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 1b06_1_D DATA FIRST_RESID 3 DATA SEQUENCE VIQLKRYEFP QLPYKVDALE PYISKDIIDV HYNGHHKGYV NGANSLLDRL DATA SEQUENCE EKLIKGDLPQ GQYDLQGILR GLTFNINGHK LHAIYWNNMA PAGKGGGKPG DATA SEQUENCE GALADLIDKQ YGSFDRFKQV FSESANSLPG SGWTVLYYDN ESGNLQIMTV DATA SEQUENCE ENHFMNHIAE LPVILIVDEF EHAYYLQYKN KRGDYLNAWW NVVNWDDAEK DATA SEQUENCE RLQKYLNK 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.088 176.094 -0.009 0.000 1.182 3 V CA 0.000 62.295 62.300 -0.007 0.000 1.235 3 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 4 I N 2.601 123.165 120.570 -0.010 0.000 7.623 4 I HA -0.195 3.975 4.170 0.000 0.000 0.126 4 I C -0.326 175.782 176.117 -0.015 0.000 1.671 4 I CA 1.020 62.313 61.300 -0.012 0.000 2.292 4 I CB -0.684 37.309 38.000 -0.012 0.000 3.366 4 I HN 1.065 nan 8.210 nan 0.000 0.240 5 Q N 6.357 126.146 119.800 -0.018 0.000 2.327 5 Q HA 0.679 5.019 4.340 0.000 0.000 0.265 5 Q C -1.886 174.097 176.000 -0.028 0.000 0.993 5 Q CA -0.857 54.932 55.803 -0.022 0.000 0.885 5 Q CB 2.343 31.068 28.738 -0.021 0.000 1.379 5 Q HN 0.626 nan 8.270 nan 0.000 0.408 6 L N 2.466 123.669 121.223 -0.033 0.000 2.331 6 L HA 0.606 4.946 4.340 0.000 0.000 0.275 6 L C -0.268 176.563 176.870 -0.065 0.000 1.022 6 L CA -0.987 53.826 54.840 -0.045 0.000 0.812 6 L CB 1.700 43.737 42.059 -0.037 0.000 1.257 6 L HN 0.582 nan 8.230 nan 0.000 0.435 7 K N 1.603 121.944 120.400 -0.098 0.000 2.118 7 K HA 0.381 4.701 4.320 0.000 0.000 0.264 7 K C -0.519 175.957 176.600 -0.207 0.000 1.000 7 K CA -0.487 55.721 56.287 -0.132 0.000 0.929 7 K CB 0.806 33.221 32.500 -0.142 0.000 1.021 7 K HN 0.364 nan 8.250 nan 0.000 0.463 8 R N 1.800 122.190 120.500 -0.184 0.000 2.691 8 R HA 0.289 4.629 4.340 0.000 0.000 0.259 8 R C -0.648 175.487 176.300 -0.275 0.000 1.048 8 R CA -0.665 55.323 56.100 -0.186 0.000 1.086 8 R CB 0.325 30.592 30.300 -0.056 0.000 1.166 8 R HN 0.569 nan 8.270 nan 0.000 0.526 9 Y N 0.251 120.543 120.300 -0.014 0.000 2.335 9 Y HA 0.245 4.796 4.550 0.001 0.000 0.323 9 Y C 0.630 176.501 175.900 -0.050 0.000 1.224 9 Y CA -0.147 57.931 58.100 -0.036 0.000 1.241 9 Y CB 0.961 39.339 38.460 -0.137 0.000 1.235 9 Y HN 0.370 nan 8.280 nan 0.000 0.492 10 E N 1.344 121.627 120.200 0.140 0.000 2.195 10 E HA 0.259 4.609 4.350 0.000 0.000 0.271 10 E C -1.553 175.130 176.600 0.139 0.000 0.923 10 E CA -0.930 55.536 56.400 0.110 0.000 0.790 10 E CB 1.131 30.889 29.700 0.095 0.000 1.155 10 E HN 0.397 nan 8.360 nan 0.000 0.402 11 F N 5.806 125.722 119.950 -0.058 0.000 2.471 11 F HA 0.265 4.792 4.527 -0.000 0.000 0.365 11 F C -1.866 173.930 175.800 -0.006 0.000 1.095 11 F CA -2.325 55.609 58.000 -0.110 0.000 1.174 11 F CB 0.234 39.125 39.000 -0.181 0.000 1.105 11 F HN 0.310 nan 8.300 nan 0.000 0.535 12 P HA 0.123 nan 4.420 nan 0.000 0.274 12 P C -1.256 175.819 177.300 -0.375 0.000 1.256 12 P CA -0.411 62.568 63.100 -0.201 0.000 0.795 12 P CB 0.760 32.488 31.700 0.046 0.000 1.038 13 Q N 0.074 119.757 119.800 -0.194 0.000 2.230 13 Q HA 0.325 4.665 4.340 0.000 0.000 0.248 13 Q C -0.327 175.454 176.000 -0.366 0.000 0.915 13 Q CA -1.070 54.606 55.803 -0.212 0.000 0.900 13 Q CB 1.418 30.070 28.738 -0.144 0.000 1.229 13 Q HN 0.320 nan 8.270 nan 0.000 0.439 14 L N 3.947 124.769 121.223 -0.668 0.000 2.416 14 L HA 0.126 4.466 4.340 0.000 0.000 0.272 14 L C -1.668 174.798 176.870 -0.673 0.000 1.161 14 L CA -1.042 53.227 54.840 -0.951 0.000 0.845 14 L CB 0.544 41.830 42.059 -1.289 0.000 1.119 14 L HN 0.474 nan 8.230 nan 0.000 0.464 15 P HA 0.019 nan 4.420 nan 0.000 0.242 15 P C -1.548 175.478 177.300 -0.456 0.000 1.197 15 P CA 0.838 63.611 63.100 -0.544 0.000 0.765 15 P CB -0.031 31.421 31.700 -0.414 0.000 0.936 16 Y N -3.655 116.555 120.300 -0.149 0.000 2.853 16 Y HA 0.519 5.070 4.550 0.000 0.000 0.326 16 Y C -0.166 175.649 175.900 -0.141 0.000 1.384 16 Y CA -2.194 55.840 58.100 -0.110 0.000 1.077 16 Y CB 0.385 38.803 38.460 -0.071 0.000 1.395 16 Y HN -0.477 nan 8.280 nan 0.000 0.451 17 K N 0.858 121.365 120.400 0.178 0.000 2.202 17 K HA 0.338 4.658 4.320 0.000 0.000 0.264 17 K C 1.077 177.748 176.600 0.119 0.000 1.010 17 K CA 0.118 56.452 56.287 0.078 0.000 0.940 17 K CB 1.746 34.277 32.500 0.051 0.000 0.983 17 K HN 0.690 nan 8.250 nan 0.000 0.475 18 V N -1.211 118.731 119.914 0.046 0.000 2.867 18 V HA -0.187 3.933 4.120 0.000 0.000 0.260 18 V C 1.056 177.196 176.094 0.077 0.000 1.099 18 V CA 1.867 64.202 62.300 0.057 0.000 1.122 18 V CB -0.772 31.080 31.823 0.048 0.000 0.708 18 V HN 0.868 nan 8.190 nan 0.000 0.490 19 D N 0.069 120.503 120.400 0.056 0.000 2.402 19 D HA 0.310 4.950 4.640 0.000 0.000 0.216 19 D C 1.596 177.903 176.300 0.012 0.000 1.128 19 D CA 0.570 54.595 54.000 0.041 0.000 0.833 19 D CB 0.560 41.379 40.800 0.031 0.000 0.971 19 D HN 0.469 nan 8.370 nan 0.000 0.503 20 A N 0.523 123.338 122.820 -0.010 0.000 2.067 20 A HA 0.052 4.372 4.320 0.000 0.000 0.219 20 A C 2.005 179.508 177.584 -0.135 0.000 1.158 20 A CA 0.559 52.546 52.037 -0.085 0.000 0.661 20 A CB -0.484 18.436 19.000 -0.134 0.000 0.801 20 A HN 0.342 nan 8.150 nan 0.000 0.452 21 L N -0.634 120.527 121.223 -0.103 0.000 2.607 21 L HA 0.170 4.510 4.340 0.000 0.000 0.228 21 L C 0.542 177.474 176.870 0.103 0.000 1.123 21 L CA -0.240 54.594 54.840 -0.010 0.000 0.890 21 L CB -0.220 41.851 42.059 0.020 0.000 1.103 21 L HN 0.327 nan 8.230 nan 0.000 0.468 22 E N 1.683 121.902 120.200 0.032 0.000 2.390 22 E HA 0.034 4.384 4.350 0.000 0.000 0.261 22 E C -1.368 175.132 176.600 -0.167 0.000 1.076 22 E CA -1.189 55.196 56.400 -0.026 0.000 0.905 22 E CB 0.897 30.583 29.700 -0.023 0.000 0.984 22 E HN -0.049 nan 8.360 nan 0.000 0.427 23 P HA -0.028 nan 4.420 nan 0.000 0.255 23 P C 0.038 177.207 177.300 -0.217 0.000 1.248 23 P CA 0.611 63.537 63.100 -0.290 0.000 0.807 23 P CB 0.202 31.720 31.700 -0.303 0.000 1.150 24 Y N 0.872 121.263 120.300 0.151 0.000 2.200 24 Y HA 0.042 4.592 4.550 -0.000 0.000 0.290 24 Y C 1.599 177.720 175.900 0.370 0.000 1.137 24 Y CA 0.713 58.963 58.100 0.249 0.000 1.163 24 Y CB -0.434 38.134 38.460 0.181 0.000 0.988 24 Y HN -0.120 nan 8.280 nan 0.000 0.518 25 I N 0.252 121.067 120.570 0.409 0.000 2.497 25 I HA 0.169 4.339 4.170 0.000 0.000 0.284 25 I C -0.215 176.058 176.117 0.260 0.000 1.060 25 I CA -0.966 60.586 61.300 0.419 0.000 1.071 25 I CB 1.536 39.826 38.000 0.482 0.000 1.216 25 I HN -0.091 nan 8.210 nan 0.000 0.442 26 S N 5.759 121.581 115.700 0.203 0.000 2.573 26 S HA 0.062 4.532 4.470 0.000 0.000 0.277 26 S C 1.336 176.028 174.600 0.154 0.000 1.346 26 S CA -0.214 58.064 58.200 0.130 0.000 1.034 26 S CB 0.955 64.206 63.200 0.085 0.000 0.879 26 S HN 0.841 nan 8.310 nan 0.000 0.528 27 K N 1.340 121.807 120.400 0.111 0.000 2.280 27 K HA -0.148 4.172 4.320 0.000 0.000 0.202 27 K C 0.594 177.272 176.600 0.130 0.000 1.047 27 K CA 1.517 57.872 56.287 0.114 0.000 0.942 27 K CB -0.440 32.106 32.500 0.076 0.000 0.739 27 K HN 0.572 nan 8.250 nan 0.000 0.457 28 D N 1.451 121.922 120.400 0.118 0.000 2.144 28 D HA -0.066 4.574 4.640 0.000 0.000 0.199 28 D C 1.990 178.389 176.300 0.166 0.000 0.984 28 D CA 0.968 55.038 54.000 0.118 0.000 0.834 28 D CB -0.057 40.798 40.800 0.092 0.000 0.955 28 D HN 0.314 nan 8.370 nan 0.000 0.465 29 I N 0.505 121.202 120.570 0.210 0.000 2.277 29 