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 2vqp_1_A DATA FIRST_RESID 0 DATA SEQUENCE EMETYVNKLH EGSTYTAAVQ YNVLEKDDDP ASLTIWVPMF QSSMPADLLI DATA SEQUENCE KELANVNILV KQISTPKGPS LRVMINSRSA VLAQMPSKFT ICANVSLDDX DATA SEQUENCE SKLAYDVTTP CEIKACSLTC LKSKNMLTTV KDLTMKTLNP THDIIALCEF DATA SEQUENCE ENIVTSKKVI IPTYLRSISV RNKDLNTLEN ITTTEFKNAI TNAKIIPYSG DATA SEQUENCE LLLVITVTDN KGAFKYIKPQ SQFIVDLGAY LEKESIYYVT TNWKHTATRF DATA SEQUENCE AIKPRE 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.615 176.600 0.025 0.000 1.382 0 E CA 0.000 56.411 56.400 0.018 0.000 0.976 0 E CB 0.000 29.712 29.700 0.021 0.000 0.812 1 M N 2.664 122.274 119.600 0.017 0.000 2.426 1 M HA 0.384 4.864 4.480 0.000 0.000 0.289 1 M C -1.709 174.580 176.300 -0.018 0.000 1.168 1 M CA -0.426 54.886 55.300 0.019 0.000 0.933 1 M CB 2.019 34.633 32.600 0.023 0.000 1.750 1 M HN 0.592 nan 8.290 nan 0.000 0.494 2 E N 2.137 122.329 120.200 -0.014 0.000 2.331 2 E HA 0.473 4.823 4.350 0.000 0.000 0.272 2 E C -0.538 175.877 176.600 -0.310 0.000 1.036 2 E CA -0.258 56.055 56.400 -0.146 0.000 0.864 2 E CB 1.358 31.073 29.700 0.024 0.000 1.035 2 E HN 0.622 nan 8.360 nan 0.000 0.408 3 T N -0.274 113.936 114.554 -0.573 0.000 2.893 3 T HA 0.583 4.933 4.350 0.000 0.000 0.291 3 T C -1.171 172.994 174.700 -0.892 0.000 1.028 3 T CA -0.832 60.961 62.100 -0.510 0.000 0.995 3 T CB 0.665 69.406 68.868 -0.213 0.000 1.051 3 T HN 0.322 nan 8.240 nan 0.000 0.470 4 Y N 0.219 120.523 120.300 0.006 0.000 2.421 4 Y HA 0.617 5.167 4.550 0.000 0.000 0.339 4 Y C -0.717 175.178 175.900 -0.009 0.000 0.996 4 Y CA -1.237 56.867 58.100 0.006 0.000 1.046 4 Y CB 2.366 40.836 38.460 0.016 0.000 1.226 4 Y HN 0.644 nan 8.280 nan 0.000 0.445 5 V N 3.408 123.391 119.914 0.115 0.000 2.443 5 V HA 0.419 4.539 4.120 0.000 0.000 0.293 5 V C -0.869 175.242 176.094 0.029 0.000 1.021 5 V CA -0.873 61.450 62.300 0.038 0.000 0.848 5 V CB 1.684 33.503 31.823 -0.007 0.000 0.998 5 V HN 0.719 nan 8.190 nan 0.000 0.424 6 N N 3.919 122.621 118.700 0.004 0.000 2.479 6 N HA 0.364 5.104 4.740 0.000 0.000 0.261 6 N C -0.643 174.831 175.510 -0.060 0.000 0.979 6 N CA -0.548 52.495 53.050 -0.011 0.000 0.930 6 N CB 1.665 40.158 38.487 0.010 0.000 1.172 6 N HN 0.574 nan 8.380 nan 0.000 0.499 7 K N 4.524 124.880 120.400 -0.074 0.000 2.206 7 K HA 0.293 4.613 4.320 0.000 0.000 0.268 7 K C 0.785 177.346 176.600 -0.065 0.000 1.111 7 K CA -0.128 56.089 56.287 -0.116 0.000 0.955 7 K CB 0.896 33.314 32.500 -0.136 0.000 1.406 7 K HN 0.469 nan 8.250 nan 0.000 0.427 8 L N 1.468 122.668 121.223 -0.039 0.000 2.611 8 L HA 0.111 4.451 4.340 0.000 0.000 0.229 8 L C 0.232 177.147 176.870 0.075 0.000 1.137 8 L CA 0.011 54.854 54.840 0.005 0.000 0.901 8 L CB -0.461 41.597 42.059 -0.001 0.000 1.098 8 L HN 0.575 nan 8.230 nan 0.000 0.456 9 H N -0.628 118.394 119.070 -0.080 0.000 2.974 9 H HA 0.108 4.664 4.556 0.000 0.000 0.366 9 H C 0.609 175.897 175.328 -0.067 0.000 1.155 9 H CA -0.811 55.203 56.048 -0.057 0.000 1.186 9 H CB 1.464 31.208 29.762 -0.031 0.000 1.799 9 H HN 0.110 nan 8.280 nan 0.000 0.541 10 E N 2.653 122.481 120.200 -0.620 0.000 2.150 10 E HA 0.013 4.363 4.350 0.000 0.000 0.193 10 E C 0.629 176.917 176.600 -0.520 0.000 0.985 10 E CA 0.633 56.747 56.400 -0.477 0.000 0.814 10 E CB -0.077 29.435 29.700 -0.313 0.000 0.752 10 E HN 0.590 nan 8.360 nan 0.000 0.466 11 G N 0.673 108.890 108.800 -0.972 0.000 2.491 11 G HA2 0.032 3.992 3.960 0.000 0.000 0.238 11 G HA3 0.032 3.992 3.960 0.000 0.000 0.238 11 G C 0.482 175.341 174.900 -0.069 0.000 1.277 11 G CA 0.008 44.904 45.100 -0.340 0.000 0.851 11 G HN 0.117 nan 8.290 nan 0.000 0.573 12 S N 0.045 115.752 115.700 0.013 0.000 2.399 12 S HA -0.046 4.424 4.470 0.000 0.000 0.231 12 S C 1.436 176.141 174.600 0.176 0.000 1.022 12 S CA 1.038 59.290 58.200 0.086 0.000 0.983 12 S CB -0.015 63.212 63.200 0.046 0.000 0.803 12 S HN 0.659 nan 8.310 nan 0.000 0.480 13 T N 2.318 116.952 114.554 0.134 0.000 2.799 13 T HA 0.567 4.917 4.350 0.000 0.000 0.286 13 T C -0.627 174.206 174.700 0.221 0.000 0.973 13 T CA -0.440 61.709 62.100 0.081 0.000 1.035 13 T CB 0.679 69.565 68.868 0.030 0.000 0.932 13 T HN 0.412 nan 8.240 nan 0.000 0.469 14 Y N -1.066 119.257 120.300 0.038 0.000 2.670 14 Y HA 0.672 5.222 4.550 0.000 0.000 0.334 14 Y C -0.523 175.334 175.900 -0.072 0.000 1.185 14 Y CA -1.423 56.706 58.100 0.047 0.000 1.053 14 Y CB 0.532 39.030 38.460 0.064 0.000 1.298 14 Y HN 0.348 nan 8.280 nan 0.000 0.459 15 T N 2.410 116.991 114.554 0.046 0.000 2.743 15 T HA 0.633 4.983 4.350 0.000 0.000 0.293 15 T C -0.024 174.618 174.700 -0.097 0.000 0.945 15 T CA -0.176 61.847 62.100 -0.127 0.000 1.030 15 T CB 0.419 69.218 68.868 -0.116 0.000 0.912 15 T HN 0.855 nan 8.240 nan 0.000 0.483 16 A N 3.077 125.648 122.820 -0.415 0.000 2.354 16 A HA 0.664 4.984 4.320 0.000 0.000 0.281 16 A C 0.449 177.779 177.584 -0.423 0.000 1.174 16 A CA -0.760 51.023 52.037 -0.422 0.000 0.828 16 A CB 0.096 18.544 19.000 -0.921 0.000 1.099 16 A HN 0.963 nan 8.150 nan 0.000 0.516 17 A N 3.418 126.081 122.820 -0.261 0.000 2.328 17 A HA 0.590 4.910 4.320 0.000 0.000 0.318 17 A C -0.521 177.072 177.584 0.014 0.000 1.347 17 A CA -0.374 51.450 52.037 -0.356 0.000 0.842 17 A CB 0.358 18.954 19.000 -0.674 0.000 1.148 17 A HN 0.860 nan 8.150 nan 0.000 0.499 18 V N 2.403 122.466 119.914 0.248 0.000 2.513 18 V HA 0.581 4.701 4.120 0.000 0.000 0.299 18 V C -0.038 176.234 176.094 0.297 0.000 1.035 18 V CA -0.438 61.992 62.300 0.217 0.000 0.889 18 V CB 1.491 33.439 31.823 0.208 0.000 0.988 18 V HN 0.938 nan 8.190 nan 0.000 0.440 19 Q N 2.834 122.695 119.800 0.101 0.000 2.285 19 Q HA 0.533 4.873 4.340 0.000 0.000 0.269 19 Q C -2.114 173.858 176.000 -0.047 0.000 1.030 19 Q CA -0.565 55.321 55.803 0.139 0.000 0.788 19 Q CB 1.972 30.817 28.738 0.179 0.000 1.266 19 Q HN 0.709 nan 8.270 nan 0.000 0.438 20 Y N 1.758 122.137 120.300 0.131 0.000 2.360 20 Y HA 0.439 4.989 4.550 0.000 0.000 0.337 20 Y C 0.014 175.904 175.900 -0.017 0.000 1.039 20 Y CA -0.756 57.374 58.100 0.050 0.000 1.109 20 Y CB 1.505 39.991 38.460 0.043 0.000 1.201 20 Y HN 0.515 nan 8.280 nan 0.000 0.458 21 N N 2.948 121.650 118.700 0.004 0.000 2.408 21 N HA 0.512 5.252 4.740 0.000 0.000 0.280 21 N C -1.045 174.362 175.510 -0.171 0.000 1.002 21 N CA -0.349 52.576 53.050 -0.208 0.000 0.907 21 N CB 2.300 40.315 38.487 -0.787 0.000 1.161 21 N HN 0.471 nan 8.380 nan 0.000 0.488 22 V N -0.486 119.378 119.914 -0.083 0.000 3.102 22 V HA 0.710 4.830 4.120 0.000 0.000 0.312 22 V C -1.083 175.001 176.094 -0.017 0.000 1.135 22 V CA -0.953 61.319 62.300 -0.046 0.000 1.022 22 V CB 2.219 34.016 31.823 -0.044 0.000 1.056 22 V HN 0.377 nan 8.190 nan 0.000 0.436 23 L N 1.772 122.990 121.223 -0.008 0.000 2.409 23 L HA 0.559 4.899 4.340 0.000 0.000 0.272 23 L C -0.008 176.857 176.870 -0.009 0.000 0.980 23 L CA -0.303 54.544 54.840 0.011 0.000 0.826 23 L CB 1.657 43.739 42.059 0.037 0.000 1.268 23 L HN 1.064 nan 8.230 nan 0.000 0.407 24 E N 3.787 123.979 120.200 -0.014 0.000 2.502 24 E HA -0.061 4.289 4.350 0.000 0.000 0.261 24 E C -0.589 176.001 176.600 -0.017 0.000 0.974 24 E CA 0.235 56.620 56.400 -0.025 0.000 0.936 24 E CB 0.563 30.248 29.700 -0.025 0.000 0.926 24 E HN 0.427 nan 8.360 nan 0.000 0.459 25 K N 4.300 124.685 120.400 -0.024 0.000 2.127 25 K HA 0.111 4.431 4.320 0.000 0.000 0.261 25 K C -0.855 175.736 176.600 -0.015 0.000 1.129 25 K CA -0.010 56.267 56.287 -0.017 0.000 0.993 25 K CB 0.285 32.771 32.500 -0.023 0.000 1.410 25 K HN 0.417 nan 8.250 nan 0.000 0.380 26 D N 0.663 121.058 120.400 -0.008 0.000 2.764 26 D HA 0.085 4.725 4.640 0.000 0.000 0.293 26 D C -1.411 174.888 176.300 -0.001 0.000 1.287 26 D CA -0.595 53.401 54.000 -0.007 0.000 0.768 26 D CB 1.412 42.206 40.800 -0.010 0.000 1.288 26 D HN 0.146 nan 8.370 nan 0.000 0.426 27 D N 0.376 120.776 120.400 -0.000 0.000 2.362 27 D HA 0.264 4.904 4.640 0.000 0.000 0.242 27 D C 0.014 176.316 176.300 0.003 0.000 1.132 27 D CA 0.425 54.427 54.000 0.003 0.000 0.907 27 D CB 0.334 41.135 40.800 0.003 0.000 1.195 27 D HN 0.351 nan 8.370 nan 0.000 0.429 28 D N 0.070 120.474 120.400 0.006 0.000 2.735 28 D HA -0.119 4.521 4.640 0.000 0.000 0.235 28 D C -2.326 173.977 176.300 0.005 0.000 1.175 28 D CA -0.118 53.886 54.000 0.006 0.000 0.683 28 D CB -0.412 40.391 40.800 0.005 0.000 1.008 28 D HN 0.175 nan 8.370 nan 0.000 0.416 29 P HA 0.375 nan 4.420 nan 0.000 0.279 29 P C -0.441 176.863 177.300 0.007 0.000 1.239 29 P CA -0.491 62.612 63.100 0.005 0.000 0.789 29 P CB 1.125 32.832 31.700 0.011 0.000 0.933 30 A N 2.513 125.331 122.820 -0.004 0.000 2.425 30 A HA 0.385 4.705 4.320 0.000 0.000 0.249 30 A C 0.504 178.093 177.584 0.008 0.000 1.084 30 A CA 0.005 52.040 52.037 -0.005 0.000 0.781 30 A CB -0.242 18.743 19.000 -0.025 0.000 1.019 30 A HN 0.530 nan 8.150 