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 2j3k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTATNKQVIL KDYVSGFPTE SDFDFTTTTV ELRVPEGTNS VLVKNLYLSC DATA SEQUENCE DPYMRIRMGK XXXXXXXXXQ AYTPGQPIQG YGVSRIIESG HPDYKKGDLL DATA SEQUENCE WGIVAWEEYS VITPMTHAHF KIQHTDVPLS YYTGLLGMPG MTAYAGFYEV DATA SEQUENCE CSPKEGETVY VSAASGAVGQ LVGQLAKMMG CYVVGSAGSK EKVDLLKTKF DATA SEQUENCE GFDDAFNYKE ESDLTAALKR CFPNGIDIYF ENVGGKMLDA VLVNMNMHGR DATA SEQUENCE IAVCGMISQY NLENQEGVHN LSNIIYKRNR IQGFVVSDFY DKYSKFLEFV DATA SEQUENCE LPHIREGKIT YVEDVADGLE KAPEALVGLF HGKNVGKQVV VVARE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.235 176.300 -0.108 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.089 0.000 0.988 1 M CB 0.000 32.533 32.600 -0.111 0.000 1.302 2 T N 1.067 115.568 114.554 -0.090 0.000 3.296 2 T HA 0.582 4.931 4.350 -0.000 0.000 0.333 2 T C -0.651 174.013 174.700 -0.060 0.000 1.280 2 T CA -0.468 61.584 62.100 -0.080 0.000 1.558 2 T CB 0.668 69.508 68.868 -0.046 0.000 0.929 2 T HN 0.658 nan 8.240 nan 0.000 0.596 3 A N 2.065 124.822 122.820 -0.105 0.000 2.304 3 A HA 0.699 5.018 4.320 -0.000 0.000 0.301 3 A C 0.743 178.368 177.584 0.068 0.000 1.132 3 A CA -0.722 51.300 52.037 -0.026 0.000 0.819 3 A CB 0.178 19.136 19.000 -0.071 0.000 1.094 3 A HN 0.572 nan 8.150 nan 0.000 0.492 4 T N 1.056 115.681 114.554 0.119 0.000 2.752 4 T HA 0.263 4.612 4.350 -0.000 0.000 0.295 4 T C -0.052 174.763 174.700 0.192 0.000 0.923 4 T CA -0.386 61.788 62.100 0.122 0.000 1.112 4 T CB -0.076 68.837 68.868 0.074 0.000 0.884 4 T HN 0.589 nan 8.240 nan 0.000 0.525 5 N N 2.637 121.451 118.700 0.190 0.000 2.462 5 N HA 0.164 4.904 4.740 -0.000 0.000 0.242 5 N C -0.485 175.075 175.510 0.084 0.000 1.010 5 N CA -0.565 52.589 53.050 0.174 0.000 0.939 5 N CB 0.706 39.339 38.487 0.243 0.000 1.127 5 N HN 0.594 nan 8.380 nan 0.000 0.509 6 K N 2.730 123.148 120.400 0.030 0.000 2.316 6 K HA 0.153 4.473 4.320 -0.000 0.000 0.289 6 K C -0.692 175.941 176.600 0.055 0.000 1.070 6 K CA -0.211 56.097 56.287 0.035 0.000 0.928 6 K CB 0.386 32.877 32.500 -0.014 0.000 1.039 6 K HN 0.584 nan 8.250 nan 0.000 0.480 7 Q N 1.999 121.866 119.800 0.111 0.000 2.348 7 Q HA 0.424 4.764 4.340 -0.000 0.000 0.271 7 Q C -1.092 175.027 176.000 0.199 0.000 1.067 7 Q CA -1.201 54.684 55.803 0.138 0.000 0.839 7 Q CB 2.658 31.460 28.738 0.107 0.000 1.354 7 Q HN 0.248 nan 8.270 nan 0.000 0.447 8 V N 3.450 123.490 119.914 0.210 0.000 2.293 8 V HA 0.327 4.446 4.120 -0.000 0.000 0.275 8 V C -0.003 176.147 176.094 0.093 0.000 1.021 8 V CA -0.489 61.915 62.300 0.173 0.000 0.815 8 V CB 0.318 32.339 31.823 0.330 0.000 1.025 8 V HN 0.634 nan 8.190 nan 0.000 0.448 9 I N 2.687 123.268 120.570 0.018 0.000 2.970 9 I HA 0.661 4.831 4.170 -0.000 0.000 0.310 9 I C -0.554 175.529 176.117 -0.057 0.000 1.010 9 I CA -0.693 60.584 61.300 -0.038 0.000 1.228 9 I CB 1.164 39.139 38.000 -0.042 0.000 1.433 9 I HN 0.415 nan 8.210 nan 0.000 0.573 10 L N 3.082 124.208 121.223 -0.162 0.000 2.287 10 L HA 0.364 4.704 4.340 -0.000 0.000 0.287 10 L C 0.998 177.746 176.870 -0.202 0.000 1.022 10 L CA -0.074 54.619 54.840 -0.245 0.000 0.814 10 L CB 1.180 43.032 42.059 -0.344 0.000 1.217 10 L HN 0.725 nan 8.230 nan 0.000 0.420 11 K N 1.879 122.177 120.400 -0.170 0.000 2.001 11 K HA -0.051 4.269 4.320 -0.000 0.000 0.208 11 K C -0.249 176.251 176.600 -0.167 0.000 1.048 11 K CA 1.382 57.591 56.287 -0.130 0.000 0.932 11 K CB 0.238 32.687 32.500 -0.085 0.000 0.715 11 K HN 0.790 nan 8.250 nan 0.000 0.437 12 D N -3.088 117.193 120.400 -0.198 0.000 2.623 12 D HA 0.179 4.819 4.640 -0.000 0.000 0.241 12 D C -1.469 174.714 176.300 -0.195 0.000 1.241 12 D CA -0.576 53.290 54.000 -0.223 0.000 0.788 12 D CB 0.674 41.415 40.800 -0.097 0.000 1.413 12 D HN -0.021 nan 8.370 nan 0.000 0.429 13 Y N 0.032 120.279 120.300 -0.088 0.000 2.903 13 Y HA 0.191 4.741 4.550 -0.000 0.000 0.338 13 Y C 0.585 176.417 175.900 -0.113 0.000 1.265 13 Y CA -0.067 57.974 58.100 -0.099 0.000 1.532 13 Y CB 0.397 38.811 38.460 -0.077 0.000 1.293 13 Y HN -0.017 nan 8.280 nan 0.000 0.609 14 V N 3.093 123.039 119.914 0.053 0.000 2.481 14 V HA 0.093 4.213 4.120 -0.000 0.000 0.286 14 V C 0.501 176.565 176.094 -0.050 0.000 1.042 14 V CA 0.074 62.351 62.300 -0.039 0.000 0.928 14 V CB 1.555 33.309 31.823 -0.115 0.000 0.986 14 V HN 0.979 nan 8.190 nan 0.000 0.462 15 S N 2.461 118.132 115.700 -0.048 0.000 2.468 15 S HA 0.288 4.758 4.470 -0.000 0.000 0.226 15 S C 0.958 175.506 174.600 -0.088 0.000 1.051 15 S CA 0.400 58.563 58.200 -0.063 0.000 0.943 15 S CB 0.384 63.563 63.200 -0.035 0.000 0.810 15 S HN 0.928 nan 8.310 nan 0.000 0.509 16 G N 0.598 109.353 108.800 -0.075 0.000 3.392 16 G HA2 0.569 4.528 3.960 -0.000 0.000 0.185 16 G HA3 0.569 4.528 3.960 -0.000 0.000 0.185 16 G C -1.024 173.787 174.900 -0.147 0.000 1.206 16 G CA -0.861 44.169 45.100 -0.116 0.000 0.776 16 G HN 0.228 nan 8.290 nan 0.000 0.697 17 F N 2.437 122.365 119.950 -0.038 0.000 2.495 17 F HA 0.389 4.916 4.527 -0.000 0.000 0.365 17 F C -1.678 174.125 175.800 0.005 0.000 1.090 17 F CA -1.388 56.597 58.000 -0.024 0.000 1.235 17 F CB 0.953 40.026 39.000 0.121 0.000 1.119 17 F HN -0.029 nan 8.300 nan 0.000 0.562 18 P HA 0.182 nan 4.420 nan 0.000 0.275 18 P C -0.406 177.093 177.300 0.331 0.000 1.227 18 P CA -0.322 62.903 63.100 0.208 0.000 0.781 18 P CB 1.100 32.923 31.700 0.205 0.000 0.906 19 T N 0.133 114.850 114.554 0.272 0.000 2.932 19 T HA 0.197 4.547 4.350 -0.000 0.000 0.289 19 T C 0.976 175.904 174.700 0.381 0.000 1.039 19 T CA -0.543 61.719 62.100 0.269 0.000 1.024 19 T CB 0.854 69.825 68.868 0.171 0.000 1.090 19 T HN 0.329 nan 8.240 nan 0.000 0.496 20 E N 0.776 121.152 120.200 0.294 0.000 2.338 20 E HA -0.047 4.302 4.350 -0.000 0.000 0.197 20 E C 1.508 178.255 176.600 0.245 0.000 1.007 20 E CA 0.997 57.543 56.400 0.243 0.000 0.849 20 E CB 0.088 29.859 29.700 0.119 0.000 0.774 20 E HN 0.633 nan 8.360 nan 0.000 0.506 21 S N 0.200 116.016 115.700 0.193 0.000 2.671 21 S HA 0.063 4.533 4.470 -0.000 0.000 0.220 21 S C 0.819 175.475 174.600 0.093 0.000 0.951 21 S CA -0.063 58.211 58.200 0.122 0.000 0.932 21 S CB 0.324 63.577 63.200 0.088 0.000 0.777 21 S HN 0.083 nan 8.310 nan 0.000 0.508 22 D N 0.681 121.156 120.400 0.126 0.000 2.379 22 D HA 0.285 4.925 4.640 -0.000 0.000 0.208 22 D C -0.492 175.715 176.300 -0.155 0.000 1.065 22 D CA 0.279 54.237 54.000 -0.071 0.000 0.848 22 D CB 0.387 41.048 40.800 -0.231 0.000 0.949 22 D HN 0.453 nan 8.370 nan 0.000 0.509 23 F N 0.226 120.107 119.950 -0.115 0.000 2.551 23 F HA 0.457 4.984 4.527 -0.000 0.000 0.316 23 F C -0.094 175.530 175.800 -0.294 0.000 1.089 23 F CA -1.318 56.565 58.000 -0.195 0.000 0.915 23 F CB 2.106 40.980 39.000 -0.209 0.000 1.186 23 F HN -0.403 nan 8.300 nan 0.000 0.456 24 D N 0.708 121.030 120.400 -0.129 0.000 2.645 24 D HA 0.524 5.163 4.640 -0.000 0.000 0.228 24 D C -1.476 174.628 176.300 -0.326 0.000 1.148 24 D CA -0.456 53.373 54.000 -0.284 0.000 0.860 24 D CB 1.791 42.543 40.800 -0.081 0.000 1.548 24 D HN 0.228 nan 8.370 nan 0.000 0.460 25 F N 1.127 121.116 119.950 0.066 0.000 2.410 25 F HA 0.458 4.985 4.527 -0.000 0.000 0.349 25 F C 0.889 176.713 175.800 0.039 0.000 1.117 25 F CA -0.499 57.531 58.000 0.050 0.000 1.104 25 F CB 1.445 40.464 39.000 0.031 0.000 1.122 25 F HN 0.076 nan 8.300 nan 0.000 0.483 26 T N -1.033 113.641 114.554 0.200 0.000 2.916 26 T HA 0.771 5.121 4.350 -0.000 0.000 0.292 26 T C -0.614 174.154 174.700 0.113 0.000 1.064 26 T CA -0.878 61.297 62.100 0.126 0.000 1.011 26 T CB 1.968 70.881 68.868 0.075 0.000 1.152 26 T HN 0.420 nan 8.240 nan 0.000 0.510 27 T N 2.022 116.626 114.554 0.083 0.000 2.881 27 T HA 0.714 5.064 4.350 -0.000 0.000 0.290 27 T C -0.020 174.717 174.700 0.061 0.000 1.000 27 T CA -0.718 61.426 62.100 0.072 0.000 0.978 27 T CB 1.720 70.626 68.868 0.062 0.000 0.997 27 T HN 1.034 nan 8.240 nan 0.000 0.443 28 T N -0.197 114.397 114.554 0.067 0.000 2.870 28 T HA 0.770 5.120 4.350 -0.000 0.000 0.277 28 T C -0.470 174.272 174.700 0.069 0.000 1.000 28 T CA -0.842 61.295 62.100 0.062 0.000 0.982 28 T CB 1.538 70.445 68.868 0.064 0.000 1.249 28 T HN 0.390 nan 8.240 nan 0.000 0.589 29 T N 1.148 115.737 114.554 0.058 0.000 2.906 29 T HA 0.506 4.856 4.350 -0.000 0.000 0.302 29 T C -0.798 173.922 174.700 0.034 0.000 1.002 29 T CA -0.506 61.624 62.100 0.050 0.000 0.988 29 T CB 1.065 69.951 68.868 0.030 0.000 0.972 29 T HN 0.547 nan 8.240 nan 0.000 0.447 30 V N 4.312 124.248 119.914 0.036 0.000 2.383 30 V HA 0.284 4.404 4.120 -0.000 0.000 0.275 30 V C 0.347 176.375 176.094 -0.109 0.000 1.036 30 V CA -0.733 61.554 62.300 -0.021 0.000 0.889 30 V CB 1.257 33.093 31.823 0.023 0.000 0.985 30 V HN 0.767 nan 8.190 nan 0.000 0.459 31 E N 5.156 125.309 120.200 -0.078 0.000 2.152 31 E HA 0.213 4.563 4.350 -0.000 0.000 0.285 31 E C -0.807 175.730 176.600 -0.105 0.000 1.043 31 E CA -0.607 55.744 56.400 -0.081 0.000 0.839 31 E CB 1.594 31.267 29.700 -0.045 0.000 1.069 31 E HN 0.389 nan 8.360 nan 0.000 0.399 32 L N 4.469 125.608 121.223 -0.140 0.000 2.480 32 L HA 0.092 4.432 4.340 -0.000 0.000 0.243 32 L C 0.516 177.335 176.870 -0.085 0.000 1.315 32 L CA 0.330 55.083 54.840 -0.146 0.000 1.231 32 L CB -0.537 41.394 42.059 -0.214 0.000 1.444 32 L HN 0.150 nan 8.230 nan 0.000 0.409 33 R N -0.063 120.398 120.500 -0.064 0.000 2.691 33 R HA 0.557 4.897 4.340 -0.000 0.000 0.259 33 R C -0.707 175.577 176.300 -0.027 0.000 1.048 33 R CA -0.885 55.191 56.100 -0.039 0.000 1.086 33 R CB 1.816 32.097 30.300 -0.032 0.000 1.166 33 R HN -0.035 nan 8.270 nan 0.000 0.526 34 V N 4.531 124.435 119.914 -0.017 0.000 2.370 34 V HA 0.185 4.305 4.120 -0.000 0.000 0.257 34 V C -1.430 174.661 176.094 -0.006 0.000 1.064 34 V CA -1.053 61.242 62.300 -0.008 0.000 0.975 34 V CB 0.217 32.038 31.823 -0.003 0.000 1.067 34 V HN 0.636 nan 8.190 nan 0.000 0.485 35 P HA 0.178 nan 4.420 nan 0.000 0.306 35 P C 0.013 177.311 177.300 -0.003 0.000 1.309 35 P CA -0.683 62.413 63.100 -0.007 0.000 0.759 35 P CB 0.744 32.438 31.700 -0.009 0.000 1.314 36 E N 0.648 120.847 120.200 -0.002 0.000 2.188 36 E HA 0.125 4.475 4.350 -0.000 0.000 0.243 36 E C 0.195 176.796 176.600 0.000 0.000 1.269 36 E CA 0.641 57.041 56.400 0.000 0.000 0.979 36 E CB -1.660 28.042 29.700 0.003 0.000 1.076 36 E HN 0.713 nan 8.360 nan 0.000 0.452 37 G N 3.572 112.373 108.800 0.000 0.000 3.399 37 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.685 37 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.685 37 G C 0.315 175.217 174.900 0.002 0.000 0.952 37 G CA -0.091 45.009 45.100 0.001 0.000 0.793 37 G HN 0.620 nan 8.290 nan 0.000 0.492 38 T N -0.670 113.885 114.554 0.001 0.000 4.612 38 T HA 0.299 4.648 4.350 -0.000 0.000 0.226 38 T C 1.083 175.784 174.700 0.001 0.000 0.789 38 T CA 0.692 62.794 62.100 0.002 0.000 0.896 38 T CB -0.868 67.999 68.868 -0.001 0.000 1.419 38 T HN 1.243 nan 8.240 nan 0.000 0.898 39 N N -1.557 117.149 118.700 0.010 0.000 1.952 39 N HA 0.131 4.871 4.740 -0.000 0.000 0.228 39 N C -0.272 175.275 175.510 0.062 0.000 1.398 39 N CA -0.703 52.356 53.050 0.015 0.000 0.817 39 N CB 0.907 39.395 38.487 0.001 0.000 1.101 39 N HN 0.225 nan 8.380 nan 0.000 0.498 40 S N 0.392 116.117 115.700 0.043 0.000 2.718 40 S HA 0.734 5.204 4.470 -0.000 0.000 0.300 40 S C -0.231 174.367 174.600 -0.004 0.000 1.117 40 S CA -0.729 57.477 58.200 0.010 0.000 1.002 40 S CB 2.053 65.246 63.200 -0.012 0.000 1.092 40 S HN 0.189 nan 8.310 nan 0.000 0.542 41 V N -0.151 119.711 119.914 -0.086 0.000 2.769 41 V HA 0.779 4.899 4.120 -0.000 0.000 0.312 41 V C -0.963 175.085 176.094 -0.076 0.000 1.061 41 V CA -1.030 61.209 62.300 -0.102 0.000 0.931 41 V CB 1.355 33.036 31.823 -0.236 0.000 1.010 41 V HN 0.668 nan 8.190 nan 0.000 0.433 42 L N 5.099 126.297 121.223 -0.042 0.000 2.287 42 L HA 0.801 5.141 4.340 -0.000 0.000 0.287 42 L