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 1opg_1_L DATA FIRST_RESID 1 DATA SEQUENCE DELLTQSPAT LSVTPGDSVS LScRASQSIS NNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPLTFGG DATA SEQUENCE GSKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.304 176.300 0.007 0.000 2.045 1 D CA 0.000 54.011 54.000 0.018 0.000 0.868 1 D CB 0.000 40.813 40.800 0.022 0.000 0.688 2 E N 1.171 121.366 120.200 -0.008 0.000 2.390 2 E HA 0.441 4.791 4.350 0.000 0.000 0.261 2 E C -0.294 176.299 176.600 -0.012 0.000 1.076 2 E CA 0.035 56.423 56.400 -0.018 0.000 0.905 2 E CB 1.044 30.712 29.700 -0.052 0.000 0.984 2 E HN 0.320 nan 8.360 nan 0.000 0.427 3 L N 3.301 124.521 121.223 -0.005 0.000 2.362 3 L HA 0.443 4.783 4.340 0.000 0.000 0.275 3 L C -0.810 176.058 176.870 -0.002 0.000 0.998 3 L CA -0.679 54.165 54.840 0.006 0.000 0.820 3 L CB 0.942 43.011 42.059 0.017 0.000 1.270 3 L HN 0.285 nan 8.230 nan 0.000 0.415 4 L N 2.962 124.183 121.223 -0.003 0.000 2.313 4 L HA 0.545 4.885 4.340 0.000 0.000 0.283 4 L C -0.522 176.357 176.870 0.013 0.000 1.013 4 L CA -0.278 54.551 54.840 -0.019 0.000 0.816 4 L CB 2.094 44.114 42.059 -0.066 0.000 1.236 4 L HN 0.561 nan 8.230 nan 0.000 0.419 5 T N 2.163 116.732 114.554 0.025 0.000 2.809 5 T HA 0.355 4.705 4.350 0.000 0.000 0.284 5 T C -0.487 174.244 174.700 0.052 0.000 0.992 5 T CA -0.689 61.434 62.100 0.039 0.000 0.957 5 T CB 1.545 70.437 68.868 0.040 0.000 0.942 5 T HN 0.430 nan 8.240 nan 0.000 0.439 6 Q N 1.786 121.618 119.800 0.053 0.000 2.278 6 Q HA 0.618 4.958 4.340 0.000 0.000 0.257 6 Q C -0.620 175.425 176.000 0.075 0.000 0.928 6 Q CA -0.460 55.387 55.803 0.074 0.000 0.932 6 Q CB 1.604 30.380 28.738 0.063 0.000 1.221 6 Q HN 0.532 nan 8.270 nan 0.000 0.434 7 S N 3.022 118.779 115.700 0.096 0.000 2.547 7 S HA 0.575 5.045 4.470 0.000 0.000 0.281 7 S C -2.520 172.127 174.600 0.078 0.000 1.118 7 S CA -1.248 56.997 58.200 0.075 0.000 0.947 7 S CB 1.559 64.796 63.200 0.062 0.000 1.053 7 S HN 0.392 nan 8.310 nan 0.000 0.482 8 P HA 0.402 nan 4.420 nan 0.000 0.276 8 P C 0.179 177.504 177.300 0.043 0.000 1.261 8 P CA -0.454 62.672 63.100 0.042 0.000 0.800 8 P CB 0.634 32.352 31.700 0.030 0.000 1.066 9 A N 0.157 122.996 122.820 0.032 0.000 1.898 9 A HA 0.053 4.373 4.320 0.000 0.000 0.214 9 A C 1.254 178.852 177.584 0.025 0.000 1.183 9 A CA 1.721 53.772 52.037 0.023 0.000 0.622 9 A CB -0.957 18.054 19.000 0.019 0.000 0.824 9 A HN 0.586 nan 8.150 nan 0.000 0.444 10 T N -1.385 113.187 114.554 0.031 0.000 2.924 10 T HA 0.624 4.974 4.350 0.000 0.000 0.291 10 T C -1.620 173.109 174.700 0.048 0.000 1.045 10 T CA -0.350 61.776 62.100 0.043 0.000 1.015 10 T CB 1.167 70.056 68.868 0.034 0.000 1.103 10 T HN 0.684 nan 8.240 nan 0.000 0.496 11 L N 2.070 123.332 121.223 0.064 0.000 3.349 11 L HA 0.485 4.825 4.340 0.000 0.000 0.265 11 L C -1.274 175.643 176.870 0.078 0.000 0.964 11 L CA -0.148 54.725 54.840 0.055 0.000 1.103 11 L CB 1.697 43.776 42.059 0.034 0.000 1.838 11 L HN 0.614 nan 8.230 nan 0.000 0.527 12 S N 2.680 118.425 115.700 0.075 0.000 2.451 12 S HA 0.946 5.416 4.470 0.000 0.000 0.301 12 S C -0.928 173.701 174.600 0.048 0.000 1.116 12 S CA -0.351 57.903 58.200 0.091 0.000 1.093 12 S CB 1.286 64.565 63.200 0.132 0.000 1.017 12 S HN 0.677 nan 8.310 nan 0.000 0.482 13 V N 1.694 121.624 119.914 0.028 0.000 2.925 13 V HA 0.627 4.747 4.120 0.000 0.000 0.311 13 V C -0.168 175.904 176.094 -0.036 0.000 1.104 13 V CA -1.049 61.247 62.300 -0.007 0.000 0.954 13 V CB 1.468 33.280 31.823 -0.018 0.000 1.022 13 V HN 0.669 nan 8.190 nan 0.000 0.427 14 T N 4.529 119.059 114.554 -0.040 0.000 2.794 14 T HA 0.388 4.738 4.350 0.000 0.000 0.296 14 T C -2.540 172.122 174.700 -0.064 0.000 0.949 14 T CA -0.731 61.335 62.100 -0.057 0.000 1.101 14 T CB 0.825 69.667 68.868 -0.044 0.000 0.905 14 T HN 0.639 nan 8.240 nan 0.000 0.516 15 P HA 0.215 nan 4.420 nan 0.000 0.262 15 P C 1.089 178.353 177.300 -0.060 0.000 1.182 15 P CA 0.840 63.897 63.100 -0.072 0.000 0.761 15 P CB 0.362 32.012 31.700 -0.083 0.000 0.795 16 G N 2.558 111.324 108.800 -0.057 0.000 2.561 16 G HA2 -0.164 3.796 3.960 0.000 0.000 0.203 16 G HA3 -0.164 3.796 3.960 0.000 0.000 0.203 16 G C -0.273 174.592 174.900 -0.059 0.000 1.101 16 G CA -0.433 44.635 45.100 -0.054 0.000 0.711 16 G HN 0.508 nan 8.290 nan 0.000 0.511 17 D N 1.947 122.311 120.400 -0.059 0.000 2.414 17 D HA 0.564 5.204 4.640 0.000 0.000 0.242 17 D C 0.541 176.790 176.300 -0.084 0.000 1.129 17 D CA 0.486 54.449 54.000 -0.062 0.000 0.885 17 D CB 1.378 42.146 40.800 -0.053 0.000 1.198 17 D HN 0.222 nan 8.370 nan 0.000 0.437 18 S N 0.258 115.906 115.700 -0.087 0.000 2.601 18 S HA 0.517 4.987 4.470 0.000 0.000 0.271 18 S C -0.296 174.237 174.600 -0.111 0.000 1.305 18 S CA -0.731 57.401 58.200 -0.114 0.000 1.022 18 S CB 1.382 64.523 63.200 -0.098 0.000 0.940 18 S HN 0.314 nan 8.310 nan 0.000 0.525 19 V N 1.319 121.148 119.914 -0.142 0.000 3.078 19 V HA 0.885 5.005 4.120 0.000 0.000 0.311 19 V C -0.938 175.069 176.094 -0.145 0.000 1.138 19 V CA -0.466 61.758 62.300 -0.128 0.000 1.007 19 V CB 2.385 34.127 31.823 -0.135 0.000 1.045 19 V HN 0.752 nan 8.190 nan 0.000 0.432 20 S N 4.184 119.818 115.700 -0.111 0.000 2.594 20 S HA 0.751 5.222 4.470 0.000 0.000 0.296 20 S C -1.311 173.249 174.600 -0.068 0.000 1.124 20 S CA -0.621 57.518 58.200 -0.101 0.000 1.011 20 S CB 0.933 64.097 63.200 -0.061 0.000 1.016 20 S HN 0.782 nan 8.310 nan 0.000 0.485 21 L N 3.961 125.137 121.223 -0.077 0.000 2.313 21 L HA 0.569 4.909 4.340 0.000 0.000 0.283 21 L C -0.134 176.857 176.870 0.201 0.000 1.013 21 L CA -0.624 54.245 54.840 0.049 0.000 0.816 21 L CB 2.157 44.231 42.059 0.026 0.000 1.236 21 L HN 0.581 nan 8.230 nan 0.000 0.419 22 S N 1.178 117.019 115.700 0.234 0.000 2.565 22 S HA 0.489 4.959 4.470 0.000 0.000 0.290 22 S C -0.669 174.119 174.600 0.314 0.000 1.150 22 S CA -0.692 57.670 58.200 0.270 0.000 1.058 22 S CB 1.963 65.256 63.200 0.155 0.000 1.032 22 S HN 0.699 nan 8.310 nan 0.000 0.510 23 c N 4.059 122.849 118.600 0.316 0.000 2.478 23 c HA 0.513 5.083 4.570 0.000 0.000 0.334 23 c C -0.189 174.021 174.090 0.201 0.000 1.106 23 c CA -0.589 55.830 56.329 0.150 0.000 1.363 23 c CB -0.324 42.109 42.510 -0.129 0.000 1.941 23 c HN 0.922 nan 8.230 nan 0.000 0.436 24 R N 3.161 123.740 120.500 0.132 0.000 2.500 24 R HA 0.759 5.099 4.340 0.000 0.000 0.277 24 R C -0.193 176.168 176.300 0.103 0.000 1.026 24 R CA -0.049 56.131 56.100 0.134 0.000 1.058 24 R CB 1.882 32.237 30.300 0.091 0.000 1.078 24 R HN 0.855 nan 8.270 nan 0.000 0.509 25 A N 0.642 123.537 122.820 0.125 0.000 2.355 25 A HA 0.253 4.573 4.320 0.000 0.000 0.317 25 A C 0.762 178.385 177.584 0.065 0.000 1.094 25 A CA -0.591 51.495 52.037 0.081 0.000 0.764 25 A CB 1.420 20.488 19.000 0.113 0.000 1.230 25 A HN 0.823 nan 8.150 nan 0.000 0.448 26 S N 1.417 117.140 115.700 0.038 0.000 2.481 26 S HA 0.033 4.503 4.470 0.000 0.000 0.231 26 S C 0.604 175.224 174.600 0.033 0.000 0.996 26 S CA 1.070 59.289 58.200 0.031 0.000 0.942 26 S CB -0.186 63.028 63.200 0.022 0.000 0.768 26 S HN 0.730 nan 8.310 nan 0.000 0.520 27 Q N 0.314 120.137 119.800 0.038 0.000 2.605 27 Q HA 0.581 4.921 4.340 0.000 0.000 0.296 27 Q C 1.003 177.040 176.000 0.061 0.000 1.056 27 Q CA -0.024 55.802 55.803 0.039 0.000 0.778 27 Q CB 1.596 30.348 28.738 0.024 0.000 1.497 27 Q HN 0.231 nan 8.270 nan 0.000 0.443 28 S N 0.927 116.661 115.700 0.057 0.000 