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 2z8e_1_A DATA FIRST_RESID 37 DATA SEQUENCE DDGGVVNITY MHRLPDSEGM TLVNDIVAKW NKQHPDIQVK ATKFDGKASD DATA SEQUENCE MIKKLETDVK SGEAPDLAQV GYAELPEVFT KGLLQDVTQY AEQYKNDFAS DATA SEQUENCE GPYSLVQVGG KAYGLPQDTG PLVYFYNKAE FEKLGITEIP QTADEFIAAA DATA SEQUENCE KTAAAAGKYI MSYQPDEAGN MISGLAGASG GWYKVKGDSW VVNTETDGSK DATA SEQUENCE ATADFYQQLL DAKAATTNPR WDPSFDASIK DGSLIGTVAA AWEAPLFMTS DATA SEQUENCE SGGTGSGEWQ VAQLGDWFGN AGKTGPDGGS AVAVLKNSKH PKEAMEFLDW DATA SEQUENCE FNTQVPDLVS QGLVPAATTE DAETPSEWST FFGGQDIMKE FKTANNNMGD DATA SEQUENCE FTYMPGFSAV AAKMNETAAK ATDGSGKVAD IFSDAQTTSV DTLKNFGLSV DATA SEQUENCE 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 37 D HA 0.000 nan 4.640 nan 0.000 0.175 37 D C 0.000 176.340 176.300 0.066 0.000 2.045 37 D CA 0.000 54.034 54.000 0.056 0.000 0.868 37 D CB 0.000 40.828 40.800 0.046 0.000 0.688 38 D N 0.052 120.505 120.400 0.089 0.000 2.370 38 D HA 0.364 5.006 4.640 0.003 0.000 0.235 38 D C 1.020 177.355 176.300 0.059 0.000 1.228 38 D CA 0.272 54.336 54.000 0.107 0.000 0.884 38 D CB 0.445 41.312 40.800 0.113 0.000 1.201 38 D HN 0.334 nan 8.370 nan 0.000 0.456 39 G N -0.923 107.907 108.800 0.050 0.000 2.653 39 G HA2 0.352 4.314 3.960 0.003 0.000 0.265 39 G HA3 0.352 4.314 3.960 0.003 0.000 0.265 39 G C 1.213 176.115 174.900 0.003 0.000 1.237 39 G CA -0.151 44.963 45.100 0.024 0.000 0.946 39 G HN 0.406 nan 8.290 nan 0.000 0.522 40 G N -1.523 107.276 108.800 -0.002 0.000 2.440 40 G HA2 0.018 3.980 3.960 0.003 0.000 0.218 40 G HA3 0.018 3.980 3.960 0.003 0.000 0.218 40 G C 0.432 175.319 174.900 -0.022 0.000 1.154 40 G CA 1.176 46.270 45.100 -0.010 0.000 0.767 40 G HN 0.596 nan 8.290 nan 0.000 0.552 41 V N 0.766 120.661 119.914 -0.031 0.000 2.378 41 V HA 0.460 4.582 4.120 0.003 0.000 0.288 41 V C -0.391 175.653 176.094 -0.082 0.000 1.016 41 V CA -0.800 61.473 62.300 -0.045 0.000 0.840 41 V CB 1.875 33.678 31.823 -0.035 0.000 0.994 41 V HN -0.024 nan 8.190 nan 0.000 0.431 42 V N 5.172 125.010 119.914 -0.127 0.000 2.481 42 V HA 0.446 4.567 4.120 0.003 0.000 0.286 42 V C -0.004 175.989 176.094 -0.169 0.000 1.042 42 V CA -0.607 61.537 62.300 -0.260 0.000 0.928 42 V CB 1.843 33.408 31.823 -0.431 0.000 0.986 42 V HN 0.859 nan 8.190 nan 0.000 0.462 43 N N 4.973 123.579 118.700 -0.157 0.000 2.392 43 N HA 0.512 5.254 4.740 0.003 0.000 0.283 43 N C -1.206 174.260 175.510 -0.074 0.000 1.003 43 N CA -0.489 52.510 53.050 -0.085 0.000 0.892 43 N CB 2.210 40.669 38.487 -0.046 0.000 1.193 43 N HN 0.354 nan 8.380 nan 0.000 0.487 44 I N 1.717 122.233 120.570 -0.090 0.000 2.474 44 I HA 0.278 4.450 4.170 0.003 0.000 0.294 44 I C 0.628 176.689 176.117 -0.095 0.000 1.005 44 I CA -0.578 60.666 61.300 -0.094 0.000 1.113 44 I CB 1.599 39.498 38.000 -0.169 0.000 1.289 44 I HN 0.396 nan 8.210 nan 0.000 0.436 45 T N 3.053 117.584 114.554 -0.039 0.000 2.855 45 T HA 0.590 4.942 4.350 0.003 0.000 0.281 45 T C -0.993 173.744 174.700 0.061 0.000 1.007 45 T CA -0.677 61.417 62.100 -0.011 0.000 1.009 45 T CB 2.105 70.974 68.868 0.001 0.000 0.983 45 T HN 0.393 nan 8.240 nan 0.000 0.455 46 Y N 3.176 123.419 120.300 -0.094 0.000 2.322 46 Y HA 0.545 5.096 4.550 0.003 0.000 0.324 46 Y C -1.154 174.735 175.900 -0.019 0.000 1.027 46 Y CA -2.258 55.801 58.100 -0.068 0.000 1.179 46 Y CB 1.530 39.926 38.460 -0.107 0.000 1.136 46 Y HN 0.919 nan 8.280 nan 0.000 0.449 47 M N 7.809 127.413 119.600 0.007 0.000 2.157 47 M HA 0.354 4.836 4.480 0.003 0.000 0.354 47 M C -1.271 174.875 176.300 -0.257 0.000 1.170 47 M CA -0.294 54.901 55.300 -0.175 0.000 1.060 47 M CB 0.512 33.063 32.600 -0.082 0.000 1.615 47 M HN 0.993 nan 8.290 nan 0.000 0.460 48 H N 2.582 121.389 119.070 -0.438 0.000 2.864 48 H HA 0.677 5.235 4.556 0.003 0.000 0.354 48 H C -0.940 174.283 175.328 -0.177 0.000 1.208 48 H CA -1.179 54.654 56.048 -0.359 0.000 1.191 48 H CB 0.945 30.345 29.762 -0.603 0.000 1.889 48 H HN 0.629 nan 8.280 nan 0.000 0.574 49 R N 1.405 121.868 120.500 -0.062 0.000 2.734 49 R HA 0.360 4.702 4.340 0.003 0.000 0.395 49 R C -1.048 175.262 176.300 0.016 0.000 1.096 49 R CA -0.475 55.577 56.100 -0.081 0.000 1.071 49 R CB -0.247 29.990 30.300 -0.105 0.000 1.348 49 R HN 0.359 nan 8.270 nan 0.000 0.600 50 L N 1.854 123.251 121.223 0.291 0.000 2.417 50 L HA 0.277 4.619 4.340 0.003 0.000 0.268 50 L C -1.061 175.883 176.870 0.123 0.000 1.158 50 L CA -2.203 52.734 54.840 0.161 0.000 0.819 50 L CB 0.843 42.978 42.059 0.127 0.000 1.112 50 L HN -0.049 nan 8.230 nan 0.000 0.458 51 P HA -0.199 nan 4.420 nan 0.000 0.215 51 P C 0.034 177.377 177.300 0.071 0.000 1.153 51 P CA 1.045 64.172 63.100 0.045 0.000 0.853 51 P CB 0.070 31.809 31.700 0.065 0.000 0.788 52 D N -0.558 119.899 120.400 0.096 0.000 2.689 52 D HA -0.110 4.532 4.640 0.003 0.000 0.237 52 D C 0.205 176.549 176.300 0.074 0.000 1.148 52 D CA 1.029 55.085 54.000 0.093 0.000 0.656 52 D CB -1.518 39.349 40.800 0.111 0.000 1.050 52 D HN 0.400 nan 8.370 nan 0.000 0.426 53 S N -1.216 114.531 115.700 0.078 0.000 2.681 53 S HA 0.442 4.914 4.470 0.003 0.000 0.270 53 S C 0.440 175.081 174.600 0.069 0.000 1.209 53 S CA -0.843 57.397 58.200 0.066 0.000 0.988 53 S CB 1.709 64.949 63.200 0.067 0.000 1.006 53 S HN 0.133 nan 8.310 nan 0.000 0.558 54 E N -0.176 120.059 120.200 0.058 0.000 2.442 54 E HA 0.358 4.710 4.350 0.003 0.000 0.262 54 E C 1.236 177.881 176.600 0.075 0.000 1.004 54 E CA 0.915 57.351 56.400 0.059 0.000 0.928 54 E CB -0.028 29.700 29.700 0.047 0.000 0.937 54 E HN 1.043 nan 8.360 nan 0.000 0.446 55 G N 2.262 111.108 108.800 0.076 0.000 2.253 55 G HA2 -0.311 3.651 3.960 0.003 0.000 0.251 55 G HA3 -0.311 3.651 3.960 0.003 0.000 0.251 55 G C 0.283 175.244 174.900 0.103 0.000 0.998 55 G CA 0.180 45.335 45.100 0.092 0.000 0.621 55 G HN 0.408 nan 8.290 nan 0.000 0.524 56 M N 1.191 120.853 119.600 0.103 0.000 2.359 56 M HA 0.429 4.911 4.480 0.003 0.000 0.322 56 M C 0.217 176.563 176.300 0.076 0.000 1.166 56 M CA -0.191 55.173 55.300 0.106 0.000 1.067 56 M CB 1.306 33.978 32.600 0.119 0.000 1.523 56 M HN 0.029 nan 8.290 nan 0.000 0.467 57 T N 3.258 117.849 114.554 0.061 0.000 2.738 57 T HA 0.287 4.639 4.350 0.003 0.000 0.294 57 T C -0.111 174.630 174.700 0.068 0.000 0.914 57 T CA -0.580 61.551 62.100 0.052 0.000 1.052 57 T CB -0.356 68.525 68.868 0.022 0.000 0.897 57 T HN 0.211 nan 8.240 nan 0.000 0.522 58 L N 4.229 125.500 121.223 0.080 0.000 2.461 58 L HA 0.074 4.416 4.340 0.003 0.000 0.272 58 L C 1.851 178.790 176.870 0.116 0.000 1.197 58 L CA 0.422 55.316 54.840 0.090 0.000 0.836 58 L CB 0.358 42.469 42.059 0.086 0.000 1.105 58 L HN 0.437 nan 8.230 nan 0.000 0.477 59 V N 2.728 122.701 119.914 0.100 0.000 2.332 59 V HA -0.320 3.802 4.120 0.003 0.000 0.248 59 V C 1.879 178.101 176.094 0.214 0.000 1.055 59 V CA 2.274 64.665 62.300 0.151 0.000 1.038 59 V CB -0.779 30.937 31.823 -0.178 0.000 0.651 59 V HN 0.870 nan 8.190 nan 0.000 0.450 60 N N -0.111 118.677 118.700 0.147 0.000 2.223 60 N HA -0.181 4.560 4.740 0.003 0.000 0.185 60 N C 1.439 177.054 175.510 0.174 0.000 1.016 60 N CA 1.305 54.444 53.050 0.149 0.000 0.863 60 N CB -0.138 38.411 38.487 0.104 0.000 0.983 60 N HN 0.489 nan 8.380 nan 0.000 0.429 61 D N 0.627 121.126 120.400 0.164 0.000 2.183 61 D HA -0.006 4.636 4.640 0.003 0.000 0.203 61 D C 1.923 178.359 176.300 0.226 0.000 0.969 61 D CA 0.537 54.634 54.000 0.161 0.000 0.842 61 D CB 0.047 40.919 40.800 0.120 0.000 0.957 61 D HN 0.317 nan 8.370 nan 0.000 0.484 62 I N 0.523 121.259 120.570 0.277 0.000 2.142 62 I HA -0.225 3.947 4.170 0.003 0.000 0.240 62 I C 2.426 178.916 176.117 0.622 0.000 1.078 62 I CA 0.683 62.219 61.300 0.394 0.000 1.343 62 I CB -0.335 37.858 38.000 0.322 0.000 1.046 62 I HN -0.133 nan 8.210 nan 0.000 0.405 63 V N 1.338 121.611 119.914 0.598 0.000 2.392 63 V HA -0.311 3.811 4.120 0.003 0.000 0.249 63 V C 2.765 179.080 176.094 0.369 0.000 1.059 63 V CA 1.926 64.549 62.300 0.537 0.000 1.051 63 V CB -1.193 30.836 31.823 0.343 0.000 0.658 63 V HN 0.512 nan 8.190 nan 0.000 0.455 64 A N -0.185 122.798 122.820 0.271 0.000 1.940 64 A HA -0.259 4.062 4.320 0.003 0.000 0.219 64 A C 2.308 179.995 177.584 0.172 0.000 1.176 64 A CA 2.029 54.175 52.037 0.182 0.000 0.631 64 A CB -0.439 18.644 19.000 0.137 0.000 0.814 64 A HN 0.565 nan 8.150 nan 0.000 0.446 65 K N -1.256 119.290 120.400 0.243 0.000 2.032 65 K HA -0.206 4.116 4.320 0.003 0.000 0.209 65 K C 2.013 178.669 176.600 0.093 0.000 1.048 65 K CA 1.609 58.028 56.287 0.221 0.000 0.927 65 K CB -0.352 32.392 32.500 0.406 0.000 0.712 65 K HN 0.828 nan 8.250 nan 0.000 0.441 66 W N 2.605 123.811 121.300 -0.157 0.000 2.355 66 W HA -0.204 4.458 4.660 0.004 0.000 0.309 66 W C 1.289 177.731 176.519 -0.128 0.000 1.206 66 W CA 1.457 58.553 57.345 -0.414 0.000 1.284 66 W CB -0.396 28.795 29.460 -0.448 0.000 1.145 66 W HN 0.124 nan 8.180 nan 0.000 0.502 67 N N 1.058 119.824 118.700 0.109 0.000 2.166 67 N HA -0.200 4.541 4.740 0.003 0.000 0.186 67 N C 1.639 177.085 175.510 -0.106 0.000 1.019 67 N CA 1.915 54.980 53.050 0.026 0.000 0.856 67 N CB -0.686 37.856 38.487 0.092 0.000 0.993 67 N HN 0.245 nan 8.380 nan 0.000 0.426 68 K N 0.444 120.785 120.400 -0.098 0.000 2.097 68 K HA -0.031 4.291 4.320 0.003 0.000 0.205 68 K C 1.575 178.032 176.600 -0.239 0.000 1.050 68 K CA 0.971 57.184 56.287 -0.123 0.000 0.938 68 K CB 0.213 32.673 32.500 -0.066 0.000 0.718 68 K HN 0.009 nan 8.250 nan 0.000 0.442 69 Q N -0.471 119.101 119.800 -0.381 0.000 2.331 69 Q HA -0.011 4.331 4.340 0.003 0.000 0.203 69 Q C 0.036 175.456 176.000 -0.967 0.000 0.944 69 Q CA 1.014 56.434 55.803 -0.639 0.000 0.892 69 Q CB 0.526 28.839 28.738 -0.708 0.000 0.983 69 Q HN 0.411 nan 8.270 nan 0.000 0.482 70 H N 0.044 118.748 119.070 -0.609 0.000 2.380 70 H HA 0.182 4.740 4.556 0.003 0.000 0.231 70 H C -1.723 173.409 175.328 -0.327 0.000 1.415 70 H CA -1.634 54.056 56.048 -0.596 0.000 1.433 70 H CB 1.298 30.386 29.762 -1.124 0.000 1.544 70 H HN 0.013 nan 8.280 nan 0.000 0.503 71 P HA -0.155 nan 4.420 nan 0.000 0.221 71 P C 1.091 178.363 177.300 -0.048 0.000 1.145 71 P CA 1.100 64.148 63.100 -0.087 0.000 0.795 71 P CB 0.393 32.039 31.700 -0.089 0.000 0.775 72 D N -0.221 120.158 120.400 -0.035 0.000 2.317 72 D HA -0.052 4.590 4.640 0.003 0.000 0.211 72 D C 0.715 177.019 176.300 0.007 0.000 0.966 72 D CA 0.470 54.464 54.000 -0.010 0.000 0.876 72 D CB -0.146 40.657 40.800 0.005 0.000 0.927 72 D HN 0.267 nan 8.370 nan 0.000 0.519 73 I N 1.437 122.041 120.570 0.057 0.000 2.542 73 I HA 0.113 4.285 4.170 0.003 0.000 0.278 73 I C -0.611 175.624 176.117 0.198 0.000 1.069 73 I CA -0.620 60.755 61.300 0.125 0.000 1.100 73 I CB 1.648 39.811 38.000 0.273 0.000 1.204 73 I HN -0.274 nan 8.210 nan 0.000 0.470 74 Q N 4.655 124.492 119.800 0.061 0.000 2.241 74 Q HA 0.581 4.923 4.340 0.003 0.000 0.254 74 Q C -0.674 175.307 176.000 -0.031 0.000 0.917 74 Q CA -0.553 55.277 55.803 0.046 0.000 0.919 74 Q CB 3.257 31.997 28.738 0.003 0.000 1.237 74 Q HN 0.350 nan 8.270 nan 0.000 0.434 75 V N 2.768 122.645 119.914 -0.062 0.000 2.495 75 V HA 0.367 4.489 4.120 0.003 0.000 0.298 75 V C -0.247 175.766 176.094 -0.135 0.000 1.031 75 V CA -0.760 61.392 62.300 -0.246 0.000 0.871 75 V CB 2.013 33.400 31.823 -0.726 0.000 0.988 75 V HN 0.570 nan 8.190 nan 0.000 0.432 76 K N 3.421 123.754 120.400 -0.113 0.000 2.367 76 K HA 0.765 5.087 4.320 0.003 0.000 0.263 76 K C -0.417 176.159 176.600 -0.039 0.000 1.000 76 K CA -0.304 55.952 56.287 -0.052 0.000 0.891 76 K CB 1.336 33.816 32.500 -0.034 0.000 1.117 76 K HN 0.855 nan 8.250 nan 0.000 0.443 77 A N 2.784 125.593 122.820 -0.018 0.000 2.304 77 A HA 0.564 4.886 4.320 0.003 0.000 0.323 77 A C -0.524 177.048 177.584 -0.020 0.000 1.195 77 A CA -0.568 51.449 52.037 -0.033 0.000 0.826 77 A CB 0.928 19.911 19.000 -0.029 0.000 1.184 77 A HN 0.733 nan 8.150 nan 0.000 0.496 78 T N -0.427 114.080 114.554 -0.079 0.000 2.893 78 T HA 0.569 4.921 4.350 0.003 0.000 0.293 78 T C -0.642 173.823 174.700 -0.392 0.000 1.027 78 T CA -0.835 61.189 62.100 -0.127 0.000 0.988 78 T CB 1.417 70.224 68.868 -0.103 0.000 1.043 78 T HN 0.677 nan 8.240 nan 0.000 0.461 79 K N 2.845 122.979 120.400 -0.443 0.000 2.276 79 K HA 0.361 4.683 4.320 0.003 0.000 0.285 79 K C -0.399 176.009 176.600 -0.319 0.000 1.062 79 K CA -0.896 54.972 56.287 -0.698 0.000 0.918 79 K CB 0.308 32.570 32.500 -0.397 0.000 1.055 79 K HN 0.602 nan 8.250 nan 0.000 0.477 80 F N 3.974 123.676 119.950 -0.413 0.000 2.604 80 F HA -0.081 4.448 4.527 0.003 0.000 0.393 80 F C 0.189 175.866 175.800 -0.205 0.000 1.043 80 F CA 0.462 58.308 58.000 -0.258 0.000 1.227 80 F CB 0.315 39.175 39.000 -0.233 0.000 1.016 80 F HN 0.567 nan 8.300 nan 0.000 0.556 81 D N 4.650 124.570 120.400 -0.800 0.000 2.428 81 D HA 0.536 5.178 4.640 0.003 0.000 0.221 81 D C 0.143 175.845 176.300 -0.997 0.000 1.123 81 D CA 0.817 54.415 54.000 -0.670 0.000 0.869 81 D CB 0.349 40.911 40.800 -0.397 0.000 1.032 81 D HN 0.918 nan 8.370 nan 0.000 0.506 82 G N 2.461 110.809 108.800 -0.753 0.000 2.362 82 G HA2 0.027 3.989 3.960 0.003 0.000 0.288 82 G HA3 0.027 3.989 3.960 0.003 0.000 0.288 82 G C -1.196 173.588 174.900 -0.193 0.000 1.305 82 G CA -1.051 43.728 45.100 -0.535 0.000 0.910 82 G HN 0.396 nan 8.290 nan 0.000 0.518 83 K N 0.474 120.867 120.400 -0.012 0.000 2.276 83 K HA 0.559 4.881 4.320 0.003 0.000 0.283 83 K C 1.634 178.290 176.600 0.093 0.000 1.044 83 K CA 0.425 56.708 56.287 -0.008 0.000 0.944 83 K CB 1.203 33.694 32.500 -0.014 0.000 1.012 83 K HN 0.917 nan 8.250 nan 0.000 0.472 84 A N 2.971 125.752 122.820 -0.065 0.000 1.896 84 A HA -0.255 4.067 4.320 0.003 0.000 0.220 84 A C 1.888 179.399 177.584 -0.122 0.000 1.206 84 A CA 2.622 54.594 52.037 -0.108 0.000 0.647 84 A CB -1.039 17.821 19.000 -0.233 0.000 0.828 84 A HN 0.905 nan 8.150 nan 0.000 0.455 85 S N -0.908 114.738 115.700 -0.090 0.000 2.547 85 S HA -0.098 4.374 4.470 0.003 0.000 0.235 85 S C 0.969 175.518 174.600 -0.086 0.000 0.980 85 S CA 1.281 59.428 58.200 -0.087 0.000 0.941 85 S CB -0.296 62.875 63.200 -0.048 0.000 0.763 85 S HN 0.525 nan 8.310 nan 0.000 0.532 86 