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 3cgl_1_B DATA FIRST_RESID 7 DATA SEQUENCE VIKEEMLIDL HLEGTFNGHY FEIKGKGKGQ PNEGTNTVTL EVTKGGPLPF DATA SEQUENCE GWHILCPQFX XXNKAFVHHP DNIHDYLKLS FPEGYTWERS MHFEDGGLCC DATA SEQUENCE ITNDISLTGN CFYYDIKFTG LNFPPNGPVV QKKTTGWEPS TERLYPRDGV DATA SEQUENCE LIGDIHHALT VEGGGHYACD IKTVYRAKKA ALKMPGYHYV DTKLVIWNND DATA SEQUENCE KEFMKVEEHE IAVARHHPFY 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.040 176.094 -0.091 0.000 1.182 7 V CA 0.000 62.285 62.300 -0.024 0.000 1.235 7 V CB 0.000 31.850 31.823 0.045 0.000 1.184 8 I N 3.517 124.041 120.570 -0.078 0.000 2.352 8 I HA 0.553 4.723 4.170 0.000 0.000 0.290 8 I C 0.263 176.333 176.117 -0.079 0.000 1.036 8 I CA -0.406 60.827 61.300 -0.112 0.000 1.336 8 I CB 1.246 39.199 38.000 -0.078 0.000 1.407 8 I HN 0.223 nan 8.210 nan 0.000 0.497 9 K N 4.496 124.842 120.400 -0.089 0.000 2.210 9 K HA 0.518 4.838 4.320 0.000 0.000 0.236 9 K C 1.158 177.754 176.600 -0.008 0.000 1.016 9 K CA -0.274 55.985 56.287 -0.047 0.000 0.913 9 K CB 0.671 33.137 32.500 -0.056 0.000 1.141 9 K HN 0.537 nan 8.250 nan 0.000 0.462 10 E N 0.464 120.671 120.200 0.011 0.000 2.204 10 E HA -0.115 4.235 4.350 0.000 0.000 0.194 10 E C 0.445 177.087 176.600 0.070 0.000 0.989 10 E CA 1.198 57.622 56.400 0.040 0.000 0.824 10 E CB 0.139 29.858 29.700 0.032 0.000 0.756 10 E HN 0.382 nan 8.360 nan 0.000 0.477 11 E N -0.841 119.393 120.200 0.057 0.000 2.256 11 E HA 0.667 5.017 4.350 0.000 0.000 0.268 11 E C -1.189 175.451 176.600 0.068 0.000 0.877 11 E CA -0.492 55.958 56.400 0.084 0.000 0.757 11 E CB 1.331 31.061 29.700 0.050 0.000 1.183 11 E HN 0.435 nan 8.360 nan 0.000 0.418 12 M N 3.374 123.061 119.600 0.145 0.000 2.501 12 M HA 0.511 4.991 4.480 0.000 0.000 0.293 12 M C -0.685 175.708 176.300 0.155 0.000 1.192 12 M CA -0.757 54.596 55.300 0.090 0.000 0.886 12 M CB 2.266 34.894 32.600 0.047 0.000 1.710 12 M HN 0.432 nan 8.290 nan 0.000 0.457 13 L N 2.313 123.547 121.223 0.018 0.000 2.421 13 L HA 0.616 4.956 4.340 0.000 0.000 0.263 13 L C -0.717 176.165 176.870 0.020 0.000 1.122 13 L CA -0.679 54.155 54.840 -0.009 0.000 0.804 13 L CB 0.937 42.941 42.059 -0.090 0.000 1.150 13 L HN 0.578 nan 8.230 nan 0.000 0.457 14 I N 0.795 121.328 120.570 -0.062 0.000 2.466 14 I HA 0.287 4.457 4.170 0.000 0.000 0.289 14 I C -0.851 175.097 176.117 -0.281 0.000 1.026 14 I CA -0.315 60.878 61.300 -0.179 0.000 1.078 14 I CB 2.051 39.928 38.000 -0.205 0.000 1.249 14 I HN 0.500 nan 8.210 nan 0.000 0.429 15 D N 7.337 127.500 120.400 -0.396 0.000 2.492 15 D HA 0.582 5.222 4.640 0.000 0.000 0.248 15 D C -1.487 174.715 176.300 -0.165 0.000 1.101 15 D CA -0.390 53.465 54.000 -0.242 0.000 0.840 15 D CB 2.084 42.740 40.800 -0.239 0.000 1.209 15 D HN 0.380 nan 8.370 nan 0.000 0.524 16 L N 1.898 123.096 121.223 -0.041 0.000 2.388 16 L HA 0.639 4.979 4.340 0.000 0.000 0.264 16 L C -1.331 175.689 176.870 0.250 0.000 0.998 16 L CA -0.621 54.283 54.840 0.106 0.000 0.817 16 L CB 2.428 44.559 42.059 0.120 0.000 1.338 16 L HN 0.361 nan 8.230 nan 0.000 0.414 17 H N 2.819 122.002 119.070 0.189 0.000 2.759 17 H HA 0.591 5.147 4.556 -0.000 0.000 0.354 17 H C -2.015 173.421 175.328 0.181 0.000 1.074 17 H CA -0.686 55.461 56.048 0.165 0.000 1.226 17 H CB 2.560 32.397 29.762 0.125 0.000 1.648 17 H HN 0.913 nan 8.280 nan 0.000 0.529 18 L N 4.623 125.707 121.223 -0.232 0.000 2.356 18 L HA 0.425 4.765 4.340 0.000 0.000 0.277 18 L C -0.943 175.683 176.870 -0.407 0.000 0.996 18 L CA -0.489 54.263 54.840 -0.146 0.000 0.822 18 L CB 1.607 43.718 42.059 0.087 0.000 1.256 18 L HN 0.670 nan 8.230 nan 0.000 0.413 19 E N 3.443 123.487 120.200 -0.260 0.000 2.187 19 E HA 0.735 5.085 4.350 0.000 0.000 0.268 19 E C -0.639 175.736 176.600 -0.375 0.000 0.896 19 E CA -0.727 55.493 56.400 -0.300 0.000 0.766 19 E CB 2.194 31.914 29.700 0.034 0.000 1.142 19 E HN 0.777 nan 8.360 nan 0.000 0.408 20 G N 0.852 109.160 108.800 -0.821 0.000 2.677 20 G HA2 0.559 4.519 3.960 0.000 0.000 0.291 20 G HA3 0.559 4.519 3.960 0.000 0.000 0.291 20 G C -1.032 173.558 174.900 -0.516 0.000 1.435 20 G CA -0.655 44.056 45.100 -0.649 0.000 0.826 20 G HN 0.412 nan 8.290 nan 0.000 0.491 21 T N -2.093 112.525 114.554 0.107 0.000 2.893 21 T HA 0.744 5.094 4.350 0.000 0.000 0.291 21 T C -1.462 173.587 174.700 0.581 0.000 1.028 21 T CA -0.757 61.556 62.100 0.356 0.000 0.995 21 T CB 2.119 71.139 68.868 0.254 0.000 1.051 21 T HN 0.890 nan 8.240 nan 0.000 0.470 22 F N 2.781 122.992 119.950 0.435 0.000 2.539 22 F HA 0.457 4.984 4.527 0.000 0.000 0.328 22 F C 0.002 175.872 175.800 0.117 0.000 1.148 22 F CA -0.644 57.431 58.000 0.124 0.000 0.940 22 F CB 1.052 39.763 39.000 -0.482 0.000 1.194 22 F HN 0.749 nan 8.300 nan 0.000 0.438 23 N N 4.399 122.833 118.700 -0.443 0.000 2.707 23 N HA -0.211 4.529 4.740 0.000 0.000 0.253 23 N C 0.968 176.513 175.510 0.059 0.000 0.998 23 N CA 1.652 54.581 53.050 -0.202 0.000 0.751 23 N CB -1.085 37.266 38.487 -0.227 0.000 0.920 23 N HN 1.334 nan 8.380 nan 0.000 0.539 24 G N -1.589 107.278 108.800 0.113 0.000 2.199 24 G HA2 -0.359 3.601 3.960 0.000 0.000 0.254 24 G HA3 -0.359 3.601 3.960 0.000 0.000 0.254 24 G C -0.147 174.914 174.900 0.269 0.000 0.982 24 G CA 0.570 45.768 45.100 0.162 0.000 0.632 24 G HN 0.883 nan 8.290 nan 0.000 0.529 25 H N -0.287 118.949 119.070 0.277 0.000 2.594 25 H HA 0.598 5.154 4.556 -0.000 0.000 0.304 25 H C -0.126 175.488 175.328 0.477 0.000 1.068 25 H CA -0.839 55.420 56.048 0.352 0.000 1.308 25 H CB 0.188 30.175 29.762 0.375 0.000 1.409 25 H HN 0.285 nan 8.280 nan 0.000 0.460 26 Y N 6.847 127.091 120.300 -0.094 0.000 2.346 26 Y HA 0.311 4.861 4.550 0.000 0.000 0.330 26 Y C -1.088 174.807 175.900 -0.008 0.000 1.178 26 Y CA -0.195 57.883 58.100 -0.037 0.000 1.331 26 Y CB 0.282 38.705 38.460 -0.062 0.000 1.253 26 Y HN 0.638 nan 8.280 nan 0.000 0.529 27 F N 1.727 121.241 119.950 -0.726 0.000 2.668 27 F HA 0.673 5.200 4.527 -0.000 0.000 0.309 27 F C -1.751 173.701 175.800 -0.580 0.000 1.117 27 F CA -1.183 56.548 58.000 -0.447 0.000 0.951 27 F CB 1.475 40.445 39.000 -0.050 0.000 1.323 27 F HN 0.372 nan 8.300 nan 0.000 0.451 28 E N 2.119 122.197 120.200 -0.204 0.000 2.317 28 E HA 0.717 5.067 4.350 0.000 0.000 0.270 28 E C -1.482 175.127 176.600 0.015 0.000 0.885 28 E CA -0.940 55.330 56.400 -0.218 0.000 0.760 28 E CB 3.330 32.966 29.700 -0.106 0.000 1.227 28 E HN 0.634 nan 8.360 nan 0.000 0.434 29 I N 2.135 122.682 120.570 -0.037 0.000 2.533 29 I HA 0.370 4.540 4.170 0.000 0.000 0.290 29 I C -0.716 175.417 176.117 0.026 0.000 1.056 29 I CA -0.831 60.530 61.300 0.102 0.000 1.057 29 I CB 2.055 40.233 38.000 0.296 0.000 1.240 29 I HN 0.234 nan 8.210 nan 0.000 0.423 30 K N 3.490 123.939 120.400 0.081 0.000 2.259 30 K HA 0.887 5.207 4.320 0.000 0.000 0.249 30 K C -0.624 176.004 176.600 0.047 0.000 0.942 30 K CA -0.390 55.967 56.287 0.117 0.000 0.816 30 K CB 2.160 34.763 32.500 0.171 0.000 1.155 30 K HN 0.786 nan 8.250 nan 0.000 0.428 31 G N 1.876 110.699 108.800 0.038 0.000 2.687 31 G HA2 0.619 4.579 3.960 0.000 0.000 0.291 31 G HA3 0.619 4.579 3.960 0.000 0.000 0.291 31 G C -1.802 173.080 174.900 -0.030 0.000 1.420 31 G CA -0.748 44.336 45.100 -0.025 0.000 0.796 31 G HN 0.607 nan 8.290 nan 0.000 0.485 32 K N -1.086 119.279 120.400 -0.058 0.000 2.555 32 K HA 0.867 5.187 4.320 0.000 0.000 0.279 32 K C -0.348 176.202 176.600 -0.083 0.000 0.986 32 K CA -0.059 56.181 56.287 -0.079 0.000 0.880 32 K CB 1.495 33.961 32.500 -0.057 0.000 1.474 32 K HN 1.933 nan 8.250 nan 0.000 0.433 33 G N 0.152 108.895 108.800 -0.096 0.000 2.435 33 G HA2 0.518 4.478 3.960 0.000 0.000 0.296 33 G HA3 0.518 4.478 3.960 0.000 0.000 0.296 33 G C -1.892 172.959 174.900 -0.082 0.000 1.240 33 G CA -0.341 44.705 45.100 -0.088 0.000 0.872 33 G HN 0.991 nan 8.290 nan 0.000 0.480 34 K N -1.667 118.671 120.400 -0.103 0.000 2.642 34 K HA 0.738 5.058 4.320 0.000 0.000 0.290 34 K C -0.596 175.902 176.600 -0.169 0.000 1.006 34 K CA -0.479 55.770 56.287 -0.064 0.000 0.869 34 K CB 1.571 34.058 32.500 -0.022 0.000 1.499 34 K HN 1.799 nan 8.250 nan 0.000 0.403 35 G N 0.462 109.220 108.800 -0.070 0.000 2.649 35 G HA2 0.474 4.434 3.960 0.000 0.000 0.290 35 G HA3 0.474 4.434 3.960 0.000 0.000 0.290 35 G C -1.937 173.132 174.900 0.282 0.000 1.426 35 G CA -0.744 44.272 45.100 -0.139 0.000 0.794 35 G HN 0.341 nan 8.290 nan 0.000 0.483 36 Q N 0.598 120.570 119.800 0.286 0.000 2.523 36 Q HA 0.371 4.711 4.340 0.000 0.000 0.251 36 Q C -2.032 174.173 176.000 0.342 0.000 1.033 36 Q CA -1.865 54.096 55.803 0.263 0.000 0.746 36 Q CB 2.479 31.301 28.738 0.140 0.000 1.189 36 Q HN 0.219 nan 8.270 nan 0.000 0.508 37 P HA -0.185 nan 4.420 nan 0.000 0.216 37 P C 0.370 177.755 177.300 0.142 0.000 1.150 37 P CA 1.287 64.481 63.100 0.157 0.000 0.843 37 P CB 0.446 32.105 31.700 -0.068 0.000 0.787 38 N N -0.870 117.912 118.700 0.137 0.000 2.376 38 N HA -0.070 4.670 4.740 0.000 0.000 0.177 38 N C 1.393 177.068 175.510 0.275 0.000 1.024 38 N CA 0.826 53.976 53.050 0.168 0.000 0.893 38 N CB -0.391 38.166 38.487 0.118 0.000 0.980 38 N HN 0.300 nan 8.380 nan 0.000 0.439 39 E N 0.035 120.346 120.200 0.186 0.000 2.371 39 E HA 0.056 4.406 4.350 0.000 0.000 0.194 39 E C 0.749 177.421 176.600 0.119 0.000 1.012 39 E CA 0.408 56.875 56.400 0.111 0.000 0.860 39 E CB 0.127 29.870 29.700 0.073 0.000 0.811 39 E HN 0.350 nan 8.360 nan 0.000 0.502 40 G N 2.511 111.428 108.800 0.195 0.000 2.160 40 G HA2 -0.261 3.700 3.960 0.000 0.000 0.244 40 G HA3 -0.261 3.700 3.960 0.000 0.000 0.244 40 G C 0.366 175.329 174.900 0.104 0.000 1.022 40 G CA 0.801 46.011 45.100 0.183 0.000 0.741 40 G HN 0.364 nan 8.290 nan 0.000 0.508 41 T N -2.235 112.371 114.554 0.087 0.000 2.907 41 T HA 0.736 5.086 4.350 0.000 0.000 0.292 41 T C -0.596 173.991 174.700 -0.189 0.000 1.043 41 T CA -0.173 61.886 62.100 -0.069 0.000 1.003 41 T CB 2.447 71.329 68.868 0.024 0.000 1.084 41 T HN 1.492 nan 8.240 nan 0.000 0.483 42 N N -0.773 117.682 118.700 -0.408 0.000 2.636 42 N HA 0.531 5.271 4.740 0.000 0.000 0.261 42 N C -1.702 173.586 175.510 -0.369 0.000 1.195 42 N CA -0.838 51.908 53.050 -0.506 0.000 0.902 42 N CB 1.995 39.889 38.487 -0.989 0.000 1.627 42 N HN 0.601 nan 8.380 nan 0.000 0.491 43 T N 0.669 115.084 114.554 -0.233 0.000 2.841 43 T HA 0.677 5.027 4.350 0.000 0.000 0.283 43 T C -0.702 173.939 174.700 -0.098 0.000 1.000 43 T CA -0.611 61.422 62.100 -0.110 0.000 0.977 43 T CB 1.244 70.081 68.868 -0.051 0.000 0.979 43 T HN 0.712 nan 8.240 nan 0.000 0.446 44 V N 0.279 120.170 119.914 -0.039 0.000 2.876 44 V HA 0.895 5.015 4.120 0.000 0.000 0.312 44 V C -0.516 175.560 176.094 -0.030 0.000 1.085 44 V CA -0.782 61.498 62.300 -0.033 0.000 0.945 44 V CB 2.053 33.880 31.823 0.007 0.000 1.017 44 V HN 0.815 nan 8.190 nan 0.000 0.428 45 T N 6.025 120.545 114.554 -0.058 0.000 2.812 45 T HA 0.736 5.086 4.350 0.000 0.000 0.282 45 T C -0.854 173.783 174.700 -0.104 0.000 0.990 45 T CA -0.407 61.651 62.100 -0.071 0.000 0.960 45 T CB 1.162 69.998 68.868 -0.054 0.000 0.948 45 T HN 0.566 nan 8.240 nan 0.000 0.438 46 L N 2.939 124.078 121.223 -0.140 0.000 2.362 46 L HA 0.616 4.956 4.340 0.000 0.000 0.271 46 L C 0.195 177.014 176.870 -0.084 0.000 1.002 46 L CA -0.722 54.030 54.840 -0.148 0.000 0.818 46 L CB 1.750 43.658 42.059 -0.251 0.000 1.298 46 L HN 0.676 nan 8.230 nan 0.000 0.420 47 E N 1.763 121.954 120.200 -0.016 0.000 2.224 47 E HA 0.372 4.722 4.350 0.000 0.000 0.265 47 E C -1.051 175.601 176.600 0.087 0.000 0.878 47 E CA -0.797 55.611 56.400 0.012 0.000 0.759 47 E CB 3.226 32.928 29.700 0.004 0.000 1.164 47 E HN 0.186 nan 8.360 nan 0.000 0.414 48 V N 2.947 122.931 119.914 0.117 0.000 2.446 48 V HA -0.010 4.111 4.120 0.000 0.000 0.276 48 V C 1.379 177.539 176.094 0.110 0.000 1.030 48 V CA 0.670 63.064 62.300 0.156 0.000 1.033 48 V CB 0.358 32.280 31.823 0.165 0.000 0.993 48 V HN 0.847 nan 8.190 nan 0.000 0.477 49 T N 0.960 115.583 114.554 0.115 0.000 3.069 49 T HA 0.279 4.629 4.350 0.000 0.000 0.252 49 T C 0.359 175.127 174.700 0.112 0.000 1.053 49 T CA -0.203 61.960 62.100 0.105 0.000 0.964 49 T CB 0.241 69.180 68.868 0.118 0.000 1.005 49 T HN 0.415 nan 8.240 nan 0.000 0.532 50 K N 0.198 120.671 120.400 0.122 0.000 2.584 50 K HA 0.433 4.753 4.320 0.000 0.000 0.260 50 K C 0.213 176.904 176.600 0.152 0.000 0.949 50 K CA 0.335 56.700 56.287 0.130 0.000 0.888 50 K CB 1.353 33.932 32.500 0.131 0.000 1.330 50 K HN 0.309 nan 8.250 nan 0.000 0.432 51 G N 1.726 110.623 108.800 0.163 0.000 2.143 51 G HA2 -0.228 3.732 3.960 0.000 0.000 0.248 51 G HA3 -0.228 3.732 3.960 0.000 0.000 0.248 51 G C 0.304 175.398 174.900 0.323 0.000 0.991 51 G CA 0.280 45.512 45.100 0.220 0.000 0.689 51 G HN 0.807 nan 8.290 nan 0.000 0.522 52 G N -0.220 108.688 108.800 0.180 0.000 2.461 52 G HA2 0.774 4.734 3.960 0.000 0.000 0.329 52 G HA3 0.774 4.734 3.960 0.000 0.000 0.329 52 G C -1.477 173.462 174.900 0.066 0.000 1.170 52 G CA -0.721 44.436 45.100 0.095 0.000 0.935 52 G HN 0.286 nan 8.290 nan 0.000 0.492 53 P HA 0.142 nan 4.420 nan 0.000 0.268 53 P C 0.016 177.237 177.300 -0.133 0.000 1.204 53 P CA -0.181 62.891 63.100 -0.047 0.000 0.768 53 P CB 0.880 32.549 31.700 -0.052 0.000 0.842 54 L N 5.273 126.335 121.223 -0.268 0.000 2.499 54 L HA 0.055 4.395 4.340 0.000 0.000 0.273 54 L C -1.172 175.330 176.870 -0.613 0.000 1.195 54 L CA -1.247 53.239 54.840 -0.589 0.000 0.882 54 L CB -0.120 41.247 42.059 -1.153 0.000 1.133 54 L HN 0.307 nan 8.230 nan 0.000 0.483 55 P HA 0.091 nan 4.420 nan 0.000 0.243 55 P C -0.924 176.256 177.300 -0.199 0.000 1.668 55 P CA 0.183 63.105 63.100 -0.296 0.000 0.898 55 P CB -0.498 31.052 31.700 -0.251 0.000 1.637 56 F N -4.047 115.591 119.950 -0.519 0.000 2.770 56 F HA 0.661 5.188 4.527 0.000 0.000 0.313 56 F C -0.191 175.266 175.800 -0.570 0.000 1.154 56 F CA -1.670 55.927 58.000 -0.671 0.000 0.923 56 F CB 0.224 38.382 39.000 -1.403 0.000 1.301 56 F HN -0.133 nan 8.300 nan 0.000 0.449 57 G N 1.627 110.225 108.800 -0.337 0.000 2.398 57 G HA2 0.050 4.010 3.960 0.000 0.000 0.246 57 G HA3 0.050 4.010 3.960 0.000 0.000 0.246 57 G C 0.275 174.947 174.900 -0.380 0.000 1.289 57 G CA -0.235 44.656 45.100 -0.348 0.000 0.869 57 G HN 1.005 nan 8.290 nan 0.000 0.543 58 W N 2.327 123.166 121.300 -0.769 0.000 2.342 58 W HA -0.187 4.474 4.660 0.000 0.000 0.297 58 W C 1.814 178.125 176.519 -0.347 0.000 1.213 58 W CA 1.630 58.570 57.345 -0.675 0.000 1.251 58 W CB -0.119 28.785 29.460 -0.926 0.000 1.136 58 W HN 0.892 nan 8.180 nan 0.000 0.526 59 H N 0.609 119.671 119.070 -0.014 0.000 2.456 59 H HA -0.177 4.379 4.556 -0.000 0.000 0.296 59 H C 2.149 177.636 175.328 0.266 0.000 1.079 59 H CA 2.512 58.648 56.048 0.146 0.000 1.322 59 H CB -0.777 28.939 29.762 -0.076 0.000 1.388 59 H HN 0.329 nan 8.280 nan 0.000 0.538 60 I N -1.305 119.374 120.570 0.182 0.000 2.567 60 I HA -0.174 3.996 4.170 0.000 0.000 0.257 60 I C 1.421 177.679 176.117 0.236 0.000 1.184 60 I CA 1.403 62.927 61.300 