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 1ymx_1_B DATA FIRST_RESID 27 DATA SEQUENCE SAVQQKLAAL EKSSGGRLGV ALIDTADNTQ VXLYRGDERF PMCSTSKVMA DATA SEQUENCE AAAVLKQSET QKQLLNQPVE IKPADLVNYN PIAEKHVNGT MTLAELSAAA DATA SEQUENCE LQYSDNTAMN KLIAQLGGPG GVTAFARAIG DETFRLDRTE PTLNTAIPGD DATA SEQUENCE PRDTTTPRAM AQTLRQLTLG HALGETQRAQ LVTWLKGNTT GAASIRAGLP DATA SEQUENCE TSWTAGDKTG SGXDYGTTND IAVIWPXQGR APLVLVTYFT QPQQNAESRR DATA SEQUENCE DVLASAARII AEGL 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.612 174.600 0.019 0.000 1.055 27 S CA 0.000 58.215 58.200 0.024 0.000 1.107 27 S CB 0.000 63.213 63.200 0.022 0.000 0.593 28 A N 0.754 123.581 122.820 0.011 0.000 1.877 28 A HA 0.093 4.413 4.320 0.000 0.000 0.216 28 A C 2.121 179.702 177.584 -0.005 0.000 1.186 28 A CA 2.196 54.234 52.037 0.003 0.000 0.620 28 A CB -1.488 17.512 19.000 0.000 0.000 0.822 28 A HN 1.213 nan 8.150 nan 0.000 0.443 29 V N 0.361 120.272 119.914 -0.004 0.000 2.392 29 V HA -0.306 3.814 4.120 0.000 0.000 0.249 29 V C 2.729 178.807 176.094 -0.027 0.000 1.059 29 V CA 2.083 64.372 62.300 -0.018 0.000 1.051 29 V CB -0.864 30.955 31.823 -0.008 0.000 0.658 29 V HN 0.555 nan 8.190 nan 0.000 0.455 30 Q N -0.036 119.769 119.800 0.009 0.000 2.061 30 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 30 Q C 2.321 178.322 176.000 0.003 0.000 0.984 30 Q CA 1.937 57.764 55.803 0.040 0.000 0.846 30 Q CB -0.429 28.362 28.738 0.088 0.000 0.902 30 Q HN 0.745 nan 8.270 nan 0.000 0.421 31 Q N 0.482 120.284 119.800 0.003 0.000 2.084 31 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 31 Q C 2.107 178.079 176.000 -0.046 0.000 0.978 31 Q CA 1.048 56.848 55.803 -0.004 0.000 0.844 31 Q CB -0.116 28.623 28.738 0.001 0.000 0.898 31 Q HN 0.311 nan 8.270 nan 0.000 0.426 32 K N 0.617 120.980 120.400 -0.061 0.000 2.057 32 K HA -0.107 4.213 4.320 0.000 0.000 0.207 32 K C 2.134 178.648 176.600 -0.144 0.000 1.049 32 K CA 0.977 57.215 56.287 -0.082 0.000 0.931 32 K CB -0.143 32.315 32.500 -0.069 0.000 0.714 32 K HN 0.211 nan 8.250 nan 0.000 0.440 33 L N 0.525 121.614 121.223 -0.223 0.000 2.093 33 L HA -0.126 4.214 4.340 0.000 0.000 0.208 33 L C 2.622 179.171 176.870 -0.535 0.000 1.085 33 L CA 0.909 55.502 54.840 -0.411 0.000 0.755 33 L CB -0.555 41.164 42.059 -0.566 0.000 0.904 33 L HN 0.167 nan 8.230 nan 0.000 0.435 34 A N 0.097 122.668 122.820 -0.415 0.000 1.933 34 A HA -0.141 4.179 4.320 0.000 0.000 0.218 34 A C 2.528 180.077 177.584 -0.058 0.000 1.175 34 A CA 1.660 53.601 52.037 -0.160 0.000 0.628 34 A CB -0.614 18.432 19.000 0.076 0.000 0.814 34 A HN 0.388 nan 8.150 nan 0.000 0.444 35 A N -0.327 122.453 122.820 -0.066 0.000 1.898 35 A HA -0.000 4.320 4.320 0.000 0.000 0.216 35 A C 2.134 179.693 177.584 -0.041 0.000 1.181 35 A CA 1.674 53.691 52.037 -0.033 0.000 0.620 35 A CB -0.648 18.332 19.000 -0.034 0.000 0.819 35 A HN 0.808 nan 8.150 nan 0.000 0.442 36 L N 0.252 121.426 121.223 -0.082 0.000 2.042 36 L HA -0.171 4.170 4.340 0.000 0.000 0.210 36 L C 2.236 179.080 176.870 -0.044 0.000 1.076 36 L CA 2.831 57.621 54.840 -0.083 0.000 0.749 36 L CB -0.690 41.292 42.059 -0.127 0.000 0.893 36 L HN 0.605 nan 8.230 nan 0.000 0.432 37 E N -0.393 119.791 120.200 -0.026 0.000 2.077 37 E HA -0.325 4.025 4.350 0.000 0.000 0.193 37 E C 2.251 178.931 176.600 0.132 0.000 0.989 37 E CA 1.526 57.990 56.400 0.107 0.000 0.800 37 E CB -0.106 29.701 29.700 0.178 0.000 0.746 37 E HN 0.553 nan 8.360 nan 0.000 0.452 38 K N 0.422 120.873 120.400 0.085 0.000 2.057 38 K HA -0.146 4.174 4.320 0.000 0.000 0.207 38 K C 2.283 178.925 176.600 0.070 0.000 1.049 38 K CA 1.783 58.120 56.287 0.082 0.000 0.931 38 K CB -0.180 32.355 32.500 0.059 0.000 0.714 38 K HN 0.170 nan 8.250 nan 0.000 0.440 39 S N -0.091 115.635 115.700 0.043 0.000 2.402 39 S HA -0.161 4.309 4.470 0.000 0.000 0.229 39 S C 2.031 176.663 174.600 0.053 0.000 1.021 39 S CA 1.419 59.638 58.200 0.032 0.000 0.974 39 S CB -0.568 62.634 63.200 0.003 0.000 0.800 39 S HN 0.443 nan 8.310 nan 0.000 0.484 40 S N 1.028 116.773 115.700 0.075 0.000 2.447 40 S HA 0.257 4.727 4.470 0.000 0.000 0.233 40 S C 1.922 176.672 174.600 0.249 0.000 1.006 40 S CA 1.068 59.351 58.200 0.138 0.000 0.957 40 S CB -1.182 62.091 63.200 0.121 0.000 0.773 40 S HN 1.616 nan 8.310 nan 0.000 0.507 41 G N 0.165 109.084 108.800 0.198 0.000 2.212 41 G HA2 -0.124 3.837 3.960 0.000 0.000 0.266 41 G HA3 -0.124 3.837 3.960 0.000 0.000 0.266 41 G C 0.468 175.464 174.900 0.160 0.000 0.978 41 G CA 0.284 45.479 45.100 0.159 0.000 0.632 41 G HN 1.166 nan 8.290 nan 0.000 0.537 42 G N -1.013 107.947 108.800 0.266 0.000 2.990 42 G HA2 0.674 4.634 3.960 0.000 0.000 0.208 42 G HA3 0.674 4.634 3.960 0.000 0.000 0.208 42 G C -0.358 174.607 174.900 0.110 0.000 1.334 42 G CA -0.261 44.849 45.100 0.016 0.000 1.024 42 G HN 0.552 nan 8.290 nan 0.000 0.574 43 R N -0.470 120.004 120.500 -0.044 0.000 2.360 43 R HA 0.544 4.884 4.340 0.000 0.000 0.318 43 R C -1.554 175.037 176.300 0.485 0.000 0.950 43 R CA -0.601 55.614 56.100 0.193 0.000 0.837 43 R CB 1.153 31.480 30.300 0.045 0.000 1.165 43 R HN 0.335 nan 8.270 nan 0.000 0.458 44 L N 3.429 125.022 121.223 0.618 0.000 2.317 44 L HA 0.718 5.058 4.340 0.000 0.000 0.281 44 L C -0.641 176.535 176.870 0.509 0.000 1.024 44 L CA -0.052 55.147 54.840 0.598 0.000 0.810 44 L CB 2.027 44.352 42.059 0.443 0.000 1.240 44 L HN 0.713 nan 8.230 nan 0.000 0.427 45 G N 4.458 113.268 108.800 0.017 0.000 2.626 45 G HA2 0.629 4.589 3.960 0.000 0.000 0.304 45 G HA3 0.629 4.589 3.960 0.000 0.000 0.304 45 G C -1.809 172.996 174.900 -0.159 0.000 1.385 45 G CA -0.393 44.577 45.100 -0.217 0.000 0.957 45 G HN 0.538 nan 8.290 nan 0.000 0.504 46 V N 0.818 120.738 119.914 0.010 0.000 2.709 46 V HA 0.870 4.990 4.120 0.000 0.000 0.308 46 V C -0.099 175.977 176.094 -0.030 0.000 1.062 46 V CA -0.762 61.516 62.300 -0.038 0.000 0.901 46 V CB 1.809 33.643 31.823 0.018 0.000 1.003 46 V HN 1.242 nan 8.190 nan 0.000 0.425 47 A N 4.452 127.220 122.820 -0.086 0.000 2.414 47 A HA 0.832 5.152 4.320 0.000 0.000 0.286 47 A C -1.507 176.036 177.584 -0.068 0.000 1.073 47 A CA -0.391 51.611 52.037 -0.060 0.000 0.727 47 A CB 1.398 20.355 19.000 -0.071 0.000 1.215 47 A HN 0.968 nan 8.150 nan 0.000 0.430 48 L N 3.138 124.336 121.223 -0.042 0.000 2.329 48 L HA 0.851 5.191 4.340 0.000 0.000 0.279 48 L C -1.167 175.675 176.870 -0.046 0.000 1.014 48 L CA -0.401 54.411 54.840 -0.046 0.000 0.814 48 L CB 1.211 43.252 42.059 -0.029 0.000 1.257 48 L HN 0.582 nan 8.230 nan 0.000 0.424 49 I N 4.173 124.706 120.570 -0.063 0.000 2.447 49 I HA 0.305 4.475 4.170 0.000 0.000 0.287 49 I C -1.155 174.914 176.117 -0.080 0.000 1.023 49 I CA -0.551 60.712 61.300 -0.062 0.000 1.083 49 I CB 1.774 39.733 38.000 -0.067 0.000 1.245 49 I HN 0.563 nan 8.210 nan 0.000 0.434 50 D N 4.733 125.093 120.400 -0.067 0.000 2.396 50 D HA 0.091 4.731 4.640 0.000 0.000 0.225 50 D C 1.245 177.496 176.300 -0.081 0.000 1.121 50 D CA -0.269 53.682 54.000 -0.081 0.000 0.853 50 D CB 1.428 42.193 40.800 -0.059 0.000 1.043 50 D HN 0.657 nan 8.370 nan 0.000 0.500 51 T N 0.923 115.414 114.554 -0.105 0.000 3.163 51 T HA 0.022 4.373 4.350 0.000 0.000 0.260 51 T C 1.653 176.312 174.700 -0.069 0.000 1.156 51 T CA 0.698 62.745 62.100 -0.087 0.000 1.072 51 T CB 0.043 68.848 68.868 -0.106 0.000 0.937 51 T HN 0.271 nan 8.240 nan 0.000 0.528 52 A N 2.584 125.361 122.820 -0.072 0.000 1.969 52 A HA 0.033 4.353 4.320 0.000 0.000 0.218 52 A C 1.854 179.416 177.584 -0.038 0.000 1.169 52 A CA 1.480 53.484 52.037 -0.055 0.000 0.635 52 A CB -0.252 18.712 19.000 -0.059 0.000 0.810 52 A HN 0.757 nan 8.150 nan 0.000 0.445 53 D N -4.469 115.909 120.400 -0.037 0.000 2.530 53 D HA 0.069 4.709 4.640 0.000 0.000 0.253 53 D C 0.015 176.301 176.300 -0.024 0.000 1.338 53 D CA 0.077 54.062 54.000 -0.026 0.000 0.806 53 D CB -0.625 40.163 40.800 -0.021 0.000 1.160 53 D HN 0.137 nan 8.370 nan 0.000 0.514 54 N N 0.461 119.142 118.700 -0.031 0.000 2.782 54 N HA -0.143 4.597 4.740 0.000 0.000 0.251 54 N C -0.283 175.212 175.510 -0.024 0.000 1.101 54 N CA 1.457 54.490 53.050 -0.029 0.000 0.764 54 N CB -2.250 36.224 38.487 -0.021 0.000 1.122 54 N HN 0.682 nan 8.380 nan 0.000 0.561 55 T N -2.177 112.362 114.554 -0.024 0.000 2.828 55 T HA 0.566 4.916 4.350 0.000 0.000 0.290 55 T C 0.336 175.024 174.700 -0.019 0.000 1.019 55 T CA -0.327 61.763 62.100 -0.017 0.000 1.031 55 T CB 2.080 70.940 68.868 -0.013 0.000 1.001 55 T HN 0.190 nan 8.240 nan 0.000 0.531 56 Q N -0.214 119.579 119.800 -0.010 0.000 2.501 56 Q HA 0.747 5.087 4.340 0.000 0.000 0.288 56 Q C -1.289 174.712 176.000 0.002 0.000 1.051 56 Q CA -1.095 54.702 55.803 -0.009 0.000 0.788 56 Q CB 2.736 31.469 28.738 -0.008 0.000 1.469 56 Q HN 0.563 nan 8.270 nan 0.000 0.416 60 Y N 3.369 123.681 120.300 0.020 0.000 2.327 60 Y HA 0.516 5.066 4.550 0.000 0.000 0.325 60 Y C 0.433 176.387 175.900 0.091 0.000 0.999 60 Y CA -0.533 57.595 58.100 