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 1wt0_1_A DATA FIRST_RESID 63 DATA SEQUENCE MVSLPRMVYP QSKVLTPCRK DVLVVTPWLA PIVWEGTFNI DILNEQFRLQ DATA SEQUENCE NTTIGLTVFA IKKYVAFLKL FLETAEKHFM VGHRVHYYVF TDQPAAVPRV DATA SEQUENCE TLGTGRQLSV LEVXXXXXXX XXXXXXXXXX XXXCERRFLS EVDYLVCVDV DATA SEQUENCE DMEFRDHVGV EILTPLFGTL HPGFYGSSRE AFTYERRPQS QAYIPKDEGD DATA SEQUENCE FYYLGRFFGG SVQEVQRLTR ACHQAMMVDQ ANGIEAVWHD ESHLNKYLLR DATA SEQUENCE HKPTKVLSPE YLWDQQLLGW PAVLRKLRFT AVP 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 63 M HA 0.000 nan 4.480 nan 0.000 0.227 63 M C 0.000 176.294 176.300 -0.010 0.000 1.140 63 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 63 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 64 V N -1.979 117.930 119.914 -0.007 0.000 3.214 64 V HA 0.831 4.951 4.120 0.000 0.000 0.306 64 V C 0.765 176.859 176.094 -0.000 0.000 1.078 64 V CA -0.209 62.091 62.300 -0.001 0.000 1.077 64 V CB 1.449 33.273 31.823 0.003 0.000 1.121 64 V HN 0.653 nan 8.190 nan 0.000 0.468 65 S N 1.567 117.271 115.700 0.005 0.000 2.576 65 S HA 0.452 4.922 4.470 0.000 0.000 0.276 65 S C -0.178 174.431 174.600 0.016 0.000 1.339 65 S CA -0.626 57.580 58.200 0.010 0.000 1.039 65 S CB -0.187 63.020 63.200 0.012 0.000 0.902 65 S HN 0.649 nan 8.310 nan 0.000 0.516 66 L N 5.350 126.587 121.223 0.023 0.000 2.452 66 L HA 0.404 4.744 4.340 0.000 0.000 0.267 66 L C -1.398 175.494 176.870 0.037 0.000 1.188 66 L CA -1.589 53.271 54.840 0.034 0.000 0.821 66 L CB 0.105 42.193 42.059 0.049 0.000 1.102 66 L HN 0.624 nan 8.230 nan 0.000 0.470 67 P HA 0.162 nan 4.420 nan 0.000 0.279 67 P C -1.036 176.291 177.300 0.045 0.000 1.276 67 P CA -0.901 62.221 63.100 0.036 0.000 0.801 67 P CB 0.698 32.418 31.700 0.033 0.000 1.127 68 R N 1.065 121.584 120.500 0.030 0.000 2.585 68 R HA 0.263 4.603 4.340 0.000 0.000 0.275 68 R C -0.515 175.808 176.300 0.038 0.000 1.018 68 R CA 0.457 56.570 56.100 0.022 0.000 1.072 68 R CB -0.091 30.210 30.300 0.003 0.000 0.953 68 R HN 0.460 nan 8.270 nan 0.000 0.419 69 M N 3.951 123.576 119.600 0.041 0.000 2.446 69 M HA 0.309 4.790 4.480 0.000 0.000 0.294 69 M C -1.361 174.897 176.300 -0.070 0.000 1.158 69 M CA -1.096 54.256 55.300 0.087 0.000 0.899 69 M CB 2.728 35.501 32.600 0.288 0.000 1.687 69 M HN 0.284 nan 8.290 nan 0.000 0.455 70 V N 3.484 123.378 119.914 -0.033 0.000 2.357 70 V HA 0.634 4.754 4.120 0.000 0.000 0.284 70 V C -1.371 174.697 176.094 -0.044 0.000 1.018 70 V CA -0.501 61.708 62.300 -0.152 0.000 0.841 70 V CB 0.887 32.669 31.823 -0.069 0.000 0.991 70 V HN 0.805 nan 8.190 nan 0.000 0.437 71 Y N 3.415 123.717 120.300 0.003 0.000 2.592 71 Y HA 0.819 5.370 4.550 0.000 0.000 0.334 71 Y C -2.918 172.981 175.900 -0.001 0.000 1.136 71 Y CA -3.271 54.830 58.100 0.001 0.000 1.042 71 Y CB 0.082 38.544 38.460 0.004 0.000 1.325 71 Y HN 0.452 nan 8.280 nan 0.000 0.457 72 P HA 0.090 nan 4.420 nan 0.000 0.266 72 P C -0.853 176.546 177.300 0.165 0.000 1.195 72 P CA -0.308 62.859 63.100 0.111 0.000 0.768 72 P CB 0.651 32.398 31.700 0.079 0.000 0.838 73 Q N 1.419 121.269 119.800 0.083 0.000 2.373 73 Q HA 0.207 4.547 4.340 0.000 0.000 0.255 73 Q C -0.688 175.359 176.000 0.079 0.000 0.980 73 Q CA -0.175 55.681 55.803 0.089 0.000 0.882 73 Q CB 0.464 29.224 28.738 0.038 0.000 1.249 73 Q HN 0.408 nan 8.270 nan 0.000 0.438 74 S N 2.889 118.638 115.700 0.083 0.000 2.499 74 S HA 0.244 4.714 4.470 0.000 0.000 0.279 74 S C -0.850 173.772 174.600 0.036 0.000 1.219 74 S CA -0.656 57.575 58.200 0.052 0.000 1.062 74 S CB 0.837 64.067 63.200 0.049 0.000 0.978 74 S HN 0.443 nan 8.310 nan 0.000 0.489 75 K N 2.413 122.827 120.400 0.023 0.000 2.316 75 K HA 0.184 4.504 4.320 0.000 0.000 0.289 75 K C 0.771 177.380 176.600 0.015 0.000 1.070 75 K CA -0.327 55.969 56.287 0.016 0.000 0.928 75 K CB 0.767 33.272 32.500 0.009 0.000 1.039 75 K HN 0.321 nan 8.250 nan 0.000 0.480 76 V N 3.810 123.734 119.914 0.016 0.000 2.490 76 V HA -0.199 3.921 4.120 0.000 0.000 0.250 76 V C 1.452 177.552 176.094 0.011 0.000 1.061 76 V CA 1.533 63.842 62.300 0.015 0.000 1.064 76 V CB -0.344 31.489 31.823 0.017 0.000 0.670 76 V HN 0.677 nan 8.190 nan 0.000 0.461 77 L N -0.143 121.085 121.223 0.008 0.000 2.728 77 L HA 0.220 4.560 4.340 0.000 0.000 0.235 77 L C 0.047 176.918 176.870 0.001 0.000 1.197 77 L CA 0.185 55.028 54.840 0.005 0.000 0.992 77 L CB -0.236 41.825 42.059 0.004 0.000 1.263 77 L HN 0.225 nan 8.230 nan 0.000 0.484 78 T N -0.186 114.369 114.554 0.001 0.000 2.937 78 T HA 0.393 4.743 4.350 0.000 0.000 0.297 78 T C -2.434 172.263 174.700 -0.006 0.000 0.991 78 T CA -1.072 61.026 62.100 -0.004 0.000 0.990 78 T CB 2.250 71.115 68.868 -0.005 0.000 0.991 78 T HN -0.160 nan 8.240 nan 0.000 0.440 79 P HA 0.273 nan 4.420 nan 0.000 0.271 79 P C 0.513 177.799 177.300 -0.023 0.000 1.218 79 P CA -0.497 62.594 63.100 -0.015 0.000 0.780 79 P CB 0.607 32.294 31.700 -0.023 0.000 0.901 80 C N 2.061 121.348 119.300 -0.022 0.000 2.467 80 C HA 0.112 4.573 4.460 0.000 0.000 0.279 80 C C 0.625 175.584 174.990 -0.052 0.000 1.347 80 C CA 0.542 59.542 59.018 -0.030 0.000 1.748 80 C CB -0.867 26.862 27.740 -0.018 0.000 1.977 80 C HN 0.391 nan 8.230 nan 0.000 0.501 81 R N 0.574 121.033 120.500 -0.069 0.000 2.514 81 R HA 0.201 4.541 4.340 0.000 0.000 0.296 81 R C 0.021 176.253 176.300 -0.113 0.000 1.012 81 R CA -0.120 55.909 56.100 -0.118 0.000 0.897 81 R CB 0.989 31.171 30.300 -0.197 0.000 1.184 81 R HN 0.556 nan 8.270 nan 0.000 0.440 82 K N 0.123 120.461 120.400 -0.103 0.000 2.399 82 K HA 0.091 4.411 4.320 0.000 0.000 0.204 82 K C -0.063 176.481 176.600 -0.094 0.000 1.023 82 K CA -0.001 56.238 56.287 -0.081 0.000 1.127 82 K CB 0.561 33.028 32.500 -0.055 0.000 0.856 82 K HN 0.313 nan 8.250 nan 0.000 0.514 83 D N 0.858 121.169 120.400 -0.147 0.000 2.474 83 D HA 0.000 4.641 4.640 0.000 0.000 0.213 83 D C 0.650 176.817 176.300 -0.221 0.000 1.120 83 D CA -0.069 53.839 54.000 -0.153 0.000 0.836 83 D CB 0.360 41.069 40.800 -0.152 0.000 1.019 83 D HN 0.116 nan 8.370 nan 0.000 0.507 84 V N -2.447 117.277 119.914 -0.316 0.000 3.159 84 V HA 0.560 4.680 4.120 0.000 0.000 0.308 84 V C -1.004 174.959 176.094 -0.219 0.000 1.190 84 V CA -1.471 60.590 62.300 -0.399 0.000 1.037 84 V CB 2.145 33.287 31.823 -1.134 0.000 1.060 84 V HN -0.015 nan 8.190 nan 0.000 0.437 85 L N 3.070 124.276 121.223 -0.029 0.000 2.313 85 L HA 0.580 4.920 4.340 0.000 0.000 0.282 85 L C 0.845 177.823 176.870 0.181 0.000 1.092 85 L CA 0.721 55.617 54.840 0.095 0.000 0.831 85 L CB 1.475 43.651 42.059 0.194 0.000 1.159 85 L HN 0.925 nan 8.230 nan 0.000 0.442 86 V N 3.550 123.535 119.914 0.119 0.000 3.578 86 V HA 0.407 4.527 4.120 0.000 0.000 0.290 86 V C 0.131 176.293 176.094 0.113 0.000 1.376 86 V CA 0.170 62.584 62.300 0.189 0.000 1.083 86 V CB 0.297 32.198 31.823 0.129 0.000 0.911 86 V HN 0.487 nan 8.190 nan 0.000 0.433 87 V N 1.212 121.161 119.914 0.058 0.000 2.851 87 V HA 0.675 4.795 4.120 0.000 0.000 0.307 87 V C 0.131 176.177 176.094 -0.079 0.000 1.129 87 V CA 0.506 62.794 62.300 -0.020 0.000 0.932 87 V CB 2.432 34.247 31.823 -0.013 0.000 1.024 87 V HN 0.672 nan 8.190 nan 0.000 0.426 88 T N 3.645 118.045 114.554 -0.257 0.000 2.816 88 T HA 0.488 4.838 4.350 0.000 0.000 0.282 88 T C -1.959 172.492 174.700 -0.417 0.000 0.993 88 T CA -1.335 60.486 62.100 -0.466 0.000 0.994 88 T CB 1.332 69.421 68.868 -1.298 0.000 1.025 88 T HN 0.512 nan 8.240 nan 0.000 0.529 89 P HA 0.063 nan 4.420 nan 0.000 0.225 89 P C 0.345 177.709 177.300 0.107 0.000 1.148 89 P CA 0.692 63.781 63.100 -0.018 0.000 0.779 89 P CB -0.156 31.625 31.700 0.136 0.000 0.780 90 W N -1.784 119.586 121.300 0.117 0.000 3.194 90 W HA 0.502 5.162 4.660 0.000 0.000 0.408 90 W C -0.305 176.267 176.519 0.089 0.000 1.072 90 W CA -0.554 56.845 57.345 0.091 0.000 1.953 90 W CB -0.990 28.523 29.460 0.088 0.000 1.091 90 W HN -0.322 nan 8.180 nan 0.000 0.699 91 L N 0.502 121.687 121.223 -0.064 0.000 3.865 91 L HA -0.258 4.083 4.340 0.000 0.000 0.408 91 L C 0.566 177.411 176.870 -0.041 0.000 1.209 91 L CA 0.577 55.394 54.840 -0.037 0.000 0.940 91 L CB -2.172 39.918 42.059 0.052 0.000 1.971 91 L HN 0.404 nan 8.230 nan 0.000 0.899 92 A N 0.571 123.275 122.820 -0.194 0.000 2.290 92 A HA 0.797 5.117 4.320 0.000 0.000 0.310 92 A C -1.918 175.612 177.584 -0.089 0.000 1.202 92 A CA -1.283 50.720 52.037 -0.057 0.000 0.837 92 A CB 0.690 19.723 19.000 0.055 0.000 1.139 92 A HN 0.091 nan 8.150 nan 0.000 0.509 93 P HA 0.285 nan 4.420 nan 0.000 0.275 93 P C -0.800 176.472 177.300 -0.047 0.000 1.228 93 P CA 0.125 63.214 63.100 -0.017 0.000 0.786 93 P CB 0.832 32.538 31.700 0.009 0.000 0.927 94 I N 2.287 122.850 120.570 -0.011 0.000 2.330 94 I HA 0.155 4.325 4.170 0.000 0.000 0.289 94 I C 0.169 176.267 176.117 -0.032 0.000 1.001 94 I CA -1.155 60.100 61.300 -0.074 0.000 1.193 94 I CB 1.671 39.681 38.000 0.017 0.000 1.345 94 I HN -0.000 nan 8.210 nan 0.000 0.461 95 V N 6.372 126.166 119.914 -0.200 0.000 2.397 95 V HA 0.082 4.202 4.120 0.000 0.000 0.262 95 V C -0.581 175.485 176.094 -0.046 0.000 1.047 95 V CA -0.056 62.191 62.300 -0.088 0.000 1.003 95 V CB -0.686 30.967 31.823 -0.284 0.000 1.037 