0.374 0.000 1.451 60 I CB -0.364 37.758 38.000 0.204 0.000 1.089 60 I HN 0.144 nan 8.210 nan 0.000 0.441 61 L N 0.005 121.123 121.223 -0.174 0.000 2.341 61 L HA -0.041 4.299 4.340 0.000 0.000 0.214 61 L C 2.658 179.290 176.870 -0.396 0.000 1.115 61 L CA 0.285 54.812 54.840 -0.522 0.000 0.820 61 L CB -0.534 40.947 42.059 -0.963 0.000 0.944 61 L HN 0.418 nan 8.230 nan 0.000 0.452 62 C N 0.906 120.248 119.300 0.071 0.000 2.398 62 C HA -0.124 4.336 4.460 0.000 0.000 0.276 62 C C 0.218 175.289 174.990 0.135 0.000 1.222 62 C CA 0.913 60.133 59.018 0.337 0.000 1.746 62 C CB -1.658 26.415 27.740 0.555 0.000 2.039 62 C HN 0.374 nan 8.230 nan 0.000 0.470 63 P HA -0.072 nan 4.420 nan 0.000 0.226 63 P C 1.390 178.664 177.300 -0.043 0.000 1.153 63 P CA 1.188 64.205 63.100 -0.138 0.000 0.777 63 P CB -0.234 31.276 31.700 -0.316 0.000 0.794 64 Q N -1.004 118.765 119.800 -0.052 0.000 2.187 64 Q HA 0.034 4.374 4.340 0.000 0.000 0.199 64 Q C 1.089 177.182 176.000 0.155 0.000 0.957 64 Q CA 0.745 56.607 55.803 0.098 0.000 0.857 64 Q CB -0.866 27.852 28.738 -0.034 0.000 0.929 64 Q HN 0.343 nan 8.270 nan 0.000 0.453 70 K N 1.587 122.103 120.400 0.193 0.000 2.632 70 K HA 0.198 4.518 4.320 0.000 0.000 0.196 70 K C 1.253 177.830 176.600 -0.037 0.000 1.023 70 K CA 0.533 56.845 56.287 0.041 0.000 1.098 70 K CB -0.317 32.114 32.500 -0.115 0.000 0.862 70 K HN 0.583 nan 8.250 nan 0.000 0.504 71 A N -0.158 122.616 122.820 -0.076 0.000 2.119 71 A HA -0.004 4.316 4.320 0.000 0.000 0.217 71 A C 0.934 178.327 177.584 -0.318 0.000 1.153 71 A CA 0.453 52.340 52.037 -0.250 0.000 0.692 71 A CB -0.355 18.400 19.000 -0.409 0.000 0.799 71 A HN 0.231 nan 8.150 nan 0.000 0.458 72 F N 0.453 120.390 119.950 -0.022 0.000 2.980 72 F HA 0.328 4.854 4.527 -0.000 0.000 0.299 72 F C -0.242 175.580 175.800 0.036 0.000 1.211 72 F CA -0.162 57.848 58.000 0.016 0.000 1.328 72 F CB 0.475 39.482 39.000 0.012 0.000 1.154 72 F HN -0.154 nan 8.300 nan 0.000 0.528 73 V N -0.485 119.536 119.914 0.178 0.000 2.540 73 V HA 0.170 4.290 4.120 0.000 0.000 0.302 73 V C -0.399 175.851 176.094 0.259 0.000 1.035 73 V CA -1.142 61.270 62.300 0.188 0.000 0.873 73 V CB 1.536 33.462 31.823 0.172 0.000 0.992 73 V HN 0.198 nan 8.190 nan 0.000 0.428 74 H N 3.768 122.901 119.070 0.105 0.000 2.899 74 H HA 0.352 4.908 4.556 0.000 0.000 0.303 74 H C -0.622 174.731 175.328 0.042 0.000 1.042 74 H CA 0.363 56.463 56.048 0.087 0.000 1.479 74 H CB 0.155 29.938 29.762 0.034 0.000 1.493 74 H HN 0.704 nan 8.280 nan 0.000 0.534 75 H N 6.469 125.224 119.070 -0.524 0.000 2.511 75 H HA 0.265 4.821 4.556 -0.000 0.000 0.328 75 H C -1.918 173.079 175.328 -0.551 0.000 1.044 75 H CA -2.029 53.753 56.048 -0.445 0.000 1.212 75 H CB 0.947 30.531 29.762 -0.298 0.000 1.428 75 H HN 0.686 nan 8.280 nan 0.000 0.483 76 P HA -0.005 nan 4.420 nan 0.000 0.273 76 P C 0.265 177.502 177.300 -0.105 0.000 1.250 76 P CA -0.330 62.663 63.100 -0.179 0.000 0.793 76 P CB 1.259 32.903 31.700 -0.093 0.000 1.011 77 D N -0.279 120.093 120.400 -0.046 0.000 2.228 77 D HA -0.168 4.472 4.640 0.000 0.000 0.203 77 D C 1.383 177.681 176.300 -0.003 0.000 0.988 77 D CA 1.518 55.506 54.000 -0.020 0.000 0.864 77 D CB -0.588 40.217 40.800 0.008 0.000 0.928 77 D HN 0.648 nan 8.370 nan 0.000 0.469 78 N N -0.588 118.117 118.700 0.008 0.000 2.280 78 N HA 0.057 4.797 4.740 0.000 0.000 0.192 78 N C -0.095 175.436 175.510 0.036 0.000 1.109 78 N CA -0.074 53.011 53.050 0.058 0.000 0.855 78 N CB 0.390 38.951 38.487 0.124 0.000 0.974 78 N HN 0.025 nan 8.380 nan 0.000 0.482 79 I N 1.482 122.009 120.570 -0.072 0.000 2.390 79 I HA 0.115 4.285 4.170 0.000 0.000 0.283 79 I C -0.064 176.034 176.117 -0.030 0.000 1.016 79 I CA -0.902 60.306 61.300 -0.153 0.000 1.151 79 I CB 0.833 38.575 38.000 -0.430 0.000 1.293 79 I HN 0.266 nan 8.210 nan 0.000 0.458 80 H N 6.101 125.123 119.070 -0.081 0.000 3.125 80 H HA -0.065 4.492 4.556 0.000 0.000 0.310 80 H C -0.521 174.756 175.328 -0.086 0.000 0.980 80 H CA 0.811 56.825 56.048 -0.057 0.000 1.422 80 H CB 0.815 30.563 29.762 -0.024 0.000 1.432 80 H HN 0.513 nan 8.280 nan 0.000 0.577 81 D N 5.480 125.635 120.400 -0.408 0.000 2.564 81 D HA -0.070 4.570 4.640 0.000 0.000 0.226 81 D C 0.970 177.086 176.300 -0.306 0.000 1.149 81 D CA -0.299 53.390 54.000 -0.518 0.000 0.994 81 D CB -0.433 39.962 40.800 -0.674 0.000 1.029 81 D HN 0.587 nan 8.370 nan 0.000 0.517 82 Y N 3.040 123.217 120.300 -0.206 0.000 2.102 82 Y HA -0.268 4.282 4.550 0.000 0.000 0.280 82 Y C 1.601 177.367 175.900 -0.223 0.000 1.178 82 Y CA 1.842 59.876 58.100 -0.111 0.000 1.146 82 Y CB -0.027 38.383 38.460 -0.083 0.000 0.968 82 Y HN 0.376 nan 8.280 nan 0.000 0.504 83 L N -0.294 120.724 121.223 -0.341 0.000 2.109 83 L HA -0.168 4.172 4.340 0.000 0.000 0.207 83 L C 2.454 179.196 176.870 -0.213 0.000 1.086 83 L CA 1.303 55.835 54.840 -0.514 0.000 0.760 83 L CB -0.500 41.213 42.059 -0.577 0.000 0.910 83 L HN 0.146 nan 8.230 nan 0.000 0.437 84 K N 0.340 120.637 120.400 -0.172 0.000 2.097 84 K HA -0.087 4.233 4.320 0.000 0.000 0.205 84 K C 1.954 178.585 176.600 0.050 0.000 1.050 84 K CA 1.055 57.344 56.287 0.003 0.000 0.938 84 K CB -0.093 32.327 32.500 -0.133 0.000 0.718 84 K HN 0.283 nan 8.250 nan 0.000 0.442 85 L N 1.499 122.653 121.223 -0.115 0.000 2.552 85 L HA -0.069 4.271 4.340 0.000 0.000 0.227 85 L C 2.287 179.082 176.870 -0.126 0.000 1.146 85 L CA 0.448 55.227 54.840 -0.101 0.000 0.858 85 L CB -0.283 41.697 42.059 -0.131 0.000 0.969 85 L HN 0.203 nan 8.230 nan 0.000 0.451 86 S N -0.734 114.820 115.700 -0.243 0.000 2.461 86 S HA -0.012 4.458 4.470 0.000 0.000 0.228 86 S C 0.645 175.060 174.600 -0.308 0.000 1.005 86 S CA -0.011 57.971 58.200 -0.364 0.000 0.942 86 S CB -0.333 62.523 63.200 -0.573 0.000 0.776 86 S HN 0.112 nan 8.310 nan 0.000 0.514 87 F N 2.808 122.753 119.950 -0.007 0.000 2.382 87 F HA 0.414 4.942 4.527 0.001 0.000 0.331 87 F C -0.973 174.833 175.800 0.009 0.000 1.121 87 F CA -2.152 55.874 58.000 0.044 0.000 1.183 87 F CB 0.548 39.606 39.000 0.097 0.000 1.207 87 F HN -0.051 nan 8.300 nan 0.000 0.555 88 P HA -0.054 nan 4.420 nan 0.000 0.231 88 P C 0.678 178.101 177.300 0.206 0.000 1.168 88 P CA 0.979 64.241 63.100 0.270 0.000 0.779 88 P CB 0.242 32.026 31.700 0.141 0.000 0.844 89 E N 0.429 120.659 120.200 0.049 0.000 2.085 89 E HA 0.110 4.460 4.350 0.000 0.000 0.194 89 E C 1.417 177.966 176.600 -0.084 0.000 0.994 89 E CA 1.439 57.831 56.400 -0.014 0.000 0.801 89 E CB -0.809 28.863 29.700 -0.047 0.000 0.743 89 E HN 0.377 nan 8.360 nan 0.000 0.453 90 G N -0.815 107.773 108.800 -0.353 0.000 2.549 90 G HA2 -0.054 3.906 3.960 0.000 0.000 0.404 90 G HA3 -0.054 3.906 3.960 0.000 0.000 0.404 90 G C -1.014 173.665 174.900 -0.368 0.000 1.292 90 G CA -0.506 44.205 45.100 -0.649 0.000 0.935 90 G HN 0.389 nan 8.290 nan 0.000 0.512 91 Y N -2.346 117.718 120.300 -0.394 0.000 2.670 91 Y HA 0.846 5.396 4.550 -0.000 0.000 0.334 91 Y C 0.070 175.928 175.900 -0.069 0.000 1.185 91 Y CA -0.403 57.579 58.100 -0.197 0.000 1.053 91 Y CB 1.309 39.656 38.460 -0.189 0.000 1.298 91 Y HN 1.461 nan 8.280 nan 0.000 0.459 92 T N -0.157 114.393 114.554 -0.007 0.000 2.885 92 T HA 0.659 5.009 4.350 0.000 0.000 0.285 92 T C -1.056 173.724 174.700 0.132 0.000 1.019 92 T CA -0.598 61.422 62.100 -0.132 0.000 1.010 92 T CB 1.527 70.339 68.868 -0.093 0.000 1.022 92 T HN 1.093 nan 8.240 nan 0.000 0.466 93 W N 1.894 123.162 121.300 -0.053 0.000 2.799 93 W HA 0.755 5.415 4.660 -0.000 0.000 