nan 0.000 0.490 31 S N 0.931 116.645 115.700 0.023 0.000 2.482 31 S HA 0.749 5.219 4.470 0.000 0.000 0.303 31 S C -0.762 173.863 174.600 0.042 0.000 1.091 31 S CA -0.495 57.735 58.200 0.050 0.000 1.057 31 S CB 0.181 63.434 63.200 0.088 0.000 1.031 31 S HN 1.540 nan 8.310 nan 0.000 0.485 32 L N 1.524 122.770 121.223 0.040 0.000 2.671 32 L HA 0.822 5.162 4.340 0.000 0.000 0.259 32 L C -0.922 175.979 176.870 0.051 0.000 1.021 32 L CA -0.668 54.195 54.840 0.039 0.000 0.871 32 L CB 1.671 43.730 42.059 -0.001 0.000 1.472 32 L HN 0.432 nan 8.230 nan 0.000 0.410 33 T N 1.708 116.320 114.554 0.097 0.000 2.841 33 T HA 0.773 5.123 4.350 0.000 0.000 0.283 33 T C -0.629 174.179 174.700 0.180 0.000 1.000 33 T CA -0.110 62.080 62.100 0.150 0.000 0.977 33 T CB 1.306 70.289 68.868 0.192 0.000 0.979 33 T HN 0.538 nan 8.240 nan 0.000 0.446 34 I N 3.204 123.873 120.570 0.165 0.000 2.433 34 I HA 0.593 4.763 4.170 0.000 0.000 0.292 34 I C -0.981 175.269 176.117 0.222 0.000 1.001 34 I CA -0.919 60.401 61.300 0.033 0.000 1.119 34 I CB 1.517 39.550 38.000 0.055 0.000 1.289 34 I HN 0.724 nan 8.210 nan 0.000 0.438 35 W N 5.657 127.003 121.300 0.077 0.000 2.632 35 W HA 0.794 5.454 4.660 0.000 0.000 0.328 35 W C -1.629 174.868 176.519 -0.037 0.000 1.044 35 W CA -1.174 56.128 57.345 -0.072 0.000 1.225 35 W CB 0.297 29.422 29.460 -0.558 0.000 1.396 35 W HN 0.021 nan 8.180 nan 0.000 0.499 36 V N 4.102 124.104 119.914 0.146 0.000 2.509 36 V HA 0.302 4.422 4.120 0.000 0.000 0.284 36 V C -1.762 174.324 176.094 -0.012 0.000 1.047 36 V CA -2.150 60.031 62.300 -0.199 0.000 0.952 36 V CB 1.027 32.935 31.823 0.141 0.000 0.988 36 V HN 0.396 nan 8.190 nan 0.000 0.469 37 P HA 0.051 nan 4.420 nan 0.000 0.264 37 P C 0.082 177.505 177.300 0.205 0.000 1.183 37 P CA 0.303 63.405 63.100 0.004 0.000 0.763 37 P CB 0.263 31.886 31.700 -0.129 0.000 0.807 38 M N 3.993 123.721 119.600 0.214 0.000 2.250 38 M HA 0.162 4.642 4.480 0.000 0.000 0.337 38 M C 0.221 176.629 176.300 0.180 0.000 1.161 38 M CA 1.180 56.534 55.300 0.089 0.000 1.088 38 M CB -0.456 32.110 32.600 -0.057 0.000 1.639 38 M HN 0.335 nan 8.290 nan 0.000 0.447 39 F N -0.421 119.507 119.950 -0.037 0.000 2.631 39 F HA 0.550 5.077 4.527 0.000 0.000 0.308 39 F C -1.130 174.622 175.800 -0.080 0.000 1.097 39 F CA -1.304 56.670 58.000 -0.044 0.000 0.952 39 F CB 1.230 40.211 39.000 -0.031 0.000 1.307 39 F HN 0.425 nan 8.300 nan 0.000 0.450 40 Q N 1.796 121.585 119.800 -0.017 0.000 2.235 40 Q HA 0.606 4.946 4.340 0.000 0.000 0.250 40 Q C -0.817 175.081 176.000 -0.170 0.000 0.909 40 Q CA -0.732 54.962 55.803 -0.181 0.000 0.910 40 Q CB 1.920 30.600 28.738 -0.096 0.000 1.223 40 Q HN 0.788 nan 8.270 nan 0.000 0.432 41 S N -0.038 115.381 115.700 -0.469 0.000 2.618 41 S HA 0.465 4.935 4.470 0.000 0.000 0.277 41 S C -0.489 173.802 174.600 -0.515 0.000 1.138 41 S CA -0.543 57.419 58.200 -0.397 0.000 0.844 41 S CB 1.674 64.661 63.200 -0.355 0.000 1.127 41 S HN 0.503 nan 8.310 nan 0.000 0.474 42 S N 1.611 117.182 115.700 -0.214 0.000 2.730 42 S HA 0.271 4.741 4.470 0.000 0.000 0.244 42 S C 0.095 174.720 174.600 0.041 0.000 1.022 42 S CA -0.420 57.735 58.200 -0.075 0.000 1.014 42 S CB 0.044 63.229 63.200 -0.024 0.000 0.963 42 S HN 0.714 nan 8.310 nan 0.000 0.540 43 M N 3.473 123.103 119.600 0.051 0.000 2.200 43 M HA 0.296 4.776 4.480 0.000 0.000 0.355 43 M C -2.805 173.622 176.300 0.212 0.000 1.283 43 M CA -1.813 53.554 55.300 0.113 0.000 1.124 43 M CB 0.567 33.228 32.600 0.102 0.000 1.625 43 M HN -0.182 nan 8.290 nan 0.000 0.463 44 P HA -0.030 nan 4.420 nan 0.000 0.261 44 P C -0.275 177.088 177.300 0.105 0.000 1.173 44 P CA 0.241 63.410 63.100 0.115 0.000 0.760 44 P CB 0.571 32.304 31.700 0.054 0.000 0.783 45 A N 3.991 126.825 122.820 0.023 0.000 1.917 45 A HA -0.245 4.075 4.320 0.000 0.000 0.219 45 A C 1.732 179.320 177.584 0.007 0.000 1.182 45 A CA 1.944 53.967 52.037 -0.023 0.000 0.633 45 A CB -0.982 17.888 19.000 -0.216 0.000 0.819 45 A HN 0.482 nan 8.150 nan 0.000 0.448 46 D N -0.512 119.884 120.400 -0.007 0.000 2.312 46 D HA -0.003 4.637 4.640 0.000 0.000 0.211 46 D C 1.816 178.127 176.300 0.019 0.000 0.964 46 D CA 0.695 54.695 54.000 -0.001 0.000 0.877 46 D CB -0.058 40.736 40.800 -0.010 0.000 0.924 46 D HN 0.516 nan 8.370 nan 0.000 0.515 47 L N -0.257 120.989 121.223 0.037 0.000 2.168 47 L HA -0.001 4.340 4.340 0.000 0.000 0.203 47 L C 2.210 179.120 176.870 0.067 0.000 1.078 47 L CA 0.115 54.983 54.840 0.047 0.000 0.780 47 L CB -0.205 41.883 42.059 0.048 0.000 0.939 47 L HN 0.012 nan 8.230 nan 0.000 0.451 48 L N 0.406 121.687 121.223 0.096 0.000 2.079 48 L HA -0.210 4.130 4.340 0.000 0.000 0.210 48 L C 2.339 179.275 176.870 0.110 0.000 1.081 48 L CA 1.595 56.511 54.840 0.127 0.000 0.752 48 L CB -0.420 41.755 42.059 0.192 0.000 0.896 48 L HN 0.131 nan 8.230 nan 0.000 0.433 49 I N -0.354 120.262 120.570 0.077 0.000 2.286 49 I HA -0.299 3.871 4.170 0.000 0.000 0.248 49 I C 2.330 178.478 176.117 0.053 0.000 1.115 49 I CA 1.578 62.910 61.300 0.053 0.000 1.392 49 I CB -0.449 37.561 38.000 0.016 0.000 1.065 49 I HN 0.284 nan 8.210 nan 0.000 0.418 50 K N 0.135 120.562 120.400 0.046 0.000 2.103 50 K HA -0.173 4.147 4.320 0.000 0.000 0.207 50 K C 1.918 178.554 176.600 0.060 0.000 1.048 50 K CA 1.456 57.769 56.287 0.042 0.000 0.930 50 K CB -0.246 32.274 32.500 0.033 0.000 0.716 50 K HN 0.349 nan 8.250 nan 0.000 0.444 51 E N 1.077 121.322 120.200 0.075 0.000 2.072 51 E HA -0.091 4.259 4.350 0.000 0.000 0.190 51 E C 2.148 178.817 176.600 0.115 0.000 0.982 51 E CA 0.816 57.267 56.400 0.084 0.000 0.803 51 E CB -0.264 29.487 29.700 0.085 0.000 0.755 51 E HN 0.296 nan 8.360 nan 0.000 0.453 52 L N 0.686 121.998 121.223 0.148 0.000 2.131 52 L HA -0.117 4.223 4.340 0.000 0.000 0.210 52 L C 2.350 179.381 176.870 0.268 0.000 1.092 52 L CA 1.078 56.054 54.840 0.228 0.000 0.759 52 L CB -0.483 41.687 42.059 0.185 0.000 0.903 52 L HN 0.046 nan 8.230 nan 0.000 0.435 53 A N -0.343 122.576 122.820 0.165 0.000 2.119 53 A HA -0.117 4.203 4.320 0.000 0.000 0.217 53 A C 1.616 179.268 177.584 0.114 0.000 1.153 53 A CA 1.204 53.330 52.037 0.148 0.000 0.692 53 A CB -0.539 18.505 19.000 0.074 0.000 0.799 53 A HN 0.509 nan 8.150 nan 0.000 0.458 54 N N -0.534 118.222 118.700 0.093 0.000 2.214 54 N HA 0.214 4.955 4.740 0.000 0.000 0.214 54 N C 0.153 175.683 175.510 0.033 0.000 1.132 54 N CA 0.113 53.194 53.050 0.052 0.000 0.856 54 N CB 0.931 39.442 38.487 0.040 0.000 1.020 54 N HN 0.400 nan 8.380 nan 0.000 0.509 55 V N -1.567 118.370 119.914 0.038 0.000 3.214 55 V HA 0.415 4.535 4.120 0.000 0.000 0.306 55 V C -0.115 175.937 176.094 -0.069 0.000 1.078 55 V CA -0.748 61.540 62.300 -0.019 0.000 1.077 55 V CB 1.197 32.997 31.823 -0.039 0.000 1.121 55 V HN 0.046 nan 8.190 nan 0.000 0.468 56 N N 1.544 120.190 118.700 -0.091 0.000 2.342 56 N HA 0.635 5.375 4.740 0.000 0.000 0.293 56 N C -1.001 174.417 175.510 -0.154 0.000 1.026 56 N CA -0.258 52.727 53.050 -0.108 0.000 0.857 56 N CB 1.928 40.370 38.487 -0.076 0.000 1.256 56 N HN 0.734 nan 8.380 nan 0.000 0.484 57 I N 2.234 122.696 120.570 -0.181 0.000 2.441 57 I HA 0.416 4.586 4.170 0.000 0.000 0.295 57 I C -0.742 175.275 176.117 -0.167 0.000 0.994 57 I CA -0.763 60.408 61.300 -0.214 0.000 1.144 57 I CB 1.360 39.189 38.000 -0.286 0.000 1.314 57 I HN 0.135 nan 8.210 nan 0.000 0.445 58 L N 6.775 127.894 121.223 -0.174 0.000 2.354 58 L HA 0.748 5.088 4.340 0.000 0.000 0.264 58 L C -0.387 176.369 176.870 -0.190 0.000 1.008 58 L CA -0.771 53.976 54.840 -0.155 0.000 0.819 58 L CB 2.027 44.008 42.059 -0.129 0.000 1.339 58 L HN 0.390 nan 8.230 nan 0.000 0.420 59 V N -0.915 118.898 119.914 -0.168 0.000 3.040 59 V HA 0.800 4.920 4.120 0.000 0.000 0.312 59 V C -1.005 174.993 176.094 -0.159 0.000 1.115 59 V CA -0.812 61.374 62.300 -0.189 0.000 0.998 59 V CB 2.065 33.777 31.823 -0.185 0.000 1.042 59 V HN 0.766 nan 8.190 nan 0.000 0.433 60 K N 1.868 122.167 120.400 -0.168 0.000 2.581 60 K HA 0.418 4.738 4.320 0.000 0.000 0.249 60 K C -1.139 175.363 176.600 -0.163 0.000 0.966 60 K CA -0.479 55.722 56.287 -0.143 0.000 0.811 60 K CB 2.307 34.740 32.500 -0.112 0.000 1.223 60 K HN 0.991 nan 8.250 nan 0.000 0.438 61 Q N 5.453 125.126 119.800 -0.212 0.000 2.279 61 Q HA 0.413 4.753 4.340 0.000 0.000 0.256 61 Q C -0.561 175.309 176.000 -0.217 0.000 0.937 61 Q CA -0.523 55.087 55.803 -0.322 0.000 0.933 61 Q CB 0.619 28.995 28.738 -0.604 0.000 1.189 61 Q HN 0.635 nan 8.270 nan 0.000 0.417 62 I N -0.556 119.973 120.570 -0.068 0.000 3.002 62 I HA 0.634 4.804 4.170 0.000 0.000 0.310 62 I C -0.819 175.435 176.117 0.229 0.000 1.087 62 I CA -1.093 60.282 61.300 0.124 0.000 1.017 62 I CB 2.518 40.544 38.000 0.044 0.000 1.226 62 I HN 0.315 nan 8.210 nan 0.000 0.443 63 S N 1.374 117.204 115.700 0.217 0.000 2.489 63 S HA 0.704 5.174 4.470 0.000 