95 V HN 0.568 nan 8.190 nan 0.000 0.480 96 W N 1.953 123.378 121.300 0.208 0.000 2.864 96 W HA 0.574 5.235 4.660 0.000 0.000 0.343 96 W C 0.144 176.774 176.519 0.184 0.000 1.109 96 W CA -1.021 56.425 57.345 0.167 0.000 1.192 96 W CB 1.138 30.631 29.460 0.054 0.000 1.426 96 W HN 0.430 nan 8.180 nan 0.000 0.529 97 E N 0.720 121.127 120.200 0.346 0.000 2.415 97 E HA 0.365 4.715 4.350 0.000 0.000 0.263 97 E C 1.014 177.585 176.600 -0.048 0.000 0.995 97 E CA 1.981 58.412 56.400 0.052 0.000 0.915 97 E CB 0.385 30.106 29.700 0.036 0.000 0.951 97 E HN 0.671 nan 8.360 nan 0.000 0.449 98 G N 2.814 111.446 108.800 -0.279 0.000 2.238 98 G HA2 -0.329 3.632 3.960 0.000 0.000 0.217 98 G HA3 -0.329 3.632 3.960 0.000 0.000 0.217 98 G C 1.050 175.864 174.900 -0.143 0.000 0.996 98 G CA 0.691 45.674 45.100 -0.194 0.000 0.632 98 G HN 0.799 nan 8.290 nan 0.000 0.503 99 T N -0.934 113.588 114.554 -0.053 0.000 3.043 99 T HA 0.491 4.841 4.350 0.000 0.000 0.263 99 T C 0.863 175.637 174.700 0.123 0.000 1.094 99 T CA 1.170 63.325 62.100 0.092 0.000 1.127 99 T CB -0.238 68.783 68.868 0.255 0.000 0.905 99 T HN 1.320 nan 8.240 nan 0.000 0.490 100 F N 0.079 120.038 119.950 0.015 0.000 2.561 100 F HA 0.719 5.246 4.527 0.000 0.000 0.321 100 F C -0.659 175.114 175.800 -0.044 0.000 1.065 100 F CA -1.959 56.032 58.000 -0.015 0.000 0.934 100 F CB 1.067 40.062 39.000 -0.008 0.000 1.215 100 F HN -0.212 nan 8.300 nan 0.000 0.471 101 N N 2.900 121.650 118.700 0.083 0.000 2.546 101 N HA 0.147 4.887 4.740 0.000 0.000 0.238 101 N C 0.357 175.929 175.510 0.103 0.000 0.984 101 N CA -0.332 52.699 53.050 -0.031 0.000 0.935 101 N CB 1.218 39.605 38.487 -0.166 0.000 1.122 101 N HN 0.916 nan 8.380 nan 0.000 0.510 102 I N 3.206 123.872 120.570 0.161 0.000 2.454 102 I HA -0.176 3.995 4.170 0.000 0.000 0.254 102 I C 1.243 177.414 176.117 0.091 0.000 1.156 102 I CA 1.299 62.712 61.300 0.189 0.000 1.433 102 I CB 0.032 38.100 38.000 0.113 0.000 1.082 102 I HN 0.495 nan 8.210 nan 0.000 0.432 103 D N 0.300 120.721 120.400 0.035 0.000 2.117 103 D HA -0.145 4.495 4.640 0.000 0.000 0.198 103 D C 2.333 178.655 176.300 0.036 0.000 0.982 103 D CA 1.581 55.601 54.000 0.034 0.000 0.828 103 D CB -0.126 40.687 40.800 0.022 0.000 0.967 103 D HN 0.392 nan 8.370 nan 0.000 0.464 104 I N 0.752 121.311 120.570 -0.018 0.000 2.202 104 I HA -0.221 3.949 4.170 0.000 0.000 0.242 104 I C 2.490 178.644 176.117 0.062 0.000 1.091 104 I CA 0.695 61.983 61.300 -0.019 0.000 1.368 104 I CB -0.197 37.727 38.000 -0.125 0.000 1.058 104 I HN -0.054 nan 8.210 nan 0.000 0.410 105 L N 0.407 121.690 121.223 0.099 0.000 2.046 105 L HA -0.215 4.125 4.340 0.000 0.000 0.208 105 L C 2.340 179.373 176.870 0.271 0.000 1.077 105 L CA 1.192 56.146 54.840 0.190 0.000 0.747 105 L CB -0.803 41.336 42.059 0.134 0.000 0.896 105 L HN 0.314 nan 8.230 nan 0.000 0.432 106 N N -0.223 118.600 118.700 0.205 0.000 2.104 106 N HA -0.182 4.559 4.740 0.000 0.000 0.190 106 N C 1.815 177.476 175.510 0.253 0.000 1.024 106 N CA 1.079 54.296 53.050 0.280 0.000 0.853 106 N CB -0.138 38.467 38.487 0.196 0.000 1.008 106 N HN 0.299 nan 8.380 nan 0.000 0.424 107 E N 1.295 121.586 120.200 0.152 0.000 2.051 107 E HA -0.163 4.188 4.350 0.000 0.000 0.192 107 E C 1.954 178.613 176.600 0.099 0.000 0.991 107 E CA 0.936 57.398 56.400 0.104 0.000 0.799 107 E CB -0.217 29.527 29.700 0.073 0.000 0.748 107 E HN 0.523 nan 8.360 nan 0.000 0.449 108 Q N -0.617 119.234 119.800 0.085 0.000 2.061 108 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 108 Q C 2.163 178.108 176.000 -0.092 0.000 0.984 108 Q CA 1.506 57.290 55.803 -0.033 0.000 0.846 108 Q CB -0.258 28.413 28.738 -0.111 0.000 0.902 108 Q HN 0.242 nan 8.270 nan 0.000 0.421 109 F N 0.088 120.070 119.950 0.054 0.000 2.259 109 F HA -0.062 4.465 4.527 0.000 0.000 0.298 109 F C 2.400 178.281 175.800 0.135 0.000 1.088 109 F CA 0.631 58.669 58.000 0.064 0.000 1.358 109 F CB 0.062 39.032 39.000 -0.050 0.000 1.040 109 F HN -0.076 nan 8.300 nan 0.000 0.505 110 R N 0.419 121.111 120.500 0.319 0.000 2.092 110 R HA -0.033 4.308 4.340 0.000 0.000 0.231 110 R C 2.166 178.528 176.300 0.104 0.000 1.119 110 R CA 0.877 57.091 56.100 0.189 0.000 0.970 110 R CB -1.100 29.244 30.300 0.073 0.000 0.864 110 R HN 0.338 nan 8.270 nan 0.000 0.440 111 L N 0.715 121.981 121.223 0.073 0.000 2.362 111 L HA -0.133 4.207 4.340 0.000 0.000 0.219 111 L C 1.685 178.573 176.870 0.029 0.000 1.134 111 L CA 1.099 55.960 54.840 0.035 0.000 0.807 111 L CB -0.156 41.912 42.059 0.015 0.000 0.927 111 L HN 0.176 nan 8.230 nan 0.000 0.447 112 Q N -0.779 119.046 119.800 0.042 0.000 2.282 112 Q HA 0.029 4.369 4.340 0.000 0.000 0.206 112 Q C 0.034 176.084 176.000 0.084 0.000 0.878 112 Q CA -0.224 55.603 55.803 0.040 0.000 0.944 112 Q CB 0.295 29.038 28.738 0.007 0.000 1.100 112 Q HN 0.318 nan 8.270 nan 0.000 0.509 113 N N 1.582 120.343 118.700 0.102 0.000 2.688 113 N HA -0.139 4.601 4.740 0.000 0.000 0.258 113 N C -1.353 174.243 175.510 0.143 0.000 1.016 113 N CA 0.727 53.841 53.050 0.107 0.000 0.747 113 N CB -0.887 37.641 38.487 0.068 0.000 0.895 113 N HN 0.057 nan 8.380 nan 0.000 0.543 114 T N 1.458 116.142 114.554 0.216 0.000 2.870 114 T HA 0.231 4.581 4.350 0.000 0.000 0.300 114 T C 0.352 175.173 174.700 0.202 0.000 0.989 114 T CA 0.265 62.520 62.100 0.259 0.000 1.139 114 T CB 0.758 69.860 68.868 0.390 0.000 0.920 114 T HN 0.251 nan 8.240 nan 0.000 0.537 115 T N 4.101 118.769 114.554 0.189 0.000 2.792 115 T HA 0.557 4.907 4.350 0.000 0.000 0.280 115 T C -0.254 174.552 174.700 0.176 0.000 0.990 115 T CA -0.529 61.663 62.100 0.153 0.000 0.960 115 T CB 0.519 69.475 68.868 0.146 0.000 0.939 115 T HN 0.292 nan 8.240 nan 0.000 0.439 116 I N 2.529 123.171 120.570 0.120 0.000 2.378 116 I HA 0.544 4.714 4.170 0.000 0.000 0.291 116 I C 0.826 177.046 176.117 0.172 0.000 0.992 116 I CA -0.373 61.007 61.300 0.134 0.000 1.154 116 I CB 1.605 39.598 38.000 -0.012 0.000 1.315 116 I HN 0.703 nan 8.210 nan 0.000 0.448 117 G N 5.753 114.671 108.800 0.196 0.000 2.332 117 G HA2 0.600 4.560 3.960 0.000 0.000 0.310 117 G HA3 0.600 4.560 3.960 0.000 0.000 0.310 117 G C -1.336 173.666 174.900 0.170 0.000 1.123 117 G CA -0.380 44.866 45.100 0.243 0.000 0.873 117 G HN 0.458 nan 8.290 nan 0.000 0.460 118 L N 2.768 124.088 121.223 0.161 0.000 2.319 118 L HA 0.658 4.998 4.340 0.000 0.000 0.281 118 L C 0.448 177.388 176.870 0.117 0.000 1.005 118 L CA -0.521 54.346 54.840 0.044 0.000 0.828 118 L CB 1.839 43.806 42.059 -0.154 0.000 1.227 118 L HN 0.584 nan 8.230 nan 0.000 0.415 119 T N 2.850 117.382 114.554 -0.038 0.000 2.794 119 T HA 0.769 5.119 4.350 0.000 0.000 0.280 119 T C -0.339 173.985 174.700 -0.626 0.000 0.987 119 T CA -0.519 61.471 62.100 -0.183 0.000 0.993 119 T CB 1.338 70.071 68.868 -0.225 0.000 0.939 119 T HN 0.714 nan 8.240 nan 0.000 0.449 120 V N 0.211 119.714 119.914 -0.686 0.000 2.789 120 V HA 0.848 4.969 4.120 0.000 0.000 0.311 120 V C -1.447 174.210 176.094 -0.729 0.000 1.073 120 V CA -1.504 60.321 62.300 -0.792 0.000 0.921 120 V CB 1.392 32.892 31.823 -0.538 0.000 1.009 120 V HN 0.801 nan 8.190 nan 0.000 0.426 121 F N 2.798 122.737 119.950 -0.019 0.000 2.382 121 F HA 0.884 5.411 4.527 0.000 0.000 0.361 121 F C 0.494 176.262 175.800 -0.054 0.000 1.109 121 F CA -0.879 57.127 58.000 0.009 0.000 1.031 121 F CB 1.502 40.453 39.000 -0.081 0.000 1.234 121 F HN 0.828 nan 8.300 nan 0.000 0.445 122 A N 4.471 127.359 122.820 0.113 0.000 2.360 122 A HA 0.809 5.130 4.320 0.000 0.000 0.309 122 A C -0.935 176.727 177.584 0.131 0.000 1.311 122 A CA -0.436 51.665 52.037 0.106 0.000 0.805 122 A CB 0.091 19.150 19.000 0.098 0.000 1.144 122 A HN 0.565 nan 8.150 nan 0.000 0.486 123 I N 1.950 122.594 120.570 0.123 0.000 2.648 123 I HA 0.454 4.624 4.170 0.000 0.000 0.304 123 I C 0.859 177.098 176.117 0.203 0.000 1.009 123 I CA -0.077 61.300 61.300 0.128 0.000 1.114 123 I CB 1.567 39.610 38.000 0.073 0.000 1.293 123 I HN 0.913 nan 8.210 nan 0.000 0.449 124 K N 2.779 123.271 120.400 0.152 0.000 1.824 124 K HA -0.292 4.028 4.320 0.000 0.000 0.120 124 K C 1.260 177.960 176.600 0.167 0.000 1.268 124 K CA 1.966 58.341 56.287 0.146 0.000 0.420 124 K CB -0.922 31.667 32.500 0.148 0.000 0.586 124 K HN 0.731 nan 8.250 nan 0.000 0.907 125 K N 1.482 121.982 120.400 0.167 0.000 2.360 125 K HA -0.153 4.168 4.320 0.000 0.000 0.201 125 K C 1.888 178.547 176.600 0.100 0.000 1.046 125 K CA 2.015 58.350 56.287 0.081 0.000 0.940 125 K CB -0.429 32.077 32.500 0.010 0.000 0.748 125 K HN 0.528 nan 8.250 nan 0.000 0.465 126 Y N 1.977 122.394 120.300 0.196 0.000 2.571 126 Y HA -0.087 4.464 4.550 0.000 0.000 0.294 126 Y C 2.338 178.406 175.900 0.280 0.000 1.141 126 Y CA 0.733 59.034 58.100 0.336 0.000 1.308 126 Y CB -0.345 38.218 38.460 0.172 0.000 1.002 126 Y HN 0.017 nan 8.280 nan 0.000 0.551 127 V N -2.653 117.413 119.914 0.254 0.000 2.867 127 V HA -0.171 3.949 4.120 0.000 0.000 0.260 127 V C 2.158 178.305 176.094 0.088 0.000 1.099 127 V CA 1.438 63.828 62.300 0.150 0.000 1.122 127 V CB -1.252 30.625 31.823 0.091 0.000 0.708 127 V HN 0.277 nan 8.190 nan 0.000 0.490 128 A N -0.215 122.610 122.820 0.009 0.000 