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 1u76_1_E DATA FIRST_RESID 1 DATA SEQUENCE MFEARLVQGS ILKKVLEALK DLINEACWDI SSSGVNLQSM DSSHVSLVQL DATA SEQUENCE TLRSEGFDTY RCDRNLAMGV NLTSMSKILK CAGNEDIITL RAEDNADTLA DATA SEQUENCE LVFEAPNQEK VSDYEMKLMD LDVEQLGIPE QEYSCVVKMP SGEFARICRD DATA SEQUENCE LSHIGDAVVI SCAKDGVKFS ASGELGNGNI KLSQTSXXXX XXEAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKIEDEE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 F N 4.037 123.922 119.950 -0.108 0.000 2.385 2 F HA 0.742 5.269 4.527 0.000 0.000 0.336 2 F C -0.662 175.030 175.800 -0.181 0.000 1.100 2 F CA 0.029 57.925 58.000 -0.172 0.000 1.116 2 F CB 1.070 39.975 39.000 -0.158 0.000 1.166 2 F HN 0.696 nan 8.300 nan 0.000 0.511 3 E N 4.061 123.600 120.200 -1.103 0.000 2.428 3 E HA 0.593 4.943 4.350 0.000 0.000 0.307 3 E C -2.109 173.950 176.600 -0.903 0.000 0.902 3 E CA -0.460 55.355 56.400 -0.975 0.000 0.799 3 E CB 0.968 30.408 29.700 -0.432 0.000 1.351 3 E HN 0.895 nan 8.360 nan 0.000 0.392 4 A N 4.436 126.737 122.820 -0.864 0.000 2.371 4 A HA 0.750 5.070 4.320 0.000 0.000 0.311 4 A C -0.990 176.639 177.584 0.076 0.000 1.068 4 A CA -0.736 51.141 52.037 -0.267 0.000 0.744 4 A CB 1.468 20.378 19.000 -0.151 0.000 1.239 4 A HN 0.552 nan 8.150 nan 0.000 0.435 5 R N 2.241 122.886 120.500 0.242 0.000 2.310 5 R HA 0.588 4.928 4.340 0.000 0.000 0.324 5 R C -1.983 174.464 176.300 0.244 0.000 0.955 5 R CA -0.599 55.616 56.100 0.192 0.000 0.830 5 R CB 0.951 31.314 30.300 0.107 0.000 1.154 5 R HN 0.582 nan 8.270 nan 0.000 0.458 6 L N 6.176 127.483 121.223 0.140 0.000 2.316 6 L HA 0.264 4.604 4.340 0.000 0.000 0.280 6 L C 0.227 177.087 176.870 -0.015 0.000 1.006 6 L CA -0.153 54.666 54.840 -0.034 0.000 0.836 6 L CB 1.919 43.884 42.059 -0.156 0.000 1.221 6 L HN 0.583 nan 8.230 nan 0.000 0.418 7 V N 3.120 123.020 119.914 -0.023 0.000 2.358 7 V HA -0.137 3.983 4.120 0.000 0.000 0.246 7 V C 1.157 177.234 176.094 -0.029 0.000 1.047 7 V CA 1.518 63.812 62.300 -0.010 0.000 1.035 7 V CB -0.440 31.381 31.823 -0.003 0.000 0.658 7 V HN 0.806 nan 8.190 nan 0.000 0.452 8 Q N 0.319 120.086 119.800 -0.055 0.000 3.170 8 Q HA 0.239 4.579 4.340 0.000 0.000 0.346 8 Q C 1.697 177.656 176.000 -0.068 0.000 1.333 8 Q CA 0.283 56.053 55.803 -0.056 0.000 0.958 8 Q CB 0.233 28.936 28.738 -0.058 0.000 1.600 8 Q HN 0.575 nan 8.270 nan 0.000 0.482 9 G N 0.914 109.679 108.800 -0.058 0.000 2.517 9 G HA2 -0.372 3.588 3.960 0.000 0.000 0.222 9 G HA3 -0.372 3.588 3.960 0.000 0.000 0.222 9 G C 1.584 176.437 174.900 -0.079 0.000 1.109 9 G CA 1.293 46.355 45.100 -0.063 0.000 0.746 9 G HN 0.594 nan 8.290 nan 0.000 0.576 10 S N 0.297 115.951 115.700 -0.077 0.000 2.440 10 S HA -0.066 4.404 4.470 0.000 0.000 0.238 10 S C 2.230 176.800 174.600 -0.049 0.000 1.010 10 S CA 1.039 59.197 58.200 -0.070 0.000 0.972 10 S CB -0.328 62.838 63.200 -0.056 0.000 0.774 10 S HN 0.415 nan 8.310 nan 0.000 0.501 11 I N 0.358 120.900 120.570 -0.047 0.000 2.179 11 I HA -0.127 4.043 4.170 0.000 0.000 0.242 11 I C 2.488 178.603 176.117 -0.003 0.000 1.088 11 I CA 1.006 62.287 61.300 -0.032 0.000 1.357 11 I CB -0.350 37.615 38.000 -0.058 0.000 1.051 11 I HN 0.315 nan 8.210 nan 0.000 0.409 12 L N 1.037 122.261 121.223 0.002 0.000 2.046 12 L HA -0.204 4.136 4.340 0.000 0.000 0.208 12 L C 2.403 179.300 176.870 0.045 0.000 1.077 12 L CA 1.870 56.747 54.840 0.061 0.000 0.747 12 L CB -0.665 41.438 42.059 0.074 0.000 0.896 12 L HN 0.095 nan 8.230 nan 0.000 0.432 13 K N -0.538 119.854 120.400 -0.013 0.000 2.009 13 K HA -0.220 4.100 4.320 0.000 0.000 0.210 13 K C 2.078 178.677 176.600 -0.002 0.000 1.049 13 K CA 1.849 58.119 56.287 -0.030 0.000 0.929 13 K CB -0.250 32.204 32.500 -0.077 0.000 0.714 13 K HN 0.295 nan 8.250 nan 0.000 0.440 14 K N 0.675 121.071 120.400 -0.006 0.000 2.147 14 K HA -0.113 4.207 4.320 0.000 0.000 0.205 14 K C 2.102 178.714 176.600 0.019 0.000 1.049 14 K CA 1.101 57.387 56.287 -0.002 0.000 0.936 14 K CB -0.114 32.378 32.500 -0.013 0.000 0.722 14 K HN -0.046 nan 8.250 nan 0.000 0.446 15 V N 1.274 121.214 119.914 0.044 0.000 2.307 15 V HA -0.227 3.893 4.120 0.000 0.000 0.245 15 V C 2.077 178.230 176.094 0.100 0.000 1.045 15 V CA 1.530 63.872 62.300 0.070 0.000 1.024 15 V CB -0.303 31.591 31.823 0.119 0.000 0.651 15 V HN 0.192 nan 8.190 nan 0.000 0.449 16 L N -0.387 120.910 121.223 0.123 0.000 2.141 16 L HA -0.078 4.262 4.340 0.000 0.000 0.209 16 L C 2.405 179.325 176.870 0.083 0.000 1.094 16 L CA 1.531 56.450 54.840 0.131 0.000 0.763 16 L CB -0.660 41.474 42.059 0.125 0.000 0.908 16 L HN 0.270 nan 8.230 nan 0.000 0.437 17 E N -0.594 119.638 120.200 0.054 0.000 2.418 17 E HA -0.015 4.335 4.350 0.000 0.000 0.197 17 E C 1.923 178.555 176.600 0.053 0.000 1.026 17 E CA 0.898 57.322 56.400 0.039 0.000 0.862 17 E CB 0.101 29.811 29.700 0.017 0.000 0.799 17 E HN 0.464 nan 8.360 nan 0.000 0.518 18 A N -0.375 122.488 122.820 0.071 0.000 2.252 18 A HA 0.193 4.513 4.320 0.000 0.000 0.213 18 A C 1.907 179.596 177.584 0.176 0.000 1.188 18 A CA 0.024 52.131 52.037 0.116 0.000 0.863 18 A CB 0.206 19.270 19.000 0.107 0.000 0.893 18 A HN 0.126 nan 8.150 nan 0.000 0.495 19 L N -0.800 120.495 121.223 0.121 0.000 2.547 19 L HA 0.070 4.410 4.340 0.000 0.000 0.218 19 L C 2.298 179.207 176.870 0.064 0.000 1.048 19 L CA 0.865 55.771 54.840 0.110 0.000 0.859 19 L CB -0.256 41.850 42.059 0.078 0.000 1.128 19 L HN 0.439 nan 8.230 nan 0.000 0.483 20 K N 0.409 120.845 120.400 0.061 0.000 2.107 20 K HA -0.265 4.055 4.320 0.000 0.000 0.211 20 K C 1.044 177.629 176.600 -0.025 0.000 1.049 20 K CA 2.286 58.593 56.287 0.034 0.000 0.927 20 K CB -0.332 32.191 32.500 0.039 0.000 0.714 20 K HN 0.215 nan 8.250 nan 0.000 0.452 21 D N 0.032 120.393 120.400 -0.066 0.000 2.347 21 D HA -0.021 4.619 4.640 0.000 0.000 0.213 21 D C 1.582 177.595 176.300 -0.478 0.000 0.985 21 D CA 0.490 54.374 54.000 -0.194 0.000 0.879 21 D CB 0.344 41.077 40.800 -0.111 0.000 0.919 21 D HN 0.219 nan 8.370 nan 0.000 0.526 22 L N -0.187 120.842 121.223 -0.323 0.000 2.500 22 L HA 0.310 4.650 4.340 0.000 0.000 0.219 22 L C 0.224 177.039 176.870 -0.091 0.000 1.057 22 L CA 0.613 55.260 54.840 -0.321 0.000 0.854 22 L CB 0.621 42.643 42.059 -0.060 0.000 1.078 22 L HN -0.231 nan 8.230 nan 0.000 0.480 23 I N -0.044 120.511 120.570 -0.026 0.000 2.498 23 I HA 0.283 4.453 4.170 0.000 0.000 0.290 23 I C 0.335 176.469 176.117 0.029 0.000 1.032 23 I CA -0.530 60.784 61.300 0.023 0.000 1.073 23 I CB 1.753 39.779 38.000 0.043 0.000 1.251 23 I HN -0.009 nan 8.210 nan 0.000 0.426 24 N N 3.743 122.466 118.700 0.038 0.000 2.245 24 N HA 0.048 4.788 4.740 0.000 0.000 0.185 24 N C -0.171 175.379 175.510 0.066 0.000 1.036 24 N CA 0.900 53.976 53.050 0.044 0.000 0.857 24 N CB 0.271 38.782 38.487 0.040 0.000 1.015 24 N HN 0.618 nan 8.380 nan 0.000 0.436 25 E N 0.061 120.303 120.200 0.071 0.000 2.199 25 E HA 0.680 5.030 4.350 0.000 0.000 0.265 25 E C -1.076 175.578 176.600 0.089 0.000 0.882 25 E CA -0.585 55.866 56.400 0.086 0.000 0.759 25 E CB 2.464 32.208 29.700 0.072 0.000 1.148 25 E HN 0.206 nan 8.360 nan 0.000 0.412 26 A N 1.638 124.533 122.820 0.125 0.000 2.485 26 A HA 0.674 4.994 4.320 0.000 0.000 0.292 26 A C -1.271 176.402 177.584 0.148 0.000 1.147 26 A CA -0.697 51.393 52.037 0.089 0.000 0.750 26 A CB 1.761 20.776 19.000 0.024 0.000 1.331 26 A HN 0.712 nan 8.150 nan 0.000 0.419 27 C N 0.217 119.554 119.300 0.061 0.000 2.345 27 C HA 0.779 5.239 4.460 0.000 0.000 0.323 27 C C -1.599 173.429 174.990 0.064 0.000 1.276 27 C CA -0.700 58.386 59.018 0.112 0.000 1.543 27 C CB -0.696 27.071 27.740 0.044 0.000 2.211 27 C HN 0.607 nan 8.230 nan 0.000 0.493 28 W N 5.103 126.387 121.300 -0.027 0.000 2.283 28 W HA 0.347 5.007 4.660 0.000 0.000 0.317 28 W C -0.131 176.341 176.519 -0.079 0.000 1.042 28 W CA -0.417 56.901 57.345 -0.045 0.000 1.348 28 W CB 0.562 30.001 29.460 -0.035 0.000 1.216 28 W HN 0.588 nan 8.180 nan 0.000 0.404 29 D N 4.523 124.952 120.400 0.048 0.000 2.336 29 D HA 0.171 4.811 4.640 0.000 0.000 0.249 29 D C 0.250 176.528 176.300 -0.037 0.000 1.213 29 D CA 0.116 54.112 54.000 -0.007 0.000 0.870 29 D CB 1.143 41.920 40.800 -0.039 0.000 1.076 29 D HN 0.056 nan 8.370 nan 0.000 0.483 30 I N 1.352 121.863 120.570 -0.097 0.000 2.525 30 I HA 0.393 4.563 4.170 0.000 0.000 0.301 30 I C 0.860 176.910 176.117 -0.112 0.000 0.992 30 I CA -0.607 60.569 61.300 -0.205 0.000 1.162 30 I CB 1.275 38.941 38.000 -0.557 0.000 1.332 30 I HN 0.364 nan 8.210 nan 0.000 0.458 31 S N 1.878 117.561 115.700 -0.028 0.000 2.683 31 S HA 0.226 4.696 4.470 0.000 0.000 0.269 31 S C 0.486 175.184 174.600 0.163 0.000 1.165 31 S CA 0.018 58.237 58.200 0.032 0.000 0.840 31 S CB 1.017 64.218 63.200 0.002 0.000 1.169 31 S HN 0.614 nan 8.310 nan 0.000 0.490 32 S N 0.773 