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 1lzi_1_A DATA FIRST_RESID 63 DATA SEQUENCE MVSLPRMVYP QPKVLTPCRK DVLVVTPWLA PIVWEGTFNI DILNEQFRLQ DATA SEQUENCE NTTIGLTVFA IKKYVAFLKL FLETAEKHFM VGHRVHYYVF TDQPAAVPRV DATA SEQUENCE TLGTGRQLSV LEVRXXXXXX XXXXXXXXXX XXXCERRFLS EVDYLVCVDV DATA SEQUENCE DMEFRDHVGV EILTPLFGTL HPGFYGSSRE AFTYERRPQS QAYIPKDEGD DATA SEQUENCE FYYLGGFFGG 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 0.000 176.293 176.300 -0.012 0.000 1.140 63 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 63 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 64 V N 3.294 123.203 119.914 -0.008 0.000 2.999 64 V HA 0.234 4.354 4.120 0.000 0.000 0.307 64 V C 0.197 176.291 176.094 -0.000 0.000 1.084 64 V CA 0.383 62.682 62.300 -0.001 0.000 1.155 64 V CB 1.336 33.160 31.823 0.002 0.000 0.975 64 V HN 0.624 nan 8.190 nan 0.000 0.490 65 S N 5.840 121.543 115.700 0.005 0.000 2.568 65 S HA 0.317 4.788 4.470 0.000 0.000 0.282 65 S C -0.128 174.481 174.600 0.014 0.000 1.338 65 S CA -0.360 57.846 58.200 0.010 0.000 1.045 65 S CB 0.426 63.634 63.200 0.013 0.000 0.873 65 S HN 0.598 nan 8.310 nan 0.000 0.516 66 L N 4.106 125.341 121.223 0.021 0.000 2.436 66 L HA 0.346 4.686 4.340 0.000 0.000 0.265 66 L C -1.373 175.519 176.870 0.037 0.000 1.168 66 L CA -1.502 53.357 54.840 0.031 0.000 0.815 66 L CB -0.001 42.084 42.059 0.044 0.000 1.109 66 L HN 0.481 nan 8.230 nan 0.000 0.462 67 P HA 0.153 nan 4.420 nan 0.000 0.279 67 P C -1.002 176.328 177.300 0.049 0.000 1.276 67 P CA -0.878 62.244 63.100 0.037 0.000 0.801 67 P CB 0.637 32.358 31.700 0.034 0.000 1.127 68 R N 0.913 121.434 120.500 0.036 0.000 2.585 68 R HA 0.253 4.593 4.340 0.000 0.000 0.275 68 R C -0.500 175.831 176.300 0.051 0.000 1.018 68 R CA 0.480 56.599 56.100 0.032 0.000 1.072 68 R CB -0.085 30.222 30.300 0.011 0.000 0.953 68 R HN 0.453 nan 8.270 nan 0.000 0.419 69 M N 3.886 123.524 119.600 0.064 0.000 2.433 69 M HA 0.300 4.781 4.480 0.000 0.000 0.290 69 M C -1.350 174.936 176.300 -0.023 0.000 1.173 69 M CA -1.110 54.257 55.300 0.113 0.000 0.905 69 M CB 2.702 35.483 32.600 0.301 0.000 1.692 69 M HN 0.274 nan 8.290 nan 0.000 0.462 70 V N 3.481 123.388 119.914 -0.011 0.000 2.357 70 V HA 0.630 4.750 4.120 0.000 0.000 0.284 70 V C -1.287 174.780 176.094 -0.044 0.000 1.018 70 V CA -0.443 61.778 62.300 -0.132 0.000 0.841 70 V CB 0.730 32.517 31.823 -0.060 0.000 0.991 70 V HN 0.813 nan 8.190 nan 0.000 0.437 71 Y N 3.553 123.856 120.300 0.005 0.000 2.656 71 Y HA 0.823 5.374 4.550 0.000 0.000 0.334 71 Y C -3.003 172.897 175.900 0.001 0.000 1.179 71 Y CA -3.317 54.785 58.100 0.003 0.000 1.050 71 Y CB 0.123 38.588 38.460 0.008 0.000 1.308 71 Y HN 0.428 nan 8.280 nan 0.000 0.456 72 P HA 0.100 nan 4.420 nan 0.000 0.265 72 P C -0.879 176.526 177.300 0.174 0.000 1.193 72 P CA -0.282 62.888 63.100 0.117 0.000 0.765 72 P CB 0.657 32.413 31.700 0.092 0.000 0.823 73 Q N 3.587 123.428 119.800 0.069 0.000 2.337 73 Q HA 0.140 4.480 4.340 0.000 0.000 0.270 73 Q C -1.987 174.069 176.000 0.094 0.000 1.002 73 Q CA -1.578 54.274 55.803 0.080 0.000 0.888 73 Q CB 0.134 28.885 28.738 0.023 0.000 1.222 73 Q HN 0.301 nan 8.270 nan 0.000 0.400 74 P HA 0.053 nan 4.420 nan 0.000 0.268 74 P C -1.421 175.907 177.300 0.046 0.000 1.205 74 P CA 0.278 63.422 63.100 0.074 0.000 0.771 74 P CB 0.437 32.182 31.700 0.076 0.000 0.858 75 K N 1.804 122.222 120.400 0.031 0.000 2.354 75 K HA 0.198 4.518 4.320 0.000 0.000 0.257 75 K C 0.892 177.502 176.600 0.016 0.000 1.062 75 K CA -0.505 55.793 56.287 0.019 0.000 0.971 75 K CB 0.918 33.425 32.500 0.011 0.000 1.305 75 K HN 0.082 nan 8.250 nan 0.000 0.449 76 V N 2.864 122.789 119.914 0.017 0.000 2.469 76 V HA -0.229 3.891 4.120 0.000 0.000 0.251 76 V C 1.419 177.519 176.094 0.010 0.000 1.064 76 V CA 1.627 63.937 62.300 0.015 0.000 1.066 76 V CB -0.360 31.473 31.823 0.016 0.000 0.667 76 V HN 0.683 nan 8.190 nan 0.000 0.461 77 L N -0.482 120.745 121.223 0.007 0.000 2.791 77 L HA 0.221 4.561 4.340 0.000 0.000 0.239 77 L C 0.114 176.984 176.870 -0.001 0.000 1.203 77 L CA 0.137 54.978 54.840 0.003 0.000 1.002 77 L CB -0.062 41.998 42.059 0.002 0.000 1.295 77 L HN 0.197 nan 8.230 nan 0.000 0.504 78 T N 0.204 114.758 114.554 -0.001 0.000 2.906 78 T HA 0.392 4.742 4.350 0.000 0.000 0.302 78 T C -2.373 172.322 174.700 -0.009 0.000 1.002 78 T CA -1.109 60.987 62.100 -0.007 0.000 0.988 78 T CB 2.002 70.865 68.868 -0.007 0.000 0.972 78 T HN -0.157 nan 8.240 nan 0.000 0.447 79 P HA 0.224 nan 4.420 nan 0.000 0.269 79 P C 0.531 177.815 177.300 -0.027 0.000 1.209 79 P CA -0.486 62.603 63.100 -0.018 0.000 0.776 79 P CB 0.497 32.182 31.700 -0.025 0.000 0.876 80 C N 1.599 120.884 119.300 -0.025 0.000 2.440 80 C HA -0.000 4.460 4.460 0.000 0.000 0.278 80 C C 0.984 175.936 174.990 -0.064 0.000 1.295 80 C CA 0.691 59.688 59.018 -0.034 0.000 1.738 80 C CB -0.931 26.800 27.740 -0.015 0.000 1.987 80 C HN 0.483 nan 8.230 nan 0.000 0.492 81 R N -0.002 120.449 120.500 -0.082 0.000 2.604 81 R HA 0.264 4.604 4.340 0.000 0.000 0.281 81 R C -0.430 175.800 176.300 -0.116 0.000 1.020 81 R CA -0.273 55.747 56.100 -0.133 0.000 0.899 81 R CB 1.049 31.208 30.300 -0.235 0.000 1.205 81 R HN 0.322 nan 8.270 nan 0.000 0.450 82 K N 0.547 120.880 120.400 -0.110 0.000 2.358 82 K HA 0.038 4.358 4.320 0.000 0.000 0.200 82 K C 0.177 176.719 176.600 -0.097 0.000 1.030 82 K CA 0.267 56.503 56.287 -0.084 0.000 1.097 82 K CB 0.648 33.112 32.500 -0.060 0.000 0.862 82 K HN 0.488 nan 8.250 nan 0.000 0.534 83 D N 0.113 120.423 120.400 -0.149 0.000 2.449 83 D HA -0.017 4.623 4.640 0.000 0.000 0.210 83 D C 0.619 176.792 176.300 -0.212 0.000 1.094 83 D CA 0.033 53.940 54.000 -0.155 0.000 0.846 83 D CB 0.267 40.971 40.800 -0.159 0.000 1.003 83 D HN -0.007 nan 8.370 nan 0.000 0.504 84 V N -2.448 117.280 119.914 -0.309 0.000 3.159 84 V HA 0.551 4.671 4.120 0.000 0.000 0.308 84 V C -0.922 175.050 176.094 -0.202 0.000 1.190 84 V CA -1.483 60.595 62.300 -0.369 0.000 1.037 84 V CB 2.116 33.289 31.823 -1.083 0.000 1.060 84 V HN -0.015 nan 8.190 nan 0.000 0.437 85 L N 3.018 124.236 121.223 -0.008 0.000 2.360 85 L HA 0.558 4.899 4.340 0.000 0.000 0.276 85 L C 0.883 177.865 176.870 0.186 0.000 1.121 85 L CA 0.837 55.739 54.840 0.102 0.000 0.845 85 L CB 1.535 43.713 42.059 0.199 0.000 1.143 85 L HN 0.928 nan 8.230 nan 0.000 0.452 86 V N 3.475 123.464 119.914 0.123 0.000 3.528 86 V HA 0.418 4.538 4.120 0.000 0.000 0.294 86 V C 0.096 176.262 176.094 0.120 0.000 1.404 86 V CA 0.155 62.569 62.300 0.191 0.000 1.065 86 V CB 0.349 32.248 31.823 0.128 0.000 0.904 86 V HN 0.477 nan 8.190 nan 0.000 0.435 87 V N 1.150 121.102 119.914 0.064 0.000 2.932 87 V HA 0.700 4.821 4.120 0.000 0.000 0.307 87 V C 0.140 176.190 176.094 -0.074 0.000 1.147 87 V CA 0.509 62.802 62.300 -0.011 0.000 0.951 87 V CB 2.505 34.322 31.823 -0.011 0.000 1.031 87 V HN 0.669 nan 8.190 nan 0.000 0.426 88 T N 3.360 117.765 114.554 -0.249 0.000 2.847 88 T HA 0.498 4.848 4.350 0.000 0.000 0.279 88 T C -1.996 172.415 174.700 -0.482 0.000 0.984 88 T CA -1.396 60.402 62.100 -0.503 0.000 0.988 88 T CB 1.293 69.358 68.868 -1.339 0.000 1.040 88 T HN 0.521 nan 8.240 nan 0.000 0.528 89 P HA 0.062 nan 4.420 nan 0.000 0.225 89 P C 0.389 177.728 177.300 0.065 0.000 1.148 89 P CA 0.683 63.739 63.100 -0.075 0.000 0.779 89 P CB -0.193 31.563 31.700 0.093 0.000 0.780 90 W N -1.801 119.561 121.300 0.103 0.000 3.223 90 W HA 0.512 5.172 4.660 0.000 0.000 0.389 90 W C -0.209 176.363 176.519 0.088 0.000 1.118 90 W CA -0.539 56.856 57.345 0.084 0.000 1.902 90 W CB -0.949 28.560 29.460 0.081 0.000 1.094 90 W HN -0.324 nan 8.180 nan 0.000 0.666 91 L N 0.357 121.530 121.223 -0.083 0.000 3.898 91 L HA -0.255 4.086 4.340 0.000 0.000 0.407 91 L C 0.633 177.491 176.870 -0.019 0.000 1.207 91 L CA 0.527 55.347 54.840 -0.033 0.000 0.931 91 L CB -2.200 39.890 42.059 0.052 0.000 2.014 91 L HN 0.381 nan 8.230 nan 0.000 0.858 92 A N 0.537 123.274 122.820 -0.139 0.000 2.309 92 A HA 0.768 5.088 4.320 0.000 0.000 0.298 92 A C -1.892 175.664 177.584 -0.045 0.000 1.165 92 A CA -1.231 50.804 52.037 -0.002 0.000 0.821 92 A CB 0.535 19.620 19.000 0.142 0.000 1.102 92 A HN 0.082 nan 8.150 nan 0.000 0.500 93 P HA 0.277 nan 4.420 nan 0.000 0.275 93 P C -0.792 176.498 177.300 -0.016 0.000 1.228 93 P CA 0.183 63.287 63.100 0.007 0.000 0.786 93 P CB 0.728 32.441 31.700 0.021 0.000 0.927 94 I N 2.085 122.665 120.570 0.016 0.000 2.339 94 I HA 0.178 4.348 4.170 0.000 0.000 0.290 94 I C 0.141 176.246 176.117 -0.020 0.000 0.994 94 I CA -1.159 60.113 61.300 -0.047 0.000 1.191 94 I CB 1.715 39.737 38.000 0.037 0.000 1.343 94 I HN -0.015 nan 8.210 nan 0.000 0.458 95 V N 6.306 126.097 119.914 -0.205 0.000 2.387 95 V HA 0.142 4.262 4.120 0.000 0.000 0.260 95 V C -0.666 175.396 176.094 -0.054 0.000 1.054 95 V CA -0.161 62.083 62.300 -0.093 0.000 0.967 95 V CB -0.551 31.099 31.823 -0.288 0.000 1.036 95 V HN 0.574 nan 8.190 nan 0.000 0.481 96 W N 1.962 123.378 121.300 0.193 0.000 2.864 96 W HA 0.583 5.243 4.660 0.000 0.000 0.343 96 W C 0.137 176.745 176.519 0.149 0.000 1.109 96 W CA -0.988 56.447 57.345 0.150 0.000 1.192 96 W CB 1.170 