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 1mmj_1_N DATA FIRST_RESID 1 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY RSGSSWAHTc GGTLIRQNWV MTAAHcVDRE DATA SEQUENCE LTFRVVVGEH NLNQNDGTEQ YVGVQKIVVH PYWNTDDVAA GYDIALLRLA DATA SEQUENCE QSVTLNSYVQ LGVLPRAGTI LANNSPcYIT GWGLTRTNGQ LAQTLQQAYL DATA SEQUENCE PTVDYAIcSS SSYWGSTVKN SMVcAGGDGV RSGcQGDSGG PLHcLVNGQY DATA SEQUENCE AVHGVTSFVS RLGcNVTRKP TVFTRVSAYI SWINNVIASN 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.122 176.094 0.046 0.000 1.182 1 V CA 0.000 62.325 62.300 0.041 0.000 1.235 1 V CB 0.000 31.832 31.823 0.016 0.000 1.184 2 V N 3.365 123.309 119.914 0.049 0.000 2.686 2 V HA 0.691 4.810 4.120 -0.002 0.000 0.295 2 V C 1.427 177.550 176.094 0.048 0.000 1.057 2 V CA 1.046 63.374 62.300 0.048 0.000 1.012 2 V CB 1.415 33.266 31.823 0.046 0.000 1.006 2 V HN 1.590 nan 8.190 nan 0.000 0.477 3 G N 3.271 112.100 108.800 0.048 0.000 2.203 3 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.263 3 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.263 3 G C 0.543 175.481 174.900 0.063 0.000 1.012 3 G CA 0.247 45.379 45.100 0.053 0.000 0.749 3 G HN 1.332 nan 8.290 nan 0.000 0.512 4 G N -1.023 107.814 108.800 0.061 0.000 2.588 4 G HA2 0.760 4.719 3.960 -0.002 0.000 0.281 4 G HA3 0.760 4.719 3.960 -0.002 0.000 0.281 4 G C 0.334 175.280 174.900 0.076 0.000 1.236 4 G CA 0.643 45.786 45.100 0.072 0.000 0.969 4 G HN 1.385 nan 8.290 nan 0.000 0.504 5 T N -2.380 112.228 114.554 0.091 0.000 2.908 5 T HA 0.566 4.915 4.350 -0.002 0.000 0.290 5 T C -0.236 174.513 174.700 0.082 0.000 1.034 5 T CA -0.739 61.413 62.100 0.086 0.000 1.010 5 T CB 1.990 70.918 68.868 0.101 0.000 1.068 5 T HN 0.749 nan 8.240 nan 0.000 0.481 6 E N 1.783 122.031 120.200 0.079 0.000 2.360 6 E HA 0.519 4.868 4.350 -0.002 0.000 0.269 6 E C 0.072 176.746 176.600 0.123 0.000 1.022 6 E CA -0.714 55.743 56.400 0.096 0.000 0.887 6 E CB 0.456 30.215 29.700 0.097 0.000 0.990 6 E HN 0.914 nan 8.360 nan 0.000 0.426 7 A N 3.989 126.904 122.820 0.158 0.000 2.351 7 A HA 0.160 4.479 4.320 -0.002 0.000 0.257 7 A C 0.163 177.800 177.584 0.087 0.000 1.087 7 A CA -0.635 51.499 52.037 0.162 0.000 0.798 7 A CB 0.525 19.698 19.000 0.288 0.000 1.033 7 A HN 0.762 nan 8.150 nan 0.000 0.488 8 Q N -0.120 119.650 119.800 -0.050 0.000 2.454 8 Q HA 0.075 4.414 4.340 -0.002 0.000 0.247 8 Q C 1.009 176.893 176.000 -0.194 0.000 1.028 8 Q CA 0.063 55.784 55.803 -0.138 0.000 0.910 8 Q CB 0.542 29.171 28.738 -0.182 0.000 1.276 8 Q HN 0.787 nan 8.270 nan 0.000 0.489 9 R N 1.160 121.505 120.500 -0.257 0.000 2.115 9 R HA -0.128 4.211 4.340 -0.002 0.000 0.230 9 R C 1.069 177.357 176.300 -0.020 0.000 1.111 9 R CA 1.469 57.422 56.100 -0.245 0.000 0.976 9 R CB -0.043 30.206 30.300 -0.084 0.000 0.870 9 R HN 0.554 nan 8.270 nan 0.000 0.445 10 N N -0.262 118.373 118.700 -0.109 0.000 2.235 10 N HA 0.015 4.754 4.740 -0.002 0.000 0.209 10 N C 0.561 175.879 175.510 -0.320 0.000 1.122 10 N CA 0.048 52.993 53.050 -0.175 0.000 0.845 10 N CB 0.406 38.722 38.487 -0.285 0.000 1.004 10 N HN -0.094 nan 8.380 nan 0.000 0.499 11 S N -0.797 114.632 115.700 -0.452 0.000 2.428 11 S HA -0.010 4.459 4.470 -0.002 0.000 0.230 11 S C -0.077 173.838 174.600 -1.141 0.000 1.014 11 S CA 0.480 58.143 58.200 -0.896 0.000 0.957 11 S CB -0.396 62.009 63.200 -1.326 0.000 0.784 11 S HN 0.620 nan 8.310 nan 0.000 0.499 12 W N 1.442 122.617 121.300 -0.209 0.000 1.290 12 W HA 0.366 5.025 4.660 -0.002 0.000 0.304 12 W C -2.357 174.126 176.519 -0.059 0.000 0.858 12 W CA -1.407 55.791 57.345 -0.245 0.000 1.894 12 W CB 0.736 30.025 29.460 -0.286 0.000 1.934 12 W HN 0.052 nan 8.180 nan 0.000 0.472 13 P HA -0.120 nan 4.420 nan 0.000 0.233 13 P C 1.392 178.783 177.300 0.152 0.000 1.167 13 P CA 1.293 64.458 63.100 0.109 0.000 0.770 13 P CB 0.213 31.931 31.700 0.030 0.000 0.837 14 S N -1.780 114.033 115.700 0.189 0.000 2.527 14 S HA -0.028 4.441 4.470 -0.002 0.000 0.222 14 S C 1.153 175.880 174.600 0.212 0.000 0.985 14 S CA -0.177 58.138 58.200 0.192 0.000 0.921 14 S CB -0.803 62.515 63.200 0.196 0.000 0.772 14 S HN 0.060 nan 8.310 nan 0.000 0.529 15 Q N 2.011 121.965 119.800 0.257 0.000 2.263 15 Q HA 0.362 4.701 4.340 -0.002 0.000 0.289 15 Q C -0.432 175.742 176.000 0.290 0.000 1.061 15 Q CA 0.086 56.038 55.803 0.249 0.000 0.927 15 Q CB 0.100 28.960 28.738 0.203 0.000 1.154 15 Q HN 0.615 nan 8.270 nan 0.000 0.378 16 I N -0.087 120.664 120.570 0.302 0.000 2.892 16 I HA 0.684 4.853 4.170 -0.002 0.000 0.306 16 I C -0.846 175.525 176.117 0.423 0.000 1.078 16 I CA -0.756 60.721 61.300 0.295 0.000 1.032 16 I CB 2.419 40.511 38.000 0.154 0.000 1.229 16 I HN 0.427 nan 8.210 nan 0.000 0.435 17 S N 4.172 120.007 115.700 0.225 0.000 2.433 17 S HA 0.709 5.178 4.470 -0.002 0.000 0.310 17 S C -0.918 173.725 174.600 0.072 0.000 1.097 17 S CA -0.557 57.749 58.200 0.177 0.000 1.103 17 S CB 0.648 63.709 63.200 -0.232 0.000 0.992 17 S HN 0.767 nan 8.310 nan 0.000 0.469 18 L N 5.429 126.669 121.223 0.029 0.000 2.282 18 L HA 0.581 4.920 4.340 -0.002 0.000 0.288 18 L C -0.500 176.388 176.870 0.031 0.000 1.033 18 L CA 0.363 55.206 54.840 0.004 0.000 0.807 18 L CB 1.235 43.265 42.059 -0.048 0.000 1.209 18 L HN 0.796 nan 8.230 nan 0.000 0.423 19 Q N 3.855 123.756 119.800 0.169 0.000 2.433 19 Q HA 0.504 4.843 4.340 -0.002 0.000 0.279 19 Q C -1.657 174.700 176.000 0.595 0.000 1.105 19 Q CA -0.769 55.209 55.803 0.291 0.000 0.815 19 Q CB 2.529 31.350 28.738 0.139 0.000 1.403 19 Q HN 0.618 nan 8.270 nan 0.000 0.435 20 Y N -2.017 118.504 120.300 0.369 0.000 2.549 20 Y HA 0.575 5.123 4.550 -0.002 0.000 0.339 20 Y C -0.574 175.431 175.900 0.175 0.000 1.053 20 Y CA -1.735 56.522 58.100 0.260 0.000 1.105 20 Y CB 0.960 39.342 38.460 -0.131 0.000 1.258 20 Y HN 0.506 nan 8.280 nan 0.000 0.478 21 R N 1.496 121.786 120.500 -0.350 0.000 2.446 21 R HA 0.208 4.547 4.340 -0.002 0.000 0.314 21 R C 0.316 176.254 176.300 -0.604 0.000 1.003 21 R CA 0.947 56.502 56.100 -0.909 0.000 1.018 21 R CB 0.250 29.956 30.300 -0.990 0.000 0.945 21 R HN 1.039 nan 8.270 nan 0.000 0.419 22 S N 1.848 117.170 115.700 -0.631 0.000 2.631 22 S HA 0.248 4.717 4.470 -0.002 0.000 0.246 22 S C 0.383 174.823 174.600 -0.267 0.000 1.068 22 S CA 0.156 58.077 58.200 -0.464 0.000 0.995 22 S CB 1.115 64.027 63.200 -0.479 0.000 0.944 22 S HN 0.814 nan 8.310 nan 0.000 0.529 23 G N 1.331 109.946 108.800 -0.309 0.000 3.393 23 G HA2 0.363 4.322 3.960 -0.002 0.000 0.676 23 G HA3 0.363 4.322 3.960 -0.002 0.000 0.676 23 G C 0.317 175.101 174.900 -0.193 0.000 1.224 23 G CA 0.162 45.096 45.100 -0.275 0.000 1.109 23 G HN 1.681 nan 8.290 nan 0.000 0.519 24 S N -1.221 114.353 115.700 -0.211 0.000 2.194 24 S HA -0.271 4.198 4.470 -0.002 0.000 0.225 24 S C 1.541 175.999 174.600 -0.236 0.000 1.176 24 S CA 2.812 60.891 58.200 -0.202 0.000 1.694 24 S CB -2.011 61.109 63.200 -0.133 0.000 2.249 24 S HN 2.738 nan 8.310 nan 0.000 0.601 25 S N -0.523 115.012 115.700 -0.274 0.000 3.516 25 S HA 0.864 5.333 4.470 -0.002 0.000 0.288 25 S C -0.897 173.462 174.600 -0.401 0.000 1.051 25 S CA -0.685 57.355 58.200 -0.267 0.000 1.109 25 S CB 0.302 63.440 63.200 -0.104 0.000 1.338 25 S HN 0.731 nan 8.310 nan 0.000 0.743 26 W N -0.209 120.990 121.300 -0.169 0.000 2.962 26 W HA 0.786 5.446 4.660 0.000 0.000 0.341 26 W C -0.781 175.604 176.519 -0.223 0.000 1.155 26 W CA -0.616 56.594 57.345 -0.225 0.000 1.165 26 W CB 2.115 31.490 29.460 -0.142 0.000 1.435 26 W HN 0.918 nan 8.180 nan 0.000 0.546 27 A N 1.203 124.012 122.820 -0.018 0.000 2.385 27 A HA 0.436 4.755 4.320 -0.002 0.000 0.290 27 A C -1.500 176.174 177.584 0.149 0.000 1.094 27 A CA -0.793 51.212 52.037 -0.053 0.000 0.729 27 A CB 0.316 19.086 19.000 -0.383 0.000 1.194 27 A HN 0.732 nan 8.150 nan 0.000 0.442 28 H N 2.225 121.350 119.070 0.092 0.000 3.125 28 H HA 0.175 4.730 4.556 -0.002 0.000 0.310 28 H C 1.364 176.858 175.328 0.276 0.000 0.980 28 H CA 1.844 57.967 56.048 0.125 0.000 1.422 28 H CB 0.837 30.606 29.762 0.011 0.000 1.432 28 H HN 0.631 nan 8.280 nan 0.000 0.577 29 T N 0.483 114.961 114.554 -0.127 0.000 2.955 29 T HA 0.267 4.616 4.350 -0.002 0.000 0.251 29 T C 0.368 174.949 174.700 -0.199 0.000 1.002 29 T CA 0.189 62.277 62.100 -0.019 0.000 0.970 29 T CB -0.050 68.875 68.868 0.095 0.000 1.091 29 T HN 0.462 nan 8.240 nan 0.000 0.495 30 c N -0.211 118.122 118.600 -0.446 0.000 3.314 30 c HA 0.843 5.412 4.570 -0.002 0.000 0.344 30 c C 0.726 174.781 174.090 -0.060 0.000 1.461 