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 1wqs_1_B DATA FIRST_RESID 1 DATA SEQUENCE APPTLWSRVV RFGSGWGFWV SPTVFITTTH VIPTGVREFF GEPIESIAIH DATA SEQUENCE RAGEFTQFRF SRKVRPDLTG MVLEEGcPEG VVcSILIKRD SGELLPLAVR DATA SEQUENCE MGAIASMKIQ GRLVHGQSGM LLTGANAKGM DLGTLPGDCG APYVYKRNND DATA SEQUENCE WVVcGVHAAA TKSGNTVVCA VQA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.628 177.584 0.073 0.000 1.274 1 A CA 0.000 52.070 52.037 0.054 0.000 0.836 1 A CB 0.000 19.166 19.000 0.277 0.000 0.831 2 P HA 0.319 nan 4.420 nan 0.000 0.231 2 P C -2.000 175.356 177.300 0.094 0.000 1.811 2 P CA -0.933 62.208 63.100 0.067 0.000 1.051 2 P CB -0.604 31.135 31.700 0.065 0.000 1.951 3 P HA -0.063 nan 4.420 nan 0.000 0.311 3 P C 0.368 177.719 177.300 0.085 0.000 1.543 3 P CA 0.342 63.524 63.100 0.137 0.000 0.766 3 P CB -0.551 31.268 31.700 0.198 0.000 1.711 4 T N -0.541 114.046 114.554 0.055 0.000 2.987 4 T HA -0.161 4.189 4.350 0.000 0.000 0.269 4 T C 1.256 175.940 174.700 -0.025 0.000 1.158 4 T CA 1.450 63.561 62.100 0.019 0.000 1.094 4 T CB -0.271 68.621 68.868 0.041 0.000 0.818 4 T HN 0.471 nan 8.240 nan 0.000 0.574 5 L N -4.116 117.086 121.223 -0.035 0.000 3.617 5 L HA 0.374 4.714 4.340 0.000 0.000 0.336 5 L C 1.451 178.226 176.870 -0.158 0.000 1.141 5 L CA -0.293 54.466 54.840 -0.135 0.000 1.225 5 L CB -0.215 41.660 42.059 -0.306 0.000 1.725 5 L HN 0.082 nan 8.230 nan 0.000 0.621 6 W N 1.987 123.265 121.300 -0.037 0.000 2.379 6 W HA -0.030 4.630 4.660 0.000 0.000 0.307 6 W C 2.276 178.807 176.519 0.020 0.000 1.200 6 W CA 2.006 59.339 57.345 -0.020 0.000 1.297 6 W CB 0.035 29.472 29.460 -0.038 0.000 1.140 6 W HN 0.191 nan 8.180 nan 0.000 0.507 7 S N 1.106 116.950 115.700 0.240 0.000 2.803 7 S HA 0.042 4.512 4.470 0.000 0.000 0.228 7 S C 1.013 175.678 174.600 0.109 0.000 0.953 7 S CA 0.054 58.360 58.200 0.178 0.000 0.983 7 S CB -0.528 62.757 63.200 0.143 0.000 0.784 7 S HN 0.301 nan 8.310 nan 0.000 0.498 8 R N 0.522 121.061 120.500 0.065 0.000 2.388 8 R HA 0.279 4.619 4.340 0.000 0.000 0.247 8 R C -0.403 175.959 176.300 0.103 0.000 0.931 8 R CA -0.048 56.056 56.100 0.006 0.000 1.082 8 R CB -0.343 29.756 30.300 -0.336 0.000 1.135 8 R HN 0.242 nan 8.270 nan 0.000 0.525 9 V N 2.197 122.241 119.914 0.218 0.000 2.384 9 V HA 0.362 4.482 4.120 0.000 0.000 0.287 9 V C -0.148 176.195 176.094 0.415 0.000 1.020 9 V CA -0.714 61.770 62.300 0.307 0.000 0.850 9 V CB 1.912 33.870 31.823 0.225 0.000 0.987 9 V HN 0.050 nan 8.190 nan 0.000 0.436 10 V N 2.814 123.037 119.914 0.515 0.000 3.078 10 V HA 0.641 4.761 4.120 0.000 0.000 0.311 10 V C -0.205 176.266 176.094 0.627 0.000 1.138 10 V CA -1.525 61.148 62.300 0.623 0.000 1.007 10 V CB 1.875 33.955 31.823 0.428 0.000 1.045 10 V HN 0.792 nan 8.190 nan 0.000 0.432 11 R N 1.140 121.772 120.500 0.220 0.000 2.570 11 R HA 0.319 4.659 4.340 0.000 0.000 0.277 11 R C -1.125 175.201 176.300 0.043 0.000 1.039 11 R CA 0.272 56.088 56.100 -0.473 0.000 1.065 11 R CB 0.201 30.125 30.300 -0.627 0.000 0.964 11 R HN 0.749 nan 8.270 nan 0.000 0.428 12 F N 5.476 125.297 119.950 -0.216 0.000 2.946 12 F HA 0.394 4.921 4.527 0.000 0.000 0.375 12 F C 0.175 175.905 175.800 -0.117 0.000 1.320 12 F CA 0.520 58.491 58.000 -0.049 0.000 1.181 12 F CB 0.770 39.825 39.000 0.090 0.000 2.051 12 F HN 0.794 nan 8.300 nan 0.000 0.622 13 G N 2.146 110.987 108.800 0.070 0.000 2.848 13 G HA2 -0.285 3.675 3.960 0.000 0.000 0.246 13 G HA3 -0.285 3.675 3.960 0.000 0.000 0.246 13 G C 1.002 175.894 174.900 -0.013 0.000 1.374 13 G CA 0.315 45.445 45.100 0.050 0.000 0.982 13 G HN 1.108 nan 8.290 nan 0.000 0.563 14 S N 0.749 116.455 115.700 0.011 0.000 2.461 14 S HA 0.475 4.945 4.470 0.000 0.000 0.228 14 S C 1.455 176.047 174.600 -0.013 0.000 1.005 14 S CA 1.613 59.821 58.200 0.014 0.000 0.942 14 S CB 0.166 63.398 63.200 0.053 0.000 0.776 14 S HN 1.993 nan 8.310 nan 0.000 0.514 15 G N -0.375 108.389 108.800 -0.061 0.000 3.264 15 G HA2 0.607 4.567 3.960 0.000 0.000 0.168 15 G HA3 0.607 4.567 3.960 0.000 0.000 0.168 15 G C -1.414 173.275 174.900 -0.352 0.000 1.145 15 G CA -1.052 43.988 45.100 -0.100 0.000 0.855 15 G HN 0.389 nan 8.290 nan 0.000 0.629 16 W N -1.966 119.352 121.300 0.031 0.000 3.055 16 W HA 0.709 5.369 4.660 0.000 0.000 0.340 16 W C 0.222 176.706 176.519 -0.057 0.000 1.180 16 W CA -0.119 57.268 57.345 0.069 0.000 1.077 16 W CB 1.964 31.459 29.460 0.058 0.000 1.479 16 W HN 0.850 nan 8.180 nan 0.000 0.593 17 G N 0.018 108.936 108.800 0.197 0.000 2.660 17 G HA2 0.628 4.589 3.960 0.000 0.000 0.290 17 G HA3 0.628 4.589 3.960 0.000 0.000 0.290 17 G C -2.606 172.135 174.900 -0.265 0.000 1.432 17 G CA -0.816 44.131 45.100 -0.255 0.000 0.807 17 G HN 0.422 nan 8.290 nan 0.000 0.485 18 F N -0.307 119.080 119.950 -0.937 0.000 2.565 18 F HA 0.674 5.201 4.527 0.000 0.000 0.313 18 F C -1.470 173.944 175.800 -0.644 0.000 1.091 18 F CA -1.368 56.286 58.000 -0.577 0.000 0.915 18 F CB 1.844 40.632 39.000 -0.353 0.000 1.208 18 F HN 0.459 nan 8.300 nan 0.000 0.453 19 W N 7.114 127.894 121.300 -0.868 0.000 2.360 19 W HA 0.398 5.058 4.660 0.000 0.000 0.344 19 W C 0.773 176.835 176.519 -0.761 0.000 1.025 19 W CA -0.591 56.448 57.345 -0.510 0.000 1.480 19 W CB 1.257 30.567 29.460 -0.249 0.000 1.350 19 W HN 0.469 nan 8.180 nan 0.000 0.382 20 V N 1.898 121.731 119.914 -0.135 0.000 2.951 20 V HA 0.101 4.221 4.120 0.000 0.000 0.255 20 V C 0.500 176.660 176.094 0.111 0.000 1.088 20 V CA 1.423 63.766 62.300 0.072 0.000 1.109 20 V CB 0.119 32.108 31.823 0.277 0.000 0.724 20 V HN 0.341 nan 8.190 nan 0.000 0.471 21 S N -1.234 114.577 115.700 0.184 0.000 2.587 21 S HA 0.488 4.958 4.470 0.000 0.000 0.269 21 S C -2.552 172.196 174.600 0.246 0.000 1.154 21 S CA -0.077 58.237 58.200 0.191 0.000 0.824 21 S CB 2.037 65.357 63.200 0.200 0.000 1.118 21 S HN 0.087 nan 8.310 nan 0.000 0.462 22 P HA -0.018 nan 4.420 nan 0.000 0.220 22 P C 1.432 178.795 177.300 0.106 0.000 1.152 22 P CA 1.272 64.350 63.100 -0.038 0.000 0.812 22 P