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 2zvl_1_B 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 KLSQTXXXXX XXXAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKI 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 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 F N 3.934 123.810 119.950 -0.124 0.000 2.467 2 F HA 0.854 5.382 4.527 0.001 0.000 0.336 2 F C -1.070 174.603 175.800 -0.212 0.000 1.123 2 F CA -0.297 57.588 58.000 -0.192 0.000 0.964 2 F CB 1.226 40.125 39.000 -0.169 0.000 1.136 2 F HN 0.727 nan 8.300 nan 0.000 0.447 3 E N 4.586 124.198 120.200 -0.981 0.000 2.275 3 E HA 0.754 5.105 4.350 0.001 0.000 0.270 3 E C -2.008 173.997 176.600 -0.991 0.000 0.882 3 E CA -0.915 54.911 56.400 -0.957 0.000 0.758 3 E CB 1.798 31.230 29.700 -0.447 0.000 1.195 3 E HN 0.877 nan 8.360 nan 0.000 0.419 4 A N 4.661 126.977 122.820 -0.840 0.000 2.402 4 A HA 0.544 4.865 4.320 0.001 0.000 0.291 4 A C -1.117 176.424 177.584 -0.073 0.000 1.051 4 A CA -0.703 51.054 52.037 -0.467 0.000 0.716 4 A CB 1.195 19.814 19.000 -0.636 0.000 1.223 4 A HN 0.620 nan 8.150 nan 0.000 0.425 5 R N 2.535 123.103 120.500 0.113 0.000 2.338 5 R HA 0.652 4.993 4.340 0.001 0.000 0.317 5 R C -1.811 174.685 176.300 0.326 0.000 0.968 5 R CA -0.611 55.596 56.100 0.179 0.000 0.849 5 R CB 0.955 31.311 30.300 0.093 0.000 1.128 5 R HN 0.565 nan 8.270 nan 0.000 0.448 6 L N 5.928 127.315 121.223 0.273 0.000 2.319 6 L HA 0.262 4.603 4.340 0.001 0.000 0.281 6 L C 0.301 177.230 176.870 0.099 0.000 1.005 6 L CA -0.174 54.770 54.840 0.173 0.000 0.828 6 L CB 1.976 44.125 42.059 0.151 0.000 1.227 6 L HN 0.629 nan 8.230 nan 0.000 0.415 7 V N 2.709 122.660 119.914 0.061 0.000 2.283 7 V HA -0.124 3.997 4.120 0.001 0.000 0.243 7 V C 1.231 177.341 176.094 0.028 0.000 1.039 7 V CA 1.221 63.548 62.300 0.045 0.000 1.016 7 V CB -0.310 31.534 31.823 0.034 0.000 0.650 7 V HN 0.864 nan 8.190 nan 0.000 0.449 8 Q N 0.584 120.388 119.800 0.005 0.000 2.815 8 Q HA 0.124 4.465 4.340 0.001 0.000 0.235 8 Q C 1.437 177.434 176.000 -0.004 0.000 1.354 8 Q CA 0.210 56.009 55.803 -0.006 0.000 0.953 8 Q CB 0.238 28.964 28.738 -0.020 0.000 1.613 8 Q HN 0.567 nan 8.270 nan 0.000 0.572 9 G N 0.833 109.639 108.800 0.009 0.000 2.501 9 G HA2 -0.291 3.669 3.960 0.001 0.000 0.220 9 G HA3 -0.291 3.669 3.960 0.001 0.000 0.220 9 G C 1.418 176.308 174.900 -0.017 0.000 1.114 9 G CA 0.867 45.974 45.100 0.011 0.000 0.757 9 G HN 0.663 nan 8.290 nan 0.000 0.559 10 S N 0.722 116.407 115.700 -0.027 0.000 2.383 10 S HA -0.102 4.369 4.470 0.001 0.000 0.229 10 S C 2.238 176.829 174.600 -0.015 0.000 1.030 10 S CA 1.014 59.195 58.200 -0.031 0.000 1.002 10 S CB -0.375 62.809 63.200 -0.027 0.000 0.829 10 S HN 0.351 nan 8.310 nan 0.000 0.467 11 I N 0.897 121.461 120.570 -0.011 0.000 2.151 11 I HA -0.186 3.985 4.170 0.001 0.000 0.243 11 I C 2.496 178.627 176.117 0.024 0.000 1.080 11 I CA 1.251 62.548 61.300 -0.005 0.000 1.339 11 I CB -0.380 37.602 38.000 -0.029 0.000 1.039 11 I HN 0.293 nan 8.210 nan 0.000 0.409 12 L N 0.710 121.963 121.223 0.049 0.000 2.201 12 L HA -0.158 4.183 4.340 0.001 0.000 0.212 12 L C 2.293 179.215 176.870 0.088 0.000 1.105 12 L CA 1.757 56.664 54.840 0.112 0.000 0.775 12 L CB -0.624 41.527 42.059 0.153 0.000 0.913 12 L HN 0.125 nan 8.230 nan 0.000 0.440 13 K N -0.666 119.751 120.400 0.028 0.000 2.031 13 K HA -0.128 4.192 4.320 0.001 0.000 0.205 13 K C 2.039 178.652 176.600 0.022 0.000 1.049 13 K CA 1.317 57.607 56.287 0.006 0.000 0.939 13 K CB -0.172 32.302 32.500 -0.045 0.000 0.717 13 K HN 0.238 nan 8.250 nan 0.000 0.438 14 K N 0.927 121.334 120.400 0.013 0.000 2.063 14 K HA -0.122 4.199 4.320 0.001 0.000 0.208 14 K C 2.146 178.764 176.600 0.029 0.000 1.048 14 K CA 1.236 57.529 56.287 0.010 0.000 0.928 14 K CB -0.262 32.236 32.500 -0.003 0.000 0.713 14 K HN -0.071 nan 8.250 nan 0.000 0.442 15 V N 1.626 121.569 119.914 0.049 0.000 2.255 15 V HA -0.271 3.849 4.120 0.001 0.000 0.247 15 V C 2.222 178.376 176.094 0.101 0.000 1.051 15 V CA 1.737 64.078 62.300 0.069 0.000 1.018 15 V CB -0.389 31.493 31.823 0.098 0.000 0.641 15 V HN 0.210 nan 8.190 nan 0.000 0.445 16 L N -0.376 120.928 121.223 0.135 0.000 2.083 16 L HA -0.175 4.165 4.340 0.001 0.000 0.209 16 L C 2.521 179.449 176.870 0.097 0.000 1.083 16 L CA 1.787 56.715 54.840 0.147 0.000 0.752 16 L CB -0.636 41.512 42.059 0.148 0.000 0.899 16 L HN 0.313 nan 8.230 nan 0.000 0.433 17 E N -0.087 120.153 120.200 0.067 0.000 2.085 17 E HA -0.221 4.130 4.350 0.001 0.000 0.194 17 E C 2.163 178.800 176.600 0.061 0.000 0.994 17 E CA 1.533 57.962 56.400 0.048 0.000 0.801 17 E CB -0.179 29.536 29.700 0.026 0.000 0.743 17 E HN 0.428 nan 8.360 nan 0.000 0.453 18 A N -0.523 122.341 122.820 0.073 0.000 2.016 18 A HA 0.041 4.362 4.320 0.001 0.000 0.217 18 A C 2.142 179.826 177.584 0.167 0.000 1.162 18 A CA 0.647 52.752 52.037 0.113 0.000 0.662 18 A CB -0.276 18.789 19.000 0.108 0.000 0.812 18 A HN 0.272 nan 8.150 nan 0.000 0.450 19 L N -0.361 120.937 121.223 0.124 0.000 2.034 19 L HA -0.108 4.232 4.340 0.001 0.000 0.203 19 L C 2.527 179.454 176.870 0.095 0.000 1.074 19 L CA 1.601 56.511 54.840 0.117 0.000 0.748 19 L CB -0.496 41.616 42.059 0.087 0.000 0.905 19 L HN 0.492 nan 8.230 nan 0.000 0.439 20 K N 0.284 120.731 120.400 0.078 0.000 2.144 20 K HA -0.295 4.026 4.320 0.001 0.000 0.209 20 K C 1.511 178.103 176.600 -0.014 0.000 1.047 20 K CA 2.261 58.575 56.287 0.044 0.000 0.927 20 K CB -0.262 32.266 32.500 0.047 0.000 0.716 20 K HN 0.313 nan 8.250 nan 0.000 0.454 21 D N 0.552 120.935 120.400 -0.028 0.000 2.117 21 D HA -0.126 4.515 4.640 0.001 0.000 0.198 21 D C 1.962 178.024 176.300 -0.397 0.000 0.982 21 D CA 0.972 54.886 54.000 -0.143 0.000 0.828 21 D CB -0.018 40.771 40.800 -0.018 0.000 0.967 21 D HN 0.234 nan 8.370 nan 0.000 0.464 22 L N 0.524 121.616 121.223 -0.219 0.000 2.127 22 L HA 0.138 4.479 4.340 0.001 0.000 0.203 22 L C 0.750 177.567 176.870 -0.088 0.000 1.080 22 L CA 1.038 55.754 54.840 -0.207 0.000 0.768 22 L CB 0.090 42.250 42.059 0.168 0.000 0.924 22 L HN -0.037 nan 8.230 nan 0.000 0.444 23 I N -4.662 115.902 120.570 -0.010 0.000 2.769 23 I HA 0.449 4.620 4.170 0.001 0.000 0.298 23 I C -0.005 176.129 176.117 0.028 0.000 1.128 23 I CA -0.776 60.540 61.300 0.026 0.000 1.031 23 I CB 1.636 39.677 38.000 0.069 0.000 1.235 23 I HN -0.238 nan 8.210 nan 0.000 0.423 24 N N 1.930 120.649 118.700 0.032 0.000 2.368 24 N HA -0.007 4.734 4.740 0.001 0.000 0.176 24 N C -0.304 175.244 175.510 0.065 0.000 1.021 24 N CA 0.657 53.730 53.050 0.038 0.000 0.888 24 N CB 0.123 38.626 38.487 0.027 0.000 0.995 24 N HN 0.827 nan 8.380 nan 0.000 0.437 25 E N -0.416 119.829 120.200 0.075 0.000 2.308 25 E HA 0.760 5.110 4.350 0.001 0.000 0.275 25 E C -1.480 175.185 176.600 0.108 0.000 0.890 25 E CA -1.210 55.247 56.400 0.095 0.000 0.754 25 E CB 2.521 32.266 29.700 0.073 0.000 1.207 25 E HN -0.011 nan 8.360 nan 0.000 0.426 26 A N 1.189 124.100 122.820 0.153 0.000 2.602 26 A HA 0.609 4.930 4.320 0.001 0.000 0.290 26 A C -1.509 176.199 177.584 0.208 0.000 1.114 26 A CA -0.731 51.385 52.037 0.131 0.000 0.683 26 A CB 1.753 20.794 19.000 0.069 0.000 1.281 26 A HN 0.786 nan 8.150 nan 0.000 0.416 27 C N 0.620 120.000 119.300 0.133 0.000 2.281 27 C HA 0.760 5.221 4.460 0.001 0.000 0.325 27 C C -1.294 173.791 174.990 0.159 0.000 1.282 27 C CA -0.688 58.433 59.018 0.171 0.000 1.640 27 C CB -1.106 26.683 27.740 0.082 0.000 2.288 27 C HN 0.567 nan 8.230 nan 0.000 0.507 28 W N 5.232 126.517 121.300 -0.024 0.000 2.357 28 W HA 0.330 4.990 4.660 0.001 0.000 0.317 28 W C -0.020 176.453 176.519 -0.077 0.000 1.101 28 W CA -0.177 57.144 57.345 -0.040 0.000 1.380 28 W CB 0.338 29.774 29.460 -0.040 0.000 1.266 28 W HN 0.599 nan 8.180 nan 0.000 0.419 29 D N 3.866 124.297 120.400 0.052 0.000 2.339 29 D HA 0.187 4.828 4.640 0.001 0.000 0.241 29 D C 0.079 176.367 176.300 -0.020 0.000 1.183 29 D CA -0.065 53.937 54.000 0.003 0.000 0.859 29 D CB 0.824 41.611 40.800 -0.022 0.000 1.067 29 D HN -0.016 nan 8.370 nan 0.000 0.484 30 I N 1.873 122.397 120.570 -0.077 0.000 2.392 30 I HA 0.381 4.552 4.170 0.001 0.000 0.295 30 I C 0.801 176.878 176.117 -0.066 0.000 0.985 30 I CA -0.629 60.578 61.300 -0.156 0.000 1.221 30 I CB 0.850 38.562 38.000 -0.481 0.000 1.366 30 I HN 0.315 nan 8.210 nan 0.000 0.467 31 S N 2.530 118.249 115.700 0.032 0.000 2.643 31 S HA 0.343 4.813 4.470 0.001 0.000 0.270 31 S C 0.492 175.196 174.600 0.175 0.000 1.166 31 S CA -0.569 57.671 58.200 0.066 0.000 0.815 31 S CB 1.233 64.452 63.200 0.031 0.000 