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 3pck_1_D DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.001 0.000 1.155 1 P CA 0.000 63.101 63.100 0.001 0.000 0.800 1 P CB 0.000 31.701 31.700 0.001 0.000 0.726 2 I N 1.445 122.015 120.570 0.001 0.000 2.395 2 I HA 0.252 4.422 4.170 -0.001 0.000 0.289 2 I C 0.278 176.396 176.117 0.001 0.000 1.023 2 I CA -0.142 61.159 61.300 0.001 0.000 1.350 2 I CB 0.636 38.636 38.000 0.001 0.000 1.409 2 I HN 0.290 nan 8.210 nan 0.000 0.507 3 E N 5.786 125.986 120.200 0.001 0.000 2.187 3 E HA 0.470 4.820 4.350 -0.001 0.000 0.268 3 E C -0.585 176.016 176.600 0.000 0.000 0.896 3 E CA -0.878 55.523 56.400 0.000 0.000 0.766 3 E CB 2.736 32.436 29.700 -0.000 0.000 1.142 3 E HN 0.221 nan 8.360 nan 0.000 0.408 4 L N 1.285 122.509 121.223 0.000 0.000 2.635 4 L HA 0.408 4.747 4.340 -0.001 0.000 0.250 4 L C 0.280 177.150 176.870 -0.000 0.000 1.117 4 L CA -0.733 54.107 54.840 0.000 0.000 0.834 4 L CB 0.246 42.305 42.059 0.001 0.000 1.544 4 L HN 0.441 nan 8.230 nan 0.000 0.511 5 L N 2.134 123.357 121.223 -0.000 0.000 2.426 5 L HA 0.245 4.585 4.340 -0.001 0.000 0.271 5 L C -1.811 175.059 176.870 -0.000 0.000 1.169 5 L CA -1.687 53.153 54.840 -0.001 0.000 0.836 5 L CB 0.031 42.090 42.059 -0.001 0.000 1.112 5 L HN 0.477 nan 8.230 nan 0.000 0.465 6 P HA 0.095 nan 4.420 nan 0.000 0.275 6 P C -0.581 176.720 177.300 0.001 0.000 1.227 6 P CA -0.425 62.675 63.100 -0.000 0.000 0.781 6 P CB 0.746 32.445 31.700 -0.001 0.000 0.906 7 E N 1.007 121.209 120.200 0.002 0.000 2.390 7 E HA 0.091 4.441 4.350 -0.001 0.000 0.261 7 E C -0.451 176.152 176.600 0.006 0.000 1.076 7 E CA -0.331 56.073 56.400 0.006 0.000 0.905 7 E CB 0.474 30.180 29.700 0.009 0.000 0.984 7 E HN 0.344 nan 8.360 nan 0.000 0.427 8 T N 5.462 120.020 114.554 0.008 0.000 2.902 8 T HA 0.123 4.473 4.350 -0.001 0.000 0.301 8 T C -2.185 172.523 174.700 0.014 0.000 1.012 8 T CA -0.918 61.187 62.100 0.008 0.000 1.151 8 T CB 0.479 69.351 68.868 0.007 0.000 0.946 8 T HN 0.388 nan 8.240 nan 0.000 0.542 9 P HA 0.214 nan 4.420 nan 0.000 0.271 9 P C -0.193 177.120 177.300 0.022 0.000 1.218 9 P CA -0.347 62.760 63.100 0.011 0.000 0.780 9 P CB 0.546 32.248 31.700 0.005 0.000 0.901 10 S N 1.723 117.441 115.700 0.030 0.000 2.617 10 S HA 0.288 4.757 4.470 -0.001 0.000 0.269 10 S C -0.616 174.005 174.600 0.035 0.000 1.292 10 S CA -0.375 57.857 58.200 0.053 0.000 1.010 10 S CB -0.016 63.223 63.200 0.065 0.000 0.944 10 S HN 0.299 nan 8.310 nan 0.000 0.536 11 Q N 1.298 121.126 119.800 0.047 0.000 2.377 11 Q HA 0.236 4.576 4.340 -0.001 0.000 0.279 11 Q C -0.508 175.518 176.000 0.044 0.000 1.049 11 Q CA -0.570 55.250 55.803 0.028 0.000 0.825 11 Q CB 1.602 30.347 28.738 0.011 0.000 1.401 11 Q HN 0.787 nan 8.270 nan 0.000 0.404 12 T N 0.186 114.756 114.554 0.027 0.000 2.939 12 T HA 0.078 4.428 4.350 -0.001 0.000 0.319 12 T C 1.234 175.945 174.700 0.017 0.000 1.082 12 T CA 0.899 63.019 62.100 0.032 0.000 1.133 12 T CB 0.474 69.341 68.868 -0.001 0.000 1.019 12 T HN 0.646 nan 8.240 nan 0.000 0.548 13 A N 3.650 126.489 122.820 0.031 0.000 2.014 13 A HA 0.463 4.782 4.320 -0.001 0.000 0.218 13 A C 1.516 179.049 177.584 -0.085 0.000 1.163 13 A CA 1.141 53.153 52.037 -0.042 0.000 0.652 13 A CB -1.397 17.576 19.000 -0.044 0.000 0.808 13 A HN 2.070 nan 8.150 nan 0.000 0.449 14 G N -1.438 107.316 108.800 -0.076 0.000 2.829 14 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.628 14 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.628 14 G C -1.297 173.478 174.900 -0.208 0.000 1.412 14 G CA -0.136 44.882 45.100 -0.137 0.000 0.864 14 G HN 0.232 nan 8.290 nan 0.000 0.544 15 P HA 0.024 nan 4.420 nan 0.000 0.225 15 P C 0.681 177.730 177.300 -0.418 0.000 1.156 15 P CA 1.349 64.168 63.100 -0.469 0.000 0.787 15 P CB 0.032 31.337 31.700 -0.659 0.000 0.802 16 Y N -0.868 119.424 120.300 -0.012 0.000 2.583 16 Y HA 0.146 4.695 4.550 -0.001 0.000 0.294 16 Y C 2.228 178.096 175.900 -0.054 0.000 1.170 16 Y CA -1.100 57.008 58.100 0.014 0.000 1.265 16 Y CB -1.300 37.156 38.460 -0.007 0.000 1.119 16 Y HN -0.217 nan 8.280 nan 0.000 0.522 17 V N 0.259 120.101 119.914 -0.120 0.000 2.453 17 V HA -0.371 3.749 4.120 -0.001 0.000 0.252 17 V C 1.839 177.732 176.094 -0.334 0.000 1.068 17 V CA 2.406 64.522 62.300 -0.308 0.000 1.070 17 V CB -0.234 31.325 31.823 -0.440 0.000 0.664 17 V HN 0.550 nan 8.190 nan 0.000 0.461 18 H N 0.417 119.493 119.070 0.009 0.000 2.387 18 H HA -0.135 4.420 4.556 -0.000 0.000 0.299 18 H C 2.250 177.570 175.328 -0.014 0.000 1.099 18 H CA 2.193 58.261 56.048 0.033 0.000 1.315 18 H CB -0.498 29.379 29.762 0.192 0.000 1.380 18 H HN 0.652 nan 8.280 nan 0.000 0.513 19 I N -0.725 119.918 120.570 0.121 0.000 2.264 19 I HA -0.120 4.050 4.170 -0.001 0.000 0.248 19 I C 2.250 178.356 176.117 -0.019 0.000 1.111 19 I CA 2.041 63.369 61.300 0.047 0.000 1.382 19 I CB -0.384 37.643 38.000 0.045 0.000 1.060 19 I HN 0.254 nan 8.210 nan 0.000 0.418 20 G N 1.267 110.025 108.800 -0.070 0.000 2.510 20 G HA2 0.160 4.119 3.960 -0.001 0.000 0.212 20 G HA3 0.160 4.119 3.960 -0.001 0.000 0.212 20 G C 1.502 176.321 174.900 -0.135 0.000 1.151 20 G CA 0.229 45.265 45.100 -0.106 0.000 0.817 20 G HN 0.425 nan 8.290 nan 0.000 0.534 21 L N -0.286 120.806 121.223 -0.218 0.000 2.858 21 L HA 0.516 4.856 4.340 -0.001 0.000 0.251 21 L C 0.901 177.770 176.870 -0.003 0.000 1.149 21 L CA 0.198 54.904 54.840 -0.224 0.000 0.955 21 L CB 0.889 42.491 42.059 -0.763 0.000 1.289 21 L HN 0.209 nan 8.230 nan 0.000 0.542 22 A N -0.310 122.509 122.820 -0.003 0.000 3.455 22 A HA 0.357 4.677 4.320 -0.001 0.000 0.225 22 A C 0.594 178.095 177.584 -0.139 0.000 1.052 22 A CA -0.351 51.660 52.037 -0.044 0.000 1.005 22 A CB 0.010 19.185 19.000 0.292 0.000 1.318 22 A HN 0.065 nan 8.150 nan 0.000 0.639 23 L N 0.581 121.716 121.223 -0.147 0.000 2.011 23 L HA -0.328 4.011 4.340 -0.001 0.000 0.225 23 L C 2.664 179.450 176.870 -0.142 0.000 1.084 23 L CA 2.932 57.704 54.840 -0.113 0.000 0.791 23 L CB -0.684 41.321 42.059 -0.090 0.000 0.898 23 L HN 0.761 nan 8.230 nan 0.000 0.440 24 E N -0.173 119.872 120.200 -0.257 0.000 2.048 24 E HA -0.282 4.068 4.350 -0.001 0.000 0.202 24 E C 2.135 178.623 176.600 -0.187 0.000 1.021 24 E CA 1.573 57.832 56.400 -0.236 0.000 0.825 24 E CB -1.202 28.282 29.700 -0.359 0.000 0.756 24 E HN 0.456 nan 8.360 nan 0.000 0.454 25 A N 1.358 124.026 122.820 -0.252 0.000 1.948 25 A HA -0.136 4.184 4.320 -0.001 0.000 0.220 25 A C 2.474 180.005 177.584 -0.089 0.000 1.177 25 A CA 2.578 54.459 52.037 -0.260 0.000 0.636 25 A CB -1.158 17.633 19.000 -0.349 0.000 0.815 25 A HN 0.412 nan 8.150 nan 0.000 0.449 26 A N -1.618 121.228 122.820 0.043 0.000 2.125 26 A HA 0.326 4.645 4.320 -0.001 0.000 0.219 26 A C 1.905 179.540 177.584 0.085 0.000 1.156 26 A CA 1.470 53.596 52.037 0.149 0.000 0.671 26 A CB -1.180 17.897 19.000 0.129 0.000 0.794 26 A HN 2.125 nan 8.150 nan 0.000 0.459 27 G N -0.708 108.104 108.800 0.020 