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 1r3k_1_A DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FScRASQSIG TDIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIANYYcQQ SNRWPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 0.000 176.296 176.300 -0.007 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 2 I N 1.157 121.717 120.570 -0.017 0.000 2.517 2 I HA 0.052 4.222 4.170 0.000 0.000 0.285 2 I C 0.207 176.309 176.117 -0.026 0.000 1.106 2 I CA -0.233 61.056 61.300 -0.018 0.000 1.402 2 I CB 0.301 38.283 38.000 -0.029 0.000 1.399 2 I HN 0.147 nan 8.210 nan 0.000 0.535 3 L N 8.382 129.600 121.223 -0.008 0.000 2.292 3 L HA 0.398 4.738 4.340 0.000 0.000 0.284 3 L C -0.826 176.043 176.870 -0.002 0.000 1.065 3 L CA -0.191 54.648 54.840 -0.002 0.000 0.806 3 L CB 0.824 42.890 42.059 0.011 0.000 1.175 3 L HN 0.356 nan 8.230 nan 0.000 0.431 4 L N 4.704 125.923 121.223 -0.006 0.000 2.305 4 L HA 0.545 4.885 4.340 0.000 0.000 0.284 4 L C -0.170 176.713 176.870 0.022 0.000 1.013 4 L CA -0.101 54.733 54.840 -0.011 0.000 0.819 4 L CB 1.511 43.530 42.059 -0.066 0.000 1.227 4 L HN 0.609 nan 8.230 nan 0.000 0.417 5 T N 3.545 118.124 114.554 0.042 0.000 2.779 5 T HA 0.489 4.839 4.350 0.000 0.000 0.280 5 T C -0.181 174.569 174.700 0.084 0.000 0.987 5 T CA -0.580 61.555 62.100 0.059 0.000 0.966 5 T CB 1.103 70.007 68.868 0.059 0.000 0.933 5 T HN 0.379 nan 8.240 nan 0.000 0.442 6 Q N 2.170 122.022 119.800 0.087 0.000 2.394 6 Q HA 0.518 4.858 4.340 0.000 0.000 0.259 6 Q C -0.807 175.263 176.000 0.117 0.000 1.021 6 Q CA -0.519 55.359 55.803 0.126 0.000 0.805 6 Q CB 1.518 30.327 28.738 0.118 0.000 1.226 6 Q HN 0.473 nan 8.270 nan 0.000 0.476 7 S N 3.504 119.278 115.700 0.123 0.000 2.502 7 S HA 0.609 5.079 4.470 0.000 0.000 0.304 7 S C -2.124 172.536 174.600 0.100 0.000 1.097 7 S CA -0.998 57.259 58.200 0.095 0.000 1.045 7 S CB 1.491 64.733 63.200 0.071 0.000 1.019 7 S HN 0.462 nan 8.310 nan 0.000 0.481 8 P HA 0.433 nan 4.420 nan 0.000 0.279 8 P C 0.420 177.779 177.300 0.097 0.000 1.276 8 P CA -0.533 62.610 63.100 0.073 0.000 0.801 8 P CB 0.824 32.554 31.700 0.049 0.000 1.127 9 A N 0.761 123.629 122.820 0.078 0.000 1.872 9 A HA 0.048 4.368 4.320 0.000 0.000 0.214 9 A C 1.398 179.042 177.584 0.100 0.000 1.187 9 A CA 1.024 53.108 52.037 0.078 0.000 0.614 9 A CB -0.764 18.271 19.000 0.057 0.000 0.826 9 A HN 0.524 nan 8.150 nan 0.000 0.442 10 I N -0.897 119.728 120.570 0.090 0.000 2.707 10 I HA 0.528 4.698 4.170 0.000 0.000 0.309 10 I C -1.046 175.125 176.117 0.090 0.000 1.001 10 I CA -0.812 60.550 61.300 0.103 0.000 1.129 10 I CB 1.861 39.911 38.000 0.085 0.000 1.308 10 I HN 0.194 nan 8.210 nan 0.000 0.466 11 L N 3.503 124.782 121.223 0.093 0.000 2.580 11 L HA 0.402 4.742 4.340 0.000 0.000 0.266 11 L C -0.468 176.413 176.870 0.018 0.000 0.955 11 L CA 0.155 55.008 54.840 0.023 0.000 0.886 11 L CB 1.720 43.747 42.059 -0.053 0.000 1.263 11 L HN 0.558 nan 8.230 nan 0.000 0.406 12 S N 2.266 117.971 115.700 0.009 0.000 2.671 12 S HA 0.931 5.401 4.470 0.000 0.000 0.272 12 S C -0.703 173.883 174.600 -0.022 0.000 1.174 12 S CA -0.085 58.129 58.200 0.023 0.000 1.004 12 S CB 1.844 65.071 63.200 0.045 0.000 1.077 12 S HN 0.962 nan 8.310 nan 0.000 0.553 13 V N -0.035 119.875 119.914 -0.008 0.000 2.901 13 V HA 0.292 4.412 4.120 0.000 0.000 0.260 13 V C -1.577 174.503 176.094 -0.023 0.000 1.836 13 V CA -0.698 61.580 62.300 -0.037 0.000 0.909 13 V CB 1.347 33.123 31.823 -0.077 0.000 1.378 13 V HN 0.804 nan 8.190 nan 0.000 0.442 14 S N 5.231 120.911 115.700 -0.033 0.000 2.508 14 S HA 0.649 5.119 4.470 0.000 0.000 0.284 14 S C -2.745 171.827 174.600 -0.046 0.000 1.192 14 S CA -0.954 57.227 58.200 -0.032 0.000 1.070 14 S CB 1.644 64.829 63.200 -0.024 0.000 1.004 14 S HN 0.773 nan 8.310 nan 0.000 0.493 15 P HA 0.018 nan 4.420 nan 0.000 0.259 15 P C 0.958 178.227 177.300 -0.053 0.000 1.155 15 P CA 1.384 64.451 63.100 -0.055 0.000 0.759 15 P CB 0.005 31.670 31.700 -0.059 0.000 0.753 16 G N 0.186 108.951 108.800 -0.059 0.000 2.205 16 G HA2 -0.268 3.692 3.960 0.000 0.000 0.261 16 G HA3 -0.268 3.692 3.960 0.000 0.000 0.261 16 G C 0.422 175.280 174.900 -0.070 0.000 0.980 16 G CA 0.434 45.497 45.100 -0.062 0.000 0.632 16 G HN 0.860 nan 8.290 nan 0.000 0.533 17 E N -0.106 120.051 120.200 -0.072 0.000 2.405 17 E HA 0.731 5.081 4.350 0.000 0.000 0.253 17 E C 0.420 176.958 176.600 -0.104 0.000 1.257 17 E CA 0.377 56.730 56.400 -0.079 0.000 0.960 17 E CB 0.243 29.898 29.700 -0.074 0.000 1.077 17 E HN 1.138 nan 8.360 nan 0.000 0.512 18 R N -0.478 119.957 120.500 -0.108 0.000 2.346 18 R HA 0.547 4.887 4.340 0.000 0.000 0.311 18 R C -1.063 175.139 176.300 -0.164 0.000 0.983 18 R CA -0.301 55.720 56.100 -0.131 0.000 0.880 18 R CB 1.205 31.440 30.300 -0.108 0.000 1.100 18 R HN 0.477 nan 8.270 nan 0.000 0.453 19 V N 3.341 123.124 119.914 -0.218 0.000 2.823 19 V HA 0.690 4.810 4.120 0.000 0.000 0.312 19 V C -1.314 174.557 176.094 -0.372 0.000 1.072 19 V CA -0.366 61.743 62.300 -0.319 0.000 0.937 19 V CB 2.604 34.181 31.823 -0.409 0.000 1.013 19 V HN 0.943 nan 8.190 nan 0.000 0.430 20 S N 5.626 121.070 115.700 -0.426 0.000 2.594 20 S HA 0.690 5.160 4.470 0.000 0.000 0.296 20 S C -1.145 173.220 174.600 -0.391 0.000 1.124 20 S CA -0.264 57.740 58.200 -0.327 0.000 1.011 20 S CB 1.222 64.322 63.200 -0.166 0.000 1.016 20 S HN 0.535 nan 8.310 nan 0.000 0.485 21 F N 1.567 121.420 119.950 -0.163 0.000 2.422 21 F HA 0.617 5.144 4.527 0.000 0.000 0.333 21 F C 0.938 176.778 175.800 0.068 0.000 1.095 21 F CA -0.526 57.438 58.000 -0.060 0.000 1.038 21 F CB 1.508 40.450 39.000 -0.097 0.000 1.156 21 F HN 0.429 nan 8.300 nan 0.000 0.483 22 S N 1.798 117.702 115.700 0.341 0.000 2.501 22 S HA 0.621 5.092 4.470 0.000 0.000 0.301 22 S C -1.261 173.584 174.600 0.408 0.000 1.096 22 S CA -0.519 57.880 58.200 0.333 0.000 1.063 22 S CB 1.138 64.448 63.200 0.182 0.000 1.042 22 S HN 0.840 nan 8.310 nan 0.000 0.494 23 c N 6.335 125.191 118.600 0.427 0.000 2.478 23 c HA 0.636 5.206 4.570 0.000 0.000 0.334 23 c C -0.478 173.778 174.090 0.277 0.000 1.106 23 c CA -0.683 55.816 56.329 0.283 0.000 1.363 23 c CB -0.256 42.323 42.510 0.115 0.000 1.941 23 c HN 1.041 nan 8.230 nan 0.000 0.436 24 R N 4.695 125.303 120.500 0.181 0.000 2.255 24 R HA 0.698 5.038 4.340 0.000 0.000 0.326 24 R C 0.084 176.462 176.300 0.129 0.000 0.986 24 R CA -0.044 56.152 56.100 0.161 0.000 0.847 24 R CB 1.152 31.512 30.300 0.100 0.000 1.111 24 R HN 0.882 nan 8.270 nan 0.000 0.452 25 A N 2.694 125.618 122.820 0.173 0.000 2.340 25 A HA 0.165 4.485 4.320 0.000 0.000 0.268 25 A C 0.908 178.538 177.584 0.075 0.000 1.100 25 A CA -0.124 51.979 52.037 0.111 0.000 0.803 25 A CB 0.736 19.833 19.000 0.162 0.000 1.043 25 A HN 0.971 nan 8.150 nan 0.000 0.488 26 S N 0.596 116.323 115.700 0.045 0.000 2.660 26 S HA 0.169 4.639 4.470 0.000 0.000 0.228 26 S C 0.383 175.006 174.600 0.037 0.000 0.966 26 S CA 0.622 58.844 58.200 0.037 0.000 0.940 26 S CB -0.688 62.527 63.200 0.025 0.000 0.773 26 S HN 1.123 nan 8.310 nan 0.000 0.535 27 Q N -0.762 119.067 119.800 0.048 0.000 2.791 27 Q HA 0.263 4.603 4.340 0.000 0.000 0.280 27 Q C -1.414 174.625 176.000 0.065 0.000 0.928 27 Q CA -0.688 55.143 55.803 0.047 0.000 0.819 27 Q CB 0.302 29.062 28.738 0.037 0.000 1.552 27 Q HN 0.025 nan 8.270 nan 0.000 0.410 28 S