1.139 31 S HN 0.368 nan 8.310 nan 0.000 0.472 32 S N 1.129 116.919 115.700 0.149 0.000 2.440 32 S HA -0.099 4.372 4.470 0.001 0.000 0.238 32 S C 1.844 176.480 174.600 0.060 0.000 1.010 32 S CA 1.674 59.986 58.200 0.186 0.000 0.972 32 S CB -0.649 62.617 63.200 0.111 0.000 0.774 32 S HN 0.911 nan 8.310 nan 0.000 0.501 33 S N -0.143 115.560 115.700 0.005 0.000 2.501 33 S HA 0.503 4.973 4.470 0.001 0.000 0.220 33 S C 1.079 175.588 174.600 -0.152 0.000 0.997 33 S CA 0.373 58.534 58.200 -0.065 0.000 0.919 33 S CB 0.279 63.462 63.200 -0.029 0.000 0.778 33 S HN 0.688 nan 8.310 nan 0.000 0.523 34 G N 0.282 109.003 108.800 -0.133 0.000 2.240 34 G HA2 0.163 4.124 3.960 0.001 0.000 0.199 34 G HA3 0.163 4.124 3.960 0.001 0.000 0.199 34 G C -1.510 173.421 174.900 0.051 0.000 1.342 34 G CA -0.400 44.591 45.100 -0.182 0.000 1.145 34 G HN 0.590 nan 8.290 nan 0.000 0.477 35 V N 1.829 121.794 119.914 0.085 0.000 2.417 35 V HA 0.700 4.821 4.120 0.001 0.000 0.291 35 V C -0.255 175.824 176.094 -0.025 0.000 1.024 35 V CA -0.730 61.624 62.300 0.090 0.000 0.861 35 V CB 1.399 33.360 31.823 0.230 0.000 0.985 35 V HN 0.823 nan 8.190 nan 0.000 0.436 36 N N 4.296 122.955 118.700 -0.068 0.000 2.258 36 N HA 0.717 5.458 4.740 0.001 0.000 0.299 36 N C -1.462 173.933 175.510 -0.192 0.000 1.047 36 N CA -0.462 52.513 53.050 -0.126 0.000 0.814 36 N CB 2.084 40.524 38.487 -0.078 0.000 1.413 36 N HN 0.749 nan 8.380 nan 0.000 0.478 37 L N 1.526 122.592 121.223 -0.261 0.000 2.434 37 L HA 0.612 4.953 4.340 0.001 0.000 0.260 37 L C -1.693 175.051 176.870 -0.211 0.000 0.983 37 L CA -0.432 54.213 54.840 -0.325 0.000 0.820 37 L CB 1.961 43.619 42.059 -0.668 0.000 1.361 37 L HN 0.633 nan 8.230 nan 0.000 0.410 38 Q N 2.790 122.498 119.800 -0.153 0.000 2.320 38 Q HA 0.593 4.934 4.340 0.001 0.000 0.272 38 Q C -2.081 173.884 176.000 -0.059 0.000 1.023 38 Q CA -0.404 55.344 55.803 -0.091 0.000 0.855 38 Q CB 2.396 31.093 28.738 -0.069 0.000 1.367 38 Q HN 0.730 nan 8.270 nan 0.000 0.406 39 S N 3.110 118.793 115.700 -0.028 0.000 2.558 39 S HA 0.488 4.959 4.470 0.001 0.000 0.277 39 S C -1.286 173.344 174.600 0.050 0.000 1.143 39 S CA -0.580 57.626 58.200 0.010 0.000 0.865 39 S CB 1.382 64.599 63.200 0.028 0.000 1.102 39 S HN 0.683 nan 8.310 nan 0.000 0.454 40 M N 3.396 123.033 119.600 0.061 0.000 2.255 40 M HA 0.280 4.760 4.480 0.001 0.000 0.336 40 M C 0.342 176.762 176.300 0.202 0.000 1.135 40 M CA -0.483 54.893 55.300 0.126 0.000 1.145 40 M CB 0.460 33.105 32.600 0.074 0.000 1.473 40 M HN 0.775 nan 8.290 nan 0.000 0.462 41 D N 0.654 121.207 120.400 0.256 0.000 2.368 41 D HA -0.049 4.592 4.640 0.001 0.000 0.240 41 D C 0.781 177.236 176.300 0.257 0.000 1.169 41 D CA 0.105 54.257 54.000 0.254 0.000 0.906 41 D CB 0.701 41.710 40.800 0.349 0.000 1.187 41 D HN 0.723 nan 8.370 nan 0.000 0.435 42 S N 0.252 116.049 115.700 0.162 0.000 2.528 42 S HA -0.172 4.298 4.470 0.001 0.000 0.244 42 S C 1.314 175.896 174.600 -0.029 0.000 0.982 42 S CA 1.110 59.353 58.200 0.071 0.000 0.953 42 S CB -0.577 62.648 63.200 0.040 0.000 0.754 42 S HN 0.552 nan 8.310 nan 0.000 0.529 43 S N -0.771 114.971 115.700 0.070 0.000 2.629 43 S HA 0.295 4.766 4.470 0.001 0.000 0.236 43 S C 0.173 174.832 174.600 0.099 0.000 1.010 43 S CA -0.207 57.998 58.200 0.010 0.000 0.981 43 S CB -0.888 62.383 63.200 0.117 0.000 0.919 43 S HN 0.741 nan 8.310 nan 0.000 0.514 44 H N -0.572 118.552 119.070 0.091 0.000 2.882 44 H HA -0.104 4.452 4.556 0.001 0.000 0.314 44 H C 0.196 175.548 175.328 0.039 0.000 1.270 44 H CA 0.250 56.336 56.048 0.063 0.000 1.165 44 H CB -1.677 28.114 29.762 0.048 0.000 1.436 44 H HN 0.346 nan 8.280 nan 0.000 0.431 45 V N -0.512 119.476 119.914 0.124 0.000 3.570 45 V HA 0.074 4.195 4.120 0.001 0.000 0.257 45 V C 0.886 176.972 176.094 -0.012 0.000 1.272 45 V CA 1.291 63.573 62.300 -0.030 0.000 1.079 45 V CB 1.242 32.910 31.823 -0.259 0.000 0.829 45 V HN 0.568 nan 8.190 nan 0.000 0.454 46 S N -0.246 115.516 115.700 0.103 0.000 2.671 46 S HA 0.833 5.304 4.470 0.001 0.000 0.277 46 S C -1.415 173.351 174.600 0.277 0.000 1.165 46 S CA -0.668 57.685 58.200 0.255 0.000 0.822 46 S CB 2.713 66.178 63.200 0.441 0.000 1.150 46 S HN 0.197 nan 8.310 nan 0.000 0.479 47 L N 0.527 121.941 121.223 0.318 0.000 2.545 47 L HA 0.821 5.162 4.340 0.001 0.000 0.258 47 L C -2.028 174.965 176.870 0.206 0.000 0.942 47 L CA -0.396 54.576 54.840 0.221 0.000 0.855 47 L CB 2.001 44.134 42.059 0.123 0.000 1.374 47 L HN 0.749 nan 8.230 nan 0.000 0.411 48 V N 3.325 123.289 119.914 0.083 0.000 2.628 48 V HA 0.711 4.832 4.120 0.001 0.000 0.306 48 V C -0.804 175.226 176.094 -0.106 0.000 1.045 48 V CA -0.526 61.693 62.300 -0.136 0.000 0.905 48 V CB 1.599 33.327 31.823 -0.158 0.000 0.997 48 V HN 0.790 nan 8.190 nan 0.000 0.436 49 Q N 3.215 122.927 119.800 -0.147 0.000 2.285 49 Q HA 0.589 4.930 4.340 0.001 0.000 0.269 49 Q C -2.238 173.704 176.000 -0.097 0.000 1.030 49 Q CA -0.624 55.143 55.803 -0.059 0.000 0.788 49 Q CB 2.629 31.433 28.738 0.111 0.000 1.266 49 Q HN 0.735 nan 8.270 nan 0.000 0.438 50 L N 2.433 123.559 121.223 -0.162 0.000 2.362 50 L HA 0.726 5.067 4.340 0.001 0.000 0.271 50 L C -1.284 175.431 176.870 -0.259 0.000 1.002 50 L CA 0.109 54.820 54.840 -0.215 0.000 0.818 50 L CB 2.459 44.347 42.059 -0.285 0.000 1.298 50 L HN 0.546 nan 8.230 nan 0.000 0.420 51 T N 5.742 120.073 114.554 -0.372 0.000 2.881 51 T HA 0.640 4.991 4.350 0.001 0.000 0.290 51 T C -0.933 173.631 174.700 -0.228 0.000 1.000 51 T CA -0.319 61.581 62.100 -0.333 0.000 0.978 51 T CB 1.222 69.775 68.868 -0.525 0.000 0.997 51 T HN 0.492 nan 8.240 nan 0.000 0.443 52 L N 3.301 124.484 121.223 -0.065 0.000 2.415 52 L HA 0.499 4.840 4.340 0.001 0.000 0.268 52 L C 0.282 177.229 176.870 0.128 0.000 0.984 52 L CA -0.872 53.999 54.840 0.050 0.000 0.853 52 L CB 1.584 43.782 42.059 0.232 0.000 1.215 52 L HN 0.381 nan 8.230 nan 0.000 0.419 53 R N 0.695 121.212 120.500 0.027 0.000 2.539 53 R HA 0.153 4.494 4.340 0.001 0.000 0.275 53 R C 1.243 177.553 176.300 0.017 0.000 1.077 53 R CA 0.059 56.152 56.100 -0.012 0.000 1.097 53 R CB 1.243 31.520 30.300 -0.038 0.000 1.018 53 R HN 0.746 nan 8.270 nan 0.000 0.483 54 S N 1.471 117.038 115.700 -0.222 0.000 2.382 54 S HA -0.204 4.267 4.470 0.001 0.000 0.228 54 S C 1.458 176.023 174.600 -0.057 0.000 1.027 54 S CA 1.057 58.974 58.200 -0.472 0.000 0.991 54 S CB -0.213 62.443 63.200 -0.908 0.000 0.823 54 S HN 0.645 nan 8.310 nan 0.000 0.469 55 E N 1.528 121.707 120.200 -0.034 0.000 2.136 55 E HA -0.179 4.172 4.350 0.001 0.000 0.202 55 E C 2.179 178.808 176.600 0.048 0.000 1.019 55 E CA 1.270 57.680 56.400 0.017 0.000 0.819 55 E CB -0.726 28.973 29.700 -0.003 0.000 0.739 55 E HN 0.737 nan 8.360 nan 0.000 0.458 56 G N -0.210 108.612 108.800 0.037 0.000 2.484 56 G HA2 -0.119 3.841 3.960 0.001 0.000 0.218 56 G HA3 -0.119 3.841 3.960 0.001 0.000 0.218 56 G C 0.291 175.118 174.900 -0.121 0.000 1.130 56 G CA -0.015 45.045 45.100 -0.066 0.000 0.784 56 G HN 0.000 nan 8.290 nan 0.000 0.543 57 F N 0.725 120.708 119.950 0.055 0.000 2.380 57 F HA 0.283 4.811 4.527 0.002 0.000 0.325 57 F C 1.335 177.189 175.800 0.091 0.000 1.136 57 F CA -0.709 57.358 58.000 0.112 0.000 1.171 57 F CB 0.935 40.074 39.000 0.231 0.000 1.230 57 F HN -0.044 nan 8.300 nan 0.000 0.554 58 D N -0.076 120.469 120.400 0.243 0.000 2.249 58 D HA -0.022 4.619 4.640 0.001 0.000 0.205 58 D C 0.266 176.663 176.300 0.161 0.000 0.962 58 D CA 1.264 55.355 54.000 0.152 0.000 0.860 58 D CB 0.312 41.174 40.800 0.103 0.000 0.955 58 D HN 0.349 nan 8.370 nan 0.000 0.505 59 T N -0.231 114.446 114.554 0.205 0.000 2.921 59 T HA 0.366 4.717 4.350 0.001 0.000 0.297 59 T C -1.602 173.211 174.700 0.188 0.000 1.013 59 T CA -0.482 61.707 62.100 0.148 0.000 0.990 59 T CB 1.930 70.835 68.868 0.061 0.000 1.023 59 T HN -0.093 nan 8.240 nan 0.000 0.447 60 Y N 2.777 123.089 120.300 0.019 0.000 2.470 60 Y HA 0.647 5.198 4.550 0.001 0.000 0.341 60 Y C -0.972 174.921 175.900 -0.013 0.000 1.021 60 Y CA -0.900 57.183 58.100 -0.029 0.000 1.025 60 Y CB 1.369 39.837 38.460 0.012 0.000 1.266 60 Y HN 0.543 nan 8.280 nan 0.000 0.448 61 R N 4.657 124.941 120.500 -0.360 0.000 2.523 61 R HA 0.518 4.859 4.340 0.001 0.000 0.278 61 R C -2.094 174.091 176.300 -0.191 0.000 1.150 61 R CA -0.669 55.343 56.100 -0.147 0.000 0.987 61 R CB 1.319 31.551 30.300 -0.113 0.000 1.232 61 R HN 0.699 nan 8.270 nan 0.000 0.424 62 C N 2.408 121.703 119.300 -0.008 0.000 2.397 62 C HA 0.372 4.833 4.460 0.001 0.000 0.325 62 C C 0.426 175.450 174.990 0.057 0.000 1.201 62 C CA -0.421 