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 2cmw_1_A DATA FIRST_RESID 44 DATA SEQUENCE MRVGKKIGCG NFGELRLGKN LYTNEYVAIK LEPIKSRAPQ LHLEYRFYKQ DATA SEQUENCE LGSAGEGLPQ VYYFGPXGKY NAMVLELLGP SLEDLFDLCD RTFTLKTVLM DATA SEQUENCE IAIQLLSRME YVHSKNLIYR DVKPENFLIG RQGNKKEHVI HIIDFGLAKE DATA SEQUENCE YIDPETKKHI PYREHKSLXG TARYMSINTH LGKEQSRRDD LEALGHMFMY DATA SEQUENCE FLRGSLPWQG LKADTLKERY QKIGDTKRNT PIEALCENFP EEMATYLRYV DATA SEQUENCE RRLDFFEKPD YEYLRTLFTD LFEKKGYTFD YAYDWVGRPI PTPVGS 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 44 M HA 0.000 nan 4.480 nan 0.000 0.227 44 M C 0.000 176.325 176.300 0.041 0.000 1.140 44 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 44 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 45 R N 2.109 122.636 120.500 0.046 0.000 2.539 45 R HA 0.570 4.910 4.340 -0.000 0.000 0.275 45 R C 0.051 176.399 176.300 0.080 0.000 1.077 45 R CA -0.270 55.877 56.100 0.078 0.000 1.097 45 R CB 1.122 31.446 30.300 0.041 0.000 1.018 45 R HN 0.479 nan 8.270 nan 0.000 0.483 46 V N 0.077 120.058 119.914 0.112 0.000 2.901 46 V HA 0.289 4.409 4.120 -0.000 0.000 0.307 46 V C 1.214 177.325 176.094 0.027 0.000 1.084 46 V CA 0.663 63.013 62.300 0.083 0.000 1.184 46 V CB 0.621 32.479 31.823 0.058 0.000 0.941 46 V HN 1.058 nan 8.190 nan 0.000 0.493 47 G N 2.240 111.044 108.800 0.008 0.000 2.213 47 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.236 47 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.236 47 G C 0.288 175.177 174.900 -0.018 0.000 0.991 47 G CA 0.278 45.371 45.100 -0.012 0.000 0.629 47 G HN 1.306 nan 8.290 nan 0.000 0.517 48 K N 1.647 122.038 120.400 -0.015 0.000 2.489 48 K HA 0.324 4.644 4.320 -0.000 0.000 0.278 48 K C 0.679 177.257 176.600 -0.036 0.000 1.000 48 K CA 0.071 56.343 56.287 -0.025 0.000 1.012 48 K CB 0.415 32.895 32.500 -0.033 0.000 0.903 48 K HN 0.346 nan 8.250 nan 0.000 0.485 49 K N 5.321 125.701 120.400 -0.034 0.000 2.383 49 K HA 0.085 4.405 4.320 -0.000 0.000 0.286 49 K C 0.443 177.021 176.600 -0.036 0.000 1.051 49 K CA -0.026 56.239 56.287 -0.037 0.000 0.974 49 K CB 0.084 32.567 32.500 -0.028 0.000 0.968 49 K HN 0.761 nan 8.250 nan 0.000 0.475 50 I N 0.572 121.118 120.570 -0.039 0.000 4.147 50 I HA 0.440 4.610 4.170 -0.000 0.000 0.329 50 I C 0.223 176.324 176.117 -0.026 0.000 1.424 50 I CA -0.663 60.614 61.300 -0.039 0.000 1.127 50 I CB 1.051 39.019 38.000 -0.053 0.000 1.128 50 I HN 0.559 nan 8.210 nan 0.000 0.417 51 G N 0.070 108.858 108.800 -0.020 0.000 2.596 51 G HA2 0.434 4.394 3.960 -0.000 0.000 0.296 51 G HA3 0.434 4.394 3.960 -0.000 0.000 0.296 51 G C -1.886 173.012 174.900 -0.004 0.000 1.513 51 G CA -0.408 44.687 45.100 -0.008 0.000 0.851 51 G HN 0.021 nan 8.290 nan 0.000 0.548 52 C N 1.609 120.911 119.300 0.004 0.000 2.335 52 C HA 0.823 5.283 4.460 -0.000 0.000 0.318 52 C C 1.074 176.072 174.990 0.012 0.000 1.150 52 C CA 0.217 59.238 59.018 0.006 0.000 1.466 52 C CB -0.069 27.672 27.740 0.002 0.000 2.024 52 C HN 1.061 nan 8.230 nan 0.000 0.429 53 G N 2.853 111.668 108.800 0.025 0.000 2.531 53 G HA2 0.259 4.219 3.960 -0.000 0.000 0.313 53 G HA3 0.259 4.219 3.960 -0.000 0.000 0.313 53 G C 0.533 175.430 174.900 -0.005 0.000 1.238 53 G CA -0.408 44.715 45.100 0.039 0.000 0.994 53 G HN 0.770 nan 8.290 nan 0.000 0.493 54 N N -1.173 117.496 118.700 -0.051 0.000 2.270 54 N HA -0.013 4.727 4.740 -0.000 0.000 0.181 54 N C 0.960 176.214 175.510 -0.427 0.000 1.016 54 N CA 0.964 53.840 53.050 -0.289 0.000 0.870 54 N CB 0.053 38.260 38.487 -0.467 0.000 0.979 54 N HN 0.385 nan 8.380 nan 0.000 0.431 55 F N -0.691 119.291 119.950 0.053 0.000 2.682 55 F HA 0.425 4.952 4.527 -0.000 0.000 0.308 55 F C 1.215 177.063 175.800 0.079 0.000 1.093 55 F CA -0.292 57.748 58.000 0.066 0.000 1.244 55 F CB 1.079 40.124 39.000 0.075 0.000 1.052 55 F HN -0.055 nan 8.300 nan 0.000 0.573 56 G N 0.090 109.007 108.800 0.195 0.000 2.435 56 G HA2 0.406 4.365 3.960 -0.000 0.000 0.228 56 G HA3 0.406 4.365 3.960 -0.000 0.000 0.228 56 G C -1.577 173.367 174.900 0.074 0.000 1.198 56 G CA -0.557 44.634 45.100 0.151 0.000 0.948 56 G HN 0.083 nan 8.290 nan 0.000 0.487 57 E N -1.530 118.676 120.200 0.010 0.000 2.450 57 E HA 0.769 5.119 4.350 -0.000 0.000 0.272 57 E C -1.915 174.656 176.600 -0.048 0.000 0.967 57 E CA -0.973 55.411 56.400 -0.027 0.000 0.818 57 E CB 2.520 32.185 29.700 -0.058 0.000 1.401 57 E HN 0.632 nan 8.360 nan 0.000 0.450 58 L N 0.586 121.783 121.223 -0.043 0.000 2.385 58 L HA 0.566 4.906 4.340 -0.000 0.000 0.273 58 L C -1.056 175.781 176.870 -0.055 0.000 0.990 58 L CA -0.288 54.531 54.840 -0.036 0.000 0.821 58 L CB 1.664 43.720 42.059 -0.006 0.000 1.279 58 L HN 0.607 nan 8.230 nan 0.000 0.412 59 R N 3.275 123.738 120.500 -0.061 0.000 2.795 59 R HA 0.567 4.907 4.340 -0.000 0.000 0.275 59 R C -1.539 174.740 176.300 -0.034 0.000 0.981 59 R CA -1.226 54.839 56.100 -0.059 0.000 0.917 59 R CB 2.083 32.331 30.300 -0.087 0.000 1.202 59 R HN 0.475 nan 8.270 nan 0.000 0.469 60 L N 1.396 122.603 121.223 -0.025 0.000 2.360 60 L HA 0.425 4.765 4.340 -0.000 0.000 0.276 60 L C 0.053 176.947 176.870 0.040 0.000 1.121 60 L CA 0.768 55.611 54.840 0.006 0.000 0.845 60 L CB 1.078 43.126 42.059 -0.019 0.000 1.143 60 L HN 0.778 nan 8.230 nan 0.000 0.452 61 G N 3.849 112.690 108.800 0.067 0.000 2.816 61 G HA2 0.545 4.505 3.960 -0.000 0.000 0.288 61 G HA3 0.545 4.505 3.960 -0.000 0.000 0.288 61 G C -1.606 173.327 174.900 0.055 0.000 1.334 61 G CA -0.730 44.389 45.100 0.033 0.000 0.978 61 G HN 0.633 nan 8.290 nan 0.000 0.493 62 K N -0.136 120.235 120.400 -0.048 0.000 2.316 62 K HA 0.358 4.678 4.320 -0.000 0.000 0.251 62 K C -1.100 175.393 176.600 -0.178 0.000 0.934 62 K CA -0.823 55.386 56.287 -0.130 0.000 0.802 62 K CB 1.580 33.979 32.500 -0.169 0.000 1.171 62 K HN 0.401 nan 8.250 nan 0.000 0.426 63 N N 4.896 123.468 118.700 -0.213 0.000 2.420 63 N HA 0.120 4.860 4.740 -0.000 0.000 0.249 63 N C 0.654 176.035 175.510 -0.215 0.000 1.033 63 N CA -0.109 52.774 53.050 -0.279 0.000 0.944 63 N CB 0.588 38.874 38.487 -0.334 0.000 1.113 63 N HN 0.710 nan 8.380 nan 0.000 0.502 64 L N 3.179 124.262 121.223 -0.234 0.000 2.265 64 L HA -0.154 4.186 4.340 -0.000 0.000 0.215 64 L C 1.125 178.013 176.870 0.030 0.000 1.117 64 L CA 0.822 55.588 54.840 -0.122 0.000 0.782 64 L CB -0.394 41.589 42.059 -0.126 0.000 0.914 64 L HN 0.547 nan 8.230 nan 0.000 0.441 65 Y N -0.013 120.219 120.300 -0.114 0.000 2.314 65 Y HA -0.131 4.419 4.550 -0.000 0.000 0.293 65 Y C 2.745 178.593 175.900 -0.087 0.000 1.129 65 Y CA 1.236 59.282 58.100 -0.090 0.000 1.201 65 Y CB -0.899 37.507 38.460 -0.089 0.000 0.999 65 Y HN 0.314 nan 8.280 nan 0.000 0.541 66 T N -5.398 109.189 114.554 0.054 0.000 3.004 66 T HA 0.174 4.524 4.350 -0.000 0.000 0.266 66 T C 0.571 175.239 174.700 -0.053 0.000 0.986 66 T CA 0.298 62.396 62.100 -0.004 0.000 0.902 66 T CB -0.058 68.800 68.868 -0.017 0.000 1.118 66 T HN 0.117 nan 8.240 nan 0.000 0.522 67 N N 1.177 119.824 118.700 -0.088 0.000 2.815 67 N HA -0.146 4.594 4.740 -0.000 0.000 0.247 67 N C -0.458 174.921 175.510 -0.218 0.000 1.030 67 N CA 1.171 54.131 53.050 -0.150 0.000 0.881 67 N CB -1.322 37.090 38.487 -0.125 0.000 1.134 67 N HN 0.729 nan 8.380 nan 0.000 0.582 68 E N -0.125 119.977 120.200 -0.164 0.000 2.366 68 E HA 0.127 4.477 4.350 -0.000 0.000 0.266 68 E C -0.097 176.405 176.600 -0.164 0.000 1.051 68 E CA -0.299 56.017 56.400 -0.139 0.000 0.884 68 E CB 0.361 30.030 29.700 -0.052 0.000 1.006 68 E HN 0.113 nan 8.360 nan 0.000 0.417 69 Y N 0.731 121.009 120.300 -0.036 0.000 2.397 69 Y HA 0.165 4.714 4.550 -0.000 0.000 0.335 69 Y C 0.651 176.535 175.900 -0.027 0.000 1.213 69 Y CA -0.311 57.768 58.100 -0.036 0.000 1.391 69 Y CB 0.593 39.040 38.460 -0.023 0.000 1.293 69 Y HN 0.211 nan 8.280 nan 0.000 0.557 70 V N -0.767 119.238 119.914 0.153 0.000 3.141 70 V HA 0.981 5.101 4.120 -0.000 0.000 0.312 70 V C -0.665 175.484 176.094 0.092 0.000 1.157 70 V CA -1.573 60.794 62.300 0.112 0.000 1.041 70 V CB 1.537 33.400 31.823 0.067 0.000 1.071 70 V HN 0.864 nan 8.190 nan 0.000 0.441 71 A N 2.077 124.947 122.820 0.085 0.000 2.292 71 A HA 0.871 5.191 4.320 -0.000 0.000 0.319 71 A C -0.470 177.142 177.584 0.048 0.000 1.206 71 A CA -0.602 51.464 52.037 0.048 0.000 0.835 71 A CB 0.241 19.262 19.000 0.035 0.000 1.164 71 A HN 0.880 nan 8.150 nan 0.000 0.505 72 I N 2.504 123.083 120.570 0.016 0.000 2.390 72 I HA 0.271 4.441 4.170 -0.000 0.000 0.283 72 I C 0.202 176.310 176.117 -0.015 0.000 1.016 72 I CA -0.311 60.988 61.300 -0.001 0.000 1.151 72 I CB 1.449 39.424 38.000 -0.040 0.000 1.293 72 I HN 0.635 nan 8.210 nan 0.000 0.458 73 K N 7.410 127.822 120.400 0.019 0.000 2.258 73 K HA 0.602 4.922 4.320 -0.000 0.000 0.284 73 K C -1.201 175.398 176.600 -0.002 0.000 1.051 73 K CA -0.392 55.915 56.287 0.032 0.000 0.923 73 K CB 0.850 33.412 32.500 0.104 0.000 1.046 73 K HN 0.569 nan 8.250 nan 0.000 0.474 74 L N 3.508 124.705 121.223 -0.043 0.000 2.346 74 L HA 0.462 4.802 4.340 -0.000 0.000 0.276 74 L C -0.519 176.387 176.870 0.060 0.000 1.006 74 L CA -0.685 54.099 54.840 -0.093 0.000 0.817 74 L CB 1.928 43.718 42.059 -0.449 0.000 1.272 74 L HN 0.694 nan 8.230 nan 0.000 0.421 75 E N 4.162 124.464 120.200 0.170 0.000 2.246 75 E HA 0.435 4.785 4.350 -0.000 0.000 0.266 75 E C -2.628 174.150 176.600 0.297 0.000 0.880 75 E CA -2.080 54.462 56.400 0.236 0.000 0.762 75 E CB 2.618 32.429 29.700 0.185 0.000 1.180 75 E HN 0.198 nan 8.360 nan 0.000 0.416 76 P HA 0.024 nan 4.420 nan 0.000 0.265 76 P C 0.626 177.961 177.300 0.058 0.000 1.193 76 P CA 0.333 63.498 63.100 0.108 0.000 0.765 76 P CB 0.532 32.272 31.700 0.066 0.000 0.823 77 I N 2.183 122.744 120.570 -0.015 0.000 2.454 77 I HA -0.242 3.928 4.170 -0.000 0.000 0.254 77 I C 1.780 177.902 176.117 0.009 0.000 1.156 77 I CA 1.554 62.855 61.300 0.000 0.000 1.433 77 I CB -0.388 37.592 38.000 -0.033 0.000 1.082 77 I HN 0.423 nan 8.210 nan 0.000 0.432 78 K N 0.430 120.825 120.400 -0.008 0.000 2.555 78 K HA 0.007 4.327 4.320 -0.000 0.000 0.193 78 K C 0.941 177.562 176.600 0.035 0.000 1.032 78 K CA -0.052 56.238 56.287 0.006 0.000 1.004 78 K CB -0.013 32.480 32.500 -0.011 0.000 0.804 78 K HN 0.105 nan 8.250 nan 0.000 0.496 79 S N 1.185 116.921 115.700 0.060 0.000 2.593 79 S HA -0.044 4.425 4.470 -0.000 0.000 0.300 79 S C 0.956 175.598 174.600 