 0.000 0.468 98 T N -1.621 112.893 114.554 -0.067 0.000 2.901 98 T HA 0.692 5.033 4.350 -0.015 0.000 0.293 98 T C 0.725 175.393 174.700 -0.053 0.000 1.084 98 T CA -0.795 61.262 62.100 -0.071 0.000 1.008 98 T CB 0.741 69.588 68.868 -0.034 0.000 1.170 98 T HN 0.344 nan 8.240 nan 0.000 0.509 99 I N 1.087 121.626 120.570 -0.052 0.000 2.296 99 I HA -0.015 4.146 4.170 -0.015 0.000 0.242 99 I C 2.665 178.777 176.117 -0.008 0.000 1.087 99 I CA 1.190 62.474 61.300 -0.027 0.000 1.393 99 I CB -0.143 37.840 38.000 -0.029 0.000 1.093 99 I HN 0.852 nan 8.210 nan 0.000 0.421 100 S N 0.003 115.698 115.700 -0.008 0.000 2.524 100 S HA 0.373 4.834 4.470 -0.015 0.000 0.216 100 S C 0.932 175.536 174.600 0.007 0.000 0.987 100 S CA 0.251 58.453 58.200 0.003 0.000 0.909 100 S CB 0.147 63.349 63.200 0.004 0.000 0.781 100 S HN 0.588 nan 8.310 nan 0.000 0.521 101 G N -0.489 108.314 108.800 0.004 0.000 2.906 101 G HA2 0.247 4.198 3.960 -0.015 0.000 0.686 101 G HA3 0.247 4.198 3.960 -0.015 0.000 0.686 101 G C 0.410 175.324 174.900 0.023 0.000 1.170 101 G CA -0.424 44.673 45.100 -0.004 0.000 0.775 101 G HN 0.736 nan 8.290 nan 0.000 0.630 102 G N -0.025 108.807 108.800 0.053 0.000 2.551 102 G HA2 0.134 4.085 3.960 -0.015 0.000 0.216 102 G HA3 0.134 4.085 3.960 -0.015 0.000 0.216 102 G C 0.813 175.860 174.900 0.245 0.000 1.137 102 G CA 0.244 45.425 45.100 0.134 0.000 0.798 102 G HN 0.745 nan 8.290 nan 0.000 0.536 103 Y N 1.432 121.726 120.300 -0.011 0.000 2.734 103 Y HA 0.437 4.978 4.550 -0.015 0.000 0.353 103 Y C 0.791 176.663 175.900 -0.046 0.000 1.244 103 Y CA -0.468 57.613 58.100 -0.031 0.000 1.950 103 Y CB -0.268 38.159 38.460 -0.054 0.000 2.028 103 Y HN 0.266 nan 8.280 nan 0.000 0.421 104 A N 0.470 123.345 122.820 0.091 0.000 2.597 104 A HA 0.255 4.565 4.320 -0.015 0.000 0.292 104 A C 0.302 177.867 177.584 -0.032 0.000 1.057 104 A CA -0.859 51.200 52.037 0.036 0.000 0.674 104 A CB 0.964 19.996 19.000 0.053 0.000 1.278 104 A HN 0.510 nan 8.150 nan 0.000 0.416 105 E N -0.604 119.564 120.200 -0.052 0.000 2.110 105 E HA -0.099 4.242 4.350 -0.015 0.000 0.193 105 E C -0.668 175.632 176.600 -0.500 0.000 0.988 105 E CA 1.608 57.870 56.400 -0.230 0.000 0.804 105 E CB -0.069 29.551 29.700 -0.132 0.000 0.745 105 E HN 0.557 nan 8.360 nan 0.000 0.458 106 Y N -1.087 119.189 120.300 -0.039 0.000 2.477 106 Y HA 0.568 5.108 4.550 -0.015 0.000 0.347 106 Y C -0.479 175.403 175.900 -0.031 0.000 0.981 106 Y CA -1.136 56.940 58.100 -0.040 0.000 1.033 106 Y CB 2.106 40.542 38.460 -0.040 0.000 1.245 106 Y HN -0.187 nan 8.280 nan 0.000 0.455 107 A N 2.806 125.688 122.820 0.104 0.000 2.374 107 A HA 0.679 4.990 4.320 -0.015 0.000 0.305 107 A C -1.884 175.710 177.584 0.016 0.000 1.053 107 A CA -0.674 51.389 52.037 0.043 0.000 0.726 107 A CB 1.116 20.123 19.000 0.012 0.000 1.229 107 A HN 0.704 nan 8.150 nan 0.000 0.431 108 L N 2.382 123.605 121.223 0.001 0.000 2.331 108 L HA 0.734 5.065 4.340 -0.015 0.000 0.278 108 L C 0.239 177.072 176.870 -0.061 0.000 1.106 108 L CA 0.577 55.401 54.840 -0.028 0.000 0.824 108 L CB 1.044 43.092 42.059 -0.019 0.000 1.142 108 L HN 1.003 nan 8.230 nan 0.000 0.443 109 A N 4.223 126.982 122.820 -0.102 0.000 2.539 109 A HA 0.871 5.182 4.320 -0.015 0.000 0.296 109 A C -0.762 176.719 177.584 -0.171 0.000 1.073 109 A CA -0.318 51.626 52.037 -0.154 0.000 0.700 109 A CB 1.151 20.026 19.000 -0.210 0.000 1.296 109 A HN 1.055 nan 8.150 nan 0.000 0.405 110 A N 1.148 123.847 122.820 -0.202 0.000 2.440 110 A HA 0.428 4.739 4.320 -0.015 0.000 0.251 110 A C 0.990 178.419 177.584 -0.258 0.000 1.089 110 A CA 0.382 52.313 52.037 -0.177 0.000 0.779 110 A CB -0.024 18.850 19.000 -0.210 0.000 1.022 110 A HN 1.047 nan 8.150 nan 0.000 0.492 111 D N 1.778 122.141 120.400 -0.063 0.000 2.221 111 D HA -0.272 4.359 4.640 -0.015 0.000 0.204 111 D C 1.208 177.487 176.300 -0.035 0.000 0.982 111 D CA 2.051 56.048 54.000 -0.006 0.000 0.857 111 D CB -0.552 40.402 40.800 0.257 0.000 0.934 111 D HN 0.837 nan 8.370 nan 0.000 0.475 112 H N -0.219 118.780 119.070 -0.120 0.000 2.547 112 H HA 0.113 4.660 4.556 -0.015 0.000 0.266 112 H C 0.674 175.788 175.328 -0.356 0.000 0.988 112 H CA 1.316 57.257 56.048 -0.179 0.000 1.147 112 H CB -0.424 29.247 29.762 -0.151 0.000 1.365 112 H HN 0.292 nan 8.280 nan 0.000 0.589 113 T N -1.364 112.684 114.554 -0.844 0.000 3.174 113 T HA 0.397 4.738 4.350 -0.015 0.000 0.269 113 T C 0.056 174.219 174.700 -0.895 0.000 1.017 113 T CA -0.394 61.215 62.100 -0.819 0.000 0.899 113 T CB -0.208 68.251 68.868 -0.681 0.000 1.077 113 T HN 0.040 nan 8.240 nan 0.000 0.552 114 V N 1.739 121.064 119.914 -0.983 0.000 2.555 114 V HA 0.650 4.761 4.120 -0.015 0.000 0.302 114 V C -1.305 174.245 176.094 -0.906 0.000 1.038 114 V CA -1.173 60.592 62.300 -0.891 0.000 0.887 114 V CB 1.250 32.560 31.823 -0.855 0.000 0.991 114 V HN 0.452 nan 8.190 nan 0.000 0.434 115 Y N 1.753 121.831 120.300 -0.370 0.000 2.512 115 Y HA 0.588 5.129 4.550 -0.015 0.000 0.348 115 Y C 0.169 175.985 175.900 -0.141 0.000 0.990 115 Y CA -1.542 56.395 58.100 -0.271 0.000 1.033 115 Y CB 1.295 39.376 38.460 -0.631 0.000 1.259 115 Y HN 0.338 nan 8.280 nan 0.000 0.461 116 K N 1.944 122.497 120.400 0.254 0.000 2.448 116 K HA 0.141 4.452 4.320 -0.015 0.000 0.278 116 K C -0.784 176.031 176.600 0.359 0.000 1.009 116 K CA -0.264 56.181 56.287 0.264 0.000 0.995 116 K CB 0.614 33.222 32.500 0.181 0.000 0.917 116 K HN 0.595 nan 8.250 nan 0.000 0.481 117 L N 5.977 127.417 121.223 0.362 0.000 2.255 117 L HA 0.307 4.638 4.340 -0.015 0.000 0.289 117 L C -2.301 174.653 176.870 0.140 0.000 1.046 117 L CA -1.942 53.115 54.840 0.362 0.000 0.816 117 L CB 0.745 43.010 42.059 0.342 0.000 1.197 117 L HN 0.385 nan 8.230 nan 0.000 0.427 118 P HA 0.029 nan 4.420 nan 0.000 0.267 118 P C 0.278 177.547 177.300 -0.053 0.000 1.200 118 P CA 0.033 63.132 63.100 -0.002 0.000 0.772 118 P CB 0.694 32.367 31.700 -0.045 0.000 0.855 119 E N 2.645 122.812 120.200 -0.055 0.000 2.160 119 E HA -0.229 4.112 4.350 -0.015 0.000 0.195 119 E C 1.462 177.993 176.600 -0.116 0.000 0.991 119 E CA 1.599 57.948 56.400 -0.085 0.000 0.810 119 E CB -0.295 29.370 29.700 -0.058 0.000 0.742 119 E HN 0.492 nan 8.360 nan 0.000 0.466 120 K N -0.449 119.890 120.400 -0.102 0.000 2.487 120 K HA 0.056 4.366 4.320 -0.015 0.000 0.192 120 K C -0.019 176.503 176.600 -0.129 0.000 1.027 120 K CA 0.228 56.451 56.287 -0.106 0.000 1.054 120 K CB 0.133 32.580 32.500 -0.089 0.000 0.824 120 K HN 0.046 nan 8.250 nan 0.000 0.510 121 L N 3.068 124.199 121.223 -0.155 0.000 2.329 121 L HA 0.279 4.610 4.340 -0.015 0.000 0.279 121 L C -0.511 176.223 176.870 -0.226 0.000 1.014 121 L CA -1.220 53.515 54.840 -0.174 0.000 0.814 121 L CB 1.409 43.353 42.059 -0.193 0.000 1.257 121 L HN 0.250 nan 8.230 nan 0.000 0.424 122 D N 0.889 121.163 120.400 -0.209 0.000 2.411 122 D HA 0.107 4.738 4.640 -0.015 0.000 0.251 122 D C 0.800 176.953 176.300 -0.246 0.000 1.201 122 D CA -0.338 53.483 54.000 -0.299 0.000 0.996 122 D CB 0.612 41.305 40.800 -0.179 0.000 1.101 122 D HN 0.239 nan 8.370 nan 0.000 0.504 123 F N -0.360 119.569 119.950 -0.035 0.000 2.171 123 F HA -0.010 4.508 4.527 -0.015 0.000 0.300 123 F C 2.234 178.046 175.800 0.020 0.000 1.090 123 F CA 0.964 58.958 58.000 -0.009 0.000 1.293 123 F CB -0.679 38.309 39.000 -0.022 0.000 1.013 123 F HN 0.268 nan 8.300 nan 0.000 0.486 124 K N 0.169 120.678 120.400 0.182 0.000 2.044 124 K HA -0.253 4.058 4.320 -0.015 0.000 0.210 124 K C 2.029 178.668 176.600 0.066 0.000 1.049 124 K CA 1.934 58.287 56.287 0.111 0.000 0.927 124 K CB -0.472 32.072 32.500 0.075 0.000 0.713 124 K HN 0.388 nan 8.250 nan 0.000 0.443 125 Q N -0.212 119.595 119.800 0.012 0.000 2.079 125 Q HA -0.092 4.239 4.340 -0.015 0.000 0.200 125 Q C 2.366 178.320 176.000 -0.077 0.000 0.974 125 Q CA 1.330 57.110 55.803 -0.037 0.000 0.840 125 Q CB -0.258 28.425 28.738 -0.092 0.000 0.898 125 Q HN 0.499 nan 8.270 nan 0.000 0.430 126 G N 0.923 109.688 108.800 -0.057 0.000 2.450 126 G HA2 -0.261 3.690 3.960 -0.015 0.000 0.220 126 G HA3 -0.261 3.690 3.960 -0.015 0.000 0.220 126 G C 1.420 176.343 174.900 0.039 0.000 1.130 126 G CA 0.851 45.903 45.100 -0.079 0.000 0.760 126 G HN 0.423 nan 8.290 nan 0.000 0.557 127 A N 0.473 123.362 