2.555 28 S HA -0.276 4.194 4.470 0.000 0.000 0.267 28 S C 1.315 175.985 174.600 0.117 0.000 1.109 28 S CA 1.938 60.183 58.200 0.076 0.000 1.578 28 S CB -0.846 62.386 63.200 0.054 0.000 1.234 28 S HN 1.423 nan 8.310 nan 0.000 0.413 29 I N -1.286 119.333 120.570 0.083 0.000 5.908 29 I HA -0.322 3.848 4.170 0.000 0.000 0.126 29 I C 0.777 176.965 176.117 0.117 0.000 1.818 29 I CA 1.002 62.336 61.300 0.056 0.000 2.044 29 I CB -3.150 34.829 38.000 -0.035 0.000 3.408 29 I HN 0.948 nan 8.210 nan 0.000 0.171 30 S N 0.458 116.265 115.700 0.178 0.000 1.931 30 S HA -0.507 3.963 4.470 0.000 0.000 0.521 30 S C 1.388 176.172 174.600 0.308 0.000 0.931 30 S CA 2.242 60.567 58.200 0.209 0.000 3.252 30 S CB -1.245 62.023 63.200 0.114 0.000 2.277 30 S HN 0.865 nan 8.310 nan 0.000 0.559 31 N N 1.796 120.616 118.700 0.200 0.000 2.205 31 N HA 0.183 4.923 4.740 0.000 0.000 0.201 31 N C -0.135 175.449 175.510 0.123 0.000 1.128 31 N CA 0.103 53.294 53.050 0.234 0.000 0.867 31 N CB -0.188 38.425 38.487 0.209 0.000 0.996 31 N HN 0.627 nan 8.380 nan 0.000 0.503 32 N N 1.061 119.760 118.700 -0.002 0.000 2.581 32 N HA 0.008 4.748 4.740 0.000 0.000 0.230 32 N C -0.652 174.481 175.510 -0.629 0.000 1.310 32 N CA 0.170 53.103 53.050 -0.195 0.000 0.886 32 N CB 0.406 38.846 38.487 -0.079 0.000 1.205 32 N HN 0.136 nan 8.380 nan 0.000 0.488 33 L N 1.811 122.548 121.223 -0.812 0.000 2.313 33 L HA 0.372 4.713 4.340 0.000 0.000 0.283 33 L C -0.723 175.518 176.870 -1.048 0.000 1.013 33 L CA -0.485 53.766 54.840 -0.981 0.000 0.816 33 L CB 1.000 42.289 42.059 -1.285 0.000 1.236 33 L HN 0.302 nan 8.230 nan 0.000 0.419 34 H N 2.880 121.662 119.070 -0.480 0.000 2.690 34 H HA 0.285 4.841 4.556 0.000 0.000 0.368 34 H C -1.581 173.470 175.328 -0.462 0.000 1.150 34 H CA -0.523 55.280 56.048 -0.408 0.000 1.174 34 H CB 1.484 30.966 29.762 -0.467 0.000 1.684 34 H HN 0.546 nan 8.280 nan 0.000 0.538 35 W N 1.909 123.069 121.300 -0.233 0.000 2.475 35 W HA 0.379 5.039 4.660 0.000 0.000 0.317 35 W C -0.876 175.424 176.519 -0.366 0.000 1.046 35 W CA -0.537 56.727 57.345 -0.135 0.000 1.215 35 W CB 0.808 30.274 29.460 0.011 0.000 1.335 35 W HN 0.424 nan 8.180 nan 0.000 0.471 36 Y N 1.473 121.995 120.300 0.370 0.000 2.468 36 Y HA 0.371 4.921 4.550 0.000 0.000 0.342 36 Y C 0.131 176.143 175.900 0.187 0.000 1.021 36 Y CA -1.287 56.948 58.100 0.225 0.000 1.079 36 Y CB 1.918 40.481 38.460 0.173 0.000 1.226 36 Y HN 0.295 nan 8.280 nan 0.000 0.460 37 Q N 2.866 122.752 119.800 0.143 0.000 2.316 37 Q HA 0.351 4.691 4.340 0.000 0.000 0.264 37 Q C -1.470 174.486 176.000 -0.073 0.000 0.987 37 Q CA -0.823 54.857 55.803 -0.205 0.000 0.852 37 Q CB 1.629 30.143 28.738 -0.372 0.000 1.287 37 Q HN 0.781 nan 8.270 nan 0.000 0.448 38 Q N 3.529 123.284 119.800 -0.074 0.000 2.309 38 Q HA 0.315 4.655 4.340 0.000 0.000 0.270 38 Q C -1.387 174.571 176.000 -0.070 0.000 1.023 38 Q CA -0.577 55.224 55.803 -0.004 0.000 0.758 38 Q CB 1.613 30.426 28.738 0.126 0.000 1.247 38 Q HN 0.462 nan 8.270 nan 0.000 0.455 39 K N 1.056 121.403 120.400 -0.089 0.000 2.155 39 K HA 0.314 4.634 4.320 0.000 0.000 0.237 39 K C -0.360 176.183 176.600 -0.095 0.000 1.040 39 K CA -0.272 55.938 56.287 -0.129 0.000 0.912 39 K CB 1.269 33.698 32.500 -0.117 0.000 1.137 39 K HN 0.507 nan 8.250 nan 0.000 0.498 40 S N 0.326 115.949 115.700 -0.128 0.000 2.572 40 S HA 0.037 4.507 4.470 0.000 0.000 0.279 40 S C -0.024 174.603 174.600 0.044 0.000 1.341 40 S CA 0.706 58.877 58.200 -0.049 0.000 1.043 40 S CB -0.212 62.939 63.200 -0.081 0.000 0.887 40 S HN 0.775 nan 8.310 nan 0.000 0.516 41 H N -0.329 118.711 119.070 -0.051 0.000 2.893 41 H HA -0.187 4.369 4.556 0.000 0.000 0.298 41 H C 0.221 175.522 175.328 -0.045 0.000 1.083 41 H CA 1.890 57.913 56.048 -0.041 0.000 1.176 41 H CB -0.520 29.221 29.762 -0.035 0.000 1.339 41 H HN 0.692 nan 8.280 nan 0.000 0.358 42 E N -0.222 119.986 120.200 0.013 0.000 2.281 42 E HA 0.484 4.834 4.350 0.000 0.000 0.262 42 E C -0.370 176.199 176.600 -0.052 0.000 0.933 42 E CA -0.418 55.972 56.400 -0.016 0.000 0.809 42 E CB 1.569 31.253 29.700 -0.026 0.000 1.242 42 E HN 0.218 nan 8.360 nan 0.000 0.418 43 S N 2.156 117.823 115.700 -0.055 0.000 2.632 43 S HA 0.393 4.863 4.470 0.000 0.000 0.271 43 S C -2.429 172.126 174.600 -0.076 0.000 1.260 43 S CA -1.173 56.977 58.200 -0.083 0.000 1.010 43 S CB 0.968 64.120 63.200 -0.080 0.000 0.965 43 S HN 0.424 nan 8.310 nan 0.000 0.534 44 P HA 0.232 nan 4.420 nan 0.000 0.269 44 P C -0.599 176.709 177.300 0.013 0.000 1.215 44 P CA -0.215 62.842 63.100 -0.071 0.000 0.780 44 P CB 0.443 32.003 31.700 -0.234 0.000 0.898 45 R N 1.980 122.543 120.500 0.105 0.000 2.686 45 R HA 0.525 4.865 4.340 0.000 0.000 0.286 45 R C -1.144 175.274 176.300 0.196 0.000 0.969 45 R CA -1.123 55.042 56.100 0.107 0.000 0.898 45 R CB 0.857 31.162 30.300 0.009 0.000 1.183 45 R HN 0.314 nan 8.270 nan 0.000 0.456 46 L N 5.371 126.671 121.223 0.128 0.000 2.319 46 L HA 0.198 4.538 4.340 0.000 0.000 0.280 46 L C -0.214 176.603 176.870 -0.090 0.000 1.099 46 L CA 0.406 55.223 54.840 -0.037 0.000 0.828 46 L CB 0.927 42.962 42.059 -0.041 0.000 1.150 46 L HN 0.793 nan 8.230 nan 0.000 0.442 47 L N 4.662 125.801 121.223 -0.140 0.000 2.488 47 L HA 0.310 4.650 4.340 0.000 0.000 0.186 47 L C 0.255 177.094 176.870 -0.052 0.000 1.124 47 L CA 0.184 54.958 54.840 -0.110 0.000 0.838 47 L CB 0.152 42.154 42.059 -0.096 0.000 1.107 47 L HN 0.436 nan 8.230 nan 0.000 0.494 48 I N 1.049 121.622 120.570 0.005 0.000 2.362 48 I HA 0.233 4.404 4.170 0.000 0.000 0.289 48 I C -0.327 175.833 176.117 0.072 0.000 0.994 48 I CA -0.401 60.948 61.300 0.082 0.000 1.158 48 I CB 1.886 39.966 38.000 0.134 0.000 1.315 48 I HN 0.088 nan 8.210 nan 0.000 0.451 49 K N 5.493 125.945 120.400 0.088 0.000 2.185 49 K HA 0.361 4.681 4.320 0.000 0.000 0.269 49 K C -1.050 175.651 176.600 0.167 0.000 0.987 49 K CA -0.700 55.644 56.287 0.095 0.000 0.865 49 K CB 1.010 33.639 32.500 0.216 0.000 1.090 49 K HN 0.357 nan 8.250 nan 0.000 0.450 50 Y N 0.945 121.306 120.300 0.102 0.000 2.986 50 Y HA -0.324 4.226 4.550 0.000 0.000 0.200 50 Y C 0.939 176.879 175.900 0.066 0.000 1.324 50 Y CA 0.623 58.705 58.100 -0.030 0.000 0.825 50 Y CB -2.205 36.284 38.460 0.047 0.000 1.251 50 Y HN 0.886 nan 8.280 nan 0.000 0.413 51 A N -0.373 122.557 122.820 0.183 0.000 2.610 51 A HA -0.242 4.078 4.320 0.000 0.000 0.328 51 A C 1.567 179.305 177.584 0.256 0.000 1.522 51 A CA 2.242 54.478 52.037 0.330 0.000 1.053 51 A CB -1.451 17.864 19.000 0.525 0.000 0.907 51 A HN 1.488 nan 8.150 nan 0.000 0.438 52 S N -3.770 112.044 115.700 0.190 0.000 2.961 52 S HA 0.110 4.580 4.470 0.000 0.000 0.253 52 S C 0.261 174.929 174.600 0.113 0.000 1.029 52 S CA 0.179 58.457 58.200 0.130 0.000 1.087 52 S CB -0.139 63.130 63.200 0.115 0.000 0.932 52 S HN 0.517 nan 8.310 nan 0.000 0.418 53 Q N 3.011 122.898 119.800 0.145 0.000 2.402 53 Q HA 0.523 4.863 4.340 0.000 0.000 0.238 53 Q C -0.595 175.479 176.000 0.123 0.000 1.126 53 Q CA -0.197 55.688 55.803 0.138 0.000 0.904 53 Q CB 0.770 29.626 28.738 0.195 0.000 1.357 53 Q HN 0.454 nan 8.270 nan 0.000 0.491 54 S N 1.506 117.258 115.700 0.086 0.000 2.617 54 S HA 0.155 4.625 4.470 0.000 0.000 0.259 54 S C 1.252 175.882 174.600 0.050 0.000 1.301 54 S CA -0.479 57.756 58.200 0.060 0.000 0.984 54 S CB 0.551 63.783 63.200 0.054 0.000 0.954 54 S HN 0.681 nan 8.310 nan 0.000 0.572 55 I N -1.527 119.056 120.570 0.022 