116.551 115.700 0.131 0.000 2.474 32 S HA -0.079 4.391 4.470 0.000 0.000 0.235 32 S C 1.863 176.488 174.600 0.041 0.000 0.997 32 S CA 1.382 59.688 58.200 0.175 0.000 0.949 32 S CB -1.068 62.193 63.200 0.102 0.000 0.766 32 S HN 1.322 nan 8.310 nan 0.000 0.517 33 S N 0.994 116.678 115.700 -0.027 0.000 2.395 33 S HA 0.489 4.959 4.470 0.000 0.000 0.225 33 S C 1.181 175.630 174.600 -0.252 0.000 1.027 33 S CA 0.324 58.463 58.200 -0.102 0.000 0.965 33 S CB -0.773 62.390 63.200 -0.060 0.000 0.812 33 S HN 1.380 nan 8.310 nan 0.000 0.482 34 G N -0.214 108.417 108.800 -0.282 0.000 2.368 34 G HA2 0.303 4.263 3.960 0.000 0.000 0.302 34 G HA3 0.303 4.263 3.960 0.000 0.000 0.302 34 G C -1.194 173.626 174.900 -0.134 0.000 1.329 34 G CA -0.533 44.300 45.100 -0.444 0.000 0.935 34 G HN 0.461 nan 8.290 nan 0.000 0.590 35 V N 1.467 121.346 119.914 -0.057 0.000 2.881 35 V HA 0.603 4.723 4.120 0.000 0.000 0.303 35 V C 0.468 176.550 176.094 -0.019 0.000 1.070 35 V CA -0.402 61.919 62.300 0.036 0.000 1.074 35 V CB 1.587 33.551 31.823 0.234 0.000 1.012 35 V HN 0.897 nan 8.190 nan 0.000 0.482 36 N N 2.695 121.356 118.700 -0.064 0.000 2.405 36 N HA 0.554 5.294 4.740 0.000 0.000 0.274 36 N C -2.021 173.340 175.510 -0.248 0.000 1.170 36 N CA -0.499 52.459 53.050 -0.154 0.000 0.848 36 N CB 2.622 41.040 38.487 -0.116 0.000 1.629 36 N HN 0.680 nan 8.380 nan 0.000 0.481 37 L N 1.526 122.548 121.223 -0.334 0.000 2.526 37 L HA 0.479 4.819 4.340 0.000 0.000 0.263 37 L C -1.681 175.016 176.870 -0.288 0.000 0.943 37 L CA -0.357 54.236 54.840 -0.410 0.000 0.859 37 L CB 2.042 43.626 42.059 -0.791 0.000 1.313 37 L HN 0.628 nan 8.230 nan 0.000 0.406 38 Q N 2.920 122.595 119.800 -0.209 0.000 2.285 38 Q HA 0.647 4.987 4.340 0.000 0.000 0.269 38 Q C -1.790 174.140 176.000 -0.117 0.000 1.030 38 Q CA -0.370 55.346 55.803 -0.144 0.000 0.788 38 Q CB 2.293 30.966 28.738 -0.108 0.000 1.266 38 Q HN 0.631 nan 8.270 nan 0.000 0.438 39 S N 3.543 119.187 115.700 -0.093 0.000 2.535 39 S HA 0.525 4.995 4.470 0.000 0.000 0.272 39 S C -0.967 173.613 174.600 -0.032 0.000 1.149 39 S CA -0.590 57.572 58.200 -0.063 0.000 0.888 39 S CB 1.153 64.321 63.200 -0.053 0.000 1.110 39 S HN 0.697 nan 8.310 nan 0.000 0.463 40 M N 3.597 123.162 119.600 -0.058 0.000 2.198 40 M HA 0.268 4.748 4.480 0.000 0.000 0.315 40 M C 0.634 176.962 176.300 0.046 0.000 1.134 40 M CA -0.225 55.041 55.300 -0.056 0.000 1.171 40 M CB 0.292 32.726 32.600 -0.276 0.000 1.413 40 M HN 0.772 nan 8.290 nan 0.000 0.467 41 D N 0.289 120.771 120.400 0.136 0.000 2.447 41 D HA 0.176 4.816 4.640 0.000 0.000 0.265 41 D C 0.315 176.763 176.300 0.247 0.000 1.250 41 D CA -0.407 53.710 54.000 0.195 0.000 1.046 41 D CB 0.475 41.451 40.800 0.294 0.000 1.095 41 D HN 0.556 nan 8.370 nan 0.000 0.555 42 S N 0.093 115.918 115.700 0.208 0.000 2.351 42 S HA -0.175 4.295 4.470 0.000 0.000 0.220 42 S C 2.083 176.836 174.600 0.256 0.000 1.035 42 S CA 1.480 59.800 58.200 0.199 0.000 1.031 42 S CB -0.616 62.652 63.200 0.113 0.000 0.928 42 S HN 0.574 nan 8.310 nan 0.000 0.433 43 S N 0.099 115.963 115.700 0.272 0.000 2.462 43 S HA -0.135 4.335 4.470 0.000 0.000 0.243 43 S C 0.399 175.168 174.600 0.281 0.000 1.003 43 S CA 0.683 59.042 58.200 0.265 0.000 0.970 43 S CB -0.606 62.843 63.200 0.414 0.000 0.762 43 S HN 0.613 nan 8.310 nan 0.000 0.510 44 H N -1.911 117.222 119.070 0.106 0.000 2.839 44 H HA -0.130 4.426 4.556 0.000 0.000 0.298 44 H C 0.177 175.531 175.328 0.045 0.000 1.224 44 H CA 0.310 56.400 56.048 0.070 0.000 1.144 44 H CB -1.677 28.116 29.762 0.052 0.000 1.372 44 H HN 0.262 nan 8.280 nan 0.000 0.408 45 V N -0.545 119.437 119.914 0.113 0.000 3.645 45 V HA 0.062 4.182 4.120 0.000 0.000 0.275 45 V C 0.871 177.001 176.094 0.059 0.000 1.356 45 V CA 1.096 63.388 62.300 -0.014 0.000 1.051 45 V CB 1.154 32.783 31.823 -0.323 0.000 0.828 45 V HN 0.504 nan 8.190 nan 0.000 0.441 46 S N -0.116 115.678 115.700 0.157 0.000 2.638 46 S HA 0.820 5.290 4.470 0.000 0.000 0.274 46 S C -1.438 173.284 174.600 0.202 0.000 1.157 46 S CA -0.680 57.680 58.200 0.267 0.000 0.826 46 S CB 2.785 66.301 63.200 0.527 0.000 1.139 46 S HN 0.069 nan 8.310 nan 0.000 0.474 47 L N 1.424 122.777 121.223 0.215 0.000 2.410 47 L HA 0.778 5.118 4.340 0.000 0.000 0.270 47 L C -1.591 175.380 176.870 0.167 0.000 0.983 47 L CA -0.465 54.456 54.840 0.135 0.000 0.822 47 L CB 2.016 44.091 42.059 0.027 0.000 1.285 47 L HN 0.729 nan 8.230 nan 0.000 0.409 48 V N 4.092 124.038 119.914 0.053 0.000 2.483 48 V HA 0.574 4.694 4.120 0.000 0.000 0.295 48 V C -0.468 175.550 176.094 -0.127 0.000 1.035 48 V CA -0.569 61.669 62.300 -0.103 0.000 0.896 48 V CB 1.445 33.187 31.823 -0.134 0.000 0.986 48 V HN 0.732 nan 8.190 nan 0.000 0.447 49 Q N 4.074 123.769 119.800 -0.176 0.000 2.347 49 Q HA 0.451 4.791 4.340 0.000 0.000 0.265 49 Q C -1.833 174.006 176.000 -0.269 0.000 1.024 49 Q CA -0.654 55.066 55.803 -0.138 0.000 0.731 49 Q CB 1.948 30.717 28.738 0.053 0.000 1.245 49 Q HN 0.718 nan 8.270 nan 0.000 0.472 50 L N 3.166 124.194 121.223 -0.324 0.000 2.309 50 L HA 0.646 4.986 4.340 0.000 0.000 0.282 50 L C -0.965 175.679 176.870 -0.376 0.000 1.036 50 L CA 0.247 54.863 54.840 -0.374 0.000 0.806 50 L CB 2.103 43.928 42.059 -0.390 0.000 1.220 50 L HN 0.469 nan 8.230 nan 0.000 0.429 51 T N 6.619 120.910 114.554 -0.438 0.000 2.985 51 T HA 0.490 4.840 4.350 0.000 0.000 0.315 51 T C -0.630 173.974 174.700 -0.160 0.000 1.001 51 T CA -0.189 61.704 62.100 -0.344 0.000 1.016 51 T CB 0.416 68.960 68.868 -0.539 0.000 0.993 51 T HN 0.447 nan 8.240 nan 0.000 0.454 52 L N 4.145 125.353 121.223 -0.026 0.000 2.356 52 L HA 0.486 4.826 4.340 0.000 0.000 0.264 52 L C 0.451 177.396 176.870 0.125 0.000 1.029 52 L CA -0.856 54.071 54.840 0.145 0.000 0.897 52 L CB 0.881 43.157 42.059 0.361 0.000 1.256 52 L HN 0.356 nan 8.230 nan 0.000 0.444 53 R N 0.606 121.148 120.500 0.069 0.000 2.537 53 R HA 0.027 4.367 4.340 0.000 0.000 0.280 53 R C 1.519 177.802 176.300 -0.029 0.000 1.058 53 R CA 0.188 56.275 56.100 -0.022 0.000 1.057 53 R CB 0.779 31.080 30.300 0.001 0.000 0.973 53 R HN 0.694 nan 8.270 nan 0.000 0.438 54 S N 1.507 116.990 115.700 -0.363 0.000 2.419 54 S HA -0.207 4.263 4.470 0.000 0.000 0.235 54 S C 1.298 175.878 174.600 -0.033 0.000 1.019 54 S CA 1.156 59.002 58.200 -0.591 0.000 0.982 54 S CB -0.129 62.497 63.200 -0.958 0.000 0.789 54 S HN 0.581 nan 8.310 nan 0.000 0.490 55 E N 2.041 122.242 120.200 0.002 0.000 2.085 55 E HA 0.016 4.366 4.350 0.000 0.000 0.194 55 E C 2.294 178.964 176.600 0.116 0.000 0.994 55 E CA 1.277 57.713 56.400 0.061 0.000 0.801 55 E CB -1.241 28.479 29.700 0.033 0.000 0.743 55 E HN 0.647 nan 8.360 nan 0.000 0.453 56 G N -0.182 108.702 108.800 0.140 0.000 2.450 56 G HA2 -0.192 3.768 3.960 0.000 0.000 0.220 56 G HA3 -0.192 3.768 3.960 0.000 0.000 0.220 56 G C 0.212 175.161 174.900 0.081 0.000 1.130 56 G CA 0.176 45.331 45.100 0.091 0.000 0.760 56 G HN 0.080 nan 8.290 nan 0.000 0.557 57 F N 1.162 121.150 119.950 0.065 0.000 2.459 57 F HA 0.214 4.741 4.527 -0.000 0.000 0.346 57 F C 1.253 177.114 175.800 0.102 0.000 1.128 57 F CA -0.717 57.356 58.000 0.122 0.000 1.268 57 F CB 0.859 40.008 39.000 0.249 0.000 1.161 57 F HN 0.035 nan 8.300 nan 0.000 0.583 58 D N 0.789 121.317 120.400 0.213 0.000 2.349 58 D HA 0.006 4.646 4.640 0.000 0.000 0.224 58 D C -0.123 176.272 176.300 0.159 0.000 1.029 58 D CA 0.848 54.932 54.000 0.141 0.000 0.879 58 D CB 0.185 41.033 40.800 0.081 0.000 0.906 58 D HN 0.410 nan 8.370 nan 0.000 0.528 59 T N 0.257 114.954 114.554 0.238 0.000 4.412 59 T HA 0.044 4.394 4.350 0.000 0.000 0.341 59 T C -1.498 173.342 174.700 0.234 0.000 0.789 59 T CA -0.649 61.560 62.100 0.181 0.000 0.944 59 T CB 0.484 69.412 68.868 0.100 0.000 1.145 59 T HN -0.039 nan 8.240 nan 0.000 0.464 60 Y N 2.398 122.748 120.300 0.084 0.000 2.567 60 Y HA 0.845 5.395 4.550 -0.000 0.000 0.333 60 Y C 0.091 176.002 175.900 0.019 0.000 1.106 60 Y CA -1.169 56.946 58.100 0.026 0.000 1.157 60 Y CB 1.372 39.835 38.460 0.004 0.000 1.277 60 Y HN 0.636 nan 8.280 nan 0.000 0.490 61 R N 3.190 123.438 120.500 -0.419 0.000 3.325 61 R HA 0.367 4.707 4.340 0.000 0.000 0.296 61 R C -2.536 173.652 176.300 -0.186 0.000 1.157 61 R CA -0.296 55.696 56.100 -0.180 0.000 1.156 61 R CB 0.036 30.254 30.300 -0.135 0.000 1.293 61 R HN 0.804 nan 8.270 nan 0.000 0.405 62 C N 5.459 124.740 119.300 -0.031 0.000 2.455 62 C HA 0.428 4.888 4.460 0.000 0.000 0.321 62 C C 0.717 175.735 174.990 0.047 0.000 1.102 62 C CA -0.574 58.472 59.018 0.046 0.000 1.413 62 C CB 0.612 28.394 27.740 0.070 0.000 1.952 62 C HN 0.934 nan 8.230 nan 0.000 0.428 63 D N 2.043 122.464 120.400 0.035 0.000 2.085 63 D HA -0.019 4.621 4.640 0.000 0.000 0.199 63 D C 0.921 177.235 176.300 0.023 0.000 0.981 63 D CA 0.997 55.011 54.000 0.024 0.000 