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 3hhz_1_N DATA FIRST_RESID 2 DATA SEQUENCE SVTVKRIIDN TVIVPKLPAN EDPVEYPADY FRKSKEIPLY INTTKSLSDL DATA SEQUENCE RGYVYQGLKS GNVSIIHVNS YLYGALKDIR GKLDKDWSSF GINIGKAGDT DATA SEQUENCE IGIFDLVSLK ALDGVLPDGV SDASRTSADD KWLPLYLLGL YRVGRTQMPE DATA SEQUENCE YRKKLMDGLT NQCKMINEQF EPLVPEGRDI FDVWGNDSNY TKIVAAVDMF DATA SEQUENCE FHMFKKHECA SFRYGTIVSR FKDCAALATF GHLCKITGMS TEDVTTWILN DATA SEQUENCE REVADEMVQM MLPGQEIDKA DSYMPYLIDF GLSSKSPYSS VKNPAFHFWG DATA SEQUENCE QLTALLLRST RARNARQPDD IEYTSLTTAG LLYAYAVGSS ADLAQQFCVG DATA SEQUENCE DNKYTPDDST GGLTTNAPPQ GRDVVEWLGW FEDQNRKPTP DMMQYAKRAV DATA SEQUENCE MSLQGLREKT IGKYAKSEFD K 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 V N 0.604 120.516 119.914 -0.003 0.000 5.548 3 V HA 0.809 4.928 4.120 -0.001 0.000 0.276 3 V C -0.344 175.748 176.094 -0.002 0.000 1.512 3 V CA 0.051 62.349 62.300 -0.003 0.000 0.718 3 V CB 0.756 32.578 31.823 -0.003 0.000 1.393 3 V HN 0.403 nan 8.190 nan 0.000 0.415 4 T N 1.147 115.700 114.554 -0.002 0.000 2.930 4 T HA 0.641 4.991 4.350 -0.001 0.000 0.313 4 T C -0.687 174.012 174.700 -0.001 0.000 1.019 4 T CA -0.183 61.916 62.100 -0.002 0.000 1.004 4 T CB 0.991 69.859 68.868 -0.002 0.000 0.987 4 T HN 0.625 nan 8.240 nan 0.000 0.456 5 V N 4.533 124.446 119.914 -0.001 0.000 2.539 5 V HA 0.673 4.792 4.120 -0.001 0.000 0.292 5 V C 0.018 176.112 176.094 -0.001 0.000 1.045 5 V CA -0.870 61.429 62.300 -0.001 0.000 0.945 5 V CB 1.361 33.184 31.823 -0.001 0.000 0.993 5 V HN 0.877 nan 8.190 nan 0.000 0.464 6 K N 2.321 122.721 120.400 -0.000 0.000 2.502 6 K HA 0.774 5.093 4.320 -0.001 0.000 0.257 6 K C -0.853 175.747 176.600 -0.000 0.000 0.938 6 K CA -1.200 55.087 56.287 -0.000 0.000 0.819 6 K CB 2.097 34.596 32.500 -0.000 0.000 1.333 6 K HN 0.366 nan 8.250 nan 0.000 0.434 7 R N 1.382 121.882 120.500 -0.000 0.000 2.679 7 R HA 0.165 4.504 4.340 -0.001 0.000 0.268 7 R C 0.320 176.620 176.300 0.000 0.000 1.044 7 R CA 0.305 56.406 56.100 0.000 0.000 1.105 7 R CB 0.159 30.459 30.300 0.000 0.000 0.989 7 R HN 0.881 nan 8.270 nan 0.000 0.447 8 I N 3.211 123.781 120.570 0.000 0.000 2.927 8 I HA -0.095 4.074 4.170 -0.001 0.000 0.268 8 I C 1.352 177.469 176.117 0.000 0.000 1.153 8 I CA 0.023 61.323 61.300 0.000 0.000 1.459 8 I CB -0.078 37.922 38.000 0.000 0.000 1.149 8 I HN 0.569 nan 8.210 nan 0.000 0.443 9 I N 2.033 122.603 120.570 0.000 0.000 2.127 9 I HA -0.283 3.886 4.170 -0.001 0.000 0.241 9 I C 2.044 178.161 176.117 0.000 0.000 1.075 9 I CA 2.152 63.453 61.300 0.000 0.000 1.334 9 I CB -1.269 36.731 38.000 0.000 0.000 1.040 9 I HN 0.428 nan 8.210 nan 0.000 0.405 10 D N -0.793 119.607 120.400 0.000 0.000 2.389 10 D HA -0.050 4.589 4.640 -0.001 0.000 0.206 10 D C 0.685 176.985 176.300 -0.000 0.000 1.055 10 D CA -0.030 53.970 54.000 0.000 0.000 0.856 10 D CB -0.692 40.108 40.800 0.000 0.000 0.957 10 D HN 0.449 nan 8.370 nan 0.000 0.509 11 N N -0.085 118.615 118.700 -0.000 0.000 2.663 11 N HA -0.169 4.571 4.740 -0.001 0.000 0.263 11 N C -1.366 174.144 175.510 -0.000 0.000 1.109 11 N CA 0.902 53.952 53.050 -0.000 0.000 0.701 11 N CB -1.147 37.340 38.487 -0.000 0.000 0.879 11 N HN 0.490 nan 8.380 nan 0.000 0.550 12 T N -2.083 112.471 114.554 -0.000 0.000 2.909 12 T HA 0.612 4.962 4.350 -0.001 0.000 0.299 12 T C 0.388 175.087 174.700 -0.000 0.000 1.073 12 T CA -0.707 61.393 62.100 -0.000 0.000 0.999 12 T CB 1.570 70.438 68.868 -0.000 0.000 1.098 12 T HN 0.127 nan 8.240 nan 0.000 0.477 13 V N 2.344 122.258 119.914 -0.000 0.000 3.332 13 V HA 0.364 4.483 4.120 -0.001 0.000 0.305 13 V C 0.515 176.609 176.094 -0.000 0.000 1.114 13 V CA -0.420 61.880 62.300 -0.001 0.000 1.194 13 V CB 0.283 32.106 31.823 -0.001 0.000 1.027 13 V HN 0.957 nan 8.190 nan 0.000 0.492 14 I N 1.466 122.036 120.570 -0.000 0.000 2.610 14 I HA 0.370 4.539 4.170 -0.001 0.000 0.289 14 I C -1.002 175.115 176.117 -0.001 0.000 1.163 14 I CA -0.525 60.775 61.300 -0.000 0.000 1.044 14 I CB 2.100 40.100 38.000 -0.000 0.000 1.251 14 I HN 0.355 nan 8.210 nan 0.000 0.424 15 V N 9.205 129.119 119.914 -0.001 0.000 2.247 15 V HA 0.297 4.417 4.120 -0.001 0.000 0.262 15 V C -1.982 174.111 176.094 -0.001 0.000 1.096 15 V CA -1.340 60.959 62.300 -0.001 0.000 0.895 15 V CB 0.403 32.226 31.823 -0.001 0.000 1.141 15 V HN 0.542 nan 8.190 nan 0.000 0.478 16 P HA 0.248 nan 4.420 nan 0.000 0.267 16 P C -0.668 176.631 177.300 -0.001 0.000 1.205 16 P CA 0.032 63.132 63.100 -0.001 0.000 0.765 16 P CB 0.679 32.379 31.700 -0.001 0.000 0.828 17 K N 2.729 123.128 120.400 -0.001 0.000 2.509 17 K HA 0.760 5.079 4.320 -0.001 0.000 0.266 17 K C -1.007 175.592 176.600 -0.001 0.000 0.987 17 K CA -1.214 55.072 56.287 -0.001 0.000 0.868 17 K CB 1.678 34.178 32.500 -0.001 0.000 1.421 17 K HN 0.314 nan 8.250 nan 0.000 0.444 18 L N -2.312 118.910 121.223 -0.002 0.000 2.445 18 L HA 0.576 4.915 4.340 -0.001 0.000 0.262 18 L C -2.771 174.098 176.870 -0.001 0.000 0.974 18 L CA -1.864 52.975 54.840 -0.001 0.000 0.822 18 L CB 0.321 42.379 42.059 -0.002 0.000 1.339 18 L HN 0.422 nan 8.230 nan 0.000 0.409 19 P HA 0.315 nan 4.420 nan 0.000 0.263 19 P C -0.717 176.583 177.300 -0.001 0.000 1.168 19 P CA 0.277 63.377 63.100 0.000 0.000 0.759 19 P CB 0.422 32.123 31.700 0.001 0.000 0.782 20 A N 2.988 125.808 122.820 -0.000 0.000 2.292 20 A HA 0.460 4.779 4.320 -0.001 0.000 0.319 20 A C 0.033 177.617 177.584 0.000 0.000 1.206 20 A CA -0.749 51.288 52.037 -0.001 0.000 0.835 20 A CB 0.374 19.374 19.000 -0.001 0.000 1.164 20 A HN 0.661 nan 8.150 nan 0.000 0.505 21 N N 2.467 121.167 118.700 -0.000 0.000 2.399 21 N HA 0.344 5.083 4.740 -0.001 0.000 0.295 21 N C -0.274 175.236 175.510 0.001 0.000 1.048 21 N CA -0.432 52.618 53.050 0.001 0.000 0.886 21 N CB 2.102 40.590 38.487 0.001 0.000 1.185 21 N HN 0.548 nan 8.380 nan 0.000 0.487 22 E N 0.712 120.914 120.200 0.002 0.000 2.068 22 E HA 0.052 4.402 4.350 -0.001 0.000 0.201 22 E C -0.724 175.878 176.600 0.002 0.000 0.947 22 E CA 0.341 56.743 56.400 0.002 0.000 0.909 22 E CB -0.221 29.482 29.700 0.004 0.000 1.015 22 E HN 0.697 nan 8.360 nan 0.000 0.484 23 D N 1.141 121.543 120.400 0.003 0.000 2.779 23 D HA -0.143 4.496 4.640 -0.001 0.000 0.223 23 D C -2.396 173.904 176.300 -0.000 0.000 1.227 23 D CA 0.367 54.369 54.000 0.003 0.000 0.653 23 D CB -0.968 39.833 40.800 0.002 0.000 0.973 23 D HN 0.120 nan 8.370 nan 0.000 0.402 24 P HA 0.210 nan 4.420 nan 0.000 0.277 24 P C 0.021 177.317 177.300 -0.007 0.000 1.276 24 P CA -0.869 62.233 63.100 0.004 0.000 0.788 24 P CB 0.572 32.281 31.700 0.016 0.000 1.114 25 V N -3.194 116.712 119.914 -0.014 0.000 3.036 25 V HA 0.451 4.570 4.120 -0.001 0.000 0.308 25 V C -0.119 175.951 176.094 -0.040 0.000 1.070 25 V CA -0.425 61.832 62.300 -0.073 0.000 1.056 25 V CB 0.584 32.309 31.823 -0.162 0.000 1.084 25 V HN 0.376 nan 8.190 nan 0.000 0.471 26 E N 1.306 121.437 120.200 -0.114 0.000 2.185 26 E HA 0.428 4.777 4.350 -0.001 0.000 0.261 26 E C -1.840 174.692 176.600 -0.114 0.000 0.879 26 E CA -0.432 55.949 56.400 -0.032 0.000 0.756 26 E CB 1.959 31.660 29.700 0.002 0.000 1.152 26 E HN 0.765 nan 8.360 nan 0.000 0.416 27 Y N 3.125 123.417 120.300 -0.014 0.000 2.313 27 Y HA 0.160 4.709 4.550 -0.001 0.000 0.332 27 Y C -1.200 174.715 175.900 0.026 0.000 1.071 27 Y CA -1.901 56.197 58.100 -0.003 0.000 1.169 27 Y CB 0.993 39.453 38.460 -0.001 0.000 1.192 27 Y HN 0.473 nan 8.280 nan 0.000 0.487 28 P HA -0.058 nan 4.420 nan 0.000 0.233 28 P C 0.646 177.852 177.300 -0.157 0.000 1.167 28 P CA 1.138 64.219 63.100 -0.033 0.000 0.770 28 P CB 0.332 31.963 31.700 -0.115 0.000 0.837 29 A N 0.037 122.824 122.820 -0.055 0.000 2.081 29 A HA -0.019 4.301 4.320 -0.001 0.000 0.214 29 A C 1.729 179.353 177.584 0.065 0.000 1.158 29 A CA 0.842 52.814 52.037 -0.109 0.000 0.724 29 A CB -0.683 18.357 19.000 0.067 0.000 0.826 29 A HN -0.010 nan 8.150 nan 0.000 0.463 30 D N -1.278 119.194 120.400 0.121 0.000 2.178 30 D HA -0.129 4.510 4.640 -0.001 0.000 0.202 30 D C 1.475 177.865 176.300 0.150 0.000 0.974 30 D CA 1.070 55.138 54.000 0.114 0.000 0.841 30 D CB -0.421 40.440 40.800 0.102 0.000 0.953 30 D HN 0.576 nan 8.370 nan 0.000 0.478 31 Y N 0.732 121.075 120.300 0.071 0.000 2.069 31 Y HA -0.326 4.224 4.550 -0.001 0.000 0.278 31 Y C 1.834 177.759 175.900 0.042 0.000 1.175 31 Y CA 1.656 59.782 58.100 0.044 0.000 1.134 31 Y CB -0.544 37.932 38.460 0.027 0.000 0.965 31 Y HN -0.119 nan 8.280 nan 0.000 0.498 32 F N 0.424 120.417 119.950 0.072 0.000 2.269 32 F HA -0.111 4.415 4.527 -0.001 0.000 0.301 32 F C 2.300 178.063 175.800 -0.062 0.000 1.082 32 F CA 1.419 59.422 58.000 0.005 0.000 1.360 32 F CB -0.585 38.427 39.000 0.019 0.000 1.041 32 F HN 0.040 nan 8.300 nan 0.000 0.512 33 R N -0.077 120.497 120.500 0.124 0.000 2.235 33 R HA -0.107 4.233 4.340 -0.001 0.000 0.213 33 R C 2.057 178.335 176.300 -0.037 0.000 1.059 33 R CA 0.954 57.078 56.100 0.041 0.000 0.997 33 R CB -0.163 30.160 30.300 0.039 0.000 0.884 33 R HN 0.290 nan 8.270 nan 0.000 0.462 34 K N -0.053 120.279 120.400 -0.113 0.000 2.121 34 K HA 0.047 4.366 4.320 -0.001 0.000 0.203 34 K C 0.077 176.543 176.600 -0.224 0.000 1.041 34 K CA 0.669 56.855 56.287 -0.169 0.000 0.969 34 K CB 0.485 32.859 32.500 -0.211 0.000 0.799 34 K HN -0.063 nan 8.250 nan 0.000 0.456 35 S N 0.551 116.029 115.700 -0.369 0.000 2.680 35 S HA 0.264 4.733 4.470 -0.001 0.000 0.262 35 S C -1.254 173.089 174.600 -0.429 0.000 1.138 35 S CA -0.721 57.264 58.200 -0.358 0.000 1.072 35 S CB 0.988 63.969 63.200 -0.365 0.000 1.097 35 S HN 0.210 nan 8.310 nan 0.000 0.468 36 K N 3.705 123.940 120.400 -0.275 0.000 3.322 36 K HA 0.116 4.435 4.320 -0.001 0.000 0.291 36 K C 0.111 176.549 176.600 -0.271 0.000 1.131 36 K CA 0.168 56.279 56.287 -0.294 0.000 1.185 36 K CB -0.345 32.087 32.500 -0.114 0.000 1.338 36 K HN 0.726 nan 8.250 nan 0.000 0.380 37 E N 0.243 120.284 120.200 -0.265 0.000 2.375 37 E HA 0.275 4.624 4.350 -0.001 0.000 0.280 37 E C -0.825 175.711 176.600 -0.106 0.000 0.972 37 E CA -1.062 55.232 56.400 -0.176 0.000 0.782 37 E CB 0.991 30.614 29.700 -0.128 0.000 1.229 37 E HN 0.137 nan 8.360 nan 0.000 0.439 38 I N -2.038 118.480 120.570 -0.086 0.000 2.412 38 I HA 0.481 4.651 4.170 -0.001 0.000 0.296 38 I C -2.503 173.563 176.117 -0.084 0.000 0.987 38 I CA -2.876 58.414 61.300 -0.018 0.000 1.180 38 I CB 1.316 39.355 38.000 0.065 0.000 1.340 38 I HN 0.210 nan 8.210 nan 0.000 0.455 39 P HA 0.173 nan 4.420 nan 0.000 0.258 39 P C -0.452 176.648 177.300 -0.334 0.000 1.563 39 P CA 0.261 63.135 63.100 -0.377 0.000 1.241 39 P CB -0.019 31.607 31.700 -0.123 0.000 1.811 40 L N 3.318 124.347 121.223 -0.324 0.000 2.598 40 L HA 0.204 4.544 4.340 -0.001 0.000 0.241 40 L C -0.036 176.729 176.870 -0.175 0.000 1.244 40 L CA -0.673 54.081 54.840 -0.144 0.000 1.198 40 L CB -0.454 41.604 42.059 -0.001 0.000 1.448 40 L HN 0.286 nan 8.230 nan 0.000 0.406 41 Y N 1.847 122.152 120.300 0.007 0.000 2.573 41 Y HA 0.107 4.656 4.550 -0.001 0.000 0.346 41 Y C 0.743 176.620 175.900 -0.039 0.000 1.198 41 Y CA -0.592 57.496 58.100 -0.020 0.000 1.627 41 Y CB -0.415 38.039 38.460 -0.010 0.000 1.457 41 Y HN 0.200 nan 8.280 nan 0.000 0.483 42 I N 2.647 123.231 120.570 0.022 0.000 2.441 42 I HA 0.114 4.283 4.170 -0.001 0.000 0.287 42 I C 0.356 176.443 176.117 -0.051 0.000 1.049 42 I CA -0.722 60.536 61.300 -0.070 0.000 1.381 42 I CB 0.342 38.160 38.000 -0.303 0.000 1.409 42 I HN 0.480 nan 8.210 nan 0.000 0.523 43 N N 2.797 121.480 118.700 -0.028 0.000 2.290 43 N HA 0.129 4.868 4.740 -0.001 0.000 0.269 43 N C 0.253 175.737 175.510 -0.042 0.000 1.295 43 N CA -0.329 52.715 53.050 -0.011 0.000 0.932 43 N CB -0.046 38.458 38.487 0.030 0.000 1.128 43 N HN 0.720 nan 8.380 nan 0.000 0.532 44 T N -2.169 112.377 114.554 -0.013 0.000 2.946 44 T HA 0.024 4.374 4.350 -0.001 0.000 0.312 44 T C -0.087 174.567 174.700 -0.076 0.000 1.066 44 T CA -0.418 61.662 62.100 -0.033 0.000 1.138 44 T CB -0.329 68.540 68.868 0.001 0.000 1.014 44 T HN 0.332 nan 8.240 nan 0.000 0.544 45 T N 3.571 118.073 114.554 -0.087 0.000 2.738 45 T HA 0.391 4.741 4.350 -0.001 0.000 0.294 45 T C 0.052 174.696 174.700 -0.092 0.000 0.914 45 T CA -0.577 61.464 62.100 -0.099 0.000 1.052 45 T CB 0.069 68.885 68.868 -0.088 0.000 0.897 45 T HN 0.650 nan 8.240 nan 0.000 0.522 46 K N 2.387 122.699 120.400 -0.147 0.000 2.640 46 K HA 0.418 4.738 4.320 -0.001 0.000 0.245 46 K C -0.531 175.957 176.600 -0.188 0.000 0.962 46 K CA -0.353 55.840 56.287 -0.157 0.000 0.896 46 K CB 0.608 32.976 32.500 -0.219 0.000 1.147 46 K HN 0.442 nan 8.250 nan 0.000 0.445 47 S N 2.976 118.638 115.700 -0.063 0.000 3.551 47 S HA -0.155 4.315 4.470 -0.001 0.000 0.547 47 S C 0.441 175.031 174.600 -0.018 0.000 0.699 47 S CA 0.399 58.591 58.200 -0.013 0.000 1.399 47 S CB -0.930 62.306 63.200 0.060 0.000 0.922 47 S HN 0.695 nan 8.310 nan 0.000 0.818 48 L N 2.301 123.528 121.223 0.006 0.000 2.313 48 L HA 0.172 4.512 4.340 -0.001 0.000 0.214 48 L C 1.902 178.808 176.870 0.059 0.000 1.119 48 L CA 2.200 57.058 54.840 0.030 0.000 0.809 48 L CB 0.035 42.110 42.059 0.028 0.000 0.933 48 L HN 0.655 nan 8.230 nan 0.000 0.449 49 S N -2.158 113.576 115.700 0.056 0.000 2.603 49 S HA 0.145 4.614 4.470 -0.001 0.000 0.232 49 S C 0.572 175.217 174.600 0.075 0.000 1.016 49 S CA -0.156 58.085 58.200 0.069 0.000 0.976 49 S CB 0.002 63.234 63.200 0.052 0.000 0.921 49 S HN 0.413 nan 8.310 nan 0.000 0.516 50 D N 1.415 121.862 120.400 0.078 0.000 2.535 50 D HA 0.191 4.831 4.640 -0.001 0.000 0.229 50 D C 1.152 177.537 176.300 0.142 0.000 1.238 50 D CA 0.042 54.098 54.000 0.094 0.000 0.824 50 D CB 0.677 41.529 40.800 0.087 0.000 1.045 50 D HN 0.374 nan 8.370 nan 0.000 0.500 51 L N -0.096 121.195 121.223 0.114 0.000 2.362 51 L HA 0.048 4.388 4.340 -0.001 0.000 0.219 51 L C 1.101 178.017 176.870 0.077 0.000 1.134 51 L CA 0.526 55.422 54.840 0.094 0.000 0.807 51 L CB -1.268 40.862 42.059 0.118 0.000 0.927 51 L HN -0.067 nan 8.230 nan 0.000 0.447 52 R N 0.420 120.969 120.500 0.082 0.000 2.442 52 R HA 0.518 4.857 4.340 -0.001 0.000 0.291 52 R C 1.017 177.356 176.300 0.065 0.000 1.069 52 R CA 0.292 56.433 56.100 0.068 0.000 1.022 52 R CB 0.224 30.573 30.300 0.082 0.000 0.976 52 R HN 0.223 nan 8.270 nan 0.000 0.443 53 G N 1.892 110.735 108.800 0.072 0.000 2.336 53 G HA2 -0.410 3.549 3.960 -0.001 0.000 0.233 53 G HA3 -0.410 3.549 3.960 -0.001 0.000 0.233 53 G C 0.606 175.531 174.900 0.042 0.000 1.053 53 G CA 0.412 45.514 45.100 0.004 0.000 0.625 53 G HN 0.734 nan 8.290 nan 0.000 0.511 54 Y N 1.468 121.752 120.300 -0.025 0.000 2.181 54 Y HA 0.184 4.733 4.550 -0.001 0.000 0.288 54 Y C 1.773 177.662 175.900 -0.017 0.000 1.146 54 Y CA 2.178 60.257 58.100 -0.035 0.000 1.164 54 Y CB 0.279 38.696 38.460 -0.071 0.000 0.982 54 Y HN 0.623 nan 8.280 nan 0.000 0.515 55 V N -3.149 116.853 119.914 0.146 0.000 2.487 55 V HA 0.379 4.498 4.120 -0.001 0.000 0.298 55 V C -1.113 175.025 176.094 0.074 0.000 1.028 55 V CA -0.733 61.594 62.300 0.044 0.000 0.860 55 V CB 1.345 33.123 31.823 -0.075 0.000 0.991 55 V HN 0.175 nan 8.190 nan 0.000 0.427 56 Y N 3.031 123.276 120.300 -0.090 0.000 3.167 56 Y HA 0.338 4.887 4.550 -0.001 0.000 0.257 56 Y C 0.026 175.881 175.900 -0.074 0.000 1.041 56 Y CA -0.198 57.845 58.100 -0.095 0.000 1.250 56 Y CB 0.804 39.222 38.460 -0.070 0.000 1.274 56 Y HN 0.821 nan 8.280 nan 0.000 0.651 57 Q N -0.682 119.108 119.800 -0.017 0.000 3.112 57 Q HA 0.436 4.776 4.340 -0.001 0.000 0.300 57 Q C 0.545 176.517 176.000 -0.047 0.000 0.760 57 Q CA 0.262 56.057 55.803 -0.014 0.000 0.979 57 Q CB 0.704 29.458 28.738 0.027 0.000 1.512 57 Q HN 0.320 nan 8.270 nan 0.000 0.378 58 G N 0.180 108.918 108.800 -0.104 0.000 3.324 58 G HA2 0.323 4.282 3.960 -0.001 0.000 0.251 58 G HA3 0.323 4.282 3.960 -0.001 0.000 0.251 58 G C 0.600 175.467 174.900 -0.054 0.000 1.072 58 G CA -0.215 44.824 45.100 -0.101 0.000 0.787 58 G HN 0.411 nan 8.290 nan 0.000 0.537 59 L N -2.283 118.908 121.223 -0.053 0.000 2.878 59 L HA 0.506 4.846 4.340 -0.001 0.000 0.253 59 L C 1.883 178.729 176.870 -0.039 0.000 1.135 59 L CA 0.001 54.819 54.840 -0.037 0.000 0.943 59 L CB 0.245 42.270 42.059 -0.057 0.000 1.307 59 L HN 0.100 nan 8.230 nan 0.000 0.545 60 K N -0.616 119.776 120.400 -0.013 0.000 2.418 60 K HA 0.257 4.577 4.320 -0.001 0.000 0.208 60 K C 1.853 178.473 176.600 0.034 0.000 1.261 60 K CA 0.673 56.970 56.287 0.017 0.000 0.874 60 K CB -0.244 32.274 32.500 0.029 0.000 1.451 60 K HN -0.001 nan 8.250 nan 0.000 0.466 61 S N -0.169 115.549 115.700 0.031 0.000 2.483 61 S HA 0.184 4.653 4.470 -0.001 0.000 0.221 61 S C 1.235 175.860 174.600 0.043 0.000 1.030 61 S CA 0.709 58.932 58.200 0.038 0.000 0.925 61 S CB -0.193 63.027 63.200 0.033 0.000 0.795 61 S HN 0.684 nan 8.310 nan 0.000 0.511 62 G N 2.351 111.176 108.800 0.041 0.000 2.176 62 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.252 62 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.252 62 G C -0.068 174.868 174.900 0.059 0.000 1.024 62 G CA 0.347 45.489 45.100 0.070 0.000 0.755 62 G HN 0.849 nan 8.290 nan 0.000 0.507 63 N N -1.005 117.715 118.700 0.033 0.000 3.250 63 N HA 0.428 5.168 4.740 -0.001 0.000 0.307 63 N C -0.203 175.317 175.510 0.016 0.000 1.355 63 N CA -0.191 52.875 53.050 0.027 0.000 1.192 63 N CB 1.638 40.138 38.487 0.023 0.000 1.478 63 N HN 0.406 nan 8.380 nan 0.000 0.543 64 V N 0.221 120.141 119.914 0.010 0.000 2.577 64 V HA 0.432 4.552 4.120 -0.001 0.000 0.303 64 V C -0.591 175.489 176.094 -0.024 0.000 1.042 64 V CA -0.738 61.554 62.300 -0.012 0.000 0.872 64 V CB 1.863 33.655 31.823 -0.051 0.000 0.998 64 V HN 0.466 nan 8.190 nan 0.000 0.423 65 S N 4.584 120.257 115.700 -0.045 0.000 2.562 65 S HA 0.291 4.760 4.470 -0.001 0.000 0.275 65 S C 1.000 175.532 174.600 -0.113 0.000 1.281 65 S CA -0.332 57.825 58.200 -0.072 0.000 1.045 65 S CB 1.106 64.247 63.200 -0.099 0.000 0.962 65 S HN 0.811 nan 8.310 nan 0.000 0.503 66 I N 5.805 126.315 120.570 -0.099 0.000 2.502 66 I HA -0.152 4.017 4.170 -0.001 0.000 0.258 66 I C 1.538 177.581 176.117 -0.122 0.000 1.172 66 I CA 1.126 62.346 61.300 -0.134 0.000 1.430 66 I CB -0.216 37.721 38.000 -0.104 0.000 1.086 66 I HN 0.692 nan 8.210 nan 0.000 0.440 67 I N 0.068 120.549 120.570 -0.148 0.000 2.151 67 I HA -0.340 3.829 4.170 -0.001 0.000 0.243 67 I C 2.229 178.312 176.117 -0.055 0.000 1.080 67 I CA 1.994 63.202 61.300 -0.154 0.000 1.339 67 I CB -1.898 35.924 38.000 -0.296 0.000 1.039 67 I HN 0.423 nan 8.210 nan 0.000 0.409 68 H N -0.489 118.565 119.070 -0.027 0.000 2.562 68 H HA 0.092 4.647 4.556 -0.001 0.000 0.267 68 H C 2.049 177.359 175.328 -0.030 0.000 0.959 68 H CA 0.456 56.480 56.048 -0.040 0.000 1.204 68 H CB 0.416 30.175 29.762 -0.006 0.000 1.430 68 H HN 0.223 nan 8.280 nan 0.000 0.545 69 V N -0.841 119.092 119.914 0.031 0.000 2.951 69 V HA -0.102 4.018 4.120 -0.001 0.000 0.255 69 V C 1.858 177.943 176.094 -0.015 0.000 1.088 69 V CA 1.464 63.743 62.300 -0.035 0.000 1.109 69 V CB -0.318 31.389 31.823 -0.193 0.000 0.724 69 V HN 0.277 nan 8.190 nan 0.000 0.471 70 N N 1.879 120.565 118.700 -0.022 0.000 2.109 70 N HA -0.132 4.607 4.740 -0.001 0.000 0.188 70 N C 1.892 177.462 175.510 0.100 0.000 1.034 70 N CA 2.023 55.100 53.050 0.046 0.000 0.846 70 N CB -0.381 38.134 38.487 0.047 0.000 1.010 70 N HN 0.434 nan 8.380 nan 0.000 0.425 71 S N -0.732 115.021 115.700 0.089 0.000 2.399 71 S HA -0.135 4.334 4.470 -0.001 0.000 0.231 71 S C 1.602 176.264 174.600 0.103 0.000 1.022 71 S CA 0.756 58.999 58.200 0.072 0.000 0.983 71 S CB -0.600 62.624 63.200 0.039 0.000 0.803 71 S HN 0.542 nan 8.310 nan 0.000 0.480 72 Y N 2.339 122.639 120.300 0.000 0.000 2.333 72 Y HA -0.010 4.540 4.550 -0.001 0.000 0.290 72 Y C 1.561 177.483 175.900 0.037 0.000 1.144 72 Y CA 0.954 59.052 58.100 -0.003 0.000 1.228 72 Y CB -0.441 38.003 38.460 -0.026 0.000 0.985 72 Y HN 0.171 nan 8.280 nan 0.000 0.542 73 L N -0.960 120.224 121.223 -0.066 0.000 2.465 73 L HA -0.143 4.197 4.340 -0.001 0.000 0.224 73 L C 1.920 178.830 176.870 0.068 0.000 1.145 73 L CA 0.832 55.615 54.840 -0.096 0.000 0.834 73 L CB -0.629 41.460 42.059 0.050 0.000 0.944 73 L HN 0.290 nan 8.230 nan 0.000 0.451 74 Y N 0.634 120.885 120.300 -0.082 0.000 2.176 74 Y HA -0.029 4.520 4.550 -0.001 0.000 0.291 74 Y C 2.377 178.131 175.900 -0.243 0.000 1.122 74 Y CA 1.500 59.442 58.100 -0.264 0.000 1.128 74 Y CB -0.364 37.861 38.460 -0.392 0.000 1.005 74 Y HN 0.024 nan 8.280 nan 0.000 0.509 75 G N 0.044 108.801 108.800 -0.071 0.000 2.421 75 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.216 75 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.216 75 G C 1.784 176.565 174.900 -0.197 0.000 1.171 75 G CA 0.998 46.030 45.100 -0.114 0.000 0.775 75 G HN 0.581 nan 8.290 nan 0.000 0.543 76 A N 0.268 122.879 122.820 -0.348 0.000 1.972 76 A HA 0.187 4.506 4.320 -0.001 0.000 0.219 76 A C 1.711 179.215 177.584 -0.134 0.000 1.169 76 A CA 0.638 52.481 52.037 -0.324 0.000 0.635 76 A CB -0.281 18.271 19.000 -0.747 0.000 0.810 76 A HN 0.338 nan 8.150 nan 0.000 0.446 77 L N 0.025 121.180 121.223 -0.114 0.000 2.648 77 L HA 0.174 4.514 4.340 -0.001 0.000 0.238 77 L C 1.407 178.285 176.870 0.013 0.000 1.316 77 L CA -0.176 54.681 54.840 0.028 0.000 1.241 77 L CB -0.009 42.095 42.059 0.075 0.000 1.499 77 L HN 0.364 nan 8.230 nan 0.000 0.411 78 K N 1.293 121.675 120.400 -0.031 0.000 2.217 78 K HA -0.104 4.216 4.320 -0.001 0.000 0.202 78 K C 0.647 177.236 176.600 -0.019 0.000 1.051 78 K CA 0.489 56.738 56.287 -0.064 0.000 0.952 78 K CB 0.196 32.670 32.500 -0.043 0.000 0.736 78 K HN 0.590 nan 8.250 nan 0.000 0.453 79 D N 1.998 122.427 120.400 0.049 0.000 2.612 79 D HA -0.181 4.459 4.640 -0.001 0.000 0.260 79 D C 0.634 176.903 176.300 -0.052 0.000 1.315 79 D CA 0.355 54.396 54.000 0.068 0.000 1.376 79 D CB -0.281 40.646 40.800 0.210 0.000 1.147 79 D HN 0.305 nan 8.370 nan 0.000 0.521 80 I N 0.685 121.221 120.570 -0.056 0.000 3.528 80 I HA -0.127 4.043 4.170 -0.001 0.000 0.298 80 I C 0.780 176.846 176.117 -0.085 0.000 1.281 80 I CA -0.076 61.162 61.300 -0.103 0.000 1.269 80 I CB -0.150 37.815 38.000 -0.058 0.000 1.013 80 I HN 0.041 nan 8.210 nan 0.000 0.512 81 R N 1.379 121.858 120.500 -0.036 0.000 2.539 81 R HA 0.561 4.900 4.340 -0.001 0.000 0.275 81 R C -0.014 176.313 176.300 0.046 0.000 1.077 81 R CA 0.159 56.281 56.100 0.036 0.000 1.097 81 R CB 0.783 31.182 30.300 0.166 0.000 1.018 81 R HN 0.296 nan 8.270 nan 0.000 0.483 82 G N 2.403 111.248 108.800 0.075 0.000 2.169 82 G HA2 0.020 3.979 3.960 -0.001 0.000 0.286 82 G HA3 0.020 3.979 3.960 -0.001 0.000 0.286 82 G C -0.814 174.118 174.900 0.053 0.000 1.742 82 G CA -0.844 44.339 45.100 0.137 0.000 0.904 82 G HN 0.222 nan 8.290 nan 0.000 0.735 83 K N 0.656 120.998 120.400 -0.098 0.000 2.273 83 K HA 0.758 5.077 4.320 -0.001 0.000 0.240 83 K C 0.016 176.709 176.600 0.155 0.000 1.056 83 K CA -0.441 55.751 56.287 -0.159 0.000 0.910 83 K CB 1.045 33.192 32.500 -0.588 0.000 1.196 83 K HN 0.556 nan 8.250 nan 0.000 0.509 84 L N 0.379 121.681 121.223 0.131 0.000 2.735 84 L HA 0.095 4.434 4.340 -0.001 0.000 0.258 84 L C -0.609 176.335 176.870 0.123 0.000 0.920 84 L CA -0.218 54.739 54.840 0.194 0.000 0.958 84 L CB 2.182 44.310 42.059 0.116 0.000 1.499 84 L HN 0.596 nan 8.230 nan 0.000 0.441 85 D N 1.702 122.181 120.400 0.131 0.000 2.417 85 D HA 0.150 4.789 4.640 -0.001 0.000 0.207 85 D C 0.237 176.574 176.300 0.061 0.000 1.075 85 D CA 0.406 54.456 54.000 0.082 0.000 0.851 85 D CB 1.628 42.481 40.800 0.088 0.000 0.976 85 D HN 0.329 nan 8.370 nan 0.000 0.505 86 K N 0.256 120.694 120.400 0.063 0.000 2.092 86 K HA 0.235 4.554 4.320 -0.001 0.000 0.252 86 K C -1.339 175.311 176.600 0.083 0.000 0.988 86 K CA -0.602 55.721 56.287 0.060 0.000 0.837 86 K CB 1.536 34.066 32.500 0.050 0.000 1.493 86 K HN -0.303 nan 8.250 nan 0.000 0.449 87 D N -0.369 120.087 120.400 0.094 0.000 2.348 87 D HA 0.237 4.876 4.640 -0.001 0.000 0.249 87 D C -1.282 175.154 176.300 0.227 0.000 1.110 87 D CA 0.217 54.296 54.000 0.132 0.000 0.967 87 D CB 0.479 41.335 40.800 0.094 0.000 1.139 87 D HN 0.256 nan 8.370 nan 0.000 0.466 88 W N 1.033 122.331 121.300 -0.003 0.000 2.533 88 W HA 0.435 5.094 4.660 -0.001 0.000 0.291 88 W C -1.380 175.132 176.519 -0.013 0.000 1.013 88 W CA -0.744 56.587 57.345 -0.024 0.000 1.436 88 W CB 0.590 30.036 29.460 -0.024 0.000 1.291 88 W HN 0.081 nan 8.180 nan 0.000 0.396 89 S N 2.717 118.353 115.700 -0.106 0.000 2.532 89 S HA 0.656 5.125 4.470 -0.001 0.000 0.299 89 S C -0.888 173.557 174.600 -0.258 0.000 1.105 89 S CA -0.723 57.379 58.200 -0.163 0.000 1.018 89 S CB 2.111 65.284 63.200 -0.046 0.000 1.021 89 S HN 0.151 nan 8.310 nan 0.000 0.483 90 S N 1.628 117.192 115.700 -0.227 0.000 2.707 90 S HA 0.592 5.062 4.470 -0.001 0.000 0.303 90 S C -0.150 174.430 174.600 -0.034 0.000 1.132 90 S CA -0.635 57.401 58.200 -0.273 0.000 1.046 90 S CB -0.382 62.582 63.200 -0.394 0.000 1.004 90 S HN 0.721 nan 8.310 nan 0.000 0.483 91 F N 2.970 122.798 119.950 -0.204 0.000 3.059 91 F HA -0.283 4.243 4.527 -0.001 0.000 0.290 91 F C 1.523 177.185 175.800 -0.229 0.000 0.786 91 F CA 1.296 59.076 58.000 -0.367 0.000 1.060 91 F CB -1.432 36.919 39.000 -1.082 0.000 1.327 91 F HN 0.963 nan 8.300 nan 0.000 0.409 92 G N -0.610 108.253 108.800 0.106 0.000 2.421 92 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.188 92 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.188 92 G C 0.023 175.034 174.900 0.184 0.000 1.001 92 G CA -0.209 44.984 45.100 0.154 0.000 0.693 92 G HN 0.325 nan 8.290 nan 0.000 0.479 93 I N 2.767 123.487 120.570 0.250 0.000 2.306 93 I HA 0.304 4.474 4.170 -0.001 0.000 0.288 93 I C -0.579 175.596 176.117 0.097 0.000 1.036 93 I CA -0.939 60.474 61.300 0.189 0.000 1.221 93 I CB 0.866 39.010 38.000 0.240 0.000 1.385 93 I HN -0.042 nan 8.210 nan 0.000 0.472 94 N N 6.600 125.337 118.700 0.062 0.000 2.520 94 N HA 0.286 5.025 4.740 -0.001 0.000 0.273 94 N C 0.429 175.968 175.510 0.049 0.000 1.155 94 N CA -0.168 52.905 53.050 0.038 0.000 0.967 94 N CB 1.418 39.932 38.487 0.046 0.000 1.092 94 N HN 0.396 nan 8.380 nan 0.000 0.457 95 I N -0.169 120.433 120.570 0.053 0.000 6.401 95 I HA 0.304 4.474 4.170 -0.001 0.000 0.229 95 I C 1.385 177.584 176.117 0.137 0.000 0.840 95 I CA -0.101 61.263 61.300 0.106 0.000 1.828 95 I CB -1.151 36.943 38.000 0.157 0.000 1.374 95 I HN 0.401 nan 8.210 nan 0.000 0.466 96 G N 2.581 111.499 108.800 0.197 0.000 2.339 96 G HA2 0.349 4.309 3.960 -0.001 0.000 0.287 96 G HA3 0.349 4.309 3.960 -0.001 0.000 0.287 96 G C -0.062 174.924 174.900 0.143 0.000 1.163 96 G CA -0.429 44.763 45.100 0.152 0.000 0.872 96 G HN 0.435 nan 8.290 nan 0.000 0.464 97 K N 1.584 122.044 120.400 0.101 0.000 2.138 97 K HA 0.600 4.919 4.320 -0.001 0.000 0.251 97 K C 0.422 177.070 176.600 0.079 0.000 1.015 97 K CA -0.395 55.944 56.287 0.087 0.000 0.917 97 K CB 0.855 33.394 32.500 0.064 0.000 1.021 97 K HN 0.449 nan 8.250 nan 0.000 0.485 98 A N 0.531 123.394 122.820 0.070 0.000 2.598 98 A HA 0.274 4.594 4.320 -0.001 0.000 0.239 98 A C 1.223 178.838 177.584 0.051 0.000 1.032 98 A CA 0.865 52.938 52.037 0.061 0.000 0.760 98 A CB -1.364 17.666 19.000 0.050 0.000 0.946 98 A HN 1.240 nan 8.150 nan 0.000 0.512 99 G N 1.906 110.736 108.800 0.050 0.000 2.198 99 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.257 99 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.257 99 G C -0.353 174.570 174.900 0.037 0.000 1.042 99 G CA 0.380 45.503 45.100 0.038 0.000 0.791 99 G HN 0.956 nan 8.290 nan 0.000 0.502 100 D N -0.879 119.550 120.400 0.049 0.000 2.819 100 D HA 0.584 5.223 4.640 -0.001 0.000 0.232 100 D C 0.284 176.616 176.300 0.053 0.000 1.160 100 D CA 0.158 54.186 54.000 0.046 0.000 0.858 100 D CB 1.798 42.629 40.800 0.050 0.000 1.610 100 D HN 0.082 nan 8.370 nan 0.000 0.481 101 T N 0.764 115.342 114.554 0.040 0.000 2.828 101 T HA 0.637 4.987 4.350 -0.001 0.000 0.290 101 T C 0.211 174.934 174.700 0.040 0.000 1.019 101 T CA -0.203 61.919 62.100 0.037 0.000 1.031 101 T CB 0.214 69.093 68.868 0.019 0.000 1.001 101 T HN 0.370 nan 8.240 nan 0.000 0.531 102 I N -0.047 120.538 120.570 0.026 0.000 2.994 102 I HA 0.813 4.982 4.170 -0.001 0.000 0.306 102 I C 0.365 176.413 176.117 -0.115 0.000 1.195 102 I CA -1.506 59.799 61.300 0.008 0.000 1.001 102 I CB 1.861 39.909 38.000 0.080 0.000 1.244 102 I HN 0.717 nan 8.210 nan 0.000 0.437 103 G N 1.617 110.335 108.800 -0.136 0.000 2.557 103 G HA2 0.568 4.528 3.960 -0.001 0.000 0.302 103 G HA3 0.568 4.528 3.960 -0.001 0.000 0.302 103 G C -0.192 174.415 174.900 -0.489 0.000 1.311 103 G CA -0.742 44.200 45.100 -0.263 0.000 1.030 103 G HN 0.806 nan 8.290 nan 0.000 0.509 104 I N -0.851 119.394 120.570 -0.542 0.000 3.889 104 I HA 0.424 4.593 4.170 -0.001 0.000 0.332 104 I C 0.031 175.776 176.117 -0.620 0.000 1.493 104 I CA -0.210 60.656 61.300 -0.724 0.000 1.158 104 I CB -0.107 37.388 38.000 -0.841 0.000 1.117 104 I HN 0.412 nan 8.210 nan 0.000 0.411 105 F N -0.794 119.069 119.950 -0.146 0.000 2.964 105 F HA 0.214 4.740 4.527 -0.001 0.000 0.371 105 F C 0.484 176.296 175.800 0.020 0.000 1.026 105 F CA -0.574 57.402 58.000 -0.040 0.000 1.106 105 F CB 0.434 39.414 39.000 -0.033 0.000 1.135 105 F HN -0.094 nan 8.300 nan 0.000 0.557 106 D N 2.931 123.425 120.400 0.156 0.000 2.551 106 D HA 0.084 4.723 4.640 -0.001 0.000 0.248 106 D C 0.706 177.088 176.300 0.137 0.000 1.238 106 D CA 1.023 55.102 54.000 0.131 0.000 1.236 106 D CB 0.014 40.875 40.800 0.102 0.000 1.133 106 D HN 0.378 nan 8.370 nan 0.000 0.504 107 L N -0.058 121.249 121.223 0.141 0.000 3.664 107 L HA 0.059 4.398 4.340 -0.001 0.000 0.341 107 L C -0.418 176.492 176.870 0.067 0.000 1.247 107 L CA -0.270 54.647 54.840 0.129 0.000 1.133 107 L CB 0.949 43.132 42.059 0.208 0.000 