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 3iet_1_A DATA FIRST_RESID 2 DATA SEQUENCE IQLTQTPLSL PVSLGDQASI ScRSSSNGNT YLHWYLQKPG QSPKLLIYKV DATA SEQUENCE SNRFSGVPDR FSGSGSGTDF TLKISSVEAE DLGVYFcSQS THVPXTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR E 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.072 176.117 -0.075 0.000 1.063 2 I CA 0.000 61.209 61.300 -0.151 0.000 1.566 2 I CB 0.000 37.842 38.000 -0.263 0.000 1.214 3 Q N 6.824 126.594 119.800 -0.049 0.000 2.274 3 Q HA 0.521 4.886 4.340 0.040 0.000 0.256 3 Q C -1.082 174.918 176.000 -0.000 0.000 0.927 3 Q CA -0.547 55.248 55.803 -0.013 0.000 0.939 3 Q CB 1.826 30.563 28.738 -0.002 0.000 1.201 3 Q HN 0.468 nan 8.270 nan 0.000 0.426 4 L N 2.973 124.204 121.223 0.013 0.000 2.262 4 L HA 0.340 4.704 4.340 0.040 0.000 0.288 4 L C -0.143 176.762 176.870 0.058 0.000 1.035 4 L CA -0.391 54.464 54.840 0.024 0.000 0.820 4 L CB 1.317 43.373 42.059 -0.004 0.000 1.204 4 L HN 0.454 nan 8.230 nan 0.000 0.424 5 T N 3.056 117.649 114.554 0.065 0.000 2.738 5 T HA 0.253 4.627 4.350 0.040 0.000 0.298 5 T C -0.284 174.475 174.700 0.099 0.000 0.962 5 T CA -0.269 61.876 62.100 0.075 0.000 0.972 5 T CB 1.079 69.984 68.868 0.061 0.000 0.928 5 T HN 0.489 nan 8.240 nan 0.000 0.474 6 Q N 2.410 122.276 119.800 0.110 0.000 2.312 6 Q HA 0.609 4.973 4.340 0.040 0.000 0.263 6 Q C -1.089 174.983 176.000 0.120 0.000 0.995 6 Q CA -0.499 55.390 55.803 0.143 0.000 0.853 6 Q CB 1.343 30.182 28.738 0.168 0.000 1.300 6 Q HN 0.552 nan 8.270 nan 0.000 0.448 7 T N 4.776 119.408 114.554 0.131 0.000 2.956 7 T HA 0.506 4.880 4.350 0.040 0.000 0.312 7 T C -2.720 172.031 174.700 0.085 0.000 1.151 7 T CA -1.022 61.133 62.100 0.091 0.000 1.024 7 T CB 1.822 70.736 68.868 0.077 0.000 1.140 7 T HN 0.526 nan 8.240 nan 0.000 0.473 8 P HA 0.359 nan 4.420 nan 0.000 0.293 8 P C 0.511 177.837 177.300 0.043 0.000 1.304 8 P CA -0.550 62.576 63.100 0.043 0.000 0.767 8 P CB 0.849 32.567 31.700 0.029 0.000 1.247 9 L N -1.021 120.221 121.223 0.032 0.000 2.109 9 L HA 0.084 4.449 4.340 0.040 0.000 0.207 9 L C 1.429 178.312 176.870 0.022 0.000 1.086 9 L CA 1.714 56.569 54.840 0.024 0.000 0.760 9 L CB -1.341 40.727 42.059 0.016 0.000 0.910 9 L HN 0.439 nan 8.230 nan 0.000 0.437 10 S N -0.723 114.991 115.700 0.024 0.000 2.536 10 S HA 0.588 5.082 4.470 0.040 0.000 0.287 10 S C -1.360 173.261 174.600 0.034 0.000 1.101 10 S CA -0.530 57.688 58.200 0.030 0.000 0.950 10 S CB 1.306 64.517 63.200 0.018 0.000 1.056 10 S HN -0.017 nan 8.310 nan 0.000 0.481 11 L N 5.929 127.180 121.223 0.047 0.000 2.490 11 L HA 0.614 4.979 4.340 0.040 0.000 0.256 11 L C -2.857 174.046 176.870 0.055 0.000 1.089 11 L CA -2.004 52.858 54.840 0.037 0.000 0.916 11 L CB 1.125 43.194 42.059 0.015 0.000 1.188 11 L HN 0.394 nan 8.230 nan 0.000 0.476 12 P HA 0.341 nan 4.420 nan 0.000 0.282 12 P C -1.017 176.319 177.300 0.060 0.000 1.262 12 P CA -0.042 63.111 63.100 0.088 0.000 0.773 12 P CB 1.720 33.483 31.700 0.104 0.000 0.879 13 V N 2.912 122.859 119.914 0.056 0.000 2.971 13 V HA 0.431 4.575 4.120 0.040 0.000 0.309 13 V C -0.440 175.666 176.094 0.020 0.000 1.130 13 V CA -0.543 61.773 62.300 0.025 0.000 0.964 13 V CB 2.479 34.304 31.823 0.003 0.000 1.029 13 V HN 0.406 nan 8.190 nan 0.000 0.427 14 S N 4.791 120.494 115.700 0.005 0.000 2.584 14 S HA 0.577 5.071 4.470 0.040 0.000 0.273 14 S C -0.179 174.410 174.600 -0.019 0.000 1.311 14 S CA -0.402 57.793 58.200 -0.008 0.000 1.034 14 S CB 0.785 63.978 63.200 -0.011 0.000 0.939 14 S HN 0.642 nan 8.310 nan 0.000 0.513 15 L N 2.588 123.796 121.223 -0.025 0.000 2.578 15 L HA 0.182 4.546 4.340 0.040 0.000 0.279 15 L C 1.634 178.484 176.870 -0.032 0.000 1.227 15 L CA 0.871 55.694 54.840 -0.029 0.000 0.900 15 L CB -0.328 41.712 42.059 -0.032 0.000 1.144 15 L HN 1.054 nan 8.230 nan 0.000 0.496 16 G N 1.496 110.272 108.800 -0.040 0.000 2.268 16 G HA2 -0.251 3.734 3.960 0.040 0.000 0.240 16 G HA3 -0.251 3.734 3.960 0.040 0.000 0.240 16 G C 0.203 175.074 174.900 -0.049 0.000 1.010 16 G CA 0.035 45.108 45.100 -0.045 0.000 0.618 16 G HN 0.605 nan 8.290 nan 0.000 0.516 17 D N 0.477 120.850 120.400 -0.045 0.000 2.398 17 D HA 0.496 5.161 4.640 0.040 0.000 0.247 17 D C 0.656 176.918 176.300 -0.065 0.000 1.227 17 D CA 0.041 54.013 54.000 -0.046 0.000 0.980 17 D CB 0.509 41.289 40.800 -0.033 0.000 1.106 17 D HN 0.464 nan 8.370 nan 0.000 0.493 18 Q N -0.332 119.428 119.800 -0.067 0.000 2.214 18 Q HA 0.619 4.983 4.340 0.040 0.000 0.251 18 Q C -1.517 174.432 176.000 -0.084 0.000 0.936 18 Q CA -0.821 54.929 55.803 -0.088 0.000 0.894 18 Q CB 1.411 30.099 28.738 -0.084 0.000 1.252 18 Q HN 0.473 nan 8.270 nan 0.000 0.448 19 A N 1.814 124.568 122.820 -0.111 0.000 2.413 19 A HA 0.697 5.041 4.320 0.040 0.000 0.307 19 A C -1.294 176.205 177.584 -0.143 0.000 1.087 19 A CA -0.543 51.427 52.037 -0.112 0.000 0.750 19 A CB 2.197 21.125 19.000 -0.119 0.000 1.296 19 A HN 0.557 nan 8.150 nan 0.000 0.423 20 S N 0.845 116.471 115.700 -0.123 0.000 2.571 20 S HA 0.721 5.215 4.470 0.040 0.000 0.284 20 S C -1.153 173.378 174.600 -0.115 0.000 1.128 20 S CA -0.467 57.656 58.200 -0.129 0.000 0.970 20 S CB 0.340 63.491 63.200 -0.081 0.000 1.039 20 S HN 0.543 nan 8.310 nan 0.000 0.485 21 I N 3.586 124.061 120.570 -0.158 0.000 2.465 21 I HA 0.412 4.606 4.170 0.040 0.000 0.291 21 I C -0.307 175.847 176.117 0.061 0.000 1.014 21 I CA -0.657 60.598 61.300 -0.075 0.000 1.093 21 I CB 2.423 40.324 38.000 -0.165 0.000 1.267 21 I HN 0.526 nan 8.210 nan 0.000 0.431 22 S N 4.501 120.304 115.700 0.173 0.000 2.509 22 S HA 0.671 5.165 4.470 0.040 0.000 0.297 22 S C -0.510 174.309 174.600 0.365 0.000 1.118 22 S CA -0.760 57.596 58.200 0.259 0.000 1.074 22 S CB 1.746 65.036 63.200 0.149 0.000 1.038 22 S HN 0.810 nan 8.310 nan 0.000 0.498 23 c N 2.350 121.200 118.600 0.418 0.000 2.783 23 c HA 0.887 5.481 4.570 0.040 0.000 0.312 23 c C -0.751 173.492 174.090 0.255 0.000 1.182 23 c CA -0.924 55.561 56.329 0.260 0.000 1.432 23 c CB 1.507 44.100 42.510 0.139 0.000 1.933 23 c HN 1.058 nan 8.230 nan 0.000 0.473 24 R N 2.792 123.395 120.500 0.172 0.000 2.670 24 R HA 0.777 5.141 4.340 0.040 0.000 0.289 24 R C -0.530 175.844 176.300 0.124 0.000 0.965 24 R CA 0.202 56.393 56.100 0.152 0.000 0.899 24 R CB 2.152 32.503 30.300 0.084 0.000 1.173 24 R HN 1.149 nan 8.270 nan 0.000 0.456 25 S N 1.205 116.990 115.700 0.142 0.000 2.651 25 S HA 0.203 4.697 4.470 0.040 0.000 0.291 25 S C 0.891 175.519 174.600 0.046 0.000 1.141 25 S CA -0.263 57.989 58.200 0.087 0.000 1.027 25 S CB 1.683 64.952 63.200 0.115 0.000 1.043 25 S HN 0.717 nan 8.310 nan 0.000 0.530 26 S N 0.166 115.869 115.700 0.005 0.000 2.496 26 S HA 0.059 4.553 4.470 0.040 0.000 0.224 26 S C 1.216 175.802 174.600 -0.022 0.000 0.996 26 S CA 0.600 58.794 58.200 -0.011 0.000 0.927 26 S CB -0.509 62.675 63.200 -0.026 0.000 0.774 26 S HN 1.401 nan 8.310 nan 0.000 0.524 27 S N 0.789 116.504 115.700 0.025 0.000 2.391 27 S HA 0.038 4.533 4.470 0.040 0.000 0.275 27 S C 0.971 175.592 174.600 0.035 0.000 1.032 27 S CA 0.205 58.419 58.200 0.024 0.000 1.421 27 S CB -0.988 62.215 63.200 0.006 0.000 1.176 27 S HN 0.500 nan 8.310 nan 0.000 0.615 28 N N 2.286 121.020 118.700 0.056 0.000 