N 1.626 117.362 115.700 0.060 0.000 2.571 28 S HA 0.172 4.642 4.470 0.000 0.000 0.297 28 S C 0.841 175.495 174.600 0.090 0.000 1.234 28 S CA -0.019 58.227 58.200 0.078 0.000 1.120 28 S CB -0.651 62.581 63.200 0.054 0.000 0.923 28 S HN 0.492 nan 8.310 nan 0.000 0.504 29 I N 2.911 123.563 120.570 0.136 0.000 3.877 29 I HA 0.481 4.651 4.170 0.000 0.000 0.332 29 I C 1.096 177.282 176.117 0.116 0.000 1.525 29 I CA -0.278 61.075 61.300 0.089 0.000 1.146 29 I CB -0.708 37.296 38.000 0.006 0.000 1.137 29 I HN 0.801 nan 8.210 nan 0.000 0.424 30 G N 3.069 111.972 108.800 0.171 0.000 2.574 30 G HA2 -0.403 3.557 3.960 0.000 0.000 0.301 30 G HA3 -0.403 3.557 3.960 0.000 0.000 0.301 30 G C 0.677 175.755 174.900 0.296 0.000 1.166 30 G CA 1.032 46.237 45.100 0.174 0.000 0.971 30 G HN 0.705 nan 8.290 nan 0.000 0.542 31 T N -2.706 111.978 114.554 0.218 0.000 3.170 31 T HA 0.398 4.748 4.350 0.000 0.000 0.288 31 T C 0.174 174.891 174.700 0.029 0.000 0.992 31 T CA 0.947 63.198 62.100 0.251 0.000 0.909 31 T CB 0.555 69.570 68.868 0.245 0.000 1.133 31 T HN 0.334 nan 8.240 nan 0.000 0.530 32 D N 2.136 122.483 120.400 -0.089 0.000 2.848 32 D HA 0.308 4.948 4.640 0.000 0.000 0.232 32 D C -0.520 175.290 176.300 -0.817 0.000 1.107 32 D CA 0.010 53.800 54.000 -0.350 0.000 1.020 32 D CB -0.062 40.624 40.800 -0.190 0.000 1.148 32 D HN 0.417 nan 8.370 nan 0.000 0.453 33 I N 1.062 121.054 120.570 -0.963 0.000 2.498 33 I HA 0.199 4.369 4.170 0.000 0.000 0.290 33 I C -0.922 174.606 176.117 -0.982 0.000 1.032 33 I CA -0.653 59.987 61.300 -1.101 0.000 1.073 33 I CB 1.392 38.547 38.000 -1.409 0.000 1.251 33 I HN 0.041 nan 8.210 nan 0.000 0.426 34 H N 4.514 123.238 119.070 -0.576 0.000 2.731 34 H HA 0.442 4.998 4.556 0.000 0.000 0.368 34 H C -1.618 173.385 175.328 -0.541 0.000 1.168 34 H CA -0.580 55.194 56.048 -0.456 0.000 1.181 34 H CB 1.277 30.771 29.762 -0.446 0.000 1.743 34 H HN 0.548 nan 8.280 nan 0.000 0.547 35 W N 0.980 122.108 121.300 -0.286 0.000 2.702 35 W HA 0.451 5.112 4.660 0.000 0.000 0.331 35 W C -1.019 175.187 176.519 -0.521 0.000 1.049 35 W CA -0.508 56.694 57.345 -0.238 0.000 1.230 35 W CB 1.129 30.530 29.460 -0.098 0.000 1.408 35 W HN 0.378 nan 8.180 nan 0.000 0.492 36 Y N 1.109 121.582 120.300 0.288 0.000 2.499 36 Y HA 0.392 4.942 4.550 0.000 0.000 0.347 36 Y C -0.003 175.917 175.900 0.033 0.000 0.987 36 Y CA -1.367 56.811 58.100 0.131 0.000 1.044 36 Y CB 2.085 40.610 38.460 0.108 0.000 1.245 36 Y HN 0.279 nan 8.280 nan 0.000 0.461 37 Q N 2.555 122.350 119.800 -0.008 0.000 2.309 37 Q HA 0.428 4.768 4.340 0.000 0.000 0.264 37 Q C -1.554 174.343 176.000 -0.172 0.000 1.008 37 Q CA -0.853 54.741 55.803 -0.349 0.000 0.853 37 Q CB 2.078 30.568 28.738 -0.412 0.000 1.314 37 Q HN 0.836 nan 8.270 nan 0.000 0.448 38 Q N 3.504 123.179 119.800 -0.208 0.000 2.269 38 Q HA 0.361 4.701 4.340 0.000 0.000 0.263 38 Q C -1.393 174.551 176.000 -0.093 0.000 0.983 38 Q CA -0.382 55.368 55.803 -0.088 0.000 0.777 38 Q CB 1.584 30.323 28.738 0.001 0.000 1.273 38 Q HN 0.639 nan 8.270 nan 0.000 0.440 39 R N 0.614 121.069 120.500 -0.075 0.000 2.553 39 R HA 0.429 4.769 4.340 0.000 0.000 0.263 39 R C -0.267 176.014 176.300 -0.033 0.000 1.066 39 R CA -0.498 55.572 56.100 -0.051 0.000 1.135 39 R CB 0.929 31.203 30.300 -0.042 0.000 1.148 39 R HN 0.476 nan 8.270 nan 0.000 0.558 40 T N 3.216 117.756 114.554 -0.024 0.000 2.866 40 T HA -0.045 4.305 4.350 0.000 0.000 0.293 40 T C 0.105 174.790 174.700 -0.025 0.000 1.005 40 T CA 0.428 62.517 62.100 -0.018 0.000 1.162 40 T CB -0.198 68.659 68.868 -0.017 0.000 0.968 40 T HN 0.632 nan 8.240 nan 0.000 0.530 41 N N 0.865 119.551 118.700 -0.024 0.000 2.740 41 N HA -0.132 4.608 4.740 0.000 0.000 0.248 41 N C 0.144 175.632 175.510 -0.037 0.000 1.062 41 N CA 1.149 54.181 53.050 -0.030 0.000 0.704 41 N CB -1.296 37.175 38.487 -0.026 0.000 0.968 41 N HN 0.862 nan 8.380 nan 0.000 0.547 42 G N -1.474 107.300 108.800 -0.044 0.000 2.630 42 G HA2 0.683 4.643 3.960 0.000 0.000 0.296 42 G HA3 0.683 4.643 3.960 0.000 0.000 0.296 42 G C -0.610 174.251 174.900 -0.065 0.000 1.285 42 G CA -0.282 44.789 45.100 -0.049 0.000 0.958 42 G HN 0.069 nan 8.290 nan 0.000 0.479 43 S N 0.430 116.092 115.700 -0.064 0.000 2.654 43 S HA 0.614 5.085 4.470 0.000 0.000 0.283 43 S C -2.363 172.190 174.600 -0.077 0.000 1.180 43 S CA -0.719 57.432 58.200 -0.082 0.000 1.021 43 S CB 1.611 64.771 63.200 -0.067 0.000 1.018 43 S HN 0.388 nan 8.310 nan 0.000 0.532 44 P HA 0.275 nan 4.420 nan 0.000 0.269 44 P C -0.751 176.581 177.300 0.052 0.000 1.209 44 P CA -0.174 62.896 63.100 -0.050 0.000 0.776 44 P CB 0.424 32.016 31.700 -0.180 0.000 0.876 45 R N 2.601 123.161 120.500 0.100 0.000 2.476 45 R HA 0.407 4.747 4.340 0.000 0.000 0.305 45 R C -0.981 175.360 176.300 0.069 0.000 0.965 45 R CA -1.052 55.090 56.100 0.069 0.000 0.867 45 R CB 0.593 30.880 30.300 -0.023 0.000 1.176 45 R HN 0.313 nan 8.270 nan 0.000 0.447 46 L N 5.575 126.823 121.223 0.041 0.000 2.513 46 L HA 0.064 4.404 4.340 0.000 0.000 0.272 46 L C -0.152 176.606 176.870 -0.186 0.000 1.187 46 L CA 0.861 55.583 54.840 -0.197 0.000 0.895 46 L CB 0.575 42.547 42.059 -0.144 0.000 1.147 46 L HN 0.862 nan 8.230 nan 0.000 0.483 47 L N 5.270 126.356 121.223 -0.228 0.000 2.526 47 L HA 0.320 4.660 4.340 0.000 0.000 0.210 47 L C -0.167 176.638 176.870 -0.107 0.000 1.048 47 L CA -0.003 54.709 54.840 -0.212 0.000 0.852 47 L CB 0.281 42.151 42.059 -0.315 0.000 1.128 47 L HN 0.437 nan 8.230 nan 0.000 0.482 48 I N 0.932 121.476 120.570 -0.044 0.000 2.656 48 I HA 0.246 4.416 4.170 0.000 0.000 0.292 48 I C -0.779 175.381 176.117 0.073 0.000 1.144 48 I CA -0.485 60.851 61.300 0.060 0.000 1.038 48 I CB 2.031 40.116 38.000 0.142 0.000 1.244 48 I HN 0.129 nan 8.210 nan 0.000 0.420 49 K N 4.221 124.681 120.400 0.100 0.000 2.259 49 K HA 0.592 4.912 4.320 0.000 0.000 0.249 49 K C -0.952 175.836 176.600 0.314 0.000 0.942 49 K CA -0.638 55.730 56.287 0.136 0.000 0.816 49 K CB 1.557 34.054 32.500 -0.006 0.000 1.155 49 K HN 0.433 nan 8.250 nan 0.000 0.428 50 Y N 1.217 121.730 120.300 0.355 0.000 3.305 50 Y HA -0.367 4.183 4.550 0.000 0.000 0.212 50 Y C 1.069 177.019 175.900 0.082 0.000 1.248 50 Y CA 0.961 59.125 58.100 0.107 0.000 1.359 50 Y CB -2.245 36.284 38.460 0.114 0.000 1.407 50 Y HN 1.083 nan 8.280 nan 0.000 0.572 51 A N -2.556 120.368 122.820 0.174 0.000 1.693 51 A HA -0.401 3.919 4.320 0.000 0.000 0.227 51 A C 1.805 179.552 177.584 0.272 0.000 0.457 51 A CA 2.529 54.736 52.037 0.283 0.000 1.106 51 A CB -2.099 17.113 19.000 0.353 0.000 1.453 51 A HN 0.701 nan 8.150 nan 0.000 0.714 52 S N -0.498 115.334 115.700 0.220 0.000 2.620 52 S HA 0.184 4.654 4.470 0.000 0.000 0.234 52 S C 0.453 175.133 174.600 0.133 0.000 1.064 52 S CA 0.351 58.645 58.200 0.157 0.000 0.920 52 S CB -0.008 63.268 63.200 0.127 0.000 0.826 52 S HN 0.713 nan 8.310 nan 0.000 0.557 53 E N 3.317 123.606 120.200 0.147 0.000 2.868 53 E HA 0.020 4.370 4.350 0.000 0.000 0.246 53 E C -0.104 176.558 176.600 0.104 0.000 0.962 53 E CA -0.127 56.346 56.400 0.122 0.000 0.955 53 E CB 0.166 29.954 29.700 0.148 0.000 0.903 53 E HN 0.395 nan 8.360 nan 0.000 0.524 54 S N 3.481 119.227 115.700 0.076 0.000 2.617 54 S HA 0.406 4.876 4.470 0.000 0.000 0.269 54 S C 0.328 174.955 174.600 0.045 0.000 1.292 54 S CA -0.932 57.305 58.200 0.061 0.000 1.010 54 S CB 