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 1z7q_1_W DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNN GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QGHIGAYLIV DATA SEQUENCE AGVDPTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLRNY LTPNVREEKQ DATA SEQUENCE KSYKFPRGTT AVLKESIVNI CD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.706 174.700 0.010 0.000 1.109 1 T CA 0.000 62.108 62.100 0.013 0.000 1.349 1 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 2 T N 3.924 118.490 114.554 0.020 0.000 3.867 2 T HA 0.430 4.780 4.350 -0.000 0.000 0.308 2 T C -0.338 174.381 174.700 0.030 0.000 0.716 2 T CA -0.723 61.390 62.100 0.023 0.000 1.031 2 T CB -0.113 68.776 68.868 0.034 0.000 1.062 2 T HN 1.034 nan 8.240 nan 0.000 0.482 3 I N 0.876 121.464 120.570 0.028 0.000 2.846 3 I HA 1.001 5.171 4.170 -0.000 0.000 0.307 3 I C -0.510 175.631 176.117 0.040 0.000 1.053 3 I CA -1.327 59.995 61.300 0.037 0.000 1.050 3 I CB 2.156 40.182 38.000 0.043 0.000 1.239 3 I HN 0.316 nan 8.210 nan 0.000 0.439 4 V N 0.586 120.527 119.914 0.045 0.000 3.206 4 V HA 1.055 5.175 4.120 -0.000 0.000 0.305 4 V C -0.381 175.745 176.094 0.054 0.000 1.257 4 V CA -0.285 62.046 62.300 0.053 0.000 1.057 4 V CB 1.255 33.114 31.823 0.060 0.000 1.075 4 V HN 1.273 nan 8.190 nan 0.000 0.443 5 G N -0.202 108.637 108.800 0.064 0.000 2.759 5 G HA2 0.795 4.754 3.960 -0.000 0.000 0.297 5 G HA3 0.795 4.754 3.960 -0.000 0.000 0.297 5 G C -1.286 173.669 174.900 0.093 0.000 1.434 5 G CA -0.072 45.065 45.100 0.062 0.000 0.980 5 G HN 2.048 nan 8.290 nan 0.000 0.531 6 V N -1.059 118.922 119.914 0.112 0.000 2.817 6 V HA 0.814 4.934 4.120 -0.000 0.000 0.303 6 V C -0.652 175.546 176.094 0.174 0.000 1.151 6 V CA -1.466 60.947 62.300 0.187 0.000 0.929 6 V CB 1.386 33.355 31.823 0.242 0.000 1.030 6 V HN 1.087 nan 8.190 nan 0.000 0.427 7 K N 3.763 124.276 120.400 0.189 0.000 2.118 7 K HA 0.855 5.175 4.320 -0.000 0.000 0.254 7 K C -0.486 176.218 176.600 0.173 0.000 0.961 7 K CA -0.562 55.755 56.287 0.050 0.000 0.876 7 K CB 1.945 34.446 32.500 0.001 0.000 1.077 7 K HN 0.710 nan 8.250 nan 0.000 0.440 8 F N -0.620 119.388 119.950 0.098 0.000 3.114 8 F HA 0.450 4.977 4.527 -0.000 0.000 0.195 8 F C 1.025 176.844 175.800 0.033 0.000 1.540 8 F CA -0.935 57.099 58.000 0.056 0.000 0.910 8 F CB -0.225 38.786 39.000 0.017 0.000 1.972 8 F HN 0.290 nan 8.300 nan 0.000 0.385 9 N N -0.113 118.912 118.700 0.542 0.000 2.176 9 N HA -0.009 4.731 4.740 -0.000 0.000 0.187 9 N C 0.010 175.600 175.510 0.133 0.000 1.043 9 N CA 1.153 54.360 53.050 0.261 0.000 0.851 9 N CB -0.687 37.940 38.487 0.234 0.000 1.018 9 N HN 0.386 nan 8.380 nan 0.000 0.436 10 N N 0.397 119.266 118.700 0.281 0.000 2.839 10 N HA 0.423 5.163 4.740 -0.000 0.000 0.314 10 N C -0.167 175.261 175.510 -0.137 0.000 1.449 10 N CA -0.111 53.002 53.050 0.106 0.000 1.050 10 N CB 0.627 39.237 38.487 0.204 0.000 1.364 10 N HN 0.401 nan 8.380 nan 0.000 0.512 11 G N -1.567 106.844 108.800 -0.648 0.000 2.332 11 G HA2 0.228 4.188 3.960 -0.000 0.000 0.265 11 G HA3 0.228 4.188 3.960 -0.000 0.000 0.265 11 G C -2.034 172.247 174.900 -1.031 0.000 1.329 11 G CA -0.291 44.370 45.100 -0.732 0.000 0.949 11 G HN 0.206 nan 8.290 nan 0.000 0.476 12 V N -1.359 118.177 119.914 -0.630 0.000 3.204 12 V HA 0.818 4.938 4.120 -0.000 0.000 0.298 12 V C -1.268 174.777 176.094 -0.081 0.000 1.328 12 V CA -0.090 62.005 62.300 -0.341 0.000 1.035 12 V CB 1.935 33.645 31.823 -0.189 0.000 1.095 12 V HN 1.943 nan 8.190 nan 0.000 0.442 13 V N 6.189 126.122 119.914 0.031 0.000 2.841 13 V HA 0.761 4.881 4.120 -0.000 0.000 0.310 13 V C -1.001 175.108 176.094 0.025 0.000 1.090 13 V CA -0.376 61.950 62.300 0.043 0.000 0.930 13 V CB 1.888 33.766 31.823 0.092 0.000 1.014 13 V HN 0.898 nan 8.190 nan 0.000 0.425 14 I N 3.812 124.380 120.570 -0.003 0.000 2.730 14 I HA 1.028 5.197 4.170 -0.000 0.000 0.298 14 I C -0.505 175.606 176.117 -0.011 0.000 1.089 14 I CA -0.849 60.460 61.300 0.015 0.000 1.041 14 I CB 2.078 40.106 38.000 0.048 0.000 1.235 14 I HN 0.785 nan 8.210 nan 0.000 0.423 15 A N 3.483 126.304 122.820 0.002 0.000 2.515 15 A HA 1.021 5.341 4.320 -0.000 0.000 0.296 15 A C -1.074 176.521 177.584 0.018 0.000 1.094 15 A CA -0.424 51.607 52.037 -0.009 0.000 0.718 15 A CB 1.932 20.915 19.000 -0.028 0.000 1.307 15 A HN 1.494 nan 8.150 nan 0.000 0.408 16 A N 1.301 124.133 122.820 0.021 0.000 2.547 16 A HA 0.660 4.980 4.320 -0.000 0.000 0.297 16 A C -0.521 177.085 177.584 0.036 0.000 1.056 16 A CA -0.273 51.783 52.037 0.032 0.000 0.688 16 A CB 0.814 19.833 19.000 0.031 0.000 1.282 16 A HN 1.068 nan 8.150 nan 0.000 0.400 17 D N 0.693 121.119 120.400 0.043 0.000 2.228 17 D HA 0.311 4.951 4.640 -0.000 0.000 0.259 17 D C 0.314 176.641 176.300 0.046 0.000 1.249 17 D CA 0.878 54.908 54.000 0.050 0.000 0.997 17 D CB 0.093 40.926 40.800 0.054 0.000 1.151 17 D HN 0.891 nan 8.370 nan 0.000 0.536 18 T N -3.917 110.665 114.554 0.047 0.000 3.446 18 T HA 0.402 4.752 4.350 -0.000 0.000 0.289 18 T C -0.245 174.480 174.700 0.042 0.000 1.203 18 T CA -0.931 61.197 62.100 0.047 0.000 1.645 18 T CB -0.157 68.740 68.868 0.049 0.000 0.841 18 T HN 0.547 nan 8.240 nan 0.000 0.617 19 R N 1.217 121.740 120.500 0.039 0.000 2.531 19 R HA 0.522 4.862 4.340 -0.000 0.000 0.293 19 R C -1.232 175.087 176.300 0.032 0.000 1.124 19 R CA -0.243 55.876 56.100 0.032 0.000 0.945 19 R CB 1.792 32.109 30.300 0.027 0.000 1.195 19 R HN 0.457 nan 8.270 nan 0.000 0.433 20 S N 1.881 117.601 115.700 0.033 0.000 2.525 20 S HA 0.300 4.770 4.470 -0.000 0.000 0.278 20 S C 0.749 175.363 174.600 0.024 0.000 1.234 20 S CA -0.375 57.844 58.200 0.033 0.000 1.058 20 S CB 1.376 64.599 63.200 0.038 0.000 0.983 20 S HN 0.613 nan 8.310 nan 0.000 0.495 21 T N 3.257 117.824 114.554 0.021 0.000 3.219 21 T HA 0.280 4.629 4.350 -0.000 0.000 0.197 21 T C -0.500 174.209 174.700 0.015 0.000 0.844 21 T CA -0.271 61.838 62.100 0.015 0.000 2.320 21 T CB -0.510 68.365 68.868 0.011 0.000 1.777 21 T HN 0.776 nan 8.240 nan 0.000 0.406 22 Q N 0.849 120.658 119.800 0.014 0.000 2.134 22 Q HA 0.034 4.374 4.340 -0.000 0.000 0.284 22 Q C 0.275 176.281 176.000 0.010 0.000 1.039 22 Q CA -0.111 55.700 55.803 0.014 0.000 0.564 22 Q CB -1.776 26.970 28.738 0.014 0.000 0.812 22 Q HN 1.192 nan 8.270 nan 0.000 0.327 23 G N 2.417 111.222 108.800 0.009 0.000 2.552 23 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.265 23 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.265 23 G C -1.486 173.417 174.900 0.004 0.000 1.234 23 G CA 0.138 45.242 45.100 0.006 0.000 0.944 23 G HN 0.435 nan 8.290 nan 0.000 0.568 24 P HA 0.269 nan 4.420 nan 0.000 0.245 24 P C 0.779 178.079 177.300 -0.000 0.000 1.203 24 P CA 0.323 63.423 63.100 0.000 0.000 0.792 24 P CB 0.250 31.949 31.700 -0.001 0.000 0.997 25 I N 0.803 121.373 120.570 0.001 0.000 2.581 25 I HA 0.102 4.272 4.170 -0.000 0.000 0.288 25 I C 0.846 176.965 176.117 0.004 0.000 1.047 25 I CA -0.814 60.486 61.300 0.001 0.000 1.374 25 I CB 1.289 39.289 38.000 0.002 0.000 1.423 25 I HN -0.284 nan 8.210 nan 0.000 0.549 26 V N 5.478 125.394 119.914 0.003 0.000 2.607 26 V HA 0.382 4.502 4.120 -0.000 0.000 0.289 26 V C 0.931 177.031 176.094 0.010 0.000 1.053 26 V CA 0.091 62.395 62.300 0.006 0.000 0.996 26 V CB 1.236 33.062 31.823 0.004 0.000 0.995 26 V HN 1.041 nan 8.190 nan 0.000 0.476 27 A N 3.284 126.112 122.820 0.015 0.000 1.997 27 A HA 0.226 4.546 4.320 -0.000 0.000 0.214 27 A C 0.823 178.419 177.584 0.020 0.000 1.458 27 A CA 0.271 52.318 52.037 0.017 0.000 0.692 27 A CB 0.005 19.017 19.000 0.020 0.000 1.145 27 A HN 0.682 nan 8.150 nan 0.000 0.515 28 D N -0.239 120.176 120.400 0.025 0.000 2.233 28 D HA 0.338 4.978 4.640 -0.000 0.000 0.240 28 D C 0.031 176.348 176.300 0.028 0.000 1.074 28 D CA -0.155 53.864 54.000 0.030 0.000 0.838 28 D CB 1.507 42.331 40.800 0.039 