0.834 63 D CB 0.053 40.862 40.800 0.014 0.000 0.992 63 D HN 0.595 nan 8.370 nan 0.000 0.457 64 R N 1.117 121.631 120.500 0.022 0.000 2.460 64 R HA 0.232 4.572 4.340 0.000 0.000 0.303 64 R C -0.632 175.670 176.300 0.003 0.000 0.968 64 R CA -0.409 55.699 56.100 0.013 0.000 0.889 64 R CB 0.850 31.157 30.300 0.011 0.000 1.123 64 R HN -0.027 nan 8.270 nan 0.000 0.455 65 N N 3.940 122.639 118.700 -0.003 0.000 2.440 65 N HA 0.034 4.774 4.740 0.000 0.000 0.265 65 N C -0.689 174.805 175.510 -0.026 0.000 1.239 65 N CA 0.116 53.156 53.050 -0.018 0.000 0.909 65 N CB 0.713 39.194 38.487 -0.010 0.000 1.066 65 N HN 0.255 nan 8.380 nan 0.000 0.474 66 L N 1.625 122.814 121.223 -0.056 0.000 2.334 66 L HA 0.687 5.027 4.340 0.000 0.000 0.272 66 L C -0.200 176.650 176.870 -0.033 0.000 1.020 66 L CA -0.775 54.036 54.840 -0.049 0.000 0.812 66 L CB 1.640 43.651 42.059 -0.080 0.000 1.264 66 L HN 0.515 nan 8.230 nan 0.000 0.439 67 A N 3.938 126.756 122.820 -0.004 0.000 2.605 67 A HA 0.624 4.944 4.320 0.000 0.000 0.293 67 A C -0.734 176.878 177.584 0.045 0.000 1.216 67 A CA -0.427 51.623 52.037 0.023 0.000 0.742 67 A CB 0.563 19.572 19.000 0.016 0.000 1.170 67 A HN 0.662 nan 8.150 nan 0.000 0.443 68 M N 2.674 122.325 119.600 0.084 0.000 2.055 68 M HA 0.311 4.791 4.480 0.000 0.000 0.347 68 M C 0.823 177.208 176.300 0.142 0.000 1.123 68 M CA -0.190 55.162 55.300 0.087 0.000 1.035 68 M CB 1.486 34.114 32.600 0.046 0.000 1.484 68 M HN 0.753 nan 8.290 nan 0.000 0.428 69 G N 3.684 112.543 108.800 0.098 0.000 2.428 69 G HA2 0.395 4.355 3.960 0.000 0.000 0.293 69 G HA3 0.395 4.355 3.960 0.000 0.000 0.293 69 G C -0.312 174.655 174.900 0.112 0.000 1.059 69 G CA -0.272 44.895 45.100 0.111 0.000 1.194 69 G HN 0.527 nan 8.290 nan 0.000 0.435 70 V N 2.886 122.910 119.914 0.183 0.000 2.547 70 V HA 0.274 4.394 4.120 0.000 0.000 0.299 70 V C 0.415 176.595 176.094 0.143 0.000 1.040 70 V CA -1.149 61.230 62.300 0.131 0.000 0.913 70 V CB 1.921 33.790 31.823 0.077 0.000 0.992 70 V HN 0.805 nan 8.190 nan 0.000 0.449 71 N N 3.077 121.829 118.700 0.087 0.000 2.469 71 N HA 0.267 5.007 4.740 0.000 0.000 0.239 71 N C 0.941 176.506 175.510 0.092 0.000 1.053 71 N CA -0.498 52.601 53.050 0.081 0.000 0.937 71 N CB 0.612 39.130 38.487 0.051 0.000 1.163 71 N HN 0.691 nan 8.380 nan 0.000 0.509 72 L N 2.295 123.597 121.223 0.131 0.000 2.261 72 L HA -0.168 4.172 4.340 0.000 0.000 0.216 72 L C 2.012 178.935 176.870 0.088 0.000 1.114 72 L CA 1.007 55.935 54.840 0.147 0.000 0.777 72 L CB -0.442 41.716 42.059 0.165 0.000 0.910 72 L HN 0.610 nan 8.230 nan 0.000 0.440 73 T N -1.483 113.108 114.554 0.062 0.000 2.851 73 T HA -0.094 4.256 4.350 0.000 0.000 0.262 73 T C 2.157 176.875 174.700 0.030 0.000 1.043 73 T CA 1.427 63.551 62.100 0.040 0.000 1.140 73 T CB 0.031 68.917 68.868 0.031 0.000 0.872 73 T HN 0.268 nan 8.240 nan 0.000 0.446 74 S N 1.220 116.938 115.700 0.030 0.000 2.387 74 S HA 0.074 4.544 4.470 0.000 0.000 0.226 74 S C 2.014 176.619 174.600 0.007 0.000 1.026 74 S CA 0.773 58.984 58.200 0.018 0.000 0.972 74 S CB -0.316 62.896 63.200 0.020 0.000 0.814 74 S HN 0.389 nan 8.310 nan 0.000 0.477 75 M N 1.022 120.630 119.600 0.012 0.000 2.229 75 M HA -0.074 4.406 4.480 0.000 0.000 0.264 75 M C 2.248 178.553 176.300 0.007 0.000 1.063 75 M CA 1.108 56.405 55.300 -0.005 0.000 1.114 75 M CB -0.170 32.417 32.600 -0.021 0.000 1.387 75 M HN 0.346 nan 8.290 nan 0.000 0.420 76 S N 0.463 116.178 115.700 0.025 0.000 2.345 76 S HA -0.143 4.327 4.470 0.000 0.000 0.220 76 S C 1.801 176.396 174.600 -0.009 0.000 1.031 76 S CA 1.339 59.551 58.200 0.020 0.000 0.996 76 S CB -0.108 63.111 63.200 0.032 0.000 0.882 76 S HN 0.487 nan 8.310 nan 0.000 0.445 77 K N 0.583 120.978 120.400 -0.009 0.000 2.020 77 K HA -0.115 4.205 4.320 0.000 0.000 0.212 77 K C 2.091 178.654 176.600 -0.062 0.000 1.050 77 K CA 1.926 58.199 56.287 -0.024 0.000 0.929 77 K CB -0.550 31.944 32.500 -0.010 0.000 0.714 77 K HN 0.439 nan 8.250 nan 0.000 0.443 78 I N 1.305 121.829 120.570 -0.076 0.000 2.118 78 I HA -0.332 3.838 4.170 0.000 0.000 0.241 78 I C 2.310 178.342 176.117 -0.140 0.000 1.070 78 I CA 1.376 62.572 61.300 -0.173 0.000 1.327 78 I CB -0.324 37.604 38.000 -0.120 0.000 1.034 78 I HN 0.191 nan 8.210 nan 0.000 0.405 79 L N 0.393 121.591 121.223 -0.042 0.000 2.349 79 L HA -0.210 4.130 4.340 0.000 0.000 0.220 79 L C 2.178 178.951 176.870 -0.162 0.000 1.130 79 L CA 1.188 55.995 54.840 -0.056 0.000 0.791 79 L CB -0.413 41.628 42.059 -0.030 0.000 0.918 79 L HN 0.242 nan 8.230 nan 0.000 0.444 80 K N -1.053 119.277 120.400 -0.117 0.000 2.486 80 K HA -0.007 4.313 4.320 0.000 0.000 0.194 80 K C 1.388 177.917 176.600 -0.118 0.000 1.033 80 K CA 0.297 56.519 56.287 -0.108 0.000 1.004 80 K CB -0.010 32.452 32.500 -0.063 0.000 0.798 80 K HN 0.370 nan 8.250 nan 0.000 0.495 81 C N 1.333 120.550 119.300 -0.139 0.000 2.559 81 C HA 0.347 4.807 4.460 0.000 0.000 0.300 81 C C 0.853 175.798 174.990 -0.075 0.000 1.288 81 C CA -0.869 58.110 59.018 -0.065 0.000 1.699 81 C CB -1.485 26.177 27.740 -0.130 0.000 1.819 81 C HN 0.254 nan 8.230 nan 0.000 0.600 82 A N 0.452 123.058 122.820 -0.357 0.000 2.342 82 A HA 0.706 5.026 4.320 0.000 0.000 0.323 82 A C 0.365 177.764 177.584 -0.309 0.000 1.125 82 A CA -0.034 51.632 52.037 -0.619 0.000 0.785 82 A CB 0.430 18.605 19.000 -1.375 0.000 1.221 82 A HN 0.446 nan 8.150 nan 0.000 0.463 83 G N 0.549 109.230 108.800 -0.199 0.000 2.503 83 G HA2 0.304 4.264 3.960 0.000 0.000 0.257 83 G HA3 0.304 4.264 3.960 0.000 0.000 0.257 83 G C 0.300 175.120 174.900 -0.133 0.000 1.214 83 G CA -0.553 44.477 45.100 -0.116 0.000 0.839 83 G HN 0.741 nan 8.290 nan 0.000 0.559 84 N N 0.088 118.731 118.700 -0.094 0.000 2.609 84 N HA -0.071 4.669 4.740 0.000 0.000 0.190 84 N C 0.909 176.379 175.510 -0.067 0.000 1.157 84 N CA 0.693 53.693 53.050 -0.083 0.000 0.918 84 N CB 0.631 39.082 38.487 -0.059 0.000 0.978 84 N HN 0.573 nan 8.380 nan 0.000 0.448 85 E N 0.022 120.186 120.200 -0.060 0.000 2.572 85 E HA 0.099 4.449 4.350 0.000 0.000 0.220 85 E C -0.562 176.020 176.600 -0.030 0.000 0.945 85 E CA -0.211 56.166 56.400 -0.039 0.000 1.070 85 E CB 0.463 30.149 29.700 -0.023 0.000 1.090 85 E HN 0.129 nan 8.360 nan 0.000 0.506 86 D N 0.172 120.544 120.400 -0.046 0.000 2.368 86 D HA 0.070 4.710 4.640 0.000 0.000 0.240 86 D C 0.282 176.586 176.300 0.007 0.000 1.169 86 D CA 0.305 54.300 54.000 -0.009 0.000 0.906 86 D CB 0.815 41.605 40.800 -0.017 0.000 1.187 86 D HN 0.102 nan 8.370 nan 0.000 0.435 87 I N 1.923 122.529 120.570 0.059 0.000 2.315 87 I HA 0.212 4.382 4.170 0.000 0.000 0.291 87 I C 0.295 176.499 176.117 0.145 0.000 1.006 87 I CA -0.444 60.898 61.300 0.069 0.000 1.265 87 I CB 0.681 38.718 38.000 0.062 0.000 1.387 87 I HN 0.029 nan 8.210 nan 0.000 0.475 88 I N 5.632 126.291 120.570 0.148 0.000 2.437 88 I HA 0.335 4.505 4.170 0.000 0.000 0.298 88 I C -0.138 176.091 176.117 0.187 0.000 0.984 88 I CA -0.276 61.188 61.300 0.272 0.000 1.214 88 I CB 1.753 39.900 38.000 0.244 0.000 1.365 88 I HN 0.463 nan 8.210 nan 0.000 0.469 89 T N 6.583 121.231 114.554 0.156 0.000 2.906 89 T HA 0.461 4.811 4.350 0.000 0.000 0.302 89 T C -0.244 174.449 174.700 -0.012 0.000 1.002 89 T CA -0.520 61.611 62.100 0.052 0.000 0.988 89 T CB 0.829 69.690 68.868 -0.011 0.000 0.972 89 T HN 0.260 nan 8.240 nan 0.000 0.447 90 L N 3.474 124.678 121.223 -0.031 0.000 2.350 90 L HA 0.662 5.002 4.340 0.000 0.000 0.275 90 L C 0.505 177.143 176.870 -0.388 0.000 1.099 90 L CA -0.588 54.197 54.840 -0.091 0.000 0.808 90 L CB 0.919 43.053 42.059 0.125 0.000 1.149 90 L HN 0.466 nan 8.230 nan 0.000 0.442 91 R N 2.348 122.685 120.500 -0.272 0.000 2.523 91 R HA 0.687 5.027 4.340 0.000 0.000 0.278 91 R C -1.749 174.485 176.300 -0.111 0.000 1.150 91 R CA -0.265 55.647 56.100 -0.314 0.000 0.987 91 R CB 1.860 32.023 30.300 -0.229 0.000 1.232 91 R HN 0.792 nan 8.270 nan 0.000 0.424 92 A N 2.835 125.639 122.820 -0.027 0.000 2.485 92 A HA 0.732 5.052 4.320 0.000 0.000 0.292 92 A C -1.358 176.246 177.584 0.033 0.000 1.147 92 A CA -0.742 51.330 52.037 0.057 0.000 0.750 92 A CB 1.870 20.971 19.000 0.168 0.000 1.331 92 A HN 0.583 nan 8.150 nan 0.000 0.419 93 E N 0.947 121.162 120.200 0.024 0.000 2.185 93 E HA 0.220 4.570 4.350 0.000 0.000 0.261 93 E C -0.512 176.100 176.600 0.019 0.000 0.879 93 E CA -0.522 55.885 56.400 0.012 0.000 0.756 93 E CB 1.437 31.135 29.700 -0.004 0.000 1.152 93 E HN 0.612 nan 8.360 nan 0.000 0.416 94 D N 1.553 121.966 120.400 0.021 0.000 2.239 94 D HA -0.194 4.446 4.640 0.000 0.000 0.202 94 D C 0.679 176.985 176.300 0.010 0.000 0.993 94 D CA 1.104 55.114 54.000 0.017 0.000 0.874 94 D CB 0.325 41.133 40.800 0.013 0.000 0.922 94 D HN 0.346 nan 8.370 nan 0.000 0.464 95 N N 0.349 119.053 118.700 0.006 0.000 2.388 95 N HA 0.083 4.823 