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 1vyj_1_K 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 KLSQTSNVDK EEEAVTIEMN DATA SEQUENCE EPVQLTFALR YLNFFTKATP LSSTVTLSMS ADVPLVVEYK IADMGHLKYY DATA SEQUENCE LAPKIED 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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 F N 3.822 123.698 119.950 -0.125 0.000 2.404 2 F HA 0.825 5.352 4.527 -0.000 0.000 0.339 2 F C -0.685 174.987 175.800 -0.214 0.000 1.105 2 F CA -0.162 57.721 58.000 -0.195 0.000 1.087 2 F CB 0.977 39.870 39.000 -0.179 0.000 1.143 2 F HN 0.705 nan 8.300 nan 0.000 0.491 3 E N 4.670 124.201 120.200 -1.116 0.000 2.349 3 E HA 0.623 4.973 4.350 0.000 0.000 0.290 3 E C -2.194 173.827 176.600 -0.966 0.000 0.901 3 E CA -0.633 55.196 56.400 -0.951 0.000 0.800 3 E CB 1.240 30.673 29.700 -0.445 0.000 1.303 3 E HN 0.905 nan 8.360 nan 0.000 0.397 4 A N 4.644 126.927 122.820 -0.895 0.000 2.374 4 A HA 0.713 5.033 4.320 0.000 0.000 0.305 4 A C -1.042 176.486 177.584 -0.094 0.000 1.053 4 A CA -0.737 50.994 52.037 -0.511 0.000 0.726 4 A CB 1.467 20.064 19.000 -0.673 0.000 1.229 4 A HN 0.598 nan 8.150 nan 0.000 0.431 5 R N 2.088 122.648 120.500 0.099 0.000 2.445 5 R HA 0.713 5.053 4.340 0.000 0.000 0.308 5 R C -2.066 174.403 176.300 0.280 0.000 0.961 5 R CA -0.627 55.566 56.100 0.155 0.000 0.862 5 R CB 1.137 31.482 30.300 0.074 0.000 1.144 5 R HN 0.586 nan 8.270 nan 0.000 0.447 6 L N 5.999 127.346 121.223 0.206 0.000 2.404 6 L HA 0.236 4.576 4.340 0.000 0.000 0.272 6 L C 0.577 177.488 176.870 0.068 0.000 0.980 6 L CA -0.331 54.575 54.840 0.110 0.000 0.836 6 L CB 2.088 44.182 42.059 0.058 0.000 1.238 6 L HN 0.656 nan 8.230 nan 0.000 0.408 7 V N 1.120 121.060 119.914 0.044 0.000 2.788 7 V HA 0.070 4.190 4.120 0.000 0.000 0.251 7 V C 0.976 177.079 176.094 0.015 0.000 1.068 7 V CA 0.677 62.997 62.300 0.034 0.000 1.090 7 V CB -0.409 31.431 31.823 0.028 0.000 0.710 7 V HN 0.805 nan 8.190 nan 0.000 0.467 8 Q N 1.378 121.177 119.800 -0.001 0.000 3.159 8 Q HA 0.217 4.557 4.340 0.000 0.000 0.280 8 Q C 1.594 177.585 176.000 -0.016 0.000 1.403 8 Q CA 0.481 56.276 55.803 -0.015 0.000 0.957 8 Q CB 0.537 29.258 28.738 -0.029 0.000 1.729 8 Q HN 0.751 nan 8.270 nan 0.000 0.551 9 G N 0.865 109.659 108.800 -0.009 0.000 2.450 9 G HA2 -0.349 3.611 3.960 0.000 0.000 0.220 9 G HA3 -0.349 3.611 3.960 0.000 0.000 0.220 9 G C 1.490 176.369 174.900 -0.035 0.000 1.130 9 G CA 1.079 46.170 45.100 -0.015 0.000 0.760 9 G HN 0.613 nan 8.290 nan 0.000 0.557 10 S N 0.891 116.567 115.700 -0.040 0.000 2.408 10 S HA -0.302 4.168 4.470 0.000 0.000 0.241 10 S C 2.289 176.876 174.600 -0.022 0.000 1.080 10 S CA 1.849 60.027 58.200 -0.037 0.000 1.109 10 S CB -0.441 62.742 63.200 -0.028 0.000 0.966 10 S HN 0.286 nan 8.310 nan 0.000 0.449 11 I N 0.756 121.315 120.570 -0.019 0.000 2.179 11 I HA -0.103 4.067 4.170 0.000 0.000 0.242 11 I C 2.548 178.676 176.117 0.017 0.000 1.088 11 I CA 1.215 62.508 61.300 -0.013 0.000 1.357 11 I CB -0.406 37.568 38.000 -0.043 0.000 1.051 11 I HN 0.284 nan 8.210 nan 0.000 0.409 12 L N 0.203 121.448 121.223 0.037 0.000 2.046 12 L HA -0.224 4.116 4.340 0.000 0.000 0.208 12 L C 2.431 179.347 176.870 0.075 0.000 1.077 12 L CA 1.775 56.672 54.840 0.096 0.000 0.747 12 L CB -0.534 41.604 42.059 0.132 0.000 0.896 12 L HN 0.092 nan 8.230 nan 0.000 0.432 13 K N -0.478 119.933 120.400 0.019 0.000 2.034 13 K HA -0.283 4.037 4.320 0.000 0.000 0.214 13 K C 2.106 178.715 176.600 0.015 0.000 1.051 13 K CA 2.036 58.319 56.287 -0.007 0.000 0.931 13 K CB -0.154 32.312 32.500 -0.057 0.000 0.715 13 K HN 0.277 nan 8.250 nan 0.000 0.446 14 K N 0.296 120.704 120.400 0.012 0.000 2.032 14 K HA -0.148 4.172 4.320 0.000 0.000 0.209 14 K C 2.084 178.705 176.600 0.035 0.000 1.048 14 K CA 1.541 57.838 56.287 0.016 0.000 0.927 14 K CB -0.260 32.243 32.500 0.005 0.000 0.712 14 K HN -0.048 nan 8.250 nan 0.000 0.441 15 V N 1.618 121.564 119.914 0.054 0.000 2.287 15 V HA -0.258 3.862 4.120 0.000 0.000 0.248 15 V C 2.231 178.385 176.094 0.099 0.000 1.053 15 V CA 1.716 64.058 62.300 0.071 0.000 1.027 15 V CB -0.373 31.512 31.823 0.103 0.000 0.646 15 V HN 0.252 nan 8.190 nan 0.000 0.447 16 L N -0.467 120.832 121.223 0.127 0.000 2.141 16 L HA -0.093 4.247 4.340 0.000 0.000 0.209 16 L C 2.616 179.544 176.870 0.098 0.000 1.094 16 L CA 1.226 56.153 54.840 0.145 0.000 0.763 16 L CB -0.454 41.702 42.059 0.161 0.000 0.908 16 L HN 0.303 nan 8.230 nan 0.000 0.437 17 E N -0.189 120.052 120.200 0.067 0.000 2.204 17 E HA -0.154 4.196 4.350 0.000 0.000 0.195 17 E C 2.111 178.751 176.600 0.066 0.000 0.990 17 E CA 1.173 57.605 56.400 0.054 0.000 0.821 17 E CB -0.154 29.565 29.700 0.031 0.000 0.750 17 E HN 0.482 nan 8.360 nan 0.000 0.477 18 A N 0.193 123.057 122.820 0.074 0.000 2.206 18 A HA 0.069 4.389 4.320 0.000 0.000 0.211 18 A C 2.050 179.739 177.584 0.176 0.000 1.158 18 A CA 0.365 52.469 52.037 0.112 0.000 0.761 18 A CB -0.106 18.952 19.000 0.096 0.000 0.801 18 A HN 0.130 nan 8.150 nan 0.000 0.473 19 L N -1.307 119.991 121.223 0.125 0.000 2.467 19 L HA 0.024 4.364 4.340 0.000 0.000 0.213 19 L C 2.339 179.259 176.870 0.084 0.000 1.053 19 L CA 1.125 56.034 54.840 0.114 0.000 0.847 19 L CB -0.071 42.038 42.059 0.083 0.000 1.075 19 L HN 0.476 nan 8.230 nan 0.000 0.479 20 K N -0.991 119.453 120.400 0.074 0.000 2.305 20 K HA -0.025 4.295 4.320 0.000 0.000 0.199 20 K C 1.121 177.729 176.600 0.013 0.000 1.047 20 K CA 0.971 57.290 56.287 0.052 0.000 0.976 20 K CB -0.084 32.453 32.500 0.062 0.000 0.765 20 K HN 0.041 nan 8.250 nan 0.000 0.474 21 D N 0.939 121.345 120.400 0.009 0.000 2.183 21 D HA -0.104 4.536 4.640 0.000 0.000 0.203 21 D C 1.696 177.803 176.300 -0.322 0.000 0.969 21 D CA 0.808 54.773 54.000 -0.058 0.000 0.842 21 D CB -0.025 40.830 40.800 0.092 0.000 0.957 21 D HN 0.176 nan 8.370 nan 0.000 0.484 22 L N 0.297 121.374 121.223 -0.244 0.000 2.209 22 L HA 0.185 4.525 4.340 0.000 0.000 0.207 22 L C 0.649 177.425 176.870 -0.157 0.000 1.094 22 L CA 0.761 55.395 54.840 -0.344 0.000 0.790 22 L CB 0.144 42.205 42.059 0.004 0.000 0.932 22 L HN -0.009 nan 8.230 nan 0.000 0.447 23 I N -4.444 116.094 120.570 -0.053 0.000 2.722 23 I HA 0.367 4.537 4.170 0.000 0.000 0.295 23 I C 0.044 176.173 176.117 0.020 0.000 1.161 23 I CA -0.738 60.564 61.300 0.003 0.000 1.032 23 I CB 1.706 39.728 38.000 0.036 0.000 1.244 23 I HN -0.073 nan 8.210 nan 0.000 0.421 24 N N 3.536 122.254 118.700 0.030 0.000 2.245 24 N HA 0.052 4.792 4.740 0.000 0.000 0.185 24 N C -0.285 175.259 175.510 0.057 0.000 1.036 24 N CA 0.639 53.710 53.050 0.035 0.000 0.857 24 N CB 0.040 38.547 38.487 0.033 0.000 1.015 24 N HN 0.732 nan 8.380 nan 0.000 0.436 25 E N -0.418 119.822 120.200 0.066 0.000 2.433 25 E HA 0.827 5.177 4.350 0.000 0.000 0.273 25 E C -1.251 175.402 176.600 0.088 0.000 0.950 25 E CA -1.051 55.401 56.400 0.087 0.000 0.796 25 E CB 2.489 32.234 29.700 0.075 0.000 1.330 25 E HN 0.330 nan 8.360 nan 0.000 0.455 26 A N -0.173 122.720 122.820 0.122 0.000 2.540 26 A HA 0.629 4.949 4.320 0.000 0.000 0.291 26 A C -1.662 176.012 177.584 0.151 0.000 1.083 26 A CA -0.717 51.371 52.037 0.084 0.000 0.650 26 A CB 1.229 20.230 19.000 0.002 0.000 1.292 26 A HN 0.736 nan 8.150 nan 0.000 0.435 27 C N 0.660 120.003 119.300 0.071 0.000 2.293 27 C HA 0.759 5.219 4.460 0.000 0.000 0.323 27 C C -1.354 173.688 174.990 0.087 0.000 1.240 27 C CA -0.771 58.320 59.018 0.122 0.000 1.497 27 C CB -1.274 26.498 27.740 0.053 0.000 2.171 27 C HN 0.586 nan 8.230 nan 0.000 0.465 28 W N 4.893 126.175 121.300 -0.030 0.000 2.388 28 W HA 0.322 4.982 4.660 -0.000 0.000 0.308 28 W C 0.113 176.582 176.519 -0.083 0.000 1.263 28 W CA -0.035 57.281 57.345 -0.049 0.000 1.286 28 W CB 0.384 29.815 29.460 -0.048 0.000 1.294 28 W HN 0.570 nan 8.180 nan 0.000 0.493 29 D N 4.576 125.012 120.400 0.059 0.000 2.428 29 D HA 0.198 4.838 4.640 0.000 0.000 0.221 29 D C 0.239 176.526 176.300 -0.021 0.000 1.123 29 D CA -0.073 53.927 54.000 0.001 0.000 0.869 29 D CB 0.722 41.507 40.800 -0.024 0.000 1.032 29 D HN 0.113 nan 8.370 nan 0.000 0.506 30 I N 1.789 122.304 120.570 -0.090 0.000 2.365 30 I HA 0.255 4.425 4.170 0.000 0.000 0.291 30 I C 0.961 177.021 176.117 -0.096 0.000 1.004 30 I CA -0.255 60.929 61.300 -0.192 0.000 1.311 30 I CB 1.123 38.785 38.000 -0.563 0.000 1.401 30 I HN 0.264 nan 8.210 nan 0.000 0.491 31 S N 2.637 118.337 115.700 0.000 0.000 2.752 31 S HA 0.332 4.802 4.470 0.000 0.000 0.284 31 S C 0.608 175.304 174.600 0.159 0.000 1.189 31 S CA -0.346 57.883 58.200 0.048 0.000 0.835 31 S CB 1.342 64.553 63.200 0.019 0.000 1.192 31 S HN 0.512 nan 8.310 nan 0.000 0.506 32 S N 1.535 117.311 115.700 0.127 0.000 2.399 32 S HA -0.109 4.361 4.470 0.000 0.000 0.231 32 S C 1.849 176.461 174.600 0.020 0.000 1.022 32 S CA 1.525 59.816 58.200 0.153 0.000 0.983 32 S CB -0.972 62.284 63.200 0.094 0.000 0.803 32 S HN 0.924 nan 8.310 nan 0.000 0.480 33 S N 1.010 116.700 115.700 -0.016 0.000 2.453 33 S HA 0.452 4.923 4.470 