CB -0.175 31.485 31.700 -0.066 0.000 0.792 23 T N -0.477 114.195 114.554 0.197 0.000 2.671 23 T HA 0.013 4.363 4.350 0.000 0.000 0.250 23 T C 1.025 176.012 174.700 0.478 0.000 1.068 23 T CA 0.994 63.265 62.100 0.285 0.000 1.177 23 T CB -1.063 67.923 68.868 0.197 0.000 0.876 23 T HN -0.199 nan 8.240 nan 0.000 0.405 24 V N 1.694 121.867 119.914 0.431 0.000 3.376 24 V HA 0.504 4.624 4.120 0.000 0.000 0.303 24 V C -0.074 176.418 176.094 0.664 0.000 1.100 24 V CA -0.540 62.059 62.300 0.500 0.000 1.126 24 V CB 0.028 32.062 31.823 0.351 0.000 1.085 24 V HN 0.606 nan 8.190 nan 0.000 0.480 25 F N 1.251 121.396 119.950 0.324 0.000 2.704 25 F HA 0.654 5.182 4.527 0.000 0.000 0.312 25 F C -1.748 174.048 175.800 -0.006 0.000 1.108 25 F CA -1.258 56.795 58.000 0.088 0.000 1.005 25 F CB 1.024 39.943 39.000 -0.135 0.000 1.277 25 F HN 0.287 nan 8.300 nan 0.000 0.445 26 I N 3.951 124.287 120.570 -0.390 0.000 2.433 26 I HA 0.787 4.957 4.170 0.000 0.000 0.292 26 I C -0.074 175.681 176.117 -0.604 0.000 1.001 26 I CA -0.229 60.954 61.300 -0.196 0.000 1.119 26 I CB 1.807 39.803 38.000 -0.007 0.000 1.289 26 I HN 0.732 nan 8.210 nan 0.000 0.438 27 T N 2.923 117.286 114.554 -0.319 0.000 2.733 27 T HA 0.422 4.772 4.350 0.000 0.000 0.312 27 T C -1.166 173.394 174.700 -0.233 0.000 1.590 27 T CA -0.473 61.383 62.100 -0.406 0.000 1.005 27 T CB 1.108 69.556 68.868 -0.700 0.000 1.528 27 T HN 0.479 nan 8.240 nan 0.000 0.496 28 T N 2.755 117.139 114.554 -0.283 0.000 2.743 28 T HA 0.283 4.633 4.350 0.000 0.000 0.293 28 T C 1.557 176.108 174.700 -0.247 0.000 0.945 28 T CA -0.218 61.748 62.100 -0.224 0.000 1.030 28 T CB 1.069 69.738 68.868 -0.332 0.000 0.912 28 T HN 0.705 nan 8.240 nan 0.000 0.483 29 T N 2.458 116.953 114.554 -0.098 0.000 2.620 29 T HA -0.248 4.103 4.350 0.000 0.000 0.267 29 T C 1.840 176.499 174.700 -0.069 0.000 1.044 29 T CA 1.899 63.962 62.100 -0.063 0.000 1.161 29 T CB -0.549 68.331 68.868 0.019 0.000 0.862 29 T HN 0.877 nan 8.240 nan 0.000 0.438 30 H N 0.206 119.269 119.070 -0.012 0.000 2.570 30 H HA 0.164 4.720 4.556 0.000 0.000 0.280 30 H C 1.756 177.081 175.328 -0.006 0.000 1.038 30 H CA 0.346 56.393 56.048 -0.002 0.000 1.186 30 H CB -0.439 29.324 29.762 0.001 0.000 1.339 30 H HN 0.275 nan 8.280 nan 0.000 0.615 31 V N 0.974 120.706 119.914 -0.303 0.000 3.621 31 V HA 0.121 4.241 4.120 0.000 0.000 0.263 31 V C 1.148 177.211 176.094 -0.052 0.000 1.272 31 V CA -0.212 61.952 62.300 -0.227 0.000 1.080 31 V CB 0.022 31.627 31.823 -0.363 0.000 0.816 31 V HN 0.183 nan 8.190 nan 0.000 0.451 32 I N 2.451 122.990 120.570 -0.052 0.000 2.932 32 I HA 0.027 4.197 4.170 0.000 0.000 0.295 32 I C -1.872 174.344 176.117 0.166 0.000 1.227 32 I CA -0.700 60.647 61.300 0.078 0.000 1.429 32 I CB -0.036 37.977 38.000 0.022 0.000 1.339 32 I HN 0.216 nan 8.210 nan 0.000 0.589 33 P HA 0.209 nan 4.420 nan 0.000 0.279 33 P C -1.113 176.284 177.300 0.163 0.000 1.239 33 P CA -0.463 62.747 63.100 0.183 0.000 0.789 33 P CB 0.820 32.618 31.700 0.164 0.000 0.933 34 T N -0.812 113.803 114.554 0.103 0.000 2.779 34 T HA 0.664 5.014 4.350 0.000 0.000 0.280 34 T C 0.680 175.408 174.700 0.048 0.000 0.987 34 T CA -0.229 61.918 62.100 0.077 0.000 0.966 34 T CB 1.552 70.457 68.868 0.063 0.000 0.933 34 T HN 0.624 nan 8.240 nan 0.000 0.442 35 G N 1.283 110.105 108.800 0.037 0.000 3.743 35 G HA2 0.249 4.209 3.960 0.000 0.000 0.220 35 G HA3 0.249 4.209 3.960 0.000 0.000 0.220 35 G C -0.211 174.678 174.900 -0.018 0.000 0.914 35 G CA 0.188 45.295 45.100 0.011 0.000 0.851 35 G HN 1.652 nan 8.290 nan 0.000 0.573 36 V N -0.427 119.468 119.914 -0.031 0.000 2.971 36 V HA 0.860 4.980 4.120 0.000 0.000 0.309 36 V C 0.351 176.273 176.094 -0.287 0.000 1.130 36 V CA -0.546 61.671 62.300 -0.139 0.000 0.964 36 V CB 1.969 33.682 31.823 -0.183 0.000 1.029 36 V HN 0.333 nan 8.190 nan 0.000 0.427 37 R N 2.699 123.029 120.500 -0.284 0.000 2.466 37 R HA 0.381 4.721 4.340 0.000 0.000 0.279 37 R C -0.240 175.822 176.300 -0.396 0.000 0.976 37 R CA 0.797 56.722 56.100 -0.291 0.000 1.081 37 R CB -0.409 29.793 30.300 -0.165 0.000 1.215 37 R HN 1.065 nan 8.270 nan 0.000 0.546 38 E N 0.459 120.277 120.200 -0.637 0.000 2.597 38 E HA 0.327 4.678 4.350 0.000 0.000 0.310 38 E C -1.857 174.361 176.600 -0.636 0.000 0.970 38 E CA -0.843 55.200 56.400 -0.594 0.000 0.819 38 E CB 0.335 29.885 29.700 -0.251 0.000 1.267 38 E HN 0.073 nan 8.360 nan 0.000 0.411 39 F N 3.084 122.989 119.950 -0.074 0.000 2.630 39 F HA 0.750 5.278 4.527 0.000 0.000 0.325 39 F C -1.159 174.673 175.800 0.053 0.000 1.184 39 F CA -2.103 55.786 58.000 -0.185 0.000 1.011 39 F CB 0.663 39.410 39.000 -0.421 0.000 1.268 39 F HN 0.404 nan 8.300 nan 0.000 0.480 40 F N 1.960 122.094 119.950 0.308 0.000 2.684 40 F HA 0.208 4.735 4.527 0.000 0.000 0.411 40 F C 1.301 177.177 175.800 0.127 0.000 1.084 40 F CA 0.327 58.441 58.000 0.191 0.000 1.400 40 F CB -1.215 37.936 39.000 0.253 0.000 1.859 40 F HN 1.429 nan 8.300 nan 0.000 0.705 41 G N 0.454 109.391 108.800 0.228 0.000 2.361 41 G HA2 -0.205 3.755 3.960 0.000 0.000 0.294 41 G HA3 -0.205 3.755 3.960 0.000 0.000 0.294 41 G C 0.141 175.123 174.900 0.136 0.000 1.004 41 G CA 0.926 46.103 45.100 0.129 0.000 0.870 41 G HN 0.450 nan 8.290 nan 0.000 0.510 42 E N -0.244 120.074 120.200 0.196 0.000 2.256 42 E HA 0.502 4.852 4.350 0.000 0.000 0.267 42 E C -2.237 174.414 176.600 0.086 0.000 0.892 42 E CA -2.526 53.985 56.400 0.185 0.000 0.775 42 E CB 1.513 31.422 29.700 0.348 0.000 1.207 42 E HN -0.032 nan 8.360 nan 0.000 0.420 43 P HA -0.079 nan 4.420 nan 0.000 0.255 43 P C 1.109 178.388 177.300 -0.034 0.000 1.173 43 P CA 0.116 63.207 63.100 -0.016 0.000 0.780 43 P CB 0.324 32.024 31.700 -0.000 0.000 0.758 44 I N 4.149 124.655 120.570 -0.107 0.000 2.623 44 I HA -0.235 3.935 4.170 0.000 0.000 0.261 44 I C 1.229 177.278 176.117 -0.114 0.000 1.204 44 I CA 1.837 63.055 61.300 -0.136 0.000 1.444 44 I CB -0.399 37.436 38.000 -0.275 0.000 1.094 44 I HN 0.257 nan 8.210 nan 0.000 