1.498 107 L HN -0.111 nan 8.230 nan 0.000 0.628 108 V N 0.529 120.477 119.914 0.058 0.000 3.207 108 V HA -0.193 3.926 4.120 -0.001 0.000 0.455 108 V C -0.211 175.879 176.094 -0.007 0.000 0.682 108 V CA 0.611 62.916 62.300 0.009 0.000 1.985 108 V CB -0.819 30.985 31.823 -0.033 0.000 2.454 108 V HN 0.456 nan 8.190 nan 0.000 0.494 109 S N 5.517 121.214 115.700 -0.005 0.000 2.454 109 S HA 0.921 5.390 4.470 -0.001 0.000 0.306 109 S C -0.440 174.109 174.600 -0.085 0.000 1.100 109 S CA -0.497 57.680 58.200 -0.038 0.000 1.087 109 S CB 1.163 64.362 63.200 -0.000 0.000 1.019 109 S HN 0.587 nan 8.310 nan 0.000 0.480 110 L N 3.041 124.186 121.223 -0.129 0.000 2.170 110 L HA 0.718 5.057 4.340 -0.001 0.000 0.247 110 L C -0.550 176.327 176.870 0.012 0.000 1.078 110 L CA -1.175 53.622 54.840 -0.072 0.000 0.936 110 L CB 1.313 43.319 42.059 -0.088 0.000 1.528 110 L HN 0.394 nan 8.230 nan 0.000 0.455 111 K N 0.415 120.892 120.400 0.128 0.000 2.318 111 K HA 0.726 5.045 4.320 -0.001 0.000 0.249 111 K C -0.704 176.004 176.600 0.180 0.000 0.942 111 K CA -0.579 55.777 56.287 0.114 0.000 0.808 111 K CB 2.158 34.668 32.500 0.017 0.000 1.189 111 K HN 0.647 nan 8.250 nan 0.000 0.428 112 A N 2.459 125.328 122.820 0.080 0.000 2.267 112 A HA 0.439 4.758 4.320 -0.001 0.000 0.271 112 A C 0.116 177.656 177.584 -0.074 0.000 1.131 112 A CA -0.442 51.567 52.037 -0.047 0.000 0.818 112 A CB 0.190 19.173 19.000 -0.028 0.000 1.118 112 A HN 0.667 nan 8.150 nan 0.000 0.501 113 L N 0.595 121.749 121.223 -0.115 0.000 2.453 113 L HA 0.171 4.511 4.340 -0.001 0.000 0.261 113 L C 0.148 176.989 176.870 -0.047 0.000 1.179 113 L CA -0.664 54.128 54.840 -0.079 0.000 0.813 113 L CB 0.468 42.473 42.059 -0.091 0.000 1.110 113 L HN 0.699 nan 8.230 nan 0.000 0.466 114 D N 1.202 121.583 120.400 -0.032 0.000 2.354 114 D HA 0.336 4.975 4.640 -0.001 0.000 0.238 114 D C 0.254 176.548 176.300 -0.011 0.000 1.250 114 D CA 0.573 54.563 54.000 -0.016 0.000 0.911 114 D CB 0.676 41.469 40.800 -0.012 0.000 1.163 114 D HN 0.735 nan 8.370 nan 0.000 0.456 115 G N -1.076 107.727 108.800 0.004 0.000 3.355 115 G HA2 0.197 4.156 3.960 -0.001 0.000 0.686 115 G HA3 0.197 4.156 3.960 -0.001 0.000 0.686 115 G C -0.516 174.394 174.900 0.017 0.000 1.097 115 G CA -0.348 44.757 45.100 0.009 0.000 0.881 115 G HN 0.682 nan 8.290 nan 0.000 0.550 116 V N 1.157 121.097 119.914 0.042 0.000 2.823 116 V HA 0.878 4.997 4.120 -0.001 0.000 0.312 116 V C 0.949 177.066 176.094 0.039 0.000 1.072 116 V CA -0.415 61.918 62.300 0.055 0.000 0.937 116 V CB 1.867 33.816 31.823 0.210 0.000 1.013 116 V HN 1.353 nan 8.190 nan 0.000 0.430 117 L N 2.408 123.624 121.223 -0.013 0.000 2.433 117 L HA 0.566 4.905 4.340 -0.001 0.000 0.200 117 L C -1.282 175.605 176.870 0.029 0.000 1.059 117 L CA 0.785 55.623 54.840 -0.004 0.000 0.835 117 L CB -0.850 41.189 42.059 -0.034 0.000 1.076 117 L HN 0.713 nan 8.230 nan 0.000 0.481 118 P HA 0.232 nan 4.420 nan 0.000 0.273 118 P C -1.680 175.692 177.300 0.120 0.000 1.258 118 P CA -0.002 63.148 63.100 0.083 0.000 0.802 118 P CB 0.188 31.965 31.700 0.128 0.000 1.040 119 D N -2.615 117.821 120.400 0.060 0.000 2.859 119 D HA 0.598 5.237 4.640 -0.001 0.000 0.223 119 D C -0.842 175.403 176.300 -0.091 0.000 1.218 119 D CA -0.832 53.155 54.000 -0.020 0.000 0.850 119 D CB 1.461 42.253 40.800 -0.014 0.000 1.656 119 D HN 0.650 nan 8.370 nan 0.000 0.484 120 G N -0.500 108.187 108.800 -0.189 0.000 3.233 120 G HA2 0.234 4.193 3.960 -0.001 0.000 0.686 120 G HA3 0.234 4.193 3.960 -0.001 0.000 0.686 120 G C -0.450 174.225 174.900 -0.375 0.000 1.153 120 G CA -0.433 44.542 45.100 -0.209 0.000 0.853 120 G HN 1.063 nan 8.290 nan 0.000 0.582 121 V N 1.514 121.241 119.914 -0.311 0.000 3.070 121 V HA 0.373 4.493 4.120 -0.001 0.000 0.355 121 V C 1.274 177.284 176.094 -0.141 0.000 1.400 121 V CA 0.451 62.575 62.300 -0.293 0.000 1.170 121 V CB -0.072 31.557 31.823 -0.323 0.000 1.169 121 V HN 1.469 nan 8.190 nan 0.000 0.554 122 S N -0.412 115.216 115.700 -0.119 0.000 2.617 122 S HA 0.409 4.878 4.470 -0.001 0.000 0.259 122 S C -0.083 174.456 174.600 -0.103 0.000 1.301 122 S CA -0.052 58.093 58.200 -0.092 0.000 0.984 122 S CB 0.546 63.700 63.200 -0.076 0.000 0.954 122 S HN 0.433 nan 8.310 nan 0.000 0.572 123 D N -0.506 119.833 120.400 -0.102 0.000 3.729 123 D HA -0.036 4.603 4.640 -0.001 0.000 0.242 123 D C -0.295 175.926 176.300 -0.132 0.000 1.091 123 D CA 1.173 55.092 54.000 -0.135 0.000 1.096 123 D CB -1.200 39.473 40.800 -0.212 0.000 0.901 123 D HN 0.975 nan 8.370 nan 0.000 0.416 124 A N 1.599 124.368 122.820 -0.086 0.000 3.157 124 A HA 0.556 4.875 4.320 -0.001 0.000 0.276 124 A C 1.234 178.783 177.584 -0.057 0.000 1.524 124 A CA 0.537 52.537 52.037 -0.061 0.000 1.236 124 A CB 0.053 19.032 19.000 -0.035 0.000 1.173 124 A HN 0.525 nan 8.150 nan 0.000 0.595 125 S N -0.740 114.910 115.700 -0.084 0.000 2.658 125 S HA 0.135 4.605 4.470 -0.001 0.000 0.277 125 S C 0.566 175.128 174.600 -0.063 0.000 1.078 125 S CA -0.364 57.796 58.200 -0.067 0.000 1.124 125 S CB -0.049 63.107 63.200 -0.073 0.000 1.016 125 S HN 0.419 nan 8.310 nan 0.000 0.543 126 R N 3.215 123.649 120.500 -0.110 0.000 2.606 126 R HA 0.199 4.538 4.340 -0.001 0.000 0.276 126 R C 1.239 177.559 176.300 0.034 0.000 1.416 126 R CA 0.603 56.667 56.100 -0.060 0.000 1.064 126 R CB -0.572 29.619 30.300 -0.182 0.000 1.117 126 R HN 0.600 nan 8.270 nan 0.000 0.543 127 T N -0.015 114.563 114.554 0.039 0.000 2.614 127 T HA -0.167 4.182 4.350 -0.001 0.000 0.263 127 T C 1.828 176.584 174.700 0.094 0.000 1.055 127 T CA 2.189 64.322 62.100 0.055 0.000 1.162 127 T CB 0.147 69.036 68.868 0.035 0.000 0.863 127 T HN 0.471 nan 8.240 nan 0.000 0.414 128 S N -0.145 115.615 115.700 0.099 0.000 2.461 128 S HA 0.212 4.681 4.470 -0.001 0.000 0.228 128 S C 2.336 177.070 174.600 0.223 0.000 1.005 128 S CA 1.156 59.431 58.200 0.124 0.000 0.942 128 S CB -0.768 62.473 63.200 0.068 0.000 0.776 128 S HN 0.659 nan 8.310 nan 0.000 0.514 129 A N 1.456 124.445 122.820 0.282 0.000 1.892 129 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 129 A C 1.828 179.631 177.584 0.364 0.000 1.188 129 A CA 2.216 54.528 52.037 0.460 0.000 0.631 129 A CB -1.429 17.885 19.000 0.523 0.000 0.822 129 A HN 0.616 nan 8.150 nan 0.000 0.447 130 D N -0.881 119.680 120.400 0.268 0.000 2.170 130 D HA -0.182 4.458 4.640 -0.001 0.000 0.193 130 D C 1.232 177.712 176.300 0.300 0.000 1.004 130 D CA 1.974 56.124 54.000 0.249 0.000 0.860 130 D CB 0.007 40.929 40.800 0.202 0.000 0.931 130 D HN 0.492 nan 8.370 nan 0.000 0.448 131 D N -2.105 118.449 120.400 0.257 0.000 2.469 131 D HA 0.064 4.703 4.640 -0.001 0.000 0.240 131 D C 1.642 178.099 176.300 0.261 0.000 1.087 131 D CA 0.132 54.270 54.000 0.229 0.000 0.876 131 D CB 0.371 41.278 40.800 0.178 0.000 1.160 131 D HN 0.032 nan 8.370 nan 0.000 0.497 132 K N 0.681 121.252 120.400 0.286 0.000 2.025 132 K HA 0.012 4.331 4.320 -0.001 0.000 0.211 132 K C 1.693 178.539 176.600 0.410 0.000 1.029 132 K CA 0.781 57.258 56.287 0.317 0.000 0.948 132 K CB -0.223 32.446 32.500 0.282 0.000 0.768 132 K HN 0.167 nan 8.250 nan 0.000 0.446 133 W N 0.198 121.602 121.300 0.173 0.000 3.132 133 W HA 0.240 4.899 4.660 -0.001 0.000 0.364 133 W C 0.306 176.928 176.519 0.172 0.000 1.129 133 W CA -0.054 57.394 57.345 0.171 0.000 1.815 133 W CB -0.139 29.383 29.460 0.105 0.000 1.099 133 W HN -0.040 nan 8.180 nan 0.000 0.605 134 L N 1.446 122.588 121.223 -0.135 0.000 2.253 134 L HA 0.090 4.430 4.340 -0.001 0.000 0.205 134 L C -0.486 176.410 176.870 0.044 0.000 1.078 134 L CA 0.913 55.617 54.840 -0.227 0.000 0.805 134 L CB -1.843 40.104 42.059 -0.187 0.000 0.963 134 L HN -0.176 nan 8.230 nan 0.000 0.459 135 P HA -0.129 nan 4.420 nan 0.000 0.221 135 P C 2.037 179.212 177.300 -0.209 0.000 1.150 135 P CA 1.020 64.055 63.100 -0.108 0.000 0.800 135 P CB 0.217 31.731 31.700 -0.310 0.000 0.787 136 L N -2.196 119.058 121.223 0.052 0.000 2.044 136 L HA -0.159 4.180 4.340 -0.001 0.000 0.205 136 L C 2.494 179.455 176.870 0.152 0.000 1.075 136 L CA 1.391 56.380 54.840 0.249 0.000 0.747 136 L CB -0.642 41.724 42.059 0.513 0.000 0.903 136 L HN -0.090 nan 8.230 nan 0.000 0.435 137 Y N -0.190 120.072 120.300 -0.063 0.000 2.049 137 Y HA -0.349 4.200 4.550 -0.001 0.000 0.277 137 Y C 2.421 178.241 175.900 -0.134 0.000 1.143 137 Y CA 1.836 59.834 58.100 -0.171 0.000 1.115 137 Y CB -0.409 37.752 38.460 -0.498 0.000 0.975 137 Y HN 0.055 nan 8.280 nan 0.000 0.487 138 L N 0.205 121.369 121.223 -0.099 0.000 2.013 138 L HA -0.271 4.068 4.340 -0.001 0.000 0.212 138 L C 2.382 179.215 176.870 -0.062 0.000 1.073 138 L CA 1.945 56.688 54.840 -0.162 0.000 0.753 138 L CB -1.408 40.618 42.059 -0.054 0.000 0.890 138 L HN 0.438 nan 8.230 nan 0.000 0.432 139 L N -1.176 120.045 121.223 -0.003 0.000 2.093 139 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 139 L C 2.439 179.375 176.870 0.109 0.000 1.085 139 L CA 1.078 55.954 54.840 0.060 0.000 0.755 139 L CB -0.905 41.141 42.059 -0.021 0.000 0.904 139 L HN 0.347 nan 8.230 nan 0.000 0.435 140 G N -0.252 108.583 108.800 0.059 0.000 2.471 140 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.219 140 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.219 140 G C 1.597 176.520 174.900 0.039 0.000 1.125 140 G CA 0.237 45.387 45.100 0.084 0.000 0.775 140 G HN 0.237 nan 8.290 nan 0.000 0.548 141 L N -0.926 120.265 121.223 -0.052 0.000 2.201 141 L HA -0.023 4.316 4.340 -0.001 0.000 0.212 141 L C 2.460 179.510 176.870 0.299 0.000 1.105 141 L CA 0.808 55.668 54.840 0.034 0.000 0.775 141 L CB -0.425 41.505 42.059 -0.216 0.000 0.913 141 L HN 0.351 nan 8.230 nan 0.000 0.440 142 Y N 0.996 121.418 120.300 0.203 0.000 2.207 142 Y HA -0.322 4.228 4.550 -0.001 0.000 0.287 142 Y C 2.829 178.831 175.900 0.170 0.000 1.156 142 Y CA 1.614 59.855 58.100 0.236 0.000 1.182 142 Y CB -0.083 38.450 38.460 0.123 0.000 0.979 142 Y HN 0.007 nan 8.280 nan 0.000 0.521 143 R N -0.308 120.185 120.500 -0.011 0.000 2.115 143 R HA -0.112 4.228 4.340 -0.001 0.000 0.230 143 R C 1.844 178.112 176.300 -0.053 0.000 1.111 143 R CA 1.440 57.490 56.100 -0.082 0.000 0.976 143 R CB -0.265 30.076 30.300 0.068 0.000 0.870 143 R HN 0.358 nan 8.270 nan 0.000 0.445 144 V N -0.439 119.498 119.914 0.039 0.000 2.515 144 V HA -0.074 4.046 4.120 -0.001 0.000 0.250 144 V C 1.858 177.949 176.094 -0.005 0.000 1.058 144 V CA 1.759 64.105 62.300 0.076 0.000 1.064 144 V CB -0.336 31.598 31.823 0.185 0.000 0.675 144 V HN 0.529 nan 8.190 nan 0.000 0.461 145 G N -0.570 108.204 108.800 -0.044 0.000 3.518 145 G HA2 0.073 4.032 3.960 -0.001 0.000 0.273 145 G HA3 0.073 4.032 3.960 -0.001 0.000 0.273 145 G C 1.300 176.093 174.900 -0.179 0.000 1.199 145 G CA -0.097 44.941 45.100 -0.104 0.000 0.899 145 G HN 0.395 nan 8.290 nan 0.000 0.533 146 R N -0.384 119.994 120.500 -0.203 0.000 2.051 146 R HA 0.106 4.445 4.340 -0.001 0.000 0.225 146 R C 0.483 176.727 176.300 -0.093 0.000 1.155 146 R CA 1.587 57.580 56.100 -0.179 0.000 0.945 146 R CB 0.122 30.333 30.300 -0.147 0.000 0.840 146 R HN 0.223 nan 8.270 nan 0.000 0.432 147 T N -0.947 113.562 114.554 -0.075 0.000 3.047 147 T HA 0.053 4.402 4.350 -0.001 0.000 0.340 147 T C -1.959 172.698 174.700 -0.072 0.000 1.421 147 T CA -0.680 61.383 62.100 -0.062 0.000 1.090 147 T CB 1.669 70.518 68.868 -0.032 0.000 1.292 147 T HN 0.277 nan 8.240 nan 0.000 0.480 148 Q N 5.079 124.816 119.800 -0.105 0.000 2.369 148 Q HA 0.397 4.737 4.340 -0.001 0.000 0.247 148 Q C -0.601 175.370 176.000 -0.049 0.000 1.083 148 Q CA -0.243 55.471 55.803 -0.148 0.000 0.905 148 Q CB 0.273 28.868 28.738 -0.238 0.000 1.305 148 Q HN 0.548 nan 8.270 nan 0.000 0.465 149 M N 5.052 124.670 119.600 0.030 0.000 2.456 149 M HA 0.290 4.769 4.480 -0.001 0.000 0.324 149 M C -1.868 174.531 176.300 0.165 0.000 1.124 149 M CA -2.368 52.975 55.300 0.072 0.000 0.959 149 M CB 1.059 33.692 32.600 0.054 0.000 1.692 149 M HN 0.315 nan 8.290 nan 0.000 0.444 150 P HA -0.219 nan 4.420 nan 0.000 0.221 150 P C -0.114 177.202 177.300 0.026 0.000 1.160 150 P CA 1.659 64.814 63.100 0.092 0.000 0.933 150 P CB 0.127 31.846 31.700 0.031 0.000 0.793 151 E N -1.105 119.091 120.200 -0.006 0.000 2.232 151 E HA 0.010 4.359 4.350 -0.001 0.000 0.296 151 E C 0.444 177.020 176.600 -0.039 0.000 1.372 151 E CA -0.229 56.118 56.400 -0.087 0.000 1.527 151 E CB -0.481 29.189 29.700 -0.050 0.000 1.424 151 E HN 0.510 nan 8.360 nan 0.000 0.485 152 Y N -0.807 119.485 120.300 -0.013 0.000 2.546 152 Y HA 0.106 4.655 4.550 -0.001 0.000 0.287 152 Y C 2.068 177.985 175.900 0.028 0.000 1.158 152 Y CA -0.159 57.938 58.100 -0.005 0.000 1.307 152 Y CB -0.227 38.207 38.460 -0.043 0.000 1.036 152 Y HN 0.071 nan 8.280 nan 0.000 0.532 153 R N 1.686 121.981 120.500 -0.341 0.000 2.083 153 R HA -0.107 4.233 4.340 -0.001 0.000 0.237 153 R C 1.650 177.942 176.300 -0.013 0.000 1.137 153 R CA 1.670 57.660 56.100 -0.183 0.000 0.951 153 R CB -0.255 29.908 30.300 -0.227 0.000 0.851 153 R HN 0.103 nan 8.270 nan 0.000 0.434 154 K N 0.330 120.722 120.400 -0.014 0.000 2.487 154 K HA 0.025 4.344 4.320 -0.001 0.000 0.192 154 K C 1.272 177.899 176.600 0.045 0.000 1.027 154 K CA 0.549 56.846 56.287 0.017 0.000 1.054 154 K CB 0.302 32.804 32.500 0.005 0.000 0.824 154 K HN 0.270 nan 8.250 nan 0.000 0.510 155 K N 0.107 120.551 120.400 0.073 0.000 2.323 155 K HA 0.049 4.369 4.320 -0.001 0.000 0.197 155 K C 1.770 178.440 176.600 0.117 0.000 1.043 155 K CA 0.049 56.393 56.287 0.095 0.000 0.997 155 K CB 0.180 32.747 32.500 0.112 0.000 0.807 155 K HN -0.048 nan 8.250 nan 0.000 0.497 156 L N 1.185 122.496 121.223 0.147 0.000 2.156 156 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 156 L C 1.876 178.821 176.870 0.125 0.000 1.095 156 L CA 1.352 56.296 54.840 0.173 0.000 0.770 156 L CB -0.110 42.093 42.059 0.241 0.000 0.914 156 L HN 0.073 nan 8.230 nan 0.000 0.439 157 M N -0.983 118.671 119.600 0.090 0.000 2.374 157 M HA -0.132 4.348 4.480 -0.001 0.000 0.264 157 M C 1.808 178.122 176.300 0.023 0.000 1.067 157 M CA 1.304 56.641 55.300 0.062 0.000 1.103 157 M CB -1.444 31.182 32.600 0.044 0.000 1.402 157 M HN 0.369 nan 8.290 nan 0.000 0.444 158 D N 0.543 120.953 120.400 0.016 0.000 2.149 158 D HA -0.077 4.562 4.640 -0.001 0.000 0.201 158 D C 1.801 178.072 176.300 -0.048 0.000 0.972 158 D CA 1.418 55.389 54.000 -0.048 0.000 0.835 158 D CB -0.198 40.607 40.800 0.009 0.000 0.966 158 D HN 0.357 nan 8.370 nan 0.000 0.476 159 G N -0.644 108.184 108.800 0.046 0.000 3.327 159 G HA2 0.281 4.241 3.960 -0.001 0.000 0.240 159 G HA3 0.281 4.241 3.960 -0.001 0.000 0.240 159 G C 0.684 175.700 174.900 0.194 0.000 1.222 159 G CA 0.084 45.236 45.100 0.087 0.000 0.871 159 G HN 0.304 nan 8.290 nan 0.000 0.525 160 L N -0.944 120.367 121.223 0.147 0.000 3.609 160 L HA 0.255 4.594 4.340 -0.001 0.000 0.177 160 L C 2.733 179.681 176.870 0.129 0.000 1.172 160 L CA 1.417 56.369 