0.000 0.000 0.231 33 S C 1.195 175.700 174.600 -0.158 0.000 1.005 33 S CA 0.301 58.458 58.200 -0.073 0.000 0.949 33 S CB -0.354 62.827 63.200 -0.032 0.000 0.774 33 S HN 0.944 nan 8.310 nan 0.000 0.510 34 G N 0.133 108.850 108.800 -0.139 0.000 2.302 34 G HA2 0.222 4.182 3.960 0.000 0.000 0.264 34 G HA3 0.222 4.182 3.960 0.000 0.000 0.264 34 G C -1.342 173.603 174.900 0.075 0.000 1.335 34 G CA -0.524 44.483 45.100 -0.154 0.000 0.982 34 G HN 0.337 nan 8.290 nan 0.000 0.473 35 V N 1.663 121.671 119.914 0.156 0.000 2.644 35 V HA 0.678 4.798 4.120 0.000 0.000 0.295 35 V C 0.049 176.176 176.094 0.054 0.000 1.053 35 V CA -0.675 61.724 62.300 0.166 0.000 0.987 35 V CB 1.607 33.650 31.823 0.366 0.000 1.006 35 V HN 0.700 nan 8.190 nan 0.000 0.472 36 N N 3.060 121.755 118.700 -0.010 0.000 2.369 36 N HA 0.512 5.252 4.740 0.000 0.000 0.287 36 N C -1.846 173.554 175.510 -0.182 0.000 1.067 36 N CA -0.425 52.567 53.050 -0.096 0.000 0.888 36 N CB 2.703 41.153 38.487 -0.063 0.000 1.616 36 N HN 0.624 nan 8.380 nan 0.000 0.482 37 L N 2.185 123.247 121.223 -0.269 0.000 2.406 37 L HA 0.451 4.791 4.340 0.000 0.000 0.272 37 L C -1.081 175.647 176.870 -0.236 0.000 0.980 37 L CA -0.356 54.269 54.840 -0.359 0.000 0.831 37 L CB 1.837 43.489 42.059 -0.679 0.000 1.253 37 L HN 0.515 nan 8.230 nan 0.000 0.406 38 Q N 3.085 122.783 119.800 -0.170 0.000 2.365 38 Q HA 0.732 5.072 4.340 0.000 0.000 0.269 38 Q C -1.522 174.416 176.000 -0.102 0.000 1.061 38 Q CA -0.469 55.261 55.803 -0.121 0.000 0.816 38 Q CB 2.248 30.930 28.738 -0.095 0.000 1.325 38 Q HN 0.640 nan 8.270 nan 0.000 0.446 39 S N 3.206 118.861 115.700 -0.075 0.000 2.578 39 S HA 0.440 4.910 4.470 0.000 0.000 0.285 39 S C -1.180 173.418 174.600 -0.003 0.000 1.126 39 S CA -0.732 57.443 58.200 -0.043 0.000 0.878 39 S CB 0.877 64.055 63.200 -0.037 0.000 1.091 39 S HN 0.662 nan 8.310 nan 0.000 0.450 40 M N 3.329 122.934 119.600 0.008 0.000 2.368 40 M HA 0.480 4.960 4.480 0.000 0.000 0.311 40 M C 0.176 176.561 176.300 0.141 0.000 1.168 40 M CA -0.919 54.425 55.300 0.073 0.000 1.044 40 M CB 0.343 32.963 32.600 0.034 0.000 1.506 40 M HN 0.781 nan 8.290 nan 0.000 0.475 41 D N 0.597 121.116 120.400 0.199 0.000 2.377 41 D HA 0.067 4.707 4.640 0.000 0.000 0.245 41 D C 0.869 177.304 176.300 0.225 0.000 1.196 41 D CA 0.001 54.113 54.000 0.187 0.000 0.962 41 D CB 0.772 41.704 40.800 0.220 0.000 1.127 41 D HN 0.804 nan 8.370 nan 0.000 0.471 42 S N 0.207 115.993 115.700 0.144 0.000 2.392 42 S HA -0.277 4.193 4.470 0.000 0.000 0.232 42 S C 1.862 176.458 174.600 -0.007 0.000 1.041 42 S CA 1.769 60.017 58.200 0.081 0.000 1.026 42 S CB -0.916 62.310 63.200 0.043 0.000 0.845 42 S HN 0.640 nan 8.310 nan 0.000 0.465 43 S N -0.115 115.638 115.700 0.089 0.000 2.562 43 S HA 0.039 4.509 4.470 0.000 0.000 0.221 43 S C 0.530 175.168 174.600 0.062 0.000 0.975 43 S CA 0.483 58.709 58.200 0.043 0.000 0.918 43 S CB -0.758 62.551 63.200 0.182 0.000 0.772 43 S HN 0.600 nan 8.310 nan 0.000 0.531 44 H N -1.145 117.972 119.070 0.077 0.000 3.179 44 H HA -0.117 4.439 4.556 -0.000 0.000 0.250 44 H C 1.058 176.402 175.328 0.026 0.000 1.142 44 H CA 0.529 56.607 56.048 0.050 0.000 1.165 44 H CB -2.360 27.424 29.762 0.037 0.000 1.253 44 H HN 0.377 nan 8.280 nan 0.000 0.325 45 V N -0.206 119.766 119.914 0.098 0.000 2.548 45 V HA -0.077 4.043 4.120 0.000 0.000 0.249 45 V C 1.384 177.470 176.094 -0.012 0.000 1.055 45 V CA 1.686 63.947 62.300 -0.065 0.000 1.065 45 V CB -0.021 31.548 31.823 -0.422 0.000 0.681 45 V HN 0.650 nan 8.190 nan 0.000 0.462 46 S N -0.829 114.932 115.700 0.101 0.000 2.599 46 S HA 0.752 5.222 4.470 0.000 0.000 0.287 46 S C -1.141 173.600 174.600 0.236 0.000 1.105 46 S CA -0.660 57.692 58.200 0.253 0.000 0.899 46 S CB 2.595 66.103 63.200 0.512 0.000 1.100 46 S HN 0.180 nan 8.310 nan 0.000 0.482 47 L N 1.912 123.276 121.223 0.236 0.000 2.464 47 L HA 0.822 5.162 4.340 0.000 0.000 0.266 47 L C -1.416 175.537 176.870 0.138 0.000 0.965 47 L CA -0.805 54.126 54.840 0.152 0.000 0.833 47 L CB 1.908 44.007 42.059 0.067 0.000 1.296 47 L HN 0.772 nan 8.230 nan 0.000 0.405 48 V N 4.536 124.480 119.914 0.049 0.000 2.532 48 V HA 0.545 4.665 4.120 0.000 0.000 0.295 48 V C -0.882 175.146 176.094 -0.109 0.000 1.041 48 V CA -0.121 62.119 62.300 -0.100 0.000 0.926 48 V CB 1.740 33.472 31.823 -0.153 0.000 0.992 48 V HN 0.867 nan 8.190 nan 0.000 0.457 49 Q N 5.006 124.717 119.800 -0.148 0.000 2.294 49 Q HA 0.361 4.701 4.340 0.000 0.000 0.264 49 Q C -1.820 174.105 176.000 -0.124 0.000 0.992 49 Q CA -0.650 55.105 55.803 -0.080 0.000 0.747 49 Q CB 1.837 30.630 28.738 0.091 0.000 1.262 49 Q HN 0.755 nan 8.270 nan 0.000 0.452 50 L N 3.095 124.200 121.223 -0.196 0.000 2.289 50 L HA 0.568 4.908 4.340 0.000 0.000 0.285 50 L C -0.884 175.843 176.870 -0.239 0.000 1.049 50 L CA 0.408 55.109 54.840 -0.232 0.000 0.804 50 L CB 1.827 43.694 42.059 -0.320 0.000 1.195 50 L HN 0.449 nan 8.230 nan 0.000 0.428 51 T N 6.695 121.039 114.554 -0.349 0.000 2.890 51 T HA 0.536 4.886 4.350 0.000 0.000 0.295 51 T C -0.650 173.904 174.700 -0.244 0.000 0.993 51 T CA -0.248 61.629 62.100 -0.373 0.000 0.979 51 T CB 0.556 68.990 68.868 -0.724 0.000 0.967 51 T HN 0.428 nan 8.240 nan 0.000 0.441 52 L N 3.665 124.857 121.223 -0.051 0.000 2.316 52 L HA 0.553 4.893 4.340 0.000 0.000 0.280 52 L C 0.523 177.491 176.870 0.163 0.000 1.006 52 L CA -0.850 54.038 54.840 0.080 0.000 0.836 52 L CB 1.469 43.694 42.059 0.277 0.000 1.221 52 L HN 0.316 nan 8.230 nan 0.000 0.418 53 R N 0.747 121.289 120.500 0.070 0.000 2.441 53 R HA 0.136 4.476 4.340 0.000 0.000 0.284 53 R C 1.383 177.740 176.300 0.096 0.000 1.070 53 R CA 0.081 56.197 56.100 0.028 0.000 1.047 53 R CB 1.514 31.808 30.300 -0.010 0.000 1.016 53 R HN 0.814 nan 8.270 nan 0.000 0.477 54 S N 1.955 117.567 115.700 -0.146 0.000 2.383 54 S HA -0.211 4.259 4.470 0.000 0.000 0.229 54 S C 1.168 175.758 174.600 -0.016 0.000 1.030 54 S CA 1.394 59.328 58.200 -0.442 0.000 1.002 54 S CB -0.172 62.441 63.200 -0.979 0.000 0.829 54 S HN 0.663 nan 8.310 nan 0.000 0.467 55 E N 1.545 121.739 120.200 -0.009 0.000 2.393 55 E HA 0.014 4.364 4.350 0.000 0.000 0.201 55 E C 1.897 178.543 176.600 0.076 0.000 1.025 55 E CA 0.955 57.379 56.400 0.039 0.000 0.856 55 E CB -0.682 29.026 29.700 0.013 0.000 0.771 55 E HN 0.756 nan 8.360 nan 0.000 0.526 56 G N -0.517 108.344 108.800 0.100 0.000 2.719 56 G HA2 0.025 3.985 3.960 0.000 0.000 0.211 56 G HA3 0.025 3.985 3.960 0.000 0.000 0.211 56 G C 0.023 174.876 174.900 -0.079 0.000 1.140 56 G CA -0.436 44.648 45.100 -0.027 0.000 0.790 56 G HN 0.030 nan 8.290 nan 0.000 0.529 57 F N 1.631 121.618 119.950 0.061 0.000 2.443 57 F HA 0.250 4.777 4.527 0.000 0.000 0.353 57 F C 1.364 177.217 175.800 0.089 0.000 1.101 57 F CA -0.756 57.312 58.000 0.113 0.000 1.226 57 F CB 0.946 40.088 39.000 0.235 0.000 1.140 57 F HN -0.011 nan 8.300 nan 0.000 0.557 58 D N 0.930 121.454 120.400 0.206 0.000 2.158 58 D HA -0.128 4.512 4.640 0.000 0.000 0.197 58 D C 0.286 176.685 176.300 0.164 0.000 0.995 58 D CA 1.518 55.607 54.000 0.148 0.000 0.846 58 D CB 0.263 41.124 40.800 0.101 0.000 0.941 58 D HN 0.403 nan 8.370 nan 0.000 0.456 59 T N -0.842 113.843 114.554 0.219 0.000 2.971 59 T HA 0.351 4.701 4.350 0.000 0.000 0.304 59 T C -1.477 173.329 174.700 0.177 0.000 1.038 59 T CA -0.550 61.640 62.100 0.150 0.000 1.007 59 T CB 2.120 71.025 68.868 0.063 0.000 1.055 59 T HN -0.093 nan 8.240 nan 0.000 0.451 60 Y N 2.193 122.497 120.300 0.006 0.000 2.470 60 Y HA 0.710 5.260 4.550 -0.000 0.000 0.341 60 Y C -0.630 175.244 175.900 -0.043 0.000 1.021 60 Y CA -0.914 57.148 58.100 -0.063 0.000 1.025 60 Y CB 1.489 39.932 38.460 -0.028 0.000 1.266 60 Y HN 0.604 nan 8.280 nan 0.000 0.448 61 R N 4.633 124.856 120.500 -0.462 0.000 2.522 61 R HA 0.645 4.985 4.340 0.000 0.000 0.273 61 R C -2.356 173.820 176.300 -0.207 0.000 1.133 61 R CA -0.454 55.530 56.100 -0.193 0.000 0.969 61 R CB 1.294 31.488 30.300 -0.176 0.000 1.235 61 R HN 0.807 nan 8.270 nan 0.000 0.433 62 C N 5.329 124.632 119.300 0.005 0.000 3.171 62 C HA 0.300 4.760 4.460 0.000 0.000 0.336 62 C C 0.438 175.468 174.990 0.066 0.000 1.035 62 C CA -0.647 58.417 59.018 0.076 0.000 1.361 62 C CB 0.467 28.304 27.740 0.162 0.000 1.804 62 C HN 0.952 nan 8.230 nan 0.000 0.535 63 D N 1.766 122.191 120.400 0.041 0.000 2.144 63 D HA -0.000 4.640 4.640 0.000 0.000 0.200 63 D C 0.890 177.207 176.300 0.028 0.000 0.978 63 D CA 1.191 55.209 54.000 0.029 0.000 0.833 63 D CB 0.262 41.072 40.800 0.016 0.000 0.961 63 D HN 0.592 nan 8.370 nan 0.000 0.470 64 R N 0.338 120.854 120.500 0.026 0.000 2.548 64 R HA 0.215 4.555 4.340 0.000 0.000 0.280 64 R C -0.972 175.329 176.300 0.002 0.000 1.061 64 R CA -0.551 55.558 56.100 0.014 0.000 0.915 64 R CB 1.648 31.953 30.300 0.009 0.000 1.210 64 R HN -0.032 nan 8.270 nan 0.000 0.442 65 N N 2.859 121.558 118.700 -0.001 0.000 2.217 65 N HA -0.078 4.662 4.740 0.000 0.000 0.268 65 N C -0.639 174.852 175.510 -0.032 0.000 1.290 65 N CA 