1.140 64.377 63.200 0.061 0.000 0.944 54 S HN 0.294 nan 8.310 nan 0.000 0.536 55 I N 1.160 121.746 120.570 0.026 0.000 2.676 55 I HA 0.377 4.547 4.170 0.000 0.000 0.309 55 I C 0.764 176.892 176.117 0.018 0.000 0.990 55 I CA -0.617 60.690 61.300 0.012 0.000 1.168 55 I CB 1.629 39.619 38.000 -0.017 0.000 1.343 55 I HN 0.778 nan 8.210 nan 0.000 0.482 56 S N 2.108 117.817 115.700 0.015 0.000 2.505 56 S HA 0.459 4.929 4.470 0.000 0.000 0.276 56 S C 0.860 175.468 174.600 0.015 0.000 1.274 56 S CA 0.631 58.841 58.200 0.017 0.000 1.053 56 S CB 0.154 63.363 63.200 0.015 0.000 0.919 56 S HN 1.072 nan 8.310 nan 0.000 0.490 57 G N 4.090 112.903 108.800 0.021 0.000 2.195 57 G HA2 -0.172 3.788 3.960 0.000 0.000 0.224 57 G HA3 -0.172 3.788 3.960 0.000 0.000 0.224 57 G C -0.014 174.905 174.900 0.031 0.000 0.990 57 G CA -0.082 45.031 45.100 0.022 0.000 0.639 57 G HN 0.635 nan 8.290 nan 0.000 0.514 58 I N 2.122 122.714 120.570 0.037 0.000 2.353 58 I HA 0.361 4.531 4.170 0.000 0.000 0.293 58 I C -1.526 174.664 176.117 0.122 0.000 0.992 58 I CA -2.811 58.525 61.300 0.060 0.000 1.268 58 I CB 0.530 38.541 38.000 0.018 0.000 1.387 58 I HN -0.124 nan 8.210 nan 0.000 0.478 59 P HA -0.011 nan 4.420 nan 0.000 0.267 59 P C 0.796 178.200 177.300 0.174 0.000 1.195 59 P CA 0.120 63.329 63.100 0.180 0.000 0.773 59 P CB 0.440 32.277 31.700 0.229 0.000 0.837 60 S N 1.817 117.570 115.700 0.088 0.000 2.607 60 S HA -0.097 4.373 4.470 0.000 0.000 0.224 60 S C 1.475 176.090 174.600 0.025 0.000 0.969 60 S CA 0.169 58.406 58.200 0.061 0.000 0.927 60 S CB -0.544 62.675 63.200 0.031 0.000 0.772 60 S HN 0.582 nan 8.310 nan 0.000 0.533 61 R N -0.231 120.253 120.500 -0.026 0.000 2.236 61 R HA 0.178 4.518 4.340 0.000 0.000 0.208 61 R C -0.447 175.726 176.300 -0.212 0.000 1.036 61 R CA 0.135 56.145 56.100 -0.149 0.000 1.001 61 R CB -0.415 29.739 30.300 -0.244 0.000 0.896 61 R HN 0.359 nan 8.270 nan 0.000 0.464 62 F N 2.493 122.434 119.950 -0.016 0.000 2.438 62 F HA 0.218 4.745 4.527 0.000 0.000 0.356 62 F C 0.462 176.235 175.800 -0.046 0.000 1.099 62 F CA 0.094 58.074 58.000 -0.034 0.000 1.185 62 F CB 1.398 40.392 39.000 -0.011 0.000 1.115 62 F HN 0.138 nan 8.300 nan 0.000 0.526 63 S N 1.827 117.589 115.700 0.102 0.000 2.588 63 S HA 0.952 5.422 4.470 0.000 0.000 0.275 63 S C -0.644 173.944 174.600 -0.019 0.000 1.130 63 S CA -0.779 57.446 58.200 0.041 0.000 0.855 63 S CB 1.911 65.117 63.200 0.010 0.000 1.116 63 S HN 0.893 nan 8.310 nan 0.000 0.472 64 G N 0.338 109.137 108.800 -0.002 0.000 2.638 64 G HA2 0.689 4.649 3.960 0.000 0.000 0.302 64 G HA3 0.689 4.649 3.960 0.000 0.000 0.302 64 G C -0.888 174.062 174.900 0.083 0.000 1.365 64 G CA -0.494 44.596 45.100 -0.017 0.000 0.987 64 G HN 1.477 nan 8.290 nan 0.000 0.495 65 S N -0.362 115.408 115.700 0.117 0.000 2.595 65 S HA 0.983 5.453 4.470 0.000 0.000 0.281 65 S C -0.087 174.624 174.600 0.185 0.000 1.117 65 S CA -0.191 58.086 58.200 0.128 0.000 0.873 65 S CB 2.102 65.336 63.200 0.056 0.000 1.108 65 S HN 2.546 nan 8.310 nan 0.000 0.477 66 G N 0.090 108.960 108.800 0.116 0.000 2.339 66 G HA2 0.488 4.448 3.960 0.000 0.000 0.381 66 G HA3 0.488 4.448 3.960 0.000 0.000 0.381 66 G C -0.859 173.983 174.900 -0.097 0.000 1.400 66 G CA -0.113 44.944 45.100 -0.070 0.000 1.002 66 G HN 2.273 nan 8.290 nan 0.000 0.633 67 S N -1.022 114.390 115.700 -0.480 0.000 2.558 67 S HA 0.915 5.385 4.470 0.000 0.000 0.277 67 S C 0.788 175.175 174.600 -0.354 0.000 1.143 67 S CA 0.748 58.827 58.200 -0.202 0.000 0.865 67 S CB 1.331 64.519 63.200 -0.020 0.000 1.102 67 S HN 3.078 nan 8.310 nan 0.000 0.454 68 G N 1.895 110.667 108.800 -0.046 0.000 3.594 68 G HA2 -0.255 3.705 3.960 0.000 0.000 0.285 68 G HA3 -0.255 3.705 3.960 0.000 0.000 0.285 68 G C 0.742 175.678 174.900 0.059 0.000 1.551 68 G CA 1.092 46.187 45.100 -0.009 0.000 1.061 68 G HN 2.352 nan 8.290 nan 0.000 0.624 69 T N -2.454 112.037 114.554 -0.105 0.000 3.144 69 T HA 0.466 4.816 4.350 0.000 0.000 0.290 69 T C -0.297 174.371 174.700 -0.053 0.000 0.966 69 T CA 0.925 63.056 62.100 0.051 0.000 0.907 69 T CB 0.815 69.708 68.868 0.042 0.000 1.152 69 T HN 0.505 nan 8.240 nan 0.000 0.532 70 D N 0.807 120.919 120.400 -0.479 0.000 2.696 70 D HA 0.532 5.172 4.640 0.000 0.000 0.251 70 D C -1.518 174.359 176.300 -0.705 0.000 1.188 70 D CA -0.214 53.584 54.000 -0.338 0.000 0.876 70 D CB 1.867 42.561 40.800 -0.177 0.000 1.334 70 D HN 0.202 nan 8.370 nan 0.000 0.540 71 F N 0.272 120.309 119.950 0.145 0.000 2.599 71 F HA 0.471 4.998 4.527 0.000 0.000 0.311 71 F C 0.264 176.256 175.800 0.320 0.000 1.076 71 F CA -0.689 57.451 58.000 0.233 0.000 0.937 71 F CB 2.296 41.467 39.000 0.285 0.000 1.282 71 F HN -0.012 nan 8.300 nan 0.000 0.460 72 T N 0.710 115.507 114.554 0.405 0.000 2.971 72 T HA 0.619 4.969 4.350 0.000 0.000 0.304 72 T C -1.532 173.122 174.700 -0.076 0.000 1.038 72 T CA -0.607 61.609 62.100 0.194 0.000 1.007 72 T CB 1.803 70.719 68.868 0.080 0.000 1.055 72 T HN 0.576 nan 8.240 nan 0.000 0.451 73 L N 2.207 123.159 121.223 -0.451 0.000 2.282 73 L HA 0.794 5.134 4.340 0.000 0.000 0.288 73 L C -0.413 176.332 176.870 -0.208 0.000 1.033 73 L CA 0.222 54.650 54.840 -0.688 0.000 0.807 73 L CB 1.474 42.612 42.059 -1.534 0.000 1.209 73 L HN 0.836 nan 8.230 nan 0.000 0.423 74 S N 4.936 120.555 115.700 -0.134 0.000 2.607 74 S HA 0.746 5.216 4.470 0.000 0.000 0.303 74 S C -0.733 173.796 174.600 -0.119 0.000 1.086 74 S CA -0.506 57.627 58.200 -0.112 0.000 0.995 74 S CB 1.550 64.685 63.200 -0.109 0.000 1.084 74 S HN 0.531 nan 8.310 nan 0.000 0.507 75 I N 2.420 122.869 120.570 -0.203 0.000 2.500 75 I HA 0.301 4.471 4.170 0.000 0.000 0.286 75 I C -1.174 174.787 176.117 -0.259 0.000 1.063 75 I CA -0.704 60.386 61.300 -0.350 0.000 1.062 75 I CB 1.857 39.611 38.000 -0.410 0.000 1.223 75 I HN 0.446 nan 8.210 nan 0.000 0.435 76 N N 4.745 123.305 118.700 -0.235 0.000 2.411 76 N HA 0.235 4.975 4.740 0.000 0.000 0.259 76 N C -0.231 175.182 175.510 -0.163 0.000 1.103 76 N CA 0.198 53.151 53.050 -0.162 0.000 0.954 76 N CB 0.736 39.150 38.487 -0.121 0.000 1.085 76 N HN 0.693 nan 8.380 nan 0.000 0.485 77 S N -0.245 115.374 115.700 -0.136 0.000 3.454 77 S HA -0.150 4.321 4.470 0.000 0.000 0.508 77 S C -0.012 174.509 174.600 -0.131 0.000 0.738 77 S CA -0.011 58.120 58.200 -0.114 0.000 1.383 77 S CB -2.407 60.740 63.200 -0.088 0.000 0.945 77 S HN 0.662 nan 8.310 nan 0.000 0.768 78 V N 0.310 120.147 119.914 -0.128 0.000 2.740 78 V HA 0.595 4.715 4.120 0.000 0.000 0.303 78 V C 0.710 176.761 176.094 -0.071 0.000 1.054 78 V CA -0.239 61.992 62.300 -0.114 0.000 1.106 78 V CB 0.593 32.367 31.823 -0.081 0.000 0.957 78 V HN 0.848 nan 8.190 nan 0.000 0.486 79 E N 2.458 122.629 120.200 -0.049 0.000 2.281 79 E HA 0.426 4.776 4.350 0.000 0.000 0.257 79 E C 0.826 177.426 176.600 0.000 0.000 0.971 79 E CA -0.499 55.886 56.400 -0.025 0.000 0.839 79 E CB 1.923 31.613 29.700 -0.015 0.000 1.238 79 E HN 0.712 nan 8.360 nan 0.000 0.412 80 S N 0.689 116.386 115.700 -0.006 0.000 2.402 80 S HA -0.177 4.293 4.470 0.000 0.000 0.229 80 S C 1.624 176.240 174.600 0.026 0.000 1.021 80 S CA 1.441 59.639 58.200 -0.003 0.000 0.974 80 S CB -0.259 62.924 63.200 -0.028 0.000 0.800 80 S HN 0.608 nan 8.310 nan 0.000 0.484 81 E N 1.512 121.735 120.200 0.038 0.000 2.267 81 E HA -0.203 4.147 4.350 0.000 0.000 0.197 81 E C 0.630 177.304 