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 1xs4_1_D DATA FIRST_RESID 2 DATA SEQUENCE RLCDRDIEAW LDEGRLSINP RPPVERINGA TVDVRLGNKF RTFRGHTAAF DATA SEQUENCE IDLSGPKDEV SAALDRVXSD EIVLDEGEAF YLHPGELALA VTLESVTLPA DATA SEQUENCE DLVGWLDGRS SLARLGLXVH VTAHRIDPGW SGCIVLAFYN SGKLPLALRP DATA SEQUENCE GXLIGALSFE PLSGPAVRPY NRREDAKYRN QQGAVASRID KD 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.283 176.300 -0.029 0.000 0.893 2 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 2 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 3 L N 2.247 123.435 121.223 -0.058 0.000 2.455 3 L HA 0.168 4.507 4.340 -0.001 0.000 0.272 3 L C 1.394 178.250 176.870 -0.023 0.000 1.174 3 L CA -0.444 54.341 54.840 -0.092 0.000 0.869 3 L CB 0.083 42.000 42.059 -0.238 0.000 1.130 3 L HN 0.738 nan 8.230 nan 0.000 0.474 4 C N 0.799 120.092 119.300 -0.011 0.000 2.563 4 C HA 0.171 4.630 4.460 -0.001 0.000 0.358 4 C C 1.718 176.719 174.990 0.018 0.000 1.336 4 C CA -0.325 58.699 59.018 0.010 0.000 2.454 4 C CB 0.685 28.434 27.740 0.015 0.000 2.448 4 C HN 0.944 nan 8.230 nan 0.000 0.670 5 D N 0.624 121.040 120.400 0.028 0.000 2.116 5 D HA -0.235 4.404 4.640 -0.001 0.000 0.193 5 D C 2.044 178.366 176.300 0.037 0.000 0.998 5 D CA 1.746 55.767 54.000 0.036 0.000 0.836 5 D CB -0.579 40.241 40.800 0.034 0.000 0.951 5 D HN 0.782 nan 8.370 nan 0.000 0.449 6 R N 0.299 120.821 120.500 0.037 0.000 2.091 6 R HA -0.149 4.190 4.340 -0.001 0.000 0.238 6 R C 1.437 177.776 176.300 0.064 0.000 1.136 6 R CA 1.785 57.912 56.100 0.045 0.000 0.959 6 R CB -0.085 30.240 30.300 0.042 0.000 0.856 6 R HN 0.136 nan 8.270 nan 0.000 0.437 7 D N 0.176 120.615 120.400 0.065 0.000 2.144 7 D HA -0.107 4.532 4.640 -0.001 0.000 0.200 7 D C 1.898 178.255 176.300 0.095 0.000 0.978 7 D CA 1.003 55.069 54.000 0.110 0.000 0.833 7 D CB -0.115 40.733 40.800 0.080 0.000 0.961 7 D HN 0.291 nan 8.370 nan 0.000 0.470 8 I N 1.411 121.978 120.570 -0.004 0.000 2.194 8 I HA -0.284 3.885 4.170 -0.001 0.000 0.246 8 I C 2.144 178.281 176.117 0.035 0.000 1.093 8 I CA 1.292 62.569 61.300 -0.039 0.000 1.355 8 I CB -0.315 37.682 38.000 -0.004 0.000 1.046 8 I HN 0.063 nan 8.210 nan 0.000 0.413 9 E N 1.132 121.365 120.200 0.054 0.000 2.106 9 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 9 E C 2.350 178.999 176.600 0.082 0.000 0.984 9 E CA 1.248 57.681 56.400 0.056 0.000 0.806 9 E CB -0.240 29.487 29.700 0.045 0.000 0.750 9 E HN 0.545 nan 8.360 nan 0.000 0.458 10 A N 1.137 124.031 122.820 0.124 0.000 1.877 10 A HA -0.164 4.155 4.320 -0.001 0.000 0.216 10 A C 1.713 179.393 177.584 0.159 0.000 1.186 10 A CA 1.128 53.244 52.037 0.132 0.000 0.620 10 A CB -0.914 18.186 19.000 0.165 0.000 0.822 10 A HN 0.304 nan 8.150 nan 0.000 0.443 11 W N 0.014 121.279 121.300 -0.058 0.000 2.388 11 W HA 0.004 4.663 4.660 -0.001 0.000 0.294 11 W C 2.045 178.511 176.519 -0.088 0.000 1.212 11 W CA 0.988 58.285 57.345 -0.080 0.000 1.271 11 W CB -0.670 28.718 29.460 -0.120 0.000 1.126 11 W HN 0.232 nan 8.180 nan 0.000 0.535 12 L N -0.410 120.888 121.223 0.125 0.000 2.093 12 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 12 L C 2.036 178.920 176.870 0.023 0.000 1.085 12 L CA 1.239 56.105 54.840 0.043 0.000 0.755 12 L CB -0.700 41.372 42.059 0.020 0.000 0.904 12 L HN -0.153 nan 8.230 nan 0.000 0.435 13 D N 0.133 120.549 120.400 0.026 0.000 2.144 13 D HA -0.152 4.487 4.640 -0.001 0.000 0.200 13 D C 1.767 178.058 176.300 -0.016 0.000 0.978 13 D CA 1.130 55.133 54.000 0.006 0.000 0.833 13 D CB 0.020 40.826 40.800 0.010 0.000 0.961 13 D HN 0.391 nan 8.370 nan 0.000 0.470 14 E N -0.395 119.785 120.200 -0.034 0.000 2.489 14 E HA 0.224 4.574 4.350 -0.001 0.000 0.193 14 E C 0.997 177.550 176.600 -0.078 0.000 1.057 14 E CA 0.180 56.536 56.400 -0.074 0.000 0.866 14 E CB 0.329 29.953 29.700 -0.127 0.000 0.916 14 E HN 0.207 nan 8.360 nan 0.000 0.500 15 G N 2.076 110.849 108.800 -0.046 0.000 2.225 15 G HA2 -0.382 3.577 3.960 -0.001 0.000 0.267 15 G HA3 -0.382 3.577 3.960 -0.001 0.000 0.267 15 G C 0.844 175.715 174.900 -0.049 0.000 1.024 15 G CA 0.721 45.798 45.100 -0.038 0.000 0.784 15 G HN 0.290 nan 8.290 nan 0.000 0.507 16 R N -0.924 119.534 120.500 -0.070 0.000 2.090 16 R HA 0.317 4.656 4.340 -0.001 0.000 0.228 16 R C 1.684 178.036 176.300 0.088 0.000 1.110 16 R CA 1.459 57.501 56.100 -0.097 0.000 0.973 16 R CB 0.033 30.091 30.300 -0.403 0.000 0.869 16 R HN 0.723 nan 8.270 nan 0.000 0.440 17 L N -3.205 118.091 121.223 0.122 0.000 2.250 17 L HA 0.664 5.003 4.340 -0.001 0.000 0.252 17 L C -1.072 175.803 176.870 0.007 0.000 1.054 17 L CA -0.829 54.046 54.840 0.058 0.000 0.856 17 L CB 2.480 44.524 42.059 -0.024 0.000 1.443 17 L HN -0.265 nan 8.230 nan 0.000 0.427 18 S N 0.621 116.317 115.700 -0.007 0.000 2.572 18 S HA 0.737 5.206 4.470 -0.001 0.000 0.274 18 S C -1.189 173.422 174.600 0.018 0.000 1.150 18 S CA -0.496 57.706 58.200 0.004 0.000 0.944 18 S CB 1.241 64.446 63.200 0.009 0.000 1.071 18 S HN 0.549 nan 8.310 nan 0.000 0.479 19 I N 4.244 124.827 120.570 0.021 0.000 2.468 19 I HA 0.424 4.593 4.170 -0.001 0.000 0.284 19 I C -1.209 174.929 176.117 0.034 0.000 1.038 19 I CA -0.767 60.561 61.300 0.046 0.000 1.083 19 I CB 1.923 39.962 38.000 0.065 0.000 1.223 19 I HN 0.404 nan 8.210 nan 0.000 0.443 20 N N 7.582 126.302 118.700 0.032 0.000 2.372 20 N HA 0.484 5.223 4.740 -0.001 0.000 0.285 20 N C -2.684 172.841 175.510 0.024 0.000 1.008 20 N CA -1.724 51.339 53.050 0.022 0.000 0.880 20 N CB 1.575 40.069 38.487 0.012 0.000 1.239 20 N HN 0.252 nan 8.380 nan 0.000 0.484 21 P HA 0.148 nan 4.420 nan 0.000 0.274 21 P C -0.328 176.988 177.300 0.026 0.000 1.231 21 P CA -0.442 62.670 63.100 0.020 0.000 0.790 21 P CB 1.229 32.940 31.700 0.018 0.000 0.951 22 R N 2.822 123.337 120.500 0.024 0.000 2.316 22 R HA 0.259 4.598 4.340 -0.001 0.000 0.314 22 R C -2.002 174.316 176.300 0.030 0.000 1.069 22 R CA -1.343 54.773 56.100 0.027 0.000 0.959 22 R CB -0.512 29.801 30.300 0.021 0.000 0.987 22 R HN 0.357 nan 8.270 nan 0.000 0.446 23 P HA 0.151 nan 4.420 nan 0.000 0.272 23 P C -2.446 174.874 177.300 0.033 0.000 1.223 23 P CA -1.022 62.100 63.100 0.036 0.000 0.784 23 P CB 0.344 32.071 31.700 0.046 0.000 0.923 24 P HA 0.056 nan 4.420 nan 0.000 0.279 24 P C 0.781 178.097 177.300 0.027 0.000 1.282 24 P CA -0.264 62.852 63.100 0.025 0.000 0.788 24 P CB 0.624 32.337 31.700 