D N 0.927 121.303 120.400 -0.040 0.000 2.346 86 D HA 0.163 4.805 4.640 0.003 0.000 0.206 86 D C 1.563 177.708 176.300 -0.258 0.000 1.001 86 D CA 0.326 54.327 54.000 0.001 0.000 0.871 86 D CB -0.255 40.670 40.800 0.208 0.000 0.943 86 D HN 0.450 nan 8.370 nan 0.000 0.518 87 M N 0.939 120.082 119.600 -0.760 0.000 2.088 87 M HA -0.200 4.282 4.480 0.003 0.000 0.256 87 M C 2.017 177.924 176.300 -0.655 0.000 1.071 87 M CA 1.686 56.134 55.300 -1.420 0.000 1.097 87 M CB -0.154 31.719 32.600 -1.212 0.000 1.315 87 M HN 0.086 nan 8.290 nan 0.000 0.406 88 I N -2.298 118.047 120.570 -0.374 0.000 2.830 88 I HA -0.178 3.994 4.170 0.003 0.000 0.263 88 I C 1.606 177.631 176.117 -0.154 0.000 1.230 88 I CA 1.154 62.319 61.300 -0.224 0.000 1.480 88 I CB -0.569 37.342 38.000 -0.148 0.000 1.095 88 I HN 0.255 nan 8.210 nan 0.000 0.455 89 K N 1.753 122.069 120.400 -0.141 0.000 2.062 89 K HA -0.118 4.204 4.320 0.003 0.000 0.205 89 K C 2.221 178.783 176.600 -0.064 0.000 1.051 89 K CA 1.317 57.558 56.287 -0.076 0.000 0.941 89 K CB -0.187 32.288 32.500 -0.041 0.000 0.719 89 K HN 0.297 nan 8.250 nan 0.000 0.440 90 K N 1.429 121.781 120.400 -0.080 0.000 2.057 90 K HA -0.098 4.224 4.320 0.003 0.000 0.207 90 K C 2.029 178.596 176.600 -0.055 0.000 1.049 90 K CA 0.985 57.260 56.287 -0.020 0.000 0.931 90 K CB -0.029 32.534 32.500 0.105 0.000 0.714 90 K HN 0.055 nan 8.250 nan 0.000 0.440 91 L N 0.622 121.776 121.223 -0.115 0.000 2.083 91 L HA -0.174 4.168 4.340 0.003 0.000 0.209 91 L C 2.578 179.413 176.870 -0.058 0.000 1.083 91 L CA 1.362 56.151 54.840 -0.086 0.000 0.752 91 L CB -0.439 41.556 42.059 -0.106 0.000 0.899 91 L HN 0.350 nan 8.230 nan 0.000 0.433 92 E N -0.110 120.053 120.200 -0.062 0.000 2.051 92 E HA -0.195 4.157 4.350 0.003 0.000 0.192 92 E C 2.051 178.627 176.600 -0.040 0.000 0.991 92 E CA 1.835 58.205 56.400 -0.050 0.000 0.799 92 E CB 0.091 29.759 29.700 -0.053 0.000 0.748 92 E HN 0.415 nan 8.360 nan 0.000 0.449 93 T N 1.284 115.818 114.554 -0.034 0.000 2.635 93 T HA -0.181 4.170 4.350 0.003 0.000 0.267 93 T C 1.231 175.919 174.700 -0.020 0.000 1.040 93 T CA 1.753 63.839 62.100 -0.023 0.000 1.156 93 T CB -0.360 68.501 68.868 -0.012 0.000 0.863 93 T HN 0.184 nan 8.240 nan 0.000 0.430 94 D N 0.367 120.756 120.400 -0.018 0.000 2.183 94 D HA 0.018 4.659 4.640 0.003 0.000 0.203 94 D C 2.229 178.520 176.300 -0.015 0.000 0.969 94 D CA 0.295 54.287 54.000 -0.014 0.000 0.842 94 D CB -0.529 40.265 40.800 -0.009 0.000 0.957 94 D HN 0.184 nan 8.370 nan 0.000 0.484 95 V N 0.996 120.898 119.914 -0.020 0.000 2.295 95 V HA -0.197 3.925 4.120 0.003 0.000 0.246 95 V C 2.457 178.539 176.094 -0.019 0.000 1.049 95 V CA 1.352 63.641 62.300 -0.018 0.000 1.024 95 V CB -0.276 31.533 31.823 -0.023 0.000 0.648 95 V HN 0.118 nan 8.190 nan 0.000 0.447 96 K N -0.016 120.369 120.400 -0.025 0.000 2.097 96 K HA -0.096 4.226 4.320 0.003 0.000 0.206 96 K C 2.400 178.988 176.600 -0.020 0.000 1.049 96 K CA 1.551 57.822 56.287 -0.026 0.000 0.933 96 K CB -0.361 32.120 32.500 -0.031 0.000 0.717 96 K HN 0.467 nan 8.250 nan 0.000 0.442 97 S N -0.821 114.869 115.700 -0.017 0.000 2.368 97 S HA -0.047 4.425 4.470 0.003 0.000 0.224 97 S C 1.167 175.761 174.600 -0.010 0.000 1.029 97 S CA 1.229 59.421 58.200 -0.013 0.000 0.988 97 S CB -0.130 63.063 63.200 -0.011 0.000 0.838 97 S HN 0.579 nan 8.310 nan 0.000 0.462 98 G N 1.052 109.847 108.800 -0.009 0.000 2.149 98 G HA2 -0.194 3.768 3.960 0.003 0.000 0.235 98 G HA3 -0.194 3.768 3.960 0.003 0.000 0.235 98 G C 0.072 174.971 174.900 -0.003 0.000 1.018 98 G CA 0.175 45.272 45.100 -0.005 0.000 0.728 98 G HN 0.509 nan 8.290 nan 0.000 0.508 99 E N -0.298 119.900 120.200 -0.004 0.000 2.651 99 E HA 0.459 4.811 4.350 0.003 0.000 0.208 99 E C 1.226 177.826 176.600 -0.001 0.000 0.997 99 E CA 0.309 56.708 56.400 -0.002 0.000 1.020 99 E CB 0.644 30.342 29.700 -0.004 0.000 1.052 99 E HN 0.728 nan 8.360 nan 0.000 0.465 100 A N 2.799 125.618 122.820 -0.000 0.000 2.386 100 A HA 0.369 4.691 4.320 0.003 0.000 0.248 100 A C -1.996 175.593 177.584 0.007 0.000 1.082 100 A CA -0.925 51.112 52.037 0.000 0.000 0.789 100 A CB -0.043 18.956 19.000 -0.001 0.000 1.025 100 A HN -0.012 nan 8.150 nan 0.000 0.490 101 P HA 0.210 nan 4.420 nan 0.000 0.277 101 P C -0.173 177.146 177.300 0.030 0.000 1.271 101 P CA -0.396 62.716 63.100 0.021 0.000 0.795 101 P CB 0.684 32.402 31.700 0.030 0.000 1.101 102 D N -0.678 119.743 120.400 0.036 0.000 2.123 102 D HA 0.006 4.648 4.640 0.003 0.000 0.200 102 D C 0.532 176.856 176.300 0.040 0.000 0.976 102 D CA 1.358 55.380 54.000 0.037 0.000 0.831 102 D CB 0.197 41.016 40.800 0.032 0.000 0.974 102 D HN 0.233 nan 8.370 nan 0.000 0.469 103 L N 0.134 121.393 121.223 0.059 0.000 2.365 103 L HA 0.612 4.954 4.340 0.003 0.000 0.273 103 L C -0.586 176.379 176.870 0.158 0.000 1.000 103 L CA -0.694 54.185 54.840 0.067 0.000 0.819 103 L CB 2.350 44.399 42.059 -0.017 0.000 1.284 103 L HN -0.163 nan 8.230 nan 0.000 0.418 104 A N 2.339 125.225 122.820 0.111 0.000 2.515 104 A HA 0.490 4.811 4.320 0.003 0.000 0.298 104 A C -1.098 176.531 177.584 0.075 0.000 1.059 104 A CA -0.552 51.549 52.037 0.107 0.000 0.698 104 A CB 1.815 20.817 19.000 0.004 0.000 1.289 104 A HN 0.677 nan 8.150 nan 0.000 0.404 105 Q N 0.976 120.822 119.800 0.077 0.000 2.311 105 Q HA 0.444 4.786 4.340 0.003 0.000 0.272 105 Q C -1.317 174.620 176.000 -0.105 0.000 1.012 105 Q CA 0.356 56.157 55.803 -0.004 0.000 0.891 105 Q CB 0.457 29.191 28.738 -0.007 0.000 1.201 105 Q HN 0.543 nan 8.270 nan 0.000 0.391 106 V N 4.172 124.006 119.914 -0.134 0.000 2.524 106 V HA 0.386 4.507 4.120 0.003 0.000 0.297 106 V C 0.382 176.338 176.094 -0.230 0.000 1.035 106 V CA -0.660 61.548 62.300 -0.154 0.000 0.867 106 V CB 1.578 33.345 31.823 -0.093 0.000 1.004 106 V HN 0.951 nan 8.190 nan 0.000 0.426 107 G N 2.411 111.058 108.800 -0.254 0.000 2.414 107 G HA2 0.135 4.097 3.960 0.003 0.000 0.236 107 G HA3 0.135 4.097 3.960 0.003 0.000 0.236 107 G C 0.421 175.161 174.900 -0.266 0.000 1.293 107 G CA 0.250 45.152 45.100 -0.330 0.000 0.869 107 G HN 0.668 nan 8.290 nan 0.000 0.556 108 Y N 1.950 122.169 120.300 -0.135 0.000 2.139 108 Y HA -0.249 4.303 4.550 0.003 0.000 0.282 108 Y C 3.006 178.783 175.900 -0.204 0.000 1.179 108 Y CA 1.523 59.556 58.100 -0.111 0.000 1.161 108 Y CB -0.917 37.522 38.460 -0.036 0.000 0.970 108 Y HN 0.557 nan 8.280 nan 0.000 0.511 109 A N -0.162 122.456 122.820 -0.337 0.000 2.070 109 A HA -0.180 4.142 4.320 0.003 0.000 0.220 109 A C 1.976 179.371 177.584 -0.315 0.000 1.159 109 A CA 1.766 53.307 52.037 -0.826 0.000 0.656 109 A CB -0.532 17.625 19.000 -1.404 0.000 0.800 109 A HN 0.585 nan 8.150 nan 0.000 0.453 110 E N -1.124 118.969 120.200 -0.178 0.000 2.400 110 E HA 0.089 4.441 4.350 0.003 0.000 0.195 110 E C 1.737 178.314 176.600 -0.040 0.000 1.012 110 E CA 0.119 56.467 56.400 -0.087 0.000 0.875 110 E CB -0.037 29.598 29.700 -0.107 0.000 0.859 110 E HN 0.569 nan 8.360 nan 0.000 0.498 111 L N 1.685 122.891 121.223 -0.027 0.000 1.994 111 L HA -0.108 4.234 4.340 0.003 0.000 0.208 111 L C -0.937 175.955 176.870 0.037 0.000 1.071 111 L CA 1.905 56.749 54.840 0.007 0.000 0.745 111 L CB -0.586 41.491 42.059 0.030 0.000 0.892 111 L HN 0.034 nan 8.230 nan 0.000 0.431 112 P HA -0.207 nan 4.420 nan 0.000 0.216 112 P C 1.242 178.618 177.300 0.126 0.000 1.150 112 P CA 1.537 64.692 63.100 0.092 0.000 0.837 112 P CB 0.023 31.770 31.700 0.079 0.000 0.786 113 E N 0.016 120.245 120.200 0.048 0.000 2.017 113 E HA -0.161 4.191 4.350 0.003 0.000 0.193 113 E C 1.810 178.486 176.600 0.127 0.000 0.997 113 E CA 1.913 58.353 56.400 0.066 0.000 0.804 113 E CB -0.455 29.268 29.700 0.038 0.000 0.757 113 E HN 0.080 nan 8.360 nan 0.000 0.448 114 V N -0.577 119.380 119.914 0.071 0.000 2.626 114 V HA -0.145 3.976 4.120 0.003 0.000 0.252 114 V C 2.149 178.263 176.094 0.033 0.000 1.067 114 V CA 1.602 63.924 62.300 0.037 0.000 1.081 114 V CB -0.984 30.837 31.823 -0.003 0.000 0.686 114 V HN 0.348 nan 8.190 nan 0.000 0.468 115 F N 2.886 122.776 119.950 -0.100 0.000 2.069 115 F HA -0.144 4.384 4.527 0.003 0.000 0.298 115 F C 2.381 178.135 175.800 -0.076 0.000 1.113 115 F CA 2.643 60.534 58.000 -0.182 0.000 1.214 115 F CB -0.980 37.864 39.000 -0.260 0.000 0.978 115 F HN 0.162 nan 8.300 nan 0.000 0.474 116 T N 0.576 115.078 114.554 -0.086 0.000 2.803 116 T HA -0.215 4.137 4.350 0.003 0.000 0.269 116 T C 1.683 176.321 174.700 -0.104 0.000 1.052 116 T CA 1.806 63.845 62.100 -0.101 0.000 1.136 116 T CB -0.354 68.666 68.868 0.254 0.000 0.864 116 T HN 0.290 nan 8.240 nan 0.000 0.467 117 K N 0.525 120.901 120.400 -0.041 0.000 2.525 117 K HA 0.255 4.577 4.320 0.003 0.000 0.192 117 K C 1.366 177.887 176.600 -0.132 0.000 1.029 117 K CA 0.324 56.559 56.287 -0.088 0.000 1.029 117 K CB 0.100 32.571 32.500 -0.049 0.000 0.814 117 K HN 0.387 nan 8.250 nan 0.000 0.503 118 G N 1.572 110.250 108.800 -0.202 0.000 2.176 118 G HA2 -0.254 3.708 3.960 0.003 0.000 0.252 118 G HA3 -0.254 3.708 3.960 0.003 0.000 0.252 118 G C 0.515 175.356 174.900 -0.098 0.000 1.024 118 G CA 0.025 45.013 45.100 -0.185 0.000 0.755 118 G HN 0.294 nan 8.290 nan 0.000 0.507 119 L N -0.989 120.190 121.223 -0.075 0.000 2.558 119 L HA 0.359 4.700 4.340 0.003 0.000 0.225 119 L C 1.504 178.380 176.870 0.010 0.000 1.128 119 L CA 0.264 55.086 54.840 -0.030 0.000 0.868 119 L CB -0.196 41.844 42.059 -0.031 0.000 1.006 119 L HN 0.237 nan 8.230 nan 0.000 0.454 120 L N -0.266 120.975 121.223 0.029 0.000 2.358 120 L HA 0.410 4.752 4.340 0.003 0.000 0.268 120 L C -0.158 176.847 176.870 0.226 0.000 1.032 120 L CA -0.405 54.512 54.840 0.128 0.000 0.805 120 L CB 1.581 43.703 42.059 0.105 0.000 1.253 120 L HN -0.001 nan 8.230 nan 0.000 0.452 121 Q N 1.159 121.138 119.800 0.299 0.000 2.333 121 Q HA 0.133 4.475 4.340 0.003 0.000 0.268 121 Q C -1.074 175.096 176.000 0.283 0.000 1.007 121 Q CA -0.804 55.157 55.803 0.264 0.000 0.810 121 Q CB 1.726 30.557 28.738 0.154 0.000 1.264 121 Q HN 0.462 nan 8.270 nan 0.000 0.452 122 D N 3.174 123.694 120.400 0.199 0.000 2.451 122 D HA -0.021 4.621 4.640 0.003 0.000 0.254 122 D C 0.095 176.330 176.300 -0.108 0.000 1.204 122 D CA 0.276 54.145 54.000 -0.219 0.000 0.896 122 D CB 0.818 41.571 40.800 -0.078 0.000 1.136 122 D HN 0.349 nan 8.370 nan 0.000 0.499 123 V N 1.240 121.060 119.914 -0.156 0.000 2.909 123 V HA 0.176 4.297 4.120 0.003 0.000 0.362 123 V C 1.469 177.542 176.094 -0.034 0.000 1.356 123 V CA -0.296 62.038 62.300 0.057 0.000 1.195 123 V CB -0.112 31.846 31.823 0.226 0.000 1.256 123 V HN 0.411 nan 8.190 nan 0.000 0.567 124 T N 1.933 116.385 114.554 -0.169 0.000 2.699 124 T HA -0.286 4.066 4.350 0.003 0.000 0.268 124 T C 1.764 176.394 174.700 -0.117 0.000 1.036 124 T CA 2.737 64.755 62.100 -0.136 0.000 1.147 124 T CB -0.226 68.552 68.868 -0.151 0.000 0.862 124 T HN 0.900 nan 8.240 nan 0.000 0.446 125 Q N -0.283 119.355 119.800 -0.271 0.000 2.369 125 Q HA -0.061 4.281 4.340 0.003 0.000 0.206 125 Q C 1.448 177.271 176.000 -0.296 0.000 0.963 125 Q CA 1.245 56.848 55.803 -0.333 0.000 0.894 125 Q CB -0.406 28.052 28.738 -0.466 0.000 0.965 125 Q HN 0.545 nan 8.270 nan 0.000 0.475 126 Y N 0.544 120.867 120.300 0.039 0.000 2.353 126 Y HA 0.351 4.903 4.550 0.003 0.000 0.294 126 Y C 2.693 178.682 175.900 0.150 0.000 1.135 126 Y CA 0.072 58.226 58.100 0.090 0.000 1.176 126 Y CB -0.829 37.726 38.460 0.158 0.000 1.124 126 Y HN 0.182 nan 8.280 nan 0.000 0.537 127 A N 0.768 123.792 122.820 0.340 0.000 1.903 127 A HA -0.313 4.009 4.320 0.003 0.000 0.219 127 A C 2.040 179.820 177.584 0.327 0.000 1.191 127 A CA 2.325 54.590 52.037 0.380 0.000 0.638 127 A CB -0.870 18.290 19.000 0.266 0.000 0.823 127 A HN 0.561 nan 8.150 nan 0.000 0.451 128 E N -0.808 119.495 120.200 0.170 0.000 2.130 128 E HA -0.242 4.110 4.350 0.003 0.000 0.196 128 E C 2.236 178.802 176.600 -0.056 0.000 0.998 128 E CA 1.339 57.775 56.400 0.060 0.000 0.806 128 E CB -0.124 29.578 29.700 0.003 0.000 0.738 128 E HN 0.600 nan 8.360 nan 0.000 0.459 129 Q N -0.612 119.087 119.800 -0.167 0.000 2.167 129 Q HA -0.131 4.211 4.340 0.003 0.000 0.202 129 Q C 1.417 177.163 176.000 -0.424 0.000 0.970 129 Q CA 1.302 56.876 55.803 -0.382 0.000 0.855 129 Q CB -0.148 28.211 28.738 -0.632 0.000 0.911 129 Q HN 0.506 nan 8.270 nan 0.000 0.438 130 Y N 0.182 120.558 120.300 0.127 0.000 2.457 130 Y HA 0.184 4.736 4.550 0.003 0.000 0.263 130 Y C 2.029 178.017 175.900 0.147 0.000 1.164 130 Y CA -0.305 57.890 58.100 0.159 0.000 1.274 130 Y CB -0.072 38.562 38.460 0.291 0.000 1.097 130 Y HN 0.018 nan 8.280 nan 0.000 0.523 131 K N 1.328 121.776 120.400 0.081 0.000 2.127 131 K HA -0.254 4.068 4.320 0.003 0.000 0.208 131 K C 0.973 177.466 176.600 -0.179 0.000 1.047 131 K CA 2.162 58.269 56.287 -0.301 0.000 0.927 131 K CB -0.284 31.848 32.500 -0.614 0.000 0.716 131 K HN 0.465 nan 8.250 nan 0.000 0.450 132 N N 0.231 118.862 118.700 -0.115 0.000 2.550 132 N HA -0.077 4.665 4.740 0.003 0.000 0.186 132 N C 0.456 175.878 175.510 -0.147 0.000 1.110 132 N CA 0.405 53.388 53.050 -0.113 0.000 0.912 132 N CB 0.165 38.599 38.487 -0.088 0.000 0.968 132 N HN 0.207 nan 8.380 nan 0.000 0.448 133 D N -0.236 120.024 120.400 -0.233 0.000 2.347 133 D HA 0.016 4.658 4.640 0.003 0.000 0.215 133 D C -0.452 175.353 176.300 -0.825 0.000 0.976 133 D CA 0.819 54.480 54.000 -0.567 0.000 0.884 133 D CB 0.212 40.533 40.800 -0.799 0.000 0.915 133 D HN 0.118 nan 8.370 nan 0.000 0.526 134 F N -0.067 119.883 119.950 -0.000 0.000 2.563 134 F HA 0.570 5.099 4.527 0.003 0.000 0.316 134 F C 0.423 176.237 175.800 0.024 0.000 1.076 134 F CA -1.867 56.156 58.000 0.037 0.000 0.921 134 F CB 1.063 40.135 39.000 0.119 0.000 1.209 134 F HN -0.313 nan 8.300 nan 0.000 0.462 135 A N 0.871 123.829 122.820 0.229 0.000 2.531 135 A HA 0.289 4.610 4.320 0.003 0.000 0.236 135 A C 1.285 178.962 177.584 0.156 0.000 1.062 135 A CA 0.447 52.569 52.037 0.142 0.000 0.760 135 A CB -0.132 18.941 19.000 0.121 0.000 0.995 135 A HN 1.008 nan 8.150 nan 0.000 0.501 136 S N 2.397 118.155 115.700 0.098 0.000 2.382 136 S HA -0.080 4.392 4.470 0.003 0.000 0.228 136 S C 