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 1f28_1_D DATA FIRST_RESID 3 DATA SEQUENCE NAEEQQYLNL VQYIINHGED RPDRTGTGTL SVFAPSPLKF SLRNKTFPLL DATA SEQUENCE TTKRVFIRGV IEELLWFIRG ETDSLKLREK NIHIWDANGS REYLDSIGLT DATA SEQUENCE KRQEGDLGPI YGFQWRHFGA EYIDCKTNYI GQGVDQLANI IQKIRTSPYD DATA SEQUENCE RRLILSAWNP ADLEKMALPP CHMFCQFYVH IPSNNHRPEL SCQLYQRSCD DATA SEQUENCE MGLGVPFNIA SYALLTCMIA HVCDLDPGDF IHVMGDCHIY KDHIEALQQQ DATA SEQUENCE LTRSPRPFPT LSLNRSITDI EDFTLDDFNI QNYHPYETIK MKMSI 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.439 175.510 -0.118 0.000 1.280 3 N CA 0.000 52.916 53.050 -0.223 0.000 0.885 3 N CB 0.000 38.401 38.487 -0.144 0.000 1.341 4 A N 0.927 123.702 122.820 -0.075 0.000 1.930 4 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 4 A C 1.636 179.205 177.584 -0.026 0.000 1.175 4 A CA 1.875 53.888 52.037 -0.040 0.000 0.627 4 A CB -0.649 18.331 19.000 -0.034 0.000 0.815 4 A HN 0.546 nan 8.150 nan 0.000 0.443 5 E N -0.681 119.512 120.200 -0.011 0.000 2.058 5 E HA -0.249 4.101 4.350 -0.001 0.000 0.194 5 E C 2.060 178.781 176.600 0.201 0.000 0.997 5 E CA 1.455 57.887 56.400 0.053 0.000 0.801 5 E CB -0.139 29.723 29.700 0.270 0.000 0.746 5 E HN 0.823 nan 8.360 nan 0.000 0.450 6 E N 0.613 120.922 120.200 0.182 0.000 2.153 6 E HA -0.262 4.088 4.350 -0.001 0.000 0.194 6 E C 2.098 178.830 176.600 0.220 0.000 0.988 6 E CA 0.948 57.521 56.400 0.288 0.000 0.811 6 E CB 0.095 29.845 29.700 0.083 0.000 0.746 6 E HN 0.016 nan 8.360 nan 0.000 0.466 7 Q N 0.748 120.605 119.800 0.095 0.000 2.170 7 Q HA -0.206 4.133 4.340 -0.001 0.000 0.203 7 Q C 1.874 177.915 176.000 0.069 0.000 0.976 7 Q CA 1.810 57.654 55.803 0.068 0.000 0.858 7 Q CB -0.036 28.711 28.738 0.015 0.000 0.907 7 Q HN 0.436 nan 8.270 nan 0.000 0.433 8 Q N -1.374 118.461 119.800 0.057 0.000 2.077 8 Q HA -0.245 4.094 4.340 -0.001 0.000 0.206 8 Q C 1.848 177.889 176.000 0.068 0.000 0.989 8 Q CA 1.867 57.677 55.803 0.011 0.000 0.853 8 Q CB -0.491 28.208 28.738 -0.064 0.000 0.907 8 Q HN 0.576 nan 8.270 nan 0.000 0.418 9 Y N 1.322 121.666 120.300 0.073 0.000 2.114 9 Y HA -0.226 4.324 4.550 -0.001 0.000 0.284 9 Y C 1.885 177.819 175.900 0.057 0.000 1.143 9 Y CA 1.463 59.620 58.100 0.095 0.000 1.135 9 Y CB -0.219 38.350 38.460 0.181 0.000 0.980 9 Y HN -0.004 nan 8.280 nan 0.000 0.499 10 L N 0.390 121.654 121.223 0.069 0.000 2.083 10 L HA -0.263 4.077 4.340 -0.001 0.000 0.209 10 L C 2.023 178.844 176.870 -0.082 0.000 1.083 10 L CA 1.388 56.205 54.840 -0.039 0.000 0.752 10 L CB -0.673 41.430 42.059 0.075 0.000 0.899 10 L HN 0.320 nan 8.230 nan 0.000 0.433 11 N N -0.040 118.636 118.700 -0.040 0.000 2.244 11 N HA -0.142 4.598 4.740 -0.001 0.000 0.183 11 N C 1.735 177.232 175.510 -0.022 0.000 1.016 11 N CA 0.875 53.911 53.050 -0.023 0.000 0.866 11 N CB -0.235 38.238 38.487 -0.023 0.000 0.980 11 N HN 0.161 nan 8.380 nan 0.000 0.430 12 L N 0.815 121.988 121.223 -0.085 0.000 2.056 12 L HA 0.004 4.344 4.340 -0.001 0.000 0.207 12 L C 1.970 178.802 176.870 -0.063 0.000 1.078 12 L CA 1.142 55.943 54.840 -0.066 0.000 0.749 12 L CB -0.668 41.314 42.059 -0.128 0.000 0.901 12 L HN -0.133 nan 8.230 nan 0.000 0.433 13 V N -0.425 119.358 119.914 -0.219 0.000 2.287 13 V HA -0.314 3.806 4.120 -0.001 0.000 0.248 13 V C 2.727 178.779 176.094 -0.070 0.000 1.053 13 V CA 1.853 64.035 62.300 -0.198 0.000 1.027 13 V CB -0.662 30.977 31.823 -0.306 0.000 0.646 13 V HN 0.517 nan 8.190 nan 0.000 0.447 14 Q N -1.074 118.703 119.800 -0.038 0.000 2.084 14 Q HA -0.231 4.109 4.340 -0.001 0.000 0.202 14 Q C 2.104 178.130 176.000 0.043 0.000 0.978 14 Q CA 2.048 57.851 55.803 -0.000 0.000 0.844 14 Q CB -0.564 28.185 28.738 0.017 0.000 0.898 14 Q HN 0.788 nan 8.270 nan 0.000 0.426 15 Y N 0.660 120.952 120.300 -0.013 0.000 2.165 15 Y HA -0.204 4.346 4.550 -0.001 0.000 0.286 15 Y C 2.077 178.014 175.900 0.062 0.000 1.155 15 Y CA 1.549 59.684 58.100 0.059 0.000 1.164 15 Y CB -0.294 38.175 38.460 0.016 0.000 0.978 15 Y HN 0.060 nan 8.280 nan 0.000 0.513 16 I N -0.564 119.996 120.570 -0.016 0.000 2.252 16 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 16 I C 2.322 178.364 176.117 -0.125 0.000 1.102 16 I CA 1.307 62.558 61.300 -0.081 0.000 1.385 16 I CB -0.388 37.605 38.000 -0.011 0.000 1.064 16 I HN 0.210 nan 8.210 nan 0.000 0.414 17 I N 1.107 121.618 120.570 -0.098 0.000 2.163 17 I HA -0.323 3.847 4.170 -0.001 0.000 0.243 17 I C 1.996 178.007 176.117 -0.178 0.000 1.085 17 I CA 1.512 62.750 61.300 -0.103 0.000 1.347 17 I CB -0.410 37.548 38.000 -0.070 0.000 1.044 17 I HN 0.336 nan 8.210 nan 0.000 0.408 18 N N -0.529 118.020 118.700 -0.252 0.000 2.446 18 N HA -0.084 4.656 4.740 -0.001 0.000 0.179 18 N C 1.010 176.034 175.510 -0.809 0.000 1.054 18 N CA 1.097 53.866 53.050 -0.468 0.000 0.905 18 N CB -0.052 38.149 38.487 -0.477 0.000 0.973 18 N HN 0.540 nan 8.380 nan 0.000 0.448 19 H N -1.922 116.912 119.070 -0.392 0.000 3.540 19 H HA 0.308 4.863 4.556 -0.001 0.000 0.259 19 H C 0.917 176.061 175.328 -0.307 0.000 1.197 19 H CA -0.210 55.588 56.048 -0.416 0.000 1.136 19 H CB 0.473 29.802 29.762 -0.722 0.000 1.605 19 H HN 0.001 nan 8.280 nan 0.000 0.657 20 G N 0.877 109.575 108.800 -0.171 0.000 2.554 20 G HA2 0.100 4.060 3.960 -0.001 0.000 0.238 20 G HA3 0.100 4.060 3.960 -0.001 0.000 0.238 20 G C -0.128 174.745 174.900 -0.046 0.000 1.259 20 G CA -0.405 44.650 45.100 -0.075 0.000 0.843 20 G HN 0.324 nan 8.290 nan 0.000 0.582 21 E N 0.381 120.574 120.200 -0.011 0.000 2.354 21 E HA 0.041 4.391 4.350 -0.001 0.000 0.269 21 E C -0.572 176.014 176.600 -0.022 0.000 1.036 21 E CA -0.313 56.080 56.400 -0.011 0.000 0.876 21 E CB 1.262 30.965 29.700 0.005 0.000 1.009 21 E HN 0.389 nan 8.360 nan 0.000 0.416 22 D N 3.296 123.680 120.400 -0.027 0.000 2.339 22 D HA 0.065 4.704 4.640 -0.001 0.000 0.241 22 D C -0.630 175.652 176.300 -0.029 0.000 1.183 22 D CA -0.190 53.791 54.000 -0.031 0.000 0.859 22 D CB 0.301 41.084 40.800 -0.028 0.000 1.067 22 D HN 0.377 nan 8.370 nan 0.000 0.484 23 R N 2.358 122.835 120.500 -0.039 0.000 2.837 23 R HA 0.625 4.964 4.340 -0.001 0.000 0.271 23 R C -2.867 173.409 176.300 -0.040 0.000 0.993 23 R CA -2.075 54.002 56.100 -0.038 0.000 0.931 23 R CB 0.386 30.661 30.300 -0.042 0.000 1.206 23 R HN 0.061 nan 8.270 nan 0.000 0.474 24 P HA 0.080 nan 4.420 nan 0.000 0.267 24 P C -1.087 176.201 177.300 -0.019 0.000 1.209 24 P CA 0.304 63.395 63.100 -0.015 0.000 0.763 24 P CB 0.560 32.255 31.700 -0.008 0.000 0.816 25 D N 0.742 121.140 120.400 -0.003 0.000 2.272 25 D HA 0.188 4.827 4.640 -0.001 0.000 0.247 25 D C 1.340 177.665 176.300 0.041 0.000 0.990 25 D CA -0.744 53.261 54.000 0.009 0.000 0.931 25 D CB 1.204 42.031 40.800 0.044 0.000 1.195 25 D HN 0.205 nan 8.370 nan 0.000 0.477 26 R N 0.044 120.577 120.500 0.055 0.000 2.148 26 R HA -0.075 4.264 4.340 -0.001 0.000 0.227 26 R C 1.059 177.410 176.300 0.086 0.000 1.103 26 R CA 1.525 57.668 56.100 0.071 0.000 0.983 26 R CB -0.787 29.566 30.300 0.089 0.000 0.874 26 R HN 0.423 nan 8.270 nan 0.000 0.451 27 T N -3.282 111.332 114.554 0.100 0.000 3.219 27 T HA 0.319 4.668 4.350 -0.001 0.000 0.249 27 T C 1.402 176.141 174.700 0.065 0.000 1.099 27 T CA 0.148 62.300 62.100 0.086 0.000 0.988 27 T CB 0.491 69.404 68.868 0.076 0.000 0.999 27 T HN 0.514 nan 8.240 nan 0.000 0.550 28 G N 1.397 110.234 108.800 0.061 0.000 2.480 28 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.246 28 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.246 28 G C 0.496 175.425 174.900 0.049 0.000 1.073 28 G CA 0.556 45.683 45.100 0.045 0.000 0.643 28 G HN 0.774 nan 8.290 nan 0.000 0.525 29 T N 1.419 116.015 114.554 0.070 0.000 2.734 29 T HA 0.488 4.837 4.350 -0.001 0.000 0.314 29 T C 1.055 175.808 174.700 0.089 0.000 1.057 29 T CA 0.329 62.480 62.100 0.086 0.000 1.047 29 T CB 1.279 70.225 68.868 0.129 0.000 0.991 29 T HN 1.187 nan 8.240 nan 0.000 0.540 30 G N 0.172 109.012 108.800 0.067 0.000 2.477 30 G HA2 0.601 4.561 3.960 -0.001 0.000 0.304 30 G HA3 0.601 4.561 3.960 -0.001 0.000 0.304 30 G C -0.397 174.498 174.900 -0.009 0.000 1.175 30 G CA -0.611 44.501 45.100 0.021 0.000 0.907 30 G HN 0.948 nan 8.290 nan 0.000 0.509 31 T N -1.834 112.671 114.554 -0.081 0.000 2.923 31 T HA 0.605 4.954 4.350 -0.001 0.000 0.311 31 T C -0.785 173.859 174.700 -0.094 0.000 1.183 31 T CA -0.806 61.195 62.100 -0.165 0.000 1.020 31 T CB 1.455 70.102 68.868 -0.368 0.000 1.165 31 T HN 0.361 nan 8.240 nan 0.000 0.482 32 L N 2.237 123.422 121.223 -0.064 0.000 2.307 32 L HA 0.761 5.101 4.340 -0.001 0.000 0.284 32 L C 0.119 176.985 176.870 -0.005 0.000 1.023 32 L CA -0.728 54.090 54.840 -0.038 0.000 0.810 32 L CB 1.801 43.837 42.059 -0.039 0.000 1.231 32 L HN 0.924 nan 8.230 nan 0.000 0.423 33 S N 2.620 118.326 115.700 0.009 0.000 2.549 33 S HA 0.792 5.262 4.470 -0.001 0.000 0.280 33 S C -1.208 173.440 174.600 0.081 0.000 1.109 33 S CA -0.502 57.735 58.200 0.062 0.000 0.905 33 S CB 2.005 65.241 63.200 0.059 0.000 1.081 33 S HN 0.242 nan 8.310 nan 0.000 0.477 34 V N 4.197 124.185 119.914 0.123 0.000 2.709 34 V HA 0.599 4.718 4.120 -0.001 0.000 0.308 34 V C -1.008 175.212 176.094 0.210 0.000 1.062 34 V CA -0.772 61.626 62.300 0.164 0.000 0.901 34 V CB 1.716 33.657 31.823 0.197 0.000 1.003 34 V HN 0.873 nan 8.190 nan 0.000 0.425 35 F N 4.134 124.117 119.950 0.055 0.000 2.420 35 F HA 0.712 5.239 4.527 -0.001 0.000 0.342 35 F C 0.718 176.534 175.800 0.026 0.000 1.113 35 F CA -0.140 57.884 58.000 0.040 0.000 1.059 35 F CB 1.261 40.286 39.000 0.041 0.000 1.128 35 F HN 0.920 nan 8.300 nan 0.000 0.475 36 A N 4.832 127.233 122.820 -0.698 0.000 2.519 36 A HA -0.142 4.177 4.320 -0.001 0.000 0.297 36 A C -2.370 175.045 177.584 -0.282 0.000 1.472 36 A CA 0.306 51.981 52.037 -0.603 0.000 0.739 36 A CB -2.657 15.890 19.000 -0.756 0.000 1.096 36 A HN 0.550 nan 8.150 nan 0.000 0.414 37 P HA 0.378 nan 4.420 nan 0.000 0.276 37 P C 0.229 177.408 177.300 -0.203 0.000 1.261 37 P CA -0.338 62.655 63.100 -0.178 0.000 0.800 37 P CB 0.505 32.120 31.700 -0.141 0.000 1.066 38 S N 1.401 116.977 115.700 -0.206 0.000 2.549 38 S HA 0.156 4.626 4.470 -0.001 0.000 0.286 38 S C -1.938 172.549 174.600 -0.188 0.000 1.314 38 S CA -0.355 57.733 58.200 -0.187 0.000 1.062 38 S CB -0.993 62.096 63.200 -0.185 0.000 0.865 38 S HN 0.379 nan 8.310 nan 0.000 0.498 39 P HA 0.111 nan 4.420 nan 0.000 0.267 39 P C -0.668 176.513 