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 3pch_1_E 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 0.000 177.302 177.300 0.003 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.004 0.000 0.726 2 I N 1.582 122.154 120.570 0.004 0.000 2.533 2 I HA 0.161 4.330 4.170 -0.000 0.000 0.284 2 I C 0.421 176.540 176.117 0.004 0.000 1.109 2 I CA 0.181 61.483 61.300 0.004 0.000 1.412 2 I CB 0.043 38.045 38.000 0.004 0.000 1.396 2 I HN 0.291 nan 8.210 nan 0.000 0.543 3 E N 6.305 126.507 120.200 0.003 0.000 2.187 3 E HA 0.446 4.796 4.350 -0.000 0.000 0.268 3 E C -0.598 176.004 176.600 0.003 0.000 0.896 3 E CA -0.979 55.423 56.400 0.003 0.000 0.766 3 E CB 2.591 32.293 29.700 0.002 0.000 1.142 3 E HN 0.211 nan 8.360 nan 0.000 0.408 4 L N 1.493 122.718 121.223 0.004 0.000 2.472 4 L HA 0.358 4.697 4.340 -0.000 0.000 0.256 4 L C 0.446 177.318 176.870 0.003 0.000 1.111 4 L CA -0.630 54.212 54.840 0.003 0.000 0.800 4 L CB 0.239 42.300 42.059 0.005 0.000 1.286 4 L HN 0.459 nan 8.230 nan 0.000 0.479 5 L N 1.941 123.165 121.223 0.002 0.000 2.461 5 L HA 0.195 4.535 4.340 -0.000 0.000 0.272 5 L C -1.821 175.051 176.870 0.003 0.000 1.197 5 L CA -1.572 53.269 54.840 0.002 0.000 0.836 5 L CB -0.007 42.053 42.059 0.001 0.000 1.105 5 L HN 0.484 nan 8.230 nan 0.000 0.477 6 P HA 0.102 nan 4.420 nan 0.000 0.279 6 P C -0.614 176.688 177.300 0.004 0.000 1.239 6 P CA -0.504 62.598 63.100 0.003 0.000 0.789 6 P CB 0.626 32.327 31.700 0.002 0.000 0.933 7 E N 1.460 121.664 120.200 0.007 0.000 2.415 7 E HA 0.047 4.397 4.350 -0.000 0.000 0.262 7 E C -0.473 176.132 176.600 0.009 0.000 1.038 7 E CA -0.128 56.278 56.400 0.010 0.000 0.921 7 E CB 0.365 30.074 29.700 0.015 0.000 0.950 7 E HN 0.347 nan 8.360 nan 0.000 0.438 8 T N 5.764 120.324 114.554 0.010 0.000 2.928 8 T HA 0.131 4.480 4.350 -0.000 0.000 0.305 8 T C -2.213 172.496 174.700 0.015 0.000 1.035 8 T CA -0.853 61.252 62.100 0.008 0.000 1.145 8 T CB 0.578 69.449 68.868 0.005 0.000 0.963 8 T HN 0.412 nan 8.240 nan 0.000 0.545 9 P HA 0.245 nan 4.420 nan 0.000 0.276 9 P C -0.270 177.044 177.300 0.023 0.000 1.230 9 P CA -0.383 62.725 63.100 0.013 0.000 0.776 9 P CB 0.620 32.324 31.700 0.006 0.000 0.888 10 S N 2.452 118.172 115.700 0.033 0.000 2.593 10 S HA 0.205 4.675 4.470 -0.000 0.000 0.269 10 S C -0.493 174.129 174.600 0.037 0.000 1.334 10 S CA -0.237 57.997 58.200 0.056 0.000 1.015 10 S CB -0.073 63.175 63.200 0.080 0.000 0.912 10 S HN 0.312 nan 8.310 nan 0.000 0.541 11 Q N 1.146 120.973 119.800 0.046 0.000 2.416 11 Q HA 0.243 4.583 4.340 -0.000 0.000 0.281 11 Q C -0.594 175.433 176.000 0.045 0.000 1.067 11 Q CA -0.621 55.199 55.803 0.028 0.000 0.809 11 Q CB 1.635 30.378 28.738 0.009 0.000 1.418 11 Q HN 0.783 nan 8.270 nan 0.000 0.411 12 T N -0.034 114.538 114.554 0.029 0.000 2.932 12 T HA 0.177 4.526 4.350 -0.000 0.000 0.312 12 T C 1.182 175.895 174.700 0.022 0.000 1.071 12 T CA 0.777 62.900 62.100 0.037 0.000 1.128 12 T CB 0.541 69.412 68.868 0.005 0.000 0.984 12 T HN 0.637 nan 8.240 nan 0.000 0.549 13 A N 3.683 126.528 122.820 0.043 0.000 2.067 13 A HA 0.454 4.773 4.320 -0.000 0.000 0.219 13 A C 1.489 179.030 177.584 -0.072 0.000 1.158 13 A CA 1.035 53.053 52.037 -0.032 0.000 0.661 13 A CB -1.431 17.543 19.000 -0.043 0.000 0.801 13 A HN 2.016 nan 8.150 nan 0.000 0.452 14 G N -1.350 107.410 108.800 -0.066 0.000 2.829 14 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.628 14 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.628 14 G C -1.244 173.530 174.900 -0.210 0.000 1.412 14 G CA -0.164 44.859 45.100 -0.128 0.000 0.864 14 G HN 0.218 nan 8.290 nan 0.000 0.544 15 P HA -0.008 nan 4.420 nan 0.000 0.226 15 P C 0.553 177.537 177.300 -0.526 0.000 1.153 15 P CA 1.445 64.231 63.100 -0.524 0.000 0.777 15 P CB -0.000 31.222 31.700 -0.796 0.000 0.794 16 Y N -1.404 118.852 120.300 -0.073 0.000 2.658 16 Y HA 0.177 4.726 4.550 -0.001 0.000 0.276 16 Y C 2.191 178.026 175.900 -0.110 0.000 1.167 16 Y CA -0.880 57.186 58.100 -0.056 0.000 1.230 16 Y CB -1.031 37.407 38.460 -0.037 0.000 1.144 16 Y HN -0.245 nan 8.280 nan 0.000 0.529 17 V N 0.256 120.080 119.914 -0.151 0.000 2.453 17 V HA -0.380 3.740 4.120 -0.000 0.000 0.252 17 V C 1.875 177.820 176.094 -0.249 0.000 1.068 17 V CA 2.445 64.579 62.300 -0.277 0.000 1.070 17 V CB -0.260 31.323 31.823 -0.400 0.000 0.664 17 V HN 0.594 nan 8.190 nan 0.000 0.461 18 H N 0.269 119.369 119.070 0.050 0.000 2.387 18 H HA -0.161 4.395 4.556 -0.000 0.000 0.299 18 H C 2.298 177.636 175.328 0.015 0.000 1.099 18 H CA 2.198 58.293 56.048 0.079 0.000 1.315 18 H CB -0.363 29.541 29.762 0.238 0.000 1.380 18 H HN 0.652 nan 8.280 nan 0.000 0.513 19 I N -0.841 119.807 120.570 0.129 0.000 2.335 19 I HA -0.127 4.042 4.170 -0.000 0.000 0.251 19 I C 2.257 178.366 176.117 -0.014 0.000 1.129 19 I CA 2.029 63.359 61.300 0.050 0.000 1.402 19 I CB -0.375 37.645 38.000 0.033 0.000 1.069 19 I HN 0.232 nan 8.210 nan 0.000 0.424 20 G N 1.258 110.023 108.800 -0.059 0.000 2.545 20 G HA2 0.196 4.156 3.960 -0.000 0.000 0.212 20 G HA3 0.196 4.156 3.960 -0.000 0.000 0.212 20 G C 1.468 176.296 174.900 -0.120 0.000 1.144 20 G CA 0.226 45.267 45.100 -0.097 0.000 0.813 20 G HN 0.442 nan 8.290 nan 0.000 0.531 21 L N -0.455 120.664 121.223 -0.172 0.000 2.966 21 L HA 0.540 4.879 4.340 -0.000 0.000 0.262 21 L C 0.798 177.712 176.870 0.074 0.000 1.165 21 L CA 0.152 54.899 54.840 -0.154 0.000 0.978 21 L CB 0.955 42.635 42.059 -0.632 0.000 1.337 21 L HN 0.168 nan 8.230 nan 0.000 0.563 22 A N -0.122 122.732 122.820 0.058 0.000 3.422 22 A HA 0.423 4.742 4.320 -0.000 0.000 0.271 22 A C 0.438 177.952 177.584 -0.117 0.000 1.104 22 A CA -0.326 51.699 52.037 -0.021 0.000 0.899 22 A CB 0.070 19.324 19.000 0.423 0.000 1.309 22 A HN 0.057 nan 8.150 nan 0.000 0.580 23 L N 0.370 121.494 121.223 -0.165 0.000 1.971 23 L HA -0.202 4.138 4.340 -0.000 0.000 0.215 23 L C 2.399 179.179 176.870 -0.149 0.000 1.072 23 L CA 2.586 57.356 54.840 -0.117 0.000 0.758 23 L CB -0.626 41.370 42.059 -0.104 0.000 0.889 23 L HN 0.783 nan 8.230 nan 0.000 0.433 24 E N -0.780 119.255 120.200 -0.275 0.000 2.065 24 E HA -0.323 4.027 4.350 -0.000 0.000 0.201 24 E C 2.226 178.712 176.600 -0.190 0.000 1.016 24 E CA 1.430 57.683 56.400 -0.246 0.000 0.818 24 E CB -0.178 29.310 29.700 -0.353 0.000 0.749 24 E HN 0.500 nan 8.360 nan 0.000 0.453 25 A N 0.943 123.607 122.820 -0.260 0.000 1.883 25 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 25 A C 2.321 179.858 177.584 -0.079 0.000 1.186 25 A CA 1.939 53.814 52.037 -0.269 0.000 0.624 25 A CB -0.761 17.981 19.000 -0.429 0.000 0.822 25 A HN 0.379 nan 8.150 nan 0.000 0.444 26 A N -1.540 121.317 122.820 0.063 0.000 2.216 26 A HA 0.355 4.675 4.320 -0.000 0.000 0.214 26 A C 1.790 179.453 177.584 0.132 0.000 1.160 26 A CA 1.340 53.502 52.037 0.208 0.000 0.725 26 A CB -1.239 17.862 19.000 0.169 0.000 0.784 26 A HN 2.086 nan 8.150 nan 0.000 0.472 27 G N -0.604 108.230 108.800 0.056 0.000 2.256 