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 3kl7_1_A DATA FIRST_RESID -3 DATA SEQUENCE YFQGXXXXXX XXXXXXXXXX XXXXXXXXXD SFKTKSGKEL TITFIKHGSL DATA SEQUENCE XLTYDNHSIQ VDPVSEYADY TTFPKADIIL ITHEHGDHLD PKAIQAVEKS DATA SEQUENCE DTEIIANENS QKKLGKGKVL KNGDTDTSIS YXKIEAVPAY NTTPGRDKYH DATA SEQUENCE PRHRDNGYIL TFDGLRVYIA GDTEDIPEXK DLKDIDIAFL PVNQPYTXTV DATA SEQUENCE SQAAKAARXF SPKILYPYHY GDTKIGELKD ALKDSGIDVR IRELQ 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 -3 Y HA 0.000 nan 4.550 nan 0.000 0.201 -3 Y C 0.000 175.766 175.900 -0.224 0.000 1.272 -3 Y CA 0.000 57.974 58.100 -0.210 0.000 1.940 -3 Y CB 0.000 38.394 38.460 -0.110 0.000 1.050 -2 F N 2.072 122.069 119.950 0.079 0.000 2.384 -2 F HA 0.569 5.096 4.527 0.001 0.000 0.338 -2 F C 0.751 176.611 175.800 0.100 0.000 1.103 -2 F CA -0.755 57.306 58.000 0.102 0.000 1.157 -2 F CB 1.616 40.684 39.000 0.115 0.000 1.167 -2 F HN 0.656 nan 8.300 nan 0.000 0.529 -1 Q N 0.900 120.913 119.800 0.355 0.000 2.417 -1 Q HA 0.582 4.922 4.340 0.001 0.000 0.241 -1 Q C 0.322 176.467 176.000 0.241 0.000 1.008 -1 Q CA -0.119 55.876 55.803 0.320 0.000 0.901 -1 Q CB 1.034 30.027 28.738 0.424 0.000 1.259 -1 Q HN 0.882 nan 8.270 nan 0.000 0.489 27 S N 0.711 116.238 115.700 -0.288 0.000 2.501 27 S HA 0.832 5.303 4.470 0.001 0.000 0.301 27 S C -0.846 173.429 174.600 -0.541 0.000 1.096 27 S CA -0.626 57.441 58.200 -0.223 0.000 1.063 27 S CB 0.908 64.043 63.200 -0.109 0.000 1.042 27 S HN 0.249 nan 8.310 nan 0.000 0.494 28 F N 1.146 121.128 119.950 0.053 0.000 2.576 28 F HA 0.519 5.047 4.527 0.001 0.000 0.313 28 F C 0.293 176.132 175.800 0.064 0.000 1.078 28 F CA -1.045 56.995 58.000 0.067 0.000 0.921 28 F CB 1.379 40.428 39.000 0.082 0.000 1.232 28 F HN 0.134 nan 8.300 nan 0.000 0.459 29 K N 1.346 121.881 120.400 0.226 0.000 2.159 29 K HA 0.474 4.795 4.320 0.001 0.000 0.266 29 K C 0.013 176.724 176.600 0.187 0.000 0.975 29 K CA -0.378 56.009 56.287 0.167 0.000 0.865 29 K CB 1.892 34.455 32.500 0.105 0.000 1.087 29 K HN 0.851 nan 8.250 nan 0.000 0.446 30 T N -1.737 112.930 114.554 0.189 0.000 2.849 30 T HA 0.223 4.574 4.350 0.001 0.000 0.276 30 T C 1.220 176.004 174.700 0.139 0.000 0.971 30 T CA -0.542 61.667 62.100 0.182 0.000 0.949 30 T CB 0.743 69.757 68.868 0.244 0.000 1.093 30 T HN 0.544 nan 8.240 nan 0.000 0.545 31 K N 0.371 120.845 120.400 0.123 0.000 2.209 31 K HA -0.057 4.264 4.320 0.001 0.000 0.204 31 K C 2.114 178.767 176.600 0.087 0.000 1.048 31 K CA 1.508 57.851 56.287 0.094 0.000 0.940 31 K CB -0.362 32.185 32.500 0.079 0.000 0.729 31 K HN 0.566 nan 8.250 nan 0.000 0.451 32 S N -0.564 115.198 115.700 0.103 0.000 2.575 32 S HA 0.260 4.731 4.470 0.001 0.000 0.215 32 S C 1.358 176.004 174.600 0.076 0.000 0.966 32 S CA 0.019 58.270 58.200 0.086 0.000 0.911 32 S CB 0.305 63.563 63.200 0.095 0.000 0.780 32 S HN 0.613 nan 8.310 nan 0.000 0.514 33 G N 0.794 109.646 108.800 0.087 0.000 2.179 33 G HA2 -0.194 3.766 3.960 0.001 0.000 0.220 33 G HA3 -0.194 3.766 3.960 0.001 0.000 0.220 33 G C -0.086 174.855 174.900 0.068 0.000 0.990 33 G CA -0.228 44.913 45.100 0.068 0.000 0.646 33 G HN 0.536 nan 8.290 nan 0.000 0.517 34 K N 0.486 120.948 120.400 0.102 0.000 2.202 34 K HA 0.457 4.778 4.320 0.001 0.000 0.264 34 K C -0.008 176.668 176.600 0.127 0.000 1.010 34 K CA -0.297 56.035 56.287 0.074 0.000 0.940 34 K CB 1.120 33.663 32.500 0.071 0.000 0.983 34 K HN 0.286 nan 8.250 nan 0.000 0.475 35 E N 2.336 122.564 120.200 0.046 0.000 2.151 35 E HA 0.197 4.547 4.350 0.001 0.000 0.275 35 E C -1.578 175.109 176.600 0.146 0.000 0.936 35 E CA -0.802 55.648 56.400 0.084 0.000 0.777 35 E CB 1.040 30.748 29.700 0.013 0.000 1.108 35 E HN 0.226 nan 8.360 nan 0.000 0.401 36 L N 3.970 125.308 121.223 0.192 0.000 2.305 36 L HA 0.438 4.779 4.340 0.001 0.000 0.284 36 L C -1.051 175.893 176.870 0.124 0.000 1.013 36 L CA -0.030 54.870 54.840 0.100 0.000 0.819 36 L CB 1.859 43.862 42.059 -0.094 0.000 1.227 36 L HN 0.375 nan 8.230 nan 0.000 0.417 37 T N 6.608 121.178 114.554 0.026 0.000 2.779 37 T HA 0.565 4.916 4.350 0.001 0.000 0.280 37 T C -0.062 174.595 174.700 -0.071 0.000 0.987 37 T CA -0.119 61.986 62.100 0.008 0.000 0.966 37 T CB 0.683 69.523 68.868 -0.047 0.000 0.933 37 T HN 0.429 nan 8.240 nan 0.000 0.442 38 I N 3.171 123.692 120.570 -0.082 0.000 2.321 38 I HA 0.270 4.440 4.170 0.001 0.000 0.291 38 I C 0.406 176.100 176.117 -0.705 0.000 0.998 38 I CA -0.548 60.578 61.300 -0.290 0.000 1.227 38 I CB 1.268 39.186 38.000 -0.136 0.000 1.368 38 I HN 0.467 nan 8.210 nan 0.000 0.466 39 T N 6.619 120.826 114.554 -0.578 0.000 2.767 39 T HA 0.441 4.792 4.350 0.001 0.000 0.284 39 T C -0.368 174.008 174.700 -0.540 0.000 0.973 39 T CA -0.262 61.498 62.100 -0.567 0.000 0.996 39 T CB 0.281 68.957 68.868 -0.320 0.000 0.927 39 T HN 0.104 nan 8.240 nan 0.000 0.456 40 F N 3.622 123.558 119.950 -0.023 0.000 2.375 40 F HA 0.425 4.953 4.527 0.001 0.000 0.362 40 F C 1.144 176.898 175.800 -0.077 0.000 1.129 40 F CA -1.186 56.802 58.000 -0.020 0.000 1.154 40 F CB -0.292 38.756 39.000 0.081 0.000 1.205 40 F HN 0.507 nan 8.300 nan 0.000 0.513 41 I N 0.980 121.477 120.570 -0.122 0.000 2.405 41 I HA 0.048 4.219 4.170 0.001 0.000 0.236 41 I C 0.478 176.540 176.117 -0.091 0.000 1.071 41 I CA 0.672 61.695 61.300 -0.462 0.000 1.398 41 I CB 0.129 37.839 38.000 -0.483 0.000 1.162 41 I HN 0.391 nan 8.210 nan 0.000 0.432 42 K N -1.913 118.438 120.400 -0.082 0.000 2.703 42 K HA 0.275 4.596 4.320 0.001 0.000 0.285 42 K C -0.236 176.185 176.600 -0.298 0.000 1.014 42 K CA -0.453 55.708 56.287 -0.210 0.000 0.858 42 K CB 0.422 32.670 32.500 -0.419 0.000 1.467 42 K HN 0.265 nan 8.250 nan 0.000 0.383 43 H N 0.439 119.208 119.070 -0.502 0.000 1.452 43 H HA -0.259 4.297 4.556 0.001 0.000 0.090 43 H C 0.748 175.862 175.328 -0.357 0.000 0.740 43 H CA 3.164 58.899 56.048 -0.522 0.000 1.901 43 H CB -1.223 28.079 29.762 -0.768 0.000 2.257 43 H HN 0.755 nan 8.280 nan 0.000 0.961 44 G N -0.280 108.285 108.800 -0.392 0.000 3.337 44 G HA2 0.358 4.319 3.960 0.001 0.000 0.246 44 G HA3 0.358 4.319 3.960 0.001 0.000 0.246 44 G C -0.591 174.302 174.900 -0.012 0.000 1.131 44 G CA 0.596 45.425 45.100 -0.452 0.000 0.773 44 G HN 0.436 nan 8.290 nan 0.000 0.544 45 S N 0.442 116.152 115.700 0.018 0.000 2.438 45 S HA 0.700 5.170 4.470 0.001 0.000 0.293 45 S C -0.254 174.357 174.600 0.017 0.000 1.141 45 S CA -0.305 57.941 58.200 0.077 0.000 1.080 45 S CB 1.275 64.592 63.200 0.195 0.000 0.978 45 S HN 0.208 nan 8.310 nan 0.000 0.479 49 T N 2.220 116.723 114.554 -0.085 0.000 2.786 49 T HA 0.652 5.003 4.350 0.001 0.000 0.283 49 T C -1.566 173.129 174.700 -0.008 0.000 0.992 49 T CA -0.447 61.628 62.100 -0.040 0.000 0.954 49 T CB 1.057 69.886 68.868 -0.064 0.000 0.934 49 T HN 0.389 nan 8.240 nan 0.000 0.440 50 Y N 2.444 122.674 120.300 -0.118 0.000 2.396 50 Y HA 0.409 4.960 4.550 0.001 0.000 0.332 50 Y C -0.104 175.759 175.900 -0.061 0.000 1.034 50 Y CA -1.056 56.973 58.100 -0.118 0.000 1.057 50 Y CB 1.337 39.683 38.460 -0.190 0.000 1.220 50 Y HN 0.724 nan 8.280 nan 0.000 0.440 51 D N 4.511 