122.820 0.116 0.000 2.168 127 A HA 0.501 4.812 4.320 -0.015 0.000 0.215 127 A C 2.458 180.124 177.584 0.136 0.000 1.152 127 A CA 1.605 53.732 52.037 0.150 0.000 0.716 127 A CB -0.235 18.849 19.000 0.140 0.000 0.794 127 A HN 0.686 nan 8.150 nan 0.000 0.465 128 A N -0.741 122.140 122.820 0.102 0.000 2.218 128 A HA 0.347 4.658 4.320 -0.015 0.000 0.209 128 A C 1.738 179.465 177.584 0.239 0.000 1.168 128 A CA 0.430 52.557 52.037 0.151 0.000 0.804 128 A CB -0.330 18.757 19.000 0.146 0.000 0.834 128 A HN 0.469 nan 8.150 nan 0.000 0.482 129 I N -1.007 119.650 120.570 0.146 0.000 2.429 129 I HA 0.013 4.173 4.170 -0.015 0.000 0.247 129 I C 2.654 179.038 176.117 0.445 0.000 1.099 129 I CA 0.823 62.225 61.300 0.171 0.000 1.422 129 I CB -0.609 37.136 38.000 -0.424 0.000 1.112 129 I HN 0.326 nan 8.210 nan 0.000 0.430 130 G N 1.821 110.879 108.800 0.430 0.000 2.604 130 G HA2 -0.216 3.735 3.960 -0.015 0.000 0.216 130 G HA3 -0.216 3.735 3.960 -0.015 0.000 0.216 130 G C 1.632 176.787 174.900 0.425 0.000 1.265 130 G CA 0.911 46.288 45.100 0.461 0.000 0.804 130 G HN 0.239 nan 8.290 nan 0.000 0.579 131 I N 1.686 122.438 120.570 0.303 0.000 2.202 131 I HA -0.072 4.089 4.170 -0.015 0.000 0.242 131 I C -0.183 176.096 176.117 0.270 0.000 1.091 131 I CA 0.873 62.334 61.300 0.269 0.000 1.368 131 I CB -0.776 37.331 38.000 0.178 0.000 1.058 131 I HN 0.183 nan 8.210 nan 0.000 0.410 132 P HA -0.179 nan 4.420 nan 0.000 0.215 132 P C 1.303 178.638 177.300 0.059 0.000 1.157 132 P CA 1.748 64.906 63.100 0.097 0.000 0.868 132 P CB -0.065 31.660 31.700 0.042 0.000 0.788 133 Y N -2.964 117.441 120.300 0.176 0.000 2.314 133 Y HA 0.002 4.543 4.550 -0.015 0.000 0.294 133 Y C 2.146 178.095 175.900 0.082 0.000 1.119 133 Y CA 0.777 58.939 58.100 0.104 0.000 1.179 133 Y CB -0.815 37.660 38.460 0.026 0.000 1.025 133 Y HN -0.165 nan 8.280 nan 0.000 0.541 134 F N -0.305 119.780 119.950 0.225 0.000 2.146 134 F HA -0.216 4.303 4.527 -0.015 0.000 0.298 134 F C 2.399 178.195 175.800 -0.006 0.000 1.096 134 F CA 1.751 59.828 58.000 0.128 0.000 1.275 134 F CB -1.085 38.064 39.000 0.250 0.000 1.008 134 F HN -0.107 nan 8.300 nan 0.000 0.480 135 T N -0.133 114.557 114.554 0.227 0.000 2.674 135 T HA -0.212 4.128 4.350 -0.015 0.000 0.265 135 T C 2.302 177.002 174.700 0.001 0.000 1.039 135 T CA 1.468 63.625 62.100 0.095 0.000 1.150 135 T CB -0.729 68.203 68.868 0.107 0.000 0.864 135 T HN 0.286 nan 8.240 nan 0.000 0.427 136 A N 0.188 123.006 122.820 -0.004 0.000 1.902 136 A HA -0.107 4.204 4.320 -0.015 0.000 0.217 136 A C 2.107 179.629 177.584 -0.104 0.000 1.181 136 A CA 1.558 53.559 52.037 -0.061 0.000 0.623 136 A CB -1.016 17.927 19.000 -0.097 0.000 0.818 136 A HN 0.601 nan 8.150 nan 0.000 0.443 137 Y N 0.062 120.229 120.300 -0.221 0.000 2.163 137 Y HA -0.188 4.354 4.550 -0.014 0.000 0.288 137 Y C 2.607 178.229 175.900 -0.463 0.000 1.136 137 Y CA 2.171 60.065 58.100 -0.344 0.000 1.147 137 Y CB -0.253 37.977 38.460 -0.382 0.000 0.987 137 Y HN 0.312 nan 8.280 nan 0.000 0.509 138 R N 0.174 120.403 120.500 -0.451 0.000 2.083 138 R HA -0.210 4.121 4.340 -0.015 0.000 0.237 138 R C 2.356 178.570 176.300 -0.143 0.000 1.137 138 R CA 1.493 57.349 56.100 -0.405 0.000 0.951 138 R CB -0.637 29.480 30.300 -0.305 0.000 0.851 138 R HN 0.424 nan 8.270 nan 0.000 0.434 139 A N 0.878 123.625 122.820 -0.120 0.000 1.908 139 A HA -0.161 4.150 4.320 -0.015 0.000 0.218 139 A C 2.188 179.694 177.584 -0.129 0.000 1.181 139 A CA 1.438 53.430 52.037 -0.075 0.000 0.627 139 A CB -0.511 18.457 19.000 -0.054 0.000 0.818 139 A HN 0.358 nan 8.150 nan 0.000 0.445 140 L N -1.463 119.625 121.223 -0.225 0.000 2.049 140 L HA -0.079 4.252 4.340 -0.015 0.000 0.203 140 L C 2.393 179.074 176.870 -0.315 0.000 1.074 140 L CA 0.852 55.528 54.840 -0.273 0.000 0.749 140 L CB -0.380 41.465 42.059 -0.355 0.000 0.907 140 L HN 0.273 nan 8.230 nan 0.000 0.439 141 I N -1.084 119.199 120.570 -0.477 0.000 2.277 141 I HA -0.215 3.946 4.170 -0.015 0.000 0.243 141 I C 2.470 178.515 176.117 -0.119 0.000 1.094 141 I CA 1.477 62.537 61.300 -0.401 0.000 1.393 141 I CB -0.497 37.070 38.000 -0.723 0.000 1.078 141 I HN 0.210 nan 8.210 nan 0.000 0.417 142 H N -0.301 118.682 119.070 -0.145 0.000 2.320 142 H HA 0.053 4.601 4.556 -0.014 0.000 0.309 142 H C 2.301 177.611 175.328 -0.030 0.000 1.057 142 H CA 1.912 57.950 56.048 -0.016 0.000 1.374 142 H CB 0.018 29.820 29.762 0.067 0.000 1.421 142 H HN 0.084 nan 8.280 nan 0.000 0.532 143 S N -0.088 115.556 115.700 -0.093 0.000 2.357 143 S HA 0.006 4.467 4.470 -0.015 0.000 0.221 143 S C 2.162 176.685 174.600 -0.129 0.000 1.031 143 S CA 0.893 59.016 58.200 -0.130 0.000 0.982 143 S CB -0.305 62.891 63.200 -0.008 0.000 0.853 143 S HN 0.616 nan 8.310 nan 0.000 0.458 144 A N -0.385 122.371 122.820 -0.108 0.000 2.147 144 A HA 0.256 4.567 4.320 -0.015 0.000 0.211 144 A C 1.303 178.832 177.584 -0.092 0.000 1.160 144 A CA 0.256 52.238 52.037 -0.091 0.000 0.781 144 A CB -0.889 18.060 19.000 -0.085 0.000 0.842 144 A HN 0.655 nan 8.150 nan 0.000 0.475 145 C N 0.776 120.011 119.300 -0.108 0.000 3.899 145 C HA -0.110 4.341 4.460 -0.015 0.000 0.297 145 C C 0.838 175.789 174.990 -0.065 0.000 1.371 145 C CA -0.201 58.767 59.018 -0.083 0.000 2.088 145 C CB -3.386 24.314 27.740 -0.068 0.000 1.346 145 C HN 1.145 nan 8.230 nan 0.000 0.658 146 V N 0.074 119.934 119.914 -0.090 0.000 2.872 146 V HA 0.419 4.530 4.120 -0.015 0.000 0.307 146 V C 0.365 176.449 176.094 -0.017 0.000 1.072 146 V CA 0.147 62.409 62.300 -0.063 0.000 1.148 146 V CB 0.743 32.511 31.823 -0.093 0.000 0.954 146 V HN 0.622 nan 8.190 nan 0.000 0.490 147 K N 2.585 122.984 120.400 -0.000 0.000 2.318 147 K HA 0.763 5.073 4.320 -0.015 0.000 0.249 147 K C -0.080 176.534 176.600 0.024 0.000 0.942 147 K CA -0.423 55.877 56.287 0.021 0.000 0.808 147 K CB 2.102 34.608 32.500 0.010 0.000 1.189 147 K HN 1.100 nan 8.250 nan 0.000 0.428 148 A N 0.796 123.635 122.820 0.032 0.000 2.561 148 A HA 0.354 4.665 4.320 -0.015 0.000 0.234 148 A C 1.224 178.811 177.584 0.004 0.000 1.055 148 A CA 1.289 53.337 52.037 0.018 0.000 0.756 148 A CB -0.818 18.182 19.000 0.000 0.000 0.986 148 A HN 0.978 nan 8.150 nan 0.000 0.505 149 G N 1.218 110.018 108.800 0.000 0.000 2.199 149 G HA2 -0.223 3.727 3.960 -0.015 0.000 0.254 149 G HA3 -0.223 3.727 3.960 -0.015 0.000 0.254 149 G C 0.149 175.041 174.900 -0.013 0.000 0.982 149 G CA 0.596 45.689 45.100 -0.011 0.000 0.632 149 G HN 0.912 nan 8.290 nan 0.000 0.529 150 E N 0.903 121.100 120.200 -0.005 0.000 2.371 150 E HA 0.475 4.816 4.350 -0.015 0.000 0.257 150 E C 0.702 177.300 176.600 -0.002 0.000 1.134 150 E CA 0.323 56.719 56.400 -0.006 0.000 0.919 150 E CB 0.770 30.466 29.700 -0.007 0.000 1.025 150 E HN 0.523 nan 8.360 nan 0.000 0.438 151 S N 0.330 116.030 115.700 -0.000 0.000 2.541 151 S HA 0.509 4.970 4.470 -0.015 0.000 0.283 151 S C -0.508 174.104 174.600 0.020 0.000 1.196 151 S CA -0.873 57.336 58.200 0.015 0.000 1.062 151 S CB 1.631 64.840 63.200 0.016 0.000 1.009 151 S HN 0.274 nan 8.310 nan 0.000 0.502 152 V N 3.451 123.388 119.914 0.039 0.000 2.760 152 V HA 0.685 4.796 4.120 -0.015 0.000 0.309 152 V C -1.518 174.605 176.094 0.047 0.000 1.077 152 V CA -1.038 61.279 62.300 0.029 0.000 0.910 152 V CB 1.890 33.720 31.823 0.013 0.000 1.008 152 V HN 1.005 nan 8.190 nan 0.000 0.424 153 L N 7.408 128.648 121.223 0.028 0.000 2.280 153 L HA 0.675 5.006 4.340 -0.015 0.000 0.287 153 L C -0.732 176.160 176.870 0.037 0.000 1.023 153 L CA 0.063 54.916 54.840 0.022 0.000 0.819 153 L CB 1.683 43.716 42.059 -0.043 0.000 1.212 153 L HN 0.474 nan 8.230 nan 0.000 0.420 154 V N 5.498 125.446 119.914 0.057 0.000 2.353 154 V HA 0.207 4.318 4.120 -0.015 0.000 0.264 154 V C 0.001 176.178 176.094 0.138 0.000 1.049 154 V CA -0.324 62.022 62.300 0.076 0.000 0.896 154 V CB 0.303 32.157 31.823 0.051 0.000 1.025 154 V HN 0.736 nan 8.190 nan 0.000 0.475 155 H N 4.243 123.353 119.070 0.066 0.000 2.818 155 H HA 0.504 5.051 4.556 -0.015 0.000 0.269 155 H C 0.895 176.256 175.328 0.055 0.000 1.277 155 H CA 0.332 56.433 56.048 0.088 0.000 1.290 155 H CB 0.295 30.099 29.762 0.070 0.000 1.479 155 H HN 0.988 nan 8.280 nan 0.000 0.507 156 G N 3.017 111.984 108.800 0.279 0.000 2.919 156 G HA2 -0.175 3.776 