2.121 128 A HA 0.103 4.424 4.320 0.000 0.000 0.218 128 A C 1.784 179.233 177.584 -0.225 0.000 1.154 128 A CA 1.449 53.384 52.037 -0.169 0.000 0.679 128 A CB -0.789 18.006 19.000 -0.342 0.000 0.795 128 A HN 0.610 nan 8.150 nan 0.000 0.458 129 F N -0.676 119.286 119.950 0.021 0.000 2.743 129 F HA 0.186 4.713 4.527 0.000 0.000 0.297 129 F C 1.747 177.608 175.800 0.101 0.000 1.131 129 F CA 0.096 58.127 58.000 0.052 0.000 1.426 129 F CB -0.217 38.817 39.000 0.056 0.000 1.116 129 F HN 0.084 nan 8.300 nan 0.000 0.583 130 L N 0.328 121.687 121.223 0.226 0.000 2.042 130 L HA -0.280 4.060 4.340 0.000 0.000 0.210 130 L C 2.635 179.614 176.870 0.181 0.000 1.076 130 L CA 1.600 56.550 54.840 0.184 0.000 0.749 130 L CB -0.568 41.548 42.059 0.094 0.000 0.893 130 L HN 0.114 nan 8.230 nan 0.000 0.432 131 K N 0.310 120.774 120.400 0.108 0.000 2.001 131 K HA -0.272 4.049 4.320 0.000 0.000 0.214 131 K C 2.165 178.828 176.600 0.105 0.000 1.050 131 K CA 1.922 58.252 56.287 0.072 0.000 0.934 131 K CB -0.265 32.254 32.500 0.032 0.000 0.718 131 K HN 0.076 nan 8.250 nan 0.000 0.443 132 L N 0.716 122.022 121.223 0.138 0.000 2.046 132 L HA -0.099 4.241 4.340 0.000 0.000 0.208 132 L C 2.087 179.086 176.870 0.215 0.000 1.077 132 L CA 1.531 56.464 54.840 0.156 0.000 0.747 132 L CB -0.679 41.477 42.059 0.161 0.000 0.896 132 L HN 0.300 nan 8.230 nan 0.000 0.432 133 F N -0.302 119.738 119.950 0.151 0.000 2.069 133 F HA -0.253 4.275 4.527 0.000 0.000 0.298 133 F C 2.053 177.960 175.800 0.179 0.000 1.113 133 F CA 2.080 60.203 58.000 0.205 0.000 1.214 133 F CB -0.316 38.787 39.000 0.173 0.000 0.978 133 F HN 0.043 nan 8.300 nan 0.000 0.474 134 L N -0.055 121.250 121.223 0.137 0.000 2.056 134 L HA -0.169 4.172 4.340 0.000 0.000 0.207 134 L C 2.383 179.179 176.870 -0.124 0.000 1.078 134 L CA 1.553 56.314 54.840 -0.131 0.000 0.749 134 L CB -0.825 41.134 42.059 -0.166 0.000 0.901 134 L HN 0.181 nan 8.230 nan 0.000 0.433 135 E N -0.177 120.008 120.200 -0.026 0.000 2.077 135 E HA -0.207 4.144 4.350 0.000 0.000 0.193 135 E C 2.151 178.756 176.600 0.009 0.000 0.989 135 E CA 1.909 58.304 56.400 -0.009 0.000 0.800 135 E CB -0.150 29.564 29.700 0.023 0.000 0.746 135 E HN 0.602 nan 8.360 nan 0.000 0.452 136 T N -1.071 113.522 114.554 0.066 0.000 2.951 136 T HA 0.082 4.432 4.350 0.000 0.000 0.268 136 T C 2.060 176.800 174.700 0.067 0.000 1.073 136 T CA 0.753 62.955 62.100 0.170 0.000 1.134 136 T CB -0.025 69.034 68.868 0.319 0.000 0.884 136 T HN 0.139 nan 8.240 nan 0.000 0.479 137 A N 1.830 124.554 122.820 -0.160 0.000 1.930 137 A HA -0.039 4.282 4.320 0.000 0.000 0.217 137 A C 2.426 179.896 177.584 -0.191 0.000 1.175 137 A CA 1.129 52.833 52.037 -0.556 0.000 0.627 137 A CB -0.493 18.191 19.000 -0.526 0.000 0.815 137 A HN 0.390 nan 8.150 nan 0.000 0.443 138 E N -0.219 119.942 120.200 -0.065 0.000 2.204 138 E HA -0.172 4.178 4.350 0.000 0.000 0.195 138 E C 1.856 178.405 176.600 -0.085 0.000 0.990 138 E CA 1.281 57.673 56.400 -0.013 0.000 0.821 138 E CB -0.132 29.562 29.700 -0.010 0.000 0.750 138 E HN 0.742 nan 8.360 nan 0.000 0.477 139 K N -0.649 119.660 120.400 -0.152 0.000 2.262 139 K HA -0.044 4.276 4.320 0.000 0.000 0.200 139 K C 0.898 177.203 176.600 -0.492 0.000 1.049 139 K CA 0.716 56.810 56.287 -0.323 0.000 0.979 139 K CB 0.209 32.458 32.500 -0.418 0.000 0.773 139 K HN 0.143 nan 8.250 nan 0.000 0.474 140 H N -2.477 116.548 119.070 -0.075 0.000 3.440 140 H HA 0.145 4.701 4.556 0.000 0.000 0.259 140 H C -0.961 174.240 175.328 -0.211 0.000 1.120 140 H CA -0.526 55.477 56.048 -0.075 0.000 1.191 140 H CB 0.602 30.396 29.762 0.054 0.000 1.537 140 H HN -0.036 nan 8.280 nan 0.000 0.547 141 F N 2.900 122.579 119.950 -0.451 0.000 2.371 141 F HA 0.227 4.754 4.527 0.000 0.000 0.363 141 F C 0.249 175.858 175.800 -0.319 0.000 1.122 141 F CA -1.014 56.666 58.000 -0.535 0.000 1.129 141 F CB 0.484 38.959 39.000 -0.875 0.000 1.173 141 F HN 0.053 nan 8.300 nan 0.000 0.489 142 M N 4.911 124.009 119.600 -0.836 0.000 2.333 142 M HA -0.189 4.291 4.480 0.000 0.000 0.199 142 M C -0.464 175.730 176.300 -0.177 0.000 0.376 142 M CA 0.357 55.289 55.300 -0.613 0.000 0.440 142 M CB -2.906 29.156 32.600 -0.898 0.000 1.506 142 M HN 0.167 nan 8.290 nan 0.000 0.889 143 V N 0.409 120.254 119.914 -0.114 0.000 2.557 143 V HA 0.353 4.473 4.120 0.000 0.000 0.301 143 V C 1.706 177.783 176.094 -0.028 0.000 1.026 143 V CA 1.518 63.789 62.300 -0.048 0.000 1.137 143 V CB 0.650 32.452 31.823 -0.035 0.000 0.917 143 V HN 0.948 nan 8.190 nan 0.000 0.484 144 G N 3.716 112.461 108.800 -0.092 0.000 2.232 144 G HA2 -0.174 3.786 3.960 0.000 0.000 0.226 144 G HA3 -0.174 3.786 3.960 0.000 0.000 0.226 144 G C -0.059 174.620 174.900 -0.369 0.000 0.996 144 G CA 0.134 45.102 45.100 -0.219 0.000 0.626 144 G HN 0.803 nan 8.290 nan 0.000 0.509 145 H N -0.090 118.927 119.070 -0.089 0.000 2.615 145 H HA 0.755 5.311 4.556 0.000 0.000 0.346 145 H C 0.565 175.846 175.328 -0.079 0.000 1.200 145 H CA -0.760 55.240 56.048 -0.080 0.000 1.264 145 H CB 0.679 30.367 29.762 -0.124 0.000 1.699 145 H HN 0.185 nan 8.280 nan 0.000 0.567 146 R N 0.925 121.477 120.500 0.085 0.000 2.347 146 R HA 0.347 4.687 4.340 0.000 0.000 0.304 146 R C -1.009 175.297 176.300 0.010 0.000 1.072 146 R CA -0.247 55.872 56.100 0.032 0.000 0.980 146 R CB 0.424 30.755 30.300 0.052 0.000 0.986 146 R HN 0.201 nan 8.270 nan 0.000 0.448 147 V N 3.010 122.895 119.914 -0.048 0.000 2.656 147 V HA 0.230 4.351 4.120 0.000 0.000 0.307 147 V C -0.741 175.270 176.094 -0.139 0.000 1.051 147 V CA -0.773 61.462 62.300 -0.109 0.000 0.893 147 V CB 1.836 33.518 31.823 -0.235 0.000 0.999 147 V HN 0.779 nan 8.190 nan 0.000 0.426 148 H N 3.535 122.480 119.070 -0.208 0.000 2.800 148 H HA 0.534 5.090 4.556 0.000 0.000 0.322 148 H C -1.464 173.661 175.328 -0.337 0.000 0.979 148 H CA -0.587 55.309 56.048 -0.253 0.000 1.277 148 H CB 0.905 30.574 29.762 -0.154 0.000 1.484 148 H HN 0.627 nan 8.280 nan 0.000 0.512 149 Y N 3.882 124.201 120.300 0.032 0.000 2.304 149 Y HA 0.152 4.702 4.550 0.000 0.000 0.328 149 Y C -0.668 175.105 175.900 -0.211 0.000 1.123 149 Y CA -0.348 57.741 58.100 -0.019 0.000 1.218 149 Y CB 0.666 39.134 38.460 0.013 0.000 1.207 149 Y HN 0.565 nan 8.280 nan 0.000 0.495 150 Y N 1.683 122.082 120.300 0.164 0.000 2.376 150 Y HA 0.469 5.019 4.550 0.000 0.000 0.326 150 Y C -0.724 175.101 175.900 -0.125 0.000 0.970 150 Y CA -1.073 57.010 58.100 -0.028 0.000 1.248 150 Y CB 1.199 39.688 38.460 0.048 0.000 1.117 150 Y HN 0.250 nan 8.280 nan 0.000 0.476 151 V N 5.307 125.167 119.914 -0.090 0.000 2.318 151 V HA 0.267 4.387 4.120 0.000 0.000 0.271 151 V C -0.547 175.437 176.094 -0.185 0.000 1.030 151 V CA -0.801 61.444 62.300 -0.093 0.000 0.844 151 V CB -0.082 31.708 31.823 -0.054 0.000 1.015 151 V HN 0.468 nan 8.190 nan 0.000 0.460 152 F N 3.404 123.328 119.950 -0.043 0.000 2.404 152 F HA 0.605 5.132 4.527 0.000 0.000 0.358 152 F C 0.677 176.490 175.800 0.022 0.000 1.120 152 F CA 0.146 58.153 58.000 0.012 0.000 1.144 152 F CB 1.585 40.613 39.000 0.046 0.000 1.133 152 F HN 0.452 nan 8.300 nan 0.000 0.495 153 T N 1.149 115.789 114.554 0.143 0.000 2.843 153 T HA 0.245 4.595 4.350 0.000 0.000 0.302 153 T C -0.064 174.690 174.700 0.089 0.000 1.232 153 T CA -0.728 61.438 62.100 0.109 0.000 1.009 153 T CB 1.294 70.202 68.868 0.067 0.000 1.254 153 T HN 0.616 nan 8.240 nan 0.000 0.504 154 D N 1.119 121.567 120.400 0.081 0.000 2.369 154 D HA 0.101 4.742 4.640 0.000 0.000 0.211 154 D C 0.236 176.565 176.300 0.050 0.000 1.077 154 D CA 0.104 54.142 54.000 0.064 0.000 0.842 154 D CB 0.336 41.175 40.800 0.064 0.000 0.947 154 D HN 0.540 nan 8.370 nan 0.000 0.509 155 Q N 0.406 120.235 119.800 0.048 0.000 3.075 155 Q HA 0.255 4.596 4.340 0.000 0.000 0.318 155 Q C -2.165 173.850 176.000 0.025 0.000 0.907 155 Q CA -1.561 54.264 55.803 0.036 0.000 0.882 155 Q CB 2.027 30.789 28.738 0.041 0.000 1.386 155 Q HN -0.039 nan 8.270 nan 0.000 0.408 156 P HA -0.245 nan 4.420 nan 0.000 0.216 156 P C 0.962 178.263 177.300 0.002 0.000 1.153 156 P CA 1.446 64.550 63.100 0.006 0.000 0.858 156 P CB 0.308 32.009 31.700 0.002 0.000 0.789 157 A N -0.900 121.923 122.820 0.005 0.000 2.209 157 A HA 0.171 4.491 4.320 0.000 0.000 0.212 157 A C 2.039 179.624 177.584 0.003 0.000 1.158 157 A CA 1.292 53.330 52.037 0.002 0.000 0.742 157 A CB -1.101 17.901 19.000 0.002 0.000 0.790 157 A HN 0.206 nan 8.150 nan 0.000 0.472 158 A N -0.647 122.177 122.820 0.008 0.000 2.195 158 A HA 0.418 4.738 4.320 0.000 0.000 0.210 158 A C 0.763 178.352 177.584 0.008 0.000 1.165 158 A CA 0.048 52.090 52.037 0.009 0.000 0.806 158 A CB -0.201 18.810 19.000 0.017 0.000 0.847 158 A HN 0.208 nan 8.150 nan 0.000 0.482 159 V N 2.538 122.455 119.914 0.005 0.000 2.540 159 V HA 0.112 4.232 4.120 0.000 0.000 0.297 159 V C -2.056 174.034 176.094 -0.006 0.000 1.024 159 V CA -0.974 61.327 62.300 0.001 0.000 1.105 159 V CB 0.190 32.007 31.823 -0.009 0.000 0.938 159 V HN 0.314 nan 8.190 nan 0.000 0.482 160 P HA 0.163 nan 4.420 nan 0.000 0.269 160 P C -0.202 177.087 177.300 -0.019 0.000 1.209 160 P CA -0.483 62.611 63.100 -0.009 0.000 0.776 160 P CB 0.350 32.049 31.700 -0.002 