0.349 93 W C -1.062 175.383 176.519 -0.124 0.000 1.100 93 W CA -1.092 56.208 57.345 -0.076 0.000 1.174 93 W CB 1.274 30.659 29.460 -0.125 0.000 1.427 93 W HN 0.961 nan 8.180 nan 0.000 0.547 94 E N 2.138 122.514 120.200 0.294 0.000 2.275 94 E HA 0.612 4.962 4.350 0.000 0.000 0.270 94 E C -1.654 175.048 176.600 0.171 0.000 0.882 94 E CA -1.017 55.493 56.400 0.183 0.000 0.758 94 E CB 3.175 32.903 29.700 0.047 0.000 1.195 94 E HN 0.595 nan 8.360 nan 0.000 0.419 95 R N 1.732 122.355 120.500 0.205 0.000 2.673 95 R HA 0.425 4.765 4.340 0.000 0.000 0.281 95 R C -1.438 174.895 176.300 0.054 0.000 0.991 95 R CA -0.433 55.716 56.100 0.081 0.000 0.896 95 R CB 2.145 32.482 30.300 0.062 0.000 1.201 95 R HN 0.771 nan 8.270 nan 0.000 0.457 96 S N 4.143 119.853 115.700 0.016 0.000 2.503 96 S HA 0.605 5.075 4.470 0.000 0.000 0.301 96 S C -0.290 174.323 174.600 0.021 0.000 1.087 96 S CA -0.951 57.262 58.200 0.021 0.000 1.042 96 S CB 1.648 64.900 63.200 0.086 0.000 1.043 96 S HN 0.573 nan 8.310 nan 0.000 0.489 97 M N 3.211 122.800 119.600 -0.019 0.000 2.053 97 M HA 0.291 4.771 4.480 0.000 0.000 0.297 97 M C -1.627 174.561 176.300 -0.187 0.000 0.921 97 M CA -0.329 54.919 55.300 -0.087 0.000 0.918 97 M CB 1.328 33.934 32.600 0.009 0.000 1.499 97 M HN 0.776 nan 8.290 nan 0.000 0.422 98 H N 2.431 121.366 119.070 -0.225 0.000 2.594 98 H HA 0.491 5.047 4.556 -0.000 0.000 0.304 98 H C -1.045 174.125 175.328 -0.264 0.000 1.068 98 H CA 0.274 56.235 56.048 -0.146 0.000 1.308 98 H CB 0.607 30.316 29.762 -0.088 0.000 1.409 98 H HN 0.390 nan 8.280 nan 0.000 0.460 99 F N 0.661 120.595 119.950 -0.027 0.000 2.403 99 F HA 0.151 4.678 4.527 -0.000 0.000 0.326 99 F C 1.809 177.549 175.800 -0.099 0.000 1.081 99 F CA -0.738 57.179 58.000 -0.139 0.000 1.041 99 F CB 1.106 40.007 39.000 -0.166 0.000 1.234 99 F HN 0.631 nan 8.300 nan 0.000 0.503 100 E N -0.547 119.678 120.200 0.041 0.000 2.338 100 E HA -0.161 4.189 4.350 0.000 0.000 0.197 100 E C 0.292 176.979 176.600 0.146 0.000 1.007 100 E CA 1.294 57.742 56.400 0.080 0.000 0.849 100 E CB -0.387 29.353 29.700 0.067 0.000 0.774 100 E HN 0.643 nan 8.360 nan 0.000 0.506 101 D N -0.478 120.062 120.400 0.233 0.000 2.368 101 D HA 0.148 4.788 4.640 0.000 0.000 0.218 101 D C 1.252 177.599 176.300 0.078 0.000 1.112 101 D CA 0.236 54.350 54.000 0.189 0.000 0.834 101 D CB 0.561 41.522 40.800 0.269 0.000 0.953 101 D HN 0.292 nan 8.370 nan 0.000 0.505 102 G N -0.581 108.242 108.800 0.038 0.000 2.213 102 G HA2 -0.171 3.789 3.960 0.000 0.000 0.236 102 G HA3 -0.171 3.789 3.960 0.000 0.000 0.236 102 G C 0.731 175.495 174.900 -0.228 0.000 0.991 102 G CA -0.128 44.941 45.100 -0.052 0.000 0.629 102 G HN 0.771 nan 8.290 nan 0.000 0.517 103 G N -0.130 108.415 108.800 -0.424 0.000 2.432 103 G HA2 0.563 4.523 3.960 0.000 0.000 0.239 103 G HA3 0.563 4.523 3.960 0.000 0.000 0.239 103 G C -0.425 174.071 174.900 -0.674 0.000 1.291 103 G CA 0.701 45.011 45.100 -1.316 0.000 0.863 103 G HN 1.323 nan 8.290 nan 0.000 0.560 104 L N 2.081 122.930 121.223 -0.623 0.000 2.436 104 L HA 0.640 4.980 4.340 0.000 0.000 0.268 104 L C -0.724 176.153 176.870 0.011 0.000 0.974 104 L CA -0.752 53.951 54.840 -0.228 0.000 0.826 104 L CB 1.754 43.600 42.059 -0.355 0.000 1.291 104 L HN 0.524 nan 8.230 nan 0.000 0.406 105 C N 3.102 122.478 119.300 0.127 0.000 2.417 105 C HA 0.756 5.216 4.460 0.000 0.000 0.324 105 C C -0.391 174.536 174.990 -0.104 0.000 1.240 105 C CA -0.693 58.331 59.018 0.010 0.000 1.632 105 C CB 0.762 28.644 27.740 0.237 0.000 2.241 105 C HN 0.896 nan 8.230 nan 0.000 0.499 106 C N 3.730 122.901 119.300 -0.214 0.000 2.364 106 C HA 0.784 5.244 4.460 0.000 0.000 0.324 106 C C -0.608 174.312 174.990 -0.118 0.000 1.234 106 C CA -0.336 58.608 59.018 -0.123 0.000 1.417 106 C CB -0.590 27.081 27.740 -0.114 0.000 2.101 106 C HN 0.746 nan 8.230 nan 0.000 0.466 107 I N 3.189 123.777 120.570 0.031 0.000 2.686 107 I HA 0.665 4.835 4.170 0.000 0.000 0.295 107 I C 0.245 176.423 176.117 0.102 0.000 1.114 107 I CA -0.144 61.228 61.300 0.120 0.000 1.038 107 I CB 2.307 40.520 38.000 0.354 0.000 1.238 107 I HN 0.653 nan 8.210 nan 0.000 0.420 108 T N 0.582 115.068 114.554 -0.115 0.000 2.916 108 T HA 0.733 5.084 4.350 0.000 0.000 0.292 108 T C -0.837 173.404 174.700 -0.765 0.000 1.055 108 T CA -0.804 61.081 62.100 -0.359 0.000 1.009 108 T CB 2.063 70.805 68.868 -0.210 0.000 1.118 108 T HN 0.506 nan 8.240 nan 0.000 0.497 109 N N 0.762 118.749 118.700 -1.189 0.000 2.336 109 N HA 0.315 5.055 4.740 0.000 0.000 0.290 109 N C -2.272 172.781 175.510 -0.762 0.000 1.058 109 N CA -0.466 51.923 53.050 -1.101 0.000 0.865 109 N CB 2.391 39.823 38.487 -1.758 0.000 1.581 109 N HN 0.803 nan 8.380 nan 0.000 0.480 110 D N 3.693 123.844 120.400 -0.414 0.000 2.349 110 D HA 0.389 5.029 4.640 0.000 0.000 0.232 110 D C -0.533 175.659 176.300 -0.179 0.000 1.071 110 D CA -0.236 53.598 54.000 -0.276 0.000 0.832 110 D CB 0.819 41.534 40.800 -0.142 0.000 1.086 110 D HN 0.520 nan 8.370 nan 0.000 0.504 111 I N 2.754 123.180 120.570 -0.240 0.000 2.378 111 I HA 0.219 4.389 4.170 0.000 0.000 0.291 111 I C 0.454 176.698 176.117 0.211 0.000 0.992 111 I CA -0.494 60.810 61.300 0.006 0.000 1.154 111 I CB 1.694 39.599 38.000 -0.159 0.000 1.315 111 I HN 0.274 nan 8.210 nan 0.000 0.448 112 S N 6.343 122.286 115.700 0.405 0.000 2.677 112 S HA 0.806 5.276 4.470 0.000 0.000 0.304 112 S C -0.980 173.973 174.600 0.588 0.000 1.108 112 S CA -0.860 57.595 58.200 0.425 0.000 0.944 112 S CB 2.471 65.815 63.200 0.240 0.000 1.127 112 S HN 0.426 nan 8.310 nan 0.000 0.511 113 L N 1.192 122.696 121.223 0.469 0.000 2.372 113 L HA 0.675 5.015 4.340 0.000 0.000 0.274 113 L C -1.025 175.964 176.870 0.197 0.000 0.988 113 L CA 0.141 55.146 54.840 0.275 0.000 0.833 113 L CB 1.655 43.810 42.059 0.160 0.000 1.236 113 L HN 0.918 nan 8.230 nan 0.000 0.410 114 T N 4.566 119.259 114.554 0.232 0.000 2.809 114 T HA 0.648 4.998 4.350 0.000 0.000 0.284 114 T C 0.604 175.363 174.700 0.099 0.000 0.992 114 T CA 0.223 62.422 62.100 0.165 0.000 0.957 114 T CB 1.354 70.322 68.868 0.166 0.000 0.942 114 T HN 1.099 nan 8.240 nan 0.000 0.439 115 G N 4.356 113.170 108.800 0.024 0.000 2.665 115 G HA2 -0.370 3.590 3.960 0.000 0.000 0.326 115 G HA3 -0.370 3.590 3.960 0.000 0.000 0.326 115 G C 0.957 175.798 174.900 -0.099 0.000 1.231 115 G CA 0.727 45.814 45.100 -0.022 0.000 0.992 115 G HN 0.635 nan 8.290 nan 0.000 0.549 116 N N 0.051 118.686 118.700 -0.109 0.000 2.280 116 N HA 0.204 4.944 4.740 0.000 0.000 0.192 116 N C -0.286 175.064 175.510 -0.267 0.000 1.109 116 N CA 0.753 53.699 53.050 -0.173 0.000 0.855 116 N CB -0.111 38.314 38.487 -0.102 0.000 0.974 116 N HN 0.733 nan 8.380 nan 0.000 0.482 117 C N 0.805 119.937 119.300 -0.280 0.000 2.364 117 C HA 0.528 4.988 4.460 0.000 0.000 0.324 117 C C -0.429 174.286 174.990 -0.459 0.000 1.234 117 C CA -1.128 57.665 59.018 -0.375 0.000 1.417 117 C CB -1.178 26.329 27.740 -0.389 0.000 2.101 117 C HN 0.172 nan 8.230 nan 0.000 0.466 118 F N 4.474 124.293 119.950 -0.217 0.000 2.484 118 F HA 0.362 4.889 4.527 -0.000 0.000 0.360 118 F C -0.014 175.617 175.800 -0.281 0.000 1.101 118 F CA 0.206 58.165 58.000 -0.069 0.000 1.251 118 F CB 0.562 39.670 39.000 0.180 0.000 1.132 118 F HN 0.534 nan 8.300 nan 0.000 0.570 119 Y N 2.634 123.154 120.300 0.366 0.000 2.326 119 Y HA 0.343 4.893 4.550 0.000 0.000 0.331 119 Y C -0.732 175.417 175.900 0.416 0.000 0.962 119 Y CA -1.141 57.100 58.100 0.235 0.000 1.167 119 Y CB 