3.960 -0.015 0.000 0.225 156 G HA3 -0.175 3.776 3.960 -0.015 0.000 0.225 156 G C 0.545 175.521 174.900 0.127 0.000 1.117 156 G CA -0.007 45.194 45.100 0.168 0.000 1.033 156 G HN 0.720 nan 8.290 nan 0.000 0.532 157 A N -0.078 122.822 122.820 0.134 0.000 2.195 157 A HA 0.488 4.798 4.320 -0.015 0.000 0.210 157 A C 2.346 179.954 177.584 0.040 0.000 1.165 157 A CA 1.822 53.901 52.037 0.069 0.000 0.806 157 A CB -0.149 18.889 19.000 0.063 0.000 0.847 157 A HN 1.682 nan 8.150 nan 0.000 0.482 158 S N -0.799 114.933 115.700 0.054 0.000 2.528 158 S HA 0.323 4.784 4.470 -0.015 0.000 0.219 158 S C 1.159 175.775 174.600 0.027 0.000 0.985 158 S CA 0.290 58.507 58.200 0.029 0.000 0.914 158 S CB -0.188 63.025 63.200 0.022 0.000 0.776 158 S HN 0.552 nan 8.310 nan 0.000 0.526 159 G N 0.662 109.479 108.800 0.029 0.000 2.606 159 G HA2 0.523 4.474 3.960 -0.015 0.000 0.262 159 G HA3 0.523 4.474 3.960 -0.015 0.000 0.262 159 G C 0.944 175.843 174.900 -0.002 0.000 1.394 159 G CA -0.322 44.788 45.100 0.018 0.000 1.044 159 G HN 0.260 nan 8.290 nan 0.000 0.553 160 G N -1.191 107.607 108.800 -0.004 0.000 2.433 160 G HA2 -0.123 3.828 3.960 -0.015 0.000 0.216 160 G HA3 -0.123 3.828 3.960 -0.015 0.000 0.216 160 G C 1.646 176.491 174.900 -0.092 0.000 1.186 160 G CA 1.509 46.598 45.100 -0.018 0.000 0.779 160 G HN 0.431 nan 8.290 nan 0.000 0.543 161 V N 1.583 121.457 119.914 -0.068 0.000 2.358 161 V HA -0.021 4.090 4.120 -0.015 0.000 0.246 161 V C 3.140 179.165 176.094 -0.115 0.000 1.047 161 V CA 1.853 64.093 62.300 -0.099 0.000 1.035 161 V CB -1.060 30.741 31.823 -0.036 0.000 0.658 161 V HN 0.436 nan 8.190 nan 0.000 0.452 162 G N 0.055 108.820 108.800 -0.059 0.000 2.446 162 G HA2 -0.217 3.733 3.960 -0.015 0.000 0.217 162 G HA3 -0.217 3.733 3.960 -0.015 0.000 0.217 162 G C 1.594 176.462 174.900 -0.054 0.000 1.168 162 G CA 1.012 46.093 45.100 -0.032 0.000 0.771 162 G HN 0.457 nan 8.290 nan 0.000 0.551 163 L N 0.625 121.808 121.223 -0.067 0.000 2.093 163 L HA -0.035 4.296 4.340 -0.015 0.000 0.208 163 L C 3.436 180.238 176.870 -0.114 0.000 1.085 163 L CA 0.895 55.703 54.840 -0.053 0.000 0.755 163 L CB -0.449 41.603 42.059 -0.011 0.000 0.904 163 L HN 0.316 nan 8.230 nan 0.000 0.435 164 A N 0.282 122.888 122.820 -0.357 0.000 1.883 164 A HA -0.228 4.083 4.320 -0.015 0.000 0.217 164 A C 2.550 180.006 177.584 -0.213 0.000 1.186 164 A CA 1.938 53.553 52.037 -0.702 0.000 0.624 164 A CB -0.772 17.447 19.000 -1.302 0.000 0.822 164 A HN 0.406 nan 8.150 nan 0.000 0.444 165 A N -1.072 121.655 122.820 -0.155 0.000 1.902 165 A HA -0.183 4.127 4.320 -0.015 0.000 0.217 165 A C 2.322 179.879 177.584 -0.044 0.000 1.181 165 A CA 1.739 53.727 52.037 -0.082 0.000 0.623 165 A CB -1.305 17.655 19.000 -0.065 0.000 0.818 165 A HN 0.618 nan 8.150 nan 0.000 0.443 166 C N -0.938 118.347 119.300 -0.025 0.000 2.429 166 C HA -0.133 4.318 4.460 -0.015 0.000 0.277 166 C C 2.937 177.934 174.990 0.011 0.000 1.262 166 C CA 1.252 60.267 59.018 -0.005 0.000 1.733 166 C CB -1.396 26.343 27.740 -0.001 0.000 2.010 166 C HN 0.684 nan 8.230 nan 0.000 0.483 167 Q N 0.221 120.066 119.800 0.076 0.000 2.079 167 Q HA -0.079 4.251 4.340 -0.015 0.000 0.200 167 Q C 2.098 178.119 176.000 0.035 0.000 0.974 167 Q CA 1.345 57.252 55.803 0.174 0.000 0.840 167 Q CB -0.174 28.818 28.738 0.423 0.000 0.898 167 Q HN 0.679 nan 8.270 nan 0.000 0.430 168 I N 0.850 121.446 120.570 0.043 0.000 2.142 168 I HA -0.283 3.878 4.170 -0.015 0.000 0.240 168 I C 2.503 178.498 176.117 -0.204 0.000 1.078 168 I CA 1.034 62.229 61.300 -0.176 0.000 1.343 168 I CB -0.498 37.486 38.000 -0.027 0.000 1.046 168 I HN 0.149 nan 8.210 nan 0.000 0.405 169 A N 0.731 123.479 122.820 -0.121 0.000 1.917 169 A HA -0.307 4.004 4.320 -0.015 0.000 0.219 169 A C 2.340 179.901 177.584 -0.039 0.000 1.182 169 A CA 2.281 54.277 52.037 -0.068 0.000 0.633 169 A CB -0.640 18.338 19.000 -0.036 0.000 0.819 169 A HN 0.299 nan 8.150 nan 0.000 0.448 170 R N -0.026 120.432 120.500 -0.070 0.000 2.083 170 R HA -0.057 4.274 4.340 -0.015 0.000 0.237 170 R C 2.206 178.413 176.300 -0.155 0.000 1.137 170 R CA 2.006 58.061 56.100 -0.076 0.000 0.951 170 R CB -0.903 29.351 30.300 -0.078 0.000 0.851 170 R HN 0.421 nan 8.270 nan 0.000 0.434 171 A N -1.117 121.489 122.820 -0.357 0.000 1.972 171 A HA -0.134 4.176 4.320 -0.015 0.000 0.219 171 A C 1.358 178.720 177.584 -0.371 0.000 1.169 171 A CA 1.251 52.920 52.037 -0.613 0.000 0.635 171 A CB -0.559 17.397 19.000 -1.740 0.000 0.810 171 A HN 0.476 nan 8.150 nan 0.000 0.446 172 Y N -0.543 119.561 120.300 -0.326 0.000 2.470 172 Y HA 0.365 4.905 4.550 -0.017 0.000 0.284 172 Y C 1.678 177.508 175.900 -0.115 0.000 1.188 172 Y CA -0.145 57.843 58.100 -0.188 0.000 1.269 172 Y CB -0.228 38.127 38.460 -0.174 0.000 1.094 172 Y HN 0.429 nan 8.280 nan 0.000 0.518 173 G N 0.472 109.261 108.800 -0.019 0.000 2.160 173 G HA2 -0.253 3.698 3.960 -0.015 0.000 0.244 173 G HA3 -0.253 3.698 3.960 -0.015 0.000 0.244 173 G C -0.019 174.899 174.900 0.031 0.000 1.022 173 G CA -0.007 45.093 45.100 -0.000 0.000 0.741 173 G HN 0.244 nan 8.290 nan 0.000 0.508 174 L N -0.635 120.619 121.223 0.052 0.000 2.421 174 L HA 0.561 4.892 4.340 -0.015 0.000 0.263 174 L C 0.805 177.734 176.870 0.098 0.000 1.122 174 L CA -1.030 53.842 54.840 0.053 0.000 0.804 174 L CB 1.040 43.123 42.059 0.039 0.000 1.150 174 L HN 0.105 nan 8.230 nan 0.000 0.457 175 K N 2.601 123.015 120.400 0.024 0.000 2.276 175 K HA 0.480 4.790 4.320 -0.015 0.000 0.285 175 K C -1.041 175.640 176.600 0.135 0.000 1.062 175 K CA 0.229 56.486 56.287 -0.048 0.000 0.918 175 K CB 0.218 32.648 32.500 -0.117 0.000 1.055 175 K HN 0.429 nan 8.250 nan 0.000 0.477 176 I N 5.528 126.326 120.570 0.380 0.000 2.436 176 I HA 0.326 4.486 4.170 -0.015 0.000 0.289 176 I C -1.009 175.250 176.117 0.236 0.000 1.010 176 I CA -1.101 60.360 61.300 0.268 0.000 1.098 176 I CB 1.426 39.539 38.000 0.188 0.000 1.266 176 I HN 0.361 nan 8.210 nan 0.000 0.434 177 L N 5.320 126.646 121.223 0.172 0.000 2.346 177 L HA 0.873 5.204 4.340 -0.015 0.000 0.274 177 L C 0.347 177.300 176.870 0.139 0.000 1.007 177 L CA -0.091 54.861 54.840 0.186 0.000 0.818 177 L CB 1.894 44.091 42.059 0.231 0.000 1.284 177 L HN 0.675 nan 8.230 nan 0.000 0.424 178 G N -0.258 108.626 108.800 0.142 0.000 2.574 178 G HA2 0.723 4.674 3.960 -0.015 0.000 0.299 178 G HA3 0.723 4.674 3.960 -0.015 0.000 0.299 178 G C -1.135 173.862 174.900 0.162 0.000 1.298 178 G CA -0.400 44.768 45.100 0.113 0.000 0.952 178 G HN 0.564 nan 8.290 nan 0.000 0.477 179 T N -2.305 112.342 114.554 0.155 0.000 2.908 179 T HA 0.868 5.209 4.350 -0.015 0.000 0.290 179 T C -0.277 174.435 174.700 0.020 0.000 1.034 179 T CA -0.183 62.001 62.100 0.139 0.000 1.010 179 T CB 2.021 71.070 68.868 0.302 0.000 1.068 179 T HN 1.847 nan 8.240 nan 0.000 0.481 180 A N 0.538 123.174 122.820 -0.306 0.000 2.609 180 A HA 0.850 5.160 4.320 -0.015 0.000 0.291 180 A C 0.708 177.782 177.584 -0.851 0.000 1.096 180 A CA -0.487 51.289 52.037 -0.437 0.000 0.684 180 A CB 0.991 19.885 19.000 -0.176 0.000 1.282 180 A HN 1.310 nan 8.150 nan 0.000 0.412 181 G N -0.601 107.843 108.800 -0.593 0.000 2.986 181 G HA2 0.420 4.371 3.960 -0.015 0.000 0.213 181 G HA3 0.420 4.371 3.960 -0.015 0.000 0.213 181 G C 0.509 175.307 174.900 -0.170 0.000 1.156 181 G CA 1.162 46.032 45.100 -0.382 0.000 0.763 181 G HN 1.456 nan 8.290 nan 0.000 0.547 182 T N -3.882 110.586 114.554 -0.142 0.000 2.883 182 T HA 0.464 4.805 4.350 -0.015 0.000 0.296 182 T C 0.520 175.169 174.700 -0.086 0.000 1.117 182 T CA -0.594 61.457 62.100 -0.082 0.000 1.006 182 T CB 2.423 71.266 68.868 -0.043 0.000 1.191 182 T HN -0.175 nan 8.240 nan 0.000 0.508 183 E N 0.700 120.862 120.200 -0.063 0.000 2.058 183 E HA -0.158 4.183 4.350 -0.015 0.000 0.194 183 E C 1.787 178.354 176.600 -0.055 0.000 0.997 183 E CA 1.661 58.026 56.400 -0.059 0.000 0.801 183 E CB -0.227 29.447 29.700 -0.044 0.000 0.746 183 E HN 0.869 nan 8.360 nan 0.000 0.450 184 E N 0.336 120.510 120.200 -0.042 0.000 2.077 184 E HA -0.105 4.236 4.350 -0.015 0.000 0.193 184 E C 2.084 178.662 176.600 -0.038 0.000 0.989 184 E CA 1.489 57.868 56.400 -0.034 0.000 0.800 184 E CB -0.721 28.966 29.700 -0.023 0.000 0.746 184 E HN 0.251 nan 8.360 nan 0.000 