I HA -0.179 3.991 4.170 0.000 0.000 0.243 29 I C 2.144 178.500 176.117 0.397 0.000 1.094 29 I CA 0.319 61.793 61.300 0.291 0.000 1.393 29 I CB 0.066 38.261 38.000 0.324 0.000 1.078 29 I HN -0.063 nan 8.210 nan 0.000 0.417 30 I N 0.809 121.599 120.570 0.366 0.000 2.208 30 I HA -0.329 3.841 4.170 0.000 0.000 0.245 30 I C 2.293 178.581 176.117 0.286 0.000 1.097 30 I CA 1.736 63.246 61.300 0.351 0.000 1.363 30 I CB -1.389 36.743 38.000 0.220 0.000 1.051 30 I HN 0.315 nan 8.210 nan 0.000 0.413 31 D N 0.775 121.309 120.400 0.223 0.000 2.087 31 D HA -0.177 4.463 4.640 0.000 0.000 0.192 31 D C 2.272 178.706 176.300 0.223 0.000 0.993 31 D CA 1.514 55.632 54.000 0.196 0.000 0.828 31 D CB -0.078 40.803 40.800 0.136 0.000 0.968 31 D HN 0.095 nan 8.370 nan 0.000 0.448 32 V N -0.424 119.618 119.914 0.215 0.000 2.667 32 V HA -0.133 3.987 4.120 0.000 0.000 0.252 32 V C 2.174 178.445 176.094 0.296 0.000 1.065 32 V CA 2.170 64.567 62.300 0.163 0.000 1.083 32 V CB -0.553 31.337 31.823 0.112 0.000 0.692 32 V HN 0.375 nan 8.190 nan 0.000 0.468 33 H N -2.048 117.247 119.070 0.375 0.000 2.357 33 H HA -0.202 4.354 4.556 -0.000 0.000 0.301 33 H C 2.106 177.803 175.328 0.615 0.000 1.082 33 H CA 2.187 58.574 56.048 0.564 0.000 1.342 33 H CB 0.044 30.245 29.762 0.730 0.000 1.389 33 H HN 0.636 nan 8.280 nan 0.000 0.511 34 Y N 0.851 121.416 120.300 0.441 0.000 2.205 34 Y HA -0.038 4.512 4.550 0.000 0.000 0.292 34 Y C 2.091 178.188 175.900 0.329 0.000 1.119 34 Y CA 1.080 59.364 58.100 0.307 0.000 1.117 34 Y CB -0.290 38.063 38.460 -0.178 0.000 1.037 34 Y HN 0.146 nan 8.280 nan 0.000 0.510 35 N N 0.197 118.936 118.700 0.064 0.000 2.396 35 N HA -0.039 4.701 4.740 0.000 0.000 0.180 35 N C 1.609 176.993 175.510 -0.210 0.000 1.028 35 N CA 1.143 54.106 53.050 -0.144 0.000 0.893 35 N CB -0.160 38.328 38.487 0.001 0.000 0.967 35 N HN 0.577 nan 8.380 nan 0.000 0.440 36 G N 0.353 109.071 108.800 -0.137 0.000 2.724 36 G HA2 -0.062 3.898 3.960 0.000 0.000 0.217 36 G HA3 -0.062 3.898 3.960 0.000 0.000 0.217 36 G C 1.234 175.893 174.900 -0.402 0.000 1.251 36 G CA 0.020 44.941 45.100 -0.298 0.000 0.867 36 G HN 0.247 nan 8.290 nan 0.000 0.590 37 H N -0.111 118.845 119.070 -0.190 0.000 2.276 37 H HA -0.080 4.476 4.556 0.000 0.000 0.301 37 H C 2.194 177.252 175.328 -0.451 0.000 1.073 37 H CA 1.685 57.492 56.048 -0.402 0.000 1.311 37 H CB -0.758 28.765 29.762 -0.398 0.000 1.379 37 H HN 0.506 nan 8.280 nan 0.000 0.494 38 H N 0.967 120.026 119.070 -0.018 0.000 2.290 38 H HA -0.158 4.398 4.556 0.000 0.000 0.298 38 H C 2.525 177.861 175.328 0.013 0.000 1.087 38 H CA 1.652 57.808 56.048 0.180 0.000 1.291 38 H CB 0.242 30.366 29.762 0.604 0.000 1.369 38 H HN 0.134 nan 8.280 nan 0.000 0.492 39 K N 0.067 120.279 120.400 -0.314 0.000 2.103 39 K HA -0.102 4.218 4.320 0.000 0.000 0.207 39 K C 2.349 178.662 176.600 -0.479 0.000 1.048 39 K CA 1.399 57.122 56.287 -0.940 0.000 0.930 39 K CB -0.416 31.348 32.500 -1.228 0.000 0.716 39 K HN 0.386 nan 8.250 nan 0.000 0.444 40 G N -0.619 107.938 108.800 -0.406 0.000 2.422 40 G HA2 -0.228 3.732 3.960 0.000 0.000 0.218 40 G HA3 -0.228 3.732 3.960 0.000 0.000 0.218 40 G C 0.992 175.751 174.900 -0.236 0.000 1.146 40 G CA 0.848 45.738 45.100 -0.350 0.000 0.769 40 G HN 0.303 nan 8.290 nan 0.000 0.547 41 Y N 0.511 120.785 120.300 -0.042 0.000 2.242 41 Y HA -0.004 4.545 4.550 -0.000 0.000 0.291 41 Y C 2.948 178.822 175.900 -0.044 0.000 1.137 41 Y CA 0.242 58.319 58.100 -0.039 0.000 1.181 41 Y CB -0.721 37.712 38.460 -0.045 0.000 0.989 41 Y HN 0.047 nan 8.280 nan 0.000 0.527 42 V N 0.354 120.314 119.914 0.076 0.000 2.307 42 V HA -0.298 3.822 4.120 0.000 0.000 0.245 42 V C 1.704 177.777 176.094 -0.035 0.000 1.045 42 V CA 2.202 64.471 62.300 -0.051 0.000 1.024 42 V CB -0.761 30.999 31.823 -0.104 0.000 0.651 42 V HN 0.458 nan 8.190 nan 0.000 0.449 43 N N 0.373 119.024 118.700 -0.081 0.000 2.142 43 N HA -0.107 4.633 4.740 0.000 0.000 0.186 43 N C 1.953 177.460 175.510 -0.004 0.000 1.023 43 N CA 1.153 54.165 53.050 -0.063 0.000 0.852 43 N CB -0.412 38.005 38.487 -0.116 0.000 0.998 43 N HN 0.514 nan 8.380 nan 0.000 0.424 44 G N 0.731 109.544 108.800 0.021 0.000 2.418 44 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 44 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 44 G C 1.576 176.532 174.900 0.093 0.000 1.158 44 G CA 0.886 46.033 45.100 0.077 0.000 0.771 44 G HN 0.377 nan 8.290 nan 0.000 0.545 45 A N 1.220 124.094 122.820 0.090 0.000 1.898 45 A HA -0.075 4.245 4.320 0.000 0.000 0.216 45 A C 2.285 179.949 177.584 0.134 0.000 1.181 45 A CA 1.886 53.985 52.037 0.104 0.000 0.620 45 A CB -0.423 18.605 19.000 0.047 0.000 0.819 45 A HN 0.340 nan 8.150 nan 0.000 0.442 46 N N 0.328 119.099 118.700 0.118 0.000 2.188 46 N HA -0.128 4.612 4.740 0.000 0.000 0.184 46 N C 2.052 177.594 175.510 0.054 0.000 1.018 46 N CA 1.724 54.830 53.050 0.094 0.000 0.858 46 N CB -0.457 38.066 38.487 0.061 0.000 0.989 46 N HN 0.618 nan 8.380 nan 0.000 0.426 47 S N 0.265 115.992 115.700 0.044 0.000 2.423 47 S HA 0.034 4.504 4.470 0.000 0.000 0.231 47 S C 1.917 176.539 174.600 0.037 0.000 1.014 47 S CA 0.442 58.661 58.200 0.031 0.000 0.965 47 S CB -0.278 62.937 63.200 0.025 0.000 0.785 47 S HN 0.235 nan 8.310 nan 0.000 0.495 48 L N 0.279 121.534 121.223 0.054 0.000 2.270 48 L HA 0.218 4.558 4.340 0.000 0.000 0.210 48 L C 2.436 179.330 176.870 0.039 0.000 1.104 48 L CA 0.497 55.367 54.840 0.050 0.000 0.804 48 L CB -0.310 41.791 42.059 0.069 0.000 0.937 48 L HN 0.316 nan 8.230 nan 0.000 0.450 49 L N -0.513 120.742 121.223 0.053 0.000 2.141 49 L HA -0.188 4.152 4.340 0.000 0.000 0.209 49 L C 2.086 178.962 176.870 0.010 0.000 1.094 49 L CA 0.837 55.701 54.840 0.040 0.000 0.763 49 L CB -0.440 41.654 42.059 0.058 0.000 0.908 49 L HN 0.279 nan 8.230 nan 0.000 0.437 50 D N 0.017 120.424 120.400 0.010 0.000 2.097 50 D HA -0.170 4.470 4.640 0.000 0.000 0.195 50 D C 2.308 178.600 176.300 -0.013 0.000 0.989 50 D CA 1.127 55.126 54.000 -0.002 0.000 0.827 50 D CB -0.048 40.753 40.800 0.002 0.000 0.966 50 D HN 0.199 nan 8.370 nan 0.000 0.456 51 R N -0.152 120.341 120.500 -0.011 0.000 2.073 51 R HA -0.102 4.238 4.340 0.000 0.000 0.234 51 R C 2.265 178.521 176.300 -0.073 0.000 1.134 51 R CA 0.555 56.637 56.100 -0.029 0.000 0.952 51 R CB -0.389 29.903 30.300 -0.013 0.000 0.850 51 R HN 0.111 nan 8.270 nan 0.000 0.433 52 L N 1.411 122.596 121.223 -0.063 0.000 2.083 52 L HA -0.155 4.185 4.340 0.000 0.000 0.209 52 L C 2.078 178.900 176.870 -0.081 0.000 1.083 52 L CA 1.818 56.604 54.840 -0.089 0.000 0.752 52 L CB -0.463 41.569 42.059 -0.046 0.000 0.899 52 L HN 0.169 nan 8.230 nan 0.000 0.433 53 E N -0.619 119.551 120.200 -0.050 0.000 2.051 53 E HA -0.257 4.093 4.350 0.000 0.000 0.192 53 E C 2.136 178.708 176.600 -0.047 0.000 0.991 53 E CA 1.328 57.703 56.400 -0.041 0.000 0.799 53 E CB -0.002 29.682 29.700 -0.027 0.000 0.748 53 E HN 0.488 nan 8.360 nan 0.000 0.449 54 K N 0.474 120.845 120.400 -0.049 0.000 2.057 54 K HA -0.149 4.171 4.320 0.000 0.000 0.207 54 K C 2.380 178.941 176.600 -0.065 0.000 1.049 54 K CA 1.109 57.371 56.287 -0.043 0.000 0.931 54 K CB -0.248 32.234 32.500 -0.030 0.000 0.714 54 K HN 0.233 nan 8.250 nan 0.000 0.440 55 L N 1.317 122.463 121.223 -0.129 0.000 2.012 55 L HA -0.193 4.147 