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 1ud1_1_A DATA FIRST_RESID 10 DATA SEQUENCE NEcQIQKLNA LKPDNRIESE GGLIETWNPN NKPFQcAGVA LSRCTLNRNA DATA SEQUENCE LRRPSYTNGP QEIYIQQGKG IFGMIYPXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE RHQKIYNFRE GDLIAVPTGV AWWMYNNEDT PVVAVSIIDT NSLENQLDQM DATA SEQUENCE PRRFYLAGNQ EQEFLKYQQX XXXXXXXXXX XXXXXXXXGG SILSGFTLEF DATA SEQUENCE LEHAFSVDKQ IAKNLQGEXX XXXKGAIVTV KGGLSVIKPX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXICT MRLRHNIGQT DATA SEQUENCE SSPDIYNPQA GSVTTATSLD FPALSWLRLS AEFGSLRKNA MFVPHYNLNA DATA SEQUENCE NSIIYALNGR ALIQVVNCNG ERVFDGELQE GRVLIVPQNF VVAARSQSDN DATA SEQUENCE FEYVSFKTND TPMIGTLAGA NSLLNALPEE VIQHTFNLKS QQARQIKNNN DATA SEQUENCE PFKFLVPPQE S 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.527 175.510 0.029 0.000 1.280 10 N CA 0.000 53.065 53.050 0.026 0.000 0.885 10 N CB 0.000 38.505 38.487 0.029 0.000 1.341 11 E N -0.502 119.712 120.200 0.023 0.000 2.147 11 E HA -0.172 4.177 4.350 -0.000 0.000 0.199 11 E C 0.515 177.125 176.600 0.017 0.000 1.005 11 E CA 1.421 57.832 56.400 0.019 0.000 0.810 11 E CB -0.043 29.664 29.700 0.012 0.000 0.736 11 E HN 0.413 nan 8.360 nan 0.000 0.460 12 c N 1.240 119.856 118.600 0.026 0.000 2.614 12 c HA 0.175 4.745 4.570 -0.000 0.000 0.299 12 c C 0.397 174.548 174.090 0.102 0.000 1.293 12 c CA -0.473 55.876 56.329 0.034 0.000 1.713 12 c CB -1.230 41.302 42.510 0.036 0.000 1.890 12 c HN 0.365 nan 8.230 nan 0.000 0.602 13 Q N 1.148 120.996 119.800 0.081 0.000 2.553 13 Q HA 0.357 4.697 4.340 -0.000 0.000 0.221 13 Q C -0.660 175.397 176.000 0.094 0.000 1.219 13 Q CA 0.308 56.168 55.803 0.095 0.000 0.955 13 Q CB 0.338 29.111 28.738 0.060 0.000 1.399 13 Q HN 0.619 nan 8.270 nan 0.000 0.551 14 I N 3.292 123.952 120.570 0.150 0.000 2.304 14 I HA -0.025 4.145 4.170 -0.000 0.000 0.291 14 I C 1.417 177.619 176.117 0.142 0.000 1.018 14 I CA -0.384 60.996 61.300 0.133 0.000 1.260 14 I CB 1.309 39.384 38.000 0.125 0.000 1.390 14 I HN 0.532 nan 8.210 nan 0.000 0.475 15 Q N 6.621 126.478 119.800 0.095 0.000 1.994 15 Q HA 0.076 4.416 4.340 -0.000 0.000 0.198 15 Q C -0.028 176.027 176.000 0.091 0.000 0.976 15 Q CA 1.373 57.222 55.803 0.077 0.000 0.828 15 Q CB 0.135 28.909 28.738 0.059 0.000 0.894 15 Q HN 0.510 nan 8.270 nan 0.000 0.432 16 K N 0.054 120.511 120.400 0.096 0.000 2.535 16 K HA 0.528 4.848 4.320 -0.000 0.000 0.251 16 K C -1.235 175.430 176.600 0.108 0.000 0.942 16 K CA -0.415 55.943 56.287 0.118 0.000 0.798 16 K CB 2.103 34.667 32.500 0.108 0.000 1.267 16 K HN 0.049 nan 8.250 nan 0.000 0.434 17 L N 2.241 123.546 121.223 0.137 0.000 2.344 17 L HA 0.479 4.819 4.340 -0.000 0.000 0.272 17 L C -0.475 176.449 176.870 0.090 0.000 1.035 17 L CA -0.882 53.974 54.840 0.026 0.000 0.807 17 L CB 1.397 43.396 42.059 -0.099 0.000 1.237 17 L HN 0.624 nan 8.230 nan 0.000 0.442 18 N N 0.229 118.909 118.700 -0.032 0.000 2.262 18 N HA 0.579 5.319 4.740 -0.000 0.000 0.295 18 N C -1.015 174.444 175.510 -0.086 0.000 1.161 18 N CA -0.702 52.392 53.050 0.072 0.000 0.767 18 N CB 1.804 40.361 38.487 0.118 0.000 1.499 18 N HN 0.625 nan 8.380 nan 0.000 0.476 19 A N 1.773 124.603 122.820 0.017 0.000 2.457 19 A HA 0.298 4.618 4.320 -0.000 0.000 0.298 19 A C 0.087 177.747 177.584 0.128 0.000 1.288 19 A CA -0.352 51.685 52.037 0.000 0.000 0.956 19 A CB -0.783 18.295 19.000 0.129 0.000 1.135 19 A HN 0.601 nan 8.150 nan 0.000 0.535 20 L N 2.212 123.537 121.223 0.170 0.000 2.464 20 L HA 0.383 4.723 4.340 -0.000 0.000 0.264 20 L C 0.612 177.801 176.870 0.531 0.000 1.199 20 L CA 0.037 55.082 54.840 0.342 0.000 0.818 20 L CB 0.626 42.967 42.059 0.470 0.000 1.102 20 L HN 0.890 nan 8.230 nan 0.000 0.473 21 K N 1.235 121.850 120.400 0.359 0.000 2.533 21 K HA 0.613 4.933 4.320 -0.000 0.000 0.272 21 K C -2.923 173.303 176.600 -0.625 0.000 0.985 21 K CA -1.818 54.488 56.287 0.032 0.000 0.876 21 K CB 1.582 34.107 32.500 0.041 0.000 1.452 21 K HN 0.166 nan 8.250 nan 0.000 0.439 22 P HA 0.024 nan 4.420 nan 0.000 0.271 22 P C -0.801 176.279 177.300 -0.367 0.000 1.216 22 P CA 0.137 62.651 63.100 -0.976 0.000 0.776 22 P CB 0.627 31.706 31.700 -1.034 0.000 0.881 23 D N 0.843 121.137 120.400 -0.177 0.000 2.593 23 D HA 0.094 4.734 4.640 -0.000 0.000 0.241 23 D C -0.493 175.805 176.300 -0.002 0.000 1.257 23 D CA -0.321 53.655 54.000 -0.040 0.000 0.828 23 D CB -0.507 40.324 40.800 0.051 0.000 1.049 23 D HN 0.174 nan 8.370 nan 0.000 0.490 24 N N 0.393 119.063 118.700 -0.050 0.000 2.629 24 N HA 0.208 4.948 4.740 -0.000 0.000 0.277 24 N C -1.684 173.773 175.510 -0.088 0.000 1.188 24 N CA -0.321 52.695 53.050 -0.056 0.000 0.835 24 N CB 1.454 39.935 38.487 -0.010 0.000 1.420 24 N HN -0.055 nan 8.380 nan 0.000 0.542 25 R N 3.080 123.529 120.500 -0.084 0.000 2.346 25 R HA 0.584 4.924 4.340 -0.000 0.000 0.311 25 R C -0.424 175.833 176.300 -0.073 0.000 0.983 25 R CA -0.484 55.572 56.100 -0.073 0.000 0.880 25 R CB 0.996 31.260 30.300 -0.060 0.000 1.100 25 R HN 0.513 nan 8.270 nan 0.000 0.453 26 I N 3.112 123.643 120.570 -0.066 0.000 2.495 26 I HA 0.200 4.370 4.170 -0.000 0.000 0.277 26 I C -0.294 175.793 176.117 -0.050 0.000 1.045 26 I CA -0.414 60.843 61.300 -0.071 0.000 1.135 26 I CB 1.682 39.629 38.000 -0.088 0.000 1.241 26 I HN 0.426 nan 8.210 nan 0.000 0.469 27 E N 3.899 124.072 120.200 -0.045 0.000 2.257 27 E HA 0.276 4.626 4.350 -0.000 0.000 0.278 27 E C -0.324 176.254 176.600 -0.037 0.000 1.049 27 E CA 0.018 56.399 56.400 -0.032 0.000 0.876 27 E CB 1.735 31.419 29.700 -0.027 0.000 1.035 27 E HN 0.514 nan 8.360 nan 0.000 0.419 28 S N 2.072 117.754 115.700 -0.029 0.000 2.766 28 S HA 0.101 4.571 4.470 -0.000 0.000 0.307 28 S C 1.061 175.648 174.600 -0.020 0.000 1.121 28 S CA -0.591 57.588 58.200 -0.034 0.000 0.980 28 S CB 1.550 64.728 63.200 -0.036 0.000 1.159 28 S HN 0.685 nan 8.310 nan 0.000 0.546 29 E N 0.701 120.889 120.200 -0.021 0.000 2.033 29 E HA -0.114 4.236 4.350 -0.000 0.000 0.199 29 E C 1.300 177.901 176.600 0.002 0.000 1.011 29 E CA 1.647 58.041 56.400 -0.010 0.000 0.815 29 E CB -0.642 29.052 29.700 -0.011 0.000 0.755 29 E HN 0.754 nan 8.360 nan 0.000 0.451 30 G N -0.940 107.866 108.800 0.011 0.000 3.393 30 G HA2 0.445 4.405 3.960 -0.000 0.000 0.255 30 G HA3 0.445 4.405 3.960 -0.000 0.000 0.255 30 G C 0.057 174.971 174.900 0.024 0.000 1.097 30 G CA 0.268 45.380 45.100 0.019 0.000 0.780 30 G HN 0.479 nan 8.290 nan 0.000 0.540 31 G N -0.780 108.032 108.800 0.021 0.000 2.570 31 G HA2 0.549 4.509 3.960 -0.000 0.000 0.310 31 G HA3 0.549 4.509 3.960 -0.000 0.000 0.310 31 G C -2.273 172.641 174.900 0.022 0.000 1.266 31 G CA -0.541 44.577 45.100 0.031 0.000 0.825 31 G HN 0.690 nan 8.290 nan 0.000 0.483 32 L N -0.695 120.548 121.223 0.033 0.000 2.506 32 L HA 0.848 5.188 4.340 -0.000 0.000 0.257 32 L C -1.618 175.272 176.870 0.034 0.000 0.964 32 L CA -0.682 54.171 54.840 0.022 0.000 0.836 32 L CB 2.099 44.171 42.059 0.022 0.000 1.384 32 L HN 0.572 nan 8.230 nan 0.000 0.410 33 I N 2.622 123.199 120.570 0.012 0.000 2.499 33 I HA 0.486 4.656 4.170 -0.000 0.000 0.288 33 I C -0.908 175.200 176.117 -0.014 0.000 1.048 33 I CA -0.496 60.814 61.300 0.016 0.000 1.062 33 I CB 2.103 40.103 38.000 0.000 0.000 1.238 33 I HN 0.602 nan 8.210 nan 0.000 0.426 34 E N 3.876 124.083 120.200 0.011 0.000 2.256 34 E HA 0.700 5.050 4.350 -0.000 0.000 0.267 34 E C -0.958 175.661 176.600 0.033 0.000 0.892 34 E CA -0.785 55.597 56.400 -0.030 0.000 0.775 34 E CB 2.790 32.447 29.700 -0.072 0.000 1.207 34 E HN 0.677 nan 8.360 nan 0.000 0.420 35 T N -1.866 112.694 114.554 0.010 0.000 2.883 35 T HA 0.453 4.803 4.350 -0.000 0.000 0.301 35 T C -1.054 173.759 174.700 0.188 0.000 1.158 35 T CA -0.964 61.248 62.100 0.187 0.000 1.007 35 T CB 0.952 69.858 68.868 0.063 0.000 1.186 35 T HN 0.403 nan 8.240 nan 0.000 0.499 36 W N 1.543 122.801 121.300 -0.070 0.000 2.496 36 W HA 0.379 5.039 4.660 0.000 0.000 0.327 36 W C 0.549 176.812 176.519 -0.426 0.000 1.086 36 W CA -0.810 56.428 57.345 -0.178 0.000 1.222 36 W CB 1.488 30.790 29.460 -0.263 0.000 1.304 36 W HN 0.674 nan 8.180 nan 0.000 0.547 37 N N 4.974 123.577 118.700 -0.161 0.000 2.429 37 N HA -0.043 4.697 4.740 -0.000 0.000 0.271 37 N C -1.210 174.042 175.510 -0.431 0.000 1.272 37 N CA -0.355 52.421 53.050 -0.456 0.000 0.921 37 N CB 1.176 39.605 38.487 -0.098 0.000 1.128 37 N HN 0.102 nan 8.380 nan 0.000 0.481 38 P HA -0.025 nan 4.420 nan 0.000 0.233 38 P C -0.058 177.177 177.300 -0.108 0.000 1.167 38 P CA 0.734 63.630 63.100 -0.339 0.000 0.770 38 P CB 0.411 31.905 31.700 -0.343 0.000 0.837 39 N N 0.039 118.682 118.700 -0.095 0.000 2.276 39 N HA 0.052 4.792 4.740 -0.000 0.000 0.212 39 N C 0.208 175.752 175.510 0.057 0.000 1.127 39 N CA 0.043 53.095 53.050 0.003 0.000 0.834 39 N CB -0.401 38.096 38.487 0.017 0.000 1.014 39 N HN 0.139 nan 8.380 nan 0.000 0.491 40 N N 0.662 119.428 118.700 0.110 0.000 2.445 40 N HA 0.114 4.854 4.740 -0.000 0.000 0.264 40 N C 1.256 176.830 175.510 0.106 0.000 1.227 40 N CA -0.181 52.948 53.050 0.132 0.000 0.963 40 N CB 1.260 39.874 38.487 0.212 0.000 1.188 40 N HN -0.085 nan 8.380 nan 0.000 0.491 41 K N 0.823 121.262 120.400 0.066 0.000 2.147 41 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 41 K C -0.967 175.629 176.600 -0.007 0.000 1.049 41 K CA 1.231 57.538 56.287 0.033 0.000 0.936 41 K CB -0.631 31.884 32.500 0.025 0.000 0.722 41 K HN 0.412 nan 8.250 nan 0.000 0.446 42 P HA -0.156 nan 4.420 nan 0.000 0.215 42 P C 0.906 178.050 177.300 -0.259 0.000 1.157 42 P CA 1.335 64.315 63.100 -0.200 0.000 0.868 42 P CB 0.041 31.570 31.700 -0.285 0.000 0.788 43 F N -0.757 119.160 119.950 -0.056 0.000 2.293 43 F HA -0.055 4.472 4.527 -0.000 0.000 0.297 43 F C 2.452 178.212 175.800 -0.066 0.000 1.089 43 F CA 1.088 59.047 58.000 -0.068 0.000 1.377 43 F CB -0.765 38.200 39.000 -0.060 0.000 1.051 43 F HN -0.121 nan 8.300 nan 0.000 0.511 44 Q N -0.838 119.027 119.800 0.109 0.000 2.119 44 Q HA -0.196 4.144 4.340 -0.000 0.000 0.201 44 Q C 2.592 178.598 176.000 0.010 0.000 0.972 44 Q CA 1.497 57.330 55.803 0.049 0.000 0.847 44 Q CB -1.215 27.545 28.738 0.037 0.000 0.903 44 Q HN 0.529 nan 8.270 nan 0.000 0.433 45 c N 0.624 119.210 118.600 -0.022 0.000 2.462 45 c HA 0.015 4.585 4.570 -0.000 0.000 0.278 45 c C 2.869 176.916 174.090 -0.072 0.000 1.253 45 c CA 1.117 57.413 56.329 -0.055 0.000 1.713 45 c CB -0.991 41.458 42.510 -0.102 0.000 2.049 45 c HN 0.544 nan 8.230 nan 0.000 0.477 46 A N -0.425 122.335 122.820 -0.100 0.000 1.858 46 A HA 0.275 4.595 4.320 -0.000 0.000 0.216 46 A C 2.073 179.636 177.584 -0.034 0.000 1.190 46 A CA 2.328 54.307 52.037 -0.096 0.000 0.617 46 A CB -1.344 17.570 19.000 -0.142 0.000 0.827 46 A HN 1.878 nan 8.150 nan 0.000 0.443 47 G N -1.868 106.936 108.800 0.006 0.000 2.167 47 G HA2 0.075 4.035 3.960 -0.000 0.000 0.194 47 G HA3 0.075 4.035 3.960 -0.000 0.000 0.194 47 G C 0.144 175.052 174.900 0.013 0.000 1.027 47 G CA 0.563 45.668 45.100 0.009 0.000 0.717 47 G HN 1.829 nan 8.290 nan 0.000 0.501 48 V N -3.784 116.170 119.914 0.066 0.000 3.164 48 V HA 1.036 5.156 4.120 -0.000 0.000 0.313 48 V C 0.119 176.223 176.094 0.018 0.000 1.188 48 V CA -0.796 61.527 62.300 0.039 0.000 1.058 48 V CB 2.008 33.860 31.823 0.049 0.000 1.110 48 V HN 1.930 nan 8.190 nan 0.000 0.453 49 A N 1.564 124.322 122.820 -0.104 0.000 2.457 49 A HA 0.727 5.047 4.320 -0.000 0.000 0.283 49 A C -0.839 176.646 177.584 -0.166 0.000 1.166 49 A CA -0.401 51.493 52.037 -0.238 0.000 0.740 49 A CB 0.667 19.442 19.000 -0.375 0.000 1.181 49 A HN 0.960 nan 8.150 nan 0.000 0.446 50 L N 1.667 122.712 121.223 -0.297 0.000 2.439 50 L HA 0.701 5.041 4.340 -0.000 0.000 0.261 50 L C 0.586 177.464 176.870 0.014 0.000 1.153 50 L CA 0.017 54.703 54.840 -0.258 0.000 0.808 50 L CB 1.699 43.451 42.059 -0.512 0.000 1.126 50 L HN 0.795 nan 8.230 nan 0.000 0.460 51 S N 2.994 118.721 115.700 0.044 0.000 2.567 51 S HA 0.532 5.002 4.470 -0.000 0.000 0.270 51 S C -1.303 173.429 174.600 0.220 0.000 1.152 51 S CA -0.851 57.505 58.200 0.260 0.000 0.835 51 S CB 1.688 65.012 63.200 0.206 0.000 1.115 51 S HN 0.692 nan 8.310 nan 0.000 0.459 52 R N 2.513 123.196 120.500 0.305 0.000 2.539 52 R HA 0.547 4.887 4.340 -0.000 0.000 0.295 52 R C -1.687 174.709 176.300 0.159 0.000 1.138 52 R CA -0.427 55.807 56.100 0.224 0.000 0.936 52 R CB 0.427 30.944 30.300 0.362 0.000 1.182 52 R HN 0.788 nan 8.270 nan 0.000 0.459 53 C N 2.702 122.079 119.300 0.130 0.000 2.307 53 C HA 0.578 5.038 4.460 -0.000 0.000 0.340 53 C C 0.668 175.728 174.990 0.116 0.000 1.275 53 C CA -0.634 58.458 59.018 0.123 0.000 1.811 53 C CB 0.814 28.648 27.740 0.158 0.000 2.372 53 C HN 0.750 nan 8.230 nan 