58.631 59.018 0.057 0.000 1.377 62 C CB 0.951 28.777 27.740 0.143 0.000 2.038 62 C HN 0.855 nan 8.230 nan 0.000 0.457 63 D N 2.056 122.481 120.400 0.041 0.000 2.338 63 D HA 0.170 4.811 4.640 0.001 0.000 0.208 63 D C 0.402 176.719 176.300 0.028 0.000 0.997 63 D CA 0.790 54.808 54.000 0.030 0.000 0.880 63 D CB 0.347 41.158 40.800 0.018 0.000 0.980 63 D HN 0.585 nan 8.370 nan 0.000 0.509 64 R N 0.771 121.286 120.500 0.026 0.000 2.536 64 R HA 0.207 4.548 4.340 0.001 0.000 0.269 64 R C -1.114 175.188 176.300 0.004 0.000 1.113 64 R CA -0.779 55.330 56.100 0.015 0.000 0.948 64 R CB 1.406 31.712 30.300 0.010 0.000 1.237 64 R HN -0.142 nan 8.270 nan 0.000 0.441 65 N N 2.306 121.007 118.700 0.003 0.000 2.232 65 N HA 0.042 4.783 4.740 0.001 0.000 0.251 65 N C -0.292 175.200 175.510 -0.030 0.000 1.242 65 N CA 0.527 53.569 53.050 -0.013 0.000 0.837 65 N CB 0.299 38.782 38.487 -0.006 0.000 1.079 65 N HN 0.437 nan 8.380 nan 0.000 0.461 66 L N -1.587 119.598 121.223 -0.063 0.000 2.403 66 L HA 0.963 5.304 4.340 0.001 0.000 0.253 66 L C -1.219 175.620 176.870 -0.052 0.000 1.045 66 L CA -1.180 53.624 54.840 -0.059 0.000 0.845 66 L CB 1.974 43.989 42.059 -0.073 0.000 1.447 66 L HN 0.397 nan 8.230 nan 0.000 0.411 67 A N 2.580 125.386 122.820 -0.023 0.000 2.605 67 A HA 0.768 5.088 4.320 0.001 0.000 0.293 67 A C -0.784 176.815 177.584 0.025 0.000 1.216 67 A CA -0.329 51.714 52.037 0.009 0.000 0.742 67 A CB 0.502 19.509 19.000 0.012 0.000 1.170 67 A HN 0.753 nan 8.150 nan 0.000 0.443 68 M N 1.962 121.592 119.600 0.050 0.000 2.209 68 M HA 0.448 4.928 4.480 0.001 0.000 0.355 68 M C 0.731 177.087 176.300 0.094 0.000 1.171 68 M CA -0.162 55.162 55.300 0.040 0.000 1.069 68 M CB 1.807 34.397 32.600 -0.016 0.000 1.622 68 M HN 0.702 nan 8.290 nan 0.000 0.459 69 G N 2.562 111.399 108.800 0.062 0.000 2.327 69 G HA2 0.535 4.496 3.960 0.001 0.000 0.302 69 G HA3 0.535 4.496 3.960 0.001 0.000 0.302 69 G C -0.864 174.073 174.900 0.063 0.000 1.113 69 G CA -0.367 44.784 45.100 0.084 0.000 0.921 69 G HN 0.537 nan 8.290 nan 0.000 0.425 70 V N 3.678 123.659 119.914 0.112 0.000 2.448 70 V HA 0.260 4.380 4.120 0.001 0.000 0.295 70 V C -0.060 176.089 176.094 0.092 0.000 1.025 70 V CA -1.356 60.976 62.300 0.053 0.000 0.859 70 V CB 1.770 33.578 31.823 -0.026 0.000 0.988 70 V HN 0.763 nan 8.190 nan 0.000 0.431 71 N N 4.445 123.173 118.700 0.046 0.000 2.399 71 N HA 0.181 4.922 4.740 0.001 0.000 0.259 71 N C 0.857 176.405 175.510 0.062 0.000 1.160 71 N CA 0.073 53.154 53.050 0.052 0.000 0.946 71 N CB 1.073 39.577 38.487 0.028 0.000 1.156 71 N HN 0.684 nan 8.380 nan 0.000 0.489 72 L N 2.436 123.719 121.223 0.100 0.000 2.141 72 L HA -0.138 4.203 4.340 0.001 0.000 0.209 72 L C 1.996 178.912 176.870 0.076 0.000 1.094 72 L CA 0.941 55.857 54.840 0.126 0.000 0.763 72 L CB -0.351 41.799 42.059 0.153 0.000 0.908 72 L HN 0.489 nan 8.230 nan 0.000 0.437 73 T N -0.795 113.789 114.554 0.049 0.000 2.674 73 T HA -0.165 4.185 4.350 0.001 0.000 0.265 73 T C 2.118 176.827 174.700 0.016 0.000 1.039 73 T CA 1.736 63.852 62.100 0.028 0.000 1.150 73 T CB -0.167 68.712 68.868 0.019 0.000 0.864 73 T HN 0.311 nan 8.240 nan 0.000 0.427 74 S N 1.228 116.935 115.700 0.012 0.000 2.387 74 S HA -0.131 4.340 4.470 0.001 0.000 0.230 74 S C 2.022 176.614 174.600 -0.012 0.000 1.035 74 S CA 1.383 59.581 58.200 -0.004 0.000 1.014 74 S CB -0.388 62.809 63.200 -0.005 0.000 0.836 74 S HN 0.417 nan 8.310 nan 0.000 0.466 75 M N 0.872 120.472 119.600 -0.000 0.000 2.193 75 M HA -0.034 4.447 4.480 0.001 0.000 0.265 75 M C 2.366 178.672 176.300 0.009 0.000 1.071 75 M CA 1.207 56.500 55.300 -0.013 0.000 1.140 75 M CB -0.274 32.305 32.600 -0.034 0.000 1.369 75 M HN 0.355 nan 8.290 nan 0.000 0.423 76 S N 0.610 116.329 115.700 0.031 0.000 2.374 76 S HA -0.229 4.242 4.470 0.001 0.000 0.227 76 S C 1.824 176.420 174.600 -0.006 0.000 1.037 76 S CA 1.866 60.082 58.200 0.026 0.000 1.024 76 S CB -0.208 63.014 63.200 0.037 0.000 0.861 76 S HN 0.509 nan 8.310 nan 0.000 0.456 77 K N 0.174 120.564 120.400 -0.017 0.000 2.097 77 K HA 0.082 4.403 4.320 0.001 0.000 0.205 77 K C 1.996 178.548 176.600 -0.079 0.000 1.050 77 K CA 1.517 57.781 56.287 -0.038 0.000 0.938 77 K CB -0.237 32.243 32.500 -0.033 0.000 0.718 77 K HN 0.449 nan 8.250 nan 0.000 0.442 78 I N 0.887 121.399 120.570 -0.097 0.000 2.394 78 I HA -0.266 3.905 4.170 0.001 0.000 0.251 78 I C 1.981 178.060 176.117 -0.063 0.000 1.136 78 I CA 1.032 62.222 61.300 -0.185 0.000 1.425 78 I CB -0.116 37.785 38.000 -0.165 0.000 1.079 78 I HN 0.163 nan 8.210 nan 0.000 0.425 79 L N 0.382 121.597 121.223 -0.014 0.000 2.156 79 L HA -0.151 4.190 4.340 0.001 0.000 0.208 79 L C 2.444 179.206 176.870 -0.180 0.000 1.095 79 L CA 1.074 55.877 54.840 -0.061 0.000 0.770 79 L CB -0.416 41.633 42.059 -0.017 0.000 0.914 79 L HN 0.141 nan 8.230 nan 0.000 0.439 80 K N -0.516 119.820 120.400 -0.107 0.000 2.228 80 K HA -0.212 4.109 4.320 0.001 0.000 0.205 80 K C 1.814 178.355 176.600 -0.100 0.000 1.045 80 K CA 1.334 57.565 56.287 -0.094 0.000 0.931 80 K CB -0.360 32.106 32.500 -0.056 0.000 0.727 80 K HN 0.425 nan 8.250 nan 0.000 0.458 81 C N 0.689 119.930 119.300 -0.097 0.000 2.539 81 C HA 0.210 4.671 4.460 0.001 0.000 0.271 81 C C 1.147 176.118 174.990 -0.033 0.000 1.412 81 C CA -0.766 58.259 59.018 0.011 0.000 1.729 81 C CB -1.357 26.413 27.740 0.049 0.000 1.739 81 C HN 0.290 nan 8.230 nan 0.000 0.570 82 A N 0.666 123.209 122.820 -0.461 0.000 2.301 82 A HA 0.621 4.941 4.320 0.001 0.000 0.312 82 A C 0.604 177.991 177.584 -0.328 0.000 1.182 82 A CA 0.092 51.650 52.037 -0.798 0.000 0.826 82 A CB 0.243 18.408 19.000 -1.392 0.000 1.134 82 A HN 0.449 nan 8.150 nan 0.000 0.501 83 G N 0.535 109.221 108.800 -0.190 0.000 2.527 83 G HA2 0.241 4.201 3.960 0.001 0.000 0.248 83 G HA3 0.241 4.201 3.960 0.001 0.000 0.248 83 G C 0.466 175.298 174.900 -0.114 0.000 1.231 83 G CA -0.480 44.560 45.100 -0.100 0.000 0.838 83 G HN 0.741 nan 8.290 nan 0.000 0.570 84 N N 0.020 118.674 118.700 -0.076 0.000 2.573 84 N HA -0.062 4.678 4.740 0.001 0.000 0.187 84 N C 0.981 176.465 175.510 -0.043 0.000 1.107 84 N CA 0.706 53.718 53.050 -0.062 0.000 0.918 84 N CB 0.396 38.858 38.487 -0.043 0.000 0.966 84 N HN 0.705 nan 8.380 nan 0.000 0.448 85 E N -0.067 120.112 120.200 -0.035 0.000 2.734 85 E HA 0.117 4.468 4.350 0.001 0.000 0.211 85 E C -0.909 175.687 176.600 -0.006 0.000 0.991 85 E CA -0.317 56.074 56.400 -0.016 0.000 1.065 85 E CB 0.604 30.300 29.700 -0.007 0.000 1.047 85 E HN 0.096 nan 8.360 nan 0.000 0.470 86 D N 0.861 121.250 120.400 -0.019 0.000 2.264 86 D HA 0.214 4.855 4.640 0.001 0.000 0.249 86 D C 0.207 176.531 176.300 0.039 0.000 1.070 86 D CA -0.328 53.680 54.000 0.013 0.000 0.912 86 D CB 1.187 41.977 40.800 -0.017 0.000 1.193 86 D HN 0.064 nan 8.370 nan 0.000 0.427 87 I N 2.751 123.365 120.570 0.073 0.000 2.505 87 I HA 0.084 4.255 4.170 0.001 0.000 0.287 87 I C 0.345 176.560 176.117 0.162 0.000 1.104 87 I CA 0.094 61.451 61.300 0.094 0.000 1.387 87 I CB 0.123 38.171 38.000 0.080 0.000 1.404 87 I HN 0.086 nan 8.210 nan 0.000 0.528 88 I N 6.113 126.790 120.570 0.178 0.000 2.377 88 I HA 0.313 4.484 4.170 0.001 0.000 0.293 88 I C 0.022 176.266 176.117 0.212 0.000 0.987 88 I CA -0.220 61.250 61.300 0.283 0.000 1.185 88 I CB 1.815 39.986 38.000 0.285 0.000 1.341 88 I HN 0.488 nan 8.210 nan 0.000 0.455 89 T N 6.981 121.633 114.554 0.164 0.000 2.848 89 T HA 0.594 4.944 4.350 0.001 0.000 0.285 89 T C -0.340 174.354 174.700 -0.010 0.000 0.995 89 T CA -0.455 61.679 62.100 0.056 0.000 0.970 89 T CB 1.496 70.363 68.868 -0.001 0.000 0.976 89 T HN 0.273 nan 8.240 nan 0.000 0.441 90 L N 2.895 124.067 121.223 -0.084 0.000 2.334 90 L HA 0.796 5.136 4.340 0.001 0.000 0.272 90 L C 0.152 176.799 176.870 -0.370 0.000 1.020 90 L CA -0.986 53.775 54.840 -0.131 0.000 0.812 90 L CB 1.712 43.774 42.059 0.004 0.000 1.264 90 L HN 0.424 nan 8.230 nan 0.000 0.439 91 R N 1.445 121.790 120.500 -0.259 0.000 2.633 91 R HA 0.716 5.057 4.340 0.001 0.000 0.255 91 R C -2.164 174.092 176.300 -0.073 0.000 1.106 91 R CA -0.415 55.503 56.100 -0.302 0.000 0.959 91 R CB 2.015 32.176 30.300 -0.233 0.000 1.259 91 R HN 0.773 nan 8.270 nan 0.000 0.453 92 A N 3.253 126.084 122.820 0.019 0.000 2.488 92 A HA 0.583 4.904 4.320 0.001 0.000 0.298 92 A C -0.990 176.627 177.584 0.056 0.000 1.044 92 A CA -0.786 51.309 52.037 0.097 0.000 0.693 92 A CB 1.827 20.960 19.000 0.221 0.000 1.272 92 A HN 0.647 nan 8.150 nan 0.000 0.402 93 E N 0.440 120.653 120.200 0.021 0.000 3.466 93 E HA 0.199 4.550 4.350 0.001 