4.740 0.000 0.000 0.176 95 N C 0.644 176.156 175.510 0.002 0.000 1.062 95 N CA 0.106 53.158 53.050 0.003 0.000 0.895 95 N CB 0.468 38.955 38.487 -0.000 0.000 1.018 95 N HN 0.042 nan 8.380 nan 0.000 0.456 96 A N 0.980 123.801 122.820 0.002 0.000 2.309 96 A HA 0.233 4.553 4.320 0.000 0.000 0.298 96 A C -0.198 177.388 177.584 0.003 0.000 1.165 96 A CA -0.312 51.725 52.037 -0.000 0.000 0.821 96 A CB 0.542 19.538 19.000 -0.006 0.000 1.102 96 A HN -0.056 nan 8.150 nan 0.000 0.500 97 D N 1.352 121.753 120.400 0.002 0.000 2.881 97 D HA 0.242 4.883 4.640 0.000 0.000 0.240 97 D C 0.126 176.427 176.300 0.002 0.000 1.249 97 D CA 0.672 54.675 54.000 0.005 0.000 0.839 97 D CB -0.049 40.755 40.800 0.006 0.000 1.042 97 D HN 0.539 nan 8.370 nan 0.000 0.475 98 T N -0.804 113.749 114.554 -0.001 0.000 2.993 98 T HA 0.458 4.808 4.350 0.000 0.000 0.312 98 T C -1.551 173.144 174.700 -0.009 0.000 1.115 98 T CA -0.952 61.143 62.100 -0.007 0.000 1.027 98 T CB 1.038 69.899 68.868 -0.011 0.000 1.116 98 T HN -0.004 nan 8.240 nan 0.000 0.464 99 L N 3.905 125.117 121.223 -0.018 0.000 2.334 99 L HA 0.943 5.283 4.340 0.000 0.000 0.275 99 L C -0.353 176.496 176.870 -0.035 0.000 1.036 99 L CA -0.444 54.383 54.840 -0.021 0.000 0.807 99 L CB 1.347 43.379 42.059 -0.045 0.000 1.231 99 L HN 0.946 nan 8.230 nan 0.000 0.438 100 A N 5.042 127.834 122.820 -0.047 0.000 2.318 100 A HA 0.744 5.064 4.320 0.000 0.000 0.317 100 A C -1.407 176.120 177.584 -0.094 0.000 1.159 100 A CA -0.432 51.561 52.037 -0.072 0.000 0.799 100 A CB 0.610 19.558 19.000 -0.086 0.000 1.194 100 A HN 0.609 nan 8.150 nan 0.000 0.479 101 L N 3.078 124.227 121.223 -0.123 0.000 2.298 101 L HA 0.509 4.849 4.340 0.000 0.000 0.284 101 L C -0.547 176.057 176.870 -0.444 0.000 1.013 101 L CA -0.218 54.492 54.840 -0.216 0.000 0.824 101 L CB 1.817 43.765 42.059 -0.184 0.000 1.221 101 L HN 0.429 nan 8.230 nan 0.000 0.418 102 V N 3.857 123.559 119.914 -0.352 0.000 2.417 102 V HA 0.502 4.622 4.120 0.000 0.000 0.291 102 V C -0.654 175.343 176.094 -0.161 0.000 1.024 102 V CA -0.531 61.582 62.300 -0.312 0.000 0.861 102 V CB 1.420 33.162 31.823 -0.135 0.000 0.985 102 V HN 0.316 nan 8.190 nan 0.000 0.436 103 F N 2.252 122.250 119.950 0.080 0.000 2.444 103 F HA 0.588 5.115 4.527 0.000 0.000 0.342 103 F C 0.431 176.256 175.800 0.041 0.000 1.121 103 F CA -1.545 56.493 58.000 0.062 0.000 0.997 103 F CB 1.419 40.472 39.000 0.087 0.000 1.130 103 F HN 0.448 nan 8.300 nan 0.000 0.454 104 E N 1.697 122.026 120.200 0.215 0.000 2.145 104 E HA 0.652 5.002 4.350 0.000 0.000 0.270 104 E C -0.678 175.980 176.600 0.097 0.000 0.906 104 E CA -0.893 55.578 56.400 0.118 0.000 0.761 104 E CB 1.902 31.646 29.700 0.074 0.000 1.116 104 E HN 0.695 nan 8.360 nan 0.000 0.408 105 A N 4.911 127.779 122.820 0.079 0.000 2.388 105 A HA 0.267 4.587 4.320 0.000 0.000 0.257 105 A C -1.723 175.882 177.584 0.035 0.000 1.095 105 A CA -1.156 50.913 52.037 0.053 0.000 0.791 105 A CB 0.137 19.165 19.000 0.048 0.000 1.029 105 A HN 0.446 nan 8.150 nan 0.000 0.489 106 P HA -0.216 nan 4.420 nan 0.000 0.212 106 P C -0.131 177.179 177.300 0.017 0.000 1.128 106 P CA 1.993 65.103 63.100 0.017 0.000 0.961 106 P CB -0.388 31.317 31.700 0.010 0.000 0.782 107 N N 0.143 118.852 118.700 0.015 0.000 2.468 107 N HA 0.080 4.820 4.740 0.000 0.000 0.265 107 N C 0.049 175.569 175.510 0.017 0.000 1.199 107 N CA -0.041 53.017 53.050 0.013 0.000 0.928 107 N CB -0.232 38.262 38.487 0.011 0.000 1.059 107 N HN 0.053 nan 8.380 nan 0.000 0.467 108 Q N 1.189 120.999 119.800 0.016 0.000 3.247 108 Q HA 0.009 4.349 4.340 0.000 0.000 0.326 108 Q C 0.109 176.117 176.000 0.013 0.000 1.402 108 Q CA -0.139 55.675 55.803 0.017 0.000 0.994 108 Q CB 0.023 28.770 28.738 0.014 0.000 1.647 108 Q HN 0.725 nan 8.270 nan 0.000 0.523 109 E N 0.581 120.790 120.200 0.015 0.000 2.498 109 E HA 0.085 4.435 4.350 0.000 0.000 0.203 109 E C -0.453 176.155 176.600 0.014 0.000 1.013 109 E CA 0.024 56.431 56.400 0.011 0.000 0.927 109 E CB 0.404 30.110 29.700 0.010 0.000 1.012 109 E HN 0.242 nan 8.360 nan 0.000 0.482 110 K N 0.641 121.054 120.400 0.022 0.000 2.513 110 K HA 0.454 4.774 4.320 0.000 0.000 0.251 110 K C -1.899 174.725 176.600 0.040 0.000 0.939 110 K CA -0.675 55.629 56.287 0.028 0.000 0.793 110 K CB 2.430 34.953 32.500 0.038 0.000 1.241 110 K HN -0.082 nan 8.250 nan 0.000 0.431 111 V N 2.459 122.390 119.914 0.029 0.000 2.623 111 V HA 0.357 4.477 4.120 0.000 0.000 0.304 111 V C -0.817 175.280 176.094 0.006 0.000 1.054 111 V CA -0.827 61.490 62.300 0.029 0.000 0.882 111 V CB 1.983 33.804 31.823 -0.004 0.000 1.002 111 V HN 0.827 nan 8.190 nan 0.000 0.424 112 S N 2.926 118.654 115.700 0.047 0.000 2.475 112 S HA 0.621 5.091 4.470 0.000 0.000 0.298 112 S C -0.801 173.668 174.600 -0.218 0.000 1.119 112 S CA -0.546 57.640 58.200 -0.023 0.000 1.085 112 S CB 1.615 65.007 63.200 0.320 0.000 1.028 112 S HN 0.913 nan 8.310 nan 0.000 0.489 113 D N 1.072 121.209 120.400 -0.437 0.000 2.696 113 D HA 0.444 5.084 4.640 0.000 0.000 0.251 113 D C -1.826 174.102 176.300 -0.619 0.000 1.188 113 D CA -0.313 53.441 54.000 -0.410 0.000 0.876 113 D CB 0.583 41.223 40.800 -0.266 0.000 1.334 113 D HN 0.377 nan 8.370 nan 0.000 0.540 114 Y N 1.890 122.013 120.300 -0.294 0.000 2.350 114 Y HA 0.373 4.923 4.550 0.000 0.000 0.338 114 Y C -0.045 175.760 175.900 -0.158 0.000 0.961 114 Y CA -0.914 57.066 58.100 -0.200 0.000 1.100 114 Y CB 1.887 40.225 38.460 -0.202 0.000 1.179 114 Y HN 0.186 nan 8.280 nan 0.000 0.454 115 E N 4.797 125.001 120.200 0.006 0.000 2.073 115 E HA 0.234 4.584 4.350 0.000 0.000 0.269 115 E C -0.886 175.722 176.600 0.014 0.000 0.917 115 E CA -0.427 55.964 56.400 -0.015 0.000 0.757 115 E CB 2.064 31.741 29.700 -0.038 0.000 1.111 115 E HN 0.709 nan 8.360 nan 0.000 0.410 116 M N 2.876 122.479 119.600 0.005 0.000 2.180 116 M HA 0.235 4.715 4.480 0.000 0.000 0.350 116 M C -0.445 175.852 176.300 -0.004 0.000 1.125 116 M CA -0.548 54.755 55.300 0.005 0.000 1.031 116 M CB 0.809 33.403 32.600 -0.010 0.000 1.623 116 M HN 0.117 nan 8.290 nan 0.000 0.451 117 K N 5.140 125.543 120.400 0.004 0.000 2.412 117 K HA 0.259 4.579 4.320 0.000 0.000 0.284 117 K C -0.640 175.962 176.600 0.004 0.000 1.046 117 K CA -0.017 56.273 56.287 0.004 0.000 0.999 117 K CB 0.412 32.917 32.500 0.009 0.000 0.941 117 K HN 0.673 nan 8.250 nan 0.000 0.474 118 L N 3.527 124.752 121.223 0.004 0.000 2.488 118 L HA 0.496 4.836 4.340 0.000 0.000 0.249 118 L C 0.361 177.242 176.870 0.019 0.000 1.151 118 L CA -0.743 54.103 54.840 0.010 0.000 0.806 118 L CB 0.428 42.492 42.059 0.009 0.000 1.261 118 L HN 0.651 nan 8.230 nan 0.000 0.484 119 M N -1.680 117.937 119.600 0.028 0.000 2.520 119 M HA 0.453 4.933 4.480 0.000 0.000 0.280 119 M C -1.945 174.375 176.300 0.033 0.000 1.232 119 M CA -0.884 54.433 55.300 0.029 0.000 0.892 119 M CB 2.160 34.780 32.600 0.033 0.000 1.728 119 M HN 0.181 nan 8.290 nan 0.000 0.475 120 D N 3.474 123.891 120.400 0.028 0.000 2.325 120 D HA 0.510 5.150 4.640 0.000 0.000 0.251 120 D C -0.947 175.372 176.300 0.032 0.000 1.196 120 D CA 0.195 54.212 54.000 0.028 0.000 0.866 120 D CB 1.138 41.951 40.800 0.022 0.000 1.101 120 D HN 0.498 nan 8.370 nan 0.000 0.476 121 L N 2.584 123.829 121.223 0.036 0.000 2.333 121 L HA 0.259 4.599 4.340 0.000 0.000 0.280 121 L C 0.666 177.555 176.870 0.032 0.000 1.004 121 L CA -0.804 54.060 54.840 0.039 0.000 0.820 121 L CB 1.938 44.027 42.059 0.050 0.000 1.247 121 L HN 0.265 nan 8.230 nan 0.000 0.416 122 D N 2.594 123.012 120.400 0.030 0.000 2.722 122 D HA 0.079 4.719 4.640 0.000 0.000 0.239 122 D C 0.287 176.603 176.300 0.027 0.000 1.249 122 D CA -0.348 53.667 54.000 0.025 0.000 0.830 122 D CB 0.239 41.053 40.800 0.023 0.000 1.025 122 D HN 0.095 nan 8.370 nan 0.000 0.486 123 V N 0.784 120.715 119.914 0.028 0.000 2.902 123 V HA -0.177 3.943 4.120 0.000 0.000 0.297 123 V C 1.028 177.131 176.094 0.015 0.000 1.230 123 V CA 0.524 62.840 62.300 0.026 0.000 1.344 123 V CB 0.040 31.873 31.823 0.017 0.000 0.889 123 V HN 0.373 nan 8.190 nan 0.000 0.515 124 E N 3.942 124.152 120.200 0.016 0.000 2.070 124 E HA 0.096 4.446 4.350 0.000 0.000 0.282 124 E C -0.157 176.425 176.600 -0.031 0.000 1.104 124 E CA -0.526 55.875 56.400 0.002 0.000 0.876 124 E CB 0.405 30.117 29.700 0.020 0.000 1.055 124 E HN 0.569 nan 8.360 nan 0.000 0.401 125 Q N 3.299 123.082 119.800 -0.029 0.000 2.327 125 Q HA 0.311 4.651 4.340 0.000 0.000 0.254 125 Q C -0.344 175.624 176.000 -0.054 0.000 0.952 125 Q CA 0.033 55.810 55.803 -0.043 0.000 0.884 125 Q CB 1.348 30.065 28.738 -0.034 0.000 1.224 125 Q HN 0.620 nan 8.270 nan 0.000 0.422 126 L N -0.078 121.102 121.223 -0.072 0.000 2.323 126 L HA 0.726 5.066 4.340 0.000 0.000 0.265 126 L C 0.153 176.971 176.870 -0.087 0.000 1.012 126 L CA -1.011 53.779 54.840 -0.083 