C -0.109 176.761 176.870 0.000 0.000 1.022 42 L CA -0.105 54.726 54.840 -0.014 0.000 0.814 42 L CB 1.423 43.476 42.059 -0.010 0.000 1.217 42 L HN 0.871 nan 8.230 nan 0.000 0.420 43 V N 2.035 121.965 119.914 0.027 0.000 2.994 43 V HA 0.653 4.773 4.120 -0.000 0.000 0.318 43 V C -0.512 175.674 176.094 0.154 0.000 1.085 43 V CA -1.012 61.322 62.300 0.057 0.000 0.998 43 V CB 1.614 33.451 31.823 0.024 0.000 1.063 43 V HN 0.828 nan 8.190 nan 0.000 0.447 44 K N 2.114 122.601 120.400 0.145 0.000 2.394 44 K HA 0.419 4.739 4.320 -0.000 0.000 0.260 44 K C -0.856 175.758 176.600 0.024 0.000 0.967 44 K CA -0.556 55.817 56.287 0.143 0.000 0.855 44 K CB 0.954 33.568 32.500 0.190 0.000 1.101 44 K HN 0.848 nan 8.250 nan 0.000 0.433 45 N N 5.065 123.736 118.700 -0.049 0.000 2.430 45 N HA 0.058 4.797 4.740 -0.000 0.000 0.265 45 N C 0.472 175.909 175.510 -0.122 0.000 1.100 45 N CA -0.114 52.906 53.050 -0.051 0.000 0.961 45 N CB 1.299 39.748 38.487 -0.063 0.000 1.075 45 N HN 0.505 nan 8.380 nan 0.000 0.478 46 L N 2.513 123.683 121.223 -0.088 0.000 2.187 46 L HA 0.219 4.559 4.340 -0.000 0.000 0.197 46 L C -0.142 176.465 176.870 -0.440 0.000 1.090 46 L CA 1.312 56.009 54.840 -0.239 0.000 0.781 46 L CB -0.299 41.703 42.059 -0.095 0.000 0.956 46 L HN 0.505 nan 8.230 nan 0.000 0.463 47 Y N -1.655 118.652 120.300 0.011 0.000 2.499 47 Y HA 0.608 5.158 4.550 -0.000 0.000 0.347 47 Y C -0.668 175.235 175.900 0.006 0.000 0.987 47 Y CA -1.157 56.947 58.100 0.006 0.000 1.044 47 Y CB 1.519 40.015 38.460 0.060 0.000 1.245 47 Y HN -0.245 nan 8.280 nan 0.000 0.461 48 L N 1.213 122.504 121.223 0.112 0.000 2.341 48 L HA 0.598 4.938 4.340 -0.000 0.000 0.267 48 L C -0.250 176.699 176.870 0.131 0.000 1.009 48 L CA -0.515 54.336 54.840 0.018 0.000 0.819 48 L CB 2.302 44.110 42.059 -0.418 0.000 1.323 48 L HN 0.607 nan 8.230 nan 0.000 0.425 49 S N 0.659 116.532 115.700 0.288 0.000 2.489 49 S HA 0.504 4.973 4.470 -0.000 0.000 0.291 49 S C -0.908 173.967 174.600 0.458 0.000 1.151 49 S CA -0.422 57.979 58.200 0.335 0.000 1.082 49 S CB 0.443 63.870 63.200 0.377 0.000 1.019 49 S HN 0.657 nan 8.310 nan 0.000 0.492 50 C N 4.485 123.993 119.300 0.346 0.000 2.250 50 C HA 0.531 4.990 4.460 -0.000 0.000 0.319 50 C C -0.107 175.022 174.990 0.232 0.000 1.124 50 C CA -0.917 58.320 59.018 0.365 0.000 1.527 50 C CB -1.106 26.804 27.740 0.284 0.000 2.001 50 C HN 0.859 nan 8.230 nan 0.000 0.435 51 D N 2.427 122.994 120.400 0.278 0.000 2.350 51 D HA 0.425 5.065 4.640 -0.000 0.000 0.245 51 D C -1.875 174.557 176.300 0.219 0.000 1.036 51 D CA -1.365 52.798 54.000 0.272 0.000 0.848 51 D CB 2.311 43.376 40.800 0.443 0.000 1.307 51 D HN 0.136 nan 8.370 nan 0.000 0.469 52 P HA -0.021 nan 4.420 nan 0.000 0.237 52 P C 0.614 178.147 177.300 0.390 0.000 1.178 52 P CA 0.468 63.788 63.100 0.366 0.000 0.766 52 P CB -0.170 31.746 31.700 0.360 0.000 0.876 53 Y N -1.803 118.610 120.300 0.188 0.000 2.384 53 Y HA -0.127 4.423 4.550 -0.000 0.000 0.289 53 Y C 1.883 177.743 175.900 -0.067 0.000 1.152 53 Y CA 0.844 58.918 58.100 -0.043 0.000 1.258 53 Y CB -1.513 36.958 38.460 0.019 0.000 0.979 53 Y HN -0.151 nan 8.280 nan 0.000 0.549 54 M N -0.043 119.233 119.600 -0.540 0.000 2.279 54 M HA -0.155 4.324 4.480 -0.000 0.000 0.264 54 M C 2.377 178.574 176.300 -0.172 0.000 1.062 54 M CA 1.327 56.381 55.300 -0.409 0.000 1.099 54 M CB -0.245 32.190 32.600 -0.275 0.000 1.394 54 M HN 0.179 nan 8.290 nan 0.000 0.426 55 R N 0.585 121.017 120.500 -0.113 0.000 2.075 55 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 55 R C 1.982 178.105 176.300 -0.294 0.000 1.126 55 R CA 1.219 57.167 56.100 -0.254 0.000 0.963 55 R CB -0.489 29.544 30.300 -0.444 0.000 0.858 55 R HN 0.339 nan 8.270 nan 0.000 0.435 56 I N 0.929 121.281 120.570 -0.363 0.000 2.439 56 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 56 I C 2.018 177.955 176.117 -0.300 0.000 1.139 56 I CA 1.013 62.100 61.300 -0.354 0.000 1.438 56 I CB -0.420 37.289 38.000 -0.486 0.000 1.085 56 I HN 0.104 nan 8.210 nan 0.000 0.427 57 R N -0.224 120.062 120.500 -0.357 0.000 2.235 57 R HA -0.042 4.298 4.340 -0.000 0.000 0.213 57 R C 1.848 177.770 176.300 -0.630 0.000 1.059 57 R CA 0.703 56.461 56.100 -0.571 0.000 0.997 57 R CB -0.250 29.522 30.300 -0.880 0.000 0.884 57 R HN 0.355 nan 8.270 nan 0.000 0.462 58 M N -0.270 119.147 119.600 -0.306 0.000 2.618 58 M HA 0.056 4.536 4.480 -0.000 0.000 0.240 58 M C 1.042 177.353 176.300 0.019 0.000 1.123 58 M CA 0.227 55.498 55.300 -0.048 0.000 1.060 58 M CB 0.428 32.981 32.600 -0.079 0.000 1.535 58 M HN -0.011 nan 8.290 nan 0.000 0.507 59 G N 0.439 109.175 108.800 -0.107 0.000 2.507 59 G HA2 0.270 4.230 3.960 -0.000 0.000 0.271 59 G HA3 0.270 4.230 3.960 -0.000 0.000 0.271 59 G C -0.549 174.140 174.900 -0.352 0.000 1.189 59 G CA -0.575 44.420 45.100 -0.176 0.000 0.859 59 G HN 0.165 nan 8.290 nan 0.000 0.542 71 A N -0.153 122.608 122.820 -0.099 0.000 2.435 71 A HA -0.003 4.316 4.320 -0.000 0.000 0.686 71 A C -0.720 176.847 177.584 -0.029 0.000 0.138 71 A CA -0.053 51.899 52.037 -0.141 0.000 0.024 71 A CB -1.597 17.378 19.000 -0.042 0.000 3.974 71 A HN 0.499 nan 8.150 nan 0.000 0.548 72 Y N 0.458 120.789 120.300 0.052 0.000 2.379 72 Y HA 0.444 4.993 4.550 -0.000 0.000 0.337 72 Y C 1.691 177.573 175.900 -0.030 0.000 1.238 72 Y CA 0.501 58.595 58.100 -0.010 0.000 1.405 72 Y CB 0.980 39.386 38.460 -0.090 0.000 1.310 72 Y HN 0.936 nan 8.280 nan 0.000 0.569 73 T N 1.157 115.776 114.554 0.108 0.000 2.756 73 T HA 0.292 4.641 4.350 -0.000 0.000 0.290 73 T C -2.785 171.819 174.700 -0.161 0.000 0.985 73 T CA -2.599 59.475 62.100 -0.044 0.000 0.955 73 T CB 0.935 69.810 68.868 0.011 0.000 0.930 73 T HN 0.249 nan 8.240 nan 0.000 0.451 74 P HA 0.049 nan 4.420 nan 0.000 0.252 74 P C 1.211 178.418 177.300 -0.155 0.000 1.126 74 P CA 1.598 64.528 63.100 -0.283 0.000 0.777 74 P CB -0.421 31.062 31.700 -0.362 0.000 0.711 75 G N 1.511 110.231 108.800 -0.133 0.000 2.176 75 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.232 75 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.232 75 G C 0.031 174.896 174.900 -0.059 0.000 0.986 75 G CA -0.260 44.791 45.100 -0.081 0.000 0.643 75 G HN 0.587 nan 8.290 nan 0.000 0.522 76 Q N 0.333 120.087 119.800 -0.076 0.000 2.345 76 Q HA 0.645 4.985 4.340 -0.000 0.000 0.268 76 Q C -2.400 173.548 176.000 -0.087 0.000 1.054 76 Q CA -1.977 53.792 55.803 -0.057 0.000 0.835 76 Q CB 1.981 30.694 28.738 -0.043 0.000 1.339 76 Q HN 0.124 nan 8.270 nan 0.000 0.447 77 P HA -0.072 nan 4.420 nan 0.000 0.266 77 P C -0.801 176.344 177.300 -0.258 0.000 1.180 77 P CA 0.413 63.467 63.100 -0.078 0.000 0.765 77 P CB 0.179 31.891 31.700 0.020 0.000 0.806 78 I N -0.729 119.596 120.570 -0.407 0.000 2.342 78 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 78 I C 0.058 175.796 176.117 -0.633 0.000 1.010 78 I CA -0.652 60.075 61.300 -0.955 0.000 1.308 78 I CB 0.576 37.890 38.000 -1.143 0.000 1.400 78 I HN 0.110 nan 8.210 nan 0.000 0.488 79 Q N 5.053 124.607 119.800 -0.410 0.000 2.259 79 Q HA 0.668 5.008 4.340 -0.000 0.000 0.249 79 Q C 0.025 176.104 176.000 0.131 0.000 0.914 79 Q CA -0.312 55.517 55.803 0.044 0.000 0.904 79 Q CB 1.853 30.723 28.738 0.220 0.000 1.213 79 Q HN 1.047 nan 8.270 nan 0.000 0.428 80 G N 0.898 109.875 108.800 0.296 0.000 2.660 80 G HA2 0.465 4.425 3.960 -0.000 0.000 0.290 80 G HA3 0.465 4.425 3.960 -0.000 0.000 0.290 80 G C -1.683 173.517 174.900 0.500 0.000 1.432 80 G CA -0.616 44.801 45.100 0.529 0.000 0.807 80 G HN 0.369 nan 8.290 nan 0.000 0.485 81 Y N -0.360 120.268 120.300 0.547 0.000 2.314 81 Y HA 0.551 5.101 4.550 -0.000 0.000 0.334 81 Y C 1.106 177.247 175.900 0.401 0.000 1.266 81 Y CA 1.222 59.589 58.100 0.444 0.000 1.391 81 Y CB 1.843 40.559 38.460 0.426 0.000 1.306 81 Y HN 0.904 nan 8.280 nan 0.000 0.558 82 G N -0.176 108.943 108.800 0.532 0.000 2.404 82 G HA2 0.368 4.328 3.960 -0.000 0.000 0.298 82 G HA3 0.368 4.328 3.960 -0.000 0.000 0.298 82 G C -2.197 172.938 174.900 0.392 0.000 1.577 82 G CA -1.027 44.309 45.100 0.394 0.000 0.847 82 G HN 0.467 nan 8.290 nan 0.000 0.598 83 V N 0.912 121.042 119.914 0.361 0.000 2.583 83 V HA 0.666 4.786 4.120 -0.000 0.000 0.287 83 V C 0.452 176.701 176.094 0.259 0.000 1.051 83 V CA 0.030 62.541 62.300 0.352 0.000 1.010 83 V CB 1.180 33.238 31.823 0.391 0.000 0.988 83 V HN 0.808 nan 8.190 nan 0.000 0.478 84 S N 3.107 118.934 115.700 0.213 0.000 2.536 84 S HA 0.604 5.074 4.470 -0.000 0.000 0.271 84 S C -0.703 173.957 174.600 0.100 0.000 1.134 84 S CA -0.833 57.446 58.200 0.131 0.000 0.897 84 S CB 2.044 65.313 63.200 0.114 0.000 1.094 84 S HN 0.748 nan 8.310 nan 0.000 0.473 85 R N 2.275 122.819 120.500 0.075 0.000 2.368 85 R HA 0.479 4.818 4.340 -0.000 0.000 0.302 85 R C -0.599 175.729 176.300 0.048 0.000 1.002 85 R CA -0.470 55.669 56.100 0.065 0.000 0.929 85 R CB 0.199 30.536 30.300 0.061 0.000 1.073 85 R HN 0.509 nan 8.270 nan 0.000 0.464 86 I N 6.680 127.273 120.570 0.039 0.000 2.471 86 I HA 0.014 4.184 4.170 -0.000 0.000 0.286 86 I C 1.027 177.165 176.117 0.035 0.000 1.079 86 I CA -0.028 61.283 61.300 0.019 0.000 1.398 86 I CB 0.638 38.657 38.000 0.031 0.000 1.403 86 I HN 0.727 nan 8.210 nan 0.000 0.530 87 I N 3.481 124.066 120.570 0.026 0.000 2.927 87 I HA 0.126 4.296 4.170 -0.000 0.000 0.268 87 I C 0.626 176.746 176.117 0.005 0.000 1.153 87 I CA 0.875 62.186 61.300 0.018 0.000 1.459 87 I CB 0.021 38.031 38.000 0.017 0.000 1.149 87 I HN 0.576 nan 8.210 nan 0.000 0.443 88 E N -0.915 119.286 120.200 0.002 0.000 2.388 88 E HA 0.444 4.793 4.350 -0.000 0.000 0.280 88 E C -1.356 175.249 176.600 0.009 0.000 1.019 88 E CA -0.244 56.158 56.400 0.004 0.000 0.806 88 E CB 2.153 31.848 29.700 -0.009 0.000 1.246 88 E HN -0.128 nan 8.360 nan 0.000 0.443 89 S N 0.153 115.869 115.700 0.026 0.000 2.541 89 S HA 0.693 5.163 4.470 -0.000 0.000 0.280 89 S C -0.008 174.622 174.600 0.050 0.000 1.112 89 S CA 0.096 58.324 58.200 0.047 0.000 0.925 89 S CB 1.322 64.577 63.200 0.092 0.000 1.067 89 S HN 0.592 nan 8.310 nan 0.000 0.479 90 G N 1.367 110.202 108.800 0.059 0.000 3.079 90 G HA2 0.172 4.132 3.960 -0.000 0.000 0.233 90 G HA3 0.172 4.132 3.960 -0.000 0.000 0.233 90 G C 0.057 175.001 174.900 0.075 0.000 1.062 90 G CA -0.067 45.062 45.100 0.049 0.000 0.809 90 G HN 0.743 nan 8.290 nan 0.000 0.535 91 H N 1.380 120.462 119.070 0.019 0.000 2.525 91 H HA 0.342 4.898 4.556 -0.000 0.000 0.339 91 H C -0.784 174.576 175.328 0.054 0.000 1.109 91 H CA -1.316 54.758 56.048 0.043 0.000 1.352 91 H CB 2.370 32.182 29.762 0.084 0.000 1.461 91 H HN -0.094 nan 8.280 nan 0.000 0.533 92 P HA -0.104 nan 4.420 nan 0.000 0.217 92 P C -0.193 177.150 177.300 0.072 0.000 1.151 92 P CA 1.178 64.269 63.100 -0.015 0.000 0.828 92 P CB 0.419 32.055 31.700 -0.106 0.000 0.788 93 D N -1.551 118.955 120.400 0.177 0.000 2.895 93 D HA 0.216 4.855 4.640 -0.000 0.000 0.258 93 D C -0.984 175.178 176.300 -0.229 0.000 1.311 93 D CA -0.014 53.990 54.000 0.005 0.000 0.843 93 D CB -0.288 40.476 40.800 -0.060 0.000 1.055 93 D HN 0.101 nan 8.370 nan 0.000 0.486 94 Y N 0.664 121.030 120.300 0.110 0.000 2.323 94 Y HA 0.185 4.734 4.550 -0.000 0.000 0.322 94 Y C -0.199 175.719 175.900 0.030 0.000 1.133 94 Y CA -1.329 56.785 58.100 0.024 0.000 1.093 94 Y CB 1.172 39.593 38.460 -0.065 0.000 1.203 94 Y HN -0.188 nan 8.280 nan 0.000 0.427 95 K N 1.171 121.663 120.400 0.154 0.000 2.139 95 K HA 0.655 4.975 4.320 -0.000 0.000 0.243 95 K C -1.044 175.616 176.600 0.100 0.000 0.983 95 K CA -1.308 55.038 56.287 0.099 0.000 0.890 95 K CB 1.454 33.987 32.500 0.055 0.000 1.090 95 K HN 0.371 nan 8.250 nan 0.000 0.445 96 K N 0.368 120.807 120.400 0.065 0.000 2.419 96 K HA 0.226 4.545 4.320 -0.000 0.000 0.282 96 K C 0.706 177.335 176.600 0.047 0.000 1.056 96 K CA 0.565 56.881 56.287 0.049 0.000 1.035 96 K CB 0.086 32.604 32.500 0.031 0.000 0.921 96 K HN 