0.000 0.876 161 R N 3.033 123.522 120.500 -0.019 0.000 2.419 161 R HA 0.242 4.582 4.340 0.000 0.000 0.305 161 R C -1.269 175.016 176.300 -0.026 0.000 1.242 161 R CA -0.292 55.794 56.100 -0.023 0.000 1.105 161 R CB -0.900 29.389 30.300 -0.018 0.000 1.116 161 R HN 0.242 nan 8.270 nan 0.000 0.523 162 V N 3.599 123.490 119.914 -0.039 0.000 2.481 162 V HA 0.245 4.365 4.120 0.000 0.000 0.286 162 V C 0.485 176.555 176.094 -0.041 0.000 1.042 162 V CA -0.576 61.698 62.300 -0.044 0.000 0.928 162 V CB 1.886 33.666 31.823 -0.072 0.000 0.986 162 V HN 0.587 nan 8.190 nan 0.000 0.462 163 T N 7.007 121.543 114.554 -0.029 0.000 2.779 163 T HA 0.439 4.789 4.350 0.000 0.000 0.296 163 T C -0.130 174.560 174.700 -0.015 0.000 0.938 163 T CA 0.051 62.139 62.100 -0.020 0.000 1.119 163 T CB -0.074 68.785 68.868 -0.015 0.000 0.891 163 T HN 0.333 nan 8.240 nan 0.000 0.526 164 L N 2.534 123.755 121.223 -0.004 0.000 2.331 164 L HA 0.625 4.966 4.340 0.000 0.000 0.275 164 L C 1.247 178.126 176.870 0.015 0.000 1.022 164 L CA -1.170 53.684 54.840 0.024 0.000 0.812 164 L CB 1.179 43.271 42.059 0.055 0.000 1.257 164 L HN 0.689 nan 8.230 nan 0.000 0.435 165 G N 0.212 109.025 108.800 0.020 0.000 2.634 165 G HA2 0.190 4.151 3.960 0.000 0.000 0.255 165 G HA3 0.190 4.151 3.960 0.000 0.000 0.255 165 G C -0.041 174.857 174.900 -0.004 0.000 1.205 165 G CA -0.246 44.855 45.100 0.001 0.000 0.884 165 G HN 0.520 nan 8.290 nan 0.000 0.549 166 T N -1.130 113.415 114.554 -0.015 0.000 2.940 166 T HA 0.391 4.741 4.350 0.000 0.000 0.309 166 T C 1.614 176.299 174.700 -0.024 0.000 1.056 166 T CA 1.729 63.818 62.100 -0.020 0.000 1.137 166 T CB 0.002 68.857 68.868 -0.022 0.000 0.976 166 T HN 2.048 nan 8.240 nan 0.000 0.547 167 G N 3.810 112.593 108.800 -0.028 0.000 2.148 167 G HA2 -0.223 3.737 3.960 0.000 0.000 0.254 167 G HA3 -0.223 3.737 3.960 0.000 0.000 0.254 167 G C 0.063 174.938 174.900 -0.041 0.000 0.981 167 G CA 0.368 45.449 45.100 -0.032 0.000 0.670 167 G HN 0.862 nan 8.290 nan 0.000 0.528 168 R N 0.078 120.556 120.500 -0.037 0.000 2.621 168 R HA 0.638 4.979 4.340 0.000 0.000 0.292 168 R C 0.058 176.334 176.300 -0.039 0.000 0.969 168 R CA -0.660 55.419 56.100 -0.036 0.000 0.887 168 R CB 1.514 31.832 30.300 0.029 0.000 1.180 168 R HN 0.574 nan 8.270 nan 0.000 0.450 169 Q N 2.486 122.225 119.800 -0.102 0.000 2.495 169 Q HA 0.648 4.988 4.340 0.000 0.000 0.287 169 Q C -1.521 174.448 176.000 -0.052 0.000 1.078 169 Q CA -1.104 54.608 55.803 -0.151 0.000 0.793 169 Q CB 2.508 31.023 28.738 -0.372 0.000 1.459 169 Q HN 0.513 nan 8.270 nan 0.000 0.422 170 L N 0.765 121.972 121.223 -0.027 0.000 2.410 170 L HA 0.655 4.995 4.340 0.000 0.000 0.270 170 L C -1.473 175.390 176.870 -0.010 0.000 0.983 170 L CA -0.370 54.506 54.840 0.059 0.000 0.822 170 L CB 2.521 44.608 42.059 0.047 0.000 1.285 170 L HN 0.810 nan 8.230 nan 0.000 0.409 171 S N 3.148 118.843 115.700 -0.008 0.000 2.473 171 S HA 0.590 5.061 4.470 0.000 0.000 0.307 171 S C -0.719 173.834 174.600 -0.077 0.000 1.094 171 S CA -0.510 57.677 58.200 -0.021 0.000 1.070 171 S CB 1.877 65.088 63.200 0.019 0.000 1.019 171 S HN 0.381 nan 8.310 nan 0.000 0.480 172 V N 4.963 124.833 119.914 -0.074 0.000 2.370 172 V HA 0.434 4.554 4.120 0.000 0.000 0.279 172 V C -0.765 175.249 176.094 -0.134 0.000 1.029 172 V CA -0.661 61.579 62.300 -0.100 0.000 0.870 172 V CB 1.033 32.822 31.823 -0.057 0.000 0.984 172 V HN 0.622 nan 8.190 nan 0.000 0.451 173 L N 4.383 125.465 121.223 -0.235 0.000 2.319 173 L HA 0.526 4.866 4.340 0.000 0.000 0.281 173 L C 0.118 176.940 176.870 -0.080 0.000 1.005 173 L CA -0.256 54.449 54.840 -0.225 0.000 0.828 173 L CB 1.431 43.178 42.059 -0.520 0.000 1.227 173 L HN 0.751 nan 8.230 nan 0.000 0.415 174 E N 2.593 122.786 120.200 -0.012 0.000 2.338 174 E HA 0.467 4.817 4.350 0.000 0.000 0.272 174 E C -0.572 176.079 176.600 0.085 0.000 1.029 174 E CA -0.405 56.017 56.400 0.037 0.000 0.872 174 E CB 1.485 31.199 29.700 0.023 0.000 1.015 174 E HN 0.458 nan 8.360 nan 0.000 0.417 197 E N 2.494 122.576 120.200 -0.197 0.000 2.130 197 E HA -0.207 4.143 4.350 0.000 0.000 0.196 197 E C 2.150 178.694 176.600 -0.093 0.000 0.998 197 E CA 1.590 57.909 56.400 -0.135 0.000 0.806 197 E CB -0.307 29.372 29.700 -0.034 0.000 0.738 197 E HN 0.719 nan 8.360 nan 0.000 0.459 198 R N 0.796 121.245 120.500 -0.085 0.000 2.127 198 R HA -0.120 4.220 4.340 0.000 0.000 0.238 198 R C 2.225 178.495 176.300 -0.051 0.000 1.134 198 R CA 1.553 57.626 56.100 -0.045 0.000 0.975 198 R CB -0.529 29.747 30.300 -0.040 0.000 0.865 198 R HN 0.130 nan 8.270 nan 0.000 0.447 199 R N 0.730 121.150 120.500 -0.134 0.000 2.080 199 R HA -0.140 4.200 4.340 0.000 0.000 0.236 199 R C 2.157 178.430 176.300 -0.044 0.000 1.137 199 R CA 1.925 57.947 56.100 -0.130 0.000 0.943 199 R CB -0.487 29.660 30.300 -0.255 0.000 0.846 199 R HN 0.301 nan 8.270 nan 0.000 0.431 200 F N 1.052 120.939 119.950 -0.104 0.000 2.091 200 F HA -0.277 4.251 4.527 0.000 0.000 0.299 200 F C 2.351 178.115 175.800 -0.060 0.000 1.103 200 F CA 0.894 58.811 58.000 -0.138 0.000 1.228 200 F CB -0.229 38.663 39.000 -0.179 0.000 0.984 200 F HN 0.074 nan 8.300 nan 0.000 0.477 201 L N -1.068 120.246 121.223 0.151 0.000 2.191 201 L HA -0.226 4.114 4.340 0.000 0.000 0.212 201 L C 2.422 179.328 176.870 0.061 0.000 1.103 201 L CA 1.259 56.144 54.840 0.074 0.000 0.769 201 L CB -0.512 41.572 42.059 0.042 0.000 0.908 201 L HN 0.105 nan 8.230 nan 0.000 0.438 202 S N -1.099 114.643 115.700 0.070 0.000 2.492 202 S HA -0.001 4.469 4.470 0.000 0.000 0.218 202 S C 1.606 176.267 174.600 0.100 0.000 1.016 202 S CA 0.194 58.433 58.200 0.066 0.000 0.916 202 S CB 0.193 63.422 63.200 0.048 0.000 0.791 202 S HN 0.450 nan 8.310 nan 0.000 0.513 203 E N 0.476 120.764 120.200 0.148 0.000 2.340 203 E HA 0.161 4.511 4.350 0.000 0.000 0.198 203 E C 0.382 177.118 176.600 0.227 0.000 0.961 203 E CA 0.345 56.873 56.400 0.215 0.000 0.905 203 E CB 1.025 30.907 29.700 0.304 0.000 0.884 203 E HN 0.491 nan 8.360 nan 0.000 0.491 204 V N -1.701 118.326 119.914 0.189 0.000 3.102 204 V HA 0.346 4.466 4.120 0.000 0.000 0.312 204 V C -0.245 175.888 176.094 0.066 0.000 1.135 204 V CA -0.854 61.540 62.300 0.157 0.000 1.022 204 V CB 2.232 34.166 31.823 0.186 0.000 1.056 204 V HN -0.209 nan 8.190 nan 0.000 0.436 205 D N -0.437 119.993 120.400 0.049 0.000 2.323 205 D HA 0.191 4.831 4.640 0.000 0.000 0.218 205 D C -0.399 175.683 176.300 -0.362 0.000 0.973 205 D CA 1.606 55.528 54.000 -0.130 0.000 0.890 205 D CB 0.409 41.178 40.800 -0.053 0.000 1.011 205 D HN 0.648 nan 8.370 nan 0.000 0.499 206 Y N -0.369 119.958 120.300 0.045 0.000 2.545 206 Y HA 0.520 5.071 4.550 0.000 0.000 0.348 206 Y C -0.273 175.617 175.900 -0.017 0.000 1.002 206 Y CA -0.874 57.242 58.100 0.027 0.000 1.039 206 Y CB 2.126 40.618 38.460 0.054 0.000 1.271 206 Y HN -0.343 nan 8.280 nan 0.000 0.467 207 L N 2.460 123.742 121.223 0.099 0.000 2.386 207 L HA 0.750 5.090 4.340 0.000 0.000 0.271 207 L C -1.324 175.532 176.870 -0.023 0.000 0.993 207 L CA -1.073 53.725 54.840 -0.071 0.000 0.819 207 L CB 2.032 43.906 42.059 -0.308 0.000 1.294 207 L HN 0.337 nan 8.230 nan 0.000 0.414 208 V N 1.638 121.549 119.914 -0.004 0.000 2.487 208 V HA 0.371 4.491 4.120 0.000 0.000 0.298 208 V C -0.617 175.383 176.094 -0.156 0.000 1.028 208 V CA -0.590 61.732 62.300 0.036 0.000 0.860 208 V CB 1.761 33.749 31.823 0.275 0.000 0.991 208 V HN 0.826 nan 8.190 nan 0.000 0.427 209 C N 5.747 124.835 119.300 -0.353 0.000 2.281 209 C HA 0.855 5.316 4.460 0.000 0.000 0.323 209 C C 0.273 175.166 174.990 -0.162 0.000 1.270 209 C CA -0.766 58.072 59.018 -0.300 0.000 1.559 209 C CB 0.154 27.475 27.740 -0.699 0.000 2.239 209 C HN 0.811 nan 8.230 nan 0.000 0.488 210 V N -0.161 119.779 119.914 0.043 0.000 3.156 210 V HA 0.752 4.872 4.120 0.000 0.000 0.310 210 V C -1.273 174.948 176.094 0.212 0.000 1.234 210 V CA -0.551 61.784 62.300 0.058 0.000 1.065 210 V CB 1.837 33.587 31.823 -0.123 0.000 1.088 210 V HN 0.559 nan 8.190 nan 0.000 0.451 211 D N -0.188 120.292 120.400 0.133 0.000 2.277 211 D HA 0.507 5.147 4.640 0.000 0.000 0.250 211 D C 0.564 176.778 176.300 -0.143 0.000 1.032 211 D CA -0.094 53.926 54.000 0.034 0.000 0.947 211 D CB 2.138 42.924 40.800 -0.022 0.000 1.159 211 D HN 0.456 nan 8.370 nan 0.000 0.460 212 V N 0.920 120.682 119.914 -0.252 0.000 2.788 212 V HA -0.102 4.018 4.120 0.000 0.000 0.251 212 V C 0.361 176.352 176.094 -0.172 0.000 1.068 212 V CA 0.991 63.035 62.300 -0.426 0.000 1.090 212 V CB -0.242 31.428 31.823 -0.255 0.000 0.710 212 V HN 0.537 nan 8.190 nan 0.000 0.467 213 D N 0.988 121.209 120.400 -0.299 0.000 2.885 213 D HA 0.131 4.771 4.640 0.000 0.000 0.234 213 D C 0.105 176.219 176.300 -0.311 0.000 1.129 213 D CA 0.207 53.807 54.000 -0.666 0.000 0.991 213 D CB -0.051 40.039 40.800 -1.184 0.000 1.137 213 D HN 0.303 nan 8.370 nan 0.000 0.459 214 M N 0.409 119.949 119.600 -0.100 0.000 2.843 214 M HA 0.419 4.899 4.480 0.000 0.000 0.273 214 M C -0.665 175.614 176.300 -0.036 0.000 1.286 214 M CA -0.594 54.547 55.300 -0.264 0.000 0.807 214 M CB 2.377 34.514 32.600 -0.772 0.000 1.684 214 M HN 0.220 nan 8.290 nan 0.000 0.458 215 