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 2qj8_1_B DATA FIRST_RESID 2 DATA SEQUENCE SEAPHLTFDL DTPGVSTGHL VVPKXXXCEA LSLPVFSCNR GEGPSLLITG DATA SEQUENCE GNHGNELQGP ILARRLVKWL PEAQRCGRII IVPEINPLAX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXSVSERI ADAISRLLLP VVDTVLDLHS FGPTWDCAPS DATA SEQUENCE IISHXXXXXD QXTKTVSISK AFKLPVTLLW EXXXXXXXFD TLVHRQGKTF DATA SEQUENCE ICTEFGGGVV SXXALTIYEA GVRNGLIALG LVKGKAEYPT FRQQKTGQTL DATA SEQUENCE ETTSSDQLKS PSPGIFEPRC SVXDEVEQGD VVGVLHPXGS LSAASIDIRA DATA SEQUENCE QSKSTVFAIR SAXYVQGNEE VAILARPLA 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 0.000 174.609 174.600 0.015 0.000 1.055 2 S CA 0.000 58.204 58.200 0.007 0.000 1.107 2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 E N 1.270 121.476 120.200 0.010 0.000 7.907 3 E HA -0.119 4.231 4.350 0.000 0.000 0.464 3 E C -0.341 176.285 176.600 0.044 0.000 0.731 3 E CA 0.605 57.017 56.400 0.020 0.000 1.277 3 E CB -0.588 29.128 29.700 0.027 0.000 0.973 3 E HN 1.001 nan 8.360 nan 0.000 0.366 4 A N 3.474 126.324 122.820 0.050 0.000 2.252 4 A HA 0.696 5.016 4.320 0.000 0.000 0.305 4 A C -2.118 175.537 177.584 0.119 0.000 1.097 4 A CA -0.813 51.259 52.037 0.059 0.000 0.849 4 A CB 0.471 19.493 19.000 0.037 0.000 1.142 4 A HN 0.632 nan 8.150 nan 0.000 0.499 5 P HA 0.234 nan 4.420 nan 0.000 0.271 5 P C -1.062 176.310 177.300 0.121 0.000 1.218 5 P CA 0.660 63.800 63.100 0.068 0.000 0.780 5 P CB 0.460 32.167 31.700 0.013 0.000 0.901 6 H N 0.746 119.804 119.070 -0.019 0.000 3.016 6 H HA 0.485 5.041 4.556 0.000 0.000 0.362 6 H C -1.450 173.851 175.328 -0.046 0.000 1.233 6 H CA -1.105 54.921 56.048 -0.036 0.000 1.124 6 H CB 0.599 30.345 29.762 -0.028 0.000 1.850 6 H HN 0.209 nan 8.280 nan 0.000 0.549 7 L N 1.317 122.512 121.223 -0.048 0.000 2.343 7 L HA 0.210 4.550 4.340 0.000 0.000 0.275 7 L C 1.549 178.399 176.870 -0.032 0.000 1.056 7 L CA -0.322 54.414 54.840 -0.173 0.000 0.804 7 L CB 1.935 43.752 42.059 -0.404 0.000 1.203 7 L HN 0.927 nan 8.230 nan 0.000 0.440 8 T N -1.520 113.063 114.554 0.048 0.000 3.148 8 T HA 0.123 4.473 4.350 0.000 0.000 0.253 8 T C -0.014 174.843 174.700 0.262 0.000 1.134 8 T CA 0.063 62.291 62.100 0.214 0.000 1.051 8 T CB -0.399 68.644 68.868 0.292 0.000 0.959 8 T HN 0.364 nan 8.240 nan 0.000 0.525 9 F N -1.307 118.674 119.950 0.052 0.000 2.664 9 F HA 0.760 5.287 4.527 0.000 0.000 0.317 9 F C -1.359 174.449 175.800 0.014 0.000 1.108 9 F CA -2.072 55.942 58.000 0.023 0.000 0.957 9 F CB 0.749 39.748 39.000 -0.003 0.000 1.365 9 F HN -0.231 nan 8.300 nan 0.000 0.475 10 D N 1.438 121.903 120.400 0.109 0.000 2.249 10 D HA 0.285 4.925 4.640 0.000 0.000 0.246 10 D C 0.742 177.089 176.300 0.079 0.000 1.114 10 D CA -0.184 53.818 54.000 0.003 0.000 0.854 10 D CB 1.554 42.378 40.800 0.041 0.000 1.132 10 D HN 0.742 nan 8.370 nan 0.000 0.461 11 L N 2.694 123.880 121.223 -0.061 0.000 2.275 11 L HA -0.109 4.231 4.340 0.000 0.000 0.215 11 L C 1.344 178.242 176.870 0.046 0.000 1.119 11 L CA 0.721 55.574 54.840 0.021 0.000 0.790 11 L CB -0.002 42.024 42.059 -0.054 0.000 0.919 11 L HN 0.382 nan 8.230 nan 0.000 0.443 12 D N -0.854 119.560 120.400 0.025 0.000 2.348 12 D HA -0.052 4.588 4.640 0.000 0.000 0.216 12 D C 0.724 177.040 176.300 0.026 0.000 0.970 12 D CA 0.509 54.521 54.000 0.019 0.000 0.889 12 D CB -0.104 40.701 40.800 0.009 0.000 0.912 12 D HN 0.179 nan 8.370 nan 0.000 0.524 13 T N 3.642 118.226 114.554 0.050 0.000 2.793 13 T HA 0.130 4.480 4.350 0.000 0.000 0.289 13 T C -2.279 172.427 174.700 0.010 0.000 0.956 13 T CA -1.018 61.105 62.100 0.038 0.000 1.177 13 T CB 0.994 69.901 68.868 0.065 0.000 0.897 13 T HN -0.007 nan 8.240 nan 0.000 0.533 14 P HA 0.358 nan 4.420 nan 0.000 0.269 14 P C 0.897 178.171 177.300 -0.042 0.000 1.215 14 P CA 0.506 63.593 63.100 -0.022 0.000 0.780 14 P CB 0.268 31.957 31.700 -0.018 0.000 0.898 15 G N 0.143 108.909 108.800 -0.057 0.000 2.593 15 G HA2 -0.172 3.788 3.960 0.000 0.000 0.237 15 G HA3 -0.172 3.788 3.960 0.000 0.000 0.237 15 G C -0.780 174.037 174.900 -0.138 0.000 1.312 15 G CA -0.412 44.641 45.100 -0.078 0.000 0.896 15 G HN 0.532 nan 8.290 nan 0.000 0.574 16 V N 0.939 120.761 119.914 -0.154 0.000 2.498 16 V HA 0.629 4.750 4.120 0.000 0.000 0.279 16 V C 0.518 176.429 176.094 -0.304 0.000 1.048 16 V CA 0.434 62.577 62.300 -0.262 0.000 0.967 16 V CB 1.239 32.991 31.823 -0.118 0.000 0.988 16 V HN 1.021 nan 8.190 nan 0.000 0.473 17 S N 2.364 117.759 115.700 -0.509 0.000 2.549 17 S HA 0.788 5.259 4.470 0.000 0.000 0.280 17 S C -0.267 173.838 174.600 -0.825 0.000 1.109 17 S CA -0.781 57.017 58.200 -0.670 0.000 0.905 17 S CB 2.238 64.896 63.200 -0.903 0.000 1.081 17 S HN 0.957 nan 8.310 nan 0.000 0.477 18 T N -0.738 113.410 114.554 -0.676 0.000 2.886 18 T HA 0.925 5.275 4.350 0.000 0.000 0.292 18 T C 0.071 174.511 174.700 -0.433 0.000 1.012 18 T CA -0.511 61.323 62.100 -0.443 0.000 0.982 18 T CB 1.800 70.579 68.868 -0.150 0.000 1.018 18 T HN 0.950 nan 8.240 nan 0.000 0.451 19 G N 1.305 109.943 108.800 -0.270 0.000 2.529 19 G HA2 0.578 4.539 3.960 0.000 0.000 0.238 19 G HA3 0.578 4.539 3.960 0.000 0.000 0.238 19 G C -2.028 172.713 174.900 -0.264 0.000 1.207 19 G CA -0.804 44.276 45.100 -0.033 0.000 0.928 19 G HN 0.931 nan 8.290 nan 0.000 0.495 20 H N -1.481 117.721 119.070 0.219 0.000 2.895 20 H HA 0.659 5.215 4.556 0.000 0.000 0.373 20 H C -1.177 174.164 175.328 0.022 0.000 1.174 20 H CA -0.576 55.532 56.048 0.099 0.000 1.144 20 H CB 2.378 32.161 29.762 0.036 0.000 1.793 20 H HN 0.484 nan 8.280 nan 0.000 0.551 21 L N 2.553 123.830 121.223 0.090 0.000 2.262 21 L HA 0.425 4.765 4.340 0.000 0.000 0.288 21 L C -1.206 175.621 176.870 -0.072 0.000 1.035 21 L CA -0.549 54.272 54.840 -0.031 0.000 0.820 21 L CB 0.589 42.638 42.059 -0.016 0.000 1.204 21 L HN 0.472 nan 8.230 nan 0.000 0.424 22 V N 6.390 126.165 119.914 -0.232 0.000 2.385 22 V HA 0.313 4.433 4.120 0.000 0.000 0.269 22 V C 0.061 176.057 176.094 -0.162 0.000 1.043 22 V CA -0.590 61.558 62.300 -0.253 0.000 0.906 22 V CB 1.257 32.762 31.823 -0.530 0.000 0.995 22 V HN 0.504 nan 8.190 nan 0.000 0.467 23 V N 8.509 128.379 119.914 -0.074 0.000 2.364 23 V HA 0.300 4.420 4.120 0.000 0.000 0.272 23 V C -2.007 174.079 176.094 -0.014 0.000 1.036 23 V CA -1.811 60.468 62.300 -0.035 0.000 0.880 23 V CB 1.342 33.150 31.823 -0.025 0.000 0.991 23 V HN 0.727 nan 8.190 nan 0.000 0.460 24 P HA 0.098 nan 4.420 nan 0.000 0.270 24 P C 0.083 177.389 177.300 0.009 0.000 1.227 24 P CA -0.280 62.832 63.100 0.019 0.000 0.788 24 P CB 0.358 32.076 31.700 0.030 0.000 0.926 30 E N 0.131 120.330 120.200 -0.002 0.000 2.605 30 E HA 0.578 4.928 4.350 0.000 0.000 0.255 30 E C 0.827 177.425 176.600 -0.003 0.000 1.369 30 E CA 0.233 56.632 56.400 -0.002 0.000 1.017 30 E CB 0.586 30.285 29.700 -0.003 0.000 1.086 30 E HN 1.867 nan 8.360 nan 0.000 0.605 31 A N 0.375 123.193 122.820 -0.003 0.000 2.511 31 A HA 0.355 4.675 4.320 0.000 0.000 0.242 31 A C -0.057 177.517 177.584 -0.016 0.000 1.069 31 A CA 0.067 52.100 52.037 -0.007 0.000 0.763 31 A CB -0.470 18.529 19.000 -0.002 0.000 1.001 31 A HN 0.507 nan 8.150 nan 0.000 0.498 32 L N 2.213 123.425 121.223 -0.019 0.000 2.307 32 L HA 0.410 4.751 4.340 0.000 0.000 0.284 32 L C 0.185 177.042 176.870 -0.022 0.000 1.023 32 L CA -0.266 54.563 54.840 -0.017 0.000 0.810 32 L CB 1.866 43.918 42.059 -0.013 0.000 1.231 32 L HN 0.609 nan 8.230 nan 0.000 0.423 33 S N 4.042 119.732 115.700 -0.015 0.000 2.532 33 S HA 0.484 4.954 4.470 0.000 0.000 0.318 33 S C -0.433 174.241 174.600 0.124 0.000 1.083 33 S CA -0.543 57.662 58.200 0.008 0.000 1.131 33 S CB 0.559 63.684 63.200 -0.124 0.000 0.973 33 S HN 0.245 nan 8.310 nan 0.000 0.468 34 L N 5.410 126.702 121.223 0.116 0.000 2.260 34 L HA 0.415 4.755 4.340 0.000 0.000 0.289 34 L C -2.283 174.658 176.870 0.120 0.000 1.057 34 L CA -1.984 52.917 54.840 0.102 0.000 0.811 34 L CB -0.156 41.925 42.059 0.036 0.000 1.184 34 L HN 0.280 nan 8.230 nan 0.000 0.429 35 P HA 0.116 nan 4.420 nan 0.000 0.266 35 P C -0.878 176.403 177.300 -0.032 0.000 1.195 35 P CA 0.016 63.043 63.100 -0.122 0.000 0.768 35 P CB 0.737 32.386 31.700 -0.086 0.000 0.838 36 V N 3.990 123.894 119.914 -0.017 0.000 2.709 36 V HA 0.470 4.590 4.120 0.000 0.000 0.308 36 V C -0.667 175.508 176.094 0.135 0.000 1.062 36 V CA -0.585 61.791 62.300 0.126 0.000 0.901 36 V CB 1.815 33.778 31.823 0.234 0.000 1.003 36 V HN 0.401 nan 8.190 nan 0.000 0.425 37 F N 3.166 123.118 119.950 0.003 0.000 2.469 37 F HA 0.808 5.335 4.527 0.000 0.000 0.332 37 F C 0.019 175.833 175.800 0.023 0.000 1.103 37 F CA -0.000 57.967 58.000 -0.055 0.000 0.979 37 F CB 1.966 40.940 39.000 -0.043 0.000 1.137 37 F HN 0.477 nan 8.300 nan 0.000 0.463 38 S N 5.465 120.681 115.700 -0.807 0.000 2.619 38 S HA 0.491 4.961 4.470 0.000 0.000 0.280 38 S C -1.715 172.397 174.600 -0.813 0.000 1.150 38 S CA -0.575 57.308 58.200 -0.528 0.000 0.978 38 S CB 0.984 64.193 63.200 0.014 0.000 1.041 38 S HN 0.942 nan 8.310 nan 0.000 0.485 39 C N 5.873 124.847 119.300 -0.543 0.000 2.293 39 C HA 0.643 5.103 4.460 0.000 0.000 0.323 39 C C -0.427 174.488 174.990 -0.124 0.000 1.240 39 C CA -0.710 58.119 59.018 -0.314 0.000 1.497 39 C CB -0.507 27.157 27.740 -0.128 