2.461 28 N HA 0.310 5.074 4.740 0.040 0.000 0.188 28 N C 1.419 176.965 175.510 0.060 0.000 1.134 28 N CA 1.241 54.329 53.050 0.063 0.000 0.878 28 N CB -0.233 38.305 38.487 0.086 0.000 0.972 28 N HN 1.041 nan 8.380 nan 0.000 0.456 29 G N -0.879 107.955 108.800 0.056 0.000 2.194 29 G HA2 -0.249 3.735 3.960 0.040 0.000 0.236 29 G HA3 -0.249 3.735 3.960 0.040 0.000 0.236 29 G C -0.365 174.540 174.900 0.009 0.000 0.987 29 G CA -0.114 45.005 45.100 0.033 0.000 0.635 29 G HN 0.464 nan 8.290 nan 0.000 0.520 30 N N 0.609 119.313 118.700 0.007 0.000 2.492 30 N HA 0.593 5.357 4.740 0.040 0.000 0.289 30 N C -0.617 174.791 175.510 -0.169 0.000 1.133 30 N CA 0.177 53.130 53.050 -0.162 0.000 0.961 30 N CB 1.376 39.625 38.487 -0.398 0.000 1.186 30 N HN 0.080 nan 8.380 nan 0.000 0.493 31 T N 2.051 116.446 114.554 -0.265 0.000 2.788 31 T HA 0.275 4.649 4.350 0.040 0.000 0.296 31 T C -0.440 174.073 174.700 -0.311 0.000 1.009 31 T CA -0.291 61.718 62.100 -0.151 0.000 0.949 31 T CB -0.160 68.695 68.868 -0.022 0.000 0.946 31 T HN 0.246 nan 8.240 nan 0.000 0.453 32 Y N 3.786 123.996 120.300 -0.149 0.000 2.817 32 Y HA 0.388 4.956 4.550 0.030 0.000 0.339 32 Y C 0.173 175.631 175.900 -0.738 0.000 1.281 32 Y CA -0.948 57.016 58.100 -0.227 0.000 1.564 32 Y CB 0.213 38.658 38.460 -0.026 0.000 1.628 32 Y HN 0.325 nan 8.280 nan 0.000 0.489 33 L N 4.381 125.127 121.223 -0.795 0.000 2.333 33 L HA 0.518 4.882 4.340 0.040 0.000 0.280 33 L C -1.162 175.167 176.870 -0.902 0.000 1.004 33 L CA -0.352 53.904 54.840 -0.973 0.000 0.820 33 L CB 0.765 42.172 42.059 -1.086 0.000 1.247 33 L HN 0.440 nan 8.230 nan 0.000 0.416 34 H N 3.140 121.989 119.070 -0.369 0.000 2.747 34 H HA 0.399 4.980 4.556 0.042 0.000 0.371 34 H C -1.541 173.497 175.328 -0.483 0.000 1.161 34 H CA -0.492 55.366 56.048 -0.316 0.000 1.167 34 H CB 1.381 30.986 29.762 -0.260 0.000 1.732 34 H HN 0.597 nan 8.280 nan 0.000 0.544 35 W N 1.100 122.333 121.300 -0.112 0.000 2.702 35 W HA 0.467 5.154 4.660 0.044 0.000 0.331 35 W C -0.991 175.397 176.519 -0.219 0.000 1.049 35 W CA -0.521 56.813 57.345 -0.019 0.000 1.230 35 W CB 1.205 30.717 29.460 0.087 0.000 1.408 35 W HN 0.400 nan 8.180 nan 0.000 0.492 36 Y N 2.345 122.936 120.300 0.486 0.000 2.570 36 Y HA 0.683 5.256 4.550 0.038 0.000 0.345 36 Y C -0.655 175.385 175.900 0.233 0.000 1.014 36 Y CA -1.498 56.789 58.100 0.312 0.000 1.063 36 Y CB 1.660 40.294 38.460 0.290 0.000 1.272 36 Y HN 0.177 nan 8.280 nan 0.000 0.477 37 L N 2.317 123.651 121.223 0.185 0.000 2.381 37 L HA 0.519 4.883 4.340 0.040 0.000 0.274 37 L C -1.032 175.827 176.870 -0.019 0.000 0.988 37 L CA -0.657 54.092 54.840 -0.152 0.000 0.824 37 L CB 1.998 43.793 42.059 -0.440 0.000 1.263 37 L HN 0.749 nan 8.230 nan 0.000 0.410 38 Q N 4.676 124.477 119.800 0.002 0.000 2.462 38 Q HA 0.386 4.750 4.340 0.040 0.000 0.247 38 Q C -0.915 175.080 176.000 -0.007 0.000 1.044 38 Q CA -0.565 55.271 55.803 0.054 0.000 0.803 38 Q CB 0.763 29.616 28.738 0.192 0.000 1.190 38 Q HN 0.652 nan 8.270 nan 0.000 0.507 39 K N 3.473 123.860 120.400 -0.022 0.000 2.276 39 K HA 0.233 4.577 4.320 0.040 0.000 0.259 39 K C -2.357 174.251 176.600 0.013 0.000 1.001 39 K CA -1.641 54.639 56.287 -0.011 0.000 0.927 39 K CB 0.060 32.557 32.500 -0.005 0.000 0.969 39 K HN 0.443 nan 8.250 nan 0.000 0.490 40 P HA -0.077 nan 4.420 nan 0.000 0.261 40 P C 0.468 177.782 177.300 0.024 0.000 1.183 40 P CA 0.974 64.092 63.100 0.031 0.000 0.761 40 P CB 0.298 32.016 31.700 0.031 0.000 0.785 41 G N 1.864 110.680 108.800 0.026 0.000 2.162 41 G HA2 -0.254 3.730 3.960 0.040 0.000 0.260 41 G HA3 -0.254 3.730 3.960 0.040 0.000 0.260 41 G C 0.050 174.956 174.900 0.010 0.000 0.976 41 G CA -0.099 45.012 45.100 0.018 0.000 0.655 41 G HN 0.581 nan 8.290 nan 0.000 0.533 42 Q N -0.126 119.680 119.800 0.010 0.000 2.378 42 Q HA 0.659 5.023 4.340 0.040 0.000 0.276 42 Q C 0.490 176.488 176.000 -0.003 0.000 1.083 42 Q CA -0.208 55.597 55.803 0.004 0.000 0.856 42 Q CB 1.702 30.445 28.738 0.008 0.000 1.383 42 Q HN 0.569 nan 8.270 nan 0.000 0.458 43 S N 0.133 115.826 115.700 -0.013 0.000 2.632 43 S HA 0.435 4.929 4.470 0.040 0.000 0.267 43 S C -2.414 172.173 174.600 -0.023 0.000 1.276 43 S CA -1.160 57.019 58.200 -0.036 0.000 0.998 43 S CB 0.340 63.513 63.200 -0.045 0.000 0.953 43 S HN 0.243 nan 8.310 nan 0.000 0.547 44 P HA 0.150 nan 4.420 nan 0.000 0.266 44 P C -0.668 176.670 177.300 0.064 0.000 1.193 44 P CA 0.007 63.099 63.100 -0.013 0.000 0.770 44 P CB 0.322 31.897 31.700 -0.208 0.000 0.836 45 K N 3.148 123.642 120.400 0.157 0.000 2.443 45 K HA 0.332 4.676 4.320 0.040 0.000 0.252 45 K C -1.197 175.546 176.600 0.239 0.000 0.933 45 K CA -1.015 55.368 56.287 0.161 0.000 0.792 45 K CB 1.406 33.959 32.500 0.088 0.000 1.185 45 K HN 0.288 nan 8.250 nan 0.000 0.425 46 L N 5.594 126.923 121.223 0.177 0.000 2.462 46 L HA 0.108 4.472 4.340 0.040 0.000 0.272 46 L C 0.437 177.336 176.870 0.048 0.000 1.166 46 L CA 0.512 55.340 54.840 -0.021 0.000 0.880 46 L CB 0.335 42.244 42.059 -0.250 0.000 1.142 46 L HN 0.831 nan 8.230 nan 0.000 0.473 47 L N 5.074 126.305 121.223 0.014 0.000 2.347 47 L HA 0.328 4.692 4.340 0.040 0.000 0.196 47 L C 0.196 177.168 176.870 0.170 0.000 1.072 47 L CA 0.282 55.162 54.840 0.066 0.000 0.817 47 L CB 0.134 42.193 42.059 0.000 0.000 1.029 47 L HN 0.489 nan 8.230 nan 0.000 0.478 48 I N -0.785 119.892 120.570 0.177 0.000 2.569 48 I HA 0.222 4.416 4.170 0.040 0.000 0.290 48 I C -1.292 174.976 176.117 0.252 0.000 1.088 48 I CA -0.787 60.652 61.300 0.232 0.000 1.047 48 I CB 2.304 40.454 38.000 0.251 0.000 1.237 48 I HN -0.024 nan 8.210 nan 0.000 0.421 49 Y N 2.749 123.116 120.300 0.111 0.000 2.549 49 Y HA 0.596 5.168 4.550 0.038 0.000 0.339 49 Y C 0.128 176.117 175.900 0.147 0.000 1.053 49 Y CA -1.529 56.674 58.100 0.171 0.000 1.105 49 Y CB 1.083 39.563 38.460 0.034 0.000 1.258 49 Y HN 0.478 nan 8.280 nan 0.000 0.478 50 K N 2.411 122.939 120.400 0.213 0.000 3.257 50 K HA -0.240 4.104 4.320 0.040 0.000 0.270 50 K C 0.101 176.627 176.600 -0.122 0.000 0.984 50 K CA 0.804 57.043 56.287 -0.080 0.000 0.739 50 K CB -1.402 31.018 32.500 -0.134 0.000 1.351 50 K HN 0.876 nan 8.250 nan 0.000 0.463 51 V N -3.649 116.211 119.914 -0.091 0.000 0.500 51 V HA -0.444 3.700 4.120 0.040 0.000 0.092 51 V C 1.052 177.212 176.094 0.110 0.000 2.319 51 V CA 2.494 64.809 62.300 0.024 0.000 3.608 51 V CB -1.413 30.449 31.823 0.065 0.000 0.893 51 V HN 0.837 nan 8.190 nan 0.000 0.936 52 S N -1.390 114.315 115.700 0.008 0.000 2.817 52 S HA 0.260 4.754 4.470 0.040 0.000 0.262 52 S C 0.025 174.585 174.600 -0.066 0.000 1.051 52 S CA 0.072 58.277 58.200 0.009 0.000 1.185 52 S CB 0.101 63.309 63.200 0.014 0.000 1.152 52 S HN 0.683 nan 8.310 nan 0.000 0.653 53 N N 2.942 121.511 118.700 -0.218 0.000 2.406 53 N HA 0.248 5.012 4.740 0.040 0.000 0.251 53 N C -0.654 174.761 175.510 -0.159 0.000 1.069 53 N CA -0.161 52.685 53.050 -0.340 0.000 0.947 53 N CB 0.866 38.821 38.487 -0.886 0.000 1.111 53 N HN 0.332 nan 8.380 nan 0.000 0.497 54 R N 1.420 121.931 120.500 0.019 0.000 2.489 54 R HA 0.070 4.435 4.340 0.040 0.000 0.287 54 R C 0.306 176.778 176.300 0.286 0.000 1.053 54 R CA -0.160 56.029 56.100 0.148 0.000 1.036 54 R CB 0.281 30.654 