124.500 120.400 -0.684 0.000 2.708 51 D HA -0.263 4.378 4.640 0.001 0.000 0.236 51 D C -0.119 175.865 176.300 -0.525 0.000 1.146 51 D CA 1.825 55.453 54.000 -0.621 0.000 0.662 51 D CB -0.947 39.403 40.800 -0.751 0.000 1.059 51 D HN 0.786 nan 8.370 nan 0.000 0.428 52 N N -0.512 117.951 118.700 -0.395 0.000 2.753 52 N HA -0.233 4.508 4.740 0.001 0.000 0.251 52 N C -0.814 174.393 175.510 -0.505 0.000 1.097 52 N CA 1.353 54.170 53.050 -0.389 0.000 0.786 52 N CB -1.157 37.106 38.487 -0.373 0.000 1.137 52 N HN 0.640 nan 8.380 nan 0.000 0.566 53 H N -0.458 118.483 119.070 -0.215 0.000 2.492 53 H HA 0.491 5.047 4.556 0.001 0.000 0.345 53 H C -0.100 175.197 175.328 -0.052 0.000 1.136 53 H CA -0.322 55.617 56.048 -0.182 0.000 1.202 53 H CB 1.968 31.454 29.762 -0.460 0.000 1.524 53 H HN 0.005 nan 8.280 nan 0.000 0.506 54 S N 2.792 118.564 115.700 0.120 0.000 2.449 54 S HA 0.533 5.004 4.470 0.001 0.000 0.310 54 S C -0.498 174.164 174.600 0.104 0.000 1.096 54 S CA -0.665 57.579 58.200 0.073 0.000 1.095 54 S CB -0.023 63.199 63.200 0.036 0.000 1.007 54 S HN 0.442 nan 8.310 nan 0.000 0.474 55 I N 4.690 125.306 120.570 0.078 0.000 2.418 55 I HA 0.381 4.552 4.170 0.001 0.000 0.287 55 I C -0.372 175.748 176.117 0.005 0.000 1.008 55 I CA -0.496 60.852 61.300 0.079 0.000 1.104 55 I CB 1.887 39.975 38.000 0.145 0.000 1.264 55 I HN 0.452 nan 8.210 nan 0.000 0.438 56 Q N 5.432 125.234 119.800 0.003 0.000 2.271 56 Q HA 0.564 4.905 4.340 0.001 0.000 0.258 56 Q C -0.873 175.120 176.000 -0.012 0.000 0.936 56 Q CA -0.705 55.090 55.803 -0.014 0.000 0.909 56 Q CB 2.936 31.688 28.738 0.023 0.000 1.253 56 Q HN 0.374 nan 8.270 nan 0.000 0.440 57 V N 2.716 122.624 119.914 -0.011 0.000 2.417 57 V HA 0.127 4.248 4.120 0.001 0.000 0.291 57 V C -0.284 175.842 176.094 0.053 0.000 1.024 57 V CA -0.735 61.576 62.300 0.018 0.000 0.861 57 V CB 1.480 33.310 31.823 0.011 0.000 0.985 57 V HN 0.775 nan 8.190 nan 0.000 0.436 58 D N 3.519 123.963 120.400 0.074 0.000 2.704 58 D HA -0.122 4.519 4.640 0.001 0.000 0.232 58 D C -2.135 174.185 176.300 0.033 0.000 1.183 58 D CA 0.516 54.570 54.000 0.090 0.000 0.647 58 D CB -0.726 40.193 40.800 0.197 0.000 1.013 58 D HN 0.472 nan 8.370 nan 0.000 0.415 59 P HA 0.139 nan 4.420 nan 0.000 0.271 59 P C -0.252 176.854 177.300 -0.322 0.000 1.220 59 P CA -0.190 62.760 63.100 -0.249 0.000 0.768 59 P CB 1.334 32.704 31.700 -0.549 0.000 0.848 60 V N 3.398 123.212 119.914 -0.168 0.000 2.524 60 V HA 0.077 4.197 4.120 0.001 0.000 0.297 60 V C 1.625 177.681 176.094 -0.063 0.000 1.035 60 V CA -0.191 62.010 62.300 -0.164 0.000 0.867 60 V CB 1.502 33.205 31.823 -0.199 0.000 1.004 60 V HN 0.639 nan 8.190 nan 0.000 0.426 61 S N 1.933 117.574 115.700 -0.099 0.000 2.442 61 S HA -0.168 4.302 4.470 0.001 0.000 0.236 61 S C 1.434 176.027 174.600 -0.012 0.000 1.007 61 S CA 1.477 59.713 58.200 0.060 0.000 0.965 61 S CB -0.118 63.085 63.200 0.006 0.000 0.773 61 S HN 0.816 nan 8.310 nan 0.000 0.504 62 E N 0.032 120.093 120.200 -0.233 0.000 2.265 62 E HA -0.140 4.211 4.350 0.001 0.000 0.196 62 E C 0.748 177.270 176.600 -0.130 0.000 0.996 62 E CA 0.989 57.225 56.400 -0.274 0.000 0.832 62 E CB -0.047 29.360 29.700 -0.488 0.000 0.756 62 E HN 0.792 nan 8.360 nan 0.000 0.491 63 Y N -0.959 119.412 120.300 0.118 0.000 2.478 63 Y HA 0.431 4.982 4.550 0.001 0.000 0.261 63 Y C 0.569 176.589 175.900 0.199 0.000 1.127 63 Y CA 0.225 58.406 58.100 0.136 0.000 1.288 63 Y CB 0.652 39.179 38.460 0.111 0.000 1.084 63 Y HN -0.015 nan 8.280 nan 0.000 0.530 64 A N -0.624 122.372 122.820 0.293 0.000 2.608 64 A HA 0.427 4.748 4.320 0.001 0.000 0.292 64 A C -1.785 175.833 177.584 0.057 0.000 1.066 64 A CA -0.808 51.321 52.037 0.153 0.000 0.676 64 A CB 0.720 19.672 19.000 -0.079 0.000 1.277 64 A HN -0.070 nan 8.150 nan 0.000 0.413 65 D N 0.815 121.171 120.400 -0.072 0.000 2.453 65 D HA 0.290 4.931 4.640 0.001 0.000 0.223 65 D C -0.028 176.130 176.300 -0.236 0.000 1.183 65 D CA 0.191 54.140 54.000 -0.084 0.000 0.933 65 D CB -0.140 40.600 40.800 -0.100 0.000 1.038 65 D HN 0.411 nan 8.370 nan 0.000 0.513 66 Y N 1.153 121.414 120.300 -0.065 0.000 2.632 66 Y HA -0.109 4.441 4.550 0.001 0.000 0.301 66 Y C 2.538 178.435 175.900 -0.006 0.000 1.172 66 Y CA 1.106 59.221 58.100 0.026 0.000 1.328 66 Y CB -0.047 38.514 38.460 0.169 0.000 1.016 66 Y HN 0.425 nan 8.280 nan 0.000 0.529 67 T N -4.517 110.062 114.554 0.043 0.000 3.035 67 T HA -0.133 4.218 4.350 0.001 0.000 0.268 67 T C 1.808 176.484 174.700 -0.040 0.000 1.109 67 T CA 1.310 63.423 62.100 0.022 0.000 1.119 67 T CB -0.610 68.262 68.868 0.008 0.000 0.900 67 T HN 0.406 nan 8.240 nan 0.000 0.503 68 T N -1.309 113.137 114.554 -0.180 0.000 3.081 68 T HA 0.298 4.649 4.350 0.001 0.000 0.255 68 T C 0.223 174.821 174.700 -0.169 0.000 1.113 68 T CA -0.566 61.411 62.100 -0.205 0.000 1.082 68 T CB -0.583 68.113 68.868 -0.286 0.000 0.939 68 T HN 0.221 nan 8.240 nan 0.000 0.506 69 F N 3.236 123.196 119.950 0.016 0.000 2.380 69 F HA 0.524 5.052 4.527 0.001 0.000 0.325 69 F C -1.731 174.087 175.800 0.031 0.000 1.136 69 F CA -2.913 55.095 58.000 0.014 0.000 1.171 69 F CB 0.031 39.035 39.000 0.007 0.000 1.230 69 F HN -0.049 nan 8.300 nan 0.000 0.554 70 P HA 0.029 nan 4.420 nan 0.000 0.270 70 P C -0.819 176.567 177.300 0.143 0.000 1.223 70 P CA -0.400 62.783 63.100 0.138 0.000 0.785 70 P CB 0.513 32.265 31.700 0.087 0.000 0.923 71 K N 0.721 121.184 120.400 0.104 0.000 2.368 71 K HA 0.336 4.657 4.320 0.001 0.000 0.282 71 K C 0.340 176.995 176.600 0.092 0.000 1.035 71 K CA -0.214 56.133 56.287 0.101 0.000 0.973 71 K CB 0.206 32.751 32.500 0.076 0.000 0.957 71 K HN 0.558 nan 8.250 nan 0.000 0.474 72 A N 3.297 126.174 122.820 0.095 0.000 2.524 72 A HA -0.010 4.311 4.320 0.001 0.000 0.250 72 A C 0.755 178.392 177.584 0.089 0.000 1.078 72 A CA 0.002 52.090 52.037 0.084 0.000 0.761 72 A CB 0.026 19.067 19.000 0.069 0.000 1.012 72 A HN 0.688 nan 8.150 nan 0.000 0.500 73 D N 1.283 121.753 120.400 0.117 0.000 2.194 73 D HA 0.085 4.725 4.640 0.001 0.000 0.204 73 D C 0.228 176.598 176.300 0.116 0.000 0.964 73 D CA 1.430 55.518 54.000 0.146 0.000 0.846 73 D CB 0.200 41.145 40.800 0.242 0.000 0.962 73 D HN 0.586 nan 8.370 nan 0.000 0.490 74 I N 0.838 121.469 120.570 0.101 0.000 2.656 74 I HA 0.304 4.475 4.170 0.001 0.000 0.292 74 I C -0.918 175.212 176.117 0.022 0.000 1.144 74 I CA -0.620 60.710 61.300 0.050 0.000 1.038 74 I CB 2.962 40.993 38.000 0.052 0.000 1.244 74 I HN -0.316 nan 8.210 nan 0.000 0.420 75 I N 6.101 126.663 120.570 -0.012 0.000 2.418 75 I HA 0.350 4.521 4.170 0.001 0.000 0.287 75 I C -0.983 175.097 176.117 -0.063 0.000 1.008 75 I CA -0.739 60.545 61.300 -0.026 0.000 1.104 75 I CB 1.828 39.815 38.000 -0.022 0.000 1.264 75 I HN 0.207 nan 8.210 nan 0.000 0.438 76 L N 7.060 128.237 121.223 -0.077 0.000 2.272 76 L HA 0.509 4.849 4.340 0.001 0.000 0.289 76 L C -0.341 176.520 176.870 -0.015 0.000 1.032 76 L CA -0.523 54.230 54.840 -0.145 0.000 0.810 76 L CB 1.512 43.435 42.059 -0.227 0.000 1.205 76 L HN 0.392 nan 8.230 nan 0.000 0.422 77 I N 3.424 124.017 120.570 0.039 