0.000 2.248 27 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.263 27 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.263 27 G C -0.467 174.428 174.900 -0.008 0.000 1.082 27 G CA 0.192 45.294 45.100 0.003 0.000 0.863 27 G HN 0.526 nan 8.290 nan 0.000 0.495 28 N N 0.268 118.954 118.700 -0.022 0.000 2.328 28 N HA 0.652 5.391 4.740 -0.001 0.000 0.299 28 N C -2.390 173.098 175.510 -0.038 0.000 1.179 28 N CA -1.577 51.457 53.050 -0.025 0.000 0.793 28 N CB 2.004 40.479 38.487 -0.020 0.000 1.366 28 N HN 0.110 nan 8.380 nan 0.000 0.493 29 P HA 0.044 nan 4.420 nan 0.000 0.267 29 P C -0.148 177.130 177.300 -0.037 0.000 1.200 29 P CA 0.053 63.135 63.100 -0.031 0.000 0.772 29 P CB 0.203 31.890 31.700 -0.022 0.000 0.855 30 T N 0.854 115.384 114.554 -0.040 0.000 2.897 30 T HA 0.553 4.902 4.350 -0.001 0.000 0.278 30 T C 0.475 175.164 174.700 -0.019 0.000 0.981 30 T CA -0.856 61.220 62.100 -0.041 0.000 0.973 30 T CB 1.236 70.072 68.868 -0.054 0.000 1.092 30 T HN 0.290 nan 8.240 nan 0.000 0.543 31 R N -0.114 120.381 120.500 -0.009 0.000 2.608 31 R HA 0.370 4.709 4.340 -0.001 0.000 0.255 31 R C 0.943 177.252 176.300 0.015 0.000 1.086 31 R CA -0.877 55.226 56.100 0.004 0.000 1.125 31 R CB 0.347 30.652 30.300 0.008 0.000 1.193 31 R HN 0.618 nan 8.270 nan 0.000 0.553 32 D N 0.987 121.399 120.400 0.021 0.000 2.116 32 D HA -0.153 4.487 4.640 -0.001 0.000 0.193 32 D C -0.090 176.238 176.300 0.047 0.000 0.998 32 D CA 1.742 55.760 54.000 0.030 0.000 0.836 32 D CB 0.284 41.101 40.800 0.029 0.000 0.951 32 D HN 0.352 nan 8.370 nan 0.000 0.449 33 Q N 0.548 120.383 119.800 0.058 0.000 2.325 33 Q HA 0.315 4.654 4.340 -0.001 0.000 0.270 33 Q C -0.766 175.297 176.000 0.104 0.000 1.020 33 Q CA -0.519 55.339 55.803 0.092 0.000 0.785 33 Q CB 2.289 31.090 28.738 0.105 0.000 1.259 33 Q HN -0.038 nan 8.270 nan 0.000 0.452 34 E N 2.462 122.742 120.200 0.133 0.000 2.266 34 E HA 0.422 4.772 4.350 -0.001 0.000 0.268 34 E C -0.655 176.095 176.600 0.251 0.000 0.879 34 E CA -0.768 55.721 56.400 0.148 0.000 0.762 34 E CB 2.280 32.035 29.700 0.093 0.000 1.199 34 E HN 0.544 nan 8.360 nan 0.000 0.422 35 I N 2.653 123.375 120.570 0.254 0.000 2.322 35 I HA 0.217 4.387 4.170 -0.001 0.000 0.292 35 I C 0.381 176.761 176.117 0.439 0.000 1.060 35 I CA -0.164 61.318 61.300 0.303 0.000 1.309 35 I CB 0.618 38.703 38.000 0.142 0.000 1.415 35 I HN 0.279 nan 8.210 nan 0.000 0.492 36 W N 5.887 127.269 121.300 0.137 0.000 3.810 36 W HA 0.187 4.846 4.660 -0.001 0.000 0.395 36 W C 0.531 177.089 176.519 0.065 0.000 1.216 36 W CA -0.535 56.868 57.345 0.096 0.000 0.895 36 W CB 1.134 30.657 29.460 0.105 0.000 2.031 36 W HN 0.526 nan 8.180 nan 0.000 0.639 37 N N 1.752 120.105 118.700 -0.577 0.000 2.362 37 N HA 0.030 4.770 4.740 -0.001 0.000 0.204 37 N C -0.475 174.995 175.510 -0.066 0.000 1.166 37 N CA 0.157 52.923 53.050 -0.473 0.000 0.831 37 N CB -0.150 37.870 38.487 -0.779 0.000 1.008 37 N HN 0.134 nan 8.380 nan 0.000 0.472 38 R N 0.236 120.766 120.500 0.050 0.000 2.335 38 R HA 0.339 4.679 4.340 -0.001 0.000 0.302 38 R C 0.246 176.569 176.300 0.039 0.000 1.147 38 R CA -0.433 55.737 56.100 0.117 0.000 1.111 38 R CB 0.366 30.737 30.300 0.119 0.000 1.122 38 R HN 0.013 nan 8.270 nan 0.000 0.557 39 L N 1.438 122.653 121.223 -0.014 0.000 2.240 39 L HA 0.288 4.628 4.340 -0.001 0.000 0.211 39 L C 0.743 177.520 176.870 -0.155 0.000 1.106 39 L CA 1.030 55.754 54.840 -0.194 0.000 0.793 39 L CB -0.115 41.746 42.059 -0.331 0.000 0.927 39 L HN 0.516 nan 8.230 nan 0.000 0.446 40 A N -0.915 121.952 122.820 0.079 0.000 2.365 40 A HA 0.606 4.926 4.320 -0.001 0.000 0.318 40 A C -0.300 177.375 177.584 0.152 0.000 1.091 40 A CA -0.656 51.490 52.037 0.182 0.000 0.763 40 A CB 0.927 20.013 19.000 0.143 0.000 1.248 40 A HN 0.016 nan 8.150 nan 0.000 0.442 41 K N 1.951 122.446 120.400 0.159 0.000 2.098 41 K HA 0.354 4.674 4.320 -0.001 0.000 0.261 41 K C -1.861 174.870 176.600 0.219 0.000 0.987 41 K CA -1.851 54.518 56.287 0.137 0.000 0.916 41 K CB 1.090 33.644 32.500 0.090 0.000 1.039 41 K HN 0.294 nan 8.250 nan 0.000 0.455 42 P HA -0.249 nan 4.420 nan 0.000 0.218 42 P C 0.297 177.617 177.300 0.033 0.000 1.150 42 P CA 1.478 64.619 63.100 0.069 0.000 0.841 42 P CB 0.104 31.808 31.700 0.007 0.000 0.784 43 D N -1.566 118.878 120.400 0.074 0.000 2.336 43 D HA 0.089 4.729 4.640 -0.001 0.000 0.228 43 D C 0.129 176.492 176.300 0.105 0.000 1.120 43 D CA -0.244 53.788 54.000 0.054 0.000 0.839 43 D CB -0.190 40.629 40.800 0.031 0.000 0.932 43 D HN 0.002 nan 8.370 nan 0.000 0.509 44 A N 1.978 124.926 122.820 0.214 0.000 2.331 44 A HA 0.483 4.803 4.320 -0.001 0.000 0.283 44 A C -2.283 175.420 177.584 0.198 0.000 1.142 44 A CA -1.248 50.894 52.037 0.176 0.000 0.812 44 A CB 0.416 19.515 19.000 0.166 0.000 1.074 44 A HN 0.108 nan 8.150 nan 0.000 0.497 45 P HA 0.463 nan 4.420 nan 0.000 0.271 45 P C 0.461 177.725 177.300 -0.060 0.000 1.218 45 P CA 1.109 64.209 63.100 0.001 0.000 0.780 45 P CB 0.882 32.550 31.700 -0.054 0.000 0.901 46 G N 1.020 109.803 108.800 -0.029 0.000 2.462 46 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.685 46 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.685 46 G C -1.248 173.676 174.900 0.041 0.000 1.295 46 G CA -0.758 44.294 45.100 -0.080 0.000 0.941 46 G HN 0.706 nan 8.290 nan 0.000 0.554 47 E N 0.335 120.524 120.200 -0.018 0.000 2.152 47 E HA 0.310 4.659 4.350 -0.001 0.000 0.285 47 E C 0.115 176.756 176.600 0.067 0.000 1.043 47 E CA -0.568 55.864 56.400 0.053 0.000 0.839 47 E CB 0.061 29.753 29.700 -0.013 0.000 1.069 47 E HN 0.502 nan 8.360 nan 0.000 0.399 48 H N 5.812 124.881 119.070 -0.001 0.000 2.899 48 H HA 0.183 4.738 4.556 -0.000 0.000 0.303 48 H C 0.394 175.764 175.328 0.069 0.000 1.042 48 H CA 0.045 56.118 56.048 0.040 0.000 1.479 48 H CB 0.419 30.211 29.762 0.049 0.000 1.493 48 H HN 0.490 nan 8.280 nan 0.000 0.534 49 I N 0.980 121.640 120.570 0.151 0.000 3.042 49 I HA 0.465 4.635 4.170 -0.001 0.000 0.310 49 I C -1.438 174.781 176.117 0.171 0.000 1.117 49 I CA -1.414 59.996 61.300 0.183 0.000 1.003 49 I CB 2.479 40.642 38.000 0.272 0.000 1.228 49 I HN 0.278 nan 8.210 nan 0.000 0.443 50 L N 4.230 125.549 121.223 0.159 0.000 2.341 50 L HA 0.648 4.988 4.340 -0.001 0.000 0.278 50 L C -1.629 175.310 176.870 0.115 0.000 1.005 50 L CA -0.302 54.583 54.840 0.074 0.000 0.818 50 L CB 1.644 43.728 42.059 0.042 0.000 1.259 50 L HN 0.626 nan 8.230 nan 0.000 0.418 51 L N 6.657 127.916 121.223 0.060 0.000 2.322 51 L HA 0.663 5.003 4.340 -0.001 0.000 0.281 51 L C -0.827 175.942 176.870 -0.168 0.000 1.014 51 L CA -0.786 54.109 54.840 0.092 0.000 0.815 51 L CB 1.690 43.902 42.059 0.256 0.000 1.247 51 L HN 0.596 nan 8.230 nan 0.000 0.421 52 L N 0.843 121.817 121.223 -0.415 0.000 2.469 52 L HA 1.064 5.404 4.340 -0.001 0.000 0.256 52 L C -0.707 175.517 176.870 -1.077 0.000 1.006 52 L CA -0.312 54.034 54.840 -0.823 0.000 0.832 52 L CB 1.595 43.412 42.059 -0.403 0.000 1.421 52 L HN 