0.071 0.000 1.267 79 S CA -0.099 58.154 58.200 0.088 0.000 1.065 79 S CB 0.435 63.705 63.200 0.118 0.000 0.807 79 S HN 0.192 nan 8.310 nan 0.000 0.499 80 R N 2.906 123.451 120.500 0.076 0.000 2.334 80 R HA 0.243 4.583 4.340 -0.000 0.000 0.216 80 R C 0.324 176.666 176.300 0.069 0.000 0.905 80 R CA 0.457 56.593 56.100 0.061 0.000 1.064 80 R CB -0.099 30.232 30.300 0.052 0.000 1.046 80 R HN 0.552 nan 8.270 nan 0.000 0.508 81 A N 2.102 124.976 122.820 0.091 0.000 3.410 81 A HA 0.344 4.664 4.320 -0.000 0.000 0.276 81 A C -2.494 175.105 177.584 0.025 0.000 0.995 81 A CA -1.166 50.918 52.037 0.077 0.000 0.934 81 A CB 0.430 19.515 19.000 0.142 0.000 1.191 81 A HN -0.117 nan 8.150 nan 0.000 0.511 82 P HA 0.118 nan 4.420 nan 0.000 0.268 82 P C 0.074 177.338 177.300 -0.060 0.000 1.204 82 P CA 0.469 63.575 63.100 0.010 0.000 0.768 82 P CB 1.102 32.836 31.700 0.056 0.000 0.842 83 Q N 1.421 121.156 119.800 -0.109 0.000 2.210 83 Q HA 0.077 4.417 4.340 -0.000 0.000 0.252 83 Q C 1.416 177.410 176.000 -0.010 0.000 0.811 83 Q CA -0.159 55.550 55.803 -0.156 0.000 0.953 83 Q CB 0.139 28.599 28.738 -0.464 0.000 1.136 83 Q HN 0.231 nan 8.270 nan 0.000 0.491 84 L N 0.497 121.775 121.223 0.092 0.000 2.093 84 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 84 L C 2.020 179.056 176.870 0.277 0.000 1.085 84 L CA 2.002 56.982 54.840 0.234 0.000 0.755 84 L CB -0.371 41.878 42.059 0.316 0.000 0.904 84 L HN 0.328 nan 8.230 nan 0.000 0.435 85 H N -1.470 117.612 119.070 0.020 0.000 2.389 85 H HA -0.102 4.454 4.556 -0.000 0.000 0.299 85 H C 2.275 177.444 175.328 -0.265 0.000 1.081 85 H CA 1.246 57.038 56.048 -0.426 0.000 1.345 85 H CB 0.197 29.688 29.762 -0.452 0.000 1.393 85 H HN 0.297 nan 8.280 nan 0.000 0.520 86 L N 0.571 121.735 121.223 -0.099 0.000 2.013 86 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 86 L C 2.608 179.329 176.870 -0.248 0.000 1.073 86 L CA 1.814 56.483 54.840 -0.284 0.000 0.753 86 L CB -0.417 41.543 42.059 -0.164 0.000 0.890 86 L HN 0.461 nan 8.230 nan 0.000 0.432 87 E N -0.713 119.524 120.200 0.062 0.000 2.077 87 E HA -0.296 4.054 4.350 -0.000 0.000 0.193 87 E C 2.203 178.961 176.600 0.264 0.000 0.989 87 E CA 1.415 57.956 56.400 0.235 0.000 0.800 87 E CB -0.206 29.666 29.700 0.288 0.000 0.746 87 E HN 0.433 nan 8.360 nan 0.000 0.452 88 Y N 1.364 121.745 120.300 0.135 0.000 2.128 88 Y HA -0.200 4.350 4.550 0.000 0.000 0.284 88 Y C 2.224 178.144 175.900 0.034 0.000 1.154 88 Y CA 1.889 60.076 58.100 0.145 0.000 1.149 88 Y CB -0.110 38.339 38.460 -0.019 0.000 0.976 88 Y HN -0.072 nan 8.280 nan 0.000 0.505 89 R N -1.154 119.241 120.500 -0.174 0.000 2.081 89 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 89 R C 2.088 178.230 176.300 -0.264 0.000 1.131 89 R CA 1.715 57.609 56.100 -0.343 0.000 0.960 89 R CB -0.639 29.393 30.300 -0.446 0.000 0.856 89 R HN 0.323 nan 8.270 nan 0.000 0.436 90 F N -0.229 119.633 119.950 -0.147 0.000 2.102 90 F HA -0.201 4.326 4.527 0.000 0.000 0.298 90 F C 2.146 177.762 175.800 -0.307 0.000 1.105 90 F CA 1.001 58.878 58.000 -0.205 0.000 1.239 90 F CB -1.204 37.694 39.000 -0.170 0.000 0.991 90 F HN 0.026 nan 8.300 nan 0.000 0.474 91 Y N 0.361 120.595 120.300 -0.109 0.000 2.151 91 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 91 Y C 2.363 178.129 175.900 -0.225 0.000 1.166 91 Y CA 1.067 59.031 58.100 -0.226 0.000 1.163 91 Y CB -0.205 38.181 38.460 -0.124 0.000 0.974 91 Y HN -0.134 nan 8.280 nan 0.000 0.511 92 K N 0.288 120.606 120.400 -0.137 0.000 2.097 92 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 92 K C 1.865 178.404 176.600 -0.101 0.000 1.050 92 K CA 1.177 57.349 56.287 -0.192 0.000 0.938 92 K CB -0.564 31.726 32.500 -0.350 0.000 0.718 92 K HN 0.503 nan 8.250 nan 0.000 0.442 93 Q N 0.267 120.019 119.800 -0.080 0.000 2.170 93 Q HA -0.032 4.308 4.340 -0.000 0.000 0.203 93 Q C 2.174 178.152 176.000 -0.035 0.000 0.976 93 Q CA 0.920 56.697 55.803 -0.044 0.000 0.858 93 Q CB -0.064 28.676 28.738 0.003 0.000 0.907 93 Q HN 0.239 nan 8.270 nan 0.000 0.433 94 L N -0.595 120.604 121.223 -0.040 0.000 2.109 94 L HA -0.000 4.340 4.340 -0.000 0.000 0.207 94 L C 1.146 178.090 176.870 0.123 0.000 1.086 94 L CA 0.600 55.454 54.840 0.024 0.000 0.760 94 L CB -0.602 41.433 42.059 -0.039 0.000 0.910 94 L HN 0.317 nan 8.230 nan 0.000 0.437 95 G N -0.750 108.083 108.800 0.055 0.000 2.814 95 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.677 95 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.677 95 G C 0.212 175.137 174.900 0.042 0.000 1.429 95 G CA -0.197 44.934 45.100 0.051 0.000 0.868 95 G HN 0.138 nan 8.290 nan 0.000 0.553 96 S N 0.343 116.046 115.700 0.004 0.000 2.572 96 S HA 0.462 4.932 4.470 -0.000 0.000 0.228 96 S C 2.076 176.656 174.600 -0.032 0.000 0.963 96 S CA 1.103 59.289 58.200 -0.023 0.000 0.939 96 S CB 0.741 63.914 63.200 -0.046 0.000 0.804 96 S HN 1.527 nan 8.310 nan 0.000 0.480 97 A N 2.228 125.035 122.820 -0.022 0.000 1.840 97 A HA 0.368 4.688 4.320 -0.000 0.000 0.214 97 A C 1.569 179.073 177.584 -0.133 0.000 1.198 97 A CA 0.879 52.894 52.037 -0.036 0.000 0.608 97 A CB -1.284 17.728 19.000 0.020 0.000 0.839 97 A HN 0.516 nan 8.150 nan 0.000 0.443 98 G N 0.222 108.837 108.800 -0.308 0.000 2.353 98 G HA2 0.342 4.301 3.960 -0.000 0.000 0.239 98 G HA3 0.342 4.301 3.960 -0.000 0.000 0.239 98 G C -0.087 174.563 174.900 -0.418 0.000 1.295 98 G CA -0.080 44.641 45.100 -0.632 0.000 0.884 98 G HN 0.606 nan 8.290 nan 0.000 0.537 99 E N 0.600 120.617 120.200 -0.305 0.000 2.398 99 E HA 0.376 4.726 4.350 -0.000 0.000 0.263 99 E C 1.340 177.796 176.600 -0.241 0.000 1.046 99 E CA 0.751 57.022 56.400 -0.215 0.000 0.908 99 E CB 0.235 29.836 29.700 -0.166 0.000 0.963 99 E HN 1.006 nan 8.360 nan 0.000 0.431 100 G N 3.152 111.789 108.800 -0.273 0.000 2.132 100 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.234 100 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.234 100 G C -0.186 174.690 174.900 -0.040 0.000 0.989 100 G CA 0.282 45.161 45.100 -0.368 0.000 0.676 100 G HN 0.380 nan 8.290 nan 0.000 0.522 101 L N 1.103 122.356 121.223 0.050 0.000 2.322 101 L HA 0.531 4.871 4.340 -0.000 0.000 0.281 101 L C -1.862 175.120 176.870 0.186 0.000 1.014 101 L CA -2.509 52.435 54.840 0.175 0.000 0.815 101 L CB 1.825 43.944 42.059 0.100 0.000 1.247 101 L HN -0.116 nan 8.230 nan 0.000 0.421 102 P HA 0.045 nan 4.420 nan 0.000 0.268 102 P C -0.968 176.234 177.300 -0.164 0.000 1.205 102 P CA -0.223 62.868 63.100 -0.015 0.000 0.771 102 P CB 0.594 32.239 31.700 -0.091 0.000 0.858 103 Q N 0.761 120.438 119.800 -0.205 0.000 2.364 103 Q HA 0.251 4.591 4.340 -0.000 0.000 0.267 103 Q C -0.290 175.298 176.000 -0.687 0.000 0.999 103 Q CA -0.087 55.487 55.803 -0.382 0.000 0.886 103 Q CB 0.571 29.104 28.738 -0.341 0.000 1.243 103 Q HN 0.264 nan 8.270 nan 0.000 0.415 104 V N 2.842 122.379 119.914 -0.629 0.000 2.540 104 V HA 0.162 4.282 4.120 -0.000 0.000 0.302 104 V C -0.781 175.094 176.094 -0.365 0.000 1.035 104 V CA -0.436 61.565 62.300 -0.498 0.000 0.873 104 V CB 1.124 32.783 31.823 -0.272 0.000 0.992 104 V HN 0.770 nan 8.190 nan 0.000 0.428 105 Y N 2.852 123.236 120.300 0.140 0.000 2.581 105 Y HA 0.434 4.984 4.550 -0.000 0.000 0.271 105 Y C 0.130 176.193 175.900 0.272 0.000 1.100 105 Y CA -0.494 57.704 58.100 0.163 0.000 1.281 105 Y CB 0.584 39.100 38.460 0.093 0.000 1.237 105 Y HN 0.587 nan 8.280 nan 0.000 0.514 106 Y N -0.588 119.861 120.300 0.247 0.000 2.573 106 Y HA 0.433 4.982 4.550 -0.000 0.000 0.328 106 Y C -2.384 173.478 175.900 -0.063 0.000 1.170 106 Y CA -2.291 55.870 58.100 0.102 0.000 1.078 106 Y CB 1.376 39.857 38.460 0.035 0.000 1.341 106 Y HN -0.143 nan 8.280 nan 0.000 0.459 107 F N 4.379 123.681 119.950 -1.080 0.000 2.557 107 F HA 0.857 5.384 4.527 0.000 0.000 0.316 107 F C -0.474 174.670 175.800 -1.093 0.000 1.141 107 F CA 0.047 57.413 58.000 -1.056 0.000 0.922 107 F CB 1.958 40.000 39.000 -1.597 0.000 1.194 107 F HN 0.746 nan 8.300 nan 0.000 0.443 108 G N 5.155 113.261 108.800 -1.156 0.000 2.451 108 G HA2 0.457 4.417 3.960 -0.000 0.000 0.292 108 G HA3 0.457 4.417 3.960 -0.000 0.000 0.292 108 G C -3.465 171.188 174.900 -0.412 0.000 1.427 108 G CA -1.021 43.705 45.100 -0.624 0.000 0.792 108 G HN 0.396 nan 8.290 nan 0.000 0.498 112 K N -0.124 120.166 120.400 -0.183 0.000 2.458 112 K HA 0.354 4.674 4.320 -0.000 0.000 0.194 112 K C -0.583 175.726 176.600 -0.485 0.000 1.024 112 K CA 0.151 56.224 56.287 -0.357 0.000 1.108 112 K CB -0.058 32.171 32.500 -0.452 0.000 0.846 112 K HN 0.350 nan 8.250 nan 0.000 0.518 113 Y N 0.410 120.692 120.300 -0.029 0.000 2.562 113 Y HA 0.353 4.902 4.550 -0.000 0.000 0.343 113 Y C 0.045 175.894 175.900 -0.085 0.000 1.025 113 Y CA -1.541 56.536 58.100 -0.038 0.000 1.082 113 Y CB 1.028 39.467 38.460 -0.036 0.000 1.264 113 Y HN -0.081 nan 8.280 nan 0.000 0.478 114 N N 0.892 119.633 118.700 0.069 0.000 2.498 114 N HA 0.649 5.389 4.740 -0.000 0.000 0.287 114 N C -1.097 174.295 175.510 -0.195 0.000 1.097 114 N CA -0.277 52.675 53.050 -0.163 0.000 0.973 114 N CB 1.734 40.112 38.487 -0.182 0.000 1.153 114 N HN 0.747 nan 8.380 nan 0.000 0.472 115 A N 1.907 124.486 122.820 -0.402 0.000 2.343 115 A HA 0.619 4.939 4.320 -0.000 0.000 0.316 115 A C -0.616 176.778 177.584 -0.316 0.000 1.104 115 A CA -0.638 51.260 52.037 -0.232 0.000 0.768 115 A CB 1.091 20.029 19.000 -0.103 0.000 1.213 115 A HN 0.691 nan 8.150 nan 0.000 0.456 116 M N 3.525 123.082 119.600 -0.071 0.000 2.253 116 M HA 0.586 5.066 4.480 -0.000 0.000 0.314 116 M C -1.841 174.529 176.300 0.116 0.000 1.019 116 M CA -0.539 54.806 55.300 0.075 0.000 0.932 116 M CB 1.498 34.256 32.600 0.263 0.000 1.606 116 M HN 0.397 nan 8.290 nan 0.000 0.430 117 V N 6.773 126.793 119.914 0.177 0.000 2.417 117 V HA 0.653 4.773 4.120 -0.000 0.000 0.291 117 V C -0.274 175.948 176.094 0.214 0.000 1.024 117 V CA -0.594 61.818 62.300 0.187 0.000 0.861 117 V CB 1.359 33.302 31.823 0.200 0.000 0.985 117 V HN 0.908 nan 8.190 nan 0.000 0.436 118 L N 0.906 122.225 121.223 0.160 0.000 2.630 118 L HA 0.720 5.060 4.340 -0.000 0.000 0.258 118 L C -0.249 176.686 176.870 0.110 0.000 1.072 118 L CA -1.059 53.777 54.840 -0.007 0.000 0.885 118 L CB 1.945 43.883 42.059 -0.201 0.000 1.502 118 L HN 0.530 nan 8.230 nan 0.000 0.406 119 E N 0.981 121.174 120.200 -0.012 0.000 2.465 119 E HA 0.109 4.459 4.350 -0.000 0.000 0.260 119 E C -1.020 175.597 176.600 0.028 0.000 0.980 119 E CA -0.409 56.047 56.400 0.093 0.000 0.927 119 E CB 0.969 30.660 29.700 -0.014 0.000 0.934 119 E HN 0.482 nan 8.360 nan 0.000 0.459 120 L N 6.087 127.342 121.223 0.053 0.000 2.319 120 L HA 0.303 4.643 4.340 -0.000 0.000 0.280 120 L C -1.022 175.819 176.870 -0.047 0.000 1.099 120 L CA 0.251 55.096 54.840 0.009 0.000 0.828 120 L CB 0.501 42.583 42.059 0.038 0.000 1.150 120 L HN 0.542 nan 8.230 nan 0.000 0.442 121 L N 3.691 124.864 121.223 -0.083 0.000 2.260 121 L HA 0.758 5.098 4.340 -0.000 0.000 0.265 121 L C 0.925 177.741 176.870 -0.090 0.000 1.015 121 L CA -0.759 53.997 54.840 -0.141 0.000 0.826 121 L CB 1.239 43.164 42.059 -0.223 0.000 1.373 121 L HN 0.696 nan 8.230 nan 0.000 0.450 122 G N -0.468 108.277 108.800 -0.091 0.000 2.509 122 G HA2 0.456 4.416 3.960 -0.000 0.000 0.269 122 G HA3 0.456 4.416 3.960 -0.000 0.000 0.269 122 G C -2.559 172.295 174.900 -0.076 0.000 1.416 122 G CA -0.792 44.266 45.100 -0.071 0.000 1.052 122 G HN 0.376 nan 8.290 nan 0.000 0.542 123 P HA 0.187 nan 4.420 nan 0.000 0.274 123 P C 0.150 177.384 177.300 -0.109 0.000 1.246 123 P CA -0.197 62.845 63.100 -0.096 0.000 0.795 123 P CB 1.230 32.858 31.700 -0.120 0.000 1.006 124 S N 0.500 116.164 115.700 -0.060 0.000 2.645 124 S HA 0.185 4.655 4.470 -0.000 0.000 0.266 124 S C 1.588 176.159 174.600 -0.048 0.000 1.258 124 S CA -0.664 57.525 58.200 -0.019 0.000 0.990 124 S CB -0.112 63.110 63.200 0.037 0.000 0.967 124 S HN 0.362 nan 8.310 nan 0.000 0.556 125 L N 0.108 121.357 121.223 0.043 0.000 2.131 125 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 125 L C 2.847 179.863 176.870 0.243 0.000 1.092 125 L CA 1.725 56.617 54.840 0.086 0.000 0.759 125 L CB -0.649 41.577 42.059 0.277 0.000 0.903 125 L HN 0.822 nan 8.230 nan 0.000 0.435 126 E N 0.499 120.854 120.200 0.258 0.000 2.072 126 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 126 E C 1.694 178.446 176.600 0.253 0.000 0.985 126 E CA 1.341 57.937 56.400 0.327 0.000 0.801 126 E CB 0.017 29.875 29.700 0.264 0.000 0.750 126 E HN 0.353 nan 8.360 nan 0.000 0.452 127 D N 0.129 120.606 120.400 0.129 0.000 2.117 127 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 127 D C 2.050 178.384 176.300 0.058 0.000 0.987 127 D CA 0.987 55.028 54.000 0.068 0.000 0.829 127 D CB -0.236 40.567 40.800 0.004 0.000 0.961 127 D HN 0.277 nan 8.370 nan 0.000 0.460 128 L N -0.222 121.004 121.223 0.005 0.000 2.141 128 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 128 L C 2.339 179.406 176.870 0.327 0.000 1.094 128 L CA 0.458 55.299 54.840 0.001 0.000 0.763 128 L CB -0.316 41.432 42.059 -0.519 0.000 0.908 128 L HN -0.069 nan 8.230 nan 0.000 0.437 129 F N 1.279 121.301 119.950 0.120 0.000 2.113 129 F HA -0.216 4.311 4.527 -0.000 0.000 0.297 129 F C 2.266 178.011 175.800 -0.092 0.000 1.103 129 F CA 1.541 59.424 58.000 -0.196 0.000 1.248 129 F CB -0.325 38.549 39.000 -0.209 0.000 0.999 129 F HN 0.104 nan 8.300 nan 0.000 0.475 130 D N 0.307 120.734 120.400 0.044 0.000 2.104 130 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 130 D C 2.320 178.596 176.300 -0.040 0.000 0.994 130 D CA 1.437 55.407 54.000 -0.050 0.000 0.830 130 D CB -0.728 40.091 40.800 0.031 0.000 0.959 130 D HN 0.318 nan 8.370 nan 0.000 0.452 131 L N 0.504 121.747 121.223 0.033 0.000 2.127 131 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 131 L C 1.631 178.542 176.870 0.068 0.000 1.089 131 L CA 1.471 56.345 54.840 0.057 0.000 0.757 131 L CB -0.149 41.965 42.059 0.091 0.000 0.899 131 L HN 0.024 nan 8.230 nan 0.000 0.434 132 C N 1.001 120.356 119.300 0.093 0.000 2.480 132 C HA 0.208 4.668 4.460 -0.000 0.000 0.317 132 C C 0.427 175.365 174.990 -0.087 0.000 1.300 132 C CA -0.404 58.670 59.018 0.092 0.000 1.706 132 C CB -1.976 25.960 27.740 0.326 0.000 1.840 132 C HN 0.648 nan 8.230 nan 0.000 0.596 133 D N 0.981 121.288 120.400 -0.155 0.000 2.945 133 D HA -0.197 4.443 4.640 -0.000 0.000 0.225 133 D C 0.501 176.560 176.300 -0.401 0.000 1.158 133 D CA 0.788 54.662 54.000 -0.209 0.000 0.805 133 D CB -1.147 39.583 40.800 -0.117 0.000 1.098 133 D HN 0.690 nan 8.370 nan 0.000 0.426 134 R N -1.762 118.271 120.500 -0.779 0.000 3.531 134 R HA -0.202 4.138 4.340 -0.000 0.000 0.280 134 R C 0.036 175.654 176.300 -1.137 0.000 1.130 134 R CA 1.501 56.671 56.100 -1.550 0.000 0.757 134 R CB -2.649 27.098 30.300 -0.922 0.000 1.218 134 R HN 0.557 nan 8.270 nan 0.000 0.454 135 T N -3.462 110.677 114.554 -0.692 0.000 2.923 135 T HA 0.722 5.072 4.350 -0.000 0.000 0.311 135 T C -0.707 174.009 174.700 0.026 0.000 1.183 135 T CA -0.915 61.096 62.100 -0.148 0.000 1.020 135 T CB 1.782 70.638 68.868 -0.019 0.000 1.165 135 T HN 0.039 nan 8.240 nan 0.000 0.482 136 F N 1.742 121.859 119.950 0.279 0.000 2.492 136 F HA 0.656 5.183 4.527 -0.000 0.000 0.327 136 F C 1.325 177.168 175.800 0.072 0.000 1.079 136 F CA -1.068 57.013 58.000 0.135 0.000 0.967 136 F CB 1.931 40.967 39.000 0.060 0.000 1.169 136 F HN 0.949 nan 8.300 nan 0.000 0.472 137 T N -0.137 114.542 114.554 0.209 0.000 2.802 137 T HA 0.158 4.508 4.350 -0.000 0.000 0.305 137 T C 1.187 175.912 174.700 0.041 0.000 1.053 137 T CA -0.597 61.546 62.100 0.072 0.000 1.058 137 T CB 0.669 69.496 68.868 -0.067 0.000 0.988 137 T HN 0.550 nan 8.240 nan 0.000 0.539 138 L N 0.973 122.226 121.223 0.051 0.000 2.013 138 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 138 L C 2.674 179.510 176.870 -0.056 0.000 1.073 138 L CA 2.074 56.953 54.840 0.064 0.000 0.753 138 L CB -1.030 41.142 42.059 0.188 0.000 0.890 138 L HN 0.942 nan 8.230 nan 0.000 0.432 139 K N -1.577 118.625 120.400 -0.330 0.000 2.032 139 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 139 K C 1.916 178.315 176.600 -0.336 0.000 1.048 139 K CA 2.035 57.966 56.287 -0.593 0.000 0.927 139 K CB -0.263 31.516 32.500 -1.202 0.000 0.712 139 K HN 0.408 nan 8.250 nan 0.000 0.441 140 T N 0.699 115.056 114.554 -0.328 0.000 2.708 140 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 140 T C 1.852 176.404 174.700 -0.246 0.000 1.037 140 T CA 1.486 63.388 62.100 -0.331 0.000 1.146 140 T CB -0.123 68.472 68.868 -0.455 0.000 0.865 140 T HN 0.026 nan 8.240 nan 0.000 0.435 141 V N 1.588 121.409 119.914 -0.155 0.000 2.343 141 V HA -0.123 3.997 4.120 -0.000 0.000 0.247 141 V C 2.470 178.368 176.094 -0.327 0.000 1.051 141 V CA 1.466 63.688 62.300 -0.130 0.000 1.036 141 V CB -0.694 31.130 31.823 0.001 0.000 0.654 141 V HN 0.440 nan 8.190 nan 0.000 0.451 142 L N -1.266 119.793 121.223 -0.273 0.000 2.056 142 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 142 L C 2.554 179.248 176.870 -0.293 0.000 1.078 142 L CA 1.634 56.286 54.840 -0.313 0.000 0.749 142 L CB -0.470 41.617 42.059 0.047 0.000 0.901 142 L HN 0.307 nan 8.230 nan 0.000 0.433 143 M N -0.505 118.902 119.600 -0.321 0.000 2.117 143 M HA -0.219 4.261 4.480 -0.000 0.000 0.262 143 M C 2.326 178.622 176.300 -0.006 0.000 1.065 143 M CA 1.847 56.905 55.300 -0.404 0.000 1.114 143 M CB -0.390 31.776 32.600 -0.724 0.000 1.361 143 M HN 0.200 nan 8.290 nan 0.000 0.408 144 I N 0.215 120.771 120.570 -0.024 0.000 2.127 144 I HA -0.288 3.882 4.170 -0.000 0.000 0.241 144 I C 2.746 178.811 176.117 -0.087 0.000 1.075 144 I CA 1.430 62.735 61.300 0.008 0.000 1.334 144 I CB -0.631 37.370 38.000 0.002 0.000 1.040 144 I HN 0.260 nan 8.210 nan 0.000 0.405 145 A N 0.944 123.527 122.820 -0.395 0.000 1.877 145 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 145 A C 2.300 179.821 177.584 -0.106 0.000 1.186 145 A CA 1.609 53.259 52.037 -0.646 0.000 0.620 145 A CB -0.880 17.189 19.000 -1.550 0.000 0.822 145 A HN 0.386 nan 8.150 nan 0.000 0.443 146 I N -0.888 119.661 120.570 -0.035 0.000 2.226 146 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 146 I C 2.846 179.023 176.117 0.099 0.000 1.100 146 I CA 1.629 62.991 61.300 0.104 0.000 1.374 146 I CB -0.324 37.747 38.000 0.118 0.000 1.057 146 I HN 0.438 nan 8.210 nan 0.000 0.413 147 Q N 0.284 120.152 119.800 0.113 0.000 2.079 147 Q HA -0.133 4.206 4.340 -0.000 0.000 0.200 147 Q C 2.360 178.397 176.000 0.062 0.000 0.974 147 Q CA 1.319 57.183 55.803 0.103 0.000 0.840 147 Q CB 0.012 28.851 28.738 0.168 0.000 0.898 147 Q HN 0.506 nan 8.270 nan 0.000 0.430 148 L N 0.218 121.472 121.223 0.050 0.000 2.217 148 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 148 L C 2.133 179.057 176.870 0.090 0.000 1.107 148 L CA 0.524 55.370 54.840 0.011 0.000 0.783 148 L CB -0.253 41.747 42.059 -0.099 0.000 0.919 148 L HN 0.293 nan 8.230 nan 0.000 0.442 149 L N -0.928 120.399 121.223 0.174 0.000 2.046 149 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 149 L C 2.689 179.625 176.870 0.109 0.000 1.077 149 L CA 1.097 56.072 54.840 0.226 0.000 0.747 149 L CB -0.391 41.853 42.059 0.308 0.000 0.896 149 L HN 0.182 nan 8.230 nan 0.000 0.432 150 S N -0.669 115.070 115.700 0.065 0.000 2.368 150 S HA -0.191 4.279 4.470 -0.000 0.000 0.224 150 S C 2.024 176.623 174.600 -0.002 0.000 1.029 150 S CA 1.082 59.288 58.200 0.010 0.000 0.988 150 S CB -0.209 62.996 63.200 0.009 0.000 0.838 150 S HN 0.250 nan 8.310 nan 0.000 0.462 151 R N 1.182 121.690 120.500 0.013 0.000 2.073 151 R HA 0.051 4.391 4.340 -0.000 0.000 0.234 151 R C 2.222 178.531 176.300 0.014 0.000 1.134 151 R CA 1.488 57.606 56.100 0.030 0.000 0.952 151 R CB -0.559 29.764 30.300 0.039 0.000 0.850 151 R HN 0.320 nan 8.270 nan 0.000 0.433 152 M N 0.549 120.115 119.600 -0.056 0.000 2.200 152 M HA -0.050 4.430 4.480 -0.000 0.000 0.265 152 M C 1.883 177.912 176.300 -0.452 0.000 1.066 152 M CA 1.730 56.902 55.300 -0.212 0.000 1.127 152 M CB -0.298 32.224 32.600 -0.130 0.000 1.379 152 M HN 0.291 nan 8.290 nan 0.000 0.420 153 E N -1.360 118.583 120.200 -0.428 0.000 2.085 153 E HA -0.291 4.058 4.350 -0.000 0.000 0.194 153 E C 1.998 178.403 176.600 -0.324 0.000 0.994 153 E CA 1.691 57.639 56.400 -0.754 0.000 0.801 153 E CB -0.416 28.793 29.700 -0.818 0.000 0.743 153 E HN 0.653 nan 8.360 nan 0.000 0.453 154 Y N 0.542 120.708 120.300 -0.224 0.000 2.145 154 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 154 Y C 2.090 177.964 175.900 -0.043 0.000 1.145 154 Y CA 1.643 59.681 58.100 -0.103 0.000 1.148 154 Y CB -0.309 38.112 38.460 -0.065 0.000 0.981 154 Y HN -0.081 nan 8.280 nan 0.000 0.507 155 V N 0.398 120.330 119.914 0.029 0.000 