0.047 0.000 1.195 60 Y CB 1.213 39.697 38.460 0.040 0.000 1.132 60 Y HN 0.605 nan 8.280 nan 0.000 0.455 61 R N 2.911 123.247 120.500 -0.273 0.000 3.525 61 R HA -0.220 4.120 4.340 0.000 0.000 0.276 61 R C 1.193 177.560 176.300 0.111 0.000 1.116 61 R CA 0.703 56.753 56.100 -0.083 0.000 0.745 61 R CB -1.638 28.684 30.300 0.037 0.000 1.185 61 R HN 1.005 nan 8.270 nan 0.000 0.454 62 G N 0.226 109.061 108.800 0.059 0.000 2.470 62 G HA2 -0.222 3.739 3.960 0.000 0.000 0.220 62 G HA3 -0.222 3.739 3.960 0.000 0.000 0.220 62 G C 0.820 175.777 174.900 0.096 0.000 1.121 62 G CA 0.946 46.091 45.100 0.074 0.000 0.766 62 G HN 0.385 nan 8.290 nan 0.000 0.553 63 D N 0.012 120.461 120.400 0.081 0.000 2.395 63 D HA 0.109 4.750 4.640 0.000 0.000 0.213 63 D C 0.459 176.807 176.300 0.080 0.000 1.110 63 D CA -0.006 54.038 54.000 0.073 0.000 0.835 63 D CB 0.662 41.482 40.800 0.034 0.000 0.965 63 D HN 0.412 nan 8.370 nan 0.000 0.505 64 E N 1.032 121.308 120.200 0.125 0.000 2.319 64 E HA 0.299 4.649 4.350 0.000 0.000 0.268 64 E C 0.233 176.905 176.600 0.120 0.000 1.050 64 E CA -0.394 56.035 56.400 0.049 0.000 0.878 64 E CB 1.728 31.402 29.700 -0.044 0.000 1.066 64 E HN -0.131 nan 8.360 nan 0.000 0.406 65 R N 1.534 122.011 120.500 -0.039 0.000 2.410 65 R HA 0.395 4.735 4.340 0.000 0.000 0.288 65 R C -0.830 175.380 176.300 -0.149 0.000 1.051 65 R CA -0.091 56.017 56.100 0.013 0.000 1.021 65 R CB 0.560 30.828 30.300 -0.052 0.000 1.032 65 R HN 0.326 nan 8.270 nan 0.000 0.481 66 F N 1.863 121.792 119.950 -0.035 0.000 2.588 66 F HA 0.361 4.888 4.527 0.000 0.000 0.310 66 F C -2.063 173.585 175.800 -0.253 0.000 1.082 66 F CA -2.773 55.152 58.000 -0.125 0.000 0.929 66 F CB 2.022 40.966 39.000 -0.093 0.000 1.254 66 F HN 0.305 nan 8.300 nan 0.000 0.455 67 P HA 0.226 nan 4.420 nan 0.000 0.271 67 P C 0.417 177.559 177.300 -0.263 0.000 1.233 67 P CA 0.122 63.137 63.100 -0.142 0.000 0.764 67 P CB 0.550 32.190 31.700 -0.099 0.000 0.825 68 M N 1.224 120.672 119.600 -0.253 0.000 2.254 68 M HA -0.106 4.374 4.480 0.000 0.000 0.265 68 M C 0.986 177.210 176.300 -0.127 0.000 1.066 68 M CA 0.926 56.064 55.300 -0.270 0.000 1.123 68 M CB -0.637 31.910 32.600 -0.089 0.000 1.388 68 M HN 0.419 nan 8.290 nan 0.000 0.425 69 C N -0.979 118.277 119.300 -0.074 0.000 0.168 69 C HA -0.275 4.186 4.460 0.000 0.000 0.017 69 C C 2.193 177.200 174.990 0.028 0.000 0.171 69 C CA 0.633 59.641 59.018 -0.016 0.000 0.499 69 C CB -1.775 25.959 27.740 -0.011 0.000 3.212 69 C HN 0.562 nan 8.230 nan 0.000 1.118 70 S N 0.900 116.628 115.700 0.046 0.000 2.493 70 S HA -0.145 4.325 4.470 0.000 0.000 0.243 70 S C 1.649 176.311 174.600 0.103 0.000 0.991 70 S CA 1.862 60.105 58.200 0.072 0.000 0.957 70 S CB -0.508 62.731 63.200 0.065 0.000 0.756 70 S HN 0.996 nan 8.310 nan 0.000 0.521 71 T N 0.249 114.877 114.554 0.124 0.000 3.007 71 T HA -0.060 4.290 4.350 0.000 0.000 0.270 71 T C 1.847 176.671 174.700 0.207 0.000 1.107 71 T CA 1.149 63.357 62.100 0.179 0.000 1.118 71 T CB -0.501 68.532 68.868 0.276 0.000 0.889 71 T HN 0.473 nan 8.240 nan 0.000 0.506 72 S N 1.585 117.401 115.700 0.194 0.000 2.447 72 S HA -0.024 4.446 4.470 0.000 0.000 0.233 72 S C 1.900 176.640 174.600 0.234 0.000 1.006 72 S CA 0.355 58.721 58.200 0.277 0.000 0.957 72 S CB -0.488 62.833 63.200 0.202 0.000 0.773 72 S HN 0.593 nan 8.310 nan 0.000 0.507 73 K N 0.837 121.331 120.400 0.157 0.000 2.209 73 K HA 0.001 4.321 4.320 0.000 0.000 0.204 73 K C 1.911 178.576 176.600 0.109 0.000 1.048 73 K CA 1.207 57.562 56.287 0.113 0.000 0.940 73 K CB -0.479 32.070 32.500 0.082 0.000 0.729 73 K HN 0.306 nan 8.250 nan 0.000 0.451 74 V N 1.247 121.242 119.914 0.134 0.000 2.343 74 V HA -0.257 3.863 4.120 0.000 0.000 0.247 74 V C 2.266 178.430 176.094 0.117 0.000 1.051 74 V CA 1.612 63.989 62.300 0.129 0.000 1.036 74 V CB -0.308 31.598 31.823 0.139 0.000 0.654 74 V HN 0.316 nan 8.190 nan 0.000 0.451 75 M N 0.521 120.192 119.600 0.118 0.000 2.175 75 M HA -0.033 4.448 4.480 0.000 0.000 0.264 75 M C 2.028 178.355 176.300 0.046 0.000 1.063 75 M CA 2.052 57.388 55.300 0.059 0.000 1.119 75 M CB -0.617 31.864 32.600 -0.199 0.000 1.377 75 M HN 0.265 nan 8.290 nan 0.000 0.415 76 A N -0.394 122.468 122.820 0.071 0.000 1.873 76 A HA 0.069 4.389 4.320 0.000 0.000 0.215 76 A C 2.344 179.902 177.584 -0.043 0.000 1.186 76 A CA 1.878 53.929 52.037 0.023 0.000 0.616 76 A CB -1.406 17.630 19.000 0.061 0.000 0.823 76 A HN 0.592 nan 8.150 nan 0.000 0.442 77 A N -0.100 122.717 122.820 -0.005 0.000 1.902 77 A HA 0.156 4.476 4.320 0.000 0.000 0.217 77 A C 2.496 180.081 177.584 0.001 0.000 1.181 77 A CA 2.102 54.143 52.037 0.006 0.000 0.623 77 A CB -1.016 18.009 19.000 0.042 0.000 0.818 77 A HN 1.068 nan 8.150 nan 0.000 0.443 78 A N -0.178 122.627 122.820 -0.026 0.000 1.933 78 A HA 0.158 4.478 4.320 0.000 0.000 0.218 78 A C 2.473 179.700 177.584 -0.595 0.000 1.175 78 A CA 2.031 54.005 52.037 -0.106 0.000 0.628 78 A CB -0.927 18.137 19.000 0.107 0.000 0.814 78 A HN 1.049 nan 8.150 nan 0.000 0.444 79 A N -0.649 121.632 122.820 -0.898 0.000 1.933 79 A HA 0.020 4.340 4.320 0.000 0.000 0.218 79 A C 2.193 179.443 177.584 -0.557 0.000 1.175 79 A CA 1.737 52.995 52.037 -1.299 0.000 0.628 79 A CB -0.783 17.794 19.000 -0.705 0.000 0.814 79 A HN 0.380 nan 8.150 nan 0.000 0.444 80 V N -0.059 119.683 119.914 -0.285 0.000 2.453 80 V HA -0.200 3.921 4.120 0.000 0.000 0.247 80 V C 2.509 178.552 176.094 -0.085 0.000 1.048 80 V CA 1.632 63.855 62.300 -0.129 0.000 1.049 80 V CB -0.668 31.123 31.823 -0.053 0.000 0.672 80 V HN 0.556 nan 8.190 nan 0.000 0.457 81 L N 0.033 121.212 121.223 -0.073 0.000 2.046 81 L HA -0.206 4.135 4.340 0.000 0.000 0.208 81 L C 2.618 179.456 176.870 -0.053 0.000 1.077 81 L CA 1.730 56.559 54.840 -0.017 0.000 0.747 81 L CB -0.504 41.566 42.059 0.018 0.000 0.896 81 L HN 0.296 nan 8.230 nan 0.000 0.432 82 K N 0.264 120.585 120.400 -0.132 0.000 2.097 82 K HA -0.189 4.131 4.320 0.000 0.000 0.206 82 K C 2.042 178.624 176.600 -0.029 0.000 1.049 82 K CA 1.515 57.772 56.287 -0.050 0.000 0.933 82 K CB -0.141 32.345 32.500 -0.024 0.000 0.717 82 K HN 0.295 nan 8.250 nan 0.000 0.442 83 Q N -0.154 119.606 119.800 -0.067 0.000 2.124 83 Q HA -0.107 4.234 4.340 0.000 0.000 0.202 83 Q C 1.915 177.910 176.000 -0.009 0.000 0.977 83 Q CA 1.696 57.483 55.803 -0.027 0.000 0.850 83 Q CB -0.150 28.566 28.738 -0.036 0.000 0.901 83 Q HN 0.546 nan 8.270 nan 0.000 0.429 84 S N 0.271 115.965 115.700 -0.010 0.000 2.507 84 S HA -0.130 4.341 4.470 0.000 0.000 0.235 84 S C 1.415 176.018 174.600 0.005 0.000 0.988 84 S CA 0.785 58.986 58.200 0.003 0.000 0.944 84 S CB -0.074 63.134 63.200 0.012 0.000 0.762 84 S HN 0.320 nan 8.310 nan 0.000 0.526 85 E N 0.990 121.194 120.200 0.007 0.000 2.204 85 E HA -0.085 4.265 4.350 0.000 0.000 0.194 85 E C 2.076 178.684 176.600 0.014 0.000 0.989 85 E CA 1.592 57.999 56.400 0.013 0.000 0.824 85 E CB -0.109 29.606 29.700 0.025 0.000 0.756 85 E HN 0.944 nan 8.360 nan 0.000 0.477 86 T N -2.700 111.863 114.554 0.014 0.000 3.000 86 T HA 0.071 4.421 4.350 0.000 0.000 0.248 86 T C 0.981 175.687 174.700 0.010 0.000 1.034 86 T CA -0.254 61.854 62.100 0.014 0.000 1.060 86 T CB 0.227 69.105 68.868 0.017 0.000 0.983 86 T HN -0.102 nan 8.240 nan 0.000 0.482 87 Q N 1.431 121.236 119.800 0.009 0.000 2.673 87 Q HA 0.358 4.698 4.340 0.000 0.000 0.224 87 Q C 0.627 176.631 176.000 0.007 0.000 1.226 87 Q CA -0.374 55.434 55.803 0.007 0.000 1.019 87 Q CB 0.885 29.626 28.738 0.006 0.000 1.312 87 Q HN 0.420 nan 8.270 nan 0.000 0.566 88 K N 0.559 120.963 120.400 0.007 0.000 2.160 88 K HA -0.190 4.130 4.320 0.000 0.000 0.206 88 K C 1.080 177.684 176.600 0.007 0.000 1.047 88 K CA 1.120 57.410 56.287 0.006 0.000 0.930 88 K CB 0.248 32.750 32.500 0.004 0.000 0.720 88 K HN 0.385 nan 8.250 nan 0.000 0.450 89 Q N 0.220 120.025 119.800 0.007 0.000 2.220 89 Q HA 0.080 4.421 4.340 0.000 0.000 0.205 89 Q C 1.553 177.559 176.000 0.011 0.000 0.865 89 Q CA 0.031 55.839 55.803 0.009 0.000 0.960 89 Q CB 0.317 29.059 28.738 0.006 0.000 1.097 89 Q HN 0.173 nan 8.270 nan 0.000 0.493 90 L N 0.605 121.835 121.223 0.012 0.000 2.043 90 L HA -0.155 4.185 4.340 0.000 0.000 0.212 90 L C 1.746 178.628 176.870 0.020 0.000 1.075 90 L CA 1.743 56.590 54.840 0.012 0.000 0.752 90 L CB -0.502 41.563 42.059 0.010 0.000 0.891 90 L HN 0.225 nan 8.230 nan 0.000 0.432 91 L N -0.268 120.975 121.223 0.033 0.000 2.353 91 L HA -0.163 4.178 4.340 0.000 0.000 0.220 91 L C 1.389 178.285 176.870 0.042 0.000 1.133 91 L CA 0.714 55.587 54.840 0.055 0.000 0.798 91 L CB -0.653 41.460 42.059 0.090 0.000 0.922 91 L HN 0.436 nan 8.230 nan 0.000 0.445 92 N N -0.451 118.264 118.700 0.026 0.000 2.280 92 N HA -0.026 4.714 4.740 0.000 0.000 0.192 92 N C 0.583 176.096 175.510 0.004 0.000 1.109 92 N CA 0.071 53.130 53.050 0.016 0.000 0.855 92 N CB 0.281 38.776 38.487 0.014 0.000 0.974 92 N HN 0.428 nan 8.380 nan 0.000 0.482 93 Q N 2.354 122.156 119.800 