54.840 0.186 0.000 0.849 160 L CB -0.276 41.868 42.059 0.141 0.000 1.539 160 L HN 0.061 nan 8.230 nan 0.000 0.623 161 T N -2.335 112.248 114.554 0.048 0.000 2.951 161 T HA -0.057 4.293 4.350 -0.001 0.000 0.268 161 T C 1.381 176.063 174.700 -0.030 0.000 1.073 161 T CA 1.519 63.625 62.100 0.010 0.000 1.134 161 T CB -0.741 68.126 68.868 -0.002 0.000 0.884 161 T HN 0.352 nan 8.240 nan 0.000 0.479 162 N N 1.666 120.289 118.700 -0.128 0.000 2.453 162 N HA 0.008 4.747 4.740 -0.001 0.000 0.183 162 N C 1.907 177.371 175.510 -0.077 0.000 1.041 162 N CA 0.931 53.787 53.050 -0.324 0.000 0.900 162 N CB -0.231 37.631 38.487 -1.042 0.000 0.961 162 N HN 0.657 nan 8.380 nan 0.000 0.443 163 Q N -0.462 119.393 119.800 0.092 0.000 2.274 163 Q HA 0.174 4.513 4.340 -0.001 0.000 0.198 163 Q C 0.558 176.682 176.000 0.206 0.000 0.955 163 Q CA 0.485 56.459 55.803 0.284 0.000 0.859 163 Q CB 0.174 29.221 28.738 0.514 0.000 0.956 163 Q HN 0.471 nan 8.270 nan 0.000 0.516 164 C N 2.789 122.144 119.300 0.092 0.000 2.612 164 C HA 0.283 4.742 4.460 -0.001 0.000 0.403 164 C C 0.453 175.413 174.990 -0.049 0.000 1.056 164 C CA -1.079 57.879 59.018 -0.100 0.000 1.256 164 C CB -1.279 26.339 27.740 -0.202 0.000 1.741 164 C HN 0.063 nan 8.230 nan 0.000 0.542 165 K N 3.211 123.601 120.400 -0.016 0.000 2.686 165 K HA 0.112 4.432 4.320 -0.001 0.000 0.244 165 K C 0.475 177.056 176.600 -0.032 0.000 1.262 165 K CA 0.286 56.571 56.287 -0.004 0.000 1.199 165 K CB -0.365 32.150 32.500 0.024 0.000 1.428 165 K HN 0.907 nan 8.250 nan 0.000 0.247 166 M N 0.697 120.267 119.600 -0.049 0.000 2.625 166 M HA -0.170 4.309 4.480 -0.001 0.000 0.198 166 M C -0.442 175.805 176.300 -0.089 0.000 0.799 166 M CA 0.241 55.507 55.300 -0.056 0.000 0.606 166 M CB -0.839 31.739 32.600 -0.036 0.000 1.610 166 M HN 0.308 nan 8.290 nan 0.000 0.842 167 I N -0.706 119.780 120.570 -0.140 0.000 3.883 167 I HA 0.199 4.368 4.170 -0.001 0.000 0.305 167 I C 0.795 176.812 176.117 -0.166 0.000 1.247 167 I CA 0.418 61.601 61.300 -0.195 0.000 1.350 167 I CB -0.083 37.698 38.000 -0.365 0.000 1.194 167 I HN 0.659 nan 8.210 nan 0.000 0.441 168 N N 3.393 122.008 118.700 -0.142 0.000 2.408 168 N HA -0.135 4.605 4.740 -0.001 0.000 0.293 168 N C 0.232 175.692 175.510 -0.082 0.000 1.433 168 N CA 0.597 53.594 53.050 -0.088 0.000 0.637 168 N CB 0.180 38.635 38.487 -0.054 0.000 0.941 168 N HN 0.506 nan 8.380 nan 0.000 0.499 169 E N 1.068 121.228 120.200 -0.066 0.000 3.446 169 E HA 0.465 4.815 4.350 -0.001 0.000 0.229 169 E C 0.417 177.034 176.600 0.028 0.000 0.740 169 E CA -0.241 56.145 56.400 -0.025 0.000 1.531 169 E CB 1.013 30.695 29.700 -0.030 0.000 1.891 169 E HN 0.505 nan 8.360 nan 0.000 0.383 170 Q N -0.998 118.843 119.800 0.069 0.000 2.389 170 Q HA 0.288 4.628 4.340 -0.001 0.000 0.430 170 Q C -1.164 174.952 176.000 0.193 0.000 0.548 170 Q CA -0.539 55.337 55.803 0.122 0.000 0.974 170 Q CB 0.751 29.563 28.738 0.123 0.000 1.259 170 Q HN 0.316 nan 8.270 nan 0.000 0.307 171 F N 1.740 121.730 119.950 0.067 0.000 2.421 171 F HA 0.312 4.839 4.527 -0.000 0.000 0.337 171 F C 0.751 176.609 175.800 0.096 0.000 1.105 171 F CA 0.232 58.285 58.000 0.087 0.000 1.049 171 F CB 1.136 40.184 39.000 0.079 0.000 1.139 171 F HN 0.481 nan 8.300 nan 0.000 0.479 172 E N 3.530 123.419 120.200 -0.518 0.000 2.476 172 E HA 0.174 4.523 4.350 -0.001 0.000 0.193 172 E C -2.214 174.158 176.600 -0.381 0.000 0.966 172 E CA -0.294 55.930 56.400 -0.293 0.000 1.114 172 E CB -0.456 29.170 29.700 -0.122 0.000 1.151 172 E HN 0.331 nan 8.360 nan 0.000 0.487 173 P HA 0.057 nan 4.420 nan 0.000 0.268 173 P C 0.115 177.371 177.300 -0.075 0.000 1.485 173 P CA 0.303 63.264 63.100 -0.231 0.000 1.102 173 P CB 0.150 31.763 31.700 -0.144 0.000 1.501 174 L N 2.829 124.108 121.223 0.093 0.000 1.925 174 L HA -0.147 4.192 4.340 -0.001 0.000 0.232 174 L C 1.072 178.186 176.870 0.407 0.000 1.089 174 L CA 1.359 56.416 54.840 0.361 0.000 0.806 174 L CB -1.232 40.968 42.059 0.235 0.000 0.899 174 L HN 0.148 nan 8.230 nan 0.000 0.435 175 V N -1.336 118.744 119.914 0.278 0.000 2.694 175 V HA 0.104 4.224 4.120 -0.001 0.000 0.306 175 V C -2.104 174.168 176.094 0.296 0.000 1.054 175 V CA -1.737 60.708 62.300 0.242 0.000 1.161 175 V CB -0.843 31.080 31.823 0.168 0.000 0.916 175 V HN 0.146 nan 8.190 nan 0.000 0.490 176 P HA 0.093 nan 4.420 nan 0.000 0.266 176 P C -0.029 177.270 177.300 -0.001 0.000 1.193 176 P CA -0.061 63.123 63.100 0.140 0.000 0.770 176 P CB 0.342 32.102 31.700 0.101 0.000 0.836 177 E N 1.122 121.111 120.200 -0.352 0.000 2.415 177 E HA 0.173 4.522 4.350 -0.001 0.000 0.263 177 E C 0.425 176.857 176.600 -0.281 0.000 0.995 177 E CA -0.002 56.022 56.400 -0.627 0.000 0.915 177 E CB -0.146 28.702 29.700 -1.420 0.000 0.951 177 E HN 0.641 nan 8.360 nan 0.000 0.449 178 G N 4.470 113.181 108.800 -0.150 0.000 4.432 178 G HA2 0.070 4.029 3.960 -0.001 0.000 0.294 178 G HA3 0.070 4.029 3.960 -0.001 0.000 0.294 178 G C 0.227 175.067 174.900 -0.100 0.000 1.141 178 G CA -0.372 44.666 45.100 -0.102 0.000 0.895 178 G HN 0.601 nan 8.290 nan 0.000 0.548 179 R N -0.515 119.891 120.500 -0.156 0.000 4.010 179 R HA -0.194 4.145 4.340 -0.001 0.000 0.409 179 R C 0.612 176.853 176.300 -0.099 0.000 1.120 179 R CA 1.586 57.603 56.100 -0.138 0.000 1.244 179 R CB -1.316 28.916 30.300 -0.113 0.000 1.799 179 R HN 0.465 nan 8.270 nan 0.000 0.559 180 D N 0.666 121.041 120.400 -0.042 0.000 2.049 180 D HA -0.024 4.615 4.640 -0.001 0.000 0.240 180 D C 1.796 178.072 176.300 -0.040 0.000 0.979 180 D CA 1.417 55.405 54.000 -0.019 0.000 0.915 180 D CB -0.354 40.459 40.800 0.021 0.000 1.050 180 D HN 0.493 nan 8.370 nan 0.000 0.444 181 I N -2.363 118.233 120.570 0.043 0.000 3.551 181 I HA 0.160 4.329 4.170 -0.001 0.000 0.307 181 I C 0.261 176.168 176.117 -0.351 0.000 1.215 181 I CA 0.476 61.756 61.300 -0.033 0.000 1.195 181 I CB -0.461 37.553 38.000 0.023 0.000 0.998 181 I HN -0.100 nan 8.210 nan 0.000 0.510 182 F N 0.167 119.770 119.950 -0.579 0.000 1.981 182 F HA 0.258 4.784 4.527 -0.001 0.000 0.215 182 F C 1.797 176.819 175.800 -1.298 0.000 1.260 182 F CA 0.035 57.471 58.000 -0.940 0.000 1.284 182 F CB -0.450 38.238 39.000 -0.521 0.000 1.898 182 F HN -0.147 nan 8.300 nan 0.000 0.175 183 D N 0.478 120.610 120.400 -0.448 0.000 2.133 183 D HA -0.124 4.516 4.640 -0.001 0.000 0.192 183 D C 0.626 176.719 176.300 -0.346 0.000 1.001 183 D CA 1.289 55.076 54.000 -0.354 0.000 0.844 183 D CB -0.193 40.487 40.800 -0.201 0.000 0.944 183 D HN -0.115 nan 8.370 nan 0.000 0.447 184 V N 1.311 121.023 119.914 -0.338 0.000 2.304 184 V HA -0.067 4.053 4.120 -0.001 0.000 0.239 184 V C 0.130 176.194 176.094 -0.051 0.000 1.201 184 V CA 0.209 62.427 62.300 -0.138 0.000 1.254 184 V CB -0.554 31.224 31.823 -0.076 0.000 1.335 184 V HN 0.336 nan 8.190 nan 0.000 0.491 185 W N 2.216 123.573 121.300 0.095 0.000 2.520 185 W HA 0.390 5.049 4.660 -0.001 0.000 0.272 185 W C 1.326 177.984 176.519 0.230 0.000 0.984 185 W CA -0.050 57.342 57.345 0.078 0.000 1.314 185 W CB 0.434 29.928 29.460 0.058 0.000 0.945 185 W HN 0.535 nan 8.180 nan 0.000 0.596 186 G N 0.986 110.121 108.800 0.559 0.000 4.804 186 G HA2 0.091 4.050 3.960 -0.001 0.000 0.310 186 G HA3 0.091 4.050 3.960 -0.001 0.000 0.310 186 G C 0.502 175.607 174.900 0.342 0.000 1.389 186 G CA -0.179 45.277 45.100 0.593 0.000 1.106 186 G HN 0.012 nan 8.290 nan 0.000 0.595 187 N N 0.273 119.132 118.700 0.265 0.000 2.299 187 N HA -0.007 4.733 4.740 -0.001 0.000 0.187 187 N C -0.362 175.240 175.510 0.155 0.000 1.099 187 N CA -0.114 53.039 53.050 0.172 0.000 0.867 187 N CB 0.819 39.381 38.487 0.125 0.000 0.974 187 N HN 0.322 nan 8.380 nan 0.000 0.477 188 D N 0.378 120.900 120.400 0.203 0.000 2.348 188 D HA 0.144 4.783 4.640 -0.001 0.000 0.253 188 D C 0.817 177.201 176.300 0.140 0.000 1.161 188 D CA 0.086 54.188 54.000 0.170 0.000 0.876 188 D CB 1.134 42.054 40.800 0.199 0.000 1.160 188 D HN -0.148 nan 8.370 nan 0.000 0.459 189 S N 3.248 119.013 115.700 0.109 0.000 2.400 189 S HA -0.146 4.323 4.470 -0.001 0.000 0.232 189 S C 1.335 175.977 174.600 0.070 0.000 1.025 189 S CA 0.761 59.015 58.200 0.090 0.000 0.993 189 S CB -0.120 63.150 63.200 0.116 0.000 0.808 189 S HN 0.583 nan 8.310 nan 0.000 0.478 190 N N -0.062 118.702 118.700 0.107 0.000 2.422 190 N HA 0.056 4.795 4.740 -0.001 0.000 0.181 190 N C 1.133 176.699 175.510 0.093 0.000 1.080 190 N CA 0.477 53.585 53.050 0.097 0.000 0.893 190 N CB -0.080 38.490 38.487 0.138 0.000 0.973 190 N HN 0.653 nan 8.380 nan 0.000 0.456 191 Y N 1.196 121.474 120.300 -0.036 0.000 2.464 191 Y HA 0.009 4.558 4.550 -0.001 0.000 0.288 191 Y C 2.199 178.002 175.900 -0.162 0.000 1.133 191 Y CA 0.937 58.995 58.100 -0.070 0.000 1.223 191 Y CB -0.237 38.204 38.460 -0.031 0.000 1.187 191 Y HN -0.001 nan 8.280 nan 0.000 0.539 192 T N -1.703 112.603 114.554 -0.413 0.000 3.077 192 T HA -0.099 4.251 4.350 -0.001 0.000 0.269 192 T C 1.512 175.933 174.700 -0.465 0.000 1.146 192 T CA 1.321 63.093 62.100 -0.547 0.000 1.091 192 T CB -0.198 68.515 68.868 -0.258 0.000 0.892 192 T HN 0.100 nan 8.240 nan 0.000 0.533 193 K N 0.825 121.003 120.400 -0.370 0.000 2.076 193 K HA 0.232 4.551 4.320 -0.001 0.000 0.204 193 K C 2.025 178.313 176.600 -0.520 0.000 1.051 193 K CA 0.557 56.557 56.287 -0.477 0.000 0.949 193 K CB -0.330 32.014 32.500 -0.261 0.000 0.726 193 K HN 0.257 nan 8.250 nan 0.000 0.443 194 I N 0.428 120.792 120.570 -0.345 0.000 2.252 194 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 194 I C 2.089 177.987 176.117 -0.366 0.000 1.102 194 I CA 0.940 62.076 61.300 -0.273 0.000 1.385 194 I CB -0.961 37.004 38.000 -0.059 0.000 1.064 194 I HN -0.090 nan 8.210 nan 0.000 0.414 195 V N 1.612 121.227 119.914 -0.499 0.000 2.332 195 V HA -0.275 3.844 4.120 -0.001 0.000 0.248 195 V C 2.816 178.678 176.094 -0.386 0.000 1.055 195 V CA 2.005 64.035 62.300 -0.451 0.000 1.038 195 V CB -0.994 30.396 31.823 -0.721 0.000 0.651 195 V HN 0.477 nan 8.190 nan 0.000 0.450 196 A N -0.700 121.803 122.820 -0.528 0.000 2.015 196 A HA 0.044 4.363 4.320 -0.001 0.000 0.219 196 A C 2.278 179.418 177.584 -0.740 0.000 1.163 196 A CA 1.801 53.428 52.037 -0.685 0.000 0.646 196 A CB -0.442 18.092 19.000 -0.776 0.000 0.806 196 A HN 0.572 nan 8.150 nan 0.000 0.448 197 A N -0.970 121.508 122.820 -0.570 0.000 1.984 197 A HA 0.240 4.559 4.320 -0.001 0.000 0.214 197 A C 2.109 179.591 177.584 -0.171 0.000 1.173 197 A CA 1.095 52.936 52.037 -0.326 0.000 0.673 197 A CB -0.534 18.245 19.000 -0.367 0.000 0.830 197 A HN 0.253 nan 8.150 nan 0.000 0.453 198 V N 0.488 120.312 119.914 -0.150 0.000 2.295 198 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 198 V C 2.292 178.539 176.094 0.256 0.000 1.049 198 V CA 2.605 64.977 62.300 0.119 0.000 1.024 198 V CB -0.664 31.198 31.823 0.065 0.000 0.648 198 V HN 0.648 nan 8.190 nan 0.000 0.447 199 D N -0.854 119.586 120.400 0.068 0.000 2.084 199 D HA -0.225 4.414 4.640 -0.001 0.000 0.194 199 D C 2.195 178.579 176.300 0.139 0.000 0.990 199 D CA 1.790 55.871 54.000 0.135 0.000 0.826 199 D CB -0.157 40.729 40.800 0.142 0.000 0.971 199 D HN 0.311 nan 8.370 nan 0.000 0.453 200 M N -0.690 118.849 119.600 -0.101 0.000 2.080 200 M HA -0.170 4.309 4.480 -0.001 0.000 0.260 200 M C 1.925 178.329 176.300 0.173 0.000 1.068 200 M CA 1.463 56.780 55.300 0.029 0.000 1.109 200 M CB -0.251 32.308 32.600 -0.068 0.000 1.342 200 M HN 0.209 nan 8.290 nan 0.000 0.405 201 F N 0.278 120.219 119.950 -0.015 0.000 2.014 201 F HA -0.234 4.293 4.527 -0.001 0.000 0.295 201 F C 1.476 177.157 175.800 -0.198 0.000 1.145 201 F CA 1.708 59.606 58.000 -0.171 0.000 1.178 201 F CB -0.569 38.236 39.000 -0.326 0.000 0.972 201 F HN 0.034 nan 8.300 nan 0.000 0.476 202 F N -0.138 119.573 119.950 -0.398 0.000 2.664 202 F HA -0.134 4.393 4.527 -0.001 0.000 0.297 202 F C 2.138 177.773 175.800 -0.276 0.000 1.164 202 F CA 1.279 58.984 58.000 -0.490 0.000 1.472 202 F CB -0.748 38.138 39.000 -0.191 0.000 1.108 202 F HN 0.246 nan 8.300 nan 0.000 0.596 203 H N -0.909 118.093 119.070 -0.113 0.000 2.436 203 H HA -0.141 4.415 4.556 -0.001 0.000 0.294 203 H C 2.302 177.474 175.328 -0.259 0.000 1.048 203 H CA 1.300 57.291 56.048 -0.095 0.000 1.353 203 H CB 0.137 29.904 29.762 0.008 0.000 1.414 203 H HN 0.129 nan 8.280 nan 0.000 0.536 204 M N 0.101 119.515 119.600 -0.310 0.000 2.065 204 M HA -0.034 4.446 4.480 -0.001 0.000 0.259 204 M C -0.518 175.229 176.300 -0.921 0.000 1.071 204 M CA 1.648 56.542 55.300 -0.677 0.000 1.109 204 M CB -0.038 32.020 32.600 -0.902 0.000 1.313 204 M HN 0.118 nan 8.290 nan 0.000 0.408 205 F N 0.975 120.699 119.950 -0.378 0.000 2.500 205 F HA 0.355 4.881 4.527 -0.001 0.000 0.349 205 F C 0.804 176.493 175.800 -0.185 0.000 1.127 205 F CA -1.070 56.779 58.000 -0.250 0.000 0.998 205 F CB 0.849 39.723 39.000 -0.211 0.000 1.237 205 F HN 0.115 nan 8.300 nan 0.000 0.439 206 K N 1.607 122.013 120.400 0.010 0.000 2.487 206 K HA 0.057 4.376 4.320 -0.001 0.000 0.192 206 K C 0.534 177.149 176.600 0.026 0.000 1.027 206 K CA 0.667 56.949 56.287 -0.009 0.000 1.054 206 K CB 0.153 32.596 32.500 -0.096 0.000 0.824 206 K HN 0.517 nan 8.250 nan 0.000 0.510 207 K N 1.187 121.631 120.400 0.073 0.000 2.410 207 K HA 0.040 4.359 4.320 -0.001 0.000 0.200 207 K C 0.058 176.688 176.600 0.051 0.000 1.023 207 K CA -0.196 56.113 56.287 0.035 0.000 1.149 207 K CB 0.062 32.573 32.500 0.019 0.000 0.859 207 K HN 0.278 nan 8.250 nan 0.000 0.514 208 H N 0.820 119.907 119.070 0.028 0.000 2.690 208 H HA -0.042 4.513 4.556 -0.001 0.000 0.365 208 H C 0.856 176.180 175.328 -0.007 0.000 1.142 208 H CA 0.626 56.709 56.048 0.058 0.000 1.417 208 H CB 1.412 31.316 29.762 0.237 0.000 1.446 208 H HN 0.056 nan 8.280 nan 0.000 0.599 209 E N 2.109 121.956 120.200 -0.587 0.000 2.114 209 E HA -0.163 4.186 4.350 -0.001 0.000 0.199 209 E C 0.974 177.401 176.600 -0.289 0.000 1.008 209 E CA 1.779 57.941 56.400 -0.395 0.000 0.810 209 E CB -0.074 29.373 29.700 -0.422 0.000 0.739 209 E HN 0.497 nan 8.360 nan 0.000 0.456 210 C N 0.086 119.278 119.300 -0.181 0.000 2.404 210 C HA 0.556 5.015 4.460 -0.001 0.000 0.325 210 C C 1.642 176.027 174.990 -1.008 0.000 1.363 210 C CA -0.246 58.466 59.018 -0.511 0.000 1.775 210 C CB -0.923 26.597 27.740 -0.366 0.000 2.254 210 C HN 0.455 nan 8.230 nan 0.000 0.568 211 A N 0.291 122.774 122.820 -0.561 0.000 2.119 211 A HA -0.039 4.280 4.320 -0.001 0.000 0.216 211 A C 2.176 179.383 177.584 -0.629 0.000 1.152 211 A CA 1.216 52.880 52.037 -0.621 0.000 0.708 211 A CB -0.328 18.565 19.000 -0.179 0.000 0.805 211 A HN 0.488 nan 8.150 nan 0.000 0.460 212 S N -0.520 114.818 115.700 -0.605 0.000 2.493 212 S HA -0.109 4.360 4.470 -0.001 0.000 0.243 212 S C 1.311 175.690 174.600 -0.367 0.000 0.991 212 S CA 0.803 58.670 58.200 -0.555 0.000 0.957 212 S CB -0.717 62.337 63.200 -0.242 0.000 0.756 212 S HN 0.687 nan 8.310 nan 0.000 0.521 213 F N 1.532 121.271 