0.000 2.362 77 I HA 0.219 4.389 4.170 0.001 0.000 0.289 77 I C 1.444 177.743 176.117 0.304 0.000 0.994 77 I CA -0.297 61.084 61.300 0.136 0.000 1.158 77 I CB 1.422 39.468 38.000 0.076 0.000 1.315 77 I HN 0.601 nan 8.210 nan 0.000 0.451 78 T N 2.456 117.199 114.554 0.315 0.000 2.851 78 T HA 0.019 4.369 4.350 0.001 0.000 0.262 78 T C 0.627 175.447 174.700 0.200 0.000 1.043 78 T CA 1.101 63.361 62.100 0.267 0.000 1.140 78 T CB -0.030 68.966 68.868 0.212 0.000 0.872 78 T HN 0.744 nan 8.240 nan 0.000 0.446 79 H N -0.524 118.509 119.070 -0.061 0.000 2.902 79 H HA 0.335 4.891 4.556 0.001 0.000 0.297 79 H C 0.271 175.561 175.328 -0.064 0.000 1.406 79 H CA -0.172 55.812 56.048 -0.106 0.000 1.134 79 H CB 0.665 30.301 29.762 -0.210 0.000 1.833 79 H HN 0.277 nan 8.280 nan 0.000 0.527 80 E N 0.308 120.430 120.200 -0.131 0.000 2.442 80 E HA 0.006 4.357 4.350 0.001 0.000 0.195 80 E C -0.495 176.086 176.600 -0.031 0.000 1.030 80 E CA -0.246 56.109 56.400 -0.075 0.000 0.869 80 E CB -0.147 29.547 29.700 -0.009 0.000 0.857 80 E HN 0.549 nan 8.360 nan 0.000 0.505 81 H N 0.103 119.110 119.070 -0.104 0.000 2.948 81 H HA 0.061 4.618 4.556 0.001 0.000 0.351 81 H C 1.491 176.823 175.328 0.006 0.000 1.079 81 H CA -0.120 55.923 56.048 -0.008 0.000 1.407 81 H CB 1.143 30.961 29.762 0.093 0.000 1.373 81 H HN 0.255 nan 8.280 nan 0.000 0.605 82 G N 1.654 110.538 108.800 0.141 0.000 2.470 82 G HA2 -0.248 3.713 3.960 0.001 0.000 0.220 82 G HA3 -0.248 3.713 3.960 0.001 0.000 0.220 82 G C 0.943 175.848 174.900 0.009 0.000 1.121 82 G CA 0.841 45.965 45.100 0.040 0.000 0.766 82 G HN 0.831 nan 8.290 nan 0.000 0.553 83 D N -1.241 119.202 120.400 0.072 0.000 2.325 83 D HA 0.030 4.670 4.640 0.001 0.000 0.234 83 D C 0.913 177.160 176.300 -0.089 0.000 1.122 83 D CA 0.243 54.259 54.000 0.027 0.000 0.850 83 D CB -0.262 40.582 40.800 0.074 0.000 0.921 83 D HN 0.454 nan 8.370 nan 0.000 0.513 84 H N -0.887 118.206 119.070 0.038 0.000 2.636 84 H HA 0.147 4.704 4.556 0.001 0.000 0.202 84 H C -0.118 175.176 175.328 -0.058 0.000 0.870 84 H CA -0.344 55.693 56.048 -0.018 0.000 0.943 84 H CB 1.019 30.652 29.762 -0.215 0.000 1.259 84 H HN 0.034 nan 8.280 nan 0.000 0.440 85 L N 3.249 124.500 121.223 0.048 0.000 2.276 85 L HA 0.378 4.719 4.340 0.001 0.000 0.286 85 L C -1.085 175.768 176.870 -0.030 0.000 1.024 85 L CA -0.234 54.605 54.840 -0.002 0.000 0.826 85 L CB 1.054 43.109 42.059 -0.007 0.000 1.211 85 L HN 0.062 nan 8.230 nan 0.000 0.422 86 D N 6.132 126.494 120.400 -0.063 0.000 2.479 86 D HA 0.422 5.062 4.640 0.001 0.000 0.246 86 D C -2.278 173.968 176.300 -0.089 0.000 1.336 86 D CA -1.746 52.203 54.000 -0.085 0.000 0.967 86 D CB 2.410 43.133 40.800 -0.129 0.000 1.275 86 D HN 0.222 nan 8.370 nan 0.000 0.577 87 P HA -0.156 nan 4.420 nan 0.000 0.217 87 P C 1.334 178.602 177.300 -0.054 0.000 1.150 87 P CA 0.848 63.919 63.100 -0.049 0.000 0.832 87 P CB 0.374 32.055 31.700 -0.031 0.000 0.787 88 K N -0.081 120.285 120.400 -0.056 0.000 2.026 88 K HA -0.109 4.212 4.320 0.001 0.000 0.208 88 K C 2.156 178.722 176.600 -0.057 0.000 1.048 88 K CA 1.460 57.720 56.287 -0.044 0.000 0.929 88 K CB -1.443 31.034 32.500 -0.039 0.000 0.713 88 K HN 0.126 nan 8.250 nan 0.000 0.439 89 A N 0.541 123.290 122.820 -0.117 0.000 1.933 89 A HA 0.015 4.336 4.320 0.001 0.000 0.218 89 A C 2.318 179.778 177.584 -0.206 0.000 1.175 89 A CA 1.824 53.724 52.037 -0.228 0.000 0.628 89 A CB -0.535 18.180 19.000 -0.475 0.000 0.814 89 A HN 0.544 nan 8.150 nan 0.000 0.444 90 I N -0.613 119.866 120.570 -0.152 0.000 2.226 90 I HA -0.323 3.848 4.170 0.001 0.000 0.245 90 I C 2.808 178.904 176.117 -0.035 0.000 1.100 90 I CA 1.571 62.816 61.300 -0.092 0.000 1.374 90 I CB -0.425 37.535 38.000 -0.067 0.000 1.057 90 I HN 0.450 nan 8.210 nan 0.000 0.413 91 Q N 0.424 120.209 119.800 -0.025 0.000 2.124 91 Q HA -0.190 4.151 4.340 0.001 0.000 0.202 91 Q C 2.392 178.405 176.000 0.022 0.000 0.977 91 Q CA 1.718 57.521 55.803 -0.001 0.000 0.850 91 Q CB -0.261 28.476 28.738 -0.003 0.000 0.901 91 Q HN 0.581 nan 8.270 nan 0.000 0.429 92 A N -0.071 122.768 122.820 0.031 0.000 2.067 92 A HA -0.060 4.261 4.320 0.001 0.000 0.219 92 A C 1.932 179.583 177.584 0.113 0.000 1.158 92 A CA 1.121 53.202 52.037 0.073 0.000 0.661 92 A CB 0.028 19.091 19.000 0.105 0.000 0.801 92 A HN 0.275 nan 8.150 nan 0.000 0.452 93 V N 0.156 120.138 119.914 0.115 0.000 3.556 93 V HA 0.104 4.224 4.120 0.001 0.000 0.287 93 V C 0.639 176.794 176.094 0.101 0.000 1.422 93 V CA 0.486 62.882 62.300 0.160 0.000 1.038 93 V CB -0.158 31.819 31.823 0.257 0.000 0.850 93 V HN 0.742 nan 8.190 nan 0.000 0.437 94 E N 2.032 122.268 120.200 0.061 0.000 2.349 94 E HA 0.357 4.708 4.350 0.001 0.000 0.262 94 E C -0.472 176.156 176.600 0.047 0.000 1.088 94 E CA -0.726 55.702 56.400 0.046 0.000 0.899 94 E CB 1.002 30.717 29.700 0.025 0.000 1.044 94 E HN 0.562 nan 8.360 nan 0.000 0.420 95 K N 0.030 120.457 120.400 0.044 0.000 2.349 95 K HA 0.310 4.630 4.320 0.001 0.000 0.243 95 K C 0.660 177.279 176.600 0.032 0.000 1.058 95 K CA -0.356 55.955 56.287 0.039 0.000 0.871 95 K CB 1.324 33.851 32.500 0.045 0.000 1.337 95 K HN 0.539 nan 8.250 nan 0.000 0.469 96 S N -0.364 115.354 115.700 0.029 0.000 2.402 96 S HA -0.166 4.304 4.470 0.001 0.000 0.229 96 S C 0.911 175.526 174.600 0.025 0.000 1.021 96 S CA 1.474 59.688 58.200 0.024 0.000 0.974 96 S CB -0.647 62.565 63.200 0.021 0.000 0.800 96 S HN 0.781 nan 8.310 nan 0.000 0.484 97 D N 0.648 121.068 120.400 0.033 0.000 2.388 97 D HA 0.128 4.768 4.640 0.001 0.000 0.221 97 D C -0.265 176.060 176.300 0.041 0.000 1.133 97 D CA -0.188 53.834 54.000 0.036 0.000 0.831 97 D CB -0.789 40.036 40.800 0.043 0.000 0.962 97 D HN 0.137 nan 8.370 nan 0.000 0.502 98 T N 1.237 115.814 114.554 0.039 0.000 2.902 98 T HA 0.067 4.418 4.350 0.001 0.000 0.301 98 T C 0.139 174.851 174.700 0.021 0.000 1.012 98 T CA 0.159 62.282 62.100 0.038 0.000 1.151 98 T CB 0.945 69.834 68.868 0.034 0.000 0.946 98 T HN 0.104 nan 8.240 nan 0.000 0.542 99 E N 2.658 122.867 120.200 0.015 0.000 2.134 99 E HA 0.329 4.679 4.350 0.001 0.000 0.278 99 E C -0.331 176.256 176.600 -0.021 0.000 0.959 99 E CA -0.409 55.986 56.400 -0.009 0.000 0.783 99 E CB 1.235 30.920 29.700 -0.025 0.000 1.095 99 E HN 0.533 nan 8.360 nan 0.000 0.399 100 I N 4.354 124.910 120.570 -0.024 0.000 2.342 100 I HA 0.217 4.388 4.170 0.001 0.000 0.291 100 I C -0.449 175.640 176.117 -0.047 0.000 1.010 100 I CA -0.615 60.666 61.300 -0.032 0.000 1.308 100 I CB 0.625 38.613 38.000 -0.019 0.000 1.400 100 I HN 0.327 nan 8.210 nan 0.000 0.488 101 I N 6.362 126.885 120.570 -0.079 0.000 2.389 101 I HA 0.674 4.844 4.170 0.001 0.000 0.288 101 I C 0.094 176.169 176.117 -0.070 0.000 0.999 101 I CA 0.056 61.296 61.300 -0.099 0.000 1.129 101 I CB 1.638 39.523 38.000 -0.192 0.000 1.288 101 I HN 0.653 nan 8.210 nan 0.000 0.444 102 A N 4.993 127.824 122.820 0.019 0.000 2.593 102 A HA 0.725 5.045 4.320 0.001 0.000 0.290 102 A C -0.837 176.830 177.584 0.139 0.000 1.126 102 A CA -0.859 51.237 52.037 0.099 0.000 0.695 102 A CB 1.278 20.310 19.000 0.055 0.000 1.290 