4.340 0.000 0.000 0.210 55 L C 2.135 178.930 176.870 -0.126 0.000 1.073 55 L CA 1.397 56.109 54.840 -0.213 0.000 0.748 55 L CB -0.155 41.644 42.059 -0.432 0.000 0.891 55 L HN 0.152 nan 8.230 nan 0.000 0.431 56 I N -0.207 120.305 120.570 -0.097 0.000 2.286 56 I HA -0.283 3.887 4.170 0.000 0.000 0.248 56 I C 2.435 178.533 176.117 -0.032 0.000 1.115 56 I CA 1.241 62.507 61.300 -0.056 0.000 1.392 56 I CB -0.366 37.607 38.000 -0.045 0.000 1.065 56 I HN 0.262 nan 8.210 nan 0.000 0.418 57 K N 0.495 120.877 120.400 -0.029 0.000 2.155 57 K HA 0.024 4.344 4.320 0.000 0.000 0.203 57 K C 1.493 178.089 176.600 -0.006 0.000 1.052 57 K CA 1.125 57.403 56.287 -0.015 0.000 0.948 57 K CB 0.030 32.522 32.500 -0.014 0.000 0.728 57 K HN 0.518 nan 8.250 nan 0.000 0.448 58 G N 1.585 110.381 108.800 -0.006 0.000 2.184 58 G HA2 -0.173 3.787 3.960 0.000 0.000 0.206 58 G HA3 -0.173 3.787 3.960 0.000 0.000 0.206 58 G C 0.347 175.260 174.900 0.021 0.000 0.995 58 G CA 0.261 45.369 45.100 0.014 0.000 0.651 58 G HN 0.187 nan 8.290 nan 0.000 0.511 59 D N -0.355 120.051 120.400 0.010 0.000 2.224 59 D HA 0.087 4.727 4.640 0.000 0.000 0.205 59 D C 1.036 177.355 176.300 0.031 0.000 0.965 59 D CA 0.628 54.637 54.000 0.015 0.000 0.852 59 D CB 0.253 41.056 40.800 0.005 0.000 0.947 59 D HN 0.380 nan 8.370 nan 0.000 0.494 60 L N 2.592 123.836 121.223 0.035 0.000 2.297 60 L HA 0.335 4.675 4.340 0.000 0.000 0.277 60 L C -2.416 174.553 176.870 0.166 0.000 1.040 60 L CA -2.218 52.671 54.840 0.083 0.000 0.867 60 L CB 1.010 43.087 42.059 0.029 0.000 1.244 60 L HN -0.232 nan 8.230 nan 0.000 0.433 61 P HA 0.116 nan 4.420 nan 0.000 0.276 61 P C -0.837 176.590 177.300 0.211 0.000 1.244 61 P CA -0.501 62.700 63.100 0.168 0.000 0.801 61 P CB 0.602 32.351 31.700 0.081 0.000 1.006 62 Q N 0.242 120.128 119.800 0.144 0.000 2.304 62 Q HA 0.214 4.554 4.340 0.000 0.000 0.301 62 Q C 1.186 177.076 176.000 -0.184 0.000 1.063 62 Q CA 1.640 57.384 55.803 -0.098 0.000 0.947 62 Q CB -0.173 28.541 28.738 -0.040 0.000 1.201 62 Q HN 0.945 nan 8.270 nan 0.000 0.389 63 G N 2.372 110.948 108.800 -0.372 0.000 2.195 63 G HA2 -0.265 3.695 3.960 0.000 0.000 0.224 63 G HA3 -0.265 3.695 3.960 0.000 0.000 0.224 63 G C 0.447 175.248 174.900 -0.165 0.000 0.990 63 G CA 0.015 44.983 45.100 -0.220 0.000 0.639 63 G HN 0.616 nan 8.290 nan 0.000 0.514 64 Q N -0.748 118.963 119.800 -0.148 0.000 2.155 64 Q HA 0.456 4.796 4.340 0.000 0.000 0.220 64 Q C -0.114 175.958 176.000 0.121 0.000 0.819 64 Q CA 0.027 55.837 55.803 0.012 0.000 1.032 64 Q CB 0.773 29.564 28.738 0.088 0.000 1.151 64 Q HN 0.915 nan 8.270 nan 0.000 0.487 65 Y N -3.555 116.749 120.300 0.006 0.000 2.677 65 Y HA 0.431 4.980 4.550 -0.000 0.000 0.334 65 Y C -1.835 174.069 175.900 0.007 0.000 1.196 65 Y CA -1.501 56.603 58.100 0.007 0.000 1.059 65 Y CB 0.946 39.411 38.460 0.009 0.000 1.315 65 Y HN -0.211 nan 8.280 nan 0.000 0.455 66 D N 3.076 123.600 120.400 0.207 0.000 2.408 66 D HA 0.147 4.787 4.640 0.000 0.000 0.261 66 D C 0.590 177.013 176.300 0.205 0.000 1.190 66 D CA -0.329 53.742 54.000 0.118 0.000 0.910 66 D CB 2.370 43.199 40.800 0.048 0.000 1.097 66 D HN 0.603 nan 8.370 nan 0.000 0.522 67 L N 2.183 123.588 121.223 0.304 0.000 2.054 67 L HA -0.290 4.050 4.340 0.000 0.000 0.220 67 L C 2.214 179.145 176.870 0.103 0.000 1.081 67 L CA 2.102 57.069 54.840 0.213 0.000 0.780 67 L CB -0.319 41.866 42.059 0.210 0.000 0.893 67 L HN 0.372 nan 8.230 nan 0.000 0.438 68 Q N -0.749 119.098 119.800 0.079 0.000 2.181 68 Q HA -0.125 4.215 4.340 0.000 0.000 0.205 68 Q C 2.117 178.137 176.000 0.033 0.000 0.980 68 Q CA 1.476 57.306 55.803 0.045 0.000 0.862 68 Q CB -0.679 28.081 28.738 0.036 0.000 0.905 68 Q HN 0.693 nan 8.270 nan 0.000 0.429 69 G N 0.308 109.136 108.800 0.047 0.000 2.408 69 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 69 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 69 G C 1.554 176.475 174.900 0.036 0.000 1.150 69 G CA 0.393 45.514 45.100 0.035 0.000 0.776 69 G HN 0.306 nan 8.290 nan 0.000 0.542 70 I N 0.158 120.757 120.570 0.048 0.000 2.277 70 I HA -0.032 4.138 4.170 0.000 0.000 0.243 70 I C 2.674 178.806 176.117 0.025 0.000 1.094 70 I CA 0.499 61.821 61.300 0.036 0.000 1.393 70 I CB -0.224 37.788 38.000 0.020 0.000 1.078 70 I HN 0.093 nan 8.210 nan 0.000 0.417 71 L N 0.287 121.522 121.223 0.020 0.000 2.017 71 L HA -0.209 4.131 4.340 0.000 0.000 0.208 71 L C 2.773 179.633 176.870 -0.017 0.000 1.073 71 L CA 1.483 56.329 54.840 0.010 0.000 0.745 71 L CB -0.571 41.497 42.059 0.015 0.000 0.894 71 L HN 0.186 nan 8.230 nan 0.000 0.432 72 R N 0.114 120.592 120.500 -0.037 0.000 2.115 72 R HA -0.099 4.241 4.340 0.000 0.000 0.230 72 R C 2.236 178.469 176.300 -0.111 0.000 1.111 72 R CA 1.145 57.174 56.100 -0.119 0.000 0.976 72 R CB -0.337 29.897 30.300 -0.110 0.000 0.870 72 R HN 0.385 nan 8.270 nan 0.000 0.445 73 G N 0.296 109.088 108.800 -0.014 0.000 2.422 73 G HA2 -0.189 3.771 3.960 0.000 0.000 0.218 73 G HA3 -0.189 3.771 3.960 0.000 0.000 0.218 73 G C 1.322 176.294 174.900 0.120 0.000 1.140 73 G CA 0.347 45.491 45.100 0.074 0.000 0.775 73 G HN 0.218 nan 8.290 nan 0.000 0.545 74 L N 0.907 122.164 121.223 0.057 0.000 2.072 74 L HA -0.057 4.283 4.340 0.000 0.000 0.205 74 L C 3.249 180.136 176.870 0.029 0.000 1.079 74 L CA 1.608 56.482 54.840 0.057 0.000 0.752 74 L CB -0.747 41.343 42.059 0.051 0.000 0.906 74 L HN 0.254 nan 8.230 nan 0.000 0.436 75 T N -0.992 113.549 114.554 -0.021 0.000 2.746 75 T HA -0.237 4.113 4.350 0.000 0.000 0.267 75 T C 1.623 176.340 174.700 0.028 0.000 1.039 75 T CA 1.223 63.305 62.100 -0.029 0.000 1.142 75 T CB -0.602 68.187 68.868 -0.131 0.000 0.866 75 T HN 0.192 nan 8.240 nan 0.000 0.444 76 F N 3.072 122.919 119.950 -0.172 0.000 2.075 76 F HA -0.069 4.458 4.527 -0.000 0.000 0.297 76 F C 2.096 177.963 175.800 0.110 0.000 1.113 76 F CA 1.226 59.267 58.000 0.069 0.000 1.218 76 F CB -0.526 38.501 39.000 0.045 0.000 0.984 76 F HN 0.018 nan 8.300 nan 0.000 0.472 77 N N 0.704 119.380 118.700 -0.039 0.000 2.171 77 N HA -0.087 4.653 4.740 0.000 0.000 0.184 77 N C 2.140 177.550 175.510 -0.167 0.000 1.021 77 N CA 1.675 54.656 53.050 -0.116 0.000 0.854 77 N CB -0.249 38.306 38.487 0.113 0.000 0.994 77 N HN 0.362 nan 8.380 nan 0.000 0.426 78 I N 1.457 121.948 120.570 -0.130 0.000 2.252 78 I HA -0.207 3.963 4.170 0.000 0.000 0.245 78 I C 1.902 177.886 176.117 -0.223 0.000 1.102 78 I CA 0.817 61.991 61.300 -0.210 0.000 1.385 78 I CB -0.228 37.681 38.000 -0.152 0.000 1.064 78 I HN 0.089 nan 8.210 nan 0.000 0.414 79 N N 1.113 119.697 118.700 -0.194 0.000 2.188 79 N HA -0.098 4.642 4.740 0.000 0.000 0.184 79 N C 1.923 177.151 175.510 -0.469 0.000 1.018 79 N CA 1.504 54.420 53.050 -0.224 0.000 0.858 79 N CB -0.363 38.136 38.487 0.020 0.000 0.989 79 N HN 0.402 nan 8.380 nan 0.000 0.426 80 G N 0.006 108.342 108.800 -0.773 0.000 2.440 80 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 80 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 80 G C 1.462 176.014 174.900 -0.581 0.000 1.154 80 G CA 1.360 45.588 45.100 -1.454 0.000 0.767 80 G HN 0.454 nan 8.290 nan 0.000 0.552 81 H N 0.871 119.731 119.070 -0.350 0.000 2.284 81 H HA 0.103 4.659 4.556 0.000 0.000 0.304 81 H C 2.476 177.759 175.328 -0.075 0.000 1.069 81 H CA 1.869 57.907 56.048 -0.018 0.000 1.327 81 H CB -0.287 29.478 29.762 0.005 0.000 1.387 81 H HN 0.263 nan 8.280 nan 0.000 0.498 82 K N 0.102 120.163 120.400 -0.565 0.000 2.063 82 K HA -0.102 4.218 4.320 0.000 0.000 0.208 82 K C 2.409 178.737 176.600 -0.454 0.000 1.048 82 K CA 1.577 57.529 56.287 -0.558 0.000 0.928 82 K CB -0.113 32.158 32.500 -0.383 0.000 0.713 82 K HN 0.315 nan 8.250 nan 0.000 0.442 83 L N -0.265 120.625 121.223 -0.554 0.000 2.156 83 L HA -0.147 4.193 4.340 0.000 0.000 0.208 83 L C 2.124 178.564 176.870 -0.717 0.000 1.095 83 L CA 1.223 55.573 54.840 -0.816 0.000 0.770 83 L CB -0.477 40.729 42.059 -1.421 0.000 0.914 83 L HN 0.248 nan 8.230 nan 0.000 0.439 84 H N -0.484 118.291 119.070 -0.491 0.000 2.428 84 H HA -0.023 4.533 4.556 0.000 0.000 0.296 84 H C 2.282 177.285 175.328 -0.542 0.000 1.062 84 H CA 1.153 56.895 56.048 -0.510 0.000 1.350 84 H CB 0.069 29.432 29.762 -0.665 0.000 1.403 84 H HN 0.311 nan 8.280 nan 0.000 0.533 85 A N 0.466 123.196 122.820 -0.150 0.000 1.930 85 A HA -0.115 4.205 4.320 0.000 0.000 0.217 85 A C 2.230 179.839 177.584 0.042 0.000 1.175 85 A CA 1.360 53.478 52.037 0.135 0.000 0.627 85 A CB -0.541 18.492 19.000 0.055 0.000 0.815 85 A HN 0.355 nan 8.150 nan 0.000 0.443 86 I N -2.245 118.272 120.570 -0.089 0.000 2.286 86 I HA -0.184 3.986 4.170 0.000 0.000 0.245 86 I C 2.403 178.526 176.117 0.011 0.000 1.104 86 I CA 1.212 62.484 61.300 -0.046 0.000 1.397 86 I CB -0.396 37.537 38.000 -0.112 0.000 1.072 86 I HN 0.473 nan 8.210 nan 0.000 0.417 87 Y N 1.048 121.210 120.300 -0.231 0.000 2.081 87 Y HA -0.301 4.249 4.550 -0.000 0.000 0.280 87 Y C 2.156 178.034 175.900 -0.037 0.000 1.163 87 Y CA 1.370 59.353 58.100 -0.195 0.000 1.135 87 Y CB -0.819 37.408 38.460 -0.389 0.000 0.970 87 Y HN 0.133 nan 8.280 nan 0.000 0.498 88 W N 0.457 121.807 121.300 0.082 0.000 2.338 88 W HA -0.234 4.426 4.660 -0.000 0.000 0.304 88 W C 2.255 178.776 176.519 0.003 0.000 1.212 88 W CA 0.772 58.108 57.345 -0.017 0.000 1.264 88 W CB -0.514 28.931 29.460 -0.025 0.000 1.142 88 W HN 0.022 nan 8.180 nan 0.000 0.512 89 N N 0.201 119.030 118.700 0.216 0.000 2.409 89 N HA -0.115 4.625 4.740 0.000 0.000 0.179 89 N C 0.992 176.556 175.510 0.090 0.000 1.032 89 N CA 0.923 54.050 53.050 0.129 0.000 0.898 89 N CB -0.541 37.999 38.487 0.089 0.000 0.971 89 N HN 0.168 nan 8.380 nan 0.000 0.441 90 N N -0.009 118.730 118.700 0.066 0.000 2.461 90 N HA 0.139 4.879 4.740 0.000 0.000 0.188 90 N C -0.328 175.149 175.510 -0.055 0.000 1.134 90 N CA 0.262 53.316 53.050 0.007 0.000 0.878 90 N CB 0.279 38.798 38.487 0.053 0.000 0.972 90 N HN 0.167 nan 8.380 nan 0.000 0.456 91 M N -0.618 118.987 119.600 0.008 0.000 2.644 91 M HA 0.654 5.134 4.480 0.000 0.000 0.304 91 M C -1.195 175.113 176.300 0.014 0.000 1.215 91 M CA -1.009 54.260 55.300 -0.053 0.000 0.871 91 M CB 2.484 35.064 32.600 -0.033 0.000 1.740 91 M HN -0.114 nan 8.290 nan 0.000 0.464 92 A N 1.524 124.274 122.820 -0.117 0.000 2.574 92 A HA 0.856 5.176 4.320 0.000 0.000 0.297 92 A C -2.942 174.527 177.584 -0.191 0.000 1.062 92 A CA -1.542 50.431 52.037 -0.107 0.000 0.686 92 A CB 1.232 20.206 19.000 -0.043 0.000 1.285 92 A HN 0.424 nan 8.150 nan 0.000 0.403 93 P HA 0.124 nan 4.420 nan 0.000 0.266 93 P C 1.274 178.546 177.300 -0.047 0.000 1.186 93 P CA 1.117 64.130 63.100 -0.145 0.000 0.767 93 P CB 0.594 32.239 31.700 -0.092 0.000 0.820 94 A N 4.268 127.106 122.820 0.030 0.000 1.920 94 A HA -0.315 4.005 4.320 0.000 0.000 0.229 94 A C 2.367 179.982 177.584 0.052 0.000 1.516 94 A CA 2.953 55.060 52.037 0.117 0.000 0.714 94 A CB -2.099 17.023 19.000 0.203 0.000 0.845 94 A HN 0.649 nan 8.150 nan 0.000 0.493 95 G N -1.473 107.349 108.800 0.036 0.000 2.433 95 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 95 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 95 G C 1.661 176.566 174.900 0.009 0.000 1.186 95 G CA 1.201 46.315 45.100 0.024 0.000 0.779 95 G HN 0.526 nan 8.290 nan 0.000 0.543 96 K N 1.122 121.522 120.400 0.000 0.000 2.097 96 K HA -0.002 4.318 4.320 0.000 0.000 0.205 96 K C 1.522 178.114 176.600 -0.014 0.000 1.050 96 K CA 0.835 57.121 56.287 -0.002 0.000 0.938 96 K CB -0.542 31.959 32.500 0.002 0.000 0.718 96 K HN 0.279 nan 8.250 nan 0.000 0.442 97 G N -0.718 108.055 108.800 -0.045 0.000 2.522 97 G HA2 0.475 4.435 3.960 0.000 0.000 0.304 97 G HA3 0.475 4.435 3.960 0.000 0.000 0.304 97 G C -0.148 174.705 174.900 -0.079 0.000 1.210 97 G CA 0.065 45.109 45.100 -0.093 0.000 0.960 97 G HN 0.488 nan 8.290 nan 0.000 0.497 98 G N -1.670 107.061 108.800 -0.114 0.000 2.698 98 G HA2 0.511 4.471 3.960 0.000 0.000 0.225 98 G HA3 0.511 4.471 3.960 0.000 0.000 0.225 98 G C 0.800 175.798 174.900 0.164 0.000 1.345 98 G CA 0.506 45.593 45.100 -0.022 0.000 0.871 98 G HN 2.872 nan 8.290 nan 0.000 0.540 99 G N -0.687 108.201 108.800 0.146 0.000 2.527 99 G HA2 0.268 4.228 3.960 0.000 0.000 0.227 99 G HA3 0.268 4.228 3.960 0.000 0.000 0.227 99 G C -0.033 174.848 174.900 -0.031 0.000 1.291 99 G CA 1.070 46.214 45.100 0.074 0.000 0.904 99 G HN 1.613 nan 8.290 nan 0.000 0.577 100 K N 1.238 121.414 120.400 -0.374 0.000 2.267 100 K HA 0.622 4.942 4.320 0.000 0.000 0.246 100 K C -2.164 173.711 176.600 -1.208 0.000 0.954 100 K CA -1.710 53.945 56.287 -1.053 0.000 0.824 100 K CB 2.294 34.325 32.500 -0.783 0.000 1.167 100 K HN 0.433 nan 8.250 nan 0.000 0.431 101 P HA 0.287 nan 4.420 nan 0.000 0.274 101 P C -0.358 176.559 177.300 -0.638 0.000 1.256 101 P CA -0.277 62.079 63.100 -1.240 0.000 0.795 101 P CB 0.930 31.753 31.700 -1.462 0.000 1.038 102 G N -2.247 106.333 108.800 -0.366 0.000 2.975 102 G HA2 0.608 4.568 3.960 0.000 0.000 0.291 102 G HA3 0.608 4.568 3.960 0.000 0.000 0.291 102 G C -0.055 174.746 174.900 -0.165 0.000 1.334 102 G CA -0.196 44.760 45.100 -0.239 0.000 0.843 102 G HN 0.771 nan 8.290 nan 0.000 0.548 103 G N -0.662 108.067 108.800 -0.118 0.000 2.578 103 G HA2 0.167 4.127 3.960 0.000 0.000 0.275 103 G HA3 0.167 4.127 3.960 0.000 0.000 0.275 103 G C 1.523 176.369 174.900 -0.089 0.000 1.271 103 G CA 1.610 46.659 45.100 -0.086 0.000 0.941 103 G HN 1.963 nan 8.290 nan 0.000 0.564 104 A N -1.524 121.253 122.820 -0.073 0.000 1.972 104 A HA 0.156 4.476 4.320 0.000 0.000 0.219 104 A C 2.569 180.103 177.584 -0.084 0.000 1.169 104 A CA 2.707 54.702 52.037 -0.070 0.000 0.635 104 A CB -0.331 18.628 19.000 -0.068 0.000 0.810 104 A HN 1.677 nan 8.150 nan 0.000 0.446 105 L N -0.118 121.047 121.223 -0.097 0.000 1.994 105 L HA -0.074 4.266 4.340 0.000 0.000 0.208 105 L C 2.674 179.438 176.870 -0.176 0.000 1.071 105 L CA 2.319 57.090 54.840 -0.115 0.000 0.745 105 L CB -1.006 40.997 42.059 -0.093 0.000 0.892 105 L HN 0.331 nan 8.230 nan 0.000 0.431 106 A N -0.952 121.735 122.820 -0.222 0.000 1.940 106 A HA -0.292 4.028 4.320 0.000 0.000 0.219 106 A C 2.072 179.567 177.584 -0.149 0.000 1.176 106 A CA 1.953 53.835 52.037 -0.258 0.000 0.631 106 A CB -1.007 17.825 19.000 -0.281 0.000 0.814 106 A HN 0.629 nan 8.150 nan 0.000 0.446 107 D N -0.452 119.886 120.400 -0.104 0.000 2.117 107 D HA -0.085 4.555 4.640 0.000 0.000 0.198 107 D C 1.839 178.126 176.300 -0.021 0.000 0.982 107 D CA 1.062 55.029 54.000 -0.055 0.000 0.828 107 D CB -0.151 40.622 40.800 -0.045 0.000 0.967 107 D HN 0.402 nan 8.370 nan 0.000 0.464 108 L N 0.120 121.333 121.223 -0.016 0.000 2.093 108 L HA -0.071 4.269 4.340 0.000 0.000 0.208 108 L C 2.479 179.396 176.870 0.078 0.000 1.085 108 L CA 0.612 55.476 54.840 0.039 0.000 0.755 108 L CB -0.300 41.793 42.059 0.057 0.000 0.904 108 L HN 0.193 nan 8.230 nan 0.000 0.435 109 I N -0.230 120.346 120.570 0.010 0.000 2.286 109 I HA -0.298 3.872 4.170 0.000 0.000 0.248 109 I C 2.036 178.247 176.117 0.156 0.000 1.115 109 I CA 1.125 62.451 61.300 0.042 0.000 1.392 109 I CB -0.283 37.561 38.000 -0.260 0.000 1.065 109 I HN 0.262 nan 8.210 nan 0.000 0.418 110 D N 1.001 121.440 120.400 0.064 0.000 2.117 110 D HA -0.140 4.500 4.640 0.000 0.000 0.198 110 D C 2.192 178.539 176.300 0.078 0.000 0.982 110 D CA 1.198 55.239 54.000 0.069 0.000 0.828 110 D CB -0.078 40.732 40.800 0.017 0.000 0.967 110 D HN 0.289 nan 8.370 nan 0.000 0.464 111 K N 0.154 120.591 120.400 0.063 0.000 2.148 111 K HA -0.062 4.258 4.320 0.000 0.000 0.204 111 K C 2.065 178.686 176.600 0.035 0.000 1.050 111 K CA 0.831 57.145 56.287 0.045 0.000 0.942 111 K CB 0.025 32.547 32.500 0.037 0.000 0.724 111 K HN 0.223 nan 8.250 nan 0.000 0.446 112 Q N -1.156 118.680 119.800 0.061 0.000 2.391 112 Q HA 0.023 4.363 4.340 0.000 0.000 0.211 112 Q C 0.616 176.451 176.000 -0.275 0.000 0.908 112 Q CA 0.697 56.449 55.803 -0.085 0.000 0.920 112 Q CB 0.481 29.179 28.738 -0.067 0.000 1.056 112 Q HN 0.353 nan 8.270 nan 0.000 0.523 113 Y N -1.735 118.626 120.300 0.103 0.000 2.527 113 Y HA 0.317 4.867 4.550 -0.000 0.000 0.247 113 Y C 1.431 177.381 175.900 0.084 0.000 1.138 113 Y CA 0.255 58.432 58.100 0.128 0.000 1.228 113 Y CB 1.418 40.017 38.460 0.233 0.000 1.252 113 Y HN 0.152 nan 8.280 nan 0.000 0.531 114 G N 0.664 109.565 108.800 0.168 0.000 2.498 114 G HA2 -0.291 3.669 3.960 0.000 0.000 0.229 114 G HA3 -0.291 3.669 3.960 0.000 0.000 0.229 114 G C 0.362 175.324 174.900 0.102 0.000 1.156 114 G CA 0.394 45.556 45.100 0.105 0.000 0.680 114 G HN 0.772 nan 8.290 nan 0.000 0.512 115 S N -1.660 114.124 115.700 0.140 0.000 2.615 115 S HA 0.600 5.070 4.470 0.000 0.000 0.268 115 S C 0.210 174.899 174.600 0.150 0.000 1.146 115 S CA 0.390 58.657 58.200 0.111 0.000 0.818 115 S CB 0.858 64.099 63.200 0.068 0.000 1.111 115 S HN 1.309 nan 8.310 nan 0.000 0.465 116 F N 1.631 121.555 119.950 -0.044 0.000 2.234 116 F HA 0.061 4.587 4.527 -0.000 0.000 0.299 116 F C 1.639 177.418 175.800 -0.035 0.000 1.087 116 F CA 1.789 59.745 58.000 -0.074 0.000 1.340 116 F CB -0.456 38.429 39.000 -0.191 0.000 1.031 116 F HN 0.677 nan 8.300 nan 0.000 0.500 117 D N -0.045 120.254 120.400 -0.169 0.000 2.117 117 D HA -0.148 4.492 4.640 0.000 0.000 0.197 117 D C 2.436 178.604 176.300 -0.221 0.000 0.987 117 D CA 0.773 54.611 54.000 -0.270 0.000 0.829 117 D CB -0.250 40.478 40.800 -0.119 0.000 0.961 117 D HN 0.185 nan 8.370 nan 0.000 0.460 118 R N 0.097 120.556 120.500 -0.067 0.000 2.066 118 R HA -0.095 4.245 4.340 0.000 0.000 0.232 118 R C 2.302 178.606 176.300 0.006 0.000 1.131 118 R CA 0.471 56.576 56.100 0.008 0.000 0.955 118 R CB -0.997 29.371 30.300 0.114 0.000 0.851 118 R HN 0.234 nan 8.270 nan 0.000 0.432 119 F N 1.968 121.837 119.950 -0.136 0.000 2.091 119 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 119 F C 2.335 177.989 175.800 -0.243 0.000 1.103 119 F CA 1.964 59.785 58.000 -0.299 0.000 1.228 119 F CB -0.238 38.509 39.000 -0.422 0.000 0.984 119 F HN -0.084 nan 8.300 nan 0.000 0.477 120 K N -0.082 119.970 120.400 -0.580 0.000 2.063 120 K HA -0.240 4.080 4.320 0.000 0.000 0.208 120 K C 2.235 178.608 176.600 -0.377 0.000 1.048 120 K CA 1.967 57.779 56.287 -0.793 0.000 0.928 120 K CB -0.230 31.558 32.500 -1.188 0.000 0.713 120 K HN 0.452 nan 8.250 nan 0.000 0.442 121 Q N -0.498 119.138 119.800 -0.274 0.000 2.046 121 Q HA -0.126 4.214 4.340 0.000 0.000 0.200 121 Q C 2.028 177.990 176.000 -0.063 0.000 0.975 121 Q CA 1.585 57.311 55.803 -0.129 0.000 0.836 121 Q CB 0.150 28.831 28.738 -0.094 0.000 0.896 121 Q HN 0.132 nan 8.270 nan 0.000 0.428 122 V N 0.163 120.039 119.914 -0.063 0.000 2.358 122 V HA -0.219 3.901 4.120 0.000 0.000 0.246 122 V C 1.830 177.898 176.094 -0.044 0.000 1.047 122 V CA 1.553 63.848 62.300 -0.009 0.000 1.035 122 V CB -0.533 31.359 31.823 0.114 0.000 0.658 122 V HN 0.320 nan 8.190 nan 0.000 0.452 123 F N 1.021 120.792 119.950 -0.300 0.000 2.134 123 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 123 F C 2.598 178.375 175.800 -0.037 0.000 1.097 123 F CA 1.890 59.751 58.000 -0.230 0.000 1.264 123 F CB -0.161 38.604 39.000 -0.391 0.000 1.001 123 F HN 0.048 nan 8.300 nan 0.000 0.479 124 S N -0.304 115.534 115.700 0.229 0.000 2.368 124 S HA -0.230 4.240 4.470 0.000 0.000 0.224 124 S C 1.980 176.570 174.600 -0.016 0.000 1.029 124 S CA 1.360 59.666 58.200 0.177 0.000 0.988 124 S CB -0.411 62.934 63.200 0.243 0.000 0.838 124 S HN 0.525 nan 8.310 nan 0.000 0.462 125 E N 0.785 120.964 120.200 -0.034 0.000 2.110 125 E HA -0.116 4.234 4.350 0.000 0.000 0.193 125 E C 1.934 178.472 176.600 -0.104 0.000 0.988 125 E CA 1.226 57.591 56.400 -0.057 0.000 0.804 125 E CB -0.025 29.652 29.700 -0.038 0.000 0.745 125 E HN 0.384 nan 8.360 nan 0.000 0.458 126 S N 0.351 115.957 115.700 -0.157 0.000 2.368 126 S HA -0.114 4.356 4.470 0.000 0.000 0.224 126 S C 2.039 176.482 174.600 -0.263 0.000 1.029 126 S CA 0.904 58.980 58.200 -0.207 0.000 0.988 126 S CB -0.160 62.879 63.200 -0.268 0.000 0.838 126 S HN 0.454 nan 8.310 nan 0.000 0.462 127 A N 2.469 125.078 122.820 -0.351 0.000 1.933 127 A HA -0.096 4.224 4.320 0.000 0.000 0.218 127 A C 1.883 179.337 177.584 -0.216 0.000 1.175 127 A CA 1.265 53.099 52.037 -0.339 0.000 0.628 127 A CB -0.529 18.241 19.000 -0.383 0.000 0.814 127 A HN 0.439 nan 8.150 nan 0.000 0.444 128 N N 0.126 118.730 118.700 -0.161 0.000 2.457 128 N HA -0.091 4.649 4.740 0.000 0.000 0.180 128 N C 1.761 177.205 175.510 -0.110 0.000 1.050 128 N CA 1.323 54.300 53.050 -0.121 0.000 0.906 128 N CB -0.048 38.388 38.487 -0.085 0.000 0.968 128 N HN 0.644 nan 8.380 nan 0.000 0.445 129 S N 0.155 115.785 115.700 -0.116 0.000 2.528 129 S HA 0.032 4.502 4.470 0.000 0.000 0.219 129 S C 0.803 175.338 174.600 -0.107 0.000 0.985 129 S CA -0.366 57.775 58.200 -0.098 0.000 0.914 129 S CB -0.235 62.912 63.200 -0.089 0.000 0.776 129 S HN 0.172 nan 8.310 nan 0.000 0.526 130 L N 4.336 125.480 121.223 -0.131 0.000 2.584 130 L HA 0.311 4.651 4.340 0.000 0.000 0.272 130 L C -2.479 174.314 176.870 -0.128 0.000 1.195 130 L CA -1.297 53.460 54.840 -0.137 0.000 0.920 130 L CB -0.107 41.854 42.059 -0.163 0.000 1.173 130 L HN 0.034 nan 8.230 nan 0.000 0.489 131 P HA 0.364 nan 4.420 nan 0.000 0.274 131 P C 0.278 177.491 177.300 -0.144 0.000 1.470 131 P CA 0.497 63.529 63.100 -0.114 0.000 1.001 131 P CB 0.372 32.014 31.700 -0.097 0.000 1.332 132 G N 2.833 111.542 108.800 -0.151 0.000 2.482 132 G HA2 -0.162 3.798 3.960 0.000 0.000 0.214 132 G HA3 -0.162 3.798 3.960 0.000 0.000 0.214 132 G C -0.597 174.126 174.900 -0.295 0.000 1.271 132 G CA -0.690 44.290 45.100 -0.200 0.000 0.944 132 G HN 0.445 nan 8.290 nan 0.000 0.568 133 S N 0.668 116.092 115.700 -0.459 0.000 2.565 133 S HA 0.715 5.185 4.470 0.000 0.000 0.274 133 S C 0.842 174.975 174.600 -0.779 0.000 1.309 133 S CA 1.270 58.978 58.200 -0.819 0.000 1.043 133 S CB 0.898 63.265 63.200 -1.389 0.000 0.939 133 S HN 