30.654 29.460 0.041 0.000 1.426 96 W HN 0.415 nan 8.180 nan 0.000 0.529 97 E N 0.675 121.065 120.200 0.316 0.000 2.414 97 E HA 0.371 4.721 4.350 0.000 0.000 0.263 97 E C 1.012 177.583 176.600 -0.048 0.000 1.000 97 E CA 1.890 58.302 56.400 0.019 0.000 0.914 97 E CB 0.438 30.143 29.700 0.008 0.000 0.948 97 E HN 0.695 nan 8.360 nan 0.000 0.444 98 G N 2.689 111.345 108.800 -0.241 0.000 2.179 98 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 98 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 98 G C 0.835 175.666 174.900 -0.115 0.000 0.990 98 G CA 0.733 45.734 45.100 -0.164 0.000 0.646 98 G HN 0.792 nan 8.290 nan 0.000 0.517 99 T N -1.716 112.787 114.554 -0.085 0.000 3.000 99 T HA 0.571 4.921 4.350 0.000 0.000 0.248 99 T C 0.756 175.511 174.700 0.092 0.000 1.034 99 T CA 0.880 63.016 62.100 0.060 0.000 1.060 99 T CB 0.038 69.037 68.868 0.218 0.000 0.983 99 T HN 1.246 nan 8.240 nan 0.000 0.482 100 F N 0.486 120.442 119.950 0.010 0.000 2.579 100 F HA 0.745 5.272 4.527 0.000 0.000 0.324 100 F C -0.665 175.106 175.800 -0.048 0.000 1.058 100 F CA -1.869 56.119 58.000 -0.020 0.000 0.944 100 F CB 1.032 40.023 39.000 -0.016 0.000 1.245 100 F HN -0.176 nan 8.300 nan 0.000 0.477 101 N N 2.581 121.354 118.700 0.123 0.000 2.469 101 N HA 0.166 4.906 4.740 0.000 0.000 0.253 101 N C 0.233 175.820 175.510 0.129 0.000 0.970 101 N CA -0.318 52.736 53.050 0.007 0.000 0.940 101 N CB 1.382 39.782 38.487 -0.145 0.000 1.128 101 N HN 0.910 nan 8.380 nan 0.000 0.503 102 I N 3.352 124.028 120.570 0.177 0.000 2.493 102 I HA -0.129 4.041 4.170 0.000 0.000 0.254 102 I C 1.271 177.441 176.117 0.088 0.000 1.160 102 I CA 1.161 62.569 61.300 0.179 0.000 1.445 102 I CB 0.028 38.096 38.000 0.114 0.000 1.086 102 I HN 0.505 nan 8.210 nan 0.000 0.433 103 D N 0.363 120.787 120.400 0.039 0.000 2.117 103 D HA -0.140 4.500 4.640 0.000 0.000 0.198 103 D C 2.329 178.645 176.300 0.027 0.000 0.982 103 D CA 1.563 55.585 54.000 0.036 0.000 0.828 103 D CB -0.128 40.690 40.800 0.030 0.000 0.967 103 D HN 0.378 nan 8.370 nan 0.000 0.464 104 I N 0.751 121.298 120.570 -0.038 0.000 2.179 104 I HA -0.230 3.940 4.170 0.000 0.000 0.242 104 I C 2.477 178.617 176.117 0.038 0.000 1.088 104 I CA 0.718 61.989 61.300 -0.050 0.000 1.357 104 I CB -0.197 37.700 38.000 -0.173 0.000 1.051 104 I HN -0.051 nan 8.210 nan 0.000 0.409 105 L N 0.375 121.644 121.223 0.077 0.000 2.046 105 L HA -0.216 4.125 4.340 0.000 0.000 0.208 105 L C 2.346 179.371 176.870 0.258 0.000 1.077 105 L CA 1.191 56.133 54.840 0.170 0.000 0.747 105 L CB -0.800 41.328 42.059 0.114 0.000 0.896 105 L HN 0.310 nan 8.230 nan 0.000 0.432 106 N N -0.192 118.626 118.700 0.195 0.000 2.104 106 N HA -0.185 4.555 4.740 0.000 0.000 0.190 106 N C 1.799 177.457 175.510 0.246 0.000 1.024 106 N CA 1.124 54.338 53.050 0.273 0.000 0.853 106 N CB -0.140 38.469 38.487 0.203 0.000 1.008 106 N HN 0.328 nan 8.380 nan 0.000 0.424 107 E N 1.240 121.525 120.200 0.143 0.000 2.051 107 E HA -0.164 4.186 4.350 0.000 0.000 0.192 107 E C 1.952 178.605 176.600 0.089 0.000 0.991 107 E CA 0.911 57.369 56.400 0.097 0.000 0.799 107 E CB -0.215 29.522 29.700 0.063 0.000 0.748 107 E HN 0.527 nan 8.360 nan 0.000 0.449 108 Q N -0.559 119.280 119.800 0.064 0.000 2.061 108 Q HA -0.152 4.189 4.340 0.000 0.000 0.204 108 Q C 2.126 178.062 176.000 -0.107 0.000 0.984 108 Q CA 1.467 57.233 55.803 -0.061 0.000 0.846 108 Q CB -0.236 28.403 28.738 -0.164 0.000 0.902 108 Q HN 0.247 nan 8.270 nan 0.000 0.421 109 F N -0.028 119.954 119.950 0.053 0.000 2.293 109 F HA -0.050 4.477 4.527 0.000 0.000 0.297 109 F C 2.398 178.289 175.800 0.152 0.000 1.089 109 F CA 0.557 58.597 58.000 0.066 0.000 1.377 109 F CB 0.110 39.067 39.000 -0.071 0.000 1.051 109 F HN -0.082 nan 8.300 nan 0.000 0.511 110 R N 0.403 121.110 120.500 0.346 0.000 2.092 110 R HA -0.019 4.321 4.340 0.000 0.000 0.231 110 R C 2.177 178.543 176.300 0.109 0.000 1.119 110 R CA 0.852 57.070 56.100 0.197 0.000 0.970 110 R CB -1.086 29.254 30.300 0.067 0.000 0.864 110 R HN 0.338 nan 8.270 nan 0.000 0.440 111 L N 1.062 122.331 121.223 0.077 0.000 2.353 111 L HA -0.144 4.196 4.340 0.000 0.000 0.220 111 L C 1.696 178.587 176.870 0.034 0.000 1.133 111 L CA 0.996 55.858 54.840 0.038 0.000 0.798 111 L CB -0.149 41.919 42.059 0.016 0.000 0.922 111 L HN 0.060 nan 8.230 nan 0.000 0.445 112 Q N -0.701 119.129 119.800 0.050 0.000 2.319 112 Q HA 0.023 4.363 4.340 0.000 0.000 0.202 112 Q C 0.195 176.250 176.000 0.091 0.000 0.896 112 Q CA -0.077 55.757 55.803 0.051 0.000 0.942 112 Q CB -0.017 28.737 28.738 0.027 0.000 1.083 112 Q HN 0.332 nan 8.270 nan 0.000 0.510 113 N N 1.381 120.146 118.700 0.109 0.000 2.714 113 N HA -0.135 4.605 4.740 0.000 0.000 0.253 113 N C -1.193 174.406 175.510 0.149 0.000 1.024 113 N CA 0.724 53.841 53.050 0.112 0.000 0.726 113 N CB -1.037 37.492 38.487 0.071 0.000 0.908 113 N HN 0.044 nan 8.380 nan 0.000 0.542 114 T N 1.175 115.864 114.554 0.224 0.000 2.888 114 T HA 0.202 4.552 4.350 0.000 0.000 0.301 114 T C 0.424 175.247 174.700 0.206 0.000 1.001 114 T CA 0.353 62.611 62.100 0.263 0.000 1.147 114 T CB 0.661 69.757 68.868 0.381 0.000 0.931 114 T HN 0.233 nan 8.240 nan 0.000 0.541 115 T N 3.981 118.647 114.554 0.188 0.000 2.792 115 T HA 0.559 4.910 4.350 0.000 0.000 0.280 115 T C -0.214 174.593 174.700 0.179 0.000 0.990 115 T CA -0.523 61.670 62.100 0.154 0.000 0.960 115 T CB 0.575 69.530 68.868 0.144 0.000 0.939 115 T HN 0.315 nan 8.240 nan 0.000 0.439 116 I N 2.541 123.191 120.570 0.135 0.000 2.362 116 I HA 0.521 4.691 4.170 0.000 0.000 0.289 116 I C 0.857 177.085 176.117 0.184 0.000 0.994 116 I CA -0.337 61.054 61.300 0.151 0.000 1.158 116 I CB 1.602 39.620 38.000 0.031 0.000 1.315 116 I HN 0.705 nan 8.210 nan 0.000 0.451 117 G N 5.890 114.813 108.800 0.205 0.000 2.356 117 G HA2 0.577 4.537 3.960 0.000 0.000 0.298 117 G HA3 0.577 4.537 3.960 0.000 0.000 0.298 117 G C -1.254 173.759 174.900 0.188 0.000 1.145 117 G CA -0.344 44.915 45.100 0.264 0.000 0.850 117 G HN 0.450 nan 8.290 nan 0.000 0.487 118 L N 2.785 124.124 121.223 0.193 0.000 2.343 118 L HA 0.636 4.976 4.340 0.000 0.000 0.278 118 L C 0.470 177.461 176.870 0.201 0.000 0.996 118 L CA -0.527 54.364 54.840 0.085 0.000 0.831 118 L CB 1.771 43.760 42.059 -0.118 0.000 1.232 118 L HN 0.611 nan 8.230 nan 0.000 0.413 119 T N 2.816 117.430 114.554 0.099 0.000 2.824 119 T HA 0.834 5.184 4.350 0.000 0.000 0.280 119 T C -0.331 174.395 174.700 0.044 0.000 0.995 119 T CA -0.398 61.789 62.100 0.144 0.000 1.009 119 T CB 1.508 70.438 68.868 0.104 0.000 0.955 119 T HN 0.801 nan 8.240 nan 0.000 0.452 120 V N -0.234 119.679 119.914 -0.001 0.000 3.087 120 V HA 0.835 4.955 4.120 0.000 0.000 0.306 120 V C -1.541 174.461 176.094 -0.154 0.000 1.187 120 V CA -1.459 60.787 62.300 -0.090 0.000 0.999 120 V CB 1.548 33.160 31.823 -0.352 0.000 1.049 120 V HN 0.837 nan 8.190 nan 0.000 0.431 121 F N 1.710 121.664 119.950 0.007 0.000 2.469 121 F HA 0.885 5.412 4.527 0.001 0.000 0.332 121 F C 0.571 176.373 175.800 0.004 0.000 1.103 121 F CA -0.276 57.754 58.000 0.050 0.000 0.979 121 F CB 2.287 41.276 39.000 -0.018 0.000 1.137 121 F HN 0.917 nan 8.300 nan 0.000 0.463 122 A N 5.128 128.054 122.820 0.177 0.000 2.815 122 A HA 0.660 4.980 4.320 0.000 0.000 0.318 122 A C -1.167 176.527 177.584 0.184 0.000 1.186 122 A CA -0.434 51.709 52.037 0.178 0.000 0.754 122 A CB -0.128 18.948 19.000 0.128 0.000 1.151 122 A HN 0.486 nan 8.150 nan 0.000 0.452 123 I N 1.891 122.570 120.570 0.182 0.000 2.437 123 I HA 0.381 4.551 4.170 0.000 0.000 0.298 123 I C 0.903 177.138 176.117 0.198 0.000 0.984 123 I CA -0.189 61.202 61.300 0.152 0.000 1.214 123 I CB 0.880 38.935 38.000 0.090 0.000 1.365 123 I HN 0.884 nan 8.210 nan 0.000 0.469 124 K N 3.649 124.140 120.400 0.152 0.000 1.779 124 K HA -0.312 4.009 4.320 0.000 0.000 0.128 124 K C 1.144 177.848 176.600 0.173 0.000 1.288 124 K CA 1.752 58.128 56.287 0.148 0.000 0.398 124 K CB -0.838 31.753 32.500 0.151 0.000 0.609 124 K HN 0.521 nan 8.250 nan 0.000 0.874 125 K N 0.221 120.733 120.400 0.187 0.000 2.360 125 K HA -0.122 4.198 4.320 0.000 0.000 0.201 125 K C 1.942 178.601 176.600 0.097 0.000 1.046 125 K CA 1.590 57.934 56.287 0.095 0.000 0.945 125 K CB -0.205 32.314 32.500 0.031 0.000 0.750 125 K HN 0.286 nan 8.250 nan 0.000 0.464 126 Y N 0.541 120.946 120.300 0.175 0.000 2.574 126 Y HA -0.141 4.409 4.550 0.000 0.000 0.294 126 Y C 2.107 178.153 175.900 0.245 0.000 1.142 126 Y CA 0.393 58.694 58.100 0.335 0.000 1.314 126 Y CB -0.539 38.073 38.460 0.254 0.000 0.991 126 Y HN -0.082 nan 8.280 nan 0.000 0.555 127 V N -2.626 117.420 119.914 0.220 0.000 2.720 127 V HA -0.218 3.902 4.120 0.000 0.000 0.256 127 V C 2.261 178.382 176.094 0.046 0.000 1.082 127 V CA 1.462 63.836 62.300 0.123 0.000 1.101 127 V CB -1.381 30.485 31.823 0.072 0.000 0.693 127 V HN 0.286 nan 8.190 nan 0.000 0.479 128 A N -0.070 122.706 122.820 -0.072 0.000 2.070 128 A HA 0.028 4.348 4.320 0.000 0.000 0.220 128 A C 1.836 179.264 177.584 -0.262 0.000 1.159 128 A CA 1.661 53.559 52.037 -0.231 0.000 0.656 128 A CB -0.870 17.881 19.000 -0.414 0.000 0.800 128 A HN 0.619 nan 8.150 nan 0.000 0.453 129 F N -0.643 119.308 119.950 0.003 0.000 2.743 129 F HA 0.158 4.685 4.527 0.000 0.000 0.297 129 F C 1.763 177.617 175.800 0.089 0.000 1.131 129 F CA 0.125 58.146 58.000 0.036 0.000 1.426 129 F CB -0.175 38.846 39.000 0.035 0.000 1.116 129 F HN 0.096 nan 8.300 nan 0.000 0.583 130 L N 0.235 121.582 121.223 0.207 0.000 2.046 130 L HA -0.249 4.092 4.340 0.000 0.000 0.208 130 L C 2.601 179.579 176.870 0.179 0.000 1.077 130 L CA 1.504 56.446 54.840 0.170 0.000 0.747 130 L CB -0.519 41.587 42.059 0.079 0.000 0.896 130 L HN 0.101 nan 8.230 nan 0.000 0.432 131 K N 0.290 120.757 120.400 0.111 0.000 2.009 131 K HA -0.252 4.068 4.320 0.000 0.000 0.210 131 K C 2.149 178.818 176.600 0.115 0.000 1.049 131 K CA 1.663 57.998 56.287 0.080 0.000 0.929 131 K CB -0.181 32.342 32.500 0.039 0.000 0.714 131 K HN 0.065 nan 8.250 nan 0.000 0.440 132 L N 0.664 121.975 121.223 0.148 0.000 2.093 132 L HA -0.075 4.265 4.340 0.000 0.000 0.208 132 L C 2.019 179.021 176.870 0.221 0.000 1.085 132 L CA 1.466 56.403 54.840 0.162 0.000 0.755 132 L CB -0.636 41.521 42.059 0.163 0.000 0.904 132 L HN 0.266 nan 8.230 nan 0.000 0.435 133 F N -0.314 119.728 119.950 0.153 0.000 2.069 133 F HA -0.254 4.273 4.527 0.000 0.000 0.298 133 F C 2.032 177.946 175.800 0.190 0.000 1.113 133 F CA 2.072 60.197 58.000 0.208 0.000 1.214 133 F CB -0.261 38.844 39.000 0.176 0.000 0.978 133 F HN 0.040 nan 8.300 nan 0.000 0.474 134 L N -0.069 121.285 121.223 0.218 0.000 2.109 134 L HA -0.152 4.189 4.340 0.000 0.000 0.207 134 L C 2.360 179.185 176.870 -0.075 0.000 1.086 134 L CA 1.457 56.266 54.840 -0.052 0.000 0.760 134 L CB -0.778 41.210 42.059 -0.119 0.000 0.910 134 L HN 0.166 nan 8.230 nan 0.000 0.437 135 E N -0.231 119.972 120.200 0.005 0.000 2.110 135 E HA -0.205 4.145 4.350 0.000 0.000 0.193 135 E C 2.159 178.772 176.600 0.022 0.000 0.988 135 E CA 1.889 58.294 56.400 0.009 0.000 0.804 135 E CB -0.112 29.608 29.700 0.034 0.000 0.745 135 E HN 0.593 nan 8.360 nan 0.000 0.458 136 T N -1.211 113.391 114.554 0.079 0.000 2.942 136 T HA 0.098 4.449 4.350 0.000 0.000 0.265 136 T C 2.072 176.821 174.700 0.082 0.000 1.062 136 T CA 0.706 62.911 62.100 0.174 0.000 1.139 136 T CB -0.026 69.034 68.868 0.319 0.000 0.883 136 T HN 0.132 nan 8.240 nan 0.000 0.468 137 A N 1.950 124.701 122.820 -0.115 0.000 1.933 137 A HA -0.078 4.242 4.320 0.000 0.000 0.218 137 A C 2.426 179.895 177.584 -0.191 0.000 1.175 137 A CA 1.304 53.023 52.037 -0.530 0.000 0.628 137 A CB -0.540 18.183 19.000 -0.462 0.000 0.814 137 A HN 0.425 nan 8.150 nan 0.000 0.444 138 E N 0.218 120.384 120.200 -0.057 0.000 2.153 138 E HA -0.149 4.201 4.350 0.000 0.000 0.194 138 E C 1.746 178.287 176.600 -0.098 0.000 0.988 138 E CA 1.183 57.574 56.400 -0.015 0.000 0.811 138 E CB -0.185 29.514 29.700 -0.002 0.000 0.746 138 E HN 0.685 nan 8.360 nan 0.000 0.466 139 K N -0.684 119.611 120.400 -0.176 0.000 2.314 139 K HA 0.013 4.333 4.320 0.000 0.000 0.198 139 K C 1.382 177.661 176.600 -0.535 0.000 1.045 139 K CA 0.619 56.685 56.287 -0.367 0.000 0.988 139 K CB 0.326 32.525 32.500 -0.501 0.000 0.783 139 K HN 0.181 nan 8.250 nan 0.000 0.484 140 H N -2.075 116.939 119.070 -0.093 0.000 3.643 140 H HA 0.100 4.657 4.556 0.000 0.000 0.256 140 H C -0.652 174.528 175.328 -0.248 0.000 1.107 140 H CA -0.318 55.666 56.048 -0.106 0.000 1.175 140 H CB 0.458 30.232 29.762 0.020 0.000 1.519 140 H HN -0.025 nan 8.280 nan 0.000 0.565 141 F N 3.610 123.281 119.950 -0.465 0.000 2.371 141 F HA 0.277 4.804 4.527 0.000 0.000 0.363 141 F C 0.678 176.281 175.800 -0.328 0.000 1.122 141 F CA -0.679 56.993 58.000 -0.546 0.000 1.129 141 F CB 0.443 38.910 39.000 -0.889 0.000 1.173 141 F HN -0.052 nan 8.300 nan 0.000 0.489 142 M N 4.807 123.902 119.600 -0.841 0.000 2.393 142 M HA -0.186 4.295 4.480 0.000 0.000 0.201 142 M C -0.508 175.677 176.300 -0.192 0.000 0.403 142 M CA 0.341 55.278 55.300 -0.606 0.000 0.471 142 M CB -2.873 29.213 32.600 -0.857 0.000 1.669 142 M HN 0.172 nan 8.290 nan 0.000 0.864 143 V N 0.464 120.296 119.914 -0.136 0.000 2.540 143 V HA 0.361 4.481 4.120 0.000 0.000 0.297 143 V C 1.706 177.773 176.094 -0.044 0.000 1.024 143 V CA 1.621 63.882 62.300 -0.066 0.000 1.105 143 V CB 0.748 32.541 31.823 -0.051 0.000 0.938 143 V HN 0.950 nan 8.190 nan 0.000 0.482 144 G N 3.770 112.511 108.800 -0.098 0.000 2.232 144 G HA2 -0.181 3.779 3.960 0.000 0.000 0.226 144 G HA3 -0.181 3.779 3.960 0.000 0.000 0.226 144 G C -0.035 174.646 174.900 -0.365 0.000 0.996 144 G CA 0.135 45.107 45.100 -0.212 0.000 0.626 144 G HN 0.785 nan 8.290 nan 0.000 0.509 145 H N 0.123 119.140 119.070 -0.088 0.000 2.595 145 H HA 0.735 5.291 4.556 0.000 0.000 0.346 145 H C 0.620 175.902 175.328 -0.076 0.000 1.181 145 H CA -0.733 55.267 56.048 -0.079 0.000 1.242 145 H CB 0.698 30.383 29.762 -0.128 0.000 1.652 145 H HN 0.132 nan 8.280 nan 0.000 0.548 146 R N 1.121 121.672 120.500 0.085 0.000 2.347 146 R HA 0.312 4.652 4.340 0.000 0.000 0.304 146 R C -1.034 175.277 176.300 0.018 0.000 1.072 146 R CA -0.251 55.869 56.100 0.033 0.000 0.980 146 R CB 0.573 30.905 30.300 0.054 0.000 0.986 146 R HN 0.219 nan 8.270 nan 0.000 0.448 147 V N 3.065 122.953 119.914 -0.043 0.000 2.656 147 V HA 0.222 4.342 4.120 0.000 0.000 0.307 147 V C -0.762 175.248 176.094 -0.140 0.000 1.051 147 V CA -0.778 61.462 62.300 -0.100 0.000 0.893 147 V CB 1.917 33.606 31.823 -0.223 0.000 0.999 147 V HN 0.782 nan 8.190 nan 0.000 0.426 148 H N 3.597 122.544 119.070 -0.204 0.000 2.800 148 H HA 0.538 5.094 4.556 0.000 0.000 0.322 148 H C -1.399 173.724 175.328 -0.342 0.000 0.979 148 H CA -0.574 55.315 56.048 -0.266 0.000 1.277 148 H CB 0.881 30.537 29.762 -0.177 0.000 1.484 148 H HN 0.629 nan 8.280 nan 0.000 0.512 149 Y N 3.885 124.197 120.300 0.019 0.000 2.319 149 Y HA 0.146 4.696 4.550 0.000 0.000 0.328 149 Y C -0.647 175.139 175.900 -0.191 0.000 1.133 149 Y CA -0.304 57.791 58.100 -0.009 0.000 1.265 149 Y CB 0.662 39.134 38.460 0.020 0.000 1.218 149 Y HN 0.563 nan 8.280 nan 0.000 0.508 150 Y N 1.516 121.929 120.300 0.188 0.000 2.338 150 Y HA 0.480 5.030 4.550 0.000 0.000 0.328 150 Y C -0.757 175.037 175.900 -0.176 0.000 0.965 150 Y CA -1.092 56.979 58.100 -0.048 0.000 1.208 150 Y CB 1.301 39.767 38.460 0.010 0.000 1.132 150 Y HN 0.237 nan 8.280 nan 0.000 0.469 151 V N 5.276 125.089 119.914 -0.168 0.000 2.328 151 V HA 0.300 4.420 4.120 0.000 0.000 0.278 151 V C -0.616 175.267 176.094 -0.353 0.000 1.021 151 V CA -0.829 61.360 62.300 -0.184 0.000 0.838 151 V CB 0.179 31.941 31.823 -0.103 0.000 0.999 151 V HN 0.489 nan 8.190 nan 0.000 0.447 152 F N 3.374 123.157 119.950 -0.278 0.000 2.404 152 F HA 0.618 5.145 4.527 0.000 0.000 0.358 152 F C 0.631 176.368 175.800 -0.106 0.000 1.120 152 F CA 0.069 57.907 58.000 -0.270 0.000 1.144 152 F CB 1.697 40.295 39.000 -0.670 0.000 1.133 152 F HN 0.448 nan 8.300 nan 0.000 0.495 153 T N 1.262 115.872 114.554 0.094 0.000 2.868 153 T HA 0.221 4.571 4.350 0.000 0.000 0.306 153 T C 0.006 174.763 174.700 0.094 0.000 1.224 153 T CA -0.752 61.408 62.100 0.100 0.000 1.012 153 T CB 1.208 70.106 68.868 0.049 0.000 1.221 153 T HN 0.613 nan 8.240 nan 0.000 0.499 154 D N 1.606 122.062 120.400 0.094 0.000 2.339 154 D HA 0.078 4.719 4.640 0.000 0.000 0.217 154 D C 0.295 176.627 176.300 0.053 0.000 1.050 154 D CA 0.221 54.266 54.000 0.074 0.000 0.856 154 D CB 0.291 41.137 40.800 0.076 0.000 0.922 154 D HN 0.563 nan 8.370 nan 0.000 0.518 155 Q N 0.298 120.127 119.800 0.048 0.000 3.075 155 Q HA 0.257 4.598 4.340 0.000 0.000 0.318 155 Q C -2.163 173.849 176.000 0.020 0.000 0.907 155 Q CA -1.556 54.267 55.803 0.033 0.000 0.882 155 Q CB 1.998 30.758 28.738 0.037 0.000 1.386 155 Q HN -0.028 nan 8.270 nan 0.000 0.408 156 P HA -0.250 nan 4.420 nan 0.000 0.216 156 P C 0.989 178.287 177.300 -0.004 0.000 1.153 156 P CA 1.436 64.535 63.100 -0.002 0.000 0.858 156 P CB 0.302 31.998 31.700 -0.006 0.000 0.789 157 A N -0.743 122.077 122.820 0.000 0.000 2.209 157 A HA 0.144 4.464 4.320 0.000 0.000 0.212 157 A C 2.035 179.618 177.584 -0.002 0.000 1.158 157 A CA 1.366 53.402 52.037 -0.002 0.000 0.742 157 A CB -1.113 17.887 19.000 -0.000 0.000 0.790 157 A HN 0.216 nan 8.150 nan 0.000 0.472 158 A N -0.708 122.114 122.820 0.003 0.000 2.308 158 A HA 0.457 4.777 4.320 0.000 0.000 0.217 158 A C 0.608 178.193 177.584 0.001 0.000 1.216 158 A CA -0.036 52.002 52.037 0.003 0.000 0.864 158 A CB -0.124 18.881 19.000 0.010 0.000 0.902 158 A HN 0.180 nan 8.150 nan 0.000 0.499 159 V N 3.735 123.647 119.914 -0.002 0.000 2.521 159 V HA 0.147 4.267 4.120 0.000 0.000 0.286 159 V C -1.687 174.401 176.094 -0.011 0.000 1.034 159 V CA -1.238 61.058 62.300 -0.007 0.000 1.045 159 V CB 0.433 32.245 31.823 -0.018 0.000 0.974 159 V HN 0.442 nan 8.190 nan 0.000 0.480 160 P HA 0.092 nan 4.420 nan 0.000 0.271 160 P C -0.451 176.838 177.300 -0.019 0.000 1.218 160 P CA -0.566 62.528 63.100 -0.010 0.000 0.780 160 P CB 0.714 32.412 31.700 -0.003 0.000 0.901 161 R N 2.803 123.293 120.500 -0.017 0.000 2.248 161 R HA 0.280 4.621 4.340 0.000 0.000 0.337 161 R C -1.206 175.081 176.300 -0.021 0.000 1.106 161 R CA -0.281 55.807 56.100 -0.021 0.000 0.959 161 R CB -0.344 29.946 30.300 -0.016 0.000 