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 3ioi_1_A DATA FIRST_RESID 65 DATA SEQUENCE SLPRMVYPQP KVLTPCRKDV LVVTPWLAPI VWEGTFNIDI LNEQFRLQNT DATA SEQUENCE TIGLTVFAIK KYVAFLKLFL ETAEKHFMVG HRVHYYVFTD QPAAVPRVTL DATA SEQUENCE GTGRQLSVLE VRAXXXXXXX XMRRMEMISD FCERRFLSEV DYLVCVDVDM DATA SEQUENCE EFRDHVGVEI LTPLFGTLHP GFYGSSREAF TYERRPQSQA YIPKDEGDFY DATA SEQUENCE YGGAFFGGSV QEVQRLTRAC HQAMMVDQAN GIEAVWHDES HLNKYLLRHK DATA SEQUENCE PTKVLSPEYL WDQQLLGWPA VLRKLRFTAV PK 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 65 S HA 0.000 nan 4.470 nan 0.000 0.327 65 S C 0.000 174.607 174.600 0.012 0.000 1.055 65 S CA 0.000 58.203 58.200 0.005 0.000 1.107 65 S CB 0.000 63.204 63.200 0.006 0.000 0.593 66 L N 5.356 126.591 121.223 0.020 0.000 2.418 66 L HA 0.569 4.881 4.340 -0.046 0.000 0.265 66 L C -1.328 175.563 176.870 0.035 0.000 1.143 66 L CA -1.499 53.359 54.840 0.031 0.000 0.809 66 L CB 0.312 42.399 42.059 0.047 0.000 1.124 66 L HN 0.503 nan 8.230 nan 0.000 0.456 67 P HA 0.147 nan 4.420 nan 0.000 0.277 67 P C -0.891 176.436 177.300 0.044 0.000 1.271 67 P CA -0.880 62.240 63.100 0.034 0.000 0.795 67 P CB 0.510 32.228 31.700 0.031 0.000 1.101 68 R N 0.798 121.315 120.500 0.030 0.000 2.538 68 R HA 0.211 4.523 4.340 -0.046 0.000 0.282 68 R C -0.540 175.785 176.300 0.041 0.000 1.009 68 R CA 0.556 56.670 56.100 0.023 0.000 1.063 68 R CB -0.173 30.130 30.300 0.005 0.000 0.945 68 R HN 0.440 nan 8.270 nan 0.000 0.414 69 M N 3.994 123.622 119.600 0.047 0.000 2.446 69 M HA 0.318 4.770 4.480 -0.046 0.000 0.294 69 M C -1.342 174.932 176.300 -0.044 0.000 1.158 69 M CA -1.123 54.234 55.300 0.095 0.000 0.899 69 M CB 2.721 35.495 32.600 0.290 0.000 1.687 69 M HN 0.287 nan 8.290 nan 0.000 0.455 70 V N 3.370 123.274 119.914 -0.017 0.000 2.384 70 V HA 0.648 4.740 4.120 -0.046 0.000 0.287 70 V C -1.268 174.810 176.094 -0.026 0.000 1.020 70 V CA -0.471 61.747 62.300 -0.136 0.000 0.850 70 V CB 0.916 32.699 31.823 -0.068 0.000 0.987 70 V HN 0.825 nan 8.190 nan 0.000 0.436 71 Y N 3.562 123.865 120.300 0.004 0.000 2.689 71 Y HA 0.833 5.355 4.550 -0.046 0.000 0.333 71 Y C -3.009 172.891 175.900 -0.000 0.000 1.208 71 Y CA -3.276 54.826 58.100 0.002 0.000 1.055 71 Y CB 0.089 38.553 38.460 0.007 0.000 1.304 71 Y HN 0.423 nan 8.280 nan 0.000 0.455 72 P HA 0.117 nan 4.420 nan 0.000 0.268 72 P C -0.951 176.465 177.300 0.193 0.000 1.204 72 P CA -0.301 62.880 63.100 0.136 0.000 0.768 72 P CB 0.702 32.459 31.700 0.095 0.000 0.842 73 Q N 4.153 124.006 119.800 0.089 0.000 2.311 73 Q HA 0.133 4.445 4.340 -0.046 0.000 0.272 73 Q C -1.913 174.141 176.000 0.091 0.000 1.012 73 Q CA -1.599 54.258 55.803 0.090 0.000 0.891 73 Q CB 0.222 28.978 28.738 0.029 0.000 1.201 73 Q HN 0.316 nan 8.270 nan 0.000 0.391 74 P HA 0.135 nan 4.420 nan 0.000 0.271 74 P C -1.278 176.049 177.300 0.044 0.000 1.218 74 P CA -0.015 63.125 63.100 0.066 0.000 0.780 74 P CB 0.619 32.360 31.700 0.068 0.000 0.901 75 K N 2.066 122.483 120.400 0.029 0.000 2.450 75 K HA 0.197 4.489 4.320 -0.046 0.000 0.257 75 K C 1.101 177.711 176.600 0.017 0.000 0.953 75 K CA -0.856 55.444 56.287 0.020 0.000 0.844 75 K CB 1.691 34.199 32.500 0.013 0.000 1.103 75 K HN 0.040 nan 8.250 nan 0.000 0.429 76 V N 2.575 122.500 119.914 0.018 0.000 2.380 76 V HA -0.222 3.870 4.120 -0.046 0.000 0.251 76 V C 1.631 177.731 176.094 0.011 0.000 1.063 76 V CA 1.719 64.028 62.300 0.016 0.000 1.055 76 V CB -0.348 31.485 31.823 0.016 0.000 0.657 76 V HN 0.566 nan 8.190 nan 0.000 0.455 77 L N -0.601 120.627 121.223 0.008 0.000 2.653 77 L HA 0.182 4.494 4.340 -0.046 0.000 0.231 77 L C 0.207 177.078 176.870 0.001 0.000 1.153 77 L CA 0.176 55.019 54.840 0.005 0.000 0.933 77 L CB -0.041 42.020 42.059 0.004 0.000 1.175 77 L HN 0.216 nan 8.230 nan 0.000 0.473 78 T N 0.686 115.240 114.554 0.001 0.000 2.991 78 T HA 0.352 4.675 4.350 -0.046 0.000 0.347 78 T C -2.376 172.321 174.700 -0.005 0.000 1.122 78 T CA -1.202 60.895 62.100 -0.004 0.000 1.062 78 T CB 1.403 70.269 68.868 -0.004 0.000 1.043 78 T HN -0.159 nan 8.240 nan 0.000 0.491 79 P HA 0.113 nan 4.420 nan 0.000 0.269 79 P C 1.138 178.425 177.300 -0.021 0.000 1.215 79 P CA -0.554 62.538 63.100 -0.013 0.000 0.780 79 P CB 0.431 32.119 31.700 -0.020 0.000 0.898 80 C N 0.462 119.749 119.300 -0.021 0.000 2.475 80 C HA 0.207 4.639 4.460 -0.046 0.000 0.279 80 C C 0.744 175.700 174.990 -0.056 0.000 1.322 80 C CA 0.195 59.194 59.018 -0.032 0.000 1.734 80 C CB -0.728 27.000 27.740 -0.019 0.000 2.005 80 C HN 0.371 nan 8.230 nan 0.000 0.495 81 R N 1.008 121.466 120.500 -0.070 0.000 2.538 81 R HA 0.343 4.655 4.340 -0.046 0.000 0.292 81 R C -0.414 175.818 176.300 -0.113 0.000 1.008 81 R CA -0.113 55.913 56.100 -0.124 0.000 0.896 81 R CB 1.365 31.541 30.300 -0.206 0.000 1.187 81 R HN 0.454 nan 8.270 nan 0.000 0.440 82 K N 0.421 120.756 120.400 -0.108 0.000 2.358 82 K HA 0.023 4.315 4.320 -0.046 0.000 0.200 82 K C 0.474 177.013 176.600 -0.101 0.000 1.030 82 K CA 0.270 56.506 56.287 -0.084 0.000 1.097 82 K CB 0.642 33.108 32.500 -0.057 0.000 0.862 82 K HN 0.471 nan 8.250 nan 0.000 0.534 83 D N 0.550 120.858 120.400 -0.154 0.000 2.367 83 D HA -0.038 4.574 4.640 -0.046 0.000 0.207 83 D C 0.696 176.872 176.300 -0.207 0.000 1.034 83 D CA 0.155 54.061 54.000 -0.156 0.000 0.861 83 D CB 0.124 40.826 40.800 -0.164 0.000 0.943 83 D HN 0.030 nan 8.370 nan 0.000 0.515 84 V N -2.490 117.242 119.914 -0.303 0.000 3.078 84 V HA 0.517 4.609 4.120 -0.046 0.000 0.311 84 V C -0.710 175.283 176.094 -0.167 0.000 1.138 84 V CA -1.548 60.536 62.300 -0.359 0.000 1.007 84 V CB 2.082 33.259 31.823 -1.077 0.000 1.045 84 V HN -0.031 nan 8.190 nan 0.000 0.432 85 L N 3.244 124.487 121.223 0.032 0.000 2.418 85 L HA 0.496 4.808 4.340 -0.046 0.000 0.274 85 L C 0.905 177.918 176.870 0.239 0.000 1.135 85 L CA 0.896 55.819 54.840 0.138 0.000 0.870 85 L CB 1.457 43.651 42.059 0.226 0.000 1.154 85 L HN 0.909 nan 8.230 nan 0.000 0.462 86 V N 3.543 123.551 119.914 0.157 0.000 3.528 86 V HA 0.405 4.497 4.120 -0.046 0.000 0.294 86 V C 0.124 176.297 176.094 0.131 0.000 1.404 86 V CA 0.186 62.619 62.300 0.221 0.000 1.065 86 V CB 0.392 32.310 31.823 0.159 0.000 0.904 86 V HN 0.475 nan 8.190 nan 0.000 0.435 87 V N 1.405 121.363 119.914 0.073 0.000 2.808 87 V HA 0.675 4.767 4.120 -0.046 0.000 0.308 87 V C 0.274 176.327 176.094 -0.068 0.000 1.099 87 V CA 0.478 62.772 62.300 -0.010 0.000 0.920 87 V CB 2.415 34.232 31.823 -0.010 0.000 1.014 87 V HN 0.676 nan 8.190 nan 0.000 0.425 88 T N 3.903 118.309 114.554 -0.246 0.000 2.788 88 T HA 0.426 4.749 4.350 -0.046 0.000 0.287 88 T C -1.951 172.508 174.700 -0.402 0.000 1.007 88 T CA -1.125 60.696 62.100 -0.466 0.000 1.005 88 T CB 1.123 69.204 68.868 -1.313 0.000 1.012 88 T HN 0.544 nan 8.240 nan 0.000 0.530 89 P HA 0.116 nan 4.420 nan 0.000 0.234 89 P C 0.354 177.722 177.300 0.113 0.000 1.167 89 P CA 0.462 63.552 63.100 -0.017 0.000 0.763 89 P CB -0.266 31.506 31.700 0.119 0.000 0.835 90 W N -1.555 119.808 121.300 0.106 0.000 3.223 90 W HA 0.516 5.146 4.660 -0.050 0.000 0.389 90 W C -0.163 176.408 176.519 0.088 0.000 1.118 90 W CA -0.547 56.849 57.345 0.085 0.000 1.902 90 W CB -0.870 28.639 29.460 0.082 0.000 1.094 90 W HN -0.332 nan 8.180 nan 0.000 0.666 91 L N 0.370 121.536 121.223 -0.094 0.000 3.898 91 L HA -0.243 4.069 4.340 -0.046 0.000 0.407 91 L C 0.636 177.480 176.870 -0.044 0.000 1.207 91 L CA 0.490 55.306 54.840 -0.041 0.000 0.931 91 L CB -2.205 39.883 42.059 0.049 0.000 2.014 91 L HN 0.377 nan 8.230 nan 0.000 0.858 92 A N -0.145 122.555 122.820 -0.199 0.000 2.301 92 A HA 0.733 5.025 4.320 -0.046 0.000 0.298 92 A C -2.046 175.483 177.584 -0.091 0.000 1.185 92 A CA -1.274 50.723 52.037 -0.067 0.000 0.830 92 A CB 0.410 19.432 19.000 0.036 0.000 1.112 92 A HN 0.017 nan 8.150 nan 0.000 0.508 93 P HA 0.205 nan 4.420 nan 0.000 0.269 93 P C -0.726 176.545 177.300 -0.048 0.000 1.209 93 P CA 0.330 63.420 63.100 -0.017 0.000 0.776 93 P CB 0.401 32.100 31.700 -0.001 0.000 0.876 94 I N 2.278 122.840 120.570 -0.013 0.000 2.330 94 I HA 0.170 4.312 4.170 -0.046 0.000 0.289 94 I C -0.127 175.946 176.117 -0.073 0.000 1.001 94 I CA -0.995 60.254 61.300 -0.085 0.000 1.193 94 I CB 1.324 39.324 38.000 0.000 0.000 1.345 94 I HN -0.042 nan 8.210 nan 0.000 0.461 95 V N 6.449 126.214 119.914 -0.248 0.000 2.389 95 V HA 0.163 4.255 4.120 -0.046 0.000 0.264 95 V C -0.615 175.439 176.094 -0.067 0.000 1.049 95 V CA -0.166 62.066 62.300 -0.114 0.000 0.932 95 V CB -0.309 31.325 31.823 -0.315 0.000 1.011 95 V HN 0.584 nan 8.190 nan 0.000 0.475 96 W N 1.957 123.384 121.300 0.211 0.000 2.864 96 W HA 0.570 5.193 4.660 -0.062 0.000 0.343 96 W C 0.136 176.768 176.519 0.188 0.000 1.109 96 W CA -0.976 56.472 57.345 0.171 0.000 1.192 96 W CB 1.173 30.667 29.460 0.058 0.000 1.426 96 W HN 0.412 nan 8.180 nan 0.000 0.529 97 E N 0.645 121.055 120.200 0.351 0.000 2.452 97 E HA 0.347 4.669 4.350 -0.046 0.000 0.261 97 E C 1.037 177.618 176.600 -0.032 0.000 0.987 97 E CA 2.122 58.555 56.400 0.055 0.000 0.926 97 E CB 0.410 30.127 29.700 0.027 0.000 0.934 97 E HN 0.671 nan 8.360 nan 0.000 0.452 98 G N 2.710 111.364 108.800 -0.244 0.000 2.232 98 G HA2 -0.321 3.611 3.960 -0.046 0.000 0.226 98 G HA3 -0.321 3.611 3.960 -0.046 0.000 0.226 98 G C 1.000 175.821 174.900 -0.131 0.000 0.996 98 G CA 0.728 45.724 45.100 -0.174 0.000 0.626 98 G HN 0.801 nan 8.290 nan 0.000 0.509 99 T N -1.097 113.426 114.554 -0.052 0.000 3.067 99 T HA 0.536 4.858 4.350 -0.046 0.000 0.257 99 T C 0.732 175.507 174.700 0.126 0.000 1.105 99 T CA 1.006 63.161 62.100 0.092 