0.963 nan 8.250 nan 0.000 0.472 97 G N 1.937 110.769 108.800 0.053 0.000 2.192 97 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.193 97 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.193 97 G C -0.631 174.303 174.900 0.058 0.000 0.999 97 G CA -0.039 45.090 45.100 0.048 0.000 0.659 97 G HN 0.731 nan 8.290 nan 0.000 0.503 98 D N 0.320 120.770 120.400 0.083 0.000 2.384 98 D HA 0.703 5.343 4.640 -0.000 0.000 0.250 98 D C 0.222 176.596 176.300 0.124 0.000 1.029 98 D CA -1.007 53.051 54.000 0.097 0.000 0.990 98 D CB 0.927 41.792 40.800 0.109 0.000 1.175 98 D HN 0.040 nan 8.370 nan 0.000 0.532 99 L N 0.415 121.711 121.223 0.122 0.000 2.317 99 L HA 0.564 4.903 4.340 -0.000 0.000 0.281 99 L C -0.318 176.665 176.870 0.188 0.000 1.024 99 L CA -0.934 53.982 54.840 0.126 0.000 0.810 99 L CB 0.449 42.551 42.059 0.072 0.000 1.240 99 L HN 0.629 nan 8.230 nan 0.000 0.427 100 L N 0.826 122.156 121.223 0.177 0.000 2.309 100 L HA 0.817 5.156 4.340 -0.000 0.000 0.261 100 L C -0.922 176.135 176.870 0.312 0.000 1.021 100 L CA -0.745 54.226 54.840 0.218 0.000 0.823 100 L CB 2.152 44.245 42.059 0.057 0.000 1.366 100 L HN 0.699 nan 8.230 nan 0.000 0.423 101 W N 0.630 122.054 121.300 0.208 0.000 2.915 101 W HA 0.892 5.552 4.660 -0.001 0.000 0.337 101 W C -0.520 176.159 176.519 0.267 0.000 1.102 101 W CA -0.549 56.944 57.345 0.246 0.000 1.224 101 W CB 1.364 30.989 29.460 0.275 0.000 1.416 101 W HN 1.041 nan 8.180 nan 0.000 0.503 102 G N 1.380 110.505 108.800 0.541 0.000 2.345 102 G HA2 0.226 4.185 3.960 -0.000 0.000 0.285 102 G HA3 0.226 4.185 3.960 -0.000 0.000 0.285 102 G C -2.040 172.803 174.900 -0.095 0.000 1.297 102 G CA -1.270 43.872 45.100 0.070 0.000 0.875 102 G HN 0.613 nan 8.290 nan 0.000 0.506 103 I N 1.599 121.832 120.570 -0.561 0.000 2.363 103 I HA 0.386 4.555 4.170 -0.000 0.000 0.292 103 I C 0.856 177.032 176.117 0.099 0.000 1.075 103 I CA -0.423 60.715 61.300 -0.271 0.000 1.333 103 I CB 0.688 38.480 38.000 -0.345 0.000 1.415 103 I HN 0.529 nan 8.210 nan 0.000 0.502 104 V N 3.414 123.420 119.914 0.155 0.000 2.994 104 V HA 0.903 5.023 4.120 -0.000 0.000 0.318 104 V C 0.289 176.529 176.094 0.244 0.000 1.085 104 V CA -0.907 61.516 62.300 0.204 0.000 0.998 104 V CB 1.581 33.527 31.823 0.205 0.000 1.063 104 V HN 0.681 nan 8.190 nan 0.000 0.447 105 A N 1.455 124.402 122.820 0.212 0.000 2.302 105 A HA 0.618 4.937 4.320 -0.000 0.000 0.285 105 A C -0.774 177.013 177.584 0.338 0.000 1.105 105 A CA -0.473 51.702 52.037 0.230 0.000 0.816 105 A CB 0.335 19.421 19.000 0.143 0.000 1.067 105 A HN 0.888 nan 8.150 nan 0.000 0.489 106 W N 1.851 123.163 121.300 0.021 0.000 2.081 106 W HA 0.425 5.085 4.660 -0.000 0.000 0.433 106 W C 0.376 176.905 176.519 0.017 0.000 0.876 106 W CA -0.077 57.284 57.345 0.026 0.000 1.631 106 W CB -0.352 29.122 29.460 0.023 0.000 1.757 106 W HN 0.702 nan 8.180 nan 0.000 0.298 107 E N -0.199 120.073 120.200 0.120 0.000 2.423 107 E HA 0.206 4.555 4.350 -0.000 0.000 0.269 107 E C 0.429 176.976 176.600 -0.088 0.000 0.948 107 E CA -0.765 55.657 56.400 0.036 0.000 0.802 107 E CB 2.251 31.988 29.700 0.063 0.000 1.339 107 E HN 0.112 nan 8.360 nan 0.000 0.445 108 E N -0.200 119.881 120.200 -0.199 0.000 2.276 108 E HA 0.048 4.398 4.350 -0.000 0.000 0.193 108 E C -0.601 175.575 176.600 -0.707 0.000 0.983 108 E CA 0.534 56.644 56.400 -0.484 0.000 0.861 108 E CB 0.512 29.823 29.700 -0.647 0.000 0.817 108 E HN 0.329 nan 8.360 nan 0.000 0.485 109 Y N -0.353 119.955 120.300 0.012 0.000 2.315 109 Y HA 0.306 4.855 4.550 -0.000 0.000 0.324 109 Y C -0.625 175.288 175.900 0.021 0.000 1.062 109 Y CA -0.909 57.198 58.100 0.011 0.000 1.159 109 Y CB 2.008 40.470 38.460 0.005 0.000 1.145 109 Y HN -0.253 nan 8.280 nan 0.000 0.442 110 S N 2.204 117.995 115.700 0.151 0.000 2.501 110 S HA 0.527 4.997 4.470 -0.000 0.000 0.301 110 S C -0.973 173.666 174.600 0.066 0.000 1.096 110 S CA -0.843 57.418 58.200 0.102 0.000 1.063 110 S CB 2.156 65.410 63.200 0.090 0.000 1.042 110 S HN 0.463 nan 8.310 nan 0.000 0.494 111 V N 5.730 125.671 119.914 0.045 0.000 2.350 111 V HA 0.654 4.774 4.120 -0.000 0.000 0.276 111 V C -0.750 175.340 176.094 -0.007 0.000 1.028 111 V CA -0.557 61.748 62.300 0.008 0.000 0.860 111 V CB -0.208 31.621 31.823 0.011 0.000 0.990 111 V HN 0.773 nan 8.190 nan 0.000 0.453 112 I N 3.453 123.990 120.570 -0.055 0.000 2.892 112 I HA 0.682 4.852 4.170 -0.000 0.000 0.306 112 I C -0.337 175.680 176.117 -0.167 0.000 1.078 112 I CA -0.675 60.563 61.300 -0.102 0.000 1.032 112 I CB 2.491 40.403 38.000 -0.147 0.000 1.229 112 I HN 0.341 nan 8.210 nan 0.000 0.435 113 T N 3.585 118.036 114.554 -0.172 0.000 2.770 113 T HA 0.437 4.787 4.350 -0.000 0.000 0.297 113 T C -2.569 171.956 174.700 -0.292 0.000 0.997 113 T CA -1.099 60.915 62.100 -0.142 0.000 0.949 113 T CB 0.821 69.659 68.868 -0.048 0.000 0.941 113 T HN 0.432 nan 8.240 nan 0.000 0.457 114 P HA 0.380 nan 4.420 nan 0.000 0.280 114 P C -0.635 176.611 177.300 -0.089 0.000 1.386 114 P CA -0.292 62.535 63.100 -0.456 0.000 0.899 114 P CB 0.171 31.492 31.700 -0.631 0.000 1.098 115 M N 1.766 121.341 119.600 -0.042 0.000 2.238 115 M HA 0.157 4.637 4.480 -0.000 0.000 0.350 115 M C 1.767 178.001 176.300 -0.109 0.000 1.138 115 M CA -0.383 54.908 55.300 -0.016 0.000 1.040 115 M CB 1.576 34.187 32.600 0.018 0.000 1.639 115 M HN 0.321 nan 8.290 nan 0.000 0.451 116 T N -1.028 113.387 114.554 -0.230 0.000 2.624 116 T HA -0.241 4.108 4.350 -0.000 0.000 0.266 116 T C 0.830 174.988 174.700 -0.902 0.000 1.050 116 T CA 1.604 63.382 62.100 -0.536 0.000 1.163 116 T CB -0.433 68.070 68.868 -0.608 0.000 0.861 116 T HN 0.640 nan 8.240 nan 0.000 0.443 117 H N 0.793 119.677 119.070 -0.310 0.000 2.412 117 H HA 0.804 5.360 4.556 -0.000 0.000 0.239 117 H C 0.859 176.249 175.328 0.103 0.000 1.388 117 H CA -0.285 55.659 56.048 -0.172 0.000 1.148 117 H CB 0.348 30.240 29.762 0.217 0.000 1.637 117 H HN 0.577 nan 8.280 nan 0.000 0.542 118 A N -0.037 122.723 122.820 -0.100 0.000 1.535 118 A HA 0.115 4.435 4.320 -0.000 0.000 0.215 118 A C -0.499 176.866 177.584 -0.364 0.000 1.813 118 A CA -0.059 51.961 52.037 -0.029 0.000 1.373 118 A CB 0.473 19.477 19.000 0.006 0.000 1.304 118 A HN 0.381 nan 8.150 nan 0.000 0.391 119 H N -0.983 117.829 119.070 -0.431 0.000 2.547 119 H HA 0.684 5.239 4.556 -0.000 0.000 0.342 119 H C -1.634 173.278 175.328 -0.693 0.000 1.048 119 H CA -0.446 55.350 56.048 -0.421 0.000 1.204 119 H CB 1.016 30.619 29.762 -0.266 0.000 1.493 119 H HN 0.270 nan 8.280 nan 0.000 0.511 120 F N 1.106 120.764 119.950 -0.486 0.000 2.529 120 F HA 0.353 4.880 4.527 -0.000 0.000 0.320 120 F C 0.371 176.099 175.800 -0.120 0.000 1.118 120 F CA -1.078 56.653 58.000 -0.448 0.000 0.915 120 F CB 1.631 40.027 39.000 -1.007 0.000 1.161 120 F HN 0.289 nan 8.300 nan 0.000 0.445 121 K N 3.402 123.951 120.400 0.248 0.000 2.322 121 K HA 0.501 4.820 4.320 -0.000 0.000 0.283 121 K C -0.759 175.987 176.600 0.244 0.000 1.042 121 K CA -0.172 56.264 56.287 0.250 0.000 0.958 121 K CB 0.536 33.054 32.500 0.029 0.000 0.984 121 K HN 0.620 nan 8.250 nan 0.000 0.473 122 I N 4.553 125.218 120.570 0.158 0.000 2.331 122 I HA 0.080 4.250 4.170 -0.000 0.000 0.292 122 I C 0.586 176.727 176.117 0.040 0.000 0.998 122 I CA -0.167 61.145 61.300 0.021 0.000 1.267 122 I CB 1.678 39.509 38.000 -0.282 0.000 1.386 122 I HN 0.711 nan 8.210 nan 0.000 0.476 123 Q N 2.807 122.658 119.800 0.085 0.000 2.280 123 Q HA 0.209 4.549 4.340 -0.000 0.000 0.244 123 Q C -0.325 175.585 176.000 -0.150 0.000 0.847 123 Q CA 0.366 56.154 55.803 -0.026 0.000 0.945 123 Q CB 0.705 29.413 28.738 -0.050 0.000 1.115 123 Q HN 0.503 nan 8.270 nan 0.000 0.513 124 H N 0.160 119.282 119.070 0.086 0.000 2.691 124 H HA 0.188 4.744 4.556 -0.000 0.000 0.281 124 H C 0.193 175.601 175.328 0.133 0.000 1.121 124 H CA 0.161 56.277 56.048 0.113 0.000 1.254 124 H CB 1.072 30.924 29.762 0.150 0.000 1.390 124 H HN 0.140 nan 8.280 nan 0.000 0.491 125 T N -1.603 113.026 114.554 0.126 0.000 3.163 125 T HA -0.085 4.265 4.350 -0.000 0.000 0.252 125 T C 0.751 175.500 174.700 0.082 0.000 1.056 125 T CA -0.412 61.747 62.100 0.098 0.000 0.947 125 T CB -0.053 68.844 68.868 0.047 0.000 1.016 125 T HN 0.509 nan 8.240 nan 0.000 0.554 126 D N 0.814 121.271 120.400 0.094 0.000 2.460 126 D HA 0.205 4.844 4.640 -0.000 0.000 0.229 126 D C 0.151 176.464 176.300 0.022 0.000 1.170 126 D CA -0.345 53.685 54.000 0.051 0.000 0.827 126 D CB 0.383 41.217 40.800 0.057 0.000 0.973 126 D HN 0.356 nan 8.370 nan 0.000 0.496 127 V N 0.016 119.939 119.914 0.016 0.000 3.147 127 V HA 0.381 4.501 4.120 -0.000 0.000 0.306 127 V C -2.587 173.424 176.094 -0.138 0.000 1.209 127 V CA -1.977 60.280 62.300 -0.072 0.000 1.023 127 V CB 2.418 34.244 31.823 0.005 0.000 1.059 127 V HN -0.156 nan 8.190 nan 0.000 0.435 128 P HA 0.156 nan 4.420 nan 0.000 0.266 128 P C 0.348 177.562 177.300 -0.143 0.000 1.195 128 P CA -0.031 62.859 63.100 -0.350 0.000 0.768 128 P CB 0.309 31.620 31.700 -0.649 0.000 0.838 129 L N 1.763 122.946 121.223 -0.067 0.000 2.599 129 L HA -0.023 4.317 4.340 -0.000 0.000 0.230 129 L C 1.886 178.583 176.870 -0.287 0.000 1.141 129 L CA 1.225 56.085 54.840 0.033 0.000 0.877 129 L CB -1.913 40.244 42.059 0.164 0.000 1.009 129 L HN 0.396 nan 8.230 nan 0.000 0.447 130 S N -1.942 113.410 115.700 -0.580 0.000 2.446 130 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 130 S C 1.929 176.504 174.600 -0.042 0.000 1.016 130 S CA 0.245 58.063 58.200 -0.637 0.000 0.943 130 S CB -0.515 62.373 63.200 -0.521 0.000 0.786 130 S HN 0.457 nan 8.310 nan 0.000 0.508 131 Y N -0.142 120.048 120.300 -0.184 0.000 2.497 131 Y HA 0.012 4.562 4.550 -0.000 0.000 0.292 131 Y C 1.266 176.963 175.900 -0.339 0.000 1.137 131 Y CA 0.496 58.445 58.100 -0.251 0.000 1.285 131 Y CB -0.171 38.105 38.460 -0.305 0.000 0.991 131 Y HN 0.323 nan 8.280 nan 0.000 0.556 132 Y N -0.398 119.850 120.300 -0.085 0.000 2.470 132 Y HA -0.048 4.502 4.550 -0.000 0.000 0.284 132 Y C 1.939 177.633 175.900 -0.344 0.000 1.188 132 Y CA 0.559 58.520 58.100 -0.231 0.000 1.269 132 Y CB 0.185 38.605 38.460 -0.066 0.000 1.094 132 Y HN 0.096 nan 8.280 nan 0.000 0.518 133 T N -5.202 109.312 114.554 -0.068 0.000 2.990 133 T HA 0.341 4.691 4.350 -0.000 0.000 0.250 133 T C 1.429 176.078 174.700 -0.085 0.000 1.041 133 T CA 0.556 62.635 62.100 -0.036 0.000 1.010 133 T CB 0.346 69.277 68.868 0.105 0.000 1.003 133 T HN 0.240 nan 8.240 nan 0.000 0.499 134 G N 0.993 109.724 108.800 -0.115 0.000 2.542 134 G HA2 0.397 4.357 3.960 -0.000 0.000 0.208 134 G HA3 0.397 4.357 3.960 -0.000 0.000 0.208 134 G C 0.890 175.611 174.900 -0.297 0.000 1.976 134 G CA -0.044 45.021 45.100 -0.058 0.000 0.722 134 G HN 0.255 nan 8.290 nan 0.000 0.798 135 L N 0.009 120.750 121.223 -0.804 0.000 2.013 135 L HA 0.063 4.402 4.340 -0.000 0.000 0.212 135 L C 2.005 178.678 176.870 -0.328 0.000 1.073 135 L CA 1.352 55.664 54.840 -0.879 0.000 0.753 135 L CB -0.088 41.108 42.059 -1.438 0.000 0.890 135 L HN 0.200 nan 8.230 nan 0.000 0.432 136 L N -1.313 119.647 121.223 -0.438 0.000 2.910 136 L HA 0.304 4.643 4.340 -0.000 0.000 0.252 136 L C 0.738 177.449 176.870 -0.265 0.000 1.195 136 L CA -0.224 54.368 54.840 -0.412 0.000 1.003 136 L CB 0.478 41.883 42.059 -1.090 0.000 1.328 136 L HN 0.158 nan 8.230 nan 0.000 0.540 137 G N -0.954 107.589 108.800 -0.429 0.000 3.122 137 G HA2 0.198 4.157 3.960 -0.000 0.000 0.180 137 G HA3 0.198 4.157 3.960 -0.000 0.000 0.180 137 G C 0.483 174.958 174.900 -0.709 0.000 1.279 137 G CA -0.400 44.080 45.100 -1.034 0.000 0.987 137 G HN -0.160 nan 8.290 nan 0.000 0.589 138 M N 0.154 119.313 119.600 -0.735 0.000 2.319 138 M HA 0.084 4.563 4.480 -0.000 0.000 0.265 138 M C -0.704 175.489 176.300 -0.178 0.000 1.068 138 M CA 0.957 56.058 55.300 -0.332 0.000 1.118 138 M CB -1.384 30.849 32.600 -0.612 0.000 1.395 138 M HN 0.115 nan 8.290 