0.000 2.171 39 C HN 0.869 nan 8.230 nan 0.000 0.465 40 N N 4.469 123.110 118.700 -0.098 0.000 2.546 40 N HA 0.376 5.117 4.740 0.000 0.000 0.238 40 N C -0.034 175.453 175.510 -0.037 0.000 0.984 40 N CA -0.100 52.924 53.050 -0.044 0.000 0.935 40 N CB 0.394 38.867 38.487 -0.023 0.000 1.122 40 N HN 0.737 nan 8.380 nan 0.000 0.510 41 R N 2.496 122.979 120.500 -0.029 0.000 3.130 41 R HA 0.323 4.663 4.340 0.000 0.000 0.348 41 R C 0.839 177.128 176.300 -0.017 0.000 1.241 41 R CA -0.128 55.956 56.100 -0.026 0.000 1.141 41 R CB 0.180 30.461 30.300 -0.032 0.000 1.453 41 R HN 0.785 nan 8.270 nan 0.000 0.590 42 G N 1.175 109.968 108.800 -0.012 0.000 2.528 42 G HA2 -0.278 3.682 3.960 0.000 0.000 0.262 42 G HA3 -0.278 3.682 3.960 0.000 0.000 0.262 42 G C -0.422 174.475 174.900 -0.004 0.000 1.200 42 G CA -0.571 44.525 45.100 -0.007 0.000 0.951 42 G HN 0.311 nan 8.290 nan 0.000 0.566 43 E N 1.826 122.024 120.200 -0.003 0.000 2.398 43 E HA 0.504 4.854 4.350 0.000 0.000 0.263 43 E C 0.856 177.456 176.600 0.000 0.000 1.046 43 E CA 1.202 57.602 56.400 -0.000 0.000 0.908 43 E CB 0.700 30.400 29.700 -0.000 0.000 0.963 43 E HN 2.096 nan 8.360 nan 0.000 0.431 44 G N 2.304 111.106 108.800 0.004 0.000 2.346 44 G HA2 -0.014 3.946 3.960 0.000 0.000 0.294 44 G HA3 -0.014 3.946 3.960 0.000 0.000 0.294 44 G C -2.910 171.997 174.900 0.012 0.000 1.294 44 G CA -1.145 43.958 45.100 0.006 0.000 0.962 44 G HN 0.374 nan 8.290 nan 0.000 0.508 45 P HA 0.445 nan 4.420 nan 0.000 0.268 45 P C -0.458 176.859 177.300 0.029 0.000 1.205 45 P CA 0.091 63.205 63.100 0.023 0.000 0.771 45 P CB 1.361 33.077 31.700 0.025 0.000 0.858 46 S N 2.237 117.958 115.700 0.034 0.000 2.530 46 S HA 0.618 5.088 4.470 0.000 0.000 0.322 46 S C -1.127 173.505 174.600 0.053 0.000 1.085 46 S CA -0.549 57.675 58.200 0.040 0.000 1.096 46 S CB -0.326 62.894 63.200 0.033 0.000 0.988 46 S HN 0.318 nan 8.310 nan 0.000 0.466 47 L N 5.532 126.794 121.223 0.066 0.000 2.408 47 L HA 0.771 5.111 4.340 0.000 0.000 0.268 47 L C -1.509 175.421 176.870 0.100 0.000 0.986 47 L CA -0.715 54.175 54.840 0.083 0.000 0.820 47 L CB 1.895 44.009 42.059 0.090 0.000 1.303 47 L HN 0.623 nan 8.230 nan 0.000 0.411 48 L N 5.876 127.165 121.223 0.109 0.000 2.307 48 L HA 0.665 5.005 4.340 0.000 0.000 0.284 48 L C -1.190 175.767 176.870 0.145 0.000 1.023 48 L CA -0.013 54.907 54.840 0.133 0.000 0.810 48 L CB 1.246 43.394 42.059 0.149 0.000 1.231 48 L HN 0.552 nan 8.230 nan 0.000 0.423 49 I N 4.556 125.215 120.570 0.148 0.000 2.389 49 I HA 0.456 4.626 4.170 0.000 0.000 0.288 49 I C -0.234 175.959 176.117 0.127 0.000 0.999 49 I CA -0.419 60.964 61.300 0.138 0.000 1.129 49 I CB 1.902 39.978 38.000 0.127 0.000 1.288 49 I HN 0.716 nan 8.210 nan 0.000 0.444 50 T N 1.825 116.460 114.554 0.134 0.000 2.908 50 T HA 0.900 5.250 4.350 0.000 0.000 0.290 50 T C -0.214 174.503 174.700 0.028 0.000 1.034 50 T CA -0.833 61.316 62.100 0.082 0.000 1.010 50 T CB 2.355 71.280 68.868 0.095 0.000 1.068 50 T HN 0.768 nan 8.240 nan 0.000 0.481 51 G N -1.328 107.447 108.800 -0.041 0.000 2.727 51 G HA2 0.624 4.584 3.960 0.000 0.000 0.289 51 G HA3 0.624 4.584 3.960 0.000 0.000 0.289 51 G C 0.383 175.209 174.900 -0.124 0.000 1.418 51 G CA -0.371 44.664 45.100 -0.109 0.000 0.818 51 G HN 1.852 nan 8.290 nan 0.000 0.486 52 G N 0.007 108.708 108.800 -0.165 0.000 2.256 52 G HA2 -0.276 3.684 3.960 0.000 0.000 0.272 52 G HA3 -0.276 3.684 3.960 0.000 0.000 0.272 52 G C 0.938 175.770 174.900 -0.114 0.000 1.076 52 G CA 0.829 45.846 45.100 -0.138 0.000 0.882 52 G HN 1.291 nan 8.290 nan 0.000 0.497 53 N N -0.508 118.120 118.700 -0.120 0.000 2.309 53 N HA -0.024 4.716 4.740 0.000 0.000 0.182 53 N C 0.756 176.220 175.510 -0.078 0.000 1.018 53 N CA 1.812 54.805 53.050 -0.094 0.000 0.876 53 N CB -0.288 38.157 38.487 -0.069 0.000 0.972 53 N HN 1.355 nan 8.380 nan 0.000 0.434 54 H N -0.622 118.391 119.070 -0.095 0.000 2.685 54 H HA 0.600 5.156 4.556 0.000 0.000 0.307 54 H C 1.268 176.564 175.328 -0.053 0.000 1.017 54 H CA -0.381 55.632 56.048 -0.059 0.000 1.237 54 H CB 0.620 30.348 29.762 -0.057 0.000 1.409 54 H HN 0.296 nan 8.280 nan 0.000 0.488 55 G N 0.745 109.524 108.800 -0.035 0.000 2.535 55 G HA2 -0.227 3.734 3.960 0.000 0.000 0.218 55 G HA3 -0.227 3.734 3.960 0.000 0.000 0.218 55 G C 1.387 176.275 174.900 -0.020 0.000 1.122 55 G CA 0.970 46.052 45.100 -0.031 0.000 0.769 55 G HN 0.762 nan 8.290 nan 0.000 0.549 56 N N 0.104 118.800 118.700 -0.008 0.000 2.354 56 N HA -0.018 4.722 4.740 0.000 0.000 0.179 56 N C 0.597 176.110 175.510 0.005 0.000 1.021 56 N CA 0.438 53.493 53.050 0.009 0.000 0.887 56 N CB 0.165 38.671 38.487 0.032 0.000 0.974 56 N HN 0.243 nan 8.380 nan 0.000 0.437 57 E N 0.328 120.518 120.200 -0.017 0.000 2.279 57 E HA 0.210 4.560 4.350 0.000 0.000 0.252 57 E C -0.895 175.646 176.600 -0.097 0.000 0.894 57 E CA -0.419 55.964 56.400 -0.028 0.000 0.785 57 E CB 0.994 30.700 29.700 0.011 0.000 1.237 57 E HN 0.021 nan 8.360 nan 0.000 0.418 58 L N 4.163 125.327 121.223 -0.098 0.000 2.791 58 L HA 0.126 4.466 4.340 0.000 0.000 0.239 58 L C 1.737 178.491 176.870 -0.194 0.000 1.203 58 L CA 0.159 54.915 54.840 -0.141 0.000 1.002 58 L CB 0.165 42.170 42.059 -0.091 0.000 1.295 58 L HN 0.344 nan 8.230 nan 0.000 0.504 59 Q N -0.152 119.506 119.800 -0.236 0.000 2.119 59 Q HA -0.014 4.326 4.340 0.000 0.000 0.201 59 Q C 2.149 177.821 176.000 -0.547 0.000 0.972 59 Q CA 1.359 57.000 55.803 -0.270 0.000 0.847 59 Q CB -0.420 28.254 28.738 -0.107 0.000 0.903 59 Q HN 0.491 nan 8.270 nan 0.000 0.433 60 G N 2.039 110.278 108.800 -0.934 0.000 2.511 60 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 60 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 60 G C -0.981 173.657 174.900 -0.436 0.000 1.218 60 G CA 0.692 45.209 45.100 -0.971 0.000 0.788 60 G HN 0.341 nan 8.290 nan 0.000 0.560 61 P HA -0.095 nan 4.420 nan 0.000 0.216 61 P C 1.911 179.123 177.300 -0.147 0.000 1.153 61 P CA 0.910 63.900 63.100 -0.182 0.000 0.858 61 P CB -0.087 31.525 31.700 -0.147 0.000 0.789 62 I N -1.529 118.950 120.570 -0.152 0.000 2.252 62 I HA -0.214 3.956 4.170 0.000 0.000 0.245 62 I C 2.385 178.447 176.117 -0.091 0.000 1.102 62 I CA 1.097 62.336 61.300 -0.102 0.000 1.385 62 I CB -0.522 37.430 38.000 -0.081 0.000 1.064 62 I HN -0.075 nan 8.210 nan 0.000 0.414 63 L N 0.735 121.891 121.223 -0.111 0.000 2.046 63 L HA -0.197 4.143 4.340 0.000 0.000 0.208 63 L C 2.693 179.528 176.870 -0.058 0.000 1.077 63 L CA 1.710 56.513 54.840 -0.060 0.000 0.747 63 L CB -0.304 41.744 42.059 -0.018 0.000 0.896 63 L HN 0.207 nan 8.230 nan 0.000 0.432 64 A N 0.027 122.797 122.820 -0.083 0.000 1.902 64 A HA -0.231 4.089 4.320 0.000 0.000 0.217 64 A C 2.314 179.844 177.584 -0.090 0.000 1.181 64 A CA 1.797 53.794 52.037 -0.065 0.000 0.623 64 A CB -0.547 18.412 19.000 -0.070 0.000 0.818 64 A HN 0.488 nan 8.150 nan 0.000 0.443 65 R N -0.808 119.637 120.500 -0.093 0.000 2.096 65 R HA -0.056 4.284 4.340 0.000 0.000 0.235 65 R C 2.466 178.709 176.300 -0.095 0.000 1.127 65 R CA 1.425 57.464 56.100 -0.101 0.000 0.968 65 R CB -0.262 29.992 30.300 -0.077 0.000 0.861 65 R HN 0.488 nan 8.270 nan 0.000 0.440 66 R N 0.131 120.590 120.500 -0.068 0.000 2.091 66 R HA -0.142 4.199 4.340 0.000 0.000 0.238 66 R C 2.136 178.428 176.300 -0.014 0.000 1.136 66 R CA 1.123 57.196 56.100 -0.046 0.000 0.959 66 R CB -0.395 29.871 30.300 -0.056 0.000 0.856 66 R HN 0.094 nan 8.270 nan 0.000 0.437 67 L N 0.394 121.604 121.223 -0.022 0.000 2.093 67 L HA -0.129 4.211 4.340 0.000 0.000 0.208 67 L C 2.146 178.969 176.870 -0.077 0.000 1.085 67 L CA 1.384 56.260 54.840 0.060 0.000 0.755 67 L CB -0.292 41.796 42.059 0.048 0.000 0.904 67 L HN -0.060 nan 8.230 nan 0.000 0.435 68 V N -0.449 119.274 119.914 -0.319 0.000 2.392 68 V HA -0.278 3.843 4.120 0.000 0.000 0.249 68 V C 2.561 178.376 176.094 -0.464 0.000 1.059 68 V CA 1.496 63.319 62.300 -0.795 0.000 1.051 68 V CB -0.631 30.776 31.823 -0.695 0.000 0.658 68 V HN 0.408 nan 8.190 nan 0.000 0.455 69 K N -1.570 118.729 120.400 -0.169 0.000 2.155 69 K HA -0.161 4.159 4.320 0.000 0.000 0.203 69 K C 1.802 178.441 176.600 0.066 0.000 1.052 69 K CA 1.264 57.528 56.287 -0.038 0.000 0.948 69 K CB -0.328 32.171 32.500 -0.002 0.000 0.728 69 K HN 0.690 nan 8.250 nan 0.000 0.448 70 W N 1.647 122.885 121.300 -0.103 0.000 2.494 70 W HA 0.070 4.730 4.660 0.000 0.000 0.286 70 W C 1.597 178.098 176.519 -0.030 0.000 1.218 70 W CA 0.425 57.736 57.345 -0.056 0.000 1.313 70 W CB -0.254 29.175 29.460 -0.052 0.000 1.105 70 W HN -0.134 nan 8.180 nan 0.000 0.561 71 L N 1.202 122.357 121.223 -0.114 0.000 2.079 71 L HA -0.185 4.155 4.340 0.000 0.000 0.210 71 L C -0.455 176.307 176.870 -0.179 0.000 1.081 71 L CA 1.307 56.002 54.840 -0.241 0.000 0.752 71 L CB -2.103 39.978 42.059 0.035 0.000 0.896 71 L HN -0.078 nan 8.230 nan 0.000 0.433 72 P HA -0.217 nan 4.420 nan 0.000 0.217 72 P C 1.495 178.724 177.300 -0.119 0.000 1.148 72 P CA 1.676 64.758 63.100 -0.031 0.000 0.828 72 P CB 0.020 31.735 31.700 0.024 0.000 0.783 73 E N -1.585 118.493 120.200 -0.203 0.000 2.166 73 E HA 0.159 4.509 4.350 0.000 0.000 0.192 73 E C 2.032 178.445 176.600 -0.311 0.000 0.967 73 E CA 0.741 57.014 56.400 -0.211 0.000 0.840 