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 2a7c_1_A 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 0.000 176.121 176.094 0.045 0.000 1.182 1 V CA 0.000 62.324 62.300 0.040 0.000 1.235 1 V CB 0.000 31.832 31.823 0.015 0.000 1.184 2 V N 3.225 123.170 119.914 0.051 0.000 2.509 2 V HA 0.699 5.034 4.120 0.358 0.000 0.284 2 V C 1.334 177.460 176.094 0.053 0.000 1.047 2 V CA 0.895 63.225 62.300 0.049 0.000 0.952 2 V CB 1.123 32.974 31.823 0.048 0.000 0.988 2 V HN 1.647 nan 8.190 nan 0.000 0.469 3 G N 3.495 112.326 108.800 0.052 0.000 2.198 3 G HA2 -0.145 4.030 3.960 0.358 0.000 0.260 3 G HA3 -0.145 4.030 3.960 0.358 0.000 0.260 3 G C 0.466 175.409 174.900 0.073 0.000 1.025 3 G CA 0.077 45.212 45.100 0.059 0.000 0.769 3 G HN 1.323 nan 8.290 nan 0.000 0.507 4 G N -1.047 107.793 108.800 0.067 0.000 2.557 4 G HA2 0.851 5.026 3.960 0.358 0.000 0.292 4 G HA3 0.851 5.026 3.960 0.358 0.000 0.292 4 G C 0.274 175.218 174.900 0.075 0.000 1.237 4 G CA 0.558 45.705 45.100 0.078 0.000 0.978 4 G HN 1.343 nan 8.290 nan 0.000 0.498 5 T N -2.530 112.074 114.554 0.085 0.000 2.924 5 T HA 0.536 5.101 4.350 0.358 0.000 0.291 5 T C -0.368 174.367 174.700 0.058 0.000 1.045 5 T CA -0.752 61.392 62.100 0.072 0.000 1.015 5 T CB 2.234 71.153 68.868 0.085 0.000 1.103 5 T HN 0.547 nan 8.240 nan 0.000 0.496 6 E N 0.764 120.998 120.200 0.056 0.000 2.366 6 E HA 0.432 4.997 4.350 0.358 0.000 0.266 6 E C 0.206 176.863 176.600 0.095 0.000 1.015 6 E CA -0.657 55.784 56.400 0.068 0.000 0.906 6 E CB 0.458 30.215 29.700 0.095 0.000 0.979 6 E HN 0.852 nan 8.360 nan 0.000 0.443 7 A N 4.995 127.891 122.820 0.127 0.000 2.425 7 A HA 0.076 4.611 4.320 0.358 0.000 0.249 7 A C 0.023 177.689 177.584 0.137 0.000 1.084 7 A CA -0.555 51.579 52.037 0.162 0.000 0.781 7 A CB 0.508 19.675 19.000 0.278 0.000 1.019 7 A HN 0.672 nan 8.150 nan 0.000 0.490 8 Q N 0.793 120.581 119.800 -0.019 0.000 2.395 8 Q HA 0.037 4.591 4.340 0.358 0.000 0.271 8 Q C 1.158 177.085 176.000 -0.123 0.000 1.026 8 Q CA 0.068 55.811 55.803 -0.100 0.000 0.900 8 Q CB 0.406 29.046 28.738 -0.164 0.000 1.266 8 Q HN 0.846 nan 8.270 nan 0.000 0.430 9 R N 1.701 122.072 120.500 -0.215 0.000 2.170 9 R HA -0.186 4.369 4.340 0.358 0.000 0.242 9 R C 0.598 176.918 176.300 0.034 0.000 1.145 9 R CA 1.817 57.807 56.100 -0.183 0.000 0.984 9 R CB 0.222 30.444 30.300 -0.131 0.000 0.869 9 R HN 0.661 nan 8.270 nan 0.000 0.455 10 N N -1.641 117.008 118.700 -0.086 0.000 2.235 10 N HA 0.066 5.021 4.740 0.358 0.000 0.231 10 N C 0.338 175.670 175.510 -0.296 0.000 1.177 10 N CA -0.157 52.791 53.050 -0.170 0.000 0.874 10 N CB 0.744 39.066 38.487 -0.276 0.000 1.097 10 N HN -0.128 nan 8.380 nan 0.000 0.518 11 S N -0.435 115.008 115.700 -0.428 0.000 2.377 11 S HA 0.065 4.750 4.470 0.358 0.000 0.223 11 S C -0.270 173.708 174.600 -1.035 0.000 1.030 11 S CA 0.599 58.254 58.200 -0.909 0.000 0.970 11 S CB -0.151 62.242 63.200 -1.345 0.000 0.830 11 S HN 0.616 nan 8.310 nan 0.000 0.473 12 W N 1.973 123.152 121.300 -0.201 0.000 1.950 12 W HA 0.383 5.261 4.660 0.363 0.000 0.289 12 W C -2.259 174.235 176.519 -0.041 0.000 0.883 12 W CA -1.574 55.643 57.345 -0.213 0.000 2.031 12 W CB 0.427 29.714 29.460 -0.288 0.000 2.266 12 W HN 0.096 nan 8.180 nan 0.000 0.400 13 P HA -0.124 nan 4.420 nan 0.000 0.237 13 P C 1.366 178.760 177.300 0.157 0.000 1.178 13 P CA 1.247 64.419 63.100 0.120 0.000 0.766 13 P CB 0.284 32.001 31.700 0.029 0.000 0.876 14 S N -1.904 113.913 115.700 0.196 0.000 2.558 14 S HA -0.000 4.684 4.470 0.358 0.000 0.217 14 S C 1.087 175.811 174.600 0.207 0.000 0.975 14 S CA -0.286 58.027 58.200 0.189 0.000 0.912 14 S CB -0.679 62.638 63.200 0.195 0.000 0.776 14 S HN 0.065 nan 8.310 nan 0.000 0.526 15 Q N 1.896 121.846 119.800 0.251 0.000 2.311 15 Q HA 0.474 5.028 4.340 0.358 0.000 0.272 15 Q C -0.404 175.763 176.000 0.278 0.000 1.012 15 Q CA -0.268 55.679 55.803 0.240 0.000 0.891 15 Q CB 0.378 29.236 28.738 0.200 0.000 1.201 15 Q HN 0.607 nan 8.270 nan 0.000 0.391 16 I N -0.170 120.569 120.570 0.282 0.000 2.957 16 I HA 0.664 5.048 4.170 0.358 0.000 0.310 16 I C -0.738 175.611 176.117 0.386 0.000 1.063 16 I CA -0.778 60.685 61.300 0.272 0.000 1.033 16 I CB 2.358 40.440 38.000 0.136 0.000 1.230 16 I HN 0.456 nan 8.210 nan 0.000 0.447 17 S N 3.624 119.449 115.700 0.208 0.000 2.433 17 S HA 0.669 5.353 4.470 0.358 0.000 0.310 17 S C -0.842 173.787 174.600 0.049 0.000 1.097 17 S CA -0.553 57.722 58.200 0.125 0.000 1.103 17 S CB 0.485 63.539 63.200 -0.244 0.000 0.992 17 S HN 0.721 nan 8.310 nan 0.000 0.469 18 L N 5.977 127.211 121.223 0.019 0.000 2.264 18 L HA 0.539 5.094 4.340 0.358 0.000 0.289 18 L C -0.450 176.447 176.870 0.045 0.000 1.044 18 L CA 0.424 55.276 54.840 0.019 0.000 0.807 18 L CB 1.013 43.059 42.059 -0.023 0.000 1.192 18 L HN 0.744 nan 8.230 nan 0.000 0.425 19 Q N 4.311 124.220 119.800 0.182 0.000 2.387 19 Q HA 0.480 5.035 4.340 0.358 0.000 0.273 19 Q C -1.661 174.630 176.000 0.485 0.000 1.089 19 Q CA -0.794 55.152 55.803 0.238 0.000 0.824 19 Q CB 2.599 31.431 28.738 0.158 0.000 1.367 19 Q HN 0.657 nan 8.270 nan 0.000 0.443 20 Y N -1.882 118.602 120.300 0.307 0.000 2.524 20 Y HA 0.721 5.476 4.550 0.341 0.000 0.344 20 Y C -0.685 175.214 175.900 -0.002 0.000 1.012 20 Y CA -1.559 56.605 58.100 0.107 0.000 1.068 20 Y CB 1.093 39.433 38.460 -0.200 0.000 1.249 20 Y HN 0.505 nan 8.280 nan 0.000 0.468 21 R N 1.531 121.864 120.500 -0.277 0.000 2.389 21 R HA 0.474 5.029 4.340 0.358 0.000 0.295 21 R C -0.965 175.115 176.300 -0.366 0.000 1.075 21 R CA 0.221 55.817 56.100 -0.840 0.000 1.005 21 R CB 0.635 30.373 30.300 -0.937 0.000 0.987 21 R HN 0.771 nan 8.270 nan 0.000 0.452 22 S N 3.508 118.952 115.700 -0.426 0.000 2.620 22 S HA 0.511 5.196 4.470 0.358 0.000 0.244 22 S C 0.187 174.654 174.600 -0.221 0.000 1.192 22 S CA 0.223 58.295 58.200 -0.214 0.000 1.148 22 S CB 0.192 63.246 63.200 -0.243 0.000 1.106 22 S HN 1.096 nan 8.310 nan 0.000 0.474 23 G N 3.953 112.648 108.800 -0.175 0.000 2.596 23 G HA2 -0.335 3.839 3.960 0.358 0.000 0.304 23 G HA3 -0.335 3.839 3.960 0.358 0.000 0.304 23 G C 0.961 175.740 174.900 -0.202 0.000 1.189 23 G CA 0.800 45.809 45.100 -0.152 0.000 0.986 23 G HN 1.794 nan 8.290 nan 0.000 0.548 24 S N 0.072 115.672 115.700 -0.167 0.000 2.577 24 S HA 0.567 5.252 4.470 0.358 0.000 0.219 24 S C 0.878 175.364 174.600 -0.190 0.000 0.962 24 S CA 1.078 59.181 58.200 -0.162 0.000 0.921 24 S CB -0.012 63.131 63.200 -0.095 0.000 0.789 24 S HN 2.055 nan 8.310 nan 0.000 0.497 25 S N -0.500 115.051 115.700 -0.248 0.000 2.841 25 S HA 0.815 5.500 4.470 0.358 0.000 0.318 25 S C -1.573 172.770 174.600 -0.429 0.000 1.127 25 S CA -1.075 56.999 58.200 -0.210 0.000 0.883 25 S CB 0.328 63.475 63.200 -0.088 0.000 1.271 25 S HN 0.467 nan 8.310 nan 0.000 0.567 26 W N -0.172 121.038 121.300 -0.151 0.000 2.736 26 W HA 0.751 5.625 4.660 0.356 0.000 0.335 26 W C -0.360 176.008 176.519 -0.251 0.000 1.059 26 W CA -0.597 56.628 57.345 -0.199 0.000 1.226 26 W CB 2.185 31.568 29.460 -0.129 0.000 1.416 26 W HN 0.958 nan 8.180 nan 0.000 0.505 27 A N 1.860 124.549 122.820 -0.217 0.000 2.318 27 A HA 0.452 4.986 4.320 0.358 0.000 0.317 27 A C -1.248 176.244 177.584 -0.153 0.000 1.159 27 A CA -0.805 51.058 52.037 -0.290 0.000 0.799 27 A CB 0.369 18.998 19.000 -0.618 0.000 1.194 27 A HN 0.765 nan 8.150 nan 0.000 0.479 28 H N 1.375 120.396 119.070 -0.081 0.000 2.964 28 H HA 0.280 4.981 4.556 0.241 0.000 0.328 28 H C 0.956 176.357 175.328 0.121 0.000 1.030 28 H CA 1.874 57.918 56.048 -0.007 0.000 1.445 28 H CB 0.998 30.712 29.762 -0.080 0.000 1.449 28 H HN 0.576 nan 8.280 nan 0.000 0.581 29 T N 3.010 117.374 114.554 -0.317 0.000 2.964 29 T HA 0.249 4.814 4.350 0.358 0.000 0.250 29 T C -0.483 174.104 174.700 -0.188 0.000 0.982 29 T CA 0.506 62.585 62.100 -0.034 0.000 0.959 29 T CB 0.188 69.255 68.868 0.331 0.000 1.141 29 T HN 0.624 nan 8.240 nan 0.000 0.494 30 c N -0.062 118.264 118.600 -0.458 0.000 3.311 30 c HA 0.759 5.544 4.570 0.358 0.000 0.325 30 c C 0.710 174.783 174.090 -0.029 0.000 1.352 30 c CA -1.070 55.173 56.329 -0.143 0.000 1.308 30 c CB 1.186 43.637 42.510 -0.100 0.000 1.619 30 c HN 0.540 nan 8.230 nan 0.000 0.469 31 G N -0.173 108.718 108.800 0.152 0.000 2.535 31 G HA2 0.780 4.955 3.960 0.358 0.000 0.303 31 G HA3 0.780 4.955 3.960 0.358 0.000 0.303 31 G C -0.247 174.708 174.900 0.093 