27 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.272 27 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.272 27 G C -0.442 174.465 174.900 0.012 0.000 1.076 27 G CA 0.255 45.374 45.100 0.032 0.000 0.882 27 G HN 0.531 nan 8.290 nan 0.000 0.497 28 N N -0.074 118.621 118.700 -0.008 0.000 2.312 28 N HA 0.655 5.395 4.740 -0.000 0.000 0.296 28 N C -2.660 172.829 175.510 -0.035 0.000 1.193 28 N CA -1.746 51.294 53.050 -0.017 0.000 0.773 28 N CB 1.864 40.343 38.487 -0.014 0.000 1.435 28 N HN 0.031 nan 8.380 nan 0.000 0.484 29 P HA 0.050 nan 4.420 nan 0.000 0.267 29 P C -0.033 177.242 177.300 -0.042 0.000 1.205 29 P CA 0.021 63.101 63.100 -0.032 0.000 0.765 29 P CB -0.081 31.605 31.700 -0.023 0.000 0.828 30 T N 1.476 116.000 114.554 -0.049 0.000 2.847 30 T HA 0.482 4.832 4.350 -0.000 0.000 0.279 30 T C 0.499 175.180 174.700 -0.031 0.000 0.984 30 T CA -0.782 61.285 62.100 -0.056 0.000 0.988 30 T CB 1.198 70.018 68.868 -0.080 0.000 1.040 30 T HN 0.253 nan 8.240 nan 0.000 0.528 31 R N 0.095 120.581 120.500 -0.023 0.000 2.549 31 R HA 0.316 4.656 4.340 -0.000 0.000 0.259 31 R C 1.249 177.552 176.300 0.005 0.000 1.095 31 R CA -0.860 55.236 56.100 -0.007 0.000 1.148 31 R CB 0.315 30.613 30.300 -0.003 0.000 1.181 31 R HN 0.700 nan 8.270 nan 0.000 0.571 32 D N 0.943 121.350 120.400 0.013 0.000 2.116 32 D HA -0.157 4.483 4.640 -0.000 0.000 0.193 32 D C -0.130 176.193 176.300 0.039 0.000 0.998 32 D CA 1.746 55.760 54.000 0.022 0.000 0.836 32 D CB 0.372 41.186 40.800 0.022 0.000 0.951 32 D HN 0.344 nan 8.370 nan 0.000 0.449 33 Q N 0.532 120.361 119.800 0.049 0.000 2.325 33 Q HA 0.279 4.619 4.340 -0.000 0.000 0.270 33 Q C -0.876 175.180 176.000 0.092 0.000 1.020 33 Q CA -0.518 55.335 55.803 0.084 0.000 0.785 33 Q CB 2.284 31.079 28.738 0.096 0.000 1.259 33 Q HN -0.014 nan 8.270 nan 0.000 0.452 34 E N 2.438 122.713 120.200 0.125 0.000 2.288 34 E HA 0.446 4.795 4.350 -0.000 0.000 0.268 34 E C -0.698 176.055 176.600 0.255 0.000 0.885 34 E CA -0.778 55.705 56.400 0.137 0.000 0.767 34 E CB 2.308 32.047 29.700 0.065 0.000 1.220 34 E HN 0.535 nan 8.360 nan 0.000 0.427 35 I N 2.266 122.996 120.570 0.266 0.000 2.312 35 I HA 0.303 4.472 4.170 -0.000 0.000 0.291 35 I C 0.252 176.691 176.117 0.537 0.000 1.031 35 I CA -0.262 61.243 61.300 0.342 0.000 1.293 35 I CB 0.758 38.861 38.000 0.172 0.000 1.403 35 I HN 0.290 nan 8.210 nan 0.000 0.484 36 W N 5.732 127.146 121.300 0.189 0.000 4.015 36 W HA 0.170 4.830 4.660 -0.001 0.000 0.390 36 W C 0.227 176.809 176.519 0.106 0.000 1.178 36 W CA -0.498 56.926 57.345 0.133 0.000 0.972 36 W CB 1.208 30.743 29.460 0.126 0.000 1.819 36 W HN 0.523 nan 8.180 nan 0.000 0.630 37 N N 1.733 120.073 118.700 -0.599 0.000 2.362 37 N HA 0.017 4.757 4.740 -0.000 0.000 0.204 37 N C -0.269 175.227 175.510 -0.023 0.000 1.166 37 N CA 0.184 52.971 53.050 -0.439 0.000 0.831 37 N CB -0.140 37.920 38.487 -0.710 0.000 1.008 37 N HN 0.220 nan 8.380 nan 0.000 0.472 38 R N 0.426 120.970 120.500 0.074 0.000 2.396 38 R HA 0.299 4.639 4.340 -0.000 0.000 0.292 38 R C 0.132 176.476 176.300 0.072 0.000 1.240 38 R CA -0.433 55.744 56.100 0.129 0.000 1.270 38 R CB 0.203 30.567 30.300 0.106 0.000 1.108 38 R HN -0.006 nan 8.270 nan 0.000 0.573 39 L N 1.697 122.940 121.223 0.033 0.000 2.156 39 L HA 0.150 4.489 4.340 -0.000 0.000 0.208 39 L C 0.838 177.645 176.870 -0.105 0.000 1.095 39 L CA 1.320 56.086 54.840 -0.124 0.000 0.770 39 L CB -0.100 41.853 42.059 -0.177 0.000 0.914 39 L HN 0.503 nan 8.230 nan 0.000 0.439 40 A N -0.826 122.065 122.820 0.118 0.000 2.342 40 A HA 0.556 4.876 4.320 -0.000 0.000 0.323 40 A C -0.224 177.480 177.584 0.200 0.000 1.125 40 A CA -0.629 51.535 52.037 0.213 0.000 0.785 40 A CB 0.703 19.790 19.000 0.144 0.000 1.221 40 A HN 0.031 nan 8.150 nan 0.000 0.463 41 K N 2.555 123.075 120.400 0.200 0.000 2.118 41 K HA 0.347 4.667 4.320 -0.000 0.000 0.267 41 K C -1.827 174.919 176.600 0.243 0.000 0.991 41 K CA -1.916 54.468 56.287 0.162 0.000 0.916 41 K CB 1.233 33.794 32.500 0.103 0.000 1.041 41 K HN 0.302 nan 8.250 nan 0.000 0.455 42 P HA -0.279 nan 4.420 nan 0.000 0.219 42 P C 0.300 177.567 177.300 -0.056 0.000 1.158 42 P CA 1.592 64.683 63.100 -0.014 0.000 0.895 42 P CB 0.062 31.743 31.700 -0.033 0.000 0.792 43 D N -1.645 118.780 120.400 0.040 0.000 2.323 43 D HA 0.087 4.727 4.640 -0.000 0.000 0.239 43 D C 0.200 176.568 176.300 0.113 0.000 1.129 43 D CA -0.117 53.908 54.000 0.043 0.000 0.865 43 D CB -0.211 40.605 40.800 0.027 0.000 0.913 43 D HN 0.057 nan 8.370 nan 0.000 0.517 44 A N 2.257 125.223 122.820 0.242 0.000 2.328 44 A HA 0.439 4.759 4.320 -0.000 0.000 0.284 44 A C -2.197 175.527 177.584 0.233 0.000 1.160 44 A CA -1.320 50.845 52.037 0.213 0.000 0.818 44 A CB 0.491 19.613 19.000 0.203 0.000 1.087 44 A HN 0.073 nan 8.150 nan 0.000 0.504 45 P HA 0.421 nan 4.420 nan 0.000 0.269 45 P C 0.512 177.762 177.300 -0.083 0.000 1.215 45 P CA 1.181 64.283 63.100 0.003 0.000 0.780 45 P CB 0.768 32.438 31.700 -0.049 0.000 0.898 46 G N 0.623 109.384 108.800 -0.064 0.000 2.525 46 G HA2 -0.115 3.844 3.960 -0.000 0.000 0.685 46 G HA3 -0.115 3.844 3.960 -0.000 0.000 0.685 46 G C -1.174 173.706 174.900 -0.033 0.000 1.290 46 G CA -0.731 44.291 45.100 -0.131 0.000 0.915 46 G HN 0.676 nan 8.290 nan 0.000 0.548 47 E N 0.555 120.704 120.200 -0.084 0.000 2.052 47 E HA 0.228 4.577 4.350 -0.000 0.000 0.283 47 E C 0.172 176.771 176.600 -0.000 0.000 1.071 47 E CA -0.486 55.912 56.400 -0.004 0.000 0.851 47 E CB -0.043 29.631 29.700 -0.044 0.000 1.066 47 E HN 0.483 nan 8.360 nan 0.000 0.396 48 H N 5.218 124.279 119.070 -0.015 0.000 2.886 48 H HA 0.144 4.700 4.556 -0.000 0.000 0.329 48 H C 0.461 175.821 175.328 0.054 0.000 1.044 48 H CA 0.416 56.481 56.048 0.028 0.000 1.456 48 H CB 0.455 30.244 29.762 0.046 0.000 1.464 48 H HN 0.496 nan 8.280 nan 0.000 0.573 49 I N 0.668 121.320 120.570 0.136 0.000 3.074 49 I HA 0.413 4.583 4.170 -0.000 0.000 0.310 49 I C -1.571 174.630 176.117 0.140 0.000 1.153 49 I CA -1.396 60.003 61.300 0.164 0.000 0.993 49 I CB 2.366 40.515 38.000 0.249 0.000 1.237 49 I HN 0.248 nan 8.210 nan 0.000 0.443 50 L N 4.117 125.410 121.223 0.116 0.000 2.313 50 L HA 0.632 4.971 4.340 -0.000 0.000 0.283 50 L C -1.405 175.501 176.870 0.060 0.000 1.013 50 L CA -0.332 54.510 54.840 0.003 0.000 0.816 50 L CB 1.448 43.495 42.059 -0.020 0.000 1.236 50 L HN 0.598 nan 8.230 nan 0.000 0.419 51 L N 6.417 127.647 121.223 0.013 0.000 2.325 51 L HA 0.665 5.005 4.340 -0.000 0.000 0.278 51 L C -0.788 175.975 176.870 -0.178 0.000 1.023 51 L CA -0.916 53.974 54.840 0.083 0.000 0.811 51 L CB 1.796 44.017 42.059 0.269 0.000 1.249 51 L HN 0.591 nan 8.230 nan 0.000 0.431 52 L N 0.801 121.780 121.223 -0.407 0.000 2.582 52 L HA 1.013 5.353 4.340 -0.000 0.000 0.257 52 L C -0.881 175.399 176.870 -0.983 0.000 0.974 52 L CA -0.205 54.143 54.840 -0.820 0.000 0.851 52 L CB 1.424 43.235 42.059 -0.414 0.000 1.424 52 L HN 0.670 nan 8.230 nan 0.000 0.412 53 