0.022 0.000 1.139 25 V N 0.055 119.983 119.914 0.025 0.000 2.594 25 V HA -0.204 3.915 4.120 -0.001 0.000 0.253 25 V C 2.144 178.253 176.094 0.025 0.000 1.069 25 V CA 1.937 64.253 62.300 0.025 0.000 1.082 25 V CB -1.357 30.479 31.823 0.022 0.000 0.680 25 V HN 0.523 nan 8.190 nan 0.000 0.469 26 E N -0.140 120.074 120.200 0.023 0.000 2.265 26 E HA -0.112 4.237 4.350 -0.001 0.000 0.196 26 E C 2.055 178.670 176.600 0.025 0.000 0.996 26 E CA 0.650 57.063 56.400 0.022 0.000 0.832 26 E CB -0.089 29.623 29.700 0.020 0.000 0.756 26 E HN 0.378 nan 8.360 nan 0.000 0.491 27 R N -0.082 120.436 120.500 0.030 0.000 2.362 27 R HA 0.288 4.627 4.340 -0.001 0.000 0.227 27 R C -0.073 176.252 176.300 0.042 0.000 0.905 27 R CA 0.057 56.178 56.100 0.034 0.000 1.067 27 R CB 0.561 30.882 30.300 0.036 0.000 1.078 27 R HN 0.185 nan 8.270 nan 0.000 0.516 28 I N 2.426 123.021 120.570 0.042 0.000 2.411 28 I HA 0.196 4.365 4.170 -0.001 0.000 0.284 28 I C -0.924 175.217 176.117 0.040 0.000 1.012 28 I CA -0.814 60.516 61.300 0.050 0.000 1.119 28 I CB 1.429 39.460 38.000 0.052 0.000 1.261 28 I HN 0.076 nan 8.210 nan 0.000 0.448 29 N N 3.724 122.447 118.700 0.039 0.000 2.859 29 N HA 0.699 5.439 4.740 -0.001 0.000 0.250 29 N C 0.106 175.632 175.510 0.027 0.000 1.341 29 N CA -0.242 52.826 53.050 0.030 0.000 0.881 29 N CB 1.414 39.915 38.487 0.024 0.000 1.516 29 N HN 0.643 nan 8.380 nan 0.000 0.503 30 G N 0.704 109.517 108.800 0.021 0.000 2.815 30 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.326 30 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.326 30 G C 0.445 175.356 174.900 0.018 0.000 1.191 30 G CA 1.445 46.555 45.100 0.016 0.000 0.965 30 G HN 1.805 nan 8.290 nan 0.000 0.564 31 A N 0.083 122.913 122.820 0.017 0.000 2.568 31 A HA 0.715 5.034 4.320 -0.001 0.000 0.287 31 A C 0.451 178.051 177.584 0.027 0.000 0.967 31 A CA 1.515 53.564 52.037 0.020 0.000 1.004 31 A CB 0.146 19.147 19.000 0.002 0.000 1.233 31 A HN 2.138 nan 8.150 nan 0.000 0.513 32 T N -3.073 111.503 114.554 0.037 0.000 2.868 32 T HA 0.651 5.000 4.350 -0.001 0.000 0.306 32 T C -1.048 173.696 174.700 0.073 0.000 1.224 32 T CA -0.677 61.443 62.100 0.034 0.000 1.012 32 T CB 1.755 70.623 68.868 0.000 0.000 1.221 32 T HN 0.296 nan 8.240 nan 0.000 0.499 33 V N 1.934 121.904 119.914 0.093 0.000 2.448 33 V HA 0.399 4.518 4.120 -0.001 0.000 0.295 33 V C -0.479 175.651 176.094 0.061 0.000 1.025 33 V CA -0.888 61.476 62.300 0.107 0.000 0.859 33 V CB 1.528 33.468 31.823 0.195 0.000 0.988 33 V HN 0.929 nan 8.190 nan 0.000 0.431 34 D N 3.281 123.711 120.400 0.051 0.000 2.389 34 D HA 0.357 4.996 4.640 -0.001 0.000 0.247 34 D C 0.079 176.406 176.300 0.045 0.000 1.128 34 D CA 0.265 54.290 54.000 0.040 0.000 0.884 34 D CB 1.945 42.767 40.800 0.037 0.000 1.194 34 D HN 0.491 nan 8.370 nan 0.000 0.441 35 V N 0.094 120.031 119.914 0.039 0.000 2.919 35 V HA 0.671 4.790 4.120 -0.001 0.000 0.316 35 V C 0.036 176.154 176.094 0.040 0.000 1.077 35 V CA -1.045 61.279 62.300 0.038 0.000 0.977 35 V CB 2.206 34.046 31.823 0.028 0.000 1.039 35 V HN 0.337 nan 8.190 nan 0.000 0.441 36 R N 1.183 121.705 120.500 0.037 0.000 2.828 36 R HA 0.653 4.992 4.340 -0.001 0.000 0.264 36 R C -1.077 175.246 176.300 0.039 0.000 1.022 36 R CA -1.044 55.080 56.100 0.041 0.000 1.021 36 R CB 1.838 32.159 30.300 0.036 0.000 1.163 36 R HN 0.708 nan 8.270 nan 0.000 0.494 37 L N 1.309 122.568 121.223 0.061 0.000 2.410 37 L HA 0.241 4.580 4.340 -0.001 0.000 0.273 37 L C 0.428 177.304 176.870 0.011 0.000 1.152 37 L CA 0.754 55.631 54.840 0.061 0.000 0.855 37 L CB 0.936 43.075 42.059 0.133 0.000 1.129 37 L HN 0.755 nan 8.230 nan 0.000 0.463 38 G N 2.775 111.533 108.800 -0.070 0.000 2.510 38 G HA2 0.191 4.150 3.960 -0.001 0.000 0.280 38 G HA3 0.191 4.150 3.960 -0.001 0.000 0.280 38 G C 0.228 175.065 174.900 -0.105 0.000 1.386 38 G CA 0.116 45.161 45.100 -0.091 0.000 1.047 38 G HN 0.873 nan 8.290 nan 0.000 0.527 39 N N -1.844 116.807 118.700 -0.082 0.000 2.214 39 N HA 0.146 4.885 4.740 -0.001 0.000 0.214 39 N C -0.070 175.462 175.510 0.037 0.000 1.132 39 N CA -0.154 52.918 53.050 0.037 0.000 0.856 39 N CB 0.583 39.121 38.487 0.085 0.000 1.020 39 N HN 0.293 nan 8.380 nan 0.000 0.509 40 K N 0.122 120.362 120.400 -0.266 0.000 2.324 40 K HA 0.475 4.794 4.320 -0.001 0.000 0.253 40 K C -1.445 174.846 176.600 -0.515 0.000 0.932 40 K CA -0.557 55.622 56.287 -0.181 0.000 0.799 40 K CB 1.535 33.962 32.500 -0.123 0.000 1.154 40 K HN -0.076 nan 8.250 nan 0.000 0.425 41 F N 0.433 120.347 119.950 -0.060 0.000 2.626 41 F HA 0.556 5.082 4.527 -0.001 0.000 0.311 41 F C -0.211 175.548 175.800 -0.067 0.000 1.088 41 F CA -0.900 57.018 58.000 -0.137 0.000 0.949 41 F CB 2.173 41.015 39.000 -0.264 0.000 1.322 41 F HN 0.152 nan 8.300 nan 0.000 0.461 42 R N 0.254 120.812 120.500 0.097 0.000 2.604 42 R HA 0.663 5.002 4.340 -0.001 0.000 0.281 42 R C -1.055 175.233 176.300 -0.020 0.000 1.020 42 R CA -0.718 55.388 56.100 0.009 0.000 0.899 42 R CB 2.659 32.888 30.300 -0.119 0.000 1.205 42 R HN 0.873 nan 8.270 nan 0.000 0.450 43 T N -1.169 113.370 114.554 -0.024 0.000 2.905 43 T HA 0.658 5.007 4.350 -0.001 0.000 0.283 43 T C -0.473 174.068 174.700 -0.265 0.000 1.031 43 T CA -0.627 61.480 62.100 0.011 0.000 1.002 43 T CB 0.976 69.989 68.868 0.241 0.000 1.200 43 T HN 0.208 nan 8.240 nan 0.000 0.560 44 F N -0.059 119.981 119.950 0.150 0.000 2.480 44 F HA 0.629 5.155 4.527 -0.002 0.000 0.329 44 F C 0.806 176.669 175.800 0.104 0.000 1.091 44 F CA -1.139 56.927 58.000 0.110 0.000 0.972 44 F CB 1.925 40.988 39.000 0.106 0.000 1.150 44 F HN 0.342 nan 8.300 nan 0.000 0.467 45 R N 1.063 121.692 120.500 0.215 0.000 2.505 45 R HA 0.287 4.626 4.340 -0.001 0.000 0.284 45 R C 1.100 177.414 176.300 0.022 0.000 1.324 45 R CA -0.288 55.885 56.100 0.121 0.000 1.432 45 R CB 0.852 31.152 30.300 -0.001 0.000 1.107 45 R HN 0.978 nan 8.270 nan 0.000 0.587 46 G N 1.337 110.215 108.800 0.130 0.000 2.534 46 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.217 46 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.217 46 G C 1.187 176.115 174.900 0.048 0.000 1.128 46 G CA 0.247 45.402 45.100 0.092 0.000 0.784 46 G HN 0.698 nan 8.290 nan 0.000 0.542 47 H N 0.669 119.786 119.070 0.078 0.000 2.545 47 H HA -0.050 4.505 4.556 -0.001 0.000 0.282 47 H C 1.751 177.112 175.328 0.055 0.000 1.020 47 H CA 1.551 57.635 56.048 