30.300 0.120 0.000 0.966 54 R HN 0.420 nan 8.270 nan 0.000 0.432 55 F N 1.504 121.583 119.950 0.215 0.000 2.440 55 F HA 0.061 4.613 4.527 0.041 0.000 0.323 55 F C 0.831 176.708 175.800 0.128 0.000 1.192 55 F CA -0.264 57.875 58.000 0.232 0.000 1.252 55 F CB 0.936 40.024 39.000 0.147 0.000 1.214 55 F HN 0.384 nan 8.300 nan 0.000 0.578 56 S N 1.763 116.915 115.700 -0.912 0.000 2.552 56 S HA 0.371 4.865 4.470 0.040 0.000 0.289 56 S C 0.911 175.284 174.600 -0.379 0.000 1.304 56 S CA 0.837 58.672 58.200 -0.609 0.000 1.063 56 S CB -0.384 62.387 63.200 -0.714 0.000 0.848 56 S HN 1.576 nan 8.310 nan 0.000 0.499 57 G N 2.809 111.516 108.800 -0.155 0.000 2.213 57 G HA2 -0.223 3.761 3.960 0.040 0.000 0.236 57 G HA3 -0.223 3.761 3.960 0.040 0.000 0.236 57 G C 0.047 174.961 174.900 0.024 0.000 0.991 57 G CA 0.028 45.095 45.100 -0.055 0.000 0.629 57 G HN 1.005 nan 8.290 nan 0.000 0.517 58 V N 3.264 123.208 119.914 0.049 0.000 2.432 58 V HA 0.474 4.618 4.120 0.040 0.000 0.271 58 V C -1.315 174.883 176.094 0.175 0.000 1.046 58 V CA -1.271 61.103 62.300 0.123 0.000 0.945 58 V CB 1.242 33.139 31.823 0.125 0.000 0.992 58 V HN 0.203 nan 8.190 nan 0.000 0.471 59 P HA 0.153 nan 4.420 nan 0.000 0.272 59 P C 0.044 177.457 177.300 0.187 0.000 1.223 59 P CA -0.328 62.888 63.100 0.193 0.000 0.784 59 P CB 0.465 32.278 31.700 0.189 0.000 0.923 60 D N 1.137 121.585 120.400 0.080 0.000 2.332 60 D HA -0.060 4.604 4.640 0.040 0.000 0.244 60 D C 1.084 177.370 176.300 -0.023 0.000 1.136 60 D CA 0.368 54.397 54.000 0.049 0.000 0.884 60 D CB -0.330 40.485 40.800 0.024 0.000 0.906 60 D HN 0.224 nan 8.370 nan 0.000 0.520 61 R N -0.568 119.870 120.500 -0.103 0.000 2.115 61 R HA 0.026 4.391 4.340 0.040 0.000 0.230 61 R C 0.018 176.099 176.300 -0.365 0.000 1.111 61 R CA 0.539 56.463 56.100 -0.294 0.000 0.976 61 R CB -0.143 29.858 30.300 -0.498 0.000 0.870 61 R HN 0.201 nan 8.270 nan 0.000 0.445 62 F N 0.917 120.858 119.950 -0.016 0.000 2.411 62 F HA 0.178 4.729 4.527 0.040 0.000 0.355 62 F C 0.342 176.114 175.800 -0.047 0.000 1.117 62 F CA -0.532 57.447 58.000 -0.035 0.000 1.139 62 F CB 1.462 40.474 39.000 0.020 0.000 1.120 62 F HN -0.151 nan 8.300 nan 0.000 0.493 63 S N 1.410 117.145 115.700 0.059 0.000 2.548 63 S HA 0.858 5.352 4.470 0.040 0.000 0.276 63 S C -0.587 173.983 174.600 -0.050 0.000 1.129 63 S CA -0.912 57.295 58.200 0.012 0.000 0.931 63 S CB 1.564 64.757 63.200 -0.010 0.000 1.068 63 S HN 0.873 nan 8.310 nan 0.000 0.480 64 G N 1.048 109.846 108.800 -0.002 0.000 2.420 64 G HA2 0.712 4.696 3.960 0.040 0.000 0.331 64 G HA3 0.712 4.696 3.960 0.040 0.000 0.331 64 G C -0.381 174.582 174.900 0.105 0.000 1.168 64 G CA -0.517 44.605 45.100 0.037 0.000 0.936 64 G HN 1.362 nan 8.290 nan 0.000 0.479 65 S N -0.349 115.445 115.700 0.156 0.000 2.840 65 S HA 0.965 5.460 4.470 0.040 0.000 0.307 65 S C 0.145 174.887 174.600 0.238 0.000 1.180 65 S CA -0.103 58.186 58.200 0.148 0.000 0.846 65 S CB 1.498 64.736 63.200 0.063 0.000 1.233 65 S HN 2.543 nan 8.310 nan 0.000 0.548 66 G N -0.157 108.712 108.800 0.116 0.000 2.541 66 G HA2 0.427 4.412 3.960 0.040 0.000 0.686 66 G HA3 0.427 4.412 3.960 0.040 0.000 0.686 66 G C -0.517 174.337 174.900 -0.077 0.000 1.286 66 G CA -0.052 45.021 45.100 -0.045 0.000 0.894 66 G HN 2.285 nan 8.290 nan 0.000 0.575 67 S N -1.299 114.135 115.700 -0.444 0.000 2.588 67 S HA 0.938 5.432 4.470 0.040 0.000 0.269 67 S C 1.216 175.577 174.600 -0.399 0.000 1.157 67 S CA 0.662 58.737 58.200 -0.208 0.000 0.824 67 S CB 1.346 64.513 63.200 -0.054 0.000 1.126 67 S HN 3.043 nan 8.310 nan 0.000 0.464 68 G N 1.696 110.492 108.800 -0.008 0.000 3.729 68 G HA2 -0.389 3.595 3.960 0.040 0.000 0.327 68 G HA3 -0.389 3.595 3.960 0.040 0.000 0.327 68 G C 0.915 175.878 174.900 0.106 0.000 1.293 68 G CA 1.832 46.955 45.100 0.039 0.000 1.011 68 G HN 2.286 nan 8.290 nan 0.000 0.673 69 T N -2.303 112.186 114.554 -0.109 0.000 3.043 69 T HA 0.479 4.854 4.350 0.040 0.000 0.272 69 T C 0.024 174.640 174.700 -0.139 0.000 0.990 69 T CA 1.167 63.283 62.100 0.027 0.000 0.897 69 T CB 0.820 69.701 68.868 0.021 0.000 1.111 69 T HN 0.695 nan 8.240 nan 0.000 0.529 70 D N 0.398 120.398 120.400 -0.666 0.000 2.505 70 D HA 0.561 5.226 4.640 0.040 0.000 0.250 70 D C -1.345 174.488 176.300 -0.778 0.000 1.164 70 D CA -0.597 53.117 54.000 -0.477 0.000 0.870 70 D CB 0.713 41.354 40.800 -0.265 0.000 1.160 70 D HN 0.187 nan 8.370 nan 0.000 0.549 71 F N 1.136 121.158 119.950 0.120 0.000 2.603 71 F HA 0.654 5.199 4.527 0.030 0.000 0.317 71 F C 0.151 176.136 175.800 0.308 0.000 1.066 71 F CA -0.753 57.370 58.000 0.205 0.000 0.941 71 F CB 2.720 41.852 39.000 0.219 0.000 1.291 71 F HN 0.002 nan 8.300 nan 0.000 0.472 72 T N 2.597 117.437 114.554 0.476 0.000 2.971 72 T HA 0.503 4.877 4.350 0.040 0.000 0.304 72 T C -1.719 172.934 174.700 -0.079 0.000 1.038 72 T CA -0.469 61.755 62.100 0.207 0.000 1.007 72 T CB 1.862 70.769 68.868 0.065 0.000 1.055 72 T HN 0.484 nan 8.240 nan 0.000 0.451 73 L N 3.255 124.121 121.223 -0.595 0.000 2.296 73 L HA 0.653 5.018 4.340 0.040 0.000 0.286 73 L C -0.671 175.932 176.870 -0.446 0.000 1.023 73 L CA -0.136 54.185 54.840 -0.866 0.000 0.812 73 L CB 0.666 41.715 42.059 -1.682 0.000 1.223 73 L HN 0.485 nan 8.230 nan 0.000 0.421 74 K N 6.158 126.389 120.400 -0.282 0.000 2.270 74 K HA 0.618 4.962 4.320 0.040 0.000 0.255 74 K C -1.286 175.203 176.600 -0.186 0.000 0.936 74 K CA -0.513 55.654 56.287 -0.200 0.000 0.809 74 K CB 2.090 34.509 32.500 -0.135 0.000 1.131 74 K HN 0.543 nan 8.250 nan 0.000 0.427 75 I N 2.360 122.802 120.570 -0.213 0.000 2.448 75 I HA 0.104 4.299 4.170 0.040 0.000 0.281 75 I C -0.046 175.921 176.117 -0.249 0.000 1.027 75 I CA -0.545 60.579 61.300 -0.293 0.000 1.111 75 I CB 1.719 39.552 38.000 -0.278 0.000 1.236 75 I HN 0.572 nan 8.210 nan 0.000 0.452 76 S N 2.840 118.391 115.700 -0.249 0.000 2.610 76 S HA 0.424 4.918 4.470 0.040 0.000 0.273 76 S C 0.489 174.979 174.600 -0.183 0.000 1.274 76 S CA -0.593 57.501 58.200 -0.177 0.000 1.023 76 S CB 1.431 64.548 63.200 -0.138 0.000 0.962 76 S HN 0.623 nan 8.310 nan 0.000 0.523 77 S N 0.108 115.732 115.700 -0.127 0.000 3.484 77 S HA -0.110 4.384 4.470 0.040 0.000 0.384 77 S C 0.180 174.709 174.600 -0.118 0.000 0.932 77 S CA 0.249 58.386 58.200 -0.105 0.000 1.293 77 S CB -1.796 61.347 63.200 -0.095 0.000 0.919 77 S HN 0.802 nan 8.310 nan 0.000 0.540 78 V N 2.545 122.396 119.914 -0.105 0.000 2.617 78 V HA 0.041 4.185 4.120 0.040 0.000 0.304 78 V C 0.952 177.021 176.094 -0.042 0.000 1.040 78 V CA 0.549 62.801 62.300 -0.080 0.000 1.149 78 V CB 0.409 32.203 31.823 -0.048 0.000 0.914 78 V HN 0.659 nan 8.190 nan 0.000 0.487 79 E N 4.016 124.206 120.200 -0.017 0.000 2.235 79 E HA 0.674 5.049 4.350 0.040 0.000 0.265 79 E C 0.814 177.434 176.600 0.034 0.000 0.940 79 E CA -0.396 56.007 56.400 0.004 0.000 0.819 79 E CB 1.784 31.488 29.700 0.006 0.000 1.206 79 E HN 0.485 nan 8.360 nan 0.000 0.409 80 A N 2.034 124.864 122.820 0.018 0.000 1.948 80 A HA -0.280 4.064 4.320 0.040 0.000 0.220 80 A C 1.899 179.508 177.584 0.042 0.000 1.177 80 A CA 2.001 54.050 52.037 0.019 0.000 0.636 80 A CB -0.928 18.067 19.000 -0.010 0.000 0.815 80 A HN 0.808 nan 8.150 nan 0.000 0.449 81 E N -0.333 119.897 120.200 0.051 0.000 2.401 81 E HA -0.189 4.186 4.350 0.040 0.000 0.199 81 E C 0.299 176.969 176.600 0.117 0.000 1.023 81 E CA 1.030 57.471 56.400 0.067 0.000 0.859 81 E CB -0.387 29.351 29.700 0.063 0.000 0.780 81 E HN 0.500 nan 8.360 nan 0.000 0.523 82 D N 1.451 121.947 120.400 0.160 0.000 2.348 82 D HA 0.014 4.679 4.640 0.040 0.000 0.216 82 D C 0.918 177.375 176.300 0.262 0.000 0.970 82 D CA 0.262 54.430 54.000 0.280 0.000 0.889 82 D CB -0.184 40.794 40.800 0.297 0.000 0.912 82 D HN 0.273 nan 8.370 nan 0.000 0.524 83 L N -0.993 120.325 121.223 0.158 0.000 2.467 83 L HA 0.528 4.892 4.340 0.040 0.000 0.270 83 L C 0.769 177.693 176.870 0.091 0.000 1.205 83 L CA 0.228 55.153 54.840 0.142 0.000 0.828 83 L CB 0.395 42.502 42.059 0.081 0.000 1.101 83 L HN 0.083 nan 8.230 nan 0.000 0.479 84 G N 0.771 109.627 108.800 0.093 0.000 2.325 84 G HA2 0.248 4.232 3.960 0.040 0.000 0.285 84 G HA3 0.248 4.232 3.960 0.040 0.000 0.285 84 G C -1.562 173.338 174.900 -0.001 0.000 1.303 84 G CA -0.498 44.610 45.100 0.013 0.000 0.970 84 G HN 0.796 nan 8.290 nan 0.000 0.490 85 V N 1.014 120.879 119.914 -0.082 0.000 2.370 85 V HA 0.561 4.705 4.120 0.040 0.000 0.283 85 V C -0.662 175.266 176.094 -0.277 0.000 1.023 85 V CA -0.573 61.636 62.300 -0.151 0.000 0.857 85 V CB 0.790 32.492 31.823 -0.202 0.000 0.985 85 V HN 0.558 nan 8.190 nan 0.000 0.443 86 Y N 4.514 124.728 120.300 -0.143 0.000 2.310 86 Y HA 0.641 5.215 4.550 0.039 0.000 0.326 86 Y C -0.192 175.646 175.900 -0.103 0.000 1.151 86 Y CA -0.414 57.712 58.100 0.043 0.000 1.195 86 Y CB 1.160 39.712 38.460 0.154 0.000 1.210 86 Y HN 0.498 nan 8.280 nan 0.000 0.483 87 F N 1.648 121.901 119.950 0.505 0.000 2.556 87 F HA 0.523 5.073 4.527 0.039 0.000 0.314 87 F C -0.143 175.917 175.800 0.433 0.000 1.106 87 F CA -1.222 57.035 58.000 0.427 0.000 0.911 87 F CB 1.157 40.352 39.000 0.326 0.000 1.190 87 F HN 0.567 nan 8.300 nan 0.000 0.448 88 c N 0.572 119.312 118.600 0.234 0.000 2.362 88 c HA 0.918 5.512 4.570 0.040 0.000 0.363 88 c C 0.093 174.176 174.090 -0.012 0.000 1.220 88 c CA -0.727 55.380 56.329 -0.370 0.000 2.379 88 c CB 1.073 42.913 42.510 -1.116 0.000 2.351 88 c HN 0.906 nan 8.230 nan 0.000 0.582 89 S N 0.996 116.584 115.700 -0.187 0.000 2.537 89 S HA 0.665 5.159 4.470 0.040 0.000 0.270 89 S C -1.430 172.970 174.600 -0.333 0.000 1.142 89 S CA -0.397 57.647 58.200 -0.260 0.000 0.870 89 S CB 1.667 64.747 63.200 -0.200 0.000 1.112 89 S HN 1.191 nan 8.310 nan 0.000 0.466 90 Q N 1.517 121.126 119.800 -0.318 0.000 2.365 90 Q HA 0.769 5.133 4.340 0.040 0.000 0.269 90 Q C -0.424 175.502 176.000 -0.124 0.000 1.061 90 Q CA -0.595 55.050 55.803 -0.263 0.000 0.816 90 Q CB 1.719 30.337 28.738 -0.200 0.000 1.325 90 Q HN 0.613 nan 8.270 nan 0.000 0.446 91 S N -0.055 115.640 115.700 -0.009 0.000 2.941 91 S HA 0.171 4.665 4.470 0.040 0.000 0.251 91 S C 0.287 174.815 174.600 -0.121 0.000 1.029 91 S CA -0.150 58.043 58.200 -0.011 0.000 1.062 91 S CB 0.125 63.355 63.200 0.048 0.000 0.977 91 S HN 0.597 nan 8.310 nan 0.000 0.552 92 T N 2.390 116.914 114.554 -0.050 0.000 2.777 92 T HA 0.022 4.396 4.350 0.040 0.000 0.266 92 T C 0.696 175.223 174.700 -0.289 0.000 1.040 92 T CA 1.215 63.220 62.100 -0.158 0.000 1.141 92 T CB -0.221 68.651 68.868 0.007 0.000 0.868 92 T HN 0.632 nan 8.240 nan 0.000 0.444 93 H N -0.447 118.571 119.070 -0.088 0.000 2.994 93 H HA 0.413 4.980 4.556 0.017 0.000 0.276 93 H C 0.161 175.437 175.328 -0.086 0.000 1.575 93 H CA -1.052 54.951 56.048 -0.075 0.000 1.583 93 H CB 0.178 29.911 29.762 -0.048 0.000 1.735 93 H HN -0.113 nan 8.280 nan 0.000 0.901 94 V N 3.401 123.361 119.914 0.077 0.000 2.625 94 V HA -0.084 4.060 4.120 0.040 0.000 0.305 94 V C -1.764 174.324 176.094 -0.009 0.000 1.055 94 V CA -0.499 61.808 62.300 0.011 0.000 1.209 94 V CB -0.349 31.482 31.823 0.013 0.000 0.877 94 V HN 0.537 nan 8.190 nan 0.000 0.489 98 F N 0.398 120.337 119.950 -0.019 0.000 2.538 98 F HA 0.764 5.319 4.527 0.046 0.000 0.325 98 F C 1.254 177.087 175.800 0.055 0.000 1.066 98 F CA -0.293 57.709 58.000 0.004 0.000 0.946 98 F CB 2.020 40.985 39.000 -0.059 0.000 1.199 98 F HN 1.092 nan 8.300 nan 0.000 0.473 99 G N 0.066 109.047 108.800 0.301 0.000 2.616 99 G HA2 0.377 4.361 3.960 0.040 0.000 0.268 99 G HA3 0.377 4.361 3.960 0.040 0.000 0.268 99 G C 0.939 176.042 174.900 0.339 0.000 1.213 99 G CA -0.220 45.026 45.100 0.244 0.000 0.926 99 G HN 0.933 nan 8.290 nan 0.000 0.523 100 G N -1.413 107.526 108.800 0.231 0.000 2.650 100 G HA2 0.472 4.456 3.960 0.040 0.000 0.214 100 G HA3 0.472 4.456 3.960 0.040 0.000 0.214 100 G C 0.962 175.966 174.900 0.173 0.000 1.136 100 G CA 0.951 46.178 45.100 0.212 0.000 0.789 100 G HN 1.968 nan 8.290 nan 0.000 0.536 101 G N -1.902 106.932 108.800 0.057 0.000 2.675 101 G HA2 0.188 4.172 3.960 0.040 0.000 0.686 101 G HA3 0.188 4.172 3.960 0.040 0.000 0.686 101 G C -0.649 174.172 174.900 -0.132 0.000 1.215 101 G CA -0.382 44.488 45.100 -0.383 0.000 0.777 101 G HN 0.612 nan 8.290 nan 0.000 0.638 102 T N 1.730 116.219 114.554 -0.108 0.000 2.881 102 T HA 0.506 4.881 4.350 0.040 0.000 0.291 102 T C 0.076 174.808 174.700 0.053 0.000 0.990 102 T CA -0.636 61.478 62.100 0.024 0.000 0.976 102 T CB 1.649 70.576 68.868 0.099 0.000 0.970 102 T HN 0.700 nan 8.240 nan 0.000 0.438 103 K N 4.115 124.542 120.400 0.045 0.000 2.285 103 K HA 0.409 4.753 4.320 0.040 0.000 0.286 103 K C -0.461 176.216 176.600 0.128 0.000 1.072 103 K CA -0.590 55.747 56.287 0.082 0.000 0.913 103 K CB 0.569 33.103 32.500 0.057 0.000 1.067 103 K HN 0.544 nan 8.250 nan 0.000 0.479 104 L N 4.462 125.809 121.223 0.206 0.000 2.313 104 L HA 0.210 4.574 4.340 0.040 0.000 0.282 104 L C -0.366 176.600 176.870 0.160 0.000 1.092 104 L CA 0.035 54.988 54.840 0.188 0.000 0.831 104 L CB 0.649 42.887 42.059 0.298 0.000 1.159 104 L HN 0.733 nan 8.230 nan 0.000 0.442 105 E N 5.516 125.798 120.200 0.138 0.000 2.187 105 E HA 0.315 4.689 4.350 0.040 0.000 0.268 105 E C -1.089 175.596 176.600 0.143 0.000 0.896 105 E CA -0.955 55.543 56.400 0.163 0.000 0.766 105 E CB 1.474 31.297 29.700 0.205 0.000 1.142 105 E HN 0.447 nan 8.360 nan 0.000 0.408 106 I N 4.096 124.739 120.570 0.123 0.000 2.352 106 I HA 0.171 4.366 4.170 0.040 0.000 0.290 106 I C 0.557 176.708 176.117 0.057 0.000 1.036 106 I CA -0.264 61.074 61.300 0.063 0.000 1.336 106 I CB 0.675 38.678 38.000 0.006 0.000 1.407 106 I HN 0.503 nan 8.210 nan 0.000 0.497 107 K N 6.120 126.539 120.400 0.031 0.000 2.382 107 K HA 0.264 4.608 4.320 0.040 0.000 0.275 107 K C 0.185 176.639 176.600 -0.244 0.000 1.009 107 K CA -0.244 56.037 56.287 -0.010 0.000 0.970 107 K CB 1.087 33.608 32.500 0.035 0.000 0.934 107 K HN 0.440 nan 8.250 nan 0.000 0.479 108 R N 0.870 121.025 120.500 -0.574 0.000 2.771 108 R HA 0.268 4.632 4.340 0.040 0.000 0.274 108 R C 0.422 176.479 176.300 -0.405 0.000 0.987 108 R CA -0.159 55.522 56.100 -0.697 0.000 0.908 108 R CB 1.775 31.246 30.300 -1.381 0.000 1.213 108 R HN 0.768 nan 8.270 nan 0.000 0.468 109 A N 1.596 124.299 122.820 -0.195 0.000 1.870 109 A HA -0.190 4.154 4.320 0.040 0.000 0.219 109 A C -0.294 177.326 177.584 0.061 0.000 1.224 109 A CA 2.101 54.111 52.037 -0.044 0.000 0.650 109 A CB -0.295 18.696 19.000 -0.016 0.000 0.836 109 A HN 0.771 nan 8.150 nan 0.000 0.454 110 D N -4.368 116.109 120.400 0.129 0.000 2.873 110 D HA 0.420 5.084 4.640 0.040 0.000 0.124 110 D C -0.973 175.484 176.300 0.262 0.000 0.806 110 D CA 1.064 55.252 54.000 0.313 0.000 1.401 110 D CB -0.719 40.216 40.800 0.225 0.000 5.015 110 D HN 0.912 nan 8.370 nan 0.000 0.794 111 A N 1.432 124.467 122.820 0.359 0.000 2.427 111 A HA 0.905 5.249 4.320 0.040 0.000 0.298 111 A C -0.350 177.396 177.584 0.270 0.000 1.036 111 A CA -0.017 52.176 52.037 0.260 0.000 0.701 111 A CB 1.581 20.703 19.000 0.202 0.000 1.250 111 A HN 0.835 nan 8.150 nan 0.000 0.412 112 A N 3.101 126.031 122.820 0.183 0.000 2.351 112 A HA 0.754 5.099 4.320 0.040 0.000 0.257 112 A C -2.448 175.171 177.584 0.059 0.000 1.087 112 A CA -1.349 50.751 52.037 0.106 0.000 0.798 112 A CB -0.391 18.668 19.000 0.098 0.000 1.033 112 A HN 0.555 nan 8.150 nan 0.000 0.488 113 P HA 0.233 nan 4.420 nan 0.000 0.275 113 P C -0.408 176.916 177.300 0.039 0.000 1.228 113 P CA 0.046 63.167 63.100 0.034 0.000 0.786 113 P CB 0.474 32.082 31.700 -0.154 0.000 0.927 114 T N 2.105 116.707 114.554 0.080 0.000 2.749 114 T HA 0.295 4.669 4.350 0.040 0.000 0.295 114 T C 0.170 174.911 174.700 0.069 0.000 0.936 114 T CA -0.226 61.912 62.100 0.063 0.000 1.060 114 T CB 0.120 69.032 68.868 0.072 0.000 0.904 114 T HN 0.053 nan 8.240 nan 0.000 0.500 115 V N 3.466 123.400 119.914 0.034 0.000 2.532 115 V HA 0.616 4.760 4.120 0.040 0.000 0.295 115 V C 0.117 176.233 176.094 0.037 0.000 1.041 115 V CA -0.671 61.643 62.300 0.024 0.000 0.926 115 V CB 1.900 33.695 31.823 -0.047 0.000 0.992 115 V HN 0.918 nan 8.190 nan 0.000 0.457 116 S N 4.179 119.925 115.700 0.077 0.000 2.571 116 S HA 0.645 5.139 4.470 0.040 0.000 0.284 116 S C -0.693 173.844 174.600 -0.106 0.000 1.128 116 S CA -0.358 57.838 58.200 -0.007 0.000 0.970 116 S CB 1.771 65.091 63.200 0.199 0.000 1.039 116 S HN 0.683 nan 8.310 nan 0.000 0.485 117 I N 2.757 123.160 120.570 -0.278 0.000 2.525 117 I HA 0.683 4.877 4.170 0.040 0.000 0.301 117 I C -1.831 174.030 176.117 -0.427 0.000 0.992 117 I CA -1.037 60.192 61.300 -0.119 0.000 1.162 117 I CB 0.899 38.978 38.000 0.132 0.000 1.332 117 I HN 0.581 nan 8.210 nan 0.000 0.458 118 F N 6.667 126.686 119.950 0.116 0.000 2.579 118 F HA 0.484 5.035 4.527 0.040 0.000 0.325 118 F C -2.307 173.430 175.800 -0.105 0.000 1.162 118 F CA -2.030 55.953 58.000 -0.028 0.000 0.946 118 F CB 1.311 40.282 39.000 -0.049 0.000 1.211 118 F HN 0.263 nan 8.300 nan 0.000 0.447 119 P HA 0.142 nan 4.420 nan 0.000 0.271 119 P C -2.524 174.623 177.300 -0.255 0.000 1.233 119 P CA -1.007 61.778 63.100 -0.526 0.000 0.789 119 P CB -0.040 31.108 31.700 -0.921 0.000 0.951 120 P HA 0.006 nan 4.420 nan 0.000 0.267 120 P C -0.108 177.066 177.300 -0.210 0.000 1.200 120 P CA 0.227 63.131 63.100 -0.326 0.000 0.772 120 P CB 0.065 31.430 31.700 -0.559 0.000 0.855 121 S N 0.916 116.527 115.700 -0.148 0.000 2.580 121 S HA 0.106 4.600 4.470 0.040 0.000 0.274 121 S C 1.330 175.879 174.600 -0.084 0.000 1.329 121 S CA -0.263 57.880 58.200 -0.096 0.000 1.036 121 S CB 0.406 63.561 63.200 -0.075 0.000 0.919 121 S HN 0.333 nan 8.310 nan 0.000 0.515 122 S N 2.037 117.704 115.700 -0.055 0.000 2.389 122 S HA -0.221 4.273 4.470 0.040 0.000 0.231 122 S C 1.720 176.297 174.600 -0.037 0.000 1.052 122 S CA 2.173 60.352 58.200 -0.035 0.000 1.053 122 S CB -0.668 62.519 63.200 -0.021 0.000 0.886 122 S HN 0.882 nan 8.310 nan 0.000 0.456 123 E N 0.877 121.052 120.200 -0.041 0.000 2.077 123 E HA -0.154 4.220 4.350 0.040 0.000 0.193 123 E C 2.211 178.784 176.600 -0.045 0.000 0.989 123 E CA 1.052 57.430 56.400 -0.037 0.000 0.800 123 E CB -0.188 29.490 29.700 -0.036 0.000 0.746 123 E HN 0.569 nan 8.360 nan 0.000 0.452 124 Q N 0.265 120.026 119.800 -0.064 0.000 2.083 124 Q HA -0.114 4.250 4.340 0.040 0.000 0.198 124 Q C 2.148 178.106 176.000 -0.071 0.000 0.969 124 Q CA 0.856 56.614 55.803 -0.074 0.000 0.838 124 Q CB -0.018 28.657 28.738 -0.105 0.000 0.900 124 Q HN 0.291 nan 8.270 nan 0.000 0.436 125 L N 0.474 121.651 121.223 -0.078 0.000 1.989 125 L HA -0.206 4.158 4.340 0.040 0.000 0.211 125 L C 2.738 179.597 176.870 -0.019 0.000 1.071 125 L CA 1.916 56.726 54.840 -0.051 0.000 0.749 125 L CB -0.885 41.154 42.059 -0.033 0.000 0.890 125 L HN 0.458 nan 8.230 nan 0.000 0.431 126 T N -3.946 110.598 114.554 -0.018 0.000 3.051 126 T HA -0.095 4.279 4.350 0.040 0.000 0.269 126 T C 1.742 176.436 174.700 -0.011 0.000 1.127 126 T CA 0.968 63.063 62.100 -0.008 0.000 1.107 126 T CB -0.284 68.579 68.868 -0.008 0.000 0.898 126 T HN 0.419 nan 8.240 nan 0.000 0.517 127 S N 0.280 115.969 115.700 -0.019 0.000 2.575 127 S HA 0.427 4.921 4.470 0.040 0.000 0.215 127 S C 1.621 176.211 174.600 -0.016 0.000 0.966 127 S CA 0.274 58.463 58.200 -0.019 0.000 0.911 127 S CB -0.645 62.540 63.200 -0.025 0.000 0.780 127 S HN 1.384 nan 8.310 nan 0.000 0.514 128 G N -0.193 108.598 108.800 -0.014 0.000 2.248 128 G HA2 0.169 4.153 3.960 0.040 0.000 0.252 128 G HA3 0.169 4.153 3.960 0.040 0.000 0.252 128 G C 0.177 175.070 174.900 -0.013 0.000 1.085 128 G CA -0.234 44.862 45.100 -0.005 0.000 0.845 128 G HN 1.272 nan 8.290 nan 0.000 0.494 129 G N -1.561 107.218 108.800 -0.035 0.000 2.690 129 G HA2 1.029 5.013 3.960 0.040 0.000 0.291 129 G HA3 1.029 5.013 3.960 0.040 0.000 0.291 129 G C -0.707 174.129 174.900 -0.107 0.000 1.403 129 G CA 0.115 45.183 45.100 -0.053 0.000 0.864 129 G HN 1.856 nan 8.290 nan 0.000 0.480 130 A N 0.319 123.058 122.820 -0.136 0.000 2.476 130 A HA 0.777 5.121 4.320 0.040 0.000 0.280 130 A C -0.487 176.943 177.584 -0.256 0.000 1.081 130 A CA -0.433 51.443 52.037 -0.268 0.000 0.753 130 A CB 1.349 20.155 19.000 -0.323 0.000 1.248 130 A HN 0.974 nan 8.150 nan 0.000 0.424 131 S N 0.794 116.327 115.700 -0.278 0.000 2.482 131 S HA 0.683 5.177 4.470 0.040 0.000 0.303 131 S C -0.369 174.064 174.600 -0.278 0.000 1.091 131 S CA -0.551 57.499 58.200 -0.249 0.000 1.057 131 S CB 1.706 64.800 63.200 -0.177 0.000 1.031 131 S HN 0.684 nan 8.310 nan 0.000 0.485 132 V N 3.202 122.929 119.914 -0.312 0.000 2.513 132 V HA 0.593 4.738 4.120 0.040 0.000 0.299 132 V C -0.432 175.591 176.094 -0.118 0.000 1.035 132 V CA -0.625 61.552 62.300 -0.204 0.000 0.889 132 V CB 1.742 33.406 31.823 -0.264 0.000 0.988 132 V HN 0.679 nan 8.190 nan 0.000 0.440 133 V N 3.230 123.216 119.914 0.120 0.000 2.604 133 V HA 0.511 4.655 4.120 0.040 0.000 0.305 133 V C -0.486 175.738 176.094 0.218 0.000 1.043 133 V CA -0.497 61.856 62.300 0.088 0.000 0.888 133 V CB 1.909 33.625 31.823 -0.178 0.000 0.995 133 V HN 1.007 nan 8.190 nan 0.000 0.429 134 c N 5.615 124.269 118.600 0.090 0.000 2.431 134 c HA 0.720 5.315 4.570 0.040 0.000 0.321 134 c C -0.725 173.262 174.090 -0.171 0.000 1.202 134 c CA -0.724 55.592 56.329 -0.021 0.000 1.398 134 c CB -0.018 42.420 42.510 -0.120 0.000 2.047 134 c HN 0.770 nan 8.230 nan 0.000 0.465 135 F N 5.715 125.775 119.950 0.184 0.000 2.436 135 F HA 0.630 5.181 4.527 0.040 0.000 0.340 135 F C -0.145 175.689 175.800 0.057 0.000 1.113 135 F CA -0.821 57.254 58.000 0.125 0.000 1.022 135 F CB 1.329 40.443 39.000 0.190 0.000 1.128 135 F HN 0.211 nan 8.300 nan 0.000 0.466 136 L N 4.098 125.462 121.223 