0.651 nan 8.230 nan 0.000 0.410 53 G N 0.921 108.855 108.800 -1.443 0.000 2.466 53 G HA2 0.463 4.422 3.960 -0.001 0.000 0.291 53 G HA3 0.463 4.422 3.960 -0.001 0.000 0.291 53 G C -2.090 172.446 174.900 -0.606 0.000 1.460 53 G CA -0.612 43.961 45.100 -0.878 0.000 0.791 53 G HN 0.758 nan 8.290 nan 0.000 0.505 54 Q N -1.208 118.490 119.800 -0.170 0.000 2.359 54 Q HA 0.741 5.081 4.340 -0.001 0.000 0.275 54 Q C -0.994 175.011 176.000 0.008 0.000 1.082 54 Q CA -1.064 54.679 55.803 -0.100 0.000 0.849 54 Q CB 3.123 31.734 28.738 -0.213 0.000 1.377 54 Q HN 0.383 nan 8.270 nan 0.000 0.452 55 V N 1.518 121.368 119.914 -0.107 0.000 2.588 55 V HA 0.461 4.580 4.120 -0.001 0.000 0.304 55 V C -1.450 174.505 176.094 -0.231 0.000 1.042 55 V CA -0.791 61.504 62.300 -0.008 0.000 0.877 55 V CB 0.970 32.858 31.823 0.108 0.000 0.996 55 V HN 0.621 nan 8.190 nan 0.000 0.425 56 Y N 2.032 122.377 120.300 0.077 0.000 2.485 56 Y HA 0.587 5.137 4.550 -0.001 0.000 0.345 56 Y C 0.200 176.134 175.900 0.056 0.000 0.998 56 Y CA -1.098 57.038 58.100 0.060 0.000 1.059 56 Y CB 1.700 40.173 38.460 0.022 0.000 1.234 56 Y HN 0.834 nan 8.280 nan 0.000 0.461 57 D N -0.162 120.365 120.400 0.211 0.000 2.466 57 D HA 0.226 4.865 4.640 -0.001 0.000 0.262 57 D C 1.368 177.723 176.300 0.093 0.000 1.177 57 D CA -0.480 53.598 54.000 0.130 0.000 1.035 57 D CB 0.648 41.518 40.800 0.117 0.000 1.105 57 D HN 0.659 nan 8.370 nan 0.000 0.551 58 G N -0.883 107.949 108.800 0.054 0.000 2.535 58 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.218 58 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.218 58 G C 0.883 175.767 174.900 -0.027 0.000 1.122 58 G CA 0.189 45.301 45.100 0.019 0.000 0.769 58 G HN 0.498 nan 8.290 nan 0.000 0.549 59 N N 0.277 118.939 118.700 -0.063 0.000 2.280 59 N HA 0.113 4.852 4.740 -0.001 0.000 0.192 59 N C 1.596 176.875 175.510 -0.385 0.000 1.109 59 N CA 0.777 53.704 53.050 -0.205 0.000 0.855 59 N CB 0.570 38.937 38.487 -0.200 0.000 0.974 59 N HN 0.355 nan 8.380 nan 0.000 0.482 60 G N 0.764 109.457 108.800 -0.178 0.000 2.136 60 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.242 60 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.242 60 G C -0.406 174.552 174.900 0.097 0.000 0.989 60 G CA -0.017 45.027 45.100 -0.094 0.000 0.682 60 G HN 0.543 nan 8.290 nan 0.000 0.522 61 H N -0.813 118.398 119.070 0.236 0.000 2.467 61 H HA 0.597 5.152 4.556 -0.001 0.000 0.331 61 H C 0.957 176.361 175.328 0.127 0.000 1.120 61 H CA -1.091 55.064 56.048 0.178 0.000 1.270 61 H CB 1.213 31.033 29.762 0.096 0.000 1.466 61 H HN 0.170 nan 8.280 nan 0.000 0.504 62 L N 2.556 123.863 121.223 0.140 0.000 2.485 62 L HA 0.037 4.376 4.340 -0.001 0.000 0.275 62 L C -0.294 176.581 176.870 0.008 0.000 1.207 62 L CA -0.258 54.521 54.840 -0.103 0.000 0.855 62 L CB 0.497 42.491 42.059 -0.108 0.000 1.114 62 L HN 0.376 nan 8.230 nan 0.000 0.485 63 V N 4.929 124.833 119.914 -0.016 0.000 2.294 63 V HA 0.232 4.352 4.120 -0.001 0.000 0.272 63 V C 0.900 177.056 176.094 0.103 0.000 1.027 63 V CA -0.346 61.992 62.300 0.064 0.000 0.823 63 V CB 0.907 32.772 31.823 0.071 0.000 1.030 63 V HN 0.711 nan 8.190 nan 0.000 0.457 64 R N 2.130 122.715 120.500 0.141 0.000 2.334 64 R HA 0.096 4.435 4.340 -0.001 0.000 0.220 64 R C 0.133 176.667 176.300 0.389 0.000 0.917 64 R CA 0.350 56.588 56.100 0.230 0.000 1.073 64 R CB 0.232 30.666 30.300 0.223 0.000 1.056 64 R HN 0.837 nan 8.270 nan 0.000 0.506 65 D N -0.801 119.804 120.400 0.341 0.000 2.535 65 D HA -0.028 4.611 4.640 -0.001 0.000 0.229 65 D C 0.229 176.756 176.300 0.378 0.000 1.238 65 D CA -0.359 53.933 54.000 0.487 0.000 0.824 65 D CB 0.089 41.057 40.800 0.280 0.000 1.045 65 D HN -0.057 nan 8.370 nan 0.000 0.500 66 S N -0.045 115.842 115.700 0.312 0.000 2.593 66 S HA 0.478 4.947 4.470 -0.001 0.000 0.269 66 S C -0.312 174.494 174.600 0.343 0.000 1.334 66 S CA -0.758 57.597 58.200 0.258 0.000 1.015 66 S CB 0.721 64.028 63.200 0.179 0.000 0.912 66 S HN 0.244 nan 8.310 nan 0.000 0.541 67 F N 1.784 121.807 119.950 0.122 0.000 2.547 67 F HA 0.730 5.257 4.527 -0.001 0.000 0.316 67 F C -1.919 173.947 175.800 0.110 0.000 1.121 67 F CA -1.149 56.913 58.000 0.104 0.000 0.911 67 F CB 1.233 40.249 39.000 0.025 0.000 1.179 67 F HN 0.558 nan 8.300 nan 0.000 0.443 68 L N 4.958 125.760 121.223 -0.703 0.000 2.381 68 L HA 0.536 4.875 4.340 -0.001 0.000 0.268 68 L C -0.983 175.393 176.870 -0.824 0.000 0.997 68 L CA -0.538 53.930 54.840 -0.620 0.000 0.818 68 L CB 2.290 43.969 42.059 -0.632 0.000 1.310 68 L HN 0.554 nan 8.230 nan 0.000 0.416 69 E N 1.854 121.791 120.200 -0.440 0.000 2.187 69 E HA 0.660 5.010 4.350 -0.001 0.000 0.268 69 E C -1.187 175.293 176.600 -0.199 0.000 0.896 69 E CA -0.823 55.376 56.400 -0.335 0.000 0.766 69 E CB 2.917 32.628 29.700 0.018 0.000 1.142 69 E HN 0.412 nan 8.360 nan 0.000 0.408 70 V N 0.140 119.867 119.914 -0.311 0.000 2.680 70 V HA 0.628 4.748 4.120 -0.001 0.000 0.309 70 V C -0.944 175.248 176.094 0.165 0.000 1.052 70 V CA -0.852 61.391 62.300 -0.095 0.000 0.908 70 V CB 1.977 33.693 31.823 -0.179 0.000 1.001 70 V HN 0.797 nan 8.190 nan 0.000 0.431 71 W N 5.952 127.301 121.300 0.082 0.000 2.781 71 W HA 0.708 5.368 4.660 -0.000 0.000 0.333 71 W C -1.294 175.369 176.519 0.241 0.000 1.047 71 W CA -0.499 56.988 57.345 0.238 0.000 1.236 71 W CB 2.127 31.758 29.460 0.285 0.000 1.394 71 W HN 1.027 nan 8.180 nan 0.000 0.466 72 Q N 3.792 123.477 119.800 -0.193 0.000 2.522 72 Q HA 0.727 5.066 4.340 -0.001 0.000 0.285 72 Q C -1.678 173.951 176.000 -0.618 0.000 0.982 72 Q CA -0.936 54.696 55.803 -0.284 0.000 0.805 72 Q CB 1.824 30.483 28.738 -0.131 0.000 1.457 72 Q HN 0.396 nan 8.270 nan 0.000 0.394 73 A N 1.298 123.553 122.820 -0.943 0.000 2.287 73 A HA 0.513 4.833 4.320 -0.001 0.000 0.273 73 A C -0.308 176.963 177.584 -0.522 0.000 1.091 73 A CA 0.040 51.460 52.037 -1.028 0.000 0.817 73 A CB 0.223 18.604 19.000 -1.031 0.000 1.069 73 A HN 0.889 nan 8.150 nan 0.000 0.492 74 D N 0.061 120.153 120.400 -0.513 0.000 2.398 74 D HA 0.372 5.012 4.640 -0.001 0.000 0.264 74 D C 1.155 177.105 176.300 -0.584 0.000 1.263 74 D CA 0.215 53.732 54.000 -0.805 0.000 1.037 74 D CB 0.153 40.536 40.800 -0.695 0.000 1.101 74 D HN 0.450 nan 8.370 nan 0.000 0.551 75 A N -0.427 122.056 122.820 -0.560 0.000 2.019 75 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 75 A C 1.534 178.954 177.584 -0.273 0.000 1.164 75 A CA 1.122 52.937 52.037 -0.370 0.000 0.644 75 A CB -0.738 18.074 19.000 -0.312 0.000 0.805 75 A HN 0.540 nan 8.150 nan 0.000 0.449 76 N N -0.452 118.095 118.700 -0.254 0.000 2.383 76 N HA 0.157 4.896 4.740 -0.001 0.000 0.192 76 N C 1.004 176.401 175.510 -0.189 0.000 1.141 76 N CA 0.909 53.848 53.050 -0.185 0.000 0.851 76 N CB 0.153 38.555 38.487 -0.142 0.000 0.976 76 N HN 0.614 nan 8.380 nan 0.000 0.465 77 G N 1.064 109.710 108.800 -0.257 0.000 2.198 77 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.257 77 