nan 0.000 0.435 139 P HA -0.045 nan 4.420 nan 0.000 0.218 139 P C 1.310 178.575 177.300 -0.059 0.000 1.149 139 P CA 1.739 64.813 63.100 -0.044 0.000 0.817 139 P CB -0.363 31.353 31.700 0.026 0.000 0.785 140 G N -1.222 107.514 108.800 -0.106 0.000 2.464 140 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 140 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 140 G C 1.428 176.083 174.900 -0.408 0.000 1.138 140 G CA 0.450 45.488 45.100 -0.103 0.000 0.793 140 G HN 0.155 nan 8.290 nan 0.000 0.539 141 M N 1.316 120.615 119.600 -0.503 0.000 2.254 141 M HA 0.067 4.546 4.480 -0.000 0.000 0.265 141 M C 2.427 178.578 176.300 -0.249 0.000 1.066 141 M CA 1.399 56.332 55.300 -0.610 0.000 1.123 141 M CB -0.678 31.848 32.600 -0.123 0.000 1.388 141 M HN 0.100 nan 8.290 nan 0.000 0.425 142 T N 0.132 114.635 114.554 -0.084 0.000 2.833 142 T HA -0.018 4.332 4.350 -0.000 0.000 0.269 142 T C 1.766 176.513 174.700 0.077 0.000 1.054 142 T CA 1.360 63.521 62.100 0.101 0.000 1.135 142 T CB -0.516 68.447 68.868 0.158 0.000 0.869 142 T HN 0.502 nan 8.240 nan 0.000 0.466 143 A N 0.004 122.769 122.820 -0.091 0.000 1.975 143 A HA 0.101 4.420 4.320 -0.000 0.000 0.215 143 A C 2.021 179.459 177.584 -0.243 0.000 1.170 143 A CA 0.667 52.556 52.037 -0.246 0.000 0.656 143 A CB -0.728 18.119 19.000 -0.255 0.000 0.821 143 A HN 0.500 nan 8.150 nan 0.000 0.449 144 Y N 0.690 120.804 120.300 -0.309 0.000 2.109 144 Y HA -0.062 4.488 4.550 -0.000 0.000 0.285 144 Y C 2.702 178.474 175.900 -0.212 0.000 1.131 144 Y CA 1.464 59.461 58.100 -0.171 0.000 1.121 144 Y CB -0.541 37.801 38.460 -0.197 0.000 0.987 144 Y HN 0.287 nan 8.280 nan 0.000 0.495 145 A N -0.279 122.374 122.820 -0.279 0.000 1.902 145 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 145 A C 2.407 179.352 177.584 -1.066 0.000 1.181 145 A CA 1.746 53.345 52.037 -0.730 0.000 0.623 145 A CB -1.602 16.803 19.000 -0.991 0.000 0.818 145 A HN 0.590 nan 8.150 nan 0.000 0.443 146 G N -2.252 106.009 108.800 -0.898 0.000 2.464 146 G HA2 -0.044 3.915 3.960 -0.000 0.000 0.217 146 G HA3 -0.044 3.915 3.960 -0.000 0.000 0.217 146 G C 1.414 176.163 174.900 -0.251 0.000 1.138 146 G CA 0.905 45.479 45.100 -0.875 0.000 0.793 146 G HN 0.494 nan 8.290 nan 0.000 0.539 147 F N -0.601 119.067 119.950 -0.470 0.000 2.262 147 F HA 0.242 4.769 4.527 -0.000 0.000 0.292 147 F C 2.239 177.753 175.800 -0.477 0.000 1.081 147 F CA 0.559 58.259 58.000 -0.500 0.000 1.355 147 F CB 0.408 38.957 39.000 -0.751 0.000 1.069 147 F HN 0.156 nan 8.300 nan 0.000 0.506 148 Y N -0.301 119.711 120.300 -0.479 0.000 2.490 148 Y HA -0.024 4.526 4.550 -0.000 0.000 0.285 148 Y C 1.890 177.538 175.900 -0.420 0.000 1.117 148 Y CA 0.364 58.135 58.100 -0.549 0.000 1.262 148 Y CB 0.134 38.207 38.460 -0.645 0.000 1.043 148 Y HN 0.051 nan 8.280 nan 0.000 0.553 149 E N -0.536 119.531 120.200 -0.223 0.000 2.094 149 E HA -0.050 4.299 4.350 -0.000 0.000 0.193 149 E C 2.145 178.657 176.600 -0.147 0.000 0.950 149 E CA 0.699 57.023 56.400 -0.126 0.000 0.842 149 E CB -0.321 29.395 29.700 0.026 0.000 0.816 149 E HN 0.016 nan 8.360 nan 0.000 0.465 150 V N 0.077 119.852 119.914 -0.232 0.000 2.548 150 V HA -0.199 3.920 4.120 -0.000 0.000 0.249 150 V C 1.939 177.949 176.094 -0.140 0.000 1.055 150 V CA 1.289 63.478 62.300 -0.185 0.000 1.065 150 V CB -0.158 31.438 31.823 -0.379 0.000 0.681 150 V HN 0.410 nan 8.190 nan 0.000 0.462 151 C N 0.392 119.575 119.300 -0.195 0.000 2.634 151 C HA 0.123 4.583 4.460 -0.000 0.000 0.268 151 C C 1.674 176.547 174.990 -0.194 0.000 1.322 151 C CA 0.055 58.982 59.018 -0.152 0.000 1.737 151 C CB -1.088 26.559 27.740 -0.155 0.000 1.976 151 C HN 0.831 nan 8.230 nan 0.000 0.547 152 S N 0.975 116.537 115.700 -0.231 0.000 3.254 152 S HA -0.158 4.312 4.470 -0.000 0.000 0.327 152 S C -2.272 172.209 174.600 -0.198 0.000 0.892 152 S CA 0.091 58.175 58.200 -0.193 0.000 1.357 152 S CB -1.638 61.498 63.200 -0.106 0.000 1.022 152 S HN 0.648 nan 8.310 nan 0.000 0.524 153 P HA 0.648 nan 4.420 nan 0.000 0.288 153 P C -0.375 176.863 177.300 -0.103 0.000 1.267 153 P CA -0.596 62.359 63.100 -0.240 0.000 0.815 153 P CB 1.362 32.761 31.700 -0.502 0.000 0.989 154 K N 1.568 121.948 120.400 -0.034 0.000 2.221 154 K HA 0.278 4.598 4.320 -0.000 0.000 0.243 154 K C -0.014 176.616 176.600 0.050 0.000 0.968 154 K CA -0.824 55.466 56.287 0.005 0.000 0.846 154 K CB 1.144 33.646 32.500 0.004 0.000 1.141 154 K HN 0.480 nan 8.250 nan 0.000 0.434 155 E N 1.403 121.640 120.200 0.062 0.000 2.354 155 E HA 0.335 4.684 4.350 -0.000 0.000 0.269 155 E C 0.324 176.974 176.600 0.082 0.000 1.036 155 E CA 0.014 56.465 56.400 0.086 0.000 0.876 155 E CB 0.778 30.526 29.700 0.079 0.000 1.009 155 E HN 0.768 nan 8.360 nan 0.000 0.416 156 G N 2.502 111.364 108.800 0.104 0.000 2.317 156 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.227 156 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.227 156 G C 0.051 175.024 174.900 0.122 0.000 1.042 156 G CA 0.078 45.240 45.100 0.103 0.000 0.623 156 G HN 0.615 nan 8.290 nan 0.000 0.509 157 E N 2.222 122.491 120.200 0.116 0.000 2.442 157 E HA 0.367 4.716 4.350 -0.000 0.000 0.262 157 E C 0.700 177.412 176.600 0.187 0.000 1.004 157 E CA 0.875 57.349 56.400 0.124 0.000 0.928 157 E CB 0.427 30.187 29.700 0.101 0.000 0.937 157 E HN 0.507 nan 8.360 nan 0.000 0.446 158 T N -0.766 113.907 114.554 0.199 0.000 2.767 158 T HA 0.401 4.750 4.350 -0.000 0.000 0.288 158 T C -0.096 174.778 174.700 0.290 0.000 0.963 158 T CA -0.953 61.345 62.100 0.330 0.000 1.019 158 T CB 0.820 69.924 68.868 0.393 0.000 0.923 158 T HN 0.084 nan 8.240 nan 0.000 0.468 159 V N 4.418 124.542 119.914 0.351 0.000 2.472 159 V HA 0.463 4.583 4.120 -0.000 0.000 0.290 159 V C -0.881 175.466 176.094 0.422 0.000 1.037 159 V CA -0.953 61.522 62.300 0.291 0.000 0.908 159 V CB 1.060 32.966 31.823 0.138 0.000 0.985 159 V HN 0.895 nan 8.190 nan 0.000 0.454 160 Y N 4.365 124.839 120.300 0.289 0.000 2.350 160 Y HA 0.713 5.263 4.550 -0.000 0.000 0.338 160 Y C -0.604 175.531 175.900 0.391 0.000 0.961 160 Y CA -1.272 57.054 58.100 0.377 0.000 1.100 160 Y CB 1.975 40.620 38.460 0.308 0.000 1.179 160 Y HN 0.399 nan 8.280 nan 0.000 0.454 161 V N 4.897 124.626 119.914 -0.309 0.000 2.448 161 V HA 0.581 4.701 4.120 -0.000 0.000 0.295 161 V C -0.419 175.373 176.094 -0.502 0.000 1.025 161 V CA -0.881 61.253 62.300 -0.277 0.000 0.859 161 V CB 1.257 32.956 31.823 -0.206 0.000 0.988 161 V HN 0.817 nan 8.190 nan 0.000 0.431 162 S N 2.693 118.215 115.700 -0.298 0.000 2.525 162 S HA 0.725 5.194 4.470 -0.000 0.000 0.290 162 S C 0.622 175.169 174.600 -0.088 0.000 1.152 162 S CA -0.086 57.997 58.200 -0.196 0.000 1.072 162 S CB 1.556 64.732 63.200 -0.040 0.000 1.027 162 S HN 2.438 nan 8.310 nan 0.000 0.500 163 A N 0.616 123.403 122.820 -0.056 0.000 2.511 163 A HA -0.094 4.226 4.320 -0.000 0.000 0.297 163 A C 1.484 179.049 177.584 -0.032 0.000 1.476 163 A CA 0.695 52.723 52.037 -0.015 0.000 0.757 163 A CB -2.038 16.950 19.000 -0.020 0.000 1.072 163 A HN 1.939 nan 8.150 nan 0.000 0.413 164 A N 0.367 123.168 122.820 -0.031 0.000 2.015 164 A HA 0.119 4.439 4.320 -0.000 0.000 0.219 164 A C 2.445 179.970 177.584 -0.098 0.000 1.163 164 A CA 1.974 54.003 52.037 -0.013 0.000 0.646 164 A CB -0.848 18.211 19.000 0.098 0.000 0.806 164 A HN 1.995 nan 8.150 nan 0.000 0.448 165 S N -0.134 115.512 115.700 -0.090 0.000 2.356 165 S HA 0.123 4.593 4.470 -0.000 0.000 0.223 165 S C 1.315 175.818 174.600 -0.161 0.000 1.032 165 S CA 0.742 58.886 58.200 -0.093 0.000 1.005 165 S CB -0.979 62.199 63.200 -0.036 0.000 0.867 165 S HN 0.748 nan 8.310 nan 0.000 0.449 166 G N -0.488 108.224 108.800 -0.147 0.000 2.531 166 G HA2 0.589 4.549 3.960 -0.000 0.000 0.313 166 G HA3 0.589 4.549 3.960 -0.000 0.000 0.313 166 G C 1.048 175.824 174.900 -0.208 0.000 1.238 166 G CA -0.381 44.619 45.100 -0.168 0.000 0.994 166 G HN 0.532 nan 8.290 nan 0.000 0.493 167 A N -0.945 121.769 122.820 -0.176 0.000 1.827 167 A HA -0.248 4.072 4.320 -0.000 0.000 0.262 167 A C 2.448 180.038 177.584 0.010 0.000 2.408 167 A CA 3.348 55.342 52.037 -0.072 0.000 0.827 167 A CB -1.267 17.739 19.000 0.011 0.000 0.840 167 A HN 0.942 nan 8.150 nan 0.000 0.513 168 V N -0.905 119.003 119.914 -0.009 0.000 2.379 168 V HA -0.000 4.119 4.120 -0.000 0.000 0.243 168 V C 2.853 178.853 176.094 -0.157 0.000 1.035 168 V CA 1.886 64.173 62.300 -0.022 0.000 1.035 168 V CB -1.518 30.367 31.823 0.103 0.000 0.673 168 V HN 0.771 nan 8.190 nan 0.000 0.457 169 G N 0.699 109.417 108.800 -0.136 0.000 2.469 169 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 169 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 169 G C 1.429 176.179 174.900 -0.249 0.000 1.136 169 G CA 1.140 46.125 45.100 -0.192 0.000 0.759 169 G HN 0.694 nan 8.290 nan 0.000 0.562 170 Q N -0.635 118.970 119.800 -0.325 0.000 2.378 170 Q HA 0.220 4.559 4.340 -0.000 0.000 0.205 170 Q C 2.256 178.033 176.000 -0.373 0.000 0.954 170 Q CA 0.494 55.973 55.803 -0.540 0.000 0.901 170 Q CB -0.176 27.902 28.738 -1.099 0.000 0.981 170 Q HN 0.421 nan 8.270 nan 0.000 0.483 171 L N 0.574 121.658 121.223 -0.232 0.000 2.202 171 L HA 0.013 4.352 4.340 -0.000 0.000 0.205 171 L C 2.064 178.733 176.870 -0.335 0.000 1.083 171 L CA 0.721 55.455 54.840 -0.177 0.000 0.790 171 L CB 0.036 42.047 42.059 -0.080 0.000 0.942 171 L HN 0.011 nan 8.230 nan 0.000 0.452 172 V N -0.005 119.589 119.914 -0.534 0.000 2.392 172 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 172 V C 2.480 178.015 176.094 -0.931 0.000 1.059 172 V CA 1.915 63.697 62.300 -0.862 0.000 1.051 172 V CB -1.603 29.552 31.823 -1.113 0.000 0.658 172 V HN 0.606 nan 8.190 nan 0.000 0.455 173 G N -1.784 106.599 108.800 -0.695 0.000 2.430 173 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 173 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 173 G C 1.506 176.117 174.900 -0.481 0.000 1.146 173 G CA 0.323 44.921 45.100 -0.838 0.000 0.793 173 G HN 0.510 nan 8.290 nan 0.000 0.537 174 Q N -0.438 119.230 119.800 -0.221 0.000 2.123 174 Q HA 0.163 4.503 4.340 -0.000 0.000 0.199 174 Q C 2.522 178.451 176.000 -0.119 0.000 0.966 174 Q CA 0.495 56.257 55.803 -0.068 0.000 0.845 174 Q CB -0.101 28.640 28.738 0.007 0.000 0.907 174 Q HN 0.423 nan 8.270 nan 0.000 0.439 175 L N -0.299 120.790 121.223 -0.223 0.000 2.217 175 L HA -0.068 4.272 4.340 -0.000 0.000 0.211 175 L C 2.325 179.096 176.870 -0.165 0.000 1.107 175 L CA 0.683 55.446 54.840 -0.128 0.000 0.783 175 L CB -0.379 41.547 42.059 -0.221 0.000 0.919 175 L HN 0.172 nan 8.230 nan 0.000 0.442 176 A N -0.912 121.617 122.820 -0.485 0.000 1.930 176 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 176 A C 1.936 179.467 177.584 -0.088 0.000 1.176 176 A CA 0.971 52.822 52.037 -0.308 0.000 0.632 176 A CB -0.071 18.594 19.000 -0.558 0.000 0.819 176 A HN 0.017 nan 8.150 nan 0.000 0.445 177 K N -0.518 119.815 120.400 -0.112 0.000 2.862 177 K HA 0.415 4.735 4.320 -0.000 0.000 0.229 177 K C 0.300 176.902 176.600 0.005 0.000 1.107 177 K CA 0.110 56.379 56.287 -0.031 0.000 1.222 177 K CB -0.053 32.429 32.500 -0.031 0.000 1.067 177 K HN 0.574 nan 8.250 nan 0.000 0.464 178 M N -1.569 118.048 119.600 0.027 0.000 1.999 178 M HA 0.143 4.623 4.480 -0.000 0.000 0.312 178 M C 1.431 177.796 176.300 0.108 0.000 0.982 178 M CA 0.093 55.421 55.300 0.047 0.000 1.125 178 M CB 0.462 33.083 32.600 0.036 0.000 2.053 178 M HN 0.093 nan 8.290 nan 0.000 0.703 179 M N -0.432 119.258 119.600 0.150 0.000 2.248 179 M HA 0.119 4.599 4.480 -0.000 0.000 0.265 179 M C 0.925 177.305 176.300 0.133 0.000 1.079 179 M CA 1.772 57.184 55.300 0.185 0.000 1.150 179 M CB 0.646 33.414 32.600 0.281 0.000 1.366 179 M HN 0.470 nan 8.290 nan 0.000 0.433 180 G N -0.197 108.673 108.800 0.118 0.000 2.161 180 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.140 180 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.140 