1.861 176.527 174.600 0.111 0.000 1.027 136 S CA 1.308 59.572 58.200 0.108 0.000 0.991 136 S CB -0.871 62.363 63.200 0.058 0.000 0.823 136 S HN 1.208 nan 8.310 nan 0.000 0.469 137 G N 3.058 111.894 108.800 0.060 0.000 2.484 137 G HA2 -0.063 3.899 3.960 0.003 0.000 0.215 137 G HA3 -0.063 3.899 3.960 0.003 0.000 0.215 137 G C -0.631 174.238 174.900 -0.052 0.000 1.219 137 G CA 0.944 46.046 45.100 0.003 0.000 0.791 137 G HN 0.514 nan 8.290 nan 0.000 0.550 138 P HA -0.166 nan 4.420 nan 0.000 0.216 138 P C 1.364 178.621 177.300 -0.071 0.000 1.150 138 P CA 0.956 63.959 63.100 -0.162 0.000 0.843 138 P CB -0.127 31.594 31.700 0.036 0.000 0.787 139 Y N 1.092 121.369 120.300 -0.038 0.000 2.181 139 Y HA -0.223 4.329 4.550 0.003 0.000 0.288 139 Y C 2.463 178.342 175.900 -0.035 0.000 1.146 139 Y CA 2.111 60.201 58.100 -0.017 0.000 1.164 139 Y CB -0.783 37.713 38.460 0.060 0.000 0.982 139 Y HN 0.010 nan 8.280 nan 0.000 0.515 140 S N -0.046 115.664 115.700 0.015 0.000 2.419 140 S HA -0.196 4.276 4.470 0.003 0.000 0.235 140 S C 1.756 176.267 174.600 -0.148 0.000 1.019 140 S CA 1.526 59.684 58.200 -0.071 0.000 0.982 140 S CB -1.036 62.159 63.200 -0.009 0.000 0.789 140 S HN 0.540 nan 8.310 nan 0.000 0.490 141 L N 1.778 122.882 121.223 -0.199 0.000 2.552 141 L HA 0.119 4.461 4.340 0.003 0.000 0.227 141 L C 2.070 178.900 176.870 -0.067 0.000 1.146 141 L CA 0.501 55.219 54.840 -0.204 0.000 0.858 141 L CB -0.460 41.264 42.059 -0.559 0.000 0.969 141 L HN 0.446 nan 8.230 nan 0.000 0.451 142 V N -4.079 115.758 119.914 -0.129 0.000 3.596 142 V HA 0.134 4.256 4.120 0.003 0.000 0.289 142 V C 0.704 176.750 176.094 -0.080 0.000 1.336 142 V CA -0.203 62.046 62.300 -0.084 0.000 1.137 142 V CB -0.464 31.262 31.823 -0.161 0.000 0.966 142 V HN 0.324 nan 8.190 nan 0.000 0.428 143 Q N 0.391 120.117 119.800 -0.122 0.000 2.274 143 Q HA 0.754 5.096 4.340 0.003 0.000 0.260 143 Q C -1.364 174.596 176.000 -0.066 0.000 0.974 143 Q CA -0.615 55.140 55.803 -0.081 0.000 0.876 143 Q CB 2.966 31.619 28.738 -0.140 0.000 1.297 143 Q HN 0.328 nan 8.270 nan 0.000 0.446 144 V N 0.867 120.750 119.914 -0.052 0.000 2.569 144 V HA 0.455 4.577 4.120 0.003 0.000 0.301 144 V C 0.531 176.536 176.094 -0.148 0.000 1.044 144 V CA -0.144 61.997 62.300 -0.265 0.000 0.874 144 V CB 1.460 32.737 31.823 -0.910 0.000 1.002 144 V HN 1.054 nan 8.190 nan 0.000 0.424 145 G N 3.497 112.233 108.800 -0.108 0.000 2.273 145 G HA2 0.059 4.021 3.960 0.003 0.000 0.280 145 G HA3 0.059 4.021 3.960 0.003 0.000 0.280 145 G C 1.166 176.055 174.900 -0.018 0.000 1.047 145 G CA 0.699 45.774 45.100 -0.042 0.000 0.869 145 G HN 2.424 nan 8.290 nan 0.000 0.502 146 G N -1.564 107.217 108.800 -0.032 0.000 2.155 146 G HA2 -0.292 3.670 3.960 0.003 0.000 0.257 146 G HA3 -0.292 3.670 3.960 0.003 0.000 0.257 146 G C 0.345 175.221 174.900 -0.040 0.000 0.983 146 G CA 1.281 46.365 45.100 -0.027 0.000 0.676 146 G HN 1.071 nan 8.290 nan 0.000 0.528 147 K N 0.050 120.423 120.400 -0.046 0.000 2.156 147 K HA 0.759 5.081 4.320 0.003 0.000 0.254 147 K C 0.169 176.603 176.600 -0.278 0.000 0.950 147 K CA -0.091 56.106 56.287 -0.151 0.000 0.849 147 K CB 2.084 34.505 32.500 -0.132 0.000 1.100 147 K HN 0.438 nan 8.250 nan 0.000 0.434 148 A N 1.763 124.334 122.820 -0.414 0.000 2.325 148 A HA 0.489 4.811 4.320 0.003 0.000 0.333 148 A C -0.851 176.367 177.584 -0.609 0.000 1.155 148 A CA -0.486 51.322 52.037 -0.382 0.000 0.814 148 A CB 0.225 19.071 19.000 -0.258 0.000 1.206 148 A HN 0.841 nan 8.150 nan 0.000 0.482 149 Y N 0.693 120.959 120.300 -0.057 0.000 2.588 149 Y HA 0.470 5.021 4.550 0.003 0.000 0.247 149 Y C 1.266 177.163 175.900 -0.006 0.000 1.157 149 Y CA 0.578 58.678 58.100 0.000 0.000 1.215 149 Y CB 0.946 39.419 38.460 0.022 0.000 1.245 149 Y HN 1.100 nan 8.280 nan 0.000 0.534 150 G N -0.403 108.415 108.800 0.030 0.000 2.452 150 G HA2 0.351 4.313 3.960 0.003 0.000 0.224 150 G HA3 0.351 4.313 3.960 0.003 0.000 0.224 150 G C -2.149 172.709 174.900 -0.071 0.000 1.208 150 G CA -0.924 44.173 45.100 -0.006 0.000 0.946 150 G HN -0.090 nan 8.290 nan 0.000 0.481 151 L N 1.613 122.754 121.223 -0.137 0.000 2.409 151 L HA 0.552 4.894 4.340 0.003 0.000 0.262 151 L C -2.341 174.346 176.870 -0.306 0.000 0.992 151 L CA -2.005 52.664 54.840 -0.284 0.000 0.817 151 L CB 3.074 44.900 42.059 -0.388 0.000 1.350 151 L HN 0.395 nan 8.230 nan 0.000 0.411 152 P HA 0.081 nan 4.420 nan 0.000 0.274 152 P C -0.833 176.375 177.300 -0.153 0.000 1.231 152 P CA -0.123 62.926 63.100 -0.084 0.000 0.790 152 P CB 1.903 33.627 31.700 0.041 0.000 0.951 153 Q N 1.057 120.856 119.800 -0.001 0.000 2.532 153 Q HA 0.080 4.422 4.340 0.003 0.000 0.247 153 Q C -0.104 175.956 176.000 0.099 0.000 0.872 153 Q CA 0.340 56.158 55.803 0.025 0.000 0.963 153 Q CB 0.635 29.371 28.738 -0.003 0.000 1.159 153 Q HN 0.618 nan 8.270 nan 0.000 0.598 154 D N -0.515 119.951 120.400 0.111 0.000 2.692 154 D HA 0.198 4.840 4.640 0.003 0.000 0.303 154 D C -0.885 175.566 176.300 0.253 0.000 1.278 154 D CA -0.215 53.878 54.000 0.153 0.000 0.852 154 D CB 1.262 42.119 40.800 0.094 0.000 1.375 154 D HN 0.132 nan 8.370 nan 0.000 0.453 155 T N -4.243 110.458 114.554 0.244 0.000 2.906 155 T HA 0.691 5.043 4.350 0.003 0.000 0.295 155 T C 0.177 175.034 174.700 0.262 0.000 1.075 155 T CA -0.810 61.459 62.100 0.282 0.000 1.005 155 T CB 1.751 70.746 68.868 0.211 0.000 1.136 155 T HN 0.650 nan 8.240 nan 0.000 0.498 156 G N 2.322 111.281 108.800 0.265 0.000 4.975 156 G HA2 0.505 4.467 3.960 0.003 0.000 0.312 156 G HA3 0.505 4.467 3.960 0.003 0.000 0.312 156 G C -2.623 172.305 174.900 0.047 0.000 1.425 156 G CA -1.495 43.755 45.100 0.250 0.000 1.076 156 G HN 0.654 nan 8.290 nan 0.000 0.586 157 P HA 0.120 nan 4.420 nan 0.000 0.271 157 P C 0.175 177.395 177.300 -0.133 0.000 1.216 157 P CA -0.065 63.009 63.100 -0.042 0.000 0.771 157 P CB 1.876 33.579 31.700 0.006 0.000 0.864 158 L N 3.701 124.848 121.223 -0.128 0.000 2.367 158 L HA 0.284 4.626 4.340 0.003 0.000 0.275 158 L C 1.020 177.838 176.870 -0.087 0.000 1.129 158 L CA -0.129 54.611 54.840 -0.167 0.000 0.839 158 L CB 0.790 42.740 42.059 -0.182 0.000 1.133 158 L HN 0.299 nan 8.230 nan 0.000 0.453 159 V N 0.759 120.627 119.914 -0.075 0.000 3.105 159 V HA 0.519 4.641 4.120 0.003 0.000 0.311 159 V C -1.626 174.571 176.094 0.172 0.000 1.287 159 V CA -0.973 61.382 62.300 0.092 0.000 1.066 159 V CB 2.018 33.986 31.823 0.241 0.000 1.105 159 V HN 0.470 nan 8.190 nan 0.000 0.462 160 Y N 1.206 121.626 120.300 0.201 0.000 2.326 160 Y HA 0.784 5.336 4.550 0.003 0.000 0.331 160 Y C -1.264 174.988 175.900 0.586 0.000 0.962 160 Y CA -1.958 56.349 58.100 0.344 0.000 1.167 160 Y CB 1.410 40.141 38.460 0.452 0.000 1.148 160 Y HN 0.554 nan 8.280 nan 0.000 0.463 161 F N 7.245 127.140 119.950 -0.092 0.000 2.404 161 F HA 0.418 4.948 4.527 0.004 0.000 0.345 161 F C -0.439 175.353 175.800 -0.013 0.000 1.110 161 F CA -1.284 56.700 58.000 -0.026 0.000 1.130 161 F CB 0.178 39.006 39.000 -0.287 0.000 1.129 161 F HN 0.518 nan 8.300 nan 0.000 0.500 162 Y N 0.169 120.589 120.300 0.199 0.000 2.571 162 Y HA 0.436 4.988 4.550 0.003 0.000 0.341 162 Y C -0.880 174.883 175.900 -0.227 0.000 1.076 162 Y CA -1.413 56.668 58.100 -0.031 0.000 1.029 162 Y CB 1.240 39.378 38.460 -0.536 0.000 1.308 162 Y HN 0.484 nan 8.280 nan 0.000 0.461 163 N N 3.389 121.671 118.700 -0.697 0.000 2.439 163 N HA 0.066 4.808 4.740 0.003 0.000 0.243 163 N C 0.487 175.722 175.510 -0.458 0.000 1.088 163 N CA 0.044 52.492 53.050 -1.005 0.000 0.940 163 N CB 1.337 39.080 38.487 -1.241 0.000 1.180 163 N HN 0.993 nan 8.380 nan 0.000 0.505 164 K N 3.235 123.303 120.400 -0.553 0.000 2.147 164 K HA -0.093 4.229 4.320 0.003 0.000 0.205 164 K C 1.536 178.119 176.600 -0.029 0.000 1.049 164 K CA 1.284 57.451 56.287 -0.200 0.000 0.936 164 K CB 0.083 32.457 32.500 -0.210 0.000 0.722 164 K HN 0.569 nan 8.250 nan 0.000 0.446 165 A N 1.432 124.171 122.820 -0.135 0.000 1.877 165 A HA -0.152 4.170 4.320 0.003 0.000 0.216 165 A C 1.864 179.439 177.584 -0.016 0.000 1.186 165 A CA 1.489 53.479 52.037 -0.077 0.000 0.620 165 A CB -0.404 18.516 19.000 -0.134 0.000 0.822 165 A HN 0.315 nan 8.150 nan 0.000 0.443 166 E N -0.707 119.476 120.200 -0.028 0.000 2.110 166 E HA -0.147 4.205 4.350 0.003 0.000 0.193 166 E C 1.710 178.392 176.600 0.136 0.000 0.988 166 E CA 0.816 57.231 56.400 0.025 0.000 0.804 166 E CB -0.456 29.237 29.700 -0.010 0.000 0.745 166 E HN 0.631 nan 8.360 nan 0.000 0.458 167 F N 2.083 122.026 119.950 -0.011 0.000 2.102 167 F HA -0.160 4.369 4.527 0.003 0.000 0.298 167 F C 2.414 178.219 175.800 0.008 0.000 1.105 167 F CA 1.116 59.136 58.000 0.034 0.000 1.239 167 F CB -0.360 38.726 39.000 0.143 0.000 0.991 167 F HN -0.028 nan 8.300 nan 0.000 0.474 168 E N 0.518 120.842 120.200 0.206 0.000 2.058 168 E HA -0.220 4.132 4.350 0.003 0.000 0.194 168 E C 2.130 178.753 176.600 0.038 0.000 0.997 168 E CA 1.231 57.691 56.400 0.101 0.000 0.801 168 E CB -0.531 29.210 29.700 0.070 0.000 0.746 168 E HN 0.422 nan 8.360 nan 0.000 0.450 169 K N 0.380 120.791 120.400 0.019 0.000 2.160 169 K HA -0.102 4.219 4.320 0.003 0.000 0.206 169 K C 2.112 178.691 176.600 -0.034 0.000 1.047 169 K CA 0.854 57.133 56.287 -0.013 0.000 0.930 169 K CB -0.159 32.327 32.500 -0.024 0.000 0.720 169 K HN 0.112 nan 8.250 nan 0.000 0.450 170 L N -0.429 120.763 121.223 -0.051 0.000 2.591 170 L HA 0.086 4.428 4.340 0.003 0.000 0.228 170 L C 1.030 177.847 176.870 -0.088 0.000 1.133 170 L CA 0.255 55.035 54.840 -0.099 0.000 0.880 170 L CB 0.123 42.075 42.059 -0.178 0.000 1.033 170 L HN 0.444 nan 8.230 nan 0.000 0.450 171 G N 0.963 109.736 108.800 -0.045 0.000 2.143 171 G HA2 -0.291 3.671 3.960 0.003 0.000 0.248 171 G HA3 -0.291 3.671 3.960 0.003 0.000 0.248 171 G C 0.210 175.095 174.900 -0.026 0.000 0.991 171 G CA -0.177 44.905 45.100 -0.029 0.000 0.689 171 G HN 0.321 nan 8.290 nan 0.000 0.522 172 I N 2.358 122.912 120.570 -0.028 0.000 2.278 172 I HA 0.267 4.439 4.170 0.003 0.000 0.296 172 I C 1.695 177.898 176.117 0.143 0.000 1.121 172 I CA 0.448 61.750 61.300 0.003 0.000 1.267 172 I CB 0.870 38.774 38.000 -0.161 0.000 1.447 172 I HN 0.231 nan 8.210 nan 0.000 0.509 173 T N 0.631 115.245 114.554 0.101 0.000 3.086 173 T HA 0.264 4.616 4.350 0.003 0.000 0.250 173 T C 0.529 175.301 174.700 0.120 0.000 1.074 173 T CA -0.024 62.142 62.100 0.110 0.000 0.988 173 T CB 0.164 69.071 68.868 0.065 0.000 0.988 173 T HN 0.371 nan 8.240 nan 0.000 0.530 174 E N 0.845 121.124 120.200 0.132 0.000 2.356 174 E HA 0.400 4.752 4.350 0.003 0.000 0.275 174 E C -0.882 175.808 176.600 0.151 0.000 0.904 174 E CA -0.944 55.527 56.400 0.117 0.000 0.757 174 E CB 1.949 31.702 29.700 0.088 0.000 1.232 174 E HN 0.079 nan 8.360 nan 0.000 0.442 175 I N 3.146 123.784 120.570 0.115 0.000 2.505 175 I HA 0.127 4.298 4.170 0.003 0.000 0.287 175 I C -2.067 174.188 176.117 0.230 0.000 1.104 175 I CA -2.170 59.233 61.300 0.171 0.000 1.387 175 I CB -0.582 37.478 38.000 0.100 0.000 1.404 175 I HN 0.033 nan 8.210 nan 0.000 0.528 176 P HA 0.086 nan 4.420 nan 0.000 0.267 176 P C 0.269 177.834 177.300 0.441 0.000 1.205 176 P CA -0.141 63.118 63.100 0.265 0.000 0.765 176 P CB 0.631 32.438 31.700 0.179 0.000 0.828 177 Q N 0.297 120.260 119.800 0.272 0.000 2.378 177 Q HA 0.063 4.405 4.340 0.003 0.000 0.216 177 Q C 0.764 176.871 176.000 0.179 0.000 0.892 177 Q CA 0.751 56.671 55.803 0.194 0.000 0.931 177 Q CB 0.101 28.867 28.738 0.048 0.000 1.086 177 Q HN 0.568 nan 8.270 nan 0.000 0.528 178 T N -3.503 111.185 114.554 0.223 0.000 2.943 178 T HA 0.644 4.996 4.350 0.003 0.000 0.284 178 T C 1.184 176.050 174.700 0.277 0.000 1.015 178 T CA -0.076 62.132 62.100 0.181 0.000 1.042 178 T CB 1.891 70.819 68.868 0.100 0.000 1.055 178 T HN -0.006 nan 8.240 nan 0.000 0.500 179 A N 1.456 124.398 122.820 0.204 0.000 1.883 179 A HA -0.094 4.228 4.320 0.003 0.000 0.217 179 A C 1.962 179.645 177.584 0.165 0.000 1.186 179 A CA 1.846 53.993 52.037 0.183 0.000 0.624 179 A CB -1.080 17.998 19.000 0.130 0.000 0.822 179 A HN 0.901 nan 8.150 nan 0.000 0.444 180 D N -0.834 119.630 120.400 0.107 0.000 2.117 180 D HA -0.152 4.490 4.640 0.003 0.000 0.197 180 D C 1.906 178.237 176.300 0.050 0.000 0.987 180 D CA 1.633 55.671 54.000 0.064 0.000 0.829 180 D CB -0.366 40.459 40.800 0.041 0.000 0.961 180 D HN 0.763 nan 8.370 nan 0.000 0.460 181 E N -0.549 119.693 120.200 0.071 0.000 2.106 181 E HA -0.166 4.186 4.350 0.003 0.000 0.192 181 E C 1.949 178.557 176.600 0.012 0.000 0.984 181 E CA 0.562 56.987 56.400 0.042 0.000 0.806 181 E CB -0.279 29.461 29.700 0.065 0.000 0.750 181 E HN 0.236 nan 8.360 nan 0.000 0.458 182 F N 0.794 120.686 119.950 -0.097 0.000 2.084 182 F HA -0.088 4.441 4.527 0.003 0.000 0.296 182 F C 1.910 177.574 175.800 -0.225 0.000 1.111 182 F CA 1.596 59.450 58.000 -0.244 0.000 1.224 182 F CB -0.091 38.550 39.000 -0.598 0.000 0.991 182 F HN 0.015 nan 8.300 nan 0.000 0.471 183 I N 0.295 120.898 120.570 0.054 0.000 2.208 183 I HA -0.371 3.801 4.170 0.003 0.000 0.245 183 I C 2.700 178.733 176.117 -0.139 0.000 1.097 183 I CA 1.260 62.517 61.300 -0.072 0.000 1.363 183 I CB -1.016 36.946 38.000 -0.063 0.000 1.051 183 I HN 0.248 nan 8.210 nan 0.000 0.413 184 A N 0.845 123.598 122.820 -0.111 0.000 1.892 184 A HA -0.260 4.062 4.320 0.003 0.000 0.218 184 A C 2.562 180.033 177.584 -0.187 0.000 1.188 184 A CA 2.286 54.250 52.037 -0.122 0.000 0.631 184 A CB -1.037 17.913 19.000 -0.084 0.000 0.822 184 A HN 0.458 nan 8.150 nan 0.000 0.447 185 A N -0.396 122.266 122.820 -0.263 0.000 1.902 185 A HA 0.145 4.467 4.320 0.003 0.000 0.217 185 A C 2.504 179.836 177.584 -0.419 0.000 1.181 185 A CA 2.211 54.032 52.037 -0.360 0.000 0.623 185 A CB -1.002 17.721 19.000 -0.462 0.000 0.818 185 A HN 1.138 nan 8.150 nan 0.000 0.443 186 A N -0.238 122.302 122.820 -0.468 0.000 1.930 186 A HA -0.140 4.182 4.320 0.003 0.000 0.217 186 A C 2.087 179.534 177.584 -0.227 0.000 1.175 186 A CA 1.786 53.605 52.037 -0.364 0.000 0.627 186 A CB -0.397 18.427 19.000 -0.293 0.000 0.815 186 A HN 0.552 nan 8.150 nan 0.000 0.443 187 K N -0.827 119.459 120.400 -0.191 0.000 2.057 