G N 1.214 109.200 108.800 -1.357 0.000 2.441 53 G HA2 0.497 4.457 3.960 -0.000 0.000 0.294 53 G HA3 0.497 4.457 3.960 -0.000 0.000 0.294 53 G C -2.124 172.441 174.900 -0.558 0.000 1.393 53 G CA -0.572 44.076 45.100 -0.754 0.000 0.796 53 G HN 0.799 nan 8.290 nan 0.000 0.494 54 Q N -1.304 118.428 119.800 -0.114 0.000 2.433 54 Q HA 0.705 5.045 4.340 -0.000 0.000 0.279 54 Q C -1.136 174.878 176.000 0.023 0.000 1.105 54 Q CA -1.025 54.735 55.803 -0.073 0.000 0.815 54 Q CB 3.257 31.882 28.738 -0.189 0.000 1.403 54 Q HN 0.391 nan 8.270 nan 0.000 0.435 55 V N 1.772 121.617 119.914 -0.116 0.000 2.487 55 V HA 0.424 4.543 4.120 -0.000 0.000 0.298 55 V C -1.396 174.535 176.094 -0.272 0.000 1.028 55 V CA -0.758 61.523 62.300 -0.031 0.000 0.860 55 V CB 0.686 32.566 31.823 0.095 0.000 0.991 55 V HN 0.605 nan 8.190 nan 0.000 0.427 56 Y N 2.458 122.802 120.300 0.073 0.000 2.409 56 Y HA 0.575 5.125 4.550 -0.001 0.000 0.339 56 Y C 0.384 176.318 175.900 0.057 0.000 1.033 56 Y CA -1.146 56.988 58.100 0.057 0.000 1.094 56 Y CB 1.378 39.849 38.460 0.018 0.000 1.210 56 Y HN 0.817 nan 8.280 nan 0.000 0.456 57 D N -0.094 120.424 120.400 0.198 0.000 2.466 57 D HA 0.210 4.850 4.640 -0.000 0.000 0.262 57 D C 1.380 177.745 176.300 0.107 0.000 1.177 57 D CA -0.549 53.529 54.000 0.131 0.000 1.035 57 D CB 0.635 41.507 40.800 0.121 0.000 1.105 57 D HN 0.660 nan 8.370 nan 0.000 0.551 58 G N -0.822 108.020 108.800 0.070 0.000 2.535 58 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.218 58 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.218 58 G C 0.942 175.843 174.900 0.002 0.000 1.122 58 G CA 0.190 45.312 45.100 0.037 0.000 0.769 58 G HN 0.479 nan 8.290 nan 0.000 0.549 59 N N 0.172 118.866 118.700 -0.011 0.000 2.280 59 N HA 0.110 4.849 4.740 -0.000 0.000 0.192 59 N C 1.637 176.956 175.510 -0.318 0.000 1.109 59 N CA 0.817 53.795 53.050 -0.121 0.000 0.855 59 N CB 0.571 39.046 38.487 -0.019 0.000 0.974 59 N HN 0.358 nan 8.380 nan 0.000 0.482 60 G N 0.645 109.350 108.800 -0.158 0.000 2.141 60 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.242 60 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.242 60 G C -0.371 174.563 174.900 0.057 0.000 0.982 60 G CA -0.070 44.978 45.100 -0.087 0.000 0.662 60 G HN 0.526 nan 8.290 nan 0.000 0.527 61 H N -0.544 118.654 119.070 0.213 0.000 2.487 61 H HA 0.560 5.115 4.556 -0.001 0.000 0.333 61 H C 1.048 176.439 175.328 0.105 0.000 1.114 61 H CA -0.925 55.219 56.048 0.160 0.000 1.310 61 H CB 1.065 30.878 29.762 0.086 0.000 1.462 61 H HN 0.167 nan 8.280 nan 0.000 0.516 62 L N 3.027 124.337 121.223 0.145 0.000 2.490 62 L HA 0.010 4.350 4.340 -0.000 0.000 0.274 62 L C -0.224 176.647 176.870 0.002 0.000 1.201 62 L CA -0.201 54.574 54.840 -0.109 0.000 0.869 62 L CB 0.527 42.531 42.059 -0.091 0.000 1.123 62 L HN 0.412 nan 8.230 nan 0.000 0.484 63 V N 5.377 125.274 119.914 -0.029 0.000 2.288 63 V HA 0.190 4.309 4.120 -0.000 0.000 0.266 63 V C 1.001 177.153 176.094 0.097 0.000 1.048 63 V CA -0.248 62.083 62.300 0.050 0.000 0.842 63 V CB 0.753 32.608 31.823 0.053 0.000 1.064 63 V HN 0.702 nan 8.190 nan 0.000 0.472 64 R N 1.976 122.558 120.500 0.137 0.000 2.320 64 R HA 0.067 4.406 4.340 -0.000 0.000 0.211 64 R C 0.331 176.876 176.300 0.407 0.000 0.931 64 R CA 0.444 56.686 56.100 0.237 0.000 1.071 64 R CB 0.139 30.581 30.300 0.237 0.000 1.025 64 R HN 0.832 nan 8.270 nan 0.000 0.495 65 D N -0.939 119.663 120.400 0.337 0.000 2.571 65 D HA -0.012 4.628 4.640 -0.000 0.000 0.239 65 D C -0.125 176.383 176.300 0.347 0.000 1.267 65 D CA -0.420 53.850 54.000 0.450 0.000 0.823 65 D CB 0.096 41.030 40.800 0.223 0.000 1.056 65 D HN -0.061 nan 8.370 nan 0.000 0.494 66 S N -0.170 115.716 115.700 0.310 0.000 2.592 66 S HA 0.538 5.007 4.470 -0.000 0.000 0.271 66 S C -0.345 174.477 174.600 0.370 0.000 1.326 66 S CA -0.871 57.485 58.200 0.260 0.000 1.024 66 S CB 0.892 64.190 63.200 0.162 0.000 0.921 66 S HN 0.260 nan 8.310 nan 0.000 0.527 67 F N 1.661 121.717 119.950 0.177 0.000 2.539 67 F HA 0.718 5.245 4.527 -0.000 0.000 0.318 67 F C -1.909 173.999 175.800 0.180 0.000 1.135 67 F CA -1.147 56.969 58.000 0.193 0.000 0.915 67 F CB 1.080 40.168 39.000 0.146 0.000 1.176 67 F HN 0.513 nan 8.300 nan 0.000 0.440 68 L N 5.046 125.794 121.223 -0.790 0.000 2.381 68 L HA 0.555 4.895 4.340 -0.000 0.000 0.268 68 L C -0.938 175.436 176.870 -0.827 0.000 0.997 68 L CA -0.586 53.870 54.840 -0.640 0.000 0.818 68 L CB 2.292 43.951 42.059 -0.667 0.000 1.310 68 L HN 0.564 nan 8.230 nan 0.000 0.416 69 E N 1.489 121.443 120.200 -0.411 0.000 2.238 69 E HA 0.749 5.099 4.350 -0.000 0.000 0.267 69 E C -1.282 175.177 176.600 -0.235 0.000 0.887 69 E CA -0.934 55.264 56.400 -0.337 0.000 0.769 69 E CB 3.085 32.793 29.700 0.013 0.000 1.187 69 E HN 0.396 nan 8.360 nan 0.000 0.416 70 V N -0.740 118.972 119.914 -0.337 0.000 2.876 70 V HA 0.653 4.773 4.120 -0.000 0.000 0.312 70 V C -1.177 175.000 176.094 0.137 0.000 1.085 70 V CA -0.873 61.366 62.300 -0.102 0.000 0.945 70 V CB 2.173 33.892 31.823 -0.173 0.000 1.017 70 V HN 0.836 nan 8.190 nan 0.000 0.428 71 W N 5.518 126.853 121.300 0.058 0.000 2.900 71 W HA 0.716 5.376 4.660 0.000 0.000 0.336 71 W C -1.429 175.231 176.519 0.235 0.000 1.064 71 W CA -0.464 57.010 57.345 0.214 0.000 1.237 71 W CB 2.160 31.775 29.460 0.258 0.000 1.391 71 W HN 1.042 nan 8.180 nan 0.000 0.468 72 Q N 3.749 123.490 119.800 -0.098 0.000 2.482 72 Q HA 0.727 5.066 4.340 -0.000 0.000 0.286 72 Q C -1.529 174.113 176.000 -0.597 0.000 1.007 72 Q CA -0.944 54.715 55.803 -0.240 0.000 0.801 72 Q CB 1.835 30.505 28.738 -0.113 0.000 1.455 72 Q HN 0.398 nan 8.270 nan 0.000 0.398 73 A N 1.290 123.510 122.820 -1.000 0.000 2.313 73 A HA 0.473 4.793 4.320 -0.000 0.000 0.261 73 A C -0.317 176.929 177.584 -0.562 0.000 1.090 73 A CA 0.108 51.490 52.037 -1.091 0.000 0.807 73 A CB 0.061 18.416 19.000 -1.075 0.000 1.055 73 A HN 0.873 nan 8.150 nan 0.000 0.492 74 D N -0.326 119.745 120.400 -0.548 0.000 2.433 74 D HA 0.401 5.041 4.640 -0.000 0.000 0.255 74 D C 1.112 177.045 176.300 -0.611 0.000 1.226 74 D CA 0.143 53.622 54.000 -0.867 0.000 1.015 74 D CB 0.388 40.753 40.800 -0.724 0.000 1.091 74 D HN 0.476 nan 8.370 nan 0.000 0.527 75 A N 0.152 122.609 122.820 -0.606 0.000 2.032 75 A HA -0.240 4.079 4.320 -0.000 0.000 0.221 75 A C 1.600 179.006 177.584 -0.297 0.000 1.165 75 A CA 1.317 53.112 52.037 -0.402 0.000 0.645 75 A CB -0.770 18.023 19.000 -0.344 0.000 0.807 75 A HN 0.605 nan 8.150 nan 0.000 0.453 76 N N -0.606 117.928 118.700 -0.278 0.000 2.398 76 N HA 0.117 4.857 4.740 -0.000 0.000 0.188 76 N C 1.008 176.397 175.510 -0.202 0.000 1.122 76 N CA 0.920 53.851 53.050 -0.198 0.000 0.866 76 N CB 0.154 38.550 38.487 -0.151 0.000 0.970 76 N HN 0.651 nan 8.380 nan 0.000 0.462 77 G N 1.361 109.995 108.800 -0.277 0.000 2.225 77 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.264 77 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.264 77 G C -0.429 174.303 