0.000 1.124 28 D HN 0.193 nan 8.370 nan 0.000 0.475 29 K N 2.000 122.416 120.400 0.026 0.000 2.393 29 K HA 0.071 4.391 4.320 -0.000 0.000 0.193 29 K C 0.252 176.869 176.600 0.029 0.000 1.026 29 K CA 0.098 56.399 56.287 0.023 0.000 1.064 29 K CB 0.413 32.923 32.500 0.018 0.000 0.833 29 K HN 0.229 nan 8.250 nan 0.000 0.521 30 N N 0.766 119.488 118.700 0.037 0.000 2.751 30 N HA 0.036 4.776 4.740 -0.000 0.000 0.234 30 N C -1.236 174.307 175.510 0.056 0.000 1.403 30 N CA -0.203 52.873 53.050 0.044 0.000 0.747 30 N CB 0.239 38.752 38.487 0.043 0.000 1.326 30 N HN 0.018 nan 8.380 nan 0.000 0.532 31 C N 1.375 120.710 119.300 0.058 0.000 2.605 31 C HA 0.884 5.344 4.460 -0.000 0.000 0.340 31 C C 0.334 175.375 174.990 0.085 0.000 2.213 31 C CA 0.069 59.129 59.018 0.070 0.000 1.873 31 C CB 0.375 28.153 27.740 0.064 0.000 1.927 31 C HN 0.685 nan 8.230 nan 0.000 0.483 32 A N 1.322 124.198 122.820 0.093 0.000 2.839 32 A HA 0.482 4.802 4.320 -0.000 0.000 0.303 32 A C -0.031 177.570 177.584 0.029 0.000 1.181 32 A CA -0.353 51.746 52.037 0.103 0.000 0.808 32 A CB 0.238 19.335 19.000 0.162 0.000 1.391 32 A HN 0.792 nan 8.150 nan 0.000 0.433 33 K N 0.509 120.901 120.400 -0.013 0.000 2.439 33 K HA 0.149 4.469 4.320 -0.000 0.000 0.197 33 K C 0.283 176.673 176.600 -0.350 0.000 1.041 33 K CA 0.771 56.985 56.287 -0.122 0.000 0.970 33 K CB -0.130 32.360 32.500 -0.017 0.000 0.773 33 K HN 0.690 nan 8.250 nan 0.000 0.479 34 L N 2.430 123.557 121.223 -0.161 0.000 2.278 34 L HA 0.176 4.516 4.340 -0.000 0.000 0.287 34 L C -0.071 176.768 176.870 -0.051 0.000 1.072 34 L CA -0.371 54.467 54.840 -0.003 0.000 0.819 34 L CB 0.450 42.695 42.059 0.310 0.000 1.176 34 L HN 0.239 nan 8.230 nan 0.000 0.435 35 H N 3.102 122.312 119.070 0.233 0.000 2.710 35 H HA 0.459 5.015 4.556 -0.000 0.000 0.361 35 H C -0.785 174.420 175.328 -0.205 0.000 1.175 35 H CA -0.894 55.170 56.048 0.027 0.000 1.206 35 H CB 2.123 31.869 29.762 -0.025 0.000 1.750 35 H HN 0.456 nan 8.280 nan 0.000 0.553 36 R N 1.704 121.936 120.500 -0.447 0.000 2.295 36 R HA 0.311 4.651 4.340 -0.000 0.000 0.324 36 R C 0.188 176.185 176.300 -0.505 0.000 0.968 36 R CA -0.311 55.179 56.100 -1.017 0.000 0.837 36 R CB 0.457 29.946 30.300 -1.353 0.000 1.133 36 R HN 0.606 nan 8.270 nan 0.000 0.450 37 I N 1.216 121.535 120.570 -0.419 0.000 2.585 37 I HA 0.035 4.205 4.170 -0.000 0.000 0.254 37 I C 0.671 176.659 176.117 -0.215 0.000 1.129 37 I CA 0.527 61.693 61.300 -0.224 0.000 1.455 37 I CB 0.363 38.289 38.000 -0.124 0.000 1.111 37 I HN 0.530 nan 8.210 nan 0.000 0.433 38 S N -1.527 114.015 115.700 -0.264 0.000 2.552 38 S HA 0.309 4.779 4.470 -0.000 0.000 0.272 38 S C -2.268 172.232 174.600 -0.167 0.000 1.150 38 S CA -1.051 57.050 58.200 -0.163 0.000 0.849 38 S CB 1.362 64.524 63.200 -0.064 0.000 1.113 38 S HN -0.254 nan 8.310 nan 0.000 0.458 39 P HA -0.196 nan 4.420 nan 0.000 0.224 39 P C 0.065 177.527 177.300 0.270 0.000 1.130 39 P CA 2.062 65.210 63.100 0.080 0.000 0.976 39 P CB 0.049 31.801 31.700 0.086 0.000 0.781 40 K N -1.242 119.285 120.400 0.211 0.000 2.570 40 K HA 0.254 4.574 4.320 -0.000 0.000 0.210 40 K C -0.018 176.767 176.600 0.308 0.000 1.048 40 K CA -0.040 56.426 56.287 0.298 0.000 1.167 40 K CB -0.005 32.604 32.500 0.181 0.000 0.892 40 K HN 0.240 nan 8.250 nan 0.000 0.480 41 I N 0.128 120.834 120.570 0.228 0.000 2.468 41 I HA 0.375 4.545 4.170 -0.000 0.000 0.285 41 I C -1.223 174.919 176.117 0.042 0.000 1.039 41 I CA -0.954 60.450 61.300 0.174 0.000 1.074 41 I CB 0.923 38.957 38.000 0.056 0.000 1.228 41 I HN -0.061 nan 8.210 nan 0.000 0.436 42 W N 4.776 126.112 121.300 0.061 0.000 2.864 42 W HA 0.670 5.330 4.660 -0.000 0.000 0.343 42 W C -0.503 176.062 176.519 0.077 0.000 1.109 42 W CA -0.498 56.888 57.345 0.067 0.000 1.192 42 W CB 1.691 31.192 29.460 0.068 0.000 1.426 42 W HN 0.350 nan 8.180 nan 0.000 0.529 43 C N 1.684 121.153 119.300 0.282 0.000 2.667 43 C HA 0.936 5.396 4.460 -0.000 0.000 0.323 43 C C -0.047 175.048 174.990 0.176 0.000 1.214 43 C CA -0.585 58.563 59.018 0.217 0.000 1.721 43 C CB 0.969 28.829 27.740 0.200 0.000 2.275 43 C HN 0.682 nan 8.230 nan 0.000 0.491 44 A N 1.297 124.201 122.820 0.140 0.000 2.319 44 A HA 0.759 5.078 4.320 -0.000 0.000 0.310 44 A C -0.160 177.487 177.584 0.105 0.000 1.152 44 A CA -0.166 51.921 52.037 0.083 0.000 0.783 44 A CB 0.619 19.669 19.000 0.084 0.000 1.184 44 A HN 1.200 nan 8.150 nan 0.000 0.474 45 G N 1.294 110.149 108.800 0.091 0.000 2.437 45 G HA2 0.654 4.614 3.960 -0.000 0.000 0.315 45 G HA3 0.654 4.614 3.960 -0.000 0.000 0.315 45 G C -0.110 174.864 174.900 0.124 0.000 1.210 45 G CA 0.321 45.515 45.100 0.157 0.000 0.943 45 G HN 1.263 nan 8.290 nan 0.000 0.471 46 A N 1.685 124.579 122.820 0.123 0.000 2.288 46 A HA 1.026 5.346 4.320 -0.000 0.000 0.328 46 A C 0.968 178.614 177.584 0.105 0.000 1.123 46 A CA 0.405 52.488 52.037 0.076 0.000 0.861 46 A CB 0.853 19.865 19.000 0.019 0.000 1.272 46 A HN 2.533 nan 8.150 nan 0.000 0.490 47 G N -0.628 108.194 108.800 0.036 0.000 2.542 47 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.235 47 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.235 47 G C 0.148 175.105 174.900 0.094 0.000 1.286 47 G CA -0.074 45.062 45.100 0.060 0.000 0.904 47 G HN 1.541 nan 8.290 nan 0.000 0.577 48 T N 2.255 116.883 114.554 0.123 0.000 2.761 48 T HA 0.397 4.747 4.350 -0.000 0.000 0.262 48 T C 1.911 176.661 174.700 0.083 0.000 0.968 48 T CA 1.280 63.436 62.100 0.093 0.000 1.235 48 T CB 0.244 69.169 68.868 0.094 0.000 0.925 48 T HN 1.800 nan 8.240 nan 0.000 0.545 49 A N 4.894 127.758 122.820 0.073 0.000 1.879 49 A HA -0.251 4.069 4.320 -0.000 0.000 0.222 49 A C 2.627 180.246 177.584 0.059 0.000 1.368 49 A CA 2.479 54.561 52.037 0.074 0.000 0.707 49 A CB -1.473 17.564 19.000 0.061 0.000 0.846 49 A HN 0.950 nan 8.150 nan 0.000 0.468 50 A N -1.143 121.699 122.820 0.037 0.000 1.892 50 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 50 A C 1.809 179.391 177.584 -0.004 0.000 1.188 50 A CA 2.389 54.433 52.037 0.012 0.000 0.631 50 A CB -0.942 18.063 19.000 0.008 0.000 0.822 50 A HN 0.591 nan 8.150 nan 0.000 0.447 51 D N -0.573 119.832 120.400 0.010 0.000 2.106 51 D HA -0.162 4.478 4.640 -0.000 0.000 0.191 51 D C 2.430 178.724 176.300 -0.010 0.000 0.997 51 D CA 2.527 56.526 54.000 -0.002 0.000 0.834 51 D CB -0.715 40.096 40.800 0.019 0.000 0.956 51 D HN 0.649 nan 8.370 nan 0.000 0.448 52 T N -1.057 113.513 114.554 0.026 0.000 2.737 52 T HA -0.180 4.170 4.350 -0.000 0.000 0.265 52 T C 1.867 176.506 174.700 -0.102 0.000 1.038 52 T CA 1.596 63.715 62.100 0.032 0.000 1.144 52 T CB -0.274 68.681 68.868 0.145 0.000 0.866 52 T HN -0.026 nan 8.240 nan 0.000 0.434 53 E N 1.909 122.023 120.200 -0.143 0.000 2.268 53 E HA 0.131 4.481 4.350 -0.000 0.000 0.195 53 E C 2.029 178.471 176.600 -0.264 0.000 0.995 53 E CA 1.115 57.286 56.400 -0.382 0.000 0.836 53 E CB -0.714 28.882 29.700 -0.174 0.000 0.763 53 E HN 0.687 nan 8.360 nan 0.000 0.491 54 A N -0.315 122.415 122.820 -0.151 0.000 1.997 54 A HA 0.083 4.403 4.320 -0.000 0.000 0.212 54 A C 2.287 179.790 177.584 -0.137 0.000 1.178 54 A CA 0.810 52.773 52.037 -0.123 0.000 0.698 54 A CB -0.404 18.549 19.000 -0.079 0.000 0.842 54 A HN 0.220 nan 8.150 nan 0.000 0.458 55 V N 0.775 120.611 119.914 -0.130 0.000 2.379 55 V HA -0.171 3.948 4.120 -0.000 0.000 0.245 55 V C 2.833 178.826 176.094 -0.170 0.000 1.044 55 V CA 3.091 65.301 62.300 -0.150 0.000 1.036 55 V CB -0.769 31.002 31.823 -0.085 0.000 0.664 55 V HN 0.774 nan 8.190 nan 0.000 0.453 56 T N -2.584 111.874 114.554 -0.161 0.000 2.684 56 T HA -0.281 4.069 4.350 -0.000 0.000 0.267 56 T C 1.916 176.514 174.700 -0.171 0.000 1.036 56 T CA 1.558 63.568 62.100 -0.150 0.000 1.148 56 T CB -0.557 68.212 68.868 -0.165 0.000 0.863 56 T HN 0.454 nan 8.240 nan 0.000 0.436 57 Q N 0.969 120.651 119.800 -0.197 