73 E CB -1.650 27.952 29.700 -0.164 0.000 0.795 73 E HN 0.260 nan 8.360 nan 0.000 0.470 74 A N 0.325 122.794 122.820 -0.586 0.000 2.030 74 A HA 0.162 4.482 4.320 0.000 0.000 0.215 74 A C 1.776 179.095 177.584 -0.442 0.000 1.164 74 A CA 0.492 52.131 52.037 -0.664 0.000 0.697 74 A CB -0.363 17.735 19.000 -1.504 0.000 0.827 74 A HN 0.447 nan 8.150 nan 0.000 0.457 75 Q N 0.534 120.115 119.800 -0.365 0.000 2.262 75 Q HA 0.068 4.408 4.340 0.000 0.000 0.272 75 Q C 0.609 176.536 176.000 -0.122 0.000 1.076 75 Q CA -0.271 55.416 55.803 -0.195 0.000 0.905 75 Q CB 0.437 29.109 28.738 -0.111 0.000 1.182 75 Q HN 0.341 nan 8.270 nan 0.000 0.390 76 R N 2.145 122.591 120.500 -0.091 0.000 2.127 76 R HA 0.054 4.394 4.340 0.000 0.000 0.217 76 R C 0.817 177.092 176.300 -0.042 0.000 1.074 76 R CA 1.022 57.085 56.100 -0.061 0.000 0.991 76 R CB -0.159 30.113 30.300 -0.047 0.000 0.895 76 R HN 0.842 nan 8.270 nan 0.000 0.450 77 C N -4.488 114.793 119.300 -0.033 0.000 3.253 77 C HA 0.755 5.215 4.460 0.000 0.000 0.362 77 C C 0.722 175.705 174.990 -0.012 0.000 1.487 77 C CA -0.441 58.565 59.018 -0.021 0.000 1.179 77 C CB 0.922 28.654 27.740 -0.015 0.000 1.660 77 C HN 0.692 nan 8.230 nan 0.000 0.438 78 G N 1.149 109.946 108.800 -0.006 0.000 2.601 78 G HA2 0.157 4.117 3.960 0.000 0.000 0.252 78 G HA3 0.157 4.117 3.960 0.000 0.000 0.252 78 G C -0.684 174.219 174.900 0.005 0.000 1.294 78 G CA 0.233 45.335 45.100 0.004 0.000 0.912 78 G HN 1.917 nan 8.290 nan 0.000 0.574 79 R N -1.037 119.473 120.500 0.017 0.000 2.574 79 R HA 0.745 5.085 4.340 0.000 0.000 0.288 79 R C -1.103 175.224 176.300 0.045 0.000 1.004 79 R CA -1.042 55.070 56.100 0.020 0.000 0.895 79 R CB 1.628 31.939 30.300 0.018 0.000 1.191 79 R HN 0.603 nan 8.270 nan 0.000 0.444 80 I N 4.312 124.917 120.570 0.058 0.000 2.478 80 I HA 0.404 4.574 4.170 0.000 0.000 0.287 80 I C -0.518 175.678 176.117 0.131 0.000 1.042 80 I CA -0.930 60.438 61.300 0.114 0.000 1.067 80 I CB 2.091 40.189 38.000 0.163 0.000 1.233 80 I HN 0.519 nan 8.210 nan 0.000 0.431 81 I N 6.935 127.591 120.570 0.143 0.000 2.404 81 I HA 0.496 4.666 4.170 0.000 0.000 0.293 81 I C -0.478 175.766 176.117 0.211 0.000 0.992 81 I CA -0.530 60.867 61.300 0.162 0.000 1.149 81 I CB 1.806 39.881 38.000 0.124 0.000 1.315 81 I HN 0.357 nan 8.210 nan 0.000 0.446 82 I N 6.583 127.318 120.570 0.275 0.000 2.447 82 I HA 0.349 4.519 4.170 0.000 0.000 0.287 82 I C -0.750 175.462 176.117 0.158 0.000 1.023 82 I CA -0.797 60.631 61.300 0.213 0.000 1.083 82 I CB 2.095 40.216 38.000 0.202 0.000 1.245 82 I HN 0.177 nan 8.210 nan 0.000 0.434 83 V N 8.150 128.123 119.914 0.098 0.000 2.276 83 V HA 0.204 4.324 4.120 0.000 0.000 0.268 83 V C -1.796 174.307 176.094 0.015 0.000 1.032 83 V CA -1.176 61.159 62.300 0.057 0.000 0.810 83 V CB 1.007 32.858 31.823 0.046 0.000 1.060 83 V HN 0.583 nan 8.190 nan 0.000 0.446 84 P HA -0.102 nan 4.420 nan 0.000 0.216 84 P C 0.207 177.470 177.300 -0.063 0.000 1.150 84 P CA 1.225 64.301 63.100 -0.040 0.000 0.837 84 P CB 0.355 32.027 31.700 -0.046 0.000 0.786 85 E N -1.741 118.430 120.200 -0.048 0.000 2.279 85 E HA 0.225 4.575 4.350 0.000 0.000 0.252 85 E C 0.121 176.691 176.600 -0.051 0.000 0.894 85 E CA -0.322 56.043 56.400 -0.058 0.000 0.785 85 E CB 0.977 30.651 29.700 -0.045 0.000 1.237 85 E HN -0.117 nan 8.360 nan 0.000 0.418 86 I N 1.674 122.200 120.570 -0.074 0.000 2.852 86 I HA -0.029 4.141 4.170 0.000 0.000 0.264 86 I C 0.521 176.592 176.117 -0.076 0.000 1.179 86 I CA 0.635 61.882 61.300 -0.088 0.000 1.480 86 I CB 0.303 38.212 38.000 -0.152 0.000 1.111 86 I HN 0.355 nan 8.210 nan 0.000 0.441 87 N N 0.729 119.388 118.700 -0.068 0.000 3.012 87 N HA 0.212 4.952 4.740 0.000 0.000 0.270 87 N C -1.879 173.608 175.510 -0.038 0.000 1.469 87 N CA -1.620 51.399 53.050 -0.052 0.000 0.928 87 N CB 0.987 39.441 38.487 -0.055 0.000 1.219 87 N HN 0.042 nan 8.380 nan 0.000 0.492 88 P HA -0.092 nan 4.420 nan 0.000 0.217 88 P C 1.556 178.848 177.300 -0.015 0.000 1.151 88 P CA 0.686 63.775 63.100 -0.019 0.000 0.828 88 P CB 0.711 32.406 31.700 -0.007 0.000 0.788 89 L N -0.990 120.225 121.223 -0.013 0.000 2.141 89 L HA -0.048 4.292 4.340 0.000 0.000 0.209 89 L C 1.801 178.666 176.870 -0.009 0.000 1.094 89 L CA 0.483 55.318 54.840 -0.009 0.000 0.763 89 L CB -1.046 41.008 42.059 -0.008 0.000 0.908 89 L HN -0.056 nan 8.230 nan 0.000 0.437 117 V N 2.030 121.942 119.914 -0.004 0.000 2.392 117 V HA -0.120 4.000 4.120 0.000 0.000 0.249 117 V C 2.320 178.408 176.094 -0.011 0.000 1.059 117 V CA 3.008 65.304 62.300 -0.007 0.000 1.051 117 V CB -0.945 30.873 31.823 -0.007 0.000 0.658 117 V HN 0.952 nan 8.190 nan 0.000 0.455 118 S N -0.499 115.195 115.700 -0.011 0.000 2.382 118 S HA -0.194 4.277 4.470 0.000 0.000 0.228 118 S C 1.710 176.302 174.600 -0.014 0.000 1.027 118 S CA 1.774 59.965 58.200 -0.016 0.000 0.991 118 S CB -0.266 62.927 63.200 -0.012 0.000 0.823 118 S HN 0.776 nan 8.310 nan 0.000 0.469 119 E N 0.902 121.098 120.200 -0.007 0.000 2.051 119 E HA -0.096 4.254 4.350 0.000 0.000 0.192 119 E C 2.333 178.931 176.600 -0.004 0.000 0.991 119 E CA 0.830 57.227 56.400 -0.004 0.000 0.799 119 E CB -0.111 29.589 29.700 -0.001 0.000 0.748 119 E HN 0.369 nan 8.360 nan 0.000 0.449 120 R N 0.328 120.825 120.500 -0.005 0.000 2.148 120 R HA -0.043 4.298 4.340 0.000 0.000 0.227 120 R C 2.328 178.623 176.300 -0.009 0.000 1.103 120 R CA 0.793 56.890 56.100 -0.004 0.000 0.983 120 R CB -0.171 30.127 30.300 -0.003 0.000 0.874 120 R HN 0.222 nan 8.270 nan 0.000 0.451 121 I N 0.432 120.992 120.570 -0.017 0.000 2.233 121 I HA -0.216 3.954 4.170 0.000 0.000 0.243 121 I C 2.571 178.671 176.117 -0.028 0.000 1.093 121 I CA 1.041 62.325 61.300 -0.028 0.000 1.380 121 I CB -0.354 37.621 38.000 -0.042 0.000 1.067 121 I HN 0.162 nan 8.210 nan 0.000 0.413 122 A N 0.485 123.291 122.820 -0.023 0.000 1.908 122 A HA -0.323 3.997 4.320 0.000 0.000 0.218 122 A C 1.971 179.568 177.584 0.022 0.000 1.181 122 A CA 2.449 54.485 52.037 -0.002 0.000 0.627 122 A CB -0.822 18.184 19.000 0.010 0.000 0.818 122 A HN 0.473 nan 8.150 nan 0.000 0.445 123 D N -0.412 119.996 120.400 0.012 0.000 2.097 123 D HA -0.054 4.586 4.640 0.000 0.000 0.195 123 D C 2.035 178.344 176.300 0.014 0.000 0.989 123 D CA 1.736 55.744 54.000 0.014 0.000 0.827 123 D CB -0.205 40.600 40.800 0.008 0.000 0.966 123 D HN 0.349 nan 8.370 nan 0.000 0.456 124 A N 0.067 122.890 122.820 0.005 0.000 1.902 124 A HA -0.129 4.191 4.320 0.000 0.000 0.217 124 A C 2.427 180.016 177.584 0.008 0.000 1.181 124 A CA 1.303 53.340 52.037 -0.000 0.000 0.623 124 A CB -0.800 18.191 19.000 -0.014 0.000 0.818 124 A HN 0.401 nan 8.150 nan 0.000 0.443 125 I N -0.590 119.991 120.570 0.019 0.000 2.252 125 I HA -0.194 3.976 4.170 0.000 0.000 0.245 125 I C 2.689 178.849 176.117 0.072 0.000 1.102 125 I CA 1.330 62.659 61.300 0.049 0.000 1.385 125 I CB -0.289 37.748 38.000 0.063 0.000 1.064 125 I HN 0.226 nan 8.210 nan 0.000 0.414 126 S N 0.433 116.175 115.700 0.069 0.000 2.368 126 S HA -0.149 4.321 4.470 0.000 0.000 0.225 126 S C 2.090 176.710 174.600 0.034 0.000 1.030 126 S CA 1.288 59.522 58.200 0.057 0.000 0.999 126 S CB -0.213 63.014 63.200 0.045 0.000 0.844 126 S HN 0.361 nan 8.310 nan 0.000 0.459 127 R N 0.382 120.896 120.500 0.023 0.000 2.062 127 R HA 0.128 4.468 4.340 0.000 0.000 0.229 127 R C 2.095 178.399 176.300 0.007 0.000 1.128 127 R CA 1.009 57.117 56.100 0.013 0.000 0.960 127 R CB -0.324 29.982 30.300 0.010 0.000 0.855 127 R HN 0.357 nan 8.270 nan 0.000 0.432 128 L N -0.033 121.191 121.223 0.003 0.000 2.354 128 L HA 0.076 4.417 4.340 0.000 0.000 0.212 128 L C 1.963 178.825 176.870 -0.013 0.000 1.091 128 L CA 0.470 55.301 54.840 -0.015 0.000 0.828 128 L CB 0.048 42.087 42.059 -0.035 0.000 0.973 128 L HN 0.148 nan 8.230 nan 0.000 0.461 129 L N -1.300 119.932 121.223 0.015 0.000 2.515 129 L HA 0.064 4.404 4.340 0.000 0.000 0.202 129 L C 2.277 179.177 176.870 0.050 0.000 1.056 129 L CA 0.206 55.067 54.840 0.034 0.000 0.847 129 L CB -0.197 41.898 42.059 0.060 0.000 1.131 129 L HN 0.107 nan 8.230 nan 0.000 0.484 130 L N 0.720 121.981 121.223 0.062 0.000 2.042 130 L HA -0.166 4.174 4.340 0.000 0.000 0.210 130 L C -0.306 176.585 176.870 0.035 0.000 1.076 130 L CA 1.626 56.501 54.840 0.057 0.000 0.749 130 L CB -1.767 40.324 42.059 0.054 0.000 0.893 130 L HN 0.204 nan 8.230 nan 0.000 0.432 131 P HA -0.158 nan 4.420 nan 0.000 0.219 131 P C 1.679 178.989 177.300 0.016 0.000 1.146 131 P CA 1.322 64.431 63.100 0.016 0.000 0.808 131 P CB -0.033 31.672 31.700 0.009 0.000 0.779 132 V N -3.808 116.117 119.914 0.018 0.000 3.541 132 V HA 0.090 4.210 4.120 0.000 0.000 0.267 132 V C 0.734 176.845 176.094 0.027 0.000 1.213 132 V CA 0.260 62.570 62.300 0.017 0.000 1.149 132 V CB -0.903 30.927 31.823 0.011 0.000 0.822 132 V HN -0.069 nan 8.190 nan 0.000 0.462 133 V N -2.840 117.095 119.914 0.035 0.000 2.815 133 V HA 0.665 4.786 4.120 0.000 0.000 0.314 133 V C 0.335 176.453 176.094 0.039 0.000 1.064 133 V CA -0.362 61.964 62.300 0.043 0.000 0.952 133 V CB 1.861 33.720 31.823 0.060 0.000 1.020 133 V HN 0.131 nan 8.190 nan 0.000 0.439 134 D N 1.024 121.448 120.400 0.040 0.000 2.355 134 D HA 0.188 4.828 4.640 0.000 0.000 0.206 134 D C 