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 3l5o_1_B DATA FIRST_RESID -4 DATA SEQUENCE LYFQGXWEIY DAXINGIPED FLVDELVCGT THSVIRSGNG VGLGPNRPFE DATA SEQUENCE TRXPXLTQNL LGLPLRVAAG CVKSWNYVEA SIGLAAINAY YNNPQVAREH DATA SEQUENCE GVIFSDAXXX XXXXXXXXXX SQNEVKGKKV GVVGHFPHLE SLLEPICDLS DATA SEQUENCE ILEWSPEEGD YPLPASEFIL PECDYVYITC ASVVDKTLPR LLELSRNARR DATA SEQUENCE ITLVGPGTPL APVLFEHGLQ ELSGFXVKDN ARAFRIVAGA EKVKIYSAGQ DATA SEQUENCE KVTIKK 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 -4 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 176.923 176.870 0.089 0.000 1.165 -4 L CA 0.000 54.870 54.840 0.050 0.000 0.813 -4 L CB 0.000 42.081 42.059 0.037 0.000 0.961 -3 Y N 1.191 121.539 120.300 0.081 0.000 2.812 -3 Y HA 0.225 4.774 4.550 -0.000 0.000 0.354 -3 Y C 1.606 177.564 175.900 0.096 0.000 1.276 -3 Y CA -0.510 57.642 58.100 0.085 0.000 1.639 -3 Y CB 0.210 38.697 38.460 0.045 0.000 1.741 -3 Y HN 0.991 nan 8.280 nan 0.000 0.479 -2 F N 2.156 122.104 119.950 -0.003 0.000 2.141 -2 F HA -0.351 4.176 4.527 -0.000 0.000 0.300 -2 F C 2.018 177.819 175.800 0.001 0.000 1.079 -2 F CA 2.668 60.661 58.000 -0.010 0.000 1.264 -2 F CB -0.643 38.354 39.000 -0.005 0.000 1.011 -2 F HN 0.393 nan 8.300 nan 0.000 0.487 -1 Q N 0.796 120.491 119.800 -0.175 0.000 2.234 -1 Q HA 0.142 4.481 4.340 -0.000 0.000 0.206 -1 Q C 1.570 177.470 176.000 -0.167 0.000 0.980 -1 Q CA 1.447 57.117 55.803 -0.222 0.000 0.869 -1 Q CB -1.525 27.197 28.738 -0.028 0.000 0.912 -1 Q HN 0.696 nan 8.270 nan 0.000 0.436 3 E N 1.452 121.781 120.200 0.214 0.000 2.085 3 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 3 E C 1.801 178.336 176.600 -0.109 0.000 0.994 3 E CA 1.816 58.273 56.400 0.095 0.000 0.801 3 E CB -0.030 29.743 29.700 0.122 0.000 0.743 3 E HN 0.367 nan 8.360 nan 0.000 0.453 4 I N 0.083 120.556 120.570 -0.163 0.000 2.394 4 I HA -0.279 3.890 4.170 -0.000 0.000 0.251 4 I C 1.635 177.543 176.117 -0.349 0.000 1.136 4 I CA 1.120 62.144 61.300 -0.459 0.000 1.425 4 I CB 0.065 37.854 38.000 -0.353 0.000 1.079 4 I HN 0.095 nan 8.210 nan 0.000 0.425 5 Y N 0.823 121.092 120.300 -0.052 0.000 2.163 5 Y HA -0.245 4.305 4.550 -0.000 0.000 0.288 5 Y C 2.404 178.281 175.900 -0.038 0.000 1.136 5 Y CA 1.534 59.635 58.100 0.001 0.000 1.147 5 Y CB -0.513 38.038 38.460 0.151 0.000 0.987 5 Y HN 0.186 nan 8.280 nan 0.000 0.509 6 D N 0.239 120.714 120.400 0.125 0.000 2.178 6 D HA -0.037 4.603 4.640 -0.000 0.000 0.202 6 D C 1.260 177.557 176.300 -0.006 0.000 0.974 6 D CA 0.921 54.946 54.000 0.043 0.000 0.841 6 D CB -0.480 40.347 40.800 0.046 0.000 0.953 6 D HN 0.244 nan 8.370 nan 0.000 0.478 10 N N 1.719 120.422 118.700 0.006 0.000 2.512 10 N HA 0.013 4.753 4.740 -0.000 0.000 0.183 10 N C 1.540 177.035 175.510 -0.024 0.000 1.073 10 N CA 1.382 54.425 53.050 -0.013 0.000 0.911 10 N CB 0.022 38.510 38.487 0.002 0.000 0.964 10 N HN 0.524 nan 8.380 nan 0.000 0.447 11 G N -0.353 108.450 108.800 0.006 0.000 3.088 11 G HA2 0.169 4.129 3.960 -0.000 0.000 0.217 11 G HA3 0.169 4.129 3.960 -0.000 0.000 0.217 11 G C 0.408 175.095 174.900 -0.355 0.000 1.159 11 G CA -0.262 44.827 45.100 -0.017 0.000 0.760 11 G HN 0.170 nan 8.290 nan 0.000 0.550 12 I N 2.346 122.625 120.570 -0.486 0.000 2.337 12 I HA 0.226 4.396 4.170 -0.000 0.000 0.291 12 I C -2.173 173.615 176.117 -0.548 0.000 1.046 12 I CA -2.024 58.728 61.300 -0.913 0.000 1.324 12 I CB 1.531 39.171 38.000 -0.600 0.000 1.409 12 I HN -0.117 nan 8.210 nan 0.000 0.494 13 P HA 0.054 nan 4.420 nan 0.000 0.271 13 P C 0.527 177.830 177.300 0.006 0.000 1.218 13 P CA -0.274 62.742 63.100 -0.139 0.000 0.780 13 P CB 0.866 32.592 31.700 0.044 0.000 0.901 14 E N 2.178 122.387 120.200 0.015 0.000 2.130 14 E HA -0.261 4.088 4.350 -0.000 0.000 0.196 14 E C 1.035 177.670 176.600 0.059 0.000 0.998 14 E CA 1.972 58.386 56.400 0.024 0.000 0.806 14 E CB -0.477 29.226 29.700 0.004 0.000 0.738 14 E HN 0.481 nan 8.360 nan 0.000 0.459 15 D N -0.587 119.857 120.400 0.074 0.000 2.312 15 D HA -0.160 4.479 4.640 -0.000 0.000 0.211 15 D C -0.081 176.170 176.300 -0.083 0.000 0.964 15 D CA 0.218 54.201 54.000 -0.028 0.000 0.877 15 D CB -0.340 40.396 40.800 -0.106 0.000 0.924 15 D HN 0.167 nan 8.370 nan 0.000 0.515 16 F N 1.338 121.268 119.950 -0.034 0.000 2.467 16 F HA 0.284 4.810 4.527 -0.000 0.000 0.362 16 F C 0.824 176.615 175.800 -0.015 0.000 1.090 16 F CA -0.286 57.708 58.000 -0.010 0.000 1.202 16 F CB 0.687 39.691 39.000 0.007 0.000 1.113 16 F HN -0.250 nan 8.300 nan 0.000 0.541 17 L N 3.064 124.355 121.223 0.114 0.000 2.313 17 L HA 0.519 4.859 4.340 -0.000 0.000 0.268 17 L C -0.486 176.436 176.870 0.086 0.000 1.010 17 L CA -1.438 53.445 54.840 0.071 0.000 0.814 17 L CB 1.761 43.833 42.059 0.021 0.000 1.304 17 L HN 0.107 nan 8.230 nan 0.000 0.441 18 V N 1.603 121.556 119.914 0.065 0.000 2.341 18 V HA -0.013 4.106 4.120 -0.000 0.000 0.248 18 V C 0.463 176.588 176.094 0.051 0.000 1.107 18 V CA 0.149 62.490 62.300 0.068 0.000 1.069 18 V CB 0.019 31.877 31.823 0.057 0.000 1.177 18 V HN 0.700 nan 8.190 nan 0.000 0.492 19 D N 2.286 122.716 120.400 0.050 0.000 2.183 19 D HA 0.045 4.685 4.640 -0.000 0.000 0.205 19 D C 0.716 177.020 176.300 0.006 0.000 0.962 19 D CA 0.937 54.946 54.000 0.015 0.000 0.849 19 D CB 0.691 41.488 40.800 -0.004 0.000 0.978 19 D HN 0.537 nan 8.370 nan 0.000 0.488 20 E N 0.094 120.320 120.200 0.042 0.000 2.356 20 E HA 0.469 4.818 4.350 -0.000 0.000 0.275 20 E C -1.142 175.601 176.600 0.237 0.000 0.904 20 E CA -0.850 55.595 56.400 0.075 0.000 0.757 20 E CB 2.938 32.552 29.700 -0.143 0.000 1.232 20 E HN -0.094 nan 8.360 nan 0.000 0.442 21 L N 1.332 122.698 121.223 0.238 0.000 2.476 21 L HA 0.531 4.870 4.340 -0.000 0.000 0.269 21 L C -1.878 175.102 176.870 0.184 0.000 0.965 21 L CA -0.672 54.289 54.840 0.202 0.000 0.845 21 L CB 1.900 44.022 42.059 0.105 0.000 1.259 21 L HN 0.330 nan 8.230 nan 0.000 0.403 22 V N 4.100 124.082 119.914 0.114 0.000 2.686 22 V HA 0.476 4.596 4.120 -0.000 0.000 0.306 22 V C -0.763 175.310 176.094 -0.036 0.000 1.065 22 V CA -0.529 61.800 62.300 0.048 0.000 0.894 22 V CB 2.057 33.927 31.823 0.080 0.000 1.004 22 V HN 0.908 nan 8.190 nan 0.000 0.424 23 C N 4.476 123.767 119.300 -0.016 0.000 2.251 23 C HA 0.774 5.234 4.460 -0.000 0.000 0.323 23 C C 1.095 176.066 174.990 -0.031 0.000 1.241 23 C CA -0.519 58.481 59.018 -0.031 0.000 1.601 23 C CB -0.098 27.629 27.740 -0.022 0.000 2.251 23 C HN 1.070 nan 8.230 nan 0.000 0.488 24 G N 1.997 110.771 108.800 -0.042 0.000 2.568 24 G HA2 0.463 4.422 3.960 -0.000 0.000 0.293 24 G HA3 0.463 4.422 3.960 -0.000 0.000 0.293 24 G C 1.029 175.900 174.900 -0.048 0.000 1.347 24 G CA 0.463 45.542 45.100 -0.035 0.000 1.039 24 G HN 0.656 nan 8.290 nan 0.000 0.523 25 T N -3.479 111.048 114.554 -0.046 0.000 2.904 25 T HA -0.047 4.303 4.350 -0.000 0.000 0.267 25 T C 1.866 176.499 174.700 -0.111 0.000 1.059 25 T CA 2.083 64.144 62.100 -0.066 0.000 1.137 25 T CB -0.181 68.663 68.868 -0.040 0.000 0.879 25 T HN 0.311 nan 8.240 nan 0.000 0.467 26 T N -0.322 114.163 114.554 -0.115 0.000 3.000 26 T HA 0.281 4.631 4.350 -0.000 0.000 0.248 26 T C -0.085 174.361 174.700 -0.424 0.000 1.034 26 T CA 0.068 62.033 62.100 -0.226 0.000 1.060 26 T CB 0.138 68.919 68.868 -0.144 0.000 0.983 26 T HN 0.539 nan 8.240 nan 0.000 0.482 27 H N -0.360 118.640 119.070 -0.116 0.000 2.928 27 H HA 0.642 5.198 4.556 -0.000 0.000 0.371 27 H C -0.930 174.323 175.328 -0.125 0.000 1.186 27 H CA -0.582 55.390 56.048 -0.127 0.000 1.134 27 H CB 1.684 31.357 29.762 -0.149 0.000 1.824 27 H HN -0.049 nan 8.280 nan 0.000 0.554 28 S N 0.760 116.474 115.700 0.023 0.000 2.565 28 S HA 0.566 5.035 4.470 -0.000 0.000 0.290 28 S C -1.008 173.549 174.600 -0.073 0.000 1.150 28 S CA -0.696 57.483 58.200 -0.033 0.000 1.058 28 S CB 1.581 64.767 63.200 -0.023 0.000 1.032 28 S HN 0.354 nan 8.310 nan 0.000 0.510 29 V N 4.193 124.006 119.914 -0.168 0.000 2.808 29 V HA 0.618 4.738 4.120 -0.000 0.000 0.308 29 V C -1.610 