0.000 1.104 99 T CB -0.182 68.833 68.868 0.245 0.000 0.925 99 T HN 1.326 nan 8.240 nan 0.000 0.498 100 F N -0.034 119.924 119.950 0.013 0.000 2.563 100 F HA 0.718 5.216 4.527 -0.049 0.000 0.316 100 F C -0.788 174.983 175.800 -0.048 0.000 1.076 100 F CA -1.932 56.058 58.000 -0.017 0.000 0.921 100 F CB 1.087 40.081 39.000 -0.011 0.000 1.209 100 F HN -0.221 nan 8.300 nan 0.000 0.462 101 N N 2.926 121.674 118.700 0.080 0.000 2.485 101 N HA 0.157 4.869 4.740 -0.046 0.000 0.243 101 N C 0.255 175.819 175.510 0.089 0.000 0.987 101 N CA -0.329 52.703 53.050 -0.029 0.000 0.940 101 N CB 1.284 39.665 38.487 -0.177 0.000 1.122 101 N HN 0.920 nan 8.380 nan 0.000 0.509 102 I N 3.206 123.864 120.570 0.146 0.000 2.614 102 I HA -0.120 4.022 4.170 -0.046 0.000 0.258 102 I C 1.159 177.331 176.117 0.091 0.000 1.189 102 I CA 1.082 62.495 61.300 0.187 0.000 1.462 102 I CB 0.012 38.093 38.000 0.135 0.000 1.092 102 I HN 0.475 nan 8.210 nan 0.000 0.442 103 D N 0.405 120.824 120.400 0.031 0.000 2.117 103 D HA -0.144 4.468 4.640 -0.046 0.000 0.198 103 D C 2.313 178.626 176.300 0.022 0.000 0.982 103 D CA 1.572 55.589 54.000 0.029 0.000 0.828 103 D CB -0.137 40.675 40.800 0.019 0.000 0.967 103 D HN 0.382 nan 8.370 nan 0.000 0.464 104 I N 0.542 121.083 120.570 -0.049 0.000 2.202 104 I HA -0.222 3.920 4.170 -0.046 0.000 0.242 104 I C 2.421 178.561 176.117 0.039 0.000 1.091 104 I CA 0.684 61.954 61.300 -0.051 0.000 1.368 104 I CB -0.195 37.704 38.000 -0.168 0.000 1.058 104 I HN -0.046 nan 8.210 nan 0.000 0.410 105 L N 0.426 121.698 121.223 0.083 0.000 2.046 105 L HA -0.211 4.102 4.340 -0.046 0.000 0.208 105 L C 2.354 179.387 176.870 0.272 0.000 1.077 105 L CA 1.192 56.140 54.840 0.179 0.000 0.747 105 L CB -0.781 41.364 42.059 0.142 0.000 0.896 105 L HN 0.302 nan 8.230 nan 0.000 0.432 106 N N -0.129 118.699 118.700 0.214 0.000 2.104 106 N HA -0.184 4.529 4.740 -0.046 0.000 0.190 106 N C 1.767 177.427 175.510 0.249 0.000 1.024 106 N CA 1.186 54.411 53.050 0.292 0.000 0.853 106 N CB -0.137 38.477 38.487 0.211 0.000 1.008 106 N HN 0.371 nan 8.380 nan 0.000 0.424 107 E N 1.123 121.409 120.200 0.144 0.000 2.051 107 E HA -0.165 4.157 4.350 -0.046 0.000 0.192 107 E C 1.937 178.587 176.600 0.084 0.000 0.991 107 E CA 0.857 57.314 56.400 0.096 0.000 0.799 107 E CB -0.245 29.494 29.700 0.064 0.000 0.748 107 E HN 0.537 nan 8.360 nan 0.000 0.449 108 Q N -0.394 119.437 119.800 0.053 0.000 2.096 108 Q HA -0.138 4.174 4.340 -0.046 0.000 0.204 108 Q C 2.073 177.999 176.000 -0.124 0.000 0.982 108 Q CA 1.385 57.140 55.803 -0.080 0.000 0.850 108 Q CB -0.204 28.415 28.738 -0.198 0.000 0.901 108 Q HN 0.245 nan 8.270 nan 0.000 0.422 109 F N -0.004 119.982 119.950 0.060 0.000 2.293 109 F HA -0.041 4.458 4.527 -0.046 0.000 0.297 109 F C 2.374 178.267 175.800 0.155 0.000 1.089 109 F CA 0.496 58.538 58.000 0.070 0.000 1.377 109 F CB 0.147 39.107 39.000 -0.067 0.000 1.051 109 F HN -0.086 nan 8.300 nan 0.000 0.511 110 R N 0.410 121.117 120.500 0.344 0.000 2.092 110 R HA -0.048 4.264 4.340 -0.046 0.000 0.231 110 R C 2.143 178.509 176.300 0.109 0.000 1.119 110 R CA 0.913 57.128 56.100 0.190 0.000 0.970 110 R CB -1.091 29.252 30.300 0.071 0.000 0.864 110 R HN 0.347 nan 8.270 nan 0.000 0.440 111 L N 0.995 122.264 121.223 0.077 0.000 2.362 111 L HA -0.118 4.194 4.340 -0.046 0.000 0.219 111 L C 1.561 178.453 176.870 0.037 0.000 1.134 111 L CA 0.892 55.755 54.840 0.039 0.000 0.807 111 L CB -0.141 41.927 42.059 0.015 0.000 0.927 111 L HN 0.022 nan 8.230 nan 0.000 0.447 112 Q N -0.218 119.613 119.800 0.053 0.000 2.280 112 Q HA 0.069 4.381 4.340 -0.046 0.000 0.201 112 Q C -0.069 175.991 176.000 0.099 0.000 0.890 112 Q CA -0.046 55.793 55.803 0.060 0.000 0.947 112 Q CB -0.044 28.722 28.738 0.047 0.000 1.081 112 Q HN 0.432 nan 8.270 nan 0.000 0.502 113 N N 0.582 119.348 118.700 0.110 0.000 2.714 113 N HA -0.145 4.567 4.740 -0.046 0.000 0.252 113 N C -0.948 174.652 175.510 0.150 0.000 1.014 113 N CA 0.770 53.887 53.050 0.112 0.000 0.735 113 N CB -1.122 37.409 38.487 0.073 0.000 0.924 113 N HN 0.100 nan 8.380 nan 0.000 0.540 114 T N 0.712 115.401 114.554 0.226 0.000 2.902 114 T HA 0.160 4.483 4.350 -0.046 0.000 0.301 114 T C 0.686 175.505 174.700 0.200 0.000 1.012 114 T CA 0.224 62.484 62.100 0.266 0.000 1.151 114 T CB 0.666 69.765 68.868 0.384 0.000 0.946 114 T HN 0.072 nan 8.240 nan 0.000 0.542 115 T N 4.120 118.783 114.554 0.180 0.000 2.797 115 T HA 0.566 4.888 4.350 -0.046 0.000 0.279 115 T C -0.144 174.652 174.700 0.160 0.000 0.991 115 T CA -0.523 61.661 62.100 0.140 0.000 0.979 115 T CB 0.631 69.577 68.868 0.130 0.000 0.943 115 T HN 0.320 nan 8.240 nan 0.000 0.444 116 I N 2.510 123.142 120.570 0.104 0.000 2.362 116 I HA 0.524 4.666 4.170 -0.046 0.000 0.289 116 I C 0.844 177.043 176.117 0.136 0.000 0.994 116 I CA -0.312 61.057 61.300 0.116 0.000 1.158 116 I CB 1.628 39.616 38.000 -0.020 0.000 1.315 116 I HN 0.713 nan 8.210 nan 0.000 0.451 117 G N 5.778 114.672 108.800 0.157 0.000 2.377 117 G HA2 0.605 4.537 3.960 -0.046 0.000 0.299 117 G HA3 0.605 4.537 3.960 -0.046 0.000 0.299 117 G C -1.337 173.648 174.900 0.142 0.000 1.150 117 G CA -0.366 44.842 45.100 0.180 0.000 0.847 117 G HN 0.461 nan 8.290 nan 0.000 0.501 118 L N 2.276 123.588 121.223 0.148 0.000 2.349 118 L HA 0.639 4.951 4.340 -0.046 0.000 0.278 118 L C 0.447 177.434 176.870 0.195 0.000 0.996 118 L CA -0.485 54.410 54.840 0.091 0.000 0.825 118 L CB 1.999 44.021 42.059 -0.061 0.000 1.243 118 L HN 0.630 nan 8.230 nan 0.000 0.412 119 T N 2.188 116.820 114.554 0.129 0.000 2.829 119 T HA 0.754 5.076 4.350 -0.046 0.000 0.282 119 T C -0.662 174.137 174.700 0.164 0.000 0.990 119 T CA -0.725 61.508 62.100 0.223 0.000 1.028 119 T CB 1.602 70.606 68.868 0.227 0.000 0.951 119 T HN 0.572 nan 8.240 nan 0.000 0.460 120 V N 3.611 123.605 119.914 0.134 0.000 2.851 120 V HA 0.677 4.769 4.120 -0.046 0.000 0.307 120 V C -1.926 174.162 176.094 -0.011 0.000 1.129 120 V CA -1.148 61.172 62.300 0.033 0.000 0.932 120 V CB 1.817 33.471 31.823 -0.281 0.000 1.024 120 V HN 0.915 nan 8.190 nan 0.000 0.426 121 F N 4.645 124.610 119.950 0.025 0.000 2.436 121 F HA 0.834 5.333 4.527 -0.046 0.000 0.340 121 F C 0.560 176.370 175.800 0.017 0.000 1.113 121 F CA -0.251 57.783 58.000 0.057 0.000 1.022 121 F CB 2.145 41.130 39.000 -0.025 0.000 1.128 121 F HN 0.645 nan 8.300 nan 0.000 0.466 122 A N 5.489 128.411 122.820 0.171 0.000 2.855 122 A HA 0.708 5.000 4.320 -0.046 0.000 0.313 122 A C -0.905 176.774 177.584 0.159 0.000 1.173 122 A CA -0.288 51.850 52.037 0.169 0.000 0.753 122 A CB -0.208 18.863 19.000 0.117 0.000 1.200 122 A HN 0.694 nan 8.150 nan 0.000 0.442 123 I N 2.022 122.683 120.570 0.151 0.000 2.493 123 I HA 0.415 4.557 4.170 -0.046 0.000 0.298 123 I C 0.626 176.823 176.117 0.133 0.000 0.998 123 I CA -0.590 60.778 61.300 0.113 0.000 1.137 123 I CB 1.851 39.900 38.000 0.082 0.000 1.310 123 I HN 0.847 nan 8.210 nan 0.000 0.445 124 K N 2.939 123.404 120.400 0.109 0.000 1.791 124 K HA -0.248 4.044 4.320 -0.046 0.000 0.140 124 K C 0.817 177.511 176.600 0.156 0.000 1.312 124 K CA 1.029 57.385 56.287 0.116 0.000 0.382 124 K CB -0.868 31.701 32.500 0.114 0.000 0.635 124 K HN 0.462 nan 8.250 nan 0.000 0.838 125 K N 0.747 121.270 120.400 0.205 0.000 2.362 125 K HA -0.052 4.240 4.320 -0.046 0.000 0.200 125 K C 1.966 178.634 176.600 0.113 0.000 1.046 125 K CA 1.589 57.949 56.287 0.123 0.000 0.952 125 K CB -0.278 32.266 32.500 0.074 0.000 0.753 125 K HN 0.423 nan 8.250 nan 0.000 0.466 126 Y N 0.977 121.337 120.300 0.100 0.000 2.616 126 Y HA -0.138 4.383 4.550 -0.048 0.000 0.296 126 Y C 2.042 178.044 175.900 0.170 0.000 1.154 126 Y CA 0.084 58.332 58.100 0.247 0.000 1.325 126 Y CB -0.240 38.399 38.460 0.298 0.000 1.007 126 Y HN -0.138 nan 8.280 nan 0.000 0.542 127 V N -2.414 117.612 119.914 0.187 0.000 2.568 127 V HA -0.271 3.821 4.120 -0.046 0.000 0.253 127 V C 2.223 178.327 176.094 0.017 0.000 1.072 127 V CA 1.563 63.920 62.300 0.095 0.000 1.084 127 V CB -1.278 30.577 31.823 0.052 0.000 0.676 127 V HN 0.320 nan 8.190 nan 0.000 0.469 128 A N -0.100 122.654 122.820 -0.110 0.000 2.070 128 A HA 0.014 4.306 4.320 -0.046 0.000 0.220 128 A C 1.867 179.296 177.584 -0.258 0.000 1.159 128 A CA 1.693 53.586 52.037 -0.241 0.000 0.656 128 A CB -0.915 17.845 19.000 -0.400 0.000 0.800 128 A HN 0.627 nan 8.150 nan 0.000 0.453 129 F N -0.685 119.259 119.950 -0.010 0.000 2.710 129 F HA 0.125 4.625 4.527 -0.044 0.000 0.298 129 F C 1.779 177.622 175.800 0.071 0.000 1.137 129 F CA 0.193 58.202 58.000 0.015 0.000 1.444 129 F CB -0.124 38.879 39.000 0.005 0.000 1.111 129 F HN 0.112 nan 8.300 nan 0.000 0.580 130 L N -0.051 121.288 121.223 0.193 0.000 2.093 130 L HA -0.192 4.120 4.340 -0.046 0.000 0.208 130 L C 2.557 179.533 176.870 0.176 0.000 1.085 130 L CA 1.049 55.988 54.840 0.165 0.000 0.755 130 L CB -0.400 41.703 42.059 0.073 0.000 0.904 130 L HN 0.013 nan 8.230 nan 0.000 0.435 131 K N 0.827 121.293 120.400 0.111 0.000 2.009 131 K HA -0.233 4.059 4.320 -0.046 0.000 0.210 131 K C 1.956 178.625 176.600 0.114 0.000 1.049 131 K CA 1.750 58.085 56.287 0.080 0.000 0.929 131 K CB -0.585 31.939 32.500 0.041 0.000 0.714 131 K HN 0.062 nan 8.250 nan 0.000 0.440 132 L N 0.185 121.497 121.223 0.148 0.000 2.093 132 L HA 0.042 4.354 4.340 -0.046 0.000 0.208 132 L C 2.108 179.108 176.870 0.217 0.000 1.085 132 L CA 1.524 56.460 54.840 0.160 0.000 0.755 132 L CB -0.711 41.444 42.059 0.160 0.000 0.904 132 L HN 0.345 nan 8.230 nan 0.000 0.435 133 F N -0.415 119.616 119.950 0.136 0.000 2.095 133 F HA -0.249 