119.950 -0.351 0.000 2.161 213 F HA -0.124 4.403 4.527 -0.001 0.000 0.300 213 F C 2.294 178.019 175.800 -0.125 0.000 1.089 213 F CA 0.583 58.455 58.000 -0.214 0.000 1.282 213 F CB -0.207 38.599 39.000 -0.324 0.000 1.010 213 F HN 0.094 nan 8.300 nan 0.000 0.485 214 R N -0.237 120.243 120.500 -0.033 0.000 2.369 214 R HA -0.120 4.219 4.340 -0.001 0.000 0.200 214 R C 1.194 177.533 176.300 0.066 0.000 1.046 214 R CA 0.357 56.472 56.100 0.024 0.000 1.057 214 R CB -0.751 29.547 30.300 -0.004 0.000 0.888 214 R HN 0.461 nan 8.270 nan 0.000 0.474 215 Y N -0.256 120.101 120.300 0.096 0.000 2.556 215 Y HA -0.204 4.346 4.550 -0.001 0.000 0.290 215 Y C 2.145 178.108 175.900 0.105 0.000 1.149 215 Y CA 0.698 58.855 58.100 0.094 0.000 1.329 215 Y CB 0.287 38.808 38.460 0.101 0.000 0.975 215 Y HN 0.232 nan 8.280 nan 0.000 0.561 216 G N -2.377 106.580 108.800 0.262 0.000 2.578 216 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.184 216 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.184 216 G C 1.226 176.276 174.900 0.250 0.000 1.289 216 G CA 0.500 45.734 45.100 0.224 0.000 0.847 216 G HN 0.289 nan 8.290 nan 0.000 0.880 217 T N -0.333 114.350 114.554 0.215 0.000 3.113 217 T HA 0.169 4.518 4.350 -0.001 0.000 0.256 217 T C 2.183 177.030 174.700 0.245 0.000 1.131 217 T CA 0.101 62.326 62.100 0.208 0.000 1.074 217 T CB -0.035 68.903 68.868 0.116 0.000 0.944 217 T HN -0.009 nan 8.240 nan 0.000 0.516 218 I N 2.877 123.578 120.570 0.218 0.000 2.151 218 I HA -0.160 4.009 4.170 -0.001 0.000 0.243 218 I C 2.838 179.080 176.117 0.209 0.000 1.080 218 I CA 1.445 62.868 61.300 0.205 0.000 1.339 218 I CB -1.268 36.829 38.000 0.162 0.000 1.039 218 I HN 0.352 nan 8.210 nan 0.000 0.409 219 V N -1.848 118.192 119.914 0.210 0.000 2.688 219 V HA -0.210 3.909 4.120 -0.001 0.000 0.256 219 V C 2.521 178.755 176.094 0.233 0.000 1.084 219 V CA 2.001 64.412 62.300 0.186 0.000 1.103 219 V CB -1.229 30.662 31.823 0.113 0.000 0.688 219 V HN 0.345 nan 8.190 nan 0.000 0.480 220 S N 0.413 116.303 115.700 0.318 0.000 2.406 220 S HA -0.081 4.389 4.470 -0.001 0.000 0.228 220 S C 1.436 176.089 174.600 0.087 0.000 1.020 220 S CA 0.360 58.742 58.200 0.303 0.000 0.965 220 S CB -0.495 62.907 63.200 0.335 0.000 0.798 220 S HN 0.796 nan 8.310 nan 0.000 0.488 221 R N 0.091 120.568 120.500 -0.038 0.000 2.404 221 R HA 0.050 4.390 4.340 -0.001 0.000 0.315 221 R C -0.595 175.569 176.300 -0.227 0.000 1.032 221 R CA 0.286 56.074 56.100 -0.520 0.000 0.992 221 R CB -0.753 29.389 30.300 -0.265 0.000 0.959 221 R HN 0.405 nan 8.270 nan 0.000 0.428 222 F N 0.917 120.729 119.950 -0.230 0.000 3.093 222 F HA -0.309 4.217 4.527 -0.001 0.000 0.287 222 F C 0.401 176.197 175.800 -0.007 0.000 0.882 222 F CA 0.997 58.942 58.000 -0.091 0.000 1.063 222 F CB -1.111 37.849 39.000 -0.068 0.000 1.097 222 F HN 0.563 nan 8.300 nan 0.000 0.604 223 K N 1.744 122.214 120.400 0.117 0.000 2.472 223 K HA 0.129 4.448 4.320 -0.001 0.000 0.280 223 K C 0.499 177.183 176.600 0.139 0.000 1.028 223 K CA 0.659 57.027 56.287 0.135 0.000 1.045 223 K CB 0.187 32.777 32.500 0.150 0.000 0.902 223 K HN 0.256 nan 8.250 nan 0.000 0.478 224 D N 2.293 122.769 120.400 0.126 0.000 2.800 224 D HA -0.188 4.451 4.640 -0.001 0.000 0.232 224 D C -0.722 175.670 176.300 0.153 0.000 1.137 224 D CA 0.985 55.053 54.000 0.114 0.000 0.718 224 D CB -1.666 39.190 40.800 0.094 0.000 1.084 224 D HN 0.515 nan 8.370 nan 0.000 0.432 225 C N -0.494 118.914 119.300 0.179 0.000 3.245 225 C HA 0.599 5.059 4.460 -0.001 0.000 0.254 225 C C 2.222 177.298 174.990 0.142 0.000 1.931 225 C CA -0.081 59.064 59.018 0.212 0.000 1.726 225 C CB -0.342 27.581 27.740 0.305 0.000 3.348 225 C HN 0.599 nan 8.230 nan 0.000 0.458 226 A N 1.127 124.021 122.820 0.124 0.000 1.986 226 A HA -0.013 4.306 4.320 -0.001 0.000 0.220 226 A C 2.318 180.015 177.584 0.188 0.000 1.171 226 A CA 2.238 54.346 52.037 0.119 0.000 0.640 226 A CB -0.440 18.610 19.000 0.084 0.000 0.811 226 A HN 0.679 nan 8.150 nan 0.000 0.451 227 A N -0.317 122.633 122.820 0.217 0.000 1.877 227 A HA -0.085 4.235 4.320 -0.001 0.000 0.216 227 A C 2.168 179.955 177.584 0.338 0.000 1.186 227 A CA 1.512 53.752 52.037 0.339 0.000 0.620 227 A CB -0.636 18.532 19.000 0.280 0.000 0.822 227 A HN 0.481 nan 8.150 nan 0.000 0.443 228 L N -0.862 120.484 121.223 0.204 0.000 2.079 228 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 228 L C 3.056 179.982 176.870 0.094 0.000 1.081 228 L CA 1.041 55.958 54.840 0.127 0.000 0.752 228 L CB -0.389 41.624 42.059 -0.076 0.000 0.896 228 L HN 0.488 nan 8.230 nan 0.000 0.433 229 A N -1.015 121.834 122.820 0.048 0.000 1.873 229 A HA -0.198 4.121 4.320 -0.001 0.000 0.215 229 A C 2.310 179.975 177.584 0.135 0.000 1.186 229 A CA 2.203 54.252 52.037 0.020 0.000 0.616 229 A CB -0.876 18.129 19.000 0.008 0.000 0.823 229 A HN 0.344 nan 8.150 nan 0.000 0.442 230 T N -0.464 114.232 114.554 0.237 0.000 2.684 230 T HA -0.153 4.197 4.350 -0.001 0.000 0.267 230 T C 1.621 176.525 174.700 0.340 0.000 1.036 230 T CA 1.628 63.883 62.100 0.258 0.000 1.148 230 T CB -0.425 68.605 68.868 0.269 0.000 0.863 230 T HN 0.418 nan 8.240 nan 0.000 0.436 231 F N 2.189 122.326 119.950 0.312 0.000 2.065 231 F HA -0.084 4.442 4.527 -0.001 0.000 0.298 231 F C 2.492 178.381 175.800 0.149 0.000 1.112 231 F CA 1.351 59.556 58.000 0.341 0.000 1.212 231 F CB -1.249 37.975 39.000 0.374 0.000 0.975 231 F HN 0.206 nan 8.300 nan 0.000 0.476 232 G N -1.786 107.045 108.800 0.052 0.000 2.450 232 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.220 232 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.220 232 G C 1.563 176.452 174.900 -0.018 0.000 1.130 232 G CA 1.253 46.285 45.100 -0.114 0.000 0.760 232 G HN 0.547 nan 8.290 nan 0.000 0.557 233 H N -0.222 118.823 119.070 -0.042 0.000 2.363 233 H HA 0.106 4.661 4.556 -0.001 0.000 0.301 233 H C 2.305 177.574 175.328 -0.098 0.000 1.074 233 H CA 1.052 57.060 56.048 -0.068 0.000 1.354 233 H CB -0.256 29.471 29.762 -0.060 0.000 1.397 233 H HN 0.201 nan 8.280 nan 0.000 0.516 234 L N 0.153 121.273 121.223 -0.172 0.000 1.970 234 L HA -0.209 4.130 4.340 -0.001 0.000 0.212 234 L C 2.464 179.197 176.870 -0.229 0.000 1.071 234 L CA 1.915 56.587 54.840 -0.280 0.000 0.751 234 L CB -1.257 40.699 42.059 -0.172 0.000 0.889 234 L HN 0.470 nan 8.230 nan 0.000 0.432 235 C N -0.104 119.134 119.300 -0.102 0.000 2.336 235 C HA -0.275 4.184 4.460 -0.001 0.000 0.275 235 C C 2.674 177.578 174.990 -0.144 0.000 1.175 235 C CA 1.488 60.441 59.018 -0.108 0.000 1.771 235 C CB -1.264 26.375 27.740 -0.167 0.000 2.030 235 C HN 0.508 nan 8.230 nan 0.000 0.442 236 K N -0.042 120.265 120.400 -0.154 0.000 2.209 236 K HA -0.080 4.239 4.320 -0.001 0.000 0.204 236 K C 1.839 178.326 176.600 -0.188 0.000 1.048 236 K CA 1.003 57.209 56.287 -0.135 0.000 0.940 236 K CB -0.156 32.299 32.500 -0.076 0.000 0.729 236 K HN 0.483 nan 8.250 nan 0.000 0.451 237 I N 1.127 121.508 120.570 -0.315 0.000 2.277 237 I HA -0.176 3.994 4.170 -0.001 0.000 0.243 237 I C 2.575 178.521 176.117 -0.284 0.000 1.094 237 I CA 1.565 62.657 61.300 -0.347 0.000 1.393 237 I CB -1.493 36.182 38.000 -0.542 0.000 1.078 237 I HN 0.245 nan 8.210 nan 0.000 0.417 238 T N -0.952 113.416 114.554 -0.310 0.000 2.788 238 T HA -0.036 4.313 4.350 -0.001 0.000 0.268 238 T C 1.757 176.353 174.700 -0.173 0.000 1.044 238 T CA 1.254 63.181 62.100 -0.288 0.000 1.139 238 T CB -0.665 68.014 68.868 -0.315 0.000 0.867 238 T HN 0.502 nan 8.240 nan 0.000 0.454 239 G N 1.367 110.087 108.800 -0.133 0.000 2.179 239 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.260 239 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.260 239 G C 0.140 175.015 174.900 -0.042 0.000 0.977 239 G CA 0.362 45.413 45.100 -0.082 0.000 0.641 239 G HN 0.593 nan 8.290 nan 0.000 0.533 240 M N 1.144 120.728 119.600 -0.027 0.000 2.202 240 M HA 0.451 4.930 4.480 -0.001 0.000 0.316 240 M C 1.497 177.824 176.300 0.046 0.000 1.138 240 M CA 0.228 55.552 55.300 0.041 0.000 1.151 240 M CB 0.971 33.637 32.600 0.110 0.000 1.422 240 M HN 0.385 nan 8.290 nan 0.000 0.471 241 S N 0.355 116.100 115.700 0.075 0.000 2.589 241 S HA -0.045 4.424 4.470 -0.001 0.000 0.256 241 S C 1.336 175.979 174.600 0.072 0.000 1.383 241 S CA 0.447 58.685 58.200 0.063 0.000 0.983 241 S CB 0.457 63.705 63.200 0.080 0.000 0.908 241 S HN 0.867 nan 8.310 nan 0.000 0.572 242 T N -1.000 113.580 114.554 0.044 0.000 3.113 242 T HA 0.056 4.406 4.350 -0.001 0.000 0.263 242 T C 1.023 175.819 174.700 0.160 0.000 1.143 242 T CA 1.146 63.263 62.100 0.027 0.000 1.090 242 T CB -0.346 68.514 68.868 -0.014 0.000 0.922 242 T HN 0.801 nan 8.240 nan 0.000 0.521 243 E N -0.314 119.991 120.200 0.176 0.000 2.535 243 E HA 0.065 4.414 4.350 -0.001 0.000 0.216 243 E C 0.878 177.609 176.600 0.218 0.000 0.845 243 E CA 0.048 56.573 56.400 0.208 0.000 1.306 243 E CB -0.349 29.435 29.700 0.140 0.000 1.291 243 E HN 0.292 nan 8.360 nan 0.000 0.635 244 D N 2.246 122.773 120.400 0.211 0.000 2.133 244 D HA -0.121 4.518 4.640 -0.001 0.000 0.195 244 D C 2.172 178.700 176.300 0.381 0.000 0.997 244 D CA 1.537 55.691 54.000 0.256 0.000 0.840 244 D CB -0.120 40.831 40.800 0.253 0.000 0.947 244 D HN 0.038 nan 8.370 nan 0.000 0.452 245 V N 1.067 121.232 119.914 0.420 0.000 2.287 245 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 245 V C 2.515 178.919 176.094 0.516 0.000 1.053 245 V CA 2.116 64.750 62.300 0.556 0.000 1.027 245 V CB -1.078 31.103 31.823 0.596 0.000 0.646 245 V HN 0.228 nan 8.190 nan 0.000 0.447 246 T N 0.498 115.299 114.554 0.411 0.000 2.720 246 T HA -0.215 4.134 4.350 -0.001 0.000 0.268 246 T C 2.015 176.819 174.700 0.174 0.000 1.037 246 T CA 2.221 64.482 62.100 0.269 0.000 1.144 246 T CB -0.593 68.403 68.868 0.212 0.000 0.864 246 T HN 0.800 nan 8.240 nan 0.000 0.444 247 T N -1.671 112.974 114.554 0.152 0.000 2.915 247 T HA -0.112 4.237 4.350 -0.001 0.000 0.269 247 T C 1.564 176.243 174.700 -0.035 0.000 1.071 247 T CA 0.568 62.688 62.100 0.032 0.000 1.132 247 T CB -0.725 68.139 68.868 -0.006 0.000 0.878 247 T HN 0.556 nan 8.240 nan 0.000 0.479 248 W N 1.347 122.613 121.300 -0.057 0.000 3.077 248 W HA 0.443 5.103 4.660 -0.001 0.000 0.245 248 W C 0.048 176.456 176.519 -0.186 0.000 1.316 248 W CA -0.938 56.261 57.345 -0.244 0.000 1.537 248 W CB -0.197 28.875 29.460 -0.645 0.000 1.131 248 W HN 0.197 nan 8.180 nan 0.000 0.695 249 I N 2.120 122.745 120.570 0.091 0.000 2.533 249 I HA -0.064 4.106 4.170 -0.001 0.000 0.284 249 I C -0.060 175.931 176.117 -0.211 0.000 1.109 249 I CA 0.291 61.457 61.300 -0.223 0.000 1.412 249 I CB 0.479 38.355 38.000 -0.207 0.000 1.396 249 I HN -0.179 nan 8.210 nan 0.000 0.543 250 L N 5.147 126.200 121.223 -0.283 0.000 3.193 250 L HA 0.445 4.785 4.340 -0.001 0.000 0.305 250 L C -0.653 176.112 176.870 -0.175 0.000 1.299 250 L CA -0.126 54.615 54.840 -0.165 0.000 0.904 250 L CB -0.714 41.302 42.059 -0.072 0.000 1.331 250 L HN 0.442 nan 8.230 nan 0.000 0.588 251 N N -0.023 118.537 118.700 -0.233 0.000 2.430 251 N HA 0.345 5.085 4.740 -0.001 0.000 0.290 251 N C 0.631 176.066 175.510 -0.124 0.000 1.063 251 N CA -0.805 52.147 53.050 -0.164 0.000 0.883 251 N CB 2.205 40.579 38.487 -0.188 0.000 1.465 251 N HN 0.151 nan 8.380 nan 0.000 0.493 252 R N 2.316 122.770 120.500 -0.078 0.000 2.162 252 R HA -0.287 4.053 4.340 -0.001 0.000 0.245 252 R C 1.212 177.480 176.300 -0.054 0.000 1.129 252 R CA 2.470 58.536 56.100 -0.057 0.000 0.940 252 R CB -0.076 30.200 30.300 -0.040 0.000 0.875 252 R HN 0.784 nan 8.270 nan 0.000 0.437 253 E N -0.364 119.807 120.200 -0.049 0.000 2.347 253 E HA -0.083 4.267 4.350 -0.001 0.000 0.196 253 E C 1.711 178.301 176.600 -0.017 0.000 1.008 253 E CA 1.155 57.535 56.400 -0.033 0.000 0.852 253 E CB 0.102 29.782 29.700 -0.033 0.000 0.783 253 E HN 0.302 nan 8.360 nan 0.000 0.505 254 V N 0.994 120.885 119.914 -0.040 0.000 2.992 254 V HA 0.056 4.176 4.120 -0.001 0.000 0.250 254 V C 2.323 178.405 176.094 -0.020 0.000 1.090 254 V CA 1.135 63.438 62.300 0.004 0.000 1.101 254 V CB 0.233 32.006 31.823 -0.083 0.000 0.743 254 V HN 0.419 nan 8.190 nan 0.000 0.468 255 A N -0.241 122.536 122.820 -0.072 0.000 2.016 255 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 255 A C 1.933 179.484 177.584 -0.055 0.000 1.162 255 A CA 1.469 53.464 52.037 -0.071 0.000 0.662 255 A CB -0.360 18.595 19.000 -0.076 0.000 0.812 255 A HN 0.468 nan 8.150 nan 0.000 0.450 256 D N 0.156 120.532 120.400 -0.040 0.000 2.084 256 D HA -0.130 4.509 4.640 -0.001 0.000 0.194 256 D C 1.877 178.158 176.300 -0.031 0.000 0.990 256 D CA 1.525 55.508 54.000 -0.030 0.000 0.826 256 D CB -0.378 40.410 40.800 -0.021 0.000 0.971 256 D HN 0.604 nan 8.370 nan 0.000 0.453 257 E N -0.215 119.969 120.200 -0.026 0.000 2.160 257 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 257 E C 1.855 178.383 176.600 -0.120 0.000 0.991 257 E CA 0.745 57.122 56.400 -0.037 0.000 0.810 257 E CB -0.062 29.650 29.700 0.020 0.000 0.742 257 E HN 0.106 nan 8.360 nan 0.000 0.466 258 M N 0.133 119.637 119.600 -0.160 0.000 2.254 258 M HA -0.066 4.414 4.480 -0.001 0.000 0.265 258 M C 1.901 178.120 176.300 -0.135 0.000 1.066 258 M CA 1.086 56.229 55.300 -0.262 0.000 1.123 258 M CB 0.134 32.596 32.600 -0.230 0.000 1.388 258 M HN -0.062 nan 8.290 nan 0.000 0.425 259 V N 0.076 119.949 119.914 -0.070 0.000 2.358 259 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 259 V C 2.432 178.528 176.094 0.004 0.000 1.047 259 V CA 2.043 64.327 62.300 -0.027 0.000 1.035 259 V CB -0.764 31.046 31.823 -0.022 0.000 0.658 259 V HN 0.595 nan 8.190 nan 0.000 0.452 260 Q N -0.822 118.982 119.800 0.006 0.000 2.096 260 Q HA -0.253 4.087 4.340 -0.001 0.000 0.204 260 Q C 2.263 178.338 176.000 0.126 0.000 0.982 260 Q CA 2.075 57.919 55.803 0.067 0.000 0.850 260 Q CB -0.100 28.658 28.738 0.034 0.000 0.901 260 Q HN 0.574 nan 8.270 nan 0.000 0.422 261 M N -0.764 118.875 119.600 0.065 0.000 2.132 261 M HA -0.120 4.360 4.480 -0.001 0.000 0.263 261 M C 1.636 178.101 176.300 0.275 0.000 1.065 261 M CA 1.060 56.477 55.300 0.194 0.000 1.122 261 M CB 0.119 32.737 32.600 0.030 0.000 1.365 261 M HN 0.212 nan 8.290 nan 0.000 0.411 262 M N 0.445 120.127 119.600 0.136 0.000 2.495 262 M HA 0.183 4.663 4.480 -0.001 0.000 0.237 262 M C 0.099 176.473 176.300 0.124 0.000 1.131 262 M CA -0.129 55.251 55.300 0.133 0.000 1.032 262 M CB -1.186 31.463 32.600 0.082 0.000 1.513 262 M HN 0.183 nan 8.290 nan 0.000 0.488 263 L N 3.391 124.692 121.223 0.130 0.000 2.640 263 L HA 0.123 4.463 4.340 -0.001 0.000 0.280 263 L C -2.255 174.663 176.870 0.081 0.000 1.229 263 L CA -0.658 54.218 54.840 0.060 0.000 0.919 263 L CB -0.407 41.630 42.059 -0.037 0.000 1.168 263 L HN -0.051 nan 8.230 nan 0.000 0.496 264 P HA 0.254 nan 4.420 nan 0.000 0.271 264 P C 0.120 177.452 177.300 0.053 0.000 1.244 264 P CA 0.725 63.851 63.100 0.044 0.000 0.793 264 P CB 0.337 32.048 