0.003 0.000 2.311 93 Q HA 0.144 4.484 4.340 0.000 0.000 0.272 93 Q C -2.546 173.447 176.000 -0.012 0.000 1.012 93 Q CA -1.280 54.522 55.803 -0.003 0.000 0.891 93 Q CB 0.805 29.542 28.738 -0.001 0.000 1.201 93 Q HN -0.022 nan 8.270 nan 0.000 0.391 94 P HA 0.123 nan 4.420 nan 0.000 0.279 94 P C -1.386 175.901 177.300 -0.021 0.000 1.239 94 P CA -0.281 62.805 63.100 -0.023 0.000 0.789 94 P CB 1.103 32.792 31.700 -0.018 0.000 0.933 95 V N 2.378 122.274 119.914 -0.030 0.000 2.531 95 V HA 0.246 4.366 4.120 0.000 0.000 0.301 95 V C 0.234 176.315 176.094 -0.022 0.000 1.034 95 V CA -0.831 61.455 62.300 -0.024 0.000 0.865 95 V CB 1.573 33.380 31.823 -0.028 0.000 0.995 95 V HN 0.540 nan 8.190 nan 0.000 0.424 96 E N 4.709 124.902 120.200 -0.012 0.000 2.376 96 E HA 0.170 4.520 4.350 0.000 0.000 0.266 96 E C -1.078 175.520 176.600 -0.004 0.000 1.009 96 E CA -0.367 56.030 56.400 -0.006 0.000 0.902 96 E CB 0.645 30.343 29.700 -0.002 0.000 0.972 96 E HN 0.452 nan 8.360 nan 0.000 0.439 97 I N 5.195 125.767 120.570 0.004 0.000 2.354 97 I HA 0.261 4.431 4.170 0.000 0.000 0.286 97 I C 0.011 176.133 176.117 0.008 0.000 1.007 97 I CA -0.476 60.829 61.300 0.008 0.000 1.167 97 I CB 0.989 39.005 38.000 0.026 0.000 1.320 97 I HN 0.497 nan 8.210 nan 0.000 0.458 98 K N 6.899 127.301 120.400 0.003 0.000 2.123 98 K HA 0.438 4.758 4.320 0.000 0.000 0.248 98 K C -1.708 174.891 176.600 -0.001 0.000 0.969 98 K CA -1.506 54.782 56.287 0.002 0.000 0.882 98 K CB 1.424 33.925 32.500 0.001 0.000 1.080 98 K HN 0.101 nan 8.250 nan 0.000 0.441 99 P HA -0.239 nan 4.420 nan 0.000 0.216 99 P C 0.809 178.107 177.300 -0.004 0.000 1.153 99 P CA 1.410 64.507 63.100 -0.006 0.000 0.858 99 P CB 0.132 31.828 31.700 -0.006 0.000 0.789 100 A N -0.553 122.266 122.820 -0.001 0.000 2.121 100 A HA -0.175 4.145 4.320 0.000 0.000 0.218 100 A C 1.726 179.311 177.584 0.002 0.000 1.154 100 A CA 1.619 53.656 52.037 0.001 0.000 0.679 100 A CB -1.088 17.913 19.000 0.001 0.000 0.795 100 A HN 0.110 nan 8.150 nan 0.000 0.458 101 D N -0.131 120.269 120.400 0.001 0.000 2.277 101 D HA 0.049 4.689 4.640 0.000 0.000 0.208 101 D C 0.639 176.940 176.300 0.002 0.000 0.962 101 D CA 0.252 54.253 54.000 0.002 0.000 0.865 101 D CB -0.214 40.586 40.800 0.001 0.000 0.939 101 D HN 0.409 nan 8.370 nan 0.000 0.510 102 L N 1.606 122.828 121.223 -0.002 0.000 2.499 102 L HA 0.046 4.386 4.340 0.000 0.000 0.273 102 L C 1.169 178.042 176.870 0.006 0.000 1.195 102 L CA -0.343 54.494 54.840 -0.004 0.000 0.882 102 L CB 0.619 42.670 42.059 -0.013 0.000 1.133 102 L HN -0.127 nan 8.230 nan 0.000 0.483 103 V N 0.534 120.457 119.914 0.014 0.000 6.636 103 V HA 0.318 4.438 4.120 0.000 0.000 0.271 103 V C 1.162 177.281 176.094 0.042 0.000 1.655 103 V CA 0.072 62.389 62.300 0.028 0.000 0.583 103 V CB 0.442 32.287 31.823 0.036 0.000 1.526 103 V HN 0.835 nan 8.190 nan 0.000 0.370 104 N N -0.632 118.110 118.700 0.070 0.000 2.416 104 N HA -0.005 4.736 4.740 0.000 0.000 0.177 104 N C 0.013 175.631 175.510 0.180 0.000 1.036 104 N CA 0.961 54.070 53.050 0.098 0.000 0.901 104 N CB 0.217 38.757 38.487 0.089 0.000 0.976 104 N HN 0.848 nan 8.380 nan 0.000 0.444 105 Y N 0.663 120.972 120.300 0.015 0.000 2.301 105 Y HA 0.356 4.906 4.550 0.000 0.000 0.325 105 Y C -1.510 174.401 175.900 0.019 0.000 1.103 105 Y CA -0.970 57.141 58.100 0.019 0.000 1.182 105 Y CB 0.865 39.341 38.460 0.027 0.000 1.139 105 Y HN -0.026 nan 8.280 nan 0.000 0.443 106 N N 8.132 126.606 118.700 -0.376 0.000 2.703 106 N HA 0.131 4.871 4.740 0.000 0.000 0.283 106 N C -2.618 172.677 175.510 -0.360 0.000 1.851 106 N CA -1.147 51.731 53.050 -0.287 0.000 0.826 106 N CB 1.263 39.673 38.487 -0.128 0.000 1.239 106 N HN 0.492 nan 8.380 nan 0.000 0.495 107 P HA -0.100 nan 4.420 nan 0.000 0.217 107 P C 1.185 178.317 177.300 -0.280 0.000 1.148 107 P CA 0.926 63.786 63.100 -0.401 0.000 0.828 107 P CB 0.638 32.096 31.700 -0.403 0.000 0.783 108 I N -0.378 120.041 120.570 -0.252 0.000 2.685 108 I HA 0.067 4.237 4.170 0.000 0.000 0.251 108 I C 2.622 178.710 176.117 -0.049 0.000 1.102 108 I CA 0.841 62.027 61.300 -0.190 0.000 1.442 108 I CB -1.985 35.888 38.000 -0.213 0.000 1.194 108 I HN -0.114 nan 8.210 nan 0.000 0.448 109 A N 1.727 124.519 122.820 -0.047 0.000 1.978 109 A HA -0.218 4.102 4.320 0.000 0.000 0.220 109 A C 2.118 179.689 177.584 -0.021 0.000 1.170 109 A CA 1.828 53.872 52.037 0.011 0.000 0.636 109 A CB -0.847 18.141 19.000 -0.020 0.000 0.810 109 A HN 0.673 nan 8.150 nan 0.000 0.448 110 E N 0.185 120.333 120.200 -0.085 0.000 2.265 110 E HA -0.193 4.157 4.350 0.000 0.000 0.196 110 E C 1.384 177.906 176.600 -0.131 0.000 0.996 110 E CA 1.206 57.550 56.400 -0.094 0.000 0.832 110 E CB -0.260 29.377 29.700 -0.106 0.000 0.756 110 E HN 0.575 nan 8.360 nan 0.000 0.491 111 K N 0.080 120.353 120.400 -0.211 0.000 2.432 111 K HA -0.001 4.319 4.320 0.000 0.000 0.196 111 K C 0.783 177.059 176.600 -0.540 0.000 1.038 111 K CA 0.565 56.631 56.287 -0.369 0.000 0.986 111 K CB 0.160 32.387 32.500 -0.454 0.000 0.782 111 K HN 0.395 nan 8.250 nan 0.000 0.485 112 H N 0.116 119.149 119.070 -0.062 0.000 2.581 112 H HA 0.156 4.712 4.556 0.000 0.000 0.275 112 H C 0.067 175.371 175.328 -0.040 0.000 1.126 112 H CA -0.323 55.696 56.048 -0.049 0.000 1.097 112 H CB 0.390 30.120 29.762 -0.052 0.000 1.626 112 H HN -0.175 nan 8.280 nan 0.000 0.565 113 V N 2.621 122.541 119.914 0.010 0.000 2.788 113 V HA -0.127 3.994 4.120 0.000 0.000 0.307 113 V C 0.985 177.083 176.094 0.007 0.000 1.069 113 V CA 0.261 62.564 62.300 0.005 0.000 1.173 113 V CB 0.230 32.042 31.823 -0.018 0.000 0.925 113 V HN 0.652 nan 8.190 nan 0.000 0.492 114 N N 2.349 121.054 118.700 0.009 0.000 2.747 114 N HA -0.155 4.585 4.740 0.000 0.000 0.249 114 N C 0.130 175.650 175.510 0.017 0.000 1.107 114 N CA 1.223 54.278 53.050 0.007 0.000 0.707 114 N CB -0.983 37.504 38.487 -0.001 0.000 1.054 114 N HN 1.036 nan 8.380 nan 0.000 0.555 115 G N -1.600 107.219 108.800 0.032 0.000 2.947 115 G HA2 0.755 4.716 3.960 0.000 0.000 0.293 115 G HA3 0.755 4.716 3.960 0.000 0.000 0.293 115 G C -0.668 174.252 174.900 0.033 0.000 1.243 115 G CA 0.392 45.518 45.100 0.044 0.000 0.802 115 G HN 0.384 nan 8.290 nan 0.000 0.560 116 T N -2.681 111.886 114.554 0.021 0.000 2.883 116 T HA 0.775 5.125 4.350 0.000 0.000 0.296 116 T C -0.655 173.980 174.700 -0.108 0.000 1.117 116 T CA -0.680 61.404 62.100 -0.026 0.000 1.006 116 T CB 2.035 70.887 68.868 -0.026 0.000 1.191 116 T HN 0.505 nan 8.240 nan 0.000 0.508 117 M N 1.916 121.439 119.600 -0.128 0.000 2.501 117 M HA 0.460 4.940 4.480 0.000 0.000 0.293 117 M C 0.017 176.249 176.300 -0.114 0.000 1.192 117 M CA -0.811 54.368 55.300 -0.202 0.000 0.886 117 M CB 2.948 35.414 32.600 -0.223 0.000 1.710 117 M HN 1.032 nan 8.290 nan 0.000 0.457 118 T N -1.002 113.491 114.554 -0.102 0.000 2.849 118 T HA 0.417 4.767 4.350 0.000 0.000 0.284 118 T C 1.027 175.699 174.700 -0.047 0.000 1.004 118 T CA -0.790 61.279 62.100 -0.053 0.000 1.021 118 T CB 0.796 69.647 68.868 -0.028 0.000 1.013 118 T HN 0.659 nan 8.240 nan 0.000 0.527 119 L N 0.923 122.134 121.223 -0.021 0.000 2.191 119 L HA -0.018 4.322 4.340 0.000 0.000 0.212 119 L C 3.052 179.916 176.870 -0.010 0.000 1.103 119 L CA 1.364 56.193 54.840 -0.019 0.000 0.769 119 L CB -0.873 41.187 42.059 0.001 0.000 0.908 119 L HN 0.965 nan 8.230 nan 0.000 0.438 120 A N -0.056 122.790 122.820 0.043 0.000 1.898 120 A HA -0.201 4.119 4.320 0.000 0.000 0.216 120 A C 2.154 179.729 177.584 -0.015 0.000 1.181 120 A CA 1.463 53.580 52.037 0.133 0.000 0.620 120 A CB -0.336 18.789 19.000 0.210 0.000 0.819 120 A HN 0.413 nan 8.150 nan 0.000 0.442 121 E N -0.164 120.012 120.200 -0.041 0.000 2.077 121 E HA -0.135 4.215 4.350 0.000 0.000 0.193 121 E C 1.932 178.439 176.600 -0.156 0.000 0.989 121 E CA 1.124 57.466 56.400 -0.097 0.000 0.800 121 E CB -0.280 29.348 29.700 -0.121 0.000 0.746 121 E HN 0.614 nan 8.360 nan 0.000 0.452 122 L N 0.582 121.719 121.223 -0.143 0.000 2.046 122 L HA -0.177 4.163 4.340 0.000 0.000 0.208 122 L C 2.518 179.262 176.870 -0.209 0.000 1.077 122 L CA 0.868 55.624 54.840 -0.140 0.000 0.747 122 L CB -0.272 41.729 42.059 -0.097 0.000 0.896 122 L HN 0.047 nan 8.230 nan 0.000 0.432 123 S N -0.041 115.473 115.700 -0.310 0.000 2.356 123 S HA -0.175 4.295 4.470 0.000 0.000 0.223 123 S C 2.197 176.307 174.600 -0.816 0.000 1.032 123 S CA 1.261 59.139 58.200 -0.537 0.000 1.005 123 S CB -0.344 62.437 63.200 -0.698 0.000 0.867 123 S HN 0.498 nan 8.310 nan 0.000 0.449 124 A N 1.445 123.701 122.820 -0.940 0.000 1.930 124 A HA 0.173 4.493 4.320 0.000 0.000 0.217 124 A C 2.326 179.756 177.584 -0.257 0.000 1.175 124 A CA 1.604 53.148 52.037 -0.822 0.000 0.627 124 A CB -0.977 17.738 19.000 -0.475 0.000 0.815 124 A HN 0.503 nan 8.150 nan 0.000 0.443 125 A N -0.065 122.668 122.820 -0.145 0.000 1.898 125 A HA 0.192 4.512 4.320 0.000 0.000 0.216 125 A C 2.509 180.123 177.584 0.050 0.000 1.181 125 A CA 1.993 