177.300 -0.198 0.000 1.200 39 P CA -0.038 62.947 63.100 -0.190 0.000 0.772 39 P CB 0.363 31.959 31.700 -0.174 0.000 0.855 40 L N 2.455 123.563 121.223 -0.193 0.000 2.334 40 L HA 0.452 4.792 4.340 -0.001 0.000 0.277 40 L C 0.674 177.333 176.870 -0.351 0.000 1.075 40 L CA -0.399 54.301 54.840 -0.234 0.000 0.804 40 L CB 0.810 42.855 42.059 -0.023 0.000 1.174 40 L HN 0.330 nan 8.230 nan 0.000 0.438 41 K N 2.434 122.489 120.400 -0.576 0.000 2.397 41 K HA 0.598 4.917 4.320 -0.001 0.000 0.253 41 K C -1.769 174.418 176.600 -0.689 0.000 0.932 41 K CA -0.466 55.546 56.287 -0.459 0.000 0.795 41 K CB 1.472 33.812 32.500 -0.266 0.000 1.159 41 K HN 0.254 nan 8.250 nan 0.000 0.424 42 F N 1.450 121.419 119.950 0.031 0.000 2.536 42 F HA 0.275 4.802 4.527 -0.000 0.000 0.322 42 F C 0.283 176.149 175.800 0.110 0.000 1.144 42 F CA -0.813 57.251 58.000 0.106 0.000 0.924 42 F CB 2.205 41.279 39.000 0.123 0.000 1.181 42 F HN 0.311 nan 8.300 nan 0.000 0.438 43 S N 3.019 118.867 115.700 0.247 0.000 2.528 43 S HA 0.356 4.825 4.470 -0.001 0.000 0.277 43 S C 0.355 175.077 174.600 0.204 0.000 1.297 43 S CA -0.520 57.793 58.200 0.189 0.000 1.052 43 S CB 0.412 63.696 63.200 0.140 0.000 0.917 43 S HN 0.550 nan 8.310 nan 0.000 0.492 44 L N 4.766 126.098 121.223 0.181 0.000 2.700 44 L HA 0.358 4.698 4.340 -0.001 0.000 0.234 44 L C 1.150 178.107 176.870 0.147 0.000 1.156 44 L CA 0.429 55.367 54.840 0.163 0.000 0.946 44 L CB -1.142 41.019 42.059 0.170 0.000 1.216 44 L HN 0.609 nan 8.230 nan 0.000 0.493 45 R N 0.808 121.388 120.500 0.133 0.000 2.641 45 R HA 0.149 4.488 4.340 -0.001 0.000 0.269 45 R C 0.472 176.836 176.300 0.107 0.000 1.074 45 R CA -0.297 55.868 56.100 0.108 0.000 1.133 45 R CB 0.210 30.566 30.300 0.093 0.000 1.029 45 R HN 0.161 nan 8.270 nan 0.000 0.488 46 N N 1.548 120.299 118.700 0.084 0.000 2.741 46 N HA -0.219 4.520 4.740 -0.001 0.000 0.250 46 N C -0.727 174.840 175.510 0.095 0.000 1.115 46 N CA 1.516 54.614 53.050 0.080 0.000 0.724 46 N CB -0.857 37.681 38.487 0.085 0.000 1.090 46 N HN 0.785 nan 8.380 nan 0.000 0.558 47 K N -3.278 117.183 120.400 0.101 0.000 3.472 47 K HA -0.191 4.128 4.320 -0.001 0.000 0.315 47 K C -0.307 176.384 176.600 0.152 0.000 1.320 47 K CA 1.504 57.858 56.287 0.111 0.000 0.962 47 K CB -1.968 30.582 32.500 0.084 0.000 1.251 47 K HN 0.402 nan 8.250 nan 0.000 0.443 48 T N 1.064 115.718 114.554 0.166 0.000 2.934 48 T HA 0.198 4.547 4.350 -0.001 0.000 0.306 48 T C -0.281 174.542 174.700 0.206 0.000 1.042 48 T CA 0.248 62.472 62.100 0.207 0.000 1.145 48 T CB 0.253 69.257 68.868 0.227 0.000 0.982 48 T HN 0.221 nan 8.240 nan 0.000 0.544 49 F N 5.697 125.643 119.950 -0.007 0.000 2.539 49 F HA 0.425 4.951 4.527 -0.001 0.000 0.328 49 F C -2.332 173.191 175.800 -0.462 0.000 1.148 49 F CA -2.955 54.941 58.000 -0.173 0.000 0.940 49 F CB 2.051 40.960 39.000 -0.151 0.000 1.194 49 F HN 0.330 nan 8.300 nan 0.000 0.438 50 P HA -0.001 nan 4.420 nan 0.000 0.251 50 P C -0.568 175.841 177.300 -1.484 0.000 1.624 50 P CA 0.324 62.302 63.100 -1.870 0.000 0.907 50 P CB -0.377 30.450 31.700 -1.456 0.000 1.867 51 L N 1.179 121.821 121.223 -0.970 0.000 2.260 51 L HA 0.223 4.563 4.340 -0.001 0.000 0.289 51 L C -0.053 176.790 176.870 -0.045 0.000 1.057 51 L CA -0.915 53.644 54.840 -0.468 0.000 0.811 51 L CB 0.054 41.881 42.059 -0.386 0.000 1.184 51 L HN -0.090 nan 8.230 nan 0.000 0.429 52 L N 3.957 125.150 121.223 -0.049 0.000 2.573 52 L HA -0.018 4.322 4.340 -0.001 0.000 0.290 52 L C 1.655 178.735 176.870 0.350 0.000 1.247 52 L CA 1.329 56.272 54.840 0.171 0.000 0.876 52 L CB 0.442 42.447 42.059 -0.089 0.000 1.123 52 L HN 0.898 nan 8.230 nan 0.000 0.505 53 T N -3.940 110.809 114.554 0.324 0.000 3.018 53 T HA -0.039 4.310 4.350 -0.001 0.000 0.246 53 T C 1.343 176.200 174.700 0.263 0.000 1.026 53 T CA 0.487 62.749 62.100 0.270 0.000 1.081 53 T CB -0.305 68.706 68.868 0.237 0.000 0.970 53 T HN 0.644 nan 8.240 nan 0.000 0.475 54 T N -0.537 114.118 114.554 0.169 0.000 3.155 54 T HA 0.173 4.523 4.350 -0.001 0.000 0.264 54 T C 0.376 175.097 174.700 0.034 0.000 1.160 54 T CA 0.211 62.312 62.100 0.002 0.000 1.075 54 T CB -0.368 68.442 68.868 -0.096 0.000 0.921 54 T HN 0.585 nan 8.240 nan 0.000 0.533 55 K N 0.351 120.812 120.400 0.102 0.000 2.557 55 K HA 0.449 4.769 4.320 -0.001 0.000 0.261 55 K C -1.169 175.494 176.600 0.105 0.000 0.932 55 K CA -0.933 55.401 56.287 0.079 0.000 0.829 55 K CB 1.886 34.405 32.500 0.032 0.000 1.358 55 K HN 0.030 nan 8.250 nan 0.000 0.430 56 R N 2.449 123.008 120.500 0.097 0.000 2.449 56 R HA 0.216 4.556 4.340 -0.001 0.000 0.296 56 R C -1.256 175.129 176.300 0.143 0.000 1.047 56 R CA -0.055 56.128 56.100 0.140 0.000 1.018 56 R CB 0.631 30.991 30.300 0.100 0.000 0.962 56 R HN 0.282 nan 8.270 nan 0.000 0.428 57 V N 7.202 127.242 119.914 0.210 0.000 2.350 57 V HA 0.192 4.311 4.120 -0.001 0.000 0.285 57 V C -0.224 175.974 176.094 0.174 0.000 1.014 57 V CA -0.623 61.672 62.300 -0.009 0.000 0.831 57 V CB 1.133 32.799 31.823 -0.262 0.000 1.000 57 V HN 0.758 nan 8.190 nan 0.000 0.433 58 F N 5.134 125.173 119.950 0.147 0.000 2.574 58 F HA 0.043 4.569 4.527 -0.001 0.000 0.332 58 F C 1.439 177.329 175.800 0.149 0.000 1.289 58 F CA -0.165 57.946 58.000 0.184 0.000 1.029 58 F CB 0.510 39.655 39.000 0.241 0.000 1.346 58 F HN 0.614 nan 8.300 nan 0.000 0.647 59 I N 4.560 125.120 120.570 -0.017 0.000 2.394 59 I HA -0.225 3.945 4.170 -0.001 0.000 0.251 59 I C 2.539 178.455 176.117 -0.335 0.000 1.136 59 I CA 1.457 62.651 61.300 -0.177 0.000 1.425 59 I CB -0.519 37.336 38.000 -0.242 0.000 1.079 59 I HN 0.610 nan 8.210 nan 0.000 0.425 60 R N 0.341 120.519 120.500 -0.536 0.000 2.096 60 R HA -0.174 4.165 4.340 -0.001 0.000 0.240 60 R C 2.290 178.255 176.300 -0.559 0.000 1.139 60 R CA 1.887 57.631 56.100 -0.593 0.000 0.952 60 R CB -1.035 28.806 30.300 -0.765 0.000 0.854 60 R HN 0.482 nan 8.270 nan 0.000 0.436 61 G N -0.189 108.204 108.800 -0.678 0.000 2.422 61 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.218 61 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.218 61 G C 1.406 176.138 174.900 -0.279 0.000 1.140 61 G CA 0.695 45.559 45.100 -0.394 0.000 0.775 61 G HN 0.237 nan 8.290 nan 0.000 0.545 62 V N 1.110 120.910 119.914 -0.189 0.000 2.295 62 V HA -0.146 3.974 4.120 -0.001 0.000 0.246 62 V C 2.772 178.704 176.094 -0.269 0.000 1.049 62 V CA 1.547 63.766 62.300 -0.135 0.000 1.024 62 V CB -0.339 31.460 31.823 -0.040 0.000 0.648 62 V HN 0.395 nan 8.190 nan 0.000 0.447 63 I N -0.354 119.995 120.570 -0.368 0.000 2.252 63 I HA -0.208 3.961 4.170 -0.001 0.000 0.245 63 I C 2.590 178.499 176.117 -0.346 0.000 1.102 63 I CA 1.372 62.376 61.300 -0.493 0.000 1.385 63 I CB -0.311 37.282 38.000 -0.679 0.000 1.064 63 I HN 0.296 nan 8.210 nan 0.000 0.414 64 E N 0.967 120.986 120.200 -0.302 0.000 2.077 64 E HA -0.267 4.083 4.350 -0.001 0.000 0.193 64 E C 2.020 178.476 176.600 -0.240 0.000 0.989 64 E CA 1.373 57.631 56.400 -0.237 0.000 0.800 64 E CB -0.111 29.432 29.700 -0.263 0.000 0.746 64 E HN 0.399 nan 8.360 nan 0.000 0.452 65 E N -0.090 119.912 120.200 -0.328 0.000 2.051 65 E HA -0.187 4.163 4.350 -0.001 0.000 0.192 65 E C 2.191 178.465 176.600 -0.542 0.000 0.991 65 E CA 0.887 57.023 56.400 -0.441 0.000 0.799 65 E CB -0.201 29.232 29.700 -0.446 0.000 0.748 65 E HN 0.288 nan 8.360 nan 0.000 0.449 66 L N 0.448 121.444 121.223 -0.378 0.000 2.046 66 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 66 L C 2.414 179.302 176.870 0.030 0.000 1.077 66 L CA 0.716 55.474 54.840 -0.137 0.000 0.747 66 L CB -0.155 41.846 42.059 -0.096 0.000 0.896 66 L HN 0.280 nan 8.230 nan 0.000 0.432 67 L N -1.256 119.965 121.223 -0.004 0.000 2.083 67 L HA -0.236 4.103 4.340 -0.001 0.000 0.209 67 L C 2.046 179.029 176.870 0.188 0.000 1.083 67 L CA 1.756 56.660 54.840 0.107 0.000 0.752 67 L CB -1.143 40.962 42.059 0.077 0.000 0.899 67 L HN 0.447 nan 8.230 nan 0.000 0.433 68 W N -0.478 120.762 121.300 -0.100 0.000 2.355 68 W HA -0.250 4.410 4.660 -0.001 0.000 0.309 68 W C 2.310 178.852 176.519 0.039 0.000 1.206 68 W CA 1.295 58.596 57.345 -0.074 0.000 1.284 68 W CB -0.389 28.958 29.460 -0.188 0.000 1.145 68 W HN 0.081 nan 8.180 nan 0.000 0.502 69 F N 0.672 120.669 119.950 0.079 0.000 2.095 69 F HA -0.200 4.326 4.527 -0.001 0.000 0.298 69 F C 2.342 178.123 175.800 -0.031 0.000 1.104 69 F CA 1.428 59.294 58.000 -0.223 0.000 1.232 69 F CB -1.560 37.195 39.000 -0.409 0.000 0.987 69 F HN -0.136 nan 8.300 nan 0.000 0.475 70 I N -0.329 120.457 120.570 0.361 0.000 2.335 70 I HA -0.288 3.882 4.170 -0.001 0.000 0.251 70 I C 2.197 178.443 176.117 0.215 0.000 1.129 70 I CA 1.264 62.762 61.300 0.330 0.000 1.402 70 I CB -0.392 37.784 38.000 0.294 0.000 1.069 70 I HN 0.074 nan 8.210 nan 0.000 0.424 71 R N 0.645 121.244 120.500 0.165 0.000 2.307 71 R HA 0.063 4.403 4.340 -0.001 0.000 0.199 71 R C 1.403 177.775 176.300 0.120 0.000 1.000 71 R CA 0.665 56.845 56.100 0.134 0.000 1.023 71 R CB 0.008 30.384 30.300 0.127 0.000 0.908 71 R HN 0.505 nan 8.270 nan 0.000 0.473 72 G N 1.562 110.412 108.800 0.084 0.000 2.143 72 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.248 72 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.248 72 G C -0.236 174.685 174.900 0.034 0.000 0.991 72 G CA 0.031 45.195 45.100 0.106 0.000 0.689 72 G HN 0.392 nan 8.290 nan 0.000 0.522 73 E N -0.174 119.907 120.200 -0.199 0.000 2.373 73 E HA 0.506 4.856 4.350 -0.001 0.000 0.263 73 E C 1.303 177.466 176.600 -0.728 0.000 1.073 73 E CA 0.482 56.668 56.400 -0.356 0.000 0.894 73 E CB 0.579 30.068 29.700 -0.353 0.000 1.008 73 E HN 0.439 nan 8.360 nan 0.000 0.420 74 T N -1.982 112.364 114.554 -0.347 0.000 3.262 74 T HA 0.051 4.400 4.350 -0.001 0.000 0.300 74 T C -0.308 174.423 174.700 0.052 0.000 0.959 74 T CA -0.582 61.337 62.100 -0.303 0.000 0.936 74 T CB 0.223 69.005 68.868 -0.143 0.000 1.169 74 T HN 0.221 nan 8.240 nan 0.000 0.532 75 D N 2.428 122.967 120.400 0.232 0.000 2.347 75 D HA 0.317 4.957 4.640 -0.001 0.000 0.235 75 D C 1.482 178.029 176.300 0.412 0.000 1.149 75 D CA -0.071 54.097 54.000 0.279 0.000 0.850 75 D CB 1.796 42.719 40.800 0.205 0.000 1.061 75 D HN 0.239 nan 8.370 nan 0.000 0.487 76 S N 3.454 119.301 115.700 0.246 0.000 2.474 76 S HA -0.104 4.366 4.470 -0.001 0.000 0.235 76 S C 2.023 176.610 174.600 -0.021 0.000 0.997 76 S CA 0.242 58.482 58.200 0.067 0.000 0.949 76 S CB -0.316 62.940 63.200 0.094 0.000 0.766 76 S HN 0.600 nan 8.310 nan 0.000 0.517 77 L N -0.042 121.207 121.223 0.043 0.000 2.201 77 L HA 0.012 4.352 4.340 -0.001 0.000 0.212 77 L C 2.588 179.440 176.870 -0.029 0.000 1.105 77 L CA 0.953 55.797 54.840 0.007 0.000 0.775 77 L CB -0.401 41.680 42.059 0.037 0.000 0.913 77 L HN 0.216 nan 8.230 nan 0.000 0.440 78 K N -0.147 120.255 120.400 0.003 0.000 2.147 78 K HA -0.123 4.197 4.320 -0.001 0.000 0.205 78 K C 1.797 178.289 176.600 -0.180 0.000 1.049 78 K CA 1.100 57.377 56.287 -0.017 0.000 0.936 78 K CB -0.149 32.439 32.500 0.147 0.000 0.722 78 K HN 0.045 nan 8.250 nan 0.000 0.446 79 L N -0.213 120.803 121.223 -0.345 0.000 2.168 79 L HA 0.130 4.470 4.340 -0.001 0.000 0.203 79 L C 2.173 178.847 176.870 -0.326 0.000 1.078 79 L CA 1.269 55.848 54.840 -0.434 0.000 0.780 79 L CB -0.553 41.123 42.059 -0.639 0.000 0.939 79 L HN 0.064 nan 8.230 nan 0.000 0.451 80 R N 0.159 120.492 120.500 -0.278 0.000 2.081 80 R HA -0.174 4.166 4.340 -0.001 0.000 0.235 80 R C 1.964 178.134 176.300 -0.217 0.000 1.131 80 R CA 1.487 57.397 56.100 -0.317 0.000 0.960 80 R CB -0.049 30.159 30.300 -0.154 0.000 0.856 80 R HN 0.398 nan 8.270 nan 0.000 0.436 81 E N 0.043 120.167 120.200 -0.126 0.000 2.331 81 E HA -0.177 4.172 4.350 -0.001 0.000 0.199 81 E C 0.748 177.302 176.600 -0.077 0.000 1.008 81 E CA 1.029 57.387 56.400 -0.070 0.000 0.843 81 E CB 0.139 29.814 29.700 -0.041 0.000 0.761 81 E HN 0.334 nan 8.360 nan 0.000 0.507 82 K N 0.274 120.598 120.400 -0.127 0.000 2.498 82 K HA 0.135 4.455 4.320 -0.001 0.000 0.207 82 K C -0.217 176.323 176.600 -0.100 0.000 1.033 82 K CA -0.157 56.068 56.287 -0.104 0.000 1.138 82 K CB 0.340 32.763 32.500 -0.127 0.000 0.860 82 K HN -0.012 nan 8.250 nan 0.000 0.490 83 N N 1.239 119.857 118.700 -0.136 0.000 2.747 83 N HA -0.162 4.577 4.740 -0.001 0.000 0.249 83 N C -1.231 174.201 175.510 -0.131 0.000 1.107 83 N CA 0.501 53.508 53.050 -0.071 0.000 0.707 83 N CB -0.903 37.654 38.487 0.117 0.000 1.054 83 N HN 0.277 nan 8.380 nan 0.000 0.555 84 I N 0.034 120.382 120.570 -0.371 0.000 2.382 84 I HA 0.197 4.366 4.170 -0.001 0.000 0.285 84 I C 0.343 176.201 176.117 -0.431 0.000 1.007 84 I CA -0.568 60.584 61.300 -0.247 0.000 1.142 84 I CB 1.153 39.006 38.000 -0.246 0.000 1.289 84 I HN 0.186 nan 8.210 nan 0.000 0.453 85 H N 5.295 124.326 119.070 -0.064 0.000 2.755 85 H HA 0.162 4.718 4.556 -0.001 0.000 0.273 85 H C 1.944 177.218 175.328 -0.091 0.000 1.055 85 H CA -0.100 55.911 56.048 -0.061 0.000 1.191 85 H CB 0.322 30.054 29.762 -0.050 0.000 1.536 85 H HN 0.691 nan 8.280 nan 0.000 0.529 86 I N -1.970 118.543 120.570 -0.096 0.000 2.315 86 I HA -0.231 3.938 4.170 -0.001 0.000 0.251 86 I C 1.086 177.034 176.117 -0.281 0.000 1.125 86 I CA 1.630 62.779 61.300 -0.253 0.000 1.392 86 I CB -0.173 37.560 38.000 -0.444 0.000 1.065 86 I HN 0.168 nan 8.210 nan 0.000 0.424 87 W N 1.462 122.704 121.300 -0.096 0.000 3.211 87 W HA 0.103 4.762 4.660 -0.001 0.000 0.292 87 W C 1.799 178.304 176.519 -0.023 0.000 1.268 87 W CA -0.301 57.016 57.345 -0.047 0.000 1.702 87 W CB 0.057 29.483 29.460 -0.057 0.000 1.092 87 W HN 0.097 nan 8.180 nan 0.000 0.643 88 D N 0.603 121.107 120.400 0.173 0.000 2.123 88 D HA -0.207 4.433 4.640 -0.001 0.000 0.196 88 D C 2.246 178.612 176.300 0.110 0.000 0.992 88 D CA 1.896 55.980 54.000 0.139 0.000 0.833 88 D CB -0.712 40.170 40.800 0.137 0.000 0.954 88 D HN 0.115 nan 8.370 nan 0.000 0.455 89 A N 0.675 123.525 122.820 0.050 0.000 1.877 89 A HA -0.184 4.135 4.320 -0.001 0.000 0.216 89 A C 1.968 179.526 177.584 -0.044 0.000 1.186 89 A CA 1.634 53.666 52.037 -0.007 0.000 0.620 89 A CB -0.760 18.190 19.000 -0.083 0.000 0.822 89 A HN 0.182 nan 8.150 nan 0.000 0.443 90 N N -0.542 118.125 118.700 -0.054 0.000 2.512 90 N HA 0.055 4.795 4.740 -0.001 0.000 0.183 90 N C 1.339 176.994 175.510 0.242 0.000 1.073 90 N CA 0.859 53.842 53.050 -0.112 0.000 0.911 90 N CB -0.023 38.497 38.487 0.055 0.000 0.964 90 N HN 0.466 nan 8.380 nan 0.000 0.447 91 G N -0.667 108.274 108.800 0.235 0.000 3.126 91 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.224 91 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.224 91 G C 0.197 175.207 174.900 0.183 0.000 1.142 91 G CA -0.233 44.997 45.100 0.217 0.000 0.759 91 G HN 0.308 nan 8.290 nan 0.000 0.550 92 S N -0.076 115.736 115.700 0.187 0.000 2.572 92 S HA 0.233 4.703 4.470 -0.001 0.000 0.279 92 S C 1.476 176.166 174.600 0.150 0.000 1.341 92 S CA -0.241 58.050 58.200 0.152 0.000 1.043 92 S CB 2.011 65.293 63.200 0.137 0.000 0.887 92 S HN 0.238 nan 8.310 nan 0.000 0.516 93 R N 1.586 122.147 120.500 0.101 0.000 2.096 93 R HA -0.213 4.127 4.340 -0.001 0.000 0.240 93 R C 2.177 178.519 176.300 0.071 0.000 1.139 93 R CA 2.460 58.603 56.100 0.073 0.000 0.952 93 R CB -0.938 29.394 30.300 0.053 0.000 0.854 93 R HN 0.948 nan 8.270 nan 0.000 0.436 94 E N -1.294 118.957 120.200 0.085 0.000 2.058 94 E HA -0.273 4.076 4.350 -0.001 0.000 0.194 94 E C 1.809 178.464 176.600 0.091 0.000 0.997 94 E CA 1.472 57.919 56.400 0.078 0.000 0.801 94 E CB -0.388 29.364 29.700 0.086 0.000 0.746 94 E HN 0.530 nan 8.360 nan 0.000 0.450 95 Y N 0.702 121.026 120.300 0.039 0.000 2.145 95 Y HA -0.205 4.345 4.550 -0.001 0.000 0.286 95 Y C 1.994 177.919 175.900 0.041 0.000 1.145 95 Y CA 1.347 59.474 58.100 0.045 0.000 1.148 95 Y CB -0.368 38.130 38.460 0.062 0.000 0.981 95 Y HN 0.091 nan 8.280 nan 0.000 0.507 96 L N 0.533 121.766 121.223 0.017 0.000 2.043 96 L HA -0.267 4.073 4.340 -0.001 0.000 0.212 96 L C 2.056 178.853 176.870 -0.121 0.000 1.075 96 L CA 2.044 56.852 54.840 -0.055 0.000 0.752 96 L CB -1.196 40.890 42.059 0.045 0.000 0.891 96 L HN 0.214 nan 8.230 nan 0.000 0.432 97 D N -1.231 119.124 120.400 -0.075 0.000 2.144 97 D HA -0.128 4.512 4.640 -0.001 0.000 0.200 97 D C 2.357 178.591 176.300 -0.110 0.000 0.978 97 D CA 1.392 55.350 54.000 -0.069 0.000 0.833 97 D CB -0.157 40.625 40.800 -0.030 0.000 0.961 97 D HN 0.423 nan 8.370 nan 0.000 0.470 98 S N 0.432 116.035 115.700 -0.163 0.000 2.469 98 S HA -0.126 4.344 4.470 -0.001 0.000 0.238 98 S C 1.736 176.205 174.600 -0.218 0.000 0.998 98 S CA 0.521 58.615 58.200 -0.175 0.000 0.957 98 S CB -0.670 62.421 63.200 -0.182 0.000 0.764 98 S HN 0.528 nan 8.310 nan 0.000 0.514 99 I N -3.562 116.841 120.570 -0.278 0.000 3.927 99 I HA 0.644 4.814 4.170 -0.001 0.000 0.332 99 I C 1.158 177.198 176.117 -0.128 0.000 1.485 99 I CA -0.139 61.034 61.300 -0.213 0.000 1.131 99 I CB -0.131 37.704 38.000 -0.275 0.000 1.092 99 I HN 0.256 nan 8.210 nan 0.000 0.410 100 G N 2.275 111.011 108.800 -0.106 0.000 2.148 100 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.254 100 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.254 100 G C 0.164 175.030 174.900 -0.057 0.000 0.981 100 G CA 0.196 45.255 45.100 -0.069 0.000 0.670 100 G HN 0.440 nan 8.290 nan 0.000 0.528 101 L N 2.219 123.403 121.223 -0.065 0.000 2.865 101 L HA 0.241 4.580 4.340 -0.001 0.000 0.233 101 L C 2.201 179.056 176.870 -0.025 0.000 1.320 101 L CA 0.339 55.154 54.840 -0.041 0.000 1.225 101 L CB -0.125 41.912 42.059 -0.038 0.000 1.542 101 L HN 0.380 nan 8.230 nan 0.000 0.432 102 T N -3.618 110.922 114.554 -0.024 0.000 3.007 102 T HA -0.144 4.206 4.350 -0.001 0.000 0.270 102 T C 1.395 176.092 174.700 -0.005 0.000 1.107 102 T CA 0.921 63.013 62.100 -0.014 0.000 1.118 102 T CB -0.063 68.796 68.868 -0.015 0.000 0.889 102 T HN 0.320 nan 8.240 nan 0.000 0.506 103 K N -0.001 120.396 120.400 -0.005 0.000 2.399 103 K HA 0.335 4.654 4.320 -0.001 0.000 0.204 103 K C 0.383 176.987 176.600 0.007 0.000 1.023 103 K CA -0.451 55.836 56.287 -0.000 0.000 1.127 103 K CB 0.558 33.056 32.500 -0.004 0.000 0.856 103 K HN 0.072 nan 8.250 nan 0.000 0.514 104 R N 1.912 122.419 120.500 0.012 0.000 2.265 104 R HA 0.097 4.436 4.340 -0.001 0.000 0.314 104 R C -0.278 176.042 176.300 0.032 0.000 1.053 104 R CA -0.153 55.962 56.100 0.026 0.000 0.931 104 R CB 0.492 30.810 30.300 0.029 0.000 1.024 104 R HN -0.046 nan 8.270 nan 0.000 0.457 105 Q N 2.180 122.001 119.800 0.034 0.000 2.392 105 Q HA -0.017 4.322 4.340 -0.001 0.000 0.262 105 Q C -0.420 175.611 176.000 0.052 0.000 1.003 105 Q CA 0.228 56.053 55.803 0.036 0.000 0.888 105 Q CB 0.654 29.410 28.738 0.031 0.000 1.260 105 Q HN 0.676 nan 8.270 nan 0.000 0.435 106 E N -0.239 119.993 120.200 0.054 0.000 2.452 106 E HA 0.124 4.474 4.350 -0.001 0.000 0.261 106 E C 0.648 177.294 176.600 0.077 0.000 0.987 106 E CA 0.894 57.336 56.400 0.070 0.000 0.926 106 E CB 0.027 29.766 29.700 0.065 0.000 0.934 106 E HN 0.768 nan 8.360 nan 0.000 0.452 107 G N 4.190 113.048 108.800 0.096 0.000 2.241 107 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.244 107 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.244 107 G C 0.122 175.084 174.900 0.102 0.000 0.998 107 G CA 0.203 45.364 45.100 0.102 0.000 0.621 107 G HN 0.694 nan 8.290 nan 0.000 0.519 108 D N 1.309 121.763 120.400 0.090 0.000 2.435 108 D HA 0.389 5.029 4.640 -0.001 0.000 0.230 108 D C 1.881 178.214 176.300 0.055 0.000 1.215 108 D CA -0.330 53.725 54.000 0.092 0.000 0.947 108 D CB -0.052 40.808 40.800 0.099 0.000 1.048 108 D HN 0.324 nan 8.370 nan 0.000 0.512 109 L N 2.757 123.985 121.223 0.008 0.000 2.622 109 L HA 0.133 4.472 4.340 -0.001 0.000 0.233 109 L C 1.599 178.347 176.870 -0.205 0.000 1.156 109 L CA 0.379 55.175 54.840 -0.074 0.000 0.866 109 L CB -0.823 41.128 42.059 -0.180 0.000 0.980 109 L HN 0.587 nan 8.230 nan 0.000 0.448 110 G N 0.549 109.178 108.800 -0.285 0.000 2.660 110 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.215 110 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.215 110 G C -2.634 171.531 174.900 -1.225 0.000 1.345 110 G CA -0.463 44.192 45.100 -0.741 0.000 0.877 110 G HN 0.026 nan 8.290 nan 0.000 0.549 111 P HA 0.324 nan 4.420 nan 0.000 0.225 111 P C 0.736 177.689 177.300 -0.578 0.000 1.813 111 P CA -0.070 62.285 63.100 -1.241 0.000 1.013 111 P CB -0.872 30.040 31.700 -1.313 0.000 1.961 112 I N -2.403 117.870 120.570 -0.494 0.000 3.932 112 I HA 0.226 4.396 4.170 -0.001 0.000 0.256 112 I C 1.623 177.495 176.117 -0.409 0.000 1.408 112 I CA -1.001 60.017 61.300 -0.469 0.000 0.882 112 I CB -0.432 37.297 38.000 -0.451 0.000 1.657 112 I HN -0.088 nan 8.210 nan 0.000 0.733 113 Y N 1.450 121.481 120.300 -0.448 0.000 1.931 113 Y HA -0.317 4.233 4.550 -0.001 0.000 0.240 