0.000 1.237 31 G CA 0.239 45.475 45.100 0.227 0.000 0.986 31 G HN 1.434 nan 8.290 nan 0.000 0.494 32 G N -2.239 106.630 108.800 0.114 0.000 2.559 32 G HA2 0.531 4.706 3.960 0.358 0.000 0.291 32 G HA3 0.531 4.706 3.960 0.358 0.000 0.291 32 G C -1.363 173.588 174.900 0.084 0.000 1.424 32 G CA -0.403 44.733 45.100 0.060 0.000 0.786 32 G HN 0.666 nan 8.290 nan 0.000 0.485 33 T N 0.881 115.474 114.554 0.065 0.000 2.809 33 T HA 0.437 5.002 4.350 0.358 0.000 0.284 33 T C -0.425 174.329 174.700 0.091 0.000 0.992 33 T CA -0.356 61.793 62.100 0.081 0.000 0.957 33 T CB 1.579 70.477 68.868 0.050 0.000 0.942 33 T HN 0.514 nan 8.240 nan 0.000 0.439 34 L N 5.486 126.772 121.223 0.106 0.000 2.477 34 L HA 0.354 4.908 4.340 0.358 0.000 0.272 34 L C 0.860 177.791 176.870 0.102 0.000 1.157 34 L CA 0.377 55.279 54.840 0.103 0.000 0.889 34 L CB -0.097 42.020 42.059 0.097 0.000 1.158 34 L HN 0.781 nan 8.230 nan 0.000 0.473 35 I N 0.715 121.351 120.570 0.111 0.000 4.312 35 I HA 0.402 4.787 4.170 0.358 0.000 0.324 35 I C 0.491 176.663 176.117 0.093 0.000 1.298 35 I CA -0.231 61.121 61.300 0.087 0.000 1.231 35 I CB 0.060 38.094 38.000 0.056 0.000 1.152 35 I HN 0.380 nan 8.210 nan 0.000 0.421 36 R N 1.114 121.705 120.500 0.152 0.000 2.855 36 R HA 0.408 4.963 4.340 0.358 0.000 0.266 36 R C 0.145 176.527 176.300 0.137 0.000 1.034 36 R CA -0.635 55.560 56.100 0.159 0.000 0.944 36 R CB 0.879 31.337 30.300 0.263 0.000 1.219 36 R HN 0.070 nan 8.270 nan 0.000 0.474 37 Q N 0.855 120.715 119.800 0.101 0.000 2.291 37 Q HA -0.131 4.423 4.340 0.358 0.000 0.206 37 Q C 0.609 176.628 176.000 0.032 0.000 0.976 37 Q CA 1.545 57.383 55.803 0.059 0.000 0.875 37 Q CB 0.114 28.876 28.738 0.040 0.000 0.927 37 Q HN 0.429 nan 8.270 nan 0.000 0.450 38 N N -1.814 116.908 118.700 0.037 0.000 2.299 38 N HA 0.032 4.987 4.740 0.358 0.000 0.246 38 N C -1.334 174.019 175.510 -0.261 0.000 1.254 38 N CA -0.152 52.828 53.050 -0.117 0.000 0.879 38 N CB 0.047 38.422 38.487 -0.186 0.000 1.214 38 N HN 0.051 nan 8.380 nan 0.000 0.510 39 W N 0.195 121.485 121.300 -0.017 0.000 2.998 39 W HA 0.619 5.488 4.660 0.347 0.000 0.335 39 W C -0.932 175.578 176.519 -0.016 0.000 1.110 39 W CA -0.757 56.572 57.345 -0.025 0.000 1.230 39 W CB 1.992 31.428 29.460 -0.040 0.000 1.405 39 W HN -0.321 nan 8.180 nan 0.000 0.493 40 V N 4.375 124.436 119.914 0.245 0.000 2.604 40 V HA 0.449 4.784 4.120 0.358 0.000 0.305 40 V C -0.221 175.957 176.094 0.141 0.000 1.043 40 V CA -1.163 61.225 62.300 0.146 0.000 0.888 40 V CB 1.864 33.729 31.823 0.071 0.000 0.995 40 V HN 0.605 nan 8.190 nan 0.000 0.429 41 M N 4.096 123.751 119.600 0.092 0.000 2.157 41 M HA 0.583 5.278 4.480 0.358 0.000 0.354 41 M C -0.324 175.983 176.300 0.011 0.000 1.170 41 M CA 0.437 55.773 55.300 0.060 0.000 1.060 41 M CB 1.270 33.900 32.600 0.051 0.000 1.615 41 M HN 0.853 nan 8.290 nan 0.000 0.460 42 T N 2.780 117.316 114.554 -0.031 0.000 2.654 42 T HA 0.811 5.376 4.350 0.358 0.000 0.289 42 T C -1.454 173.136 174.700 -0.183 0.000 1.062 42 T CA -0.492 61.547 62.100 -0.102 0.000 1.041 42 T CB 1.433 70.223 68.868 -0.131 0.000 1.417 42 T HN 0.788 nan 8.240 nan 0.000 0.510 43 A N 0.601 123.251 122.820 -0.283 0.000 2.331 43 A HA 0.707 5.242 4.320 0.358 0.000 0.283 43 A C 1.520 178.782 177.584 -0.536 0.000 1.142 43 A CA 0.241 52.023 52.037 -0.424 0.000 0.812 43 A CB 0.227 18.901 19.000 -0.544 0.000 1.074 43 A HN 1.179 nan 8.150 nan 0.000 0.497 44 A N 1.415 123.828 122.820 -0.677 0.000 1.917 44 A HA -0.222 4.312 4.320 0.358 0.000 0.219 44 A C 1.850 178.985 177.584 -0.748 0.000 1.182 44 A CA 2.020 53.546 52.037 -0.853 0.000 0.633 44 A CB -1.146 16.942 19.000 -1.521 0.000 0.819 44 A HN 1.128 nan 8.150 nan 0.000 0.448 45 H N -1.832 116.801 119.070 -0.728 0.000 2.491 45 H HA -0.086 4.694 4.556 0.372 0.000 0.290 45 H C 1.854 177.139 175.328 -0.071 0.000 1.050 45 H CA 1.366 57.301 56.048 -0.188 0.000 1.309 45 H CB -0.700 29.081 29.762 0.033 0.000 1.392 45 H HN 0.434 nan 8.280 nan 0.000 0.554 46 c N 1.513 119.819 118.600 -0.491 0.000 2.432 46 c HA -0.014 4.770 4.570 0.358 0.000 0.282 46 c C 2.359 176.344 174.090 -0.176 0.000 1.388 46 c CA 0.840 56.992 56.329 -0.295 0.000 1.777 46 c CB -0.618 41.668 42.510 -0.374 0.000 1.882 46 c HN 0.687 nan 8.230 nan 0.000 0.520 47 V N -3.111 116.673 119.914 -0.216 0.000 3.085 47 V HA 0.278 4.613 4.120 0.358 0.000 0.345 47 V C 0.827 176.963 176.094 0.070 0.000 1.397 47 V CA 0.359 62.547 62.300 -0.187 0.000 1.165 47 V CB -0.554 31.010 31.823 -0.431 0.000 1.153 47 V HN 0.195 nan 8.190 nan 0.000 0.495 48 D N 1.700 122.181 120.400 0.135 0.000 2.144 48 D HA -0.037 4.818 4.640 0.358 0.000 0.200 48 D C 1.201 177.610 176.300 0.181 0.000 0.978 48 D CA 0.987 55.111 54.000 0.207 0.000 0.833 48 D CB 0.136 41.097 40.800 0.269 0.000 0.961 48 D HN 0.519 nan 8.370 nan 0.000 0.470 49 R N 1.027 121.640 120.500 0.187 0.000 2.490 49 R HA 0.116 4.671 4.340 0.358 0.000 0.280 49 R C 0.376 176.760 176.300 0.140 0.000 1.077 49 R CA -0.225 55.946 56.100 0.119 0.000 1.065 49 R CB 0.516 30.832 30.300 0.027 0.000 1.003 49 R HN -0.178 nan 8.270 nan 0.000 0.470 50 E N 2.483 122.717 120.200 0.056 0.000 2.773 50 E HA 0.051 4.616 4.350 0.358 0.000 0.302 50 E C -0.586 175.983 176.600 -0.052 0.000 1.574 50 E CA 0.149 56.574 56.400 0.041 0.000 1.775 50 E CB -0.428 29.285 29.700 0.022 0.000 1.413 50 E HN 0.308 nan 8.360 nan 0.000 0.471 51 L N -0.668 120.452 121.223 -0.170 0.000 2.400 51 L HA 0.447 5.002 4.340 0.358 0.000 0.264 51 L C 0.569 177.138 176.870 -0.502 0.000 1.061 51 L CA -0.944 53.629 54.840 -0.446 0.000 0.799 51 L CB 1.380 42.964 42.059 -0.791 0.000 1.240 51 L HN -0.113 nan 8.230 nan 0.000 0.461 52 T N 1.086 115.408 114.554 -0.386 0.000 2.743 52 T HA 0.492 5.057 4.350 0.358 0.000 0.293 52 T C -0.653 173.963 174.700 -0.140 0.000 0.945 52 T CA -0.047 61.952 62.100 -0.169 0.000 1.030 52 T CB 0.017 68.847 68.868 -0.063 0.000 0.912 52 T HN 0.093 nan 8.240 nan 0.000 0.483 53 F N 2.857 122.963 119.950 0.259 0.000 2.492 53 F HA 0.661 5.399 4.527 0.351 0.000 0.327 53 F C 0.734 176.667 175.800 0.222 0.000 1.079 53 F CA -1.216 56.950 58.000 0.277 0.000 0.967 53 F CB 1.628 40.715 39.000 0.145 0.000 1.169 53 F HN 0.441 nan 8.300 nan 0.000 0.472 54 R N 0.374 121.060 120.500 0.311 0.000 2.867 54 R HA 0.921 5.476 4.340 0.358 0.000 0.268 54 R C -2.266 174.029 176.300 -0.008 0.000 1.014 54 R CA -0.951 55.135 56.100 -0.023 0.000 0.946 54 R CB 1.728 31.715 30.300 -0.522 0.000 1.208 54 R HN 0.426 nan 8.270 nan 0.000 0.477 55 V N 1.669 121.549 119.914 -0.056 0.000 2.513 55 V HA 0.434 4.769 4.120 0.358 0.000 0.299 55 V C -0.632 175.404 176.094 -0.098 0.000 1.035 55 V CA -0.749 61.523 62.300 -0.046 0.000 0.889 55 V CB 2.010 33.817 31.823 -0.027 0.000 0.988 55 V HN 0.572 nan 8.190 nan 0.000 0.440 56 V N 5.408 125.258 119.914 -0.107 0.000 2.409 56 V HA 0.549 4.884 4.120 0.358 0.000 0.291 56 V C -0.074 175.947 176.094 -0.121 0.000 1.020 56 V CA -0.645 61.529 62.300 -0.211 0.000 0.848 56 V CB 1.592 33.252 31.823 -0.272 0.000 0.990 56 V HN 0.727 nan 8.190 nan 0.000 0.430 57 V N 1.585 121.417 119.914 -0.137 0.000 2.834 57 V HA 0.987 5.321 4.120 0.358 0.000 0.313 57 V C 1.012 177.074 176.094 -0.053 0.000 1.060 57 V CA 0.102 62.383 62.300 -0.031 0.000 0.989 57 V CB 1.118 32.937 31.823 -0.007 0.000 1.041 57 V HN 1.599 nan 8.190 nan 0.000 0.459 58 G N 1.273 110.107 108.800 0.056 0.000 2.198 58 G HA2 -0.259 3.916 3.960 0.358 0.000 0.260 58 G HA3 -0.259 3.916 3.960 0.358 0.000 0.260 58 G C -0.055 174.865 174.900 0.033 0.000 1.025 58 G CA 0.712 45.851 45.100 0.065 0.000 0.769 58 G HN 1.432 nan 8.290 nan 0.000 0.507 59 E N -0.990 119.278 120.200 0.114 0.000 2.227 59 E HA 0.650 5.215 4.350 0.358 0.000 0.282 59 E C 0.773 177.635 176.600 0.435 0.000 1.015 59 E CA -0.691 55.794 56.400 0.142 0.000 0.823 59 E CB 0.790 30.483 29.700 -0.012 0.000 1.081 59 E HN 0.408 nan 8.360 nan 0.000 0.396 60 H N 2.942 122.173 119.070 0.268 0.000 2.381 60 H HA 0.344 5.117 4.556 0.362 0.000 0.252 60 H C -0.494 175.096 175.328 0.435 0.000 0.920 60 H CA 0.054 56.314 56.048 0.353 0.000 1.100 60 H CB 0.612 30.473 29.762 0.165 0.000 1.435 60 H HN 0.384 nan 8.280 nan 0.000 0.454 61 N N 1.085 119.905 118.700 0.201 0.000 2.443 61 N HA 0.105 5.060 4.740 0.358 0.000 0.269 61 N C 0.500 176.008 175.510 -0.004 0.000 0.985 61 N CA -0.123 52.987 53.050 0.100 0.000 0.921 61 N