0.770 39.323 38.460 0.154 0.000 1.148 119 Y HN 0.427 nan 8.280 nan 0.000 0.463 120 Y N 1.984 122.436 120.300 0.254 0.000 2.320 120 Y HA 0.276 4.826 4.550 0.000 0.000 0.334 120 Y C -0.168 175.814 175.900 0.138 0.000 1.055 120 Y CA -1.125 57.066 58.100 0.152 0.000 1.143 120 Y CB 1.475 40.031 38.460 0.161 0.000 1.193 120 Y HN 0.495 nan 8.280 nan 0.000 0.477 121 D N 4.884 125.401 120.400 0.195 0.000 2.462 121 D HA 0.351 4.991 4.640 0.000 0.000 0.249 121 D C -1.018 175.288 176.300 0.011 0.000 1.117 121 D CA -0.201 53.875 54.000 0.127 0.000 0.900 121 D CB 0.245 41.092 40.800 0.078 0.000 1.039 121 D HN 0.397 nan 8.370 nan 0.000 0.516 122 I N 3.182 123.783 120.570 0.051 0.000 2.359 122 I HA 0.339 4.509 4.170 0.000 0.000 0.294 122 I C 0.251 176.359 176.117 -0.015 0.000 0.987 122 I CA -0.804 60.469 61.300 -0.045 0.000 1.225 122 I CB 1.319 39.335 38.000 0.026 0.000 1.366 122 I HN -0.079 nan 8.210 nan 0.000 0.466 123 K N 6.713 127.086 120.400 -0.045 0.000 2.323 123 K HA 0.480 4.800 4.320 0.000 0.000 0.259 123 K C -1.259 175.379 176.600 0.062 0.000 0.947 123 K CA -0.563 55.724 56.287 0.000 0.000 0.819 123 K CB 2.543 35.029 32.500 -0.024 0.000 1.109 123 K HN 0.452 nan 8.250 nan 0.000 0.429 124 F N 0.985 120.883 119.950 -0.087 0.000 2.520 124 F HA 0.439 4.966 4.527 0.000 0.000 0.322 124 F C -0.774 175.022 175.800 -0.006 0.000 1.103 124 F CA -0.299 57.685 58.000 -0.027 0.000 0.926 124 F CB 2.037 41.030 39.000 -0.011 0.000 1.154 124 F HN 0.310 nan 8.300 nan 0.000 0.453 125 T N 4.239 118.433 114.554 -0.600 0.000 2.881 125 T HA 0.599 4.949 4.350 0.000 0.000 0.291 125 T C -0.426 173.851 174.700 -0.705 0.000 0.990 125 T CA -0.739 61.113 62.100 -0.414 0.000 0.976 125 T CB 1.360 70.105 68.868 -0.205 0.000 0.970 125 T HN 0.898 nan 8.240 nan 0.000 0.438 126 G N 2.919 111.480 108.800 -0.397 0.000 2.478 126 G HA2 0.682 4.642 3.960 0.000 0.000 0.317 126 G HA3 0.682 4.642 3.960 0.000 0.000 0.317 126 G C -1.038 173.775 174.900 -0.144 0.000 1.259 126 G CA -0.743 44.272 45.100 -0.142 0.000 0.933 126 G HN 0.692 nan 8.290 nan 0.000 0.478 127 L N 0.160 121.365 121.223 -0.029 0.000 2.376 127 L HA 0.809 5.149 4.340 0.000 0.000 0.258 127 L C 0.203 176.960 176.870 -0.188 0.000 1.013 127 L CA -1.308 53.456 54.840 -0.128 0.000 0.822 127 L CB 1.779 43.764 42.059 -0.123 0.000 1.388 127 L HN 0.488 nan 8.230 nan 0.000 0.413 128 N N -0.466 118.132 118.700 -0.171 0.000 2.741 128 N HA -0.242 4.498 4.740 0.000 0.000 0.250 128 N C -1.083 174.275 175.510 -0.253 0.000 1.115 128 N CA 0.888 53.825 53.050 -0.188 0.000 0.724 128 N CB -1.369 37.003 38.487 -0.192 0.000 1.090 128 N HN 0.631 nan 8.380 nan 0.000 0.558 129 F N 1.131 120.962 119.950 -0.198 0.000 2.438 129 F HA 0.362 4.889 4.527 0.000 0.000 0.356 129 F C -1.247 174.526 175.800 -0.044 0.000 1.099 129 F CA -1.452 56.486 58.000 -0.102 0.000 1.185 129 F CB 0.673 39.616 39.000 -0.094 0.000 1.115 129 F HN -0.010 nan 8.300 nan 0.000 0.526 130 P HA 0.146 nan 4.420 nan 0.000 0.274 130 P C -2.400 174.959 177.300 0.099 0.000 1.231 130 P CA -1.531 61.617 63.100 0.081 0.000 0.790 130 P CB 0.821 32.554 31.700 0.056 0.000 0.951 131 P HA -0.067 nan 4.420 nan 0.000 0.219 131 P C 0.925 178.249 177.300 0.041 0.000 1.150 131 P CA 1.379 64.517 63.100 0.065 0.000 0.814 131 P CB 0.028 31.755 31.700 0.045 0.000 0.787 132 N N -0.723 117.993 118.700 0.027 0.000 2.336 132 N HA 0.058 4.798 4.740 0.000 0.000 0.189 132 N C 1.120 176.620 175.510 -0.016 0.000 1.113 132 N CA 0.294 53.347 53.050 0.005 0.000 0.858 132 N CB -0.029 38.462 38.487 0.006 0.000 0.970 132 N HN 0.104 nan 8.380 nan 0.000 0.471 133 G N 1.753 110.548 108.800 -0.008 0.000 2.606 133 G HA2 0.130 4.090 3.960 0.000 0.000 0.252 133 G HA3 0.130 4.090 3.960 0.000 0.000 0.252 133 G C -1.247 173.558 174.900 -0.159 0.000 1.206 133 G CA -0.776 44.282 45.100 -0.070 0.000 0.861 133 G HN -0.010 nan 8.290 nan 0.000 0.561 134 P HA -0.074 nan 4.420 nan 0.000 0.223 134 P C 1.840 178.954 177.300 -0.310 0.000 1.151 134 P CA 0.434 63.324 63.100 -0.349 0.000 0.787 134 P CB 0.208 31.595 31.700 -0.521 0.000 0.788 135 V N 0.320 120.043 119.914 -0.320 0.000 2.255 135 V HA -0.168 3.952 4.120 0.000 0.000 0.243 135 V C 2.820 178.814 176.094 -0.166 0.000 1.038 135 V CA 1.630 63.786 62.300 -0.240 0.000 1.008 135 V CB -1.163 30.498 31.823 -0.270 0.000 0.645 135 V HN -0.069 nan 8.190 nan 0.000 0.449 136 V N -0.392 119.499 119.914 -0.038 0.000 2.343 136 V HA -0.239 3.881 4.120 0.000 0.000 0.247 136 V C 2.454 178.518 176.094 -0.051 0.000 1.051 136 V CA 1.671 63.981 62.300 0.017 0.000 1.036 136 V CB -0.665 31.236 31.823 0.130 0.000 0.654 136 V HN 0.522 nan 8.190 nan 0.000 0.451 137 Q N -0.159 119.600 119.800 -0.068 0.000 2.488 137 Q HA -0.029 4.311 4.340 0.000 0.000 0.211 137 Q C 0.715 176.654 176.000 -0.100 0.000 0.967 137 Q CA 0.285 56.043 55.803 -0.075 0.000 0.926 137 Q CB -0.192 28.504 28.738 -0.071 0.000 0.992 137 Q HN 0.670 nan 8.270 nan 0.000 0.506 138 K N -0.097 120.223 120.400 -0.135 0.000 3.161 138 K HA -0.193 4.127 4.320 0.000 0.000 0.270 138 K C 0.273 176.799 176.600 -0.123 0.000 1.115 138 K CA 0.461 56.656 56.287 -0.154 0.000 0.789 138 K CB -1.000 31.407 32.500 -0.155 0.000 1.256 138 K HN -0.012 nan 8.250 nan 0.000 0.492 139 K N 0.634 120.951 120.400 -0.137 0.000 2.358 139 K HA 0.018 4.338 4.320 0.000 0.000 0.197 139 K C 0.339 176.847 176.600 -0.152 0.000 1.025 139 K CA 0.495 56.705 56.287 -0.127 0.000 1.104 139 K CB 0.730 33.153 32.500 -0.128 0.000 0.855 139 K HN 0.458 nan 8.250 nan 0.000 0.531 140 T N -1.578 112.876 114.554 -0.167 0.000 2.907 140 T HA 0.121 4.471 4.350 0.000 0.000 0.298 140 T C 1.003 175.492 174.700 -0.351 0.000 1.017 140 T CA -0.236 61.719 62.100 -0.241 0.000 1.118 140 T CB 1.450 70.192 68.868 -0.211 0.000 0.948 140 T HN 0.193 nan 8.240 nan 0.000 0.531 141 T N -1.232 113.030 114.554 -0.488 0.000 3.043 141 T HA 0.612 4.962 4.350 0.000 0.000 0.272 141 T C 0.905 175.272 174.700 -0.554 0.000 0.990 141 T CA 0.013 61.867 62.100 -0.410 0.000 0.897 141 T CB 0.076 68.841 68.868 -0.172 0.000 1.111 141 T HN 1.453 nan 8.240 nan 0.000 0.529 142 G N -0.039 108.261 108.800 -0.833 0.000 2.362 142 G HA2 0.354 4.314 3.960 0.000 0.000 0.288 142 G HA3 0.354 4.314 3.960 0.000 0.000 0.288 142 G C -2.267 172.487 174.900 -0.245 0.000 1.305 142 G CA -1.218 43.675 45.100 -0.346 0.000 0.910 142 G HN 0.232 nan 8.290 nan 0.000 0.518 143 W N 0.675 122.031 121.300 0.092 0.000 2.689 143 W HA 0.657 5.317 4.660 -0.000 0.000 0.340 143 W C 0.348 176.978 176.519 0.185 0.000 1.060 143 W CA -0.631 56.775 57.345 0.102 0.000 1.218 143 W CB 1.569 31.082 29.460 0.088 0.000 1.410 143 W HN 0.410 nan 8.180 nan 0.000 0.528 144 E N 3.093 123.597 120.200 0.507 0.000 2.392 144 E HA 0.121 4.471 4.350 0.000 0.000 0.259 144 E C -1.895 174.986 176.600 0.469 0.000 1.108 144 E CA -1.305 55.352 56.400 0.429 0.000 0.916 144 E CB -0.153 29.780 29.700 0.389 0.000 0.989 144 E HN 0.018 nan 8.360 nan 0.000 0.432 145 P HA -0.018 nan 4.420 nan 0.000 0.271 145 P C -0.449 176.899 177.300 0.080 0.000 1.233 145 P CA -0.043 63.172 63.100 0.191 0.000 0.789 145 P CB 0.600 32.372 31.700 0.119 0.000 0.951 146 S N -1.063 114.586 115.700 -0.085 0.000 2.627 146 S HA 0.661 5.131 4.470 0.000 0.000 0.283 146 S C -0.884 173.611 174.600 -0.175 0.000 1.127 146 S CA -0.584 57.434 58.200 -0.303 0.000 0.863 146 S CB 1.293 64.003 63.200 -0.817 0.000 1.121 146 S HN 0.322 nan 8.310 nan 0.000 0.479 147 T N 1.559 116.019 114.554 -0.156 0.000 2.864 147 T HA 0.427 