0.000 0.820 126 L CB 2.388 44.382 42.059 -0.108 0.000 1.334 126 L HN 0.652 nan 8.230 nan 0.000 0.427 127 G N 2.014 110.761 108.800 -0.087 0.000 2.574 127 G HA2 0.544 4.504 3.960 0.000 0.000 0.306 127 G HA3 0.544 4.504 3.960 0.000 0.000 0.306 127 G C -0.607 174.225 174.900 -0.113 0.000 1.334 127 G CA -0.488 44.561 45.100 -0.086 0.000 0.954 127 G HN 0.573 nan 8.290 nan 0.000 0.500 128 I N 1.112 121.595 120.570 -0.145 0.000 2.471 128 I HA 0.414 4.585 4.170 0.000 0.000 0.286 128 I C -2.233 173.825 176.117 -0.098 0.000 1.079 128 I CA -1.827 59.360 61.300 -0.189 0.000 1.398 128 I CB 0.936 38.766 38.000 -0.285 0.000 1.403 128 I HN 0.100 nan 8.210 nan 0.000 0.530 129 P HA 0.171 nan 4.420 nan 0.000 0.284 129 P C -0.840 176.442 177.300 -0.030 0.000 1.343 129 P CA -0.383 62.688 63.100 -0.049 0.000 0.826 129 P CB 0.443 32.114 31.700 -0.048 0.000 0.956 130 E N 3.849 124.039 120.200 -0.017 0.000 2.606 130 E HA -0.029 4.321 4.350 0.000 0.000 0.248 130 E C -0.173 176.404 176.600 -0.038 0.000 1.005 130 E CA -0.187 56.213 56.400 0.000 0.000 0.946 130 E CB -0.003 29.698 29.700 0.002 0.000 0.928 130 E HN 0.529 nan 8.360 nan 0.000 0.494 131 Q N 1.640 121.396 119.800 -0.073 0.000 2.683 131 Q HA 0.507 4.847 4.340 0.000 0.000 0.302 131 Q C -1.101 174.708 176.000 -0.319 0.000 1.042 131 Q CA -1.207 54.476 55.803 -0.200 0.000 0.773 131 Q CB 1.302 29.877 28.738 -0.273 0.000 1.508 131 Q HN 0.396 nan 8.270 nan 0.000 0.459 132 E N -0.043 119.940 120.200 -0.362 0.000 2.222 132 E HA 0.416 4.766 4.350 0.000 0.000 0.272 132 E C -1.937 174.353 176.600 -0.517 0.000 0.982 132 E CA -0.530 55.692 56.400 -0.297 0.000 0.842 132 E CB 1.081 30.703 29.700 -0.129 0.000 1.144 132 E HN 0.511 nan 8.360 nan 0.000 0.397 133 Y N 1.558 121.859 120.300 0.002 0.000 2.376 133 Y HA 0.249 4.799 4.550 -0.000 0.000 0.340 133 Y C 1.290 177.188 175.900 -0.003 0.000 0.965 133 Y CA -0.559 57.543 58.100 0.003 0.000 1.078 133 Y CB 2.304 40.761 38.460 -0.005 0.000 1.193 133 Y HN 0.520 nan 8.280 nan 0.000 0.452 134 S N 0.426 116.208 115.700 0.136 0.000 2.382 134 S HA -0.100 4.370 4.470 0.000 0.000 0.228 134 S C 0.241 174.884 174.600 0.072 0.000 1.027 134 S CA 0.815 59.062 58.200 0.077 0.000 0.991 134 S CB -0.113 63.122 63.200 0.059 0.000 0.823 134 S HN 0.608 nan 8.310 nan 0.000 0.469 135 C N 0.961 120.316 119.300 0.091 0.000 2.698 135 C HA 0.757 5.217 4.460 0.000 0.000 0.309 135 C C -0.399 174.595 174.990 0.007 0.000 1.186 135 C CA -0.874 58.166 59.018 0.038 0.000 1.474 135 C CB 1.566 29.316 27.740 0.017 0.000 2.020 135 C HN 0.152 nan 8.230 nan 0.000 0.474 136 V N 3.245 123.144 119.914 -0.026 0.000 2.482 136 V HA 0.524 4.644 4.120 0.000 0.000 0.295 136 V C -0.666 175.382 176.094 -0.077 0.000 1.026 136 V CA -0.362 61.891 62.300 -0.078 0.000 0.856 136 V CB 1.807 33.589 31.823 -0.068 0.000 1.001 136 V HN 0.691 nan 8.190 nan 0.000 0.424 137 V N 5.110 124.961 119.914 -0.105 0.000 2.409 137 V HA 0.488 4.608 4.120 0.000 0.000 0.291 137 V C -0.009 176.013 176.094 -0.118 0.000 1.020 137 V CA -0.794 61.456 62.300 -0.084 0.000 0.848 137 V CB 1.737 33.529 31.823 -0.051 0.000 0.990 137 V HN 0.815 nan 8.190 nan 0.000 0.430 138 K N 6.664 127.011 120.400 -0.089 0.000 2.159 138 K HA 0.900 5.220 4.320 0.000 0.000 0.266 138 K C -0.720 175.841 176.600 -0.064 0.000 0.975 138 K CA -0.562 55.665 56.287 -0.100 0.000 0.865 138 K CB 1.416 33.869 32.500 -0.079 0.000 1.087 138 K HN 0.866 nan 8.250 nan 0.000 0.446 139 M N 1.058 120.616 119.600 -0.070 0.000 2.790 139 M HA 0.389 4.869 4.480 0.000 0.000 0.272 139 M C -2.960 173.337 176.300 -0.006 0.000 1.168 139 M CA -2.057 53.231 55.300 -0.019 0.000 0.829 139 M CB 1.819 34.429 32.600 0.016 0.000 1.675 139 M HN 0.196 nan 8.290 nan 0.000 0.505 140 P HA 0.106 nan 4.420 nan 0.000 0.265 140 P C 0.370 177.723 177.300 0.089 0.000 1.193 140 P CA 0.184 63.313 63.100 0.048 0.000 0.765 140 P CB 0.783 32.511 31.700 0.047 0.000 0.823 141 S N 1.957 117.729 115.700 0.119 0.000 2.402 141 S HA -0.116 4.354 4.470 0.000 0.000 0.229 141 S C 2.193 176.918 174.600 0.209 0.000 1.021 141 S CA 1.199 59.535 58.200 0.227 0.000 0.974 141 S CB -1.499 61.894 63.200 0.321 0.000 0.800 141 S HN 0.560 nan 8.310 nan 0.000 0.484 142 G N 1.432 110.305 108.800 0.121 0.000 2.422 142 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 142 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 142 G C 1.340 176.264 174.900 0.040 0.000 1.146 142 G CA 0.855 45.995 45.100 0.067 0.000 0.769 142 G HN 0.636 nan 8.290 nan 0.000 0.547 143 E N -0.649 119.586 120.200 0.058 0.000 2.047 143 E HA -0.111 4.239 4.350 0.000 0.000 0.191 143 E C 2.057 178.671 176.600 0.022 0.000 0.987 143 E CA 0.605 57.025 56.400 0.033 0.000 0.799 143 E CB -0.256 29.476 29.700 0.053 0.000 0.752 143 E HN 0.328 nan 8.360 nan 0.000 0.449 144 F N 1.403 121.305 119.950 -0.080 0.000 2.069 144 F HA -0.170 4.357 4.527 0.000 0.000 0.298 144 F C 2.041 177.755 175.800 -0.143 0.000 1.113 144 F CA 1.673 59.587 58.000 -0.144 0.000 1.214 144 F CB -0.905 38.040 39.000 -0.091 0.000 0.978 144 F HN 0.090 nan 8.300 nan 0.000 0.474 145 A N 0.550 123.258 122.820 -0.187 0.000 1.873 145 A HA -0.292 4.028 4.320 0.000 0.000 0.218 145 A C 2.279 179.685 177.584 -0.296 0.000 1.193 145 A CA 2.270 54.145 52.037 -0.270 0.000 0.629 145 A CB -0.962 17.994 19.000 -0.074 0.000 0.826 145 A HN 0.408 nan 8.150 nan 0.000 0.447 146 R N 0.268 120.653 120.500 -0.192 0.000 2.083 146 R HA -0.090 4.250 4.340 0.000 0.000 0.237 146 R C 1.841 177.996 176.300 -0.243 0.000 1.137 146 R CA 2.000 57.994 56.100 -0.176 0.000 0.951 146 R CB -0.951 29.287 30.300 -0.103 0.000 0.851 146 R HN 0.602 nan 8.270 nan 0.000 0.434 147 I N -0.452 119.944 120.570 -0.289 0.000 2.151 147 I HA -0.428 3.742 4.170 0.000 0.000 0.243 147 I C 2.253 178.126 176.117 -0.406 0.000 1.080 147 I CA 1.683 62.775 61.300 -0.347 0.000 1.339 147 I CB -0.411 37.282 38.000 -0.510 0.000 1.039 147 I HN 0.260 nan 8.210 nan 0.000 0.409 148 C N -0.030 118.945 119.300 -0.542 0.000 2.435 148 C HA -0.119 4.341 4.460 0.000 0.000 0.279 148 C C 2.951 177.709 174.990 -0.387 0.000 1.321 148 C CA 0.710 59.431 59.018 -0.494 0.000 1.752 148 C CB -1.222 26.136 27.740 -0.637 0.000 1.959 148 C HN 0.448 nan 8.230 nan 0.000 0.500 149 R N 0.969 121.247 120.500 -0.369 0.000 2.075 149 R HA -0.076 4.264 4.340 0.000 0.000 0.226 149 R C 1.744 177.730 176.300 -0.523 0.000 1.114 149 R CA 1.521 57.393 56.100 -0.380 0.000 0.972 149 R CB -0.275 29.854 30.300 -0.285 0.000 0.869 149 R HN 0.442 nan 8.270 nan 0.000 0.437 150 D N 0.918 121.086 120.400 -0.387 0.000 2.088 150 D HA -0.209 4.431 4.640 0.000 0.000 0.191 150 D C 1.986 178.110 176.300 -0.293 0.000 0.992 150 D CA 1.472 55.276 54.000 -0.327 0.000 0.831 150 D CB -0.398 40.304 40.800 -0.163 0.000 0.973 150 D HN 0.247 nan 8.370 nan 0.000 0.447 151 L N 0.930 122.029 121.223 -0.207 0.000 2.129 151 L HA -0.179 4.161 4.340 0.000 0.000 0.212 151 L C 2.472 179.263 176.870 -0.132 0.000 1.087 151 L CA 0.807 55.575 54.840 -0.122 0.000 0.757 151 L CB -0.423 41.585 42.059 -0.086 0.000 0.896 151 L HN -0.065 nan 8.230 nan 0.000 0.434 152 S N -1.401 114.160 115.700 -0.232 0.000 2.440 152 S HA -0.210 4.260 4.470 0.000 0.000 0.240 152 S C 1.581 176.142 174.600 -0.064 0.000 1.014 152 S CA 1.133 59.220 58.200 -0.189 0.000 0.980 152 S CB -0.477 62.564 63.200 -0.265 0.000 0.775 152 S HN 0.604 nan 8.310 nan 0.000 0.499 153 H N -0.650 118.382 119.070 -0.063 0.000 2.544 153 H HA 0.183 4.739 4.556 0.000 0.000 0.269 153 H C 1.461 176.768 175.328 -0.034 0.000 0.970 153 H CA 0.217 56.236 56.048 -0.048 0.000 1.219 153 H CB 0.287 30.022 29.762 -0.045 0.000 1.421 153 H HN 0.297 nan 8.280 nan 0.000 0.555 154 I N -0.238 120.376 120.570 0.075 0.000 2.512 154 I HA 0.144 4.314 4.170 0.000 0.000 0.247 154 I C 1.430 177.562 176.117 0.025 0.000 1.094 154 I CA 0.832 62.157 61.300 0.042 0.000 1.427 154 I CB -0.478 37.539 38.000 0.027 0.000 1.149 154 I HN 0.185 nan 8.210 nan 0.000 0.438 155 G N 0.452 109.259 108.800 0.013 0.000 2.721 155 G HA2 0.311 4.271 3.960 0.000 0.000 0.296 155 G HA3 0.311 4.271 3.960 0.000 0.000 0.296 155 G C -0.152 174.747 174.900 -0.002 0.000 1.383 155 G CA 0.288 45.394 45.100 0.009 0.000 0.788 155 G HN 0.154 nan 8.290 nan 0.000 0.500 156 D N -0.649 119.753 120.400 0.003 0.000 2.183 156 D HA 0.245 4.885 4.640 0.000 0.000 0.205 156 D C 1.125 177.434 176.300 0.014 0.000 0.962 156 D CA 0.971 54.972 54.000 0.001 0.000 0.849 156 D CB 0.286 41.093 40.800 0.012 0.000 0.978 156 D HN 0.598 nan 8.370 nan 0.000 0.488 157 A N 0.459 123.295 122.820 0.027 0.000 2.330 157 A HA 0.594 4.914 4.320 0.000 0.000 0.329 157 A C -0.965 176.656 177.584 0.062 0.000 1.135 157 A CA -0.733 51.334 52.037 0.050 0.000 0.817 157 A CB 2.471 21.494 19.000 0.040 0.000 1.269 157 A HN 0.092 nan 8.150 nan 0.000 0.469 158 V