4.249 4.527 -0.048 0.000 0.298 133 F C 1.998 177.901 175.800 0.170 0.000 1.104 133 F CA 1.995 60.104 58.000 0.182 0.000 1.232 133 F CB -0.179 38.912 39.000 0.152 0.000 0.987 133 F HN 0.040 nan 8.300 nan 0.000 0.475 134 L N -0.149 121.208 121.223 0.222 0.000 2.109 134 L HA -0.122 4.190 4.340 -0.046 0.000 0.207 134 L C 2.507 179.331 176.870 -0.076 0.000 1.086 134 L CA 0.903 55.719 54.840 -0.040 0.000 0.760 134 L CB -0.753 41.245 42.059 -0.102 0.000 0.910 134 L HN 0.089 nan 8.230 nan 0.000 0.437 135 E N 0.085 120.286 120.200 0.001 0.000 2.077 135 E HA -0.202 4.120 4.350 -0.046 0.000 0.193 135 E C 2.247 178.853 176.600 0.010 0.000 0.989 135 E CA 2.069 58.470 56.400 0.002 0.000 0.800 135 E CB -0.357 29.359 29.700 0.027 0.000 0.746 135 E HN 0.586 nan 8.360 nan 0.000 0.452 136 T N -1.013 113.581 114.554 0.067 0.000 2.904 136 T HA 0.111 4.433 4.350 -0.046 0.000 0.267 136 T C 2.108 176.845 174.700 0.062 0.000 1.059 136 T CA 1.040 63.233 62.100 0.155 0.000 1.137 136 T CB -0.079 68.970 68.868 0.302 0.000 0.879 136 T HN 0.121 nan 8.240 nan 0.000 0.467 137 A N 1.931 124.678 122.820 -0.121 0.000 1.933 137 A HA -0.081 4.212 4.320 -0.046 0.000 0.218 137 A C 2.432 179.906 177.584 -0.184 0.000 1.175 137 A CA 1.342 53.080 52.037 -0.498 0.000 0.628 137 A CB -0.548 18.176 19.000 -0.461 0.000 0.814 137 A HN 0.427 nan 8.150 nan 0.000 0.444 138 E N 0.252 120.415 120.200 -0.061 0.000 2.153 138 E HA -0.142 4.181 4.350 -0.046 0.000 0.194 138 E C 1.774 178.312 176.600 -0.104 0.000 0.988 138 E CA 1.056 57.442 56.400 -0.023 0.000 0.811 138 E CB -0.191 29.501 29.700 -0.013 0.000 0.746 138 E HN 0.643 nan 8.360 nan 0.000 0.466 139 K N -0.556 119.733 120.400 -0.186 0.000 2.305 139 K HA -0.016 4.276 4.320 -0.046 0.000 0.199 139 K C 1.323 177.613 176.600 -0.517 0.000 1.047 139 K CA 0.692 56.750 56.287 -0.381 0.000 0.976 139 K CB 0.288 32.464 32.500 -0.541 0.000 0.765 139 K HN 0.214 nan 8.250 nan 0.000 0.474 140 H N -2.218 116.798 119.070 -0.090 0.000 3.643 140 H HA 0.100 4.629 4.556 -0.045 0.000 0.256 140 H C -0.654 174.534 175.328 -0.234 0.000 1.107 140 H CA -0.335 55.656 56.048 -0.096 0.000 1.175 140 H CB 0.449 30.223 29.762 0.021 0.000 1.519 140 H HN -0.032 nan 8.280 nan 0.000 0.565 141 F N 3.480 123.158 119.950 -0.454 0.000 2.361 141 F HA 0.302 4.800 4.527 -0.048 0.000 0.364 141 F C 0.623 176.216 175.800 -0.344 0.000 1.120 141 F CA -0.704 56.957 58.000 -0.566 0.000 1.102 141 F CB 0.451 38.893 39.000 -0.931 0.000 1.183 141 F HN -0.054 nan 8.300 nan 0.000 0.476 142 M N 4.862 123.979 119.600 -0.806 0.000 2.393 142 M HA -0.179 4.273 4.480 -0.046 0.000 0.201 142 M C -0.604 175.571 176.300 -0.209 0.000 0.403 142 M CA 0.327 55.255 55.300 -0.620 0.000 0.471 142 M CB -2.857 29.191 32.600 -0.920 0.000 1.669 142 M HN 0.178 nan 8.290 nan 0.000 0.864 143 V N 0.407 120.239 119.914 -0.138 0.000 2.585 143 V HA 0.405 4.497 4.120 -0.046 0.000 0.296 143 V C 1.699 177.767 176.094 -0.044 0.000 1.035 143 V CA 1.554 63.814 62.300 -0.067 0.000 1.084 143 V CB 0.875 32.671 31.823 -0.045 0.000 0.953 143 V HN 0.949 nan 8.190 nan 0.000 0.483 144 G N 3.318 112.058 108.800 -0.101 0.000 2.213 144 G HA2 -0.168 3.764 3.960 -0.046 0.000 0.226 144 G HA3 -0.168 3.764 3.960 -0.046 0.000 0.226 144 G C 0.162 174.831 174.900 -0.384 0.000 0.992 144 G CA -0.020 44.950 45.100 -0.217 0.000 0.632 144 G HN 0.710 nan 8.290 nan 0.000 0.511 145 H N 0.183 119.194 119.070 -0.100 0.000 2.651 145 H HA 0.524 5.053 4.556 -0.046 0.000 0.353 145 H C 0.404 175.677 175.328 -0.092 0.000 1.178 145 H CA -0.723 55.270 56.048 -0.092 0.000 1.224 145 H CB 0.958 30.633 29.762 -0.145 0.000 1.702 145 H HN 0.162 nan 8.280 nan 0.000 0.550 146 R N 0.880 121.422 120.500 0.070 0.000 2.401 146 R HA 0.329 4.641 4.340 -0.046 0.000 0.299 146 R C -0.732 175.565 176.300 -0.006 0.000 1.064 146 R CA -0.249 55.863 56.100 0.019 0.000 1.000 146 R CB 0.502 30.829 30.300 0.046 0.000 0.973 146 R HN 0.159 nan 8.270 nan 0.000 0.438 147 V N 2.799 122.671 119.914 -0.069 0.000 2.709 147 V HA 0.228 4.320 4.120 -0.046 0.000 0.308 147 V C -0.866 175.126 176.094 -0.171 0.000 1.062 147 V CA -0.802 61.418 62.300 -0.134 0.000 0.901 147 V CB 1.882 33.550 31.823 -0.259 0.000 1.003 147 V HN 0.783 nan 8.190 nan 0.000 0.425 148 H N 3.343 122.262 119.070 -0.252 0.000 2.800 148 H HA 0.548 5.076 4.556 -0.047 0.000 0.322 148 H C -1.443 173.615 175.328 -0.451 0.000 0.979 148 H CA -0.544 55.302 56.048 -0.337 0.000 1.277 148 H CB 0.944 30.541 29.762 -0.275 0.000 1.484 148 H HN 0.628 nan 8.280 nan 0.000 0.512 149 Y N 3.950 124.218 120.300 -0.053 0.000 2.304 149 Y HA 0.143 4.664 4.550 -0.047 0.000 0.328 149 Y C -0.635 175.132 175.900 -0.221 0.000 1.123 149 Y CA -0.329 57.733 58.100 -0.063 0.000 1.218 149 Y CB 0.674 39.127 38.460 -0.011 0.000 1.207 149 Y HN 0.575 nan 8.280 nan 0.000 0.495 150 Y N 1.875 122.287 120.300 0.188 0.000 2.388 150 Y HA 0.469 4.991 4.550 -0.047 0.000 0.328 150 Y C -0.664 175.126 175.900 -0.183 0.000 0.963 150 Y CA -1.042 57.034 58.100 -0.040 0.000 1.240 150 Y CB 1.155 39.609 38.460 -0.009 0.000 1.118 150 Y HN 0.241 nan 8.280 nan 0.000 0.484 151 V N 5.311 125.133 119.914 -0.152 0.000 2.350 151 V HA 0.293 4.386 4.120 -0.046 0.000 0.276 151 V C -0.539 175.347 176.094 -0.347 0.000 1.028 151 V CA -0.836 61.362 62.300 -0.169 0.000 0.860 151 V CB 0.230 31.997 31.823 -0.093 0.000 0.990 151 V HN 0.493 nan 8.190 nan 0.000 0.453 152 F N 3.315 123.069 119.950 -0.326 0.000 2.405 152 F HA 0.633 5.132 4.527 -0.046 0.000 0.355 152 F C 0.591 176.284 175.800 -0.179 0.000 1.121 152 F CA -0.033 57.753 58.000 -0.357 0.000 1.112 152 F CB 1.794 40.275 39.000 -0.866 0.000 1.126 152 F HN 0.452 nan 8.300 nan 0.000 0.481 153 T N 1.200 115.783 114.554 0.047 0.000 2.889 153 T HA 0.188 4.510 4.350 -0.046 0.000 0.315 153 T C 0.002 174.731 174.700 0.048 0.000 1.291 153 T CA -0.771 61.364 62.100 0.057 0.000 1.028 153 T CB 1.169 70.051 68.868 0.023 0.000 1.235 153 T HN 0.629 nan 8.240 nan 0.000 0.491 154 D N 1.882 122.314 120.400 0.053 0.000 2.340 154 D HA 0.057 4.669 4.640 -0.046 0.000 0.220 154 D C 0.286 176.598 176.300 0.021 0.000 1.039 154 D CA 0.308 54.328 54.000 0.034 0.000 0.866 154 D CB 0.268 41.091 40.800 0.038 0.000 0.913 154 D HN 0.579 nan 8.370 nan 0.000 0.523 155 Q N 0.192 120.004 119.800 0.020 0.000 3.300 155 Q HA 0.253 4.565 4.340 -0.046 0.000 0.271 155 Q C -2.196 173.806 176.000 0.002 0.000 0.926 155 Q CA -1.538 54.272 55.803 0.012 0.000 0.788 155 Q CB 2.104 30.852 28.738 0.018 0.000 1.385 155 Q HN -0.043 nan 8.270 nan 0.000 0.424 156 P HA -0.208 nan 4.420 nan 0.000 0.218 156 P C 0.965 178.256 177.300 -0.014 0.000 1.148 156 P CA 1.226 64.316 63.100 -0.017 0.000 0.822 156 P CB 0.334 32.021 31.700 -0.021 0.000 0.784 157 A N -0.454 122.360 122.820 -0.010 0.000 2.168 157 A HA 0.142 4.434 4.320 -0.046 0.000 0.215 157 A C 2.074 179.653 177.584 -0.009 0.000 1.152 157 A CA 1.301 53.331 52.037 -0.010 0.000 0.716 157 A CB -1.118 17.877 19.000 -0.008 0.000 0.794 157 A HN 0.199 nan 8.150 nan 0.000 0.465 158 A N -0.558 122.259 122.820 -0.006 0.000 2.251 158 A HA 0.414 4.707 4.320 -0.046 0.000 0.209 158 A C 0.709 178.289 177.584 -0.006 0.000 1.187 158 A CA 0.049 52.083 52.037 -0.005 0.000 0.823 158 A CB -0.292 18.708 19.000 0.001 0.000 0.846 158 A HN 0.199 nan 8.150 nan 0.000 0.486 159 V N 3.496 123.404 119.914 -0.010 0.000 2.521 159 V HA 0.148 4.240 4.120 -0.046 0.000 0.286 159 V C -1.744 174.341 176.094 -0.016 0.000 1.034 159 V CA -1.222 61.070 62.300 -0.014 0.000 1.045 159 V CB 0.468 32.276 31.823 -0.025 0.000 0.974 159 V HN 0.409 nan 8.190 nan 0.000 0.480 160 P HA 0.244 nan 4.420 nan 0.000 0.274 160 P C -0.608 176.678 177.300 -0.022 0.000 1.231 160 P CA -0.598 62.494 63.100 -0.014 0.000 0.790 160 P CB 0.718 32.415 31.700 -0.005 0.000 0.951 161 R N 1.019 121.507 120.500 -0.020 0.000 2.242 161 R HA 0.362 4.674 4.340 -0.046 0.000 0.334 161 R C -0.508 175.777 176.300 -0.025 0.000 1.071 161 R CA -0.464 55.623 56.100 -0.023 0.000 0.922 161 R CB 0.224 30.514 30.300 -0.018 0.000 1.023 161 R HN 0.286 nan 8.270 nan 0.000 0.458 162 V N 3.040 122.933 119.914 -0.036 0.000 2.495 162 V HA 0.182 4.274 4.120 -0.046 0.000 0.298 162 V C 0.314 176.388 176.094 -0.034 0.000 1.031 162 V CA -0.775 61.502 62.300 -0.039 0.000 0.871 162 V CB 2.142 33.926 31.823 -0.066 0.000 0.988 162 V HN 0.703 nan 8.190 nan 0.000 0.432 163 T N 6.735 121.276 114.554 -0.023 0.000 2.851 163 T HA 0.512 4.834 4.350 -0.046 0.000 0.298 163 T C -0.143 174.552 174.700 -0.008 0.000 0.977 163 T CA -0.008 62.082 62.100 -0.016 0.000 1.126 163 T CB 0.210 69.070 68.868 -0.013 0.000 0.916 163 T HN 0.340 nan 8.240 nan 0.000 0.529 164 L N 2.286 123.511 121.223 0.002 0.000 2.331 164 L HA 0.613 4.925 4.340 -0.046 0.000 0.275 164 L C 1.260 178.137 176.870 0.012 0.000 1.022 164 L CA -1.217 53.639 54.840 0.028 0.000 0.812 164 L CB 1.176 43.270 42.059 0.058 0.000 1.257 164 L HN 0.717 nan 8.230 nan 0.000 0.435 165 G N 0.251 109.059 108.800 0.013 0.000 2.699 165 G HA2 0.152 4.084 3.960 -0.046 0.000 0.246 165 G HA3 0.152 4.084 3.960 -0.046 0.000 0.246 165 G C 0.035 174.926 174.900 -0.014 0.000 1.219 165 G CA -0.217 44.879 45.100 -0.007 0.000 0.866 165 G HN 0.537 nan 8.290 nan 0.000 0.572 166 T N -1.043 113.497 114.554 -0.023 0.000 2.932 166 T HA 0.393 4.715 4.350 -0.046 0.000 0.312 166 T C 1.631 176.310 174.700 -0.035 0.000 1.071 166 T CA 1.732 63.816 62.100 -0.027 0.000 1.128 166 T CB 0.022 68.874 68.868 -0.027 0.000 0.984 166 T HN 2.059 nan 8.240 nan 0.000 0.549 167 G N 3.705 112.483 108.800 -0.037 0.000 2.159 167 G HA2 -0.217 3.715 