CB 1.293 39.849 38.487 0.115 0.000 1.195 61 N HN 0.355 nan 8.380 nan 0.000 0.492 62 L N 2.973 124.118 121.223 -0.130 0.000 2.265 62 L HA -0.088 4.467 4.340 0.358 0.000 0.215 62 L C 0.685 177.499 176.870 -0.094 0.000 1.117 62 L CA 1.223 55.914 54.840 -0.248 0.000 0.782 62 L CB -0.088 41.747 42.059 -0.375 0.000 0.914 62 L HN 0.549 nan 8.230 nan 0.000 0.441 63 N N -1.784 116.893 118.700 -0.037 0.000 2.187 63 N HA 0.133 5.087 4.740 0.358 0.000 0.212 63 N C -0.374 175.143 175.510 0.012 0.000 1.152 63 N CA -0.127 52.918 53.050 -0.009 0.000 0.872 63 N CB 0.732 39.218 38.487 -0.002 0.000 1.025 63 N HN 0.275 nan 8.380 nan 0.000 0.514 64 Q N 0.124 119.938 119.800 0.023 0.000 2.421 64 Q HA 0.276 4.831 4.340 0.358 0.000 0.280 64 Q C -1.430 174.594 176.000 0.040 0.000 1.085 64 Q CA -0.989 54.834 55.803 0.033 0.000 0.807 64 Q CB 1.736 30.500 28.738 0.044 0.000 1.405 64 Q HN 0.006 nan 8.270 nan 0.000 0.419 65 N N 1.211 119.932 118.700 0.035 0.000 2.431 65 N HA -0.005 4.950 4.740 0.358 0.000 0.265 65 N C -0.336 175.187 175.510 0.022 0.000 1.184 65 N CA 0.558 53.629 53.050 0.035 0.000 0.943 65 N CB 0.647 39.149 38.487 0.026 0.000 1.080 65 N HN 0.510 nan 8.380 nan 0.000 0.477 66 D N 2.788 123.194 120.400 0.011 0.000 2.333 66 D HA 0.096 4.951 4.640 0.358 0.000 0.208 66 D C 1.017 177.264 176.300 -0.088 0.000 0.984 66 D CA 0.893 54.878 54.000 -0.025 0.000 0.873 66 D CB 0.063 40.852 40.800 -0.019 0.000 0.935 66 D HN 0.814 nan 8.370 nan 0.000 0.521 67 G N 1.072 109.832 108.800 -0.068 0.000 2.159 67 G HA2 -0.303 3.871 3.960 0.358 0.000 0.256 67 G HA3 -0.303 3.871 3.960 0.358 0.000 0.256 67 G C 1.039 175.856 174.900 -0.138 0.000 0.977 67 G CA 1.217 46.268 45.100 -0.081 0.000 0.652 67 G HN 0.436 nan 8.290 nan 0.000 0.531 68 T N -2.736 111.703 114.554 -0.192 0.000 3.087 68 T HA 0.463 5.027 4.350 0.358 0.000 0.283 68 T C 0.375 174.974 174.700 -0.169 0.000 0.956 68 T CA 0.570 62.514 62.100 -0.259 0.000 0.894 68 T CB 0.863 69.364 68.868 -0.611 0.000 1.160 68 T HN 0.317 nan 8.240 nan 0.000 0.532 69 E N 2.018 122.116 120.200 -0.171 0.000 2.366 69 E HA 0.488 5.052 4.350 0.358 0.000 0.266 69 E C -0.358 176.042 176.600 -0.333 0.000 1.051 69 E CA -0.012 56.202 56.400 -0.310 0.000 0.884 69 E CB 0.597 30.005 29.700 -0.488 0.000 1.006 69 E HN 0.471 nan 8.360 nan 0.000 0.417 70 Q N 1.575 121.130 119.800 -0.408 0.000 2.337 70 Q HA 0.405 4.959 4.340 0.358 0.000 0.270 70 Q C -1.330 174.401 176.000 -0.449 0.000 1.043 70 Q CA -0.689 54.935 55.803 -0.297 0.000 0.794 70 Q CB 1.600 30.266 28.738 -0.122 0.000 1.281 70 Q HN 0.494 nan 8.270 nan 0.000 0.446 71 Y N 0.635 120.873 120.300 -0.104 0.000 2.335 71 Y HA 0.600 5.364 4.550 0.356 0.000 0.338 71 Y C -0.269 175.541 175.900 -0.149 0.000 0.977 71 Y CA -0.907 57.092 58.100 -0.169 0.000 1.114 71 Y CB 1.477 39.799 38.460 -0.229 0.000 1.182 71 Y HN 0.272 nan 8.280 nan 0.000 0.463 72 V N 2.244 122.134 119.914 -0.040 0.000 2.733 72 V HA 0.617 4.951 4.120 0.358 0.000 0.306 72 V C 0.328 176.384 176.094 -0.062 0.000 1.084 72 V CA -1.213 61.059 62.300 -0.048 0.000 0.905 72 V CB 1.869 33.662 31.823 -0.050 0.000 1.010 72 V HN 0.967 nan 8.190 nan 0.000 0.424 73 G N 2.146 110.924 108.800 -0.038 0.000 2.544 73 G HA2 0.422 4.597 3.960 0.358 0.000 0.242 73 G HA3 0.422 4.597 3.960 0.358 0.000 0.242 73 G C -0.403 174.497 174.900 -0.001 0.000 1.247 73 G CA -0.232 44.868 45.100 -0.001 0.000 0.840 73 G HN 0.612 nan 8.290 nan 0.000 0.578 74 V N 1.715 121.659 119.914 0.049 0.000 2.385 74 V HA 0.149 4.483 4.120 0.358 0.000 0.269 74 V C 1.135 177.240 176.094 0.018 0.000 1.043 74 V CA -0.081 62.235 62.300 0.027 0.000 0.906 74 V CB 1.165 33.045 31.823 0.094 0.000 0.995 74 V HN 1.012 nan 8.190 nan 0.000 0.467 75 Q N 4.278 124.045 119.800 -0.055 0.000 2.259 75 Q HA 0.170 4.725 4.340 0.358 0.000 0.201 75 Q C 0.739 176.711 176.000 -0.047 0.000 0.938 75 Q CA 0.852 56.621 55.803 -0.056 0.000 0.872 75 Q CB 0.517 29.190 28.738 -0.109 0.000 0.971 75 Q HN 0.664 nan 8.270 nan 0.000 0.494 76 K N 0.259 120.610 120.400 -0.081 0.000 2.523 76 K HA 0.426 4.961 4.320 0.358 0.000 0.257 76 K C -1.775 174.819 176.600 -0.010 0.000 0.932 76 K CA -0.491 55.773 56.287 -0.039 0.000 0.812 76 K CB 1.581 34.045 32.500 -0.059 0.000 1.326 76 K HN 0.053 nan 8.250 nan 0.000 0.433 77 I N 3.871 124.469 120.570 0.047 0.000 2.389 77 I HA 0.296 4.680 4.170 0.358 0.000 0.288 77 I C -0.805 175.377 176.117 0.109 0.000 0.999 77 I CA -1.131 60.207 61.300 0.064 0.000 1.129 77 I CB 1.990 40.014 38.000 0.040 0.000 1.288 77 I HN 0.196 nan 8.210 nan 0.000 0.444 78 V N 7.365 127.374 119.914 0.159 0.000 2.304 78 V HA 0.303 4.638 4.120 0.358 0.000 0.278 78 V C 0.196 176.438 176.094 0.247 0.000 1.018 78 V CA -0.653 61.757 62.300 0.184 0.000 0.814 78 V CB 1.455 33.376 31.823 0.162 0.000 1.021 78 V HN 0.397 nan 8.190 nan 0.000 0.440 79 V N 3.666 123.698 119.914 0.198 0.000 2.785 79 V HA 0.251 4.586 4.120 0.358 0.000 0.300 79 V C 0.672 176.894 176.094 0.213 0.000 1.062 79 V CA -0.676 61.723 62.300 0.165 0.000 1.029 79 V CB 1.232 33.122 31.823 0.112 0.000 1.024 79 V HN 0.811 nan 8.190 nan 0.000 0.477 80 H N 6.766 125.789 119.070 -0.078 0.000 3.034 80 H HA 0.040 4.809 4.556 0.355 0.000 0.324 80 H C -1.617 173.632 175.328 -0.131 0.000 1.015 80 H CA -1.210 54.616 56.048 -0.369 0.000 1.429 80 H CB 1.610 30.950 29.762 -0.704 0.000 1.429 80 H HN 0.373 nan 8.280 nan 0.000 0.585 81 P HA -0.131 nan 4.420 nan 0.000 0.225 81 P C 0.297 177.679 177.300 0.136 0.000 1.148 81 P CA 1.121 64.156 63.100 -0.108 0.000 0.779 81 P CB 0.020 31.590 31.700 -0.216 0.000 0.780 82 Y N -2.829 117.550 120.300 0.133 0.000 2.457 82 Y HA 0.148 4.914 4.550 0.359 0.000 0.263 82 Y C 1.292 177.142 175.900 -0.083 0.000 1.164 82 Y CA -1.848 56.116 58.100 -0.225 0.000 1.274 82 Y CB -1.267 36.634 38.460 -0.932 0.000 1.097 82 Y HN 0.063 nan 8.280 nan 0.000 0.523 83 W N 3.451 124.808 121.300 0.095 0.000 2.264 83 W HA 0.090 4.976 4.660 0.377 0.000 0.331 83 W C -0.567 176.006 176.519 0.090 0.000 1.364 83 W CA 0.314 57.730 57.345 0.118 0.000 1.253 83 W CB 0.609 30.121 29.460 0.087 0.000 1.215 83 W HN 0.076 nan 8.180 nan 0.000 0.561 84 N N 4.014 122.181 118.700 -0.888 0.000 2.504 84 N HA 0.053 5.007 4.740 0.358 0.000 0.280 84 N C 0.516 175.237 175.510 -1.316 0.000 1.052 84 N CA -0.193 52.354 53.050 -0.837 0.000 0.887 84 N CB 1.657 39.905 38.487 -0.398 0.000 1.323 84 N HN 0.447 nan 8.380 nan 0.000 0.509 85 T N 1.102 115.059 114.554 -0.996 0.000 2.849 85 T HA -0.081 4.484 4.350 0.358 0.000 0.270 85 T C 0.309 174.809 174.700 -0.333 0.000 1.066 85 T CA 1.389 63.158 62.100 -0.552 0.000 1.130 85 T CB -0.065 68.782 68.868 -0.035 0.000 0.864 85 T HN 0.480 nan 8.240 nan 0.000 0.481 86 D N 0.770 120.985 120.400 -0.308 0.000 2.328 86 D HA 0.114 4.968 4.640 0.358 0.000 0.221 86 D C 0.145 176.318 176.300 -0.212 0.000 1.072 86 D CA 0.291 54.174 54.000 -0.196 0.000 0.850 86 D CB 0.239 40.957 40.800 -0.137 0.000 0.922 86 D HN 0.351 nan 8.370 nan 0.000 0.516 87 D N 0.613 120.827 120.400 -0.310 0.000 2.846 87 D HA -0.013 4.842 4.640 0.358 0.000 0.279 87 D C 1.021 177.163 176.300 -0.263 0.000 1.222 87 D CA -0.333 53.520 54.000 -0.246 0.000 0.769 87 D CB 0.475 41.157 40.800 -0.197 0.000 1.299 87 D HN -0.235 nan 8.370 nan 0.000 0.537 88 V N 1.799 121.580 119.914 -0.222 0.000 2.490 88 V HA -0.159 4.175 4.120 0.358 0.000 0.250 88 V C 2.076 178.099 176.094 -0.120 0.000 1.061 88 V CA 2.542 64.811 62.300 -0.052 0.000 1.064 88 V CB -0.203 31.585 31.823 -0.058 0.000 0.670 88 V HN 0.482 nan 8.190 nan 0.000 0.461 89 A N -0.442 122.220 122.820 -0.264 0.000 2.121 89 A HA 0.093 4.628 4.320 0.358 0.000 0.218 89 A C 2.320 179.875 177.584 -0.048 0.000 1.154 89 A CA 1.566 53.477 52.037 -0.210 0.000 0.679 89 A CB -0.658 18.221 19.000 -0.201 0.000 0.795 89 A HN 0.819 nan 8.150 nan 0.000 0.458 90 A N -1.321 121.483 122.820 -0.027 0.000 2.066 90 A HA 0.419 4.953 4.320 0.358 0.000 0.218 90 A C 1.662 179.246 177.584 0.001 0.000 1.157 90 A CA 1.597 53.650 52.037 0.026 0.000 0.670 90 A CB -0.896 18.145 19.000 0.069 0.000 0.804 90 A HN 2.060 nan 8.150 nan 0.000 0.453 91 G N -2.577 106.252 108.800 0.047 0.000 2.512 91 G HA2 -0.028 4.146 3.960 0.358 0.000 0.210 91 G HA3 -0.028 4.146 3.960 0.358 0.000 0.210 91 G C 0.142 175.110 174.900 0.112 0.000 1.295 91 G CA -0.023 45.050 45.100 -0.046 0.000 0.934 91 G HN 1.129 nan 8.290 nan 0.000 0.554 92 