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 2h9g_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYTTPPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.310 176.300 0.016 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.806 40.800 0.010 0.000 0.688 2 I N 2.449 123.025 120.570 0.011 0.000 2.410 2 I HA 0.344 4.511 4.170 -0.004 0.000 0.286 2 I C -0.537 175.582 176.117 0.004 0.000 1.009 2 I CA -0.580 60.726 61.300 0.011 0.000 1.111 2 I CB 1.783 39.790 38.000 0.012 0.000 1.262 2 I HN 0.089 nan 8.210 nan 0.000 0.443 3 Q N 6.136 125.944 119.800 0.014 0.000 2.288 3 Q HA 0.439 4.776 4.340 -0.004 0.000 0.254 3 Q C -0.716 175.295 176.000 0.018 0.000 0.932 3 Q CA -0.353 55.462 55.803 0.021 0.000 0.902 3 Q CB 1.599 30.355 28.738 0.030 0.000 1.203 3 Q HN 0.441 nan 8.270 nan 0.000 0.415 4 M N 2.231 121.842 119.600 0.018 0.000 2.149 4 M HA 0.295 4.772 4.480 -0.004 0.000 0.342 4 M C -0.639 175.695 176.300 0.056 0.000 1.068 4 M CA -0.311 54.999 55.300 0.017 0.000 0.991 4 M CB 1.313 33.895 32.600 -0.031 0.000 1.596 4 M HN 0.423 nan 8.290 nan 0.000 0.439 5 T N 3.814 118.410 114.554 0.070 0.000 2.788 5 T HA 0.434 4.781 4.350 -0.004 0.000 0.296 5 T C 0.193 174.961 174.700 0.112 0.000 1.009 5 T CA -0.589 61.562 62.100 0.086 0.000 0.949 5 T CB 1.170 70.082 68.868 0.073 0.000 0.946 5 T HN 0.493 nan 8.240 nan 0.000 0.453 6 Q N 1.804 121.680 119.800 0.127 0.000 2.260 6 Q HA 0.649 4.987 4.340 -0.004 0.000 0.238 6 Q C -0.046 176.036 176.000 0.136 0.000 0.948 6 Q CA -0.721 55.181 55.803 0.166 0.000 0.895 6 Q CB 1.373 30.225 28.738 0.190 0.000 1.218 6 Q HN 0.768 nan 8.270 nan 0.000 0.470 7 S N 0.651 116.438 115.700 0.145 0.000 2.543 7 S HA 0.604 5.072 4.470 -0.004 0.000 0.271 7 S C -2.914 171.742 174.600 0.094 0.000 1.148 7 S CA -1.363 56.900 58.200 0.104 0.000 0.914 7 S CB 1.923 65.174 63.200 0.085 0.000 1.096 7 S HN 0.286 nan 8.310 nan 0.000 0.471 8 P HA 0.407 nan 4.420 nan 0.000 0.276 8 P C 0.697 178.042 177.300 0.075 0.000 1.261 8 P CA -0.513 62.627 63.100 0.067 0.000 0.800 8 P CB 0.567 32.300 31.700 0.054 0.000 1.066 9 S N -0.518 115.221 115.700 0.066 0.000 2.359 9 S HA -0.055 4.412 4.470 -0.004 0.000 0.224 9 S C 0.976 175.615 174.600 0.064 0.000 1.035 9 S CA 1.484 59.721 58.200 0.062 0.000 1.018 9 S CB -0.548 62.684 63.200 0.053 0.000 0.876 9 S HN 0.800 nan 8.310 nan 0.000 0.448 10 S N 0.242 115.983 115.700 0.069 0.000 2.537 10 S HA 0.714 5.182 4.470 -0.004 0.000 0.270 10 S C -1.095 173.557 174.600 0.086 0.000 1.142 10 S CA -1.237 57.013 58.200 0.084 0.000 0.870 10 S CB 1.750 64.998 63.200 0.080 0.000 1.112 10 S HN 0.393 nan 8.310 nan 0.000 0.466 11 L N -0.934 120.354 121.223 0.108 0.000 2.393 11 L HA 0.957 5.294 4.340 -0.004 0.000 0.260 11 L C -0.714 176.248 176.870 0.154 0.000 1.002 11 L CA -0.794 54.111 54.840 0.108 0.000 0.818 11 L CB 2.024 44.131 42.059 0.080 0.000 1.369 11 L HN 0.567 nan 8.230 nan 0.000 0.412 12 S N 0.806 116.598 115.700 0.154 0.000 2.525 12 S HA 0.959 5.426 4.470 -0.004 0.000 0.290 12 S C -0.287 174.419 174.600 0.177 0.000 1.152 12 S CA -0.107 58.210 58.200 0.196 0.000 1.072 12 S CB 1.610 64.936 63.200 0.211 0.000 1.027 12 S HN 1.052 nan 8.310 nan 0.000 0.500 13 A N 1.883 124.842 122.820 0.233 0.000 2.610 13 A HA 0.798 5.115 4.320 -0.004 0.000 0.291 13 A C -0.711 177.024 177.584 0.251 0.000 1.086 13 A CA -0.788 51.371 52.037 0.203 0.000 0.677 13 A CB 1.086 20.181 19.000 0.157 0.000 1.278 13 A HN 0.628 nan 8.150 nan 0.000 0.414 14 S N -0.431 115.370 115.700 0.168 0.000 2.654 14 S HA 0.554 5.021 4.470 -0.004 0.000 0.283 14 S C 0.094 174.820 174.600 0.209 0.000 1.180 14 S CA -0.630 57.660 58.200 0.150 0.000 1.021 14 S CB 1.502 64.739 63.200 0.062 0.000 1.018 14 S HN 0.805 nan 8.310 nan 0.000 0.532 15 V N 2.104 122.145 119.914 0.211 0.000 2.617 15 V HA 0.383 4.501 4.120 -0.004 0.000 0.304 15 V C 1.481 177.611 176.094 0.059 0.000 1.040 15 V CA 1.735 64.131 62.300 0.160 0.000 1.149 15 V CB -0.127 31.778 31.823 0.136 0.000 0.914 15 V HN 1.299 nan 8.190 nan 0.000 0.487 16 G N 4.036 112.843 108.800 0.011 0.000 2.279 16 G HA2 -0.188 3.769 3.960 -0.004 0.000 0.223 16 G HA3 -0.188 3.769 3.960 -0.004 0.000 0.223 16 G C 0.008 174.885 174.900 -0.038 0.000 1.015 16 G CA -0.000 45.090 45.100 -0.018 0.000 0.621 16 G HN 0.664 nan 8.290 nan 0.000 0.506 17 D N 0.794 121.179 120.400 -0.026 0.000 2.423 17 D HA 0.419 5.056 4.640 -0.004 0.000 0.238 17 D C 0.898 177.146 176.300 -0.088 0.000 1.142 17 D CA 0.038 54.014 54.000 -0.040 0.000 0.884 17 D CB 0.528 41.322 40.800 -0.011 0.000 1.199 17 D HN 0.467 nan 8.370 nan 0.000 0.438 18 R N 1.035 121.483 120.500 -0.086 0.000 2.298 18 R HA 0.406 4.743 4.340 -0.004 0.000 0.310 18 R C -1.166 175.058 176.300 -0.125 0.000 1.068 18 R CA -0.372 55.658 56.100 -0.118 0.000 0.957 18 R CB 0.461 30.703 30.300 -0.097 0.000 1.003 18 R HN 0.148 nan 8.270 nan 0.000 0.454 19 V N 3.550 123.356 119.914 -0.180 0.000 2.604 19 V HA 0.390 4.507 4.120 -0.004 0.000 0.305 19 V C -0.532 175.436 176.094 -0.211 0.000 1.043 19 V CA -0.528 61.662 62.300 -0.183 0.000 0.888 19 V CB 2.388 34.078 31.823 -0.221 0.000 0.995 19 V HN 0.824 nan 8.190 nan 0.000 0.429 20 T N 6.150 120.606 114.554 -0.163 0.000 2.864 20 T HA 0.603 4.950 4.350 -0.004 0.000 0.299 20 T C -0.521 174.098 174.700 -0.136 0.000 1.011 20 T CA -0.098 61.904 62.100 -0.163 0.000 0.975 20 T CB 0.629 69.431 68.868 -0.110 0.000 0.962 20 T HN 0.365 nan 8.240 nan 0.000 0.448 21 I N 3.646 124.096 120.570 -0.198 0.000 2.377 21 I HA 0.461 4.628 4.170 -0.004 0.000 0.293 21 I C 0.721 176.823 176.117 -0.024 0.000 0.987 21 I CA -0.709 60.526 61.300 -0.109 0.000 1.185 21 I CB 1.843 39.742 38.000 -0.168 0.000 1.341 21 I HN 0.570 nan 8.210 nan 0.000 0.455 22 T N 2.762 117.401 114.554 0.141 0.000 2.855 22 T HA 0.549 4.896 4.350 -0.004 0.000 0.281 22 T C -0.809 174.121 174.700 0.383 0.000 1.007 22 T CA -0.668 61.580 62.100 0.246 0.000 1.009 22 T CB 1.646 70.597 68.868 0.137 0.000 0.983 22 T HN 0.656 nan 8.240 nan 0.000 0.455 23 c N 3.564 122.445 118.600 0.467 0.000 2.498 23 c HA 0.749 5.316 4.570 -0.004 0.000 0.316 23 c C -0.505 173.755 174.090 0.283 0.000 1.209 23 c CA -0.674 55.847 56.329 0.320 0.000 1.518 23 c CB 0.699 43.296 42.510 0.146 0.000 2.147 23 c HN 1.041 nan 8.230 nan 0.000 0.483 24 R N 3.847 124.458 120.500 0.186 0.000 2.409 24 R HA 0.609 4.946 4.340 -0.004 0.000 0.313 24 R C -0.301 176.074 176.300 0.125 0.000 0.953 24 R CA -0.210 55.985 56.100 0.159 0.000 0.849 24 R CB 1.736 32.098 30.300 0.103 0.000 1.171 24 R HN 0.847 nan 8.270 nan 0.000 0.458 25 A N 1.406 124.317 122.820 0.153 0.000 2.340 25 A HA 0.176 4.494 4.320 -0.004 0.000 0.268 25 A C 1.129 178.749 177.584 0.060 0.000 1.100 25 A CA -0.421 51.668 52.037 0.086 0.000 0.803 25 A CB 0.596 19.655 19.000 0.099 0.000 1.043 25 A HN 0.843 nan 8.150 nan 0.000 0.488 26 S N 0.822 116.545 115.700 0.037 0.000 2.603 26 S HA 0.090 4.557 4.470 -0.004 0.000 0.229 26 S C 0.533 175.146 174.600 0.021 0.000 0.972 26 S CA 0.623 58.840 58.200 0.029 0.000 0.935 26 S CB -0.236 62.980 63.200 0.026 0.000 0.769 26 S HN 0.739 nan 8.310 nan 0.000 0.536 27 Q N -0.057 119.753 119.800 0.017 0.000 2.534 27 Q HA 0.279 4.616 4.340 -0.004 0.000 0.290 27 Q C -1.817 174.165 176.000 -0.030 0.000 0.991 27 Q CA -0.876 54.926 55.803 -0.000 0.000 0.783 27 Q CB 1.353 30.096 28.738 0.008 