113 Y C 2.703 178.049 175.900 -0.925 0.000 1.189 113 Y CA 2.523 60.120 58.100 -0.838 0.000 1.059 113 Y CB -1.788 35.797 38.460 -1.459 0.000 0.880 113 Y HN 0.749 nan 8.280 nan 0.000 0.507 114 G N -1.034 107.421 108.800 -0.575 0.000 2.513 114 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.219 114 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.219 114 G C 1.624 176.482 174.900 -0.070 0.000 1.160 114 G CA 1.180 46.084 45.100 -0.327 0.000 0.767 114 G HN 0.467 nan 8.290 nan 0.000 0.571 115 F N 1.163 120.997 119.950 -0.193 0.000 2.134 115 F HA -0.071 4.456 4.527 -0.001 0.000 0.299 115 F C 2.885 178.669 175.800 -0.026 0.000 1.097 115 F CA 1.883 59.844 58.000 -0.066 0.000 1.264 115 F CB 0.025 38.918 39.000 -0.177 0.000 1.001 115 F HN 0.087 nan 8.300 nan 0.000 0.479 116 Q N -0.460 119.354 119.800 0.023 0.000 2.079 116 Q HA -0.186 4.154 4.340 -0.001 0.000 0.200 116 Q C 2.098 178.269 176.000 0.285 0.000 0.974 116 Q CA 1.472 57.304 55.803 0.050 0.000 0.840 116 Q CB -1.015 27.785 28.738 0.105 0.000 0.898 116 Q HN 0.533 nan 8.270 nan 0.000 0.430 117 W N 1.350 122.673 121.300 0.039 0.000 2.342 117 W HA -0.117 4.542 4.660 -0.001 0.000 0.297 117 W C 2.038 178.525 176.519 -0.054 0.000 1.213 117 W CA 0.826 58.201 57.345 0.051 0.000 1.251 117 W CB -0.294 29.200 29.460 0.056 0.000 1.136 117 W HN 0.141 nan 8.180 nan 0.000 0.526 118 R N -1.782 118.743 120.500 0.042 0.000 2.237 118 R HA 0.066 4.406 4.340 -0.001 0.000 0.195 118 R C 0.332 176.177 176.300 -0.758 0.000 0.956 118 R CA 0.782 56.678 56.100 -0.341 0.000 1.029 118 R CB -0.455 29.584 30.300 -0.436 0.000 0.972 118 R HN 0.289 nan 8.270 nan 0.000 0.493 119 H N -1.221 117.683 119.070 -0.278 0.000 2.907 119 H HA 0.134 4.690 4.556 -0.001 0.000 0.233 119 H C -0.705 174.371 175.328 -0.420 0.000 1.285 119 H CA -0.889 54.899 56.048 -0.433 0.000 0.981 119 H CB -0.367 28.889 29.762 -0.844 0.000 2.255 119 H HN -0.075 nan 8.280 nan 0.000 0.601 120 F N 2.196 122.030 119.950 -0.194 0.000 2.604 120 F HA 0.202 4.728 4.527 -0.001 0.000 0.393 120 F C 1.535 177.308 175.800 -0.044 0.000 1.043 120 F CA 2.248 60.196 58.000 -0.086 0.000 1.227 120 F CB 0.385 39.381 39.000 -0.006 0.000 1.016 120 F HN 0.606 nan 8.300 nan 0.000 0.556 121 G N 3.207 111.951 108.800 -0.094 0.000 2.234 121 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.235 121 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.235 121 G C 0.314 175.251 174.900 0.062 0.000 0.997 121 G CA -0.072 45.073 45.100 0.076 0.000 0.623 121 G HN 1.283 nan 8.290 nan 0.000 0.514 122 A N 0.369 123.211 122.820 0.035 0.000 2.425 122 A HA 0.546 4.866 4.320 -0.001 0.000 0.242 122 A C 0.547 178.267 177.584 0.228 0.000 1.077 122 A CA 0.754 52.857 52.037 0.110 0.000 0.781 122 A CB 0.287 19.293 19.000 0.009 0.000 1.020 122 A HN 0.666 nan 8.150 nan 0.000 0.494 123 E N 0.875 121.187 120.200 0.188 0.000 2.217 123 E HA 0.162 4.511 4.350 -0.001 0.000 0.279 123 E C -1.229 175.480 176.600 0.182 0.000 1.068 123 E CA -0.184 56.306 56.400 0.150 0.000 0.882 123 E CB 0.243 30.004 29.700 0.101 0.000 1.039 123 E HN 0.552 nan 8.360 nan 0.000 0.418 124 Y N 5.150 125.389 120.300 -0.103 0.000 2.425 124 Y HA 0.104 4.653 4.550 -0.001 0.000 0.331 124 Y C 0.446 176.305 175.900 -0.069 0.000 1.157 124 Y CA 0.385 58.291 58.100 -0.323 0.000 1.372 124 Y CB 0.576 38.623 38.460 -0.688 0.000 1.253 124 Y HN 0.573 nan 8.280 nan 0.000 0.536 125 I N 2.200 122.474 120.570 -0.494 0.000 3.632 125 I HA 0.138 4.307 4.170 -0.001 0.000 0.246 125 I C -0.561 175.240 176.117 -0.528 0.000 1.125 125 I CA 0.157 61.260 61.300 -0.328 0.000 1.519 125 I CB 0.406 38.287 38.000 -0.197 0.000 1.555 125 I HN 0.662 nan 8.210 nan 0.000 0.452 126 D N -1.036 118.940 120.400 -0.705 0.000 2.692 126 D HA 0.071 4.711 4.640 -0.001 0.000 0.303 126 D C 0.080 176.154 176.300 -0.376 0.000 1.278 126 D CA -0.581 53.138 54.000 -0.469 0.000 0.852 126 D CB 1.055 41.748 40.800 -0.177 0.000 1.375 126 D HN 0.254 nan 8.370 nan 0.000 0.453 127 C N -1.343 117.932 119.300 -0.041 0.000 2.551 127 C HA 0.425 4.885 4.460 -0.001 0.000 0.284 127 C C 0.948 175.950 174.990 0.019 0.000 1.329 127 C CA -0.444 58.621 59.018 0.079 0.000 1.683 127 C CB -1.550 26.273 27.740 0.137 0.000 1.730 127 C HN 0.469 nan 8.230 nan 0.000 0.591 128 K N 0.842 121.200 120.400 -0.069 0.000 2.402 128 K HA 0.100 4.419 4.320 -0.001 0.000 0.204 128 K C 0.824 177.322 176.600 -0.171 0.000 1.056 128 K CA 0.238 56.478 56.287 -0.079 0.000 1.069 128 K CB 0.666 33.126 32.500 -0.068 0.000 0.888 128 K HN 0.550 nan 8.250 nan 0.000 0.546 129 T N 0.047 114.412 114.554 -0.314 0.000 2.882 129 T HA 0.160 4.509 4.350 -0.001 0.000 0.287 129 T C -0.142 174.145 174.700 -0.689 0.000 0.992 129 T CA -0.727 61.055 62.100 -0.531 0.000 1.076 129 T CB 0.910 69.373 68.868 -0.675 0.000 0.961 129 T HN -0.089 nan 8.240 nan 0.000 0.490 130 N N 3.095 121.508 118.700 -0.479 0.000 2.402 130 N HA 0.137 4.877 4.740 -0.001 0.000 0.252 130 N C -0.518 174.749 175.510 -0.405 0.000 1.118 130 N CA -0.414 52.442 53.050 -0.324 0.000 0.945 130 N CB -0.067 38.325 38.487 -0.159 0.000 1.147 130 N HN 0.689 nan 8.380 nan 0.000 0.495 131 Y N 2.886 123.072 120.300 -0.190 0.000 2.470 131 Y HA 0.273 4.823 4.550 -0.001 0.000 0.284 131 Y C 1.191 176.927 175.900 -0.272 0.000 1.188 131 Y CA -0.545 57.338 58.100 -0.361 0.000 1.269 131 Y CB -0.213 37.776 38.460 -0.786 0.000 1.094 131 Y HN 0.507 nan 8.280 nan 0.000 0.518 132 I N 0.550 121.153 120.570 0.054 0.000 2.906 132 I HA -0.064 4.106 4.170 -0.001 0.000 0.302 132 I C 1.419 177.618 176.117 0.137 0.000 1.220 132 I CA 1.668 63.069 61.300 0.168 0.000 1.441 132 I CB 0.230 38.291 38.000 0.102 0.000 1.336 132 I HN 0.621 nan 8.210 nan 0.000 0.565 133 G N 4.788 113.695 108.800 0.180 0.000 2.205 133 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.261 133 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.261 133 G C 0.172 175.154 174.900 0.135 0.000 0.980 133 G CA 0.143 45.319 45.100 0.125 0.000 0.632 133 G HN 0.661 nan 8.290 nan 0.000 0.533 134 Q N 0.068 119.979 119.800 0.185 0.000 2.230 134 Q HA 0.533 4.873 4.340 -0.001 0.000 0.253 134 Q C 0.813 176.917 176.000 0.174 0.000 0.919 134 Q CA 0.026 55.921 55.803 0.152 0.000 0.908 134 Q CB 1.737 30.558 28.738 0.138 0.000 1.245 134 Q HN 1.567 nan 8.270 nan 0.000 0.437 135 G N 0.197 109.061 108.800 0.107 0.000 2.796 135 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.226 135 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.226 135 G C -0.758 174.190 174.900 0.080 0.000 1.381 135 G CA -0.351 44.800 45.100 0.086 0.000 0.867 135 G HN 0.891 nan 8.290 nan 0.000 0.552 136 V N -0.736 119.230 119.914 0.087 0.000 2.427 136 V HA 0.676 4.796 4.120 -0.001 0.000 0.286 136 V C 0.016 176.115 176.094 0.008 0.000 1.034 136 V CA -0.017 62.312 62.300 0.049 0.000 0.893 136 V CB 1.802 33.651 31.823 0.043 0.000 0.982 136 V HN 0.914 nan 8.190 nan 0.000 0.452 137 D N 4.543 124.926 120.400 -0.029 0.000 2.483 137 D HA 0.228 4.867 4.640 -0.001 0.000 0.220 137 D C 1.085 177.373 176.300 -0.021 0.000 1.173 137 D CA 0.267 54.229 54.000 -0.064 0.000 0.964 137 D CB 1.236 41.993 40.800 -0.072 0.000 1.046 137 D HN 0.789 nan 8.370 nan 0.000 0.517 138 Q N 1.601 121.405 119.800 0.006 0.000 2.096 138 Q HA -0.181 4.159 4.340 -0.001 0.000 0.204 138 Q C 1.759 177.748 176.000 -0.019 0.000 0.982 138 Q CA 0.937 56.740 55.803 0.001 0.000 0.850 138 Q CB 0.150 28.901 28.738 0.021 0.000 0.901 138 Q HN 0.422 nan 8.270 nan 0.000 0.422 139 L N 0.726 121.935 121.223 -0.024 0.000 2.017 139 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 139 L C 2.186 179.034 176.870 -0.036 0.000 1.073 139 L CA 2.134 56.947 54.840 -0.045 0.000 0.745 139 L CB -0.845 41.210 42.059 -0.006 0.000 0.894 139 L HN 0.134 nan 8.230 nan 0.000 0.432 140 A N -0.516 122.293 122.820 -0.019 0.000 1.902 140 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 140 A C 2.082 179.650 177.584 -0.026 0.000 1.181 140 A CA 1.786 53.813 52.037 -0.017 0.000 0.623 140 A CB -0.825 18.169 19.000 -0.010 0.000 0.818 140 A HN 0.588 nan 8.150 nan 0.000 0.443 141 N N 0.226 118.912 118.700 -0.024 0.000 2.104 141 N HA -0.129 4.611 4.740 -0.001 0.000 0.190 141 N C 1.588 177.080 175.510 -0.030 0.000 1.024 141 N CA 1.579 54.615 53.050 -0.023 0.000 0.853 141 N CB -0.488 37.989 38.487 -0.017 0.000 1.008 141 N HN 0.584 nan 8.380 nan 0.000 0.424 142 I N 0.656 121.205 120.570 -0.035 0.000 2.179 142 I HA -0.221 3.948 4.170 -0.001 0.000 0.242 142 I C 1.758 177.822 176.117 -0.087 0.000 1.088 142 I CA 0.648 61.920 61.300 -0.047 0.000 1.357 142 I CB -0.136 37.832 38.000 -0.054 0.000 1.051 142 I HN 0.043 nan 8.210 nan 0.000 0.409 143 I N 0.488 121.002 120.570 -0.093 0.000 2.127 143 I HA -0.322 3.848 4.170 -0.001 0.000 0.241 143 I C 2.612 178.687 176.117 -0.070 0.000 1.075 143 I CA 1.694 62.940 61.300 -0.091 0.000 1.334 143 I CB -1.496 36.468 38.000 -0.059 0.000 1.040 143 I HN 0.326 nan 8.210 nan 0.000 0.405 144 Q N 1.468 121.237 119.800 -0.052 0.000 2.096 144 Q HA -0.207 4.133 4.340 -0.001 0.000 0.204 144 Q C 2.182 178.150 176.000 -0.054 0.000 0.982 144 Q CA 1.903 57.678 55.803 -0.045 0.000 0.850 144 Q CB -0.155 28.564 28.738 -0.032 0.000 0.901 144 Q HN 0.383 nan 8.270 nan 0.000 0.422 145 K N -0.293 120.075 120.400 -0.053 0.000 2.057 145 K HA -0.068 4.252 4.320 -0.001 0.000 0.206 145 K C 2.117 178.665 176.600 -0.086 0.000 1.050 145 K CA 1.387 57.640 56.287 -0.058 0.000 0.935 145 K CB -0.198 32.278 32.500 -0.040 0.000 0.715 145 K HN 0.293 nan 8.250 nan 0.000 0.439 146 I N 0.897 121.410 120.570 -0.095 0.000 2.208 146 I HA -0.321 3.849 4.170 -0.001 0.000 0.245 146 I C 2.214 178.252 176.117 -0.133 0.000 1.097 146 I CA 1.438 62.664 61.300 -0.123 0.000 1.363 146 I CB -0.200 37.725 38.000 -0.125 0.000 1.051 146 I HN 0.179 nan 8.210 nan 0.000 0.413 147 R N -0.535 119.903 120.500 -0.103 0.000 2.153 147 R HA -0.049 4.291 4.340 -0.001 0.000 0.218 147 R C 2.149 178.393 176.300 -0.093 0.000 1.072 147 R CA 1.412 57.456 56.100 -0.092 0.000 0.990 147 R CB -0.254 30.005 30.300 -0.069 0.000 0.889 147 R HN 0.299 nan 8.270 nan 0.000 0.452 148 T N -0.576 113.924 114.554 -0.089 0.000 2.953 148 T HA 0.078 4.428 4.350 -0.001 0.000 0.247 148 T C 0.515 175.157 174.700 -0.096 0.000 1.029 148 T CA 0.730 62.783 62.100 -0.078 0.000 1.144 148 T CB 0.349 69.184 68.868 -0.056 0.000 0.870 148 T HN 0.013 nan 8.240 nan 0.000 0.446 149 S N 1.692 