180 G C -0.371 174.602 174.900 0.122 0.000 1.040 180 G CA -0.633 44.529 45.100 0.104 0.000 0.735 180 G HN 0.426 nan 8.290 nan 0.000 0.496 181 C N 0.068 119.447 119.300 0.132 0.000 2.398 181 C HA 0.662 5.122 4.460 -0.000 0.000 0.364 181 C C 0.433 175.522 174.990 0.165 0.000 1.219 181 C CA -0.714 58.402 59.018 0.163 0.000 2.312 181 C CB 0.525 28.375 27.740 0.183 0.000 2.428 181 C HN 0.453 nan 8.230 nan 0.000 0.564 182 Y N 1.738 122.089 120.300 0.085 0.000 2.350 182 Y HA 0.534 5.084 4.550 -0.000 0.000 0.340 182 Y C -0.276 175.678 175.900 0.089 0.000 1.006 182 Y CA -0.129 58.019 58.100 0.081 0.000 1.166 182 Y CB 0.497 39.022 38.460 0.108 0.000 1.168 182 Y HN 0.506 nan 8.280 nan 0.000 0.502 183 V N 6.562 126.386 119.914 -0.151 0.000 2.495 183 V HA 0.598 4.718 4.120 -0.000 0.000 0.298 183 V C -0.755 175.203 176.094 -0.227 0.000 1.031 183 V CA -1.027 61.140 62.300 -0.223 0.000 0.871 183 V CB 1.232 32.675 31.823 -0.633 0.000 0.988 183 V HN 0.531 nan 8.190 nan 0.000 0.432 184 V N 3.040 122.971 119.914 0.027 0.000 2.588 184 V HA 0.898 5.018 4.120 -0.000 0.000 0.304 184 V C 0.571 176.852 176.094 0.312 0.000 1.042 184 V CA -0.081 62.342 62.300 0.204 0.000 0.877 184 V CB 1.941 33.882 31.823 0.197 0.000 0.996 184 V HN 1.091 nan 8.190 nan 0.000 0.425 185 G N 2.292 111.323 108.800 0.385 0.000 2.511 185 G HA2 0.773 4.733 3.960 -0.000 0.000 0.318 185 G HA3 0.773 4.733 3.960 -0.000 0.000 0.318 185 G C -0.667 174.233 174.900 -0.000 0.000 1.210 185 G CA -0.451 44.807 45.100 0.264 0.000 0.969 185 G HN 0.916 nan 8.290 nan 0.000 0.484 186 S N -1.177 114.430 115.700 -0.155 0.000 2.548 186 S HA 0.903 5.373 4.470 -0.000 0.000 0.286 186 S C -0.401 174.187 174.600 -0.020 0.000 1.098 186 S CA -0.242 57.769 58.200 -0.315 0.000 0.930 186 S CB 2.035 64.915 63.200 -0.534 0.000 1.070 186 S HN 1.938 nan 8.310 nan 0.000 0.480 187 A N 1.269 124.117 122.820 0.046 0.000 2.593 187 A HA 0.889 5.208 4.320 -0.000 0.000 0.290 187 A C 0.785 178.334 177.584 -0.058 0.000 1.126 187 A CA -0.483 51.608 52.037 0.090 0.000 0.695 187 A CB 0.581 19.583 19.000 0.002 0.000 1.290 187 A HN 1.306 nan 8.150 nan 0.000 0.414 188 G N 0.106 108.841 108.800 -0.108 0.000 2.404 188 G HA2 0.266 4.225 3.960 -0.000 0.000 0.214 188 G HA3 0.266 4.225 3.960 -0.000 0.000 0.214 188 G C 0.870 175.644 174.900 -0.210 0.000 1.189 188 G CA 1.542 46.460 45.100 -0.305 0.000 0.789 188 G HN 1.579 nan 8.290 nan 0.000 0.533 189 S N -0.632 115.005 115.700 -0.106 0.000 2.718 189 S HA 0.415 4.885 4.470 -0.000 0.000 0.300 189 S C 1.080 175.644 174.600 -0.059 0.000 1.117 189 S CA -0.041 58.113 58.200 -0.076 0.000 1.002 189 S CB 2.099 65.268 63.200 -0.051 0.000 1.092 189 S HN 0.474 nan 8.310 nan 0.000 0.542 190 K N 0.558 120.930 120.400 -0.046 0.000 2.097 190 K HA -0.190 4.129 4.320 -0.000 0.000 0.206 190 K C 1.656 178.231 176.600 -0.041 0.000 1.049 190 K CA 1.763 58.028 56.287 -0.036 0.000 0.933 190 K CB -0.547 31.936 32.500 -0.029 0.000 0.717 190 K HN 0.824 nan 8.250 nan 0.000 0.442 191 E N 1.722 121.896 120.200 -0.043 0.000 2.152 191 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 191 E C 1.718 178.284 176.600 -0.056 0.000 0.983 191 E CA 0.786 57.156 56.400 -0.049 0.000 0.818 191 E CB 0.014 29.688 29.700 -0.043 0.000 0.758 191 E HN 0.298 nan 8.360 nan 0.000 0.467 192 K N 0.576 120.948 120.400 -0.048 0.000 2.103 192 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 192 K C 2.073 178.641 176.600 -0.053 0.000 1.052 192 K CA 1.205 57.467 56.287 -0.042 0.000 0.945 192 K CB 0.047 32.527 32.500 -0.034 0.000 0.722 192 K HN 0.016 nan 8.250 nan 0.000 0.443 193 V N 1.928 121.809 119.914 -0.054 0.000 2.667 193 V HA -0.182 3.938 4.120 -0.000 0.000 0.252 193 V C 1.295 177.345 176.094 -0.074 0.000 1.065 193 V CA 1.627 63.893 62.300 -0.056 0.000 1.083 193 V CB -0.325 31.483 31.823 -0.026 0.000 0.692 193 V HN 0.265 nan 8.190 nan 0.000 0.468 194 D N -0.070 120.284 120.400 -0.077 0.000 2.277 194 D HA -0.013 4.627 4.640 -0.000 0.000 0.208 194 D C 2.056 178.271 176.300 -0.141 0.000 0.962 194 D CA 0.765 54.709 54.000 -0.092 0.000 0.865 194 D CB 0.105 40.858 40.800 -0.079 0.000 0.939 194 D HN 0.351 nan 8.370 nan 0.000 0.510 195 L N 0.258 121.381 121.223 -0.166 0.000 2.217 195 L HA -0.035 4.305 4.340 -0.000 0.000 0.211 195 L C 2.363 179.032 176.870 -0.335 0.000 1.107 195 L CA 0.379 55.052 54.840 -0.278 0.000 0.783 195 L CB -0.159 41.763 42.059 -0.228 0.000 0.919 195 L HN 0.011 nan 8.230 nan 0.000 0.442 196 L N -0.428 120.642 121.223 -0.254 0.000 2.141 196 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 196 L C 2.369 178.971 176.870 -0.447 0.000 1.094 196 L CA 1.364 55.894 54.840 -0.516 0.000 0.763 196 L CB -0.387 41.332 42.059 -0.567 0.000 0.908 196 L HN 0.269 nan 8.230 nan 0.000 0.437 197 K N -1.220 119.042 120.400 -0.229 0.000 2.244 197 K HA 0.048 4.368 4.320 -0.000 0.000 0.200 197 K C 2.079 178.599 176.600 -0.133 0.000 1.052 197 K CA 0.785 56.996 56.287 -0.126 0.000 0.980 197 K CB 0.087 32.543 32.500 -0.075 0.000 0.838 197 K HN 0.097 nan 8.250 nan 0.000 0.481 198 T N 1.502 115.949 114.554 -0.179 0.000 2.732 198 T HA -0.093 4.257 4.350 -0.000 0.000 0.261 198 T C 1.877 176.444 174.700 -0.221 0.000 1.040 198 T CA 1.325 63.318 62.100 -0.178 0.000 1.145 198 T CB 0.106 68.865 68.868 -0.182 0.000 0.866 198 T HN 0.163 nan 8.240 nan 0.000 0.427 199 K N -0.616 119.555 120.400 -0.381 0.000 2.172 199 K HA 0.131 4.451 4.320 -0.000 0.000 0.203 199 K C 1.614 177.972 176.600 -0.402 0.000 1.040 199 K CA 0.451 56.434 56.287 -0.506 0.000 0.974 199 K CB 0.046 32.013 32.500 -0.888 0.000 0.857 199 K HN 0.187 nan 8.250 nan 0.000 0.464 200 F N 0.925 120.780 119.950 -0.159 0.000 2.664 200 F HA 0.285 4.812 4.527 -0.000 0.000 0.296 200 F C 1.078 176.892 175.800 0.024 0.000 1.125 200 F CA 0.495 58.433 58.000 -0.104 0.000 1.444 200 F CB -0.203 38.645 39.000 -0.254 0.000 1.114 200 F HN 0.246 nan 8.300 nan 0.000 0.576 201 G N 1.525 110.378 108.800 0.089 0.000 2.367 201 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.295 201 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.295 201 G C 0.122 175.165 174.900 0.238 0.000 1.019 201 G CA -0.257 44.901 45.100 0.096 0.000 1.224 201 G HN 0.339 nan 8.290 nan 0.000 0.510 202 F N -0.733 119.200 119.950 -0.028 0.000 2.362 202 F HA 0.255 4.782 4.527 -0.000 0.000 0.311 202 F C 1.575 177.284 175.800 -0.150 0.000 1.161 202 F CA -0.919 57.027 58.000 -0.090 0.000 1.085 202 F CB 0.708 39.664 39.000 -0.074 0.000 1.311 202 F HN 0.114 nan 8.300 nan 0.000 0.524 203 D N -0.528 119.825 120.400 -0.078 0.000 2.213 203 D HA -0.030 4.610 4.640 -0.000 0.000 0.205 203 D C -0.117 176.051 176.300 -0.220 0.000 0.961 203 D CA 1.391 55.200 54.000 -0.319 0.000 0.853 203 D CB 0.311 40.549 40.800 -0.936 0.000 0.967 203 D HN 0.361 nan 8.370 nan 0.000 0.496 204 D N -1.411 118.906 120.400 -0.139 0.000 2.622 204 D HA 0.594 5.234 4.640 -0.000 0.000 0.255 204 D C -1.692 174.679 176.300 0.118 0.000 1.246 204 D CA -0.546 53.452 54.000 -0.004 0.000 0.795 204 D CB 2.222 43.016 40.800 -0.011 0.000 1.369 204 D HN 0.002 nan 8.370 nan 0.000 0.425 205 A N 0.353 123.265 122.820 0.153 0.000 2.608 205 A HA 0.726 5.046 4.320 -0.000 0.000 0.292 205 A C -1.798 175.947 177.584 0.268 0.000 1.066 205 A CA -0.758 51.385 52.037 0.176 0.000 0.676 205 A CB 0.817 19.857 19.000 0.067 0.000 1.277 205 A HN 0.594 nan 8.150 nan 0.000 0.413 206 F N -0.220 119.800 119.950 0.117 0.000 2.643 206 F HA 0.771 5.298 4.527 -0.000 0.000 0.314 206 F C -0.713 175.152 175.800 0.108 0.000 1.096 206 F CA -1.131 56.926 58.000 0.096 0.000 0.953 206 F CB 1.517 40.578 39.000 0.102 0.000 1.345 206 F HN 0.435 nan 8.300 nan 0.000 0.468 207 N N 1.508 120.395 118.700 0.312 0.000 2.457 207 N HA 0.106 4.845 4.740 -0.000 0.000 0.250 207 N C 0.279 175.951 175.510 0.270 0.000 0.982 207 N CA -0.610 52.518 53.050 0.131 0.000 0.941 207 N CB 0.689 39.202 38.487 0.043 0.000 1.120 207 N HN 0.853 nan 8.380 nan 0.000 0.505 208 Y N 3.239 123.694 120.300 0.257 0.000 2.421 208 Y HA 0.111 4.661 4.550 -0.000 0.000 0.292 208 Y C 1.390 177.417 175.900 0.211 0.000 1.136 208 Y CA 1.050 59.356 58.100 0.343 0.000 1.255 208 Y CB -0.030 38.585 38.460 0.259 0.000 0.991 208 Y HN 0.355 nan 8.280 nan 0.000 0.552 209 K N 0.209 120.454 120.400 -0.258 0.000 2.296 209 K HA -0.081 4.238 4.320 -0.000 0.000 0.200 209 K C 1.253 177.840 176.600 -0.022 0.000 1.048 209 K CA 1.182 57.366 56.287 -0.171 0.000 0.966 209 K CB 0.035 32.340 32.500 -0.326 0.000 0.754 209 K HN 0.309 nan 8.250 nan 0.000 0.466 210 E N 0.596 120.804 120.200 0.014 0.000 2.489 210 E HA -0.006 4.343 4.350 -0.000 0.000 0.193 210 E C -0.625 176.014 176.600 0.066 0.000 1.057 210 E CA 0.337 56.761 56.400 0.040 0.000 0.866 210 E CB 0.453 30.178 29.700 0.041 0.000 0.916 210 E HN 0.081 nan 8.360 nan 0.000 0.500 211 E N -0.282 119.984 120.200 0.110 0.000 2.092 211 E HA 0.108 4.458 4.350 -0.000 0.000 0.271 211 E C 0.216 176.872 176.600 0.093 0.000 0.919 211 E CA -0.130 56.326 56.400 0.092 0.000 0.760 211 E CB 1.636 31.403 29.700 0.113 0.000 1.106 211 E HN 0.078 nan 8.360 nan 0.000 0.408 212 S N 1.107 116.836 115.700 0.050 0.000 2.501 212 S HA -0.069 4.401 4.470 -0.000 0.000 0.220 212 S C 0.619 175.234 174.600 0.026 0.000 0.997 212 S CA 0.081 58.305 58.200 0.039 0.000 0.919 212 S CB 0.002 63.217 63.200 0.025 0.000 0.778 212 S HN 0.454 nan 8.310 nan 0.000 0.523 213 D N 0.960 121.365 120.400 0.009 0.000 2.943 213 D HA 0.226 4.865 4.640 -0.000 0.000 0.347 213 D C 0.837 177.111 176.300 -0.044 0.000 1.305 213 D CA -0.446 53.541 54.000 -0.020 0.000 0.870 213 D CB -0.104 40.673 40.800 -0.038 0.000 1.081 213 D HN 0.249 nan 8.370 nan 0.000 0.492 214 L N 0.016 121.236 121.223 -0.005 0.000 2.191 214 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 214 L C 1.875 178.706 176.870 -0.064 0.000 1.103 214 L CA 1.269 56.106 54.840 -0.004 0.000 0.769 214 L CB -0.167 41.941 42.059 0.082 0.000 0.908 214 L HN 0.189 nan 8.230 nan 0.000 0.438 215 T N -0.802 113.718 114.554 -0.058 0.000 2.894 215 T HA 0.022 4.372 4.350 -0.000 0.000 0.258 215 T C 1.924 176.573 174.700 -0.086 0.000 1.043 215 T CA 0.905 62.966 62.100 -0.066 0.000 1.141 215 T CB -0.004 68.842 68.868 -0.037 0.000 0.873 215 T HN 0.382 nan 8.240 nan 0.000 0.449 216 A N 1.358 124.127 122.820 -0.085 0.000 2.066 216 A HA 0.348 4.667 4.320 -0.000 0.000 0.218 216 A C 2.533 180.028 177.584 -0.148 0.000 1.157 216 A CA 1.429 53.411 52.037 -0.092 0.000 0.670 216 A CB -0.830 18.128 19.000 -0.069 0.000 0.804 216 A HN 0.473 nan 8.150 nan 0.000 0.453 217 A N -0.175 122.501 122.820 -0.241 0.000 1.898 217 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 217 A C 2.083 179.357 177.584 -0.517 0.000 1.181 217 A CA 1.426 53.180 52.037 -0.472 0.000 0.620 217 A CB -0.475 18.054 19.000 -0.784 0.000 0.819 217 A HN 0.454 nan 8.150 nan 0.000 0.442 218 L N -0.428 120.587 121.223 -0.346 0.000 2.240 218 L HA -0.099 4.241 4.340 -0.000 0.000 0.211 218 L C 2.564 179.451 176.870 0.029 0.000 1.106 218 L CA 1.469 56.235 54.840 -0.124 0.000 0.793 218 L CB -0.241 41.730 42.059 -0.147 0.000 0.927 218 L HN 0.612 nan 8.230 nan 0.000 0.446 219 K N 0.433 120.808 120.400 -0.041 0.000 2.167 219 K HA -0.180 4.139 4.320 -0.000 0.000 0.203 219 K C 2.212 178.804 176.600 -0.013 0.000 1.052 219 K CA 0.835 57.120 56.287 -0.004 0.000 0.956 219 K CB -0.090 32.393 32.500 -0.029 0.000 0.735 219 K HN 0.121 nan 8.250 nan 0.000 0.451 220 R N 0.662 121.121 120.500 -0.069 0.000 2.062 220 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 220 R C 1.971 178.225 176.300 -0.077 0.000 1.136 220 R CA 1.973 58.027 56.100 -0.076 0.000 0.948 220 R CB -0.572 29.659 30.300 -0.114 0.000 0.845 220 R HN 0.330 nan 8.270 nan 0.000 0.430 221 C N -0.023 119.197 119.300 -0.133 0.000 2.419 221 C HA 0.019 4.479 4.460 -0.000 0.000 0.283 221 C C 0.466 175.211 174.990 -0.407 0.000 