0.000 2.012 57 Q HA -0.138 4.202 4.340 -0.000 0.000 0.211 57 Q C 2.394 178.310 176.000 -0.141 0.000 1.009 57 Q CA 1.874 57.580 55.803 -0.163 0.000 0.866 57 Q CB -1.149 27.500 28.738 -0.148 0.000 0.945 57 Q HN 0.560 nan 8.270 nan 0.000 0.414 58 L N 0.467 121.599 121.223 -0.151 0.000 1.941 58 L HA -0.233 4.107 4.340 -0.000 0.000 0.224 58 L C 2.286 179.065 176.870 -0.150 0.000 1.081 58 L CA 1.827 56.575 54.840 -0.154 0.000 0.784 58 L CB -1.110 40.822 42.059 -0.212 0.000 0.894 58 L HN 0.201 nan 8.230 nan 0.000 0.436 59 I N 0.672 121.135 120.570 -0.179 0.000 2.143 59 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 59 I C 2.534 178.583 176.117 -0.114 0.000 1.068 59 I CA 1.870 63.081 61.300 -0.148 0.000 1.326 59 I CB -1.615 36.299 38.000 -0.144 0.000 1.028 59 I HN 0.494 nan 8.210 nan 0.000 0.412 60 G N -0.240 108.489 108.800 -0.118 0.000 2.628 60 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.217 60 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.217 60 G C 1.773 176.620 174.900 -0.087 0.000 1.240 60 G CA 2.060 47.094 45.100 -0.110 0.000 0.792 60 G HN 0.531 nan 8.290 nan 0.000 0.593 61 S N 0.960 116.608 115.700 -0.087 0.000 2.389 61 S HA -0.306 4.164 4.470 -0.000 0.000 0.231 61 S C 2.026 176.598 174.600 -0.048 0.000 1.052 61 S CA 2.232 60.394 58.200 -0.065 0.000 1.053 61 S CB -0.889 62.271 63.200 -0.066 0.000 0.886 61 S HN 0.625 nan 8.310 nan 0.000 0.456 62 N N 0.841 119.508 118.700 -0.056 0.000 2.142 62 N HA 0.147 4.887 4.740 -0.000 0.000 0.186 62 N C 1.856 177.363 175.510 -0.004 0.000 1.023 62 N CA 1.399 54.427 53.050 -0.037 0.000 0.852 62 N CB -0.280 38.175 38.487 -0.054 0.000 0.998 62 N HN 0.386 nan 8.380 nan 0.000 0.424 63 I N 1.205 121.761 120.570 -0.024 0.000 2.286 63 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 63 I C 2.499 178.647 176.117 0.051 0.000 1.115 63 I CA 1.076 62.376 61.300 0.000 0.000 1.392 63 I CB -0.173 37.795 38.000 -0.052 0.000 1.065 63 I HN 0.303 nan 8.210 nan 0.000 0.418 64 E N 1.308 121.516 120.200 0.013 0.000 2.085 64 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 64 E C 2.347 178.974 176.600 0.045 0.000 0.994 64 E CA 1.201 57.613 56.400 0.019 0.000 0.801 64 E CB -0.038 29.657 29.700 -0.009 0.000 0.743 64 E HN 0.467 nan 8.360 nan 0.000 0.453 65 L N 0.436 121.681 121.223 0.037 0.000 2.141 65 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 65 L C 2.826 179.735 176.870 0.064 0.000 1.094 65 L CA 1.073 55.933 54.840 0.033 0.000 0.763 65 L CB -0.541 41.517 42.059 -0.002 0.000 0.908 65 L HN 0.379 nan 8.230 nan 0.000 0.437 66 H N -0.111 118.954 119.070 -0.008 0.000 2.276 66 H HA -0.156 4.400 4.556 -0.000 0.000 0.301 66 H C 2.458 177.837 175.328 0.086 0.000 1.073 66 H CA 2.010 58.068 56.048 0.015 0.000 1.311 66 H CB 0.034 29.792 29.762 -0.007 0.000 1.379 66 H HN 0.359 nan 8.280 nan 0.000 0.494 67 S N 0.993 116.839 115.700 0.245 0.000 2.359 67 S HA -0.187 4.283 4.470 -0.000 0.000 0.223 67 S C 2.555 177.204 174.600 0.082 0.000 1.039 67 S CA 1.597 59.896 58.200 0.164 0.000 1.042 67 S CB -1.146 62.131 63.200 0.128 0.000 0.915 67 S HN 0.450 nan 8.310 nan 0.000 0.439 68 L N -0.178 121.092 121.223 0.078 0.000 1.991 68 L HA -0.218 4.122 4.340 -0.000 0.000 0.221 68 L C 2.694 179.604 176.870 0.067 0.000 1.079 68 L CA 2.604 57.481 54.840 0.061 0.000 0.778 68 L CB -0.820 41.276 42.059 0.063 0.000 0.893 68 L HN 0.498 nan 8.230 nan 0.000 0.437 69 Y N 0.613 120.870 120.300 -0.071 0.000 2.224 69 Y HA -0.268 4.282 4.550 -0.000 0.000 0.289 69 Y C 2.779 178.607 175.900 -0.120 0.000 1.146 69 Y CA 2.009 60.051 58.100 -0.097 0.000 1.182 69 Y CB -0.246 38.140 38.460 -0.124 0.000 0.983 69 Y HN 0.314 nan 8.280 nan 0.000 0.524 70 T N -3.442 111.108 114.554 -0.008 0.000 3.081 70 T HA 0.105 4.455 4.350 -0.000 0.000 0.250 70 T C 0.834 175.498 174.700 -0.060 0.000 1.100 70 T CA 0.513 62.558 62.100 -0.091 0.000 1.038 70 T CB -0.567 68.249 68.868 -0.086 0.000 0.962 70 T HN 0.290 nan 8.240 nan 0.000 0.516 71 S N 0.872 116.553 115.700 -0.032 0.000 3.682 71 S HA -0.154 4.316 4.470 -0.000 0.000 0.354 71 S C -0.046 174.561 174.600 0.011 0.000 1.034 71 S CA 0.643 58.834 58.200 -0.014 0.000 1.084 71 S CB -1.431 61.744 63.200 -0.041 0.000 0.903 71 S HN 0.891 nan 8.310 nan 0.000 0.470 72 R N 0.077 120.601 120.500 0.039 0.000 2.707 72 R HA 0.501 4.841 4.340 -0.000 0.000 0.272 72 R C -1.051 175.294 176.300 0.075 0.000 1.011 72 R CA -1.154 54.979 56.100 0.055 0.000 0.893 72 R CB 0.754 31.091 30.300 0.062 0.000 1.233 72 R HN -0.001 nan 8.270 nan 0.000 0.464 73 E N 2.025 122.266 120.200 0.068 0.000 2.413 73 E HA 0.089 4.439 4.350 -0.000 0.000 0.263 73 E C -2.140 174.510 176.600 0.083 0.000 1.015 73 E CA -1.815 54.628 56.400 0.072 0.000 0.916 73 E CB 0.092 29.832 29.700 0.066 0.000 0.947 73 E HN 0.253 nan 8.360 nan 0.000 0.440 74 P HA -0.001 nan 4.420 nan 0.000 0.261 74 P C -0.143 177.189 177.300 0.053 0.000 1.203 74 P CA 0.244 63.380 63.100 0.060 0.000 0.767 74 P CB 0.454 32.178 31.700 0.039 0.000 0.785 75 R N 2.514 123.034 120.500 0.033 0.000 2.707 75 R HA 0.145 4.485 4.340 -0.000 0.000 0.270 75 R C 1.192 177.510 176.300 0.030 0.000 1.083 75 R CA -0.528 55.595 56.100 0.039 0.000 1.182 75 R CB -0.254 30.050 30.300 0.005 0.000 1.084 75 R HN 0.193 nan 8.270 nan 0.000 0.528 76 V N 1.163 121.113 119.914 0.061 0.000 2.992 76 V HA -0.115 4.005 4.120 -0.000 0.000 0.250 76 V C 2.087 178.196 176.094 0.025 0.000 1.090 76 V CA 1.227 63.585 62.300 0.097 0.000 1.101 76 V CB 0.027 31.996 31.823 0.244 0.000 0.743 76 V HN 0.646 nan 8.190 nan 0.000 0.468 77 V N -2.855 117.003 119.914 -0.093 0.000 2.809 77 V HA -0.109 4.011 4.120 -0.000 0.000 0.256 77 V C 2.181 178.158 176.094 -0.195 0.000 1.080 77 V CA 1.869 64.035 62.300 -0.224 0.000 1.102 77 V CB -0.700 30.971 31.823 -0.254 0.000 0.705 77 V HN 0.425 nan 8.190 nan 0.000 0.475 78 S N 1.564 117.178 115.700 -0.144 0.000 2.344 78 S HA -0.059 4.411 4.470 -0.000 0.000 0.217 78 S C 2.347 176.859 174.600 -0.148 0.000 1.033 78 S CA 1.764 59.864 58.200 -0.167 0.000 1.017 78 S CB -0.852 62.218 63.200 -0.216 0.000 0.941 78 S HN 0.901 nan 8.310 nan 0.000 0.430 79 A N 0.871 123.624 122.820 -0.111 0.000 2.009 79 A HA -0.173 4.147 4.320 -0.000 0.000 0.222 79 A C 2.121 179.654 177.584 -0.085 0.000 1.175 79 A CA 1.684 53.673 52.037 -0.081 0.000 0.651 79 A CB -0.675 18.307 19.000 -0.030 0.000 0.815 79 A HN 0.425 nan 8.150 nan 0.000 0.459 80 L N -1.667 119.478 121.223 -0.130 0.000 2.102 80 L HA -0.053 4.287 4.340 -0.000 0.000 0.202 80 L C 2.458 179.220 176.870 -0.179 0.000 1.076 80 L CA 1.990 56.715 54.840 -0.192 0.000 0.761 80 L CB -0.428 41.368 42.059 -0.438 0.000 0.921 80 L HN 0.291 nan 8.230 nan 0.000 0.444 81 Q N -0.734 118.954 119.800 -0.187 0.000 2.096 81 Q HA -0.229 4.110 4.340 -0.000 0.000 0.204 81 Q C 2.174 178.118 176.000 -0.093 0.000 0.982 81 Q CA 2.256 57.971 55.803 -0.146 0.000 0.850 81 Q CB -0.349 28.306 28.738 -0.139 0.000 0.901 81 Q HN 0.460 nan 8.270 nan 0.000 0.422 82 M N -0.802 118.744 119.600 -0.091 0.000 2.126 82 M HA -0.200 4.280 4.480 -0.000 0.000 0.259 82 M C 1.902 178.189 176.300 -0.021 0.000 1.073 82 M CA 1.518 56.782 55.300 -0.060 0.000 1.103 82 M CB -0.512 32.035 32.600 -0.088 0.000 1.284 82 M HN 0.187 nan 8.290 nan 0.000 0.420 83 L N -0.119 121.081 121.223 -0.039 0.000 1.978 83 L HA -0.305 4.035 4.340 -0.000 0.000 0.218 83 L C 2.297 179.199 176.870 0.053 0.000 1.075 83 L CA 2.158 56.997 54.840 -0.002 0.000 0.767 83 L CB -1.281 40.769 42.059 -0.014 0.000 0.890 83 L HN 0.384 nan 8.230 nan 0.000 0.434 84 K N -0.169 120.234 120.400 0.005 0.000 2.442 84 K HA -0.200 4.120 4.320 -0.000 0.000 0.198 84 K C 1.938 178.567 176.600 0.049 0.000 1.042 84 K CA 1.222 57.515 56.287 0.009 0.000 0.958 84 K CB -0.157 32.301 32.500 -0.069 0.000 0.766 84 K HN 0.266 nan 8.250 nan 0.000 0.474 85 Q N -0.157 119.681 119.800 0.064 0.000 2.163 85 Q HA -0.114 4.226 4.340 -0.000 0.000 0.198 85 Q C 1.857 177.975 176.000 0.196 0.000 0.954 85 Q CA 1.230 57.093 55.803 0.100 0.000 0.851 85 Q CB -0.033 28.738 28.738 0.055 0.000 0.928 85 Q HN 0.686 nan 8.270 nan 0.000 0.459 86 H N -0.629 118.495 119.070 0.090 0.000 2.317 86 H HA -0.019 4.537 4.556 -0.000 0.000 0.304 86 H C 1.643 177.076 175.328 0.175 0.000 1.067 86 H CA 1.328 57.453 56.048 0.128 0.000 1.352 86 H CB -0.061 29.732 29.762 0.052 0.000 1.398 86 H HN 0.168 nan 8.280 nan 0.000 0.510 87 L N -0.126 121.216 121.223 0.199 0.000 2.081 87 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 87 L C 2.275 179.223 176.870 0.129 0.000 1.080 87 L CA 1.614 56.517 54.840 0.105 0.000 0.754 87 L CB -1.166 40.946 42.059 0.088 0.000 0.893 87 L HN 0.365 nan 8.230 nan 0.000 0.433 88 F N 0.984 120.927 119.950 -0.012 0.000 2.113 88 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 88 F C 2.615 178.380 175.800 -0.058 0.000 1.103 88 F CA 1.514 59.490 58.000 -0.041 0.000 1.248 88 F CB -0.323 38.659 39.000 -0.030 0.000 0.999 88 F HN -0.041 nan 8.300 nan 0.000 0.475 89 K N -0.698 119.690 120.400 -0.020 0.000 2.173 89 K HA -0.252 4.068 4.320 -0.000 0.000 0.207 89 K C 0.861 177.227 176.600 -0.390 0.000 1.046 89 K CA 1.764 57.912 56.287 -0.231 0.000 0.929 89 K CB -0.463 31.938 32.500 -0.164 0.000 0.720 89 K HN 0.383 nan 8.250 nan 0.000 0.453 90 Y N 1.283 121.421 120.300 -0.270 0.000 2.718 90 Y HA 0.111 4.661 4.550 -0.000 0.000 0.322 90 Y C -0.078 175.655 175.900 -0.278 0.000 1.122 90 Y CA -0.650 57.321 58.100 -0.214 0.000 1.348 90 Y CB 0.344 38.694 38.460 -0.185 0.000 1.174 90 Y HN 0.009 nan 8.280 nan 0.000 0.523 91 Q N 0.692 120.297 119.800 -0.324 0.000 2.325 91 Q HA -0.264 4.076 4.340 -0.000 0.000 0.346 91 Q C 1.458 176.967 176.000 -0.819 0.000 1.253 91 Q CA 1.345 56.839 55.803 -0.516 0.000 1.050 91 Q CB -1.715 26.781 28.738 -0.403 0.000 1.291 91 Q HN 0.938 nan 8.270 nan 0.000 0.431 92 G N -0.339 108.032 108.800 -0.715 0.000 2.155 92 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.257 92 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.257 92 G C 0.402 175.078 174.900 -0.373 0.000 0.983 92 G CA 0.446 45.119 45.100 -0.711 0.000 0.676 92 G HN 0.624 nan 8.290 nan 0.000 0.528 93 H N -0.368 118.642 119.070 -0.100 0.000 2.533 93 H HA 0.208 4.764 4.556 -0.000 0.000 0.271 93 H C 1.722 177.032 175.328 -0.030 0.000 1.000 93 H CA 0.995 57.028 56.048 -0.025 0.000 1.149 93 H CB 0.108 29.876 29.762 0.009 0.000 1.375 93 H HN 0.776 nan 8.280 nan 0.000 0.582 94 I N -2.369 118.204 120.570 0.004 0.000 2.905 94 I HA 0.406 4.576 4.170 -0.000 0.000 0.297 94 I C 0.630 176.731 176.117 -0.026 0.000 1.358 94 I CA -1.019 60.254 61.300 -0.045 0.000 0.975 94 I CB 0.575 38.471 38.000 -0.173 0.000 1.857 94 I HN -0.162 nan 8.210 nan 0.000 0.612 95 G N 3.576 112.397 108.800 0.036 0.000 2.513 95 G HA2 0.303 4.263 3.960 -0.000 0.000 0.290 95 G HA3 0.303 4.263 3.960 -0.000 0.000 0.290 95 G C 0.216 175.193 174.900 0.127 0.000 0.708 95 G CA 0.306 45.465 45.100 0.098 0.000 2.012 95 G HN 0.849 nan 8.290 nan 0.000 0.493 96 A N 2.964 125.784 122.820 0.000 0.000 2.410 96 A HA 0.678 4.998 4.320 -0.000 0.000 0.289 96 A C -1.043 176.535 177.584 -0.009 0.000 1.200 96 A CA -0.702 51.382 52.037 0.079 0.000 0.751 96 A CB 0.973 19.999 19.000 0.044 0.000 1.161 96 A HN 0.469 nan 8.150 nan 0.000 0.459 97 Y N 2.388 122.711 120.300 0.039 0.000 2.387 97 Y HA 0.725 5.275 4.550 -0.000 0.000 0.330 97 Y C 0.083 176.009 175.900 0.043 0.000 1.133 97 Y CA -1.030 57.082 58.100 0.019 0.000 1.152 97 Y CB 1.630 40.047 38.460 -0.073 0.000 1.215 97 Y HN 0.686 nan 8.280 nan 0.000 0.466 98 L N 0.498 121.841 121.223 0.201 0.000 2.892 98 L HA 0.619 4.959 4.340 -0.000 0.000 0.269 98 L C -1.500 175.461 176.870 0.151 0.000 1.058 98 L CA -1.638 53.300 54.840 0.163 0.000 0.923 98 L CB 1.111 43.262 42.059 0.154 0.000 1.518 98 L HN 0.471 nan 8.230 nan 0.000 0.402 99 I N 1.518 122.171 120.570 0.137 0.000 2.411 99 I HA 0.567 4.737 4.170 -0.000 0.000 0.284 99 I C -0.642 175.561 176.117 0.145 0.000 1.012 99 I CA -0.959 60.419 61.300 0.130 0.000 1.119 99 I CB 1.923 39.983 38.000 0.100 0.000 1.261 99 I HN 0.518 nan 8.210 nan 0.000 0.448 100 V N 6.973 126.988 119.914 0.169 0.000 2.481 100 V HA 0.892 5.012 4.120 -0.000 0.000 0.286 100 V C -0.144 176.052 176.094 0.171 0.000 1.042 100 V CA 0.049 62.461 62.300 0.186 0.000 0.928 100 V CB 1.397 33.345 31.823 0.209 0.000 0.986 100 V HN 0.813 nan 8.190 nan 0.000 0.462 101 A N 4.375 127.294 122.820 0.165 0.000 2.539 101 A HA 1.054 5.374 4.320 -0.000 0.000 0.296 101 A C -0.120 177.563 177.584 0.165 0.000 1.073 101 A CA -0.017 52.087 52.037 0.112 0.000 0.700 101 A CB 1.887 20.933 19.000 0.078 0.000 1.296 101 A HN 2.077 nan 8.150 nan 0.000 0.405 102 G N -1.296 107.575 108.800 0.119 0.000 2.321 102 G HA2 0.669 4.629 3.960 -0.000 0.000 0.296 102 G HA3 0.669 4.629 3.960 -0.000 0.000 0.296 102 G C -1.289 173.668 174.900 0.094 0.000 1.287 102 G CA 0.373 45.563 45.100 0.150 0.000 0.846 102 G HN 2.181 nan 8.290 nan 0.000 0.508 103 V N -1.365 118.613 119.914 0.107 0.000 2.668 103 V HA 0.821 4.941 4.120 -0.000 0.000 0.304 103 V C -1.247 174.909 176.094 0.103 0.000 1.071 103 V CA -0.621 61.718 62.300 0.066 0.000 0.894 103 V CB 1.337 33.165 31.823 0.008 0.000 1.008 103 V HN 1.168 nan 8.190 nan 0.000 0.425 104 D N 3.791 124.266 120.400 0.126 0.000 2.450 104 D HA 0.668 5.307 4.640 -0.000 0.000 0.238 104 D C -2.876 173.480 176.300 0.093 0.000 1.020 104 D CA -2.394 51.677 54.000 0.119 0.000 1.010 104 D CB 1.561 42.450 40.800 0.149 0.000 1.342 104 D HN 0.331 nan 8.370 nan 0.000 0.530 105 P HA 0.108 nan 4.420 nan 0.000 0.290 105 P C -0.332 177.010 177.300 0.070 0.000 1.584 105 P CA 0.523 63.662 63.100 0.064 0.000 0.813 105 P CB -0.390 31.345 31.700 0.058 0.000 1.775 106 T N -4.630 109.976 114.554 0.086 0.000 4.048 106 T HA 0.500 4.850 4.350 -0.000 0.000 0.321 106 T C 0.402 175.148 174.700 0.075 0.000 0.890 106 T CA -0.079 62.081 62.100 0.100 0.000 0.950 106 T CB -0.254 68.702 68.868 0.146 0.000 1.150 106 T HN 0.334 nan 8.240 nan 0.000 0.557 107 G N 1.715 110.511 108.800 -0.007 0.000 2.422 107 G HA2 0.306 4.266 3.960 -0.000 0.000 0.607 107 G HA3 0.306 4.266 3.960 -0.000 0.000 0.607 107 G C -0.622 174.096 174.900 -0.302 0.000 1.270 107 G CA -0.381 44.630 45.100 -0.149 0.000 0.992 107 G HN 1.393 nan 8.290 nan 0.000 0.499 108 S N -0.128 115.308 115.700 -0.440 0.000 2.509 108 S HA 0.865 5.335 4.470 -0.000 0.000 0.297 108 S C -0.486 173.688 174.600 -0.710 0.000 1.118 108 S CA -0.650 57.295 58.200 -0.425 0.000 1.074 108 S CB 1.845 64.868 63.200 -0.295 0.000 1.038 108 S HN 0.935 nan 8.310 nan 0.000 0.498 109 H N 0.768 119.749 119.070 -0.148 0.000 2.865 109 H HA 0.719 5.275 4.556 -0.000 0.000 0.372 109 H C -1.366 173.698 175.328 -0.440 0.000 1.173 109 H CA -0.820 55.034 56.048 -0.323 0.000 1.147 109 H CB 1.879 31.504 29.762 -0.229 0.000 1.805 109 H HN 0.646 nan 8.280 nan 0.000 0.553 110 L N 2.074 122.892 121.223 -0.675 0.000 2.516 110 L HA 0.467 4.807 4.340 -0.000 0.000 0.267 110 L C -1.992 174.401 176.870 -0.795 0.000 0.957 110 L CA -0.292 54.230 54.840 -0.529 0.000 0.860 110 L CB 1.019 42.911 42.059 -0.278 0.000 1.265 110 L HN 0.361 nan 8.230 nan 0.000 0.403 111 F N 1.454 121.409 119.950 0.009 0.000 2.640 111 F HA 0.832 5.359 4.527 -0.000 0.000 0.324 111 F C -0.127 175.681 175.800 0.013 0.000 1.077 111 F CA -0.589 57.404 58.000 -0.011 0.000 0.965 111 F CB 2.457 41.447 39.000 -0.017 0.000 1.351 111 F HN 0.408 nan 8.300 nan 0.000 0.487 112 S N 1.103 116.946 115.700 0.239 0.000 2.776 112 S HA 0.739 5.209 4.470 -0.000 0.000 0.284 112 S C -1.290 173.424 174.600 0.190 0.000 1.160 112 S CA -0.631 57.679 58.200 0.184 0.000 1.051 112 S CB 0.172 63.463 63.200 0.152 0.000 1.037 112 S HN 0.521 nan 8.310 nan 0.000 0.485 113 I N 3.995 124.673 120.570 0.180 0.000 2.359 