0.451 45 E N 0.579 120.725 120.200 -0.091 0.000 2.230 45 E HA -0.090 4.260 4.350 0.000 0.000 0.192 45 E C 2.200 178.749 176.600 -0.084 0.000 0.987 45 E CA 1.165 57.514 56.400 -0.084 0.000 0.841 45 E CB -0.808 28.856 29.700 -0.059 0.000 0.783 45 E HN 0.648 nan 8.360 nan 0.000 0.481 46 S N 1.444 117.106 115.700 -0.063 0.000 2.419 46 S HA -0.107 4.363 4.470 0.000 0.000 0.235 46 S C 1.352 175.915 174.600 -0.062 0.000 1.019 46 S CA 0.545 58.725 58.200 -0.033 0.000 0.982 46 S CB -0.834 62.384 63.200 0.031 0.000 0.789 46 S HN 0.319 nan 8.310 nan 0.000 0.490 47 I N -0.761 119.706 120.570 -0.172 0.000 2.648 47 I HA 0.731 4.901 4.170 0.000 0.000 0.304 47 I C 0.195 176.088 176.117 -0.373 0.000 1.009 47 I CA -1.235 59.857 61.300 -0.347 0.000 1.114 47 I CB 1.855 39.407 38.000 -0.746 0.000 1.293 47 I HN 0.023 nan 8.210 nan 0.000 0.449 48 A N 5.779 128.343 122.820 -0.427 0.000 3.260 48 A HA 0.467 4.787 4.320 0.000 0.000 0.268 48 A C 0.387 177.479 177.584 -0.820 0.000 1.491 48 A CA -0.429 51.281 52.037 -0.545 0.000 1.181 48 A CB -1.077 17.629 19.000 -0.489 0.000 1.137 48 A HN 0.702 nan 8.150 nan 0.000 0.642 49 I N 1.995 122.122 120.570 -0.737 0.000 3.192 49 I HA -0.172 3.998 4.170 0.000 0.000 0.314 49 I C 0.413 176.252 176.117 -0.463 0.000 1.243 49 I CA 0.798 61.663 61.300 -0.725 0.000 1.404 49 I CB 0.239 37.871 38.000 -0.613 0.000 1.374 49 I HN 0.477 nan 8.210 nan 0.000 0.522 50 H N 6.768 125.729 119.070 -0.181 0.000 2.502 50 H HA 0.178 4.734 4.556 0.000 0.000 0.268 50 H C 0.451 175.642 175.328 -0.229 0.000 1.177 50 H CA -0.581 55.366 56.048 -0.167 0.000 0.961 50 H CB -0.145 29.544 29.762 -0.122 0.000 1.737 50 H HN 0.544 nan 8.280 nan 0.000 0.569 51 R N 1.525 121.952 120.500 -0.122 0.000 2.474 51 R HA 0.041 4.381 4.340 0.000 0.000 0.275 51 R C -0.408 175.817 176.300 -0.126 0.000 0.945 51 R CA 0.658 56.666 56.100 -0.152 0.000 1.115 51 R CB 0.244 30.497 30.300 -0.077 0.000 0.874 51 R HN 0.396 nan 8.270 nan 0.000 0.421 52 A N 4.374 127.108 122.820 -0.144 0.000 3.266 52 A HA 0.498 4.818 4.320 0.000 0.000 0.310 52 A C 0.501 178.092 177.584 0.013 0.000 1.066 52 A CA 0.161 52.159 52.037 -0.064 0.000 0.839 52 A CB 0.501 19.467 19.000 -0.056 0.000 1.192 52 A HN 1.217 nan 8.150 nan 0.000 0.496 53 G N 1.182 109.990 108.800 0.014 0.000 2.866 53 G HA2 -0.278 3.682 3.960 0.000 0.000 0.274 53 G HA3 -0.278 3.682 3.960 0.000 0.000 0.274 53 G C 0.699 175.645 174.900 0.078 0.000 1.413 53 G CA 0.856 45.984 45.100 0.046 0.000 0.997 53 G HN 1.007 nan 8.290 nan 0.000 0.559 54 E N -0.104 120.168 120.200 0.120 0.000 2.498 54 E HA 0.453 4.803 4.350 0.000 0.000 0.203 54 E C 0.326 177.021 176.600 0.159 0.000 1.013 54 E CA -0.369 56.109 56.400 0.130 0.000 0.927 54 E CB 0.144 29.927 29.700 0.138 0.000 1.012 54 E HN 0.393 nan 8.360 nan 0.000 0.482 55 F N 0.356 120.299 119.950 -0.011 0.000 2.440 55 F HA 0.674 5.201 4.527 0.000 0.000 0.328 55 F C -0.767 175.028 175.800 -0.009 0.000 1.070 55 F CA -0.946 57.036 58.000 -0.031 0.000 1.011 55 F CB 1.696 40.686 39.000 -0.016 0.000 1.226 55 F HN -0.214 nan 8.300 nan 0.000 0.491 56 T N 4.392 118.877 114.554 -0.115 0.000 3.798 56 T HA 0.171 4.521 4.350 0.000 0.000 0.339 56 T C -0.990 173.622 174.700 -0.146 0.000 0.967 56 T CA -0.613 61.321 62.100 -0.278 0.000 1.046 56 T CB 1.166 70.039 68.868 0.008 0.000 1.092 56 T HN 0.797 nan 8.240 nan 0.000 0.465 57 Q N 2.611 122.267 119.800 -0.241 0.000 2.199 57 Q HA 0.786 5.126 4.340 0.000 0.000 0.232 57 Q C -1.384 174.966 176.000 0.585 0.000 0.969 57 Q CA -0.743 55.158 55.803 0.163 0.000 0.925 57 Q CB 1.073 29.855 28.738 0.072 0.000 1.198 57 Q HN 0.660 nan 8.270 nan 0.000 0.494 58 F N 1.442 121.401 119.950 0.016 0.000 2.562 58 F HA 0.408 4.935 4.527 0.000 0.000 0.319 58 F C -0.090 175.695 175.800 -0.027 0.000 1.154 58 F CA -1.224 56.678 58.000 -0.163 0.000 0.931 58 F CB 1.718 40.565 39.000 -0.254 0.000 1.198 58 F HN 0.320 nan 8.300 nan 0.000 0.444 59 R N 4.537 124.997 120.500 -0.066 0.000 2.272 59 R HA 0.385 4.725 4.340 0.000 0.000 0.323 59 R C -1.588 174.724 176.300 0.020 0.000 1.002 59 R CA -0.864 55.277 56.100 0.069 0.000 0.900 59 R CB 0.103 30.405 30.300 0.005 0.000 1.151 59 R HN 0.471 nan 8.270 nan 0.000 0.507 60 F N 1.123 121.171 119.950 0.165 0.000 2.375 60 F HA 0.270 4.797 4.527 0.000 0.000 0.333 60 F C 0.991 176.857 175.800 0.111 0.000 1.104 60 F CA -0.009 58.082 58.000 0.151 0.000 1.149 60 F CB 1.474 40.628 39.000 0.256 0.000 1.190 60 F HN 0.361 nan 8.300 nan 0.000 0.533 61 S N 4.678 120.528 115.700 0.250 0.000 2.520 61 S HA 0.823 5.293 4.470 0.000 0.000 0.324 61 S C -0.479 174.223 174.600 0.171 0.000 1.069 61 S CA -0.763 57.535 58.200 0.163 0.000 1.121 61 S CB 0.867 64.127 63.200 0.101 0.000 0.971 61 S HN 0.726 nan 8.310 nan 0.000 0.463 62 R N 0.898 121.484 120.500 0.143 0.000 4.161 62 R HA 0.013 4.353 4.340 0.000 0.000 0.263 62 R C -1.666 174.651 176.300 0.027 0.000 0.956 62 R CA -0.575 55.579 56.100 0.091 0.000 1.014 62 R CB 0.741 31.116 30.300 0.126 0.000 1.296 62 R HN 0.705 nan 8.270 nan 0.000 0.586 63 K N 2.179 122.570 120.400 -0.016 0.000 2.166 63 K HA 0.087 4.407 4.320 0.000 0.000 0.273 63 K C 1.262 177.775 176.600 -0.145 0.000 1.095 63 K CA 0.001 56.246 56.287 -0.071 0.000 0.985 63 K CB 0.337 32.798 32.500 -0.064 0.000 1.172 63 K HN 0.419 nan 8.250 nan 0.000 0.401 64 V N -0.286 119.470 119.914 -0.263 0.000 3.212 64 V HA 0.214 4.334 4.120 0.000 0.000 0.244 64 V C 0.569 176.276 176.094 -0.645 0.000 1.151 64 V CA 0.064 62.100 62.300 -0.440 0.000 1.119 64 V CB -0.036 31.410 31.823 -0.630 0.000 0.838 64 V HN 0.516 nan 8.190 nan 0.000 0.470 65 R N 0.979 121.086 120.500 -0.654 0.000 2.855 65 R HA 0.470 4.810 4.340 0.000 0.000 0.261 65 R C -2.575 173.520 176.300 -0.342 0.000 1.826 65 R CA -1.002 54.721 56.100 -0.628 0.000 1.435 65 R CB 1.862 31.512 30.300 -1.083 0.000 1.383 65 R HN 0.227 nan 8.270 nan 0.000 0.583 66 P HA -0.026 nan 4.420 nan 0.000 0.245 66 P C -0.088 177.140 177.300 -0.119 0.000 1.206 66 P CA 0.681 63.700 63.100 -0.135 0.000 0.781 66 P CB 0.386 32.021 31.700 -0.109 0.000 0.994 67 D N -0.718 119.588 120.400 -0.156 0.000 2.349 67 D HA 0.009 4.649 4.640 0.000 0.000 0.215 67 D C 0.502 176.731 176.300 -0.118 0.000 1.016 67 D CA 0.288 54.212 54.000 -0.126 0.000 0.870 67 D CB 0.176 40.898 40.800 -0.130 0.000 0.917 67 D HN 0.208 nan 8.370 nan 0.000 0.524 68 L N 0.885 122.025 121.223 -0.137 0.000 2.334 68 L HA 0.353 4.693 4.340 0.000 0.000 0.272 68 L C 0.555 177.398 176.870 -0.044 0.000 1.020 68 L CA -0.906 53.874 54.840 -0.099 0.000 0.812 68 L CB 1.891 43.867 42.059 -0.139 0.000 1.264 68 L HN -0.245 nan 8.230 nan 0.000 0.439 69 T N -0.312 114.234 114.554 -0.012 0.000 2.771 69 T HA 0.502 4.852 4.350 0.000 0.000 0.290 69 T C 0.232 174.952 174.700 0.033 0.000 1.005 69 T CA -0.404 61.708 62.100 0.019 0.000 0.944 69 T CB 1.110 70.004 68.868 0.042 0.000 1.147 69 T HN 0.750 nan 8.240 nan 0.000 0.534 70 G N 0.027 108.862 108.800 0.059 0.000 2.461 70 G HA2 0.601 4.561 3.960 0.000 0.000 0.323 70 G HA3 0.601 4.561 3.960 0.000 0.000 0.323 70 G C -1.084 173.876 174.900 0.100 0.000 1.229 70 G CA -0.734 44.416 45.100 0.083 0.000 0.941 70 G HN 0.654 nan 8.290 nan 0.000 0.477 71 M N 2.620 122.295 119.600 0.125 0.000 2.363 71 M HA 0.435 4.915 4.480 0.000 0.000 0.343 71 M C 0.166 176.546 176.300 0.134 0.000 1.165 71 M CA -0.632 54.755 55.300 0.144 0.000 1.046 71 M CB 1.674 34.391 32.600 0.196 0.000 1.648 71 M HN 0.255 nan 8.290 nan 0.000 0.452 72 V N 4.406 124.384 119.914 0.106 0.000 3.032 72 V HA 0.072 4.193 4.120 0.000 0.000 0.307 72 V C -0.451 175.695 176.094 0.086 0.000 1.097 72 V CA 0.035 62.380 62.300 0.075 0.000 1.191 72 V CB 1.123 32.964 31.823 0.029 0.000 0.964 72 V HN 0.709 nan 8.190 nan 0.000 0.494 73 L N 4.252 125.524 121.223 0.081 0.000 2.676 73 L HA 0.611 4.952 4.340 0.000 0.000 0.262 73 L C -0.856 176.059 176.870 0.073 0.000 0.965 73 L CA -0.625 54.266 54.840 0.083 0.000 0.920 73 L CB 1.466 43.600 42.059 0.125 0.000 1.260 73 L HN 0.722 nan 8.230 nan 0.000 0.422 74 E N 2.537 122.775 120.200 0.063 0.000 2.312 74 E HA 0.380 4.731 4.350 0.000 0.000 0.259 74 E C 0.618 177.253 176.600 0.057 0.000 1.122 74 E CA 0.348 56.789 56.400 0.069 0.000 0.922 74 E CB 1.004 30.752 29.700 0.081 0.000 1.109 74 E HN 0.702 nan 8.360 nan 0.000 0.442 75 E N 0.851 121.086 120.200 0.058 0.000 2.005 75 E HA -0.044 4.306 4.350 0.000 0.000 0.198 75 E C 0.823 177.433 176.600 0.016 0.000 1.010 75 E CA 1.322 57.751 56.400 0.048 0.000 0.825 75 E CB -0.220 29.511 29.700 0.052 0.000 0.769 75 E HN 0.555 nan 8.360 nan 0.000 0.456 76 G N -0.600 108.215 108.800 0.024 0.000 3.257 76 G HA2 0.462 4.423 3.960 0.000 0.000 0.205 76 G HA3 0.462 4.423 3.960 0.000 0.000 0.205 76 G C -1.220 173.697 174.900 0.029 0.000 1.234 76 G CA -0.475 44.624 45.100 -0.001 0.000 0.918 76 G HN 0.330 nan 8.290 nan 0.000 0.602 77 c N 1.127 119.717 118.600 -0.016 0.000 2.712 77 c HA 0.712 5.282 4.570 0.000 0.000 0.308 77 c C -2.159 171.896 174.090 -0.058 0.000 1.201 77 c CA -0.949 55.340 56.329 -0.066 0.000 1.554 77 c CB 1.939 44.280 42.510 -0.282 0.000 2.117 77 c HN 0.605 nan 8.230 nan 0.000 0.480 78 P HA 0.115 nan 4.420 nan 0.000 0.272 78 P C -0.686 176.578 177.300 -0.061 0.000 1.230 78 P CA 0.188 63.269 63.100 -0.032 0.000 0.788 78 P CB 0.672 32.368 31.700 -0.008 0.000 0.949 79 E N -0.197 119.979 120.200 -0.040 0.000 2.290 79 E HA 0.335 4.685 4.350 0.000 0.000 0.277 79 E C 0.892 177.464 176.600 -0.046 0.000 1.035 79 E CA 0.509 56.883 56.400 -0.044 0.000 0.873 79 E CB 0.005 29.687 29.700 -0.029 0.000 1.029 79 E HN 0.785 nan 8.360 nan 0.000 0.419 80 G N 2.794 111.560 108.800 -0.057 0.000 2.699 80 G HA2 -0.251 3.709 3.960 0.000 0.000 0.198 80 G HA3 -0.251 3.709 3.960 0.000 0.000 0.198 80 G C 0.230 175.089 174.900 -0.069 0.000 1.033 80 G CA -0.116 44.953 45.100 -0.052 0.000 0.728 80 G HN 0.603 nan 8.290 nan 0.000 0.484 81 V N 2.091 121.943 119.914 -0.103 0.000 3.032 81 V HA 0.463 4.583 4.120 0.000 0.000 0.307 81 V C 0.508 176.511 176.094 -0.151 0.000 1.097 81 V CA 0.456 62.665 62.300 -0.151 0.000 1.191 81 V CB 1.525 33.182 31.823 -0.276 0.000 0.964 81 V HN 0.682 nan 8.190 nan 0.000 0.494 82 V N 7.118 126.954 119.914 -0.129 0.000 2.326 82 V HA 0.341 4.461 4.120 0.000 0.000 0.281 82 V C 0.265 176.298 176.094 -0.103 0.000 1.015 82 V CA -0.578 61.663 62.300 -0.098 0.000 0.823 82 V CB 0.627 32.418 31.823 -0.055 0.000 1.009 82 V HN 1.077 nan 8.190 nan 0.000 0.436 83 c N 2.897 121.416 118.600 -0.134 0.000 2.365 83 c HA 0.774 5.344 4.570 0.000 0.000 0.374 83 c C 0.866 174.893 174.090 -0.104 0.000 1.318 83 c CA -0.332 55.937 56.329 -0.100 0.000 2.239 83 c CB 1.541 43.978 42.510 -0.122 0.000 2.144 83 c HN 0.824 nan 8.230 nan 0.000 0.581 84 S N 0.365 115.990 115.700 -0.124 0.000 2.568 84 S HA 0.708 5.178 4.470 0.000 0.000 0.293 84 S C -0.852 173.527 174.600 -0.368 0.000 1.089 84 S CA -0.410 57.679 58.200 -0.185 0.000 0.945 84 S CB 1.511 64.657 63.200 -0.091 0.000 1.077 84 S HN 0.733 nan 8.310 nan 0.000 0.485 85 I N 1.107 121.419 120.570 -0.429 0.000 2.436 85 I HA 0.473 4.643 4.170 0.000 0.000 0.289 85 I C -1.586 174.339 176.117 -0.321 0.000 1.010 85 I CA -1.079 59.891 61.300 -0.549 0.000 1.098 85 I CB 0.755 38.233 38.000 -0.871 0.000 1.266 85 I HN 0.338 nan 8.210 nan 0.000 0.434 86 L N 8.581 129.568 121.223 -0.394 0.000 2.356 86 L HA 0.391 4.731 4.340 0.000 0.000 0.282 86 L C -0.099 176.658 176.870 -0.188 0.000 1.132 86 L CA -0.141 54.380 54.840 -0.531 0.000 0.923 86 L CB -0.096 41.389 42.059 -0.956 0.000 1.278 86 L HN 0.502 nan 8.230 nan 0.000 0.436 87 I N 3.247 123.915 120.570 0.164 0.000 2.359 87 I HA 0.331 4.501 4.170 0.000 0.000 0.294 87 I C 0.489 176.582 176.117 -0.040 0.000 0.987 87 I CA -0.531 60.759 61.300 -0.017 0.000 1.225 87 I CB 1.443 39.424 38.000 -0.032 0.000 1.366 87 I HN 0.434 nan 8.210 nan 0.000 0.466 88 K N 5.309 125.405 120.400 -0.508 0.000 2.208 88 K HA 0.716 5.036 4.320 0.000 0.000 0.247 88 K C -0.456 175.858 176.600 -0.477 0.000 0.953 88 K CA -0.867 