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 3nm5_1_B DATA FIRST_RESID 2 DATA SEQUENCE QKIGILGAMR EEITPILELF GVDFEEIPLG GNVFHKGVYH NKEIIVAYSK DATA SEQUENCE IGKVHSTLTT TSMILAFGVQ KVLFSGVAGS LVKDLKINDL LVATQLVQHD DATA SEQUENCE VDLSAFDHPL GFIPESAIFI ETSGSLNALA KKIANEQHIA LKEGVIASGD DATA SEQUENCE QFVHSKERKE FLVSEFKASA VEMEGASVAF VCQKFGVPCC VLRSISDNAD DATA SEQUENCE EKAGMSFDEF LEKSAHTSAK FLKSMVDEL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.017 176.000 0.028 0.000 1.003 2 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 2 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 3 K N 0.951 121.369 120.400 0.029 0.000 2.358 3 K HA 0.638 4.957 4.320 -0.001 0.000 0.260 3 K C -1.109 175.509 176.600 0.031 0.000 0.956 3 K CA -0.335 55.970 56.287 0.029 0.000 0.834 3 K CB 1.599 34.119 32.500 0.034 0.000 1.102 3 K HN 0.399 nan 8.250 nan 0.000 0.431 4 I N 1.867 122.451 120.570 0.023 0.000 2.406 4 I HA 0.313 4.483 4.170 -0.001 0.000 0.290 4 I C 0.393 176.520 176.117 0.017 0.000 0.999 4 I CA -0.843 60.474 61.300 0.028 0.000 1.124 4 I CB 2.046 40.066 38.000 0.033 0.000 1.289 4 I HN 0.648 nan 8.210 nan 0.000 0.441 5 G N 7.038 115.859 108.800 0.035 0.000 2.356 5 G HA2 0.744 4.703 3.960 -0.001 0.000 0.298 5 G HA3 0.744 4.703 3.960 -0.001 0.000 0.298 5 G C -0.690 174.239 174.900 0.049 0.000 1.145 5 G CA -0.364 44.756 45.100 0.034 0.000 0.850 5 G HN 0.510 nan 8.290 nan 0.000 0.487 6 I N 1.605 122.193 120.570 0.031 0.000 2.499 6 I HA 0.360 4.530 4.170 -0.001 0.000 0.288 6 I C -1.127 174.975 176.117 -0.024 0.000 1.048 6 I CA -0.721 60.592 61.300 0.022 0.000 1.062 6 I CB 2.188 40.210 38.000 0.037 0.000 1.238 6 I HN 0.220 nan 8.210 nan 0.000 0.426 7 L N 5.043 126.220 121.223 -0.077 0.000 2.401 7 L HA 0.926 5.265 4.340 -0.001 0.000 0.266 7 L C -0.189 176.349 176.870 -0.552 0.000 0.991 7 L CA 0.060 54.807 54.840 -0.154 0.000 0.818 7 L CB 2.120 44.218 42.059 0.064 0.000 1.321 7 L HN 0.662 nan 8.230 nan 0.000 0.413 8 G N 1.190 109.724 108.800 -0.443 0.000 2.730 8 G HA2 0.624 4.583 3.960 -0.001 0.000 0.289 8 G HA3 0.624 4.583 3.960 -0.001 0.000 0.289 8 G C -0.240 174.570 174.900 -0.150 0.000 1.341 8 G CA -0.027 44.712 45.100 -0.602 0.000 0.932 8 G HN 0.833 nan 8.290 nan 0.000 0.481 9 A N -0.683 122.165 122.820 0.047 0.000 2.044 9 A HA 0.525 4.845 4.320 -0.001 0.000 0.213 9 A C 1.030 178.726 177.584 0.186 0.000 1.169 9 A CA 0.715 52.899 52.037 0.244 0.000 0.724 9 A CB -0.097 19.113 19.000 0.350 0.000 0.840 9 A HN 0.514 nan 8.150 nan 0.000 0.463 10 M N -2.234 117.371 119.600 0.009 0.000 2.644 10 M HA 0.379 4.859 4.480 -0.001 0.000 0.304 10 M C 0.912 176.821 176.300 -0.651 0.000 1.215 10 M CA -0.691 54.453 55.300 -0.259 0.000 0.871 10 M CB 2.073 34.614 32.600 -0.097 0.000 1.740 10 M HN 0.247 nan 8.290 nan 0.000 0.464 11 R N 0.872 120.670 120.500 -1.170 0.000 2.091 11 R HA -0.177 4.163 4.340 -0.001 0.000 0.238 11 R C 1.151 177.209 176.300 -0.404 0.000 1.136 11 R CA 2.230 57.780 56.100 -0.917 0.000 0.959 11 R CB 0.100 29.985 30.300 -0.693 0.000 0.856 11 R HN 0.695 nan 8.270 nan 0.000 0.437 12 E N 0.290 120.315 120.200 -0.291 0.000 2.267 12 E HA -0.180 4.170 4.350 -0.001 0.000 0.197 12 E C 1.518 178.009 176.600 -0.180 0.000 0.998 12 E CA 1.514 57.808 56.400 -0.176 0.000 0.830 12 E CB 0.071 29.699 29.700 -0.120 0.000 0.751 12 E HN 0.533 nan 8.360 nan 0.000 0.491 13 E N -0.502 119.580 120.200 -0.198 0.000 2.318 13 E HA 0.009 4.358 4.350 -0.001 0.000 0.193 13 E C 1.835 178.303 176.600 -0.220 0.000 0.998 13 E CA 0.679 56.968 56.400 -0.184 0.000 0.859 13 E CB 0.144 29.754 29.700 -0.149 0.000 0.812 13 E HN 0.474 nan 8.360 nan 0.000 0.492 14 I N -2.187 118.249 120.570 -0.224 0.000 4.035 14 I HA 0.075 4.245 4.170 -0.001 0.000 0.321 14 I C 2.265 178.229 176.117 -0.256 0.000 1.289 14 I CA 0.365 61.531 61.300 -0.222 0.000 1.236 14 I CB -0.098 37.795 38.000 -0.177 0.000 1.076 14 I HN -0.116 nan 8.210 nan 0.000 0.418 15 T N 0.112 114.519 114.554 -0.244 0.000 2.720 15 T HA 0.012 4.361 4.350 -0.001 0.000 0.268 15 T C -0.268 174.295 174.700 -0.228 0.000 1.037 15 T CA 1.524 63.492 62.100 -0.219 0.000 1.144 15 T CB -2.131 66.643 68.868 -0.157 0.000 0.864 15 T HN 0.267 nan 8.240 nan 0.000 0.444 16 P HA 0.111 nan 4.420 nan 0.000 0.217 16 P C 1.618 178.756 177.300 -0.270 0.000 1.150 16 P CA 0.770 63.634 63.100 -0.394 0.000 0.832 16 P CB -0.233 31.004 31.700 -0.773 0.000 0.787 17 I N -1.291 119.129 120.570 -0.250 0.000 2.202 17 I HA -0.206 3.963 4.170 -0.001 0.000 0.242 17 I C 2.317 178.379 176.117 -0.093 0.000 1.091 17 I CA 1.234 62.417 61.300 -0.195 0.000 1.368 17 I CB -0.663 37.262 38.000 -0.125 0.000 1.058 17 I HN -0.129 nan 8.210 nan 0.000 0.410 18 L N 0.362 121.489 121.223 -0.159 0.000 2.042 18 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 18 L C 2.510 179.418 176.870 0.064 0.000 1.076 18 L CA 1.593 56.341 54.840 -0.152 0.000 0.749 18 L CB -0.669 41.143 42.059 -0.412 0.000 0.893 18 L HN 0.282 nan 8.230 nan 0.000 0.432 19 E N 0.122 120.306 120.200 -0.026 0.000 2.072 19 E HA -0.193 4.156 4.350 -0.001 0.000 0.191 19 E C 2.375 178.977 176.600 0.004 0.000 0.985 19 E CA 0.925 57.332 56.400 0.011 0.000 0.801 19 E CB -0.140 29.549 29.700 -0.017 0.000 0.750 19 E HN 0.439 nan 8.360 nan 0.000 0.452 20 L N 0.013 121.177 121.223 -0.099 0.000 2.012 20 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 20 L C 2.319 179.074 176.870 -0.191 0.000 1.073 20 L CA 1.173 55.894 54.840 -0.197 0.000 0.748 20 L CB -0.365 41.470 42.059 -0.374 0.000 0.891 20 L HN 0.103 nan 8.230 nan 0.000 0.431 21 F N 0.037 119.961 119.950 -0.044 0.000 2.186 21 F HA -0.001 4.525 4.527 -0.001 0.000 0.299 21 F C 2.059 177.904 175.800 0.077 0.000 1.090 21 F CA 1.073 59.012 58.000 -0.102 0.000 1.307 21 F CB -1.004 37.926 39.000 -0.118 0.000 1.019 21 F HN 0.214 nan 8.300 nan 0.000 0.489 22 G N 0.509 109.479 108.800 0.285 0.000 2.203 22 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.263 22 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.263 22 G C 0.295 175.279 174.900 0.139 0.000 1.012 22 G CA 0.371 45.587 45.100 0.194 0.000 0.749 22 G HN 0.583 nan 8.290 nan 0.000 0.512 23 V N -3.722 116.238 119.914 0.078 0.000 3.336 23 V HA 0.799 4.918 4.120 -0.001 0.000 0.314 23 V C 0.225 176.189 176.094 -0.218 0.000 1.088 23 V CA -1.289 60.931 62.300 -0.134 0.000 1.033 23 V CB 1.490 33.145 31.823 -0.281 0.000 1.181 23 V HN 0.033 nan 8.190 nan 0.000 0.449 24 D N 1.057 121.324 120.400 -0.221 0.000 2.308 24 D HA 0.442 5.082 4.640 -0.001 0.000 0.251 24 D C -0.837 175.303 176.300 -0.268 0.000 1.127 24 D CA 0.618 54.547 54.000 -0.118 0.000 0.876 24 D CB 0.794 41.560 40.800 -0.056 0.000 1.176 24 D HN 0.478 nan 8.370 nan 0.000 0.446 25 F N 0.730 120.716 119.950 0.060 0.000 2.469 25 F HA 0.198 4.724 4.527 -0.001 0.000 0.332 25 F C 1.024 176.869 175.800 0.074 0.000 1.103 25 F CA -0.931 57.116 58.000 0.078 0.000 0.979 25 F CB 1.471 40.553 39.000 0.137 0.000 1.137 25 F HN 0.145 nan 8.300 nan 0.000 0.463 26 E N 2.867 123.202 120.200 0.224 0.000 2.200 26 E HA 0.176 4.525 4.350 -0.001 0.000 0.283 26 E C -0.986 175.686 176.600 0.119 0.000 1.015 26 E CA -0.459 56.026 56.400 0.142 0.000 0.819 26 E CB 0.719 30.478 29.700 0.098 0.000 1.081 26 E HN 0.624 nan 8.360 nan 0.000 0.397 27 E N 4.665 124.892 120.200 0.046 0.000 2.200 27 E HA 0.308 4.657 4.350 -0.001 0.000 0.283 27 E C -0.468 176.126 176.600 -0.011 0.000 1.015 27 E CA -0.281 56.068 56.400 -0.086 0.000 0.819 27 E CB 1.267 30.885 29.700 -0.136 0.000 1.081 27 E HN 0.458 nan 8.360 nan 0.000 0.397 28 I N 5.480 126.068 120.570 0.031 0.000 2.448 28 I HA 0.246 4.415 4.170 -0.001 0.000 0.281 28 I C -2.313 173.931 176.117 0.211 0.000 1.027 28 I CA -2.390 59.001 61.300 0.151 0.000 1.111 28 I CB 1.776 39.951 38.000 0.291 0.000 1.236 28 I HN 0.229 nan 8.210 nan 0.000 0.452 29 P HA 0.367 nan 4.420 nan 0.000 0.280 29 P C -1.094 176.325 177.300 0.199 0.000 1.244 29 P CA -0.429 62.744 63.100 0.123 0.000 0.784 29 P CB 2.078 33.807 31.700 0.047 0.000 0.913 30 L N 2.158 123.545 121.223 0.273 0.000 2.641 30 L HA 0.500 4.839 4.340 -0.001 0.000 0.261 30 L C 0.496 177.524 176.870 0.264 0.000 