0.060 0.000 1.243 47 H CB -0.625 29.167 29.762 0.050 0.000 1.377 47 H HN 0.377 nan 8.280 nan 0.000 0.581 48 T N -2.591 111.750 114.554 -0.354 0.000 3.086 48 T HA 0.612 4.961 4.350 -0.001 0.000 0.250 48 T C 0.704 175.362 174.700 -0.069 0.000 1.074 48 T CA 0.046 62.027 62.100 -0.198 0.000 0.988 48 T CB 0.245 68.957 68.868 -0.261 0.000 0.988 48 T HN 0.570 nan 8.240 nan 0.000 0.530 49 A N -0.307 122.494 122.820 -0.032 0.000 2.606 49 A HA 0.897 5.216 4.320 -0.001 0.000 0.293 49 A C 0.966 178.588 177.584 0.063 0.000 1.082 49 A CA -0.365 51.674 52.037 0.003 0.000 0.685 49 A CB 0.673 19.652 19.000 -0.035 0.000 1.284 49 A HN 0.267 nan 8.150 nan 0.000 0.408 50 A N 0.293 123.186 122.820 0.122 0.000 1.903 50 A HA 0.583 4.902 4.320 -0.001 0.000 0.213 50 A C 0.511 178.308 177.584 0.354 0.000 1.185 50 A CA 1.734 53.914 52.037 0.238 0.000 0.628 50 A CB -0.394 18.805 19.000 0.332 0.000 0.830 50 A HN 1.892 nan 8.150 nan 0.000 0.446 51 F N -3.987 115.972 119.950 0.016 0.000 2.877 51 F HA 0.708 5.234 4.527 -0.002 0.000 0.319 51 F C -1.462 174.351 175.800 0.021 0.000 1.174 51 F CA -1.545 56.464 58.000 0.015 0.000 0.903 51 F CB 0.902 39.909 39.000 0.011 0.000 1.357 51 F HN -0.161 nan 8.300 nan 0.000 0.472 52 I N 1.729 122.258 120.570 -0.069 0.000 2.418 52 I HA 0.233 4.402 4.170 -0.001 0.000 0.287 52 I C -1.176 174.909 176.117 -0.054 0.000 1.008 52 I CA -0.538 60.654 61.300 -0.180 0.000 1.104 52 I CB 1.534 39.515 38.000 -0.032 0.000 1.264 52 I HN 0.508 nan 8.210 nan 0.000 0.438 53 D N 7.089 127.379 120.400 -0.182 0.000 2.422 53 D HA 0.179 4.818 4.640 -0.001 0.000 0.227 53 D C 1.110 177.431 176.300 0.035 0.000 1.190 53 D CA 0.056 54.086 54.000 0.050 0.000 0.905 53 D CB 0.966 41.786 40.800 0.033 0.000 1.034 53 D HN 0.481 nan 8.370 nan 0.000 0.507 54 L N 2.039 123.303 121.223 0.068 0.000 2.127 54 L HA -0.147 4.192 4.340 -0.001 0.000 0.211 54 L C 1.673 178.567 176.870 0.040 0.000 1.089 54 L CA 0.935 55.804 54.840 0.049 0.000 0.757 54 L CB -0.160 41.933 42.059 0.056 0.000 0.899 54 L HN 0.260 nan 8.230 nan 0.000 0.434 55 S N -0.574 115.154 115.700 0.045 0.000 2.661 55 S HA 0.385 4.854 4.470 -0.001 0.000 0.245 55 S C 0.232 174.853 174.600 0.035 0.000 1.117 55 S CA -0.386 57.836 58.200 0.036 0.000 1.091 55 S CB -0.072 63.150 63.200 0.038 0.000 0.887 55 S HN 0.289 nan 8.310 nan 0.000 0.491 56 G N 1.626 110.444 108.800 0.031 0.000 2.705 56 G HA2 0.630 4.589 3.960 -0.001 0.000 0.299 56 G HA3 0.630 4.589 3.960 -0.001 0.000 0.299 56 G C -2.956 171.950 174.900 0.011 0.000 1.315 56 G CA -1.755 43.363 45.100 0.029 0.000 1.045 56 G HN 0.308 nan 8.290 nan 0.000 0.517 57 P HA 0.076 nan 4.420 nan 0.000 0.262 57 P C 0.730 178.025 177.300 -0.007 0.000 1.182 57 P CA -0.031 63.070 63.100 0.002 0.000 0.761 57 P CB 1.072 32.774 31.700 0.003 0.000 0.795 58 K N 3.566 123.962 120.400 -0.006 0.000 2.044 58 K HA -0.233 4.086 4.320 -0.001 0.000 0.210 58 K C 1.053 177.645 176.600 -0.014 0.000 1.049 58 K CA 1.884 58.165 56.287 -0.010 0.000 0.927 58 K CB -0.255 32.240 32.500 -0.009 0.000 0.713 58 K HN 0.409 nan 8.250 nan 0.000 0.443 59 D N 0.428 120.820 120.400 -0.013 0.000 2.116 59 D HA -0.224 4.415 4.640 -0.001 0.000 0.193 59 D C 1.903 178.190 176.300 -0.022 0.000 0.998 59 D CA 1.545 55.536 54.000 -0.014 0.000 0.836 59 D CB -0.156 40.638 40.800 -0.011 0.000 0.951 59 D HN 0.436 nan 8.370 nan 0.000 0.449 60 E N 0.374 120.557 120.200 -0.027 0.000 2.031 60 E HA -0.140 4.209 4.350 -0.001 0.000 0.193 60 E C 2.309 178.870 176.600 -0.065 0.000 0.994 60 E CA 0.740 57.113 56.400 -0.046 0.000 0.800 60 E CB 0.131 29.801 29.700 -0.051 0.000 0.752 60 E HN 0.000 nan 8.360 nan 0.000 0.447 61 V N 0.002 119.881 119.914 -0.059 0.000 2.515 61 V HA -0.206 3.913 4.120 -0.001 0.000 0.250 61 V C 2.277 178.349 176.094 -0.037 0.000 1.058 61 V CA 1.660 63.924 62.300 -0.061 0.000 1.064 61 V CB -0.314 31.486 31.823 -0.038 0.000 0.675 61 V HN 0.222 nan 8.190 nan 0.000 0.461 62 S N -0.276 115.409 115.700 -0.025 0.000 2.368 62 S HA -0.138 4.331 4.470 -0.001 0.000 0.224 62 S C 2.196 176.785 174.600 -0.018 0.000 1.029 62 S CA 1.467 59.658 58.200 -0.015 0.000 0.988 62 S CB -0.288 62.904 63.200 -0.013 0.000 0.838 62 S HN 0.643 nan 8.310 nan 0.000 0.462 63 A N 1.183 123.988 122.820 -0.026 0.000 1.898 63 A HA 0.191 4.510 4.320 -0.001 0.000 0.216 63 A C 2.332 179.897 177.584 -0.032 0.000 1.181 63 A CA 1.662 53.684 52.037 -0.025 0.000 0.620 63 A CB -1.110 17.874 19.000 -0.027 0.000 0.819 63 A HN 0.542 nan 8.150 nan 0.000 0.442 64 A N -0.173 122.617 122.820 -0.051 0.000 1.902 64 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 64 A C 2.173 179.740 177.584 -0.029 0.000 1.181 64 A CA 1.536 53.535 52.037 -0.062 0.000 0.623 64 A CB -0.637 18.291 19.000 -0.120 0.000 0.818 64 A HN 0.468 nan 8.150 nan 0.000 0.443 65 L N -0.515 120.700 121.223 -0.013 0.000 2.046 65 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 65 L C 2.020 178.897 176.870 0.010 0.000 1.077 65 L CA 1.453 56.303 54.840 0.018 0.000 0.747 65 L CB -0.609 41.467 42.059 0.028 0.000 0.896 65 L HN 0.303 nan 8.230 nan 0.000 0.432 66 D N -0.329 120.071 120.400 -0.001 0.000 2.178 66 D HA -0.134 4.505 4.640 -0.001 0.000 0.202 66 D C 2.354 178.649 176.300 -0.009 0.000 0.974 66 D CA 0.940 54.938 54.000 -0.004 0.000 0.841 66 D CB -0.014 40.784 40.800 -0.004 0.000 0.953 66 D HN 0.245 nan 8.370 nan 0.000 0.478 67 R N 0.405 120.896 120.500 -0.016 0.000 2.062 67 R HA -0.011 4.328 4.340 -0.001 0.000 0.229 67 R C 1.370 177.648 176.300 -0.035 0.000 1.128 67 R CA 0.450 56.532 56.100 -0.029 0.000 0.960 67 R CB -0.080 30.195 30.300 -0.041 0.000 0.855 67 R HN 0.156 nan 8.270 nan 0.000 0.432 71 D N 1.406 121.819 120.400 0.023 0.000 2.368 71 D HA 0.262 4.901 4.640 -0.001 0.000 0.240 71 D C 0.271 176.596 176.300 0.041 0.000 1.169 71 D CA 0.113 54.129 54.000 0.027 0.000 0.906 71 D CB 0.486 41.308 40.800 0.036 0.000 1.187 71 D HN 0.670 nan 8.370 nan 0.000 0.435 72 E N 0.559 120.782 120.200 0.039 0.000 2.376 72 E HA 0.113 4.462 4.350 -0.001 0.000 0.266 72 E C -0.429 176.228 176.600 0.096 0.000 1.009 72 E CA -0.152 56.282 56.400 0.057 0.000 0.902 72 E CB 0.416 30.138 29.700 0.036 0.000 0.972 72 E HN 0.289 nan 8.360 nan 0.000 0.439 73 I N 4.862 125.525 120.570 0.157 0.000 2.315 73 I HA 0.152 4.321 4.170 -0.001 0.000 0.291 73 I C -0.711 175.548 176.117 0.235 0.000 1.006 73 I CA -0.734 60.686 61.300 0.201 