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 1b02_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTQFDKQYNS IIKDIINNGI SDEEFDVRTK WDSDGTPAHT LSVISKQMRF DATA SEQUENCE DNSEVPILTT KKVAWKTAIK ELLWIWQLKS NDVNDLNMMG VHIWDQWKQE DATA SEQUENCE DGTIGHAYGF QLGKKNRSLN GEKVDQVDYL LHQLKNNPSS RRHITMLWNP DATA SEQUENCE DELDAMALTP CVYETQWYVK HGKLHLEVRA RSNDMALGNP FNVFQYNVLQ DATA SEQUENCE RMIAQVTGYE LGEYIFNIGD CHVYTRHIDN LKIQMEREQF EAPELWINPE DATA SEQUENCE VKDFYDFTID DFKLINYKHG DKLLFEVAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 T N -1.595 113.020 114.554 0.100 0.000 2.916 2 T HA 0.561 4.914 4.350 0.005 0.000 0.292 2 T C 0.473 175.294 174.700 0.202 0.000 1.055 2 T CA -0.468 61.722 62.100 0.151 0.000 1.009 2 T CB 2.948 71.916 68.868 0.167 0.000 1.118 2 T HN 0.209 nan 8.240 nan 0.000 0.497 3 Q N -0.267 119.692 119.800 0.266 0.000 2.050 3 Q HA -0.002 4.341 4.340 0.005 0.000 0.202 3 Q C 1.587 177.900 176.000 0.522 0.000 0.980 3 Q CA 1.399 57.410 55.803 0.348 0.000 0.840 3 Q CB -0.254 28.752 28.738 0.448 0.000 0.898 3 Q HN 0.703 nan 8.270 nan 0.000 0.424 4 F N 2.037 122.235 119.950 0.414 0.000 2.102 4 F HA -0.215 4.315 4.527 0.005 0.000 0.298 4 F C 1.696 177.653 175.800 0.262 0.000 1.105 4 F CA 1.370 59.614 58.000 0.406 0.000 1.239 4 F CB -0.524 38.580 39.000 0.172 0.000 0.991 4 F HN 0.088 nan 8.300 nan 0.000 0.474 5 D N 0.362 120.892 120.400 0.218 0.000 2.104 5 D HA -0.241 4.402 4.640 0.005 0.000 0.194 5 D C 2.244 178.640 176.300 0.159 0.000 0.994 5 D CA 1.760 55.797 54.000 0.061 0.000 0.830 5 D CB -0.313 40.510 40.800 0.038 0.000 0.959 5 D HN 0.326 nan 8.370 nan 0.000 0.452 6 K N 0.816 121.321 120.400 0.174 0.000 2.026 6 K HA -0.169 4.154 4.320 0.005 0.000 0.208 6 K C 2.100 178.791 176.600 0.153 0.000 1.048 6 K CA 1.292 57.661 56.287 0.138 0.000 0.929 6 K CB 0.025 32.593 32.500 0.114 0.000 0.713 6 K HN 0.089 nan 8.250 nan 0.000 0.439 7 Q N -0.942 118.988 119.800 0.217 0.000 2.083 7 Q HA -0.180 4.163 4.340 0.005 0.000 0.198 7 Q C 2.009 178.148 176.000 0.231 0.000 0.969 7 Q CA 1.595 57.511 55.803 0.189 0.000 0.838 7 Q CB -0.232 28.613 28.738 0.179 0.000 0.900 7 Q HN 0.420 nan 8.270 nan 0.000 0.436 8 Y N 1.953 122.368 120.300 0.192 0.000 2.114 8 Y HA -0.258 4.295 4.550 0.005 0.000 0.284 8 Y C 1.688 177.611 175.900 0.038 0.000 1.143 8 Y CA 1.968 60.130 58.100 0.103 0.000 1.135 8 Y CB -0.295 38.089 38.460 -0.126 0.000 0.980 8 Y HN 0.129 nan 8.280 nan 0.000 