3.960 -0.046 0.000 0.256 167 G HA3 -0.217 3.715 3.960 -0.046 0.000 0.256 167 G C 0.074 174.938 174.900 -0.058 0.000 0.977 167 G CA 0.357 45.432 45.100 -0.042 0.000 0.652 167 G HN 0.862 nan 8.290 nan 0.000 0.531 168 R N 0.071 120.534 120.500 -0.061 0.000 2.621 168 R HA 0.653 4.965 4.340 -0.046 0.000 0.292 168 R C 0.011 176.259 176.300 -0.088 0.000 0.969 168 R CA -0.652 55.400 56.100 -0.079 0.000 0.887 168 R CB 1.566 31.854 30.300 -0.020 0.000 1.180 168 R HN 0.570 nan 8.270 nan 0.000 0.450 169 Q N 2.387 122.084 119.800 -0.171 0.000 2.456 169 Q HA 0.636 4.948 4.340 -0.046 0.000 0.284 169 Q C -1.613 174.290 176.000 -0.162 0.000 1.061 169 Q CA -1.089 54.579 55.803 -0.226 0.000 0.799 169 Q CB 2.459 30.936 28.738 -0.435 0.000 1.445 169 Q HN 0.522 nan 8.270 nan 0.000 0.411 170 L N 0.886 122.054 121.223 -0.092 0.000 2.410 170 L HA 0.669 4.981 4.340 -0.046 0.000 0.270 170 L C -1.505 175.351 176.870 -0.023 0.000 0.983 170 L CA -0.307 54.547 54.840 0.024 0.000 0.822 170 L CB 2.525 44.609 42.059 0.043 0.000 1.285 170 L HN 0.824 nan 8.230 nan 0.000 0.409 171 S N 3.059 118.772 115.700 0.021 0.000 2.502 171 S HA 0.603 5.045 4.470 -0.046 0.000 0.304 171 S C -0.781 173.798 174.600 -0.035 0.000 1.097 171 S CA -0.529 57.694 58.200 0.037 0.000 1.045 171 S CB 2.007 65.306 63.200 0.164 0.000 1.019 171 S HN 0.370 nan 8.310 nan 0.000 0.481 172 V N 4.607 124.487 119.914 -0.057 0.000 2.407 172 V HA 0.433 4.525 4.120 -0.046 0.000 0.278 172 V C -0.526 175.482 176.094 -0.143 0.000 1.037 172 V CA -0.490 61.746 62.300 -0.107 0.000 0.900 172 V CB 0.839 32.621 31.823 -0.070 0.000 0.983 172 V HN 0.693 nan 8.190 nan 0.000 0.459 173 L N 4.605 125.670 121.223 -0.264 0.000 2.319 173 L HA 0.555 4.867 4.340 -0.046 0.000 0.281 173 L C 0.131 176.911 176.870 -0.149 0.000 1.005 173 L CA -0.335 54.346 54.840 -0.266 0.000 0.828 173 L CB 1.696 43.421 42.059 -0.557 0.000 1.227 173 L HN 0.628 nan 8.230 nan 0.000 0.415 174 E N 3.242 123.396 120.200 -0.077 0.000 2.313 174 E HA 0.467 4.789 4.350 -0.046 0.000 0.276 174 E C -0.829 175.761 176.600 -0.016 0.000 1.031 174 E CA -0.541 55.838 56.400 -0.036 0.000 0.857 174 E CB 1.497 31.176 29.700 -0.034 0.000 1.040 174 E HN 0.449 nan 8.360 nan 0.000 0.408 175 V N 1.438 121.363 119.914 0.017 0.000 3.126 175 V HA 0.620 4.713 4.120 -0.046 0.000 0.314 175 V C -0.349 175.748 176.094 0.005 0.000 1.138 175 V CA -1.246 61.060 62.300 0.010 0.000 1.034 175 V CB 1.581 33.454 31.823 0.082 0.000 1.075 175 V HN 0.813 nan 8.190 nan 0.000 0.442 176 R N 1.883 122.376 120.500 -0.011 0.000 2.531 176 R HA 0.794 5.106 4.340 -0.046 0.000 0.273 176 R C 0.225 176.534 176.300 0.016 0.000 1.070 176 R CA 0.121 56.220 56.100 -0.002 0.000 1.112 176 R CB 0.902 31.195 30.300 -0.012 0.000 1.049 176 R HN 1.192 nan 8.270 nan 0.000 0.508 187 R N 1.560 121.979 120.500 -0.135 0.000 2.377 187 R HA 0.057 4.369 4.340 -0.046 0.000 0.207 187 R C 1.633 177.760 176.300 -0.288 0.000 1.075 187 R CA 0.557 56.573 56.100 -0.140 0.000 1.035 187 R CB -0.249 30.001 30.300 -0.083 0.000 0.857 187 R HN 0.387 nan 8.270 nan 0.000 0.475 188 R N -0.006 120.199 120.500 -0.492 0.000 2.096 188 R HA -0.069 4.243 4.340 -0.046 0.000 0.235 188 R C 2.007 178.097 176.300 -0.349 0.000 1.127 188 R CA 1.106 56.706 56.100 -0.835 0.000 0.968 188 R CB -0.122 29.571 30.300 -1.012 0.000 0.861 188 R HN 0.163 nan 8.270 nan 0.000 0.440 189 M N 0.446 119.924 119.600 -0.203 0.000 2.086 189 M HA -0.160 4.292 4.480 -0.046 0.000 0.261 189 M C 2.131 178.333 176.300 -0.164 0.000 1.067 189 M CA 1.562 56.794 55.300 -0.113 0.000 1.116 189 M CB -0.802 31.754 32.600 -0.073 0.000 1.348 189 M HN 0.193 nan 8.290 nan 0.000 0.407 190 E N 0.043 120.074 120.200 -0.281 0.000 2.077 190 E HA -0.244 4.078 4.350 -0.046 0.000 0.193 190 E C 2.015 178.515 176.600 -0.167 0.000 0.989 190 E CA 1.406 57.497 56.400 -0.514 0.000 0.800 190 E CB -0.045 29.265 29.700 -0.650 0.000 0.746 190 E HN 0.269 nan 8.360 nan 0.000 0.452 191 M N 0.556 120.134 119.600 -0.037 0.000 2.117 191 M HA -0.100 4.352 4.480 -0.046 0.000 0.262 191 M C 1.795 178.141 176.300 0.076 0.000 1.065 191 M CA 1.496 56.857 55.300 0.102 0.000 1.114 191 M CB -0.113 32.498 32.600 0.018 0.000 1.361 191 M HN 0.203 nan 8.290 nan 0.000 0.408 192 I N -0.657 119.945 120.570 0.054 0.000 2.315 192 I HA -0.242 3.900 4.170 -0.046 0.000 0.248 192 I C 2.342 178.539 176.117 0.134 0.000 1.117 192 I CA 1.437 62.845 61.300 0.180 0.000 1.404 192 I CB -0.513 37.585 38.000 0.162 0.000 1.071 192 I HN 0.479 nan 8.210 nan 0.000 0.419 193 S N -0.759 114.947 115.700 0.010 0.000 2.406 193 S HA -0.113 4.329 4.470 -0.046 0.000 0.224 193 S C 1.663 176.216 174.600 -0.079 0.000 1.030 193 S CA 0.974 59.155 58.200 -0.031 0.000 0.958 193 S CB -0.038 63.117 63.200 -0.075 0.000 0.811 193 S HN 0.394 nan 8.310 nan 0.000 0.489 194 D N 0.238 120.550 120.400 -0.146 0.000 2.735 194 D HA 0.219 4.831 4.640 -0.046 0.000 0.267 194 D C 1.489 177.641 176.300 -0.248 0.000 1.081 194 D CA 0.305 54.153 54.000 -0.254 0.000 0.980 194 D CB -0.450 40.087 40.800 -0.439 0.000 1.129 194 D HN 0.293 nan 8.370 nan 0.000 0.459 195 F N 0.522 120.407 119.950 -0.108 0.000 2.216 195 F HA -0.046 4.452 4.527 -0.047 0.000 0.300 195 F C 2.367 178.069 175.800 -0.164 0.000 1.085 195 F CA 0.846 58.786 58.000 -0.099 0.000 1.326 195 F CB -0.090 38.877 39.000 -0.054 0.000 1.027 195 F HN 0.154 nan 8.300 nan 0.000 0.497 196 C N -1.151 118.100 119.300 -0.081 0.000 2.974 196 C HA 0.116 4.548 4.460 -0.046 0.000 0.282 196 C C 2.308 176.976 174.990 -0.537 0.000 1.292 196 C CA -0.750 57.979 59.018 -0.481 0.000 1.710 196 C CB -1.230 25.968 27.740 -0.903 0.000 2.036 196 C HN 0.464 nan 8.230 nan 0.000 0.629 197 E N 1.671 121.739 120.200 -0.220 0.000 2.033 197 E HA -0.247 4.076 4.350 -0.046 0.000 0.199 197 E C 2.208 178.747 176.600 -0.102 0.000 1.011 197 E CA 1.607 57.941 56.400 -0.109 0.000 0.815 197 E CB 0.051 29.705 29.700 -0.076 0.000 0.755 197 E HN 0.577 nan 8.360 nan 0.000 0.451 198 R N -0.240 120.192 120.500 -0.113 0.000 2.075 198 R HA -0.079 4.233 4.340 -0.046 0.000 0.232 198 R C 2.643 178.895 176.300 -0.080 0.000 1.126 198 R CA 1.277 57.334 56.100 -0.072 0.000 0.963 198 R CB -0.282 29.984 30.300 -0.058 0.000 0.858 198 R HN 0.113 nan 8.270 nan 0.000 0.435 199 R N 0.301 120.699 120.500 -0.170 0.000 2.083 199 R HA -0.160 4.152 4.340 -0.046 0.000 0.237 199 R C 1.745 178.005 176.300 -0.067 0.000 1.137 199 R CA 1.697 57.698 56.100 -0.166 0.000 0.951 199 R CB -0.190 29.925 30.300 -0.308 0.000 0.851 199 R HN 0.087 nan 8.270 nan 0.000 0.434 200 F N 0.783 120.660 119.950 -0.122 0.000 2.186 200 F HA -0.064 4.435 4.527 -0.046 0.000 0.299 200 F C 2.092 177.860 175.800 -0.053 0.000 1.090 200 F CA 0.732 58.653 58.000 -0.133 0.000 1.307 200 F CB -0.726 38.178 39.000 -0.160 0.000 1.019 200 F HN 0.019 nan 8.300 nan 0.000 0.489 201 L N -0.852 120.451 121.223 0.133 0.000 2.131 201 L HA -0.216 4.096 4.340 -0.046 0.000 0.210 201 L C 2.178 179.084 176.870 0.059 0.000 1.092 201 L CA 1.331 56.214 54.840 0.070 0.000 0.759 201 L CB -0.608 41.471 42.059 0.034 0.000 0.903 201 L HN 0.044 nan 8.230 nan 0.000 0.435 202 S N -1.345 114.392 115.700 0.063 0.000 2.501 202 S HA -0.014 4.428 4.470 -0.046 0.000 0.220 202 S C 1.536 176.191 174.600 0.091 0.000 0.997 202 S CA 0.419 58.655 58.200 0.060 0.000 0.919 202 S CB 0.162 63.389 63.200 0.045 0.000 0.778 202 S HN 0.458 nan 8.310 nan 0.000 0.523 203 E N 0.569 120.848 120.200 0.132 0.000 2.372 203 E HA 0.147 4.469 4.350 -0.046 0.000 0.201 203 E C 0.252 176.965 176.600 0.188 0.000 0.938 203 E CA 0.179 56.688 56.400 0.181 0.000 0.944 203 E CB 0.997 30.843 29.700 0.243 0.000 0.937 203 E HN 0.390 nan 8.360 nan 0.000 0.495 204 V N -1.947 118.062 119.914 0.158 0.000 3.130 204 V HA 0.349 4.441 4.120 -0.046 0.000 0.310 204 V C -0.294 175.832 176.094 0.054 0.000 1.158 204 V CA -0.847 61.531 62.300 0.131 0.000 1.029 204 V CB 2.252 34.167 31.823 0.153 0.000 1.057 204 V HN -0.186 nan 8.190 nan 0.000 0.436 205 D N -0.169 120.250 120.400 0.031 0.000 2.262 205 D HA 0.174 4.786 4.640 -0.046 0.000 0.212 205 D C -0.414 175.656 176.300 -0.383 0.000 0.964 205 D CA 1.649 55.558 54.000 -0.153 0.000 0.875 205 D CB 0.425 41.160 40.800 -0.108 0.000 0.996 205 D HN 0.644 nan 8.370 nan 0.000 0.497 206 Y N -0.266 120.063 120.300 0.048 0.000 2.545 206 Y HA 0.506 5.028 4.550 -0.046 0.000 0.348 206 Y C -0.196 175.707 175.900 0.004 0.000 1.002 206 Y CA -0.842 57.281 58.100 0.038 0.000 1.039 206 Y CB 2.120 40.610 38.460 0.049 0.000 1.271 206 Y HN -0.334 nan 8.280 nan 0.000 0.467 207 L N 2.512 123.815 121.223 0.133 0.000 2.365 207 L HA 0.765 5.077 4.340 -0.046 0.000 0.273 207 L C -1.275 175.616 176.870 0.036 0.000 1.000 207 L CA -1.095 53.736 54.840 -0.014 0.000 0.819 207 L CB 2.009 43.953 42.059 -0.190 0.000 1.284 207 L HN 0.338 nan 8.230 nan 0.000 0.418 208 V N 1.579 121.518 119.914 0.042 0.000 2.487 208 V HA 0.388 4.480 4.120 -0.046 0.000 0.298 208 V C -0.717 175.298 176.094 -0.131 0.000 1.028 208 V CA -0.556 61.789 62.300 0.076 0.000 0.860 208 V CB 1.859 33.884 31.823 0.335 0.000 0.991 208 V HN 0.813 nan 8.190 nan 0.000 0.427 209 C N 5.487 124.565 119.300 -0.371 0.000 2.301 209 C HA 0.824 5.256 4.460 -0.046 0.000 0.323 209 C C 0.105 174.870 174.990 -0.375 0.000 1.265 209 C CA -0.753 57.983 59.018 -0.470 0.000 1.503 209 C CB 0.575 27.708 27.740 -1.012 0.000 2.195 209 C HN 0.796 nan 8.230 nan 0.000 0.477 210 V N 0.002 119.833 119.914 -0.137 0.000 3.102 210 V HA 0.692 4.785 4.120 -0.046 0.000 0.312 210 V C -0.854 175.281 176.094 0.069 0.000 1.135 210 V CA -0.593 61.692 62.300 -0.025 0.000 1.022 210 V CB 1.688 33.462 31.823 -0.081 0.000 1.056 210 V HN 0.592 nan 8.190 nan 0.000 0.436 211 D N 0.667 121.139 120.400 0.119 0.000 2.362 211 D HA 0.333 4.945 4.640 -0.046 0.000 0.242 211 D C 0.622 176.905 176.300 -0.028 0.000 1.132 211 D CA 0.201 54.227 54.000 0.043 0.000 0.907 211 D CB 1.981 42.789 40.800 0.014 0.000 1.195 211 D HN 0.491 nan 8.370 nan 0.000 0.429 212 V N 1.357 121.193 119.914 -0.131 0.000 3.174 212 V HA -0.070 4.022 4.120 -0.046 0.000 0.254 212 V C 0.407 176.370 176.094 -0.219 0.000 1.120 212 V CA 0.651 62.778 62.300 -0.289 0.000 1.114 212 V CB -0.180 31.546 31.823 -0.163 0.000 0.756 212 V HN 0.564 nan 8.190 nan 0.000 0.467 213 D N 0.996 121.134 120.400 -0.436 0.000 3.032 213 D HA 0.129 4.742 4.640 -0.046 0.000 0.241 213 D C 0.068 176.057 176.300 -0.519 0.000 1.196 213 D CA 0.166 53.560 54.000 -1.011 0.000 0.927 213 D CB -0.008 40.096 40.800 -1.160 0.000 1.129 213 D HN 0.276 nan 8.370 nan 0.000 0.458 214 M N 0.617 120.059 119.600 -0.263 0.000 2.622 214 M HA 0.360 4.812 4.480 -0.046 0.000 0.276 214 M C -0.707 175.498 176.300 -0.158 0.000 1.265 214 M CA -0.520 54.551 55.300 -0.380 0.000 0.850 214 M CB 2.565 34.686 32.600 -0.799 0.000 1.720 214 M HN 0.205 nan 8.290 nan 0.000 0.465 215 E N 0.397 120.407 120.200 -0.317 0.000 2.356 215 E HA 0.685 5.007 4.350 -0.046 0.000 0.275 215 E C -1.770 174.754 176.600 -0.127 0.000 0.904 215 E CA -0.696 55.649 56.400 -0.091 0.000 0.757 215 E CB 1.911 31.626 29.700 0.025 0.000 1.232 215 E HN 0.330 nan 8.360 nan 0.000 0.442 216 F N 1.327 121.360 119.950 0.138 0.000 2.427 216 F HA 0.385 4.885 4.527 -0.044 0.000 0.352 216 F C 1.523 177.335 175.800 0.020 0.000 1.100 216 F CA -0.399 57.696 58.000 0.158 0.000 1.191 216 F CB 1.134 40.232 39.000 0.163 0.000 1.128 216 F HN 0.439 nan 8.300 nan 0.000 0.533 217 R N 0.365 120.851 120.500 -0.023 0.000 2.419 217 R HA 0.164 4.476 4.340 -0.046 0.000 0.235 217 R C -0.469 175.480 176.300 -0.584 0.000 0.899 217 R CA 0.064 56.043 56.100 -0.202 0.000 1.048 217 R CB 0.534 30.765 30.300 -0.114 0.000 1.182 217 R HN 0.593 nan 8.270 nan 0.000 0.544 218 D N -1.137 118.876 120.400 -0.644 0.000 2.692 218 D HA 0.019 4.631 4.640 -0.046 0.000 0.303 218 D C -1.429 174.787 176.300 -0.139 0.000 1.278 218 D CA -0.775 52.946 54.000 -0.465 0.000 0.852 218 D CB 0.980 41.695 40.800 -0.142 0.000 1.375 218 D HN -0.027 nan 8.370 nan 0.000 0.453 219 H N -0.086 118.996 119.070 0.021 0.000 3.167 219 H HA 0.312 4.840 4.556 -0.047 0.000 0.306 219 H C -0.813 174.588 175.328 0.121 0.000 0.965 219 H CA 0.800 56.926 56.048 0.130 0.000 1.408 219 H CB 0.230 30.072 29.762 0.133 0.000 1.406 219 H HN -0.072 nan 8.280 nan 0.000 0.576 220 V N 6.280 126.031 119.914 -0.271 0.000 2.380 220 V HA 0.518 4.610 4.120 -0.046 0.000 0.286 220 V C 0.698 176.461 176.094 -0.552 0.000 1.015 220 V CA 0.200 62.440 62.300 -0.100 0.000 0.834 220 V CB 1.217 33.270 31.823 0.383 0.000 1.009 220 V HN 1.036 nan 8.190 nan 0.000 0.428 221 G N 2.210 110.628 108.800 -0.636 0.000 3.243 221 G HA2 0.518 4.450 3.960 -0.046 0.000 0.248 221 G HA3 0.518 4.450 3.960 -0.046 0.000 0.248 221 G C 0.800 175.361 174.900 -0.565 0.000 1.267 221 G CA 0.214 44.938 45.100 -0.627 0.000 0.906 221 G HN 0.800 nan 8.290 nan 0.000 0.592 222 V N -0.431 119.114 119.914 -0.614 0.000 3.305 222 V HA 0.003 4.095 4.120 -0.046 0.000 0.269 222 V C 2.207 177.805 176.094 -0.826 0.000 1.157 222 V CA 2.107 63.831 62.300 -0.959 0.000 1.157 222 V CB -0.549 30.522 31.823 -1.254 0.000 0.772 222 V HN 0.737 nan 8.190 nan 0.000 0.498 223 E N 2.945 122.788 120.200 -0.595 0.000 2.267 223 E HA -0.270 4.053 4.350 -0.046 0.000 0.197 223 E C 1.982 178.177 176.600 -0.675 0.000 0.998 223 E CA 2.238 58.239 56.400 -0.666 0.000 0.830 223 E CB -0.686 28.285 29.700 -1.215 0.000 0.751 223 E HN 0.881 nan 8.360 nan 0.000 0.491 224 I N -1.483 118.632 120.570 -0.757 0.000 3.251 224 I HA 0.135 4.277 4.170 -0.046 0.000 0.277 224 I C 0.880 176.517 176.117 -0.800 0.000 1.268 224 I CA -0.173 60.567 61.300 -0.933 0.000 1.449 224 I CB -0.102 37.193 38.000 -1.175 0.000 1.083 224 I HN -0.149 nan 8.210 nan 0.000 0.464 225 L N 1.822 122.606 121.223 -0.732 0.000 2.371 225 L HA 0.464 4.776 4.340 -0.046 0.000 0.272 225 L C 0.224 176.934 176.870 -0.266 0.000 1.124 225 L CA 0.237 54.661 54.840 -0.693 0.000 0.816 225 L CB 1.132 42.367 42.059 -1.373 0.000 1.129 225 L HN 0.229 nan 8.230 nan 0.000 0.448 226 T N 1.641 116.196 114.554 0.002 0.000 2.717 226 T HA 0.207 4.529 4.350 -0.046 0.000 0.315 226 T C -2.398 172.528 174.700 0.376 0.000 1.746 226 T CA -0.648 61.587 62.100 0.224 0.000 1.001 226 T CB 1.324 70.275 68.868 0.139 0.000 1.673 226 T HN 0.197 nan 8.240 nan 0.000 0.498 227 P HA 0.150 nan 4.420 nan 0.000 0.216 227 P C -0.234 177.188 177.300 0.203 0.000 1.150 227 P CA 0.744 63.989 63.100 0.241 0.000 0.837 227 P CB 0.170 31.969 31.700 0.165 0.000 0.786 228 L N -1.164 120.176 121.223 0.194 0.000 2.562 228 L HA 0.482 4.794 4.340 -0.046 0.000 0.266 228 L C -1.464 175.505 176.870 0.165 0.000 0.949 228 L CA -1.212 53.701 54.840 0.122 0.000 0.879 228 L CB 0.944 43.062 42.059 0.098 0.000 1.278 228 L HN -0.155 nan 8.230 nan 0.000 0.404 229 F N 2.417 122.387 119.950 0.034 0.000 2.563 229 F HA 1.032 5.530 4.527 -0.049 0.000 0.316 229 F C 0.042 175.811 175.800 -0.051 0.000 1.076 229 F CA -0.542 57.437 58.000 -0.035 0.000 0.921 229 F CB 1.668 40.592 39.000 -0.127 0.000 1.209 229 F HN 0.614 nan 8.300 nan 0.000 0.462 230 G N 0.239 109.095 108.800 0.094 0.000 2.630 230 G HA2 0.622 4.554 3.960 -0.046 0.000 0.296 230 G HA3 0.622 4.554 3.960 -0.046 0.000 0.296 230 G C -1.762 173.270 174.900 0.219 0.000 1.285 230 G CA -1.108 44.005 45.100 0.022 0.000 0.958 230 G HN 0.764 nan 8.290 nan 0.000 0.479 231 T N 0.974 115.684 114.554 0.260 0.000 2.841 231 T HA 0.418 4.741 4.350 -0.046 0.000 0.283 231 T C 0.174 174.998 174.700 0.208 0.000 1.000 231 T CA -0.361 61.813 62.100 0.123 0.000 0.977 231 T CB 1.353 70.245 68.868 0.039 0.000 0.979 231 T HN 0.352 nan 8.240 nan 0.000 0.446 232 L N 3.935 125.191 121.223 0.054 0.000 2.534 232 L HA 0.125 4.437 4.340 -0.046 0.000 0.271 232 L C 1.176 178.174 176.870 0.214 0.000 1.178 232 L CA -0.451 54.428 54.840 0.065 0.000 0.907 232 L CB 0.018 42.056 42.059 -0.034 0.000 1.164 232 L HN 0.620 nan 8.230 nan 0.000 0.482 233 H N 7.254 126.448 119.070 0.207 0.000 2.964 233 H HA 0.038 4.564 4.556 -0.050 0.000 0.328 233 H C -1.668 173.852 175.328 0.321 0.000 1.030 233 H CA -1.428 54.793 56.048 0.288 0.000 1.445 233 H CB 1.510 31.548 29.762 0.460 0.000 1.449 233 H HN 0.407 nan 8.280 nan 0.000 0.581 234 P HA -0.041 nan 4.420 nan 0.000 0.229 234 P C 1.188 178.646 177.300 0.264 0.000 1.160 234 P CA 1.105 64.358 63.100 0.255 0.000 0.777 234 P CB 0.055 31.597 31.700 -0.263 0.000 0.814 235 G N -1.621 107.370 108.800 0.319 0.000 2.650 235 G HA2 -0.081 3.851 3.960 -0.046 0.000 0.214 235 G HA3 -0.081 3.851 3.960 -0.046 0.000 0.214 235 G C 0.721 175.321 174.900 -0.501 0.000 1.136 235 G CA 0.138 45.121 45.100 -0.195 0.000 0.789 235 G HN 0.220 nan 8.290 nan 0.000 0.536 236 F N -1.080 118.954 119.950 0.140 0.000 2.856 236 F HA 0.198 4.694 4.527 -0.051 0.000 0.338 236 F C 1.637 177.543 175.800 0.177 0.000 1.100 236 F CA -1.109 56.928 58.000 0.061 0.000 1.150 236 F CB 0.186 39.130 39.000 -0.093 0.000 1.101 236 F HN 0.228 nan 8.300 nan 0.000 0.548 237 Y N -1.056 119.454 120.300 0.350 0.000 2.421 237 Y HA 0.193 4.771 4.550 0.046 0.000 0.292 237 Y C 1.794 177.902 175.900 0.347 0.000 1.136 237 Y CA 1.082 59.394 58.100 0.352 0.000 1.255 237 Y CB -1.018 37.635 38.460 0.321 0.000 0.991 237 Y HN -0.015 nan 8.280 nan 0.000 0.552 238 G N -0.125 108.533 108.800 -0.238 0.000 3.233 238 G HA2 0.197 4.129 3.960 -0.046 0.000 0.234 238 G HA3 0.197 4.129 3.960 -0.046 0.000 0.234 238 G C -0.148 174.770 174.900 0.031 0.000 1.137 238 G CA -0.171 44.874 45.100 -0.091 0.000 0.763 238 G HN 0.262 nan 8.290 nan 0.000 0.549 239 S N 0.289 116.080 115.700 0.151 0.000 2.617 239 S HA 0.540 4.982 4.470 -0.046 0.000 0.283 239 S C 0.562 175.177 174.600 0.024 0.000 1.189 239 S CA -0.542 57.737 58.200 0.132 0.000 1.036 239 S CB 1.565 64.939 63.200 0.290 0.000 1.014 239 S HN 0.475 nan 8.310 nan 0.000 0.522 240 S N 1.371 116.988 115.700 -0.139 0.000 2.603 240 S HA 0.201 4.644 4.470 -0.046 0.000 0.268 240 S C 1.226 175.377 174.600 -0.748 0.000 1.317 240 S CA -0.731 57.291 58.200 -0.298 0.000 1.012 240 S CB 0.531 63.620 63.200 -0.185 0.000 0.926 240 S HN 0.810 nan 8.310 nan 0.000 0.539 241 R N 0.904 120.892 120.500 -0.854 0.000 2.127 241 R HA -0.112 4.200 4.340 -0.046 0.000 0.238 241 R C 1.184 177.037 176.300 -0.745 0.000 1.134 241 R CA 1.670 57.002 56.100 -1.280 0.000 0.975 241 R CB -0.755 29.239 30.300 -0.509 0.000 0.865 241 R HN 0.660 nan 8.270 nan 0.000 0.447 242 E N 1.518 121.480 120.200 -0.397 0.000 2.204 242 E HA -0.111 4.211 4.350 -0.046 0.000 0.195 242 E C 1.895 178.382 176.600 -0.187 0.000 0.990 242 E CA 1.548 57.822 56.400 -0.210 0.000 0.821 242 E CB -0.152 29.472 29.700 -0.127 0.000 0.750 242 E HN 0.570 nan 8.360 nan 0.000 0.477 243 A N 0.308 122.986 122.820 -0.236 0.000 2.178 243 A HA 0.076 4.368 4.320 -0.046 0.000 0.211 243 A C 0.054 177.625 177.584 -0.022 0.000 1.157 243 A CA -0.178 51.812 52.037 -0.079 0.000 0.780 243 A CB -0.209 18.785 19.000 -0.012 0.000 0.828 243 A HN 0.053 nan 8.150 nan 0.000 0.476 244 F N 1.363 121.095 119.950 -0.363 0.000 2.572 244 F HA 0.141 4.629 4.527 -0.065 0.000 0.370 244 F C 1.698 177.036 175.800 -0.769 0.000 1.103 244 F CA 0.267 57.735 58.000 -0.887 0.000 1.286 244 F