0.000 0.265 93 E C 0.246 176.854 176.600 0.014 0.000 1.291 93 E CA -0.552 55.852 56.400 0.007 0.000 1.226 93 E CB 0.216 29.912 29.700 -0.008 0.000 1.404 93 E HN 0.676 nan 8.360 nan 0.000 0.697 94 D N 0.696 121.098 120.400 0.004 0.000 2.207 94 D HA -0.188 4.453 4.640 0.001 0.000 0.262 94 D C 1.123 177.426 176.300 0.005 0.000 1.356 94 D CA 1.342 55.344 54.000 0.004 0.000 1.126 94 D CB -0.235 40.565 40.800 -0.000 0.000 1.921 94 D HN 0.230 nan 8.370 nan 0.000 0.634 95 N N 0.101 118.802 118.700 0.002 0.000 2.236 95 N HA 0.269 5.010 4.740 0.001 0.000 0.196 95 N C -0.362 175.148 175.510 0.000 0.000 1.114 95 N CA 0.349 53.399 53.050 0.001 0.000 0.859 95 N CB 0.138 38.625 38.487 0.000 0.000 0.982 95 N HN 0.275 nan 8.380 nan 0.000 0.493 96 A N 1.538 124.358 122.820 -0.000 0.000 2.551 96 A HA -0.182 4.138 4.320 0.001 0.000 0.234 96 A C 0.421 178.003 177.584 -0.003 0.000 1.365 96 A CA 1.086 53.121 52.037 -0.002 0.000 1.311 96 A CB 0.042 19.041 19.000 -0.002 0.000 0.999 96 A HN 0.416 nan 8.150 nan 0.000 0.464 97 D N -0.391 120.006 120.400 -0.006 0.000 2.491 97 D HA 0.328 4.968 4.640 0.001 0.000 0.228 97 D C 0.292 176.586 176.300 -0.011 0.000 1.183 97 D CA 0.537 54.533 54.000 -0.006 0.000 0.827 97 D CB -0.344 40.453 40.800 -0.004 0.000 0.989 97 D HN 0.890 nan 8.370 nan 0.000 0.494 98 T N -2.833 111.713 114.554 -0.014 0.000 2.840 98 T HA 0.535 4.886 4.350 0.001 0.000 0.317 98 T C -1.461 173.225 174.700 -0.023 0.000 1.401 98 T CA -1.116 60.971 62.100 -0.021 0.000 1.028 98 T CB 1.742 70.598 68.868 -0.019 0.000 1.317 98 T HN 0.036 nan 8.240 nan 0.000 0.495 99 L N 1.924 123.125 121.223 -0.036 0.000 2.356 99 L HA 0.884 5.225 4.340 0.001 0.000 0.277 99 L C -0.189 176.654 176.870 -0.046 0.000 0.996 99 L CA -0.577 54.239 54.840 -0.039 0.000 0.822 99 L CB 1.307 43.319 42.059 -0.079 0.000 1.256 99 L HN 1.158 nan 8.230 nan 0.000 0.413 100 A N 5.392 128.181 122.820 -0.052 0.000 2.301 100 A HA 0.752 5.073 4.320 0.001 0.000 0.298 100 A C -1.178 176.349 177.584 -0.095 0.000 1.185 100 A CA -0.398 51.593 52.037 -0.076 0.000 0.830 100 A CB 0.343 19.289 19.000 -0.090 0.000 1.112 100 A HN 0.619 nan 8.150 nan 0.000 0.508 101 L N 2.352 123.499 121.223 -0.126 0.000 2.346 101 L HA 0.618 4.959 4.340 0.001 0.000 0.276 101 L C -0.312 176.342 176.870 -0.360 0.000 1.006 101 L CA -0.470 54.261 54.840 -0.182 0.000 0.817 101 L CB 1.866 43.834 42.059 -0.151 0.000 1.272 101 L HN 0.364 nan 8.230 nan 0.000 0.421 102 V N 3.110 122.855 119.914 -0.282 0.000 2.487 102 V HA 0.518 4.639 4.120 0.001 0.000 0.298 102 V C -0.989 175.054 176.094 -0.086 0.000 1.028 102 V CA -0.409 61.729 62.300 -0.270 0.000 0.860 102 V CB 1.551 33.298 31.823 -0.128 0.000 0.991 102 V HN 0.385 nan 8.190 nan 0.000 0.427 103 F N 2.861 122.844 119.950 0.055 0.000 2.402 103 F HA 0.580 5.108 4.527 0.002 0.000 0.355 103 F C 0.490 176.309 175.800 0.031 0.000 1.123 103 F CA -1.477 56.560 58.000 0.062 0.000 1.021 103 F CB 1.238 40.303 39.000 0.108 0.000 1.160 103 F HN 0.448 nan 8.300 nan 0.000 0.451 104 E N 1.825 122.151 120.200 0.210 0.000 2.171 104 E HA 0.688 5.039 4.350 0.001 0.000 0.271 104 E C -0.658 176.000 176.600 0.096 0.000 0.916 104 E CA -1.069 55.399 56.400 0.115 0.000 0.774 104 E CB 2.290 32.033 29.700 0.071 0.000 1.128 104 E HN 0.643 nan 8.360 nan 0.000 0.403 105 A N 4.286 127.150 122.820 0.074 0.000 2.371 105 A HA 0.280 4.601 4.320 0.001 0.000 0.257 105 A C -1.665 175.942 177.584 0.038 0.000 1.089 105 A CA -1.142 50.927 52.037 0.052 0.000 0.794 105 A CB 0.068 19.095 19.000 0.045 0.000 1.029 105 A HN 0.419 nan 8.150 nan 0.000 0.488 106 P HA -0.212 nan 4.420 nan 0.000 0.212 106 P C 0.863 178.175 177.300 0.020 0.000 1.178 106 P CA 1.707 64.821 63.100 0.023 0.000 0.915 106 P CB -0.224 31.486 31.700 0.017 0.000 0.788 107 N N 0.283 118.994 118.700 0.018 0.000 2.049 107 N HA -0.235 4.505 4.740 0.001 0.000 0.186 107 N C 0.739 176.258 175.510 0.015 0.000 1.009 107 N CA 1.510 54.569 53.050 0.014 0.000 0.895 107 N CB -1.223 37.272 38.487 0.014 0.000 1.056 107 N HN 0.321 nan 8.380 nan 0.000 0.677 108 Q N -0.907 118.902 119.800 0.015 0.000 1.609 108 Q HA -0.033 4.308 4.340 0.001 0.000 0.137 108 Q C -0.211 175.796 176.000 0.011 0.000 0.597 108 Q CA 0.245 56.056 55.803 0.014 0.000 0.800 108 Q CB -0.656 28.088 28.738 0.010 0.000 1.242 108 Q HN 0.828 nan 8.270 nan 0.000 0.349 109 E N -0.021 120.187 120.200 0.013 0.000 2.434 109 E HA 0.203 4.554 4.350 0.001 0.000 0.207 109 E C 0.474 177.081 176.600 0.010 0.000 0.929 109 E CA -0.115 56.291 56.400 0.009 0.000 1.001 109 E CB 0.875 30.581 29.700 0.009 0.000 1.016 109 E HN -0.032 nan 8.360 nan 0.000 0.502 110 K N 1.540 121.951 120.400 0.019 0.000 2.413 110 K HA 0.436 4.757 4.320 0.001 0.000 0.257 110 K C -1.708 174.911 176.600 0.031 0.000 0.946 110 K CA -0.664 55.637 56.287 0.024 0.000 0.823 110 K CB 2.223 34.745 32.500 0.037 0.000 1.109 110 K HN -0.056 nan 8.250 nan 0.000 0.427 111 V N 2.801 122.722 119.914 0.011 0.000 2.525 111 V HA 0.324 4.444 4.120 0.001 0.000 0.299 111 V C -0.736 175.333 176.094 -0.042 0.000 1.034 111 V CA -0.812 61.489 62.300 0.001 0.000 0.863 111 V CB 1.818 33.626 31.823 -0.024 0.000 0.999 111 V HN 0.774 nan 8.190 nan 0.000 0.423 112 S N 3.195 118.873 115.700 -0.037 0.000 2.475 112 S HA 0.522 4.993 4.470 0.001 0.000 0.298 112 S C -0.850 173.502 174.600 -0.413 0.000 1.119 112 S CA -0.582 57.506 58.200 -0.187 0.000 1.085 112 S CB 1.310 64.539 63.200 0.049 0.000 1.028 112 S HN 0.759 nan 8.310 nan 0.000 0.489 113 D N 1.803 121.848 120.400 -0.592 0.000 2.492 113 D HA 0.387 5.028 4.640 0.001 0.000 0.248 113 D C -1.462 174.416 176.300 -0.703 0.000 1.101 113 D CA -0.137 53.553 54.000 -0.518 0.000 0.840 113 D CB 1.072 41.684 40.800 -0.314 0.000 1.209 113 D HN 0.436 nan 8.370 nan 0.000 0.524 114 Y N 0.879 121.008 120.300 -0.285 0.000 2.446 114 Y HA 0.292 4.843 4.550 0.001 0.000 0.345 114 Y C 0.488 176.292 175.900 -0.159 0.000 0.984 114 Y CA -0.836 57.145 58.100 -0.200 0.000 1.058 114 Y CB 2.033 40.365 38.460 -0.215 0.000 1.220 114 Y HN 0.074 nan 8.280 nan 0.000 0.455 115 E N 4.208 124.444 120.200 0.059 0.000 2.207 115 E HA 0.214 4.565 4.350 0.001 0.000 0.250 115 E C -1.051 175.560 176.600 0.018 0.000 0.890 115 E CA -0.508 55.896 56.400 0.007 0.000 0.749 115 E CB 2.114 31.805 29.700 -0.016 0.000 1.193 115 E HN 0.663 nan 8.360 nan 0.000 0.423 116 M N 2.892 122.490 119.600 -0.003 0.000 2.211 116 M HA 0.178 4.659 4.480 0.001 0.000 0.356 116 M C -0.268 176.018 176.300 -0.022 0.000 1.216 116 M CA -0.179 55.111 55.300 -0.017 0.000 1.134 116 M CB 0.581 33.155 32.600 -0.043 0.000 1.564 116 M HN 0.110 nan 8.290 nan 0.000 0.463 117 K N 4.888 125.279 120.400 -0.015 0.000 2.298 117 K HA 0.363 4.684 4.320 0.001 0.000 0.280 117 K C -0.842 175.746 176.600 -0.019 0.000 1.032 117 K CA -0.191 56.088 56.287 -0.013 0.000 0.958 117 K CB 0.670 33.166 32.500 -0.005 0.000 0.978 117 K HN 0.659 nan 8.250 nan 0.000 0.472 118 L N 3.056 124.268 121.223 -0.018 0.000 2.416 118 L HA 0.555 4.895 4.340 0.001 0.000 0.263 118 L C 0.152 177.021 176.870 -0.001 0.000 1.065 118 L CA -1.048 53.782 54.840 -0.016 0.000 0.798 118 L CB 0.840 42.888 42.059 -0.018 0.000 1.267 118 L HN 0.620 nan 8.230 nan 0.000 0.467 119 M N -1.724 117.881 119.600 0.008 0.000 2.631 119 M HA 0.523 5.004 4.480 0.001 0.000 0.288 119 M C -1.648 174.664 176.300 0.021 0.000 1.260 119 M CA -0.959 54.350 55.300 0.016 0.000 0.842 119 M CB 1.809 34.421 32.600 0.021 0.000 1.743 119 M HN 0.138 nan 8.290 nan 0.000 0.461 120 D N 2.536 122.949 120.400 0.020 0.000 2.338 120 D HA 0.430 5.071 4.640 0.001 0.000 0.255 120 D C -1.253 175.064 176.300 0.029 0.000 1.237 120 D CA 0.122 54.136 54.000 0.022 0.000 0.883 120 D CB 0.920 41.731 40.800 0.018 0.000 1.087 120 D HN 0.290 nan 8.370 nan 0.000 0.485 121 L N 2.777 124.021 121.223 0.034 0.000 2.313 121 L HA 0.251 4.591 4.340 0.001 0.000 0.283 121 L C -0.209 176.681 176.870 0.033 0.000 1.013 121 L CA -0.563 54.301 54.840 0.039 0.000 0.816 121 L CB 1.689 43.780 42.059 0.053 0.000 1.236 121 L HN 0.122 nan 8.230 nan 0.000 0.419 122 D N 2.826 123.244 120.400 0.031 0.000 2.638 122 D HA 0.250 4.891 4.640 0.001 0.000 0.245 122 D C -0.325 175.991 176.300 0.027 0.000 1.176 122 D CA 0.249 54.264 54.000 0.025 0.000 0.996 122 D CB 0.741 41.555 40.800 0.023 0.000 1.012 122 D HN 0.175 nan 8.370 nan 0.000 0.515 123 V N 0.580 120.509 119.914 0.026 0.000 2.713 123 V HA 0.416 4.536 4.120 0.001 0.000 0.307 123 V C -0.497 175.603 176.094 0.009 0.000 1.052 123 V CA -0.590 61.724 62.300 0.023 0.000 0.967 123 V CB 1.908 33.747 31.823 0.027 