2.287 155 V HA -0.393 3.727 4.120 -0.000 0.000 0.248 155 V C 2.149 178.307 176.094 0.107 0.000 1.053 155 V CA 2.560 64.898 62.300 0.063 0.000 1.027 155 V CB -0.964 30.959 31.823 0.166 0.000 0.646 155 V HN 0.562 nan 8.190 nan 0.000 0.447 156 H N 0.276 119.372 119.070 0.043 0.000 2.387 156 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 156 H C 2.511 177.909 175.328 0.117 0.000 1.090 156 H CA 1.311 57.450 56.048 0.151 0.000 1.332 156 H CB -0.042 29.793 29.762 0.122 0.000 1.386 156 H HN 0.595 nan 8.280 nan 0.000 0.516 157 S N 0.792 116.510 115.700 0.030 0.000 2.442 157 S HA -0.090 4.380 4.470 -0.000 0.000 0.236 157 S C 1.588 176.094 174.600 -0.156 0.000 1.007 157 S CA 0.838 58.989 58.200 -0.082 0.000 0.965 157 S CB 0.062 63.138 63.200 -0.207 0.000 0.773 157 S HN 0.192 nan 8.310 nan 0.000 0.504 158 K N 1.444 121.716 120.400 -0.213 0.000 2.469 158 K HA 0.239 4.559 4.320 -0.000 0.000 0.201 158 K C -0.074 176.460 176.600 -0.109 0.000 1.028 158 K CA -0.033 56.141 56.287 -0.189 0.000 1.170 158 K CB -0.460 31.890 32.500 -0.250 0.000 0.874 158 K HN 0.384 nan 8.250 nan 0.000 0.507 159 N N 0.230 118.875 118.700 -0.093 0.000 2.829 159 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 159 N C -0.808 174.583 175.510 -0.198 0.000 1.090 159 N CA 0.669 53.509 53.050 -0.350 0.000 0.781 159 N CB -1.577 36.692 38.487 -0.363 0.000 1.124 159 N HN 0.238 nan 8.380 nan 0.000 0.559 160 L N 0.869 122.188 121.223 0.159 0.000 2.346 160 L HA 0.651 4.991 4.340 -0.000 0.000 0.274 160 L C 0.815 177.920 176.870 0.393 0.000 1.007 160 L CA -1.124 53.831 54.840 0.192 0.000 0.818 160 L CB 1.700 43.784 42.059 0.042 0.000 1.284 160 L HN 0.073 nan 8.230 nan 0.000 0.424 161 I N -1.686 119.029 120.570 0.241 0.000 2.525 161 I HA 0.300 4.470 4.170 -0.000 0.000 0.301 161 I C -0.012 176.191 176.117 0.143 0.000 0.992 161 I CA -0.617 60.779 61.300 0.160 0.000 1.162 161 I CB 1.645 39.612 38.000 -0.055 0.000 1.332 161 I HN 0.568 nan 8.210 nan 0.000 0.458 162 Y N 4.313 124.649 120.300 0.059 0.000 2.266 162 Y HA 0.205 4.755 4.550 -0.000 0.000 0.294 162 Y C 1.417 177.254 175.900 -0.105 0.000 1.127 162 Y CA 0.946 59.014 58.100 -0.053 0.000 1.140 162 Y CB 0.222 38.659 38.460 -0.039 0.000 1.071 162 Y HN 0.737 nan 8.280 nan 0.000 0.525 163 R N -0.110 120.293 120.500 -0.162 0.000 3.989 163 R HA -0.228 4.112 4.340 -0.000 0.000 0.377 163 R C -0.675 175.432 176.300 -0.321 0.000 1.158 163 R CA 1.063 57.045 56.100 -0.197 0.000 1.035 163 R CB -2.238 27.966 30.300 -0.161 0.000 1.557 163 R HN 0.383 nan 8.270 nan 0.000 0.551 164 D N 0.161 120.202 120.400 -0.598 0.000 2.940 164 D HA 0.161 4.801 4.640 -0.000 0.000 0.366 164 D C -0.587 175.633 176.300 -0.133 0.000 1.446 164 D CA -0.194 53.543 54.000 -0.439 0.000 0.780 164 D CB 0.821 41.266 40.800 -0.591 0.000 1.206 164 D HN -0.008 nan 8.370 nan 0.000 0.454 165 V N 2.551 122.539 119.914 0.124 0.000 2.493 165 V HA 0.188 4.308 4.120 -0.000 0.000 0.292 165 V C 0.379 176.493 176.094 0.033 0.000 1.016 165 V CA 0.716 63.164 62.300 0.248 0.000 1.097 165 V CB 0.162 32.127 31.823 0.238 0.000 0.947 165 V HN 0.337 nan 8.190 nan 0.000 0.479 166 K N 4.510 124.880 120.400 -0.050 0.000 2.610 166 K HA 0.451 4.771 4.320 -0.000 0.000 0.278 166 K C -2.881 173.655 176.600 -0.107 0.000 0.964 166 K CA -1.535 54.557 56.287 -0.325 0.000 0.859 166 K CB 1.525 33.973 32.500 -0.086 0.000 1.434 166 K HN 0.102 nan 8.250 nan 0.000 0.410 167 P HA -0.163 nan 4.420 nan 0.000 0.218 167 P C 0.356 177.766 177.300 0.182 0.000 1.148 167 P CA 1.294 64.516 63.100 0.203 0.000 0.822 167 P CB 0.144 32.000 31.700 0.259 0.000 0.784 168 E N -0.679 119.564 120.200 0.072 0.000 2.265 168 E HA -0.110 4.240 4.350 -0.000 0.000 0.196 168 E C 1.132 177.713 176.600 -0.032 0.000 0.996 168 E CA 0.763 57.189 56.400 0.043 0.000 0.832 168 E CB -0.741 28.982 29.700 0.039 0.000 0.756 168 E HN 0.254 nan 8.360 nan 0.000 0.491 169 N N -0.392 118.204 118.700 -0.173 0.000 2.268 169 N HA 0.078 4.818 4.740 -0.000 0.000 0.204 169 N C -0.997 174.134 175.510 -0.631 0.000 1.124 169 N CA 0.166 52.993 53.050 -0.371 0.000 0.838 169 N CB 0.369 38.610 38.487 -0.410 0.000 0.994 169 N HN 0.020 nan 8.380 nan 0.000 0.489 170 F N 0.604 120.580 119.950 0.043 0.000 2.460 170 F HA 0.444 4.971 4.527 0.000 0.000 0.341 170 F C -0.345 175.472 175.800 0.028 0.000 1.130 170 F CA -0.883 57.143 58.000 0.043 0.000 0.962 170 F CB 1.187 40.218 39.000 0.053 0.000 1.171 170 F HN -0.292 nan 8.300 nan 0.000 0.436 171 L N 4.539 125.871 121.223 0.181 0.000 2.346 171 L HA 0.575 4.915 4.340 -0.000 0.000 0.276 171 L C 0.108 177.052 176.870 0.124 0.000 1.006 171 L CA -0.970 53.916 54.840 0.077 0.000 0.817 171 L CB 1.722 43.794 42.059 0.022 0.000 1.272 171 L HN 0.503 nan 8.230 nan 0.000 0.421 172 I N -0.724 119.851 120.570 0.009 0.000 2.882 172 I HA 0.581 4.751 4.170 -0.000 0.000 0.286 172 I C 0.954 177.104 176.117 0.055 0.000 1.139 172 I CA -0.345 60.993 61.300 0.064 0.000 1.379 172 I CB 0.559 38.530 38.000 -0.049 0.000 1.410 172 I HN 0.626 nan 8.210 nan 0.000 0.594 173 G N 3.635 112.518 108.800 0.138 0.000 2.664 173 G HA2 0.166 4.126 3.960 -0.000 0.000 0.242 173 G HA3 0.166 4.126 3.960 -0.000 0.000 0.242 173 G C 0.089 174.992 174.900 0.006 0.000 1.225 173 G CA -0.729 44.382 45.100 0.018 0.000 0.849 173 G HN 0.750 nan 8.290 nan 0.000 0.581 174 R N 0.116 120.607 120.500 -0.015 0.000 2.784 174 R HA 0.027 4.367 4.340 -0.000 0.000 0.266 174 R C 1.571 177.895 176.300 0.041 0.000 1.044 174 R CA -0.477 55.626 56.100 0.005 0.000 1.151 174 R CB 0.462 30.765 30.300 0.005 0.000 1.037 174 R HN 0.576 nan 8.270 nan 0.000 0.478 175 Q N 1.105 120.932 119.800 0.045 0.000 2.020 175 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 175 Q C 2.118 178.159 176.000 0.068 0.000 0.982 175 Q CA 2.218 58.062 55.803 0.067 0.000 0.838 175 Q CB -0.578 28.196 28.738 0.061 0.000 0.899 175 Q HN 0.936 nan 8.270 nan 0.000 0.423 176 G N 1.332 110.165 108.800 0.056 0.000 2.422 176 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 176 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 176 G C 1.031 175.967 174.900 0.060 0.000 1.146 176 G CA 0.665 45.798 45.100 0.056 0.000 0.769 176 G HN 0.338 nan 8.290 nan 0.000 0.547 177 N N 0.170 118.905 118.700 0.059 0.000 2.617 177 N HA 0.102 4.842 4.740 -0.000 0.000 0.198 177 N C 0.989 176.540 175.510 0.068 0.000 1.317 177 N CA 0.644 53.730 53.050 0.059 0.000 0.892 177 N CB -0.045 38.473 38.487 0.052 0.000 1.041 177 N HN 0.194 nan 8.380 nan 0.000 0.450 178 K N -1.191 119.258 120.400 0.082 0.000 3.363 178 K HA -0.240 4.080 4.320 -0.000 0.000 0.313 178 K C 0.488 177.168 176.600 0.134 0.000 1.259 178 K CA 1.492 57.843 56.287 0.106 0.000 0.942 178 K CB -2.253 30.298 32.500 0.086 0.000 1.229 178 K HN 0.580 nan 8.250 nan 0.000 0.440 179 K N -0.129 120.318 120.400 0.077 0.000 2.618 179 K HA 0.155 4.475 4.320 -0.000 0.000 0.207 179 K C 0.734 177.326 176.600 -0.014 0.000 1.058 179 K CA 0.120 56.385 56.287 -0.037 0.000 1.086 179 K CB 0.658 33.176 32.500 0.031 0.000 0.827 179 K HN 0.366 nan 8.250 nan 0.000 0.481 180 E N 0.406 120.666 120.200 0.100 0.000 2.268 180 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 180 E C 1.587 178.319 176.600 0.221 0.000 0.995 180 E CA 1.093 57.587 56.400 0.157 0.000 0.836 180 E CB -0.253 29.569 29.700 0.203 0.000 0.763 180 E HN 0.430 nan 8.360 nan 0.000 0.491 181 H N -0.355 118.785 119.070 0.118 0.000 2.548 181 H HA 0.127 4.683 4.556 -0.000 0.000 0.268 181 H C 0.152 175.561 175.328 0.135 0.000 0.975 181 H CA 0.179 56.316 56.048 0.147 0.000 1.195 181 H CB -0.342 29.189 29.762 -0.386 0.000 1.397 181 H HN -0.056 nan 8.280 nan 0.000 0.572 182 V N 2.866 122.555 119.914 -0.375 0.000 2.461 182 V HA 0.143 4.263 4.120 -0.000 0.000 0.275 182 V C 0.587 176.620 176.094 -0.101 0.000 1.047 182 V CA -0.463 61.649 62.300 -0.312 0.000 0.955 182 V CB 1.494 33.013 31.823 -0.507 0.000 0.988 182 V HN 0.189 nan 8.190 nan 0.000 0.471 183 I N 5.367 125.906 120.570 -0.053 0.000 2.304 183 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 183 I C -0.158 175.961 176.117 0.003 0.000 1.018 183 I CA -0.352 60.979 61.300 0.053 0.000 1.260 183 I CB 0.421 38.469 38.000 0.080 0.000 1.390 183 I HN 0.642 nan 8.210 nan 0.000 0.475 184 H N 5.595 124.729 119.070 0.106 0.000 2.472 184 H HA 0.474 5.030 4.556 -0.000 0.000 0.335 184 H C -0.322 175.127 175.328 0.200 0.000 1.136 184 H CA -0.553 55.569 56.048 0.124 0.000 1.264 184 H CB 1.795 31.607 29.762 0.083 0.000 1.486 184 H HN 0.508 nan 8.280 nan 0.000 0.517 185 I N 4.454 125.204 120.570 0.300 0.000 2.353 185 I HA 0.328 4.498 4.170 -0.000 0.000 0.293 185 I C -0.521 175.722 176.117 0.210 0.000 0.992 185 I CA -0.457 60.924 61.300 0.135 0.000 1.268 185 I CB 0.139 38.161 38.000 0.037 0.000 1.387 185 I HN 0.628 nan 8.210 nan 0.000 0.478 186 I N 3.669 124.257 120.570 0.031 0.000 3.206 186 I HA 0.599 4.769 4.170 -0.000 0.000 0.313 186 I C -0.902 175.226 176.117 0.018 0.000 1.103 186 I CA -0.765 60.667 61.300 0.221 0.000 0.985 186 I CB 1.752 39.870 38.000 0.197 0.000 1.240 186 I HN 0.580 nan 8.210 nan 0.000 0.464 187 D N 1.347 121.853 120.400 0.175 0.000 3.729 187 D HA -0.211 4.428 4.640 -0.000 0.000 0.242 187 D C -0.682 175.515 176.300 -0.171 0.000 1.091 187 D CA 0.729 54.762 54.000 0.055 0.000 1.096 187 D CB -0.734 40.071 40.800 0.008 0.000 0.901 187 D HN 0.593 nan 8.370 nan 0.000 0.416 188 F N 0.221 120.132 119.950 -0.064 0.000 2.645 188 F HA 0.318 4.845 4.527 -0.000 0.000 0.300 188 F C 2.274 178.070 175.800 -0.007 0.000 1.115 188 F CA 0.225 58.166 58.000 -0.098 0.000 1.355 188 F CB 0.586 39.442 39.000 -0.241 0.000 1.026 188 F HN 0.375 nan 8.300 nan 0.000 0.536 189 G N 0.101 108.946 108.800 0.075 0.000 2.432 189 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.219 189 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.219 189 G C 1.439 176.351 174.900 0.020 0.000 1.135 189 G CA 0.564 45.699 45.100 0.059 0.000 0.767 189 G HN 0.391 nan 8.290 nan 0.000 0.550 190 L N 0.571 121.731 121.223 -0.104 0.000 2.628 190 L HA 0.394 4.734 4.340 -0.000 0.000 0.229 190 L C 1.630 178.396 176.870 -0.174 0.000 1.137 190 L CA -0.517 54.245 54.840 -0.130 0.000 0.909 190 L CB 0.045 41.988 42.059 -0.193 0.000 1.137 190 L HN 0.222 nan 8.230 nan 0.000 0.470 191 A N 0.909 123.590 122.820 -0.232 0.000 2.327 191 A HA 0.409 4.729 4.320 -0.000 0.000 0.255 191 A