0.507 176.834 176.300 0.044 0.000 1.010 134 D CA 0.936 54.959 54.000 0.038 0.000 0.875 134 D CB 0.742 41.563 40.800 0.036 0.000 0.966 134 D HN 0.767 nan 8.370 nan 0.000 0.512 135 T N 0.009 114.593 114.554 0.050 0.000 2.909 135 T HA 0.524 4.874 4.350 0.000 0.000 0.299 135 T C -0.607 174.126 174.700 0.055 0.000 1.073 135 T CA -0.608 61.523 62.100 0.051 0.000 0.999 135 T CB 3.029 71.932 68.868 0.058 0.000 1.098 135 T HN -0.360 nan 8.240 nan 0.000 0.477 136 V N 3.054 122.988 119.914 0.035 0.000 2.531 136 V HA 0.550 4.671 4.120 0.000 0.000 0.301 136 V C -1.007 175.025 176.094 -0.102 0.000 1.034 136 V CA -0.843 61.481 62.300 0.040 0.000 0.865 136 V CB 1.718 33.604 31.823 0.104 0.000 0.995 136 V HN 0.715 nan 8.190 nan 0.000 0.424 137 L N 4.265 125.475 121.223 -0.021 0.000 2.277 137 L HA 0.640 4.980 4.340 0.000 0.000 0.284 137 L C -0.543 176.326 176.870 -0.002 0.000 1.028 137 L CA 0.042 54.843 54.840 -0.065 0.000 0.835 137 L CB 1.054 43.170 42.059 0.095 0.000 1.215 137 L HN 0.682 nan 8.230 nan 0.000 0.425 138 D N 4.406 124.737 120.400 -0.114 0.000 2.280 138 D HA 0.262 4.902 4.640 0.000 0.000 0.243 138 D C -0.496 175.881 176.300 0.129 0.000 1.129 138 D CA -0.025 54.061 54.000 0.142 0.000 0.848 138 D CB 0.859 41.905 40.800 0.411 0.000 1.107 138 D HN 0.557 nan 8.370 nan 0.000 0.471 139 L N 4.964 126.266 121.223 0.131 0.000 2.375 139 L HA 0.173 4.514 4.340 0.000 0.000 0.276 139 L C 0.620 177.545 176.870 0.092 0.000 1.162 139 L CA -0.392 54.533 54.840 0.141 0.000 0.991 139 L CB -0.076 41.923 42.059 -0.099 0.000 1.315 139 L HN 0.391 nan 8.230 nan 0.000 0.431 140 H N 2.380 121.534 119.070 0.140 0.000 2.548 140 H HA 0.260 4.817 4.556 0.000 0.000 0.331 140 H C -0.734 174.612 175.328 0.030 0.000 1.093 140 H CA -0.109 55.980 56.048 0.070 0.000 1.367 140 H CB 1.893 31.706 29.762 0.086 0.000 1.455 140 H HN 0.423 nan 8.280 nan 0.000 0.519 141 S N 4.156 119.492 115.700 -0.607 0.000 2.449 141 S HA 0.211 4.681 4.470 0.000 0.000 0.310 141 S C 0.450 174.806 174.600 -0.407 0.000 1.096 141 S CA -0.743 57.229 58.200 -0.381 0.000 1.095 141 S CB 0.218 63.290 63.200 -0.214 0.000 1.007 141 S HN 0.496 nan 8.310 nan 0.000 0.474 142 F N 3.781 123.709 119.950 -0.035 0.000 2.407 142 F HA 0.320 4.847 4.527 0.000 0.000 0.299 142 F C 1.823 177.703 175.800 0.132 0.000 1.097 142 F CA 0.750 58.777 58.000 0.044 0.000 1.422 142 F CB -0.691 38.315 39.000 0.009 0.000 1.067 142 F HN 0.934 nan 8.300 nan 0.000 0.539 143 G N -0.408 108.571 108.800 0.297 0.000 2.408 143 G HA2 -0.053 3.907 3.960 0.000 0.000 0.682 143 G HA3 -0.053 3.907 3.960 0.000 0.000 0.682 143 G C -2.396 172.655 174.900 0.252 0.000 1.303 143 G CA -0.425 44.817 45.100 0.237 0.000 0.966 143 G HN -0.156 nan 8.290 nan 0.000 0.560 144 P HA 0.041 nan 4.420 nan 0.000 0.241 144 P C 1.470 178.860 177.300 0.149 0.000 1.191 144 P CA 1.941 65.129 63.100 0.146 0.000 0.771 144 P CB 0.049 31.806 31.700 0.094 0.000 0.929 145 T N -6.119 108.536 114.554 0.168 0.000 3.107 145 T HA 0.107 4.457 4.350 0.000 0.000 0.249 145 T C -0.032 174.647 174.700 -0.035 0.000 1.096 145 T CA -0.387 61.747 62.100 0.056 0.000 1.012 145 T CB -0.480 68.386 68.868 -0.002 0.000 0.977 145 T HN -0.060 nan 8.240 nan 0.000 0.527 146 W N 0.834 122.206 121.300 0.120 0.000 2.781 146 W HA 0.676 5.337 4.660 0.001 0.000 0.345 146 W C -0.876 175.727 176.519 0.141 0.000 1.085 146 W CA -0.866 56.548 57.345 0.116 0.000 1.198 146 W CB 1.489 31.021 29.460 0.120 0.000 1.423 146 W HN -0.117 nan 8.180 nan 0.000 0.532 147 D N 1.156 121.789 120.400 0.388 0.000 2.350 147 D HA 0.649 5.289 4.640 0.000 0.000 0.245 147 D C -1.007 175.442 176.300 0.249 0.000 1.036 147 D CA -0.232 53.928 54.000 0.268 0.000 0.848 147 D CB 1.187 42.090 40.800 0.173 0.000 1.307 147 D HN 0.476 nan 8.370 nan 0.000 0.469 148 C N 1.201 120.585 119.300 0.140 0.000 3.241 148 C HA 0.960 5.420 4.460 0.000 0.000 0.312 148 C C -0.016 174.851 174.990 -0.205 0.000 1.350 148 C CA -1.019 57.933 59.018 -0.111 0.000 1.415 148 C CB 0.534 28.258 27.740 -0.027 0.000 1.770 148 C HN 0.717 nan 8.230 nan 0.000 0.466 149 A N 1.637 124.165 122.820 -0.486 0.000 2.425 149 A HA 0.649 4.970 4.320 0.000 0.000 0.249 149 A C -2.519 174.858 177.584 -0.346 0.000 1.084 149 A CA -0.751 51.090 52.037 -0.326 0.000 0.781 149 A CB -0.695 18.172 19.000 -0.223 0.000 1.019 149 A HN 0.773 nan 8.150 nan 0.000 0.490 150 P HA 0.188 nan 4.420 nan 0.000 0.265 150 P C -0.325 176.690 177.300 -0.475 0.000 1.222 150 P CA 0.548 63.164 63.100 -0.805 0.000 0.767 150 P CB 0.572 31.512 31.700 -1.267 0.000 0.801 151 S N 2.901 118.445 115.700 -0.261 0.000 2.636 151 S HA 0.618 5.088 4.470 0.000 0.000 0.268 151 S C -1.168 173.409 174.600 -0.038 0.000 1.159 151 S CA -0.907 57.259 58.200 -0.057 0.000 0.815 151 S CB 0.886 64.217 63.200 0.218 0.000 1.130 151 S HN 0.163 nan 8.310 nan 0.000 0.471 152 I N 1.584 122.126 120.570 -0.047 0.000 2.433 152 I HA 0.434 4.604 4.170 0.000 0.000 0.292 152 I C -1.018 175.066 176.117 -0.055 0.000 1.001 152 I CA -0.993 60.239 61.300 -0.114 0.000 1.119 152 I CB 1.607 39.452 38.000 -0.257 0.000 1.289 152 I HN 0.543 nan 8.210 nan 0.000 0.438 153 I N 4.267 124.818 120.570 -0.032 0.000 2.525 153 I HA 0.438 4.608 4.170 0.000 0.000 0.301 153 I C 0.065 176.135 176.117 -0.078 0.000 0.992 153 I CA -0.518 60.763 61.300 -0.033 0.000 1.162 153 I CB 1.617 39.670 38.000 0.088 0.000 1.332 153 I HN 0.447 nan 8.210 nan 0.000 0.458 154 S N 4.492 120.118 115.700 -0.124 0.000 2.571 154 S HA 0.553 5.023 4.470 0.000 0.000 0.284 154 S C -0.525 173.986 174.600 -0.147 0.000 1.128 154 S CA -0.683 57.476 58.200 -0.068 0.000 0.970 154 S CB 1.867 65.050 63.200 -0.027 0.000 1.039 154 S HN 0.477 nan 8.310 nan 0.000 0.485 165 K N 1.356 121.773 120.400 0.028 0.000 2.002 165 K HA -0.082 4.238 4.320 0.000 0.000 0.209 165 K C 2.038 178.663 176.600 0.043 0.000 1.048 165 K CA 2.117 58.425 56.287 0.036 0.000 0.930 165 K CB -0.307 32.216 32.500 0.038 0.000 0.714 165 K HN 0.221 nan 8.250 nan 0.000 0.438 166 T N 0.749 115.331 114.554 0.047 0.000 2.720 166 T HA -0.126 4.224 4.350 0.000 0.000 0.268 166 T C 1.841 176.558 174.700 0.028 0.000 1.037 166 T CA 1.539 63.668 62.100 0.048 0.000 1.144 166 T CB -0.146 68.766 68.868 0.074 0.000 0.864 166 T HN 0.025 nan 8.240 nan 0.000 0.444 167 V N 1.087 121.016 119.914 0.025 0.000 2.358 167 V HA -0.126 3.994 4.120 0.000 0.000 0.246 167 V C 2.686 178.795 176.094 0.025 0.000 1.047 167 V CA 1.635 63.943 62.300 0.014 0.000 1.035 167 V CB -0.644 31.185 31.823 0.011 0.000 0.658 167 V HN 0.415 nan 8.190 nan 0.000 0.452 168 S N -0.147 115.573 115.700 0.034 0.000 2.368 168 S HA -0.065 4.405 4.470 0.000 0.000 0.224 168 S C 1.885 176.524 174.600 0.065 0.000 1.029 168 S CA 1.452 59.677 58.200 0.042 0.000 0.988 168 S CB -0.269 62.953 63.200 0.035 0.000 0.838 168 S HN 0.487 nan 8.310 nan 0.000 0.462 169 I N 1.198 121.814 120.570 0.077 0.000 2.179 169 I HA -0.176 3.994 4.170 0.000 0.000 0.242 169 I C 2.456 178.698 176.117 0.207 0.000 1.088 169 I CA 0.903 62.282 61.300 0.133 0.000 1.357 169 I CB -0.472 37.604 38.000 0.126 0.000 1.051 169 I HN 0.207 nan 8.210 nan 0.000 0.409 170 S N 0.708 116.455 115.700 0.079 0.000 2.365 170 S HA -0.227 4.243 4.470 0.000 0.000 0.225 170 S C 1.951 176.590 174.600 0.066 0.000 1.039 170 S CA 1.498 59.677 58.200 -0.036 0.000 1.033 170 S CB -0.247 62.894 63.200 -0.098 0.000 0.887 170 S HN 0.378 nan 8.310 nan 0.000 0.447 171 K N 1.263 121.707 120.400 0.073 0.000 2.147 171 K HA 0.041 4.361 4.320 0.000 0.000 0.205 171 K C 2.277 178.938 176.600 0.103 0.000 1.049 171 K CA 0.987 57.322 56.287 0.080 0.000 0.936 171 K CB -0.298 32.236 32.500 0.058 0.000 0.722 171 K HN 0.343 nan 8.250 nan 0.000 0.446 172 A N 0.711 123.606 122.820 0.125 0.000 2.076 172 A HA -0.147 4.173 4.320 0.000 0.000 0.220 172 A C 1.638 179.262 177.584 0.066 0.000 1.160 172 A CA 1.153 53.233 52.037 0.072 0.000 0.653 172 A CB -0.657 18.377 19.000 0.056 0.000 0.801 172 A HN 0.193 nan 8.150 nan 0.000 0.455 173 F N -0.536 119.380 119.950 -0.057 0.000 2.451 173 F HA 0.013 4.540 4.527 0.000 0.000 0.299 173 F C 1.147 176.889 175.800 -0.097 0.000 1.101 173 F CA 1.134 59.097 58.000 -0.062 0.000 1.436 173 F CB -0.320 38.656 39.000 -0.040 0.000 1.074 173 F HN 0.210 nan 8.300 nan 0.000 0.553 174 K N 0.447 120.880 120.400 0.055 0.000 3.077 174 K HA -0.219 4.101 4.320 0.000 0.000 0.264 174 K C -0.317 176.347 176.600 0.107 0.000 1.008 174 K CA 0.016 56.273 56.287 -0.051 0.000 0.740 174 K CB -2.065 30.128 32.500 -0.512 0.000 1.273 174 K HN 0.274 nan 8.250 nan 0.000 0.477 175 L N -0.201 121.081 121.223 0.098 0.000 2.439 175 L HA 0.132 4.473 4.340 0.000 0.000 0.261 175 L C -0.896 175.996 176.870 0.036 0.000 1.153 175 L CA -2.061 52.782 54.840 0.005 0.000 0.808 175 L CB 0.464 42.477 42.059 -0.078 0.000 1.126 175 L HN -0.118 nan 8.230 nan 0.000 0.460 176 P HA -0.137 nan 4.420 nan 0.000 0.217 176 P C -0.305 177.026 177.300 0.052 0.000 1.151 176 P CA 1.074 64.187 63.100 0.021 0.000 0.849 176 P CB 0.180 31.842 31.700 -0.063 0.000 0.787 177 V N -1.547 118.384 119.914 0.028 0.000 2.638 177 V HA 0.280 4.400 4.120 0.000 0.000 0.306 177 V C -0.256 175.867 176.094 0.048 0.000 1.052 177 V CA -0.468 61.877 62.300 0.076 0.000 0.885 177 V CB 2.264 34.197 