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.257 77 G C -0.209 174.530 174.900 -0.269 0.000 1.042 77 G CA 0.110 45.048 45.100 -0.269 0.000 0.791 77 G HN 0.439 nan 8.290 nan 0.000 0.502 78 E N -0.627 119.397 120.200 -0.293 0.000 2.171 78 E HA 0.610 4.960 4.350 -0.001 0.000 0.271 78 E C -0.528 175.905 176.600 -0.280 0.000 0.916 78 E CA -1.035 55.244 56.400 -0.201 0.000 0.774 78 E CB 0.715 30.346 29.700 -0.114 0.000 1.128 78 E HN 0.226 nan 8.360 nan 0.000 0.403 79 Y N 2.851 123.103 120.300 -0.080 0.000 2.404 79 Y HA 0.126 4.676 4.550 -0.000 0.000 0.344 79 Y C 0.054 175.954 175.900 0.000 0.000 0.995 79 Y CA -0.334 57.687 58.100 -0.132 0.000 1.201 79 Y CB 0.971 39.386 38.460 -0.075 0.000 1.151 79 Y HN 0.288 nan 8.280 nan 0.000 0.517 80 Q N 4.163 124.040 119.800 0.129 0.000 2.421 80 Q HA 0.078 4.418 4.340 -0.001 0.000 0.242 80 Q C 0.238 176.435 176.000 0.330 0.000 1.024 80 Q CA -0.242 55.680 55.803 0.199 0.000 0.891 80 Q CB 0.989 29.841 28.738 0.190 0.000 1.222 80 Q HN 0.807 nan 8.270 nan 0.000 0.483 81 D N 0.776 121.403 120.400 0.380 0.000 2.240 81 D HA -0.050 4.589 4.640 -0.001 0.000 0.206 81 D C 0.371 176.842 176.300 0.284 0.000 0.963 81 D CA 0.133 54.393 54.000 0.434 0.000 0.863 81 D CB 0.119 41.132 40.800 0.355 0.000 0.973 81 D HN 0.311 nan 8.370 nan 0.000 0.501 82 A N 0.753 123.696 122.820 0.204 0.000 2.655 82 A HA 0.127 4.446 4.320 -0.001 0.000 0.297 82 A C -0.664 177.021 177.584 0.168 0.000 1.461 82 A CA -0.417 51.713 52.037 0.155 0.000 1.146 82 A CB -1.492 17.571 19.000 0.104 0.000 1.108 82 A HN 0.305 nan 8.150 nan 0.000 0.550 83 Y N 3.360 123.719 120.300 0.099 0.000 2.544 83 Y HA 0.275 4.824 4.550 -0.000 0.000 0.330 83 Y C 0.255 176.202 175.900 0.079 0.000 1.136 83 Y CA 0.868 59.030 58.100 0.103 0.000 1.417 83 Y CB 0.300 38.826 38.460 0.110 0.000 1.229 83 Y HN 0.712 nan 8.280 nan 0.000 0.532 84 N N 5.372 123.823 118.700 -0.415 0.000 2.452 84 N HA 0.123 4.863 4.740 -0.001 0.000 0.277 84 N C -0.361 174.965 175.510 -0.307 0.000 1.078 84 N CA -0.526 52.399 53.050 -0.208 0.000 0.947 84 N CB 1.157 39.606 38.487 -0.063 0.000 1.655 84 N HN 0.785 nan 8.380 nan 0.000 0.490 85 L N 1.869 123.002 121.223 -0.150 0.000 2.275 85 L HA 0.008 4.347 4.340 -0.001 0.000 0.215 85 L C 1.672 178.510 176.870 -0.054 0.000 1.119 85 L CA 1.016 55.806 54.840 -0.084 0.000 0.790 85 L CB 0.018 42.095 42.059 0.030 0.000 0.919 85 L HN 0.621 nan 8.230 nan 0.000 0.443 86 E N -0.313 119.861 120.200 -0.042 0.000 2.208 86 E HA -0.067 4.282 4.350 -0.001 0.000 0.193 86 E C 0.438 177.024 176.600 -0.023 0.000 0.988 86 E CA -0.047 56.342 56.400 -0.018 0.000 0.828 86 E CB 0.171 29.868 29.700 -0.005 0.000 0.763 86 E HN 0.404 nan 8.360 nan 0.000 0.478 87 N N -0.015 118.653 118.700 -0.054 0.000 2.374 87 N HA -0.058 4.681 4.740 -0.001 0.000 0.241 87 N C 0.373 175.879 175.510 -0.007 0.000 1.262 87 N CA 0.442 53.471 53.050 -0.037 0.000 0.880 87 N CB 0.851 39.290 38.487 -0.079 0.000 1.105 87 N HN 0.072 nan 8.380 nan 0.000 0.438 88 A N 1.084 123.929 122.820 0.042 0.000 2.021 88 A HA 0.090 4.409 4.320 -0.001 0.000 0.216 88 A C 0.250 177.929 177.584 0.158 0.000 1.163 88 A CA 0.793 52.879 52.037 0.083 0.000 0.676 88 A CB -0.093 18.957 19.000 0.082 0.000 0.818 88 A HN 0.573 nan 8.150 nan 0.000 0.453 89 F N -0.199 119.726 119.950 -0.042 0.000 2.596 89 F HA 0.505 5.032 4.527 -0.001 0.000 0.311 89 F C -1.705 174.060 175.800 -0.058 0.000 1.116 89 F CA -1.176 56.791 58.000 -0.055 0.000 0.957 89 F CB 1.446 40.400 39.000 -0.076 0.000 1.250 89 F HN -0.061 nan 8.300 nan 0.000 0.444 90 N N 3.389 121.610 118.700 -0.798 0.000 2.314 90 N HA 0.199 4.939 4.740 -0.001 0.000 0.294 90 N C -0.161 174.742 175.510 -1.012 0.000 1.029 90 N CA -0.385 52.316 53.050 -0.581 0.000 0.845 90 N CB 2.185 40.447 38.487 -0.375 0.000 1.321 90 N HN 0.593 nan 8.380 nan 0.000 0.481 91 S N 0.848 116.310 115.700 -0.396 0.000 2.481 91 S HA 0.045 4.515 4.470 -0.001 0.000 0.231 91 S C 0.241 174.904 174.600 0.106 0.000 0.996 91 S CA 0.567 58.613 58.200 -0.257 0.000 0.942 91 S CB -0.073 62.903 63.200 -0.373 0.000 0.768 91 S HN 0.523 nan 8.310 nan 0.000 0.520 92 F N 0.786 120.888 119.950 0.254 0.000 2.469 92 F HA 0.669 5.195 4.527 -0.001 0.000 0.332 92 F C 0.251 176.181 175.800 0.216 0.000 1.103 92 F CA -0.423 57.811 58.000 0.390 0.000 0.979 92 F CB 1.258 40.550 39.000 0.486 0.000 1.137 92 F HN -0.005 nan 8.300 nan 0.000 0.463 93 G N 4.674 113.056 108.800 -0.698 0.000 2.708 93 G HA2 0.689 4.649 3.960 -0.001 0.000 0.289 93 G HA3 0.689 4.649 3.960 -0.001 0.000 0.289 93 G C -1.899 172.489 174.900 -0.854 0.000 1.416 93 G CA -1.102 43.649 45.100 -0.582 0.000 0.829 93 G HN 0.701 nan 8.290 nan 0.000 0.480 94 R N -0.864 119.309 120.500 -0.544 0.000 2.725 94 R HA 0.789 5.128 4.340 -0.001 0.000 0.277 94 R C -1.142 174.682 176.300 -0.793 0.000 0.987 94 R CA -0.642 55.146 56.100 -0.520 0.000 0.901 94 R CB 2.636 32.906 30.300 -0.049 0.000 1.207 94 R HN 0.641 nan 8.270 nan 0.000 0.463 95 T N -0.048 114.028 114.554 -0.798 0.000 2.769 95 T HA 0.812 5.162 4.350 -0.001 0.000 0.306 95 T C -1.921 172.617 174.700 -0.271 0.000 1.400 95 T CA -0.368 61.226 62.100 -0.844 0.000 1.007 95 T CB 1.806 70.338 68.868 -0.559 0.000 1.392 95 T HN 0.704 nan 8.240 nan 0.000 0.500 96 A N 1.170 124.042 122.820 0.086 0.000 2.606 96 A HA 0.783 5.103 4.320 -0.001 0.000 0.293 96 A C -0.239 177.539 177.584 0.323 0.000 1.082 96 A CA -0.462 51.787 52.037 0.353 0.000 0.685 96 A CB 1.216 20.642 19.000 0.712 0.000 1.284 96 A HN 1.126 nan 8.150 nan 0.000 0.408 97 T N -0.179 114.561 114.554 0.311 0.000 2.882 97 T HA 0.566 4.916 4.350 -0.001 0.000 0.287 97 T C 0.523 175.279 174.700 0.094 0.000 0.992 97 T CA 0.266 62.513 62.100 0.245 0.000 1.076 97 T CB 0.676 69.699 68.868 0.257 0.000 0.961 97 T HN 1.515 nan 8.240 nan 0.000 0.490 98 T N 0.969 115.541 114.554 0.030 0.000 2.928 98 T HA 0.149 4.499 4.350 -0.001 0.000 0.305 98 T C 0.643 175.352 174.700 0.015 0.000 1.035 98 T CA -0.641 61.405 62.100 -0.090 0.000 1.145 98 T CB -0.117 68.738 68.868 -0.022 0.000 0.963 98 T HN 0.419 nan 8.240 nan 0.000 0.545 99 F N 1.354 121.320 119.950 0.026 0.000 2.546 99 F HA 0.051 4.578 4.527 -0.001 0.000 0.298 99 F C 1.718 177.531 175.800 0.022 0.000 1.120 99 F CA -0.163 57.848 58.000 0.018 0.000 1.456 99 F CB -0.833 38.164 39.000 -0.004 0.000 1.088 99 F HN 0.690 nan 8.300 nan 0.000 0.572 100 D N 0.066 120.558 120.400 0.153 0.000 2.929 100 D HA 0.177 4.816 4.640 -0.001 0.000 0.246 100 D C 2.187 178.529 176.300 0.069 0.000 1.237 100 D CA 0.444 54.501 54.000 0.095 0.000 1.171 100 D CB -0.802 40.037 40.800 0.065 0.000 0.933 100 D HN 0.015 nan 8.370 nan 0.000 0.216 101 A N 0.170 123.017 122.820 0.044 0.000 1.927 101 A HA 0.065 4.384 4.320 -0.001 0.000 0.220 101 A C 1.891 179.487 177.584 0.020 0.000 1.185 101 A CA 3.136 55.190 52.037 0.027 0.000 0.639 101 A CB -1.484 17.525 19.000 0.015 0.000 0.820 101 A HN 1.184 nan 8.150 nan 0.000 0.451 102 G N -0.944 107.877 108.800 0.035 0.000 2.291 102 