4.777 4.350 0.000 0.000 0.299 147 T C -1.028 173.646 174.700 -0.044 0.000 1.011 147 T CA -0.434 61.625 62.100 -0.069 0.000 0.975 147 T CB 1.166 70.001 68.868 -0.054 0.000 0.962 147 T HN 0.743 nan 8.240 nan 0.000 0.448 148 E N 2.772 122.939 120.200 -0.055 0.000 2.227 148 E HA 0.318 4.668 4.350 0.000 0.000 0.282 148 E C -0.108 176.421 176.600 -0.117 0.000 1.015 148 E CA -0.907 55.432 56.400 -0.102 0.000 0.823 148 E CB 0.756 30.367 29.700 -0.147 0.000 1.081 148 E HN 0.280 nan 8.360 nan 0.000 0.396 149 R N 5.043 125.424 120.500 -0.199 0.000 2.254 149 R HA 0.323 4.663 4.340 0.000 0.000 0.318 149 R C -1.490 174.471 176.300 -0.565 0.000 1.031 149 R CA -0.426 55.334 56.100 -0.567 0.000 0.905 149 R CB 0.106 30.175 30.300 -0.386 0.000 1.050 149 R HN 0.497 nan 8.270 nan 0.000 0.456 150 L N 5.890 126.610 121.223 -0.838 0.000 2.381 150 L HA 0.552 4.892 4.340 0.000 0.000 0.268 150 L C -0.979 175.539 176.870 -0.586 0.000 0.997 150 L CA -0.948 53.487 54.840 -0.675 0.000 0.818 150 L CB 1.748 43.339 42.059 -0.780 0.000 1.310 150 L HN 0.616 nan 8.230 nan 0.000 0.416 151 Y N 1.001 121.051 120.300 -0.416 0.000 2.571 151 Y HA 0.858 5.408 4.550 0.000 0.000 0.341 151 Y C -3.096 172.725 175.900 -0.131 0.000 1.076 151 Y CA -2.937 55.031 58.100 -0.221 0.000 1.029 151 Y CB 1.274 39.682 38.460 -0.088 0.000 1.308 151 Y HN 0.293 nan 8.280 nan 0.000 0.461 152 P HA 0.500 nan 4.420 nan 0.000 0.282 152 P C -1.326 175.971 177.300 -0.004 0.000 1.249 152 P CA -0.396 62.641 63.100 -0.106 0.000 0.806 152 P CB 2.157 33.821 31.700 -0.060 0.000 0.984 153 R N 1.633 122.082 120.500 -0.086 0.000 2.536 153 R HA 0.261 4.601 4.340 0.000 0.000 0.269 153 R C -0.803 175.478 176.300 -0.030 0.000 1.113 153 R CA -0.263 55.836 56.100 -0.003 0.000 0.948 153 R CB 0.603 30.939 30.300 0.060 0.000 1.237 153 R HN 0.366 nan 8.270 nan 0.000 0.441 154 D N 3.138 123.536 120.400 -0.003 0.000 2.837 154 D HA -0.184 4.456 4.640 0.000 0.000 0.230 154 D C 0.593 176.892 176.300 -0.002 0.000 1.152 154 D CA 2.072 56.073 54.000 0.001 0.000 0.736 154 D CB -1.024 39.780 40.800 0.007 0.000 1.084 154 D HN 1.084 nan 8.370 nan 0.000 0.429 155 G N -1.767 107.021 108.800 -0.020 0.000 2.155 155 G HA2 -0.211 3.749 3.960 0.000 0.000 0.257 155 G HA3 -0.211 3.749 3.960 0.000 0.000 0.257 155 G C 0.462 175.353 174.900 -0.016 0.000 0.983 155 G CA 1.239 46.337 45.100 -0.004 0.000 0.676 155 G HN 1.285 nan 8.290 nan 0.000 0.528 156 V N -3.107 116.749 119.914 -0.097 0.000 3.113 156 V HA 0.938 5.058 4.120 0.000 0.000 0.316 156 V C -0.101 175.786 176.094 -0.345 0.000 1.125 156 V CA -1.682 60.533 62.300 -0.142 0.000 1.026 156 V CB 2.177 34.007 31.823 0.011 0.000 1.080 156 V HN 0.639 nan 8.190 nan 0.000 0.444 157 L N 2.032 123.055 121.223 -0.333 0.000 2.322 157 L HA 0.671 5.011 4.340 0.000 0.000 0.281 157 L C -0.541 176.246 176.870 -0.138 0.000 1.014 157 L CA -0.394 54.247 54.840 -0.331 0.000 0.815 157 L CB 1.166 42.982 42.059 -0.406 0.000 1.247 157 L HN 0.661 nan 8.230 nan 0.000 0.421 158 I N 3.991 124.323 120.570 -0.396 0.000 2.378 158 I HA 0.582 4.752 4.170 0.000 0.000 0.291 158 I C 0.327 176.214 176.117 -0.383 0.000 0.992 158 I CA -0.564 60.474 61.300 -0.437 0.000 1.154 158 I CB 1.800 39.324 38.000 -0.793 0.000 1.315 158 I HN 0.710 nan 8.210 nan 0.000 0.448 159 G N 4.679 113.389 108.800 -0.151 0.000 2.566 159 G HA2 0.574 4.535 3.960 0.000 0.000 0.311 159 G HA3 0.574 4.535 3.960 0.000 0.000 0.311 159 G C -1.410 173.410 174.900 -0.134 0.000 1.322 159 G CA -0.358 44.670 45.100 -0.121 0.000 0.969 159 G HN 0.522 nan 8.290 nan 0.000 0.490 160 D N 1.025 121.337 120.400 -0.146 0.000 2.780 160 D HA 0.476 5.116 4.640 0.000 0.000 0.242 160 D C -0.548 175.642 176.300 -0.183 0.000 1.135 160 D CA -0.049 53.857 54.000 -0.157 0.000 0.859 160 D CB 2.731 43.451 40.800 -0.133 0.000 1.530 160 D HN 0.277 nan 8.370 nan 0.000 0.493 161 I N 1.358 121.801 120.570 -0.212 0.000 2.533 161 I HA 0.154 4.324 4.170 0.000 0.000 0.290 161 I C -0.412 175.574 176.117 -0.217 0.000 1.056 161 I CA -0.815 60.373 61.300 -0.185 0.000 1.057 161 I CB 2.248 40.151 38.000 -0.161 0.000 1.240 161 I HN 0.177 nan 8.210 nan 0.000 0.423 162 H N 5.224 124.286 119.070 -0.014 0.000 2.872 162 H HA 0.329 4.885 4.556 -0.000 0.000 0.273 162 H C -0.549 174.818 175.328 0.065 0.000 1.205 162 H CA 0.052 56.111 56.048 0.018 0.000 1.342 162 H CB 0.102 29.869 29.762 0.008 0.000 1.469 162 H HN 0.439 nan 8.280 nan 0.000 0.487 163 H N 1.638 120.795 119.070 0.144 0.000 2.649 163 H HA 0.750 5.306 4.556 -0.000 0.000 0.337 163 H C -0.810 174.661 175.328 0.238 0.000 1.282 163 H CA -0.870 55.297 56.048 0.198 0.000 1.333 163 H CB 1.855 31.748 29.762 0.218 0.000 1.787 163 H HN 0.664 nan 8.280 nan 0.000 0.632 164 A N 1.742 124.929 122.820 0.612 0.000 2.577 164 A HA 0.467 4.787 4.320 0.000 0.000 0.297 164 A C -1.572 176.136 177.584 0.207 0.000 1.060 164 A CA -0.625 51.609 52.037 0.329 0.000 0.697 164 A CB 0.823 19.991 19.000 0.280 0.000 1.281 164 A HN 0.461 nan 8.150 nan 0.000 0.402 165 L N 1.742 122.940 121.223 -0.043 0.000 2.357 165 L HA 0.583 4.923 4.340 0.000 0.000 0.273 165 L C 1.169 178.022 176.870 -0.027 0.000 1.080 165 L CA -0.402 54.274 54.840 -0.273 0.000 0.803 165 L CB 1.825 43.629 42.059 -0.425 0.000 1.174 165 L HN 0.887 nan 8.230 nan 0.000 0.443 166 T N -0.271 114.212 114.554 -0.117 0.000 2.882 166 T HA 0.600 4.950 4.350 0.000 0.000 0.287 166 T C -0.202 174.381 174.700 -0.194 0.000 1.014 166 T CA -0.705 61.283 62.100 -0.186 0.000 1.049 166 T CB 1.614 70.383 68.868 -0.166 0.000 1.001 166 T HN 0.243 nan 8.240 nan 0.000 0.525 167 V N 1.286 121.089 119.914 -0.185 0.000 2.876 167 V HA 0.334 4.454 4.120 0.000 0.000 0.312 167 V C 0.094 176.114 176.094 -0.124 0.000 1.085 167 V CA -1.089 61.125 62.300 -0.144 0.000 0.945 167 V CB 2.062 33.827 31.823 -0.098 0.000 1.017 167 V HN 1.013 nan 8.190 nan 0.000 0.428 168 E N 2.072 122.208 120.200 -0.106 0.000 2.465 168 E HA 0.309 4.659 4.350 0.000 0.000 0.260 168 E C 1.125 177.686 176.600 -0.064 0.000 0.980 168 E CA 1.101 57.455 56.400 -0.077 0.000 0.927 168 E CB 0.540 30.202 29.700 -0.064 0.000 0.934 168 E HN 1.116 nan 8.360 nan 0.000 0.459 169 G N 2.117 110.886 108.800 -0.053 0.000 2.217 169 G HA2 -0.195 3.765 3.960 0.000 0.000 0.246 169 G HA3 -0.195 3.765 3.960 0.000 0.000 0.246 169 G C 0.536 175.410 174.900 -0.043 0.000 0.990 169 G CA -0.121 44.955 45.100 -0.041 0.000 0.627 169 G HN 1.261 nan 8.290 nan 0.000 0.522 170 G N -1.604 107.156 108.800 -0.067 0.000 2.541 170 G HA2 0.556 4.516 3.960 0.000 0.000 0.686 170 G HA3 0.556 4.516 3.960 0.000 0.000 0.686 170 G C 0.972 175.810 174.900 -0.103 0.000 1.286 170 G CA 0.985 46.035 45.100 -0.083 0.000 0.894 170 G HN 2.643 nan 8.290 nan 0.000 0.575 171 G N -1.014 107.702 108.800 -0.139 0.000 2.760 171 G HA2 0.366 4.326 3.960 0.000 0.000 0.246 171 G HA3 0.366 4.326 3.960 0.000 0.000 0.246 171 G C -0.469 174.260 174.900 -0.284 0.000 1.359 171 G CA 0.779 45.822 45.100 -0.096 0.000 0.861 171 G HN 2.078 nan 8.290 nan 0.000 0.541 172 H N -1.930 117.184 119.070 0.073 0.000 2.865 172 H HA 0.663 5.219 4.556 -0.000 0.000 0.372 172 H C -0.997 174.440 175.328 0.182 0.000 1.173 172 H CA -0.394 55.715 56.048 0.102 0.000 1.147 172 H CB 1.998 31.817 29.762 0.096 0.000 1.805 172 H HN 0.728 nan 8.280 nan 0.000 0.553 173 Y N 1.170 121.567 120.300 0.161 0.000 2.363 173 Y HA 0.623 5.173 4.550 -0.000 0.000 0.325 173 Y C -0.939 175.087 175.900 0.210 0.000 0.984 173 Y CA -0.965 57.224 58.100 0.149 0.000 1.248 173 Y CB 