Y N -1.546 118.814 120.300 0.101 0.000 4.490 92 Y HA -0.152 4.611 4.550 0.355 0.000 0.233 92 Y C 0.860 176.701 175.900 -0.099 0.000 1.101 92 Y CA 0.993 59.030 58.100 -0.105 0.000 2.010 92 Y CB -1.833 36.609 38.460 -0.030 0.000 1.622 92 Y HN 0.771 nan 8.280 nan 0.000 0.675 93 D N 1.667 122.027 120.400 -0.067 0.000 2.551 93 D HA 0.484 5.339 4.640 0.358 0.000 0.223 93 D C -0.069 175.958 176.300 -0.454 0.000 1.144 93 D CA 0.386 54.164 54.000 -0.370 0.000 1.025 93 D CB -0.340 40.373 40.800 -0.145 0.000 1.085 93 D HN 0.463 nan 8.370 nan 0.000 0.506 94 I N 0.739 121.002 120.570 -0.510 0.000 2.841 94 I HA 0.651 5.035 4.170 0.358 0.000 0.298 94 I C -1.929 174.026 176.117 -0.270 0.000 1.304 94 I CA -0.578 60.471 61.300 -0.418 0.000 1.019 94 I CB 1.751 39.399 38.000 -0.587 0.000 1.282 94 I HN 0.225 nan 8.210 nan 0.000 0.432 95 A N 7.028 129.802 122.820 -0.076 0.000 2.594 95 A HA 0.789 5.323 4.320 0.358 0.000 0.295 95 A C -2.135 175.549 177.584 0.166 0.000 1.071 95 A CA -0.536 51.558 52.037 0.095 0.000 0.685 95 A CB 1.716 20.674 19.000 -0.071 0.000 1.285 95 A HN 0.603 nan 8.150 nan 0.000 0.405 96 L N 1.607 122.974 121.223 0.239 0.000 2.329 96 L HA 0.592 5.146 4.340 0.358 0.000 0.279 96 L C -0.985 176.062 176.870 0.294 0.000 1.014 96 L CA -0.556 54.425 54.840 0.235 0.000 0.814 96 L CB 1.644 43.763 42.059 0.100 0.000 1.257 96 L HN 0.600 nan 8.230 nan 0.000 0.424 97 L N 3.611 124.992 121.223 0.264 0.000 2.298 97 L HA 0.538 5.092 4.340 0.358 0.000 0.284 97 L C -0.087 176.720 176.870 -0.105 0.000 1.013 97 L CA -0.511 54.373 54.840 0.074 0.000 0.824 97 L CB 1.709 43.760 42.059 -0.014 0.000 1.221 97 L HN 0.577 nan 8.230 nan 0.000 0.418 98 R N 3.701 123.894 120.500 -0.512 0.000 2.265 98 R HA 0.522 5.076 4.340 0.358 0.000 0.314 98 R C -0.761 175.232 176.300 -0.512 0.000 1.053 98 R CA -0.467 54.983 56.100 -1.082 0.000 0.931 98 R CB 0.683 30.170 30.300 -1.354 0.000 1.024 98 R HN 0.595 nan 8.270 nan 0.000 0.457 99 L N 3.624 124.588 121.223 -0.431 0.000 2.399 99 L HA 0.291 4.846 4.340 0.358 0.000 0.266 99 L C 1.388 178.141 176.870 -0.195 0.000 1.114 99 L CA -0.385 54.321 54.840 -0.224 0.000 0.804 99 L CB 1.403 43.368 42.059 -0.157 0.000 1.146 99 L HN 0.815 nan 8.230 nan 0.000 0.451 100 A N 1.755 124.505 122.820 -0.117 0.000 2.066 100 A HA -0.013 4.522 4.320 0.358 0.000 0.218 100 A C 0.705 178.243 177.584 -0.076 0.000 1.157 100 A CA 1.056 53.041 52.037 -0.087 0.000 0.670 100 A CB -0.060 18.912 19.000 -0.046 0.000 0.804 100 A HN 0.776 nan 8.150 nan 0.000 0.453 101 Q N -1.349 118.407 119.800 -0.073 0.000 2.451 101 Q HA 0.552 5.106 4.340 0.358 0.000 0.281 101 Q C -0.916 175.047 176.000 -0.061 0.000 1.099 101 Q CA -0.324 55.446 55.803 -0.055 0.000 0.806 101 Q CB 2.051 30.768 28.738 -0.034 0.000 1.419 101 Q HN 0.138 nan 8.270 nan 0.000 0.427 102 S N 0.766 116.440 115.700 -0.043 0.000 2.474 102 S HA 0.380 5.064 4.470 0.358 0.000 0.276 102 S C -0.033 174.557 174.600 -0.016 0.000 1.227 102 S CA -0.717 57.465 58.200 -0.029 0.000 1.050 102 S CB 0.212 63.403 63.200 -0.014 0.000 0.939 102 S HN 0.453 nan 8.310 nan 0.000 0.490 103 V N 2.635 122.542 119.914 -0.012 0.000 3.003 103 V HA 0.494 4.829 4.120 0.358 0.000 0.305 103 V C 0.349 176.446 176.094 0.006 0.000 1.078 103 V CA -0.476 61.821 62.300 -0.006 0.000 1.083 103 V CB 0.576 32.395 31.823 -0.006 0.000 1.039 103 V HN 0.671 nan 8.190 nan 0.000 0.481 104 T N 5.173 119.732 114.554 0.008 0.000 2.806 104 T HA 0.554 5.118 4.350 0.358 0.000 0.290 104 T C -0.044 174.671 174.700 0.025 0.000 0.966 104 T CA -0.278 61.832 62.100 0.016 0.000 1.060 104 T CB 0.682 69.559 68.868 0.015 0.000 0.927 104 T HN 0.603 nan 8.240 nan 0.000 0.485 105 L N 4.438 125.676 121.223 0.025 0.000 2.375 105 L HA 0.553 5.108 4.340 0.358 0.000 0.271 105 L C 0.473 177.357 176.870 0.024 0.000 1.107 105 L CA -0.613 54.244 54.840 0.027 0.000 0.806 105 L CB 0.501 42.573 42.059 0.022 0.000 1.146 105 L HN 0.825 nan 8.230 nan 0.000 0.447 106 N N -1.436 117.276 118.700 0.021 0.000 3.441 106 N HA 0.056 5.011 4.740 0.358 0.000 0.313 106 N C 0.123 175.587 175.510 -0.077 0.000 1.526 106 N CA -0.203 52.846 53.050 -0.003 0.000 0.871 106 N CB 0.360 38.881 38.487 0.057 0.000 1.779 106 N HN 0.323 nan 8.380 nan 0.000 0.529 107 S N -1.965 113.603 115.700 -0.219 0.000 2.507 107 S HA -0.078 4.606 4.470 0.358 0.000 0.235 107 S C 0.489 174.789 174.600 -0.501 0.000 0.988 107 S CA 0.720 58.678 58.200 -0.403 0.000 0.944 107 S CB -0.824 62.046 63.200 -0.551 0.000 0.762 107 S HN 0.552 nan 8.310 nan 0.000 0.526 108 Y N 0.734 121.025 120.300 -0.015 0.000 2.449 108 Y HA 0.512 5.273 4.550 0.352 0.000 0.254 108 Y C 0.277 176.191 175.900 0.023 0.000 1.140 108 Y CA -0.556 57.544 58.100 0.001 0.000 1.272 108 Y CB 0.565 39.026 38.460 0.003 0.000 1.114 108 Y HN 0.110 nan 8.280 nan 0.000 0.525 109 V N 1.887 121.871 119.914 0.117 0.000 2.462 109 V HA 0.406 4.741 4.120 0.358 0.000 0.288 109 V C -0.756 175.371 176.094 0.056 0.000 1.020 109 V CA -0.757 61.599 62.300 0.093 0.000 0.857 109 V CB 1.314 33.187 31.823 0.082 0.000 1.013 109 V HN -0.008 nan 8.190 nan 0.000 0.431 110 Q N 3.102 122.939 119.800 0.063 0.000 2.456 110 Q HA 0.625 5.179 4.340 0.358 0.000 0.284 110 Q C -0.946 175.097 176.000 0.073 0.000 1.061 110 Q CA -0.780 55.053 55.803 0.051 0.000 0.799 110 Q CB 3.308 32.066 28.738 0.033 0.000 1.445 110 Q HN 0.614 nan 8.270 nan 0.000 0.411 111 L N 0.669 121.931 121.223 0.066 0.000 2.426 111 L HA 0.411 4.966 4.340 0.358 0.000 0.271 111 L C 1.040 177.966 176.870 0.093 0.000 1.169 111 L CA -0.421 54.465 54.840 0.077 0.000 0.836 111 L CB 0.277 42.374 42.059 0.064 0.000 1.112 111 L HN 0.640 nan 8.230 nan 0.000 0.465 112 G N 2.125 110.989 108.800 0.106 0.000 2.403 112 G HA2 0.411 4.586 3.960 0.358 0.000 0.259 112 G HA3 0.411 4.586 3.960 0.358 0.000 0.259 112 G C -0.276 174.683 174.900 0.099 0.000 1.244 112 G CA -0.431 44.745 45.100 0.128 0.000 0.849 112 G HN 0.338 nan 8.290 nan 0.000 0.532 113 V N 3.397 123.381 119.914 0.117 0.000 2.498 113 V HA 0.292 4.626 4.120 0.358 0.000 0.279 113 V C 0.543 176.675 176.094 0.063 0.000 1.048 113 V CA -0.300 62.052 62.300 0.086 0.000 0.967 113 V CB 0.911 32.796 31.823 0.103 0.000 0.988 113 V HN 0.478 nan 8.190 nan 0.000 0.473 114 L N 6.388 127.622 121.223 0.019 0.000 2.334 114 L HA 0.569 5.123 4.340 0.358 0.000 0.272 114 L C -2.114 174.712 176.870 -0.075 0.000 1.020 114 L CA -1.861 52.960 54.840 -0.033 0.000 0.812 114 L CB 1.909 43.954 42.059 -0.024 0.000 1.264 114 L HN 0.444 nan 8.230 nan 0.000 0.439 115 P HA 0.212 nan 4.420 nan 0.000 0.274 115 P C -0.830 176.408 177.300 -0.103 0.000 1.246 115 P CA -0.541 62.430 63.100 -0.215 0.000 0.795 115 P CB 0.505 31.878 31.700 -0.545 0.000 1.006 116 R N 0.368 120.836 120.500 -0.053 0.000 2.643 116 R HA 0.383 4.938 4.340 0.358 0.000 0.270 116 R C 0.454 176.735 176.300 -0.032 0.000 1.061 116 R CA -0.339 55.744 56.100 -0.029 0.000 1.107 116 R CB 0.012 30.306 30.300 -0.009 0.000 0.999 116 R HN 0.551 nan 8.270 nan 0.000 0.460 117 A N 1.578 124.384 122.820 -0.022 0.000 2.565 117 A HA 0.317 4.852 4.320 0.358 0.000 0.237 117 A C 1.402 178.974 177.584 -0.021 0.000 1.053 117 A CA 0.794 52.819 52.037 -0.020 0.000 0.755 117 A CB -0.459 18.534 19.000 -0.013 0.000 0.980 117 A HN 0.948 nan 8.150 nan 0.000 0.506 118 G N 1.867 110.650 108.800 -0.028 0.000 2.199 118 G HA2 -0.228 3.947 3.960 0.358 0.000 0.254 118 G HA3 -0.228 3.947 3.960 0.358 0.000 0.254 118 G C 0.496 175.390 174.900 -0.011 0.000 0.982 118 G CA 0.544 45.627 45.100 -0.027 0.000 0.632 118 G HN 1.285 nan 8.290 nan 0.000 0.529 119 T N 2.494 117.049 114.554 0.003 0.000 2.853 119 T HA 0.484 5.049 4.350 0.358 0.000 0.298 119 T C 0.392 175.131 174.700 0.065 0.000 0.978 119 T CA 0.401 62.525 62.100 0.040 0.000 1.152 119 T CB 1.073 69.985 68.868 0.074 0.000 0.914 119 T HN 0.263 nan 8.240 nan 0.000 0.539 120 I N 4.014 124.615 120.570 0.051 0.000 2.465 120 I HA 0.361 4.745 4.170 0.358 0.000 0.291 120 I C 0.119 176.253 176.117 0.029 0.000 1.014 120 I CA -0.872 60.453 61.300 0.041 0.000 1.093 120 I CB 1.582 39.588 38.000 0.010 0.000 1.267 120 I HN 0.494 nan 8.210 nan 0.000 0.431 121 L N 4.462 125.690 121.223 0.007 0.000 2.371 121 L HA 0.487 5.042 4.340 0.358 0.000 0.272 121 L C 0.964 177.811 176.870 -0.038 0.000 1.124 121 L CA -0.478 54.332 54.840 -0.050 0.000 0.816 121 L CB 1.076 43.056 42.059 -0.132 0.000 1.129 121 L HN 