0.000 0.531 54 T N 2.999 117.613 114.554 0.101 0.000 2.807 54 T HA 0.725 5.075 4.350 -0.000 0.000 0.279 54 T C -0.916 173.836 174.700 0.088 0.000 0.993 54 T CA -0.534 61.624 62.100 0.097 0.000 0.970 54 T CB 0.409 69.329 68.868 0.087 0.000 0.950 54 T HN 0.564 nan 8.240 nan 0.000 0.441 55 L N 3.953 125.232 121.223 0.094 0.000 2.322 55 L HA 0.572 4.912 4.340 -0.000 0.000 0.281 55 L C 0.379 177.274 176.870 0.042 0.000 1.014 55 L CA -1.092 53.794 54.840 0.077 0.000 0.815 55 L CB 1.408 43.529 42.059 0.104 0.000 1.247 55 L HN 0.701 nan 8.230 nan 0.000 0.421 56 N N 0.934 119.646 118.700 0.020 0.000 2.531 56 N HA 0.406 5.146 4.740 -0.000 0.000 0.301 56 N C -0.344 175.145 175.510 -0.036 0.000 1.310 56 N CA -0.997 52.053 53.050 0.001 0.000 0.949 56 N CB 0.397 38.888 38.487 0.007 0.000 1.111 56 N HN 0.473 nan 8.380 nan 0.000 0.565 57 R N 0.845 121.322 120.500 -0.037 0.000 2.570 57 R HA -0.041 4.299 4.340 -0.000 0.000 0.277 57 R C -0.449 175.813 176.300 -0.063 0.000 1.039 57 R CA 0.557 56.619 56.100 -0.063 0.000 1.065 57 R CB -0.400 29.882 30.300 -0.030 0.000 0.964 57 R HN 0.690 nan 8.270 nan 0.000 0.428 58 N N 0.520 119.143 118.700 -0.128 0.000 2.725 58 N HA -0.270 4.470 4.740 -0.000 0.000 0.249 58 N C -1.243 174.267 175.510 0.000 0.000 1.103 58 N CA 0.367 53.389 53.050 -0.046 0.000 0.707 58 N CB -0.634 37.901 38.487 0.080 0.000 1.043 58 N HN 0.615 nan 8.380 nan 0.000 0.553 59 A N 0.501 123.259 122.820 -0.103 0.000 2.306 59 A HA 0.713 5.033 4.320 -0.000 0.000 0.314 59 A C -0.218 177.434 177.584 0.113 0.000 1.164 59 A CA -0.436 51.617 52.037 0.026 0.000 0.822 59 A CB 1.130 20.143 19.000 0.022 0.000 1.130 59 A HN 0.212 nan 8.150 nan 0.000 0.496 60 L N 2.195 123.554 121.223 0.227 0.000 2.365 60 L HA 0.541 4.881 4.340 -0.000 0.000 0.273 60 L C -0.341 176.673 176.870 0.240 0.000 1.000 60 L CA -0.439 54.604 54.840 0.337 0.000 0.819 60 L CB 1.678 43.917 42.059 0.301 0.000 1.284 60 L HN 0.909 nan 8.230 nan 0.000 0.418 61 R N 5.132 125.811 120.500 0.298 0.000 2.215 61 R HA 0.356 4.696 4.340 -0.000 0.000 0.337 61 R C -0.283 176.143 176.300 0.211 0.000 1.010 61 R CA -0.653 55.578 56.100 0.218 0.000 0.871 61 R CB 0.661 31.092 30.300 0.218 0.000 1.134 61 R HN 0.681 nan 8.270 nan 0.000 0.477 62 R N 4.203 124.801 120.500 0.163 0.000 2.638 62 R HA 0.003 4.343 4.340 -0.000 0.000 0.268 62 R C -2.142 174.254 176.300 0.160 0.000 1.006 62 R CA -1.107 55.082 56.100 0.149 0.000 1.088 62 R CB -0.058 30.308 30.300 0.109 0.000 0.950 62 R HN 0.414 nan 8.270 nan 0.000 0.419 63 P HA -0.082 nan 4.420 nan 0.000 0.262 63 P C -0.668 176.636 177.300 0.007 0.000 1.182 63 P CA 0.682 63.842 63.100 0.100 0.000 0.761 63 P CB 0.727 32.523 31.700 0.159 0.000 0.795 64 S N 2.159 117.740 115.700 -0.199 0.000 2.643 64 S HA 0.829 5.299 4.470 -0.000 0.000 0.270 64 S C -1.524 173.051 174.600 -0.042 0.000 1.166 64 S CA -0.839 57.209 58.200 -0.254 0.000 0.815 64 S CB 1.396 64.167 63.200 -0.716 0.000 1.139 64 S HN 0.496 nan 8.310 nan 0.000 0.472 65 Y N -1.774 118.488 120.300 -0.063 0.000 2.609 65 Y HA 0.839 5.389 4.550 -0.000 0.000 0.336 65 Y C -0.842 175.156 175.900 0.164 0.000 1.129 65 Y CA -0.976 57.180 58.100 0.094 0.000 1.040 65 Y CB 1.011 39.499 38.460 0.047 0.000 1.310 65 Y HN 0.895 nan 8.280 nan 0.000 0.460 66 T N -0.362 114.365 114.554 0.288 0.000 2.916 66 T HA 0.296 4.646 4.350 -0.000 0.000 0.292 66 T C -0.159 174.657 174.700 0.193 0.000 1.064 66 T CA -1.104 61.136 62.100 0.232 0.000 1.011 66 T CB 1.384 70.362 68.868 0.184 0.000 1.152 66 T HN 0.815 nan 8.240 nan 0.000 0.510 67 N N 0.047 118.845 118.700 0.163 0.000 2.410 67 N HA 0.267 5.007 4.740 -0.000 0.000 0.231 67 N C 0.264 175.818 175.510 0.073 0.000 1.172 67 N CA -0.480 52.630 53.050 0.100 0.000 0.849 67 N CB 0.159 38.719 38.487 0.121 0.000 1.116 67 N HN 0.877 nan 8.380 nan 0.000 0.485 68 G N 0.135 108.980 108.800 0.075 0.000 2.660 68 G HA2 0.419 4.379 3.960 -0.000 0.000 0.290 68 G HA3 0.419 4.379 3.960 -0.000 0.000 0.290 68 G C -3.376 171.557 174.900 0.054 0.000 1.432 68 G CA -1.158 43.970 45.100 0.046 0.000 0.807 68 G HN -0.088 nan 8.290 nan 0.000 0.485 69 P HA 0.127 nan 4.420 nan 0.000 0.263 69 P C -0.551 176.748 177.300 -0.001 0.000 1.195 69 P CA 0.398 63.516 63.100 0.031 0.000 0.762 69 P CB 0.723 32.439 31.700 0.025 0.000 0.799 70 Q N 2.186 121.976 119.800 -0.016 0.000 2.365 70 Q HA 0.377 4.717 4.340 -0.000 0.000 0.269 70 Q C -0.998 174.938 176.000 -0.106 0.000 1.061 70 Q CA -0.703 55.063 55.803 -0.062 0.000 0.816 70 Q CB 1.726 30.437 28.738 -0.046 0.000 1.325 70 Q HN 0.355 nan 8.270 nan 0.000 0.446 71 E N 4.386 124.511 120.200 -0.125 0.000 2.255 71 E HA 0.344 4.694 4.350 -0.000 0.000 0.256 71 E C -1.353 175.192 176.600 -0.092 0.000 0.887 71 E CA -0.393 55.965 56.400 -0.071 0.000 0.782 71 E CB 0.995 30.723 29.700 0.047 0.000 1.214 71 E HN 0.569 nan 8.360 nan 0.000 0.417 72 I N 4.787 125.270 120.570 -0.145 0.000 2.321 72 I HA 0.238 4.408 4.170 -0.000 0.000 0.291 72 I C -0.680 175.418 176.117 -0.032 0.000 0.998 72 I CA -0.973 60.226 61.300 -0.168 0.000 1.227 72 I CB 0.668 38.411 38.000 -0.428 0.000 1.368 72 I HN 0.531 nan 8.210 nan 0.000 0.466 73 Y N 7.471 127.792 120.300 0.035 0.000 2.342 73 Y HA 0.531 5.081 4.550 -0.000 0.000 0.334 73 Y C -0.576 175.283 175.900 -0.069 0.000 1.067 73 Y CA -0.792 57.323 58.100 0.025 0.000 1.128 73 Y CB 1.153 39.706 38.460 0.154 0.000 1.200 73 Y HN 0.416 nan 8.280 nan 0.000 0.464 74 I N 6.276 126.256 120.570 -0.982 0.000 2.291 74 I HA 0.129 4.299 4.170 -0.000 0.000 0.290 74 I C 1.160 176.890 176.117 -0.646 0.000 1.050 74 I CA 0.383 61.295 61.300 -0.646 0.000 1.245 74 I CB 1.186 38.895 38.000 -0.485 0.000 1.405 74 I HN 0.811 nan 8.210 nan 0.000 0.478 75 Q N 5.567 125.261 119.800 -0.177 0.000 2.050 75 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 75 Q C 0.096 176.130 176.000 0.055 0.000 0.980 75 Q CA 1.465 57.340 55.803 0.120 0.000 0.840 75 Q CB 0.390 29.285 28.738 0.262 0.000 0.898 75 Q HN 0.785 nan 8.270 nan 0.000 0.424 76 Q N -2.790 117.032 119.800 0.036 0.000 2.522 76 Q HA 0.557 4.897 4.340 -0.000 0.000 0.285 76 Q C -0.697 175.343 176.000 0.065 0.000 0.982 76 Q CA -0.585 55.245 55.803 0.045 0.000 0.805 76 Q CB 1.632 30.412 28.738 0.069 0.000 1.457 76 Q HN 0.234 nan 8.270 nan 0.000 0.394 77 G N 0.887 109.719 108.800 0.053 0.000 2.710 77 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.668 77 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.668 77 G C -1.527 173.410 174.900 0.061 0.000 1.320 77 G CA -0.443 44.690 45.100 0.056 0.000 0.860 77 G HN 0.655 nan 8.290 nan 0.000 0.538 78 K N -0.390 119.981 120.400 -0.048 0.000 2.469 78 K HA 0.804 5.124 4.320 -0.000 0.000 0.254 78 K C 0.411 176.720 176.600 -0.485 0.000 0.939 78 K CA -0.191 55.943 56.287 -0.255 0.000 0.812 78 K CB 2.243 34.633 32.500 -0.183 0.000 1.301 78 K HN 1.604 nan 8.250 nan 0.000 0.433 79 G N 1.186 109.324 108.800 -1.102 0.000 2.500 79 G HA2 0.545 4.505 3.960 -0.000 0.000 0.299 79 G HA3 0.545 4.505 3.960 -0.000 0.000 0.299 79 G C -1.644 172.715 174.900 -0.902 0.000 1.242 79 G CA -0.785 43.799 45.100 -0.860 0.000 0.859 79 G HN 0.605 nan 8.290 nan 0.000 0.481 80 I N -2.248 118.176 120.570 -0.242 0.000 2.934 80 I HA 0.941 5.111 4.170 -0.000 0.000 0.306 80 I C -1.275 175.086 176.117 0.407 0.000 1.110 80 I CA -1.367 59.991 61.300 0.098 0.000 1.019 80 I CB 2.542 40.607 38.000 0.107 0.000 1.227 80 I HN 0.720 nan 8.210 nan 0.000 0.434 81 F N 1.459 121.470 119.950 0.102 0.000 2.596 81 F HA 0.918 5.445 4.527 -0.000 0.000 0.311 81 F C -0.735 174.829 175.800 -0.393 0.000 1.116 81 F CA -0.622 57.309 58.000 -0.114 0.000 0.957 81 F CB 1.587 40.673 39.000 0.142 0.000 1.250 81 F HN 0.721 nan 8.300 nan 0.000 0.444 82 G N 5.145 113.059 108.800 -1.476 0.000 2.482 82 G HA2 0.646 4.606 3.960 -0.000 0.000 0.317 82 G HA3 0.646 4.606 3.960 -0.000 0.000 0.317 82 G C -1.371 173.174 174.900 -0.592 0.000 1.241 82 G CA -1.171 43.265 45.100 -1.105 0.000 0.967 82 G HN 0.626 nan 8.290 nan 0.000 0.482 83 M N 1.071 120.540 119.600 -0.220 0.000 2.537 83 M HA 0.492 4.972 4.480 -0.000 0.000 0.324 83 M C -0.633 175.779 176.300 0.187 0.000 1.187 83 M CA -0.691 54.674 55.300 0.108 0.000 0.993 83 M CB 1.900 34.615 32.600 0.192 0.000 1.666 83 M HN 0.292 nan 8.290 nan 0.000 0.461 84 I N 2.094 122.808 120.570 0.241 0.000 2.668 84 I HA 0.235 4.405 4.170 -0.000 0.000 0.276 84 I C -1.073 175.147 176.117 0.171 0.000 1.139 84 I CA -0.442 60.980 61.300 0.204 0.000 1.133 84 I CB 0.402 38.516 38.000 0.191 0.000 1.327 84 I HN 0.519 nan 8.210 nan 0.000 0.520 85 Y N 7.515 127.859 120.300 0.075 0.000 2.377 85 Y HA 0.313 4.863 4.550 -0.000 0.000 0.330 85 Y C -1.307 174.615 175.900 0.036 0.000 1.108 85 Y CA -1.295 56.834 58.100 0.048 0.000 1.308 85 Y CB 0.759 39.240 38.460 0.035 0.000 1.216 85 Y HN 0.372 nan 8.280 nan 0.000 0.518 111 H N -0.121 118.953 119.070 0.006 0.000 2.942 111 H HA 0.588 5.144 4.556 -0.000 0.000 0.316 111 H C -0.690 174.653 175.328 0.025 0.000 1.323 111 H CA -0.731 55.329 56.048 0.020 0.000 1.144 111 H CB 0.526 30.300 29.762 0.020 0.000 1.866 111 H HN 0.107 nan 8.280 nan 0.000 0.545 112 Q N 0.032 119.997 119.800 0.275 0.000 2.222 112 Q HA 0.273 4.613 4.340 -0.000 0.000 0.211 112 Q C -0.296 175.765 176.000 0.102 0.000 1.013 112 Q CA -1.081 54.822 55.803 0.166 0.000 0.993 112 Q CB 0.808 29.629 28.738 0.138 0.000 1.151 112 Q HN 0.364 nan 8.270 nan 0.000 0.544 113 K N 1.752 122.138 120.400 -0.024 0.000 2.349 113 K HA 0.236 4.556 4.320 -0.000 0.000 0.288 113 K C -0.778 175.460 176.600 -0.603 0.000 1.058 113 K CA 0.141 56.268 56.287 -0.266 0.000 0.953 113 K CB 0.001 32.349 32.500 -0.253 0.000 0.997 113 K HN 0.443 nan 8.250 nan 0.000 0.477 114 I N 5.251 125.449 120.570 -0.620 0.000 2.359 114 I HA 0.203 4.373 4.170 -0.000 0.000 0.294 114 I C -0.472 175.169 176.117 -0.793 0.000 0.987 114 I CA -0.907 60.005 61.300 -0.646 0.000 1.225 114 I CB 0.678 38.506 38.000 -0.287 0.000 1.366 114 I HN 0.408 nan 8.210 nan 0.000 0.466 115 Y N 3.860 124.013 120.300 -0.244 0.000 2.409 115 Y HA 0.382 4.932 4.550 -0.000 0.000 0.339 115 Y C 0.033 176.014 175.900 0.135 0.000 1.033 115 Y CA -0.822 57.278 58.100 -0.001 0.000 1.094 115 Y CB 1.066 39.628 38.460 0.169 0.000 1.210 115 Y HN 0.506 nan 8.280 nan 0.000 0.456 116 N N 2.193 121.035 118.700 0.236 0.000 2.508 116 N HA 0.595 5.335 4.740 -0.000 0.000 0.285 116 N C -1.351 174.302 175.510 0.237 0.000 1.144 116 N CA -0.622 52.509 53.050 0.134 0.000 0.978 116 N CB 1.119 39.621 38.487 0.024 0.000 1.180 116 N HN 0.487 nan 8.380 nan 0.000 0.484 117 F N -1.901 118.104 119.950 0.092 0.000 2.629 117 F HA 0.787 5.314 4.527 -0.000 0.000 0.316 117 F C -0.731 175.047 175.800 -0.037 0.000 1.081 117 F CA -1.258 56.746 58.000 0.007 0.000 0.954 117 F CB 1.254 40.233 39.000 -0.036 0.000 1.337 117 F HN 0.272 nan 8.300 nan 0.000 0.474 118 R N -0.602 120.026 120.500 0.213 0.000 2.885 118 R HA 0.438 4.778 4.340 -0.000 0.000 0.260 118 R C -1.448 174.886 176.300 0.057 0.000 1.107 118 R CA -1.271 54.874 56.100 0.074 0.000 0.978 118 R CB 0.663 30.948 30.300 -0.024 0.000 1.227 118 R HN 0.658 nan 8.270 nan 0.000 0.473 119 E N 0.396 120.578 120.200 -0.030 0.000 2.413 119 E HA 0.281 4.631 4.350 -0.000 0.000 0.263 119 E C 0.448 176.913 176.600 -0.225 0.000 1.015 119 E CA 0.874 57.201 56.400 -0.122 0.000 0.916 119 E CB 0.348 29.997 29.700 -0.086 0.000 0.947 119 E HN 0.804 nan 8.360 nan 0.000 0.440 120 G N 2.610 111.173 108.800 -0.396 0.000 2.176 120 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.253 120 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.253 120 G C -0.264 174.429 174.900 -0.345 0.000 0.979 120 G CA -0.050 44.822 45.100 -0.380 0.000 0.641 120 G HN 0.560 nan 8.290 nan 0.000 0.530 121 D N 0.131 120.311 120.400 -0.367 0.000 2.308 121 D HA 0.493 5.133 4.640 -0.000 0.000 0.251 121 D C 0.126 176.226 176.300 -0.333 0.000 1.127 121 D CA -0.131 53.686 54.000 -0.305 0.000 0.876 121 D CB 1.633 42.298 40.800 -0.225 0.000 1.176 121 D HN 0.230 nan 8.370 nan 0.000 0.446 122 L N 4.277 125.378 121.223 -0.204 0.000 2.276 122 L HA 0.418 4.758 4.340 -0.000 0.000 0.286 122 L C -0.864 175.943 176.870 -0.106 0.000 1.024 122 L CA -0.331 54.478 54.840 -0.051 0.000 0.826 122 L CB 0.595 42.730 42.059 0.128 0.000 1.211 122 L HN 0.287 nan 8.230 nan 0.000 0.422 123 I N 5.064 125.505 120.570 -0.215 0.000 2.331 123 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 123 I C 0.345 176.379 176.117 -0.138 0.000 0.998 123 I CA -0.476 60.632 61.300 -0.319 0.000 1.267 123 I CB 1.608 39.115 38.000 -0.822 0.000 1.386 123 I HN 0.750 nan 8.210 nan 0.000 0.476 124 A N 6.984 129.809 122.820 0.008 0.000 2.269 124 A HA 0.570 4.890 4.320 -0.000 0.000 