N 1.984 121.964 119.914 0.110 0.000 2.540 158 V HA 0.570 4.690 4.120 0.000 0.000 0.302 158 V C -0.958 175.238 176.094 0.171 0.000 1.035 158 V CA -0.476 61.914 62.300 0.151 0.000 0.873 158 V CB 1.774 33.722 31.823 0.208 0.000 0.992 158 V HN 0.719 nan 8.190 nan 0.000 0.428 159 V N 8.358 128.347 119.914 0.125 0.000 2.385 159 V HA 0.433 4.553 4.120 0.000 0.000 0.269 159 V C 0.205 176.356 176.094 0.094 0.000 1.043 159 V CA -0.225 62.120 62.300 0.075 0.000 0.906 159 V CB 1.179 33.017 31.823 0.025 0.000 0.995 159 V HN 0.699 nan 8.190 nan 0.000 0.467 160 I N 4.270 124.905 120.570 0.109 0.000 2.291 160 I HA 0.276 4.446 4.170 0.000 0.000 0.290 160 I C 0.372 176.440 176.117 -0.081 0.000 1.050 160 I CA 0.303 61.589 61.300 -0.022 0.000 1.245 160 I CB 0.982 39.072 38.000 0.150 0.000 1.405 160 I HN 0.486 nan 8.210 nan 0.000 0.478 161 S N 5.413 121.018 115.700 -0.160 0.000 2.422 161 S HA 0.299 4.769 4.470 0.000 0.000 0.308 161 S C -0.610 173.906 174.600 -0.140 0.000 1.097 161 S CA -0.463 57.673 58.200 -0.107 0.000 1.099 161 S CB 1.159 64.312 63.200 -0.077 0.000 0.976 161 S HN 0.694 nan 8.310 nan 0.000 0.471 162 C N 4.445 123.691 119.300 -0.089 0.000 2.298 162 C HA 0.863 5.323 4.460 0.000 0.000 0.323 162 C C 0.620 175.582 174.990 -0.046 0.000 1.284 162 C CA -0.256 58.714 59.018 -0.080 0.000 1.577 162 C CB -0.885 26.820 27.740 -0.058 0.000 2.249 162 C HN 1.010 nan 8.230 nan 0.000 0.497 163 A N 4.813 127.607 122.820 -0.043 0.000 2.858 163 A HA 0.676 4.996 4.320 0.000 0.000 0.232 163 A C 0.980 178.552 177.584 -0.021 0.000 1.258 163 A CA -0.246 51.775 52.037 -0.027 0.000 0.909 163 A CB 0.408 19.393 19.000 -0.026 0.000 1.491 163 A HN 0.740 nan 8.150 nan 0.000 0.472 164 K N 0.446 120.837 120.400 -0.015 0.000 1.973 164 K HA -0.138 4.182 4.320 0.000 0.000 0.210 164 K C 1.487 178.080 176.600 -0.011 0.000 1.045 164 K CA 2.630 58.910 56.287 -0.011 0.000 0.937 164 K CB -0.570 31.925 32.500 -0.008 0.000 0.721 164 K HN 0.737 nan 8.250 nan 0.000 0.438 165 D N -0.802 119.592 120.400 -0.010 0.000 2.088 165 D HA -0.066 4.574 4.640 0.000 0.000 0.191 165 D C 1.116 177.410 176.300 -0.009 0.000 0.992 165 D CA 1.748 55.743 54.000 -0.008 0.000 0.831 165 D CB -0.571 40.226 40.800 -0.006 0.000 0.973 165 D HN 0.326 nan 8.370 nan 0.000 0.447 166 G N -0.750 108.040 108.800 -0.016 0.000 2.870 166 G HA2 0.458 4.418 3.960 0.000 0.000 0.299 166 G HA3 0.458 4.418 3.960 0.000 0.000 0.299 166 G C -1.686 173.186 174.900 -0.047 0.000 1.324 166 G CA -0.096 44.993 45.100 -0.019 0.000 0.808 166 G HN 0.273 nan 8.290 nan 0.000 0.535 167 V N -0.454 119.422 119.914 -0.063 0.000 2.715 167 V HA 0.876 4.996 4.120 0.000 0.000 0.310 167 V C -0.810 175.151 176.094 -0.222 0.000 1.054 167 V CA -0.861 61.340 62.300 -0.165 0.000 0.928 167 V CB 1.767 33.472 31.823 -0.196 0.000 1.007 167 V HN 0.827 nan 8.190 nan 0.000 0.437 168 K N 4.717 124.905 120.400 -0.353 0.000 2.482 168 K HA 0.567 4.887 4.320 0.000 0.000 0.251 168 K C -2.012 174.334 176.600 -0.423 0.000 0.936 168 K CA -0.512 55.611 56.287 -0.274 0.000 0.791 168 K CB 1.615 34.054 32.500 -0.103 0.000 1.213 168 K HN 0.568 nan 8.250 nan 0.000 0.428 169 F N 1.540 121.522 119.950 0.054 0.000 2.480 169 F HA 0.491 5.018 4.527 0.000 0.000 0.329 169 F C 0.162 175.983 175.800 0.036 0.000 1.091 169 F CA -0.439 57.597 58.000 0.060 0.000 0.972 169 F CB 2.208 41.248 39.000 0.065 0.000 1.150 169 F HN 0.542 nan 8.300 nan 0.000 0.467 170 S N 1.090 116.904 115.700 0.191 0.000 2.547 170 S HA 0.964 5.434 4.470 0.000 0.000 0.270 170 S C -1.162 173.489 174.600 0.085 0.000 1.150 170 S CA -0.779 57.488 58.200 0.112 0.000 0.850 170 S CB 1.750 64.990 63.200 0.066 0.000 1.118 170 S HN 1.110 nan 8.310 nan 0.000 0.461 171 A N 1.032 123.886 122.820 0.058 0.000 2.583 171 A HA 1.016 5.336 4.320 0.000 0.000 0.289 171 A C -0.665 176.936 177.584 0.028 0.000 1.151 171 A CA -0.531 51.530 52.037 0.040 0.000 0.695 171 A CB 1.368 20.387 19.000 0.032 0.000 1.290 171 A HN 2.112 nan 8.150 nan 0.000 0.419 172 S N -1.226 114.487 115.700 0.022 0.000 2.550 172 S HA 0.924 5.394 4.470 0.000 0.000 0.270 172 S C -0.184 174.424 174.600 0.014 0.000 1.145 172 S CA -0.122 58.088 58.200 0.017 0.000 0.852 172 S CB 1.314 64.523 63.200 0.015 0.000 1.119 172 S HN 2.432 nan 8.310 nan 0.000 0.465 173 G N 0.312 109.120 108.800 0.013 0.000 2.578 173 G HA2 0.496 4.456 3.960 0.000 0.000 0.302 173 G HA3 0.496 4.456 3.960 0.000 0.000 0.302 173 G C -0.179 174.726 174.900 0.008 0.000 1.243 173 G CA -0.588 44.518 45.100 0.010 0.000 0.843 173 G HN 0.594 nan 8.290 nan 0.000 0.486 174 E N -0.497 119.707 120.200 0.006 0.000 2.049 174 E HA -0.180 4.170 4.350 0.000 0.000 0.198 174 E C 1.737 178.339 176.600 0.003 0.000 1.007 174 E CA 1.699 58.101 56.400 0.003 0.000 0.809 174 E CB -0.340 29.360 29.700 0.001 0.000 0.749 174 E HN 0.356 nan 8.360 nan 0.000 0.450 175 L N -1.197 120.028 121.223 0.004 0.000 2.955 175 L HA 0.431 4.771 4.340 0.000 0.000 0.238 175 L C 0.669 177.544 176.870 0.008 0.000 1.359 175 L CA 0.176 55.019 54.840 0.004 0.000 1.214 175 L CB -0.021 42.039 42.059 0.002 0.000 1.600 175 L HN 0.150 nan 8.230 nan 0.000 0.442 176 G N 1.244 110.049 108.800 0.008 0.000 2.525 176 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 176 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 176 G C -0.407 174.501 174.900 0.013 0.000 1.238 176 G CA 0.113 45.219 45.100 0.010 0.000 0.926 176 G HN 1.119 nan 8.290 nan 0.000 0.574 177 N N -1.221 117.488 118.700 0.015 0.000 2.825 177 N HA 0.803 5.543 4.740 0.000 0.000 0.253 177 N C -0.231 175.292 175.510 0.022 0.000 1.426 177 N CA 0.529 53.591 53.050 0.019 0.000 0.851 177 N CB 1.331 39.829 38.487 0.018 0.000 1.470 177 N HN 2.019 nan 8.380 nan 0.000 0.517 178 G N -1.067 107.749 108.800 0.027 0.000 2.649 178 G HA2 0.627 4.587 3.960 0.000 0.000 0.290 178 G HA3 0.627 4.587 3.960 0.000 0.000 0.290 178 G C -2.063 172.863 174.900 0.043 0.000 1.426 178 G CA -0.894 44.225 45.100 0.031 0.000 0.794 178 G HN 1.127 nan 8.290 nan 0.000 0.483 179 N N -1.626 117.104 118.700 0.050 0.000 2.598 179 N HA 0.621 5.361 4.740 0.000 0.000 0.263 179 N C -1.486 174.076 175.510 0.086 0.000 1.254 179 N CA -0.847 52.249 53.050 0.075 0.000 0.863 179 N CB 1.817 40.342 38.487 0.063 0.000 1.586 179 N HN 0.526 nan 8.380 nan 0.000 0.491 180 I N 0.096 120.750 120.570 0.141 0.000 2.433 180 I HA 0.410 4.580 4.170 0.000 0.000 0.292 180 I C -0.493 175.734 176.117 0.184 0.000 1.001 180 I CA -0.776 60.613 61.300 0.149 0.000 1.119 180 I CB 1.870 39.964 38.000 0.157 0.000 1.289 180 I HN 0.334 nan 8.210 nan 0.000 0.438 181 K N 6.879 127.352 120.400 0.121 0.000 2.323 181 K HA 0.663 4.983 4.320 0.000 0.000 0.259 181 K C -1.232 175.427 176.600 0.099 0.000 0.947 181 K CA -0.589 55.754 56.287 0.093 0.000 0.819 181 K CB 2.225 34.754 32.500 0.047 0.000 1.109 181 K HN 0.456 nan 8.250 nan 0.000 0.429 182 L N 1.750 123.038 121.223 0.108 0.000 2.334 182 L HA 0.476 4.816 4.340 0.000 0.000 0.276 182 L C -0.297 176.604 176.870 0.052 0.000 1.014 182 L CA -0.644 54.257 54.840 0.100 0.000 0.815 182 L CB 2.024 44.180 42.059 0.162 0.000 1.268 182 L HN 0.604 nan 8.230 nan 0.000 0.428 183 S N 0.979 116.703 115.700 0.040 0.000 2.568 183 S HA 0.397 4.867 4.470 0.000 0.000 0.293 183 S C -0.751 173.861 174.600 0.020 0.000 1.089 183 S CA -0.787 57.426 58.200 0.022 0.000 0.945 183 S CB 2.217 65.427 63.200 0.017 0.000 1.077 183 S HN 0.495 nan 8.310 nan 0.000 0.485 184 Q N 1.080 120.887 119.800 0.011 0.000 2.474 184 Q HA 0.115 4.455 4.340 0.000 0.000 0.256 184 Q C 0.644 176.649 176.000 0.008 0.000 1.048 184 Q CA 0.316 56.123 55.803 0.008 0.000 0.922 184 Q CB 0.404 29.143 28.738 0.002 0.000 1.288 184 Q HN 0.668 nan 8.270 nan 0.000 0.484 185 T N -0.164 114.394 114.554 0.007 0.000 2.766 185 T HA 0.237 4.587 4.350 0.000 0.000 0.295 185 T C -0.108 174.595 174.700 0.004 0.000 1.024 185 T CA -0.046 62.058 62.100 0.007 0.000 1.018 185 T CB 0.928 69.799 68.868 0.005 0.000 1.002 185 T HN 0.545 nan 8.240 nan 0.000 0.532 194 A N 1.251 124.077 122.820 0.010 0.000 2.257 194 A HA 0.677 4.997 4.320 0.000 0.000 0.289 194 A C -0.076 177.513 177.584 0.009 0.000 1.095 194 A CA -0.256 51.786 52.037 0.009 0.000 0.836 194 A CB 0.960 19.963 19.000 0.004 0.000 1.111 194 A HN -0.015 nan 8.150 nan 0.000 0.497 195 V N 1.375 121.296 119.914 0.011 0.000 2.407 195 V HA 0.507 4.627 4.120 0.000 0.000 0.291 195 V C 0.118 176.213 176.094 0.002 0.000 1.018 195 V CA -0.115 62.191 62.300 0.011 0.000 0.842 195 V CB 1.416 33.257 31.823 0.030 0.000 0.996 195 V HN 1.105 nan 8.190 nan 0.000 0.426 196 T N 3.601 118.149 114.554 -0.010 0.000 2.855 196 T HA 0.854 5.204 4.350 0.000 0.000 0.281 196 T C -0.679 174.009 174.700 -0.020 0.000 1.007 196 T CA -0.595 61.496 62.100 -0.015 0.000 1.009 196 T CB 1.713 70.568 68.868 -0.021 0.000 0.983 196 T HN 0.355 