176.600 0.124 0.000 0.998 81 E CA 1.363 57.801 56.400 0.063 0.000 0.830 81 E CB -0.255 29.485 29.700 0.067 0.000 0.751 81 E HN 0.346 nan 8.360 nan 0.000 0.491 82 D N 0.823 121.320 120.400 0.161 0.000 2.347 82 D HA 0.049 4.689 4.640 0.000 0.000 0.215 82 D C 0.554 177.045 176.300 0.318 0.000 0.976 82 D CA 0.317 54.499 54.000 0.303 0.000 0.884 82 D CB 0.029 40.984 40.800 0.257 0.000 0.915 82 D HN 0.310 nan 8.370 nan 0.000 0.526 83 I N 1.454 122.132 120.570 0.180 0.000 2.664 83 I HA 0.130 4.300 4.170 0.000 0.000 0.284 83 I C 0.672 176.863 176.117 0.124 0.000 1.154 83 I CA 0.178 61.571 61.300 0.156 0.000 1.402 83 I CB 0.191 38.225 38.000 0.058 0.000 1.395 83 I HN -0.050 nan 8.210 nan 0.000 0.545 84 A N 5.926 128.844 122.820 0.163 0.000 2.526 84 A HA 0.496 4.816 4.320 0.000 0.000 0.306 84 A C -1.527 176.065 177.584 0.013 0.000 1.088 84 A CA -0.791 51.254 52.037 0.012 0.000 0.600 84 A CB 0.813 19.722 19.000 -0.152 0.000 1.423 84 A HN 0.521 nan 8.150 nan 0.000 0.582 85 N N -0.148 118.476 118.700 -0.128 0.000 2.362 85 N HA 0.678 5.418 4.740 0.000 0.000 0.298 85 N C -1.896 173.418 175.510 -0.327 0.000 1.048 85 N CA 0.114 53.102 53.050 -0.103 0.000 0.858 85 N CB 0.968 39.442 38.487 -0.022 0.000 1.218 85 N HN 0.473 nan 8.380 nan 0.000 0.488 86 Y N 1.385 121.534 120.300 -0.251 0.000 2.352 86 Y HA 0.420 4.970 4.550 0.000 0.000 0.339 86 Y C -0.543 175.236 175.900 -0.201 0.000 0.992 86 Y CA -0.568 57.422 58.100 -0.184 0.000 1.100 86 Y CB 0.958 39.116 38.460 -0.502 0.000 1.192 86 Y HN 0.409 nan 8.280 nan 0.000 0.458 87 Y N 1.472 121.920 120.300 0.247 0.000 2.509 87 Y HA 0.625 5.175 4.550 0.000 0.000 0.341 87 Y C 0.099 176.055 175.900 0.092 0.000 1.038 87 Y CA -1.366 56.847 58.100 0.188 0.000 1.089 87 Y CB 1.520 40.078 38.460 0.163 0.000 1.241 87 Y HN 0.720 nan 8.280 nan 0.000 0.468 88 c N 1.205 119.779 118.600 -0.043 0.000 2.562 88 c HA 0.851 5.421 4.570 0.000 0.000 0.332 88 c C -0.843 173.108 174.090 -0.232 0.000 1.201 88 c CA -0.707 55.289 56.329 -0.554 0.000 1.803 88 c CB 1.530 43.360 42.510 -1.133 0.000 2.328 88 c HN 0.857 nan 8.230 nan 0.000 0.500 89 Q N 1.276 120.843 119.800 -0.389 0.000 2.340 89 Q HA 0.349 4.689 4.340 0.000 0.000 0.276 89 Q C -0.454 175.204 176.000 -0.570 0.000 1.048 89 Q CA -0.208 55.305 55.803 -0.483 0.000 0.832 89 Q CB 2.489 30.927 28.738 -0.499 0.000 1.373 89 Q HN 0.997 nan 8.270 nan 0.000 0.409 90 Q N 1.065 120.533 119.800 -0.553 0.000 2.388 90 Q HA 0.143 4.483 4.340 0.000 0.000 0.204 90 Q C 0.740 176.375 176.000 -0.608 0.000 0.946 90 Q CA 1.554 57.016 55.803 -0.569 0.000 0.880 90 Q CB -0.098 28.407 28.738 -0.389 0.000 0.997 90 Q HN 1.021 nan 8.270 nan 0.000 0.552 91 S N -0.886 114.433 115.700 -0.636 0.000 3.127 91 S HA -0.366 4.104 4.470 0.000 0.000 0.281 91 S C 0.963 175.478 174.600 -0.142 0.000 1.293 91 S CA 1.401 59.166 58.200 -0.725 0.000 1.156 91 S CB -2.641 60.008 63.200 -0.918 0.000 1.389 91 S HN 0.678 nan 8.310 nan 0.000 0.672 92 N N 1.043 119.684 118.700 -0.098 0.000 2.251 92 N HA 0.154 4.894 4.740 0.000 0.000 0.181 92 N C 0.582 176.153 175.510 0.101 0.000 1.019 92 N CA 0.995 54.047 53.050 0.004 0.000 0.862 92 N CB 0.183 38.657 38.487 -0.021 0.000 0.992 92 N HN 0.741 nan 8.380 nan 0.000 0.429 93 R N -1.538 119.037 120.500 0.125 0.000 2.771 93 R HA 0.211 4.551 4.340 0.000 0.000 0.274 93 R C -1.693 174.749 176.300 0.238 0.000 0.987 93 R CA -0.868 55.338 56.100 0.176 0.000 0.908 93 R CB 1.147 31.517 30.300 0.118 0.000 1.213 93 R HN 0.109 nan 8.270 nan 0.000 0.468 94 W N 5.123 126.462 121.300 0.066 0.000 2.218 94 W HA 0.289 4.949 4.660 0.000 0.000 0.326 94 W C -1.758 174.759 176.519 -0.003 0.000 1.276 94 W CA -0.864 56.481 57.345 -0.000 0.000 1.210 94 W CB 0.693 30.113 29.460 -0.067 0.000 1.143 94 W HN 0.373 nan 8.180 nan 0.000 0.563 95 P HA 0.260 nan 4.420 nan 0.000 0.281 95 P C -0.764 176.262 177.300 -0.455 0.000 1.264 95 P CA -0.360 61.935 63.100 -1.342 0.000 0.824 95 P CB 0.907 31.665 31.700 -1.569 0.000 1.092 96 F N 0.461 120.091 119.950 -0.534 0.000 2.545 96 F HA 0.146 4.673 4.527 0.000 0.000 0.348 96 F C 1.443 177.005 175.800 -0.397 0.000 1.163 96 F CA 0.234 58.005 58.000 -0.382 0.000 1.331 96 F CB 0.686 39.478 39.000 -0.347 0.000 1.138 96 F HN 0.352 nan 8.300 nan 0.000 0.602 97 T N -0.723 113.691 114.554 -0.232 0.000 2.864 97 T HA 0.640 4.990 4.350 0.000 0.000 0.299 97 T C -1.141 173.332 174.700 -0.378 0.000 1.166 97 T CA -0.907 61.062 62.100 -0.220 0.000 1.007 97 T CB 2.037 70.833 68.868 -0.120 0.000 1.219 97 T HN 0.268 nan 8.240 nan 0.000 0.506 98 F N -0.157 119.747 119.950 -0.075 0.000 2.561 98 F HA 0.709 5.236 4.527 0.000 0.000 0.321 98 F C 1.091 176.884 175.800 -0.011 0.000 1.065 98 F CA -0.587 57.381 58.000 -0.054 0.000 0.934 98 F CB 2.036 41.004 39.000 -0.054 0.000 1.215 98 F HN 1.037 nan 8.300 nan 0.000 0.471 99 G N -0.120 108.813 108.800 0.222 0.000 2.616 99 G HA2 0.314 4.274 3.960 0.000 0.000 0.268 99 G HA3 0.314 4.274 3.960 0.000 0.000 0.268 99 G C 0.739 175.755 174.900 0.193 0.000 1.213 99 G CA 0.002 45.178 45.100 0.126 0.000 0.926 99 G HN 0.760 nan 8.290 nan 0.000 0.523 100 S N -0.959 114.804 115.700 0.106 0.000 2.515 100 S HA 0.330 4.800 4.470 0.000 0.000 0.231 100 S C 1.317 175.914 174.600 -0.005 0.000 0.987 100 S CA 0.731 58.987 58.200 0.093 0.000 0.936 100 S CB -0.723 62.513 63.200 0.059 0.000 0.766 100 S HN 2.434 nan 8.310 nan 0.000 0.528 101 G N -0.345 108.366 108.800 -0.148 0.000 2.722 101 G HA2 -0.016 3.944 3.960 0.000 0.000 0.686 101 G HA3 -0.016 3.944 3.960 0.000 0.000 0.686 101 G C -0.575 174.183 174.900 -0.237 0.000 1.282 101 G CA -0.435 44.317 45.100 -0.580 0.000 0.817 101 G HN 0.556 nan 8.290 nan 0.000 0.605 102 T N 2.301 116.775 114.554 -0.133 0.000 2.861 102 T HA 0.585 4.935 4.350 0.000 0.000 0.287 102 T C 0.113 174.907 174.700 0.157 0.000 1.003 102 T CA -0.665 61.496 62.100 0.102 0.000 0.977 102 T CB 1.888 70.967 68.868 0.350 0.000 0.996 102 T HN 0.697 nan 8.240 nan 0.000 0.448 103 K N 2.938 123.451 120.400 0.189 0.000 2.211 103 K HA 0.506 4.826 4.320 0.000 0.000 0.275 103 K C -0.929 175.859 176.600 0.313 0.000 1.024 103 K CA -0.757 55.658 56.287 0.215 0.000 0.887 103 K CB 0.843 33.423 32.500 0.133 0.000 1.084 103 K HN 0.365 nan 8.250 nan 0.000 0.463 104 L N 3.474 124.931 121.223 0.391 0.000 2.334 104 L HA 0.358 4.699 4.340 0.000 0.000 0.277 104 L C -0.992 176.006 176.870 0.213 0.000 1.075 104 L CA 0.358 55.409 54.840 0.351 0.000 0.804 104 L CB 1.235 43.582 42.059 0.480 0.000 1.174 104 L HN 0.686 nan 8.230 nan 0.000 0.438 105 E N 5.191 125.482 120.200 0.151 0.000 2.275 105 E HA 0.445 4.795 4.350 0.000 0.000 0.270 105 E C -1.295 175.361 176.600 0.094 0.000 0.882 105 E CA -0.498 55.982 56.400 0.133 0.000 0.758 105 E CB 2.124 31.922 29.700 0.164 0.000 1.195 105 E HN 0.522 nan 8.360 nan 0.000 0.419 106 I N 2.137 122.747 120.570 0.068 0.000 2.437 106 I HA 0.300 4.470 4.170 0.000 0.000 0.298 106 I C 0.029 176.144 176.117 -0.003 0.000 0.984 106 I CA -0.732 60.576 61.300 0.013 0.000 1.214 106 I CB 1.130 39.112 38.000 -0.030 0.000 1.365 106 I HN 0.202 nan 8.210 nan 0.000 0.469 107 K N 6.749 127.140 120.400 -0.014 0.000 2.299 107 K HA 0.363 4.683 4.320 0.000 0.000 0.268 107 K C -0.441 176.059 176.600 -0.168 0.000 1.075 107 K CA -0.589 55.692 56.287 -0.010 0.000 0.936 107 K CB 1.045 33.608 32.500 0.106 0.000 1.228 107 K HN 0.595 nan 8.250 nan 