0.000 2.731 55 I HA 0.486 4.656 4.170 0.000 0.000 0.235 55 I C 0.502 176.630 176.117 0.017 0.000 1.064 55 I CA 0.304 61.615 61.300 0.019 0.000 1.439 55 I CB -0.160 37.839 38.000 -0.002 0.000 1.255 55 I HN 0.563 nan 8.210 nan 0.000 0.446 56 S N -0.885 114.819 115.700 0.006 0.000 2.928 56 S HA 0.406 4.876 4.470 0.000 0.000 0.282 56 S C -0.045 174.557 174.600 0.003 0.000 0.673 56 S CA -0.119 58.087 58.200 0.010 0.000 0.701 56 S CB -0.185 63.023 63.200 0.013 0.000 0.900 56 S HN 1.943 nan 8.310 nan 0.000 0.587 57 G N 2.816 111.621 108.800 0.009 0.000 2.179 57 G HA2 -0.143 3.817 3.960 0.000 0.000 0.220 57 G HA3 -0.143 3.817 3.960 0.000 0.000 0.220 57 G C -0.132 174.771 174.900 0.005 0.000 0.990 57 G CA 0.090 45.195 45.100 0.008 0.000 0.646 57 G HN 0.942 nan 8.290 nan 0.000 0.517 58 I N 1.634 122.203 120.570 -0.002 0.000 2.488 58 I HA 0.427 4.597 4.170 0.000 0.000 0.299 58 I C -1.566 174.594 176.117 0.072 0.000 0.984 58 I CA -2.437 58.852 61.300 -0.019 0.000 1.250 58 I CB 0.834 38.782 38.000 -0.088 0.000 1.389 58 I HN -0.103 nan 8.210 nan 0.000 0.488 59 P HA 0.172 nan 4.420 nan 0.000 0.274 59 P C 0.666 178.110 177.300 0.241 0.000 1.237 59 P CA -0.363 62.865 63.100 0.214 0.000 0.793 59 P CB 0.536 32.393 31.700 0.261 0.000 0.977 60 S N 0.740 116.523 115.700 0.140 0.000 2.481 60 S HA -0.088 4.382 4.470 0.000 0.000 0.231 60 S C 1.614 176.252 174.600 0.064 0.000 0.996 60 S CA 0.354 58.610 58.200 0.092 0.000 0.942 60 S CB -0.498 62.735 63.200 0.054 0.000 0.768 60 S HN 0.297 nan 8.310 nan 0.000 0.520 61 R N -0.335 120.194 120.500 0.049 0.000 2.120 61 R HA 0.095 4.435 4.340 0.000 0.000 0.234 61 R C -0.387 175.746 176.300 -0.278 0.000 1.123 61 R CA 0.781 56.812 56.100 -0.115 0.000 0.975 61 R CB -0.235 29.952 30.300 -0.188 0.000 0.866 61 R HN 0.432 nan 8.270 nan 0.000 0.446 62 F N 0.501 120.430 119.950 -0.034 0.000 2.420 62 F HA 0.143 4.670 4.527 0.000 0.000 0.352 62 F C 0.209 175.964 175.800 -0.076 0.000 1.108 62 F CA 0.023 57.986 58.000 -0.062 0.000 1.162 62 F CB 1.456 40.440 39.000 -0.027 0.000 1.118 62 F HN -0.227 nan 8.300 nan 0.000 0.510 63 S N 1.601 117.302 115.700 0.002 0.000 2.521 63 S HA 0.770 5.240 4.470 0.000 0.000 0.295 63 S C -0.140 174.411 174.600 -0.081 0.000 1.098 63 S CA -0.984 57.203 58.200 -0.021 0.000 0.999 63 S CB 1.858 65.030 63.200 -0.046 0.000 1.034 63 S HN 0.835 nan 8.310 nan 0.000 0.483 64 G N 1.327 110.104 108.800 -0.039 0.000 2.470 64 G HA2 0.629 4.589 3.960 0.000 0.000 0.320 64 G HA3 0.629 4.589 3.960 0.000 0.000 0.320 64 G C -0.799 174.128 174.900 0.045 0.000 1.245 64 G CA -0.676 44.397 45.100 -0.045 0.000 0.935 64 G HN 0.725 nan 8.290 nan 0.000 0.476 65 S N -0.118 115.626 115.700 0.074 0.000 2.549 65 S HA 0.958 5.428 4.470 0.000 0.000 0.280 65 S C -0.092 174.582 174.600 0.125 0.000 1.109 65 S CA -0.396 57.850 58.200 0.077 0.000 0.905 65 S CB 2.035 65.245 63.200 0.015 0.000 1.081 65 S HN 2.274 nan 8.310 nan 0.000 0.477 66 G N 0.016 108.835 108.800 0.032 0.000 2.428 66 G HA2 0.397 4.357 3.960 0.000 0.000 0.681 66 G HA3 0.397 4.357 3.960 0.000 0.000 0.681 66 G C -0.900 173.839 174.900 -0.268 0.000 1.340 66 G CA -0.254 44.735 45.100 -0.185 0.000 0.915 66 G HN 1.463 nan 8.290 nan 0.000 0.645 67 S N -0.427 114.887 115.700 -0.643 0.000 2.543 67 S HA 0.893 5.363 4.470 0.000 0.000 0.274 67 S C 0.761 175.036 174.600 -0.542 0.000 1.149 67 S CA 1.394 59.350 58.200 -0.407 0.000 0.866 67 S CB 1.032 64.186 63.200 -0.077 0.000 1.111 67 S HN 3.037 nan 8.310 nan 0.000 0.457 68 G N 2.812 111.488 108.800 -0.206 0.000 2.742 68 G HA2 -0.278 3.682 3.960 0.000 0.000 0.255 68 G HA3 -0.278 3.682 3.960 0.000 0.000 0.255 68 G C 0.866 175.804 174.900 0.062 0.000 1.322 68 G CA 1.176 46.242 45.100 -0.057 0.000 0.967 68 G HN 1.782 nan 8.290 nan 0.000 0.556 69 T N -1.013 113.531 114.554 -0.016 0.000 3.015 69 T HA 0.416 4.766 4.350 0.000 0.000 0.250 69 T C 0.202 174.997 174.700 0.158 0.000 1.057 69 T CA 1.417 63.602 62.100 0.140 0.000 1.066 69 T CB 0.271 69.178 68.868 0.066 0.000 0.959 69 T HN 0.550 nan 8.240 nan 0.000 0.488 70 D N 0.979 121.291 120.400 -0.146 0.000 2.408 70 D HA 0.589 5.229 4.640 0.000 0.000 0.243 70 D C -1.271 174.796 176.300 -0.389 0.000 1.075 70 D CA -0.428 53.516 54.000 -0.093 0.000 0.832 70 D CB 0.915 41.672 40.800 -0.072 0.000 1.162 70 D HN 0.193 nan 8.370 nan 0.000 0.515 71 F N 0.415 120.439 119.950 0.124 0.000 2.551 71 F HA 0.678 5.205 4.527 0.000 0.000 0.316 71 F C 0.494 176.501 175.800 0.345 0.000 1.089 71 F CA -0.884 57.246 58.000 0.217 0.000 0.915 71 F CB 2.595 41.734 39.000 0.232 0.000 1.186 71 F HN 0.062 nan 8.300 nan 0.000 0.456 72 T N 3.255 118.062 114.554 0.421 0.000 2.909 72 T HA 0.619 4.969 4.350 0.000 0.000 0.299 72 T C -1.825 172.795 174.700 -0.133 0.000 1.073 72 T CA -0.586 61.646 62.100 0.221 0.000 0.999 72 T CB 1.238 70.156 68.868 0.083 0.000 1.098 72 T HN 0.640 nan 8.240 nan 0.000 0.477 73 L N 3.120 124.017 121.223 -0.544 0.000 2.325 73 L HA 0.687 5.027 4.340 0.000 0.000 0.281 73 L C -0.263 176.353 176.870 -0.423 0.000 1.004 73 L CA -0.473 53.871 54.840 -0.827 0.000 0.823 73 L CB 1.727 42.882 42.059 -1.507 0.000 1.236 73 L HN 0.603 nan 8.230 nan 0.000 0.415 74 S N 4.534 120.056 115.700 -0.298 0.000 2.489 74 S HA 0.674 5.144 4.470 0.000 0.000 0.291 74 S C -0.527 173.894 174.600 -0.298 0.000 1.151 74 S CA -0.448 57.612 58.200 -0.233 0.000 1.082 74 S CB 0.946 64.051 63.200 -0.158 0.000 1.019 74 S HN 0.488 nan 8.310 nan 0.000 0.492 75 I N 4.573 124.942 120.570 -0.335 0.000 2.476 75 I HA 0.308 4.478 4.170 0.000 0.000 0.281 75 I C 0.543 176.456 176.117 -0.339 0.000 1.040 75 I CA -0.453 60.541 61.300 -0.510 0.000 1.094 75 I CB 1.698 39.345 38.000 -0.588 0.000 1.219 75 I HN 0.566 nan 8.210 nan 0.000 0.450 76 N N 2.383 120.901 118.700 -0.304 0.000 2.188 76 N HA -0.016 4.724 4.740 0.000 0.000 0.184 76 N C 0.036 175.450 175.510 -0.159 0.000 1.018 76 N CA 0.857 53.792 53.050 -0.192 0.000 0.858 76 N CB 0.224 38.623 38.487 -0.146 0.000 0.989 76 N HN 0.407 nan 8.380 nan 0.000 0.426 77 S N -0.249 115.347 115.700 -0.173 0.000 2.575 77 S HA 0.373 4.843 4.470 0.000 0.000 0.278 77 S C -0.646 173.876 174.600 -0.131 0.000 1.139 77 S CA -0.669 57.460 58.200 -0.118 0.000 0.954 77 S CB 2.875 66.026 63.200 -0.083 0.000 1.054 77 S HN -0.210 nan 8.310 nan 0.000 0.483 78 V N 3.838 123.692 119.914 -0.101 0.000 2.461 78 V HA 0.341 4.461 4.120 0.000 0.000 0.275 78 V C 0.061 176.133 176.094 -0.037 0.000 1.047 78 V CA 0.042 62.295 62.300 -0.077 0.000 0.955 78 V CB 1.074 32.855 31.823 -0.070 0.000 0.988 78 V HN 0.830 nan 8.190 nan 0.000 0.471 79 E N 2.114 122.320 120.200 0.009 0.000 2.244 79 E HA 0.310 4.660 4.350 0.000 0.000 0.266 79 E C 0.898 177.551 176.600 0.088 0.000 0.914 79 E CA -0.100 56.319 56.400 0.033 0.000 0.794 79 E CB 1.875 31.607 29.700 0.052 0.000 1.210 79 E HN 0.798 nan 8.360 nan 0.000 0.414 80 T N -1.176 113.404 114.554 0.043 0.000 2.624 80 T HA -0.341 4.009 4.350 0.000 0.000 0.268 80 T C 1.624 176.511 174.700 0.311 0.000 1.041 80 T CA 1.961 64.095 62.100 0.056 0.000 1.159 80 T CB -0.293 68.539 68.868 -0.059 0.000 0.863 80 T HN 0.725 nan 8.240 nan 0.000 0.434 81 E N 1.586 121.932 120.200 0.243 0.000 2.273 81 E HA -0.236 4.114 4.350 0.000 0.000 0.198 81 E C 1.113 177.885 176.600 0.286 0.000 1.002 81 E CA 1.572 58.116 56.400 0.241 0.000 0.828 81 E CB -0.366 29.432 29.700 0.164 0.000 0.747 81 E HN 0.531 nan 8.360 nan 0.000 0.491 82 D N 0.376 120.986 120.400 