0.000 0.291 63 S C -0.106 174.537 174.600 0.071 0.000 1.151 63 S CA -0.463 57.823 58.200 0.142 0.000 1.082 63 S CB 1.404 64.636 63.200 0.053 0.000 1.019 63 S HN 0.893 nan 8.310 nan 0.000 0.492 64 T N -0.372 114.217 114.554 0.059 0.000 2.865 64 T HA 0.545 4.895 4.350 0.000 0.000 0.294 64 T C -2.465 172.253 174.700 0.030 0.000 1.119 64 T CA -1.891 60.232 62.100 0.038 0.000 1.007 64 T CB 0.898 69.788 68.868 0.036 0.000 1.225 64 T HN 0.182 nan 8.240 nan 0.000 0.515 65 P HA 0.014 nan 4.420 nan 0.000 0.218 65 P C 1.056 178.370 177.300 0.023 0.000 1.146 65 P CA 0.845 63.956 63.100 0.020 0.000 0.813 65 P CB 0.106 31.817 31.700 0.017 0.000 0.778 66 K N -1.076 119.341 120.400 0.029 0.000 2.426 66 K HA 0.290 4.610 4.320 0.000 0.000 0.193 66 K C 1.288 177.910 176.600 0.036 0.000 1.028 66 K CA 0.722 57.028 56.287 0.032 0.000 1.047 66 K CB 0.143 32.666 32.500 0.037 0.000 0.821 66 K HN 0.257 nan 8.250 nan 0.000 0.513 67 G N 1.881 110.706 108.800 0.041 0.000 2.342 67 G HA2 -0.142 3.818 3.960 0.000 0.000 0.220 67 G HA3 -0.142 3.818 3.960 0.000 0.000 0.220 67 G C -3.000 171.946 174.900 0.077 0.000 1.243 67 G CA -1.035 44.097 45.100 0.053 0.000 1.083 67 G HN -0.104 nan 8.290 nan 0.000 0.500 68 P HA 0.477 nan 4.420 nan 0.000 0.271 68 P C -0.492 176.836 177.300 0.047 0.000 1.220 68 P CA 0.344 63.514 63.100 0.118 0.000 0.768 68 P CB 1.432 33.207 31.700 0.124 0.000 0.848 69 S N 2.071 117.782 115.700 0.019 0.000 2.599 69 S HA 0.594 5.064 4.470 0.000 0.000 0.287 69 S C -0.890 173.663 174.600 -0.079 0.000 1.105 69 S CA -0.546 57.643 58.200 -0.018 0.000 0.899 69 S CB 1.032 64.233 63.200 0.001 0.000 1.100 69 S HN 0.241 nan 8.310 nan 0.000 0.482 70 L N 2.645 123.804 121.223 -0.107 0.000 2.319 70 L HA 0.497 4.837 4.340 0.000 0.000 0.281 70 L C -0.190 176.568 176.870 -0.187 0.000 1.005 70 L CA -0.324 54.419 54.840 -0.162 0.000 0.828 70 L CB 1.100 43.048 42.059 -0.185 0.000 1.227 70 L HN 0.497 nan 8.230 nan 0.000 0.415 71 R N 2.830 123.217 120.500 -0.187 0.000 2.340 71 R HA 0.524 4.864 4.340 0.000 0.000 0.300 71 R C -0.919 175.185 176.300 -0.327 0.000 1.069 71 R CA -0.384 55.580 56.100 -0.227 0.000 0.984 71 R CB 1.291 31.494 30.300 -0.162 0.000 1.003 71 R HN 0.294 nan 8.270 nan 0.000 0.459 72 V N 4.820 124.416 119.914 -0.531 0.000 2.555 72 V HA 0.473 4.593 4.120 0.000 0.000 0.302 72 V C 0.087 175.814 176.094 -0.611 0.000 1.038 72 V CA -0.772 61.129 62.300 -0.665 0.000 0.887 72 V CB 1.954 33.094 31.823 -1.138 0.000 0.991 72 V HN 0.692 nan 8.190 nan 0.000 0.434 73 M N 6.147 125.511 119.600 -0.394 0.000 2.259 73 M HA 0.662 5.142 4.480 0.000 0.000 0.304 73 M C -1.933 174.235 176.300 -0.219 0.000 1.019 73 M CA -0.393 54.746 55.300 -0.267 0.000 0.922 73 M CB 1.559 34.048 32.600 -0.185 0.000 1.600 73 M HN 0.570 nan 8.290 nan 0.000 0.433 74 I N 4.846 125.322 120.570 -0.157 0.000 2.382 74 I HA 0.356 4.526 4.170 0.000 0.000 0.286 74 I C -0.667 175.400 176.117 -0.083 0.000 1.002 74 I CA -0.892 60.336 61.300 -0.119 0.000 1.135 74 I CB 1.608 39.571 38.000 -0.062 0.000 1.288 74 I HN 0.665 nan 8.210 nan 0.000 0.448 75 N N 4.088 122.737 118.700 -0.085 0.000 2.479 75 N HA 0.456 5.197 4.740 0.000 0.000 0.285 75 N C -0.715 174.768 175.510 -0.046 0.000 1.075 75 N CA -0.106 52.908 53.050 -0.060 0.000 0.967 75 N CB 1.976 40.427 38.487 -0.059 0.000 1.137 75 N HN 0.534 nan 8.380 nan 0.000 0.472 76 S N 0.548 116.230 115.700 -0.030 0.000 2.535 76 S HA 0.356 4.826 4.470 0.000 0.000 0.272 76 S C 0.003 174.597 174.600 -0.010 0.000 1.149 76 S CA -0.701 57.490 58.200 -0.014 0.000 0.888 76 S CB 0.904 64.101 63.200 -0.005 0.000 1.110 76 S HN 0.544 nan 8.310 nan 0.000 0.463 77 R N 1.332 121.830 120.500 -0.003 0.000 2.317 77 R HA 0.258 4.598 4.340 0.000 0.000 0.208 77 R C -0.093 176.211 176.300 0.006 0.000 0.914 77 R CA 0.010 56.110 56.100 -0.001 0.000 1.060 77 R CB 0.383 30.683 30.300 0.000 0.000 1.015 77 R HN 0.380 nan 8.270 nan 0.000 0.498 78 S N 0.929 116.636 115.700 0.011 0.000 2.452 78 S HA 0.278 4.748 4.470 0.000 0.000 0.284 78 S C 1.101 175.709 174.600 0.014 0.000 1.171 78 S CA -0.431 57.780 58.200 0.019 0.000 1.064 78 S CB 1.720 64.940 63.200 0.033 0.000 0.967 78 S HN 0.319 nan 8.310 nan 0.000 0.484 79 A N 3.550 126.378 122.820 0.013 0.000 1.917 79 A HA -0.102 4.218 4.320 0.000 0.000 0.219 79 A C 2.116 179.706 177.584 0.011 0.000 1.182 79 A CA 1.873 53.916 52.037 0.009 0.000 0.633 79 A CB -0.791 18.215 19.000 0.011 0.000 0.819 79 A HN 0.677 nan 8.150 nan 0.000 0.448 80 V N 0.060 119.988 119.914 0.024 0.000 2.626 80 V HA -0.114 4.006 4.120 0.000 0.000 0.252 80 V C 2.019 178.126 176.094 0.022 0.000 1.067 80 V CA 1.711 64.031 62.300 0.034 0.000 1.081 80 V CB -0.399 31.459 31.823 0.058 0.000 0.686 80 V HN 0.572 nan 8.190 nan 0.000 0.468 81 L N 0.273 121.500 121.223 0.007 0.000 2.622 81 L HA 0.054 4.394 4.340 0.000 0.000 0.233 81 L C 2.552 179.371 176.870 -0.084 0.000 1.156 81 L CA 0.693 55.508 54.840 -0.043 0.000 0.866 81 L CB -0.857 41.194 42.059 -0.013 0.000 0.980 81 L HN 0.421 nan 8.230 nan 0.000 0.448 82 A N -0.004 122.787 122.820 -0.049 0.000 2.024 82 A HA -0.239 4.081 4.320 0.000 0.000 0.220 82 A C 2.212 179.747 177.584 -0.080 0.000 1.164 82 A CA 1.395 53.401 52.037 -0.053 0.000 0.643 82 A CB -0.288 18.697 19.000 -0.025 0.000 0.806 82 A HN 0.515 nan 8.150 nan 0.000 0.451 83 Q N -1.721 118.025 119.800 -0.089 0.000 2.369 83 Q HA 0.076 4.417 4.340 0.000 0.000 0.206 83 Q C 0.846 176.638 176.000 -0.347 0.000 0.963 83 Q CA 0.445 56.194 55.803 -0.089 0.000 0.894 83 Q CB -0.055 28.720 28.738 0.062 0.000 0.965 83 Q HN 0.751 nan 8.270 nan 0.000 0.475 84 M N 1.459 120.714 119.600 -0.575 0.000 2.300 84 M HA 0.310 4.790 4.480 0.000 0.000 0.348 84 M C -2.401 173.656 176.300 -0.406 0.000 1.151 84 M CA -2.456 52.252 55.300 -0.987 0.000 1.046 84 M CB 1.366 33.446 32.600 -0.867 0.000 1.647 84 M HN -0.250 nan 8.290 nan 0.000 0.451 85 P HA 0.027 nan 4.420 nan 0.000 0.262 85 P C -0.520 176.833 177.300 0.087 0.000 1.182 85 P CA 0.122 63.193 63.100 -0.049 0.000 0.761 85 P CB 0.536 32.210 31.700 -0.043 0.000 0.795 86 S N 1.704 117.462 115.700 0.096 0.000 2.512 86 S HA 0.199 4.669 4.470 0.000 0.000 0.216 86 S C 0.423 175.044 174.600 0.034 0.000 1.006 86 S CA 0.001 58.242 58.200 0.069 0.000 0.915 86 S CB 0.121 63.317 63.200 -0.006 0.000 0.824 86 S HN 0.319 nan 8.310 nan 0.000 0.497 87 K N 0.873 121.328 120.400 0.092 0.000 2.535 87 K HA 0.586 4.906 4.320 0.000 0.000 0.250 87 K C -1.736 174.930 176.600 0.110 0.000 0.948 87 K CA -0.558 55.701 56.287 -0.047 0.000 0.796 87 K CB 2.080 34.552 32.500 -0.046 0.000 1.216 87 K HN 0.375 nan 8.250 nan 0.000 0.432 88 F N -2.012 117.897 119.950 -0.069 0.000 2.817 88 F HA 0.523 5.050 4.527 0.000 0.000 0.317 88 F C -1.179 174.565 175.800 -0.094 0.000 1.168 88 F CA -0.967 56.993 58.000 -0.065 0.000 0.911 88 F CB 1.340 40.305 39.000 -0.058 0.000 1.337 88 F HN 0.136 nan 8.300 nan 0.000 0.464 89 T N 2.587 117.229 114.554 0.147 0.000 2.876 89 T HA 0.782 5.132 4.350 0.000 0.000 0.289 89 T C -0.629 174.105 174.700 0.056 0.000 1.014 89 T CA -0.547 61.561 62.100 0.014 0.000 0.986 89 T CB 1.664 70.535 68.868 0.005 0.000 1.021 89 T HN 0.841 nan 8.240 nan 0.000 0.458 90 I N -1.305 119.225 120.570 -0.066 0.000 3.042 90 I HA 0.702 4.872 4.170 0.000 0.000 0.310 90 I C 0.073 176.163 176.117 -0.046 0.000 1.117 90 I CA -1.324 59.904 61.300 -0.120 0.000 1.003 90 I CB 1.559 39.216 38.000 -0.572 0.000 1.228 90 I HN 0.704 nan 8.210 nan 0.000 0.443 91 C N 3.810 123.157 119.300 0.079 0.000 2.638 91 C HA 0.476 4.936 4.460 0.000 0.000 0.410 91 C C 1.833 176.870 174.990 0.079 0.000 1.404 91 C CA 0.438 59.520 59.018 0.106 0.000 1.651 91 C CB -0.244 27.606 27.740 0.183 0.000 2.495 91 C HN 0.972 nan 8.230 nan 0.000 0.606 92 A N 4.929 127.767 122.820 0.029 0.000 1.930 92 A HA -0.144 4.176 4.320 0.000 0.000 0.217 92 A C 2.002 179.612 177.584 0.043 0.000 1.175 92 A CA 2.101 54.141 52.037 0.005 0.000 0.627 92 A CB -0.755 18.224 19.000 -0.035 0.000 0.815 92 A HN 0.980 nan 8.150 nan 0.000 0.443 93 N N -0.345 118.390 118.700 0.058 0.000 2.120 93 N HA -0.117 4.623 4.740 0.000 0.000 0.188 93 N C 1.479 177.032 175.510 0.073 0.000 1.024 93 N CA 1.413 54.496 53.050 0.054 0.000 0.852 93 N CB -0.166 38.346 38.487 0.043 0.000 1.003 93 N HN 0.275 nan 8.380 nan 0.000 0.424 94 V N -0.181 119.808 119.914 0.126 0.000 2.407 94 V HA -0.152 3.968 4.120 0.000 0.000 0.245 94 V C 2.337 178.561 176.094 0.218 0.000 1.041 94 V CA 1.434 63.822 62.300 0.146 0.000 1.040 94 V CB -0.330 31.590 31.823 0.163 0.000 0.671 94 V HN 0.310 nan 8.190 nan 0.000 0.455 95 S N -0.821 115.048 115.700 0.280 0.000 2.345 95 S HA -0.008 4.462 4.470 0.000 0.000 0.220 95 S C 0.924 175.590 174.600 0.110 0.000 1.031 95 S CA 0.750 59.089 58.200 0.231 0.000 0.996 95 S CB -0.296 62.927 63.200 0.038 0.000 0.882 95 S HN 0.381 nan 8.310 nan 0.000 0.445 