0.674 53.713 53.050 -0.018 0.000 0.831 65 N CB 0.602 39.083 38.487 -0.010 0.000 1.057 65 N HN 0.209 nan 8.380 nan 0.000 0.481 66 L N 1.266 122.451 121.223 -0.063 0.000 2.333 66 L HA 0.729 5.069 4.340 0.000 0.000 0.263 66 L C -0.953 175.882 176.870 -0.058 0.000 1.014 66 L CA -0.789 54.006 54.840 -0.074 0.000 0.820 66 L CB 1.907 43.878 42.059 -0.146 0.000 1.352 66 L HN 0.574 nan 8.230 nan 0.000 0.421 67 A N 4.020 126.822 122.820 -0.029 0.000 2.872 67 A HA 0.524 4.844 4.320 0.000 0.000 0.305 67 A C -0.860 176.741 177.584 0.028 0.000 1.171 67 A CA -0.491 51.549 52.037 0.005 0.000 0.782 67 A CB 0.593 19.597 19.000 0.007 0.000 1.329 67 A HN 0.624 nan 8.150 nan 0.000 0.432 68 M N 1.613 121.244 119.600 0.051 0.000 2.233 68 M HA 0.459 4.939 4.480 0.000 0.000 0.355 68 M C 0.741 177.110 176.300 0.115 0.000 1.191 68 M CA -0.159 55.169 55.300 0.047 0.000 1.101 68 M CB 1.605 34.198 32.600 -0.013 0.000 1.592 68 M HN 0.639 nan 8.290 nan 0.000 0.461 69 G N 2.634 111.483 108.800 0.081 0.000 2.356 69 G HA2 0.520 4.480 3.960 0.000 0.000 0.312 69 G HA3 0.520 4.480 3.960 0.000 0.000 0.312 69 G C -0.655 174.303 174.900 0.097 0.000 1.096 69 G CA -0.396 44.769 45.100 0.109 0.000 0.950 69 G HN 0.539 nan 8.290 nan 0.000 0.428 70 V N 3.366 123.376 119.914 0.161 0.000 2.472 70 V HA 0.234 4.354 4.120 0.000 0.000 0.290 70 V C 0.218 176.387 176.094 0.125 0.000 1.037 70 V CA -1.306 61.055 62.300 0.101 0.000 0.908 70 V CB 1.702 33.577 31.823 0.085 0.000 0.985 70 V HN 0.733 nan 8.190 nan 0.000 0.454 71 N N 3.795 122.542 118.700 0.077 0.000 2.416 71 N HA 0.161 4.901 4.740 0.000 0.000 0.265 71 N C 0.649 176.213 175.510 0.090 0.000 1.195 71 N CA 0.164 53.260 53.050 0.076 0.000 0.943 71 N CB 0.962 39.478 38.487 0.049 0.000 1.115 71 N HN 0.651 nan 8.380 nan 0.000 0.481 72 L N 2.353 123.646 121.223 0.116 0.000 2.418 72 L HA -0.038 4.302 4.340 0.000 0.000 0.218 72 L C 1.816 178.742 176.870 0.093 0.000 1.125 72 L CA 0.633 55.557 54.840 0.141 0.000 0.835 72 L CB -0.194 41.961 42.059 0.160 0.000 0.953 72 L HN 0.482 nan 8.230 nan 0.000 0.454 73 T N -1.112 113.482 114.554 0.067 0.000 2.770 73 T HA -0.115 4.235 4.350 0.000 0.000 0.263 73 T C 2.161 176.885 174.700 0.039 0.000 1.039 73 T CA 1.515 63.643 62.100 0.048 0.000 1.142 73 T CB -0.079 68.812 68.868 0.038 0.000 0.868 73 T HN 0.241 nan 8.240 nan 0.000 0.435 74 S N 1.586 117.308 115.700 0.037 0.000 2.359 74 S HA -0.112 4.358 4.470 0.000 0.000 0.224 74 S C 2.075 176.685 174.600 0.016 0.000 1.035 74 S CA 1.423 59.638 58.200 0.024 0.000 1.018 74 S CB -0.498 62.716 63.200 0.022 0.000 0.876 74 S HN 0.411 nan 8.310 nan 0.000 0.448 75 M N 1.417 121.033 119.600 0.026 0.000 2.082 75 M HA -0.169 4.311 4.480 0.000 0.000 0.258 75 M C 2.325 178.644 176.300 0.032 0.000 1.069 75 M CA 1.826 57.139 55.300 0.021 0.000 1.102 75 M CB -0.370 32.246 32.600 0.028 0.000 1.336 75 M HN 0.330 nan 8.290 nan 0.000 0.404 76 S N 0.112 115.840 115.700 0.047 0.000 2.359 76 S HA -0.226 4.244 4.470 0.000 0.000 0.223 76 S C 1.778 176.382 174.600 0.006 0.000 1.039 76 S CA 2.024 60.247 58.200 0.038 0.000 1.042 76 S CB -0.245 62.982 63.200 0.045 0.000 0.915 76 S HN 0.560 nan 8.310 nan 0.000 0.439 77 K N 0.215 120.615 120.400 -0.001 0.000 2.032 77 K HA -0.055 4.265 4.320 0.000 0.000 0.209 77 K C 2.074 178.635 176.600 -0.065 0.000 1.048 77 K CA 1.722 57.996 56.287 -0.021 0.000 0.927 77 K CB -0.383 32.110 32.500 -0.011 0.000 0.712 77 K HN 0.393 nan 8.250 nan 0.000 0.441 78 I N 1.168 121.688 120.570 -0.083 0.000 2.208 78 I HA -0.294 3.876 4.170 0.000 0.000 0.245 78 I C 2.058 178.130 176.117 -0.075 0.000 1.097 78 I CA 1.246 62.433 61.300 -0.189 0.000 1.363 78 I CB -0.088 37.833 38.000 -0.132 0.000 1.051 78 I HN 0.146 nan 8.210 nan 0.000 0.413 79 L N 0.119 121.349 121.223 0.012 0.000 2.362 79 L HA -0.172 4.168 4.340 0.000 0.000 0.219 79 L C 2.055 178.832 176.870 -0.154 0.000 1.134 79 L CA 0.992 55.820 54.840 -0.020 0.000 0.807 79 L CB -0.433 41.630 42.059 0.007 0.000 0.927 79 L HN 0.200 nan 8.230 nan 0.000 0.447 80 K N -1.001 119.338 120.400 -0.102 0.000 2.525 80 K HA -0.011 4.309 4.320 0.000 0.000 0.192 80 K C 1.476 178.010 176.600 -0.110 0.000 1.029 80 K CA 0.285 56.515 56.287 -0.095 0.000 1.029 80 K CB 0.039 32.508 32.500 -0.052 0.000 0.814 80 K HN 0.372 nan 8.250 nan 0.000 0.503 81 C N 0.674 119.889 119.300 -0.142 0.000 2.906 81 C HA 0.304 4.764 4.460 0.000 0.000 0.274 81 C C 1.091 176.019 174.990 -0.103 0.000 1.257 81 C CA -0.767 58.214 59.018 -0.062 0.000 1.695 81 C CB -0.539 27.143 27.740 -0.096 0.000 1.958 81 C HN 0.315 nan 8.230 nan 0.000 0.619 82 A N 0.826 123.326 122.820 -0.532 0.000 2.327 82 A HA 0.596 4.916 4.320 0.000 0.000 0.283 82 A C 0.754 178.152 177.584 -0.310 0.000 1.127 82 A CA 0.287 51.889 52.037 -0.726 0.000 0.810 82 A CB 0.088 18.310 19.000 -1.298 0.000 1.066 82 A HN 0.462 nan 8.150 nan 0.000 0.492 83 G N 0.267 108.956 108.800 -0.184 0.000 2.684 83 G HA2 0.219 4.179 3.960 0.000 0.000 0.255 83 G HA3 0.219 4.179 3.960 0.000 0.000 0.255 83 G C 0.558 175.388 174.900 -0.116 0.000 1.219 83 G CA -0.380 44.656 45.100 -0.108 0.000 0.901 83 G HN 0.763 nan 8.290 nan 0.000 0.548 84 N N -0.501 118.156 118.700 -0.073 0.000 2.333 84 N HA -0.068 4.672 4.740 0.000 0.000 0.178 84 N C 1.791 177.273 175.510 -0.045 0.000 1.018 84 N CA 0.749 53.762 53.050 -0.060 0.000 0.882 84 N CB 0.279 38.742 38.487 -0.040 0.000 0.984 84 N HN 0.588 nan 8.380 nan 0.000 0.434 85 E N 0.718 120.898 120.200 -0.034 0.000 2.481 85 E HA 0.017 4.367 4.350 0.000 0.000 0.195 85 E C -0.498 176.093 176.600 -0.015 0.000 1.047 85 E CA -0.012 56.377 56.400 -0.019 0.000 0.867 85 E CB 0.118 29.812 29.700 -0.010 0.000 0.858 85 E HN 0.183 nan 8.360 nan 0.000 0.513 86 D N -0.202 120.180 120.400 -0.031 0.000 2.449 86 D HA 0.032 4.672 4.640 0.000 0.000 0.236 86 D C -0.268 176.036 176.300 0.007 0.000 1.149 86 D CA 0.332 54.322 54.000 -0.016 0.000 0.878 86 D CB 0.588 41.346 40.800 -0.070 0.000 1.198 86 D HN 0.005 nan 8.370 nan 0.000 0.446 87 I N 2.296 122.897 120.570 0.050 0.000 2.365 87 I HA 0.272 4.442 4.170 0.000 0.000 0.291 87 I C -0.012 176.187 176.117 0.135 0.000 1.004 87 I CA -0.203 61.140 61.300 0.072 0.000 1.311 87 I CB 0.852 38.894 38.000 0.069 0.000 1.401 87 I HN 0.135 nan 8.210 nan 0.000 0.491 88 I N 5.271 125.929 120.570 0.146 0.000 2.465 88 I HA 0.390 4.560 4.170 0.000 0.000 0.291 88 I C -0.627 175.597 176.117 0.179 0.000 1.014 88 I CA -0.391 61.056 61.300 0.245 0.000 1.093 88 I CB 2.018 40.163 38.000 0.243 0.000 1.267 88 I HN 0.448 nan 8.210 nan 0.000 0.431 89 T N 6.696 121.336 114.554 0.144 0.000 2.824 89 T HA 0.563 4.913 4.350 0.000 0.000 0.282 89 T C -0.370 174.316 174.700 -0.024 0.000 0.993 89 T CA -0.544 61.577 62.100 0.034 0.000 0.967 89 T CB 1.396 70.258 68.868 -0.009 0.000 0.960 89 T HN 0.278 nan 8.240 nan 0.000 0.441 90 L N 3.516 124.677 121.223 -0.103 0.000 2.294 90 L HA 0.581 4.921 4.340 0.000 0.000 0.283 90 L C 0.261 176.896 176.870 -0.391 0.000 1.015 90 L CA -0.673 54.069 54.840 -0.163 0.000 0.831 90 L CB 1.183 43.203 42.059 -0.065 0.000 1.217 90 L HN 0.386 nan 8.230 nan 0.000 0.420 91 R N 3.128 123.472 120.500 -0.259 0.000 2.621 91 R HA 0.886 5.226 4.340 0.000 0.000 0.292 91 R C -1.544 174.691 176.300 -0.109 0.000 0.969 91 R CA -0.387 55.548 56.100 -0.274 0.000 0.887 91 R CB 2.360 32.539 30.300 -0.202 0.000 1.180 91 R HN 0.703 nan 8.270 nan 0.000 0.450 92 A N 3.434 126.234 122.820 -0.033 0.000 2.547 92 A HA 0.363 4.683 4.320 0.000 0.000 0.297 92 A C -1.117 176.499 177.584 0.052 0.000 1.056 92 A CA -0.862 51.205 52.037 0.051 0.000 0.688 92 A CB 1.491 20.567 19.000 0.128 0.000 1.282 92 A HN 0.713 nan 8.150 nan 0.000 0.400 93 E N 0.885 121.096 120.200 0.019 0.000 2.390 93 E HA 0.081 4.431 4.350 0.000 0.000 0.261 93 E C -0.552 176.062 176.600 0.024 0.000 1.076 93 E CA -0.357 56.051 56.400 0.013 0.000 0.905 93 E CB 0.634 30.332 29.700 -0.002 0.000 0.984 93 E HN 0.544 nan 8.360 nan 0.000 0.427 94 D N 1.022 121.433 120.400 0.018 0.000 2.422 94 D HA -0.120 4.520 4.640 0.000 0.000 0.245 94 D C -0.357 175.946 176.300 0.004 0.000 1.102 94 D CA 0.820 54.827 54.000 0.012 0.000 0.981 94 D CB -0.767 40.038 40.800 0.008 0.000 0.877 94 D HN 0.367 nan 8.370 nan 0.000 0.522 95 N N -1.375 117.327 118.700 0.004 0.000 2.732 95 N HA 0.478 5.218 4.740 0.000 0.000 0.247 95 N C 0.200 175.710 175.510 0.000 0.000 1.305 95 N CA -0.222 52.828 53.050 0.001 0.000 0.762 95 N CB 1.033 39.519 38.487 -0.001 0.000 1.361 95 N HN -0.085 nan 8.380 nan 0.000 0.545 96 A N 1.612 124.432 122.820 -0.000 0.000 5.122 96 A HA -0.349 3.971 4.320 0.000 0.000 0.975 96 A C 1.064 178.646 177.584 -0.002 0.000 1.456 96 A CA 2.080 54.117 52.037 -0.001 0.000 3.275 96 A CB -1.330 17.671 19.000 0.002 0.000 1.697 96 A HN 0.847 nan 8.150 nan 0.000 1.014 97 D N -3.615 116.783 120.400 -0.002 0.000 4.059 97 D HA -0.134 4.506 4.640 0.000 0.000 0.203 97 D C 0.495 176.790 176.300 -0.008 0.000 1.123 97 D CA 2.554 56.552 54.000 -0.004 0.000 2.357 97 D CB -1.040 39.756 40.800 -0.006 