0.000 0.454 108 R N 0.840 121.028 120.500 -0.520 0.000 2.705 108 R HA 0.658 4.998 4.340 0.000 0.000 0.246 108 R C -0.304 175.854 176.300 -0.237 0.000 1.142 108 R CA -0.930 54.941 56.100 -0.383 0.000 1.114 108 R CB 0.519 30.574 30.300 -0.409 0.000 1.256 108 R HN 0.332 nan 8.270 nan 0.000 0.536 109 A N 0.950 123.727 122.820 -0.071 0.000 2.483 109 A HA 0.088 4.408 4.320 0.000 0.000 0.238 109 A C -0.470 177.231 177.584 0.194 0.000 1.070 109 A CA -0.251 51.826 52.037 0.067 0.000 0.770 109 A CB -0.121 18.906 19.000 0.046 0.000 1.008 109 A HN 0.739 nan 8.150 nan 0.000 0.497 110 D N 0.642 121.208 120.400 0.277 0.000 2.424 110 D HA 0.419 5.059 4.640 0.000 0.000 0.244 110 D C 0.090 176.550 176.300 0.267 0.000 1.134 110 D CA 1.207 55.427 54.000 0.365 0.000 0.881 110 D CB 1.091 42.051 40.800 0.268 0.000 1.191 110 D HN 0.696 nan 8.370 nan 0.000 0.445 111 A N 1.241 124.242 122.820 0.302 0.000 2.374 111 A HA 0.649 4.969 4.320 0.000 0.000 0.305 111 A C -0.341 177.314 177.584 0.118 0.000 1.053 111 A CA -0.742 51.407 52.037 0.186 0.000 0.726 111 A CB 1.564 20.663 19.000 0.165 0.000 1.229 111 A HN 0.554 nan 8.150 nan 0.000 0.431 112 A N 3.729 126.581 122.820 0.054 0.000 2.371 112 A HA 0.715 5.035 4.320 0.000 0.000 0.257 112 A C -2.068 175.502 177.584 -0.024 0.000 1.089 112 A CA -1.266 50.740 52.037 -0.053 0.000 0.794 112 A CB -0.334 18.671 19.000 0.009 0.000 1.029 112 A HN 0.644 nan 8.150 nan 0.000 0.488 113 P HA 0.196 nan 4.420 nan 0.000 0.272 113 P C -0.489 176.852 177.300 0.068 0.000 1.240 113 P CA 0.043 63.184 63.100 0.068 0.000 0.791 113 P CB 0.583 32.266 31.700 -0.029 0.000 0.978 114 T N 1.069 115.693 114.554 0.117 0.000 2.963 114 T HA 0.295 4.645 4.350 0.000 0.000 0.343 114 T C 0.039 174.810 174.700 0.119 0.000 1.146 114 T CA -0.368 61.790 62.100 0.096 0.000 1.016 114 T CB 0.058 68.986 68.868 0.100 0.000 1.046 114 T HN 0.065 nan 8.240 nan 0.000 0.496 115 V N 3.127 123.085 119.914 0.073 0.000 2.649 115 V HA 0.551 4.671 4.120 0.000 0.000 0.292 115 V C 0.393 176.516 176.094 0.049 0.000 1.055 115 V CA -0.388 61.953 62.300 0.068 0.000 1.023 115 V CB 1.514 33.337 31.823 0.000 0.000 0.992 115 V HN 0.845 nan 8.190 nan 0.000 0.480 116 S N 3.902 119.641 115.700 0.066 0.000 2.668 116 S HA 0.550 5.020 4.470 0.000 0.000 0.277 116 S C -0.782 173.697 174.600 -0.201 0.000 1.170 116 S CA -0.347 57.809 58.200 -0.074 0.000 0.994 116 S CB 1.559 64.813 63.200 0.089 0.000 1.051 116 S HN 0.610 nan 8.310 nan 0.000 0.484 117 I N 3.042 123.395 120.570 -0.361 0.000 2.385 117 I HA 0.649 4.819 4.170 0.000 0.000 0.294 117 I C -1.671 174.074 176.117 -0.620 0.000 0.988 117 I CA -0.622 60.517 61.300 -0.270 0.000 1.265 117 I CB 0.375 38.333 38.000 -0.070 0.000 1.388 117 I HN 0.506 nan 8.210 nan 0.000 0.480 118 F N 7.788 127.617 119.950 -0.202 0.000 2.499 118 F HA 0.548 5.075 4.527 0.000 0.000 0.333 118 F C -2.225 173.329 175.800 -0.409 0.000 1.138 118 F CA -2.045 55.769 58.000 -0.311 0.000 0.945 118 F CB 1.292 40.109 39.000 -0.306 0.000 1.181 118 F HN 0.333 nan 8.300 nan 0.000 0.435 119 P HA 0.134 nan 4.420 nan 0.000 0.272 119 P C -2.341 174.784 177.300 -0.291 0.000 1.223 119 P CA -0.896 61.751 63.100 -0.755 0.000 0.784 119 P CB 0.053 31.189 31.700 -0.941 0.000 0.923 120 P HA 0.007 nan 4.420 nan 0.000 0.271 120 P C -0.465 176.740 177.300 -0.158 0.000 1.233 120 P CA 0.068 63.014 63.100 -0.257 0.000 0.789 120 P CB 0.342 31.761 31.700 -0.467 0.000 0.951 121 S N -0.707 114.919 115.700 -0.124 0.000 2.617 121 S HA 0.249 4.719 4.470 0.000 0.000 0.283 121 S C 1.364 175.936 174.600 -0.047 0.000 1.189 121 S CA -0.534 57.623 58.200 -0.072 0.000 1.036 121 S CB 0.884 64.045 63.200 -0.064 0.000 1.014 121 S HN 0.367 nan 8.310 nan 0.000 0.522 122 S N 1.623 117.311 115.700 -0.021 0.000 2.365 122 S HA -0.174 4.296 4.470 0.000 0.000 0.225 122 S C 1.667 176.261 174.600 -0.010 0.000 1.039 122 S CA 2.002 60.200 58.200 -0.003 0.000 1.033 122 S CB -0.629 62.573 63.200 0.004 0.000 0.887 122 S HN 0.870 nan 8.310 nan 0.000 0.447 123 E N 1.229 121.418 120.200 -0.018 0.000 2.077 123 E HA -0.147 4.203 4.350 0.000 0.000 0.193 123 E C 2.192 178.775 176.600 -0.028 0.000 0.989 123 E CA 0.929 57.317 56.400 -0.020 0.000 0.800 123 E CB -0.221 29.465 29.700 -0.022 0.000 0.746 123 E HN 0.513 nan 8.360 nan 0.000 0.452 124 Q N 0.359 120.133 119.800 -0.044 0.000 1.993 124 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 124 Q C 2.610 178.581 176.000 -0.049 0.000 0.984 124 Q CA 2.076 57.844 55.803 -0.058 0.000 0.837 124 Q CB -0.461 28.222 28.738 -0.092 0.000 0.902 124 Q HN 0.394 nan 8.270 nan 0.000 0.423 125 L N 0.042 121.237 121.223 -0.047 0.000 2.011 125 L HA -0.297 4.043 4.340 0.000 0.000 0.225 125 L C 2.503 179.375 176.870 0.002 0.000 1.084 125 L CA 3.073 57.903 54.840 -0.015 0.000 0.791 125 L CB -2.408 39.663 42.059 0.020 0.000 0.898 125 L HN 0.457 nan 8.230 nan 0.000 0.440 126 T N -0.642 113.914 114.554 0.003 0.000 2.882 126 T HA -0.189 4.161 4.350 0.000 0.000 0.268 126 T C 1.821 176.521 174.700 0.001 0.000 1.104 126 T CA 1.637 63.740 62.100 0.006 0.000 1.118 126 T CB -0.523 68.346 68.868 0.002 0.000 0.831 126 T HN 0.783 nan 8.240 nan 0.000 0.529 127 S N -0.248 115.448 115.700 -0.007 0.000 2.575 127 S HA 0.411 4.881 4.470 0.000 0.000 0.215 127 S C 1.508 176.105 174.600 -0.006 0.000 0.966 127 S CA 0.225 58.419 58.200 -0.010 0.000 0.911 127 S CB 0.441 63.630 63.200 -0.019 0.000 0.780 127 S HN 0.745 nan 8.310 nan 0.000 0.514 128 G N 0.918 109.719 108.800 0.001 0.000 2.248 128 G HA2 0.082 4.042 3.960 0.000 0.000 0.252 128 G HA3 0.082 4.042 3.960 0.000 0.000 0.252 128 G C 0.054 174.956 174.900 0.002 0.000 1.085 128 G CA -0.261 44.845 45.100 0.010 0.000 0.845 128 G HN 0.928 nan 8.290 nan 0.000 0.494 129 G N -1.609 107.181 108.800 -0.016 0.000 2.703 129 G HA2 0.977 4.937 3.960 0.000 0.000 0.294 129 G HA3 0.977 4.937 3.960 0.000 0.000 0.294 129 G C -0.760 174.079 174.900 -0.102 0.000 1.451 129 G CA 0.384 45.458 45.100 -0.042 0.000 0.869 129 G HN 1.862 nan 8.290 nan 0.000 0.516 130 A N 0.311 123.037 122.820 -0.158 0.000 2.408 130 A HA 0.832 5.152 4.320 0.000 0.000 0.295 130 A C -0.461 176.939 177.584 -0.308 0.000 1.040 130 A CA -0.544 51.285 52.037 -0.346 0.000 0.707 130 A CB 1.743 20.344 19.000 -0.664 0.000 1.235 130 A HN 1.092 nan 8.150 nan 0.000 0.418 131 S N 1.198 116.718 115.700 -0.301 0.000 2.596 131 S HA 0.498 4.968 4.470 0.000 0.000 0.318 131 S C -0.455 174.006 174.600 -0.232 0.000 1.097 131 S CA -0.457 57.599 58.200 -0.240 0.000 1.080 131 S CB 1.326 64.421 63.200 -0.175 0.000 0.991 131 S HN 0.653 nan 8.310 nan 0.000 0.471 132 V N 4.237 124.021 119.914 -0.217 0.000 2.383 132 V HA 0.427 4.547 4.120 0.000 0.000 0.275 132 V C 0.028 176.140 176.094 0.030 0.000 1.036 132 V CA -0.536 61.737 62.300 -0.046 0.000 0.889 132 V CB 1.141 33.035 31.823 0.117 0.000 0.985 132 V HN 0.634 nan 8.190 nan 0.000 0.459 133 V N 4.095 124.057 119.914 0.080 0.000 2.581 133 V HA 0.529 4.649 4.120 0.000 0.000 0.303 133 V C -0.195 175.991 176.094 0.154 0.000 1.041 133 V CA -0.481 61.840 62.300 0.035 0.000 0.907 133 V CB 1.913 33.594 31.823 -0.236 0.000 0.994 133 V HN 1.005 nan 8.190 nan 0.000 0.442 134 c N 5.627 124.323 118.600 0.160 0.000 2.481 134 c HA 0.753 5.323 4.570 0.000 0.000 0.324 134 c C -1.188 172.991 174.090 0.148 0.000 1.170 134 c CA -0.603 55.805 56.329 0.132 0.000 1.361 134 c