1.373 221 C CA 0.238 59.116 59.018 -0.234 0.000 1.781 221 C CB -0.870 26.681 27.740 -0.315 0.000 1.886 221 C HN 0.311 nan 8.230 nan 0.000 0.520 222 F N 1.060 121.026 119.950 0.025 0.000 2.564 222 F HA 0.301 4.828 4.527 -0.000 0.000 0.368 222 F C -1.408 174.357 175.800 -0.059 0.000 1.127 222 F CA -1.699 56.289 58.000 -0.020 0.000 1.170 222 F CB 0.642 39.632 39.000 -0.015 0.000 1.397 222 F HN -0.003 nan 8.300 nan 0.000 0.493 223 P HA -0.046 nan 4.420 nan 0.000 0.239 223 P C 0.096 177.401 177.300 0.009 0.000 1.184 223 P CA 1.070 64.175 63.100 0.009 0.000 0.760 223 P CB 0.447 32.131 31.700 -0.028 0.000 0.884 224 N N -1.138 117.582 118.700 0.033 0.000 2.118 224 N HA 0.200 4.940 4.740 -0.000 0.000 0.226 224 N C 0.887 176.419 175.510 0.035 0.000 1.305 224 N CA 0.897 53.958 53.050 0.018 0.000 0.890 224 N CB 1.201 39.674 38.487 -0.023 0.000 1.118 224 N HN 0.142 nan 8.380 nan 0.000 0.511 225 G N 1.331 110.173 108.800 0.071 0.000 2.796 225 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.571 225 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.571 225 G C -0.779 173.979 174.900 -0.238 0.000 1.370 225 G CA -0.593 44.473 45.100 -0.056 0.000 0.856 225 G HN 0.112 nan 8.290 nan 0.000 0.538 226 I N 0.572 120.897 120.570 -0.409 0.000 2.362 226 I HA 0.348 4.518 4.170 -0.000 0.000 0.289 226 I C 0.097 176.102 176.117 -0.187 0.000 0.994 226 I CA -0.918 60.073 61.300 -0.514 0.000 1.158 226 I CB 1.653 39.233 38.000 -0.700 0.000 1.315 226 I HN 0.450 nan 8.210 nan 0.000 0.451 227 D N 5.013 125.365 120.400 -0.081 0.000 2.197 227 D HA 0.242 4.881 4.640 -0.000 0.000 0.212 227 D C 0.508 176.836 176.300 0.047 0.000 0.963 227 D CA 1.415 55.418 54.000 0.005 0.000 0.864 227 D CB 0.671 41.496 40.800 0.042 0.000 1.009 227 D HN 0.351 nan 8.370 nan 0.000 0.479 228 I N -0.284 120.342 120.570 0.093 0.000 2.646 228 I HA 0.258 4.428 4.170 -0.000 0.000 0.299 228 I C -1.225 175.050 176.117 0.263 0.000 1.036 228 I CA -0.975 60.424 61.300 0.166 0.000 1.074 228 I CB 2.460 40.579 38.000 0.198 0.000 1.258 228 I HN -0.185 nan 8.210 nan 0.000 0.430 229 Y N 5.874 126.245 120.300 0.118 0.000 2.504 229 Y HA 0.497 5.047 4.550 -0.001 0.000 0.344 229 Y C -1.966 174.023 175.900 0.150 0.000 1.023 229 Y CA -1.931 56.254 58.100 0.142 0.000 1.020 229 Y CB 1.698 40.230 38.460 0.120 0.000 1.282 229 Y HN 0.400 nan 8.280 nan 0.000 0.454 230 F N 5.750 125.610 119.950 -0.151 0.000 2.325 230 F HA 0.396 4.923 4.527 -0.000 0.000 0.369 230 F C -0.459 174.883 175.800 -0.762 0.000 1.095 230 F CA -0.694 57.105 58.000 -0.335 0.000 1.082 230 F CB 0.569 39.469 39.000 -0.165 0.000 1.289 230 F HN 0.529 nan 8.300 nan 0.000 0.462 231 E N 3.897 123.358 120.200 -1.231 0.000 2.070 231 E HA 0.191 4.541 4.350 -0.000 0.000 0.282 231 E C -0.229 176.002 176.600 -0.614 0.000 1.104 231 E CA 0.232 55.985 56.400 -1.079 0.000 0.876 231 E CB 0.170 29.317 29.700 -0.922 0.000 1.055 231 E HN 0.559 nan 8.360 nan 0.000 0.401 232 N N 3.230 121.709 118.700 -0.367 0.000 2.348 232 N HA 0.036 4.776 4.740 -0.000 0.000 0.183 232 N C 0.766 176.155 175.510 -0.202 0.000 1.094 232 N CA 0.303 53.224 53.050 -0.215 0.000 0.885 232 N CB 0.604 39.048 38.487 -0.071 0.000 1.065 232 N HN 0.265 nan 8.380 nan 0.000 0.472 233 V N -0.143 119.668 119.914 -0.172 0.000 2.695 233 V HA 0.432 4.551 4.120 -0.000 0.000 0.230 233 V C 0.995 177.008 176.094 -0.134 0.000 1.110 233 V CA 1.195 63.401 62.300 -0.156 0.000 1.159 233 V CB -0.398 31.340 31.823 -0.141 0.000 0.875 233 V HN 0.436 nan 8.190 nan 0.000 0.502 234 G N -1.626 107.148 108.800 -0.044 0.000 2.712 234 G HA2 0.383 4.342 3.960 -0.000 0.000 0.683 234 G HA3 0.383 4.342 3.960 -0.000 0.000 0.683 234 G C 0.615 175.501 174.900 -0.024 0.000 1.320 234 G CA -0.202 44.882 45.100 -0.027 0.000 0.847 234 G HN 1.702 nan 8.290 nan 0.000 0.553 235 G N 0.070 108.859 108.800 -0.018 0.000 3.274 235 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.313 235 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.313 235 G C 1.474 176.356 174.900 -0.031 0.000 1.295 235 G CA 1.510 46.591 45.100 -0.031 0.000 1.004 235 G HN 1.605 nan 8.290 nan 0.000 0.614 236 K N 0.154 120.536 120.400 -0.030 0.000 2.148 236 K HA 0.208 4.528 4.320 -0.000 0.000 0.204 236 K C 2.782 179.386 176.600 0.006 0.000 1.050 236 K CA 1.726 57.999 56.287 -0.022 0.000 0.942 236 K CB -0.188 32.312 32.500 0.000 0.000 0.724 236 K HN 0.502 nan 8.250 nan 0.000 0.446 237 M N 0.417 120.032 119.600 0.026 0.000 2.236 237 M HA -0.076 4.404 4.480 -0.000 0.000 0.266 237 M C 1.916 178.253 176.300 0.061 0.000 1.070 237 M CA 0.934 56.274 55.300 0.068 0.000 1.137 237 M CB 0.135 32.805 32.600 0.117 0.000 1.378 237 M HN 0.175 nan 8.290 nan 0.000 0.426 238 L N 0.024 121.307 121.223 0.100 0.000 2.079 238 L HA -0.286 4.053 4.340 -0.000 0.000 0.210 238 L C 1.643 178.530 176.870 0.029 0.000 1.081 238 L CA 1.545 56.454 54.840 0.115 0.000 0.752 238 L CB -0.635 41.493 42.059 0.114 0.000 0.896 238 L HN 0.290 nan 8.230 nan 0.000 0.433 239 D N -0.187 120.214 120.400 0.003 0.000 2.123 239 D HA -0.181 4.458 4.640 -0.000 0.000 0.196 239 D C 2.120 178.409 176.300 -0.019 0.000 0.992 239 D CA 1.516 55.509 54.000 -0.011 0.000 0.833 239 D CB 0.084 40.861 40.800 -0.039 0.000 0.954 239 D HN 0.373 nan 8.370 nan 0.000 0.455 240 A N -0.152 122.649 122.820 -0.032 0.000 1.929 240 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 240 A C 2.433 179.953 177.584 -0.106 0.000 1.176 240 A CA 0.903 52.907 52.037 -0.054 0.000 0.628 240 A CB -0.434 18.544 19.000 -0.037 0.000 0.816 240 A HN 0.149 nan 8.150 nan 0.000 0.444 241 V N -0.359 119.466 119.914 -0.148 0.000 2.323 241 V HA -0.157 3.963 4.120 -0.000 0.000 0.244 241 V C 2.346 178.351 176.094 -0.148 0.000 1.041 241 V CA 1.465 63.614 62.300 -0.251 0.000 1.025 241 V CB -0.693 30.842 31.823 -0.481 0.000 0.656 241 V HN 0.457 nan 8.190 nan 0.000 0.451 242 L N -0.075 121.105 121.223 -0.073 0.000 2.263 242 L HA -0.153 4.187 4.340 -0.000 0.000 0.216 242 L C 2.137 178.989 176.870 -0.030 0.000 1.111 242 L CA 1.622 56.441 54.840 -0.035 0.000 0.773 242 L CB -0.780 41.273 42.059 -0.010 0.000 0.906 242 L HN 0.181 nan 8.230 nan 0.000 0.439 243 V N -1.529 118.362 119.914 -0.039 0.000 2.575 243 V HA -0.082 4.037 4.120 -0.000 0.000 0.242 243 V C 1.581 177.647 176.094 -0.048 0.000 1.045 243 V CA 1.198 63.484 62.300 -0.023 0.000 1.065 243 V CB -0.456 31.356 31.823 -0.019 0.000 0.717 243 V HN 0.416 nan 8.190 nan 0.000 0.467 244 N N -0.537 118.109 118.700 -0.091 0.000 2.461 244 N HA 0.097 4.837 4.740 -0.000 0.000 0.188 244 N C 0.675 176.097 175.510 -0.147 0.000 1.134 244 N CA 0.116 53.098 53.050 -0.113 0.000 0.878 244 N CB 0.010 38.413 38.487 -0.141 0.000 0.972 244 N HN 0.302 nan 8.380 nan 0.000 0.456 245 M N 0.408 119.934 119.600 -0.123 0.000 2.113 245 M HA 0.085 4.565 4.480 -0.000 0.000 0.288 245 M C 0.189 176.443 176.300 -0.076 0.000 1.225 245 M CA 0.759 55.992 55.300 -0.111 0.000 1.148 245 M CB 0.247 32.804 32.600 -0.072 0.000 1.388 245 M HN 0.152 nan 8.290 nan 0.000 0.469 246 N N -0.537 118.125 118.700 -0.064 0.000 2.469 246 N HA 0.372 5.111 4.740 -0.000 0.000 0.286 246 N C -1.241 174.242 175.510 -0.046 0.000 1.275 246 N CA -0.865 52.160 53.050 -0.041 0.000 0.790 246 N CB 1.702 40.172 38.487 -0.029 0.000 1.446 246 N HN 0.429 nan 8.380 nan 0.000 0.501 247 M N 1.783 121.358 119.600 -0.042 0.000 2.356 247 M HA 0.020 4.500 4.480 -0.000 0.000 0.348 247 M C -0.829 175.451 176.300 -0.033 0.000 1.595 247 M CA 0.826 56.063 55.300 -0.105 0.000 1.095 247 M CB -1.026 31.567 32.600 -0.013 0.000 1.963 247 M HN 0.556 nan 8.290 nan 0.000 0.459 248 H N 1.056 120.130 119.070 0.007 0.000 2.794 248 H HA -0.076 4.480 4.556 -0.000 0.000 0.334 248 H C 0.280 175.610 175.328 0.002 0.000 1.154 248 H CA 0.745 56.795 56.048 0.004 0.000 1.129 248 H CB -1.647 28.116 29.762 0.001 0.000 1.600 248 H HN 0.886 nan 8.280 nan 0.000 0.410 249 G N 1.683 110.493 108.800 0.017 0.000 2.377 249 G HA2 0.538 4.498 3.960 -0.000 0.000 0.316 249 G HA3 0.538 4.498 3.960 -0.000 0.000 0.316 249 G C -0.091 174.829 174.900 0.034 0.000 1.115 249 G CA -0.949 44.162 45.100 0.020 0.000 0.952 249 G HN 0.201 nan 8.290 nan 0.000 0.441 250 R N 1.409 121.937 120.500 0.048 0.000 2.357 250 R HA 0.533 4.873 4.340 -0.000 0.000 0.296 250 R C -0.075 176.269 176.300 0.073 0.000 1.052 250 R CA -0.271 55.856 56.100 0.045 0.000 0.988 250 R CB 1.302 31.617 30.300 0.024 0.000 1.025 250 R HN 0.451 nan 8.270 nan 0.000 0.469 251 I N 1.522 122.131 120.570 0.063 0.000 2.406 251 I HA 0.432 4.602 4.170 -0.000 0.000 0.290 251 I C -0.343 175.763 176.117 -0.018 0.000 0.999 251 I CA -0.831 60.508 61.300 0.065 0.000 1.124 251 I CB 2.172 40.237 38.000 0.107 0.000 1.289 251 I HN 0.611 nan 8.210 nan 0.000 0.441 252 A N 6.833 129.595 122.820 -0.096 0.000 2.280 252 A HA 0.598 4.918 4.320 -0.000 0.000 0.320 252 A C -0.494 176.903 177.584 -0.312 0.000 1.366 252 A CA -0.418 51.541 52.037 -0.130 0.000 0.938 252 A CB 0.438 19.367 19.000 -0.118 0.000 1.157 252 A HN 0.456 nan 8.150 nan 0.000 0.536 253 V N 3.310 123.117 119.914 -0.179 0.000 2.320 253 V HA 0.045 4.164 4.120 -0.000 0.000 0.265 253 V C 1.062 176.918 176.094 -0.398 0.000 1.048 253 V CA -0.227 61.897 62.300 -0.294 0.000 0.865 253 V CB 0.160 31.875 31.823 -0.179 0.000 1.043 253 V HN 1.114 nan 8.190 nan 0.000 0.474 254 C N 3.848 122.815 119.300 -0.555 0.000 2.544 254 C HA 0.515 4.975 4.460 -0.000 0.000 0.280 254 C C 1.316 176.064 174.990 -0.404 0.000 1.295 254 C CA 0.970 59.589 59.018 -0.665 0.000 1.702 254 C CB -0.451 26.924 27.740 -0.608 0.000 2.090 254 C HN 0.895 nan 8.230 nan 0.000 0.493 255 G N -1.188 107.438 108.800 -0.290 0.000 2.866 255 G HA2 0.599 4.559 3.960 -0.000 0.000 0.289 255 G HA3 0.599 4.559 3.960 -0.000 0.000 0.289 255 G C -1.111 173.665 174.900 -0.207 0.000 1.396 255 G CA -0.398 44.616 45.100 -0.144 0.000 0.848 255 G HN 0.202 nan 8.290 nan 0.000 0.515 256 M N 1.669 121.089 119.600 -0.301 0.000 4.012 256 M HA 0.226 4.705 4.480 -0.000 0.000 0.458 256 M C 1.074 176.891 176.300 -0.806 0.000 2.038 256 M CA -0.173 54.899 55.300 -0.380 0.000 0.479 256 M CB 0.614 33.122 32.600 -0.153 0.000 1.517 256 M HN 0.570 nan 8.290 nan 0.000 0.525 257 I N -2.772 117.346 120.570 -0.753 0.000 2.567 257 I HA -0.123 4.047 4.170 -0.000 0.000 0.257 257 I C 1.654 177.578 176.117 -0.321 0.000 1.184 257 I CA 0.899 61.795 61.300 -0.674 0.000 1.451 257 I CB -0.886 36.989 38.000 -0.208 0.000 1.089 257 I HN 0.338 nan 8.210 nan 0.000 0.441 258 S N 0.743 116.302 115.700 -0.236 0.000 2.440 258 S HA -0.141 4.329 4.470 -0.000 0.000 0.238 258 S C 1.894 176.423 174.600 -0.119 0.000 1.010 258 S CA 1.343 59.471 58.200 -0.120 0.000 0.972 258 S CB -0.109 63.033 63.200 -0.097 0.000 0.774 258 S HN 0.583 nan 8.310 nan 0.000 0.501 259 Q N -1.225 118.477 119.800 -0.163 0.000 2.391 259 Q HA 0.237 4.577 4.340 -0.000 0.000 0.243 259 Q C 1.494 177.502 176.000 0.013 0.000 0.874 259 Q CA 0.277 56.034 55.803 -0.076 0.000 0.950 259 Q CB -0.324 28.389 28.738 -0.042 0.000 1.103 259 Q HN 0.688 nan 8.270 nan 0.000 0.544 260 Y N 2.524 122.753 120.300 -0.119 0.000 2.165 260 Y HA -0.185 4.364 4.550 -0.001 0.000 0.286 260 Y C 1.789 177.530 175.900 -0.264 0.000 1.155 260 Y CA 1.073 59.080 58.100 -0.156 0.000 1.164 260 Y CB -0.126 38.272 38.460 -0.104 0.000 0.978 260 Y HN 0.363 nan 8.280 nan 0.000 0.513 261 N N 0.037 118.630 118.700 -0.178 0.000 2.398 261 N HA 0.068 4.808 4.740 -0.000 0.000 0.188 261 N C -0.499 174.709 175.510 -0.504 0.000 1.122 261 N CA -0.029 52.741 53.050 -0.467 0.000 0.866 261 N CB 0.162 38.222 38.487 -0.711 0.000 0.970 261 N HN 0.111 nan 8.380 nan 0.000 0.462 262 L N 1.505 122.551 121.223 -0.294 0.000 2.329 262 L HA 0.199 4.539 4.340 -0.000 0.000 0.279 262 L C 1.198 177.989 176.870 -0.133 0.000 1.014 262 L CA -0.618 54.098 54.840 -0.207 0.000 0.814 262 L CB 2.076 44.045 42.059 -0.150 0.000 1.257 262 L HN 0.111 nan 8.230 