0.351 0.000 2.347 82 D HA -0.006 4.634 4.640 0.000 0.000 0.213 82 D C 0.321 176.922 176.300 0.502 0.000 0.985 82 D CA 0.264 54.523 54.000 0.431 0.000 0.879 82 D CB -0.267 40.754 40.800 0.367 0.000 0.919 82 D HN 0.302 nan 8.370 nan 0.000 0.526 83 F N 0.548 120.617 119.950 0.199 0.000 2.420 83 F HA 0.643 5.170 4.527 0.000 0.000 0.352 83 F C 0.613 176.513 175.800 0.167 0.000 1.108 83 F CA -0.915 57.201 58.000 0.192 0.000 1.162 83 F CB 0.902 39.968 39.000 0.111 0.000 1.118 83 F HN -0.054 nan 8.300 nan 0.000 0.510 84 G N 3.706 112.596 108.800 0.151 0.000 2.336 84 G HA2 0.286 4.246 3.960 0.000 0.000 0.286 84 G HA3 0.286 4.246 3.960 0.000 0.000 0.286 84 G C -1.957 173.014 174.900 0.118 0.000 1.269 84 G CA -1.163 43.930 45.100 -0.012 0.000 0.873 84 G HN 0.866 nan 8.290 nan 0.000 0.494 85 M N 0.106 119.704 119.600 -0.004 0.000 2.318 85 M HA 0.699 5.179 4.480 0.000 0.000 0.347 85 M C -1.549 174.642 176.300 -0.182 0.000 1.175 85 M CA -0.640 54.631 55.300 -0.048 0.000 1.075 85 M CB 1.413 33.892 32.600 -0.203 0.000 1.614 85 M HN 0.469 nan 8.290 nan 0.000 0.456 86 Y N 3.521 123.757 120.300 -0.107 0.000 2.328 86 Y HA 0.517 5.067 4.550 0.000 0.000 0.336 86 Y C -1.245 174.636 175.900 -0.032 0.000 0.960 86 Y CA -0.548 57.621 58.100 0.114 0.000 1.134 86 Y CB 0.960 39.564 38.460 0.239 0.000 1.166 86 Y HN 0.450 nan 8.280 nan 0.000 0.464 87 F N 2.188 122.368 119.950 0.383 0.000 2.532 87 F HA 0.643 5.170 4.527 0.000 0.000 0.321 87 F C -0.029 175.895 175.800 0.206 0.000 1.089 87 F CA -1.379 56.790 58.000 0.281 0.000 0.926 87 F CB 1.213 40.355 39.000 0.238 0.000 1.168 87 F HN 0.490 nan 8.300 nan 0.000 0.459 88 c N 1.630 120.290 118.600 0.100 0.000 2.391 88 c HA 0.846 5.416 4.570 0.000 0.000 0.339 88 c C -0.650 173.365 174.090 -0.124 0.000 1.205 88 c CA -0.613 55.457 56.329 -0.432 0.000 1.937 88 c CB 1.357 43.241 42.510 -1.044 0.000 2.341 88 c HN 0.891 nan 8.230 nan 0.000 0.516 89 Q N 1.834 121.498 119.800 -0.227 0.000 2.345 89 Q HA 0.480 4.820 4.340 0.000 0.000 0.275 89 Q C -1.590 174.181 176.000 -0.381 0.000 1.063 89 Q CA -0.076 55.519 55.803 -0.345 0.000 0.819 89 Q CB 2.367 30.859 28.738 -0.410 0.000 1.356 89 Q HN 0.969 nan 8.270 nan 0.000 0.418 90 Q N 1.245 120.789 119.800 -0.428 0.000 2.290 90 Q HA 0.425 4.765 4.340 0.000 0.000 0.259 90 Q C -0.610 175.187 176.000 -0.338 0.000 0.941 90 Q CA -0.097 55.474 55.803 -0.387 0.000 0.912 90 Q CB 1.786 30.320 28.738 -0.341 0.000 1.244 90 Q HN 0.609 nan 8.270 nan 0.000 0.441 91 S N 2.170 117.718 115.700 -0.255 0.000 2.502 91 S HA -0.031 4.439 4.470 0.000 0.000 0.215 91 S C 1.340 175.763 174.600 -0.295 0.000 1.009 91 S CA 0.271 58.294 58.200 -0.294 0.000 0.908 91 S CB -0.458 62.682 63.200 -0.101 0.000 0.801 91 S HN 0.809 nan 8.310 nan 0.000 0.505 92 N N 1.784 120.372 118.700 -0.188 0.000 2.103 92 N HA -0.191 4.549 4.740 0.000 0.000 0.200 92 N C -0.287 175.163 175.510 -0.100 0.000 1.016 92 N CA 1.674 54.659 53.050 -0.108 0.000 0.890 92 N CB -0.077 38.359 38.487 -0.084 0.000 1.075 92 N HN 0.367 nan 8.380 nan 0.000 0.506 93 S N -1.263 114.361 115.700 -0.127 0.000 2.541 93 S HA 0.310 4.780 4.470 0.000 0.000 0.280 93 S C -1.310 173.245 174.600 -0.076 0.000 1.112 93 S CA -0.690 57.486 58.200 -0.040 0.000 0.925 93 S CB 1.453 64.663 63.200 0.015 0.000 1.067 93 S HN 0.231 nan 8.310 nan 0.000 0.479 94 W N 4.297 125.584 121.300 -0.022 0.000 2.238 94 W HA 0.297 4.957 4.660 0.000 0.000 0.321 94 W C -2.317 174.191 176.519 -0.018 0.000 1.293 94 W CA -1.768 55.564 57.345 -0.023 0.000 1.204 94 W CB 0.365 29.817 29.460 -0.015 0.000 1.167 94 W HN 0.402 nan 8.180 nan 0.000 0.553 95 P HA 0.196 nan 4.420 nan 0.000 0.282 95 P C -0.391 176.905 177.300 -0.006 0.000 1.262 95 P CA -0.205 62.997 63.100 0.170 0.000 0.773 95 P CB 0.833 32.600 31.700 0.112 0.000 0.879 96 L N 2.744 123.890 121.223 -0.128 0.000 2.559 96 L HA 0.146 4.486 4.340 0.000 0.000 0.282 96 L C 1.192 177.944 176.870 -0.196 0.000 1.232 96 L CA 0.609 55.262 54.840 -0.311 0.000 0.885 96 L CB -0.539 41.276 42.059 -0.407 0.000 1.131 96 L HN 0.506 nan 8.230 nan 0.000 0.498 97 T N -0.944 113.445 114.554 -0.274 0.000 2.907 97 T HA 0.754 5.104 4.350 0.000 0.000 0.292 97 T C -0.586 173.929 174.700 -0.310 0.000 1.043 97 T CA -0.778 61.235 62.100 -0.146 0.000 1.003 97 T CB 1.675 70.508 68.868 -0.059 0.000 1.084 97 T HN 0.164 nan 8.240 nan 0.000 0.483 98 F N -0.219 119.693 119.950 -0.063 0.000 2.639 98 F HA 0.788 5.315 4.527 0.000 0.000 0.339 98 F C 0.973 176.770 175.800 -0.004 0.000 1.071 98 F CA -0.967 57.010 58.000 -0.040 0.000 0.994 98 F CB 1.447 40.420 39.000 -0.045 0.000 1.341 98 F HN 0.984 nan 8.300 nan 0.000 0.498 99 G N -0.504 108.438 108.800 0.236 0.000 2.412 99 G HA2 0.433 4.393 3.960 0.000 0.000 0.318 99 G HA3 0.433 4.393 3.960 0.000 0.000 0.318 99 G C 0.859 175.888 174.900 0.216 0.000 1.146 99 G CA -0.281 44.906 45.100 0.145 0.000 0.882 99 G HN 0.924 nan 8.290 nan 0.000 0.501 100 G N -0.006 108.877 108.800 0.137 0.000 2.545 100 G HA2 0.323 4.283 3.960 0.000 0.000 0.222 100 G HA3 0.323 4.283 3.960 0.000 0.000 0.222 100 G C 1.083 176.024 174.900 0.067 0.000 1.126 100 G CA 1.254 46.423 45.100 0.115 0.000 0.754 100 G HN 2.141 nan 8.290 nan 0.000 0.583 101 G N -2.542 106.220 108.800 -0.063 0.000 2.640 101 G HA2 0.269 4.229 3.960 0.000 0.000 0.686 101 G HA3 0.269 4.229 3.960 0.000 0.000 0.686 101 G C -0.637 174.151 174.900 -0.186 0.000 1.229 101 G CA -0.078 44.766 45.100 -0.427 0.000 0.796 101 G HN 0.823 nan 8.290 nan 0.000 0.654 102 S N 1.206 116.814 115.700 -0.153 0.000 2.667 102 S HA 0.443 4.913 4.470 0.000 0.000 0.304 102 S C 0.215 174.845 174.600 0.050 0.000 1.135 102 S CA -0.664 57.545 58.200 0.015 0.000 1.125 102 S CB 1.317 64.579 63.200 0.104 0.000 0.996 102 S HN 0.668 nan 8.310 nan 0.000 0.474 103 K N 3.321 123.744 120.400 0.038 0.000 2.297 103 K HA 0.418 4.738 4.320 0.000 0.000 0.286 103 K C -0.999 175.692 176.600 0.152 0.000 1.053 103 K CA -0.262 56.078 56.287 0.088 0.000 0.940 103 K CB 0.473 33.020 32.500 0.079 0.000 1.019 103 K HN 0.474 nan 8.250 nan 0.000 0.475 104 L N 2.986 124.348 121.223 0.231 0.000 2.334 104 L HA 0.415 4.755 4.340 0.000 0.000 0.276 104 L C -0.219 176.824 176.870 0.290 0.000 1.014 104 L CA -0.370 54.604 54.840 0.223 0.000 0.815 104 L CB 1.834 44.018 42.059 0.207 0.000 1.268 104 L HN 0.661 nan 8.230 nan 0.000 0.428 105 E N 2.029 122.369 120.200 0.233 0.000 2.312 105 E HA 0.439 4.789 4.350 0.000 0.000 0.267 105 E C -1.333 175.322 176.600 0.091 0.000 0.894 105 E CA -0.888 55.659 56.400 0.244 0.000 0.773 105 E CB 1.802 31.652 29.700 0.250 0.000 1.241 105 E HN 0.295 nan 8.360 nan 0.000 0.432 106 I N 3.633 124.155 120.570 -0.080 0.000 2.301 106 I HA 0.156 4.326 4.170 0.000 0.000 0.292 106 I C 0.110 176.123 176.117 -0.173 0.000 1.046 106 I CA -0.493 60.664 61.300 -0.238 0.000 1.282 106 I CB 0.338 37.998 38.000 -0.566 0.000 1.409 106 I HN 0.377 nan 8.210 nan 0.000 0.484 107 K N 8.205 128.536 120.400 -0.115 0.000 2.316 107 K HA 0.390 4.710 4.320 0.000 0.000 0.289 107 K C -0.132 176.312 176.600 -0.259 0.000 1.070 107 K CA -0.241 55.986 56.287 -0.099 0.000 0.928 107 K CB 0.540 33.047 32.500 0.011 0.000 1.039 107 K HN 0.680 nan 8.250 nan 0.000 0.480 108 R N 2.652 122.833 120.500 -0.530 0.000 2.930 108 R HA 0.801 5.141 4.340 0.000 0.000 0.257 108 R C -0.820 175.264 176.300 -0.359 0.000 1.107 108 R CA -0.927 54.889 56.100 -0.473 0.000 0.999 108 R CB 0.503 30.445 30.300 -0.595 0.000 1.209 