0.000 1.019 123 V HN 0.175 nan 8.190 nan 0.000 0.459 124 E N 3.540 123.740 120.200 0.001 0.000 2.114 124 E HA 0.316 4.666 4.350 0.001 0.000 0.266 124 E C -0.988 175.598 176.600 -0.024 0.000 0.896 124 E CA -0.529 55.865 56.400 -0.011 0.000 0.750 124 E CB 1.639 31.332 29.700 -0.012 0.000 1.121 124 E HN 0.701 nan 8.360 nan 0.000 0.413 125 Q N 2.756 122.542 119.800 -0.023 0.000 2.269 125 Q HA 0.024 4.365 4.340 0.001 0.000 0.300 125 Q C -1.155 174.819 176.000 -0.044 0.000 1.070 125 Q CA 0.661 56.444 55.803 -0.033 0.000 0.957 125 Q CB 0.271 28.992 28.738 -0.028 0.000 1.131 125 Q HN 0.435 nan 8.270 nan 0.000 0.377 126 L N 2.410 123.598 121.223 -0.059 0.000 2.344 126 L HA 0.685 5.026 4.340 0.001 0.000 0.272 126 L C 0.661 177.484 176.870 -0.078 0.000 1.035 126 L CA -0.699 54.096 54.840 -0.074 0.000 0.807 126 L CB 1.812 43.813 42.059 -0.097 0.000 1.237 126 L HN 0.696 nan 8.230 nan 0.000 0.442 127 G N 2.097 110.849 108.800 -0.080 0.000 2.356 127 G HA2 0.681 4.641 3.960 0.001 0.000 0.322 127 G HA3 0.681 4.641 3.960 0.001 0.000 0.322 127 G C -0.602 174.235 174.900 -0.105 0.000 1.125 127 G CA -0.353 44.702 45.100 -0.075 0.000 0.885 127 G HN 0.482 nan 8.290 nan 0.000 0.467 128 I N 3.339 123.846 120.570 -0.106 0.000 2.537 128 I HA 0.198 4.368 4.170 0.001 0.000 0.276 128 I C -2.124 173.940 176.117 -0.087 0.000 1.063 128 I CA -1.530 59.678 61.300 -0.153 0.000 1.144 128 I CB 1.685 39.555 38.000 -0.216 0.000 1.252 128 I HN 0.266 nan 8.210 nan 0.000 0.480 129 P HA 0.185 nan 4.420 nan 0.000 0.271 129 P C -0.346 176.946 177.300 -0.014 0.000 1.216 129 P CA -0.177 62.899 63.100 -0.041 0.000 0.771 129 P CB 0.731 32.402 31.700 -0.048 0.000 0.864 130 E N 2.007 122.206 120.200 -0.001 0.000 2.289 130 E HA 0.207 4.558 4.350 0.001 0.000 0.278 130 E C -0.256 176.325 176.600 -0.033 0.000 1.032 130 E CA -0.102 56.311 56.400 0.021 0.000 0.854 130 E CB 0.445 30.161 29.700 0.026 0.000 1.046 130 E HN 0.428 nan 8.360 nan 0.000 0.409 131 Q N 1.646 121.395 119.800 -0.085 0.000 2.544 131 Q HA 0.520 4.860 4.340 0.001 0.000 0.291 131 Q C -0.841 174.980 176.000 -0.298 0.000 1.068 131 Q CA -1.085 54.589 55.803 -0.215 0.000 0.785 131 Q CB 1.298 29.851 28.738 -0.309 0.000 1.481 131 Q HN 0.272 nan 8.270 nan 0.000 0.430 132 E N 0.421 120.462 120.200 -0.265 0.000 2.249 132 E HA 0.281 4.632 4.350 0.001 0.000 0.280 132 E C -1.445 174.984 176.600 -0.285 0.000 1.016 132 E CA -0.385 55.912 56.400 -0.171 0.000 0.830 132 E CB 0.814 30.464 29.700 -0.083 0.000 1.081 132 E HN 0.374 nan 8.360 nan 0.000 0.395 133 Y N 1.139 121.432 120.300 -0.012 0.000 2.361 133 Y HA 0.095 4.646 4.550 0.001 0.000 0.332 133 Y C 1.448 177.340 175.900 -0.012 0.000 1.101 133 Y CA -0.358 57.736 58.100 -0.009 0.000 1.137 133 Y CB 1.746 40.196 38.460 -0.016 0.000 1.207 133 Y HN 0.564 nan 8.280 nan 0.000 0.463 134 S N 0.443 116.213 115.700 0.118 0.000 2.378 134 S HA -0.223 4.248 4.470 0.001 0.000 0.221 134 S C 0.560 175.197 174.600 0.062 0.000 1.037 134 S CA 0.988 59.229 58.200 0.069 0.000 1.069 134 S CB -0.290 62.942 63.200 0.053 0.000 1.006 134 S HN 0.695 nan 8.310 nan 0.000 0.423 135 c N 2.805 121.442 118.600 0.062 0.000 2.329 135 c HA 0.739 5.310 4.570 0.001 0.000 0.329 135 c C -0.526 173.562 174.090 -0.004 0.000 1.275 135 c CA -0.550 55.788 56.329 0.015 0.000 1.726 135 c CB 0.087 42.591 42.510 -0.010 0.000 2.291 135 c HN 0.326 nan 8.230 nan 0.000 0.514 136 V N 6.899 126.799 119.914 -0.025 0.000 2.483 136 V HA 0.435 4.555 4.120 0.001 0.000 0.297 136 V C -0.492 175.554 176.094 -0.079 0.000 1.027 136 V CA -0.407 61.853 62.300 -0.067 0.000 0.855 136 V CB 1.755 33.547 31.823 -0.051 0.000 0.995 136 V HN 0.713 nan 8.190 nan 0.000 0.424 137 V N 5.373 125.218 119.914 -0.115 0.000 2.334 137 V HA 0.438 4.559 4.120 0.001 0.000 0.281 137 V C 0.043 176.060 176.094 -0.129 0.000 1.016 137 V CA -0.924 61.317 62.300 -0.099 0.000 0.832 137 V CB 1.228 33.000 31.823 -0.085 0.000 0.999 137 V HN 0.776 nan 8.190 nan 0.000 0.439 138 K N 6.961 127.303 120.400 -0.096 0.000 2.211 138 K HA 0.826 5.147 4.320 0.001 0.000 0.275 138 K C -0.403 176.158 176.600 -0.064 0.000 1.024 138 K CA -0.340 55.887 56.287 -0.100 0.000 0.887 138 K CB 1.670 34.123 32.500 -0.078 0.000 1.084 138 K HN 0.844 nan 8.250 nan 0.000 0.463 139 M N 0.294 119.852 119.600 -0.070 0.000 2.683 139 M HA 0.528 5.009 4.480 0.001 0.000 0.274 139 M C -2.988 173.306 176.300 -0.011 0.000 1.272 139 M CA -2.489 52.798 55.300 -0.022 0.000 0.833 139 M CB 2.015 34.621 32.600 0.011 0.000 1.708 139 M HN 0.080 nan 8.290 nan 0.000 0.463 140 P HA 0.212 nan 4.420 nan 0.000 0.271 140 P C 0.149 177.493 177.300 0.073 0.000 1.216 140 P CA -0.200 62.922 63.100 0.035 0.000 0.771 140 P CB 0.950 32.670 31.700 0.033 0.000 0.864 141 S N 1.774 117.535 115.700 0.100 0.000 2.399 141 S HA -0.130 4.341 4.470 0.001 0.000 0.231 141 S C 2.149 176.860 174.600 0.185 0.000 1.022 141 S CA 1.293 59.609 58.200 0.194 0.000 0.983 141 S CB -1.428 61.935 63.200 0.271 0.000 0.803 141 S HN 0.591 nan 8.310 nan 0.000 0.480 142 G N 1.224 110.085 108.800 0.102 0.000 2.408 142 G HA2 -0.128 3.833 3.960 0.001 0.000 0.217 142 G HA3 -0.128 3.833 3.960 0.001 0.000 0.217 142 G C 1.301 176.215 174.900 0.022 0.000 1.150 142 G CA 0.671 45.802 45.100 0.052 0.000 0.776 142 G HN 0.580 nan 8.290 nan 0.000 0.542 143 E N -0.610 119.611 120.200 0.036 0.000 2.051 143 E HA -0.141 4.210 4.350 0.001 0.000 0.192 143 E C 2.035 178.632 176.600 -0.005 0.000 0.991 143 E CA 0.792 57.195 56.400 0.006 0.000 0.799 143 E CB -0.227 29.487 29.700 0.023 0.000 0.748 143 E HN 0.349 nan 8.360 nan 0.000 0.449 144 F N 1.227 121.124 119.950 -0.089 0.000 2.046 144 F HA -0.192 4.335 4.527 0.001 0.000 0.297 144 F C 2.097 177.824 175.800 -0.122 0.000 1.123 144 F CA 1.644 59.570 58.000 -0.124 0.000 1.199 144 F CB -0.958 38.009 39.000 -0.055 0.000 0.972 144 F HN 0.048 nan 8.300 nan 0.000 0.474 145 A N 0.396 123.121 122.820 -0.158 0.000 1.927 145 A HA -0.322 3.999 4.320 0.001 0.000 0.220 145 A C 2.378 179.797 177.584 -0.276 0.000 1.185 145 A CA 2.409 54.300 52.037 -0.243 0.000 0.639 145 A CB -0.978 17.981 19.000 -0.069 0.000 0.820 145 A HN 0.535 nan 8.150 nan 0.000 0.451 146 R N -0.730 119.649 120.500 -0.201 0.000 2.075 146 R HA 0.052 4.392 4.340 0.001 0.000 0.226 146 R C 1.948 178.096 176.300 -0.253 0.000 1.114 146 R CA 1.277 57.264 56.100 -0.189 0.000 0.972 146 R CB -0.474 29.755 30.300 -0.119 0.000 0.869 146 R HN 0.441 nan 8.270 nan 0.000 0.437 147 I N 0.498 120.885 120.570 -0.305 0.000 2.113 147 I HA -0.473 3.698 4.170 0.001 0.000 0.242 147 I C 2.198 178.072 176.117 -0.405 0.000 1.064 147 I CA 1.725 62.795 61.300 -0.383 0.000 1.320 147 I CB -0.169 37.481 38.000 -0.583 0.000 1.028 147 I HN 0.385 nan 8.210 nan 0.000 0.406 148 C N -0.345 118.647 119.300 -0.513 0.000 2.440 148 C HA -0.116 4.345 4.460 0.001 0.000 0.278 148 C C 2.864 177.630 174.990 -0.373 0.000 1.295 148 C CA 0.752 59.496 59.018 -0.457 0.000 1.738 148 C CB -1.235 26.142 27.740 -0.605 0.000 1.987 148 C HN 0.483 nan 8.230 nan 0.000 0.492 149 R N 1.182 121.463 120.500 -0.364 0.000 2.092 149 R HA -0.135 4.206 4.340 0.001 0.000 0.231 149 R C 1.533 177.523 176.300 -0.516 0.000 1.119 149 R CA 1.915 57.786 56.100 -0.382 0.000 0.970 149 R CB -0.405 29.725 30.300 -0.283 0.000 0.864 149 R HN 0.417 nan 8.270 nan 0.000 0.440 150 D N 0.853 121.031 120.400 -0.370 0.000 2.084 150 D HA -0.146 4.495 4.640 0.001 0.000 0.194 150 D C 1.993 178.139 176.300 -0.257 0.000 0.990 150 D CA 1.270 55.088 54.000 -0.302 0.000 0.826 150 D CB -0.208 40.489 40.800 -0.171 0.000 0.971 150 D HN 0.257 nan 8.370 nan 0.000 0.453 151 L N 0.365 121.464 121.223 -0.207 0.000 2.201 151 L HA -0.093 4.248 4.340 0.001 0.000 0.212 151 L C 2.420 179.217 176.870 -0.121 0.000 1.105 151 L CA 0.488 55.257 54.840 -0.119 0.000 0.775 151 L CB -0.325 41.685 42.059 -0.081 0.000 0.913 151 L HN -0.062 nan 8.230 nan 0.000 0.440 152 S N -0.939 114.633 115.700 -0.214 0.000 2.402 152 S HA -0.197 4.274 4.470 0.001 0.000 0.233 152 S C 1.770 176.326 174.600 -0.074 0.000 1.030 152 S CA 1.162 59.248 58.200 -0.190 0.000 1.003 152 S CB -0.304 62.723 63.200 -0.288 0.000 0.813 152 S HN 0.487 nan 8.310 nan 0.000 0.477 153 H N -0.173 118.858 119.070 -0.066 0.000 2.548 153 H HA 0.206 4.762 4.556 0.001 0.000 0.268 153 H C 1.625 176.931 175.328 -0.038 0.000 0.975 153 H CA 0.399 56.416 56.048 -0.052 0.000 1.195 153 H CB 0.030 29.762 29.762 -0.049 0.000 1.397 153 H HN 0.359 nan 8.280 nan 0.000 0.572 154 I N -1.138 119.472 120.570 0.066 0.000 3.081 154 I HA 0.236 4.407 4.170 0.001 0.000 0.274 154 I C 1.313 177.442 