0.926 30 L CA 0.647 55.644 54.840 0.261 0.000 0.917 30 L CB 1.312 43.547 42.059 0.293 0.000 1.361 30 L HN 0.663 nan 8.230 nan 0.000 0.417 31 G N 2.978 111.867 108.800 0.148 0.000 2.249 31 G HA2 0.102 4.062 3.960 -0.001 0.000 0.273 31 G HA3 0.102 4.062 3.960 -0.001 0.000 0.273 31 G C 1.165 176.120 174.900 0.091 0.000 1.036 31 G CA 1.035 46.209 45.100 0.124 0.000 0.824 31 G HN 2.361 nan 8.290 nan 0.000 0.504 32 G N -1.963 106.869 108.800 0.053 0.000 2.176 32 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.253 32 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.253 32 G C 0.108 174.957 174.900 -0.086 0.000 0.979 32 G CA 0.719 45.821 45.100 0.002 0.000 0.641 32 G HN 1.181 nan 8.290 nan 0.000 0.530 33 N N -1.259 117.376 118.700 -0.108 0.000 2.404 33 N HA 0.640 5.379 4.740 -0.001 0.000 0.297 33 N C -0.647 174.659 175.510 -0.340 0.000 1.163 33 N CA -0.682 52.152 53.050 -0.360 0.000 0.864 33 N CB 2.491 40.599 38.487 -0.631 0.000 1.247 33 N HN 0.047 nan 8.380 nan 0.000 0.510 34 V N 2.245 121.867 119.914 -0.487 0.000 2.357 34 V HA 0.396 4.516 4.120 -0.001 0.000 0.284 34 V C -0.975 174.781 176.094 -0.564 0.000 1.018 34 V CA -0.518 61.555 62.300 -0.378 0.000 0.841 34 V CB 0.046 31.672 31.823 -0.327 0.000 0.991 34 V HN 0.515 nan 8.190 nan 0.000 0.437 35 F N 3.533 123.327 119.950 -0.260 0.000 2.408 35 F HA 0.479 5.005 4.527 -0.001 0.000 0.344 35 F C 0.852 176.447 175.800 -0.342 0.000 1.112 35 F CA -0.454 57.358 58.000 -0.313 0.000 1.096 35 F CB 0.917 39.604 39.000 -0.521 0.000 1.129 35 F HN 0.452 nan 8.300 nan 0.000 0.486 36 H N 3.048 122.095 119.070 -0.038 0.000 2.641 36 H HA 0.209 4.764 4.556 -0.001 0.000 0.295 36 H C -0.423 175.005 175.328 0.166 0.000 1.070 36 H CA -0.618 55.432 56.048 0.003 0.000 1.257 36 H CB 1.450 31.042 29.762 -0.284 0.000 1.393 36 H HN 0.511 nan 8.280 nan 0.000 0.464 37 K N 2.895 123.481 120.400 0.311 0.000 2.213 37 K HA 0.492 4.812 4.320 -0.001 0.000 0.270 37 K C -0.397 176.340 176.600 0.228 0.000 1.002 37 K CA -0.644 55.783 56.287 0.235 0.000 0.868 37 K CB 1.140 33.732 32.500 0.154 0.000 1.093 37 K HN 0.771 nan 8.250 nan 0.000 0.454 38 G N 1.484 110.338 108.800 0.090 0.000 2.694 38 G HA2 0.514 4.473 3.960 -0.001 0.000 0.290 38 G HA3 0.514 4.473 3.960 -0.001 0.000 0.290 38 G C -1.628 173.162 174.900 -0.184 0.000 1.386 38 G CA -0.590 44.350 45.100 -0.266 0.000 0.872 38 G HN 0.412 nan 8.290 nan 0.000 0.475 39 V N 0.521 120.310 119.914 -0.208 0.000 2.459 39 V HA 0.572 4.692 4.120 -0.001 0.000 0.295 39 V C -1.354 174.682 176.094 -0.097 0.000 1.029 39 V CA -0.634 61.596 62.300 -0.117 0.000 0.874 39 V CB 1.339 33.106 31.823 -0.093 0.000 0.985 39 V HN 0.711 nan 8.190 nan 0.000 0.438 40 Y N 3.707 123.888 120.300 -0.198 0.000 2.317 40 Y HA 0.464 5.013 4.550 -0.001 0.000 0.325 40 Y C 0.225 176.088 175.900 -0.062 0.000 1.066 40 Y CA -0.776 57.209 58.100 -0.190 0.000 1.203 40 Y CB 0.668 39.019 38.460 -0.183 0.000 1.127 40 Y HN 0.917 nan 8.280 nan 0.000 0.451 41 H N 5.208 124.057 119.070 -0.368 0.000 2.506 41 H HA -0.256 4.300 4.556 -0.001 0.000 0.323 41 H C 0.488 175.744 175.328 -0.120 0.000 1.076 41 H CA 1.109 56.984 56.048 -0.289 0.000 1.108 41 H CB -0.899 28.612 29.762 -0.418 0.000 1.569 41 H HN 0.842 nan 8.280 nan 0.000 0.399 42 N N -1.005 117.690 118.700 -0.008 0.000 2.741 42 N HA -0.200 4.539 4.740 -0.001 0.000 0.251 42 N C -0.495 175.032 175.510 0.028 0.000 1.112 42 N CA 1.555 54.609 53.050 0.008 0.000 0.750 42 N CB -0.310 38.185 38.487 0.013 0.000 1.119 42 N HN 0.600 nan 8.380 nan 0.000 0.561 43 K N 1.052 121.480 120.400 0.048 0.000 2.292 43 K HA 0.291 4.611 4.320 -0.001 0.000 0.257 43 K C -0.124 176.490 176.600 0.023 0.000 0.940 43 K CA -0.430 55.889 56.287 0.055 0.000 0.811 43 K CB 2.107 34.671 32.500 0.106 0.000 1.120 43 K HN 0.089 nan 8.250 nan 0.000 0.428 44 E N 4.739 124.944 120.200 0.010 0.000 2.194 44 E HA 0.174 4.524 4.350 -0.001 0.000 0.284 44 E C -0.733 175.856 176.600 -0.019 0.000 1.035 44 E CA -0.541 55.856 56.400 -0.005 0.000 0.836 44 E CB 0.500 30.208 29.700 0.013 0.000 1.070 44 E HN 0.487 nan 8.360 nan 0.000 0.401 45 I N 2.318 122.856 120.570 -0.053 0.000 2.441 45 I HA 0.472 4.641 4.170 -0.001 0.000 0.295 45 I C -0.734 175.383 176.117 -0.000 0.000 0.994 45 I CA -1.034 60.218 61.300 -0.081 0.000 1.144 45 I CB 1.403 39.230 38.000 -0.287 0.000 1.314 45 I HN 0.295 nan 8.210 nan 0.000 0.445 46 I N 6.768 127.323 120.570 -0.025 0.000 2.382 46 I HA 0.457 4.626 4.170 -0.001 0.000 0.286 46 I C -0.303 175.797 176.117 -0.030 0.000 1.002 46 I CA -0.703 60.564 61.300 -0.055 0.000 1.135 46 I CB 1.584 39.467 38.000 -0.196 0.000 1.288 46 I HN 0.403 nan 8.210 nan 0.000 0.448 47 V N 5.152 125.057 119.914 -0.014 0.000 2.540 47 V HA 0.922 5.042 4.120 -0.001 0.000 0.302 47 V C 0.118 176.192 176.094 -0.035 0.000 1.035 47 V CA -0.478 61.787 62.300 -0.058 0.000 0.873 47 V CB 1.800 33.509 31.823 -0.190 0.000 0.992 47 V HN 0.920 nan 8.190 nan 0.000 0.428 48 A N 3.890 126.658 122.820 -0.087 0.000 2.606 48 A HA 0.874 5.193 4.320 -0.001 0.000 0.293 48 A C -1.495 176.016 177.584 -0.123 0.000 1.082 48 A CA -0.661 51.260 52.037 -0.194 0.000 0.685 48 A CB 1.711 20.368 19.000 -0.572 0.000 1.284 48 A HN 1.207 nan 8.150 nan 0.000 0.408 49 Y N 0.191 120.369 120.300 -0.203 0.000 2.387 49 Y HA 0.593 5.142 4.550 -0.001 0.000 0.336 49 Y C 1.000 176.803 175.900 -0.163 0.000 1.067 49 Y CA -0.121 57.879 58.100 -0.167 0.000 1.114 49 Y CB 1.649 40.023 38.460 -0.144 0.000 1.208 49 Y HN 0.622 nan 8.280 nan 0.000 0.458 50 S N 1.299 117.002 115.700 0.005 0.000 2.470 50 S HA 0.200 4.670 4.470 -0.001 0.000 0.225 50 S C -0.147 174.356 174.600 -0.161 0.000 1.006 50 S CA 0.424 58.589 58.200 -0.059 0.000 0.934 50 S CB -0.481 62.792 63.200 0.121 0.000 0.778 50 S HN 0.796 nan 8.310 nan 0.000 0.517 51 K N -0.453 119.949 120.400 0.002 0.000 6.247 51 K HA -0.087 4.233 4.320 -0.001 0.000 0.784 51 K C -1.049 175.571 176.600 0.032 0.000 2.569 51 K CA 0.400 56.611 56.287 -0.127 0.000 1.719 51 K CB -1.009 31.000 32.500 -0.818 0.000 2.440 51 K HN 0.318 nan 8.250 nan 0.000 0.270 52 I N 1.408 122.070 120.570 0.154 0.000 2.575 52 I HA 0.363 4.533 4.170 -0.001 0.000 0.285 52 I C 1.122 177.425 176.117 0.310 0.000 1.085 52 I CA 1.409 62.850 61.300 0.235 0.000 1.403 52 I CB 0.728 38.832 38.000 0.175 0.000 1.409 52 I HN 0.844 nan 8.210 nan 0.000 0.557 53 G N 5.083 114.005 108.800 0.203 0.000 2.592 53 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.684 53 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.684 53 G C 0.090 175.044 174.900 0.090 0.000 1.291 53 G CA -0.519 44.655 45.100 0.123 0.000 0.891 53 G HN 0.607 nan 8.290 nan 0.000 0.544 54 K N -0.594 119.815 120.400 0.014 0.000 2.031 54 K HA 0.076 4.395 4.320 -0.001 0.000 0.205 54 K C 2.660 179.259 176.600 -0.002 0.000 1.049 54 K CA 1.564 57.842 56.287 -0.016 0.000 0.939 54 K CB -0.249 32.204 32.500 -0.078 0.000 0.717 54 K HN 0.305 nan 8.250 nan 0.000 0.438 55 V N 1.078 120.970 119.914 -0.036 0.000 2.295 55 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 55 V C 1.965 178.073 176.094 0.023 0.000 1.049 55 V CA 1.802 64.075 62.300 -0.044 0.000 1.024 55 V CB -0.660 31.093 31.823 -0.116 0.000 0.648 55 V HN 0.343 nan 8.190 nan 0.000 0.447 56 H N 0.634 119.728 119.070 0.039 0.000 2.289 56 H HA -0.176 4.379 4.556 -0.001 0.000 0.296 56 H C 2.541 177.913 175.328 0.073 0.000 1.091 56 H CA 1.911 57.990 56.048 0.052 0.000 1.274 56 H CB -0.057 29.741 29.762 0.060 0.000 1.364 56 H HN 0.588 nan 8.280 nan 0.000 0.490 57 S N -0.481 115.354 115.700 0.225 0.000 2.402 57 S HA -0.136 4.334 4.470 -0.001 0.000 0.229 57 S C 2.083 176.782 174.600 0.165 0.000 1.021 57 S CA 1.391 59.706 58.200 0.192 0.000 0.974 57 S CB -0.397 62.908 63.200 0.175 0.000 0.800 57 S HN 0.298 nan 8.310 nan 0.000 0.484 58 T N 3.044 117.678 114.554 0.133 0.000 2.708 58 T HA 0.050 4.399 4.350 -0.001 0.000 0.266 58 T C 1.694 176.487 174.700 0.156 0.000 1.037 58 T CA 1.333 63.516 62.100 0.139 0.000 1.146 58 T CB -0.604 68.320 68.868 0.094 0.000 0.865 58 T HN 0.378 nan 8.240 nan 0.000 0.435 59 L N 0.697 122.005 121.223 0.142 0.000 1.989 59 L HA -0.187 4.152 