0.499 9 N N -0.677 118.130 118.700 0.178 0.000 2.104 9 N HA -0.246 4.497 4.740 0.005 0.000 0.190 9 N C 2.057 177.564 175.510 -0.005 0.000 1.024 9 N CA 1.396 54.490 53.050 0.074 0.000 0.853 9 N CB -0.340 38.211 38.487 0.106 0.000 1.008 9 N HN 0.451 nan 8.380 nan 0.000 0.424 10 S N 1.258 116.968 115.700 0.018 0.000 2.368 10 S HA -0.088 4.385 4.470 0.005 0.000 0.225 10 S C 1.929 176.511 174.600 -0.030 0.000 1.030 10 S CA 0.707 58.908 58.200 0.002 0.000 0.999 10 S CB -0.430 62.780 63.200 0.018 0.000 0.844 10 S HN 0.245 nan 8.310 nan 0.000 0.459 11 I N 1.181 121.718 120.570 -0.055 0.000 2.226 11 I HA -0.126 4.047 4.170 0.005 0.000 0.245 11 I C 2.261 178.308 176.117 -0.117 0.000 1.100 11 I CA 0.945 62.198 61.300 -0.078 0.000 1.374 11 I CB -0.331 37.619 38.000 -0.082 0.000 1.057 11 I HN 0.328 nan 8.210 nan 0.000 0.413 12 I N 0.866 121.318 120.570 -0.196 0.000 2.226 12 I HA -0.282 3.891 4.170 0.005 0.000 0.245 12 I C 2.464 178.539 176.117 -0.071 0.000 1.100 12 I CA 1.602 62.795 61.300 -0.177 0.000 1.374 12 I CB -1.172 36.682 38.000 -0.242 0.000 1.057 12 I HN 0.250 nan 8.210 nan 0.000 0.413 13 K N 0.381 120.753 120.400 -0.048 0.000 2.063 13 K HA -0.251 4.072 4.320 0.005 0.000 0.208 13 K C 1.858 178.451 176.600 -0.012 0.000 1.048 13 K CA 1.927 58.205 56.287 -0.014 0.000 0.928 13 K CB -0.161 32.336 32.500 -0.005 0.000 0.713 13 K HN 0.203 nan 8.250 nan 0.000 0.442 14 D N 0.804 121.191 120.400 -0.021 0.000 2.097 14 D HA -0.142 4.501 4.640 0.005 0.000 0.195 14 D C 1.739 178.033 176.300 -0.010 0.000 0.989 14 D CA 1.178 55.169 54.000 -0.014 0.000 0.827 14 D CB -0.037 40.752 40.800 -0.018 0.000 0.966 14 D HN 0.153 nan 8.370 nan 0.000 0.456 15 I N 0.103 120.663 120.570 -0.018 0.000 2.286 15 I HA -0.212 3.961 4.170 0.005 0.000 0.248 15 I C 2.316 178.438 176.117 0.009 0.000 1.115 15 I CA 0.707 62.003 61.300 -0.007 0.000 1.392 15 I CB -0.198 37.791 38.000 -0.017 0.000 1.065 15 I HN 0.089 nan 8.210 nan 0.000 0.418 16 I N 0.845 121.421 120.570 0.010 0.000 2.546 16 I HA -0.200 3.973 4.170 0.005 0.000 0.255 16 I C 1.742 177.872 176.117 0.022 0.000 1.163 16 I CA 1.025 62.340 61.300 0.025 0.000 1.457 16 I CB -0.232 37.787 38.000 0.030 0.000 1.092 16 I HN 0.304 nan 8.210 nan 0.000 0.434 17 N N 0.187 118.895 118.700 0.014 0.000 2.414 17 N HA 0.031 4.774 4.740 0.005 0.000 0.177 17 N C 0.765 176.282 175.510 0.011 0.000 1.062 17 N CA 0.640 53.698 53.050 0.013 0.000 0.890 17 N CB 0.090 38.583 