113 I HA 0.446 4.616 4.170 -0.000 0.000 0.294 113 I C 0.829 177.084 176.117 0.230 0.000 0.987 113 I CA -0.800 60.587 61.300 0.145 0.000 1.225 113 I CB 0.976 39.019 38.000 0.071 0.000 1.366 113 I HN 0.659 nan 8.210 nan 0.000 0.466 114 H N 2.812 121.876 119.070 -0.011 0.000 2.497 114 H HA 0.315 4.871 4.556 -0.000 0.000 0.348 114 H C 1.028 176.143 175.328 -0.356 0.000 1.335 114 H CA -0.443 55.547 56.048 -0.098 0.000 1.395 114 H CB 1.489 31.261 29.762 0.017 0.000 1.658 114 H HN 0.780 nan 8.280 nan 0.000 0.613 115 A N 0.295 122.655 122.820 -0.766 0.000 1.865 115 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 115 A C 1.625 179.185 177.584 -0.039 0.000 1.191 115 A CA 1.493 53.208 52.037 -0.538 0.000 0.623 115 A CB -1.069 17.559 19.000 -0.621 0.000 0.826 115 A HN 0.768 nan 8.150 nan 0.000 0.444 116 H N -1.304 117.709 119.070 -0.096 0.000 2.567 116 H HA 0.144 4.700 4.556 -0.000 0.000 0.276 116 H C 1.563 176.989 175.328 0.163 0.000 1.016 116 H CA 0.305 56.379 56.048 0.043 0.000 1.186 116 H CB 0.026 29.831 29.762 0.072 0.000 1.351 116 H HN 0.734 nan 8.280 nan 0.000 0.605 117 G N 0.979 109.878 108.800 0.165 0.000 2.184 117 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.206 117 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.206 117 G C 0.370 175.246 174.900 -0.041 0.000 0.995 117 G CA 0.293 45.442 45.100 0.082 0.000 0.651 117 G HN 0.436 nan 8.290 nan 0.000 0.511 118 S N 0.830 116.517 115.700 -0.021 0.000 2.548 118 S HA 0.662 5.132 4.470 -0.000 0.000 0.277 118 S C 0.476 175.011 174.600 -0.109 0.000 1.315 118 S CA 1.175 59.309 58.200 -0.110 0.000 1.050 118 S CB 0.940 64.048 63.200 -0.152 0.000 0.918 118 S HN 1.559 nan 8.310 nan 0.000 0.497 119 T N 1.703 116.180 114.554 -0.127 0.000 2.900 119 T HA 0.680 5.030 4.350 -0.000 0.000 0.295 119 T C -1.586 173.065 174.700 -0.082 0.000 1.044 119 T CA -0.933 61.116 62.100 -0.085 0.000 0.995 119 T CB 1.709 70.509 68.868 -0.115 0.000 1.072 119 T HN 0.577 nan 8.240 nan 0.000 0.473 120 D N 0.407 120.796 120.400 -0.018 0.000 2.552 120 D HA 0.652 5.292 4.640 -0.000 0.000 0.239 120 D C -1.165 175.175 176.300 0.068 0.000 1.139 120 D CA -0.472 53.520 54.000 -0.013 0.000 0.914 120 D CB 2.669 43.433 40.800 -0.060 0.000 1.461 120 D HN 0.577 nan 8.370 nan 0.000 0.462 121 V N -0.832 119.094 119.914 0.021 0.000 3.007 121 V HA 0.903 5.023 4.120 -0.000 0.000 0.311 121 V C -0.543 175.455 176.094 -0.160 0.000 1.120 121 V CA 0.019 62.314 62.300 -0.009 0.000 0.980 121 V CB 1.787 33.663 31.823 0.088 0.000 1.033 121 V HN 0.816 nan 8.190 nan 0.000 0.429 122 G N 3.165 111.799 108.800 -0.278 0.000 2.494 122 G HA2 0.340 4.300 3.960 -0.000 0.000 0.308 122 G HA3 0.340 4.300 3.960 -0.000 0.000 0.308 122 G C -1.219 173.400 174.900 -0.468 0.000 1.263 122 G CA 0.034 44.904 45.100 -0.384 0.000 0.840 122 G HN 0.611 nan 8.290 nan 0.000 0.479 123 Y N -0.316 119.831 120.300 -0.256 0.000 2.481 123 Y HA 0.352 4.902 4.550 -0.000 0.000 0.258 123 Y C 0.149 176.050 175.900 0.001 0.000 1.103 123 Y CA 0.180 58.242 58.100 -0.062 0.000 1.287 123 Y CB 0.547 39.065 38.460 0.096 0.000 1.108 123 Y HN 0.482 nan 8.280 nan 0.000 0.529 124 Y N -1.693 118.502 120.300 -0.175 0.000 2.399 124 Y HA 0.703 5.253 4.550 -0.000 0.000 0.327 124 Y C -1.809 174.013 175.900 -0.130 0.000 1.111 124 Y CA -2.498 55.502 58.100 -0.165 0.000 1.047 124 Y CB 0.367 38.647 38.460 -0.300 0.000 1.259 124 Y HN -0.222 nan 8.280 nan 0.000 0.434 125 L N 3.105 124.298 121.223 -0.050 0.000 2.371 125 L HA 0.846 5.186 4.340 -0.000 0.000 0.262 125 L C -0.492 176.387 176.870 0.016 0.000 1.006 125 L CA -1.089 53.714 54.840 -0.062 0.000 0.818 125 L CB 2.582 44.614 42.059 -0.045 0.000 1.354 125 L HN 0.787 nan 8.230 nan 0.000 0.415 126 S N 2.387 118.096 115.700 0.014 0.000 2.614 126 S HA 0.781 5.251 4.470 -0.000 0.000 0.288 126 S C -1.384 173.224 174.600 0.014 0.000 1.137 126 S CA -0.446 57.770 58.200 0.027 0.000 0.992 126 S CB 0.987 64.207 63.200 0.032 0.000 1.026 126 S HN 0.536 nan 8.310 nan 0.000 0.486 127 L N 4.280 125.509 121.223 0.010 0.000 2.438 127 L HA 0.828 5.168 4.340 -0.000 0.000 0.270 127 L C 0.286 177.133 176.870 -0.039 0.000 0.972 127 L CA -0.116 54.711 54.840 -0.022 0.000 0.831 127 L CB 1.800 43.865 42.059 0.010 0.000 1.273 127 L HN 1.054 nan 8.230 nan 0.000 0.405 128 G N 0.613 109.360 108.800 -0.089 0.000 2.357 128 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.289 128 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.289 128 G C 0.141 174.995 174.900 -0.078 0.000 1.302 128 G CA 0.076 45.126 45.100 -0.082 0.000 0.936 128 G HN 0.506 nan 8.290 nan 0.000 0.513 129 S N -1.154 114.514 115.700 -0.054 0.000 2.368 129 S HA 0.121 4.591 4.470 -0.000 0.000 0.225 129 S C 1.732 176.320 174.600 -0.020 0.000 1.030 129 S CA 2.431 60.608 58.200 -0.040 0.000 0.999 129 S CB -0.569 62.618 63.200 -0.021 0.000 0.844 129 S HN 2.018 nan 8.310 nan 0.000 0.459 130 G N 0.221 109.017 108.800 -0.005 0.000 4.403 130 G HA2 0.475 4.435 3.960 -0.000 0.000 0.297 130 G HA3 0.475 4.435 3.960 -0.000 0.000 0.297 130 G C 0.458 175.363 174.900 0.008 0.000 1.325 130 G CA -0.250 44.855 45.100 0.009 0.000 1.378 130 G HN 0.395 nan 8.290 nan 0.000 0.595 131 S N 0.423 116.120 115.700 -0.005 0.000 2.458 131 S HA 0.096 4.566 4.470 -0.000 0.000 0.223 131 S C 2.170 176.774 174.600 0.007 0.000 1.019 131 S CA -0.002 58.197 58.200 -0.002 0.000 0.937 131 S CB 0.025 63.213 63.200 -0.020 0.000 0.788 131 S HN 0.435 nan 8.310 nan 0.000 0.511 132 L N 0.809 122.035 121.223 0.004 0.000 2.341 132 L HA 0.118 4.458 4.340 -0.000 0.000 0.214 132 L C 2.512 179.389 176.870 0.012 0.000 1.115 132 L CA 0.824 55.669 54.840 0.008 0.000 0.820 132 L CB -0.856 41.205 42.059 0.004 0.000 0.944 132 L HN 0.287 nan 8.230 nan 0.000 0.452 133 A N 0.825 123.654 122.820 0.015 0.000 1.835 133 A HA 0.043 4.363 4.320 -0.000 0.000 0.213 133 A C 2.237 179.830 177.584 0.016 0.000 1.210 133 A CA 1.154 53.202 52.037 0.018 0.000 0.605 133 A CB -0.614 18.404 19.000 0.030 0.000 0.860 133 A HN 0.295 nan 8.150 nan 0.000 0.447 134 A N -1.887 120.947 122.820 0.023 0.000 2.250 134 A HA 0.277 4.596 4.320 -0.000 0.000 0.208 134 A C 1.372 178.978 177.584 0.036 0.000 1.254 134 A CA 1.316 53.370 52.037 0.028 0.000 0.858 134 A CB -0.526 18.496 19.000 0.036 0.000 0.820 134 A HN 0.450 nan 8.150 nan 0.000 0.484 135 M N -1.848 117.769 119.600 0.030 0.000 2.416 135 M HA 0.506 4.986 4.480 -0.000 0.000 0.337 135 M C 1.001 177.318 176.300 0.029 0.000 1.074 135 M CA 0.544 55.872 55.300 0.046 0.000 0.968 135 M CB 0.277 32.903 32.600 0.042 0.000 1.472 135 M HN 0.252 nan 8.290 nan 0.000 0.539 136 A N -1.353 121.467 122.820 -0.001 0.000 2.287 136 A HA 0.370 4.690 4.320 -0.000 0.000 0.214 136 A C 1.039 178.572 177.584 -0.086 0.000 1.228 136 A CA 0.248 52.267 52.037 -0.031 0.000 0.939 136 A CB 0.385 19.369 19.000 -0.028 0.000 0.992 136 A HN 0.177 nan 8.150 nan 0.000 0.502 137 V N 0.194 120.070 119.914 -0.064 0.000 3.596 137 V HA 0.222 4.341 4.120 -0.000 0.000 0.289 137 V C 1.389 177.453 176.094 -0.050 0.000 1.336 137 V CA 0.738 62.981 62.300 -0.093 0.000 1.137 137 V CB -0.105 31.706 31.823 -0.020 0.000 0.966 137 V HN 0.529 nan 8.190 nan 0.000 0.428 138 L N -1.364 119.841 121.223 -0.031 0.000 2.854 138 L HA 0.316 4.656 4.340 -0.000 0.000 0.249 138 L C 1.617 178.445 176.870 -0.069 0.000 1.091 138 L CA 0.255 55.074 54.840 -0.035 0.000 0.935 138 L CB 0.480 42.565 42.059 0.042 0.000 1.367 138 L HN 0.164 nan 8.230 nan 0.000 0.524 139 E N 0.292 120.491 120.200 -0.002 0.000 2.437 139 E HA 0.062 4.412 4.350 -0.000 0.000 0.189 139 E C 1.255 177.858 176.600 0.005 0.000 1.054 139 E CA 0.511 56.935 56.400 0.040 0.000 0.874 139 E CB 0.625 30.367 29.700 0.070 0.000 1.011 139 E HN 0.464 nan 8.360 nan 0.000 0.474 140 S N -0.682 114.979 115.700 -0.065 0.000 3.148 140 S HA 0.034 4.504 4.470 -0.000 0.000 0.246 140 S C 1.183 175.767 