CB 0.237 42.831 42.510 0.140 0.000 1.977 134 c HN 0.651 nan 8.230 nan 0.000 0.459 135 F N 5.546 125.640 119.950 0.240 0.000 2.450 135 F HA 0.757 5.284 4.527 0.000 0.000 0.332 135 F C -0.164 175.725 175.800 0.148 0.000 1.093 135 F CA -1.295 56.812 58.000 0.179 0.000 1.003 135 F CB 1.617 40.734 39.000 0.195 0.000 1.151 135 F HN 0.259 nan 8.300 nan 0.000 0.474 136 L N 3.539 124.987 121.223 0.374 0.000 2.417 136 L HA 0.361 4.701 4.340 0.000 0.000 0.259 136 L C -0.620 176.497 176.870 0.411 0.000 1.023 136 L CA -0.552 54.467 54.840 0.298 0.000 0.901 136 L CB 0.808 42.981 42.059 0.190 0.000 1.227 136 L HN 0.498 nan 8.230 nan 0.000 0.454 137 N N 2.619 121.498 118.700 0.300 0.000 2.443 137 N HA 0.407 5.148 4.740 0.000 0.000 0.295 137 N C -0.351 175.260 175.510 0.167 0.000 1.076 137 N CA -0.777 52.386 53.050 0.189 0.000 0.919 137 N CB 0.885 39.425 38.487 0.090 0.000 1.176 137 N HN 0.458 nan 8.380 nan 0.000 0.487 138 N N 0.938 119.655 118.700 0.030 0.000 2.738 138 N HA -0.179 4.561 4.740 0.000 0.000 0.249 138 N C -1.198 174.364 175.510 0.087 0.000 1.047 138 N CA 0.630 53.680 53.050 -0.000 0.000 0.707 138 N CB -1.202 37.301 38.487 0.026 0.000 0.937 138 N HN 0.392 nan 8.380 nan 0.000 0.545 139 F N -0.740 119.280 119.950 0.117 0.000 2.509 139 F HA 0.826 5.353 4.527 0.000 0.000 0.334 139 F C -0.232 175.740 175.800 0.286 0.000 1.060 139 F CA -1.246 56.792 58.000 0.063 0.000 0.997 139 F CB 0.954 39.870 39.000 -0.141 0.000 1.271 139 F HN 0.047 nan 8.300 nan 0.000 0.488 140 Y N 1.286 121.842 120.300 0.427 0.000 2.465 140 Y HA 0.377 4.927 4.550 0.000 0.000 0.323 140 Y C -2.960 173.202 175.900 0.437 0.000 1.191 140 Y CA -2.101 56.239 58.100 0.400 0.000 1.082 140 Y CB 1.862 40.472 38.460 0.249 0.000 1.334 140 Y HN 0.559 nan 8.280 nan 0.000 0.449 141 P HA 0.026 nan 4.420 nan 0.000 0.274 141 P C -0.349 176.860 177.300 -0.151 0.000 1.264 141 P CA 0.127 62.705 63.100 -0.871 0.000 0.795 141 P CB 0.816 32.124 31.700 -0.653 0.000 1.064 142 K N -0.896 119.230 120.400 -0.457 0.000 2.432 142 K HA 0.029 4.349 4.320 0.000 0.000 0.196 142 K C -0.070 176.580 176.600 0.083 0.000 1.038 142 K CA 0.535 56.640 56.287 -0.304 0.000 0.986 142 K CB -0.315 31.419 32.500 -1.277 0.000 0.782 142 K HN 0.240 nan 8.250 nan 0.000 0.485 143 D N 1.938 122.296 120.400 -0.069 0.000 2.343 143 D HA 0.212 4.852 4.640 0.000 0.000 0.255 143 D C -0.388 175.874 176.300 -0.063 0.000 1.187 143 D CA 0.308 54.261 54.000 -0.080 0.000 0.875 143 D CB 1.157 41.864 40.800 -0.155 0.000 1.136 143 D HN 0.256 nan 8.370 nan 0.000 0.469 144 I N 1.769 122.331 120.570 -0.014 0.000 3.093 144 I HA 0.289 4.459 4.170 0.000 0.000 0.308 144 I C -1.618 174.517 176.117 0.031 0.000 1.303 144 I CA -0.764 60.502 61.300 -0.057 0.000 0.975 144 I CB 2.493 40.307 38.000 -0.309 0.000 1.286 144 I HN 0.065 nan 8.210 nan 0.000 0.459 145 N N 2.745 121.450 118.700 0.008 0.000 2.225 145 N HA 0.672 5.412 4.740 0.000 0.000 0.298 145 N C -1.844 173.688 175.510 0.037 0.000 1.076 145 N CA -0.332 52.749 53.050 0.052 0.000 0.792 145 N CB 2.823 41.327 38.487 0.028 0.000 1.498 145 N HN 0.310 nan 8.380 nan 0.000 0.474 146 V N 0.679 120.642 119.914 0.082 0.000 2.531 146 V HA 0.876 4.996 4.120 0.000 0.000 0.301 146 V C -1.019 175.122 176.094 0.078 0.000 1.034 146 V CA -0.373 61.956 62.300 0.048 0.000 0.865 146 V CB 0.959 32.842 31.823 0.100 0.000 0.995 146 V HN 0.688 nan 8.190 nan 0.000 0.424 147 K N 5.011 125.397 120.400 -0.024 0.000 2.324 147 K HA 0.718 5.038 4.320 0.000 0.000 0.253 147 K C -1.465 175.076 176.600 -0.098 0.000 0.932 147 K CA -0.497 55.806 56.287 0.026 0.000 0.799 147 K CB 1.615 34.118 32.500 0.006 0.000 1.154 147 K HN 0.780 nan 8.250 nan 0.000 0.425 148 W N 1.817 123.133 121.300 0.027 0.000 2.475 148 W HA 0.489 5.149 4.660 0.000 0.000 0.317 148 W C 0.142 176.665 176.519 0.007 0.000 1.046 148 W CA -0.418 56.947 57.345 0.033 0.000 1.215 148 W CB 1.893 31.382 29.460 0.049 0.000 1.335 148 W HN 0.531 nan 8.180 nan 0.000 0.471 149 K N 4.656 125.137 120.400 0.134 0.000 2.425 149 K HA 0.469 4.789 4.320 0.000 0.000 0.259 149 K C -0.680 175.917 176.600 -0.005 0.000 0.978 149 K CA -0.648 55.665 56.287 0.044 0.000 0.883 149 K CB 1.474 33.961 32.500 -0.022 0.000 1.110 149 K HN 0.368 nan 8.250 nan 0.000 0.436 150 I N 3.669 124.188 120.570 -0.085 0.000 2.291 150 I HA 0.055 4.225 4.170 0.000 0.000 0.290 150 I C -0.363 175.575 176.117 -0.298 0.000 1.050 150 I CA -0.160 60.947 61.300 -0.322 0.000 1.245 150 I CB 0.691 38.403 38.000 -0.479 0.000 1.405 150 I HN 0.682 nan 8.210 nan 0.000 0.478 151 D N 5.791 126.015 120.400 -0.293 0.000 2.718 151 D HA -0.163 4.477 4.640 0.000 0.000 0.242 151 D C 1.154 177.387 176.300 -0.111 0.000 1.123 151 D CA 1.283 55.175 54.000 -0.181 0.000 0.690 151 D CB -0.785 39.941 40.800 -0.123 0.000 1.059 151 D HN 1.106 nan 8.370 nan 0.000 0.429 152 G N -0.434 108.306 108.800 -0.099 0.000 2.302 152 G HA2 -0.364 3.596 3.960 0.000 0.000 0.263 152 G HA3 -0.364 3.596 3.960 0.000 0.000 0.263 152 G C 0.423 175.294 174.900 -0.050 0.000 0.995 152 G CA 0.937 45.998 45.100 -0.064 0.000 0.622 152 G HN 0.939 nan 8.290 nan 0.000 0.538 153 S N 0.466 116.131 115.700 -0.058 0.000 2.457 153 S HA 0.498 4.968 4.470 0.000 0.000 0.289 153 S C 0.307 174.894 174.600 -0.022 0.000 1.163 153 S CA 0.064 58.242 58.200 -0.037 0.000 1.078 153 S CB 1.122 64.301 63.200 -0.036 0.000 0.987 153 S HN 0.495 nan 8.310 nan 0.000 0.482 154 E N 3.075 123.277 120.200 0.003 0.000 2.437 154 E HA 0.041 4.391 4.350 0.000 0.000 0.263 154 E C -0.170 176.457 176.600 0.045 0.000 1.030 154 E CA 0.113 56.534 56.400 0.035 0.000 0.934 154 E CB 0.500 30.221 29.700 0.037 0.000 0.943 154 E HN 0.432 nan 8.360 nan 0.000 0.444 155 R N 1.727 122.284 120.500 0.094 0.000 2.673 155 R HA 0.276 4.616 4.340 0.000 0.000 0.281 155 R C -0.263 176.100 176.300 0.104 0.000 0.991 155 R CA 0.430 56.579 56.100 0.082 0.000 0.896 155 R CB 1.551 31.898 30.300 0.078 0.000 1.201 155 R HN 0.709 nan 8.270 nan 0.000 0.457 156 Q N 1.931 121.765 119.800 0.057 0.000 2.254 156 Q HA 0.207 4.547 4.340 0.000 0.000 0.259 156 Q C 0.207 176.213 176.000 0.011 0.000 0.815 156 Q CA 0.256 56.089 55.803 0.050 0.000 0.961 156 Q CB 0.018 28.789 28.738 0.055 0.000 1.140 156 Q HN 0.749 nan 8.270 nan 0.000 0.502 157 N N 0.413 119.114 118.700 0.002 0.000 2.513 157 N HA 0.409 5.149 4.740 0.000 0.000 0.268 157 N C 0.522 176.003 175.510 -0.048 0.000 1.180 157 N CA 0.575 53.618 53.050 -0.012 0.000 0.948 157 N CB 0.782 39.270 38.487 0.002 0.000 1.083 157 N HN 0.671 nan 8.380 nan 0.000 0.455 158 G N 1.045 109.812 108.800 -0.055 0.000 2.256 158 G HA2 -0.219 3.741 3.960 0.000 0.000 0.272 158 G HA3 -0.219 3.741 3.960 0.000 0.000 0.272 158 G C -0.489 174.310 174.900 -0.168 0.000 1.076 158 G CA -0.336 44.709 45.100 -0.091 0.000 0.882 158 G HN 0.429 nan 8.290 nan 0.000 0.497 159 V N 1.031 120.855 119.914 -0.150 0.000 2.349 159 V HA 0.550 4.670 4.120 0.000 0.000 0.284 159 V C 0.386 176.414 176.094 -0.109 0.000 1.014 159 V CA -0.695 61.474 62.300 -0.218 0.000 0.826 159 V CB 1.626 33.314 31.823 -0.225 0.000 1.009 159 V HN 0.343 nan 8.190 nan 0.000 0.431 160 L N 5.531 126.682 121.223 -0.120 0.000 2.280 160 L HA 0.568 4.908 4.340 0.000 0.000 0.287 160 L C 0.055 176.865 176.870 -0.100 0.000 1.023 160 L CA -0.322 54.476 54.840 -0.069 0.000 0.819 160 L CB 1.168 43.191 42.059 -0.061 0.000 1.212 160 L HN 