30 c CA -0.889 55.343 56.329 -0.162 0.000 1.249 30 c CB 1.227 43.663 42.510 -0.124 0.000 1.632 30 c HN 0.643 nan 8.230 nan 0.000 0.452 31 G N -0.634 108.257 108.800 0.152 0.000 2.552 31 G HA2 0.795 4.754 3.960 -0.002 0.000 0.318 31 G HA3 0.795 4.754 3.960 -0.002 0.000 0.318 31 G C -0.451 174.513 174.900 0.105 0.000 1.240 31 G CA 0.153 45.419 45.100 0.276 0.000 1.002 31 G HN 1.452 nan 8.290 nan 0.000 0.493 32 G N -2.134 106.742 108.800 0.127 0.000 2.576 32 G HA2 0.540 4.499 3.960 -0.002 0.000 0.290 32 G HA3 0.540 4.499 3.960 -0.002 0.000 0.290 32 G C -1.420 173.540 174.900 0.099 0.000 1.442 32 G CA -0.368 44.774 45.100 0.071 0.000 0.792 32 G HN 0.678 nan 8.290 nan 0.000 0.491 33 T N 0.766 115.367 114.554 0.079 0.000 2.848 33 T HA 0.420 4.769 4.350 -0.002 0.000 0.285 33 T C -0.375 174.388 174.700 0.104 0.000 0.995 33 T CA -0.400 61.760 62.100 0.100 0.000 0.970 33 T CB 1.654 70.564 68.868 0.070 0.000 0.976 33 T HN 0.618 nan 8.240 nan 0.000 0.441 34 L N 5.393 126.686 121.223 0.117 0.000 2.615 34 L HA 0.217 4.556 4.340 -0.002 0.000 0.271 34 L C 0.816 177.752 176.870 0.111 0.000 1.183 34 L CA 0.671 55.579 54.840 0.113 0.000 0.933 34 L CB -0.272 41.852 42.059 0.107 0.000 1.199 34 L HN 0.781 nan 8.230 nan 0.000 0.487 35 I N 0.926 121.568 120.570 0.121 0.000 4.471 35 I HA 0.406 4.575 4.170 -0.002 0.000 0.326 35 I C 0.668 176.852 176.117 0.110 0.000 1.300 35 I CA -0.207 61.151 61.300 0.097 0.000 1.237 35 I CB 0.029 38.069 38.000 0.067 0.000 1.195 35 I HN 0.397 nan 8.210 nan 0.000 0.427 36 R N 1.430 122.037 120.500 0.178 0.000 2.846 36 R HA 0.377 4.716 4.340 -0.002 0.000 0.263 36 R C -0.198 176.194 176.300 0.153 0.000 1.080 36 R CA -0.469 55.742 56.100 0.185 0.000 0.961 36 R CB 0.715 31.198 30.300 0.305 0.000 1.231 36 R HN 0.155 nan 8.270 nan 0.000 0.465 37 Q N 0.662 120.530 119.800 0.113 0.000 2.444 37 Q HA 0.033 4.372 4.340 -0.002 0.000 0.206 37 Q C 0.260 176.273 176.000 0.021 0.000 0.948 37 Q CA 0.776 56.615 55.803 0.061 0.000 0.946 37 Q CB -0.011 28.752 28.738 0.042 0.000 1.027 37 Q HN 0.453 nan 8.270 nan 0.000 0.513 38 N N -1.010 117.691 118.700 0.002 0.000 2.217 38 N HA 0.094 4.833 4.740 -0.002 0.000 0.239 38 N C -1.549 173.713 175.510 -0.413 0.000 1.330 38 N CA -0.310 52.628 53.050 -0.186 0.000 0.838 38 N CB -0.066 38.267 38.487 -0.256 0.000 1.287 38 N HN 0.174 nan 8.380 nan 0.000 0.498 39 W N 0.602 121.896 121.300 -0.009 0.000 3.259 39 W HA 0.597 5.256 4.660 -0.002 0.000 0.331 39 W C -0.948 175.566 176.519 -0.008 0.000 1.144 39 W CA -0.988 56.347 57.345 -0.017 0.000 1.227 39 W CB 1.887 31.328 29.460 -0.031 0.000 1.371 39 W HN -0.068 nan 8.180 nan 0.000 0.491 40 V N 4.213 124.294 119.914 0.279 0.000 2.876 40 V HA 0.702 4.821 4.120 -0.002 0.000 0.312 40 V C -1.144 175.045 176.094 0.159 0.000 1.085 40 V CA -1.289 61.116 62.300 0.174 0.000 0.945 40 V CB 1.943 33.823 31.823 0.095 0.000 1.017 40 V HN 0.621 nan 8.190 nan 0.000 0.428 41 M N 5.393 125.055 119.600 0.104 0.000 2.129 41 M HA 0.655 5.134 4.480 -0.002 0.000 0.348 41 M C -0.381 175.931 176.300 0.020 0.000 1.116 41 M CA 0.243 55.584 55.300 0.069 0.000 1.022 41 M CB 1.177 33.814 32.600 0.062 0.000 1.599 41 M HN 1.086 nan 8.290 nan 0.000 0.449 42 T N 2.762 117.300 114.554 -0.026 0.000 2.618 42 T HA 0.815 5.164 4.350 -0.002 0.000 0.293 42 T C -1.514 173.075 174.700 -0.185 0.000 1.093 42 T CA -0.424 61.616 62.100 -0.099 0.000 1.061 42 T CB 1.354 70.144 68.868 -0.130 0.000 1.498 42 T HN 0.784 nan 8.240 nan 0.000 0.494 43 A N 0.463 123.102 122.820 -0.302 0.000 2.310 43 A HA 0.730 5.049 4.320 -0.002 0.000 0.299 43 A C 1.494 178.733 177.584 -0.574 0.000 1.147 43 A CA 0.210 51.983 52.037 -0.439 0.000 0.818 43 A CB 0.347 18.983 19.000 -0.606 0.000 1.096 43 A HN 1.225 nan 8.150 nan 0.000 0.495 44 A N 1.182 123.584 122.820 -0.697 0.000 1.978 44 A HA -0.181 4.138 4.320 -0.002 0.000 0.220 44 A C 1.679 178.738 177.584 -0.874 0.000 1.170 44 A CA 1.843 53.351 52.037 -0.882 0.000 0.636 44 A CB -0.971 17.019 19.000 -1.683 0.000 0.810 44 A HN 1.065 nan 8.150 nan 0.000 0.448 45 H N -2.515 116.052 119.070 -0.839 0.000 2.547 45 H HA 0.056 4.611 4.556 -0.002 0.000 0.266 45 H C 1.426 176.659 175.328 -0.159 0.000 0.988 45 H CA 0.948 56.796 56.048 -0.332 0.000 1.147 45 H CB -0.593 29.153 29.762 -0.028 0.000 1.365 45 H HN 0.437 nan 8.280 nan 0.000 0.589 46 c N 1.333 119.607 118.600 -0.543 0.000 2.563 46 c HA 0.065 4.634 4.570 -0.002 0.000 0.268 46 c C 2.150 176.073 174.090 -0.279 0.000 1.365 46 c CA 0.391 56.522 56.329 -0.330 0.000 1.754 46 c CB -0.447 41.837 42.510 -0.377 0.000 1.932 46 c HN 0.630 nan 8.230 nan 0.000 0.536 47 V N -2.632 117.084 119.914 -0.330 0.000 3.043 47 V HA 0.305 4.424 4.120 -0.002 0.000 0.357 47 V C 0.605 176.700 176.094 0.002 0.000 1.372 47 V CA 0.462 62.579 62.300 -0.305 0.000 1.214 47 V CB -0.653 30.884 31.823 -0.477 0.000 1.224 47 V HN 0.122 nan 8.190 nan 0.000 0.507 48 D N 2.665 123.114 120.400 0.081 0.000 2.392 48 D HA 0.027 4.666 4.640 -0.002 0.000 0.228 48 D C 0.911 177.324 176.300 0.187 0.000 1.003 48 D CA 0.711 54.822 54.000 0.185 0.000 0.917 48 D CB 0.226 41.185 40.800 0.264 0.000 0.890 48 D HN 0.716 nan 8.370 nan 0.000 0.532 49 R N 0.157 120.778 120.500 0.202 0.000 2.725 49 R HA 0.370 4.709 4.340 -0.002 0.000 0.277 49 R C -0.709 175.683 176.300 0.153 0.000 0.987 49 R CA -0.771 55.427 56.100 0.164 0.000 0.901 49 R CB 1.302 31.700 30.300 0.165 0.000 1.207 49 R HN -0.139 nan 8.270 nan 0.000 0.463 50 E N 4.143 124.392 120.200 0.081 0.000 1.941 50 E HA 0.275 4.624 4.350 -0.002 0.000 0.275 50 E C -0.301 176.285 176.600 -0.024 0.000 1.113 50 E CA -0.106 56.326 56.400 0.053 0.000 0.878 50 E CB 0.468 30.192 29.700 0.040 0.000 1.070 50 E HN 0.382 nan 8.360 nan 0.000 0.399 51 L N 0.648 121.800 121.223 -0.117 0.000 2.359 51 L HA 0.441 4.780 4.340 -0.002 0.000 0.256 51 L C 0.148 176.779 176.870 -0.399 0.000 1.026 51 L CA -1.154 53.508 54.840 -0.296 0.000 0.828 51 L CB 1.936 43.687 42.059 -0.514 0.000 1.406 51 L HN 0.072 nan 8.230 nan 0.000 0.413 52 T N 0.777 115.147 114.554 -0.306 0.000 2.817 52 T HA 0.533 4.882 4.350 -0.002 0.000 0.293 52 T C -0.720 173.893 174.700 -0.146 0.000 0.964 52 T CA 0.028 62.030 62.100 -0.163 0.000 1.085 52 T CB 0.172 69.025 68.868 -0.025 0.000 0.921 52 T HN 0.084 nan 8.240 nan 0.000 0.502 53 F N 2.742 122.867 119.950 0.292 0.000 2.450 53 F HA 0.623 5.149 4.527 -0.001 0.000 0.332 53 F C 0.754 176.652 175.800 0.163 0.000 1.093 53 F CA -1.179 56.982 58.000 0.268 0.000 1.003 53 F CB 1.532 40.612 39.000 0.133 0.000 1.151 53 F HN 0.475 nan 8.300 nan 0.000 0.474 54 R N 1.228 121.822 120.500 0.158 0.000 2.837 54 R HA 0.886 5.225 4.340 -0.002 0.000 0.271 54 R C -1.996 174.246 176.300 -0.097 0.000 0.993 54 R CA -1.000 54.995 56.100 -0.176 0.000 0.931 54 R CB 1.980 31.854 30.300 -0.710 0.000 1.206 54 R HN 0.545 nan 8.270 nan 0.000 0.474 55 V N 0.551 120.410 119.914 -0.092 0.000 2.715 55 V HA 0.716 4.835 4.120 -0.002 0.000 0.310 55 V C -1.119 174.923 176.094 -0.088 0.000 1.054 55 V CA -0.644 61.619 62.300 -0.062 0.000 0.928 55 V CB 1.805 33.618 31.823 -0.017 0.000 1.007 55 V HN 0.647 nan 8.190 nan 0.000 0.437 56 V N 7.398 127.254 119.914 -0.095 0.000 2.376 56 V HA 0.723 4.842 4.120 -0.002 0.000 0.287 56 V C -0.303 175.722 176.094 -0.115 0.000 1.015 56 V CA 0.172 62.359 62.300 -0.188 0.000 0.834 56 V CB 1.580 33.230 31.823 -0.289 0.000 1.001 56 V HN 1.550 nan 8.190 nan 0.000 0.428 57 V N 4.354 124.188 119.914 -0.133 0.000 2.713 57 V HA 0.975 5.094 4.120 -0.002 0.000 0.307 57 V C 1.075 177.126 176.094 -0.071 0.000 1.052 57 V CA 0.344 62.622 62.300 -0.037 0.000 0.967 57 V CB 1.068 32.890 31.823 -0.001 0.000 1.019 57 V HN 2.242 nan 8.190 nan 0.000 0.459 58 G N 1.948 110.771 108.800 0.039 0.000 2.160 58 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.251 58 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.251 58 G C -0.047 174.849 174.900 -0.006 0.000 1.008 58 G CA 0.564 45.677 45.100 0.021 0.000 0.724 58 G HN 1.440 nan 8.290 nan 0.000 0.514 59 E N -0.674 119.581 120.200 0.091 0.000 2.200 59 E HA 0.635 4.984 4.350 -0.002 0.000 0.283 59 E C 0.821 177.670 176.600 0.415 0.000 1.015 59 E CA -0.608 55.874 56.400 0.137 0.000 0.819 59 E CB 0.711 30.412 29.700 0.001 0.000 1.081 59 E HN 0.409 nan 8.360 nan 0.000 0.397 60 H N 3.174 122.393 119.070 0.248 0.000 2.326 60 H HA 0.330 4.885 4.556 -0.001 0.000 0.272 60 H C -0.410 175.154 175.328 0.392 0.000 0.949 60 H CA 0.210 56.440 56.048 0.302 0.000 1.175 60 H CB 0.492 