187 K HA -0.094 4.228 4.320 0.003 0.000 0.207 187 K C 2.096 178.602 176.600 -0.156 0.000 1.049 187 K CA 1.747 57.947 56.287 -0.144 0.000 0.931 187 K CB -0.403 32.028 32.500 -0.115 0.000 0.714 187 K HN 0.450 nan 8.250 nan 0.000 0.440 188 T N 1.025 115.473 114.554 -0.177 0.000 2.684 188 T HA -0.181 4.171 4.350 0.003 0.000 0.267 188 T C 1.989 176.571 174.700 -0.197 0.000 1.036 188 T CA 1.498 63.494 62.100 -0.173 0.000 1.148 188 T CB -0.314 68.449 68.868 -0.176 0.000 0.863 188 T HN 0.351 nan 8.240 nan 0.000 0.436 189 A N 1.504 124.176 122.820 -0.248 0.000 1.883 189 A HA 0.087 4.409 4.320 0.003 0.000 0.217 189 A C 2.662 180.081 177.584 -0.274 0.000 1.186 189 A CA 2.000 53.878 52.037 -0.264 0.000 0.624 189 A CB -1.201 17.617 19.000 -0.303 0.000 0.822 189 A HN 0.518 nan 8.150 nan 0.000 0.444 190 A N -0.241 122.417 122.820 -0.270 0.000 1.940 190 A HA 0.124 4.446 4.320 0.003 0.000 0.219 190 A C 2.431 179.873 177.584 -0.237 0.000 1.176 190 A CA 2.119 53.970 52.037 -0.311 0.000 0.631 190 A CB -0.921 17.972 19.000 -0.178 0.000 0.814 190 A HN 1.143 nan 8.150 nan 0.000 0.446 191 A N -0.794 121.923 122.820 -0.172 0.000 2.066 191 A HA 0.349 4.671 4.320 0.003 0.000 0.218 191 A C 1.999 179.506 177.584 -0.128 0.000 1.157 191 A CA 1.445 53.406 52.037 -0.128 0.000 0.670 191 A CB -0.515 18.422 19.000 -0.105 0.000 0.804 191 A HN 1.077 nan 8.150 nan 0.000 0.453 192 A N -1.547 121.180 122.820 -0.155 0.000 2.415 192 A HA 0.458 4.779 4.320 0.003 0.000 0.248 192 A C 1.562 179.052 177.584 -0.157 0.000 1.299 192 A CA 0.865 52.820 52.037 -0.136 0.000 0.899 192 A CB -0.994 17.928 19.000 -0.129 0.000 0.997 192 A HN 1.737 nan 8.150 nan 0.000 0.506 193 G N -0.278 108.396 108.800 -0.210 0.000 2.153 193 G HA2 -0.239 3.723 3.960 0.003 0.000 0.252 193 G HA3 -0.239 3.723 3.960 0.003 0.000 0.252 193 G C 0.078 174.763 174.900 -0.358 0.000 0.994 193 G CA 0.661 45.611 45.100 -0.249 0.000 0.698 193 G HN 0.418 nan 8.290 nan 0.000 0.521 194 K N -0.675 119.478 120.400 -0.411 0.000 2.221 194 K HA 0.701 5.023 4.320 0.003 0.000 0.243 194 K C -0.844 175.445 176.600 -0.519 0.000 0.968 194 K CA -0.803 55.283 56.287 -0.336 0.000 0.846 194 K CB 1.411 33.805 32.500 -0.176 0.000 1.141 194 K HN 0.176 nan 8.250 nan 0.000 0.434 195 Y N 0.919 121.236 120.300 0.029 0.000 2.338 195 Y HA 0.308 4.860 4.550 0.003 0.000 0.333 195 Y C 1.185 177.167 175.900 0.137 0.000 0.968 195 Y CA -0.823 57.313 58.100 0.061 0.000 1.123 195 Y CB 1.073 39.587 38.460 0.090 0.000 1.165 195 Y HN 0.487 nan 8.280 nan 0.000 0.452 196 I N -0.320 120.394 120.570 0.240 0.000 3.875 196 I HA 0.384 4.556 4.170 0.003 0.000 0.329 196 I C -0.156 176.341 176.117 0.633 0.000 1.295 196 I CA 0.259 61.776 61.300 0.362 0.000 1.129 196 I CB 0.391 38.403 38.000 0.020 0.000 1.008 196 I HN 0.489 nan 8.210 nan 0.000 0.413 197 M N 1.775 121.694 119.600 0.531 0.000 2.520 197 M HA 0.537 5.019 4.480 0.003 0.000 0.283 197 M C -1.136 175.432 176.300 0.447 0.000 1.237 197 M CA -0.561 55.081 55.300 0.569 0.000 0.885 197 M CB 2.244 35.162 32.600 0.529 0.000 1.727 197 M HN 0.201 nan 8.290 nan 0.000 0.468 198 S N 2.195 118.177 115.700 0.471 0.000 2.532 198 S HA 0.714 5.186 4.470 0.003 0.000 0.301 198 S C -1.445 173.440 174.600 0.474 0.000 1.083 198 S CA -0.624 57.811 58.200 0.392 0.000 1.025 198 S CB 1.391 64.853 63.200 0.436 0.000 1.056 198 S HN 0.725 nan 8.310 nan 0.000 0.494 199 Y N 1.761 122.189 120.300 0.212 0.000 2.331 199 Y HA 0.436 4.988 4.550 0.003 0.000 0.338 199 Y C -0.366 175.540 175.900 0.010 0.000 0.976 199 Y CA -0.527 57.622 58.100 0.081 0.000 1.137 199 Y CB 1.304 39.805 38.460 0.068 0.000 1.172 199 Y HN 0.778 nan 8.280 nan 0.000 0.478 200 Q N 8.996 128.545 119.800 -0.417 0.000 2.508 200 Q HA 0.240 4.582 4.340 0.003 0.000 0.247 200 Q C -2.026 173.653 176.000 -0.535 0.000 1.047 200 Q CA -2.002 53.580 55.803 -0.369 0.000 0.783 200 Q CB 1.518 30.064 28.738 -0.319 0.000 1.172 200 Q HN 0.549 nan 8.270 nan 0.000 0.515 201 P HA -0.170 nan 4.420 nan 0.000 0.221 201 P C 0.470 177.630 177.300 -0.233 0.000 1.150 201 P CA 1.154 63.997 63.100 -0.428 0.000 0.800 201 P CB 0.317 31.893 31.700 -0.207 0.000 0.787 202 D N -0.562 119.738 120.400 -0.167 0.000 2.363 202 D HA -0.103 4.539 4.640 0.003 0.000 0.220 202 D C 1.181 177.465 176.300 -0.026 0.000 0.994 202 D CA 0.713 54.676 54.000 -0.062 0.000 0.890 202 D CB -0.454 40.347 40.800 0.002 0.000 0.906 202 D HN 0.132 nan 8.370 nan 0.000 0.530 203 E N -0.421 119.711 120.200 -0.114 0.000 2.583 203 E HA 0.301 4.653 4.350 0.003 0.000 0.213 203 E C 1.521 178.066 176.600 -0.092 0.000 0.989 203 E CA 0.067 56.437 56.400 -0.050 0.000 0.991 203 E CB 0.935 30.583 29.700 -0.086 0.000 1.040 203 E HN 0.298 nan 8.360 nan 0.000 0.481 204 A N 0.796 123.520 122.820 -0.161 0.000 1.940 204 A HA -0.108 4.214 4.320 0.003 0.000 0.219 204 A C 2.285 179.846 177.584 -0.038 0.000 1.176 204 A CA 1.907 53.845 52.037 -0.165 0.000 0.631 204 A CB -0.888 17.979 19.000 -0.221 0.000 0.814 204 A HN 0.307 nan 8.150 nan 0.000 0.446 205 G N -0.328 108.469 108.800 -0.005 0.000 2.442 205 G HA2 -0.264 3.697 3.960 0.003 0.000 0.219 205 G HA3 -0.264 3.697 3.960 0.003 0.000 0.219 205 G C 1.403 176.422 174.900 0.198 0.000 1.141 205 G CA 1.229 46.371 45.100 0.070 0.000 0.763 205 G HN 0.572 nan 8.290 nan 0.000 0.554 206 N N -0.570 118.211 118.700 0.134 0.000 2.436 206 N HA 0.093 4.835 4.740 0.003 0.000 0.178 206 N C 2.032 177.575 175.510 0.055 0.000 1.026 206 N CA 0.689 53.826 53.050 0.144 0.000 0.880 206 N CB -0.234 38.349 38.487 0.159 0.000 1.061 206 N HN 0.369 nan 8.380 nan 0.000 0.434 207 M N 0.177 119.782 119.600 0.008 0.000 2.325 207 M HA 0.175 4.657 4.480 0.003 0.000 0.265 207 M C 1.524 177.778 176.300 -0.076 0.000 1.094 207 M CA 1.030 56.295 55.300 -0.059 0.000 1.161 207 M CB 0.247 32.793 32.600 -0.089 0.000 1.358 207 M HN -0.081 nan 8.290 nan 0.000 0.446 208 I N 0.363 120.915 120.570 -0.030 0.000 2.584 208 I HA -0.179 3.993 4.170 0.003 0.000 0.255 208 I C 2.501 178.706 176.117 0.146 0.000 1.145 208 I CA 1.042 62.382 61.300 0.067 0.000 1.462 208 I CB -0.158 37.872 38.000 0.050 0.000 1.102 208 I HN 0.450 nan 8.210 nan 0.000 0.433 209 S N 0.856 116.594 115.700 0.064 0.000 2.382 209 S HA -0.133 4.339 4.470 0.003 0.000 0.228 209 S C 2.145 176.391 174.600 -0.590 0.000 1.027 209 S CA 1.241 59.279 58.200 -0.270 0.000 0.991 209 S CB -1.223 61.860 63.200 -0.196 0.000 0.823 209 S HN 0.461 nan 8.310 nan 0.000 0.469 210 G N 1.753 110.323 108.800 -0.382 0.000 2.402 210 G HA2 0.025 3.987 3.960 0.003 0.000 0.216 210 G HA3 0.025 3.987 3.960 0.003 0.000 0.216 210 G C 1.476 176.177 174.900 -0.330 0.000 1.162 210 G CA 0.818 45.678 45.100 -0.399 0.000 0.777 210 G HN 0.501 nan 8.290 nan 0.000 0.539 211 L N 0.660 121.716 121.223 -0.277 0.000 2.027 211 L HA -0.002 4.339 4.340 0.003 0.000 0.206 211 L C 3.405 180.186 176.870 -0.148 0.000 1.074 211 L CA 1.063 55.696 54.840 -0.346 0.000 0.745 211 L CB -0.417 41.279 42.059 -0.605 0.000 0.898 211 L HN 0.284 nan 8.230 nan 0.000 0.433 212 A N 0.241 123.054 122.820 -0.012 0.000 1.902 212 A HA -0.120 4.202 4.320 0.003 0.000 0.217 212 A C 2.311 179.890 177.584 -0.008 0.000 1.181 212 A CA 1.724 53.815 52.037 0.090 0.000 0.623 212 A CB -1.200 17.999 19.000 0.332 0.000 0.818 212 A HN 0.451 nan 8.150 nan 0.000 0.443 213 G N -1.088 107.555 108.800 -0.261 0.000 2.650 213 G HA2 0.190 4.152 3.960 0.003 0.000 0.214 213 G HA3 0.190 4.152 3.960 0.003 0.000 0.214 213 G C 1.477 176.334 174.900 -0.070 0.000 1.136 213 G CA 0.986 45.947 45.100 -0.231 0.000 0.789 213 G HN 0.737 nan 8.290 nan 0.000 0.536 214 A N 1.228 123.983 122.820 -0.108 0.000 2.024 214 A HA -0.030 4.292 4.320 0.003 0.000 0.220 214 A C 2.467 180.042 177.584 -0.016 0.000 1.164 214 A CA 2.254 54.252 52.037 -0.065 0.000 0.643 214 A CB -0.332 18.622 19.000 -0.078 0.000 0.806 214 A HN 0.736 nan 8.150 nan 0.000 0.451 215 S N -2.432 113.274 115.700 0.009 0.000 2.554 215 S HA 0.517 4.989 4.470 0.003 0.000 0.226 215 S C 0.553 175.175 174.600 0.036 0.000 0.980 215 S CA 0.410 58.623 58.200 0.021 0.000 0.939 215 S CB -0.010 63.206 63.200 0.027 0.000 0.832 215 S HN 1.721 nan 8.310 nan 0.000 0.486 216 G N -0.453 108.379 108.800 0.052 0.000 2.343 216 G HA2 0.428 4.390 3.960 0.003 0.000 0.298 216 G HA3 0.428 4.390 3.960 0.003 0.000 0.298 216 G C -0.242 174.699 174.900 0.068 0.000 1.644 216 G CA -0.468 44.661 45.100 0.048 0.000 0.958 216 G HN 0.571 nan 8.290 nan 0.000 0.702 217 G N -0.891 107.870 108.800 -0.064 0.000 2.606 217 G HA2 0.409 4.371 3.960 0.003 0.000 0.252 217 G HA3 0.409 4.371 3.960 0.003 0.000 0.252 217 G C 0.482 175.332 174.900 -0.084 0.000 1.206 217 G CA -0.085 44.812 45.100 -0.339 0.000 0.861 217 G HN 0.552 nan 8.290 nan 0.000 0.561 218 W N -0.737 120.190 121.300 -0.621 0.000 2.907 218 W HA 0.321 4.983 4.660 0.004 0.000 0.271 218 W C -0.341 175.743 176.519 -0.726 0.000 1.253 218 W CA -0.609 56.360 57.345 -0.628 0.000 1.501 218 W CB -0.234 28.733 29.460 -0.822 0.000 1.047 218 W HN 0.335 nan 8.180 nan 0.000 0.610 219 Y N 1.287 121.615 120.300 0.047 0.000 2.391 219 Y HA 0.452 5.004 4.550 0.003 0.000 0.341 219 Y C 0.066 176.058 175.900 0.154 0.000 0.965 219 Y CA -1.753 56.455 58.100 0.181 0.000 1.067 219 Y CB 1.182 39.764 38.460 0.204 0.000 1.199 219 Y HN -0.239 nan 8.280 nan 0.000 0.450 220 K N 0.168 120.772 120.400 0.341 0.000 2.508 220 K HA 0.796 5.118 4.320 0.003 0.000 0.260 220 K C -1.846 174.662 176.600 -0.153 0.000 0.949 220 K CA -1.121 55.205 56.287 0.064 0.000 0.834 220 K CB 2.087 34.576 32.500 -0.018 0.000 1.365 220 K HN 0.296 nan 8.250 nan 0.000 0.437 221 V N 2.203 121.799 119.914 -0.529 0.000 2.455 221 V HA 0.168 4.290 4.120 0.003 0.000 0.273 221 V C -0.143 175.780 176.094 -0.285 0.000 1.045 221 V CA -0.226 61.700 62.300 -0.623 0.000 0.976 221 V CB 0.590 31.944 31.823 -0.782 0.000 0.993 221 V HN 0.634 nan 8.190 nan 0.000 0.475 222 K N 4.196 124.482 120.400 -0.190 0.000 2.414 222 K HA 0.507 4.829 4.320 0.003 0.000 0.251 222 K C 0.965 177.508 176.600 -0.096 0.000 1.037 222 K CA 0.441 56.662 56.287 -0.109 0.000 0.980 222 K CB 1.087 33.556 32.500 -0.052 0.000 1.280 222 K HN 0.972 nan 8.250 nan 0.000 0.451 223 G N 3.430 112.168 108.800 -0.103 0.000 2.675 223 G HA2 -0.418 3.544 3.960 0.003 0.000 0.312 223 G HA3 -0.418 3.544 3.960 0.003 0.000 0.312 223 G C 0.520 175.371 174.900 -0.082 0.000 1.186 223 G CA 0.720 45.774 45.100 -0.077 0.000 0.965 223 G HN 0.724 nan 8.290 nan 0.000 0.548 224 D N 0.876 121.247 120.400 -0.049 0.000 2.340 224 D HA 0.388 5.030 4.640 0.003 0.000 0.220 224 D C 0.925 177.217 176.300 -0.014 0.000 1.039 224 D CA 1.119 55.104 54.000 -0.025 0.000 0.866 224 D CB 0.321 41.120 40.800 -0.001 0.000 0.913 224 D HN 0.545 nan 8.370 nan 0.000 0.523 225 S N -0.815 114.860 115.700 -0.041 0.000 2.533 225 S HA 0.339 4.811 4.470 0.003 0.000 0.271 225 S C -1.233 173.359 174.600 -0.014 0.000 1.143 225 S CA -1.035 57.179 58.200 0.024 0.000 0.891 225 S CB 0.894 64.133 63.200 0.064 0.000 1.105 225 S HN 0.131 nan 8.310 nan 0.000 0.468 226 W N 1.577 122.900 121.300 0.038 0.000 2.158 226 W HA 0.468 5.129 4.660 0.002 0.000 0.339 226 W C -0.249 176.306 176.519 0.059 0.000 1.294 226 W CA -0.186 57.191 57.345 0.052 0.000 1.231 226 W CB 0.463 29.959 29.460 0.060 0.000 1.143 226 W HN 0.287 nan 8.180 nan 0.000 0.571 227 V N 4.280 124.386 119.914 0.320 0.000 2.444 227 V HA 0.348 4.470 4.120 0.003 0.000 0.294 227 V C -0.463 175.790 176.094 0.265 0.000 1.022 227 V CA -1.065 61.363 62.300 0.213 0.000 0.850 227 V CB 1.277 33.166 31.823 0.111 0.000 0.992 227 V HN 0.249 nan 8.190 nan 0.000 0.426 228 V N 4.393 124.436 119.914 0.215 0.000 2.398 228 V HA 0.573 4.695 4.120 0.003 0.000 0.286 228 V C -0.232 175.885 176.094 0.039 0.000 1.026 228 V CA -0.491 61.921 62.300 0.187 0.000 0.868 228 V CB 1.768 33.727 31.823 0.227 0.000 0.982 228 V HN 0.891 nan 8.190 nan 0.000 0.443 229 N N 2.431 121.094 118.700 -0.061 0.000 2.594 229 N HA 0.189 4.931 4.740 0.003 0.000 0.280 229 N C 0.373 175.673 175.510 -0.350 0.000 1.156 229 N CA 0.063 53.032 53.050 -0.136 0.000 0.831 229 N CB 1.919 40.365 38.487 -0.067 0.000 1.379 229 N HN 0.685 nan 8.380 nan 0.000 0.536 230 T N -0.796 113.418 114.554 -0.567 0.000 3.144 230 T HA 0.223 4.575 4.350 0.003 0.000 0.249 230 T C 0.048 174.245 174.700 -0.838 0.000 1.089 230 T CA 0.242 61.551 62.100 -1.320 0.000 0.989 230 T CB -0.185 67.916 68.868 -1.277 0.000 0.992 230 T HN 0.458 nan 8.240 nan 0.000 0.540 231 E N 2.776 122.736 120.200 -0.400 0.000 3.351 231 E HA 0.196 4.548 4.350 0.003 0.000 0.220 231 E C 0.125 176.634 176.600 -0.152 0.000 1.150 231 E CA -0.456 55.808 56.400 -0.226 0.000 1.359 231 E CB 0.526 30.158 29.700 -0.114 0.000 1.365 231 E HN 0.608 nan 8.360 nan 0.000 0.434 232 T N -2.418 112.056 114.554 -0.133 0.000 2.754 232 T HA 0.055 4.407 4.350 0.003 0.000 0.286 232 T C 0.964 175.638 174.700 -0.044 0.000 0.997 232 T CA -0.657 61.424 62.100 -0.032 0.000 0.982 232 T CB 1.058 69.979 68.868 0.089 0.000 1.027 232 T HN -0.089 nan 8.240 nan 0.000 0.529 233 D N 0.985 121.380 120.400 -0.010 0.000 2.158 233 D HA -0.046 4.596 4.640 0.003 0.000 0.197 233 D C 2.284 178.580 176.300 -0.007 0.000 0.995 233 D CA 1.695 55.690 54.000 -0.008 0.000 0.846 233 D CB -0.979 39.825 40.800 0.006 0.000 0.941 233 D HN 0.800 nan 8.370 nan 0.000 0.456 234 G N 0.177 108.987 108.800 0.017 0.000 2.418 234 G HA2 -0.234 3.728 3.960 0.003 0.000 0.217 234 G HA3 -0.234 3.728 3.960 0.003 0.000 0.217 234 G C 1.901 176.780 174.900 -0.034 0.000 1.158 234 G CA 0.991 46.114 45.100 0.039 0.000 0.771 234 G HN 0.237 nan 8.290 nan 0.000 0.545 235 S N 0.503 116.096 115.700 -0.179 0.000 2.359 235 S HA -0.095 4.376 4.470 0.003 0.000 0.224 235 S C 2.298 176.518 174.600 -0.633 0.000 1.035 235 S CA 1.550 59.264 58.200 -0.809 0.000 1.018 235 S CB -0.204 62.408 63.200 -0.981 0.000 0.876 235 S HN 0.448 nan 8.310 nan 0.000 0.448 236 K N 1.353 121.597 120.400 -0.260 0.000 2.057 236 K HA -0.041 4.281 4.320 0.003 0.000 0.207 236 K C 2.421 179.044 176.600 0.037 0.000 1.049 236 K CA 1.255 57.505 56.287 -0.063 0.000 0.931 236 K CB -0.351 32.133 32.500 -0.025 0.000 0.714 236 K HN 0.333 nan 