174.385 176.094 -0.164 0.000 1.099 29 V CA -0.579 61.552 62.300 -0.281 0.000 0.920 29 V CB 1.517 32.956 31.823 -0.640 0.000 1.014 29 V HN 0.873 nan 8.190 nan 0.000 0.425 30 I N 5.950 126.531 120.570 0.019 0.000 2.545 30 I HA 0.608 4.778 4.170 -0.000 0.000 0.292 30 I C -0.259 176.048 176.117 0.316 0.000 1.040 30 I CA -0.772 60.650 61.300 0.203 0.000 1.068 30 I CB 2.104 40.178 38.000 0.123 0.000 1.251 30 I HN 0.595 nan 8.210 nan 0.000 0.424 31 R N 3.551 124.287 120.500 0.392 0.000 2.460 31 R HA 0.554 4.893 4.340 -0.000 0.000 0.303 31 R C -0.913 175.470 176.300 0.138 0.000 0.968 31 R CA -0.234 56.000 56.100 0.223 0.000 0.889 31 R CB 1.603 31.939 30.300 0.059 0.000 1.123 31 R HN 0.598 nan 8.270 nan 0.000 0.455 32 S N 3.095 118.880 115.700 0.142 0.000 2.745 32 S HA 0.481 4.951 4.470 -0.000 0.000 0.283 32 S C 0.347 175.029 174.600 0.136 0.000 1.170 32 S CA 0.365 58.659 58.200 0.156 0.000 1.119 32 S CB 0.815 64.170 63.200 0.258 0.000 1.035 32 S HN 1.054 nan 8.310 nan 0.000 0.483 33 G N 5.362 114.190 108.800 0.047 0.000 2.602 33 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.310 33 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.310 33 G C 0.603 175.516 174.900 0.022 0.000 1.183 33 G CA 0.568 45.670 45.100 0.004 0.000 0.979 33 G HN 0.659 nan 8.290 nan 0.000 0.545 34 N N 2.731 121.454 118.700 0.037 0.000 2.336 34 N HA 0.222 4.962 4.740 -0.000 0.000 0.189 34 N C 0.910 176.453 175.510 0.055 0.000 1.113 34 N CA 1.048 54.120 53.050 0.036 0.000 0.858 34 N CB 0.443 38.947 38.487 0.028 0.000 0.970 34 N HN 0.820 nan 8.380 nan 0.000 0.471 35 G N 0.057 108.909 108.800 0.088 0.000 2.400 35 G HA2 0.547 4.507 3.960 -0.000 0.000 0.333 35 G HA3 0.547 4.507 3.960 -0.000 0.000 0.333 35 G C -0.822 174.136 174.900 0.097 0.000 1.143 35 G CA -0.227 44.919 45.100 0.077 0.000 0.914 35 G HN -0.074 nan 8.290 nan 0.000 0.480 36 V N 0.574 120.533 119.914 0.076 0.000 2.638 36 V HA 0.832 4.951 4.120 -0.000 0.000 0.306 36 V C 0.490 176.620 176.094 0.061 0.000 1.052 36 V CA -0.346 62.023 62.300 0.115 0.000 0.885 36 V CB 1.843 33.761 31.823 0.158 0.000 0.999 36 V HN 1.084 nan 8.190 nan 0.000 0.424 37 G N 3.759 112.597 108.800 0.064 0.000 2.519 37 G HA2 0.813 4.772 3.960 -0.000 0.000 0.307 37 G HA3 0.813 4.772 3.960 -0.000 0.000 0.307 37 G C -1.619 173.282 174.900 0.001 0.000 1.266 37 G CA -0.638 44.485 45.100 0.039 0.000 0.970 37 G HN 0.567 nan 8.290 nan 0.000 0.481 38 L N 0.384 121.604 121.223 -0.004 0.000 2.381 38 L HA 0.817 5.157 4.340 -0.000 0.000 0.268 38 L C 0.408 177.305 176.870 0.046 0.000 0.997 38 L CA -0.794 54.027 54.840 -0.032 0.000 0.818 38 L CB 2.748 44.716 42.059 -0.152 0.000 1.310 38 L HN 0.726 nan 8.230 nan 0.000 0.416 39 G N 1.394 110.247 108.800 0.088 0.000 2.591 39 G HA2 0.704 4.664 3.960 -0.000 0.000 0.306 39 G HA3 0.704 4.664 3.960 -0.000 0.000 0.306 39 G C -3.084 171.860 174.900 0.073 0.000 1.334 39 G CA -1.325 43.821 45.100 0.076 0.000 0.981 39 G HN 0.206 nan 8.290 nan 0.000 0.491 40 P HA 0.206 nan 4.420 nan 0.000 0.281 40 P C -0.698 176.460 177.300 -0.237 0.000 1.252 40 P CA -0.492 62.457 63.100 -0.252 0.000 0.778 40 P CB 1.502 33.076 31.700 -0.210 0.000 0.895 41 N N 2.764 121.284 118.700 -0.300 0.000 2.459 41 N HA 0.401 5.140 4.740 -0.000 0.000 0.288 41 N C -0.006 175.322 175.510 -0.304 0.000 1.186 41 N CA -0.611 52.286 53.050 -0.254 0.000 0.917 41 N CB 1.566 39.930 38.487 -0.204 0.000 1.219 41 N HN 0.270 nan 8.380 nan 0.000 0.525 42 R N 0.745 121.023 120.500 -0.370 0.000 2.589 42 R HA 0.359 4.699 4.340 -0.000 0.000 0.293 42 R C -1.559 174.461 176.300 -0.466 0.000 0.963 42 R CA -1.565 54.249 56.100 -0.475 0.000 0.905 42 R CB 1.396 31.202 30.300 -0.823 0.000 1.144 42 R HN 0.321 nan 8.270 nan 0.000 0.459 43 P HA -0.176 nan 4.420 nan 0.000 0.216 43 P C 0.821 178.072 177.300 -0.082 0.000 1.150 43 P CA 1.359 64.393 63.100 -0.110 0.000 0.837 43 P CB -0.003 31.707 31.700 0.017 0.000 0.786 44 F N -0.746 119.187 119.950 -0.028 0.000 2.661 44 F HA 0.188 4.714 4.527 -0.000 0.000 0.298 44 F C 0.619 176.413 175.800 -0.011 0.000 1.137 44 F CA -0.472 57.520 58.000 -0.012 0.000 1.454 44 F CB -1.464 37.535 39.000 -0.001 0.000 1.103 44 F HN -0.142 nan 8.300 nan 0.000 0.577 45 E N 1.116 121.081 120.200 -0.393 0.000 2.373 45 E HA 0.169 4.519 4.350 -0.000 0.000 0.263 45 E C -0.213 176.333 176.600 -0.090 0.000 1.073 45 E CA -0.287 55.973 56.400 -0.233 0.000 0.894 45 E CB 0.729 30.226 29.700 -0.339 0.000 1.008 45 E HN 0.062 nan 8.360 nan 0.000 0.420 46 T N 3.801 118.331 114.554 -0.041 0.000 2.737 46 T HA 0.197 4.546 4.350 -0.000 0.000 0.296 46 T C 0.255 174.942 174.700 -0.022 0.000 0.922 46 T CA -0.745 61.346 62.100 -0.015 0.000 1.079 46 T CB 0.406 69.275 68.868 0.002 0.000 0.892 46 T HN 0.155 nan 8.240 nan 0.000 0.514 52 T N 0.039 114.599 114.554 0.010 0.000 2.652 52 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 52 T C 1.531 176.243 174.700 0.020 0.000 1.039 52 T CA 2.315 64.425 62.100 0.017 0.000 1.153 52 T CB -0.176 68.704 68.868 0.019 0.000 0.863 52 T HN 0.407 nan 8.240 nan 0.000 0.428 53 Q N 0.400 120.210 119.800 0.017 0.000 2.084 53 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 53 Q C 2.369 178.377 176.000 0.013 0.000 0.978 53 Q CA 1.051 56.864 55.803 0.016 0.000 0.844 53 Q CB -0.107 28.639 28.738 0.012 0.000 0.898 53 Q HN 0.329 nan 8.270 nan 0.000 0.426 54 N N 0.270 118.976 118.700 0.009 0.000 2.244 54 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 54 N C 1.514 177.028 175.510 0.007 0.000 1.016 54 N CA 0.871 53.924 53.050 0.006 0.000 0.866 54 N CB -0.023 38.465 38.487 0.002 0.000 0.980 54 N HN 0.230 nan 8.380 nan 0.000 0.430 55 L N 0.258 121.487 121.223 0.011 0.000 2.313 55 L HA 0.056 4.396 4.340 -0.000 0.000 0.214 55 L C 0.443 177.325 176.870 0.020 0.000 1.119 55 L CA 0.026 54.874 54.840 0.013 0.000 0.809 55 L CB -0.162 41.906 42.059 0.016 0.000 0.933 55 L HN 0.051 nan 8.230 nan 0.000 0.449 56 L N 0.628 121.864 121.223 0.022 0.000 2.513 56 L HA 0.064 4.404 4.340 -0.000 0.000 0.272 56 L C 1.352 178.231 176.870 0.015 0.000 1.187 56 L CA 0.757 55.611 54.840 0.024 0.000 0.895 56 L CB 0.226 42.298 42.059 0.022 0.000 1.147 56 L HN 0.364 nan 8.230 nan 0.000 0.483 57 G N 2.873 111.683 108.800 0.016 0.000 2.199 57 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.254 57 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.254 57 G C 0.167 175.073 174.900 0.009 0.000 0.982 57 G CA -0.302 44.803 45.100 0.009 0.000 0.632 57 G HN 0.414 nan 8.290 nan 0.000 0.529 58 L N 1.239 122.469 121.223 0.013 0.000 2.456 58 L HA 0.420 4.759 4.340 -0.000 0.000 0.257 58 L C -1.729 175.151 176.870 0.017 0.000 1.162 58 L CA -2.131 52.715 54.840 0.010 0.000 0.808 58 L CB 0.706 42.769 42.059 0.006 0.000 1.136 58 L HN -0.114 nan 8.230 nan 0.000 0.466 59 P HA 0.008 nan 4.420 nan 0.000 0.265 59 P C 0.779 178.095 177.300 0.026 0.000 1.193 59 P CA 0.035 63.149 63.100 0.023 0.000 0.765 59 P CB 0.534 32.239 31.700 0.007 0.000 0.823 60 L N 2.419 123.672 121.223 0.051 0.000 2.043 60 L HA -0.247 4.092 4.340 -0.000 0.000 0.212 60 L C 2.553 179.417 176.870 -0.010 0.000 1.075 60 L CA 1.735 56.596 54.840 0.035 0.000 0.752 60 L CB -0.447 41.642 42.059 0.050 0.000 0.891 60 L HN 0.515 nan 8.230 nan 0.000 0.432 61 R N -0.174 120.303 120.500 -0.038 0.000 2.105 61 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 61 R C 2.079 178.355 176.300 -0.041 0.000 1.135 61 R CA 1.586 57.649 56.100 -0.063 0.000 0.967 61 R CB -0.095 30.157 30.300 -0.079 0.000 0.861 61 R HN 0.203 nan 8.270 nan 0.000 0.442 62 V N 0.887 120.784 119.914 -0.028 0.000 2.323 62 V HA -0.147 3.973 4.120 -0.000 0.000 0.244 62 V C 2.535 178.614 176.094 -0.026 0.000 1.041 62 V CA 1.760 64.043 62.300 -0.029 0.000 1.025 62 V CB -0.732 31.078 31.823 -0.021 0.000 0.656 62 V HN 0.520 nan 8.190 nan 0.000 0.451 63 A N 0.281 123.094 122.820 -0.012 0.000 1.940 63 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 63 A C 2.419 179.997 177.584 -0.010 0.000 1.176 63 A CA 2.151 54.185 