0.000 1.180 97 D HN 1.218 nan 8.370 nan 0.000 0.422 98 T N -0.913 113.634 114.554 -0.012 0.000 2.923 98 T HA 0.642 4.992 4.350 0.000 0.000 0.311 98 T C -1.775 172.910 174.700 -0.024 0.000 1.183 98 T CA -0.487 61.602 62.100 -0.018 0.000 1.020 98 T CB 1.347 70.203 68.868 -0.019 0.000 1.165 98 T HN 0.248 nan 8.240 nan 0.000 0.482 99 L N 3.164 124.366 121.223 -0.034 0.000 2.410 99 L HA 0.933 5.273 4.340 0.000 0.000 0.270 99 L C -0.881 175.956 176.870 -0.055 0.000 0.983 99 L CA -0.379 54.434 54.840 -0.045 0.000 0.822 99 L CB 1.573 43.589 42.059 -0.073 0.000 1.285 99 L HN 0.727 nan 8.230 nan 0.000 0.409 100 A N 5.443 128.223 122.820 -0.067 0.000 2.304 100 A HA 0.817 5.137 4.320 0.000 0.000 0.323 100 A C -1.430 176.088 177.584 -0.110 0.000 1.195 100 A CA -0.423 51.561 52.037 -0.089 0.000 0.826 100 A CB 0.625 19.568 19.000 -0.095 0.000 1.184 100 A HN 0.620 nan 8.150 nan 0.000 0.496 101 L N 2.702 123.839 121.223 -0.143 0.000 2.356 101 L HA 0.606 4.946 4.340 0.000 0.000 0.277 101 L C -0.597 176.046 176.870 -0.379 0.000 0.996 101 L CA -0.543 54.172 54.840 -0.208 0.000 0.822 101 L CB 1.932 43.867 42.059 -0.206 0.000 1.256 101 L HN 0.383 nan 8.230 nan 0.000 0.413 102 V N 2.565 122.328 119.914 -0.252 0.000 2.448 102 V HA 0.499 4.619 4.120 0.000 0.000 0.295 102 V C -0.803 175.325 176.094 0.058 0.000 1.025 102 V CA -0.450 61.730 62.300 -0.199 0.000 0.859 102 V CB 1.383 33.155 31.823 -0.085 0.000 0.988 102 V HN 0.362 nan 8.190 nan 0.000 0.431 103 F N 2.512 122.511 119.950 0.082 0.000 2.375 103 F HA 0.580 5.107 4.527 0.000 0.000 0.361 103 F C 0.543 176.371 175.800 0.048 0.000 1.117 103 F CA -1.494 56.552 58.000 0.077 0.000 1.037 103 F CB 1.011 40.089 39.000 0.130 0.000 1.192 103 F HN 0.513 nan 8.300 nan 0.000 0.452 104 E N 1.656 121.981 120.200 0.209 0.000 2.171 104 E HA 0.712 5.062 4.350 0.000 0.000 0.271 104 E C -0.787 175.865 176.600 0.086 0.000 0.916 104 E CA -1.076 55.393 56.400 0.114 0.000 0.774 104 E CB 2.267 32.011 29.700 0.074 0.000 1.128 104 E HN 0.586 nan 8.360 nan 0.000 0.403 105 A N 4.030 126.889 122.820 0.065 0.000 2.289 105 A HA 0.358 4.678 4.320 0.000 0.000 0.298 105 A C -1.791 175.812 177.584 0.032 0.000 1.208 105 A CA -1.375 50.688 52.037 0.044 0.000 0.845 105 A CB 0.243 19.268 19.000 0.041 0.000 1.125 105 A HN 0.430 nan 8.150 nan 0.000 0.517 106 P HA -0.036 nan 4.420 nan 0.000 0.229 106 P C 0.524 177.834 177.300 0.016 0.000 1.160 106 P CA 1.039 64.151 63.100 0.020 0.000 0.777 106 P CB 0.409 32.118 31.700 0.016 0.000 0.814 107 N N -1.119 117.591 118.700 0.015 0.000 2.510 107 N HA 0.041 4.781 4.740 0.000 0.000 0.186 107 N C 0.798 176.315 175.510 0.013 0.000 1.051 107 N CA 0.514 53.571 53.050 0.012 0.000 0.877 107 N CB 0.101 38.594 38.487 0.010 0.000 1.183 107 N HN 0.327 nan 8.380 nan 0.000 0.443 108 Q N 0.058 119.867 119.800 0.016 0.000 2.195 108 Q HA 0.453 4.793 4.340 0.000 0.000 0.250 108 Q C -0.728 175.282 176.000 0.017 0.000 0.988 108 Q CA -0.627 55.186 55.803 0.016 0.000 0.911 108 Q CB 0.887 29.635 28.738 0.017 0.000 1.258 108 Q HN -0.225 nan 8.270 nan 0.000 0.475 109 E N 1.178 121.386 120.200 0.014 0.000 2.148 109 E HA 0.128 4.478 4.350 0.000 0.000 0.308 109 E C -1.301 175.307 176.600 0.014 0.000 1.278 109 E CA 0.144 56.551 56.400 0.012 0.000 1.368 109 E CB -0.162 29.543 29.700 0.007 0.000 1.229 109 E HN 0.295 nan 8.360 nan 0.000 0.494 110 K N 0.839 121.252 120.400 0.022 0.000 2.565 110 K HA 0.424 4.744 4.320 0.000 0.000 0.249 110 K C -1.528 175.095 176.600 0.039 0.000 0.958 110 K CA -0.660 55.644 56.287 0.029 0.000 0.806 110 K CB 1.304 33.827 32.500 0.038 0.000 1.194 110 K HN 0.009 nan 8.250 nan 0.000 0.434 111 V N 2.428 122.358 119.914 0.026 0.000 2.588 111 V HA 0.423 4.543 4.120 0.000 0.000 0.304 111 V C -0.652 175.444 176.094 0.002 0.000 1.042 111 V CA -0.711 61.606 62.300 0.029 0.000 0.877 111 V CB 2.082 33.906 31.823 0.002 0.000 0.996 111 V HN 0.788 nan 8.190 nan 0.000 0.425 112 S N 2.934 118.652 115.700 0.030 0.000 2.482 112 S HA 0.559 5.029 4.470 0.000 0.000 0.303 112 S C -1.058 173.391 174.600 -0.251 0.000 1.091 112 S CA -0.698 57.449 58.200 -0.088 0.000 1.057 112 S CB 1.304 64.615 63.200 0.186 0.000 1.031 112 S HN 0.758 nan 8.310 nan 0.000 0.485 113 D N 1.990 122.114 120.400 -0.459 0.000 2.542 113 D HA 0.304 4.944 4.640 0.000 0.000 0.252 113 D C -1.423 174.546 176.300 -0.552 0.000 1.222 113 D CA -0.092 53.673 54.000 -0.390 0.000 0.895 113 D CB 1.240 41.890 40.800 -0.250 0.000 1.207 113 D HN 0.410 nan 8.370 nan 0.000 0.558 114 Y N 0.863 120.977 120.300 -0.310 0.000 2.446 114 Y HA 0.325 4.875 4.550 -0.000 0.000 0.338 114 Y C 0.387 176.178 175.900 -0.181 0.000 1.055 114 Y CA -0.864 57.097 58.100 -0.231 0.000 1.101 114 Y CB 2.077 40.372 38.460 -0.276 0.000 1.221 114 Y HN 0.244 nan 8.280 nan 0.000 0.460 115 E N 3.802 124.026 120.200 0.041 0.000 2.244 115 E HA 0.446 4.796 4.350 0.000 0.000 0.260 115 E C -1.681 174.927 176.600 0.012 0.000 0.884 115 E CA -0.688 55.708 56.400 -0.007 0.000 0.777 115 E CB 1.193 30.873 29.700 -0.034 0.000 1.197 115 E HN 0.701 nan 8.360 nan 0.000 0.416 116 M N 4.183 123.779 119.600 -0.005 0.000 2.311 116 M HA 0.457 4.937 4.480 0.000 0.000 0.325 116 M C -1.334 174.959 176.300 -0.012 0.000 1.061 116 M CA -0.727 54.570 55.300 -0.005 0.000 0.957 116 M CB 1.191 33.779 32.600 -0.020 0.000 1.646 116 M HN 0.376 nan 8.290 nan 0.000 0.434 117 K N 4.466 124.864 120.400 -0.003 0.000 2.218 117 K HA 0.483 4.803 4.320 0.000 0.000 0.276 117 K C -1.151 175.447 176.600 -0.004 0.000 1.022 117 K CA -0.171 56.114 56.287 -0.003 0.000 0.946 117 K CB 0.871 33.373 32.500 0.003 0.000 1.000 117 K HN 0.650 nan 8.250 nan 0.000 0.468 118 L N 4.917 126.138 121.223 -0.005 0.000 2.287 118 L HA 0.392 4.732 4.340 0.000 0.000 0.287 118 L C 0.173 177.050 176.870 0.011 0.000 1.022 118 L CA -0.844 53.995 54.840 -0.002 0.000 0.814 118 L CB 1.127 43.180 42.059 -0.010 0.000 1.217 118 L HN 0.659 nan 8.230 nan 0.000 0.420 119 M N 0.558 120.170 119.600 0.021 0.000 2.163 119 M HA 0.363 4.843 4.480 0.000 0.000 0.305 119 M C -0.561 175.757 176.300 0.029 0.000 1.166 119 M CA -0.096 55.220 55.300 0.026 0.000 1.132 119 M CB 0.746 33.365 32.600 0.033 0.000 1.413 119 M HN 0.356 nan 8.290 nan 0.000 0.478 120 D N 1.754 122.170 120.400 0.027 0.000 2.256 120 D HA 0.575 5.215 4.640 0.000 0.000 0.240 120 D C -1.488 174.829 176.300 0.029 0.000 1.062 120 D CA -0.201 53.814 54.000 0.025 0.000 0.832 120 D CB 1.662 42.473 40.800 0.019 0.000 1.135 120 D HN 0.530 nan 8.370 nan 0.000 0.484 121 L N 2.839 124.081 121.223 0.031 0.000 2.436 121 L HA 0.164 4.504 4.340 0.000 0.000 0.268 121 L C 0.517 177.403 176.870 0.026 0.000 0.974 121 L CA -0.715 54.145 54.840 0.033 0.000 0.826 121 L CB 2.385 44.471 42.059 0.044 0.000 1.291 121 L HN 0.346 nan 8.230 nan 0.000 0.406 122 D N 1.913 122.328 120.400 0.024 0.000 2.165 122 D HA -0.033 4.607 4.640 0.000 0.000 0.213 122 D C 0.707 177.014 176.300 0.011 0.000 0.983 122 D CA 0.922 54.933 54.000 0.017 0.000 0.881 122 D CB -0.303 40.507 40.800 0.017 0.000 1.028 122 D HN 0.278 nan 8.370 nan 0.000 0.457 123 V N -0.212 119.709 119.914 0.012 0.000 3.796 123 V HA -0.178 3.942 4.120 0.000 0.000 0.495 123 V C -0.963 175.123 176.094 -0.014 0.000 0.682 123 V CA 0.016 62.315 62.300 -0.002 0.000 1.997 123 V CB -2.012 29.810 31.823 -0.003 0.000 2.406 123 V HN 0.493 nan 8.190 nan 0.000 0.506 124 E N 3.906 124.092 120.200 -0.023 0.000 2.313 124 E HA 0.521 4.871 4.350 0.000 0.000 0.276 124 E C -0.015 176.556 176.600 -0.048 0.000 1.031 124 E CA -0.029 56.352 56.400 -0.032 0.000 0.857 124 E CB 0.931 30.613 29.700 -0.031 0.000 1.040 124 E HN 1.122 nan 8.360 nan 0.000 0.408 125 Q N 3.564 123.337 119.800 -0.046 0.000 2.294 125 Q HA 0.294 4.634 4.340 0.000 0.000 0.257 125 Q C -0.960 175.001 176.000 -0.066 0.000 0.955 125 Q CA -0.408 55.361 55.803 -0.057 0.000 0.936 125 Q CB 0.534 29.242 28.738 -0.049 0.000 1.188 125 Q HN 0.663 nan 8.270 nan 0.000 0.420 126 L N 2.689 123.862 121.223 -0.084 0.000 2.453 126 L HA 0.589 4.929 4.340 0.000 0.000 0.261 126 L C 0.714 177.527 176.870 -0.094 0.000 1.179 126 L CA -0.543 54.242 54.840 -0.092 0.000 0.813 126 L CB 0.706 42.694 42.059 -0.117 0.000 1.110 126 L HN 0.825 nan 8.230 nan 0.000 0.466 127 G N 1.924 110.671 108.800 -0.088 0.000 2.470 127 G HA2 0.573 4.533 3.960 0.000 0.000 0.320 127 G HA3 0.573 4.533 3.960 0.000 0.000 0.320 127 G C -0.530 174.304 174.900 -0.110 0.000 1.245 127 G CA -0.562 44.487 45.100 -0.086 0.000 0.935 127 G HN 0.328 nan 8.290 nan 0.000 0.476 128 I N 3.342 123.834 120.570 -0.131 0.000 2.337 128 I HA 0.233 4.403 4.170 0.000 0.000 0.291 128 I C -1.579 174.490 176.117 -0.080 0.000 1.046 128 I CA -1.839 59.368 61.300 -0.155 0.000 1.324 128 I CB 0.544 38.403 38.000 -0.235 0.000 1.409 128 I HN 0.282 nan 8.210 nan 0.000 0.494 129 P HA 0.256 nan 4.420 nan 0.000 0.273 129 P C -0.325 176.954 177.300 -0.035 0.000 1.250 129 P CA -0.382 62.690 63.100 -0.046 0.000 0.793 129 P CB 0.962 32.635 31.700 -0.046 0.000 1.011 130 E N 0.356 120.534 