96 L N 2.351 123.607 121.223 0.055 0.000 2.410 96 L HA 0.138 4.478 4.340 0.000 0.000 0.273 96 L C 0.818 177.706 176.870 0.030 0.000 1.152 96 L CA -0.511 54.343 54.840 0.023 0.000 0.855 96 L CB 0.807 42.862 42.059 -0.007 0.000 1.129 96 L HN 0.242 nan 8.230 nan 0.000 0.463 97 D N 0.849 121.266 120.400 0.028 0.000 2.144 97 D HA -0.087 4.553 4.640 0.000 0.000 0.200 97 D C 0.029 176.333 176.300 0.006 0.000 0.978 97 D CA 1.244 55.255 54.000 0.019 0.000 0.833 97 D CB 0.055 40.872 40.800 0.027 0.000 0.961 97 D HN 0.648 nan 8.370 nan 0.000 0.470 101 K N -0.622 119.775 120.400 -0.005 0.000 2.353 101 K HA 0.519 4.839 4.320 0.000 0.000 0.195 101 K C -0.514 176.071 176.600 -0.025 0.000 1.031 101 K CA 0.259 56.541 56.287 -0.009 0.000 1.079 101 K CB 0.101 32.596 32.500 -0.008 0.000 0.857 101 K HN 0.481 nan 8.250 nan 0.000 0.535 102 L N 0.713 121.906 121.223 -0.049 0.000 2.341 102 L HA 0.553 4.893 4.340 0.000 0.000 0.278 102 L C -0.670 176.144 176.870 -0.092 0.000 1.005 102 L CA -0.679 54.110 54.840 -0.085 0.000 0.818 102 L CB 1.309 43.286 42.059 -0.137 0.000 1.259 102 L HN 0.064 nan 8.230 nan 0.000 0.418 103 A N 3.718 126.505 122.820 -0.054 0.000 2.386 103 A HA 0.343 4.663 4.320 0.000 0.000 0.246 103 A C -0.872 176.675 177.584 -0.062 0.000 1.089 103 A CA 0.082 52.123 52.037 0.007 0.000 0.790 103 A CB -0.019 18.995 19.000 0.023 0.000 1.042 103 A HN 0.610 nan 8.150 nan 0.000 0.497 104 Y N 0.018 120.304 120.300 -0.022 0.000 2.301 104 Y HA 0.228 4.778 4.550 0.000 0.000 0.325 104 Y C 0.796 176.679 175.900 -0.027 0.000 1.203 104 Y CA 0.497 58.582 58.100 -0.025 0.000 1.255 104 Y CB 0.877 39.325 38.460 -0.020 0.000 1.232 104 Y HN 0.873 nan 8.280 nan 0.000 0.501 105 D N 0.429 120.890 120.400 0.102 0.000 2.882 105 D HA -0.186 4.454 4.640 0.000 0.000 0.229 105 D C -0.836 175.469 176.300 0.008 0.000 1.167 105 D CA 0.626 54.654 54.000 0.047 0.000 0.759 105 D CB -1.196 39.642 40.800 0.062 0.000 1.088 105 D HN 0.195 nan 8.370 nan 0.000 0.425 106 V N 1.137 121.042 119.914 -0.015 0.000 2.376 106 V HA 0.214 4.334 4.120 0.000 0.000 0.287 106 V C 0.192 176.254 176.094 -0.054 0.000 1.015 106 V CA -0.266 62.017 62.300 -0.028 0.000 0.834 106 V CB 1.802 33.613 31.823 -0.020 0.000 1.001 106 V HN 0.092 nan 8.190 nan 0.000 0.428 107 T N 5.643 120.164 114.554 -0.056 0.000 2.867 107 T HA 0.195 4.545 4.350 0.000 0.000 0.297 107 T C 0.141 174.799 174.700 -0.070 0.000 0.989 107 T CA 0.592 62.648 62.100 -0.073 0.000 1.159 107 T CB 0.149 68.975 68.868 -0.070 0.000 0.928 107 T HN 0.820 nan 8.240 nan 0.000 0.538 108 T N 6.801 121.306 114.554 -0.083 0.000 2.881 108 T HA 0.431 4.781 4.350 0.000 0.000 0.291 108 T C -2.539 172.111 174.700 -0.082 0.000 0.990 108 T CA -1.303 60.752 62.100 -0.075 0.000 0.976 108 T CB 1.714 70.536 68.868 -0.078 0.000 0.970 108 T HN 0.306 nan 8.240 nan 0.000 0.438 109 P HA 0.454 nan 4.420 nan 0.000 0.275 109 P C -0.802 176.457 177.300 -0.069 0.000 1.228 109 P CA -0.430 62.626 63.100 -0.073 0.000 0.786 109 P CB 0.499 32.165 31.700 -0.057 0.000 0.927 110 C N 1.541 120.794 119.300 -0.080 0.000 2.634 110 C HA 0.449 4.909 4.460 0.000 0.000 0.313 110 C C 0.314 175.266 174.990 -0.063 0.000 1.198 110 C CA -0.465 58.512 59.018 -0.069 0.000 1.605 110 C CB 1.480 29.169 27.740 -0.085 0.000 2.196 110 C HN 0.599 nan 8.230 nan 0.000 0.486 111 E N 1.741 121.918 120.200 -0.039 0.000 2.227 111 E HA 0.458 4.808 4.350 0.000 0.000 0.282 111 E C -0.936 175.651 176.600 -0.022 0.000 1.015 111 E CA -0.305 56.080 56.400 -0.025 0.000 0.823 111 E CB 0.654 30.351 29.700 -0.005 0.000 1.081 111 E HN 0.583 nan 8.360 nan 0.000 0.396 112 I N 5.587 126.147 120.570 -0.015 0.000 2.396 112 I HA 0.018 4.188 4.170 0.000 0.000 0.289 112 I C 1.047 177.176 176.117 0.020 0.000 1.056 112 I CA -0.334 60.974 61.300 0.013 0.000 1.365 112 I CB 0.779 38.815 38.000 0.060 0.000 1.407 112 I HN 0.456 nan 8.210 nan 0.000 0.509 113 K N 5.004 125.393 120.400 -0.019 0.000 2.242 113 K HA 0.380 4.700 4.320 0.000 0.000 0.200 113 K C 0.307 176.902 176.600 -0.009 0.000 1.050 113 K CA 0.393 56.675 56.287 -0.010 0.000 0.981 113 K CB 0.380 32.864 32.500 -0.027 0.000 0.795 113 K HN 0.682 nan 8.250 nan 0.000 0.477 114 A N 0.005 122.781 122.820 -0.072 0.000 2.604 114 A HA 0.535 4.855 4.320 0.000 0.000 0.295 114 A C -1.484 176.123 177.584 0.039 0.000 1.067 114 A CA -0.739 51.305 52.037 0.011 0.000 0.683 114 A CB 1.406 20.452 19.000 0.077 0.000 1.281 114 A HN 0.167 nan 8.150 nan 0.000 0.407 115 C N 1.260 120.573 119.300 0.021 0.000 2.431 115 C HA 0.835 5.295 4.460 0.000 0.000 0.321 115 C C -0.319 174.656 174.990 -0.025 0.000 1.202 115 C CA -0.124 58.826 59.018 -0.112 0.000 1.398 115 C CB 0.573 28.235 27.740 -0.130 0.000 2.047 115 C HN 0.872 nan 8.230 nan 0.000 0.465 116 S N 4.533 120.218 115.700 -0.026 0.000 2.473 116 S HA 0.735 5.205 4.470 0.000 0.000 0.307 116 S C -1.007 173.602 174.600 0.014 0.000 1.094 116 S CA -0.468 57.783 58.200 0.085 0.000 1.070 116 S CB 1.539 64.823 63.200 0.139 0.000 1.019 116 S HN 0.780 nan 8.310 nan 0.000 0.480 117 L N 3.450 124.693 121.223 0.033 0.000 2.349 117 L HA 0.656 4.996 4.340 0.000 0.000 0.278 117 L C -0.691 176.182 176.870 0.005 0.000 0.996 117 L CA 0.213 55.064 54.840 0.018 0.000 0.825 117 L CB 1.539 43.610 42.059 0.020 0.000 1.243 117 L HN 0.579 nan 8.230 nan 0.000 0.412 118 T N 4.153 118.698 114.554 -0.015 0.000 2.797 118 T HA 0.398 4.748 4.350 0.000 0.000 0.279 118 T C -0.660 173.992 174.700 -0.080 0.000 0.991 118 T CA -0.260 61.812 62.100 -0.047 0.000 0.979 118 T CB 0.638 69.485 68.868 -0.035 0.000 0.943 118 T HN 0.682 nan 8.240 nan 0.000 0.444 119 C N 5.260 124.482 119.300 -0.130 0.000 2.303 119 C HA 0.591 5.051 4.460 0.000 0.000 0.341 119 C C 0.462 175.434 174.990 -0.030 0.000 1.244 119 C CA -1.017 57.909 59.018 -0.153 0.000 1.765 119 C CB -1.658 25.771 27.740 -0.518 0.000 2.379 119 C HN 0.722 nan 8.230 nan 0.000 0.530 120 L N 2.289 123.528 121.223 0.026 0.000 2.304 120 L HA 0.527 4.867 4.340 0.000 0.000 0.268 120 L C 0.498 177.353 176.870 -0.025 0.000 1.010 120 L CA -0.877 53.954 54.840 -0.016 0.000 0.813 120 L CB 0.741 42.752 42.059 -0.082 0.000 1.315 120 L HN 0.571 nan 8.230 nan 0.000 0.445 121 K N 0.342 120.615 120.400 -0.211 0.000 2.344 121 K HA 0.083 4.403 4.320 0.000 0.000 0.260 121 K C 0.258 176.746 176.600 -0.187 0.000 0.988 121 K CA -0.175 55.851 56.287 -0.435 0.000 0.909 121 K CB 0.427 32.661 32.500 -0.443 0.000 0.968 121 K HN 0.731 nan 8.250 nan 0.000 0.505 122 S N 0.850 116.456 115.700 -0.157 0.000 2.569 122 S HA -0.020 4.450 4.470 0.000 0.000 0.274 122 S C 0.857 175.412 174.600 -0.074 0.000 1.353 122 S CA -0.197 57.958 58.200 -0.075 0.000 1.023 122 S CB 0.750 63.924 63.200 -0.042 0.000 0.876 122 S HN 0.513 nan 8.310 nan 0.000 0.540 123 K N 1.547 121.916 120.400 -0.051 0.000 2.147 123 K HA -0.140 4.180 4.320 0.000 0.000 0.205 123 K C 1.952 178.534 176.600 -0.030 0.000 1.049 123 K CA 1.411 57.675 56.287 -0.037 0.000 0.936 123 K CB -0.458 32.030 32.500 -0.020 0.000 0.722 123 K HN 0.827 nan 8.250 nan 0.000 0.446 124 N N 0.551 119.233 118.700 -0.030 0.000 2.520 124 N HA -0.151 4.589 4.740 0.000 0.000 0.185 124 N C 0.909 176.397 175.510 -0.038 0.000 1.068 124 N CA 0.996 54.030 53.050 -0.026 0.000 0.911 124 N CB 0.061 38.536 38.487 -0.020 0.000 0.961 124 N HN 0.140 nan 8.380 nan 0.000 0.446 125 M N 0.467 120.032 119.600 -0.057 0.000 2.484 125 M HA 0.348 4.829 4.480 0.000 0.000 0.307 125 M C -0.305 175.952 176.300 -0.071 0.000 1.149 125 M CA -0.142 55.113 55.300 -0.074 0.000 0.972 125 M CB 0.234 32.768 32.600 -0.110 0.000 1.400 125 M HN 0.009 nan 8.290 nan 0.000 0.508 126 L N 0.458 121.654 121.223 -0.045 0.000 2.307 126 L HA 0.502 4.842 4.340 0.000 0.000 0.284 126 L C -0.081 176.796 176.870 0.012 0.000 1.023 126 L CA -0.299 54.531 54.840 -0.017 0.000 0.810 126 L CB 1.809 43.858 42.059 -0.017 0.000 1.231 126 L HN -0.029 nan 8.230 nan 0.000 0.423 127 T N 0.718 115.302 114.554 0.050 0.000 2.829 127 T HA 0.506 4.856 4.350 0.000 0.000 0.280 127 T C 0.108 174.936 174.700 0.214 0.000 0.999 127 T CA -0.568 61.567 62.100 0.058 0.000 0.983 127 T CB 1.799 70.627 68.868 -0.066 0.000 0.968 127 T HN 0.713 nan 8.240 nan 0.000 0.446 128 T N -0.723 113.944 114.554 0.187 0.000 2.948 128 T HA 0.478 4.828 4.350 0.000 0.000 0.285 128 T C 1.524 176.443 174.700 0.365 0.000 1.019 128 T CA -0.804 61.464 62.100 0.279 0.000 1.013 128 T CB 0.897 69.870 68.868 0.175 0.000 1.117 128 T HN 0.142 nan 8.240 nan 0.000 0.533 129 V N 0.961 121.136 119.914 0.435 0.000 2.332 129 V HA -0.127 3.993 4.120 0.000 0.000 0.248 129 V C 2.792 179.048 176.094 0.269 0.000 1.055 129 V CA 2.180 64.740 62.300 0.433 0.000 1.038 129 V CB -0.935 31.125 31.823 0.394 0.000 0.651 129 V HN 0.938 nan 8.190 nan 0.000 0.450 130 K N 0.407 120.923 120.400 0.193 0.000 2.097 130 K HA -0.179 4.141 4.320 0.000 0.000 0.206 130 K