1.075 161 R HN 0.269 nan 8.270 nan 0.000 0.480 162 V N 4.057 123.952 119.914 -0.032 0.000 2.483 162 V HA 0.220 4.340 4.120 0.000 0.000 0.295 162 V C 0.336 176.412 176.094 -0.030 0.000 1.035 162 V CA -0.643 61.637 62.300 -0.034 0.000 0.896 162 V CB 1.977 33.765 31.823 -0.059 0.000 0.986 162 V HN 0.680 nan 8.190 nan 0.000 0.447 163 T N 6.875 121.417 114.554 -0.019 0.000 2.779 163 T HA 0.480 4.830 4.350 0.000 0.000 0.296 163 T C -0.157 174.541 174.700 -0.004 0.000 0.938 163 T CA 0.027 62.120 62.100 -0.012 0.000 1.119 163 T CB -0.004 68.859 68.868 -0.009 0.000 0.891 163 T HN 0.339 nan 8.240 nan 0.000 0.526 164 L N 2.398 123.625 121.223 0.006 0.000 2.331 164 L HA 0.645 4.985 4.340 0.000 0.000 0.275 164 L C 1.214 178.096 176.870 0.019 0.000 1.022 164 L CA -1.241 53.619 54.840 0.034 0.000 0.812 164 L CB 1.219 43.318 42.059 0.067 0.000 1.257 164 L HN 0.691 nan 8.230 nan 0.000 0.435 165 G N 0.146 108.959 108.800 0.022 0.000 2.634 165 G HA2 0.200 4.160 3.960 0.000 0.000 0.255 165 G HA3 0.200 4.160 3.960 0.000 0.000 0.255 165 G C -0.032 174.864 174.900 -0.006 0.000 1.205 165 G CA -0.227 44.874 45.100 0.000 0.000 0.884 165 G HN 0.527 nan 8.290 nan 0.000 0.549 166 T N -1.062 113.482 114.554 -0.016 0.000 2.932 166 T HA 0.389 4.739 4.350 0.000 0.000 0.312 166 T C 1.618 176.302 174.700 -0.028 0.000 1.071 166 T CA 1.735 63.822 62.100 -0.022 0.000 1.128 166 T CB 0.001 68.855 68.868 -0.023 0.000 0.984 166 T HN 2.046 nan 8.240 nan 0.000 0.549 167 G N 3.719 112.500 108.800 -0.032 0.000 2.148 167 G HA2 -0.224 3.736 3.960 0.000 0.000 0.254 167 G HA3 -0.224 3.736 3.960 0.000 0.000 0.254 167 G C 0.054 174.924 174.900 -0.049 0.000 0.981 167 G CA 0.379 45.457 45.100 -0.037 0.000 0.670 167 G HN 0.861 nan 8.290 nan 0.000 0.528 168 R N 0.015 120.486 120.500 -0.048 0.000 2.621 168 R HA 0.635 4.975 4.340 0.000 0.000 0.292 168 R C 0.036 176.302 176.300 -0.056 0.000 0.969 168 R CA -0.663 55.403 56.100 -0.056 0.000 0.887 168 R CB 1.550 31.852 30.300 0.003 0.000 1.180 168 R HN 0.577 nan 8.270 nan 0.000 0.450 169 Q N 2.478 122.203 119.800 -0.125 0.000 2.495 169 Q HA 0.650 4.990 4.340 0.000 0.000 0.287 169 Q C -1.569 174.381 176.000 -0.083 0.000 1.078 169 Q CA -1.098 54.604 55.803 -0.168 0.000 0.793 169 Q CB 2.488 30.999 28.738 -0.378 0.000 1.459 169 Q HN 0.514 nan 8.270 nan 0.000 0.422 170 L N 0.776 121.971 121.223 -0.047 0.000 2.408 170 L HA 0.675 5.015 4.340 0.000 0.000 0.268 170 L C -1.488 175.362 176.870 -0.033 0.000 0.986 170 L CA -0.343 54.521 54.840 0.040 0.000 0.820 170 L CB 2.549 44.638 42.059 0.050 0.000 1.303 170 L HN 0.821 nan 8.230 nan 0.000 0.411 171 S N 3.090 118.775 115.700 -0.025 0.000 2.502 171 S HA 0.579 5.049 4.470 0.000 0.000 0.304 171 S C -0.797 173.748 174.600 -0.092 0.000 1.097 171 S CA -0.514 57.666 58.200 -0.032 0.000 1.045 171 S CB 1.937 65.156 63.200 0.031 0.000 1.019 171 S HN 0.370 nan 8.310 nan 0.000 0.481 172 V N 4.925 124.784 119.914 -0.092 0.000 2.350 172 V HA 0.393 4.513 4.120 0.000 0.000 0.276 172 V C -0.824 175.175 176.094 -0.158 0.000 1.028 172 V CA -0.641 61.584 62.300 -0.125 0.000 0.860 172 V CB 0.932 32.711 31.823 -0.074 0.000 0.990 172 V HN 0.619 nan 8.190 nan 0.000 0.453 173 L N 4.643 125.699 121.223 -0.279 0.000 2.298 173 L HA 0.515 4.855 4.340 0.000 0.000 0.284 173 L C 0.190 176.998 176.870 -0.103 0.000 1.013 173 L CA -0.251 54.435 54.840 -0.256 0.000 0.824 173 L CB 1.206 42.929 42.059 -0.560 0.000 1.221 173 L HN 0.724 nan 8.230 nan 0.000 0.418 174 E N 2.838 123.025 120.200 -0.022 0.000 2.338 174 E HA 0.472 4.822 4.350 0.000 0.000 0.272 174 E C -0.659 175.994 176.600 0.088 0.000 1.029 174 E CA -0.374 56.045 56.400 0.032 0.000 0.872 174 E CB 1.370 31.082 29.700 0.020 0.000 1.015 174 E HN 0.469 nan 8.360 nan 0.000 0.417 175 V N 1.589 121.575 119.914 0.121 0.000 3.158 175 V HA 0.587 4.707 4.120 0.000 0.000 0.311 175 V C 0.115 176.270 176.094 0.101 0.000 1.181 175 V CA -1.211 61.175 62.300 0.144 0.000 1.054 175 V CB 1.449 33.413 31.823 0.234 0.000 1.085 175 V HN 0.868 nan 8.190 nan 0.000 0.446 197 E N 1.644 121.744 120.200 -0.167 0.000 2.033 197 E HA -0.219 4.132 4.350 0.000 0.000 0.199 197 E C 1.970 178.532 176.600 -0.062 0.000 1.011 197 E CA 2.029 58.375 56.400 -0.089 0.000 0.815 197 E CB -0.243 29.430 29.700 -0.046 0.000 0.755 197 E HN 0.453 nan 8.360 nan 0.000 0.451 198 R N -0.478 119.984 120.500 -0.063 0.000 2.280 198 R HA -0.044 4.296 4.340 0.000 0.000 0.207 198 R C 2.189 178.462 176.300 -0.045 0.000 1.043 198 R CA 0.813 56.894 56.100 -0.032 0.000 1.006 198 R CB -0.045 30.239 30.300 -0.026 0.000 0.885 198 R HN -0.010 nan 8.270 nan 0.000 0.467 199 R N 0.162 120.584 120.500 -0.131 0.000 2.080 199 R HA -0.131 4.209 4.340 0.000 0.000 0.236 199 R C 1.590 177.840 176.300 -0.083 0.000 1.137 199 R CA 1.985 57.990 56.100 -0.157 0.000 0.943 199 R CB -0.756 29.355 30.300 -0.316 0.000 0.846 199 R HN 0.242 nan 8.270 nan 0.000 0.431 200 F N 0.227 120.114 119.950 -0.104 0.000 2.126 200 F HA -0.196 4.331 4.527 0.000 0.000 0.299 200 F C 2.064 177.827 175.800 -0.062 0.000 1.096 200 F CA 0.799 58.718 58.000 -0.135 0.000 1.255 200 F CB -0.226 38.665 39.000 -0.181 0.000 0.997 200 F HN 0.018 nan 8.300 nan 0.000 0.479 201 L N -0.257 121.053 121.223 0.145 0.000 2.127 201 L HA -0.225 4.116 4.340 0.000 0.000 0.211 201 L C 2.383 179.288 176.870 0.058 0.000 1.089 201 L CA 1.607 56.489 54.840 0.071 0.000 0.757 201 L CB -0.618 41.465 42.059 0.040 0.000 0.899 201 L HN 0.198 nan 8.230 nan 0.000 0.434 202 S N -2.216 113.522 115.700 0.063 0.000 2.517 202 S HA 0.048 4.518 4.470 0.000 0.000 0.214 202 S C 1.426 176.081 174.600 0.091 0.000 0.991 202 S CA -0.148 58.087 58.200 0.059 0.000 0.906 202 S CB 0.144 63.369 63.200 0.042 0.000 0.789 202 S HN 0.464 nan 8.310 nan 0.000 0.513 203 E N 0.875 121.155 120.200 0.134 0.000 2.372 203 E HA 0.217 4.567 4.350 0.000 0.000 0.201 203 E C 0.439 177.165 176.600 0.211 0.000 0.938 203 E CA 0.399 56.916 56.400 0.195 0.000 0.944 203 E CB 1.162 31.021 29.700 0.264 0.000 0.937 203 E HN 0.543 nan 8.360 nan 0.000 0.495 204 V N -1.880 118.140 119.914 0.177 0.000 3.130 204 V HA 0.341 4.461 4.120 0.000 0.000 0.310 204 V C -0.325 175.803 176.094 0.058 0.000 1.158 204 V CA -0.857 61.532 62.300 0.149 0.000 1.029 204 V CB 2.270 34.205 31.823 0.185 0.000 1.057 204 V HN -0.205 nan 8.190 nan 0.000 0.436 205 D N -0.319 120.102 120.400 0.035 0.000 2.262 205 D HA 0.180 4.820 4.640 0.000 0.000 0.212 205 D C -0.392 175.682 176.300 -0.376 0.000 0.964 205 D CA 1.657 55.566 54.000 -0.150 0.000 0.875 205 D CB 0.401 41.143 40.800 -0.098 0.000 0.996 205 D HN 0.646 nan 8.370 nan 0.000 0.497 206 Y N -0.243 120.083 120.300 0.044 0.000 2.536 206 Y HA 0.503 5.053 4.550 0.000 0.000 0.347 206 Y C -0.190 175.700 175.900 -0.018 0.000 1.000 206 Y CA -0.846 57.270 58.100 0.026 0.000 1.051 206 Y CB 2.170 40.661 38.460 0.052 0.000 1.259 206 Y HN -0.334 nan 8.280 nan 0.000 0.468 207 L N 2.717 123.991 121.223 0.086 0.000 2.365 207 L HA 0.757 5.098 4.340 0.000 0.000 0.273 207 L C -1.278 175.571 176.870 -0.035 0.000 1.000 207 L CA -1.088 53.703 54.840 -0.083 0.000 0.819 207 L CB 1.934 43.800 42.059 -0.322 0.000 1.284 207 L HN 0.341 nan 8.230 nan 0.000 0.418 208 V N 1.701 121.597 119.914 -0.029 0.000 2.483 208 V HA 0.367 4.487 4.120 0.000 0.000 0.297 208 V C -0.680 175.275 176.094 -0.232 0.000 1.027 208 V CA -0.585 61.706 62.300 -0.015 0.000 0.855 208 V CB 1.784 33.749 31.823 0.238 0.000 0.995 208 V HN 0.818 nan 8.190 nan 0.000 0.424 209 C N 5.589 124.591 119.300 -0.497 0.000 2.301 209 C HA 0.853 5.313 4.460 0.000 0.000 0.323 209 C C 0.177 174.894 174.990 -0.454 0.000 1.265 209 C CA -0.778 57.903 59.018 -0.562 0.000 1.503 209 C CB 0.432 27.529 27.740 -1.073 0.000 2.195 209 C HN 0.811 nan 8.230 nan 0.000 0.477 210 V N -0.167 119.613 119.914 -0.223 0.000 3.130 210 V HA 0.670 4.790 4.120 0.000 0.000 0.310 210 V C -0.926 175.180 176.094 0.019 0.000 1.158 210 V CA -0.574 61.661 62.300 -0.109 0.000 1.029 210 V CB 1.688 33.387 31.823 -0.207 0.000 1.057 210 V HN 0.618 nan 8.190 nan 0.000 0.436 211 D N 0.673 121.126 120.400 0.088 0.000 2.372 211 D HA 0.274 4.914 4.640 0.000 0.000 0.243 211 D C 0.639 176.916 176.300 -0.038 0.000 1.121 211 D CA 0.170 54.181 54.000 0.018 0.000 0.898 211 D CB 2.204 43.000 40.800 -0.007 0.000 1.202 211 D HN 0.497 nan 8.370 nan 0.000 0.428 212 V N 1.395 121.219 119.914 -0.150 0.000 3.174 212 V HA -0.097 4.024 4.120 0.000 0.000 0.254 212 V C 0.355 176.354 176.094 -0.158 0.000 1.120 212 V CA 0.601 62.724 62.300 -0.295 0.000 1.114 212 V CB -0.111 31.578 31.823 -0.223 0.000 0.756 212 V HN 0.496 nan 8.190 nan 0.000 0.467 213 D N 1.209 121.394 120.400 -0.358 0.000 2.801 213 D HA 0.188 4.828 4.640 0.000 0.000 0.232 213 D C 0.024 176.077 176.300 -0.411 0.000 1.128 213 D CA 0.159 53.637 54.000 -0.869 0.000 1.003 213 D CB 0.040 40.042 40.800 -1.330 0.000 1.110 213 D HN 0.261 nan 8.370 nan 0.000 0.477 214 M N 0.546 120.044 119.600 -0.170 0.000 2.683 214 M HA 0.385 4.865 4.480 0.000 0.000 0.274 214 M C -0.718 175.525 176.300 -0.095 0.000 1.272 214 M CA -0.539 54.573 55.300 -0.314 0.000 0.833 214 M CB 2.515 34.637 32.600 -0.796 0.000 1.708 214 M HN 0.227 nan 