C 0.032 177.375 177.584 -0.401 0.000 1.099 191 A CA 0.082 51.871 52.037 -0.413 0.000 0.801 191 A CB 0.643 19.274 19.000 -0.615 0.000 1.062 191 A HN 0.213 nan 8.150 nan 0.000 0.496 192 K N -0.101 120.094 120.400 -0.342 0.000 2.546 192 K HA 0.317 4.637 4.320 -0.000 0.000 0.264 192 K C -1.158 175.415 176.600 -0.045 0.000 0.937 192 K CA -0.393 55.840 56.287 -0.091 0.000 0.833 192 K CB 1.683 34.181 32.500 -0.003 0.000 1.378 192 K HN 0.757 nan 8.250 nan 0.000 0.432 193 E N 3.063 123.302 120.200 0.064 0.000 2.180 193 E HA 0.037 4.386 4.350 -0.000 0.000 0.283 193 E C -0.170 176.412 176.600 -0.030 0.000 1.061 193 E CA -0.149 56.258 56.400 0.012 0.000 0.861 193 E CB 0.371 30.095 29.700 0.040 0.000 1.056 193 E HN 0.557 nan 8.360 nan 0.000 0.407 194 Y N 4.146 124.362 120.300 -0.139 0.000 2.478 194 Y HA 0.329 4.879 4.550 -0.000 0.000 0.261 194 Y C -0.029 175.677 175.900 -0.323 0.000 1.127 194 Y CA -0.451 57.484 58.100 -0.276 0.000 1.288 194 Y CB 0.529 38.745 38.460 -0.407 0.000 1.084 194 Y HN 0.189 nan 8.280 nan 0.000 0.530 195 I N 2.555 122.724 120.570 -0.668 0.000 2.362 195 I HA 0.158 4.327 4.170 -0.000 0.000 0.289 195 I C -0.733 175.261 176.117 -0.204 0.000 0.994 195 I CA -1.218 59.843 61.300 -0.400 0.000 1.158 195 I CB 1.059 38.785 38.000 -0.458 0.000 1.315 195 I HN 0.142 nan 8.210 nan 0.000 0.451 196 D N 8.880 129.226 120.400 -0.090 0.000 2.434 196 D HA 0.107 4.747 4.640 -0.000 0.000 0.252 196 D C -1.536 174.731 176.300 -0.055 0.000 1.185 196 D CA -0.846 53.125 54.000 -0.047 0.000 0.886 196 D CB 1.336 42.134 40.800 -0.003 0.000 1.148 196 D HN 0.249 nan 8.370 nan 0.000 0.483 197 P HA -0.162 nan 4.420 nan 0.000 0.216 197 P C 1.125 178.404 177.300 -0.035 0.000 1.153 197 P CA 1.900 64.970 63.100 -0.050 0.000 0.858 197 P CB 0.039 31.712 31.700 -0.044 0.000 0.789 198 E N -0.341 119.844 120.200 -0.025 0.000 2.006 198 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 198 E C 1.970 178.563 176.600 -0.012 0.000 0.993 198 E CA 2.206 58.596 56.400 -0.017 0.000 0.808 198 E CB -2.186 27.507 29.700 -0.011 0.000 0.764 198 E HN 0.441 nan 8.360 nan 0.000 0.449 199 T N -2.629 111.921 114.554 -0.006 0.000 3.088 199 T HA 0.028 4.378 4.350 -0.000 0.000 0.259 199 T C 0.990 175.689 174.700 -0.001 0.000 1.122 199 T CA 0.961 63.061 62.100 0.001 0.000 1.095 199 T CB -0.014 68.862 68.868 0.014 0.000 0.930 199 T HN 0.337 nan 8.240 nan 0.000 0.508 200 K N 0.302 120.694 120.400 -0.013 0.000 3.193 200 K HA -0.152 4.168 4.320 -0.000 0.000 0.294 200 K C -0.311 176.291 176.600 0.003 0.000 1.185 200 K CA 0.960 57.234 56.287 -0.021 0.000 0.866 200 K CB -2.008 30.482 32.500 -0.017 0.000 1.227 200 K HN 0.581 nan 8.250 nan 0.000 0.467 201 K N 0.997 121.414 120.400 0.028 0.000 2.118 201 K HA 0.205 4.525 4.320 -0.000 0.000 0.267 201 K C 0.406 177.088 176.600 0.137 0.000 0.991 201 K CA -0.771 55.566 56.287 0.083 0.000 0.916 201 K CB 0.967 33.517 32.500 0.083 0.000 1.041 201 K HN 0.083 nan 8.250 nan 0.000 0.455 202 H N 3.695 122.847 119.070 0.137 0.000 2.928 202 H HA -0.004 4.551 4.556 -0.000 0.000 0.338 202 H C 0.204 175.716 175.328 0.308 0.000 1.047 202 H CA -0.058 56.142 56.048 0.252 0.000 1.435 202 H CB 0.376 30.392 29.762 0.423 0.000 1.428 202 H HN 0.543 nan 8.280 nan 0.000 0.590 203 I N 3.873 124.594 120.570 0.252 0.000 2.932 203 I HA 0.092 4.262 4.170 -0.000 0.000 0.295 203 I C -2.244 174.257 176.117 0.639 0.000 1.227 203 I CA -1.518 59.979 61.300 0.328 0.000 1.429 203 I CB 0.120 38.231 38.000 0.184 0.000 1.339 203 I HN 0.371 nan 8.210 nan 0.000 0.589 204 P HA 0.037 nan 4.420 nan 0.000 0.274 204 P C -1.072 176.398 177.300 0.283 0.000 1.237 204 P CA -0.032 63.344 63.100 0.459 0.000 0.793 204 P CB 0.431 32.282 31.700 0.252 0.000 0.977 205 Y N 2.393 122.628 120.300 -0.108 0.000 2.411 205 Y HA 0.232 4.782 4.550 -0.000 0.000 0.333 205 Y C 0.572 176.269 175.900 -0.337 0.000 1.186 205 Y CA 0.626 58.275 58.100 -0.752 0.000 1.381 205 Y CB 0.563 38.517 38.460 -0.843 0.000 1.273 205 Y HN 0.309 nan 8.280 nan 0.000 0.546 206 R N 3.990 123.828 120.500 -1.103 0.000 2.734 206 R HA 0.392 4.732 4.340 -0.000 0.000 0.271 206 R C -1.098 174.680 176.300 -0.869 0.000 1.021 206 R CA -1.017 54.648 56.100 -0.724 0.000 0.893 206 R CB 2.417 32.521 30.300 -0.327 0.000 1.244 206 R HN 0.719 nan 8.270 nan 0.000 0.464 207 E N -0.245 119.665 120.200 -0.483 0.000 2.449 207 E HA 0.321 4.671 4.350 -0.000 0.000 0.254 207 E C -1.076 175.405 176.600 -0.198 0.000 0.907 207 E CA -1.015 55.140 56.400 -0.408 0.000 0.840 207 E CB 1.348 30.785 29.700 -0.438 0.000 1.459 207 E HN 0.645 nan 8.360 nan 0.000 0.407 208 H N -0.600 118.388 119.070 -0.136 0.000 2.677 208 H HA -0.143 4.413 4.556 -0.000 0.000 0.321 208 H C -0.873 174.392 175.328 -0.106 0.000 1.171 208 H CA 0.496 56.483 56.048 -0.102 0.000 1.139 208 H CB -1.282 28.431 29.762 -0.082 0.000 1.515 208 H HN 0.049 nan 8.280 nan 0.000 0.423 209 K N 0.033 120.392 120.400 -0.067 0.000 2.132 209 K HA 0.694 5.014 4.320 -0.000 0.000 0.241 209 K C 1.578 178.126 176.600 -0.086 0.000 1.000 209 K CA 0.327 56.569 56.287 -0.076 0.000 0.911 209 K CB 0.681 33.119 32.500 -0.103 0.000 1.093 209 K HN 0.277 nan 8.250 nan 0.000 0.460 210 S N 0.722 116.370 115.700 -0.087 0.000 2.378 210 S HA -0.075 4.395 4.470 -0.000 0.000 0.221 210 S C 0.214 174.703 174.600 -0.185 0.000 1.037 210 S CA 1.962 60.098 58.200 -0.106 0.000 1.069 210 S CB -0.651 62.500 63.200 -0.081 0.000 1.006 210 S HN 0.408 nan 8.310 nan 0.000 0.423 214 T N 1.468 116.065 114.554 0.071 0.000 2.779 214 T HA 0.567 4.917 4.350 -0.000 0.000 0.280 214 T C 1.295 176.041 174.700 0.077 0.000 0.987 214 T CA 0.543 62.701 62.100 0.098 0.000 0.966 214 T CB 1.517 70.472 68.868 0.145 0.000 0.933 214 T HN 1.055 nan 8.240 nan 0.000 0.442 215 A N 3.411 126.260 122.820 0.048 0.000 1.972 215 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 215 A C 2.261 179.819 177.584 -0.044 0.000 1.169 215 A CA 1.349 53.398 52.037 0.021 0.000 0.635 215 A CB -0.429 18.489 19.000 -0.137 0.000 0.810 215 A HN 0.796 nan 8.150 nan 0.000 0.446 216 R N -1.780 118.613 120.500 -0.178 0.000 2.096 216 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 216 R C 1.228 177.308 176.300 -0.366 0.000 1.127 216 R CA 1.982 57.884 56.100 -0.330 0.000 0.968 216 R CB -0.224 29.630 30.300 -0.744 0.000 0.861 216 R HN 0.659 nan 8.270 nan 0.000 0.440 217 Y N -0.201 120.150 120.300 0.086 0.000 2.442 217 Y HA 0.182 4.732 4.550 -0.000 0.000 0.250 217 Y C 0.779 176.816 175.900 0.228 0.000 1.113 217 Y CA -0.538 57.651 58.100 0.148 0.000 1.273 217 Y CB -0.059 38.435 38.460 0.056 0.000 1.138 217 Y HN 0.032 nan 8.280 nan 0.000 0.522 218 M N 0.819 120.536 119.600 0.195 0.000 2.250 218 M HA 0.233 4.712 4.480 -0.000 0.000 0.325 218 M C 0.689 177.113 176.300 0.205 0.000 1.084 218 M CA -0.202 55.175 55.300 0.127 0.000 1.161 218 M CB 0.493 33.056 32.600 -0.062 0.000 1.481 218 M HN 0.176 nan 8.290 nan 0.000 0.449 219 S N 2.409 118.207 115.700 0.163 0.000 2.576 219 S HA 0.183 4.653 4.470 -0.000 0.000 0.272 219 S C 0.945 175.653 174.600 0.181 0.000 1.352 219 S CA -0.620 57.686 58.200 0.177 0.000 1.021 219 S CB 0.422 63.669 63.200 0.079 0.000 0.887 219 S HN 0.799 nan 8.310 nan 0.000 0.542 220 I N 1.302 121.965 120.570 0.155 0.000 2.208 220 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 220 I C 2.089 178.261 176.117 0.092 0.000 1.097 220 I CA 1.217 62.578 61.300 0.101 0.000 1.363 220 I CB -0.566 37.450 38.000 0.026 0.000 1.051 220 I HN 0.649 nan 8.210 nan 0.000 0.413 221 N N 0.250 118.987 118.700 0.062 0.000 2.309 221 N HA -0.106 4.634 4.740 -0.000 0.000 0.182 221 N C 1.782 177.304 175.510 0.021 0.000 1.018 221 N CA 1.365 54.441 53.050 0.043 0.000 0.876 221 N CB -0.362 38.158 38.487 0.054 0.000 0.972 221 N HN 0.334 nan 8.380 nan 0.000 0.434 222 T N 0.314 114.874 114.554 0.009 0.000 2.777 222 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 222 T C 1.555 176.191 174.700 -0.106 0.000 1.040 222 T CA 0.886 62.948 62.100 -0.063 0.000 1.141 222 T CB -0.273 68.536 68.868 -0.098 0.000 0.868 222 T HN 0.369 nan 8.240 nan 0.000 0.444 223 H N 0.862 119.895 119.070 -0.062 0.000 2.422 223 H HA 0.049 4.605 4.556 -0.000 0.000 0.298 223 H C 1.866 177.145 175.328 -0.082 0.000 1.098 223 H CA 0.965 56.969 56.048 -0.073 0.000 1.315 223 H CB -0.197 29.521 29.762 -0.073 0.000 1.382 223 H HN 0.320 nan 8.280 nan 0.000 0.523 224 L N -0.461 120.786 121.223 0.040 0.000 2.591 224 L HA 0.113 4.453 4.340 -0.000 0.000 0.228 224 L C 1.445 178.260 176.870 -0.091 0.000 1.133 224 L CA 0.484 55.309 54.840 -0.024 0.000 0.880 224 L CB 0.201 42.248 42.059 -0.020 0.000 1.033 224 L HN 0.327 nan 8.230 nan 0.000 0.450 225 G N 0.500 109.238 108.800 -0.104 0.000 2.136 225 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.242 225 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.242 225 G C 0.189 174.982 174.900 -0.178 0.000 0.989 225 G CA -0.120 44.894 45.100 -0.144 0.000 0.682 225 G HN 0.378 nan 8.290 nan 0.000 0.522 226 K N 0.247 120.558 120.400 -0.148 0.000 2.185 226 K HA 0.434 4.754 4.320 -0.000 0.000 0.271 226 K C 0.476 176.984 176.600 -0.152 0.000 1.013 226 K CA -0.638 55.530 56.287 -0.198 0.000 0.943 226 K CB 0.896 33.363 32.500 -0.055 0.000 0.998 226 K HN 0.224 nan 8.250 nan 0.000 0.468 227 E N 2.409 122.461 120.200 -0.247 0.000 2.465 227 E HA -0.112 4.237 4.350 -0.000 0.000 0.260 227 E C -0.736 175.962 176.600 0.163 0.000 0.980 227 E CA 0.652 57.015 56.400 -0.061 0.000 0.927 227 E CB 0.422 30.064 29.700 -0.096 0.000 0.934 227 E HN 0.218 nan 8.360 nan 0.000 0.459 228 Q N 2.237 122.101 119.800 0.106 0.000 2.340 228 Q HA 0.383 4.723 4.340 -0.000 0.000 0.249 228 Q C -0.279 175.756 176.000 0.057 0.000 0.957 228 Q CA -0.166 55.689 55.803 0.085 0.000 0.882 228 Q CB 1.363 30.106 28.738 0.007 0.000 1.235 228 Q HN 0.741 nan 8.270 nan 0.000 0.439 229 S N 0.600 116.253 115.700 -0.078 0.000 2.903 229 S HA 0.403 4.873 4.470 -0.000 0.000 0.314 229 S C 0.487 174.879 174.600 -0.347 0.000 1.177 229 S CA -0.955 57.044 58.200 -0.336 0.000 0.859 229 S CB 1.004 63.774 63.200 -0.717 0.000 1.265 229 S HN 0.650 nan 8.310 nan 0.000 0.584 230 R N 1.086 121.263 120.500 -0.540 0.000 2.091 230 R HA -0.089 4.251 4.340 -0.000 0.000 0.238 230 R C 2.595 178.810 176.300 -0.142 0.000 1.136 230 R CA 1.835 57.602 56.100 -0.554 0.000 0.959 230 R CB -0.569 29.313 30.300 -0.697 0.000 0.856 