4.340 -0.001 0.000 0.211 59 L C 2.536 179.515 176.870 0.181 0.000 1.071 59 L CA 1.688 56.617 54.840 0.148 0.000 0.749 59 L CB -0.795 41.347 42.059 0.138 0.000 0.890 59 L HN 0.283 nan 8.230 nan 0.000 0.431 60 T N -0.994 113.673 114.554 0.188 0.000 2.746 60 T HA -0.172 4.177 4.350 -0.001 0.000 0.267 60 T C 1.725 176.582 174.700 0.262 0.000 1.039 60 T CA 1.898 64.137 62.100 0.231 0.000 1.142 60 T CB -0.455 68.484 68.868 0.119 0.000 0.866 60 T HN 0.456 nan 8.240 nan 0.000 0.444 61 T N 1.907 116.584 114.554 0.206 0.000 2.746 61 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 61 T C 2.301 177.072 174.700 0.117 0.000 1.039 61 T CA 1.588 63.795 62.100 0.179 0.000 1.142 61 T CB -0.675 68.304 68.868 0.185 0.000 0.866 61 T HN 0.411 nan 8.240 nan 0.000 0.444 62 T N 1.959 116.586 114.554 0.122 0.000 2.708 62 T HA -0.083 4.267 4.350 -0.001 0.000 0.266 62 T C 2.446 177.126 174.700 -0.034 0.000 1.037 62 T CA 1.369 63.486 62.100 0.030 0.000 1.146 62 T CB -0.434 68.515 68.868 0.135 0.000 0.865 62 T HN 0.311 nan 8.240 nan 0.000 0.435 63 S N 1.202 116.948 115.700 0.077 0.000 2.370 63 S HA -0.084 4.386 4.470 -0.001 0.000 0.226 63 S C 2.043 176.653 174.600 0.017 0.000 1.033 63 S CA 1.231 59.465 58.200 0.058 0.000 1.011 63 S CB -0.423 62.910 63.200 0.222 0.000 0.852 63 S HN 0.395 nan 8.310 nan 0.000 0.457 64 M N 0.727 120.381 119.600 0.089 0.000 2.108 64 M HA -0.092 4.388 4.480 -0.001 0.000 0.261 64 M C 1.767 178.087 176.300 0.033 0.000 1.066 64 M CA 1.576 56.920 55.300 0.074 0.000 1.107 64 M CB -0.239 32.435 32.600 0.123 0.000 1.356 64 M HN 0.279 nan 8.290 nan 0.000 0.406 65 I N -0.392 120.129 120.570 -0.081 0.000 2.193 65 I HA -0.281 3.888 4.170 -0.001 0.000 0.240 65 I C 2.106 178.075 176.117 -0.247 0.000 1.084 65 I CA 1.045 62.227 61.300 -0.198 0.000 1.365 65 I CB -0.320 37.438 38.000 -0.404 0.000 1.064 65 I HN 0.310 nan 8.210 nan 0.000 0.410 66 L N 0.358 121.399 121.223 -0.304 0.000 2.072 66 L HA -0.093 4.246 4.340 -0.001 0.000 0.205 66 L C 2.627 179.373 176.870 -0.205 0.000 1.079 66 L CA 1.260 55.951 54.840 -0.249 0.000 0.752 66 L CB -0.524 41.407 42.059 -0.213 0.000 0.906 66 L HN 0.216 nan 8.230 nan 0.000 0.436 67 A N -1.346 121.327 122.820 -0.245 0.000 2.044 67 A HA 0.049 4.369 4.320 -0.001 0.000 0.213 67 A C 1.653 178.852 177.584 -0.642 0.000 1.169 67 A CA 0.633 52.400 52.037 -0.450 0.000 0.724 67 A CB -0.166 18.482 19.000 -0.587 0.000 0.840 67 A HN 0.341 nan 8.150 nan 0.000 0.463 68 F N -1.184 118.626 119.950 -0.234 0.000 2.724 68 F HA 0.360 4.887 4.527 -0.001 0.000 0.306 68 F C 1.726 177.451 175.800 -0.125 0.000 1.100 68 F CA 0.442 58.328 58.000 -0.191 0.000 1.255 68 F CB 0.397 39.257 39.000 -0.234 0.000 1.072 68 F HN 0.288 nan 8.300 nan 0.000 0.589 69 G N 1.870 110.673 108.800 0.005 0.000 2.221 69 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.265 69 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.265 69 G C 0.199 175.108 174.900 0.015 0.000 1.041 69 G CA 0.108 45.200 45.100 -0.014 0.000 0.807 69 G HN 0.466 nan 8.290 nan 0.000 0.502 70 V N -2.820 117.112 119.914 0.030 0.000 2.872 70 V HA 0.414 4.533 4.120 -0.001 0.000 0.307 70 V C 1.149 177.258 176.094 0.025 0.000 1.072 70 V CA 0.979 63.299 62.300 0.033 0.000 1.148 70 V CB 1.122 32.966 31.823 0.036 0.000 0.954 70 V HN 0.409 nan 8.190 nan 0.000 0.490 71 Q N 2.465 122.285 119.800 0.033 0.000 2.378 71 Q HA 0.266 4.606 4.340 -0.001 0.000 0.216 71 Q C 0.159 176.187 176.000 0.046 0.000 0.892 71 Q CA 0.461 56.286 55.803 0.036 0.000 0.931 71 Q CB 0.442 29.200 28.738 0.034 0.000 1.086 71 Q HN 0.939 nan 8.270 nan 0.000 0.528 72 K N -1.253 119.179 120.400 0.052 0.000 2.556 72 K HA 0.617 4.937 4.320 -0.001 0.000 0.274 72 K C -1.318 175.326 176.600 0.073 0.000 0.966 72 K CA -0.859 55.467 56.287 0.064 0.000 0.865 72 K CB 2.054 34.593 32.500 0.065 0.000 1.444 72 K HN -0.256 nan 8.250 nan 0.000 0.433 73 V N 2.153 122.121 119.914 0.091 0.000 2.531 73 V HA 0.393 4.512 4.120 -0.001 0.000 0.301 73 V C -1.281 174.893 176.094 0.133 0.000 1.034 73 V CA -0.835 61.531 62.300 0.111 0.000 0.865 73 V CB 1.474 33.374 31.823 0.129 0.000 0.995 73 V HN 0.572 nan 8.190 nan 0.000 0.424 74 L N 5.285 126.588 121.223 0.134 0.000 2.333 74 L HA 0.565 4.905 4.340 -0.001 0.000 0.280 74 L C -0.693 176.283 176.870 0.176 0.000 1.004 74 L CA 0.007 54.941 54.840 0.156 0.000 0.820 74 L CB 1.506 43.644 42.059 0.132 0.000 1.247 74 L HN 0.597 nan 8.230 nan 0.000 0.416 75 F N 2.527 122.527 119.950 0.083 0.000 2.436 75 F HA 0.695 5.221 4.527 -0.001 0.000 0.340 75 F C 0.125 175.969 175.800 0.073 0.000 1.113 75 F CA -0.102 57.944 58.000 0.077 0.000 1.022 75 F CB 1.607 40.653 39.000 0.078 0.000 1.128 75 F HN 0.429 nan 8.300 nan 0.000 0.466 76 S N 4.196 119.663 115.700 -0.389 0.000 2.532 76 S HA 0.917 5.386 4.470 -0.001 0.000 0.299 76 S C -0.506 173.960 174.600 -0.223 0.000 1.105 76 S CA 0.194 58.320 58.200 -0.123 0.000 1.018 76 S CB 1.177 64.316 63.200 -0.103 0.000 1.021 76 S HN 1.274 nan 8.310 nan 0.000 0.483 77 G N 1.722 110.595 108.800 0.121 0.000 2.494 77 G HA2 0.566 4.526 3.960 -0.001 0.000 0.308 77 G HA3 0.566 4.526 3.960 -0.001 0.000 0.308 77 G C -0.876 174.136 174.900 0.187 0.000 1.263 77 G CA 0.086 45.289 45.100 0.172 0.000 0.840 77 G HN 1.617 nan 8.290 nan 0.000 0.479 78 V N -2.636 117.403 119.914 0.209 0.000 3.096 78 V HA 1.039 5.159 4.120 -0.001 0.000 0.319 78 V C 0.222 176.442 176.094 0.210 0.000 1.103 78 V CA -0.094 62.313 62.300 0.178 0.000 1.016 78 V CB 1.167 33.080 31.823 0.149 0.000 1.090 78 V HN 2.497 nan 8.190 nan 0.000 0.449 79 A N 0.529 123.448 122.820 0.165 0.000 2.599 79 A HA 0.906 5.225 4.320 -0.001 0.000 0.290 79 A C -0.181 177.458 177.584 0.092 0.000 1.101 79 A CA -0.312 51.800 52.037 0.125 0.000 0.674 79 A CB 1.114 20.159 19.000 0.076 0.000 1.277 79 A HN 2.031 nan 8.150 nan 0.000 0.419 80 G N 0.150 108.965 108.800 0.025 0.000 2.356 80 G HA2 0.514 4.473 3.960 -0.001 0.000 0.298 80 G HA3 0.514 4.473 3.960 -0.001 0.000 0.298 80 G C 0.106 174.997 174.900 -0.015 0.000 1.145 80 G CA 0.460 45.554 45.100 -0.011 0.000 0.850 80 G HN 1.220 nan 8.290 nan 0.000 0.487 81 S N 1.208 116.904 115.700 -0.008 0.000 2.565 81 S HA 0.290 4.759 4.470 -0.001 0.000 0.274 81 S C 1.075 175.664 174.600 -0.017 0.000 1.309 81 S CA -0.733 57.459 58.200 -0.014 0.000 1.043 81 S CB 0.666 63.856 63.200 -0.017 0.000 0.939 81 S HN 0.428 nan 8.310 nan 0.000 0.504 82 L N 4.290 125.503 121.223 -0.017 0.000 2.664 82 L HA 0.319 4.659 4.340 -0.001 0.000 0.233 82 L C -0.230 176.634 176.870 -0.011 0.000 1.113 82 L CA -0.248 54.582 54.840 -0.016 0.000 0.896 82 L CB 0.680 42.730 42.059 -0.016 0.000 1.163 82 L HN 0.606 nan 8.230 nan 0.000 0.497 83 V N -4.723 115.184 119.914 -0.012 0.000 2.876 83 V HA 0.381 4.500 4.120 -0.001 0.000 0.312 83 V C 0.737 176.823 176.094 -0.013 0.000 1.085 83 V CA -1.026 61.267 62.300 -0.011 0.000 0.945 83 V CB 2.232 34.049 31.823 -0.011 0.000 1.017 83 V HN 0.017 nan 8.190 nan 0.000 0.428 84 K N 1.299 121.693 120.400 -0.011 0.000 2.152 84 K HA -0.165 4.154 4.320 -0.001 0.000 0.206 84 K C 1.513 178.104 176.600 -0.016 0.000 1.048 84 K CA 2.223 58.502 56.287 -0.012 0.000 0.933 84 K CB 0.015 32.510 32.500 -0.009 0.000 0.721 84 K HN 1.022 nan 8.250 nan 0.000 0.447 85 D N -0.145 120.245 120.400 -0.016 0.000 2.340 85 D HA -0.099 4.540 4.640 -0.001 0.000 0.220 85 D C 0.240 176.526 176.300 -0.024 0.000 1.039 85 D CA 0.203 54.192 54.000 -0.018 0.000 0.866 85 D CB 0.138 40.929 40.800 -0.016 0.000 0.913 85 D HN 0.157 nan 8.370 nan 0.000 0.523 86 L N 1.696 122.904 121.223 -0.025 0.000 2.272 86 L HA 0.228 4.567 4.340 -0.001 0.000 0.284 86 L C 0.179 177.025 176.870 -0.040 0.000 1.045 86 L CA -0.471 54.350 54.840 -0.032 0.000 0.842 86 L CB 0.995 43.038 42.059 -0.027 0.000 1.224 86 L HN -0.227 nan 8.230 nan 0.000 0.430 87 K N 3.761 124.130 120.400 -0.052 0.000 2.106 87 K HA 0.487 4.807 4.320 -0.001 0.000 0.246 87 K C -0.051 176.485 176.600 -0.107 0.000 0.987 87 K CA -0.980 55.263 56.287 -0.073 0.000 0.904 87 K CB 1.957 34.414 32.500 -0.070 0.000 1.071 87 K HN 0.395 nan 8.250 nan 0.000 0.453 88 I N 2.252 122.722 120.570 -0.166 0.000 2.826 