8.290 nan 0.000 0.463 215 E N 0.413 120.456 120.200 -0.263 0.000 2.331 215 E HA 0.667 5.017 4.350 0.000 0.000 0.275 215 E C -1.836 174.728 176.600 -0.060 0.000 0.895 215 E CA -0.660 55.718 56.400 -0.037 0.000 0.753 215 E CB 1.920 31.649 29.700 0.049 0.000 1.216 215 E HN 0.330 nan 8.360 nan 0.000 0.434 216 F N 1.420 121.481 119.950 0.186 0.000 2.412 216 F HA 0.394 4.921 4.527 0.001 0.000 0.348 216 F C 1.539 177.339 175.800 -0.001 0.000 1.102 216 F CA -0.359 57.757 58.000 0.193 0.000 1.196 216 F CB 1.202 40.315 39.000 0.188 0.000 1.144 216 F HN 0.467 nan 8.300 nan 0.000 0.541 217 R N 0.199 120.662 120.500 -0.061 0.000 2.469 217 R HA 0.173 4.513 4.340 0.000 0.000 0.250 217 R C -0.513 175.431 176.300 -0.593 0.000 0.909 217 R CA 0.010 55.967 56.100 -0.239 0.000 1.050 217 R CB 0.593 30.821 30.300 -0.120 0.000 1.256 217 R HN 0.569 nan 8.270 nan 0.000 0.550 218 D N -0.984 119.035 120.400 -0.634 0.000 2.692 218 D HA 0.031 4.672 4.640 0.000 0.000 0.303 218 D C -1.417 174.833 176.300 -0.083 0.000 1.278 218 D CA -0.797 52.976 54.000 -0.378 0.000 0.852 218 D CB 1.034 41.769 40.800 -0.108 0.000 1.375 218 D HN -0.031 nan 8.370 nan 0.000 0.453 219 H N -0.129 118.979 119.070 0.064 0.000 3.125 219 H HA 0.316 4.872 4.556 0.000 0.000 0.310 219 H C -0.812 174.584 175.328 0.114 0.000 0.980 219 H CA 0.812 56.941 56.048 0.136 0.000 1.422 219 H CB 0.241 30.082 29.762 0.131 0.000 1.432 219 H HN -0.077 nan 8.280 nan 0.000 0.577 220 V N 6.293 126.010 119.914 -0.328 0.000 2.419 220 V HA 0.489 4.609 4.120 0.000 0.000 0.287 220 V C 0.650 176.399 176.094 -0.575 0.000 1.017 220 V CA 0.206 62.440 62.300 -0.110 0.000 0.844 220 V CB 1.199 33.247 31.823 0.375 0.000 1.011 220 V HN 1.041 nan 8.190 nan 0.000 0.429 221 G N 2.166 110.576 108.800 -0.649 0.000 3.243 221 G HA2 0.509 4.469 3.960 0.000 0.000 0.248 221 G HA3 0.509 4.469 3.960 0.000 0.000 0.248 221 G C 0.923 175.477 174.900 -0.577 0.000 1.267 221 G CA 0.246 44.971 45.100 -0.626 0.000 0.906 221 G HN 0.805 nan 8.290 nan 0.000 0.592 222 V N -0.292 119.240 119.914 -0.636 0.000 3.078 222 V HA -0.040 4.080 4.120 0.000 0.000 0.265 222 V C 2.241 177.811 176.094 -0.873 0.000 1.122 222 V CA 2.304 64.018 62.300 -0.976 0.000 1.141 222 V CB -0.659 30.399 31.823 -1.276 0.000 0.735 222 V HN 0.727 nan 8.190 nan 0.000 0.498 223 E N 2.849 122.668 120.200 -0.635 0.000 2.267 223 E HA -0.259 4.091 4.350 0.000 0.000 0.197 223 E C 2.010 178.208 176.600 -0.671 0.000 0.998 223 E CA 2.176 58.163 56.400 -0.690 0.000 0.830 223 E CB -0.709 28.265 29.700 -1.209 0.000 0.751 223 E HN 0.885 nan 8.360 nan 0.000 0.491 224 I N -1.474 118.649 120.570 -0.745 0.000 3.419 224 I HA 0.138 4.309 4.170 0.000 0.000 0.286 224 I C 0.845 176.473 176.117 -0.814 0.000 1.268 224 I CA -0.229 60.527 61.300 -0.905 0.000 1.414 224 I CB -0.107 37.235 38.000 -1.095 0.000 1.074 224 I HN -0.160 nan 8.210 nan 0.000 0.457 225 L N 2.111 122.890 121.223 -0.741 0.000 2.416 225 L HA 0.395 4.735 4.340 0.000 0.000 0.272 225 L C 0.268 176.967 176.870 -0.285 0.000 1.161 225 L CA 0.420 54.838 54.840 -0.703 0.000 0.845 225 L CB 0.823 42.091 42.059 -1.318 0.000 1.119 225 L HN 0.260 nan 8.230 nan 0.000 0.464 226 T N 1.959 116.507 114.554 -0.010 0.000 2.676 226 T HA 0.229 4.579 4.350 0.000 0.000 0.308 226 T C -2.384 172.552 174.700 0.393 0.000 1.740 226 T CA -0.667 61.571 62.100 0.229 0.000 0.982 226 T CB 1.388 70.347 68.868 0.151 0.000 1.724 226 T HN 0.186 nan 8.240 nan 0.000 0.497 227 P HA 0.157 nan 4.420 nan 0.000 0.216 227 P C -0.303 177.119 177.300 0.203 0.000 1.150 227 P CA 0.712 63.958 63.100 0.243 0.000 0.837 227 P CB 0.172 31.971 31.700 0.166 0.000 0.786 228 L N -1.108 120.237 121.223 0.203 0.000 2.562 228 L HA 0.495 4.835 4.340 0.000 0.000 0.266 228 L C -1.531 175.454 176.870 0.192 0.000 0.949 228 L CA -1.203 53.717 54.840 0.133 0.000 0.879 228 L CB 0.949 43.070 42.059 0.103 0.000 1.278 228 L HN -0.148 nan 8.230 nan 0.000 0.404 229 F N 2.366 122.357 119.950 0.067 0.000 2.588 229 F HA 1.025 5.552 4.527 0.000 0.000 0.310 229 F C -0.031 175.777 175.800 0.014 0.000 1.082 229 F CA -0.538 57.473 58.000 0.018 0.000 0.929 229 F CB 1.621 40.589 39.000 -0.053 0.000 1.254 229 F HN 0.625 nan 8.300 nan 0.000 0.455 230 G N 0.226 109.137 108.800 0.185 0.000 2.600 230 G HA2 0.623 4.583 3.960 0.000 0.000 0.303 230 G HA3 0.623 4.583 3.960 0.000 0.000 0.303 230 G C -1.764 173.304 174.900 0.279 0.000 1.253 230 G CA -1.115 44.042 45.100 0.097 0.000 0.974 230 G HN 0.763 nan 8.290 nan 0.000 0.483 231 T N 0.982 115.712 114.554 0.295 0.000 2.824 231 T HA 0.406 4.756 4.350 0.000 0.000 0.282 231 T C 0.136 174.949 174.700 0.188 0.000 0.993 231 T CA -0.343 61.832 62.100 0.126 0.000 0.967 231 T CB 1.332 70.204 68.868 0.007 0.000 0.960 231 T HN 0.339 nan 8.240 nan 0.000 0.441 232 L N 3.486 124.731 121.223 0.037 0.000 2.477 232 L HA 0.176 4.516 4.340 0.000 0.000 0.272 232 L C 0.924 177.917 176.870 0.205 0.000 1.157 232 L CA -0.390 54.479 54.840 0.049 0.000 0.889 232 L CB -0.174 41.852 42.059 -0.055 0.000 1.158 232 L HN 0.717 nan 8.230 nan 0.000 0.473 233 H N 6.459 125.642 119.070 0.188 0.000 3.034 233 H HA 0.000 4.556 4.556 0.000 0.000 0.324 233 H C -1.321 174.194 175.328 0.311 0.000 1.015 233 H CA -0.966 55.244 56.048 0.270 0.000 1.429 233 H CB 1.058 31.081 29.762 0.436 0.000 1.429 233 H HN 0.377 nan 8.280 nan 0.000 0.585 234 P HA -0.100 nan 4.420 nan 0.000 0.222 234 P C 1.054 178.494 177.300 0.233 0.000 1.147 234 P CA 1.507 64.780 63.100 0.289 0.000 0.790 234 P CB 0.204 31.780 31.700 -0.207 0.000 0.780 235 G N -1.942 107.022 108.800 0.273 0.000 2.880 235 G HA2 0.001 3.961 3.960 0.000 0.000 0.209 235 G HA3 0.001 3.961 3.960 0.000 0.000 0.209 235 G C 0.591 175.041 174.900 -0.751 0.000 1.157 235 G CA 0.026 44.918 45.100 -0.347 0.000 0.779 235 G HN 0.218 nan 8.290 nan 0.000 0.539 236 F N -0.867 119.121 119.950 0.063 0.000 2.825 236 F HA 0.194 4.722 4.527 0.000 0.000 0.322 236 F C 1.566 177.456 175.800 0.150 0.000 1.127 236 F CA -1.255 56.751 58.000 0.011 0.000 1.164 236 F CB -0.001 38.929 39.000 -0.116 0.000 1.101 236 F HN 0.208 nan 8.300 nan 0.000 0.529 237 Y N -0.755 119.752 120.300 0.345 0.000 2.333 237 Y HA 0.126 4.676 4.550 0.000 0.000 0.290 237 Y C 1.829 177.939 175.900 0.350 0.000 1.144 237 Y CA 1.243 59.552 58.100 0.350 0.000 1.228 237 Y CB -1.087 37.566 38.460 0.322 0.000 0.985 237 Y HN 0.014 nan 8.280 nan 0.000 0.542 238 G N -0.064 108.608 108.800 -0.213 0.000 3.189 238 G HA2 0.149 4.109 3.960 0.000 0.000 0.225 238 G HA3 0.149 4.109 3.960 0.000 0.000 0.225 238 G C -0.062 174.860 174.900 0.037 0.000 1.159 238 G CA -0.146 44.924 45.100 -0.050 0.000 0.763 238 G HN 0.272 nan 8.290 nan 0.000 0.549 239 S N 0.524 116.308 115.700 0.140 0.000 2.584 239 S HA 0.464 4.934 4.470 0.000 0.000 0.273 239 S C 0.707 175.253 174.600 -0.091 0.000 1.311 239 S CA -0.503 57.756 58.200 0.099 0.000 1.034 239 S CB 1.393 64.764 63.200 0.284 0.000 0.939 239 S HN 0.505 nan 8.310 nan 0.000 0.513 240 S N 1.826 117.385 115.700 -0.234 0.000 2.592 240 S HA 0.189 4.659 4.470 0.000 0.000 0.271 240 S C 1.252 175.341 174.600 -0.851 0.000 1.326 240 S CA -0.741 57.238 58.200 -0.369 0.000 1.024 240 S CB 0.569 63.639 63.200 -0.217 0.000 0.921 240 S HN 0.805 nan 8.310 nan 0.000 0.527 241 R N 1.023 121.001 120.500 -0.869 0.000 2.127 241 R HA -0.120 4.221 4.340 0.000 0.000 0.238 241 R C 1.190 177.104 176.300 -0.644 0.000 1.134 241 R CA 1.709 57.142 56.100 -1.111 0.000 0.975 241 R CB -0.710 29.370 30.300 -0.365 0.000 0.865 241 R HN 0.644 nan 8.270 nan 0.000 0.447 242 E N 1.224 121.204 120.200 -0.367 0.000 2.204 242 E HA -0.073 4.277 4.350 0.000 0.000 0.195 242 E C 1.813 178.296 176.600 -0.195 0.000 0.990 242 E CA 1.481 57.763 56.400 -0.198 0.000 0.821 242 E CB -0.072 29.553 29.700 -0.125 0.000 0.750 242 E HN 0.570 nan 8.360 nan 0.000 0.477 243 A N -0.034 122.621 122.820 -0.274 0.000 2.178 243 A HA 0.125 4.445 4.320 0.000 0.000 0.211 243 A C 0.428 177.909 177.584 -0.172 0.000 1.157 243 A CA -0.317 51.622 52.037 -0.164 0.000 0.780 243 A CB -0.288 18.655 19.000 -0.095 0.000 0.828 243 A HN 0.151 nan 8.150 nan 0.000 0.476 244 F N 1.076 120.771 119.950 -0.424 0.000 2.563 244 F HA 0.063 4.591 4.527 0.000 0.000 0.363 244 F C 1.588 176.928 175.800 -0.766 0.000 1.123 244 F CA 0.370 57.864 58.000 -0.844 0.000 1.307 244 F CB 0.808 39.136 39.000 -1.120 0.000 1.115 244 F HN 0.159 nan 8.300 nan 0.000 0.592 245 T N 0.822 114.856 114.554 -0.866 0.000 3.467 245 T HA 0.196 4.546 4.350 0.000 0.000 0.232 245 T C -0.175 174.547 174.700 0.037 0.000 0.876 245 T CA -0.358 61.519 62.100 -0.372 0.000 0.939 245 T CB -1.212 67.461 68.868 -0.326 0.000 1.165 245 T HN 0.352 nan 8.240 nan 0.000 0.615 246 Y N 0.805 121.172 120.300 0.111 0.000 2.385 246 Y HA 0.270 4.820 4.550 0.000 0.000 0.346 246 Y C 1.144 177.121 175.900 0.128 0.000 1.270 246 Y CA -1.350 56.867 58.100 0.196 0.000 1.472 246 Y CB 0.492 39.041 38.460 0.148 0.000 1.354 246 Y HN 0.247 nan 8.280 nan 0.000 0.611 247 E N 1.358 121.714 120.200 0.261 0.000 2.324 247 E HA 0.029 4.380 4.350 0.000 0.000 0.271 247 E C -0.063 176.665 176.600 0.214 0.000 1.028 247 E CA -0.063 56.425 56.400 0.147 0.000 0.890 247 E CB 0.553 30.276 