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.271 102 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.271 102 G C -0.244 174.670 174.900 0.023 0.000 1.099 102 G CA 0.525 45.654 45.100 0.047 0.000 0.919 102 G HN 0.868 nan 8.290 nan 0.000 0.496 103 E N -0.092 120.116 120.200 0.014 0.000 2.212 103 E HA 0.646 4.996 4.350 -0.001 0.000 0.268 103 E C 0.723 177.341 176.600 0.029 0.000 0.902 103 E CA -1.399 54.966 56.400 -0.059 0.000 0.779 103 E CB 1.331 30.959 29.700 -0.120 0.000 1.172 103 E HN 0.440 nan 8.360 nan 0.000 0.409 104 W N 2.338 123.636 121.300 -0.003 0.000 2.576 104 W HA 0.692 5.352 4.660 -0.000 0.000 0.360 104 W C -0.946 175.542 176.519 -0.051 0.000 1.109 104 W CA -0.869 56.461 57.345 -0.026 0.000 1.237 104 W CB 0.787 30.226 29.460 -0.036 0.000 1.369 104 W HN 0.547 nan 8.180 nan 0.000 0.609 105 T N -0.481 114.209 114.554 0.228 0.000 2.923 105 T HA 0.712 5.062 4.350 -0.001 0.000 0.311 105 T C -1.536 173.173 174.700 0.014 0.000 1.183 105 T CA -0.819 61.291 62.100 0.018 0.000 1.020 105 T CB 2.016 70.819 68.868 -0.108 0.000 1.165 105 T HN 0.518 nan 8.240 nan 0.000 0.482 106 L N 2.297 123.475 121.223 -0.075 0.000 2.422 106 L HA 0.550 4.889 4.340 -0.001 0.000 0.264 106 L C -0.711 175.975 176.870 -0.307 0.000 0.984 106 L CA -0.953 53.808 54.840 -0.130 0.000 0.819 106 L CB 2.293 44.375 42.059 0.038 0.000 1.330 106 L HN 0.762 nan 8.230 nan 0.000 0.410 107 H N 1.602 120.696 119.070 0.040 0.000 2.685 107 H HA 0.495 5.051 4.556 -0.001 0.000 0.307 107 H C -0.545 174.814 175.328 0.053 0.000 1.017 107 H CA -0.134 55.952 56.048 0.063 0.000 1.237 107 H CB 2.011 31.812 29.762 0.065 0.000 1.409 107 H HN 0.538 nan 8.280 nan 0.000 0.488 108 T N 1.535 116.170 114.554 0.136 0.000 2.612 108 T HA 0.472 4.822 4.350 -0.001 0.000 0.296 108 T C -0.976 173.723 174.700 -0.002 0.000 1.148 108 T CA -0.368 61.802 62.100 0.117 0.000 1.077 108 T CB 1.113 70.061 68.868 0.133 0.000 1.591 108 T HN 0.343 nan 8.240 nan 0.000 0.479 109 V N 0.113 120.008 119.914 -0.033 0.000 2.960 109 V HA 0.740 4.860 4.120 -0.001 0.000 0.315 109 V C -0.355 175.637 176.094 -0.168 0.000 1.087 109 V CA -1.084 61.099 62.300 -0.196 0.000 0.982 109 V CB 1.578 33.164 31.823 -0.394 0.000 1.039 109 V HN 0.903 nan 8.190 nan 0.000 0.437 110 K N 3.967 124.232 120.400 -0.226 0.000 2.412 110 K HA 0.338 4.658 4.320 -0.001 0.000 0.284 110 K C -2.275 174.119 176.600 -0.344 0.000 1.046 110 K CA -1.461 54.609 56.287 -0.362 0.000 0.999 110 K CB 0.632 32.854 32.500 -0.463 0.000 0.941 110 K HN 0.693 nan 8.250 nan 0.000 0.474 111 P HA 0.038 nan 4.420 nan 0.000 0.271 111 P C -0.098 177.016 177.300 -0.310 0.000 1.218 111 P CA -0.303 62.600 63.100 -0.328 0.000 0.780 111 P CB 1.005 32.522 31.700 -0.305 0.000 0.901 112 G N 1.333 109.945 108.800 -0.314 0.000 2.621 112 G HA2 0.351 4.311 3.960 -0.001 0.000 0.271 112 G HA3 0.351 4.311 3.960 -0.001 0.000 0.271 112 G C -0.479 174.298 174.900 -0.205 0.000 1.236 112 G CA -0.603 44.355 45.100 -0.237 0.000 0.958 112 G HN 0.366 nan 8.290 nan 0.000 0.512 113 V N 0.258 120.094 119.914 -0.129 0.000 2.530 113 V HA 0.389 4.508 4.120 -0.001 0.000 0.282 113 V C 0.627 176.690 176.094 -0.051 0.000 1.048 113 V CA -0.291 61.974 62.300 -0.060 0.000 0.997 113 V CB 0.758 32.566 31.823 -0.026 0.000 0.987 113 V HN 0.721 nan 8.190 nan 0.000 0.477 114 V N 2.931 122.849 119.914 0.006 0.000 2.769 114 V HA 0.731 4.850 4.120 -0.001 0.000 0.312 114 V C -0.418 175.724 176.094 0.080 0.000 1.061 114 V CA -0.964 61.365 62.300 0.048 0.000 0.931 114 V CB 2.275 34.156 31.823 0.095 0.000 1.010 114 V HN 0.715 nan 8.190 nan 0.000 0.433 115 N N 3.143 121.882 118.700 0.064 0.000 2.508 115 N HA 0.395 5.134 4.740 -0.001 0.000 0.285 115 N C -0.230 175.309 175.510 0.048 0.000 1.144 115 N CA -0.345 52.733 53.050 0.048 0.000 0.978 115 N CB 1.157 39.663 38.487 0.031 0.000 1.180 115 N HN 1.048 nan 8.380 nan 0.000 0.484 116 N N -0.374 118.341 118.700 0.025 0.000 2.327 116 N HA 0.190 4.930 4.740 -0.001 0.000 0.257 116 N C 0.721 176.233 175.510 0.003 0.000 1.281 116 N CA -0.301 52.750 53.050 0.003 0.000 0.942 116 N CB -0.040 38.435 38.487 -0.020 0.000 1.199 116 N HN 0.428 nan 8.380 nan 0.000 0.532 117 A N -0.691 122.124 122.820 -0.009 0.000 1.972 117 A HA 0.052 4.372 4.320 -0.001 0.000 0.219 117 A C 1.994 179.577 177.584 -0.002 0.000 1.169 117 A CA 1.880 53.914 52.037 -0.005 0.000 0.635 117 A CB -1.340 17.652 19.000 -0.013 0.000 0.810 117 A HN 0.879 nan 8.150 nan 0.000 0.446 118 A N -2.003 120.815 122.820 -0.004 0.000 2.238 118 A HA 0.407 4.726 4.320 -0.001 0.000 0.208 118 A C 1.808 179.393 177.584 0.002 0.000 1.177 118 A CA 1.218 53.253 52.037 -0.002 0.000 0.804 118 A CB -0.823 18.174 19.000 -0.005 0.000 0.823 118 A HN 1.847 nan 8.150 nan 0.000 0.482 119 G N -1.725 107.078 108.800 0.005 0.000 2.176 119 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.253 119 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.253 119 G C 0.155 175.060 174.900 0.008 0.000 0.979 119 G CA 0.111 45.216 45.100 0.008 0.000 0.641 119 G HN 0.824 nan 8.290 nan 0.000 0.530 120 V N 1.996 121.914 119.914 0.007 0.000 2.546 120 V HA 0.497 4.617 4.120 -0.001 0.000 0.284 120 V C -1.562 174.542 176.094 0.016 0.000 1.050 120 V CA -1.602 60.703 62.300 0.008 0.000 0.981 120 V CB 1.450 33.274 31.823 0.002 0.000 0.990 120 V HN 0.148 nan 8.190 nan 0.000 0.474 121 P HA 0.308 nan 4.420 nan 0.000 0.275 121 P C -0.595 176.735 177.300 0.051 0.000 1.227 121 P CA -0.194 62.927 63.100 0.034 0.000 0.781 121 P CB 0.539 32.255 31.700 0.027 0.000 0.906 122 M N 1.816 121.467 119.600 0.084 0.000 2.423 122 M HA 0.516 4.996 4.480 -0.001 0.000 0.335 122 M C 0.507 176.926 176.300 0.200 0.000 1.177 122 M CA -0.850 54.527 55.300 0.128 0.000 1.038 122 M CB 1.756 34.436 32.600 0.132 0.000 1.641 122 M HN 0.328 nan 8.290 nan 0.000 0.455 123 A N 3.520 126.501 122.820 0.269 0.000 2.445 123 A HA 0.406 4.725 4.320 -0.001 0.000 0.242 123 A C -2.418 175.404 177.584 0.397 0.000 1.075 123 A CA -1.098 51.127 52.037 0.313 0.000 0.777 123 A CB -0.819 18.386 19.000 0.342 0.000 1.013 123 A HN 0.441 nan 8.150 nan 0.000 0.493 124 P HA 0.082 nan 4.420 nan 0.000 0.261 124 P C -0.526 176.893 177.300 0.199 0.000 1.173 124 P CA 1.119 64.296 63.100 0.129 0.000 0.760 124 P CB 0.165 31.886 31.700 0.034 0.000 0.783 125 H N 1.577 120.600 119.070 -0.079 0.000 3.042 125 H HA 0.498 5.054 4.556 -0.001 0.000 0.346 125 H C -1.496 173.699 175.328 -0.222 0.000 1.294 125 H CA -1.002 54.818 56.048 -0.379 0.000 1.141 125 H CB 0.670 29.902 29.762 -0.882 0.000 1.872 125 H HN 0.163 nan 8.280 nan 0.000 0.541 126 I N 2.368 122.781 120.570 -0.263 0.000 2.406 126 I HA 0.161 4.331 4.170 -0.001 0.000 0.290 126 I C -0.334 175.772 176.117 -0.018 0.000 0.999 126 I CA -0.833 60.377 61.300 -0.151 0.000 1.124 126 I CB 1.500 39.402 38.000 -0.164 0.000 1.289 126 I HN 0.383 nan 8.210 nan 0.000 0.441 127 N N 7.824 126.607 118.700 0.138 0.000 2.458 127 N HA 0.457 5.197 4.740 -0.001 0.000 0.270 127 N C -0.661 