88 I HA -0.274 3.895 4.170 -0.001 0.000 0.295 88 I C 1.149 177.125 176.117 -0.235 0.000 1.213 88 I CA 0.971 62.109 61.300 -0.271 0.000 1.436 88 I CB -0.311 37.361 38.000 -0.546 0.000 1.348 88 I HN 0.761 nan 8.210 nan 0.000 0.570 89 N N 2.300 120.891 118.700 -0.181 0.000 2.967 89 N HA -0.183 4.556 4.740 -0.001 0.000 0.212 89 N C -0.169 175.300 175.510 -0.069 0.000 0.884 89 N CA 1.210 54.198 53.050 -0.103 0.000 1.030 89 N CB -0.873 37.557 38.487 -0.095 0.000 1.018 89 N HN 0.649 nan 8.380 nan 0.000 0.596 90 D N 0.769 121.124 120.400 -0.075 0.000 2.423 90 D HA 0.204 4.843 4.640 -0.001 0.000 0.238 90 D C 0.458 176.716 176.300 -0.070 0.000 1.142 90 D CA 0.302 54.263 54.000 -0.065 0.000 0.884 90 D CB 0.478 41.242 40.800 -0.060 0.000 1.199 90 D HN 0.265 nan 8.370 nan 0.000 0.438 91 L N 1.984 123.148 121.223 -0.099 0.000 2.309 91 L HA 0.422 4.761 4.340 -0.001 0.000 0.282 91 L C -0.481 176.305 176.870 -0.140 0.000 1.036 91 L CA -0.906 53.846 54.840 -0.146 0.000 0.806 91 L CB 1.202 43.094 42.059 -0.278 0.000 1.220 91 L HN 0.148 nan 8.230 nan 0.000 0.429 92 L N 4.332 125.490 121.223 -0.109 0.000 2.410 92 L HA 0.580 4.920 4.340 -0.001 0.000 0.270 92 L C -1.041 175.789 176.870 -0.066 0.000 0.983 92 L CA -0.380 54.414 54.840 -0.076 0.000 0.822 92 L CB 2.043 44.081 42.059 -0.034 0.000 1.285 92 L HN 0.290 nan 8.230 nan 0.000 0.409 93 V N 5.401 125.280 119.914 -0.058 0.000 2.427 93 V HA 0.843 4.963 4.120 -0.001 0.000 0.286 93 V C 0.279 176.378 176.094 0.009 0.000 1.034 93 V CA -0.077 62.215 62.300 -0.014 0.000 0.893 93 V CB 1.425 33.246 31.823 -0.004 0.000 0.982 93 V HN 1.085 nan 8.190 nan 0.000 0.452 94 A N 4.304 127.141 122.820 0.028 0.000 2.409 94 A HA 0.501 4.820 4.320 -0.001 0.000 0.267 94 A C 1.164 178.769 177.584 0.035 0.000 1.127 94 A CA 0.314 52.369 52.037 0.030 0.000 0.795 94 A CB 0.571 19.588 19.000 0.029 0.000 1.061 94 A HN 1.233 nan 8.150 nan 0.000 0.502 95 T N 0.577 115.149 114.554 0.030 0.000 2.976 95 T HA 0.171 4.521 4.350 -0.001 0.000 0.257 95 T C 0.668 175.392 174.700 0.040 0.000 1.051 95 T CA 0.839 62.955 62.100 0.027 0.000 1.141 95 T CB -0.073 68.799 68.868 0.008 0.000 0.881 95 T HN 0.696 nan 8.240 nan 0.000 0.461 96 Q N -0.136 119.699 119.800 0.058 0.000 2.416 96 Q HA 0.731 5.071 4.340 -0.001 0.000 0.281 96 Q C -1.954 174.138 176.000 0.153 0.000 1.067 96 Q CA -0.892 54.980 55.803 0.114 0.000 0.809 96 Q CB 2.680 31.483 28.738 0.109 0.000 1.418 96 Q HN 0.186 nan 8.270 nan 0.000 0.411 97 L N 0.413 121.739 121.223 0.171 0.000 2.350 97 L HA 0.835 5.175 4.340 -0.001 0.000 0.260 97 L C -1.126 175.765 176.870 0.035 0.000 1.015 97 L CA -0.864 54.035 54.840 0.097 0.000 0.821 97 L CB 2.204 44.281 42.059 0.031 0.000 1.370 97 L HN 0.407 nan 8.230 nan 0.000 0.416 98 V N 0.729 120.565 119.914 -0.129 0.000 3.007 98 V HA 0.462 4.581 4.120 -0.001 0.000 0.311 98 V C -1.242 174.631 176.094 -0.369 0.000 1.120 98 V CA -0.403 61.660 62.300 -0.394 0.000 0.980 98 V CB 2.461 33.792 31.823 -0.820 0.000 1.033 98 V HN 0.812 nan 8.190 nan 0.000 0.429 99 Q N 3.451 123.016 119.800 -0.392 0.000 2.406 99 Q HA 0.236 4.576 4.340 -0.001 0.000 0.242 99 Q C 0.453 176.201 176.000 -0.419 0.000 1.036 99 Q CA -0.161 55.425 55.803 -0.361 0.000 0.904 99 Q CB 0.569 29.128 28.738 -0.298 0.000 1.244 99 Q HN 0.995 nan 8.270 nan 0.000 0.478 100 H N 0.743 119.609 119.070 -0.340 0.000 2.546 100 H HA -0.070 4.485 4.556 -0.001 0.000 0.277 100 H C 0.611 176.013 175.328 0.123 0.000 1.004 100 H CA 1.256 57.161 56.048 -0.238 0.000 1.231 100 H CB 0.239 29.970 29.762 -0.051 0.000 1.382 100 H HN 0.512 nan 8.280 nan 0.000 0.580 101 D N 0.513 120.755 120.400 -0.264 0.000 2.340 101 D HA 0.035 4.674 4.640 -0.001 0.000 0.217 101 D C 0.026 176.305 176.300 -0.034 0.000 1.081 101 D CA -0.298 53.657 54.000 -0.075 0.000 0.842 101 D CB -0.443 40.244 40.800 -0.189 0.000 0.934 101 D HN 0.245 nan 8.370 nan 0.000 0.511 102 V N 1.324 121.216 119.914 -0.037 0.000 2.508 102 V HA 0.225 4.344 4.120 -0.001 0.000 0.281 102 V C -0.274 175.868 176.094 0.080 0.000 1.041 102 V CA -0.037 62.252 62.300 -0.018 0.000 1.016 102 V CB 1.154 32.932 31.823 -0.076 0.000 0.984 102 V HN 0.114 nan 8.190 nan 0.000 0.478 103 D N 5.080 125.522 120.400 0.071 0.000 2.336 103 D HA 0.298 4.937 4.640 -0.001 0.000 0.248 103 D C -0.244 176.127 176.300 0.119 0.000 1.326 103 D CA -0.312 53.752 54.000 0.106 0.000 0.973 103 D CB 1.067 41.908 40.800 0.068 0.000 1.255 103 D HN 0.401 nan 8.370 nan 0.000 0.558 104 L N 2.711 124.051 121.223 0.194 0.000 3.062 104 L HA 0.134 4.473 4.340 -0.001 0.000 0.255 104 L C 1.880 178.923 176.870 0.288 0.000 1.274 104 L CA -0.140 54.880 54.840 0.300 0.000 1.047 104 L CB 0.268 42.596 42.059 0.448 0.000 1.402 104 L HN 0.292 nan 8.230 nan 0.000 0.550 105 S N -0.373 115.421 115.700 0.156 0.000 2.469 105 S HA -0.187 4.283 4.470 -0.001 0.000 0.238 105 S C 2.088 176.682 174.600 -0.010 0.000 0.998 105 S CA 0.903 59.160 58.200 0.095 0.000 0.957 105 S CB -0.051 63.189 63.200 0.066 0.000 0.764 105 S HN 0.446 nan 8.310 nan 0.000 0.514 106 A N 0.860 123.610 122.820 -0.117 0.000 2.019 106 A HA 0.156 4.475 4.320 -0.001 0.000 0.219 106 A C 1.408 178.740 177.584 -0.420 0.000 1.164 106 A CA 0.955 52.797 52.037 -0.326 0.000 0.644 106 A CB -0.792 17.897 19.000 -0.519 0.000 0.805 106 A HN 0.603 nan 8.150 nan 0.000 0.449 107 F N -0.517 119.420 119.950 -0.022 0.000 2.660 107 F HA 0.224 4.751 4.527 -0.000 0.000 0.302 107 F C 0.511 176.148 175.800 -0.270 0.000 1.103 107 F CA -0.208 57.716 58.000 -0.126 0.000 1.340 107 F CB 0.067 39.002 39.000 -0.108 0.000 1.048 107 F HN 0.162 nan 8.300 nan 0.000 0.551 108 D N -0.151 120.228 120.400 -0.036 0.000 3.041 108 D HA -0.206 4.433 4.640 -0.001 0.000 0.220 108 D C -0.090 176.189 176.300 -0.034 0.000 1.157 108 D CA 0.541 54.514 54.000 -0.044 0.000 0.876 108 D CB -1.221 39.545 40.800 -0.056 0.000 1.107 108 D HN 0.275 nan 8.370 nan 0.000 0.422 109 H N -0.399 118.787 119.070 0.193 0.000 2.511 109 H HA 0.361 4.917 4.556 -0.001 0.000 0.346 109 H C -1.790 173.640 175.328 0.170 0.000 1.128 109 H CA -1.185 54.996 56.048 0.222 0.000 1.342 109 H CB 0.395 30.394 29.762 0.396 0.000 1.470 109 H HN 0.022 nan 8.280 nan 0.000 0.546 110 P HA -0.018 nan 4.420 nan 0.000 0.267 110 P C 0.276 177.735 177.300 0.265 0.000 1.200 110 P CA -0.130 63.078 63.100 0.181 0.000 0.772 110 P CB 0.624 32.383 31.700 0.099 0.000 0.855 111 L N 1.609 122.968 121.223 0.227 0.000 2.514 111 L HA 0.120 4.459 4.340 -0.001 0.000 0.280 111 L C 1.825 178.947 176.870 0.419 0.000 1.223 111 L CA 1.064 56.092 54.840 0.313 0.000 0.864 111 L CB -0.778 41.487 42.059 0.343 0.000 1.118 111 L HN 0.839 nan 8.230 nan 0.000 0.494 112 G N 2.446 111.460 108.800 0.357 0.000 2.199 112 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.254 112 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.254 112 G C -0.154 174.817 174.900 0.118 0.000 0.982 112 G CA -0.045 45.165 45.100 0.184 0.000 0.632 112 G HN 0.476 nan 8.290 nan 0.000 0.529 113 F N 1.614 121.586 119.950 0.037 0.000 2.404 113 F HA 0.768 5.295 4.527 -0.001 0.000 0.339 113 F C 0.073 175.817 175.800 -0.094 0.000 1.105 113 F CA -1.503 56.481 58.000 -0.025 0.000 1.087 113 F CB 0.776 39.781 39.000 0.009 0.000 1.143 113 F HN 0.038 nan 8.300 nan 0.000 0.491 114 I N 7.458 127.420 120.570 -1.014 0.000 2.465 114 I HA 0.343 4.512 4.170 -0.001 0.000 0.291 114 I C -2.324 172.974 176.117 -1.364 0.000 1.014 114 I CA -2.393 58.350 61.300 -0.929 0.000 1.093 114 I CB 1.972 39.685 38.000 -0.478 0.000 1.267 114 I HN 0.453 nan 8.210 nan 0.000 0.431 115 P HA 0.001 nan 4.420 nan 0.000 0.265 115 P C -0.257 176.848 177.300 -0.325 0.000 1.187 115 P CA 0.443 63.216 63.100 -0.545 0.000 0.766 115 P CB 0.268 31.813 31.700 -0.259 0.000 0.820 116 E N -1.854 118.264 120.200 -0.136 0.000 3.413 116 E HA -0.196 4.153 4.350 -0.001 0.000 0.300 116 E C 0.282 176.846 176.600 -0.060 0.000 0.891 116 E CA 0.798 57.161 56.400 -0.062 0.000 1.050 116 E CB -1.594 28.070 29.700 -0.060 0.000 1.534 116 E HN 0.466 nan 8.360 nan 0.000 0.436 117 S N -1.387 114.234 115.700 -0.131 0.000 3.331 117 S HA 0.905 5.374 4.470 -0.001 0.000 0.316 117 S C -1.512 173.135 174.600 0.079 0.000 1.104 117 S CA 0.041 58.225 58.200 -0.027 0.000 0.977 117 S CB 2.004 65.169 63.200 -0.057 0.000 1.370 117 S HN 0.532 nan 8.310 nan 0.000 0.731 118 A N 0.081 122.979 122.820 0.130 0.000 2.587 118 A HA 0.693 5.013 4.320 -0.001 0.000 0.293 118 A C 0.378 178.090 177.584 0.214 0.000 1.087 118 A CA -0.637 51.568 52.037 0.280 0.000 0.692 118 A CB 0.257 19.392 19.000 0.225 0.000 1.291 118 A HN 0.685 nan 8.150 nan 0.000 0.407 119 I N -0.395 120.327 120.570 0.253 0.000 2.202 119 I HA -0.063 4.106 4.170 -0.001 0.000 0.242 119 I C 0.019 175.975 176.117 -0.268 0.000 1.091 119 I CA 1.360 62.650 61.300 -0.017 0.000 1.368 119 I CB -0.156 37.816 38.000 -0.048 0.000 1.058 119 I HN 0.513 nan 8.210 nan 0.000 0.410 120 F N 0.467 120.485 119.950 0.113 0.000 2.443 120 F HA 0.485 5.011 4.527 -0.001 0.000 0.335 120 F C -0.055 175.789 175.800 0.074 0.000 1.104 120 F CA -0.776 57.267 58.000 0.072 0.000 1.013 120 F CB 1.563 40.605 39.000 0.069 0.000 1.136 120 F HN -0.212 nan 8.300 nan 0.000 0.470 121 I N 2.523 123.231 120.570 0.230 0.000 2.441 121 I HA 0.356 4.525 4.170 -0.001 0.000 0.295 121 I C -0.546 175.656 176.117 0.141 0.000 0.994 121 I CA -0.117 61.282 61.300 0.164 0.000 1.144 121 I CB 1.074 39.163 38.000 0.148 0.000 1.314 121 I HN 0.590 nan 8.210 nan 0.000 0.445 122 E N 4.555 124.815 120.200 0.100 0.000 2.283 122 E HA 0.398 4.748 4.350 -0.001 0.000 0.267 122 E C -0.472 176.164 176.600 0.061 0.000 1.045 122 E CA -0.577 55.867 56.400 0.074 0.000 0.884 122 E CB 1.423 31.156 29.700 0.054 0.000 1.106 122 E HN 0.708 nan 8.360 nan 0.000 0.408 123 T N -1.940 112.647 114.554 0.056 0.000 2.889 123 T HA 0.245 4.594 4.350 -0.001 0.000 0.278 123 T C 0.377 175.107 174.700 0.051 0.000 0.995 123 T CA -0.914 61.219 62.100 0.056 0.000 0.966 123 T CB 1.302 70.206 68.868 0.061 0.000 1.237 123 T HN 0.272 nan 8.240 nan 0.000 0.591 124 S N -0.292 115.442 115.700 0.057 0.000 2.465 124 S HA 0.341 4.811 4.470 -0.001 0.000 0.280 124 S C 1.667 176.296 174.600 0.048 0.000 1.232 124 S CA -0.213 58.019 58.200 0.053 0.000 1.066 124 S CB -0.408 62.829 63.200 0.061 0.000 0.929 124 S HN 0.923 nan 8.310 nan 0.000 0.494 125 G N 3.851 112.675 108.800 0.039 0.000 2.440 125 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.218 125 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.218 125 G C 1.773 176.696 174.900 0.038 0.000 1.154 125 G CA 1.108 46.229 45.100 0.034 0.000 0.767 125 G HN 0.950 nan 8.290 nan 0.000 0.552 126 S N 0.468 116.192 115.700 0.039 0.000 2.368 126 S HA 0.038 4.507 4.470 -0.001 0.000 0.224 126 S C 2.392 177.021 174.600 0.049 0.000 1.029 126 S CA 1.123 59.346 58.200 0.040 0.000 0.988 126 S CB -0.416 62.806 63.200 0.037 0.000 0.838 126 S HN 0.281 nan 8.310 nan 0.000 0.462 127 L N 1.570 122.828 121.223 0.059 0.000 2.056 127 L HA -0.053 4.287 4.340 -0.001 0.000 0.207 127 L C 2.543 179.465 176.870 0.086 0.000 1.078 127 L CA 1.172 56.057 54.840 0.074 0.000 0.749 127 L CB -0.794 41.316 42.059 0.084 0.000 0.901 127 L HN 0.305 nan 8.230 nan 0.000 0.433 128 N N 0.442 119.187 118.700 0.076 0.000 2.166 128 N HA -0.144 4.595 4.740 -0.001 0.000 0.186 128 N C 1.860 177.414 175.510 0.072 0.000 1.019 128 N CA 1.503 54.599 53.050 0.076 0.000 0.856 128 N CB -0.300 38.221 38.487 0.056 0.000 0.993 128 N HN 0.307 nan 8.380 nan 0.000 0.426 129 A N 0.833 123.688 122.820 0.057 0.000 1.930 129 A HA -0.056 4.264 4.320 -0.001 0.000 0.217 129 A C 2.190 179.807 177.584 0.056 0.000 1.175 129 A CA 0.828 52.894 52.037 0.048 0.000 0.627 129 A CB -0.638 18.384 19.000 0.035 0.000 0.815 129 A HN 0.234 nan 8.150 nan 0.000 0.443 130 L N -0.049 121.210 121.223 0.060 0.000 2.046 130 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 130 L C 2.621 179.543 176.870 0.086 0.000 1.077 130 L CA 2.252 57.126 54.840 0.056 0.000 0.747 130 L CB -0.895 41.193 42.059 0.049 0.000 0.896 130 L HN 0.335 nan 8.230 nan 0.000 0.432 131 A N -0.469 122.440 122.820 0.148 0.000 1.908 131 A HA -0.288 4.031 4.320 -0.001 0.000 0.218 131 A C 2.488 180.240 177.584 0.281 0.000 1.181 131 A CA 2.116 54.336 52.037 0.305 0.000 0.627 131 A CB -0.683 18.513 19.000 0.327 0.000 0.818 131 A HN 0.541 nan 8.150 nan 0.000 0.445 132 K N -0.171 120.317 120.400 0.148 0.000 2.097 132 K HA -0.163 4.156 4.320 -0.001 0.000 0.205 132 K C 2.154 178.802 176.600 0.078 0.000 1.050 132 K CA 1.696 58.042 56.287 0.099 0.000 0.938 132 K CB -0.176 32.356 32.500 0.053 0.000 0.718 132 K HN 0.453 nan 8.250 nan 0.000 0.442 133 K N 0.778 121.214 120.400 0.061 0.000 2.057 133 K HA -0.104 4.216 4.320 -0.001 0.000 0.206 133 K C 2.033 178.646 176.600 0.021 0.000 1.050 133 K CA 1.381 57.684 56.287 0.027 0.000 0.935 133 K CB -0.077 32.433 32.500 0.017 0.000 0.715 133 K HN 0.143 nan 8.250 nan 0.000 0.439 134 I N 1.026 121.617 120.570 0.036 0.000 2.179 134 I HA -0.265 3.904 4.170 -0.001 0.000 0.242 134 I C 2.507 178.669 176.117 0.074 0.000 1.088 134 I CA 1.211 62.509 61.300 -0.004 0.000 1.357 134 I CB -0.400 37.511 38.000 -0.148 0.000 1.051 134 I HN 0.271 nan 8.210 nan 0.000 0.409 135 A N 1.078 124.031 122.820 0.220 0.000 1.883 135 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 135 A C 2.060 179.672 177.584 0.047 0.000 1.186 135 A CA 2.128 54.298 52.037 0.221 0.000 0.624 135 A CB -0.728 18.388 19.000 0.193 0.000 0.822 135 A HN 0.419 nan 8.150 nan 0.000 0.444 136 N N 0.031 118.727 118.700 -0.007 0.000 2.084 136 N HA -0.139 4.601 4.740 -0.001 0.000 0.190 136 N C 1.644 177.004 175.510 -0.250 0.000 1.030 136 N CA 1.655 54.638 53.050 -0.112 0.000 0.849 136 N CB -0.493 37.951 38.487 -0.073 0.000 1.012 136 N HN 0.682 nan 8.380 nan 0.000 0.423 137 E N 0.578 120.693 120.200 -0.142 0.000 2.110 137 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 137 E C 1.201 177.736 176.600 -0.108 0.000 0.988 137 E CA 0.768 57.087 56.400 -0.135 0.000 0.804 137 E CB -0.031 29.640 29.700 -0.049 0.000 0.745 137 E HN 0.473 nan 8.360 nan 0.000 0.458 138 Q N -0.225 119.554 119.800 -0.035 0.000 2.320 138 Q HA 0.028 4.368 4.340 -0.001 0.000 0.201 138 Q C -0.600 175.503 176.000 0.173 0.000 0.910 138 Q CA -0.063 55.794 55.803 0.090 0.000 0.946 138 Q CB 0.427 29.218 28.738 0.087 0.000 1.062 138 Q HN 0.392 nan 8.270 nan 0.000 0.503 139 H N -0.463 118.636 119.070 0.049 0.000 2.713 139 H HA -0.181 4.374 4.556 -0.001 0.000 0.311 139 H C -0.369 174.986 175.328 0.046 0.000 1.175 139 H CA 0.633 56.705 56.048 0.041 0.000 1.143 139 H CB -2.147 27.632 29.762 0.028 0.000 1.434 139 H HN 0.316 nan 8.280 nan 0.000 0.418 140 I N 0.284 120.923 120.570 0.116 0.000 2.385 140 I HA 0.342 4.511 4.170 -0.001 0.000 0.294 140 I C 1.021 177.166 176.117 0.047 0.000 0.988 140 I CA -0.390 60.968 61.300 0.097 0.000 1.265 140 I CB 1.639 39.727 38.000 0.147 0.000 1.388 140 I HN 0.288 nan 8.210 nan 0.000 0.480 141 A N 7.246 130.078 122.820 0.021 0.000 3.037 141 A HA 0.312 4.632 4.320 -0.001 0.000 0.272 141 A C -0.303 177.255 177.584 -0.044 0.000 1.723 141 A CA -0.276 51.759 52.037 -0.004 0.000 1.413 141 A CB -0.628 18.370 19.000 -0.002 0.000 1.112 141 A HN 0.573 nan 8.150 nan 0.000 0.606 142 L N 2.137 123.323 121.223 -0.061 0.000 2.319 142 L HA 0.330 4.669 4.340 -0.001 0.000 0.280 142 L C -0.087 176.735 176.870 -0.079 0.000 1.099 142 L CA 0.176 54.942 54.840 -0.122 0.000 0.828 142 L CB 0.438 42.398 42.059 -0.164 0.000 1.150 142 L HN 0.346 nan 8.230 nan 0.000 0.442 143 K N 4.267 124.618 120.400 -0.082 0.000 2.095 143 K HA 0.427 4.746 4.320 -0.001 0.000 0.252 143 K C -0.604 175.968 176.600 -0.047 0.000 0.977 143 K CA -0.474 55.782 56.287 -0.052 0.000 0.900 143 K CB 1.428 33.901 32.500 -0.045 0.000 1.060 143 K HN 0.790 nan 8.250 nan 0.000 0.449 144 E N -0.802 119.381 120.200 -0.028 0.000 2.317 144 E HA 0.760 5.109 4.350 -0.001 0.000 0.270 144 E C -0.389 176.204 176.600 -0.012 0.000 0.885 144 E CA -1.154 55.236 56.400 -0.018 0.000 0.760 144 E CB 2.015 31.709 29.700 -0.010 0.000 1.227 144 E HN 0.615 nan 8.360 nan 0.000 0.434 145 G N 0.433 109.231 108.800 -0.003 0.000 2.342 145 G HA2 0.321 4.281 3.960 -0.001 0.000 0.297 145 G HA3 0.321 4.281 3.960 -0.001 0.000 0.297 145 G C -1.364 173.547 174.900 