29.700 0.039 0.000 1.004 247 E HN 0.392 nan 8.360 nan 0.000 0.431 248 R N 3.749 124.374 120.500 0.207 0.000 2.397 248 R HA 0.199 4.539 4.340 0.000 0.000 0.241 248 R C -0.057 176.394 176.300 0.252 0.000 0.914 248 R CA -0.032 56.244 56.100 0.293 0.000 1.071 248 R CB 0.079 30.490 30.300 0.186 0.000 1.116 248 R HN 0.396 nan 8.270 nan 0.000 0.524 249 R N 2.300 122.861 120.500 0.101 0.000 2.234 249 R HA 0.154 4.494 4.340 0.000 0.000 0.324 249 R C -1.473 174.638 176.300 -0.315 0.000 1.054 249 R CA -1.519 54.527 56.100 -0.089 0.000 0.912 249 R CB 0.925 31.188 30.300 -0.061 0.000 1.030 249 R HN -0.100 nan 8.270 nan 0.000 0.455 250 P HA -0.174 nan 4.420 nan 0.000 0.223 250 P C 0.235 177.312 177.300 -0.373 0.000 1.144 250 P CA 1.133 63.627 63.100 -1.012 0.000 0.783 250 P CB 0.471 31.668 31.700 -0.839 0.000 0.771 251 Q N -0.236 119.431 119.800 -0.221 0.000 2.436 251 Q HA 0.037 4.377 4.340 0.000 0.000 0.209 251 Q C 1.223 177.192 176.000 -0.052 0.000 0.965 251 Q CA 0.464 56.202 55.803 -0.109 0.000 0.910 251 Q CB -0.414 28.274 28.738 -0.083 0.000 0.980 251 Q HN 0.158 nan 8.270 nan 0.000 0.491 252 S N -0.483 115.197 115.700 -0.034 0.000 2.541 252 S HA 0.115 4.585 4.470 0.000 0.000 0.283 252 S C 0.773 175.415 174.600 0.069 0.000 1.196 252 S CA -0.675 57.541 58.200 0.026 0.000 1.062 252 S CB 0.930 64.141 63.200 0.019 0.000 1.009 252 S HN 0.050 nan 8.310 nan 0.000 0.502 253 Q N 2.683 122.544 119.800 0.101 0.000 2.291 253 Q HA 0.010 4.350 4.340 0.000 0.000 0.206 253 Q C 1.810 177.862 176.000 0.087 0.000 0.976 253 Q CA 1.384 57.258 55.803 0.119 0.000 0.875 253 Q CB -0.580 28.256 28.738 0.164 0.000 0.927 253 Q HN 0.796 nan 8.270 nan 0.000 0.450 254 A N -0.362 122.440 122.820 -0.030 0.000 2.251 254 A HA -0.032 4.288 4.320 0.000 0.000 0.209 254 A C 0.346 177.897 177.584 -0.054 0.000 1.187 254 A CA -0.465 51.461 52.037 -0.185 0.000 0.823 254 A CB -0.488 18.151 19.000 -0.603 0.000 0.846 254 A HN 0.278 nan 8.150 nan 0.000 0.486 255 Y N 0.958 121.204 120.300 -0.091 0.000 2.805 255 Y HA 0.263 4.813 4.550 0.000 0.000 0.331 255 Y C -0.338 175.514 175.900 -0.079 0.000 1.241 255 Y CA -0.063 58.001 58.100 -0.061 0.000 1.546 255 Y CB -0.104 38.335 38.460 -0.036 0.000 1.248 255 Y HN 0.225 nan 8.280 nan 0.000 0.559 256 I N 9.602 129.850 120.570 -0.536 0.000 2.512 256 I HA 0.295 4.465 4.170 0.000 0.000 0.287 256 I C -2.334 173.428 176.117 -0.591 0.000 1.069 256 I CA -2.187 58.736 61.300 -0.629 0.000 1.056 256 I CB 2.213 39.880 38.000 -0.557 0.000 1.229 256 I HN 0.499 nan 8.210 nan 0.000 0.429 257 P HA 0.182 nan 4.420 nan 0.000 0.274 257 P C -0.008 177.263 177.300 -0.047 0.000 1.256 257 P CA -0.448 62.489 63.100 -0.272 0.000 0.795 257 P CB 1.336 32.924 31.700 -0.187 0.000 1.038 258 K N 0.458 120.871 120.400 0.022 0.000 2.280 258 K HA -0.129 4.191 4.320 0.000 0.000 0.202 258 K C 1.090 177.695 176.600 0.008 0.000 1.047 258 K CA 1.589 57.893 56.287 0.029 0.000 0.942 258 K CB -0.680 31.832 32.500 0.020 0.000 0.739 258 K HN 0.537 nan 8.250 nan 0.000 0.457 259 D N -0.832 119.567 120.400 -0.002 0.000 2.342 259 D HA 0.013 4.653 4.640 0.000 0.000 0.221 259 D C -0.244 176.053 176.300 -0.006 0.000 1.101 259 D CA 0.001 53.996 54.000 -0.008 0.000 0.837 259 D CB 0.021 40.815 40.800 -0.009 0.000 0.938 259 D HN 0.102 nan 8.370 nan 0.000 0.508 260 E N -0.468 119.735 120.200 0.004 0.000 2.320 260 E HA 0.647 4.998 4.350 0.000 0.000 0.264 260 E C -0.357 176.315 176.600 0.120 0.000 0.923 260 E CA -1.209 55.195 56.400 0.006 0.000 0.796 260 E CB 2.209 31.862 29.700 -0.079 0.000 1.262 260 E HN 0.179 nan 8.360 nan 0.000 0.428 261 G N 1.464 110.335 108.800 0.117 0.000 2.841 261 G HA2 -0.095 3.866 3.960 0.000 0.000 0.684 261 G HA3 -0.095 3.866 3.960 0.000 0.000 0.684 261 G C -0.579 174.456 174.900 0.224 0.000 1.273 261 G CA -0.658 44.619 45.100 0.295 0.000 0.811 261 G HN 0.522 nan 8.290 nan 0.000 0.631 262 D N 0.172 120.669 120.400 0.162 0.000 2.468 262 D HA 0.279 4.919 4.640 0.000 0.000 0.243 262 D C 0.759 176.816 176.300 -0.404 0.000 0.994 262 D CA 1.303 55.189 54.000 -0.190 0.000 0.932 262 D CB 0.334 41.053 40.800 -0.135 0.000 1.078 262 D HN 0.356 nan 8.370 nan 0.000 0.473 263 F N -1.320 118.747 119.950 0.195 0.000 2.664 263 F HA 0.340 4.867 4.527 0.000 0.000 0.317 263 F C -0.986 174.421 175.800 -0.656 0.000 1.108 263 F CA -1.375 56.521 58.000 -0.173 0.000 0.957 263 F CB 1.635 40.344 39.000 -0.485 0.000 1.365 263 F HN -0.299 nan 8.300 nan 0.000 0.475 264 Y N 1.863 121.614 120.300 -0.916 0.000 2.417 264 Y HA 0.485 5.036 4.550 0.001 0.000 0.336 264 Y C -1.246 174.467 175.900 -0.311 0.000 0.961 264 Y CA -1.166 56.424 58.100 -0.850 0.000 1.215 264 Y CB 0.155 37.814 38.460 -1.336 0.000 1.120 264 Y HN 0.370 nan 8.280 nan 0.000 0.499 265 Y N 4.925 125.016 120.300 -0.349 0.000 2.335 265 Y HA 0.407 4.957 4.550 0.001 0.000 0.323 265 Y C -0.167 175.626 175.900 -0.179 0.000 1.224 265 Y CA -0.816 57.205 58.100 -0.132 0.000 1.241 265 Y CB 0.840 39.273 38.460 -0.046 0.000 1.235 265 Y HN 0.396 nan 8.280 nan 0.000 0.492 266 L N 1.331 122.680 121.223 0.210 0.000 2.371 266 L HA 0.261 4.601 4.340 0.000 0.000 0.272 266 L C 1.400 178.381 176.870 0.186 0.000 1.124 266 L CA 0.091 55.041 54.840 0.183 0.000 0.816 266 L CB 1.031 43.196 42.059 0.177 0.000 1.129 266 L HN 1.017 nan 8.230 nan 0.000 0.448 267 G N 1.525 110.421 108.800 0.159 0.000 2.511 267 G HA2 -0.109 3.851 3.960 0.000 0.000 0.217 267 G HA3 -0.109 3.851 3.960 0.000 0.000 0.217 267 G C 1.234 176.316 174.900 0.303 0.000 1.133 267 G CA 0.565 45.770 45.100 0.175 0.000 0.792 267 G HN 0.849 nan 8.290 nan 0.000 0.539 268 G N -0.740 108.212 108.800 0.252 0.000 2.920 268 G HA2 0.284 4.244 3.960 0.000 0.000 0.208 268 G HA3 0.284 4.244 3.960 0.000 0.000 0.208 268 G C -0.187 174.926 174.900 0.354 0.000 1.159 268 G CA -0.311 44.939 45.100 0.249 0.000 0.784 268 G HN 0.336 nan 8.290 nan 0.000 0.535 269 F N 0.943 121.046 119.950 0.255 0.000 3.395 269 F HA 0.455 4.982 4.527 0.000 0.000 0.382 269 F C -1.376 174.579 175.800 0.257 0.000 1.264 269 F CA -1.684 56.445 58.000 0.215 0.000 1.277 269 F CB 0.780 39.946 39.000 0.277 0.000 1.780 269 F HN 0.044 nan 8.300 nan 0.000 0.691 270 F N 2.896 123.061 119.950 0.358 0.000 2.715 270 F HA 1.040 5.567 4.527 0.000 0.000 0.318 270 F C -0.406 175.063 175.800 -0.552 0.000 1.141 270 F CA -0.674 57.239 58.000 -0.146 0.000 0.950 270 F CB 1.610 40.495 39.000 -0.192 0.000 1.374 270 F HN 0.519 nan 8.300 nan 0.000 0.477 271 G N -0.958 107.138 108.800 -1.173 0.000 2.325 271 G HA2 0.673 4.634 3.960 0.000 0.000 0.295 271 G HA3 0.673 4.634 3.960 0.000 0.000 0.295 271 G C -0.854 173.635 174.900 -0.685 0.000 1.274 271 G CA 0.050 44.590 45.100 -0.933 0.000 0.857 271 G HN 2.160 nan 8.290 nan 0.000 0.499 272 G N -1.320 107.423 108.800 -0.096 0.000 2.350 272 G HA2 0.594 4.554 3.960 0.000 0.000 0.276 272 G HA3 0.594 4.554 3.960 0.000 0.000 0.276 272 G C 0.123 175.187 174.900 0.273 0.000 1.313 272 G CA 0.775 45.988 45.100 0.188 0.000 0.903 272 G HN 2.196 nan 8.290 nan 0.000 0.490 273 S N -0.685 115.129 115.700 0.191 0.000 2.584 273 S HA 0.374 4.844 4.470 0.000 0.000 0.270 273 S C 1.640 176.203 174.600 -0.061 0.000 1.346 273 S CA 0.292 58.458 58.200 -0.056 0.000 1.018 273 S CB 1.436 64.579 63.200 -0.095 0.000 0.899 273 S HN 1.429 nan 8.310 nan 0.000 0.542 274 V N 1.879 121.725 119.914 -0.113 0.000 2.332 274 V HA -0.231 3.889 4.120 0.000 0.000 0.248 274 V C 2.935 178.996 176.094 -0.055 0.000 1.055 274 V CA 2.402 64.648 62.300 -0.090 0.000 1.038 274 V CB -1.334 30.454 31.823 -0.058 0.000 0.651 274 V HN 1.023 nan 8.190 nan 0.000 0.450 275 Q N -0.368 119.406 119.800 -0.044 0.000 2.061 275 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 275 Q C 2.275 178.262 176.000 -0.023 0.000 0.984 275 Q CA 1.879 57.667 55.803 -0.025 0.000 0.846 275 Q CB -0.058 28.669 28.738 -0.018 0.000 0.902 275 Q HN 0.609 nan 8.270 nan 0.000 0.421 276 E N -0.315 119.876 120.200 -0.015 0.000 2.107 276 E HA -0.108 4.242 4.350 0.000 0.000 0.191 276 E C 2.129 178.697 176.600 -0.052 0.000 0.982 276 E CA 0.888 57.283 56.400 -0.007 0.000 0.809 276 E CB -0.056 29.663 29.700 0.033 0.000 0.756 276 E HN 0.255 nan 8.360 nan 0.000 0.459 277 V N 1.551 121.432 119.914 -0.054 0.000 2.427 277 V HA -0.235 3.886 4.120 0.000 0.000 0.248 277 V C 2.331 178.372 176.094 -0.089 0.000 1.051 277 V CA 1.577 63.840 62.300 -0.062 0.000 1.048 277 V CB -0.430 31.352 31.823 -0.068 0.000 0.666 277 V HN 0.249 nan 8.190 nan 0.000 0.456 278 Q N -0.521 119.236 119.800 -0.073 0.000 2.167 278 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 278 Q C 2.468 178.407 176.000 -0.101 0.000 0.970 278 Q CA 1.146 56.910 55.803 -0.063 0.000 0.855 278 Q CB -0.149 28.577 28.738 -0.021 0.000 0.911 278 Q HN 0.577 nan 8.270 nan 0.000 0.438 279 R N 0.280 120.716 120.500 -0.107 0.000 2.075 279 R HA -0.135 4.205 4.340 0.000 0.000 0.232 279 R C 2.333 178.450 176.300 -0.304 0.000 1.126 279 R CA 1.020 57.047 56.100 -0.121 0.000 0.963 279 R CB -0.350 29.923 30.300 -0.044 0.000 0.858 279 R HN 0.172 nan 8.270 nan 0.000 0.435 280 L N 0.942 121.871 121.223 -0.490 0.000 1.994 280 L HA -0.174 4.166 4.340 0.000 0.000 0.208 280 L C 2.343 178.837 176.870 -0.627 0.000 1.071 280 L CA 2.485 56.732 54.840 -0.989 0.000 0.745 280 L CB -0.976 40.603 42.059 -0.800 0.000 0.892 280 L HN 0.277 nan 8.230 nan 0.000 0.431 281 T N -2.669 111.676 114.554 -0.349 0.000 2.821 281 T HA -0.236 4.114 4.350 0.000 0.000 0.267 281 T C 2.092 176.696 174.700 -0.160 0.000 1.046 281 T CA 1.347 63.311 62.100 -0.225 0.000 1.139 281 T CB -0.587 68.213 68.868 -0.113 0.000 0.871 281 T HN 0.465 nan 8.240 nan 0.000 0.454 282 R N 1.264 121.679 120.500 -0.141 0.000 2.081 282 R HA 0.065 4.405 4.340 0.000 0.000 0.235 282 R C 2.751 179.025 176.300 -0.043 0.000 1.131 282 R CA 1.347 57.411 56.100 -0.059 0.000 0.960 282 R CB -0.775 29.494 30.300 -0.052 0.000 0.856 282 R HN 0.489 nan 8.270 nan 0.000 0.436 283 A N 0.480 123.228 122.820 -0.122 0.000 1.902 283 A HA -0.218 4.102 4.320 0.000 0.000 0.217 283 A C 2.516 180.050 177.584 -0.083 0.000 1.181 283 A CA 1.550 53.546 52.037 -0.068 0.000 0.623 283 A CB -1.278 17.706 19.000 -0.026 0.000 0.818 283 A HN 0.661 nan 8.150 nan 0.000 0.443 284 C N -1.047 118.154 119.300 -0.165 0.000 2.413 284 C HA -0.180 4.281 4.460 0.000 0.000 0.277 284 C C 2.676 177.551 174.990 -0.192 0.000 1.228 284 C CA 1.828 60.744 59.018 -0.170 0.000 1.731 284 C CB -1.403 26.216 27.740 -0.202 0.000 2.042 284 C HN 0.807 nan 8.230 nan 0.000 0.468 285 H N 0.564 119.513 119.070 -0.201 0.000 2.289 285 H HA -0.177 4.380 4.556 0.000 0.000 0.296 285 H C 2.253 177.490 175.328 -0.152 0.000 1.091 285 H CA 2.687 58.632 56.048 -0.171 0.000 1.274 285 H CB -0.541 29.143 29.762 -0.130 0.000 1.364 285 H HN 0.650 nan 8.280 nan 0.000 0.490 286 Q N -0.431 119.238 119.800 -0.218 0.000 2.084 286 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 286 Q C 2.591 178.466 176.000 -0.207 0.000 0.978 286 Q CA 1.210 56.874 55.803 -0.231 0.000 0.844 286 Q CB -0.165 28.529 28.738 -0.073 0.000 0.898 286 Q HN 0.640 nan 8.270 nan 0.000 0.426 287 A N 0.726 123.442 122.820 -0.173 0.000 1.930 287 A HA -0.144 4.176 4.320 0.000 0.000 0.217 287 A C 2.038 179.469 177.584 -0.254 0.000 1.175 287 A CA 1.186 53.145 52.037 -0.130 0.000 0.627 287 A CB -0.408 18.595 19.000 0.004 0.000 0.815 287 A HN 0.275 nan 8.150 nan 0.000 0.443 288 M N -1.254 118.061 119.600 -0.475 0.000 2.229 288 M HA -0.086 4.394 4.480 0.000 0.000 0.264 288 M C 2.285 178.445 176.300 -0.233 0.000 1.063 288 M CA 1.362 56.410 55.300 -0.421 0.000 1.114 288 M CB -0.421 31.926 32.600 -0.421 0.000 1.387 288 M HN 0.430 nan 8.290 nan 0.000 0.420 289 M N -0.653 118.776 119.600 -0.285 0.000 2.132 289 M HA -0.151 4.330 4.480 0.000 0.000 0.263 289 M C 2.148 178.369 176.300 -0.131 0.000 1.065 289 M CA 1.138 56.302 55.300 -0.226 0.000 1.122 289 M CB -0.428 31.982 32.600 -0.317 0.000 1.365 289 M HN 0.087 nan 8.290 nan 0.000 0.411 290 V N 0.510 120.355 119.914 -0.114 0.000 2.343 290 V HA -0.275 3.845 4.120 0.000 0.000 0.247 290 V C 1.715 177.790 176.094 -0.032 0.000 1.051 290 V CA 1.963 64.228 62.300 -0.058 0.000 1.036 290 V CB -0.690 31.111 31.823 -0.037 0.000 0.654 290 V HN 0.379 nan 8.190 nan 0.000 0.451 291 D N -0.609 119.780 120.400 -0.017 0.000 2.097 291 D HA -0.201 4.439 4.640 0.000 0.000 0.195 291 D C 2.207 178.504 176.300 -0.005 0.000 0.989 291 D CA 1.466 55.475 54.000 0.016 0.000 0.827 291 D CB -0.236 40.611 40.800 0.078 0.000 0.966 291 D HN 0.502 nan 8.370 nan 0.000 0.456 292 Q N 0.045 119.830 119.800 -0.026 0.000 2.096 292 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 292 Q C 1.990 177.976 176.000 -0.025 0.000 0.982 292 Q CA 1.666 57.454 55.803 -0.025 0.000 0.850 292 Q CB -0.106 28.607 28.738 -0.042 0.000 0.901 292 Q HN 0.233 nan 8.270 nan 0.000 0.422 293 A N 0.885 123.686 122.820 -0.032 0.000 1.972 293 A HA -0.145 4.175 4.320 0.000 0.000 0.219 293 A C 1.481 179.052 177.584 -0.020 0.000 1.169 293 A CA 1.474 53.494 52.037 -0.028 0.000 0.635 293 A CB -0.304 18.677 19.000 -0.032 0.000 0.810 293 A HN 0.427 nan 8.150 nan 0.000 0.446 294 N N -0.491 118.198 118.700 -0.018 0.000 2.314 294 N HA 0.173 4.914 4.740 0.000 0.000 0.200 294 N C 0.916 176.418 175.510 -0.014 0.000 1.135 294 N CA 0.854 53.895 53.050 -0.016 0.000 0.835 294 N CB 0.236 38.714 38.487 -0.014 0.000 0.989 294 N HN 0.580 nan 8.380 nan 0.000 0.478 295 G N 1.470 110.262 108.800 -0.013 0.000 2.273 295 G HA2 -0.271 3.689 3.960 0.000 0.000 0.280 295 G HA3 -0.271 3.689 3.960 0.000 0.000 0.280 295 G C -0.124 174.770 174.900 -0.009 0.000 1.047 295 G CA 0.283 45.377 45.100 -0.011 0.000 0.869 295 G HN 0.433 nan 8.290 nan 0.000 0.502 296 I N -1.115 119.453 120.570 -0.003 0.000 2.686 296 I HA 0.704 4.874 4.170 0.000 0.000 0.295 296 I C -1.166 174.962 176.117 0.018 0.000 1.114 296 I CA -1.321 59.979 61.300 -0.001 0.000 1.038 296 I CB 2.121 40.118 38.000 -0.006 0.000 1.238 296 I HN 0.075 nan 8.210 nan 0.000 0.420 297 E N 5.745 125.953 120.200 0.012 0.000 2.218 297 E HA 0.644 4.995 4.350 0.000 0.000 0.263 297 E C -0.859 175.726 176.600 -0.025 0.000 0.879 297 E CA -0.546 55.875 56.400 0.035 0.000 0.762 297 E CB 1.873 31.606 29.700 0.054 0.000 1.166 297 E HN 0.679 nan 8.360 nan 0.000 0.415 298 A N 3.800 126.620 122.820 0.001 0.000 2.531 298 A HA 0.059 4.379 4.320 0.000 0.000 0.236 298 A C 1.458 178.874 177.584 -0.280 0.000 1.062 298 A CA 0.366 52.343 52.037 -0.100 0.000 0.760 298 A CB 0.505 19.431 19.000 -0.123 0.000 0.995 298 A HN 0.849 nan 8.150 nan 0.000 0.501 299 V N 1.862 121.620 119.914 -0.259 0.000 2.317 299 V HA -0.223 3.898 4.120 0.000 0.000 0.251 299 V C 1.087 176.693 176.094 -0.813 0.000 1.065 299 V CA 2.251 64.278 62.300 -0.454 0.000 1.049 299 V CB -0.376 31.287 31.823 -0.268 0.000 0.651 299 V HN 0.870 nan 8.190 nan 0.000 0.450 300 W N -0.871 120.286 121.300 -0.239 0.000 2.357 300 W HA 0.445 5.105 4.660 0.000 0.000 0.386 300 W C 1.094 177.566 176.519 -0.079 0.000 0.889 300 W CA 0.016 57.270 57.345 -0.151 0.000 2.425 300 W CB -0.102 29.410 29.460 0.086 0.000 1.244 300 W HN 0.547 nan 8.180 nan 0.000 0.646 301 H N -0.985 118.196 119.070 0.185 0.000 1.452 301 H HA -0.360 4.196 4.556 0.000 0.000 0.090 301 H C 1.136 176.613 175.328 0.248 0.000 0.968 301 H CA 1.745 57.901 56.048 0.180 0.000 1.901 301 H CB -1.009 28.828 29.762 0.125 0.000 2.257 301 H HN 0.006 nan 8.280 nan 0.000 0.961 302 D N 0.264 120.860 120.400 0.326 0.000 2.149 302 D HA -0.122 4.518 4.640 0.000 0.000 0.198 302 D C 1.976 178.369 176.300 0.154 0.000 0.990 302 D CA 1.641 55.757 54.000 0.194 0.000 0.839 302 D CB -0.239 40.600 40.800 0.064 0.000 0.948 302 D HN 0.564 nan 8.370 nan 0.000 0.460 303 E N 0.289 120.601 120.200 0.187 0.000 2.110 303 E HA -0.164 4.187 4.350 0.000 0.000 0.193 303 E C 1.645 178.301 176.600 0.093 0.000 0.988 303 E CA 1.089 57.564 56.400 0.125 0.000 0.804 303 E CB 0.099 29.916 29.700 0.194 0.000 0.745 303 E HN 0.091 nan 8.360 nan 0.000 0.458 304 S N -0.328 115.460 115.700 0.146 0.000 2.368 304 S HA -0.155 4.315 4.470 0.000 0.000 0.225 304 S C 1.582 176.119 174.600 -0.107 0.000 1.030 304 S CA 1.384 59.613 58.200 0.047 0.000 0.999 304 S CB -0.366 62.822 63.200 -0.020 0.000 0.844 304 S HN 0.465 nan 8.310 nan 0.000 0.459 305 H N 0.820 119.905 119.070 0.025 0.000 2.389 305 H HA 0.122 4.679 4.556 0.000 0.000 0.299 305 H C 2.098 177.402 175.328 -0.040 0.000 1.081 305 H CA 1.167 57.209 56.048 -0.009 0.000 1.345 305 H CB -0.195 29.551 29.762 -0.026 0.000 1.393 305 H HN 0.219 nan 8.280 nan 0.000 0.520 306 L N 0.319 121.545 121.223 0.005 0.000 2.083 306 L HA -0.190 4.150 4.340 0.000 0.000 0.209 306 L C 1.867 178.711 176.870 -0.044 0.000 1.083 306 L CA 1.356 56.129 54.840 -0.111 0.000 0.752 306 L CB -0.175 41.741 42.059 -0.238 0.000 0.899 306 L HN 0.312 nan 8.230 nan 0.000 0.433 307 N N 0.166 118.849 118.700 -0.028 0.000 2.166 307 N HA -0.232 4.508 4.740 0.000 0.000 0.186 307 N C 1.822 177.297 175.510 -0.059 0.000 1.019 307 N CA 1.375 54.431 53.050 0.010 0.000 0.856 307 N CB -0.052 38.429 38.487 -0.009 0.000 0.993 307 N HN 0.248 nan 8.380 nan 0.000 0.426 308 K N 0.806 121.154 120.400 -0.087 0.000 2.057 308 K HA -0.139 4.181 4.320 0.000 0.000 0.207 308 K C 1.985 178.584 176.600 -0.001 0.000 1.049 308 K CA 1.036 57.265 56.287 -0.097 0.000 0.931 308 K CB -0.737 31.721 32.500 -0.070 0.000 0.714 308 K HN 0.174 nan 8.250 nan 0.000 0.440 309 Y N 0.637 120.906 120.300 -0.052 0.000 2.145 309 Y HA -0.105 4.446 4.550 0.000 0.000 0.286 309 Y C 1.587 177.500 175.900 0.022 0.000 1.145 309 Y CA 1.851 59.950 58.100 -0.002 0.000 1.148 309 Y CB -0.029 38.353 38.460 -0.129 0.000 0.981 309 Y HN 0.008 nan 8.280 nan 0.000 0.507 310 L N -0.507 120.738 121.223 0.038 0.000 2.291 310 L HA -0.142 4.198 4.340 0.000 0.000 0.214 310 L C 2.198 179.017 176.870 -0.086 0.000 1.120 310 L CA 0.472 55.253 54.840 -0.099 0.000 0.799 310 L CB -0.465 41.364 42.059 -0.384 0.000 0.925 310 L HN 0.332 nan 8.230 nan 0.000 0.446 311 L N -0.218 120.969 121.223 -0.059 0.000 2.056 311 L HA -0.106 4.234 4.340 0.000 0.000 0.207 311 L C 2.568 179.295 176.870 -0.239 0.000 1.078 311 L CA 1.686 56.459 54.840 -0.111 0.000 0.749 311 L CB -0.406 41.565 42.059 -0.147 0.000 0.901 311 L HN 0.083 nan 8.230 nan 0.000 0.433 312 R N -0.996 119.337 120.500 -0.278 0.000 2.246 312 R HA 0.143 4.483 4.340 0.000 0.000 0.199 312 R