0.302 124 A C -0.357 177.134 177.584 -0.155 0.000 1.266 124 A CA -0.386 51.591 52.037 -0.099 0.000 0.894 124 A CB 0.433 19.277 19.000 -0.260 0.000 1.147 124 A HN 0.491 nan 8.150 nan 0.000 0.537 125 V N 6.122 125.938 119.914 -0.164 0.000 2.277 125 V HA 0.224 4.344 4.120 -0.000 0.000 0.269 125 V C -2.305 173.775 176.094 -0.022 0.000 1.036 125 V CA -1.613 60.612 62.300 -0.124 0.000 0.821 125 V CB 0.804 32.474 31.823 -0.254 0.000 1.052 125 V HN 0.739 nan 8.190 nan 0.000 0.462 126 P HA 0.020 nan 4.420 nan 0.000 0.265 126 P C 0.402 177.801 177.300 0.166 0.000 1.187 126 P CA 0.282 63.454 63.100 0.120 0.000 0.766 126 P CB 0.146 31.907 31.700 0.102 0.000 0.820 127 T N 2.852 117.512 114.554 0.176 0.000 2.819 127 T HA 0.186 4.535 4.350 -0.000 0.000 0.282 127 T C 1.573 176.345 174.700 0.121 0.000 1.013 127 T CA 1.442 63.624 62.100 0.137 0.000 1.159 127 T CB -0.611 68.324 68.868 0.111 0.000 1.007 127 T HN 0.868 nan 8.240 nan 0.000 0.514 128 G N 2.228 111.102 108.800 0.124 0.000 2.212 128 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.266 128 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.266 128 G C 0.351 175.267 174.900 0.027 0.000 0.978 128 G CA 0.055 45.199 45.100 0.074 0.000 0.632 128 G HN 0.828 nan 8.290 nan 0.000 0.537 129 V N 1.793 121.773 119.914 0.110 0.000 2.529 129 V HA 0.465 4.585 4.120 -0.000 0.000 0.292 129 V C 1.144 177.406 176.094 0.281 0.000 1.028 129 V CA 0.315 62.695 62.300 0.133 0.000 1.074 129 V CB 0.920 32.883 31.823 0.233 0.000 0.958 129 V HN 1.074 nan 8.190 nan 0.000 0.481 130 A N 7.765 130.707 122.820 0.204 0.000 2.354 130 A HA 0.735 5.055 4.320 -0.000 0.000 0.269 130 A C -0.304 177.514 177.584 0.389 0.000 1.109 130 A CA -0.477 51.732 52.037 0.288 0.000 0.800 130 A CB 0.546 19.657 19.000 0.186 0.000 1.045 130 A HN 1.042 nan 8.150 nan 0.000 0.489 131 W N 1.350 122.795 121.300 0.241 0.000 3.075 131 W HA 0.738 5.398 4.660 -0.000 0.000 0.334 131 W C -1.681 175.014 176.519 0.293 0.000 1.243 131 W CA -1.329 56.138 57.345 0.203 0.000 1.170 131 W CB 0.502 30.080 29.460 0.197 0.000 1.452 131 W HN 0.916 nan 8.180 nan 0.000 0.572 132 W N 1.530 122.974 121.300 0.241 0.000 3.031 132 W HA 0.803 5.463 4.660 -0.000 0.000 0.337 132 W C -1.947 174.839 176.519 0.446 0.000 1.187 132 W CA -1.823 55.589 57.345 0.111 0.000 1.166 132 W CB 1.447 30.953 29.460 0.076 0.000 1.437 132 W HN 0.458 nan 8.180 nan 0.000 0.551 133 M N 2.694 122.621 119.600 0.545 0.000 2.518 133 M HA 0.552 5.032 4.480 -0.000 0.000 0.300 133 M C -2.215 174.464 176.300 0.633 0.000 1.175 133 M CA -0.757 54.877 55.300 0.557 0.000 0.890 133 M CB 3.374 36.338 32.600 0.606 0.000 1.710 133 M HN 0.538 nan 8.290 nan 0.000 0.453 134 Y N 2.746 123.304 120.300 0.429 0.000 2.524 134 Y HA 0.611 5.161 4.550 -0.000 0.000 0.347 134 Y C -1.639 174.388 175.900 0.212 0.000 1.005 134 Y CA -0.770 57.531 58.100 0.336 0.000 1.025 134 Y CB 1.667 40.360 38.460 0.387 0.000 1.275 134 Y HN 0.762 nan 8.280 nan 0.000 0.460 135 N N 2.890 121.186 118.700 -0.672 0.000 2.249 135 N HA 0.249 4.988 4.740 -0.000 0.000 0.296 135 N C -1.321 173.717 175.510 -0.786 0.000 1.051 135 N CA -0.457 52.296 53.050 -0.494 0.000 0.815 135 N CB 1.768 40.138 38.487 -0.194 0.000 1.487 135 N HN 0.814 nan 8.380 nan 0.000 0.475 136 N N 0.841 119.302 118.700 -0.399 0.000 2.143 136 N HA 0.138 4.878 4.740 -0.000 0.000 0.222 136 N C -0.994 174.462 175.510 -0.090 0.000 1.264 136 N CA 0.035 52.959 53.050 -0.210 0.000 0.897 136 N CB 0.531 39.037 38.487 0.031 0.000 1.092 136 N HN 0.477 nan 8.380 nan 0.000 0.516 137 E N -0.141 120.003 120.200 -0.093 0.000 2.302 137 E HA 0.161 4.511 4.350 -0.000 0.000 0.255 137 E C 0.082 176.659 176.600 -0.039 0.000 1.099 137 E CA -0.431 55.939 56.400 -0.050 0.000 0.929 137 E CB 0.626 30.297 29.700 -0.047 0.000 1.203 137 E HN 0.124 nan 8.360 nan 0.000 0.459 138 D N 0.521 120.909 120.400 -0.020 0.000 2.149 138 D HA -0.053 4.587 4.640 -0.000 0.000 0.201 138 D C 0.014 176.311 176.300 -0.005 0.000 0.972 138 D CA 1.008 55.002 54.000 -0.010 0.000 0.835 138 D CB 0.067 40.865 40.800 -0.003 0.000 0.966 138 D HN 0.379 nan 8.370 nan 0.000 0.476 139 T N 2.861 117.413 114.554 -0.004 0.000 2.765 139 T HA 0.205 4.555 4.350 -0.000 0.000 0.284 139 T C -2.428 172.278 174.700 0.010 0.000 0.946 139 T CA -1.346 60.758 62.100 0.007 0.000 1.185 139 T CB 0.719 69.591 68.868 0.006 0.000 0.887 139 T HN -0.067 nan 8.240 nan 0.000 0.532 140 P HA 0.208 nan 4.420 nan 0.000 0.269 140 P C -0.280 177.056 177.300 0.061 0.000 1.209 140 P CA -0.597 62.525 63.100 0.035 0.000 0.776 140 P CB 0.488 32.214 31.700 0.043 0.000 0.876 141 V N 3.819 123.784 119.914 0.085 0.000 2.498 141 V HA 0.156 4.276 4.120 -0.000 0.000 0.279 141 V C 0.161 176.324 176.094 0.115 0.000 1.048 141 V CA -0.091 62.293 62.300 0.139 0.000 0.967 141 V CB 1.363 33.334 31.823 0.247 0.000 0.988 141 V HN 0.213 nan 8.190 nan 0.000 0.473 142 V N 5.101 125.075 119.914 0.099 0.000 2.349 142 V HA 0.659 4.779 4.120 -0.000 0.000 0.284 142 V C 0.212 176.341 176.094 0.058 0.000 1.014 142 V CA -0.527 61.833 62.300 0.099 0.000 0.826 142 V CB 1.475 33.375 31.823 0.129 0.000 1.009 142 V HN 0.924 nan 8.190 nan 0.000 0.431 143 A N 4.840 127.683 122.820 0.038 0.000 2.277 143 A HA 0.734 5.054 4.320 -0.000 0.000 0.318 143 A C -0.527 177.060 177.584 0.005 0.000 1.339 143 A CA -0.479 51.537 52.037 -0.034 0.000 0.875 143 A CB 1.331 20.274 19.000 -0.094 0.000 1.158 143 A HN 0.798 nan 8.150 nan 0.000 0.514 144 V N 3.781 123.704 119.914 0.015 0.000 2.509 144 V HA 0.791 4.911 4.120 -0.000 0.000 0.284 144 V C 0.160 176.212 176.094 -0.069 0.000 1.047 144 V CA 0.655 62.908 62.300 -0.078 0.000 0.952 144 V CB 1.502 33.105 31.823 -0.366 0.000 0.988 144 V HN 1.374 nan 8.190 nan 0.000 0.469 145 S N 6.588 122.169 115.700 -0.200 0.000 2.638 145 S HA 0.782 5.252 4.470 -0.000 0.000 0.274 145 S C -0.838 173.474 174.600 -0.480 0.000 1.157 145 S CA -0.739 57.264 58.200 -0.328 0.000 0.826 145 S CB 1.726 64.822 63.200 -0.173 0.000 1.139 145 S HN 1.337 nan 8.310 nan 0.000 0.474 146 I N -1.474 118.770 120.570 -0.544 0.000 2.647 146 I HA 0.713 4.883 4.170 -0.000 0.000 0.295 146 I C -1.478 174.518 176.117 -0.202 0.000 1.078 146 I CA -1.324 59.733 61.300 -0.404 0.000 1.048 146 I CB 1.633 39.314 38.000 -0.531 0.000 1.239 146 I HN 0.653 nan 8.210 nan 0.000 0.421 147 I N 4.238 124.731 120.570 -0.129 0.000 2.355 147 I HA 0.251 4.421 4.170 -0.000 0.000 0.288 147 I C -0.716 175.347 176.117 -0.089 0.000 0.999 147 I CA -0.266 60.984 61.300 -0.083 0.000 1.163 147 I CB 1.422 39.372 38.000 -0.083 0.000 1.316 147 I HN 0.598 nan 8.210 nan 0.000 0.454 148 D N 4.928 125.293 120.400 -0.058 0.000 2.402 148 D HA 0.033 4.673 4.640 -0.000 0.000 0.235 148 D C 1.346 177.624 176.300 -0.038 0.000 1.226 148 D CA -0.186 53.788 54.000 -0.042 0.000 0.918 148 D CB 0.882 41.667 40.800 -0.025 0.000 1.043 148 D HN 0.638 nan 8.370 nan 0.000 0.506 149 T N 0.478 115.000 114.554 -0.054 0.000 3.160 149 T HA -0.019 4.330 4.350 -0.000 0.000 0.257 149 T C 1.023 175.707 174.700 -0.028 0.000 1.147 149 T CA 0.124 62.193 62.100 -0.051 0.000 1.064 149 T CB -0.257 68.560 68.868 -0.085 0.000 0.949 149 T HN 0.181 nan 8.240 nan 0.000 0.526 150 N N 0.854 119.542 118.700 -0.020 0.000 2.328 150 N HA 0.273 5.013 4.740 -0.000 0.000 0.247 150 N C -0.315 175.191 175.510 -0.008 0.000 1.165 150 N CA -0.210 52.834 53.050 -0.011 0.000 0.873 150 N CB 0.647 39.128 38.487 -0.010 0.000 1.125 150 N HN 0.268 nan 8.380 nan 0.000 0.513 151 S N -0.193 115.503 115.700 -0.007 0.000 2.610 151 S HA 0.196 4.666 4.470 -0.000 0.000 0.273 151 S C 1.168 175.767 174.600 -0.002 0.000 1.274 151 S CA -0.558 57.640 58.200 -0.003 0.000 1.023 151 S CB 0.620 63.822 63.200 0.002 0.000 0.962 151 S HN 0.163 nan 8.310 nan 0.000 0.523 152 L N 3.100 124.320 121.223 -0.005 0.000 2.191 152 L HA 0.054 4.394 4.340 -0.000 0.000 0.212 152 L C 2.297 179.164 176.870 -0.006 0.000 1.103 152 L CA 1.658 56.493 54.840 -0.009 0.000 0.769 152 L CB -0.639 41.410 42.059 -0.017 0.000 0.908 152 L HN 0.702 nan 8.230 nan 0.000 0.438 153 E N -0.994 119.206 120.200 0.000 0.000 2.285 153 E HA -0.084 4.265 4.350 -0.000 0.000 0.194 153 E C 0.543 177.152 176.600 0.016 0.000 0.997 153 E CA 0.100 56.505 56.400 0.009 0.000 0.845 153 E CB -0.331 29.385 29.700 0.025 0.000 0.782 153 E HN 0.352 nan 8.360 nan 0.000 0.491 154 N N 1.811 120.520 118.700 0.014 0.000 2.437 154 N HA -0.009 4.731 4.740 -0.000 0.000 0.243 154 N C 0.296 175.815 175.510 0.016 0.000 1.041 154 N CA 0.157 53.218 53.050 0.019 0.000 0.940 154 N CB 0.625 39.120 38.487 0.013 0.000 1.133 154 N HN -0.071 nan 8.380 nan 0.000 0.506 155 Q N 2.730 122.542 119.800 0.020 0.000 2.319 155 Q HA 0.176 4.516 4.340 -0.000 0.000 0.202 155 Q C 0.724 176.740 176.000 0.027 0.000 0.896 155 Q CA 0.085 55.900 55.803 0.019 0.000 0.942 155 Q CB 0.807 29.553 28.738 0.014 0.000 1.083 155 Q HN 0.607 nan 8.270 nan 0.000 0.510 156 L N 0.494 121.740 121.223 0.038 0.000 2.338 156 L HA 0.076 4.416 4.340 -0.000 0.000 0.202 156 L C 0.374 177.263 176.870 0.033 0.000 1.208 156 L CA 0.517 55.386 54.840 0.048 0.000 2.369 156 L CB -0.105 42.001 42.059 0.078 0.000 2.113 156 L HN 0.205 nan 8.230 nan 0.000 1.047 157 D N -2.900 117.517 120.400 0.029 0.000 2.744 157 D HA 0.128 4.768 4.640 -0.000 0.000 0.304 157 D C -0.019 176.282 176.300 0.002 0.000 1.179 157 D CA -0.649 53.360 54.000 0.015 0.000 1.024 157 D CB 0.553 41.363 40.800 0.017 0.000 1.453 157 D HN 0.339 nan 8.370 nan 0.000 0.529 158 Q N -1.036 118.761 119.800 -0.005 0.000 2.488 158 Q HA 0.063 4.403 4.340 -0.000 0.000 0.211 158 Q C 0.254 176.227 176.000 -0.046 0.000 0.967 158 Q CA 0.372 56.162 55.803 -0.022 0.000 0.926 158 Q CB -0.062 28.667 28.738 -0.014 0.000 0.992 158 Q HN 0.236 nan 8.270 nan 0.000 0.506 159 M N 3.736 123.316 119.600 -0.034 0.000 2.251 159 M HA 0.212 4.691 4.480 -0.000 0.000 0.346 159 M C -2.276 173.960 176.300 -0.107 0.000 1.499 159 M CA -2.708 52.563 55.300 -0.048 0.000 1.128 159 M CB 0.573 33.171 32.600 -0.004 0.000 1.809 159 M HN 0.114 nan 8.290 nan 0.000 0.464 160 P HA 0.202 nan 4.420 nan 0.000 0.268 160 P C -1.247 175.861 177.300 -0.320 0.000 1.204 160 P CA -0.019 62.797 63.100 -0.473 0.000 0.768 160 P CB 0.277 31.351 31.700 -1.043 0.000 0.842 161 R N 1.383 121.789 120.500 -0.156 0.000 2.523 161 R HA 0.532 4.872 4.340 -0.000 0.000 0.278 161 R C -0.913 175.408 176.300 0.034 0.000 1.150 161 R CA -1.046 55.048 56.100 -0.011 0.000 0.987 161 R CB 1.548 31.782 30.300 -0.111 0.000 1.232 161 R HN 0.315 nan 8.270 nan 0.000 0.424 162 R N 2.944 123.486 120.500 0.070 0.000 2.428 162 R HA 0.423 4.763 4.340 -0.000 0.000 0.294 162 R C -1.227 174.901 176.300 -0.287 0.000 1.000 162 R CA -0.465 55.622 56.100 -0.022 0.000 0.960 162 R CB 0.815 31.095 30.300 -0.035 0.000 1.076 162 R HN 0.539 nan 8.270 nan 0.000 0.475 163 F N 4.131 123.760 119.950 -0.535 0.000 2.375 163 F HA 0.322 4.849 4.527 0.000 0.000 0.361 163 F C -0.686 174.757 175.800 -0.595 0.000 1.117 163 F CA -0.650 56.989 58.000 -0.603 0.000 1.037 163 F CB 0.811 39.157 39.000 -1.089 0.000 1.192 163 F HN 0.398 nan 8.300 nan 0.000 0.452 164 Y N 3.076 123.342 120.300 -0.056 0.000 2.316 164 Y HA 0.216 4.766 4.550 -0.000 0.000 0.331 164 Y C 1.002 176.942 175.900 0.066 0.000 1.083 164 Y CA -0.328 57.767 58.100 -0.008 0.000 1.206 164 Y CB 1.098 39.540 38.460 -0.031 0.000 1.195 164 Y HN 0.506 nan 8.280 nan 0.000 0.497 165 L N 2.746 124.116 121.223 0.246 0.000 2.156 165 L HA 0.137 4.477 4.340 -0.000 0.000 0.208 165 L C 0.792 177.769 176.870 0.179 0.000 1.095 165 L CA 1.071 56.051 54.840 0.233 0.000 0.770 165 L CB -0.361 41.825 42.059 0.211 0.000 0.914 165 L HN 0.711 nan 8.230 nan 0.000 0.439 166 A N -2.395 120.520 122.820 0.158 0.000 2.587 166 A HA 0.701 5.021 4.320 -0.000 0.000 0.293 166 A C -0.136 177.468 177.584 0.034 0.000 1.087 166 A CA -0.155 51.931 52.037 0.081 0.000 0.692 166 A CB 0.897 19.924 19.000 0.045 0.000 1.291 166 A HN 0.346 nan 8.150 nan 0.000 0.407 167 G N 0.816 109.613 108.800 -0.005 0.000 2.722 167 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.686 167 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.686 167 G C -0.925 173.934 174.900 -0.069 0.000 1.282 167 G CA -0.502 44.569 45.100 -0.049 0.000 0.817 167 G HN 0.920 nan 8.290 nan 0.000 0.605 168 N N 2.371 121.028 118.700 -0.072 0.000 2.414 168 N HA 0.547 5.287 4.740 -0.000 0.000 0.256 168 N C 0.214 175.658 175.510 -0.109 0.000 1.029 168 N CA 0.168 53.173 53.050 -0.076 0.000 0.948 168 N CB 1.416 39.869 38.487 -0.057 0.000 1.102 168 N HN 0.988 nan 8.380 nan 0.000 0.496 169 Q N 0.667 120.388 119.800 -0.133 0.000 2.849 169 Q HA 0.100 4.440 4.340 -0.000 0.000 0.267 169 Q C -1.616 174.287 