0.000 1.265 73 I CB 1.484 39.653 38.000 0.280 0.000 1.387 73 I HN 0.251 nan 8.210 nan 0.000 0.475 74 V N 7.594 127.610 119.914 0.171 0.000 2.357 74 V HA 0.362 4.481 4.120 -0.001 0.000 0.284 74 V C 0.107 176.293 176.094 0.153 0.000 1.018 74 V CA -0.629 61.767 62.300 0.161 0.000 0.841 74 V CB 1.430 33.312 31.823 0.098 0.000 0.991 74 V HN 0.478 nan 8.190 nan 0.000 0.437 75 L N 4.481 125.818 121.223 0.191 0.000 2.290 75 L HA 0.443 4.783 4.340 -0.001 0.000 0.284 75 L C 0.369 177.296 176.870 0.096 0.000 1.078 75 L CA -0.411 54.508 54.840 0.132 0.000 0.815 75 L CB 0.970 43.117 42.059 0.146 0.000 1.162 75 L HN 0.594 nan 8.230 nan 0.000 0.435 76 D N 1.982 122.421 120.400 0.066 0.000 2.325 76 D HA 0.002 4.641 4.640 -0.001 0.000 0.262 76 D C 0.313 176.640 176.300 0.045 0.000 1.263 76 D CA -0.278 53.752 54.000 0.051 0.000 1.020 76 D CB 0.486 41.310 40.800 0.040 0.000 1.117 76 D HN 0.500 nan 8.370 nan 0.000 0.545 77 E N -0.126 120.095 120.200 0.035 0.000 2.384 77 E HA 0.148 4.497 4.350 -0.001 0.000 0.266 77 E C 0.430 177.045 176.600 0.025 0.000 1.012 77 E CA 0.224 56.642 56.400 0.030 0.000 0.901 77 E CB 0.222 29.937 29.700 0.025 0.000 0.967 77 E HN 0.605 nan 8.360 nan 0.000 0.435 78 G N 3.583 112.396 108.800 0.021 0.000 2.258 78 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.274 78 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.274 78 G C 0.051 174.956 174.900 0.008 0.000 1.021 78 G CA 0.923 46.032 45.100 0.014 0.000 0.798 78 G HN 0.674 nan 8.290 nan 0.000 0.507 79 E N -0.304 119.899 120.200 0.006 0.000 2.214 79 E HA 0.738 5.087 4.350 -0.001 0.000 0.274 79 E C 0.276 176.835 176.600 -0.069 0.000 0.977 79 E CA -0.218 56.175 56.400 -0.011 0.000 0.827 79 E CB 1.246 30.952 29.700 0.010 0.000 1.130 79 E HN 0.619 nan 8.360 nan 0.000 0.394 80 A N 3.018 125.735 122.820 -0.172 0.000 2.356 80 A HA 0.534 4.853 4.320 -0.001 0.000 0.323 80 A C -1.544 175.748 177.584 -0.487 0.000 1.119 80 A CA -0.601 51.211 52.037 -0.375 0.000 0.790 80 A CB 0.702 19.320 19.000 -0.638 0.000 1.273 80 A HN 0.625 nan 8.150 nan 0.000 0.452 81 F N 1.591 121.150 119.950 -0.653 0.000 2.404 81 F HA 0.591 5.117 4.527 -0.001 0.000 0.354 81 F C -1.115 174.317 175.800 -0.612 0.000 1.122 81 F CA -0.354 57.248 58.000 -0.664 0.000 1.080 81 F CB 0.728 39.097 39.000 -1.052 0.000 1.131 81 F HN 0.514 nan 8.300 nan 0.000 0.471 82 Y N 7.196 127.149 120.300 -0.578 0.000 2.477 82 Y HA 0.346 4.896 4.550 -0.001 0.000 0.349 82 Y C -0.368 175.212 175.900 -0.532 0.000 0.977 82 Y CA -0.706 57.108 58.100 -0.476 0.000 1.214 82 Y CB 0.792 38.992 38.460 -0.433 0.000 1.124 82 Y HN 0.452 nan 8.280 nan 0.000 0.521 83 L N 5.817 126.948 121.223 -0.154 0.000 2.268 83 L HA 0.288 4.627 4.340 -0.001 0.000 0.289 83 L C -0.253 176.496 176.870 -0.201 0.000 1.064 83 L CA -0.130 54.695 54.840 -0.024 0.000 0.824 83 L CB -0.376 41.713 42.059 0.050 0.000 1.202 83 L HN 0.552 nan 8.230 nan 0.000 0.433 84 H N 4.974 124.048 119.070 0.007 0.000 2.505 84 H HA 0.313 4.868 4.556 -0.001 0.000 0.351 84 H C -2.187 173.094 175.328 -0.079 0.000 1.151 84 H CA -1.877 54.152 56.048 -0.032 0.000 1.339 84 H CB 0.740 30.484 29.762 -0.030 0.000 1.483 84 H HN 0.410 nan 8.280 nan 0.000 0.558 85 P HA -0.063 nan 4.420 nan 0.000 0.263 85 P C 0.836 178.083 177.300 -0.089 0.000 1.175 85 P CA 1.387 64.437 63.100 -0.083 0.000 0.761 85 P CB 0.255 31.937 31.700 -0.029 0.000 0.794 86 G N 1.147 109.788 108.800 -0.264 0.000 2.162 86 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.260 86 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.260 86 G C -0.071 174.860 174.900 0.052 0.000 0.976 86 G CA -0.199 44.856 45.100 -0.076 0.000 0.655 86 G HN 0.519 nan 8.290 nan 0.000 0.533 87 E N -0.372 119.803 120.200 -0.041 0.000 2.151 87 E HA 0.573 4.922 4.350 -0.001 0.000 0.275 87 E C -0.139 176.602 176.600 0.235 0.000 0.936 87 E CA -0.937 55.553 56.400 0.150 0.000 0.777 87 E CB 2.035 31.849 29.700 0.190 0.000 1.108 87 E HN 0.297 nan 8.360 nan 0.000 0.401 88 L N 2.239 123.668 121.223 0.344 0.000 2.312 88 L HA 0.625 4.964 4.340 -0.001 0.000 0.281 88 L C -0.823 176.377 176.870 0.550 0.000 1.070 88 L CA -0.157 54.927 54.840 0.407 0.000 0.805 88 L CB 1.051 43.219 42.059 0.182 0.000 1.174 88 L HN 0.574 nan 8.230 nan 0.000 0.434 89 A N 5.432 128.566 122.820 0.524 0.000 2.515 89 A HA 0.720 5.039 4.320 -0.001 0.000 0.298 89 A C -1.483 176.271 177.584 0.284 0.000 1.059 89 A CA -0.699 51.618 52.037 0.467 0.000 0.698 89 A CB 1.119 20.379 19.000 0.433 0.000 1.289 89 A HN 0.684 nan 8.150 nan 0.000 0.404 90 L N 1.019 122.314 121.223 0.120 0.000 2.325 90 L HA 0.798 5.137 4.340 -0.001 0.000 0.279 90 L C 0.566 177.340 176.870 -0.160 0.000 1.054 90 L CA -0.266 54.544 54.840 -0.049 0.000 0.804 90 L CB 1.566 43.576 42.059 -0.081 0.000 1.200 90 L HN 0.984 nan 8.230 nan 0.000 0.436 91 A N 2.401 125.012 122.820 -0.348 0.000 2.583 91 A HA 0.882 5.201 4.320 -0.001 0.000 0.299 91 A C -1.539 175.768 177.584 -0.462 0.000 1.258 91 A CA -0.520 51.188 52.037 -0.548 0.000 0.682 91 A CB 1.958 20.649 19.000 -0.515 0.000 1.332 91 A HN 0.402 nan 8.150 nan 0.000 0.485 92 V N -0.156 119.488 119.914 -0.451 0.000 3.087 92 V HA 0.661 4.780 4.120 -0.001 0.000 0.306 92 V C -0.085 175.881 176.094 -0.214 0.000 1.187 92 V CA 0.189 62.318 62.300 -0.286 0.000 0.999 92 V CB 2.393 34.085 31.823 -0.218 0.000 1.049 92 V HN 1.586 nan 8.190 nan 0.000 0.431 93 T N 2.649 117.123 114.554 -0.134 0.000 2.898 93 T HA 0.277 4.626 4.350 -0.001 0.000 0.301 93 T C 0.902 175.573 174.700 -0.049 0.000 1.049 93 T CA 0.083 62.141 62.100 -0.070 0.000 1.095 93 T CB 1.117 69.963 68.868 -0.036 0.000 0.976 93 T HN 0.687 nan 8.240 nan 0.000 0.539 94 L N 0.442 121.651 121.223 -0.023 0.000 2.056 94 L HA 0.175 4.514 4.340 -0.001 0.000 0.207 94 L C 0.837 177.710 176.870 0.006 0.000 1.078 94 L CA 1.629 56.463 54.840 -0.009 0.000 0.749 94 L CB -0.990 41.073 42.059 0.007 0.000 0.901 94 L HN 0.744 nan 8.230 nan 0.000 0.433 95 E N -0.104 120.107 120.200 0.019 0.000 2.338 95 E HA 0.181 4.530 4.350 -0.001 0.000 0.272 95 E C -0.098 176.530 176.600 0.048 0.000 1.029 95 E CA 0.126 56.548 56.400 0.035 0.000 0.872 95 E CB 0.799 30.529 29.700 0.050 0.000 1.015 95 E HN 0.132 nan 8.360 nan 0.000 0.417 96 S N 1.868 117.596 115.700 0.048 0.000 2.537 96 S HA 0.406 4.875 4.470 -0.001 0.000 0.275 96 S C -0.622 174.033 174.600 0.091 0.000 1.272 96 S CA -0.717 