174.900 -0.280 0.000 1.060 77 G CA 0.002 44.929 45.100 -0.288 0.000 0.833 77 G HN 0.420 nan 8.290 nan 0.000 0.498 78 E N -1.043 118.976 120.200 -0.302 0.000 2.212 78 E HA 0.536 4.886 4.350 -0.000 0.000 0.268 78 E C -0.965 175.468 176.600 -0.277 0.000 0.902 78 E CA -1.012 55.269 56.400 -0.198 0.000 0.779 78 E CB 1.400 31.047 29.700 -0.090 0.000 1.172 78 E HN 0.231 nan 8.360 nan 0.000 0.409 79 Y N 1.802 122.049 120.300 -0.088 0.000 2.383 79 Y HA 0.081 4.631 4.550 -0.000 0.000 0.344 79 Y C 0.229 176.124 175.900 -0.008 0.000 0.986 79 Y CA -0.423 57.584 58.100 -0.155 0.000 1.175 79 Y CB 0.965 39.341 38.460 -0.140 0.000 1.152 79 Y HN 0.219 nan 8.280 nan 0.000 0.511 80 Q N 4.272 124.152 119.800 0.133 0.000 2.503 80 Q HA 0.057 4.397 4.340 -0.000 0.000 0.227 80 Q C 0.326 176.511 176.000 0.308 0.000 1.109 80 Q CA -0.168 55.750 55.803 0.192 0.000 0.922 80 Q CB 0.687 29.535 28.738 0.184 0.000 1.249 80 Q HN 0.820 nan 8.270 nan 0.000 0.530 81 D N 0.403 121.032 120.400 0.382 0.000 2.249 81 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 81 D C 0.342 176.813 176.300 0.285 0.000 0.962 81 D CA 0.124 54.402 54.000 0.463 0.000 0.860 81 D CB 0.197 41.225 40.800 0.379 0.000 0.955 81 D HN 0.276 nan 8.370 nan 0.000 0.505 82 A N 0.793 123.735 122.820 0.203 0.000 2.655 82 A HA 0.136 4.456 4.320 -0.000 0.000 0.297 82 A C -0.696 176.980 177.584 0.154 0.000 1.461 82 A CA -0.452 51.673 52.037 0.148 0.000 1.146 82 A CB -1.320 17.740 19.000 0.100 0.000 1.108 82 A HN 0.278 nan 8.150 nan 0.000 0.550 83 Y N 3.390 123.737 120.300 0.078 0.000 2.544 83 Y HA 0.283 4.833 4.550 -0.000 0.000 0.330 83 Y C 0.271 176.206 175.900 0.058 0.000 1.136 83 Y CA 0.858 59.004 58.100 0.077 0.000 1.417 83 Y CB 0.319 38.820 38.460 0.067 0.000 1.229 83 Y HN 0.715 nan 8.280 nan 0.000 0.532 84 N N 5.599 124.097 118.700 -0.337 0.000 2.452 84 N HA 0.115 4.854 4.740 -0.000 0.000 0.277 84 N C -0.321 175.019 175.510 -0.285 0.000 1.078 84 N CA -0.523 52.431 53.050 -0.160 0.000 0.947 84 N CB 1.200 39.653 38.487 -0.057 0.000 1.655 84 N HN 0.826 nan 8.380 nan 0.000 0.490 85 L N 1.812 122.968 121.223 -0.111 0.000 2.362 85 L HA 0.008 4.347 4.340 -0.000 0.000 0.219 85 L C 1.440 178.279 176.870 -0.051 0.000 1.134 85 L CA 1.037 55.838 54.840 -0.065 0.000 0.807 85 L CB 0.075 42.164 42.059 0.049 0.000 0.927 85 L HN 0.622 nan 8.230 nan 0.000 0.447 86 E N -0.609 119.564 120.200 -0.044 0.000 2.371 86 E HA -0.029 4.320 4.350 -0.000 0.000 0.194 86 E C 0.317 176.901 176.600 -0.027 0.000 1.012 86 E CA -0.269 56.119 56.400 -0.020 0.000 0.860 86 E CB 0.249 29.946 29.700 -0.005 0.000 0.811 86 E HN 0.397 nan 8.360 nan 0.000 0.502 87 N N 0.460 119.121 118.700 -0.065 0.000 2.395 87 N HA -0.037 4.703 4.740 -0.000 0.000 0.246 87 N C 0.466 175.967 175.510 -0.015 0.000 1.246 87 N CA 0.256 53.276 53.050 -0.050 0.000 0.879 87 N CB 1.043 39.459 38.487 -0.119 0.000 1.098 87 N HN 0.055 nan 8.380 nan 0.000 0.444 88 A N 1.564 124.407 122.820 0.040 0.000 2.016 88 A HA 0.038 4.357 4.320 -0.000 0.000 0.217 88 A C 0.327 178.001 177.584 0.149 0.000 1.162 88 A CA 0.874 52.962 52.037 0.085 0.000 0.662 88 A CB -0.102 18.952 19.000 0.090 0.000 0.812 88 A HN 0.574 nan 8.150 nan 0.000 0.450 89 F N -0.034 119.894 119.950 -0.036 0.000 2.569 89 F HA 0.535 5.062 4.527 -0.000 0.000 0.312 89 F C -1.546 174.218 175.800 -0.058 0.000 1.109 89 F CA -1.340 56.629 58.000 -0.051 0.000 0.919 89 F CB 1.500 40.456 39.000 -0.074 0.000 1.211 89 F HN -0.054 nan 8.300 nan 0.000 0.446 90 N N 3.293 121.342 118.700 -1.085 0.000 2.314 90 N HA 0.197 4.936 4.740 -0.000 0.000 0.294 90 N C -0.138 174.722 175.510 -1.083 0.000 1.029 90 N CA -0.403 52.201 53.050 -0.742 0.000 0.845 90 N CB 2.177 40.383 38.487 -0.468 0.000 1.321 90 N HN 0.582 nan 8.380 nan 0.000 0.481 91 S N 0.725 116.185 115.700 -0.399 0.000 2.481 91 S HA 0.033 4.503 4.470 -0.000 0.000 0.231 91 S C 0.216 174.937 174.600 0.202 0.000 0.996 91 S CA 0.603 58.704 58.200 -0.166 0.000 0.942 91 S CB -0.113 62.906 63.200 -0.302 0.000 0.768 91 S HN 0.532 nan 8.310 nan 0.000 0.520 92 F N 0.585 120.715 119.950 0.300 0.000 2.508 92 F HA 0.688 5.215 4.527 -0.000 0.000 0.325 92 F C 0.196 176.161 175.800 0.275 0.000 1.090 92 F CA -0.421 57.838 58.000 0.432 0.000 0.945 92 F CB 1.388 40.681 39.000 0.488 0.000 1.156 92 F HN -0.008 nan 8.300 nan 0.000 0.463 93 G N 4.377 112.835 108.800 -0.571 0.000 2.682 93 G HA2 0.693 4.652 3.960 -0.000 0.000 0.290 93 G HA3 0.693 4.652 3.960 -0.000 0.000 0.290 93 G C -1.950 172.489 174.900 -0.769 0.000 1.425 93 G CA -1.123 43.709 45.100 -0.446 0.000 0.807 93 G HN 0.696 nan 8.290 nan 0.000 0.482 94 R N -0.830 119.391 120.500 -0.464 0.000 2.698 94 R HA 0.788 5.128 4.340 -0.000 0.000 0.275 94 R C -1.264 174.545 176.300 -0.818 0.000 1.001 94 R CA -0.733 55.079 56.100 -0.481 0.000 0.896 94 R CB 2.489 32.795 30.300 0.011 0.000 1.218 94 R HN 0.643 nan 8.270 nan 0.000 0.462 95 T N -0.254 113.805 114.554 -0.825 0.000 2.762 95 T HA 0.828 5.177 4.350 -0.000 0.000 0.301 95 T C -1.852 172.648 174.700 -0.334 0.000 1.299 95 T CA -0.325 61.251 62.100 -0.873 0.000 1.005 95 T CB 1.947 70.494 68.868 -0.534 0.000 1.377 95 T HN 0.738 nan 8.240 nan 0.000 0.504 96 A N 0.937 123.767 122.820 0.016 0.000 2.610 96 A HA 0.761 5.081 4.320 -0.000 0.000 0.291 96 A C -0.296 177.442 177.584 0.256 0.000 1.086 96 A CA -0.397 51.804 52.037 0.274 0.000 0.677 96 A CB 1.073 20.420 19.000 0.578 0.000 1.278 96 A HN 1.133 nan 8.150 nan 0.000 0.414 97 T N -0.013 114.699 114.554 0.264 0.000 2.856 97 T HA 0.545 4.894 4.350 -0.000 0.000 0.292 97 T C 0.542 175.262 174.700 0.033 0.000 0.980 97 T CA 0.317 62.543 62.100 0.211 0.000 1.091 97 T CB 0.463 69.479 68.868 0.247 0.000 0.936 97 T HN 1.537 nan 8.240 nan 0.000 0.503 98 T N 1.282 115.833 114.554 -0.005 0.000 2.940 98 T HA 0.143 4.493 4.350 -0.000 0.000 0.309 98 T C 0.637 175.344 174.700 0.011 0.000 1.056 98 T CA -0.586 61.447 62.100 -0.113 0.000 1.137 98 T CB -0.053 68.799 68.868 -0.028 0.000 0.976 98 T HN 0.433 nan 8.240 nan 0.000 0.547 99 F N 1.279 121.265 119.950 0.059 0.000 2.407 99 F HA 0.060 4.587 4.527 -0.000 0.000 0.299 99 F C 2.035 177.863 175.800 0.047 0.000 1.097 99 F CA 0.195 58.231 58.000 0.061 0.000 1.422 99 F CB -0.683 38.355 39.000 0.063 0.000 1.067 99 F HN 0.713 nan 8.300 nan 0.000 0.539 100 D N 0.363 120.870 120.400 0.178 0.000 2.296 100 D HA 0.027 4.667 4.640 -0.000 0.000 0.248 100 D C 2.239 178.586 176.300 0.078 0.000 1.162 100 D CA 0.867 54.933 54.000 0.111 0.000 0.956 100 D CB -1.023 39.825 40.800 0.082 0.000 1.011 100 D HN 0.092 nan 8.370 nan 0.000 0.404 101 A N 0.295 123.146 122.820 0.052 0.000 1.908 101 A HA 0.167 4.487 4.320 -0.000 0.000 0.218 101 A C 2.060 179.659 177.584 0.026 0.000 1.181 101 A CA 3.010 55.066 52.037 0.031 0.000 0.627 101 A CB -1.303 17.706 19.000 0.015 0.000 0.818 101 A HN 1.037 nan 8.150 nan 0.000 0.445 102 G N -1.123 107.701 108.800 0.039 0.000 2.149 102 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.235 102 