174.971 175.510 0.203 0.000 1.102 127 N CA -0.003 53.192 53.050 0.241 0.000 0.967 127 N CB 1.897 40.600 38.487 0.360 0.000 1.078 127 N HN 0.444 nan 8.380 nan 0.000 0.471 128 I N 0.847 121.537 120.570 0.199 0.000 2.509 128 I HA 0.214 4.384 4.170 -0.001 0.000 0.293 128 I C -0.083 176.154 176.117 0.200 0.000 1.020 128 I CA -0.578 60.802 61.300 0.133 0.000 1.088 128 I CB 1.836 39.878 38.000 0.070 0.000 1.267 128 I HN 0.219 nan 8.210 nan 0.000 0.430 129 S N 5.947 121.705 115.700 0.097 0.000 2.552 129 S HA 0.554 5.024 4.470 -0.001 0.000 0.314 129 S C -0.843 173.664 174.600 -0.155 0.000 1.099 129 S CA -0.441 57.748 58.200 -0.018 0.000 1.070 129 S CB 1.602 64.833 63.200 0.052 0.000 0.998 129 S HN 0.385 nan 8.310 nan 0.000 0.474 130 L N 4.624 125.678 121.223 -0.282 0.000 2.313 130 L HA 0.766 5.106 4.340 -0.001 0.000 0.283 130 L C -1.765 174.910 176.870 -0.325 0.000 1.013 130 L CA -0.120 54.600 54.840 -0.199 0.000 0.816 130 L CB 0.251 42.248 42.059 -0.102 0.000 1.236 130 L HN 0.515 nan 8.230 nan 0.000 0.419 131 F N 4.178 124.156 119.950 0.046 0.000 2.577 131 F HA 0.953 5.479 4.527 -0.001 0.000 0.318 131 F C 0.281 176.130 175.800 0.082 0.000 1.065 131 F CA -0.058 57.996 58.000 0.090 0.000 0.929 131 F CB 2.096 41.210 39.000 0.191 0.000 1.237 131 F HN 0.763 nan 8.300 nan 0.000 0.468 132 A N 1.396 124.354 122.820 0.229 0.000 2.481 132 A HA 0.477 4.796 4.320 -0.001 0.000 0.295 132 A C -1.302 176.311 177.584 0.050 0.000 0.986 132 A CA -1.086 51.023 52.037 0.120 0.000 0.617 132 A CB 0.824 19.888 19.000 0.106 0.000 1.364 132 A HN 0.820 nan 8.150 nan 0.000 0.452 133 R N 0.227 120.732 120.500 0.009 0.000 2.570 133 R HA 0.398 4.737 4.340 -0.001 0.000 0.277 133 R C 1.198 177.491 176.300 -0.012 0.000 1.039 133 R CA 1.845 57.928 56.100 -0.030 0.000 1.065 133 R CB 0.036 30.298 30.300 -0.063 0.000 0.964 133 R HN 2.544 nan 8.270 nan 0.000 0.428 134 G N 3.814 112.603 108.800 -0.019 0.000 2.217 134 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.246 134 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.246 134 G C 0.156 175.041 174.900 -0.025 0.000 0.990 134 G CA 0.191 45.281 45.100 -0.017 0.000 0.627 134 G HN 0.580 nan 8.290 nan 0.000 0.522 135 I N 2.086 122.643 120.570 -0.022 0.000 2.337 135 I HA 0.267 4.436 4.170 -0.001 0.000 0.285 135 I C 0.979 177.081 176.117 -0.024 0.000 1.041 135 I CA -0.959 60.314 61.300 -0.046 0.000 1.199 135 I CB 1.150 39.114 38.000 -0.059 0.000 1.370 135 I HN -0.050 nan 8.210 nan 0.000 0.470 136 N N 5.249 123.925 118.700 -0.040 0.000 2.188 136 N HA 0.033 4.773 4.740 -0.001 0.000 0.184 136 N C 0.324 175.828 175.510 -0.010 0.000 1.018 136 N CA 1.294 54.332 53.050 -0.021 0.000 0.858 136 N CB 0.605 39.074 38.487 -0.030 0.000 0.989 136 N HN 0.513 nan 8.380 nan 0.000 0.426 137 I N 1.667 122.199 120.570 -0.063 0.000 2.533 137 I HA 0.072 4.242 4.170 -0.001 0.000 0.290 137 I C -0.317 175.659 176.117 -0.233 0.000 1.056 137 I CA -0.931 60.312 61.300 -0.094 0.000 1.057 137 I CB 1.371 39.285 38.000 -0.143 0.000 1.240 137 I HN 0.153 nan 8.210 nan 0.000 0.423 138 H N 6.887 125.744 119.070 -0.354 0.000 3.016 138 H HA 0.104 4.660 4.556 -0.001 0.000 0.345 138 H C -1.327 173.606 175.328 -0.658 0.000 1.066 138 H CA -0.086 55.545 56.048 -0.695 0.000 1.390 138 H CB 0.336 29.228 29.762 -1.449 0.000 1.344 138 H HN 0.472 nan 8.280 nan 0.000 0.605 139 L N 3.962 124.823 121.223 -0.604 0.000 2.275 139 L HA 0.215 4.555 4.340 -0.001 0.000 0.288 139 L C 0.381 177.060 176.870 -0.318 0.000 1.046 139 L CA -0.533 53.971 54.840 -0.558 0.000 0.805 139 L CB 0.755 42.319 42.059 -0.826 0.000 1.193 139 L HN 0.563 nan 8.230 nan 0.000 0.426 140 H N 1.772 120.847 119.070 0.009 0.000 2.467 140 H HA 0.479 5.034 4.556 -0.001 0.000 0.326 140 H C -0.312 175.276 175.328 0.433 0.000 1.094 140 H CA -0.141 56.058 56.048 0.253 0.000 1.253 140 H CB 2.263 32.230 29.762 0.342 0.000 1.439 140 H HN 0.519 nan 8.280 nan 0.000 0.479 141 T N 2.215 117.107 114.554 0.563 0.000 2.754 141 T HA 0.504 4.853 4.350 -0.001 0.000 0.296 141 T C -0.942 174.030 174.700 0.453 0.000 1.205 141 T CA -0.752 61.609 62.100 0.436 0.000 1.009 141 T CB 1.966 71.021 68.868 0.312 0.000 1.368 141 T HN 0.610 nan 8.240 nan 0.000 0.509 142 R N 1.080 121.809 120.500 0.382 0.000 2.673 142 R HA 0.609 4.949 4.340 -0.001 0.000 0.281 142 R C -1.404 174.803 176.300 -0.154 0.000 0.991 142 R CA -0.790 55.402 56.100 0.153 0.000 0.896 142 R CB 2.051 32.471 30.300 0.200 0.000 1.201 142 R HN 0.520 nan 8.270 nan 0.000 0.457 143 L N 3.618 124.553 121.223 -0.479 0.000 2.305 143 L HA 0.505 4.845 4.340 -0.001 0.000 0.284 143 L C -1.452 174.916 176.870 -0.836 0.000 1.013 143 L CA -0.543 53.748 54.840 -0.915 0.000 0.819 143 L CB 0.587 41.992 42.059 -1.091 0.000 1.227 143 L HN 0.595 nan 8.230 nan 0.000 0.417 144 Y N 3.600 123.554 120.300 -0.576 0.000 2.602 144 Y HA 0.559 5.108 4.550 -0.001 0.000 0.330 144 Y C -0.609 174.913 175.900 -0.630 0.000 1.114 144 Y CA -0.404 57.444 58.100 -0.421 0.000 1.182 144 Y CB 1.678 40.083 38.460 -0.092 0.000 1.305 144 Y HN 0.350 nan 8.280 nan 0.000 0.502 145 F N 0.636 120.621 119.950 0.059 0.000 2.482 145 F HA 0.227 4.754 4.527 -0.000 0.000 0.331 145 F C 0.939 176.796 175.800 0.095 0.000 1.115 145 F CA -1.324 56.650 58.000 -0.042 0.000 0.955 145 F CB 1.082 39.919 39.000 -0.273 0.000 1.136 145 F HN 0.556 nan 8.300 nan 0.000 0.452 146 D N 0.481 121.074 120.400 0.321 0.000 2.218 146 D HA -0.223 4.417 4.640 -0.001 0.000 0.204 146 D C 1.020 177.449 176.300 0.216 0.000 0.976 146 D CA 1.457 55.599 54.000 0.236 0.000 0.853 146 D CB -0.545 40.381 40.800 0.210 0.000 0.939 146 D HN 0.604 nan 8.370 nan 0.000 0.481 147 D N -0.018 120.550 120.400 0.280 0.000 2.336 147 D HA -0.093 4.547 4.640 -0.001 0.000 0.229 147 D C 0.450 176.832 176.300 0.137 0.000 1.061 147 D CA 0.182 54.298 54.000 0.193 0.000 0.875 147 D CB -0.250 40.675 40.800 0.208 0.000 0.904 147 D HN 0.203 nan 8.370 nan 0.000 0.525 148 E N -0.082 120.211 120.200 0.155 0.000 2.789 148 E HA 0.298 4.648 4.350 -0.001 0.000 0.208 148 E C 1.359 178.017 176.600 0.096 0.000 0.988 148 E CA -0.118 56.353 56.400 0.118 0.000 1.092 148 E CB 0.879 30.670 29.700 0.152 0.000 1.066 148 E HN 0.289 nan 8.360 nan 0.000 0.465 149 A N 1.011 123.879 122.820 0.081 0.000 1.940 149 A HA -0.340 3.979 4.320 -0.001 0.000 0.221 149 A C 2.157 179.759 177.584 0.031 0.000 1.190 149 A CA 1.859 53.926 52.037 0.051 0.000 0.647 149 A CB -0.337 18.689 19.000 0.044 0.000 0.821 149 A HN 0.259 nan 8.150 nan 0.000 0.457 150 Q N -1.211 118.607 119.800 0.031 0.000 2.050 150 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 150 Q C 2.498 178.510 176.000 0.019 0.000 0.980 150 Q CA 1.603 57.418 55.803 0.020 0.000 0.840 150 Q CB -0.372 28.377 28.738 0.018 0.000 0.898 150 Q HN 0.718 nan 8.270 nan 0.000 0.424 151 A N 1.158 123.998 122.820 0.034 0.000 1.902 151 A HA -0.222 4.097 4.320 -0.001 0.000 0.217 151 A C 1.725 179.328 177.584 0.031 0.000 1.181 151 A CA 1.612 53.675 52.037 0.043 