nan 8.240 nan 0.000 0.455 197 I N 1.737 122.297 120.570 -0.017 0.000 2.582 197 I HA 0.382 4.552 4.170 0.000 0.000 0.292 197 I C -0.379 175.728 176.117 -0.017 0.000 1.066 197 I CA -0.873 60.416 61.300 -0.020 0.000 1.053 197 I CB 2.492 40.483 38.000 -0.016 0.000 1.241 197 I HN 0.723 nan 8.210 nan 0.000 0.421 198 E N 6.699 126.888 120.200 -0.018 0.000 2.346 198 E HA 0.324 4.674 4.350 0.000 0.000 0.239 198 E C -0.926 175.673 176.600 -0.002 0.000 0.943 198 E CA -0.556 55.839 56.400 -0.009 0.000 0.751 198 E CB 1.823 31.518 29.700 -0.009 0.000 1.241 198 E HN 0.347 nan 8.360 nan 0.000 0.423 199 M N 3.694 123.293 119.600 -0.002 0.000 2.061 199 M HA 0.263 4.743 4.480 0.000 0.000 0.346 199 M C -0.313 175.990 176.300 0.004 0.000 1.112 199 M CA -0.161 55.140 55.300 0.002 0.000 1.021 199 M CB 0.451 33.048 32.600 -0.005 0.000 1.530 199 M HN 0.325 nan 8.290 nan 0.000 0.437 200 N N 2.853 121.559 118.700 0.011 0.000 2.415 200 N HA 0.115 4.855 4.740 0.000 0.000 0.174 200 N C -0.604 174.910 175.510 0.006 0.000 1.048 200 N CA 0.547 53.601 53.050 0.008 0.000 0.895 200 N CB 0.749 39.243 38.487 0.011 0.000 1.036 200 N HN 0.654 nan 8.380 nan 0.000 0.449 201 E N 0.398 120.604 120.200 0.010 0.000 2.291 201 E HA 0.332 4.682 4.350 0.000 0.000 0.276 201 E C -2.797 173.808 176.600 0.008 0.000 0.896 201 E CA -1.809 54.596 56.400 0.008 0.000 0.774 201 E CB 2.811 32.517 29.700 0.010 0.000 1.227 201 E HN -0.104 nan 8.360 nan 0.000 0.413 202 P HA -0.007 nan 4.420 nan 0.000 0.265 202 P C -0.937 176.366 177.300 0.004 0.000 1.193 202 P CA 0.120 63.219 63.100 -0.002 0.000 0.765 202 P CB 0.608 32.304 31.700 -0.007 0.000 0.823 203 V N 3.433 123.350 119.914 0.005 0.000 3.040 203 V HA 0.561 4.681 4.120 0.000 0.000 0.312 203 V C -0.404 175.694 176.094 0.006 0.000 1.115 203 V CA -0.502 61.808 62.300 0.017 0.000 0.998 203 V CB 2.190 34.041 31.823 0.046 0.000 1.042 203 V HN 0.469 nan 8.190 nan 0.000 0.433 204 Q N 2.489 122.294 119.800 0.008 0.000 2.263 204 Q HA 0.749 5.089 4.340 0.000 0.000 0.262 204 Q C -2.391 173.596 176.000 -0.021 0.000 0.984 204 Q CA -0.420 55.378 55.803 -0.008 0.000 0.813 204 Q CB 1.988 30.714 28.738 -0.020 0.000 1.299 204 Q HN 0.727 nan 8.270 nan 0.000 0.428 205 L N 1.956 123.161 121.223 -0.030 0.000 2.434 205 L HA 0.615 4.955 4.340 0.000 0.000 0.260 205 L C -0.836 175.843 176.870 -0.317 0.000 0.983 205 L CA -0.753 53.979 54.840 -0.181 0.000 0.820 205 L CB 2.946 44.916 42.059 -0.148 0.000 1.361 205 L HN 0.582 nan 8.230 nan 0.000 0.410 206 T N 1.571 115.823 114.554 -0.504 0.000 2.771 206 T HA 0.702 5.052 4.350 0.000 0.000 0.281 206 T C -0.926 173.365 174.700 -0.681 0.000 0.982 206 T CA -0.210 61.657 62.100 -0.389 0.000 0.978 206 T CB 0.559 69.306 68.868 -0.201 0.000 0.930 206 T HN 0.107 nan 8.240 nan 0.000 0.447 207 F N 0.860 120.857 119.950 0.078 0.000 2.603 207 F HA 0.683 5.210 4.527 0.000 0.000 0.317 207 F C 0.230 176.068 175.800 0.064 0.000 1.066 207 F CA -1.502 56.546 58.000 0.081 0.000 0.941 207 F CB 1.367 40.440 39.000 0.122 0.000 1.291 207 F HN 0.577 nan 8.300 nan 0.000 0.472 208 A N 2.154 125.138 122.820 0.273 0.000 2.309 208 A HA 0.479 4.799 4.320 0.000 0.000 0.290 208 A C 0.764 178.424 177.584 0.127 0.000 1.206 208 A CA -0.335 51.815 52.037 0.188 0.000 0.850 208 A CB 0.057 19.213 19.000 0.260 0.000 1.118 208 A HN 0.955 nan 8.150 nan 0.000 0.523 209 L N 2.063 123.305 121.223 0.031 0.000 2.191 209 L HA -0.166 4.174 4.340 0.000 0.000 0.212 209 L C 2.707 179.446 176.870 -0.219 0.000 1.103 209 L CA 1.508 56.294 54.840 -0.090 0.000 0.769 209 L CB -0.359 41.636 42.059 -0.106 0.000 0.908 209 L HN 0.965 nan 8.230 nan 0.000 0.438 210 R N -0.332 120.049 120.500 -0.199 0.000 2.091 210 R HA -0.232 4.108 4.340 0.000 0.000 0.238 210 R C 2.211 178.058 176.300 -0.755 0.000 1.136 210 R CA 2.014 57.838 56.100 -0.459 0.000 0.959 210 R CB -0.304 29.777 30.300 -0.365 0.000 0.856 210 R HN 0.268 nan 8.270 nan 0.000 0.437 211 Y N 0.358 120.416 120.300 -0.403 0.000 2.314 211 Y HA 0.001 4.551 4.550 -0.000 0.000 0.294 211 Y C 2.118 177.387 175.900 -1.052 0.000 1.119 211 Y CA 0.726 58.515 58.100 -0.518 0.000 1.179 211 Y CB -0.145 38.121 38.460 -0.322 0.000 1.025 211 Y HN -0.006 nan 8.280 nan 0.000 0.541 212 L N -0.025 120.831 121.223 -0.612 0.000 2.079 212 L HA -0.263 4.077 4.340 0.000 0.000 0.210 212 L C 1.893 178.500 176.870 -0.439 0.000 1.081 212 L CA 1.184 55.711 54.840 -0.522 0.000 0.752 212 L CB -0.487 41.446 42.059 -0.211 0.000 0.896 212 L HN 0.300 nan 8.230 nan 0.000 0.433 213 N N -0.469 117.946 118.700 -0.475 0.000 2.381 213 N HA -0.140 4.600 4.740 0.000 0.000 0.182 213 N C 1.703 177.019 175.510 -0.324 0.000 1.025 213 N CA 1.209 54.006 53.050 -0.421 0.000 0.888 213 N CB -0.085 38.111 38.487 -0.483 0.000 0.965 213 N HN 0.218 nan 8.380 nan 0.000 0.438 214 F N 0.428 120.184 119.950 -0.323 0.000 2.187 214 F HA 0.041 4.569 4.527 0.000 0.000 0.295 214 F C 1.916 177.651 175.800 -0.109 0.000 1.091 214 F CA 0.250 58.132 58.000 -0.196 0.000 1.308 214 F CB -0.751 38.145 39.000 -0.174 0.000 1.030 214 F HN -0.096 nan 8.300 nan 0.000 0.487 215 F N 0.711 120.552 119.950 -0.182 0.000 2.161 215 F HA -0.200 4.327 4.527 0.000 0.000 0.300 215 F C 2.771 178.417 175.800 -0.258 0.000 1.089 215 F CA 1.547 59.176 58.000 -0.617 0.000 1.282 215 F CB -2.277 36.487 39.000 -0.395 0.000 1.010 215 F HN 0.037 nan 8.300 nan 0.000 0.485 216 T N -2.389 112.232 114.554 0.111 0.000 3.098 216 T HA -0.112 4.238 4.350 0.000 0.000 0.266 216 T C 1.573 176.257 174.700 -0.027 0.000 1.145 216 T CA 0.547 62.698 62.100 0.084 0.000 1.092 216 T CB -0.283 68.567 68.868 -0.030 0.000 0.908 216 T HN 0.020 nan 8.240 nan 0.000 0.526 217 K N 1.198 121.587 120.400 -0.019 0.000 2.515 217 K HA 0.269 4.589 4.320 0.000 0.000 0.196 217 K C 2.031 178.588 176.600 -0.072 0.000 1.038 217 K CA 0.800 57.080 56.287 -0.012 0.000 0.967 217 K CB -0.424 32.110 32.500 0.056 0.000 0.780 217 K HN 0.593 nan 8.250 nan 0.000 0.483 218 A N 0.433 123.127 122.820 -0.210 0.000 2.238 218 A HA 0.016 4.336 4.320 0.000 0.000 0.210 218 A C 1.901 179.179 177.584 -0.510 0.000 1.179 218 A CA 0.506 52.304 52.037 -0.398 0.000 0.827 218 A CB -0.328 18.309 19.000 -0.605 0.000 0.856 218 A HN 0.173 nan 8.150 nan 0.000 0.488 219 T N 1.985 116.347 114.554 -0.321 0.000 2.680 219 T HA -0.132 4.218 4.350 0.000 0.000 0.268 219 T C -0.435 174.256 174.700 -0.015 0.000 1.033 219 T CA 1.961 64.028 62.100 -0.055 0.000 1.152 219 T CB -1.185 67.711 68.868 0.046 0.000 0.859 219 T HN 0.536 nan 8.240 nan 0.000 0.452 220 P HA 0.124 nan 4.420 nan 0.000 0.244 220 P C 0.988 178.283 177.300 -0.010 0.000 1.211 220 P CA 0.609 63.700 63.100 -0.014 0.000 0.760 220 P CB -0.278 31.410 31.700 -0.020 0.000 0.961 221 L N -1.812 119.397 121.223 -0.022 0.000 2.463 221 L HA 0.175 4.515 4.340 0.000 0.000 0.219 221 L C 1.104 178.013 176.870 0.066 0.000 1.088 221 L CA 0.443 55.286 54.840 0.007 0.000 0.849 221 L CB 0.188 42.235 42.059 -0.020 0.000 1.012 221 L HN -0.007 nan 8.230 nan 0.000 0.468 222 S N -2.311 113.459 115.700 0.116 0.000 2.537 222 S HA 0.251 4.721 4.470 0.000 0.000 0.271 222 S C 0.606 175.286 174.600 0.133 0.000 1.148 222 S CA -0.537 57.745 58.200 0.138 0.000 0.868 222 S CB 1.806 65.125 63.200 0.198 0.000 1.115 222 S HN 0.015 nan 8.310 nan 0.000 0.461 223 S N 1.612 117.363 115.700 0.084 0.000 2.402 223 S HA 0.057 4.527 4.470 0.000 0.000 0.229 223 S C 1.111 175.753 174.600 0.071 0.000 1.021 223 S CA 1.378 59.618 58.200 0.066 0.000 0.974 223 S CB -0.287 62.937 63.200 0.040 0.000 0.800 223 S HN 1.018 nan 8.310 nan 0.000 0.484 224 T N -1.419 113.171 114.554 0.060 0.000 2.907 224 T HA 0.728 5.078 4.350 0.000 0.000 0.290 224 T C -0.991 173.686 174.700 -0.037 0.000 1.066 224 T CA -0.773 61.335 62.100 0.015 0.000 1.012 224 T CB 1.995 70.852 68.868 -0.020 0.000 1.184 224 T HN -0.039 nan 8.240 nan 0.000 0.522 225 V N 1.609 121.427 119.914 -0.160 0.000 3.012 225 V HA 0.809 4.929 4.120 0.000 0.000 0.307 225 V C -0.633 175.232 176.094 -0.381 0.000 1.166 225 V CA -0.028 62.027 62.300 -0.409 0.000 0.974 225 V CB 2.344 33.767 31.823 -0.667 0.000 1.040 225 V HN 1.479 nan 8.190 nan 0.000 0.428 226 T N 4.871 119.177 114.554 -0.413 0.000 2.823 226 T HA 0.756 5.106 4.350 0.000 0.000 0.279 226 T C -0.872 173.580 174.700 -0.414 0.000 0.998 226 T CA -0.640 61.256 62.100 -0.340 0.000 0.994 226 T CB 1.315 70.025 68.868 -0.263 0.000 0.960 226 T HN 0.609 nan 8.240 nan 0.000 0.448 227 L N 2.746 123.753 121.223 -0.359 0.000 2.313 227 L HA 0.586 4.926 4.340 0.000 0.000 0.283 227 L C -0.079 176.616 176.870 -0.291 0.000 1.013 227 L CA -0.848 53.781 54.840 -0.352 0.000 0.816 227 L CB 2.067 43.948 42.059 -0.297 0.000 1.236 227 L HN 0.720 nan 8.230 nan 0.000 0.419 228 S N 4.634 120.108 115.700 -0.377 0.000 2.640 228 S HA 0.708 5.178 4.470 0.000 0.000 0.320 228 S