120.200 -0.037 0.000 2.301 130 E HA 0.323 4.673 4.350 0.000 0.000 0.275 130 E C -0.763 175.788 176.600 -0.080 0.000 1.030 130 E CA -0.142 56.233 56.400 -0.040 0.000 0.852 130 E CB 0.467 30.148 29.700 -0.032 0.000 1.060 130 E HN 0.489 nan 8.360 nan 0.000 0.401 131 Q N 1.508 121.234 119.800 -0.123 0.000 2.599 131 Q HA 0.232 4.572 4.340 0.000 0.000 0.248 131 Q C -1.241 174.535 176.000 -0.372 0.000 0.964 131 Q CA -0.731 54.933 55.803 -0.232 0.000 1.011 131 Q CB 0.455 29.026 28.738 -0.278 0.000 1.592 131 Q HN 0.383 nan 8.270 nan 0.000 0.443 132 E N 2.502 122.535 120.200 -0.279 0.000 2.229 132 E HA 0.271 4.621 4.350 0.000 0.000 0.283 132 E C -1.204 175.187 176.600 -0.349 0.000 1.030 132 E CA -0.306 55.950 56.400 -0.239 0.000 0.836 132 E CB 0.628 30.271 29.700 -0.095 0.000 1.068 132 E HN 0.489 nan 8.360 nan 0.000 0.401 133 Y N 1.797 122.094 120.300 -0.006 0.000 2.296 133 Y HA -0.004 4.547 4.550 0.000 0.000 0.343 133 Y C 1.726 177.624 175.900 -0.004 0.000 1.292 133 Y CA 0.373 58.472 58.100 -0.001 0.000 1.490 133 Y CB 0.910 39.364 38.460 -0.009 0.000 1.359 133 Y HN 0.655 nan 8.280 nan 0.000 0.599 134 S N -0.742 115.040 115.700 0.137 0.000 2.660 134 S HA 0.309 4.779 4.470 0.000 0.000 0.227 134 S C -0.238 174.404 174.600 0.071 0.000 0.948 134 S CA -0.184 58.059 58.200 0.072 0.000 0.948 134 S CB -0.595 62.636 63.200 0.052 0.000 0.779 134 S HN 0.671 nan 8.310 nan 0.000 0.487 135 c N 0.311 118.968 118.600 0.095 0.000 3.182 135 c HA 0.403 4.973 4.570 0.000 0.000 0.451 135 c C -1.754 172.353 174.090 0.029 0.000 0.922 135 c CA -0.485 55.873 56.329 0.048 0.000 1.138 135 c CB 0.154 42.682 42.510 0.030 0.000 1.601 135 c HN 0.307 nan 8.230 nan 0.000 0.649 136 V N 6.612 126.523 119.914 -0.005 0.000 2.447 136 V HA 0.492 4.612 4.120 0.000 0.000 0.292 136 V C -0.120 175.934 176.094 -0.067 0.000 1.021 136 V CA -0.448 61.820 62.300 -0.053 0.000 0.850 136 V CB 1.805 33.607 31.823 -0.035 0.000 1.005 136 V HN 0.782 nan 8.190 nan 0.000 0.426 137 V N 5.140 124.996 119.914 -0.097 0.000 2.383 137 V HA 0.418 4.538 4.120 0.000 0.000 0.275 137 V C 0.123 176.148 176.094 -0.114 0.000 1.036 137 V CA -0.625 61.627 62.300 -0.079 0.000 0.889 137 V CB 1.611 33.397 31.823 -0.060 0.000 0.985 137 V HN 0.790 nan 8.190 nan 0.000 0.459 138 K N 6.456 126.805 120.400 -0.084 0.000 2.235 138 K HA 0.805 5.125 4.320 0.000 0.000 0.266 138 K C -0.490 176.070 176.600 -0.068 0.000 0.980 138 K CA -0.435 55.794 56.287 -0.098 0.000 0.849 138 K CB 1.051 33.508 32.500 -0.071 0.000 1.098 138 K HN 0.823 nan 8.250 nan 0.000 0.445 139 M N 1.551 121.101 119.600 -0.084 0.000 2.813 139 M HA 0.598 5.078 4.480 0.000 0.000 0.270 139 M C -2.813 173.467 176.300 -0.033 0.000 1.267 139 M CA -2.391 52.888 55.300 -0.035 0.000 0.822 139 M CB 2.039 34.642 32.600 0.006 0.000 1.671 139 M HN 0.162 nan 8.290 nan 0.000 0.468 140 P HA 0.175 nan 4.420 nan 0.000 0.271 140 P C 0.012 177.345 177.300 0.055 0.000 1.218 140 P CA -0.174 62.940 63.100 0.023 0.000 0.780 140 P CB 0.827 32.544 31.700 0.028 0.000 0.901 141 S N 0.701 116.450 115.700 0.081 0.000 2.486 141 S HA 0.032 4.502 4.470 0.000 0.000 0.220 141 S C 2.001 176.710 174.600 0.183 0.000 1.011 141 S CA 0.698 58.996 58.200 0.162 0.000 0.921 141 S CB -1.045 62.289 63.200 0.224 0.000 0.785 141 S HN 0.503 nan 8.310 nan 0.000 0.517 142 G N 1.331 110.195 108.800 0.106 0.000 2.448 142 G HA2 -0.071 3.889 3.960 0.000 0.000 0.218 142 G HA3 -0.071 3.889 3.960 0.000 0.000 0.218 142 G C 1.403 176.324 174.900 0.035 0.000 1.135 142 G CA 0.750 45.888 45.100 0.063 0.000 0.784 142 G HN 0.534 nan 8.290 nan 0.000 0.543 143 E N 0.170 120.397 120.200 0.044 0.000 2.033 143 E HA -0.030 4.320 4.350 0.000 0.000 0.189 143 E C 1.944 178.528 176.600 -0.026 0.000 0.979 143 E CA 0.236 56.637 56.400 0.001 0.000 0.802 143 E CB -0.560 29.145 29.700 0.008 0.000 0.763 143 E HN 0.191 nan 8.360 nan 0.000 0.449 144 F N 0.963 120.836 119.950 -0.128 0.000 2.141 144 F HA -0.264 4.263 4.527 -0.000 0.000 0.300 144 F C 1.992 177.710 175.800 -0.138 0.000 1.079 144 F CA 1.796 59.696 58.000 -0.168 0.000 1.264 144 F CB -0.740 38.211 39.000 -0.081 0.000 1.011 144 F HN 0.143 nan 8.300 nan 0.000 0.487 145 A N -0.411 122.354 122.820 -0.091 0.000 1.930 145 A HA -0.108 4.212 4.320 0.000 0.000 0.215 145 A C 2.335 179.781 177.584 -0.230 0.000 1.176 145 A CA 1.215 53.140 52.037 -0.186 0.000 0.632 145 A CB -0.696 18.279 19.000 -0.042 0.000 0.819 145 A HN 0.378 nan 8.150 nan 0.000 0.445 146 R N -0.437 119.965 120.500 -0.163 0.000 2.091 146 R HA -0.069 4.271 4.340 0.000 0.000 0.238 146 R C 1.794 177.963 176.300 -0.218 0.000 1.136 146 R CA 1.823 57.835 56.100 -0.146 0.000 0.959 146 R CB -0.309 29.933 30.300 -0.097 0.000 0.856 146 R HN 0.566 nan 8.270 nan 0.000 0.437 147 I N -0.822 119.560 120.570 -0.314 0.000 2.480 147 I HA -0.245 3.925 4.170 0.000 0.000 0.251 147 I C 2.067 177.943 176.117 -0.401 0.000 1.124 147 I CA 0.465 61.546 61.300 -0.366 0.000 1.444 147 I CB 0.075 37.743 38.000 -0.554 0.000 1.098 147 I HN 0.337 nan 8.210 nan 0.000 0.428 148 C N 0.195 119.177 119.300 -0.530 0.000 2.466 148 C HA -0.103 4.357 4.460 0.000 0.000 0.278 148 C C 2.906 177.666 174.990 -0.382 0.000 1.288 148 C CA 0.631 59.354 59.018 -0.493 0.000 1.722 148 C CB -0.977 26.361 27.740 -0.671 0.000 2.017 148 C HN 0.436 nan 8.230 nan 0.000 0.488 149 R N 1.122 121.408 120.500 -0.357 0.000 2.080 149 R HA -0.156 4.184 4.340 0.000 0.000 0.236 149 R C 1.702 177.725 176.300 -0.460 0.000 1.137 149 R CA 2.224 58.106 56.100 -0.363 0.000 0.943 149 R CB -0.511 29.644 30.300 -0.242 0.000 0.846 149 R HN 0.434 nan 8.270 nan 0.000 0.431 150 D N 0.652 120.881 120.400 -0.285 0.000 2.104 150 D HA -0.161 4.479 4.640 0.000 0.000 0.194 150 D C 1.937 178.127 176.300 -0.184 0.000 0.994 150 D CA 1.155 55.052 54.000 -0.171 0.000 0.830 150 D CB -0.208 40.540 40.800 -0.088 0.000 0.959 150 D HN 0.281 nan 8.370 nan 0.000 0.452 151 L N 0.787 121.897 121.223 -0.189 0.000 2.362 151 L HA -0.084 4.256 4.340 0.000 0.000 0.219 151 L C 2.254 179.035 176.870 -0.149 0.000 1.134 151 L CA 0.787 55.554 54.840 -0.121 0.000 0.807 151 L CB -0.367 41.645 42.059 -0.079 0.000 0.927 151 L HN 0.063 nan 8.230 nan 0.000 0.447 152 S N -1.810 113.720 115.700 -0.283 0.000 2.481 152 S HA -0.153 4.317 4.470 0.000 0.000 0.231 152 S C 1.531 176.008 174.600 -0.205 0.000 0.996 152 S CA 0.529 58.563 58.200 -0.276 0.000 0.942 152 S CB -0.480 62.502 63.200 -0.363 0.000 0.768 152 S HN 0.561 nan 8.310 nan 0.000 0.520 153 H N 0.140 119.168 119.070 -0.069 0.000 2.548 153 H HA 0.317 4.873 4.556 -0.000 0.000 0.268 153 H C 1.448 176.752 175.328 -0.041 0.000 0.975 153 H CA 0.724 56.739 56.048 -0.056 0.000 1.195 153 H CB 0.202 29.932 29.762 -0.054 0.000 1.397 153 H HN 0.394 nan 8.280 nan 0.000 0.572 154 I N -0.549 120.055 120.570 0.056 0.000 3.081 154 I HA 0.222 4.392 4.170 0.000 0.000 0.274 154 I C 1.229 177.353 176.117 0.011 0.000 1.178 154 I CA 0.560 61.879 61.300 0.031 0.000 1.460 154 I CB 0.213 38.224 38.000 0.020 0.000 1.137 154 I HN 0.182 nan 8.210 nan 0.000 0.443 155 G N 1.106 109.902 108.800 -0.006 0.000 2.550 155 G HA2 0.336 4.296 3.960 0.000 0.000 0.293 155 G HA3 0.336 4.296 3.960 0.000 0.000 0.293 155 G C -1.000 173.886 174.900 -0.023 0.000 1.402 155 G CA -0.059 45.037 45.100 -0.008 0.000 0.784 155 G HN 0.105 nan 8.290 nan 0.000 0.482 156 D N -0.868 119.525 120.400 -0.012 0.000 2.423 156 D HA 0.474 5.114 4.640 0.000 0.000 0.212 156 D C 1.213 177.517 176.300 0.007 0.000 1.060 156 D CA 0.809 54.800 54.000 -0.015 0.000 0.872 156 D CB 0.579 41.373 40.800 -0.010 0.000 1.012 156 D HN 0.647 nan 8.370 nan 0.000 0.503 157 A N 0.118 122.949 122.820 0.020 0.000 2.309 157 A HA 0.745 5.065 4.320 0.000 0.000 0.317 157 A C -0.967 176.645 177.584 0.046 0.000 1.134 157 A CA -0.813 51.250 52.037 0.043 0.000 0.866 157 A CB 1.867 20.889 19.000 0.036 0.000 1.329 157 A HN 0.124 nan 8.150 nan 0.000 0.477 158 V N 0.520 120.486 119.914 0.087 0.000 2.709 158 V HA 0.570 4.690 4.120 0.000 0.000 0.308 158 V C -1.191 174.975 176.094 0.121 0.000 1.062 158 V CA -0.487 61.886 62.300 0.121 0.000 0.901 158 V CB 1.981 33.913 31.823 0.181 0.000 1.003 158 V HN 0.725 nan 8.190 nan 0.000 0.425 159 V N 8.314 128.279 119.914 0.085 0.000 2.318 159 V HA 0.458 4.578 4.120 0.000 0.000 0.271 159 V C 0.240 176.350 176.094 0.025 0.000 1.030 159 V CA -0.288 62.037 62.300 0.043 0.000 0.844 159 V CB 0.847 32.672 31.823 0.004 0.000 1.015 159 V HN 0.683 nan 8.190 nan 0.000 0.460 160 I N 3.403 123.997 120.570 0.040 0.000 2.428 160 I HA 0.396 4.566 4.170 0.000 0.000 0.289 160 I C 0.567 176.607 176.117 -0.129 0.000 1.019 160 I CA 0.397 61.606 61.300 -0.151 0.000 1.351 160 I CB 1.507 39.495 38.000 -0.020 0.000 1.412 160 I HN 0.545 nan 8.210 nan 0.000 0.513 161 S N 4.899 120.464 115.700 -0.225 0.000 2.511 161 S HA 0.305 4.775 4.470 0.000 0.000 0.233 161 S C -0.649 173.875 174.600 -0.127 0.000 1.104 161 S CA -0.717 57.408 58.200 -0.125 0.000 1.129 161 S CB 0.519 63.664 63.200 -0.092 0.000 1.159 161 S HN 