0.235 0.000 2.324 136 L HA 0.344 4.708 4.340 0.040 0.000 0.274 136 L C -0.777 176.287 176.870 0.324 0.000 1.012 136 L CA -0.485 54.440 54.840 0.143 0.000 0.859 136 L CB 0.938 42.945 42.059 -0.087 0.000 1.224 136 L HN 0.508 nan 8.230 nan 0.000 0.429 137 N N 2.263 121.122 118.700 0.265 0.000 2.399 137 N HA 0.443 5.207 4.740 0.040 0.000 0.295 137 N C -0.545 175.092 175.510 0.211 0.000 1.048 137 N CA -0.825 52.353 53.050 0.214 0.000 0.886 137 N CB 0.776 39.329 38.487 0.110 0.000 1.185 137 N HN 0.501 nan 8.380 nan 0.000 0.487 138 N N 0.432 119.195 118.700 0.104 0.000 2.708 138 N HA -0.203 4.561 4.740 0.040 0.000 0.255 138 N C -1.447 174.143 175.510 0.133 0.000 1.046 138 N CA 0.615 53.693 53.050 0.046 0.000 0.715 138 N CB -1.520 36.994 38.487 0.046 0.000 0.895 138 N HN 0.413 nan 8.380 nan 0.000 0.545 139 F N -1.974 118.033 119.950 0.094 0.000 2.497 139 F HA 0.860 5.411 4.527 0.040 0.000 0.331 139 F C -0.093 175.891 175.800 0.306 0.000 1.060 139 F CA -1.476 56.560 58.000 0.060 0.000 0.989 139 F CB 1.187 40.038 39.000 -0.248 0.000 1.245 139 F HN 0.037 nan 8.300 nan 0.000 0.486 140 Y N 2.049 122.600 120.300 0.419 0.000 2.480 140 Y HA 0.456 5.030 4.550 0.040 0.000 0.329 140 Y C -2.895 173.348 175.900 0.571 0.000 1.127 140 Y CA -2.233 56.137 58.100 0.451 0.000 1.037 140 Y CB 2.236 40.850 38.460 0.256 0.000 1.320 140 Y HN 0.526 nan 8.280 nan 0.000 0.446 141 P HA 0.140 nan 4.420 nan 0.000 0.312 141 P C -0.280 177.012 177.300 -0.013 0.000 1.307 141 P CA 0.137 62.812 63.100 -0.708 0.000 0.738 141 P CB 1.250 32.629 31.700 -0.535 0.000 1.422 142 K N -0.777 119.463 120.400 -0.268 0.000 2.186 142 K HA 0.015 4.359 4.320 0.040 0.000 0.202 142 K C 0.447 177.124 176.600 0.128 0.000 1.052 142 K CA 0.849 56.923 56.287 -0.356 0.000 0.965 142 K CB -0.392 31.517 32.500 -0.985 0.000 0.746 142 K HN 0.265 nan 8.250 nan 0.000 0.457 143 D N 0.986 121.418 120.400 0.052 0.000 2.389 143 D HA 0.140 4.804 4.640 0.040 0.000 0.247 143 D C -0.450 176.008 176.300 0.262 0.000 1.128 143 D CA 0.474 54.530 54.000 0.093 0.000 0.884 143 D CB 1.080 41.861 40.800 -0.032 0.000 1.194 143 D HN 0.213 nan 8.370 nan 0.000 0.441 144 I N 1.867 122.612 120.570 0.291 0.000 2.918 144 I HA 0.190 4.385 4.170 0.040 0.000 0.301 144 I C -1.603 174.608 176.117 0.156 0.000 1.312 144 I CA -0.734 60.663 61.300 0.162 0.000 1.007 144 I CB 2.328 40.209 38.000 -0.199 0.000 1.281 144 I HN 0.124 nan 8.210 nan 0.000 0.440 145 N N 4.506 123.232 118.700 0.044 0.000 2.346 145 N HA 0.517 5.281 4.740 0.040 0.000 0.289 145 N C -1.447 174.031 175.510 -0.053 0.000 1.027 145 N CA -0.296 52.775 53.050 0.035 0.000 0.864 145 N CB 2.773 41.276 38.487 0.028 0.000 1.370 145 N HN 0.182 nan 8.380 nan 0.000 0.481 146 V N 2.537 122.411 119.914 -0.066 0.000 2.417 146 V HA 0.392 4.537 4.120 0.040 0.000 0.291 146 V C -0.016 175.986 176.094 -0.152 0.000 1.024 146 V CA -0.596 61.597 62.300 -0.177 0.000 0.861 146 V CB 1.539 33.215 31.823 -0.246 0.000 0.985 146 V HN 0.419 nan 8.190 nan 0.000 0.436 147 K N 3.947 124.222 120.400 -0.207 0.000 2.274 147 K HA 0.424 4.769 4.320 0.040 0.000 0.262 147 K C -1.407 175.060 176.600 -0.222 0.000 0.961 147 K CA -0.414 55.796 56.287 -0.127 0.000 0.833 147 K CB 1.672 34.130 32.500 -0.070 0.000 1.102 147 K HN 0.585 nan 8.250 nan 0.000 0.436 148 W N 3.161 124.445 121.300 -0.026 0.000 2.338 148 W HA 0.289 4.973 4.660 0.040 0.000 0.307 148 W C 0.009 176.498 176.519 -0.050 0.000 1.167 148 W CA -0.473 56.856 57.345 -0.028 0.000 1.208 148 W CB 1.017 30.473 29.460 -0.008 0.000 1.228 148 W HN 0.161 nan 8.180 nan 0.000 0.499 149 K N 4.821 125.326 120.400 0.176 0.000 2.413 149 K HA 0.505 4.850 4.320 0.040 0.000 0.257 149 K C -0.808 175.767 176.600 -0.040 0.000 0.946 149 K CA -0.761 55.548 56.287 0.035 0.000 0.823 149 K CB 1.923 34.405 32.500 -0.031 0.000 1.109 149 K HN 0.348 nan 8.250 nan 0.000 0.427 150 I N 3.100 123.575 120.570 -0.158 0.000 2.321 150 I HA 0.068 4.262 4.170 0.040 0.000 0.291 150 I C -0.327 175.554 176.117 -0.393 0.000 0.998 150 I CA -0.304 60.743 61.300 -0.422 0.000 1.227 150 I CB 1.174 38.855 38.000 -0.532 0.000 1.368 150 I HN 0.694 nan 8.210 nan 0.000 0.466 151 D N 5.614 125.781 120.400 -0.387 0.000 2.708 151 D HA -0.196 4.468 4.640 0.040 0.000 0.236 151 D C 1.152 177.368 176.300 -0.141 0.000 1.146 151 D CA 1.550 55.421 54.000 -0.215 0.000 0.662 151 D CB -0.852 39.879 40.800 -0.115 0.000 1.059 151 D HN 1.127 nan 8.370 nan 0.000 0.428 152 G N -0.933 107.785 108.800 -0.135 0.000 2.267 152 G HA2 -0.329 3.655 3.960 0.040 0.000 0.257 152 G HA3 -0.329 3.655 3.960 0.040 0.000 0.257 152 G C 0.375 175.231 174.900 -0.075 0.000 0.998 152 G CA 0.813 45.860 45.100 -0.088 0.000 0.620 152 G HN 1.046 nan 8.290 nan 0.000 0.529 153 S N 0.544 116.189 115.700 -0.092 0.000 2.457 153 S HA 0.511 5.006 4.470 0.040 0.000 0.289 153 S C 0.278 174.843 174.600 -0.059 0.000 1.163 153 S CA 0.303 58.462 58.200 -0.070 0.000 1.078 153 S CB 1.240 64.395 63.200 -0.074 0.000 0.987 153 S HN 0.529 nan 8.310 nan 0.000 0.482 154 E N 2.456 122.639 120.200 -0.027 0.000 2.442 154 E HA 0.061 4.435 4.350 0.040 0.000 0.262 154 E C -0.372 176.234 176.600 0.010 0.000 1.004 154 E CA 0.051 56.453 56.400 0.004 0.000 0.928 154 E CB 0.441 30.146 29.700 0.009 0.000 0.937 154 E HN 0.469 nan 8.360 nan 0.000 0.446 155 R N 2.215 122.747 120.500 0.053 0.000 2.473 155 R HA 0.090 4.454 4.340 0.040 0.000 0.303 155 R C -0.219 176.134 176.300 0.089 0.000 1.002 155 R CA -0.150 55.977 56.100 0.044 0.000 0.884 155 R CB 0.807 31.117 30.300 0.016 0.000 1.173 155 R HN 0.654 nan 8.270 nan 0.000 0.464 156 Q N 1.185 121.022 119.800 0.062 0.000 2.189 156 Q HA 0.247 4.611 4.340 0.040 0.000 0.223 156 Q C -0.677 175.357 176.000 0.058 0.000 0.828 156 Q CA -0.315 55.535 55.803 0.079 0.000 0.967 156 Q CB 0.653 29.432 28.738 0.068 0.000 1.139 156 Q HN 0.379 nan 8.270 nan 0.000 0.497 157 N N 0.654 119.373 118.700 0.031 0.000 2.456 157 N HA 0.509 5.273 4.740 0.040 0.000 0.296 157 N C 0.264 175.772 175.510 -0.004 0.000 1.102 157 N CA 0.167 53.228 53.050 0.019 0.000 0.924 157 N CB 1.451 39.946 38.487 0.014 0.000 1.186 157 N HN 0.212 nan 8.380 nan 0.000 0.492 158 G N -0.878 107.918 108.800 -0.006 0.000 2.137 158 G HA2 -0.223 3.761 3.960 0.040 0.000 0.237 158 G HA3 -0.223 3.761 3.960 0.040 0.000 0.237 158 G C -0.558 174.307 174.900 -0.058 0.000 1.002 158 G CA 0.013 45.092 45.100 -0.033 0.000 0.702 158 G HN 0.442 nan 8.290 nan 0.000 0.515 159 V N 1.096 121.003 119.914 -0.012 0.000 2.427 159 V HA 0.696 4.840 4.120 0.040 0.000 0.286 159 V C 0.579 176.703 176.094 0.050 0.000 1.034 159 V CA -0.634 61.675 62.300 0.015 0.000 0.893 159 V CB 1.750 33.647 31.823 0.124 0.000 0.982 159 V HN 0.307 nan 8.190 nan 0.000 0.452 160 L N 5.111 126.362 121.223 0.046 0.000 2.356 160 L HA 0.566 4.930 4.340 0.040 0.000 0.277 160 L C -0.315 176.602 176.870 0.077 0.000 0.996 160 L CA -0.328 54.550 54.840 0.063 0.000 0.822 160 L CB 1.655 43.737 42.059 0.038 0.000 1.256 160 L HN 0.650 nan 8.230 nan 0.000 0.413 161 N N 1.268 120.027 118.700 0.099 0.000 2.370 161 N HA 0.625 5.389 4.740 0.040 0.000 0.303 161 N C -1.110 174.460 175.510 0.101 0.000 1.103 161 N CA -0.517 52.556 53.050 0.038 0.000 0.848 161 N CB 2.213 40.716 38.487 0.027 0.000 