31.700 0.018 0.000 0.984 265 G N 0.666 109.501 108.800 0.058 0.000 2.324 265 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.292 265 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.292 265 G C 0.327 175.324 174.900 0.162 0.000 1.079 265 G CA -0.215 44.930 45.100 0.074 0.000 1.026 265 G HN 0.490 nan 8.290 nan 0.000 0.506 266 Q N -0.805 119.111 119.800 0.194 0.000 2.043 266 Q HA 0.145 4.485 4.340 -0.001 0.000 0.219 266 Q C 0.962 177.132 176.000 0.283 0.000 0.762 266 Q CA 0.466 56.476 55.803 0.346 0.000 0.943 266 Q CB 0.343 29.322 28.738 0.402 0.000 1.194 266 Q HN 0.861 nan 8.270 nan 0.000 0.447 267 E N 0.914 121.132 120.200 0.030 0.000 2.722 267 E HA -0.223 4.127 4.350 -0.001 0.000 0.265 267 E C 0.908 177.476 176.600 -0.053 0.000 1.081 267 E CA 0.695 57.001 56.400 -0.156 0.000 0.781 267 E CB -1.773 27.554 29.700 -0.621 0.000 1.372 267 E HN 0.565 nan 8.360 nan 0.000 0.423 268 I N -1.535 119.037 120.570 0.004 0.000 3.001 268 I HA -0.098 4.072 4.170 -0.001 0.000 0.268 268 I C 1.274 177.390 176.117 -0.002 0.000 1.267 268 I CA 1.394 62.686 61.300 -0.012 0.000 1.472 268 I CB -0.020 37.898 38.000 -0.137 0.000 1.089 268 I HN -0.024 nan 8.210 nan 0.000 0.468 269 D N 0.103 120.492 120.400 -0.018 0.000 2.538 269 D HA 0.157 4.796 4.640 -0.001 0.000 0.231 269 D C 0.124 176.407 176.300 -0.029 0.000 1.229 269 D CA -0.243 53.746 54.000 -0.018 0.000 0.828 269 D CB 0.135 40.925 40.800 -0.016 0.000 1.035 269 D HN 0.144 nan 8.370 nan 0.000 0.495 270 K N 0.661 121.032 120.400 -0.050 0.000 2.159 270 K HA 0.576 4.896 4.320 -0.001 0.000 0.266 270 K C 0.853 177.428 176.600 -0.041 0.000 0.975 270 K CA -0.416 55.832 56.287 -0.065 0.000 0.865 270 K CB 2.222 34.642 32.500 -0.135 0.000 1.087 270 K HN 0.010 nan 8.250 nan 0.000 0.446 271 A N 3.408 126.218 122.820 -0.017 0.000 1.862 271 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 271 A C -0.000 177.555 177.584 -0.047 0.000 1.251 271 A CA 1.654 53.695 52.037 0.006 0.000 0.673 271 A CB -0.493 18.523 19.000 0.027 0.000 0.843 271 A HN 0.732 nan 8.150 nan 0.000 0.458 272 D N -1.081 119.320 120.400 0.002 0.000 2.329 272 D HA 0.593 5.233 4.640 -0.001 0.000 0.232 272 D C -0.527 175.768 176.300 -0.009 0.000 1.088 272 D CA 0.330 54.343 54.000 0.022 0.000 0.835 272 D CB 1.409 42.347 40.800 0.230 0.000 1.078 272 D HN 0.282 nan 8.370 nan 0.000 0.495 273 S N 1.338 116.971 115.700 -0.112 0.000 2.570 273 S HA 0.244 4.713 4.470 -0.001 0.000 0.270 273 S C -0.088 174.459 174.600 -0.088 0.000 1.149 273 S CA -0.647 57.421 58.200 -0.219 0.000 0.837 273 S CB 0.423 63.502 63.200 -0.201 0.000 1.124 273 S HN 0.449 nan 8.310 nan 0.000 0.465 274 Y N 1.796 122.174 120.300 0.129 0.000 2.274 274 Y HA -0.119 4.430 4.550 -0.001 0.000 0.290 274 Y C 2.682 178.659 175.900 0.128 0.000 1.145 274 Y CA 1.457 59.605 58.100 0.080 0.000 1.203 274 Y CB -0.136 38.297 38.460 -0.046 0.000 0.984 274 Y HN 0.616 nan 8.280 nan 0.000 0.533 275 M N 1.217 121.021 119.600 0.340 0.000 2.270 275 M HA -0.243 4.236 4.480 -0.001 0.000 0.254 275 M C -1.068 175.205 176.300 -0.045 0.000 1.072 275 M CA 2.354 57.770 55.300 0.194 0.000 1.077 275 M CB -1.840 30.884 32.600 0.206 0.000 1.288 275 M HN 0.062 nan 8.290 nan 0.000 0.424 276 P HA -0.131 nan 4.420 nan 0.000 0.223 276 P C 0.266 177.117 177.300 -0.749 0.000 1.144 276 P CA 1.449 63.918 63.100 -1.050 0.000 0.783 276 P CB -0.323 30.330 31.700 -1.745 0.000 0.771 277 Y N -2.153 118.131 120.300 -0.026 0.000 2.481 277 Y HA 0.115 4.665 4.550 -0.001 0.000 0.247 277 Y C 1.798 177.793 175.900 0.158 0.000 1.151 277 Y CA -0.602 57.566 58.100 0.112 0.000 1.238 277 Y CB -0.842 37.798 38.460 0.301 0.000 1.179 277 Y HN -0.213 nan 8.280 nan 0.000 0.524 278 L N -1.421 119.923 121.223 0.202 0.000 2.171 278 L HA -0.275 4.064 4.340 -0.001 0.000 0.216 278 L C 1.593 178.538 176.870 0.126 0.000 1.084 278 L CA 1.231 56.148 54.840 0.128 0.000 0.771 278 L CB -1.552 40.555 42.059 0.081 0.000 0.890 278 L HN 0.161 nan 8.230 nan 0.000 0.437 279 I N 0.048 120.699 120.570 0.134 0.000 2.277 279 I HA -0.125 4.045 4.170 -0.001 0.000 0.243 279 I C 2.144 178.333 176.117 0.119 0.000 1.094 279 I CA 1.200 62.568 61.300 0.114 0.000 1.393 279 I CB -1.092 36.973 38.000 0.109 0.000 1.078 279 I HN 0.251 nan 8.210 nan 0.000 0.417 280 D N 0.114 120.595 120.400 0.134 0.000 2.194 280 D HA -0.108 4.531 4.640 -0.001 0.000 0.204 280 D C 2.004 178.319 176.300 0.025 0.000 0.964 280 D CA 0.867 54.898 54.000 0.053 0.000 0.846 280 D CB -0.228 40.573 40.800 0.002 0.000 0.962 280 D HN 0.196 nan 8.370 nan 0.000 0.490 281 F N 0.171 120.132 119.950 0.018 0.000 2.802 281 F HA 0.109 4.635 4.527 -0.001 0.000 0.300 281 F C 1.608 177.376 175.800 -0.054 0.000 1.168 281 F CA 0.439 58.424 58.000 -0.025 0.000 1.433 281 F CB 0.356 39.362 39.000 0.009 0.000 1.115 281 F HN 0.065 nan 8.300 nan 0.000 0.582 282 G N 0.541 109.438 108.800 0.162 0.000 2.179 282 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.257 282 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.257 282 G C 0.831 175.772 174.900 0.069 0.000 1.010 282 G CA 0.521 45.687 45.100 0.110 0.000 0.736 282 G HN 0.384 nan 8.290 nan 0.000 0.513 283 L N -0.007 121.204 121.223 -0.019 0.000 2.179 283 L HA 0.379 4.719 4.340 -0.001 0.000 0.208 283 L C 1.665 178.533 176.870 -0.003 0.000 1.096 283 L CA 2.110 56.823 54.840 -0.212 0.000 0.779 283 L CB 0.184 42.017 42.059 -0.377 0.000 0.922 283 L HN 0.385 nan 8.230 nan 0.000 0.443 284 S N -2.932 112.786 115.700 0.030 0.000 2.549 284 S HA 0.454 4.923 4.470 -0.001 0.000 0.280 284 S C 0.615 175.243 174.600 0.046 0.000 1.109 284 S CA -0.491 57.732 58.200 0.039 0.000 0.905 284 S CB 1.797 65.001 63.200 0.008 0.000 1.081 284 S HN 0.006 nan 8.310 nan 0.000 0.477 285 S N 1.982 117.704 115.700 0.038 0.000 2.452 285 S HA 0.281 4.750 4.470 -0.001 0.000 0.225 285 S C -0.367 174.245 174.600 0.020 0.000 1.057 285 S CA 0.441 58.663 58.200 0.037 0.000 0.949 285 S CB -0.020 63.202 63.200 0.037 0.000 0.836 285 S HN 0.607 nan 8.310 nan 0.000 0.518 286 K N 2.795 123.194 120.400 -0.003 0.000 2.521 286 K HA 0.363 4.682 4.320 -0.001 0.000 0.248 286 K C -0.530 176.024 176.600 -0.076 0.000 0.978 286 K CA -0.176 56.096 56.287 -0.024 0.000 0.947 286 K CB 1.481 33.968 32.500 -0.023 0.000 1.165 286 K HN 0.259 nan 8.250 nan 0.000 0.445 287 S N 1.996 117.655 115.700 -0.069 0.000 2.572 287 S HA 0.174 4.644 4.470 -0.001 0.000 0.279 287 S C -1.613 172.826 174.600 -0.268 0.000 1.341 287 S CA -0.752 57.368 58.200 -0.133 0.000 1.043 287 S CB 0.714 63.912 63.200 -0.002 0.000 0.887 287 S HN 0.341 nan 8.310 nan 0.000 0.516 288 P HA 0.095 nan 4.420 nan 0.000 0.222 288 P C 0.154 177.137 177.300 -0.528 0.000 1.157 288 P CA 0.755 63.421 63.100 -0.723 0.000 0.816 288 P CB -0.200 30.648 31.700 -1.420 0.000 0.813 289 Y N 0.356 120.605 120.300 -0.086 0.000 2.596 289 Y HA 0.220 4.769 4.550 -0.001 0.000 0.316 289 Y C 1.177 177.087 175.900 0.017 0.000 1.156 289 Y CA -0.716 57.376 58.100 -0.014 0.000 1.300 289 Y CB -1.216 37.259 38.460 0.026 0.000 1.130 289 Y HN -0.099 nan 8.280 nan 0.000 0.518 290 S N -1.108 114.631 115.700 0.065 0.000 2.614 290 S HA 0.090 4.559 4.470 -0.001 0.000 0.265 290 S C 1.240 175.871 174.600 0.052 0.000 1.303 290 S CA -0.328 57.907 58.200 0.060 0.000 1.000 290 S CB 1.715 64.925 63.200 0.016 0.000 0.935 290 S HN 0.289 nan 8.310 nan 0.000 0.551 291 S N -0.108 115.597 115.700 0.009 0.000 2.593 291 S HA 0.117 4.586 4.470 -0.001 0.000 0.217 291 S C 0.818 175.373 174.600 -0.074 0.000 0.966 291 S CA -0.125 58.031 58.200 -0.072 0.000 0.914 291 S CB -0.583 62.448 63.200 -0.281 0.000 0.776 291 S HN 0.569 nan 8.310 nan 0.000 0.523 292 V N 0.413 120.312 119.914 -0.024 0.000 3.635 292 V HA 0.337 4.456 4.120 -0.001 0.000 0.266 292 V C 1.915 178.012 176.094 0.006 0.000 1.316 292 V CA 0.147 62.443 62.300 -0.008 0.000 1.060 292 V CB 0.168 31.986 31.823 -0.008 0.000 0.820 292 V HN 0.169 nan 8.190 nan 0.000 0.447 293 K N 0.839 121.241 120.400 0.003 0.000 2.367 293 K HA 0.242 4.562 4.320 -0.001 0.000 0.194 293 K C 0.017 176.627 176.600 0.016 0.000 1.027 293 K CA 0.220 56.505 56.287 -0.004 0.000 1.075 293 K CB 0.294 32.770 32.500 -0.039 0.000 0.845 293 K HN 0.357 nan 8.250 nan 0.000 0.529 294 N N 1.505 120.238 118.700 0.056 0.000 2.918 294 N HA 0.141 4.880 4.740 -0.001 0.000 0.270 294 N C -2.332 173.291 175.510 0.188 0.000 1.536 294 N CA -1.166 51.954 53.050 0.117 0.000 0.877 294 N CB 1.453 40.022 38.487 0.137 0.000 1.190 294 N HN -0.031 nan 8.380 nan 0.000 0.492 295 P HA 0.174 nan 4.420 nan 0.000 0.261 295 P C 0.775 178.194 177.300 0.198 0.000 1.268 295 P CA 0.228 63.420 63.100 0.154 0.000 0.833 295 P CB 0.741 32.481 31.700 0.067 0.000 1.231 296 A N -0.564 122.376 122.820 0.199 0.000 1.942 296 A HA 0.059 4.378 4.320 -0.001 0.000 0.209 296 A C 1.836 179.637 177.584 0.361 0.000 1.214 296 A CA 0.221 52.384 52.037 0.210 0.000 0.686 296 A CB -1.534 17.529 19.000 0.106 0.000 0.871 296 A HN 0.071 nan 8.150 nan 0.000 0.460 297 F N 0.749 120.838 119.950 0.231 0.000 2.192 297 F HA -0.240 4.287 4.527 -0.001 0.000 0.301 297 F C 2.081 178.096 175.800 0.359 0.000 1.079 297 F CA 2.280 60.472 58.000 0.320 0.000 1.303 297 F CB -0.326 38.796 39.000 0.204 0.000 1.024 297 F HN 0.507 nan 8.300 nan 0.000 0.494 298 H N -1.055 118.181 119.070 0.277 0.000 2.307 298 H HA -0.167 4.388 4.556 -0.001 0.000 0.303 298 H C 2.068 177.450 175.328 0.090 0.000 1.073 298 H CA 2.297 58.436 56.048 0.151 0.000 1.338 298 H CB -0.784 29.096 29.762 0.195 0.000 1.389 298 H HN 0.322 nan 8.280 nan 0.000 0.503 299 F N -0.588 119.399 119.950 0.061 0.000 2.134 299 F HA -0.157 4.369 4.527 -0.001 0.000 0.299 299 F C 2.164 177.949 175.800 -0.024 0.000 1.097 299 F CA 1.712 59.703 58.000 -0.015 0.000 1.264 299 F CB -0.490 38.546 39.000 0.061 0.000 1.001 299 F HN 0.375 nan 8.300 nan 0.000 0.479 300 W N 1.113 122.426 121.300 0.020 0.000 2.381 300 W HA 0.042 4.702 4.660 -0.001 0.000 0.301 300 W C 2.320 178.684 176.519 -0.257 0.000 1.205 300 W CA 1.948 59.255 57.345 -0.064 0.000 1.285 300 W CB -1.059 28.424 29.460 0.039 0.000 1.133 300 W HN 0.027 nan 8.180 nan 0.000 0.521 301 G N -0.107 108.316 108.800 -0.630 0.000 2.432 301 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.219 301 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.219 301 G C 1.366 175.855 174.900 -0.685 0.000 1.135 301 G CA 1.288 45.823 45.100 -0.941 0.000 0.767 301 G HN 0.356 nan 8.290 nan 0.000 0.550 302 Q N -0.719 118.735 119.800 -0.577 0.000 2.123 302 Q HA 0.147 4.486 4.340 -0.001 0.000 0.196 302 Q C 2.354 178.081 176.000 -0.454 0.000 0.958 302 Q CA 0.430 55.946 55.803 -0.478 0.000 0.841 302 Q CB -0.392 28.033 28.738 -0.521 0.000 0.915 302 Q HN 0.352 nan 8.270 nan 0.000 0.455 303 L N -0.010 120.881 121.223 -0.554 0.000 2.046 303 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 303 L C 1.814 178.474 176.870 -0.351 0.000 1.077 303 L CA 2.208 56.787 54.840 -0.436 0.000 0.747 303 L CB -1.115 40.646 42.059 -0.496 0.000 0.896 303 L HN 0.238 nan 8.230 nan 0.000 0.432 304 T N 0.060 114.322 114.554 -0.487 0.000 2.643 304 T HA -0.178 4.171 4.350 -0.001 0.000 0.264 304 T C 1.933 176.345 174.700 -0.479 0.000 1.045 304 T CA 1.598 63.380 62.100 -0.530 0.000 1.155 304 T CB -0.811 67.555 68.868 -0.837 0.000 0.863 304 T HN 0.508 nan 8.240 nan 0.000 0.420 305 A N 1.301 123.822 122.820 -0.498 0.000 1.927 305 A HA -0.109 4.211 4.320 -0.001 0.000 0.220 305 A C 2.282 179.699 177.584 -0.278 0.000 1.185 305 A CA 1.701 53.495 52.037 -0.404 0.000 0.639 305 A CB -0.922 17.867 19.000 -0.353 0.000 0.820 305 A HN 0.402 nan 8.150 nan 0.000 0.451 306 L N -0.960 120.119 121.223 -0.241 0.000 2.005 306 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 306 L C 2.026 178.787 176.870 -0.182 0.000 1.072 306 L CA 1.640 56.376 54.840 -0.173 0.000 0.744 306 L CB -0.618 41.353 42.059 -0.146 0.000 0.895 306 L HN 0.245 nan 8.230 nan 0.000 0.433 307 L N -0.509 120.591 121.223 -0.205 0.000 2.351 307 L HA -0.161 4.179 4.340 -0.001 0.000 0.220 307 L C 1.663 178.414 176.870 -0.199 0.000 1.127 307 L CA 1.155 55.866 54.840 -0.215 0.000 0.786 307 L CB -1.065 40.878 42.059 -0.193 0.000 0.914 307 L HN 0.262 nan 8.230 nan 0.000 0.443 308 L N -0.975 120.128 121.223 -0.201 0.000 2.728 308 L HA 0.194 4.534 4.340 -0.001 0.000 0.235 308 L C 0.769 177.543 176.870 -0.159 0.000 1.197 308 L CA 0.154 54.889 54.840 -0.176 0.000 0.992 308 L CB -0.813 41.091 42.059 -0.258 0.000 1.263 308 L HN 0.228 nan 8.230 nan 0.000 0.484 309 R N -1.067 119.341 120.500 -0.153 0.000 3.407 309 R HA -0.148 4.191 4.340 -0.001 0.000 0.277 309 R C 0.324 176.568 176.300 -0.093 0.000 1.119 309 R CA 0.715 56.744 56.100 -0.118 0.000 0.750 309 R CB -1.924 28.315 30.300 -0.101 0.000 1.258 309 R HN 0.299 nan 8.270 nan 0.000 0.432 310 S N -0.853 114.792 115.700 -0.092 0.000 2.565 310 S HA 0.267 4.736 4.470 -0.001 0.000 0.274 310 S C 1.659 176.251 174.600 -0.013 0.000 1.309 310 S CA 0.106 58.291 58.200 -0.025 0.000 1.043 310 S CB 1.135 64.341 63.200 0.011 0.000 0.939 310 S HN 0.346 nan 8.310 nan 0.000 0.504 311 T N 2.460 117.020 114.554 0.011 0.000 3.035 311 T HA 0.040 4.390 4.350 -0.001 0.000 0.259 311 T C 1.688 176.371 174.700 -0.028 0.000 1.078 311 T CA 0.350 62.441 62.100 -0.014 0.000 1.132 311 T CB -0.137 68.722 68.868 -0.014 0.000 0.900 311 T HN 0.758 nan 8.240 nan 0.000 0.480 312 R N 1.248 121.723 120.500 -0.042 0.000 2.206 312 R HA 0.482 4.821 4.340 -0.001 0.000 0.198 312 R C 2.492 178.753 176.300 -0.064 0.000 0.986 312 R CA 0.731 56.783 56.100 -0.080 0.000 1.029 312 R CB -0.688 29.510 30.300 -0.171 0.000 0.966 312 R HN 0.299 nan 8.270 nan 0.000 0.487 313 A N 2.811 125.605 122.820 -0.043 0.000 1.917 313 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 313 A C 2.160 179.708 177.584 -0.059 0.000 1.182 313 A CA 1.635 53.635 52.037 -0.062 0.000 0.633 313 A CB -0.557 18.398 19.000 -0.075 0.000 0.819 313 A HN 0.441 nan 8.150 nan 0.000 0.448 314 R N -0.177 120.297 120.500 -0.044 0.000 2.165 314 R HA -0.214 4.126 4.340 -0.001 0.000 0.254 314 R C 0.568 176.862 176.300 -0.009 0.000 1.153 314 R CA 1.823 57.907 56.100 -0.026 0.000 0.971 314 R CB -0.699 29.587 30.300 -0.022 0.000 0.878 314 R HN 0.661 nan 8.270 nan 0.000 0.449 315 N N 0.222 118.917 118.700 -0.009 0.000 2.453 315 N HA 0.261 5.000 4.740 -0.001 0.000 0.270 315 N C -1.076 174.449 175.510 0.025 0.000 1.195 315 N CA -0.533 52.523 53.050 0.010 0.000 0.902 315 N CB 1.055 39.546 38.487 0.005 0.000 1.186 315 N HN 0.201 nan 8.380 nan 0.000 0.510 316 A N 1.420 124.256 122.820 0.026 0.000 2.312 316 A HA 0.408 4.728 4.320 -0.001 0.000 0.328 316 A C 0.264 177.927 177.584 0.132 0.000 1.158 316 A CA -0.790 51.293 52.037 0.076 0.000 0.821 316 A CB 0.632 19.635 19.000 0.005 0.000 1.170 316 A HN 0.341 nan 8.150 nan 0.000 0.490 317 R N 2.429 123.059 120.500 0.218 0.000 2.442 317 R HA 0.118 4.457 4.340 -0.001 0.000 0.291 317 R C -0.493 175.970 