0.715 nan 8.230 nan 0.000 0.448 122 A N 2.662 125.458 122.820 -0.041 0.000 2.483 122 A HA 0.021 4.556 4.320 0.358 0.000 0.238 122 A C 0.243 177.802 177.584 -0.041 0.000 1.070 122 A CA -0.243 51.775 52.037 -0.031 0.000 0.770 122 A CB -0.123 18.861 19.000 -0.028 0.000 1.008 122 A HN 0.812 nan 8.150 nan 0.000 0.497 123 N N 0.763 119.443 118.700 -0.032 0.000 2.294 123 N HA -0.085 4.870 4.740 0.358 0.000 0.248 123 N C 0.578 176.062 175.510 -0.043 0.000 1.242 123 N CA 1.594 54.621 53.050 -0.039 0.000 0.848 123 N CB -0.081 38.385 38.487 -0.036 0.000 1.084 123 N HN 0.778 nan 8.380 nan 0.000 0.457 124 N N 0.187 118.855 118.700 -0.054 0.000 2.776 124 N HA -0.215 4.740 4.740 0.358 0.000 0.250 124 N C -1.343 174.128 175.510 -0.064 0.000 1.112 124 N CA 0.960 53.978 53.050 -0.054 0.000 0.733 124 N CB -1.275 37.199 38.487 -0.022 0.000 1.097 124 N HN 0.443 nan 8.380 nan 0.000 0.558 125 S N 1.129 116.775 115.700 -0.090 0.000 2.564 125 S HA 0.276 4.960 4.470 0.358 0.000 0.278 125 S C -2.224 172.294 174.600 -0.136 0.000 1.333 125 S CA -0.645 57.495 58.200 -0.100 0.000 1.048 125 S CB 1.007 64.129 63.200 -0.131 0.000 0.900 125 S HN 0.193 nan 8.310 nan 0.000 0.505 126 P HA 0.302 nan 4.420 nan 0.000 0.276 126 P C -0.970 176.289 177.300 -0.069 0.000 1.253 126 P CA -0.192 62.884 63.100 -0.039 0.000 0.766 126 P CB -0.011 31.805 31.700 0.192 0.000 0.845 127 c N 3.755 122.192 118.600 -0.272 0.000 3.090 127 c HA 0.542 5.327 4.570 0.358 0.000 0.305 127 c C -0.826 173.092 174.090 -0.286 0.000 1.292 127 c CA -0.485 55.763 56.329 -0.135 0.000 1.482 127 c CB 1.441 43.810 42.510 -0.235 0.000 1.897 127 c HN 0.497 nan 8.230 nan 0.000 0.469 128 Y N 0.916 121.216 120.300 0.002 0.000 2.376 128 Y HA 0.634 5.396 4.550 0.354 0.000 0.340 128 Y C 0.187 175.968 175.900 -0.199 0.000 0.965 128 Y CA -0.500 57.549 58.100 -0.085 0.000 1.078 128 Y CB 1.252 39.617 38.460 -0.159 0.000 1.193 128 Y HN 0.633 nan 8.280 nan 0.000 0.452 129 I N 3.690 124.254 120.570 -0.011 0.000 2.472 129 I HA 0.426 4.810 4.170 0.358 0.000 0.290 129 I C -0.333 175.719 176.117 -0.109 0.000 1.016 129 I CA -0.077 61.201 61.300 -0.037 0.000 1.348 129 I CB 0.827 38.889 38.000 0.103 0.000 1.417 129 I HN 0.785 nan 8.210 nan 0.000 0.521 130 T N 2.835 117.279 114.554 -0.184 0.000 2.893 130 T HA 0.923 5.488 4.350 0.358 0.000 0.291 130 T C -0.370 174.213 174.700 -0.194 0.000 1.028 130 T CA -0.556 61.383 62.100 -0.268 0.000 0.995 130 T CB 1.902 70.488 68.868 -0.470 0.000 1.051 130 T HN 1.032 nan 8.240 nan 0.000 0.470 131 G N 0.014 108.640 108.800 -0.289 0.000 2.316 131 G HA2 0.360 4.534 3.960 0.358 0.000 0.296 131 G HA3 0.360 4.534 3.960 0.358 0.000 0.296 131 G C -1.036 173.672 174.900 -0.321 0.000 1.399 131 G CA -0.872 44.084 45.100 -0.242 0.000 0.833 131 G HN 0.677 nan 8.290 nan 0.000 0.565 132 W N 1.070 122.327 121.300 -0.071 0.000 3.239 132 W HA 0.355 5.103 4.660 0.146 0.000 0.368 132 W C 1.237 177.690 176.519 -0.109 0.000 1.154 132 W CA -0.092 57.138 57.345 -0.191 0.000 1.860 132 W CB 0.696 29.858 29.460 -0.496 0.000 1.094 132 W HN 0.826 nan 8.180 nan 0.000 0.643 133 G N 1.152 110.065 108.800 0.189 0.000 2.712 133 G HA2 0.225 4.399 3.960 0.358 0.000 0.258 133 G HA3 0.225 4.399 3.960 0.358 0.000 0.258 133 G C 0.192 175.168 174.900 0.126 0.000 1.241 133 G CA -0.647 44.565 45.100 0.185 0.000 0.923 133 G HN -0.039 nan 8.290 nan 0.000 0.548 134 L N -0.185 121.111 121.223 0.122 0.000 2.543 134 L HA 0.010 4.565 4.340 0.358 0.000 0.285 134 L C 2.019 178.934 176.870 0.074 0.000 1.236 134 L CA 0.584 55.481 54.840 0.094 0.000 0.871 134 L CB 0.330 42.442 42.059 0.088 0.000 1.121 134 L HN 0.794 nan 8.230 nan 0.000 0.501 135 T N -0.626 113.966 114.554 0.063 0.000 3.081 135 T HA 0.190 4.755 4.350 0.358 0.000 0.250 135 T C 0.734 175.463 174.700 0.048 0.000 1.100 135 T CA -0.046 62.085 62.100 0.052 0.000 1.038 135 T CB 0.219 69.115 68.868 0.047 0.000 0.962 135 T HN 0.595 nan 8.240 nan 0.000 0.516 136 R N 0.268 120.798 120.500 0.049 0.000 2.739 136 R HA 0.439 4.994 4.340 0.358 0.000 0.271 136 R C -1.063 175.266 176.300 0.047 0.000 1.010 136 R CA -0.802 55.324 56.100 0.044 0.000 0.897 136 R CB 1.243 31.566 30.300 0.038 0.000 1.236 136 R HN 0.023 nan 8.270 nan 0.000 0.466 137 T N 3.118 117.697 114.554 0.043 0.000 2.866 137 T HA -0.043 4.521 4.350 0.358 0.000 0.293 137 T C 0.561 175.286 174.700 0.042 0.000 1.005 137 T CA 0.546 62.672 62.100 0.043 0.000 1.162 137 T CB -0.168 68.721 68.868 0.035 0.000 0.968 137 T HN 0.602 nan 8.240 nan 0.000 0.530 138 N N 0.947 119.675 118.700 0.047 0.000 2.725 138 N HA -0.150 4.805 4.740 0.358 0.000 0.249 138 N C 0.647 176.184 175.510 0.046 0.000 1.103 138 N CA 1.095 54.172 53.050 0.046 0.000 0.707 138 N CB -1.195 37.314 38.487 0.037 0.000 1.043 138 N HN 0.832 nan 8.380 nan 0.000 0.553 139 G N -0.230 108.601 108.800 0.051 0.000 2.882 139 G HA2 0.509 4.683 3.960 0.358 0.000 0.164 139 G HA3 0.509 4.683 3.960 0.358 0.000 0.164 139 G C 0.032 174.967 174.900 0.058 0.000 1.429 139 G CA 0.027 45.157 45.100 0.050 0.000 1.059 139 G HN 0.338 nan 8.290 nan 0.000 0.581 140 Q N -1.056 118.779 119.800 0.060 0.000 2.451 140 Q HA 0.612 5.166 4.340 0.358 0.000 0.281 140 Q C -0.835 175.211 176.000 0.076 0.000 1.099 140 Q CA -0.920 54.923 55.803 0.067 0.000 0.806 140 Q CB 1.890 30.661 28.738 0.056 0.000 1.419 140 Q HN 0.361 nan 8.270 nan 0.000 0.427 141 L N 1.468 122.744 121.223 0.088 0.000 2.529 141 L HA 0.216 4.770 4.340 0.358 0.000 0.287 141 L C 0.505 177.424 176.870 0.082 0.000 1.241 141 L CA -0.073 54.825 54.840 0.096 0.000 0.857 141 L CB 0.158 42.273 42.059 0.094 0.000 1.113 141 L HN 0.858 nan 8.230 nan 0.000 0.504 142 A N 2.650 125.530 122.820 0.100 0.000 2.407 142 A HA 0.143 4.678 4.320 0.358 0.000 0.248 142 A C 0.848 178.518 177.584 0.142 0.000 1.082 142 A CA -0.161 51.938 52.037 0.103 0.000 0.785 142 A CB 0.547 19.593 19.000 0.078 0.000 1.020 142 A HN 0.913 nan 8.150 nan 0.000 0.489 143 Q N 0.006 119.870 119.800 0.107 0.000 2.062 143 Q HA -0.020 4.535 4.340 0.358 0.000 0.196 143 Q C 0.676 176.780 176.000 0.174 0.000 0.967 143 Q CA 1.535 57.398 55.803 0.100 0.000 0.832 143 Q CB -0.189 28.584 28.738 0.058 0.000 0.899 143 Q HN 0.942 nan 8.270 nan 0.000 0.442 144 T N -1.020 113.587 114.554 0.088 0.000 2.902 144 T HA 0.429 4.994 4.350 0.358 0.000 0.283 144 T C -0.155 174.400 174.700 -0.242 0.000 1.009 144 T CA -0.913 61.130 62.100 -0.096 0.000 1.051 144 T CB 1.406 70.193 68.868 -0.135 0.000 0.999 144 T HN 0.013 nan 8.240 nan 0.000 0.474 145 L N 2.757 123.632 121.223 -0.581 0.000 2.540 145 L HA 0.199 4.753 4.340 0.358 0.000 0.276 145 L C 0.090 176.711 176.870 -0.415 0.000 1.212 145 L CA 0.790 55.088 54.840 -0.903 0.000 0.893 145 L CB -0.051 41.542 42.059 -0.777 0.000 1.138 145 L HN 0.643 nan 8.230 nan 0.000 0.491 146 Q N 4.597 124.171 119.800 -0.377 0.000 2.257 146 Q HA 0.439 4.994 4.340 0.358 0.000 0.262 146 Q C -1.029 174.895 176.000 -0.126 0.000 0.997 146 Q CA -0.560 55.151 55.803 -0.153 0.000 0.873 146 Q CB 2.010 30.690 28.738 -0.096 0.000 1.312 146 Q HN 0.757 nan 8.270 nan 0.000 0.450 147 Q N -0.689 119.103 119.800 -0.013 0.000 2.397 147 Q HA 0.887 5.442 4.340 0.358 0.000 0.275 147 Q C -1.645 174.454 176.000 0.165 0.000 1.090 147 Q CA -1.134 54.689 55.803 0.032 0.000 0.809 147 Q CB 2.293 31.069 28.738 0.064 0.000 1.362 147 Q HN 0.529 nan 8.270 nan 0.000 0.431 148 A N 1.683 124.643 122.820 0.233 0.000 2.486 148 A HA 0.490 5.025 4.320 0.358 0.000 0.300 148 A C -2.136 175.580 177.584 0.220 0.000 1.048 148 A CA -0.668 51.516 52.037 0.244 0.000 0.696 148 A CB 1.365 20.441 19.000 0.126 0.000 1.278 148 A HN 0.722 nan 8.150 nan 0.000 0.405 149 Y N 2.675 122.953 120.300 -0.036 0.000 2.436 149 Y HA 0.580 5.344 4.550 0.357 0.000 0.343 149 Y C -0.798 174.987 175.900 -0.192 0.000 1.008 149 Y CA -0.408 57.447 58.100 -0.408 0.000 1.241 149 Y CB 0.434 38.683 38.460 -0.352 0.000 1.153 149 Y HN 0.480 nan 8.280 nan 0.000 0.521 150 L N 10.275 131.143 121.223 -0.591 0.000 2.442 150 L HA 0.368 4.923 4.340 0.358 0.000 0.261 150 L C -2.451 174.115 176.870 -0.506 0.000 1.000 150 L CA -2.108 52.502 54.840 -0.382 0.000 0.882 150 L CB 1.645 43.617 42.059 -0.146 0.000 1.207 150 L HN 0.531 nan 8.230 nan 0.000 0.443 151 P HA 0.071 nan 4.420 nan 0.000 0.271 151 P C 0.065 177.243 177.300 -0.204 0.000 1.218 151 P CA -0.098 62.771 63.100 -0.386 0.000 0.780 151 P CB 0.696 32.235 31.700 -0.268 0.000 0.901 152 T N -0.670 113.779 114.554 -0.174 0.000 2.900 152 T HA 0.242 4.806 4.350 0.358 0.000 0.307 152 T C 0.155 174.815 174.700 -0.067 0.000 1.065 152 T CA -0.439 61.594 62.100 -0.112 0.000 1.105 152 T CB 0.052 68.851 68.868 -0.115 0.000 0.979 152 T HN 0.163 nan 8.240 nan 0.000 0.544 153 V N 3.906 123.798 119.914 -0.037 0.000 2.376 153 V HA 0.315 4.650 4.120 0.358 0.000 0.287 153 V C 0.136 176.198 176.094 -0.054 0.000 1.015 153 V CA -1.104 61.164 62.300 -0.054 0.000 0.834 153 V CB 0.973 32.776 31.823 -0.032 0.000 1.001 153 V HN 1.150 nan 8.190 nan 0.000 0.428 154 D N 2.930 123.293 120.400 -0.062 0.000 2.363 154 D HA -0.076 4.778 4.640 0.358 0.000 0.240 154 D C 1.078 177.378 176.300 0.001 0.000 1.236 154 D CA -0.136 53.856 54.000 -0.013 0.000 0.927 154 D CB 0.659 41.457 40.800 -0.004 0.000 1.150 154 D HN 0.457 nan 8.370 nan 0.000 0.458 155 Y N 0.810 121.082 120.300 -0.046 0.000 2.128 155 Y HA -0.179 4.585 4.550 0.356 0.000 0.284 155 Y C 2.463 178.340 175.900 -0.038 0.000 1.154 155 Y CA 2.634 60.714 58.100 -0.032 0.000 1.149 155 Y CB -0.724 37.723 38.460 -0.021 0.000 0.976 155 Y HN 0.483 nan 8.280 nan 0.000 0.505 156 A N 0.483 123.267 122.820 -0.059 0.000 1.892 156 A HA -0.231 4.304 4.320 0.358 0.000 0.218 156 A C 2.305 179.752 177.584 -0.229 0.000 1.188 156 A CA 2.406 54.357 52.037 -0.143 0.000 0.631 156 A CB -1.183 17.800 19.000 -0.027 0.000 0.822 156 A HN 0.597 nan 8.150 nan 0.000 0.447 157 I N -1.526 118.898 120.570 -0.244 0.000 2.333 157 I HA -0.206 4.179 4.170 0.358 0.000 0.246 157 I C 2.614 178.418 176.117 -0.522 0.000 1.106 157 I CA 0.972 62.036 61.300 -0.393 0.000 1.411 157 I CB -0.378 37.347 38.000 -0.457 0.000 1.082 157 I HN 0.513 nan 8.210 nan 0.000 0.420 158 c N 0.860 119.237 118.600 -0.373 0.000 2.422 158 c HA -0.101 4.684 4.570 0.358 0.000 0.279 158 c C 3.022 177.098 174.090 -0.023 0.000 1.305 158 c CA 1.503 57.734 56.329 -0.164 0.000 1.757 158 c CB -1.076 41.422 42.510 -0.020 0.000 1.962 158 c HN 0.628 nan 8.230 nan 0.000 0.499 159 S N 0.396 115.946 115.700 -0.250 0.000 2.605 159 S HA 0.118 4.802 4.470 0.358 0.000 0.217 159 S C 0.623 175.160 174.600 -0.107 0.000 0.958 159 S CA 0.460 58.526 58.200 -0.224 0.000 0.919 159 S CB -0.573 62.234 63.200 -0.656 0.000 0.780 159 S HN 0.771 nan 8.310 nan 0.000 0.507 160 S N 1.766 117.426 115.700 -0.067 0.000 2.600 160 S HA 0.300 4.985 4.470 0.358 0.000 0.265 160 S C 1.386 176.041 174.600 0.090 0.000 1.325 160 S CA -0.029 58.175 58.200 0.007 0.000 1.002 160 S CB 1.042 64.248 63.200 0.009 0.000 0.921 160 S HN 0.494 nan 8.310 nan 0.000 0.554 161 S N 0.993 116.733 115.700 0.067 0.000 2.383 161 S HA -0.138 4.547 4.470 0.358 0.000 0.227 161 S C 1.870 176.493 174.600 0.037 0.000 1.026 161 S CA 1.029 59.259 58.200 0.050 0.000 0.981 161 S CB -1.252 61.963 63.200 0.026 0.000 0.818 161 S HN 1.118 nan 8.310 nan 0.000 0.472 162 S N -0.429 115.302 115.700 0.052 0.000 2.527 162 S HA 0.194 4.878 4.470 0.358 0.000 0.222 162 S C 0.955 175.452 174.600 -0.171 0.000 0.985 162 S CA -0.315 57.853 58.200 -0.055 0.000 0.921 162 S CB -0.515 62.641 63.200 -0.073 0.000 0.772 162 S HN 0.568 nan 8.310 nan 0.000 0.529 163 Y N -0.140 120.110 120.300 -0.083 0.000 3.255 163 Y HA 0.375 5.139 4.550 0.356 0.000 0.254 163 Y C 1.485 177.285 175.900 -0.166 0.000 0.887 163 Y CA -0.079 57.948 58.100 -0.121 0.000 1.161 163 Y CB -0.536 37.922 38.460 -0.003 0.000 1.152 163 Y HN 0.173 nan 8.280 nan 0.000 0.513 164 W N 0.267 121.682 121.300 0.192 0.000 3.211 164 W HA 0.341 5.216 4.660 0.359 0.000 0.292 164 W C 1.256 177.821 176.519 0.077 0.000 1.268 164 W CA 0.731 58.149 57.345 0.122 0.000 1.702 164 W CB -0.191 29.355 29.460 0.143 0.000 1.092 164 W HN 0.666 nan 8.180 nan 0.000 0.643 165 G N 1.387 110.331 108.800 0.241 0.000 2.596 165 G HA2 -0.474 3.701 3.960 0.358 0.000 0.295 165 G HA3 -0.474 3.701 3.960 0.358 0.000 0.295 165 G C 1.227 176.208 174.900 0.134 0.000 1.240 165 G CA 1.374 46.557 45.100 0.140 0.000 0.985 165 G HN 0.430 nan 8.290 nan 0.000 0.555 166 S N -1.267 114.502 115.700 0.115 0.000 2.507 166 S HA -0.005 4.680 4.470 0.358 0.000 0.235 166 S C 2.105 176.781 174.600 0.125 0.000 0.988 166 S CA 2.218 60.481 58.200 0.104 0.000 0.944 166 S CB -0.397 62.849 63.200 0.077 0.000 0.762 166 S HN 0.962 nan 8.310 nan 0.000 0.526 167 T N 1.556 116.216 114.554 0.176 0.000 2.788 167 T HA 0.057 4.622 4.350 0.358 0.000 0.268 167 T C 0.776 175.562 174.700 0.143 0.000 1.044 167 T CA 0.998 63.197 62.100 0.165 0.000 1.139 167 T CB -0.309 68.750 68.868 0.318 0.000 0.867 167 T HN 0.370 nan 8.240 nan 0.000 0.454 168 V N 2.699 122.713 119.914 0.166 0.000 2.498 168 V HA 0.345 4.680 4.120 0.358 0.000 0.279 168 V C -0.422 175.797 176.094 0.208 0.000 1.048 168 V CA -0.516 61.857 62.300 0.121 0.000 0.967 168 V CB 0.834 32.696 31.823 0.063 0.000 0.988 168 V HN 0.101 nan 8.190 nan 0.000 0.473 169 K N 4.369 124.880 120.400 0.185 0.000 2.238 169 K HA 0.409 4.944 4.320 0.358 0.000 0.239 169 K C 0.625 177.300 176.600 0.124 0.000 0.987 169 K CA -0.867 55.525 56.287 0.174 0.000 0.857 169 K CB 0.831 33.350 32.500 0.032 0.000 1.154 169 K HN 0.570 nan 8.250 nan 0.000 0.439 170 N N 0.682 119.295 118.700 -0.145 0.000 2.550 170 N HA -0.094 4.861 4.740 0.358 0.000 0.186 170 N C 0.685 176.105 175.510 -0.150 0.000 1.110 170 N CA 0.588 53.437 53.050 -0.335 0.000 0.912 170 N CB 0.212 38.343 38.487 -0.594 0.000 0.968 170 N HN 0.536 nan 8.380 nan 0.000 0.448 171 S N -1.021 114.614 115.700 -0.107 0.000 2.701 171 S HA 0.201 4.886 4.470 0.358 0.000 0.220 171 S C 0.712 175.322 174.600 0.016 0.000 0.954 171 S CA -0.181 57.972 58.200 -0.079 0.000 0.936 171 S CB 0.002 63.112 63.200 -0.149 0.000 0.777 171 S HN 0.087 nan 8.310 nan 0.000 0.518 172 M N 0.890 120.503 119.600 0.022 0.000 2.716 172 M HA 0.559 5.254 4.480 0.358 0.000 0.307 172 M C -1.306 175.028 176.300 0.056 0.000 1.223 172 M CA -0.844 54.480 55.300 0.039 0.000 0.871 172 M CB 2.464 35.064 32.600 -0.001 0.000 1.739 172 M HN -0.139 nan 8.290 nan 0.000 0.475 173 V N 0.729 120.689 119.914 0.076 0.000 2.495 173 V HA 0.411 4.745 4.120 0.358 0.000 0.298 173 V C -0.774 175.400 176.094 0.133 0.000 1.031 173 V CA -0.804 61.543 62.300 0.078 0.000 0.871 173 V CB 1.668 33.509 31.823 0.029 0.000 0.988 173 V HN 0.955 nan 8.190 nan 0.000 0.432 174 c N 3.870 122.521 118.600 0.086 0.000 2.358 174 c HA 0.946 5.731 4.570 0.358 0.000 0.342 174 c C 0.545 174.710 174.090 0.126 0.000 1.234 174 c CA -0.456 55.944 56.329 0.117 0.000 1.969 174 c CB 0.517 43.085 42.510 0.096 0.000 2.346 174 c HN 1.054 nan 8.230 nan 0.000 0.525 175 A N 2.161 125.110 122.820 0.215 0.000 2.520 175 A HA 0.898 5.433 4.320 0.358 0.000 0.298 175 A C 0.095 177.755 177.584 0.126 0.000 1.051 175 A CA 0.482 52.579 52.037 0.100 0.000 0.690 175 A CB 0.909 19.886 19.000 -0.039 0.000 1.281 175 A HN 2.389 nan 8.150 nan 0.000 0.402 176 G N 0.959 109.784 108.800 0.041 0.000 2.603 176 G HA2 0.417 4.592 3.960 0.358 0.000 0.245 176 G HA3 0.417 4.592 3.960 0.358 0.000 0.245 176 G C 1.439 176.394 174.900 0.092 0.000 1.195 176 G CA 1.468 46.594 45.100 0.043 0.000 0.953 176 G HN 2.864 nan 8.290 nan 0.000 0.566 177 G N -0.203 108.655 108.800 0.097 0.000 2.143 177 G HA2 -0.037 4.138 3.960 0.358 0.000 0.249 177 G HA3 -0.037 4.138 3.960 0.358 0.000 0.249 177 G C 0.821 175.744 174.900 0.038 0.000 0.981 177 G CA 1.483 46.634 45.100 0.086 0.000 0.665 177 G HN 2.221 nan 8.290 nan 0.000 0.528 178 D N -0.095 120.327 120.400 0.037 0.000 2.355 178 D HA 0.326 5.180 4.640 0.358 0.000 0.218 178 D C 1.914 178.220 176.300 0.009 0.000 1.004 178 D CA 0.981 54.996 54.000 0.025 0.000 0.880 178 D CB -0.629 40.193 40.800 0.037 0.000 0.911 178 D HN 1.610 nan 8.370 nan 0.000 0.528 179 G N -0.758 108.044 108.800 0.004 0.000 2.176 179 G HA2 -0.302 3.873 3.960 0.358 0.000 0.253 179 G HA3 -0.302 3.873 3.960 0.358 0.000 0.253 179 G C 0.890 175.796 174.900 0.010 0.000 0.979 179 G CA 0.428 45.525 45.100 -0.004 0.000 0.641 179 G HN 0.389 nan 8.290 nan 0.000 0.530 180 V N 0.762 120.690 119.914 0.024 0.000 2.996 180 V HA 0.336 4.670 4.120 0.358 0.000 0.235 180 V C 1.237 177.356 176.094 0.042 0.000 1.205 180 V CA 1.458 63.777 62.300 0.032 0.000 1.225 180 V CB 0.182 32.027 31.823 0.036 0.000 0.995 180 V HN 0.664 nan 8.190 nan 0.000 0.484 181 R N 1.109 121.637 120.500 0.048 0.000 2.740 181 R HA 0.798 5.353 4.340 0.358 0.000 0.282 181 R