0.527 39.038 38.460 0.084 0.000 1.116 173 Y HN 0.834 nan 8.280 nan 0.000 0.470 174 A N 4.523 127.336 122.820 -0.012 0.000 2.322 174 A HA 0.640 4.960 4.320 0.000 0.000 0.269 174 A C -0.924 176.571 177.584 -0.149 0.000 1.094 174 A CA -0.294 51.736 52.037 -0.013 0.000 0.807 174 A CB 0.618 19.638 19.000 0.032 0.000 1.047 174 A HN 0.878 nan 8.150 nan 0.000 0.487 175 C N 1.303 120.558 119.300 -0.075 0.000 2.985 175 C HA 0.685 5.145 4.460 0.000 0.000 0.314 175 C C -1.593 173.363 174.990 -0.057 0.000 1.215 175 C CA -0.606 58.253 59.018 -0.266 0.000 1.414 175 C CB 1.540 28.947 27.740 -0.556 0.000 1.842 175 C HN 0.954 nan 8.230 nan 0.000 0.477 176 D N 3.654 123.995 120.400 -0.099 0.000 2.344 176 D HA 0.602 5.242 4.640 0.000 0.000 0.239 176 D C -0.785 175.454 176.300 -0.101 0.000 1.064 176 D CA -0.092 53.869 54.000 -0.066 0.000 0.829 176 D CB 0.822 41.607 40.800 -0.026 0.000 1.129 176 D HN 0.576 nan 8.370 nan 0.000 0.506 177 I N 3.273 123.769 120.570 -0.123 0.000 2.406 177 I HA 0.315 4.485 4.170 0.000 0.000 0.290 177 I C 0.110 176.152 176.117 -0.125 0.000 0.999 177 I CA -0.909 60.330 61.300 -0.102 0.000 1.124 177 I CB 1.843 39.787 38.000 -0.093 0.000 1.289 177 I HN 0.152 nan 8.210 nan 0.000 0.441 178 K N 5.046 125.390 120.400 -0.095 0.000 2.292 178 K HA 0.637 4.957 4.320 0.000 0.000 0.257 178 K C -1.269 175.241 176.600 -0.151 0.000 0.940 178 K CA -0.289 55.930 56.287 -0.114 0.000 0.811 178 K CB 1.797 34.251 32.500 -0.076 0.000 1.120 178 K HN 0.606 nan 8.250 nan 0.000 0.428 179 T N 2.441 116.859 114.554 -0.227 0.000 2.848 179 T HA 0.340 4.690 4.350 0.000 0.000 0.285 179 T C -0.973 173.469 174.700 -0.429 0.000 0.995 179 T CA -0.664 61.195 62.100 -0.402 0.000 0.970 179 T CB 1.621 70.065 68.868 -0.707 0.000 0.976 179 T HN 0.286 nan 8.240 nan 0.000 0.441 180 V N 3.811 123.515 119.914 -0.349 0.000 2.384 180 V HA 0.430 4.550 4.120 0.000 0.000 0.287 180 V C -1.241 174.751 176.094 -0.169 0.000 1.020 180 V CA -0.919 61.258 62.300 -0.205 0.000 0.850 180 V CB 0.542 32.315 31.823 -0.083 0.000 0.987 180 V HN 0.815 nan 8.190 nan 0.000 0.436 181 Y N 3.980 124.344 120.300 0.107 0.000 2.331 181 Y HA 0.658 5.208 4.550 0.000 0.000 0.338 181 Y C 0.576 176.655 175.900 0.298 0.000 0.992 181 Y CA -0.815 57.447 58.100 0.271 0.000 1.121 181 Y CB 1.349 39.936 38.460 0.212 0.000 1.184 181 Y HN 0.460 nan 8.280 nan 0.000 0.469 182 R N 2.236 123.002 120.500 0.443 0.000 2.371 182 R HA 0.671 5.011 4.340 0.000 0.000 0.312 182 R C -0.502 175.947 176.300 0.249 0.000 0.980 182 R CA -0.829 55.462 56.100 0.319 0.000 0.867 182 R CB 1.446 31.852 30.300 0.177 0.000 1.163 182 R HN 0.798 nan 8.270 nan 0.000 0.492 183 A N 2.621 125.527 122.820 0.143 0.000 2.498 183 A HA 0.060 4.380 4.320 0.000 0.000 0.239 183 A C 0.711 178.285 177.584 -0.016 0.000 1.068 183 A CA 0.029 52.003 52.037 -0.104 0.000 0.766 183 A CB 0.421 19.188 19.000 -0.389 0.000 1.003 183 A HN 0.816 nan 8.150 nan 0.000 0.497 184 K N 1.493 121.861 120.400 -0.054 0.000 2.116 184 K HA 0.007 4.327 4.320 0.000 0.000 0.203 184 K C 1.042 177.626 176.600 -0.028 0.000 1.052 184 K CA 1.624 57.891 56.287 -0.032 0.000 0.952 184 K CB -0.169 32.302 32.500 -0.048 0.000 0.729 184 K HN 0.722 nan 8.250 nan 0.000 0.446 185 K N 1.483 121.854 120.400 -0.048 0.000 2.156 185 K HA 0.564 4.884 4.320 0.000 0.000 0.271 185 K C -0.422 176.167 176.600 -0.017 0.000 0.995 185 K CA -0.189 56.081 56.287 -0.028 0.000 0.890 185 K CB 0.994 33.475 32.500 -0.032 0.000 1.073 185 K HN 0.234 nan 8.250 nan 0.000 0.454 186 A N 1.153 123.979 122.820 0.010 0.000 2.565 186 A HA 0.507 4.827 4.320 0.000 0.000 0.237 186 A C 0.760 178.368 177.584 0.039 0.000 1.053 186 A CA 0.436 52.495 52.037 0.035 0.000 0.755 186 A CB -0.466 18.553 19.000 0.032 0.000 0.980 186 A HN 1.810 nan 8.150 nan 0.000 0.506 187 A N 2.560 125.432 122.820 0.086 0.000 2.320 187 A HA 0.493 4.813 4.320 0.000 0.000 0.287 187 A C 0.732 178.355 177.584 0.066 0.000 1.181 187 A CA -0.483 51.614 52.037 0.101 0.000 0.831 187 A CB -0.067 19.082 19.000 0.248 0.000 1.102 187 A HN 1.504 nan 8.150 nan 0.000 0.513 188 L N 0.268 121.518 121.223 0.046 0.000 2.599 188 L HA 0.445 4.785 4.340 0.000 0.000 0.230 188 L C 0.772 177.621 176.870 -0.034 0.000 1.141 188 L CA 0.799 55.648 54.840 0.016 0.000 0.877 188 L CB -1.979 40.094 42.059 0.023 0.000 1.009 188 L HN 0.643 nan 8.230 nan 0.000 0.447 189 K N 0.115 120.463 120.400 -0.087 0.000 2.553 189 K HA 0.787 5.107 4.320 0.000 0.000 0.250 189 K C -1.064 175.260 176.600 -0.460 0.000 0.953 189 K CA -0.439 55.610 56.287 -0.397 0.000 0.800 189 K CB 1.676 nan 32.500 nan 0.000 1.243 189 K HN 0.033 nan 8.250 nan 0.000 0.435 190 M N 3.591 122.987 119.600 -0.339 0.000 2.456 190 M HA 0.544 5.024 4.480 0.000 0.000 0.324 190 M C -2.286 173.932 176.300 -0.136 0.000 1.124 190 M CA -2.612 52.586 55.300 -0.171 0.000 0.959 190 M CB 1.421 33.956 32.600 -0.108 0.000 1.692 190 M HN 0.653 nan 8.290 nan 0.000 0.444 191 P HA 0.387 nan 4.420 nan 0.000 0.276 191 P C -0.052 177.286 177.300 0.063 0.000 1.261 191 P CA -0.202 62.916 63.100 0.031 0.000 0.800 191 P CB 0.688 32.389 31.700 0.003 0.000 1.066 192 G N -0.909 107.967 108.800 0.127 0.000 2.641 192 G HA2 0.232 4.192 3.960 0.000 0.000 0.239 192 G HA3 0.232 4.192 3.960 0.000 0.000 0.239 192 G C -1.105 173.980 174.900 0.308 0.000 1.402 192 G CA -0.612 44.612 45.100 0.206 0.000 1.046 192 G HN 0.457 nan 8.290 nan 0.000 0.565 193 Y N 2.211 122.616 120.300 0.175 0.000 2.632 193 Y HA 0.328 4.878 4.550 0.000 0.000 0.329 193 Y C 0.968 176.958 175.900 0.151 0.000 1.174 193 Y CA 0.851 59.018 58.100 0.111 0.000 1.469 193 Y CB -0.070 38.438 38.460 0.079 0.000 1.242 193 Y HN 0.702 nan 8.280 nan 0.000 0.540 194 H N 2.708 121.553 119.070 -0.376 0.000 2.863 194 H HA 0.322 4.878 4.556 -0.000 0.000 0.274 194 H C -2.122 172.800 175.328 -0.677 0.000 1.457 194 H CA -1.089 54.771 56.048 -0.313 0.000 1.151 194 H CB 0.612 30.226 29.762 -0.248 0.000 1.844 194 H HN 0.517 nan 8.280 nan 0.000 0.562 195 Y N -0.604 119.586 120.300 -0.183 0.000 2.545 195 Y HA 0.557 5.106 4.550 -0.000 0.000 0.348 195 Y C -0.350 175.457 175.900 -0.156 0.000 1.002 195 Y CA -0.961 57.006 58.100 -0.222 0.000 1.039 195 Y CB 2.677 41.062 38.460 -0.124 0.000 1.271 195 Y HN 0.436 nan 8.280 nan 0.000 0.467 196 V N 2.484 122.378 119.914 -0.034 0.000 2.487 196 V HA 0.328 4.448 4.120 0.000 0.000 0.298 196 V C -1.092 174.980 176.094 -0.038 0.000 1.028 196 V CA -0.984 61.284 62.300 -0.055 0.000 0.860 196 V CB 1.638 33.401 31.823 -0.101 0.000 0.991 196 V HN 0.661 nan 8.190 nan 0.000 0.427 197 D N 3.038 123.417 120.400 -0.034 0.000 2.232 197 D HA 0.551 5.191 4.640 0.000 0.000 0.242 197 D C -0.079 176.203 176.300 -0.030 0.000 1.093 197 D CA 0.051 54.028 54.000 -0.038 0.000 0.845 197 D CB 1.977 42.757 40.800 -0.033 0.000 1.124 197 D HN 0.516 nan 8.370 nan 0.000 0.467 198 T N 2.059 116.591 114.554 -0.037 0.000 2.893 198 T HA 0.392 4.742 4.350 0.000 0.000 0.291 198 T C -0.201 174.514 174.700 0.026 0.000 1.028 198 T CA -0.869 61.221 62.100 -0.016 0.000 0.995 198 T CB 2.401 71.243 68.868 -0.043 0.000 1.051 198 T HN -0.007 nan 8.240 nan 0.000 0.470 199 K N 2.670 123.104 120.400 0.058 0.000 2.545 199 K HA 0.504 4.824 4.320 0.000 0.000 0.252 199 K C -1.663 175.019 176.600 0.137 0.000 0.948 199 K CA -0.604 55.755 56.287 0.119 0.000 0.827 199 K CB 1.721 34.297 32.500 0.125 0.000 1.128 199 K HN 0.594 nan 8.250 nan 0.000 0.429 200 L N 4.304 125.641 121.223 0.191 0.000 2.333 200 L HA 0.548 4.889 4.340 0.000 