8.250 nan 0.000 0.440 237 A N 1.064 123.909 122.820 0.042 0.000 1.877 237 A HA -0.163 4.159 4.320 0.003 0.000 0.216 237 A C 2.275 179.982 177.584 0.204 0.000 1.186 237 A CA 2.087 54.183 52.037 0.098 0.000 0.620 237 A CB -1.039 18.002 19.000 0.068 0.000 0.822 237 A HN 0.260 nan 8.150 nan 0.000 0.443 238 T N 0.357 115.069 114.554 0.264 0.000 2.708 238 T HA -0.050 4.302 4.350 0.003 0.000 0.266 238 T C 2.231 177.329 174.700 0.663 0.000 1.037 238 T CA 1.700 64.125 62.100 0.543 0.000 1.146 238 T CB -0.503 68.703 68.868 0.564 0.000 0.865 238 T HN 0.609 nan 8.240 nan 0.000 0.435 239 A N 1.624 124.779 122.820 0.557 0.000 1.883 239 A HA -0.183 4.139 4.320 0.003 0.000 0.217 239 A C 2.135 179.952 177.584 0.389 0.000 1.186 239 A CA 2.186 54.570 52.037 0.579 0.000 0.624 239 A CB -0.923 18.393 19.000 0.526 0.000 0.822 239 A HN 0.513 nan 8.150 nan 0.000 0.444 240 D N -1.496 119.073 120.400 0.281 0.000 2.117 240 D HA -0.171 4.471 4.640 0.003 0.000 0.197 240 D C 1.647 178.063 176.300 0.192 0.000 0.987 240 D CA 1.434 55.549 54.000 0.191 0.000 0.829 240 D CB -0.296 40.588 40.800 0.140 0.000 0.961 240 D HN 0.357 nan 8.370 nan 0.000 0.460 241 F N -0.034 119.952 119.950 0.060 0.000 2.046 241 F HA -0.229 4.300 4.527 0.003 0.000 0.297 241 F C 1.920 177.682 175.800 -0.063 0.000 1.123 241 F CA 1.699 59.648 58.000 -0.084 0.000 1.199 241 F CB -0.763 38.086 39.000 -0.251 0.000 0.972 241 F HN 0.042 nan 8.300 nan 0.000 0.474 242 Y N -0.307 120.106 120.300 0.187 0.000 2.293 242 Y HA -0.211 4.340 4.550 0.003 0.000 0.291 242 Y C 2.618 178.462 175.900 -0.093 0.000 1.137 242 Y CA 1.274 59.397 58.100 0.039 0.000 1.202 242 Y CB -0.653 37.989 38.460 0.304 0.000 0.990 242 Y HN 0.173 nan 8.280 nan 0.000 0.537 243 Q N 0.659 120.534 119.800 0.126 0.000 2.061 243 Q HA -0.237 4.105 4.340 0.003 0.000 0.204 243 Q C 2.062 178.044 176.000 -0.030 0.000 0.984 243 Q CA 1.969 57.791 55.803 0.031 0.000 0.846 243 Q CB -0.220 28.563 28.738 0.076 0.000 0.902 243 Q HN 0.476 nan 8.270 nan 0.000 0.421 244 Q N -0.511 119.260 119.800 -0.048 0.000 2.084 244 Q HA -0.149 4.193 4.340 0.003 0.000 0.202 244 Q C 2.199 178.126 176.000 -0.123 0.000 0.978 244 Q CA 1.476 57.231 55.803 -0.080 0.000 0.844 244 Q CB -0.160 28.528 28.738 -0.083 0.000 0.898 244 Q HN 0.411 nan 8.270 nan 0.000 0.426 245 L N 0.299 121.400 121.223 -0.203 0.000 2.012 245 L HA -0.240 4.102 4.340 0.003 0.000 0.210 245 L C 2.388 179.208 176.870 -0.083 0.000 1.073 245 L CA 1.117 55.852 54.840 -0.175 0.000 0.748 245 L CB -0.509 41.395 42.059 -0.259 0.000 0.891 245 L HN 0.263 nan 8.230 nan 0.000 0.431 246 L N -0.550 120.615 121.223 -0.097 0.000 2.017 246 L HA -0.229 4.112 4.340 0.003 0.000 0.208 246 L C 2.278 179.111 176.870 -0.063 0.000 1.073 246 L CA 1.126 55.903 54.840 -0.105 0.000 0.745 246 L CB -0.682 41.250 42.059 -0.212 0.000 0.894 246 L HN 0.290 nan 8.230 nan 0.000 0.432 247 D N 0.351 120.716 120.400 -0.057 0.000 2.178 247 D HA -0.145 4.497 4.640 0.003 0.000 0.201 247 D C 1.950 178.232 176.300 -0.030 0.000 0.980 247 D CA 1.467 55.445 54.000 -0.037 0.000 0.842 247 D CB 0.022 40.803 40.800 -0.031 0.000 0.948 247 D HN 0.321 nan 8.370 nan 0.000 0.472 248 A N -0.081 122.717 122.820 -0.036 0.000 2.251 248 A HA 0.086 4.408 4.320 0.003 0.000 0.209 248 A C 0.603 178.183 177.584 -0.006 0.000 1.187 248 A CA 0.002 52.021 52.037 -0.030 0.000 0.823 248 A CB -0.060 18.910 19.000 -0.050 0.000 0.846 248 A HN 0.006 nan 8.150 nan 0.000 0.486 249 K N -2.186 118.222 120.400 0.013 0.000 3.096 249 K HA -0.223 4.099 4.320 0.003 0.000 0.266 249 K C 0.461 177.148 176.600 0.145 0.000 1.043 249 K CA 0.870 57.198 56.287 0.069 0.000 0.758 249 K CB -2.029 30.509 32.500 0.062 0.000 1.260 249 K HN 0.715 nan 8.250 nan 0.000 0.481 250 A N -1.038 121.850 122.820 0.112 0.000 2.538 250 A HA 0.685 5.007 4.320 0.003 0.000 0.269 250 A C 0.285 178.025 177.584 0.260 0.000 1.231 250 A CA 0.449 52.572 52.037 0.144 0.000 0.948 250 A CB 0.610 19.607 19.000 -0.006 0.000 1.110 250 A HN 0.437 nan 8.150 nan 0.000 0.529 251 A N 0.069 123.026 122.820 0.228 0.000 2.414 251 A HA 0.665 4.987 4.320 0.003 0.000 0.306 251 A C 0.284 177.825 177.584 -0.073 0.000 1.054 251 A CA 0.072 52.223 52.037 0.191 0.000 0.724 251 A CB 0.359 19.492 19.000 0.221 0.000 1.267 251 A HN 0.719 nan 8.150 nan 0.000 0.418 252 T N -0.716 113.651 114.554 -0.311 0.000 2.855 252 T HA 0.381 4.733 4.350 0.003 0.000 0.314 252 T C 0.840 175.517 174.700 -0.038 0.000 1.077 252 T CA 0.727 62.577 62.100 -0.416 0.000 1.095 252 T CB 0.572 69.203 68.868 -0.396 0.000 0.987 252 T HN 1.400 nan 8.240 nan 0.000 0.546 253 T N -2.186 112.359 114.554 -0.015 0.000 3.170 253 T HA 0.246 4.598 4.350 0.003 0.000 0.288 253 T C 0.020 174.775 174.700 0.093 0.000 0.992 253 T CA -0.753 61.421 62.100 0.123 0.000 0.909 253 T CB -0.806 68.132 68.868 0.116 0.000 1.133 253 T HN 0.693 nan 8.240 nan 0.000 0.530 254 N N 3.599 122.341 118.700 0.070 0.000 2.454 254 N HA 0.291 5.033 4.740 0.003 0.000 0.260 254 N C -2.875 172.701 175.510 0.111 0.000 1.218 254 N CA -1.153 51.956 53.050 0.097 0.000 0.904 254 N CB 0.352 38.908 38.487 0.113 0.000 1.065 254 N HN 0.204 nan 8.380 nan 0.000 0.462 255 P HA 0.017 nan 4.420 nan 0.000 0.268 255 P C 0.366 177.551 177.300 -0.191 0.000 1.204 255 P CA -0.283 62.774 63.100 -0.073 0.000 0.768 255 P CB 0.787 32.469 31.700 -0.029 0.000 0.842 256 R N 3.528 123.690 120.500 -0.564 0.000 2.113 256 R HA -0.176 4.166 4.340 0.003 0.000 0.244 256 R C 0.988 176.618 176.300 -1.117 0.000 1.142 256 R CA 2.009 57.322 56.100 -1.313 0.000 0.953 256 R CB -1.147 28.129 30.300 -1.707 0.000 0.860 256 R HN 0.615 nan 8.270 nan 0.000 0.438 257 W N 0.251 121.452 121.300 -0.165 0.000 3.290 257 W HA 0.232 4.894 4.660 0.003 0.000 0.287 257 W C -0.163 176.348 176.519 -0.013 0.000 1.288 257 W CA -0.949 56.350 57.345 -0.077 0.000 1.725 257 W CB 0.215 29.641 29.460 -0.056 0.000 1.103 257 W HN -0.076 nan 8.180 nan 0.000 0.670 258 D N 0.493 120.960 120.400 0.111 0.000 2.264 258 D HA 0.088 4.730 4.640 0.003 0.000 0.249 258 D C -1.310 175.067 176.300 0.128 0.000 1.070 258 D CA -2.002 52.068 54.000 0.116 0.000 0.912 258 D CB 1.163 42.014 40.800 0.084 0.000 1.193 258 D HN -0.272 nan 8.370 nan 0.000 0.427 259 P HA -0.158 nan 4.420 nan 0.000 0.218 259 P C 1.128 178.479 177.300 0.084 0.000 1.146 259 P CA 1.175 64.329 63.100 0.089 0.000 0.813 259 P CB 0.121 31.859 31.700 0.062 0.000 0.778 260 S N -1.766 113.982 115.700 0.080 0.000 2.419 260 S HA -0.200 4.272 4.470 0.003 0.000 0.233 260 S C 1.840 176.475 174.600 0.059 0.000 1.016 260 S CA 0.744 58.979 58.200 0.058 0.000 0.974 260 S CB -1.690 61.539 63.200 0.049 0.000 0.786 260 S HN 0.103 nan 8.310 nan 0.000 0.492 261 F N 3.072 123.000 119.950 -0.036 0.000 2.098 261 F HA -0.044 4.485 4.527 0.003 0.000 0.294 261 F C 1.846 177.608 175.800 -0.063 0.000 1.107 261 F CA 1.826 59.790 58.000 -0.061 0.000 1.234 261 F CB -0.353 38.578 39.000 -0.115 0.000 1.002 261 F HN 0.069 nan 8.300 nan 0.000 0.472 262 D N 0.759 121.262 120.400 0.173 0.000 2.133 262 D HA -0.234 4.408 4.640 0.003 0.000 0.195 262 D C 2.339 178.610 176.300 -0.050 0.000 0.997 262 D CA 1.528 55.548 54.000 0.033 0.000 0.840 262 D CB -0.897 39.938 40.800 0.057 0.000 0.947 262 D HN 0.388 nan 8.370 nan 0.000 0.452 263 A N 0.908 123.717 122.820 -0.019 0.000 1.948 263 A HA -0.220 4.102 4.320 0.003 0.000 0.220 263 A C 2.326 179.884 177.584 -0.043 0.000 1.177 263 A CA 2.615 54.640 52.037 -0.019 0.000 0.636 263 A CB -0.776 18.225 19.000 0.002 0.000 0.815 263 A HN 0.358 nan 8.150 nan 0.000 0.449 264 S N -0.029 115.607 115.700 -0.107 0.000 2.399 264 S HA -0.108 4.364 4.470 0.003 0.000 0.231 264 S C 1.805 176.361 174.600 -0.073 0.000 1.022 264 S CA 1.441 59.574 58.200 -0.111 0.000 0.983 264 S CB -0.716 62.348 63.200 -0.226 0.000 0.803 264 S HN 0.522 nan 8.310 nan 0.000 0.480 265 I N 1.223 121.704 120.570 -0.148 0.000 2.277 265 I HA -0.037 4.135 4.170 0.003 0.000 0.243 265 I C 2.826 178.970 176.117 0.045 0.000 1.094 265 I CA 1.018 62.290 61.300 -0.047 0.000 1.393 265 I CB -0.304 37.506 38.000 -0.317 0.000 1.078 265 I HN 0.192 nan 8.210 nan 0.000 0.417 266 K N 1.031 121.427 120.400 -0.006 0.000 2.063 266 K HA -0.239 4.082 4.320 0.003 0.000 0.208 266 K C 1.486 178.114 176.600 0.047 0.000 1.048 266 K CA 2.104 58.408 56.287 0.029 0.000 0.928 266 K CB -0.259 32.247 32.500 0.010 0.000 0.713 266 K HN 0.449 nan 8.250 nan 0.000 0.442 267 D N -1.381 119.041 120.400 0.037 0.000 2.363 267 D HA -0.007 4.635 4.640 0.003 0.000 0.226 267 D C 0.965 177.298 176.300 0.056 0.000 1.020 267 D CA 0.869 54.894 54.000 0.042 0.000 0.892 267 D CB 0.076 40.897 40.800 0.035 0.000 0.900 267 D HN 0.323 nan 8.370 nan 0.000 0.531 268 G N -0.166 108.684 108.800 0.083 0.000 2.162 268 G HA2 -0.370 3.592 3.960 0.003 0.000 0.260 268 G HA3 -0.370 3.592 3.960 0.003 0.000 0.260 268 G C 1.218 176.177 174.900 0.098 0.000 0.976 268 G CA 0.952 46.108 45.100 0.093 0.000 0.655 268 G HN 0.651 nan 8.290 nan 0.000 0.533 269 S N -1.181 114.589 115.700 0.116 0.000 2.406 269 S HA 0.349 4.821 4.470 0.003 0.000 0.224 269 S C 1.108 175.860 174.600 0.254 0.000 1.030 269 S CA 0.891 59.184 58.200 0.156 0.000 0.958 269 S CB 0.201 63.524 63.200 0.206 0.000 0.811 269 S HN 1.050 nan 8.310 nan 0.000 0.489 270 L N 3.194 124.565 121.223 0.247 0.000 2.342 270 L HA 0.467 4.809 4.340 0.003 0.000 0.285 270 L C 0.317 177.456 176.870 0.448 0.000 1.095 270 L CA -0.324 54.700 54.840 0.305 0.000 0.843 270 L CB 0.307 42.434 42.059 0.113 0.000 1.201 270 L HN 0.502 nan 8.230 nan 0.000 0.445 271 I N 1.463 122.280 120.570 0.413 0.000 4.154 271 I HA 0.649 4.821 4.170 0.003 0.000 0.334 271 I C 0.545 176.971 176.117 0.515 0.000 1.371 271 I CA -0.103 61.388 61.300 0.320 0.000 1.110 271 I CB 0.351 38.448 38.000 0.162 0.000 1.085 271 I HN 0.561 nan 8.210 nan 0.000 0.398 272 G N 0.055 109.226 108.800 0.619 0.000 2.755 272 G HA2 0.557 4.519 3.960 0.003 0.000 0.297 272 G HA3 0.557 4.519 3.960 0.003 0.000 0.297 272 G C -1.420 173.788 174.900 0.513 0.000 1.441 272 G CA -0.254 45.185 45.100 0.565 0.000 0.964 272 G HN 0.039 nan 8.290 nan 0.000 0.540 273 T N -0.275 114.451 114.554 0.286 0.000 2.893 273 T HA 0.443 4.795 4.350 0.003 0.000 0.337 273 T C -0.485 174.424 174.700 0.349 0.000 1.587 273 T CA -0.321 62.043 62.100 0.440 0.000 1.066 273 T CB 1.514 70.636 68.868 0.423 0.000 1.414 273 T HN 0.826 nan 8.240 nan 0.000 0.488 274 V N 2.846 123.069 119.914 0.515 0.000 2.763 274 V HA 0.598 4.720 4.120 0.003 0.000 0.306 274 V C 0.815 176.852 176.094 -0.095 0.000 1.059 274 V CA 0.689 63.175 62.300 0.310 0.000 1.138 274 V CB 0.696 32.717 31.823 0.329 0.000 0.940 274 V HN 1.171 nan 8.190 nan 0.000 0.489 275 A N 3.670 126.258 122.820 -0.387 0.000 2.574 275 A HA 0.840 5.162 4.320 0.003 0.000 0.297 275 A C -0.282 176.897 177.584 -0.676 0.000 1.062 275 A CA -0.195 51.422 52.037 -0.701 0.000 0.686 275 A CB 1.365 19.461 19.000 -1.506 0.000 1.285 275 A HN 1.448 nan 8.150 nan 0.000 0.403 276 A N 0.631 122.991 122.820 -0.766 0.000 2.445 276 A HA 0.556 4.878 4.320 0.003 0.000 0.242 276 A C 1.474 178.466 177.584 -0.986 0.000 1.075 276 A CA 0.419 51.905 52.037 -0.917 0.000 0.777 276 A CB -0.030 18.121 19.000 -1.415 0.000 1.013 276 A HN 2.277 nan 8.150 nan 0.000 0.493 277 A N 1.955 124.281 122.820 -0.822 0.000 1.940 277 A HA -0.122 4.200 4.320 0.003 0.000 0.219 277 A C 1.764 178.887 177.584 -0.767 0.000 1.176 277 A CA 1.658 53.082 52.037 -1.020 0.000 0.631 277 A CB -0.785 17.443 19.000 -1.288 0.000 0.814 277 A HN 1.175 nan 8.150 nan 0.000 0.446 278 W N -0.035 121.098 121.300 -0.278 0.000 2.611 278 W HA -0.016 4.646 4.660 0.003 0.000 0.251 278 W C 0.835 177.338 176.519 -0.027 0.000 1.265 278 W CA 0.727 58.008 57.345 -0.106 0.000 1.295 278 W CB -0.709 28.727 29.460 -0.040 0.000 1.129 278 W HN 0.458 nan 8.180 nan 0.000 0.630 279 E N 1.144 121.210 120.200 -0.223 0.000 2.338 279 E HA -0.078 4.274 4.350 0.003 0.000 0.197 279 E C 2.509 179.224 176.600 0.193 0.000 1.007 279 E CA 0.809 57.223 56.400 0.023 0.000 0.849 279 E CB -0.082 29.485 29.700 -0.221 0.000 0.774 279 E HN 0.285 nan 8.360 nan 0.000 0.506 280 A N 2.704 125.577 122.820 0.089 0.000 1.869 280 A HA -0.187 4.135 4.320 0.003 0.000 0.218 280 A C -0.033 177.383 177.584 -0.280 0.000 1.203 280 A CA 1.754 53.725 52.037 -0.109 0.000 0.638 280 A CB -1.617 17.107 19.000 -0.460 0.000 0.831 280 A HN 0.212 nan 8.150 nan 0.000 0.450 281 P HA -0.106 nan 4.420 nan 0.000 0.219 281 P C 1.626 178.888 177.300 -0.063 0.000 1.150 281 P CA 1.053 63.998 63.100 -0.258 0.000 0.814 281 P CB -0.253 31.451 31.700 0.007 0.000 0.787 282 L N -1.631 119.635 121.223 0.072 0.000 1.971 282 L HA -0.191 4.151 4.340 0.003 0.000 0.215 282 L C 2.789 179.722 176.870 0.104 0.000 1.072 282 L CA 1.736 56.665 54.840 0.147 0.000 0.758 282 L CB -1.489 40.751 42.059 0.301 0.000 0.889 282 L HN -0.116 nan 8.230 nan 0.000 0.433 283 F N 0.454 120.406 119.950 0.004 0.000 2.095 283 F HA -0.286 4.243 4.527 0.003 0.000 0.298 283 F C 2.640 178.272 175.800 -0.279 0.000 1.104 283 F CA 1.749 59.723 58.000 -0.044 0.000 1.232 283 F CB -0.174 38.880 39.000 0.090 0.000 0.987 283 F HN -0.068 nan 8.300 nan 0.000 0.475 284 M N -0.766 118.630 119.600 -0.340 0.000 2.108 284 M HA -0.253 4.229 4.480 0.003 0.000 0.261 284 M C 2.003 178.015 176.300 -0.479 0.000 1.066 284 M CA 2.301 57.083 55.300 -0.864 0.000 1.107 284 M CB -0.681 31.349 32.600 -0.949 0.000 1.356 284 M HN 0.107 nan 8.290 nan 0.000 0.406 285 T N -0.326 114.080 114.554 -0.246 0.000 2.737 285 T HA -0.093 4.259 4.350 0.003 0.000 0.265 285 T C 1.942 176.580 174.700 -0.104 0.000 1.038 285 T CA 1.695 63.724 62.100 -0.118 0.000 1.144 285 T CB -0.215 68.631 68.868 -0.037 0.000 0.866 285 T HN 0.332 nan 8.240 nan 0.000 0.434 286 S N 1.698 117.324 115.700 -0.122 0.000 2.383 286 S HA -0.155 4.317 4.470 0.003 0.000 0.229 286 S C 2.464 176.962 174.600 -0.171 0.000 1.030 286 S CA 1.465 59.595 58.200 -0.117 0.000 1.002 286 S CB -0.474 62.657 63.200 -0.116 0.000 0.829 286 S HN 0.751 nan 8.310 nan 0.000 0.467 287 S N 0.784 116.327 115.700 -0.261 0.000 2.399 287 S HA 0.080 4.552 4.470 0.003 0.000 0.231 287 S C 1.780 176.374 