57.521 58.200 0.063 0.000 1.050 96 S CB 0.394 63.607 63.200 0.021 0.000 0.961 96 S HN 0.269 nan 8.310 nan 0.000 0.496 97 V N 4.206 124.214 119.914 0.156 0.000 2.680 97 V HA 0.573 4.692 4.120 -0.001 0.000 0.309 97 V C -0.226 175.975 176.094 0.179 0.000 1.052 97 V CA -0.647 61.767 62.300 0.189 0.000 0.908 97 V CB 2.268 34.251 31.823 0.266 0.000 1.001 97 V HN 0.919 nan 8.190 nan 0.000 0.431 98 T N 5.805 120.430 114.554 0.120 0.000 2.890 98 T HA 0.598 4.947 4.350 -0.001 0.000 0.295 98 T C -0.661 174.099 174.700 0.100 0.000 0.993 98 T CA -0.301 61.843 62.100 0.073 0.000 0.979 98 T CB 0.734 69.605 68.868 0.004 0.000 0.967 98 T HN 0.359 nan 8.240 nan 0.000 0.441 99 L N 5.676 126.985 121.223 0.144 0.000 2.325 99 L HA 0.583 4.922 4.340 -0.001 0.000 0.278 99 L C -1.948 174.992 176.870 0.117 0.000 1.023 99 L CA -2.382 52.541 54.840 0.138 0.000 0.811 99 L CB 1.675 43.833 42.059 0.164 0.000 1.249 99 L HN 0.342 nan 8.230 nan 0.000 0.431 100 P HA 0.135 nan 4.420 nan 0.000 0.289 100 P C 0.068 177.434 177.300 0.111 0.000 1.299 100 P CA -0.446 62.717 63.100 0.104 0.000 0.766 100 P CB 0.991 32.758 31.700 0.112 0.000 1.226 101 A N 0.200 123.073 122.820 0.089 0.000 2.119 101 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 101 A C 1.054 178.693 177.584 0.093 0.000 1.153 101 A CA 1.507 53.594 52.037 0.083 0.000 0.692 101 A CB -1.193 17.843 19.000 0.061 0.000 0.799 101 A HN 0.627 nan 8.150 nan 0.000 0.458 102 D N -1.509 118.963 120.400 0.121 0.000 2.463 102 D HA 0.381 5.020 4.640 -0.001 0.000 0.224 102 D C -0.291 176.115 176.300 0.177 0.000 1.174 102 D CA -0.220 53.864 54.000 0.141 0.000 0.829 102 D CB -0.011 40.877 40.800 0.147 0.000 0.993 102 D HN 0.192 nan 8.370 nan 0.000 0.497 103 L N 0.098 121.408 121.223 0.146 0.000 2.455 103 L HA 0.555 4.894 4.340 -0.001 0.000 0.264 103 L C -1.610 175.285 176.870 0.042 0.000 0.968 103 L CA -1.096 53.808 54.840 0.107 0.000 0.827 103 L CB 2.337 44.481 42.059 0.143 0.000 1.317 103 L HN -0.107 nan 8.230 nan 0.000 0.407 104 V N 3.808 123.714 119.914 -0.012 0.000 2.715 104 V HA 0.960 5.079 4.120 -0.001 0.000 0.310 104 V C 0.108 176.031 176.094 -0.285 0.000 1.054 104 V CA 0.166 62.352 62.300 -0.190 0.000 0.928 104 V CB 1.852 33.518 31.823 -0.263 0.000 1.007 104 V HN 0.896 nan 8.190 nan 0.000 0.437 105 G N 3.918 112.399 108.800 -0.533 0.000 2.454 105 G HA2 0.669 4.628 3.960 -0.001 0.000 0.329 105 G HA3 0.669 4.628 3.960 -0.001 0.000 0.329 105 G C -2.038 172.232 174.900 -1.049 0.000 1.177 105 G CA -0.645 44.092 45.100 -0.604 0.000 0.951 105 G HN 0.723 nan 8.290 nan 0.000 0.485 106 W N 0.425 121.428 121.300 -0.495 0.000 2.900 106 W HA 0.472 5.131 4.660 -0.002 0.000 0.336 106 W C -0.792 175.478 176.519 -0.414 0.000 1.064 106 W CA -0.816 56.218 57.345 -0.519 0.000 1.237 106 W CB 2.171 31.339 29.460 -0.487 0.000 1.391 106 W HN 0.434 nan 8.180 nan 0.000 0.468 107 L N 4.709 125.853 121.223 -0.132 0.000 2.265 107 L HA 0.480 4.819 4.340 -0.001 0.000 0.288 107 L C -0.358 176.607 176.870 0.158 0.000 1.058 107 L CA 0.322 55.139 54.840 -0.039 0.000 0.809 107 L CB 0.083 42.092 42.059 -0.084 0.000 1.179 107 L HN 0.283 nan 8.230 nan 0.000 0.429 108 D N 3.298 123.769 120.400 0.119 0.000 2.268 108 D HA 0.467 5.106 4.640 -0.001 0.000 0.249 108 D C 0.230 176.612 176.300 0.137 0.000 1.008 108 D CA -0.027 54.066 54.000 0.156 0.000 0.939 108 D CB 1.935 42.783 40.800 0.080 0.000 1.170 108 D HN 0.708 nan 8.370 nan 0.000 0.468 109 G N 0.462 109.341 108.800 0.132 0.000 2.735 109 G HA2 0.401 4.360 3.960 -0.001 0.000 0.192 109 G HA3 0.401 4.360 3.960 -0.001 0.000 0.192 109 G C -0.279 174.659 174.900 0.064 0.000 1.547 109 G CA -0.277 44.880 45.100 0.096 0.000 1.080 109 G HN 0.363 nan 8.290 nan 0.000 0.569 110 R N -1.322 119.206 120.500 0.048 0.000 2.673 110 R HA 0.396 4.735 4.340 -0.001 0.000 0.281 110 R C 0.691 177.002 176.300 0.019 0.000 0.991 110 R CA -0.482 55.636 56.100 0.032 0.000 0.896 110 R CB 1.920 32.238 30.300 0.031 0.000 1.201 110 R HN 0.462 nan 8.270 nan 0.000 0.457 111 S N 0.544 116.252 115.700 0.013 0.000 2.399 111 S HA -0.127 4.342 4.470 -0.001 0.000 0.231 111 S C 1.359 175.961 174.600 0.003 0.000 1.022 111 S CA 1.865 60.069 58.200 0.006 0.000 0.983 111 S CB 0.069 63.271 63.200 0.004 0.000 0.803 111 S HN 0.627 nan 8.310 nan 0.000 0.480 112 S N 1.077 116.780 115.700 0.004 0.000 2.402 112 S HA 0.095 4.565 4.470 -0.001 0.000 0.229 112 S C 1.641 176.239 174.600 -0.004 0.000 1.021 112 S CA 0.940 59.140 58.200 0.000 0.000 0.974 112 S CB -0.251 62.950 63.200 0.001 0.000 0.800 112 S HN 0.461 nan 8.310 nan 0.000 0.484 113 L N 0.679 121.901 121.223 -0.001 0.000 2.162 113 L HA 0.108 4.447 4.340 -0.001 0.000 0.205 113 L C 2.718 179.583 176.870 -0.008 0.000 1.086 113 L CA 0.795 55.629 54.840 -0.009 0.000 0.778 113 L CB -0.618 41.441 42.059 -0.000 0.000 0.928 113 L HN 0.274 nan 8.230 nan 0.000 0.446 114 A N 0.493 123.312 122.820 -0.001 0.000 1.940 114 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 114 A C 2.302 179.883 177.584 -0.005 0.000 1.176 114 A CA 1.462 53.498 52.037 -0.002 0.000 0.631 114 A CB -0.463 18.536 19.000 -0.002 0.000 0.814 114 A HN 0.333 nan 8.150 nan 0.000 0.446 115 R N -0.985 119.512 120.500 -0.006 0.000 2.307 115 R HA 0.185 4.524 4.340 -0.001 0.000 0.199 115 R C 0.619 176.912 176.300 -0.010 0.000 1.000 115 R CA 0.511 56.607 56.100 -0.007 0.000 1.023 115 R CB -0.145 30.152 30.300 -0.006 0.000 0.908 115 R HN 0.486 nan 8.270 nan 0.000 0.473 116 L N -1.305 119.909 121.223 -0.016 0.000 2.906 116 L HA 0.329 4.669 4.340 -0.001 0.000 0.255 116 L C 0.938 177.791 176.870 -0.029 0.000 1.166 116 L CA 0.045 54.870 54.840 -0.023 0.000 0.977 116 L CB 1.083 43.124 42.059 -0.031 0.000 1.313 116 L HN 0.310 nan 8.230 nan 0.000 0.549 117 G N 0.575 109.364 108.800 -0.018 0.000 2.176 117 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.253 117 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.253 117 G C -0.050 174.843 174.900 -0.012 0.000 0.979 117 G CA 0.247 45.340 45.100 -0.012 0.000 0.641 117 G HN 0.166 nan 8.290 nan 0.000 0.530 121 H N -1.666 117.421 119.070 0.029 0.000 3.017 121 H HA 0.850 5.405 4.556 -0.001 0.000 0.346 121 H C -1.700 173.623 175.328 -0.009 0.000 1.286 121 H CA -0.706 55.328 56.048 -0.024 0.000 1.120 121 H CB 2.008 31.755 29.762 -0.025 0.000 1.860 121 H HN 0.049 nan 8.280 nan 0.000 0.542 122 V N 2.780 122.782 119.914 