0.000 1.470 27 Q HN 0.140 nan 8.270 nan 0.000 0.406 28 D N 1.476 121.833 120.400 -0.072 0.000 2.412 28 D HA 0.060 4.697 4.640 -0.004 0.000 0.257 28 D C 0.291 176.350 176.300 -0.402 0.000 1.217 28 D CA 0.412 54.320 54.000 -0.154 0.000 0.897 28 D CB 1.035 41.751 40.800 -0.141 0.000 1.132 28 D HN 0.403 nan 8.370 nan 0.000 0.493 29 V N 1.481 121.189 119.914 -0.343 0.000 3.176 29 V HA 0.130 4.247 4.120 -0.004 0.000 0.332 29 V C 1.232 177.101 176.094 -0.375 0.000 1.414 29 V CA 0.518 62.459 62.300 -0.599 0.000 1.133 29 V CB -0.579 31.135 31.823 -0.182 0.000 1.088 29 V HN 0.719 nan 8.190 nan 0.000 0.473 30 S N 2.181 117.733 115.700 -0.246 0.000 4.136 30 S HA -0.420 4.047 4.470 -0.004 0.000 0.539 30 S C 1.269 176.013 174.600 0.241 0.000 1.754 30 S CA 2.868 61.081 58.200 0.021 0.000 4.093 30 S CB -2.243 60.991 63.200 0.055 0.000 1.066 30 S HN 2.068 nan 8.310 nan 0.000 0.491 31 T N -1.421 113.270 114.554 0.228 0.000 3.215 31 T HA 0.731 5.078 4.350 -0.004 0.000 0.271 31 T C 0.302 175.104 174.700 0.170 0.000 1.012 31 T CA 0.383 62.655 62.100 0.286 0.000 0.899 31 T CB 0.232 69.243 68.868 0.239 0.000 1.089 31 T HN 1.490 nan 8.240 nan 0.000 0.552 32 A N 1.410 124.295 122.820 0.107 0.000 3.118 32 A HA 0.642 4.959 4.320 -0.004 0.000 0.256 32 A C -0.064 177.450 177.584 -0.118 0.000 1.667 32 A CA -0.418 51.662 52.037 0.071 0.000 1.338 32 A CB -0.548 18.572 19.000 0.200 0.000 1.127 32 A HN 0.452 nan 8.150 nan 0.000 0.634 33 V N 0.186 119.981 119.914 -0.198 0.000 2.789 33 V HA 0.794 4.911 4.120 -0.004 0.000 0.311 33 V C 0.196 176.156 176.094 -0.224 0.000 1.073 33 V CA -0.215 61.835 62.300 -0.417 0.000 0.921 33 V CB 1.808 33.051 31.823 -0.966 0.000 1.009 33 V HN 0.824 nan 8.190 nan 0.000 0.426 34 A N 2.954 125.614 122.820 -0.266 0.000 2.435 34 A HA 0.976 5.294 4.320 -0.004 0.000 0.296 34 A C -2.049 175.341 177.584 -0.323 0.000 1.147 34 A CA -0.606 51.337 52.037 -0.155 0.000 0.775 34 A CB 1.462 20.418 19.000 -0.074 0.000 1.340 34 A HN 0.781 nan 8.150 nan 0.000 0.427 35 W N -0.690 120.568 121.300 -0.070 0.000 2.819 35 W HA 0.678 5.334 4.660 -0.007 0.000 0.337 35 W C -1.358 175.100 176.519 -0.102 0.000 1.077 35 W CA 0.014 57.403 57.345 0.073 0.000 1.226 35 W CB 1.572 31.099 29.460 0.112 0.000 1.419 35 W HN 0.600 nan 8.180 nan 0.000 0.502 36 Y N 1.003 121.583 120.300 0.467 0.000 2.536 36 Y HA 0.426 4.973 4.550 -0.006 0.000 0.347 36 Y C -0.130 175.946 175.900 0.293 0.000 1.000 36 Y CA -1.375 56.913 58.100 0.313 0.000 1.051 36 Y CB 2.286 40.899 38.460 0.255 0.000 1.259 36 Y HN 0.301 nan 8.280 nan 0.000 0.468 37 Q N 2.457 122.407 119.800 0.251 0.000 2.337 37 Q HA 0.442 4.779 4.340 -0.004 0.000 0.266 37 Q C -1.631 174.372 176.000 0.005 0.000 1.023 37 Q CA -0.836 54.935 55.803 -0.053 0.000 0.829 37 Q CB 2.089 30.745 28.738 -0.136 0.000 1.306 37 Q HN 0.812 nan 8.270 nan 0.000 0.449 38 Q N 3.255 123.024 119.800 -0.051 0.000 2.285 38 Q HA 0.398 4.735 4.340 -0.004 0.000 0.269 38 Q C -1.590 174.398 176.000 -0.020 0.000 1.030 38 Q CA -0.579 55.236 55.803 0.021 0.000 0.788 38 Q CB 1.767 30.584 28.738 0.132 0.000 1.266 38 Q HN 0.534 nan 8.270 nan 0.000 0.438 39 K N 3.356 123.756 120.400 -0.001 0.000 2.166 39 K HA 0.540 4.857 4.320 -0.004 0.000 0.245 39 K C -2.533 174.081 176.600 0.024 0.000 0.967 39 K CA -2.033 54.262 56.287 0.012 0.000 0.863 39 K CB 1.237 33.749 32.500 0.020 0.000 1.107 39 K HN 0.416 nan 8.250 nan 0.000 0.436 40 P HA -0.034 nan 4.420 nan 0.000 0.265 40 P C 0.520 177.831 177.300 0.019 0.000 1.193 40 P CA 0.721 63.839 63.100 0.029 0.000 0.765 40 P CB 0.396 32.116 31.700 0.033 0.000 0.823 41 G N 1.147 109.956 108.800 0.014 0.000 2.189 41 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.267 41 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.267 41 G C 0.116 175.017 174.900 0.002 0.000 0.975 41 G CA 0.133 45.236 45.100 0.006 0.000 0.644 41 G HN 0.551 nan 8.290 nan 0.000 0.537 42 K N -0.205 120.197 120.400 0.003 0.000 2.400 42 K HA 0.800 5.117 4.320 -0.004 0.000 0.246 42 K C 0.194 176.789 176.600 -0.008 0.000 0.995 42 K CA -0.164 56.124 56.287 0.001 0.000 0.840 42 K CB 2.059 34.565 32.500 0.010 0.000 1.293 42 K HN 0.578 nan 8.250 nan 0.000 0.445 43 A N 1.954 124.767 122.820 -0.011 0.000 2.322 43 A HA 0.499 4.817 4.320 -0.004 0.000 0.269 43 A C -2.236 175.341 177.584 -0.011 0.000 1.094 43 A CA -1.201 50.819 52.037 -0.028 0.000 0.807 43 A CB -0.434 18.550 19.000 -0.027 0.000 1.047 43 A HN 0.336 nan 8.150 nan 0.000 0.487 44 P HA 0.153 nan 4.420 nan 0.000 0.267 44 P C -0.681 176.675 177.300 0.094 0.000 1.201 44 P CA 0.351 63.469 63.100 0.030 0.000 0.775 44 P CB 0.344 32.003 31.700 -0.068 0.000 0.854 45 K N 1.396 121.887 120.400 0.152 0.000 2.378 45 K HA 0.399 4.716 4.320 -0.004 0.000 0.252 45 K C -0.834 175.846 176.600 0.134 0.000 0.931 45 K CA -1.116 55.244 56.287 0.123 0.000 0.794 45 K CB 1.494 34.037 32.500 0.071 0.000 1.181 45 K HN 0.243 nan 8.250 nan 0.000 0.425 46 L N 4.415 125.619 121.223 -0.032 0.000 2.462 46 L HA 0.058 4.395 4.340 -0.004 0.000 0.272 46 L C 0.253 177.025 176.870 -0.162 0.000 1.166 46 L CA 0.701 55.329 54.840 -0.354 0.000 0.880 46 L CB 0.143 41.811 42.059 -0.652 0.000 1.142 46 L HN 0.766 nan 8.230 nan 0.000 0.473 47 L N 5.239 126.380 121.223 -0.137 0.000 2.349 47 L HA 0.322 4.659 4.340 -0.004 0.000 0.200 47 L C 0.235 177.159 176.870 0.090 0.000 1.064 47 L CA 0.310 55.133 54.840 -0.028 0.000 0.821 47 L CB 0.167 42.184 42.059 -0.071 0.000 1.027 47 L HN 0.479 nan 8.230 nan 0.000 0.476 48 I N -0.743 119.879 120.570 0.087 0.000 2.692 48 I HA 0.230 4.397 4.170 -0.004 0.000 0.293 48 I C -1.490 174.726 176.117 0.166 0.000 1.200 48 I CA -0.809 60.581 61.300 0.150 0.000 1.036 48 I CB 2.480 40.604 38.000 0.206 0.000 1.258 48 I HN -0.047 nan 8.210 nan 0.000 0.421 49 Y N 1.826 122.207 120.300 0.135 0.000 2.576 49 Y HA 0.613 5.164 4.550 0.002 0.000 0.346 49 Y C 0.500 176.545 175.900 0.242 0.000 1.018 49 Y CA -1.633 56.535 58.100 0.113 0.000 1.050 49 Y CB 1.473 39.982 38.460 0.081 0.000 1.280 49 Y HN 0.524 nan 8.280 nan 0.000 0.474 50 S N 0.813 116.688 115.700 0.293 0.000 3.614 50 S HA -0.085 4.382 4.470 -0.004 0.000 0.360 50 S C 0.985 175.705 174.600 0.200 0.000 1.023 50 S CA 1.585 59.961 58.200 0.293 0.000 1.114 50 S CB -1.792 61.678 63.200 0.451 0.000 0.907 50 S HN 2.236 nan 8.310 nan 0.000 0.470 51 A N -1.139 121.755 122.820 0.122 0.000 3.261 51 A HA -0.324 3.994 4.320 -0.004 0.000 0.240 51 A C 1.562 179.183 177.584 0.062 0.000 0.644 51 A CA 2.263 54.397 52.037 0.162 0.000 1.228 51 A CB -2.220 16.939 19.000 0.265 0.000 1.281 51 A HN 2.094 nan 8.150 nan 0.000 0.685 52 S N -2.252 113.306 115.700 -0.236 0.000 2.817 52 S HA 0.617 5.084 4.470 -0.004 0.000 0.262 52 S C -0.137 174.103 174.600 -0.601 0.000 1.051 52 S CA 0.169 58.115 58.200 -0.424 0.000 1.185 52 S CB -0.049 62.834 63.200 -0.528 0.000 1.152 52 S HN 0.778 nan 8.310 nan 0.000 0.653 53 F N 2.772 122.574 119.950 -0.247 0.000 2.415 53 F HA 0.571 5.098 4.527 0.001 0.000 0.348 53 F C 0.280 175.866 175.800 -0.356 0.000 1.119 53 F CA -1.247 56.515 58.000 -0.397 0.000 1.069 53 F CB 0.973 39.540 39.000 -0.722 0.000 1.124 53 F HN 0.013 nan 8.300 nan 0.000 0.472 54 L N 3.866 125.115 121.223 0.044 0.000 2.349 54 L HA 0.193 4.530 4.340 -0.004 0.000 0.275 54 L C -0.083 176.953 176.870 0.276 0.000 1.115 54 L CA -0.687 54.227 54.840 