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.235 102 G C -0.134 174.776 174.900 0.016 0.000 1.018 102 G CA 0.547 45.674 45.100 0.044 0.000 0.728 102 G HN 0.825 nan 8.290 nan 0.000 0.508 103 E N -0.021 120.180 120.200 0.001 0.000 2.238 103 E HA 0.642 4.992 4.350 -0.000 0.000 0.267 103 E C 0.513 177.103 176.600 -0.016 0.000 0.887 103 E CA -1.406 54.946 56.400 -0.080 0.000 0.769 103 E CB 1.257 30.878 29.700 -0.131 0.000 1.187 103 E HN 0.404 nan 8.360 nan 0.000 0.416 104 W N 2.278 123.571 121.300 -0.011 0.000 2.647 104 W HA 0.681 5.341 4.660 -0.000 0.000 0.353 104 W C -0.872 175.619 176.519 -0.046 0.000 1.080 104 W CA -0.920 56.405 57.345 -0.033 0.000 1.208 104 W CB 0.671 30.099 29.460 -0.053 0.000 1.396 104 W HN 0.557 nan 8.180 nan 0.000 0.573 105 T N -0.285 114.404 114.554 0.225 0.000 2.883 105 T HA 0.712 5.061 4.350 -0.000 0.000 0.301 105 T C -1.816 172.947 174.700 0.104 0.000 1.158 105 T CA -0.769 61.361 62.100 0.049 0.000 1.007 105 T CB 2.293 71.122 68.868 -0.064 0.000 1.186 105 T HN 0.626 nan 8.240 nan 0.000 0.499 106 L N 1.393 122.592 121.223 -0.040 0.000 2.472 106 L HA 0.566 4.906 4.340 -0.000 0.000 0.260 106 L C -1.432 175.269 176.870 -0.281 0.000 0.963 106 L CA -0.490 54.311 54.840 -0.065 0.000 0.829 106 L CB 2.150 44.272 42.059 0.104 0.000 1.348 106 L HN 0.898 nan 8.230 nan 0.000 0.408 107 H N 3.159 122.262 119.070 0.054 0.000 2.551 107 H HA 0.579 5.134 4.556 -0.000 0.000 0.321 107 H C -0.695 174.681 175.328 0.081 0.000 1.028 107 H CA -0.335 55.763 56.048 0.083 0.000 1.215 107 H CB 1.909 31.725 29.762 0.091 0.000 1.414 107 H HN 0.674 nan 8.280 nan 0.000 0.480 108 T N 1.595 116.237 114.554 0.147 0.000 2.626 108 T HA 0.455 4.805 4.350 -0.000 0.000 0.299 108 T C -0.987 173.700 174.700 -0.022 0.000 1.181 108 T CA -0.415 61.759 62.100 0.123 0.000 1.053 108 T CB 1.174 70.125 68.868 0.138 0.000 1.566 108 T HN 0.376 nan 8.240 nan 0.000 0.486 109 V N 0.153 120.014 119.914 -0.089 0.000 3.019 109 V HA 0.779 4.899 4.120 -0.000 0.000 0.317 109 V C -0.369 175.577 176.094 -0.247 0.000 1.094 109 V CA -1.058 61.075 62.300 -0.278 0.000 1.000 109 V CB 1.525 33.055 31.823 -0.487 0.000 1.060 109 V HN 0.957 nan 8.190 nan 0.000 0.443 110 K N 3.377 123.595 120.400 -0.303 0.000 2.339 110 K HA 0.435 4.754 4.320 -0.000 0.000 0.286 110 K C -2.404 173.946 176.600 -0.416 0.000 1.050 110 K CA -1.661 54.353 56.287 -0.456 0.000 0.956 110 K CB 0.835 33.003 32.500 -0.553 0.000 0.990 110 K HN 0.693 nan 8.250 nan 0.000 0.475 111 P HA 0.075 nan 4.420 nan 0.000 0.275 111 P C -0.218 176.882 177.300 -0.333 0.000 1.227 111 P CA -0.340 62.541 63.100 -0.365 0.000 0.781 111 P CB 1.099 32.608 31.700 -0.320 0.000 0.906 112 G N 1.664 110.264 108.800 -0.334 0.000 2.599 112 G HA2 0.364 4.323 3.960 -0.000 0.000 0.264 112 G HA3 0.364 4.323 3.960 -0.000 0.000 0.264 112 G C -0.401 174.367 174.900 -0.220 0.000 1.200 112 G CA -0.550 44.399 45.100 -0.252 0.000 0.896 112 G HN 0.357 nan 8.290 nan 0.000 0.536 113 V N 0.040 119.870 119.914 -0.140 0.000 2.649 113 V HA 0.426 4.546 4.120 -0.000 0.000 0.292 113 V C 0.665 176.717 176.094 -0.070 0.000 1.055 113 V CA -0.290 61.965 62.300 -0.075 0.000 1.023 113 V CB 0.941 32.744 31.823 -0.033 0.000 0.992 113 V HN 0.781 nan 8.190 nan 0.000 0.480 114 V N 1.824 121.729 119.914 -0.014 0.000 2.876 114 V HA 0.729 4.849 4.120 -0.000 0.000 0.312 114 V C -0.585 175.549 176.094 0.067 0.000 1.085 114 V CA -1.015 61.300 62.300 0.024 0.000 0.945 114 V CB 2.293 34.151 31.823 0.060 0.000 1.017 114 V HN 0.733 nan 8.190 nan 0.000 0.428 115 N N 3.377 122.110 118.700 0.054 0.000 2.509 115 N HA 0.388 5.128 4.740 -0.000 0.000 0.287 115 N C -0.121 175.418 175.510 0.048 0.000 1.121 115 N CA -0.360 52.717 53.050 0.045 0.000 0.977 115 N CB 0.946 39.450 38.487 0.029 0.000 1.167 115 N HN 1.045 nan 8.380 nan 0.000 0.476 116 N N 0.029 118.747 118.700 0.031 0.000 2.285 116 N HA 0.135 4.875 4.740 -0.000 0.000 0.262 116 N C 0.800 176.314 175.510 0.008 0.000 1.299 116 N CA -0.138 52.918 53.050 0.010 0.000 0.930 116 N CB -0.080 38.401 38.487 -0.010 0.000 1.157 116 N HN 0.427 nan 8.380 nan 0.000 0.532 117 A N -0.460 122.358 122.820 -0.003 0.000 1.940 117 A HA 0.002 4.321 4.320 -0.000 0.000 0.219 117 A C 2.090 179.676 177.584 0.002 0.000 1.176 117 A CA 2.220 54.256 52.037 -0.001 0.000 0.631 117 A CB -1.466 17.530 19.000 -0.007 0.000 0.814 117 A HN 0.910 nan 8.150 nan 0.000 0.446 118 A N -1.918 120.902 122.820 0.000 0.000 2.239 118 A HA 0.376 4.696 4.320 -0.000 0.000 0.209 118 A C 1.842 179.429 177.584 0.005 0.000 1.171 118 A CA 1.320 53.358 52.037 0.002 0.000 0.768 118 A CB -0.978 18.022 19.000 -0.001 0.000 0.790 118 A HN 1.945 nan 8.150 nan 0.000 0.478 119 G N -1.969 106.835 108.800 0.008 0.000 2.141 119 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.242 119 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.242 119 G C 0.080 174.986 174.900 0.010 0.000 0.982 119 G CA 0.089 45.195 45.100 0.010 0.000 0.662 119 G HN 0.829 nan 8.290 nan 0.000 0.527 120 V N 1.725 121.646 119.914 0.010 0.000 2.465 120 V HA 0.479 4.599 4.120 -0.000 0.000 0.279 120 V C -1.664 174.442 176.094 0.020 0.000 1.045 120 V CA -1.774 60.533 62.300 0.011 0.000 0.938 120 V CB 1.586 33.413 31.823 0.006 0.000 0.986 120 V HN 0.107 nan 8.190 nan 0.000 0.467 121 P HA 0.229 nan 4.420 nan 0.000 0.271 121 P C -0.447 176.887 177.300 0.056 0.000 1.216 121 P CA 0.094 63.215 63.100 0.036 0.000 0.771 121 P CB 0.424 32.140 31.700 0.026 0.000 0.864 122 M N 1.972 121.627 119.600 0.093 0.000 2.409 122 M HA 0.525 5.005 4.480 -0.000 0.000 0.329 122 M C 0.593 177.022 176.300 0.214 0.000 1.180 122 M CA -0.834 54.556 55.300 0.148 0.000 1.053 122 M CB 1.561 34.267 32.600 0.177 0.000 1.586 122 M HN 0.295 nan 8.290 nan 0.000 0.461 123 A N 2.772 125.766 122.820 0.291 0.000 2.386 123 A HA 0.471 4.791 4.320 -0.000 0.000 0.248 123 A C -2.438 175.405 177.584 0.432 0.000 1.082 123 A CA -1.228 51.003 52.037 0.323 0.000 0.789 123 A CB -0.741 18.441 19.000 0.303 0.000 1.025 123 A HN 0.442 nan 8.150 nan 0.000 0.490 124 P HA 0.118 nan 4.420 nan 0.000 0.264 124 P C -0.596 176.834 177.300 0.215 0.000 1.183 124 P CA 1.085 64.273 63.100 0.147 0.000 0.763 124 P CB 0.185 31.932 31.700 0.078 0.000 0.807 125 H N 1.251 120.287 119.070 -0.056 0.000 3.037 125 H HA 0.465 5.021 4.556 -0.000 0.000 0.336 125 H C -1.536 173.646 175.328 -0.243 0.000 1.323 125 H CA -0.942 54.870 56.048 -0.393 0.000 1.159 125 H CB 0.488 29.659 29.762 -0.985 0.000 1.882 125 H HN 0.160 nan 8.280 nan 0.000 0.535 126 I N 2.299 122.715 120.570 -0.257 0.000 2.378 126 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 126 I C -0.218 175.882 176.117 -0.028 0.000 0.992 126 I CA -0.782 60.434 61.300 -0.140 0.000 1.154 126 I CB 1.449 39.366 38.000 -0.137 0.000 1.315 126 I HN 0.377 nan 8.210 nan 0.000 0.448 127 N N 7.746 126.523 118.700 0.129 0.000 2.488 127 N HA 0.482 5.222 4.740 -0.000 0.000 0.274 127 N C -0.686 174.939 175.510 0.193 0.000 1.111 127 N CA 0.024 