E N 0.319 120.376 120.200 -0.238 0.000 2.352 215 E HA 0.619 4.969 4.350 0.000 0.000 0.280 215 E C -1.935 174.645 176.600 -0.033 0.000 0.930 215 E CA -0.644 55.757 56.400 0.002 0.000 0.765 215 E CB 1.761 31.504 29.700 0.071 0.000 1.219 215 E HN 0.324 nan 8.360 nan 0.000 0.434 216 F N 1.482 121.544 119.950 0.186 0.000 2.396 216 F HA 0.417 4.945 4.527 0.001 0.000 0.343 216 F C 1.502 177.284 175.800 -0.030 0.000 1.104 216 F CA -0.394 57.720 58.000 0.191 0.000 1.161 216 F CB 1.278 40.387 39.000 0.181 0.000 1.146 216 F HN 0.490 nan 8.300 nan 0.000 0.522 217 R N 0.125 120.580 120.500 -0.076 0.000 2.419 217 R HA 0.176 4.516 4.340 0.000 0.000 0.235 217 R C -0.464 175.489 176.300 -0.578 0.000 0.899 217 R CA 0.017 55.967 56.100 -0.249 0.000 1.048 217 R CB 0.562 30.793 30.300 -0.115 0.000 1.182 217 R HN 0.558 nan 8.270 nan 0.000 0.544 218 D N -1.168 118.875 120.400 -0.595 0.000 2.677 218 D HA 0.031 4.672 4.640 0.000 0.000 0.298 218 D C -1.408 174.871 176.300 -0.035 0.000 1.250 218 D CA -0.807 52.988 54.000 -0.342 0.000 0.888 218 D CB 1.069 41.815 40.800 -0.089 0.000 1.397 218 D HN -0.040 nan 8.370 nan 0.000 0.461 219 H N -0.170 118.961 119.070 0.103 0.000 3.125 219 H HA 0.314 4.870 4.556 0.000 0.000 0.310 219 H C -0.796 174.612 175.328 0.133 0.000 0.980 219 H CA 0.840 56.985 56.048 0.161 0.000 1.422 219 H CB 0.257 30.109 29.762 0.149 0.000 1.432 219 H HN -0.082 nan 8.280 nan 0.000 0.577 220 V N 6.313 126.006 119.914 -0.369 0.000 2.445 220 V HA 0.446 4.567 4.120 0.000 0.000 0.283 220 V C 0.647 176.391 176.094 -0.584 0.000 1.014 220 V CA 0.155 62.374 62.300 -0.135 0.000 0.852 220 V CB 1.185 33.218 31.823 0.351 0.000 1.021 220 V HN 1.040 nan 8.190 nan 0.000 0.435 221 G N 2.014 110.377 108.800 -0.728 0.000 3.217 221 G HA2 0.515 4.475 3.960 0.000 0.000 0.213 221 G HA3 0.515 4.475 3.960 0.000 0.000 0.213 221 G C 1.009 175.542 174.900 -0.610 0.000 1.294 221 G CA 0.226 44.938 45.100 -0.647 0.000 0.987 221 G HN 0.810 nan 8.290 nan 0.000 0.584 222 V N -0.379 119.129 119.914 -0.677 0.000 3.186 222 V HA -0.049 4.071 4.120 0.000 0.000 0.270 222 V C 2.184 177.737 176.094 -0.902 0.000 1.149 222 V CA 2.288 63.977 62.300 -1.017 0.000 1.160 222 V CB -0.681 30.345 31.823 -1.327 0.000 0.758 222 V HN 0.731 nan 8.190 nan 0.000 0.516 223 E N 2.695 122.497 120.200 -0.662 0.000 2.333 223 E HA -0.239 4.111 4.350 0.000 0.000 0.198 223 E C 1.989 178.177 176.600 -0.687 0.000 1.007 223 E CA 2.063 58.043 56.400 -0.699 0.000 0.845 223 E CB -0.613 28.349 29.700 -1.230 0.000 0.766 223 E HN 0.886 nan 8.360 nan 0.000 0.507 224 I N -1.522 118.590 120.570 -0.764 0.000 3.226 224 I HA 0.144 4.314 4.170 0.000 0.000 0.277 224 I C 0.880 176.526 176.117 -0.785 0.000 1.243 224 I CA -0.274 60.478 61.300 -0.913 0.000 1.459 224 I CB -0.091 37.238 38.000 -1.119 0.000 1.093 224 I HN -0.167 nan 8.210 nan 0.000 0.453 225 L N 2.393 123.184 121.223 -0.721 0.000 2.455 225 L HA 0.311 4.651 4.340 0.000 0.000 0.272 225 L C 0.291 177.009 176.870 -0.254 0.000 1.174 225 L CA 0.596 55.031 54.840 -0.674 0.000 0.869 225 L CB 0.508 41.793 42.059 -1.289 0.000 1.130 225 L HN 0.305 nan 8.230 nan 0.000 0.474 226 T N 2.287 116.865 114.554 0.040 0.000 2.686 226 T HA 0.247 4.597 4.350 0.000 0.000 0.308 226 T C -2.352 172.585 174.700 0.395 0.000 1.667 226 T CA -0.743 61.505 62.100 0.247 0.000 0.987 226 T CB 1.477 70.440 68.868 0.159 0.000 1.652 226 T HN 0.173 nan 8.240 nan 0.000 0.496 227 P HA 0.122 nan 4.420 nan 0.000 0.216 227 P C -0.286 177.127 177.300 0.189 0.000 1.153 227 P CA 0.799 64.035 63.100 0.227 0.000 0.858 227 P CB 0.163 31.955 31.700 0.154 0.000 0.789 228 L N -1.371 119.963 121.223 0.184 0.000 2.562 228 L HA 0.490 4.831 4.340 0.000 0.000 0.266 228 L C -1.525 175.441 176.870 0.161 0.000 0.949 228 L CA -1.218 53.689 54.840 0.113 0.000 0.879 228 L CB 0.971 43.079 42.059 0.082 0.000 1.278 228 L HN -0.150 nan 8.230 nan 0.000 0.404 229 F N 2.425 122.404 119.950 0.048 0.000 2.576 229 F HA 1.023 5.550 4.527 0.000 0.000 0.313 229 F C 0.001 175.779 175.800 -0.037 0.000 1.078 229 F CA -0.647 57.342 58.000 -0.018 0.000 0.921 229 F CB 1.629 40.574 39.000 -0.091 0.000 1.232 229 F HN 0.620 nan 8.300 nan 0.000 0.459 230 G N 0.374 109.259 108.800 0.142 0.000 2.537 230 G HA2 0.613 4.573 3.960 0.000 0.000 0.308 230 G HA3 0.613 4.573 3.960 0.000 0.000 0.308 230 G C -1.710 173.326 174.900 0.227 0.000 1.237 230 G CA -1.087 44.024 45.100 0.018 0.000 0.968 230 G HN 0.771 nan 8.290 nan 0.000 0.481 231 T N 1.126 115.824 114.554 0.241 0.000 2.824 231 T HA 0.405 4.756 4.350 0.000 0.000 0.282 231 T C 0.175 174.974 174.700 0.163 0.000 0.993 231 T CA -0.352 61.793 62.100 0.074 0.000 0.967 231 T CB 1.326 70.134 68.868 -0.101 0.000 0.960 231 T HN 0.335 nan 8.240 nan 0.000 0.441 232 L N 3.355 124.600 121.223 0.037 0.000 2.477 232 L HA 0.187 4.527 4.340 0.000 0.000 0.272 232 L C 0.884 177.868 176.870 0.190 0.000 1.157 232 L CA -0.420 54.454 54.840 0.057 0.000 0.889 232 L CB -0.096 41.949 42.059 -0.023 0.000 1.158 232 L HN 0.718 nan 8.230 nan 0.000 0.473 233 H N 6.349 125.522 119.070 0.171 0.000 3.004 233 H HA 0.025 4.582 4.556 0.000 0.000 0.316 233 H C -1.353 174.168 175.328 0.323 0.000 1.014 233 H CA -1.059 55.145 56.048 0.261 0.000 1.454 233 H CB 1.082 31.092 29.762 0.412 0.000 1.472 233 H HN 0.365 nan 8.280 nan 0.000 0.571 234 P HA -0.107 nan 4.420 nan 0.000 0.222 234 P C 1.002 178.467 177.300 0.275 0.000 1.147 234 P CA 1.493 64.759 63.100 0.277 0.000 0.790 234 P CB 0.204 31.787 31.700 -0.196 0.000 0.780 235 G N -2.168 106.879 108.800 0.412 0.000 3.042 235 G HA2 0.040 4.000 3.960 0.000 0.000 0.212 235 G HA3 0.040 4.000 3.960 0.000 0.000 0.212 235 G C 0.527 175.067 174.900 -0.599 0.000 1.166 235 G CA 0.005 45.013 45.100 -0.155 0.000 0.767 235 G HN 0.197 nan 8.290 nan 0.000 0.546 236 F N -1.114 118.885 119.950 0.083 0.000 2.899 236 F HA 0.185 4.712 4.527 0.000 0.000 0.337 236 F C 1.617 177.505 175.800 0.147 0.000 1.129 236 F CA -1.342 56.664 58.000 0.011 0.000 1.128 236 F CB -0.162 38.740 39.000 -0.163 0.000 1.154 236 F HN 0.212 nan 8.300 nan 0.000 0.531 237 Y N -0.547 119.958 120.300 0.342 0.000 2.333 237 Y HA 0.115 4.665 4.550 0.000 0.000 0.290 237 Y C 1.786 177.900 175.900 0.358 0.000 1.144 237 Y CA 1.351 59.661 58.100 0.350 0.000 1.228 237 Y CB -1.018 37.643 38.460 0.336 0.000 0.985 237 Y HN 0.008 nan 8.280 nan 0.000 0.542 238 G N -0.134 108.521 108.800 -0.242 0.000 3.277 238 G HA2 0.213 4.174 3.960 0.000 0.000 0.243 238 G HA3 0.213 4.174 3.960 0.000 0.000 0.243 238 G C -0.173 174.736 174.900 0.015 0.000 1.107 238 G CA -0.124 44.924 45.100 -0.087 0.000 0.771 238 G HN 0.274 nan 8.290 nan 0.000 0.544 239 S N 0.238 116.013 115.700 0.124 0.000 2.632 239 S HA 0.526 4.996 4.470 0.000 0.000 0.271 239 S C 0.464 175.079 174.600 0.024 0.000 1.260 239 S CA -0.427 57.844 58.200 0.118 0.000 1.010 239 S CB 1.593 64.947 63.200 0.256 0.000 0.965 239 S HN 0.182 nan 8.310 nan 0.000 0.534 240 S N 1.041 116.656 115.700 -0.143 0.000 2.592 240 S HA 0.104 4.574 4.470 0.000 0.000 0.271 240 S C 1.685 175.819 174.600 -0.777 0.000 1.326 240 S CA -0.738 57.278 58.200 -0.305 0.000 1.024 240 S CB 0.604 63.685 63.200 -0.198 0.000 0.921 240 S HN 0.756 nan 8.310 nan 0.000 0.527 241 R N 1.490 121.410 120.500 -0.966 0.000 2.127 241 R HA -0.126 4.214 4.340 0.000 0.000 0.238 241 R C 0.992 176.813 176.300 -0.799 0.000 1.134 241 R CA 1.538 56.754 56.100 -1.473 0.000 0.975 241 R CB -0.393 29.529 30.300 -0.630 0.000 0.865 241 R HN 0.430 nan 8.270 nan 0.000 0.447 242 E N 1.293 121.239 120.200 -0.422 0.000 2.209 242 E HA -0.097 4.253 4.350 0.000 0.000 0.196 242 E C 1.859 178.348 176.600 -0.185 0.000 0.993 242 E CA 1.596 57.866 56.400 -0.217 0.000 0.819 242 E CB -0.142 29.477 29.700 -0.136 0.000 0.745 242 E HN 0.573 nan 8.360 nan 0.000 0.477 243 A N -0.040 122.644 122.820 -0.227 0.000 2.178 243 A HA 0.106 4.426 4.320 0.000 0.000 0.211 243 A C 0.500 178.086 177.584 0.003 0.000 1.157 243 A CA -0.302 51.695 52.037 -0.066 0.000 0.780 243 A CB -0.307 18.690 19.000 -0.005 0.000 0.828 243 A HN 0.164 nan 8.150 nan 0.000 0.476 244 F N 1.248 120.985 119.950 -0.356 0.000 2.607 244 F HA 0.039 4.566 4.527 0.000 0.000 0.374 244 F C 1.474 176.781 175.800 -0.822 0.000 1.104 244 F CA 0.377 57.863 58.000 -0.857 0.000 1.296 244 F CB 0.750 39.075 39.000 -1.125 0.000 1.085 244 F HN 0.170 nan 8.300 nan 0.000 0.584 245 T N 1.014 114.958 114.554 -1.018 0.000 3.467 245 T HA 0.201 4.551 4.350 0.000 0.000 0.232 245 T C -0.161 174.564 174.700 0.041 0.000 0.876 245 T CA -0.366 61.501 62.100 -0.389 0.000 0.939 245 T CB -1.132 67.576 68.868 -0.267 0.000 1.165 245 T HN 0.348 nan 8.240 nan 0.000 0.615 246 Y N 0.798 121.163 120.300 0.107 0.000 2.335 246 Y HA 0.277 4.828 4.550 0.000 0.000 0.348 246 Y C 1.150 177.131 175.900 0.134 0.000 1.280 246 Y CA -1.356 56.861 58.100 0.196 0.000 1.504 246 Y CB 0.481 39.026 38.460 0.141 0.000 1.366 246 Y HN 0.238 nan 8.280 nan 0.000 0.621 247 E N 1.221 121.582 120.200 0.269 0.000 2.324 247 E HA 0.043 4.394 4.350 0.000 0.000 0.271 247 E C -0.072 176.657 176.600 0.215 0.000 1.028 247 E CA -0.112 56.379 56.400 0.151 0.000 0.890 247 E CB 0.567 30.292 29.700 0.043 0.000 