0.123 0.000 0.820 54 L CB 0.373 42.492 42.059 0.101 0.000 1.135 54 L HN 0.545 nan 8.230 nan 0.000 0.445 55 Y N 2.156 122.574 120.300 0.197 0.000 2.330 55 Y HA 0.060 4.606 4.550 -0.008 0.000 0.341 55 Y C 0.819 176.791 175.900 0.120 0.000 1.278 55 Y CA -0.808 57.426 58.100 0.223 0.000 1.453 55 Y CB 0.903 39.450 38.460 0.145 0.000 1.342 55 Y HN 0.703 nan 8.280 nan 0.000 0.590 56 S N 1.499 116.754 115.700 -0.740 0.000 2.558 56 S HA 0.299 4.767 4.470 -0.004 0.000 0.291 56 S C 1.075 175.519 174.600 -0.260 0.000 1.306 56 S CA 0.067 57.983 58.200 -0.474 0.000 1.056 56 S CB 0.122 62.983 63.200 -0.566 0.000 0.836 56 S HN 1.739 nan 8.310 nan 0.000 0.504 57 G N 0.850 109.584 108.800 -0.110 0.000 2.155 57 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.257 57 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.257 57 G C 0.006 174.910 174.900 0.006 0.000 0.983 57 G CA 0.058 45.136 45.100 -0.036 0.000 0.676 57 G HN 1.138 nan 8.290 nan 0.000 0.528 58 V N 2.090 122.012 119.914 0.014 0.000 2.432 58 V HA 0.477 4.595 4.120 -0.004 0.000 0.275 58 V C -1.047 175.094 176.094 0.079 0.000 1.043 58 V CA -1.392 60.920 62.300 0.021 0.000 0.925 58 V CB 1.344 33.169 31.823 0.003 0.000 0.985 58 V HN 0.203 nan 8.190 nan 0.000 0.466 59 P HA 0.196 nan 4.420 nan 0.000 0.274 59 P C 0.746 178.155 177.300 0.183 0.000 1.246 59 P CA -0.416 62.780 63.100 0.160 0.000 0.795 59 P CB 0.546 32.359 31.700 0.188 0.000 1.006 60 S N 0.444 116.204 115.700 0.101 0.000 2.561 60 S HA -0.113 4.355 4.470 -0.004 0.000 0.225 60 S C 1.437 176.052 174.600 0.026 0.000 0.977 60 S CA 0.112 58.350 58.200 0.063 0.000 0.926 60 S CB -0.716 62.502 63.200 0.030 0.000 0.769 60 S HN 0.559 nan 8.310 nan 0.000 0.533 61 R N -0.086 120.419 120.500 0.007 0.000 2.280 61 R HA 0.148 4.486 4.340 -0.004 0.000 0.207 61 R C -0.438 175.705 176.300 -0.261 0.000 1.043 61 R CA 0.296 56.317 56.100 -0.132 0.000 1.006 61 R CB -0.530 29.658 30.300 -0.186 0.000 0.885 61 R HN 0.379 nan 8.270 nan 0.000 0.467 62 F N 1.425 121.328 119.950 -0.078 0.000 2.410 62 F HA 0.292 4.818 4.527 -0.002 0.000 0.348 62 F C 0.337 176.070 175.800 -0.111 0.000 1.106 62 F CA -0.182 57.754 58.000 -0.106 0.000 1.163 62 F CB 1.785 40.748 39.000 -0.061 0.000 1.129 62 F HN -0.057 nan 8.300 nan 0.000 0.516 63 S N 2.584 118.278 115.700 -0.011 0.000 2.575 63 S HA 0.783 5.250 4.470 -0.004 0.000 0.278 63 S C -0.614 173.911 174.600 -0.126 0.000 1.139 63 S CA -0.532 57.625 58.200 -0.072 0.000 0.954 63 S CB 1.176 64.309 63.200 -0.111 0.000 1.054 63 S HN 0.907 nan 8.310 nan 0.000 0.483 64 G N 2.055 110.797 108.800 -0.096 0.000 2.452 64 G HA2 0.677 4.635 3.960 -0.004 0.000 0.324 64 G HA3 0.677 4.635 3.960 -0.004 0.000 0.324 64 G C -0.620 174.261 174.900 -0.031 0.000 1.214 64 G CA -0.478 44.581 45.100 -0.068 0.000 0.947 64 G HN 1.258 nan 8.290 nan 0.000 0.478 65 S N -0.086 115.637 115.700 0.038 0.000 2.618 65 S HA 0.971 5.438 4.470 -0.004 0.000 0.277 65 S C -0.142 174.527 174.600 0.116 0.000 1.138 65 S CA -0.168 58.049 58.200 0.028 0.000 0.844 65 S CB 1.995 65.172 63.200 -0.038 0.000 1.127 65 S HN 2.482 nan 8.310 nan 0.000 0.474 66 G N 0.041 108.848 108.800 0.012 0.000 2.334 66 G HA2 0.473 4.430 3.960 -0.004 0.000 0.566 66 G HA3 0.473 4.430 3.960 -0.004 0.000 0.566 66 G C -0.807 173.964 174.900 -0.214 0.000 1.413 66 G CA -0.138 44.843 45.100 -0.198 0.000 0.993 66 G HN 2.258 nan 8.290 nan 0.000 0.642 67 S N -0.692 114.718 115.700 -0.483 0.000 2.542 67 S HA 0.949 5.417 4.470 -0.004 0.000 0.276 67 S C 0.802 175.192 174.600 -0.350 0.000 1.148 67 S CA 0.770 58.824 58.200 -0.243 0.000 0.886 67 S CB 1.466 64.627 63.200 -0.066 0.000 1.109 67 S HN 3.078 nan 8.310 nan 0.000 0.458 68 G N 2.066 110.801 108.800 -0.108 0.000 3.675 68 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.275 68 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.275 68 G C 0.840 175.721 174.900 -0.032 0.000 1.648 68 G CA 0.815 45.863 45.100 -0.086 0.000 1.093 68 G HN 1.394 nan 8.290 nan 0.000 0.617 69 T N 1.189 115.654 114.554 -0.148 0.000 3.056 69 T HA 0.270 4.617 4.350 -0.004 0.000 0.241 69 T C 0.196 174.849 174.700 -0.079 0.000 1.006 69 T CA 0.986 63.072 62.100 -0.023 0.000 1.115 69 T CB 0.067 68.914 68.868 -0.035 0.000 0.939 69 T HN 0.475 nan 8.240 nan 0.000 0.462 70 D N 0.937 121.106 120.400 -0.385 0.000 2.233 70 D HA 0.466 5.103 4.640 -0.004 0.000 0.240 70 D C -1.254 174.682 176.300 -0.607 0.000 1.074 70 D CA -0.070 53.762 54.000 -0.280 0.000 0.838 70 D CB 1.289 41.990 40.800 -0.165 0.000 1.124 70 D HN 0.170 nan 8.370 nan 0.000 0.475 71 F N 0.078 120.102 119.950 0.123 0.000 2.603 71 F HA 0.430 4.955 4.527 -0.004 0.000 0.317 71 F C 0.506 176.497 175.800 0.318 0.000 1.066 71 F CA -0.628 57.505 58.000 0.222 0.000 0.941 71 F CB 2.443 41.599 39.000 0.259 0.000 1.291 71 F HN -0.064 nan 8.300 nan 0.000 0.472 72 T N 2.466 117.295 114.554 0.460 0.000 3.032 72 T HA 0.503 4.851 4.350 -0.004 0.000 0.312 72 T C -1.845 172.715 174.700 -0.234 0.000 1.078 72 T CA -0.422 61.743 62.100 0.108 0.000 1.028 72 T CB 1.603 70.474 68.868 0.004 0.000 1.091 72 T HN 0.468 nan 8.240 nan 0.000 0.457 73 L N 3.545 124.313 121.223 -0.759 0.000 2.296 73 L HA 0.739 5.077 4.340 -0.004 0.000 0.286 73 L C -0.374 176.173 176.870 -0.538 0.000 1.023 73 L CA 0.189 54.460 54.840 -0.948 0.000 0.812 73 L CB 1.581 42.654 42.059 -1.643 0.000 1.223 73 L HN 0.600 nan 8.230 nan 0.000 0.421 74 T N 6.114 120.432 114.554 -0.394 0.000 2.829 74 T HA 0.603 4.950 4.350 -0.004 0.000 0.280 74 T C -0.356 174.096 174.700 -0.413 0.000 0.999 74 T CA -0.125 61.774 62.100 -0.334 0.000 0.983 74 T CB 1.041 69.769 68.868 -0.234 0.000 0.968 74 T HN 0.389 nan 8.240 nan 0.000 0.446 75 I N 2.869 123.157 120.570 -0.470 0.000 2.359 75 I HA 0.182 4.349 4.170 -0.004 0.000 0.284 75 I C 1.570 177.462 176.117 -0.375 0.000 1.018 75 I CA -0.439 60.507 61.300 -0.590 0.000 1.173 75 I CB 1.633 39.191 38.000 -0.737 0.000 1.326 75 I HN 0.769 nan 8.210 nan 0.000 0.462 76 S N 2.772 118.288 115.700 -0.306 0.000 2.368 76 S HA -0.088 4.379 4.470 -0.004 0.000 0.225 76 S C 0.973 175.468 174.600 -0.175 0.000 1.030 76 S CA 0.597 58.676 58.200 -0.201 0.000 0.999 76 S CB 0.003 63.111 63.200 -0.154 0.000 0.844 76 S HN 0.561 nan 8.310 nan 0.000 0.459 77 S N 0.711 116.294 115.700 -0.194 0.000 2.775 77 S HA 0.505 4.972 4.470 -0.004 0.000 0.277 77 S C -0.901 173.592 174.600 -0.179 0.000 1.156 77 S CA -0.826 57.285 58.200 -0.149 0.000 1.081 77 S CB 0.462 63.603 63.200 -0.098 0.000 1.054 77 S HN 0.309 nan 8.310 nan 0.000 0.482 78 L N 4.712 125.821 121.223 -0.190 0.000 2.540 78 L HA 0.286 4.623 4.340 -0.004 0.000 0.276 78 L C 0.490 177.275 176.870 -0.142 0.000 1.212 78 L CA 1.302 55.996 54.840 -0.244 0.000 0.893 78 L CB 0.406 42.310 42.059 -0.258 0.000 1.138 78 L HN 0.685 nan 8.230 nan 0.000 0.491 79 Q N 5.647 125.359 119.800 -0.146 0.000 2.297 79 Q HA 0.370 4.708 4.340 -0.004 0.000 0.269 79 Q C -1.743 174.302 176.000 0.075 0.000 1.051 79 Q CA -1.740 54.057 55.803 -0.010 0.000 0.869 79 Q CB 1.189 29.934 28.738 0.011 0.000 1.346 79 Q HN 0.348 nan 8.270 nan 0.000 0.457 80 P HA -0.149 nan 4.420 nan 0.000 0.218 80 P C 0.212 177.695 177.300 0.305 0.000 1.148 80 P CA 1.348 64.642 63.100 0.323 0.000 0.822 80 P CB 0.373 32.177 31.700 0.173 0.000 0.784 81 E N -0.912 119.394 120.200 0.176 0.000 2.478 81 E HA -0.088 