CB 0.143 38.435 39.000 -1.179 0.000 1.105 244 F HN 0.123 nan 8.300 nan 0.000 0.583 245 T N 0.954 114.982 114.554 -0.877 0.000 3.467 245 T HA 0.168 4.490 4.350 -0.046 0.000 0.232 245 T C 0.013 174.770 174.700 0.094 0.000 0.876 245 T CA -0.464 61.465 62.100 -0.286 0.000 0.939 245 T CB -1.401 67.369 68.868 -0.163 0.000 1.165 245 T HN 0.154 nan 8.240 nan 0.000 0.615 246 Y N 1.439 121.826 120.300 0.144 0.000 2.511 246 Y HA 0.341 4.873 4.550 -0.030 0.000 0.347 246 Y C 1.009 176.986 175.900 0.127 0.000 1.257 246 Y CA -1.454 56.762 58.100 0.193 0.000 1.469 246 Y CB 0.201 38.737 38.460 0.127 0.000 1.353 246 Y HN 0.319 nan 8.280 nan 0.000 0.617 247 E N 1.515 121.868 120.200 0.255 0.000 2.417 247 E HA 0.041 4.363 4.350 -0.046 0.000 0.261 247 E C 0.085 176.807 176.600 0.204 0.000 1.000 247 E CA 0.131 56.618 56.400 0.145 0.000 0.919 247 E CB 0.434 30.158 29.700 0.040 0.000 0.955 247 E HN 0.390 nan 8.360 nan 0.000 0.455 248 R N 3.703 124.330 120.500 0.211 0.000 2.437 248 R HA 0.195 4.507 4.340 -0.046 0.000 0.257 248 R C -0.091 176.398 176.300 0.314 0.000 0.927 248 R CA -0.042 56.240 56.100 0.303 0.000 1.078 248 R CB 0.114 30.530 30.300 0.193 0.000 1.161 248 R HN 0.390 nan 8.270 nan 0.000 0.529 249 R N 1.509 122.103 120.500 0.156 0.000 2.234 249 R HA 0.185 4.497 4.340 -0.046 0.000 0.324 249 R C -1.717 174.440 176.300 -0.238 0.000 1.054 249 R CA -1.668 54.410 56.100 -0.036 0.000 0.912 249 R CB 0.817 31.096 30.300 -0.035 0.000 1.030 249 R HN -0.191 nan 8.270 nan 0.000 0.455 250 P HA -0.147 nan 4.420 nan 0.000 0.223 250 P C 0.463 177.549 177.300 -0.358 0.000 1.144 250 P CA 0.995 63.513 63.100 -0.970 0.000 0.783 250 P CB 0.368 31.593 31.700 -0.791 0.000 0.771 251 Q N -1.055 118.620 119.800 -0.207 0.000 2.369 251 Q HA 0.006 4.319 4.340 -0.046 0.000 0.206 251 Q C 0.970 176.942 176.000 -0.048 0.000 0.963 251 Q CA 0.607 56.348 55.803 -0.103 0.000 0.894 251 Q CB -0.485 28.207 28.738 -0.077 0.000 0.965 251 Q HN 0.120 nan 8.270 nan 0.000 0.475 252 S N -0.426 115.258 115.700 -0.027 0.000 2.541 252 S HA 0.102 4.545 4.470 -0.046 0.000 0.283 252 S C 0.814 175.452 174.600 0.063 0.000 1.196 252 S CA -0.705 57.510 58.200 0.025 0.000 1.062 252 S CB 0.898 64.108 63.200 0.017 0.000 1.009 252 S HN 0.059 nan 8.310 nan 0.000 0.502 253 Q N 2.789 122.643 119.800 0.090 0.000 2.297 253 Q HA -0.060 4.252 4.340 -0.046 0.000 0.208 253 Q C 1.855 177.905 176.000 0.082 0.000 0.981 253 Q CA 1.538 57.408 55.803 0.112 0.000 0.876 253 Q CB -0.679 28.154 28.738 0.159 0.000 0.921 253 Q HN 0.802 nan 8.270 nan 0.000 0.446 254 A N -0.335 122.467 122.820 -0.030 0.000 2.251 254 A HA -0.033 4.259 4.320 -0.046 0.000 0.209 254 A C 0.356 177.907 177.584 -0.055 0.000 1.187 254 A CA -0.467 51.465 52.037 -0.176 0.000 0.823 254 A CB -0.483 18.171 19.000 -0.576 0.000 0.846 254 A HN 0.279 nan 8.150 nan 0.000 0.486 255 Y N 0.904 121.150 120.300 -0.090 0.000 2.805 255 Y HA 0.262 4.786 4.550 -0.045 0.000 0.331 255 Y C -0.306 175.545 175.900 -0.081 0.000 1.241 255 Y CA -0.068 57.996 58.100 -0.060 0.000 1.546 255 Y CB -0.087 38.351 38.460 -0.037 0.000 1.248 255 Y HN 0.220 nan 8.280 nan 0.000 0.559 256 I N 9.552 129.748 120.570 -0.623 0.000 2.478 256 I HA 0.300 4.442 4.170 -0.046 0.000 0.287 256 I C -2.345 173.327 176.117 -0.741 0.000 1.042 256 I CA -2.315 58.569 61.300 -0.693 0.000 1.067 256 I CB 1.947 39.600 38.000 -0.579 0.000 1.233 256 I HN 0.512 nan 8.210 nan 0.000 0.431 257 P HA 0.074 nan 4.420 nan 0.000 0.270 257 P C 0.359 177.603 177.300 -0.093 0.000 1.223 257 P CA -0.394 62.498 63.100 -0.347 0.000 0.785 257 P CB 0.692 32.282 31.700 -0.183 0.000 0.923 258 K N 1.494 121.893 120.400 -0.002 0.000 2.211 258 K HA -0.141 4.151 4.320 -0.046 0.000 0.204 258 K C 0.804 177.402 176.600 -0.004 0.000 1.047 258 K CA 1.553 57.849 56.287 0.016 0.000 0.935 258 K CB -0.653 31.857 32.500 0.018 0.000 0.728 258 K HN 0.618 nan 8.250 nan 0.000 0.452 259 D N 0.028 120.421 120.400 -0.012 0.000 2.325 259 D HA 0.012 4.625 4.640 -0.046 0.000 0.225 259 D C -0.042 176.250 176.300 -0.014 0.000 1.096 259 D CA 0.026 54.016 54.000 -0.016 0.000 0.844 259 D CB -0.014 40.778 40.800 -0.013 0.000 0.925 259 D HN 0.109 nan 8.370 nan 0.000 0.513 260 E N -0.552 119.645 120.200 -0.006 0.000 2.299 260 E HA 0.655 4.977 4.350 -0.046 0.000 0.265 260 E C -0.360 176.306 176.600 0.111 0.000 0.911 260 E CA -1.204 55.195 56.400 -0.002 0.000 0.789 260 E CB 2.190 31.840 29.700 -0.083 0.000 1.246 260 E HN 0.188 nan 8.360 nan 0.000 0.427 261 G N 1.609 110.478 108.800 0.114 0.000 2.764 261 G HA2 -0.084 3.848 3.960 -0.046 0.000 0.678 261 G HA3 -0.084 3.848 3.960 -0.046 0.000 0.678 261 G C -0.578 174.463 174.900 0.234 0.000 1.341 261 G CA -0.693 44.590 45.100 0.304 0.000 0.836 261 G HN 0.515 nan 8.290 nan 0.000 0.632 262 D N 0.204 120.713 120.400 0.182 0.000 2.414 262 D HA 0.257 4.870 4.640 -0.046 0.000 0.237 262 D C 0.686 176.787 176.300 -0.331 0.000 0.975 262 D CA 1.275 55.205 54.000 -0.117 0.000 0.917 262 D CB 0.359 41.163 40.800 0.006 0.000 1.061 262 D HN 0.343 nan 8.370 nan 0.000 0.480 263 F N -1.239 118.828 119.950 0.195 0.000 2.643 263 F HA 0.322 4.813 4.527 -0.060 0.000 0.314 263 F C -0.946 174.430 175.800 -0.706 0.000 1.096 263 F CA -1.368 56.498 58.000 -0.224 0.000 0.953 263 F CB 1.791 40.480 39.000 -0.518 0.000 1.345 263 F HN -0.294 nan 8.300 nan 0.000 0.468 264 Y N 2.042 121.730 120.300 -1.020 0.000 2.434 264 Y HA 0.453 4.980 4.550 -0.039 0.000 0.341 264 Y C -1.193 174.484 175.900 -0.372 0.000 0.965 264 Y CA -1.008 56.553 58.100 -0.899 0.000 1.205 264 Y CB 0.132 37.733 38.460 -1.433 0.000 1.121 264 Y HN 0.367 nan 8.280 nan 0.000 0.507 265 Y N 3.236 123.336 120.300 -0.334 0.000 2.299 265 Y HA 0.490 5.020 4.550 -0.034 0.000 0.326 265 Y C 1.004 176.828 175.900 -0.127 0.000 1.164 265 Y CA -0.534 57.502 58.100 -0.108 0.000 1.234 265 Y CB 1.231 39.660 38.460 -0.050 0.000 1.219 265 Y HN 0.741 nan 8.280 nan 0.000 0.497 266 G N 0.359 109.324 108.800 0.274 0.000 2.372 266 G HA2 0.363 4.295 3.960 -0.046 0.000 0.283 266 G HA3 0.363 4.295 3.960 -0.046 0.000 0.283 266 G C 0.916 175.976 174.900 0.267 0.000 1.177 266 G CA -0.264 45.011 45.100 0.292 0.000 0.842 266 G HN 0.949 nan 8.290 nan 0.000 0.503 267 G N 1.096 110.040 108.800 0.241 0.000 2.498 267 G HA2 0.081 4.013 3.960 -0.046 0.000 0.219 267 G HA3 0.081 4.013 3.960 -0.046 0.000 0.219 267 G C 1.574 176.686 174.900 0.353 0.000 1.119 267 G CA 1.292 46.548 45.100 0.261 0.000 0.766 267 G HN 0.909 nan 8.290 nan 0.000 0.552 268 A N -0.838 122.163 122.820 0.303 0.000 2.208 268 A HA 0.505 4.798 4.320 -0.046 0.000 0.209 268 A C 0.155 177.980 177.584 0.403 0.000 1.161 268 A CA 0.158 52.362 52.037 0.279 0.000 0.782 268 A CB 0.026 19.133 19.000 0.179 0.000 0.816 268 A HN 0.330 nan 8.150 nan 0.000 0.477 269 F N 0.496 120.609 119.950 0.272 0.000 3.152 269 F HA 0.485 4.984 4.527 -0.046 0.000 0.367 269 F C -1.477 174.481 175.800 0.263 0.000 1.272 269 F CA -2.566 55.573 58.000 0.232 0.000 1.172 269 F CB 0.566 39.758 39.000 0.320 0.000 1.552 269 F HN 0.162 nan 8.300 nan 0.000 0.616 270 F N 2.348 122.516 119.950 0.362 0.000 2.664 270 F HA 1.044 5.542 4.527 -0.048 0.000 0.317 270 F C -0.250 175.198 175.800 -0.586 0.000 1.108 270 F CA -0.770 57.108 58.000 -0.204 0.000 0.957 270 F CB 1.703 40.580 39.000 -0.206 0.000 1.365 270 F HN 0.680 nan 8.300 nan 0.000 0.475 271 G N -0.943 107.145 108.800 -1.186 0.000 2.348 271 G HA2 0.673 4.605 3.960 -0.046 0.000 0.296 271 G HA3 0.673 4.605 3.960 -0.046 0.000 0.296 271 G C -0.874 173.646 174.900 -0.634 0.000 1.258 271 G CA 0.016 44.604 45.100 -0.854 0.000 0.868 271 G HN 2.115 nan 8.290 nan 0.000 0.488 272 G N -1.344 107.415 108.800 -0.067 0.000 2.352 272 G HA2 0.598 4.531 3.960 -0.046 0.000 0.283 272 G HA3 0.598 4.531 3.960 -0.046 0.000 0.283 272 G C 0.080 175.160 174.900 0.300 0.000 1.308 272 G CA 0.794 46.007 45.100 0.189 0.000 0.892 272 G HN 2.170 nan 8.290 nan 0.000 0.504 273 S N -0.710 115.124 115.700 0.223 0.000 2.576 273 S HA 0.342 4.784 4.470 -0.046 0.000 0.272 273 S C 1.648 176.230 174.600 -0.030 0.000 1.352 273 S CA 0.281 58.459 58.200 -0.036 0.000 1.021 273 S CB 1.434 64.578 63.200 -0.094 0.000 0.887 273 S HN 1.428 nan 8.310 nan 0.000 0.542 274 V N 1.997 121.862 119.914 -0.082 0.000 2.332 274 V HA -0.239 3.853 4.120 -0.046 0.000 0.248 274 V C 2.933 179.022 176.094 -0.007 0.000 1.055 274 V CA 2.431 64.714 62.300 -0.028 0.000 1.038 274 V CB -1.293 30.525 31.823 -0.008 0.000 0.651 274 V HN 1.030 nan 8.190 nan 0.000 0.450 275 Q N -0.414 119.376 119.800 -0.018 0.000 2.050 275 Q HA -0.244 4.068 4.340 -0.046 0.000 0.202 275 Q C 2.269 178.268 176.000 -0.003 0.000 0.980 275 Q CA 1.806 57.606 55.803 -0.006 0.000 0.840 275 Q CB -0.072 28.662 28.738 -0.008 0.000 0.898 275 Q HN 0.606 nan 8.270 nan 0.000 0.424 276 E N -0.225 119.979 120.200 0.006 0.000 2.150 276 E HA -0.109 4.213 4.350 -0.046 0.000 0.193 276 E C 2.125 178.708 176.600 -0.029 0.000 0.985 276 E CA 0.919 57.326 56.400 0.012 0.000 0.814 276 E CB -0.003 29.726 29.700 0.048 0.000 0.752 276 E HN 0.260 nan 8.360 nan 0.000 0.466 277 V N 1.444 121.347 119.914 -0.018 0.000 2.453 277 V HA -0.228 3.864 4.120 -0.046 0.000 0.247 277 V C 2.333 178.403 176.094 -0.041 0.000 1.048 277 V CA 1.495 63.782 62.300 -0.021 0.000 1.049 277 V CB -0.440 31.386 31.823 0.005 0.000 0.672 277 V HN 0.232 nan 8.190 nan 0.000 0.457 278 Q N -0.331 119.458 119.800 -0.019 0.000 2.119 278 Q HA -0.178 4.134 4.340 -0.046 0.000 0.201 278 Q C 2.480 178.434 176.000 -0.077 0.000 0.972 278 Q CA 1.390 57.181 55.803 -0.021 0.000 0.847 278 Q CB -0.190 28.554 28.738 