176.000 -0.162 0.000 0.957 169 Q CA -0.739 54.966 55.803 -0.164 0.000 0.856 169 Q CB 0.637 29.232 28.738 -0.239 0.000 1.740 169 Q HN 0.576 nan 8.270 nan 0.000 0.441 170 E N 1.357 121.474 120.200 -0.139 0.000 2.249 170 E HA 0.313 4.663 4.350 -0.000 0.000 0.280 170 E C -0.173 176.369 176.600 -0.096 0.000 1.016 170 E CA -0.803 55.534 56.400 -0.105 0.000 0.830 170 E CB 1.527 31.171 29.700 -0.095 0.000 1.081 170 E HN 0.574 nan 8.360 nan 0.000 0.395 171 Q N 2.668 122.461 119.800 -0.012 0.000 2.304 171 Q HA -0.119 4.221 4.340 -0.000 0.000 0.301 171 Q C -0.094 175.907 176.000 0.002 0.000 1.063 171 Q CA 0.436 56.305 55.803 0.109 0.000 0.947 171 Q CB 0.678 29.468 28.738 0.086 0.000 1.201 171 Q HN 0.667 nan 8.270 nan 0.000 0.389 172 E N 3.054 123.236 120.200 -0.029 0.000 2.136 172 E HA -0.212 4.138 4.350 -0.000 0.000 0.202 172 E C 0.627 177.006 176.600 -0.368 0.000 1.019 172 E CA 2.027 58.256 56.400 -0.284 0.000 0.819 172 E CB -0.209 29.157 29.700 -0.557 0.000 0.739 172 E HN 0.653 nan 8.360 nan 0.000 0.458 173 F N 0.123 120.114 119.950 0.069 0.000 2.660 173 F HA 0.166 4.692 4.527 -0.000 0.000 0.302 173 F C 1.578 177.382 175.800 0.007 0.000 1.103 173 F CA -0.161 57.923 58.000 0.140 0.000 1.340 173 F CB 0.087 39.203 39.000 0.194 0.000 1.048 173 F HN 0.035 nan 8.300 nan 0.000 0.551 174 L N 0.711 121.950 121.223 0.027 0.000 2.141 174 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 174 L C 2.542 179.345 176.870 -0.111 0.000 1.094 174 L CA 1.707 56.526 54.840 -0.034 0.000 0.763 174 L CB -0.466 41.553 42.059 -0.065 0.000 0.908 174 L HN 0.108 nan 8.230 nan 0.000 0.437 175 K N 0.293 120.519 120.400 -0.289 0.000 2.113 175 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 175 K C 1.874 178.258 176.600 -0.361 0.000 1.047 175 K CA 1.779 57.808 56.287 -0.430 0.000 0.928 175 K CB -0.363 31.696 32.500 -0.734 0.000 0.716 175 K HN 0.432 nan 8.250 nan 0.000 0.446 176 Y N 0.396 120.733 120.300 0.062 0.000 2.517 176 Y HA 0.115 4.665 4.550 -0.000 0.000 0.281 176 Y C 2.490 178.416 175.900 0.044 0.000 1.125 176 Y CA 0.312 58.452 58.100 0.066 0.000 1.283 176 Y CB -0.270 38.261 38.460 0.118 0.000 1.042 176 Y HN 0.176 nan 8.280 nan 0.000 0.547 177 Q N 0.840 120.718 119.800 0.131 0.000 2.020 177 Q HA -0.117 4.223 4.340 -0.000 0.000 0.198 177 Q C 1.010 177.037 176.000 0.044 0.000 0.974 177 Q CA 0.937 56.784 55.803 0.073 0.000 0.829 177 Q CB 0.132 28.892 28.738 0.035 0.000 0.894 177 Q HN 0.618 nan 8.270 nan 0.000 0.433 199 G N -0.444 108.320 108.800 -0.059 0.000 2.699 199 G HA2 0.376 4.336 3.960 -0.000 0.000 0.686 199 G HA3 0.376 4.336 3.960 -0.000 0.000 0.686 199 G C 0.117 175.008 174.900 -0.015 0.000 1.301 199 G CA 0.340 45.413 45.100 -0.045 0.000 0.816 199 G HN 1.923 nan 8.290 nan 0.000 0.595 200 S N -0.635 115.074 115.700 0.015 0.000 2.655 200 S HA 0.611 5.081 4.470 -0.000 0.000 0.265 200 S C 2.167 176.799 174.600 0.054 0.000 1.240 200 S CA 0.057 58.303 58.200 0.076 0.000 0.986 200 S CB 0.960 64.225 63.200 0.108 0.000 0.985 200 S HN 1.825 nan 8.310 nan 0.000 0.562 201 I N -1.750 118.885 120.570 0.108 0.000 2.454 201 I HA -0.066 4.104 4.170 -0.000 0.000 0.254 201 I C 1.744 177.891 176.117 0.051 0.000 1.156 201 I CA 1.175 62.529 61.300 0.091 0.000 1.433 201 I CB -0.530 37.612 38.000 0.236 0.000 1.082 201 I HN 0.371 nan 8.210 nan 0.000 0.432 202 L N 1.795 123.111 121.223 0.156 0.000 2.131 202 L HA -0.052 4.288 4.340 -0.000 0.000 0.206 202 L C 2.641 179.603 176.870 0.153 0.000 1.087 202 L CA 1.903 56.893 54.840 0.251 0.000 0.767 202 L CB -0.835 41.356 42.059 0.219 0.000 0.917 202 L HN 0.501 nan 8.230 nan 0.000 0.441 203 S N -1.660 114.071 115.700 0.052 0.000 2.786 203 S HA 0.093 4.563 4.470 -0.000 0.000 0.223 203 S C 1.500 176.079 174.600 -0.035 0.000 0.956 203 S CA 0.364 58.575 58.200 0.018 0.000 0.961 203 S CB -0.541 62.660 63.200 0.000 0.000 0.784 203 S HN 0.356 nan 8.310 nan 0.000 0.519 204 G N -0.296 108.427 108.800 -0.130 0.000 3.062 204 G HA2 0.378 4.338 3.960 -0.000 0.000 0.228 204 G HA3 0.378 4.338 3.960 -0.000 0.000 0.228 204 G C -0.029 174.711 174.900 -0.266 0.000 1.094 204 G CA -0.385 44.580 45.100 -0.225 0.000 0.782 204 G HN 0.415 nan 8.290 nan 0.000 0.541 205 F N 0.698 120.666 119.950 0.030 0.000 2.370 205 F HA 0.501 5.028 4.527 -0.000 0.000 0.319 205 F C 1.015 176.798 175.800 -0.028 0.000 1.129 205 F CA -0.574 57.430 58.000 0.007 0.000 1.109 205 F CB 1.072 40.139 39.000 0.112 0.000 1.262 205 F HN -0.285 nan 8.300 nan 0.000 0.534 206 T N 2.271 116.908 114.554 0.139 0.000 2.884 206 T HA 0.102 4.451 4.350 -0.000 0.000 0.298 206 T C 1.157 175.945 174.700 0.146 0.000 0.998 206 T CA -0.418 61.701 62.100 0.032 0.000 1.124 206 T CB 0.380 69.154 68.868 -0.157 0.000 0.931 206 T HN 0.496 nan 8.240 nan 0.000 0.531 207 L N 4.430 125.722 121.223 0.116 0.000 2.197 207 L HA -0.116 4.223 4.340 -0.000 0.000 0.215 207 L C 2.266 179.230 176.870 0.157 0.000 1.095 207 L CA 1.863 56.777 54.840 0.123 0.000 0.764 207 L CB -0.597 41.508 42.059 0.076 0.000 0.897 207 L HN 0.717 nan 8.230 nan 0.000 0.436 208 E N -2.187 118.127 120.200 0.190 0.000 2.230 208 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 208 E C 2.229 179.031 176.600 0.338 0.000 0.987 208 E CA 0.708 57.244 56.400 0.227 0.000 0.841 208 E CB -0.696 29.138 29.700 0.223 0.000 0.783 208 E HN 0.349 nan 8.360 nan 0.000 0.481 209 F N 1.318 121.319 119.950 0.084 0.000 2.146 209 F HA -0.071 4.456 4.527 0.000 0.000 0.298 209 F C 2.119 177.931 175.800 0.020 0.000 1.096 209 F CA 0.543 58.554 58.000 0.018 0.000 1.275 209 F CB -0.363 38.603 39.000 -0.056 0.000 1.008 209 F HN -0.022 nan 8.300 nan 0.000 0.480 210 L N -0.066 121.321 121.223 0.273 0.000 2.056 210 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 210 L C 2.310 179.359 176.870 0.298 0.000 1.078 210 L CA 1.467 56.481 54.840 0.290 0.000 0.749 210 L CB -1.566 40.616 42.059 0.206 0.000 0.901 210 L HN 0.194 nan 8.230 nan 0.000 0.433 211 E N -1.092 119.233 120.200 0.209 0.000 2.049 211 E HA -0.298 4.052 4.350 -0.000 0.000 0.198 211 E C 2.299 179.013 176.600 0.190 0.000 1.007 211 E CA 1.538 58.039 56.400 0.167 0.000 0.809 211 E CB -0.012 29.766 29.700 0.130 0.000 0.749 211 E HN 0.431 nan 8.360 nan 0.000 0.450 212 H N -0.055 119.047 119.070 0.054 0.000 2.333 212 H HA 0.043 4.599 4.556 -0.000 0.000 0.302 212 H C 1.776 177.082 175.328 -0.037 0.000 1.075 212 H CA 1.811 57.850 56.048 -0.015 0.000 1.348 212 H CB -0.532 29.180 29.762 -0.084 0.000 1.393 212 H HN 0.207 nan 8.280 nan 0.000 0.509 213 A N 0.268 123.111 122.820 0.039 0.000 1.849 213 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 213 A C 2.376 179.873 177.584 -0.144 0.000 1.202 213 A CA 1.818 53.767 52.037 -0.147 0.000 0.629 213 A CB -1.394 17.494 19.000 -0.187 0.000 0.834 213 A HN 0.412 nan 8.150 nan 0.000 0.447 214 F N 0.481 120.425 119.950 -0.010 0.000 2.661 214 F HA 0.083 4.610 4.527 -0.000 0.000 0.298 214 F C 1.558 177.365 175.800 0.013 0.000 1.137 214 F CA 0.999 59.001 58.000 0.003 0.000 1.454 214 F CB -0.005 39.003 39.000 0.013 0.000 1.103 214 F HN 0.376 nan 8.300 nan 0.000 0.577 215 S N 0.347 116.155 115.700 0.180 0.000 3.667 215 S HA -0.119 4.351 4.470 -0.000 0.000 0.405 215 S C -0.492 174.168 174.600 0.101 0.000 0.913 215 S CA 0.071 58.340 58.200 0.114 0.000 1.288 215 S CB -2.324 60.917 63.200 0.069 0.000 0.905 215 S HN 0.609 nan 8.310 nan 0.000 0.550 216 V N -1.035 118.946 119.914 0.112 0.000 3.160 216 V HA 0.926 5.046 4.120 -0.000 0.000 0.310 216 V C 0.011 176.138 176.094 0.054 0.000 1.181 216 V CA -0.791 61.553 62.300 0.074 0.000 1.047 216 V CB 1.508 33.372 31.823 0.069 0.000 1.068 216 V HN 0.755 nan 8.190 nan 0.000 0.441 217 D N -0.062 120.357 120.400 0.031 0.000 2.344 217 D HA 0.243 4.883 4.640 -0.000 0.000 0.244 217 D C 0.830 177.143 176.300 0.021 0.000 1.134 217 D CA -0.376 53.638 54.000 0.023 0.000 0.930 217 D CB 1.099 41.906 40.800 0.012 0.000 1.175 217 D HN 0.686 nan 8.370 nan 0.000 0.437 218 K N -0.214 120.199 120.400 0.022 0.000 2.127 218 K HA -0.332 3.988 4.320 -0.000 0.000 0.208 218 K C 1.905 178.511 176.600 0.010 0.000 1.047 218 K CA 1.698 57.998 56.287 0.022 0.000 0.927 218 K CB -0.021 32.491 32.500 0.020 0.000 0.716 218 K HN 0.590 nan 8.250 nan 0.000 0.450 219 Q N 0.432 120.234 119.800 0.003 0.000 2.016 219 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 219 Q C 2.049 178.040 176.000 -0.015 0.000 0.978 219 Q CA 1.640 57.440 55.803 -0.005 0.000 0.833 219 Q CB -0.047 28.689 28.738 -0.005 0.000 0.895 219 Q HN 0.538 nan 8.270 nan 0.000 0.427 220 I N -2.028 118.531 120.570 -0.019 0.000 3.444 220 I HA 0.125 4.295 4.170 -0.000 0.000 0.287 220 I C 1.532 177.609 176.117 -0.066 0.000 1.302 220 I CA 0.783 62.060 61.300 -0.039 0.000 1.368 220 I CB 0.050 38.029 38.000 -0.035 0.000 1.048 220 I HN 0.080 nan 8.210 nan 0.000 0.487 221 A N 1.518 124.314 122.820 -0.040 0.000 1.935 221 A HA 0.006 4.326 4.320 -0.000 0.000 0.214 221 A C 2.307 179.870 177.584 -0.035 0.000 1.178 221 A CA 0.780 52.791 52.037 -0.043 0.000 0.640 221 A CB -0.249 18.760 19.000 0.016 0.000 0.825 221 A HN 0.414 nan 8.150 nan 0.000 0.447 222 K N -0.218 120.171 120.400 -0.019 0.000 2.097 222 K HA -0.092 4.227 4.320 -0.000 0.000 0.205 222 K C 1.647 178.230 176.600 -0.029 0.000 1.050 222 K CA 1.524 57.803 56.287 -0.014 0.000 0.938 222 K CB -0.195 32.300 32.500 -0.008 0.000 0.718 222 K HN 0.466 nan 8.250 nan 0.000 0.442 223 N N 0.199 118.873 118.700 -0.043 0.000 2.381 223 N HA -0.105 4.635 4.740 -0.000 0.000 0.182 223 N C 1.268 176.735 175.510 -0.072 0.000 1.025 223 N CA 0.446 53.466 53.050 -0.051 0.000 0.888 223 N CB 0.152 38.608 38.487 -0.053 0.000 0.965 223 N HN -0.008 nan 8.380 nan 0.000 0.438 224 L N 0.311 121.471 121.223 -0.104 0.000 2.249 224 L HA 0.121 4.460 4.340 -0.000 0.000 0.207 224 L C 1.040 177.865 176.870 -0.074 0.000 1.090 224 L CA 1.200 55.947 54.840 -0.154 0.000 0.802 224 L CB -0.229 41.636 42.059 -0.322 0.000 0.947 224 L HN 0.158 nan 8.230 nan 0.000 0.453 225 Q N -0.503 119.276 119.800 -0.034 0.000 2.938 225 Q HA 0.217 4.557 4.340 -0.000 0.000 0.343 225 Q C 1.047 177.049 176.000 0.003 0.000 1.185 225 Q CA 0.443 56.256 55.803 0.017 0.000 0.939 225 Q CB -0.442 28.321 28.738 0.041 0.000 1.480 225 Q HN 0.552 nan 8.270 nan 0.000 0.442 226 G N 1.178 109.973 108.800 -0.009 0.000 5.229 226 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.250 226 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.250 226 G C 0.243 175.129 174.900 -0.023 0.000 1.380 226 G CA 0.337 45.427 45.100 -0.017 0.000 0.933 226 G HN 0.562 nan 8.290 nan 0.000 0.731 234 G N 1.126 109.871 108.800 -0.092 0.000 2.783 234 G HA2 0.434 4.394 3.960 -0.000 0.000 0.182 234 G HA3 0.434 4.394 3.960 -0.000 0.000 0.182 234 G C 0.950 175.738 174.900 -0.187 0.000 1.516 234 G CA -0.000 45.010 45.100 -0.149 0.000 1.079 234 G HN 0.676 nan 8.290 nan 0.000 0.573 235 A N -0.969 121.683 122.820 -0.280 0.000 1.972 235 A HA 0.183 4.503 4.320 -0.000 0.000 0.219 235 A C 1.254 178.792 177.584 -0.077 0.000 1.169 235 A CA 0.776 52.616 52.037 -0.328 0.000 0.635 235 A CB -0.383 18.341 19.000 -0.459 0.000 0.810 235 A HN 0.366 nan 8.150 nan 0.000 0.446 236 I N 1.092 121.642 120.570 -0.033 0.000 2.442 236 I HA 0.215 4.385 4.170 -0.000 0.000 0.279 236 I C -0.664 175.468 176.117 0.025 0.000 1.081 236 I CA -0.518 60.803 61.300 0.034 0.000 1.197 236 I CB 1.202 39.235 38.000 0.055 0.000 1.394 236 I HN -0.135 nan 8.210 nan 0.000 0.488 237 V N 3.821 123.753 119.914 0.031 0.000 2.953 237 V HA 0.241 4.360 4.120 -0.000 0.000 0.304 237 V C 0.733 176.859 176.094 0.053 0.000 1.073 237 V CA -0.210 62.105 62.300 0.026 0.000 1.064 237 V CB 1.869 33.700 31.823 0.014 0.000 1.047 237 V HN 0.718 nan 8.190 nan 0.000 0.478 238 T N 0.999 115.578 114.554 0.042 0.000 2.767 238 T HA 0.472 4.822 4.350 -0.000 0.000 0.288 238 T C -0.411 174.329 174.700 0.068 0.000 0.963 238 T CA -0.566 61.568 62.100 0.057 0.000 1.019 238 T CB 1.156 70.045 68.868 0.036 0.000 0.923 238 T HN 0.263 nan 8.240 nan 0.000 0.468 239 V N 5.089 125.073 119.914 0.116 0.000 2.223 239 V HA 0.132 4.252 4.120 -0.000 0.000 0.249 239 V C 1.996 178.147 176.094 0.095 0.000 1.233 239 V CA -0.405 61.964 62.300 0.114 0.000 1.131 239 V CB -0.221 31.725 31.823 0.204 0.000 1.298 239 V HN 0.983 nan 8.190 nan 0.000 0.498 240 K N 3.607 124.039 120.400 0.053 0.000 2.056 240 K HA -0.305 4.015 4.320 -0.000 0.000 0.225 240 K C 1.906 178.531 176.600 0.042 0.000 1.053 240 K CA 2.637 58.947 56.287 0.038 0.000 0.966 240 K CB -0.464 32.048 32.500 0.020 0.000 0.735 240 K HN 0.697 nan 8.250 nan 0.000 0.455 241 G N -0.462 108.359 108.800 0.034 0.000 2.403 241 G HA2 0.218 4.178 3.960 -0.000 0.000 0.216 241 G HA3 0.218 4.178 