30.337 29.762 0.138 0.000 1.462 60 H HN 0.421 nan 8.280 nan 0.000 0.514 61 N N 0.989 119.720 118.700 0.052 0.000 2.408 61 N HA 0.096 4.835 4.740 -0.002 0.000 0.280 61 N C 0.489 175.962 175.510 -0.061 0.000 1.002 61 N CA -0.082 52.962 53.050 -0.011 0.000 0.907 61 N CB 1.417 39.914 38.487 0.016 0.000 1.161 61 N HN 0.368 nan 8.380 nan 0.000 0.488 62 L N 2.357 123.473 121.223 -0.178 0.000 2.217 62 L HA -0.116 4.223 4.340 -0.002 0.000 0.211 62 L C 1.032 177.837 176.870 -0.109 0.000 1.107 62 L CA 0.629 55.305 54.840 -0.273 0.000 0.783 62 L CB -0.345 41.455 42.059 -0.431 0.000 0.919 62 L HN 0.638 nan 8.230 nan 0.000 0.442 63 N N -1.337 117.326 118.700 -0.062 0.000 2.514 63 N HA 0.162 4.901 4.740 -0.002 0.000 0.299 63 N C -0.694 174.818 175.510 0.003 0.000 1.292 63 N CA -0.596 52.444 53.050 -0.017 0.000 0.963 63 N CB 0.028 38.510 38.487 -0.007 0.000 1.124 63 N HN -0.143 nan 8.380 nan 0.000 0.580 64 Q N -1.381 118.429 119.800 0.015 0.000 3.006 64 Q HA -0.177 4.162 4.340 -0.002 0.000 0.074 64 Q C -1.094 174.924 176.000 0.031 0.000 1.588 64 Q CA 0.465 56.283 55.803 0.025 0.000 0.373 64 Q CB -1.287 27.471 28.738 0.034 0.000 0.606 64 Q HN 0.715 nan 8.270 nan 0.000 0.321 65 N N 2.728 121.448 118.700 0.033 0.000 2.374 65 N HA -0.080 4.659 4.740 -0.002 0.000 0.269 65 N C 0.071 175.593 175.510 0.019 0.000 1.310 65 N CA 0.460 53.529 53.050 0.033 0.000 0.877 65 N CB 0.477 38.983 38.487 0.031 0.000 1.096 65 N HN 0.416 nan 8.380 nan 0.000 0.484 66 D N 2.481 122.883 120.400 0.002 0.000 2.305 66 D HA 0.073 4.712 4.640 -0.002 0.000 0.206 66 D C 1.234 177.491 176.300 -0.070 0.000 0.974 66 D CA 0.912 54.899 54.000 -0.022 0.000 0.871 66 D CB 0.231 41.017 40.800 -0.024 0.000 0.947 66 D HN 0.804 nan 8.370 nan 0.000 0.516 67 G N 0.920 109.684 108.800 -0.061 0.000 2.225 67 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.254 67 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.254 67 G C 1.173 175.988 174.900 -0.142 0.000 0.988 67 G CA 1.096 46.150 45.100 -0.078 0.000 0.625 67 G HN 0.420 nan 8.290 nan 0.000 0.527 68 T N -1.523 112.896 114.554 -0.225 0.000 3.040 68 T HA 0.507 4.856 4.350 -0.002 0.000 0.266 68 T C 0.303 174.868 174.700 -0.225 0.000 1.005 68 T CA 0.598 62.503 62.100 -0.326 0.000 0.906 68 T CB 0.755 69.193 68.868 -0.717 0.000 1.082 68 T HN 0.353 nan 8.240 nan 0.000 0.531 69 E N 3.292 123.369 120.200 -0.206 0.000 2.313 69 E HA 0.376 4.725 4.350 -0.002 0.000 0.276 69 E C 0.076 176.476 176.600 -0.333 0.000 1.031 69 E CA -0.460 55.728 56.400 -0.354 0.000 0.857 69 E CB 0.559 29.933 29.700 -0.543 0.000 1.040 69 E HN 0.551 nan 8.360 nan 0.000 0.408 70 Q N 2.259 121.830 119.800 -0.383 0.000 2.337 70 Q HA 0.379 4.718 4.340 -0.002 0.000 0.270 70 Q C -1.292 174.512 176.000 -0.327 0.000 1.043 70 Q CA -0.850 54.785 55.803 -0.280 0.000 0.794 70 Q CB 1.150 29.838 28.738 -0.083 0.000 1.281 70 Q HN 0.576 nan 8.270 nan 0.000 0.446 71 Y N 1.239 121.489 120.300 -0.083 0.000 2.335 71 Y HA 0.551 5.100 4.550 -0.001 0.000 0.338 71 Y C -0.115 175.713 175.900 -0.120 0.000 0.977 71 Y CA -0.876 57.143 58.100 -0.136 0.000 1.114 71 Y CB 2.351 40.719 38.460 -0.152 0.000 1.182 71 Y HN 0.551 nan 8.280 nan 0.000 0.463 72 V N 0.143 120.071 119.914 0.023 0.000 2.777 72 V HA 0.890 5.009 4.120 -0.002 0.000 0.306 72 V C -0.048 176.020 176.094 -0.044 0.000 1.112 72 V CA -0.926 61.366 62.300 -0.014 0.000 0.917 72 V CB 1.215 33.025 31.823 -0.022 0.000 1.018 72 V HN 0.879 nan 8.190 nan 0.000 0.426 73 G N 2.427 111.210 108.800 -0.029 0.000 2.569 73 G HA2 0.527 4.486 3.960 -0.002 0.000 0.249 73 G HA3 0.527 4.486 3.960 -0.002 0.000 0.249 73 G C -0.454 174.444 174.900 -0.004 0.000 1.216 73 G CA -0.495 44.600 45.100 -0.008 0.000 0.845 73 G HN 1.232 nan 8.290 nan 0.000 0.568 74 V N 1.183 121.123 119.914 0.044 0.000 2.394 74 V HA 0.224 4.343 4.120 -0.002 0.000 0.282 74 V C 1.082 177.192 176.094 0.027 0.000 1.031 74 V CA -0.384 61.933 62.300 0.028 0.000 0.881 74 V CB 1.349 33.231 31.823 0.099 0.000 0.982 74 V HN 0.984 nan 8.190 nan 0.000 0.451 75 Q N 3.241 123.018 119.800 -0.038 0.000 2.302 75 Q HA 0.092 4.431 4.340 -0.002 0.000 0.202 75 Q C 0.444 176.429 176.000 -0.026 0.000 0.936 75 Q CA 0.728 56.506 55.803 -0.043 0.000 0.886 75 Q CB 0.468 29.151 28.738 -0.092 0.000 0.986 75 Q HN 0.562 nan 8.270 nan 0.000 0.487 76 K N 0.570 120.950 120.400 -0.034 0.000 2.592 76 K HA 0.331 4.650 4.320 -0.002 0.000 0.265 76 K C -2.125 174.488 176.600 0.022 0.000 1.006 76 K CA -0.109 56.170 56.287 -0.012 0.000 0.907 76 K CB 0.870 33.324 32.500 -0.076 0.000 1.309 76 K HN 0.149 nan 8.250 nan 0.000 0.452 77 I N 4.795 125.407 120.570 0.070 0.000 2.355 77 I HA 0.389 4.558 4.170 -0.002 0.000 0.288 77 I C -0.524 175.669 176.117 0.127 0.000 0.999 77 I CA -1.338 60.015 61.300 0.087 0.000 1.163 77 I CB 1.852 39.893 38.000 0.068 0.000 1.316 77 I HN 0.230 nan 8.210 nan 0.000 0.454 78 V N 7.485 127.506 119.914 0.178 0.000 2.311 78 V HA 0.282 4.401 4.120 -0.002 0.000 0.275 78 V C 0.252 176.518 176.094 0.287 0.000 1.022 78 V CA -0.669 61.756 62.300 0.209 0.000 0.830 78 V CB 1.409 33.342 31.823 0.182 0.000 1.012 78 V HN 0.391 nan 8.190 nan 0.000 0.452 79 V N 3.788 123.844 119.914 0.237 0.000 2.607 79 V HA 0.224 4.343 4.120 -0.002 0.000 0.289 79 V C 0.480 176.731 176.094 0.260 0.000 1.053 79 V CA -0.634 61.790 62.300 0.206 0.000 0.996 79 V CB 1.054 32.971 31.823 0.157 0.000 0.995 79 V HN 0.927 nan 8.190 nan 0.000 0.476 80 H N 6.803 125.847 119.070 -0.044 0.000 3.167 80 H HA -0.026 4.529 4.556 -0.002 0.000 0.306 80 H C -1.596 173.697 175.328 -0.057 0.000 0.965 80 H CA -0.388 55.462 56.048 -0.331 0.000 1.408 80 H CB 0.896 30.279 29.762 -0.632 0.000 1.406 80 H HN 0.433 nan 8.280 nan 0.000 0.576 81 P HA -0.203 nan 4.420 nan 0.000 0.217 81 P C 0.312 177.656 177.300 0.073 0.000 1.148 81 P CA 1.613 64.659 63.100 -0.089 0.000 0.828 81 P CB 0.063 31.607 31.700 -0.260 0.000 0.783 82 Y N -3.420 116.921 120.300 0.068 0.000 2.511 82 Y HA 0.017 4.566 4.550 -0.002 0.000 0.279 82 Y C 1.434 177.253 175.900 -0.135 0.000 1.157 82 Y CA -1.161 56.793 58.100 -0.243 0.000 1.300 82 Y CB -0.267 37.626 38.460 -0.944 0.000 1.052 82 Y HN 0.022 nan 8.280 nan 0.000 0.529 83 W N 4.208 125.546 121.300 0.063 0.000 2.409 83 W HA -0.119 4.540 4.660 -0.002 0.000 0.338 83 W C -0.637 175.912 176.519 0.051 0.000 1.273 83 W CA 0.568 57.957 57.345 0.073 0.000 1.299 83 W CB 0.400 29.899 29.460 0.066 0.000 1.192 83 W HN 0.155 nan 8.180 nan 0.000 0.565 84 N N 4.182 122.323 118.700 -0.931 0.000 2.461 84 N HA 0.041 4.780 4.740 -0.002 0.000 0.284 84 N C 0.542 175.266 175.510 -1.311 0.000 1.049 84 N CA -0.061 52.465 53.050 -0.874 0.000 0.889 84 N CB 1.509 39.745 38.487 -0.419 0.000 1.365 84 N HN 0.456 nan 8.380 nan 0.000 0.499 85 T N 1.396 115.330 114.554 -1.033 0.000 2.721 85 T HA -0.181 4.168 4.350 -0.002 0.000 0.268 85 T C 0.660 175.154 174.700 -0.344 0.000 1.038 85 T CA 1.895 63.696 62.100 -0.498 0.000 1.145 85 T CB -0.275 68.585 68.868 -0.012 0.000 0.858 85 T HN 0.576 nan 8.240 nan 0.000 0.459 86 D N 0.483 120.692 120.400 -0.319 0.000 2.309 86 D HA -0.043 4.596 4.640 -0.002 0.000 0.212 86 D C 0.542 176.698 176.300 -0.241 0.000 0.968 86 D CA 0.860 54.725 54.000 -0.224 0.000 0.882 86 D CB -0.067 40.633 40.800 -0.167 0.000 0.918 86 D HN 0.424 nan 8.370 nan 0.000 0.503 87 D N -0.090 120.093 120.400 -0.361 0.000 2.552 87 D HA 0.034 4.673 4.640 -0.002 0.000 0.285 87 D C 1.489 177.601 176.300 -0.314 0.000 1.206 87 D CA -0.263 53.557 54.000 -0.300 0.000 0.826 87 D CB 0.766 41.411 40.800 -0.259 0.000 1.179 87 D HN -0.187 nan 8.370 nan 0.000 0.508 88 V N 0.191 119.960 119.914 -0.241 0.000 2.688 88 V HA -0.132 3.987 4.120 -0.002 0.000 0.256 88 V C 1.992 177.960 176.094 -0.209 0.000 1.084 88 V CA 1.823 64.070 62.300 -0.088 0.000 1.103 88 V CB -0.978 30.754 31.823 -0.152 0.000 0.688 88 V HN 0.369 nan 8.190 nan 0.000 0.480 89 A N 0.111 122.725 122.820 -0.343 0.000 2.169 89 A HA 0.499 4.818 4.320 -0.002 0.000 0.212 89 A C 2.344 179.863 177.584 -0.109 0.000 1.153 89 A CA 1.076 52.921 52.037 -0.320 0.000 0.756 89 A CB -0.542 18.233 19.000 -0.375 0.000 0.813 89 A HN 0.807 nan 8.150 nan 0.000 0.471 90 A N -0.749 122.024 122.820 -0.079 0.000 2.024 90 A HA 0.361 4.680 4.320 -0.002 0.000 0.220 90 A C 1.786 179.402 177.584 0.054 0.000 1.164 90 A CA 1.823 53.861 52.037 0.001 0.000 0.643 90 A CB -0.954 18.052 19.000 0.010 0.000 0.806 90 A HN 2.062 nan 8.150 nan 0.000 0.451 91 G N -2.721 106.145 108.800 0.109 0.000 2.545 91 G HA2 -0.057 