176.117 0.020 0.000 1.178 154 I CA 0.635 61.956 61.300 0.035 0.000 1.460 154 I CB -0.004 38.009 38.000 0.021 0.000 1.137 154 I HN 0.160 nan 8.210 nan 0.000 0.443 155 G N 0.991 109.797 108.800 0.009 0.000 2.488 155 G HA2 0.255 4.216 3.960 0.001 0.000 0.301 155 G HA3 0.255 4.216 3.960 0.001 0.000 0.301 155 G C -0.849 174.049 174.900 -0.004 0.000 1.339 155 G CA 0.117 45.220 45.100 0.006 0.000 0.803 155 G HN 0.073 nan 8.290 nan 0.000 0.482 156 D N -0.773 119.628 120.400 0.002 0.000 2.348 156 D HA 0.450 5.091 4.640 0.001 0.000 0.211 156 D C 0.965 177.275 176.300 0.018 0.000 0.998 156 D CA 0.803 54.802 54.000 -0.002 0.000 0.873 156 D CB 0.520 41.323 40.800 0.006 0.000 0.925 156 D HN 0.713 nan 8.370 nan 0.000 0.524 157 A N 0.237 123.075 122.820 0.030 0.000 2.371 157 A HA 0.629 4.950 4.320 0.001 0.000 0.311 157 A C -1.124 176.505 177.584 0.074 0.000 1.068 157 A CA -0.866 51.206 52.037 0.058 0.000 0.744 157 A CB 2.231 21.258 19.000 0.044 0.000 1.239 157 A HN 0.106 nan 8.150 nan 0.000 0.435 158 V N 3.277 123.269 119.914 0.129 0.000 2.459 158 V HA 0.611 4.731 4.120 0.001 0.000 0.295 158 V C -0.833 175.369 176.094 0.180 0.000 1.029 158 V CA -0.419 61.982 62.300 0.168 0.000 0.874 158 V CB 1.704 33.669 31.823 0.238 0.000 0.985 158 V HN 0.706 nan 8.190 nan 0.000 0.438 159 V N 8.575 128.568 119.914 0.132 0.000 2.318 159 V HA 0.426 4.547 4.120 0.001 0.000 0.271 159 V C 0.253 176.387 176.094 0.065 0.000 1.030 159 V CA -0.324 62.021 62.300 0.074 0.000 0.844 159 V CB 0.918 32.761 31.823 0.034 0.000 1.015 159 V HN 0.667 nan 8.190 nan 0.000 0.460 160 I N 4.196 124.809 120.570 0.072 0.000 2.365 160 I HA 0.516 4.686 4.170 0.001 0.000 0.291 160 I C 0.313 176.368 176.117 -0.105 0.000 1.004 160 I CA 0.189 61.434 61.300 -0.091 0.000 1.311 160 I CB 1.628 39.620 38.000 -0.013 0.000 1.401 160 I HN 0.629 nan 8.210 nan 0.000 0.491 161 S N 5.909 121.492 115.700 -0.196 0.000 2.575 161 S HA 0.534 5.005 4.470 0.001 0.000 0.278 161 S C -1.062 173.459 174.600 -0.133 0.000 1.139 161 S CA -0.548 57.583 58.200 -0.115 0.000 0.954 161 S CB 1.242 64.398 63.200 -0.074 0.000 1.054 161 S HN 0.690 nan 8.310 nan 0.000 0.483 162 c N 4.082 122.631 118.600 -0.084 0.000 2.322 162 c HA 0.949 5.520 4.570 0.001 0.000 0.324 162 c C 1.088 175.156 174.090 -0.037 0.000 1.284 162 c CA -0.310 55.980 56.329 -0.065 0.000 1.606 162 c CB -0.126 42.352 42.510 -0.054 0.000 2.251 162 c HN 1.088 nan 8.230 nan 0.000 0.502 163 A N 2.854 125.656 122.820 -0.029 0.000 3.521 163 A HA 0.615 4.936 4.320 0.001 0.000 0.181 163 A C -0.117 177.459 177.584 -0.012 0.000 1.386 163 A CA -0.557 51.470 52.037 -0.017 0.000 0.873 163 A CB 0.204 19.196 19.000 -0.013 0.000 1.634 163 A HN 0.760 nan 8.150 nan 0.000 0.551 164 K N 1.888 122.283 120.400 -0.007 0.000 2.036 164 K HA 0.050 4.371 4.320 0.001 0.000 0.246 164 K C -1.065 175.533 176.600 -0.004 0.000 1.148 164 K CA 0.806 57.090 56.287 -0.005 0.000 1.200 164 K CB -0.826 31.673 32.500 -0.002 0.000 0.964 164 K HN 0.494 nan 8.250 nan 0.000 0.364 165 D N 0.242 120.639 120.400 -0.006 0.000 2.689 165 D HA -0.168 4.473 4.640 0.001 0.000 0.237 165 D C 0.219 176.518 176.300 -0.002 0.000 1.148 165 D CA 1.635 55.633 54.000 -0.004 0.000 0.656 165 D CB -1.216 39.583 40.800 -0.001 0.000 1.050 165 D HN 0.805 nan 8.370 nan 0.000 0.426 166 G N -1.987 106.809 108.800 -0.006 0.000 2.691 166 G HA2 0.545 4.506 3.960 0.001 0.000 0.298 166 G HA3 0.545 4.506 3.960 0.001 0.000 0.298 166 G C -0.884 174.005 174.900 -0.018 0.000 1.471 166 G CA -0.533 44.566 45.100 -0.001 0.000 0.912 166 G HN 0.267 nan 8.290 nan 0.000 0.553 167 V N 1.099 121.004 119.914 -0.015 0.000 2.881 167 V HA 0.859 4.980 4.120 0.001 0.000 0.316 167 V C 0.005 176.069 176.094 -0.051 0.000 1.070 167 V CA -1.001 61.250 62.300 -0.083 0.000 0.976 167 V CB 2.051 33.795 31.823 -0.133 0.000 1.038 167 V HN 0.877 nan 8.190 nan 0.000 0.446 168 K N 1.904 122.189 120.400 -0.192 0.000 2.550 168 K HA 0.519 4.839 4.320 0.001 0.000 0.252 168 K C -2.356 174.144 176.600 -0.167 0.000 0.943 168 K CA -0.439 55.830 56.287 -0.030 0.000 0.806 168 K CB 1.932 34.439 32.500 0.012 0.000 1.289 168 K HN 0.476 nan 8.250 nan 0.000 0.435 169 F N 1.077 121.058 119.950 0.051 0.000 2.469 169 F HA 0.533 5.061 4.527 0.001 0.000 0.332 169 F C 0.180 176.002 175.800 0.036 0.000 1.103 169 F CA -0.621 57.414 58.000 0.058 0.000 0.979 169 F CB 2.119 41.160 39.000 0.068 0.000 1.137 169 F HN 0.301 nan 8.300 nan 0.000 0.463 170 S N 0.801 116.618 115.700 0.195 0.000 2.627 170 S HA 0.998 5.468 4.470 0.001 0.000 0.283 170 S C -1.007 173.646 174.600 0.089 0.000 1.127 170 S CA -0.864 57.404 58.200 0.114 0.000 0.863 170 S CB 2.314 65.558 63.200 0.073 0.000 1.121 170 S HN 0.979 nan 8.310 nan 0.000 0.479 171 A N 0.951 123.806 122.820 0.058 0.000 2.583 171 A HA 0.856 5.177 4.320 0.001 0.000 0.292 171 A C -1.097 176.504 177.584 0.029 0.000 1.045 171 A CA -0.642 51.421 52.037 0.042 0.000 0.672 171 A CB 0.898 19.920 19.000 0.036 0.000 1.283 171 A HN 1.490 nan 8.150 nan 0.000 0.419 172 S N -0.662 115.052 115.700 0.023 0.000 2.596 172 S HA 0.983 5.454 4.470 0.001 0.000 0.270 172 S C -0.121 174.487 174.600 0.014 0.000 1.155 172 S CA -0.081 58.129 58.200 0.018 0.000 0.827 172 S CB 1.293 64.502 63.200 0.016 0.000 1.130 172 S HN 2.620 nan 8.310 nan 0.000 0.467 173 G N 0.079 108.886 108.800 0.013 0.000 2.494 173 G HA2 0.482 4.443 3.960 0.001 0.000 0.308 173 G HA3 0.482 4.443 3.960 0.001 0.000 0.308 173 G C -0.191 174.714 174.900 0.008 0.000 1.263 173 G CA -0.443 44.663 45.100 0.010 0.000 0.840 173 G HN 0.626 nan 8.290 nan 0.000 0.479 174 E N -0.628 119.576 120.200 0.006 0.000 2.065 174 E HA -0.169 4.182 4.350 0.001 0.000 0.201 174 E C 2.453 179.055 176.600 0.004 0.000 1.016 174 E CA 1.564 57.967 56.400 0.003 0.000 0.818 174 E CB -0.188 29.513 29.700 0.001 0.000 0.749 174 E HN 0.355 nan 8.360 nan 0.000 0.453 175 L N -0.652 120.574 121.223 0.005 0.000 2.376 175 L HA 0.014 4.354 4.340 0.001 0.000 0.219 175 L C 1.185 178.059 176.870 0.006 0.000 1.133 175 L CA 0.549 55.392 54.840 0.004 0.000 0.816 175 L CB -0.166 41.896 42.059 0.006 0.000 0.933 175 L HN 0.262 nan 8.230 nan 0.000 0.449 176 G N -0.572 108.233 108.800 0.008 0.000 2.334 176 G HA2 -0.075 3.886 3.960 0.001 0.000 0.315 176 G HA3 -0.075 3.886 3.960 0.001 0.000 0.315 176 G C -1.687 173.220 174.900 0.013 0.000 1.284 176 G CA -0.486 44.620 45.100 0.009 0.000 0.985 176 G HN 0.209 nan 8.290 nan 0.000 0.504 177 N N -0.629 118.079 118.700 0.014 0.000 2.471 177 N HA 0.871 5.612 4.740 0.001 0.000 0.288 177 N C 0.103 175.624 175.510 0.020 0.000 1.220 177 N CA -0.178 52.882 53.050 0.017 0.000 0.893 177 N CB 2.032 40.529 38.487 0.017 0.000 1.256 177 N HN 1.712 nan 8.380 nan 0.000 0.534 178 G N -1.055 107.760 108.800 0.025 0.000 2.703 178 G HA2 0.528 4.488 3.960 0.001 0.000 0.294 178 G HA3 0.528 4.488 3.960 0.001 0.000 0.294 178 G C -1.819 173.105 174.900 0.040 0.000 1.451 178 G CA -0.959 44.157 45.100 0.027 0.000 0.869 178 G HN 1.044 nan 8.290 nan 0.000 0.516 179 N N -1.230 117.498 118.700 0.047 0.000 2.525 179 N HA 0.741 5.482 4.740 0.001 0.000 0.270 179 N C -1.318 174.238 175.510 0.076 0.000 1.321 179 N CA -1.022 52.073 53.050 0.074 0.000 0.797 179 N CB 2.208 40.740 38.487 0.076 0.000 1.529 179 N HN 0.429 nan 8.380 nan 0.000 0.491 180 I N 0.019 120.663 120.570 0.123 0.000 2.476 180 I HA 0.284 4.455 4.170 0.001 0.000 0.281 180 I C -0.834 175.396 176.117 0.187 0.000 1.040 180 I CA -0.653 60.718 61.300 0.118 0.000 1.094 180 I CB 1.625 39.668 38.000 0.073 0.000 1.219 180 I HN 0.397 nan 8.210 nan 0.000 0.450 181 K N 6.762 127.236 120.400 0.124 0.000 2.268 181 K HA 0.521 4.842 4.320 0.001 0.000 0.276 181 K C -0.659 176.009 176.600 0.114 0.000 1.080 181 K CA -0.303 56.055 56.287 0.118 0.000 0.910 181 K CB 0.953 33.494 32.500 0.069 0.000 1.163 181 K HN 0.479 nan 8.250 nan 0.000 0.465 182 L N 1.576 122.895 121.223 0.160 0.000 2.395 182 L HA 0.280 4.621 4.340 0.001 0.000 0.269 182 L C 0.224 177.141 176.870 0.079 0.000 1.133 182 L CA -0.207 54.709 54.840 0.126 0.000 0.812 182 L CB 1.466 43.637 42.059 0.186 0.000 1.125 182 L HN 0.542 nan 8.230 nan 0.000 0.452 183 S N 0.259 115.993 115.700 0.056 0.000 2.566 183 S HA 0.250 4.720 4.470 0.001 0.000 0.298 183 S C -0.694 173.923 174.600 0.029 0.000 1.083 183 S CA -0.614 57.608 58.200 0.037 0.000 0.978 183 S CB 1.846 65.063 63.200 0.028 0.000 1.073 183 S HN 0.527 nan 8.310 nan 0.000 0.491 184 Q N 1.766 121.578 119.800 0.019 0.000 2.244 184 Q HA 0.239 4.580 4.340 0.001 0.000 0.276 184 Q C -0.272 175.734 176.000 0.011 0.000 1.122 184 Q