0.018 0.000 1.313 145 G CA -0.643 44.458 45.100 0.002 0.000 0.830 145 G HN 0.443 nan 8.290 nan 0.000 0.506 146 V N 0.807 120.741 119.914 0.032 0.000 2.583 146 V HA 0.437 4.556 4.120 -0.001 0.000 0.287 146 V C 0.312 176.447 176.094 0.068 0.000 1.051 146 V CA -0.083 62.261 62.300 0.075 0.000 1.010 146 V CB 1.066 32.965 31.823 0.127 0.000 0.988 146 V HN 0.491 nan 8.190 nan 0.000 0.478 147 I N 3.860 124.469 120.570 0.064 0.000 2.404 147 I HA 0.620 4.789 4.170 -0.001 0.000 0.293 147 I C 0.312 176.445 176.117 0.028 0.000 0.992 147 I CA -0.510 60.812 61.300 0.037 0.000 1.149 147 I CB 1.779 39.787 38.000 0.014 0.000 1.315 147 I HN 0.668 nan 8.210 nan 0.000 0.446 148 A N 4.896 127.733 122.820 0.029 0.000 2.290 148 A HA 0.748 5.067 4.320 -0.001 0.000 0.310 148 A C -0.364 177.298 177.584 0.130 0.000 1.202 148 A CA -0.314 51.747 52.037 0.039 0.000 0.837 148 A CB 0.714 19.743 19.000 0.049 0.000 1.139 148 A HN 0.657 nan 8.150 nan 0.000 0.509 149 S N 0.423 116.158 115.700 0.059 0.000 2.503 149 S HA 0.903 5.372 4.470 -0.001 0.000 0.301 149 S C 0.190 174.637 174.600 -0.256 0.000 1.087 149 S CA -0.075 58.117 58.200 -0.013 0.000 1.042 149 S CB 1.929 65.074 63.200 -0.091 0.000 1.043 149 S HN 1.479 nan 8.310 nan 0.000 0.489 150 G N 0.265 108.919 108.800 -0.244 0.000 2.600 150 G HA2 0.488 4.447 3.960 -0.001 0.000 0.293 150 G HA3 0.488 4.447 3.960 -0.001 0.000 0.293 150 G C -1.565 173.257 174.900 -0.130 0.000 1.408 150 G CA -0.599 44.229 45.100 -0.454 0.000 0.782 150 G HN 0.490 nan 8.290 nan 0.000 0.482 151 D N 0.170 120.508 120.400 -0.102 0.000 2.460 151 D HA 0.284 4.923 4.640 -0.001 0.000 0.229 151 D C 0.009 176.336 176.300 0.044 0.000 1.170 151 D CA 0.372 54.362 54.000 -0.017 0.000 0.827 151 D CB 0.831 41.609 40.800 -0.036 0.000 0.973 151 D HN 0.233 nan 8.370 nan 0.000 0.496 152 Q N -0.309 119.547 119.800 0.093 0.000 2.375 152 Q HA 0.390 4.730 4.340 -0.001 0.000 0.271 152 Q C -0.854 175.260 176.000 0.189 0.000 1.074 152 Q CA -0.724 55.168 55.803 0.149 0.000 0.808 152 Q CB 2.006 30.839 28.738 0.158 0.000 1.327 152 Q HN 0.039 nan 8.270 nan 0.000 0.441 153 F N 2.153 122.138 119.950 0.060 0.000 2.471 153 F HA 0.371 4.897 4.527 -0.001 0.000 0.365 153 F C -0.538 175.353 175.800 0.151 0.000 1.095 153 F CA -0.548 57.477 58.000 0.040 0.000 1.174 153 F CB 0.546 39.497 39.000 -0.082 0.000 1.105 153 F HN 0.304 nan 8.300 nan 0.000 0.535 154 V N 6.969 126.722 119.914 -0.269 0.000 2.488 154 V HA 0.124 4.243 4.120 -0.001 0.000 0.277 154 V C -0.280 175.802 176.094 -0.021 0.000 1.046 154 V CA -0.171 62.076 62.300 -0.089 0.000 0.986 154 V CB 0.571 32.302 31.823 -0.153 0.000 0.989 154 V HN 0.861 nan 8.190 nan 0.000 0.475 155 H N 1.120 120.187 119.070 -0.005 0.000 2.947 155 H HA 0.628 5.184 4.556 -0.001 0.000 0.222 155 H C -0.404 174.954 175.328 0.051 0.000 1.414 155 H CA -0.167 55.921 56.048 0.067 0.000 1.224 155 H CB 0.565 30.456 29.762 0.214 0.000 2.100 155 H HN 0.535 nan 8.280 nan 0.000 0.524 156 S N 0.740 116.378 115.700 -0.102 0.000 2.626 156 S HA 0.150 4.619 4.470 -0.001 0.000 0.275 156 S C 0.601 175.169 174.600 -0.053 0.000 1.175 156 S CA -0.782 57.342 58.200 -0.127 0.000 0.982 156 S CB 1.797 64.876 63.200 -0.203 0.000 1.093 156 S HN 0.582 nan 8.310 nan 0.000 0.472 157 K N 3.068 123.452 120.400 -0.028 0.000 2.097 157 K HA -0.135 4.184 4.320 -0.001 0.000 0.206 157 K C 1.654 178.251 176.600 -0.005 0.000 1.049 157 K CA 1.962 58.243 56.287 -0.010 0.000 0.933 157 K CB -0.260 32.239 32.500 -0.002 0.000 0.717 157 K HN 0.800 nan 8.250 nan 0.000 0.442 158 E N 0.265 120.456 120.200 -0.014 0.000 2.058 158 E HA -0.266 4.084 4.350 -0.001 0.000 0.194 158 E C 2.138 178.753 176.600 0.026 0.000 0.997 158 E CA 1.240 57.639 56.400 -0.001 0.000 0.801 158 E CB -0.022 29.665 29.700 -0.021 0.000 0.746 158 E HN 0.130 nan 8.360 nan 0.000 0.450 159 R N 0.980 121.480 120.500 0.001 0.000 2.092 159 R HA -0.074 4.265 4.340 -0.001 0.000 0.231 159 R C 2.001 178.347 176.300 0.076 0.000 1.119 159 R CA 1.673 57.796 56.100 0.037 0.000 0.970 159 R CB -0.064 30.222 30.300 -0.023 0.000 0.864 159 R HN 0.090 nan 8.270 nan 0.000 0.440 160 K N 0.116 120.527 120.400 0.019 0.000 2.063 160 K HA -0.171 4.149 4.320 -0.001 0.000 0.208 160 K C 2.008 178.624 176.600 0.027 0.000 1.048 160 K CA 1.973 58.265 56.287 0.007 0.000 0.928 160 K CB -0.117 32.379 32.500 -0.007 0.000 0.713 160 K HN 0.349 nan 8.250 nan 0.000 0.442 161 E N 0.097 120.322 120.200 0.042 0.000 2.072 161 E HA -0.191 4.159 4.350 -0.001 0.000 0.191 161 E C 1.851 178.483 176.600 0.053 0.000 0.985 161 E CA 0.993 57.415 56.400 0.036 0.000 0.801 161 E CB -0.176 29.546 29.700 0.036 0.000 0.750 161 E HN 0.245 nan 8.360 nan 0.000 0.452 162 F N 1.710 121.639 119.950 -0.035 0.000 2.095 162 F HA -0.208 4.319 4.527 -0.001 0.000 0.298 162 F C 1.890 177.674 175.800 -0.026 0.000 1.104 162 F CA 1.387 59.364 58.000 -0.039 0.000 1.232 162 F CB -0.224 38.761 39.000 -0.026 0.000 0.987 162 F HN -0.095 nan 8.300 nan 0.000 0.475 163 L N -0.496 120.674 121.223 -0.088 0.000 2.046 163 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 163 L C 2.384 179.193 176.870 -0.102 0.000 1.077 163 L CA 1.157 55.931 54.840 -0.110 0.000 0.747 163 L CB -0.925 41.126 42.059 -0.012 0.000 0.896 163 L HN 0.071 nan 8.230 nan 0.000 0.432 164 V N -1.250 118.618 119.914 -0.077 0.000 2.379 164 V HA -0.250 3.869 4.120 -0.001 0.000 0.245 164 V C 2.654 178.691 176.094 -0.095 0.000 1.044 164 V CA 1.937 64.206 62.300 -0.051 0.000 1.036 164 V CB -0.114 31.691 31.823 -0.030 0.000 0.664 164 V HN 0.440 nan 8.190 nan 0.000 0.453 165 S N -0.354 115.255 115.700 -0.152 0.000 2.345 165 S HA -0.217 4.252 4.470 -0.001 0.000 0.219 165 S C 2.056 176.490 174.600 -0.277 0.000 1.031 165 S CA 1.930 60.029 58.200 -0.168 0.000 0.984 165 S CB -0.134 62.987 63.200 -0.131 0.000 0.874 165 S HN 0.638 nan 8.310 nan 0.000 0.451 166 E N -0.212 119.655 120.200 -0.554 0.000 2.072 166 E HA 0.018 4.368 4.350 -0.001 0.000 0.190 166 E C 0.951 177.108 176.600 -0.737 0.000 0.982 166 E CA 1.420 57.309 56.400 -0.853 0.000 0.803 166 E CB -0.184 28.518 29.700 -1.664 0.000 0.755 166 E HN 0.634 nan 8.360 nan 0.000 0.453 167 F N -0.145 119.714 119.950 -0.152 0.000 2.706 167 F HA 0.353 4.879 4.527 -0.001 0.000 0.313 167 F C 0.194 176.075 175.800 0.135 0.000 1.096 167 F CA -0.310 57.732 58.000 0.070 0.000 1.219 167 F CB 0.714 39.716 39.000 0.003 0.000 1.051 167 F HN -0.238 nan 8.300 nan 0.000 0.568 168 K N 0.080 120.561 120.400 0.134 0.000 3.069 168 K HA -0.192 4.127 4.320 -0.001 0.000 0.267 168 K C 0.215 176.875 176.600 0.101 0.000 1.082 168 K CA 0.742 57.076 56.287 0.077 0.000 0.782 168 K CB -2.192 30.334 32.500 0.043 0.000 1.230 168 K HN 0.292 nan 8.250 nan 0.000 0.488 169 A N 0.220 123.116 122.820 0.127 0.000 2.407 169 A HA 0.390 4.709 4.320 -0.001 0.000 0.248 169 A C 1.332 178.940 177.584 0.041 0.000 1.082 169 A CA 0.349 52.445 52.037 0.098 0.000 0.785 169 A CB 0.498 19.555 19.000 0.095 0.000 1.020 169 A HN 0.222 nan 8.150 nan 0.000 0.489 170 S N 0.087 115.805 115.700 0.030 0.000 2.497 170 S HA 0.472 4.941 4.470 -0.001 0.000 0.221 170 S C 0.681 175.283 174.600 0.002 0.000 1.037 170 S CA 0.660 58.865 58.200 0.010 0.000 0.920 170 S CB 0.120 63.323 63.200 0.005 0.000 0.800 170 S HN 1.283 nan 8.310 nan 0.000 0.505 171 A N 0.370 123.194 122.820 0.006 0.000 2.594 171 A HA 0.799 5.118 4.320 -0.001 0.000 0.291 171 A C -1.584 175.997 177.584 -0.005 0.000 1.105 171 A CA -0.546 51.489 52.037 -0.002 0.000 0.694 171 A CB 1.478 20.481 19.000 0.004 0.000 1.291 171 A HN 0.184 nan 8.150 nan 0.000 0.410 172 V N 0.603 120.506 119.914 -0.019 0.000 2.789 172 V HA 0.850 4.970 4.120 -0.001 0.000 0.311 172 V C -0.949 175.141 176.094 -0.007 0.000 1.073 172 V CA -0.043 62.245 62.300 -0.020 0.000 0.921 172 V CB 1.876 33.648 31.823 -0.086 0.000 1.009 172 V HN 1.344 nan 8.190 nan 0.000 0.426 173 E N 5.119 125.338 120.200 0.031 0.000 2.269 173 E HA 0.517 4.866 4.350 -0.001 0.000 0.243 173 E C -0.653 175.981 176.600 0.056 0.000 1.114 173 E CA -0.705 55.721 56.400 0.044 0.000 0.896 173 E CB 1.331 31.064 29.700 0.054 0.000 1.811 173 E HN 0.418 nan 8.360 nan 0.000 0.472 174 