55.115 56.287 -0.508 0.000 0.837 88 K CB 2.549 34.636 32.500 -0.688 0.000 1.131 88 K HN 0.347 nan 8.250 nan 0.000 0.431 89 R N 0.038 120.463 120.500 -0.125 0.000 3.076 89 R HA 0.200 4.541 4.340 0.000 0.000 0.239 89 R C 0.070 176.494 176.300 0.206 0.000 1.392 89 R CA -0.327 55.825 56.100 0.088 0.000 1.044 89 R CB 0.543 30.857 30.300 0.024 0.000 1.389 89 R HN 0.560 nan 8.270 nan 0.000 0.498 90 D N -0.863 119.648 120.400 0.185 0.000 2.110 90 D HA -0.028 4.612 4.640 0.000 0.000 0.202 90 D C 0.794 177.149 176.300 0.092 0.000 0.975 90 D CA 1.498 55.592 54.000 0.157 0.000 0.839 90 D CB -0.055 40.822 40.800 0.129 0.000 0.996 90 D HN 0.400 nan 8.370 nan 0.000 0.464 91 S N -0.046 115.685 115.700 0.051 0.000 2.805 91 S HA 0.215 4.685 4.470 0.000 0.000 0.230 91 S C 1.352 175.964 174.600 0.019 0.000 0.968 91 S CA 0.544 58.764 58.200 0.032 0.000 0.976 91 S CB -0.539 62.668 63.200 0.011 0.000 0.787 91 S HN 0.436 nan 8.310 nan 0.000 0.533 92 G N 1.719 110.539 108.800 0.033 0.000 2.333 92 G HA2 -0.254 3.706 3.960 0.000 0.000 0.296 92 G HA3 -0.254 3.706 3.960 0.000 0.000 0.296 92 G C -0.317 174.530 174.900 -0.088 0.000 1.059 92 G CA -0.219 44.885 45.100 0.006 0.000 1.050 92 G HN 0.565 nan 8.290 nan 0.000 0.508 93 E N -1.151 118.985 120.200 -0.107 0.000 2.343 93 E HA 0.518 4.868 4.350 0.000 0.000 0.269 93 E C -0.109 176.321 176.600 -0.283 0.000 1.047 93 E CA -0.552 55.752 56.400 -0.160 0.000 0.874 93 E CB 0.778 30.418 29.700 -0.100 0.000 1.033 93 E HN 0.175 nan 8.360 nan 0.000 0.409 94 L N 3.505 124.464 121.223 -0.439 0.000 2.343 94 L HA 0.287 4.627 4.340 0.000 0.000 0.278 94 L C -0.921 175.633 176.870 -0.527 0.000 0.996 94 L CA -0.304 54.024 54.840 -0.854 0.000 0.831 94 L CB 1.346 42.439 42.059 -1.611 0.000 1.232 94 L HN 0.359 nan 8.230 nan 0.000 0.413 95 L N 7.001 128.069 121.223 -0.259 0.000 2.387 95 L HA 0.626 4.966 4.340 0.000 0.000 0.259 95 L C -2.409 174.550 176.870 0.147 0.000 1.050 95 L CA -1.405 53.413 54.840 -0.036 0.000 0.922 95 L CB 0.905 42.936 42.059 -0.046 0.000 1.280 95 L HN 0.289 nan 8.230 nan 0.000 0.449 96 P HA 0.282 nan 4.420 nan 0.000 0.285 96 P C -1.219 176.106 177.300 0.040 0.000 1.259 96 P CA -0.205 63.013 63.100 0.196 0.000 0.794 96 P CB 1.505 33.358 31.700 0.256 0.000 0.940 97 L N 2.173 123.369 121.223 -0.045 0.000 2.406 97 L HA 0.490 4.830 4.340 0.000 0.000 0.272 97 L C 0.473 177.271 176.870 -0.120 0.000 0.980 97 L CA -1.161 53.632 54.840 -0.078 0.000 0.831 97 L CB 2.044 44.041 42.059 -0.104 0.000 1.253 97 L HN 0.374 nan 8.230 nan 0.000 0.406 98 A N 3.710 126.480 122.820 -0.083 0.000 2.546 98 A HA 0.413 4.733 4.320 0.000 0.000 0.243 98 A C -0.190 177.325 177.584 -0.115 0.000 1.063 98 A CA 0.153 52.137 52.037 -0.088 0.000 0.757 98 A CB 0.178 19.147 19.000 -0.052 0.000 0.991 98 A HN 0.429 nan 8.150 nan 0.000 0.503 99 V N 3.944 123.777 119.914 -0.136 0.000 2.483 99 V HA 0.402 4.522 4.120 0.000 0.000 0.297 99 V C 0.267 176.315 176.094 -0.078 0.000 1.027 99 V CA -0.596 61.632 62.300 -0.121 0.000 0.855 99 V CB 1.525 33.240 31.823 -0.179 0.000 0.995 99 V HN 0.961 nan 8.190 nan 0.000 0.424 100 R N 4.863 125.329 120.500 -0.056 0.000 2.205 100 R HA 0.463 4.803 4.340 0.000 0.000 0.342 100 R C -0.255 176.019 176.300 -0.043 0.000 1.058 100 R CA -0.718 55.350 56.100 -0.053 0.000 0.904 100 R CB 0.534 30.807 30.300 -0.045 0.000 1.089 100 R HN 0.550 nan 8.270 nan 0.000 0.471 101 M N 3.306 122.871 119.600 -0.057 0.000 2.238 101 M HA 0.164 4.644 4.480 0.000 0.000 0.350 101 M C 0.847 177.119 176.300 -0.046 0.000 1.321 101 M CA 0.145 55.417 55.300 -0.047 0.000 1.097 101 M CB 0.881 33.436 32.600 -0.076 0.000 1.713 101 M HN 0.781 nan 8.290 nan 0.000 0.455 102 G N 1.934 110.712 108.800 -0.037 0.000 2.630 102 G HA2 0.730 4.690 3.960 0.000 0.000 0.223 102 G HA3 0.730 4.690 3.960 0.000 0.000 0.223 102 G C -0.537 174.339 174.900 -0.041 0.000 1.434 102 G CA -0.195 44.882 45.100 -0.038 0.000 1.057 102 G HN 0.887 nan 8.290 nan 0.000 0.570 103 A N -1.159 121.637 122.820 -0.040 0.000 2.240 103 A HA 0.653 4.973 4.320 0.000 0.000 0.292 103 A C 0.043 177.597 177.584 -0.049 0.000 1.121 103 A CA -0.412 51.603 52.037 -0.037 0.000 0.851 103 A CB 0.299 19.279 19.000 -0.033 0.000 1.167 103 A HN 0.540 nan 8.150 nan 0.000 0.503 104 I N -1.208 119.338 120.570 -0.039 0.000 2.437 104 I HA 0.752 4.922 4.170 0.000 0.000 0.298 104 I C 0.323 176.381 176.117 -0.098 0.000 0.984 104 I CA -0.253 61.017 61.300 -0.050 0.000 1.214 104 I CB 0.188 38.209 38.000 0.034 0.000 1.365 104 I HN 0.963 nan 8.210 nan 0.000 0.469 105 A N 3.727 126.387 122.820 -0.266 0.000 2.452 105 A HA 0.655 4.975 4.320 0.000 0.000 0.294 105 A C -1.086 176.198 177.584 -0.501 0.000 1.010 105 A CA -0.621 51.244 52.037 -0.286 0.000 0.613 105 A CB 0.591 19.502 19.000 -0.149 0.000 1.363 105 A HN 0.674 nan 8.150 nan 0.000 0.463 106 S N -0.077 115.443 115.700 -0.301 0.000 2.578 106 S HA 0.906 5.376 4.470 0.000 0.000 0.301 106 S C -0.230 174.300 174.600 -0.117 0.000 1.091 106 S CA -0.409 57.652 58.200 -0.232 0.000 1.032 106 S CB 1.245 64.396 63.200 -0.082 0.000 1.064 106 S HN 1.094 nan 8.310 nan 0.000 0.508 107 M N -0.232 119.321 119.600 -0.078 0.000 2.682 107 M HA 0.581 5.062 4.480 0.000 0.000 0.272 107 M C -1.898 174.385 176.300 -0.028 0.000 1.232 107 M CA -1.036 54.235 55.300 -0.049 0.000 0.849 107 M CB 1.522 34.088 32.600 -0.057 0.000 1.695 107 M HN 0.212 nan 8.290 nan 0.000 0.481 108 K N 1.136 121.522 120.400 -0.022 0.000 2.244 108 K HA 0.474 4.794 4.320 0.000 0.000 0.263 108 K C -0.309 176.284 176.600 -0.012 0.000 1.103 108 K CA 0.036 56.315 56.287 -0.015 0.000 0.966 108 K CB 0.062 32.555 32.500 -0.012 0.000 1.429 108 K HN 0.556 nan 8.250 nan 0.000 0.434 109 I N 1.110 121.673 120.570 -0.011 0.000 2.834 109 I HA -0.075 4.095 4.170 0.000 0.000 0.239 109 I C 0.564 176.679 176.117 -0.003 0.000 1.073 109 I CA 0.614 61.911 61.300 -0.005 0.000 1.459 109 I CB 0.202 38.202 38.000 0.001 0.000 1.288 109 I HN 0.436 nan 8.210 nan 0.000 0.455 110 Q N 0.166 119.961 