0.452 185 G N 0.145 108.919 108.800 -0.043 0.000 2.440 185 G HA2 -0.333 3.618 3.960 -0.015 0.000 0.218 185 G HA3 -0.333 3.618 3.960 -0.015 0.000 0.218 185 G C 1.535 176.398 174.900 -0.061 0.000 1.154 185 G CA 0.916 45.990 45.100 -0.045 0.000 0.767 185 G HN 0.325 nan 8.290 nan 0.000 0.552 186 Q N -0.179 119.571 119.800 -0.084 0.000 2.061 186 Q HA -0.102 4.229 4.340 -0.015 0.000 0.204 186 Q C 2.527 178.478 176.000 -0.082 0.000 0.984 186 Q CA 1.466 57.211 55.803 -0.098 0.000 0.846 186 Q CB -0.181 28.486 28.738 -0.119 0.000 0.902 186 Q HN 0.498 nan 8.270 nan 0.000 0.421 187 K N 0.440 120.800 120.400 -0.067 0.000 2.032 187 K HA -0.181 4.130 4.320 -0.015 0.000 0.209 187 K C 1.959 178.533 176.600 -0.044 0.000 1.048 187 K CA 1.129 57.383 56.287 -0.055 0.000 0.927 187 K CB 0.031 32.505 32.500 -0.044 0.000 0.712 187 K HN 0.110 nan 8.250 nan 0.000 0.441 188 I N 1.153 121.702 120.570 -0.035 0.000 2.226 188 I HA -0.213 3.948 4.170 -0.015 0.000 0.245 188 I C 2.374 178.478 176.117 -0.022 0.000 1.100 188 I CA 0.955 62.242 61.300 -0.021 0.000 1.374 188 I CB -1.029 36.965 38.000 -0.011 0.000 1.057 188 I HN 0.016 nan 8.210 nan 0.000 0.413 189 V N 0.859 120.754 119.914 -0.032 0.000 2.343 189 V HA -0.234 3.877 4.120 -0.015 0.000 0.247 189 V C 2.589 178.655 176.094 -0.046 0.000 1.051 189 V CA 1.349 63.630 62.300 -0.031 0.000 1.036 189 V CB -0.465 31.339 31.823 -0.032 0.000 0.654 189 V HN 0.324 nan 8.190 nan 0.000 0.451 190 L N -0.541 120.644 121.223 -0.064 0.000 2.131 190 L HA -0.222 4.108 4.340 -0.015 0.000 0.210 190 L C 2.548 179.381 176.870 -0.063 0.000 1.092 190 L CA 1.467 56.261 54.840 -0.077 0.000 0.759 190 L CB -0.511 41.496 42.059 -0.085 0.000 0.903 190 L HN 0.397 nan 8.230 nan 0.000 0.435 191 Q N -0.492 119.283 119.800 -0.042 0.000 2.436 191 Q HA -0.047 4.284 4.340 -0.015 0.000 0.209 191 Q C 0.796 176.789 176.000 -0.012 0.000 0.965 191 Q CA 0.583 56.370 55.803 -0.026 0.000 0.910 191 Q CB 0.125 28.854 28.738 -0.015 0.000 0.980 191 Q HN 0.484 nan 8.270 nan 0.000 0.491 192 N N -1.195 117.498 118.700 -0.013 0.000 2.282 192 N HA 0.138 4.869 4.740 -0.015 0.000 0.240 192 N C 0.328 175.837 175.510 -0.002 0.000 1.182 192 N CA 0.669 53.728 53.050 0.015 0.000 0.874 192 N CB 1.818 40.327 38.487 0.036 0.000 1.126 192 N HN 0.322 nan 8.380 nan 0.000 0.516 193 G N 0.197 108.964 108.800 -0.055 0.000 2.545 193 G HA2 -0.169 3.782 3.960 -0.015 0.000 0.195 193 G HA3 -0.169 3.782 3.960 -0.015 0.000 0.195 193 G C 0.193 174.982 174.900 -0.185 0.000 1.009 193 G CA -0.061 44.977 45.100 -0.102 0.000 0.703 193 G HN 0.456 nan 8.290 nan 0.000 0.479 194 A N 0.146 122.892 122.820 -0.123 0.000 2.440 194 A HA 0.620 4.931 4.320 -0.015 0.000 0.251 194 A C 0.842 178.320 177.584 -0.177 0.000 1.089 194 A CA 0.927 52.904 52.037 -0.099 0.000 0.779 194 A CB 0.118 19.094 19.000 -0.040 0.000 1.022 194 A HN 0.523 nan 8.150 nan 0.000 0.492 195 H N 0.206 119.272 119.070 -0.006 0.000 2.470 195 H HA 0.192 4.740 4.556 -0.014 0.000 0.289 195 H C 0.223 175.507 175.328 -0.075 0.000 1.033 195 H CA 1.651 57.696 56.048 -0.004 0.000 1.331 195 H CB 0.394 30.192 29.762 0.060 0.000 1.414 195 H HN 0.712 nan 8.280 nan 0.000 0.545 196 E N -0.205 119.975 120.200 -0.034 0.000 2.343 196 E HA 0.461 4.802 4.350 -0.015 0.000 0.278 196 E C -1.679 174.712 176.600 -0.349 0.000 0.910 196 E CA -0.677 55.539 56.400 -0.306 0.000 0.757 196 E CB 2.020 31.360 29.700 -0.601 0.000 1.218 196 E HN -0.127 nan 8.360 nan 0.000 0.435 197 V N 3.683 123.254 119.914 -0.572 0.000 2.914 197 V HA 0.670 4.781 4.120 -0.015 0.000 0.314 197 V C -0.948 174.652 176.094 -0.823 0.000 1.084 197 V CA -0.667 61.364 62.300 -0.448 0.000 0.963 197 V CB 1.412 33.099 31.823 -0.227 0.000 1.025 197 V HN 0.602 nan 8.190 nan 0.000 0.432 198 F N 1.167 121.064 119.950 -0.087 0.000 2.603 198 F HA 0.505 5.022 4.527 -0.016 0.000 0.317 198 F C 0.123 175.825 175.800 -0.164 0.000 1.066 198 F CA -0.821 57.145 58.000 -0.056 0.000 0.941 198 F CB 1.703 40.749 39.000 0.077 0.000 1.291 198 F HN 0.382 nan 8.300 nan 0.000 0.472 199 N N 1.262 119.953 118.700 -0.016 0.000 2.462 199 N HA 0.064 4.795 4.740 -0.015 0.000 0.242 199 N C 0.684 175.913 175.510 -0.469 0.000 1.010 199 N CA -0.235 52.676 53.050 -0.232 0.000 0.939 199 N CB 0.293 38.704 38.487 -0.127 0.000 1.127 199 N HN 0.784 nan 8.380 nan 0.000 0.509 200 H N 2.173 120.897 119.070 -0.576 0.000 2.563 200 H HA 0.127 4.673 4.556 -0.016 0.000 0.272 200 H C 0.335 175.392 175.328 -0.451 0.000 1.005 200 H CA 0.212 55.630 56.048 -1.050 0.000 1.171 200 H CB 0.471 29.885 29.762 -0.580 0.000 1.351 200 H HN 0.424 nan 8.280 nan 0.000 0.602 201 R N 0.821 121.256 120.500 -0.108 0.000 2.300 201 R HA 0.111 4.442 4.340 -0.015 0.000 0.199 201 R C 0.021 176.358 176.300 0.062 0.000 0.920 201 R CA -0.060 56.059 56.100 0.031 0.000 1.046 201 R CB 0.493 30.808 30.300 0.025 0.000 0.984 201 R HN 0.448 nan 8.270 nan 0.000 0.493 202 E N 0.655 120.897 120.200 0.071 0.000 2.313 202 E HA 0.029 4.370 4.350 -0.015 0.000 0.276 202 E C 0.964 177.713 176.600 0.248 0.000 1.031 202 E CA -0.389 56.101 56.400 0.150 0.000 0.857 202 E CB 1.754 31.549 29.700 0.158 0.000 1.040 202 E HN -0.142 nan 8.360 nan 0.000 0.408 203 V N 3.388 123.400 119.914 0.162 0.000 2.392 203 V HA -0.308 3.803 4.120 -0.015 0.000 0.249 203 V C 1.311 177.486 176.094 0.134 0.000 1.059 203 V CA 2.255 64.639 62.300 0.139 0.000 1.051 203 V CB -0.723 31.151 31.823 0.085 0.000 0.658 203 V HN 0.745 nan 8.190 nan 0.000 0.455 204 N N -0.797 117.982 118.700 0.132 0.000 2.328 204 N HA 0.035 4.766 4.740 -0.015 0.000 0.247 204 N C 1.456 177.012 175.510 0.078 0.000 1.165 204 N CA 0.153 53.245 53.050 0.071 0.000 0.873 204 N CB -0.056 38.462 38.487 0.053 0.000 1.125 204 N HN 0.684 nan 8.380 nan 0.000 0.513 205 Y N 0.051 120.388 120.300 0.061 0.000 2.274 205 Y HA -0.005 4.536 4.550 -0.015 0.000 0.290 205 Y C 1.883 177.759 175.900 -0.040 0.000 1.145 205 Y CA 0.522 58.663 58.100 0.068 0.000 1.203 205 Y CB -0.123 38.411 38.460 0.123 0.000 0.984 205 Y HN -0.053 nan 8.280 nan 0.000 0.533 206 I N 1.471 121.572 120.570 -0.782 0.000 2.286 206 I HA -0.242 3.919 4.170 -0.015 0.000 0.248 206 I C 1.684 177.616 176.117 -0.309 0.000 1.115 206 I CA 1.481 62.404 61.300 -0.629 0.000 1.392 206 I CB -1.093 36.583 38.000 -0.540 0.000 1.065 206 I HN 0.333 nan 8.210 nan 0.000 0.418 207 D N 1.247 121.536 120.400 -0.184 0.000 2.123 207 D HA -0.175 4.456 4.640 -0.015 0.000 0.196 207 D C 2.177 178.447 176.300 -0.049 0.000 0.992 207 D CA 1.202 55.149 54.000 -0.087 0.000 0.833 207 D CB -0.095 40.684 40.800 -0.036 0.000 0.954 207 D HN 0.379 nan 8.370 nan 0.000 0.455 208 K N 0.246 120.638 120.400 -0.014 0.000 2.097 208 K HA -0.023 4.288 4.320 -0.015 0.000 0.205 208 K C 2.339 178.933 176.600 -0.009 0.000 1.050 208 K CA 0.531 56.877 56.287 0.097 0.000 0.938 208 K CB 0.046 32.713 32.500 0.277 0.000 0.718 208 K HN 0.184 nan 8.250 nan 0.000 0.442 209 I N 1.527 121.851 120.570 -0.410 0.000 2.179 209 I HA -0.308 3.853 4.170 -0.015 0.000 0.242 209 I C 2.184 178.201 176.117 -0.166 0.000 1.088 209 I CA 1.458 62.390 61.300 -0.613 0.000 1.357 209 I CB -0.285 37.259 38.000 -0.760 0.000 1.051 209 I HN 0.144 nan 8.210 nan 0.000 0.409 210 K N 0.810 121.127 120.400 -0.138 0.000 2.063 210 K HA -0.236 4.074 4.320 -0.015 0.000 0.208 210 K C 2.205 178.799 176.600 -0.010 0.000 1.048 210 K CA 1.361 57.608 56.287 -0.067 0.000 0.928 210 K CB -0.212 32.244 32.500 -0.073 0.000 0.713 210 K HN 0.218 nan 8.250 nan 0.000 0.442 211 K N 0.430 120.844 120.400 0.023 0.000 2.063 211 K HA -0.224 4.087 4.320 -0.015 0.000 0.208 211 K C 2.139 178.800 176.600 0.102 0.000 1.048 211 K CA 1.502 57.826 56.287 0.060 0.000 0.928 211 K CB -0.197 32.355 32.500 0.087 0.000 0.713 211 K HN 0.163 nan 8.250 nan 0.000 0.442 212 Y N 0.922 121.249 120.300 0.046 0.000 2.181 212 Y HA -0.222 4.320 4.550 -0.013 0.000 0.288 212 Y C 1.939 177.864 175.900 0.041 0.000 1.146 212 Y CA 1.773 59.928 58.100 0.092 0.000 1.164 212 Y CB 0.131 38.735 38.460 0.241 0.000 0.982 212 Y HN 0.015 nan 8.280 nan 0.000 0.515 213 V N -2.214 117.697 119.914 -0.005 0.000 2.878 213 V HA 0.381 4.492 4.120 -0.015 0.000 0.250 213 V C 1.287 177.319 176.094 -0.103 0.000 1.075 213 V CA 0.599 62.843 62.300 -0.095 0.000 1.096 213 V CB -0.953 