0.147 0.000 2.315 122 V HA 0.209 4.328 4.120 -0.001 0.000 0.265 122 V C 0.191 176.359 176.094 0.124 0.000 1.019 122 V CA -0.062 62.266 62.300 0.046 0.000 0.824 122 V CB 0.264 32.091 31.823 0.007 0.000 1.072 122 V HN 1.308 nan 8.190 nan 0.000 0.448 123 T N 0.954 115.619 114.554 0.185 0.000 3.479 123 T HA -0.181 4.168 4.350 -0.001 0.000 0.396 123 T C 0.035 174.803 174.700 0.113 0.000 0.768 123 T CA 0.962 63.154 62.100 0.153 0.000 1.954 123 T CB -1.209 67.686 68.868 0.045 0.000 1.731 123 T HN 1.930 nan 8.240 nan 0.000 0.661 124 A N 1.712 124.604 122.820 0.121 0.000 2.604 124 A HA 0.680 4.999 4.320 -0.001 0.000 0.285 124 A C 0.088 177.585 177.584 -0.144 0.000 1.095 124 A CA -0.234 51.806 52.037 0.004 0.000 0.842 124 A CB 0.489 19.480 19.000 -0.015 0.000 1.385 124 A HN 1.263 nan 8.150 nan 0.000 0.404 125 H N 0.060 118.890 119.070 -0.399 0.000 3.182 125 H HA 0.441 4.996 4.556 -0.001 0.000 0.254 125 H C 0.312 175.459 175.328 -0.301 0.000 1.197 125 H CA -0.395 55.349 56.048 -0.507 0.000 1.061 125 H CB 0.291 29.500 29.762 -0.922 0.000 1.722 125 H HN 0.466 nan 8.280 nan 0.000 0.662 126 R N 1.946 122.180 120.500 -0.442 0.000 2.254 126 R HA 0.267 4.606 4.340 -0.001 0.000 0.318 126 R C -0.855 174.981 176.300 -0.774 0.000 1.031 126 R CA -0.712 54.867 56.100 -0.868 0.000 0.905 126 R CB 0.640 30.500 30.300 -0.733 0.000 1.050 126 R HN 0.252 nan 8.270 nan 0.000 0.456 127 I N 4.458 124.512 120.570 -0.860 0.000 2.328 127 I HA 0.209 4.378 4.170 -0.001 0.000 0.287 127 I C -0.002 175.773 176.117 -0.571 0.000 1.012 127 I CA -0.649 60.190 61.300 -0.768 0.000 1.195 127 I CB 1.066 38.686 38.000 -0.633 0.000 1.350 127 I HN 0.525 nan 8.210 nan 0.000 0.464 128 D N 8.271 128.389 120.400 -0.470 0.000 2.339 128 D HA 0.208 4.848 4.640 -0.001 0.000 0.245 128 D C -2.158 174.129 176.300 -0.022 0.000 1.115 128 D CA -0.876 52.984 54.000 -0.233 0.000 0.917 128 D CB 0.979 41.682 40.800 -0.162 0.000 1.192 128 D HN 0.267 nan 8.370 nan 0.000 0.428 129 P HA 0.014 nan 4.420 nan 0.000 0.265 129 P C 0.776 178.172 177.300 0.159 0.000 1.193 129 P CA 0.301 63.452 63.100 0.085 0.000 0.765 129 P CB 0.634 32.376 31.700 0.070 0.000 0.823 130 G N 1.995 110.891 108.800 0.160 0.000 2.179 130 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.260 130 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.260 130 G C 0.086 175.116 174.900 0.217 0.000 0.977 130 G CA -0.191 45.008 45.100 0.166 0.000 0.641 130 G HN 0.651 nan 8.290 nan 0.000 0.533 131 W N 1.280 122.610 121.300 0.051 0.000 2.231 131 W HA 0.517 5.176 4.660 -0.002 0.000 0.341 131 W C -0.158 176.375 176.519 0.024 0.000 1.298 131 W CA 0.950 58.292 57.345 -0.005 0.000 1.266 131 W CB 0.949 30.312 29.460 -0.162 0.000 1.172 131 W HN 0.379 nan 8.180 nan 0.000 0.568 132 S N 3.746 118.814 115.700 -1.053 0.000 2.689 132 S HA 0.651 5.120 4.470 -0.001 0.000 0.274 132 S C -0.469 173.568 174.600 -0.938 0.000 1.176 132 S CA 0.295 58.054 58.200 -0.734 0.000 1.014 132 S CB 0.469 63.469 63.200 -0.333 0.000 1.071 132 S HN 1.108 nan 8.310 nan 0.000 0.478 133 G N 2.067 110.539 108.800 -0.547 0.000 2.352 133 G HA2 0.236 4.195 3.960 -0.001 0.000 0.302 133 G HA3 0.236 4.195 3.960 -0.001 0.000 0.302 133 G C -0.805 174.197 174.900 0.170 0.000 1.370 133 G CA -0.489 44.473 45.100 -0.230 0.000 0.918 133 G HN 0.871 nan 8.290 nan 0.000 0.610 134 C N -0.023 119.358 119.300 0.135 0.000 2.652 134 C HA 0.504 4.963 4.460 -0.001 0.000 0.412 134 C C 1.100 176.231 174.990 0.234 0.000 1.294 134 C CA 0.004 59.109 59.018 0.145 0.000 2.127 134 C CB -0.673 27.096 27.740 0.048 0.000 2.691 134 C HN 0.478 nan 8.230 nan 0.000 0.615 135 I N 2.885 123.514 120.570 0.099 0.000 2.315 135 I HA 0.196 4.365 4.170 -0.001 0.000 0.291 135 I C 0.032 176.075 176.117 -0.123 0.000 1.006 135 I CA -0.105 61.171 61.300 -0.040 0.000 1.265 135 I CB 0.815 38.733 38.000 -0.137 0.000 1.387 135 I HN 0.320 nan 8.210 nan 0.000 0.475 136 V N 7.923 127.736 119.914 -0.168 0.000 2.508 136 V HA 0.151 4.270 4.120 -0.001 0.000 0.281 136 V C 0.303 176.230 176.094 -0.278 0.000 1.041 136 V CA -0.112 62.057 62.300 -0.219 0.000 1.016 136 V CB 0.914 32.604 31.823 -0.221 0.000 0.984 136 V HN 0.444 nan 8.190 nan 0.000 0.478 137 L N 4.848 125.856 121.223 -0.359 0.000 2.309 137 L HA 0.719 5.058 4.340 -0.001 0.000 0.282 137 L C 0.356 176.949 176.870 -0.462 0.000 1.036 137 L CA -0.404 54.149 54.840 -0.479 0.000 0.806 137 L CB 1.497 43.066 42.059 -0.817 0.000 1.220 137 L HN 0.668 nan 8.230 nan 0.000 0.429 138 A N 4.178 126.824 122.820 -0.291 0.000 2.322 138 A HA 0.601 4.920 4.320 -0.001 0.000 0.327 138 A C -0.786 176.793 177.584 -0.008 0.000 1.394 138 A CA -0.306 51.668 52.037 -0.106 0.000 0.921 138 A CB -0.125 18.873 19.000 -0.003 0.000 1.153 138 A HN 0.575 nan 8.150 nan 0.000 0.523 139 F N 1.527 121.540 119.950 0.105 0.000 2.394 139 F HA 0.487 5.013 4.527 -0.002 0.000 0.340 139 F C -0.138 175.784 175.800 0.203 0.000 1.105 139 F CA -0.418 57.652 58.000 0.116 0.000 1.124 139 F CB 1.319 40.376 39.000 0.095 0.000 1.145 139 F HN 0.624 nan 8.300 nan 0.000 0.505 140 Y N 3.510 123.964 120.300 0.257 0.000 2.433 140 Y HA 0.298 4.847 4.550 -0.002 0.000 0.337 140 Y C -1.112 174.841 175.900 0.088 0.000 1.026 140 Y CA -1.231 56.956 58.100 0.146 0.000 1.037 140 Y CB 1.208 39.717 38.460 0.082 0.000 1.245 140 Y HN 0.495 nan 8.280 nan 0.000 0.443 141 N N 2.879 121.263 118.700 -0.526 0.000 2.500 141 N HA 0.114 4.853 4.740 -0.001 0.000 0.236 141 N C 0.020 175.188 175.510 -0.569 0.000 1.022 141 N CA 0.316 53.135 53.050 -0.386 0.000 0.935 141 N CB 1.177 39.513 38.487 -0.253 0.000 1.147 141 N HN 0.678 nan 8.380 nan 0.000 0.512 142 S N 0.988 116.557 115.700 -0.218 0.000 2.575 142 S HA 0.243 4.712 4.470 -0.001 0.000 0.215 142 S C 1.001 175.592 174.600 -0.016 0.000 0.966 142 S CA -0.267 57.924 58.200 -0.015 0.000 0.911 142 S CB 0.037 63.347 63.200 0.184 0.000 0.780 142 S HN 0.422 nan 8.310 nan 0.000 0.514 143 G N 1.118 109.885 108.800 -0.055 0.000 2.531 143 G HA2 0.419 4.379 3.960 -0.001 0.000 0.281 143 G HA3 0.419 4.379 3.960 -0.001 0.000 0.281 143 G C 0.330 175.212 174.900 -0.031 0.000 1.382 143 G CA -0.758 44.322 45.100 -0.032 0.000 1.045 143 G HN 0.277 nan 8.290 nan 0.000 0.533 144 K N -1.347 119.040 120.400 -0.020 0.000 2.354 144 K HA 0.252 4.571 4.320 -0.001 0.000 0.194 144 K C -0.126 176.468 176.600 -0.010 0.000 1.038 144 K CA 0.062 56.342 56.287 -0.012 