2.231 nan 8.310 nan 0.000 0.504 134 G N 1.451 109.845 108.800 -0.677 0.000 2.404 134 G HA2 0.380 4.340 3.960 0.000 0.000 0.253 134 G HA3 0.380 4.340 3.960 0.000 0.000 0.253 134 G C -2.500 172.287 174.900 -0.188 0.000 1.253 134 G CA -0.828 44.142 45.100 -0.216 0.000 0.917 134 G HN 0.580 nan 8.290 nan 0.000 0.480 135 W N -0.919 120.302 121.300 -0.132 0.000 3.062 135 W HA 0.719 5.379 4.660 -0.000 0.000 0.336 135 W C -0.464 175.922 176.519 -0.223 0.000 1.224 135 W CA -0.701 56.537 57.345 -0.178 0.000 1.159 135 W CB 1.659 31.020 29.460 -0.165 0.000 1.454 135 W HN 0.488 nan 8.180 nan 0.000 0.569 136 T N 1.886 116.434 114.554 -0.011 0.000 2.792 136 T HA 0.688 5.038 4.350 0.000 0.000 0.280 136 T C -0.828 173.836 174.700 -0.060 0.000 0.990 136 T CA -0.461 61.528 62.100 -0.184 0.000 0.960 136 T CB 1.207 69.787 68.868 -0.480 0.000 0.939 136 T HN 0.202 nan 8.240 nan 0.000 0.439 137 V N 3.417 123.276 119.914 -0.092 0.000 3.001 137 V HA 0.675 4.795 4.120 0.000 0.000 0.314 137 V C -0.949 175.132 176.094 -0.021 0.000 1.099 137 V CA -1.059 61.177 62.300 -0.106 0.000 0.989 137 V CB 2.262 33.810 31.823 -0.457 0.000 1.040 137 V HN 0.690 nan 8.190 nan 0.000 0.434 138 L N 2.549 123.787 121.223 0.026 0.000 2.342 138 L HA 0.646 4.986 4.340 0.000 0.000 0.276 138 L C -1.239 175.644 176.870 0.022 0.000 0.997 138 L CA 0.059 55.011 54.840 0.187 0.000 0.838 138 L CB 0.956 43.260 42.059 0.408 0.000 1.224 138 L HN 0.545 nan 8.230 nan 0.000 0.416 139 Y N 3.572 123.994 120.300 0.203 0.000 2.458 139 Y HA 0.452 5.002 4.550 -0.000 0.000 0.322 139 Y C -0.837 175.169 175.900 0.176 0.000 1.259 139 Y CA -0.158 58.021 58.100 0.131 0.000 1.302 139 Y CB 1.132 39.632 38.460 0.067 0.000 1.314 139 Y HN 0.528 nan 8.280 nan 0.000 0.509 140 Y N 1.610 122.020 120.300 0.185 0.000 2.328 140 Y HA 0.346 4.896 4.550 -0.000 0.000 0.333 140 Y C -1.139 174.796 175.900 0.059 0.000 0.958 140 Y CA -1.788 56.373 58.100 0.103 0.000 1.167 140 Y CB 0.928 39.413 38.460 0.041 0.000 1.151 140 Y HN 0.576 nan 8.280 nan 0.000 0.470 141 D N 5.199 125.254 120.400 -0.575 0.000 2.380 141 D HA 0.102 4.742 4.640 0.000 0.000 0.230 141 D C 0.696 176.521 176.300 -0.792 0.000 1.154 141 D CA -0.146 53.554 54.000 -0.501 0.000 0.859 141 D CB 0.569 41.228 40.800 -0.235 0.000 1.045 141 D HN 0.783 nan 8.370 nan 0.000 0.495 142 N N 3.532 121.868 118.700 -0.607 0.000 2.309 142 N HA -0.198 4.543 4.740 0.000 0.000 0.182 142 N C 1.245 176.668 175.510 -0.146 0.000 1.018 142 N CA 0.449 53.308 53.050 -0.318 0.000 0.876 142 N CB 0.128 38.609 38.487 -0.011 0.000 0.972 142 N HN 0.603 nan 8.380 nan 0.000 0.434 143 E N 1.557 121.672 120.200 -0.141 0.000 2.028 143 E HA -0.133 4.217 4.350 0.000 0.000 0.190 143 E C 1.812 178.374 176.600 -0.063 0.000 0.984 143 E CA 1.711 58.067 56.400 -0.073 0.000 0.800 143 E CB 0.127 29.789 29.700 -0.065 0.000 0.758 143 E HN 0.459 nan 8.360 nan 0.000 0.448 144 S N -1.564 114.082 115.700 -0.089 0.000 2.470 144 S HA 0.218 4.688 4.470 0.000 0.000 0.222 144 S C 1.585 176.161 174.600 -0.040 0.000 1.024 144 S CA 0.605 58.774 58.200 -0.052 0.000 0.931 144 S CB 0.752 63.925 63.200 -0.045 0.000 0.791 144 S HN 0.537 nan 8.310 nan 0.000 0.513 145 G N 1.390 110.126 108.800 -0.107 0.000 2.175 145 G HA2 -0.211 3.749 3.960 0.000 0.000 0.244 145 G HA3 -0.211 3.749 3.960 0.000 0.000 0.244 145 G C -0.238 174.701 174.900 0.065 0.000 0.982 145 G CA -0.064 45.033 45.100 -0.005 0.000 0.641 145 G HN 0.513 nan 8.290 nan 0.000 0.527 146 N N 0.014 118.708 118.700 -0.011 0.000 2.530 146 N HA 0.514 5.254 4.740 0.000 0.000 0.277 146 N C 0.316 175.918 175.510 0.152 0.000 1.168 146 N CA -0.196 52.900 53.050 0.077 0.000 0.979 146 N CB 0.960 39.475 38.487 0.047 0.000 1.141 146 N HN 0.240 nan 8.380 nan 0.000 0.459 147 L N 2.161 123.550 121.223 0.276 0.000 2.288 147 L HA 0.214 4.554 4.340 0.000 0.000 0.283 147 L C 0.253 177.359 176.870 0.392 0.000 1.072 147 L CA -0.555 54.508 54.840 0.371 0.000 0.862 147 L CB 0.597 42.904 42.059 0.414 0.000 1.245 147 L HN 0.336 nan 8.230 nan 0.000 0.432 148 Q N 3.477 123.476 119.800 0.331 0.000 2.274 148 Q HA 0.441 4.781 4.340 0.000 0.000 0.256 148 Q C -0.623 175.602 176.000 0.374 0.000 0.927 148 Q CA -0.018 55.980 55.803 0.326 0.000 0.939 148 Q CB 1.129 30.014 28.738 0.245 0.000 1.201 148 Q HN 0.479 nan 8.270 nan 0.000 0.426 149 I N 3.850 124.624 120.570 0.340 0.000 2.532 149 I HA 0.390 4.560 4.170 0.000 0.000 0.292 149 I C -0.150 176.065 176.117 0.164 0.000 1.014 149 I CA -0.611 60.842 61.300 0.256 0.000 1.340 149 I CB 1.063 39.189 38.000 0.211 0.000 1.422 149 I HN 0.677 nan 8.210 nan 0.000 0.528 150 M N 4.748 124.392 119.600 0.073 0.000 2.414 150 M HA 0.274 4.754 4.480 0.000 0.000 0.287 150 M C -1.099 175.175 176.300 -0.043 0.000 1.181 150 M CA -0.436 54.905 55.300 0.069 0.000 0.933 150 M CB 1.937 34.700 32.600 0.271 0.000 1.732 150 M HN 0.542 nan 8.290 nan 0.000 0.486 151 T N 1.526 116.041 114.554 -0.064 0.000 2.744 151 T HA 0.747 5.097 4.350 0.000 0.000 0.291 151 T C -0.529 174.119 174.700 -0.086 0.000 0.957 151 T CA -0.756 61.281 62.100 -0.104 0.000 1.002 151 T CB 0.653 69.447 68.868 -0.124 0.000 0.919 151 T HN 0.501 nan 8.240 nan 0.000 0.468 152 V N 3.562 123.428 119.914 -0.081 0.000 2.394 152 V HA 0.328 4.448 4.120 0.000 0.000 0.282 152 V C 0.318 176.356 176.094 -0.094 0.000 1.031 152 V CA -0.771 61.448 62.300 -0.133 0.000 0.881 152 V CB 1.251 32.947 31.823 -0.213 0.000 0.982 152 V HN 0.916 nan 8.190 nan 0.000 0.451 153 E N 4.905 125.002 120.200 -0.171 0.000 2.227 153 E HA 0.310 4.660 4.350 0.000 0.000 0.282 153 E C 0.433 176.885 176.600 -0.245 0.000 1.015 153 E CA -0.114 56.164 56.400 -0.204 0.000 0.823 153 E CB 0.806 30.374 29.700 -0.219 0.000 1.081 153 E HN 0.711 nan 8.360 nan 0.000 0.396 154 N N 1.106 119.685 118.700 -0.201 0.000 1.324 154 N HA -0.257 4.483 4.740 0.000 0.000 0.111 154 N C 0.202 175.836 175.510 0.207 0.000 0.839 154 N CA 1.173 54.190 53.050 -0.055 0.000 0.856 154 N CB -0.492 37.856 38.487 -0.232 0.000 0.936 154 N HN 0.658 nan 8.380 nan 0.000 0.657 155 H N -0.261 119.065 119.070 0.428 0.000 2.654 155 H HA 0.189 4.745 4.556 0.000 0.000 0.264 155 H C 1.156 176.670 175.328 0.311 0.000 0.954 155 H CA 1.328 57.612 56.048 0.394 0.000 1.199 155 H CB -0.033 29.878 29.762 0.249 0.000 1.446 155 H HN 0.484 nan 8.280 nan 0.000 0.516 156 F N -1.615 118.512 119.950 0.295 0.000 2.729 156 F HA 0.479 5.007 4.527 0.000 0.000 0.315 156 F C 0.025 175.896 175.800 0.119 0.000 1.102 156 F CA -0.680 57.466 58.000 0.244 0.000 1.204 156 F CB -0.065 39.085 39.000 0.251 0.000 1.052 156 F HN -0.232 nan 8.300 nan 0.000 0.551 157 M N 1.800 121.188 119.600 -0.353 0.000 2.268 157 M HA 0.358 4.838 4.480 0.000 0.000 0.344 157 M C -0.145 176.021 176.300 -0.223 0.000 1.106 157 M CA -0.377 54.782 55.300 -0.235 0.000 1.010 157 M CB 1.248 33.653 32.600 -0.324 0.000 1.649 157 M HN 0.165 nan 8.290 nan 0.000 0.443 158 N N -0.516 118.117 118.700 -0.111 0.000 3.002 158 N HA -0.139 4.601 4.740 0.000 0.000 0.229 158 N C -0.610 174.878 175.510 -0.037 0.000 0.927 158 N CA 0.561 53.563 53.050 -0.080 0.000 0.980 158 N CB -1.515 36.914 38.487 -0.096 0.000 1.077 158 N HN 0.690 nan 8.380 nan 0.000 0.572 159 H N 0.734 119.836 119.070 0.053 0.000 2.771 159 H HA 0.288 4.844 4.556 0.000 0.000 0.364 159 H C 0.952 176.216 175.328 -0.106 0.000 1.133 159 H CA 0.331 56.408 56.048 0.048 0.000 1.423 159 H CB 0.723 30.514 29.762 0.049 0.000 1.425 159 H HN 0.127 nan 8.280 nan 0.000 0.606 160 I N 1.917 122.350 120.570 -0.229 0.000 2.312 160 I HA 0.170 4.340 4.170 0.000 0.000 0.290 160 I C 0.601 176.553 176.117 -0.275 0.000 1.008 160 I CA -0.760 60.357 61.300 -0.305 0.000 1.226 160 I CB 1.052 38.759 38.000 -0.488 0.000 1.371 160 I HN 0.544 nan 8.210 nan 0.000 0.468 161 A N 5.437 128.178 122.820 -0.133 0.000 2.598 161 A HA -0.007 4.313 4.320 0.000 0.000 0.239 161 A C 1.136 178.649 177.584 -0.118 0.000 1.032 161 A CA 0.604 52.583 52.037 -0.095 0.000 0.760 161 A CB -0.248 18.722 19.000 -0.049 0.000 0.946 161 A HN 0.986 nan 8.150 nan 0.000 0.512 162 E N -0.481 119.663 120.200 -0.094 0.000 3.912 162 E HA -0.236 4.114 4.350 0.000 0.000 0.335 162 E C -0.267 176.275 176.600 -0.096 0.000 0.654 162 E CA 1.194 57.552 56.400 -0.071 0.000 1.177 162 E CB -1.843 27.832 29.700 -0.042 0.000 1.650 162 E HN 0.694 nan 8.360 nan 0.000 0.430 163 L N 2.970 124.091 121.223 -0.169 0.000 2.380 163 L HA 0.279 4.619 4.340 0.000 0.000 0.273 163 L C -1.562 175.280 176.870 -0.047 0.000 1.138 163 L CA -1.587 53.156 54.840 -0.162 0.000 0.832 163 L CB -0.308 41.577 42.059 -0.289 0.000 1.124 163 L HN -0.114 nan 8.230 nan 0.000 0.454 164 P HA 0.133 nan 4.420 nan 0.000 0.278 164 P C -0.607 176.731 177.300 0.063 0.000 1.238 164 P CA -0.348 62.652 63.100 -0.166 0.000 0.794 164 P CB 1.419 32.644 31.700 -0.792 0.000 0.955 165 V N 4.714 124.654 119.914 0.043 0.000 2.461 165 V HA 0.041 4.161 4.120 0.000 0.000 0.275 165 V C 1.578 177.683 176.094 0.019 0.000 1.047 165 V CA 0.008 62.305 62.300 -0.005 0.000 0.955 165 V CB 0.777 32.550 31.823 -0.082 0.000 0.988 165 V HN 0.466 nan 8.190 nan 0.000 0.471 166 I N 4.370 124.968 120.570 0.047 0.000 3.039 166 I HA 0.281 4.451 4.170 0.000 0.000 0.270 166 I C 0.220 176.386 176.117 0.082 0.000 1.150 166 I CA 1.015 62.369 61.300 0.090 0.000 1.448 166 I CB 0.231 38.316 38.000 0.142 0.000 1.197 166 I HN 0.425 nan 8.210 nan 0.000 0.450 167 L N 0.409 121.684 121.223 0.086 0.000 2.445 167 L HA 0.664 5.004 4.340 0.000 0.000 0.262 167 L C -1.275 175.670 176.870 0.125 0.000 0.974 167 L CA -0.425 54.469 54.840 0.090 0.000 0.822 167 L CB 3.001 45.121 42.059 0.102 0.000 1.339 167 L HN 0.022 nan 8.230 nan 0.000 0.409 168 I N 3.884 124.561 120.570 0.179 0.000 2.775 168 I HA 0.680 4.850 4.170 0.000 0.000 0.295 168 I C -1.675 174.540 176.117 0.164 0.000 1.287 168 I CA -0.616 60.780 61.300 0.159 0.000 1.029 168 I CB 2.310 40.334 38.000 0.041 0.000 1.282 168 I HN 0.410 nan 8.210 nan 0.000 0.426 169 V N 4.054 123.927 119.914 -0.068 0.000 2.588 169 V HA 0.454 4.574 4.120 0.000 0.000 0.304 169 V C -0.652 175.290 176.094 -0.253 0.000 1.042 169 V CA -0.672 61.354 62.300 -0.458 0.000 0.877 169 V CB 1.577 32.732 31.823 -1.114 0.000 0.996 169 V HN 0.661 nan 8.190 nan 0.000 0.425 170 D N 2.887 122.951 120.400 -0.560 0.000 2.312 170 D HA 0.247 4.887 4.640 0.000 0.000 0.252 170 D C 0.404 176.388 176.300 -0.526 0.000 1.150 170 D CA 0.060 53.422 54.000 -1.064 0.000 0.870 170 D CB 1.534 41.354 40.800 -1.633 0.000 1.153 170 D HN 0.745 nan 8.370 nan 0.000 0.457 171 E N 2.664 122.546 120.200 -0.531 0.000 2.624 171 E HA 0.079 4.429 4.350 0.000 0.000 0.210 171 E C -0.288 176.154 176.600 -0.264 0.000 0.997 171 E CA -0.573 55.687 56.400 -0.232 0.000 0.999 171 E CB 0.355 29.935 29.700 -0.200 0.000 1.040 171 E HN 0.360 nan 8.360 nan 0.000 0.469 172 F N 1.750 121.278 119.950 -0.704 0.000 2.459 172 F HA 0.031 4.558 4.527 0.000 0.000 0.346 172 F C 1.731 177.074 175.800 -0.762 0.000 1.128 172 F CA 0.338 57.891 58.000 -0.746 0.000 1.268 172 F CB 0.772 39.105 39.000 -1.113 0.000 1.161 172 F HN -0.000 nan 8.300 nan 0.000 0.583 173 E N 0.866 120.755 120.200 -0.519 0.000 2.160 173 E HA -0.263 4.087 4.350 0.000 0.000 0.195 173 E C 1.955 178.118 176.600 -0.728 0.000 0.991 173 E CA 1.493 57.469 56.400 -0.707 0.000 0.810 173 E CB -0.354 29.106 29.700 -0.400 0.000 0.742 173 E HN 0.718 nan 8.360 nan 0.000 0.466 174 H N -0.664 118.158 119.070 -0.413 0.000 2.543 174 H HA 0.128 4.684 4.556 0.000 0.000 0.286 174 H C 1.701 176.745 175.328 -0.473 0.000 1.037 174 H CA 0.761 56.567 56.048 -0.403 0.000 1.250 174 H CB 0.020 29.452 29.762 -0.550 0.000 1.373 174 H HN 0.114 nan 8.280 nan 0.000 0.580 175 A N 0.816 123.300 122.820 -0.560 0.000 2.119 175 A HA -0.032 4.288 4.320 0.000 0.000 0.216 175 A C 1.310 178.784 177.584 -0.183 0.000 1.152 175 A CA 0.831 52.711 52.037 -0.261 0.000 0.708 175 A CB -0.481 18.378 19.000 -0.234 0.000 0.805 175 A HN 0.759 nan 8.150 nan 0.000 0.460 176 Y N -7.661 112.484 120.300 -0.259 0.000 2.617 176 Y HA 0.319 4.869 4.550 0.000 0.000 0.280 176 Y C 1.374 177.320 175.900 0.076 0.000 1.005 176 Y CA -0.710 57.302 58.100 -0.147 0.000 1.194 176 Y CB -0.378 37.707 38.460 -0.624 0.000 1.405 176 Y HN -0.016 nan 8.280 nan 0.000 0.580 177 Y N 1.870 121.931 120.300 -0.398 0.000 2.114 177 Y HA -0.235 4.315 4.550 0.000 0.000 0.282 177 Y C 2.168 178.080 175.900 0.020 0.000 1.165 177 Y CA 2.603 60.616 58.100 -0.146 0.000 1.148 177 Y CB -0.207 38.103 38.460 -0.250 0.000 0.972 177 Y HN 0.224 nan 8.280 nan 0.000 0.504 178 L N -0.392 120.925 121.223 0.157 0.000 2.127 178 L HA -0.283 4.057 4.340 0.000 0.000 0.211 178 L C 2.445 179.337 176.870 0.037 0.000 1.089 178 L CA 2.009 56.918 54.840 0.114 0.000 0.757 178 L CB -0.420 41.708 42.059 0.115 0.000 0.899 178 L HN 0.369 nan 8.230 nan 0.000 0.434 179 Q N -1.328 118.485 119.800 0.022 0.000 2.387 179 Q HA -0.074 4.266 4.340 0.000 0.000 0.212 179 Q C 1.591 177.412 176.000 -0.298 0.000 0.925 179 Q CA 0.578 56.287 55.803 -0.156 0.000 0.901 179 Q CB 0.245 28.846 28.738 -0.228 0.000 1.020 179 Q HN 0.460 nan 8.270 nan 0.000 0.545 180 Y N 0.149 120.487 120.300 0.064 0.000 2.449 180 Y HA 0.289 4.839 4.550 -0.000 0.000 0.254 180 Y C 0.599 176.437 175.900 -0.103 0.000 1.140 180 Y CA -0.105 58.018 58.100 0.039 0.000 1.272 180 Y CB 0.672 39.206 38.460 0.124 0.000 1.114 180 Y HN 0.018 nan 8.280 nan 0.000 0.525 181 K N 0.360 120.628 120.400 -0.221 0.000 1.882 181 K HA -0.313 4.007 4.320 0.000 0.000 0.199 181 K C 0.732 176.892 176.600 -0.733 0.000 1.562 181 K CA 1.689 57.471 56.287 -0.842 0.000 0.515 181 K CB -1.192 31.075 32.500 -0.388 0.000 0.682 181 K HN 0.425 nan 8.250 nan 0.000 0.843 182 N N 1.201 119.678 118.700 -0.372 0.000 2.449 182 N HA -0.036 4.704 4.740 0.000 0.000 0.191 182 N C -0.214 175.316 175.510 0.034 0.000 1.161 182 N CA 0.707 53.763 53.050 0.009 0.000 0.863 182 N CB 0.262 38.809 38.487 0.100 0.000 0.980 182 N HN 0.225 nan 8.380 nan 0.000 0.458 183 K N 1.424 121.829 120.400 0.010 0.000 2.502 183 K HA 0.164 4.484 4.320 0.000 0.000 0.244 183 K C 1.260 177.766 176.600 -0.158 0.000 1.249 183 K CA -0.296 55.986 56.287 -0.010 0.000 1.193 183 K CB 0.097 32.642 32.500 0.076 0.000 1.674 183 K HN 0.073 nan 8.250 nan 0.000 0.302 184 R N 0.394 120.710 120.500 -0.308 0.000 2.105 184 R HA -0.132 4.208 4.340 0.000 0.000 0.239 184 R C 1.621 177.716 176.300 -0.343 0.000 1.135 184 R CA 1.882 57.607 56.100 -0.625 0.000 0.967 184 R CB -0.167 29.851 30.300 -0.471 0.000 0.861 184 R HN 0.633 nan 8.270 nan 0.000 0.442 185 G N 0.309 108.993 108.800 -0.192 0.000 2.432 185 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 