117.321 115.700 -0.118 0.000 2.293 149 S HA 0.250 4.720 4.470 -0.001 0.000 0.154 149 S C -2.148 172.323 174.600 -0.215 0.000 1.602 149 S CA -0.862 57.255 58.200 -0.138 0.000 1.260 149 S CB 1.660 64.819 63.200 -0.068 0.000 1.270 149 S HN 0.240 nan 8.310 nan 0.000 0.416 150 P HA -0.139 nan 4.420 nan 0.000 0.221 150 P C 0.431 177.447 177.300 -0.475 0.000 1.145 150 P CA 1.179 63.997 63.100 -0.469 0.000 0.795 150 P CB -0.160 31.169 31.700 -0.620 0.000 0.775 151 Y N -0.417 119.814 120.300 -0.115 0.000 2.461 151 Y HA 0.105 4.655 4.550 -0.001 0.000 0.277 151 Y C 1.317 177.151 175.900 -0.110 0.000 1.182 151 Y CA -0.894 57.108 58.100 -0.164 0.000 1.276 151 Y CB -0.290 38.093 38.460 -0.129 0.000 1.087 151 Y HN -0.002 nan 8.280 nan 0.000 0.519 152 D N 1.707 122.104 120.400 -0.007 0.000 2.472 152 D HA -0.064 4.575 4.640 -0.001 0.000 0.237 152 D C 0.538 176.861 176.300 0.039 0.000 1.141 152 D CA 0.283 54.291 54.000 0.014 0.000 0.875 152 D CB 0.841 41.635 40.800 -0.010 0.000 1.192 152 D HN 0.332 nan 8.370 nan 0.000 0.450 153 R N 2.485 123.019 120.500 0.056 0.000 2.426 153 R HA 0.140 4.479 4.340 -0.001 0.000 0.263 153 R C 0.487 176.833 176.300 0.076 0.000 0.961 153 R CA 0.011 56.162 56.100 0.084 0.000 1.086 153 R CB 0.560 30.907 30.300 0.079 0.000 1.186 153 R HN 0.242 nan 8.270 nan 0.000 0.537 154 R N 0.676 121.212 120.500 0.061 0.000 2.690 154 R HA 0.236 4.576 4.340 -0.001 0.000 0.419 154 R C -0.298 176.045 176.300 0.071 0.000 1.090 154 R CA -0.185 55.945 56.100 0.050 0.000 1.064 154 R CB 0.598 30.910 30.300 0.019 0.000 1.391 154 R HN 0.013 nan 8.270 nan 0.000 0.586 155 L N 2.418 123.711 121.223 0.116 0.000 2.437 155 L HA 0.257 4.597 4.340 -0.001 0.000 0.243 155 L C -0.314 176.692 176.870 0.226 0.000 1.346 155 L CA -0.038 54.906 54.840 0.173 0.000 1.233 155 L CB -0.195 42.002 42.059 0.229 0.000 1.436 155 L HN 0.080 nan 8.230 nan 0.000 0.416 156 I N 2.209 122.874 120.570 0.158 0.000 2.359 156 I HA 0.304 4.474 4.170 -0.001 0.000 0.294 156 I C -0.200 176.004 176.117 0.145 0.000 0.987 156 I CA -0.723 60.682 61.300 0.175 0.000 1.225 156 I CB 1.848 39.915 38.000 0.111 0.000 1.366 156 I HN 0.162 nan 8.210 nan 0.000 0.466 157 L N 5.984 127.301 121.223 0.158 0.000 2.342 157 L HA 0.544 4.883 4.340 -0.001 0.000 0.276 157 L C -0.353 176.620 176.870 0.173 0.000 0.997 157 L CA 0.179 55.038 54.840 0.032 0.000 0.838 157 L CB 1.395 43.374 42.059 -0.132 0.000 1.224 157 L HN 0.639 nan 8.230 nan 0.000 0.416 158 S N 3.205 119.055 115.700 0.249 0.000 2.521 158 S HA 0.822 5.292 4.470 -0.001 0.000 0.295 158 S C 0.405 175.380 174.600 0.625 0.000 1.098 158 S CA 0.083 58.555 58.200 0.453 0.000 0.999 158 S CB 1.791 65.189 63.200 0.331 0.000 1.034 158 S HN 0.840 nan 8.310 nan 0.000 0.483 159 A N 4.101 127.323 122.820 0.669 0.000 2.390 159 A HA 0.273 4.593 4.320 -0.001 0.000 0.232 159 A C 0.381 178.181 177.584 0.360 0.000 1.233 159 A CA -0.486 51.844 52.037 0.490 0.000 0.907 159 A CB 0.007 19.201 19.000 0.323 0.000 0.967 159 A HN 0.842 nan 8.150 nan 0.000 0.512 160 W N 2.223 123.706 121.300 0.305 0.000 2.585 160 W HA 0.281 4.941 4.660 -0.000 0.000 0.337 160 W C -0.820 175.869 176.519 0.284 0.000 1.226 160 W CA -0.216 57.259 57.345 0.217 0.000 1.463 160 W CB 0.316 29.895 29.460 0.198 0.000 1.458 160 W HN 0.245 nan 8.180 nan 0.000 0.458 161 N N 7.562 126.075 118.700 -0.312 0.000 2.626 161 N HA 0.242 4.982 4.740 -0.001 0.000 0.249 161 N C -2.024 173.223 175.510 -0.438 0.000 1.021 161 N CA -2.070 50.834 53.050 -0.243 0.000 0.886 161 N CB 1.749 39.895 38.487 -0.569 0.000 1.149 161 N HN 0.060 nan 8.380 nan 0.000 0.517 162 P HA -0.078 nan 4.420 nan 0.000 0.218 162 P C 0.832 178.027 177.300 -0.174 0.000 1.148 162 P CA 1.165 64.123 63.100 -0.236 0.000 0.822 162 P CB 0.342 32.043 31.700 0.002 0.000 0.784 163 A N -0.811 121.934 122.820 -0.126 0.000 2.067 163 A HA -0.148 4.172 4.320 -0.001 0.000 0.219 163 A C 1.573 179.064 177.584 -0.155 0.000 1.158 163 A CA 1.723 53.698 52.037 -0.104 0.000 0.661 163 A CB -0.807 18.158 19.000 -0.058 0.000 0.801 163 A HN 0.081 nan 8.150 nan 0.000 0.452 164 D N -1.353 118.904 120.400 -0.239 0.000 2.433 164 D HA 0.138 4.777 4.640 -0.001 0.000 0.211 164 D C 1.321 177.439 176.300 -0.304 0.000 1.114 164 D CA -0.142 53.694 54.000 -0.273 0.000 0.837 164 D CB 0.260 40.861 40.800 -0.331 0.000 0.984 164 D HN 0.164 nan 8.370 nan 0.000 0.505 165 L N 1.353 122.381 121.223 -0.324 0.000 2.043 165 L HA -0.154 4.185 4.340 -0.001 0.000 0.212 165 L C 2.074 178.821 176.870 -0.205 0.000 1.075 165 L CA 1.610 56.258 54.840 -0.321 0.000 0.752 165 L CB -0.549 41.308 42.059 -0.337 0.000 0.891 165 L HN 0.046 nan 8.230 nan 0.000 0.432 166 E N -0.420 119.684 120.200 -0.159 0.000 2.338 166 E HA -0.184 4.165 4.350 -0.001 0.000 0.197 166 E C 1.893 178.419 176.600 -0.123 0.000 1.007 166 E CA 0.710 57.043 56.400 -0.112 0.000 0.849 166 E CB -0.045 29.604 29.700 -0.085 0.000 0.774 166 E HN 0.543 nan 8.360 nan 0.000 0.506 167 K N -0.259 120.038 120.400 -0.172 0.000 2.379 167 K HA 0.177 4.497 4.320 -0.001 0.000 0.194 167 K C 0.864 177.318 176.600 -0.243 0.000 1.031 167 K CA 0.026 56.197 56.287 -0.193 0.000 1.037 167 K CB 0.310 32.668 32.500 -0.237 0.000 0.824 167 K HN 0.047 nan 8.250 nan 0.000 0.516 168 M N 0.158 119.615 119.600 -0.239 0.000 2.249 168 M HA 0.173 4.653 4.480 -0.001 0.000 0.351 168 M C 1.107 177.363 176.300 -0.073 0.000 1.180 168 M CA -0.271 54.895 55.300 -0.225 0.000 1.127 168 M CB 1.449 33.896 32.600 -0.254 0.000 1.546 168 M HN 0.022 nan 8.290 nan 0.000 0.461 169 A N 3.548 126.366 122.820 -0.004 0.000 2.014 169 A HA 0.191 4.511 4.320 -0.001 0.000 0.218 169 A C 0.728 178.492 177.584 0.300 0.000 1.163 169 A CA 1.022 53.174 52.037 0.192 0.000 0.652 169 A CB 0.197 19.342 19.000 0.242 0.000 0.808 169 A HN 0.728 nan 8.150 nan 0.000 0.449 170 L N -0.346 120.998 121.223 0.201 0.000 2.562 170 L HA 0.348 4.687 4.340 -0.001 0.000 0.266 170 L C -3.051 173.886 176.870 0.112 0.000 0.949 170 L CA -2.023 52.963 54.840 0.243 0.000 0.879 170 L CB 2.604 44.907 42.059 0.408 0.000 1.278 170 L HN -0.042 nan 8.230 nan 0.000 0.404 171 P HA 0.189 nan 4.420 nan 0.000 0.269 171 P C -2.517 174.854 177.300 0.119 0.000 1.209 171 P CA -0.890 62.212 63.100 0.004 0.000 0.776 171 P CB 0.097 31.854 31.700 0.095 0.000 0.876 172 P HA -0.034 nan 4.420 nan 0.000 0.262 172 P C 0.204 177.737 177.300 0.388 0.000 1.182 172 P CA 0.374 63.458 63.100 -0.027 0.000 0.761 172 P CB 0.169 31.787 31.700 -0.135 0.000 0.795 173 C N 1.677 121.246 119.300 0.449 0.000 2.564 173 C HA -0.017 4.442 4.460 -0.001 0.000 0.281 173 C C 1.130 176.394 174.990 0.457 0.000 1.314 173 C CA 0.449 59.731 59.018 0.440 0.000 1.706 173 C CB -1.750 26.263 27.740 0.455 0.000 2.109 173 C HN 0.686 nan 8.230 nan 0.000 0.502 174 H N -0.060 119.324 119.070 0.524 0.000 3.067 174 H HA 0.382 4.938 4.556 -0.001 0.000 0.265 174 H C 0.862 176.521 175.328 0.551 0.000 1.234 174 H CA -0.204 56.081 56.048 0.394 0.000 1.452 174 H CB -0.073 29.882 29.762 0.322 0.000 1.527 174 H HN 0.320 nan 8.280 nan 0.000 0.486 175 M N 2.460 122.353 119.600 0.487 0.000 2.123 175 M HA 0.060 4.539 4.480 -0.001 0.000 0.263 175 M C -0.172 176.499 176.300 0.619 0.000 1.069 175 M CA 1.207 56.835 55.300 0.546 0.000 1.133 175 M CB 0.143 33.018 32.600 0.457 0.000 1.356 175 M HN 0.652 nan 8.290 nan 0.000 0.415 176 F N -0.771 119.368 119.950 0.315 0.000 2.741 176 F HA 0.542 5.069 4.527 -0.001 0.000 0.311 176 F C -1.435 174.429 175.800 0.107 0.000 1.149 176 F CA -2.231 55.907 58.000 0.231 0.000 0.930 176 F CB 0.878 39.972 39.000 0.156 0.000 1.312 176 F HN 0.163 nan 8.300 nan 0.000 0.450 177 C N 1.171 120.218 119.300 -0.422 0.000 3.171 177 C HA 0.865 5.325 4.460 -0.001 0.000 0.308 177 C C -1.271 173.521 174.990 -0.330 0.000 1.334 177 C CA -0.593 58.029 59.018 -0.659 0.000 1.473 177 C CB 1.502 28.957 27.740 -0.475 0.000 1.866 177 C HN 1.247 nan 8.230 nan 0.000 0.465 178 Q N 0.616 120.200 119.800 -0.359 0.000 2.337 178 Q HA 0.697 5.037 4.340 -0.001 0.000 0.270 178 Q C -1.825 174.009 176.000 -0.277 0.000 1.043 178 Q CA -0.352 55.384 55.803 -0.112 0.000 0.794 178 Q CB 1.445 30.258 28.738 0.125 0.000 1.281 178 Q HN 0.732 nan 8.270 nan 0.000 0.446 179 F N 2.192 122.217 119.950 0.125 0.000 2.440 179 F HA 0.530 5.057 4.527 -0.001 0.000 0.328 179 F C -0.664 175.249 175.800 0.187 0.000 1.070 179 F CA -0.620 57.460 58.000 0.134 0.000 1.011 179 F CB 1.273 40.324 39.000 0.085 0.000 1.226 179 F HN 0.517 nan 8.300 nan 0.000 0.491 180 Y N 1.678 122.100 120.300 0.203 0.000 2.441 180 Y HA 0.533 5.082 4.550 -0.001 0.000 0.334 180 Y C -1.449 174.456 175.900 0.009 0.000 1.061 180 Y CA -1.364 56.767 58.100 0.051 0.000 1.032 180 Y CB 1.498 39.921 38.460 -0.062 0.000 1.266 180 Y HN 0.454 nan 8.280 nan 0.000 0.441 181 V N 2.833 122.629 119.914 -0.197 0.000 2.394 181 V HA 0.549 4.669 4.120 -0.001 0.000 0.282 181 V C -0.830 175.183 176.094 -0.135 0.000 1.031 181 V CA -0.312 61.947 62.300 -0.069 0.000 0.881 181 V CB 0.659 32.432 31.823 -0.083 0.000 0.982 181 V HN 0.887 nan 8.190 nan 0.000 0.451 182 H N 3.829 123.005 119.070 0.178 0.000 2.562 182 H HA 0.508 5.064 4.556 -0.001 0.000 0.352 182 H C 0.401 175.845 175.328 0.194 0.000 1.125 182 H CA -0.062 56.115 56.048 0.214 0.000 1.379 182 H CB 1.505 31.418 29.762 0.251 0.000 1.464 182 H HN 0.886 nan 8.280 nan 0.000 0.563 183 I N 2.977 123.693 120.570 0.243 0.000 2.836 183 I HA 0.103 4.272 4.170 -0.001 0.000 0.285 183 I C -1.975 174.241 176.117 0.165 0.000 1.174 183 I CA -1.826 59.561 61.300 0.144 0.000 1.405 183 I CB 0.831 38.816 38.000 -0.026 0.000 1.385 183 I HN 0.469 nan 8.210 nan 0.000 0.594 184 P HA 0.039 nan 4.420 nan 0.000 0.263 184 P C -1.282 176.063 177.300 0.075 0.000 1.195 184 P CA 0.152 63.323 63.100 0.118 0.000 0.762 184 P CB 0.456 32.218 31.700 0.102 0.000 0.799 185 S N 3.993 119.734 115.700 0.069 0.000 2.489 185 S HA 0.185 4.654 4.470 -0.001 0.000 0.277 185 S C 0.645 175.203 174.600 -0.070 0.000 1.230 185 S CA -0.324 57.882 58.200 0.009 0.000 1.053 185 S CB -0.091 63.119 63.200 0.016 0.000 0.955 185 S HN 0.553 nan 8.310 nan 0.000 0.488 186 N N 2.883 121.534 118.700 -0.082 0.000 1.742 186 N HA -0.217 4.522 4.740 -0.001 0.000 0.162 186 N C -0.494 174.968 175.510 -0.080 0.000 0.678 186 N CA 1.174 54.150 53.050 -0.123 0.000 1.210 186 N CB -0.742 37.583 38.487 -0.270 0.000 1.358 186 N HN 0.674 nan 8.380 nan 0.000 0.440 187 N N 1.212 