0.562 nan 8.230 nan 0.000 0.420 161 N N 1.555 120.173 118.700 -0.136 0.000 2.482 161 N HA 0.452 5.192 4.740 0.000 0.000 0.279 161 N C -0.732 174.423 175.510 -0.591 0.000 1.182 161 N CA -0.334 52.478 53.050 -0.396 0.000 0.969 161 N CB 2.125 40.271 38.487 -0.568 0.000 1.201 161 N HN 0.404 nan 8.380 nan 0.000 0.523 162 S N 0.284 115.512 115.700 -0.788 0.000 2.603 162 S HA 0.469 4.939 4.470 0.000 0.000 0.274 162 S C -1.756 172.556 174.600 -0.480 0.000 1.168 162 S CA -0.768 57.150 58.200 -0.470 0.000 0.963 162 S CB 0.514 63.632 63.200 -0.136 0.000 1.078 162 S HN 0.408 nan 8.310 nan 0.000 0.477 163 W N 2.860 124.243 121.300 0.138 0.000 2.627 163 W HA 0.474 5.134 4.660 0.000 0.000 0.339 163 W C 0.335 176.926 176.519 0.120 0.000 1.058 163 W CA -0.808 56.638 57.345 0.168 0.000 1.223 163 W CB 1.663 31.239 29.460 0.194 0.000 1.389 163 W HN 0.707 nan 8.180 nan 0.000 0.541 164 T N -1.386 113.345 114.554 0.295 0.000 2.925 164 T HA 0.318 4.668 4.350 0.000 0.000 0.285 164 T C -0.409 174.380 174.700 0.149 0.000 1.021 164 T CA -0.589 61.601 62.100 0.149 0.000 1.042 164 T CB 2.145 71.028 68.868 0.027 0.000 1.037 164 T HN 0.162 nan 8.240 nan 0.000 0.481 165 D N 0.718 121.158 120.400 0.066 0.000 2.363 165 D HA 0.157 4.797 4.640 0.000 0.000 0.240 165 D C 0.402 176.551 176.300 -0.252 0.000 1.236 165 D CA 0.001 54.006 54.000 0.009 0.000 0.927 165 D CB 0.433 41.243 40.800 0.016 0.000 1.150 165 D HN 0.679 nan 8.370 nan 0.000 0.458 166 Q N 0.819 120.321 119.800 -0.496 0.000 2.304 166 Q HA -0.055 4.285 4.340 0.000 0.000 0.301 166 Q C -0.779 175.005 176.000 -0.360 0.000 1.063 166 Q CA 0.141 55.471 55.803 -0.788 0.000 0.947 166 Q CB 0.523 28.918 28.738 -0.571 0.000 1.201 166 Q HN 0.377 nan 8.270 nan 0.000 0.389 167 D N 0.663 120.865 120.400 -0.329 0.000 2.372 167 D HA 0.024 4.664 4.640 0.000 0.000 0.243 167 D C 0.312 176.541 176.300 -0.119 0.000 1.121 167 D CA 0.166 54.058 54.000 -0.180 0.000 0.898 167 D CB 0.878 41.583 40.800 -0.158 0.000 1.202 167 D HN 0.535 nan 8.370 nan 0.000 0.428 168 S N 1.464 117.119 115.700 -0.075 0.000 2.634 168 S HA 0.116 4.586 4.470 0.000 0.000 0.221 168 S C 0.953 175.534 174.600 -0.032 0.000 0.952 168 S CA -0.128 58.050 58.200 -0.038 0.000 0.930 168 S CB 0.190 63.380 63.200 -0.018 0.000 0.780 168 S HN 0.312 nan 8.310 nan 0.000 0.498 169 K N 1.845 122.216 120.400 -0.048 0.000 2.306 169 K HA 0.176 4.496 4.320 0.000 0.000 0.200 169 K C 0.547 177.122 176.600 -0.042 0.000 1.083 169 K CA 1.108 57.372 56.287 -0.038 0.000 0.959 169 K CB 0.110 32.587 32.500 -0.039 0.000 0.994 169 K HN 0.510 nan 8.250 nan 0.000 0.492 170 D N -1.792 118.574 120.400 -0.058 0.000 2.582 170 D HA 0.174 4.814 4.640 0.000 0.000 0.246 170 D C -0.588 175.660 176.300 -0.088 0.000 1.334 170 D CA -0.212 53.752 54.000 -0.060 0.000 0.805 170 D CB 0.333 41.106 40.800 -0.045 0.000 1.087 170 D HN -0.112 nan 8.370 nan 0.000 0.499 171 S N -0.725 114.913 115.700 -0.103 0.000 3.445 171 S HA -0.203 4.267 4.470 0.000 0.000 0.319 171 S C 0.715 175.239 174.600 -0.126 0.000 1.209 171 S CA 1.285 59.406 58.200 -0.132 0.000 0.934 171 S CB -2.455 60.654 63.200 -0.151 0.000 0.999 171 S HN 0.870 nan 8.310 nan 0.000 0.582 172 T N -1.842 112.650 114.554 -0.103 0.000 2.893 172 T HA 0.782 5.132 4.350 0.000 0.000 0.279 172 T C -0.278 174.331 174.700 -0.153 0.000 0.991 172 T CA -0.616 61.491 62.100 0.011 0.000 0.950 172 T CB 0.997 69.865 68.868 -0.001 0.000 1.223 172 T HN 0.133 nan 8.240 nan 0.000 0.585 173 Y N -1.063 119.043 120.300 -0.324 0.000 2.630 173 Y HA 0.723 5.273 4.550 0.000 0.000 0.337 173 Y C 0.233 175.606 175.900 -0.877 0.000 1.051 173 Y CA -0.885 56.901 58.100 -0.523 0.000 1.121 173 Y CB 2.619 40.764 38.460 -0.524 0.000 1.299 173 Y HN 0.858 nan 8.280 nan 0.000 0.498 174 S N 1.852 117.364 115.700 -0.313 0.000 2.537 174 S HA 0.663 5.133 4.470 0.000 0.000 0.271 174 S C -1.452 173.275 174.600 0.211 0.000 1.148 174 S CA -0.909 57.245 58.200 -0.076 0.000 0.868 174 S CB 1.863 65.023 63.200 -0.068 0.000 1.115 174 S HN 0.641 nan 8.310 nan 0.000 0.461 175 M N 1.972 121.780 119.600 0.347 0.000 2.593 175 M HA 0.767 5.247 4.480 0.000 0.000 0.290 175 M C -1.644 174.731 176.300 0.125 0.000 1.244 175 M CA -0.434 54.948 55.300 0.136 0.000 0.857 175 M CB 2.192 34.834 32.600 0.071 0.000 1.738 175 M HN 0.710 nan 8.290 nan 0.000 0.461 176 S N 1.581 117.289 115.700 0.014 0.000 2.538 176 S HA 0.678 5.148 4.470 0.000 0.000 0.288 176 S C -1.175 173.453 174.600 0.046 0.000 1.108 176 S CA -0.606 57.716 58.200 0.204 0.000 0.971 176 S CB 1.885 65.280 63.200 0.326 0.000 1.041 176 S HN 0.763 nan 8.310 nan 0.000 0.483 177 S N 1.724 117.526 115.700 0.169 0.000 2.502 177 S HA 0.728 5.198 4.470 0.000 0.000 0.304 177 S C -1.017 173.685 174.600 0.170 0.000 1.097 177 S CA -0.348 57.963 58.200 0.186 0.000 1.045 177 S CB 1.245 64.730 63.200 0.475 0.000 1.019 177 S HN 0.816 nan 8.310 nan 0.000 0.481 178 T N 5.056 119.570 114.554 -0.067 0.000 2.847 178 T HA 0.381 4.731 4.350 0.000 0.000 0.291 178 T C -1.034 173.414 174.700 -0.420 0.000 0.998 178 T CA -0.379 61.600 62.100 -0.201 0.000 0.967 178 T CB 0.903 69.698 68.868 -0.121 0.000 0.954 178 T HN 0.548 nan 8.240 nan 0.000 0.441 179 L N 4.574 125.370 121.223 -0.712 0.000 2.260 179 L HA 0.585 4.925 4.340 0.000 0.000 0.289 179 L C -0.251 176.401 176.870 -0.364 0.000 1.057 179 L CA 0.339 54.766 54.840 -0.689 0.000 0.811 179 L CB 0.730 42.158 42.059 -1.052 0.000 1.184 179 L HN 0.535 nan 8.230 nan 0.000 0.429 180 T N 6.784 121.195 114.554 -0.239 0.000 2.842 180 T HA 0.623 4.973 4.350 0.000 0.000 0.308 180 T C -0.477 174.169 174.700 -0.090 0.000 1.041 180 T CA -0.322 61.684 62.100 -0.158 0.000 0.964 180 T CB 0.412 69.204 68.868 -0.126 0.000 0.972 180 T HN 0.328 nan 8.240 nan 0.000 0.460 181 L N 2.264 123.453 121.223 -0.056 0.000 2.313 181 L HA 0.678 5.018 4.340 0.000 0.000 0.268 181 L C 1.172 178.065 176.870 0.039 0.000 1.010 181 L CA -1.031 53.828 54.840 0.033 0.000 0.814 181 L CB 0.539 42.684 42.059 0.144 0.000 1.304 181 L HN 0.602 nan 8.230 nan 0.000 0.441 182 T N -2.917 111.680 114.554 0.071 0.000 2.748 182 T HA 0.124 4.474 4.350 0.000 0.000 0.304 182 T C 1.034 175.804 174.700 0.116 0.000 1.041 182 T CA -0.257 61.882 62.100 0.065 0.000 1.033 182 T CB 0.637 69.542 68.868 0.062 0.000 0.995 182 T HN 0.706 nan 8.240 nan 0.000 0.536 183 K N 0.664 121.122 120.400 0.097 0.000 2.032 183 K HA -0.203 4.117 4.320 0.000 0.000 0.209 183 K C 1.505 178.217 176.600 0.188 0.000 1.048 183 K CA 2.229 58.606 56.287 0.149 0.000 0.927 183 K CB -0.528 32.031 32.500 0.098 0.000 0.712 183 K HN 0.722 nan 8.250 nan 0.000 0.441 184 D N 0.530 121.001 120.400 0.119 0.000 2.137 184 D HA -0.243 4.397 4.640 0.000 0.000 0.193 184 D C 1.763 178.134 176.300 0.118 0.000 0.993 184 D CA 1.820 55.874 54.000 0.090 0.000 0.846 184 D CB -0.482 40.353 40.800 0.058 0.000 0.990 184 D HN 0.326 nan 8.370 nan 0.000 0.448 185 E N -0.662 119.622 120.200 0.140 0.000 2.197 185 E HA -0.296 4.054 4.350 0.000 0.000 0.205 185 E C 1.945 178.749 176.600 0.340 0.000 1.029 185 E CA 1.206 57.728 56.400 0.204 0.000 0.828 185 E CB -0.454 29.363 29.700 0.195 0.000 0.737 185 E HN 0.513 nan 8.360 nan 0.000 0.464 186 Y N 0.943 121.361 120.300 0.197 0.000 2.220 186 Y HA -0.071 4.479 4.550 0.000 0.000 0.291 186 Y C 1.849 177.901 175.900 0.253 0.000 1.129 186 Y CA 1.810 60.066 58.100 0.261 0.000 1.161 