3.960 -0.000 0.000 0.216 241 G C 0.533 175.465 174.900 0.053 0.000 1.154 241 G CA 0.782 45.901 45.100 0.031 0.000 0.784 241 G HN 0.836 nan 8.290 nan 0.000 0.538 242 G N -1.384 107.461 108.800 0.074 0.000 2.528 242 G HA2 0.165 4.125 3.960 -0.000 0.000 0.681 242 G HA3 0.165 4.125 3.960 -0.000 0.000 0.681 242 G C -1.142 173.768 174.900 0.016 0.000 1.340 242 G CA -0.761 44.422 45.100 0.138 0.000 0.855 242 G HN 0.571 nan 8.290 nan 0.000 0.649 243 L N 2.252 123.394 121.223 -0.135 0.000 2.363 243 L HA 0.545 4.885 4.340 -0.000 0.000 0.286 243 L C 1.792 178.501 176.870 -0.268 0.000 1.106 243 L CA 0.918 55.512 54.840 -0.410 0.000 0.859 243 L CB 1.216 42.645 42.059 -1.049 0.000 1.223 243 L HN 0.851 nan 8.230 nan 0.000 0.446 244 S N 2.972 118.592 115.700 -0.134 0.000 2.660 244 S HA 0.035 4.505 4.470 -0.000 0.000 0.228 244 S C 0.612 175.175 174.600 -0.062 0.000 0.966 244 S CA -0.333 57.828 58.200 -0.066 0.000 0.940 244 S CB -0.196 62.980 63.200 -0.039 0.000 0.773 244 S HN 0.326 nan 8.310 nan 0.000 0.535 245 V N 3.486 123.339 119.914 -0.102 0.000 2.377 245 V HA 0.154 4.274 4.120 -0.000 0.000 0.254 245 V C 0.648 176.729 176.094 -0.021 0.000 1.060 245 V CA -0.510 61.758 62.300 -0.055 0.000 1.068 245 V CB -1.065 30.700 31.823 -0.096 0.000 1.113 245 V HN 0.534 nan 8.190 nan 0.000 0.484 246 I N 4.670 125.243 120.570 0.006 0.000 3.331 246 I HA -0.202 3.968 4.170 -0.000 0.000 0.355 246 I C 0.896 177.023 176.117 0.017 0.000 1.130 246 I CA 1.032 62.341 61.300 0.015 0.000 1.538 246 I CB 0.177 38.190 38.000 0.022 0.000 1.241 246 I HN 0.679 nan 8.210 nan 0.000 0.494 247 K N 9.227 129.638 120.400 0.018 0.000 2.276 247 K HA 0.354 4.674 4.320 -0.000 0.000 0.285 247 K C -2.132 174.472 176.600 0.007 0.000 1.062 247 K CA -1.427 54.869 56.287 0.015 0.000 0.918 247 K CB 0.553 33.062 32.500 0.015 0.000 1.055 247 K HN 0.474 nan 8.250 nan 0.000 0.477 298 C N 1.500 120.642 119.300 -0.263 0.000 2.413 298 C HA -0.097 4.363 4.460 -0.000 0.000 0.276 298 C C 2.445 177.389 174.990 -0.075 0.000 1.248 298 C CA 1.855 60.777 59.018 -0.161 0.000 1.742 298 C CB -2.142 25.574 27.740 -0.040 0.000 2.017 298 C HN 0.740 nan 8.230 nan 0.000 0.481 299 T N -2.377 112.142 114.554 -0.060 0.000 3.086 299 T HA 0.183 4.533 4.350 -0.000 0.000 0.250 299 T C 0.477 175.154 174.700 -0.039 0.000 1.074 299 T CA -0.029 62.064 62.100 -0.012 0.000 0.988 299 T CB -0.248 68.622 68.868 0.004 0.000 0.988 299 T HN 0.517 nan 8.240 nan 0.000 0.530 300 M N 3.095 122.626 119.600 -0.116 0.000 2.292 300 M HA 0.224 4.704 4.480 -0.000 0.000 0.342 300 M C 0.326 176.535 176.300 -0.152 0.000 1.538 300 M CA -0.505 54.710 55.300 -0.142 0.000 1.163 300 M CB 0.400 32.847 32.600 -0.255 0.000 1.823 300 M HN 0.102 nan 8.290 nan 0.000 0.462 301 R N 6.312 126.769 120.500 -0.073 0.000 2.502 301 R HA 0.068 4.408 4.340 -0.000 0.000 0.292 301 R C -0.296 176.009 176.300 0.008 0.000 0.998 301 R CA 0.215 56.271 56.100 -0.073 0.000 1.056 301 R CB 0.278 30.580 30.300 0.004 0.000 0.939 301 R HN 0.823 nan 8.270 nan 0.000 0.411 302 L N 3.359 124.509 121.223 -0.121 0.000 3.186 302 L HA 0.476 4.816 4.340 -0.000 0.000 0.292 302 L C -0.395 176.491 176.870 0.028 0.000 1.303 302 L CA -0.269 54.618 54.840 0.078 0.000 0.940 302 L CB -0.159 41.853 42.059 -0.079 0.000 1.358 302 L HN 0.639 nan 8.230 nan 0.000 0.581 303 R N 0.808 121.236 120.500 -0.119 0.000 2.508 303 R HA 0.495 4.835 4.340 -0.000 0.000 0.283 303 R C -2.041 173.965 176.300 -0.490 0.000 1.120 303 R CA -0.435 55.492 56.100 -0.288 0.000 0.958 303 R CB 2.006 32.210 30.300 -0.160 0.000 1.215 303 R HN 0.499 nan 8.270 nan 0.000 0.427 304 H N 2.254 120.834 119.070 -0.817 0.000 2.947 304 H HA 0.312 4.868 4.556 -0.000 0.000 0.354 304 H C -1.478 173.571 175.328 -0.465 0.000 1.085 304 H CA -0.572 54.999 56.048 -0.795 0.000 1.253 304 H CB 1.603 30.445 29.762 -1.533 0.000 1.757 304 H HN 0.524 nan 8.280 nan 0.000 0.523 305 N N 4.449 122.737 118.700 -0.687 0.000 2.455 305 N HA 0.162 4.902 4.740 -0.000 0.000 0.280 305 N C 0.605 175.867 175.510 -0.413 0.000 1.055 305 N CA 0.021 52.801 53.050 -0.449 0.000 0.961 305 N CB 0.852 39.128 38.487 -0.352 0.000 1.121 305 N HN 0.777 nan 8.380 nan 0.000 0.476 306 I N -0.164 120.277 120.570 -0.215 0.000 4.526 306 I HA 0.411 4.581 4.170 -0.000 0.000 0.330 306 I C 1.088 177.046 176.117 -0.266 0.000 1.323 306 I CA -0.509 60.718 61.300 -0.121 0.000 1.218 306 I CB 0.192 38.218 38.000 0.044 0.000 1.233 306 I HN 0.294 nan 8.210 nan 0.000 0.430 307 G N 1.574 110.116 108.800 -0.430 0.000 2.518 307 G HA2 0.003 3.963 3.960 -0.000 0.000 0.284 307 G HA3 0.003 3.963 3.960 -0.000 0.000 0.284 307 G C 0.387 174.752 174.900 -0.891 0.000 1.362 307 G CA 0.179 44.713 45.100 -0.944 0.000 1.065 307 G HN 0.442 nan 8.290 nan 0.000 0.561 308 Q N -1.101 118.227 119.800 -0.787 0.000 2.500 308 Q HA 0.047 4.387 4.340 -0.000 0.000 0.213 308 Q C 1.183 177.063 176.000 -0.199 0.000 0.974 308 Q CA 1.064 56.682 55.803 -0.308 0.000 0.918 308 Q CB 0.058 28.729 28.738 -0.112 0.000 0.980 308 Q HN 0.299 nan 8.270 nan 0.000 0.505 309 T N -0.143 114.270 114.554 -0.234 0.000 3.315 309 T HA 0.436 4.785 4.350 -0.000 0.000 0.275 309 T C -0.515 174.075 174.700 -0.183 0.000 1.598 309 T CA -0.305 61.690 62.100 -0.174 0.000 1.368 309 T CB 0.150 68.925 68.868 -0.156 0.000 1.079 309 T HN 0.061 nan 8.240 nan 0.000 0.703 310 S N 1.026 116.623 115.700 -0.172 0.000 2.671 310 S HA 0.654 5.123 4.470 -0.000 0.000 0.277 310 S C -0.957 173.567 174.600 -0.126 0.000 1.165 310 S CA -0.778 57.327 58.200 -0.159 0.000 0.822 310 S CB 1.419 64.514 63.200 -0.175 0.000 1.150 310 S HN 0.385 nan 8.310 nan 0.000 0.479 311 S N 3.061 118.699 115.700 -0.104 0.000 2.461 311 S HA 0.589 5.059 4.470 -0.000 0.000 0.322 311 S C -2.436 172.128 174.600 -0.060 0.000 1.063 311 S CA -1.016 57.130 58.200 -0.090 0.000 1.120 311 S CB 0.612 63.771 63.200 -0.069 0.000 0.968 311 S HN 0.637 nan 8.310 nan 0.000 0.467 312 P HA 0.327 nan 4.420 nan 0.000 0.272 312 P C -0.336 176.979 177.300 0.026 0.000 1.240 312 P CA -0.243 62.852 63.100 -0.008 0.000 0.791 312 P CB 0.800 32.498 31.700 -0.004 0.000 0.978 313 D N -0.049 120.373 120.400 0.037 0.000 2.149 313 D HA 0.112 4.752 4.640 -0.000 0.000 0.206 313 D C 0.541 176.874 176.300 0.055 0.000 0.967 313 D CA 1.239 55.255 54.000 0.027 0.000 0.848 313 D CB -0.041 40.752 40.800 -0.011 0.000 0.998 313 D HN 0.327 nan 8.370 nan 0.000 0.474 314 I N -0.139 120.484 120.570 0.089 0.000 2.465 314 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 314 I C -1.413 174.844 176.117 0.233 0.000 1.014 314 I CA -1.049 60.333 61.300 0.136 0.000 1.093 314 I CB 2.139 40.218 38.000 0.133 0.000 1.267 314 I HN -0.159 nan 8.210 nan 0.000 0.431 315 Y N 6.859 127.194 120.300 0.057 0.000 2.396 315 Y HA 0.487 5.037 4.550 -0.000 0.000 0.332 315 Y C -1.416 174.507 175.900 0.038 0.000 1.034 315 Y CA -1.218 56.910 58.100 0.046 0.000 1.057 315 Y CB 1.605 40.088 38.460 0.039 0.000 1.220 315 Y HN 0.518 nan 8.280 nan 0.000 0.440 316 N N 7.891 126.270 118.700 -0.534 0.000 2.500 316 N HA 0.320 5.060 4.740 -0.000 0.000 0.291 316 N C -2.653 172.445 175.510 -0.686 0.000 1.092 316 N CA -1.814 50.903 53.050 -0.555 0.000 0.890 316 N CB 3.122 41.403 38.487 -0.344 0.000 1.466 316 N HN 0.404 nan 8.380 nan 0.000 0.507 317 P HA -0.016 nan 4.420 nan 0.000 0.239 317 P C 0.385 177.576 177.300 -0.182 0.000 1.184 317 P CA 0.963 63.833 63.100 -0.383 0.000 0.760 317 P CB 0.649 32.196 31.700 -0.255 0.000 0.884 318 Q N -1.710 117.961 119.800 -0.214 0.000 2.245 318 Q HA 0.296 4.635 4.340 -0.000 0.000 0.236 318 Q C 1.643 177.546 176.000 -0.161 0.000 0.842 318 Q CA 0.295 56.003 55.803 -0.158 0.000 0.945 318 Q CB 0.586 29.222 28.738 -0.170 0.000 1.122 318 Q HN 0.177 nan 8.270 nan 0.000 0.506 319 A N -0.516 122.188 122.820 -0.193 0.000 2.026 319 A HA 0.623 4.943 4.320 -0.000 0.000 0.198 319 A C 0.859 178.416 177.584 -0.044 0.000 1.390 319 A CA 0.875 52.826 52.037 -0.143 0.000 0.915 319 A CB 0.752 19.623 19.000 -0.215 0.000 0.974 319 A HN 0.347 nan 8.150 nan 0.000 0.477 320 G N -1.012 107.779 108.800 -0.016 0.000 2.240 320 G HA2 0.467 4.427 3.960 -0.000 0.000 0.199 320 G HA3 0.467 4.427 3.960 -0.000 0.000 0.199 320 G C -0.446 174.574 174.900 0.199 0.000 1.342 320 G CA 0.409 45.570 45.100 0.100 0.000 1.145 320 G HN 1.755 nan 8.290 nan 0.000 0.477 321 S N -2.015 113.809 115.700 0.208 0.000 2.587 321 S HA 0.772 5.242 4.470 -0.000 0.000 0.269 321 S C -1.517 173.176 174.600 0.154 0.000 1.154 321 S CA -0.185 58.160 58.200 0.243 0.000 0.824 321 S CB 1.942 65.313 63.200 0.285 0.000 1.118 321 S HN 1.803 nan 8.310 nan 0.000 0.462 322 V N 1.261 121.260 119.914 0.143 0.000 2.668 322 V HA 0.700 4.820 4.120 -0.000 0.000 0.304 322 V C -0.811 175.308 176.094 0.042 0.000 1.071 322 V CA -0.408 61.932 62.300 0.066 0.000 0.894 322 V CB 2.046 33.920 31.823 0.085 0.000 1.008 322 V HN 1.080 nan 8.190 nan 0.000 0.425 323 T N 2.675 117.256 114.554 0.045 0.000 2.812 323 T HA 0.590 4.940 4.350 -0.000 0.000 0.282 323 T C -0.274 174.436 174.700 0.018 0.000 0.990 323 T CA -0.515 61.614 62.100 0.049 0.000 0.960 323 T CB 1.610 70.534 68.868 0.092 0.000 0.948 323 T HN 0.671 nan 8.240 nan 0.000 0.438 324 T N 2.260 116.813 114.554 -0.002 0.000 2.807 324 T HA 0.674 5.024 4.350 -0.000 0.000 0.279 324 T C -0.210 174.511 174.700 0.035 0.000 0.993 324 T CA -0.749 61.343 62.100 -0.013 0.000 0.970 324 T CB 1.483 70.312 68.868 -0.066 0.000 0.950 324 T HN 0.710 nan 8.240 nan 0.000 0.441 325 A N 3.243 126.097 122.820 0.056 0.000 2.280 325 A HA 0.685 5.005 4.320 -0.000 0.000 0.320 325 A C 0.687 178.294 177.584 0.038 0.000 1.366 325 A CA -0.670 51.419 52.037 0.087 0.000 0.938 325 A CB -0.071 19.041 19.000 0.188 0.000 1.157 325 A HN 0.882 nan 8.150 nan 0.000 0.536 326 T N -1.294 113.259 114.554 -0.001 0.000 2.841 326 T HA 0.475 4.825 4.350 -0.000 0.000 0.276 326 T C 1.315 175.990 174.700 -0.042 0.000 1.003 326 T CA 0.186 62.273 62.100 -0.021 0.000 0.995 326 T CB 0.974 69.826 68.868 -0.028 0.000 1.260 326 T HN 1.005 nan 8.240 nan 0.000 0.581 327 S N -0.163 115.504 115.700 -0.056 0.000 2.507 327 S HA -0.034 4.436 4.470 -0.000 0.000 0.235 327 S C 1.824 176.400 174.600 -0.041 0.000 0.988 327 S CA -0.010 58.147 58.200 -0.071 0.000 0.944 327 S CB -0.688 62.476 63.200 -0.059 0.000 0.762 327 S HN 0.543 nan 8.310 nan 0.000 0.526 328 L N 2.007 123.213 121.223 -0.028 0.000 2.072 328 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 328 L C 1.804 178.669 176.870 -0.008 0.000 1.079 328 L CA 1.936 56.768 54.840 -0.015 0.000 0.752 328 L CB -0.935 41.117 42.059 -0.012 0.000 0.906 328 L HN 0.446 nan 8.230 nan 0.000 0.436 329 D N -1.466 118.921 120.400 -0.020 0.000 2.201 329 D HA -0.085 4.555 4.640 -0.000 0.000 0.209 329 D C 0.402 176.663 176.300 -0.065 0.000 0.961 329 D CA 0.481 54.463 54.000 -0.030 0.000 0.861 329 D CB 0.328 41.098 40.800 -0.050 0.000 0.997 329 D HN 0.074 nan 8.370 nan 0.000 0.486 330 F N 3.091 122.835 119.950 -0.344 0.000 2.434 330 F HA 0.292 4.819 4.527 -0.000 0.000 0.367 330 F C -2.102 173.596 175.800 -0.169 0.000 1.093 330 F CA -3.307 54.482 58.000 -0.353 0.000 1.085 330 F CB 1.560 40.195 39.000 -0.608 0.000 1.322 330 F HN -0.272 nan 8.300 nan 0.000 0.452 331 P HA -0.120 nan 4.420 nan 0.000 0.222 331 P C 1.099 178.304 177.300 -0.158 0.000 1.147 331 P CA 1.253 64.316 63.100 -0.062 0.000 0.790 331 P CB 0.178 31.884 31.700 0.009 0.000 0.780 332 A N -0.482 122.115 122.820 -0.372 0.000 2.172 332 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 332 A C 2.001 179.288 177.584 -0.494 0.000 1.154 332 A CA 0.785 52.534 52.037 -0.479 0.000 0.701 332 A CB -1.229 17.425 19.000 -0.575 0.000 0.789 332 A HN 0.085 nan 8.150 nan 0.000 0.465 333 L N 0.371 121.218 121.223 -0.627 0.000 2.395 333 L HA -0.050 4.290 4.340 -0.000 0.000 0.218 333 L C 2.635 179.426 176.870 -0.133 0.000 1.130 333 L CA 1.969 56.565 54.840 -0.407 0.000 0.826 333 L CB -0.577 41.224 42.059 -0.430 0.000 0.941 333 L HN 0.549 nan 8.230 nan 0.000 0.451 334 S N -3.107 112.563 115.700 -0.050 0.000 2.481 334 S HA -0.160 4.310 4.470 -0.000 0.000 0.231 334 S C 1.700 176.342 174.600 0.069 0.000 0.996 334 S CA 0.133 58.338 58.200 0.008 0.000 0.942 334 S CB -0.627 62.579 63.200 0.010 0.000 0.768 334 S HN 0.451 nan 8.310 nan 0.000 0.520 335 W N 1.633 122.855 121.300 -0.130 0.000 2.453 335 W HA 0.387 5.047 4.660 -0.000 0.000 0.289 335 W C 2.035 178.506 176.519 -0.080 0.000 1.215 335 W CA 0.089 57.380 57.345 -0.090 0.000 1.297 335 W CB -0.360 29.046 29.460 -0.089 0.000 1.113 335 W HN 0.241 nan 8.180 nan 0.000 0.551 336 L N -0.267 121.036 121.223 0.134 0.000 2.240 336 L HA 0.013 4.353 4.340 -0.000 0.000 0.211 336 L C 1.310 178.191 176.870 0.019 0.000 