174.600 -0.027 0.000 1.041 140 S CA -0.237 57.887 58.200 -0.126 0.000 0.813 140 S CB -0.197 62.786 63.200 -0.361 0.000 0.813 140 S HN 0.167 nan 8.310 nan 0.000 0.546 141 H N 0.142 119.223 119.070 0.019 0.000 2.704 141 H HA 0.424 4.980 4.556 -0.000 0.000 0.315 141 H C -1.328 174.011 175.328 0.018 0.000 1.117 141 H CA -0.831 55.217 56.048 0.000 0.000 1.129 141 H CB -0.754 29.002 29.762 -0.010 0.000 1.439 141 H HN 0.499 nan 8.280 nan 0.000 0.528 142 W N 2.643 123.894 121.300 -0.082 0.000 2.606 142 W HA 0.419 5.079 4.660 -0.000 0.000 0.332 142 W C -0.771 175.670 176.519 -0.131 0.000 1.052 142 W CA -0.988 56.245 57.345 -0.188 0.000 1.223 142 W CB 1.111 30.293 29.460 -0.463 0.000 1.383 142 W HN 0.057 nan 8.180 nan 0.000 0.524 143 K N 3.671 123.315 120.400 -1.260 0.000 2.527 143 K HA 0.470 4.790 4.320 -0.000 0.000 0.260 143 K C -1.137 174.499 176.600 -1.606 0.000 0.937 143 K CA -1.137 54.481 56.287 -1.114 0.000 0.826 143 K CB 1.912 34.089 32.500 -0.538 0.000 1.359 143 K HN 0.477 nan 8.250 nan 0.000 0.434 144 Q N 1.551 120.654 119.800 -1.162 0.000 2.392 144 Q HA 0.087 4.427 4.340 -0.000 0.000 0.262 144 Q C -1.043 174.676 176.000 -0.469 0.000 1.003 144 Q CA 0.776 56.105 55.803 -0.789 0.000 0.888 144 Q CB 0.414 28.901 28.738 -0.420 0.000 1.260 144 Q HN 0.591 nan 8.270 nan 0.000 0.435 145 D N 1.616 121.839 120.400 -0.296 0.000 5.167 145 D HA -0.142 4.498 4.640 -0.000 0.000 0.237 145 D C -1.794 174.409 176.300 -0.161 0.000 1.278 145 D CA 0.894 54.802 54.000 -0.153 0.000 1.266 145 D CB -0.493 40.230 40.800 -0.128 0.000 0.704 145 D HN 0.411 nan 8.370 nan 0.000 0.350 146 L N 1.497 122.681 121.223 -0.066 0.000 2.431 146 L HA 0.503 4.843 4.340 -0.000 0.000 0.266 146 L C 1.088 177.906 176.870 -0.087 0.000 0.978 146 L CA -0.931 53.856 54.840 -0.088 0.000 0.822 146 L CB 1.663 43.681 42.059 -0.068 0.000 1.310 146 L HN 0.409 nan 8.230 nan 0.000 0.409 147 T N -1.978 112.489 114.554 -0.145 0.000 2.716 147 T HA 0.017 4.367 4.350 -0.000 0.000 0.335 147 T C 1.124 175.573 174.700 -0.419 0.000 1.081 147 T CA 0.367 62.336 62.100 -0.219 0.000 1.073 147 T CB 0.697 69.460 68.868 -0.175 0.000 0.993 147 T HN 0.814 nan 8.240 nan 0.000 0.547 148 K N 0.458 120.492 120.400 -0.611 0.000 2.026 148 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 148 K C 2.102 178.419 176.600 -0.472 0.000 1.048 148 K CA 1.744 57.459 56.287 -0.952 0.000 0.929 148 K CB -0.276 31.787 32.500 -0.729 0.000 0.713 148 K HN 0.709 nan 8.250 nan 0.000 0.439 149 E N 0.978 121.007 120.200 -0.285 0.000 2.153 149 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 149 E C 1.824 178.344 176.600 -0.133 0.000 0.988 149 E CA 1.423 57.724 56.400 -0.165 0.000 0.811 149 E CB 0.002 29.636 29.700 -0.111 0.000 0.746 149 E HN 0.432 nan 8.360 nan 0.000 0.466 150 E N 0.233 120.344 120.200 -0.148 0.000 2.028 150 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 150 E C 2.126 178.684 176.600 -0.070 0.000 0.988 150 E CA 0.915 57.253 56.400 -0.104 0.000 0.799 150 E CB -0.195 29.438 29.700 -0.112 0.000 0.755 150 E HN 0.279 nan 8.360 nan 0.000 0.447 151 A N 1.455 124.232 122.820 -0.073 0.000 1.892 151 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 151 A C 2.199 179.785 177.584 0.002 0.000 1.188 151 A CA 1.433 53.493 52.037 0.038 0.000 0.631 151 A CB -0.794 18.309 19.000 0.173 0.000 0.822 151 A HN 0.170 nan 8.150 nan 0.000 0.447 152 I N -0.738 119.782 120.570 -0.083 0.000 2.226 152 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 152 I C 2.597 178.634 176.117 -0.133 0.000 1.100 152 I CA 1.623 62.830 61.300 -0.153 0.000 1.374 152 I CB -0.328 37.535 38.000 -0.227 0.000 1.057 152 I HN 0.265 nan 8.210 nan 0.000 0.413 153 K N 1.174 121.536 120.400 -0.063 0.000 2.097 153 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 153 K C 2.144 178.747 176.600 0.005 0.000 1.049 153 K CA 1.542 57.826 56.287 -0.005 0.000 0.933 153 K CB -0.351 32.144 32.500 -0.009 0.000 0.717 153 K HN 0.175 nan 8.250 nan 0.000 0.442 154 L N 0.887 122.115 121.223 0.009 0.000 2.044 154 L HA -0.003 4.337 4.340 -0.000 0.000 0.205 154 L C 2.288 179.188 176.870 0.049 0.000 1.075 154 L CA 2.059 56.927 54.840 0.047 0.000 0.747 154 L CB -0.902 41.205 42.059 0.081 0.000 0.903 154 L HN 0.148 nan 8.230 nan 0.000 0.435 155 A N -0.788 122.052 122.820 0.033 0.000 1.908 155 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 155 A C 2.402 179.991 177.584 0.007 0.000 1.181 155 A CA 2.123 54.175 52.037 0.026 0.000 0.627 155 A CB -1.110 17.895 19.000 0.008 0.000 0.818 155 A HN 0.654 nan 8.150 nan 0.000 0.445 156 S N -0.947 114.741 115.700 -0.019 0.000 2.522 156 S HA -0.035 4.435 4.470 -0.000 0.000 0.227 156 S C 0.821 175.457 174.600 0.059 0.000 0.986 156 S CA 1.146 59.357 58.200 0.019 0.000 0.929 156 S CB -0.235 62.986 63.200 0.036 0.000 0.769 156 S HN 0.442 nan 8.310 nan 0.000 0.529 157 D N 1.026 121.453 120.400 0.045 0.000 2.349 157 D HA 0.473 5.113 4.640 -0.000 0.000 0.214 157 D C 1.692 178.009 176.300 0.028 0.000 1.063 157 D CA 0.607 54.626 54.000 0.033 0.000 0.847 157 D CB 0.326 41.147 40.800 0.035 0.000 0.933 157 D HN 0.500 nan 8.370 nan 0.000 0.513 158 A N 0.309 123.152 122.820 0.038 0.000 1.887 158 A HA 0.032 4.352 4.320 -0.000 0.000 0.210 158 A C 1.920 179.526 177.584 0.037 0.000 1.221 158 A CA 0.192 52.251 52.037 0.037 0.000 0.635 158 A CB -0.214 18.815 19.000 0.049 0.000 0.881 158 A HN 0.060 nan 8.150 nan 0.000 0.456 159 I N 0.756 121.352 120.570 0.043 0.000 2.151 159 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 159 I C 2.547 178.703 176.117 0.066 0.000 1.080 159 I CA 1.688 63.020 61.300 0.053 0.000 1.339 159 I CB -1.605 36.428 38.000 0.055 0.000 1.039 159 I HN 0.477 nan 8.210 nan 0.000 0.409 160 Q N 0.174 120.006 119.800 0.054 0.000 2.135 160 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 160 Q C 2.280 178.292 176.000 0.021 0.000 0.981 160 Q CA 1.780 57.611 55.803 0.046 0.000 0.856 160 Q CB -0.183 28.540 28.738 -0.025 0.000 0.902 160 Q HN 0.580 nan 8.270 nan 0.000 0.425 161 A N 0.295 123.113 122.820 -0.003 0.000 2.121 161 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 161 A C 2.011 179.634 177.584 0.064 0.000 1.154 161 A CA 1.314 53.350 52.037 -0.000 0.000 0.679 161 A CB -0.454 18.540 19.000 -0.011 0.000 0.795 161 A HN 0.461 nan 8.150 nan 0.000 0.458 162 G N 0.108 108.955 108.800 0.077 0.000 2.447 162 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.211 162 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.211 162 G C 1.482 176.457 174.900 0.125 0.000 1.184 162 G CA 0.738 45.888 45.100 0.083 0.000 0.813 162 G HN 0.393 nan 8.290 nan 0.000 0.540 163 I N -0.272 120.394 120.570 0.161 0.000 2.074 163 I HA -0.287 3.883 4.170 -0.000 0.000 0.238 163 I C 2.650 178.917 176.117 0.251 0.000 1.037 163 I CA 1.646 63.067 61.300 0.202 0.000 1.301 163 I CB -0.392 37.770 38.000 0.271 0.000 1.016 163 I HN 0.223 nan 8.210 nan 0.000 0.400 164 W N 1.150 122.459 121.300 0.014 0.000 2.355 164 W HA -0.158 4.502 4.660 -0.000 0.000 0.309 164 W C 2.385 178.910 176.519 0.009 0.000 1.206 164 W CA 1.118 58.470 57.345 0.012 0.000 1.284 164 W CB -1.067 28.401 29.460 0.013 0.000 1.145 164 W HN 0.154 nan 8.180 nan 0.000 0.502 165 N N -0.699 118.147 118.700 0.242 0.000 2.412 165 N HA -0.018 4.722 4.740 -0.000 0.000 0.184 165 N C -0.623 174.937 175.510 0.084 0.000 1.101 165 N CA 0.664 53.797 53.050 0.138 0.000 0.881 165 N CB -0.058 38.493 38.487 0.106 0.000 0.969 165 N HN 0.054 nan 8.380 nan 0.000 0.459 166 D N -1.079 119.369 120.400 0.080 0.000 2.342 166 D HA 0.311 4.950 4.640 -0.000 0.000 0.243 166 D C 0.529 176.851 176.300 0.035 0.000 1.019 166 D CA -0.502 53.526 54.000 0.048 0.000 0.864 166 D CB 1.526 42.351 40.800 0.042 0.000 1.315 166 D HN -0.180 nan 8.370 nan 0.000 0.468 167 L N 1.937 123.172 121.223 0.020 0.000 2.416 167 L HA 0.309 4.648 4.340 -0.000 0.000 0.216 167 L C 1.864 178.739 