186 Y CB -0.064 38.472 38.460 0.127 0.000 0.997 186 Y HN 0.038 nan 8.280 nan 0.000 0.522 187 E N 1.058 121.276 120.200 0.031 0.000 2.051 187 E HA -0.203 4.147 4.350 0.000 0.000 0.192 187 E C 1.543 178.078 176.600 -0.108 0.000 0.991 187 E CA 1.539 57.890 56.400 -0.082 0.000 0.799 187 E CB -0.635 29.069 29.700 0.006 0.000 0.748 187 E HN 0.648 nan 8.360 nan 0.000 0.449 188 R N 1.147 121.581 120.500 -0.110 0.000 3.385 188 R HA 0.097 4.437 4.340 0.000 0.000 0.236 188 R C 0.036 176.043 176.300 -0.489 0.000 1.663 188 R CA 0.300 56.254 56.100 -0.244 0.000 1.444 188 R CB -0.337 29.813 30.300 -0.250 0.000 1.218 188 R HN 0.087 nan 8.270 nan 0.000 0.575 189 H N -0.688 118.312 119.070 -0.116 0.000 3.017 189 H HA 0.194 4.750 4.556 0.000 0.000 0.346 189 H C -0.402 174.789 175.328 -0.228 0.000 1.286 189 H CA -0.928 55.008 56.048 -0.188 0.000 1.120 189 H CB 1.836 31.458 29.762 -0.234 0.000 1.860 189 H HN 0.058 nan 8.280 nan 0.000 0.542 190 N N -0.054 118.563 118.700 -0.139 0.000 2.677 190 N HA -0.035 4.705 4.740 0.000 0.000 0.242 190 N C -0.179 175.194 175.510 -0.229 0.000 1.044 190 N CA 0.346 53.304 53.050 -0.152 0.000 0.934 190 N CB 1.033 39.455 38.487 -0.109 0.000 1.595 190 N HN 0.324 nan 8.380 nan 0.000 0.459 191 S N -0.147 115.350 115.700 -0.338 0.000 2.472 191 S HA 0.576 5.046 4.470 0.000 0.000 0.303 191 S C -1.700 172.594 174.600 -0.510 0.000 1.099 191 S CA -0.488 57.504 58.200 -0.346 0.000 1.077 191 S CB 0.389 63.463 63.200 -0.210 0.000 1.031 191 S HN 0.200 nan 8.310 nan 0.000 0.487 192 Y N 1.671 121.755 120.300 -0.360 0.000 2.409 192 Y HA 0.573 5.123 4.550 0.000 0.000 0.343 192 Y C 0.679 176.517 175.900 -0.102 0.000 0.973 192 Y CA -0.641 57.373 58.100 -0.144 0.000 1.064 192 Y CB 2.184 40.633 38.460 -0.018 0.000 1.207 192 Y HN 0.621 nan 8.280 nan 0.000 0.452 193 T N 1.299 115.891 114.554 0.063 0.000 2.900 193 T HA 0.547 4.897 4.350 0.000 0.000 0.295 193 T C -1.536 172.967 174.700 -0.327 0.000 1.044 193 T CA -0.591 61.458 62.100 -0.085 0.000 0.995 193 T CB 1.225 70.039 68.868 -0.089 0.000 1.072 193 T HN 0.839 nan 8.240 nan 0.000 0.473 194 c N 4.280 122.619 118.600 -0.436 0.000 2.322 194 c HA 0.690 5.260 4.570 0.000 0.000 0.324 194 c C -0.459 173.404 174.090 -0.378 0.000 1.249 194 c CA -0.328 55.571 56.329 -0.717 0.000 1.453 194 c CB -0.330 41.705 42.510 -0.792 0.000 2.145 194 c HN 1.002 nan 8.230 nan 0.000 0.466 195 E N 3.526 123.531 120.200 -0.325 0.000 2.171 195 E HA 0.648 4.998 4.350 0.000 0.000 0.271 195 E C -0.696 175.824 176.600 -0.135 0.000 0.916 195 E CA -0.340 55.955 56.400 -0.175 0.000 0.774 195 E CB 1.980 31.608 29.700 -0.120 0.000 1.128 195 E HN 0.811 nan 8.360 nan 0.000 0.403 196 A N 2.447 125.211 122.820 -0.094 0.000 2.304 196 A HA 0.490 4.810 4.320 0.000 0.000 0.314 196 A C -0.466 177.095 177.584 -0.039 0.000 1.187 196 A CA -0.701 51.294 52.037 -0.070 0.000 0.810 196 A CB 1.045 19.996 19.000 -0.081 0.000 1.183 196 A HN 0.496 nan 8.150 nan 0.000 0.487 197 T N 3.352 117.891 114.554 -0.025 0.000 2.743 197 T HA 0.517 4.867 4.350 0.000 0.000 0.292 197 T C -0.497 174.213 174.700 0.017 0.000 0.972 197 T CA -0.015 62.080 62.100 -0.008 0.000 0.967 197 T CB 0.149 69.007 68.868 -0.017 0.000 0.926 197 T HN 0.693 nan 8.240 nan 0.000 0.459 198 H N 1.732 120.751 119.070 -0.085 0.000 2.930 198 H HA 0.396 4.952 4.556 0.000 0.000 0.371 198 H C 0.937 176.233 175.328 -0.054 0.000 1.169 198 H CA -0.291 55.699 56.048 -0.097 0.000 1.157 198 H CB 1.461 31.141 29.762 -0.136 0.000 1.789 198 H HN 0.553 nan 8.280 nan 0.000 0.547 199 K N 1.414 121.464 120.400 -0.584 0.000 2.242 199 K HA -0.192 4.128 4.320 0.000 0.000 0.206 199 K C 1.739 178.321 176.600 -0.029 0.000 1.045 199 K CA 2.565 58.667 56.287 -0.307 0.000 0.930 199 K CB -1.593 30.662 32.500 -0.409 0.000 0.726 199 K HN 0.788 nan 8.250 nan 0.000 0.462 200 T N -3.112 111.589 114.554 0.246 0.000 2.951 200 T HA 0.101 4.451 4.350 0.000 0.000 0.268 200 T C 1.143 175.916 174.700 0.122 0.000 1.073 200 T CA 0.983 63.219 62.100 0.228 0.000 1.134 200 T CB 0.011 69.052 68.868 0.287 0.000 0.884 200 T HN 0.381 nan 8.240 nan 0.000 0.479 201 S N 0.790 116.552 115.700 0.105 0.000 2.614 201 S HA 0.439 4.909 4.470 0.000 0.000 0.288 201 S C 1.112 175.730 174.600 0.029 0.000 1.137 201 S CA -0.193 58.040 58.200 0.054 0.000 0.992 201 S CB 1.634 64.863 63.200 0.047 0.000 1.026 201 S HN 0.442 nan 8.310 nan 0.000 0.486 202 T N 1.607 116.170 114.554 0.015 0.000 2.881 202 T HA 0.043 4.393 4.350 0.000 0.000 0.270 202 T C 0.780 175.481 174.700 0.000 0.000 1.068 202 T CA 0.752 62.853 62.100 0.003 0.000 1.131 202 T CB -0.213 68.655 68.868 0.001 0.000 0.871 202 T HN 0.404 nan 8.240 nan 0.000 0.479 203 S N 2.750 118.452 115.700 0.004 0.000 2.578 203 S HA 0.533 5.003 4.470 0.000 0.000 0.283 203 S C -2.598 172.001 174.600 -0.002 0.000 1.195 203 S CA -1.235 56.964 58.200 -0.002 0.000 1.050 203 S CB 1.365 64.564 63.200 -0.002 0.000 1.012 203 S HN 0.215 nan 8.310 nan 0.000 0.511 204 P HA 0.228 nan 4.420 nan 0.000 0.271 204 P C -0.577 176.710 177.300 -0.021 0.000 1.216 204 P CA -0.151 62.938 63.100 -0.018 0.000 0.776 204 P CB 0.184 31.867 31.700 -0.028 0.000 0.881 205 I N 2.259 122.815 120.570 -0.024 0.000 2.322 205 I HA 0.591 4.761 4.170 0.000 0.000 0.292 205 I C 0.346 176.433 176.117 -0.049 0.000 1.060 205 I CA -0.654 60.629 61.300 -0.028 0.000 1.309 205 I CB -0.216 37.769 38.000 -0.025 0.000 1.415 205 I HN 0.382 nan 8.210 nan 0.000 0.492 206 V N 4.607 124.491 119.914 -0.050 0.000 2.815 206 V HA 0.987 5.107 4.120 0.000 0.000 0.314 206 V C -0.050 176.004 176.094 -0.067 0.000 1.064 206 V CA -1.218 61.039 62.300 -0.072 0.000 0.952 206 V CB 1.875 33.658 31.823 -0.067 0.000 1.020 206 V HN 0.784 nan 8.190 nan 0.000 0.439 207 K N 2.878 123.224 120.400 -0.090 0.000 2.525 207 K HA 0.822 5.142 4.320 0.000 0.000 0.254 207 K C -1.065 175.496 176.600 -0.064 0.000 0.934 207 K CA -0.271 55.974 56.287 -0.071 0.000 0.802 207 K CB 2.029 34.479 32.500 -0.084 0.000 1.295 207 K HN 1.166 nan 8.250 nan 0.000 0.433 208 S N 0.607 116.307 115.700 0.001 0.000 2.615 208 S HA 0.815 5.285 4.470 0.000 0.000 0.269 208 S C -1.198 173.508 174.600 0.177 0.000 1.161 208 S CA -1.096 57.141 58.200 0.061 0.000 0.817 208 S CB 1.435 64.625 63.200 -0.015 0.000 1.131 208 S HN 0.563 nan 8.310 nan 0.000 0.467 209 F N -0.523 119.457 119.950 0.049 0.000 2.604 209 F HA 0.765 5.293 4.527 0.000 0.000 0.316 209 F C -1.630 174.244 175.800 0.124 0.000 1.136 209 F CA -0.881 57.154 58.000 0.059 0.000 0.989 209 F CB 0.775 39.799 39.000 0.040 0.000 1.258 209 F HN 0.480 nan 8.300 nan 0.000 0.451 210 N N 3.045 121.710 118.700 -0.059 0.000 2.479 210 N HA 0.356 5.096 4.740 0.000 0.000 0.285 210 N C 0.334 175.872 175.510 0.046 0.000 1.075 210 N CA -0.820 52.164 53.050 -0.111 0.000 0.967 210 N CB 1.333 39.799 38.487 -0.035 0.000 1.137 210 N HN 0.602 nan 8.380 nan 0.000 0.472 211 R N 0.313 120.827 120.500 0.024 0.000 2.425 211 R HA -0.100 4.240 4.340 0.000 0.000 0.206 211 R C 0.780 177.172 176.300 0.153 0.000 1.117 211 R CA 0.257 56.472 56.100 0.192 0.000 1.098 211 R CB -1.718 28.645 30.300 0.104 0.000 0.843 211 R HN 0.697 nan 8.270 nan 0.000 0.480 212 N N 0.000 118.770 118.700 0.116 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.100 53.050 0.084 0.000 0.885 212 N CB 0.000 38.524 38.487 0.061 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667