1.235 161 N HN 0.407 nan 8.380 nan 0.000 0.496 162 S N 1.126 116.820 115.700 -0.010 0.000 2.603 162 S HA 0.342 4.836 4.470 0.040 0.000 0.274 162 S C -1.827 172.838 174.600 0.108 0.000 1.168 162 S CA -0.673 57.623 58.200 0.161 0.000 0.963 162 S CB 0.623 63.905 63.200 0.137 0.000 1.078 162 S HN 0.486 nan 8.310 nan 0.000 0.477 163 W N 3.686 125.067 121.300 0.135 0.000 2.496 163 W HA 0.347 5.031 4.660 0.041 0.000 0.327 163 W C 0.864 177.465 176.519 0.137 0.000 1.086 163 W CA -0.633 56.807 57.345 0.157 0.000 1.222 163 W CB 1.870 31.409 29.460 0.132 0.000 1.304 163 W HN 0.789 nan 8.180 nan 0.000 0.547 164 T N -0.808 113.946 114.554 0.334 0.000 2.788 164 T HA 0.114 4.488 4.350 0.040 0.000 0.287 164 T C 0.191 175.070 174.700 0.299 0.000 1.007 164 T CA -0.648 61.594 62.100 0.237 0.000 1.005 164 T CB 1.196 70.147 68.868 0.137 0.000 1.012 164 T HN 0.206 nan 8.240 nan 0.000 0.530 165 D N 0.357 120.876 120.400 0.199 0.000 2.384 165 D HA 0.103 4.767 4.640 0.040 0.000 0.244 165 D C 0.372 176.730 176.300 0.096 0.000 1.251 165 D CA -0.249 53.869 54.000 0.195 0.000 0.961 165 D CB 0.420 41.286 40.800 0.110 0.000 1.116 165 D HN 0.685 nan 8.370 nan 0.000 0.484 166 Q N 0.704 120.486 119.800 -0.029 0.000 2.300 166 Q HA -0.021 4.343 4.340 0.040 0.000 0.280 166 Q C -0.706 175.158 176.000 -0.226 0.000 1.033 166 Q CA -0.146 55.380 55.803 -0.463 0.000 0.903 166 Q CB 0.602 29.070 28.738 -0.450 0.000 1.195 166 Q HN 0.214 nan 8.270 nan 0.000 0.386 167 D N 1.930 122.179 120.400 -0.252 0.000 2.339 167 D HA 0.022 4.687 4.640 0.040 0.000 0.241 167 D C 0.806 177.037 176.300 -0.114 0.000 1.183 167 D CA 0.032 53.951 54.000 -0.134 0.000 0.859 167 D CB 1.026 41.757 40.800 -0.116 0.000 1.067 167 D HN 0.598 nan 8.370 nan 0.000 0.484 168 S N 3.940 119.599 115.700 -0.068 0.000 2.440 168 S HA -0.202 4.293 4.470 0.040 0.000 0.238 168 S C 1.554 176.127 174.600 -0.046 0.000 1.010 168 S CA 0.728 58.900 58.200 -0.047 0.000 0.972 168 S CB -0.174 63.017 63.200 -0.015 0.000 0.774 168 S HN 0.507 nan 8.310 nan 0.000 0.501 169 K N 1.397 121.769 120.400 -0.047 0.000 2.063 169 K HA -0.135 4.209 4.320 0.040 0.000 0.208 169 K C 1.092 177.664 176.600 -0.047 0.000 1.048 169 K CA 1.742 58.005 56.287 -0.039 0.000 0.928 169 K CB -0.241 32.239 32.500 -0.035 0.000 0.713 169 K HN 0.774 nan 8.250 nan 0.000 0.442 170 D N -2.796 117.564 120.400 -0.065 0.000 2.516 170 D HA 0.079 4.743 4.640 0.040 0.000 0.241 170 D C -0.148 176.091 176.300 -0.102 0.000 1.246 170 D CA -0.123 53.835 54.000 -0.070 0.000 0.808 170 D CB 0.579 41.347 40.800 -0.053 0.000 1.147 170 D HN -0.117 nan 8.370 nan 0.000 0.527 171 S N -0.799 114.826 115.700 -0.125 0.000 3.382 171 S HA -0.183 4.312 4.470 0.040 0.000 0.293 171 S C 0.598 175.082 174.600 -0.194 0.000 1.262 171 S CA 1.185 59.285 58.200 -0.166 0.000 0.969 171 S CB -2.506 60.588 63.200 -0.176 0.000 1.136 171 S HN 0.894 nan 8.310 nan 0.000 0.635 172 T N -1.174 113.267 114.554 -0.188 0.000 2.897 172 T HA 0.745 5.120 4.350 0.040 0.000 0.278 172 T C -0.293 174.157 174.700 -0.417 0.000 0.981 172 T CA -0.596 61.406 62.100 -0.163 0.000 0.973 172 T CB 1.014 69.846 68.868 -0.061 0.000 1.092 172 T HN 0.166 nan 8.240 nan 0.000 0.543 173 Y N -0.524 119.590 120.300 -0.310 0.000 2.528 173 Y HA 0.666 5.240 4.550 0.040 0.000 0.335 173 Y C 0.653 176.168 175.900 -0.641 0.000 1.093 173 Y CA -0.837 57.003 58.100 -0.434 0.000 1.134 173 Y CB 2.412 40.579 38.460 -0.488 0.000 1.253 173 Y HN 0.766 nan 8.280 nan 0.000 0.478 174 S N 2.450 118.088 115.700 -0.103 0.000 2.634 174 S HA 0.710 5.204 4.470 0.040 0.000 0.296 174 S C -1.375 173.336 174.600 0.184 0.000 1.104 174 S CA -0.836 57.397 58.200 0.055 0.000 0.920 174 S CB 1.950 65.188 63.200 0.063 0.000 1.111 174 S HN 0.568 nan 8.310 nan 0.000 0.493 175 M N 2.365 122.104 119.600 0.231 0.000 2.371 175 M HA 0.484 4.988 4.480 0.040 0.000 0.287 175 M C -1.674 174.633 176.300 0.011 0.000 1.149 175 M CA -0.298 54.966 55.300 -0.061 0.000 0.929 175 M CB 2.011 34.478 32.600 -0.221 0.000 1.683 175 M HN 0.713 nan 8.290 nan 0.000 0.470 176 S N 2.295 117.964 115.700 -0.052 0.000 2.521 176 S HA 0.761 5.255 4.470 0.040 0.000 0.295 176 S C -1.437 173.139 174.600 -0.041 0.000 1.098 176 S CA -0.323 57.921 58.200 0.074 0.000 0.999 176 S CB 1.727 65.073 63.200 0.244 0.000 1.034 176 S HN 0.729 nan 8.310 nan 0.000 0.483 177 S N 2.685 118.385 115.700 0.000 0.000 2.594 177 S HA 0.680 5.175 4.470 0.040 0.000 0.296 177 S C -1.244 173.497 174.600 0.236 0.000 1.124 177 S CA -0.377 57.899 58.200 0.126 0.000 1.011 177 S CB 1.276 64.575 63.200 0.165 0.000 1.016 177 S HN 0.748 nan 8.310 nan 0.000 0.485 178 T N 5.082 119.715 114.554 0.131 0.000 2.833 178 T HA 0.404 4.778 4.350 0.040 0.000 0.297 178 T C -0.824 173.767 174.700 -0.182 0.000 1.015 178 T CA -0.371 61.714 62.100 -0.024 0.000 0.963 178 T CB 0.862 69.700 68.868 -0.051 0.000 0.955 178 T HN 0.566 nan 8.240 nan 0.000 0.449 179 L N 4.043 124.944 121.223 -0.537 0.000 2.264 179 L HA 0.631 4.995 4.340 0.040 0.000 0.289 179 L C -0.257 176.369 176.870 -0.406 0.000 1.044 179 L CA 0.313 54.754 54.840 -0.665 0.000 0.807 179 L CB 0.986 42.226 42.059 -1.366 0.000 1.192 179 L HN 0.486 nan 8.230 nan 0.000 0.425 180 T N 6.767 121.175 114.554 -0.243 0.000 2.779 180 T HA 0.693 5.068 4.350 0.040 0.000 0.280 180 T C -0.394 174.240 174.700 -0.109 0.000 0.987 180 T CA -0.279 61.723 62.100 -0.164 0.000 0.966 180 T CB 0.783 69.585 68.868 -0.111 0.000 0.933 180 T HN 0.508 nan 8.240 nan 0.000 0.442 181 L N 1.638 122.812 121.223 -0.081 0.000 2.303 181 L HA 0.676 5.040 4.340 0.040 0.000 0.256 181 L C 0.815 177.688 176.870 0.006 0.000 1.034 181 L CA -1.474 53.361 54.840 -0.008 0.000 0.832 181 L CB 1.574 43.673 42.059 0.066 0.000 1.403 181 L HN 0.592 nan 8.230 nan 0.000 0.419 182 T N -2.901 111.676 114.554 0.039 0.000 2.900 182 T HA 0.095 4.469 4.350 0.040 0.000 0.307 182 T C 0.863 175.612 174.700 0.081 0.000 1.065 182 T CA -0.236 61.889 62.100 0.042 0.000 1.105 182 T CB 1.133 70.028 68.868 0.046 0.000 0.979 182 T HN 0.789 nan 8.240 nan 0.000 0.544 183 K N 1.055 121.493 120.400 0.063 0.000 2.063 183 K HA -0.196 4.148 4.320 0.040 0.000 0.208 183 K C 1.530 178.226 176.600 0.159 0.000 1.048 183 K CA 2.000 58.352 56.287 0.109 0.000 0.928 183 K CB -0.303 32.236 32.500 0.065 0.000 0.713 183 K HN 0.662 nan 8.250 nan 0.000 0.442 184 D N 0.341 120.801 120.400 0.100 0.000 2.144 184 D HA -0.167 4.497 4.640 0.040 0.000 0.199 184 D C 1.850 178.205 176.300 0.092 0.000 0.984 184 D CA 1.284 55.331 54.000 0.078 0.000 0.834 184 D CB -0.093 40.734 40.800 0.046 0.000 0.955 184 D HN 0.415 nan 8.370 nan 0.000 0.465 185 E N -0.122 120.153 120.200 0.125 0.000 2.072 185 E HA -0.210 4.164 4.350 0.040 0.000 0.191 185 E C 2.080 178.851 176.600 0.284 0.000 0.985 185 E CA 0.828 57.332 56.400 0.173 0.000 0.801 185 E CB -0.536 29.265 29.700 0.169 0.000 0.750 185 E HN 0.377 nan 8.360 nan 0.000 0.452 186 Y N 1.292 121.690 120.300 0.163 0.000 2.181 186 Y HA -0.089 4.485 4.550 0.040 0.000 0.288 186 Y C 1.544 177.586 175.900 0.237 0.000 1.146 186 Y CA 2.161 60.390 58.100 0.215 0.000 1.164 186 Y CB -0.056 38.436 38.460 0.054 0.000 0.982 186 Y HN 0.112 nan 8.280 nan 0.000 0.515 187 E N -0.364 119.854 120.200 0.029 0.000 2.502 187 