31.823 0.183 0.000 0.999 177 V HN -0.219 nan 8.190 nan 0.000 0.424 178 T N 5.876 120.443 114.554 0.021 0.000 2.772 178 T HA 0.571 4.921 4.350 0.000 0.000 0.288 178 T C -0.673 173.990 174.700 -0.062 0.000 0.994 178 T CA -0.177 61.913 62.100 -0.017 0.000 0.951 178 T CB 1.008 69.872 68.868 -0.006 0.000 0.933 178 T HN 0.390 nan 8.240 nan 0.000 0.447 179 L N 4.903 126.051 121.223 -0.124 0.000 2.307 179 L HA 0.584 4.924 4.340 0.000 0.000 0.284 179 L C -1.312 175.453 176.870 -0.176 0.000 1.023 179 L CA -0.801 53.891 54.840 -0.246 0.000 0.810 179 L CB 0.849 42.562 42.059 -0.577 0.000 1.231 179 L HN 0.399 nan 8.230 nan 0.000 0.423 180 L N 6.023 127.159 121.223 -0.144 0.000 2.270 180 L HA 0.299 4.639 4.340 0.000 0.000 0.286 180 L C -0.965 175.878 176.870 -0.044 0.000 1.059 180 L CA -0.013 54.781 54.840 -0.078 0.000 0.839 180 L CB 0.347 42.377 42.059 -0.048 0.000 1.221 180 L HN 0.569 nan 8.230 nan 0.000 0.431 181 W N 5.024 126.151 121.300 -0.287 0.000 2.376 181 W HA 0.395 5.055 4.660 0.000 0.000 0.312 181 W C 0.171 176.653 176.519 -0.062 0.000 1.060 181 W CA -0.558 56.636 57.345 -0.253 0.000 1.221 181 W CB 1.282 30.491 29.460 -0.420 0.000 1.281 181 W HN 0.540 nan 8.180 nan 0.000 0.456 191 D N 0.387 120.193 120.400 -0.989 0.000 2.178 191 D HA -0.119 4.521 4.640 0.000 0.000 0.201 191 D C 1.930 177.753 176.300 -0.795 0.000 0.980 191 D CA 2.093 55.209 54.000 -1.474 0.000 0.842 191 D CB -1.285 38.945 40.800 -0.949 0.000 0.948 191 D HN 0.454 nan 8.370 nan 0.000 0.472 192 T N -0.994 113.336 114.554 -0.373 0.000 2.737 192 T HA -0.130 4.221 4.350 0.000 0.000 0.265 192 T C 1.992 176.589 174.700 -0.171 0.000 1.038 192 T CA 0.881 62.887 62.100 -0.157 0.000 1.144 192 T CB -0.717 68.093 68.868 -0.096 0.000 0.866 192 T HN 0.073 nan 8.240 nan 0.000 0.434 193 L N 1.245 122.353 121.223 -0.191 0.000 2.013 193 L HA -0.049 4.291 4.340 0.000 0.000 0.212 193 L C 3.014 179.769 176.870 -0.191 0.000 1.073 193 L CA 1.329 56.097 54.840 -0.120 0.000 0.753 193 L CB -1.057 41.004 42.059 0.003 0.000 0.890 193 L HN 0.190 nan 8.230 nan 0.000 0.432 194 V N -1.270 118.388 119.914 -0.426 0.000 2.358 194 V HA -0.304 3.816 4.120 0.000 0.000 0.246 194 V C 2.330 178.257 176.094 -0.279 0.000 1.047 194 V CA 1.863 63.914 62.300 -0.414 0.000 1.035 194 V CB -0.805 30.633 31.823 -0.643 0.000 0.658 194 V HN 0.544 nan 8.190 nan 0.000 0.452 195 H N -0.775 118.175 119.070 -0.200 0.000 2.457 195 H HA -0.083 4.473 4.556 0.000 0.000 0.294 195 H C 2.460 177.737 175.328 -0.085 0.000 1.064 195 H CA 1.131 57.106 56.048 -0.121 0.000 1.330 195 H CB 0.053 29.736 29.762 -0.131 0.000 1.395 195 H HN 0.172 nan 8.280 nan 0.000 0.541 196 R N 0.865 121.369 120.500 0.006 0.000 2.316 196 R HA 0.013 4.353 4.340 0.000 0.000 0.202 196 R C 1.011 177.309 176.300 -0.003 0.000 1.029 196 R CA 0.821 56.919 56.100 -0.003 0.000 1.018 196 R CB -0.320 29.970 30.300 -0.018 0.000 0.888 196 R HN 0.569 nan 8.270 nan 0.000 0.471 197 Q N -1.568 118.228 119.800 -0.007 0.000 2.159 197 Q HA 0.262 4.602 4.340 0.000 0.000 0.217 197 Q C 0.838 176.847 176.000 0.015 0.000 0.818 197 Q CA 0.302 56.105 55.803 0.001 0.000 1.008 197 Q CB 1.391 30.126 28.738 -0.004 0.000 1.148 197 Q HN 0.570 nan 8.270 nan 0.000 0.491 198 G N 2.299 111.119 108.800 0.033 0.000 2.283 198 G HA2 -0.261 3.699 3.960 0.000 0.000 0.280 198 G HA3 -0.261 3.699 3.960 0.000 0.000 0.280 198 G C -0.050 174.886 174.900 0.059 0.000 1.029 198 G CA 0.462 45.594 45.100 0.053 0.000 0.840 198 G HN 0.029 nan 8.290 nan 0.000 0.505 199 K N 0.051 120.480 120.400 0.048 0.000 2.090 199 K HA 0.547 4.867 4.320 0.000 0.000 0.249 199 K C 0.514 177.161 176.600 0.077 0.000 0.995 199 K CA -0.499 55.814 56.287 0.044 0.000 0.914 199 K CB 0.567 33.076 32.500 0.015 0.000 1.057 199 K HN 0.070 nan 8.250 nan 0.000 0.462 200 T N 1.850 116.451 114.554 0.078 0.000 2.814 200 T HA 0.224 4.575 4.350 0.000 0.000 0.297 200 T C -0.539 174.218 174.700 0.095 0.000 0.956 200 T CA -0.048 62.112 62.100 0.101 0.000 1.123 200 T CB -0.198 68.714 68.868 0.074 0.000 0.902 200 T HN 0.287 nan 8.240 nan 0.000 0.528 201 F N 5.503 125.405 119.950 -0.081 0.000 2.426 201 F HA 0.545 5.072 4.527 0.000 0.000 0.348 201 F C -1.044 174.708 175.800 -0.080 0.000 1.124 201 F CA -1.541 56.357 58.000 -0.170 0.000 1.008 201 F CB 0.609 39.368 39.000 -0.401 0.000 1.139 201 F HN 0.284 nan 8.300 nan 0.000 0.452 202 I N 6.162 126.333 120.570 -0.666 0.000 2.406 202 I HA 0.252 4.422 4.170 0.000 0.000 0.290 202 I C -0.672 174.991 176.117 -0.757 0.000 0.999 202 I CA -0.929 60.054 61.300 -0.530 0.000 1.124 202 I CB 0.999 38.787 38.000 -0.353 0.000 1.289 202 I HN 0.622 nan 8.210 nan 0.000 0.441 203 C N 5.488 124.491 119.300 -0.494 0.000 2.316 203 C HA 0.563 5.024 4.460 0.000 0.000 0.324 203 C C 0.535 175.433 174.990 -0.154 0.000 1.226 203 C CA -0.179 58.660 59.018 -0.299 0.000 1.450 203 C CB 0.268 27.966 27.740 -0.070 0.000 2.123 203 C HN 0.916 nan 8.230 nan 0.000 0.454 204 T N 4.847 119.349 114.554 -0.086 0.000 2.767 204 T HA 0.386 4.736 4.350 0.000 0.000 0.288 204 T C -0.302 174.429 174.700 0.051 0.000 0.963 204 T CA -0.120 61.960 62.100 -0.032 0.000 1.019 204 T CB 0.404 69.284 68.868 0.020 0.000 0.923 204 T HN 0.774 nan 8.240 nan 0.000 0.468 205 E N 4.098 124.284 120.200 -0.025 0.000 2.174 205 E HA 0.361 4.711 4.350 0.000 0.000 0.282 205 E C -0.957 175.489 176.600 -0.256 0.000 0.992 205 E CA -0.202 56.132 56.400 -0.110 0.000 0.803 205 E CB 0.980 30.611 29.700 -0.116 0.000 1.090 205 E HN 0.558 nan 8.360 nan 0.000 0.396 206 F N 0.387 120.185 119.950 -0.252 0.000 2.508 206 F HA 0.648 5.175 4.527 0.000 0.000 0.325 206 F C 0.927 176.637 175.800 -0.150 0.000 1.090 206 F CA -0.590 57.267 58.000 -0.237 0.000 0.945 206 F CB 2.271 41.054 39.000 -0.361 0.000 1.156 206 F HN 0.397 nan 8.300 nan 0.000 0.463 207 G N -0.134 108.782 108.800 0.193 0.000 2.680 207 G HA2 0.476 4.436 3.960 0.000 0.000 0.290 207 G HA3 0.476 4.436 3.960 0.000 0.000 0.290 207 G C 0.170 175.206 174.900 0.228 0.000 1.355 207 G CA -0.493 44.779 45.100 0.288 0.000 0.903 207 G HN 0.863 nan 8.290 nan 0.000 0.474 208 G N -0.919 108.018 108.800 0.228 0.000 3.042 208 G HA2 0.438 4.398 3.960 0.000 0.000 0.212 208 G HA3 0.438 4.398 3.960 0.000 0.000 0.212 208 G C 0.879 175.867 174.900 0.147 0.000 1.166 208 G CA 0.721 45.918 45.100 0.161 0.000 0.767 208 G HN 0.915 nan 8.290 nan 0.000 0.546 209 G N -0.045 108.858 108.800 0.172 0.000 2.653 209 G HA2 0.307 4.267 3.960 0.000 0.000 0.265 209 G HA3 0.307 4.267 3.960 0.000 0.000 0.265 209 G C 1.508 176.482 174.900 0.123 0.000 1.237 209 G CA 0.385 45.569 45.100 0.139 0.000 0.946 209 G HN 0.548 nan 8.290 nan 0.000 0.522 210 V N -1.550 118.425 119.914 0.103 0.000 2.392 210 V HA -0.167 3.953 4.120 0.000 0.000 0.249 210 V C 2.597 178.761 176.094 0.116 0.000 1.059 210 V CA 2.030 64.385 62.300 0.093 0.000 1.051 210 V CB -0.992 30.873 31.823 0.070 0.000 0.658 210 V HN 0.342 nan 8.190 nan 0.000 0.455 211 V N 0.228 120.222 119.914 0.134 0.000 3.026 211 V HA -0.023 4.097 4.120 0.000 0.000 0.265 211 V C 1.257 177.453 176.094 0.170 0.000 1.121 211 V CA 1.653 64.060 62.300 0.178 0.000 1.142 211 V CB -0.811 31.129 31.823 0.195 0.000 0.730 211 V HN 0.735 nan 8.190 nan 0.000 0.503 216 L N 1.108 122.464 121.223 0.222 0.000 2.083 216 L HA -0.067 4.273 4.340 0.000 0.000 0.209 216 L C 2.561 179.542 176.870 0.184 0.000 1.083 216 L CA 3.390 58.380 54.840 0.250 0.000 0.752 216 L CB -0.768 41.376 42.059 0.141 0.000 0.899 216 L HN 0.665 nan 8.230 nan 0.000 0.433 217 T N -3.532 111.082 114.554 0.099 0.000 2.951 217 T HA -0.112 4.238 4.350 0.000 0.000 0.268 217 T C 1.893 176.606 174.700 0.022 0.000 1.073 217 T CA 1.206 63.333 62.100 0.045 0.000 1.134 217 T CB -0.557 68.325 68.868 0.023 0.000 0.884 217 T HN 0.208 nan 8.240 nan 0.000 0.479 218 I N 0.643 121.211 120.570 -0.003 0.000 2.179 218 I HA -0.020 4.150 4.170 0.000 0.000 0.242 218 I C 2.251 178.285 176.117 -0.138 0.000 1.088 218 I CA 1.270 62.496 61.300 -0.122 0.000 1.357 218 I CB -0.772 37.038 38.000 -0.317 0.000 1.051 218 I HN 0.191 nan 8.210 nan 0.000 0.409 219 Y N 0.572 120.831 120.300 -0.068 0.000 2.224 219 Y HA -0.183 4.367 4.550 0.000 0.000 0.289 219 Y C 2.564 178.475 175.900 0.019 0.000 1.146 219 Y CA 1.350 59.426 58.100 -0.039 0.000 1.182 219 Y CB -0.512 37.950 38.460 0.004 0.000 0.983 219 Y HN 0.216 nan 8.280 nan 0.000 0.524 220 E N -0.184 120.108 120.200 0.153 0.000 2.051 220 E HA -0.242 4.108 4.350 0.000 0.000 0.192 220 E C 2.441 179.012 176.600 -0.048 0.000 0.991 220 E CA 1.006 57.421 56.400 0.024 0.000 0.799 220 E CB -0.262 29.413 29.700 -0.041 0.000 0.748 220 E HN 0.459 nan 8.360 nan 0.000 0.449 221 A N 0.967 123.760 122.820 -0.046 0.000 1.902 221 A HA -0.129 4.191 4.320 0.000 0.000 0.217 221 A C 2.387 179.933 177.584 -0.063 0.000 1.181 221 A CA 1.854 53.849 52.037 -0.070 0.000 0.623 221 A CB -1.062 17.910 19.000 -0.047 0.000 0.818 221 A HN 0.383 nan 8.150 nan 0.000 0.443 222 G N -0.673 108.119 108.800 -0.013 0.000 2.404 222 G HA2 -0.090 3.870 3.960 0.000 0.000 0.215 222 G HA3 -0.090 3.870 3.960 0.000 0.000 0.215 222 G C 1.517 176.434 174.900 0.027 0.000 1.174 222 G CA 1.193 46.323 45.100 0.049 0.000 0.780 222 G HN 0.311 nan 8.290 nan 0.000 0.537 223 V N 0.635 120.601 119.914 