0.000 1.052 144 K CB 0.258 32.755 32.500 -0.006 0.000 0.861 144 K HN 0.096 nan 8.250 nan 0.000 0.535 145 L N 1.620 122.832 121.223 -0.019 0.000 2.346 145 L HA 0.356 4.695 4.340 -0.001 0.000 0.274 145 L C -2.548 174.302 176.870 -0.034 0.000 1.007 145 L CA -2.351 52.479 54.840 -0.017 0.000 0.818 145 L CB 1.534 43.582 42.059 -0.018 0.000 1.284 145 L HN -0.202 nan 8.230 nan 0.000 0.424 146 P HA 0.176 nan 4.420 nan 0.000 0.269 146 P C -1.213 176.030 177.300 -0.096 0.000 1.209 146 P CA 0.065 63.096 63.100 -0.116 0.000 0.776 146 P CB 0.424 32.034 31.700 -0.151 0.000 0.876 147 L N 1.633 122.781 121.223 -0.126 0.000 2.356 147 L HA 0.612 4.951 4.340 -0.001 0.000 0.277 147 L C 0.216 177.018 176.870 -0.112 0.000 0.996 147 L CA -1.131 53.650 54.840 -0.098 0.000 0.822 147 L CB 1.904 43.890 42.059 -0.121 0.000 1.256 147 L HN 0.307 nan 8.230 nan 0.000 0.413 148 A N 5.328 128.091 122.820 -0.095 0.000 2.362 148 A HA 0.642 4.961 4.320 -0.001 0.000 0.276 148 A C -0.397 177.072 177.584 -0.191 0.000 1.153 148 A CA -0.239 51.660 52.037 -0.230 0.000 0.813 148 A CB 0.091 18.968 19.000 -0.204 0.000 1.081 148 A HN 0.667 nan 8.150 nan 0.000 0.507 149 L N 3.614 124.717 121.223 -0.199 0.000 2.296 149 L HA 0.529 4.868 4.340 -0.001 0.000 0.286 149 L C 0.212 177.051 176.870 -0.052 0.000 1.023 149 L CA -0.334 54.449 54.840 -0.094 0.000 0.812 149 L CB 1.301 43.334 42.059 -0.044 0.000 1.223 149 L HN 0.751 nan 8.230 nan 0.000 0.421 150 R N 3.093 123.592 120.500 -0.001 0.000 2.494 150 R HA 0.476 4.815 4.340 -0.001 0.000 0.305 150 R C -2.507 173.849 176.300 0.094 0.000 0.959 150 R CA -1.984 54.133 56.100 0.028 0.000 0.864 150 R CB 1.571 31.866 30.300 -0.008 0.000 1.159 150 R HN 0.308 nan 8.270 nan 0.000 0.446 151 P HA 0.017 nan 4.420 nan 0.000 0.261 151 P C 0.137 177.479 177.300 0.070 0.000 1.173 151 P CA 0.972 64.143 63.100 0.118 0.000 0.760 151 P CB 0.580 32.349 31.700 0.116 0.000 0.783 155 I N 0.793 121.407 120.570 0.072 0.000 4.471 155 I HA 0.617 4.786 4.170 -0.001 0.000 0.326 155 I C 0.761 176.944 176.117 0.109 0.000 1.300 155 I CA 0.662 62.029 61.300 0.112 0.000 1.237 155 I CB 1.257 39.364 38.000 0.178 0.000 1.195 155 I HN 0.620 nan 8.210 nan 0.000 0.427 156 G N 0.010 108.854 108.800 0.074 0.000 2.494 156 G HA2 0.739 4.698 3.960 -0.001 0.000 0.308 156 G HA3 0.739 4.698 3.960 -0.001 0.000 0.308 156 G C -1.897 173.026 174.900 0.038 0.000 1.263 156 G CA -0.044 45.094 45.100 0.063 0.000 0.840 156 G HN 0.354 nan 8.290 nan 0.000 0.479 157 A N -0.957 121.877 122.820 0.024 0.000 2.572 157 A HA 0.820 5.139 4.320 -0.001 0.000 0.295 157 A C -1.455 176.096 177.584 -0.055 0.000 1.072 157 A CA -0.498 51.538 52.037 -0.002 0.000 0.691 157 A CB 1.387 20.390 19.000 0.004 0.000 1.291 157 A HN 0.900 nan 8.150 nan 0.000 0.404 158 L N 1.666 122.820 121.223 -0.116 0.000 2.346 158 L HA 0.705 5.044 4.340 -0.001 0.000 0.276 158 L C 0.346 176.935 176.870 -0.469 0.000 1.006 158 L CA -0.560 54.080 54.840 -0.333 0.000 0.817 158 L CB 2.275 44.086 42.059 -0.413 0.000 1.272 158 L HN 0.897 nan 8.230 nan 0.000 0.421 159 S N 0.963 116.325 115.700 -0.565 0.000 2.638 159 S HA 0.829 5.298 4.470 -0.001 0.000 0.302 159 S C -0.979 173.193 174.600 -0.713 0.000 1.096 159 S CA -0.718 57.213 58.200 -0.449 0.000 0.953 159 S CB 1.868 64.986 63.200 -0.137 0.000 1.107 159 S HN 0.289 nan 8.310 nan 0.000 0.503 160 F N -0.033 119.899 119.950 -0.029 0.000 2.569 160 F HA 0.594 5.120 4.527 -0.001 0.000 0.312 160 F C 0.034 175.776 175.800 -0.097 0.000 1.109 160 F CA -0.558 57.386 58.000 -0.094 0.000 0.919 160 F CB 2.218 41.089 39.000 -0.215 0.000 1.211 160 F HN 0.740 nan 8.300 nan 0.000 0.446 161 E N 4.118 124.388 120.200 0.116 0.000 2.255 161 E HA 0.419 4.768 4.350 -0.001 0.000 0.256 161 E C -2.753 173.869 176.600 0.036 0.000 0.887 161 E CA -2.544 53.907 56.400 0.085 0.000 0.782 161 E CB 1.876 31.709 29.700 0.222 0.000 1.214 161 E HN 0.156 nan 8.360 nan 0.000 0.417 162 P HA -0.018 nan 4.420 nan 0.000 0.266 162 P C -0.601 176.751 177.300 0.087 0.000 1.195 162 P CA 0.339 63.472 63.100 0.056 0.000 0.768 162 P CB 0.514 32.270 31.700 0.093 0.000 0.838 163 L N 1.468 122.754 121.223 0.104 0.000 2.416 163 L HA 0.214 4.554 4.340 -0.001 0.000 0.262 163 L C 1.850 178.772 176.870 0.087 0.000 1.093 163 L CA -0.254 54.641 54.840 0.091 0.000 0.801 163 L CB 0.637 42.746 42.059 0.084 0.000 1.191 163 L HN 0.400 nan 8.230 nan 0.000 0.459 164 S N -0.783 114.960 115.700 0.071 0.000 2.447 164 S HA 0.075 4.544 4.470 -0.001 0.000 0.233 164 S C 0.652 175.287 174.600 0.059 0.000 1.006 164 S CA 0.452 58.689 58.200 0.061 0.000 0.957 164 S CB -0.185 63.046 63.200 0.050 0.000 0.773 164 S HN 0.878 nan 8.310 nan 0.000 0.507 165 G N 0.597 109.434 108.800 0.061 0.000 2.606 165 G HA2 0.563 4.522 3.960 -0.001 0.000 0.300 165 G HA3 0.563 4.522 3.960 -0.001 0.000 0.300 165 G C -3.539 171.399 174.900 0.062 0.000 1.360 165 G CA -1.272 43.862 45.100 0.057 0.000 0.783 165 G HN 0.075 nan 8.290 nan 0.000 0.484 166 P HA 0.449 nan 4.420 nan 0.000 0.276 166 P C 0.037 177.366 177.300 0.049 0.000 1.230 166 P CA 0.009 63.142 63.100 0.055 0.000 0.776 166 P CB 1.145 32.869 31.700 0.041 0.000 0.888 167 A N 3.356 126.209 122.820 0.055 0.000 2.477 167 A HA 0.128 4.447 4.320 -0.001 0.000 0.246 167 A C 1.463 179.072 177.584 0.041 0.000 1.078 167 A CA -0.233 51.834 52.037 0.050 0.000 0.770 167 A CB -0.212 18.823 19.000 0.059 0.000 1.011 167 A HN 0.412 nan 8.150 nan 0.000 0.494 168 V N 2.801 122.735 119.914 0.034 0.000 2.719 168 V HA -0.038 4.081 4.120 -0.001 0.000 0.252 168 V C 1.441 177.549 176.094 0.023 0.000 1.065 168 V CA 1.606 63.921 62.300 0.025 0.000 1.086 168 V CB -0.688 31.147 31.823 0.021 0.000 0.700 168 V HN 0.781 nan 8.190 nan 0.000 0.467 169 R N 0.676 121.194 120.500 0.030 0.000 2.868 169 R HA 0.288 4.627 4.340 -0.001 0.000 0.289 169 R C -2.479 173.851 176.300 0.050 0.000 1.443 169 R CA -1.322 54.794 56.100 0.028 0.000 1.651 169 R CB 0.854 31.168 30.300 0.022 0.000 1.242 169 R HN 0.372 nan 8.270 nan 0.000 0.621 170 P HA -0.069 nan 4.420 nan 0.000 0.274 170 P C 0.201 177.577 177.300 0.128 0.000 1.260 170 P CA -0.290 62.873 63.100 0.104 0.000 0.793 170 P CB 0.780 32.534 31.700 0.089 0.000 1.048 171 Y N 1.374 121.713 120.300 0.065 0.000 2.224 171 Y HA -0.221 4.328 4.550 -0.002 0.000 0.289 171 Y C 2.238 178.164 175.900 0.044 0.000 1.146 171 Y CA 2.317 60.470 58.100 0.088 0.000 