4.259 4.350 -0.004 0.000 0.198 81 E C 0.897 177.594 176.600 0.162 0.000 1.046 81 E CA 0.678 57.172 56.400 0.157 0.000 0.870 81 E CB -0.578 29.199 29.700 0.127 0.000 0.818 81 E HN 0.304 nan 8.360 nan 0.000 0.527 82 D N -0.573 119.877 120.400 0.083 0.000 2.349 82 D HA 0.020 4.657 4.640 -0.004 0.000 0.214 82 D C -0.488 175.801 176.300 -0.019 0.000 1.063 82 D CA 0.063 54.104 54.000 0.068 0.000 0.847 82 D CB 0.088 40.824 40.800 -0.106 0.000 0.933 82 D HN 0.114 nan 8.370 nan 0.000 0.513 83 F N 1.517 121.569 119.950 0.169 0.000 2.466 83 F HA 0.476 5.000 4.527 -0.004 0.000 0.363 83 F C 0.874 176.730 175.800 0.093 0.000 1.109 83 F CA -0.311 57.773 58.000 0.139 0.000 1.161 83 F CB 0.534 39.582 39.000 0.080 0.000 1.117 83 F HN -0.175 nan 8.300 nan 0.000 0.539 84 A N 1.698 124.630 122.820 0.186 0.000 2.511 84 A HA 0.708 5.025 4.320 -0.004 0.000 0.293 84 A C -0.906 176.620 177.584 -0.098 0.000 1.098 84 A CA -0.903 51.117 52.037 -0.029 0.000 0.643 84 A CB 0.653 19.512 19.000 -0.236 0.000 1.302 84 A HN 0.317 nan 8.150 nan 0.000 0.446 85 T N 1.139 115.581 114.554 -0.187 0.000 2.799 85 T HA 0.599 4.946 4.350 -0.004 0.000 0.286 85 T C -1.285 173.184 174.700 -0.385 0.000 0.973 85 T CA 0.499 62.484 62.100 -0.191 0.000 1.035 85 T CB 0.060 68.837 68.868 -0.153 0.000 0.932 85 T HN 0.329 nan 8.240 nan 0.000 0.469 86 Y N 1.656 121.921 120.300 -0.058 0.000 2.377 86 Y HA 0.533 5.080 4.550 -0.006 0.000 0.339 86 Y C -0.540 175.372 175.900 0.020 0.000 1.011 86 Y CA -0.998 57.165 58.100 0.105 0.000 1.093 86 Y CB 1.195 39.776 38.460 0.202 0.000 1.201 86 Y HN 0.566 nan 8.280 nan 0.000 0.455 87 Y N 1.669 122.266 120.300 0.494 0.000 2.376 87 Y HA 0.472 5.020 4.550 -0.005 0.000 0.340 87 Y C 0.002 176.125 175.900 0.372 0.000 0.965 87 Y CA -1.498 56.832 58.100 0.384 0.000 1.078 87 Y CB 1.292 39.904 38.460 0.253 0.000 1.193 87 Y HN 0.765 nan 8.280 nan 0.000 0.452 88 c N 2.142 120.842 118.600 0.167 0.000 2.459 88 c HA 0.739 5.307 4.570 -0.004 0.000 0.374 88 c C -0.316 173.693 174.090 -0.136 0.000 1.241 88 c CA -0.644 55.394 56.329 -0.486 0.000 2.352 88 c CB 0.870 42.779 42.510 -1.002 0.000 2.490 88 c HN 0.897 nan 8.230 nan 0.000 0.583 89 Q N 1.545 121.157 119.800 -0.313 0.000 2.347 89 Q HA 0.513 4.851 4.340 -0.004 0.000 0.271 89 Q C -1.253 174.495 176.000 -0.421 0.000 1.064 89 Q CA -0.171 55.368 55.803 -0.441 0.000 0.800 89 Q CB 2.023 30.522 28.738 -0.398 0.000 1.304 89 Q HN 0.935 nan 8.270 nan 0.000 0.438 90 Q N 0.810 120.376 119.800 -0.389 0.000 2.245 90 Q HA 0.500 4.837 4.340 -0.004 0.000 0.256 90 Q C -0.798 175.080 176.000 -0.204 0.000 0.942 90 Q CA -0.448 55.187 55.803 -0.281 0.000 0.896 90 Q CB 2.101 30.713 28.738 -0.209 0.000 1.272 90 Q HN 0.378 nan 8.270 nan 0.000 0.442 91 S N 2.050 117.687 115.700 -0.106 0.000 2.835 91 S HA 0.180 4.648 4.470 -0.004 0.000 0.248 91 S C -0.579 174.033 174.600 0.021 0.000 1.070 91 S CA -0.481 57.684 58.200 -0.058 0.000 1.090 91 S CB -0.290 62.878 63.200 -0.053 0.000 0.978 91 S HN 0.725 nan 8.310 nan 0.000 0.510 92 Y N 2.565 122.819 120.300 -0.077 0.000 2.243 92 Y HA 0.146 4.693 4.550 -0.005 0.000 0.293 92 Y C 1.122 177.003 175.900 -0.032 0.000 1.124 92 Y CA 1.629 59.706 58.100 -0.039 0.000 1.159 92 Y CB 0.080 38.524 38.460 -0.027 0.000 1.008 92 Y HN 0.433 nan 8.280 nan 0.000 0.527 93 T N -2.567 111.984 114.554 -0.004 0.000 2.907 93 T HA 0.442 4.789 4.350 -0.004 0.000 0.290 93 T C -0.420 174.249 174.700 -0.051 0.000 1.066 93 T CA -0.892 61.168 62.100 -0.066 0.000 1.012 93 T CB 1.678 70.541 68.868 -0.009 0.000 1.184 93 T HN -0.105 nan 8.240 nan 0.000 0.522 94 T N 3.394 117.915 114.554 -0.054 0.000 2.806 94 T HA 0.568 4.915 4.350 -0.004 0.000 0.290 94 T C -2.219 172.462 174.700 -0.032 0.000 0.966 94 T CA -0.681 61.392 62.100 -0.045 0.000 1.060 94 T CB 0.508 69.350 68.868 -0.044 0.000 0.927 94 T HN 0.527 nan 8.240 nan 0.000 0.485 95 P HA 0.360 nan 4.420 nan 0.000 0.278 95 P C -2.633 174.629 177.300 -0.064 0.000 1.238 95 P CA -1.831 61.245 63.100 -0.040 0.000 0.794 95 P CB -0.170 31.513 31.700 -0.027 0.000 0.955 96 P HA 0.112 nan 4.420 nan 0.000 0.275 96 P C -0.620 176.543 177.300 -0.228 0.000 1.228 96 P CA 0.074 63.068 63.100 -0.177 0.000 0.786 96 P CB 0.523 32.093 31.700 -0.217 0.000 0.927 97 T N -0.569 113.811 114.554 -0.290 0.000 2.907 97 T HA 0.695 5.042 4.350 -0.004 0.000 0.292 97 T C -0.654 173.820 174.700 -0.377 0.000 1.043 97 T CA -0.585 61.383 62.100 -0.221 0.000 1.003 97 T CB 0.857 69.674 68.868 -0.085 0.000 1.084 97 T HN 0.090 nan 8.240 nan 0.000 0.483 98 F N 0.335 120.247 119.950 -0.064 0.000 2.507 98 F HA 0.688 5.211 4.527 -0.006 0.000 0.327 98 F C 1.257 177.065 175.800 0.014 0.000 1.068 98 F CA -0.510 57.461 58.000 -0.048 0.000 0.965 98 F CB 1.681 40.624 39.000 -0.095 0.000 1.192 98 F HN 1.011 nan 8.300 nan 0.000 0.476 99 G N 0.478 109.433 108.800 0.259 0.000 2.651 99 G HA2 0.313 4.270 3.960 -0.004 0.000 0.260 99 G HA3 0.313 4.270 3.960 -0.004 0.000 0.260 99 G C 0.098 175.190 174.900 0.321 0.000 1.216 99 G CA -0.486 44.748 45.100 0.223 0.000 0.913 99 G HN 0.690 nan 8.290 nan 0.000 0.535 100 Q N -0.941 118.998 119.800 0.231 0.000 2.425 100 Q HA 0.426 4.763 4.340 -0.004 0.000 0.204 100 Q C 0.939 177.058 176.000 0.198 0.000 0.933 100 Q CA 0.251 56.192 55.803 0.231 0.000 0.939 100 Q CB 0.082 28.904 28.738 0.141 0.000 1.044 100 Q HN 1.522 nan 8.270 nan 0.000 0.513 101 G N -0.504 108.332 108.800 0.060 0.000 2.697 101 G HA2 -0.023 3.935 3.960 -0.004 0.000 0.686 101 G HA3 -0.023 3.935 3.960 -0.004 0.000 0.686 101 G C -0.819 174.026 174.900 -0.091 0.000 1.179 101 G CA -0.545 44.354 45.100 -0.335 0.000 0.765 101 G HN 0.070 nan 8.290 nan 0.000 0.649 102 T N 2.247 116.771 114.554 -0.050 0.000 2.809 102 T HA 0.493 4.840 4.350 -0.004 0.000 0.296 102 T C 0.326 175.074 174.700 0.081 0.000 1.015 102 T CA -0.516 61.625 62.100 0.068 0.000 0.954 102 T CB 1.427 70.385 68.868 0.150 0.000 0.950 102 T HN 0.668 nan 8.240 nan 0.000 0.450 103 K N 3.139 123.582 120.400 0.071 0.000 2.258 103 K HA 0.456 4.774 4.320 -0.004 0.000 0.284 103 K C -0.794 175.908 176.600 0.169 0.000 1.051 103 K CA -0.473 55.874 56.287 0.102 0.000 0.923 103 K CB 0.561 33.112 32.500 0.085 0.000 1.046 103 K HN 0.316 nan 8.250 nan 0.000 0.474 104 V N 5.289 125.344 119.914 0.236 0.000 2.294 104 V HA 0.199 4.316 4.120 -0.004 0.000 0.272 104 V C -0.155 176.181 176.094 0.404 0.000 1.027 104 V CA -0.566 61.901 62.300 0.279 0.000 0.823 104 V CB 0.872 32.855 31.823 0.267 0.000 1.030 104 V HN 0.844 nan 8.190 nan 0.000 0.457 105 E N 2.856 123.274 120.200 0.364 0.000 2.254 105 E HA 0.578 4.925 4.350 -0.004 0.000 0.258 105 E C -0.714 176.052 176.600 0.277 0.000 1.033 105 E CA -0.957 55.636 56.400 0.323 0.000 0.893 105 E CB 2.826 32.675 29.700 0.247 0.000 1.204 105 E HN 0.600 nan 8.360 nan 0.000 0.425 106 I N 0.980 121.468 120.570 -0.137 0.000 2.359 106 I HA 0.230 4.397 4.170 -0.004 0.000 0.294 106 I C -0.652 175.368 176.117 -0.161 0.000 0.987 106 I CA -0.453 60.578 61.300 -0.450 0.000 1.225 106 I CB 0.712 38.022 38.000 -1.152 0.000 1.366 106 I HN 0.259 nan 8.210 nan 0.000 0.466 107 K N 6.841 127.193 120.400 -0.079 0.000 2.234 107 K HA 0.490 4.808 4.320 -0.004 0.000 0.282 107 K C -0.603 175.835 176.600 -0.269 0.000 1.039 107 K CA -0.435 55.813 56.287 -0.065 0.000 0.928 107 K CB 0.724 33.257 32.500 0.054 0.000 1.039 107 K HN 