1.004 247 E HN 0.383 nan 8.360 nan 0.000 0.431 248 R N 3.757 124.381 120.500 0.207 0.000 2.362 248 R HA 0.199 4.539 4.340 0.000 0.000 0.227 248 R C -0.067 176.404 176.300 0.284 0.000 0.905 248 R CA -0.017 56.259 56.100 0.292 0.000 1.067 248 R CB 0.070 30.481 30.300 0.184 0.000 1.078 248 R HN 0.399 nan 8.270 nan 0.000 0.516 249 R N 1.279 121.857 120.500 0.130 0.000 2.221 249 R HA 0.190 4.530 4.340 0.000 0.000 0.327 249 R C -1.750 174.365 176.300 -0.308 0.000 1.033 249 R CA -1.713 54.340 56.100 -0.078 0.000 0.887 249 R CB 0.923 31.187 30.300 -0.060 0.000 1.057 249 R HN -0.193 nan 8.270 nan 0.000 0.455 250 P HA -0.161 nan 4.420 nan 0.000 0.223 250 P C 0.390 177.466 177.300 -0.374 0.000 1.144 250 P CA 1.040 63.534 63.100 -1.010 0.000 0.783 250 P CB 0.364 31.582 31.700 -0.804 0.000 0.771 251 Q N -1.321 118.342 119.800 -0.227 0.000 2.472 251 Q HA 0.057 4.397 4.340 0.000 0.000 0.208 251 Q C 0.807 176.771 176.000 -0.060 0.000 0.958 251 Q CA 0.449 56.183 55.803 -0.116 0.000 0.932 251 Q CB -0.330 28.354 28.738 -0.090 0.000 1.007 251 Q HN 0.097 nan 8.270 nan 0.000 0.508 252 S N -0.498 115.176 115.700 -0.044 0.000 2.525 252 S HA 0.147 4.617 4.470 0.000 0.000 0.290 252 S C 0.714 175.340 174.600 0.043 0.000 1.152 252 S CA -0.680 57.523 58.200 0.006 0.000 1.072 252 S CB 0.949 64.147 63.200 -0.003 0.000 1.027 252 S HN 0.039 nan 8.310 nan 0.000 0.500 253 Q N 2.516 122.351 119.800 0.059 0.000 2.364 253 Q HA 0.027 4.367 4.340 0.000 0.000 0.207 253 Q C 1.691 177.703 176.000 0.019 0.000 0.970 253 Q CA 1.230 57.078 55.803 0.075 0.000 0.888 253 Q CB -0.470 28.347 28.738 0.131 0.000 0.951 253 Q HN 0.771 nan 8.270 nan 0.000 0.469 254 A N -0.296 122.452 122.820 -0.120 0.000 2.275 254 A HA -0.008 4.312 4.320 0.000 0.000 0.212 254 A C 0.337 177.871 177.584 -0.083 0.000 1.201 254 A CA -0.501 51.387 52.037 -0.249 0.000 0.843 254 A CB -0.407 18.204 19.000 -0.648 0.000 0.873 254 A HN 0.274 nan 8.150 nan 0.000 0.492 255 Y N 0.921 121.154 120.300 -0.112 0.000 2.810 255 Y HA 0.274 4.824 4.550 0.000 0.000 0.332 255 Y C -0.347 175.506 175.900 -0.078 0.000 1.243 255 Y CA 0.004 58.063 58.100 -0.068 0.000 1.537 255 Y CB -0.052 38.381 38.460 -0.044 0.000 1.265 255 Y HN 0.219 nan 8.280 nan 0.000 0.572 256 I N 9.556 129.744 120.570 -0.637 0.000 2.500 256 I HA 0.262 4.432 4.170 0.000 0.000 0.286 256 I C -2.332 173.416 176.117 -0.616 0.000 1.063 256 I CA -2.194 58.709 61.300 -0.660 0.000 1.062 256 I CB 2.117 39.802 38.000 -0.525 0.000 1.223 256 I HN 0.510 nan 8.210 nan 0.000 0.435 257 P HA 0.069 nan 4.420 nan 0.000 0.271 257 P C 0.135 177.402 177.300 -0.054 0.000 1.233 257 P CA -0.327 62.608 63.100 -0.276 0.000 0.789 257 P CB 1.059 32.659 31.700 -0.167 0.000 0.951 258 K N 1.064 121.474 120.400 0.017 0.000 2.281 258 K HA -0.141 4.180 4.320 0.000 0.000 0.203 258 K C 0.971 177.568 176.600 -0.005 0.000 1.046 258 K CA 1.599 57.898 56.287 0.019 0.000 0.938 258 K CB -0.656 31.853 32.500 0.014 0.000 0.737 258 K HN 0.610 nan 8.250 nan 0.000 0.458 259 D N -0.145 120.249 120.400 -0.010 0.000 2.342 259 D HA 0.029 4.669 4.640 0.000 0.000 0.221 259 D C 0.062 176.354 176.300 -0.013 0.000 1.101 259 D CA -0.014 53.975 54.000 -0.017 0.000 0.837 259 D CB 0.056 40.847 40.800 -0.014 0.000 0.938 259 D HN 0.103 nan 8.370 nan 0.000 0.508 260 E N -0.370 119.829 120.200 -0.002 0.000 2.281 260 E HA 0.635 4.985 4.350 0.000 0.000 0.262 260 E C -0.293 176.375 176.600 0.114 0.000 0.933 260 E CA -1.167 55.233 56.400 0.001 0.000 0.809 260 E CB 2.123 31.775 29.700 -0.080 0.000 1.242 260 E HN 0.187 nan 8.360 nan 0.000 0.418 261 G N 1.519 110.385 108.800 0.111 0.000 2.841 261 G HA2 -0.101 3.860 3.960 0.000 0.000 0.684 261 G HA3 -0.101 3.860 3.960 0.000 0.000 0.684 261 G C -0.531 174.504 174.900 0.225 0.000 1.273 261 G CA -0.655 44.621 45.100 0.294 0.000 0.811 261 G HN 0.529 nan 8.290 nan 0.000 0.631 262 D N 0.236 120.748 120.400 0.188 0.000 2.414 262 D HA 0.276 4.917 4.640 0.000 0.000 0.237 262 D C 0.711 176.717 176.300 -0.491 0.000 0.975 262 D CA 1.340 55.257 54.000 -0.139 0.000 0.917 262 D CB 0.332 41.192 40.800 0.100 0.000 1.061 262 D HN 0.346 nan 8.370 nan 0.000 0.480 263 F N -1.305 118.774 119.950 0.216 0.000 2.685 263 F HA 0.323 4.851 4.527 0.000 0.000 0.315 263 F C -0.988 174.441 175.800 -0.618 0.000 1.126 263 F CA -1.339 56.555 58.000 -0.177 0.000 0.950 263 F CB 1.489 40.222 39.000 -0.444 0.000 1.360 263 F HN -0.298 nan 8.300 nan 0.000 0.469 264 Y N 1.976 121.727 120.300 -0.916 0.000 2.417 264 Y HA 0.506 5.056 4.550 0.001 0.000 0.336 264 Y C -1.265 174.420 175.900 -0.359 0.000 0.961 264 Y CA -1.209 56.394 58.100 -0.828 0.000 1.215 264 Y CB 0.066 37.716 38.460 -1.351 0.000 1.120 264 Y HN 0.385 nan 8.280 nan 0.000 0.499 265 Y N 4.723 124.790 120.300 -0.387 0.000 2.354 265 Y HA 0.426 4.976 4.550 0.001 0.000 0.322 265 Y C -0.198 175.546 175.900 -0.260 0.000 1.253 265 Y CA -0.920 57.068 58.100 -0.188 0.000 1.272 265 Y CB 0.803 39.221 38.460 -0.070 0.000 1.255 265 Y HN 0.381 nan 8.280 nan 0.000 0.500 266 L N 1.249 122.568 121.223 0.160 0.000 2.349 266 L HA 0.263 4.603 4.340 0.000 0.000 0.275 266 L C 1.359 178.324 176.870 0.157 0.000 1.115 266 L CA 0.093 55.025 54.840 0.153 0.000 0.820 266 L CB 0.962 43.130 42.059 0.182 0.000 1.135 266 L HN 1.023 nan 8.230 nan 0.000 0.445 267 G N 2.312 111.187 108.800 0.125 0.000 2.623 267 G HA2 -0.108 3.852 3.960 0.000 0.000 0.214 267 G HA3 -0.108 3.852 3.960 0.000 0.000 0.214 267 G C 1.156 176.206 174.900 0.249 0.000 1.138 267 G CA -0.080 45.092 45.100 0.120 0.000 0.794 267 G HN 0.751 nan 8.290 nan 0.000 0.535 268 R N -1.095 119.546 120.500 0.235 0.000 2.426 268 R HA 0.423 4.764 4.340 0.000 0.000 0.263 268 R C -0.554 175.953 176.300 0.345 0.000 0.961 268 R CA -0.409 55.830 56.100 0.232 0.000 1.086 268 R CB -0.269 30.107 30.300 0.127 0.000 1.186 268 R HN 0.253 nan 8.270 nan 0.000 0.537 269 F N 1.955 122.054 119.950 0.249 0.000 3.483 269 F HA 0.312 4.839 4.527 0.000 0.000 0.393 269 F C -1.810 174.154 175.800 0.273 0.000 1.240 269 F CA -1.388 56.745 58.000 0.221 0.000 1.320 269 F CB 1.033 40.193 39.000 0.268 0.000 1.965 269 F HN 0.042 nan 8.300 nan 0.000 0.715 270 F N 2.794 122.975 119.950 0.384 0.000 2.685 270 F HA 1.023 5.550 4.527 0.000 0.000 0.315 270 F C -0.492 174.978 175.800 -0.551 0.000 1.126 270 F CA -0.609 57.276 58.000 -0.192 0.000 0.950 270 F CB 1.599 40.467 39.000 -0.219 0.000 1.360 270 F HN 0.458 nan 8.300 nan 0.000 0.469 271 G N -0.796 107.223 108.800 -1.302 0.000 2.427 271 G HA2 0.713 4.673 3.960 0.000 0.000 0.306 271 G HA3 0.713 4.673 3.960 0.000 0.000 0.306 271 G C -0.793 173.705 174.900 -0.669 0.000 1.280 271 G CA -0.008 44.536 45.100 -0.928 0.000 0.837 271 G HN 2.187 nan 8.290 nan 0.000 0.482 272 G N -1.253 107.503 108.800 -0.073 0.000 2.332 272 G HA2 0.564 4.524 3.960 0.000 0.000 0.265 272 G HA3 0.564 4.524 3.960 0.000 0.000 0.265 272 G C 0.142 175.198 174.900 0.260 0.000 1.329 272 G CA 0.757 45.979 45.100 0.204 0.000 0.949 272 G HN 2.189 nan 8.290 nan 0.000 0.476 273 S N -0.564 115.232 115.700 0.159 0.000 2.584 273 S HA 0.392 4.862 4.470 0.000 0.000 0.270 273 S C 1.667 176.228 174.600 -0.066 0.000 1.346 273 S CA 0.296 58.449 58.200 -0.078 0.000 1.018 273 S CB 1.457 64.588 63.200 -0.115 0.000 0.899 273 S HN 1.474 nan 8.310 nan 0.000 0.542 274 V N 1.991 121.839 119.914 -0.110 0.000 2.287 274 V HA -0.249 3.872 4.120 0.000 0.000 0.248 274 V C 2.932 178.997 176.094 -0.048 0.000 1.053 274 V CA 2.427 64.678 62.300 -0.082 0.000 1.027 274 V CB -1.399 30.395 31.823 -0.048 0.000 0.646 274 V HN 1.033 nan 8.190 nan 0.000 0.447 275 Q N -0.298 119.477 119.800 -0.041 0.000 2.061 275 Q HA -0.263 4.078 4.340 0.000 0.000 0.204 275 Q C 2.283 178.270 176.000 -0.021 0.000 0.984 275 Q CA 2.047 57.836 55.803 -0.023 0.000 0.846 275 Q CB -0.099 28.628 28.738 -0.019 0.000 0.902 275 Q HN 0.612 nan 8.270 nan 0.000 0.421 276 E N -0.291 119.901 120.200 -0.014 0.000 2.107 276 E HA -0.109 4.241 4.350 0.000 0.000 0.191 276 E C 2.166 178.740 176.600 -0.042 0.000 0.982 276 E CA 0.937 57.335 56.400 -0.004 0.000 0.809 276 E CB -0.112 29.607 29.700 0.031 0.000 0.756 276 E HN 0.264 nan 8.360 nan 0.000 0.459 277 V N 1.688 121.579 119.914 -0.039 0.000 2.358 277 V HA -0.257 3.864 4.120 0.000 0.000 0.246 277 V C 2.377 178.433 176.094 -0.064 0.000 1.047 277 V CA 1.721 64.004 62.300 -0.029 0.000 1.035 277 V CB -0.468 31.331 31.823 -0.039 0.000 0.658 277 V HN 0.267 nan 8.190 nan 0.000 0.452 278 Q N -0.522 119.243 119.800 -0.059 0.000 2.167 278 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 278 Q C 2.423 178.361 176.000 -0.103 0.000 0.970 278 Q CA 1.378 57.148 55.803 -0.056 0.000 0.855 278 Q CB -0.215 28.515 28.738 -0.014 0.000 0.911 278 Q HN 0.529 nan 8.270 nan 0.000 0.438 279 R N 0.863 121.296 120.500 -0.112 0.000 2.081 279 R HA -0.119 4.221 4.340 0.000 0.000 0.235 279 R C 2.255 178.355 176.300 -0.332 0.000 1.131 279 R CA 0.934 56.955 56.100 -0.132 0.000 0.960 279 R CB -0.209 30.058 30.300 -0.055 0.000 0.856 279 R HN 0.276 nan 8.270 nan 0.000 0.436 280 L N 0.451 121.356 121.223 -0.530 0.000 2.027 280 L HA -0.153 4.187 4.340 0.000 0.000 0.206 280 L C 2.328 178.801 176.870 -0.661 0.000 1.074 