54.046 52.037 0.027 0.000 0.620 125 A CB -1.014 17.951 19.000 -0.058 0.000 0.819 125 A HN 1.000 nan 8.150 nan 0.000 0.442 126 A N -0.296 122.492 122.820 -0.053 0.000 1.877 126 A HA -0.034 4.286 4.320 0.000 0.000 0.216 126 A C 2.204 179.786 177.584 -0.003 0.000 1.186 126 A CA 1.556 53.584 52.037 -0.015 0.000 0.620 126 A CB -0.587 18.383 19.000 -0.049 0.000 0.822 126 A HN 0.463 nan 8.150 nan 0.000 0.443 127 L N -1.176 119.999 121.223 -0.082 0.000 2.044 127 L HA -0.179 4.161 4.340 0.000 0.000 0.205 127 L C 2.785 179.641 176.870 -0.024 0.000 1.075 127 L CA 1.446 56.262 54.840 -0.040 0.000 0.747 127 L CB -0.472 41.548 42.059 -0.065 0.000 0.903 127 L HN 0.475 nan 8.230 nan 0.000 0.435 128 Q N -1.734 118.028 119.800 -0.064 0.000 2.354 128 Q HA -0.045 4.295 4.340 0.000 0.000 0.203 128 Q C 1.014 176.759 176.000 -0.425 0.000 0.933 128 Q CA 0.894 56.574 55.803 -0.206 0.000 0.901 128 Q CB 0.386 28.977 28.738 -0.245 0.000 1.007 128 Q HN 0.517 nan 8.270 nan 0.000 0.495 129 Y N -1.393 118.927 120.300 0.033 0.000 2.471 129 Y HA 0.237 4.787 4.550 0.000 0.000 0.249 129 Y C 0.758 176.757 175.900 0.165 0.000 1.116 129 Y CA -0.228 57.924 58.100 0.087 0.000 1.240 129 Y CB 1.227 39.713 38.460 0.042 0.000 1.251 129 Y HN -0.185 nan 8.280 nan 0.000 0.527 130 S N 1.544 117.372 115.700 0.214 0.000 3.698 130 S HA -0.209 4.261 4.470 0.000 0.000 0.338 130 S C -0.218 174.549 174.600 0.279 0.000 1.089 130 S CA 0.607 58.930 58.200 0.204 0.000 0.991 130 S CB -1.269 62.035 63.200 0.173 0.000 0.909 130 S HN 0.569 nan 8.310 nan 0.000 0.485 131 D N 0.855 121.373 120.400 0.196 0.000 2.401 131 D HA 0.119 4.759 4.640 0.000 0.000 0.254 131 D C 1.208 177.561 176.300 0.089 0.000 1.192 131 D CA -0.120 53.938 54.000 0.096 0.000 0.885 131 D CB 0.384 41.185 40.800 0.003 0.000 1.147 131 D HN 0.350 nan 8.370 nan 0.000 0.478 132 N N 2.242 121.006 118.700 0.107 0.000 2.354 132 N HA -0.083 4.657 4.740 0.000 0.000 0.179 132 N C 1.445 176.980 175.510 0.041 0.000 1.021 132 N CA 0.627 53.728 53.050 0.085 0.000 0.887 132 N CB 0.091 38.646 38.487 0.113 0.000 0.974 132 N HN 0.422 nan 8.380 nan 0.000 0.437 133 T N 0.815 115.379 114.554 0.017 0.000 2.857 133 T HA 0.022 4.372 4.350 0.000 0.000 0.266 133 T C 1.987 176.685 174.700 -0.003 0.000 1.048 133 T CA 1.126 63.228 62.100 0.003 0.000 1.139 133 T CB -0.153 68.708 68.868 -0.012 0.000 0.874 133 T HN 0.284 nan 8.240 nan 0.000 0.455 134 A N 1.656 124.470 122.820 -0.010 0.000 1.877 134 A HA -0.108 4.212 4.320 0.000 0.000 0.216 134 A C 2.252 179.827 177.584 -0.015 0.000 1.186 134 A CA 2.012 54.034 52.037 -0.025 0.000 0.620 134 A CB -0.707 18.269 19.000 -0.040 0.000 0.822 134 A HN 0.448 nan 8.150 nan 0.000 0.443 135 M N 0.495 120.100 119.600 0.007 0.000 2.149 135 M HA -0.132 4.348 4.480 0.000 0.000 0.261 135 M C 1.322 177.634 176.300 0.019 0.000 1.064 135 M CA 2.001 57.312 55.300 0.018 0.000 1.102 135 M CB -0.785 31.841 32.600 0.043 0.000 1.369 135 M HN 0.368 nan 8.290 nan 0.000 0.408 136 N N 0.248 118.959 118.700 0.019 0.000 2.223 136 N HA -0.118 4.622 4.740 0.000 0.000 0.185 136 N C 1.472 176.988 175.510 0.010 0.000 1.016 136 N CA 1.013 54.074 53.050 0.019 0.000 0.863 136 N CB -0.274 38.224 38.487 0.018 0.000 0.983 136 N HN 0.364 nan 8.380 nan 0.000 0.429 137 K N 0.813 121.213 120.400 -0.001 0.000 2.155 137 K HA 0.060 4.380 4.320 0.000 0.000 0.203 137 K C 2.083 178.678 176.600 -0.009 0.000 1.052 137 K CA 0.349 56.631 56.287 -0.007 0.000 0.948 137 K CB -0.398 32.090 32.500 -0.019 0.000 0.728 137 K HN 0.270 nan 8.250 nan 0.000 0.448 138 L N 0.391 121.607 121.223 -0.011 0.000 2.056 138 L HA -0.110 4.230 4.340 0.000 0.000 0.207 138 L C 2.424 179.296 176.870 0.003 0.000 1.078 138 L CA 1.010 55.842 54.840 -0.013 0.000 0.749 138 L CB -0.497 41.551 42.059 -0.018 0.000 0.901 138 L HN 0.044 nan 8.230 nan 0.000 0.433 139 I N 0.232 120.813 120.570 0.019 0.000 2.163 139 I HA -0.299 3.871 4.170 0.000 0.000 0.243 139 I C 2.837 178.970 176.117 0.025 0.000 1.085 139 I CA 1.280 62.600 61.300 0.033 0.000 1.347 139 I CB -0.472 37.554 38.000 0.043 0.000 1.044 139 I HN 0.208 nan 8.210 nan 0.000 0.408 140 A N 0.231 123.062 122.820 0.017 0.000 1.933 140 A HA -0.288 4.032 4.320 0.000 0.000 0.218 140 A C 2.233 179.824 177.584 0.011 0.000 1.175 140 A CA 1.960 54.005 52.037 0.014 0.000 0.628 140 A CB -0.619 18.387 19.000 0.009 0.000 0.814 140 A HN 0.457 nan 8.150 nan 0.000 0.444 141 Q N 0.079 119.882 119.800 0.004 0.000 2.226 141 Q HA -0.017 4.323 4.340 0.000 0.000 0.204 141 Q C 1.429 177.431 176.000 0.002 0.000 0.975 141 Q CA 1.540 57.343 55.803 -0.000 0.000 0.866 141 Q CB -0.542 28.191 28.738 -0.009 0.000 0.915 141 Q HN 0.636 nan 8.270 nan 0.000 0.440 142 L N -1.286 119.942 121.223 0.008 0.000 2.592 142 L HA 0.312 4.652 4.340 0.000 0.000 0.227 142 L C 1.096 177.984 176.870 0.030 0.000 1.127 142 L CA 0.369 55.218 54.840 0.016 0.000 0.884 142 L CB -0.035 42.035 42.059 0.019 0.000 1.065 142 L HN 0.470 nan 8.230 nan 0.000 0.457 143 G N -0.271 108.545 108.800 0.027 0.000 2.141 143 G HA2 -0.023 3.937 3.960 0.000 0.000 0.231 143 G HA3 -0.023 3.937 3.960 0.000 0.000 0.231 143 G C 0.501 175.422 174.900 0.035 0.000 0.984 143 G CA -0.095 45.023 45.100 0.029 0.000 0.660 143 G HN 0.850 nan 8.290 nan 0.000 0.525 144 G N -1.828 106.995 108.800 0.039 0.000 2.423 144 G HA2 0.349 4.309 3.960 0.000 0.000 0.684 144 G HA3 0.349 4.309 3.960 0.000 0.000 0.684 144 G C -1.243 173.693 174.900 0.060 0.000 1.309 144 G CA 0.144 45.269 45.100 0.043 0.000 0.950 144 G HN 0.398 nan 8.290 nan 0.000 0.587 145 P HA -0.063 nan 4.420 nan 0.000 0.216 145 P C 2.080 179.447 177.300 0.111 0.000 1.150 145 P CA 2.339 65.490 63.100 0.086 0.000 0.843 145 P CB -0.064 31.671 31.700 0.058 0.000 0.787 146 G N -0.540 108.312 108.800 0.086 0.000 2.462 146 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 146 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 146 G C 1.737 176.704 174.900 0.112 0.000 1.121 146 G CA 0.882 46.038 45.100 0.093 0.000 0.758 146 G HN 0.380 nan 8.290 nan 0.000 0.559 147 G N 0.226 109.086 108.800 0.100 0.000 2.422 147 G HA2 -0.059 3.901 3.960 0.000 0.000 0.218 147 G HA3 -0.059 3.901 3.960 0.000 0.000 0.218 147 G C 1.693 176.679 174.900 0.144 0.000 1.140 147 G CA 1.045 46.207 45.100 0.103 0.000 0.775 147 G HN 0.324 nan 8.290 nan 0.000 0.545 148 V N 0.983 120.999 119.914 0.170 0.000 2.379 148 V HA -0.141 3.979 4.120 0.000 0.000 0.245 148 V C 3.108 179.371 176.094 0.282 0.000 1.044 148 V CA 2.243 64.677 62.300 0.223 0.000 1.036 148 V CB -0.856 31.132 31.823 0.277 0.000 0.664 148 V HN 0.354 nan 8.190 nan 0.000 0.453 149 T N 0.636 115.392 114.554 0.336 0.000 2.788 149 T HA -0.140 4.210 4.350 0.000 0.000 0.268 149 T C 2.085 176.898 174.700 0.189 0.000 1.044 149 T CA 1.524 63.837 62.100 0.354 0.000 1.139 149 T CB -0.422 68.610 68.868 0.274 0.000 0.867 149 T HN 0.554 nan 8.240 nan 0.000 0.454 150 A N 1.156 124.071 122.820 0.158 0.000 1.940 150 A HA -0.059 4.261 4.320 0.000 0.000 0.219 150 A C 1.991 179.643 177.584 0.112 0.000 1.176 150 A CA 1.377 53.483 52.037 0.115 0.000 0.631 150 A CB -0.917 18.149 19.000 0.110 0.000 0.814 150 A HN 0.498 nan 8.150 nan 0.000 0.446 151 F N 1.046 120.995 119.950 -0.001 0.000 2.146 151 F HA 0.011 4.538 4.527 0.000 0.000 0.298 151 F C 2.459 178.215 175.800 -0.073 0.000 1.096 151 F CA 0.921 58.900 58.000 -0.035 0.000 1.275 151 F CB -0.635 38.335 39.000 -0.051 0.000 1.008 151 F HN 0.244 nan 8.300 nan 0.000 0.480 152 A N 1.219 123.880 122.820 -0.265 0.000 1.883 152 A HA -0.203 4.117 4.320 0.000 0.000 0.217 152 A C 2.344 179.771 177.584 -0.263 0.000 1.186 152 A CA 1.686 53.482 52.037 -0.401 0.000 0.624 152 A CB -0.667 18.146 19.000 -0.311 0.000 0.822 152 A HN 0.348 nan 8.150 nan 0.000 0.444 153 R N -0.381 120.052 120.500 -0.112 0.000 2.096 153 R HA -0.079 4.261 4.340 0.000 0.000 0.235 153 R C 2.377 178.611 176.300 -0.111 0.000 1.127 153 R CA 1.397 57.456 56.100 -0.067 0.000 0.968 153 R CB -1.291 29.007 30.300 -0.004 0.000 0.861 153 R HN 0.548 nan 8.270 nan 0.000 0.440 154 A N 1.810 124.541 122.820 -0.148 0.000 1.972 154 A HA -0.112 4.209 4.320 0.000 0.000 0.219 154 A C 2.055 179.520 177.584 -0.198 0.000 1.169 154 A CA 1.446 53.402 52.037 -0.135 0.000 0.635 154 A CB -0.539 18.413 19.000 -0.079 0.000 0.810 154 A HN 0.466 nan 8.150 nan 0.000 0.446 155 I N -5.078 115.280 120.570 -0.354 0.000 3.875 155 I HA 0.503 4.673 4.170 0.000 0.000 0.329 155 I C 1.083 177.091 176.117 -0.182 0.000 1.295 155 I CA 0.601 61.722 61.300 -0.298 0.000 1.129 155 I CB -0.068 37.654 38.000 -0.464 0.000 1.008 155 I HN 0.329 nan 8.210 nan 0.000 0.413 156 G N 1.359 110.073 108.800 -0.143 0.000 2.176 156 G HA2 -0.257 3.703 3.960 0.000 0.000 0.232 156 G HA3 -0.257 3.703 3.960 0.000 0.000 0.232 156 G C -0.182 174.679 174.900 -0.064 0.000 0.986 156 G CA 0.180 45.231 45.100 -0.082 0.000 0.643 156 G HN 0.546 nan 8.290 nan 0.000 0.522 157 D N 0.926 121.274 120.400 -0.087 0.000 2.347 157 D HA 0.405 