30.867 31.823 -0.005 0.000 0.724 213 V HN 0.667 nan 8.190 nan 0.000 0.467 214 G N 0.786 109.545 108.800 -0.068 0.000 2.645 214 G HA2 -0.265 3.686 3.960 -0.015 0.000 0.239 214 G HA3 -0.265 3.686 3.960 -0.015 0.000 0.239 214 G C 0.390 175.264 174.900 -0.043 0.000 1.331 214 G CA 0.413 45.479 45.100 -0.055 0.000 0.890 214 G HN 0.341 nan 8.290 nan 0.000 0.572 215 E N 0.585 120.763 120.200 -0.038 0.000 2.208 215 E HA -0.084 4.257 4.350 -0.015 0.000 0.193 215 E C 2.531 179.117 176.600 -0.023 0.000 0.988 215 E CA 1.729 58.112 56.400 -0.028 0.000 0.828 215 E CB -0.222 29.464 29.700 -0.023 0.000 0.763 215 E HN 0.668 nan 8.360 nan 0.000 0.478 216 K N 0.018 120.399 120.400 -0.030 0.000 2.209 216 K HA -0.036 4.275 4.320 -0.015 0.000 0.204 216 K C 1.205 177.796 176.600 -0.015 0.000 1.048 216 K CA 1.038 57.312 56.287 -0.022 0.000 0.940 216 K CB -0.472 32.009 32.500 -0.032 0.000 0.729 216 K HN 0.085 nan 8.250 nan 0.000 0.451 217 G N 0.550 109.336 108.800 -0.024 0.000 2.693 217 G HA2 -0.237 3.714 3.960 -0.015 0.000 0.226 217 G HA3 -0.237 3.714 3.960 -0.015 0.000 0.226 217 G C -0.665 174.225 174.900 -0.016 0.000 1.354 217 G CA -0.168 44.919 45.100 -0.021 0.000 0.873 217 G HN 0.278 nan 8.290 nan 0.000 0.562 218 I N 1.038 121.599 120.570 -0.014 0.000 2.433 218 I HA 0.302 4.463 4.170 -0.015 0.000 0.292 218 I C 0.598 176.710 176.117 -0.008 0.000 1.001 218 I CA -0.900 60.396 61.300 -0.007 0.000 1.119 218 I CB 1.824 39.817 38.000 -0.010 0.000 1.289 218 I HN 0.530 nan 8.210 nan 0.000 0.438 219 D N 5.024 125.421 120.400 -0.005 0.000 2.117 219 D HA 0.048 4.679 4.640 -0.015 0.000 0.198 219 D C 0.345 176.637 176.300 -0.014 0.000 0.982 219 D CA 1.834 55.829 54.000 -0.008 0.000 0.828 219 D CB 0.330 41.125 40.800 -0.007 0.000 0.967 219 D HN 0.283 nan 8.370 nan 0.000 0.464 220 I N 0.426 120.989 120.570 -0.011 0.000 2.582 220 I HA 0.291 4.452 4.170 -0.015 0.000 0.292 220 I C -0.574 175.541 176.117 -0.004 0.000 1.066 220 I CA -0.482 60.809 61.300 -0.015 0.000 1.053 220 I CB 2.919 40.904 38.000 -0.025 0.000 1.241 220 I HN -0.267 nan 8.210 nan 0.000 0.421 221 I N 6.004 126.575 120.570 0.002 0.000 2.418 221 I HA 0.399 4.560 4.170 -0.015 0.000 0.287 221 I C -0.793 175.340 176.117 0.027 0.000 1.008 221 I CA -0.696 60.618 61.300 0.023 0.000 1.104 221 I CB 1.641 39.665 38.000 0.041 0.000 1.264 221 I HN 0.277 nan 8.210 nan 0.000 0.438 222 I N 5.398 125.989 120.570 0.036 0.000 2.291 222 I HA 0.229 4.389 4.170 -0.015 0.000 0.290 222 I C 0.136 176.292 176.117 0.065 0.000 1.050 222 I CA -0.393 60.925 61.300 0.030 0.000 1.245 222 I CB 0.757 38.761 38.000 0.006 0.000 1.405 222 I HN 0.559 nan 8.210 nan 0.000 0.478 223 E N 6.592 126.824 120.200 0.053 0.000 2.081 223 E HA 0.298 4.638 4.350 -0.015 0.000 0.281 223 E C 0.487 177.096 176.600 0.014 0.000 0.986 223 E CA -0.348 56.083 56.400 0.052 0.000 0.796 223 E CB 0.952 30.670 29.700 0.031 0.000 1.085 223 E HN 0.323 nan 8.360 nan 0.000 0.398 224 M N 3.699 123.300 119.600 0.002 0.000 2.506 224 M HA 0.143 4.614 4.480 -0.015 0.000 0.260 224 M C 0.151 176.421 176.300 -0.051 0.000 1.104 224 M CA 0.333 55.623 55.300 -0.016 0.000 1.112 224 M CB -0.338 32.255 32.600 -0.011 0.000 1.401 224 M HN 0.416 nan 8.290 nan 0.000 0.473 225 L N 0.153 121.314 121.223 -0.102 0.000 2.574 225 L HA 0.511 4.841 4.340 -0.015 0.000 0.258 225 L C 1.055 177.851 176.870 -0.122 0.000 1.520 225 L CA -0.103 54.665 54.840 -0.120 0.000 0.775 225 L CB 0.101 42.056 42.059 -0.173 0.000 1.028 225 L HN 0.082 nan 8.230 nan 0.000 0.516 226 A N 1.077 123.851 122.820 -0.077 0.000 1.940 226 A HA -0.210 4.101 4.320 -0.015 0.000 0.219 226 A C 1.893 179.441 177.584 -0.059 0.000 1.176 226 A CA 1.917 53.917 52.037 -0.061 0.000 0.631 226 A CB -0.579 18.401 19.000 -0.033 0.000 0.814 226 A HN 0.814 nan 8.150 nan 0.000 0.446 227 N N 0.201 118.867 118.700 -0.058 0.000 2.364 227 N HA -0.110 4.621 4.740 -0.015 0.000 0.183 227 N C 1.327 176.806 175.510 -0.051 0.000 1.022 227 N CA 1.822 54.842 53.050 -0.050 0.000 0.883 227 N CB -0.478 37.979 38.487 -0.050 0.000 0.965 227 N HN 0.334 nan 8.380 nan 0.000 0.438 228 V N 0.789 120.660 119.914 -0.071 0.000 2.795 228 V HA 0.059 4.170 4.120 -0.015 0.000 0.243 228 V C 1.341 177.394 176.094 -0.069 0.000 1.069 228 V CA 0.904 63.163 62.300 -0.067 0.000 1.089 228 V CB -0.223 31.548 31.823 -0.086 0.000 0.756 228 V HN 0.268 nan 8.190 nan 0.000 0.471 229 N N -0.268 118.367 118.700 -0.107 0.000 2.250 229 N HA 0.103 4.834 4.740 -0.015 0.000 0.190 229 N C 1.435 176.929 175.510 -0.027 0.000 1.116 229 N CA 0.097 53.088 53.050 -0.098 0.000 0.881 229 N CB 0.560 38.861 38.487 -0.309 0.000 1.006 229 N HN 0.264 nan 8.380 nan 0.000 0.491 230 L N 0.941 122.146 121.223 -0.030 0.000 2.042 230 L HA -0.039 4.292 4.340 -0.015 0.000 0.210 230 L C 2.277 179.144 176.870 -0.005 0.000 1.076 230 L CA 1.530 56.362 54.840 -0.012 0.000 0.749 230 L CB -0.873 41.175 42.059 -0.018 0.000 0.893 230 L HN 0.023 nan 8.230 nan 0.000 0.432 231 S N -1.214 114.480 115.700 -0.011 0.000 2.355 231 S HA -0.150 4.311 4.470 -0.015 0.000 0.222 231 S C 2.066 176.659 174.600 -0.011 0.000 1.031 231 S CA 0.927 59.119 58.200 -0.012 0.000 0.993 231 S CB -0.172 63.019 63.200 -0.015 0.000 0.859 231 S HN 0.368 nan 8.310 nan 0.000 0.453 232 K N 1.605 122.001 120.400 -0.008 0.000 2.063 232 K HA -0.092 4.219 4.320 -0.015 0.000 0.208 232 K C 1.719 178.319 176.600 0.000 0.000 1.048 232 K CA 1.469 57.749 56.287 -0.013 0.000 0.928 232 K CB -1.076 31.418 32.500 -0.011 0.000 0.713 232 K HN 0.433 nan 8.250 nan 0.000 0.442 233 D N 0.972 121.394 120.400 0.037 0.000 2.116 233 D HA -0.152 4.479 4.640 -0.015 0.000 0.193 233 D C 2.083 178.385 176.300 0.002 0.000 0.998 233 D CA 0.874 54.899 54.000 0.041 0.000 0.836 233 D CB -0.278 40.561 40.800 0.064 0.000 0.951 233 D HN 0.137 nan 8.370 nan 0.000 0.449 234 L N 0.945 122.164 121.223 -0.006 0.000 2.083 234 L HA -0.175 4.155 4.340 -0.015 0.000 0.209 234 L C 2.554 179.409 176.870 -0.025 0.000 1.083 234 L CA 1.393 56.222 54.840 -0.019 0.000 0.752 234 L CB -0.629 41.418 42.059 -0.020 0.000 0.899 234 L HN 0.095 nan 8.230 nan 0.000 0.433 235 S N -0.143 115.541 115.700 -0.027 0.000 2.423 235 S HA -0.109 4.352 4.470 -0.015 0.000 0.231 235 S C 1.839 176.417 174.600 -0.038 0.000 1.014 235 S CA 0.803 58.984 58.200 -0.033 0.000 0.965 235 S CB -0.374 62.803 63.200 -0.038 0.000 0.785 235 S HN 0.419 nan 8.310 nan 0.000 0.495 236 L N 0.448 121.646 121.223 -0.041 0.000 2.375 236 L HA 0.338 4.669 4.340 -0.015 0.000 0.215 236 L C 0.697 177.546 176.870 -0.035 0.000 1.108 236 L CA -0.047 54.763 54.840 -0.050 0.000 0.830 236 L CB -0.295 41.723 42.059 -0.069 0.000 0.959 236 L HN 0.255 nan 8.230 nan 0.000 0.457 237 L N 0.700 121.906 121.223 -0.029 0.000 2.485 237 L HA 0.003 4.334 4.340 -0.015 0.000 0.275 237 L C 1.039 177.897 176.870 -0.019 0.000 1.207 237 L CA -0.153 54.671 54.840 -0.026 0.000 0.855 237 L CB 0.546 42.586 42.059 -0.033 0.000 1.114 237 L HN 0.232 nan 8.230 nan 0.000 0.485 238 S N 1.129 116.823 115.700 -0.010 0.000 2.608 238 S HA 0.057 4.518 4.470 -0.015 0.000 0.261 238 S C -0.067 174.543 174.600 0.018 0.000 1.314 238 S CA -0.656 57.552 58.200 0.014 0.000 0.992 238 S CB 0.431 63.643 63.200 0.019 0.000 0.935 238 S HN 0.607 nan 8.310 nan 0.000 0.564 239 H N 0.354 119.412 119.070 -0.021 0.000 3.157 239 H HA 0.339 4.891 4.556 -0.007 0.000 0.299 239 H C 1.682 176.999 175.328 -0.018 0.000 0.961 239 H CA 1.815 57.851 56.048 -0.019 0.000 1.428 239 H CB -0.434 29.317 29.762 -0.018 0.000 1.459 239 H HN 1.183 nan 8.280 nan 0.000 0.566 240 G N 2.942 111.561 108.800 -0.302 0.000 2.148 240 G HA2 -0.246 3.705 3.960 -0.015 0.000 0.254 240 G HA3 -0.246 3.705 3.960 -0.015 0.000 0.254 240 G C 0.720 175.576 174.900 -0.074 0.000 0.981 240 G CA 0.303 45.323 45.100 -0.134 0.000 0.670 240 G HN 1.019 nan 8.290 nan 0.000 0.528 241 G N -0.196 108.561 108.800 -0.072 0.000 2.636 241 G HA2 0.592 4.543 3.960 -0.015 0.000 0.246 241 G HA3 0.592 4.543 3.960 -0.015 0.000 0.246 241 G C 0.250 175.120 174.900 -0.050 0.000 1.216 241 G CA 0.212 45.284 45.100 -0.046 0.000 0.854 241 G HN 1.009 nan 8.290 nan 0.000 0.572 242 R N -0.348 120.129 120.500 -0.038 0.000 2.621 242 R HA 0.546 4.877 4.340 -0.015 0.000 0.284 242 R C -1.864 174.422 176.300 -0.024 0.000 0.998 242 R CA -0.993 55.086 56.100 -0.035 0.000 0.895 242 R CB 1.158 31.434 30.300 -0.040 0.000 1.195 242 R HN 0.519 nan 8.270 nan 0.000 0.450 243 V N 4.392 124.296 119.914 -0.018 0.000 2.398 243 V HA 0.425 4.536 4.120 -0.015 0.000 0.286 243 V C -0.466 175.624 176.094 -0.006 0.000 1.026 243 V CA -1.007 61.290 62.300 -0.004 0.000 0.868 243 V CB 1.233 33.060 31.823 0.007 0.000 0.982 243 V HN 0.647 nan 8.190 nan 0.000 0.443 244 I N 7.801 128.370 120.570 -0.002 0.000 2.304 244 I HA 0.286 4.447 4.170 -0.015 0.000 0.291 244 I C 0.198 176.321 176.117 0.009 0.000 1.018 244 I CA -0.410 60.890 61.300 -0.001 0.000 1.260 244 I CB 1.338 39.331 38.000 -0.011 0.000 1.390 244 I HN 0.280 nan 8.210 nan 0.000 0.475 245 V N 8.046 127.967 119.914 0.012 0.000 2.338 245 V HA 0.079 4.190 4.120 -0.015 0.000 0.255 245 V C 1.190 177.300 176.094 0.026 0.000 1.082 245 V CA -0.044 62.265 62.300 0.014 0.000 0.951 245 V CB 1.039 32.867 31.823 0.010 0.000 1.102 245 V HN 0.633 nan 8.190 nan 0.000 0.489 246 V N 3.913 123.843 119.914 0.026 0.000 2.426 246 V HA 0.263 4.374 4.120 -0.015 0.000 0.242 246 V C 1.309 177.432 176.094 0.048 0.000 1.036 246 V CA 1.457 63.780 62.300 0.038 0.000 1.044 246 V CB -0.075 31.765 31.823 0.028 0.000 0.688 246 V HN 0.818 nan 8.190 nan 0.000 0.462 247 G N -1.084 107.734 108.800 0.031 0.000 2.524 247 G HA2 0.603 4.554 3.960 -0.015 0.000 0.310 247 G HA3 0.603 4.554 3.960 -0.015 0.000 0.310 247 G C -1.224 173.677 174.900 0.002 0.000 1.279 247 G CA -0.202 44.919 45.100 0.035 0.000 0.974 247 G HN 0.133 nan 8.290 nan 0.000 0.484 248 S N 0.015 115.710 115.700 -0.008 0.000 2.563 248 S HA 0.526 4.987 4.470 -0.015 0.000 0.279 248 S C -0.330 174.222 174.600 -0.080 0.000 1.155 248 S CA -0.716 57.460 58.200 -0.041 0.000 0.928 248 S CB 1.132 64.312 63.200 -0.033 0.000 1.107 248 S HN 0.608 nan 8.310 nan 0.000 0.462 249 R N 2.454 122.904 120.500 -0.085 0.000 2.698 249 R HA 0.482 4.813 4.340 -0.015 0.000 0.422 249 R C 0.412 176.662 176.300 -0.083 0.000 1.073 249 R CA -0.017 56.015 56.100 -0.113 0.000 1.054 249 R CB 1.072 31.313 30.300 -0.098 0.000 1.373 249 R HN 0.781 nan 8.270 nan 0.000 0.593 250 G N -0.200 108.559 108.800 -0.069 0.000 2.344 250 G HA2 0.036 3.987 3.960 -0.015 0.000 0.282 250 G HA3 0.036 3.987 3.960 -0.015 0.000 0.282 250 G C -0.858 174.016 174.900 -0.043 0.000 1.281 250 G CA -0.523 44.546 45.100 -0.052 0.000 0.877 250 G HN 0.033 nan 8.290 nan 0.000 0.494 251 T N -1.853 112.680 114.554 -0.034 0.000 2.948 251 T HA 0.817 5.158 4.350 -0.015 0.000 0.285 251 T C -0.272 174.412 174.700 -0.026 0.000 1.019 251 T CA -0.636 61.446 62.100 -0.029 0.000 1.013 251 T CB 2.056 70.909 68.868 -0.025 0.000 1.117 251 T HN 1.393 nan 8.240 nan 0.000 0.533 252 I N -0.059 120.497 120.570 -0.024 0.000 2.743 252 I HA 0.347 4.508 4.170 -0.015 0.000 0.292 252 I C -0.970 175.136 176.117 -0.018 0.000 1.343 252 I CA -0.696 60.591 61.300 -0.021 0.000 1.038 252 I CB 2.211 40.196 38.000 -0.025 0.000 1.311 252 I HN 0.922 nan 8.210 nan 0.000 0.426 253 E N 7.596 127.787 120.200 -0.016 0.000 2.259 253 E HA 0.476 4.817 4.350 -0.015 0.000 0.281 253 E C -1.143 175.449 176.600 -0.014 0.000 1.037 253 E CA -0.385 56.007 56.400 -0.014 0.000 0.854 253 E CB 0.933 30.626 29.700 -0.012 0.000 1.051 253 E HN 0.509 nan 8.360 nan 0.000 0.409 254 I N 1.142 121.703 120.570 -0.014 0.000 3.042 254 I HA 0.516 4.677 4.170 -0.015 0.000 0.310 254 I C -0.874 175.234 176.117 -0.014 0.000 1.117 254 I CA -1.214 60.077 61.300 -0.015 0.000 1.003 254 I CB 2.140 40.131 38.000 -0.016 0.000 1.228 254 I HN 0.253 nan 8.210 nan 0.000 0.443 255 N N 3.477 122.169 118.700 -0.014 0.000 2.501 255 N HA 0.443 5.174 4.740 -0.015 0.000 0.245 255 N C -2.139 173.362 175.510 -0.015 0.000 0.974 255 N CA -2.311 50.731 53.050 -0.014 0.000 0.941 255 N CB 1.637 40.116 38.487 -0.013 0.000 1.122 255 N HN 0.411 nan 8.380 nan 0.000 0.507 256 P HA -0.084 nan 4.420 nan 0.000 0.219 256 P C 1.246 178.536 177.300 -0.017 0.000 1.146 256 P CA 0.808 63.898 63.100 -0.016 0.000 0.808 256 P CB 0.366 32.058 31.700 -0.014 0.000 0.779 257 R N 0.308 120.799 120.500 -0.015 0.000 2.139 257 R HA -0.179 4.152 4.340 -0.015 0.000 0.243 257 R C 1.289 177.579 176.300 -0.018 0.000 1.145 257 R CA 1.681 57.772 56.100 -0.014 0.000 0.976 257 R CB -0.661 29.633 30.300 -0.011 0.000 0.866 257 R HN 0.102 nan 8.270 nan 0.000 0.449 258 D N -0.700 119.689 120.400 -0.019 0.000 2.271 258 D HA -0.144 4.487 4.640 -0.015 0.000 0.207 258 D C 1.685 177.966 176.300 -0.032 0.000 0.983 258 D CA 1.854 55.840 54.000 -0.023 0.000 0.878 258 D CB -0.156 40.631 40.800 -0.022 0.000 0.920 258 D HN 0.494 nan 8.370 nan 0.000 0.479 259 T N -3.087 111.446 114.554 -0.034 0.000 3.067 259 T HA 0.103 4.444 4.350 -0.015 0.000 0.257 259 T C 1.962 176.628 174.700 -0.057 0.000 1.105 259 T CA 0.085 62.157 62.100 -0.048 0.000 1.104 259 T CB 0.019 68.862 68.868 -0.043 0.000 0.925 259 T HN 0.022 nan 8.240 nan 0.000 0.498 260 M N 1.406 120.983 119.600 -0.039 0.000 2.102 260 M HA 0.230 4.701 4.480 -0.015 0.000 0.259 260 M C 2.996 179.279 176.300 -0.028 0.000 1.083 260 M CA 1.712 56.993 55.300 -0.031 0.000 1.141 260 M CB -0.533 32.057 32.600 -0.016 0.000 1.318 260 M HN 0.394 nan 8.290 nan 0.000 0.421 261 A N 0.528 123.342 122.820 -0.011 0.000 1.933 261 A HA -0.163 4.148 4.320 -0.015 0.000 0.218 261 A C 2.042 179.642 177.584 0.027 0.000 1.175 261 A CA 1.715 53.769 52.037 0.028 0.000 0.628 261 A CB -0.560 18.463 19.000 0.038 0.000 0.814 261 A HN 0.445 nan 8.150 nan 0.000 0.444 262 K N -0.645 119.701 120.400 -0.090 0.000 2.418 262 K HA 0.037 4.347 4.320 -0.015 0.000 0.195 262 K C -0.319 175.922 176.600 -0.597 0.000 1.035 262 K CA 0.451 56.536 56.287 -0.336 0.000 1.003 262 K CB 0.043 32.437 32.500 -0.177 0.000 0.793 262 K HN 0.531 nan 8.250 nan 0.000 0.494 263 E N 1.376 121.402 120.200 -0.290 0.000 2.269 263 E HA -0.177 4.163 4.350 -0.015 0.000 0.223 263 E C -0.618 175.866 176.600 -0.195 0.000 1.244 263 E CA 0.421 56.696 56.400 -0.207 0.000 0.713 263 E CB -1.541 28.052 29.700 -0.179 0.000 1.178 263 E HN 0.403 nan 8.360 nan 0.000 0.370 264 S N -1.004 114.603 115.700 -0.155 0.000 2.693 264 S HA 0.656 5.117 4.470 -0.015 0.000 0.276 264 S C 0.169 174.724 174.600 -0.075 0.000 1.192 264 S CA -0.783 57.348 58.200 -0.116 0.000 0.994 264 S CB 2.283 65.424 63.200 -0.098 0.000 1.012 264 S HN 0.091 nan 8.310 nan 0.000 0.550 265 S N 0.278 115.943 115.700 -0.059 0.000 2.526 265 S HA 0.578 5.039 4.470 -0.015 0.000 0.293 265 S C -0.734 173.846 174.600 -0.034 0.000 1.092 265 S CA -0.726 57.448 58.200 -0.044 0.000 0.980 265 S CB 0.714 63.888 63.200 -0.043 0.000 1.048 265 S HN 0.646 nan 8.310 nan 0.000 0.483 266 I N 3.312 123.866 120.570 -0.026 0.000 2.330 266 I HA 0.477 4.638 4.170 -0.015 0.000 0.289 266 I C -0.874 175.234 176.117 -0.014 0.000 1.001 266 I CA -0.312 60.977 61.300 -0.018 0.000 1.193 266 I CB 0.874 38.865 38.000 -0.015 0.000 1.345 266 I HN 0.429 nan 8.210 nan 0.000 0.461 267 I N 5.491 126.054 120.570 -0.011 0.000 2.439 267 I HA 0.428 4.589 4.170 -0.015 0.000 0.285 267 I C 0.618 176.740 176.117 0.008 0.000 1.021 267 I CA -0.553 60.744 61.300 -0.006 0.000 1.091 267 I CB 1.813 39.800 38.000 -0.020 0.000 1.242 267 I HN 0.605 nan 8.210 nan 0.000 0.439 268 G N 4.533 113.345 108.800 0.019 0.000 2.503 268 G HA2 0.496 4.447 3.960 -0.015 0.000 0.257 268 G HA3 0.496 4.447 3.960 -0.015 0.000 0.257 268 G C -0.934 173.999 174.900 0.056 0.000 1.214 268 G CA -0.278 44.842 45.100 0.034 0.000 0.839 268 G HN 0.394 nan 8.290 nan 0.000 0.559 269 V N 0.968 120.923 119.914 0.067 0.000 2.925 269 V HA 0.870 4.981 4.120 -0.015 0.000 0.311 269 V C -0.500 175.659 176.094 0.108 0.000 1.104 269 V CA -0.352 62.004 62.300 0.094 0.000 0.954 269 V CB 2.659 34.531 31.823 0.082 0.000 1.022 269 V HN 1.195 nan 8.190 nan 0.000 0.427 270 T N 3.805 118.439 114.554 0.133 0.000 2.991 270 T HA 0.353 4.694 4.350 -0.015 0.000 0.303 270 T C 0.379 175.193 174.700 0.189 0.000 1.015 270 T CA -0.335 61.868 62.100 0.173 0.000 1.007 270 T CB 1.521 70.512 68.868 0.205 0.000 1.034 270 T HN 0.671 nan 8.240 nan 0.000 0.446 271 L N 2.534 123.879 121.223 0.203 0.000 2.042 271 L HA 0.106 4.437 4.340 -0.015 0.000 0.210 271 L C 1.922 178.958 176.870 0.276 0.000 1.076 271 