176.300 0.272 0.000 1.069 317 R CA -0.028 56.192 56.100 0.199 0.000 1.022 317 R CB 0.435 30.820 30.300 0.142 0.000 0.976 317 R HN 0.787 nan 8.270 nan 0.000 0.443 318 Q N 4.570 124.510 119.800 0.232 0.000 2.322 318 Q HA 0.295 4.634 4.340 -0.001 0.000 0.256 318 Q C -2.107 174.059 176.000 0.278 0.000 0.960 318 Q CA -2.002 53.988 55.803 0.312 0.000 0.934 318 Q CB 1.110 30.014 28.738 0.275 0.000 1.200 318 Q HN 0.446 nan 8.270 nan 0.000 0.435 319 P HA 0.087 nan 4.420 nan 0.000 0.270 319 P C -0.957 176.443 177.300 0.166 0.000 1.223 319 P CA -0.157 63.057 63.100 0.191 0.000 0.785 319 P CB 0.649 32.452 31.700 0.172 0.000 0.923 320 D N 0.204 120.665 120.400 0.101 0.000 2.387 320 D HA 0.117 4.756 4.640 -0.001 0.000 0.251 320 D C -0.050 176.243 176.300 -0.011 0.000 1.141 320 D CA 0.132 54.189 54.000 0.094 0.000 0.987 320 D CB -0.014 40.828 40.800 0.069 0.000 1.116 320 D HN 0.333 nan 8.370 nan 0.000 0.491 321 D N -0.181 120.203 120.400 -0.028 0.000 2.686 321 D HA -0.173 4.466 4.640 -0.001 0.000 0.235 321 D C -0.269 175.897 176.300 -0.224 0.000 1.160 321 D CA 0.719 54.657 54.000 -0.102 0.000 0.645 321 D CB -1.213 39.560 40.800 -0.045 0.000 1.039 321 D HN 0.388 nan 8.370 nan 0.000 0.423 322 I N -3.921 116.350 120.570 -0.499 0.000 3.206 322 I HA 0.439 4.609 4.170 -0.001 0.000 0.313 322 I C 0.419 176.111 176.117 -0.708 0.000 1.103 322 I CA -1.109 59.862 61.300 -0.547 0.000 0.985 322 I CB 1.775 39.465 38.000 -0.518 0.000 1.240 322 I HN -0.261 nan 8.210 nan 0.000 0.464 323 E N 1.286 121.225 120.200 -0.435 0.000 1.852 323 E HA 0.152 4.501 4.350 -0.001 0.000 0.276 323 E C -0.222 176.211 176.600 -0.280 0.000 1.163 323 E CA -0.075 56.155 56.400 -0.283 0.000 1.117 323 E CB -0.013 29.609 29.700 -0.129 0.000 1.124 323 E HN 0.643 nan 8.360 nan 0.000 0.458 324 Y N 0.952 121.122 120.300 -0.215 0.000 2.049 324 Y HA -0.304 4.246 4.550 -0.001 0.000 0.277 324 Y C 2.604 178.495 175.900 -0.015 0.000 1.143 324 Y CA 1.414 59.332 58.100 -0.303 0.000 1.115 324 Y CB -0.707 37.564 38.460 -0.316 0.000 0.975 324 Y HN 0.335 nan 8.280 nan 0.000 0.487 325 T N -0.378 114.300 114.554 0.207 0.000 2.564 325 T HA -0.306 4.043 4.350 -0.001 0.000 0.264 325 T C 2.153 176.956 174.700 0.172 0.000 1.100 325 T CA 2.241 64.448 62.100 0.180 0.000 1.171 325 T CB -0.699 68.246 68.868 0.127 0.000 0.863 325 T HN 0.321 nan 8.240 nan 0.000 0.430 326 S N 0.511 116.280 115.700 0.116 0.000 2.399 326 S HA -0.005 4.464 4.470 -0.001 0.000 0.231 326 S C 1.813 176.499 174.600 0.143 0.000 1.022 326 S CA 0.568 58.832 58.200 0.107 0.000 0.983 326 S CB -0.308 62.922 63.200 0.051 0.000 0.803 326 S HN 0.152 nan 8.310 nan 0.000 0.480 327 L N 1.149 122.472 121.223 0.167 0.000 2.291 327 L HA 0.038 4.377 4.340 -0.001 0.000 0.214 327 L C 2.269 179.416 176.870 0.462 0.000 1.120 327 L CA 1.537 56.548 54.840 0.285 0.000 0.799 327 L CB -1.263 40.962 42.059 0.278 0.000 0.925 327 L HN 0.249 nan 8.230 nan 0.000 0.446 328 T N -2.144 112.671 114.554 0.435 0.000 2.983 328 T HA -0.095 4.254 4.350 -0.001 0.000 0.250 328 T C 1.858 176.811 174.700 0.421 0.000 1.037 328 T CA 1.355 63.757 62.100 0.502 0.000 1.142 328 T CB 0.006 69.208 68.868 0.557 0.000 0.876 328 T HN 0.490 nan 8.240 nan 0.000 0.455 329 T N 1.466 116.218 114.554 0.331 0.000 2.746 329 T HA -0.005 4.344 4.350 -0.001 0.000 0.267 329 T C 2.249 177.075 174.700 0.209 0.000 1.039 329 T CA 1.404 63.669 62.100 0.274 0.000 1.142 329 T CB -0.598 68.416 68.868 0.243 0.000 0.866 329 T HN 0.252 nan 8.240 nan 0.000 0.444 330 A N 1.694 124.646 122.820 0.219 0.000 1.892 330 A HA 0.110 4.429 4.320 -0.001 0.000 0.218 330 A C 2.778 180.634 177.584 0.453 0.000 1.188 330 A CA 2.197 54.387 52.037 0.255 0.000 0.631 330 A CB -1.755 17.362 19.000 0.196 0.000 0.822 330 A HN 0.698 nan 8.150 nan 0.000 0.447 331 G N -0.628 108.478 108.800 0.509 0.000 2.421 331 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.216 331 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.216 331 G C 1.554 176.545 174.900 0.152 0.000 1.171 331 G CA 0.894 46.185 45.100 0.318 0.000 0.775 331 G HN 0.426 nan 8.290 nan 0.000 0.543 332 L N -0.034 121.300 121.223 0.185 0.000 2.017 332 L HA -0.036 4.303 4.340 -0.001 0.000 0.208 332 L C 2.745 179.677 176.870 0.103 0.000 1.073 332 L CA 1.804 56.707 54.840 0.104 0.000 0.745 332 L CB -0.438 41.728 42.059 0.178 0.000 0.894 332 L HN 0.300 nan 8.230 nan 0.000 0.432 333 L N -0.669 120.635 121.223 0.135 0.000 2.017 333 L HA -0.273 4.066 4.340 -0.001 0.000 0.208 333 L C 2.520 179.415 176.870 0.042 0.000 1.073 333 L CA 1.780 56.709 54.840 0.149 0.000 0.745 333 L CB -1.099 40.992 42.059 0.054 0.000 0.894 333 L HN 0.265 nan 8.230 nan 0.000 0.432 334 Y N 0.821 121.020 120.300 -0.169 0.000 2.053 334 Y HA -0.292 4.257 4.550 -0.001 0.000 0.277 334 Y C 2.542 178.069 175.900 -0.622 0.000 1.159 334 Y CA 1.523 59.236 58.100 -0.646 0.000 1.125 334 Y CB -1.201 37.039 38.460 -0.367 0.000 0.969 334 Y HN 0.317 nan 8.280 nan 0.000 0.492 335 A N -0.638 122.044 122.820 -0.231 0.000 1.917 335 A HA -0.306 4.014 4.320 -0.001 0.000 0.219 335 A C 2.350 179.797 177.584 -0.228 0.000 1.182 335 A CA 1.916 53.800 52.037 -0.255 0.000 0.633 335 A CB -1.717 17.222 19.000 -0.102 0.000 0.819 335 A HN 0.707 nan 8.150 nan 0.000 0.448 336 Y N 0.117 120.209 120.300 -0.347 0.000 2.114 336 Y HA -0.139 4.410 4.550 -0.001 0.000 0.284 336 Y C 2.776 178.291 175.900 -0.642 0.000 1.143 336 Y CA 1.457 59.259 58.100 -0.497 0.000 1.135 336 Y CB -0.337 37.990 38.460 -0.222 0.000 0.980 336 Y HN 0.373 nan 8.280 nan 0.000 0.499 337 A N -0.304 121.981 122.820 -0.892 0.000 1.849 337 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 337 A C 2.186 179.325 177.584 -0.741 0.000 1.202 337 A CA 2.497 53.650 52.037 -1.473 0.000 0.629 337 A CB -1.448 16.463 19.000 -1.816 0.000 0.834 337 A HN 0.342 nan 8.150 nan 0.000 0.447 338 V N -0.231 119.331 119.914 -0.588 0.000 2.759 338 V HA -0.110 4.010 4.120 -0.001 0.000 0.256 338 V C 2.548 178.449 176.094 -0.321 0.000 1.080 338 V CA 1.722 63.791 62.300 -0.385 0.000 1.101 338 V CB -1.091 30.480 31.823 -0.419 0.000 0.698 338 V HN 0.670 nan 8.190 nan 0.000 0.477 339 G N -1.530 107.025 108.800 -0.408 0.000 2.441 339 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.212 339 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.212 339 G C 1.835 176.496 174.900 -0.398 0.000 1.164 339 G CA 0.872 45.762 45.100 -0.349 0.000 0.811 339 G HN 0.432 nan 8.290 nan 0.000 0.535 340 S N -0.162 115.185 115.700 -0.588 0.000 2.402 340 S HA 0.107 4.576 4.470 -0.001 0.000 0.229 340 S C 0.812 175.263 174.600 -0.249 0.000 1.021 340 S CA 0.793 58.682 58.200 -0.519 0.000 0.974 340 S CB -0.062 62.649 63.200 -0.814 0.000 0.800 340 S HN 0.287 nan 8.310 nan 0.000 0.484 341 S N 0.042 115.639 115.700 -0.173 0.000 2.538 341 S HA 0.792 5.261 4.470 -0.001 0.000 0.288 341 S C -0.452 174.110 174.600 -0.064 0.000 1.108 341 S CA -0.814 57.341 58.200 -0.075 0.000 0.971 341 S CB 1.990 65.188 63.200 -0.002 0.000 1.041 341 S HN 0.431 nan 8.310 nan 0.000 0.483 342 A N 1.737 124.529 122.820 -0.046 0.000 2.284 342 A HA 0.716 5.035 4.320 -0.001 0.000 0.317 342 A C 0.348 177.920 177.584 -0.020 0.000 1.120 342 A CA -0.545 51.468 52.037 -0.040 0.000 0.900 342 A CB 0.120 19.097 19.000 -0.040 0.000 1.319 342 A HN 0.689 nan 8.150 nan 0.000 0.494 343 D N -0.333 120.055 120.400 -0.020 0.000 2.049 343 D HA -0.006 4.634 4.640 -0.001 0.000 0.233 343 D C 0.138 176.431 176.300 -0.011 0.000 0.994 343 D CA 1.191 55.184 54.000 -0.011 0.000 0.925 343 D CB -0.304 40.487 40.800 -0.015 0.000 1.146 343 D HN 0.274 nan 8.370 nan 0.000 0.472 344 L N -0.264 120.951 121.223 -0.013 0.000 3.162 344 L HA -0.126 4.214 4.340 -0.001 0.000 0.673 344 L C -0.772 176.090 176.870 -0.013 0.000 1.045 344 L CA 0.122 54.955 54.840 -0.012 0.000 1.297 344 L CB -2.145 39.908 42.059 -0.011 0.000 1.732 344 L HN 0.384 nan 8.230 nan 0.000 0.855 345 A N 3.632 126.441 122.820 -0.018 0.000 2.486 345 A HA 0.613 4.932 4.320 -0.001 0.000 0.300 345 A C 0.008 177.573 177.584 -0.032 0.000 1.048 345 A CA -0.529 51.491 52.037 -0.028 0.000 0.696 345 A CB 1.662 20.641 19.000 -0.036 0.000 1.278 345 A HN 0.581 nan 8.150 nan 0.000 0.405 346 Q N 1.075 120.853 119.800 -0.038 0.000 2.286 346 Q HA 0.107 4.446 4.340 -0.001 0.000 0.290 346 Q C 0.145 176.108 176.000 -0.061 0.000 1.049 346 Q CA 0.470 56.254 55.803 -0.033 0.000 0.923 346 Q CB 0.593 29.306 28.738 -0.042 0.000 1.183 346 Q HN 0.687 nan 8.270 nan 0.000 0.383 347 Q N 3.178 122.957 119.800 -0.036 0.000 2.390 347 Q HA 0.185 4.525 4.340 -0.001 0.000 0.216 347 Q C -0.327 175.470 176.000 -0.337 0.000 0.916 347 Q CA 0.782 56.491 55.803 -0.157 0.000 0.911 347 Q CB 0.549 29.235 28.738 -0.088 0.000 1.035 347 Q HN 0.571 nan 8.270 nan 0.000 0.541 348 F N -0.031 119.898 119.950 -0.036 0.000 2.618 348 F HA 0.507 5.033 4.527 -0.001 0.000 0.332 348 F C 0.277 176.055 175.800 -0.037 0.000 1.061 348 F CA -0.866 57.115 58.000 -0.033 0.000 0.974 348 F CB 1.819 40.804 39.000 -0.024 0.000 1.310 348 F HN 0.085 nan 8.300 nan 0.000 0.491 349 C N -0.879 118.528 119.300 0.179 0.000 3.295 349 C HA 0.725 5.184 4.460 -0.001 0.000 0.341 349 C C -0.224 174.811 174.990 0.076 0.000 1.418 349 C CA -0.578 58.491 59.018 0.085 0.000 1.240 349 C CB 0.890 28.641 27.740 0.018 0.000 1.562 349 C HN 0.651 nan 8.230 nan 0.000 0.457 350 V N 0.674 120.616 119.914 0.046 0.000 2.840 350 V HA 0.471 4.590 4.120 -0.001 0.000 0.234 350 V C 1.852 177.964 176.094 0.030 0.000 1.159 350 V CA 1.782 64.104 62.300 0.036 0.000 1.194 350 V CB 0.080 31.919 31.823 0.026 0.000 0.971 350 V HN 1.264 nan 8.190 nan 0.000 0.494 351 G N 0.419 109.236 108.800 0.027 0.000 2.798 351 G HA2 0.118 4.077 3.960 -0.001 0.000 0.202 351 G HA3 0.118 4.077 3.960 -0.001 0.000 0.202 351 G C -0.064 174.857 174.900 0.036 0.000 1.149 351 G CA 0.605 45.723 45.100 0.030 0.000 0.713 351 G HN 0.535 nan 8.290 nan 0.000 0.749 352 D N 0.963 121.384 120.400 0.036 0.000 2.193 352 D HA 0.489 5.128 4.640 -0.001 0.000 0.249 352 D C -0.459 175.847 176.300 0.010 0.000 1.034 352 D CA -0.646 53.382 54.000 0.046 0.000 0.902 352 D CB 1.727 42.560 40.800 0.055 0.000 1.182 352 D HN 0.379 nan 8.370 nan 0.000 0.436 353 N N -0.736 117.953 118.700 -0.020 0.000 2.610 353 N HA 0.228 4.967 4.740 -0.001 0.000 0.264 353 N C -1.401 174.031 175.510 -0.129 0.000 1.348 353 N CA -1.086 51.901 53.050 -0.106 0.000 0.819 353 N CB 1.721 40.091 38.487 -0.195 0.000 1.521 353 N HN 0.364 nan 8.380 nan 0.000 0.497 354 K N 1.219 121.553 120.400 -0.112 0.000 2.349 354 K HA 0.162 4.481 4.320 -0.001 0.000 0.289 354 K C -1.129 175.400 176.600 -0.119 0.000 1.064 354 K CA -0.306 55.954 56.287 -0.045 0.000 0.947 354 K CB 0.025 32.514 32.500 -0.017 0.000 1.007 354 K HN 0.504 nan 8.250 nan 0.000 0.478 355 Y N 2.365 122.663 120.300 -0.003 0.000 2.304 355 Y HA 0.195 4.745 4.550 -0.001 0.000 0.328 355 Y C 1.008 176.906 175.900 -0.005 0.000 1.123 355 Y CA -0.121 57.976 58.100 -0.005 0.000 1.218 355 Y CB 2.046 40.504 38.460 -0.004 0.000 1.207 355 Y HN 0.608 nan 8.280 nan 0.000 0.495 356 T N 3.712 118.342 114.554 0.125 0.000 4.487 356 T HA 0.235 4.584 4.350 -0.001 0.000 0.232 356 T C -2.141 172.590 174.700 0.052 0.000 0.941 356 T CA -0.761 61.382 62.100 0.072 0.000 1.315 356 T CB -0.187 68.704 68.868 0.039 0.000 0.851 356 T HN 0.487 nan 8.240 nan 0.000 0.559 357 P HA 0.300 nan 4.420 nan 0.000 0.214 357 P C 0.781 178.098 177.300 0.030 0.000 1.163 357 P CA 0.795 63.923 63.100 0.046 0.000 0.881 357 P CB 0.354 32.091 31.700 0.062 0.000 0.775 358 D N -0.607 119.810 120.400 0.028 0.000 2.340 358 D HA 0.018 4.658 4.640 -0.001 0.000 0.220 358 D C -0.142 176.166 176.300 0.012 0.000 1.039 358 D CA 0.342 54.352 54.000 0.016 0.000 0.866 358 D CB -0.450 40.357 40.800 0.012 0.000 0.913 358 D HN 0.259 nan 8.370 nan 0.000 0.523 359 D N -0.590 119.820 120.400 0.017 0.000 2.295 359 D HA 0.276 4.915 4.640 -0.001 0.000 0.248 359 D C 0.425 176.729 176.300 0.006 0.000 1.154 359 D CA 0.100 54.107 54.000 0.012 0.000 0.857 359 D CB 0.882 41.694 40.800 0.019 0.000 1.117 359 D HN -0.254 nan 8.370 nan 0.000 0.468 360 S N 1.002 116.702 115.700 -0.001 0.000 5.058 360 S HA 0.203 4.672 4.470 -0.001 0.000 0.145 360 S C -0.455 174.137 174.600 -0.012 0.000 1.005 360 S CA -0.265 57.930 58.200 -0.009 0.000 1.316 360 S CB 0.504 63.696 63.200 -0.013 0.000 2.001 360 S HN 0.644 nan 8.310 nan 0.000 0.729 361 T N 0.161 114.707 114.554 -0.013 0.000 2.848 361 T HA 0.660 5.009 4.350 -0.001 0.000 0.285 361 T C 0.883 175.578 174.700 -0.008 0.000 0.995 361 T CA -0.119 61.974 62.100 -0.013 0.000 0.970 361 T CB 1.691 70.548 68.868 -0.018 0.000 0.976 361 T HN 0.320 nan 8.240 nan 0.000 0.441 362 G N 0.933 109.730 108.800 -0.006 0.000 2.430 362 G HA2 0.509 4.468 3.960 -0.001 0.000 0.216 362 G HA3 0.509 4.468 3.960 -0.001 0.000 0.216 362 G C 0.883 175.781 174.900 -0.003 0.000 1.146 362 G CA 0.126 45.224 45.100 -0.004 0.000 0.793 362 G HN 1.655 nan 8.290 nan 0.000 0.537 363 G N -1.926 106.872 108.800 -0.004 0.000 2.406 363 G HA2 0.264 4.223 3.960 -0.001 0.000 0.680 363 G HA3 0.264 4.223 3.960 -0.001 0.000 0.680 363 G C 0.146 175.046 174.900 -0.000 0.000 1.338 363 G CA -0.528 44.570 45.100 -0.003 0.000 0.941 363 G HN 0.884 nan 8.290 nan 0.000 0.633 364 L N -1.764 119.460 121.223 0.002 0.000 4.549 364 L HA -0.262 4.077 4.340 -0.001 0.000 0.390 364 L C 2.478 179.353 176.870 0.009 0.000 0.767 364 L CA 3.271 58.114 54.840 0.006 0.000 2.397 364 L CB -2.668 39.394 42.059 0.005 0.000 1.175 364 L HN 1.086 nan 8.230 nan 0.000 0.633 365 T N -0.325 114.233 114.554 0.007 0.000 2.668 365 T HA -0.037 4.312 4.350 -0.001 0.000 0.258 365 T C 1.428 176.137 174.700 0.015 0.000 1.051 365 T CA 3.140 65.246 62.100 0.010 0.000 1.155 365 T CB -0.205 68.668 68.868 0.007 0.000 0.864 365 T HN 0.809 nan 8.240 nan 0.000 0.413 366 T N 1.686 116.245 114.554 0.009 0.000 7.522 366 T HA -0.486 3.863 4.350 -0.001 0.000 0.228 366 T C 1.002 175.722 174.700 0.034 0.000 1.594 366 T CA 1.609 63.715 62.100 0.011 0.000 1.339 366 T CB -1.528 67.347 68.868 0.012 0.000 1.582 366 T HN 0.558 nan 8.240 nan 0.000 0.380 367 N N 0.661 119.398 118.700 0.061 0.000 2.922 367 N HA -0.290 4.449 4.740 -0.001 0.000 0.224 367 N C 0.665 176.269 175.510 0.156 0.000 0.833 367 N CA 1.622 54.741 53.050 0.116 0.000 1.103 367 N CB -1.683 36.861 38.487 0.096 0.000 1.000 367 N HN 1.450 nan 8.380 nan 0.000 0.621 368 A N 2.120 124.974 122.820 0.058 0.000 2.448 368 A HA 0.404 4.723 4.320 -0.001 0.000 0.239 368 A C -1.790 175.679 177.584 -0.192 0.000 1.080 368 A CA -0.390 51.636 52.037 -0.019 0.000 0.779 368 A CB -0.102 18.864 19.000 -0.056 0.000 1.026 368 A HN 0.052 nan 8.150 nan 0.000 0.499 369 P HA 0.283 nan 4.420 nan 0.000 0.270 369 P C -2.313 174.482 177.300 -0.841 0.000 1.223 369 P CA -0.797 61.652 63.100 -1.084 0.000 0.785 369 P CB -0.441 30.655 31.700 -1.007 0.000 0.923 370 P HA -0.048 nan 4.420 nan 0.000 