0.010 0.000 0.903 278 Q HN 0.582 nan 8.270 nan 0.000 0.433 279 R N 0.457 120.906 120.500 -0.085 0.000 2.081 279 R HA -0.120 4.192 4.340 -0.046 0.000 0.235 279 R C 2.386 178.506 176.300 -0.299 0.000 1.131 279 R CA 1.123 57.157 56.100 -0.109 0.000 0.960 279 R CB -0.415 29.866 30.300 -0.033 0.000 0.856 279 R HN 0.255 nan 8.270 nan 0.000 0.436 280 L N 0.900 121.821 121.223 -0.502 0.000 2.017 280 L HA -0.182 4.130 4.340 -0.046 0.000 0.208 280 L C 2.409 178.883 176.870 -0.659 0.000 1.073 280 L CA 2.118 56.298 54.840 -1.100 0.000 0.745 280 L CB -0.511 41.007 42.059 -0.903 0.000 0.894 280 L HN 0.330 nan 8.230 nan 0.000 0.432 281 T N -2.944 111.409 114.554 -0.335 0.000 2.904 281 T HA -0.221 4.101 4.350 -0.046 0.000 0.267 281 T C 1.988 176.605 174.700 -0.138 0.000 1.059 281 T CA 1.139 63.121 62.100 -0.197 0.000 1.137 281 T CB -0.430 68.402 68.868 -0.061 0.000 0.879 281 T HN 0.386 nan 8.240 nan 0.000 0.467 282 R N 1.326 121.752 120.500 -0.125 0.000 2.081 282 R HA 0.079 4.391 4.340 -0.046 0.000 0.235 282 R C 2.716 178.982 176.300 -0.056 0.000 1.131 282 R CA 1.346 57.412 56.100 -0.056 0.000 0.960 282 R CB -0.758 29.510 30.300 -0.052 0.000 0.856 282 R HN 0.467 nan 8.270 nan 0.000 0.436 283 A N 0.275 123.023 122.820 -0.120 0.000 1.902 283 A HA -0.166 4.126 4.320 -0.046 0.000 0.217 283 A C 2.447 179.989 177.584 -0.070 0.000 1.181 283 A CA 1.544 53.547 52.037 -0.056 0.000 0.623 283 A CB -0.876 18.145 19.000 0.036 0.000 0.818 283 A HN 0.591 nan 8.150 nan 0.000 0.443 284 C N -1.619 117.591 119.300 -0.151 0.000 2.440 284 C HA -0.072 4.360 4.460 -0.046 0.000 0.278 284 C C 2.610 177.492 174.990 -0.180 0.000 1.295 284 C CA 1.018 59.946 59.018 -0.149 0.000 1.738 284 C CB -1.481 26.151 27.740 -0.181 0.000 1.987 284 C HN 0.759 nan 8.230 nan 0.000 0.492 285 H N 0.625 119.577 119.070 -0.196 0.000 2.353 285 H HA -0.143 4.385 4.556 -0.047 0.000 0.300 285 H C 2.191 177.427 175.328 -0.152 0.000 1.090 285 H CA 1.710 57.655 56.048 -0.172 0.000 1.327 285 H CB -0.125 29.559 29.762 -0.129 0.000 1.383 285 H HN 0.570 nan 8.280 nan 0.000 0.508 286 Q N 0.104 119.772 119.800 -0.220 0.000 2.084 286 Q HA -0.108 4.204 4.340 -0.046 0.000 0.202 286 Q C 2.563 178.440 176.000 -0.205 0.000 0.978 286 Q CA 1.253 56.918 55.803 -0.230 0.000 0.844 286 Q CB -0.067 28.613 28.738 -0.098 0.000 0.898 286 Q HN 0.510 nan 8.270 nan 0.000 0.426 287 A N 0.667 123.390 122.820 -0.162 0.000 1.933 287 A HA -0.183 4.109 4.320 -0.046 0.000 0.218 287 A C 2.040 179.493 177.584 -0.218 0.000 1.175 287 A CA 1.370 53.343 52.037 -0.107 0.000 0.628 287 A CB -0.470 18.548 19.000 0.030 0.000 0.814 287 A HN 0.295 nan 8.150 nan 0.000 0.444 288 M N -1.264 118.056 119.600 -0.467 0.000 2.159 288 M HA -0.132 4.320 4.480 -0.046 0.000 0.263 288 M C 2.185 178.356 176.300 -0.214 0.000 1.063 288 M CA 1.193 56.247 55.300 -0.411 0.000 1.110 288 M CB -0.340 32.018 32.600 -0.403 0.000 1.374 288 M HN 0.313 nan 8.290 nan 0.000 0.411 289 M N -0.475 118.957 119.600 -0.280 0.000 2.175 289 M HA -0.110 4.342 4.480 -0.046 0.000 0.264 289 M C 2.251 178.476 176.300 -0.125 0.000 1.063 289 M CA 1.324 56.490 55.300 -0.223 0.000 1.119 289 M CB -1.090 31.313 32.600 -0.328 0.000 1.377 289 M HN 0.133 nan 8.290 nan 0.000 0.415 290 V N 0.714 120.563 119.914 -0.109 0.000 2.295 290 V HA -0.272 3.821 4.120 -0.046 0.000 0.246 290 V C 1.944 178.023 176.094 -0.024 0.000 1.049 290 V CA 1.956 64.223 62.300 -0.054 0.000 1.024 290 V CB -0.753 31.050 31.823 -0.033 0.000 0.648 290 V HN 0.315 nan 8.190 nan 0.000 0.447 291 D N -0.634 119.764 120.400 -0.003 0.000 2.123 291 D HA -0.212 4.400 4.640 -0.046 0.000 0.196 291 D C 2.203 178.508 176.300 0.009 0.000 0.992 291 D CA 1.549 55.567 54.000 0.030 0.000 0.833 291 D CB -0.239 40.620 40.800 0.098 0.000 0.954 291 D HN 0.543 nan 8.370 nan 0.000 0.455 292 Q N 0.072 119.867 119.800 -0.010 0.000 2.096 292 Q HA -0.151 4.162 4.340 -0.046 0.000 0.204 292 Q C 1.946 177.938 176.000 -0.013 0.000 0.982 292 Q CA 1.677 57.474 55.803 -0.010 0.000 0.850 292 Q CB -0.104 28.620 28.738 -0.024 0.000 0.901 292 Q HN 0.226 nan 8.270 nan 0.000 0.422 293 A N 0.678 123.485 122.820 -0.023 0.000 2.015 293 A HA -0.113 4.179 4.320 -0.046 0.000 0.219 293 A C 1.449 179.024 177.584 -0.015 0.000 1.163 293 A CA 1.283 53.308 52.037 -0.020 0.000 0.646 293 A CB -0.226 18.758 19.000 -0.027 0.000 0.806 293 A HN 0.413 nan 8.150 nan 0.000 0.448 294 N N -0.540 118.152 118.700 -0.012 0.000 2.322 294 N HA 0.165 4.877 4.740 -0.046 0.000 0.194 294 N C 0.949 176.453 175.510 -0.008 0.000 1.126 294 N CA 0.858 53.901 53.050 -0.011 0.000 0.845 294 N CB 0.301 38.782 38.487 -0.010 0.000 0.976 294 N HN 0.556 nan 8.380 nan 0.000 0.475 295 G N 1.460 110.257 108.800 -0.005 0.000 2.246 295 G HA2 -0.272 3.660 3.960 -0.046 0.000 0.273 295 G HA3 -0.272 3.660 3.960 -0.046 0.000 0.273 295 G C -0.095 174.804 174.900 -0.002 0.000 1.055 295 G CA 0.317 45.415 45.100 -0.003 0.000 0.851 295 G HN 0.427 nan 8.290 nan 0.000 0.500 296 I N -1.019 119.554 120.570 0.005 0.000 2.647 296 I HA 0.726 4.868 4.170 -0.046 0.000 0.295 296 I C -0.794 175.338 176.117 0.026 0.000 1.078 296 I CA -1.222 60.082 61.300 0.006 0.000 1.048 296 I CB 2.037 40.036 38.000 -0.001 0.000 1.239 296 I HN 0.128 nan 8.210 nan 0.000 0.421 297 E N 5.715 125.926 120.200 0.017 0.000 2.218 297 E HA 0.648 4.970 4.350 -0.046 0.000 0.263 297 E C -0.807 175.775 176.600 -0.029 0.000 0.879 297 E CA -0.736 55.688 56.400 0.040 0.000 0.762 297 E CB 1.810 31.550 29.700 0.066 0.000 1.166 297 E HN 0.737 nan 8.360 nan 0.000 0.415 298 A N 3.419 126.236 122.820 -0.005 0.000 2.520 298 A HA 0.007 4.299 4.320 -0.046 0.000 0.235 298 A C 1.324 178.737 177.584 -0.284 0.000 1.065 298 A CA 0.100 52.070 52.037 -0.112 0.000 0.764 298 A CB 0.789 19.688 19.000 -0.168 0.000 1.002 298 A HN 0.724 nan 8.150 nan 0.000 0.502 299 V N 1.582 121.339 119.914 -0.261 0.000 2.324 299 V HA -0.207 3.885 4.120 -0.046 0.000 0.250 299 V C 1.085 176.699 176.094 -0.801 0.000 1.060 299 V CA 2.131 64.158 62.300 -0.454 0.000 1.042 299 V CB -0.379 31.273 31.823 -0.283 0.000 0.650 299 V HN 0.865 nan 8.190 nan 0.000 0.450 300 W N -0.102 121.074 121.300 -0.208 0.000 2.570 300 W HA 0.419 5.054 4.660 -0.042 0.000 0.410 300 W C 1.057 177.568 176.519 -0.014 0.000 0.889 300 W CA -0.094 57.196 57.345 -0.092 0.000 2.386 300 W CB -0.014 29.514 29.460 0.113 0.000 1.228 300 W HN 0.426 nan 8.180 nan 0.000 0.692 301 H N -0.308 118.882 119.070 0.199 0.000 1.452 301 H HA -0.312 4.217 4.556 -0.046 0.000 0.090 301 H C 1.621 177.111 175.328 0.270 0.000 0.789 301 H CA 1.689 57.855 56.048 0.197 0.000 1.901 301 H CB -1.557 28.295 29.762 0.150 0.000 2.257 301 H HN 0.245 nan 8.280 nan 0.000 0.961 302 D N 1.577 122.189 120.400 0.354 0.000 2.182 302 D HA -0.146 4.467 4.640 -0.046 0.000 0.201 302 D C 1.647 178.056 176.300 0.182 0.000 0.986 302 D CA 1.792 55.928 54.000 0.227 0.000 0.847 302 D CB -0.533 40.328 40.800 0.102 0.000 0.942 302 D HN 0.689 nan 8.370 nan 0.000 0.467 303 E N 0.836 121.167 120.200 0.218 0.000 2.106 303 E HA -0.138 4.184 4.350 -0.046 0.000 0.192 303 E C 1.896 178.555 176.600 0.099 0.000 0.984 303 E CA 0.978 57.467 56.400 0.148 0.000 0.806 303 E CB 0.144 29.976 29.700 0.220 0.000 0.750 303 E HN 0.127 nan 8.360 nan 0.000 0.458 304 S N 0.078 115.872 115.700 0.156 0.000 2.368 304 S HA -0.163 4.279 4.470 -0.046 0.000 0.225 304 S C 1.724 176.269 174.600 -0.093 0.000 1.030 304 S CA 1.073 59.300 58.200 0.045 0.000 0.999 304 S CB -0.428 62.751 63.200 -0.035 0.000 0.844 304 S HN 0.458 nan 8.310 nan 0.000 0.459 305 H N 0.442 119.528 119.070 0.028 0.000 2.389 305 H HA 0.039 4.568 4.556 -0.045 0.000 0.299 305 H C 2.270 177.572 175.328 -0.042 0.000 1.081 305 H CA 1.231 57.275 56.048 -0.007 0.000 1.345 305 H CB -0.540 29.213 29.762 -0.016 0.000 1.393 305 H HN 0.246 nan 8.280 nan 0.000 0.520 306 L N 1.483 122.711 121.223 0.009 0.000 2.042 306 L HA -0.166 4.146 4.340 -0.046 0.000 0.210 306 L C 1.901 178.739 176.870 -0.052 0.000 1.076 306 L CA 1.532 56.296 54.840 -0.127 0.000 0.749 306 L CB -0.590 41.321 42.059 -0.248 0.000 0.893 306 L HN 0.121 nan 8.230 nan 0.000 0.432 307 N N -0.168 118.508 118.700 -0.040 0.000 2.120 307 N HA -0.227 4.486 4.740 -0.046 0.000 0.188 307 N C 1.860 177.321 175.510 -0.082 0.000 1.024 307 N CA 1.413 54.454 53.050 -0.014 0.000 0.852 307 N CB -0.100 38.354 38.487 -0.055 0.000 1.003 307 N HN 0.285 nan 8.380 nan 0.000 0.424 308 K N 0.804 121.143 120.400 -0.102 0.000 2.057 308 K HA -0.141 4.151 4.320 -0.046 0.000 0.207 308 K C 1.984 178.579 176.600 -0.010 0.000 1.049 308 K CA 1.022 57.244 56.287 -0.109 0.000 0.931 308 K CB -0.715 31.743 32.500 -0.071 0.000 0.714 308 K HN 0.180 nan 8.250 nan 0.000 0.440 309 Y N 0.566 120.835 120.300 -0.051 0.000 2.145 309 Y HA -0.102 4.419 4.550 -0.048 0.000 0.286 309 Y C 1.574 177.496 175.900 0.037 0.000 1.145 309 Y CA 1.858 59.962 58.100 0.008 0.000 1.148 309 Y CB -0.008 38.376 38.460 -0.128 0.000 0.981 309 Y HN 0.009 nan 8.280 nan 0.000 0.507 310 L N -0.561 120.688 121.223 0.043 0.000 2.395 310 L HA -0.124 4.188 4.340 -0.046 0.000 0.218 310 L C 2.170 178.994 176.870 -0.076 0.000 1.130 310 L CA 0.353 55.144 54.840 -0.082 0.000 0.826 310 L CB -0.418 41.436 42.059 -0.343 0.000 0.941 310 L HN 0.322 nan 8.230 nan 0.000 0.451 311 L N -0.174 121.012 121.223 -0.061 0.000 2.056 311 L HA -0.120 4.192 4.340 -0.046 0.000 0.207 311 L C 2.589 179.305 176.870 -0.257 0.000 1.078 311 L CA 1.721 56.484 54.840 -0.128 0.000 0.749 311 L CB -0.406 41.551 42.059 -0.170 0.000 0.901 311 L HN 0.093 nan 8.230 nan 0.000 0.433 312 R N -1.012 119.305 