176.870 0.008 0.000 1.098 167 L CA 0.240 55.086 54.840 0.009 0.000 0.840 167 L CB 0.266 42.327 42.059 0.004 0.000 0.981 167 L HN 0.540 nan 8.230 nan 0.000 0.462 168 G N 0.100 108.906 108.800 0.010 0.000 3.496 168 G HA2 0.244 4.204 3.960 -0.000 0.000 0.273 168 G HA3 0.244 4.204 3.960 -0.000 0.000 0.273 168 G C -0.013 174.896 174.900 0.014 0.000 1.279 168 G CA 0.374 45.479 45.100 0.008 0.000 1.041 168 G HN 0.324 nan 8.290 nan 0.000 0.539 169 S N -2.215 113.498 115.700 0.022 0.000 2.578 169 S HA 0.778 5.248 4.470 -0.000 0.000 0.285 169 S C -0.391 174.233 174.600 0.040 0.000 1.126 169 S CA -0.134 58.086 58.200 0.032 0.000 0.878 169 S CB 1.651 64.874 63.200 0.038 0.000 1.091 169 S HN 1.316 nan 8.310 nan 0.000 0.450 170 G N 0.613 109.438 108.800 0.043 0.000 2.364 170 G HA2 0.741 4.701 3.960 -0.000 0.000 0.286 170 G HA3 0.741 4.701 3.960 -0.000 0.000 0.286 170 G C -0.104 174.823 174.900 0.045 0.000 1.241 170 G CA 0.472 45.599 45.100 0.044 0.000 0.887 170 G HN 1.866 nan 8.290 nan 0.000 0.484 171 S N -0.996 114.724 115.700 0.033 0.000 4.069 171 S HA -0.226 4.244 4.470 -0.000 0.000 0.626 171 S C 0.588 175.221 174.600 0.055 0.000 2.000 171 S CA 1.372 59.592 58.200 0.033 0.000 4.174 171 S CB -1.567 61.650 63.200 0.028 0.000 0.210 171 S HN 1.149 nan 8.310 nan 0.000 0.602 172 N N 0.608 119.338 118.700 0.051 0.000 2.447 172 N HA 0.613 5.352 4.740 -0.000 0.000 0.271 172 N C -1.000 174.549 175.510 0.064 0.000 1.226 172 N CA -0.747 52.338 53.050 0.057 0.000 0.980 172 N CB 0.668 39.180 38.487 0.042 0.000 1.206 172 N HN 0.367 nan 8.380 nan 0.000 0.558 173 V N 0.214 120.171 119.914 0.072 0.000 2.581 173 V HA 0.370 4.490 4.120 -0.000 0.000 0.303 173 V C -0.760 175.363 176.094 0.050 0.000 1.041 173 V CA -0.593 61.753 62.300 0.076 0.000 0.907 173 V CB 1.650 33.547 31.823 0.123 0.000 0.994 173 V HN 0.601 nan 8.190 nan 0.000 0.442 174 D N 1.880 122.287 120.400 0.012 0.000 2.646 174 D HA 0.716 5.356 4.640 -0.000 0.000 0.245 174 D C -1.032 175.211 176.300 -0.094 0.000 1.099 174 D CA -0.063 53.902 54.000 -0.058 0.000 0.849 174 D CB 2.502 43.279 40.800 -0.039 0.000 1.448 174 D HN 0.284 nan 8.370 nan 0.000 0.489 175 V N 0.919 120.720 119.914 -0.188 0.000 3.007 175 V HA 0.538 4.658 4.120 -0.000 0.000 0.311 175 V C -0.703 175.233 176.094 -0.265 0.000 1.120 175 V CA -0.789 61.386 62.300 -0.208 0.000 0.980 175 V CB 2.533 34.186 31.823 -0.283 0.000 1.033 175 V HN 0.775 nan 8.190 nan 0.000 0.429 176 C N 4.279 123.445 119.300 -0.223 0.000 2.516 176 C HA 0.788 5.248 4.460 -0.000 0.000 0.338 176 C C -0.879 173.962 174.990 -0.248 0.000 1.132 176 C CA -0.287 58.542 59.018 -0.315 0.000 1.310 176 C CB 0.359 27.811 27.740 -0.480 0.000 1.898 176 C HN 0.766 nan 8.230 nan 0.000 0.452 177 V N 6.411 126.203 119.914 -0.204 0.000 2.384 177 V HA 0.574 4.694 4.120 -0.000 0.000 0.287 177 V C -0.132 175.922 176.094 -0.066 0.000 1.020 177 V CA -0.479 61.775 62.300 -0.077 0.000 0.850 177 V CB 1.227 33.048 31.823 -0.003 0.000 0.987 177 V HN 0.903 nan 8.190 nan 0.000 0.436 178 M N 4.072 123.650 119.600 -0.036 0.000 2.066 178 M HA 0.506 4.986 4.480 -0.000 0.000 0.340 178 M C -0.204 176.101 176.300 0.008 0.000 1.053 178 M CA 0.178 55.470 55.300 -0.013 0.000 0.983 178 M CB 1.250 33.847 32.600 -0.004 0.000 1.520 178 M HN 0.657 nan 8.290 nan 0.000 0.428 179 E N 2.905 123.139 120.200 0.056 0.000 2.212 179 E HA 0.521 4.871 4.350 -0.000 0.000 0.268 179 E C -0.816 175.814 176.600 0.051 0.000 0.902 179 E CA -0.827 55.624 56.400 0.085 0.000 0.779 179 E CB 2.258 32.054 29.700 0.161 0.000 1.172 179 E HN 0.594 nan 8.360 nan 0.000 0.409 180 I N 1.375 121.964 120.570 0.032 0.000 2.872 180 I HA -0.039 4.131 4.170 -0.000 0.000 0.291 180 I C 1.520 177.662 176.117 0.042 0.000 1.216 180 I CA 0.892 62.208 61.300 0.026 0.000 1.424 180 I CB 0.140 38.147 38.000 0.011 0.000 1.351 180 I HN 0.924 nan 8.210 nan 0.000 0.592 181 G N 4.029 112.853 108.800 0.039 0.000 2.200 181 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.268 181 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.268 181 G C 0.192 175.119 174.900 0.045 0.000 0.986 181 G CA 0.480 45.604 45.100 0.040 0.000 0.677 181 G HN 0.670 nan 8.290 nan 0.000 0.532 182 K N -0.264 120.167 120.400 0.051 0.000 2.443 182 K HA 0.466 4.786 4.320 -0.000 0.000 0.251 182 K C -0.742 175.896 176.600 0.062 0.000 0.972 182 K CA -1.126 55.193 56.287 0.054 0.000 0.833 182 K CB 1.329 33.863 32.500 0.056 0.000 1.317 182 K HN 0.024 nan 8.250 nan 0.000 0.441 183 D N 0.602 121.040 120.400 0.063 0.000 2.372 183 D HA 0.257 4.897 4.640 -0.000 0.000 0.243 183 D C -0.409 175.936 176.300 0.076 0.000 1.297 183 D CA 0.124 54.171 54.000 0.078 0.000 0.958 183 D CB 0.570 41.415 40.800 0.075 0.000 1.114 183 D HN 0.536 nan 8.370 nan 0.000 0.496 184 A N 0.145 123.022 122.820 0.096 0.000 2.312 184 A HA 0.470 4.790 4.320 -0.000 0.000 0.328 184 A C -0.453 177.136 177.584 0.010 0.000 1.158 184 A CA -0.531 51.532 52.037 0.042 0.000 0.821 184 A CB 0.625 19.672 19.000 0.079 0.000 1.170 184 A HN 0.475 nan 8.150 nan 0.000 0.490 185 E N 0.611 120.775 120.200 -0.060 0.000 2.145 185 E HA 0.295 4.644 4.350 -0.000 0.000 0.270 185 E C -1.875 174.662 176.600 -0.104 0.000 0.906 185 E CA -0.309 56.066 56.400 -0.041 0.000 0.761 185 E CB 1.752 31.436 29.700 -0.028 0.000 1.116 185 E HN 0.568 nan 8.360 nan 0.000 0.408 186 Y N 4.243 124.434 120.300 -0.182 0.000 2.353 186 Y HA 0.284 4.833 4.550 -0.000 0.000 0.340 186 Y C -0.862 174.988 175.900 -0.083 0.000 0.972 186 Y CA -0.850 57.120 58.100 -0.215 0.000 1.157 186 Y CB 0.471 38.855 38.460 -0.127 0.000 1.157 186 Y HN 0.454 nan 8.280 nan 0.000 0.495 187 L N 7.621 128.533 121.223 -0.518 0.000 2.494 187 L HA 0.396 4.736 4.340 -0.000 0.000 0.251 187 L C 0.077 176.672 176.870 -0.458 0.000 1.119 187 L CA -0.712 53.920 54.840 -0.347 0.000 1.026 187 L CB 0.152 42.126 42.059 -0.142 0.000 1.370 187 L HN 0.465 nan 8.230 nan 0.000 0.426 188 R N 2.921 123.085 120.500 -0.560 0.000 2.435 188 R HA 0.042 4.382 4.340 -0.000 0.000 0.325 188 R C -0.332 175.894 176.300 -0.124 0.000 1.149 188 R CA 0.416 56.305 56.100 -0.352 0.000 0.995 188 R CB -0.586 29.642 30.300 -0.119 0.000 1.008 188 R HN 0.557 nan 8.270 nan 0.000 0.470 189 N N 2.508 121.160 118.700 -0.079 0.000 3.186 189 N HA -0.223 4.517 4.740 -0.000 0.000 0.248 189 N C -0.586 174.939 175.510 0.024 0.000 1.108 189 N CA 0.686 53.731 53.050 -0.009 0.000 0.674 189 N CB -2.096 36.387 38.487 -0.007 0.000 1.073 189 N HN 0.673 nan 8.380 nan 0.000 0.571 190 Y N 0.293 120.541 120.300 -0.088 0.000 2.651 190 Y HA 0.262 4.812 4.550 -0.000 0.000 0.296 190 Y C 0.155 176.032 175.900 -0.039 0.000 1.150 190 Y CA 1.079 59.138 58.100 -0.070 0.000 1.348 190 Y CB 0.289 38.703 38.460 -0.077 0.000 0.983 190 Y HN 0.397 nan 8.280 nan 0.000 0.555 191 L N -0.825 120.397 121.223 -0.002 0.000 2.622 191 L HA 0.345 4.684 4.340 -0.000 0.000 0.258 191 L C -0.638 176.232 176.870 -0.001 0.000 0.996 191 L CA -0.265 54.546 54.840 -0.048 0.000 0.858 191 L CB 2.514 44.594 42.059 0.034 0.000 1.449 191 L HN 0.067 nan 8.230 nan 0.000 0.411 192 T N -3.139 111.413 114.554 -0.003 0.000 4.152 192 T HA 0.218 4.568 4.350 -0.000 0.000 0.237 192 T C -1.953 172.766 174.700 0.031 0.000 0.971 192 T CA -0.621 61.488 62.100 0.015 0.000 1.328 192 T CB 0.340 69.208 68.868 -0.001 0.000 0.912 192 T HN 0.413 nan 8.240 nan 0.000 0.587 193 P HA -0.045 nan 4.420 nan 0.000 0.219 193 P C -0.219 177.127 177.300 0.076 0.000 1.146 193 P CA 0.737 63.901 63.100 0.107 0.000 0.808 193 P CB 0.142 31.965 31.700 0.205 0.000 0.779 194 N N 0.071 118.798 118.700 0.045 0.000 2.408 194 N HA 0.358 5.098 4.740 -0.000 0.000 0.280 194 N C -1.047 174.465 175.510 0.003 0.000 1.002 194 N CA -0.418 52.634 53.050 0.003 0.000 0.907 194 N CB 2.489 40.966 38.487 -0.016 0.000 1.161 194 N HN -0.209 nan 8.380 nan 0.000 0.488 195 V N 2.297 122.207 119.914 -0.006 0.000 