5.045 4.640 0.000 0.000 0.235 157 D C 1.059 177.367 176.300 0.014 0.000 1.149 157 D CA -0.218 53.764 54.000 -0.031 0.000 0.850 157 D CB 0.532 41.300 40.800 -0.054 0.000 1.061 157 D HN 0.491 nan 8.370 nan 0.000 0.487 158 E N 1.661 121.881 120.200 0.034 0.000 2.476 158 E HA 0.056 4.406 4.350 0.000 0.000 0.196 158 E C 0.713 177.356 176.600 0.072 0.000 1.029 158 E CA 0.106 56.533 56.400 0.046 0.000 0.896 158 E CB 0.790 30.506 29.700 0.027 0.000 1.012 158 E HN 0.375 nan 8.360 nan 0.000 0.475 159 T N 0.390 115.007 114.554 0.104 0.000 3.056 159 T HA 0.044 4.394 4.350 0.000 0.000 0.241 159 T C 0.316 175.107 174.700 0.152 0.000 1.006 159 T CA -0.316 61.850 62.100 0.110 0.000 1.115 159 T CB -0.034 68.897 68.868 0.106 0.000 0.939 159 T HN 0.116 nan 8.240 nan 0.000 0.462 160 F N 5.127 125.101 119.950 0.041 0.000 2.629 160 F HA 0.229 4.756 4.527 0.000 0.000 0.377 160 F C 0.523 176.349 175.800 0.044 0.000 1.101 160 F CA -0.474 57.558 58.000 0.053 0.000 1.301 160 F CB 0.381 39.416 39.000 0.058 0.000 1.062 160 F HN 0.065 nan 8.300 nan 0.000 0.583 161 R N 6.027 126.199 120.500 -0.547 0.000 2.522 161 R HA 0.652 4.992 4.340 0.000 0.000 0.283 161 R C -2.469 173.486 176.300 -0.575 0.000 1.074 161 R CA -1.178 54.724 56.100 -0.330 0.000 0.925 161 R CB 1.272 31.497 30.300 -0.125 0.000 1.205 161 R HN 0.658 nan 8.270 nan 0.000 0.436 162 L N 2.617 123.684 121.223 -0.260 0.000 2.313 162 L HA 0.434 4.774 4.340 0.000 0.000 0.283 162 L C -0.315 176.537 176.870 -0.030 0.000 1.013 162 L CA 0.108 54.864 54.840 -0.139 0.000 0.816 162 L CB 1.744 43.855 42.059 0.088 0.000 1.236 162 L HN 0.836 nan 8.230 nan 0.000 0.419 163 D N 3.203 123.576 120.400 -0.046 0.000 2.469 163 D HA 0.182 4.823 4.640 0.000 0.000 0.240 163 D C 0.266 176.564 176.300 -0.003 0.000 1.087 163 D CA 0.236 54.224 54.000 -0.020 0.000 0.876 163 D CB 1.081 41.858 40.800 -0.038 0.000 1.160 163 D HN 0.435 nan 8.370 nan 0.000 0.497 164 R N 0.407 120.904 120.500 -0.005 0.000 2.912 164 R HA 0.430 4.770 4.340 0.000 0.000 0.262 164 R C 0.044 176.355 176.300 0.017 0.000 1.057 164 R CA -0.536 55.567 56.100 0.005 0.000 0.981 164 R CB 1.808 32.107 30.300 -0.002 0.000 1.201 164 R HN -0.059 nan 8.270 nan 0.000 0.484 165 T N -1.746 112.820 114.554 0.020 0.000 2.852 165 T HA 0.317 4.667 4.350 0.000 0.000 0.281 165 T C 0.027 174.743 174.700 0.027 0.000 0.993 165 T CA -0.985 61.131 62.100 0.027 0.000 0.933 165 T CB 0.817 69.700 68.868 0.025 0.000 1.187 165 T HN 0.228 nan 8.240 nan 0.000 0.559 166 E N 2.136 122.355 120.200 0.032 0.000 2.331 166 E HA 0.223 4.573 4.350 0.000 0.000 0.272 166 E C -1.589 175.030 176.600 0.032 0.000 1.036 166 E CA -2.172 54.250 56.400 0.037 0.000 0.864 166 E CB 1.204 30.933 29.700 0.047 0.000 1.035 166 E HN 0.522 nan 8.360 nan 0.000 0.408 167 P HA 0.005 nan 4.420 nan 0.000 0.267 167 P C 0.939 178.254 177.300 0.024 0.000 1.289 167 P CA 0.440 63.560 63.100 0.033 0.000 0.866 167 P CB 0.221 31.943 31.700 0.037 0.000 1.309 168 T N -1.019 113.547 114.554 0.019 0.000 3.051 168 T HA -0.120 4.230 4.350 0.000 0.000 0.269 168 T C 1.680 176.384 174.700 0.008 0.000 1.127 168 T CA 0.818 62.927 62.100 0.014 0.000 1.107 168 T CB -1.262 67.613 68.868 0.011 0.000 0.898 168 T HN 0.091 nan 8.240 nan 0.000 0.517 169 L N -0.469 120.759 121.223 0.007 0.000 2.549 169 L HA 0.309 4.649 4.340 0.000 0.000 0.229 169 L C 1.341 178.205 176.870 -0.011 0.000 1.158 169 L CA 1.052 55.888 54.840 -0.007 0.000 0.842 169 L CB -0.892 41.165 42.059 -0.003 0.000 0.952 169 L HN 0.104 nan 8.230 nan 0.000 0.452 170 N N -0.034 118.669 118.700 0.004 0.000 2.235 170 N HA 0.008 4.748 4.740 0.000 0.000 0.209 170 N C 1.322 176.846 175.510 0.025 0.000 1.122 170 N CA 0.875 53.930 53.050 0.008 0.000 0.845 170 N CB 0.180 38.676 38.487 0.015 0.000 1.004 170 N HN 0.629 nan 8.380 nan 0.000 0.499 171 T N -1.252 113.318 114.554 0.026 0.000 2.833 171 T HA -0.068 4.282 4.350 0.000 0.000 0.269 171 T C 1.335 176.100 174.700 0.109 0.000 1.054 171 T CA 0.951 63.088 62.100 0.062 0.000 1.135 171 T CB -0.235 68.660 68.868 0.046 0.000 0.869 171 T HN 0.232 nan 8.240 nan 0.000 0.466 172 A N 0.765 123.603 122.820 0.031 0.000 2.783 172 A HA -0.139 4.181 4.320 0.000 0.000 0.292 172 A C 0.371 177.857 177.584 -0.164 0.000 1.495 172 A CA 0.675 52.702 52.037 -0.018 0.000 0.787 172 A CB -2.734 16.301 19.000 0.058 0.000 1.017 172 A HN 0.760 nan 8.150 nan 0.000 0.516 173 I N 0.466 120.932 120.570 -0.174 0.000 2.598 173 I HA 0.154 4.324 4.170 0.000 0.000 0.284 173 I C -1.693 174.172 176.117 -0.420 0.000 1.140 173 I CA -1.625 59.463 61.300 -0.355 0.000 1.420 173 I CB 0.436 38.353 38.000 -0.138 0.000 1.387 173 I HN 0.130 nan 8.210 nan 0.000 0.553 174 P HA 0.002 nan 4.420 nan 0.000 0.261 174 P C 0.848 177.990 177.300 -0.262 0.000 1.183 174 P CA 0.777 63.631 63.100 -0.410 0.000 0.761 174 P CB 0.556 32.013 31.700 -0.404 0.000 0.785 175 G N 2.223 110.889 108.800 -0.224 0.000 2.225 175 G HA2 -0.236 3.724 3.960 0.000 0.000 0.254 175 G HA3 -0.236 3.724 3.960 0.000 0.000 0.254 175 G C 0.212 175.029 174.900 -0.139 0.000 0.988 175 G CA 0.005 45.007 45.100 -0.165 0.000 0.625 175 G HN 0.628 nan 8.290 nan 0.000 0.527 176 D N 1.548 121.859 120.400 -0.148 0.000 2.343 176 D HA 0.400 5.040 4.640 0.000 0.000 0.255 176 D C -0.175 176.058 176.300 -0.112 0.000 1.187 176 D CA -1.438 52.494 54.000 -0.114 0.000 0.875 176 D CB 1.467 42.201 40.800 -0.110 0.000 1.136 176 D HN 0.223 nan 8.370 nan 0.000 0.469 177 P HA 0.013 nan 4.420 nan 0.000 0.245 177 P C 0.106 177.351 177.300 -0.091 0.000 1.206 177 P CA 0.034 63.082 63.100 -0.087 0.000 0.781 177 P CB 0.507 32.166 31.700 -0.068 0.000 0.994 178 R N 1.733 122.181 120.500 -0.086 0.000 2.623 178 R HA 0.037 4.377 4.340 0.000 0.000 0.271 178 R C 0.279 176.511 176.300 -0.115 0.000 1.043 178 R CA 0.123 56.170 56.100 -0.088 0.000 1.083 178 R CB -0.314 29.947 30.300 -0.066 0.000 0.974 178 R HN 0.111 nan 8.270 nan 0.000 0.436 179 D N 0.456 120.766 120.400 -0.151 0.000 2.723 179 D HA -0.162 4.478 4.640 0.000 0.000 0.236 179 D C -0.198 175.977 176.300 -0.209 0.000 1.138 179 D CA 1.722 55.604 54.000 -0.197 0.000 0.676 179 D CB -1.029 39.697 40.800 -0.123 0.000 1.069 179 D HN 0.745 nan 8.370 nan 0.000 0.430 180 T N -3.955 110.470 114.554 -0.214 0.000 2.907 180 T HA 0.766 5.116 4.350 0.000 0.000 0.290 180 T C -0.022 174.603 174.700 -0.124 0.000 1.066 180 T CA -0.438 61.573 62.100 -0.148 0.000 1.012 180 T CB 3.619 72.430 68.868 -0.096 0.000 1.184 180 T HN 0.057 nan 8.240 nan 0.000 0.522 181 T N -0.067 114.502 114.554 0.024 0.000 2.711 181 T HA 0.686 5.036 4.350 0.000 0.000 0.302 181 T C -1.117 173.735 174.700 0.254 0.000 1.373 181 T CA -0.179 62.001 62.100 0.133 0.000 1.000 181 T CB 1.312 70.315 68.868 0.224 0.000 1.483 181 T HN 1.267 nan 8.240 nan 0.000 0.499 182 T N 0.346 115.050 114.554 0.249 0.000 2.925 182 T HA 0.593 4.943 4.350 0.000 0.000 0.285 182 T C -2.160 172.676 174.700 0.227 0.000 1.021 182 T CA -1.769 60.498 62.100 0.278 0.000 1.042 182 T CB 1.369 70.342 68.868 0.175 0.000 1.037 182 T HN 0.269 nan 8.240 nan 0.000 0.481 183 P HA -0.088 nan 4.420 nan 0.000 0.215 183 P C 1.700 178.983 177.300 -0.029 0.000 1.153 183 P CA 0.861 63.921 63.100 -0.067 0.000 0.853 183 P CB 0.088 31.718 31.700 -0.116 0.000 0.788 184 R N -0.151 120.364 120.500 0.025 0.000 2.083 184 R HA -0.141 4.199 4.340 0.000 0.000 0.237 184 R C 2.085 178.400 176.300 0.025 0.000 1.137 184 R CA 1.899 58.010 56.100 0.018 0.000 0.951 184 R CB -0.935 29.383 30.300 0.030 0.000 0.851 184 R HN 0.064 nan 8.270 nan 0.000 0.434 185 A N 0.661 123.517 122.820 0.059 0.000 1.902 185 A HA -0.204 4.116 4.320 0.000 0.000 0.217 185 A C 2.074 179.701 177.584 0.071 0.000 1.181 185 A CA 1.606 53.685 52.037 0.070 0.000 0.623 185 A CB -0.450 18.616 19.000 0.109 0.000 0.818 185 A HN 0.406 nan 8.150 nan 0.000 0.443 186 M N -0.158 119.495 119.600 0.089 0.000 2.254 186 M HA 0.084 4.565 4.480 0.000 0.000 0.265 186 M C 2.122 178.427 176.300 0.009 0.000 1.066 186 M CA 1.344 56.695 55.300 0.085 0.000 1.123 186 M CB -0.563 32.112 32.600 0.125 0.000 1.388 186 M HN 0.388 nan 8.290 nan 0.000 0.425 187 A N -0.796 122.005 122.820 -0.032 0.000 1.898 187 A HA -0.202 4.118 4.320 0.000 0.000 0.216 187 A C 2.066 179.628 177.584 -0.036 0.000 1.181 187 A CA 1.864 53.869 52.037 -0.053 0.000 0.620 187 A CB -0.833 18.126 19.000 -0.067 0.000 0.819 187 A HN 0.545 nan 8.150 nan 0.000 0.442 188 Q N -0.271 119.516 119.800 -0.021 0.000 2.084 188 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 188 Q C 1.979 177.965 176.000 -0.024 0.000 0.978 188 Q CA 2.587 58.377 55.803 -0.022 0.000 0.844 188 Q CB -0.951 27.780 28.738 -0.011 0.000 0.898 188 Q HN 0.536 nan 8.270 nan 0.000 0.426 189 T N 0.733 115.278 114.554 -0.014 0.000 2.777 189 T HA -0.089 4.261 4.350 0.000 0.000 0.266 189 T C 1.523 176.214 174.700 -0.015 0.000 1.040 189 T CA 1.085 63.169 62.100 -0.026 0.000 1.141 189 T CB -0.324 68.527 68.868 -0.028 0.000 0.868 189 T HN 0.245 nan 