0.087 0.000 2.295 223 V HA -0.160 3.961 4.120 0.000 0.000 0.246 223 V C 2.784 178.776 176.094 -0.170 0.000 1.049 223 V CA 2.129 64.446 62.300 0.029 0.000 1.024 223 V CB -0.487 31.425 31.823 0.147 0.000 0.648 223 V HN 0.383 nan 8.190 nan 0.000 0.447 224 R N 0.325 120.739 120.500 -0.144 0.000 2.091 224 R HA -0.200 4.140 4.340 0.000 0.000 0.238 224 R C 2.224 178.421 176.300 -0.172 0.000 1.136 224 R CA 1.998 58.011 56.100 -0.146 0.000 0.959 224 R CB -0.285 29.895 30.300 -0.201 0.000 0.856 224 R HN 0.556 nan 8.270 nan 0.000 0.437 225 N N -0.248 118.313 118.700 -0.231 0.000 2.166 225 N HA -0.122 4.618 4.740 0.000 0.000 0.186 225 N C 1.695 176.955 175.510 -0.415 0.000 1.019 225 N CA 1.532 54.425 53.050 -0.261 0.000 0.856 225 N CB -0.621 37.732 38.487 -0.224 0.000 0.993 225 N HN 0.409 nan 8.380 nan 0.000 0.426 226 G N 1.237 109.521 108.800 -0.860 0.000 2.408 226 G HA2 -0.130 3.830 3.960 0.000 0.000 0.217 226 G HA3 -0.130 3.830 3.960 0.000 0.000 0.217 226 G C 1.692 176.317 174.900 -0.459 0.000 1.150 226 G CA 0.272 44.669 45.100 -1.171 0.000 0.776 226 G HN 0.224 nan 8.290 nan 0.000 0.542 227 L N -0.015 121.034 121.223 -0.290 0.000 2.093 227 L HA 0.044 4.384 4.340 0.000 0.000 0.208 227 L C 2.789 179.629 176.870 -0.050 0.000 1.085 227 L CA 0.452 55.245 54.840 -0.078 0.000 0.755 227 L CB -0.314 41.775 42.059 0.050 0.000 0.904 227 L HN 0.190 nan 8.230 nan 0.000 0.435 228 I N 0.035 120.562 120.570 -0.072 0.000 2.142 228 I HA -0.280 3.890 4.170 0.000 0.000 0.240 228 I C 2.835 178.916 176.117 -0.060 0.000 1.078 228 I CA 1.259 62.531 61.300 -0.046 0.000 1.343 228 I CB -0.470 37.499 38.000 -0.050 0.000 1.046 228 I HN 0.183 nan 8.210 nan 0.000 0.405 229 A N 0.788 123.548 122.820 -0.100 0.000 1.908 229 A HA -0.172 4.148 4.320 0.000 0.000 0.218 229 A C 2.271 179.834 177.584 -0.036 0.000 1.181 229 A CA 1.505 53.500 52.037 -0.069 0.000 0.627 229 A CB -0.919 18.031 19.000 -0.083 0.000 0.818 229 A HN 0.421 nan 8.150 nan 0.000 0.445 230 L N -1.506 119.692 121.223 -0.041 0.000 2.291 230 L HA 0.059 4.399 4.340 0.000 0.000 0.214 230 L C 1.747 178.616 176.870 -0.002 0.000 1.120 230 L CA 0.698 55.535 54.840 -0.006 0.000 0.799 230 L CB -0.382 41.681 42.059 0.006 0.000 0.925 230 L HN 0.639 nan 8.230 nan 0.000 0.446 231 G N -0.461 108.333 108.800 -0.010 0.000 2.132 231 G HA2 -0.263 3.697 3.960 0.000 0.000 0.228 231 G HA3 -0.263 3.697 3.960 0.000 0.000 0.228 231 G C 0.625 175.523 174.900 -0.004 0.000 1.000 231 G CA 0.192 45.289 45.100 -0.006 0.000 0.693 231 G HN 0.294 nan 8.290 nan 0.000 0.515 232 L N -0.593 120.630 121.223 -0.000 0.000 2.307 232 L HA 0.372 4.712 4.340 0.000 0.000 0.211 232 L C 1.405 178.265 176.870 -0.017 0.000 1.099 232 L CA 1.222 56.062 54.840 -0.000 0.000 0.816 232 L CB 0.321 42.392 42.059 0.019 0.000 0.952 232 L HN 0.524 nan 8.230 nan 0.000 0.455 233 V N -4.465 115.448 119.914 -0.002 0.000 3.007 233 V HA 0.448 4.568 4.120 0.000 0.000 0.311 233 V C -0.603 175.500 176.094 0.016 0.000 1.120 233 V CA -1.264 61.031 62.300 -0.009 0.000 0.980 233 V CB 1.876 33.732 31.823 0.055 0.000 1.033 233 V HN -0.057 nan 8.190 nan 0.000 0.429 234 K N 1.371 121.778 120.400 0.011 0.000 2.126 234 K HA 0.784 5.104 4.320 0.000 0.000 0.257 234 K C 0.298 176.928 176.600 0.049 0.000 1.007 234 K CA 0.399 56.698 56.287 0.020 0.000 0.928 234 K CB 1.281 33.785 32.500 0.008 0.000 1.013 234 K HN 1.580 nan 8.250 nan 0.000 0.473 235 G N 0.811 109.630 108.800 0.031 0.000 2.361 235 G HA2 -0.007 3.954 3.960 0.000 0.000 0.331 235 G HA3 -0.007 3.954 3.960 0.000 0.000 0.331 235 G C -1.811 173.093 174.900 0.006 0.000 1.324 235 G CA -0.944 44.175 45.100 0.031 0.000 0.984 235 G HN 0.274 nan 8.290 nan 0.000 0.586 236 K N 0.058 120.457 120.400 -0.003 0.000 2.292 236 K HA 0.767 5.087 4.320 0.000 0.000 0.257 236 K C 0.406 176.980 176.600 -0.043 0.000 0.940 236 K CA -0.156 56.118 56.287 -0.021 0.000 0.811 236 K CB 1.994 34.486 32.500 -0.013 0.000 1.120 236 K HN 1.264 nan 8.250 nan 0.000 0.428 237 A N 2.894 125.671 122.820 -0.072 0.000 2.511 237 A HA 0.184 4.505 4.320 0.000 0.000 0.242 237 A C -0.421 177.089 177.584 -0.123 0.000 1.069 237 A CA 0.278 52.245 52.037 -0.117 0.000 0.763 237 A CB -0.002 18.903 19.000 -0.159 0.000 1.001 237 A HN 0.701 nan 8.150 nan 0.000 0.498 238 E N 0.444 120.568 120.200 -0.126 0.000 2.275 238 E HA 0.375 4.725 4.350 0.000 0.000 0.270 238 E C -1.776 174.781 176.600 -0.073 0.000 0.882 238 E CA -0.431 55.925 56.400 -0.074 0.000 0.758 238 E CB 1.503 31.191 29.700 -0.019 0.000 1.195 238 E HN 0.618 nan 8.360 nan 0.000 0.419 239 Y N 3.136 123.433 120.300 -0.005 0.000 2.465 239 Y HA 0.141 4.691 4.550 0.000 0.000 0.331 239 Y C -1.763 174.135 175.900 -0.003 0.000 1.102 239 Y CA -1.630 56.469 58.100 -0.002 0.000 1.358 239 Y CB 0.243 38.709 38.460 0.009 0.000 1.213 239 Y HN 0.303 nan 8.280 nan 0.000 0.525 240 P HA 0.048 nan 4.420 nan 0.000 0.274 240 P C -0.552 176.816 177.300 0.112 0.000 1.231 240 P CA -0.447 62.703 63.100 0.084 0.000 0.790 240 P CB 0.767 32.481 31.700 0.024 0.000 0.951 241 T N 3.136 117.744 114.554 0.090 0.000 2.799 241 T HA 0.261 4.611 4.350 0.000 0.000 0.296 241 T C -0.421 174.376 174.700 0.161 0.000 0.947 241 T CA 0.668 62.823 62.100 0.092 0.000 1.141 241 T CB -0.771 68.129 68.868 0.054 0.000 0.891 241 T HN 0.249 nan 8.240 nan 0.000 0.533 242 F N 3.710 123.642 119.950 -0.030 0.000 2.539 242 F HA 0.461 4.988 4.527 0.000 0.000 0.318 242 F C 0.526 176.303 175.800 -0.039 0.000 1.135 242 F CA -1.636 56.339 58.000 -0.041 0.000 0.915 242 F CB 1.059 40.023 39.000 -0.059 0.000 1.176 242 F HN 0.599 nan 8.300 nan 0.000 0.440 243 R N 4.957 125.127 120.500 -0.550 0.000 3.416 243 R HA -0.267 4.073 4.340 0.000 0.000 0.263 243 R C 0.152 176.311 176.300 -0.235 0.000 1.053 243 R CA 1.181 56.983 56.100 -0.497 0.000 0.705 243 R CB -1.626 28.217 30.300 -0.762 0.000 1.124 243 R HN 0.919 nan 8.270 nan 0.000 0.444 244 Q N -2.922 116.800 119.800 -0.130 0.000 2.489 244 Q HA -0.276 4.064 4.340 0.000 0.000 0.259 244 Q C -0.475 175.490 176.000 -0.058 0.000 0.934 244 Q CA 1.626 57.386 55.803 -0.072 0.000 1.131 244 Q CB -0.926 27.769 28.738 -0.071 0.000 1.472 244 Q HN 0.702 nan 8.270 nan 0.000 0.560 245 Q N -0.371 119.397 119.800 -0.054 0.000 2.456 245 Q HA 0.506 4.847 4.340 0.000 0.000 0.283 245 Q C -1.009 174.978 176.000 -0.022 0.000 1.084 245 Q CA -0.833 54.941 55.803 -0.048 0.000 0.801 245 Q CB 1.850 30.544 28.738 -0.073 0.000 1.434 245 Q HN 0.010 nan 8.270 nan 0.000 0.419 246 K N 1.417 121.776 120.400 -0.067 0.000 2.562 246 K HA 0.437 4.757 4.320 0.000 0.000 0.206 246 K C -1.105 175.249 176.600 -0.410 0.000 1.033 246 K CA -0.128 56.100 56.287 -0.098 0.000 1.029 246 K CB 1.625 34.124 32.500 -0.002 0.000 1.393 246 K HN 0.384 nan 8.250 nan 0.000 0.539 247 T N 0.044 114.308 114.554 -0.484 0.000 2.868 247 T HA 0.646 4.996 4.350 0.000 0.000 0.306 247 T C -1.137 173.321 174.700 -0.403 0.000 1.224 247 T CA -0.619 61.106 62.100 -0.626 0.000 1.012 247 T CB 1.683 70.401 68.868 -0.251 0.000 1.221 247 T HN 0.563 nan 8.240 nan 0.000 0.499 248 G N 1.272 109.910 108.800 -0.269 0.000 2.524 248 G HA2 0.675 4.635 3.960 0.000 0.000 0.310 248 G HA3 0.675 4.635 3.960 0.000 0.000 0.310 248 G C -1.704 173.221 174.900 0.043 0.000 1.279 248 G CA -0.396 44.759 45.100 0.093 0.000 0.974 248 G HN 0.703 nan 8.290 nan 0.000 0.484 249 Q N 0.156 119.991 119.800 0.059 0.000 2.284 249 Q HA 0.500 4.840 4.340 0.000 0.000 0.269 249 Q C -1.265 174.756 176.000 0.034 0.000 1.026 249 Q CA -0.555 55.270 55.803 0.037 0.000 0.831 249 Q CB 2.138 30.896 28.738 0.033 0.000 1.322 249 Q HN 0.468 nan 8.270 nan 0.000 0.419 250 T N 4.392 118.958 114.554 0.020 0.000 2.767 250 T HA 0.573 4.923 4.350 0.000 0.000 0.284 250 T C -0.448 174.241 174.700 -0.017 0.000 0.973 250 T CA -0.268 61.833 62.100 0.001 0.000 0.996 250 T CB 0.328 69.198 68.868 0.003 0.000 0.927 250 T HN 0.419 nan 8.240 nan 0.000 0.456 251 L N 2.660 123.856 121.223 -0.046 0.000 2.309 251 L HA 0.686 5.027 4.340 0.000 0.000 0.261 251 L C -0.062 176.742 176.870 -0.109 0.000 1.021 251 L CA -1.180 53.620 54.840 -0.068 0.000 0.823 251 L CB 2.212 44.228 42.059 -0.071 0.000 1.366 251 L HN 0.671 nan 8.230 nan 0.000 0.423 252 E N -0.593 119.542 120.200 -0.108 0.000 2.312 252 E HA 0.621 4.971 4.350 0.000 0.000 0.267 252 E C -1.358 175.150 176.600 -0.154 0.000 0.894 252 E CA -0.709 55.621 56.400 -0.117 0.000 0.773 252 E CB 2.599 32.262 29.700 -0.061 0.000 1.241 252 E HN 0.371 nan 8.360 nan 0.000 0.432 253 T N 1.086 115.530 114.554 -0.184 0.000 2.886 253 T HA 0.517 4.867 4.350 0.000 0.000 0.292 253 T C -0.774 173.885 174.700 -0.069 0.000 1.012 253 T CA -0.140 61.839 62.100 -0.202 0.000 0.982 253 T CB 1.534 70.127 68.868 -0.459 0.000 1.018 253 T HN 0.720 nan 8.240 nan 0.000 0.451 254 T N 1.088 115.626 114.554 -0.026 0.000 2.773 254 T HA 0.498 4.848 4.350 0.000 0.000 0.278 254 T C 1.445 176.171 174.700 0.044 0.000 1.011 254 T CA -0.405 61.716 62.100 0.036 0.000 1.014 254 T CB 0.949 69.831 68.868 0.024 0.000 1.293 254 T HN 0.353 nan 8.240 nan 0.000 0.554 255 S N 1.090 116.825 115.700 0.059 0.000 2.374 255 S HA -0.172 4.298 4.470 0.000 0.000 0.227 255 S C 2.325 176.947 174.600 0.037 0.000 1.037 255 S CA 1.981 60.215 58.200 0.056 0.000 1.024 255 