52.037 -0.006 0.000 0.631 63 A CB -0.834 18.174 19.000 0.012 0.000 0.814 63 A HN 0.598 nan 8.150 nan 0.000 0.446 64 A N -0.433 122.382 122.820 -0.007 0.000 1.978 64 A HA 0.054 4.374 4.320 -0.000 0.000 0.220 64 A C 2.380 179.952 177.584 -0.021 0.000 1.170 64 A CA 1.915 53.953 52.037 0.000 0.000 0.636 64 A CB -1.428 17.576 19.000 0.006 0.000 0.810 64 A HN 0.859 nan 8.150 nan 0.000 0.448 65 G N -0.896 107.874 108.800 -0.051 0.000 2.485 65 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.221 65 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.221 65 G C 1.431 176.257 174.900 -0.122 0.000 1.115 65 G CA 1.258 46.300 45.100 -0.097 0.000 0.751 65 G HN 0.549 nan 8.290 nan 0.000 0.567 66 C N -0.369 118.883 119.300 -0.081 0.000 2.422 66 C HA 0.027 4.487 4.460 -0.000 0.000 0.286 66 C C 2.839 177.775 174.990 -0.090 0.000 1.412 66 C CA 0.435 59.404 59.018 -0.081 0.000 1.786 66 C CB -1.052 26.663 27.740 -0.042 0.000 1.835 66 C HN 0.313 nan 8.230 nan 0.000 0.533 67 V N 1.196 121.071 119.914 -0.065 0.000 2.720 67 V HA -0.190 3.930 4.120 -0.000 0.000 0.256 67 V C 2.117 178.126 176.094 -0.141 0.000 1.082 67 V CA 1.842 64.127 62.300 -0.025 0.000 1.101 67 V CB -0.386 31.498 31.823 0.100 0.000 0.693 67 V HN 0.610 nan 8.190 nan 0.000 0.479 68 K N 0.107 120.329 120.400 -0.297 0.000 2.444 68 K HA 0.120 4.440 4.320 -0.000 0.000 0.193 68 K C 0.999 177.270 176.600 -0.548 0.000 1.024 68 K CA 0.193 56.159 56.287 -0.535 0.000 1.077 68 K CB 0.172 32.109 32.500 -0.938 0.000 0.833 68 K HN 0.412 nan 8.250 nan 0.000 0.517 69 S N -0.023 115.467 115.700 -0.350 0.000 2.560 69 S HA -0.023 4.447 4.470 -0.000 0.000 0.284 69 S C 0.332 174.749 174.600 -0.305 0.000 1.327 69 S CA -0.460 57.578 58.200 -0.270 0.000 1.055 69 S CB 0.311 63.451 63.200 -0.101 0.000 0.868 69 S HN 0.334 nan 8.310 nan 0.000 0.506 70 W N 2.714 124.060 121.300 0.077 0.000 3.077 70 W HA 0.174 4.834 4.660 -0.000 0.000 0.245 70 W C 1.148 177.579 176.519 -0.147 0.000 1.316 70 W CA -0.582 56.773 57.345 0.016 0.000 1.537 70 W CB 0.020 29.479 29.460 -0.002 0.000 1.131 70 W HN 0.556 nan 8.180 nan 0.000 0.695 71 N N 0.662 119.407 118.700 0.076 0.000 2.406 71 N HA -0.063 4.677 4.740 -0.000 0.000 0.251 71 N C 0.303 175.868 175.510 0.093 0.000 1.069 71 N CA 0.052 53.109 53.050 0.012 0.000 0.947 71 N CB 0.526 39.024 38.487 0.018 0.000 1.111 71 N HN -0.015 nan 8.380 nan 0.000 0.497 72 Y N 2.711 123.009 120.300 -0.003 0.000 2.439 72 Y HA -0.064 4.486 4.550 -0.000 0.000 0.292 72 Y C 2.137 177.989 175.900 -0.080 0.000 1.130 72 Y CA 0.257 58.328 58.100 -0.048 0.000 1.254 72 Y CB -0.421 37.997 38.460 -0.070 0.000 1.000 72 Y HN 0.354 nan 8.280 nan 0.000 0.554 73 V N 0.137 120.087 119.914 0.060 0.000 2.295 73 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 73 V C 2.368 178.466 176.094 0.006 0.000 1.049 73 V CA 2.242 64.541 62.300 -0.002 0.000 1.024 73 V CB -0.526 31.282 31.823 -0.025 0.000 0.648 73 V HN 0.359 nan 8.190 nan 0.000 0.447 74 E N 0.332 120.540 120.200 0.014 0.000 2.058 74 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 74 E C 2.214 178.814 176.600 -0.000 0.000 0.997 74 E CA 1.505 57.907 56.400 0.003 0.000 0.801 74 E CB -0.298 29.399 29.700 -0.004 0.000 0.746 74 E HN 0.545 nan 8.360 nan 0.000 0.450 75 A N 0.555 123.386 122.820 0.019 0.000 1.940 75 A HA -0.221 4.098 4.320 -0.000 0.000 0.219 75 A C 2.353 179.938 177.584 0.001 0.000 1.176 75 A CA 1.994 54.034 52.037 0.006 0.000 0.631 75 A CB -0.932 18.092 19.000 0.039 0.000 0.814 75 A HN 0.374 nan 8.150 nan 0.000 0.446 76 S N -0.478 115.220 115.700 -0.004 0.000 2.368 76 S HA -0.118 4.351 4.470 -0.000 0.000 0.225 76 S C 1.902 176.501 174.600 -0.002 0.000 1.030 76 S CA 1.364 59.553 58.200 -0.017 0.000 0.999 76 S CB -0.547 62.627 63.200 -0.043 0.000 0.844 76 S HN 0.493 nan 8.310 nan 0.000 0.459 77 I N 1.364 121.933 120.570 -0.002 0.000 2.208 77 I HA -0.112 4.058 4.170 -0.000 0.000 0.245 77 I C 2.737 178.862 176.117 0.014 0.000 1.097 77 I CA 1.183 62.486 61.300 0.005 0.000 1.363 77 I CB -0.922 37.080 38.000 0.003 0.000 1.051 77 I HN 0.463 nan 8.210 nan 0.000 0.413 78 G N 1.031 109.837 108.800 0.009 0.000 2.440 78 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 78 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 78 G C 1.630 176.553 174.900 0.039 0.000 1.154 78 G CA 0.755 45.864 45.100 0.015 0.000 0.767 78 G HN 0.259 nan 8.290 nan 0.000 0.552 79 L N 1.351 122.598 121.223 0.040 0.000 2.056 79 L HA 0.234 4.573 4.340 -0.000 0.000 0.207 79 L C 3.049 179.951 176.870 0.054 0.000 1.078 79 L CA 1.981 56.851 54.840 0.051 0.000 0.749 79 L CB -0.834 41.249 42.059 0.039 0.000 0.901 79 L HN 0.238 nan 8.230 nan 0.000 0.433 80 A N -0.469 122.376 122.820 0.041 0.000 1.940 80 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 80 A C 2.451 180.070 177.584 0.058 0.000 1.176 80 A CA 1.843 53.904 52.037 0.040 0.000 0.631 80 A CB -1.091 17.920 19.000 0.019 0.000 0.814 80 A HN 0.568 nan 8.150 nan 0.000 0.446 81 A N 0.019 122.873 122.820 0.057 0.000 1.877 81 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 81 A C 2.117 179.746 177.584 0.075 0.000 1.186 81 A CA 1.481 53.556 52.037 0.062 0.000 0.620 81 A CB -0.631 18.395 19.000 0.044 0.000 0.822 81 A HN 0.486 nan 8.150 nan 0.000 0.443 82 I N 0.277 120.904 120.570 0.095 0.000 2.151 82 I HA -0.310 3.859 4.170 -0.000 0.000 0.243 82 I C 1.962 178.217 176.117 0.230 0.000 1.080 82 I CA 1.491 62.895 61.300 0.174 0.000 1.339 82 I CB -0.433 37.674 38.000 0.179 0.000 1.039 82 I HN 0.323 nan 8.210 nan 0.000 0.409 83 N N 0.873 119.666 118.700 0.154 0.000 2.331 83 N HA -0.046 4.694 4.740 -0.000 0.000 0.180 83 N C 1.810 177.367 175.510 0.078 0.000 1.019 83 N CA 1.248 54.376 53.050 0.129 0.000 0.881 83 N CB -0.295 38.241 38.487 0.081 0.000 0.972 83 N HN 0.337 nan 8.380 nan 0.000 0.435 84 A N -0.009 122.856 122.820 0.076 0.000 2.019 84 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 84 A C 2.049 179.654 177.584 0.034 0.000 1.164 84 A CA 0.919 52.999 52.037 0.073 0.000 0.644 84 A CB -0.571 18.495 19.000 0.110 0.000 0.805 84 A HN 0.398 nan 8.150 nan 0.000 0.449 85 Y N -1.311 118.884 120.300 -0.175 0.000 2.163 85 Y HA -0.069 4.481 4.550 -0.000 0.000 0.288 85 Y C 2.116 177.809 175.900 -0.345 0.000 1.112 85 Y CA 1.487 59.311 58.100 -0.461 0.000 1.104 85 Y CB -0.631 37.365 38.460 -0.772 0.000 1.016 85 Y HN 0.277 nan 8.280 nan 0.000 0.497 86 Y N 0.811 120.944 120.300 -0.278 0.000 2.274 86 Y HA -0.172 4.378 4.550 -0.000 0.000 0.290 86 Y C 1.552 177.304 175.900 -0.247 0.000 1.145 86 Y CA 1.733 59.652 58.100 -0.302 0.000 1.203 86 Y CB -0.526 37.900 38.460 -0.056 0.000 0.984 86 Y HN 0.242 nan 8.280 nan 0.000 0.533 87 N N -0.270 118.407 118.700 -0.038 0.000 2.268 87 N HA -0.043 4.697 4.740 -0.000 0.000 0.204 87 N C -0.201 175.235 175.510 -0.125 0.000 1.124 87 N CA -0.002 52.998 53.050 -0.084 0.000 0.838 87 N CB -0.406 38.051 38.487 -0.050 0.000 0.994 87 N HN 0.192 nan 8.380 nan 0.000 0.489 88 N N 2.833 121.449 118.700 -0.139 0.000 2.454 88 N HA 0.007 4.747 4.740 -0.000 0.000 0.260 88 N C -1.420 174.045 175.510 -0.075 0.000 1.218 88 N CA -1.062 51.936 53.050 -0.086 0.000 0.904 88 N CB 1.498 39.941 38.487 -0.074 0.000 1.065 88 N HN 0.018 nan 8.380 nan 0.000 0.462 89 P HA -0.146 nan 4.420 nan 0.000 0.216 89 P C 0.694 178.110 177.300 0.193 0.000 1.150 89 P CA 1.420 64.626 63.100 0.176 0.000 0.837 89 P CB 0.492 32.351 31.700 0.265 0.000 0.786 90 Q N -0.271 119.570 119.800 0.068 0.000 2.079 90 Q HA -0.067 4.273 4.340 -0.000 0.000 0.200 90 Q C 2.362 178.322 176.000 -0.067 0.000 0.974 90 Q CA 1.133 56.945 55.803 0.016 0.000 0.840 90 Q CB -1.405 27.344 28.738 0.019 0.000 0.898 90 Q HN 0.069 nan 8.270 nan 0.000 0.430 91 V N 0.555 120.374 119.914 -0.159 0.000 2.295 91 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 91 V C 2.145 177.960 176.094 -0.465 0.000 1.049 91 V CA 1.810 63.857 62.300 -0.421 0.000 1.024 91 V CB -1.161 30.237 31.823 -0.708 0.000 0.648 91 V HN 0.425 nan 8.190 nan 0.000 0.447 