119.845 118.700 -0.111 0.000 2.622 187 N HA 0.212 4.952 4.740 -0.001 0.000 0.304 187 N C -0.922 174.653 175.510 0.109 0.000 1.844 187 N CA 0.062 53.113 53.050 0.002 0.000 0.886 187 N CB 0.235 38.728 38.487 0.010 0.000 1.366 187 N HN 0.429 nan 8.380 nan 0.000 0.491 188 H N 0.000 119.091 119.070 0.035 0.000 2.580 188 H HA 0.366 4.922 4.556 -0.001 0.000 0.324 188 H C 0.326 175.680 175.328 0.044 0.000 1.436 188 H CA -0.717 55.353 56.048 0.037 0.000 1.464 188 H CB 1.977 31.762 29.762 0.038 0.000 1.752 188 H HN -0.124 nan 8.280 nan 0.000 0.726 189 R N 1.142 121.735 120.500 0.155 0.000 2.543 189 R HA 0.124 4.463 4.340 -0.001 0.000 0.277 189 R C -2.439 173.933 176.300 0.120 0.000 1.074 189 R CA -1.445 54.710 56.100 0.092 0.000 1.076 189 R CB 0.386 30.708 30.300 0.037 0.000 0.993 189 R HN 0.359 nan 8.270 nan 0.000 0.459 190 P HA -0.036 nan 4.420 nan 0.000 0.269 190 P C -1.034 176.363 177.300 0.161 0.000 1.209 190 P CA 0.301 63.492 63.100 0.150 0.000 0.776 190 P CB 0.605 32.383 31.700 0.131 0.000 0.876 191 E N 1.629 121.967 120.200 0.230 0.000 2.242 191 E HA 0.350 4.699 4.350 -0.001 0.000 0.275 191 E C -0.677 176.131 176.600 0.345 0.000 1.002 191 E CA -0.785 55.772 56.400 0.261 0.000 0.841 191 E CB 1.422 31.265 29.700 0.238 0.000 1.109 191 E HN 0.244 nan 8.360 nan 0.000 0.394 192 L N 1.429 122.823 121.223 0.286 0.000 2.305 192 L HA 0.328 4.668 4.340 -0.001 0.000 0.284 192 L C -0.712 176.374 176.870 0.360 0.000 1.013 192 L CA -0.053 54.958 54.840 0.284 0.000 0.819 192 L CB 1.623 43.790 42.059 0.180 0.000 1.227 192 L HN 0.283 nan 8.230 nan 0.000 0.417 193 S N 3.284 119.232 115.700 0.414 0.000 2.681 193 S HA 0.695 5.165 4.470 -0.001 0.000 0.299 193 S C -1.292 173.525 174.600 0.362 0.000 1.113 193 S CA -0.570 57.863 58.200 0.388 0.000 1.013 193 S CB 1.590 65.037 63.200 0.410 0.000 1.076 193 S HN 0.818 nan 8.310 nan 0.000 0.534 194 C N 2.247 121.715 119.300 0.279 0.000 2.481 194 C HA 0.614 5.074 4.460 -0.001 0.000 0.324 194 C C -0.949 174.057 174.990 0.027 0.000 1.170 194 C CA -0.418 58.663 59.018 0.106 0.000 1.361 194 C CB 0.679 28.540 27.740 0.201 0.000 1.977 194 C HN 0.953 nan 8.230 nan 0.000 0.459 195 Q N 4.245 123.955 119.800 -0.149 0.000 2.368 195 Q HA 0.628 4.967 4.340 -0.001 0.000 0.263 195 Q C -1.182 174.616 176.000 -0.338 0.000 1.009 195 Q CA -0.570 55.104 55.803 -0.216 0.000 0.818 195 Q CB 1.386 30.030 28.738 -0.157 0.000 1.239 195 Q HN 0.819 nan 8.270 nan 0.000 0.464 196 L N 4.611 125.624 121.223 -0.349 0.000 2.307 196 L HA 0.453 4.793 4.340 -0.001 0.000 0.282 196 L C -1.857 174.796 176.870 -0.362 0.000 1.051 196 L CA -0.374 54.182 54.840 -0.473 0.000 0.804 196 L CB 1.086 42.836 42.059 -0.514 0.000 1.197 196 L HN 0.669 nan 8.230 nan 0.000 0.431 197 Y N 4.080 124.069 120.300 -0.519 0.000 2.334 197 Y HA 0.473 5.023 4.550 -0.001 0.000 0.336 197 Y C -0.575 175.301 175.900 -0.039 0.000 0.960 197 Y CA -0.321 57.653 58.100 -0.210 0.000 1.164 197 Y CB 1.080 39.504 38.460 -0.060 0.000 1.155 197 Y HN 0.741 nan 8.280 nan 0.000 0.478 198 Q N 6.522 126.131 119.800 -0.319 0.000 2.348 198 Q HA 0.277 4.616 4.340 -0.001 0.000 0.265 198 Q C 0.700 176.617 176.000 -0.139 0.000 0.998 198 Q CA -0.719 55.072 55.803 -0.020 0.000 0.831 198 Q CB 1.011 29.854 28.738 0.176 0.000 1.251 198 Q HN 0.975 nan 8.270 nan 0.000 0.456 199 R N 1.256 121.843 120.500 0.145 0.000 2.189 199 R HA 0.095 4.434 4.340 -0.001 0.000 0.218 199 R C 0.228 176.649 176.300 0.201 0.000 1.074 199 R CA 0.632 56.863 56.100 0.219 0.000 0.991 199 R CB 0.334 30.765 30.300 0.218 0.000 0.883 199 R HN 0.268 nan 8.270 nan 0.000 0.457 200 S N -0.039 115.793 115.700 0.220 0.000 2.720 200 S HA 0.427 4.897 4.470 -0.001 0.000 0.278 200 S C -1.484 173.260 174.600 0.241 0.000 1.172 200 S CA -0.889 57.489 58.200 0.296 0.000 1.019 200 S CB 1.285 64.691 63.200 0.344 0.000 1.049 200 S HN 0.344 nan 8.310 nan 0.000 0.483 201 C N 3.841 123.173 119.300 0.053 0.000 2.316 201 C HA 0.515 4.974 4.460 -0.001 0.000 0.324 201 C C -0.183 174.512 174.990 -0.491 0.000 1.226 201 C CA -1.143 57.819 59.018 -0.092 0.000 1.450 201 C CB 0.405 28.095 27.740 -0.084 0.000 2.123 201 C HN 0.865 nan 8.230 nan 0.000 0.454 202 D N 3.929 124.225 120.400 -0.174 0.000 2.453 202 D HA 0.139 4.779 4.640 -0.001 0.000 0.223 202 D C 1.194 177.540 176.300 0.078 0.000 1.183 202 D CA -0.267 53.704 54.000 -0.050 0.000 0.933 202 D CB 0.527 41.544 40.800 0.362 0.000 1.038 202 D HN 0.382 nan 8.370 nan 0.000 0.513 203 M N 2.439 122.040 119.600 0.002 0.000 2.149 203 M HA -0.057 4.422 4.480 -0.001 0.000 0.261 203 M C 1.943 178.403 176.300 0.266 0.000 1.064 203 M CA 1.211 56.589 55.300 0.130 0.000 1.102 203 M CB -1.134 31.468 32.600 0.004 0.000 1.369 203 M HN 0.491 nan 8.290 nan 0.000 0.408 204 G N -0.397 108.569 108.800 0.276 0.000 2.394 204 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.214 204 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.214 204 G C 1.638 176.652 174.900 0.190 0.000 1.176 204 G CA 0.338 45.591 45.100 0.256 0.000 0.786 204 G HN 0.393 nan 8.290 nan 0.000 0.533 205 L N -0.331 121.040 121.223 0.247 0.000 2.276 205 L HA 0.285 4.625 4.340 -0.001 0.000 0.194 205 L C 2.910 179.977 176.870 0.328 0.000 1.099 205 L CA 1.241 56.221 54.840 0.232 0.000 0.800 205 L CB -0.502 41.679 42.059 0.203 0.000 0.994 205 L HN 0.282 nan 8.230 nan 0.000 0.475 206 G N -0.457 108.513 108.800 0.283 0.000 2.404 206 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.215 206 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.215 206 G C 1.521 176.600 174.900 0.299 0.000 1.174 206 G CA 0.916 46.190 45.100 0.291 0.000 0.780 206 G HN 0.260 nan 8.290 nan 0.000 0.537 207 V N 2.231 122.296 119.914 0.250 0.000 2.317 207 V HA -0.171 3.949 4.120 -0.001 0.000 0.251 207 V C 0.395 176.560 176.094 0.117 0.000 1.065 207 V CA 2.480 64.928 62.300 0.246 0.000 1.049 207 V CB -1.146 30.834 31.823 0.261 0.000 0.651 207 V HN 0.317 nan 8.190 nan 0.000 0.450 208 P HA -0.121 nan 4.420 nan 0.000 0.216 208 P C 1.551 178.644 177.300 -0.345 0.000 1.150 208 P CA 1.526 64.433 63.100 -0.322 0.000 0.837 208 P CB -0.115 31.305 31.700 -0.467 0.000 0.786 209 F N -0.509 119.404 119.950 -0.062 0.000 2.206 209 F HA -0.103 4.424 4.527 -0.001 0.000 0.298 209 F C 1.996 177.742 175.800 -0.090 0.000 1.090 209 F CA 1.370 59.324 58.000 -0.077 0.000 1.323 209 F CB -1.287 37.686 39.000 -0.045 0.000 1.028 209 F HN -0.084 nan 8.300 nan 0.000 0.492 210 N N 0.595 119.381 118.700 0.142 0.000 2.166 210 N HA -0.144 4.595 4.740 -0.001 0.000 0.186 210 N C 1.846 177.331 175.510 -0.043 0.000 1.019 210 N CA 1.224 54.316 53.050 0.071 0.000 0.856 210 N CB -0.223 38.355 38.487 0.151 0.000 0.993 210 N HN 0.179 nan 8.380 nan 0.000 0.426 211 I N 0.993 121.523 120.570 -0.067 0.000 2.179 211 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 211 I C 2.461 178.263 176.117 -0.526 0.000 1.088 211 I CA 0.976 62.143 61.300 -0.221 0.000 1.357 211 I CB -0.407 37.426 38.000 -0.278 0.000 1.051 211 I HN 0.187 nan 8.210 nan 0.000 0.409 212 A N -0.230 122.324 122.820 -0.444 0.000 1.902 212 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 212 A C 2.489 179.937 177.584 -0.226 0.000 1.181 212 A CA 2.227 54.013 52.037 -0.419 0.000 0.623 212 A CB -0.906 17.949 19.000 -0.242 0.000 0.818 212 A HN 0.399 nan 8.150 nan 0.000 0.443 213 S N -1.583 114.003 115.700 -0.190 0.000 2.359 213 S HA -0.224 4.245 4.470 -0.001 0.000 0.223 213 S C 1.887 176.274 174.600 -0.354 0.000 1.039 213 S CA 1.947 60.022 58.200 -0.209 0.000 1.042 213 S CB -0.528 62.572 63.200 -0.166 0.000 0.915 213 S HN 0.631 nan 8.310 nan 0.000 0.439 214 Y N 1.163 121.195 120.300 -0.445 0.000 2.395 214 Y HA 0.199 4.748 4.550 -0.001 0.000 0.293 214 Y C 2.528 178.069 175.900 -0.597 0.000 1.123 214 Y CA 0.618 58.391 58.100 -0.546 0.000 1.227 214 Y CB -0.450 37.525 38.460 -0.810 0.000 1.012 214 Y HN 0.376 nan 8.280 nan 0.000 0.552 215 A N -0.047 122.410 122.820 -0.606 0.000 1.898 215 A HA -0.117 4.202 4.320 -0.001 0.000 0.216 215 A C 2.142 179.739 177.584 0.020 0.000 1.181 215 A CA 1.254 53.076 52.037 -0.358 0.000 0.620 215 A CB -0.917 17.709 19.000 -0.623 0.000 0.819 215 A HN 0.448 nan 8.150 nan 0.000 0.442 216 L N -1.058 120.220 121.223 0.091 0.000 2.017 216 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 216 L C 2.554 179.409 176.870 -0.024 0.000 1.073 216 L CA 1.268 56.152 54.840 0.073 0.000 0.745 216 L CB -0.544 41.458 42.059 -0.095 0.000 0.894 216 L HN 0.470 nan 8.230 nan 0.000 0.432 217 L N -0.511 120.661 121.223 -0.086 0.000 2.012 217 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 217 L C 2.461 179.335 176.870 0.008 0.000 1.073 217 L CA 2.175 56.977 54.840 -0.064 0.000 0.748 217 L CB -0.829 41.171 42.059 -0.099 0.000 0.891 217 L HN 0.178 nan 8.230 nan 0.000 0.431 218 T N -1.301 113.317 114.554 0.106 0.000 2.684 218 T HA -0.233 4.117 4.350 -0.001 0.000 0.267 218 T C 1.992 176.749 174.700 0.095 0.000 1.036 218 T CA 1.734 63.952 62.100 0.198 0.000 1.148 218 T CB -0.834 68.196 68.868 0.271 0.000 0.863 218 T HN 0.496 nan 8.240 nan 0.000 0.436 219 C N 1.035 120.385 119.300 0.083 0.000 2.429 219 C HA 0.005 4.465 4.460 -0.001 0.000 0.277 219 C C 2.820 177.827 174.990 0.027 0.000 1.262 219 C CA 0.664 59.728 59.018 0.077 0.000 1.733 219 C CB -1.136 26.660 27.740 0.093 0.000 2.010 219 C HN 0.566 nan 8.230 nan 0.000 0.483 220 M N 0.145 119.695 119.600 -0.083 0.000 2.099 220 M HA -0.121 4.359 4.480 -0.001 0.000 0.262 220 M C 2.192 178.488 176.300 -0.007 0.000 1.067 220 M CA 1.819 56.981 55.300 -0.230 0.000 1.124 220 M CB -0.560 31.706 32.600 -0.556 0.000 1.353 220 M HN 0.419 nan 8.290 nan 0.000 0.410 221 I N 0.283 120.816 120.570 -0.063 0.000 2.394 221 I HA -0.212 3.958 4.170 -0.001 0.000 0.251 221 I C 2.409 178.505 176.117 -0.034 0.000 1.136 221 I CA 1.335 62.581 61.300 -0.089 0.000 1.425 221 I CB -0.096 37.717 38.000 -0.311 0.000 1.079 221 I HN 0.212 nan 8.210 nan 0.000 0.425 222 A N 0.520 123.346 122.820 0.009 0.000 1.858 222 A HA -0.303 4.016 4.320 -0.001 0.000 0.216 222 A C 2.391 180.021 177.584 0.076 0.000 1.190 222 A CA 1.902 53.965 52.037 0.043 0.000 0.617 222 A CB -1.356 17.695 19.000 0.085 0.000 0.827 222 A HN 0.685 nan 8.150 nan 0.000 0.443 223 H N -0.101 118.993 119.070 0.040 0.000 2.289 223 H HA -0.130 4.426 4.556 -0.001 0.000 0.296 223 H C 1.974 177.336 175.328 0.057 0.000 1.091 223 H CA 2.300 58.386 56.048 0.065 0.000 1.274 