8.240 nan 0.000 0.444 190 L N 1.440 122.660 121.223 -0.005 0.000 2.131 190 L HA 0.054 4.394 4.340 0.000 0.000 0.210 190 L C 2.440 179.295 176.870 -0.025 0.000 1.092 190 L CA 1.635 56.475 54.840 -0.001 0.000 0.759 190 L CB -0.511 41.545 42.059 -0.006 0.000 0.903 190 L HN 0.077 nan 8.230 nan 0.000 0.435 191 R N -0.963 119.510 120.500 -0.044 0.000 2.066 191 R HA -0.168 4.173 4.340 0.000 0.000 0.232 191 R C 2.202 178.472 176.300 -0.050 0.000 1.131 191 R CA 1.773 57.836 56.100 -0.062 0.000 0.955 191 R CB -0.213 30.048 30.300 -0.065 0.000 0.851 191 R HN 0.536 nan 8.270 nan 0.000 0.432 192 Q N 0.216 119.993 119.800 -0.038 0.000 2.124 192 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 192 Q C 2.248 178.233 176.000 -0.026 0.000 0.977 192 Q CA 1.421 57.203 55.803 -0.035 0.000 0.850 192 Q CB -0.021 28.697 28.738 -0.034 0.000 0.901 192 Q HN 0.399 nan 8.270 nan 0.000 0.429 193 L N 0.039 121.262 121.223 -0.001 0.000 2.072 193 L HA -0.115 4.225 4.340 0.000 0.000 0.205 193 L C 2.566 179.452 176.870 0.027 0.000 1.079 193 L CA 1.598 56.461 54.840 0.039 0.000 0.752 193 L CB -0.469 41.637 42.059 0.078 0.000 0.906 193 L HN 0.380 nan 8.230 nan 0.000 0.436 194 T N -4.004 110.559 114.554 0.015 0.000 3.037 194 T HA 0.153 4.503 4.350 0.000 0.000 0.252 194 T C 1.485 176.195 174.700 0.018 0.000 1.073 194 T CA 0.180 62.301 62.100 0.035 0.000 1.091 194 T CB 0.200 69.104 68.868 0.060 0.000 0.935 194 T HN 0.192 nan 8.240 nan 0.000 0.488 195 L N -0.161 121.037 121.223 -0.041 0.000 2.840 195 L HA 0.511 4.851 4.340 0.000 0.000 0.249 195 L C 1.593 178.365 176.870 -0.163 0.000 1.119 195 L CA -0.180 54.620 54.840 -0.066 0.000 0.930 195 L CB 0.347 42.362 42.059 -0.073 0.000 1.295 195 L HN 0.386 nan 8.230 nan 0.000 0.534 196 G N -1.536 107.154 108.800 -0.184 0.000 2.782 196 G HA2 0.232 4.192 3.960 0.000 0.000 0.201 196 G HA3 0.232 4.192 3.960 0.000 0.000 0.201 196 G C -0.082 174.520 174.900 -0.496 0.000 1.374 196 G CA -0.281 44.642 45.100 -0.294 0.000 1.039 196 G HN 0.157 nan 8.290 nan 0.000 0.576 197 H N 0.033 119.108 119.070 0.008 0.000 2.469 197 H HA 0.346 4.902 4.556 0.000 0.000 0.286 197 H C 1.813 177.151 175.328 0.017 0.000 1.106 197 H CA 0.304 56.360 56.048 0.013 0.000 1.055 197 H CB 0.511 30.277 29.762 0.007 0.000 1.618 197 H HN 0.420 nan 8.280 nan 0.000 0.559 198 A N 0.704 123.563 122.820 0.065 0.000 1.969 198 A HA 0.043 4.364 4.320 0.000 0.000 0.218 198 A C 1.103 178.757 177.584 0.118 0.000 1.169 198 A CA 0.778 52.851 52.037 0.061 0.000 0.635 198 A CB 0.065 19.077 19.000 0.021 0.000 0.810 198 A HN 0.217 nan 8.150 nan 0.000 0.445 199 L N -1.870 119.418 121.223 0.108 0.000 2.319 199 L HA 0.590 4.930 4.340 0.000 0.000 0.267 199 L C 0.855 177.773 176.870 0.081 0.000 1.011 199 L CA -0.996 53.909 54.840 0.107 0.000 0.818 199 L CB 1.561 43.674 42.059 0.090 0.000 1.316 199 L HN 0.226 nan 8.230 nan 0.000 0.432 200 G N -0.131 108.708 108.800 0.065 0.000 2.544 200 G HA2 0.052 4.012 3.960 0.000 0.000 0.242 200 G HA3 0.052 4.012 3.960 0.000 0.000 0.242 200 G C 0.665 175.585 174.900 0.035 0.000 1.247 200 G CA -0.092 45.041 45.100 0.054 0.000 0.840 200 G HN 0.791 nan 8.290 nan 0.000 0.578 201 E N 0.581 120.805 120.200 0.040 0.000 2.086 201 E HA -0.180 4.170 4.350 0.000 0.000 0.200 201 E C 2.500 179.090 176.600 -0.017 0.000 1.012 201 E CA 2.388 58.798 56.400 0.018 0.000 0.812 201 E CB -0.645 29.072 29.700 0.027 0.000 0.743 201 E HN 0.445 nan 8.360 nan 0.000 0.453 202 T N 0.339 114.878 114.554 -0.025 0.000 2.746 202 T HA -0.156 4.194 4.350 0.000 0.000 0.267 202 T C 1.720 176.368 174.700 -0.087 0.000 1.039 202 T CA 1.580 63.647 62.100 -0.056 0.000 1.142 202 T CB -0.247 68.593 68.868 -0.048 0.000 0.866 202 T HN 0.198 nan 8.240 nan 0.000 0.444 203 Q N 0.571 120.334 119.800 -0.062 0.000 2.119 203 Q HA 0.080 4.420 4.340 0.000 0.000 0.201 203 Q C 2.322 178.276 176.000 -0.077 0.000 0.972 203 Q CA 1.028 56.785 55.803 -0.076 0.000 0.847 203 Q CB -0.259 28.464 28.738 -0.025 0.000 0.903 203 Q HN 0.378 nan 8.270 nan 0.000 0.433 204 R N 0.180 120.656 120.500 -0.040 0.000 2.073 204 R HA -0.126 4.214 4.340 0.000 0.000 0.234 204 R C 2.005 178.272 176.300 -0.055 0.000 1.134 204 R CA 1.430 57.514 56.100 -0.027 0.000 0.952 204 R CB -0.335 29.951 30.300 -0.024 0.000 0.850 204 R HN 0.295 nan 8.270 nan 0.000 0.433 205 A N 0.625 123.397 122.820 -0.081 0.000 1.940 205 A HA -0.246 4.074 4.320 0.000 0.000 0.219 205 A C 2.064 179.533 177.584 -0.191 0.000 1.176 205 A CA 1.678 53.650 52.037 -0.108 0.000 0.631 205 A CB -0.564 18.373 19.000 -0.105 0.000 0.814 205 A HN 0.465 nan 8.150 nan 0.000 0.446 206 Q N -0.587 119.042 119.800 -0.284 0.000 2.079 206 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 206 Q C 1.857 177.490 176.000 -0.612 0.000 0.974 206 Q CA 1.747 57.208 55.803 -0.570 0.000 0.840 206 Q CB -0.527 27.796 28.738 -0.691 0.000 0.898 206 Q HN 0.514 nan 8.270 nan 0.000 0.430 207 L N -0.575 120.486 121.223 -0.271 0.000 2.046 207 L HA -0.099 4.241 4.340 0.000 0.000 0.208 207 L C 2.082 178.996 176.870 0.073 0.000 1.077 207 L CA 1.580 56.430 54.840 0.016 0.000 0.747 207 L CB -0.750 41.363 42.059 0.089 0.000 0.896 207 L HN 0.158 nan 8.230 nan 0.000 0.432 208 V N -0.701 119.226 119.914 0.022 0.000 2.343 208 V HA -0.283 3.838 4.120 0.000 0.000 0.247 208 V C 2.477 178.596 176.094 0.041 0.000 1.051 208 V CA 2.149 64.499 62.300 0.085 0.000 1.036 208 V CB -0.978 30.897 31.823 0.087 0.000 0.654 208 V HN 0.550 nan 8.190 nan 0.000 0.451 209 T N -1.207 113.306 114.554 -0.069 0.000 2.746 209 T HA -0.213 4.137 4.350 0.000 0.000 0.267 209 T C 1.589 176.334 174.700 0.076 0.000 1.039 209 T CA 1.648 63.706 62.100 -0.071 0.000 1.142 209 T CB -0.315 68.439 68.868 -0.189 0.000 0.866 209 T HN 0.506 nan 8.240 nan 0.000 0.444 210 W N 1.355 122.669 121.300 0.024 0.000 2.355 210 W HA 0.093 4.753 4.660 0.000 0.000 0.309 210 W C 2.127 178.665 176.519 0.031 0.000 1.206 210 W CA 0.228 57.590 57.345 0.029 0.000 1.284 210 W CB -1.361 28.119 29.460 0.034 0.000 1.145 210 W HN 0.285 nan 8.180 nan 0.000 0.502 211 L N 0.196 121.588 121.223 0.281 0.000 2.083 211 L HA -0.211 4.129 4.340 0.000 0.000 0.209 211 L C 2.354 179.315 176.870 0.153 0.000 1.083 211 L CA 1.411 56.367 54.840 0.194 0.000 0.752 211 L CB -0.803 41.371 42.059 0.191 0.000 0.899 211 L HN -0.094 nan 8.230 nan 0.000 0.433 212 K N -0.167 120.317 120.400 0.140 0.000 2.283 212 K HA -0.061 4.259 4.320 0.000 0.000 0.202 212 K C 1.747 178.392 176.600 0.074 0.000 1.048 212 K CA 1.008 57.355 56.287 0.100 0.000 0.948 212 K CB -0.204 32.316 32.500 0.033 0.000 0.742 212 K HN 0.369 nan 8.250 nan 0.000 0.458 213 G N 1.059 109.913 108.800 0.090 0.000 3.141 213 G HA2 -0.097 3.863 3.960 0.000 0.000 0.218 213 G HA3 -0.097 3.863 3.960 0.000 0.000 0.218 213 G C 0.137 175.040 174.900 0.006 0.000 1.170 213 G CA -0.414 44.723 45.100 0.063 0.000 0.769 213 G HN 0.158 nan 8.290 nan 0.000 0.546 214 N N 0.921 119.628 118.700 0.011 0.000 2.407 214 N HA 0.043 4.783 4.740 0.000 0.000 0.250 214 N C 1.700 177.154 175.510 -0.094 0.000 1.236 214 N CA 1.021 54.040 53.050 -0.051 0.000 0.879 214 N CB 1.086 39.575 38.487 0.003 0.000 1.088 214 N HN 0.048 nan 8.380 nan 0.000 0.450 215 T N -2.075 112.362 114.554 -0.194 0.000 3.022 215 T HA -0.003 4.348 4.350 0.000 0.000 0.250 215 T C 1.260 175.915 174.700 -0.075 0.000 1.060 215 T CA 0.769 62.772 62.100 -0.162 0.000 1.013 215 T CB -0.453 68.237 68.868 -0.297 0.000 0.982 215 T HN 0.563 nan 8.240 nan 0.000 0.508 216 T N -1.972 112.548 114.554 -0.056 0.000 3.105 216 T HA 0.399 4.749 4.350 0.000 0.000 0.253 216 T C 1.695 176.396 174.700 0.001 0.000 1.047 216 T CA 0.261 62.352 62.100 -0.014 0.000 0.944 216 T CB 0.051 68.919 68.868 -0.001 0.000 1.016 216 T HN 0.367 nan 8.240 nan 0.000 0.544 217 G N 0.205 109.008 108.800 0.005 0.000 3.277 217 G HA2 0.491 4.451 3.960 0.000 0.000 0.243 217 G HA3 0.491 4.451 3.960 0.000 0.000 0.243 217 G C 1.408 176.317 174.900 0.015 0.000 1.107 217 G CA 0.219 45.329 45.100 0.016 0.000 0.771 217 G HN 0.555 nan 8.290 nan 0.000 0.544 218 A N 0.787 123.613 122.820 0.010 0.000 2.024 218 A HA 0.286 4.606 4.320 0.000 0.000 0.220 218 A C 2.419 180.003 177.584 -0.000 0.000 1.164 218 A CA 1.956 53.998 52.037 0.008 0.000 0.643 218 A CB -0.167 18.837 19.000 0.006 0.000 0.806 218 A HN 0.690 nan 8.150 nan 0.000 0.451 219 A N -1.419 121.400 122.820 -0.001 0.000 2.308 219 A HA 0.453 4.773 4.320 0.000 0.000 0.217 219 A C 1.660 179.237 177.584 -0.013 0.000 1.216 219 A CA 0.881 52.913 52.037 -0.009 0.000 0.864 219 A CB -0.057 18.939 19.000 -0.007 0.000 0.902 219 A HN 0.397 nan 8.150 nan 0.000 0.499 220 S N -0.647 115.050 115.700 -0.005 0.000 4.041 220 S HA 0.321 4.791 4.470 0.000 0.000 0.194 220 S C 1.499 176.090 174.600 -0.015 0.000 0.942 220 S CA -0.019 58.177 58.200 -0.007 0.000 1.642 220 S CB -0.472 62.734 63.200 0.011 0.000 0.665 220 S HN 0.300 nan 8.310 nan 0.000 0.698 221 I N 1.737 122.304 120.570 -0.006 0.000 2.151 221 I HA -0.248 