92 A N -0.275 122.416 122.820 -0.215 0.000 1.908 92 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 92 A C 2.388 180.013 177.584 0.068 0.000 1.181 92 A CA 1.888 53.897 52.037 -0.046 0.000 0.627 92 A CB -0.515 18.481 19.000 -0.006 0.000 0.818 92 A HN 0.493 nan 8.150 nan 0.000 0.445 93 R N -0.841 119.727 120.500 0.114 0.000 2.075 93 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 93 R C 2.289 178.601 176.300 0.020 0.000 1.126 93 R CA 1.392 57.542 56.100 0.083 0.000 0.963 93 R CB -0.294 30.008 30.300 0.003 0.000 0.858 93 R HN 0.799 nan 8.270 nan 0.000 0.435 94 E N 0.352 120.520 120.200 -0.054 0.000 2.160 94 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 94 E C 0.712 177.347 176.600 0.059 0.000 0.991 94 E CA 1.292 57.662 56.400 -0.050 0.000 0.810 94 E CB 0.038 29.652 29.700 -0.143 0.000 0.742 94 E HN 0.601 nan 8.360 nan 0.000 0.466 95 H N -1.733 117.370 119.070 0.054 0.000 2.524 95 H HA 0.234 4.789 4.556 -0.001 0.000 0.280 95 H C 0.800 176.175 175.328 0.079 0.000 1.018 95 H CA -0.134 55.955 56.048 0.068 0.000 1.165 95 H CB 0.841 30.644 29.762 0.068 0.000 1.411 95 H HN 0.355 nan 8.280 nan 0.000 0.569 96 G N 1.025 109.927 108.800 0.171 0.000 2.136 96 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.242 96 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.242 96 G C 0.081 175.067 174.900 0.143 0.000 0.989 96 G CA 0.136 45.317 45.100 0.134 0.000 0.682 96 G HN 0.208 nan 8.290 nan 0.000 0.522 97 V N 2.205 122.222 119.914 0.172 0.000 2.555 97 V HA 0.448 4.567 4.120 -0.000 0.000 0.286 97 V C 0.822 177.069 176.094 0.255 0.000 1.044 97 V CA -0.458 61.966 62.300 0.206 0.000 1.026 97 V CB 1.365 33.310 31.823 0.203 0.000 0.981 97 V HN 0.266 nan 8.190 nan 0.000 0.480 98 I N 6.614 127.320 120.570 0.228 0.000 2.354 98 I HA 0.636 4.806 4.170 -0.000 0.000 0.292 98 I C -0.287 176.001 176.117 0.284 0.000 0.989 98 I CA -0.196 61.198 61.300 0.157 0.000 1.188 98 I CB 0.881 38.926 38.000 0.076 0.000 1.342 98 I HN 0.735 nan 8.210 nan 0.000 0.457 99 F N 2.376 122.323 119.950 -0.005 0.000 2.817 99 F HA 0.807 5.333 4.527 -0.000 0.000 0.317 99 F C -0.387 175.404 175.800 -0.014 0.000 1.168 99 F CA -1.189 56.804 58.000 -0.011 0.000 0.911 99 F CB 0.843 39.828 39.000 -0.025 0.000 1.337 99 F HN 0.422 nan 8.300 nan 0.000 0.464 100 S N -0.753 115.013 115.700 0.111 0.000 2.549 100 S HA 0.639 5.109 4.470 -0.000 0.000 0.297 100 S C -0.594 174.070 174.600 0.107 0.000 1.115 100 S CA -0.275 57.928 58.200 0.006 0.000 1.059 100 S CB 0.197 63.414 63.200 0.029 0.000 1.046 100 S HN 1.244 nan 8.310 nan 0.000 0.506 101 D N 0.093 120.504 120.400 0.018 0.000 2.295 101 D HA 0.705 5.344 4.640 -0.000 0.000 0.248 101 D C 0.074 176.400 176.300 0.043 0.000 1.154 101 D CA 0.281 54.318 54.000 0.062 0.000 0.857 101 D CB 0.730 41.542 40.800 0.019 0.000 1.117 101 D HN 1.366 nan 8.370 nan 0.000 0.468 117 Q N -0.615 119.130 119.800 -0.091 0.000 1.826 117 Q HA -0.512 3.828 4.340 -0.000 0.000 0.189 117 Q C 2.629 178.579 176.000 -0.084 0.000 2.901 117 Q CA 4.535 60.286 55.803 -0.087 0.000 0.275 117 Q CB -3.157 25.541 28.738 -0.067 0.000 0.398 117 Q HN 2.442 nan 8.270 nan 0.000 0.405 118 N N 0.621 119.281 118.700 -0.067 0.000 2.084 118 N HA -0.107 4.633 4.740 -0.000 0.000 0.190 118 N C 1.979 177.446 175.510 -0.071 0.000 1.030 118 N CA 2.170 55.187 53.050 -0.054 0.000 0.849 118 N CB -0.518 37.948 38.487 -0.035 0.000 1.012 118 N HN 0.945 nan 8.380 nan 0.000 0.423 119 E N -0.173 119.963 120.200 -0.107 0.000 2.110 119 E HA -0.121 4.228 4.350 -0.000 0.000 0.193 119 E C 2.090 178.543 176.600 -0.246 0.000 0.988 119 E CA 1.651 57.971 56.400 -0.133 0.000 0.804 119 E CB -0.040 29.567 29.700 -0.155 0.000 0.745 119 E HN 0.676 nan 8.360 nan 0.000 0.458 120 V N -1.957 117.739 119.914 -0.363 0.000 3.541 120 V HA 0.197 4.317 4.120 -0.000 0.000 0.267 120 V C 0.868 176.907 176.094 -0.091 0.000 1.213 120 V CA 0.631 62.713 62.300 -0.363 0.000 1.149 120 V CB -0.846 30.765 31.823 -0.352 0.000 0.822 120 V HN 0.101 nan 8.190 nan 0.000 0.462 121 K N 1.234 121.594 120.400 -0.066 0.000 2.473 121 K HA 0.376 4.695 4.320 -0.000 0.000 0.277 121 K C 1.504 178.111 176.600 0.013 0.000 1.052 121 K CA 0.841 57.115 56.287 -0.022 0.000 1.114 121 K CB -1.342 31.146 32.500 -0.020 0.000 0.869 121 K HN 1.999 nan 8.250 nan 0.000 0.481 122 G N 0.910 109.723 108.800 0.021 0.000 2.184 122 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.264 122 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.264 122 G C 0.404 175.338 174.900 0.057 0.000 0.975 122 G CA 0.657 45.778 45.100 0.035 0.000 0.642 122 G HN 0.748 nan 8.290 nan 0.000 0.536 123 K N 0.275 120.725 120.400 0.084 0.000 2.177 123 K HA 0.523 4.843 4.320 -0.000 0.000 0.238 123 K C 0.426 177.100 176.600 0.123 0.000 1.015 123 K CA -0.645 55.720 56.287 0.130 0.000 0.922 123 K CB 0.739 33.391 32.500 0.254 0.000 1.127 123 K HN 0.273 nan 8.250 nan 0.000 0.469 124 K N 1.057 121.530 120.400 0.122 0.000 2.276 124 K HA 0.321 4.641 4.320 -0.000 0.000 0.285 124 K C -0.546 176.145 176.600 0.150 0.000 1.062 124 K CA -0.495 55.854 56.287 0.105 0.000 0.918 124 K CB 0.901 33.441 32.500 0.066 0.000 1.055 124 K HN 0.142 nan 8.250 nan 0.000 0.477 125 V N 1.942 121.946 119.914 0.150 0.000 2.487 125 V HA 0.450 4.570 4.120 -0.000 0.000 0.298 125 V C 0.277 176.471 176.094 0.166 0.000 1.028 125 V CA -0.997 61.422 62.300 0.199 0.000 0.860 125 V CB 1.852 33.803 31.823 0.214 0.000 0.991 125 V HN 0.928 nan 8.190 nan 0.000 0.427 126 G N 3.022 111.926 108.800 0.173 0.000 2.372 126 G HA2 0.625 4.585 3.960 -0.000 0.000 0.323 126 G HA3 0.625 4.585 3.960 -0.000 0.000 0.323 126 G C -1.130 173.904 174.900 0.223 0.000 1.152 126 G CA -0.472 44.719 45.100 0.151 0.000 0.906 126 G HN 0.552 nan 8.290 nan 0.000 0.460 127 V N 2.643 122.687 119.914 0.217 0.000 2.444 127 V HA 0.363 4.483 4.120 -0.000 0.000 0.294 127 V C -0.234 176.012 176.094 0.253 0.000 1.022 127 V CA -0.715 61.743 62.300 0.262 0.000 0.850 127 V CB 1.750 33.705 31.823 0.219 0.000 0.992 127 V HN 0.543 nan 8.190 nan 0.000 0.426 128 V N 4.575 124.655 119.914 0.275 0.000 2.333 128 V HA 0.950 5.070 4.120 -0.000 0.000 0.274 128 V C 0.644 176.930 176.094 0.319 0.000 1.028 128 V CA 0.579 63.030 62.300 0.252 0.000 0.851 128 V CB 0.554 32.500 31.823 0.205 0.000 1.000 128 V HN 1.303 nan 8.190 nan 0.000 0.456 129 G N 3.195 112.139 108.800 0.241 0.000 2.381 129 G HA2 -0.045 3.914 3.960 -0.000 0.000 0.672 129 G HA3 -0.045 3.914 3.960 -0.000 0.000 0.672 129 G C -1.016 173.873 174.900 -0.020 0.000 1.324 129 G CA -0.815 44.338 45.100 0.089 0.000 0.975 129 G HN 0.902 nan 8.290 nan 0.000 0.593 130 H N -0.185 118.621 119.070 -0.439 0.000 2.661 130 H HA 0.602 5.158 4.556 -0.000 0.000 0.290 130 H C -0.993 173.999 175.328 -0.560 0.000 1.082 130 H CA -0.473 55.386 56.048 -0.316 0.000 1.234 130 H CB 0.235 29.888 29.762 -0.182 0.000 1.387 130 H HN 0.273 nan 8.280 nan 0.000 0.476 131 F N 7.134 126.949 119.950 -0.224 0.000 2.809 131 F HA 0.249 4.776 4.527 0.000 0.000 0.369 131 F C -1.881 173.784 175.800 -0.226 0.000 1.225 131 F CA -2.159 55.728 58.000 -0.188 0.000 1.201 131 F CB 1.413 40.364 39.000 -0.082 0.000 1.527 131 F HN 0.469 nan 8.300 nan 0.000 0.565 132 P HA -0.196 nan 4.420 nan 0.000 0.218 132 P C 1.582 178.885 177.300 0.005 0.000 1.149 132 P CA 1.603 64.627 63.100 -0.126 0.000 0.817 132 P CB 0.266 31.882 31.700 -0.140 0.000 0.785 133 H N -0.667 118.363 119.070 -0.067 0.000 2.395 133 H HA -0.002 4.553 4.556 -0.000 0.000 0.299 133 H C 1.762 177.044 175.328 -0.077 0.000 1.070 133 H CA 0.864 56.871 56.048 -0.068 0.000 1.356 133 H CB -0.774 28.937 29.762 -0.086 0.000 1.401 133 H HN -0.122 nan 8.280 nan 0.000 0.524 134 L N 0.780 121.948 121.223 -0.093 0.000 2.093 134 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 134 L C 1.983 178.747 176.870 -0.177 0.000 1.085 134 L CA 1.585 56.302 54.840 -0.206 0.000 0.755 134 L CB -0.515 41.407 42.059 -0.228 0.000 0.904 134 L HN 0.326 nan 8.230 nan 0.000 0.435 135 E N -0.730 119.419 