0.271 370 P C 0.939 177.981 177.300 -0.430 0.000 1.233 370 P CA -0.083 62.579 63.100 -0.730 0.000 0.795 370 P CB 0.370 31.483 31.700 -0.977 0.000 0.936 371 Q N 0.069 119.737 119.800 -0.219 0.000 1.965 371 Q HA -0.081 4.258 4.340 -0.001 0.000 0.200 371 Q C 1.346 177.350 176.000 0.007 0.000 0.981 371 Q CA 2.251 58.000 55.803 -0.089 0.000 0.834 371 Q CB -0.618 28.088 28.738 -0.053 0.000 0.900 371 Q HN 0.646 nan 8.270 nan 0.000 0.426 372 G N -0.431 108.417 108.800 0.079 0.000 2.968 372 G HA2 0.225 4.184 3.960 -0.001 0.000 0.206 372 G HA3 0.225 4.184 3.960 -0.001 0.000 0.206 372 G C 0.255 175.397 174.900 0.403 0.000 2.051 372 G CA -0.272 44.932 45.100 0.174 0.000 0.773 372 G HN 0.272 nan 8.290 nan 0.000 0.741 373 R N 0.051 120.807 120.500 0.426 0.000 2.559 373 R HA 0.192 4.532 4.340 -0.001 0.000 0.448 373 R C -1.201 175.459 176.300 0.599 0.000 0.953 373 R CA -0.430 56.027 56.100 0.596 0.000 1.086 373 R CB 0.843 31.356 30.300 0.356 0.000 1.491 373 R HN 0.278 nan 8.270 nan 0.000 0.597 374 D N 1.554 122.214 120.400 0.433 0.000 2.363 374 D HA -0.003 4.636 4.640 -0.001 0.000 0.263 374 D C 1.530 177.909 176.300 0.131 0.000 1.258 374 D CA 0.141 54.267 54.000 0.209 0.000 0.907 374 D CB 1.320 42.182 40.800 0.104 0.000 1.107 374 D HN -0.084 nan 8.370 nan 0.000 0.495 375 V N 3.937 123.662 119.914 -0.315 0.000 2.439 375 V HA -0.279 3.840 4.120 -0.001 0.000 0.253 375 V C 2.326 178.184 176.094 -0.394 0.000 1.074 375 V CA 1.340 63.076 62.300 -0.940 0.000 1.076 375 V CB -0.652 30.513 31.823 -1.097 0.000 0.664 375 V HN 0.504 nan 8.190 nan 0.000 0.461 376 V N -0.331 119.481 119.914 -0.169 0.000 2.407 376 V HA -0.146 3.973 4.120 -0.001 0.000 0.245 376 V C 2.450 178.552 176.094 0.013 0.000 1.041 376 V CA 1.631 63.889 62.300 -0.071 0.000 1.040 376 V CB -0.652 31.140 31.823 -0.052 0.000 0.671 376 V HN 0.539 nan 8.190 nan 0.000 0.455 377 E N -0.593 119.621 120.200 0.023 0.000 2.058 377 E HA -0.263 4.086 4.350 -0.001 0.000 0.194 377 E C 2.073 178.695 176.600 0.036 0.000 0.997 377 E CA 1.920 58.311 56.400 -0.014 0.000 0.801 377 E CB -0.256 29.376 29.700 -0.112 0.000 0.746 377 E HN 0.723 nan 8.360 nan 0.000 0.450 378 W N 1.132 122.502 121.300 0.117 0.000 2.358 378 W HA -0.093 4.566 4.660 -0.001 0.000 0.303 378 W C 2.226 178.962 176.519 0.362 0.000 1.208 378 W CA 0.501 58.018 57.345 0.287 0.000 1.274 378 W CB -0.413 29.234 29.460 0.312 0.000 1.138 378 W HN 0.033 nan 8.180 nan 0.000 0.515 379 L N -0.282 121.155 121.223 0.357 0.000 2.201 379 L HA -0.088 4.252 4.340 -0.001 0.000 0.212 379 L C 2.555 179.588 176.870 0.272 0.000 1.105 379 L CA 1.393 56.395 54.840 0.271 0.000 0.775 379 L CB -1.071 41.038 42.059 0.084 0.000 0.913 379 L HN 0.134 nan 8.230 nan 0.000 0.440 380 G N -1.122 107.808 108.800 0.217 0.000 2.396 380 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.214 380 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.214 380 G C 1.227 176.243 174.900 0.193 0.000 1.166 380 G CA 0.336 45.530 45.100 0.157 0.000 0.793 380 G HN 0.489 nan 8.290 nan 0.000 0.533 381 W N 0.987 122.336 121.300 0.080 0.000 2.335 381 W HA -0.047 4.613 4.660 -0.001 0.000 0.311 381 W C 2.005 178.627 176.519 0.172 0.000 1.213 381 W CA 1.381 58.771 57.345 0.074 0.000 1.274 381 W CB -0.536 28.923 29.460 -0.002 0.000 1.148 381 W HN 0.099 nan 8.180 nan 0.000 0.498 382 F N 1.707 121.687 119.950 0.050 0.000 2.216 382 F HA -0.155 4.372 4.527 -0.001 0.000 0.300 382 F C 2.298 177.990 175.800 -0.180 0.000 1.085 382 F CA 2.145 60.034 58.000 -0.185 0.000 1.326 382 F CB -0.438 38.670 39.000 0.180 0.000 1.027 382 F HN -0.110 nan 8.300 nan 0.000 0.497 383 E N -0.034 120.140 120.200 -0.043 0.000 2.268 383 E HA -0.164 4.186 4.350 -0.001 0.000 0.195 383 E C 1.425 177.903 176.600 -0.203 0.000 0.995 383 E CA 1.011 57.346 56.400 -0.108 0.000 0.836 383 E CB -0.182 29.524 29.700 0.010 0.000 0.763 383 E HN 0.531 nan 8.360 nan 0.000 0.491 384 D N 0.305 120.555 120.400 -0.249 0.000 2.289 384 D HA -0.063 4.576 4.640 -0.001 0.000 0.207 384 D C 0.984 177.086 176.300 -0.331 0.000 0.966 384 D CA 0.458 54.315 54.000 -0.239 0.000 0.868 384 D CB 0.161 40.855 40.800 -0.176 0.000 0.943 384 D HN 0.109 nan 8.370 nan 0.000 0.514 385 Q N 0.778 120.260 119.800 -0.529 0.000 2.239 385 Q HA 0.083 4.422 4.340 -0.001 0.000 0.219 385 Q C -0.145 175.588 176.000 -0.445 0.000 0.901 385 Q CA -0.190 55.305 55.803 -0.513 0.000 0.949 385 Q CB -0.119 28.193 28.738 -0.710 0.000 1.038 385 Q HN 0.120 nan 8.270 nan 0.000 0.458 386 N N 1.105 119.592 118.700 -0.355 0.000 2.713 386 N HA -0.262 4.477 4.740 -0.001 0.000 0.251 386 N C -0.171 175.142 175.510 -0.329 0.000 1.117 386 N CA 1.143 54.032 53.050 -0.268 0.000 0.770 386 N CB -0.706 37.675 38.487 -0.178 0.000 1.137 386 N HN 0.416 nan 8.380 nan 0.000 0.566 387 R N -2.757 117.370 120.500 -0.622 0.000 3.840 387 R HA -0.212 4.127 4.340 -0.001 0.000 0.464 387 R C -0.851 175.152 176.300 -0.495 0.000 0.986 387 R CA 1.555 57.183 56.100 -0.786 0.000 1.305 387 R CB -1.125 29.047 30.300 -0.213 0.000 1.950 387 R HN 0.351 nan 8.270 nan 0.000 0.526 388 K N 1.565 121.755 120.400 -0.351 0.000 2.234 388 K HA 0.293 4.612 4.320 -0.001 0.000 0.277 388 K C -2.428 174.117 176.600 -0.093 0.000 1.038 388 K CA -1.755 54.468 56.287 -0.105 0.000 0.888 388 K CB 1.279 33.742 32.500 -0.061 0.000 1.091 388 K HN -0.167 nan 8.250 nan 0.000 0.467 389 P HA -0.078 nan 4.420 nan 0.000 0.264 389 P C -0.397 176.965 177.300 0.104 0.000 1.183 389 P CA 0.110 63.363 63.100 0.255 0.000 0.763 389 P CB 0.408 32.300 31.700 0.320 0.000 0.807 390 T N 1.258 115.862 114.554 0.084 0.000 2.899 390 T HA 0.264 4.613 4.350 -0.001 0.000 0.284 390 T C -1.788 172.951 174.700 0.064 0.000 1.004 390 T CA -1.947 60.188 62.100 0.059 0.000 1.043 390 T CB 0.386 69.314 68.868 0.100 0.000 1.013 390 T HN 0.128 nan 8.240 nan 0.000 0.518 391 P HA -0.211 nan 4.420 nan 0.000 0.219 391 P C 1.156 178.501 177.300 0.075 0.000 1.161 391 P CA 1.470 64.613 63.100 0.072 0.000 0.909 391 P CB -0.047 31.696 31.700 0.073 0.000 0.793 392 D N -1.849 118.607 120.400 0.093 0.000 2.123 392 D HA -0.153 4.486 4.640 -0.001 0.000 0.196 392 D C 1.922 178.235 176.300 0.021 0.000 0.992 392 D CA 1.241 55.313 54.000 0.121 0.000 0.833 392 D CB -0.526 40.411 40.800 0.228 0.000 0.954 392 D HN 0.070 nan 8.370 nan 0.000 0.455 393 M N -0.929 118.533 119.600 -0.229 0.000 2.067 393 M HA -0.165 4.314 4.480 -0.001 0.000 0.260 393 M C 2.126 178.381 176.300 -0.075 0.000 1.069 393 M CA 1.204 56.239 55.300 -0.441 0.000 1.117 393 M CB -0.228 32.125 32.600 -0.411 0.000 1.334 393 M HN 0.065 nan 8.290 nan 0.000 0.407 394 M N 0.038 119.648 119.600 0.016 0.000 2.267 394 M HA -0.191 4.289 4.480 -0.001 0.000 0.263 394 M C 2.084 178.431 176.300 0.078 0.000 1.063 394 M CA 1.673 57.031 55.300 0.096 0.000 1.090 394 M CB -0.322 32.361 32.600 0.138 0.000 1.392 394 M HN 0.150 nan 8.290 nan 0.000 0.422 395 Q N -1.615 118.231 119.800 0.078 0.000 2.049 395 Q HA -0.156 4.184 4.340 -0.001 0.000 0.198 395 Q C 2.103 178.153 176.000 0.083 0.000 0.971 395 Q CA 1.647 57.501 55.803 0.084 0.000 0.833 395 Q CB -0.781 28.019 28.738 0.103 0.000 0.896 395 Q HN 0.680 nan 8.270 nan 0.000 0.434 396 Y N 1.071 121.369 120.300 -0.003 0.000 2.139 396 Y HA -0.346 4.203 4.550 -0.001 0.000 0.282 396 Y C 2.083 177.927 175.900 -0.093 0.000 1.179 396 Y CA 2.062 60.161 58.100 -0.001 0.000 1.161 396 Y CB -0.137 38.383 38.460 0.098 0.000 0.970 396 Y HN 0.156 nan 8.280 nan 0.000 0.511 397 A N 0.463 123.167 122.820 -0.194 0.000 1.832 397 A HA -0.198 4.121 4.320 -0.001 0.000 0.214 397 A C 2.277 179.706 177.584 -0.258 0.000 1.200 397 A CA 1.789 53.559 52.037 -0.446 0.000 0.610 397 A CB -0.944 17.465 19.000 -0.985 0.000 0.842 397 A HN 0.484 nan 8.150 nan 0.000 0.444 398 K N -0.604 119.745 120.400 -0.085 0.000 2.077 398 K HA -0.314 4.006 4.320 -0.001 0.000 0.213 398 K C 2.255 178.820 176.600 -0.059 0.000 1.051 398 K CA 2.216 58.503 56.287 0.001 0.000 0.929 398 K CB -0.209 32.318 32.500 0.043 0.000 0.715 398 K HN 0.275 nan 8.250 nan 0.000 0.451 399 R N 0.394 120.836 120.500 -0.097 0.000 2.091 399 R HA -0.111 4.228 4.340 -0.001 0.000 0.238 399 R C 1.927 178.117 176.300 -0.183 0.000 1.136 399 R CA 1.958 57.985 56.100 -0.121 0.000 0.959 399 R CB -0.660 29.567 30.300 -0.121 0.000 0.856 399 R HN 0.345 nan 8.270 nan 0.000 0.437 400 A N -0.553 122.095 122.820 -0.287 0.000 1.935 400 A HA 0.014 4.334 4.320 -0.001 0.000 0.214 400 A C 2.095 179.573 177.584 -0.177 0.000 1.178 400 A CA 1.268 53.125 52.037 -0.301 0.000 0.640 400 A CB -0.322 18.401 19.000 -0.461 0.000 0.825 400 A HN 0.260 nan 8.150 nan 0.000 0.447 401 V N -1.637 118.201 119.914 -0.127 0.000 2.992 401 V HA 0.169 4.288 4.120 -0.001 0.000 0.250 401 V C 1.370 177.443 176.094 -0.034 0.000 1.090 401 V CA 0.536 62.801 62.300 -0.057 0.000 1.101 401 V CB -1.491 30.336 31.823 0.006 0.000 0.743 401 V HN 0.601 nan 8.190 nan 0.000 0.468 402 M N 0.328 119.908 119.600 -0.034 0.000 2.240 402 M HA 0.368 4.848 4.480 -0.001 0.000 0.317 402 M C 1.009 177.288 176.300 -0.034 0.000 1.087 402 M CA 1.043 56.328 55.300 -0.025 0.000 1.176 402 M CB 0.635 33.224 32.600 -0.019 0.000 1.439 402 M HN 0.167 nan 8.290 nan 0.000 0.452 403 S N -0.641 115.044 115.700 -0.025 0.000 2.524 403 S HA -0.127 4.343 4.470 -0.001 0.000 0.254 403 S C 0.083 174.666 174.600 -0.027 0.000 1.258 403 S CA 0.839 59.023 58.200 -0.027 0.000 1.448 403 S CB -1.774 61.406 63.200 -0.033 0.000 1.806 403 S HN 0.733 nan 8.310 nan 0.000 0.630 404 L N 2.364 123.570 121.223 -0.027 0.000 2.360 404 L HA 0.267 4.606 4.340 -0.001 0.000 0.276 404 L C 0.458 177.318 176.870 -0.017 0.000 1.121 404 L CA 0.387 55.213 54.840 -0.024 0.000 0.845 404 L CB 0.463 42.508 42.059 -0.023 0.000 1.143 404 L HN 0.243 nan 8.230 nan 0.000 0.452 405 Q N 1.828 121.619 119.800 -0.015 0.000 2.433 405 Q HA 0.355 4.694 4.340 -0.001 0.000 0.279 405 Q C 0.310 176.305 176.000 -0.008 0.000 1.105 405 Q CA -0.241 55.555 55.803 -0.011 0.000 0.815 405 Q CB 2.061 30.792 28.738 -0.012 0.000 1.403 405 Q HN 0.781 nan 8.270 nan 0.000 0.435 406 G N 1.393 110.190 108.800 -0.006 0.000 2.338 406 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.296 406 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.296 406 G C -0.334 174.565 174.900 -0.001 0.000 1.040 406 G CA 0.220 45.318 45.100 -0.004 0.000 1.004 406 G HN 0.336 nan 8.290 nan 0.000 0.509 407 L N 0.004 121.228 121.223 0.001 0.000 2.371 407 L HA 0.521 4.861 4.340 -0.001 0.000 0.272 407 L C 1.452 178.329 176.870 0.011 0.000 1.124 407 L CA -0.814 54.030 54.840 0.007 0.000 0.816 407 L CB 0.721 42.786 42.059 0.009 0.000 1.129 407 L HN 0.523 nan 8.230 nan 0.000 0.448 408 R N 1.696 122.206 120.500 0.017 0.000 2.536 408 R HA 0.448 4.787 4.340 -0.001 0.000 0.279 408 R C -0.658 175.660 176.300 0.030 0.000 1.001 408 R CA -0.899 55.213 56.100 0.020 0.000 1.027 408 R CB 0.923 31.235 30.300 0.020 0.000 1.096 408 R HN 0.466 nan 8.270 nan 0.000 0.502 409 E N 1.322 121.539 120.200 0.029 0.000 2.408 409 E HA -0.011 4.338 4.350 -0.001 0.000 0.259 409 E C -0.318 176.313 176.600 0.051 0.000 1.110 409 E CA -0.138 56.284 56.400 0.036 0.000 0.929 409 E CB 0.466 30.183 29.700 0.028 0.000 0.971 409 E HN 0.561 nan 8.360 nan 0.000 0.438 410 K N -1.040 119.399 120.400 0.065 0.000 3.407 410 K HA -0.180 4.139 4.320 -0.001 0.000 0.312 410 K C 0.009 176.673 176.600 0.107 0.000 1.302 410 K CA 1.047 57.385 56.287 0.085 0.000 0.931 410 K CB -1.950 30.593 32.500 0.072 0.000 1.257 410 K HN 0.768 nan 8.250 nan 0.000 0.454 411 T N -1.157 113.457 114.554 0.099 0.000 2.922 411 T HA 0.491 4.840 4.350 -0.001 0.000 0.285 411 T C 1.344 176.122 174.700 0.130 0.000 1.005 411 T CA -0.397 61.763 62.100 0.100 0.000 1.061 411 T CB 1.260 70.167 68.868 0.065 0.000 1.007 411 T HN 0.232 nan 8.240 nan 0.000 0.502 412 I N -0.208 120.419 120.570 0.095 0.000 2.916 412 I HA 0.237 4.406 4.170 -0.001 0.000 0.267 412 I C 1.907 178.077 176.117 0.088 0.000 1.263 412 I CA 0.868 62.205 61.300 0.061 0.000 1.471 412 I CB -0.842 37.045 38.000 -0.189 0.000 1.089 412 I HN 0.729 nan 8.210 nan 0.000 0.468 413 G N 1.202 110.039 108.800 0.061 0.000 2.424 413 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.214 413 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.214 413 G C 1.579 176.521 174.900 0.070 0.000 1.202 413 G CA 0.698 45.826 45.100 0.045 0.000 0.793 413 G HN 0.362 nan 8.290 nan 0.000 0.534 414 K N -0.040 120.404 120.400 0.072 0.000 2.211 414 K HA -0.155 4.164 4.320 -0.001 0.000 0.204 414 K C 1.990 178.627 176.600 0.061 0.000 1.047 414 K CA 1.161 57.480 56.287 0.054 0.000 0.935 414 K CB -0.684 31.846 32.500 0.051 0.000 0.728 414 K HN 0.423 nan 8.250 nan 0.000 0.452 415 Y N -0.096 120.218 120.300 0.023 0.000 2.133 415 Y HA -0.112 4.437 4.550 -0.001 0.000 0.287 415 Y C 1.970 177.892 175.900 0.037 0.000 1.134 415 Y CA 1.966 60.088 58.100 0.035 0.000 1.133 415 Y CB -0.675 37.857 38.460 0.119 0.000 0.987 415 Y HN 0.081 nan 8.280 nan 0.000 0.502 416 A N 0.387 123.321 122.820 0.190 0.000 1.902 416 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 416 A C 2.192 179.824 177.584 0.080 0.000 1.181 416 A CA 2.098 54.256 52.037 0.201 0.000 0.623 416 A CB -0.794 18.346 19.000 0.232 0.000 0.818 416 A HN 0.500 nan 8.150 nan 0.000 0.443 417 K N 0.240 120.658 120.400 0.029 0.000 2.057 417 K HA -0.081 4.238 4.320 -0.001 0.000 0.207 417 K C 2.053 178.623 176.600 -0.050 0.000 1.049 417 K CA 2.038 58.330 56.287 0.009 0.000 0.931 417 K CB -0.346 32.155 32.500 0.001 0.000 0.714 417 K HN 0.366 nan 8.250 nan 0.000 0.440 418 S N 0.391 116.015 115.700 -0.127 0.000 2.383 418 S HA -0.114 4.355 4.470 -0.001 0.000 0.227 418 S C 1.813 176.247 174.600 -0.277 0.000 1.026 418 S CA 1.332 59.423 58.200 -0.181 0.000 0.981 418 S CB -0.345 62.736 63.200 -0.198 0.000 0.818 418 S HN 0.435 nan 8.310 nan 0.000 0.472 419 E N 0.663 120.583 120.200 -0.467 0.000 2.106 419 E HA -0.024 4.325 4.350 -0.001 0.000 0.192 419 E C 1.208 177.436 176.600 -0.620 0.000 0.984 419 E CA 1.304 57.299 56.400 -0.675 0.000 0.806 419 E CB -0.136 28.943 29.700 -1.036 0.000 0.750 419 E HN 0.617 nan 8.360 nan 0.000 0.458 420 F N -0.643 119.247 119.950 -0.099 0.000 2.653 420 F HA 0.188 4.714 4.527 -0.001 0.000 0.288 420 F C 0.861 176.636 175.800 -0.042 0.000 1.121 420 F CA -0.255 57.716 58.000 -0.049 0.000 1.384 420 F CB 0.595 39.576 39.000 -0.032 0.000 1.115 420 F HN -0.135 nan 8.300 nan 0.000 0.599 421 D N 2.985 123.443 120.400 0.096 0.000 2.483 421 D HA 0.136 4.776 4.640 -0.001 0.000 0.220 421 D C -0.436 175.874 176.300 0.017 0.000 1.173 421 D CA 0.333 54.362 54.000 0.049 0.000 0.964 421 D CB -0.173 40.641 40.800 0.023 0.000 1.046 421 D HN 0.394 nan 8.370 nan 0.000 0.517 422 K N 0.000 120.417 120.400 0.028 0.000 2.780 422 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 422 K CA 0.000 56.294 56.287 0.012 0.000 0.838 422 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543