nan 0.000 0.424 263 E N 1.513 121.649 120.200 -0.108 0.000 2.030 263 E HA -0.049 4.300 4.350 -0.000 0.000 0.189 263 E C -0.023 176.541 176.600 -0.060 0.000 0.974 263 E CA 0.735 57.086 56.400 -0.081 0.000 0.807 263 E CB -0.042 29.618 29.700 -0.067 0.000 0.771 263 E HN 0.517 nan 8.360 nan 0.000 0.451 264 N N 1.648 120.320 118.700 -0.047 0.000 2.707 264 N HA 0.091 4.831 4.740 -0.000 0.000 0.235 264 N C -1.488 174.004 175.510 -0.030 0.000 1.028 264 N CA -0.435 52.596 53.050 -0.032 0.000 0.906 264 N CB 1.153 39.627 38.487 -0.022 0.000 1.131 264 N HN 0.241 nan 8.380 nan 0.000 0.509 265 Q N 0.672 120.452 119.800 -0.032 0.000 2.314 265 Q HA 0.236 4.575 4.340 -0.000 0.000 0.258 265 Q C -0.611 175.377 176.000 -0.019 0.000 0.954 265 Q CA -0.440 55.344 55.803 -0.032 0.000 0.890 265 Q CB 1.059 29.777 28.738 -0.033 0.000 1.210 265 Q HN 0.336 nan 8.270 nan 0.000 0.410 266 E N 1.301 121.488 120.200 -0.023 0.000 2.568 266 E HA 0.066 4.416 4.350 -0.000 0.000 0.262 266 E C -0.147 176.443 176.600 -0.017 0.000 0.961 266 E CA 0.582 56.968 56.400 -0.023 0.000 0.945 266 E CB 0.361 30.040 29.700 -0.035 0.000 0.924 266 E HN 0.706 nan 8.360 nan 0.000 0.467 267 G N 1.704 110.499 108.800 -0.008 0.000 2.332 267 G HA2 0.402 4.362 3.960 -0.000 0.000 0.310 267 G HA3 0.402 4.362 3.960 -0.000 0.000 0.310 267 G C -0.621 174.271 174.900 -0.014 0.000 1.123 267 G CA -0.557 44.565 45.100 0.037 0.000 0.873 267 G HN 0.323 nan 8.290 nan 0.000 0.460 268 V N 3.173 123.118 119.914 0.053 0.000 2.383 268 V HA 0.211 4.330 4.120 -0.000 0.000 0.275 268 V C 0.387 176.601 176.094 0.200 0.000 1.036 268 V CA -0.475 61.853 62.300 0.047 0.000 0.889 268 V CB 1.138 32.977 31.823 0.025 0.000 0.985 268 V HN 0.835 nan 8.190 nan 0.000 0.459 269 H N 2.097 121.165 119.070 -0.003 0.000 2.516 269 H HA 0.173 4.728 4.556 -0.000 0.000 0.284 269 H C 1.349 176.671 175.328 -0.010 0.000 0.999 269 H CA 0.685 56.731 56.048 -0.005 0.000 1.303 269 H CB 0.205 29.969 29.762 0.002 0.000 1.452 269 H HN 0.574 nan 8.280 nan 0.000 0.530 270 N N 0.713 119.484 118.700 0.118 0.000 2.327 270 N HA 0.077 4.816 4.740 -0.000 0.000 0.231 270 N C 0.639 176.146 175.510 -0.005 0.000 1.130 270 N CA -0.094 52.986 53.050 0.049 0.000 0.845 270 N CB 0.405 38.919 38.487 0.046 0.000 1.073 270 N HN 0.109 nan 8.380 nan 0.000 0.496 271 L N -0.254 120.958 121.223 -0.017 0.000 2.551 271 L HA -0.017 4.323 4.340 -0.000 0.000 0.228 271 L C 2.227 179.017 176.870 -0.134 0.000 1.153 271 L CA 0.517 55.324 54.840 -0.056 0.000 0.851 271 L CB -0.002 42.036 42.059 -0.035 0.000 0.959 271 L HN 0.175 nan 8.230 nan 0.000 0.451 272 S N 0.078 115.667 115.700 -0.185 0.000 2.453 272 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 272 S C 1.271 175.423 174.600 -0.746 0.000 1.005 272 S CA 0.785 58.744 58.200 -0.402 0.000 0.949 272 S CB -0.201 62.829 63.200 -0.284 0.000 0.774 272 S HN 0.513 nan 8.310 nan 0.000 0.510 273 N N 0.998 119.475 118.700 -0.372 0.000 2.416 273 N HA 0.214 4.954 4.740 -0.000 0.000 0.215 273 N C 0.403 175.817 175.510 -0.160 0.000 1.208 273 N CA 0.153 53.082 53.050 -0.202 0.000 0.834 273 N CB 0.115 38.598 38.487 -0.007 0.000 1.072 273 N HN 0.333 nan 8.380 nan 0.000 0.472 274 I N -0.620 119.814 120.570 -0.227 0.000 3.339 274 I HA 0.144 4.314 4.170 -0.000 0.000 0.285 274 I C 1.555 177.582 176.117 -0.151 0.000 1.201 274 I CA 0.311 61.526 61.300 -0.143 0.000 1.434 274 I CB 0.215 38.147 38.000 -0.113 0.000 1.152 274 I HN 0.033 nan 8.210 nan 0.000 0.443 275 I N -0.543 119.882 120.570 -0.242 0.000 2.162 275 I HA -0.281 3.888 4.170 -0.000 0.000 0.238 275 I C 2.265 178.386 176.117 0.008 0.000 1.076 275 I CA 1.675 62.894 61.300 -0.136 0.000 1.353 275 I CB -0.628 37.255 38.000 -0.195 0.000 1.063 275 I HN 0.129 nan 8.210 nan 0.000 0.408 276 Y N 1.038 121.314 120.300 -0.040 0.000 2.049 276 Y HA -0.215 4.335 4.550 -0.001 0.000 0.277 276 Y C 2.064 177.920 175.900 -0.072 0.000 1.143 276 Y CA 0.645 58.718 58.100 -0.045 0.000 1.115 276 Y CB -0.449 37.989 38.460 -0.036 0.000 0.975 276 Y HN -0.003 nan 8.280 nan 0.000 0.487 277 K N 0.915 121.369 120.400 0.090 0.000 2.522 277 K HA 0.050 4.370 4.320 -0.000 0.000 0.194 277 K C -0.033 176.484 176.600 -0.138 0.000 1.026 277 K CA 0.101 56.374 56.287 -0.023 0.000 1.119 277 K CB -0.120 32.378 32.500 -0.003 0.000 0.856 277 K HN 0.341 nan 8.250 nan 0.000 0.513 278 R N 1.683 122.090 120.500 -0.155 0.000 3.301 278 R HA -0.152 4.188 4.340 -0.000 0.000 0.249 278 R C -0.592 175.605 176.300 -0.171 0.000 0.964 278 R CA 0.223 56.192 56.100 -0.218 0.000 0.653 278 R CB -1.594 28.433 30.300 -0.455 0.000 1.043 278 R HN 0.259 nan 8.270 nan 0.000 0.454 279 N N 1.118 119.763 118.700 -0.091 0.000 2.499 279 N HA 0.152 4.892 4.740 -0.000 0.000 0.281 279 N C -0.102 175.399 175.510 -0.014 0.000 1.098 279 N CA -0.284 52.741 53.050 -0.042 0.000 0.979 279 N CB 1.083 39.550 38.487 -0.033 0.000 1.121 279 N HN 0.223 nan 8.380 nan 0.000 0.466 280 R N 2.611 123.116 120.500 0.008 0.000 2.295 280 R HA 0.464 4.804 4.340 -0.000 0.000 0.324 280 R C -0.871 175.439 176.300 0.017 0.000 0.968 280 R CA -0.440 55.669 56.100 0.015 0.000 0.837 280 R CB 0.444 30.759 30.300 0.025 0.000 1.133 280 R HN 0.552 nan 8.270 nan 0.000 0.450 281 I N 4.466 125.043 120.570 0.011 0.000 2.382 281 I HA 0.194 4.364 4.170 -0.000 0.000 0.285 281 I C -0.706 175.417 176.117 0.011 0.000 1.007 281 I CA -0.760 60.545 61.300 0.010 0.000 1.142 281 I CB 1.832 39.835 38.000 0.005 0.000 1.289 281 I HN 0.484 nan 8.210 nan 0.000 0.453 282 Q N 5.460 125.273 119.800 0.021 0.000 2.310 282 Q HA 0.619 4.958 4.340 -0.000 0.000 0.270 282 Q C -0.678 175.371 176.000 0.082 0.000 1.025 282 Q CA -0.450 55.383 55.803 0.049 0.000 0.772 282 Q CB 2.122 30.895 28.738 0.058 0.000 1.253 282 Q HN 0.725 nan 8.270 nan 0.000 0.450 283 G N 3.480 112.318 108.800 0.063 0.000 2.356 283 G HA2 0.591 4.551 3.960 -0.000 0.000 0.298 283 G HA3 0.591 4.551 3.960 -0.000 0.000 0.298 283 G C -1.060 173.912 174.900 0.119 0.000 1.145 283 G CA -0.490 44.626 45.100 0.027 0.000 0.850 283 G HN 0.633 nan 8.290 nan 0.000 0.487 284 F N 0.596 120.537 119.950 -0.015 0.000 2.650 284 F HA 0.822 5.349 4.527 -0.001 0.000 0.320 284 F C -1.156 174.673 175.800 0.048 0.000 1.091 284 F CA -1.581 56.462 58.000 0.072 0.000 0.962 284 F CB 1.802 40.906 39.000 0.174 0.000 1.363 284 F HN 0.374 nan 8.300 nan 0.000 0.482 285 V N 2.573 122.511 119.914 0.039 0.000 2.531 285 V HA 0.216 4.336 4.120 -0.000 0.000 0.301 285 V C 0.606 176.868 176.094 0.280 0.000 1.034 285 V CA -0.544 61.744 62.300 -0.019 0.000 0.865 285 V CB 1.440 33.249 31.823 -0.024 0.000 0.995 285 V HN 0.984 nan 8.190 nan 0.000 0.424 286 V N 4.210 124.212 119.914 0.146 0.000 2.392 286 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 286 V C 2.258 178.245 176.094 -0.178 0.000 1.059 286 V CA 2.932 65.312 62.300 0.135 0.000 1.051 286 V CB 0.141 31.953 31.823 -0.018 0.000 0.658 286 V HN 1.048 nan 8.190 nan 0.000 0.455 287 S N 0.192 115.624 115.700 -0.447 0.000 2.423 287 S HA -0.237 4.233 4.470 -0.000 0.000 0.238 287 S C 1.491 175.912 174.600 -0.299 0.000 1.028 287 S CA 1.719 59.534 58.200 -0.642 0.000 1.000 287 S CB -0.516 62.553 63.200 -0.219 0.000 0.797 287 S HN 0.745 nan 8.310 nan 0.000 0.487 288 D N 0.177 120.488 120.400 -0.147 0.000 2.277 288 D HA 0.050 4.689 4.640 -0.000 0.000 0.208 288 D C 0.804 176.919 176.300 -0.309 0.000 0.962 288 D CA 0.711 54.571 54.000 -0.233 0.000 0.865 288 D CB -0.147 40.429 40.800 -0.373 0.000 0.939 288 D HN 0.471 nan 8.370 nan 0.000 0.510 289 F N -0.881 119.051 119.950 -0.030 0.000 2.678 289 F HA 0.120 4.647 4.527 -0.000 0.000 0.305 289 F C 1.167 177.073 175.800 0.177 0.000 1.090 289 F CA -0.436 57.604 58.000 0.067 0.000 1.272 289 F CB 0.007 39.052 39.000 0.076 0.000 1.060 289 F HN -0.138 nan 8.300 nan 0.000 0.576 290 Y N 1.525 121.924 120.300 0.164 0.000 2.569 290 Y HA -0.193 4.357 4.550 -0.000 0.000 0.293 290 Y C 2.134 178.036 175.900 0.003 0.000 1.144 290 Y CA 0.541 58.698 58.100 0.094 0.000 1.321 290 Y CB -1.034 37.475 38.460 0.081 0.000 0.982 290 Y HN 0.295 nan 8.280 nan 0.000 0.558 291 D N -0.467 120.001 120.400 0.113 0.000 2.277 291 D HA -0.127 4.513 4.640 -0.000 0.000 0.208 291 D C 0.952 177.406 176.300 0.256 0.000 0.962 291 D CA 0.736 54.831 54.000 0.158 0.000 0.865 291 D CB -0.196 40.672 40.800 0.113 0.000 0.939 291 D HN 0.269 nan 8.370 nan 0.000 0.510 292 K N -0.636 119.947 120.400 0.305 0.000 2.410 292 K HA 0.066 4.385 4.320 -0.000 0.000 0.200 292 K C 1.168 177.958 176.600 0.318 0.000 1.023 292 K CA -0.382 56.094 56.287 0.316 0.000 1.149 292 K CB 0.021 32.754 32.500 0.389 0.000 0.859 292 K HN 0.128 nan 8.250 nan 0.000 0.514 293 Y N 0.871 121.322 120.300 0.252 0.000 2.163 293 Y HA -0.253 4.297 4.550 -0.000 0.000 0.288 293 Y C 2.199 178.234 175.900 0.225 0.000 1.136 293 Y CA 1.475 59.741 58.100 0.275 0.000 1.147 293 Y CB 0.212 38.783 38.460 0.186 0.000 0.987 293 Y HN -0.007 nan 8.280 nan 0.000 0.509 294 S N 0.035 115.798 115.700 0.106 0.000 2.402 294 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 294 S C 1.894 176.454 174.600 -0.067 0.000 1.021 294 S CA 1.300 59.487 58.200 -0.021 0.000 0.974 294 S CB -0.249 63.020 63.200 0.116 0.000 0.800 294 S HN 0.378 nan 8.310 nan 0.000 0.484 295 K N 0.040 120.443 120.400 0.005 0.000 2.057 295 K HA -0.087 4.232 4.320 -0.000 0.000 0.206 295 K C 1.890 178.421 176.600 -0.114 0.000 1.050 295 K CA 1.177 57.471 56.287 0.013 0.000 0.935 295 K CB -0.194 32.376 32.500 0.117 0.000 0.715 295 K HN 0.378 nan 8.250 nan 0.000 0.439 296 F N 1.586 121.210 119.950 -0.544 0.000 2.084 296 F HA -0.121 4.405 4.527 -0.000 0.000 0.296 296 F C 1.605 177.146 175.800 -0.431 0.000 1.111 296 F CA 1.241 58.689 58.000 -0.919 0.000 1.224 296 F CB -0.597 37.806 39.000 -0.995 0.000 0.991 296 F HN -0.084 nan 8.300 nan 0.000 0.471 297 L N 0.351 121.053 121.223 -0.868 0.000 2.013 297 L HA -0.250 4.089 4.340 -0.000 0.000 0.212 297 L C 2.299 178.852 176.870 -0.528 0.000 1.073 297 L CA 2.039 56.370 54.840 -0.849 0.000 0.753 297 L CB -0.850 40.785 42.059 -0.706 0.000 0.890 297 L HN 0.261 nan 8.230 nan 0.000 0.432 298 E N -1.130 118.876 120.200 -0.324 0.000 2.482 298 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 298 E C 1.659 178.184 176.600 -0.125 0.000 1.047 298 E CA 0.387 56.663 56.400 -0.207 0.000 0.869 298 E CB 0.157 29.794 29.700 -0.105 0.000 0.836 298 E HN 0.414 nan 8.360 nan 0.000 0.520 299 F N 0.843 120.649 119.950 -0.240 0.000 2.164 299 F HA -0.110 4.417 4.527 -0.000 0.000 0.287 299 F C 2.097 177.790 175.800 -0.179 0.000 1.086 299 F CA 0.997 58.920 58.000 -0.128 0.000 1.249 299 F CB -0.307 38.735 39.000 0.071 0.000 1.059 299 F HN -0.125 nan 8.300 nan 0.000 0.490 300 V N -1.282 118.463 119.914 -0.282 0.000 2.591 300 V HA -0.096 4.024 4.120 -0.000 0.000 0.249 300 V C 2.165 178.043 176.094 -0.360 0.000 1.053 300 V CA 1.008 63.117 62.300 -0.319 0.000 1.068 300 V CB -1.029 30.635 31.823 -0.265 0.000 0.689 300 V HN 0.332 nan 8.190 nan 0.000 0.462 301 L N 0.917 121.896 121.223 -0.407 0.000 2.093 301 L HA 0.049 4.388 4.340 -0.000 0.000 0.208 301 L C 0.406 177.114 176.870 -0.271 0.000 1.085 301 L CA 2.083 56.728 54.840 -0.325 0.000 0.755 301 L CB -2.543 39.296 42.059 -0.367 0.000 0.904 301 L HN 0.333 nan 8.230 nan 0.000 0.435 302 P HA -0.200 nan 4.420 nan 0.000 0.217 302 P C 1.222 178.353 177.300 -0.281 0.000 1.151 302 P CA 1.660 64.565 63.100 -0.325 0.000 0.849 302 P CB -0.178 31.264 31.700 -0.430 0.000 0.787 303 H N -1.378 117.562 119.070 -0.217 0.000 2.497 303 H HA 0.165 4.721 4.556 -0.000 0.000 0.282 303 H C 2.246 177.501 175.328 -0.121 0.000 1.003 303 H CA 0.543 56.480 56.048 -0.184 0.000 1.307 303 H CB -0.462 29.143 29.762 -0.263 0.000 1.437 303 H HN 0.192 nan 8.280 nan 0.000 0.544 304 I N 0.382 120.940 120.570 -0.021 0.000 2.277 304 I HA -0.139 4.031 4.170 -0.000 0.000 0.243 304 I C 2.469 178.594 176.117 0.013 0.000 1.094 