0.000 0.623 151 A CB -0.602 18.441 19.000 0.071 0.000 0.818 151 A HN 0.332 nan 8.150 nan 0.000 0.443 152 N N 0.806 119.519 118.700 0.022 0.000 2.094 152 N HA -0.157 4.583 4.740 -0.001 0.000 0.191 152 N C 1.768 177.227 175.510 -0.085 0.000 1.023 152 N CA 1.725 54.739 53.050 -0.061 0.000 0.857 152 N CB -0.667 37.782 38.487 -0.062 0.000 1.013 152 N HN 0.483 nan 8.380 nan 0.000 0.426 153 A N 0.876 123.671 122.820 -0.041 0.000 2.070 153 A HA -0.083 4.236 4.320 -0.001 0.000 0.220 153 A C 1.549 179.113 177.584 -0.033 0.000 1.159 153 A CA 1.220 53.235 52.037 -0.037 0.000 0.656 153 A CB -0.006 18.983 19.000 -0.018 0.000 0.800 153 A HN 0.149 nan 8.150 nan 0.000 0.453 154 K N -1.054 119.332 120.400 -0.024 0.000 2.373 154 K HA 0.154 4.474 4.320 -0.001 0.000 0.202 154 K C 0.078 176.668 176.600 -0.017 0.000 1.025 154 K CA -0.179 56.099 56.287 -0.015 0.000 1.115 154 K CB -1.111 31.388 32.500 -0.002 0.000 0.858 154 K HN 0.344 nan 8.250 nan 0.000 0.525 155 C N 5.183 124.461 119.300 -0.036 0.000 2.651 155 C HA 0.128 4.588 4.460 -0.001 0.000 0.410 155 C C -0.778 174.188 174.990 -0.040 0.000 1.372 155 C CA -1.520 57.480 59.018 -0.030 0.000 1.707 155 C CB 0.334 28.026 27.740 -0.079 0.000 2.501 155 C HN 0.297 nan 8.230 nan 0.000 0.598 156 P HA -0.081 nan 4.420 nan 0.000 0.222 156 P C 1.414 178.685 177.300 -0.048 0.000 1.147 156 P CA 1.282 64.364 63.100 -0.031 0.000 0.790 156 P CB 0.104 31.789 31.700 -0.026 0.000 0.780 157 V N -0.161 119.717 119.914 -0.061 0.000 2.331 157 V HA -0.131 3.988 4.120 -0.001 0.000 0.242 157 V C 2.559 178.633 176.094 -0.034 0.000 1.034 157 V CA 1.049 63.295 62.300 -0.090 0.000 1.027 157 V CB -1.204 30.512 31.823 -0.178 0.000 0.667 157 V HN -0.011 nan 8.190 nan 0.000 0.457 158 L N 0.952 122.135 121.223 -0.067 0.000 2.079 158 L HA -0.147 4.193 4.340 -0.001 0.000 0.210 158 L C 2.176 179.022 176.870 -0.041 0.000 1.081 158 L CA 1.779 56.558 54.840 -0.101 0.000 0.752 158 L CB -1.183 40.673 42.059 -0.338 0.000 0.896 158 L HN 0.367 nan 8.230 nan 0.000 0.433 159 N N -0.764 117.910 118.700 -0.044 0.000 2.381 159 N HA -0.114 4.626 4.740 -0.001 0.000 0.182 159 N C 1.834 177.344 175.510 0.000 0.000 1.025 159 N CA 0.881 53.917 53.050 -0.024 0.000 0.888 159 N CB -0.063 38.407 38.487 -0.028 0.000 0.965 159 N HN 0.387 nan 8.380 nan 0.000 0.438 160 L N 0.854 122.086 121.223 0.014 0.000 2.291 160 L HA 0.049 4.388 4.340 -0.001 0.000 0.214 160 L C 0.621 177.527 176.870 0.061 0.000 1.120 160 L CA 0.360 55.221 54.840 0.035 0.000 0.799 160 L CB -0.133 41.946 42.059 0.033 0.000 0.925 160 L HN 0.016 nan 8.230 nan 0.000 0.446 161 I N 0.424 121.038 120.570 0.073 0.000 2.421 161 I HA -0.077 4.093 4.170 -0.001 0.000 0.291 161 I C 1.503 177.638 176.117 0.031 0.000 1.089 161 I CA 0.166 61.507 61.300 0.069 0.000 1.354 161 I CB 0.745 38.788 38.000 0.073 0.000 1.413 161 I HN 0.173 nan 8.210 nan 0.000 0.513 162 E N 4.373 124.590 120.200 0.028 0.000 2.065 162 E HA -0.205 4.145 4.350 -0.001 0.000 0.201 162 E C 0.380 176.983 176.600 0.006 0.000 1.016 162 E CA 1.240 57.649 56.400 0.016 0.000 0.818 162 E CB 0.280 29.990 29.700 0.016 0.000 0.749 162 E HN 0.544 nan 8.360 nan 0.000 0.453 163 Q N -0.230 119.572 119.800 0.002 0.000 2.296 163 Q HA 0.127 4.466 4.340 -0.001 0.000 0.257 163 Q C -1.953 174.041 176.000 -0.010 0.000 0.942 163 Q CA -1.825 53.975 55.803 -0.005 0.000 0.939 163 Q CB 1.242 29.974 28.738 -0.008 0.000 1.198 163 Q HN 0.095 nan 8.270 nan 0.000 0.429 164 P HA -0.205 nan 4.420 nan 0.000 0.215 164 P C 0.754 178.043 177.300 -0.018 0.000 1.153 164 P CA 1.459 64.550 63.100 -0.015 0.000 0.853 164 P CB 0.447 32.139 31.700 -0.013 0.000 0.788 165 Q N -0.699 119.091 119.800 -0.017 0.000 2.234 165 Q HA -0.131 4.208 4.340 -0.001 0.000 0.206 165 Q C 2.130 178.114 176.000 -0.026 0.000 0.980 165 Q CA 1.308 57.100 55.803 -0.020 0.000 0.869 165 Q CB -0.655 28.071 28.738 -0.019 0.000 0.912 165 Q HN 0.297 nan 8.270 nan 0.000 0.436 166 R N 0.252 120.735 120.500 -0.029 0.000 2.115 166 R HA 0.027 4.367 4.340 -0.001 0.000 0.226 166 R C 2.155 178.431 176.300 -0.040 0.000 1.100 166 R CA 0.906 56.980 56.100 -0.043 0.000 0.980 166 R CB -0.123 30.150 30.300 -0.046 0.000 0.875 166 R HN 0.248 nan 8.270 nan 0.000 0.445 167 R N 0.919 121.403 120.500 -0.027 0.000 2.105 167 R HA -0.154 4.185 4.340 -0.001 0.000 0.239 167 R C 2.004 178.296 176.300 -0.014 0.000 1.135 167 R CA 1.468 57.553 56.100 -0.027 0.000 0.967 167 R CB -0.174 30.099 30.300 -0.045 0.000 0.861 167 R HN 0.361 nan 8.270 nan 0.000 0.442 168 E N -0.141 120.053 120.200 -0.009 0.000 2.118 168 E HA -0.189 4.161 4.350 -0.001 0.000 0.195 168 E C 2.009 178.631 176.600 0.036 0.000 0.992 168 E CA 1.761 58.168 56.400 0.012 0.000 0.804 168 E CB -0.172 29.529 29.700 0.002 0.000 0.741 168 E HN 0.474 nan 8.360 nan 0.000 0.458 169 T N -0.483 114.076 114.554 0.009 0.000 2.897 169 T HA -0.138 4.212 4.350 -0.001 0.000 0.271 169 T C 1.646 176.415 174.700 0.115 0.000 1.084 169 T CA 0.854 62.952 62.100 -0.004 0.000 1.123 169 T CB -0.192 68.621 68.868 -0.093 0.000 0.865 169 T HN 0.110 nan 8.240 nan 0.000 0.496 170 L N -0.138 121.188 121.223 0.171 0.000 2.592 170 L HA 0.447 4.787 4.340 -0.001 0.000 0.227 170 L C 0.317 177.383 176.870 0.326 0.000 1.127 170 L CA -0.071 54.967 54.840 0.329 0.000 0.884 170 L CB -0.091 42.133 42.059 0.276 0.000 1.065 170 L HN 0.292 nan 8.230 nan 0.000 0.457 171 I N 0.601 121.325 120.570 0.256 0.000 2.321 171 I HA 0.309 4.479 4.170 -0.001 0.000 0.291 171 I C 0.585 176.844 176.117 0.238 0.000 0.998 171 I CA -0.289 61.122 61.300 0.186 0.000 1.227 171 I CB 1.560 39.635 38.000 0.124 0.000 1.368 171 I HN -0.071 nan 8.210 nan 0.000 0.466 172 A N 5.105 128.018 122.820 0.154 0.000 2.388 172 A HA 0.650 4.970 4.320 -0.001 0.000 0.257 172 A C 0.302 178.074 177.584 0.314 0.000 1.095 172 A CA -0.509 51.678 52.037 0.251 0.000 0.791 172 A CB 0.277 19.333 19.000 0.093 0.000 1.029 172 A HN 0.717 nan 8.150 nan 0.000 0.489 173 K N 2.553 123.126 120.400 0.288 0.000 2.262 173 K HA 0.434 4.753 4.320 -0.001 0.000 0.282 173 K C 0.186 176.901 176.600 0.192 0.000 1.066 173 K CA -0.502 55.918 56.287 0.222 0.000 0.901 173 K CB 0.338 32.913 32.500 0.125 0.000 1.089 173 K HN 0.914 nan 8.250 nan 0.000 0.476 174 R N 1.512 122.094 120.500 0.138 0.000 2.489 174 R HA 0.350 4.690 4.340 -0.001 0.000 0.287 174 R C 0.164 176.362 176.300 -0.170 0.000 1.053 174 R CA 0.655 56.595 56.100 -0.266 0.000 1.036 174 R CB -0.314 29.843 30.300 -0.239 0.000 0.966 174 R HN 0.988 nan 8.270 nan 0.000 0.432 175 C N 0.770 119.930 119.300 -0.234 0.000 3.236 175 C HA 0.731 5.191 4.460 -0.001 0.000 0.376 175 C C -0.907 173.995 174.990 -0.147 0.000 2.349 175 C CA -0.967 57.972 59.018 -0.131 0.000 1.235 175 C CB 1.334 29.031 27.740 -0.072 0.000 2.754 175 C HN 0.896 nan 8.230 nan 0.000 0.443 176 E N -0.631 119.517 120.200 -0.087 0.000 2.331 176 E HA 0.714 5.063 4.350 -0.001 0.000 0.275 176 E C -2.029 174.549 176.600 -0.037 0.000 0.895 176 E CA -0.418 55.944 56.400 -0.064 0.000 0.753 176 E CB 2.364 32.035 29.700 -0.049 0.000 1.216 176 E HN 0.659 nan 8.360 nan 0.000 0.434 177 V N 4.614 124.516 119.914 -0.021 0.000 2.482 177 V HA 0.243 4.362 4.120 -0.001 0.000 0.295 177 V C -0.826 175.274 176.094 0.009 0.000 1.026 177 V CA -0.562 61.735 62.300 -0.005 0.000 0.856 177 V CB 1.715 33.536 31.823 -0.003 0.000 1.001 177 V HN 0.960 nan 8.190 nan 0.000 0.424 178 D N 4.456 124.861 120.400 0.007 0.000 2.689 178 D HA -0.192 4.448 4.640 -0.001 0.000 0.237 178 D C 1.269 177.574 176.300 0.008 0.000 1.148 178 D CA 1.387 55.393 54.000 0.011 0.000 0.656 178 D CB -0.746 40.067 40.800 0.022 0.000 1.050 178 D HN 1.418 nan 8.370 nan 0.000 0.426 179 G N 0.304 109.104 108.800 -0.000 0.000 2.187 179 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.261 179 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.261 179 G C 0.266 175.166 174.900 -0.001 0.000 1.000 179 G CA 1.075 46.173 45.100 -0.004 0.000 0.718 179 G HN 0.601 nan 8.290 nan 0.000 0.519 180 K N 0.522 120.925 120.400 0.005 0.000 2.207 180 K HA 0.537 4.857 4.320 -0.001 0.000 0.255 180 K C 0.263 176.859 176.600 -0.006 0.000 0.941 180 K CA -0.447 55.850 56.287 0.016 0.000 0.825 180 K CB 0.836 33.365 32.500 0.048 0.000 1.119 180 K HN 0.025 nan 8.250 nan 0.000 0.430 181 T N 2.151 116.700 114.554 -0.008 0.000 2.853 181 T HA 0.305 4.654 4.350 -0.001 0.000 0.298 181 T C -0.331 174.337 174.700 -0.053 0.000 0.978 181 T CA -0.235 61.824 62.100 -0.068 0.000 1.152 181 T CB 0.803 69.646 68.868 -0.041 0.000 0.914 181 T HN 0.610 nan 8.240 nan 0.000 0.539 182 A N 3.301 126.031 122.820 -0.151 0.000 2.469 182 A HA 0.806 5.126 4.320 -0.001 0.000 0.299 182 A C -1.729 175.718 177.584 -0.228 0.000 1.098 182 A CA -0.904 51.091 52.037 -0.070 0.000 0.737 182 A CB 1.347 20.323 19.000 -0.040 0.000 1.312 182 A HN 0.750 nan 8.150 nan 0.000 0.414 183 Y N -0.070 120.273 120.300 0.072 0.000 2.421 183 Y HA 0.601 5.150 4.550 -0.000 0.000 0.339 183 Y C 0.212 176.141 175.900 0.047 0.000 0.996 183 Y CA -0.487 57.674 58.100 0.101 0.000 1.046 183 Y CB 1.996 40.571 38.460 0.191 0.000 1.226 183 Y HN 0.799 nan 8.280 nan 0.000 0.445 184 R N 3.247 123.862 120.500 0.192 0.000 2.265 184 R HA 0.546 4.886 4.340 -0.001 0.000 0.319 184 R C -1.969 174.464 176.300 0.222 0.000 1.006 184 R CA -0.428 55.730 56.100 0.097 0.000 0.880 184 R CB 0.553 30.870 30.300 0.028 0.000 1.077 184 R HN 0.650 nan 8.270 nan 0.000 0.454 185 F N 4.589 124.537 119.950 -0.003 0.000 2.646 185 F HA 0.335 4.861 4.527 -0.001 0.000 0.364 185 F C -1.270 174.629 175.800 0.166 0.000 1.137 185 F CA -1.007 57.058 58.000 0.108 0.000 1.085 185 F CB 1.018 40.134 39.000 0.193 0.000 1.331 185 F HN 0.534 nan 8.300 nan 0.000 0.472 186 D N 6.017 126.264 120.400 -0.256 0.000 2.210 186 D HA 0.426 5.066 4.640 -0.001 0.000 0.249 186 D C -0.091 175.982 176.300 -0.379 0.000 1.078 186 D CA 0.246 54.152 54.000 -0.157 0.000 0.875 186 D CB 2.074 42.891 40.800 0.028 0.000 1.175 186 D HN 0.396 nan 8.370 nan 0.000 0.440 187 I N 2.095 122.605 120.570 -0.101 0.000 2.441 187 I HA 0.341 4.511 4.170 -0.001 0.000 0.295 187 I C 0.294 176.482 176.117 0.118 0.000 0.994 187 I CA -0.741 60.517 61.300 -0.071 0.000 1.144 187 I CB 1.362 39.394 38.000 0.053 0.000 1.314 187 I HN -0.033 nan 8.210 nan 0.000 0.445 188 R N 6.401 126.943 120.500 0.069 0.000 2.358 188 R HA 0.425 4.765 4.340 -0.001 0.000 0.309 188 R C 0.529 176.939 176.300 0.183 0.000 1.026 188 R CA -0.506 55.665 56.100 0.119 0.000 0.909 188 R CB 1.424 31.726 30.300 0.004 0.000 1.153 188 R HN 0.681 nan 8.270 nan 0.000 0.515 189 I N 0.688 121.408 120.570 0.250 0.000 2.286 189 I HA -0.244 3.926 4.170 -0.001 0.000 0.248 189 I C 1.005 177.265 176.117 0.239 0.000 1.115 189 I CA 1.619 63.096 61.300 0.294 0.000 1.392 189 I CB 0.122 38.195 38.000 0.122 0.000 1.065 189 I HN 0.497 nan 8.210 nan 0.000 0.418 190 Q N -0.733 119.149 119.800 0.137 0.000 2.391 190 Q HA 0.454 4.794 4.340 -0.001 0.000 0.279 190 Q C -0.302 175.720 176.000 0.037 0.000 1.028 190 Q CA 0.087 55.940 55.803 0.082 0.000 0.836 190 Q CB 2.138 30.910 28.738 0.057 0.000 1.414 190 Q HN 0.292 nan 8.270 nan 0.000 0.397 191 G N 2.032 110.843 108.800 0.017 0.000 2.542 191 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.235 191 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.235 191 G C -1.222 173.662 174.900 -0.026 0.000 1.286 191 G CA -0.026 45.069 45.100 -0.009 0.000 0.904 191 G HN 0.797 nan 8.290 nan 0.000 0.577 192 E N 0.783 120.957 120.200 -0.042 0.000 2.868 192 E HA 0.382 4.732 4.350 -0.001 0.000 0.246 192 E C 1.256 177.814 176.600 -0.070 0.000 0.962 192 E CA 1.209 57.575 56.400 -0.055 0.000 0.955 192 E CB -0.518 29.141 29.700 -0.068 0.000 0.903 192 E HN 2.560 nan 8.360 nan 0.000 0.524 193 G N 2.145 110.905 108.800 -0.066 0.000 2.160 193 G HA2 -0.433 3.526 3.960 -0.001 0.000 0.251 193 G HA3 -0.433 3.526 3.960 -0.001 0.000 0.251 193 G C 0.079 174.926 174.900 -0.088 0.000 1.008 193 G CA 0.138 45.190 45.100 -0.079 0.000 0.724 193 G HN 0.782 nan 8.290 nan 0.000 0.514 194 E N 1.125 121.283 120.200 -0.071 0.000 2.585 194 E HA 0.224 4.574 4.350 -0.001 0.000 0.252 194 E C 0.741 177.232 176.600 -0.182 0.000 0.981 194 E CA 0.517 56.873 56.400 -0.072 0.000 0.943 194 E CB 0.188 29.878 29.700 -0.017 0.000 0.923 194 E HN 0.278 nan 8.360 nan 0.000 0.486 195 T N 3.282 117.651 114.554 -0.309 0.000 2.926 195 T HA 0.073 4.422 4.350 -0.001 0.000 0.307 195 T C -0.016 174.159 174.700 -0.875 0.000 1.059 195 T CA -0.665 61.105 62.100 -0.549 0.000 1.122 195 T CB 1.009 69.485 68.868 -0.654 0.000 0.972 195 T HN 0.277 nan 8.240 nan 0.000 0.545 196 V N 3.815 123.335 119.914 -0.656 0.000 2.555 196 V HA 0.285 4.404 4.120 -0.001 0.000 0.286 196 V C -0.387 175.153 176.094 -0.924 0.000 1.044 196 V CA 0.085 62.011 62.300 -0.623 0.000 1.026 196 V CB -0.255 31.305 31.823 -0.439 0.000 0.981 196 V HN 0.624 nan 8.190 nan 0.000 0.480 197 F N 4.488 124.222 119.950 -0.359 0.000 2.532 197 F HA 0.724 5.251 4.527 -0.000 0.000 0.321 197 F C -0.237 175.393 175.800 -0.284 0.000 1.089 197 F CA -0.929 56.894 58.000 -0.295 0.000 0.926 197 F CB 1.406 40.334 39.000 -0.121 0.000 1.168 197 F HN 0.253 nan 8.300 nan 0.000 0.459 198 F N 0.321 120.469 119.950 0.331 0.000 2.541 198 F HA 0.539 5.066 4.527 -0.001 0.000 0.331 198 F C -0.307 175.586 175.800 0.154 0.000 1.057 198 F CA -1.038 57.115 58.000 0.255 0.000 0.975 198 F CB 1.188 40.387 39.000 0.331 0.000 1.246 198 F HN 0.268 nan 8.300 nan 0.000 0.484 199 D N 0.647 121.253 120.400 0.343 0.000 2.787 199 D HA 0.595 5.235 4.640 -0.001 0.000 0.246 199 D C -1.229 175.134 176.300 0.105 0.000 1.150 199 D CA -0.230 53.800 54.000 0.050 0.000 0.864 199 D CB 1.345 42.172 40.800 0.045 0.000 1.481 199 D HN 0.317 nan 8.370 nan 0.000 0.509 200 F N 0.000 119.922 119.950 -0.046 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.952 58.000 -0.080 0.000 1.383 200 F CB 0.000 38.918 39.000 -0.136 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574