102 A HN 0.660 nan 8.150 nan 0.000 0.414 103 N N 0.179 118.970 118.700 0.152 0.000 2.399 103 N HA 0.010 4.751 4.740 0.001 0.000 0.250 103 N C 0.562 176.109 175.510 0.062 0.000 1.272 103 N CA 0.464 53.574 53.050 0.101 0.000 0.928 103 N CB 0.736 39.270 38.487 0.078 0.000 1.158 103 N HN 0.892 nan 8.380 nan 0.000 0.463 104 E N 0.489 120.716 120.200 0.045 0.000 2.058 104 E HA -0.256 4.094 4.350 0.001 0.000 0.194 104 E C 0.777 177.393 176.600 0.027 0.000 0.997 104 E CA 1.346 57.764 56.400 0.030 0.000 0.801 104 E CB -0.063 29.650 29.700 0.021 0.000 0.746 104 E HN 0.577 nan 8.360 nan 0.000 0.450 105 N N 0.115 118.832 118.700 0.029 0.000 2.166 105 N HA -0.099 4.642 4.740 0.001 0.000 0.186 105 N C 1.848 177.372 175.510 0.024 0.000 1.019 105 N CA 1.382 54.447 53.050 0.025 0.000 0.856 105 N CB -0.310 38.192 38.487 0.026 0.000 0.993 105 N HN 0.061 nan 8.380 nan 0.000 0.426 106 S N 0.370 116.087 115.700 0.029 0.000 2.371 106 S HA -0.090 4.381 4.470 0.001 0.000 0.224 106 S C 1.782 176.393 174.600 0.019 0.000 1.029 106 S CA 0.595 58.809 58.200 0.023 0.000 0.978 106 S CB -0.151 63.068 63.200 0.031 0.000 0.833 106 S HN 0.337 nan 8.310 nan 0.000 0.466 107 Q N 1.577 121.390 119.800 0.023 0.000 2.061 107 Q HA -0.165 4.176 4.340 0.001 0.000 0.204 107 Q C 1.891 177.897 176.000 0.011 0.000 0.984 107 Q CA 1.549 57.361 55.803 0.015 0.000 0.846 107 Q CB -0.202 28.546 28.738 0.017 0.000 0.902 107 Q HN 0.487 nan 8.270 nan 0.000 0.421 108 K N 0.196 120.603 120.400 0.012 0.000 2.032 108 K HA -0.154 4.166 4.320 0.001 0.000 0.209 108 K C 2.248 178.853 176.600 0.009 0.000 1.048 108 K CA 1.576 57.869 56.287 0.010 0.000 0.927 108 K CB -0.064 32.443 32.500 0.011 0.000 0.712 108 K HN 0.138 nan 8.250 nan 0.000 0.441 109 K N 0.628 121.034 120.400 0.010 0.000 2.147 109 K HA -0.084 4.236 4.320 0.001 0.000 0.205 109 K C 2.066 178.668 176.600 0.004 0.000 1.049 109 K CA 0.926 57.218 56.287 0.009 0.000 0.936 109 K CB -0.010 32.497 32.500 0.011 0.000 0.722 109 K HN 0.112 nan 8.250 nan 0.000 0.446 110 L N -0.728 120.497 121.223 0.003 0.000 2.162 110 L HA 0.003 4.344 4.340 0.001 0.000 0.205 110 L C 1.386 178.256 176.870 -0.000 0.000 1.086 110 L CA 0.924 55.764 54.840 -0.001 0.000 0.778 110 L CB -0.146 41.912 42.059 -0.002 0.000 0.928 110 L HN 0.497 nan 8.230 nan 0.000 0.446 111 G N 0.789 109.590 108.800 0.002 0.000 2.141 111 G HA2 -0.266 3.695 3.960 0.001 0.000 0.242 111 G HA3 -0.266 3.695 3.960 0.001 0.000 0.242 111 G C 0.136 175.036 174.900 0.000 0.000 0.982 111 G CA 0.601 45.701 45.100 0.001 0.000 0.662 111 G HN 0.483 nan 8.290 nan 0.000 0.527 112 K N -1.614 118.786 120.400 -0.000 0.000 2.615 112 K HA 0.722 5.043 4.320 0.001 0.000 0.291 112 K C 0.170 176.768 176.600 -0.002 0.000 1.017 112 K CA -0.247 56.039 56.287 -0.001 0.000 0.882 112 K CB 1.593 34.092 32.500 -0.002 0.000 1.522 112 K HN 1.895 nan 8.250 nan 0.000 0.412 113 G N 0.705 109.502 108.800 -0.005 0.000 2.555 113 G HA2 -0.078 3.882 3.960 0.001 0.000 0.686 113 G HA3 -0.078 3.882 3.960 0.001 0.000 0.686 113 G C -1.678 173.217 174.900 -0.008 0.000 1.275 113 G CA -0.473 44.622 45.100 -0.008 0.000 0.871 113 G HN 0.760 nan 8.290 nan 0.000 0.603 114 K N -0.335 120.056 120.400 -0.014 0.000 2.156 114 K HA 0.642 4.963 4.320 0.001 0.000 0.271 114 K C -0.056 176.544 176.600 -0.000 0.000 0.995 114 K CA -0.763 55.516 56.287 -0.013 0.000 0.890 114 K CB 1.430 33.914 32.500 -0.028 0.000 1.073 114 K HN 0.481 nan 8.250 nan 0.000 0.454 115 V N 6.125 126.044 119.914 0.007 0.000 2.407 115 V HA 0.302 4.423 4.120 0.001 0.000 0.278 115 V C -0.058 176.055 176.094 0.032 0.000 1.037 115 V CA -0.674 61.641 62.300 0.024 0.000 0.900 115 V CB 1.021 32.854 31.823 0.017 0.000 0.983 115 V HN 0.662 nan 8.190 nan 0.000 0.459 116 L N 4.884 126.146 121.223 0.066 0.000 2.329 116 L HA 0.565 4.905 4.340 0.001 0.000 0.279 116 L C 0.076 176.988 176.870 0.071 0.000 1.014 116 L CA -0.706 54.181 54.840 0.078 0.000 0.814 116 L CB 2.049 44.196 42.059 0.147 0.000 1.257 116 L HN 0.478 nan 8.230 nan 0.000 0.424 117 K N 0.778 121.202 120.400 0.040 0.000 2.168 117 K HA 0.343 4.663 4.320 0.001 0.000 0.239 117 K C -0.264 176.348 176.600 0.019 0.000 0.999 117 K CA -0.891 55.410 56.287 0.024 0.000 0.900 117 K CB 1.468 33.970 32.500 0.004 0.000 1.111 117 K HN 0.628 nan 8.250 nan 0.000 0.452 118 N N 0.435 119.144 118.700 0.016 0.000 2.357 118 N HA 0.150 4.890 4.740 0.001 0.000 0.257 118 N C 0.999 176.513 175.510 0.007 0.000 1.250 118 N CA 1.048 54.107 53.050 0.014 0.000 0.862 118 N CB 0.328 38.847 38.487 0.053 0.000 1.066 118 N HN 0.920 nan 8.380 nan 0.000 0.468 119 G N 1.568 110.367 108.800 -0.002 0.000 2.199 119 G HA2 -0.241 3.720 3.960 0.001 0.000 0.254 119 G HA3 -0.241 3.720 3.960 0.001 0.000 0.254 119 G C -0.305 174.590 174.900 -0.008 0.000 0.982 119 G CA -0.273 44.821 45.100 -0.010 0.000 0.632 119 G HN 0.582 nan 8.290 nan 0.000 0.529 120 D N 1.386 121.787 120.400 0.003 0.000 2.389 120 D HA 0.528 5.169 4.640 0.001 0.000 0.247 120 D C 0.501 176.804 176.300 0.004 0.000 1.128 120 D CA 0.766 54.769 54.000 0.004 0.000 0.884 120 D CB 1.096 41.906 40.800 0.018 0.000 1.194 120 D HN 0.119 nan 8.370 nan 0.000 0.441 121 T N 1.717 116.265 114.554 -0.011 0.000 2.823 121 T HA 0.324 4.674 4.350 0.001 0.000 0.279 121 T C -0.618 174.063 174.700 -0.032 0.000 0.998 121 T CA -0.752 61.335 62.100 -0.022 0.000 0.994 121 T CB 1.520 70.369 68.868 -0.032 0.000 0.960 121 T HN 0.165 nan 8.240 nan 0.000 0.448 122 D N 1.680 122.051 120.400 -0.048 0.000 2.549 122 D HA 0.305 4.946 4.640 0.001 0.000 0.251 122 D C 0.532 176.774 176.300 -0.098 0.000 1.153 122 D CA -0.536 53.423 54.000 -0.069 0.000 0.861 122 D CB 1.431 42.185 40.800 -0.077 0.000 1.207 122 D HN 0.577 nan 8.370 nan 0.000 0.543 123 T N -0.567 113.933 114.554 -0.090 0.000 3.174 123 T HA 0.079 4.430 4.350 0.001 0.000 0.269 123 T C 1.331 175.966 174.700 -0.109 0.000 1.017 123 T CA 0.114 62.153 62.100 -0.101 0.000 0.899 123 T CB -0.127 68.698 68.868 -0.072 0.000 1.077 123 T HN 0.185 nan 8.240 nan 0.000 0.552 124 S N 1.109 116.740 115.700 -0.115 0.000 2.470 124 S HA 0.208 4.679 4.470 0.001 0.000 0.225 124 S C 0.778 175.287 174.600 -0.151 0.000 1.006 124 S CA -0.335 57.801 58.200 -0.107 0.000 0.934 124 S CB -0.457 62.692 63.200 -0.085 0.000 0.778 124 S HN 0.430 nan 8.310 nan 0.000 0.517 125 I N 4.041 124.470 120.570 -0.235 0.000 2.337 125 I HA 0.213 4.384 4.170 0.001 0.000 0.291 125 I C 1.601 177.489 176.117 -0.382 0.000 1.046 125 I CA -0.434 60.630 61.300 -0.395 0.000 1.324 125 I CB 0.288 37.921 38.000 -0.611 0.000 1.409 125 I HN 0.364 nan 8.210 nan 0.000 0.494 126 S N 6.123 121.668 115.700 -0.258 0.000 2.447 126 S HA -0.112 4.358 4.470 0.001 0.000 0.233 126 S C 0.612 175.205 174.600 -0.013 0.000 1.006 126 S CA 0.426 58.575 58.200 -0.085 0.000 0.957 126 S CB -0.491 62.727 63.200 0.030 0.000 0.773 126 S HN 0.586 nan 8.310 nan 0.000 0.507 130 I N 2.840 123.303 120.570 -0.179 0.000 2.433 130 I HA 0.373 4.544 4.170 0.001 0.000 0.292 130 I C -0.701 175.394 176.117 -0.036 0.000 1.001 130 I CA -0.759 60.471 61.300 -0.118 0.000 1.119 130 I CB 2.090 40.007 