0.000 0.280 200 L C -1.160 175.906 176.870 0.327 0.000 1.004 200 L CA -0.761 54.209 54.840 0.216 0.000 0.820 200 L CB 1.697 43.851 42.059 0.159 0.000 1.247 200 L HN 0.249 nan 8.230 nan 0.000 0.416 201 V N 5.363 125.482 119.914 0.343 0.000 2.735 201 V HA 0.423 4.543 4.120 0.000 0.000 0.310 201 V C -0.101 176.258 176.094 0.442 0.000 1.061 201 V CA -0.769 61.775 62.300 0.407 0.000 0.913 201 V CB 2.154 34.244 31.823 0.445 0.000 1.005 201 V HN 0.474 nan 8.190 nan 0.000 0.428 202 I N 3.320 124.156 120.570 0.443 0.000 2.436 202 I HA 0.033 4.203 4.170 0.000 0.000 0.289 202 I C 0.916 177.262 176.117 0.382 0.000 1.083 202 I CA 0.450 61.979 61.300 0.382 0.000 1.372 202 I CB 0.483 38.700 38.000 0.363 0.000 1.408 202 I HN 0.914 nan 8.210 nan 0.000 0.516 203 W N 6.653 127.991 121.300 0.063 0.000 2.539 203 W HA 0.058 4.717 4.660 -0.001 0.000 0.281 203 W C 0.643 177.138 176.519 -0.040 0.000 1.220 203 W CA 0.236 57.591 57.345 0.017 0.000 1.332 203 W CB 0.712 30.181 29.460 0.015 0.000 1.095 203 W HN 0.579 nan 8.180 nan 0.000 0.571 204 N N 0.211 118.930 118.700 0.033 0.000 2.598 204 N HA 0.050 4.790 4.740 0.000 0.000 0.263 204 N C -1.855 173.507 175.510 -0.246 0.000 1.254 204 N CA -0.441 52.525 53.050 -0.140 0.000 0.863 204 N CB 1.316 39.731 38.487 -0.121 0.000 1.586 204 N HN -0.104 nan 8.380 nan 0.000 0.491 205 N N 0.591 119.061 118.700 -0.384 0.000 2.598 205 N HA 0.146 4.887 4.740 0.000 0.000 0.263 205 N C -1.949 173.237 175.510 -0.540 0.000 1.254 205 N CA -0.588 52.089 53.050 -0.622 0.000 0.863 205 N CB 1.965 39.728 38.487 -1.206 0.000 1.586 205 N HN 0.526 nan 8.380 nan 0.000 0.491 206 D N -0.433 119.666 120.400 -0.502 0.000 2.411 206 D HA 0.174 4.814 4.640 0.000 0.000 0.251 206 D C 1.338 177.393 176.300 -0.408 0.000 1.201 206 D CA -0.103 53.679 54.000 -0.362 0.000 0.996 206 D CB 0.870 41.525 40.800 -0.243 0.000 1.101 206 D HN 0.735 nan 8.370 nan 0.000 0.504 207 K N 0.235 120.490 120.400 -0.242 0.000 2.113 207 K HA -0.139 4.181 4.320 0.000 0.000 0.208 207 K C 1.936 178.489 176.600 -0.078 0.000 1.047 207 K CA 2.103 58.296 56.287 -0.157 0.000 0.928 207 K CB -1.104 31.340 32.500 -0.094 0.000 0.716 207 K HN 0.536 nan 8.250 nan 0.000 0.446 208 E N -1.733 118.421 120.200 -0.078 0.000 2.476 208 E HA 0.354 4.704 4.350 0.000 0.000 0.196 208 E C -0.309 176.345 176.600 0.090 0.000 1.029 208 E CA -0.314 56.094 56.400 0.013 0.000 0.896 208 E CB -0.807 28.878 29.700 -0.024 0.000 1.012 208 E HN 0.583 nan 8.360 nan 0.000 0.475 209 F N -0.185 119.638 119.950 -0.211 0.000 3.074 209 F HA -0.298 4.229 4.527 0.000 0.000 0.287 209 F C 1.414 177.033 175.800 -0.302 0.000 0.932 209 F CA 0.447 58.247 58.000 -0.333 0.000 0.995 209 F CB -1.385 37.435 39.000 -0.300 0.000 0.966 209 F HN 0.263 nan 8.300 nan 0.000 0.721 210 M N -0.648 118.874 119.600 -0.128 0.000 2.476 210 M HA 0.066 4.546 4.480 0.000 0.000 0.262 210 M C 0.909 177.125 176.300 -0.140 0.000 1.111 210 M CA 1.287 56.540 55.300 -0.078 0.000 1.127 210 M CB -0.018 32.550 32.600 -0.054 0.000 1.376 210 M HN 0.258 nan 8.290 nan 0.000 0.465 211 K N 0.894 121.140 120.400 -0.256 0.000 2.541 211 K HA 0.542 4.862 4.320 0.000 0.000 0.250 211 K C -1.815 174.539 176.600 -0.409 0.000 0.950 211 K CA -0.256 55.872 56.287 -0.266 0.000 0.805 211 K CB 2.424 34.816 32.500 -0.180 0.000 1.166 211 K HN -0.174 nan 8.250 nan 0.000 0.430 212 V N 3.020 122.673 119.914 -0.436 0.000 2.760 212 V HA 0.361 4.481 4.120 0.000 0.000 0.309 212 V C -0.900 175.060 176.094 -0.225 0.000 1.077 212 V CA -0.869 61.140 62.300 -0.484 0.000 0.910 212 V CB 1.802 33.048 31.823 -0.962 0.000 1.008 212 V HN 0.829 nan 8.190 nan 0.000 0.424 213 E N 3.734 123.866 120.200 -0.113 0.000 2.171 213 E HA 0.628 4.978 4.350 0.000 0.000 0.271 213 E C -1.016 175.660 176.600 0.128 0.000 0.916 213 E CA -0.506 55.904 56.400 0.016 0.000 0.774 213 E CB 1.638 31.377 29.700 0.063 0.000 1.128 213 E HN 0.899 nan 8.360 nan 0.000 0.403 214 E N 3.097 123.385 120.200 0.147 0.000 2.340 214 E HA 0.359 4.709 4.350 0.000 0.000 0.273 214 E C -1.276 175.416 176.600 0.154 0.000 0.891 214 E CA -0.975 55.560 56.400 0.225 0.000 0.757 214 E CB 1.877 31.762 29.700 0.307 0.000 1.231 214 E HN 0.475 nan 8.360 nan 0.000 0.439 215 H N 0.505 119.592 119.070 0.029 0.000 2.569 215 H HA 0.423 4.979 4.556 0.000 0.000 0.357 215 H C -1.355 173.964 175.328 -0.014 0.000 1.153 215 H CA -0.637 55.356 56.048 -0.092 0.000 1.193 215 H CB 1.905 31.474 29.762 -0.321 0.000 1.602 215 H HN 0.605 nan 8.280 nan 0.000 0.523 216 E N 5.275 125.076 120.200 -0.664 0.000 2.275 216 E HA 0.317 4.667 4.350 0.000 0.000 0.270 216 E C -1.570 174.729 176.600 -0.502 0.000 0.882 216 E CA -0.947 55.235 56.400 -0.364 0.000 0.758 216 E CB 1.877 31.479 29.700 -0.164 0.000 1.195 216 E HN 0.646 nan 8.360 nan 0.000 0.419 217 I N 3.101 123.562 120.570 -0.181 0.000 2.474 217 I HA 0.746 4.916 4.170 0.000 0.000 0.294 217 I C -1.525 174.589 176.117 -0.005 0.000 1.005 217 I CA -0.408 60.860 61.300 -0.054 0.000 1.113 217 I CB 1.401 39.447 38.000 0.077 0.000 1.289 217 I HN 0.620 nan 8.210 nan 0.000 0.436 218 A N 6.718 129.550 122.820 0.020 0.000 2.488 218 A HA 0.780 5.100 4.320 0.000 0.000 0.298 218 A C -1.822 175.793 177.584 0.052 0.000 1.044 218 A CA -0.479 51.574 52.037 0.026 0.000 0.693 218 A CB 1.766 20.780 19.000 0.023 0.000 1.272 218 A HN 0.468 nan 8.150 nan 0.000 0.402 219 V N 1.228 121.155 119.914 0.021 0.000 2.638 219 V HA 0.752 4.872 4.120 0.000 0.000 0.306 219 V C 0.469 176.518 176.094 -0.075 0.000 1.052 219 V CA -0.346 61.969 62.300 0.025 0.000 0.885 219 V CB 1.690 33.546 31.823 0.054 0.000 0.999 219 V HN 1.456 nan 8.190 nan 0.000 0.424 220 A N 5.182 127.867 122.820 -0.225 0.000 2.316 220 A HA 0.988 5.308 4.320 0.000 0.000 0.284 220 A C 0.019 177.466 177.584 -0.228 0.000 1.115 220 A CA -0.440 51.402 52.037 -0.326 0.000 0.812 220 A CB 0.747 19.210 19.000 -0.895 0.000 1.064 220 A HN 1.079 nan 8.150 nan 0.000 0.489 221 R N 1.049 121.464 120.500 -0.142 0.000 2.712 221 R HA 0.447 4.787 4.340 0.000 0.000 0.272 221 R C -1.257 174.988 176.300 -0.092 0.000 1.032 221 R CA -0.953 55.062 56.100 -0.143 0.000 0.874 221 R CB 0.574 30.848 30.300 -0.043 0.000 1.256 221 R HN 0.693 nan 8.270 nan 0.000 0.468 222 H N 0.418 119.488 119.070 -0.000 0.000 2.603 222 H HA 0.084 4.640 4.556 0.000 0.000 0.370 222 H C -0.240 175.204 175.328 0.194 0.000 1.225 222 H CA 0.004 56.078 56.048 0.042 0.000 1.410 222 H CB 0.598 30.151 29.762 -0.348 0.000 1.495 222 H HN 0.618 nan 8.280 nan 0.000 0.602 223 H N 1.809 121.120 119.070 0.402 0.000 3.038 223 H HA -0.044 4.512 4.556 0.000 0.000 0.338 223 H C -1.403 173.991 175.328 0.110 0.000 1.041 223 H CA -0.877 55.250 56.048 0.132 0.000 1.394 223 H CB 0.609 30.515 29.762 0.240 0.000 1.357 223 H HN 0.341 nan 8.280 nan 0.000 0.600 224 P HA -0.190 nan 4.420 nan 0.000 0.217 224 P C 0.102 177.655 177.300 0.423 0.000 1.148 224 P CA 1.296 64.368 63.100 -0.045 0.000 0.828 224 P CB 0.178 31.686 31.700 -0.320 0.000 0.783 225 F N -3.482 116.764 119.950 0.493 0.000 2.645 225 F HA 0.232 4.759 4.527 -0.000 0.000 0.300 225 F C 1.108 177.061 175.800 0.256 0.000 1.115 225 F CA -1.894 56.304 58.000 0.329 0.000 1.355 225 F CB -1.871 37.284 39.000 0.260 0.000 1.026 225 F HN -0.078 nan 8.300 nan 0.000 0.536 226 Y N 0.000 120.511 120.300 0.351 0.000 2.660 226 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 226 Y CA 0.000 58.209 58.100 0.182 0.000 1.940 226 Y CB 0.000 38.554 38.460 0.157 0.000 1.050 226 Y HN 0.000 nan 8.280 nan 0.000 0.758