3.902 3.960 -0.002 0.000 0.216 91 G HA3 -0.057 3.902 3.960 -0.002 0.000 0.216 91 G C 0.186 175.251 174.900 0.275 0.000 1.314 91 G CA 0.066 45.221 45.100 0.092 0.000 0.906 91 G HN 1.263 nan 8.290 nan 0.000 0.563 92 Y N -1.481 118.852 120.300 0.054 0.000 4.272 92 Y HA -0.148 4.401 4.550 -0.002 0.000 0.232 92 Y C 0.706 176.537 175.900 -0.115 0.000 1.149 92 Y CA 1.120 59.129 58.100 -0.152 0.000 1.961 92 Y CB -1.796 36.575 38.460 -0.149 0.000 1.611 92 Y HN 0.859 nan 8.280 nan 0.000 0.682 93 D N 1.724 122.097 120.400 -0.044 0.000 2.494 93 D HA 0.546 5.185 4.640 -0.002 0.000 0.217 93 D C -0.266 175.798 176.300 -0.392 0.000 1.153 93 D CA 0.111 53.967 54.000 -0.241 0.000 0.954 93 D CB -0.073 40.703 40.800 -0.040 0.000 1.034 93 D HN 0.434 nan 8.370 nan 0.000 0.518 94 I N 1.618 121.925 120.570 -0.439 0.000 2.743 94 I HA 0.640 4.809 4.170 -0.002 0.000 0.292 94 I C -1.922 174.083 176.117 -0.187 0.000 1.343 94 I CA -0.506 60.582 61.300 -0.353 0.000 1.038 94 I CB 1.651 39.353 38.000 -0.497 0.000 1.311 94 I HN 0.368 nan 8.210 nan 0.000 0.426 95 A N 7.447 130.245 122.820 -0.037 0.000 2.549 95 A HA 0.823 5.142 4.320 -0.002 0.000 0.297 95 A C -1.993 175.690 177.584 0.165 0.000 1.061 95 A CA -0.543 51.565 52.037 0.119 0.000 0.690 95 A CB 1.718 20.693 19.000 -0.042 0.000 1.287 95 A HN 0.603 nan 8.150 nan 0.000 0.402 96 L N 1.312 122.673 121.223 0.230 0.000 2.334 96 L HA 0.706 5.045 4.340 -0.002 0.000 0.273 96 L C -0.940 176.104 176.870 0.291 0.000 1.013 96 L CA -0.662 54.312 54.840 0.223 0.000 0.816 96 L CB 1.663 43.779 42.059 0.095 0.000 1.278 96 L HN 0.588 nan 8.230 nan 0.000 0.431 97 L N 2.517 123.933 121.223 0.322 0.000 2.441 97 L HA 0.497 4.836 4.340 -0.002 0.000 0.270 97 L C -0.377 176.480 176.870 -0.022 0.000 0.973 97 L CA -0.505 54.405 54.840 0.117 0.000 0.842 97 L CB 2.162 44.229 42.059 0.014 0.000 1.239 97 L HN 0.575 nan 8.230 nan 0.000 0.406 98 R N 2.907 123.165 120.500 -0.403 0.000 2.296 98 R HA 0.396 4.735 4.340 -0.002 0.000 0.323 98 R C -0.599 175.448 176.300 -0.422 0.000 1.067 98 R CA -0.635 54.950 56.100 -0.857 0.000 0.946 98 R CB 0.498 30.128 30.300 -1.116 0.000 0.991 98 R HN 0.368 nan 8.270 nan 0.000 0.448 99 L N 3.475 124.463 121.223 -0.392 0.000 2.439 99 L HA 0.225 4.564 4.340 -0.002 0.000 0.261 99 L C 1.424 178.183 176.870 -0.186 0.000 1.153 99 L CA 0.384 55.099 54.840 -0.208 0.000 0.808 99 L CB 0.604 42.570 42.059 -0.155 0.000 1.126 99 L HN 0.824 nan 8.230 nan 0.000 0.460 100 A N 1.157 123.910 122.820 -0.112 0.000 2.015 100 A HA -0.034 4.285 4.320 -0.002 0.000 0.219 100 A C 0.907 178.444 177.584 -0.079 0.000 1.163 100 A CA 1.117 53.102 52.037 -0.086 0.000 0.646 100 A CB -0.009 18.964 19.000 -0.045 0.000 0.806 100 A HN 0.727 nan 8.150 nan 0.000 0.448 101 Q N -0.971 118.785 119.800 -0.074 0.000 2.534 101 Q HA 0.376 4.715 4.340 -0.002 0.000 0.290 101 Q C -1.461 174.502 176.000 -0.062 0.000 0.991 101 Q CA -0.474 55.293 55.803 -0.059 0.000 0.783 101 Q CB 2.108 30.827 28.738 -0.032 0.000 1.470 101 Q HN 0.283 nan 8.270 nan 0.000 0.406 102 S N 0.683 116.355 115.700 -0.047 0.000 2.505 102 S HA 0.216 4.685 4.470 -0.002 0.000 0.276 102 S C 0.392 174.983 174.600 -0.013 0.000 1.274 102 S CA -0.583 57.598 58.200 -0.031 0.000 1.053 102 S CB 0.824 64.016 63.200 -0.013 0.000 0.919 102 S HN 0.412 nan 8.310 nan 0.000 0.490 103 V N 3.622 123.531 119.914 -0.008 0.000 3.061 103 V HA -0.008 4.111 4.120 -0.002 0.000 0.306 103 V C 0.914 177.016 176.094 0.013 0.000 1.118 103 V CA 0.332 62.634 62.300 0.003 0.000 1.231 103 V CB 0.329 32.156 31.823 0.006 0.000 0.956 103 V HN 0.992 nan 8.190 nan 0.000 0.499 104 T N 6.245 120.809 114.554 0.016 0.000 2.889 104 T HA 0.564 4.912 4.350 -0.002 0.000 0.291 104 T C -0.220 174.500 174.700 0.032 0.000 0.995 104 T CA -0.451 61.662 62.100 0.023 0.000 1.092 104 T CB 0.648 69.529 68.868 0.022 0.000 0.954 104 T HN 0.382 nan 8.240 nan 0.000 0.506 105 L N 3.334 124.575 121.223 0.031 0.000 2.343 105 L HA 0.614 4.953 4.340 -0.002 0.000 0.275 105 L C 0.509 177.399 176.870 0.032 0.000 1.056 105 L CA -0.853 54.008 54.840 0.035 0.000 0.804 105 L CB 0.737 42.813 42.059 0.029 0.000 1.203 105 L HN 0.837 nan 8.230 nan 0.000 0.440 106 N N -1.132 117.590 118.700 0.037 0.000 3.633 106 N HA 0.138 4.877 4.740 -0.002 0.000 0.344 106 N C 0.246 175.727 175.510 -0.049 0.000 1.627 106 N CA -0.109 52.953 53.050 0.020 0.000 0.754 106 N CB 0.278 38.814 38.487 0.083 0.000 2.450 106 N HN 0.354 nan 8.380 nan 0.000 0.592 107 S N -2.209 113.387 115.700 -0.173 0.000 2.496 107 S HA 0.084 4.553 4.470 -0.002 0.000 0.224 107 S C 0.493 174.819 174.600 -0.456 0.000 0.996 107 S CA 0.303 58.265 58.200 -0.397 0.000 0.927 107 S CB -0.677 62.182 63.200 -0.568 0.000 0.774 107 S HN 0.525 nan 8.310 nan 0.000 0.524 108 Y N 1.109 121.395 120.300 -0.024 0.000 2.481 108 Y HA 0.472 5.021 4.550 -0.001 0.000 0.258 108 Y C 0.358 176.267 175.900 0.015 0.000 1.103 108 Y CA -0.538 57.556 58.100 -0.010 0.000 1.287 108 Y CB 0.477 38.934 38.460 -0.006 0.000 1.108 108 Y HN 0.105 nan 8.280 nan 0.000 0.529 109 V N 1.991 122.002 119.914 0.162 0.000 2.326 109 V HA 0.460 4.579 4.120 -0.002 0.000 0.281 109 V C -0.513 175.624 176.094 0.072 0.000 1.015 109 V CA -0.642 61.724 62.300 0.110 0.000 0.823 109 V CB 1.081 32.960 31.823 0.093 0.000 1.009 109 V HN 0.005 nan 8.190 nan 0.000 0.436 110 Q N 2.885 122.730 119.800 0.074 0.000 2.456 110 Q HA 0.621 4.960 4.340 -0.002 0.000 0.284 110 Q C -0.917 175.128 176.000 0.075 0.000 1.061 110 Q CA -0.728 55.109 55.803 0.058 0.000 0.799 110 Q CB 3.080 31.840 28.738 0.036 0.000 1.445 110 Q HN 0.661 nan 8.270 nan 0.000 0.411 111 L N 0.695 121.960 121.223 0.069 0.000 2.397 111 L HA 0.410 4.749 4.340 -0.002 0.000 0.271 111 L C 1.102 178.029 176.870 0.095 0.000 1.148 111 L CA -0.551 54.337 54.840 0.081 0.000 0.825 111 L CB 0.361 42.461 42.059 0.068 0.000 1.117 111 L HN 0.649 nan 8.230 nan 0.000 0.456 112 G N 2.314 111.179 108.800 0.108 0.000 2.313 112 G HA2 0.327 4.286 3.960 -0.002 0.000 0.250 112 G HA3 0.327 4.286 3.960 -0.002 0.000 0.250 112 G C -0.035 174.925 174.900 0.100 0.000 1.281 112 G CA -0.491 44.684 45.100 0.124 0.000 0.917 112 G HN 0.403 nan 8.290 nan 0.000 0.501 113 V N 3.528 123.512 119.914 0.118 0.000 2.488 113 V HA 0.266 4.385 4.120 -0.002 0.000 0.277 113 V C 0.693 176.818 176.094 0.051 0.000 1.046 113 V CA -0.679 61.671 62.300 0.084 0.000 0.986 113 V CB 0.810 32.687 31.823 0.090 0.000 0.989 113 V HN 0.473 nan 8.190 nan 0.000 0.475 114 L N 5.907 127.136 121.223 0.011 0.000 2.325 114 L HA 0.487 4.826 4.340 -0.002 0.000 0.279 114 L C -1.973 174.848 176.870 -0.081 0.000 1.054 114 L CA -1.520 53.293 54.840 -0.045 0.000 0.804 114 L CB 1.692 43.734 42.059 -0.027 0.000 1.200 114 L HN 0.487 nan 8.230 nan 0.000 0.436 115 P HA 0.123 nan 4.420 nan 0.000 0.272 115 P C -0.487 176.765 177.300 -0.080 0.000 1.240 115 P CA -0.592 62.394 63.100 -0.191 0.000 0.791 115 P CB 0.467 31.843 31.700 -0.540 0.000 0.978 116 R N 1.564 122.049 120.500 -0.024 0.000 2.570 116 R HA 0.296 4.635 4.340 -0.002 0.000 0.277 116 R C -0.105 176.186 176.300 -0.014 0.000 1.039 116 R CA -0.296 55.798 56.100 -0.010 0.000 1.065 116 R CB -0.054 30.250 30.300 0.006 0.000 0.964 116 R HN 0.636 nan 8.270 nan 0.000 0.428 117 A N 3.065 125.877 122.820 -0.013 0.000 2.615 117 A HA 0.112 4.431 4.320 -0.002 0.000 0.240 117 A C 1.443 179.017 177.584 -0.016 0.000 1.003 117 A CA 1.172 53.201 52.037 -0.014 0.000 0.778 117 A CB -0.641 18.353 19.000 -0.010 0.000 0.907 117 A HN 1.250 nan 8.150 nan 0.000 0.507 118 G N 1.866 110.649 108.800 -0.028 0.000 2.267 118 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.257 118 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.257 118 G C 0.555 175.454 174.900 -0.002 0.000 0.998 118 G CA 0.802 45.888 45.100 -0.023 0.000 0.620 118 G HN 1.550 nan 8.290 nan 0.000 0.529 119 T N 1.169 115.737 114.554 0.024 0.000 2.916 119 T HA 0.531 4.880 4.350 -0.002 0.000 0.303 119 T C 0.286 175.033 174.700 0.078 0.000 1.025 119 T CA 0.537 62.675 62.100 0.063 0.000 1.142 119 T CB 1.641 70.584 68.868 0.126 0.000 0.947 119 T HN 0.380 nan 8.240 nan 0.000 0.544 120 I N 3.120 123.720 120.570 0.050 0.000 2.498 120 I HA 0.267 4.436 4.170 -0.002 0.000 0.290 120 I C -0.755 175.362 176.117 -0.000 0.000 1.032 120 I CA -1.077 60.244 61.300 0.034 0.000 1.073 120 I CB 1.776 39.778 38.000 0.002 0.000 1.251 120 I HN 0.309 nan 8.210 nan 0.000 0.426 121 L N 5.136 126.339 121.223 -0.033 0.000 2.426 121 L HA 0.355 4.694 4.340 -0.002 