174.600 -0.010 0.000 1.022 287 S CA 1.265 59.377 58.200 -0.148 0.000 0.983 287 S CB -0.846 62.320 63.200 -0.057 0.000 0.803 287 S HN 0.918 nan 8.310 nan 0.000 0.480 288 G N 0.464 109.258 108.800 -0.012 0.000 2.155 288 G HA2 0.063 4.025 3.960 0.003 0.000 0.257 288 G HA3 0.063 4.025 3.960 0.003 0.000 0.257 288 G C 1.208 176.155 174.900 0.080 0.000 0.983 288 G CA 0.632 45.749 45.100 0.028 0.000 0.676 288 G HN 1.907 nan 8.290 nan 0.000 0.528 289 G N -2.573 106.320 108.800 0.154 0.000 2.195 289 G HA2 -0.038 3.924 3.960 0.003 0.000 0.224 289 G HA3 -0.038 3.924 3.960 0.003 0.000 0.224 289 G C 0.381 175.426 174.900 0.241 0.000 0.990 289 G CA 0.561 45.810 45.100 0.248 0.000 0.639 289 G HN 1.605 nan 8.290 nan 0.000 0.514 290 T N 0.998 115.682 114.554 0.216 0.000 2.853 290 T HA 0.469 4.821 4.350 0.003 0.000 0.298 290 T C 1.612 176.488 174.700 0.293 0.000 0.978 290 T CA 1.635 63.849 62.100 0.189 0.000 1.152 290 T CB 0.973 69.941 68.868 0.167 0.000 0.914 290 T HN 1.926 nan 8.240 nan 0.000 0.539 291 G N 2.901 111.763 108.800 0.103 0.000 2.179 291 G HA2 -0.297 3.665 3.960 0.003 0.000 0.260 291 G HA3 -0.297 3.665 3.960 0.003 0.000 0.260 291 G C 0.488 175.228 174.900 -0.267 0.000 0.977 291 G CA 0.233 45.287 45.100 -0.076 0.000 0.641 291 G HN 0.992 nan 8.290 nan 0.000 0.533 292 S N 0.200 115.722 115.700 -0.297 0.000 2.626 292 S HA 0.432 4.904 4.470 0.003 0.000 0.303 292 S C 1.852 176.270 174.600 -0.302 0.000 1.256 292 S CA 1.995 59.897 58.200 -0.497 0.000 1.069 292 S CB 0.146 63.306 63.200 -0.066 0.000 0.807 292 S HN 2.281 nan 8.310 nan 0.000 0.500 293 G N 4.071 112.676 108.800 -0.326 0.000 2.195 293 G HA2 -0.207 3.755 3.960 0.003 0.000 0.246 293 G HA3 -0.207 3.755 3.960 0.003 0.000 0.246 293 G C 0.425 175.199 174.900 -0.210 0.000 0.984 293 G CA 0.535 45.526 45.100 -0.182 0.000 0.633 293 G HN 0.694 nan 8.290 nan 0.000 0.525 294 E N -1.423 118.580 120.200 -0.328 0.000 2.453 294 E HA 0.198 4.550 4.350 0.003 0.000 0.211 294 E C 0.571 176.882 176.600 -0.482 0.000 0.897 294 E CA -0.723 55.455 56.400 -0.370 0.000 1.063 294 E CB 0.415 29.869 29.700 -0.409 0.000 1.080 294 E HN 0.550 nan 8.360 nan 0.000 0.512 295 W N 2.187 123.192 121.300 -0.492 0.000 2.137 295 W HA 0.166 4.827 4.660 0.003 0.000 0.344 295 W C 0.719 177.082 176.519 -0.260 0.000 1.286 295 W CA 0.159 57.225 57.345 -0.465 0.000 1.240 295 W CB 0.585 29.625 29.460 -0.700 0.000 1.141 295 W HN -0.125 nan 8.180 nan 0.000 0.579 296 Q N 0.600 120.391 119.800 -0.015 0.000 2.462 296 Q HA 0.507 4.849 4.340 0.003 0.000 0.285 296 Q C -1.478 174.570 176.000 0.081 0.000 1.035 296 Q CA -1.066 54.700 55.803 -0.063 0.000 0.799 296 Q CB 2.320 30.784 28.738 -0.458 0.000 1.452 296 Q HN 0.246 nan 8.270 nan 0.000 0.404 297 V N 0.555 120.528 119.914 0.098 0.000 2.459 297 V HA 0.880 5.002 4.120 0.003 0.000 0.295 297 V C -0.463 175.822 176.094 0.319 0.000 1.029 297 V CA -0.572 61.853 62.300 0.208 0.000 0.874 297 V CB 1.530 33.324 31.823 -0.049 0.000 0.985 297 V HN 0.854 nan 8.190 nan 0.000 0.438 298 A N 3.743 126.848 122.820 0.474 0.000 2.386 298 A HA 0.805 5.126 4.320 0.003 0.000 0.308 298 A C -0.542 177.213 177.584 0.286 0.000 1.128 298 A CA -0.793 51.468 52.037 0.374 0.000 0.789 298 A CB 1.331 20.582 19.000 0.418 0.000 1.325 298 A HN 0.657 nan 8.150 nan 0.000 0.437 299 Q N 0.620 120.510 119.800 0.151 0.000 2.421 299 Q HA 0.211 4.553 4.340 0.003 0.000 0.255 299 Q C -0.177 175.795 176.000 -0.048 0.000 1.013 299 Q CA 0.087 55.925 55.803 0.059 0.000 0.895 299 Q CB 0.363 29.098 28.738 -0.005 0.000 1.271 299 Q HN 0.614 nan 8.270 nan 0.000 0.460 300 L N 1.475 122.619 121.223 -0.132 0.000 2.578 300 L HA -0.012 4.330 4.340 0.003 0.000 0.279 300 L C 1.233 177.624 176.870 -0.798 0.000 1.227 300 L CA 0.172 54.735 54.840 -0.462 0.000 0.900 300 L CB -0.233 41.666 42.059 -0.267 0.000 1.144 300 L HN 0.694 nan 8.230 nan 0.000 0.496 301 G N 1.476 109.246 108.800 -1.716 0.000 2.653 301 G HA2 -0.023 3.939 3.960 0.003 0.000 0.265 301 G HA3 -0.023 3.939 3.960 0.003 0.000 0.265 301 G C -0.114 173.950 174.900 -1.393 0.000 1.237 301 G CA -0.392 43.764 45.100 -1.575 0.000 0.946 301 G HN 0.727 nan 8.290 nan 0.000 0.522 302 D N -0.059 119.839 120.400 -0.836 0.000 2.713 302 D HA 0.114 4.756 4.640 0.003 0.000 0.229 302 D C 0.381 176.426 176.300 -0.424 0.000 1.136 302 D CA -0.491 53.233 54.000 -0.460 0.000 1.010 302 D CB -0.219 40.453 40.800 -0.214 0.000 1.084 302 D HN 0.393 nan 8.370 nan 0.000 0.495 303 W N 0.626 121.496 121.300 -0.718 0.000 3.107 303 W HA 0.204 4.866 4.660 0.003 0.000 0.293 303 W C 0.379 176.071 176.519 -1.379 0.000 1.239 303 W CA -0.354 56.197 57.345 -1.325 0.000 1.653 303 W CB -0.440 27.561 29.460 -2.431 0.000 1.068 303 W HN 0.211 nan 8.180 nan 0.000 0.615 304 F N 0.348 120.152 119.950 -0.243 0.000 2.764 304 F HA 0.477 5.005 4.527 0.002 0.000 0.310 304 F C 1.627 177.385 175.800 -0.071 0.000 1.124 304 F CA -0.062 57.852 58.000 -0.142 0.000 1.252 304 F CB 0.053 38.982 39.000 -0.120 0.000 1.010 304 F HN -0.020 nan 8.300 nan 0.000 0.518 305 G N 1.502 110.314 108.800 0.020 0.000 2.179 305 G HA2 -0.383 3.579 3.960 0.003 0.000 0.257 305 G HA3 -0.383 3.579 3.960 0.003 0.000 0.257 305 G C 1.085 175.996 174.900 0.018 0.000 1.010 305 G CA 0.772 45.883 45.100 0.019 0.000 0.736 305 G HN 0.502 nan 8.290 nan 0.000 0.513 306 N N 0.360 119.068 118.700 0.014 0.000 2.422 306 N HA 0.291 5.033 4.740 0.003 0.000 0.181 306 N C 1.312 176.801 175.510 -0.037 0.000 1.080 306 N CA 1.143 54.195 53.050 0.003 0.000 0.893 306 N CB -0.361 38.141 38.487 0.025 0.000 0.973 306 N HN 1.730 nan 8.380 nan 0.000 0.456 307 A N 0.556 123.342 122.820 -0.058 0.000 2.312 307 A HA 0.045 4.367 4.320 0.003 0.000 0.286 307 A C 1.404 178.952 177.584 -0.061 0.000 1.425 307 A CA 1.355 53.357 52.037 -0.058 0.000 0.748 307 A CB -2.064 16.916 19.000 -0.034 0.000 1.126 307 A HN 1.348 nan 8.150 nan 0.000 0.368 308 G N -1.072 107.675 108.800 -0.089 0.000 2.212 308 G HA2 -0.282 3.680 3.960 0.003 0.000 0.266 308 G HA3 -0.282 3.680 3.960 0.003 0.000 0.266 308 G C 0.238 175.099 174.900 -0.065 0.000 0.978 308 G CA 1.132 46.185 45.100 -0.079 0.000 0.632 308 G HN 1.118 nan 8.290 nan 0.000 0.537 309 K N 0.175 120.539 120.400 -0.060 0.000 2.139 309 K HA 0.752 5.074 4.320 0.003 0.000 0.243 309 K C 0.120 176.683 176.600 -0.062 0.000 0.983 309 K CA -0.144 56.114 56.287 -0.048 0.000 0.890 309 K CB 1.641 34.120 32.500 -0.035 0.000 1.090 309 K HN 0.175 nan 8.250 nan 0.000 0.445 310 T N -1.170 113.350 114.554 -0.056 0.000 2.841 310 T HA 0.753 5.105 4.350 0.003 0.000 0.276 310 T C -0.501 174.151 174.700 -0.079 0.000 1.003 310 T CA -0.634 61.421 62.100 -0.076 0.000 0.995 310 T CB 1.480 70.309 68.868 -0.065 0.000 1.260 310 T HN 0.634 nan 8.240 nan 0.000 0.581 311 G N 1.149 109.882 108.800 -0.111 0.000 2.680 311 G HA2 0.721 4.683 3.960 0.003 0.000 0.290 311 G HA3 0.721 4.683 3.960 0.003 0.000 0.290 311 G C -3.096 171.743 174.900 -0.102 0.000 1.355 311 G CA -1.498 43.527 45.100 -0.125 0.000 0.903 311 G HN 0.590 nan 8.290 nan 0.000 0.474 312 P HA 0.286 nan 4.420 nan 0.000 0.284 312 P C -1.436 175.858 177.300 -0.011 0.000 1.253 312 P CA -0.144 62.958 63.100 0.002 0.000 0.800 312 P CB 2.109 33.867 31.700 0.096 0.000 0.961 313 D N 2.062 122.497 120.400 0.058 0.000 2.402 313 D HA 0.446 5.088 4.640 0.003 0.000 0.252 313 D C 0.582 177.083 176.300 0.334 0.000 1.294 313 D CA 0.167 54.235 54.000 0.112 0.000 0.948 313 D CB 0.592 41.396 40.800 0.007 0.000 1.202 313 D HN 0.685 nan 8.370 nan 0.000 0.561 314 G N 2.212 111.151 108.800 0.232 0.000 2.593 314 G HA2 0.378 4.340 3.960 0.003 0.000 0.237 314 G HA3 0.378 4.340 3.960 0.003 0.000 0.237 314 G C 0.429 175.419 174.900 0.149 0.000 1.312 314 G CA 0.037 45.235 45.100 0.162 0.000 0.896 314 G HN 1.686 nan 8.290 nan 0.000 0.574 315 G N -2.456 106.335 108.800 -0.014 0.000 3.190 315 G HA2 0.520 4.481 3.960 0.003 0.000 0.686 315 G HA3 0.520 4.481 3.960 0.003 0.000 0.686 315 G C -0.359 174.174 174.900 -0.611 0.000 1.033 315 G CA 0.584 45.648 45.100 -0.059 0.000 0.797 315 G HN 2.196 nan 8.290 nan 0.000 0.567 316 S N 0.212 115.433 115.700 -0.799 0.000 2.595 316 S HA 0.977 5.449 4.470 0.003 0.000 0.281 316 S C 0.476 174.556 174.600 -0.868 0.000 1.117 316 S CA -0.098 57.560 58.200 -0.903 0.000 0.873 316 S CB 2.068 64.997 63.200 -0.452 0.000 1.108 316 S HN 2.139 nan 8.310 nan 0.000 0.477 317 A N 0.813 123.277 122.820 -0.594 0.000 2.288 317 A HA 0.871 5.193 4.320 0.003 0.000 0.328 317 A C -0.904 176.588 177.584 -0.155 0.000 1.123 317 A CA -0.707 51.193 52.037 -0.227 0.000 0.861 317 A CB 0.679 19.649 19.000 -0.050 0.000 1.272 317 A HN 0.621 nan 8.150 nan 0.000 0.490 318 V N 0.665 120.512 119.914 -0.112 0.000 2.417 318 V HA 0.621 4.743 4.120 0.003 0.000 0.291 318 V C 0.469 176.523 176.094 -0.066 0.000 1.024 318 V CA -0.194 62.056 62.300 -0.083 0.000 0.861 318 V CB 0.990 32.724 31.823 -0.149 0.000 0.985 318 V HN 1.163 nan 8.190 nan 0.000 0.436 319 A N 4.607 127.414 122.820 -0.022 0.000 2.306 319 A HA 0.835 5.157 4.320 0.003 0.000 0.330 319 A C -0.517 177.086 177.584 0.033 0.000 1.146 319 A CA -0.568 51.483 52.037 0.024 0.000 0.827 319 A CB 1.419 20.447 19.000 0.047 0.000 1.178 319 A HN 0.641 nan 8.150 nan 0.000 0.490 320 V N 3.086 123.040 119.914 0.066 0.000 2.406 320 V HA 0.240 4.362 4.120 0.003 0.000 0.272 320 V C 0.188 176.340 176.094 0.097 0.000 1.043 320 V CA -0.108 62.234 62.300 0.070 0.000 0.915 320 V CB 0.595 32.464 31.823 0.077 0.000 0.988 320 V HN 0.704 nan 8.190 nan 0.000 0.466 321 L N 4.005 125.269 121.223 0.068 0.000 2.399 321 L HA 0.366 4.708 4.340 0.003 0.000 0.266 321 L C 1.780 178.689 176.870 0.065 0.000 1.114 321 L CA -0.415 54.462 54.840 0.061 0.000 0.804 321 L CB 0.501 42.580 42.059 0.033 0.000 1.146 321 L HN 0.663 nan 8.230 nan 0.000 0.451 322 K N 1.993 122.428 120.400 0.060 0.000 2.108 322 K HA -0.274 4.048 4.320 0.003 0.000 0.219 322 K C 0.734 177.361 176.600 0.045 0.000 1.054 322 K CA 2.748 59.068 56.287 0.055 0.000 0.945 322 K CB -0.055 32.459 32.500 0.024 0.000 0.728 322 K HN 0.691 nan 8.250 nan 0.000 0.462 323 N N -0.042 118.675 118.700 0.028 0.000 2.275 323 N HA 0.032 4.774 4.740 0.003 0.000 0.236 323 N C -0.968 174.549 175.510 0.012 0.000 1.154 323 N CA -0.357 52.703 53.050 0.017 0.000 0.866 323 N CB 1.165 39.657 38.487 0.007 0.000 1.093 323 N HN 0.016 nan 8.380 nan 0.000 0.515 324 S N 1.095 116.808 115.700 0.023 0.000 2.544 324 S HA -0.006 4.466 4.470 0.003 0.000 0.290 324 S C 1.285 175.874 174.600 -0.020 0.000 1.276 324 S CA -0.021 58.190 58.200 0.019 0.000 1.075 324 S CB 0.354 63.576 63.200 0.037 0.000 0.849 324 S HN 0.122 nan 8.310 nan 0.000 0.494 325 K N 3.208 123.565 120.400 -0.071 0.000 2.418 325 K HA 0.066 4.388 4.320 0.003 0.000 0.195 325 K C 0.165 176.469 176.600 -0.493 0.000 1.035 325 K CA 0.665 56.799 56.287 -0.255 0.000 1.003 325 K CB -0.014 32.297 32.500 -0.316 0.000 0.793 325 K HN 0.681 nan 8.250 nan 0.000 0.494 326 H N 0.504 119.572 119.070 -0.003 0.000 2.551 326 H HA 0.170 4.728 4.556 0.003 0.000 0.238 326 H C -1.793 173.490 175.328 -0.075 0.000 1.345 326 H CA -1.650 54.381 56.048 -0.030 0.000 1.105 326 H CB 0.913 30.660 29.762 -0.025 0.000 1.805 326 H HN -0.058 nan 8.280 nan 0.000 0.553 327 P HA -0.218 nan 4.420 nan 0.000 0.216 327 P C 1.786 178.852 177.300 -0.391 0.000 1.153 327 P CA 1.276 64.317 63.100 -0.098 0.000 0.858 327 P CB 0.738 32.473 31.700 0.058 0.000 0.789 328 K N 0.076 120.097 120.400 -0.633 0.000 2.026 328 K HA -0.172 4.150 4.320 0.003 0.000 0.208 328 K C 1.973 178.413 176.600 -0.267 0.000 1.048 328 K CA 1.577 57.362 56.287 -0.836 0.000 0.929 328 K CB -0.110 32.081 32.500 -0.515 0.000 0.713 328 K HN -0.055 nan 8.250 nan 0.000 0.439 329 E N 0.130 120.271 120.200 -0.098 0.000 2.158 329 E HA -0.017 4.335 4.350 0.003 0.000 0.191 329 E C 1.720 178.310 176.600 -0.016 0.000 0.982 329 E CA 0.928 57.325 56.400 -0.005 0.000 0.823 329 E CB -0.125 29.587 29.700 0.019 0.000 0.766 329 E HN 0.404 nan 8.360 nan 0.000 0.468 330 A N 1.024 123.826 122.820 -0.031 0.000 1.908 330 A HA -0.213 4.109 4.320 0.003 0.000 0.218 330 A C 2.060 179.610 177.584 -0.056 0.000 1.181 330 A CA 1.546 53.567 52.037 -0.025 0.000 0.627 330 A CB -0.372 18.618 19.000 -0.016 0.000 0.818 330 A HN 0.136 nan 8.150 nan 0.000 0.445 331 M N -1.081 118.468 119.600 -0.085 0.000 2.254 331 M HA -0.073 4.409 4.480 0.003 0.000 0.265 331 M C 1.981 178.132 176.300 -0.249 0.000 1.066 331 M CA 1.703 56.942 55.300 -0.102 0.000 1.123 331 M CB -0.973 31.665 32.600 0.063 0.000 1.388 331 M HN 0.641 nan 8.290 nan 0.000 0.425 332 E N 0.763 120.892 120.200 -0.119 0.000 2.047 332 E HA -0.202 4.150 4.350 0.003 0.000 0.191 332 E C 1.814 178.271 176.600 -0.239 0.000 0.987 332 E CA 1.439 57.783 56.400 -0.093 0.000 0.799 332 E CB -0.527 29.245 29.700 0.121 0.000 0.752 332 E HN 0.360 nan 8.360 nan 0.000 0.449 333 F N 0.498 120.146 119.950 -0.504 0.000 2.134 333 F HA -0.102 4.427 4.527 0.003 0.000 0.299 333 F C 1.888 177.373 175.800 -0.524 0.000 1.097 333 F CA 1.404 58.785 58.000 -1.032 0.000 1.264 333 F CB -0.521 37.848 39.000 -1.053 0.000 1.001 333 F HN 0.228 nan 8.300 nan 0.000 0.479 334 L N 0.976 121.779 121.223 -0.699 0.000 2.056 334 L HA -0.126 4.216 4.340 0.003 0.000 0.207 334 L C 2.015 178.625 176.870 -0.433 0.000 1.078 334 L CA 2.393 56.822 54.840 -0.684 0.000 0.749 334 L CB -1.211 40.609 42.059 -0.399 0.000 0.901 334 L HN 0.311 nan 8.230 nan 0.000 0.433 335 D N -1.698 118.456 120.400 -0.410 0.000 2.117 335 D HA -0.316 4.326 4.640 0.003 0.000 0.197 335 D C 1.950 178.177 176.300 -0.121 0.000 0.987 335 D CA 1.577 55.427 54.000 -0.250 0.000 0.829 335 D CB -0.371 40.000 40.800 -0.714 0.000 0.961 335 D HN 0.502 nan 8.370 nan 0.000 0.460 336 W N -0.096 121.012 121.300 -0.321 0.000 2.354 336 W HA -0.187 4.475 4.660 0.003 0.000 0.315 336 W C 1.945 178.320 176.519 -0.241 0.000 1.206 336 W CA 1.569 58.807 57.345 -0.179 0.000 1.290 336 W CB -0.824 28.623 29.460 -0.021 0.000 1.152 336 W HN 0.049 nan 8.180 nan 0.000 0.489 337 F N 2.053 121.718 119.950 -0.475 0.000 2.069 337 F HA -0.290 4.239 4.527 0.003 0.000 0.298 337 F C 1.933 177.466 175.800 -0.445 0.000 