0.749 nan 8.250 nan 0.000 0.470 108 R N 0.284 120.457 120.500 -0.546 0.000 2.906 108 R HA 0.416 4.754 4.340 -0.004 0.000 0.258 108 R C -0.954 175.137 176.300 -0.349 0.000 1.156 108 R CA -0.916 54.896 56.100 -0.481 0.000 0.996 108 R CB -0.050 29.907 30.300 -0.571 0.000 1.259 108 R HN 0.532 nan 8.270 nan 0.000 0.462 109 T N -1.138 113.310 114.554 -0.176 0.000 2.860 109 T HA 0.363 4.710 4.350 -0.004 0.000 0.299 109 T C 0.501 175.270 174.700 0.116 0.000 1.045 109 T CA -0.825 61.269 62.100 -0.011 0.000 1.071 109 T CB 0.836 69.704 68.868 -0.001 0.000 0.985 109 T HN 0.340 nan 8.240 nan 0.000 0.537 110 V N 1.555 121.588 119.914 0.198 0.000 2.763 110 V HA 0.458 4.575 4.120 -0.004 0.000 0.306 110 V C 0.711 176.953 176.094 0.247 0.000 1.059 110 V CA 0.108 62.579 62.300 0.284 0.000 1.138 110 V CB 0.056 31.981 31.823 0.169 0.000 0.940 110 V HN 1.259 nan 8.190 nan 0.000 0.489 111 A N 4.283 127.313 122.820 0.350 0.000 2.375 111 A HA 0.819 5.137 4.320 -0.004 0.000 0.295 111 A C -0.106 177.683 177.584 0.342 0.000 1.066 111 A CA -0.205 51.995 52.037 0.272 0.000 0.722 111 A CB 1.298 20.425 19.000 0.211 0.000 1.206 111 A HN 1.329 nan 8.150 nan 0.000 0.435 112 A N 4.211 127.175 122.820 0.240 0.000 2.425 112 A HA 0.699 5.017 4.320 -0.004 0.000 0.249 112 A C -2.175 175.465 177.584 0.093 0.000 1.084 112 A CA -1.173 50.978 52.037 0.189 0.000 0.781 112 A CB -0.312 18.767 19.000 0.132 0.000 1.019 112 A HN 0.602 nan 8.150 nan 0.000 0.490 113 P HA 0.221 nan 4.420 nan 0.000 0.274 113 P C -0.569 176.724 177.300 -0.011 0.000 1.231 113 P CA -0.215 62.903 63.100 0.029 0.000 0.790 113 P CB 0.954 32.556 31.700 -0.163 0.000 0.951 114 S N 0.518 116.235 115.700 0.028 0.000 2.480 114 S HA 0.379 4.846 4.470 -0.004 0.000 0.286 114 S C 0.082 174.551 174.600 -0.218 0.000 1.180 114 S CA -0.606 57.527 58.200 -0.113 0.000 1.075 114 S CB 0.683 63.877 63.200 -0.009 0.000 0.996 114 S HN 0.201 nan 8.310 nan 0.000 0.487 115 V N 4.148 123.787 119.914 -0.458 0.000 2.513 115 V HA 0.619 4.736 4.120 -0.004 0.000 0.299 115 V C -0.906 174.773 176.094 -0.692 0.000 1.035 115 V CA -0.572 61.509 62.300 -0.364 0.000 0.889 115 V CB 0.765 32.442 31.823 -0.243 0.000 0.988 115 V HN 0.780 nan 8.190 nan 0.000 0.440 116 F N 3.856 123.778 119.950 -0.047 0.000 2.576 116 F HA 0.687 5.211 4.527 -0.004 0.000 0.313 116 F C -0.241 175.446 175.800 -0.189 0.000 1.078 116 F CA -0.648 57.251 58.000 -0.169 0.000 0.921 116 F CB 2.006 40.871 39.000 -0.225 0.000 1.232 116 F HN 0.309 nan 8.300 nan 0.000 0.459 117 I N 1.812 122.306 120.570 -0.126 0.000 2.646 117 I HA 0.593 4.760 4.170 -0.004 0.000 0.299 117 I C -1.799 174.174 176.117 -0.240 0.000 1.036 117 I CA -0.791 60.519 61.300 0.016 0.000 1.074 117 I CB 1.789 39.926 38.000 0.230 0.000 1.258 117 I HN 0.482 nan 8.210 nan 0.000 0.430 118 F N 7.207 127.292 119.950 0.225 0.000 2.612 118 F HA 0.473 4.997 4.527 -0.004 0.000 0.332 118 F C -2.253 173.508 175.800 -0.065 0.000 1.167 118 F CA -1.915 56.111 58.000 0.044 0.000 0.970 118 F CB 1.299 40.331 39.000 0.053 0.000 1.234 118 F HN 0.229 nan 8.300 nan 0.000 0.453 119 P HA 0.208 nan 4.420 nan 0.000 0.273 119 P C -2.599 174.585 177.300 -0.194 0.000 1.250 119 P CA -1.398 61.417 63.100 -0.475 0.000 0.793 119 P CB -0.130 30.981 31.700 -0.980 0.000 1.011 120 P HA 0.038 nan 4.420 nan 0.000 0.269 120 P C 0.022 177.216 177.300 -0.178 0.000 1.209 120 P CA 0.178 63.122 63.100 -0.261 0.000 0.776 120 P CB 0.033 31.441 31.700 -0.487 0.000 0.876 121 S N 0.587 116.209 115.700 -0.129 0.000 2.614 121 S HA 0.143 4.610 4.470 -0.004 0.000 0.265 121 S C 0.614 175.166 174.600 -0.080 0.000 1.303 121 S CA -0.286 57.862 58.200 -0.088 0.000 1.000 121 S CB 0.478 63.636 63.200 -0.071 0.000 0.935 121 S HN 0.299 nan 8.310 nan 0.000 0.551 122 D N 0.760 121.131 120.400 -0.049 0.000 2.144 122 D HA -0.037 4.600 4.640 -0.004 0.000 0.200 122 D C 1.788 178.068 176.300 -0.035 0.000 0.978 122 D CA 1.347 55.328 54.000 -0.031 0.000 0.833 122 D CB -0.152 40.640 40.800 -0.013 0.000 0.961 122 D HN 0.769 nan 8.370 nan 0.000 0.470 123 E N 0.338 120.515 120.200 -0.038 0.000 2.070 123 E HA -0.282 4.065 4.350 -0.004 0.000 0.197 123 E C 1.994 178.567 176.600 -0.046 0.000 1.004 123 E CA 1.055 57.432 56.400 -0.037 0.000 0.805 123 E CB -0.065 29.611 29.700 -0.039 0.000 0.744 123 E HN 0.338 nan 8.360 nan 0.000 0.451 124 Q N 0.204 119.966 119.800 -0.064 0.000 2.049 124 Q HA -0.171 4.166 4.340 -0.004 0.000 0.198 124 Q C 2.137 178.092 176.000 -0.076 0.000 0.971 124 Q CA 0.769 56.526 55.803 -0.076 0.000 0.833 124 Q CB 0.049 28.725 28.738 -0.103 0.000 0.896 124 Q HN 0.173 nan 8.270 nan 0.000 0.434 125 L N 1.561 122.733 121.223 -0.085 0.000 2.089 125 L HA -0.248 4.090 4.340 -0.004 0.000 0.213 125 L C 2.171 179.027 176.870 -0.024 0.000 1.079 125 L CA 1.821 56.625 54.840 -0.060 0.000 0.758 125 L CB -0.649 41.392 42.059 -0.031 0.000 0.891 125 L HN 0.175 nan 8.230 nan 0.000 0.433 126 K N -0.765 119.622 120.400 -0.022 0.000 2.152 126 K HA -0.132 4.186 4.320 -0.004 0.000 0.206 126 K C 1.947 178.539 176.600 -0.013 0.000 1.048 126 K CA 1.553 57.833 56.287 -0.011 0.000 0.933 126 K CB -0.212 32.281 32.500 -0.013 0.000 0.721 126 K HN 0.508 nan 8.250 nan 0.000 0.447 127 S N -0.838 114.849 115.700 -0.023 0.000 2.603 127 S HA 0.095 4.562 4.470 -0.004 0.000 0.220 127 S C 1.269 175.859 174.600 -0.018 0.000 0.967 127 S CA 0.440 58.627 58.200 -0.021 0.000 0.920 127 S CB 0.378 63.561 63.200 -0.029 0.000 0.773 127 S HN 0.435 nan 8.310 nan 0.000 0.529 128 G N -0.200 108.591 108.800 -0.015 0.000 2.141 128 G HA2 -0.184 3.773 3.960 -0.004 0.000 0.231 128 G HA3 -0.184 3.773 3.960 -0.004 0.000 0.231 128 G C 0.060 174.953 174.900 -0.013 0.000 0.984 128 G CA 0.179 45.276 45.100 -0.006 0.000 0.660 128 G HN 0.924 nan 8.290 nan 0.000 0.525 129 T N -1.011 113.520 114.554 -0.038 0.000 2.883 129 T HA 0.854 5.201 4.350 -0.004 0.000 0.296 129 T C -0.860 173.767 174.700 -0.121 0.000 1.117 129 T CA 0.673 62.737 62.100 -0.059 0.000 1.006 129 T CB 1.694 70.528 68.868 -0.056 0.000 1.191 129 T HN 1.760 nan 8.240 nan 0.000 0.508 130 A N 2.044 124.763 122.820 -0.169 0.000 2.375 130 A HA 0.710 5.027 4.320 -0.004 0.000 0.295 130 A C -0.588 176.836 177.584 -0.267 0.000 1.066 130 A CA -0.602 51.235 52.037 -0.334 0.000 0.722 130 A CB 1.492 20.106 19.000 -0.644 0.000 1.206 130 A HN 0.679 nan 8.150 nan 0.000 0.435 131 S N 1.146 116.702 115.700 -0.240 0.000 2.456 131 S HA 0.558 5.025 4.470 -0.004 0.000 0.316 131 S C -0.270 174.237 174.600 -0.156 0.000 1.089 131 S CA -0.491 57.605 58.200 -0.174 0.000 1.101 131 S CB 1.322 64.454 63.200 -0.114 0.000 0.995 131 S HN 0.642 nan 8.310 nan 0.000 0.468 132 V N 3.869 123.699 119.914 -0.140 0.000 2.394 132 V HA 0.528 4.646 4.120 -0.004 0.000 0.282 132 V C -0.194 175.976 176.094 0.127 0.000 1.031 132 V CA -0.671 61.639 62.300 0.016 0.000 0.881 132 V CB 1.360 33.195 31.823 0.020 0.000 0.982 132 V HN 0.635 nan 8.190 nan 0.000 0.451 133 V N 3.774 123.905 119.914 0.361 0.000 2.555 133 V HA 0.449 4.567 4.120 -0.004 0.000 0.302 133 V C -0.312 176.174 176.094 0.654 0.000 1.038 133 V CA -0.486 62.081 62.300 0.444 0.000 0.887 133 V CB 1.914 33.890 31.823 0.255 0.000 0.991 133 V HN 1.032 nan 8.190 nan 0.000 0.434 134 c N 6.964 125.923 118.600 0.598 0.000 2.340 134 c HA 0.771 5.338 4.570 -0.004 0.000 0.323 134 c C -0.632 173.654 174.090 