0.000 0.271 121 L C 0.800 177.634 176.870 -0.060 0.000 1.169 121 L CA 0.254 55.036 54.840 -0.097 0.000 0.836 121 L CB 0.364 42.314 42.059 -0.182 0.000 1.112 121 L HN 0.680 nan 8.230 nan 0.000 0.465 122 A N 3.769 126.555 122.820 -0.057 0.000 2.507 122 A HA 0.016 4.335 4.320 -0.002 0.000 0.235 122 A C 0.737 178.293 177.584 -0.046 0.000 1.070 122 A CA -0.157 51.855 52.037 -0.042 0.000 0.768 122 A CB -0.254 18.724 19.000 -0.036 0.000 1.011 122 A HN 0.844 nan 8.150 nan 0.000 0.502 123 N N 1.097 119.776 118.700 -0.035 0.000 2.353 123 N HA -0.113 4.626 4.740 -0.002 0.000 0.248 123 N C 0.383 175.870 175.510 -0.039 0.000 1.240 123 N CA 0.950 53.976 53.050 -0.040 0.000 0.862 123 N CB -0.083 38.382 38.487 -0.036 0.000 1.086 123 N HN 0.835 nan 8.380 nan 0.000 0.453 124 N N 0.953 119.625 118.700 -0.047 0.000 2.776 124 N HA -0.194 4.545 4.740 -0.002 0.000 0.249 124 N C -1.138 174.349 175.510 -0.038 0.000 1.111 124 N CA -0.019 53.009 53.050 -0.037 0.000 0.711 124 N CB -0.759 37.723 38.487 -0.008 0.000 1.065 124 N HN 0.370 nan 8.380 nan 0.000 0.556 125 S N 1.232 116.888 115.700 -0.074 0.000 2.549 125 S HA 0.121 4.590 4.470 -0.002 0.000 0.286 125 S C -1.942 172.606 174.600 -0.087 0.000 1.314 125 S CA -0.536 57.613 58.200 -0.085 0.000 1.062 125 S CB 1.013 64.128 63.200 -0.142 0.000 0.865 125 S HN 0.198 nan 8.310 nan 0.000 0.498 126 P HA 0.238 nan 4.420 nan 0.000 0.270 126 P C -0.998 176.332 177.300 0.049 0.000 1.242 126 P CA -0.161 63.002 63.100 0.105 0.000 0.768 126 P CB -0.098 31.730 31.700 0.213 0.000 0.820 127 c N 4.109 122.609 118.600 -0.167 0.000 2.985 127 c HA 0.448 5.017 4.570 -0.002 0.000 0.314 127 c C -0.768 173.123 174.090 -0.332 0.000 1.215 127 c CA -0.532 55.740 56.329 -0.096 0.000 1.414 127 c CB 1.297 43.667 42.510 -0.233 0.000 1.842 127 c HN 0.499 nan 8.230 nan 0.000 0.477 128 Y N 1.601 121.866 120.300 -0.059 0.000 2.341 128 Y HA 0.634 5.183 4.550 -0.002 0.000 0.337 128 Y C 0.349 176.104 175.900 -0.241 0.000 1.014 128 Y CA -0.355 57.653 58.100 -0.155 0.000 1.111 128 Y CB 1.101 39.369 38.460 -0.320 0.000 1.194 128 Y HN 0.656 nan 8.280 nan 0.000 0.462 129 I N 3.555 124.077 120.570 -0.079 0.000 2.577 129 I HA 0.475 4.644 4.170 -0.002 0.000 0.300 129 I C -0.286 175.753 176.117 -0.130 0.000 0.990 129 I CA -0.172 61.077 61.300 -0.085 0.000 1.283 129 I CB 1.052 39.078 38.000 0.043 0.000 1.411 129 I HN 0.758 nan 8.210 nan 0.000 0.515 130 T N 2.495 116.939 114.554 -0.184 0.000 2.916 130 T HA 0.926 5.275 4.350 -0.002 0.000 0.292 130 T C -0.386 174.193 174.700 -0.201 0.000 1.055 130 T CA -0.529 61.423 62.100 -0.246 0.000 1.009 130 T CB 1.867 70.508 68.868 -0.379 0.000 1.118 130 T HN 1.076 nan 8.240 nan 0.000 0.497 131 G N -0.372 108.240 108.800 -0.314 0.000 2.316 131 G HA2 0.357 4.316 3.960 -0.002 0.000 0.296 131 G HA3 0.357 4.316 3.960 -0.002 0.000 0.296 131 G C -1.060 173.620 174.900 -0.368 0.000 1.399 131 G CA -0.849 44.076 45.100 -0.292 0.000 0.833 131 G HN 0.674 nan 8.290 nan 0.000 0.565 132 W N 1.006 122.265 121.300 -0.067 0.000 3.239 132 W HA 0.349 5.008 4.660 -0.001 0.000 0.368 132 W C 1.265 177.741 176.519 -0.071 0.000 1.154 132 W CA -0.028 57.222 57.345 -0.158 0.000 1.860 132 W CB 0.582 29.756 29.460 -0.477 0.000 1.094 132 W HN 0.829 nan 8.180 nan 0.000 0.643 133 G N 1.075 109.993 108.800 0.196 0.000 2.712 133 G HA2 0.190 4.149 3.960 -0.002 0.000 0.258 133 G HA3 0.190 4.149 3.960 -0.002 0.000 0.258 133 G C -0.369 174.615 174.900 0.141 0.000 1.241 133 G CA -0.570 44.649 45.100 0.197 0.000 0.923 133 G HN -0.153 nan 8.290 nan 0.000 0.548 134 L N 0.058 121.358 121.223 0.129 0.000 2.578 134 L HA 0.081 4.420 4.340 -0.002 0.000 0.279 134 L C 2.288 179.206 176.870 0.080 0.000 1.227 134 L CA 1.130 56.029 54.840 0.100 0.000 0.900 134 L CB 0.924 43.038 42.059 0.091 0.000 1.144 134 L HN 0.737 nan 8.230 nan 0.000 0.496 135 T N 0.917 115.514 114.554 0.072 0.000 3.148 135 T HA 0.180 4.529 4.350 -0.002 0.000 0.253 135 T C 0.810 175.541 174.700 0.052 0.000 1.134 135 T CA 0.164 62.300 62.100 0.059 0.000 1.051 135 T CB -0.032 68.870 68.868 0.056 0.000 0.959 135 T HN 0.484 nan 8.240 nan 0.000 0.525 136 R N 0.132 120.663 120.500 0.053 0.000 2.739 136 R HA 0.396 4.735 4.340 -0.002 0.000 0.271 136 R C -1.004 175.325 176.300 0.049 0.000 1.010 136 R CA -0.774 55.354 56.100 0.046 0.000 0.897 136 R CB 1.333 31.658 30.300 0.041 0.000 1.236 136 R HN 0.081 nan 8.270 nan 0.000 0.466 137 T N 3.081 117.661 114.554 0.044 0.000 2.871 137 T HA -0.017 4.332 4.350 -0.002 0.000 0.296 137 T C 0.533 175.258 174.700 0.042 0.000 0.998 137 T CA 0.431 62.557 62.100 0.044 0.000 1.162 137 T CB -0.142 68.748 68.868 0.037 0.000 0.947 137 T HN 0.599 nan 8.240 nan 0.000 0.536 138 N N 0.602 119.331 118.700 0.047 0.000 2.782 138 N HA -0.142 4.597 4.740 -0.002 0.000 0.251 138 N C 0.721 176.258 175.510 0.045 0.000 1.101 138 N CA 1.110 54.187 53.050 0.045 0.000 0.764 138 N CB -1.363 37.146 38.487 0.037 0.000 1.122 138 N HN 0.810 nan 8.380 nan 0.000 0.561 139 G N -0.004 108.826 108.800 0.051 0.000 2.928 139 G HA2 0.430 4.389 3.960 -0.002 0.000 0.163 139 G HA3 0.430 4.389 3.960 -0.002 0.000 0.163 139 G C 0.161 175.097 174.900 0.060 0.000 1.573 139 G CA 0.142 45.273 45.100 0.052 0.000 1.084 139 G HN 0.341 nan 8.290 nan 0.000 0.569 140 Q N -1.020 118.818 119.800 0.062 0.000 2.433 140 Q HA 0.608 4.947 4.340 -0.002 0.000 0.279 140 Q C -0.928 175.122 176.000 0.082 0.000 1.105 140 Q CA -0.920 54.925 55.803 0.071 0.000 0.815 140 Q CB 1.954 30.729 28.738 0.061 0.000 1.403 140 Q HN 0.347 nan 8.270 nan 0.000 0.435 141 L N 1.392 122.672 121.223 0.095 0.000 2.483 141 L HA 0.353 4.692 4.340 -0.002 0.000 0.276 141 L C 0.455 177.385 176.870 0.099 0.000 1.213 141 L CA -0.310 54.597 54.840 0.112 0.000 0.843 141 L CB 0.400 42.529 42.059 0.117 0.000 1.107 141 L HN 0.836 nan 8.230 nan 0.000 0.487 142 A N 2.370 125.264 122.820 0.124 0.000 2.332 142 A HA 0.204 4.523 4.320 -0.002 0.000 0.258 142 A C 0.686 178.356 177.584 0.143 0.000 1.087 142 A CA -0.198 51.913 52.037 0.122 0.000 0.802 142 A CB 0.546 19.621 19.000 0.125 0.000 1.042 142 A HN 0.896 nan 8.150 nan 0.000 0.489 143 Q N -0.544 119.319 119.800 0.105 0.000 2.376 143 Q HA 0.046 4.385 4.340 -0.002 0.000 0.206 143 Q C 0.250 176.326 176.000 0.127 0.000 0.921 143 Q CA 1.113 56.961 55.803 0.075 0.000 0.911 143 Q CB 0.204 28.964 28.738 0.036 0.000 1.032 143 Q HN 0.912 nan 8.270 nan 0.000 0.510 144 T N -1.689 112.944 114.554 0.132 0.000 2.885 144 T HA 0.421 4.769 4.350 -0.002 0.000 0.285 144 T C -0.343 174.335 174.700 -0.037 0.000 1.019 144 T CA -0.974 61.137 62.100 0.019 0.000 1.010 144 T CB 1.634 70.441 68.868 -0.103 0.000 1.022 144 T HN -0.047 nan 8.240 nan 0.000 0.466 145 L N 3.114 124.161 121.223 -0.294 0.000 2.628 145 L HA 0.176 4.515 4.340 -0.002 0.000 0.274 145 L C 0.112 176.831 176.870 -0.252 0.000 1.209 145 L CA 0.823 55.270 54.840 -0.655 0.000 0.930 145 L CB -0.307 41.477 42.059 -0.458 0.000 1.183 145 L HN 0.641 nan 8.230 nan 0.000 0.492 146 Q N 4.980 124.622 119.800 -0.263 0.000 2.226 146 Q HA 0.464 4.803 4.340 -0.002 0.000 0.256 146 Q C -0.828 175.119 176.000 -0.089 0.000 0.962 146 Q CA -0.531 55.216 55.803 -0.094 0.000 0.887 146 Q CB 1.977 30.687 28.738 -0.046 0.000 1.282 146 Q HN 0.758 nan 8.270 nan 0.000 0.449 147 Q N -0.904 118.902 119.800 0.010 0.000 2.456 147 Q HA 0.874 5.213 4.340 -0.002 0.000 0.283 147 Q C -1.769 174.314 176.000 0.138 0.000 1.084 147 Q CA -1.170 54.647 55.803 0.024 0.000 0.801 147 Q CB 2.262 31.039 28.738 0.065 0.000 1.434 147 Q HN 0.540 nan 8.270 nan 0.000 0.419 148 A N 1.562 124.487 122.820 0.175 0.000 2.437 148 A HA 0.418 4.737 4.320 -0.002 0.000 0.293 148 A C -2.028 175.599 177.584 0.071 0.000 1.038 148 A CA -0.635 51.494 52.037 0.154 0.000 0.708 148 A CB 1.072 20.115 19.000 0.072 0.000 1.251 148 A HN 0.728 nan 8.150 nan 0.000 0.409 149 Y N 2.868 123.080 120.300 -0.148 0.000 2.650 149 Y HA 0.425 4.974 4.550 -0.002 0.000 0.342 149 Y C -0.847 174.896 175.900 -0.261 0.000 1.110 149 Y CA 0.029 57.809 58.100 -0.533 0.000 1.438 149 Y CB 0.321 38.549 38.460 -0.387 0.000 1.181 149 Y HN 0.466 nan 8.280 nan 0.000 0.526 150 L N 10.625 131.363 121.223 -0.808 0.000 2.417 150 L HA 0.460 4.799 4.340 -0.002 0.000 0.259 150 L C -2.369 174.148 176.870 -0.588 0.000 1.023 150 L CA -2.088 52.445 54.840 -0.512 0.000 0.901 150 L CB 1.226 43.137 42.059 -0.247 0.000 1.227 150 L HN 0.515 nan 8.230 nan 0.000 0.454 151 P HA 0.330 nan 4.420 nan 0.000 0.278 151 P C -0.606 176.564 177.300 -0.217 