1.106 336 L CA 0.676 55.547 54.840 0.051 0.000 0.793 336 L CB -0.434 41.613 42.059 -0.019 0.000 0.927 336 L HN -0.137 nan 8.230 nan 0.000 0.446 337 R N -0.032 120.469 120.500 0.002 0.000 3.651 337 R HA -0.148 4.192 4.340 -0.000 0.000 0.292 337 R C -1.074 175.222 176.300 -0.006 0.000 1.161 337 R CA 0.592 56.687 56.100 -0.009 0.000 0.787 337 R CB -1.891 28.405 30.300 -0.008 0.000 1.249 337 R HN 0.286 nan 8.270 nan 0.000 0.476 338 L N -1.351 119.866 121.223 -0.009 0.000 2.309 338 L HA 0.778 5.118 4.340 -0.000 0.000 0.261 338 L C 0.218 177.094 176.870 0.010 0.000 1.021 338 L CA -0.710 54.137 54.840 0.013 0.000 0.823 338 L CB 2.311 44.385 42.059 0.026 0.000 1.366 338 L HN 0.131 nan 8.230 nan 0.000 0.423 339 S N 0.173 115.903 115.700 0.050 0.000 2.671 339 S HA 0.957 5.427 4.470 -0.000 0.000 0.277 339 S C -1.752 172.892 174.600 0.074 0.000 1.165 339 S CA 0.034 58.261 58.200 0.046 0.000 0.822 339 S CB 2.131 65.338 63.200 0.012 0.000 1.150 339 S HN 0.887 nan 8.310 nan 0.000 0.479 340 A N 0.905 123.738 122.820 0.021 0.000 2.594 340 A HA 0.836 5.156 4.320 -0.000 0.000 0.291 340 A C -1.369 176.152 177.584 -0.104 0.000 1.105 340 A CA -0.516 51.462 52.037 -0.098 0.000 0.694 340 A CB 1.707 20.632 19.000 -0.125 0.000 1.291 340 A HN 0.836 nan 8.150 nan 0.000 0.410 341 E N 0.368 120.459 120.200 -0.181 0.000 2.291 341 E HA 0.531 4.881 4.350 -0.000 0.000 0.276 341 E C -2.146 174.323 176.600 -0.218 0.000 0.896 341 E CA -0.437 55.886 56.400 -0.128 0.000 0.774 341 E CB 1.457 31.110 29.700 -0.079 0.000 1.227 341 E HN 0.636 nan 8.360 nan 0.000 0.413 342 F N 3.227 122.982 119.950 -0.325 0.000 2.436 342 F HA 0.761 5.288 4.527 -0.000 0.000 0.340 342 F C -0.328 175.168 175.800 -0.507 0.000 1.113 342 F CA -0.238 57.487 58.000 -0.458 0.000 1.022 342 F CB 1.726 40.554 39.000 -0.287 0.000 1.128 342 F HN 0.447 nan 8.300 nan 0.000 0.466 343 G N 2.703 110.435 108.800 -1.781 0.000 2.591 343 G HA2 0.485 4.445 3.960 -0.000 0.000 0.306 343 G HA3 0.485 4.445 3.960 -0.000 0.000 0.306 343 G C -1.845 172.366 174.900 -1.148 0.000 1.334 343 G CA -0.850 43.505 45.100 -1.243 0.000 0.981 343 G HN 0.719 nan 8.290 nan 0.000 0.491 344 S N 1.020 116.445 115.700 -0.457 0.000 2.659 344 S HA 0.683 5.152 4.470 -0.000 0.000 0.312 344 S C -0.841 173.781 174.600 0.037 0.000 1.114 344 S CA -0.555 57.525 58.200 -0.200 0.000 1.063 344 S CB 0.363 63.554 63.200 -0.015 0.000 0.996 344 S HN 0.440 nan 8.310 nan 0.000 0.478 345 L N 4.899 126.197 121.223 0.125 0.000 2.346 345 L HA 0.639 4.979 4.340 -0.000 0.000 0.276 345 L C 0.549 177.484 176.870 0.109 0.000 1.006 345 L CA -0.801 54.126 54.840 0.146 0.000 0.817 345 L CB 1.506 43.682 42.059 0.195 0.000 1.272 345 L HN 0.495 nan 8.230 nan 0.000 0.421 346 R N 1.439 121.974 120.500 0.059 0.000 2.738 346 R HA 0.124 4.464 4.340 -0.000 0.000 0.268 346 R C 0.023 176.335 176.300 0.020 0.000 1.062 346 R CA -0.543 55.579 56.100 0.037 0.000 1.158 346 R CB 0.364 30.669 30.300 0.009 0.000 1.046 346 R HN 0.500 nan 8.270 nan 0.000 0.493 347 K N 1.763 122.173 120.400 0.016 0.000 2.472 347 K HA -0.136 4.184 4.320 -0.000 0.000 0.280 347 K C -0.150 176.431 176.600 -0.030 0.000 1.028 347 K CA 0.807 57.091 56.287 -0.004 0.000 1.045 347 K CB -0.045 32.455 32.500 0.001 0.000 0.902 347 K HN 0.646 nan 8.250 nan 0.000 0.478 348 N N 0.445 119.113 118.700 -0.054 0.000 2.965 348 N HA -0.255 4.485 4.740 -0.000 0.000 0.232 348 N C -0.674 174.784 175.510 -0.086 0.000 0.913 348 N CA 0.572 53.578 53.050 -0.074 0.000 0.981 348 N CB -0.899 37.553 38.487 -0.058 0.000 1.077 348 N HN 0.647 nan 8.380 nan 0.000 0.589 349 A N 0.591 123.363 122.820 -0.080 0.000 2.296 349 A HA 0.697 5.017 4.320 -0.000 0.000 0.264 349 A C 0.324 177.831 177.584 -0.127 0.000 1.097 349 A CA 0.087 52.067 52.037 -0.096 0.000 0.811 349 A CB 0.560 19.513 19.000 -0.079 0.000 1.072 349 A HN 0.319 nan 8.150 nan 0.000 0.495 350 M N 0.442 119.957 119.600 -0.142 0.000 2.575 350 M HA 0.732 5.212 4.480 -0.000 0.000 0.284 350 M C -1.909 174.280 176.300 -0.184 0.000 1.253 350 M CA -0.784 54.395 55.300 -0.203 0.000 0.861 350 M CB 1.951 34.445 32.600 -0.177 0.000 1.733 350 M HN 0.698 nan 8.290 nan 0.000 0.462 351 F N 2.150 121.932 119.950 -0.281 0.000 2.411 351 F HA 0.639 5.166 4.527 -0.000 0.000 0.352 351 F C -0.086 175.479 175.800 -0.393 0.000 1.123 351 F CA -1.458 56.186 58.000 -0.594 0.000 1.044 351 F CB -0.342 38.151 39.000 -0.845 0.000 1.135 351 F HN 0.493 nan 8.300 nan 0.000 0.461 352 V N 1.116 120.954 119.914 -0.126 0.000 3.230 352 V HA 0.157 4.277 4.120 -0.000 0.000 0.302 352 V C -2.093 174.132 176.094 0.219 0.000 1.158 352 V CA -1.446 60.877 62.300 0.037 0.000 1.279 352 V CB -0.383 31.461 31.823 0.035 0.000 0.983 352 V HN 0.777 nan 8.190 nan 0.000 0.506 353 P HA 0.095 nan 4.420 nan 0.000 0.260 353 P C -0.602 176.882 177.300 0.306 0.000 1.185 353 P CA 0.893 64.122 63.100 0.215 0.000 0.763 353 P CB -0.144 31.638 31.700 0.135 0.000 0.776 354 H N 2.275 121.459 119.070 0.191 0.000 3.037 354 H HA 0.472 5.028 4.556 -0.000 0.000 0.355 354 H C -1.380 174.085 175.328 0.229 0.000 1.263 354 H CA -0.977 55.184 56.048 0.188 0.000 1.129 354 H CB 0.924 30.786 29.762 0.167 0.000 1.861 354 H HN 0.466 nan 8.280 nan 0.000 0.546 355 Y N 0.002 120.347 120.300 0.075 0.000 2.570 355 Y HA 0.513 5.063 4.550 -0.000 0.000 0.345 355 Y C -0.996 174.951 175.900 0.078 0.000 1.014 355 Y CA -1.213 56.895 58.100 0.014 0.000 1.063 355 Y CB 1.444 39.932 38.460 0.046 0.000 1.272 355 Y HN 0.538 nan 8.280 nan 0.000 0.477 356 N N 2.457 121.248 118.700 0.152 0.000 2.426 356 N HA 0.198 4.938 4.740 -0.000 0.000 0.275 356 N C -0.004 175.606 175.510 0.166 0.000 1.019 356 N CA -0.364 52.721 53.050 0.059 0.000 0.941 356 N CB 2.192 40.712 38.487 0.055 0.000 1.123 356 N HN 0.688 nan 8.380 nan 0.000 0.486 357 L N 2.378 123.648 121.223 0.078 0.000 2.056 357 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 357 L C 1.283 178.231 176.870 0.128 0.000 1.078 357 L CA 1.391 56.342 54.840 0.186 0.000 0.749 357 L CB -0.308 41.814 42.059 0.105 0.000 0.901 357 L HN 0.637 nan 8.230 nan 0.000 0.433 358 N N -0.998 117.743 118.700 0.068 0.000 2.541 358 N HA 0.526 5.266 4.740 -0.000 0.000 0.297 358 N C -0.557 174.972 175.510 0.031 0.000 1.503 358 N CA 0.302 53.380 53.050 0.046 0.000 0.919 358 N CB 0.735 39.238 38.487 0.028 0.000 1.305 358 N HN 0.089 nan 8.380 nan 0.000 0.501 359 A N -0.129 122.712 122.820 0.036 0.000 2.597 359 A HA 0.585 4.905 4.320 -0.000 0.000 0.292 359 A C -1.610 175.979 177.584 0.009 0.000 1.057 359 A CA -0.860 51.188 52.037 0.018 0.000 0.674 359 A CB 0.895 19.902 19.000 0.012 0.000 1.278 359 A HN 0.154 nan 8.150 nan 0.000 0.416 360 N N 0.381 119.075 118.700 -0.011 0.000 2.492 360 N HA 0.762 5.502 4.740 -0.000 0.000 0.289 360 N C -0.627 174.866 175.510 -0.027 0.000 1.133 360 N CA -0.145 52.877 53.050 -0.046 0.000 0.961 360 N CB 1.749 40.194 38.487 -0.070 0.000 1.186 360 N HN 0.585 nan 8.380 nan 0.000 0.493 361 S N 0.599 116.270 115.700 -0.050 0.000 2.542 361 S HA 0.644 5.114 4.470 -0.000 0.000 0.293 361 S C -0.499 174.080 174.600 -0.035 0.000 1.089 361 S CA -0.556 57.637 58.200 -0.011 0.000 0.961 361 S CB 1.362 64.557 63.200 -0.009 0.000 1.062 361 S HN 0.324 nan 8.310 nan 0.000 0.483 362 I N 2.157 122.754 120.570 0.045 0.000 2.466 362 I HA 0.381 4.551 4.170 -0.000 0.000 0.279 362 I C -1.039 175.158 176.117 0.133 0.000 1.033 362 I CA -0.086 61.238 61.300 0.041 0.000 1.123 362 I CB 0.954 39.013 38.000 0.099 0.000 1.237 362 I HN 0.522 nan 8.210 nan 0.000 0.460 363 I N 6.362 126.972 120.570 0.067 0.000 2.301 363 I HA 0.203 4.373 4.170 -0.000 0.000 0.292 363 I C -0.760 175.457 176.117 0.166 0.000 1.046 363 I CA -0.624 60.747 61.300 0.117 0.000 1.282 363 I CB 0.334 38.375 38.000 0.069 0.000 1.409 363 I HN 0.440 nan 8.210 nan 0.000 0.484 364 Y N 6.975 127.332 120.300 0.094 0.000 2.331 364 Y HA 0.692 5.241 4.550 -0.000 0.000 0.338 364 Y C 0.021 175.987 175.900 0.110 0.000 0.976 364 Y CA -1.023 57.142 58.100 0.108 0.000 1.137 364 Y CB 1.151 39.694 38.460 0.140 0.000 1.172 364 Y HN 0.632 nan 8.280 nan 0.000 0.478 365 A N 7.414 129.976 122.820 -0.430 0.000 2.354 365 A HA 0.349 4.669 4.320 -0.000 0.000 0.281 365 A C 0.218 177.544 177.584 -0.431 0.000 1.174 365 A CA -0.428 51.429 52.037 -0.299 0.000 0.828 365 A CB 0.152 19.151 19.000 -0.000 0.000 1.099 365 A HN 1.096 nan 8.150 nan 0.000 0.516 366 L N 1.624 122.713 121.223 -0.222 0.000 2.084 366 L HA 0.091 4.431 4.340 -0.000 0.000 0.202 366 L C 0.979 177.844 176.870 -0.008 0.000 1.074 366 L CA 0.890 55.724 54.840 -0.009 0.000 0.757 366 L CB -0.137 41.986 42.059 0.107 0.000 0.918 366 L HN 0.830 nan 8.230 nan 0.000 0.444 367 N N -1.312 117.342 118.700 -0.077 0.000 2.242 367 N HA 0.505 5.245 4.740 -0.000 0.000 0.292 367 N C -0.284 175.242 175.510 0.027 0.000 1.125 367 N CA 0.521 53.572 53.050 0.000 0.000 0.783 367 N CB 1.864 40.370 38.487 0.032 0.000 1.558 367 N HN 0.285 nan 8.380 nan 0.000 0.472 368 G N 1.514 110.380 108.800 0.111 0.000 2.642 368 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.231 368 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.231 368 G C -0.941 174.148 174.900 0.314 0.000 1.338 368 G CA -0.056 45.164 45.100 0.200 0.000 0.883 368 G HN 0.823 nan 8.290 nan 0.000 0.570 369 R N -0.678 120.012 120.500 0.316 0.000 2.774 369 R HA 0.748 5.088 4.340 -0.000 0.000 0.272 369 R C -0.504 175.693 176.300 -0.173 0.000 1.000 369 R CA -0.038 56.154 56.100 0.154 0.000 0.906 369 R CB 1.654 31.987 30.300 0.056 0.000 1.227 369 R HN 2.108 nan 8.270 nan 0.000 0.468 370 A N 2.989 125.513 122.820 -0.494 0.000 2.574 370 A HA 0.440 4.760 4.320 -0.000 0.000 0.297 370 A C -1.822 175.497 177.584 -0.441 0.000 1.062 370 A CA -0.706 50.880 52.037 -0.751 0.000 0.686 370 A CB 1.686 19.670 19.000 -1.694 0.000 1.285 370 A HN 0.662 nan 8.150 nan 0.000 0.403 371 L N 3.105 124.108 121.223 -0.367 0.000 2.268 371 L HA 0.520 4.860 4.340 -0.000 0.000 0.289 371 L C -0.917 175.793 176.870 -0.267 0.000 1.064 371 L CA -0.321 54.364 54.840 -0.259 0.000 0.824 371 L CB -0.068 41.861 42.059 -0.216 0.000 1.202 371 L HN 0.622 nan 8.230 nan 0.000 0.433 372 I N 4.210 124.682 120.570 -0.163 0.000 2.577 372 I HA 0.347 4.517 4.170 -0.000 0.000 0.305 372 I C -0.358 175.766 176.117 0.012 0.000 0.986 372 I CA -0.602 60.665 61.300 -0.055 0.000 1.189 372 I CB 1.825 39.900 38.000 0.124 0.000 1.355 372 I HN 0.572 nan 8.210 nan 0.000 0.476 373 Q N 4.011 123.843 119.800 0.053 0.000 2.269 373 Q HA 0.495 4.835 4.340 -0.000 0.000 0.263 373 Q C -1.567 174.509 176.000 0.128 0.000 0.983 373 Q CA -0.395 55.446 55.803 0.063 0.000 0.777 373 Q CB 3.195 31.929 28.738 -0.007 0.000 1.273 373 Q HN 0.506 nan 8.270 nan 0.000 0.440 374 V N 2.956 122.980 119.914 0.184 0.000 2.656 374 V HA 0.852 4.972 4.120 -0.000 0.000 0.307 374 V C -1.540 174.648 176.094 0.158 0.000 1.051 374 V CA -0.457 61.952 62.300 0.181 0.000 0.893 374 V CB 1.894 33.845 31.823 0.212 0.000 0.999 374 V HN 0.528 nan 8.190 nan 0.000 0.426 375 V N 6.387 126.360 119.914 0.099 0.000 2.914 375 V HA 0.759 4.879 4.120 -0.000 0.000 0.314 375 V C -0.441 175.556 176.094 -0.162 0.000 1.084 375 V CA -0.158 62.143 62.300 0.002 0.000 0.963 375 V CB 2.273 34.089 31.823 -0.012 0.000 1.025 375 V HN 1.270 nan 8.190 nan 0.000 0.432 376 N N 2.945 121.446 118.700 -0.331 0.000 2.776 376 N HA 0.245 4.985 4.740 -0.000 0.000 0.319 376 N C 1.182 176.421 175.510 -0.451 0.000 1.316 376 N CA 0.227 52.846 53.050 -0.718 0.000 0.890 376 N CB -0.002 37.995 38.487 -0.818 0.000 1.165 376 N HN 0.907 nan 8.380 nan 0.000 0.596 377 C N -2.452 116.577 119.300 -0.452 0.000 2.430 377 C HA 0.136 4.596 4.460 -0.000 0.000 0.288 377 C C 0.719 175.606 174.990 -0.173 0.000 1.448 377 C CA 0.062 58.925 59.018 -0.258 0.000 1.784 377 C CB -2.032 25.588 27.740 -0.200 0.000 1.776 377 C HN 0.685 nan 8.230 nan 0.000 0.547 378 N N 0.416 119.017 118.700 -0.164 0.000 2.234 378 N HA 0.390 5.130 4.740 -0.000 0.000 0.227 378 N C 1.179 176.637 175.510 -0.086 0.000 1.151 378 N CA 0.541 53.529 53.050 -0.104 0.000 0.865 378 N CB 0.490 38.929 38.487 -0.081 0.000 1.066 378 N HN 0.627 nan 8.380 nan 0.000 0.515 379 G N 0.998 109.738 108.800 -0.099 0.000 2.203 379 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.263 379 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.263 379 G C -0.349 174.519 174.900 -0.052 0.000 1.012 379 G CA 0.163 45.223 45.100 -0.068 0.000 0.749 379 G HN 0.435 nan 8.290 nan 0.000 0.512 380 E N -0.617 119.546 120.200 -0.063 0.000 2.249 380 E HA 0.396 4.746 4.350 -0.000 0.000 0.280 380 E C 0.569 177.159 176.600 -0.018 0.000 1.016 380 E CA -0.834 55.545 56.400 -0.034 0.000 0.830 380 E CB 1.041 30.723 29.700 -0.029 0.000 