C -0.338 174.051 174.600 -0.351 0.000 1.097 228 S CA -0.679 57.241 58.200 -0.467 0.000 1.092 228 S CB 1.252 63.910 63.200 -0.904 0.000 0.988 228 S HN 0.482 nan 8.310 nan 0.000 0.470 229 M N 1.711 121.289 119.600 -0.037 0.000 2.821 229 M HA 0.752 5.232 4.480 0.000 0.000 0.304 229 M C -0.127 176.373 176.300 0.333 0.000 1.233 229 M CA -0.756 54.648 55.300 0.174 0.000 0.851 229 M CB 2.085 34.781 32.600 0.159 0.000 1.723 229 M HN 0.530 nan 8.290 nan 0.000 0.493 230 S N -0.232 115.641 115.700 0.288 0.000 2.580 230 S HA 0.619 5.089 4.470 0.000 0.000 0.281 230 S C -1.578 173.105 174.600 0.138 0.000 1.129 230 S CA -0.688 57.626 58.200 0.191 0.000 0.862 230 S CB 1.261 64.551 63.200 0.150 0.000 1.090 230 S HN 0.916 nan 8.310 nan 0.000 0.451 231 A N 2.608 125.474 122.820 0.077 0.000 2.567 231 A HA 0.389 4.709 4.320 0.000 0.000 0.240 231 A C 0.591 178.207 177.584 0.052 0.000 1.053 231 A CA 1.236 53.305 52.037 0.053 0.000 0.755 231 A CB -0.788 18.227 19.000 0.025 0.000 0.978 231 A HN 1.378 nan 8.150 nan 0.000 0.507 232 D N -0.833 119.596 120.400 0.048 0.000 2.697 232 D HA -0.075 4.565 4.640 0.000 0.000 0.235 232 D C -0.226 176.118 176.300 0.072 0.000 1.167 232 D CA 1.638 55.664 54.000 0.044 0.000 0.656 232 D CB -1.309 39.504 40.800 0.020 0.000 1.025 232 D HN 1.582 nan 8.370 nan 0.000 0.419 233 V N -3.653 116.340 119.914 0.130 0.000 3.216 233 V HA 0.817 4.937 4.120 0.000 0.000 0.302 233 V C -2.711 173.547 176.094 0.273 0.000 1.286 233 V CA -2.034 60.366 62.300 0.166 0.000 1.048 233 V CB 2.066 33.978 31.823 0.148 0.000 1.081 233 V HN -0.106 nan 8.190 nan 0.000 0.442 234 P HA 0.306 nan 4.420 nan 0.000 0.268 234 P C -0.471 177.037 177.300 0.346 0.000 1.204 234 P CA 0.031 63.342 63.100 0.352 0.000 0.768 234 P CB 0.404 32.295 31.700 0.318 0.000 0.842 235 L N 5.132 126.493 121.223 0.230 0.000 2.426 235 L HA 0.267 4.607 4.340 0.000 0.000 0.271 235 L C -0.841 175.946 176.870 -0.138 0.000 1.169 235 L CA 0.118 54.921 54.840 -0.060 0.000 0.836 235 L CB 0.613 42.248 42.059 -0.705 0.000 1.112 235 L HN 0.072 nan 8.230 nan 0.000 0.465 236 V N 5.560 125.293 119.914 -0.302 0.000 2.384 236 V HA 0.465 4.585 4.120 0.000 0.000 0.287 236 V C -0.334 175.493 176.094 -0.445 0.000 1.020 236 V CA -0.624 61.380 62.300 -0.493 0.000 0.850 236 V CB 1.494 32.913 31.823 -0.673 0.000 0.987 236 V HN 0.602 nan 8.190 nan 0.000 0.436 237 V N 4.753 124.426 119.914 -0.401 0.000 2.378 237 V HA 0.502 4.622 4.120 0.000 0.000 0.288 237 V C -0.161 175.753 176.094 -0.299 0.000 1.016 237 V CA -0.437 61.666 62.300 -0.329 0.000 0.840 237 V CB 1.533 33.290 31.823 -0.110 0.000 0.994 237 V HN 0.984 nan 8.190 nan 0.000 0.431 238 E N 4.171 124.126 120.200 -0.407 0.000 2.234 238 E HA 0.552 4.902 4.350 0.000 0.000 0.266 238 E C -1.995 174.387 176.600 -0.362 0.000 0.877 238 E CA -0.655 55.567 56.400 -0.296 0.000 0.758 238 E CB 1.874 31.394 29.700 -0.301 0.000 1.170 238 E HN 0.606 nan 8.360 nan 0.000 0.415 239 Y N 2.753 123.040 120.300 -0.022 0.000 2.341 239 Y HA 0.334 4.884 4.550 -0.000 0.000 0.338 239 Y C 0.202 176.116 175.900 0.023 0.000 0.965 239 Y CA -1.042 57.066 58.100 0.013 0.000 1.108 239 Y CB 1.380 39.882 38.460 0.070 0.000 1.180 239 Y HN 0.233 nan 8.280 nan 0.000 0.458 240 K N 3.998 124.479 120.400 0.135 0.000 2.185 240 K HA 0.407 4.727 4.320 0.000 0.000 0.271 240 K C -0.419 176.247 176.600 0.110 0.000 1.013 240 K CA -0.230 56.120 56.287 0.106 0.000 0.943 240 K CB 1.219 33.744 32.500 0.041 0.000 0.998 240 K HN 0.712 nan 8.250 nan 0.000 0.468 241 I N 2.403 123.028 120.570 0.093 0.000 2.620 241 I HA 0.104 4.274 4.170 0.000 0.000 0.280 241 I C 0.099 176.237 176.117 0.036 0.000 1.143 241 I CA -0.735 60.598 61.300 0.055 0.000 1.163 241 I CB 0.726 38.747 38.000 0.035 0.000 1.461 241 I HN 0.553 nan 8.210 nan 0.000 0.530 242 A N 4.209 127.048 122.820 0.032 0.000 2.212 242 A HA -0.217 4.103 4.320 0.000 0.000 0.321 242 A C 1.174 178.766 177.584 0.013 0.000 0.822 242 A CA 1.131 53.180 52.037 0.020 0.000 1.377 242 A CB -0.425 18.582 19.000 0.012 0.000 0.654 242 A HN 0.924 nan 8.150 nan 0.000 0.282 243 D N 0.318 120.729 120.400 0.019 0.000 2.955 243 D HA -0.266 4.374 4.640 0.000 0.000 0.205 243 D C 0.936 177.251 176.300 0.025 0.000 1.104 243 D CA 1.947 55.959 54.000 0.020 0.000 1.005 243 D CB -0.785 40.022 40.800 0.012 0.000 1.123 243 D HN 0.674 nan 8.370 nan 0.000 0.407 244 M N -0.606 119.007 119.600 0.022 0.000 2.557 244 M HA 0.254 4.734 4.480 0.000 0.000 0.262 244 M C 1.654 177.985 176.300 0.052 0.000 1.168 244 M CA 2.107 57.425 55.300 0.030 0.000 1.194 244 M CB 0.367 32.960 32.600 -0.011 0.000 1.311 244 M HN 0.312 nan 8.290 nan 0.000 0.489 245 G N -0.817 108.014 108.800 0.052 0.000 2.530 245 G HA2 0.104 4.064 3.960 0.000 0.000 0.081 245 G HA3 0.104 4.064 3.960 0.000 0.000 0.081 245 G C -0.837 174.137 174.900 0.122 0.000 1.062 245 G CA -0.099 45.043 45.100 0.069 0.000 1.108 245 G HN 0.552 nan 8.290 nan 0.000 0.466 246 H N -1.405 117.653 119.070 -0.019 0.000 2.883 246 H HA 0.764 5.320 4.556 0.000 0.000 0.277 246 H C -2.255 173.033 175.328 -0.067 0.000 1.451 246 H CA -0.780 55.250 56.048 -0.030 0.000 1.157 246 H CB 1.457 31.193 29.762 -0.043 0.000 1.851 246 H HN 1.223 nan 8.280 nan 0.000 0.566 247 L N 1.286 122.534 121.223 0.042 0.000 2.482 247 L HA 0.457 4.797 4.340 0.000 0.000 0.269 247 L C -1.221 175.590 176.870 -0.097 0.000 0.967 247 L CA -0.255 54.500 54.840 -0.141 0.000 0.851 247 L CB 1.570 43.547 42.059 -0.138 0.000 1.242 247 L HN 0.656 nan 8.230 nan 0.000 0.404 248 K N 4.494 124.767 120.400 -0.213 0.000 2.270 248 K HA 0.601 4.921 4.320 0.000 0.000 0.255 248 K C -1.726 174.571 176.600 -0.504 0.000 0.936 248 K CA -0.511 55.605 56.287 -0.285 0.000 0.809 248 K CB 1.965 34.346 32.500 -0.199 0.000 1.131 248 K HN 0.387 nan 8.250 nan 0.000 0.427 249 Y N 1.681 121.708 120.300 -0.454 0.000 2.328 249 Y HA 0.307 4.857 4.550 0.000 0.000 0.336 249 Y C -0.869 174.658 175.900 -0.622 0.000 0.960 249 Y CA -0.759 56.952 58.100 -0.647 0.000 1.134 249 Y CB 1.095 38.737 38.460 -1.363 0.000 1.166 249 Y HN 0.430 nan 8.280 nan 0.000 0.464 250 Y N 3.832 124.060 120.300 -0.119 0.000 2.331 250 Y HA 0.521 5.071 4.550 -0.000 0.000 0.338 250 Y C -0.671 175.298 175.900 0.115 0.000 0.992 250 Y CA -0.945 57.148 58.100 -0.012 0.000 1.121 250 Y CB 1.458 39.929 38.460 0.018 0.000 1.184 250 Y HN 0.448 nan 8.280 nan 0.000 0.469 251 L N 3.498 124.906 121.223 0.308 0.000 2.333 251 L HA 0.839 5.179 4.340 0.000 0.000 0.280 251 L C -0.320 176.766 176.870 0.359 0.000 1.004 251 L CA -0.878 54.184 54.840 0.371 0.000 0.820 251 L CB 1.134 43.446 42.059 0.422 0.000 1.247 251 L HN 0.688 nan 8.230 nan 0.000 0.416 252 A N 7.572 130.564 122.820 0.287 0.000 2.440 252 A HA 0.632 4.952 4.320 0.000 0.000 0.251 252 A C -2.355 175.424 177.584 0.325 0.000 1.089 252 A CA -0.883 51.308 52.037 0.258 0.000 0.779 252 A CB -0.615 18.465 19.000 0.134 0.000 1.022 252 A HN 0.643 nan 8.150 nan 0.000 0.492 253 P HA 0.270 nan 4.420 nan 0.000 0.277 253 P C -0.886 176.370 177.300 -0.074 0.000 1.271 253 P CA -0.400 62.667 63.100 -0.055 0.000 0.795 253 P CB 0.737 32.306 31.700 -0.219 0.000 1.101 254 K N 0.454 120.749 120.400 -0.176 0.000 2.185 254 K HA 0.462 4.782 4.320 0.000 0.000 0.269 254 K C -0.183 176.361 176.600 -0.094 0.000 0.987 254 K CA -0.722 55.510 56.287 -0.091 0.000 0.865 254 K CB 0.652 33.107 32.500 -0.075 0.000 1.090 254 K HN 0.298 nan 8.250 nan 0.000 0.450 255 I N 2.192 122.732 120.570 -0.050 0.000 2.566 255 I HA 0.127 4.297 4.170 0.000 0.000 0.303 255 I C 0.505 176.603 176.117 -0.032 0.000 0.983 255 I CA 0.069 61.344 61.300 -0.041 0.000 1.235 255 I CB 1.602 39.590 38.000 -0.021 0.000 1.386 255 I HN 0.663 nan 8.210 nan 0.000 0.494 256 E N 2.853 123.035 120.200 -0.029 0.000 2.001 256 E HA 0.480 4.830 4.350 0.000 0.000 0.279 256 E C -0.145 176.446 176.600 -0.014 0.000 1.045 256 E CA -0.173 56.214 56.400 -0.022 0.000 0.833 256 E CB -0.591 29.095 29.700 -0.023 0.000 1.077 256 E HN 0.794 nan 8.360 nan 0.000 0.397 257 D N 2.037 122.431 120.400 -0.009 0.000 2.349 257 D HA 0.471 5.111 4.640 0.000 0.000 0.266 257 D C 0.388 176.685 176.300 -0.005 0.000 1.293 257 D CA 0.316 54.313 54.000 -0.005 0.000 0.926 257 D CB 0.031 40.830 40.800 -0.002 0.000 1.090 257 D HN 0.923 nan 8.370 nan 0.000 0.502 258 E N 1.437 121.634 120.200 -0.005 0.000 1.996 258 E HA 0.596 4.946 4.350 0.000 0.000 0.280 258 E C 0.773 177.372 176.600 -0.002 0.000 1.092 258 E CA 0.691 57.089 56.400 -0.004 0.000 0.862 258 E CB -1.316 28.381 29.700 -0.005 0.000 1.066 258 E HN 1.962 nan 8.360 nan 0.000 0.396 259 E N 0.000 120.199 120.200 -0.002 0.000 2.725 259 E HA 0.000 4.350 4.350 0.000 0.000 0.291 259 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 259 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 259 E HN 0.000 nan 8.360 nan 0.000 0.440