M N -0.444 119.190 119.600 0.055 0.000 2.340 174 M HA 0.346 4.825 4.480 -0.001 0.000 0.345 174 M C -0.257 176.050 176.300 0.011 0.000 1.008 174 M CA 0.269 55.597 55.300 0.046 0.000 0.987 174 M CB 0.664 33.321 32.600 0.096 0.000 1.598 174 M HN 0.508 nan 8.290 nan 0.000 0.569 175 E N -0.634 119.532 120.200 -0.056 0.000 2.617 175 E HA 0.198 4.548 4.350 -0.001 0.000 0.208 175 E C 1.760 178.200 176.600 -0.267 0.000 0.888 175 E CA 0.466 56.795 56.400 -0.119 0.000 1.485 175 E CB -0.031 29.627 29.700 -0.070 0.000 1.482 175 E HN 0.327 nan 8.360 nan 0.000 0.813 176 G N 1.434 110.034 108.800 -0.333 0.000 2.491 176 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.218 176 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.218 176 G C 1.643 176.445 174.900 -0.163 0.000 1.180 176 G CA 1.288 46.180 45.100 -0.347 0.000 0.774 176 G HN 0.352 nan 8.290 nan 0.000 0.562 177 A N 1.000 123.757 122.820 -0.105 0.000 1.933 177 A HA -0.008 4.312 4.320 -0.001 0.000 0.218 177 A C 2.730 180.317 177.584 0.005 0.000 1.175 177 A CA 2.557 54.565 52.037 -0.048 0.000 0.628 177 A CB -0.596 18.350 19.000 -0.091 0.000 0.814 177 A HN 0.667 nan 8.150 nan 0.000 0.444 178 S N -0.434 115.248 115.700 -0.030 0.000 2.387 178 S HA -0.073 4.397 4.470 -0.001 0.000 0.226 178 S C 1.721 176.391 174.600 0.117 0.000 1.026 178 S CA 1.145 59.360 58.200 0.025 0.000 0.972 178 S CB -0.795 62.392 63.200 -0.022 0.000 0.814 178 S HN 0.232 nan 8.310 nan 0.000 0.477 179 V N 2.679 122.627 119.914 0.056 0.000 2.295 179 V HA -0.121 3.999 4.120 -0.001 0.000 0.246 179 V C 3.084 179.255 176.094 0.127 0.000 1.049 179 V CA 1.766 64.126 62.300 0.100 0.000 1.024 179 V CB -1.431 30.423 31.823 0.051 0.000 0.648 179 V HN 0.641 nan 8.190 nan 0.000 0.447 180 A N -0.804 122.071 122.820 0.092 0.000 1.969 180 A HA -0.195 4.125 4.320 -0.001 0.000 0.218 180 A C 2.091 179.752 177.584 0.128 0.000 1.169 180 A CA 1.740 53.837 52.037 0.099 0.000 0.635 180 A CB -0.657 18.386 19.000 0.072 0.000 0.810 180 A HN 0.533 nan 8.150 nan 0.000 0.445 181 F N 0.667 120.630 119.950 0.022 0.000 2.075 181 F HA -0.167 4.359 4.527 -0.001 0.000 0.297 181 F C 2.241 178.072 175.800 0.052 0.000 1.113 181 F CA 2.112 60.123 58.000 0.018 0.000 1.218 181 F CB -0.290 38.704 39.000 -0.011 0.000 0.984 181 F HN 0.031 nan 8.300 nan 0.000 0.472 182 V N -0.376 119.704 119.914 0.277 0.000 2.287 182 V HA -0.384 3.736 4.120 -0.001 0.000 0.248 182 V C 2.651 178.874 176.094 0.215 0.000 1.053 182 V CA 1.921 64.375 62.300 0.256 0.000 1.027 182 V CB -1.151 30.865 31.823 0.321 0.000 0.646 182 V HN 0.606 nan 8.190 nan 0.000 0.447 183 C N -0.722 118.675 119.300 0.163 0.000 2.413 183 C HA -0.230 4.229 4.460 -0.001 0.000 0.276 183 C C 2.849 177.886 174.990 0.078 0.000 1.236 183 C CA 1.634 60.738 59.018 0.144 0.000 1.735 183 C CB -1.037 26.771 27.740 0.114 0.000 2.031 183 C HN 0.665 nan 8.230 nan 0.000 0.474 184 Q N 0.553 120.339 119.800 -0.024 0.000 2.124 184 Q HA -0.196 4.143 4.340 -0.001 0.000 0.202 184 Q C 2.020 177.919 176.000 -0.168 0.000 0.977 184 Q CA 1.353 57.100 55.803 -0.094 0.000 0.850 184 Q CB -0.007 28.647 28.738 -0.141 0.000 0.901 184 Q HN 0.467 nan 8.270 nan 0.000 0.429 185 K N -0.192 120.029 120.400 -0.298 0.000 2.209 185 K HA -0.108 4.211 4.320 -0.001 0.000 0.204 185 K C 1.363 177.717 176.600 -0.410 0.000 1.048 185 K CA 1.015 57.045 56.287 -0.428 0.000 0.940 185 K CB -0.118 32.025 32.500 -0.595 0.000 0.729 185 K HN 0.260 nan 8.250 nan 0.000 0.451 186 F N -0.210 119.693 119.950 -0.078 0.000 2.695 186 F HA 0.224 4.750 4.527 -0.001 0.000 0.303 186 F C 1.178 176.963 175.800 -0.026 0.000 1.091 186 F CA 0.278 58.256 58.000 -0.037 0.000 1.300 186 F CB 0.261 39.254 39.000 -0.012 0.000 1.071 186 F HN 0.155 nan 8.300 nan 0.000 0.578 187 G N 1.168 110.022 108.800 0.090 0.000 2.198 187 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.257 187 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.257 187 G C -0.289 174.657 174.900 0.077 0.000 1.042 187 G CA 0.127 45.262 45.100 0.059 0.000 0.791 187 G HN 0.146 nan 8.290 nan 0.000 0.502 188 V N 1.153 121.125 119.914 0.098 0.000 2.370 188 V HA 0.429 4.548 4.120 -0.001 0.000 0.283 188 V C -1.574 174.564 176.094 0.074 0.000 1.023 188 V CA -1.777 60.574 62.300 0.086 0.000 0.857 188 V CB 1.773 33.654 31.823 0.096 0.000 0.985 188 V HN 0.126 nan 8.190 nan 0.000 0.443 189 P HA 0.117 nan 4.420 nan 0.000 0.265 189 P C -0.648 176.698 177.300 0.077 0.000 1.193 189 P CA 0.072 63.210 63.100 0.064 0.000 0.765 189 P CB 0.393 32.127 31.700 0.058 0.000 0.823 190 C N 4.808 124.157 119.300 0.081 0.000 2.535 190 C HA 0.651 5.110 4.460 -0.001 0.000 0.319 190 C C -0.598 174.453 174.990 0.102 0.000 1.171 190 C CA -0.448 58.630 59.018 0.099 0.000 1.394 190 C CB 0.144 27.945 27.740 0.101 0.000 1.990 190 C HN 0.768 nan 8.230 nan 0.000 0.466 191 C N 6.008 125.383 119.300 0.124 0.000 2.408 191 C HA 0.843 5.303 4.460 -0.001 0.000 0.321 191 C C -0.698 174.392 174.990 0.166 0.000 1.245 191 C CA -0.159 58.937 59.018 0.130 0.000 1.523 191 C CB 0.553 28.375 27.740 0.135 0.000 2.178 191 C HN 0.808 nan 8.230 nan 0.000 0.488 192 V N 7.655 127.653 119.914 0.140 0.000 2.378 192 V HA 0.463 4.582 4.120 -0.001 0.000 0.288 192 V C -0.285 175.899 176.094 0.150 0.000 1.016 192 V CA -0.221 62.175 62.300 0.160 0.000 0.840 192 V CB 1.209 33.057 31.823 0.041 0.000 0.994 192 V HN 0.759 nan 8.190 nan 0.000 0.431 193 L N 6.147 127.499 121.223 0.216 0.000 2.329 193 L HA 0.761 5.101 4.340 -0.001 0.000 0.279 193 L C -0.065 176.905 176.870 0.166 0.000 1.014 193 L CA -0.659 54.265 54.840 0.139 0.000 0.814 193 L CB 1.701 43.841 42.059 0.135 0.000 1.257 193 L HN 0.450 nan 8.230 nan 0.000 0.424 194 R N 1.303 121.854 120.500 0.085 0.000 2.686 194 R HA 0.509 4.849 4.340 -0.001 0.000 0.283 194 R C -1.085 175.235 176.300 0.033 0.000 0.978 194 R CA -0.706 55.451 56.100 0.096 0.000 0.897 194 R CB 2.283 32.640 30.300 0.095 0.000 1.192 194 R HN 0.588 nan 8.270 nan 0.000 0.457 195 S N 2.757 118.482 115.700 0.042 0.000 2.451 195 S HA 0.423 4.893 4.470 -0.001 0.000 0.301 195 S C 0.192 174.804 174.600 0.021 0.000 1.116 195 S CA -0.765 57.441 58.200 0.009 0.000 1.093 195 S CB 0.491 63.697 63.200 0.010 0.000 1.017 195 S HN 0.376 nan 8.310 nan 0.000 0.482 196 I N 4.969 125.534 120.570 -0.008 0.000 2.598 196 I HA 0.080 4.250 4.170 -0.001 0.000 0.284 196 I C 1.525 177.635 176.117 -0.012 0.000 1.140 196 I CA 0.467 61.764 61.300 -0.006 0.000 1.420 196 I CB 0.603 38.580 38.000 -0.038 0.000 1.387 196 I HN 0.880 nan 8.210 nan 0.000 0.553 197 S N 3.399 119.136 115.700 0.061 0.000 2.526 197 S HA 0.219 4.688 4.470 -0.001 0.000 0.220 197 S C 0.023 174.728 174.600 0.175 0.000 1.017 197 S CA -0.270 57.996 58.200 0.110 0.000 0.930 197 S CB 0.119 63.411 63.200 0.154 0.000 0.856 197 S HN 0.785 nan 8.310 nan 0.000 0.497 198 D N -0.502 119.983 120.400 0.142 0.000 2.725 198 D HA 0.284 4.924 4.640 -0.001 0.000 0.292 198 D C -1.070 175.279 176.300 0.083 0.000 1.288 198 D CA -0.940 53.162 54.000 0.171 0.000 0.784 198 D CB -0.040 40.950 40.800 0.316 0.000 1.308 198 D HN -0.054 nan 8.370 nan 0.000 0.429 199 N N -0.383 118.366 118.700 0.081 0.000 2.251 199 N HA 0.418 5.157 4.740 -0.001 0.000 0.217 199 N C 0.146 175.671 175.510 0.024 0.000 1.124 199 N CA 0.191 53.264 53.050 0.038 0.000 0.843 199 N CB 0.785 39.294 38.487 0.037 0.000 1.024 199 N HN 0.634 nan 8.380 nan 0.000 0.501 200 A N 1.011 123.839 122.820 0.012 0.000 2.826 200 A HA -0.244 4.076 4.320 -0.001 0.000 0.274 200 A C 0.104 177.697 177.584 0.014 0.000 1.443 200 A CA 1.606 53.611 52.037 -0.055 0.000 0.833 200 A CB -2.095 16.846 19.000 -0.099 0.000 1.023 200 A HN 0.634 nan 8.150 nan 0.000 0.600 201 D N -2.242 118.204 120.400 0.077 0.000 2.666 201 D HA 0.540 5.179 4.640 -0.001 0.000 0.252 201 D C 0.775 177.165 176.300 0.151 0.000 1.143 201 D CA -0.076 53.974 54.000 0.082 0.000 1.096 201 D CB -0.278 40.558 40.800 0.061 0.000 1.260 201 D HN -0.010 nan 8.370 nan 0.000 0.633 202 E N -0.892 119.379 120.200 0.118 0.000 2.209 202 E HA -0.092 4.257 4.350 -0.001 0.000 0.196 202 E C 1.006 177.715 176.600 0.181 0.000 0.993 202 E CA 1.186 57.679 56.400 