185 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 185 G C 0.842 175.676 174.900 -0.110 0.000 1.135 185 G CA 0.882 45.908 45.100 -0.122 0.000 0.767 185 G HN 0.332 nan 8.290 nan 0.000 0.550 186 D N -0.904 119.429 120.400 -0.112 0.000 2.144 186 D HA -0.085 4.555 4.640 0.000 0.000 0.200 186 D C 1.895 178.006 176.300 -0.315 0.000 0.978 186 D CA 0.588 54.544 54.000 -0.073 0.000 0.833 186 D CB -0.275 40.588 40.800 0.105 0.000 0.961 186 D HN 0.405 nan 8.370 nan 0.000 0.470 187 Y N 1.231 121.070 120.300 -0.768 0.000 2.200 187 Y HA -0.089 4.461 4.550 -0.000 0.000 0.290 187 Y C 1.896 177.582 175.900 -0.356 0.000 1.137 187 Y CA 1.220 58.738 58.100 -0.969 0.000 1.163 187 Y CB -0.524 37.391 38.460 -0.907 0.000 0.988 187 Y HN -0.085 nan 8.280 nan 0.000 0.518 188 L N 0.473 121.387 121.223 -0.514 0.000 2.083 188 L HA -0.256 4.084 4.340 0.000 0.000 0.209 188 L C 2.169 179.003 176.870 -0.060 0.000 1.083 188 L CA 1.428 56.020 54.840 -0.413 0.000 0.752 188 L CB -0.644 41.282 42.059 -0.221 0.000 0.899 188 L HN 0.281 nan 8.230 nan 0.000 0.433 189 N N 0.082 118.803 118.700 0.036 0.000 2.188 189 N HA -0.112 4.628 4.740 0.000 0.000 0.184 189 N C 1.866 177.490 175.510 0.190 0.000 1.018 189 N CA 1.463 54.644 53.050 0.219 0.000 0.858 189 N CB -0.210 38.355 38.487 0.130 0.000 0.989 189 N HN 0.307 nan 8.380 nan 0.000 0.426 190 A N 0.031 122.898 122.820 0.078 0.000 1.898 190 A HA -0.129 4.191 4.320 0.000 0.000 0.216 190 A C 2.118 179.709 177.584 0.011 0.000 1.181 190 A CA 1.068 53.189 52.037 0.140 0.000 0.620 190 A CB -1.141 18.041 19.000 0.304 0.000 0.819 190 A HN 0.521 nan 8.150 nan 0.000 0.442 191 W N -0.261 120.862 121.300 -0.296 0.000 2.325 191 W HA -0.245 4.415 4.660 -0.000 0.000 0.299 191 W C 1.678 178.008 176.519 -0.315 0.000 1.215 191 W CA 1.803 58.919 57.345 -0.381 0.000 1.244 191 W CB -0.596 28.453 29.460 -0.683 0.000 1.140 191 W HN 0.448 nan 8.180 nan 0.000 0.523 192 W N 0.911 121.990 121.300 -0.368 0.000 2.364 192 W HA -0.230 4.430 4.660 0.000 0.000 0.281 192 W C 2.076 178.305 176.519 -0.483 0.000 1.219 192 W CA 1.190 58.216 57.345 -0.533 0.000 1.220 192 W CB -0.722 28.634 29.460 -0.174 0.000 1.127 192 W HN -0.116 nan 8.180 nan 0.000 0.556 193 N N -0.029 118.490 118.700 -0.302 0.000 2.494 193 N HA -0.069 4.671 4.740 0.000 0.000 0.182 193 N C 1.275 176.498 175.510 -0.479 0.000 1.076 193 N CA 1.536 54.307 53.050 -0.465 0.000 0.908 193 N CB 0.043 37.946 38.487 -0.973 0.000 0.967 193 N HN 0.227 nan 8.380 nan 0.000 0.449 194 V N -2.758 116.864 119.914 -0.487 0.000 3.380 194 V HA 0.286 4.406 4.120 0.000 0.000 0.307 194 V C 0.634 176.459 176.094 -0.448 0.000 1.434 194 V CA -0.385 61.701 62.300 -0.357 0.000 1.075 194 V CB -0.087 31.614 31.823 -0.203 0.000 0.954 194 V HN -0.267 nan 8.190 nan 0.000 0.444 195 V N 2.952 122.454 119.914 -0.686 0.000 2.599 195 V HA 0.155 4.275 4.120 0.000 0.000 0.300 195 V C 0.670 176.360 176.094 -0.673 0.000 1.034 195 V CA 0.482 62.254 62.300 -0.880 0.000 1.115 195 V CB 0.688 31.713 31.823 -1.330 0.000 0.934 195 V HN 0.614 nan 8.190 nan 0.000 0.485 196 N N 4.002 122.394 118.700 -0.512 0.000 2.767 196 N HA 0.162 4.902 4.740 0.000 0.000 0.238 196 N C 0.508 175.862 175.510 -0.260 0.000 1.083 196 N CA -0.280 52.602 53.050 -0.280 0.000 0.964 196 N CB 0.139 38.554 38.487 -0.119 0.000 1.252 196 N HN 0.698 nan 8.380 nan 0.000 0.512 197 W N 1.241 122.493 121.300 -0.080 0.000 2.421 197 W HA -0.057 4.603 4.660 0.000 0.000 0.270 197 W C 1.648 178.129 176.519 -0.064 0.000 1.233 197 W CA -0.033 57.262 57.345 -0.084 0.000 1.226 197 W CB 0.341 29.721 29.460 -0.132 0.000 1.121 197 W HN 0.442 nan 8.180 nan 0.000 0.579 198 D N 0.197 120.680 120.400 0.139 0.000 2.117 198 D HA -0.202 4.438 4.640 0.000 0.000 0.198 198 D C 1.428 177.766 176.300 0.063 0.000 0.982 198 D CA 1.906 55.954 54.000 0.081 0.000 0.828 198 D CB -0.343 40.487 40.800 0.049 0.000 0.967 198 D HN 0.247 nan 8.370 nan 0.000 0.464 199 D N 0.609 121.034 120.400 0.043 0.000 2.117 199 D HA -0.119 4.521 4.640 0.000 0.000 0.197 199 D C 2.030 178.363 176.300 0.054 0.000 0.987 199 D CA 1.587 55.609 54.000 0.037 0.000 0.829 199 D CB 0.058 40.868 40.800 0.018 0.000 0.961 199 D HN 0.073 nan 8.370 nan 0.000 0.460 200 A N 0.198 123.056 122.820 0.063 0.000 1.883 200 A HA -0.207 4.113 4.320 0.000 0.000 0.217 200 A C 2.187 179.843 177.584 0.119 0.000 1.186 200 A CA 2.051 54.152 52.037 0.107 0.000 0.624 200 A CB -0.920 18.191 19.000 0.185 0.000 0.822 200 A HN 0.367 nan 8.150 nan 0.000 0.444 201 E N 0.023 120.294 120.200 0.117 0.000 2.150 201 E HA -0.145 4.205 4.350 0.000 0.000 0.193 201 E C 1.895 178.520 176.600 0.041 0.000 0.985 201 E CA 1.716 58.153 56.400 0.062 0.000 0.814 201 E CB -0.224 29.500 29.700 0.040 0.000 0.752 201 E HN 0.587 nan 8.360 nan 0.000 0.466 202 K N -0.199 120.230 120.400 0.049 0.000 2.057 202 K HA -0.036 4.284 4.320 0.000 0.000 0.206 202 K C 2.273 178.910 176.600 0.061 0.000 1.050 202 K CA 1.328 57.638 56.287 0.038 0.000 0.935 202 K CB 0.009 32.530 32.500 0.036 0.000 0.715 202 K HN 0.063 nan 8.250 nan 0.000 0.439 203 R N 0.271 120.830 120.500 0.097 0.000 2.081 203 R HA -0.132 4.208 4.340 0.000 0.000 0.235 203 R C 2.324 178.771 176.300 0.244 0.000 1.131 203 R CA 1.068 57.276 56.100 0.179 0.000 0.960 203 R CB -0.454 29.940 30.300 0.157 0.000 0.856 203 R HN 0.125 nan 8.270 nan 0.000 0.436 204 L N 1.364 122.660 121.223 0.121 0.000 2.017 204 L HA -0.171 4.169 4.340 0.000 0.000 0.208 204 L C 2.227 179.106 176.870 0.015 0.000 1.073 204 L CA 1.786 56.645 54.840 0.031 0.000 0.745 204 L CB -0.434 41.583 42.059 -0.071 0.000 0.894 204 L HN 0.069 nan 8.230 nan 0.000 0.432 205 Q N 0.053 119.853 119.800 -0.001 0.000 2.197 205 Q HA -0.297 4.043 4.340 0.000 0.000 0.207 205 Q C 2.319 178.290 176.000 -0.048 0.000 0.984 205 Q CA 1.712 57.497 55.803 -0.029 0.000 0.869 205 Q CB -0.354 28.369 28.738 -0.025 0.000 0.906 205 Q HN 0.564 nan 8.270 nan 0.000 0.426 206 K N -0.558 119.805 120.400 -0.062 0.000 2.209 206 K HA -0.153 4.167 4.320 0.000 0.000 0.204 206 K C 0.865 177.164 176.600 -0.502 0.000 1.048 206 K CA 1.091 57.194 56.287 -0.306 0.000 0.940 206 K CB 0.127 32.359 32.500 -0.447 0.000 0.729 206 K HN 0.227 nan 8.250 nan 0.000 0.451 207 Y N -0.596 119.708 120.300 0.006 0.000 2.500 207 Y HA 0.238 4.788 4.550 -0.000 0.000 0.246 207 Y C 0.104 176.039 175.900 0.059 0.000 1.146 207 Y CA -0.542 57.600 58.100 0.071 0.000 1.230 207 Y CB 0.434 39.008 38.460 0.191 0.000 1.214 207 Y HN -0.172 nan 8.280 nan 0.000 0.526 208 L N 2.267 123.523 121.223 0.055 0.000 2.410 208 L HA 0.039 4.379 4.340 0.000 0.000 0.273 208 L C 0.107 177.011 176.870 0.056 0.000 1.144 208 L CA 0.209 55.057 54.840 0.013 0.000 0.863 208 L CB 0.243 42.263 42.059 -0.066 0.000 1.140 208 L HN 0.462 nan 8.230 nan 0.000 0.463 209 N N 2.426 121.184 118.700 0.096 0.000 2.735 209 N HA -0.188 4.552 4.740 0.000 0.000 0.248 209 N C -0.666 174.883 175.510 0.066 0.000 1.083 209 N CA 1.070 54.165 53.050 0.074 0.000 0.703 209 N CB -0.784 37.727 38.487 0.040 0.000 1.005 209 N HN 0.652 nan 8.380 nan 0.000 0.550 210 K N 0.000 120.458 120.400 0.096 0.000 2.780 210 K HA 0.000 4.320 4.320 0.000 0.000 0.191 210 K CA 0.000 56.332 56.287 0.074 0.000 0.838 210 K CB 0.000 32.522 32.500 0.036 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543