1.182 171 Y CB -0.546 38.028 38.460 0.190 0.000 0.983 171 Y HN 0.382 nan 8.280 nan 0.000 0.524 172 N N -0.286 118.473 118.700 0.099 0.000 2.453 172 N HA -0.144 4.595 4.740 -0.001 0.000 0.183 172 N C 1.408 176.884 175.510 -0.056 0.000 1.041 172 N CA 1.085 54.133 53.050 -0.004 0.000 0.900 172 N CB -0.338 38.153 38.487 0.006 0.000 0.961 172 N HN 0.321 nan 8.380 nan 0.000 0.443 173 R N -0.103 120.367 120.500 -0.050 0.000 2.437 173 R HA 0.205 4.544 4.340 -0.001 0.000 0.257 173 R C 0.056 176.309 176.300 -0.077 0.000 0.927 173 R CA -0.292 55.776 56.100 -0.053 0.000 1.078 173 R CB 0.649 30.935 30.300 -0.024 0.000 1.161 173 R HN 0.182 nan 8.270 nan 0.000 0.529 174 R N 1.936 122.361 120.500 -0.124 0.000 2.265 174 R HA 0.007 4.346 4.340 -0.001 0.000 0.314 174 R C 1.231 177.434 176.300 -0.161 0.000 1.053 174 R CA 0.077 56.097 56.100 -0.133 0.000 0.931 174 R CB 0.849 31.062 30.300 -0.145 0.000 1.024 174 R HN 0.226 nan 8.270 nan 0.000 0.457 175 E N 2.638 122.773 120.200 -0.109 0.000 2.216 175 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 175 E C 0.089 176.623 176.600 -0.109 0.000 0.988 175 E CA 1.103 57.443 56.400 -0.099 0.000 0.834 175 E CB 0.159 29.819 29.700 -0.067 0.000 0.772 175 E HN 0.660 nan 8.360 nan 0.000 0.479 176 D N 1.225 121.561 120.400 -0.107 0.000 2.368 176 D HA 0.163 4.802 4.640 -0.001 0.000 0.218 176 D C 0.156 176.375 176.300 -0.135 0.000 1.112 176 D CA -0.184 53.756 54.000 -0.100 0.000 0.834 176 D CB 0.140 40.903 40.800 -0.063 0.000 0.953 176 D HN 0.264 nan 8.370 nan 0.000 0.505 177 A N 0.712 123.397 122.820 -0.225 0.000 2.511 177 A HA 0.165 4.484 4.320 -0.001 0.000 0.242 177 A C 1.109 178.549 177.584 -0.241 0.000 1.069 177 A CA -0.175 51.657 52.037 -0.342 0.000 0.763 177 A CB 0.507 18.955 19.000 -0.921 0.000 1.001 177 A HN 0.116 nan 8.150 nan 0.000 0.498 178 K N 0.635 120.918 120.400 -0.194 0.000 2.284 178 K HA 0.095 4.414 4.320 -0.001 0.000 0.198 178 K C -0.383 175.938 176.600 -0.465 0.000 1.048 178 K CA 1.080 57.093 56.287 -0.455 0.000 0.987 178 K CB 0.178 32.153 32.500 -0.875 0.000 0.800 178 K HN 0.809 nan 8.250 nan 0.000 0.486 179 Y N 0.595 121.091 120.300 0.326 0.000 2.713 179 Y HA 0.282 4.831 4.550 -0.002 0.000 0.269 179 Y C -0.288 175.790 175.900 0.297 0.000 1.106 179 Y CA -0.870 57.447 58.100 0.362 0.000 1.174 179 Y CB 0.502 39.253 38.460 0.485 0.000 1.186 179 Y HN -0.258 nan 8.280 nan 0.000 0.555 180 R N 0.996 121.628 120.500 0.220 0.000 2.641 180 R HA 0.075 4.414 4.340 -0.001 0.000 0.269 180 R C 0.360 176.622 176.300 -0.063 0.000 1.074 180 R CA -0.268 55.817 56.100 -0.025 0.000 1.133 180 R CB 0.137 30.398 30.300 -0.065 0.000 1.029 180 R HN 0.235 nan 8.270 nan 0.000 0.488 181 N N 1.548 120.160 118.700 -0.145 0.000 2.727 181 N HA -0.201 4.538 4.740 -0.001 0.000 0.251 181 N C -1.224 174.269 175.510 -0.029 0.000 1.040 181 N CA 0.828 53.826 53.050 -0.087 0.000 0.712 181 N CB -0.530 37.923 38.487 -0.057 0.000 0.912 181 N HN 0.653 nan 8.380 nan 0.000 0.545 182 Q N 0.224 120.009 119.800 -0.024 0.000 2.372 182 Q HA 0.308 4.647 4.340 -0.001 0.000 0.259 182 Q C 0.699 176.720 176.000 0.036 0.000 0.993 182 Q CA -0.400 55.445 55.803 0.071 0.000 0.854 182 Q CB 1.102 29.965 28.738 0.209 0.000 1.231 182 Q HN 0.446 nan 8.270 nan 0.000 0.462 183 Q N 2.702 122.516 119.800 0.024 0.000 2.390 183 Q HA 0.283 4.622 4.340 -0.001 0.000 0.216 183 Q C 0.264 176.259 176.000 -0.008 0.000 0.916 183 Q CA 0.929 56.734 55.803 0.002 0.000 0.911 183 Q CB 0.663 29.399 28.738 -0.003 0.000 1.035 183 Q HN 0.790 nan 8.270 nan 0.000 0.541 184 G N -0.510 108.284 108.800 -0.009 0.000 3.257 184 G HA2 0.561 4.520 3.960 -0.001 0.000 0.205 184 G HA3 0.561 4.520 3.960 -0.001 0.000 0.205 184 G C -1.197 173.666 174.900 -0.063 0.000 1.234 184 G CA -0.316 44.759 45.100 -0.041 0.000 0.918 184 G HN 0.178 nan 8.290 nan 0.000 0.602 185 A N 0.353 123.117 122.820 -0.093 0.000 3.037 185 A HA 0.518 4.837 4.320 -0.001 0.000 0.272 185 A C 0.213 177.758 177.584 -0.065 0.000 1.723 185 A CA -0.206 51.759 52.037 -0.119 0.000 1.413 185 A CB -0.903 18.002 19.000 -0.158 0.000 1.112 185 A HN 0.513 nan 8.150 nan 0.000 0.606 186 V N 1.883 121.778 119.914 -0.032 0.000 2.572 186 V HA 0.313 4.432 4.120 -0.001 0.000 0.291 186 V C 1.151 177.260 176.094 0.024 0.000 1.039 186 V CA 0.287 62.604 62.300 0.029 0.000 1.055 186 V CB 0.611 32.500 31.823 0.111 0.000 0.969 186 V HN 0.872 nan 8.190 nan 0.000 0.482 187 A N 4.286 127.133 122.820 0.046 0.000 2.296 187 A HA 0.475 4.794 4.320 -0.001 0.000 0.264 187 A C 0.720 178.390 177.584 0.143 0.000 1.097 187 A CA -0.063 52.005 52.037 0.051 0.000 0.811 187 A CB 0.336 19.350 19.000 0.023 0.000 1.072 187 A HN 0.861 nan 8.150 nan 0.000 0.495 188 S N -0.942 114.848 115.700 0.149 0.000 2.537 188 S HA 0.129 4.598 4.470 -0.001 0.000 0.286 188 S C 0.702 175.421 174.600 0.198 0.000 1.299 188 S CA -0.042 58.283 58.200 0.208 0.000 1.067 188 S CB -0.114 63.188 63.200 0.170 0.000 0.864 188 S HN 0.531 nan 8.310 nan 0.000 0.494 189 R N 3.718 124.365 120.500 0.244 0.000 2.696 189 R HA 0.234 4.573 4.340 -0.001 0.000 0.355 189 R C 1.106 177.434 176.300 0.046 0.000 1.138 189 R CA -0.295 55.853 56.100 0.081 0.000 1.059 189 R CB -0.127 30.133 30.300 -0.066 0.000 1.380 189 R HN 0.632 nan 8.270 nan 0.000 0.578 190 I N 2.598 123.223 120.570 0.092 0.000 2.502 190 I HA -0.306 3.863 4.170 -0.001 0.000 0.258 190 I C 1.608 177.743 176.117 0.030 0.000 1.172 190 I CA 1.634 62.974 61.300 0.066 0.000 1.430 190 I CB -0.088 37.958 38.000 0.077 0.000 1.086 190 I HN 0.273 nan 8.210 nan 0.000 0.440 191 D N 0.232 120.642 120.400 0.017 0.000 2.263 191 D HA -0.248 4.391 4.640 -0.001 0.000 0.208 191 D C 1.638 177.932 176.300 -0.009 0.000 0.971 191 D CA 1.158 55.159 54.000 0.002 0.000 0.867 191 D CB -0.658 40.140 40.800 -0.003 0.000 0.929 191 D HN 0.401 nan 8.370 nan 0.000 0.492 192 K N 0.257 120.644 120.400 -0.021 0.000 2.525 192 K HA 0.006 4.325 4.320 -0.001 0.000 0.192 192 K C 0.243 176.827 176.600 -0.028 0.000 1.029 192 K CA -0.079 56.186 56.287 -0.037 0.000 1.029 192 K CB 0.176 32.635 32.500 -0.070 0.000 0.814 192 K HN 0.142 nan 8.250 nan 0.000 0.503 193 D N 0.000 120.393 120.400 -0.011 0.000 6.856 193 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 193 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 193 D CB 0.000 40.808 40.800 0.014 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683