S CB -0.890 62.339 63.200 0.047 0.000 0.861 255 S HN 0.947 nan 8.310 nan 0.000 0.456 256 S N 1.751 117.465 115.700 0.023 0.000 2.419 256 S HA -0.123 4.347 4.470 0.000 0.000 0.233 256 S C 1.049 175.656 174.600 0.011 0.000 1.016 256 S CA 1.166 59.376 58.200 0.016 0.000 0.974 256 S CB -0.348 62.858 63.200 0.011 0.000 0.786 256 S HN 0.421 nan 8.310 nan 0.000 0.492 257 D N 1.389 121.790 120.400 0.002 0.000 2.348 257 D HA 0.067 4.707 4.640 0.000 0.000 0.211 257 D C 0.241 176.536 176.300 -0.008 0.000 0.998 257 D CA 0.384 54.376 54.000 -0.013 0.000 0.873 257 D CB -0.059 40.712 40.800 -0.049 0.000 0.925 257 D HN 0.604 nan 8.370 nan 0.000 0.524 258 Q N 1.099 120.908 119.800 0.016 0.000 2.503 258 Q HA 0.323 4.663 4.340 0.000 0.000 0.227 258 Q C -0.256 175.772 176.000 0.048 0.000 1.109 258 Q CA -0.209 55.619 55.803 0.042 0.000 0.922 258 Q CB 1.225 30.019 28.738 0.093 0.000 1.249 258 Q HN 0.104 nan 8.270 nan 0.000 0.530 259 L N 2.575 123.824 121.223 0.043 0.000 2.410 259 L HA 0.249 4.589 4.340 0.000 0.000 0.273 259 L C 0.297 177.171 176.870 0.006 0.000 1.152 259 L CA 0.320 55.176 54.840 0.027 0.000 0.855 259 L CB 0.272 42.350 42.059 0.031 0.000 1.129 259 L HN 0.343 nan 8.230 nan 0.000 0.463 260 K N 1.601 121.997 120.400 -0.007 0.000 2.328 260 K HA 0.374 4.694 4.320 0.000 0.000 0.246 260 K C -0.639 175.931 176.600 -0.050 0.000 0.955 260 K CA -0.727 55.541 56.287 -0.032 0.000 0.817 260 K CB 2.242 34.739 32.500 -0.005 0.000 1.208 260 K HN 0.446 nan 8.250 nan 0.000 0.432 261 S N 2.033 117.682 115.700 -0.083 0.000 2.549 261 S HA 0.136 4.606 4.470 0.000 0.000 0.279 261 S C -1.515 173.064 174.600 -0.036 0.000 1.321 261 S CA -1.469 56.691 58.200 -0.067 0.000 1.054 261 S CB 0.528 63.665 63.200 -0.105 0.000 0.899 261 S HN 0.403 nan 8.310 nan 0.000 0.497 262 P HA 0.077 nan 4.420 nan 0.000 0.231 262 P C -0.160 177.133 177.300 -0.012 0.000 1.168 262 P CA 0.293 63.387 63.100 -0.010 0.000 0.779 262 P CB 0.040 31.739 31.700 -0.002 0.000 0.844 263 S N -2.983 112.705 115.700 -0.021 0.000 2.636 263 S HA 0.546 5.016 4.470 0.000 0.000 0.266 263 S C -3.402 171.173 174.600 -0.043 0.000 1.147 263 S CA -1.630 56.559 58.200 -0.018 0.000 0.815 263 S CB 0.995 64.196 63.200 0.002 0.000 1.119 263 S HN -0.255 nan 8.310 nan 0.000 0.470 264 P HA 0.653 nan 4.420 nan 0.000 0.274 264 P C 0.348 177.621 177.300 -0.046 0.000 1.231 264 P CA 0.444 63.480 63.100 -0.108 0.000 0.790 264 P CB 0.606 32.305 31.700 -0.001 0.000 0.951 265 G N 0.412 109.107 108.800 -0.176 0.000 2.343 265 G HA2 0.169 4.129 3.960 0.000 0.000 0.289 265 G HA3 0.169 4.129 3.960 0.000 0.000 0.289 265 G C -1.618 173.335 174.900 0.089 0.000 1.295 265 G CA -0.829 44.327 45.100 0.093 0.000 0.869 265 G HN 0.402 nan 8.290 nan 0.000 0.522 266 I N 1.240 121.951 120.570 0.235 0.000 2.322 266 I HA 0.312 4.482 4.170 0.000 0.000 0.292 266 I C -0.130 176.117 176.117 0.216 0.000 1.060 266 I CA -0.307 61.138 61.300 0.242 0.000 1.309 266 I CB 0.710 38.849 38.000 0.231 0.000 1.415 266 I HN 0.406 nan 8.210 nan 0.000 0.492 267 F N 7.534 127.495 119.950 0.019 0.000 2.427 267 F HA 0.287 4.814 4.527 0.000 0.000 0.352 267 F C 0.321 176.130 175.800 0.016 0.000 1.100 267 F CA -0.321 57.662 58.000 -0.028 0.000 1.191 267 F CB 0.669 39.611 39.000 -0.097 0.000 1.128 267 F HN 0.449 nan 8.300 nan 0.000 0.533 268 E N 8.799 128.508 120.200 -0.818 0.000 2.185 268 E HA 0.381 4.732 4.350 0.000 0.000 0.261 268 E C -2.816 173.169 176.600 -1.024 0.000 0.879 268 E CA -2.801 53.229 56.400 -0.617 0.000 0.756 268 E CB 1.566 31.176 29.700 -0.150 0.000 1.152 268 E HN 0.294 nan 8.360 nan 0.000 0.416 269 P HA 0.124 nan 4.420 nan 0.000 0.275 269 P C -0.395 176.771 177.300 -0.223 0.000 1.228 269 P CA -0.334 62.502 63.100 -0.440 0.000 0.786 269 P CB 0.837 32.482 31.700 -0.092 0.000 0.927 270 R N 0.723 121.150 120.500 -0.122 0.000 2.629 270 R HA 0.350 4.690 4.340 0.000 0.000 0.408 270 R C -0.510 175.779 176.300 -0.018 0.000 1.057 270 R CA -0.049 56.010 56.100 -0.068 0.000 1.119 270 R CB -0.327 29.931 30.300 -0.070 0.000 1.403 270 R HN 0.494 nan 8.270 nan 0.000 0.576 271 C N -1.121 118.182 119.300 0.005 0.000 3.288 271 C HA 0.622 5.082 4.460 0.000 0.000 0.318 271 C C -0.165 174.846 174.990 0.036 0.000 1.356 271 C CA -0.494 58.540 59.018 0.026 0.000 1.359 271 C CB 2.548 30.317 27.740 0.048 0.000 1.688 271 C HN 0.291 nan 8.230 nan 0.000 0.467 272 S N 0.088 115.809 115.700 0.035 0.000 2.600 272 S HA 0.700 5.170 4.470 0.000 0.000 0.300 272 S C -0.138 174.492 174.600 0.051 0.000 1.087 272 S CA -0.520 57.705 58.200 0.042 0.000 0.965 272 S CB 1.485 64.699 63.200 0.023 0.000 1.089 272 S HN 0.572 nan 8.310 nan 0.000 0.496 276 E N 0.821 121.028 120.200 0.011 0.000 2.167 276 E HA 0.485 4.835 4.350 0.000 0.000 0.284 276 E C -0.000 176.606 176.600 0.010 0.000 1.016 276 E CA -0.799 55.608 56.400 0.010 0.000 0.817 276 E CB 1.823 31.525 29.700 0.003 0.000 1.080 276 E HN 0.289 nan 8.360 nan 0.000 0.397 277 V N 0.229 120.151 119.914 0.014 0.000 2.815 277 V HA 0.504 4.625 4.120 0.000 0.000 0.314 277 V C -0.219 175.881 176.094 0.010 0.000 1.064 277 V CA -0.982 61.326 62.300 0.013 0.000 0.952 277 V CB 2.178 34.013 31.823 0.021 0.000 1.020 277 V HN 0.431 nan 8.190 nan 0.000 0.439 278 E N 1.408 121.613 120.200 0.008 0.000 2.250 278 E HA 0.287 4.637 4.350 0.000 0.000 0.269 278 E C -0.449 176.155 176.600 0.008 0.000 1.018 278 E CA -0.621 55.783 56.400 0.006 0.000 0.873 278 E CB 1.475 31.177 29.700 0.004 0.000 1.134 278 E HN 0.890 nan 8.360 nan 0.000 0.403 279 Q N 0.015 119.818 119.800 0.006 0.000 2.263 279 Q HA 0.146 4.486 4.340 0.000 0.000 0.289 279 Q C 0.638 176.642 176.000 0.007 0.000 1.061 279 Q CA 1.190 56.997 55.803 0.007 0.000 0.927 279 Q CB -0.043 28.698 28.738 0.005 0.000 1.154 279 Q HN 0.784 nan 8.270 nan 0.000 0.378 280 G N 3.508 112.313 108.800 0.009 0.000 2.195 280 G HA2 -0.218 3.742 3.960 0.000 0.000 0.246 280 G HA3 -0.218 3.742 3.960 0.000 0.000 0.246 280 G C -0.451 174.454 174.900 0.008 0.000 0.984 280 G CA 0.064 45.169 45.100 0.008 0.000 0.633 280 G HN 0.714 nan 8.290 nan 0.000 0.525 281 D N 0.490 120.896 120.400 0.010 0.000 2.414 281 D HA 0.393 5.033 4.640 0.000 0.000 0.242 281 D C 0.900 177.208 176.300 0.014 0.000 1.129 281 D CA -0.058 53.948 54.000 0.010 0.000 0.885 281 D CB 1.508 42.314 40.800 0.011 0.000 1.198 281 D HN 0.162 nan 8.370 nan 0.000 0.437 282 V N 3.510 123.428 119.914 0.008 0.000 2.421 282 V HA -0.031 4.090 4.120 0.000 0.000 0.271 282 V C 1.488 177.592 176.094 0.017 0.000 1.031 282 V CA -0.068 62.236 62.300 0.008 0.000 1.032 282 V CB 1.024 32.842 31.823 -0.009 0.000 1.009 282 V HN 0.393 nan 8.190 nan 0.000 0.477 283 V N 4.343 124.283 119.914 0.044 0.000 2.725 283 V HA 0.333 4.453 4.120 0.000 0.000 0.247 283 V C 1.163 177.308 176.094 0.085 0.000 1.058 283 V CA 1.568 63.913 62.300 0.076 0.000 1.080 283 V CB 0.001 31.888 31.823 0.107 0.000 0.713 283 V HN 0.980 nan 8.190 nan 0.000 0.465 284 G N -1.348 107.492 108.800 0.067 0.000 2.559 284 G HA2 0.546 4.506 3.960 0.000 0.000 0.291 284 G HA3 0.546 4.506 3.960 0.000 0.000 0.291 284 G C -2.082 172.749 174.900 -0.114 0.000 1.424 284 G CA -0.337 44.702 45.100 -0.102 0.000 0.786 284 G HN -0.138 nan 8.290 nan 0.000 0.485 285 V N 0.127 119.856 119.914 -0.309 0.000 2.735 285 V HA 0.659 4.779 4.120 0.000 0.000 0.310 285 V C -0.880 175.000 176.094 -0.357 0.000 1.061 285 V CA -0.780 61.343 62.300 -0.294 0.000 0.913 285 V CB 1.788 33.407 31.823 -0.339 0.000 1.005 285 V HN 0.750 nan 8.190 nan 0.000 0.428 286 L N 4.746 125.817 121.223 -0.253 0.000 2.294 286 L HA 0.560 4.900 4.340 0.000 0.000 0.283 286 L C -0.345 176.382 176.870 -0.239 0.000 1.015 286 L CA 0.068 54.823 54.840 -0.142 0.000 0.831 286 L CB 0.698 42.760 42.059 0.005 0.000 1.217 286 L HN 0.614 nan 8.230 nan 0.000 0.420 287 H N 5.788 124.874 119.070 0.027 0.000 2.527 287 H HA 0.431 4.987 4.556 0.000 0.000 0.321 287 H C -2.243 173.118 175.328 0.055 0.000 1.087 287 H CA -1.603 54.462 56.048 0.027 0.000 1.337 287 H CB 1.109 30.881 29.762 0.016 0.000 1.440 287 H HN 0.498 nan 8.280 nan 0.000 0.490 291 S N -0.593 115.125 115.700 0.031 0.000 2.542 291 S HA 0.483 4.953 4.470 0.000 0.000 0.276 291 S C -0.057 174.559 174.600 0.027 0.000 1.148 291 S CA -0.569 57.646 58.200 0.025 0.000 0.886 291 S CB 0.987 64.203 63.200 0.026 0.000 1.109 291 S HN 0.159 nan 8.310 nan 0.000 0.458 292 L N 3.393 124.627 121.223 0.018 0.000 2.607 292 L HA 0.198 4.538 4.340 0.000 0.000 0.228 292 L C 1.940 178.820 176.870 0.017 0.000 1.123 292 L CA 0.542 55.392 54.840 0.015 0.000 0.890 292 L CB 0.146 42.207 42.059 0.004 0.000 1.103 292 L HN 0.784 nan 8.230 nan 0.000 0.468 293 S N -0.621 115.090 115.700 0.018 0.000 2.475 293 S HA 0.212 4.682 4.470 0.000 0.000 0.224 293 S C 1.214 175.827 174.600 0.022 0.000 1.042 293 S CA 0.108 58.318 58.200 0.017 0.000 0.935 293 S CB -0.003 63.205 63.200 0.013 0.000 0.801 293 S HN 0.170 nan 8.310 nan 0.000 0.509 294 A N 2.164 125.000 122.820 0.027 0.000 2.520 294 A HA 0.622 4.942 4.320 0.000 0.000 0.235 294 A C 0.690 178.296 177.584 0.037 0.000 1.065 294 A CA 0.079 52.134 52.037 0.030 0.000 0.764 294 A CB -0.499 18.522 19.000 0.034 0.000 1.002 294 A HN 0.899 nan 8.150 nan 0.000 0.502 295 A N 2.348 125.185 122.820 0.029 0.000 