53.205 53.050 0.219 0.000 0.974 127 N CB 1.861 40.549 38.487 0.336 0.000 1.089 127 N HN 0.428 nan 8.380 nan 0.000 0.465 128 I N 0.673 121.363 120.570 0.199 0.000 2.689 128 I HA 0.258 4.428 4.170 -0.000 0.000 0.299 128 I C -0.254 175.986 176.117 0.205 0.000 1.059 128 I CA -0.682 60.697 61.300 0.131 0.000 1.055 128 I CB 2.031 40.062 38.000 0.051 0.000 1.243 128 I HN 0.230 nan 8.210 nan 0.000 0.425 129 S N 5.470 121.226 115.700 0.094 0.000 2.605 129 S HA 0.545 5.015 4.470 -0.000 0.000 0.308 129 S C -0.863 173.586 174.600 -0.252 0.000 1.113 129 S CA -0.466 57.713 58.200 -0.035 0.000 1.049 129 S CB 1.805 65.040 63.200 0.058 0.000 1.001 129 S HN 0.398 nan 8.310 nan 0.000 0.480 130 L N 4.000 124.994 121.223 -0.380 0.000 2.307 130 L HA 0.768 5.107 4.340 -0.000 0.000 0.284 130 L C -1.723 174.848 176.870 -0.499 0.000 1.023 130 L CA -0.170 54.485 54.840 -0.307 0.000 0.810 130 L CB 0.141 42.100 42.059 -0.167 0.000 1.231 130 L HN 0.540 nan 8.230 nan 0.000 0.423 131 F N 4.128 124.113 119.950 0.058 0.000 2.563 131 F HA 0.927 5.454 4.527 -0.001 0.000 0.316 131 F C 0.230 176.082 175.800 0.086 0.000 1.076 131 F CA -0.078 57.987 58.000 0.108 0.000 0.921 131 F CB 2.148 41.290 39.000 0.236 0.000 1.209 131 F HN 0.772 nan 8.300 nan 0.000 0.462 132 A N 1.613 124.567 122.820 0.222 0.000 2.549 132 A HA 0.526 4.845 4.320 -0.000 0.000 0.297 132 A C -1.152 176.458 177.584 0.044 0.000 0.983 132 A CA -1.263 50.843 52.037 0.115 0.000 0.654 132 A CB 0.956 20.011 19.000 0.091 0.000 1.319 132 A HN 0.898 nan 8.150 nan 0.000 0.428 133 R N 0.637 121.135 120.500 -0.002 0.000 2.640 133 R HA 0.442 4.781 4.340 -0.000 0.000 0.270 133 R C 0.978 177.267 176.300 -0.018 0.000 1.024 133 R CA 0.924 57.001 56.100 -0.039 0.000 1.085 133 R CB 0.207 30.455 30.300 -0.088 0.000 0.963 133 R HN 2.594 nan 8.270 nan 0.000 0.426 134 G N 2.436 111.222 108.800 -0.023 0.000 2.217 134 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.246 134 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.246 134 G C 0.111 174.995 174.900 -0.028 0.000 0.990 134 G CA 0.166 45.253 45.100 -0.021 0.000 0.627 134 G HN 0.593 nan 8.290 nan 0.000 0.522 135 I N 1.981 122.536 120.570 -0.025 0.000 2.330 135 I HA 0.267 4.437 4.170 -0.000 0.000 0.286 135 I C 0.971 177.075 176.117 -0.022 0.000 1.025 135 I CA -0.978 60.293 61.300 -0.048 0.000 1.197 135 I CB 1.220 39.179 38.000 -0.068 0.000 1.358 135 I HN -0.062 nan 8.210 nan 0.000 0.467 136 N N 5.176 123.854 118.700 -0.037 0.000 2.166 136 N HA 0.005 4.745 4.740 -0.000 0.000 0.186 136 N C 0.295 175.805 175.510 -0.000 0.000 1.019 136 N CA 1.328 54.368 53.050 -0.017 0.000 0.856 136 N CB 0.508 38.977 38.487 -0.029 0.000 0.993 136 N HN 0.531 nan 8.380 nan 0.000 0.426 137 I N 1.497 122.036 120.570 -0.051 0.000 2.534 137 I HA 0.077 4.247 4.170 -0.000 0.000 0.288 137 I C -0.385 175.599 176.117 -0.222 0.000 1.077 137 I CA -0.929 60.327 61.300 -0.073 0.000 1.051 137 I CB 1.309 39.229 38.000 -0.133 0.000 1.234 137 I HN 0.139 nan 8.210 nan 0.000 0.425 138 H N 6.759 125.654 119.070 -0.292 0.000 3.016 138 H HA 0.142 4.698 4.556 -0.001 0.000 0.345 138 H C -1.294 173.648 175.328 -0.643 0.000 1.066 138 H CA -0.102 55.553 56.048 -0.657 0.000 1.390 138 H CB 0.327 29.270 29.762 -1.365 0.000 1.344 138 H HN 0.484 nan 8.280 nan 0.000 0.605 139 L N 3.338 124.177 121.223 -0.640 0.000 2.307 139 L HA 0.249 4.589 4.340 -0.000 0.000 0.282 139 L C 0.422 177.085 176.870 -0.346 0.000 1.051 139 L CA -0.615 53.866 54.840 -0.599 0.000 0.804 139 L CB 0.939 42.439 42.059 -0.932 0.000 1.197 139 L HN 0.573 nan 8.230 nan 0.000 0.431 140 H N 1.308 120.383 119.070 0.008 0.000 2.457 140 H HA 0.508 5.063 4.556 -0.001 0.000 0.335 140 H C -0.464 175.147 175.328 0.472 0.000 1.115 140 H CA -0.215 55.986 56.048 0.256 0.000 1.219 140 H CB 2.333 32.294 29.762 0.332 0.000 1.471 140 H HN 0.518 nan 8.280 nan 0.000 0.491 141 T N 1.990 116.907 114.554 0.605 0.000 2.787 141 T HA 0.511 4.861 4.350 -0.000 0.000 0.297 141 T C -0.887 174.094 174.700 0.468 0.000 1.221 141 T CA -0.762 61.637 62.100 0.499 0.000 1.006 141 T CB 1.895 70.985 68.868 0.370 0.000 1.328 141 T HN 0.604 nan 8.240 nan 0.000 0.509 142 R N 0.943 121.683 120.500 0.399 0.000 2.750 142 R HA 0.641 4.981 4.340 -0.000 0.000 0.281 142 R C -1.241 174.925 176.300 -0.223 0.000 0.972 142 R CA -0.850 55.312 56.100 0.104 0.000 0.912 142 R CB 2.055 32.379 30.300 0.039 0.000 1.187 142 R HN 0.503 nan 8.270 nan 0.000 0.464 143 L N 3.277 124.159 121.223 -0.569 0.000 2.280 143 L HA 0.485 4.824 4.340 -0.000 0.000 0.287 143 L C -1.479 174.858 176.870 -0.888 0.000 1.023 143 L CA -0.530 53.699 54.840 -1.019 0.000 0.819 143 L CB 0.478 41.841 42.059 -1.159 0.000 1.212 143 L HN 0.583 nan 8.230 nan 0.000 0.420 144 Y N 3.558 123.496 120.300 -0.602 0.000 2.567 144 Y HA 0.522 5.072 4.550 -0.001 0.000 0.333 144 Y C -0.551 174.933 175.900 -0.693 0.000 1.106 144 Y CA -0.408 57.397 58.100 -0.491 0.000 1.157 144 Y CB 1.632 40.014 38.460 -0.130 0.000 1.277 144 Y HN 0.358 nan 8.280 nan 0.000 0.490 145 F N 1.049 121.040 119.950 0.068 0.000 2.427 145 F HA 0.203 4.730 4.527 -0.000 0.000 0.346 145 F C 1.054 176.922 175.800 0.114 0.000 1.120 145 F CA -1.172 56.816 58.000 -0.019 0.000 1.033 145 F CB 0.925 39.786 39.000 -0.232 0.000 1.126 145 F HN 0.570 nan 8.300 nan 0.000 0.462 146 D N 0.604 121.201 120.400 0.329 0.000 2.265 146 D HA -0.224 4.415 4.640 -0.000 0.000 0.208 146 D C 0.781 177.210 176.300 0.215 0.000 0.977 146 D CA 1.274 55.417 54.000 0.239 0.000 0.871 146 D CB -0.536 40.389 40.800 0.209 0.000 0.925 146 D HN 0.597 nan 8.370 nan 0.000 0.485 147 D N -0.333 120.235 120.400 0.281 0.000 2.370 147 D HA 0.002 4.642 4.640 -0.000 0.000 0.230 147 D C 0.185 176.573 176.300 0.147 0.000 1.143 147 D CA -0.139 53.976 54.000 0.192 0.000 0.834 147 D CB -0.138 40.786 40.800 0.206 0.000 0.944 147 D HN 0.143 nan 8.370 nan 0.000 0.504 148 E N -0.095 120.198 120.200 0.156 0.000 3.191 148 E HA 0.272 4.621 4.350 -0.000 0.000 0.192 148 E C 1.091 177.745 176.600 0.091 0.000 0.972 148 E CA -0.179 56.292 56.400 0.118 0.000 1.266 148 E CB 0.941 30.740 29.700 0.164 0.000 1.076 148 E HN 0.263 nan 8.360 nan 0.000 0.462 149 A N 0.918 123.783 122.820 0.075 0.000 1.903 149 A HA -0.323 3.996 4.320 -0.000 0.000 0.219 149 A C 2.147 179.746 177.584 0.025 0.000 1.191 149 A CA 1.786 53.849 52.037 0.044 0.000 0.638 149 A CB -0.322 18.701 19.000 0.039 0.000 0.823 149 A HN 0.269 nan 8.150 nan 0.000 0.451 150 Q N -1.141 118.676 119.800 0.028 0.000 2.045 150 Q HA -0.208 4.131 4.340 -0.000 0.000 0.206 150 Q C 2.490 178.499 176.000 0.015 0.000 0.991 150 Q CA 1.844 57.657 55.803 0.017 0.000 0.851 150 Q CB -0.395 28.352 28.738 0.016 0.000 0.911 150 Q HN 0.718 nan 8.270 nan 0.000 0.418 151 A N 1.137 123.975 122.820 0.029 0.000 1.902 151 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 151 A C 1.691 179.286 177.584 0.018 0.000 1.181 151 A CA 1.615 53.674 52.037 0.037 0.000 0.623 151 A CB -0.546 18.495 19.000 0.068 