1.113 337 F CA 2.361 60.008 58.000 -0.589 0.000 1.214 337 F CB -0.801 37.679 39.000 -0.866 0.000 0.978 337 F HN -0.194 nan 8.300 nan 0.000 0.474 338 N N -0.573 118.033 118.700 -0.156 0.000 2.521 338 N HA -0.040 4.702 4.740 0.003 0.000 0.188 338 N C 1.183 176.667 175.510 -0.043 0.000 1.146 338 N CA 1.259 54.301 53.050 -0.013 0.000 0.893 338 N CB -0.520 38.078 38.487 0.185 0.000 0.975 338 N HN 0.461 nan 8.380 nan 0.000 0.451 339 T N -3.357 111.045 114.554 -0.253 0.000 3.085 339 T HA 0.155 4.507 4.350 0.003 0.000 0.264 339 T C 0.439 174.884 174.700 -0.425 0.000 1.019 339 T CA -0.328 61.592 62.100 -0.301 0.000 0.910 339 T CB 0.165 68.859 68.868 -0.289 0.000 1.059 339 T HN -0.199 nan 8.240 nan 0.000 0.542 340 Q N 2.017 121.453 119.800 -0.606 0.000 3.026 340 Q HA 0.296 4.638 4.340 0.003 0.000 0.258 340 Q C 1.403 177.173 176.000 -0.383 0.000 1.388 340 Q CA -0.166 55.278 55.803 -0.599 0.000 1.000 340 Q CB 0.299 28.526 28.738 -0.851 0.000 1.634 340 Q HN 0.303 nan 8.270 nan 0.000 0.571 341 V N 2.451 122.206 119.914 -0.265 0.000 2.255 341 V HA -0.229 3.893 4.120 0.003 0.000 0.247 341 V C -0.720 175.282 176.094 -0.153 0.000 1.051 341 V CA 1.962 64.158 62.300 -0.174 0.000 1.018 341 V CB -1.275 30.472 31.823 -0.126 0.000 0.641 341 V HN 0.437 nan 8.190 nan 0.000 0.445 342 P HA -0.096 nan 4.420 nan 0.000 0.218 342 P C 0.991 178.207 177.300 -0.140 0.000 1.149 342 P CA 1.368 64.384 63.100 -0.140 0.000 0.817 342 P CB -0.062 31.564 31.700 -0.122 0.000 0.785 343 D N -0.754 119.548 120.400 -0.163 0.000 2.123 343 D HA -0.064 4.577 4.640 0.003 0.000 0.200 343 D C 2.050 178.271 176.300 -0.131 0.000 0.976 343 D CA 0.954 54.865 54.000 -0.147 0.000 0.831 343 D CB -0.761 39.918 40.800 -0.202 0.000 0.974 343 D HN 0.173 nan 8.370 nan 0.000 0.469 344 L N 0.400 121.516 121.223 -0.178 0.000 2.017 344 L HA -0.142 4.200 4.340 0.003 0.000 0.208 344 L C 2.588 179.463 176.870 0.009 0.000 1.073 344 L CA 0.664 55.449 54.840 -0.091 0.000 0.745 344 L CB -0.695 41.301 42.059 -0.105 0.000 0.894 344 L HN -0.087 nan 8.230 nan 0.000 0.432 345 V N 0.337 120.240 119.914 -0.018 0.000 2.380 345 V HA -0.320 3.802 4.120 0.003 0.000 0.251 345 V C 2.837 178.947 176.094 0.027 0.000 1.063 345 V CA 2.106 64.410 62.300 0.008 0.000 1.055 345 V CB -0.686 31.065 31.823 -0.120 0.000 0.657 345 V HN 0.703 nan 8.190 nan 0.000 0.455 346 S N -0.277 115.408 115.700 -0.025 0.000 2.400 346 S HA -0.278 4.194 4.470 0.003 0.000 0.232 346 S C 1.721 176.470 174.600 0.248 0.000 1.025 346 S CA 1.374 59.610 58.200 0.060 0.000 0.993 346 S CB -0.420 62.790 63.200 0.016 0.000 0.808 346 S HN 0.664 nan 8.310 nan 0.000 0.478 347 Q N 0.599 120.520 119.800 0.202 0.000 2.444 347 Q HA 0.207 4.548 4.340 0.003 0.000 0.206 347 Q C 1.499 177.672 176.000 0.289 0.000 0.948 347 Q CA 0.642 56.571 55.803 0.210 0.000 0.946 347 Q CB -0.042 28.775 28.738 0.132 0.000 1.027 347 Q HN 0.874 nan 8.270 nan 0.000 0.513 348 G N 0.825 109.902 108.800 0.462 0.000 2.176 348 G HA2 -0.261 3.701 3.960 0.003 0.000 0.253 348 G HA3 -0.261 3.701 3.960 0.003 0.000 0.253 348 G C 0.185 175.343 174.900 0.429 0.000 0.979 348 G CA -0.026 45.392 45.100 0.530 0.000 0.641 348 G HN 0.300 nan 8.290 nan 0.000 0.530 349 L N 0.628 122.040 121.223 0.314 0.000 2.439 349 L HA 0.453 4.795 4.340 0.003 0.000 0.269 349 L C 0.823 177.838 176.870 0.242 0.000 1.179 349 L CA -0.744 54.237 54.840 0.235 0.000 0.828 349 L CB 1.306 43.450 42.059 0.142 0.000 1.106 349 L HN -0.079 nan 8.230 nan 0.000 0.467 350 V N 3.704 123.746 119.914 0.213 0.000 2.284 350 V HA 0.199 4.321 4.120 0.003 0.000 0.260 350 V C -2.041 174.154 176.094 0.168 0.000 1.084 350 V CA -1.591 60.831 62.300 0.202 0.000 0.894 350 V CB 0.428 32.358 31.823 0.177 0.000 1.119 350 V HN 0.610 nan 8.190 nan 0.000 0.484 351 P HA 0.131 nan 4.420 nan 0.000 0.269 351 P C 0.679 178.075 177.300 0.160 0.000 1.209 351 P CA 0.008 63.184 63.100 0.126 0.000 0.776 351 P CB 0.991 32.733 31.700 0.070 0.000 0.876 352 A N 2.876 125.823 122.820 0.212 0.000 2.119 352 A HA 0.216 4.538 4.320 0.003 0.000 0.216 352 A C 1.143 178.925 177.584 0.331 0.000 1.152 352 A CA 0.777 52.976 52.037 0.270 0.000 0.708 352 A CB -0.942 18.237 19.000 0.299 0.000 0.805 352 A HN 0.631 nan 8.150 nan 0.000 0.460 353 A N 0.274 123.259 122.820 0.276 0.000 2.511 353 A HA 0.397 4.719 4.320 0.003 0.000 0.242 353 A C 1.183 178.750 177.584 -0.029 0.000 1.069 353 A CA 0.719 52.776 52.037 0.034 0.000 0.763 353 A CB -0.068 18.888 19.000 -0.073 0.000 1.001 353 A HN 0.726 nan 8.150 nan 0.000 0.498 354 T N -1.483 113.000 114.554 -0.118 0.000 3.129 354 T HA 0.078 4.430 4.350 0.003 0.000 0.267 354 T C 1.211 175.850 174.700 -0.103 0.000 1.018 354 T CA 0.545 62.600 62.100 -0.075 0.000 0.903 354 T CB -0.496 68.343 68.868 -0.048 0.000 1.067 354 T HN 0.826 nan 8.240 nan 0.000 0.549 355 T N 0.209 114.672 114.554 -0.151 0.000 2.995 355 T HA 0.051 4.403 4.350 0.003 0.000 0.269 355 T C 0.511 175.155 174.700 -0.094 0.000 1.091 355 T CA 0.587 62.606 62.100 -0.135 0.000 1.128 355 T CB -0.409 68.353 68.868 -0.176 0.000 0.891 355 T HN 0.841 nan 8.240 nan 0.000 0.492 356 E N -0.266 119.884 120.200 -0.084 0.000 2.390 356 E HA 0.388 4.740 4.350 0.003 0.000 0.280 356 E C -2.137 174.433 176.600 -0.050 0.000 0.992 356 E CA -1.152 55.210 56.400 -0.064 0.000 0.790 356 E CB 0.613 30.270 29.700 -0.071 0.000 1.248 356 E HN -0.152 nan 8.360 nan 0.000 0.447 357 D N 1.074 121.451 120.400 -0.038 0.000 2.425 357 D HA 0.314 4.955 4.640 0.003 0.000 0.247 357 D C -0.264 176.017 176.300 -0.031 0.000 1.147 357 D CA 0.196 54.181 54.000 -0.025 0.000 0.879 357 D CB 1.270 42.058 40.800 -0.021 0.000 1.179 357 D HN 0.585 nan 8.370 nan 0.000 0.456 358 A N 3.262 126.074 122.820 -0.014 0.000 2.425 358 A HA 0.297 4.619 4.320 0.003 0.000 0.249 358 A C 0.284 177.852 177.584 -0.028 0.000 1.084 358 A CA -0.169 51.858 52.037 -0.017 0.000 0.781 358 A CB 0.434 19.452 19.000 0.030 0.000 1.019 358 A HN 0.542 nan 8.150 nan 0.000 0.490 359 E N 0.683 120.843 120.200 -0.068 0.000 2.288 359 E HA 0.355 4.707 4.350 0.003 0.000 0.268 359 E C -0.953 175.560 176.600 -0.144 0.000 0.885 359 E CA -0.798 55.552 56.400 -0.084 0.000 0.767 359 E CB 1.824 31.473 29.700 -0.085 0.000 1.220 359 E HN 0.595 nan 8.360 nan 0.000 0.427 360 T N 4.054 118.537 114.554 -0.118 0.000 2.784 360 T HA 0.124 4.476 4.350 0.003 0.000 0.291 360 T C -2.195 172.355 174.700 -0.250 0.000 0.942 360 T CA -0.994 61.016 62.100 -0.151 0.000 1.161 360 T CB -0.074 68.778 68.868 -0.026 0.000 0.885 360 T HN 0.158 nan 8.240 nan 0.000 0.534 361 P HA 0.088 nan 4.420 nan 0.000 0.269 361 P C 0.998 178.205 177.300 -0.156 0.000 1.215 361 P CA -0.313 62.526 63.100 -0.435 0.000 0.780 361 P CB 0.506 31.741 31.700 -0.775 0.000 0.898 362 S N 0.959 116.619 115.700 -0.067 0.000 2.383 362 S HA -0.247 4.225 4.470 0.003 0.000 0.229 362 S C 1.445 176.114 174.600 0.115 0.000 1.030 362 S CA 1.509 59.726 58.200 0.028 0.000 1.002 362 S CB -0.905 62.306 63.200 0.019 0.000 0.829 362 S HN 0.390 nan 8.310 nan 0.000 0.467 363 E N 1.038 121.321 120.200 0.137 0.000 2.058 363 E HA -0.069 4.283 4.350 0.003 0.000 0.194 363 E C 1.713 178.576 176.600 0.438 0.000 0.997 363 E CA 1.576 58.131 56.400 0.257 0.000 0.801 363 E CB -0.475 29.392 29.700 0.277 0.000 0.746 363 E HN 0.693 nan 8.360 nan 0.000 0.450 364 W N 1.042 122.441 121.300 0.165 0.000 2.354 364 W HA -0.129 4.533 4.660 0.003 0.000 0.315 364 W C 2.759 179.481 176.519 0.338 0.000 1.206 364 W CA 1.456 58.965 57.345 0.274 0.000 1.290 364 W CB -1.651 27.926 29.460 0.195 0.000 1.152 364 W HN 0.158 nan 8.180 nan 0.000 0.489 365 S N -0.843 115.111 115.700 0.423 0.000 2.383 365 S HA -0.213 4.258 4.470 0.003 0.000 0.229 365 S C 1.733 176.489 174.600 0.260 0.000 1.030 365 S CA 1.997 60.369 58.200 0.286 0.000 1.002 365 S CB -1.281 62.010 63.200 0.151 0.000 0.829 365 S HN 0.217 nan 8.310 nan 0.000 0.467 366 T N 1.958 116.655 114.554 0.238 0.000 2.607 366 T HA -0.112 4.240 4.350 0.003 0.000 0.267 366 T C 1.283 176.098 174.700 0.192 0.000 1.049 366 T CA 1.734 63.945 62.100 0.185 0.000 1.162 366 T CB -0.776 68.192 68.868 0.167 0.000 0.863 366 T HN 0.442 nan 8.240 nan 0.000 0.424 367 F N 1.052 121.063 119.950 0.103 0.000 2.091 367 F HA -0.072 4.457 4.527 0.003 0.000 0.299 367 F C 0.997 176.730 175.800 -0.111 0.000 1.103 367 F CA 1.239 59.220 58.000 -0.031 0.000 1.228 367 F CB -0.379 38.544 39.000 -0.129 0.000 0.984 367 F HN 0.121 nan 8.300 nan 0.000 0.477 368 F N 0.936 121.010 119.950 0.208 0.000 2.949 368 F HA 0.310 4.839 4.527 0.003 0.000 0.291 368 F C 1.366 177.162 175.800 -0.007 0.000 1.214 368 F CA 0.275 58.320 58.000 0.076 0.000 1.381 368 F CB -0.302 38.734 39.000 0.060 0.000 1.066 368 F HN 0.148 nan 8.300 nan 0.000 0.520 369 G N 0.315 109.142 108.800 0.046 0.000 2.283 369 G HA2 -0.130 3.832 3.960 0.003 0.000 0.280 369 G HA3 -0.130 3.832 3.960 0.003 0.000 0.280 369 G C 1.231 176.156 174.900 0.042 0.000 1.029 369 G CA 0.349 45.452 45.100 0.006 0.000 0.840 369 G HN 1.269 nan 8.290 nan 0.000 0.505 370 G N -1.620 107.229 108.800 0.081 0.000 2.148 370 G HA2 -0.267 3.695 3.960 0.003 0.000 0.254 370 G HA3 -0.267 3.695 3.960 0.003 0.000 0.254 370 G C 0.322 175.263 174.900 0.068 0.000 0.981 370 G CA 1.329 46.472 45.100 0.072 0.000 0.670 370 G HN 1.515 nan 8.290 nan 0.000 0.528 371 Q N 0.409 120.262 119.800 0.087 0.000 2.259 371 Q HA 0.401 4.743 4.340 0.003 0.000 0.249 371 Q C -0.575 175.433 176.000 0.013 0.000 0.914 371 Q CA -0.567 55.261 55.803 0.041 0.000 0.904 371 Q CB 0.665 29.422 28.738 0.031 0.000 1.213 371 Q HN 0.121 nan 8.270 nan 0.000 0.428 372 D N 4.692 125.077 120.400 -0.024 0.000 2.508 372 D HA 0.014 4.656 4.640 0.003 0.000 0.224 372 D C 1.153 177.362 176.300 -0.152 0.000 1.171 372 D CA -0.143 53.823 54.000 -0.056 0.000 1.006 372 D CB -0.268 40.508 40.800 -0.040 0.000 1.073 372 D HN 0.662 nan 8.370 nan 0.000 0.513 373 I N 0.114 120.538 120.570 -0.243 0.000 2.493 373 I HA -0.164 4.008 4.170 0.003 0.000 0.254 373 I C 1.902 177.514 176.117 -0.842 0.000 1.160 373 I CA 0.600 61.553 61.300 -0.579 0.000 1.445 373 I CB -0.298 37.203 38.000 -0.832 0.000 1.086 373 I HN 0.185 nan 8.210 nan 0.000 0.433 374 M N 1.996 121.332 119.600 -0.440 0.000 2.149 374 M HA -0.216 4.266 4.480 0.003 0.000 0.261 374 M C 2.214 178.438 176.300 -0.127 0.000 1.064 374 M CA 1.904 57.079 55.300 -0.209 0.000 1.102 374 M CB -0.574 32.025 32.600 -0.003 0.000 1.369 374 M HN 0.315 nan 8.290 nan 0.000 0.408 375 K N -0.451 119.871 120.400 -0.129 0.000 2.057 375 K HA -0.178 4.144 4.320 0.003 0.000 0.207 375 K C 1.742 178.311 176.600 -0.051 0.000 1.049 375 K CA 1.565 57.816 56.287 -0.060 0.000 0.931 375 K CB -0.132 32.340 32.500 -0.047 0.000 0.714 375 K HN 0.320 nan 8.250 nan 0.000 0.440 376 E N 0.206 120.322 120.200 -0.139 0.000 2.085 376 E HA -0.189 4.163 4.350 0.003 0.000 0.194 376 E C 1.953 178.618 176.600 0.109 0.000 0.994 376 E CA 1.122 57.485 56.400 -0.061 0.000 0.801 376 E CB -0.254 29.367 29.700 -0.133 0.000 0.743 376 E HN 0.346 nan 8.360 nan 0.000 0.453 377 F N 1.208 121.187 119.950 0.048 0.000 2.234 377 F HA -0.088 4.441 4.527 0.003 0.000 0.299 377 F C 2.292 178.124 175.800 0.055 0.000 1.087 377 F CA 0.813 58.849 58.000 0.059 0.000 1.340 377 F CB -0.622 38.430 39.000 0.086 0.000 1.031 377 F HN -0.067 nan 8.300 nan 0.000 0.500 378 K N -0.131 120.401 120.400 0.221 0.000 2.076 378 K HA -0.027 4.294 4.320 0.003 0.000 0.204 378 K C 2.119 178.780 176.600 0.101 0.000 1.051 378 K CA 1.291 57.662 56.287 0.140 0.000 0.949 378 K CB -0.926 31.630 32.500 0.093 0.000 0.726 378 K HN 0.061 nan 8.250 nan 0.000 0.443 379 T N 0.550 115.155 114.554 0.086 0.000 2.708 379 T HA -0.159 4.192 4.350 0.003 0.000 0.266 379 T C 1.813 176.553 174.700 0.067 0.000 1.037 379 T CA 1.520 63.657 62.100 0.062 0.000 1.146 379 T CB -0.367 68.530 68.868 0.047 0.000 0.865 379 T HN 0.308 nan 8.240 nan 0.000 0.435 380 A N 2.142 125.023 122.820 0.101 0.000 1.877 380 A HA -0.166 4.156 4.320 0.003 0.000 0.216 380 A C 2.252 179.875 177.584 0.064 0.000 1.186 380 A CA 1.771 53.858 52.037 0.083 0.000 0.620 380 A CB -0.958 18.120 19.000 0.130 0.000 0.822 380 A HN 0.570 nan 8.150 nan 0.000 0.443 381 N N 0.326 119.079 118.700 0.089 0.000 2.060 381 N HA -0.242 4.500 4.740 0.003 0.000 0.195 381 N C 1.194 176.735 175.510 0.052 0.000 1.028 381 N CA 1.950 55.045 53.050 0.075 0.000 0.861 381 N CB -0.336 38.211 38.487 0.100 0.000 1.029 381 N HN 0.432 nan 8.380 nan 0.000 0.428 382 N N 1.108 119.838 118.700 0.050 0.000 2.381 382 N HA -0.064 4.678 4.740 0.003 0.000 0.182 382 N C 0.372 175.894 175.510 0.020 0.000 1.025 382 N CA 0.679 53.748 53.050 0.033 0.000 0.888 382 N CB -0.350 38.156 38.487 0.032 0.000 0.965 382 N HN 0.344 nan 8.380 nan 0.000 0.438 383 N N 0.111 118.821 118.700 0.017 0.000 2.235 383 N HA 0.071 4.813 4.740 0.003 0.000 0.209 383 N C -0.139 175.368 175.510 -0.005 0.000 1.122 383 N CA -0.047 53.004 53.050 0.002 0.000 0.845 383 N CB 0.408 38.892 38.487 -0.005 0.000 1.004 383 N HN 0.304 nan 8.380 nan 0.000 0.499 384 M N 0.984 120.586 119.600 0.003 0.000 2.146 384 M HA 0.329 4.811 4.480 0.003 0.000 0.357 384 M C 0.380 176.678 176.300 -0.004 0.000 1.261 384 M CA -0.522 54.776 55.300 -0.004 0.000 1.106 384 M CB 0.797 33.404 32.600 0.011 0.000 1.612 384 M HN 0.013 nan 8.290 nan 0.000 0.470 385 G N 3.588 112.381 108.800 -0.012 0.000 2.483 385 G HA2 0.149 4.110 3.960 0.003 0.000 0.248 385 G HA3 0.149 4.110 3.960 0.003 0.000 0.248 385 G C -0.663 174.243 174.900 0.012 0.000 1.248 385 G CA -0.635 44.462 45.100 -0.004 0.000 0.838 385 G HN 0.730 nan 8.290 nan 0.000 0.566 386 D N -0.187 120.216 120.400 0.004 0.000 2.399 386 D HA 0.258 4.900 4.640 0.003 0.000 0.241 386 D C -0.793 175.522 176.300 0.025 0.000 1.133 386 D CA 0.759 54.760 54.000 0.003 0.000 0.890 386 D CB 1.276 42.058 40.800 -0.030 0.000 1.201 386 D HN 0.147 nan 8.370 nan 0.000 0.432 387 F N 0.841 120.678 119.950 -0.188 0.000 2.831 387 F HA 0.126 4.655 4.527 0.004 0.000 0.346 387 F C -0.353 175.212 175.800 -0.392 0.000 1.224 387 F CA -0.513 57.273 58.000 -0.357 0.000 1.048 387 F CB 1.233 39.901 39.000 -0.555 0.000 1.339 387 F HN -0.013 nan 8.300 nan 0.000 