L CA 1.751 56.709 54.840 0.197 0.000 0.749 271 L CB -1.005 41.199 42.059 0.241 0.000 0.893 271 L HN 0.816 nan 8.230 nan 0.000 0.432 272 F N -0.470 119.602 119.950 0.204 0.000 2.287 272 F HA -0.232 4.286 4.527 -0.015 0.000 0.301 272 F C 2.262 178.176 175.800 0.190 0.000 1.069 272 F CA 1.576 59.711 58.000 0.225 0.000 1.372 272 F CB -0.111 38.993 39.000 0.173 0.000 1.056 272 F HN 0.118 nan 8.300 nan 0.000 0.523 273 S N -0.629 115.204 115.700 0.222 0.000 2.489 273 S HA -0.012 4.449 4.470 -0.015 0.000 0.228 273 S C 0.848 175.464 174.600 0.026 0.000 0.995 273 S CA 0.331 58.597 58.200 0.110 0.000 0.934 273 S CB -0.329 62.951 63.200 0.134 0.000 0.771 273 S HN 0.202 nan 8.310 nan 0.000 0.522 274 S N 2.923 118.627 115.700 0.007 0.000 2.552 274 S HA 0.150 4.611 4.470 -0.015 0.000 0.289 274 S C 0.772 175.385 174.600 0.022 0.000 1.304 274 S CA -0.300 57.849 58.200 -0.085 0.000 1.063 274 S CB 0.481 63.456 63.200 -0.376 0.000 0.848 274 S HN 0.623 nan 8.310 nan 0.000 0.499 275 T N 0.803 115.346 114.554 -0.020 0.000 2.813 275 T HA 0.252 4.593 4.350 -0.015 0.000 0.297 275 T C 1.128 175.904 174.700 0.126 0.000 1.036 275 T CA -0.564 61.552 62.100 0.027 0.000 1.044 275 T CB 0.452 69.311 68.868 -0.015 0.000 0.993 275 T HN 0.542 nan 8.240 nan 0.000 0.535 276 K N 0.630 121.088 120.400 0.097 0.000 2.063 276 K HA -0.170 4.141 4.320 -0.015 0.000 0.208 276 K C 2.296 178.948 176.600 0.087 0.000 1.048 276 K CA 2.054 58.407 56.287 0.110 0.000 0.928 276 K CB -0.222 32.271 32.500 -0.011 0.000 0.713 276 K HN 0.700 nan 8.250 nan 0.000 0.442 277 E N 0.920 121.130 120.200 0.016 0.000 2.058 277 E HA -0.197 4.144 4.350 -0.015 0.000 0.194 277 E C 1.856 178.402 176.600 -0.090 0.000 0.997 277 E CA 1.437 57.827 56.400 -0.016 0.000 0.801 277 E CB -0.119 29.569 29.700 -0.020 0.000 0.746 277 E HN 0.338 nan 8.360 nan 0.000 0.450 278 E N -0.181 119.909 120.200 -0.185 0.000 2.058 278 E HA -0.173 4.168 4.350 -0.015 0.000 0.194 278 E C 1.810 177.921 176.600 -0.815 0.000 0.997 278 E CA 1.002 57.074 56.400 -0.547 0.000 0.801 278 E CB -0.258 29.126 29.700 -0.525 0.000 0.746 278 E HN 0.179 nan 8.360 nan 0.000 0.450 279 F N 1.503 121.270 119.950 -0.305 0.000 2.161 279 F HA -0.234 4.285 4.527 -0.014 0.000 0.300 279 F C 2.447 178.302 175.800 0.092 0.000 1.089 279 F CA 1.531 59.530 58.000 -0.000 0.000 1.282 279 F CB -0.209 38.864 39.000 0.122 0.000 1.010 279 F HN 0.020 nan 8.300 nan 0.000 0.485 280 Q N -0.527 119.394 119.800 0.202 0.000 2.079 280 Q HA -0.265 4.066 4.340 -0.015 0.000 0.200 280 Q C 2.294 178.339 176.000 0.074 0.000 0.974 280 Q CA 1.661 57.564 55.803 0.166 0.000 0.840 280 Q CB -0.397 28.404 28.738 0.105 0.000 0.898 280 Q HN 0.506 nan 8.270 nan 0.000 0.430 281 Q N 0.276 120.045 119.800 -0.052 0.000 2.014 281 Q HA -0.232 4.099 4.340 -0.015 0.000 0.207 281 Q C 1.824 177.816 176.000 -0.014 0.000 0.993 281 Q CA 1.773 57.549 55.803 -0.046 0.000 0.850 281 Q CB -0.271 28.412 28.738 -0.092 0.000 0.916 281 Q HN 0.559 nan 8.270 nan 0.000 0.417 282 Y N 0.016 120.279 120.300 -0.061 0.000 2.128 282 Y HA -0.250 4.291 4.550 -0.016 0.000 0.284 282 Y C 2.624 178.237 175.900 -0.478 0.000 1.154 282 Y CA 0.193 58.060 58.100 -0.390 0.000 1.149 282 Y CB -0.386 37.949 38.460 -0.208 0.000 0.976 282 Y HN 0.331 nan 8.280 nan 0.000 0.505 283 A N 0.716 123.564 122.820 0.047 0.000 1.908 283 A HA -0.240 4.071 4.320 -0.015 0.000 0.218 283 A C 2.425 179.981 177.584 -0.047 0.000 1.181 283 A CA 2.010 54.052 52.037 0.008 0.000 0.627 283 A CB -1.190 17.992 19.000 0.304 0.000 0.818 283 A HN 0.470 nan 8.150 nan 0.000 0.445 284 A N -0.390 122.430 122.820 0.001 0.000 1.930 284 A HA 0.193 4.504 4.320 -0.015 0.000 0.217 284 A C 2.492 180.054 177.584 -0.037 0.000 1.175 284 A CA 2.024 54.065 52.037 0.006 0.000 0.627 284 A CB -0.940 18.084 19.000 0.040 0.000 0.815 284 A HN 1.059 nan 8.150 nan 0.000 0.443 285 A N -0.237 122.513 122.820 -0.116 0.000 1.898 285 A HA 0.009 4.320 4.320 -0.015 0.000 0.216 285 A C 2.142 179.655 177.584 -0.117 0.000 1.181 285 A CA 1.463 53.438 52.037 -0.102 0.000 0.620 285 A CB -0.543 18.196 19.000 -0.435 0.000 0.819 285 A HN 0.466 nan 8.150 nan 0.000 0.442 286 L N -0.910 120.133 121.223 -0.301 0.000 2.109 286 L HA -0.154 4.176 4.340 -0.015 0.000 0.207 286 L C 2.815 179.503 176.870 -0.304 0.000 1.086 286 L CA 0.775 55.412 54.840 -0.339 0.000 0.760 286 L CB -0.566 41.201 42.059 -0.486 0.000 0.910 286 L HN 0.359 nan 8.230 nan 0.000 0.437 287 Q N 0.307 120.004 119.800 -0.171 0.000 2.061 287 Q HA -0.214 4.117 4.340 -0.015 0.000 0.204 287 Q C 2.475 178.385 176.000 -0.151 0.000 0.984 287 Q CA 1.904 57.644 55.803 -0.105 0.000 0.846 287 Q CB -0.404 28.330 28.738 -0.007 0.000 0.902 287 Q HN 0.546 nan 8.270 nan 0.000 0.421 288 A N 0.981 123.734 122.820 -0.113 0.000 1.883 288 A HA -0.143 4.168 4.320 -0.015 0.000 0.217 288 A C 2.388 179.819 177.584 -0.254 0.000 1.186 288 A CA 2.023 54.008 52.037 -0.087 0.000 0.624 288 A CB -1.291 17.731 19.000 0.036 0.000 0.822 288 A HN 0.473 nan 8.150 nan 0.000 0.444 289 G N -0.593 107.902 108.800 -0.508 0.000 2.476 289 G HA2 -0.303 3.648 3.960 -0.015 0.000 0.218 289 G HA3 -0.303 3.648 3.960 -0.015 0.000 0.218 289 G C 1.666 175.914 174.900 -1.086 0.000 1.164 289 G CA 1.408 45.572 45.100 -1.559 0.000 0.768 289 G HN 0.487 nan 8.290 nan 0.000 0.560 290 M N 0.746 119.938 119.600 -0.680 0.000 2.117 290 M HA -0.052 4.419 4.480 -0.015 0.000 0.262 290 M C 2.604 178.723 176.300 -0.302 0.000 1.065 290 M CA 2.005 57.036 55.300 -0.449 0.000 1.114 290 M CB -0.304 32.092 32.600 -0.340 0.000 1.361 290 M HN 0.576 nan 8.290 nan 0.000 0.408 291 E N 0.857 120.913 120.200 -0.240 0.000 2.076 291 E HA -0.103 4.238 4.350 -0.015 0.000 0.190 291 E C 1.688 178.212 176.600 -0.125 0.000 0.979 291 E CA 1.170 57.483 56.400 -0.145 0.000 0.807 291 E CB -0.602 29.044 29.700 -0.090 0.000 0.761 291 E HN 0.486 nan 8.360 nan 0.000 0.454 292 I N 0.454 120.937 120.570 -0.146 0.000 2.226 292 I HA -0.022 4.139 4.170 -0.015 0.000 0.245 292 I C 1.795 177.872 176.117 -0.067 0.000 1.100 292 I CA 1.437 62.698 61.300 -0.065 0.000 1.374 292 I CB -0.282 37.732 38.000 0.023 0.000 1.057 292 I HN 0.538 nan 8.210 nan 0.000 0.413 293 G N -0.524 108.169 108.800 -0.179 0.000 2.183 293 G HA2 -0.172 3.778 3.960 -0.015 0.000 0.168 293 G HA3 -0.172 3.778 3.960 -0.015 0.000 0.168 293 G C 0.577 175.460 174.900 -0.029 0.000 1.008 293 G CA 0.068 45.099 45.100 -0.116 0.000 0.677 293 G HN 0.537 nan 8.290 nan 0.000 0.498 294 W N -0.113 121.187 121.300 0.000 0.000 2.678 294 W HA 0.469 5.121 4.660 -0.013 0.000 0.256 294 W C 0.497 177.034 176.519 0.031 0.000 1.280 294 W CA -0.043 57.315 57.345 0.022 0.000 1.345 294 W CB -0.169 29.318 29.460 0.046 0.000 1.118 294 W HN 0.253 nan 8.180 nan 0.000 0.629 295 L N 3.324 124.346 121.223 -0.335 0.000 2.282 295 L HA 0.287 4.618 4.340 -0.015 0.000 0.287 295 L C -0.188 176.534 176.870 -0.247 0.000 1.075 295 L CA 0.171 54.815 54.840 -0.326 0.000 0.839 295 L CB 0.275 41.836 42.059 -0.830 0.000 1.219 295 L HN -0.176 nan 8.230 nan 0.000 0.434 296 K N 6.549 126.915 120.400 -0.056 0.000 2.675 296 K HA 0.454 4.765 4.320 -0.015 0.000 0.224 296 K C -2.657 173.955 176.600 0.020 0.000 1.003 296 K CA -1.644 54.611 56.287 -0.053 0.000 1.034 296 K CB 1.388 33.889 32.500 0.002 0.000 1.218 296 K HN 0.226 nan 8.250 nan 0.000 0.507 297 P HA -0.004 nan 4.420 nan 0.000 0.269 297 P C -0.970 176.375 177.300 0.076 0.000 1.209 297 P CA -0.434 62.724 63.100 0.096 0.000 0.776 297 P CB 0.920 32.625 31.700 0.009 0.000 0.876 298 V N 4.561 124.540 119.914 0.108 0.000 2.417 298 V HA 0.309 4.420 4.120 -0.015 0.000 0.291 298 V C 0.130 176.259 176.094 0.059 0.000 1.024 298 V CA -0.584 61.755 62.300 0.065 0.000 0.861 298 V CB 1.428 33.286 31.823 0.060 0.000 0.985 298 V HN 0.357 nan 8.190 nan 0.000 0.436 299 I N 4.042 124.637 120.570 0.041 0.000 2.321 299 I HA 0.388 4.549 4.170 -0.015 0.000 0.291 299 I C 1.251 177.386 176.117 0.030 0.000 0.998 299 I CA 0.129 61.454 61.300 0.041 0.000 1.227 299 I CB 0.966 38.987 38.000 0.035 0.000 1.368 299 I HN 0.726 nan 8.210 nan 0.000 0.466 300 G N 4.737 113.559 108.800 0.036 0.000 2.608 300 G HA2 0.106 4.057 3.960 -0.015 0.000 0.210 300 G HA3 0.106 4.057 3.960 -0.015 0.000 0.210 300 G C 0.341 175.253 174.900 0.021 0.000 