E HA -0.033 4.341 4.350 0.040 0.000 0.194 187 E C 1.827 178.374 176.600 -0.088 0.000 1.062 187 E CA 0.002 56.353 56.400 -0.082 0.000 0.867 187 E CB 0.039 29.757 29.700 0.031 0.000 0.888 187 E HN 0.454 nan 8.360 nan 0.000 0.510 188 R N 0.025 120.468 120.500 -0.094 0.000 2.297 188 R HA 0.078 4.442 4.340 0.040 0.000 0.197 188 R C 0.442 176.446 176.300 -0.494 0.000 0.943 188 R CA 0.468 56.409 56.100 -0.266 0.000 1.038 188 R CB 0.327 30.442 30.300 -0.308 0.000 0.957 188 R HN 0.182 nan 8.270 nan 0.000 0.484 189 H N -1.183 117.845 119.070 -0.070 0.000 2.908 189 H HA 0.179 4.760 4.556 0.040 0.000 0.350 189 H C 0.023 175.279 175.328 -0.119 0.000 1.217 189 H CA -0.594 55.374 56.048 -0.133 0.000 1.168 189 H CB 1.819 31.442 29.762 -0.232 0.000 1.891 189 H HN 0.023 nan 8.280 nan 0.000 0.566 190 N N -1.552 117.126 118.700 -0.037 0.000 2.028 190 N HA -0.039 4.726 4.740 0.040 0.000 0.230 190 N C -0.324 175.167 175.510 -0.031 0.000 1.354 190 N CA -0.174 52.898 53.050 0.037 0.000 0.855 190 N CB 0.644 39.148 38.487 0.028 0.000 1.111 190 N HN 0.213 nan 8.380 nan 0.000 0.480 191 S N 0.006 115.539 115.700 -0.278 0.000 2.422 191 S HA 0.435 4.929 4.470 0.040 0.000 0.298 191 S C -1.624 172.592 174.600 -0.640 0.000 1.118 191 S CA -0.490 57.526 58.200 -0.307 0.000 1.083 191 S CB -0.102 62.975 63.200 -0.205 0.000 0.971 191 S HN 0.248 nan 8.310 nan 0.000 0.478 192 Y N 2.655 122.703 120.300 -0.421 0.000 2.331 192 Y HA 0.446 5.020 4.550 0.040 0.000 0.334 192 Y C 0.436 176.174 175.900 -0.271 0.000 0.960 192 Y CA -0.694 57.161 58.100 -0.407 0.000 1.130 192 Y CB 2.350 40.369 38.460 -0.735 0.000 1.164 192 Y HN 0.477 nan 8.280 nan 0.000 0.458 193 T N 2.493 117.087 114.554 0.067 0.000 2.881 193 T HA 0.309 4.683 4.350 0.040 0.000 0.290 193 T C -1.348 173.293 174.700 -0.099 0.000 1.000 193 T CA -0.582 61.509 62.100 -0.016 0.000 0.978 193 T CB 1.090 69.917 68.868 -0.068 0.000 0.997 193 T HN 0.740 nan 8.240 nan 0.000 0.443 194 c N 4.256 122.666 118.600 -0.315 0.000 2.281 194 c HA 0.578 5.172 4.570 0.040 0.000 0.323 194 c C -0.188 173.651 174.090 -0.418 0.000 1.270 194 c CA -0.442 55.458 56.329 -0.715 0.000 1.559 194 c CB -0.877 41.121 42.510 -0.853 0.000 2.239 194 c HN 0.929 nan 8.230 nan 0.000 0.488 195 E N 3.849 123.819 120.200 -0.384 0.000 2.145 195 E HA 0.585 4.959 4.350 0.040 0.000 0.270 195 E C -0.585 175.877 176.600 -0.231 0.000 0.906 195 E CA -0.206 56.052 56.400 -0.237 0.000 0.761 195 E CB 1.832 31.435 29.700 -0.161 0.000 1.116 195 E HN 0.839 nan 8.360 nan 0.000 0.408 196 A N 3.096 125.803 122.820 -0.188 0.000 2.273 196 A HA 0.437 4.782 4.320 0.040 0.000 0.315 196 A C -0.290 177.231 177.584 -0.105 0.000 1.256 196 A CA -0.546 51.386 52.037 -0.175 0.000 0.851 196 A CB 0.947 19.821 19.000 -0.211 0.000 1.172 196 A HN 0.469 nan 8.150 nan 0.000 0.508 197 T N 2.458 116.967 114.554 -0.075 0.000 2.767 197 T HA 0.547 4.921 4.350 0.040 0.000 0.284 197 T C -0.722 173.996 174.700 0.031 0.000 0.973 197 T CA 0.208 62.294 62.100 -0.023 0.000 0.996 197 T CB 0.351 69.203 68.868 -0.027 0.000 0.927 197 T HN 0.774 nan 8.240 nan 0.000 0.456 198 H N 1.298 120.324 119.070 -0.074 0.000 2.930 198 H HA 0.384 4.964 4.556 0.040 0.000 0.371 198 H C 0.974 176.293 175.328 -0.015 0.000 1.169 198 H CA -0.820 55.192 56.048 -0.060 0.000 1.157 198 H CB 1.420 31.129 29.762 -0.089 0.000 1.789 198 H HN 0.341 nan 8.280 nan 0.000 0.547 199 K N 1.006 121.084 120.400 -0.537 0.000 2.127 199 K HA -0.200 4.144 4.320 0.040 0.000 0.212 199 K C 1.259 177.787 176.600 -0.120 0.000 1.050 199 K CA 2.484 58.581 56.287 -0.317 0.000 0.929 199 K CB -0.567 31.703 32.500 -0.383 0.000 0.715 199 K HN 0.852 nan 8.250 nan 0.000 0.457 200 T N -2.015 112.531 114.554 -0.013 0.000 2.977 200 T HA -0.042 4.332 4.350 0.040 0.000 0.271 200 T C 1.162 175.909 174.700 0.078 0.000 1.105 200 T CA 0.797 62.968 62.100 0.119 0.000 1.116 200 T CB -0.031 68.999 68.868 0.269 0.000 0.878 200 T HN 0.142 nan 8.240 nan 0.000 0.509 201 S N -0.197 115.536 115.700 0.055 0.000 2.547 201 S HA 0.454 4.948 4.470 0.040 0.000 0.270 201 S C 0.905 175.512 174.600 0.012 0.000 1.150 201 S CA -0.073 58.146 58.200 0.032 0.000 0.850 201 S CB 1.547 64.769 63.200 0.036 0.000 1.118 201 S HN 0.341 nan 8.310 nan 0.000 0.461 202 T N 0.130 114.687 114.554 0.005 0.000 3.067 202 T HA 0.169 4.543 4.350 0.040 0.000 0.261 202 T C 0.776 175.473 174.700 -0.006 0.000 1.110 202 T CA 0.783 62.881 62.100 -0.004 0.000 1.113 202 T CB -0.489 68.376 68.868 -0.004 0.000 0.917 202 T HN 0.844 nan 8.240 nan 0.000 0.499 203 S N 2.653 118.351 115.700 -0.003 0.000 2.437 203 S HA 0.595 5.089 4.470 0.040 0.000 0.305 203 S C -2.802 171.791 174.600 -0.012 0.000 1.109 203 S CA -1.686 56.509 58.200 -0.009 0.000 1.099 203 S CB 1.277 64.472 63.200 -0.008 0.000 1.004 203 S HN 0.186 nan 8.310 nan 0.000 0.475 204 P HA 0.174 nan 4.420 nan 0.000 0.267 204 P C -0.330 176.945 177.300 -0.042 0.000 1.200 204 P CA -0.296 62.781 63.100 -0.038 0.000 0.772 204 P CB 0.411 32.078 31.700 -0.055 0.000 0.855 205 I N 1.744 122.283 120.570 -0.052 0.000 2.474 205 I HA 0.176 4.371 4.170 0.040 0.000 0.287 205 I C 0.263 176.332 176.117 -0.081 0.000 1.048 205 I CA -0.518 60.749 61.300 -0.056 0.000 1.383 205 I CB 0.905 38.871 38.000 -0.056 0.000 1.412 205 I HN 0.028 nan 8.210 nan 0.000 0.531 206 V N 6.189 126.062 119.914 -0.069 0.000 2.531 206 V HA 0.425 4.569 4.120 0.040 0.000 0.301 206 V C -0.306 175.747 176.094 -0.069 0.000 1.034 206 V CA -0.743 61.507 62.300 -0.082 0.000 0.865 206 V CB 1.921 33.704 31.823 -0.067 0.000 0.995 206 V HN 0.601 nan 8.190 nan 0.000 0.424 207 K N 2.043 122.391 120.400 -0.086 0.000 2.371 207 K HA 0.894 5.239 4.320 0.040 0.000 0.251 207 K C -0.829 175.749 176.600 -0.036 0.000 0.934 207 K CA -0.276 55.980 56.287 -0.053 0.000 0.798 207 K CB 2.307 34.771 32.500 -0.060 0.000 1.204 207 K HN 0.796 nan 8.250 nan 0.000 0.427 208 S N 1.216 116.925 115.700 0.015 0.000 2.570 208 S HA 0.741 5.235 4.470 0.040 0.000 0.270 208 S C -1.559 173.128 174.600 0.144 0.000 1.149 208 S CA -0.916 57.297 58.200 0.021 0.000 0.837 208 S CB 0.789 63.974 63.200 -0.025 0.000 1.124 208 S HN 0.489 nan 8.310 nan 0.000 0.465 209 F N -0.312 119.710 119.950 0.120 0.000 2.675 209 F HA 0.810 5.361 4.527 0.040 0.000 0.324 209 F C -0.969 174.928 175.800 0.161 0.000 1.106 209 F CA -0.881 57.188 58.000 0.115 0.000 0.970 209 F CB 1.182 40.244 39.000 0.105 0.000 1.385 209 F HN 0.463 nan 8.300 nan 0.000 0.489 210 N N 0.790 119.736 118.700 0.410 0.000 2.352 210 N HA 0.338 5.102 4.740 0.040 0.000 0.291 210 N C 0.154 175.879 175.510 0.359 0.000 1.040 210 N CA -0.552 52.658 53.050 0.267 0.000 0.864 210 N CB 2.406 40.974 38.487 0.134 0.000 1.440 210 N HN 0.802 nan 8.380 nan 0.000 0.483 211 R N 0.710 121.415 120.500 0.342 0.000 2.120 211 R HA -0.109 4.256 4.340 0.040 0.000 0.234 211 R C 0.777 177.162 176.300 0.142 0.000 1.123 211 R CA 1.012 57.265 56.100 0.255 0.000 0.975 211 R CB 0.005 30.395 30.300 0.150 0.000 0.866 211 R HN 0.694 nan 8.270 nan 0.000 0.446 212 E N 0.000 120.264 120.200 0.107 0.000 2.725 212 E HA 0.000 4.374 4.350 0.040 0.000 0.291 212 E CA 0.000 56.441 56.400 0.068 0.000 0.976 212 E CB 0.000 29.726 29.700 0.044 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440