0.788 nan 8.310 nan 0.000 0.451 162 c N 2.767 121.314 118.600 -0.088 0.000 2.397 162 c HA 1.059 5.629 4.570 0.000 0.000 0.343 162 c C 0.567 174.636 174.090 -0.035 0.000 1.188 162 c CA 0.037 56.325 56.329 -0.069 0.000 1.992 162 c CB 0.249 42.723 42.510 -0.060 0.000 2.358 162 c HN 0.973 nan 8.230 nan 0.000 0.518 163 A N 2.269 125.074 122.820 -0.025 0.000 2.791 163 A HA 0.571 4.891 4.320 0.000 0.000 0.309 163 A C 0.694 178.274 177.584 -0.007 0.000 1.200 163 A CA -0.231 51.799 52.037 -0.013 0.000 0.635 163 A CB 0.129 19.122 19.000 -0.012 0.000 1.393 163 A HN 0.921 nan 8.150 nan 0.000 0.557 164 K N -0.473 119.925 120.400 -0.004 0.000 2.007 164 K HA -0.133 4.187 4.320 0.000 0.000 0.206 164 K C 1.171 177.772 176.600 0.001 0.000 1.047 164 K CA 1.741 58.028 56.287 -0.001 0.000 0.937 164 K CB -0.363 32.137 32.500 0.000 0.000 0.718 164 K HN 0.637 nan 8.250 nan 0.000 0.438 165 D N -0.402 119.999 120.400 0.002 0.000 2.495 165 D HA -0.180 4.460 4.640 0.000 0.000 0.201 165 D C 1.144 177.450 176.300 0.009 0.000 1.041 165 D CA 2.022 56.025 54.000 0.006 0.000 0.890 165 D CB -0.162 40.641 40.800 0.005 0.000 1.089 165 D HN 0.519 nan 8.370 nan 0.000 0.471 166 G N -1.683 107.121 108.800 0.006 0.000 2.512 166 G HA2 0.347 4.307 3.960 0.000 0.000 0.186 166 G HA3 0.347 4.307 3.960 0.000 0.000 0.186 166 G C -1.636 173.261 174.900 -0.005 0.000 1.189 166 G CA 0.163 45.270 45.100 0.012 0.000 0.994 166 G HN 0.342 nan 8.290 nan 0.000 0.506 167 V N 0.488 120.408 119.914 0.009 0.000 2.628 167 V HA 0.836 4.956 4.120 0.000 0.000 0.306 167 V C -0.630 175.429 176.094 -0.059 0.000 1.045 167 V CA -0.692 61.564 62.300 -0.074 0.000 0.905 167 V CB 1.564 33.337 31.823 -0.082 0.000 0.997 167 V HN 0.811 nan 8.190 nan 0.000 0.436 168 K N 4.863 125.146 120.400 -0.194 0.000 2.259 168 K HA 0.634 4.954 4.320 0.000 0.000 0.252 168 K C -1.971 174.471 176.600 -0.264 0.000 0.936 168 K CA -0.545 55.684 56.287 -0.096 0.000 0.810 168 K CB 1.617 34.098 32.500 -0.032 0.000 1.143 168 K HN 0.603 nan 8.250 nan 0.000 0.427 169 F N 1.976 121.953 119.950 0.045 0.000 2.553 169 F HA 0.297 4.824 4.527 -0.000 0.000 0.335 169 F C -0.323 175.493 175.800 0.027 0.000 1.148 169 F CA -0.553 57.476 58.000 0.049 0.000 0.963 169 F CB 2.110 41.138 39.000 0.046 0.000 1.217 169 F HN 0.452 nan 8.300 nan 0.000 0.441 170 S N 1.962 117.759 115.700 0.161 0.000 2.548 170 S HA 0.994 5.464 4.470 0.000 0.000 0.286 170 S C -0.932 173.713 174.600 0.076 0.000 1.098 170 S CA -0.792 57.465 58.200 0.096 0.000 0.930 170 S CB 2.179 65.412 63.200 0.055 0.000 1.070 170 S HN 0.891 nan 8.310 nan 0.000 0.480 171 A N 0.955 123.807 122.820 0.052 0.000 2.539 171 A HA 0.931 5.251 4.320 0.000 0.000 0.296 171 A C -0.601 176.996 177.584 0.022 0.000 1.073 171 A CA -0.785 51.273 52.037 0.034 0.000 0.700 171 A CB 1.847 20.861 19.000 0.024 0.000 1.296 171 A HN 1.193 nan 8.150 nan 0.000 0.405 172 S N -0.656 115.053 115.700 0.015 0.000 2.546 172 S HA 0.831 5.301 4.470 0.000 0.000 0.272 172 S C -0.337 174.267 174.600 0.008 0.000 1.140 172 S CA 0.270 58.476 58.200 0.011 0.000 0.920 172 S CB 1.569 64.775 63.200 0.009 0.000 1.083 172 S HN 2.250 nan 8.310 nan 0.000 0.476 173 G N 2.127 110.931 108.800 0.007 0.000 2.550 173 G HA2 0.425 4.385 3.960 0.000 0.000 0.293 173 G HA3 0.425 4.385 3.960 0.000 0.000 0.293 173 G C -0.203 174.700 174.900 0.005 0.000 1.402 173 G CA -0.451 44.653 45.100 0.006 0.000 0.784 173 G HN 0.569 nan 8.290 nan 0.000 0.482 174 E N -0.537 119.666 120.200 0.004 0.000 2.130 174 E HA -0.169 4.181 4.350 0.000 0.000 0.196 174 E C 2.461 179.062 176.600 0.002 0.000 0.998 174 E CA 2.121 58.523 56.400 0.003 0.000 0.806 174 E CB -0.133 29.568 29.700 0.002 0.000 0.738 174 E HN 0.547 nan 8.360 nan 0.000 0.459 175 L N -2.903 118.322 121.223 0.003 0.000 2.552 175 L HA 0.353 4.693 4.340 0.000 0.000 0.227 175 L C 0.852 177.724 176.870 0.003 0.000 1.146 175 L CA 0.925 55.767 54.840 0.002 0.000 0.858 175 L CB 0.250 42.310 42.059 0.002 0.000 0.969 175 L HN 0.094 nan 8.230 nan 0.000 0.451 176 G N -0.052 108.751 108.800 0.005 0.000 2.359 176 G HA2 0.168 4.128 3.960 0.000 0.000 0.303 176 G HA3 0.168 4.128 3.960 0.000 0.000 0.303 176 G C -1.628 173.277 174.900 0.009 0.000 1.293 176 G CA -0.437 44.667 45.100 0.006 0.000 0.964 176 G HN 0.737 nan 8.290 nan 0.000 0.531 177 N N -1.406 117.300 118.700 0.010 0.000 2.629 177 N HA 0.856 5.596 4.740 0.000 0.000 0.279 177 N C -0.154 175.366 175.510 0.017 0.000 1.344 177 N CA -0.195 52.863 53.050 0.013 0.000 0.789 177 N CB 2.029 40.523 38.487 0.012 0.000 1.508 177 N HN 1.592 nan 8.380 nan 0.000 0.516 178 G N -0.873 107.940 108.800 0.022 0.000 2.719 178 G HA2 0.527 4.487 3.960 0.000 0.000 0.298 178 G HA3 0.527 4.487 3.960 0.000 0.000 0.298 178 G C -1.862 173.062 174.900 0.039 0.000 1.411 178 G CA -0.640 44.476 45.100 0.026 0.000 0.991 178 G HN 0.757 nan 8.290 nan 0.000 0.509 179 N N 0.608 119.335 118.700 0.045 0.000 2.599 179 N HA 0.435 5.175 4.740 0.000 0.000 0.283 179 N C -1.270 174.282 175.510 0.070 0.000 1.160 179 N CA -0.427 52.658 53.050 0.060 0.000 0.869 179 N CB 1.264 39.776 38.487 0.041 0.000 1.448 179 N HN 0.417 nan 8.380 nan 0.000 0.535 180 I N 1.937 122.575 120.570 0.113 0.000 2.406 180 I HA 0.390 4.560 4.170 0.000 0.000 0.290 180 I C -0.238 175.989 176.117 0.182 0.000 0.999 180 I CA -0.698 60.674 61.300 0.121 0.000 1.124 180 I CB 1.831 39.887 38.000 0.094 0.000 1.289 180 I HN 0.219 nan 8.210 nan 0.000 0.441 181 K N 6.710 127.187 120.400 0.129 0.000 2.394 181 K HA 0.633 4.953 4.320 0.000 0.000 0.260 181 K C -1.381 175.289 176.600 0.117 0.000 0.967 181 K CA -0.349 56.011 56.287 0.121 0.000 0.855 181 K CB 1.299 33.841 32.500 0.070 0.000 1.101 181 K HN 0.503 nan 8.250 nan 0.000 0.433 182 L N 2.675 123.988 121.223 0.150 0.000 2.322 182 L HA 0.457 4.797 4.340 0.000 0.000 0.281 182 L C -0.238 176.683 176.870 0.084 0.000 1.014 182 L CA -0.684 54.227 54.840 0.119 0.000 0.815 182 L CB 1.993 44.151 42.059 0.165 0.000 1.247 182 L HN 0.649 nan 8.230 nan 0.000 0.421 183 S N 1.378 117.112 115.700 0.057 0.000 2.693 183 S HA 0.333 4.803 4.470 0.000 0.000 0.276 183 S C -0.356 174.265 174.600 0.035 0.000 1.192 183 S CA -0.784 57.440 58.200 0.040 0.000 0.994 183 S CB 1.425 64.643 63.200 0.029 0.000 1.012 183 S HN 0.504 nan 8.310 nan 0.000 0.550 184 Q N 1.559 121.373 119.800 0.024 0.000 2.304 184 Q HA 0.257 4.597 4.340 0.000 0.000 0.260 184 Q C 0.429 176.438 176.000 0.015 0.000 0.965 184 Q CA -0.185 55.629 55.803 0.018 0.000 0.898 184 Q CB 0.787 29.532 28.738 0.012 0.000 1.196 184 Q HN 0.827 nan 8.270 nan 0.000 0.402 185 T N -1.294 113.267 114.554 0.013 0.000 2.920 185 T HA 0.579 4.929 4.350 0.000 0.000 0.292 185 T C -0.020 174.684 174.700 0.007 0.000 1.093 185 T CA -0.527 61.579 62.100 0.011 0.000 0.944 185 T CB 1.012 69.886 68.868 0.011 0.000 1.605 185 T HN 0.591 nan 8.240 nan 0.000 0.590 186 S N 0.116 115.820 115.700 0.006 0.000 2.742 186 S HA 0.342 4.812 4.470 0.000 0.000 0.159 186 S C -0.765 173.837 174.600 0.004 0.000 0.676 186 S CA -0.603 57.600 58.200 0.004 0.000 0.897 186 S CB -1.471 61.732 63.200 0.004 0.000 1.530 186 S HN 1.425 nan 8.310 nan 0.000 0.465 187 N N 0.909 119.611 118.700 0.004 0.000 4.491 187 N HA 0.050 4.790 4.740 0.000 0.000 0.219 187 N C -0.297 175.215 175.510 0.004 0.000 2.185 187 N CA 0.291 53.343 53.050 0.003 0.000 2.714 187 N CB -0.258 38.231 38.487 0.004 0.000 0.393 187 N HN 1.493 nan 8.380 nan 0.000 0.598 188 V N 2.012 121.928 119.914 0.004 0.000 0.417 188 V HA 0.023 4.143 4.120 0.000 0.000 0.093 188 V C -2.091 174.005 176.094 0.004 0.000 2.724 188 V CA 1.685 63.987 62.300 0.004 0.000 3.804 188 V CB -0.990 30.836 31.823 0.005 0.000 1.061 188 V HN 0.992 nan 8.190 nan 0.000 1.117 189 D N 0.100 120.502 120.400 0.004 0.000 2.242 189 D HA 0.226 4.866 4.640 0.000 0.000 0.153 189 D C 0.073 176.375 176.300 0.003 0.000 0.952 189 D CA 0.090 54.092 54.000 0.004 0.000 1.009 189 D CB 0.503 41.305 40.800 0.005 0.000 4.090 189 D HN 0.341 nan 8.370 nan 0.000 0.505 190 K N 1.090 121.491 120.400 0.002 0.000 2.017 190 K HA -0.303 4.017 4.320 0.000 0.000 0.229 190 K C 0.991 177.591 176.600 0.001 0.000 1.004 190 K CA 2.315 58.602 56.287 -0.000 0.000 0.991 190 K CB -0.417 32.083 32.500 -0.001 0.000 0.773 190 K HN 0.745 nan 8.250 nan 0.000 0.453 191 E N 1.240 121.442 120.200 0.004 0.000 3.976 191 E HA -0.071 4.279 4.350 0.000 0.000 0.377 191 E C 0.053 176.658 176.600 0.008 0.000 1.526 191 E CA -0.251 56.153 56.400 0.007 0.000 2.100 191 E CB -0.013 29.694 29.700 0.011 0.000 1.275 191 E HN 0.201 nan 8.360 nan 0.000 0.764 192 E N 0.836 121.043 120.200 0.012 0.000 1.484 192 E HA -0.298 4.052 4.350 0.000 0.000 0.248 192 E C -0.933 175.673 176.600 0.010 0.000 1.281 192 E CA 1.428 57.836 56.400 0.012 0.000 0.833 192 E CB -1.194 28.512 29.700 0.010 0.000 0.898 192 E HN 0.559 nan 8.360 nan 0.000 0.297 193 E N 1.960 122.167 120.200 0.012 0.000 9.140 193 E HA 0.000 4.350 4.350 0.000 0.000 0.500 193 E C -0.307 176.299 176.600 0.009 0.000 1.410 193 E CA 2.577 58.984 