CA 0.939 56.749 55.803 0.013 0.000 0.920 184 Q CB -0.101 28.641 28.738 0.007 0.000 1.186 184 Q HN 0.551 nan 8.270 nan 0.000 0.393 195 V N 2.329 122.248 119.914 0.008 0.000 2.328 195 V HA 0.641 4.761 4.120 0.001 0.000 0.278 195 V C 0.209 176.304 176.094 0.002 0.000 1.021 195 V CA -0.150 62.156 62.300 0.010 0.000 0.838 195 V CB 1.460 33.299 31.823 0.027 0.000 0.999 195 V HN 0.834 nan 8.190 nan 0.000 0.447 196 T N 6.739 121.287 114.554 -0.009 0.000 2.786 196 T HA 0.636 4.987 4.350 0.001 0.000 0.283 196 T C -0.302 174.386 174.700 -0.020 0.000 0.992 196 T CA -0.116 61.975 62.100 -0.014 0.000 0.954 196 T CB 0.790 69.646 68.868 -0.020 0.000 0.934 196 T HN 0.396 nan 8.240 nan 0.000 0.440 197 I N 3.374 123.935 120.570 -0.015 0.000 2.355 197 I HA 0.327 4.498 4.170 0.001 0.000 0.288 197 I C 0.303 176.409 176.117 -0.018 0.000 0.999 197 I CA -0.612 60.676 61.300 -0.020 0.000 1.163 197 I CB 1.483 39.475 38.000 -0.014 0.000 1.316 197 I HN 0.580 nan 8.210 nan 0.000 0.454 198 E N 8.836 129.024 120.200 -0.021 0.000 2.101 198 E HA 0.416 4.767 4.350 0.001 0.000 0.260 198 E C -1.397 175.200 176.600 -0.006 0.000 0.897 198 E CA -0.611 55.782 56.400 -0.012 0.000 0.744 198 E CB 1.289 30.982 29.700 -0.011 0.000 1.140 198 E HN 0.592 nan 8.360 nan 0.000 0.419 199 M N 4.734 124.331 119.600 -0.004 0.000 2.383 199 M HA 0.275 4.756 4.480 0.001 0.000 0.325 199 M C -0.294 176.007 176.300 0.001 0.000 1.092 199 M CA -0.311 54.988 55.300 -0.001 0.000 0.961 199 M CB 1.195 33.791 32.600 -0.006 0.000 1.672 199 M HN 0.610 nan 8.290 nan 0.000 0.438 200 N N 1.725 120.428 118.700 0.005 0.000 2.211 200 N HA 0.209 4.949 4.740 0.001 0.000 0.216 200 N C -1.142 174.369 175.510 0.002 0.000 1.240 200 N CA -0.231 52.820 53.050 0.003 0.000 0.895 200 N CB 0.887 39.377 38.487 0.004 0.000 1.102 200 N HN 0.641 nan 8.380 nan 0.000 0.498 201 E N 0.372 120.575 120.200 0.004 0.000 2.335 201 E HA 0.316 4.667 4.350 0.001 0.000 0.280 201 E C -2.922 173.680 176.600 0.002 0.000 0.918 201 E CA -2.128 54.273 56.400 0.002 0.000 0.765 201 E CB 2.761 32.463 29.700 0.003 0.000 1.218 201 E HN 0.089 nan 8.360 nan 0.000 0.425 202 P HA 0.094 nan 4.420 nan 0.000 0.269 202 P C -0.674 176.624 177.300 -0.003 0.000 1.209 202 P CA -0.136 62.960 63.100 -0.006 0.000 0.776 202 P CB 0.819 32.514 31.700 -0.009 0.000 0.876 203 V N 2.588 122.498 119.914 -0.007 0.000 2.971 203 V HA 0.475 4.596 4.120 0.001 0.000 0.309 203 V C -0.359 175.731 176.094 -0.008 0.000 1.130 203 V CA -0.551 61.750 62.300 0.002 0.000 0.964 203 V CB 2.182 34.018 31.823 0.022 0.000 1.029 203 V HN 0.555 nan 8.190 nan 0.000 0.427 204 Q N 2.972 122.769 119.800 -0.005 0.000 2.406 204 Q HA 0.669 5.010 4.340 0.001 0.000 0.244 204 Q C -2.215 173.763 176.000 -0.037 0.000 0.884 204 Q CA -0.306 55.485 55.803 -0.019 0.000 0.813 204 Q CB 2.062 30.786 28.738 -0.024 0.000 1.368 204 Q HN 0.732 nan 8.270 nan 0.000 0.439 205 L N 0.962 122.159 121.223 -0.043 0.000 2.327 205 L HA 0.705 5.045 4.340 0.001 0.000 0.258 205 L C -0.446 176.286 176.870 -0.230 0.000 1.024 205 L CA -0.735 53.998 54.840 -0.179 0.000 0.825 205 L CB 2.630 44.545 42.059 -0.240 0.000 1.386 205 L HN 0.401 nan 8.230 nan 0.000 0.417 206 T N 0.726 115.027 114.554 -0.422 0.000 2.824 206 T HA 0.711 5.062 4.350 0.001 0.000 0.282 206 T C -1.033 173.344 174.700 -0.539 0.000 0.993 206 T CA -0.322 61.598 62.100 -0.300 0.000 0.967 206 T CB 0.774 69.552 68.868 -0.149 0.000 0.960 206 T HN 0.128 nan 8.240 nan 0.000 0.441 207 F N 0.927 120.916 119.950 0.064 0.000 2.577 207 F HA 0.665 5.192 4.527 0.001 0.000 0.318 207 F C 0.551 176.388 175.800 0.063 0.000 1.065 207 F CA -1.507 56.535 58.000 0.071 0.000 0.929 207 F CB 1.220 40.282 39.000 0.104 0.000 1.237 207 F HN 0.620 nan 8.300 nan 0.000 0.468 208 A N 2.719 125.699 122.820 0.267 0.000 2.526 208 A HA 0.187 4.508 4.320 0.001 0.000 0.267 208 A C 0.981 178.655 177.584 0.151 0.000 1.095 208 A CA -0.007 52.155 52.037 0.207 0.000 0.775 208 A CB -0.308 18.874 19.000 0.302 0.000 1.036 208 A HN 0.978 nan 8.150 nan 0.000 0.510 209 L N 2.275 123.528 121.223 0.050 0.000 2.201 209 L HA -0.130 4.211 4.340 0.001 0.000 0.212 209 L C 2.705 179.459 176.870 -0.193 0.000 1.105 209 L CA 1.484 56.288 54.840 -0.059 0.000 0.775 209 L CB -0.300 41.709 42.059 -0.084 0.000 0.913 209 L HN 0.940 nan 8.230 nan 0.000 0.440 210 R N -0.688 119.689 120.500 -0.205 0.000 2.117 210 R HA -0.241 4.100 4.340 0.001 0.000 0.243 210 R C 2.093 177.948 176.300 -0.742 0.000 1.143 210 R CA 1.906 57.722 56.100 -0.473 0.000 0.968 210 R CB -0.270 29.793 30.300 -0.394 0.000 0.863 210 R HN 0.297 nan 8.270 nan 0.000 0.444 211 Y N 0.208 120.267 120.300 -0.401 0.000 2.314 211 Y HA -0.015 4.535 4.550 0.001 0.000 0.294 211 Y C 2.086 177.415 175.900 -0.953 0.000 1.119 211 Y CA 0.926 58.715 58.100 -0.518 0.000 1.179 211 Y CB -0.059 38.173 38.460 -0.379 0.000 1.025 211 Y HN -0.025 nan 8.280 nan 0.000 0.541 212 L N -0.170 120.732 121.223 -0.535 0.000 2.079 212 L HA -0.263 4.078 4.340 0.001 0.000 0.210 212 L C 1.888 178.549 176.870 -0.348 0.000 1.081 212 L CA 1.213 55.807 54.840 -0.410 0.000 0.752 212 L CB -0.570 41.408 42.059 -0.134 0.000 0.896 212 L HN 0.243 nan 8.230 nan 0.000 0.433 213 N N -0.300 118.152 118.700 -0.413 0.000 2.309 213 N HA -0.142 4.598 4.740 0.001 0.000 0.182 213 N C 1.701 177.034 175.510 -0.295 0.000 1.018 213 N CA 1.187 54.009 53.050 -0.380 0.000 0.876 213 N CB -0.213 38.012 38.487 -0.436 0.000 0.972 213 N HN 0.196 nan 8.380 nan 0.000 0.434 214 F N 0.528 120.318 119.950 -0.266 0.000 2.113 214 F HA -0.039 4.488 4.527 0.001 0.000 0.297 214 F C 1.987 177.718 175.800 -0.114 0.000 1.103 214 F CA 0.440 58.340 58.000 -0.167 0.000 1.248 214 F CB -0.979 37.932 39.000 -0.148 0.000 0.999 214 F HN -0.079 nan 8.300 nan 0.000 0.475 215 F N 0.762 120.623 119.950 -0.148 0.000 2.091 215 F HA -0.216 4.311 4.527 0.001 0.000 0.299 215 F C 2.790 178.392 175.800 -0.330 0.000 1.103 215 F CA 1.608 59.218 58.000 -0.651 0.000 1.228 215 F CB -2.223 36.487 39.000 -0.484 0.000 0.984 215 F HN 0.048 nan 8.300 nan 0.000 0.477 216 T N -2.029 112.567 114.554 0.070 0.000 3.155 216 T HA -0.091 4.259 4.350 0.001 0.000 0.264 216 T C 1.385 176.063 174.700 -0.036 0.000 1.160 216 T CA 0.435 62.574 62.100 0.065 0.000 1.075 216 T CB -0.354 68.512 68.868 -0.004 0.000 0.921 216 T HN 0.069 nan 8.240 nan 0.000 0.533 217 K N 1.288 121.671 120.400 -0.027 0.000 2.555 217 K HA 0.282 4.602 4.320 0.001 0.000 0.193 217 K C 1.887 178.443 176.600 -0.074 0.000 1.032 217 K CA 0.719 56.994 56.287 -0.020 0.000 1.004 217 K CB -0.449 32.078 32.500 0.044 0.000 0.804 217 K HN 0.575 nan 8.250 nan 0.000 0.496 218 A N 0.809 123.502 122.820 -0.212 0.000 2.251 218 A HA 0.028 4.349 4.320 0.001 0.000 0.209 218 A C 1.858 179.134 177.584 -0.512 0.000 1.187 218 A CA 0.412 52.222 52.037 -0.377 0.000 0.823 218 A CB -0.418 18.282 19.000 -0.501 0.000 0.846 218 A HN 0.158 nan 8.150 nan 0.000 0.486 219 T N 1.687 116.053 114.554 -0.314 0.000 2.699 219 T HA -0.116 4.235 4.350 0.001 0.000 0.268 219 T C -0.382 174.308 174.700 -0.017 0.000 1.036 219 T CA 2.094 64.153 62.100 -0.068 0.000 1.147 219 T CB -1.028 67.858 68.868 0.029 0.000 0.862 219 T HN 0.412 nan 8.240 nan 0.000 0.446 220 P HA 0.068 nan 4.420 nan 0.000 0.228 220 P C 1.133 178.431 177.300 -0.003 0.000 1.151 220 P CA 0.701 63.794 63.100 -0.011 0.000 0.770 220 P CB -0.175 31.514 31.700 -0.018 0.000 0.786 221 L N -2.715 118.499 121.223 -0.016 0.000 2.341 221 L HA 0.089 4.430 4.340 0.001 0.000 0.214 221 L C 0.961 177.866 176.870 0.060 0.000 1.115 221 L CA 0.575 55.422 54.840 0.011 0.000 0.820 221 L CB 0.079 42.134 42.059 -0.007 0.000 0.944 221 L HN -0.076 nan 8.230 nan 0.000 0.452 222 S N -2.003 113.761 115.700 0.106 0.000 2.535 222 S HA 0.190 4.660 4.470 0.001 0.000 0.272 222 S C 0.660 175.334 174.600 0.123 0.000 1.149 222 S CA -0.345 57.931 58.200 0.126 0.000 0.888 222 S CB 1.582 64.896 63.200 0.190 0.000 1.110 222 S HN 0.136 nan 8.310 nan 0.000 0.463 223 S N 1.822 117.568 115.700 0.076 0.000 2.555 223 S HA 0.166 4.637 4.470 0.001 0.000 0.230 223 S C 0.697 175.336 174.600 0.064 0.000 0.978 223 S CA 0.262 58.501 58.200 0.064 0.000 0.934 223 S CB -0.176 63.047 63.200 0.038 0.000 0.766 223 S HN 0.595 nan 8.310 nan 0.000 0.533 224 T N 1.027 115.619 114.554 0.064 0.000 2.876 224 T HA 0.659 5.010 4.350 0.001 0.000 0.289 224 T C -1.388 173.284 174.700 -0.046 0.000 1.014 224 T CA -0.477 61.627 62.100 0.007 0.000 0.986 224 T CB 2.053 70.913 68.868 -0.013 0.000 1.021 224 T HN 0.095 nan 8.240 nan 0.000 0.458 225 V N 3.356 123.174 119.914 -0.160 0.000 2.876 