1.081 380 E HN 0.273 nan 8.360 nan 0.000 0.395 381 R N 3.240 123.741 120.500 0.001 0.000 2.891 381 R HA 0.032 4.372 4.340 -0.000 0.000 0.248 381 R C 0.914 177.249 176.300 0.059 0.000 1.439 381 R CA -0.142 55.971 56.100 0.022 0.000 1.288 381 R CB -0.202 30.098 30.300 -0.000 0.000 1.212 381 R HN 0.520 nan 8.270 nan 0.000 0.605 382 V N 1.533 121.511 119.914 0.106 0.000 2.982 382 V HA 0.009 4.129 4.120 -0.000 0.000 0.265 382 V C 0.240 176.486 176.094 0.252 0.000 1.122 382 V CA 0.984 63.382 62.300 0.163 0.000 1.143 382 V CB -0.927 31.026 31.823 0.217 0.000 0.726 382 V HN 0.488 nan 8.190 nan 0.000 0.507 383 F N 0.766 120.737 119.950 0.036 0.000 2.651 383 F HA 0.628 5.155 4.527 -0.000 0.000 0.329 383 F C -1.497 174.302 175.800 -0.001 0.000 1.186 383 F CA -1.470 56.541 58.000 0.018 0.000 1.046 383 F CB 1.770 40.781 39.000 0.019 0.000 1.296 383 F HN 0.016 nan 8.300 nan 0.000 0.497 384 D N 4.242 124.296 120.400 -0.577 0.000 2.346 384 D HA 0.628 5.268 4.640 -0.000 0.000 0.255 384 D C -0.335 175.520 176.300 -0.742 0.000 1.276 384 D CA 0.231 53.934 54.000 -0.494 0.000 0.941 384 D CB 0.973 41.630 40.800 -0.239 0.000 1.199 384 D HN 0.921 nan 8.370 nan 0.000 0.537 385 G N 1.845 110.048 108.800 -0.995 0.000 2.494 385 G HA2 0.394 4.354 3.960 -0.000 0.000 0.308 385 G HA3 0.394 4.354 3.960 -0.000 0.000 0.308 385 G C -1.311 173.371 174.900 -0.364 0.000 1.263 385 G CA -0.767 43.918 45.100 -0.692 0.000 0.840 385 G HN 0.200 nan 8.290 nan 0.000 0.479 386 E N -0.608 119.513 120.200 -0.132 0.000 2.191 386 E HA 0.537 4.887 4.350 -0.000 0.000 0.278 386 E C -1.167 175.517 176.600 0.141 0.000 0.972 386 E CA -0.587 55.803 56.400 -0.018 0.000 0.804 386 E CB 2.645 32.323 29.700 -0.036 0.000 1.110 386 E HN 0.317 nan 8.360 nan 0.000 0.394 387 L N 3.638 124.922 121.223 0.102 0.000 2.294 387 L HA 0.247 4.587 4.340 -0.000 0.000 0.283 387 L C -0.728 176.232 176.870 0.150 0.000 1.015 387 L CA -0.055 54.877 54.840 0.153 0.000 0.831 387 L CB 0.817 42.963 42.059 0.145 0.000 1.217 387 L HN 0.546 nan 8.230 nan 0.000 0.420 388 Q N 2.143 122.033 119.800 0.149 0.000 2.333 388 Q HA 0.570 4.910 4.340 -0.000 0.000 0.266 388 Q C -0.770 175.300 176.000 0.117 0.000 1.053 388 Q CA -0.992 54.902 55.803 0.152 0.000 0.890 388 Q CB 0.907 29.709 28.738 0.106 0.000 1.337 388 Q HN 0.536 nan 8.270 nan 0.000 0.474 389 E N -0.028 120.226 120.200 0.090 0.000 2.568 389 E HA 0.108 4.458 4.350 -0.000 0.000 0.262 389 E C 0.616 177.232 176.600 0.026 0.000 0.961 389 E CA 1.312 57.728 56.400 0.025 0.000 0.945 389 E CB -0.092 29.644 29.700 0.060 0.000 0.924 389 E HN 0.880 nan 8.360 nan 0.000 0.467 390 G N 2.227 110.984 108.800 -0.072 0.000 2.196 390 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.268 390 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.268 390 G C 0.401 175.451 174.900 0.250 0.000 0.975 390 G CA 0.791 45.960 45.100 0.115 0.000 0.648 390 G HN 0.462 nan 8.290 nan 0.000 0.538 391 R N -1.138 119.424 120.500 0.103 0.000 2.607 391 R HA 0.802 5.142 4.340 -0.000 0.000 0.261 391 R C -0.501 175.914 176.300 0.192 0.000 1.051 391 R CA -0.095 56.151 56.100 0.243 0.000 1.110 391 R CB 1.819 32.219 30.300 0.168 0.000 1.158 391 R HN 0.445 nan 8.270 nan 0.000 0.543 392 V N 2.650 122.718 119.914 0.257 0.000 2.932 392 V HA 0.555 4.675 4.120 -0.000 0.000 0.307 392 V C -1.941 174.148 176.094 -0.007 0.000 1.147 392 V CA -0.843 61.538 62.300 0.134 0.000 0.951 392 V CB 2.013 33.918 31.823 0.137 0.000 1.031 392 V HN 0.596 nan 8.190 nan 0.000 0.426 393 L N 6.895 128.056 121.223 -0.103 0.000 2.381 393 L HA 0.696 5.036 4.340 -0.000 0.000 0.274 393 L C -0.943 175.778 176.870 -0.248 0.000 0.988 393 L CA -0.028 54.656 54.840 -0.259 0.000 0.824 393 L CB 1.702 43.563 42.059 -0.331 0.000 1.263 393 L HN 0.638 nan 8.230 nan 0.000 0.410 394 I N 5.831 126.203 120.570 -0.330 0.000 2.315 394 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 394 I C -0.644 175.294 176.117 -0.299 0.000 1.006 394 I CA -0.754 60.346 61.300 -0.333 0.000 1.265 394 I CB 1.604 39.321 38.000 -0.472 0.000 1.387 394 I HN 0.291 nan 8.210 nan 0.000 0.475 395 V N 9.089 128.861 119.914 -0.238 0.000 2.294 395 V HA 0.248 4.368 4.120 -0.000 0.000 0.272 395 V C -1.993 173.906 176.094 -0.325 0.000 1.027 395 V CA -1.651 60.510 62.300 -0.232 0.000 0.823 395 V CB 0.794 32.557 31.823 -0.100 0.000 1.030 395 V HN 0.572 nan 8.190 nan 0.000 0.457 396 P HA 0.015 nan 4.420 nan 0.000 0.273 396 P C 1.012 178.148 177.300 -0.273 0.000 1.258 396 P CA 0.005 62.745 63.100 -0.600 0.000 0.802 396 P CB 0.660 31.700 31.700 -1.100 0.000 1.040 397 Q N 0.423 120.173 119.800 -0.083 0.000 1.858 397 Q HA -0.232 4.108 4.340 -0.000 0.000 0.240 397 Q C 0.927 177.049 176.000 0.204 0.000 1.014 397 Q CA 1.978 57.824 55.803 0.071 0.000 0.884 397 Q CB -0.558 28.227 28.738 0.078 0.000 0.957 397 Q HN 0.424 nan 8.270 nan 0.000 0.419 398 N N -0.397 118.465 118.700 0.270 0.000 2.413 398 N HA 0.054 4.794 4.740 -0.000 0.000 0.207 398 N C -0.929 174.716 175.510 0.225 0.000 1.206 398 N CA -0.626 52.555 53.050 0.218 0.000 0.832 398 N CB 0.158 38.673 38.487 0.046 0.000 1.037 398 N HN 0.026 nan 8.380 nan 0.000 0.467 399 F N 0.993 120.947 119.950 0.007 0.000 2.429 399 F HA 0.115 4.642 4.527 -0.000 0.000 0.348 399 F C 0.842 176.653 175.800 0.018 0.000 1.109 399 F CA -0.874 57.123 58.000 -0.006 0.000 1.232 399 F CB 0.428 39.421 39.000 -0.011 0.000 1.157 399 F HN -0.275 nan 8.300 nan 0.000 0.564 400 V N 4.159 124.166 119.914 0.155 0.000 2.546 400 V HA 0.502 4.622 4.120 -0.000 0.000 0.284 400 V C -0.190 175.946 176.094 0.071 0.000 1.050 400 V CA -0.580 61.785 62.300 0.109 0.000 0.981 400 V CB 1.276 33.147 31.823 0.080 0.000 0.990 400 V HN 0.537 nan 8.190 nan 0.000 0.474 401 V N 1.822 121.714 119.914 -0.037 0.000 2.789 401 V HA 1.009 5.129 4.120 -0.000 0.000 0.311 401 V C -0.215 175.979 176.094 0.167 0.000 1.073 401 V CA -0.815 61.501 62.300 0.028 0.000 0.921 401 V CB 1.575 33.397 31.823 -0.003 0.000 1.009 401 V HN 1.116 nan 8.190 nan 0.000 0.426 402 A N 2.146 125.108 122.820 0.237 0.000 2.488 402 A HA 1.010 5.330 4.320 -0.000 0.000 0.295 402 A C -0.546 176.996 177.584 -0.070 0.000 1.045 402 A CA -0.003 52.155 52.037 0.202 0.000 0.703 402 A CB 1.705 20.753 19.000 0.081 0.000 1.271 402 A HN 2.140 nan 8.150 nan 0.000 0.400 403 A N 1.663 124.169 122.820 -0.523 0.000 2.469 403 A HA 0.945 5.265 4.320 -0.000 0.000 0.299 403 A C -0.399 176.801 177.584 -0.640 0.000 1.098 403 A CA -0.702 50.865 52.037 -0.783 0.000 0.737 403 A CB 1.476 19.592 19.000 -1.474 0.000 1.312 403 A HN 0.942 nan 8.150 nan 0.000 0.414 404 R N 1.255 121.459 120.500 -0.493 0.000 2.473 404 R HA 0.425 4.765 4.340 -0.000 0.000 0.303 404 R C -0.650 175.432 176.300 -0.363 0.000 1.002 404 R CA -0.144 55.746 56.100 -0.351 0.000 0.884 404 R CB 1.579 31.736 30.300 -0.237 0.000 1.173 404 R HN 0.836 nan 8.270 nan 0.000 0.464 405 S N 2.538 118.058 115.700 -0.300 0.000 2.537 405 S HA 0.002 4.472 4.470 -0.000 0.000 0.286 405 S C 0.530 175.040 174.600 -0.150 0.000 1.299 405 S CA 0.291 58.355 58.200 -0.227 0.000 1.067 405 S CB 0.781 63.958 63.200 -0.040 0.000 0.864 405 S HN 0.723 nan 8.310 nan 0.000 0.494 406 Q N 2.522 122.237 119.800 -0.141 0.000 2.188 406 Q HA 0.290 4.630 4.340 -0.000 0.000 0.212 406 Q C -0.478 175.514 176.000 -0.014 0.000 0.846 406 Q CA -0.178 55.577 55.803 -0.081 0.000 0.989 406 Q CB 0.770 29.451 28.738 -0.094 0.000 1.114 406 Q HN 0.587 nan 8.270 nan 0.000 0.488 407 S N -0.353 115.366 115.700 0.032 0.000 2.638 407 S HA 0.320 4.790 4.470 -0.000 0.000 0.274 407 S C -1.361 173.285 174.600 0.077 0.000 1.157 407 S CA -0.804 57.438 58.200 0.069 0.000 0.826 407 S CB 1.783 65.056 63.200 0.122 0.000 1.139 407 S HN 0.036 nan 8.310 nan 0.000 0.474 408 D N 2.099 122.539 120.400 0.068 0.000 2.458 408 D HA 0.408 5.047 4.640 -0.000 0.000 0.258 408 D C -1.062 175.279 176.300 0.068 0.000 1.134 408 D CA -0.249 53.788 54.000 0.062 0.000 0.915 408 D CB 0.421 41.247 40.800 0.043 0.000 1.028 408 D HN 0.278 nan 8.370 nan 0.000 0.508 409 N N 0.729 119.476 118.700 0.078 0.000 2.402 409 N HA 0.303 5.043 4.740 -0.000 0.000 0.294 409 N C -0.742 174.842 175.510 0.124 0.000 1.203 409 N CA -0.540 52.568 53.050 0.097 0.000 0.838 409 N CB 1.406 39.941 38.487 0.080 0.000 1.306 409 N HN 0.196 nan 8.380 nan 0.000 0.510 410 F N 1.187 121.151 119.950 0.024 0.000 2.413 410 F HA 0.283 4.810 4.527 -0.000 0.000 0.359 410 F C -0.072 175.754 175.800 0.044 0.000 1.122 410 F CA -0.324 57.696 58.000 0.035 0.000 1.160 410 F CB 0.283 39.295 39.000 0.020 0.000 1.146 410 F HN 0.284 nan 8.300 nan 0.000 0.514 411 E N 6.596 126.452 120.200 -0.574 0.000 2.199 411 E HA 0.335 4.685 4.350 -0.000 0.000 0.269 411 E C -1.488 174.639 176.600 -0.788 0.000 0.899 411 E CA -0.822 55.201 56.400 -0.628 0.000 0.772 411 E CB 2.058 31.593 29.700 -0.276 0.000 1.155 411 E HN 0.670 nan 8.360 nan 0.000 0.408 412 Y N -1.108 118.703 120.300 -0.813 0.000 2.638 412 Y HA 0.739 5.289 4.550 -0.000 0.000 0.339 412 Y C -1.158 174.484 175.900 -0.431 0.000 1.084 412 Y CA -1.295 56.476 58.100 -0.549 0.000 1.068 412 Y CB 0.808 39.026 38.460 -0.402 0.000 1.294 412 Y HN 0.150 nan 8.280 nan 0.000 0.480 413 V N 0.484 120.276 119.914 -0.204 0.000 2.604 413 V HA 0.640 4.760 4.120 -0.000 0.000 0.305 413 V C -0.587 175.364 176.094 -0.237 0.000 1.043 413 V CA -0.822 61.207 62.300 -0.452 0.000 0.888 413 V CB 1.376 32.708 31.823 -0.819 0.000 0.995 413 V HN 0.825 nan 8.190 nan 0.000 0.429 414 S N 3.257 118.782 115.700 -0.291 0.000 2.667 414 S HA 0.632 5.102 4.470 -0.000 0.000 0.304 414 S C -0.898 173.565 174.600 -0.228 0.000 1.135 414 S CA -0.405 57.726 58.200 -0.115 0.000 1.125 414 S CB -0.077 63.175 63.200 0.088 0.000 0.996 414 S HN 0.457 nan 8.310 nan 0.000 0.474 415 F N 4.831 124.783 119.950 0.003 0.000 2.462 415 F HA 0.353 4.880 4.527 -0.000 0.000 0.360 415 F C 1.072 176.862 175.800 -0.017 0.000 1.134 415 F CA -0.417 57.576 58.000 -0.013 0.000 1.148 415 F CB 0.555 39.541 39.000 -0.023 0.000 1.147 415 F HN 0.166 nan 8.300 nan 0.000 0.550 416 K N 1.575 122.045 120.400 0.116 0.000 2.156 416 K HA 0.266 4.585 4.320 -0.000 0.000 0.271 416 K C 0.325 176.960 176.600 0.058 0.000 0.995 416 K CA -0.456 55.867 56.287 0.061 0.000 0.890 416 K CB 1.256 33.770 32.500 0.022 0.000 1.073 416 K HN 0.541 nan 8.250 nan 0.000 0.454 417 T N 0.323 114.897 114.554 0.034 0.000 4.098 417 T HA 0.195 4.545 4.350 -0.000 0.000 0.291 417 T C 0.002 174.709 174.700 0.011 0.000 1.440 417 T CA -0.629 61.484 62.100 0.021 0.000 1.164 417 T CB -0.683 68.190 68.868 0.007 0.000 1.313 417 T HN 0.515 nan 8.240 nan 0.000 0.951 418 N N 1.886 120.592 118.700 0.009 0.000 4.251 418 N HA -0.032 4.708 4.740 -0.000 0.000 0.189 418 N C -0.129 175.376 175.510 -0.007 0.000 1.037 418 N CA -0.260 52.789 53.050 -0.001 0.000 1.139 418 N CB 1.619 40.105 38.487 -0.001 0.000 1.614 418 N HN 0.566 nan 8.380 nan 0.000 0.802 419 D N 0.584 120.974 120.400 -0.017 0.000 2.350 419 D HA -0.077 4.563 4.640 -0.000 0.000 0.216 419 D C -0.013 176.269 176.300 -0.030 0.000 0.968 419 D CA 0.807 54.789 54.000 -0.029 0.000 0.894 419 D CB 0.098 40.872 40.800 -0.042 0.000 0.909 419 D HN 0.488 nan 8.370 nan 0.000 0.520 420 T N -0.703 113.836 114.554 -0.024 0.000 3.418 420 T HA 0.375 4.725 4.350 -0.000 0.000 0.315 420 T C -2.987 171.698 174.700 -0.026 0.000 1.447 420 T CA -1.611 60.473 62.100 -0.027 0.000 1.641 420 T CB 1.280 70.133 68.868 -0.025 0.000 0.904 420 T HN -0.149 nan 8.240 nan 0.000 0.640 421 P HA 0.405 nan 4.420 nan 0.000 0.276 421 P C -0.506 176.765 177.300 -0.049 0.000 1.230 421 P CA -0.370 62.711 63.100 -0.030 0.000 0.776 421 P CB 0.582 32.264 31.700 -0.030 0.000 0.888 422 M N 3.743 123.315 119.600 -0.047 0.000 2.227 422 M HA 0.482 4.962 4.480 -0.000 0.000 0.335 422 M C 0.217 176.450 176.300 -0.111 0.000 1.053 422 M CA -0.837 54.420 55.300 -0.072 0.000 0.973 422 M CB 1.442 34.012 32.600 -0.051 0.000 1.623 422 M HN 0.301 nan 8.290 nan 0.000 0.434 423 I N -0.579 119.903 120.570 -0.148 0.000 2.562 423 I HA 0.932 5.101 4.170 -0.000 0.000 0.301 423 I C -0.028 175.922 176.117 -0.278 0.000 1.003 423 I CA -0.636 60.549 61.300 -0.192 0.000 1.127 423 I CB 1.968 39.896 38.000 -0.121 0.000 1.304 423 I HN 0.684 nan 8.210 nan 0.000 0.446 424 G N 3.396 111.878 108.800 -0.530 0.000 2.415 424 G HA2 0.470 4.430 3.960 -0.000 0.000 0.317 424 G HA3 0.470 4.430 3.960 -0.000 0.000 0.317 424 G C -0.465 174.346 174.900 -0.148 0.000 1.152 424 G CA -0.359 44.428 45.100 -0.522 0.000 0.956 424 G HN 0.664 nan 8.290 nan 0.000 0.458 425 T N 2.905 117.467 114.554 0.013 0.000 2.794 425 T HA 0.125 4.475 4.350 -0.000 0.000 0.296 425 T C 1.183 175.976 174.700 0.156 0.000 0.949 425 T CA -0.114 62.070 62.100 