C 1.723 178.384 176.600 0.101 0.000 1.049 130 K CA 1.513 57.878 56.287 0.130 0.000 0.933 130 K CB -0.513 32.048 32.500 0.102 0.000 0.717 130 K HN 0.453 nan 8.250 nan 0.000 0.442 131 D N 0.099 120.554 120.400 0.093 0.000 2.190 131 D HA -0.168 4.472 4.640 0.000 0.000 0.200 131 D C 1.401 177.721 176.300 0.033 0.000 0.992 131 D CA 1.144 55.173 54.000 0.049 0.000 0.854 131 D CB 0.077 40.893 40.800 0.027 0.000 0.936 131 D HN 0.284 nan 8.370 nan 0.000 0.462 132 L N -0.095 121.161 121.223 0.055 0.000 2.585 132 L HA 0.087 4.427 4.340 0.000 0.000 0.226 132 L C 0.707 177.634 176.870 0.095 0.000 1.113 132 L CA 0.064 54.935 54.840 0.052 0.000 0.876 132 L CB 0.108 42.178 42.059 0.018 0.000 1.072 132 L HN -0.215 nan 8.230 nan 0.000 0.468 133 T N 2.015 116.637 114.554 0.113 0.000 2.930 133 T HA 0.092 4.442 4.350 0.000 0.000 0.306 133 T C 1.031 175.769 174.700 0.063 0.000 1.045 133 T CA 0.198 62.365 62.100 0.112 0.000 1.134 133 T CB 0.876 69.805 68.868 0.102 0.000 0.961 133 T HN 0.214 nan 8.240 nan 0.000 0.545 134 M N 0.340 119.974 119.600 0.057 0.000 2.961 134 M HA -0.190 4.290 4.480 0.000 0.000 0.198 134 M C 1.176 177.470 176.300 -0.009 0.000 0.610 134 M CA 1.142 56.455 55.300 0.022 0.000 0.755 134 M CB -1.677 30.928 32.600 0.010 0.000 2.707 134 M HN 0.546 nan 8.290 nan 0.000 0.299 135 K N 0.253 120.648 120.400 -0.009 0.000 2.148 135 K HA 0.127 4.447 4.320 0.000 0.000 0.204 135 K C 0.486 177.059 176.600 -0.046 0.000 1.050 135 K CA 0.980 57.216 56.287 -0.085 0.000 0.942 135 K CB 0.092 32.556 32.500 -0.059 0.000 0.724 135 K HN 0.547 nan 8.250 nan 0.000 0.446 136 T N 1.670 116.250 114.554 0.044 0.000 2.809 136 T HA 0.337 4.687 4.350 0.000 0.000 0.296 136 T C 1.307 176.037 174.700 0.051 0.000 1.015 136 T CA -0.343 61.797 62.100 0.067 0.000 0.954 136 T CB 1.489 70.422 68.868 0.108 0.000 0.950 136 T HN -0.088 nan 8.240 nan 0.000 0.450 137 L N 2.457 123.699 121.223 0.032 0.000 2.179 137 L HA 0.150 4.490 4.340 0.000 0.000 0.208 137 L C 0.633 177.524 176.870 0.035 0.000 1.096 137 L CA 0.948 55.804 54.840 0.027 0.000 0.779 137 L CB -0.133 41.934 42.059 0.013 0.000 0.922 137 L HN 0.542 nan 8.230 nan 0.000 0.443 138 N N 0.267 118.992 118.700 0.040 0.000 2.886 138 N HA 0.197 4.937 4.740 0.000 0.000 0.285 138 N C -2.472 173.070 175.510 0.053 0.000 1.706 138 N CA -1.018 52.056 53.050 0.041 0.000 0.904 138 N CB 0.719 39.225 38.487 0.032 0.000 1.224 138 N HN 0.077 nan 8.380 nan 0.000 0.488 139 P HA 0.059 nan 4.420 nan 0.000 0.272 139 P C 0.486 177.827 177.300 0.068 0.000 1.223 139 P CA -0.057 63.092 63.100 0.082 0.000 0.784 139 P CB 1.363 33.123 31.700 0.101 0.000 0.923 140 T N -2.543 112.070 114.554 0.098 0.000 2.990 140 T HA 0.169 4.519 4.350 0.000 0.000 0.249 140 T C 0.273 174.900 174.700 -0.121 0.000 1.039 140 T CA 0.345 62.468 62.100 0.038 0.000 1.036 140 T CB -0.307 68.656 68.868 0.159 0.000 0.994 140 T HN 0.489 nan 8.240 nan 0.000 0.489 141 H N 0.170 119.258 119.070 0.030 0.000 2.980 141 H HA 0.682 5.238 4.556 0.000 0.000 0.367 141 H C -1.562 173.792 175.328 0.042 0.000 1.206 141 H CA -0.859 55.207 56.048 0.030 0.000 1.126 141 H CB 1.560 31.324 29.762 0.003 0.000 1.838 141 H HN 0.038 nan 8.280 nan 0.000 0.552 142 D N 1.351 121.856 120.400 0.176 0.000 2.256 142 D HA 0.346 4.986 4.640 0.000 0.000 0.246 142 D C -0.122 176.211 176.300 0.055 0.000 1.042 142 D CA -0.358 53.712 54.000 0.116 0.000 0.841 142 D CB 2.074 42.995 40.800 0.202 0.000 1.223 142 D HN 0.328 nan 8.370 nan 0.000 0.470 143 I N 2.904 123.431 120.570 -0.070 0.000 2.321 143 I HA 0.281 4.451 4.170 0.000 0.000 0.291 143 I C -0.270 175.815 176.117 -0.053 0.000 0.998 143 I CA -0.631 60.651 61.300 -0.031 0.000 1.227 143 I CB 1.047 39.013 38.000 -0.058 0.000 1.368 143 I HN 0.054 nan 8.210 nan 0.000 0.466 144 I N 5.207 125.822 120.570 0.075 0.000 2.474 144 I HA 0.482 4.652 4.170 0.000 0.000 0.294 144 I C 0.364 176.558 176.117 0.129 0.000 1.005 144 I CA -0.716 60.634 61.300 0.084 0.000 1.113 144 I CB 1.753 39.818 38.000 0.109 0.000 1.289 144 I HN 0.519 nan 8.210 nan 0.000 0.436 145 A N 7.352 130.219 122.820 0.077 0.000 2.301 145 A HA 0.739 5.059 4.320 0.000 0.000 0.298 145 A C -0.423 177.173 177.584 0.020 0.000 1.185 145 A CA -0.459 51.619 52.037 0.069 0.000 0.830 145 A CB 0.409 19.412 19.000 0.005 0.000 1.112 145 A HN 0.679 nan 8.150 nan 0.000 0.508 146 L N 2.848 124.081 121.223 0.017 0.000 2.297 146 L HA 0.268 4.608 4.340 0.000 0.000 0.277 146 L C -0.821 176.015 176.870 -0.055 0.000 1.040 146 L CA -0.419 54.406 54.840 -0.025 0.000 0.867 146 L CB 0.739 42.780 42.059 -0.030 0.000 1.244 146 L HN 0.638 nan 8.230 nan 0.000 0.433 147 C N 2.488 121.741 119.300 -0.078 0.000 2.303 147 C HA 0.262 4.722 4.460 0.000 0.000 0.341 147 C C 0.693 175.523 174.990 -0.267 0.000 1.244 147 C CA -0.617 58.291 59.018 -0.183 0.000 1.765 147 C CB -0.095 27.553 27.740 -0.153 0.000 2.379 147 C HN 0.681 nan 8.230 nan 0.000 0.530 148 E N 2.425 122.420 120.200 -0.341 0.000 2.175 148 E HA 0.634 4.984 4.350 0.000 0.000 0.278 148 E C -1.301 175.010 176.600 -0.481 0.000 0.969 148 E CA -0.285 55.953 56.400 -0.270 0.000 0.796 148 E CB 0.729 30.329 29.700 -0.166 0.000 1.104 148 E HN 0.597 nan 8.360 nan 0.000 0.395 149 F N 1.582 121.493 119.950 -0.065 0.000 2.603 149 F HA 0.351 4.878 4.527 0.000 0.000 0.317 149 F C -0.071 175.619 175.800 -0.182 0.000 1.066 149 F CA -0.980 56.968 58.000 -0.086 0.000 0.941 149 F CB 1.918 40.825 39.000 -0.154 0.000 1.291 149 F HN 0.386 nan 8.300 nan 0.000 0.472 150 E N 1.452 121.694 120.200 0.069 0.000 2.176 150 E HA 0.172 4.522 4.350 0.000 0.000 0.267 150 E C -1.142 175.435 176.600 -0.038 0.000 0.893 150 E CA -0.810 55.574 56.400 -0.028 0.000 0.761 150 E CB 1.089 30.784 29.700 -0.009 0.000 1.133 150 E HN 0.544 nan 8.360 nan 0.000 0.409 151 N N 5.910 124.537 118.700 -0.123 0.000 2.416 151 N HA 0.003 4.743 4.740 0.000 0.000 0.265 151 N C 1.168 176.693 175.510 0.024 0.000 1.195 151 N CA -0.007 53.029 53.050 -0.023 0.000 0.943 151 N CB 0.532 39.022 38.487 0.006 0.000 1.115 151 N HN 0.712 nan 8.380 nan 0.000 0.481 152 I N 1.495 122.086 120.570 0.035 0.000 2.830 152 I HA -0.115 4.055 4.170 0.000 0.000 0.263 152 I C 0.873 176.998 176.117 0.014 0.000 1.230 152 I CA 0.608 61.917 61.300 0.016 0.000 1.480 152 I CB 0.052 38.057 38.000 0.009 0.000 1.095 152 I HN 0.149 nan 8.210 nan 0.000 0.455 153 V N 2.072 122.000 119.914 0.024 0.000 2.446 153 V HA -0.155 3.965 4.120 0.000 0.000 0.244 153 V C 2.673 178.799 176.094 0.053 0.000 1.039 153 V CA 2.369 64.693 62.300 0.040 0.000 1.045 153 V CB -0.685 31.178 31.823 0.065 0.000 0.681 153 V HN 0.701 nan 8.190 nan 0.000 0.459 154 T N -4.699 109.895 114.554 0.067 0.000 3.022 154 T HA 0.087 4.438 4.350 0.000 0.000 0.250 154 T C 1.095 175.809 174.700 0.024 0.000 1.060 154 T CA 0.766 62.898 62.100 0.053 0.000 1.013 154 T CB 0.491 69.403 68.868 0.073 0.000 0.982 154 T HN 0.324 nan 8.240 nan 0.000 0.508 155 S N 0.135 115.843 115.700 0.013 0.000 3.084 155 S HA -0.125 4.345 4.470 0.000 0.000 0.277 155 S C 0.148 174.735 174.600 -0.021 0.000 1.295 155 S CA 0.753 58.950 58.200 -0.005 0.000 1.170 155 S CB -1.071 62.127 63.200 -0.003 0.000 1.412 155 S HN 0.547 nan 8.310 nan 0.000 0.669 156 K N 2.070 122.454 120.400 -0.027 0.000 2.270 156 K HA 0.431 4.751 4.320 0.000 0.000 0.276 156 K C 0.298 176.840 176.600 -0.097 0.000 1.023 156 K CA 0.079 56.336 56.287 -0.051 0.000 0.955 156 K CB 0.487 32.962 32.500 -0.042 0.000 0.975 156 K HN 0.293 nan 8.250 nan 0.000 0.471 157 K N 0.667 121.011 120.400 -0.092 0.000 2.143 157 K HA 0.438 4.758 4.320 0.000 0.000 0.272 157 K C -0.552 175.961 176.600 -0.145 0.000 1.001 157 K CA -0.619 55.604 56.287 -0.107 0.000 0.915 157 K CB 1.312 33.769 32.500 -0.073 0.000 1.047 157 K HN 0.141 nan 8.250 nan 0.000 0.458 158 V N 4.294 124.099 119.914 -0.182 0.000 2.638 158 V HA 0.444 4.564 4.120 0.000 0.000 0.306 158 V C -0.677 175.390 176.094 -0.046 0.000 1.052 158 V CA -0.794 61.375 62.300 -0.217 0.000 0.885 158 V CB 1.646 33.080 31.823 -0.649 0.000 0.999 158 V HN 0.638 nan 8.190 nan 0.000 0.424 159 I N 5.438 125.997 120.570 -0.019 0.000 2.418 159 I HA 0.503 4.673 4.170 0.000 0.000 0.287 159 I C -0.726 175.415 176.117 0.040 0.000 1.008 159 I CA -0.439 60.872 61.300 0.019 0.000 1.104 159 I CB 1.937 39.925 38.000 -0.019 0.000 1.264 159 I HN 0.419 nan 8.210 nan 0.000 0.438 160 I N 8.398 129.017 120.570 0.082 0.000 2.328 160 I HA 0.303 4.473 4.170 0.000 0.000 0.287 160 I C -2.307 173.710 176.117 -0.166 0.000 1.012 160 I CA -1.853 59.420 61.300 -0.045 0.000 1.195 160 I CB 1.612 39.629 38.000 0.029 0.000 1.350 160 I HN 0.227 nan 8.210 nan 0.000 0.464 161 P HA 0.193 nan 4.420 nan 0.000 0.292 161 P C -0.675 176.475 177.300 -0.249 0.000 1.326 161 P CA -0.222 62.793 63.100 -0.141 0.000 0.787 161 P CB 1.013 32.699 31.700 -0.024 0.000 0.903 162 T N 0.995 115.471 114.554 -0.130 0.000 2.807 162 T HA 0.327 4.677 4.350 0.000 0.000 0.279 162 T C -0.525 174.253 174.700 0.131 0.000 0.993 162 T CA -0.836 61.248 62.100 -0.027 0.000 0.970 162 T CB 0.795 69.634 68.868 -0.049 0.000 0.950 162 T HN 0.253 nan 8.240 nan 0.000 0.441 163 Y N 3.450 123.820 120.300 0.117 0.000 2.442 163 Y HA 0.337 4.887 4.550 0.000 0.000 0.330 163 Y C 0.501 176.475 175.900 0.124 0.000 1.129 163 Y CA -0.431 57.748 58.100 0.130 0.000 1.365 163 Y CB 0.363 38.913 38.460 0.150 0.000 1.233 163 Y HN 0.708 nan 8.280 nan 0.000 0.529 164 L N 5.341 126.385 121.223 -0.299 0.000 2.276 164 L HA 0.307 4.647 4.340 0.000 0.000 0.194 164 L C 0.235 177.042 176.870 -0.105 0.000 1.099 164 L CA 0.283 55.087 54.840 -0.061 0.000 0.800 164 L CB -0.006 42.117 42.059 0.107 0.000 0.994 164 L HN 0.650 nan 8.230 nan 0.000 0.475 165 R N -1.510 118.673 120.500 -0.530 0.000 2.741 165 R HA 0.461 4.801 4.340 0.000 0.000 0.276 165 R C -1.535 174.631 176.300 -0.224 0.000 1.028 165 R CA -0.687 55.283 56.100 -0.217 0.000 0.865 165 R CB 1.315 31.645 30.300 0.049 0.000 1.268 165 R HN -0.218 nan 8.270 nan 0.000 0.475 166 S N 0.595 116.346 115.700 0.085 0.000 2.593 166 S HA 0.778 5.248 4.470 0.000 0.000 0.297 166 S C -0.178 174.475 174.600 0.090 0.000 1.112 166 S CA -0.725 57.551 58.200 0.127 0.000 1.043 166 S CB 0.970 64.306 63.200 0.227 0.000 1.054 166 S HN 0.514 nan 8.310 nan 0.000 0.516 167 I N -1.397 119.222 120.570 0.081 0.000 3.006 167 I HA 0.703 4.873 4.170 0.000 0.000 0.306 167 I C -0.706 175.462 176.117 0.086 0.000 1.250 167 I CA -0.774 60.560 61.300 0.057 0.000 0.996 167 I CB 2.159 40.142 38.000 -0.027 0.000 1.261 167 I HN 0.486 nan 8.210 nan 0.000 0.442 168 S N 2.633 118.373 115.700 0.068 0.000 2.442 168 S HA 0.725 5.195 4.470 0.000 0.000 0.297 168 S C -0.728 173.890 174.600 0.031 0.000 1.131 168 S CA -0.424 57.822 58.200 0.076 0.000 1.092 168 S CB 0.993 64.233 63.200 0.067 0.000 0.998 168 S HN 0.469 nan 8.310 nan 0.000 0.478 169 V N 6.737 126.679 119.914 0.046 0.000 2.448 169 V HA 0.480 4.600 4.120 0.000 0.000 0.295 169 V C 0.348 176.442 176.094 -0.000 0.000 1.025 169 V CA -1.001 61.275 62.300 -0.040 0.000 0.859 169 V CB 1.520 33.228 31.823 -0.192 0.000 0.988 169 V HN 0.856 nan 8.190 nan 0.000 0.431 170 R N 2.867 123.354 120.500 -0.022 0.000 2.640 170 R HA 0.021 4.361 4.340 0.000 0.000 0.270 170 R C 1.524 177.822 176.300 -0.004 0.000 1.024 170 R CA -0.023 56.072 56.100 -0.009 0.000 1.085 170 R CB 0.271 30.559 30.300 -0.020 0.000 0.963 170 R HN 0.795 nan 8.270 nan 0.000 0.426 171 N N 2.387 121.094 118.700 0.011 0.000 2.061 171 N HA -0.266 4.474 4.740 0.000 0.000 0.193 171 N C 1.884 177.394 175.510 -0.001 0.000 1.030 171 N CA 2.359 55.417 53.050 0.014 0.000 0.856 171 N CB 0.068 38.564 38.487 0.016 0.000 1.023 171 N HN 0.616 nan 8.380 nan 0.000 0.424 172 K N 0.801 121.196 120.400 -0.007 0.000 2.211 172 K HA -0.130 4.190 4.320 0.000 0.000 0.204 172 K C 1.533 178.119 176.600 -0.023 0.000 1.047 172 K CA 1.835 58.114 56.287 -0.013 0.000 0.935 172 K CB -0.535 31.957 32.500 -0.013 0.000 0.728 172 K HN 0.329 nan 8.250 nan 0.000 0.452 173 D N -0.144 120.235 120.400 -0.036 0.000 2.347 173 D HA 0.085 4.725 4.640 0.000 0.000 0.213 173 D C 1.567 177.831 176.300 -0.061 0.000 0.985 173 D CA 0.234 54.201 54.000 -0.056 0.000 0.879 173 D CB 0.203 40.956 40.800 -0.079 0.000 0.919 173 D HN 0.424 nan 8.370 nan 0.000 0.526 174 L N 0.590 121.785 121.223 -0.046 0.000 2.395 174 L HA -0.024 4.316 4.340 0.000 0.000 0.218 174 L C 1.780 178.636 176.870 -0.023 0.000 1.130 174 L CA 0.437 55.252 54.840 -0.042 0.000 0.826 174 L CB -0.129 41.925 42.059 -0.008 0.000 0.941 174 L HN -0.017 nan 8.230 nan 0.000 0.451 175 N N -0.442 118.247 118.700 -0.018 0.000 2.331 175 N HA -0.111 4.629 4.740 0.000 0.000 0.180 175 N C 1.752 177.255 175.510 -0.011 0.000 1.019 175 N CA 1.940 54.984 53.050 -0.010 0.000 0.881 175 N CB 0.026 38.509 38.487 -0.007 0.000 0.972 175 N HN 0.429 nan 8.380 nan 0.000 0.435 176 T N -2.992 111.552 114.554 -0.017 0.000 2.969 176 T HA 0.195 4.545 4.350 0.000 0.000 0.258 176 T C 0.894 175.584 174.700 -0.018 0.000 0.962 176 T CA -0.226 61.866 62.100 -0.013 0.000 0.903 176 T CB 0.326 69.186 68.868 -0.013 0.000 1.177 176 T HN -0.080 nan 8.240 nan 0.000 0.511 177 L N 1.482 122.680 121.223 -0.041 0.000 4.813 177 L HA -0.259 4.082 4.340 0.000 0.000 0.434 177 L C 1.534 178.357 176.870 -0.078 0.000 1.106 177 L CA 1.748 56.546 54.840 -0.071 0.000 0.991 177 L CB -1.611 40.416 42.059 -0.054 0.000 2.005 177 L HN 0.763 nan 8.230 nan 0.000 0.817 178 E N -1.715 118.454 120.200 -0.052 0.000 2.209 178 E HA -0.214 4.136 4.350 0.000 0.000 0.196 178 E C 1.274 177.828 176.600 -0.076 0.000 0.993 178 E CA 1.526 57.898 56.400 -0.047 0.000 0.819 178 E CB -0.251 29.433 29.700 -0.028 0.000 0.745 178 E HN 0.702 nan 8.360 nan 0.000 0.477 179 N N 0.134 118.779 118.700 -0.092 0.000 2.467 179 N HA 0.037 4.777 4.740 0.000 0.000 0.184 179 N C 1.285 176.697 175.510 -0.165 0.000 1.106 179 N CA 0.487 53.472 53.050 -0.108 0.000 0.892 179 N CB 0.331 38.764 38.487 -0.089 0.000 0.969 179 N HN 0.314 nan 8.380 nan 0.000 0.454 180 I N 0.089 120.531 120.570 -0.212 0.000 3.196 180 I HA -0.015 4.155 4.170 0.000 0.000 0.248 180 I C 0.859 176.689 176.117 -0.478 0.000 1.105 180 I CA 0.935 62.034 61.300 -0.334 0.000 1.482 180 I CB -1.202 36.596 38.000 -0.337 0.000 1.400 180 I HN -0.032 nan 8.210 nan 0.000 0.464 181 T N 1.504 115.829 114.554 -0.380 0.000 3.945 181 T HA 0.241 4.591 4.350 0.000 0.000 0.306 181 T C 0.615 175.254 174.700 -0.103 0.000 1.475 181 T CA -0.466 61.425 62.100 -0.349 0.000 1.177 181 T CB -1.080 67.691 68.868 -0.163 0.000 1.272 181 T HN 0.359 nan 8.240 nan 0.000 0.930 182 T N 0.026 114.504 114.554 -0.128 0.000 2.748 182 T HA 0.111 4.461 4.350 0.000 0.000 0.304 182 T C 1.645 176.357 174.700 0.020 0.000 1.041 182 T CA -0.192 61.879 62.100 -0.048 0.000 1.033 182 T CB 0.274 69.109 68.868 -0.055 0.000 0.995 182 T HN 0.319 nan 8.240 nan 0.000 0.536 183 T N 1.162 115.729 114.554 0.021 0.000 2.685 183 T HA -0.143 4.207 4.350 0.000 0.000 0.268 183 T C 1.834 176.560 174.700 0.044 0.000 1.034 183 T CA 2.044 64.164 62.100 0.033 0.000 1.149 183 T CB -0.495 68.388 68.868 0.024 0.000 0.860 183 T HN 0.733 nan 8.240 nan 0.000 0.449 184 E N 0.416 120.654 120.200 0.063 0.000 2.051 184 E HA -0.006 4.344 4.350 0.000 0.000 0.192 184 E C 1.677 178.360 176.600 0.138 0.000 0.991 184 E CA 0.686 57.157 56.400 0.119 0.000 0.799 184 E CB -0.533 29.270 29.700 0.172 0.000 0.748 184 E HN 0.537 nan 8.360 nan 0.000 0.449 185 F N 1.684 121.530 119.950 -0.173 0.000 2.075 185 F HA -0.177 4.350 4.527 0.000 0.000 0.297 185 F C 1.779 177.426 175.800 -0.254 0.000 1.113 185 F CA 1.619 59.330 58.000 -0.481 0.000 1.218 185 F CB -0.022 38.511 39.000 -0.777 0.000 0.984 185 F HN -0.135 nan 8.300 nan 0.000 0.472 186 K N 0.021 120.342 120.400 -0.131 0.000 2.063 186 K HA -0.196 4.124 4.320 0.000 0.000 0.208 186 K C 1.809 178.347 176.600 -0.103 0.000 1.048 186 K CA 1.582 57.812 56.287 -0.095 0.000 0.928 186 K CB -0.374 32.191 32.500 0.109 0.000 0.713 186 K HN 0.278 nan 8.250 nan 0.000 0.442 187 N N 0.849 119.519 118.700 -0.050 0.000 2.142 187 N HA -0.116 4.624 4.740 0.000 0.000 0.186 187 N C 1.714 177.200 175.510 -0.040 0.000 1.023 187 N CA 1.304 54.340 53.050 -0.024 0.000 0.852 187 N CB -0.351 38.141 38.487 0.008 0.000 0.998 187 N HN 0.182 nan 8.380 nan 0.000 0.424 188 A N 1.553 124.350 122.820 -0.038 0.000 1.902 188 A HA -0.094 4.226 4.320 0.000 0.000 0.217 188 A C 2.131 179.667 177.584 -0.080 0.000 1.181 188 A CA 0.944 52.986 52.037 0.009 0.000 0.623 188 A CB -0.434 18.704 19.000 0.230 0.000 0.818 188 A HN 0.116 nan 8.150 nan 0.000 0.443 189 I N -0.045 120.371 120.570 -0.256 0.000 2.202 189 I HA -0.169 4.001 4.170 0.000 0.000 0.242 189 I C 2.498 178.569 176.117 -0.076 0.000 1.091 189 I CA 2.008 63.184 61.300 -0.207 0.000 1.368 189 I CB -2.003 35.812 38.000 -0.308 0.000 1.058 189 I HN 0.237 nan 8.210 nan 0.000 0.410 190 T N 1.758 116.274 114.554 -0.063 0.000 2.759 190 T HA -0.124 4.226 4.350 0.000 0.000 0.269 190 T C 1.450 176.120 174.700 -0.050 0.000 1.042 190 T CA 1.245 63.318 62.100 -0.044 0.000 1.140 190 T CB -0.219 68.629 68.868 -0.033 0.000 0.864 190 T HN 0.293 nan 8.240 nan 0.000 0.455 191 N N 0.979 119.657 118.700 -0.037 0.000 2.270 191 N HA 0.308 5.048 4.740 0.000 0.000 0.198 191 N C 0.389 175.898 175.510 -0.003 0.000 1.117 191 N CA -0.089 52.946 53.050 -0.026 0.000 0.845 191 N CB 0.088 38.565 38.487 -0.017 0.000 0.980 191 N HN 0.372 nan 8.380 nan 0.000 0.486 192 A N 1.156 123.981 122.820 0.009 0.000 2.507 192 A HA 0.177 4.497 4.320 0.000 0.000 0.235 192 A C 0.495 178.142 177.584 0.105 0.000 1.070 192 A CA 0.341 52.399 52.037 0.036 0.000 0.768 192 A CB 0.507 19.519 19.000 0.020 0.000 1.011 192 A HN -0.059 nan 8.150 nan 0.000 0.502 193 K N 0.800 