225 V HA 0.878 4.999 4.120 0.001 0.000 0.312 225 V C -0.830 175.046 176.094 -0.364 0.000 1.085 225 V CA -0.519 61.528 62.300 -0.421 0.000 0.945 225 V CB 2.482 33.964 31.823 -0.568 0.000 1.017 225 V HN 1.071 nan 8.190 nan 0.000 0.428 226 T N 4.406 118.706 114.554 -0.422 0.000 2.812 226 T HA 0.663 5.014 4.350 0.001 0.000 0.282 226 T C -0.778 173.663 174.700 -0.432 0.000 0.990 226 T CA -0.598 61.294 62.100 -0.346 0.000 0.960 226 T CB 1.034 69.749 68.868 -0.255 0.000 0.948 226 T HN 0.576 nan 8.240 nan 0.000 0.438 227 L N 2.864 123.839 121.223 -0.413 0.000 2.276 227 L HA 0.565 4.905 4.340 0.001 0.000 0.286 227 L C 0.214 176.882 176.870 -0.336 0.000 1.061 227 L CA -0.730 53.866 54.840 -0.406 0.000 0.807 227 L CB 1.228 43.066 42.059 -0.369 0.000 1.177 227 L HN 0.684 nan 8.230 nan 0.000 0.429 228 S N 5.555 120.999 115.700 -0.427 0.000 2.473 228 S HA 0.827 5.298 4.470 0.001 0.000 0.307 228 S C -0.339 173.995 174.600 -0.444 0.000 1.094 228 S CA -0.777 57.103 58.200 -0.534 0.000 1.070 228 S CB 1.681 64.268 63.200 -1.021 0.000 1.019 228 S HN 0.631 nan 8.310 nan 0.000 0.480 229 M N 0.594 120.122 119.600 -0.119 0.000 2.470 229 M HA 0.746 5.227 4.480 0.001 0.000 0.285 229 M C -1.292 175.177 176.300 0.280 0.000 1.213 229 M CA -0.637 54.737 55.300 0.123 0.000 0.901 229 M CB 2.141 34.799 32.600 0.097 0.000 1.718 229 M HN 0.376 nan 8.290 nan 0.000 0.469 230 S N 0.952 116.831 115.700 0.299 0.000 2.556 230 S HA 0.806 5.276 4.470 0.001 0.000 0.271 230 S C -0.621 174.054 174.600 0.124 0.000 1.135 230 S CA -0.600 57.707 58.200 0.179 0.000 0.858 230 S CB 2.215 65.489 63.200 0.123 0.000 1.114 230 S HN 1.006 nan 8.310 nan 0.000 0.468 231 A N 1.825 124.685 122.820 0.066 0.000 2.591 231 A HA 0.298 4.618 4.320 0.001 0.000 0.244 231 A C 0.355 177.961 177.584 0.037 0.000 1.031 231 A CA 0.694 52.753 52.037 0.036 0.000 0.767 231 A CB -0.617 18.391 19.000 0.013 0.000 0.942 231 A HN 0.947 nan 8.150 nan 0.000 0.514 232 D N -1.719 118.696 120.400 0.024 0.000 3.077 232 D HA -0.167 4.474 4.640 0.001 0.000 0.212 232 D C 0.005 176.336 176.300 0.052 0.000 1.125 232 D CA 1.737 55.748 54.000 0.019 0.000 0.970 232 D CB -2.319 38.486 40.800 0.009 0.000 1.110 232 D HN 1.454 nan 8.370 nan 0.000 0.419 233 V N -5.426 114.552 119.914 0.106 0.000 3.078 233 V HA 0.836 4.956 4.120 0.001 0.000 0.311 233 V C -2.677 173.569 176.094 0.254 0.000 1.138 233 V CA -2.251 60.141 62.300 0.152 0.000 1.007 233 V CB 2.343 34.247 31.823 0.136 0.000 1.045 233 V HN -0.298 nan 8.190 nan 0.000 0.432 234 P HA 0.192 nan 4.420 nan 0.000 0.264 234 P C -0.492 177.004 177.300 0.327 0.000 1.183 234 P CA 0.104 63.399 63.100 0.326 0.000 0.763 234 P CB 0.251 32.134 31.700 0.305 0.000 0.807 235 L N 5.186 126.569 121.223 0.267 0.000 2.380 235 L HA 0.258 4.599 4.340 0.001 0.000 0.273 235 L C -0.850 175.941 176.870 -0.132 0.000 1.138 235 L CA 0.087 54.907 54.840 -0.034 0.000 0.832 235 L CB 0.602 42.340 42.059 -0.535 0.000 1.124 235 L HN 0.071 nan 8.230 nan 0.000 0.454 236 V N 5.736 125.454 119.914 -0.326 0.000 2.409 236 V HA 0.450 4.571 4.120 0.001 0.000 0.291 236 V C -0.380 175.415 176.094 -0.497 0.000 1.020 236 V CA -0.693 61.286 62.300 -0.535 0.000 0.848 236 V CB 1.562 33.003 31.823 -0.635 0.000 0.990 236 V HN 0.564 nan 8.190 nan 0.000 0.430 237 V N 4.463 124.094 119.914 -0.472 0.000 2.313 237 V HA 0.441 4.561 4.120 0.001 0.000 0.278 237 V C -0.016 175.860 176.094 -0.363 0.000 1.017 237 V CA -0.418 61.640 62.300 -0.403 0.000 0.823 237 V CB 1.363 33.056 31.823 -0.217 0.000 1.010 237 V HN 0.959 nan 8.190 nan 0.000 0.443 238 E N 3.728 123.656 120.200 -0.453 0.000 2.195 238 E HA 0.552 4.903 4.350 0.001 0.000 0.271 238 E C -1.862 174.490 176.600 -0.414 0.000 0.923 238 E CA -0.710 55.486 56.400 -0.338 0.000 0.790 238 E CB 1.705 31.212 29.700 -0.322 0.000 1.155 238 E HN 0.621 nan 8.360 nan 0.000 0.402 239 Y N 2.601 122.884 120.300 -0.029 0.000 2.338 239 Y HA 0.287 4.838 4.550 0.001 0.000 0.328 239 Y C 0.044 175.955 175.900 0.019 0.000 0.965 239 Y CA -0.912 57.194 58.100 0.009 0.000 1.208 239 Y CB 1.352 39.849 38.460 0.062 0.000 1.132 239 Y HN 0.216 nan 8.280 nan 0.000 0.469 240 K N 4.075 124.536 120.400 0.103 0.000 2.350 240 K HA 0.338 4.658 4.320 0.001 0.000 0.279 240 K C -0.515 176.140 176.600 0.090 0.000 1.027 240 K CA -0.071 56.271 56.287 0.091 0.000 0.969 240 K CB 0.955 33.480 32.500 0.041 0.000 0.954 240 K HN 0.625 nan 8.250 nan 0.000 0.474 241 I N 3.479 124.086 120.570 0.063 0.000 2.304 241 I HA 0.081 4.252 4.170 0.001 0.000 0.291 241 I C 0.950 177.066 176.117 -0.002 0.000 1.018 241 I CA -0.042 61.273 61.300 0.025 0.000 1.260 241 I CB 0.935 38.930 38.000 -0.008 0.000 1.390 241 I HN 0.909 nan 8.210 nan 0.000 0.475 242 A N 5.913 128.733 122.820 0.000 0.000 5.468 242 A HA -0.315 4.006 4.320 0.001 0.000 0.338 242 A C 0.361 177.937 177.584 -0.013 0.000 1.722 242 A CA 1.679 53.708 52.037 -0.012 0.000 0.740 242 A CB -0.965 18.015 19.000 -0.033 0.000 1.424 242 A HN 0.742 nan 8.150 nan 0.000 0.408 243 D N -1.124 119.261 120.400 -0.026 0.000 2.683 243 D HA 0.563 5.204 4.640 0.001 0.000 0.309 243 D C 0.348 176.624 176.300 -0.040 0.000 1.238 243 D CA 0.482 54.469 54.000 -0.022 0.000 0.936 243 D CB 0.860 41.650 40.800 -0.016 0.000 1.001 243 D HN 0.544 nan 8.370 nan 0.000 0.505 244 M N -0.740 118.830 119.600 -0.051 0.000 1.999 244 M HA 0.339 4.820 4.480 0.001 0.000 0.312 244 M C 0.371 176.624 176.300 -0.080 0.000 0.982 244 M CA 0.222 55.472 55.300 -0.085 0.000 1.125 244 M CB 1.267 33.780 32.600 -0.145 0.000 2.053 244 M HN 0.231 nan 8.290 nan 0.000 0.703 245 G N -0.303 108.456 108.800 -0.069 0.000 2.360 245 G HA2 0.278 4.239 3.960 0.001 0.000 0.276 245 G HA3 0.278 4.239 3.960 0.001 0.000 0.276 245 G C -1.821 173.037 174.900 -0.070 0.000 1.256 245 G CA -0.297 44.726 45.100 -0.129 0.000 0.890 245 G HN 0.557 nan 8.290 nan 0.000 0.486 246 H N -1.730 117.323 119.070 -0.029 0.000 2.960 246 H HA 0.819 5.376 4.556 0.001 0.000 0.338 246 H C -1.999 173.301 175.328 -0.046 0.000 1.261 246 H CA -0.990 55.041 56.048 -0.027 0.000 1.136 246 H CB 2.232 31.971 29.762 -0.039 0.000 1.875 246 H HN 0.906 nan 8.280 nan 0.000 0.550 247 L N 1.300 122.635 121.223 0.187 0.000 2.404 247 L HA 0.437 4.777 4.340 0.001 0.000 0.272 247 L C -1.228 175.644 176.870 0.004 0.000 0.980 247 L CA -0.255 54.613 54.840 0.047 0.000 0.836 247 L CB 1.676 43.724 42.059 -0.018 0.000 1.238 247 L HN 0.621 nan 8.230 nan 0.000 0.408 248 K N 4.307 124.619 120.400 -0.147 0.000 2.259 248 K HA 0.603 4.924 4.320 0.001 0.000 0.252 248 K C -1.728 174.553 176.600 -0.533 0.000 0.936 248 K CA -0.499 55.598 56.287 -0.317 0.000 0.810 248 K CB 1.902 34.189 32.500 -0.355 0.000 1.143 248 K HN 0.442 nan 8.250 nan 0.000 0.427 249 Y N 1.142 121.096 120.300 -0.576 0.000 2.446 249 Y HA 0.393 4.943 4.550 0.001 0.000 0.345 249 Y C -0.812 174.616 175.900 -0.787 0.000 0.984 249 Y CA -0.909 56.741 58.100 -0.750 0.000 1.058 249 Y CB 1.410 38.927 38.460 -1.571 0.000 1.220 249 Y HN 0.417 nan 8.280 nan 0.000 0.455 250 Y N 2.761 122.975 120.300 -0.143 0.000 2.446 250 Y HA 0.667 5.218 4.550 0.001 0.000 0.345 250 Y C -1.002 174.993 175.900 0.158 0.000 0.984 250 Y CA -1.133 56.962 58.100 -0.009 0.000 1.058 250 Y CB 2.076 40.543 38.460 0.012 0.000 1.220 250 Y HN 0.467 nan 8.280 nan 0.000 0.455 251 L N 2.509 123.929 121.223 0.328 0.000 2.516 251 L HA 0.848 5.189 4.340 0.001 0.000 0.267 251 L C -0.712 176.385 176.870 0.378 0.000 0.957 251 L CA -0.635 54.417 54.840 0.353 0.000 0.860 251 L CB 1.450 43.755 42.059 0.411 0.000 1.265 251 L HN 0.726 nan 8.230 nan 0.000 0.403 252 A N 6.320 129.303 122.820 0.273 0.000 2.511 252 A HA 0.565 4.886 4.320 0.001 0.000 0.242 252 A C -2.316 175.430 177.584 0.270 0.000 1.069 252 A CA -0.680 51.492 52.037 0.225 0.000 0.763 252 A CB -0.792 18.273 19.000 0.107 0.000 1.001 252 A HN 0.593 nan 8.150 nan 0.000 0.498 253 P HA 0.098 nan 4.420 nan 0.000 0.271 253 P C -0.308 176.905 177.300 -0.145 0.000 1.233 253 P CA -0.226 62.716 63.100 -0.264 0.000 0.789 253 P CB 0.421 31.968 31.700 -0.256 0.000 0.951 254 K N 2.021 122.293 120.400 -0.213 0.000 2.276 254 K HA 0.182 4.503 4.320 0.001 0.000 0.283 254 K C 0.476 177.026 176.600 -0.084 0.000 1.044 254 K CA -0.592 55.641 56.287 -0.090 0.000 0.944 254 K CB 0.077 32.535 32.500 -0.069 0.000 1.012 254 K HN 0.180 nan 8.250 nan 0.000 0.472 255 I N 0.000 120.546 120.570 -0.041 0.000 2.984 255 I HA 0.000 4.171 4.170 0.001 0.000 0.288 255 I CA 0.000 61.281 61.300 -0.033 0.000 1.566 255 I CB 0.000 37.992 38.000 -0.012 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494