120.200 -0.084 0.000 2.058 135 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 135 E C 2.198 178.751 176.600 -0.078 0.000 0.997 135 E CA 1.815 58.184 56.400 -0.052 0.000 0.801 135 E CB -0.207 29.488 29.700 -0.009 0.000 0.746 135 E HN 0.707 nan 8.360 nan 0.000 0.450 136 S N 0.824 116.462 115.700 -0.103 0.000 2.368 136 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 136 S C 2.564 177.082 174.600 -0.136 0.000 1.029 136 S CA 1.260 59.400 58.200 -0.101 0.000 0.988 136 S CB -1.069 62.078 63.200 -0.089 0.000 0.838 136 S HN 0.288 nan 8.310 nan 0.000 0.462 137 L N 1.073 122.166 121.223 -0.217 0.000 2.046 137 L HA 0.314 4.653 4.340 -0.000 0.000 0.208 137 L C 2.846 179.633 176.870 -0.138 0.000 1.077 137 L CA 2.026 56.747 54.840 -0.199 0.000 0.747 137 L CB -1.796 40.103 42.059 -0.267 0.000 0.896 137 L HN 0.533 nan 8.230 nan 0.000 0.432 138 L N -1.451 119.692 121.223 -0.134 0.000 2.249 138 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 138 L C 2.712 179.552 176.870 -0.049 0.000 1.090 138 L CA 0.969 55.751 54.840 -0.095 0.000 0.802 138 L CB -0.259 41.734 42.059 -0.110 0.000 0.947 138 L HN 0.583 nan 8.230 nan 0.000 0.453 139 E N 1.051 121.227 120.200 -0.040 0.000 2.058 139 E HA -0.178 4.171 4.350 -0.000 0.000 0.194 139 E C -0.582 176.012 176.600 -0.009 0.000 0.997 139 E CA 1.595 57.988 56.400 -0.011 0.000 0.801 139 E CB -1.005 28.692 29.700 -0.006 0.000 0.746 139 E HN 0.256 nan 8.360 nan 0.000 0.450 140 P HA -0.051 nan 4.420 nan 0.000 0.221 140 P C 1.295 178.588 177.300 -0.012 0.000 1.150 140 P CA 1.267 64.358 63.100 -0.015 0.000 0.800 140 P CB -0.173 31.514 31.700 -0.022 0.000 0.787 141 I N -4.280 116.279 120.570 -0.018 0.000 4.018 141 I HA 0.289 4.458 4.170 -0.000 0.000 0.337 141 I C 0.237 176.351 176.117 -0.006 0.000 1.327 141 I CA -0.445 60.845 61.300 -0.017 0.000 1.100 141 I CB -0.115 37.866 38.000 -0.032 0.000 1.025 141 I HN -0.058 nan 8.210 nan 0.000 0.396 142 C N -1.461 117.842 119.300 0.005 0.000 3.320 142 C HA 0.516 4.976 4.460 -0.000 0.000 0.335 142 C C -0.712 174.301 174.990 0.038 0.000 1.430 142 C CA -0.850 58.183 59.018 0.024 0.000 1.271 142 C CB 1.294 29.051 27.740 0.028 0.000 1.609 142 C HN 0.328 nan 8.230 nan 0.000 0.457 143 D N 1.454 121.886 120.400 0.053 0.000 2.483 143 D HA 0.413 5.053 4.640 -0.000 0.000 0.220 143 D C -0.515 175.832 176.300 0.077 0.000 1.173 143 D CA 0.127 54.163 54.000 0.061 0.000 0.964 143 D CB 0.097 40.932 40.800 0.060 0.000 1.046 143 D HN 0.623 nan 8.370 nan 0.000 0.517 144 L N 2.721 123.991 121.223 0.077 0.000 2.292 144 L HA 0.447 4.787 4.340 -0.000 0.000 0.284 144 L C -0.585 176.360 176.870 0.126 0.000 1.065 144 L CA -0.045 54.850 54.840 0.092 0.000 0.806 144 L CB 1.511 43.610 42.059 0.068 0.000 1.175 144 L HN 0.130 nan 8.230 nan 0.000 0.431 145 S N 5.841 121.625 115.700 0.140 0.000 2.478 145 S HA 0.656 5.125 4.470 -0.000 0.000 0.312 145 S C -0.469 174.251 174.600 0.199 0.000 1.094 145 S CA -0.377 57.940 58.200 0.195 0.000 1.081 145 S CB 0.977 64.218 63.200 0.067 0.000 1.007 145 S HN 0.482 nan 8.310 nan 0.000 0.475 146 I N 3.361 124.090 120.570 0.266 0.000 2.377 146 I HA 0.423 4.593 4.170 -0.000 0.000 0.293 146 I C -1.169 175.120 176.117 0.287 0.000 0.987 146 I CA -0.615 60.827 61.300 0.236 0.000 1.185 146 I CB 1.246 39.359 38.000 0.190 0.000 1.341 146 I HN 0.350 nan 8.210 nan 0.000 0.455 147 L N 7.443 128.806 121.223 0.233 0.000 2.349 147 L HA 0.553 4.893 4.340 -0.000 0.000 0.278 147 L C -0.271 176.718 176.870 0.199 0.000 0.996 147 L CA -0.176 54.797 54.840 0.221 0.000 0.825 147 L CB 1.328 43.489 42.059 0.170 0.000 1.243 147 L HN 0.637 nan 8.230 nan 0.000 0.412 148 E N 2.011 122.320 120.200 0.182 0.000 2.433 148 E HA 0.118 4.468 4.350 -0.000 0.000 0.278 148 E C -0.172 176.544 176.600 0.194 0.000 0.976 148 E CA -0.875 55.639 56.400 0.189 0.000 0.793 148 E CB 1.114 30.915 29.700 0.168 0.000 1.311 148 E HN 0.588 nan 8.360 nan 0.000 0.460 149 W N 2.199 123.531 121.300 0.054 0.000 2.358 149 W HA -0.033 4.627 4.660 -0.001 0.000 0.303 149 W C 0.251 176.787 176.519 0.029 0.000 1.208 149 W CA 1.947 59.324 57.345 0.054 0.000 1.274 149 W CB 0.296 29.796 29.460 0.066 0.000 1.138 149 W HN 0.412 nan 8.180 nan 0.000 0.515 150 S N 2.392 118.180 115.700 0.147 0.000 2.399 150 S HA 0.345 4.815 4.470 -0.000 0.000 0.215 150 S C -2.293 172.307 174.600 0.001 0.000 1.456 150 S CA -1.384 56.821 58.200 0.008 0.000 1.199 150 S CB 0.665 63.935 63.200 0.116 0.000 1.063 150 S HN -0.121 nan 8.310 nan 0.000 0.476 151 P HA 0.314 nan 4.420 nan 0.000 0.274 151 P C -0.135 177.151 177.300 -0.024 0.000 1.237 151 P CA -0.293 62.805 63.100 -0.003 0.000 0.793 151 P CB 0.897 32.592 31.700 -0.010 0.000 0.977 152 E N -0.060 120.136 120.200 -0.008 0.000 3.262 152 E HA 0.296 4.646 4.350 -0.000 0.000 0.257 152 E C 1.822 178.403 176.600 -0.032 0.000 1.195 152 E CA -0.434 55.957 56.400 -0.014 0.000 1.160 152 E CB -0.103 29.606 29.700 0.016 0.000 1.416 152 E HN 0.467 nan 8.360 nan 0.000 0.630 153 E N 0.364 120.547 120.200 -0.028 0.000 2.023 153 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 153 E C 1.757 178.310 176.600 -0.079 0.000 1.003 153 E CA 1.686 58.057 56.400 -0.047 0.000 0.809 153 E CB -1.188 28.493 29.700 -0.031 0.000 0.755 153 E HN 0.574 nan 8.360 nan 0.000 0.449 154 G N 0.416 109.174 108.800 -0.070 0.000 3.284 154 G HA2 0.281 4.241 3.960 -0.000 0.000 0.236 154 G HA3 0.281 4.241 3.960 -0.000 0.000 0.236 154 G C -0.189 174.607 174.900 -0.174 0.000 1.158 154 G CA 0.329 45.361 45.100 -0.112 0.000 0.774 154 G HN 0.319 nan 8.290 nan 0.000 0.545 155 D N -0.329 119.988 120.400 -0.139 0.000 2.332 155 D HA 0.426 5.066 4.640 -0.000 0.000 0.252 155 D C -0.658 175.512 176.300 -0.216 0.000 1.050 155 D CA -0.255 53.686 54.000 -0.098 0.000 0.970 155 D CB 1.054 41.876 40.800 0.037 0.000 1.141 155 D HN 0.101 nan 8.370 nan 0.000 0.485 156 Y N 0.133 120.447 120.300 0.025 0.000 2.387 156 Y HA 0.314 4.864 4.550 -0.000 0.000 0.330 156 Y C -1.712 174.192 175.900 0.007 0.000 1.133 156 Y CA -1.893 56.213 58.100 0.009 0.000 1.152 156 Y CB 1.279 39.755 38.460 0.026 0.000 1.215 156 Y HN 0.092 nan 8.280 nan 0.000 0.466 157 P HA 0.114 nan 4.420 nan 0.000 0.274 157 P C 0.446 177.804 177.300 0.096 0.000 1.256 157 P CA -0.215 62.913 63.100 0.047 0.000 0.795 157 P CB 1.282 32.961 31.700 -0.036 0.000 1.038 158 L N 0.765 122.029 121.223 0.069 0.000 2.083 158 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 158 L C -0.493 176.446 176.870 0.114 0.000 1.083 158 L CA 1.791 56.702 54.840 0.118 0.000 0.752 158 L CB -2.210 39.943 42.059 0.157 0.000 0.899 158 L HN 0.359 nan 8.230 nan 0.000 0.433 159 P HA -0.159 nan 4.420 nan 0.000 0.223 159 P C 1.255 178.678 177.300 0.203 0.000 1.144 159 P CA 1.291 64.468 63.100 0.128 0.000 0.783 159 P CB -0.018 31.737 31.700 0.092 0.000 0.771 160 A N 0.031 122.946 122.820 0.158 0.000 2.172 160 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 160 A C 2.271 179.945 177.584 0.151 0.000 1.154 160 A CA 1.519 53.651 52.037 0.157 0.000 0.701 160 A CB -1.383 17.645 19.000 0.046 0.000 0.789 160 A HN 0.341 nan 8.150 nan 0.000 0.465 161 S N 0.393 116.167 115.700 0.123 0.000 2.374 161 S HA -0.237 4.233 4.470 -0.000 0.000 0.227 161 S C 1.576 176.213 174.600 0.060 0.000 1.037 161 S CA 1.449 59.697 58.200 0.080 0.000 1.024 161 S CB -0.450 62.802 63.200 0.087 0.000 0.861 161 S HN 0.606 nan 8.310 nan 0.000 0.456 162 E N 0.643 120.885 120.200 0.070 0.000 2.153 162 E HA -0.030 4.319 4.350 -0.000 0.000 0.194 162 E C 1.624 178.104 176.600 -0.199 0.000 0.988 162 E CA 0.970 57.318 56.400 -0.087 0.000 0.811 162 E CB -0.313 29.282 29.700 -0.175 0.000 0.746 162 E HN 0.730 nan 8.360 nan 0.000 0.466 163 F N -0.307 119.622 119.950 -0.037 0.000 2.473 163 F HA 0.128 4.655 4.527 -0.000 0.000 0.294 163 F C 2.205 177.960 175.800 -0.075 0.000 1.103 163 F CA 0.401 58.372 58.000 -0.048 0.000 1.442 163 F CB 0.023 38.995 39.000 -0.046 0.000 1.097 163 F HN -0.077 nan 8.300 nan 0.000 0.547 164 I N -1.030 119.577 120.570 