280 L CA 2.175 56.367 54.840 -1.081 0.000 0.745 280 L CB -0.507 40.988 42.059 -0.941 0.000 0.898 280 L HN 0.410 nan 8.230 nan 0.000 0.433 281 T N -2.588 111.746 114.554 -0.366 0.000 2.788 281 T HA -0.276 4.075 4.350 0.000 0.000 0.268 281 T C 1.963 176.560 174.700 -0.172 0.000 1.044 281 T CA 1.398 63.358 62.100 -0.233 0.000 1.139 281 T CB -0.485 68.316 68.868 -0.112 0.000 0.867 281 T HN 0.413 nan 8.240 nan 0.000 0.454 282 R N 1.437 121.844 120.500 -0.156 0.000 2.075 282 R HA 0.141 4.481 4.340 0.000 0.000 0.232 282 R C 2.677 178.940 176.300 -0.062 0.000 1.126 282 R CA 1.259 57.315 56.100 -0.074 0.000 0.963 282 R CB -0.765 29.498 30.300 -0.062 0.000 0.858 282 R HN 0.455 nan 8.270 nan 0.000 0.435 283 A N 0.388 123.121 122.820 -0.145 0.000 1.898 283 A HA -0.188 4.132 4.320 0.000 0.000 0.216 283 A C 2.502 180.036 177.584 -0.084 0.000 1.181 283 A CA 1.424 53.411 52.037 -0.083 0.000 0.620 283 A CB -1.231 17.733 19.000 -0.060 0.000 0.819 283 A HN 0.640 nan 8.150 nan 0.000 0.442 284 C N -1.167 118.033 119.300 -0.167 0.000 2.429 284 C HA -0.136 4.324 4.460 0.000 0.000 0.277 284 C C 2.650 177.532 174.990 -0.180 0.000 1.262 284 C CA 1.647 60.565 59.018 -0.167 0.000 1.733 284 C CB -1.363 26.251 27.740 -0.210 0.000 2.010 284 C HN 0.788 nan 8.230 nan 0.000 0.483 285 H N 0.553 119.504 119.070 -0.199 0.000 2.321 285 H HA -0.119 4.437 4.556 0.000 0.000 0.300 285 H C 2.290 177.534 175.328 -0.140 0.000 1.087 285 H CA 2.446 58.394 56.048 -0.167 0.000 1.319 285 H CB -0.370 29.315 29.762 -0.128 0.000 1.379 285 H HN 0.627 nan 8.280 nan 0.000 0.501 286 Q N -0.491 119.218 119.800 -0.152 0.000 2.079 286 Q HA -0.073 4.267 4.340 0.000 0.000 0.200 286 Q C 2.567 178.473 176.000 -0.155 0.000 0.974 286 Q CA 1.112 56.815 55.803 -0.168 0.000 0.840 286 Q CB -0.106 28.599 28.738 -0.054 0.000 0.898 286 Q HN 0.593 nan 8.270 nan 0.000 0.430 287 A N 0.923 123.672 122.820 -0.118 0.000 1.902 287 A HA -0.159 4.161 4.320 0.000 0.000 0.217 287 A C 2.064 179.563 177.584 -0.142 0.000 1.181 287 A CA 1.294 53.301 52.037 -0.051 0.000 0.623 287 A CB -0.457 18.610 19.000 0.112 0.000 0.818 287 A HN 0.277 nan 8.150 nan 0.000 0.443 288 M N -1.211 118.152 119.600 -0.396 0.000 2.229 288 M HA -0.094 4.386 4.480 0.000 0.000 0.264 288 M C 2.289 178.470 176.300 -0.199 0.000 1.063 288 M CA 1.332 56.405 55.300 -0.377 0.000 1.114 288 M CB -0.442 31.894 32.600 -0.440 0.000 1.387 288 M HN 0.431 nan 8.290 nan 0.000 0.420 289 M N -0.571 118.882 119.600 -0.244 0.000 2.132 289 M HA -0.149 4.331 4.480 0.000 0.000 0.263 289 M C 2.169 178.404 176.300 -0.109 0.000 1.065 289 M CA 1.178 56.359 55.300 -0.198 0.000 1.122 289 M CB -0.455 31.982 32.600 -0.272 0.000 1.365 289 M HN 0.097 nan 8.290 nan 0.000 0.411 290 V N 0.517 120.379 119.914 -0.086 0.000 2.343 290 V HA -0.278 3.842 4.120 0.000 0.000 0.247 290 V C 1.676 177.758 176.094 -0.019 0.000 1.051 290 V CA 1.984 64.260 62.300 -0.040 0.000 1.036 290 V CB -0.747 31.065 31.823 -0.018 0.000 0.654 290 V HN 0.380 nan 8.190 nan 0.000 0.451 291 D N -0.628 119.773 120.400 0.000 0.000 2.117 291 D HA -0.195 4.446 4.640 0.000 0.000 0.197 291 D C 2.213 178.511 176.300 -0.004 0.000 0.987 291 D CA 1.396 55.409 54.000 0.022 0.000 0.829 291 D CB -0.196 40.654 40.800 0.084 0.000 0.961 291 D HN 0.529 nan 8.370 nan 0.000 0.460 292 Q N 0.031 119.817 119.800 -0.023 0.000 2.084 292 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 292 Q C 1.993 177.979 176.000 -0.025 0.000 0.978 292 Q CA 1.572 57.360 55.803 -0.026 0.000 0.844 292 Q CB -0.090 28.622 28.738 -0.042 0.000 0.898 292 Q HN 0.226 nan 8.270 nan 0.000 0.426 293 A N 0.915 123.717 122.820 -0.030 0.000 1.972 293 A HA -0.140 4.181 4.320 0.000 0.000 0.219 293 A C 1.563 179.135 177.584 -0.020 0.000 1.169 293 A CA 1.420 53.442 52.037 -0.026 0.000 0.635 293 A CB -0.341 18.641 19.000 -0.029 0.000 0.810 293 A HN 0.426 nan 8.150 nan 0.000 0.446 294 N N -0.460 118.229 118.700 -0.018 0.000 2.383 294 N HA 0.128 4.868 4.740 0.000 0.000 0.192 294 N C 0.952 176.451 175.510 -0.018 0.000 1.141 294 N CA 0.882 53.922 53.050 -0.018 0.000 0.851 294 N CB 0.207 38.685 38.487 -0.016 0.000 0.976 294 N HN 0.586 nan 8.380 nan 0.000 0.465 295 G N 1.636 110.426 108.800 -0.016 0.000 2.273 295 G HA2 -0.271 3.690 3.960 0.000 0.000 0.280 295 G HA3 -0.271 3.690 3.960 0.000 0.000 0.280 295 G C -0.098 174.792 174.900 -0.017 0.000 1.047 295 G CA 0.354 45.444 45.100 -0.016 0.000 0.869 295 G HN 0.437 nan 8.290 nan 0.000 0.502 296 I N -1.219 119.343 120.570 -0.014 0.000 2.769 296 I HA 0.734 4.904 4.170 0.000 0.000 0.298 296 I C -1.192 174.921 176.117 -0.007 0.000 1.128 296 I CA -1.360 59.930 61.300 -0.017 0.000 1.031 296 I CB 2.135 40.122 38.000 -0.021 0.000 1.235 296 I HN 0.058 nan 8.210 nan 0.000 0.423 297 E N 5.580 125.764 120.200 -0.027 0.000 2.218 297 E HA 0.641 4.991 4.350 0.000 0.000 0.263 297 E C -0.825 175.713 176.600 -0.103 0.000 0.879 297 E CA -0.553 55.828 56.400 -0.033 0.000 0.762 297 E CB 1.891 31.570 29.700 -0.034 0.000 1.166 297 E HN 0.696 nan 8.360 nan 0.000 0.415 298 A N 3.800 126.581 122.820 -0.064 0.000 2.531 298 A HA 0.044 4.364 4.320 0.000 0.000 0.236 298 A C 1.475 178.868 177.584 -0.318 0.000 1.062 298 A CA 0.418 52.379 52.037 -0.127 0.000 0.760 298 A CB 0.453 19.408 19.000 -0.074 0.000 0.995 298 A HN 0.850 nan 8.150 nan 0.000 0.501 299 V N 2.046 121.799 119.914 -0.269 0.000 2.317 299 V HA -0.226 3.895 4.120 0.000 0.000 0.251 299 V C 1.129 176.770 176.094 -0.754 0.000 1.065 299 V CA 2.287 64.309 62.300 -0.463 0.000 1.049 299 V CB -0.377 31.261 31.823 -0.309 0.000 0.651 299 V HN 0.876 nan 8.190 nan 0.000 0.450 300 W N -0.965 120.278 121.300 -0.094 0.000 2.570 300 W HA 0.438 5.099 4.660 0.000 0.000 0.410 300 W C 1.170 177.793 176.519 0.174 0.000 0.889 300 W CA -0.036 57.358 57.345 0.081 0.000 2.386 300 W CB -0.092 29.475 29.460 0.179 0.000 1.228 300 W HN 0.550 nan 8.180 nan 0.000 0.692 301 H N -1.146 118.045 119.070 0.201 0.000 1.452 301 H HA -0.366 4.190 4.556 0.000 0.000 0.090 301 H C 1.492 176.980 175.328 0.267 0.000 0.988 301 H CA 1.740 57.905 56.048 0.195 0.000 1.901 301 H CB -1.080 28.755 29.762 0.122 0.000 2.257 301 H HN 0.066 nan 8.280 nan 0.000 0.961 302 D N 0.597 121.194 120.400 0.329 0.000 2.158 302 D HA -0.173 4.468 4.640 0.000 0.000 0.197 302 D C 2.045 178.441 176.300 0.160 0.000 0.995 302 D CA 1.654 55.758 54.000 0.174 0.000 0.846 302 D CB -0.382 40.444 40.800 0.043 0.000 0.941 302 D HN 0.606 nan 8.370 nan 0.000 0.456 303 E N 0.758 121.078 120.200 0.199 0.000 2.110 303 E HA -0.137 4.213 4.350 0.000 0.000 0.193 303 E C 1.996 178.670 176.600 0.124 0.000 0.988 303 E CA 0.982 57.466 56.400 0.139 0.000 0.804 303 E CB 0.188 30.009 29.700 0.201 0.000 0.745 303 E HN -0.013 nan 8.360 nan 0.000 0.458 304 S N -0.380 115.441 115.700 0.202 0.000 2.368 304 S HA -0.152 4.319 4.470 0.000 0.000 0.225 304 S C 1.599 176.169 174.600 -0.050 0.000 1.030 304 S CA 1.381 59.646 58.200 0.108 0.000 0.999 304 S CB -0.363 62.869 63.200 0.052 0.000 0.844 304 S HN 0.457 nan 8.310 nan 0.000 0.459 305 H N 0.842 119.930 119.070 0.030 0.000 2.395 305 H HA 0.128 4.685 4.556 0.000 0.000 0.299 305 H C 2.069 177.372 175.328 -0.042 0.000 1.070 305 H CA 1.122 57.164 56.048 -0.009 0.000 1.356 305 H CB -0.252 29.494 29.762 -0.028 0.000 1.401 305 H HN 0.213 nan 8.280 nan 0.000 0.524 306 L N 0.314 121.546 121.223 0.014 0.000 2.083 306 L HA -0.190 4.150 4.340 0.000 0.000 0.209 306 L C 1.854 178.697 176.870 -0.046 0.000 1.083 306 L CA 1.374 56.146 54.840 -0.115 0.000 0.752 306 L CB -0.177 41.733 42.059 -0.248 0.000 0.899 306 L HN 0.302 nan 8.230 nan 0.000 0.433 307 N N 0.051 118.737 118.700 -0.023 0.000 2.188 307 N HA -0.217 4.523 4.740 0.000 0.000 0.184 307 N C 1.804 177.273 175.510 -0.067 0.000 1.018 307 N CA 1.197 54.254 53.050 0.013 0.000 0.858 307 N CB -0.009 38.486 38.487 0.014 0.000 0.989 307 N HN 0.249 nan 8.380 nan 0.000 0.426 308 K N 0.670 121.016 120.400 -0.090 0.000 2.057 308 K HA -0.118 4.202 4.320 0.000 0.000 0.206 308 K C 1.955 178.545 176.600 -0.016 0.000 1.050 308 K CA 0.953 57.175 56.287 -0.109 0.000 0.935 308 K CB -0.671 31.776 32.500 -0.088 0.000 0.715 308 K HN 0.156 nan 8.250 nan 0.000 0.439 309 Y N 0.679 120.937 120.300 -0.069 0.000 2.145 309 Y HA -0.088 4.463 4.550 0.000 0.000 0.286 309 Y C 1.559 177.457 175.900 -0.002 0.000 1.145 309 Y CA 1.804 59.891 58.100 -0.021 0.000 1.148 309 Y CB -0.051 38.324 38.460 -0.141 0.000 0.981 309 Y HN -0.007 nan 8.280 nan 0.000 0.507 310 L N -0.409 120.819 121.223 0.008 0.000 2.275 310 L HA -0.152 4.188 4.340 0.000 0.000 0.215 310 L C 2.201 179.003 176.870 -0.115 0.000 1.119 310 L CA 0.555 55.321 54.840 -0.125 0.000 0.790 310 L CB -0.500 41.345 42.059 -0.356 0.000 0.919 310 L HN 0.340 nan 8.230 nan 0.000 0.443 311 L N -0.271 120.903 121.223 -0.082 0.000 2.072 311 L HA -0.087 4.253 4.340 0.000 0.000 0.205 311 L C 2.595 179.321 176.870 -0.241 0.000 1.079 311 L CA 1.635 56.403 54.840 -0.120 0.000 0.752 311 L CB -0.420 41.548 42.059 -0.152 0.000 0.906 311 L HN 0.055 nan 8.230 nan 0.000 0.436 312 R N -0.756 119.581 120.500 -0.272 0.000 2.200 312 R HA 0.111 4.451 4.340 0.000 0.000 0.208 312 R C -0.052 175.829 176.300 -0.698 0.000 1.033 312 R CA 0.422 56.264 56.100 -0.430 0.000 1.000 312 R CB -0.724 29.331 30.300 -0.410 0.000 0.906 312 R HN 0.513 nan 8.270 nan 0.000 0.462 313 H N 0.548 119.315 119.070 -0.505 0.000 2.854 313 H HA 0.245 4.801 4.556 0.000 0.000 0.275 313 H C -0.526 174.552 175.328 -0.417 0.000 1.198 313 H CA -0.726 55.024 56.048 -0.497 0.000 1.489 313 H CB 0.817 30.130 29.762 -0.748 0.000 1.519 313 H HN -0.348 nan 8.280 nan 0.000 0.503 314 K N 3.763 123.915 120.400 -0.413 0.000 2.484 314 K HA 0.071 4.391 4.320 0.000 0.000 0.280 314 K C -2.311 174.159 176.600 -0.215 0.000 1.013 314 K CA -1.398 54.521 56.287 -0.613 0.000 1.029 314 K CB 0.164 31.818 32.500 -1.410 0.000 0.902 314 K HN 0.461 nan 8.250 nan 0.000 0.481 315 P HA 0.032 nan 4.420 nan 0.000 0.271 315 P C 0.473 177.993 177.300 0.366 0.000 1.218 315 P CA -0.133 63.068 63.100 0.168 0.000 0.780 315 P CB 0.453 32.232 31.700 0.131 0.000 0.901 316 T N -1.085 113.628 114.554 0.264 0.000 3.113 316 T HA 0.121 4.471 4.350 0.000 0.000 0.256 316 T C 0.576 175.407 174.700 0.218 0.000 1.131 316 T CA 0.595 62.854 62.100 0.265 0.000 1.074 316 T CB -0.021 68.964 68.868 0.195 0.000 0.944 316 T HN 0.377 nan 8.240 nan 0.000 0.516 317 K N 0.155 120.679 120.400 0.207 0.000 2.562 317 K HA 0.608 4.929 4.320 0.000 0.000 0.267 317 K C -2.015 174.645 176.600 0.099 0.000 0.938 317 K CA -0.773 55.568 56.287 0.090 0.000 0.840 317 K CB 3.175 35.666 32.500 -0.016 0.000 1.390 317 K HN -0.096 nan 8.250 nan 0.000 0.428 318 V N 3.626 123.530 119.914 -0.016 0.000 2.531 318 V HA 0.422 4.542 4.120 0.000 0.000 0.301 318 V C -0.499 175.442 176.094 -0.255 0.000 1.034 318 V CA -0.927 61.349 62.300 -0.041 0.000 0.865 318 V CB 1.634 33.422 31.823 -0.059 0.000 0.995 318 V HN 0.562 nan 8.190 nan 0.000 0.424 319 L N 3.927 124.951 121.223 -0.332 0.000 2.312 319 L HA 0.522 4.862 4.340 0.000 0.000 0.281 319 L C 0.925 177.526 176.870 -0.448 0.000 1.070 319 L CA -0.172 54.332 54.840 -0.560 0.000 0.805 319 L CB 1.676 43.212 42.059 -0.872 0.000 1.174 319 L HN 0.824 nan 8.230 nan 0.000 0.434 320 S N 2.070 117.428 115.700 -0.570 0.000 2.608 320 S HA 0.236 4.706 4.470 0.000 0.000 0.261 320 S C -1.945 172.408 174.600 -0.411 0.000 1.314 320 S CA -1.069 56.596 58.200 -0.891 0.000 0.992 320 S CB 0.682 62.695 63.200 -1.978 0.000 0.935 320 S HN 0.444 nan 8.310 nan 0.000 0.564 321 P HA -0.017 nan 4.420 nan 0.000 0.231 321 P C 0.742 178.038 177.300 -0.007 0.000 1.158 321 P CA 0.839 63.918 63.100 -0.034 0.000 0.763 321 P CB -0.113 31.627 31.700 0.068 0.000 0.805 322 E N -1.539 118.532 120.200 -0.215 0.000 2.209 322 E HA -0.199 4.151 4.350 0.000 0.000 0.196 322 E C 0.974 177.416 176.600 -0.263 0.000 0.993 322 E CA 1.067 57.286 56.400 -0.301 0.000 0.819 322 E CB -0.501 28.979 29.700 -0.367 0.000 0.745 322 E HN 0.453 nan 8.360 nan 0.000 0.477 323 Y N -0.249 120.018 120.300 -0.055 0.000 2.546 323 Y HA 0.209 4.759 4.550 0.000 0.000 0.287 323 Y C 0.635 176.751 175.900 0.361 0.000 1.158 323 Y CA 0.359 58.508 58.100 0.082 0.000 1.307 323 Y CB 0.553 38.888 38.460 -0.208 0.000 1.036 323 Y HN -0.061 nan 8.280 nan 0.000 0.532 324 L N 0.347 121.788 121.223 0.364 0.000 2.752 324 L HA 0.214 4.554 4.340 0.000 0.000 0.257 324 L C -1.711 175.308 176.870 0.249 0.000 0.968 324 L CA -0.331 54.718 54.840 0.349 0.000 0.953 324 L CB 0.836 43.133 42.059 0.397 0.000 1.286 324 L HN 0.132 nan 8.230 nan 0.000 0.443 325 W N 4.336 125.586 121.300 -0.083 0.000 2.975 325 W HA 0.456 5.117 4.660 0.000 0.000 0.342 325 W C -1.606 174.834 176.519 -0.132 0.000 1.168 325 W CA -0.413 56.865 57.345 -0.112 0.000 1.141 325 W CB 2.289 31.651 29.460 -0.165 0.000 1.445 325 W HN 0.399 nan 8.180 nan 0.000 0.560 326 D N 2.879 122.916 120.400 -0.605 0.000 2.389 326 D HA 0.070 4.710 4.640 0.000 0.000 0.256 326 D C 0.562 176.670 176.300 -0.321 0.000 1.239 326 D CA -0.103 53.684 54.000 -0.355 0.000 0.925 326 D CB 1.616 42.214 40.800 -0.338 0.000 1.145 326 D HN 0.527 nan 8.370 nan 0.000 0.542 327 Q N 2.472 122.298 119.800 0.044 0.000 2.167 327 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 327 Q C 1.601 177.661 176.000 0.100 0.000 0.970 327 Q CA 1.187 57.112 55.803 0.203 0.000 0.855 327 Q CB 0.342 29.200 28.738 0.199 0.000 0.911 327 Q HN 0.596 nan 8.270 nan 0.000 0.438 328 Q N -0.005 119.811 119.800 0.026 0.000 2.084 328 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 328 Q C 1.776 177.775 176.000 -0.001 0.000 0.978 328 Q CA 1.309 57.124 55.803 0.021 0.000 0.844 328 Q CB 0.063 28.802 28.738 0.003 0.000 0.898 328 Q HN 0.472 nan 8.270 nan 0.000 0.426 329 L N -0.424 120.762 121.223 -0.061 0.000 2.416 329 L HA 0.058 4.398 4.340 0.000 0.000 0.216 329 L C 1.486 178.301 176.870 -0.091 0.000 1.098 329 L CA 0.224 55.015 54.840 -0.082 0.000 0.840 329 L CB 0.321 42.303 42.059 -0.127 0.000 0.981 329 L HN 0.214 nan 8.230 nan 0.000 0.462 330 L N -1.496 119.663 121.223 -0.107 0.000 3.086 330 L HA 0.419 4.759 4.340 0.000 0.000 0.274 330 L C 1.196 178.248 176.870 0.304 0.000 1.184 330 L CA 0.114 54.943 54.840 -0.020 0.000 1.002 330 L CB 0.476 42.267 42.059 -0.447 0.000 1.383 330 L HN 0.260 nan 8.230 nan 0.000 0.582 331 G N 0.769 109.753 108.800 0.306 0.000 2.552 331 G HA2 -0.335 3.625 3.960 0.000 0.000 0.265 331 G HA3 -0.335 3.625 3.960 0.000 0.000 0.265 331 G C -1.052 174.184 174.900 0.561 0.000 1.234 331 G CA 0.168 45.495 45.100 0.378 0.000 0.944 331 G HN 0.190 nan 8.290 nan 0.000 0.568 332 W N 2.463 123.894 121.300 0.218 0.000 2.387 332 W HA 0.579 5.239 4.660 0.000 0.000 0.285 332 W C -2.324 174.213 176.519 0.030 0.000 1.011 332 W CA -2.312 55.073 57.345 0.068 0.000 1.576 332 W CB -0.133 29.335 29.460 0.014 0.000 1.540 332 W HN 0.535 nan 8.180 nan 0.000 0.383 333 P HA 0.211 nan 4.420 nan 0.000 0.269 333 P C 0.842 178.262 177.300 0.201 0.000 1.209 333 P CA 0.350 63.605 63.100 0.259 0.000 0.776 333 P CB 1.000 32.869 31.700 0.281 0.000 0.876 334 A N 2.103 124.990 122.820 0.112 0.000 1.978 334 A HA -0.157 4.164 4.320 0.000 0.000 0.220 334 A C 2.023 179.632 177.584 0.042 0.000 1.170 334 A CA 1.729 53.794 52.037 0.046 0.000 0.636 334 A CB -1.308 17.700 19.000 0.014 0.000 0.810 334 A HN 0.473 nan 8.150 nan 0.000 0.448 335 V N -0.338 119.606 119.914 0.051 0.000 2.913 335 V HA 0.046 4.166 4.120 0.000 0.000 0.260 335 V C 0.635 176.740 176.094 0.019 0.000 1.098 335 V CA 0.909 63.205 62.300 -0.007 0.000 1.121 335 V CB -0.397 31.436 31.823 0.017 0.000 0.714 335 V HN 0.440 nan 8.190 nan 0.000 0.487 336 L N 1.023 122.271 121.223 0.042 0.000 2.272 336 L HA 0.415 4.755 4.340 0.000 0.000 0.284 336 L C 1.364 178.348 176.870 0.190 0.000 1.045 336 L CA -0.198 54.642 54.840 -0.000 0.000 0.842 336 L CB 0.998 42.825 42.059 -0.386 0.000 1.224 336 L HN 0.149 nan 8.230 nan 0.000 0.430 337 R N 1.589 122.174 120.500 0.143 0.000 2.153 337 R HA 0.077 4.417 4.340 0.000 0.000 0.218 337 R C -0.055 176.384 176.300 0.232 0.000 1.072 337 R CA 0.795 56.994 56.100 0.165 0.000 0.990 337 R CB 0.235 30.579 30.300 0.075 0.000 0.889 337 R HN 0.489 nan 8.270 nan 0.000 0.452 338 K N 0.509 120.968 120.400 0.098 0.000 2.502 338 K HA 0.401 4.722 4.320 0.000 0.000 0.257 338 K C -1.255 175.162 176.600 -0.305 0.000 0.938 338 K CA -0.570 55.716 56.287 -0.000 0.000 0.819 338 K CB 2.548 35.038 32.500 -0.017 0.000 1.333 338 K HN -0.123 nan 8.250 nan 0.000 0.434 339 L N 3.815 124.756 121.223 -0.470 0.000 2.324 339 L HA 0.433 4.773 4.340 0.000 0.000 0.274 339 L C 0.868 177.550 176.870 -0.313 0.000 1.012 339 L CA -0.470 54.026 54.840 -0.573 0.000 0.859 339 L CB 1.052 42.581 42.059 -0.883 0.000 1.224 339 L HN 0.550 nan 8.230 nan 0.000 0.429 340 R N 2.055 122.411 120.500 -0.239 0.000 2.112 340 R HA 0.152 4.492 4.340 0.000 0.000 0.216 340 R C -0.243 176.090 176.300 0.055 0.000 1.080 340 R CA 0.804 56.827 56.100 -0.130 0.000 0.996 340 R CB 0.371 30.518 30.300 -0.254 0.000 0.902 340 R HN 0.262 nan 8.270 nan 0.000 0.449 341 F N 1.786 121.647 119.950 -0.148 0.000 2.562 341 F HA 0.329 4.857 4.527 0.001 0.000 0.319 341 F C -0.696 175.037 175.800 -0.112 0.000 1.154 341 F CA -0.993 56.879 58.000 -0.214 0.000 0.931 341 F CB 1.690 40.586 39.000 -0.174 0.000 1.198 341 F HN -0.090 nan 8.300 nan 0.000 0.444 342 T N 2.203 116.522 114.554 -0.392 0.000 2.901 342 T HA 0.887 5.237 4.350 0.000 0.000 0.293 342 T C -0.459 174.017 174.700 -0.374 0.000 1.084 342 T CA -0.851 61.076 62.100 -0.289 0.000 1.008 342 T CB 1.549 70.346 68.868 -0.117 0.000 1.170 342 T HN 0.842 nan 8.240 nan 0.000 0.509 343 A N 1.333 124.004 122.820 -0.248 0.000 2.407 343 A HA 0.614 4.934 4.320 0.000 0.000 0.248 343 A C 0.692 178.204 177.584 -0.119 0.000 1.082 343 A CA -0.479 51.431 52.037 -0.210 0.000 0.785 343 A CB -0.237 18.664 19.000 -0.165 0.000 1.020 343 A HN 1.675 nan 8.150 nan 0.000 0.489 344 V N 1.665 121.534 119.914 -0.076 0.000 2.465 344 V HA 0.573 4.694 4.120 0.000 0.000 0.279 344 V C -1.390 174.732 176.094 0.047 0.000 1.045 344 V CA -1.500 60.816 62.300 0.027 0.000 0.938 344 V CB 0.159 32.074 31.823 0.153 0.000 0.986 344 V HN 0.917 nan 8.190 nan 0.000 0.467 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.126 63.100 0.043 0.000 0.800 345 P CB 0.000 31.722 31.700 0.036 0.000 0.726