38.000 -0.138 0.000 1.289 130 I HN 0.530 nan 8.210 nan 0.000 0.438 131 E N 4.556 124.771 120.200 0.025 0.000 2.210 131 E HA 0.658 5.009 4.350 0.001 0.000 0.266 131 E C -0.940 175.736 176.600 0.127 0.000 0.883 131 E CA -0.870 55.555 56.400 0.042 0.000 0.761 131 E CB 2.410 32.105 29.700 -0.009 0.000 1.156 131 E HN 0.683 nan 8.360 nan 0.000 0.412 132 A N 2.598 125.484 122.820 0.110 0.000 2.289 132 A HA 0.585 4.906 4.320 0.001 0.000 0.298 132 A C 0.007 177.572 177.584 -0.032 0.000 1.208 132 A CA -0.546 51.525 52.037 0.056 0.000 0.845 132 A CB 0.299 19.352 19.000 0.088 0.000 1.125 132 A HN 0.423 nan 8.150 nan 0.000 0.517 133 V N -0.031 119.832 119.914 -0.086 0.000 3.074 133 V HA 0.787 4.908 4.120 0.001 0.000 0.314 133 V C -3.023 173.036 176.094 -0.058 0.000 1.117 133 V CA -2.886 59.373 62.300 -0.070 0.000 1.014 133 V CB 1.557 33.316 31.823 -0.107 0.000 1.057 133 V HN 0.621 nan 8.190 nan 0.000 0.438 134 P HA 0.550 nan 4.420 nan 0.000 0.272 134 P C -0.817 176.507 177.300 0.040 0.000 1.223 134 P CA 0.033 63.175 63.100 0.070 0.000 0.784 134 P CB 0.913 32.733 31.700 0.201 0.000 0.923 135 A N 2.520 125.377 122.820 0.061 0.000 2.547 135 A HA 0.652 4.973 4.320 0.001 0.000 0.279 135 A C -1.576 176.011 177.584 0.006 0.000 1.088 135 A CA -0.409 51.584 52.037 -0.074 0.000 0.796 135 A CB 0.146 19.034 19.000 -0.188 0.000 1.308 135 A HN 0.583 nan 8.150 nan 0.000 0.415 136 Y N -0.720 119.511 120.300 -0.115 0.000 2.689 136 Y HA 0.710 5.260 4.550 0.001 0.000 0.333 136 Y C -0.770 175.134 175.900 0.007 0.000 1.208 136 Y CA -1.586 56.486 58.100 -0.047 0.000 1.055 136 Y CB 0.467 38.886 38.460 -0.069 0.000 1.304 136 Y HN 0.418 nan 8.280 nan 0.000 0.455 137 N N 0.015 118.851 118.700 0.226 0.000 2.518 137 N HA 0.409 5.150 4.740 0.001 0.000 0.283 137 N C 0.460 176.072 175.510 0.170 0.000 1.119 137 N CA 0.199 53.345 53.050 0.160 0.000 0.983 137 N CB 1.587 40.227 38.487 0.254 0.000 1.139 137 N HN 0.835 nan 8.380 nan 0.000 0.465 138 T N -3.076 111.522 114.554 0.074 0.000 2.990 138 T HA 0.079 4.429 4.350 0.001 0.000 0.249 138 T C 0.599 175.346 174.700 0.077 0.000 1.039 138 T CA -0.008 62.145 62.100 0.089 0.000 1.036 138 T CB -0.101 68.781 68.868 0.023 0.000 0.994 138 T HN 0.295 nan 8.240 nan 0.000 0.489 139 T N 4.925 119.522 114.554 0.072 0.000 2.853 139 T HA 0.301 4.651 4.350 0.001 0.000 0.298 139 T C -2.560 172.172 174.700 0.054 0.000 0.978 139 T CA -0.698 61.438 62.100 0.060 0.000 1.152 139 T CB 0.589 69.498 68.868 0.067 0.000 0.914 139 T HN 0.186 nan 8.240 nan 0.000 0.539 140 P HA 0.148 nan 4.420 nan 0.000 0.261 140 P C 1.115 178.421 177.300 0.010 0.000 1.173 140 P CA 0.931 64.045 63.100 0.023 0.000 0.760 140 P CB 0.155 31.865 31.700 0.016 0.000 0.783 141 G N 3.345 112.141 108.800 -0.007 0.000 2.253 141 G HA2 -0.330 3.631 3.960 0.001 0.000 0.251 141 G HA3 -0.330 3.631 3.960 0.001 0.000 0.251 141 G C 1.035 175.880 174.900 -0.092 0.000 0.998 141 G CA -0.122 44.952 45.100 -0.044 0.000 0.621 141 G HN 0.545 nan 8.290 nan 0.000 0.524 142 R N 0.879 121.362 120.500 -0.028 0.000 2.334 142 R HA 0.144 4.485 4.340 0.001 0.000 0.220 142 R C 1.787 178.110 176.300 0.037 0.000 0.917 142 R CA 0.616 56.710 56.100 -0.011 0.000 1.073 142 R CB 0.018 30.432 30.300 0.190 0.000 1.056 142 R HN 0.639 nan 8.270 nan 0.000 0.506 143 D N 1.389 121.795 120.400 0.011 0.000 2.312 143 D HA -0.195 4.446 4.640 0.001 0.000 0.211 143 D C 1.380 177.672 176.300 -0.013 0.000 0.964 143 D CA 0.698 54.721 54.000 0.039 0.000 0.877 143 D CB 0.051 40.866 40.800 0.024 0.000 0.924 143 D HN 0.296 nan 8.370 nan 0.000 0.515 144 K N 0.092 120.419 120.400 -0.122 0.000 2.147 144 K HA -0.214 4.106 4.320 0.001 0.000 0.205 144 K C 1.535 178.073 176.600 -0.102 0.000 1.049 144 K CA 0.843 57.034 56.287 -0.159 0.000 0.936 144 K CB -0.471 31.858 32.500 -0.284 0.000 0.722 144 K HN 0.082 nan 8.250 nan 0.000 0.446 145 Y N 1.194 121.497 120.300 0.004 0.000 2.134 145 Y HA 0.000 4.551 4.550 0.001 0.000 0.283 145 Y C 0.591 176.281 175.900 -0.350 0.000 1.108 145 Y CA 0.808 58.828 58.100 -0.134 0.000 1.096 145 Y CB -0.468 37.957 38.460 -0.057 0.000 1.005 145 Y HN 0.188 nan 8.280 nan 0.000 0.487 146 H N -0.019 119.240 119.070 0.315 0.000 2.854 146 H HA 0.307 4.864 4.556 0.001 0.000 0.275 146 H C -2.726 172.667 175.328 0.109 0.000 1.198 146 H CA -2.348 53.783 56.048 0.137 0.000 1.489 146 H CB 0.786 30.566 29.762 0.031 0.000 1.519 146 H HN -0.003 nan 8.280 nan 0.000 0.503 147 P HA 0.104 nan 4.420 nan 0.000 0.278 147 P C 0.183 177.473 177.300 -0.016 0.000 1.238 147 P CA -0.664 62.470 63.100 0.057 0.000 0.794 147 P CB 1.320 33.034 31.700 0.023 0.000 0.955 148 R N 2.083 122.463 120.500 -0.200 0.000 2.619 148 R HA -0.126 4.215 4.340 0.001 0.000 0.268 148 R C 0.733 176.783 176.300 -0.416 0.000 0.990 148 R CA 0.849 56.583 56.100 -0.609 0.000 1.092 148 R CB -0.271 29.408 30.300 -1.036 0.000 0.935 148 R HN 0.685 nan 8.270 nan 0.000 0.415 149 H N 0.182 119.147 119.070 -0.176 0.000 4.737 149 H HA -0.275 4.281 4.556 0.001 0.000 0.093 149 H C 1.547 176.844 175.328 -0.051 0.000 0.595 149 H CA 1.851 57.839 56.048 -0.100 0.000 1.158 149 H CB -0.932 28.771 29.762 -0.099 0.000 0.523 149 H HN 0.733 nan 8.280 nan 0.000 0.687 150 R N 1.766 122.301 120.500 0.059 0.000 2.096 150 R HA -0.079 4.262 4.340 0.001 0.000 0.235 150 R C -0.271 176.042 176.300 0.023 0.000 1.127 150 R CA 1.884 58.009 56.100 0.041 0.000 0.968 150 R CB 0.284 30.603 30.300 0.032 0.000 0.861 150 R HN 0.265 nan 8.270 nan 0.000 0.440 151 D N -0.488 119.910 120.400 -0.003 0.000 2.374 151 D HA 0.293 4.934 4.640 0.001 0.000 0.239 151 D C -0.974 175.271 176.300 -0.092 0.000 0.991 151 D CA -0.557 53.415 54.000 -0.047 0.000 0.960 151 D CB 1.179 41.890 40.800 -0.148 0.000 1.284 151 D HN -0.026 nan 8.370 nan 0.000 0.512 152 N N -0.699 117.900 118.700 -0.168 0.000 2.269 152 N HA 0.580 5.321 4.740 0.001 0.000 0.304 152 N C -0.101 175.131 175.510 -0.463 0.000 1.072 152 N CA -0.520 52.324 53.050 -0.344 0.000 0.802 152 N CB 2.118 40.270 38.487 -0.559 0.000 1.348 152 N HN 0.413 nan 8.380 nan 0.000 0.484 153 G N 0.186 108.755 108.800 -0.386 0.000 2.488 153 G HA2 0.591 4.552 3.960 0.001 0.000 0.318 153 G HA3 0.591 4.552 3.960 0.001 0.000 0.318 153 G C -1.396 173.185 174.900 -0.532 0.000 1.188 153 G CA -0.085 44.824 45.100 -0.319 0.000 0.944 153 G HN 0.372 nan 8.290 nan 0.000 0.495 154 Y N -1.065 119.313 120.300 0.130 0.000 2.477 154 Y HA 0.509 5.059 4.550 0.001 0.000 0.347 154 Y C 0.120 176.116 175.900 0.161 0.000 0.981 154 Y CA -0.896 57.261 58.100 0.096 0.000 1.033 154 Y CB 2.218 40.701 38.460 0.038 0.000 1.245 154 Y HN 0.292 nan 8.280 nan 0.000 0.455 155 I N 4.668 125.384 120.570 0.244 0.000 2.339 155 I HA 0.390 4.561 4.170 0.001 0.000 0.290 155 I C -0.960 175.183 176.117 0.044 0.000 0.994 155 I CA -0.560 60.831 61.300 0.151 0.000 1.191 155 I CB 1.048 39.069 38.000 0.034 0.000 1.343 155 I HN 0.343 nan 8.210 nan 0.000 0.458 156 L N 6.154 127.378 121.223 0.001 0.000 2.313 156 L HA 0.511 4.852 4.340 0.001 0.000 0.283 156 L C -0.307 176.352 176.870 -0.351 0.000 1.013 156 L CA -0.396 54.306 54.840 -0.231 0.000 