119.800 -0.007 0.000 2.719 110 Q HA 0.547 4.887 4.340 0.000 0.000 0.376 110 Q C 0.640 176.633 176.000 -0.013 0.000 0.856 110 Q CA 0.151 55.950 55.803 -0.006 0.000 1.038 110 Q CB 0.918 29.656 28.738 -0.000 0.000 1.418 110 Q HN 0.425 nan 8.270 nan 0.000 0.395 111 G N 2.143 110.938 108.800 -0.010 0.000 4.039 111 G HA2 -0.417 3.543 3.960 0.000 0.000 0.220 111 G HA3 -0.417 3.543 3.960 0.000 0.000 0.220 111 G C 0.470 175.362 174.900 -0.013 0.000 1.391 111 G CA 0.228 45.322 45.100 -0.010 0.000 0.920 111 G HN 0.583 nan 8.290 nan 0.000 0.599 112 R N 0.862 121.350 120.500 -0.021 0.000 2.973 112 R HA 0.392 4.732 4.340 0.000 0.000 0.277 112 R C 0.448 176.740 176.300 -0.013 0.000 1.000 112 R CA 0.434 56.521 56.100 -0.021 0.000 1.175 112 R CB 0.356 30.632 30.300 -0.041 0.000 1.113 112 R HN 0.592 nan 8.270 nan 0.000 0.495 113 L N 1.165 122.385 121.223 -0.005 0.000 2.276 113 L HA 0.339 4.679 4.340 0.000 0.000 0.286 113 L C -1.255 175.623 176.870 0.014 0.000 1.024 113 L CA -0.869 53.974 54.840 0.005 0.000 0.826 113 L CB 1.292 43.361 42.059 0.015 0.000 1.211 113 L HN 0.335 nan 8.230 nan 0.000 0.422 114 V N 4.134 124.050 119.914 0.003 0.000 2.357 114 V HA 0.329 4.449 4.120 0.000 0.000 0.284 114 V C -0.162 175.928 176.094 -0.007 0.000 1.018 114 V CA -0.694 61.615 62.300 0.015 0.000 0.841 114 V CB 1.006 32.831 31.823 0.004 0.000 0.991 114 V HN 0.623 nan 8.190 nan 0.000 0.437 115 H N 3.293 122.370 119.070 0.011 0.000 2.517 115 H HA 0.791 5.347 4.556 0.000 0.000 0.317 115 H C 0.138 175.466 175.328 0.000 0.000 1.080 115 H CA 0.710 56.762 56.048 0.007 0.000 1.301 115 H CB 1.613 31.383 29.762 0.014 0.000 1.425 115 H HN 0.912 nan 8.280 nan 0.000 0.471 116 G N 3.138 111.893 108.800 -0.075 0.000 2.340 116 G HA2 0.124 4.084 3.960 0.000 0.000 0.299 116 G HA3 0.124 4.084 3.960 0.000 0.000 0.299 116 G C -1.560 173.286 174.900 -0.089 0.000 1.291 116 G CA -0.868 44.240 45.100 0.012 0.000 0.841 116 G HN 0.608 nan 8.290 nan 0.000 0.500 117 Q N 0.673 120.410 119.800 -0.105 0.000 2.360 117 Q HA 0.574 4.914 4.340 0.000 0.000 0.254 117 Q C 0.605 176.537 176.000 -0.113 0.000 0.975 117 Q CA -0.075 55.664 55.803 -0.107 0.000 0.912 117 Q CB 0.977 29.654 28.738 -0.102 0.000 1.212 117 Q HN 1.038 nan 8.270 nan 0.000 0.452 118 S N 2.618 118.267 115.700 -0.085 0.000 2.576 118 S HA 0.690 5.160 4.470 0.000 0.000 0.272 118 S C 0.340 174.922 174.600 -0.030 0.000 1.352 118 S CA 0.157 58.323 58.200 -0.057 0.000 1.021 118 S CB 0.876 64.042 63.200 -0.057 0.000 0.887 118 S HN 1.046 nan 8.310 nan 0.000 0.542 119 G N 0.468 109.262 108.800 -0.010 0.000 2.556 119 G HA2 0.480 4.440 3.960 0.000 0.000 0.294 119 G HA3 0.480 4.440 3.960 0.000 0.000 0.294 119 G C -1.630 173.269 174.900 -0.000 0.000 1.516 119 G CA -0.984 44.120 45.100 0.007 0.000 0.824 119 G HN 0.788 nan 8.290 nan 0.000 0.535 120 M N 1.023 120.614 119.600 -0.015 0.000 2.311 120 M HA 0.548 5.028 4.480 0.000 0.000 0.325 120 M C -0.511 175.765 176.300 -0.040 0.000 1.061 120 M CA -0.853 54.431 55.300 -0.027 0.000 0.957 120 M CB 1.843 34.427 32.600 -0.026 0.000 1.646 120 M HN 0.426 nan 8.290 nan 0.000 0.434 121 L N 3.316 124.511 121.223 -0.048 0.000 2.426 121 L HA 0.080 4.420 4.340 0.000 0.000 0.271 121 L C 0.510 177.349 176.870 -0.050 0.000 1.169 121 L CA 0.479 55.282 54.840 -0.062 0.000 0.836 121 L CB 0.778 42.798 42.059 -0.065 0.000 1.112 121 L HN 0.720 nan 8.230 nan 0.000 0.465 122 L N 1.565 122.757 121.223 -0.052 0.000 2.591 122 L HA 0.083 4.423 4.340 0.000 0.000 0.228 122 L C 1.085 177.935 176.870 -0.033 0.000 1.133 122 L CA 0.554 55.371 54.840 -0.039 0.000 0.880 122 L CB -0.823 41.214 42.059 -0.036 0.000 1.033 122 L HN 0.779 nan 8.230 nan 0.000 0.450 123 T N -1.737 112.795 114.554 -0.036 0.000 3.688 123 T HA 0.508 4.859 4.350 0.000 0.000 0.307 123 T C 1.310 175.994 174.700 -0.026 0.000 1.382 123 T CA -0.032 62.051 62.100 -0.029 0.000 1.136 123 T CB -0.372 68.477 68.868 -0.032 0.000 1.207 123 T HN 0.348 nan 8.240 nan 0.000 0.854 124 G N 2.700 111.486 108.800 -0.023 0.000 2.572 124 G HA2 -0.147 3.813 3.960 0.000 0.000 0.547 124 G HA3 -0.147 3.813 3.960 0.000 0.000 0.547 124 G C 0.955 175.842 174.900 -0.022 0.000 1.354 124 G CA 0.711 45.799 45.100 -0.020 0.000 0.935 124 G HN 1.127 nan 8.290 nan 0.000 0.528 125 A N -0.359 122.450 122.820 -0.018 0.000 3.272 125 A HA 0.469 4.789 4.320 0.000 0.000 0.201 125 A C 1.076 178.651 177.584 -0.015 0.000 2.039 125 A CA 0.874 52.901 52.037 -0.017 0.000 0.955 125 A CB -0.764 18.228 19.000 -0.013 0.000 1.292 125 A HN 0.989 nan 8.150 nan 0.000 0.453 126 N N 0.404 119.097 118.700 -0.011 0.000 2.036 126 N HA 0.229 4.969 4.740 0.000 0.000 0.288 126 N C -0.450 175.055 175.510 -0.007 0.000 1.293 126 N CA 0.502 53.547 53.050 -0.008 0.000 0.808 126 N CB 0.157 38.641 38.487 -0.005 0.000 1.040 126 N HN 0.695 nan 8.380 nan 0.000 0.489 127 A N 2.679 125.496 122.820 -0.004 0.000 2.318 127 A HA 0.524 4.844 4.320 0.000 0.000 0.324 127 A C -0.530 177.058 177.584 0.006 0.000 1.170 127 A CA -0.743 51.295 52.037 0.001 0.000 0.810 127 A CB 0.933 19.935 19.000 0.003 0.000 1.198 127 A HN 0.579 nan 8.150 nan 0.000 0.484 128 K N 2.539 122.944 120.400 0.007 0.000 2.701 128 K HA 0.582 4.902 4.320 0.000 0.000 0.212 128 K C 0.247 176.854 176.600 0.012 0.000 1.035 128 K CA 0.149 56.441 56.287 0.009 0.000 1.048 128 K CB -0.006 32.498 32.500 0.006 0.000 1.234 128 K HN 2.245 nan 8.250 nan 0.000 0.540 129 G N 3.048 111.858 108.800 0.017 0.000 2.498 129 G HA2 -0.251 3.709 3.960 0.000 0.000 0.251 129 G HA3 -0.251 3.709 3.960 0.000 0.000 0.251 129 G C -0.631 174.282 174.900 0.021 0.000 1.170 129 G CA 0.216 45.328 45.100 0.020 0.000 0.944 129 G HN 0.798 nan 8.290 nan 0.000 0.567 130 M N 0.590 120.201 119.600 0.018 0.000 2.158 130 M HA 0.794 5.274 4.480 0.000 0.000 0.326 130 M C -0.309 175.991 176.300 -0.000 0.000 1.014 130 M CA 0.024 55.333 55.300 0.015 0.000 0.961 130 M CB 0.779 33.394 32.600 0.026 0.000 1.327 130 M HN 0.615 nan 8.290 nan 0.000 0.393 131 D N 0.997 121.394 120.400 -0.005 0.000 2.435 131 D HA 0.094 4.734 4.640 0.000 0.000 0.159 131 D C 0.755 177.044 176.300 -0.019 0.000 1.452 131 D CA -0.292 53.699 54.000 -0.014 0.000 1.417 131 D CB 0.170 40.963 40.800 -0.011 0.000 2.058 131 D HN 0.272 nan 8.370 nan 0.000 0.311 132 L N 0.742 121.955 121.223 -0.017 0.000 2.513 132 L HA 0.571 4.911 4.340 0.000 0.000 0.222 132 L C 1.070 177.922 176.870 -0.030 0.000 1.096 132 L CA 0.778 55.604 54.840 -0.023 0.000 0.857 132 L CB 0.159 42.206 42.059 -0.019 0.000 1.026 132 L HN 0.359 nan 8.230 nan 0.000 0.469 133 G N -1.985 106.800 108.800 -0.024 0.000 2.949 133 G HA2 0.445 4.405 3.960 0.000 0.000 0.285 133 G HA3 0.445 4.405 3.960 0.000 0.000 0.285 133 G C -0.989 173.897 174.900 -0.023 0.000 1.395 133 G CA -0.257 44.824 45.100 -0.033 0.000 0.901 133 G HN -0.206 nan 8.290 nan 0.000 0.519 134 T N 0.122 114.656 114.554 -0.033 0.000 2.910 134 T HA 0.570 4.920 4.350 0.000 0.000 0.293 134 T C -0.039 174.703 174.700 0.071 0.000 1.015 134 T CA 0.064 62.163 62.100 -0.001 0.000 1.094 134 T CB 0.237 69.049 68.868 -0.093 0.000 0.968 134 T HN 0.317 nan 8.240 nan 0.000 0.521 135 L N 4.410 125.713 121.223 0.134 0.000 2.323 135 L HA 0.410 4.750 4.340 0.000 0.000 0.265 135 L C -1.629 175.359 176.870 0.197 0.000 1.012 135 L CA -2.543 52.383 54.840 0.143 0.000 0.820 135 L CB 1.422 43.553 42.059 0.120 0.000 1.334 135 L HN 0.367 nan 8.230 nan 0.000 0.427 136 P HA -0.229 nan 4.420 nan 0.000 0.222 136 P C 1.115 178.513 177.300 0.163 0.000 1.155 136 P CA 1.672 64.859 63.100 0.144 0.000 0.890 136 P CB 0.131 31.895 31.700 0.106 0.000 0.790 137 G N -1.692 107.217 108.800 0.182 0.000 3.262 137 G HA2 -0.049 3.911 3.960 0.000 0.000 0.228 137 G HA3 -0.049 3.911 3.960 0.000 0.000 0.228 137 G C 0.157 175.256 174.900 0.332 0.000 1.197 137 G CA -0.006 45.230 45.100 0.227 0.000 0.819 137 G HN 0.167 nan 8.290 nan 0.000 0.531 138 D N 0.246 120.802 120.400 0.262 0.000 2.615 138 D HA 0.180 4.821 4.640 0.000 0.000 0.236 138 D C 0.494 176.856 176.300 0.102 0.000 1.233 138 D CA -0.293 53.876 54.000 0.280 0.000 0.829 138 D CB 0.089 41.085 40.800 0.327 0.000 1.024 138 D HN 0.094 nan 8.370 nan 0.000 0.490 139 C N -0.576 118.760 119.300 0.059 0.000 2.534 139 C HA 0.645 5.105 4.460 0.000 0.000 0.385 139 C C 1.903 176.863 174.990 -0.049 0.000 1.264 139 C CA 0.209 59.112 59.018 -0.191 0.000 2.342 139 C CB 0.686 28.295 27.740 -0.219 0.000 2.564 139 C HN 0.670 nan 8.230 nan 0.000 0.603 140 G N 0.583 109.308 108.800 -0.126 0.000 2.259 140 G HA2 0.007 3.967 3.960 0.000 0.000 0.217 140 G HA3 0.007 3.967 3.960 0.000 0.000 0.217 140 G C 0.254 175.155 174.900 0.001 0.000 1.001 140 G CA 0.200 45.263 45.100 -0.061 0.000 0.627 140 G HN 1.376 nan 8.290 nan 0.000 0.501 141 A N 2.296 125.144 122.820 0.047 0.000 2.498 141 A HA 0.628 4.948 4.320 0.000 0.000 0.239 141 A C -1.073 176.491 177.584 -0.034 0.000 1.068 141 A CA 0.016 52.055 52.037 0.003 0.000 0.766 141 A CB 0.239 19.239 19.000 0.000 0.000 1.003 141 A HN 0.334 nan 8.150 nan 0.000 0.497 142 P HA 0.237 nan 4.420 nan 0.000 0.276 142 P C -1.198 175.992 177.300 -0.183 0.000 1.261 142 P CA 0.046 62.886 63.100 -0.433 0.000 0.800 142 P CB 0.360 31.310 31.700 -1.250 0.000 1.066 143 Y N -0.100 119.966 120.300 -0.391 0.000 2.646 143 Y HA 0.295 4.845 4.550 0.000 0.000 0.334 143 Y C 0.693 176.475 175.900 -0.198 0.000 1.004 143 Y CA -0.993 56.960 58.100 -0.244 0.000 1.301 143 Y CB 1.397 39.754 38.460 -0.171 0.000 1.093 143 Y HN 0.163 nan 8.280 nan 0.000 0.530 144 V N 1.300 121.128 119.914 -0.144 0.000 3.234 144 V HA 0.757 4.877 4.120 0.000 0.000 0.317 144 V C -0.851 175.386 176.094 0.237 0.000 1.081 144 V CA -0.671 61.604 62.300 -0.043 0.000 1.037 144 V CB 1.767 33.386 31.823 -0.340 0.000 1.148 144 V HN 0.659 nan 8.190 nan 0.000 0.453 145 Y N -0.973 119.448 120.300 0.200 0.000 2.814 145 Y HA 0.685 5.235 4.550 0.000 0.000 0.348 145 Y C -1.469 174.614 175.900 0.305 0.000 1.245 145 Y CA -1.541 56.705 58.100 0.243 0.000 1.086 145 Y CB 1.249 39.767 38.460 0.097 0.000 1.373 145 Y HN 0.786 nan 8.280 nan 0.000 0.451 146 K N 1.784 122.263 120.400 0.132 0.000 2.463 146 K HA 0.592 4.912 4.320 0.000 0.000 0.255 146 K C -0.745 175.736 176.600 -0.199 0.000 0.942 146 K CA -0.975 55.129 56.287 -0.304 0.000 0.814 146 K CB 3.329 35.534 32.500 -0.493 0.000 1.122 146 K HN 0.836 nan 8.250 nan 0.000 0.425 147 R N 1.635 121.962 120.500 -0.288 0.000 1.583 147 R HA 0.003 4.344 4.340 0.000 0.000 0.125 147 R C 1.362 177.604 176.300 -0.098 0.000 0.977 147 R CA 1.195 57.196 56.100 -0.165 0.000 1.738 147 R CB -0.217 29.971 30.300 -0.186 0.000 0.679 147 R HN 0.730 nan 8.270 nan 0.000 0.652 148 N N -0.590 118.054 118.700 -0.093 0.000 2.319 148 N HA 0.042 4.782 4.740 0.000 0.000 0.189 148 N C 1.292 176.737 175.510 -0.109 0.000 1.042 148 N CA 1.156 54.161 53.050 -0.076 0.000 0.879 148 N CB 0.089 38.545 38.487 -0.051 0.000 1.052 148 N HN 0.240 nan 8.380 nan 0.000 0.446 149 N N -0.427 118.210 118.700 -0.105 0.000 2.251 149 N HA -0.031 4.709 4.740 0.000 0.000 0.181 149 N C -0.837 174.598 175.510 -0.124 0.000 1.019 149 N CA 0.959 53.949 53.050 -0.099 0.000 0.862 149 N CB 0.216 38.665 38.487 -0.063 0.000 0.992 149 N HN 0.483 nan 8.380 nan 0.000 0.429 150 D N -1.734 118.581 120.400 -0.142 0.000 2.583 150 D HA 0.108 4.748 4.640 0.000 0.000 0.248 150 D C -0.916 175.310 176.300 -0.123 0.000 1.209 150 D CA -0.600 53.331 54.000 -0.116 0.000 0.848 150 D CB 0.647 41.436 40.800 -0.017 0.000 1.431 150 D HN -0.130 nan 8.370 nan 0.000 0.436 151 W N 0.434 121.692 121.300 -0.070 0.000 2.161 151 W HA 0.486 5.146 4.660 0.001 0.000 0.344 151 W C -0.089 176.359 176.519 -0.118 0.000 1.262 151 W CA -0.605 56.683 57.345 -0.096 0.000 1.270 151 W CB 1.400 30.839 29.460 -0.034 0.000 1.126 151 W HN 0.229 nan 8.180 nan 0.000 0.598 152 V N 3.580 123.582 119.914 0.147 0.000 2.851 152 V HA 0.534 4.654 4.120 0.000 0.000 0.307 152 V C -1.324 174.798 176.094 0.046 0.000 1.129 152 V CA -0.762 61.542 62.300 0.006 0.000 0.932 152 V CB 1.733 33.424 