108 R HN 0.422 nan 8.270 nan 0.000 0.486 109 A N 0.712 123.429 122.820 -0.172 0.000 2.386 109 A HA 0.233 4.553 4.320 0.000 0.000 0.246 109 A C -0.648 177.010 177.584 0.123 0.000 1.089 109 A CA -0.271 51.761 52.037 -0.009 0.000 0.790 109 A CB -0.214 18.798 19.000 0.021 0.000 1.042 109 A HN 0.736 nan 8.150 nan 0.000 0.497 110 D N -0.117 120.439 120.400 0.260 0.000 2.382 110 D HA 0.492 5.132 4.640 0.000 0.000 0.240 110 D C 0.035 176.522 176.300 0.312 0.000 1.146 110 D CA 1.481 55.723 54.000 0.404 0.000 0.897 110 D CB 0.859 41.828 40.800 0.282 0.000 1.197 110 D HN 0.803 nan 8.370 nan 0.000 0.432 111 A N 0.577 123.630 122.820 0.388 0.000 2.488 111 A HA 0.672 4.992 4.320 0.000 0.000 0.295 111 A C -0.740 177.000 177.584 0.261 0.000 1.045 111 A CA -0.696 51.505 52.037 0.274 0.000 0.703 111 A CB 1.298 20.445 19.000 0.245 0.000 1.271 111 A HN 0.556 nan 8.150 nan 0.000 0.400 112 A N 3.965 126.896 122.820 0.185 0.000 2.388 112 A HA 0.729 5.049 4.320 0.000 0.000 0.257 112 A C -2.134 175.506 177.584 0.095 0.000 1.095 112 A CA -1.225 50.889 52.037 0.129 0.000 0.791 112 A CB -0.341 18.724 19.000 0.108 0.000 1.029 112 A HN 0.597 nan 8.150 nan 0.000 0.489 113 P HA 0.262 nan 4.420 nan 0.000 0.274 113 P C -0.532 176.807 177.300 0.065 0.000 1.237 113 P CA 0.017 63.171 63.100 0.090 0.000 0.793 113 P CB 0.703 32.380 31.700 -0.039 0.000 0.977 114 T N 0.881 115.487 114.554 0.086 0.000 2.770 114 T HA 0.414 4.764 4.350 0.000 0.000 0.283 114 T C -0.186 174.561 174.700 0.078 0.000 0.988 114 T CA -0.516 61.625 62.100 0.067 0.000 0.957 114 T CB 0.936 69.847 68.868 0.072 0.000 0.930 114 T HN 0.384 nan 8.240 nan 0.000 0.443 115 V N 2.462 122.399 119.914 0.039 0.000 2.715 115 V HA 0.969 5.089 4.120 0.000 0.000 0.310 115 V C -0.641 175.458 176.094 0.007 0.000 1.054 115 V CA -0.566 61.752 62.300 0.030 0.000 0.928 115 V CB 1.933 33.737 31.823 -0.032 0.000 1.007 115 V HN 0.979 nan 8.190 nan 0.000 0.437 116 S N 5.939 121.640 115.700 0.002 0.000 2.540 116 S HA 0.755 5.225 4.470 0.000 0.000 0.275 116 S C -0.908 173.541 174.600 -0.253 0.000 1.123 116 S CA -0.640 57.468 58.200 -0.154 0.000 0.907 116 S CB 1.707 64.826 63.200 -0.135 0.000 1.081 116 S HN 1.112 nan 8.310 nan 0.000 0.476 117 I N 1.918 122.247 120.570 -0.402 0.000 2.569 117 I HA 0.683 4.853 4.170 0.000 0.000 0.296 117 I C -1.930 173.816 176.117 -0.619 0.000 1.028 117 I CA -1.328 59.819 61.300 -0.255 0.000 1.082 117 I CB 1.395 39.422 38.000 0.044 0.000 1.264 117 I HN 0.745 nan 8.210 nan 0.000 0.429 118 F N 7.541 127.407 119.950 -0.140 0.000 2.539 118 F HA 0.495 5.022 4.527 0.000 0.000 0.328 118 F C -2.216 173.356 175.800 -0.379 0.000 1.148 118 F CA -2.002 55.829 58.000 -0.282 0.000 0.940 118 F CB 1.449 40.292 39.000 -0.262 0.000 1.194 118 F HN 0.224 nan 8.300 nan 0.000 0.438 119 P HA 0.186 nan 4.420 nan 0.000 0.274 119 P C -2.627 174.492 177.300 -0.302 0.000 1.256 119 P CA -1.423 61.314 63.100 -0.606 0.000 0.795 119 P CB 0.194 31.389 31.700 -0.842 0.000 1.038 120 P HA 0.001 nan 4.420 nan 0.000 0.269 120 P C 0.119 177.278 177.300 -0.235 0.000 1.209 120 P CA 0.246 63.132 63.100 -0.357 0.000 0.776 120 P CB 0.169 31.520 31.700 -0.582 0.000 0.876 121 S N 0.571 116.166 115.700 -0.174 0.000 2.593 121 S HA 0.119 4.589 4.470 0.000 0.000 0.269 121 S C 1.339 175.878 174.600 -0.102 0.000 1.334 121 S CA -0.110 58.021 58.200 -0.114 0.000 1.015 121 S CB 0.160 63.305 63.200 -0.092 0.000 0.912 121 S HN 0.547 nan 8.310 nan 0.000 0.541 122 S N -0.142 115.520 115.700 -0.064 0.000 2.562 122 S HA 0.050 4.521 4.470 0.000 0.000 0.221 122 S C 0.898 175.477 174.600 -0.036 0.000 0.975 122 S CA 0.104 58.281 58.200 -0.039 0.000 0.918 122 S CB -0.361 62.827 63.200 -0.019 0.000 0.772 122 S HN 0.682 nan 8.310 nan 0.000 0.531 123 E N 1.844 122.017 120.200 -0.046 0.000 2.140 123 E HA 0.036 4.386 4.350 0.000 0.000 0.191 123 E C 2.095 178.665 176.600 -0.049 0.000 0.973 123 E CA 0.907 57.283 56.400 -0.041 0.000 0.829 123 E CB -0.493 29.182 29.700 -0.042 0.000 0.781 123 E HN 0.772 nan 8.360 nan 0.000 0.466 124 Q N 0.576 120.335 119.800 -0.068 0.000 1.994 124 Q HA -0.055 4.285 4.340 0.000 0.000 0.198 124 Q C 2.075 178.029 176.000 -0.075 0.000 0.976 124 Q CA 1.004 56.757 55.803 -0.082 0.000 0.828 124 Q CB -0.203 28.466 28.738 -0.115 0.000 0.894 124 Q HN 0.218 nan 8.270 nan 0.000 0.432 125 L N 0.805 121.978 121.223 -0.082 0.000 2.151 125 L HA -0.277 4.063 4.340 0.000 0.000 0.215 125 L C 2.387 179.240 176.870 -0.027 0.000 1.084 125 L CA 1.758 56.564 54.840 -0.056 0.000 0.764 125 L CB -0.925 41.108 42.059 -0.044 0.000 0.891 125 L HN 0.439 nan 8.230 nan 0.000 0.435 126 T N -2.006 112.532 114.554 -0.026 0.000 2.821 126 T HA -0.130 4.220 4.350 0.000 0.000 0.267 126 T C 1.849 176.541 174.700 -0.014 0.000 1.046 126 T CA 1.408 63.499 62.100 -0.015 0.000 1.139 126 T CB -0.174 68.686 68.868 -0.013 0.000 0.871 126 T HN 0.232 nan 8.240 nan 0.000 0.454 127 S N 0.351 116.039 115.700 -0.021 0.000 2.660 127 S HA 0.303 4.773 4.470 0.000 0.000 0.228 127 S C 1.838 176.426 174.600 -0.019 0.000 0.966 127 S CA 0.465 58.653 58.200 -0.021 0.000 0.940 127 S CB -0.640 62.543 63.200 -0.029 0.000 0.773 127 S HN 0.813 nan 8.310 nan 0.000 0.535 128 G N 0.821 109.612 108.800 -0.015 0.000 2.168 128 G HA2 -0.193 3.767 3.960 0.000 0.000 0.263 128 G HA3 -0.193 3.767 3.960 0.000 0.000 0.263 128 G C 0.210 175.101 174.900 -0.014 0.000 0.977 128 G CA 0.020 45.115 45.100 -0.008 0.000 0.659 128 G HN 0.849 nan 8.290 nan 0.000 0.533 129 G N -1.269 107.508 108.800 -0.038 0.000 2.498 129 G HA2 0.913 4.873 3.960 0.000 0.000 0.312 129 G HA3 0.913 4.873 3.960 0.000 0.000 0.312 129 G C -0.546 174.285 174.900 -0.114 0.000 1.230 129 G CA -0.085 44.981 45.100 -0.058 0.000 0.968 129 G HN 1.627 nan 8.290 nan 0.000 0.481 130 A N 0.450 123.181 122.820 -0.148 0.000 2.402 130 A HA 0.754 5.074 4.320 0.000 0.000 0.291 130 A C -0.360 177.070 177.584 -0.256 0.000 1.051 130 A CA -0.498 51.364 52.037 -0.293 0.000 0.716 130 A CB 1.473 20.168 19.000 -0.508 0.000 1.223 130 A HN 0.804 nan 8.150 nan 0.000 0.425 131 S N 0.883 116.427 115.700 -0.260 0.000 2.454 131 S HA 0.666 5.136 4.470 0.000 0.000 0.306 131 S C -0.325 174.121 174.600 -0.257 0.000 1.100 131 S CA -0.557 57.506 58.200 -0.228 0.000 1.087 131 S CB 1.553 64.653 63.200 -0.167 0.000 1.019 131 S HN 0.727 nan 8.310 nan 0.000 0.480 132 V N 3.098 122.847 119.914 -0.274 0.000 2.495 132 V HA 0.635 4.755 4.120 0.000 0.000 0.298 132 V C -0.477 175.537 176.094 -0.133 0.000 1.031 132 V CA -0.694 61.493 62.300 -0.189 0.000 0.871 132 V CB 1.550 33.252 31.823 -0.201 0.000 0.988 132 V HN 0.660 nan 8.190 nan 0.000 0.432 133 V N 3.108 123.063 119.914 0.068 0.000 2.656 133 V HA 0.468 4.588 4.120 0.000 0.000 0.307 133 V C -0.539 175.694 176.094 0.233 0.000 1.051 133 V CA -0.437 61.922 62.300 0.099 0.000 0.893 133 V CB 2.096 33.837 31.823 -0.136 0.000 0.999 133 V HN 1.010 nan 8.190 nan 0.000 0.426 134 c N 5.295 124.057 118.600 0.270 0.000 2.379 134 c HA 0.748 5.318 4.570 0.000 0.000 0.323 134 c C -0.661 173.462 174.090 0.055 0.000 1.262 134 c CA -0.675 55.724 56.329 0.116 0.000 1.581 134 c CB 0.420 42.959 42.510 0.048 0.000 2.221 134 c HN 0.670 nan 8.230 nan 0.000 0.497 135 F N 5.447 125.517 119.950 0.199 0.000 2.421 135 F HA 0.604 5.131 4.527 0.000 0.000 0.337 135 F C 0.056 175.901 175.800 0.076 0.000 1.105 135 F CA -1.144 56.942 58.000 0.143 0.000 1.049 135 F CB 1.005 40.115 39.000 0.184 0.000 1.139 135 F