0.325 0.000 1.260 134 c CA -0.631 55.929 56.329 0.385 0.000 1.464 134 c CB 0.306 42.854 42.510 0.063 0.000 2.156 134 c HN 0.844 nan 8.230 nan 0.000 0.476 135 L N 6.868 128.315 121.223 0.373 0.000 2.282 135 L HA 0.759 5.096 4.340 -0.004 0.000 0.288 135 L C -1.137 175.907 176.870 0.289 0.000 1.033 135 L CA -0.072 54.989 54.840 0.368 0.000 0.807 135 L CB 1.237 43.602 42.059 0.510 0.000 1.209 135 L HN 0.612 nan 8.230 nan 0.000 0.423 136 L N 5.254 126.619 121.223 0.236 0.000 2.294 136 L HA 0.497 4.834 4.340 -0.004 0.000 0.283 136 L C -0.424 176.675 176.870 0.381 0.000 1.015 136 L CA -0.033 54.922 54.840 0.191 0.000 0.831 136 L CB 1.098 43.159 42.059 0.002 0.000 1.217 136 L HN 0.636 nan 8.230 nan 0.000 0.420 137 N N 2.463 121.374 118.700 0.351 0.000 2.408 137 N HA 0.372 5.109 4.740 -0.004 0.000 0.280 137 N C -0.612 175.064 175.510 0.276 0.000 1.002 137 N CA -0.294 52.950 53.050 0.322 0.000 0.907 137 N CB 0.644 39.342 38.487 0.352 0.000 1.161 137 N HN 0.414 nan 8.380 nan 0.000 0.488 138 N N 1.372 120.162 118.700 0.150 0.000 2.708 138 N HA -0.214 4.524 4.740 -0.004 0.000 0.255 138 N C -1.521 174.056 175.510 0.112 0.000 1.046 138 N CA 0.922 54.004 53.050 0.054 0.000 0.715 138 N CB -1.582 36.947 38.487 0.069 0.000 0.895 138 N HN 0.477 nan 8.380 nan 0.000 0.545 139 F N -1.826 118.160 119.950 0.059 0.000 2.556 139 F HA 0.841 5.365 4.527 -0.004 0.000 0.327 139 F C -0.298 175.642 175.800 0.234 0.000 1.059 139 F CA -1.418 56.595 58.000 0.022 0.000 0.953 139 F CB 1.404 40.220 39.000 -0.305 0.000 1.227 139 F HN 0.037 nan 8.300 nan 0.000 0.478 140 Y N 2.034 122.545 120.300 0.353 0.000 2.519 140 Y HA 0.566 5.113 4.550 -0.005 0.000 0.336 140 Y C -2.931 173.274 175.900 0.509 0.000 1.089 140 Y CA -2.391 55.937 58.100 0.380 0.000 1.025 140 Y CB 2.530 41.098 38.460 0.181 0.000 1.318 140 Y HN 0.490 nan 8.280 nan 0.000 0.452 141 P HA 0.208 nan 4.420 nan 0.000 0.289 141 P C 0.257 177.508 177.300 -0.082 0.000 1.299 141 P CA -0.183 62.419 63.100 -0.830 0.000 0.766 141 P CB 0.915 32.248 31.700 -0.612 0.000 1.226 142 R N -0.481 119.828 120.500 -0.317 0.000 2.152 142 R HA -0.100 4.238 4.340 -0.004 0.000 0.232 142 R C -0.121 176.208 176.300 0.047 0.000 1.117 142 R CA 1.038 56.926 56.100 -0.354 0.000 0.981 142 R CB -0.315 29.521 30.300 -0.774 0.000 0.870 142 R HN 0.441 nan 8.270 nan 0.000 0.451 143 E N 0.409 120.618 120.200 0.015 0.000 2.328 143 E HA 0.192 4.539 4.350 -0.004 0.000 0.265 143 E C -1.098 175.555 176.600 0.087 0.000 1.057 143 E CA 0.379 56.790 56.400 0.019 0.000 0.916 143 E CB 1.322 31.003 29.700 -0.032 0.000 0.993 143 E HN 0.334 nan 8.360 nan 0.000 0.446 144 A N 3.882 126.704 122.820 0.003 0.000 2.488 144 A HA 0.507 4.824 4.320 -0.004 0.000 0.295 144 A C -0.965 176.565 177.584 -0.089 0.000 1.045 144 A CA -0.864 51.116 52.037 -0.096 0.000 0.703 144 A CB 1.216 19.995 19.000 -0.369 0.000 1.271 144 A HN 0.403 nan 8.150 nan 0.000 0.400 145 K N 2.150 122.495 120.400 -0.092 0.000 2.265 145 K HA 0.639 4.956 4.320 -0.004 0.000 0.267 145 K C -1.355 175.178 176.600 -0.111 0.000 0.994 145 K CA -0.386 55.855 56.287 -0.077 0.000 0.860 145 K CB 1.323 33.787 32.500 -0.059 0.000 1.099 145 K HN 0.478 nan 8.250 nan 0.000 0.448 146 V N 4.808 124.660 119.914 -0.102 0.000 2.384 146 V HA 0.297 4.415 4.120 -0.004 0.000 0.287 146 V C -0.473 175.542 176.094 -0.132 0.000 1.020 146 V CA -0.823 61.382 62.300 -0.159 0.000 0.850 146 V CB 1.344 33.077 31.823 -0.151 0.000 0.987 146 V HN 0.790 nan 8.190 nan 0.000 0.436 147 Q N 2.960 122.648 119.800 -0.186 0.000 2.309 147 Q HA 0.485 4.822 4.340 -0.004 0.000 0.264 147 Q C -1.539 174.337 176.000 -0.207 0.000 1.008 147 Q CA -0.510 55.228 55.803 -0.109 0.000 0.853 147 Q CB 2.838 31.536 28.738 -0.067 0.000 1.314 147 Q HN 0.722 nan 8.270 nan 0.000 0.448 148 W N 1.597 122.893 121.300 -0.007 0.000 2.551 148 W HA 0.451 5.109 4.660 -0.005 0.000 0.330 148 W C -0.086 176.410 176.519 -0.038 0.000 1.063 148 W CA -0.478 56.864 57.345 -0.006 0.000 1.222 148 W CB 1.444 30.915 29.460 0.019 0.000 1.349 148 W HN 0.183 nan 8.180 nan 0.000 0.536 149 K N 2.261 122.791 120.400 0.217 0.000 2.482 149 K HA 0.580 4.897 4.320 -0.004 0.000 0.251 149 K C -1.582 174.996 176.600 -0.036 0.000 0.936 149 K CA -1.008 55.310 56.287 0.052 0.000 0.791 149 K CB 2.585 35.079 32.500 -0.010 0.000 1.213 149 K HN 0.169 nan 8.250 nan 0.000 0.428 150 V N 3.102 122.921 119.914 -0.158 0.000 2.349 150 V HA 0.115 4.233 4.120 -0.004 0.000 0.284 150 V C -0.538 175.388 176.094 -0.280 0.000 1.014 150 V CA -0.692 61.365 62.300 -0.406 0.000 0.826 150 V CB 1.142 32.633 31.823 -0.552 0.000 1.009 150 V HN 0.861 nan 8.190 nan 0.000 0.431 151 D N 4.042 124.299 120.400 -0.237 0.000 2.723 151 D HA -0.252 4.385 4.640 -0.004 0.000 0.236 151 D C 1.153 177.413 176.300 -0.066 0.000 1.138 151 D CA 1.441 55.383 54.000 -0.098 0.000 0.676 151 D CB -1.020 39.789 40.800 0.016 0.000 1.069 151 D HN 1.051 nan 8.370 nan 0.000 0.430 152 N N -2.375 116.277 118.700 -0.078 0.000 2.936 152 N HA -0.314 4.423 4.740 -0.004 0.000 0.236 152 N C -0.077 175.410 175.510 -0.039 0.000 0.930 152 N CA 1.009 54.029 53.050 -0.051 0.000 0.966 152 N CB -0.912 37.552 38.487 -0.038 0.000 1.090 152 N HN 0.462 nan 8.380 nan 0.000 0.592 153 A N 1.429 124.220 122.820 -0.049 0.000 2.347 153 A HA 0.488 4.805 4.320 -0.004 0.000 0.287 153 A C 0.308 177.874 177.584 -0.029 0.000 1.199 153 A CA -0.308 51.707 52.037 -0.037 0.000 0.851 153 A CB 0.597 19.571 19.000 -0.044 0.000 1.118 153 A HN 0.344 nan 8.150 nan 0.000 0.525 154 L N 2.083 123.301 121.223 -0.008 0.000 2.499 154 L HA 0.138 4.476 4.340 -0.004 0.000 0.273 154 L C 0.316 177.199 176.870 0.021 0.000 1.195 154 L CA 0.667 55.516 54.840 0.015 0.000 0.882 154 L CB 0.494 42.561 42.059 0.014 0.000 1.133 154 L HN 0.700 nan 8.230 nan 0.000 0.483 155 Q N 2.522 122.358 119.800 0.061 0.000 2.241 155 Q HA 0.574 4.911 4.340 -0.004 0.000 0.254 155 Q C -0.914 175.126 176.000 0.068 0.000 0.917 155 Q CA -0.194 55.642 55.803 0.055 0.000 0.919 155 Q CB 1.763 30.555 28.738 0.091 0.000 1.237 155 Q HN 0.690 nan 8.270 nan 0.000 0.434 156 S N -0.130 115.592 115.700 0.037 0.000 2.547 156 S HA 0.736 5.204 4.470 -0.004 0.000 0.281 156 S C 0.465 175.080 174.600 0.024 0.000 1.118 156 S CA -0.274 57.949 58.200 0.039 0.000 0.947 156 S CB 1.703 64.921 63.200 0.029 0.000 1.053 156 S HN 1.008 nan 8.310 nan 0.000 0.482 157 G N 2.372 111.189 108.800 0.029 0.000 2.179 157 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.260 157 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.260 157 G C 0.137 175.040 174.900 0.005 0.000 0.977 157 G CA 0.366 45.477 45.100 0.018 0.000 0.641 157 G HN 1.333 nan 8.290 nan 0.000 0.533 158 N N -0.138 118.558 118.700 -0.006 0.000 2.238 158 N HA 0.350 5.087 4.740 -0.004 0.000 0.235 158 N C 0.288 175.754 175.510 -0.073 0.000 1.209 158 N CA 0.621 53.647 53.050 -0.040 0.000 0.879 158 N CB 0.211 38.664 38.487 -0.056 0.000 1.136 158 N HN 0.808 nan 8.380 nan 0.000 0.517 159 S N -0.879 114.809 115.700 -0.020 0.000 2.634 159 S HA 0.672 5.139 4.470 -0.004 0.000 0.296 159 S C -0.833 173.803 174.600 0.059 0.000 1.104 159 S CA -0.732 57.470 58.200 0.004 0.000 0.920 159 S CB 2.346 65.606 63.200 0.101 0.000 1.111 159 S HN 0.127 nan 8.310 nan 0.000 0.493 160 Q N 0.060 119.911 119.800 0.085 0.000 2.309 160 Q HA 0.413 4.750 4.340 -0.004 0.000 