2.674 195 V HA 0.199 4.319 4.120 -0.000 0.000 0.279 195 V C 0.235 176.323 176.094 -0.009 0.000 1.051 195 V CA -0.846 61.452 62.300 -0.003 0.000 0.912 195 V CB 1.743 33.567 31.823 0.002 0.000 1.044 195 V HN 0.618 nan 8.190 nan 0.000 0.464 196 R N 3.664 124.158 120.500 -0.010 0.000 2.500 196 R HA -0.017 4.323 4.340 -0.000 0.000 0.281 196 R C 0.760 177.057 176.300 -0.006 0.000 0.953 196 R CA 0.363 56.456 56.100 -0.011 0.000 1.108 196 R CB 0.614 30.911 30.300 -0.005 0.000 0.901 196 R HN 0.898 nan 8.270 nan 0.000 0.410 197 E N 2.996 123.191 120.200 -0.008 0.000 2.410 197 E HA -0.065 4.285 4.350 -0.000 0.000 0.255 197 E C -0.545 176.057 176.600 0.003 0.000 1.194 197 E CA -0.546 55.852 56.400 -0.004 0.000 0.955 197 E CB 0.517 30.213 29.700 -0.007 0.000 0.988 197 E HN 0.645 nan 8.360 nan 0.000 0.461 198 E N 0.738 120.941 120.200 0.004 0.000 2.373 198 E HA 0.067 4.417 4.350 -0.000 0.000 0.263 198 E C -0.432 176.176 176.600 0.015 0.000 1.073 198 E CA -0.496 55.909 56.400 0.008 0.000 0.894 198 E CB 0.796 30.497 29.700 0.002 0.000 1.008 198 E HN 0.343 nan 8.360 nan 0.000 0.420 199 K N 1.803 122.220 120.400 0.029 0.000 2.159 199 K HA -0.086 4.234 4.320 -0.000 0.000 0.242 199 K C 0.699 177.310 176.600 0.019 0.000 1.043 199 K CA 0.117 56.435 56.287 0.052 0.000 0.856 199 K CB 0.248 32.813 32.500 0.108 0.000 1.072 199 K HN 0.392 nan 8.250 nan 0.000 0.514 200 Q N -0.014 119.801 119.800 0.025 0.000 2.317 200 Q HA 0.128 4.468 4.340 -0.000 0.000 0.220 200 Q C -0.892 175.053 176.000 -0.092 0.000 0.873 200 Q CA 0.744 56.536 55.803 -0.018 0.000 0.936 200 Q CB 0.678 29.421 28.738 0.008 0.000 1.105 200 Q HN 0.282 nan 8.270 nan 0.000 0.520 201 K N -1.150 119.138 120.400 -0.187 0.000 2.532 201 K HA 0.427 4.747 4.320 -0.000 0.000 0.265 201 K C -1.373 174.867 176.600 -0.600 0.000 0.948 201 K CA -0.659 55.368 56.287 -0.434 0.000 0.842 201 K CB 2.042 34.159 32.500 -0.639 0.000 1.392 201 K HN -0.197 nan 8.250 nan 0.000 0.436 202 S N 1.027 116.437 115.700 -0.483 0.000 2.475 202 S HA 0.277 4.747 4.470 -0.000 0.000 0.281 202 S C -0.541 173.754 174.600 -0.508 0.000 1.198 202 S CA -0.403 57.588 58.200 -0.349 0.000 1.063 202 S CB 0.162 63.250 63.200 -0.186 0.000 0.972 202 S HN 0.535 nan 8.310 nan 0.000 0.486 203 Y N 2.859 123.077 120.300 -0.137 0.000 2.683 203 Y HA 0.347 4.897 4.550 -0.000 0.000 0.297 203 Y C 0.790 176.464 175.900 -0.376 0.000 1.147 203 Y CA -0.372 57.575 58.100 -0.254 0.000 1.274 203 Y CB 0.046 38.391 38.460 -0.192 0.000 1.143 203 Y HN 0.507 nan 8.280 nan 0.000 0.527 204 K N 0.835 121.148 120.400 -0.145 0.000 2.276 204 K HA 0.300 4.620 4.320 -0.000 0.000 0.283 204 K C -0.940 175.574 176.600 -0.144 0.000 1.044 204 K CA -0.206 56.041 56.287 -0.066 0.000 0.944 204 K CB 0.373 32.877 32.500 0.007 0.000 1.012 204 K HN -0.050 nan 8.250 nan 0.000 0.472 205 F N 4.466 124.442 119.950 0.045 0.000 2.377 205 F HA 0.336 4.863 4.527 -0.000 0.000 0.328 205 F C -1.428 174.384 175.800 0.021 0.000 1.094 205 F CA -2.283 55.738 58.000 0.034 0.000 1.093 205 F CB 0.128 39.149 39.000 0.034 0.000 1.214 205 F HN 0.478 nan 8.300 nan 0.000 0.518 206 P HA 0.191 nan 4.420 nan 0.000 0.281 206 P C -0.822 176.544 177.300 0.110 0.000 1.252 206 P CA -0.519 62.650 63.100 0.116 0.000 0.778 206 P CB 0.632 32.380 31.700 0.081 0.000 0.895 207 R N 2.002 122.548 120.500 0.077 0.000 2.501 207 R HA 0.233 4.572 4.340 -0.000 0.000 0.319 207 R C 1.269 177.591 176.300 0.037 0.000 0.913 207 R CA 1.150 57.281 56.100 0.052 0.000 1.104 207 R CB -0.831 29.492 30.300 0.038 0.000 0.901 207 R HN 0.915 nan 8.270 nan 0.000 0.407 208 G N 1.933 110.747 108.800 0.024 0.000 2.175 208 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.182 208 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.182 208 G C 0.813 175.719 174.900 0.010 0.000 1.003 208 G CA 0.105 45.213 45.100 0.012 0.000 0.666 208 G HN 0.574 nan 8.290 nan 0.000 0.506 209 T N 1.233 115.795 114.554 0.013 0.000 2.701 209 T HA 0.064 4.414 4.350 -0.000 0.000 0.263 209 T C 1.548 176.224 174.700 -0.041 0.000 1.040 209 T CA 1.767 63.872 62.100 0.009 0.000 1.147 209 T CB -0.159 68.733 68.868 0.038 0.000 0.865 209 T HN 0.450 nan 8.240 nan 0.000 0.426 210 T N 2.643 117.145 114.554 -0.086 0.000 2.901 210 T HA 0.499 4.848 4.350 -0.000 0.000 0.301 210 T C -0.016 174.653 174.700 -0.052 0.000 1.012 210 T CA -0.525 61.518 62.100 -0.094 0.000 1.135 210 T CB 0.836 69.630 68.868 -0.122 0.000 0.936 210 T HN 0.300 nan 8.240 nan 0.000 0.539 211 A N 3.573 126.367 122.820 -0.043 0.000 2.276 211 A HA 0.596 4.916 4.320 -0.000 0.000 0.300 211 A C 0.001 177.569 177.584 -0.027 0.000 1.235 211 A CA -0.598 51.422 52.037 -0.027 0.000 0.867 211 A CB 0.293 19.280 19.000 -0.021 0.000 1.137 211 A HN 0.687 nan 8.150 nan 0.000 0.527 212 V N 3.796 123.698 119.914 -0.021 0.000 2.713 212 V HA 0.313 4.433 4.120 -0.000 0.000 0.307 212 V C 0.915 177.001 176.094 -0.013 0.000 1.052 212 V CA -0.257 62.032 62.300 -0.018 0.000 0.967 212 V CB 1.607 33.420 31.823 -0.016 0.000 1.019 212 V HN 0.953 nan 8.190 nan 0.000 0.459 213 L N 1.841 123.056 121.223 -0.012 0.000 2.547 213 L HA 0.369 4.709 4.340 -0.000 0.000 0.218 213 L C 0.574 177.439 176.870 -0.008 0.000 1.048 213 L CA 0.594 55.428 54.840 -0.009 0.000 0.859 213 L CB 0.382 42.436 42.059 -0.009 0.000 1.128 213 L HN 0.567 nan 8.230 nan 0.000 0.483 214 K N -0.431 119.965 120.400 -0.008 0.000 2.536 214 K HA 0.500 4.820 4.320 -0.000 0.000 0.269 214 K C -1.189 175.407 176.600 -0.006 0.000 0.965 214 K CA -0.599 55.685 56.287 -0.006 0.000 0.860 214 K CB 3.090 35.587 32.500 -0.006 0.000 1.423 214 K HN -0.192 nan 8.250 nan 0.000 0.438 215 E N 0.628 120.825 120.200 -0.005 0.000 2.413 215 E HA 0.603 4.953 4.350 -0.000 0.000 0.277 215 E C -1.911 174.687 176.600 -0.003 0.000 0.958 215 E CA -0.538 55.859 56.400 -0.004 0.000 0.779 215 E CB 2.043 31.740 29.700 -0.004 0.000 1.278 215 E HN 0.637 nan 8.360 nan 0.000 0.456 216 S N 1.563 117.262 115.700 -0.003 0.000 2.688 216 S HA 0.396 4.866 4.470 -0.000 0.000 0.269 216 S C -1.886 172.714 174.600 -0.001 0.000 1.060 216 S CA -0.847 57.352 58.200 -0.002 0.000 0.844 216 S CB 0.334 63.533 63.200 -0.002 0.000 1.095 216 S HN 0.317 nan 8.310 nan 0.000 0.466 217 I N 2.790 123.360 120.570 -0.000 0.000 2.371 217 I HA 0.419 4.589 4.170 -0.000 0.000 0.282 217 I C 0.339 176.457 176.117 0.000 0.000 1.031 217 I CA -0.620 60.680 61.300 0.000 0.000 1.180 217 I CB 1.348 39.349 38.000 0.001 0.000 1.336 217 I HN 0.740 nan 8.210 nan 0.000 0.467 218 V N 3.093 123.007 119.914 0.000 0.000 2.924 218 V HA 0.471 4.590 4.120 -0.000 0.000 0.305 218 V C 0.275 176.370 176.094 0.001 0.000 1.073 218 V CA -0.364 61.936 62.300 0.000 0.000 1.098 218 V CB 1.127 32.950 31.823 -0.000 0.000 1.000 218 V HN 0.745 nan 8.190 nan 0.000 0.484 219 N N 1.335 120.035 118.700 0.001 0.000 2.478 219 N HA 0.614 5.354 4.740 -0.000 0.000 0.275 219 N C 0.213 175.724 175.510 0.001 0.000 1.221 219 N CA -0.344 52.707 53.050 0.001 0.000 0.979 219 N CB 1.534 40.021 38.487 0.001 0.000 1.202 219 N HN 0.761 nan 8.380 nan 0.000 0.564 220 I N -1.125 119.446 120.570 0.002 0.000 3.738 220 I HA 0.124 4.294 4.170 -0.000 0.000 0.250 220 I C 1.253 177.371 176.117 0.002 0.000 1.117 220 I CA -0.191 61.111 61.300 0.002 0.000 1.624 220 I CB -0.448 37.554 38.000 0.002 0.000 1.637 220 I HN 0.626 nan 8.210 nan 0.000 0.431 221 C N 1.257 120.559 119.300 0.002 0.000 1.616 221 C HA 0.300 4.760 4.460 -0.000 0.000 0.207 221 C C 0.403 175.394 174.990 0.001 0.000 3.063 221 C CA 0.250 59.269 59.018 0.002 0.000 1.772 221 C CB -0.928 26.813 27.740 0.002 0.000 2.018 221 C HN 0.663 nan 8.230 nan 0.000 0.303 222 D N 0.000 120.401 120.400 0.001 0.000 6.856 222 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 222 D CA 0.000 54.001 54.000 0.001 0.000 0.868 222 D CB 0.000 40.801 40.800 0.001 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683