0.061 0.000 3.039 164 I HA -0.090 4.080 4.170 -0.000 0.000 0.270 164 I C 1.985 178.089 176.117 -0.021 0.000 1.150 164 I CA 0.467 61.745 61.300 -0.037 0.000 1.448 164 I CB -0.159 37.735 38.000 -0.177 0.000 1.197 164 I HN -0.004 nan 8.210 nan 0.000 0.450 165 L N 1.163 122.381 121.223 -0.009 0.000 2.093 165 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 165 L C -0.449 176.412 176.870 -0.014 0.000 1.085 165 L CA 1.387 56.225 54.840 -0.003 0.000 0.755 165 L CB -1.895 40.170 42.059 0.011 0.000 0.904 165 L HN 0.158 nan 8.230 nan 0.000 0.435 166 P HA -0.188 nan 4.420 nan 0.000 0.220 166 P C 0.897 178.182 177.300 -0.027 0.000 1.144 166 P CA 1.313 64.394 63.100 -0.031 0.000 0.800 166 P CB 0.016 31.690 31.700 -0.042 0.000 0.772 167 E N -2.271 117.919 120.200 -0.017 0.000 2.479 167 E HA 0.048 4.398 4.350 -0.000 0.000 0.193 167 E C 0.017 176.612 176.600 -0.008 0.000 1.049 167 E CA -0.139 56.255 56.400 -0.011 0.000 0.870 167 E CB -0.053 29.647 29.700 0.000 0.000 0.944 167 E HN 0.197 nan 8.360 nan 0.000 0.492 168 C N 2.039 121.333 119.300 -0.011 0.000 2.452 168 C HA 0.120 4.580 4.460 -0.000 0.000 0.379 168 C C 1.509 176.473 174.990 -0.043 0.000 1.275 168 C CA -0.797 58.223 59.018 0.002 0.000 2.056 168 C CB 0.590 28.345 27.740 0.024 0.000 2.506 168 C HN 0.418 nan 8.230 nan 0.000 0.560 169 D N 0.382 120.758 120.400 -0.040 0.000 2.162 169 D HA -0.003 4.637 4.640 -0.000 0.000 0.203 169 D C -0.246 175.766 176.300 -0.480 0.000 0.967 169 D CA 1.615 55.491 54.000 -0.208 0.000 0.840 169 D CB 0.206 40.941 40.800 -0.109 0.000 0.972 169 D HN 0.632 nan 8.370 nan 0.000 0.482 170 Y N -0.368 119.919 120.300 -0.021 0.000 2.462 170 Y HA 0.444 4.993 4.550 -0.001 0.000 0.346 170 Y C -0.219 175.638 175.900 -0.072 0.000 0.976 170 Y CA -0.948 57.108 58.100 -0.074 0.000 1.044 170 Y CB 2.422 40.855 38.460 -0.044 0.000 1.230 170 Y HN -0.403 nan 8.280 nan 0.000 0.455 171 V N 2.922 122.803 119.914 -0.054 0.000 2.760 171 V HA 0.429 4.549 4.120 -0.000 0.000 0.309 171 V C -1.510 174.451 176.094 -0.223 0.000 1.077 171 V CA -1.338 60.942 62.300 -0.033 0.000 0.910 171 V CB 1.832 33.647 31.823 -0.013 0.000 1.008 171 V HN 0.585 nan 8.190 nan 0.000 0.424 172 Y N 4.239 124.578 120.300 0.064 0.000 2.350 172 Y HA 0.717 5.267 4.550 -0.000 0.000 0.338 172 Y C -0.071 175.871 175.900 0.069 0.000 0.961 172 Y CA -0.633 57.483 58.100 0.027 0.000 1.100 172 Y CB 1.872 40.311 38.460 -0.034 0.000 1.179 172 Y HN 0.445 nan 8.280 nan 0.000 0.454 173 I N 2.398 123.079 120.570 0.186 0.000 2.436 173 I HA 0.216 4.386 4.170 -0.000 0.000 0.289 173 I C 0.175 176.431 176.117 0.232 0.000 1.010 173 I CA -0.881 60.536 61.300 0.195 0.000 1.098 173 I CB 2.110 40.181 38.000 0.119 0.000 1.266 173 I HN 0.535 nan 8.210 nan 0.000 0.434 174 T N 4.308 119.080 114.554 0.363 0.000 2.934 174 T HA -0.034 4.316 4.350 -0.000 0.000 0.306 174 T C 1.428 176.258 174.700 0.217 0.000 1.042 174 T CA -0.260 62.093 62.100 0.422 0.000 1.145 174 T CB 0.407 69.491 68.868 0.361 0.000 0.982 174 T HN 0.896 nan 8.240 nan 0.000 0.544 175 C N 3.714 123.131 119.300 0.195 0.000 2.422 175 C HA 0.230 4.689 4.460 -0.000 0.000 0.286 175 C C 2.826 177.849 174.990 0.056 0.000 1.412 175 C CA 0.183 59.260 59.018 0.097 0.000 1.786 175 C CB -1.970 25.824 27.740 0.090 0.000 1.835 175 C HN 0.939 nan 8.230 nan 0.000 0.533 176 A N 2.340 125.192 122.820 0.053 0.000 2.125 176 A HA -0.069 4.250 4.320 -0.000 0.000 0.219 176 A C 2.444 180.005 177.584 -0.038 0.000 1.156 176 A CA 2.034 54.056 52.037 -0.026 0.000 0.671 176 A CB -0.934 18.032 19.000 -0.057 0.000 0.794 176 A HN 0.965 nan 8.150 nan 0.000 0.459 177 S N -0.313 115.402 115.700 0.025 0.000 2.400 177 S HA -0.143 4.327 4.470 -0.000 0.000 0.232 177 S C 1.701 176.330 174.600 0.048 0.000 1.025 177 S CA 1.429 59.654 58.200 0.041 0.000 0.993 177 S CB -0.923 62.322 63.200 0.074 0.000 0.808 177 S HN 0.273 nan 8.310 nan 0.000 0.478 178 V N 1.618 121.553 119.914 0.034 0.000 2.295 178 V HA -0.136 3.983 4.120 -0.000 0.000 0.246 178 V C 2.698 178.885 176.094 0.154 0.000 1.049 178 V CA 1.740 64.088 62.300 0.081 0.000 1.024 178 V CB -0.843 30.979 31.823 -0.001 0.000 0.648 178 V HN 0.476 nan 8.190 nan 0.000 0.447 179 V N 1.856 121.768 119.914 -0.003 0.000 2.295 179 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 179 V C 2.096 178.006 176.094 -0.308 0.000 1.049 179 V CA 2.250 64.480 62.300 -0.117 0.000 1.024 179 V CB -0.785 30.927 31.823 -0.185 0.000 0.648 179 V HN 0.893 nan 8.190 nan 0.000 0.447 180 D N -1.636 118.527 120.400 -0.395 0.000 2.340 180 D HA -0.016 4.624 4.640 -0.000 0.000 0.220 180 D C 1.003 177.330 176.300 0.045 0.000 1.039 180 D CA -0.009 53.661 54.000 -0.550 0.000 0.866 180 D CB -0.186 40.247 40.800 -0.613 0.000 0.913 180 D HN 0.274 nan 8.370 nan 0.000 0.523 181 K N -1.243 119.204 120.400 0.078 0.000 3.281 181 K HA -0.178 4.142 4.320 -0.000 0.000 0.295 181 K C 1.056 177.774 176.600 0.197 0.000 1.233 181 K CA 1.277 57.657 56.287 0.156 0.000 0.866 181 K CB -2.594 29.924 32.500 0.029 0.000 1.265 181 K HN 0.501 nan 8.250 nan 0.000 0.482 182 T N -2.582 112.071 114.554 0.166 0.000 3.067 182 T HA -0.008 4.342 4.350 -0.000 0.000 0.261 182 T C 1.559 176.329 174.700 0.116 0.000 1.110 182 T CA 0.642 62.831 62.100 0.147 0.000 1.113 182 T CB 0.022 68.978 68.868 0.147 0.000 0.917 182 T HN 0.185 nan 8.240 nan 0.000 0.499 183 L N 2.768 124.059 121.223 0.114 0.000 2.013 183 L HA 0.069 4.409 4.340 -0.000 0.000 0.212 183 L C -0.841 176.061 176.870 0.054 0.000 1.073 183 L CA 1.973 56.855 54.840 0.069 0.000 0.753 183 L CB -1.304 40.766 42.059 0.019 0.000 0.890 183 L HN 0.123 nan 8.230 nan 0.000 0.432 184 P HA -0.186 nan 4.420 nan 0.000 0.215 184 P C 1.493 178.817 177.300 0.039 0.000 1.153 184 P CA 1.369 64.495 63.100 0.044 0.000 0.853 184 P CB -0.092 31.631 31.700 0.039 0.000 0.788 185 R N 0.061 120.591 120.500 0.051 0.000 2.092 185 R HA -0.010 4.330 4.340 -0.000 0.000 0.231 185 R C 2.183 178.508 176.300 0.040 0.000 1.119 185 R CA 1.332 57.459 56.100 0.045 0.000 0.970 185 R CB -1.642 28.691 30.300 0.055 0.000 0.864 185 R HN 0.138 nan 8.270 nan 0.000 0.440 186 L N -0.082 121.171 121.223 0.051 0.000 2.083 186 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 186 L C 2.205 179.093 176.870 0.030 0.000 1.083 186 L CA 1.145 56.013 54.840 0.048 0.000 0.752 186 L CB -0.436 41.662 42.059 0.066 0.000 0.899 186 L HN 0.188 nan 8.230 nan 0.000 0.433 187 L N -0.585 120.652 121.223 0.025 0.000 2.156 187 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 187 L C 2.588 179.462 176.870 0.008 0.000 1.095 187 L CA 0.769 55.617 54.840 0.014 0.000 0.770 187 L CB -0.368 41.700 42.059 0.014 0.000 0.914 187 L HN 0.233 nan 8.230 nan 0.000 0.439 188 E N 0.995 121.202 120.200 0.012 0.000 2.047 188 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 188 E C 2.176 178.773 176.600 -0.005 0.000 0.987 188 E CA 1.330 57.733 56.400 0.005 0.000 0.799 188 E CB -0.257 29.450 29.700 0.012 0.000 0.752 188 E HN 0.353 nan 8.360 nan 0.000 0.449 189 L N 0.025 121.247 121.223 -0.003 0.000 2.131 189 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 189 L C 1.893 178.753 176.870 -0.017 0.000 1.092 189 L CA 1.318 56.150 54.840 -0.013 0.000 0.759 189 L CB -0.139 41.917 42.059 -0.006 0.000 0.903 189 L HN 0.041 nan 8.230 nan 0.000 0.435 190 S N -0.779 114.913 115.700 -0.012 0.000 2.577 190 S HA 0.044 4.514 4.470 -0.000 0.000 0.219 190 S C 1.719 176.297 174.600 -0.037 0.000 0.962 190 S CA -0.275 57.911 58.200 -0.022 0.000 0.921 190 S CB -0.028 63.164 63.200 -0.014 0.000 0.789 190 S HN 0.439 nan 8.310 nan 0.000 0.497 191 R N 2.032 122.514 120.500 -0.031 0.000 2.115 191 R HA 0.071 4.410 4.340 -0.000 0.000 0.230 191 R C 0.634 176.904 176.300 -0.050 0.000 1.111 191 R CA 1.240 57.320 56.100 -0.034 0.000 0.976 191 R CB -0.523 29.763 30.300 -0.023 0.000 0.870 191 R HN 0.171 nan 8.270 nan 0.000 0.445 192 N N 1.389 120.057 118.700 -0.053 0.000 2.434 192 N HA 0.088 4.828 4.740 -0.000 0.000 0.196 192 N C -0.048 175.404 