0.273 160 Q C -1.527 174.542 176.000 0.114 0.000 1.040 160 Q CA -0.469 55.383 55.803 0.082 0.000 0.834 160 Q CB 2.835 31.603 28.738 0.050 0.000 1.345 160 Q HN 0.761 nan 8.270 nan 0.000 0.414 161 E N 0.648 120.911 120.200 0.104 0.000 2.212 161 E HA 0.607 4.954 4.350 -0.004 0.000 0.270 161 E C -1.106 175.547 176.600 0.090 0.000 0.956 161 E CA -0.486 55.981 56.400 0.111 0.000 0.825 161 E CB 2.212 31.973 29.700 0.102 0.000 1.167 161 E HN 0.285 nan 8.360 nan 0.000 0.400 162 S N 1.116 116.876 115.700 0.099 0.000 2.541 162 S HA 0.559 5.026 4.470 -0.004 0.000 0.280 162 S C -1.452 173.210 174.600 0.104 0.000 1.112 162 S CA -0.625 57.626 58.200 0.085 0.000 0.925 162 S CB 1.283 64.525 63.200 0.072 0.000 1.067 162 S HN 0.224 nan 8.310 nan 0.000 0.479 163 V N 2.792 122.763 119.914 0.095 0.000 2.789 163 V HA 0.555 4.672 4.120 -0.004 0.000 0.311 163 V C 0.464 176.624 176.094 0.111 0.000 1.073 163 V CA -0.740 61.629 62.300 0.115 0.000 0.921 163 V CB 1.980 33.858 31.823 0.091 0.000 1.009 163 V HN 0.869 nan 8.190 nan 0.000 0.426 164 T N 2.545 117.175 114.554 0.127 0.000 2.899 164 T HA 0.298 4.645 4.350 -0.004 0.000 0.284 164 T C 0.012 174.798 174.700 0.144 0.000 1.004 164 T CA -0.434 61.725 62.100 0.100 0.000 1.043 164 T CB 0.689 69.595 68.868 0.064 0.000 1.013 164 T HN 0.715 nan 8.240 nan 0.000 0.518 165 E N 1.927 122.177 120.200 0.084 0.000 2.392 165 E HA 0.085 4.432 4.350 -0.004 0.000 0.259 165 E C 0.165 176.729 176.600 -0.059 0.000 1.108 165 E CA -0.184 56.260 56.400 0.073 0.000 0.916 165 E CB 0.425 30.149 29.700 0.041 0.000 0.989 165 E HN 0.572 nan 8.360 nan 0.000 0.432 166 Q N 1.219 120.910 119.800 -0.182 0.000 2.286 166 Q HA -0.077 4.260 4.340 -0.004 0.000 0.290 166 Q C -0.435 175.403 176.000 -0.271 0.000 1.049 166 Q CA 0.355 55.877 55.803 -0.468 0.000 0.923 166 Q CB 0.387 28.868 28.738 -0.428 0.000 1.183 166 Q HN 0.326 nan 8.270 nan 0.000 0.383 167 D N 0.486 120.721 120.400 -0.274 0.000 2.423 167 D HA -0.039 4.599 4.640 -0.004 0.000 0.238 167 D C 0.641 176.853 176.300 -0.145 0.000 1.142 167 D CA 0.428 54.329 54.000 -0.164 0.000 0.884 167 D CB 0.908 41.624 40.800 -0.140 0.000 1.199 167 D HN 0.512 nan 8.370 nan 0.000 0.438 168 S N 2.537 118.180 115.700 -0.095 0.000 2.428 168 S HA -0.128 4.340 4.470 -0.004 0.000 0.230 168 S C 1.423 175.978 174.600 -0.076 0.000 1.014 168 S CA 0.696 58.850 58.200 -0.075 0.000 0.957 168 S CB -0.087 63.088 63.200 -0.041 0.000 0.784 168 S HN 0.483 nan 8.310 nan 0.000 0.499 169 K N 1.709 122.065 120.400 -0.073 0.000 2.029 169 K HA 0.034 4.351 4.320 -0.004 0.000 0.205 169 K C 1.468 178.016 176.600 -0.087 0.000 1.042 169 K CA 1.388 57.636 56.287 -0.064 0.000 0.949 169 K CB -0.168 32.304 32.500 -0.047 0.000 0.740 169 K HN 0.551 nan 8.250 nan 0.000 0.442 170 D N -1.332 119.007 120.400 -0.102 0.000 2.398 170 D HA 0.098 4.735 4.640 -0.004 0.000 0.210 170 D C -0.195 176.001 176.300 -0.172 0.000 1.094 170 D CA -0.091 53.841 54.000 -0.114 0.000 0.839 170 D CB 0.652 41.405 40.800 -0.079 0.000 0.963 170 D HN -0.058 nan 8.370 nan 0.000 0.506 171 S N -0.975 114.597 115.700 -0.213 0.000 3.382 171 S HA -0.204 4.263 4.470 -0.004 0.000 0.293 171 S C 0.651 175.044 174.600 -0.345 0.000 1.262 171 S CA 1.037 59.056 58.200 -0.302 0.000 0.969 171 S CB -2.780 60.217 63.200 -0.340 0.000 1.136 171 S HN 0.806 nan 8.310 nan 0.000 0.635 172 T N -1.053 113.331 114.554 -0.282 0.000 2.824 172 T HA 0.693 5.040 4.350 -0.004 0.000 0.277 172 T C -0.039 174.343 174.700 -0.529 0.000 0.975 172 T CA -0.484 61.460 62.100 -0.260 0.000 0.966 172 T CB 0.678 69.466 68.868 -0.134 0.000 1.054 172 T HN 0.201 nan 8.240 nan 0.000 0.533 173 Y N -0.978 119.077 120.300 -0.409 0.000 2.587 173 Y HA 0.656 5.203 4.550 -0.005 0.000 0.337 173 Y C 0.561 176.050 175.900 -0.684 0.000 1.065 173 Y CA -0.921 56.845 58.100 -0.556 0.000 1.126 173 Y CB 2.358 40.383 38.460 -0.726 0.000 1.279 173 Y HN 0.722 nan 8.280 nan 0.000 0.489 174 S N 1.337 116.945 115.700 -0.154 0.000 2.569 174 S HA 0.778 5.245 4.470 -0.004 0.000 0.280 174 S C -1.827 172.921 174.600 0.247 0.000 1.111 174 S CA -0.698 57.555 58.200 0.088 0.000 0.887 174 S CB 1.873 65.139 63.200 0.110 0.000 1.095 174 S HN 0.516 nan 8.310 nan 0.000 0.476 175 L N 0.397 121.861 121.223 0.401 0.000 2.434 175 L HA 0.929 5.267 4.340 -0.004 0.000 0.260 175 L C -0.605 176.399 176.870 0.224 0.000 0.983 175 L CA -0.573 54.437 54.840 0.284 0.000 0.820 175 L CB 1.791 44.033 42.059 0.305 0.000 1.361 175 L HN 0.604 nan 8.230 nan 0.000 0.410 176 S N 1.216 117.025 115.700 0.181 0.000 2.475 176 S HA 0.813 5.280 4.470 -0.004 0.000 0.298 176 S C -0.218 174.498 174.600 0.194 0.000 1.119 176 S CA -0.485 57.828 58.200 0.188 0.000 1.085 176 S CB 1.407 64.698 63.200 0.152 0.000 1.028 176 S HN 0.970 nan 8.310 nan 0.000 0.489 177 S N 1.581 117.436 115.700 0.257 0.000 2.472 177 S HA 0.708 5.175 4.470 -0.004 0.000 0.303 177 S C -0.835 174.030 174.600 0.442 0.000 1.099 177 S CA -0.453 57.956 58.200 0.349 0.000 1.077 177 S CB 0.949 64.402 63.200 0.421 0.000 1.031 177 S HN 0.820 nan 8.310 nan 0.000 0.487 178 T N 4.781 119.507 114.554 0.286 0.000 2.841 178 T HA 0.442 4.790 4.350 -0.004 0.000 0.285 178 T C -1.113 173.544 174.700 -0.072 0.000 0.991 178 T CA -0.424 61.754 62.100 0.128 0.000 0.966 178 T CB 1.137 70.044 68.868 0.064 0.000 0.962 178 T HN 0.505 nan 8.240 nan 0.000 0.438 179 L N 4.306 125.296 121.223 -0.388 0.000 2.265 179 L HA 0.656 4.993 4.340 -0.004 0.000 0.289 179 L C 0.274 176.947 176.870 -0.329 0.000 1.033 179 L CA -0.053 54.424 54.840 -0.605 0.000 0.814 179 L CB 1.112 42.342 42.059 -1.383 0.000 1.203 179 L HN 0.730 nan 8.230 nan 0.000 0.423 180 T N 4.859 119.292 114.554 -0.202 0.000 2.794 180 T HA 0.744 5.091 4.350 -0.004 0.000 0.280 180 T C -0.587 174.057 174.700 -0.093 0.000 0.987 180 T CA -0.460 61.561 62.100 -0.132 0.000 0.993 180 T CB 0.618 69.433 68.868 -0.088 0.000 0.939 180 T HN 0.533 nan 8.240 nan 0.000 0.449 181 L N 3.173 124.355 121.223 -0.067 0.000 2.393 181 L HA 0.590 4.927 4.340 -0.004 0.000 0.260 181 L C 0.466 177.339 176.870 0.005 0.000 1.002 181 L CA -1.134 53.704 54.840 -0.002 0.000 0.818 181 L CB 2.591 44.698 42.059 0.080 0.000 1.369 181 L HN 0.927 nan 8.230 nan 0.000 0.412 182 S N 0.491 116.212 115.700 0.035 0.000 2.579 182 S HA 0.077 4.544 4.470 -0.004 0.000 0.275 182 S C 0.956 175.609 174.600 0.088 0.000 1.345 182 S CA -0.329 57.895 58.200 0.041 0.000 1.031 182 S CB 0.958 64.185 63.200 0.044 0.000 0.892 182 S HN 0.757 nan 8.310 nan 0.000 0.529 183 K N 1.506 121.947 120.400 0.068 0.000 2.152 183 K HA -0.177 4.140 4.320 -0.004 0.000 0.206 183 K C 1.985 178.686 176.600 0.168 0.000 1.048 183 K CA 1.642 58.000 56.287 0.118 0.000 0.933 183 K CB -1.004 31.533 32.500 0.063 0.000 0.721 183 K HN 0.806 nan 8.250 nan 0.000 0.447 184 A N 1.441 124.332 122.820 0.117 0.000 1.872 184 A HA -0.142 4.175 4.320 -0.004 0.000 0.214 184 A C 1.785 179.452 177.584 0.139 0.000 1.187 184 A CA 1.768 53.869 52.037 0.107 0.000 0.614 184 A CB -0.498 18.545 19.000 0.072 0.000 0.826 184 A HN 0.355 nan 8.150 nan 0.000 0.442 185 D N -1.723 118.769 120.400 0.153 0.000 2.144 185 D HA -0.132 4.505 4.640 -0.004 0.000 0.200 185 D C 1.645 178.121 176.300 0.294 0.000 0.978 185 D CA 1.327 55.443 54.000 0.194 0.000 0.833 185 D CB -0.425 40.461 40.800 0.142 0.000 0.961 185 D HN 0.553 nan 8.370 nan 