C -0.957 175.377 176.300 0.056 0.000 0.969 181 R CA 0.000 56.134 56.100 0.056 0.000 0.918 181 R CB 2.147 32.488 30.300 0.069 0.000 1.175 181 R HN 0.332 nan 8.270 nan 0.000 0.464 182 S N -0.141 115.596 115.700 0.060 0.000 2.611 182 S HA 0.478 5.162 4.470 0.358 0.000 0.270 182 S C -0.275 174.362 174.600 0.061 0.000 1.131 182 S CA -0.645 57.593 58.200 0.064 0.000 0.826 182 S CB 0.854 64.088 63.200 0.057 0.000 1.095 182 S HN 0.910 nan 8.310 nan 0.000 0.461 183 G N -0.588 108.243 108.800 0.050 0.000 2.634 183 G HA2 0.545 4.719 3.960 0.358 0.000 0.255 183 G HA3 0.545 4.719 3.960 0.358 0.000 0.255 183 G C -0.157 174.766 174.900 0.039 0.000 1.205 183 G CA -0.035 45.083 45.100 0.031 0.000 0.884 183 G HN 1.256 nan 8.290 nan 0.000 0.549 184 c N -1.168 117.466 118.600 0.056 0.000 3.320 184 c HA 0.519 5.303 4.570 0.358 0.000 0.335 184 c C -0.614 173.536 174.090 0.100 0.000 1.430 184 c CA -0.739 55.634 56.329 0.073 0.000 1.271 184 c CB 1.072 43.626 42.510 0.073 0.000 1.609 184 c HN 0.830 nan 8.230 nan 0.000 0.457 185 Q N 0.811 120.677 119.800 0.110 0.000 2.304 185 Q HA 0.410 4.965 4.340 0.358 0.000 0.301 185 Q C 1.049 177.156 176.000 0.179 0.000 1.063 185 Q CA 2.184 58.070 55.803 0.138 0.000 0.947 185 Q CB 0.199 29.013 28.738 0.127 0.000 1.201 185 Q HN 1.537 nan 8.270 nan 0.000 0.389 186 G N 2.328 111.258 108.800 0.216 0.000 2.213 186 G HA2 -0.239 3.936 3.960 0.358 0.000 0.236 186 G HA3 -0.239 3.936 3.960 0.358 0.000 0.236 186 G C 0.493 175.607 174.900 0.357 0.000 0.991 186 G CA 0.179 45.466 45.100 0.312 0.000 0.629 186 G HN 0.635 nan 8.290 nan 0.000 0.517 187 D N 0.919 121.454 120.400 0.226 0.000 2.305 187 D HA 0.176 5.031 4.640 0.358 0.000 0.206 187 D C 1.477 177.852 176.300 0.126 0.000 0.974 187 D CA 0.762 54.868 54.000 0.176 0.000 0.871 187 D CB 0.015 40.876 40.800 0.103 0.000 0.947 187 D HN 0.363 nan 8.370 nan 0.000 0.516 188 S N -0.485 115.285 115.700 0.117 0.000 2.571 188 S HA 0.241 4.925 4.470 0.358 0.000 0.298 188 S C 1.587 176.171 174.600 -0.028 0.000 1.280 188 S CA 0.941 59.178 58.200 0.063 0.000 1.052 188 S CB 0.771 64.067 63.200 0.160 0.000 0.799 188 S HN 0.491 nan 8.310 nan 0.000 0.501 189 G N 2.022 110.770 108.800 -0.086 0.000 2.284 189 G HA2 -0.208 3.966 3.960 0.358 0.000 0.247 189 G HA3 -0.208 3.966 3.960 0.358 0.000 0.247 189 G C 0.461 175.347 174.900 -0.023 0.000 1.012 189 G CA 0.118 45.156 45.100 -0.105 0.000 0.618 189 G HN 1.144 nan 8.290 nan 0.000 0.521 190 G N 0.908 109.725 108.800 0.028 0.000 2.621 190 G HA2 0.614 4.789 3.960 0.358 0.000 0.271 190 G HA3 0.614 4.789 3.960 0.358 0.000 0.271 190 G C -1.984 172.911 174.900 -0.009 0.000 1.236 190 G CA -0.252 44.869 45.100 0.036 0.000 0.958 190 G HN 0.376 nan 8.290 nan 0.000 0.512 191 P HA 0.269 nan 4.420 nan 0.000 0.282 191 P C -0.988 176.078 177.300 -0.390 0.000 1.249 191 P CA -0.532 62.376 63.100 -0.320 0.000 0.806 191 P CB 1.845 33.148 31.700 -0.661 0.000 0.984 192 L N 4.152 125.128 121.223 -0.411 0.000 2.280 192 L HA 0.354 4.908 4.340 0.358 0.000 0.287 192 L C -0.214 176.427 176.870 -0.381 0.000 1.023 192 L CA -0.366 54.164 54.840 -0.517 0.000 0.819 192 L CB 0.085 41.585 42.059 -0.932 0.000 1.212 192 L HN 0.350 nan 8.230 nan 0.000 0.420 193 H N 4.456 123.441 119.070 -0.143 0.000 2.552 193 H HA 0.401 5.168 4.556 0.351 0.000 0.311 193 H C -0.844 174.631 175.328 0.245 0.000 1.071 193 H CA -0.578 55.514 56.048 0.074 0.000 1.307 193 H CB 1.154 30.894 29.762 -0.037 0.000 1.416 193 H HN 0.579 nan 8.280 nan 0.000 0.464 194 c N 4.102 122.936 118.600 0.390 0.000 2.498 194 c HA 0.203 4.988 4.570 0.358 0.000 0.316 194 c C 0.274 174.432 174.090 0.113 0.000 1.209 194 c CA -0.918 55.513 56.329 0.169 0.000 1.518 194 c CB 1.246 43.609 42.510 -0.246 0.000 2.147 194 c HN 0.632 nan 8.230 nan 0.000 0.483 195 L N 4.359 125.520 121.223 -0.103 0.000 2.315 195 L HA 0.653 5.208 4.340 0.358 0.000 0.283 195 L C -0.514 176.243 176.870 -0.187 0.000 1.089 195 L CA 0.628 55.224 54.840 -0.408 0.000 0.833 195 L CB 0.440 42.156 42.059 -0.573 0.000 1.170 195 L HN 0.569 nan 8.230 nan 0.000 0.442 196 V N 5.235 125.077 119.914 -0.120 0.000 2.623 196 V HA 0.397 4.732 4.120 0.358 0.000 0.304 196 V C -0.032 176.042 176.094 -0.033 0.000 1.054 196 V CA -1.055 61.213 62.300 -0.053 0.000 0.882 196 V CB 1.673 33.503 31.823 0.011 0.000 1.002 196 V HN 0.777 nan 8.190 nan 0.000 0.424 197 N N 3.616 122.297 118.700 -0.033 0.000 2.716 197 N HA -0.232 4.722 4.740 0.358 0.000 0.250 197 N C 1.226 176.717 175.510 -0.032 0.000 1.033 197 N CA 1.591 54.627 53.050 -0.023 0.000 0.727 197 N CB -0.850 37.634 38.487 -0.004 0.000 0.950 197 N HN 1.648 nan 8.380 nan 0.000 0.541 198 G N -1.700 107.064 108.800 -0.061 0.000 2.179 198 G HA2 -0.316 3.859 3.960 0.358 0.000 0.260 198 G HA3 -0.316 3.859 3.960 0.358 0.000 0.260 198 G C -0.218 174.635 174.900 -0.079 0.000 0.977 198 G CA 0.558 45.616 45.100 -0.069 0.000 0.641 198 G HN 0.448 nan 8.290 nan 0.000 0.533 199 Q N -0.693 119.063 119.800 -0.074 0.000 2.356 199 Q HA 0.535 5.089 4.340 0.358 0.000 0.270 199 Q C -0.832 175.155 176.000 -0.021 0.000 1.058 199 Q CA -0.818 54.976 55.803 -0.015 0.000 0.802 199 Q CB 1.497 30.258 28.738 0.039 0.000 1.303 199 Q HN 0.287 nan 8.270 nan 0.000 0.444 200 Y N 0.614 120.994 120.300 0.132 0.000 2.425 200 Y HA 0.406 5.175 4.550 0.364 0.000 0.331 200 Y C 0.497 176.529 175.900 0.220 0.000 1.157 200 Y CA 0.226 58.455 58.100 0.215 0.000 1.372 200 Y CB 1.003 39.641 38.460 0.297 0.000 1.253 200 Y HN 0.600 nan 8.280 nan 0.000 0.536 201 A N 2.059 125.129 122.820 0.416 0.000 2.469 201 A HA 0.722 5.256 4.320 0.358 0.000 0.299 201 A C -1.474 176.323 177.584 0.355 0.000 1.098 201 A CA -0.832 51.401 52.037 0.328 0.000 0.737 201 A CB 1.061 20.200 19.000 0.232 0.000 1.312 201 A HN 0.440 nan 8.150 nan 0.000 0.414 202 V N 3.114 123.135 119.914 0.178 0.000 2.338 202 V HA 0.156 4.491 4.120 0.358 0.000 0.255 202 V C 0.847 176.939 176.094 -0.003 0.000 1.082 202 V CA 0.060 62.395 62.300 0.058 0.000 0.951 202 V CB -0.558 31.263 31.823 -0.002 0.000 1.102 202 V HN 0.997 nan 8.190 nan 0.000 0.489 203 H N 3.067 122.097 119.070 -0.067 0.000 2.544 203 H HA 0.227 4.996 4.556 0.355 0.000 0.269 203 H C 1.142 176.413 175.328 -0.095 0.000 0.970 203 H CA 0.715 56.722 56.048 -0.068 0.000 1.219 203 H CB 1.255 30.970 29.762 -0.080 0.000 1.421 203 H HN 0.676 nan 8.280 nan 0.000 0.555 204 G N 0.484 109.245 108.800 -0.066 0.000 2.563 204 G HA2 0.447 4.622 3.960 0.358 0.000 0.302 204 G HA3 0.447 4.622 3.960 0.358 0.000 0.302 204 G C -1.292 173.626 174.900 0.029 0.000 1.301 204 G CA -0.358 44.711 45.100 -0.051 0.000 0.965 204 G HN -0.022 nan 8.290 nan 0.000 0.480 205 V N 1.377 121.361 119.914 0.117 0.000 2.357 205 V HA 0.324 4.658 4.120 0.358 0.000 0.284 205 V C 0.484 176.664 176.094 0.142 0.000 1.018 205 V CA -0.671 61.678 62.300 0.081 0.000 0.841 205 V CB 1.269 33.072 31.823 -0.034 0.000 0.991 205 V HN 0.815 nan 8.190 nan 0.000 0.437 206 T N 3.580 118.228 114.554 0.157 0.000 2.866 206 T HA 0.047 4.611 4.350 0.358 0.000 0.293 206 T C 1.036 175.662 174.700 -0.124 0.000 1.005 206 T CA 0.899 62.932 62.100 -0.111 0.000 1.162 206 T CB 0.902 69.731 68.868 -0.064 0.000 0.968 206 T HN 0.839 nan 8.240 nan 0.000 0.530 207 S N 2.414 117.972 115.700 -0.236 0.000 2.891 207 S HA 0.460 5.144 4.470 0.358 0.000 0.247 207 S C -0.156 174.533 174.600 0.148 0.000 1.063 207 S CA -0.411 57.810 58.200 0.035 0.000 0.857 207 S CB 0.235 63.463 63.200 0.047 0.000 0.800 207 S HN 0.690 nan 8.310 nan 0.000 0.540 208 F N 1.046 120.873 119.950 -0.205 0.000 2.713 208 F HA 0.790 5.530 4.527 0.354 0.000 0.311 208 F C -0.902 174.817 175.800 -0.135 0.000 1.141 208 F CA -1.152 56.748 58.000 -0.167 0.000 0.939 208 F CB 1.320 40.216 39.000 -0.174 0.000 1.325 208 F HN 0.077 nan 8.300 nan 0.000 0.453 209 V N -1.406 118.659 119.914 0.251 0.000 3.164 209 V HA 0.746 5.081 4.120 0.358 0.000 0.313 209 V C -0.050 176.384 176.094 0.566 0.000 1.188 209 V CA -0.798 61.706 62.300 0.340 0.000 1.058 209 V CB 0.986 32.912 31.823 0.172 0.000 1.110 209 V HN 1.168 nan 8.190 nan 0.000 0.453 210 S N -0.302 115.696 115.700 0.496 0.000 2.560 210 S HA 0.198 4.882 4.470 0.358 0.000 0.284 210 S C 1.194 175.906 174.600 0.187 0.000 1.327 210 S CA 0.145 58.527 58.200 0.304 0.000 1.055 210 S CB 0.274 63.476 63.200 0.005 0.000 0.868 210 S HN 0.768 nan 8.310 nan 0.000 0.506 211 R N 3.033 123.621 120.500 0.145 