0.000 0.818 151 A HN 0.358 nan 8.150 nan 0.000 0.443 152 N N 0.761 119.463 118.700 0.003 0.000 2.166 152 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 152 N C 1.763 177.210 175.510 -0.104 0.000 1.019 152 N CA 1.520 54.516 53.050 -0.091 0.000 0.856 152 N CB -0.609 37.815 38.487 -0.105 0.000 0.993 152 N HN 0.487 nan 8.380 nan 0.000 0.426 153 A N 1.207 123.997 122.820 -0.050 0.000 1.972 153 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 153 A C 1.820 179.380 177.584 -0.039 0.000 1.169 153 A CA 1.217 53.229 52.037 -0.042 0.000 0.635 153 A CB -0.036 18.951 19.000 -0.021 0.000 0.810 153 A HN 0.099 nan 8.150 nan 0.000 0.446 154 K N -0.905 119.477 120.400 -0.029 0.000 2.374 154 K HA 0.102 4.421 4.320 -0.000 0.000 0.196 154 K C 0.373 176.960 176.600 -0.022 0.000 1.023 154 K CA -0.075 56.201 56.287 -0.019 0.000 1.103 154 K CB -1.158 31.340 32.500 -0.003 0.000 0.848 154 K HN 0.403 nan 8.250 nan 0.000 0.528 155 C N 5.379 124.652 119.300 -0.045 0.000 2.601 155 C HA 0.063 4.523 4.460 -0.000 0.000 0.405 155 C C -0.665 174.300 174.990 -0.041 0.000 1.441 155 C CA -1.471 57.522 59.018 -0.040 0.000 1.555 155 C CB 0.182 27.856 27.740 -0.110 0.000 2.450 155 C HN 0.303 nan 8.230 nan 0.000 0.614 156 P HA -0.087 nan 4.420 nan 0.000 0.222 156 P C 1.447 178.727 177.300 -0.033 0.000 1.147 156 P CA 1.329 64.415 63.100 -0.022 0.000 0.790 156 P CB 0.127 31.818 31.700 -0.015 0.000 0.780 157 V N -0.084 119.803 119.914 -0.046 0.000 2.331 157 V HA -0.139 3.981 4.120 -0.000 0.000 0.242 157 V C 2.598 178.686 176.094 -0.009 0.000 1.034 157 V CA 1.079 63.338 62.300 -0.069 0.000 1.027 157 V CB -1.202 30.533 31.823 -0.147 0.000 0.667 157 V HN -0.005 nan 8.190 nan 0.000 0.457 158 L N 0.798 121.991 121.223 -0.050 0.000 2.127 158 L HA -0.126 4.214 4.340 -0.000 0.000 0.211 158 L C 2.070 178.918 176.870 -0.037 0.000 1.089 158 L CA 1.796 56.583 54.840 -0.088 0.000 0.757 158 L CB -0.957 40.882 42.059 -0.367 0.000 0.899 158 L HN 0.362 nan 8.230 nan 0.000 0.434 159 N N -0.888 117.790 118.700 -0.037 0.000 2.512 159 N HA -0.058 4.682 4.740 -0.000 0.000 0.183 159 N C 1.660 177.174 175.510 0.007 0.000 1.073 159 N CA 0.637 53.676 53.050 -0.019 0.000 0.911 159 N CB 0.084 38.556 38.487 -0.025 0.000 0.964 159 N HN 0.404 nan 8.380 nan 0.000 0.447 160 L N 0.799 122.039 121.223 0.028 0.000 2.478 160 L HA 0.139 4.478 4.340 -0.000 0.000 0.223 160 L C 0.633 177.546 176.870 0.072 0.000 1.140 160 L CA 0.259 55.129 54.840 0.050 0.000 0.842 160 L CB 0.028 42.120 42.059 0.055 0.000 0.953 160 L HN 0.011 nan 8.230 nan 0.000 0.452 161 I N 0.115 120.730 120.570 0.075 0.000 2.379 161 I HA -0.025 4.144 4.170 -0.000 0.000 0.290 161 I C 1.292 177.424 176.117 0.025 0.000 1.063 161 I CA -0.038 61.298 61.300 0.060 0.000 1.351 161 I CB 0.953 38.984 38.000 0.051 0.000 1.410 161 I HN 0.170 nan 8.210 nan 0.000 0.505 162 E N 4.141 124.354 120.200 0.021 0.000 2.021 162 E HA -0.192 4.158 4.350 -0.000 0.000 0.200 162 E C 0.305 176.905 176.600 0.000 0.000 1.015 162 E CA 1.224 57.630 56.400 0.010 0.000 0.824 162 E CB 0.099 29.805 29.700 0.010 0.000 0.762 162 E HN 0.563 nan 8.360 nan 0.000 0.454 163 Q N 0.391 120.187 119.800 -0.005 0.000 2.323 163 Q HA 0.086 4.426 4.340 -0.000 0.000 0.257 163 Q C -1.900 174.091 176.000 -0.016 0.000 1.022 163 Q CA -1.616 54.180 55.803 -0.012 0.000 0.919 163 Q CB 0.962 29.691 28.738 -0.016 0.000 1.220 163 Q HN 0.058 nan 8.270 nan 0.000 0.427 164 P HA -0.215 nan 4.420 nan 0.000 0.216 164 P C 0.704 177.991 177.300 -0.023 0.000 1.150 164 P CA 1.410 64.498 63.100 -0.020 0.000 0.843 164 P CB 0.494 32.184 31.700 -0.017 0.000 0.787 165 Q N -0.774 119.013 119.800 -0.023 0.000 2.170 165 Q HA -0.103 4.236 4.340 -0.000 0.000 0.203 165 Q C 2.092 178.072 176.000 -0.034 0.000 0.976 165 Q CA 1.325 57.112 55.803 -0.026 0.000 0.858 165 Q CB -0.754 27.969 28.738 -0.026 0.000 0.907 165 Q HN 0.328 nan 8.270 nan 0.000 0.433 166 R N 0.284 120.761 120.500 -0.039 0.000 2.115 166 R HA 0.030 4.369 4.340 -0.000 0.000 0.226 166 R C 2.150 178.420 176.300 -0.050 0.000 1.100 166 R CA 0.903 56.969 56.100 -0.055 0.000 0.980 166 R CB -0.177 30.085 30.300 -0.064 0.000 0.875 166 R HN 0.220 nan 8.270 nan 0.000 0.445 167 R N 1.022 121.501 120.500 -0.034 0.000 2.127 167 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 167 R C 1.920 178.211 176.300 -0.016 0.000 1.134 167 R CA 1.339 57.421 56.100 -0.030 0.000 0.975 167 R CB -0.119 30.153 30.300 -0.047 0.000 0.865 167 R HN 0.325 nan 8.270 nan 0.000 0.447 168 E N -0.397 119.794 120.200 -0.014 0.000 2.204 168 E HA -0.162 4.187 4.350 -0.000 0.000 0.195 168 E C 1.872 178.490 176.600 0.029 0.000 0.990 168 E CA 1.625 58.029 56.400 0.006 0.000 0.821 168 E CB -0.010 29.688 29.700 -0.003 0.000 0.750 168 E HN 0.475 nan 8.360 nan 0.000 0.477 169 T N -0.955 113.600 114.554 0.001 0.000 2.929 169 T HA -0.099 4.250 4.350 -0.000 0.000 0.271 169 T C 1.677 176.446 174.700 0.116 0.000 1.085 169 T CA 0.718 62.810 62.100 -0.013 0.000 1.125 169 T CB -0.157 68.648 68.868 -0.105 0.000 0.874 169 T HN 0.115 nan 8.240 nan 0.000 0.494 170 L N -0.225 121.112 121.223 0.191 0.000 2.558 170 L HA 0.405 4.745 4.340 -0.000 0.000 0.225 170 L C 0.330 177.422 176.870 0.370 0.000 1.128 170 L CA -0.061 55.008 54.840 0.382 0.000 0.868 170 L CB -0.250 42.013 42.059 0.340 0.000 1.006 170 L HN 0.259 nan 8.230 nan 0.000 0.454 171 I N 0.907 121.634 120.570 0.261 0.000 2.312 171 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 171 I C 0.711 176.976 176.117 0.247 0.000 1.031 171 I CA -0.053 61.363 61.300 0.192 0.000 1.293 171 I CB 1.189 39.262 38.000 0.121 0.000 1.403 171 I HN -0.063 nan 8.210 nan 0.000 0.484 172 A N 5.244 128.168 122.820 0.172 0.000 2.401 172 A HA 0.655 4.974 4.320 -0.000 0.000 0.259 172 A C 0.383 178.151 177.584 0.307 0.000 1.103 172 A CA -0.580 51.617 52.037 0.267 0.000 0.789 172 A CB 0.213 19.272 19.000 0.098 0.000 1.035 172 A HN 0.708 nan 8.150 nan 0.000 0.491 173 K N 2.765 123.329 120.400 0.273 0.000 2.267 173 K HA 0.393 4.713 4.320 -0.000 0.000 0.282 173 K C 0.271 176.981 176.600 0.184 0.000 1.078 173 K CA -0.448 55.963 56.287 0.207 0.000 0.903 173 K CB 0.229 32.797 32.500 0.114 0.000 1.111 173 K HN 0.920 nan 8.250 nan 0.000 0.475 174 R N 1.433 122.021 120.500 0.147 0.000 2.570 174 R HA 0.320 4.660 4.340 -0.000 0.000 0.277 174 R C 0.161 176.358 176.300 -0.172 0.000 1.039 174 R CA 0.752 56.702 56.100 -0.250 0.000 1.065 174 R CB -0.259 29.867 30.300 -0.290 0.000 0.964 174 R HN 1.000 nan 8.270 nan 0.000 0.428 175 C N 0.735 119.889 119.300 -0.243 0.000 3.292 175 C HA 0.705 5.165 4.460 -0.000 0.000 0.369 175 C C -0.977 173.923 174.990 -0.151 0.000 1.664 175 C CA -0.994 57.943 59.018 -0.135 0.000 1.204 175 C CB 1.385 29.081 27.740 -0.073 0.000 1.978 175 C HN 0.929 nan 8.230 nan 0.000 0.435 176 E N -0.398 119.748 120.200 -0.090 0.000 2.314 176 E HA 0.722 5.072 4.350 -0.000 0.000 0.272 176 E C -1.896 174.678 176.600 -0.043 0.000 0.884 176 E CA -0.478 55.880 56.400 -0.069 0.000 