0.000 0.470 186 Y N 1.880 122.273 120.300 0.155 0.000 2.097 186 Y HA -0.186 4.362 4.550 -0.004 0.000 0.282 186 Y C 1.646 177.703 175.900 0.262 0.000 1.152 186 Y CA 1.704 59.922 58.100 0.198 0.000 1.136 186 Y CB -0.161 38.325 38.460 0.045 0.000 0.975 186 Y HN -0.019 nan 8.280 nan 0.000 0.498 187 E N -0.267 120.006 120.200 0.121 0.000 2.512 187 E HA -0.087 4.260 4.350 -0.004 0.000 0.195 187 E C 1.391 178.002 176.600 0.019 0.000 1.083 187 E CA 0.026 56.432 56.400 0.010 0.000 0.873 187 E CB 0.071 29.817 29.700 0.076 0.000 0.897 187 E HN 0.253 nan 8.360 nan 0.000 0.514 188 K N 0.280 120.724 120.400 0.073 0.000 2.404 188 K HA 0.106 4.423 4.320 -0.004 0.000 0.194 188 K C -0.370 176.044 176.600 -0.309 0.000 1.023 188 K CA 0.357 56.605 56.287 -0.065 0.000 1.094 188 K CB 0.330 32.803 32.500 -0.044 0.000 0.841 188 K HN 0.190 nan 8.250 nan 0.000 0.523 189 H N -1.360 117.689 119.070 -0.035 0.000 2.895 189 H HA 0.228 4.782 4.556 -0.004 0.000 0.373 189 H C 0.656 175.948 175.328 -0.060 0.000 1.174 189 H CA -0.601 55.389 56.048 -0.097 0.000 1.144 189 H CB 2.446 32.078 29.762 -0.216 0.000 1.793 189 H HN -0.269 nan 8.280 nan 0.000 0.551 190 K N 0.882 121.283 120.400 0.002 0.000 2.161 190 K HA 0.225 4.542 4.320 -0.004 0.000 0.205 190 K C -0.350 176.255 176.600 0.008 0.000 1.035 190 K CA 0.486 56.788 56.287 0.026 0.000 0.970 190 K CB 0.642 33.138 32.500 -0.006 0.000 0.866 190 K HN 0.279 nan 8.250 nan 0.000 0.461 191 V N 2.634 122.446 119.914 -0.171 0.000 2.383 191 V HA 0.229 4.346 4.120 -0.004 0.000 0.275 191 V C -1.154 174.662 176.094 -0.464 0.000 1.036 191 V CA -0.585 61.590 62.300 -0.208 0.000 0.889 191 V CB 0.623 32.363 31.823 -0.140 0.000 0.985 191 V HN 0.136 nan 8.190 nan 0.000 0.459 192 Y N 3.048 123.088 120.300 -0.433 0.000 2.328 192 Y HA 0.734 5.282 4.550 -0.005 0.000 0.333 192 Y C 0.327 176.076 175.900 -0.252 0.000 0.958 192 Y CA -0.452 57.410 58.100 -0.397 0.000 1.167 192 Y CB 1.983 39.991 38.460 -0.753 0.000 1.151 192 Y HN 0.727 nan 8.280 nan 0.000 0.470 193 A N 2.113 124.987 122.820 0.090 0.000 2.393 193 A HA 0.629 4.946 4.320 -0.004 0.000 0.306 193 A C -1.437 176.117 177.584 -0.050 0.000 1.050 193 A CA -0.726 51.323 52.037 0.019 0.000 0.724 193 A CB 0.963 19.934 19.000 -0.049 0.000 1.248 193 A HN 0.838 nan 8.150 nan 0.000 0.424 194 c N 2.619 121.047 118.600 -0.285 0.000 2.271 194 c HA 0.652 5.220 4.570 -0.004 0.000 0.323 194 c C -0.128 173.732 174.090 -0.382 0.000 1.245 194 c CA -0.365 55.559 56.329 -0.674 0.000 1.548 194 c CB -0.457 41.549 42.510 -0.840 0.000 2.214 194 c HN 0.879 nan 8.230 nan 0.000 0.477 195 E N 4.629 124.629 120.200 -0.332 0.000 2.134 195 E HA 0.550 4.897 4.350 -0.004 0.000 0.278 195 E C -1.252 175.217 176.600 -0.220 0.000 0.959 195 E CA -0.270 56.000 56.400 -0.217 0.000 0.783 195 E CB 1.504 31.114 29.700 -0.151 0.000 1.095 195 E HN 0.646 nan 8.360 nan 0.000 0.399 196 V N 3.999 123.800 119.914 -0.188 0.000 2.459 196 V HA 0.352 4.469 4.120 -0.004 0.000 0.295 196 V C -0.251 175.766 176.094 -0.129 0.000 1.029 196 V CA -0.540 61.651 62.300 -0.182 0.000 0.874 196 V CB 2.002 33.699 31.823 -0.211 0.000 0.985 196 V HN 0.717 nan 8.190 nan 0.000 0.438 197 T N 4.149 118.637 114.554 -0.110 0.000 2.812 197 T HA 0.679 5.026 4.350 -0.004 0.000 0.282 197 T C -1.025 173.665 174.700 -0.017 0.000 0.990 197 T CA -0.475 61.587 62.100 -0.064 0.000 0.960 197 T CB 1.008 69.838 68.868 -0.063 0.000 0.948 197 T HN 0.927 nan 8.240 nan 0.000 0.438 198 H N 0.595 119.590 119.070 -0.125 0.000 3.094 198 H HA 0.271 4.824 4.556 -0.005 0.000 0.346 198 H C 0.780 176.070 175.328 -0.063 0.000 1.238 198 H CA -0.549 55.427 56.048 -0.120 0.000 1.209 198 H CB 1.507 31.154 29.762 -0.193 0.000 1.911 198 H HN 0.512 nan 8.280 nan 0.000 0.540 199 Q N 2.473 121.880 119.800 -0.655 0.000 2.217 199 Q HA -0.133 4.204 4.340 -0.004 0.000 0.209 199 Q C 1.377 177.219 176.000 -0.264 0.000 0.988 199 Q CA 2.131 57.679 55.803 -0.426 0.000 0.878 199 Q CB -0.342 28.142 28.738 -0.424 0.000 0.909 199 Q HN 0.877 nan 8.270 nan 0.000 0.424 200 G N -0.207 108.448 108.800 -0.242 0.000 2.813 200 G HA2 0.111 4.068 3.960 -0.004 0.000 0.209 200 G HA3 0.111 4.068 3.960 -0.004 0.000 0.209 200 G C 0.265 175.227 174.900 0.104 0.000 1.150 200 G CA -0.184 44.974 45.100 0.096 0.000 0.785 200 G HN 0.163 nan 8.290 nan 0.000 0.535 201 L N 1.312 122.580 121.223 0.075 0.000 2.295 201 L HA 0.254 4.592 4.340 -0.004 0.000 0.285 201 L C 1.685 178.554 176.870 -0.003 0.000 1.035 201 L CA -0.528 54.333 54.840 0.034 0.000 0.806 201 L CB 1.978 44.051 42.059 0.024 0.000 1.214 201 L HN 0.138 nan 8.230 nan 0.000 0.426 202 S N 0.272 115.968 115.700 -0.006 0.000 2.447 202 S HA -0.023 4.444 4.470 -0.004 0.000 0.233 202 S C 0.718 175.305 174.600 -0.021 0.000 1.006 202 S CA 0.338 58.529 58.200 -0.014 0.000 0.957 202 S CB 0.111 63.305 63.200 -0.011 0.000 0.773 202 S HN 0.599 nan 8.310 nan 0.000 0.507 203 S N 0.828 116.513 115.700 -0.024 0.000 2.547 203 S HA 0.585 5.052 4.470 -0.004 0.000 0.270 203 S C -3.192 171.385 174.600 -0.039 0.000 1.150 203 S CA -1.376 56.806 58.200 -0.031 0.000 0.850 203 S CB 1.087 64.269 63.200 -0.029 0.000 1.118 203 S HN 0.044 nan 8.310 nan 0.000 0.461 204 P HA 0.174 nan 4.420 nan 0.000 0.265 204 P C -1.135 176.123 177.300 -0.070 0.000 1.193 204 P CA -0.255 62.809 63.100 -0.061 0.000 0.765 204 P CB 0.357 32.018 31.700 -0.066 0.000 0.823 205 V N 4.312 124.175 119.914 -0.086 0.000 2.465 205 V HA 0.250 4.367 4.120 -0.004 0.000 0.279 205 V C 0.450 176.473 176.094 -0.118 0.000 1.045 205 V CA 0.160 62.401 62.300 -0.098 0.000 0.938 205 V CB 1.336 33.093 31.823 -0.110 0.000 0.986 205 V HN 0.544 nan 8.190 nan 0.000 0.467 206 T N 5.943 120.434 114.554 -0.106 0.000 2.823 206 T HA 0.486 4.833 4.350 -0.004 0.000 0.279 206 T C -0.409 174.230 174.700 -0.101 0.000 0.998 206 T CA -0.781 61.252 62.100 -0.112 0.000 0.994 206 T CB 1.152 69.967 68.868 -0.088 0.000 0.960 206 T HN 0.422 nan 8.240 nan 0.000 0.448 207 K N 2.299 122.635 120.400 -0.106 0.000 2.270 207 K HA 0.746 5.063 4.320 -0.004 0.000 0.255 207 K C -0.507 176.091 176.600 -0.004 0.000 0.936 207 K CA -0.672 55.579 56.287 -0.059 0.000 0.809 207 K CB 2.132 34.586 32.500 -0.076 0.000 1.131 207 K HN 0.839 nan 8.250 nan 0.000 0.427 208 S N 1.109 116.841 115.700 0.053 0.000 2.596 208 S HA 0.802 5.269 4.470 -0.004 0.000 0.270 208 S C -0.900 173.819 174.600 0.198 0.000 1.155 208 S CA -0.957 57.284 58.200 0.069 0.000 0.827 208 S CB 1.136 64.328 63.200 -0.014 0.000 1.130 208 S HN 0.481 nan 8.310 nan 0.000 0.467 209 F N -0.793 119.245 119.950 0.146 0.000 2.643 209 F HA 0.763 5.287 4.527 -0.005 0.000 0.314 209 F C -1.133 174.768 175.800 0.169 0.000 1.096 209 F CA -1.244 56.835 58.000 0.133 0.000 0.953 209 F CB 0.834 39.913 39.000 0.131 0.000 1.345 209 F HN 0.598 nan 8.300 nan 0.000 0.468 210 N N 1.470 120.356 118.700 0.311 0.000 2.419 210 N HA 0.356 5.093 4.740 -0.004 0.000 0.277 210 N C -0.533 175.217 175.510 0.400 0.000 1.006 210 N CA -1.028 52.162 53.050 0.233 0.000 0.923 210 N CB 1.594 40.166 38.487 0.141 0.000 1.140 210 N HN 0.560 nan 8.380 nan 0.000 0.488 211 R N 0.000 120.719 120.500 0.365 0.000 2.786 211 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 211 R CA 0.000 56.279 56.100 0.299 0.000 0.921 211 R CB 0.000 30.338 30.300 0.063 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535