HN 0.101 nan 8.300 nan 0.000 0.479 136 L N 4.458 125.832 121.223 0.252 0.000 2.337 136 L HA 0.361 4.701 4.340 0.000 0.000 0.269 136 L C -0.507 176.551 176.870 0.312 0.000 1.018 136 L CA -0.427 54.505 54.840 0.153 0.000 0.876 136 L CB 0.507 42.541 42.059 -0.040 0.000 1.236 136 L HN 0.536 nan 8.230 nan 0.000 0.436 137 N N 3.851 122.703 118.700 0.252 0.000 2.430 137 N HA 0.274 5.014 4.740 0.000 0.000 0.292 137 N C -0.118 175.495 175.510 0.172 0.000 1.051 137 N CA -0.337 52.827 53.050 0.191 0.000 0.917 137 N CB 1.623 40.182 38.487 0.120 0.000 1.164 137 N HN 0.389 nan 8.380 nan 0.000 0.484 138 N N 1.430 120.164 118.700 0.058 0.000 2.614 138 N HA -0.218 4.522 4.740 0.000 0.000 0.276 138 N C -0.988 174.573 175.510 0.085 0.000 1.119 138 N CA 0.845 53.898 53.050 0.004 0.000 0.742 138 N CB -1.256 37.246 38.487 0.025 0.000 0.900 138 N HN 0.413 nan 8.380 nan 0.000 0.549 139 F N -0.637 119.355 119.950 0.069 0.000 2.556 139 F HA 0.822 5.349 4.527 0.000 0.000 0.327 139 F C -0.453 175.478 175.800 0.218 0.000 1.059 139 F CA -1.401 56.605 58.000 0.009 0.000 0.953 139 F CB 1.279 40.106 39.000 -0.288 0.000 1.227 139 F HN 0.095 nan 8.300 nan 0.000 0.478 140 Y N 2.552 123.069 120.300 0.362 0.000 2.390 140 Y HA 0.461 5.011 4.550 0.000 0.000 0.324 140 Y C -3.034 173.200 175.900 0.557 0.000 1.151 140 Y CA -2.287 56.065 58.100 0.420 0.000 1.053 140 Y CB 2.319 40.911 38.460 0.221 0.000 1.277 140 Y HN 0.556 nan 8.280 nan 0.000 0.432 141 P HA 0.101 nan 4.420 nan 0.000 0.275 141 P C -0.087 177.245 177.300 0.053 0.000 1.266 141 P CA -0.127 62.539 63.100 -0.724 0.000 0.793 141 P CB 1.532 32.926 31.700 -0.510 0.000 1.074 142 K N -0.128 120.179 120.400 -0.155 0.000 2.147 142 K HA -0.076 4.244 4.320 0.000 0.000 0.205 142 K C 0.176 176.970 176.600 0.324 0.000 1.049 142 K CA 1.048 57.291 56.287 -0.073 0.000 0.936 142 K CB -0.270 31.683 32.500 -0.912 0.000 0.722 142 K HN 0.439 nan 8.250 nan 0.000 0.446 143 D N 1.673 122.142 120.400 0.114 0.000 2.346 143 D HA 0.057 4.697 4.640 0.000 0.000 0.260 143 D C -0.301 176.151 176.300 0.254 0.000 1.252 143 D CA 0.468 54.530 54.000 0.103 0.000 0.895 143 D CB 0.860 41.641 40.800 -0.031 0.000 1.097 143 D HN 0.240 nan 8.370 nan 0.000 0.489 144 I N 1.756 122.510 120.570 0.306 0.000 2.769 144 I HA 0.235 4.405 4.170 0.000 0.000 0.298 144 I C -1.344 174.868 176.117 0.157 0.000 1.128 144 I CA -0.833 60.551 61.300 0.141 0.000 1.031 144 I CB 2.559 40.358 38.000 -0.335 0.000 1.235 144 I HN 0.154 nan 8.210 nan 0.000 0.423 145 N N 6.311 125.039 118.700 0.046 0.000 2.354 145 N HA 0.492 5.232 4.740 0.000 0.000 0.287 145 N C -1.928 173.562 175.510 -0.032 0.000 1.016 145 N CA -0.329 52.750 53.050 0.048 0.000 0.871 145 N CB 2.164 40.672 38.487 0.036 0.000 1.299 145 N HN 0.361 nan 8.380 nan 0.000 0.482 146 V N 3.468 123.363 119.914 -0.031 0.000 2.448 146 V HA 0.439 4.559 4.120 0.000 0.000 0.295 146 V C -0.257 175.783 176.094 -0.090 0.000 1.025 146 V CA -0.820 61.410 62.300 -0.117 0.000 0.859 146 V CB 1.304 33.023 31.823 -0.174 0.000 0.988 146 V HN 0.637 nan 8.190 nan 0.000 0.431 147 K N 2.581 122.881 120.400 -0.166 0.000 2.316 147 K HA 0.661 4.981 4.320 0.000 0.000 0.251 147 K C -1.629 174.852 176.600 -0.199 0.000 0.934 147 K CA -0.783 55.452 56.287 -0.088 0.000 0.802 147 K CB 2.030 34.513 32.500 -0.027 0.000 1.171 147 K HN 0.471 nan 8.250 nan 0.000 0.426 148 W N 1.686 122.991 121.300 0.008 0.000 2.381 148 W HA 0.393 5.053 4.660 0.000 0.000 0.329 148 W C -0.091 176.420 176.519 -0.014 0.000 1.157 148 W CA -0.332 57.021 57.345 0.014 0.000 1.240 148 W CB 1.460 30.944 29.460 0.039 0.000 1.199 148 W HN 0.328 nan 8.180 nan 0.000 0.579 149 K N 2.888 123.409 120.400 0.200 0.000 2.507 149 K HA 0.452 4.772 4.320 0.000 0.000 0.251 149 K C -1.603 174.995 176.600 -0.004 0.000 0.943 149 K CA -1.047 55.269 56.287 0.047 0.000 0.794 149 K CB 2.097 34.582 32.500 -0.024 0.000 1.188 149 K HN 0.158 nan 8.250 nan 0.000 0.428 150 I N 3.118 123.616 120.570 -0.120 0.000 2.382 150 I HA 0.139 4.309 4.170 0.000 0.000 0.285 150 I C -0.387 175.537 176.117 -0.322 0.000 1.007 150 I CA -0.157 60.937 61.300 -0.343 0.000 1.142 150 I CB 1.286 39.033 38.000 -0.422 0.000 1.289 150 I HN 0.620 nan 8.210 nan 0.000 0.453 151 D N 5.582 125.773 120.400 -0.348 0.000 2.772 151 D HA -0.199 4.441 4.640 0.000 0.000 0.233 151 D C 1.302 177.517 176.300 -0.141 0.000 1.143 151 D CA 1.664 55.535 54.000 -0.214 0.000 0.700 151 D CB -0.942 39.763 40.800 -0.159 0.000 1.076 151 D HN 1.099 nan 8.370 nan 0.000 0.430 152 G N -1.835 106.889 108.800 -0.126 0.000 2.284 152 G HA2 -0.302 3.658 3.960 0.000 0.000 0.247 152 G HA3 -0.302 3.658 3.960 0.000 0.000 0.247 152 G C 0.417 175.279 174.900 -0.064 0.000 1.012 152 G CA 0.479 45.529 45.100 -0.084 0.000 0.618 152 G HN 0.645 nan 8.290 nan 0.000 0.521 153 S N 1.000 116.659 115.700 -0.069 0.000 2.489 153 S HA 0.535 5.005 4.470 0.000 0.000 0.291 153 S C -0.039 174.542 174.600 -0.032 0.000 1.151 153 S CA -0.620 57.552 58.200 -0.047 0.000 1.082 153 S CB 2.164 65.334 63.200 -0.051 0.000 1.019 153 S HN 0.401 nan 8.310 nan 0.000 0.492 154 E N 1.943 122.138 120.200 -0.007 0.000 2.415 154 E HA 0.034 4.384 4.350 0.000 0.000 0.263 154 E C -0.183 176.440 176.600 0.038 0.000 0.995 154 E CA 0.268 56.683 56.400 0.025 0.000 0.915 154 E CB 0.491 30.204 29.700 0.022 0.000 0.951 154 E HN 0.351 nan 8.360 nan 0.000 0.449 155 R N 3.564 124.116 120.500 0.087 0.000 2.409 155 R HA 0.107 4.447 4.340 0.000 0.000 0.313 155 R C 0.062 176.432 176.300 0.117 0.000 0.953 155 R CA -0.186 55.963 56.100 0.081 0.000 0.849 155 R CB 0.769 31.107 30.300 0.063 0.000 1.171 155 R HN 0.563 nan 8.270 nan 0.000 0.458 156 Q N 1.124 120.969 119.800 0.076 0.000 2.324 156 Q HA 0.063 4.403 4.340 0.000 0.000 0.207 156 Q C 0.111 176.145 176.000 0.056 0.000 0.928 156 Q CA 0.346 56.196 55.803 0.077 0.000 0.890 156 Q CB 0.159 28.931 28.738 0.056 0.000 1.001 156 Q HN 0.423 nan 8.270 nan 0.000 0.517 157 N N 0.595 119.316 118.700 0.035 0.000 2.431 157 N HA 0.252 4.992 4.740 0.000 0.000 0.265 157 N C 0.266 175.775 175.510 -0.001 0.000 1.184 157 N CA 1.155 54.216 53.050 0.019 0.000 0.943 157 N CB 0.528 39.025 38.487 0.017 0.000 1.080 157 N HN 0.354 nan 8.380 nan 0.000 0.477 158 G N 1.687 110.484 108.800 -0.004 0.000 2.141 158 G HA2 -0.205 3.755 3.960 0.000 0.000 0.231 158 G HA3 -0.205 3.755 3.960 0.000 0.000 0.231 158 G C -0.399 174.471 174.900 -0.050 0.000 0.984 158 G CA 0.169 45.252 45.100 -0.030 0.000 0.660 158 G HN 0.573 nan 8.290 nan 0.000 0.525 159 V N 1.324 121.230 119.914 -0.013 0.000 2.439 159 V HA 0.743 4.863 4.120 0.000 0.000 0.282 159 V C 0.542 176.667 176.094 0.052 0.000 1.039 159 V CA -0.298 62.005 62.300 0.004 0.000 0.913 159 V CB 1.411 33.292 31.823 0.097 0.000 0.983 159 V HN 0.814 nan 8.190 nan 0.000 0.460 160 L N 2.515 123.770 121.223 0.054 0.000 2.404 160 L HA 0.676 5.016 4.340 0.000 0.000 0.272 160 L C -0.600 176.335 176.870 0.108 0.000 0.980 160 L CA -0.520 54.369 54.840 0.082 0.000 0.836 160 L CB 1.242 43.335 42.059 0.056 0.000 1.238 160 L HN 0.468 nan 8.230 nan 0.000 0.408 161 N N 1.612 120.399 118.700 0.145 0.000 2.456 161 N HA 0.671 5.411 4.740 0.000 0.000 0.296 161 N C -0.935 174.677 175.510 0.169 0.000 1.102 161 N CA -0.785 52.341 53.050 0.127 0.000 0.924 161 N CB 1.890 40.503 38.487 0.209 0.000 1.186 161 N HN 0.644 nan 8.380 nan 0.000 0.492 162 S N 1.061 116.793 115.700 0.054 0.000 2.668 162 S HA 0.373 4.843 4.470 0.000 0.000 0.277 