230 R HN 0.757 nan 8.270 nan 0.000 0.437 231 R N 0.938 121.344 120.500 -0.156 0.000 2.117 231 R HA -0.160 4.180 4.340 -0.000 0.000 0.243 231 R C 0.996 177.287 176.300 -0.016 0.000 1.143 231 R CA 2.005 58.056 56.100 -0.081 0.000 0.968 231 R CB -0.546 29.684 30.300 -0.117 0.000 0.863 231 R HN 0.244 nan 8.270 nan 0.000 0.444 232 D N 0.894 121.287 120.400 -0.013 0.000 2.183 232 D HA -0.098 4.542 4.640 -0.000 0.000 0.203 232 D C 1.140 177.482 176.300 0.071 0.000 0.969 232 D CA 0.984 54.999 54.000 0.024 0.000 0.842 232 D CB -0.171 40.641 40.800 0.019 0.000 0.957 232 D HN 0.295 nan 8.370 nan 0.000 0.484 233 D N 0.862 121.335 120.400 0.122 0.000 2.117 233 D HA -0.069 4.571 4.640 -0.000 0.000 0.197 233 D C 2.390 178.799 176.300 0.182 0.000 0.987 233 D CA 0.425 54.548 54.000 0.204 0.000 0.829 233 D CB -0.198 40.815 40.800 0.354 0.000 0.961 233 D HN 0.242 nan 8.370 nan 0.000 0.460 234 L N 0.545 121.882 121.223 0.190 0.000 2.156 234 L HA -0.082 4.257 4.340 -0.000 0.000 0.208 234 L C 2.426 179.398 176.870 0.170 0.000 1.095 234 L CA 0.852 55.820 54.840 0.213 0.000 0.770 234 L CB -0.315 41.852 42.059 0.179 0.000 0.914 234 L HN 0.038 nan 8.230 nan 0.000 0.439 235 E N 0.698 120.931 120.200 0.055 0.000 2.072 235 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 235 E C 2.259 178.749 176.600 -0.183 0.000 0.985 235 E CA 1.074 57.439 56.400 -0.060 0.000 0.801 235 E CB 0.061 29.706 29.700 -0.093 0.000 0.750 235 E HN 0.418 nan 8.360 nan 0.000 0.452 236 A N 1.188 123.994 122.820 -0.025 0.000 1.902 236 A HA -0.158 4.161 4.320 -0.000 0.000 0.217 236 A C 2.199 179.743 177.584 -0.067 0.000 1.181 236 A CA 1.099 53.178 52.037 0.070 0.000 0.623 236 A CB -0.688 18.398 19.000 0.143 0.000 0.818 236 A HN 0.319 nan 8.150 nan 0.000 0.443 237 L N -0.739 120.384 121.223 -0.167 0.000 2.042 237 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 237 L C 2.848 179.055 176.870 -1.105 0.000 1.076 237 L CA 1.234 55.721 54.840 -0.589 0.000 0.749 237 L CB -0.851 40.971 42.059 -0.393 0.000 0.893 237 L HN 0.508 nan 8.230 nan 0.000 0.432 238 G N -1.389 107.127 108.800 -0.473 0.000 2.422 238 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 238 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 238 G C 1.226 176.073 174.900 -0.088 0.000 1.146 238 G CA 0.829 45.779 45.100 -0.249 0.000 0.769 238 G HN 0.479 nan 8.290 nan 0.000 0.547 239 H N -0.972 118.122 119.070 0.040 0.000 2.387 239 H HA 0.060 4.616 4.556 -0.000 0.000 0.299 239 H C 2.488 177.876 175.328 0.100 0.000 1.090 239 H CA 1.234 57.398 56.048 0.194 0.000 1.332 239 H CB -0.020 29.948 29.762 0.342 0.000 1.386 239 H HN 0.295 nan 8.280 nan 0.000 0.516 240 M N 0.210 119.794 119.600 -0.025 0.000 2.175 240 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 240 M C 1.124 177.193 176.300 -0.386 0.000 1.063 240 M CA 1.422 56.510 55.300 -0.353 0.000 1.119 240 M CB 0.075 32.266 32.600 -0.681 0.000 1.377 240 M HN 0.156 nan 8.290 nan 0.000 0.415 241 F N 0.108 119.949 119.950 -0.183 0.000 2.171 241 F HA -0.216 4.311 4.527 -0.000 0.000 0.300 241 F C 2.242 178.002 175.800 -0.066 0.000 1.090 241 F CA 1.082 59.021 58.000 -0.102 0.000 1.293 241 F CB -1.182 37.721 39.000 -0.162 0.000 1.013 241 F HN 0.187 nan 8.300 nan 0.000 0.486 242 M N -1.263 118.413 119.600 0.127 0.000 2.200 242 M HA -0.177 4.303 4.480 -0.000 0.000 0.265 242 M C 2.211 178.504 176.300 -0.013 0.000 1.066 242 M CA 1.101 56.410 55.300 0.015 0.000 1.127 242 M CB -1.655 30.992 32.600 0.078 0.000 1.379 242 M HN 0.273 nan 8.290 nan 0.000 0.420 243 Y N 1.015 121.247 120.300 -0.112 0.000 2.114 243 Y HA -0.306 4.244 4.550 -0.000 0.000 0.282 243 Y C 1.976 177.831 175.900 -0.074 0.000 1.165 243 Y CA 1.909 59.926 58.100 -0.137 0.000 1.148 243 Y CB -0.558 37.810 38.460 -0.153 0.000 0.972 243 Y HN 0.048 nan 8.280 nan 0.000 0.504 244 F N -0.167 119.679 119.950 -0.173 0.000 2.134 244 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 244 F C 2.278 178.060 175.800 -0.030 0.000 1.097 244 F CA 1.212 59.034 58.000 -0.297 0.000 1.264 244 F CB -1.185 37.832 39.000 0.028 0.000 1.001 244 F HN 0.104 nan 8.300 nan 0.000 0.479 245 L N -0.708 120.575 121.223 0.100 0.000 2.072 245 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 245 L C 2.519 179.317 176.870 -0.119 0.000 1.079 245 L CA 1.250 56.039 54.840 -0.085 0.000 0.752 245 L CB -0.465 41.296 42.059 -0.496 0.000 0.906 245 L HN -0.015 nan 8.230 nan 0.000 0.436 246 R N -0.620 119.758 120.500 -0.203 0.000 2.119 246 R HA 0.035 4.375 4.340 -0.000 0.000 0.222 246 R C 1.610 177.940 176.300 0.051 0.000 1.088 246 R CA 0.868 56.961 56.100 -0.013 0.000 0.984 246 R CB -0.088 30.177 30.300 -0.058 0.000 0.884 246 R HN 0.493 nan 8.270 nan 0.000 0.447 247 G N 0.112 108.926 108.800 0.022 0.000 2.234 247 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.235 247 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.235 247 G C 0.126 174.989 174.900 -0.062 0.000 0.997 247 G CA 0.200 45.309 45.100 0.016 0.000 0.623 247 G HN 0.567 nan 8.290 nan 0.000 0.514 248 S N -1.235 114.432 115.700 -0.055 0.000 2.615 248 S HA 0.763 5.233 4.470 -0.000 0.000 0.268 248 S C -1.051 173.500 174.600 -0.081 0.000 1.146 248 S CA -0.755 57.444 58.200 -0.001 0.000 0.818 248 S CB 1.864 65.056 63.200 -0.013 0.000 1.111 248 S HN 0.900 nan 8.310 nan 0.000 0.465 249 L N 1.307 122.405 121.223 -0.209 0.000 2.330 249 L HA 0.590 4.930 4.340 -0.000 0.000 0.271 249 L C -1.627 174.834 176.870 -0.681 0.000 1.013 249 L CA -2.547 51.899 54.840 -0.656 0.000 0.816 249 L CB 2.310 43.669 42.059 -1.168 0.000 1.287 249 L HN 0.567 nan 8.230 nan 0.000 0.435 250 P HA -0.081 nan 4.420 nan 0.000 0.237 250 P C 0.445 177.644 177.300 -0.169 0.000 1.178 250 P CA 0.647 63.551 63.100 -0.326 0.000 0.766 250 P CB -0.066 31.529 31.700 -0.175 0.000 0.876 251 W N -0.669 120.599 121.300 -0.053 0.000 3.330 251 W HA 0.429 5.089 4.660 -0.000 0.000 0.348 251 W C 0.293 176.763 176.519 -0.081 0.000 1.205 251 W CA -0.752 56.547 57.345 -0.077 0.000 1.841 251 W CB -1.245 28.145 29.460 -0.118 0.000 1.084 251 W HN -0.164 nan 8.180 nan 0.000 0.665 252 Q N 0.784 120.524 119.800 -0.099 0.000 2.306 252 Q HA 0.401 4.741 4.340 -0.000 0.000 0.241 252 Q C 1.289 177.281 176.000 -0.013 0.000 0.948 252 Q CA 0.612 56.388 55.803 -0.044 0.000 0.886 252 Q CB 1.118 29.811 28.738 -0.075 0.000 1.227 252 Q HN 0.440 nan 8.270 nan 0.000 0.457 253 G N 1.540 110.338 108.800 -0.004 0.000 2.160 253 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.251 253 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.251 253 G C -0.107 174.794 174.900 0.002 0.000 1.008 253 G CA -0.134 44.964 45.100 -0.003 0.000 0.724 253 G HN 0.415 nan 8.290 nan 0.000 0.514 254 L N -0.300 120.929 121.223 0.009 0.000 2.395 254 L HA 0.665 5.005 4.340 -0.000 0.000 0.269 254 L C 0.953 177.823 176.870 -0.001 0.000 1.133 254 L CA -0.053 54.794 54.840 0.011 0.000 0.812 254 L CB 0.722 42.797 42.059 0.026 0.000 1.125 254 L HN 0.328 nan 8.230 nan 0.000 0.452 255 K N 1.706 122.107 120.400 0.001 0.000 2.130 255 K HA 0.870 5.190 4.320 -0.000 0.000 0.268 255 K C -0.509 176.090 176.600 -0.001 0.000 0.983 255 K CA -0.013 56.272 56.287 -0.003 0.000 0.893 255 K CB 1.742 34.242 32.500 0.000 0.000 1.066 255 K HN 0.813 nan 8.250 nan 0.000 0.450 256 A N -0.213 122.605 122.820 -0.004 0.000 2.530 256 A HA 0.735 5.055 4.320 -0.000 0.000 0.288 256 A C 0.973 178.559 177.584 0.004 0.000 1.172 256 A CA 0.448 52.486 52.037 0.001 0.000 0.733 256 A CB 0.651 19.649 19.000 -0.003 0.000 1.320 256 A HN 0.969 nan 8.150 nan 0.000 0.419 257 D N -1.173 119.233 120.400 0.010 0.000 2.162 257 D HA 0.430 5.070 4.640 -0.000 0.000 0.205 257 D C 0.907 177.214 176.300 0.013 0.000 0.964 257 D CA 2.486 56.493 54.000 0.011 0.000 0.847 257 D CB -0.248 40.560 40.800 0.014 0.000 0.988 257 D HN 1.509 nan 8.370 nan 0.000 0.480 258 T N -2.010 112.555 114.554 0.019 0.000 2.681 258 T HA 0.517 4.867 4.350 -0.000 0.000 0.296 258 T C 0.845 175.563 174.700 0.030 0.000 1.157 258 T CA 0.212 62.326 62.100 0.023 0.000 1.025 258 T CB 0.477 69.364 68.868 0.032 0.000 1.441 258 T HN 0.302 nan 8.240 nan 0.000 0.504 259 L N 1.164 122.412 121.223 0.042 0.000 2.012 259 L HA 0.063 4.403 4.340 -0.000 0.000 0.210 259 L C 3.062 180.031 176.870 0.165 0.000 1.073 259 L CA 3.669 58.546 54.840 0.062 0.000 0.748 259 L CB -1.087 41.034 42.059 0.104 0.000 0.891 259 L HN 0.949 nan 8.230 nan 0.000 0.431 260 K N -0.328 120.171 120.400 0.165 0.000 2.044 260 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 260 K C 2.135 178.827 176.600 0.154 0.000 1.049 260 K CA 2.442 58.833 56.287 0.173 0.000 0.927 260 K CB -1.925 30.629 32.500 0.089 0.000 0.713 260 K HN 0.676 nan 8.250 nan 0.000 0.443 261 E N 0.734 120.989 120.200 0.092 0.000 2.152 261 E HA -0.092 4.258 4.350 -0.000 0.000 0.192 261 E C 2.155 178.789 176.600 0.057 0.000 0.983 261 E CA 1.197 57.635 56.400 0.063 0.000 0.818 261 E CB -0.412 29.310 29.700 0.037 0.000 0.758 261 E HN 0.673 nan 8.360 nan 0.000 0.467 262 R N -1.484 119.037 120.500 0.034 0.000 2.070 262 R HA -0.091 4.249 4.340 -0.000 0.000 0.233 262 R C 2.264 178.570 176.300 0.011 0.000 1.137 262 R CA 1.669 57.758 56.100 -0.018 0.000 0.945 262 R CB -0.478 29.763 30.300 -0.099 0.000 0.845 262 R HN 0.575 nan 8.270 nan 0.000 0.430 263 Y N 0.561 120.887 120.300 0.042 0.000 2.139 263 Y HA -0.356 4.194 4.550 -0.000 0.000 0.282 263 Y C 2.732 178.693 175.900 0.101 0.000 1.179 263 Y CA 1.926 60.082 58.100 0.094 0.000 1.161 263 Y CB -0.215 38.281 38.460 0.060 0.000 0.970 263 Y HN 0.266 nan 8.280 nan 0.000 0.511 264 Q N 0.890 120.815 119.800 0.208 0.000 2.050 264 Q HA -0.176 4.163 4.340 -0.000 0.000 0.202 264 Q C 1.883 177.888 176.000 0.007 0.000 0.980 264 Q CA 1.842 57.700 55.803 0.091 0.000 0.840 264 Q CB -0.157 28.621 28.738 0.067 0.000 0.898 264 Q HN 0.301 nan 8.270 nan 0.000 0.424 265 K N -0.326 120.081 120.400 0.012 0.000 2.097 265 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 265 K C 2.121 178.691 176.600 -0.050 0.000 1.050 265 K CA 1.351 57.630 56.287 -0.013 0.000 0.938 265 K CB -0.149 32.354 32.500 0.005 0.000 0.718 265 K HN 0.295 nan 8.250 nan 0.000 0.442 266 I N 0.430 120.963 120.570 -0.061 0.000 2.202 266 I HA -0.187 3.983 4.170 -0.000 0.000 0.242 266 I C 2.516 178.342 176.117 -0.485 0.000 1.091 266 I CA 1.370 62.586 61.300 -0.139 0.000 1.368 266 I CB -0.634 37.342 