0.155 0.000 0.819 202 E CB -0.052 29.705 29.700 0.095 0.000 0.745 202 E HN 0.265 nan 8.360 nan 0.000 0.477 203 K N -0.360 120.133 120.400 0.155 0.000 2.387 203 K HA 0.310 4.629 4.320 -0.001 0.000 0.198 203 K C 1.423 178.141 176.600 0.196 0.000 1.022 203 K CA 0.465 56.842 56.287 0.149 0.000 1.128 203 K CB 0.759 33.331 32.500 0.120 0.000 0.853 203 K HN 0.079 nan 8.250 nan 0.000 0.523 204 A N 1.286 124.262 122.820 0.259 0.000 1.940 204 A HA -0.111 4.208 4.320 -0.001 0.000 0.219 204 A C 2.322 180.164 177.584 0.430 0.000 1.176 204 A CA 2.097 54.352 52.037 0.364 0.000 0.631 204 A CB -0.913 18.323 19.000 0.395 0.000 0.814 204 A HN 0.361 nan 8.150 nan 0.000 0.446 205 G N -0.740 108.217 108.800 0.261 0.000 2.418 205 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.217 205 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.217 205 G C 1.650 176.609 174.900 0.099 0.000 1.158 205 G CA 1.212 46.309 45.100 -0.004 0.000 0.771 205 G HN 0.478 nan 8.290 nan 0.000 0.545 206 M N 0.540 120.207 119.600 0.111 0.000 2.117 206 M HA -0.050 4.430 4.480 -0.001 0.000 0.262 206 M C 2.865 179.250 176.300 0.142 0.000 1.065 206 M CA 1.491 56.849 55.300 0.096 0.000 1.114 206 M CB -0.290 32.355 32.600 0.076 0.000 1.361 206 M HN 0.345 nan 8.290 nan 0.000 0.408 207 S N 0.299 116.137 115.700 0.231 0.000 2.356 207 S HA -0.181 4.289 4.470 -0.001 0.000 0.223 207 S C 1.780 176.607 174.600 0.378 0.000 1.032 207 S CA 1.301 59.703 58.200 0.337 0.000 1.005 207 S CB -0.433 62.984 63.200 0.362 0.000 0.867 207 S HN 0.460 nan 8.310 nan 0.000 0.449 208 F N 2.409 122.502 119.950 0.239 0.000 2.087 208 F HA -0.199 4.327 4.527 -0.001 0.000 0.299 208 F C 1.993 177.847 175.800 0.091 0.000 1.100 208 F CA 2.355 60.479 58.000 0.206 0.000 1.226 208 F CB -0.575 38.558 39.000 0.222 0.000 0.983 208 F HN 0.227 nan 8.300 nan 0.000 0.479 209 D N 0.105 120.650 120.400 0.242 0.000 2.149 209 D HA -0.221 4.419 4.640 -0.001 0.000 0.198 209 D C 2.162 178.394 176.300 -0.112 0.000 0.990 209 D CA 1.596 55.631 54.000 0.058 0.000 0.839 209 D CB -0.429 40.407 40.800 0.060 0.000 0.948 209 D HN 0.580 nan 8.370 nan 0.000 0.460 210 E N -1.088 119.012 120.200 -0.167 0.000 2.107 210 E HA -0.108 4.241 4.350 -0.001 0.000 0.191 210 E C 0.981 177.252 176.600 -0.549 0.000 0.982 210 E CA 0.683 56.823 56.400 -0.433 0.000 0.809 210 E CB 0.065 29.359 29.700 -0.678 0.000 0.756 210 E HN 0.211 nan 8.360 nan 0.000 0.459 211 F N -0.232 119.659 119.950 -0.097 0.000 2.682 211 F HA 0.134 4.660 4.527 -0.001 0.000 0.308 211 F C 1.428 177.117 175.800 -0.186 0.000 1.093 211 F CA -0.338 57.598 58.000 -0.107 0.000 1.244 211 F CB 0.170 39.139 39.000 -0.052 0.000 1.052 211 F HN 0.059 nan 8.300 nan 0.000 0.573 212 L N 0.907 121.993 121.223 -0.229 0.000 1.990 212 L HA -0.228 4.111 4.340 -0.001 0.000 0.213 212 L C 2.045 178.824 176.870 -0.153 0.000 1.072 212 L CA 2.203 56.803 54.840 -0.400 0.000 0.755 212 L CB -0.637 40.984 42.059 -0.729 0.000 0.889 212 L HN 0.017 nan 8.230 nan 0.000 0.432 213 E N -0.058 120.079 120.200 -0.105 0.000 2.051 213 E HA -0.244 4.106 4.350 -0.001 0.000 0.192 213 E C 2.220 178.865 176.600 0.074 0.000 0.991 213 E CA 1.785 58.184 56.400 -0.002 0.000 0.799 213 E CB -0.372 29.299 29.700 -0.048 0.000 0.748 213 E HN 0.544 nan 8.360 nan 0.000 0.449 214 K N 0.287 120.702 120.400 0.025 0.000 2.002 214 K HA -0.103 4.217 4.320 -0.001 0.000 0.209 214 K C 2.235 178.891 176.600 0.094 0.000 1.048 214 K CA 1.626 57.943 56.287 0.049 0.000 0.930 214 K CB -0.111 32.447 32.500 0.097 0.000 0.714 214 K HN 0.003 nan 8.250 nan 0.000 0.438 215 S N 0.592 116.341 115.700 0.082 0.000 2.368 215 S HA -0.151 4.318 4.470 -0.001 0.000 0.225 215 S C 2.021 176.652 174.600 0.051 0.000 1.030 215 S CA 1.190 59.422 58.200 0.053 0.000 0.999 215 S CB -0.321 62.901 63.200 0.036 0.000 0.844 215 S HN 0.534 nan 8.310 nan 0.000 0.459 216 A N 1.457 124.303 122.820 0.043 0.000 1.940 216 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 216 A C 1.865 179.448 177.584 -0.002 0.000 1.176 216 A CA 1.418 53.460 52.037 0.009 0.000 0.631 216 A CB -0.885 18.098 19.000 -0.027 0.000 0.814 216 A HN 0.603 nan 8.150 nan 0.000 0.446 217 H N -0.915 118.134 119.070 -0.036 0.000 2.389 217 H HA -0.080 4.475 4.556 -0.001 0.000 0.299 217 H C 2.260 177.582 175.328 -0.011 0.000 1.081 217 H CA 1.743 57.772 56.048 -0.032 0.000 1.345 217 H CB -0.110 29.634 29.762 -0.030 0.000 1.393 217 H HN 0.483 nan 8.280 nan 0.000 0.520 218 T N -0.203 114.423 114.554 0.119 0.000 2.708 218 T HA -0.170 4.179 4.350 -0.001 0.000 0.266 218 T C 2.296 177.041 174.700 0.075 0.000 1.037 218 T CA 1.555 63.704 62.100 0.081 0.000 1.146 218 T CB -0.279 68.621 68.868 0.053 0.000 0.865 218 T HN 0.243 nan 8.240 nan 0.000 0.435 219 S N 0.627 116.357 115.700 0.050 0.000 2.368 219 S HA -0.024 4.446 4.470 -0.001 0.000 0.224 219 S C 2.399 177.034 174.600 0.058 0.000 1.029 219 S CA 1.214 59.448 58.200 0.057 0.000 0.988 219 S CB -0.520 62.704 63.200 0.040 0.000 0.838 219 S HN 0.510 nan 8.310 nan 0.000 0.462 220 A N 1.344 124.152 122.820 -0.020 0.000 1.902 220 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 220 A C 2.107 179.650 177.584 -0.068 0.000 1.181 220 A CA 1.697 53.684 52.037 -0.083 0.000 0.623 220 A CB -0.570 18.314 19.000 -0.194 0.000 0.818 220 A HN 0.607 nan 8.150 nan 0.000 0.443 221 K N -1.752 118.633 120.400 -0.024 0.000 2.097 221 K HA -0.114 4.205 4.320 -0.001 0.000 0.206 221 K C 1.774 178.377 176.600 0.005 0.000 1.049 221 K CA 1.566 57.837 56.287 -0.026 0.000 0.933 221 K CB -0.311 32.203 32.500 0.024 0.000 0.717 221 K HN 0.506 nan 8.250 nan 0.000 0.442 222 F N 1.597 121.521 119.950 -0.042 0.000 2.146 222 F HA -0.139 4.388 4.527 -0.001 0.000 0.298 222 F C 2.039 177.826 175.800 -0.022 0.000 1.096 222 F CA 0.966 58.954 58.000 -0.021 0.000 1.275 222 F CB -0.126 38.874 39.000 -0.001 0.000 1.008 222 F HN -0.088 nan 8.300 nan 0.000 0.480 223 L N 0.538 121.852 121.223 0.151 0.000 2.042 223 L HA -0.267 4.072 4.340 -0.001 0.000 0.210 223 L C 2.506 179.349 176.870 -0.045 0.000 1.076 223 L CA 1.998 56.884 54.840 0.076 0.000 0.749 223 L CB -0.548 41.553 42.059 0.070 0.000 0.893 223 L HN 0.113 nan 8.230 nan 0.000 0.432 224 K N -0.059 120.249 120.400 -0.152 0.000 2.063 224 K HA -0.173 4.147 4.320 -0.001 0.000 0.208 224 K C 1.953 178.442 176.600 -0.184 0.000 1.048 224 K CA 2.270 58.378 56.287 -0.299 0.000 0.928 224 K CB -0.605 31.615 32.500 -0.467 0.000 0.713 224 K HN 0.335 nan 8.250 nan 0.000 0.442 225 S N 0.389 115.961 115.700 -0.214 0.000 2.370 225 S HA -0.139 4.330 4.470 -0.001 0.000 0.226 225 S C 1.903 176.381 174.600 -0.203 0.000 1.033 225 S CA 1.762 59.821 58.200 -0.235 0.000 1.011 225 S CB -0.287 62.676 63.200 -0.396 0.000 0.852 225 S HN 0.342 nan 8.310 nan 0.000 0.457 226 M N 0.506 119.973 119.600 -0.222 0.000 2.099 226 M HA -0.077 4.402 4.480 -0.001 0.000 0.262 226 M C 2.126 178.433 176.300 0.012 0.000 1.067 226 M CA 1.179 56.418 55.300 -0.103 0.000 1.124 226 M CB -0.593 31.984 32.600 -0.039 0.000 1.353 226 M HN 0.147 nan 8.290 nan 0.000 0.410 227 V N 0.311 120.268 119.914 0.071 0.000 2.490 227 V HA -0.263 3.856 4.120 -0.001 0.000 0.250 227 V C 1.609 177.830 176.094 0.211 0.000 1.061 227 V CA 1.712 64.117 62.300 0.174 0.000 1.064 227 V CB -0.791 31.222 31.823 0.318 0.000 0.670 227 V HN 0.398 nan 8.190 nan 0.000 0.461 228 D N -0.085 120.421 120.400 0.177 0.000 2.263 228 D HA -0.114 4.525 4.640 -0.001 0.000 0.208 228 D C 2.050 178.401 176.300 0.086 0.000 0.971 228 D CA 0.876 54.990 54.000 0.189 0.000 0.867 228 D CB -0.016 40.852 40.800 0.113 0.000 0.929 228 D HN 0.464 nan 8.370 nan 0.000 0.492 229 E N -0.358 119.870 120.200 0.047 0.000 2.474 229 E HA 0.125 4.475 4.350 -0.001 0.000 0.195 229 E C 1.011 177.632 176.600 0.035 0.000 1.039 229 E CA -0.127 56.285 56.400 0.019 0.000 0.881 229 E CB 0.882 30.576 29.700 -0.010 0.000 0.970 229 E HN 0.320 nan 8.360 nan 0.000 0.486 230 L N 0.000 121.262 121.223 0.065 0.000 2.949 230 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 230 L CA 0.000 54.879 54.840 0.065 0.000 0.813 230 L CB 0.000 42.108 42.059 0.082 0.000 0.961 230 L HN 0.000 nan 8.230 nan 0.000 0.502