0.753 176 E CB 2.286 31.954 29.700 -0.054 0.000 1.213 176 E HN 0.668 nan 8.360 nan 0.000 0.432 177 V N 4.837 124.734 119.914 -0.029 0.000 2.409 177 V HA 0.235 4.355 4.120 -0.000 0.000 0.290 177 V C -0.945 175.149 176.094 0.001 0.000 1.017 177 V CA -0.652 61.641 62.300 -0.013 0.000 0.841 177 V CB 1.586 33.402 31.823 -0.010 0.000 1.003 177 V HN 0.962 nan 8.190 nan 0.000 0.426 178 D N 4.235 124.635 120.400 0.000 0.000 2.705 178 D HA -0.189 4.451 4.640 -0.000 0.000 0.240 178 D C 1.303 177.605 176.300 0.002 0.000 1.137 178 D CA 1.277 55.280 54.000 0.005 0.000 0.677 178 D CB -0.937 39.873 40.800 0.015 0.000 1.049 178 D HN 1.380 nan 8.370 nan 0.000 0.427 179 G N 0.028 108.824 108.800 -0.006 0.000 2.180 179 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.263 179 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.263 179 G C 0.330 175.225 174.900 -0.008 0.000 0.989 179 G CA 1.332 46.426 45.100 -0.009 0.000 0.692 179 G HN 0.722 nan 8.290 nan 0.000 0.526 180 K N 0.634 121.032 120.400 -0.003 0.000 2.159 180 K HA 0.638 4.957 4.320 -0.000 0.000 0.266 180 K C 0.330 176.920 176.600 -0.016 0.000 0.975 180 K CA -0.322 55.969 56.287 0.007 0.000 0.865 180 K CB 0.983 33.504 32.500 0.035 0.000 1.087 180 K HN -0.030 nan 8.250 nan 0.000 0.446 181 T N 2.944 117.487 114.554 -0.017 0.000 2.817 181 T HA 0.417 4.767 4.350 -0.000 0.000 0.295 181 T C -0.404 174.261 174.700 -0.058 0.000 0.958 181 T CA 0.273 62.329 62.100 -0.073 0.000 1.157 181 T CB 0.388 69.228 68.868 -0.047 0.000 0.898 181 T HN 0.686 nan 8.240 nan 0.000 0.536 182 A N 3.551 126.278 122.820 -0.155 0.000 2.479 182 A HA 0.845 5.164 4.320 -0.000 0.000 0.296 182 A C -1.778 175.675 177.584 -0.219 0.000 1.121 182 A CA -0.852 51.141 52.037 -0.073 0.000 0.743 182 A CB 1.387 20.362 19.000 -0.042 0.000 1.323 182 A HN 0.757 nan 8.150 nan 0.000 0.415 183 Y N -0.309 120.028 120.300 0.063 0.000 2.396 183 Y HA 0.575 5.125 4.550 -0.000 0.000 0.332 183 Y C 0.110 176.040 175.900 0.050 0.000 1.034 183 Y CA -0.431 57.730 58.100 0.101 0.000 1.057 183 Y CB 2.028 40.608 38.460 0.200 0.000 1.220 183 Y HN 0.810 nan 8.280 nan 0.000 0.440 184 R N 3.427 124.040 120.500 0.189 0.000 2.346 184 R HA 0.604 4.944 4.340 -0.000 0.000 0.311 184 R C -2.016 174.415 176.300 0.218 0.000 0.983 184 R CA -0.486 55.668 56.100 0.089 0.000 0.880 184 R CB 0.715 31.029 30.300 0.023 0.000 1.100 184 R HN 0.653 nan 8.270 nan 0.000 0.453 185 F N 4.630 124.589 119.950 0.015 0.000 2.716 185 F HA 0.358 4.885 4.527 -0.001 0.000 0.354 185 F C -1.417 174.491 175.800 0.179 0.000 1.168 185 F CA -0.868 57.202 58.000 0.118 0.000 1.045 185 F CB 1.156 40.261 39.000 0.174 0.000 1.311 185 F HN 0.536 nan 8.300 nan 0.000 0.477 186 D N 6.294 126.552 120.400 -0.236 0.000 2.193 186 D HA 0.479 5.119 4.640 -0.000 0.000 0.249 186 D C -0.239 175.850 176.300 -0.352 0.000 1.034 186 D CA 0.085 54.015 54.000 -0.116 0.000 0.902 186 D CB 2.499 43.339 40.800 0.066 0.000 1.182 186 D HN 0.427 nan 8.370 nan 0.000 0.436 187 I N 1.780 122.309 120.570 -0.069 0.000 2.406 187 I HA 0.305 4.474 4.170 -0.000 0.000 0.290 187 I C 0.139 176.338 176.117 0.137 0.000 0.999 187 I CA -0.729 60.538 61.300 -0.055 0.000 1.124 187 I CB 1.380 39.436 38.000 0.092 0.000 1.289 187 I HN -0.038 nan 8.210 nan 0.000 0.441 188 R N 6.650 127.193 120.500 0.073 0.000 2.275 188 R HA 0.452 4.792 4.340 -0.000 0.000 0.326 188 R C 0.609 177.018 176.300 0.182 0.000 0.973 188 R CA -0.521 55.650 56.100 0.119 0.000 0.854 188 R CB 1.549 31.850 30.300 0.002 0.000 1.156 188 R HN 0.679 nan 8.270 nan 0.000 0.487 189 I N 0.737 121.451 120.570 0.240 0.000 2.226 189 I HA -0.230 3.939 4.170 -0.000 0.000 0.245 189 I C 1.039 177.299 176.117 0.238 0.000 1.100 189 I CA 1.479 62.954 61.300 0.291 0.000 1.374 189 I CB 0.044 38.112 38.000 0.114 0.000 1.057 189 I HN 0.520 nan 8.210 nan 0.000 0.413 190 Q N -0.266 119.614 119.800 0.133 0.000 2.377 190 Q HA 0.476 4.815 4.340 -0.000 0.000 0.279 190 Q C -0.369 175.654 176.000 0.038 0.000 1.049 190 Q CA 0.082 55.934 55.803 0.081 0.000 0.825 190 Q CB 2.287 31.060 28.738 0.058 0.000 1.401 190 Q HN 0.312 nan 8.270 nan 0.000 0.404 191 G N 2.108 110.919 108.800 0.017 0.000 2.508 191 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 191 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 191 G C -0.764 174.120 174.900 -0.027 0.000 1.287 191 G CA -0.163 44.932 45.100 -0.008 0.000 0.916 191 G HN 0.742 nan 8.290 nan 0.000 0.574 192 E N 1.413 121.588 120.200 -0.041 0.000 2.820 192 E HA 0.310 4.660 4.350 -0.000 0.000 0.251 192 E C 1.393 177.952 176.600 -0.069 0.000 0.944 192 E CA 1.405 57.771 56.400 -0.056 0.000 0.955 192 E CB -0.578 29.082 29.700 -0.066 0.000 0.904 192 E HN 2.335 nan 8.360 nan 0.000 0.513 193 G N 4.133 112.892 108.800 -0.068 0.000 2.323 193 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.292 193 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.292 193 G C 0.060 174.904 174.900 -0.092 0.000 1.040 193 G CA 0.681 45.732 45.100 -0.081 0.000 0.942 193 G HN 0.694 nan 8.290 nan 0.000 0.506 194 E N 0.567 120.720 120.200 -0.077 0.000 2.415 194 E HA 0.280 4.630 4.350 -0.000 0.000 0.263 194 E C 0.811 177.299 176.600 -0.187 0.000 0.995 194 E CA 0.128 56.483 56.400 -0.076 0.000 0.915 194 E CB 0.302 29.983 29.700 -0.031 0.000 0.951 194 E HN 0.249 nan 8.360 nan 0.000 0.449 195 T N 3.115 117.497 114.554 -0.287 0.000 2.930 195 T HA 0.065 4.414 4.350 -0.000 0.000 0.306 195 T C -0.073 174.066 174.700 -0.934 0.000 1.045 195 T CA -0.616 61.156 62.100 -0.547 0.000 1.134 195 T CB 0.914 69.427 68.868 -0.593 0.000 0.961 195 T HN 0.270 nan 8.240 nan 0.000 0.545 196 V N 4.084 123.578 119.914 -0.701 0.000 2.572 196 V HA 0.262 4.382 4.120 -0.000 0.000 0.291 196 V C -0.383 175.088 176.094 -1.039 0.000 1.039 196 V CA 0.143 62.022 62.300 -0.703 0.000 1.055 196 V CB -0.302 31.212 31.823 -0.515 0.000 0.969 196 V HN 0.623 nan 8.190 nan 0.000 0.482 197 F N 4.513 124.244 119.950 -0.365 0.000 2.520 197 F HA 0.681 5.208 4.527 -0.000 0.000 0.322 197 F C -0.231 175.401 175.800 -0.280 0.000 1.103 197 F CA -0.988 56.847 58.000 -0.275 0.000 0.926 197 F CB 1.372 40.303 39.000 -0.115 0.000 1.154 197 F HN 0.240 nan 8.300 nan 0.000 0.453 198 F N 0.762 120.907 119.950 0.326 0.000 2.450 198 F HA 0.497 5.024 4.527 -0.001 0.000 0.328 198 F C -0.088 175.804 175.800 0.153 0.000 1.068 198 F CA -0.942 57.207 58.000 0.248 0.000 1.007 198 F CB 1.116 40.322 39.000 0.343 0.000 1.251 198 F HN 0.288 nan 8.300 nan 0.000 0.492 199 D N 0.744 121.350 120.400 0.343 0.000 2.787 199 D HA 0.534 5.174 4.640 -0.000 0.000 0.246 199 D C -1.257 175.112 176.300 0.114 0.000 1.150 199 D CA -0.202 53.837 54.000 0.065 0.000 0.864 199 D CB 1.161 41.999 40.800 0.063 0.000 1.481 199 D HN 0.257 nan 8.370 nan 0.000 0.509 200 F N 0.000 119.946 119.950 -0.007 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.965 58.000 -0.058 0.000 1.383 200 F CB 0.000 38.923 39.000 -0.128 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574