56.400 0.012 0.000 2.471 193 E CB -1.278 28.429 29.700 0.012 0.000 1.023 193 E HN 2.027 nan 8.360 nan 0.000 0.270 194 A N -0.956 121.869 122.820 0.009 0.000 3.201 194 A HA -0.062 4.258 4.320 0.000 0.000 0.268 194 A C 0.098 177.684 177.584 0.002 0.000 1.372 194 A CA 0.405 52.444 52.037 0.005 0.000 0.753 194 A CB -2.307 16.693 19.000 0.000 0.000 1.029 194 A HN 1.384 nan 8.150 nan 0.000 0.498 195 V N 1.974 121.896 119.914 0.013 0.000 2.356 195 V HA 0.346 4.466 4.120 0.000 0.000 0.244 195 V C 1.255 177.356 176.094 0.010 0.000 1.120 195 V CA 0.885 63.195 62.300 0.018 0.000 1.181 195 V CB -0.677 31.174 31.823 0.045 0.000 1.244 195 V HN 1.283 nan 8.190 nan 0.000 0.487 196 T N 3.718 118.270 114.554 -0.004 0.000 2.845 196 T HA 0.708 5.058 4.350 0.000 0.000 0.288 196 T C -0.302 174.392 174.700 -0.011 0.000 0.980 196 T CA -0.700 61.396 62.100 -0.007 0.000 1.071 196 T CB 1.474 70.335 68.868 -0.012 0.000 0.941 196 T HN 0.277 nan 8.240 nan 0.000 0.487 197 I N 1.740 122.306 120.570 -0.007 0.000 2.822 197 I HA 0.493 4.663 4.170 0.000 0.000 0.312 197 I C 0.196 176.308 176.117 -0.009 0.000 1.011 197 I CA -0.964 60.330 61.300 -0.011 0.000 1.105 197 I CB 1.781 39.778 38.000 -0.006 0.000 1.291 197 I HN 0.698 nan 8.210 nan 0.000 0.474 198 E N 3.930 124.125 120.200 -0.009 0.000 3.132 198 E HA 0.252 4.602 4.350 0.000 0.000 0.241 198 E C -1.021 175.582 176.600 0.006 0.000 1.196 198 E CA -0.292 56.107 56.400 -0.001 0.000 0.869 198 E CB 1.540 31.240 29.700 -0.001 0.000 1.387 198 E HN 0.378 nan 8.360 nan 0.000 0.393 199 M N 2.817 122.419 119.600 0.004 0.000 2.365 199 M HA 0.190 4.670 4.480 0.000 0.000 0.350 199 M C 0.363 176.668 176.300 0.008 0.000 1.274 199 M CA -0.170 55.133 55.300 0.006 0.000 1.252 199 M CB 0.042 32.643 32.600 0.001 0.000 1.297 199 M HN 0.103 nan 8.290 nan 0.000 0.438 200 N N 2.303 121.011 118.700 0.013 0.000 2.270 200 N HA -0.008 4.732 4.740 0.000 0.000 0.181 200 N C -0.129 175.386 175.510 0.008 0.000 1.016 200 N CA 0.801 53.857 53.050 0.010 0.000 0.870 200 N CB 0.410 38.904 38.487 0.012 0.000 0.979 200 N HN 0.640 nan 8.380 nan 0.000 0.431 201 E N -1.004 119.203 120.200 0.012 0.000 2.451 201 E HA 0.205 4.555 4.350 0.000 0.000 0.295 201 E C -2.906 173.701 176.600 0.011 0.000 0.966 201 E CA -1.677 54.729 56.400 0.010 0.000 0.808 201 E CB 1.727 31.433 29.700 0.010 0.000 1.242 201 E HN -0.153 nan 8.360 nan 0.000 0.412 202 P HA 0.087 nan 4.420 nan 0.000 0.268 202 P C -1.008 176.296 177.300 0.008 0.000 1.208 202 P CA -0.230 62.871 63.100 0.002 0.000 0.777 202 P CB 0.642 32.340 31.700 -0.003 0.000 0.875 203 V N 2.577 122.495 119.914 0.007 0.000 2.733 203 V HA 0.363 4.483 4.120 0.000 0.000 0.306 203 V C -0.387 175.708 176.094 0.002 0.000 1.084 203 V CA -0.461 61.849 62.300 0.017 0.000 0.905 203 V CB 1.809 33.657 31.823 0.042 0.000 1.010 203 V HN 0.581 nan 8.190 nan 0.000 0.424 204 Q N 5.687 125.485 119.800 -0.004 0.000 2.347 204 Q HA 0.769 5.109 4.340 0.000 0.000 0.265 204 Q C -2.187 173.795 176.000 -0.030 0.000 1.024 204 Q CA -0.483 55.309 55.803 -0.018 0.000 0.731 204 Q CB 1.768 30.491 28.738 -0.026 0.000 1.245 204 Q HN 0.730 nan 8.270 nan 0.000 0.472 205 L N 2.106 123.313 121.223 -0.026 0.000 2.333 205 L HA 0.672 5.012 4.340 0.000 0.000 0.263 205 L C -0.474 176.232 176.870 -0.274 0.000 1.014 205 L CA -0.978 53.782 54.840 -0.133 0.000 0.820 205 L CB 2.870 44.927 42.059 -0.004 0.000 1.352 205 L HN 0.630 nan 8.230 nan 0.000 0.421 206 T N 1.031 115.230 114.554 -0.591 0.000 2.856 206 T HA 0.730 5.080 4.350 0.000 0.000 0.283 206 T C -1.152 173.054 174.700 -0.824 0.000 1.008 206 T CA -0.276 61.550 62.100 -0.457 0.000 0.997 206 T CB 1.057 69.784 68.868 -0.234 0.000 0.992 206 T HN 0.157 nan 8.240 nan 0.000 0.454 207 F N 0.697 120.682 119.950 0.059 0.000 2.601 207 F HA 0.621 5.148 4.527 -0.000 0.000 0.309 207 F C 0.144 175.985 175.800 0.068 0.000 1.089 207 F CA -1.387 56.657 58.000 0.073 0.000 0.940 207 F CB 1.374 40.437 39.000 0.105 0.000 1.273 207 F HN 0.620 nan 8.300 nan 0.000 0.450 208 A N 3.159 126.151 122.820 0.286 0.000 2.444 208 A HA 0.352 4.672 4.320 0.000 0.000 0.273 208 A C 0.984 178.669 177.584 0.169 0.000 1.136 208 A CA -0.165 52.010 52.037 0.231 0.000 0.799 208 A CB -0.100 19.118 19.000 0.364 0.000 1.081 208 A HN 0.985 nan 8.150 nan 0.000 0.509 209 L N 2.172 123.422 121.223 0.046 0.000 2.191 209 L HA -0.187 4.153 4.340 0.000 0.000 0.212 209 L C 2.720 179.456 176.870 -0.223 0.000 1.103 209 L CA 1.609 56.399 54.840 -0.084 0.000 0.769 209 L CB -0.388 41.600 42.059 -0.119 0.000 0.908 209 L HN 0.970 nan 8.230 nan 0.000 0.438 210 R N -0.169 120.191 120.500 -0.234 0.000 2.094 210 R HA -0.245 4.095 4.340 0.000 0.000 0.239 210 R C 2.321 178.184 176.300 -0.728 0.000 1.137 210 R CA 2.194 57.989 56.100 -0.507 0.000 0.943 210 R CB -0.464 29.548 30.300 -0.480 0.000 0.850 210 R HN 0.245 nan 8.270 nan 0.000 0.433 211 Y N 0.594 120.746 120.300 -0.247 0.000 2.242 211 Y HA -0.119 4.431 4.550 0.000 0.000 0.291 211 Y C 2.238 177.635 175.900 -0.839 0.000 1.137 211 Y CA 1.113 59.051 58.100 -0.269 0.000 1.181 211 Y CB -0.197 38.173 38.460 -0.150 0.000 0.989 211 Y HN 0.053 nan 8.280 nan 0.000 0.527 212 L N -0.189 120.717 121.223 -0.528 0.000 2.093 212 L HA -0.229 4.111 4.340 0.000 0.000 0.208 212 L C 1.819 178.442 176.870 -0.412 0.000 1.085 212 L CA 1.090 55.611 54.840 -0.531 0.000 0.755 212 L CB -0.469 41.460 42.059 -0.217 0.000 0.904 212 L HN 0.282 nan 8.230 nan 0.000 0.435 213 N N -0.429 118.013 118.700 -0.430 0.000 2.381 213 N HA -0.122 4.618 4.740 0.000 0.000 0.182 213 N C 1.653 176.988 175.510 -0.291 0.000 1.025 213 N CA 1.014 53.835 53.050 -0.381 0.000 0.888 213 N CB -0.091 38.132 38.487 -0.440 0.000 0.965 213 N HN 0.185 nan 8.380 nan 0.000 0.438 214 F N 0.486 120.282 119.950 -0.256 0.000 2.113 214 F HA -0.031 4.496 4.527 0.000 0.000 0.297 214 F C 1.928 177.666 175.800 -0.104 0.000 1.103 214 F CA 0.560 58.468 58.000 -0.153 0.000 1.248 214 F CB -0.881 38.045 39.000 -0.123 0.000 0.999 214 F HN -0.065 nan 8.300 nan 0.000 0.475 215 F N 0.516 120.393 119.950 -0.122 0.000 2.171 215 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 215 F C 2.659 178.226 175.800 -0.388 0.000 1.090 215 F CA 1.435 59.037 58.000 -0.665 0.000 1.293 215 F CB -2.301 36.331 39.000 -0.613 0.000 1.013 215 F HN 0.014 nan 8.300 nan 0.000 0.486 216 T N -2.647 111.937 114.554 0.051 0.000 3.163 216 T HA -0.049 4.301 4.350 0.000 0.000 0.260 216 T C 1.560 176.238 174.700 -0.037 0.000 1.156 216 T CA 0.262 62.404 62.100 0.071 0.000 1.072 216 T CB -0.248 68.656 68.868 0.061 0.000 0.937 216 T HN 0.003 nan 8.240 nan 0.000 0.528 217 K N 1.415 121.793 120.400 -0.037 0.000 2.515 217 K HA 0.206 4.526 4.320 0.000 0.000 0.196 217 K C 1.855 178.415 176.600 -0.066 0.000 1.038 217 K CA 0.779 57.056 56.287 -0.016 0.000 0.967 217 K CB -0.405 32.126 32.500 0.052 0.000 0.780 217 K HN 0.580 nan 8.250 nan 0.000 0.483 218 A N 0.513 123.211 122.820 -0.204 0.000 2.337 218 A HA 0.051 4.371 4.320 0.000 0.000 0.227 218 A C 1.740 179.084 177.584 -0.399 0.000 1.259 218 A CA 0.229 52.067 52.037 -0.330 0.000 0.870 218 A CB -0.285 18.434 19.000 -0.468 0.000 0.927 218 A HN 0.115 nan 8.150 nan 0.000 0.497 219 T N 1.774 116.211 114.554 -0.195 0.000 2.759 219 T HA -0.089 4.261 4.350 0.000 0.000 0.269 219 T C -0.449 174.271 174.700 0.033 0.000 1.042 219 T CA 1.945 64.051 62.100 0.010 0.000 1.140 219 T CB -0.928 67.981 68.868 0.068 0.000 0.864 219 T HN 0.440 nan 8.240 nan 0.000 0.455 220 P HA 0.092 nan 4.420 nan 0.000 0.225 220 P C 1.313 178.624 177.300 0.018 0.000 1.148 220 P CA 0.592 63.698 63.100 0.011 0.000 0.779 220 P CB -0.223 31.477 31.700 -0.001 0.000 0.780 221 L N -1.556 119.674 121.223 0.012 0.000 2.109 221 L HA -0.023 4.317 4.340 0.000 0.000 0.207 221 L C 1.211 178.124 176.870 0.072 0.000 1.086 221 L CA 0.991 55.851 54.840 0.034 0.000 0.760 221 L CB -0.205 41.872 42.059 0.031 0.000 0.910 221 L HN 0.066 nan 8.230 nan 0.000 0.437 222 S N -2.199 113.574 115.700 0.122 0.000 2.537 222 S HA 0.183 4.653 4.470 0.000 0.000 0.270 222 S C 0.557 175.233 174.600 0.127 0.000 1.142 222 S CA -0.163 58.111 58.200 0.123 0.000 0.870 222 S CB 1.651 64.942 63.200 0.152 0.000 1.112 222 S HN 0.133 nan 8.310 nan 0.000 0.466 223 S N 1.484 117.231 115.700 0.078 0.000 2.561 223 S HA 0.210 4.680 4.470 0.000 0.000 0.225 223 S C 0.802 175.435 174.600 0.055 0.000 0.977 223 S CA 0.735 58.974 58.200 0.065 0.000 0.926 223 S CB -0.599 62.625 63.200 0.040 0.000 0.769 223 S HN 1.293 nan 8.310 nan 0.000 0.533 224 T N -0.736 113.843 114.554 0.043 0.000 2.900 224 T HA 0.656 5.005 4.350 0.000 0.000 0.303 224 T C -1.303 173.347 174.700 -0.083 0.000 1.142 224 T CA -0.525 61.567 62.100 -0.013 0.000 1.007 224 T CB 1.887 70.740 68.868 -0.026 0.000 1.156 224 T HN 0.375 nan 8.240 nan 0.000 0.490 225 V N 2.966 122.759 119.914 -0.202 0.000 2.925 225 V HA 0.892 5.012 4.120 0.000 0.000 0.311 225 V C -0.620 175.238 176.094 -0.393 0.000 1.104 225 V CA -0.073 61.954 62.300 -0.454 0.000 0.954 225 V CB 2.348 