223 H CB -0.156 29.687 29.762 0.134 0.000 1.364 223 H HN 0.215 nan 8.280 nan 0.000 0.490 224 V N 0.011 120.032 119.914 0.179 0.000 2.913 224 V HA -0.205 3.915 4.120 -0.001 0.000 0.260 224 V C 2.245 178.324 176.094 -0.024 0.000 1.098 224 V CA 1.352 63.699 62.300 0.079 0.000 1.121 224 V CB -0.370 31.552 31.823 0.165 0.000 0.714 224 V HN 0.554 nan 8.190 nan 0.000 0.487 225 C N -0.547 118.733 119.300 -0.035 0.000 2.974 225 C HA 0.314 4.774 4.460 -0.001 0.000 0.282 225 C C 0.954 175.906 174.990 -0.063 0.000 1.292 225 C CA -0.544 58.440 59.018 -0.056 0.000 1.710 225 C CB -1.360 26.341 27.740 -0.064 0.000 2.036 225 C HN 0.724 nan 8.230 nan 0.000 0.629 226 D N 0.487 120.837 120.400 -0.084 0.000 2.800 226 D HA -0.132 4.507 4.640 -0.001 0.000 0.232 226 D C -0.394 175.885 176.300 -0.036 0.000 1.137 226 D CA 0.760 54.712 54.000 -0.080 0.000 0.718 226 D CB -0.984 39.774 40.800 -0.071 0.000 1.084 226 D HN 0.472 nan 8.370 nan 0.000 0.432 227 L N -0.765 120.451 121.223 -0.012 0.000 2.286 227 L HA 0.613 4.952 4.340 -0.001 0.000 0.265 227 L C 0.521 177.419 176.870 0.048 0.000 1.012 227 L CA -1.116 53.739 54.840 0.026 0.000 0.818 227 L CB 1.360 43.441 42.059 0.037 0.000 1.337 227 L HN -0.186 nan 8.230 nan 0.000 0.438 228 D N 0.863 121.306 120.400 0.072 0.000 2.217 228 D HA 0.371 5.010 4.640 -0.001 0.000 0.248 228 D C -2.482 173.889 176.300 0.118 0.000 1.008 228 D CA -1.179 52.870 54.000 0.081 0.000 0.914 228 D CB 1.976 42.814 40.800 0.063 0.000 1.182 228 D HN 0.185 nan 8.370 nan 0.000 0.451 229 P HA 0.166 nan 4.420 nan 0.000 0.280 229 P C 0.099 177.502 177.300 0.172 0.000 1.244 229 P CA -0.227 62.970 63.100 0.161 0.000 0.784 229 P CB 1.571 33.365 31.700 0.157 0.000 0.913 230 G N 3.070 112.001 108.800 0.219 0.000 2.756 230 G HA2 0.134 4.094 3.960 -0.001 0.000 0.203 230 G HA3 0.134 4.094 3.960 -0.001 0.000 0.203 230 G C -0.408 174.610 174.900 0.196 0.000 2.015 230 G CA 0.119 45.339 45.100 0.200 0.000 0.835 230 G HN 0.445 nan 8.290 nan 0.000 0.648 231 D N -0.738 119.802 120.400 0.234 0.000 2.457 231 D HA 0.447 5.086 4.640 -0.001 0.000 0.240 231 D C -1.652 174.818 176.300 0.284 0.000 1.041 231 D CA -0.362 53.767 54.000 0.216 0.000 0.861 231 D CB 2.722 43.604 40.800 0.136 0.000 1.394 231 D HN 0.060 nan 8.370 nan 0.000 0.473 232 F N 2.012 122.050 119.950 0.147 0.000 2.426 232 F HA 0.504 5.030 4.527 -0.001 0.000 0.348 232 F C -1.203 174.683 175.800 0.143 0.000 1.124 232 F CA -0.918 57.160 58.000 0.130 0.000 1.008 232 F CB 0.555 39.626 39.000 0.118 0.000 1.139 232 F HN 0.119 nan 8.300 nan 0.000 0.452 233 I N 6.181 126.376 120.570 -0.625 0.000 2.389 233 I HA 0.245 4.415 4.170 -0.001 0.000 0.288 233 I C -0.688 174.940 176.117 -0.815 0.000 0.999 233 I CA -0.367 60.591 61.300 -0.571 0.000 1.129 233 I CB 1.467 39.299 38.000 -0.280 0.000 1.288 233 I HN 0.609 nan 8.210 nan 0.000 0.444 234 H N 5.885 124.488 119.070 -0.778 0.000 2.641 234 H HA 0.584 5.140 4.556 -0.001 0.000 0.295 234 H C -1.111 174.025 175.328 -0.320 0.000 1.070 234 H CA -0.773 54.948 56.048 -0.545 0.000 1.257 234 H CB 0.916 30.505 29.762 -0.288 0.000 1.393 234 H HN 0.372 nan 8.280 nan 0.000 0.464 235 V N 7.066 126.928 119.914 -0.086 0.000 2.481 235 V HA 0.250 4.370 4.120 -0.001 0.000 0.286 235 V C 0.089 175.969 176.094 -0.356 0.000 1.042 235 V CA -0.307 61.866 62.300 -0.211 0.000 0.928 235 V CB 1.444 33.179 31.823 -0.145 0.000 0.986 235 V HN 0.819 nan 8.190 nan 0.000 0.462 236 M N 2.773 122.125 119.600 -0.414 0.000 2.530 236 M HA 0.563 5.042 4.480 -0.001 0.000 0.307 236 M C 0.862 176.890 176.300 -0.453 0.000 1.161 236 M CA -0.397 54.642 55.300 -0.436 0.000 0.903 236 M CB 2.228 34.640 32.600 -0.314 0.000 1.711 236 M HN 0.709 nan 8.290 nan 0.000 0.451 237 G N -0.097 108.502 108.800 -0.336 0.000 2.722 237 G HA2 0.008 3.968 3.960 -0.001 0.000 0.201 237 G HA3 0.008 3.968 3.960 -0.001 0.000 0.201 237 G C -0.282 174.708 174.900 0.150 0.000 1.926 237 G CA 0.055 45.109 45.100 -0.076 0.000 0.872 237 G HN 0.694 nan 8.290 nan 0.000 0.581 238 D N 0.444 121.044 120.400 0.334 0.000 2.359 238 D HA 0.148 4.787 4.640 -0.001 0.000 0.250 238 D C -0.667 175.783 176.300 0.250 0.000 1.264 238 D CA -0.311 53.897 54.000 0.347 0.000 0.911 238 D CB 0.364 41.344 40.800 0.300 0.000 1.056 238 D HN 0.103 nan 8.370 nan 0.000 0.499 239 C N 8.013 127.398 119.300 0.143 0.000 2.265 239 C HA 0.477 4.937 4.460 -0.001 0.000 0.332 239 C C -0.288 174.720 174.990 0.029 0.000 1.248 239 C CA -0.447 58.569 59.018 -0.003 0.000 1.727 239 C CB -0.770 26.941 27.740 -0.048 0.000 2.348 239 C HN 0.739 nan 8.230 nan 0.000 0.519 240 H N 3.894 122.952 119.070 -0.020 0.000 2.949 240 H HA 0.704 5.260 4.556 -0.001 0.000 0.356 240 H C -1.480 173.795 175.328 -0.089 0.000 1.212 240 H CA -1.345 54.654 56.048 -0.082 0.000 1.136 240 H CB 1.265 30.921 29.762 -0.176 0.000 1.869 240 H HN 0.532 nan 8.280 nan 0.000 0.556 241 I N 1.611 122.192 120.570 0.019 0.000 2.499 241 I HA 0.159 4.329 4.170 -0.001 0.000 0.288 241 I C -0.992 175.093 176.117 -0.055 0.000 1.048 241 I CA -0.879 60.438 61.300 0.028 0.000 1.062 241 I CB 1.851 39.878 38.000 0.045 0.000 1.238 241 I HN 0.413 nan 8.210 nan 0.000 0.426 242 Y N 5.398 125.729 120.300 0.051 0.000 2.442 242 Y HA 0.085 4.635 4.550 -0.001 0.000 0.330 242 Y C 1.532 177.366 175.900 -0.110 0.000 1.129 242 Y CA 0.124 58.156 58.100 -0.113 0.000 1.365 242 Y CB 0.707 38.925 38.460 -0.405 0.000 1.233 242 Y HN 0.483 nan 8.280 nan 0.000 0.529 243 K N 0.990 121.423 120.400 0.055 0.000 2.160 243 K HA -0.205 4.114 4.320 -0.001 0.000 0.206 243 K C 0.860 177.490 176.600 0.050 0.000 1.047 243 K CA 1.769 58.079 56.287 0.039 0.000 0.930 243 K CB -0.060 32.456 32.500 0.027 0.000 0.720 243 K HN 0.750 nan 8.250 nan 0.000 0.450 244 D N -1.142 119.275 120.400 0.027 0.000 2.324 244 D HA -0.080 4.559 4.640 -0.001 0.000 0.235 244 D C 0.736 177.153 176.300 0.196 0.000 1.095 244 D CA 0.673 54.710 54.000 0.062 0.000 0.871 244 D CB -0.352 40.468 40.800 0.033 0.000 0.906 244 D HN 0.429 nan 8.370 nan 0.000 0.522 245 H N -0.712 118.424 119.070 0.108 0.000 2.885 245 H HA 0.305 4.861 4.556 -0.001 0.000 0.260 245 H C 1.923 177.293 175.328 0.071 0.000 0.985 245 H CA -0.380 55.727 56.048 0.098 0.000 1.210 245 H CB 0.953 30.802 29.762 0.145 0.000 1.466 245 H HN -0.011 nan 8.280 nan 0.000 0.493 246 I N 2.059 122.734 120.570 0.175 0.000 2.068 246 I HA -0.356 3.814 4.170 -0.001 0.000 0.238 246 I C 2.882 179.041 176.117 0.070 0.000 1.046 246 I CA 1.701 63.057 61.300 0.095 0.000 1.306 246 I CB -0.265 37.767 38.000 0.052 0.000 1.023 246 I HN 0.405 nan 8.210 nan 0.000 0.399 247 E N 2.462 122.700 120.200 0.063 0.000 2.086 247 E HA -0.332 4.017 4.350 -0.001 0.000 0.205 247 E C 2.080 178.704 176.600 0.040 0.000 1.027 247 E CA 2.273 58.699 56.400 0.043 0.000 0.830 247 E CB -0.960 28.765 29.700 0.043 0.000 0.751 247 E HN 0.515 nan 8.360 nan 0.000 0.456 248 A N 1.427 124.279 122.820 0.054 0.000 1.933 248 A HA -0.075 4.244 4.320 -0.001 0.000 0.218 248 A C 2.513 180.117 177.584 0.032 0.000 1.175 248 A CA 1.551 53.610 52.037 0.036 0.000 0.628 248 A CB -0.421 18.596 19.000 0.029 0.000 0.814 248 A HN 0.287 nan 8.150 nan 0.000 0.444 249 L N -0.387 120.866 121.223 0.050 0.000 2.156 249 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 249 L C 2.557 179.438 176.870 0.018 0.000 1.095 249 L CA 1.670 56.536 54.840 0.044 0.000 0.770 249 L CB -1.476 40.617 42.059 0.057 0.000 0.914 249 L HN 0.563 nan 8.230 nan 0.000 0.439 250 Q N -0.422 119.387 119.800 0.014 0.000 2.224 250 Q HA -0.227 4.113 4.340 -0.001 0.000 0.203 250 Q C 2.079 178.074 176.000 -0.007 0.000 0.970 250 Q CA 1.371 57.174 55.803 -0.000 0.000 0.865 250 Q CB 0.041 28.780 28.738 0.001 0.000 0.922 250 Q HN 0.686 nan 8.270 nan 0.000 0.445 251 Q N 0.059 119.857 119.800 -0.004 0.000 2.212 251 Q HA -0.144 4.196 4.340 -0.001 0.000 0.199 251 Q C 1.905 177.882 176.000 -0.037 0.000 0.950 251 Q CA 0.897 56.691 55.803 -0.014 0.000 0.863 251 Q CB -0.141 28.595 28.738 -0.004 0.000 0.944 251 Q HN 0.287 nan 8.270 nan 0.000 0.465 252 Q N 0.832 120.615 119.800 -0.028 0.000 2.167 252 Q HA -0.052 4.287 4.340 -0.001 0.000 0.202 252 Q C 1.948 177.908 176.000 -0.068 0.000 0.970 252 Q CA 0.811 56.582 55.803 -0.053 0.000 0.855 252 Q CB 0.032 28.773 28.738 0.005 0.000 0.911 252 Q HN 0.528 nan 8.270 nan 0.000 0.438 253 L N 0.660 121.861 121.223 -0.035 0.000 2.362 253 L HA -0.094 4.245 4.340 -0.001 0.000 0.219 253 L C 2.327 179.167 176.870 -0.049 0.000 1.134 253 L CA 1.417 56.237 54.840 -0.033 0.000 0.807 253 L CB -0.277 41.769 42.059 -0.021 0.000 0.927 253 L HN 0.426 nan 8.230 nan 0.000 0.447 254 T N -3.464 111.054 114.554 -0.060 0.000 3.088 254 T HA 0.027 4.377 4.350 -0.001 0.000 0.259 254 T C 1.082 175.727 174.700 -0.092 0.000 1.122 254 T CA -0.149 61.918 62.100 -0.055 0.000 1.095 254 T CB -0.010 68.836 68.868 -0.037 0.000 0.930 254 T HN 0.174 nan 8.240 nan 0.000 0.508 255 R N 1.274 121.664 120.500 -0.184 0.000 2.577 255 R HA 0.589 4.928 4.340 -0.001 0.000 0.269 255 R C -0.512 175.649 176.300 -0.232 0.000 1.084 255 R CA -0.419 55.462 56.100 -0.365 0.000 1.163 255 R CB 0.771 30.572 30.300 -0.831 0.000 1.100 255 R HN 0.122 nan 8.270 nan 0.000 0.547 256 S N 2.238 117.847 115.700 -0.152 0.000 2.456 256 S HA 0.305 4.774 4.470 -0.001 0.000 0.316 256 S C -2.408 172.255 174.600 0.106 0.000 1.089 256 S CA -1.432 56.780 58.200 0.020 0.000 1.101 256 S CB 1.806 65.062 63.200 0.094 0.000 0.995 256 S HN 0.359 nan 8.310 nan 0.000 0.468 257 P HA 0.233 nan 4.420 nan 0.000 0.264 257 P C -0.252 177.088 177.300 0.068 0.000 1.193 257 P CA -0.153 62.986 63.100 0.063 0.000 0.763 257 P CB 0.491 32.182 31.700 -0.014 0.000 0.810 258 R N 4.652 125.211 120.500 0.098 0.000 2.553 258 R HA 0.499 4.838 4.340 -0.001 0.000 0.263 258 R C -2.046 174.243 176.300 -0.019 0.000 1.066 258 R CA -2.135 53.997 56.100 0.053 0.000 1.135 258 R CB -0.578 29.765 30.300 0.071 0.000 1.148 258 R HN 0.361 nan 8.270 nan 0.000 0.558 259 P HA 0.055 nan 4.420 nan 0.000 0.272 259 P C -0.646 176.708 177.300 0.090 0.000 1.223 259 P CA 0.008 63.089 63.100 -0.031 0.000 0.784 259 P CB 0.391 32.111 31.700 0.033 0.000 0.923 260 F N 2.545 122.583 119.950 0.147 0.000 2.490 260 F HA 0.187 4.713 4.527 -0.001 0.000 0.336 260 F C -0.903 175.007 175.800 0.184 0.000 1.178 260 F CA -1.685 56.415 58.000 0.167 0.000 1.301 260 F CB -1.146 37.928 39.000 0.123 0.000 1.175 260 F HN 0.296 nan 8.300 