162 S C -1.867 172.741 174.600 0.014 0.000 1.170 162 S CA -0.698 57.592 58.200 0.150 0.000 0.994 162 S CB 0.307 63.590 63.200 0.139 0.000 1.051 162 S HN 0.436 nan 8.310 nan 0.000 0.484 163 W N 2.723 124.108 121.300 0.142 0.000 2.496 163 W HA 0.557 5.217 4.660 0.000 0.000 0.327 163 W C 0.915 177.522 176.519 0.146 0.000 1.086 163 W CA -0.713 56.730 57.345 0.163 0.000 1.222 163 W CB 0.636 30.181 29.460 0.141 0.000 1.304 163 W HN 0.617 nan 8.180 nan 0.000 0.547 164 T N -1.626 113.133 114.554 0.341 0.000 2.862 164 T HA 0.297 4.647 4.350 0.000 0.000 0.276 164 T C 0.010 174.911 174.700 0.335 0.000 0.974 164 T CA -0.718 61.529 62.100 0.244 0.000 0.966 164 T CB 1.481 70.427 68.868 0.130 0.000 1.072 164 T HN 0.379 nan 8.240 nan 0.000 0.538 165 D N -0.182 120.362 120.400 0.239 0.000 2.398 165 D HA 0.099 4.739 4.640 0.000 0.000 0.247 165 D C 0.121 176.507 176.300 0.144 0.000 1.227 165 D CA -0.254 53.900 54.000 0.256 0.000 0.980 165 D CB 0.912 41.811 40.800 0.166 0.000 1.106 165 D HN 0.635 nan 8.370 nan 0.000 0.493 166 Q N 0.955 120.762 119.800 0.012 0.000 2.337 166 Q HA 0.009 4.349 4.340 0.000 0.000 0.270 166 Q C -0.805 175.169 176.000 -0.044 0.000 1.002 166 Q CA -0.157 55.441 55.803 -0.342 0.000 0.888 166 Q CB 0.738 29.302 28.738 -0.290 0.000 1.222 166 Q HN 0.285 nan 8.270 nan 0.000 0.400 167 D N 0.939 121.260 120.400 -0.131 0.000 2.372 167 D HA 0.049 4.690 4.640 0.000 0.000 0.243 167 D C 0.186 176.545 176.300 0.099 0.000 1.121 167 D CA 0.240 54.226 54.000 -0.024 0.000 0.898 167 D CB 1.111 41.865 40.800 -0.076 0.000 1.202 167 D HN 0.463 nan 8.370 nan 0.000 0.428 168 S N 1.385 117.165 115.700 0.132 0.000 2.439 168 S HA -0.037 4.433 4.470 0.000 0.000 0.224 168 S C 1.567 176.222 174.600 0.092 0.000 1.029 168 S CA 0.203 58.544 58.200 0.234 0.000 0.946 168 S CB 0.051 63.345 63.200 0.156 0.000 0.797 168 S HN 0.368 nan 8.310 nan 0.000 0.504 169 K N 2.331 122.747 120.400 0.027 0.000 1.973 169 K HA -0.023 4.297 4.320 0.000 0.000 0.210 169 K C 1.267 177.843 176.600 -0.041 0.000 1.045 169 K CA 1.526 57.810 56.287 -0.006 0.000 0.937 169 K CB -0.468 32.024 32.500 -0.014 0.000 0.721 169 K HN 0.524 nan 8.250 nan 0.000 0.438 170 D N -1.695 118.669 120.400 -0.061 0.000 2.501 170 D HA 0.115 4.755 4.640 0.000 0.000 0.224 170 D C -0.472 175.738 176.300 -0.150 0.000 1.202 170 D CA 0.040 53.983 54.000 -0.094 0.000 0.829 170 D CB 0.453 41.214 40.800 -0.066 0.000 1.023 170 D HN -0.043 nan 8.370 nan 0.000 0.499 171 S N -0.733 114.858 115.700 -0.182 0.000 3.228 171 S HA -0.179 4.291 4.470 0.000 0.000 0.282 171 S C 0.695 175.138 174.600 -0.261 0.000 1.286 171 S CA 1.272 59.309 58.200 -0.272 0.000 1.066 171 S CB -2.313 60.675 63.200 -0.353 0.000 1.277 171 S HN 0.831 nan 8.310 nan 0.000 0.661 172 T N -0.979 113.454 114.554 -0.201 0.000 2.862 172 T HA 0.735 5.085 4.350 0.000 0.000 0.276 172 T C -0.241 174.233 174.700 -0.376 0.000 0.974 172 T CA -0.506 61.498 62.100 -0.161 0.000 0.966 172 T CB 0.909 69.735 68.868 -0.070 0.000 1.072 172 T HN 0.186 nan 8.240 nan 0.000 0.538 173 Y N -1.013 119.112 120.300 -0.292 0.000 2.598 173 Y HA 0.685 5.235 4.550 0.000 0.000 0.340 173 Y C 0.534 175.989 175.900 -0.741 0.000 1.038 173 Y CA -0.881 56.957 58.100 -0.436 0.000 1.100 173 Y CB 2.633 40.813 38.460 -0.465 0.000 1.281 173 Y HN 0.769 nan 8.280 nan 0.000 0.488 174 S N 2.066 117.652 115.700 -0.191 0.000 2.627 174 S HA 0.751 5.221 4.470 0.000 0.000 0.283 174 S C -1.572 173.123 174.600 0.157 0.000 1.127 174 S CA -0.763 57.413 58.200 -0.040 0.000 0.863 174 S CB 1.913 65.111 63.200 -0.003 0.000 1.121 174 S HN 0.574 nan 8.310 nan 0.000 0.479 175 M N 2.195 121.918 119.600 0.204 0.000 2.365 175 M HA 0.411 4.891 4.480 0.000 0.000 0.288 175 M C -1.699 174.641 176.300 0.067 0.000 1.152 175 M CA -0.276 55.026 55.300 0.003 0.000 0.948 175 M CB 1.993 34.490 32.600 -0.172 0.000 1.729 175 M HN 0.661 nan 8.290 nan 0.000 0.487 176 S N 1.810 117.537 115.700 0.045 0.000 2.472 176 S HA 0.748 5.218 4.470 0.000 0.000 0.303 176 S C -1.077 173.579 174.600 0.092 0.000 1.099 176 S CA -0.285 58.041 58.200 0.210 0.000 1.077 176 S CB 1.328 64.689 63.200 0.269 0.000 1.031 176 S HN 0.683 nan 8.310 nan 0.000 0.487 177 S N 3.011 118.810 115.700 0.165 0.000 2.647 177 S HA 0.651 5.121 4.470 0.000 0.000 0.300 177 S C -1.125 173.643 174.600 0.280 0.000 1.129 177 S CA -0.448 57.885 58.200 0.222 0.000 1.029 177 S CB 1.196 64.571 63.200 0.292 0.000 1.007 177 S HN 0.700 nan 8.310 nan 0.000 0.484 178 T N 5.064 119.702 114.554 0.139 0.000 2.792 178 T HA 0.546 4.896 4.350 0.000 0.000 0.280 178 T C -1.018 173.549 174.700 -0.222 0.000 0.990 178 T CA -0.426 61.659 62.100 -0.026 0.000 0.960 178 T CB 1.157 70.012 68.868 -0.021 0.000 0.939 178 T HN 0.581 nan 8.240 nan 0.000 0.439 179 L N 3.492 124.391 121.223 -0.540 0.000 2.313 179 L HA 0.680 5.020 4.340 0.000 0.000 0.283 179 L C -0.491 176.153 176.870 -0.376 0.000 1.013 179 L CA 0.013 54.480 54.840 -0.621 0.000 0.816 179 L CB 1.700 43.050 42.059 -1.183 0.000 1.236 179 L HN 0.592 nan 8.230 nan 0.000 0.419 180 T N 6.433 120.850 114.554 -0.228 0.000 2.772 180 T HA 0.655 5.005 4.350 0.000 0.000 0.288 180 T C -0.270 174.374 174.700 -0.093 0.000 0.994 180 T CA -0.360 61.651 62.100 -0.148 0.000 0.951 180 T CB 0.643 69.451 68.868 -0.100 0.000 0.933 180 T HN 0.455 nan 8.240 nan 0.000 0.447 181 L N 1.884 123.064 121.223 -0.072 0.000 2.257 181 L HA 0.718 5.058 4.340 0.000 0.000 0.257 181 L C 0.764 177.640 176.870 0.010 0.000 1.033 181 L CA -1.388 53.458 54.840 0.009 0.000 0.835 181 L CB 1.990 44.107 42.059 0.097 0.000 1.398 181 L HN 0.615 nan 8.230 nan 0.000 0.429 182 T N -3.424 111.163 114.554 0.054 0.000 2.918 182 T HA 0.201 4.551 4.350 0.000 0.000 0.283 182 T C 0.696 175.447 174.700 0.085 0.000 1.001 182 T CA -0.661 61.465 62.100 0.044 0.000 1.041 182 T CB 1.809 70.704 68.868 0.044 0.000 1.028 182 T HN 0.709 nan 8.240 nan 0.000 0.511 183 K N 0.651 121.088 120.400 0.061 0.000 2.147 183 K HA -0.179 4.141 4.320 0.000 0.000 0.205 183 K C 1.215 177.905 176.600 0.151 0.000 1.049 183 K CA 2.011 58.364 56.287 0.110 0.000 0.936 183 K CB -0.390 32.149 32.500 0.064 0.000 0.722 183 K HN 0.734 nan 8.250 nan 0.000 0.446 184 D N 0.292 120.749 120.400 0.094 0.000 2.097 184 D HA -0.192 4.448 4.640 0.000 0.000 0.195 184 D C 1.798 178.138 176.300 0.066 0.000 0.989 184 D CA 1.399 55.438 54.000 0.066 0.000 0.827 184 D CB 0.012 40.836 40.800 0.040 0.000 0.966 184 D HN 0.364 nan 8.370 nan 0.000 0.456 185 E N -0.853 119.411 120.200 0.107 0.000 2.152 185 E HA -0.185 4.165 4.350 0.000 0.000 0.192 185 E C 1.833 178.571 176.600 0.230 0.000 0.983 185 E CA 0.356 56.842 56.400 0.143 0.000 0.818 185 E CB -0.039 29.779 29.700 0.196 0.000 0.758 185 E HN 0.420 nan 8.360 nan 0.000 0.467 186 Y N 1.612 122.000 120.300 0.147 0.000 2.200 186 Y HA -0.126 4.424 4.550 0.000 0.000 0.290 186 Y C 1.634 177.637 175.900 0.171 0.000 1.137 186 Y CA 1.489 59.704 58.100 0.192 0.000 1.163 186 Y CB 0.186 38.676 38.460 0.050 0.000 0.988 186 Y HN -0.029 nan 8.280 nan 0.000 0.518 187 E N 0.611 120.841 120.200 0.051 0.000 2.505 187 E HA -0.060 4.290 4.350 0.000 0.000 0.197 187 E C 1.157 177.695 176.600 -0.104 0.000 1.111 187 E CA 0.585 56.960 56.400 -0.042 0.000 0.887 187 E CB -0.155 29.566 29.700 0.035 0.000 0.913 187 E HN 0.496 nan 8.360 nan 0.000 0.517 188 R N -0.333 120.064 120.500 -0.171 0.000 2.508 188 R HA 0.133 4.473 4.340 0.000 0.000 0.300 188 R C 0.071 176.095 