C -0.109 175.755 176.300 -0.728 0.000 0.984 312 R CA 0.308 56.137 56.100 -0.453 0.000 1.015 312 R CB -0.519 29.506 30.300 -0.458 0.000 0.930 312 R HN 0.501 nan 8.270 nan 0.000 0.475 313 H N 0.623 119.399 119.070 -0.490 0.000 2.791 313 H HA 0.247 4.803 4.556 0.000 0.000 0.272 313 H C -0.532 174.562 175.328 -0.390 0.000 1.188 313 H CA -0.697 55.068 56.048 -0.472 0.000 1.436 313 H CB 0.889 30.219 29.762 -0.719 0.000 1.467 313 H HN -0.364 nan 8.280 nan 0.000 0.500 314 K N 3.932 124.096 120.400 -0.394 0.000 2.451 314 K HA 0.106 4.427 4.320 0.000 0.000 0.280 314 K C -2.331 174.149 176.600 -0.200 0.000 1.020 314 K CA -1.621 54.309 56.287 -0.596 0.000 1.008 314 K CB 0.269 31.913 32.500 -1.427 0.000 0.917 314 K HN 0.458 nan 8.250 nan 0.000 0.478 315 P HA 0.024 nan 4.420 nan 0.000 0.271 315 P C 0.522 178.054 177.300 0.386 0.000 1.218 315 P CA -0.095 63.126 63.100 0.202 0.000 0.780 315 P CB 0.464 32.277 31.700 0.189 0.000 0.901 316 T N -1.032 113.693 114.554 0.284 0.000 3.088 316 T HA 0.118 4.468 4.350 0.000 0.000 0.259 316 T C 0.577 175.418 174.700 0.234 0.000 1.122 316 T CA 0.638 62.905 62.100 0.278 0.000 1.095 316 T CB -0.005 68.988 68.868 0.207 0.000 0.930 316 T HN 0.371 nan 8.240 nan 0.000 0.508 317 K N 0.193 120.726 120.400 0.222 0.000 2.532 317 K HA 0.657 4.977 4.320 0.000 0.000 0.265 317 K C -1.917 174.763 176.600 0.134 0.000 0.948 317 K CA -0.860 55.493 56.287 0.110 0.000 0.842 317 K CB 3.216 35.698 32.500 -0.031 0.000 1.392 317 K HN -0.113 nan 8.250 nan 0.000 0.436 318 V N 3.273 123.204 119.914 0.028 0.000 2.487 318 V HA 0.403 4.524 4.120 0.000 0.000 0.298 318 V C -0.481 175.475 176.094 -0.230 0.000 1.028 318 V CA -0.938 61.363 62.300 0.002 0.000 0.860 318 V CB 1.540 33.360 31.823 -0.006 0.000 0.991 318 V HN 0.555 nan 8.190 nan 0.000 0.427 319 L N 4.012 125.055 121.223 -0.301 0.000 2.326 319 L HA 0.490 4.831 4.340 0.000 0.000 0.278 319 L C 0.953 177.555 176.870 -0.446 0.000 1.092 319 L CA -0.127 54.388 54.840 -0.542 0.000 0.810 319 L CB 1.660 43.214 42.059 -0.840 0.000 1.153 319 L HN 0.840 nan 8.230 nan 0.000 0.439 320 S N 2.410 117.764 115.700 -0.577 0.000 2.608 320 S HA 0.230 4.700 4.470 0.000 0.000 0.261 320 S C -1.929 172.428 174.600 -0.405 0.000 1.314 320 S CA -1.030 56.637 58.200 -0.888 0.000 0.992 320 S CB 0.672 62.737 63.200 -1.891 0.000 0.935 320 S HN 0.449 nan 8.310 nan 0.000 0.564 321 P HA 0.019 nan 4.420 nan 0.000 0.231 321 P C 0.722 178.015 177.300 -0.012 0.000 1.158 321 P CA 0.750 63.832 63.100 -0.031 0.000 0.763 321 P CB -0.132 31.637 31.700 0.115 0.000 0.805 322 E N -1.420 118.651 120.200 -0.215 0.000 2.209 322 E HA -0.210 4.140 4.350 0.000 0.000 0.196 322 E C 1.028 177.470 176.600 -0.264 0.000 0.993 322 E CA 1.126 57.350 56.400 -0.294 0.000 0.819 322 E CB -0.548 28.936 29.700 -0.361 0.000 0.745 322 E HN 0.449 nan 8.360 nan 0.000 0.477 323 Y N -0.336 119.921 120.300 -0.072 0.000 2.544 323 Y HA 0.192 4.742 4.550 0.000 0.000 0.286 323 Y C 0.717 176.802 175.900 0.309 0.000 1.141 323 Y CA 0.366 58.477 58.100 0.019 0.000 1.299 323 Y CB 0.583 38.829 38.460 -0.357 0.000 1.030 323 Y HN -0.057 nan 8.280 nan 0.000 0.543 324 L N 0.367 121.793 121.223 0.339 0.000 2.680 324 L HA 0.230 4.571 4.340 0.000 0.000 0.260 324 L C -1.708 175.299 176.870 0.228 0.000 0.975 324 L CA -0.330 54.710 54.840 0.333 0.000 0.920 324 L CB 0.939 43.220 42.059 0.370 0.000 1.234 324 L HN 0.116 nan 8.230 nan 0.000 0.429 325 W N 4.467 125.711 121.300 -0.094 0.000 2.882 325 W HA 0.428 5.088 4.660 0.000 0.000 0.345 325 W C -1.547 174.885 176.519 -0.145 0.000 1.125 325 W CA -0.435 56.837 57.345 -0.121 0.000 1.167 325 W CB 2.295 31.653 29.460 -0.170 0.000 1.431 325 W HN 0.397 nan 8.180 nan 0.000 0.543 326 D N 3.196 123.163 120.400 -0.723 0.000 2.440 326 D HA 0.083 4.723 4.640 0.000 0.000 0.252 326 D C 0.593 176.644 176.300 -0.414 0.000 1.180 326 D CA -0.077 53.661 54.000 -0.438 0.000 0.894 326 D CB 1.662 42.230 40.800 -0.386 0.000 1.111 326 D HN 0.522 nan 8.370 nan 0.000 0.544 327 Q N 2.227 122.002 119.800 -0.042 0.000 2.167 327 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 327 Q C 1.094 177.136 176.000 0.069 0.000 0.970 327 Q CA 1.420 57.312 55.803 0.147 0.000 0.855 327 Q CB 0.458 29.295 28.738 0.165 0.000 0.911 327 Q HN 0.413 nan 8.270 nan 0.000 0.438 328 Q N 0.055 119.857 119.800 0.003 0.000 2.084 328 Q HA -0.143 4.198 4.340 0.000 0.000 0.202 328 Q C 1.793 177.783 176.000 -0.016 0.000 0.978 328 Q CA 1.207 57.014 55.803 0.006 0.000 0.844 328 Q CB -0.090 28.644 28.738 -0.007 0.000 0.898 328 Q HN 0.300 nan 8.270 nan 0.000 0.426 329 L N -1.195 119.980 121.223 -0.079 0.000 2.209 329 L HA 0.077 4.417 4.340 0.000 0.000 0.207 329 L C 1.067 177.877 176.870 -0.100 0.000 1.094 329 L CA 1.422 56.202 54.840 -0.101 0.000 0.790 329 L CB 0.289 42.254 42.059 -0.158 0.000 0.932 329 L HN 0.185 nan 8.230 nan 0.000 0.447 330 L N -1.647 119.500 121.223 -0.128 0.000 2.966 330 L HA 0.477 4.817 4.340 0.000 0.000 0.262 330 L C 1.162 178.207 176.870 0.291 0.000 1.165 330 L CA 0.148 54.968 54.840 -0.034 0.000 0.978 330 L CB 0.049 41.843 42.059 -0.442 0.000 1.337 330 L HN 0.313 nan 8.230 nan 0.000 0.563 331 G N 0.596 109.575 108.800 0.297 0.000 2.528 331 G HA2 -0.335 3.626 3.960 0.000 0.000 0.262 331 G HA3 -0.335 3.626 3.960 0.000 0.000 0.262 331 G C -1.088 174.156 174.900 0.573 0.000 1.200 331 G CA 0.131 45.459 45.100 0.379 0.000 0.951 331 G HN 0.171 nan 8.290 nan 0.000 0.566 332 W N 2.582 124.015 121.300 0.221 0.000 2.330 332 W HA 0.585 5.245 4.660 0.000 0.000 0.286 332 W C -2.320 174.208 176.519 0.016 0.000 1.019 332 W CA -2.284 55.094 57.345 0.055 0.000 1.485 332 W CB -0.152 29.313 29.460 0.008 0.000 1.457 332 W HN 0.565 nan 8.180 nan 0.000 0.359 333 P HA 0.254 nan 4.420 nan 0.000 0.272 333 P C 0.846 178.247 177.300 0.169 0.000 1.230 333 P CA 0.270 63.513 63.100 0.238 0.000 0.788 333 P CB 0.951 32.812 31.700 0.267 0.000 0.949 334 A N 1.760 124.633 122.820 0.089 0.000 1.978 334 A HA -0.164 4.156 4.320 0.000 0.000 0.220 334 A C 1.817 179.412 177.584 0.018 0.000 1.170 334 A CA 2.086 54.136 52.037 0.023 0.000 0.636 334 A CB -1.627 17.374 19.000 0.001 0.000 0.810 334 A HN 0.524 nan 8.150 nan 0.000 0.448 335 V N -2.484 117.446 119.914 0.028 0.000 3.078 335 V HA 0.128 4.248 4.120 0.000 0.000 0.265 335 V C 0.817 176.916 176.094 0.009 0.000 1.122 335 V CA 0.666 62.944 62.300 -0.037 0.000 1.141 335 V CB -1.051 30.744 31.823 -0.047 0.000 0.735 335 V HN 0.354 nan 8.190 nan 0.000 0.498 336 L N 1.262 122.502 121.223 0.029 0.000 2.259 336 L HA 0.468 4.808 4.340 0.000 0.000 0.288 336 L C 1.464 178.449 176.870 0.192 0.000 1.051 336 L CA -0.269 54.575 54.840 0.007 0.000 0.824 336 L CB 1.089 42.941 42.059 -0.345 0.000 1.206 336 L HN 0.131 nan 8.230 nan 0.000 0.429 337 R N 1.587 122.170 120.500 0.139 0.000 2.200 337 R HA 0.102 4.442 4.340 0.000 0.000 0.208 337 R C -0.030 176.404 176.300 0.224 0.000 1.033 337 R CA 0.719 56.910 56.100 0.152 0.000 1.000 337 R CB 0.266 30.602 30.300 0.060 0.000 0.906 337 R HN 0.502 nan 8.270 nan 0.000 0.462 338 K N 0.548 121.012 120.400 0.107 0.000 2.502 338 K HA 0.416 4.736 4.320 0.000 0.000 0.257 338 K C -1.208 175.223 176.600 -0.282 0.000 0.938 338 K CA -0.612 55.681 56.287 0.009 0.000 0.819 338 K CB 2.554 35.040 32.500 -0.024 0.000 1.333 338 K HN -0.126 nan 8.250 nan 0.000 0.434 339 L N 3.535 124.487 121.223 -0.452 0.000 2.324 339 L HA 0.434 4.774 4.340 0.000 0.000 0.274 339 L C 0.888 177.574 176.870 -0.307 0.000 1.012 339 L CA -0.442 54.062 54.840 -0.559 0.000 0.859 339 L CB 1.136 42.683 42.059 -0.853 0.000 1.224 339 L HN 0.548 nan 8.230 nan 0.000 0.429 340 R N 2.243 122.602 120.500 -0.234 0.000 2.112 340 R HA 0.159 4.499 4.340 0.000 0.000 0.216 340 R C -0.331 176.001 176.300 0.053 0.000 1.080 340 R CA 0.803 56.824 56.100 -0.132 0.000 0.996 340 R CB 0.459 30.599 30.300 -0.267 0.000 0.902 340 R HN 0.318 nan 8.270 nan 0.000 0.449 341 F N 1.469 121.328 119.950 -0.151 0.000 2.653 341 F HA 0.293 4.820 4.527 0.001 0.000 0.327 341 F C -1.023 174.706 175.800 -0.118 0.000 1.195 341 F CA -0.827 57.038 58.000 -0.225 0.000 0.993 341 F CB 1.689 40.558 39.000 -0.218 0.000 1.259 341 F HN -0.108 nan 8.300 nan 0.000 0.478 342 T N 2.512 116.833 114.554 -0.387 0.000 2.906 342 T HA 0.867 5.217 4.350 0.000 0.000 0.295 342 T C -0.322 174.151 174.700 -0.378 0.000 1.075 342 T CA -0.758 61.168 62.100 -0.290 0.000 1.005 342 T CB 1.594 70.388 68.868 -0.123 0.000 1.136 342 T HN 0.951 nan 8.240 nan 0.000 0.498 343 A N 1.589 124.244 122.820 -0.276 0.000 2.462 343 A HA 0.552 4.873 4.320 0.000 0.000 0.243 343 A C 0.284 177.778 177.584 -0.150 0.000 1.076 343 A CA -0.518 51.374 52.037 -0.242 0.000 0.773 343 A CB -0.142 18.741 19.000 -0.195 0.000 1.010 343 A HN 0.874 nan 8.150 nan 0.000 0.493 344 V N 5.899 125.742 119.914 -0.119 0.000 2.432 344 V HA 0.306 4.427 4.120 0.000 0.000 0.275 344 V C -1.218 174.894 176.094 0.030 0.000 1.043 344 V CA -0.830 61.471 62.300 0.000 0.000 0.925 344 V CB 0.841 32.740 31.823 0.126 0.000 0.985 344 V HN 0.996 nan 8.190 nan 0.000 0.466 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.128 63.100 0.047 0.000 0.800 345 P CB 0.000 31.715 31.700 0.026 0.000 0.726