1.139 300 G CA 0.363 45.479 45.100 0.028 0.000 0.812 300 G HN 0.621 nan 8.290 nan 0.000 0.529 301 S N -0.934 114.789 115.700 0.037 0.000 2.550 301 S HA 0.687 5.147 4.470 -0.015 0.000 0.270 301 S C -1.540 173.065 174.600 0.009 0.000 1.145 301 S CA -0.859 57.341 58.200 0.001 0.000 0.852 301 S CB 2.268 65.512 63.200 0.073 0.000 1.119 301 S HN 0.189 nan 8.310 nan 0.000 0.465 302 Q N 0.724 120.443 119.800 -0.136 0.000 2.323 302 Q HA 0.552 4.883 4.340 -0.015 0.000 0.271 302 Q C -1.965 173.879 176.000 -0.260 0.000 1.048 302 Q CA -0.541 55.215 55.803 -0.078 0.000 0.792 302 Q CB 2.367 31.073 28.738 -0.054 0.000 1.280 302 Q HN 0.750 nan 8.270 nan 0.000 0.441 303 Y N 1.371 121.652 120.300 -0.031 0.000 2.425 303 Y HA 0.434 4.974 4.550 -0.015 0.000 0.344 303 Y C -2.203 173.664 175.900 -0.055 0.000 0.969 303 Y CA -2.391 55.685 58.100 -0.039 0.000 1.052 303 Y CB 1.686 40.118 38.460 -0.046 0.000 1.215 303 Y HN 0.470 nan 8.280 nan 0.000 0.451 304 P HA -0.008 nan 4.420 nan 0.000 0.272 304 P C 0.693 178.002 177.300 0.015 0.000 1.230 304 P CA -0.261 62.854 63.100 0.026 0.000 0.788 304 P CB 1.314 33.022 31.700 0.012 0.000 0.949 305 L N 1.689 122.894 121.223 -0.030 0.000 2.079 305 L HA -0.218 4.113 4.340 -0.015 0.000 0.210 305 L C 2.049 178.892 176.870 -0.044 0.000 1.081 305 L CA 2.064 56.866 54.840 -0.063 0.000 0.752 305 L CB -1.191 40.833 42.059 -0.059 0.000 0.896 305 L HN 0.276 nan 8.230 nan 0.000 0.433 306 E N -0.272 119.918 120.200 -0.017 0.000 2.209 306 E HA -0.158 4.182 4.350 -0.015 0.000 0.196 306 E C 1.261 177.861 176.600 0.000 0.000 0.993 306 E CA 1.000 57.396 56.400 -0.007 0.000 0.819 306 E CB -0.149 29.552 29.700 0.002 0.000 0.745 306 E HN 0.331 nan 8.360 nan 0.000 0.477 307 K N 0.425 120.837 120.400 0.021 0.000 2.570 307 K HA 0.155 4.465 4.320 -0.015 0.000 0.210 307 K C 1.318 177.901 176.600 -0.027 0.000 1.048 307 K CA -0.052 56.266 56.287 0.051 0.000 1.167 307 K CB 0.614 33.221 32.500 0.178 0.000 0.892 307 K HN 0.032 nan 8.250 nan 0.000 0.480 308 V N 1.346 121.209 119.914 -0.085 0.000 2.392 308 V HA -0.287 3.824 4.120 -0.015 0.000 0.249 308 V C 2.131 178.121 176.094 -0.173 0.000 1.059 308 V CA 2.319 64.514 62.300 -0.175 0.000 1.051 308 V CB -0.197 31.511 31.823 -0.191 0.000 0.658 308 V HN 0.416 nan 8.190 nan 0.000 0.455 309 A N -0.871 121.884 122.820 -0.108 0.000 1.902 309 A HA -0.267 4.043 4.320 -0.015 0.000 0.217 309 A C 2.215 179.780 177.584 -0.032 0.000 1.181 309 A CA 1.959 53.959 52.037 -0.062 0.000 0.623 309 A CB -0.692 18.293 19.000 -0.025 0.000 0.818 309 A HN 0.692 nan 8.150 nan 0.000 0.443 310 E N -0.200 119.971 120.200 -0.049 0.000 2.058 310 E HA -0.190 4.150 4.350 -0.015 0.000 0.194 310 E C 2.203 178.649 176.600 -0.257 0.000 0.997 310 E CA 1.158 57.523 56.400 -0.057 0.000 0.801 310 E CB -0.264 29.466 29.700 0.050 0.000 0.746 310 E HN 0.557 nan 8.360 nan 0.000 0.450 311 A N 0.709 123.191 122.820 -0.563 0.000 1.865 311 A HA -0.245 4.066 4.320 -0.015 0.000 0.217 311 A C 1.973 179.404 177.584 -0.254 0.000 1.191 311 A CA 1.811 53.336 52.037 -0.853 0.000 0.623 311 A CB -1.046 17.506 19.000 -0.747 0.000 0.826 311 A HN 0.441 nan 8.150 nan 0.000 0.444 312 H N -1.473 117.466 119.070 -0.219 0.000 2.352 312 H HA -0.160 4.387 4.556 -0.015 0.000 0.299 312 H C 2.312 177.608 175.328 -0.053 0.000 1.097 312 H CA 1.693 57.684 56.048 -0.095 0.000 1.311 312 H CB 0.133 29.882 29.762 -0.021 0.000 1.377 312 H HN 0.669 nan 8.280 nan 0.000 0.504 313 E N 1.059 121.318 120.200 0.097 0.000 2.051 313 E HA -0.153 4.188 4.350 -0.015 0.000 0.192 313 E C 1.875 178.537 176.600 0.104 0.000 0.991 313 E CA 1.449 57.935 56.400 0.143 0.000 0.799 313 E CB -0.020 29.753 29.700 0.122 0.000 0.748 313 E HN 0.309 nan 8.360 nan 0.000 0.449 314 N N 0.212 118.928 118.700 0.027 0.000 2.270 314 N HA -0.083 4.648 4.740 -0.015 0.000 0.181 314 N C 1.890 177.401 175.510 0.002 0.000 1.016 314 N CA 0.920 53.996 53.050 0.044 0.000 0.870 314 N CB -0.272 38.262 38.487 0.077 0.000 0.979 314 N HN 0.293 nan 8.380 nan 0.000 0.431 315 I N 0.436 120.968 120.570 -0.063 0.000 2.361 315 I HA -0.185 3.976 4.170 -0.015 0.000 0.251 315 I C 1.108 177.153 176.117 -0.120 0.000 1.133 315 I CA 0.950 62.199 61.300 -0.085 0.000 1.413 315 I CB 0.195 38.115 38.000 -0.132 0.000 1.073 315 I HN -0.015 nan 8.210 nan 0.000 0.424 316 I N -0.520 119.937 120.570 -0.188 0.000 2.731 316 I HA -0.081 4.080 4.170 -0.015 0.000 0.260 316 I C 1.605 177.451 176.117 -0.453 0.000 1.138 316 I CA 1.332 62.412 61.300 -0.366 0.000 1.461 316 I CB -1.207 36.476 38.000 -0.529 0.000 1.128 316 I HN 0.289 nan 8.210 nan 0.000 0.438 317 H N -0.286 118.797 119.070 0.021 0.000 2.923 317 H HA 0.410 4.957 4.556 -0.015 0.000 0.268 317 H C 1.088 176.435 175.328 0.032 0.000 1.148 317 H CA 0.178 56.243 56.048 0.027 0.000 1.146 317 H CB 0.779 30.558 29.762 0.028 0.000 1.607 317 H HN 0.149 nan 8.280 nan 0.000 0.566 318 G N 0.580 109.442 108.800 0.103 0.000 2.508 318 G HA2 0.146 4.097 3.960 -0.015 0.000 0.278 318 G HA3 0.146 4.097 3.960 -0.015 0.000 0.278 318 G C 1.092 176.038 174.900 0.078 0.000 1.389 318 G CA 0.210 45.368 45.100 0.096 0.000 1.050 318 G HN 0.259 nan 8.290 nan 0.000 0.522 319 S N -1.978 113.763 115.700 0.069 0.000 2.496 319 S HA 0.447 4.908 4.470 -0.015 0.000 0.224 319 S C 0.958 175.585 174.600 0.046 0.000 0.996 319 S CA 0.610 58.842 58.200 0.054 0.000 0.927 319 S CB 0.046 63.273 63.200 0.045 0.000 0.774 319 S HN 2.110 nan 8.310 nan 0.000 0.524 320 G N 0.135 108.964 108.800 0.048 0.000 2.326 320 G HA2 0.454 4.404 3.960 -0.015 0.000 0.299 320 G HA3 0.454 4.404 3.960 -0.015 0.000 0.299 320 G C -0.652 174.271 174.900 0.039 0.000 1.643 320 G CA -0.615 44.510 45.100 0.042 0.000 0.916 320 G HN 0.714 nan 8.290 nan 0.000 0.700 321 A N 1.269 124.113 122.820 0.041 0.000 2.340 321 A HA 0.866 5.177 4.320 -0.015 0.000 0.268 321 A C 1.185 178.783 177.584 0.024 0.000 1.100 321 A CA 0.498 52.558 52.037 0.038 0.000 0.803 321 A CB 0.634 19.657 19.000 0.039 0.000 1.043 321 A HN 2.127 nan 8.150 nan 0.000 0.488 322 T N -1.255 113.313 114.554 0.024 0.000 3.487 322 T HA 0.581 4.922 4.350 -0.015 0.000 0.287 322 T C 0.485 175.197 174.700 0.021 0.000 1.004 322 T CA 0.485 62.594 62.100 0.014 0.000 0.977 322 T CB -0.503 68.370 68.868 0.007 0.000 1.180 322 T HN 2.465 nan 8.240 nan 0.000 0.490 323 G N 1.473 110.290 108.800 0.028 0.000 2.280 323 G HA2 0.194 4.145 3.960 -0.015 0.000 0.277 323 G HA3 0.194 4.145 3.960 -0.015 0.000 0.277 323 G C -1.332 173.594 174.900 0.044 0.000 1.288 323 G CA -0.858 44.263 45.100 0.035 0.000 1.075 323 G HN 0.513 nan 8.290 nan 0.000 0.480 324 K N 0.323 120.756 120.400 0.056 0.000 2.326 324 K HA 0.609 4.920 4.320 -0.015 0.000 0.275 324 K C 0.587 177.230 176.600 0.072 0.000 1.018 324 K CA -0.149 56.177 56.287 0.065 0.000 0.962 324 K CB 0.772 33.324 32.500 0.086 0.000 0.953 324 K HN 0.713 nan 8.250 nan 0.000 0.475 325 M N 6.964 126.610 119.600 0.077 0.000 2.209 325 M HA 0.384 4.855 4.480 -0.015 0.000 0.355 325 M C -0.946 175.414 176.300 0.099 0.000 1.171 325 M CA -0.675 54.692 55.300 0.111 0.000 1.069 325 M CB 0.533 33.202 32.600 0.114 0.000 1.622 325 M HN 0.696 nan 8.290 nan 0.000 0.459 326 I N 2.735 123.376 120.570 0.119 0.000 2.785 326 I HA 0.542 4.703 4.170 -0.015 0.000 0.302 326 I C -1.748 174.419 176.117 0.083 0.000 1.069 326 I CA -1.176 60.175 61.300 0.084 0.000 1.045 326 I CB 2.062 40.108 38.000 0.077 0.000 1.236 326 I HN 0.669 nan 8.210 nan 0.000 0.429 327 L N 4.888 126.109 121.223 -0.004 0.000 2.307 327 L HA 0.528 4.859 4.340 -0.015 0.000 0.282 327 L C -0.538 176.324 176.870 -0.014 0.000 1.051 327 L CA -0.630 54.186 54.840 -0.040 0.000 0.804 327 L CB 1.431 43.360 42.059 -0.217 0.000 1.197 327 L HN 0.474 nan 8.230 nan 0.000 0.431 328 L N 3.929 125.150 121.223 -0.003 0.000 2.309 328 L HA 0.443 4.774 4.340 -0.015 0.000 0.282 328 L C -0.095 176.750 176.870 -0.042 0.000 1.036 328 L CA -0.642 54.194 54.840 -0.007 0.000 0.806 328 L CB 1.508 43.569 42.059 0.004 0.000 1.220 328 L HN 0.382 nan 8.230 nan 0.000 0.429 329 L N 0.000 121.181 121.223 -0.069 0.000 2.949 329 L HA 0.000 4.331 4.340 -0.015 0.000 0.249 329 L CA 0.000 54.772 54.840 -0.113 0.000 0.813 329 L CB 0.000 41.956 42.059 -0.171 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502