38.000 -0.041 0.000 1.058 266 I HN 0.254 nan 8.210 nan 0.000 0.410 267 G N 0.465 108.826 108.800 -0.732 0.000 2.440 267 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 267 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 267 G C 1.234 175.847 174.900 -0.479 0.000 1.154 267 G CA 1.010 45.454 45.100 -1.092 0.000 0.767 267 G HN 0.279 nan 8.290 nan 0.000 0.552 268 D N 0.223 120.470 120.400 -0.256 0.000 2.117 268 D HA -0.067 4.573 4.640 -0.000 0.000 0.197 268 D C 2.735 178.968 176.300 -0.112 0.000 0.987 268 D CA 1.500 55.418 54.000 -0.136 0.000 0.829 268 D CB -0.611 40.148 40.800 -0.069 0.000 0.961 268 D HN 0.235 nan 8.370 nan 0.000 0.460 269 T N 0.712 115.206 114.554 -0.099 0.000 2.821 269 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 269 T C 1.863 176.576 174.700 0.022 0.000 1.046 269 T CA 0.897 63.005 62.100 0.014 0.000 1.139 269 T CB 0.019 68.957 68.868 0.118 0.000 0.871 269 T HN 0.145 nan 8.240 nan 0.000 0.454 270 K N 0.928 121.169 120.400 -0.265 0.000 2.032 270 K HA -0.082 4.238 4.320 -0.000 0.000 0.209 270 K C 2.586 179.094 176.600 -0.154 0.000 1.048 270 K CA 1.302 57.308 56.287 -0.468 0.000 0.927 270 K CB -0.125 31.811 32.500 -0.940 0.000 0.712 270 K HN 0.236 nan 8.250 nan 0.000 0.441 271 R N 0.486 120.897 120.500 -0.149 0.000 2.096 271 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 271 R C 1.727 178.026 176.300 -0.001 0.000 1.127 271 R CA 1.242 57.306 56.100 -0.060 0.000 0.968 271 R CB -0.203 30.055 30.300 -0.069 0.000 0.861 271 R HN 0.188 nan 8.270 nan 0.000 0.440 272 N N -0.102 118.603 118.700 0.008 0.000 2.463 272 N HA -0.035 4.705 4.740 -0.000 0.000 0.181 272 N C -0.185 175.371 175.510 0.077 0.000 1.078 272 N CA 0.740 53.812 53.050 0.038 0.000 0.902 272 N CB 0.372 38.877 38.487 0.031 0.000 0.970 272 N HN 0.043 nan 8.380 nan 0.000 0.451 273 T N 4.032 118.659 114.554 0.121 0.000 2.747 273 T HA 0.245 4.595 4.350 -0.000 0.000 0.301 273 T C -2.389 172.408 174.700 0.161 0.000 0.952 273 T CA -1.255 60.947 62.100 0.170 0.000 0.983 273 T CB 1.660 70.704 68.868 0.294 0.000 0.930 273 T HN 0.076 nan 8.240 nan 0.000 0.494 274 P HA 0.249 nan 4.420 nan 0.000 0.271 274 P C 0.986 178.379 177.300 0.155 0.000 1.218 274 P CA -0.383 62.791 63.100 0.122 0.000 0.780 274 P CB 0.944 32.701 31.700 0.096 0.000 0.901 275 I N 0.974 121.641 120.570 0.162 0.000 2.248 275 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 275 I C 2.368 178.590 176.117 0.176 0.000 1.107 275 I CA 1.666 63.080 61.300 0.190 0.000 1.373 275 I CB -0.581 37.530 38.000 0.185 0.000 1.055 275 I HN 0.315 nan 8.210 nan 0.000 0.418 276 E N 0.573 120.860 120.200 0.144 0.000 2.085 276 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 276 E C 2.291 178.971 176.600 0.132 0.000 0.994 276 E CA 1.187 57.665 56.400 0.131 0.000 0.801 276 E CB -0.739 29.022 29.700 0.102 0.000 0.743 276 E HN 0.723 nan 8.360 nan 0.000 0.453 277 A N 0.521 123.416 122.820 0.125 0.000 1.873 277 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 277 A C 2.265 179.933 177.584 0.141 0.000 1.186 277 A CA 1.550 53.658 52.037 0.117 0.000 0.616 277 A CB -0.614 18.447 19.000 0.102 0.000 0.823 277 A HN 0.361 nan 8.150 nan 0.000 0.442 278 L N -0.275 121.044 121.223 0.160 0.000 2.079 278 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 278 L C 1.705 178.697 176.870 0.204 0.000 1.081 278 L CA 2.114 57.052 54.840 0.164 0.000 0.752 278 L CB -0.437 41.750 42.059 0.213 0.000 0.896 278 L HN 0.456 nan 8.230 nan 0.000 0.433 279 C N -0.445 118.999 119.300 0.239 0.000 2.688 279 C HA 0.195 4.655 4.460 -0.000 0.000 0.297 279 C C 0.757 175.967 174.990 0.367 0.000 1.308 279 C CA -0.818 58.395 59.018 0.324 0.000 1.726 279 C CB -1.435 26.470 27.740 0.275 0.000 1.982 279 C HN 0.308 nan 8.230 nan 0.000 0.604 280 E N 1.553 121.912 120.200 0.265 0.000 2.465 280 E HA 0.042 4.392 4.350 -0.000 0.000 0.260 280 E C 0.365 176.986 176.600 0.036 0.000 0.980 280 E CA 0.291 56.777 56.400 0.143 0.000 0.927 280 E CB -0.086 29.670 29.700 0.093 0.000 0.934 280 E HN 0.726 nan 8.360 nan 0.000 0.459 281 N N -0.262 118.388 118.700 -0.084 0.000 2.782 281 N HA -0.190 4.550 4.740 -0.000 0.000 0.251 281 N C -0.963 174.163 175.510 -0.639 0.000 1.101 281 N CA 1.167 54.026 53.050 -0.318 0.000 0.764 281 N CB -1.543 36.713 38.487 -0.385 0.000 1.122 281 N HN 0.379 nan 8.380 nan 0.000 0.561 282 F N -0.479 119.514 119.950 0.071 0.000 2.611 282 F HA 0.621 5.148 4.527 -0.000 0.000 0.324 282 F C -1.806 174.047 175.800 0.089 0.000 1.061 282 F CA -2.339 55.711 58.000 0.082 0.000 0.954 282 F CB 0.623 39.682 39.000 0.099 0.000 1.301 282 F HN -0.322 nan 8.300 nan 0.000 0.482 283 P HA 0.042 nan 4.420 nan 0.000 0.266 283 P C 0.627 178.049 177.300 0.204 0.000 1.195 283 P CA 0.088 63.303 63.100 0.190 0.000 0.768 283 P CB 0.683 32.492 31.700 0.183 0.000 0.838 284 E N 1.683 121.977 120.200 0.156 0.000 2.209 284 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 284 E C 1.243 177.951 176.600 0.181 0.000 0.993 284 E CA 1.334 57.827 56.400 0.155 0.000 0.819 284 E CB 0.042 29.811 29.700 0.115 0.000 0.745 284 E HN 0.472 nan 8.360 nan 0.000 0.477 285 E N -0.374 119.941 120.200 0.191 0.000 2.160 285 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 285 E C 1.892 178.687 176.600 0.325 0.000 0.991 285 E CA 0.954 57.480 56.400 0.209 0.000 0.810 285 E CB -0.090 29.749 29.700 0.232 0.000 0.742 285 E HN 0.205 nan 8.360 nan 0.000 0.466 286 M N -0.191 119.627 119.600 0.364 0.000 2.132 286 M HA -0.018 4.462 4.480 -0.000 0.000 0.263 286 M C 2.280 178.802 176.300 0.369 0.000 1.065 286 M CA 1.538 57.077 55.300 0.399 0.000 1.122 286 M CB -1.219 31.555 32.600 0.290 0.000 1.365 286 M HN 0.176 nan 8.290 nan 0.000 0.411 287 A N -0.107 122.888 122.820 0.290 0.000 1.929 287 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 287 A C 2.350 180.081 177.584 0.245 0.000 1.176 287 A CA 2.005 54.195 52.037 0.255 0.000 0.628 287 A CB -1.101 18.022 19.000 0.205 0.000 0.816 287 A HN 0.475 nan 8.150 nan 0.000 0.444 288 T N -1.307 113.382 114.554 0.226 0.000 2.720 288 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 288 T C 1.752 176.592 174.700 0.233 0.000 1.037 288 T CA 1.761 63.981 62.100 0.201 0.000 1.144 288 T CB -0.494 68.463 68.868 0.149 0.000 0.864 288 T HN 0.578 nan 8.240 nan 0.000 0.444 289 Y N 1.554 121.927 120.300 0.123 0.000 2.097 289 Y HA -0.150 4.399 4.550 -0.000 0.000 0.282 289 Y C 2.136 178.167 175.900 0.218 0.000 1.152 289 Y CA 1.318 59.498 58.100 0.132 0.000 1.136 289 Y CB -0.438 38.148 38.460 0.210 0.000 0.975 289 Y HN 0.101 nan 8.280 nan 0.000 0.498 290 L N -0.240 121.250 121.223 0.445 0.000 2.017 290 L HA -0.254 4.085 4.340 -0.000 0.000 0.208 290 L C 2.707 179.671 176.870 0.156 0.000 1.073 290 L CA 1.580 56.604 54.840 0.306 0.000 0.745 290 L CB -0.529 41.719 42.059 0.315 0.000 0.894 290 L HN 0.202 nan 8.230 nan 0.000 0.432 291 R N -1.098 119.501 120.500 0.166 0.000 2.096 291 R HA -0.261 4.079 4.340 -0.000 0.000 0.240 291 R C 2.299 178.643 176.300 0.073 0.000 1.139 291 R CA 2.212 58.380 56.100 0.113 0.000 0.952 291 R CB -0.648 29.728 30.300 0.127 0.000 0.854 291 R HN 0.314 nan 8.270 nan 0.000 0.436 292 Y N 1.324 121.613 120.300 -0.018 0.000 2.114 292 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 292 Y C 2.223 178.049 175.900 -0.124 0.000 1.143 292 Y CA 1.890 59.953 58.100 -0.063 0.000 1.135 292 Y CB -0.311 38.137 38.460 -0.019 0.000 0.980 292 Y HN -0.062 nan 8.280 nan 0.000 0.499 293 V N -0.827 119.051 119.914 -0.059 0.000 2.515 293 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 293 V C 2.223 178.231 176.094 -0.144 0.000 1.058 293 V CA 1.767 63.974 62.300 -0.154 0.000 1.064 293 V CB -0.716 31.009 31.823 -0.163 0.000 0.675 293 V HN 0.312 nan 8.190 nan 0.000 0.461 294 R N 0.767 121.219 120.500 -0.080 0.000 2.152 294 R HA 0.009 4.349 4.340 -0.000 0.000 0.232 294 R C 2.304 178.551 176.300 -0.089 0.000 1.117 294 R CA 1.417 57.486 56.100 -0.051 0.000 0.981 294 R CB -0.383 29.920 30.300 0.005 0.000 0.870 294 R HN 0.557 nan 8.270 nan 0.000 0.451 295 R N 0.073 120.484 120.500 -0.149 0.000 2.317 295 R HA 0.214 4.553 4.340 -0.000 0.000 0.208 295 R C 0.453 176.608 176.300 -0.243 0.000 0.914 295 R CA -0.203 55.794 56.100 -0.171 0.000 1.060 295 R CB 0.173 30.377 30.300 -0.160 0.000 1.015 295 R HN 0.035 nan 8.270 nan 0.000 0.498 296 L N 1.840 122.878 121.223 -0.309 0.000 2.485 296 L HA -0.028 4.312 4.340 -0.000 0.000 0.275 296 L C 0.245 177.010 176.870 -0.176 0.000 1.207 296 L CA 0.328 54.987 54.840 -0.302 0.000 0.855 296 L CB 0.335 42.209 42.059 -0.307 0.000 1.114 296 L HN 0.047 nan 8.230 nan 0.000 0.485 297 D N 1.008 121.320 120.400 -0.147 0.000 2.348 297 D HA 0.009 4.649 4.640 -0.000 0.000 0.249 297 D C 0.622 176.875 176.300 -0.078 0.000 1.110 297 D CA -0.358 53.593 54.000 -0.081 0.000 0.967 297 D CB 0.928 41.700 40.800 -0.047 0.000 1.139 297 D HN 0.360 nan 8.370 nan 0.000 0.466 298 F N 0.516 120.328 119.950 -0.229 0.000 2.126 298 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 298 F C 1.622 177.128 175.800 -0.490 0.000 1.096 298 F CA 1.532 59.317 58.000 -0.359 0.000 1.255 298 F CB -0.100 38.590 39.000 -0.517 0.000 0.997 298 F HN 0.229 nan 8.300 nan 0.000 0.479 299 F N 0.288 120.044 119.950 -0.324 0.000 2.789 299 F HA 0.137 4.664 4.527 -0.000 0.000 0.300 299 F C 1.052 176.647 175.800 -0.343 0.000 1.132 299 F CA 0.035 57.672 58.000 -0.605 0.000 1.404 299 F CB -0.744 38.032 39.000 -0.372 0.000 1.114 299 F HN -0.104 nan 8.300 nan 0.000 0.584 300 E N 2.152 122.291 120.200 -0.101 0.000 2.376 300 E HA -0.017 4.333 4.350 -0.000 0.000 0.266 300 E C 0.012 176.565 176.600 -0.079 0.000 1.009 300 E CA -0.312 56.047 56.400 -0.069 0.000 0.902 300 E CB 0.550 30.188 29.700 -0.103 0.000 0.972 300 E HN 0.008 nan 8.360 nan 0.000 0.439 301 K N 5.999 126.388 120.400 -0.018 0.000 2.338 301 K HA 0.196 4.516 4.320 -0.000 0.000 0.290 301 K C -2.308 174.252 176.600 -0.066 0.000 1.069 301 K CA -1.660 54.633 56.287 0.010 0.000 0.941 301 K CB 0.571 33.125 32.500 0.090 0.000 1.023 301 K HN 0.258 nan 8.250 nan 0.000 0.477 302 P HA -0.040 nan 4.420 nan 0.000 0.269 302 P C -0.988 176.105 177.300 -0.345 0.000 1.209 302 P CA -0.161 62.753 63.100 -0.310 0.000 0.776 302 P CB 0.503 31.820 31.700 -0.638 0.000 0.876 303 D N 1.627 121.983 120.400 -0.074 0.000 2.483 303 D HA 0.047 4.687 4.640 -0.000 0.000 0.220 303 D C 