0.140 0.000 1.101 425 T CB 1.257 70.201 68.868 0.126 0.000 0.905 425 T HN 0.189 nan 8.240 nan 0.000 0.516 426 L N 3.084 124.424 121.223 0.194 0.000 2.477 426 L HA 0.445 4.785 4.340 -0.000 0.000 0.220 426 L C 1.069 178.007 176.870 0.114 0.000 1.106 426 L CA 0.602 55.546 54.840 0.173 0.000 0.851 426 L CB -0.181 41.994 42.059 0.193 0.000 0.994 426 L HN 0.714 nan 8.230 nan 0.000 0.462 427 A N -1.608 121.274 122.820 0.103 0.000 2.422 427 A HA 0.799 5.119 4.320 -0.000 0.000 0.302 427 A C -0.103 177.527 177.584 0.078 0.000 1.041 427 A CA 0.046 52.122 52.037 0.064 0.000 0.708 427 A CB 1.247 20.274 19.000 0.046 0.000 1.257 427 A HN 0.236 nan 8.150 nan 0.000 0.414 428 G N -0.768 108.071 108.800 0.065 0.000 2.340 428 G HA2 0.513 4.473 3.960 -0.000 0.000 0.527 428 G HA3 0.513 4.473 3.960 -0.000 0.000 0.527 428 G C 0.678 175.616 174.900 0.063 0.000 1.381 428 G CA 0.208 45.358 45.100 0.085 0.000 1.001 428 G HN 2.017 nan 8.290 nan 0.000 0.626 429 A N 0.085 122.943 122.820 0.062 0.000 1.997 429 A HA -0.111 4.209 4.320 -0.000 0.000 0.221 429 A C 1.817 179.422 177.584 0.034 0.000 1.172 429 A CA 2.611 54.668 52.037 0.033 0.000 0.645 429 A CB -0.453 18.568 19.000 0.034 0.000 0.813 429 A HN 1.760 nan 8.150 nan 0.000 0.454 430 N N -0.566 118.164 118.700 0.051 0.000 2.235 430 N HA 0.045 4.785 4.740 -0.000 0.000 0.231 430 N C 0.236 175.776 175.510 0.049 0.000 1.177 430 N CA 0.571 53.646 53.050 0.042 0.000 0.874 430 N CB -0.492 38.017 38.487 0.037 0.000 1.097 430 N HN 0.412 nan 8.380 nan 0.000 0.518 431 S N 0.165 115.902 115.700 0.061 0.000 2.592 431 S HA 0.064 4.534 4.470 -0.000 0.000 0.256 431 S C 1.353 175.998 174.600 0.076 0.000 1.369 431 S CA -0.462 57.783 58.200 0.074 0.000 0.984 431 S CB 0.629 63.875 63.200 0.077 0.000 0.919 431 S HN 0.034 nan 8.310 nan 0.000 0.576 432 L N 0.509 121.794 121.223 0.103 0.000 2.056 432 L HA 0.081 4.421 4.340 -0.000 0.000 0.207 432 L C 2.371 179.307 176.870 0.110 0.000 1.078 432 L CA 1.432 56.342 54.840 0.117 0.000 0.749 432 L CB -1.011 41.151 42.059 0.171 0.000 0.901 432 L HN 0.728 nan 8.230 nan 0.000 0.433 433 L N -1.083 120.207 121.223 0.111 0.000 2.201 433 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 433 L C 2.233 179.144 176.870 0.068 0.000 1.105 433 L CA 1.024 55.927 54.840 0.105 0.000 0.775 433 L CB -0.873 41.224 42.059 0.063 0.000 0.913 433 L HN 0.428 nan 8.230 nan 0.000 0.440 434 N N 0.826 119.557 118.700 0.051 0.000 2.289 434 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 434 N C 1.625 177.158 175.510 0.038 0.000 1.016 434 N CA 1.409 54.480 53.050 0.035 0.000 0.872 434 N CB 0.261 38.766 38.487 0.031 0.000 0.973 434 N HN 0.337 nan 8.380 nan 0.000 0.433 435 A N 0.334 123.184 122.820 0.049 0.000 2.195 435 A HA 0.210 4.530 4.320 -0.000 0.000 0.210 435 A C 0.926 178.541 177.584 0.052 0.000 1.165 435 A CA -0.203 51.862 52.037 0.046 0.000 0.806 435 A CB 0.080 19.108 19.000 0.048 0.000 0.847 435 A HN 0.148 nan 8.150 nan 0.000 0.482 436 L N 1.368 122.630 121.223 0.066 0.000 2.367 436 L HA 0.229 4.569 4.340 -0.000 0.000 0.275 436 L C -2.308 174.599 176.870 0.062 0.000 1.129 436 L CA -2.005 52.879 54.840 0.073 0.000 0.839 436 L CB 0.719 42.842 42.059 0.106 0.000 1.133 436 L HN 0.030 nan 8.230 nan 0.000 0.453 437 P HA -0.087 nan 4.420 nan 0.000 0.261 437 P C 0.472 177.806 177.300 0.057 0.000 1.173 437 P CA 0.296 63.427 63.100 0.051 0.000 0.760 437 P CB 0.508 32.238 31.700 0.050 0.000 0.783 438 E N 2.074 122.299 120.200 0.042 0.000 2.147 438 E HA -0.305 4.045 4.350 -0.000 0.000 0.199 438 E C 1.516 178.135 176.600 0.030 0.000 1.005 438 E CA 1.447 57.866 56.400 0.031 0.000 0.810 438 E CB 0.074 29.784 29.700 0.017 0.000 0.736 438 E HN 0.560 nan 8.360 nan 0.000 0.460 439 E N -0.533 119.697 120.200 0.050 0.000 2.107 439 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 439 E C 2.144 178.827 176.600 0.138 0.000 0.982 439 E CA 1.153 57.601 56.400 0.079 0.000 0.809 439 E CB 0.214 29.994 29.700 0.133 0.000 0.756 439 E HN 0.283 nan 8.360 nan 0.000 0.459 440 V N -1.088 118.903 119.914 0.129 0.000 2.871 440 V HA -0.108 4.012 4.120 -0.000 0.000 0.256 440 V C 1.963 178.125 176.094 0.114 0.000 1.082 440 V CA 1.045 63.429 62.300 0.140 0.000 1.105 440 V CB -0.422 31.456 31.823 0.091 0.000 0.713 440 V HN 0.207 nan 8.190 nan 0.000 0.473 441 I N 0.174 120.818 120.570 0.124 0.000 2.315 441 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 441 I C 2.934 179.166 176.117 0.192 0.000 1.117 441 I CA 1.776 63.216 61.300 0.234 0.000 1.404 441 I CB -0.369 37.737 38.000 0.177 0.000 1.071 441 I HN 0.348 nan 8.210 nan 0.000 0.419 442 Q N 0.005 119.804 119.800 -0.002 0.000 2.084 442 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 442 Q C 2.023 177.870 176.000 -0.255 0.000 0.978 442 Q CA 1.820 57.523 55.803 -0.167 0.000 0.844 442 Q CB -0.179 28.335 28.738 -0.373 0.000 0.898 442 Q HN 0.649 nan 8.270 nan 0.000 0.426 443 H N -1.251 117.844 119.070 0.042 0.000 2.512 443 H HA -0.014 4.542 4.556 -0.000 0.000 0.279 443 H C 2.213 177.508 175.328 -0.055 0.000 0.999 443 H CA 1.487 57.535 56.048 -0.000 0.000 1.283 443 H CB 0.253 30.010 29.762 -0.008 0.000 1.421 443 H HN 0.321 nan 8.280 nan 0.000 0.554 444 T N -2.476 112.053 114.554 -0.041 0.000 3.067 444 T HA -0.016 4.334 4.350 -0.000 0.000 0.257 444 T C 1.146 175.533 174.700 -0.522 0.000 1.105 444 T CA 0.527 62.454 62.100 -0.289 0.000 1.104 444 T CB -0.062 68.548 68.868 -0.429 0.000 0.925 444 T HN 0.166 nan 8.240 nan 0.000 0.498 445 F N 1.041 120.991 119.950 -0.001 0.000 2.727 445 F HA 0.431 4.958 4.527 -0.000 0.000 0.302 445 F C 0.742 176.533 175.800 -0.014 0.000 1.107 445 F CA -0.891 57.104 58.000 -0.008 0.000 1.277 445 F CB -0.222 38.769 39.000 -0.014 0.000 1.079 445 F HN 0.124 nan 8.300 nan 0.000 0.594 446 N N 1.379 120.145 118.700 0.110 0.000 2.765 446 N HA -0.156 4.584 4.740 -0.000 0.000 0.254 446 N C -1.223 174.320 175.510 0.055 0.000 1.094 446 N CA 0.174 53.259 53.050 0.058 0.000 0.680 446 N CB -1.008 37.510 38.487 0.051 0.000 0.902 446 N HN 0.191 nan 8.380 nan 0.000 0.557 447 L N -0.151 121.091 121.223 0.032 0.000 2.230 447 L HA 0.605 4.945 4.340 -0.000 0.000 0.255 447 L C 0.417 177.266 176.870 -0.036 0.000 1.039 447 L CA -1.060 53.785 54.840 0.009 0.000 0.846 447 L CB 1.621 43.693 42.059 0.022 0.000 1.419 447 L HN 0.046 nan 8.230 nan 0.000 0.435 448 K N -0.683 119.699 120.400 -0.031 0.000 2.238 448 K HA 0.296 4.616 4.320 -0.000 0.000 0.239 448 K C 0.638 177.216 176.600 -0.037 0.000 0.987 448 K CA -0.522 55.742 56.287 -0.037 0.000 0.857 448 K CB 1.847 34.334 32.500 -0.021 0.000 1.154 448 K HN 0.533 nan 8.250 nan 0.000 0.439 449 S N 0.565 116.245 115.700 -0.034 0.000 2.389 449 S HA -0.273 4.197 4.470 -0.000 0.000 0.231 449 S C 1.808 176.396 174.600 -0.020 0.000 1.052 449 S CA 1.938 60.123 58.200 -0.024 0.000 1.053 449 S CB -0.058 63.134 63.200 -0.013 0.000 0.886 449 S HN 0.630 nan 8.310 nan 0.000 0.456 450 Q N 0.364 120.153 119.800 -0.019 0.000 2.020 450 Q HA -0.112 4.228 4.340 -0.000 0.000 0.198 450 Q C 2.271 178.256 176.000 -0.025 0.000 0.974 450 Q CA 1.719 57.510 55.803 -0.019 0.000 0.829 450 Q CB -0.521 28.207 28.738 -0.016 0.000 0.894 450 Q HN 0.762 nan 8.270 nan 0.000 0.433 451 Q N -0.120 119.664 119.800 -0.027 0.000 2.181 451 Q HA -0.119 4.221 4.340 -0.000 0.000 0.205 451 Q C 2.019 177.992 176.000 -0.045 0.000 0.980 451 Q CA 1.363 57.145 55.803 -0.035 0.000 0.862 451 Q CB -0.175 28.544 28.738 -0.032 0.000 0.905 451 Q HN 0.454 nan 8.270 nan 0.000 0.429 452 A N 1.349 124.148 122.820 -0.035 0.000 1.930 452 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 452 A C 2.001 179.566 177.584 -0.031 0.000 1.175 452 A CA 1.113 53.132 52.037 -0.031 0.000 0.627 452 A CB -0.307 18.684 19.000 -0.015 0.000 0.815 452 A HN 0.205 nan 8.150 nan 0.000 0.443 453 R N -0.708 119.775 120.500 -0.027 0.000 2.092 453 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 453 R C 2.371 178.651 176.300 -0.034 0.000 1.119 453 R CA 1.418 57.503 56.100 -0.025 0.000 0.970 453 R CB -0.312 29.975 30.300 -0.021 0.000 0.864 453 R HN 0.652 nan 8.270 nan 0.000 0.440 454 Q N 0.330 120.106 119.800 -0.039 0.000 2.170 454 Q HA -0.094 4.246 4.340 -0.000 0.000 0.203 454 Q C 2.075 178.042 176.000 -0.055 0.000 0.976 454 Q CA 1.082 56.858 55.803 -0.044 0.000 0.858 454 Q CB 0.063 28.775 28.738 -0.044 0.000 0.907 454 Q HN 0.402 nan 8.270 nan 0.000 0.433 455 I N 0.342 120.869 120.570 -0.071 0.000 2.500 455 I HA -0.227 3.942 4.170 -0.000 0.000 0.252 455 I C 1.913 177.992 176.117 -0.063 0.000 1.142 455 I CA 0.923 62.167 61.300 -0.093 0.000 1.451 455 I CB 0.036 37.941 38.000 -0.158 0.000 1.093 455 I HN 0.104 nan 8.210 nan 0.000 0.430 456 K N 0.483 120.856 120.400 -0.044 0.000 2.116 456 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 456 K C 1.056 177.639 176.600 -0.028 0.000 1.052 456 K CA 0.973 57.245 56.287 -0.025 0.000 0.952 456 K CB 0.009 32.501 32.500 -0.013 0.000 0.729 456 K HN 0.320 nan 8.250 nan 0.000 0.446 457 N N 0.185 118.863 118.700 -0.037 0.000 2.159 457 N HA 0.039 4.779 4.740 -0.000 0.000 0.217 457 N C 0.626 176.101 175.510 -0.059 0.000 1.223 457 N CA 0.095 53.117 53.050 -0.047 0.000 0.896 457 N CB 0.425 38.885 38.487 -0.044 0.000 1.064 457 N HN 0.067 nan 8.380 nan 0.000 0.518 458 N N 1.146 119.817 118.700 -0.049 0.000 2.309 458 N HA -0.074 4.666 4.740 -0.000 0.000 0.182 458 N C 0.215 175.695 175.510 -0.050 0.000 1.018 458 N CA 0.799 53.820 53.050 -0.048 0.000 0.876 458 N CB -0.058 38.407 38.487 -0.036 0.000 0.972 458 N HN 0.184 nan 8.380 nan 0.000 0.434 459 N N 0.749 119.425 118.700 -0.039 0.000 2.609 459 N HA 0.149 4.889 4.740 -0.000 0.000 0.234 459 N C -2.152 173.308 175.510 -0.084 0.000 1.001 459 N CA -1.609 51.432 53.050 -0.015 0.000 0.926 459 N CB 1.359 39.873 38.487 0.045 0.000 1.130 459 N HN 0.063 nan 8.380 nan 0.000 0.510 460 P HA 0.078 nan 4.420 nan 0.000 0.241 460 P C -0.312 176.776 177.300 -0.353 0.000 1.191 460 P CA 0.166 63.047 63.100 -0.365 0.000 0.771 460 P CB 0.038 31.428 31.700 -0.516 0.000 0.929 461 F N 1.005 120.959 119.950 0.006 0.000 2.385 461 F HA 0.391 4.918 4.527 -0.000 0.000 0.336 461 F C 1.245 177.068 175.800 0.039 0.000 1.100 461 F CA -1.050 56.960 58.000 0.016 0.000 1.116 461 F CB 0.603 39.607 39.000 0.007 0.000 1.166 461 F HN -0.361 nan 8.300 nan 0.000 0.511 462 K N 3.661 124.230 120.400 0.280 0.000 2.276 462 K HA 0.162 4.482 4.320 -0.000 0.000 0.285 462 K C 0.615 177.379 176.600 0.275 0.000 1.062 462 K CA -0.312 56.102 56.287 0.211 0.000 0.918 462 K CB -0.109 32.484 32.500 0.154 0.000 1.055 462 K HN 0.636 nan 8.250 nan 0.000 0.477 463 F N 2.731 122.713 119.950 0.053 0.000 2.595 463 F HA -0.411 4.116 4.527 -0.000 0.000 0.647 463 F C -0.538 175.298 175.800 0.061 0.000 0.489 463 F CA 1.613 59.624 58.000 0.019 0.000 0.686 463 F CB -0.882 38.091 39.000 -0.046 0.000 1.598 463 F HN 0.486 nan 8.300 nan 0.000 0.257 464 L N 0.926 122.179 121.223 0.050 0.000 2.275 464 L HA 0.586 4.926 4.340 -0.000 0.000 0.288 464 L C -0.292 176.510 176.870 -0.113 0.000 1.046 464 L CA -0.478 54.317 54.840 -0.076 0.000 0.805 464 L CB 1.189 43.264 42.059 0.028 0.000 1.193 464 L HN 0.112 nan 8.230 nan 0.000 0.426 465 V N 7.169 127.004 119.914 -0.132 0.000 2.581 465 V HA 0.699 4.819 4.120 -0.000 0.000 0.303 465 V C -2.332 173.636 176.094 -0.209 0.000 1.041 465 V CA -2.121 60.089 62.300 -0.150 0.000 0.907 465 V CB 2.346 34.165 31.823 -0.008 0.000 0.994 465 V HN 0.648 nan 8.190 nan 0.000 0.442 466 P HA 0.385 nan 4.420 nan 0.000 0.275 466 P C -2.747 174.486 177.300 -0.111 0.000 1.266 466 P CA -1.331 61.639 63.100 -0.215 0.000 0.793 466 P CB -0.142 31.397 31.700 -0.268 0.000 1.074 467 P HA -0.016 nan 4.420 nan 0.000 0.267 467 P C 0.756 178.033 177.300 -0.038 0.000 1.201 467 P CA 0.514 63.579 63.100 -0.058 0.000 0.775 467 P CB 0.218 31.888 31.700 -0.049 0.000 0.854 468 Q N 1.022 120.803 119.800 -0.033 0.000 2.291 468 Q HA -0.150 4.190 4.340 -0.000 0.000 0.205 468 Q C -0.403 175.591 176.000 -0.010 0.000 0.970 468 Q CA 0.754 56.546 55.803 -0.018 0.000 0.876 468 Q CB -0.257 28.467 28.738 -0.023 0.000 0.935 468 Q HN 0.518 nan 8.270 nan 0.000 0.455 469 E N 0.003 120.194 120.200 -0.014 0.000 4.675 469 E HA -0.136 4.214 4.350 -0.000 0.000 0.163 469 E C -1.291 175.303 176.600 -0.009 0.000 1.720 469 E CA 0.275 56.669 56.400 -0.009 0.000 1.052 469 E CB -0.726 28.973 29.700 -0.001 0.000 1.047 469 E HN 0.124 nan 8.360 nan 0.000 0.344 470 S N 0.000 115.693 115.700 -0.012 0.000 2.498 470 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 470 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 470 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 470 S HN 0.000 nan 8.310 nan 0.000 0.517