0.000 2.200 211 R HA -0.028 4.526 4.340 0.358 0.000 0.234 211 R C 1.764 178.090 176.300 0.042 0.000 1.127 211 R CA 1.216 57.363 56.100 0.077 0.000 0.989 211 R CB -0.304 30.028 30.300 0.053 0.000 0.869 211 R HN 0.649 nan 8.270 nan 0.000 0.459 212 L N -0.703 120.531 121.223 0.019 0.000 2.313 212 L HA 0.065 4.620 4.340 0.358 0.000 0.214 212 L C 1.051 177.926 176.870 0.008 0.000 1.119 212 L CA 0.523 55.362 54.840 -0.002 0.000 0.809 212 L CB -0.031 42.006 42.059 -0.037 0.000 0.933 212 L HN 0.338 nan 8.230 nan 0.000 0.449 213 G N -3.166 105.649 108.800 0.026 0.000 2.336 213 G HA2 0.064 4.238 3.960 0.358 0.000 0.300 213 G HA3 0.064 4.238 3.960 0.358 0.000 0.300 213 G C -0.272 174.658 174.900 0.051 0.000 1.375 213 G CA -0.376 44.744 45.100 0.033 0.000 0.885 213 G HN -0.190 nan 8.290 nan 0.000 0.599 214 c N 0.142 118.773 118.600 0.052 0.000 2.541 214 c HA 0.119 4.904 4.570 0.358 0.000 0.282 214 c C 1.463 175.584 174.090 0.052 0.000 1.263 214 c CA 1.001 57.367 56.329 0.062 0.000 1.709 214 c CB -0.823 41.722 42.510 0.058 0.000 2.097 214 c HN 0.773 nan 8.230 nan 0.000 0.480 215 N N 1.362 120.084 118.700 0.036 0.000 2.719 215 N HA 0.263 5.217 4.740 0.358 0.000 0.243 215 N C -1.231 174.281 175.510 0.003 0.000 1.104 215 N CA 0.309 53.374 53.050 0.026 0.000 0.981 215 N CB 0.504 39.007 38.487 0.028 0.000 1.290 215 N HN 0.243 nan 8.380 nan 0.000 0.513 216 V N 1.506 121.412 119.914 -0.013 0.000 2.448 216 V HA 0.259 4.593 4.120 0.358 0.000 0.295 216 V C 0.400 176.441 176.094 -0.088 0.000 1.025 216 V CA -0.711 61.553 62.300 -0.059 0.000 0.859 216 V CB 1.709 33.480 31.823 -0.086 0.000 0.988 216 V HN 0.500 nan 8.190 nan 0.000 0.431 217 T N 5.713 120.208 114.554 -0.099 0.000 2.902 217 T HA 0.196 4.761 4.350 0.358 0.000 0.301 217 T C 0.973 175.534 174.700 -0.231 0.000 1.012 217 T CA 0.140 62.165 62.100 -0.124 0.000 1.151 217 T CB -0.024 68.781 68.868 -0.106 0.000 0.946 217 T HN 0.766 nan 8.240 nan 0.000 0.542 218 R N 0.262 120.590 120.500 -0.287 0.000 3.951 218 R HA -0.130 4.425 4.340 0.358 0.000 0.352 218 R C -0.421 175.602 176.300 -0.462 0.000 1.178 218 R CA 0.762 56.501 56.100 -0.601 0.000 0.949 218 R CB -0.858 28.902 30.300 -0.899 0.000 1.452 218 R HN 0.448 nan 8.270 nan 0.000 0.540 219 K N 0.672 120.901 120.400 -0.285 0.000 2.682 219 K HA 0.268 4.803 4.320 0.358 0.000 0.189 219 K C -2.375 174.311 176.600 0.143 0.000 1.062 219 K CA -1.615 54.465 56.287 -0.344 0.000 0.997 219 K CB 1.547 33.747 32.500 -0.500 0.000 1.405 219 K HN 0.059 nan 8.250 nan 0.000 0.588 220 P HA -0.015 nan 4.420 nan 0.000 0.270 220 P C -0.119 177.381 177.300 0.334 0.000 1.223 220 P CA 0.006 63.299 63.100 0.322 0.000 0.785 220 P CB 0.415 32.307 31.700 0.320 0.000 0.923 221 T N 0.776 115.414 114.554 0.139 0.000 2.930 221 T HA 0.211 4.776 4.350 0.358 0.000 0.306 221 T C 0.291 174.789 174.700 -0.336 0.000 1.045 221 T CA -0.074 61.954 62.100 -0.120 0.000 1.134 221 T CB 0.084 68.847 68.868 -0.175 0.000 0.961 221 T HN 0.112 nan 8.240 nan 0.000 0.545 222 V N 3.825 123.254 119.914 -0.809 0.000 2.513 222 V HA 0.618 4.952 4.120 0.358 0.000 0.299 222 V C -0.723 174.788 176.094 -0.972 0.000 1.035 222 V CA -0.824 60.925 62.300 -0.920 0.000 0.889 222 V CB 1.090 31.872 31.823 -1.734 0.000 0.988 222 V HN 0.724 nan 8.190 nan 0.000 0.440 223 F N 0.395 120.149 119.950 -0.327 0.000 2.563 223 F HA 0.517 5.251 4.527 0.345 0.000 0.316 223 F C 0.737 176.455 175.800 -0.137 0.000 1.076 223 F CA -0.817 57.069 58.000 -0.191 0.000 0.921 223 F CB 1.732 40.655 39.000 -0.129 0.000 1.209 223 F HN 0.332 nan 8.300 nan 0.000 0.462 224 T N 1.784 116.374 114.554 0.059 0.000 2.902 224 T HA 0.079 4.644 4.350 0.358 0.000 0.301 224 T C 0.299 175.056 174.700 0.095 0.000 1.012 224 T CA -0.253 61.864 62.100 0.028 0.000 1.151 224 T CB 0.134 68.931 68.868 -0.118 0.000 0.946 224 T HN 0.477 nan 8.240 nan 0.000 0.542 225 R N 3.654 124.240 120.500 0.142 0.000 2.309 225 R HA 0.192 4.747 4.340 0.358 0.000 0.331 225 R C 1.025 177.444 176.300 0.198 0.000 1.116 225 R CA -0.279 55.901 56.100 0.134 0.000 0.970 225 R CB -0.146 30.206 30.300 0.086 0.000 1.024 225 R HN 0.535 nan 8.270 nan 0.000 0.472 226 V N 2.996 122.981 119.914 0.118 0.000 2.392 226 V HA -0.296 4.038 4.120 0.358 0.000 0.249 226 V C 2.161 178.328 176.094 0.122 0.000 1.059 226 V CA 2.361 64.735 62.300 0.123 0.000 1.051 226 V CB -0.425 31.406 31.823 0.013 0.000 0.658 226 V HN 0.935 nan 8.190 nan 0.000 0.455 227 S N 0.653 116.367 115.700 0.023 0.000 2.507 227 S HA 0.006 4.691 4.470 0.358 0.000 0.235 227 S C 1.829 176.418 174.600 -0.017 0.000 0.988 227 S CA 0.977 59.168 58.200 -0.016 0.000 0.944 227 S CB -0.285 62.883 63.200 -0.053 0.000 0.762 227 S HN 0.575 nan 8.310 nan 0.000 0.526 228 A N -0.108 122.692 122.820 -0.033 0.000 2.167 228 A HA 0.299 4.834 4.320 0.358 0.000 0.214 228 A C 1.094 178.420 177.584 -0.430 0.000 1.151 228 A CA 0.356 52.238 52.037 -0.258 0.000 0.735 228 A CB -0.466 18.293 19.000 -0.403 0.000 0.802 228 A HN 0.653 nan 8.150 nan 0.000 0.467 229 Y N -1.227 119.111 120.300 0.063 0.000 2.641 229 Y HA 0.263 5.033 4.550 0.366 0.000 0.248 229 Y C 1.515 177.530 175.900 0.191 0.000 1.170 229 Y CA -0.881 57.318 58.100 0.166 0.000 1.201 229 Y CB 0.371 38.939 38.460 0.179 0.000 1.232 229 Y HN 0.122 nan 8.280 nan 0.000 0.537 230 I N -0.656 120.017 120.570 0.172 0.000 2.179 230 I HA -0.269 4.115 4.170 0.358 0.000 0.242 230 I C 2.106 178.274 176.117 0.085 0.000 1.088 230 I CA 1.364 62.726 61.300 0.103 0.000 1.357 230 I CB -1.154 36.867 38.000 0.036 0.000 1.051 230 I HN 0.125 nan 8.210 nan 0.000 0.409 231 S N -0.189 115.566 115.700 0.092 0.000 2.368 231 S HA -0.231 4.454 4.470 0.358 0.000 0.225 231 S C 1.694 176.347 174.600 0.089 0.000 1.030 231 S CA 1.303 59.543 58.200 0.066 0.000 0.999 231 S CB -0.487 62.752 63.200 0.065 0.000 0.844 231 S HN 0.592 nan 8.310 nan 0.000 0.459 232 W N 2.341 123.659 121.300 0.030 0.000 2.333 232 W HA -0.138 4.731 4.660 0.348 0.000 0.316 232 W C 1.704 178.202 176.519 -0.033 0.000 1.215 232 W CA 1.229 58.592 57.345 0.029 0.000 1.278 232 W CB -0.624 28.946 29.460 0.184 0.000 1.154 232 W HN 0.199 nan 8.180 nan 0.000 0.486 233 I N 1.025 121.567 120.570 -0.046 0.000 2.118 233 I HA -0.438 3.947 4.170 0.358 0.000 0.241 233 I C 2.251 178.106 176.117 -0.437 0.000 1.070 233 I CA 1.892 62.987 61.300 -0.341 0.000 1.327 233 I CB -0.909 37.054 38.000 -0.063 0.000 1.034 233 I HN 0.057 nan 8.210 nan 0.000 0.405 234 N N 0.996 119.545 118.700 -0.252 0.000 2.104 234 N HA -0.169 4.786 4.740 0.358 0.000 0.190 234 N C 1.575 176.914 175.510 -0.285 0.000 1.024 234 N CA 1.269 54.175 53.050 -0.240 0.000 0.853 234 N CB -0.675 37.733 38.487 -0.131 0.000 1.008 234 N HN 0.355 nan 8.380 nan 0.000 0.424 235 N N 0.564 119.095 118.700 -0.282 0.000 2.104 235 N HA -0.087 4.867 4.740 0.358 0.000 0.190 235 N C 1.866 177.150 175.510 -0.378 0.000 1.024 235 N CA 0.608 53.494 53.050 -0.272 0.000 0.853 235 N CB -0.580 37.779 38.487 -0.214 0.000 1.008 235 N HN 0.051 nan 8.380 nan 0.000 0.424 236 V N 1.583 121.128 119.914 -0.616 0.000 2.307 236 V HA -0.143 4.192 4.120 0.358 0.000 0.245 236 V C 2.253 177.986 176.094 -0.601 0.000 1.045 236 V CA 1.155 63.064 62.300 -0.651 0.000 1.024 236 V CB -0.356 30.872 31.823 -0.991 0.000 0.651 236 V HN 0.228 nan 8.190 nan 0.000 0.449 237 I N 0.389 120.508 120.570 -0.751 0.000 2.315 237 I HA -0.199 4.186 4.170 0.358 0.000 0.248 237 I C 2.582 178.522 176.117 -0.296 0.000 1.117 237 I CA 1.408 62.241 61.300 -0.779 0.000 1.404 237 I CB -0.496 37.013 38.000 -0.819 0.000 1.071 237 I HN 0.286 nan 8.210 nan 0.000 0.419 238 A N 0.330 123.004 122.820 -0.244 0.000 2.015 238 A HA -0.151 4.383 4.320 0.358 0.000 0.219 238 A C 2.294 179.831 177.584 -0.077 0.000 1.163 238 A CA 1.764 53.726 52.037 -0.125 0.000 0.646 238 A CB -0.510 18.420 19.000 -0.117 0.000 0.806 238 A HN 0.509 nan 8.150 nan 0.000 0.448 239 S N -1.049 114.592 115.700 -0.099 0.000 2.556 239 S HA 0.196 4.881 4.470 0.358 0.000 0.216 239 S C 0.431 175.036 174.600 0.009 0.000 0.970 239 S CA -0.531 57.640 58.200 -0.047 0.000 0.912 239 S CB -0.118 63.042 63.200 -0.068 0.000 0.790 239 S HN 0.466 nan 8.310 nan 0.000 0.504 240 N N 0.000 118.739 118.700 0.064 0.000 1.763 240 N HA 0.000 4.955 4.740 0.358 0.000 0.220 240 N CA 0.000 53.167 53.050 0.196 0.000 0.885 240 N CB 0.000 38.711 38.487 0.373 0.000 1.341 240 N HN 0.000 nan 8.380 nan 0.000 0.667