0.000 1.258 151 P CA -0.407 62.448 63.100 -0.410 0.000 0.811 151 P CB 0.775 32.303 31.700 -0.285 0.000 1.063 152 T N -2.132 112.315 114.554 -0.178 0.000 2.907 152 T HA 0.303 4.652 4.350 -0.002 0.000 0.298 152 T C 0.288 174.941 174.700 -0.077 0.000 1.017 152 T CA -0.674 61.351 62.100 -0.126 0.000 1.118 152 T CB 0.599 69.394 68.868 -0.121 0.000 0.948 152 T HN 0.340 nan 8.240 nan 0.000 0.531 153 V N 3.138 123.024 119.914 -0.047 0.000 2.347 153 V HA 0.440 4.559 4.120 -0.002 0.000 0.280 153 V C -0.298 175.761 176.094 -0.058 0.000 1.021 153 V CA -0.954 61.309 62.300 -0.062 0.000 0.847 153 V CB 0.227 32.008 31.823 -0.070 0.000 0.990 153 V HN 1.098 nan 8.190 nan 0.000 0.444 154 D N 4.181 124.543 120.400 -0.062 0.000 2.360 154 D HA 0.020 4.659 4.640 -0.002 0.000 0.242 154 D C 0.876 177.188 176.300 0.019 0.000 1.184 154 D CA 0.077 54.072 54.000 -0.010 0.000 0.930 154 D CB 0.354 41.152 40.800 -0.003 0.000 1.161 154 D HN 0.570 nan 8.370 nan 0.000 0.447 155 Y N 0.861 121.135 120.300 -0.044 0.000 2.151 155 Y HA -0.279 4.270 4.550 -0.002 0.000 0.284 155 Y C 2.453 178.333 175.900 -0.033 0.000 1.166 155 Y CA 2.650 60.732 58.100 -0.030 0.000 1.163 155 Y CB -0.565 37.883 38.460 -0.020 0.000 0.974 155 Y HN 0.526 nan 8.280 nan 0.000 0.511 156 A N 0.147 123.003 122.820 0.061 0.000 1.902 156 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 156 A C 2.219 179.696 177.584 -0.178 0.000 1.181 156 A CA 1.793 53.785 52.037 -0.074 0.000 0.623 156 A CB -1.295 17.719 19.000 0.023 0.000 0.818 156 A HN 0.721 nan 8.150 nan 0.000 0.443 157 I N -1.926 118.531 120.570 -0.188 0.000 2.315 157 I HA -0.174 3.995 4.170 -0.002 0.000 0.248 157 I C 2.272 178.080 176.117 -0.515 0.000 1.117 157 I CA 1.897 62.999 61.300 -0.330 0.000 1.404 157 I CB -0.590 37.207 38.000 -0.339 0.000 1.071 157 I HN 0.275 nan 8.210 nan 0.000 0.419 158 c N 1.042 119.428 118.600 -0.357 0.000 2.432 158 c HA -0.050 4.519 4.570 -0.002 0.000 0.282 158 c C 3.221 177.265 174.090 -0.076 0.000 1.388 158 c CA 1.178 57.394 56.329 -0.188 0.000 1.777 158 c CB -1.708 40.777 42.510 -0.042 0.000 1.882 158 c HN 0.813 nan 8.230 nan 0.000 0.520 159 S N 1.112 116.647 115.700 -0.274 0.000 2.348 159 S HA -0.032 4.437 4.470 -0.002 0.000 0.219 159 S C 1.106 175.629 174.600 -0.129 0.000 1.033 159 S CA 1.146 59.160 58.200 -0.310 0.000 0.974 159 S CB -1.213 61.489 63.200 -0.829 0.000 0.868 159 S HN 1.029 nan 8.310 nan 0.000 0.459 160 S N 1.953 117.590 115.700 -0.106 0.000 2.734 160 S HA -0.113 4.356 4.470 -0.002 0.000 0.330 160 S C 1.167 175.813 174.600 0.077 0.000 1.230 160 S CA 0.480 58.680 58.200 -0.001 0.000 1.009 160 S CB -0.246 62.960 63.200 0.011 0.000 0.685 160 S HN 0.917 nan 8.310 nan 0.000 0.468 161 S N 2.098 117.837 115.700 0.064 0.000 2.423 161 S HA -0.098 4.371 4.470 -0.002 0.000 0.231 161 S C 1.956 176.583 174.600 0.045 0.000 1.014 161 S CA 0.897 59.130 58.200 0.055 0.000 0.965 161 S CB -0.872 62.345 63.200 0.028 0.000 0.785 161 S HN 1.119 nan 8.310 nan 0.000 0.495 162 S N -0.287 115.459 115.700 0.075 0.000 2.481 162 S HA 0.073 4.542 4.470 -0.002 0.000 0.231 162 S C 0.756 175.279 174.600 -0.128 0.000 0.996 162 S CA 0.240 58.429 58.200 -0.019 0.000 0.942 162 S CB -0.254 62.961 63.200 0.025 0.000 0.768 162 S HN 0.595 nan 8.310 nan 0.000 0.520 163 Y N -1.329 118.924 120.300 -0.078 0.000 2.661 163 Y HA 0.413 4.962 4.550 -0.002 0.000 0.129 163 Y C 1.159 176.997 175.900 -0.102 0.000 0.900 163 Y CA -0.595 57.431 58.100 -0.122 0.000 1.715 163 Y CB -0.620 37.821 38.460 -0.031 0.000 1.115 163 Y HN 0.129 nan 8.280 nan 0.000 0.353 164 W N 1.087 122.497 121.300 0.183 0.000 3.256 164 W HA 0.302 4.961 4.660 -0.002 0.000 0.269 164 W C 1.561 178.116 176.519 0.061 0.000 1.310 164 W CA 0.788 58.197 57.345 0.106 0.000 1.673 164 W CB -0.316 29.215 29.460 0.119 0.000 1.115 164 W HN 0.673 nan 8.180 nan 0.000 0.686 165 G N 0.994 109.929 108.800 0.226 0.000 2.699 165 G HA2 -0.532 3.427 3.960 -0.002 0.000 0.347 165 G HA3 -0.532 3.427 3.960 -0.002 0.000 0.347 165 G C 1.335 176.296 174.900 0.102 0.000 1.225 165 G CA 1.430 46.610 45.100 0.133 0.000 0.973 165 G HN 0.240 nan 8.290 nan 0.000 0.551 166 S N -0.106 115.659 115.700 0.108 0.000 2.524 166 S HA 0.107 4.576 4.470 -0.002 0.000 0.216 166 S C 2.329 176.986 174.600 0.095 0.000 0.987 166 S CA 1.826 60.074 58.200 0.079 0.000 0.909 166 S CB -0.372 62.866 63.200 0.063 0.000 0.781 166 S HN 1.412 nan 8.310 nan 0.000 0.521 167 T N -0.326 114.320 114.554 0.153 0.000 3.067 167 T HA 0.218 4.567 4.350 -0.002 0.000 0.257 167 T C 0.538 175.296 174.700 0.096 0.000 1.105 167 T CA 0.126 62.296 62.100 0.118 0.000 1.104 167 T CB -0.125 68.840 68.868 0.161 0.000 0.925 167 T HN 0.040 nan 8.240 nan 0.000 0.498 168 V N 3.487 123.469 119.914 0.114 0.000 2.649 168 V HA 0.390 4.509 4.120 -0.002 0.000 0.292 168 V C 0.461 176.638 176.094 0.138 0.000 1.055 168 V CA -0.654 61.696 62.300 0.083 0.000 1.023 168 V CB 1.186 33.026 31.823 0.028 0.000 0.992 168 V HN 0.635 nan 8.190 nan 0.000 0.480 169 K N 2.867 123.366 120.400 0.165 0.000 2.307 169 K HA 0.415 4.734 4.320 -0.002 0.000 0.239 169 K C 0.506 177.264 176.600 0.264 0.000 1.083 169 K CA -0.641 55.802 56.287 0.260 0.000 0.913 169 K CB 0.984 33.555 32.500 0.118 0.000 1.322 169 K HN 0.347 nan 8.250 nan 0.000 0.514 170 N N -0.513 118.222 118.700 0.059 0.000 2.398 170 N HA -0.100 4.639 4.740 -0.002 0.000 0.188 170 N C 0.614 176.064 175.510 -0.100 0.000 1.122 170 N CA 0.390 53.347 53.050 -0.155 0.000 0.866 170 N CB 0.158 38.226 38.487 -0.698 0.000 0.970 170 N HN 0.575 nan 8.380 nan 0.000 0.462 171 S N -0.836 114.820 115.700 -0.074 0.000 2.701 171 S HA 0.212 4.681 4.470 -0.002 0.000 0.220 171 S C 0.441 175.068 174.600 0.044 0.000 0.954 171 S CA -0.283 57.877 58.200 -0.067 0.000 0.936 171 S CB -0.334 62.768 63.200 -0.163 0.000 0.777 171 S HN 0.216 nan 8.310 nan 0.000 0.518 172 M N 0.657 120.292 119.600 0.059 0.000 2.727 172 M HA 0.583 5.062 4.480 -0.002 0.000 0.300 172 M C -1.416 174.937 176.300 0.088 0.000 1.246 172 M CA -0.907 54.437 55.300 0.073 0.000 0.835 172 M CB 2.472 35.100 32.600 0.047 0.000 1.755 172 M HN -0.104 nan 8.290 nan 0.000 0.473 173 V N 0.473 120.450 119.914 0.104 0.000 2.588 173 V HA 0.439 4.558 4.120 -0.002 0.000 0.304 173 V C -0.960 175.225 176.094 0.151 0.000 1.042 173 V CA -0.834 61.528 62.300 0.103 0.000 0.877 173 V CB 1.885 33.736 31.823 0.047 0.000 0.996 173 V HN 0.972 nan 8.190 nan 0.000 0.425 174 c N 3.488 122.144 118.600 0.093 0.000 2.376 174 c HA 0.970 5.539 4.570 -0.002 0.000 0.335 174 c C 0.482 174.630 174.090 0.097 0.000 1.229 174 c CA -0.567 55.839 56.329 0.128 0.000 1.867 174 c CB 0.549 43.131 42.510 0.119 0.000 2.319 174 c HN 1.072 nan 8.230 nan 0.000 0.515 175 A N 2.204 125.132 122.820 0.180 0.000 2.488 175 A HA 0.917 5.236 4.320 -0.002 0.000 0.298 175 A C 0.082 177.734 177.584 0.113 0.000 1.044 175 A CA 0.500 52.566 52.037 0.048 0.000 0.693 175 A CB 0.936 19.863 19.000 -0.121 0.000 1.272 175 A HN 2.444 nan 8.150 nan 0.000 0.402 176 G N 1.015 109.832 108.800 0.028 0.000 2.601 176 G HA2 0.447 4.406 3.960 -0.002 0.000 0.224 176 G HA3 0.447 4.406 3.960 -0.002 0.000 0.224 176 G C 1.339 176.290 174.900 0.084 0.000 1.171 176 G CA 1.358 46.475 45.100 0.029 0.000 1.009 176 G HN 2.825 nan 8.290 nan 0.000 0.589 177 G N -0.202 108.652 108.800 0.091 0.000 2.157 177 G HA2 -0.046 3.913 3.960 -0.002 0.000 0.248 177 G HA3 -0.046 3.913 3.960 -0.002 0.000 0.248 177 G C 0.902 175.834 174.900 0.052 0.000 0.979 177 G CA 1.458 46.618 45.100 0.101 0.000 0.650 177 G HN 2.254 nan 8.290 nan 0.000 0.529 178 D N 0.397 120.823 120.400 0.044 0.000 2.371 178 D HA 0.286 4.925 4.640 -0.002 0.000 0.221 178 D C 1.982 178.287 176.300 0.009 0.000 0.986 178 D CA 1.263 55.279 54.000 0.027 0.000 0.899 178 D CB -0.751 40.073 40.800 0.039 0.000 0.902 178 D HN 1.663 nan 8.370 nan 0.000 0.530 179 G N -0.905 107.897 108.800 0.002 0.000 2.205 179 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.261 179 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.261 179 G C 0.955 175.860 174.900 0.009 0.000 0.980 179 G CA 0.539 45.636 45.100 -0.005 0.000 0.632 179 G HN 0.422 nan 8.290 nan 0.000 0.533 180 V N -0.550 119.377 119.914 0.021 0.000 3.058 180 V HA 0.384 4.503 4.120 -0.002 0.000 0.233 180 V C 1.174 177.290 176.094 0.037 0.000 1.255 180 V CA 1.322 63.639 62.300 0.028 0.000 1.267 180 V CB 0.251 32.094 31.823 0.033 0.000 1.049 180 V HN 0.304 nan 8.190 nan 0.000 0.486 181 R N 1.248 121.773 120.500 0.042 0.000 2.589 