121.243 120.400 0.072 0.000 2.259 193 K HA 0.651 4.971 4.320 0.000 0.000 0.249 193 K C -1.081 175.530 176.600 0.017 0.000 0.942 193 K CA -0.253 56.092 56.287 0.096 0.000 0.816 193 K CB 1.842 34.371 32.500 0.050 0.000 1.155 193 K HN 0.595 nan 8.250 nan 0.000 0.428 194 I N 3.770 124.337 120.570 -0.006 0.000 2.410 194 I HA 0.340 4.510 4.170 0.000 0.000 0.286 194 I C -0.206 175.923 176.117 0.020 0.000 1.009 194 I CA -1.107 60.144 61.300 -0.082 0.000 1.111 194 I CB 1.168 38.996 38.000 -0.286 0.000 1.262 194 I HN 0.502 nan 8.210 nan 0.000 0.443 195 I N 4.841 125.423 120.570 0.020 0.000 2.957 195 I HA 0.680 4.850 4.170 0.000 0.000 0.310 195 I C -2.740 173.403 176.117 0.042 0.000 1.063 195 I CA -2.711 58.609 61.300 0.033 0.000 1.033 195 I CB 1.223 39.239 38.000 0.027 0.000 1.230 195 I HN 0.168 nan 8.210 nan 0.000 0.447 196 P HA 0.249 nan 4.420 nan 0.000 0.268 196 P C -1.569 175.818 177.300 0.145 0.000 1.541 196 P CA 0.421 63.550 63.100 0.049 0.000 1.093 196 P CB -0.522 31.197 31.700 0.031 0.000 1.551 197 Y N 1.357 121.615 120.300 -0.070 0.000 2.565 197 Y HA 0.312 4.862 4.550 0.000 0.000 0.330 197 Y C 0.522 176.247 175.900 -0.291 0.000 1.150 197 Y CA -0.570 57.478 58.100 -0.087 0.000 1.055 197 Y CB 1.496 39.930 38.460 -0.044 0.000 1.337 197 Y HN 0.213 nan 8.280 nan 0.000 0.457 198 S N 3.186 118.124 115.700 -1.270 0.000 3.614 198 S HA -0.140 4.330 4.470 0.000 0.000 0.360 198 S C 0.963 174.921 174.600 -1.070 0.000 1.023 198 S CA 2.193 59.425 58.200 -1.613 0.000 1.114 198 S CB -1.623 61.111 63.200 -0.776 0.000 0.907 198 S HN 2.532 nan 8.310 nan 0.000 0.470 199 G N -0.205 108.085 108.800 -0.850 0.000 4.886 199 G HA2 -0.298 3.662 3.960 0.000 0.000 0.305 199 G HA3 -0.298 3.662 3.960 0.000 0.000 0.305 199 G C -0.113 174.636 174.900 -0.252 0.000 1.483 199 G CA 0.311 45.164 45.100 -0.411 0.000 1.029 199 G HN 1.271 nan 8.290 nan 0.000 0.746 200 L N 0.001 121.101 121.223 -0.205 0.000 2.388 200 L HA 0.836 5.176 4.340 0.000 0.000 0.264 200 L C -1.023 175.810 176.870 -0.061 0.000 0.998 200 L CA -0.977 53.805 54.840 -0.096 0.000 0.817 200 L CB 2.221 44.245 42.059 -0.058 0.000 1.338 200 L HN 0.554 nan 8.230 nan 0.000 0.414 201 L N 2.828 124.046 121.223 -0.008 0.000 2.406 201 L HA 0.534 4.874 4.340 0.000 0.000 0.272 201 L C -1.134 175.724 176.870 -0.019 0.000 0.980 201 L CA -0.367 54.477 54.840 0.007 0.000 0.831 201 L CB 1.859 43.964 42.059 0.076 0.000 1.253 201 L HN 0.449 nan 8.230 nan 0.000 0.406 202 L N 6.250 127.443 121.223 -0.050 0.000 2.305 202 L HA 0.652 4.992 4.340 0.000 0.000 0.281 202 L C -1.064 175.750 176.870 -0.093 0.000 1.085 202 L CA 0.157 54.945 54.840 -0.087 0.000 0.813 202 L CB 1.332 43.320 42.059 -0.118 0.000 1.157 202 L HN 0.414 nan 8.230 nan 0.000 0.436 203 V N 7.117 126.991 119.914 -0.067 0.000 2.443 203 V HA 0.449 4.569 4.120 0.000 0.000 0.293 203 V C -0.104 175.970 176.094 -0.032 0.000 1.021 203 V CA -0.399 61.871 62.300 -0.048 0.000 0.848 203 V CB 1.317 33.122 31.823 -0.029 0.000 0.998 203 V HN 0.621 nan 8.190 nan 0.000 0.424 204 I N 3.499 124.055 120.570 -0.022 0.000 2.362 204 I HA 0.367 4.537 4.170 0.000 0.000 0.289 204 I C 0.386 176.513 176.117 0.017 0.000 0.994 204 I CA -0.214 61.097 61.300 0.020 0.000 1.158 204 I CB 2.098 40.143 38.000 0.076 0.000 1.315 204 I HN 0.499 nan 8.210 nan 0.000 0.451 205 T N 5.776 120.324 114.554 -0.009 0.000 2.737 205 T HA 0.218 4.568 4.350 0.000 0.000 0.296 205 T C 0.123 174.733 174.700 -0.150 0.000 0.922 205 T CA -0.397 61.670 62.100 -0.055 0.000 1.079 205 T CB 0.679 69.531 68.868 -0.027 0.000 0.892 205 T HN 0.194 nan 8.240 nan 0.000 0.514 206 V N 5.291 125.029 119.914 -0.293 0.000 2.339 206 V HA 0.149 4.269 4.120 0.000 0.000 0.261 206 V C 1.607 177.495 176.094 -0.344 0.000 1.058 206 V CA -0.301 61.600 62.300 -0.665 0.000 0.897 206 V CB 0.229 31.599 31.823 -0.754 0.000 1.052 206 V HN 1.125 nan 8.190 nan 0.000 0.480 207 T N -0.321 114.128 114.554 -0.175 0.000 3.081 207 T HA 0.156 4.506 4.350 0.000 0.000 0.250 207 T C 0.288 174.994 174.700 0.010 0.000 1.100 207 T CA 0.088 62.171 62.100 -0.029 0.000 1.038 207 T CB 0.292 69.186 68.868 0.044 0.000 0.962 207 T HN 0.555 nan 8.240 nan 0.000 0.516 208 D N 1.049 121.470 120.400 0.035 0.000 2.639 208 D HA 0.284 4.924 4.640 0.000 0.000 0.271 208 D C -1.200 175.153 176.300 0.089 0.000 1.254 208 D CA -0.666 53.385 54.000 0.084 0.000 0.810 208 D CB 1.375 42.268 40.800 0.154 0.000 1.351 208 D HN 0.101 nan 8.370 nan 0.000 0.427 209 N N 0.582 119.315 118.700 0.055 0.000 2.467 209 N HA 0.198 4.938 4.740 0.000 0.000 0.278 209 N C -0.694 174.814 175.510 -0.004 0.000 1.306 209 N CA -0.393 52.675 53.050 0.030 0.000 0.905 209 N CB 0.347 38.822 38.487 -0.019 0.000 1.236 209 N HN -0.056 nan 8.380 nan 0.000 0.509 210 K N -0.033 120.387 120.400 0.033 0.000 2.221 210 K HA 0.791 5.111 4.320 0.000 0.000 0.243 210 K C 1.080 177.620 176.600 -0.101 0.000 0.968 210 K CA 0.153 56.410 56.287 -0.050 0.000 0.846 210 K CB 1.232 33.712 32.500 -0.033 0.000 1.141 210 K HN 0.251 nan 8.250 nan 0.000 0.434 211 G N 1.300 109.996 108.800 -0.174 0.000 2.591 211 G HA2 -0.373 3.587 3.960 0.000 0.000 0.298 211 G HA3 -0.373 3.587 3.960 0.000 0.000 0.298 211 G C 0.931 175.636 174.900 -0.326 0.000 1.195 211 G CA 0.836 45.783 45.100 -0.255 0.000 0.989 211 G HN 0.731 nan 8.290 nan 0.000 0.551 212 A N -1.186 121.310 122.820 -0.540 0.000 2.178 212 A HA 0.353 4.673 4.320 0.000 0.000 0.218 212 A C 1.788 179.194 177.584 -0.297 0.000 1.157 212 A CA 2.343 53.995 52.037 -0.641 0.000 0.689 212 A CB -0.354 17.770 19.000 -1.460 0.000 0.787 212 A HN 0.805 nan 8.150 nan 0.000 0.465 213 F N 0.472 120.319 119.950 -0.172 0.000 2.641 213 F HA 0.174 4.701 4.527 0.000 0.000 0.302 213 F C 1.050 176.747 175.800 -0.172 0.000 1.098 213 F CA -0.896 57.041 58.000 -0.104 0.000 1.318 213 F CB -0.204 38.782 39.000 -0.022 0.000 1.035 213 F HN 0.250 nan 8.300 nan 0.000 0.551 214 K N -0.509 119.825 120.400 -0.110 0.000 2.485 214 K HA -0.078 4.242 4.320 0.000 0.000 0.277 214 K C -0.361 176.042 176.600 -0.329 0.000 0.990 214 K CA 0.075 56.143 56.287 -0.365 0.000 0.994 214 K CB 0.118 32.224 32.500 -0.656 0.000 0.906 214 K HN 0.204 nan 8.250 nan 0.000 0.488 215 Y N -1.285 119.003 120.300 -0.020 0.000 4.929 215 Y HA -0.230 4.320 4.550 0.000 0.000 0.253 215 Y C 0.024 175.884 175.900 -0.067 0.000 0.946 215 Y CA 0.298 58.375 58.100 -0.038 0.000 1.905 215 Y CB -2.345 36.094 38.460 -0.036 0.000 1.400 215 Y HN 0.579 nan 8.280 nan 0.000 0.531 216 I N 1.170 121.746 120.570 0.010 0.000 2.385 216 I HA 0.166 4.336 4.170 0.000 0.000 0.294 216 I C 0.834 176.906 176.117 -0.075 0.000 0.988 216 I CA -0.951 60.298 61.300 -0.084 0.000 1.265 216 I CB 1.409 39.288 38.000 -0.202 0.000 1.388 216 I HN -0.014 nan 8.210 nan 0.000 0.480 217 K N 7.449 127.802 120.400 -0.078 0.000 2.419 217 K HA 0.156 4.476 4.320 0.000 0.000 0.282 217 K C -2.324 174.219 176.600 -0.094 0.000 1.056 217 K CA -1.248 55.000 56.287 -0.065 0.000 1.035 217 K CB 0.421 32.887 32.500 -0.057 0.000 0.921 217 K HN 0.178 nan 8.250 nan 0.000 0.472 218 P HA -0.053 nan 4.420 nan 0.000 0.266 218 P C -0.845 176.406 177.300 -0.081 0.000 1.195 218 P CA 0.352 63.402 63.100 -0.083 0.000 0.768 218 P CB 0.694 32.367 31.700 -0.045 0.000 0.838 219 Q N -1.807 117.935 119.800 -0.098 0.000 2.374 219 Q HA -0.156 4.184 4.340 0.000 0.000 0.218 219 Q C -0.020 175.921 176.000 -0.097 0.000 0.691 219 Q CA 0.974 56.727 55.803 -0.082 0.000 1.340 219 Q CB -2.948 25.762 28.738 -0.046 0.000 1.498 219 Q HN 0.472 nan 8.270 nan 0.000 0.739 220 S N 0.802 116.431 115.700 -0.118 0.000 2.584 220 S HA 0.243 4.714 4.470 0.000 0.000 0.270 220 S C 0.543 175.086 174.600 -0.096 0.000 1.346 220 S CA -0.294 57.842 58.200 -0.107 0.000 1.018 220 S CB 0.694 63.830 63.200 -0.108 0.000 0.899 220 S HN 0.196 nan 8.310 nan 0.000 0.542 221 Q N 1.171 120.934 119.800 -0.061 0.000 2.314 221 Q HA 0.344 4.684 4.340 0.000 0.000 0.259 221 Q C -1.225 174.823 176.000 0.080 0.000 0.951 221 Q CA -0.380 55.414 55.803 -0.015 0.000 0.909 221 Q CB 0.949 29.664 28.738 -0.037 0.000 1.236 221 Q HN 0.518 nan 8.270 nan 0.000 0.444 222 F N 5.777 125.677 119.950 -0.085 0.000 2.390 222 F HA 0.384 4.911 4.527 0.000 0.000 0.361 222 F C -0.523 175.271 175.800 -0.009 0.000 1.124 222 F CA -1.777 56.199 58.000 -0.040 0.000 1.149 222 F CB 0.136 39.114 39.000 -0.037 0.000 1.160 222 F HN 0.410 nan 8.300 nan 0.000 0.501 223 I N 5.382 126.043 120.570 0.152 0.000 2.441 223 I HA 0.780 4.950 4.170 0.000 0.000 0.295 223 I C -1.523 174.553 176.117 -0.068 0.000 0.994 223 I CA -0.894 60.398 61.300 -0.013 0.000 1.144 223 I CB 1.809 39.824 38.000 0.026 0.000 1.314 223 I HN 0.198 nan 8.210 nan 0.000 0.445 224 V N 4.131 123.972 119.914 -0.122 0.000 2.686 224 V HA 0.254 4.374 4.120 0.000 0.000 0.306 224 V C -0.637 175.445 176.094 -0.020 0.000 1.065 224 V CA -0.450 61.787 62.300 -0.104 0.000 0.894 224 V CB 1.827 33.506 31.823 -0.239 0.000 1.004 224 V HN 0.893 nan 8.190 nan 0.000 0.424 225 D N 2.884 123.303 120.400 0.032 0.000 2.389 225 D HA 0.325 4.965 4.640 0.000 0.000 0.247 225 D C 0.331 176.678 176.300 0.078 0.000 1.128 225 D CA 0.059 54.075 54.000 0.028 0.000 0.884 225 D CB 1.445 42.262 40.800 0.029 0.000 1.194 225 D HN 0.314 nan 8.370 nan 0.000 0.441 226 L N 3.251 124.501 121.223 0.046 0.000 2.731 226 L HA 0.345 4.685 4.340 0.000 0.000 0.240 226 L C 2.273 179.219 176.870 0.127 0.000 1.120 226 L CA 0.233 55.154 54.840 0.134 0.000 0.913 226 L CB 0.165 42.268 42.059 0.074 0.000 1.213 226 L HN 0.709 nan 8.230 nan 0.000 0.515 227 G N -0.068 108.709 108.800 -0.039 0.000 2.450 227 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 227 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 227 G C 1.686 176.553 174.900 -0.055 0.000 1.130 227 G CA 0.856 45.876 45.100 -0.134 0.000 0.760 227 G HN 0.424 nan 8.290 nan 0.000 0.557 228 A N -0.247 122.553 122.820 -0.034 0.000 2.070 228 A HA 0.063 4.383 4.320 0.000 0.000 0.220 228 A C 1.947 179.398 177.584 -0.223 0.000 1.159 228 A CA 1.066 53.020 52.037 -0.139 0.000 0.656 228 A CB -0.443 18.423 19.000 -0.223 0.000 0.800 228 A HN 0.484 nan 8.150 nan 0.000 0.453 229 Y N -1.152 119.151 120.300 0.006 0.000 2.466 229 Y HA 0.316 4.866 4.550 0.000 0.000 0.272 229 Y C 1.268 177.186 175.900 0.030 0.000 1.169 229 Y CA 0.258 58.381 58.100 0.038 0.000 1.285 229 Y CB 0.223 38.727 38.460 0.073 0.000 1.078 229 Y HN 0.162 nan 8.280 nan 0.000 0.523 230 L N -0.725 120.550 121.223 0.086 0.000 2.857 230 L HA 0.167 4.507 4.340 0.000 0.000 0.249 230 L C 1.376 178.234 176.870 -0.020 0.000 1.172 230 L CA 0.120 54.958 54.840 -0.002 0.000 0.980 230 L CB 0.151 42.146 42.059 -0.107 0.000 1.299 230 L HN 0.175 nan 8.230 nan 0.000 0.535 231 E N 1.216 121.414 120.200 -0.004 0.000 2.160 231 E HA -0.192 4.158 4.350 0.000 0.000 0.195 231 E C 1.143 177.746 176.600 0.004 0.000 0.991 231 E CA 1.042 57.441 56.400 -0.000 0.000 0.810 231 E CB 0.065 29.762 29.700 -0.004 0.000 0.742 231 E HN 0.456 nan 8.360 nan 0.000 0.466 232 K N 0.551 120.957 120.400 0.010 0.000 2.417 232 K HA 0.093 4.413 4.320 0.000 0.000 0.196 232 K C 0.286 176.882 176.600 -0.006 0.000 1.023 232 K CA 0.174 56.467 56.287 0.009 0.000 1.122 232 K CB 0.460 32.974 32.500 0.023 0.000 0.850 232 K HN 0.034 nan 8.250 nan 0.000 0.521 233 E N 0.688 120.873 120.200 -0.026 0.000 2.243 233 E HA 0.126 4.476 4.350 0.000 0.000 0.260 233 E C -0.698 175.861 176.600 -0.069 0.000 0.985 233 E CA -0.406 55.952 56.400 -0.070 0.000 0.858 233 E CB 1.792 31.404 29.700 -0.146 0.000 1.210 233 E HN -0.137 nan 8.360 nan 0.000 0.411 234 S N 1.462 117.116 115.700 -0.077 0.000 2.439 234 S HA 0.124 4.594 4.470 0.000 0.000 0.282 234 S C 1.353 175.940 174.600 -0.021 0.000 1.170 234 S CA -0.678 57.514 58.200 -0.013 0.000 1.054 234 S CB -0.023 63.192 63.200 0.025 0.000 0.956 234 S HN 0.366 nan 8.310 nan 0.000 0.490 235 I N 5.076 125.643 120.570 -0.004 0.000 2.286 235 I HA -0.109 4.061 4.170 0.000 0.000 0.248 235 I C 2.017 178.156 176.117 0.037 0.000 1.115 235 I CA 1.358 62.629 61.300 -0.047 0.000 1.392 235 I CB -1.464 36.532 38.000 -0.007 0.000 1.065 235 I HN 0.794 nan 8.210 nan 0.000 0.418 236 Y N 1.073 121.359 120.300 -0.024 0.000 2.181 236 Y HA -0.313 4.237 4.550 0.000 0.000 0.288 236 Y C 2.767 178.649 175.900 -0.029 0.000 1.146 236 Y CA 1.351 59.447 58.100 -0.005 0.000 1.164 236 Y CB -1.129 37.358 38.460 0.045 0.000 0.982 236 Y HN 0.226 nan 8.280 nan 0.000 0.515 237 Y N -0.307 119.926 120.300 -0.113 0.000 2.181 237 Y HA -0.224 4.327 4.550 0.000 0.000 0.288 237 Y C 2.367 178.086 175.900 -0.301 0.000 1.146 237 Y CA 2.192 60.161 58.100 -0.219 0.000 1.164 237 Y CB -0.514 37.849 38.460 -0.162 0.000 0.982 237 Y HN -0.078 nan 8.280 nan 0.000 0.515 238 V N -0.100 119.615 119.914 -0.332 0.000 2.307 238 V HA -0.316 3.804 4.120 0.000 0.000 0.245 238 V C 2.536 178.354 176.094 -0.461 0.000 1.045 238 V CA 2.510 64.319 62.300 -0.818 0.000 1.024 238 V CB -1.325 29.853 31.823 -1.075 0.000 0.651 238 V HN 0.690 nan 8.190 nan 0.000 0.449 239 T N -3.385 111.020 114.554 -0.248 0.000 3.035 239 T HA -0.134 4.216 4.350 0.000 0.000 0.268 239 T C 1.636 176.253 174.700 -0.139 0.000 1.109 239 T CA 1.710 63.726 62.100 -0.139 0.000 1.119 239 T CB -0.335 68.493 68.868 -0.067 0.000 0.900 239 T HN 0.452 nan 8.240 nan 0.000 0.503 240 T N 1.989 116.437 114.554 -0.176 0.000 2.894 240 T HA 0.099 4.449 4.350 0.000 0.000 0.258 240 T C 1.738 176.314 174.700 -0.206 0.000 1.043 240 T CA 0.725 62.702 62.100 -0.205 0.000 1.141 240 T CB -0.095 68.581 68.868 -0.321 0.000 0.873 240 T HN 0.397 nan 8.240 nan 0.000 0.449 241 N N -0.860 117.672 118.700 -0.281 0.000 2.227 241 N HA 0.069 4.810 4.740 0.000 0.000 0.196 241 N C -0.779 174.808 175.510 0.129 0.000 1.142 241 N CA 0.082 53.012 53.050 -0.199 0.000 0.887 241 N CB 0.464 38.608 38.487 -0.571 0.000 1.022 241 N HN 0.317 nan 8.380 nan 0.000 0.500 242 W N 2.718 123.924 121.300 -0.156 0.000 2.342 242 W HA 0.392 5.052 4.660 0.000 0.000 0.310 242 W C 0.720 177.306 176.519 0.112 0.000 1.128 242 W CA -1.226 56.095 57.345 -0.039 0.000 1.322 242 W CB 0.105 29.438 29.460 -0.212 0.000 1.251 242 W HN -0.273 nan 8.180 nan 0.000 0.439 243 K N 3.593 124.196 120.400 0.339 0.000 2.248 243 K HA 0.095 4.415 4.320 0.000 0.000 0.281 243 K C 0.028 176.846 176.600 0.363 0.000 1.054 243 K CA -0.523 55.926 56.287 0.271 0.000 0.903 243 K CB 0.445 33.019 32.500 0.124 0.000 1.077 243 K HN 0.578 nan 8.250 nan 0.000 0.474 244 H N 3.859 123.052 119.070 0.204 0.000 3.017 244 H HA -0.012 4.544 4.556 0.000 0.000 0.276 244 H C 0.432 175.682 175.328 -0.130 0.000 1.062 244 H CA 0.208 56.202 56.048 -0.091 0.000 1.486 244 H CB 0.835 30.554 29.762 -0.072 0.000 1.507 244 H HN 0.855 nan 8.280 nan 0.000 0.508 245 T N 1.632 116.045 114.554 -0.235 0.000 3.023 245 T HA 0.450 4.800 4.350 0.000 0.000 0.249 245 T C 0.495 174.988 174.700 -0.344 0.000 1.050 245 T CA 0.203 62.152 62.100 -0.252 0.000 1.088 245 T CB 0.579 69.368 68.868 -0.132 0.000 0.946 245 T HN 0.566 nan 8.240 nan 0.000 0.480 246 A N 0.333 122.916 122.820 -0.394 0.000 2.566 246 A HA 0.656 4.976 4.320 0.000 0.000 0.290 246 A C -1.208 176.275 177.584 -0.167 0.000 1.071 246 A CA -0.847 51.008 52.037 -0.304 0.000 0.658 246 A CB 1.051 19.942 19.000 -0.180 0.000 1.285 246 A HN 0.147 nan 8.150 nan 0.000 0.427 247 T N 1.111 115.615 114.554 -0.085 0.000 2.879 247 T HA 0.642 4.992 4.350 0.000 0.000 0.290 247 T C -0.185 174.502 174.700 -0.022 0.000 0.993 247 T CA -0.423 61.678 62.100 0.001 0.000 0.975 247 T CB 1.263 70.168 68.868 0.062 0.000 0.981 247 T HN 0.702 nan 8.240 nan 0.000 0.439 248 R N 1.324 121.809 120.500 -0.025 0.000 3.029 248 R HA 0.887 5.227 4.340 0.000 0.000 0.239 248 R C -1.144 175.194 176.300 0.063 0.000 1.351 248 R CA -0.997 55.073 56.100 -0.049 0.000 1.052 248 R CB 1.311 31.519 30.300 -0.154 0.000 1.354 248 R HN 0.649 nan 8.270 nan 0.000 0.499 249 F N -1.940 118.007 119.950 -0.005 0.000 2.662 249 F HA 0.861 5.388 4.527 0.000 0.000 0.312 249 F C -1.611 174.217 175.800 0.048 0.000 1.113 249 F CA -1.316 56.708 58.000 0.040 0.000 0.951 249 F CB 1.607 40.680 39.000 0.121 0.000 1.344 249 F HN 0.540 nan 8.300 nan 0.000 0.462 250 A N 2.186 125.182 122.820 0.293 0.000 2.414 250 A HA 0.807 5.127 4.320 0.000 0.000 0.306 250 A C -1.458 176.294 177.584 0.279 0.000 1.054 250 A CA -0.723 51.434 52.037 0.200 0.000 0.724 250 A CB 1.288 20.344 19.000 0.093 0.000 1.267 250 A HN 0.726 nan 8.150 nan 0.000 0.418 251 I N 2.557 123.270 120.570 0.240 0.000 2.412 251 I HA 0.232 4.402 4.170 0.000 0.000 0.279 251 I C -0.331 175.920 176.117 0.223 0.000 1.063 251 I CA -0.150 61.254 61.300 0.173 0.000 1.193 251 I CB 0.684 38.729 38.000 0.075 0.000 1.370 251 I HN 0.634 nan 8.210 nan 0.000 0.479 252 K N 6.700 127.222 120.400 0.204 0.000 2.227 252 K HA 0.422 4.742 4.320 0.000 0.000 0.280 252 K C -2.483 174.185 176.600 0.113 0.000 1.041 252 K CA -1.645 54.737 56.287 0.159 0.000 0.905 252 K CB 1.094 33.662 32.500 0.113 0.000 1.068 252 K HN 0.176 nan 8.250 nan 0.000 0.470 253 P HA 0.015 nan 4.420 nan 0.000 0.266 253 P C -0.663 176.548 177.300 -0.148 0.000 1.195 253 P CA 0.064 62.971 63.100 -0.321 0.000 0.768 253 P CB 0.549 32.119 31.700 -0.216 0.000 0.838 254 R N 1.704 122.103 120.500 -0.168 0.000 2.490 254 R HA 0.662 5.002 4.340 0.000 0.000 0.278 254 R C 0.714 176.985 176.300 -0.048 0.000 1.069 254 R CA 0.150 56.219 56.100 -0.052 0.000 1.080 254 R CB 0.378 30.666 30.300 -0.020 0.000 1.030 254 R HN 0.644 nan 8.270 nan 0.000 0.491 255 E N 0.000 120.192 120.200 -0.014 0.000 2.725 255 E HA 0.000 4.350 4.350 0.000 0.000 0.291 255 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 255 E CB 0.000 29.688 29.700 -0.021 0.000 0.812 255 E HN 0.000 nan 8.360 nan 0.000 0.440