33.724 31.823 -0.745 0.000 1.022 225 V HN 1.369 nan 8.190 nan 0.000 0.427 226 T N 4.658 118.960 114.554 -0.420 0.000 2.807 226 T HA 0.726 5.076 4.350 0.000 0.000 0.279 226 T C -0.807 173.651 174.700 -0.404 0.000 0.993 226 T CA -0.640 61.261 62.100 -0.332 0.000 0.970 226 T CB 1.225 69.947 68.868 -0.243 0.000 0.950 226 T HN 0.645 nan 8.240 nan 0.000 0.441 227 L N 2.867 123.874 121.223 -0.359 0.000 2.287 227 L HA 0.597 4.937 4.340 0.000 0.000 0.287 227 L C -0.131 176.543 176.870 -0.327 0.000 1.022 227 L CA -0.816 53.805 54.840 -0.365 0.000 0.814 227 L CB 1.668 43.538 42.059 -0.315 0.000 1.217 227 L HN 0.727 nan 8.230 nan 0.000 0.420 228 S N 5.734 121.157 115.700 -0.463 0.000 2.552 228 S HA 0.806 5.276 4.470 0.000 0.000 0.314 228 S C -0.402 173.811 174.600 -0.645 0.000 1.099 228 S CA -0.796 57.038 58.200 -0.610 0.000 1.070 228 S CB 1.632 64.206 63.200 -1.042 0.000 0.998 228 S HN 0.675 nan 8.310 nan 0.000 0.474 229 M N 0.489 119.979 119.600 -0.183 0.000 2.531 229 M HA 0.838 5.318 4.480 0.000 0.000 0.286 229 M C -1.285 175.169 176.300 0.256 0.000 1.232 229 M CA -0.580 54.756 55.300 0.060 0.000 0.877 229 M CB 2.296 34.931 32.600 0.057 0.000 1.726 229 M HN 0.351 nan 8.290 nan 0.000 0.463 230 S N 0.906 116.777 115.700 0.285 0.000 2.535 230 S HA 0.751 5.221 4.470 0.000 0.000 0.272 230 S C -0.691 174.000 174.600 0.153 0.000 1.149 230 S CA -0.481 57.845 58.200 0.210 0.000 0.888 230 S CB 2.117 65.445 63.200 0.213 0.000 1.110 230 S HN 1.089 nan 8.310 nan 0.000 0.463 231 A N 1.834 124.708 122.820 0.091 0.000 2.624 231 A HA 0.250 4.570 4.320 0.000 0.000 0.231 231 A C 0.385 178.009 177.584 0.067 0.000 1.034 231 A CA 0.919 52.992 52.037 0.060 0.000 0.754 231 A CB -0.675 18.345 19.000 0.033 0.000 0.953 231 A HN 1.061 nan 8.150 nan 0.000 0.509 232 D N -1.939 118.493 120.400 0.053 0.000 2.708 232 D HA -0.019 4.621 4.640 0.000 0.000 0.236 232 D C -0.536 175.811 176.300 0.078 0.000 1.146 232 D CA 1.631 55.660 54.000 0.049 0.000 0.662 232 D CB -0.953 39.865 40.800 0.029 0.000 1.059 232 D HN 1.121 nan 8.370 nan 0.000 0.428 233 V N -0.721 119.270 119.914 0.128 0.000 3.036 233 V HA 0.468 4.588 4.120 0.000 0.000 0.280 233 V C -2.389 173.857 176.094 0.253 0.000 1.497 233 V CA -1.536 60.864 62.300 0.166 0.000 0.982 233 V CB 2.336 34.252 31.823 0.156 0.000 1.171 233 V HN -0.064 nan 8.190 nan 0.000 0.444 234 P HA 0.230 nan 4.420 nan 0.000 0.269 234 P C -0.554 176.913 177.300 0.279 0.000 1.215 234 P CA -0.186 63.105 63.100 0.318 0.000 0.780 234 P CB 0.717 32.594 31.700 0.296 0.000 0.898 235 L N 3.316 124.637 121.223 0.165 0.000 2.461 235 L HA 0.147 4.487 4.340 0.000 0.000 0.272 235 L C -0.646 176.101 176.870 -0.204 0.000 1.197 235 L CA 0.104 54.850 54.840 -0.156 0.000 0.836 235 L CB 0.479 42.113 42.059 -0.709 0.000 1.105 235 L HN 0.088 nan 8.230 nan 0.000 0.477 236 V N 5.702 125.371 119.914 -0.408 0.000 2.378 236 V HA 0.334 4.454 4.120 0.000 0.000 0.288 236 V C -0.284 175.524 176.094 -0.477 0.000 1.016 236 V CA -0.756 61.194 62.300 -0.584 0.000 0.840 236 V CB 1.443 32.825 31.823 -0.734 0.000 0.994 236 V HN 0.525 nan 8.190 nan 0.000 0.431 237 V N 4.797 124.491 119.914 -0.367 0.000 2.320 237 V HA 0.311 4.431 4.120 0.000 0.000 0.265 237 V C 0.287 176.232 176.094 -0.248 0.000 1.048 237 V CA -0.254 61.870 62.300 -0.292 0.000 0.865 237 V CB 0.891 32.698 31.823 -0.028 0.000 1.043 237 V HN 0.971 nan 8.190 nan 0.000 0.474 238 E N 4.537 124.506 120.200 -0.386 0.000 2.151 238 E HA 0.428 4.778 4.350 0.000 0.000 0.275 238 E C -1.674 174.733 176.600 -0.322 0.000 0.936 238 E CA -0.652 55.582 56.400 -0.275 0.000 0.777 238 E CB 1.055 30.576 29.700 -0.298 0.000 1.108 238 E HN 0.609 nan 8.360 nan 0.000 0.401 239 Y N 3.464 123.751 120.300 -0.022 0.000 2.334 239 Y HA 0.276 4.826 4.550 -0.000 0.000 0.336 239 Y C -0.069 175.845 175.900 0.023 0.000 0.960 239 Y CA -1.165 56.944 58.100 0.015 0.000 1.164 239 Y CB 1.152 39.660 38.460 0.080 0.000 1.155 239 Y HN 0.286 nan 8.280 nan 0.000 0.478 240 K N 4.386 124.858 120.400 0.119 0.000 2.383 240 K HA 0.239 4.559 4.320 0.000 0.000 0.286 240 K C -0.339 176.321 176.600 0.099 0.000 1.051 240 K CA 0.063 56.410 56.287 0.101 0.000 0.974 240 K CB 0.266 32.796 32.500 0.050 0.000 0.968 240 K HN 0.683 nan 8.250 nan 0.000 0.475 241 I N 3.193 123.810 120.570 0.078 0.000 2.294 241 I HA 0.098 4.268 4.170 0.000 0.000 0.295 241 I C 0.635 176.756 176.117 0.007 0.000 1.098 241 I CA -0.541 60.778 61.300 0.032 0.000 1.277 241 I CB 0.635 38.635 38.000 -0.002 0.000 1.434 241 I HN 0.459 nan 8.210 nan 0.000 0.498 242 A N 4.741 127.566 122.820 0.007 0.000 2.407 242 A HA 0.252 4.572 4.320 0.000 0.000 0.248 242 A C 0.829 178.406 177.584 -0.013 0.000 1.082 242 A CA -0.003 52.038 52.037 0.006 0.000 0.785 242 A CB 0.359 19.363 19.000 0.007 0.000 1.020 242 A HN 0.927 nan 8.150 nan 0.000 0.489 243 D N -0.260 120.134 120.400 -0.009 0.000 4.426 243 D HA -0.267 4.373 4.640 0.000 0.000 0.191 243 D C 1.629 177.912 176.300 -0.027 0.000 0.908 243 D CA 2.471 56.460 54.000 -0.019 0.000 2.019 243 D CB -1.324 39.457 40.800 -0.031 0.000 1.119 243 D HN 0.639 nan 8.370 nan 0.000 0.419 244 M N 1.450 121.014 119.600 -0.059 0.000 2.108 244 M HA -0.076 4.404 4.480 0.000 0.000 0.257 244 M C 1.609 177.869 176.300 -0.066 0.000 1.071 244 M CA 2.593 57.843 55.300 -0.083 0.000 1.093 244 M CB -0.378 32.136 32.600 -0.144 0.000 1.345 244 M HN 0.560 nan 8.290 nan 0.000 0.403 245 G N -0.986 107.781 108.800 -0.055 0.000 2.534 245 G HA2 0.147 4.107 3.960 0.000 0.000 0.142 245 G HA3 0.147 4.107 3.960 0.000 0.000 0.142 245 G C -1.219 173.656 174.900 -0.043 0.000 1.178 245 G CA -0.298 44.730 45.100 -0.119 0.000 1.037 245 G HN 0.639 nan 8.290 nan 0.000 0.474 246 H N -1.487 117.569 119.070 -0.024 0.000 3.094 246 H HA 0.608 5.164 4.556 -0.000 0.000 0.335 246 H C -2.302 172.987 175.328 -0.065 0.000 1.254 246 H CA -0.867 55.164 56.048 -0.028 0.000 1.240 246 H CB 1.550 31.291 29.762 -0.034 0.000 1.936 246 H HN 0.736 nan 8.280 nan 0.000 0.536 247 L N 2.336 123.624 121.223 0.108 0.000 2.287 247 L HA 0.431 4.771 4.340 0.000 0.000 0.287 247 L C -0.369 176.432 176.870 -0.114 0.000 1.022 247 L CA -0.232 54.565 54.840 -0.072 0.000 0.814 247 L CB 1.163 43.127 42.059 -0.158 0.000 1.217 247 L HN 0.602 nan 8.230 nan 0.000 0.420 248 K N 4.170 124.426 120.400 -0.240 0.000 2.221 248 K HA 0.504 4.824 4.320 0.000 0.000 0.258 248 K C -1.649 174.629 176.600 -0.537 0.000 0.944 248 K CA -0.467 55.627 56.287 -0.322 0.000 0.823 248 K CB 1.703 34.042 32.500 -0.268 0.000 1.113 248 K HN 0.342 nan 8.250 nan 0.000 0.431 249 Y N 2.048 122.049 120.300 -0.498 0.000 2.328 249 Y HA 0.293 4.843 4.550 0.000 0.000 0.333 249 Y C -0.827 174.670 175.900 -0.671 0.000 0.958 249 Y CA -0.736 56.934 58.100 -0.717 0.000 1.167 249 Y CB 0.964 38.552 38.460 -1.452 0.000 1.151 249 Y HN 0.433 nan 8.280 nan 0.000 0.470 250 Y N 3.771 123.983 120.300 -0.146 0.000 2.323 250 Y HA 0.540 5.090 4.550 0.000 0.000 0.331 250 Y C -0.559 175.408 175.900 0.113 0.000 1.092 250 Y CA -1.007 57.079 58.100 -0.023 0.000 1.150 250 Y CB 1.375 39.835 38.460 -0.001 0.000 1.200 250 Y HN 0.442 nan 8.280 nan 0.000 0.472 251 L N 3.072 124.468 121.223 0.288 0.000 2.406 251 L HA 0.831 5.171 4.340 0.000 0.000 0.272 251 L C -0.522 176.543 176.870 0.324 0.000 0.980 251 L CA -0.930 54.110 54.840 0.333 0.000 0.831 251 L CB 1.261 43.549 42.059 0.381 0.000 1.253 251 L HN 0.691 nan 8.230 nan 0.000 0.406 252 A N 7.006 129.972 122.820 0.244 0.000 2.440 252 A HA 0.658 4.978 4.320 0.000 0.000 0.251 252 A C -2.376 175.375 177.584 0.279 0.000 1.089 252 A CA -0.815 51.357 52.037 0.224 0.000 0.779 252 A CB -0.670 18.395 19.000 0.108 0.000 1.022 252 A HN 0.605 nan 8.150 nan 0.000 0.492 253 P HA 0.300 nan 4.420 nan 0.000 0.278 253 P C -0.878 176.341 177.300 -0.135 0.000 1.258 253 P CA -0.520 62.510 63.100 -0.116 0.000 0.811 253 P CB 0.717 32.270 31.700 -0.245 0.000 1.063 254 K N 1.457 121.703 120.400 -0.257 0.000 2.281 254 K HA 0.409 4.729 4.320 0.000 0.000 0.272 254 K C 0.263 176.783 176.600 -0.133 0.000 1.048 254 K CA -0.515 55.691 56.287 -0.136 0.000 0.898 254 K CB 0.233 32.669 32.500 -0.107 0.000 1.128 254 K HN 0.466 nan 8.250 nan 0.000 0.460 255 I N -1.626 118.898 120.570 -0.078 0.000 3.205 255 I HA 0.480 4.650 4.170 0.000 0.000 0.310 255 I C 0.015 176.108 176.117 -0.041 0.000 1.089 255 I CA -0.967 60.295 61.300 -0.063 0.000 1.023 255 I CB 1.339 39.313 38.000 -0.044 0.000 1.269 255 I HN 0.351 nan 8.210 nan 0.000 0.512 256 E N 1.339 121.519 120.200 -0.033 0.000 2.214 256 E HA 0.364 4.714 4.350 0.000 0.000 0.274 256 E C -1.399 175.192 176.600 -0.015 0.000 0.977 256 E CA -0.118 56.268 56.400 -0.024 0.000 0.827 256 E CB 1.444 31.130 29.700 -0.024 0.000 1.130 256 E HN 0.764 nan 8.360 nan 0.000 0.394 257 D N 0.000 120.393 120.400 -0.011 0.000 6.856 257 D HA 0.000 4.640 4.640 0.000 0.000 0.175 257 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 257 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 257 D HN 0.000 nan 8.370 nan 0.000 0.683