0.816 156 L CB 1.700 43.644 42.059 -0.192 0.000 1.236 156 L HN 0.529 nan 8.230 nan 0.000 0.419 157 T N 3.028 117.281 114.554 -0.500 0.000 2.770 157 T HA 0.565 4.916 4.350 0.001 0.000 0.283 157 T C -0.635 173.706 174.700 -0.599 0.000 0.988 157 T CA -0.245 61.632 62.100 -0.371 0.000 0.957 157 T CB 0.466 69.222 68.868 -0.187 0.000 0.930 157 T HN 0.119 nan 8.240 nan 0.000 0.443 158 F N 2.139 121.973 119.950 -0.194 0.000 2.382 158 F HA 0.342 4.870 4.527 0.001 0.000 0.361 158 F C 0.834 176.528 175.800 -0.177 0.000 1.109 158 F CA -1.200 56.571 58.000 -0.380 0.000 1.031 158 F CB 0.964 39.451 39.000 -0.855 0.000 1.234 158 F HN 0.541 nan 8.300 nan 0.000 0.445 159 D N 2.829 123.283 120.400 0.091 0.000 2.686 159 D HA -0.195 4.446 4.640 0.001 0.000 0.235 159 D C 1.248 177.613 176.300 0.108 0.000 1.160 159 D CA 1.713 55.800 54.000 0.146 0.000 0.645 159 D CB -0.848 40.112 40.800 0.266 0.000 1.039 159 D HN 1.060 nan 8.370 nan 0.000 0.423 160 G N -1.311 107.528 108.800 0.064 0.000 2.241 160 G HA2 -0.309 3.651 3.960 0.001 0.000 0.244 160 G HA3 -0.309 3.651 3.960 0.001 0.000 0.244 160 G C 0.229 175.168 174.900 0.065 0.000 0.998 160 G CA 0.178 45.312 45.100 0.056 0.000 0.621 160 G HN 0.819 nan 8.290 nan 0.000 0.519 161 L N 2.105 123.386 121.223 0.096 0.000 2.278 161 L HA 0.698 5.039 4.340 0.001 0.000 0.287 161 L C 0.584 177.524 176.870 0.118 0.000 1.072 161 L CA -0.448 54.459 54.840 0.111 0.000 0.819 161 L CB 0.462 42.603 42.059 0.137 0.000 1.176 161 L HN 0.241 nan 8.230 nan 0.000 0.435 162 R N 4.134 124.684 120.500 0.083 0.000 2.255 162 R HA 0.595 4.936 4.340 0.001 0.000 0.326 162 R C -1.253 175.121 176.300 0.123 0.000 0.986 162 R CA -0.680 55.467 56.100 0.078 0.000 0.847 162 R CB 1.588 31.918 30.300 0.051 0.000 1.111 162 R HN 0.425 nan 8.270 nan 0.000 0.452 163 V N 4.487 124.502 119.914 0.169 0.000 2.378 163 V HA 0.165 4.286 4.120 0.001 0.000 0.288 163 V C -1.023 175.242 176.094 0.285 0.000 1.016 163 V CA -0.881 61.559 62.300 0.234 0.000 0.840 163 V CB 1.103 33.101 31.823 0.293 0.000 0.994 163 V HN 0.573 nan 8.190 nan 0.000 0.431 164 Y N 6.535 126.933 120.300 0.164 0.000 2.367 164 Y HA 0.622 5.173 4.550 0.001 0.000 0.342 164 Y C -0.292 175.718 175.900 0.183 0.000 0.979 164 Y CA -1.618 56.554 58.100 0.120 0.000 1.161 164 Y CB 0.993 39.487 38.460 0.057 0.000 1.155 164 Y HN 0.567 nan 8.280 nan 0.000 0.503 165 I N 7.229 127.785 120.570 -0.023 0.000 2.330 165 I HA 0.313 4.483 4.170 0.001 0.000 0.286 165 I C 0.957 176.844 176.117 -0.384 0.000 1.025 165 I CA -0.296 60.889 61.300 -0.192 0.000 1.197 165 I CB 1.413 39.405 38.000 -0.014 0.000 1.358 165 I HN 0.851 nan 8.210 nan 0.000 0.467 166 A N 4.838 127.265 122.820 -0.656 0.000 2.014 166 A HA 0.302 4.623 4.320 0.001 0.000 0.218 166 A C 1.555 179.038 177.584 -0.169 0.000 1.163 166 A CA 1.036 52.750 52.037 -0.538 0.000 0.652 166 A CB -0.607 18.125 19.000 -0.446 0.000 0.808 166 A HN 1.007 nan 8.150 nan 0.000 0.449 167 G N -0.534 108.269 108.800 0.004 0.000 2.552 167 G HA2 -0.210 3.751 3.960 0.001 0.000 0.265 167 G HA3 -0.210 3.751 3.960 0.001 0.000 0.265 167 G C -0.818 173.936 174.900 -0.245 0.000 1.234 167 G CA 0.163 45.235 45.100 -0.047 0.000 0.944 167 G HN 0.389 nan 8.290 nan 0.000 0.568 168 D N 1.217 121.280 120.400 -0.563 0.000 2.373 168 D HA 0.672 5.313 4.640 0.001 0.000 0.227 168 D C 0.385 176.279 176.300 -0.678 0.000 1.091 168 D CA 0.903 54.437 54.000 -0.777 0.000 0.840 168 D CB 1.421 41.462 40.800 -1.265 0.000 1.060 168 D HN 0.657 nan 8.370 nan 0.000 0.502 169 T N 1.000 115.335 114.554 -0.366 0.000 2.769 169 T HA 0.367 4.718 4.350 0.001 0.000 0.306 169 T C -0.939 173.678 174.700 -0.139 0.000 1.400 169 T CA -0.559 61.390 62.100 -0.251 0.000 1.007 169 T CB 1.440 70.171 68.868 -0.228 0.000 1.392 169 T HN 0.188 nan 8.240 nan 0.000 0.500 170 E N 0.232 120.338 120.200 -0.156 0.000 2.518 170 E HA 0.320 4.670 4.350 0.001 0.000 0.248 170 E C -0.539 175.993 176.600 -0.113 0.000 1.028 170 E CA -0.816 55.531 56.400 -0.090 0.000 0.922 170 E CB 0.510 30.177 29.700 -0.054 0.000 1.299 170 E HN 0.753 nan 8.360 nan 0.000 0.457 171 D N 2.038 122.402 120.400 -0.060 0.000 2.600 171 D HA 0.057 4.698 4.640 0.001 0.000 0.226 171 D C 0.416 176.668 176.300 -0.080 0.000 1.119 171 D CA -0.053 53.926 54.000 -0.035 0.000 1.051 171 D CB -1.008 39.797 40.800 0.007 0.000 1.106 171 D HN 0.313 nan 8.370 nan 0.000 0.491 172 I N -2.350 118.117 120.570 -0.170 0.000 2.720 172 I HA 0.199 4.369 4.170 0.001 0.000 0.287 172 I C -1.213 174.851 176.117 -0.088 0.000 1.090 172 I CA -1.733 59.431 61.300 -0.227 0.000 1.384 172 I CB 0.546 38.217 38.000 -0.549 0.000 1.420 172 I HN -0.177 nan 8.210 nan 0.000 0.575 173 P HA -0.020 nan 4.420 nan 0.000 0.223 173 P C 0.301 177.598 177.300 -0.004 0.000 1.151 173 P CA 1.033 64.136 63.100 0.005 0.000 0.787 173 P CB 0.152 31.872 31.700 0.033 0.000 0.788 177 D N 1.394 121.749 120.400 -0.074 0.000 2.349 177 D HA 0.063 4.704 4.640 0.001 0.000 0.215 177 D C 0.245 176.467 176.300 -0.131 0.000 1.016 177 D CA 0.470 54.419 54.000 -0.084 0.000 0.870 177 D CB 0.395 41.146 40.800 -0.082 0.000 0.917 177 D HN 0.172 nan 8.370 nan 0.000 0.524 178 L N 1.900 122.996 121.223 -0.211 0.000 2.369 178 L HA 0.114 4.454 4.340 0.001 0.000 0.279 178 L C 0.477 177.299 176.870 -0.080 0.000 1.108 178 L CA 0.053 54.717 54.840 -0.293 0.000 0.852 178 L CB 0.482 42.104 42.059 -0.729 0.000 1.169 178 L HN -0.399 nan 8.230 nan 0.000 0.452 179 K N 2.693 123.058 120.400 -0.059 0.000 2.203 179 K HA 0.263 4.584 4.320 0.001 0.000 0.251 179 K C -0.271 176.343 176.600 0.024 0.000 0.944 179 K CA -0.783 55.507 56.287 0.006 0.000 0.829 179 K CB 1.519 34.014 32.500 -0.009 0.000 1.125 179 K HN 0.468 nan 8.250 nan 0.000 0.430 180 D N 1.170 121.599 120.400 0.049 0.000 2.689 180 D HA -0.181 4.460 4.640 0.001 0.000 0.237 180 D C -0.270 176.070 176.300 0.066 0.000 1.148 180 D CA 0.705 54.733 54.000 0.047 0.000 0.656 180 D CB -0.650 40.166 40.800 0.027 0.000 1.050 180 D HN 0.290 nan 8.370 nan 0.000 0.426 181 I N 1.229 121.870 120.570 0.117 0.000 2.352 181 I HA 0.043 4.214 4.170 0.001 0.000 0.290 181 I C 1.686 177.870 176.117 0.111 0.000 1.036 181 I CA -0.014 61.380 61.300 0.156 0.000 1.336 181 I CB 1.019 39.215 38.000 0.327 0.000 1.407 181 I HN -0.071 nan 8.210 nan 0.000 0.497 182 D N 5.964 126.412 120.400 0.081 0.000 2.137 182 D HA 0.115 4.755 4.640 0.001 0.000 0.202 182 D C 0.490 176.793 176.300 0.005 0.000 0.970 182 D CA 1.479 55.502 54.000 0.038 0.000 0.837 182 D CB 0.797 41.613 40.800 0.027 0.000 0.981 182 D HN 0.372 nan 8.370 nan 0.000 0.475 183 I N 0.252 120.834 120.570 0.021 0.000 2.533 183 I HA 0.431 4.602 4.170 0.001 0.000 0.290 183 I C -0.877 175.289 176.117 0.080 0.000 1.056 183 I CA -0.742 60.543 61.300 -0.025 0.000 1.057 183 I CB 2.463 40.386 38.000 -0.127 0.000 1.240 183 I HN -0.200 nan 8.210 nan 0.000 0.423 184 A N 5.609 128.419 122.820 -0.016 0.000 2.414 184 A HA 0.864 5.185 4.320 0.001 0.000 0.306 184 A C -1.490 175.944 177.584 -0.250 0.000 1.054 184 A CA -0.352 51.733 52.037 0.080 0.000 0.724 184 A CB 0.895 20.128 19.000 0.388 0.000 1.267 184 A