176.300 -0.460 0.000 0.970 188 R CA 0.073 55.981 56.100 -0.321 0.000 1.102 188 R CB 0.548 30.595 30.300 -0.422 0.000 1.246 188 R HN 0.162 nan 8.270 nan 0.000 0.539 189 H N -2.149 116.865 119.070 -0.094 0.000 2.894 189 H HA 0.304 4.860 4.556 0.000 0.000 0.368 189 H C -0.252 174.948 175.328 -0.214 0.000 1.181 189 H CA -0.816 55.129 56.048 -0.173 0.000 1.146 189 H CB 1.906 31.528 29.762 -0.232 0.000 1.839 189 H HN -0.065 nan 8.280 nan 0.000 0.557 190 N N -0.412 118.194 118.700 -0.157 0.000 2.545 190 N HA 0.042 4.782 4.740 0.000 0.000 0.190 190 N C -0.309 175.069 175.510 -0.219 0.000 1.043 190 N CA 0.158 53.122 53.050 -0.144 0.000 0.879 190 N CB 0.716 39.142 38.487 -0.102 0.000 1.210 190 N HN 0.175 nan 8.380 nan 0.000 0.437 191 S N -0.055 115.405 115.700 -0.400 0.000 2.473 191 S HA 0.448 4.918 4.470 0.000 0.000 0.307 191 S C -1.524 172.611 174.600 -0.775 0.000 1.094 191 S CA -0.480 57.452 58.200 -0.448 0.000 1.070 191 S CB 0.863 63.899 63.200 -0.274 0.000 1.019 191 S HN 0.122 nan 8.310 nan 0.000 0.480 192 Y N 1.249 121.288 120.300 -0.435 0.000 2.331 192 Y HA 0.503 5.053 4.550 0.000 0.000 0.334 192 Y C 0.532 176.351 175.900 -0.136 0.000 0.960 192 Y CA -0.581 57.365 58.100 -0.256 0.000 1.130 192 Y CB 1.907 40.085 38.460 -0.470 0.000 1.164 192 Y HN 0.458 nan 8.280 nan 0.000 0.458 193 T N 2.382 116.998 114.554 0.104 0.000 2.893 193 T HA 0.484 4.834 4.350 0.000 0.000 0.293 193 T C -1.329 173.251 174.700 -0.200 0.000 1.027 193 T CA -0.714 61.369 62.100 -0.029 0.000 0.988 193 T CB 1.261 70.084 68.868 -0.076 0.000 1.043 193 T HN 0.756 nan 8.240 nan 0.000 0.461 194 c N 2.920 121.284 118.600 -0.394 0.000 2.397 194 c HA 0.731 5.301 4.570 0.000 0.000 0.325 194 c C -0.804 173.024 174.090 -0.436 0.000 1.201 194 c CA -0.456 55.387 56.329 -0.811 0.000 1.377 194 c CB 0.103 41.868 42.510 -1.242 0.000 2.038 194 c HN 0.978 nan 8.230 nan 0.000 0.457 195 E N 3.094 123.068 120.200 -0.376 0.000 2.210 195 E HA 0.653 5.003 4.350 0.000 0.000 0.266 195 E C -0.629 175.848 176.600 -0.206 0.000 0.883 195 E CA -0.338 55.928 56.400 -0.224 0.000 0.761 195 E CB 2.112 31.720 29.700 -0.154 0.000 1.156 195 E HN 0.939 nan 8.360 nan 0.000 0.412 196 A N 2.430 125.149 122.820 -0.168 0.000 2.287 196 A HA 0.503 4.824 4.320 0.000 0.000 0.317 196 A C -0.391 177.142 177.584 -0.085 0.000 1.220 196 A CA -0.699 51.249 52.037 -0.150 0.000 0.835 196 A CB 0.667 19.561 19.000 -0.177 0.000 1.180 196 A HN 0.520 nan 8.150 nan 0.000 0.500 197 T N 1.046 115.565 114.554 -0.058 0.000 2.772 197 T HA 0.557 4.907 4.350 0.000 0.000 0.288 197 T C -0.477 174.240 174.700 0.027 0.000 0.994 197 T CA -0.409 61.680 62.100 -0.019 0.000 0.951 197 T CB 0.747 69.600 68.868 -0.024 0.000 0.933 197 T HN 0.720 nan 8.240 nan 0.000 0.447 198 H N 1.801 120.824 119.070 -0.079 0.000 2.731 198 H HA 0.396 4.953 4.556 0.000 0.000 0.368 198 H C 0.916 176.228 175.328 -0.026 0.000 1.168 198 H CA -0.814 55.193 56.048 -0.068 0.000 1.181 198 H CB 2.301 31.995 29.762 -0.113 0.000 1.743 198 H HN 0.661 nan 8.280 nan 0.000 0.547 199 K N 0.960 121.023 120.400 -0.561 0.000 2.059 199 K HA -0.174 4.146 4.320 0.000 0.000 0.212 199 K C 1.511 178.019 176.600 -0.154 0.000 1.050 199 K CA 2.381 58.469 56.287 -0.332 0.000 0.927 199 K CB -0.171 32.082 32.500 -0.411 0.000 0.714 199 K HN 0.558 nan 8.250 nan 0.000 0.447 200 T N 0.024 114.509 114.554 -0.114 0.000 2.848 200 T HA -0.149 4.201 4.350 0.000 0.000 0.269 200 T C 0.671 175.402 174.700 0.052 0.000 1.081 200 T CA 1.246 63.386 62.100 0.068 0.000 1.125 200 T CB -0.250 68.792 68.868 0.290 0.000 0.848 200 T HN 0.542 nan 8.240 nan 0.000 0.503 201 S N -0.836 114.881 115.700 0.027 0.000 2.596 201 S HA 0.443 4.913 4.470 0.000 0.000 0.270 201 S C 0.914 175.513 174.600 -0.001 0.000 1.155 201 S CA -0.095 58.116 58.200 0.019 0.000 0.827 201 S CB 1.774 64.991 63.200 0.028 0.000 1.130 201 S HN 0.155 nan 8.310 nan 0.000 0.467 202 T N -0.914 113.638 114.554 -0.003 0.000 3.035 202 T HA 0.219 4.569 4.350 0.000 0.000 0.259 202 T C 0.825 175.518 174.700 -0.011 0.000 1.078 202 T CA 0.751 62.846 62.100 -0.009 0.000 1.132 202 T CB -0.708 68.155 68.868 -0.008 0.000 0.900 202 T HN 1.021 nan 8.240 nan 0.000 0.480 203 S N 3.220 118.915 115.700 -0.008 0.000 2.508 203 S HA 0.582 5.052 4.470 0.000 0.000 0.284 203 S C -2.857 171.733 174.600 -0.017 0.000 1.192 203 S CA -1.719 56.473 58.200 -0.013 0.000 1.070 203 S CB 1.098 64.291 63.200 -0.012 0.000 1.004 203 S HN 0.240 nan 8.310 nan 0.000 0.493 204 P HA 0.217 nan 4.420 nan 0.000 0.267 204 P C -0.545 176.729 177.300 -0.043 0.000 1.205 204 P CA -0.244 62.833 63.100 -0.039 0.000 0.765 204 P CB 0.311 31.982 31.700 -0.049 0.000 0.828 205 I N 3.380 123.921 120.570 -0.048 0.000 2.474 205 I HA 0.235 4.405 4.170 0.000 0.000 0.287 205 I C 0.897 176.966 176.117 -0.079 0.000 1.048 205 I CA -0.497 60.773 61.300 -0.050 0.000 1.383 205 I CB 1.063 39.037 38.000 -0.043 0.000 1.412 205 I HN 0.188 nan 8.210 nan 0.000 0.531 206 V N 3.569 123.440 119.914 -0.072 0.000 2.841 206 V HA 0.738 4.858 4.120 0.000 0.000 0.310 206 V C -0.958 175.092 176.094 -0.073 0.000 1.090 206 V CA -0.762 61.483 62.300 -0.091 0.000 0.930 206 V CB 2.107 33.881 31.823 -0.082 0.000 1.014 206 V HN 0.730 nan 8.190 nan 0.000 0.425 207 K N 2.472 122.821 120.400 -0.085 0.000 2.482 207 K HA 0.858 5.178 4.320 0.000 0.000 0.251 207 K C -0.881 175.708 176.600 -0.019 0.000 0.936 207 K CA -0.045 56.211 56.287 -0.051 0.000 0.791 207 K CB 2.309 34.764 32.500 -0.075 0.000 1.213 207 K HN 1.091 nan 8.250 nan 0.000 0.428 208 S N 2.139 117.859 115.700 0.032 0.000 2.697 208 S HA 0.813 5.283 4.470 0.000 0.000 0.289 208 S C -1.577 173.137 174.600 0.189 0.000 1.149 208 S CA -0.771 57.469 58.200 0.066 0.000 0.850 208 S CB 0.902 64.094 63.200 -0.014 0.000 1.151 208 S HN 0.539 nan 8.310 nan 0.000 0.491 209 F N -0.283 119.718 119.950 0.086 0.000 2.678 209 F HA 0.763 5.290 4.527 0.000 0.000 0.308 209 F C -1.645 174.244 175.800 0.148 0.000 1.118 209 F CA -0.811 57.249 58.000 0.100 0.000 0.959 209 F CB 0.964 40.017 39.000 0.089 0.000 1.305 209 F HN 0.416 nan 8.300 nan 0.000 0.443 210 N N 2.110 120.873 118.700 0.106 0.000 2.372 210 N HA 0.406 5.146 4.740 0.000 0.000 0.291 210 N C -1.074 174.588 175.510 0.253 0.000 1.024 210 N CA -0.800 52.281 53.050 0.052 0.000 0.873 210 N CB 1.813 40.329 38.487 0.048 0.000 1.206 210 N HN 0.766 nan 8.380 nan 0.000 0.486 211 R N 1.533 122.146 120.500 0.189 0.000 2.738 211 R HA 0.133 4.473 4.340 0.000 0.000 0.268 211 R C 0.111 176.508 176.300 0.161 0.000 1.062 211 R CA 0.581 56.838 56.100 0.262 0.000 1.158 211 R CB 0.302 30.686 30.300 0.139 0.000 1.046 211 R HN 1.054 nan 8.270 nan 0.000 0.493 212 N N -0.438 118.354 118.700 0.154 0.000 2.621 212 N HA -0.052 4.688 4.740 0.000 0.000 0.362 212 N C -1.080 174.481 175.510 0.086 0.000 0.552 212 N CA 0.238 53.346 53.050 0.097 0.000 1.703 212 N CB -0.012 38.525 38.487 0.083 0.000 1.399 212 N HN 0.632 nan 8.380 nan 0.000 1.904 213 E N -0.669 119.582 120.200 0.084 0.000 3.217 213 E HA -0.158 4.192 4.350 0.000 0.000 0.228 213 E C -0.012 176.616 176.600 0.047 0.000 1.379 213 E CA 1.067 57.507 56.400 0.065 0.000 1.960 213 E CB -1.682 28.059 29.700 0.068 0.000 2.076 213 E HN 1.035 nan 8.360 nan 0.000 0.539 214 C N 0.000 119.324 119.300 0.039 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.036 59.018 0.030 0.000 1.963 214 C CB 0.000 27.756 27.740 0.026 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568