3.922 4.170 0.000 0.000 0.243 221 I C 2.579 178.694 176.117 -0.004 0.000 1.080 221 I CA 1.475 62.770 61.300 -0.009 0.000 1.339 221 I CB -0.339 37.662 38.000 0.002 0.000 1.039 221 I HN 0.326 nan 8.210 nan 0.000 0.409 222 R N 0.514 121.021 120.500 0.013 0.000 2.152 222 R HA -0.114 4.226 4.340 0.000 0.000 0.232 222 R C 2.292 178.582 176.300 -0.017 0.000 1.117 222 R CA 1.201 57.312 56.100 0.018 0.000 0.981 222 R CB -0.396 29.928 30.300 0.040 0.000 0.870 222 R HN 0.387 nan 8.270 nan 0.000 0.451 223 A N 0.326 123.130 122.820 -0.026 0.000 2.067 223 A HA -0.014 4.306 4.320 0.000 0.000 0.219 223 A C 1.968 179.511 177.584 -0.069 0.000 1.158 223 A CA 1.417 53.428 52.037 -0.043 0.000 0.661 223 A CB -0.292 18.686 19.000 -0.038 0.000 0.801 223 A HN 0.427 nan 8.150 nan 0.000 0.452 224 G N -1.013 107.741 108.800 -0.076 0.000 3.233 224 G HA2 0.455 4.415 3.960 0.000 0.000 0.234 224 G HA3 0.455 4.415 3.960 0.000 0.000 0.234 224 G C 0.208 175.012 174.900 -0.160 0.000 1.137 224 G CA -0.221 44.816 45.100 -0.104 0.000 0.763 224 G HN 0.335 nan 8.290 nan 0.000 0.549 225 L N 0.094 121.210 121.223 -0.178 0.000 2.330 225 L HA 0.451 4.792 4.340 0.000 0.000 0.271 225 L C -2.350 174.258 176.870 -0.436 0.000 1.013 225 L CA -2.366 52.268 54.840 -0.343 0.000 0.816 225 L CB 1.951 43.921 42.059 -0.148 0.000 1.287 225 L HN -0.216 nan 8.230 nan 0.000 0.435 226 P HA 0.017 nan 4.420 nan 0.000 0.265 226 P C 0.507 177.616 177.300 -0.318 0.000 1.187 226 P CA 0.135 62.852 63.100 -0.637 0.000 0.766 226 P CB 0.582 31.643 31.700 -1.064 0.000 0.820 227 T N 0.551 115.016 114.554 -0.148 0.000 2.759 227 T HA -0.172 4.178 4.350 0.000 0.000 0.269 227 T C 1.776 176.507 174.700 0.051 0.000 1.042 227 T CA 2.040 64.120 62.100 -0.035 0.000 1.140 227 T CB -0.573 68.282 68.868 -0.022 0.000 0.864 227 T HN 0.605 nan 8.240 nan 0.000 0.455 228 S N -0.458 115.294 115.700 0.087 0.000 2.423 228 S HA -0.074 4.396 4.470 0.000 0.000 0.231 228 S C 0.404 175.209 174.600 0.343 0.000 1.014 228 S CA 0.061 58.377 58.200 0.194 0.000 0.965 228 S CB -0.593 62.735 63.200 0.214 0.000 0.785 228 S HN 0.438 nan 8.310 nan 0.000 0.495 229 W N 2.704 124.032 121.300 0.045 0.000 2.210 229 W HA 0.481 5.141 4.660 0.000 0.000 0.330 229 W C 0.492 177.069 176.519 0.096 0.000 1.334 229 W CA -1.006 56.384 57.345 0.075 0.000 1.227 229 W CB -0.585 28.912 29.460 0.061 0.000 1.178 229 W HN -0.058 nan 8.180 nan 0.000 0.560 230 T N 2.256 117.010 114.554 0.333 0.000 2.902 230 T HA 0.816 5.166 4.350 0.000 0.000 0.283 230 T C -0.302 174.644 174.700 0.410 0.000 1.009 230 T CA -0.269 61.991 62.100 0.267 0.000 1.051 230 T CB 1.502 70.447 68.868 0.128 0.000 0.999 230 T HN 0.507 nan 8.240 nan 0.000 0.474 231 A N 1.098 124.123 122.820 0.342 0.000 2.610 231 A HA 0.865 5.185 4.320 0.000 0.000 0.291 231 A C -0.563 177.210 177.584 0.314 0.000 1.086 231 A CA -0.671 51.602 52.037 0.393 0.000 0.677 231 A CB 1.449 20.596 19.000 0.246 0.000 1.278 231 A HN 1.053 nan 8.150 nan 0.000 0.414 232 G N 0.254 109.249 108.800 0.326 0.000 2.524 232 G HA2 0.713 4.673 3.960 0.000 0.000 0.310 232 G HA3 0.713 4.673 3.960 0.000 0.000 0.310 232 G C -1.466 173.525 174.900 0.151 0.000 1.279 232 G CA 0.114 45.352 45.100 0.231 0.000 0.974 232 G HN 1.127 nan 8.290 nan 0.000 0.484 233 D N -0.313 120.156 120.400 0.115 0.000 2.639 233 D HA 0.524 5.164 4.640 0.000 0.000 0.271 233 D C -1.496 174.852 176.300 0.081 0.000 1.254 233 D CA -0.823 53.228 54.000 0.086 0.000 0.810 233 D CB 2.474 43.314 40.800 0.068 0.000 1.351 233 D HN 0.344 nan 8.370 nan 0.000 0.427 234 K N 0.631 121.079 120.400 0.080 0.000 2.541 234 K HA 0.422 4.742 4.320 0.000 0.000 0.250 234 K C -0.753 175.899 176.600 0.087 0.000 0.950 234 K CA -0.299 56.038 56.287 0.083 0.000 0.805 234 K CB 1.482 34.042 32.500 0.101 0.000 1.166 234 K HN 0.596 nan 8.250 nan 0.000 0.430 235 T N -0.098 114.500 114.554 0.072 0.000 2.862 235 T HA 0.858 5.208 4.350 0.000 0.000 0.276 235 T C 0.345 175.095 174.700 0.082 0.000 0.974 235 T CA -0.606 61.539 62.100 0.075 0.000 0.966 235 T CB 1.546 70.442 68.868 0.048 0.000 1.072 235 T HN 0.595 nan 8.240 nan 0.000 0.538 236 G N -0.831 108.018 108.800 0.082 0.000 2.720 236 G HA2 0.542 4.502 3.960 0.000 0.000 0.295 236 G HA3 0.542 4.502 3.960 0.000 0.000 0.295 236 G C -1.397 173.534 174.900 0.052 0.000 1.437 236 G CA -0.669 44.470 45.100 0.065 0.000 0.886 236 G HN 0.914 nan 8.290 nan 0.000 0.509 237 S N -0.609 115.108 115.700 0.027 0.000 2.536 237 S HA 0.910 5.380 4.470 0.000 0.000 0.271 237 S C -0.092 174.516 174.600 0.014 0.000 1.134 237 S CA 0.335 58.549 58.200 0.024 0.000 0.897 237 S CB 1.608 64.808 63.200 0.001 0.000 1.094 237 S HN 1.997 nan 8.310 nan 0.000 0.473 241 Y N 0.685 120.964 120.300 -0.034 0.000 4.079 241 Y HA -0.128 4.422 4.550 0.000 0.000 0.223 241 Y C 1.278 177.145 175.900 -0.055 0.000 1.155 241 Y CA 1.567 59.636 58.100 -0.051 0.000 1.805 241 Y CB -1.685 36.733 38.460 -0.069 0.000 1.571 241 Y HN 0.832 nan 8.280 nan 0.000 0.654 242 G N -0.005 108.814 108.800 0.032 0.000 2.258 242 G HA2 -0.337 3.623 3.960 0.000 0.000 0.274 242 G HA3 -0.337 3.623 3.960 0.000 0.000 0.274 242 G C 0.250 175.199 174.900 0.082 0.000 1.021 242 G CA 0.530 45.662 45.100 0.053 0.000 0.798 242 G HN 0.570 nan 8.290 nan 0.000 0.507 243 T N 1.241 115.840 114.554 0.076 0.000 2.902 243 T HA 0.462 4.812 4.350 0.000 0.000 0.301 243 T C 0.480 175.255 174.700 0.126 0.000 1.012 243 T CA 1.079 63.228 62.100 0.082 0.000 1.151 243 T CB 0.914 69.817 68.868 0.057 0.000 0.946 243 T HN 0.348 nan 8.240 nan 0.000 0.542 244 T N 5.354 120.033 114.554 0.208 0.000 2.949 244 T HA 0.471 4.821 4.350 0.000 0.000 0.300 244 T C -0.521 174.314 174.700 0.224 0.000 0.988 244 T CA -0.987 61.235 62.100 0.204 0.000 0.993 244 T CB 0.910 69.927 68.868 0.249 0.000 0.984 244 T HN 0.443 nan 8.240 nan 0.000 0.442 245 N N 1.861 120.668 118.700 0.178 0.000 2.405 245 N HA 0.755 5.495 4.740 0.000 0.000 0.285 245 N C -1.565 174.058 175.510 0.187 0.000 1.262 245 N CA -0.684 52.519 53.050 0.256 0.000 0.773 245 N CB 2.334 41.005 38.487 0.306 0.000 1.490 245 N HN 0.612 nan 8.380 nan 0.000 0.486 246 D N 0.207 120.713 120.400 0.176 0.000 2.836 246 D HA 0.454 5.094 4.640 0.000 0.000 0.215 246 D C -1.321 175.000 176.300 0.034 0.000 1.255 246 D CA -0.465 53.591 54.000 0.094 0.000 0.822 246 D CB 1.377 42.206 40.800 0.048 0.000 1.656 246 D HN 0.492 nan 8.370 nan 0.000 0.511 247 I N -0.149 120.447 120.570 0.043 0.000 2.533 247 I HA 0.985 5.155 4.170 0.000 0.000 0.290 247 I C -1.128 174.996 176.117 0.011 0.000 1.056 247 I CA -0.822 60.473 61.300 -0.009 0.000 1.057 247 I CB 1.956 39.965 38.000 0.016 0.000 1.240 247 I HN 0.412 nan 8.210 nan 0.000 0.423 248 A N 4.796 127.605 122.820 -0.019 0.000 2.539 248 A HA 0.796 5.116 4.320 0.000 0.000 0.296 248 A C -1.597 175.948 177.584 -0.065 0.000 1.073 248 A CA -0.754 51.278 52.037 -0.007 0.000 0.700 248 A CB 2.197 21.204 19.000 0.012 0.000 1.296 248 A HN 0.833 nan 8.150 nan 0.000 0.405 249 V N 2.594 122.457 119.914 -0.085 0.000 2.448 249 V HA 0.744 4.864 4.120 0.000 0.000 0.295 249 V C -1.036 174.823 176.094 -0.393 0.000 1.025 249 V CA -0.516 61.605 62.300 -0.299 0.000 0.859 249 V CB 0.891 32.507 31.823 -0.344 0.000 0.988 249 V HN 0.674 nan 8.190 nan 0.000 0.431 250 I N 6.225 126.481 120.570 -0.523 0.000 2.569 250 I HA 0.485 4.655 4.170 0.000 0.000 0.296 250 I C -0.892 174.907 176.117 -0.530 0.000 1.028 250 I CA -0.471 60.658 61.300 -0.284 0.000 1.082 250 I CB 2.330 40.300 38.000 -0.050 0.000 1.264 250 I HN 0.533 nan 8.210 nan 0.000 0.429 251 W N 5.869 127.113 121.300 -0.094 0.000 2.394 251 W HA 0.347 5.007 4.660 0.000 0.000 0.312 251 W C -2.611 173.685 176.519 -0.371 0.000 0.981 251 W CA -1.494 55.740 57.345 -0.185 0.000 1.519 251 W CB 1.228 30.625 29.460 -0.106 0.000 1.304 251 W HN 0.162 nan 8.180 nan 0.000 0.412 255 G N 3.410 112.168 108.800 -0.069 0.000 2.179 255 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 255 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 255 G C -0.247 174.613 174.900 -0.067 0.000 1.010 255 G CA 0.944 46.016 45.100 -0.046 0.000 0.736 255 G HN 0.895 nan 8.290 nan 0.000 0.513 256 R N -1.878 118.554 120.500 -0.112 0.000 2.752 256 R HA 0.830 5.170 4.340 0.000 0.000 0.271 256 R C 0.264 176.493 176.300 -0.117 0.000 1.026 256 R CA -0.528 55.505 56.100 -0.112 0.000 0.901 256 R CB 0.460 30.676 30.300 -0.141 0.000 1.243 256 R HN 1.090 nan 8.270 nan 0.000 0.463 257 A N 1.790 124.550 122.820 -0.101 0.000 2.448 257 A HA 0.353 4.673 4.320 0.000 0.000 0.239 257 A C -1.931 175.538 177.584 -0.192 0.000 1.080 257 A CA -0.997 50.979 52.037 -0.101 0.000 0.779 257 A CB -0.505 18.445 19.000 -0.083 0.000 1.026 257 A HN 0.615 nan 8.150 nan 0.000 0.499 258 P HA 0.308 nan 4.420 nan 0.000 0.270 258 P C -0.825 176.247 177.300 -0.381 0.000 1.223 258 P CA 0.199 63.002 63.100 -0.496 0.000 0.785 258 P CB 0.480 31.693 31.700 -0.812 0.000 0.923 259 L N 0.408 121.383 121.223 -0.413 0.000 2.319 259 L HA 0.623 