181 R HA 0.768 5.107 4.340 -0.002 0.000 0.293 181 R C -0.492 175.835 176.300 0.044 0.000 0.963 181 R CA 0.263 56.390 56.100 0.045 0.000 0.905 181 R CB 1.817 32.148 30.300 0.052 0.000 1.144 181 R HN 0.519 nan 8.270 nan 0.000 0.459 182 S N -0.556 115.173 115.700 0.049 0.000 2.611 182 S HA 0.573 5.042 4.470 -0.002 0.000 0.270 182 S C -0.227 174.406 174.600 0.055 0.000 1.131 182 S CA -0.827 57.407 58.200 0.056 0.000 0.826 182 S CB 0.773 64.006 63.200 0.056 0.000 1.095 182 S HN 0.769 nan 8.310 nan 0.000 0.461 183 G N -0.390 108.442 108.800 0.053 0.000 2.664 183 G HA2 0.491 4.450 3.960 -0.002 0.000 0.242 183 G HA3 0.491 4.450 3.960 -0.002 0.000 0.242 183 G C -0.004 174.917 174.900 0.035 0.000 1.225 183 G CA 0.186 45.304 45.100 0.030 0.000 0.849 183 G HN 1.227 nan 8.290 nan 0.000 0.581 184 c N -0.733 117.897 118.600 0.049 0.000 3.314 184 c HA 0.490 5.059 4.570 -0.002 0.000 0.344 184 c C -0.993 173.151 174.090 0.091 0.000 1.461 184 c CA -0.814 55.555 56.329 0.067 0.000 1.249 184 c CB 1.382 43.936 42.510 0.073 0.000 1.632 184 c HN 0.854 nan 8.230 nan 0.000 0.452 185 Q N 1.027 120.888 119.800 0.102 0.000 2.392 185 Q HA 0.407 4.746 4.340 -0.002 0.000 0.262 185 Q C 0.990 177.090 176.000 0.167 0.000 1.003 185 Q CA 0.739 56.618 55.803 0.127 0.000 0.888 185 Q CB -0.108 28.701 28.738 0.118 0.000 1.260 185 Q HN 1.769 nan 8.270 nan 0.000 0.435 186 G N 2.249 111.166 108.800 0.196 0.000 2.253 186 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.251 186 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.251 186 G C 0.371 175.473 174.900 0.336 0.000 0.998 186 G CA 0.310 45.591 45.100 0.302 0.000 0.621 186 G HN 0.617 nan 8.290 nan 0.000 0.524 187 D N 0.973 121.498 120.400 0.208 0.000 2.305 187 D HA 0.145 4.784 4.640 -0.002 0.000 0.206 187 D C 1.417 177.784 176.300 0.111 0.000 0.974 187 D CA 0.780 54.879 54.000 0.165 0.000 0.871 187 D CB -0.058 40.797 40.800 0.092 0.000 0.947 187 D HN 0.382 nan 8.370 nan 0.000 0.516 188 S N -0.225 115.530 115.700 0.092 0.000 2.643 188 S HA 0.198 4.667 4.470 -0.002 0.000 0.310 188 S C 1.594 176.160 174.600 -0.056 0.000 1.253 188 S CA 0.936 59.152 58.200 0.027 0.000 1.047 188 S CB 0.576 63.814 63.200 0.063 0.000 0.767 188 S HN 0.512 nan 8.310 nan 0.000 0.498 189 G N 2.103 110.837 108.800 -0.111 0.000 2.205 189 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.261 189 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.261 189 G C 0.417 175.299 174.900 -0.030 0.000 0.980 189 G CA 0.161 45.189 45.100 -0.120 0.000 0.632 189 G HN 1.132 nan 8.290 nan 0.000 0.533 190 G N 0.238 109.051 108.800 0.022 0.000 2.532 190 G HA2 0.734 4.693 3.960 -0.002 0.000 0.291 190 G HA3 0.734 4.693 3.960 -0.002 0.000 0.291 190 G C -2.368 172.539 174.900 0.011 0.000 1.349 190 G CA -0.549 44.574 45.100 0.037 0.000 1.038 190 G HN 0.300 nan 8.290 nan 0.000 0.518 191 P HA 0.331 nan 4.420 nan 0.000 0.284 191 P C -1.120 175.970 177.300 -0.350 0.000 1.258 191 P CA -0.555 62.389 63.100 -0.259 0.000 0.824 191 P CB 1.942 33.357 31.700 -0.474 0.000 1.038 192 L N 3.588 124.578 121.223 -0.387 0.000 2.295 192 L HA 0.346 4.685 4.340 -0.002 0.000 0.281 192 L C -0.350 176.273 176.870 -0.413 0.000 1.018 192 L CA -0.408 54.132 54.840 -0.500 0.000 0.841 192 L CB 0.003 41.565 42.059 -0.828 0.000 1.218 192 L HN 0.333 nan 8.230 nan 0.000 0.424 193 H N 4.310 123.302 119.070 -0.130 0.000 2.705 193 H HA 0.303 4.857 4.556 -0.002 0.000 0.291 193 H C -0.605 174.870 175.328 0.244 0.000 1.085 193 H CA -0.408 55.679 56.048 0.064 0.000 1.357 193 H CB 0.752 30.424 29.762 -0.149 0.000 1.419 193 H HN 0.568 nan 8.280 nan 0.000 0.462 194 c N 4.538 123.355 118.600 0.361 0.000 2.341 194 c HA 0.207 4.776 4.570 -0.002 0.000 0.338 194 c C 0.827 175.037 174.090 0.200 0.000 1.257 194 c CA -0.963 55.499 56.329 0.221 0.000 1.883 194 c CB 1.175 43.592 42.510 -0.154 0.000 2.334 194 c HN 0.665 nan 8.230 nan 0.000 0.524 195 L N 5.012 126.242 121.223 0.012 0.000 2.315 195 L HA 0.575 4.914 4.340 -0.002 0.000 0.283 195 L C -0.311 176.469 176.870 -0.151 0.000 1.089 195 L CA 0.618 55.273 54.840 -0.308 0.000 0.833 195 L CB 0.630 42.395 42.059 -0.489 0.000 1.170 195 L HN 0.718 nan 8.230 nan 0.000 0.442 196 V N 4.322 124.173 119.914 -0.106 0.000 2.668 196 V HA 0.425 4.544 4.120 -0.002 0.000 0.304 196 V C -0.246 175.830 176.094 -0.030 0.000 1.071 196 V CA -0.781 61.488 62.300 -0.053 0.000 0.894 196 V CB 1.668 33.474 31.823 -0.027 0.000 1.008 196 V HN 0.938 nan 8.190 nan 0.000 0.425 197 N N 4.675 123.355 118.700 -0.034 0.000 2.678 197 N HA -0.142 4.597 4.740 -0.002 0.000 0.268 197 N C 1.214 176.703 175.510 -0.034 0.000 1.010 197 N CA 1.540 54.574 53.050 -0.026 0.000 0.784 197 N CB -0.989 37.494 38.487 -0.007 0.000 0.905 197 N HN 2.061 nan 8.380 nan 0.000 0.552 198 G N -0.787 107.975 108.800 -0.062 0.000 2.200 198 G HA2 -0.390 3.568 3.960 -0.002 0.000 0.267 198 G HA3 -0.390 3.568 3.960 -0.002 0.000 0.267 198 G C -0.017 174.836 174.900 -0.079 0.000 0.993 198 G CA 1.169 46.223 45.100 -0.076 0.000 0.701 198 G HN 0.924 nan 8.290 nan 0.000 0.524 199 Q N -1.127 118.633 119.800 -0.066 0.000 2.372 199 Q HA 0.656 4.995 4.340 -0.002 0.000 0.273 199 Q C -0.847 175.157 176.000 0.007 0.000 1.078 199 Q CA -1.326 54.471 55.803 -0.010 0.000 0.806 199 Q CB 1.343 30.107 28.738 0.044 0.000 1.332 199 Q HN 0.205 nan 8.270 nan 0.000 0.435 200 Y N 1.137 121.522 120.300 0.142 0.000 2.442 200 Y HA 0.478 5.027 4.550 -0.002 0.000 0.330 200 Y C 0.329 176.369 175.900 0.232 0.000 1.129 200 Y CA 0.728 58.967 58.100 0.231 0.000 1.365 200 Y CB 1.345 40.009 38.460 0.341 0.000 1.233 200 Y HN 0.764 nan 8.280 nan 0.000 0.529 201 A N 2.301 125.365 122.820 0.407 0.000 2.430 201 A HA 0.733 5.052 4.320 -0.002 0.000 0.300 201 A C -1.394 176.374 177.584 0.307 0.000 1.124 201 A CA -0.830 51.393 52.037 0.309 0.000 0.766 201 A CB 1.060 20.194 19.000 0.224 0.000 1.328 201 A HN 0.445 nan 8.150 nan 0.000 0.424 202 V N 2.867 122.859 119.914 0.131 0.000 2.356 202 V HA 0.172 4.291 4.120 -0.002 0.000 0.258 202 V C 0.709 176.752 176.094 -0.084 0.000 1.065 202 V CA 0.082 62.395 62.300 0.022 0.000 0.935 202 V CB -0.401 31.412 31.823 -0.017 0.000 1.061 202 V HN 0.988 nan 8.190 nan 0.000 0.484 203 H N 3.051 122.081 119.070 -0.066 0.000 2.595 203 H HA 0.263 4.818 4.556 -0.002 0.000 0.265 203 H C 1.105 176.380 175.328 -0.087 0.000 0.953 203 H CA 0.674 56.686 56.048 -0.059 0.000 1.197 203 H CB 1.486 31.198 29.762 -0.082 0.000 1.438 203 H HN 0.673 nan 8.280 nan 0.000 0.531 204 G N 0.887 109.645 108.800 -0.070 0.000 2.498 204 G HA2 0.402 4.361 3.960 -0.002 0.000 0.312 204 G HA3 0.402 4.361 3.960 -0.002 0.000 0.312 204 G C -1.143 173.812 174.900 0.092 0.000 1.230 204 G CA -0.454 44.640 45.100 -0.009 0.000 0.968 204 G HN 0.078 nan 8.290 nan 0.000 0.481 205 V N 0.778 120.780 119.914 0.148 0.000 2.370 205 V HA 0.604 4.723 4.120 -0.002 0.000 0.283 205 V C 0.290 176.454 176.094 0.117 0.000 1.023 205 V CA -0.512 61.858 62.300 0.116 0.000 0.857 205 V CB 0.892 32.712 31.823 -0.006 0.000 0.985 205 V HN 0.762 nan 8.190 nan 0.000 0.443 206 T N 5.441 120.057 114.554 0.103 0.000 2.871 206 T HA 0.103 4.452 4.350 -0.002 0.000 0.296 206 T C 0.943 175.523 174.700 -0.199 0.000 0.998 206 T CA 1.003 62.966 62.100 -0.229 0.000 1.162 206 T CB 1.113 69.891 68.868 -0.151 0.000 0.947 206 T HN 0.981 nan 8.240 nan 0.000 0.536 207 S N 2.217 117.716 115.700 -0.335 0.000 2.877 207 S HA 0.471 4.940 4.470 -0.002 0.000 0.230 207 S C -0.178 174.491 174.600 0.114 0.000 0.999 207 S CA -0.428 57.754 58.200 -0.030 0.000 0.866 207 S CB 0.190 63.383 63.200 -0.011 0.000 0.819 207 S HN 0.713 nan 8.310 nan 0.000 0.607 208 F N 1.452 121.276 119.950 -0.209 0.000 2.665 208 F HA 0.748 5.274 4.527 -0.002 0.000 0.308 208 F C -0.912 174.786 175.800 -0.170 0.000 1.112 208 F CA -1.111 56.783 58.000 -0.176 0.000 0.972 208 F CB 1.284 40.179 39.000 -0.175 0.000 1.295 208 F HN 0.125 nan 8.300 nan 0.000 0.440 209 V N -0.205 119.806 119.914 0.161 0.000 3.145 209 V HA 0.871 4.990 4.120 -0.002 0.000 0.311 209 V C -0.230 176.160 176.094 0.494 0.000 1.238 209 V CA -0.397 62.068 62.300 0.275 0.000 1.066 209 V CB 0.954 32.874 31.823 0.162 0.000 1.144 209 V HN 1.342 nan 8.190 nan 0.000 0.465 210 S N -0.099 115.882 115.700 0.469 0.000 2.632 210 S HA 0.419 4.888 4.470 -0.002 0.000 0.271 210 S C 0.788 175.512 174.600 0.207 0.000 1.260 210 S CA -0.124 58.334 58.200 0.431 0.000 1.010 210 S CB 1.306 64.515 63.200 0.015 0.000 0.965 210 S HN 0.796 nan 8.310 nan 0.000 0.534 