0.388 176.654 176.300 -0.056 0.000 1.173 303 D CA -0.153 53.832 54.000 -0.025 0.000 0.964 303 D CB -0.208 40.607 40.800 0.024 0.000 1.046 303 D HN 0.259 nan 8.370 nan 0.000 0.517 304 Y N 1.362 121.721 120.300 0.098 0.000 2.242 304 Y HA -0.132 4.418 4.550 -0.000 0.000 0.291 304 Y C 2.246 178.171 175.900 0.041 0.000 1.137 304 Y CA 0.737 58.886 58.100 0.082 0.000 1.181 304 Y CB -0.058 38.461 38.460 0.099 0.000 0.989 304 Y HN 0.330 nan 8.280 nan 0.000 0.527 305 E N -0.071 120.253 120.200 0.207 0.000 2.077 305 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 305 E C 2.025 178.652 176.600 0.045 0.000 0.989 305 E CA 1.381 57.848 56.400 0.112 0.000 0.800 305 E CB -0.697 29.067 29.700 0.107 0.000 0.746 305 E HN 0.550 nan 8.360 nan 0.000 0.452 306 Y N 0.601 120.848 120.300 -0.088 0.000 2.165 306 Y HA -0.182 4.368 4.550 -0.000 0.000 0.286 306 Y C 1.819 177.577 175.900 -0.237 0.000 1.155 306 Y CA 1.915 59.907 58.100 -0.180 0.000 1.164 306 Y CB -0.308 37.983 38.460 -0.283 0.000 0.978 306 Y HN 0.071 nan 8.280 nan 0.000 0.513 307 L N -0.291 120.688 121.223 -0.408 0.000 2.056 307 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 307 L C 2.691 179.340 176.870 -0.367 0.000 1.078 307 L CA 1.402 55.956 54.840 -0.477 0.000 0.749 307 L CB -0.544 41.423 42.059 -0.152 0.000 0.901 307 L HN 0.108 nan 8.230 nan 0.000 0.433 308 R N -0.535 119.900 120.500 -0.107 0.000 2.096 308 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 308 R C 2.252 178.515 176.300 -0.062 0.000 1.127 308 R CA 1.822 57.919 56.100 -0.004 0.000 0.968 308 R CB -0.513 29.819 30.300 0.052 0.000 0.861 308 R HN 0.339 nan 8.270 nan 0.000 0.440 309 T N 1.578 116.054 114.554 -0.131 0.000 2.867 309 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 309 T C 1.695 176.297 174.700 -0.163 0.000 1.057 309 T CA 0.637 62.672 62.100 -0.109 0.000 1.136 309 T CB -0.133 68.683 68.868 -0.088 0.000 0.874 309 T HN 0.049 nan 8.240 nan 0.000 0.466 310 L N 0.508 121.506 121.223 -0.375 0.000 2.012 310 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 310 L C 1.822 178.606 176.870 -0.145 0.000 1.073 310 L CA 1.856 56.453 54.840 -0.405 0.000 0.748 310 L CB -0.679 40.923 42.059 -0.761 0.000 0.891 310 L HN 0.162 nan 8.230 nan 0.000 0.431 311 F N -1.126 118.796 119.950 -0.047 0.000 2.270 311 F HA -0.033 4.494 4.527 -0.000 0.000 0.295 311 F C 2.502 178.336 175.800 0.058 0.000 1.087 311 F CA 1.235 59.235 58.000 -0.000 0.000 1.365 311 F CB -1.620 37.352 39.000 -0.046 0.000 1.056 311 F HN -0.007 nan 8.300 nan 0.000 0.506 312 T N -0.322 114.352 114.554 0.201 0.000 2.746 312 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 312 T C 1.460 176.265 174.700 0.175 0.000 1.039 312 T CA 1.716 63.907 62.100 0.153 0.000 1.142 312 T CB -0.314 68.585 68.868 0.053 0.000 0.866 312 T HN 0.092 nan 8.240 nan 0.000 0.444 313 D N 0.871 121.333 120.400 0.103 0.000 2.117 313 D HA -0.036 4.604 4.640 -0.000 0.000 0.197 313 D C 2.016 178.369 176.300 0.088 0.000 0.987 313 D CA 0.524 54.569 54.000 0.075 0.000 0.829 313 D CB -0.477 40.341 40.800 0.029 0.000 0.961 313 D HN 0.177 nan 8.370 nan 0.000 0.460 314 L N -0.089 121.208 121.223 0.123 0.000 2.046 314 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 314 L C 2.086 178.999 176.870 0.073 0.000 1.077 314 L CA 1.405 56.307 54.840 0.104 0.000 0.747 314 L CB -0.840 41.323 42.059 0.174 0.000 0.896 314 L HN -0.052 nan 8.230 nan 0.000 0.432 315 F N 0.686 120.648 119.950 0.020 0.000 2.091 315 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 315 F C 2.369 178.120 175.800 -0.082 0.000 1.103 315 F CA 2.237 60.248 58.000 0.018 0.000 1.228 315 F CB -0.127 38.942 39.000 0.115 0.000 0.984 315 F HN 0.248 nan 8.300 nan 0.000 0.477 316 E N -0.207 120.093 120.200 0.167 0.000 2.072 316 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 316 E C 2.177 178.722 176.600 -0.091 0.000 0.985 316 E CA 1.120 57.546 56.400 0.043 0.000 0.801 316 E CB -0.262 29.492 29.700 0.090 0.000 0.750 316 E HN 0.343 nan 8.360 nan 0.000 0.452 317 K N 1.066 121.414 120.400 -0.086 0.000 2.103 317 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 317 K C 1.704 178.167 176.600 -0.228 0.000 1.048 317 K CA 1.105 57.322 56.287 -0.117 0.000 0.930 317 K CB 0.190 32.647 32.500 -0.071 0.000 0.716 317 K HN -0.110 nan 8.250 nan 0.000 0.444 318 K N -0.813 119.337 120.400 -0.417 0.000 2.432 318 K HA -0.003 4.317 4.320 -0.000 0.000 0.196 318 K C 0.976 177.160 176.600 -0.693 0.000 1.038 318 K CA 0.954 56.823 56.287 -0.696 0.000 0.986 318 K CB 0.396 32.100 32.500 -1.327 0.000 0.782 318 K HN 0.497 nan 8.250 nan 0.000 0.485 319 G N 1.394 109.902 108.800 -0.488 0.000 2.137 319 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.237 319 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.237 319 G C -0.298 174.459 174.900 -0.238 0.000 1.002 319 G CA -0.104 44.828 45.100 -0.280 0.000 0.702 319 G HN 0.118 nan 8.290 nan 0.000 0.515 320 Y N 0.692 120.714 120.300 -0.464 0.000 2.301 320 Y HA 0.600 5.150 4.550 -0.000 0.000 0.328 320 Y C 1.228 176.875 175.900 -0.420 0.000 1.242 320 Y CA -0.601 57.085 58.100 -0.690 0.000 1.323 320 Y CB 0.878 38.422 38.460 -1.527 0.000 1.266 320 Y HN 0.053 nan 8.280 nan 0.000 0.527 321 T N 3.251 117.781 114.554 -0.039 0.000 2.797 321 T HA 0.262 4.612 4.350 -0.000 0.000 0.279 321 T C -0.621 174.226 174.700 0.245 0.000 0.991 321 T CA -0.559 61.625 62.100 0.141 0.000 0.979 321 T CB 0.286 69.174 68.868 0.033 0.000 0.943 321 T HN 0.417 nan 8.240 nan 0.000 0.444 322 F N 4.374 124.441 119.950 0.195 0.000 2.652 322 F HA 0.145 4.672 4.527 -0.000 0.000 0.352 322 F C 0.772 176.338 175.800 -0.391 0.000 1.259 322 F CA -0.612 57.298 58.000 -0.149 0.000 1.249 322 F CB 0.114 38.882 39.000 -0.386 0.000 1.628 322 F HN 0.591 nan 8.300 nan 0.000 0.654 323 D N 0.678 120.957 120.400 -0.202 0.000 2.395 323 D HA -0.041 4.599 4.640 -0.000 0.000 0.213 323 D C 0.292 176.497 176.300 -0.158 0.000 1.110 323 D CA -0.192 53.719 54.000 -0.148 0.000 0.835 323 D CB -0.618 40.127 40.800 -0.092 0.000 0.965 323 D HN 0.416 nan 8.370 nan 0.000 0.505 324 Y N -0.355 119.764 120.300 -0.303 0.000 4.409 324 Y HA -0.277 4.273 4.550 0.000 0.000 0.228 324 Y C 0.880 176.388 175.900 -0.655 0.000 1.108 324 Y CA 0.075 57.825 58.100 -0.583 0.000 1.955 324 Y CB -2.356 35.974 38.460 -0.217 0.000 1.615 324 Y HN 0.316 nan 8.280 nan 0.000 0.665 325 A N 0.027 122.580 122.820 -0.446 0.000 3.037 325 A HA 0.432 4.752 4.320 -0.000 0.000 0.272 325 A C 0.045 177.308 177.584 -0.535 0.000 1.723 325 A CA -0.325 51.488 52.037 -0.373 0.000 1.413 325 A CB -0.983 17.862 19.000 -0.259 0.000 1.112 325 A HN 0.300 nan 8.150 nan 0.000 0.606 326 Y N 0.247 120.169 120.300 -0.629 0.000 2.459 326 Y HA 0.011 4.561 4.550 -0.000 0.000 0.349 326 Y C 1.369 176.725 175.900 -0.908 0.000 1.266 326 Y CA 0.046 57.499 58.100 -1.079 0.000 1.483 326 Y CB 0.387 37.539 38.460 -2.180 0.000 1.362 326 Y HN 0.574 nan 8.280 nan 0.000 0.628 327 D N 0.609 120.653 120.400 -0.595 0.000 2.221 327 D HA -0.206 4.434 4.640 -0.000 0.000 0.204 327 D C 1.742 178.008 176.300 -0.056 0.000 0.982 327 D CA 1.652 55.518 54.000 -0.224 0.000 0.857 327 D CB -0.426 40.376 40.800 0.003 0.000 0.934 327 D HN 0.832 nan 8.370 nan 0.000 0.475 328 W N 0.756 122.081 121.300 0.043 0.000 2.678 328 W HA 0.179 4.839 4.660 0.000 0.000 0.256 328 W C 0.370 176.924 176.519 0.058 0.000 1.280 328 W CA -0.352 57.026 57.345 0.055 0.000 1.345 328 W CB -0.852 28.632 29.460 0.040 0.000 1.118 328 W HN -0.359 nan 8.180 nan 0.000 0.629 329 V N 3.422 123.318 119.914 -0.031 0.000 2.540 329 V HA 0.361 4.481 4.120 -0.000 0.000 0.297 329 V C 1.357 177.476 176.094 0.043 0.000 1.024 329 V CA 1.561 63.889 62.300 0.047 0.000 1.105 329 V CB 0.116 31.910 31.823 -0.048 0.000 0.938 329 V HN 0.695 nan 8.190 nan 0.000 0.482 330 G N 4.548 113.392 108.800 0.074 0.000 2.213 330 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.226 330 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.226 330 G C 0.320 175.261 174.900 0.068 0.000 0.992 330 G CA -0.107 45.024 45.100 0.052 0.000 0.632 330 G HN 0.589 nan 8.290 nan 0.000 0.511 331 R N 0.824 121.387 120.500 0.105 0.000 2.674 331 R HA 0.524 4.864 4.340 -0.000 0.000 0.266 331 R C -2.597 173.764 176.300 0.102 0.000 1.016 331 R CA -1.688 54.475 56.100 0.104 0.000 1.062 331 R CB 0.811 31.193 30.300 0.137 0.000 1.142 331 R HN 0.069 nan 8.270 nan 0.000 0.517 332 P HA 0.135 nan 4.420 nan 0.000 0.275 332 P C -0.511 176.825 177.300 0.060 0.000 1.276 332 P CA -0.013 63.123 63.100 0.060 0.000 0.782 332 P CB 0.275 32.000 31.700 0.041 0.000 0.851 333 I N 5.906 126.514 120.570 0.063 0.000 2.371 333 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 333 I C -1.851 174.274 176.117 0.013 0.000 1.028 333 I CA -2.922 58.404 61.300 0.044 0.000 1.345 333 I CB 0.123 38.160 38.000 0.061 0.000 1.407 333 I HN 0.127 nan 8.210 nan 0.000 0.501 334 P HA 0.056 nan 4.420 nan 0.000 0.265 334 P C -0.083 177.202 177.300 -0.025 0.000 1.193 334 P CA 0.241 63.331 63.100 -0.017 0.000 0.765 334 P CB 0.458 32.142 31.700 -0.026 0.000 0.823 335 T N 2.419 116.957 114.554 -0.027 0.000 2.841 335 T HA 0.459 4.809 4.350 -0.000 0.000 0.283 335 T C -1.520 173.144 174.700 -0.060 0.000 1.000 335 T CA -1.974 60.103 62.100 -0.037 0.000 0.977 335 T CB 0.904 69.756 68.868 -0.026 0.000 0.979 335 T HN 0.192 nan 8.240 nan 0.000 0.446 336 P HA 0.179 nan 4.420 nan 0.000 0.223 336 P C 0.221 177.422 177.300 -0.165 0.000 1.151 336 P CA 0.375 63.413 63.100 -0.104 0.000 0.787 336 P CB 0.277 31.917 31.700 -0.100 0.000 0.788 337 V N -2.216 117.585 119.914 -0.188 0.000 3.225 337 V HA 0.584 4.704 4.120 -0.000 0.000 0.293 337 V C 0.721 176.718 176.094 -0.162 0.000 1.405 337 V CA -0.098 62.030 62.300 -0.287 0.000 1.038 337 V CB 1.490 32.902 31.823 -0.685 0.000 1.123 337 V HN 0.044 nan 8.190 nan 0.000 0.447 338 G N 1.669 110.403 108.800 -0.110 0.000 2.557 338 G HA2 0.345 4.305 3.960 -0.000 0.000 0.213 338 G HA3 0.345 4.305 3.960 -0.000 0.000 0.213 338 G C 1.061 175.997 174.900 0.060 0.000 1.221 338 G CA 0.901 45.993 45.100 -0.013 0.000 0.832 338 G HN 1.613 nan 8.290 nan 0.000 0.556 339 S N 0.000 115.782 115.700 0.136 0.000 2.498 339 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 339 S CA 0.000 58.310 58.200 0.183 0.000 1.107 339 S CB 0.000 63.363 63.200 0.272 0.000 0.593 339 S HN 0.000 nan 8.310 nan 0.000 0.517