4.963 4.340 0.000 0.000 0.267 259 L C -0.204 176.501 176.870 -0.276 0.000 1.011 259 L CA -1.318 53.361 54.840 -0.267 0.000 0.818 259 L CB 2.061 44.009 42.059 -0.184 0.000 1.316 259 L HN 0.048 nan 8.230 nan 0.000 0.432 260 V N 2.690 122.492 119.914 -0.187 0.000 2.487 260 V HA 0.509 4.629 4.120 0.000 0.000 0.298 260 V C -0.847 175.178 176.094 -0.114 0.000 1.028 260 V CA -0.460 61.744 62.300 -0.159 0.000 0.860 260 V CB 2.123 33.865 31.823 -0.134 0.000 0.991 260 V HN 0.432 nan 8.190 nan 0.000 0.427 261 L N 6.210 127.372 121.223 -0.101 0.000 2.410 261 L HA 0.795 5.135 4.340 0.000 0.000 0.270 261 L C -0.951 175.848 176.870 -0.117 0.000 0.983 261 L CA -0.192 54.594 54.840 -0.090 0.000 0.822 261 L CB 2.174 44.199 42.059 -0.057 0.000 1.285 261 L HN 0.413 nan 8.230 nan 0.000 0.409 262 V N 3.150 122.963 119.914 -0.168 0.000 2.495 262 V HA 0.728 4.848 4.120 0.000 0.000 0.298 262 V C -0.393 175.510 176.094 -0.318 0.000 1.031 262 V CA -0.234 61.889 62.300 -0.295 0.000 0.871 262 V CB 2.111 33.689 31.823 -0.407 0.000 0.988 262 V HN 0.872 nan 8.190 nan 0.000 0.432 263 T N 1.784 116.151 114.554 -0.312 0.000 2.906 263 T HA 0.677 5.027 4.350 0.000 0.000 0.302 263 T C -1.240 173.399 174.700 -0.103 0.000 1.002 263 T CA -0.596 61.386 62.100 -0.197 0.000 0.988 263 T CB 0.791 69.609 68.868 -0.083 0.000 0.972 263 T HN 0.264 nan 8.240 nan 0.000 0.447 264 Y N 2.348 122.513 120.300 -0.224 0.000 2.446 264 Y HA 0.819 5.369 4.550 0.000 0.000 0.338 264 Y C -0.634 175.224 175.900 -0.070 0.000 1.055 264 Y CA -2.341 55.597 58.100 -0.270 0.000 1.101 264 Y CB 1.924 39.969 38.460 -0.692 0.000 1.221 264 Y HN 0.820 nan 8.280 nan 0.000 0.460 265 F N 1.122 121.152 119.950 0.134 0.000 2.604 265 F HA 0.574 5.101 4.527 0.000 0.000 0.316 265 F C -0.929 175.006 175.800 0.224 0.000 1.136 265 F CA -0.417 57.698 58.000 0.192 0.000 0.989 265 F CB 1.965 41.035 39.000 0.117 0.000 1.258 265 F HN 0.411 nan 8.300 nan 0.000 0.451 266 T N 4.450 118.757 114.554 -0.411 0.000 2.883 266 T HA 0.602 4.952 4.350 0.000 0.000 0.301 266 T C -1.461 172.902 174.700 -0.561 0.000 1.158 266 T CA -0.345 61.551 62.100 -0.339 0.000 1.007 266 T CB 1.849 70.675 68.868 -0.071 0.000 1.186 266 T HN 0.749 nan 8.240 nan 0.000 0.499 267 Q N 1.578 121.212 119.800 -0.277 0.000 2.496 267 Q HA 0.404 4.744 4.340 0.000 0.000 0.286 267 Q C -1.895 174.123 176.000 0.029 0.000 1.103 267 Q CA -2.160 53.538 55.803 -0.175 0.000 0.813 267 Q CB 1.895 30.564 28.738 -0.115 0.000 1.444 267 Q HN 0.318 nan 8.270 nan 0.000 0.443 268 P HA -0.129 nan 4.420 nan 0.000 0.216 268 P C -0.406 177.013 177.300 0.198 0.000 1.153 268 P CA 1.170 64.329 63.100 0.099 0.000 0.844 268 P CB 0.362 32.089 31.700 0.045 0.000 0.787 269 Q N 0.072 119.926 119.800 0.091 0.000 2.279 269 Q HA 0.069 4.409 4.340 0.000 0.000 0.256 269 Q C 1.144 176.984 176.000 -0.266 0.000 0.937 269 Q CA 0.121 55.908 55.803 -0.026 0.000 0.933 269 Q CB 0.996 29.711 28.738 -0.037 0.000 1.189 269 Q HN 0.269 nan 8.270 nan 0.000 0.417 270 Q N 3.018 122.442 119.800 -0.626 0.000 2.181 270 Q HA -0.192 4.149 4.340 0.000 0.000 0.205 270 Q C 0.737 176.399 176.000 -0.564 0.000 0.980 270 Q CA 1.748 56.808 55.803 -1.238 0.000 0.862 270 Q CB 0.334 28.512 28.738 -0.932 0.000 0.905 270 Q HN 0.638 nan 8.270 nan 0.000 0.429 271 N N -0.373 118.146 118.700 -0.301 0.000 2.276 271 N HA 0.114 4.854 4.740 0.000 0.000 0.212 271 N C -0.387 175.062 175.510 -0.101 0.000 1.127 271 N CA 0.436 53.386 53.050 -0.166 0.000 0.834 271 N CB 0.083 38.501 38.487 -0.115 0.000 1.014 271 N HN 0.151 nan 8.380 nan 0.000 0.491 272 A N 1.422 124.184 122.820 -0.096 0.000 2.520 272 A HA 0.109 4.429 4.320 0.000 0.000 0.235 272 A C 0.615 178.198 177.584 -0.001 0.000 1.065 272 A CA -0.360 51.661 52.037 -0.027 0.000 0.764 272 A CB -0.042 18.958 19.000 0.000 0.000 1.002 272 A HN 0.607 nan 8.150 nan 0.000 0.502 273 E N 1.707 121.922 120.200 0.025 0.000 2.374 273 E HA 0.407 4.757 4.350 0.000 0.000 0.260 273 E C -0.347 176.295 176.600 0.069 0.000 1.101 273 E CA -0.476 55.945 56.400 0.034 0.000 0.907 273 E CB 0.485 30.205 29.700 0.033 0.000 1.014 273 E HN 0.384 nan 8.360 nan 0.000 0.427 274 S N 1.102 116.837 115.700 0.059 0.000 2.585 274 S HA 0.183 4.654 4.470 0.000 0.000 0.273 274 S C 0.061 174.718 174.600 0.096 0.000 1.339 274 S CA -0.621 57.631 58.200 0.086 0.000 1.028 274 S CB 0.409 63.639 63.200 0.050 0.000 0.906 274 S HN 0.389 nan 8.310 nan 0.000 0.528 275 R N 1.988 122.566 120.500 0.130 0.000 2.681 275 R HA 0.231 4.571 4.340 0.000 0.000 0.277 275 R C 0.589 176.878 176.300 -0.018 0.000 1.563 275 R CA -0.206 55.926 56.100 0.054 0.000 1.673 275 R CB 0.145 30.483 30.300 0.064 0.000 1.258 275 R HN 0.607 nan 8.270 nan 0.000 0.650 276 R N 0.597 121.095 120.500 -0.003 0.000 2.152 276 R HA -0.125 4.215 4.340 0.000 0.000 0.232 276 R C 1.364 177.628 176.300 -0.061 0.000 1.117 276 R CA 1.700 57.788 56.100 -0.019 0.000 0.981 276 R CB 0.141 30.439 30.300 -0.003 0.000 0.870 276 R HN 0.451 nan 8.270 nan 0.000 0.451 277 D N 0.482 120.839 120.400 -0.071 0.000 2.178 277 D HA -0.129 4.511 4.640 0.000 0.000 0.201 277 D C 1.678 177.895 176.300 -0.139 0.000 0.980 277 D CA 0.984 54.931 54.000 -0.087 0.000 0.842 277 D CB -0.199 40.557 40.800 -0.072 0.000 0.948 277 D HN 0.080 nan 8.370 nan 0.000 0.472 278 V N 1.231 121.012 119.914 -0.222 0.000 2.427 278 V HA -0.201 3.920 4.120 0.000 0.000 0.248 278 V C 2.788 178.733 176.094 -0.249 0.000 1.051 278 V CA 1.014 63.112 62.300 -0.336 0.000 1.048 278 V CB -0.444 30.928 31.823 -0.751 0.000 0.666 278 V HN 0.227 nan 8.190 nan 0.000 0.456 279 L N 0.079 121.193 121.223 -0.183 0.000 2.056 279 L HA -0.105 4.235 4.340 0.000 0.000 0.207 279 L C 2.772 179.589 176.870 -0.089 0.000 1.078 279 L CA 1.548 56.324 54.840 -0.106 0.000 0.749 279 L CB -0.953 41.079 42.059 -0.046 0.000 0.901 279 L HN 0.351 nan 8.230 nan 0.000 0.433 280 A N -0.311 122.459 122.820 -0.084 0.000 1.902 280 A HA -0.186 4.134 4.320 0.000 0.000 0.217 280 A C 2.529 180.061 177.584 -0.087 0.000 1.181 280 A CA 2.102 54.095 52.037 -0.074 0.000 0.623 280 A CB -0.574 18.387 19.000 -0.066 0.000 0.818 280 A HN 0.368 nan 8.150 nan 0.000 0.443 281 S N -0.278 115.360 115.700 -0.103 0.000 2.368 281 S HA -0.004 4.466 4.470 0.000 0.000 0.224 281 S C 2.301 176.839 174.600 -0.104 0.000 1.029 281 S CA 1.098 59.236 58.200 -0.104 0.000 0.988 281 S CB -0.418 62.712 63.200 -0.116 0.000 0.838 281 S HN 0.791 nan 8.310 nan 0.000 0.462 282 A N 1.616 124.369 122.820 -0.112 0.000 1.902 282 A HA 0.111 4.431 4.320 0.000 0.000 0.217 282 A C 2.356 179.893 177.584 -0.078 0.000 1.181 282 A CA 1.686 53.661 52.037 -0.103 0.000 0.623 282 A CB -1.093 17.845 19.000 -0.104 0.000 0.818 282 A HN 0.510 nan 8.150 nan 0.000 0.443 283 A N -0.456 122.322 122.820 -0.070 0.000 1.933 283 A HA -0.165 4.155 4.320 0.000 0.000 0.218 283 A C 2.235 179.782 177.584 -0.062 0.000 1.175 283 A CA 1.758 53.764 52.037 -0.051 0.000 0.628 283 A CB -0.476 18.498 19.000 -0.043 0.000 0.814 283 A HN 0.551 nan 8.150 nan 0.000 0.444 284 R N -0.379 120.071 120.500 -0.082 0.000 2.081 284 R HA -0.069 4.271 4.340 0.000 0.000 0.235 284 R C 1.932 178.186 176.300 -0.076 0.000 1.131 284 R CA 1.679 57.722 56.100 -0.096 0.000 0.960 284 R CB -0.395 29.847 30.300 -0.096 0.000 0.856 284 R HN 0.557 nan 8.270 nan 0.000 0.436 285 I N 0.620 121.149 120.570 -0.069 0.000 2.208 285 I HA -0.311 3.859 4.170 0.000 0.000 0.245 285 I C 2.056 178.151 176.117 -0.037 0.000 1.097 285 I CA 0.923 62.188 61.300 -0.058 0.000 1.363 285 I CB -0.200 37.756 38.000 -0.072 0.000 1.051 285 I HN 0.231 nan 8.210 nan 0.000 0.413 286 I N 0.909 121.461 120.570 -0.030 0.000 2.179 286 I HA -0.259 3.911 4.170 0.000 0.000 0.242 286 I C 2.847 178.985 176.117 0.035 0.000 1.088 286 I CA 1.749 63.049 61.300 -0.000 0.000 1.357 286 I CB -1.484 36.517 38.000 0.003 0.000 1.051 286 I HN 0.187 nan 8.210 nan 0.000 0.409 287 A N 0.564 123.400 122.820 0.026 0.000 1.902 287 A HA -0.206 4.114 4.320 0.000 0.000 0.217 287 A C 2.173 179.782 177.584 0.042 0.000 1.181 287 A CA 1.594 53.665 52.037 0.056 0.000 0.623 287 A CB -0.626 18.285 19.000 -0.149 0.000 0.818 287 A HN 0.523 nan 8.150 nan 0.000 0.443 288 E N -0.809 119.382 120.200 -0.015 0.000 2.274 288 E HA -0.031 4.319 4.350 0.000 0.000 0.194 288 E C 1.858 178.466 176.600 0.013 0.000 0.996 288 E CA 0.499 56.892 56.400 -0.011 0.000 0.840 288 E CB -0.225 29.454 29.700 -0.035 0.000 0.772 288 E HN 0.609 nan 8.360 nan 0.000 0.491 289 G N 0.644 109.454 108.800 0.017 0.000 2.712 289 G HA2 -0.005 3.956 3.960 0.000 0.000 0.212 289 G HA3 -0.005 3.956 3.960 0.000 0.000 0.212 289 G C 0.666 175.587 174.900 0.035 0.000 1.142 289 G CA -0.114 44.997 45.100 0.018 0.000 0.789 289 G HN -0.043 nan 8.290 nan 0.000 0.535 290 L N 0.000 121.261 121.223 0.064 0.000 2.949 290 L HA 0.000 4.340 4.340 0.000 0.000 0.249 290 L CA 0.000 54.885 54.840 0.076 0.000 0.813 290 L CB 0.000 42.144 42.059 0.141 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502