175.510 -0.096 0.000 1.183 192 N CA 0.636 53.647 53.050 -0.066 0.000 0.849 192 N CB 0.519 38.973 38.487 -0.054 0.000 0.992 192 N HN 0.339 nan 8.380 nan 0.000 0.460 193 A N 0.661 123.415 122.820 -0.110 0.000 2.386 193 A HA 0.183 4.503 4.320 -0.000 0.000 0.248 193 A C 1.324 178.773 177.584 -0.224 0.000 1.082 193 A CA -0.349 51.584 52.037 -0.174 0.000 0.789 193 A CB 0.698 19.606 19.000 -0.154 0.000 1.025 193 A HN 0.200 nan 8.150 nan 0.000 0.490 194 R N -0.017 120.258 120.500 -0.375 0.000 2.081 194 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 194 R C 0.873 177.012 176.300 -0.268 0.000 1.131 194 R CA 1.441 57.318 56.100 -0.372 0.000 0.960 194 R CB 0.019 29.957 30.300 -0.603 0.000 0.856 194 R HN 0.699 nan 8.270 nan 0.000 0.436 195 R N 0.446 120.774 120.500 -0.288 0.000 2.535 195 R HA 0.359 4.699 4.340 -0.000 0.000 0.274 195 R C -1.686 174.537 176.300 -0.128 0.000 1.090 195 R CA -0.454 55.575 56.100 -0.118 0.000 0.930 195 R CB 1.389 31.708 30.300 0.032 0.000 1.223 195 R HN -0.045 nan 8.270 nan 0.000 0.441 196 I N 2.687 123.194 120.570 -0.105 0.000 2.433 196 I HA 0.352 4.522 4.170 -0.000 0.000 0.292 196 I C -0.391 175.668 176.117 -0.097 0.000 1.001 196 I CA -0.725 60.509 61.300 -0.111 0.000 1.119 196 I CB 2.398 40.366 38.000 -0.053 0.000 1.289 196 I HN 0.466 nan 8.210 nan 0.000 0.438 197 T N 6.597 121.051 114.554 -0.167 0.000 2.792 197 T HA 0.446 4.796 4.350 -0.000 0.000 0.280 197 T C -0.548 174.153 174.700 0.002 0.000 0.990 197 T CA -0.433 61.619 62.100 -0.081 0.000 0.960 197 T CB 1.584 70.358 68.868 -0.157 0.000 0.939 197 T HN 0.196 nan 8.240 nan 0.000 0.439 198 L N 5.150 126.393 121.223 0.034 0.000 2.305 198 L HA 0.659 4.999 4.340 -0.000 0.000 0.281 198 L C -0.873 176.028 176.870 0.052 0.000 1.085 198 L CA -0.048 54.818 54.840 0.044 0.000 0.813 198 L CB 0.740 42.806 42.059 0.013 0.000 1.157 198 L HN 0.463 nan 8.230 nan 0.000 0.436 199 V N 3.828 123.777 119.914 0.058 0.000 2.709 199 V HA 1.014 5.133 4.120 -0.000 0.000 0.308 199 V C 0.200 176.368 176.094 0.124 0.000 1.062 199 V CA -0.115 62.182 62.300 -0.005 0.000 0.901 199 V CB 1.000 32.631 31.823 -0.319 0.000 1.003 199 V HN 1.091 nan 8.190 nan 0.000 0.425 200 G N 4.738 113.635 108.800 0.162 0.000 2.340 200 G HA2 0.168 4.127 3.960 -0.000 0.000 0.527 200 G HA3 0.168 4.127 3.960 -0.000 0.000 0.527 200 G C -2.858 172.154 174.900 0.187 0.000 1.381 200 G CA -0.185 45.089 45.100 0.290 0.000 1.001 200 G HN 0.465 nan 8.290 nan 0.000 0.626 201 P HA 0.055 nan 4.420 nan 0.000 0.220 201 P C 1.666 178.995 177.300 0.049 0.000 1.148 201 P CA 1.800 64.872 63.100 -0.046 0.000 0.803 201 P CB 0.085 31.518 31.700 -0.445 0.000 0.782 202 G N -1.240 107.606 108.800 0.077 0.000 3.314 202 G HA2 0.006 3.966 3.960 -0.000 0.000 0.238 202 G HA3 0.006 3.966 3.960 -0.000 0.000 0.238 202 G C 0.085 175.019 174.900 0.056 0.000 1.184 202 G CA 0.038 45.181 45.100 0.071 0.000 0.806 202 G HN 0.153 nan 8.290 nan 0.000 0.536 203 T N 3.354 117.947 114.554 0.064 0.000 2.737 203 T HA 0.335 4.685 4.350 -0.000 0.000 0.296 203 T C -2.468 172.232 174.700 -0.000 0.000 0.922 203 T CA -0.910 61.207 62.100 0.030 0.000 1.079 203 T CB 1.666 70.563 68.868 0.049 0.000 0.892 203 T HN -0.024 nan 8.240 nan 0.000 0.514 204 P HA 0.160 nan 4.420 nan 0.000 0.271 204 P C -0.286 176.922 177.300 -0.153 0.000 1.226 204 P CA -0.254 62.788 63.100 -0.097 0.000 0.765 204 P CB 0.333 31.911 31.700 -0.204 0.000 0.835 205 L N 2.531 123.702 121.223 -0.086 0.000 2.583 205 L HA 0.390 4.729 4.340 -0.000 0.000 0.239 205 L C 0.569 177.361 176.870 -0.130 0.000 1.347 205 L CA -0.203 54.588 54.840 -0.081 0.000 1.246 205 L CB -0.514 41.537 42.059 -0.013 0.000 1.496 205 L HN 0.347 nan 8.230 nan 0.000 0.413 206 A N 1.221 123.812 122.820 -0.381 0.000 2.431 206 A HA 0.571 4.891 4.320 -0.000 0.000 0.318 206 A C -1.853 175.394 177.584 -0.562 0.000 1.330 206 A CA -1.262 50.419 52.037 -0.592 0.000 0.804 206 A CB 0.695 18.988 19.000 -1.178 0.000 1.135 206 A HN 0.192 nan 8.150 nan 0.000 0.483 207 P HA -0.158 nan 4.420 nan 0.000 0.221 207 P C 1.567 178.635 177.300 -0.387 0.000 1.145 207 P CA 0.929 63.722 63.100 -0.512 0.000 0.795 207 P CB 0.235 31.877 31.700 -0.096 0.000 0.775 208 V N -0.491 119.260 119.914 -0.272 0.000 2.568 208 V HA -0.224 3.896 4.120 -0.000 0.000 0.253 208 V C 1.965 178.018 176.094 -0.068 0.000 1.072 208 V CA 1.543 63.775 62.300 -0.113 0.000 1.084 208 V CB -1.014 30.771 31.823 -0.063 0.000 0.676 208 V HN 0.056 nan 8.190 nan 0.000 0.469 209 L N -1.127 119.926 121.223 -0.284 0.000 2.265 209 L HA -0.108 4.231 4.340 -0.000 0.000 0.215 209 L C 2.230 179.060 176.870 -0.066 0.000 1.117 209 L CA 1.105 55.822 54.840 -0.205 0.000 0.782 209 L CB -0.602 41.249 42.059 -0.347 0.000 0.914 209 L HN 0.317 nan 8.230 nan 0.000 0.441 210 F N 0.256 120.196 119.950 -0.017 0.000 2.451 210 F HA -0.113 4.414 4.527 0.000 0.000 0.299 210 F C 2.188 177.957 175.800 -0.052 0.000 1.101 210 F CA 0.501 58.483 58.000 -0.031 0.000 1.436 210 F CB -0.470 38.510 39.000 -0.034 0.000 1.074 210 F HN 0.136 nan 8.300 nan 0.000 0.553 211 E N -1.213 119.032 120.200 0.075 0.000 2.479 211 E HA -0.000 4.350 4.350 -0.000 0.000 0.193 211 E C 0.495 176.876 176.600 -0.364 0.000 1.049 211 E CA 0.398 56.721 56.400 -0.129 0.000 0.870 211 E CB -0.492 29.089 29.700 -0.197 0.000 0.944 211 E HN 0.485 nan 8.360 nan 0.000 0.492 212 H N -0.253 118.817 119.070 0.001 0.000 2.549 212 H HA 0.293 4.849 4.556 -0.000 0.000 0.253 212 H C 0.649 175.968 175.328 -0.015 0.000 1.170 212 H CA 0.257 56.293 56.048 -0.021 0.000 0.943 212 H CB 0.866 30.594 29.762 -0.057 0.000 1.849 212 H HN 0.247 nan 8.280 nan 0.000 0.603 213 G N 1.310 110.147 108.800 0.061 0.000 2.132 213 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.228 213 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.228 213 G C -0.162 174.768 174.900 0.050 0.000 1.000 213 G CA -0.102 45.022 45.100 0.040 0.000 0.693 213 G HN 0.286 nan 8.290 nan 0.000 0.515 214 L N -1.190 120.093 121.223 0.100 0.000 2.342 214 L HA 0.669 5.009 4.340 -0.000 0.000 0.271 214 L C 0.880 177.896 176.870 0.243 0.000 1.008 214 L CA -0.951 53.967 54.840 0.130 0.000 0.818 214 L CB 2.059 44.185 42.059 0.111 0.000 1.296 214 L HN 0.065 nan 8.230 nan 0.000 0.427 215 Q N 0.315 120.196 119.800 0.135 0.000 2.189 215 Q HA 0.284 4.624 4.340 -0.000 0.000 0.223 215 Q C -0.646 175.334 176.000 -0.034 0.000 0.828 215 Q CA 0.036 55.827 55.803 -0.019 0.000 0.967 215 Q CB 1.308 29.992 28.738 -0.090 0.000 1.139 215 Q HN 0.511 nan 8.270 nan 0.000 0.497 216 E N 0.104 120.420 120.200 0.193 0.000 2.375 216 E HA 0.436 4.786 4.350 -0.000 0.000 0.280 216 E C -1.685 175.050 176.600 0.225 0.000 0.972 216 E CA -0.504 56.023 56.400 0.210 0.000 0.782 216 E CB 1.246 30.982 29.700 0.059 0.000 1.229 216 E HN 0.046 nan 8.360 nan 0.000 0.439 217 L N 2.716 124.071 121.223 0.219 0.000 2.404 217 L HA 0.439 4.779 4.340 -0.000 0.000 0.272 217 L C -0.574 176.354 176.870 0.098 0.000 0.980 217 L CA -0.732 54.173 54.840 0.110 0.000 0.836 217 L CB 2.055 44.131 42.059 0.028 0.000 1.238 217 L HN 0.362 nan 8.230 nan 0.000 0.408 218 S N 1.936 117.684 115.700 0.081 0.000 2.577 218 S HA 0.764 5.234 4.470 -0.000 0.000 0.294 218 S C 0.067 174.724 174.600 0.095 0.000 1.161 218 S CA -0.214 58.035 58.200 0.083 0.000 1.143 218 S CB 0.623 63.865 63.200 0.071 0.000 0.991 218 S HN 0.794 nan 8.310 nan 0.000 0.475 219 G N 2.942 111.808 108.800 0.111 0.000 3.286 219 G HA2 0.776 4.736 3.960 -0.000 0.000 0.166 219 G HA3 0.776 4.736 3.960 -0.000 0.000 0.166 219 G C -1.282 173.771 174.900 0.255 0.000 1.155 219 G CA -0.586 44.609 45.100 0.160 0.000 0.871 219 G HN 0.609 nan 8.290 nan 0.000 0.637 223 K N 1.082 121.385 120.400 -0.161 0.000 2.355 223 K HA 0.249 4.569 4.320 -0.000 0.000 0.198 223 K C -0.105 176.492 176.600 -0.005 0.000 1.039 223 K CA -0.009 56.243 56.287 -0.059 0.000 1.075 223 K CB 0.880 33.357 32.500 -0.039 0.000 0.870 223 K HN 0.630 nan 8.250 nan 0.000 0.540 224 D N 0.915 121.322 120.400 0.011 0.000 2.378 224 