HN 0.486 nan 8.150 nan 0.000 0.418 185 F N 1.887 121.715 119.950 -0.203 0.000 2.402 185 F HA 0.566 5.094 4.527 0.001 0.000 0.355 185 F C -0.089 175.430 175.800 -0.468 0.000 1.123 185 F CA -0.352 57.367 58.000 -0.469 0.000 1.021 185 F CB 1.565 39.957 39.000 -1.013 0.000 1.160 185 F HN 0.339 nan 8.300 nan 0.000 0.451 186 L N 5.819 127.022 121.223 -0.033 0.000 2.329 186 L HA 0.568 4.908 4.340 0.001 0.000 0.279 186 L C -2.434 174.654 176.870 0.362 0.000 1.014 186 L CA -2.176 52.738 54.840 0.123 0.000 0.814 186 L CB 2.399 44.534 42.059 0.126 0.000 1.257 186 L HN 0.297 nan 8.230 nan 0.000 0.424 187 P HA 0.163 nan 4.420 nan 0.000 0.286 187 P C -0.736 176.701 177.300 0.229 0.000 1.269 187 P CA -0.309 62.970 63.100 0.297 0.000 0.787 187 P CB 1.713 33.438 31.700 0.042 0.000 0.920 188 V N 3.789 123.867 119.914 0.274 0.000 2.464 188 V HA 0.248 4.369 4.120 0.001 0.000 0.255 188 V C -0.051 176.182 176.094 0.231 0.000 0.946 188 V CA -0.525 61.902 62.300 0.212 0.000 0.988 188 V CB -0.080 31.841 31.823 0.163 0.000 1.210 188 V HN 0.678 nan 8.190 nan 0.000 0.523 189 N N 0.864 119.703 118.700 0.232 0.000 2.455 189 N HA 0.549 5.289 4.740 0.001 0.000 0.278 189 N C -1.253 174.350 175.510 0.156 0.000 1.291 189 N CA -0.798 52.373 53.050 0.202 0.000 0.780 189 N CB 2.183 40.795 38.487 0.210 0.000 1.520 189 N HN 0.134 nan 8.380 nan 0.000 0.486 190 Q N -0.082 119.767 119.800 0.082 0.000 2.377 190 Q HA 0.468 4.808 4.340 0.001 0.000 0.271 190 Q C -1.858 174.004 176.000 -0.229 0.000 1.077 190 Q CA -1.354 54.428 55.803 -0.034 0.000 0.820 190 Q CB 2.607 31.337 28.738 -0.012 0.000 1.347 190 Q HN 0.587 nan 8.270 nan 0.000 0.444 191 P HA 0.082 nan 4.420 nan 0.000 0.262 191 P C 0.272 177.389 177.300 -0.304 0.000 1.304 191 P CA 0.419 63.324 63.100 -0.324 0.000 0.859 191 P CB 0.226 31.791 31.700 -0.225 0.000 1.310 192 Y N 1.057 121.299 120.300 -0.097 0.000 2.263 192 Y HA -0.016 4.535 4.550 0.001 0.000 0.292 192 Y C 1.868 177.844 175.900 0.127 0.000 1.130 192 Y CA 1.229 59.261 58.100 -0.114 0.000 1.179 192 Y CB -1.026 37.422 38.460 -0.021 0.000 0.998 192 Y HN 0.051 nan 8.280 nan 0.000 0.532 196 V N 1.181 121.108 119.914 0.023 0.000 2.343 196 V HA -0.122 3.999 4.120 0.001 0.000 0.247 196 V C 2.913 179.009 176.094 0.003 0.000 1.051 196 V CA 2.629 64.933 62.300 0.006 0.000 1.036 196 V CB -1.069 30.749 31.823 -0.008 0.000 0.654 196 V HN 0.975 nan 8.190 nan 0.000 0.451 197 S N -0.967 114.736 115.700 0.006 0.000 2.382 197 S HA -0.250 4.221 4.470 0.001 0.000 0.228 197 S C 1.998 176.603 174.600 0.010 0.000 1.027 197 S CA 1.468 59.670 58.200 0.004 0.000 0.991 197 S CB -0.253 62.950 63.200 0.005 0.000 0.823 197 S HN 0.633 nan 8.310 nan 0.000 0.469 198 Q N 0.554 120.365 119.800 0.018 0.000 2.050 198 Q HA -0.061 4.280 4.340 0.001 0.000 0.202 198 Q C 2.529 178.548 176.000 0.032 0.000 0.980 198 Q CA 1.377 57.195 55.803 0.024 0.000 0.840 198 Q CB -0.355 28.399 28.738 0.028 0.000 0.898 198 Q HN 0.591 nan 8.270 nan 0.000 0.424 199 A N 1.011 123.852 122.820 0.036 0.000 1.908 199 A HA -0.200 4.120 4.320 0.001 0.000 0.218 199 A C 2.268 179.866 177.584 0.023 0.000 1.181 199 A CA 1.780 53.843 52.037 0.044 0.000 0.627 199 A CB -0.871 18.153 19.000 0.040 0.000 0.818 199 A HN 0.435 nan 8.150 nan 0.000 0.445 200 A N -0.203 122.617 122.820 0.001 0.000 1.877 200 A HA -0.184 4.137 4.320 0.001 0.000 0.216 200 A C 2.138 179.714 177.584 -0.013 0.000 1.186 200 A CA 2.123 54.148 52.037 -0.020 0.000 0.620 200 A CB -0.493 18.492 19.000 -0.025 0.000 0.822 200 A HN 0.591 nan 8.150 nan 0.000 0.443 201 K N -0.273 120.130 120.400 0.005 0.000 2.026 201 K HA -0.100 4.221 4.320 0.001 0.000 0.208 201 K C 2.146 178.770 176.600 0.040 0.000 1.048 201 K CA 1.377 57.673 56.287 0.014 0.000 0.929 201 K CB -0.384 32.126 32.500 0.017 0.000 0.713 201 K HN 0.343 nan 8.250 nan 0.000 0.439 202 A N 1.172 124.033 122.820 0.069 0.000 1.865 202 A HA -0.152 4.168 4.320 0.001 0.000 0.217 202 A C 2.411 180.113 177.584 0.196 0.000 1.191 202 A CA 2.131 54.261 52.037 0.155 0.000 0.623 202 A CB -1.169 17.933 19.000 0.170 0.000 0.826 202 A HN 0.517 nan 8.150 nan 0.000 0.444 203 A N -0.220 122.625 122.820 0.042 0.000 1.917 203 A HA -0.132 4.188 4.320 0.001 0.000 0.219 203 A C 1.749 179.163 177.584 -0.284 0.000 1.182 203 A CA 1.365 53.274 52.037 -0.212 0.000 0.633 203 A CB -0.403 18.492 19.000 -0.175 0.000 0.819 203 A HN 0.607 nan 8.150 nan 0.000 0.448 207 S N 2.659 118.091 115.700 -0.447 0.000 3.484 207 S HA -0.112 4.359 4.470 0.001 0.000 0.384 207 S C -2.227 172.181 174.600 -0.320 0.000 0.932 207 S CA 0.511 58.510 58.200 -0.334 0.000 1.293 207 S CB -1.429 61.684 63.200 -0.145 0.000 0.919 207 S HN 0.571 nan 8.310 nan 0.000 0.540 208 P HA 0.184 nan 4.420 nan 0.000 0.271 208 P C 0.706 177.911 177.300 -0.159 0.000 1.218 208 P CA -0.324 62.634 63.100 -0.235 0.000 0.780 208 P CB 0.752 32.317 31.700 -0.226 0.000 0.901 209 K N 1.178 121.532 120.400 -0.077 0.000 2.057 209 K HA 0.033 4.354 4.320 0.001 0.000 0.206 209 K C 0.743 177.292 176.600 -0.085 0.000 1.050 209 K CA 1.143 57.394 56.287 -0.061 0.000 0.935 209 K CB -0.126 32.367 32.500 -0.012 0.000 0.715 209 K HN 0.444 nan 8.250 nan 0.000 0.439 210 I N 1.026 121.536 120.570 -0.099 0.000 2.498 210 I HA 0.222 4.393 4.170 0.001 0.000 0.290 210 I C -1.478 174.486 176.117 -0.255 0.000 1.032 210 I CA -1.054 60.145 61.300 -0.169 0.000 1.073 210 I CB 2.129 40.071 38.000 -0.096 0.000 1.251 210 I HN -0.094 nan 8.210 nan 0.000 0.426 211 L N 7.510 128.523 121.223 -0.350 0.000 2.372 211 L HA 0.493 4.834 4.340 0.001 0.000 0.274 211 L C -1.725 174.872 176.870 -0.456 0.000 0.988 211 L CA -0.177 54.465 54.840 -0.330 0.000 0.833 211 L CB 0.907 42.831 42.059 -0.225 0.000 1.236 211 L HN 0.330 nan 8.230 nan 0.000 0.410 212 Y N 6.808 126.849 120.300 -0.430 0.000 2.504 212 Y HA 0.456 5.007 4.550 0.001 0.000 0.339 212 Y C -1.976 173.821 175.900 -0.172 0.000 0.974 212 Y CA -2.389 55.485 58.100 -0.376 0.000 1.232 212 Y CB 0.665 38.732 38.460 -0.654 0.000 1.108 212 Y HN 0.501 nan 8.280 nan 0.000 0.509 213 P HA -0.044 nan 4.420 nan 0.000 0.264 213 P C -1.018 176.561 177.300 0.465 0.000 1.193 213 P CA 0.566 63.766 63.100 0.167 0.000 0.763 213 P CB 0.635 32.321 31.700 -0.024 0.000 0.810 214 Y N 0.866 121.375 120.300 0.349 0.000 2.715 214 Y HA 0.412 4.963 4.550 0.001 0.000 0.331 214 Y C 0.537 176.616 175.900 0.299 0.000 1.197 214 Y CA -2.051 56.276 58.100 0.378 0.000 1.079 214 Y CB -0.075 38.598 38.460 0.355 0.000 1.298 214 Y HN 0.617 nan 8.280 nan 0.000 0.477 215 H N 1.389 120.287 119.070 -0.287 0.000 2.713 215 H HA -0.234 4.322 4.556 0.001 0.000 0.311 215 H C -0.869 174.368 175.328 -0.152 0.000 1.175 215 H CA 1.463 57.150 56.048 -0.602 0.000 1.143 215 H CB -0.944 28.324 29.762 -0.823 0.000 1.434 215 H HN 0.880 nan 8.280 nan 0.000 0.418 216 Y N -1.448 118.832 120.300 -0.033 0.000 2.458 216 Y HA 0.409 4.960 4.550 0.001 0.000 0.256 216 Y C 1.583 177.502 175.900 0.032 0.000 1.159 216 Y CA 0.338 58.462 58.100 0.040 0.000 1.261 216 Y CB -0.031 38.474 38.460 0.075 0.000 1.119 216 Y HN 0.380 nan 8.280 nan 0.000 0.524 217 G N 1.852 110.593 