nan 0.000 0.593 261 P HA 0.231 nan 4.420 nan 0.000 0.297 261 P C -0.685 176.765 177.300 0.250 0.000 1.303 261 P CA -0.254 63.026 63.100 0.300 0.000 0.753 261 P CB 0.648 32.509 31.700 0.268 0.000 1.281 262 T N -2.788 111.868 114.554 0.171 0.000 2.930 262 T HA 0.649 4.999 4.350 -0.001 0.000 0.290 262 T C -0.729 174.010 174.700 0.066 0.000 1.052 262 T CA -0.793 61.392 62.100 0.141 0.000 1.017 262 T CB 1.170 70.103 68.868 0.109 0.000 1.137 262 T HN 0.353 nan 8.240 nan 0.000 0.511 263 L N 0.672 121.920 121.223 0.041 0.000 2.410 263 L HA 0.782 5.121 4.340 -0.001 0.000 0.270 263 L C -1.043 175.802 176.870 -0.041 0.000 0.983 263 L CA -0.260 54.533 54.840 -0.078 0.000 0.822 263 L CB 2.281 44.211 42.059 -0.214 0.000 1.285 263 L HN 0.834 nan 8.230 nan 0.000 0.409 264 S N 5.711 121.370 115.700 -0.068 0.000 2.519 264 S HA 0.634 5.104 4.470 -0.001 0.000 0.309 264 S C -1.044 173.475 174.600 -0.134 0.000 1.100 264 S CA -0.559 57.603 58.200 -0.062 0.000 1.059 264 S CB 1.436 64.613 63.200 -0.038 0.000 1.008 264 S HN 0.484 nan 8.310 nan 0.000 0.478 265 L N 4.043 125.158 121.223 -0.179 0.000 2.282 265 L HA 0.401 4.740 4.340 -0.001 0.000 0.287 265 L C 0.485 177.180 176.870 -0.292 0.000 1.075 265 L CA -0.128 54.499 54.840 -0.356 0.000 0.839 265 L CB -0.105 41.617 42.059 -0.562 0.000 1.219 265 L HN 0.637 nan 8.230 nan 0.000 0.434 266 N N 2.560 121.113 118.700 -0.244 0.000 2.418 266 N HA 0.322 5.061 4.740 -0.001 0.000 0.283 266 N C 1.096 176.502 175.510 -0.174 0.000 1.267 266 N CA -0.190 52.766 53.050 -0.156 0.000 0.975 266 N CB 0.904 39.324 38.487 -0.112 0.000 1.167 266 N HN 0.495 nan 8.380 nan 0.000 0.581 267 R N -0.599 119.835 120.500 -0.111 0.000 3.862 267 R HA -0.248 4.092 4.340 -0.001 0.000 0.470 267 R C -0.766 175.478 176.300 -0.094 0.000 0.879 267 R CA 1.374 57.408 56.100 -0.110 0.000 1.508 267 R CB -2.371 27.839 30.300 -0.151 0.000 2.170 267 R HN 1.184 nan 8.270 nan 0.000 0.496 268 S N -1.585 114.085 115.700 -0.050 0.000 3.667 268 S HA -0.181 4.289 4.470 -0.001 0.000 0.405 268 S C 0.064 174.648 174.600 -0.026 0.000 0.913 268 S CA 0.871 59.096 58.200 0.042 0.000 1.288 268 S CB -1.904 61.295 63.200 -0.002 0.000 0.905 268 S HN 0.377 nan 8.310 nan 0.000 0.550 269 I N 2.269 122.774 120.570 -0.108 0.000 2.696 269 I HA 0.428 4.598 4.170 -0.001 0.000 0.284 269 I C 1.747 177.781 176.117 -0.138 0.000 1.129 269 I CA 1.248 62.341 61.300 -0.345 0.000 1.410 269 I CB 1.322 38.666 38.000 -1.093 0.000 1.399 269 I HN 0.781 nan 8.210 nan 0.000 0.579 270 T N -0.872 113.590 114.554 -0.154 0.000 3.087 270 T HA 0.256 4.606 4.350 -0.001 0.000 0.283 270 T C -0.079 174.592 174.700 -0.049 0.000 0.956 270 T CA -0.342 61.711 62.100 -0.078 0.000 0.894 270 T CB -0.076 68.748 68.868 -0.074 0.000 1.160 270 T HN 0.524 nan 8.240 nan 0.000 0.532 271 D N 0.401 120.761 120.400 -0.068 0.000 2.896 271 D HA 0.311 4.951 4.640 -0.001 0.000 0.241 271 D C 0.710 177.051 176.300 0.068 0.000 1.188 271 D CA -0.664 53.335 54.000 -0.001 0.000 0.879 271 D CB 2.328 43.119 40.800 -0.014 0.000 1.553 271 D HN -0.005 nan 8.370 nan 0.000 0.515 272 I N 3.542 124.218 120.570 0.178 0.000 2.315 272 I HA -0.206 3.963 4.170 -0.001 0.000 0.251 272 I C 1.629 177.949 176.117 0.339 0.000 1.125 272 I CA 1.713 63.217 61.300 0.341 0.000 1.392 272 I CB 0.116 38.231 38.000 0.191 0.000 1.065 272 I HN 0.483 nan 8.210 nan 0.000 0.424 273 E N -0.217 120.094 120.200 0.185 0.000 2.511 273 E HA -0.126 4.224 4.350 -0.001 0.000 0.196 273 E C 0.780 177.456 176.600 0.127 0.000 1.066 273 E CA 0.468 56.963 56.400 0.159 0.000 0.871 273 E CB -0.012 29.752 29.700 0.105 0.000 0.863 273 E HN 0.527 nan 8.360 nan 0.000 0.520 274 D N -0.416 120.022 120.400 0.064 0.000 2.349 274 D HA 0.035 4.675 4.640 -0.001 0.000 0.214 274 D C -0.215 176.031 176.300 -0.091 0.000 1.063 274 D CA 0.142 54.113 54.000 -0.049 0.000 0.847 274 D CB 0.105 40.812 40.800 -0.155 0.000 0.933 274 D HN 0.019 nan 8.370 nan 0.000 0.513 275 F N 1.224 121.187 119.950 0.022 0.000 2.471 275 F HA 0.225 4.752 4.527 -0.001 0.000 0.353 275 F C 1.563 177.411 175.800 0.080 0.000 1.113 275 F CA -0.067 57.939 58.000 0.011 0.000 1.262 275 F CB 0.849 39.888 39.000 0.064 0.000 1.146 275 F HN -0.272 nan 8.300 nan 0.000 0.578 276 T N 0.574 115.284 114.554 0.259 0.000 2.887 276 T HA 0.320 4.669 4.350 -0.001 0.000 0.292 276 T C 0.724 175.595 174.700 0.285 0.000 1.087 276 T CA -0.955 61.268 62.100 0.205 0.000 1.009 276 T CB 1.204 70.125 68.868 0.089 0.000 1.203 276 T HN 0.625 nan 8.240 nan 0.000 0.518 277 L N 0.318 121.651 121.223 0.185 0.000 2.051 277 L HA -0.146 4.194 4.340 -0.001 0.000 0.214 277 L C 1.588 178.580 176.870 0.202 0.000 1.076 277 L CA 2.115 57.048 54.840 0.155 0.000 0.758 277 L CB -0.382 41.692 42.059 0.025 0.000 0.890 277 L HN 0.760 nan 8.230 nan 0.000 0.433 278 D N -0.538 119.930 120.400 0.113 0.000 2.363 278 D HA -0.094 4.546 4.640 -0.001 0.000 0.226 278 D C 1.012 177.327 176.300 0.025 0.000 1.020 278 D CA 0.456 54.493 54.000 0.061 0.000 0.892 278 D CB 0.036 40.847 40.800 0.019 0.000 0.900 278 D HN 0.448 nan 8.370 nan 0.000 0.531 279 D N -0.053 120.352 120.400 0.009 0.000 2.349 279 D HA -0.016 4.624 4.640 -0.001 0.000 0.224 279 D C 0.054 176.136 176.300 -0.363 0.000 1.029 279 D CA 0.199 54.082 54.000 -0.195 0.000 0.879 279 D CB 0.057 40.693 40.800 -0.272 0.000 0.906 279 D HN 0.178 nan 8.370 nan 0.000 0.528 280 F N 1.251 121.161 119.950 -0.067 0.000 2.385 280 F HA 0.241 4.768 4.527 -0.001 0.000 0.360 280 F C 0.769 176.480 175.800 -0.148 0.000 1.122 280 F CA -1.031 56.886 58.000 -0.139 0.000 1.090 280 F CB 0.718 39.598 39.000 -0.200 0.000 1.150 280 F HN -0.342 nan 8.300 nan 0.000 0.472 281 N N 5.123 123.803 118.700 -0.033 0.000 2.558 281 N HA 0.317 5.057 4.740 -0.001 0.000 0.242 281 N C -1.054 174.413 175.510 -0.072 0.000 0.979 281 N CA -0.232 52.791 53.050 -0.045 0.000 0.931 281 N CB 0.428 38.886 38.487 -0.047 0.000 1.122 281 N HN 0.514 nan 8.380 nan 0.000 0.508 282 I N 3.198 123.716 120.570 -0.086 0.000 2.291 282 I HA 0.160 4.329 4.170 -0.001 0.000 0.290 282 I C 0.157 176.257 176.117 -0.029 0.000 1.050 282 I CA -0.425 60.810 61.300 -0.108 0.000 1.245 282 I CB 0.767 38.654 38.000 -0.188 0.000 1.405 282 I HN 0.290 nan 8.210 nan 0.000 0.478 283 Q N 6.014 125.817 119.800 0.006 0.000 2.256 283 Q HA 0.340 4.679 4.340 -0.001 0.000 0.257 283 Q C -0.190 175.856 176.000 0.077 0.000 0.936 283 Q CA -0.779 55.047 55.803 0.038 0.000 0.903 283 Q CB 1.441 30.206 28.738 0.045 0.000 1.263 283 Q HN 0.485 nan 8.270 nan 0.000 0.440 284 N N 1.367 120.104 118.700 0.062 0.000 2.756 284 N HA -0.238 4.502 4.740 -0.001 0.000 0.248 284 N C -1.579 173.947 175.510 0.027 0.000 1.062 284 N CA 0.778 53.882 53.050 0.090 0.000 0.696 284 N CB -1.205 37.416 38.487 0.224 0.000 0.946 284 N HN 0.662 nan 8.380 nan 0.000 0.548 285 Y N 0.748 120.860 120.300 -0.314 0.000 2.404 285 Y HA 0.282 4.831 4.550 -0.001 0.000 0.344 285 Y C 0.108 175.736 175.900 -0.455 0.000 0.970 285 Y CA -0.597 57.381 58.100 -0.204 0.000 1.180 285 Y CB 0.476 38.879 38.460 -0.096 0.000 1.138 285 Y HN 0.153 nan 8.280 nan 0.000 0.510 286 H N 7.024 125.945 119.070 -0.248 0.000 2.448 286 H HA 0.271 4.827 4.556 -0.001 0.000 0.237 286 H C -2.489 172.610 175.328 -0.381 0.000 1.391 286 H CA -1.740 54.128 56.048 -0.299 0.000 1.477 286 H CB 0.380 30.057 29.762 -0.142 0.000 1.520 286 H HN 0.538 nan 8.280 nan 0.000 0.502 287 P HA 0.093 nan 4.420 nan 0.000 0.278 287 P C -0.440 176.791 177.300 -0.117 0.000 1.266 287 P CA -0.499 62.431 63.100 -0.283 0.000 0.807 287 P CB 1.592 33.032 31.700 -0.434 0.000 1.094 288 Y N -0.563 119.693 120.300 -0.074 0.000 2.240 288 Y HA 0.119 4.668 4.550 -0.001 0.000 0.341 288 Y C 1.681 177.560 175.900 -0.035 0.000 1.326 288 Y CA 0.161 58.239 58.100 -0.037 0.000 1.569 288 Y CB -0.255 38.199 38.460 -0.012 0.000 1.426 288 Y HN 0.367 nan 8.280 nan 0.000 0.587 289 E N -0.465 119.825 120.200 0.151 0.000 2.478 289 E HA 0.006 4.355 4.350 -0.001 0.000 0.262 289 E C -0.194 176.451 176.600 0.075 0.000 1.243 289 E CA 0.189 56.635 56.400 0.078 0.000 1.039 289 E CB 0.009 29.749 29.700 0.066 0.000 0.983 289 E HN 0.452 nan 8.360 nan 0.000 0.479 290 T N 0.034 114.614 114.554 0.043 0.000 2.882 290 T HA 0.486 4.836 4.350 -0.001 0.000 0.287 290 T C -0.262 174.452 174.700 0.024 0.000 0.992 290 T CA -0.575 61.546 62.100 0.035 0.000 1.076 290 T CB 0.151 69.027 68.868 0.014 0.000 0.961 290 T HN 0.259 nan 8.240 nan 0.000 0.490 291 I N 4.612 125.193 120.570 0.019 0.000 2.362 291 I HA 0.340 4.510 4.170 -0.001 0.000 0.289 291 I C 0.231 176.342 176.117 -0.011 0.000 0.994 291 I CA -0.960 60.343 61.300 0.006 0.000 1.158 291 I CB 1.779 39.783 38.000 0.007 0.000 1.315 291 I HN 0.535 nan 8.210 nan 0.000 0.451 292 K N 7.702 128.092 120.400 -0.017 0.000 2.383 292 K HA 0.428 4.748 4.320 -0.001 0.000 0.286 292 K C -0.699 175.866 176.600 -0.057 0.000 1.051 292 K CA 0.273 56.542 56.287 -0.030 0.000 0.974 292 K CB 0.626 33.114 32.500 -0.020 0.000 0.968 292 K HN 0.509 nan 8.250 nan 0.000 0.475 293 M N 4.695 124.231 119.600 -0.106 0.000 2.067 293 M HA 0.138 4.618 4.480 -0.001 0.000 0.286 293 M C -0.570 175.656 176.300 -0.124 0.000 0.922 293 M CA -1.123 54.011 55.300 -0.278 0.000 0.937 293 M CB 1.559 33.824 32.600 -0.559 0.000 1.550 293 M HN 0.381 nan 8.290 nan 0.000 0.433 294 K N 4.269 124.715 120.400 0.077 0.000 2.368 294 K HA 0.320 4.639 4.320 -0.001 0.000 0.282 294 K C -0.447 176.253 176.600 0.167 0.000 1.035 294 K CA -0.064 56.285 56.287 0.104 0.000 0.973 294 K CB 1.294 33.834 32.500 0.066 0.000 0.957 294 K HN 0.834 nan 8.250 nan 0.000 0.474 295 M N 2.517 122.126 119.600 0.015 0.000 2.248 295 M HA -0.028 4.452 4.480 -0.001 0.000 0.337 295 M C -0.345 175.851 176.300 -0.173 0.000 1.121 295 M CA 0.573 55.830 55.300 -0.073 0.000 1.155 295 M CB 0.521 33.056 32.600 -0.109 0.000 1.514 295 M HN 0.733 nan 8.290 nan 0.000 0.452 296 S N 5.010 120.491 115.700 -0.365 0.000 2.582 296 S HA 0.321 4.791 4.470 -0.001 0.000 0.234 296 S C 0.323 174.779 174.600 -0.239 0.000 0.961 296 S CA -0.437 57.527 58.200 -0.394 0.000 0.953 296 S CB -0.841 61.872 63.200 -0.812 0.000 0.800 296 S HN 0.757 nan 8.310 nan 0.000 0.471 297 I N 0.000 120.454 120.570 -0.193 0.000 2.984 297 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 297 I CA 0.000 61.199 61.300 -0.169 0.000 1.566 297 I CB 0.000 37.931 38.000 -0.115 0.000 1.214 297 I HN 0.000 nan 8.210 nan 0.000 0.494