304 I CA 0.710 62.013 61.300 0.004 0.000 1.393 304 I CB -0.149 37.844 38.000 -0.012 0.000 1.078 304 I HN -0.016 nan 8.210 nan 0.000 0.417 305 R N 0.622 121.107 120.500 -0.025 0.000 2.170 305 R HA -0.201 4.138 4.340 -0.000 0.000 0.242 305 R C 1.861 178.155 176.300 -0.010 0.000 1.145 305 R CA 1.387 57.474 56.100 -0.021 0.000 0.984 305 R CB -0.207 30.069 30.300 -0.041 0.000 0.869 305 R HN 0.448 nan 8.270 nan 0.000 0.455 306 E N -1.361 118.836 120.200 -0.005 0.000 2.415 306 E HA 0.062 4.412 4.350 -0.000 0.000 0.197 306 E C 0.581 177.192 176.600 0.018 0.000 1.007 306 E CA 0.359 56.762 56.400 0.006 0.000 0.890 306 E CB 0.798 30.505 29.700 0.011 0.000 0.891 306 E HN 0.461 nan 8.360 nan 0.000 0.496 307 G N 2.070 110.887 108.800 0.027 0.000 2.149 307 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.235 307 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.235 307 G C 0.774 175.691 174.900 0.029 0.000 1.018 307 G CA 0.850 45.969 45.100 0.032 0.000 0.728 307 G HN 0.234 nan 8.290 nan 0.000 0.508 308 K N -0.402 120.015 120.400 0.028 0.000 2.044 308 K HA 0.372 4.692 4.320 -0.000 0.000 0.204 308 K C 1.184 177.784 176.600 0.001 0.000 1.045 308 K CA 0.608 56.892 56.287 -0.004 0.000 0.951 308 K CB 0.074 32.545 32.500 -0.049 0.000 0.738 308 K HN 0.455 nan 8.250 nan 0.000 0.443 309 I N 1.836 122.415 120.570 0.014 0.000 2.353 309 I HA 0.164 4.333 4.170 -0.000 0.000 0.293 309 I C 0.111 176.273 176.117 0.075 0.000 0.992 309 I CA -0.589 60.732 61.300 0.035 0.000 1.268 309 I CB 1.754 39.753 38.000 -0.001 0.000 1.387 309 I HN 0.358 nan 8.210 nan 0.000 0.478 310 T N 2.259 116.898 114.554 0.142 0.000 2.724 310 T HA 0.606 4.956 4.350 -0.000 0.000 0.274 310 T C -1.056 173.817 174.700 0.288 0.000 0.984 310 T CA -0.799 61.419 62.100 0.197 0.000 1.024 310 T CB 1.890 70.865 68.868 0.178 0.000 1.320 310 T HN 0.485 nan 8.240 nan 0.000 0.555 311 Y N -1.153 119.186 120.300 0.065 0.000 2.409 311 Y HA 0.496 5.046 4.550 -0.000 0.000 0.321 311 Y C -1.574 174.387 175.900 0.102 0.000 1.209 311 Y CA -1.156 56.935 58.100 -0.014 0.000 1.086 311 Y CB 2.017 40.145 38.460 -0.555 0.000 1.320 311 Y HN 0.678 nan 8.280 nan 0.000 0.440 312 V N 5.296 125.217 119.914 0.011 0.000 2.398 312 V HA 0.409 4.529 4.120 -0.000 0.000 0.286 312 V C -0.810 175.146 176.094 -0.231 0.000 1.026 312 V CA -0.331 61.951 62.300 -0.029 0.000 0.868 312 V CB 1.756 33.617 31.823 0.063 0.000 0.982 312 V HN 0.696 nan 8.190 nan 0.000 0.443 313 E N 3.049 123.214 120.200 -0.058 0.000 2.238 313 E HA 0.389 4.739 4.350 -0.000 0.000 0.267 313 E C -1.355 175.249 176.600 0.007 0.000 0.887 313 E CA -0.768 55.620 56.400 -0.020 0.000 0.769 313 E CB 2.325 32.087 29.700 0.102 0.000 1.187 313 E HN 0.519 nan 8.360 nan 0.000 0.416 314 D N 2.181 122.583 120.400 0.003 0.000 2.280 314 D HA 0.125 4.765 4.640 -0.000 0.000 0.236 314 D C 0.792 177.116 176.300 0.040 0.000 1.082 314 D CA -0.287 53.722 54.000 0.015 0.000 0.834 314 D CB 1.943 42.745 40.800 0.003 0.000 1.100 314 D HN 0.274 nan 8.370 nan 0.000 0.486 315 V N 1.705 121.647 119.914 0.046 0.000 3.129 315 V HA 0.148 4.267 4.120 -0.000 0.000 0.259 315 V C 1.344 177.474 176.094 0.059 0.000 1.116 315 V CA 0.287 62.627 62.300 0.067 0.000 1.127 315 V CB -1.232 30.629 31.823 0.064 0.000 0.742 315 V HN 0.713 nan 8.190 nan 0.000 0.474 316 A N 2.003 124.844 122.820 0.035 0.000 1.581 316 A HA -0.242 4.078 4.320 -0.000 0.000 0.267 316 A C 0.274 177.857 177.584 -0.001 0.000 1.120 316 A CA 1.204 53.251 52.037 0.016 0.000 1.028 316 A CB -1.712 17.297 19.000 0.015 0.000 1.039 316 A HN 0.701 nan 8.150 nan 0.000 0.263 317 D N 1.235 121.632 120.400 -0.004 0.000 2.367 317 D HA 0.414 5.053 4.640 -0.000 0.000 0.255 317 D C 0.834 177.103 176.300 -0.052 0.000 1.300 317 D CA 1.886 55.872 54.000 -0.024 0.000 0.959 317 D CB 0.257 41.047 40.800 -0.016 0.000 1.064 317 D HN 1.384 nan 8.370 nan 0.000 0.509 318 G N 1.171 109.925 108.800 -0.077 0.000 2.697 318 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.684 318 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.684 318 G C 0.255 175.090 174.900 -0.107 0.000 1.274 318 G CA -0.908 44.131 45.100 -0.102 0.000 0.806 318 G HN 0.366 nan 8.290 nan 0.000 0.644 319 L N 0.738 121.886 121.223 -0.125 0.000 2.353 319 L HA 0.124 4.464 4.340 -0.000 0.000 0.220 319 L C 2.334 179.225 176.870 0.036 0.000 1.133 319 L CA 2.635 57.420 54.840 -0.091 0.000 0.798 319 L CB -0.284 41.720 42.059 -0.091 0.000 0.922 319 L HN 0.743 nan 8.230 nan 0.000 0.445 320 E N -0.293 119.856 120.200 -0.084 0.000 2.047 320 E HA -0.073 4.277 4.350 -0.000 0.000 0.191 320 E C 0.509 177.136 176.600 0.044 0.000 0.987 320 E CA 1.112 57.395 56.400 -0.194 0.000 0.799 320 E CB 0.065 29.607 29.700 -0.263 0.000 0.752 320 E HN 0.106 nan 8.360 nan 0.000 0.449 321 K N -0.158 120.251 120.400 0.014 0.000 2.457 321 K HA 0.450 4.770 4.320 -0.000 0.000 0.226 321 K C -0.419 176.195 176.600 0.024 0.000 1.114 321 K CA -0.040 56.269 56.287 0.036 0.000 1.089 321 K CB 1.275 33.779 32.500 0.006 0.000 1.739 321 K HN 0.081 nan 8.250 nan 0.000 0.473 322 A N 1.233 124.088 122.820 0.058 0.000 2.167 322 A HA 0.204 4.524 4.320 -0.000 0.000 0.184 322 A C -1.378 176.251 177.584 0.075 0.000 1.675 322 A CA -0.019 52.048 52.037 0.050 0.000 1.215 322 A CB 0.015 18.969 19.000 -0.076 0.000 1.427 322 A HN 0.207 nan 8.150 nan 0.000 0.457 323 P HA -0.181 nan 4.420 nan 0.000 0.215 323 P C 1.337 178.480 177.300 -0.262 0.000 1.157 323 P CA 1.352 64.020 63.100 -0.719 0.000 0.868 323 P CB 0.089 31.367 31.700 -0.702 0.000 0.788 324 E N -0.668 119.502 120.200 -0.049 0.000 2.097 324 E HA -0.219 4.130 4.350 -0.000 0.000 0.196 324 E C 1.936 178.577 176.600 0.069 0.000 1.000 324 E CA 1.792 58.216 56.400 0.039 0.000 0.804 324 E CB -0.580 29.149 29.700 0.050 0.000 0.740 324 E HN 0.155 nan 8.360 nan 0.000 0.454 325 A N 0.269 123.129 122.820 0.066 0.000 1.935 325 A HA -0.062 4.257 4.320 -0.000 0.000 0.214 325 A C 2.142 179.800 177.584 0.123 0.000 1.178 325 A CA 0.602 52.692 52.037 0.088 0.000 0.640 325 A CB -0.302 18.748 19.000 0.083 0.000 0.825 325 A HN 0.219 nan 8.150 nan 0.000 0.447 326 L N -0.333 121.002 121.223 0.187 0.000 2.131 326 L HA -0.021 4.319 4.340 -0.000 0.000 0.206 326 L C 2.348 179.397 176.870 0.298 0.000 1.087 326 L CA 1.374 56.368 54.840 0.257 0.000 0.767 326 L CB -0.337 41.949 42.059 0.378 0.000 0.917 326 L HN 0.135 nan 8.230 nan 0.000 0.441 327 V N 0.143 120.272 119.914 0.358 0.000 2.282 327 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 327 V C 2.554 178.867 176.094 0.365 0.000 1.057 327 V CA 1.962 64.540 62.300 0.463 0.000 1.032 327 V CB -1.578 30.463 31.823 0.363 0.000 0.645 327 V HN 0.638 nan 8.190 nan 0.000 0.447 328 G N -0.620 108.313 108.800 0.223 0.000 2.501 328 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.220 328 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.220 328 G C 1.505 176.402 174.900 -0.005 0.000 1.114 328 G CA 0.862 46.061 45.100 0.165 0.000 0.757 328 G HN 0.513 nan 8.290 nan 0.000 0.559 329 L N -0.944 120.115 121.223 -0.272 0.000 2.179 329 L HA 0.151 4.491 4.340 -0.000 0.000 0.208 329 L C 1.987 178.548 176.870 -0.516 0.000 1.096 329 L CA 0.414 54.956 54.840 -0.496 0.000 0.779 329 L CB -0.233 41.323 42.059 -0.839 0.000 0.922 329 L HN 0.104 nan 8.230 nan 0.000 0.443 330 F N -1.356 118.550 119.950 -0.073 0.000 2.811 330 F HA 0.003 4.530 4.527 -0.000 0.000 0.301 330 F C 1.700 177.358 175.800 -0.236 0.000 1.151 330 F CA 0.600 58.537 58.000 -0.104 0.000 1.412 330 F CB -0.652 38.347 39.000 -0.001 0.000 1.113 330 F HN 0.176 nan 8.300 nan 0.000 0.579 331 H N -2.148 117.041 119.070 0.199 0.000 2.824 331 H HA 0.440 4.995 4.556 -0.000 0.000 0.238 331 H C 1.423 176.789 175.328 0.063 0.000 0.931 331 H CA 0.159 56.261 56.048 0.091 0.000 1.090 331 H CB 0.399 30.164 29.762 0.006 0.000 1.433 331 H HN -0.061 nan 8.280 nan 0.000 0.437 332 G N 1.875 110.726 108.800 0.086 0.000 2.756 332 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.272 332 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.272 332 G C 0.451 175.378 174.900 0.045 0.000 1.128 332 G CA 0.003 45.130 45.100 0.046 0.000 1.145 332 G HN 0.148 nan 8.290 nan 0.000 0.545 333 K N 0.361 120.785 120.400 0.040 0.000 2.308 333 K HA 0.042 4.361 4.320 -0.000 0.000 0.197 333 K C 1.375 177.980 176.600 0.009 0.000 1.049 333 K CA 0.406 56.711 56.287 0.031 0.000 0.991 333 K CB -0.083 32.447 32.500 0.049 0.000 0.836 333 K HN 0.839 nan 8.250 nan 0.000 0.500 334 N N 2.351 121.049 118.700 -0.004 0.000 2.423 334 N HA -0.043 4.697 4.740 -0.000 0.000 0.275 334 N C -0.426 175.068 175.510 -0.026 0.000 1.283 334 N CA 0.155 53.194 53.050 -0.018 0.000 0.932 334 N CB 0.725 39.191 38.487 -0.034 0.000 1.185 334 N HN -0.299 nan 8.380 nan 0.000 0.483 335 V N 2.714 122.613 119.914 -0.025 0.000 2.258 335 V HA 0.432 4.552 4.120 -0.000 0.000 0.258 335 V C 1.219 177.285 176.094 -0.046 0.000 1.121 335 V CA 0.539 62.820 62.300 -0.031 0.000 0.942 335 V CB -0.464 31.344 31.823 -0.025 0.000 1.170 335 V HN 1.097 nan 8.190 nan 0.000 0.487 336 G N 4.947 113.704 108.800 -0.072 0.000 2.578 336 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.232 336 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.232 336 G C -0.199 174.602 174.900 -0.164 0.000 1.176 336 G CA -0.010 45.001 45.100 -0.149 0.000 0.968 336 G HN 0.808 nan 8.290 nan 0.000 0.583 337 K N 0.996 121.263 120.400 -0.221 0.000 2.227 337 K HA 0.663 4.982 4.320 -0.000 0.000 0.280 337 K C -0.053 176.535 176.600 -0.020 0.000 1.041 337 K CA -0.279 55.935 56.287 -0.122 0.000 0.905 337 K CB 1.462 33.871 32.500 -0.152 0.000 1.068 337 K HN 0.590 nan 8.250 nan 0.000 0.470 338 Q N 3.882 123.692 119.800 0.017 0.000 2.423 338 Q HA 0.258 4.598 4.340 -0.000 0.000 0.235 338 Q C -1.218 174.839 176.000 0.094 0.000 1.100 338 Q CA -0.461 55.372 55.803 0.049 0.000 0.908 338 Q CB 0.293 29.053 28.738 0.038 0.000 1.312 338 Q HN 0.470 nan 8.270 nan 0.000 0.497 339 V N 2.645 122.615 119.914 0.092 0.000 2.644 339 V HA 0.602 4.722 4.120 -0.000 0.000 0.295 339 V C 0.041 176.187 176.094 0.087 0.000 1.053 339 V CA -0.961 61.410 62.300 0.117 0.000 0.987 339 V CB 1.672 33.582 31.823 0.146 0.000 1.006 339 V HN 0.389 nan 8.190 nan 0.000 0.472 340 V N 3.243 123.193 119.914 0.060 0.000 2.555 340 V HA 0.429 4.549 4.120 -0.000 0.000 0.302 340 V C -0.212 175.902 176.094 0.034 0.000 1.038 340 V CA -0.581 61.706 62.300 -0.022 0.000 0.887 340 V CB 2.162 33.864 31.823 -0.202 0.000 0.991 340 V HN 0.683 nan 8.190 nan 0.000 0.434 341 V N 5.746 125.655 119.914 -0.008 0.000 2.383 341 V HA 0.255 4.374 4.120 -0.000 0.000 0.275 341 V C 0.673 176.648 176.094 -0.199 0.000 1.036 341 V CA -0.044 62.182 62.300 -0.122 0.000 0.889 341 V CB 1.330 33.103 31.823 -0.083 0.000 0.985 341 V HN 0.721 nan 8.190 nan 0.000 0.459 342 V N 3.269 123.016 119.914 -0.279 0.000 2.922 342 V HA 0.452 4.571 4.120 -0.000 0.000 0.242 342 V C 0.809 176.758 176.094 -0.242 0.000 1.094 342 V CA 1.012 63.165 62.300 -0.244 0.000 1.106 342 V CB 0.365 32.038 31.823 -0.249 0.000 0.799 342 V HN 0.877 nan 8.190 nan 0.000 0.474 343 A N -0.569 122.071 122.820 -0.300 0.000 2.437 343 A HA 0.618 4.938 4.320 -0.000 0.000 0.293 343 A C 0.566 177.958 177.584 -0.320 0.000 1.038 343 A CA -0.474 51.412 52.037 -0.252 0.000 0.708 343 A CB 1.690 20.570 19.000 -0.198 0.000 1.251 343 A HN -0.055 nan 8.150 nan 0.000 0.409 344 R N 0.746 121.125 120.500 -0.203 0.000 2.075 344 R HA 0.082 4.422 4.340 -0.000 0.000 0.226 344 R C 0.388 176.640 176.300 -0.080 0.000 1.114 344 R CA 1.331 57.342 56.100 -0.148 0.000 0.972 344 R CB 0.104 30.359 30.300 -0.075 0.000 0.869 344 R HN 0.887 nan 8.270 nan 0.000 0.437 345 E N 0.000 120.167 120.200 -0.055 0.000 2.725 345 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 345 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 345 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440