0.514 388 T N 5.348 119.599 114.554 -0.505 0.000 2.834 388 T HA 0.172 4.524 4.350 0.003 0.000 0.298 388 T C -0.894 173.618 174.700 -0.315 0.000 0.966 388 T CA 0.498 62.450 62.100 -0.245 0.000 1.141 388 T CB -0.012 68.813 68.868 -0.072 0.000 0.905 388 T HN 0.325 nan 8.240 nan 0.000 0.535 389 Y N 3.401 123.712 120.300 0.017 0.000 2.335 389 Y HA 0.374 4.927 4.550 0.004 0.000 0.339 389 Y C 0.926 176.692 175.900 -0.223 0.000 0.987 389 Y CA -1.504 56.542 58.100 -0.089 0.000 1.140 389 Y CB 0.694 39.037 38.460 -0.194 0.000 1.173 389 Y HN 0.610 nan 8.280 nan 0.000 0.486 390 M N 4.027 123.299 119.600 -0.546 0.000 2.252 390 M HA 0.273 4.755 4.480 0.003 0.000 0.321 390 M C -2.563 173.410 176.300 -0.546 0.000 1.070 390 M CA -1.533 53.191 55.300 -0.960 0.000 1.143 390 M CB -0.146 31.573 32.600 -1.469 0.000 1.498 390 M HN 0.256 nan 8.290 nan 0.000 0.445 391 P HA 0.157 nan 4.420 nan 0.000 0.271 391 P C 0.758 177.509 177.300 -0.915 0.000 1.216 391 P CA 0.830 63.598 63.100 -0.555 0.000 0.771 391 P CB 0.789 32.186 31.700 -0.506 0.000 0.864 392 G N 2.360 110.780 108.800 -0.634 0.000 2.159 392 G HA2 -0.327 3.635 3.960 0.003 0.000 0.227 392 G HA3 -0.327 3.635 3.960 0.003 0.000 0.227 392 G C 0.479 175.285 174.900 -0.156 0.000 0.986 392 G CA 0.016 44.861 45.100 -0.425 0.000 0.651 392 G HN 0.474 nan 8.290 nan 0.000 0.523 393 F N 2.804 122.626 119.950 -0.214 0.000 2.333 393 F HA -0.039 4.489 4.527 0.002 0.000 0.300 393 F C 2.617 178.409 175.800 -0.012 0.000 1.083 393 F CA 2.275 60.229 58.000 -0.077 0.000 1.395 393 F CB -0.093 38.920 39.000 0.021 0.000 1.056 393 F HN 0.415 nan 8.300 nan 0.000 0.529 394 S N 0.495 116.179 115.700 -0.026 0.000 2.374 394 S HA -0.280 4.191 4.470 0.003 0.000 0.227 394 S C 2.298 176.810 174.600 -0.146 0.000 1.037 394 S CA 1.114 59.269 58.200 -0.075 0.000 1.024 394 S CB -1.317 61.873 63.200 -0.018 0.000 0.861 394 S HN 0.418 nan 8.310 nan 0.000 0.456 395 A N 1.305 124.055 122.820 -0.117 0.000 1.930 395 A HA 0.139 4.461 4.320 0.003 0.000 0.217 395 A C 2.411 179.900 177.584 -0.158 0.000 1.175 395 A CA 1.421 53.400 52.037 -0.098 0.000 0.627 395 A CB -0.938 18.041 19.000 -0.034 0.000 0.815 395 A HN 0.471 nan 8.150 nan 0.000 0.443 396 V N -0.108 119.647 119.914 -0.266 0.000 2.307 396 V HA -0.212 3.910 4.120 0.003 0.000 0.245 396 V C 3.034 178.903 176.094 -0.375 0.000 1.045 396 V CA 1.834 63.958 62.300 -0.293 0.000 1.024 396 V CB -1.312 30.339 31.823 -0.288 0.000 0.651 396 V HN 0.581 nan 8.190 nan 0.000 0.449 397 A N 0.142 122.588 122.820 -0.624 0.000 1.933 397 A HA -0.104 4.218 4.320 0.003 0.000 0.218 397 A C 2.411 179.891 177.584 -0.172 0.000 1.175 397 A CA 2.109 53.921 52.037 -0.376 0.000 0.628 397 A CB -0.749 18.079 19.000 -0.286 0.000 0.814 397 A HN 0.569 nan 8.150 nan 0.000 0.444 398 A N -0.286 122.444 122.820 -0.150 0.000 1.930 398 A HA -0.110 4.212 4.320 0.003 0.000 0.217 398 A C 2.070 179.611 177.584 -0.072 0.000 1.175 398 A CA 2.266 54.253 52.037 -0.084 0.000 0.627 398 A CB -0.361 18.600 19.000 -0.065 0.000 0.815 398 A HN 0.429 nan 8.150 nan 0.000 0.443 399 K N -0.055 120.296 120.400 -0.081 0.000 2.025 399 K HA -0.002 4.320 4.320 0.003 0.000 0.207 399 K C 1.912 178.472 176.600 -0.068 0.000 1.049 399 K CA 1.896 58.146 56.287 -0.063 0.000 0.933 399 K CB -0.524 31.942 32.500 -0.056 0.000 0.714 399 K HN 0.477 nan 8.250 nan 0.000 0.438 400 M N 0.639 120.190 119.600 -0.082 0.000 2.106 400 M HA -0.214 4.268 4.480 0.003 0.000 0.259 400 M C 1.644 177.889 176.300 -0.093 0.000 1.068 400 M CA 1.720 56.966 55.300 -0.090 0.000 1.100 400 M CB -0.523 32.041 32.600 -0.059 0.000 1.351 400 M HN 0.157 nan 8.290 nan 0.000 0.404 401 N N 0.213 118.865 118.700 -0.080 0.000 2.084 401 N HA -0.186 4.556 4.740 0.003 0.000 0.190 401 N C 1.545 177.019 175.510 -0.059 0.000 1.030 401 N CA 1.375 54.379 53.050 -0.077 0.000 0.849 401 N CB -0.519 37.937 38.487 -0.052 0.000 1.012 401 N HN 0.472 nan 8.380 nan 0.000 0.423 402 E N 0.316 120.490 120.200 -0.044 0.000 2.023 402 E HA -0.155 4.196 4.350 0.003 0.000 0.196 402 E C 1.304 177.892 176.600 -0.020 0.000 1.003 402 E CA 1.749 58.133 56.400 -0.027 0.000 0.809 402 E CB -0.024 29.661 29.700 -0.025 0.000 0.755 402 E HN 0.253 nan 8.360 nan 0.000 0.449 403 T N 0.858 115.394 114.554 -0.030 0.000 2.788 403 T HA -0.139 4.212 4.350 0.003 0.000 0.268 403 T C 1.881 176.581 174.700 -0.000 0.000 1.044 403 T CA 1.263 63.350 62.100 -0.021 0.000 1.139 403 T CB -0.383 68.460 68.868 -0.042 0.000 0.867 403 T HN 0.370 nan 8.240 nan 0.000 0.454 404 A N 1.652 124.459 122.820 -0.022 0.000 1.917 404 A HA 0.020 4.342 4.320 0.003 0.000 0.219 404 A C 2.649 180.305 177.584 0.119 0.000 1.182 404 A CA 1.997 54.051 52.037 0.030 0.000 0.633 404 A CB -1.145 17.764 19.000 -0.152 0.000 0.819 404 A HN 0.538 nan 8.150 nan 0.000 0.448 405 A N -0.809 122.036 122.820 0.041 0.000 2.015 405 A HA -0.078 4.244 4.320 0.003 0.000 0.219 405 A C 1.879 179.510 177.584 0.079 0.000 1.163 405 A CA 1.750 53.827 52.037 0.066 0.000 0.646 405 A CB -0.269 18.745 19.000 0.022 0.000 0.806 405 A HN 0.331 nan 8.150 nan 0.000 0.448 406 K N 0.312 120.747 120.400 0.059 0.000 2.283 406 K HA 0.074 4.396 4.320 0.003 0.000 0.202 406 K C 1.802 178.433 176.600 0.051 0.000 1.048 406 K CA 1.142 57.455 56.287 0.045 0.000 0.948 406 K CB -0.877 31.640 32.500 0.028 0.000 0.742 406 K HN 0.461 nan 8.250 nan 0.000 0.458 407 A N 0.872 123.741 122.820 0.082 0.000 2.119 407 A HA -0.072 4.250 4.320 0.003 0.000 0.216 407 A C 2.126 179.703 177.584 -0.011 0.000 1.152 407 A CA 1.561 53.618 52.037 0.033 0.000 0.708 407 A CB -0.747 18.268 19.000 0.025 0.000 0.805 407 A HN 0.448 nan 8.150 nan 0.000 0.460 408 T N -1.096 113.493 114.554 0.057 0.000 2.915 408 T HA -0.132 4.220 4.350 0.003 0.000 0.269 408 T C 1.039 175.747 174.700 0.013 0.000 1.071 408 T CA 1.463 63.587 62.100 0.039 0.000 1.132 408 T CB -0.303 68.632 68.868 0.111 0.000 0.878 408 T HN 0.567 nan 8.240 nan 0.000 0.479 409 D N 0.013 120.423 120.400 0.017 0.000 2.395 409 D HA 0.288 4.930 4.640 0.003 0.000 0.213 409 D C 1.507 177.809 176.300 0.004 0.000 1.110 409 D CA 0.230 54.237 54.000 0.011 0.000 0.835 409 D CB -0.483 40.327 40.800 0.017 0.000 0.965 409 D HN 0.551 nan 8.370 nan 0.000 0.505 410 G N 0.180 108.978 108.800 -0.002 0.000 2.159 410 G HA2 -0.362 3.600 3.960 0.003 0.000 0.256 410 G HA3 -0.362 3.600 3.960 0.003 0.000 0.256 410 G C 1.231 176.134 174.900 0.004 0.000 0.977 410 G CA 0.564 45.661 45.100 -0.004 0.000 0.652 410 G HN 0.354 nan 8.290 nan 0.000 0.531 411 S N -0.387 115.319 115.700 0.010 0.000 2.402 411 S HA 0.331 4.803 4.470 0.003 0.000 0.229 411 S C 1.445 176.053 174.600 0.014 0.000 1.021 411 S CA 1.126 59.333 58.200 0.012 0.000 0.974 411 S CB 0.209 63.418 63.200 0.014 0.000 0.800 411 S HN 1.520 nan 8.310 nan 0.000 0.484 412 G N 0.871 109.682 108.800 0.017 0.000 2.537 412 G HA2 0.583 4.545 3.960 0.003 0.000 0.308 412 G HA3 0.583 4.545 3.960 0.003 0.000 0.308 412 G C -1.091 173.822 174.900 0.022 0.000 1.237 412 G CA -0.735 44.378 45.100 0.021 0.000 0.968 412 G HN -0.103 nan 8.290 nan 0.000 0.481 413 K N 0.513 120.931 120.400 0.032 0.000 2.118 413 K HA 0.283 4.605 4.320 0.003 0.000 0.267 413 K C 1.504 178.142 176.600 0.063 0.000 0.991 413 K CA -0.734 55.579 56.287 0.043 0.000 0.916 413 K CB 2.050 34.582 32.500 0.055 0.000 1.041 413 K HN 0.157 nan 8.250 nan 0.000 0.455 414 V N 1.764 121.728 119.914 0.083 0.000 2.380 414 V HA -0.308 3.814 4.120 0.003 0.000 0.251 414 V C 2.209 178.407 176.094 0.172 0.000 1.063 414 V CA 2.470 64.854 62.300 0.141 0.000 1.055 414 V CB -0.826 31.125 31.823 0.213 0.000 0.657 414 V HN 0.891 nan 8.190 nan 0.000 0.455 415 A N -0.019 122.927 122.820 0.210 0.000 2.019 415 A HA -0.243 4.079 4.320 0.003 0.000 0.219 415 A C 1.881 179.585 177.584 0.200 0.000 1.164 415 A CA 1.882 54.095 52.037 0.293 0.000 0.644 415 A CB -0.558 18.568 19.000 0.210 0.000 0.805 415 A HN 0.568 nan 8.150 nan 0.000 0.449 416 D N 0.043 120.496 120.400 0.088 0.000 2.264 416 D HA -0.088 4.554 4.640 0.003 0.000 0.208 416 D C 1.686 177.968 176.300 -0.031 0.000 0.966 416 D CA 0.656 54.678 54.000 0.037 0.000 0.864 416 D CB -0.360 40.454 40.800 0.024 0.000 0.933 416 D HN 0.564 nan 8.370 nan 0.000 0.499 417 I N 0.119 120.611 120.570 -0.130 0.000 2.151 417 I HA -0.314 3.858 4.170 0.003 0.000 0.243 417 I C 1.872 177.773 176.117 -0.359 0.000 1.080 417 I CA 1.185 62.288 61.300 -0.330 0.000 1.339 417 I CB -0.216 37.424 38.000 -0.600 0.000 1.039 417 I HN -0.068 nan 8.210 nan 0.000 0.409 418 F N 0.549 120.504 119.950 0.009 0.000 2.234 418 F HA -0.130 4.399 4.527 0.003 0.000 0.296 418 F C 2.903 178.622 175.800 -0.136 0.000 1.089 418 F CA 1.165 59.100 58.000 -0.109 0.000 1.343 418 F CB -1.071 37.874 39.000 -0.092 0.000 1.040 418 F HN 0.091 nan 8.300 nan 0.000 0.498 419 S N -0.310 115.441 115.700 0.085 0.000 2.383 419 S HA -0.169 4.303 4.470 0.003 0.000 0.227 419 S C 1.601 176.199 174.600 -0.003 0.000 1.026 419 S CA 1.471 59.687 58.200 0.027 0.000 0.981 419 S CB -0.588 62.635 63.200 0.038 0.000 0.818 419 S HN 0.239 nan 8.310 nan 0.000 0.472 420 D N 2.491 122.882 120.400 -0.015 0.000 2.144 420 D HA 0.136 4.778 4.640 0.003 0.000 0.200 420 D C 2.261 178.547 176.300 -0.024 0.000 0.978 420 D CA 1.362 55.349 54.000 -0.022 0.000 0.833 420 D CB -0.703 40.078 40.800 -0.032 0.000 0.961 420 D HN 0.544 nan 8.370 nan 0.000 0.470 421 A N 0.609 123.405 122.820 -0.040 0.000 1.933 421 A HA -0.243 4.079 4.320 0.003 0.000 0.218 421 A C 2.132 179.717 177.584 0.003 0.000 1.175 421 A CA 1.837 53.865 52.037 -0.014 0.000 0.628 421 A CB -0.597 18.392 19.000 -0.018 0.000 0.814 421 A HN 0.164 nan 8.150 nan 0.000 0.444 422 Q N 0.403 120.175 119.800 -0.046 0.000 2.020 422 Q HA -0.163 4.179 4.340 0.003 0.000 0.202 422 Q C 2.153 178.163 176.000 0.017 0.000 0.982 422 Q CA 3.238 59.021 55.803 -0.033 0.000 0.838 422 Q CB -0.915 27.788 28.738 -0.058 0.000 0.899 422 Q HN 0.713 nan 8.270 nan 0.000 0.423 423 T N -3.006 111.553 114.554 0.008 0.000 2.737 423 T HA -0.119 4.233 4.350 0.003 0.000 0.265 423 T C 1.927 176.640 174.700 0.021 0.000 1.038 423 T CA 1.766 63.875 62.100 0.015 0.000 1.144 423 T CB -1.084 67.790 68.868 0.009 0.000 0.866 423 T HN 0.302 nan 8.240 nan 0.000 0.434 424 T N 2.074 116.637 114.554 0.015 0.000 2.759 424 T HA -0.085 4.267 4.350 0.003 0.000 0.269 424 T C 2.419 177.131 174.700 0.020 0.000 1.042 424 T CA 1.513 63.619 62.100 0.010 0.000 1.140 424 T CB -0.643 68.220 68.868 -0.009 0.000 0.864 424 T HN 0.476 nan 8.240 nan 0.000 0.455 425 S N 1.012 116.749 115.700 0.063 0.000 2.353 425 S HA -0.105 4.367 4.470 0.003 0.000 0.222 425 S C 2.372 176.994 174.600 0.037 0.000 1.035 425 S CA 1.118 59.375 58.200 0.096 0.000 1.025 425 S CB -0.639 62.758 63.200 0.328 0.000 0.902 425 S HN 0.300 nan 8.310 nan 0.000 0.440 426 V N 2.630 122.580 119.914 0.060 0.000 2.287 426 V HA -0.200 3.922 4.120 0.003 0.000 0.248 426 V C 2.052 178.164 176.094 0.029 0.000 1.053 426 V CA 1.949 64.278 62.300 0.048 0.000 1.027 426 V CB -0.806 31.050 31.823 0.056 0.000 0.646 426 V HN 0.372 nan 8.190 nan 0.000 0.447 427 D N -0.234 120.182 120.400 0.027 0.000 2.144 427 D HA -0.116 4.526 4.640 0.003 0.000 0.200 427 D C 2.291 178.615 176.300 0.039 0.000 0.978 427 D CA 1.721 55.739 54.000 0.030 0.000 0.833 427 D CB -0.419 40.396 40.800 0.025 0.000 0.961 427 D HN 0.402 nan 8.370 nan 0.000 0.470 428 T N 0.991 115.559 114.554 0.023 0.000 2.777 428 T HA -0.027 4.325 4.350 0.003 0.000 0.266 428 T C 2.228 176.968 174.700 0.066 0.000 1.040 428 T CA 0.435 62.566 62.100 0.053 0.000 1.141 428 T CB -0.201 68.662 68.868 -0.010 0.000 0.868 428 T HN 0.102 nan 8.240 nan 0.000 0.444 429 L N 0.468 121.650 121.223 -0.070 0.000 2.046 429 L HA -0.113 4.228 4.340 0.003 0.000 0.208 429 L C 2.620 179.527 176.870 0.061 0.000 1.077 429 L CA 1.448 56.220 54.840 -0.113 0.000 0.747 429 L CB -0.415 41.523 42.059 -0.202 0.000 0.896 429 L HN 0.207 nan 8.230 nan 0.000 0.432 430 K N -0.327 120.113 120.400 0.067 0.000 2.097 430 K HA -0.115 4.207 4.320 0.003 0.000 0.205 430 K C 1.866 178.523 176.600 0.095 0.000 1.050 430 K CA 1.185 57.521 56.287 0.082 0.000 0.938 430 K CB -0.185 32.351 32.500 0.060 0.000 0.718 430 K HN 0.262 nan 8.250 nan 0.000 0.442 431 N N 0.598 119.364 118.700 0.111 0.000 2.223 431 N HA -0.116 4.626 4.740 0.003 0.000 0.185 431 N C 1.320 176.880 175.510 0.084 0.000 1.016 431 N CA 1.124 54.227 53.050 0.089 0.000 0.863 431 N CB -0.244 38.293 38.487 0.084 0.000 0.983 431 N HN 0.134 nan 8.380 nan 0.000 0.429 432 F N 0.229 120.161 119.950 -0.030 0.000 2.771 432 F HA 0.111 4.640 4.527 0.003 0.000 0.299 432 F C 1.659 177.456 175.800 -0.006 0.000 1.177 432 F CA 0.330 58.313 58.000 -0.027 0.000 1.450 432 F CB -0.020 38.954 39.000 -0.043 0.000 1.114 432 F HN 0.124 nan 8.300 nan 0.000 0.587 433 G N 1.039 109.928 108.800 0.147 0.000 2.147 433 G HA2 -0.295 3.667 3.960 0.003 0.000 0.244 433 G HA3 -0.295 3.667 3.960 0.003 0.000 0.244 433 G C -0.009 174.969 174.900 0.129 0.000 1.005 433 G CA -0.132 45.028 45.100 0.100 0.000 0.713 433 G HN 0.264 nan 8.290 nan 0.000 0.515 434 L N 0.585 121.907 121.223 0.165 0.000 2.343 434 L HA 0.673 5.015 4.340 0.003 0.000 0.275 434 L C 1.065 178.043 176.870 0.180 0.000 1.056 434 L CA -0.662 54.294 54.840 0.193 0.000 0.804 434 L CB 1.813 44.009 42.059 0.228 0.000 1.203 434 L HN 0.178 nan 8.230 nan 0.000 0.440 435 S N 1.453 117.273 115.700 0.200 0.000 2.548 435 S HA 0.480 4.952 4.470 0.003 0.000 0.277 435 S C -0.494 174.239 174.600 0.221 0.000 1.315 435 S CA -0.553 57.747 58.200 0.167 0.000 1.050 435 S CB 0.523 63.798 63.200 0.125 0.000 0.918 435 S HN 0.323 nan 8.310 nan 0.000 0.497 436 V N 4.446 124.460 119.914 0.166 0.000 2.588 436 V HA 0.425 4.547 4.120 0.003 0.000 0.304 436 V C 0.671 176.840 176.094 0.126 0.000 1.042 436 V CA -0.865 61.542 62.300 0.179 0.000 0.877 436 V CB 1.463 33.371 31.823 0.141 0.000 0.996 436 V HN 0.986 nan 8.190 nan 0.000 0.425 437 S N 0.000 115.775 115.700 0.125 0.000 2.498 437 S HA 0.000 4.472 4.470 0.003 0.000 0.327 437 S CA 0.000 58.250 58.200 0.083 0.000 1.107 437 S CB 0.000 63.246 63.200 0.077 0.000 0.593 437 S HN 0.000 nan 8.310 nan 0.000 0.517