31.823 -0.220 0.000 1.024 152 V HN 0.183 nan 8.190 nan 0.000 0.426 153 V N 5.341 125.283 119.914 0.047 0.000 2.644 153 V HA 0.391 4.511 4.120 0.000 0.000 0.295 153 V C 1.018 177.127 176.094 0.025 0.000 1.053 153 V CA 0.331 62.614 62.300 -0.028 0.000 0.987 153 V CB 1.241 33.010 31.823 -0.091 0.000 1.006 153 V HN 1.235 nan 8.190 nan 0.000 0.472 154 c N 1.939 120.545 118.600 0.011 0.000 3.724 154 c HA 0.735 5.305 4.570 0.000 0.000 0.327 154 c C 0.745 174.742 174.090 -0.154 0.000 1.490 154 c CA 0.516 56.857 56.329 0.020 0.000 1.825 154 c CB -0.869 41.734 42.510 0.154 0.000 2.613 154 c HN 1.282 nan 8.230 nan 0.000 0.692 155 G N 0.445 109.107 108.800 -0.231 0.000 2.341 155 G HA2 0.440 4.401 3.960 0.000 0.000 0.293 155 G HA3 0.440 4.401 3.960 0.000 0.000 0.293 155 G C -1.601 173.081 174.900 -0.364 0.000 1.298 155 G CA 0.239 45.099 45.100 -0.400 0.000 0.868 155 G HN 0.889 nan 8.290 nan 0.000 0.540 156 V N -1.129 118.552 119.914 -0.387 0.000 2.864 156 V HA 0.708 4.829 4.120 0.000 0.000 0.314 156 V C -0.061 175.950 176.094 -0.140 0.000 1.073 156 V CA -1.118 61.049 62.300 -0.222 0.000 0.956 156 V CB 1.732 33.441 31.823 -0.190 0.000 1.023 156 V HN 1.092 nan 8.190 nan 0.000 0.435 157 H N 2.467 121.539 119.070 0.004 0.000 3.015 157 H HA 0.599 5.155 4.556 0.000 0.000 0.268 157 H C 0.565 175.924 175.328 0.052 0.000 1.113 157 H CA 0.007 56.110 56.048 0.092 0.000 1.479 157 H CB 1.062 31.000 29.762 0.293 0.000 1.493 157 H HN 0.831 nan 8.280 nan 0.000 0.486 158 A N 4.233 127.077 122.820 0.040 0.000 1.924 158 A HA 0.597 4.917 4.320 0.000 0.000 0.211 158 A C 0.720 178.399 177.584 0.158 0.000 1.198 158 A CA 0.768 52.843 52.037 0.063 0.000 0.657 158 A CB 0.022 19.061 19.000 0.065 0.000 0.852 158 A HN 0.908 nan 8.150 nan 0.000 0.454 159 A N -2.576 120.427 122.820 0.304 0.000 2.566 159 A HA 0.717 5.038 4.320 0.000 0.000 0.290 159 A C -1.005 176.755 177.584 0.295 0.000 1.071 159 A CA 0.045 52.257 52.037 0.291 0.000 0.658 159 A CB 0.074 19.139 19.000 0.108 0.000 1.285 159 A HN 1.809 nan 8.150 nan 0.000 0.427 160 A N 0.023 122.960 122.820 0.195 0.000 2.520 160 A HA 0.770 5.090 4.320 0.000 0.000 0.298 160 A C -0.039 177.571 177.584 0.044 0.000 1.051 160 A CA -0.052 52.038 52.037 0.088 0.000 0.690 160 A CB 0.785 19.820 19.000 0.059 0.000 1.281 160 A HN 1.369 nan 8.150 nan 0.000 0.402 161 T N 1.773 116.338 114.554 0.018 0.000 2.906 161 T HA 0.051 4.401 4.350 0.000 0.000 0.329 161 T C 1.388 176.095 174.700 0.011 0.000 1.091 161 T CA 0.787 62.891 62.100 0.008 0.000 1.127 161 T CB 0.295 69.161 68.868 -0.002 0.000 1.035 161 T HN 0.668 nan 8.240 nan 0.000 0.547 162 K N 1.519 121.924 120.400 0.009 0.000 2.057 162 K HA -0.091 4.229 4.320 0.000 0.000 0.207 162 K C 2.507 179.112 176.600 0.008 0.000 1.049 162 K CA 1.590 57.883 56.287 0.011 0.000 0.931 162 K CB -0.633 31.872 32.500 0.008 0.000 0.714 162 K HN 0.608 nan 8.250 nan 0.000 0.440 163 S N -0.564 115.137 115.700 0.003 0.000 2.453 163 S HA 0.076 4.546 4.470 0.000 0.000 0.231 163 S C 1.687 176.284 174.600 -0.005 0.000 1.005 163 S CA 0.506 58.705 58.200 -0.001 0.000 0.949 163 S CB -0.532 62.665 63.200 -0.005 0.000 0.774 163 S HN 0.495 nan 8.310 nan 0.000 0.510 164 G N 2.168 110.964 108.800 -0.007 0.000 2.143 164 G HA2 -0.338 3.623 3.960 0.000 0.000 0.249 164 G HA3 -0.338 3.623 3.960 0.000 0.000 0.249 164 G C 0.705 175.586 174.900 -0.032 0.000 0.981 164 G CA 0.405 45.494 45.100 -0.018 0.000 0.665 164 G HN 0.583 nan 8.290 nan 0.000 0.528 165 N N -0.189 118.496 118.700 -0.025 0.000 2.354 165 N HA -0.016 4.724 4.740 0.000 0.000 0.179 165 N C 0.117 175.609 175.510 -0.030 0.000 1.021 165 N CA 1.633 54.666 53.050 -0.028 0.000 0.887 165 N CB 0.213 38.688 38.487 -0.020 0.000 0.974 165 N HN 0.382 nan 8.380 nan 0.000 0.437 166 T N 1.496 116.035 114.554 -0.026 0.000 2.841 166 T HA 0.510 4.860 4.350 0.000 0.000 0.283 166 T C -0.450 174.238 174.700 -0.021 0.000 1.000 166 T CA -0.677 61.410 62.100 -0.022 0.000 0.977 166 T CB 2.253 71.110 68.868 -0.018 0.000 0.979 166 T HN 0.081 nan 8.240 nan 0.000 0.446 167 V N 0.015 119.922 119.914 -0.012 0.000 3.130 167 V HA 0.971 5.091 4.120 0.000 0.000 0.310 167 V C -1.100 175.002 176.094 0.013 0.000 1.158 167 V CA -1.029 61.270 62.300 -0.002 0.000 1.029 167 V CB 1.959 33.761 31.823 -0.036 0.000 1.057 167 V HN 0.634 nan 8.190 nan 0.000 0.436 168 V N 1.009 120.937 119.914 0.024 0.000 2.638 168 V HA 0.648 4.768 4.120 0.000 0.000 0.306 168 V C -0.117 175.937 176.094 -0.067 0.000 1.052 168 V CA -0.202 62.078 62.300 -0.032 0.000 0.885 168 V CB 1.498 33.309 31.823 -0.020 0.000 0.999 168 V HN 1.435 nan 8.190 nan 0.000 0.424 169 C N 3.616 122.762 119.300 -0.257 0.000 2.340 169 C HA 0.900 5.360 4.460 0.000 0.000 0.323 169 C C 0.684 175.502 174.990 -0.287 0.000 1.260 169 C CA -0.532 58.216 59.018 -0.450 0.000 1.464 169 C CB 0.226 27.201 27.740 -1.276 0.000 2.156 169 C HN 1.332 nan 8.230 nan 0.000 0.476 170 A N 4.844 127.546 122.820 -0.196 0.000 2.522 170 A HA 0.515 4.835 4.320 0.000 0.000 0.256 170 A C 0.536 177.977 177.584 -0.237 0.000 1.086 170 A CA 0.642 52.620 52.037 -0.098 0.000 0.763 170 A CB -0.309 18.684 19.000 -0.012 0.000 1.024 170 A HN 2.223 nan 8.150 nan 0.000 0.502 171 V N 0.961 120.797 119.914 -0.130 0.000 3.182 171 V HA 0.579 4.699 4.120 0.000 0.000 0.311 171 V C 1.041 177.162 176.094 0.045 0.000 1.221 171 V CA -0.169 61.973 62.300 -0.263 0.000 1.060 171 V CB 1.142 32.867 31.823 -0.163 0.000 1.164 171 V HN 0.851 nan 8.190 nan 0.000 0.466 172 Q N 1.205 121.004 119.800 -0.001 0.000 1.969 172 Q HA 0.279 4.619 4.340 0.000 0.000 0.198 172 Q C 1.204 177.330 176.000 0.210 0.000 0.978 172 Q CA 1.955 57.973 55.803 0.359 0.000 0.830 172 Q CB -0.751 28.114 28.738 0.212 0.000 0.896 172 Q HN 1.204 nan 8.270 nan 0.000 0.431 173 A N 0.000 122.881 122.820 0.101 0.000 2.254 173 A HA 0.000 4.320 4.320 0.000 0.000 0.244 173 A CA 0.000 52.073 52.037 0.061 0.000 0.836 173 A CB 0.000 19.027 19.000 0.045 0.000 0.831 173 A HN 0.000 nan 8.150 nan 0.000 0.486