2.351 295 A HA 0.546 4.866 4.320 0.000 0.000 0.257 295 A C 0.836 178.437 177.584 0.027 0.000 1.087 295 A CA -0.036 52.017 52.037 0.027 0.000 0.798 295 A CB -0.020 18.988 19.000 0.015 0.000 1.033 295 A HN 0.957 nan 8.150 nan 0.000 0.488 296 S N -0.153 115.559 115.700 0.020 0.000 2.632 296 S HA 0.533 5.003 4.470 0.000 0.000 0.267 296 S C -0.088 174.478 174.600 -0.056 0.000 1.276 296 S CA -0.162 58.015 58.200 -0.038 0.000 0.998 296 S CB 0.522 63.653 63.200 -0.115 0.000 0.953 296 S HN 0.489 nan 8.310 nan 0.000 0.547 297 I N 1.749 122.269 120.570 -0.084 0.000 2.378 297 I HA 0.285 4.455 4.170 0.000 0.000 0.291 297 I C -0.717 175.361 176.117 -0.065 0.000 0.992 297 I CA -0.799 60.470 61.300 -0.051 0.000 1.154 297 I CB 1.476 39.460 38.000 -0.026 0.000 1.315 297 I HN 0.388 nan 8.210 nan 0.000 0.448 298 D N 6.732 127.107 120.400 -0.041 0.000 2.350 298 D HA 0.394 5.034 4.640 0.000 0.000 0.249 298 D C -0.195 176.106 176.300 0.002 0.000 1.119 298 D CA 0.227 54.209 54.000 -0.030 0.000 0.886 298 D CB 1.634 42.422 40.800 -0.020 0.000 1.195 298 D HN 0.286 nan 8.370 nan 0.000 0.437 299 I N 2.993 123.581 120.570 0.029 0.000 2.354 299 I HA 0.257 4.427 4.170 0.000 0.000 0.286 299 I C 0.501 176.651 176.117 0.055 0.000 1.007 299 I CA -0.484 60.854 61.300 0.062 0.000 1.167 299 I CB 0.783 38.864 38.000 0.135 0.000 1.320 299 I HN -0.011 nan 8.210 nan 0.000 0.458 300 R N 4.111 124.633 120.500 0.036 0.000 2.732 300 R HA 0.764 5.104 4.340 0.000 0.000 0.278 300 R C -0.321 175.997 176.300 0.030 0.000 0.976 300 R CA -0.853 55.264 56.100 0.029 0.000 0.963 300 R CB 1.863 32.174 30.300 0.017 0.000 1.150 300 R HN 0.644 nan 8.270 nan 0.000 0.478 301 A N 1.504 124.341 122.820 0.028 0.000 2.401 301 A HA 0.071 4.391 4.320 0.000 0.000 0.259 301 A C 0.429 178.023 177.584 0.017 0.000 1.103 301 A CA -0.315 51.737 52.037 0.025 0.000 0.789 301 A CB 0.544 19.558 19.000 0.024 0.000 1.035 301 A HN 0.673 nan 8.150 nan 0.000 0.491 302 Q N 0.540 120.349 119.800 0.015 0.000 2.424 302 Q HA 0.086 4.426 4.340 0.000 0.000 0.204 302 Q C 0.361 176.366 176.000 0.008 0.000 0.933 302 Q CA 1.056 56.866 55.803 0.011 0.000 0.929 302 Q CB 0.017 28.762 28.738 0.011 0.000 1.037 302 Q HN 0.933 nan 8.270 nan 0.000 0.511 303 S N -1.353 114.352 115.700 0.007 0.000 2.615 303 S HA 0.410 4.880 4.470 0.000 0.000 0.269 303 S C -0.845 173.759 174.600 0.005 0.000 1.161 303 S CA -1.108 57.095 58.200 0.005 0.000 0.817 303 S CB 2.118 65.319 63.200 0.002 0.000 1.131 303 S HN 0.027 nan 8.310 nan 0.000 0.467 304 K N 1.193 121.595 120.400 0.003 0.000 2.447 304 K HA 0.446 4.766 4.320 0.000 0.000 0.281 304 K C -0.340 176.262 176.600 0.003 0.000 1.031 304 K CA 0.490 56.779 56.287 0.004 0.000 1.019 304 K CB -0.095 32.406 32.500 0.002 0.000 0.918 304 K HN 0.877 nan 8.250 nan 0.000 0.476 305 S N 1.698 117.402 115.700 0.007 0.000 2.661 305 S HA 0.343 4.814 4.470 0.000 0.000 0.268 305 S C -1.044 173.566 174.600 0.017 0.000 1.162 305 S CA -1.135 57.070 58.200 0.007 0.000 0.817 305 S CB 1.545 64.748 63.200 0.004 0.000 1.141 305 S HN 0.437 nan 8.310 nan 0.000 0.477 306 T N 1.330 115.899 114.554 0.024 0.000 2.855 306 T HA 0.566 4.916 4.350 0.000 0.000 0.281 306 T C -0.477 174.264 174.700 0.068 0.000 1.007 306 T CA -0.532 61.594 62.100 0.043 0.000 1.009 306 T CB 1.429 70.326 68.868 0.049 0.000 0.983 306 T HN 0.616 nan 8.240 nan 0.000 0.455 307 V N 4.658 124.616 119.914 0.074 0.000 2.397 307 V HA 0.103 4.223 4.120 0.000 0.000 0.262 307 V C 0.782 176.948 176.094 0.121 0.000 1.047 307 V CA 0.022 62.378 62.300 0.093 0.000 1.003 307 V CB -0.584 31.286 31.823 0.079 0.000 1.037 307 V HN 0.894 nan 8.190 nan 0.000 0.480 308 F N 4.783 124.727 119.950 -0.010 0.000 2.219 308 F HA 0.479 5.006 4.527 0.000 0.000 0.294 308 F C 1.036 176.859 175.800 0.040 0.000 1.086 308 F CA 0.822 58.808 58.000 -0.023 0.000 1.330 308 F CB 0.307 39.225 39.000 -0.136 0.000 1.047 308 F HN 0.489 nan 8.300 nan 0.000 0.495 309 A N 0.240 123.059 122.820 -0.000 0.000 2.572 309 A HA 0.665 4.985 4.320 0.000 0.000 0.295 309 A C -1.672 176.101 177.584 0.315 0.000 1.072 309 A CA -0.495 51.575 52.037 0.055 0.000 0.691 309 A CB 1.247 20.217 19.000 -0.050 0.000 1.291 309 A HN 0.281 nan 8.150 nan 0.000 0.404 310 I N 0.266 121.094 120.570 0.431 0.000 2.775 310 I HA 0.457 4.627 4.170 0.000 0.000 0.295 310 I C -0.399 175.753 176.117 0.058 0.000 1.287 310 I CA -0.588 60.881 61.300 0.281 0.000 1.029 310 I CB 1.783 39.897 38.000 0.190 0.000 1.282 310 I HN 0.868 nan 8.210 nan 0.000 0.426 311 R N 3.639 123.891 120.500 -0.414 0.000 2.539 311 R HA 0.455 4.795 4.340 0.000 0.000 0.275 311 R C -0.272 175.973 176.300 -0.091 0.000 1.077 311 R CA -0.171 55.499 56.100 -0.715 0.000 1.097 311 R CB 1.149 30.793 30.300 -1.093 0.000 1.018 311 R HN 0.733 nan 8.270 nan 0.000 0.483 312 S N 1.206 116.842 115.700 -0.107 0.000 2.634 312 S HA 0.310 4.781 4.470 0.000 0.000 0.261 312 S C 0.113 174.752 174.600 0.066 0.000 1.271 312 S CA -0.458 57.747 58.200 0.008 0.000 0.985 312 S CB 1.226 64.429 63.200 0.004 0.000 0.968 312 S HN 0.762 nan 8.310 nan 0.000 0.568 316 V N 2.908 122.496 119.914 -0.543 0.000 2.914 316 V HA 0.739 4.860 4.120 0.000 0.000 0.314 316 V C -0.864 174.859 176.094 -0.618 0.000 1.084 316 V CA -0.836 61.208 62.300 -0.426 0.000 0.963 316 V CB 1.988 33.660 31.823 -0.251 0.000 1.025 316 V HN 0.743 nan 8.190 nan 0.000 0.432 317 Q N 1.304 120.901 119.800 -0.338 0.000 2.185 317 Q HA 0.511 4.851 4.340 0.000 0.000 0.225 317 Q C 0.525 176.440 176.000 -0.141 0.000 0.983 317 Q CA 0.126 55.798 55.803 -0.217 0.000 0.950 317 Q CB 1.465 30.150 28.738 -0.088 0.000 1.176 317 Q HN 1.188 nan 8.270 nan 0.000 0.510 318 G N 1.019 109.771 108.800 -0.080 0.000 2.491 318 G HA2 0.061 4.021 3.960 0.000 0.000 0.242 318 G HA3 0.061 4.021 3.960 0.000 0.000 0.242 318 G C 0.312 175.189 174.900 -0.038 0.000 1.266 318 G CA -0.187 44.882 45.100 -0.051 0.000 0.844 318 G HN 0.742 nan 8.290 nan 0.000 0.571 319 N N -0.651 118.030 118.700 -0.031 0.000 2.741 319 N HA -0.153 4.587 4.740 0.000 0.000 0.251 319 N C 0.096 175.598 175.510 -0.015 0.000 1.112 319 N CA 1.458 54.499 53.050 -0.016 0.000 0.750 319 N CB -0.681 37.804 38.487 -0.003 0.000 1.119 319 N HN 0.794 nan 8.380 nan 0.000 0.561 320 E N 0.736 120.911 120.200 -0.041 0.000 2.249 320 E HA 0.165 4.515 4.350 0.000 0.000 0.280 320 E C -0.172 176.405 176.600 -0.039 0.000 1.016 320 E CA -0.392 55.989 56.400 -0.032 0.000 0.830 320 E CB 0.901 30.557 29.700 -0.074 0.000 1.081 320 E HN 0.161 nan 8.360 nan 0.000 0.395 321 E N 1.366 121.597 120.200 0.052 0.000 2.344 321 E HA 0.011 4.361 4.350 0.000 0.000 0.270 321 E C 0.678 177.304 176.600 0.043 0.000 1.021 321 E CA -0.089 56.378 56.400 0.110 0.000 0.887 321 E CB 0.963 30.804 29.700 0.235 0.000 0.997 321 E HN 0.349 nan 8.360 nan 0.000 0.429 322 V N -0.277 119.536 119.914 -0.169 0.000 3.604 322 V HA 0.587 4.707 4.120 0.000 0.000 0.277 322 V C 0.211 176.103 176.094 -0.336 0.000 1.399 322 V CA 0.227 62.126 62.300 -0.669 0.000 1.034 322 V CB 0.437 31.387 31.823 -1.455 0.000 0.824 322 V HN 0.525 nan 8.190 nan 0.000 0.439 323 A N 0.831 123.707 122.820 0.092 0.000 2.566 323 A HA 0.788 5.108 4.320 0.000 0.000 0.297 323 A C -1.443 176.260 177.584 0.198 0.000 1.059 323 A CA -0.394 51.778 52.037 0.225 0.000 0.691 323 A CB 1.609 20.691 19.000 0.137 0.000 1.282 323 A HN 0.148 nan 8.150 nan 0.000 0.401 324 I N 3.093 123.763 120.570 0.167 0.000 2.355 324 I HA 0.397 4.567 4.170 0.000 0.000 0.288 324 I C -0.182 175.956 176.117 0.035 0.000 0.999 324 I CA -0.229 61.072 61.300 0.001 0.000 1.163 324 I CB 0.675 38.578 38.000 -0.162 0.000 1.316 324 I HN 0.560 nan 8.210 nan 0.000 0.454 325 L N 4.895 126.110 121.223 -0.014 0.000 2.358 325 L HA 0.922 5.262 4.340 0.000 0.000 0.268 325 L C 0.237 177.067 176.870 -0.068 0.000 1.032 325 L CA -0.698 54.144 54.840 0.002 0.000 0.805 325 L CB 1.790 43.856 42.059 0.012 0.000 1.253 325 L HN 0.715 nan 8.230 nan 0.000 0.452 326 A N 1.309 124.104 122.820 -0.042 0.000 2.594 326 A HA 0.808 5.128 4.320 0.000 0.000 0.295 326 A C -1.188 176.370 177.584 -0.044 0.000 1.071 326 A CA -0.692 51.291 52.037 -0.090 0.000 0.685 326 A CB 1.846 20.758 19.000 -0.146 0.000 1.285 326 A HN 0.745 nan 8.150 nan 0.000 0.405 327 R N 1.044 121.513 120.500 -0.052 0.000 2.854 327 R HA 0.680 5.020 4.340 0.000 0.000 0.271 327 R C -2.812 173.470 176.300 -0.030 0.000 0.994 327 R CA -1.968 54.115 56.100 -0.029 0.000 0.945 327 R CB 2.262 32.547 30.300 -0.025 0.000 1.194 327 R HN 0.557 nan 8.270 nan 0.000 0.476 328 P HA 0.098 nan 4.420 nan 0.000 0.274 328 P C -0.436 176.855 177.300 -0.016 0.000 1.231 328 P CA -0.263 62.828 63.100 -0.015 0.000 0.790 328 P CB 0.684 32.379 31.700 -0.008 0.000 0.951 329 L N 1.027 122.241 121.223 -0.015 0.000 2.483 329 L HA 0.196 4.537 4.340 0.000 0.000 0.276 329 L C 1.424 178.289 176.870 -0.007 0.000 1.213 329 L CA -0.320 54.513 54.840 -0.012 0.000 0.843 329 L CB -0.142 41.912 42.059 -0.010 0.000 1.107 329 L HN 0.465 nan 8.230 nan 0.000 0.487 330 A N 0.000 122.816 122.820 -0.006 0.000 2.254 330 A HA 0.000 4.320 4.320 0.000 0.000 0.244 330 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 330 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 330 A HN 0.000 nan 8.150 nan 0.000 0.486