D HA 0.148 4.788 4.640 -0.000 0.000 0.265 224 D C 0.126 176.464 176.300 0.065 0.000 1.229 224 D CA -0.201 53.822 54.000 0.038 0.000 0.914 224 D CB 0.536 41.364 40.800 0.046 0.000 1.140 224 D HN -0.185 nan 8.370 nan 0.000 0.516 225 N N 1.762 120.502 118.700 0.066 0.000 2.069 225 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 225 N C 1.753 177.363 175.510 0.167 0.000 1.031 225 N CA 1.568 54.688 53.050 0.117 0.000 0.852 225 N CB -0.156 38.372 38.487 0.068 0.000 1.018 225 N HN 0.518 nan 8.380 nan 0.000 0.423 226 A N 1.210 124.082 122.820 0.086 0.000 1.883 226 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 226 A C 2.283 179.948 177.584 0.134 0.000 1.186 226 A CA 1.796 53.883 52.037 0.083 0.000 0.624 226 A CB -0.633 18.388 19.000 0.035 0.000 0.822 226 A HN 0.310 nan 8.150 nan 0.000 0.444 227 R N -0.455 120.106 120.500 0.102 0.000 2.081 227 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 227 R C 2.322 178.681 176.300 0.098 0.000 1.131 227 R CA 1.547 57.700 56.100 0.089 0.000 0.960 227 R CB -0.495 29.846 30.300 0.069 0.000 0.856 227 R HN 0.433 nan 8.270 nan 0.000 0.436 228 A N 0.298 123.187 122.820 0.115 0.000 1.927 228 A HA -0.210 4.110 4.320 -0.000 0.000 0.220 228 A C 1.995 179.590 177.584 0.017 0.000 1.185 228 A CA 1.599 53.674 52.037 0.064 0.000 0.639 228 A CB -0.826 18.224 19.000 0.083 0.000 0.820 228 A HN 0.430 nan 8.150 nan 0.000 0.451 229 F N -0.266 119.684 119.950 0.000 0.000 2.206 229 F HA -0.066 4.460 4.527 -0.000 0.000 0.298 229 F C 2.581 178.383 175.800 0.004 0.000 1.090 229 F CA 1.501 59.502 58.000 0.002 0.000 1.323 229 F CB -0.230 38.773 39.000 0.005 0.000 1.028 229 F HN 0.126 nan 8.300 nan 0.000 0.492 230 R N 0.123 120.723 120.500 0.167 0.000 2.091 230 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 230 R C 2.223 178.547 176.300 0.040 0.000 1.136 230 R CA 1.792 57.946 56.100 0.089 0.000 0.959 230 R CB -0.818 29.527 30.300 0.076 0.000 0.856 230 R HN 0.309 nan 8.270 nan 0.000 0.437 231 I N 0.379 120.960 120.570 0.019 0.000 2.226 231 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 231 I C 2.272 178.374 176.117 -0.025 0.000 1.100 231 I CA 1.202 62.497 61.300 -0.008 0.000 1.374 231 I CB -0.170 37.811 38.000 -0.030 0.000 1.057 231 I HN -0.026 nan 8.210 nan 0.000 0.413 232 V N 0.752 120.627 119.914 -0.066 0.000 2.407 232 V HA -0.111 4.009 4.120 -0.000 0.000 0.245 232 V C 2.203 178.271 176.094 -0.043 0.000 1.041 232 V CA 1.525 63.777 62.300 -0.081 0.000 1.040 232 V CB -0.827 30.878 31.823 -0.197 0.000 0.671 232 V HN 0.470 nan 8.190 nan 0.000 0.455 233 A N -0.281 122.530 122.820 -0.016 0.000 2.215 233 A HA 0.376 4.696 4.320 -0.000 0.000 0.208 233 A C 1.927 179.523 177.584 0.021 0.000 1.296 233 A CA 1.099 53.150 52.037 0.022 0.000 0.918 233 A CB -1.185 17.862 19.000 0.078 0.000 0.806 233 A HN 1.068 nan 8.150 nan 0.000 0.490 234 G N -1.470 107.335 108.800 0.010 0.000 2.336 234 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.233 234 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.233 234 G C 1.010 175.919 174.900 0.015 0.000 1.053 234 G CA 0.239 45.346 45.100 0.011 0.000 0.625 234 G HN 1.703 nan 8.290 nan 0.000 0.511 235 A N 0.594 123.427 122.820 0.022 0.000 2.543 235 A HA 0.608 4.927 4.320 -0.000 0.000 0.258 235 A C 0.469 178.067 177.584 0.024 0.000 1.391 235 A CA 1.311 53.362 52.037 0.024 0.000 1.066 235 A CB -0.262 18.756 19.000 0.030 0.000 0.972 235 A HN 0.558 nan 8.150 nan 0.000 0.560 236 E N -0.302 119.909 120.200 0.019 0.000 2.499 236 E HA 0.324 4.674 4.350 -0.000 0.000 0.327 236 E C -0.285 176.324 176.600 0.016 0.000 0.929 236 E CA -0.188 56.223 56.400 0.019 0.000 0.788 236 E CB 0.836 30.548 29.700 0.021 0.000 1.452 236 E HN 0.232 nan 8.360 nan 0.000 0.387 237 K N 1.930 122.340 120.400 0.017 0.000 2.081 237 K HA 0.394 4.713 4.320 -0.000 0.000 0.230 237 K C -0.572 176.040 176.600 0.021 0.000 1.199 237 K CA 0.182 56.479 56.287 0.017 0.000 1.130 237 K CB 0.222 32.732 32.500 0.017 0.000 1.386 237 K HN 0.179 nan 8.250 nan 0.000 0.280 238 V N 0.153 120.080 119.914 0.020 0.000 3.077 238 V HA 0.636 4.756 4.120 -0.000 0.000 0.299 238 V C -0.056 176.050 176.094 0.019 0.000 1.276 238 V CA -1.098 61.216 62.300 0.024 0.000 0.993 238 V CB 1.911 33.747 31.823 0.022 0.000 1.076 238 V HN 0.855 nan 8.190 nan 0.000 0.434 239 K N 1.923 122.345 120.400 0.036 0.000 2.295 239 K HA 0.468 4.788 4.320 -0.000 0.000 0.270 239 K C 0.597 177.161 176.600 -0.061 0.000 1.011 239 K CA 0.247 56.553 56.287 0.032 0.000 0.953 239 K CB 0.373 32.968 32.500 0.158 0.000 0.956 239 K HN 0.746 nan 8.250 nan 0.000 0.477 240 I N 1.033 121.448 120.570 -0.259 0.000 2.614 240 I HA -0.086 4.084 4.170 -0.000 0.000 0.258 240 I C 1.455 177.312 176.117 -0.434 0.000 1.189 240 I CA 1.035 62.088 61.300 -0.412 0.000 1.462 240 I CB -0.553 37.023 38.000 -0.707 0.000 1.092 240 I HN 0.712 nan 8.210 nan 0.000 0.442 241 Y N 0.362 120.468 120.300 -0.324 0.000 2.483 241 Y HA -0.170 4.379 4.550 -0.000 0.000 0.291 241 Y C 2.741 178.712 175.900 0.119 0.000 1.143 241 Y CA 1.135 59.116 58.100 -0.199 0.000 1.289 241 Y CB -1.138 37.233 38.460 -0.147 0.000 0.983 241 Y HN 0.358 nan 8.280 nan 0.000 0.556 242 S N -0.817 114.993 115.700 0.183 0.000 2.481 242 S HA 0.014 4.484 4.470 -0.000 0.000 0.231 242 S C 1.836 176.532 174.600 0.161 0.000 0.996 242 S CA 0.495 58.786 58.200 0.152 0.000 0.942 242 S CB -0.295 62.959 63.200 0.090 0.000 0.768 242 S HN 0.323 nan 8.310 nan 0.000 0.520 243 A N 0.543 123.492 122.820 0.215 0.000 2.345 243 A HA 0.706 5.026 4.320 -0.000 0.000 0.225 243 A C 1.027 178.705 177.584 0.158 0.000 1.243 243 A CA 0.215 52.361 52.037 0.181 0.000 0.875 243 A CB -0.363 18.731 19.000 0.157 0.000 0.929 243 A HN 0.785 nan 8.150 nan 0.000 0.502 244 G N -1.255 107.668 108.800 0.205 0.000 2.529 244 G HA2 0.463 4.423 3.960 -0.000 0.000 0.238 244 G HA3 0.463 4.423 3.960 -0.000 0.000 0.238 244 G C -1.495 173.367 174.900 -0.063 0.000 1.207 244 G CA -0.124 44.873 45.100 -0.171 0.000 0.928 244 G HN 0.311 nan 8.290 nan 0.000 0.495 245 Q N 0.234 119.822 119.800 -0.354 0.000 2.305 245 Q HA 0.499 4.839 4.340 -0.000 0.000 0.271 245 Q C -0.976 175.010 176.000 -0.023 0.000 1.046 245 Q CA -0.678 55.084 55.803 -0.068 0.000 0.798 245 Q CB 1.803 30.490 28.738 -0.085 0.000 1.286 245 Q HN 0.425 nan 8.270 nan 0.000 0.435 246 K N 1.578 122.109 120.400 0.219 0.000 2.448 246 K HA 0.275 4.595 4.320 -0.000 0.000 0.278 246 K C -0.396 176.256 176.600 0.086 0.000 1.009 246 K CA -0.068 56.359 56.287 0.233 0.000 0.995 246 K CB 0.718 33.337 32.500 0.199 0.000 0.917 246 K HN 0.456 nan 8.250 nan 0.000 0.481 247 V N -0.912 119.044 119.914 0.069 0.000 2.925 247 V HA 0.602 4.722 4.120 -0.000 0.000 0.311 247 V C -0.677 175.456 176.094 0.065 0.000 1.104 247 V CA -0.715 61.607 62.300 0.036 0.000 0.954 247 V CB 2.220 34.011 31.823 -0.053 0.000 1.022 247 V HN 0.677 nan 8.190 nan 0.000 0.427 248 T N 5.335 119.935 114.554 0.075 0.000 2.886 248 T HA 0.762 5.112 4.350 -0.000 0.000 0.292 248 T C -0.451 174.313 174.700 0.106 0.000 1.012 248 T CA -0.300 61.853 62.100 0.088 0.000 0.982 248 T CB 1.402 70.318 68.868 0.081 0.000 1.018 248 T HN 1.056 nan 8.240 nan 0.000 0.451 249 I N -1.132 119.524 120.570 0.144 0.000 2.740 249 I HA 0.870 5.040 4.170 -0.000 0.000 0.303 249 I C -0.612 175.646 176.117 0.236 0.000 1.044 249 I CA -1.053 60.363 61.300 0.193 0.000 1.064 249 I CB 2.018 40.167 38.000 0.248 0.000 1.249 249 I HN 0.178 nan 8.210 nan 0.000 0.433 250 K N 2.896 123.349 120.400 0.088 0.000 2.267 250 K HA 0.459 4.779 4.320 -0.000 0.000 0.246 250 K C -0.387 175.873 176.600 -0.566 0.000 0.954 250 K CA -0.920 55.279 56.287 -0.147 0.000 0.824 250 K CB 2.474 34.914 32.500 -0.100 0.000 1.167 250 K HN 0.810 nan 8.250 nan 0.000 0.431 251 K N 0.000 119.753 120.400 -1.079 0.000 2.780 251 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 251 K CA 0.000 55.589 56.287 -1.164 0.000 0.838 251 K CB 0.000 31.936 32.500 -0.939 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543