211 R N 1.004 121.594 120.500 0.151 0.000 2.285 211 R HA 0.110 4.449 4.340 -0.002 0.000 0.213 211 R C 1.011 177.335 176.300 0.038 0.000 1.068 211 R CA 0.548 56.695 56.100 0.077 0.000 1.004 211 R CB -0.600 29.732 30.300 0.053 0.000 0.873 211 R HN 0.425 nan 8.270 nan 0.000 0.467 212 L N -0.361 120.871 121.223 0.014 0.000 2.599 212 L HA 0.276 4.615 4.340 -0.002 0.000 0.230 212 L C 0.843 177.716 176.870 0.005 0.000 1.141 212 L CA 0.609 55.444 54.840 -0.007 0.000 0.877 212 L CB -1.088 40.948 42.059 -0.038 0.000 1.009 212 L HN 0.390 nan 8.230 nan 0.000 0.447 213 G N -3.096 105.722 108.800 0.030 0.000 2.326 213 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.413 213 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.413 213 G C 0.232 175.164 174.900 0.054 0.000 1.444 213 G CA -0.478 44.643 45.100 0.035 0.000 1.002 213 G HN -0.112 nan 8.290 nan 0.000 0.649 214 c N 0.187 118.819 118.600 0.054 0.000 2.473 214 c HA 0.079 4.648 4.570 -0.002 0.000 0.279 214 c C 1.541 175.665 174.090 0.056 0.000 1.250 214 c CA 1.191 57.557 56.329 0.063 0.000 1.713 214 c CB -0.861 41.684 42.510 0.058 0.000 2.066 214 c HN 0.818 nan 8.230 nan 0.000 0.474 215 N N 1.755 120.478 118.700 0.038 0.000 2.949 215 N HA 0.293 5.032 4.740 -0.002 0.000 0.243 215 N C -0.859 174.655 175.510 0.007 0.000 1.113 215 N CA 0.057 53.124 53.050 0.029 0.000 0.980 215 N CB 0.496 39.001 38.487 0.029 0.000 1.256 215 N HN 0.440 nan 8.380 nan 0.000 0.508 216 V N -0.858 119.053 119.914 -0.005 0.000 2.417 216 V HA 0.523 4.641 4.120 -0.002 0.000 0.291 216 V C 0.351 176.400 176.094 -0.077 0.000 1.024 216 V CA -0.759 61.511 62.300 -0.049 0.000 0.861 216 V CB 0.839 32.616 31.823 -0.075 0.000 0.985 216 V HN 0.361 nan 8.190 nan 0.000 0.436 217 T N 4.703 119.205 114.554 -0.087 0.000 2.946 217 T HA 0.222 4.571 4.350 -0.002 0.000 0.312 217 T C 1.070 175.636 174.700 -0.224 0.000 1.066 217 T CA 0.625 62.653 62.100 -0.120 0.000 1.138 217 T CB -0.003 68.786 68.868 -0.130 0.000 1.014 217 T HN 0.972 nan 8.240 nan 0.000 0.544 218 R N -0.234 120.100 120.500 -0.276 0.000 4.023 218 R HA -0.172 4.167 4.340 -0.002 0.000 0.368 218 R C -0.291 175.766 176.300 -0.406 0.000 1.187 218 R CA 1.239 57.006 56.100 -0.555 0.000 1.089 218 R CB -1.141 28.572 30.300 -0.979 0.000 1.574 218 R HN 0.570 nan 8.270 nan 0.000 0.564 219 K N 0.967 121.203 120.400 -0.273 0.000 2.562 219 K HA 0.258 4.577 4.320 -0.002 0.000 0.206 219 K C -2.425 174.277 176.600 0.170 0.000 1.033 219 K CA -1.648 54.424 56.287 -0.359 0.000 1.029 219 K CB 1.896 33.887 32.500 -0.847 0.000 1.393 219 K HN -0.041 nan 8.250 nan 0.000 0.539 220 P HA -0.042 nan 4.420 nan 0.000 0.269 220 P C -0.216 177.298 177.300 0.358 0.000 1.215 220 P CA 0.003 63.308 63.100 0.341 0.000 0.780 220 P CB 0.355 32.226 31.700 0.285 0.000 0.898 221 T N 1.037 115.679 114.554 0.147 0.000 2.908 221 T HA 0.157 4.506 4.350 -0.002 0.000 0.301 221 T C 0.390 174.864 174.700 -0.377 0.000 1.019 221 T CA -0.007 62.019 62.100 -0.124 0.000 1.152 221 T CB 0.103 68.879 68.868 -0.153 0.000 0.966 221 T HN 0.374 nan 8.240 nan 0.000 0.540 222 V N 4.046 123.462 119.914 -0.831 0.000 2.769 222 V HA 0.872 4.991 4.120 -0.002 0.000 0.312 222 V C -1.413 174.071 176.094 -1.017 0.000 1.058 222 V CA -0.955 60.804 62.300 -0.902 0.000 0.952 222 V CB 1.237 32.235 31.823 -1.374 0.000 1.019 222 V HN 0.792 nan 8.190 nan 0.000 0.445 223 F N 1.237 120.983 119.950 -0.339 0.000 2.599 223 F HA 0.527 5.053 4.527 -0.001 0.000 0.311 223 F C 0.483 176.207 175.800 -0.127 0.000 1.076 223 F CA -0.879 57.003 58.000 -0.197 0.000 0.937 223 F CB 2.206 41.128 39.000 -0.129 0.000 1.282 223 F HN 0.410 nan 8.300 nan 0.000 0.460 224 T N 1.587 116.186 114.554 0.076 0.000 2.867 224 T HA 0.051 4.400 4.350 -0.002 0.000 0.297 224 T C 0.262 175.039 174.700 0.128 0.000 0.989 224 T CA -0.180 61.954 62.100 0.057 0.000 1.159 224 T CB 0.135 68.956 68.868 -0.078 0.000 0.928 224 T HN 0.452 nan 8.240 nan 0.000 0.538 225 R N 4.016 124.615 120.500 0.164 0.000 2.351 225 R HA 0.170 4.509 4.340 -0.002 0.000 0.321 225 R C 1.161 177.595 176.300 0.224 0.000 1.182 225 R CA -0.299 55.893 56.100 0.154 0.000 1.011 225 R CB -0.287 30.075 30.300 0.103 0.000 1.048 225 R HN 0.553 nan 8.270 nan 0.000 0.490 226 V N 2.853 122.858 119.914 0.151 0.000 2.277 226 V HA -0.391 3.728 4.120 -0.002 0.000 0.253 226 V C 2.293 178.467 176.094 0.133 0.000 1.067 226 V CA 2.478 64.867 62.300 0.148 0.000 1.047 226 V CB -0.684 31.151 31.823 0.019 0.000 0.649 226 V HN 0.931 nan 8.190 nan 0.000 0.447 227 S N 0.860 116.572 115.700 0.019 0.000 2.440 227 S HA -0.109 4.360 4.470 -0.002 0.000 0.238 227 S C 1.886 176.466 174.600 -0.033 0.000 1.010 227 S CA 1.244 59.436 58.200 -0.014 0.000 0.972 227 S CB -0.493 62.694 63.200 -0.021 0.000 0.774 227 S HN 0.670 nan 8.310 nan 0.000 0.501 228 A N -0.258 122.513 122.820 -0.083 0.000 2.168 228 A HA 0.248 4.567 4.320 -0.002 0.000 0.215 228 A C 1.291 178.552 177.584 -0.539 0.000 1.152 228 A CA 0.538 52.379 52.037 -0.327 0.000 0.716 228 A CB -0.552 18.074 19.000 -0.623 0.000 0.794 228 A HN 0.696 nan 8.150 nan 0.000 0.465 229 Y N -1.662 118.682 120.300 0.073 0.000 2.500 229 Y HA 0.196 4.745 4.550 -0.001 0.000 0.246 229 Y C 1.551 177.588 175.900 0.227 0.000 1.146 229 Y CA -0.959 57.252 58.100 0.185 0.000 1.230 229 Y CB 0.297 38.874 38.460 0.195 0.000 1.214 229 Y HN 0.084 nan 8.280 nan 0.000 0.526 230 I N 0.607 121.287 120.570 0.183 0.000 2.141 230 I HA -0.449 3.720 4.170 -0.002 0.000 0.243 230 I C 2.544 178.717 176.117 0.092 0.000 1.035 230 I CA 2.267 63.632 61.300 0.107 0.000 1.302 230 I CB -1.572 36.449 38.000 0.035 0.000 1.006 230 I HN 0.318 nan 8.210 nan 0.000 0.413 231 S N -1.052 114.711 115.700 0.104 0.000 2.387 231 S HA -0.236 4.233 4.470 -0.002 0.000 0.226 231 S C 1.911 176.583 174.600 0.119 0.000 1.026 231 S CA 0.798 59.045 58.200 0.079 0.000 0.972 231 S CB -1.247 61.985 63.200 0.052 0.000 0.814 231 S HN 0.590 nan 8.310 nan 0.000 0.477 232 W N 2.327 123.653 121.300 0.043 0.000 2.338 232 W HA -0.060 4.599 4.660 -0.002 0.000 0.304 232 W C 1.704 178.207 176.519 -0.026 0.000 1.212 232 W CA 1.440 58.812 57.345 0.044 0.000 1.264 232 W CB -0.392 29.189 29.460 0.202 0.000 1.142 232 W HN 0.253 nan 8.180 nan 0.000 0.512 233 I N 0.639 121.206 120.570 -0.006 0.000 2.076 233 I HA -0.406 3.763 4.170 -0.002 0.000 0.237 233 I C 2.314 178.167 176.117 -0.440 0.000 1.059 233 I CA 2.230 63.339 61.300 -0.318 0.000 1.317 233 I CB -1.035 36.913 38.000 -0.086 0.000 1.037 233 I HN 0.068 nan 8.210 nan 0.000 0.398 234 N N 0.689 119.241 118.700 -0.246 0.000 2.061 234 N HA -0.214 4.525 4.740 -0.002 0.000 0.193 234 N C 1.592 176.937 175.510 -0.275 0.000 1.030 234 N CA 1.405 54.313 53.050 -0.236 0.000 0.856 234 N CB -0.154 38.256 38.487 -0.127 0.000 1.023 234 N HN 0.336 nan 8.380 nan 0.000 0.424 235 N N 0.724 119.269 118.700 -0.258 0.000 2.104 235 N HA -0.122 4.617 4.740 -0.002 0.000 0.190 235 N C 1.794 177.084 175.510 -0.366 0.000 1.024 235 N CA 0.742 53.635 53.050 -0.261 0.000 0.853 235 N CB -0.704 37.661 38.487 -0.202 0.000 1.008 235 N HN 0.078 nan 8.380 nan 0.000 0.424 236 V N 1.624 121.171 119.914 -0.613 0.000 2.295 236 V HA -0.164 3.955 4.120 -0.002 0.000 0.246 236 V C 2.240 177.987 176.094 -0.577 0.000 1.049 236 V CA 1.230 63.143 62.300 -0.645 0.000 1.024 236 V CB -0.375 30.876 31.823 -0.953 0.000 0.648 236 V HN 0.246 nan 8.190 nan 0.000 0.447 237 I N 0.175 120.315 120.570 -0.717 0.000 2.315 237 I HA -0.190 3.979 4.170 -0.002 0.000 0.248 237 I C 2.696 178.649 176.117 -0.274 0.000 1.117 237 I CA 1.171 62.008 61.300 -0.772 0.000 1.404 237 I CB -0.658 36.789 38.000 -0.921 0.000 1.071 237 I HN 0.288 nan 8.210 nan 0.000 0.419 238 A N 0.651 123.338 122.820 -0.222 0.000 1.903 238 A HA -0.278 4.041 4.320 -0.002 0.000 0.219 238 A C 2.476 180.024 177.584 -0.059 0.000 1.191 238 A CA 2.670 54.639 52.037 -0.113 0.000 0.638 238 A CB -0.914 18.010 19.000 -0.127 0.000 0.823 238 A HN 0.431 nan 8.150 nan 0.000 0.451 239 S N -0.252 115.396 115.700 -0.087 0.000 2.402 239 S HA -0.049 4.420 4.470 -0.002 0.000 0.229 239 S C 0.801 175.419 174.600 0.030 0.000 1.021 239 S CA 0.450 58.626 58.200 -0.039 0.000 0.974 239 S CB -0.617 62.545 63.200 -0.064 0.000 0.800 239 S HN 0.736 nan 8.310 nan 0.000 0.484 240 N N 0.000 118.754 118.700 0.090 0.000 1.763 240 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 240 N CA 0.000 53.211 53.050 0.269 0.000 0.885 240 N CB 0.000 38.649 38.487 0.270 0.000 1.341 240 N HN 0.000 nan 8.380 nan 0.000 0.667