108.800 -0.099 0.000 2.672 217 G HA2 -0.410 3.550 3.960 0.001 0.000 0.324 217 G HA3 -0.410 3.550 3.960 0.001 0.000 0.324 217 G C 0.511 175.428 174.900 0.029 0.000 1.286 217 G CA 1.057 46.136 45.100 -0.035 0.000 1.004 217 G HN 0.471 nan 8.290 nan 0.000 0.548 218 D N 1.486 121.933 120.400 0.078 0.000 2.328 218 D HA 0.162 4.803 4.640 0.001 0.000 0.226 218 D C 1.137 177.520 176.300 0.138 0.000 1.066 218 D CA 0.848 54.905 54.000 0.096 0.000 0.861 218 D CB -0.265 40.573 40.800 0.063 0.000 0.912 218 D HN 0.367 nan 8.370 nan 0.000 0.521 219 T N 1.369 116.038 114.554 0.193 0.000 2.934 219 T HA -0.011 4.339 4.350 0.001 0.000 0.306 219 T C 0.794 175.575 174.700 0.135 0.000 1.042 219 T CA 0.149 62.344 62.100 0.159 0.000 1.145 219 T CB 0.920 69.891 68.868 0.171 0.000 0.982 219 T HN -0.066 nan 8.240 nan 0.000 0.544 220 K N 2.952 123.388 120.400 0.060 0.000 2.110 220 K HA 0.130 4.451 4.320 0.001 0.000 0.260 220 K C 0.874 177.449 176.600 -0.042 0.000 1.126 220 K CA -0.337 55.963 56.287 0.021 0.000 1.005 220 K CB 0.028 32.538 32.500 0.017 0.000 1.336 220 K HN 0.402 nan 8.250 nan 0.000 0.369 221 I N 1.965 122.459 120.570 -0.127 0.000 2.676 221 I HA -0.064 4.107 4.170 0.001 0.000 0.259 221 I C 1.965 177.968 176.117 -0.189 0.000 1.194 221 I CA 0.905 62.043 61.300 -0.269 0.000 1.473 221 I CB -0.295 37.246 38.000 -0.766 0.000 1.096 221 I HN 0.679 nan 8.210 nan 0.000 0.443 222 G N -0.121 108.602 108.800 -0.128 0.000 2.517 222 G HA2 -0.367 3.594 3.960 0.001 0.000 0.222 222 G HA3 -0.367 3.594 3.960 0.001 0.000 0.222 222 G C 1.540 176.395 174.900 -0.075 0.000 1.109 222 G CA 1.092 46.138 45.100 -0.090 0.000 0.746 222 G HN 0.477 nan 8.290 nan 0.000 0.576 223 E N -0.287 119.875 120.200 -0.065 0.000 2.268 223 E HA -0.053 4.298 4.350 0.001 0.000 0.195 223 E C 2.194 178.760 176.600 -0.056 0.000 0.995 223 E CA 0.340 56.710 56.400 -0.049 0.000 0.836 223 E CB -0.285 29.395 29.700 -0.034 0.000 0.763 223 E HN 0.306 nan 8.360 nan 0.000 0.491 224 L N 0.818 121.995 121.223 -0.076 0.000 2.093 224 L HA -0.101 4.240 4.340 0.001 0.000 0.208 224 L C 1.700 178.523 176.870 -0.079 0.000 1.085 224 L CA 1.798 56.592 54.840 -0.077 0.000 0.755 224 L CB -0.303 41.698 42.059 -0.096 0.000 0.904 224 L HN 0.028 nan 8.230 nan 0.000 0.435 225 K N -0.604 119.745 120.400 -0.085 0.000 2.057 225 K HA -0.162 4.158 4.320 0.001 0.000 0.207 225 K C 1.734 178.297 176.600 -0.063 0.000 1.049 225 K CA 1.568 57.808 56.287 -0.079 0.000 0.931 225 K CB -0.308 32.146 32.500 -0.076 0.000 0.714 225 K HN 0.342 nan 8.250 nan 0.000 0.440 226 D N 0.883 121.251 120.400 -0.053 0.000 2.097 226 D HA -0.120 4.521 4.640 0.001 0.000 0.195 226 D C 1.896 178.171 176.300 -0.041 0.000 0.989 226 D CA 1.356 55.331 54.000 -0.042 0.000 0.827 226 D CB -0.294 40.485 40.800 -0.035 0.000 0.966 226 D HN 0.193 nan 8.370 nan 0.000 0.456 227 A N 0.275 123.070 122.820 -0.042 0.000 2.024 227 A HA -0.085 4.235 4.320 0.001 0.000 0.220 227 A C 2.035 179.593 177.584 -0.044 0.000 1.164 227 A CA 0.913 52.927 52.037 -0.038 0.000 0.643 227 A CB -0.457 18.522 19.000 -0.035 0.000 0.806 227 A HN 0.250 nan 8.150 nan 0.000 0.451 228 L N -0.381 120.809 121.223 -0.055 0.000 2.818 228 L HA 0.057 4.398 4.340 0.001 0.000 0.243 228 L C 0.848 177.682 176.870 -0.061 0.000 1.185 228 L CA -0.333 54.469 54.840 -0.063 0.000 0.988 228 L CB 0.092 42.102 42.059 -0.082 0.000 1.292 228 L HN 0.178 nan 8.230 nan 0.000 0.519 229 K N 0.712 121.082 120.400 -0.051 0.000 2.511 229 K HA -0.096 4.225 4.320 0.001 0.000 0.280 229 K C 0.482 177.056 176.600 -0.043 0.000 1.008 229 K CA 0.862 57.122 56.287 -0.045 0.000 1.050 229 K CB -0.091 32.387 32.500 -0.037 0.000 0.889 229 K HN 0.516 nan 8.250 nan 0.000 0.484 230 D N 0.815 121.189 120.400 -0.042 0.000 2.946 230 D HA -0.212 4.429 4.640 0.001 0.000 0.202 230 D C 1.099 177.373 176.300 -0.044 0.000 1.068 230 D CA 1.947 55.924 54.000 -0.038 0.000 1.011 230 D CB -1.716 39.066 40.800 -0.031 0.000 1.105 230 D HN 0.718 nan 8.370 nan 0.000 0.425 231 S N -0.702 114.965 115.700 -0.054 0.000 2.453 231 S HA 0.188 4.658 4.470 0.001 0.000 0.231 231 S C 1.978 176.538 174.600 -0.067 0.000 1.005 231 S CA 1.731 59.892 58.200 -0.064 0.000 0.949 231 S CB 0.259 63.410 63.200 -0.081 0.000 0.774 231 S HN 1.226 nan 8.310 nan 0.000 0.510 232 G N 0.792 109.554 108.800 -0.063 0.000 2.159 232 G HA2 -0.228 3.733 3.960 0.001 0.000 0.256 232 G HA3 -0.228 3.733 3.960 0.001 0.000 0.256 232 G C -0.001 174.853 174.900 -0.076 0.000 0.977 232 G CA 0.266 45.330 45.100 -0.060 0.000 0.652 232 G HN 0.610 nan 8.290 nan 0.000 0.531 233 I N 1.208 121.720 120.570 -0.096 0.000 2.353 233 I HA 0.281 4.452 4.170 0.001 0.000 0.293 233 I C -0.107 175.937 176.117 -0.121 0.000 0.992 233 I CA -0.703 60.524 61.300 -0.122 0.000 1.268 233 I CB 1.355 39.261 38.000 -0.156 0.000 1.387 233 I HN 0.022 nan 8.210 nan 0.000 0.478 234 D N 6.914 127.237 120.400 -0.128 0.000 2.374 234 D HA 0.152 4.793 4.640 0.001 0.000 0.240 234 D C -0.544 175.632 176.300 -0.207 0.000 1.229 234 D CA -0.156 53.760 54.000 -0.140 0.000 0.895 234 D CB 0.739 41.469 40.800 -0.115 0.000 1.046 234 D HN 0.084 nan 8.370 nan 0.000 0.498 235 V N 6.012 125.813 119.914 -0.187 0.000 2.408 235 V HA 0.290 4.411 4.120 0.001 0.000 0.267 235 V C 0.774 176.728 176.094 -0.235 0.000 1.047 235 V CA -0.337 61.833 62.300 -0.216 0.000 0.937 235 V CB 0.503 32.231 31.823 -0.158 0.000 0.999 235 V HN 0.362 nan 8.190 nan 0.000 0.472 236 R N 5.370 125.661 120.500 -0.349 0.000 2.310 236 R HA 0.543 4.884 4.340 0.001 0.000 0.324 236 R C -1.044 175.151 176.300 -0.175 0.000 0.955 236 R CA -0.770 55.148 56.100 -0.304 0.000 0.830 236 R CB 1.610 31.594 30.300 -0.527 0.000 1.154 236 R HN 0.478 nan 8.270 nan 0.000 0.458 237 I N 4.284 124.796 120.570 -0.097 0.000 2.325 237 I HA 0.317 4.488 4.170 0.001 0.000 0.291 237 I C 0.522 176.643 176.117 0.008 0.000 1.019 237 I CA -0.242 61.027 61.300 -0.050 0.000 1.302 237 I CB 0.483 38.442 38.000 -0.070 0.000 1.401 237 I HN 0.437 nan 8.210 nan 0.000 0.485 238 R N 4.170 124.700 120.500 0.050 0.000 2.930 238 R HA 0.380 4.721 4.340 0.001 0.000 0.257 238 R C -0.253 176.150 176.300 0.172 0.000 1.107 238 R CA -0.934 55.169 56.100 0.005 0.000 0.999 238 R CB 1.042 31.102 30.300 -0.400 0.000 1.209 238 R HN 0.339 nan 8.270 nan 0.000 0.486 239 E N 2.232 122.521 120.200 0.147 0.000 1.972 239 E HA 0.127 4.477 4.350 0.001 0.000 0.292 239 E C -0.042 176.598 176.600 0.068 0.000 1.193 239 E CA 0.100 56.583 56.400 0.137 0.000 1.228 239 E CB -0.317 29.466 29.700 0.139 0.000 1.167 239 E HN 0.293 nan 8.360 nan 0.000 0.479 240 L N 2.519 123.741 121.223 -0.003 0.000 3.168 240 L HA 0.069 4.409 4.340 0.001 0.000 0.277 240 L C 0.842 177.377 176.870 -0.558 0.000 1.308 240 L CA -0.443 54.343 54.840 -0.090 0.000 0.976 240 L CB 0.210 42.403 42.059 0.222 0.000 1.383 240 L HN 0.166 nan 8.230 nan 0.000 0.572 241 Q N 0.000 119.347 119.800 -0.756 0.000 2.315 241 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 241 Q CA 0.000 55.339 55.803 -0.773 0.000 1.022 241 Q CB 0.000 28.423 28.738 -0.525 0.000 1.108 241 Q HN 0.000 nan 8.270 nan 0.000 0.481