120.500 -0.305 0.000 2.246 312 R HA 0.125 4.437 4.340 -0.046 0.000 0.199 312 R C -0.129 175.693 176.300 -0.797 0.000 0.984 312 R CA 0.311 56.108 56.100 -0.505 0.000 1.015 312 R CB -0.428 29.558 30.300 -0.524 0.000 0.930 312 R HN 0.512 nan 8.270 nan 0.000 0.475 313 H N 0.430 119.210 119.070 -0.483 0.000 2.854 313 H HA 0.246 4.774 4.556 -0.047 0.000 0.275 313 H C -0.588 174.522 175.328 -0.364 0.000 1.198 313 H CA -0.707 55.065 56.048 -0.462 0.000 1.489 313 H CB 0.865 30.201 29.762 -0.711 0.000 1.519 313 H HN -0.360 nan 8.280 nan 0.000 0.503 314 K N 3.657 123.850 120.400 -0.346 0.000 2.401 314 K HA 0.125 4.417 4.320 -0.046 0.000 0.278 314 K C -2.348 174.172 176.600 -0.133 0.000 1.018 314 K CA -1.692 54.287 56.287 -0.513 0.000 0.981 314 K CB 0.327 32.072 32.500 -1.259 0.000 0.933 314 K HN 0.435 nan 8.250 nan 0.000 0.477 315 P HA 0.039 nan 4.420 nan 0.000 0.271 315 P C 0.511 178.047 177.300 0.394 0.000 1.218 315 P CA -0.120 63.102 63.100 0.204 0.000 0.780 315 P CB 0.447 32.246 31.700 0.165 0.000 0.901 316 T N -1.188 113.532 114.554 0.278 0.000 3.081 316 T HA 0.132 4.455 4.350 -0.046 0.000 0.255 316 T C 0.553 175.376 174.700 0.205 0.000 1.113 316 T CA 0.589 62.850 62.100 0.267 0.000 1.082 316 T CB -0.015 68.973 68.868 0.199 0.000 0.939 316 T HN 0.350 nan 8.240 nan 0.000 0.506 317 K N 0.332 120.842 120.400 0.185 0.000 2.508 317 K HA 0.672 4.964 4.320 -0.046 0.000 0.260 317 K C -1.837 174.817 176.600 0.090 0.000 0.949 317 K CA -0.895 55.436 56.287 0.072 0.000 0.834 317 K CB 3.215 35.678 32.500 -0.061 0.000 1.365 317 K HN -0.121 nan 8.250 nan 0.000 0.437 318 V N 3.309 123.215 119.914 -0.013 0.000 2.448 318 V HA 0.379 4.471 4.120 -0.046 0.000 0.295 318 V C -0.409 175.528 176.094 -0.262 0.000 1.025 318 V CA -0.931 61.341 62.300 -0.047 0.000 0.859 318 V CB 1.410 33.196 31.823 -0.062 0.000 0.988 318 V HN 0.552 nan 8.190 nan 0.000 0.431 319 L N 4.199 125.225 121.223 -0.327 0.000 2.326 319 L HA 0.455 4.767 4.340 -0.046 0.000 0.278 319 L C 0.994 177.602 176.870 -0.436 0.000 1.092 319 L CA -0.107 54.402 54.840 -0.552 0.000 0.810 319 L CB 1.577 43.122 42.059 -0.856 0.000 1.153 319 L HN 0.841 nan 8.230 nan 0.000 0.439 320 S N 2.651 118.009 115.700 -0.569 0.000 2.596 320 S HA 0.197 4.639 4.470 -0.046 0.000 0.260 320 S C -1.909 172.467 174.600 -0.373 0.000 1.336 320 S CA -0.995 56.693 58.200 -0.852 0.000 0.993 320 S CB 0.504 62.583 63.200 -1.870 0.000 0.923 320 S HN 0.464 nan 8.310 nan 0.000 0.567 321 P HA 0.044 nan 4.420 nan 0.000 0.239 321 P C 0.716 177.983 177.300 -0.054 0.000 1.184 321 P CA 0.650 63.723 63.100 -0.046 0.000 0.760 321 P CB -0.163 31.563 31.700 0.043 0.000 0.884 322 E N -1.190 118.864 120.200 -0.243 0.000 2.171 322 E HA -0.210 4.112 4.350 -0.046 0.000 0.197 322 E C 0.838 177.285 176.600 -0.256 0.000 0.997 322 E CA 1.196 57.400 56.400 -0.327 0.000 0.810 322 E CB -0.538 28.932 29.700 -0.382 0.000 0.738 322 E HN 0.458 nan 8.360 nan 0.000 0.467 323 Y N -0.702 119.587 120.300 -0.019 0.000 2.490 323 Y HA 0.211 4.731 4.550 -0.050 0.000 0.281 323 Y C 0.246 176.385 175.900 0.398 0.000 1.174 323 Y CA -0.037 58.156 58.100 0.155 0.000 1.295 323 Y CB 0.727 39.122 38.460 -0.108 0.000 1.062 323 Y HN -0.050 nan 8.280 nan 0.000 0.522 324 L N 0.027 121.473 121.223 0.371 0.000 2.666 324 L HA 0.273 4.585 4.340 -0.046 0.000 0.258 324 L C -1.614 175.397 176.870 0.236 0.000 0.991 324 L CA -0.790 54.241 54.840 0.318 0.000 0.916 324 L CB 0.614 42.854 42.059 0.301 0.000 1.199 324 L HN 0.157 nan 8.230 nan 0.000 0.439 325 W N 3.696 124.923 121.300 -0.122 0.000 2.975 325 W HA 0.548 5.171 4.660 -0.062 0.000 0.342 325 W C -1.429 174.984 176.519 -0.176 0.000 1.168 325 W CA -0.563 56.691 57.345 -0.152 0.000 1.141 325 W CB 2.339 31.682 29.460 -0.196 0.000 1.445 325 W HN 0.467 nan 8.180 nan 0.000 0.560 326 D N 2.662 122.584 120.400 -0.797 0.000 2.386 326 D HA 0.068 4.680 4.640 -0.046 0.000 0.247 326 D C 0.400 176.438 176.300 -0.437 0.000 1.336 326 D CA -0.126 53.592 54.000 -0.470 0.000 0.976 326 D CB 1.796 42.351 40.800 -0.408 0.000 1.257 326 D HN 0.524 nan 8.370 nan 0.000 0.570 327 Q N 2.524 122.285 119.800 -0.065 0.000 2.172 327 Q HA -0.144 4.168 4.340 -0.046 0.000 0.200 327 Q C 1.590 177.623 176.000 0.055 0.000 0.964 327 Q CA 1.091 56.973 55.803 0.131 0.000 0.855 327 Q CB 0.357 29.199 28.738 0.172 0.000 0.918 327 Q HN 0.603 nan 8.270 nan 0.000 0.444 328 Q N 0.038 119.831 119.800 -0.011 0.000 2.084 328 Q HA -0.151 4.161 4.340 -0.046 0.000 0.202 328 Q C 1.840 177.823 176.000 -0.028 0.000 0.978 328 Q CA 1.244 57.044 55.803 -0.005 0.000 0.844 328 Q CB 0.044 28.771 28.738 -0.018 0.000 0.898 328 Q HN 0.461 nan 8.270 nan 0.000 0.426 329 L N -0.405 120.760 121.223 -0.097 0.000 2.341 329 L HA 0.015 4.327 4.340 -0.046 0.000 0.214 329 L C 1.492 178.294 176.870 -0.113 0.000 1.115 329 L CA 0.429 55.201 54.840 -0.113 0.000 0.820 329 L CB 0.268 42.228 42.059 -0.165 0.000 0.944 329 L HN 0.267 nan 8.230 nan 0.000 0.452 330 L N -1.898 119.247 121.223 -0.130 0.000 3.217 330 L HA 0.389 4.701 4.340 -0.046 0.000 0.288 330 L C 1.084 178.116 176.870 0.270 0.000 1.202 330 L CA 0.148 54.955 54.840 -0.055 0.000 1.027 330 L CB 0.677 42.440 42.059 -0.493 0.000 1.427 330 L HN 0.257 nan 8.230 nan 0.000 0.600 331 G N 0.749 109.716 108.800 0.278 0.000 2.539 331 G HA2 -0.327 3.606 3.960 -0.046 0.000 0.256 331 G HA3 -0.327 3.606 3.960 -0.046 0.000 0.256 331 G C -1.174 174.067 174.900 0.569 0.000 1.233 331 G CA 0.136 45.456 45.100 0.366 0.000 0.936 331 G HN 0.167 nan 8.290 nan 0.000 0.571 332 W N 2.599 124.034 121.300 0.225 0.000 2.330 332 W HA 0.577 5.207 4.660 -0.051 0.000 0.286 332 W C -2.285 174.254 176.519 0.035 0.000 1.019 332 W CA -2.279 55.113 57.345 0.078 0.000 1.485 332 W CB -0.188 29.285 29.460 0.022 0.000 1.457 332 W HN 0.569 nan 8.180 nan 0.000 0.359 333 P HA 0.228 nan 4.420 nan 0.000 0.269 333 P C 0.846 178.263 177.300 0.194 0.000 1.215 333 P CA 0.294 63.547 63.100 0.254 0.000 0.780 333 P CB 0.910 32.773 31.700 0.271 0.000 0.898 334 A N 1.700 124.586 122.820 0.110 0.000 1.978 334 A HA -0.150 4.142 4.320 -0.046 0.000 0.220 334 A C 2.019 179.625 177.584 0.038 0.000 1.170 334 A CA 1.708 53.773 52.037 0.046 0.000 0.636 334 A CB -1.307 17.702 19.000 0.015 0.000 0.810 334 A HN 0.456 nan 8.150 nan 0.000 0.448 335 V N -0.202 119.739 119.914 0.045 0.000 2.913 335 V HA 0.050 4.142 4.120 -0.046 0.000 0.260 335 V C 0.622 176.725 176.094 0.015 0.000 1.098 335 V CA 0.840 63.130 62.300 -0.017 0.000 1.121 335 V CB -0.424 31.398 31.823 -0.001 0.000 0.714 335 V HN 0.442 nan 8.190 nan 0.000 0.487 336 L N 1.073 122.318 121.223 0.035 0.000 2.270 336 L HA 0.410 4.722 4.340 -0.046 0.000 0.286 336 L C 1.374 178.363 176.870 0.199 0.000 1.059 336 L CA -0.163 54.678 54.840 0.000 0.000 0.839 336 L CB 0.885 42.711 42.059 -0.389 0.000 1.221 336 L HN 0.146 nan 8.230 nan 0.000 0.431 337 R N 1.566 122.154 120.500 0.147 0.000 2.193 337 R HA 0.099 4.412 4.340 -0.046 0.000 0.213 337 R C -0.009 176.434 176.300 0.240 0.000 1.055 337 R CA 0.710 56.907 56.100 0.163 0.000 0.995 337 R CB 0.251 30.591 30.300 0.068 0.000 0.893 337 R HN 0.503 nan 8.270 nan 0.000 0.459 338 K N 0.666 121.141 120.400 0.124 0.000 2.469 338 K HA 0.411 4.704 4.320 -0.046 0.000 0.254 338 K C -1.182 175.234 176.600 -0.308 0.000 0.939 338 K CA -0.590 55.713 56.287 0.027 0.000 0.812 338 K CB 2.573 35.061 32.500 -0.019 0.000 1.301 338 K HN -0.119 nan 8.250 nan 0.000 0.433 339 L N 3.699 124.603 121.223 -0.532 0.000 2.295 339 L HA 0.437 4.749 4.340 -0.046 0.000 0.281 339 L C 0.910 177.560 176.870 -0.366 0.000 1.018 339 L CA -0.421 54.020 54.840 -0.666 0.000 0.841 339 L CB 1.144 42.585 42.059 -1.029 0.000 1.218 339 L HN 0.557 nan 8.230 nan 0.000 0.424 340 R N 2.540 122.876 120.500 -0.273 0.000 2.123 340 R HA 0.205 4.517 4.340 -0.046 0.000 0.209 340 R C -0.183 176.141 176.300 0.039 0.000 1.078 340 R CA 0.686 56.694 56.100 -0.153 0.000 1.028 340 R CB 0.593 30.719 30.300 -0.289 0.000 0.939 340 R HN 0.355 nan 8.270 nan 0.000 0.463 341 F N 1.761 121.615 119.950 -0.160 0.000 2.617 341 F HA 0.287 4.785 4.527 -0.048 0.000 0.325 341 F C -1.062 174.660 175.800 -0.130 0.000 1.179 341 F CA -0.673 57.188 58.000 -0.232 0.000 0.965 341 F CB 1.875 40.756 39.000 -0.197 0.000 1.232 341 F HN -0.125 nan 8.300 nan 0.000 0.461 342 T N 2.611 116.878 114.554 -0.478 0.000 2.903 342 T HA 0.814 5.136 4.350 -0.046 0.000 0.299 342 T C -0.382 174.071 174.700 -0.413 0.000 1.093 342 T CA -0.825 61.084 62.100 -0.318 0.000 1.002 342 T CB 1.627 70.413 68.868 -0.136 0.000 1.127 342 T HN 0.832 nan 8.240 nan 0.000 0.488 343 A N 1.709 124.342 122.820 -0.311 0.000 2.445 343 A HA 0.600 4.892 4.320 -0.046 0.000 0.242 343 A C 0.157 177.629 177.584 -0.188 0.000 1.075 343 A CA -0.507 51.361 52.037 -0.282 0.000 0.777 343 A CB -0.025 18.837 19.000 -0.230 0.000 1.013 343 A HN 0.926 nan 8.150 nan 0.000 0.493 344 V N 4.003 123.815 119.914 -0.169 0.000 2.435 344 V HA 0.314 4.406 4.120 -0.046 0.000 0.290 344 V C -2.146 173.948 176.094 -0.001 0.000 1.030 344 V CA -1.526 60.748 62.300 -0.043 0.000 0.881 344 V CB 1.310 33.166 31.823 0.055 0.000 0.983 344 V HN 0.816 nan 8.190 nan 0.000 0.445 345 P HA 0.024 nan 4.420 nan 0.000 0.257 345 P C -0.136 177.247 177.300 0.139 0.000 1.162 345 P CA 0.572 63.704 63.100 0.053 0.000 0.762 345 P CB 0.278 32.005 31.700 0.044 0.000 0.753 346 K N 0.000 120.472 120.400 0.120 0.000 2.780 346 K HA 0.000 4.292 4.320 -0.046 0.000 0.191 346 K CA 0.000 56.417 56.287 0.216 0.000 0.838 346 K CB 0.000 32.583 32.500 0.138 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543