38.487 0.009 0.000 1.070 17 N HN 0.279 nan 8.380 nan 0.000 0.454 18 N N -0.245 118.460 118.700 0.009 0.000 2.143 18 N HA 0.129 4.872 4.740 0.005 0.000 0.229 18 N C 0.543 176.059 175.510 0.010 0.000 1.294 18 N CA -0.061 52.993 53.050 0.008 0.000 0.883 18 N CB 1.342 39.831 38.487 0.004 0.000 1.148 18 N HN 0.008 nan 8.380 nan 0.000 0.511 19 G N 0.899 109.707 108.800 0.013 0.000 2.594 19 G HA2 0.406 4.369 3.960 0.005 0.000 0.243 19 G HA3 0.406 4.369 3.960 0.005 0.000 0.243 19 G C -0.210 174.704 174.900 0.023 0.000 1.229 19 G CA -0.074 45.036 45.100 0.017 0.000 0.843 19 G HN 0.049 nan 8.290 nan 0.000 0.578 20 I N 0.390 120.976 120.570 0.025 0.000 2.377 20 I HA 0.284 4.457 4.170 0.005 0.000 0.293 20 I C 0.700 176.846 176.117 0.047 0.000 0.987 20 I CA -0.071 61.250 61.300 0.036 0.000 1.185 20 I CB 1.897 39.917 38.000 0.034 0.000 1.341 20 I HN 0.429 nan 8.210 nan 0.000 0.455 21 S N 3.382 119.116 115.700 0.058 0.000 2.610 21 S HA 0.311 4.784 4.470 0.005 0.000 0.273 21 S C 0.144 174.820 174.600 0.128 0.000 1.274 21 S CA -0.527 57.713 58.200 0.066 0.000 1.023 21 S CB 0.602 63.822 63.200 0.033 0.000 0.962 21 S HN 0.673 nan 8.310 nan 0.000 0.523 22 D N 1.535 122.032 120.400 0.161 0.000 2.538 22 D HA 0.164 4.807 4.640 0.005 0.000 0.231 22 D C 0.699 177.134 176.300 0.225 0.000 1.229 22 D CA -0.250 53.963 54.000 0.354 0.000 0.828 22 D CB -0.095 40.885 40.800 0.299 0.000 1.035 22 D HN 0.614 nan 8.370 nan 0.000 0.495 23 E N 0.990 121.102 120.200 -0.146 0.000 2.209 23 E HA -0.155 4.197 4.350 0.005 0.000 0.196 23 E C 1.136 177.478 176.600 -0.430 0.000 0.993 23 E CA 1.059 57.070 56.400 -0.648 0.000 0.819 23 E CB 0.098 29.559 29.700 -0.398 0.000 0.745 23 E HN 0.413 nan 8.360 nan 0.000 0.477 24 E N -1.077 118.906 120.200 -0.361 0.000 2.502 24 E HA 0.024 4.377 4.350 0.005 0.000 0.194 24 E C -0.523 175.700 176.600 -0.628 0.000 1.062 24 E CA -0.104 55.981 56.400 -0.526 0.000 0.867 24 E CB 0.261 29.540 29.700 -0.703 0.000 0.888 24 E HN 0.124 nan 8.360 nan 0.000 0.510 25 F N -0.068 119.909 119.950 0.045 0.000 2.575 25 F HA 0.237 4.767 4.527 0.005 0.000 0.330 25 F C 0.393 176.277 175.800 0.140 0.000 1.056 25 F CA -1.481 56.565 58.000 0.077 0.000 0.964 25 F CB 0.866 39.899 39.000 0.055 0.000 1.258 25 F HN -0.315 nan 8.300 nan 0.000 0.484 26 D N 2.017 122.589 120.400 0.285 0.000 2.508 26 D HA 0.256 4.899 4.640 0.005 0.000 0.224 26 D C -0.334 176.037 176.300 0.119 0.000 1.171 26 D CA -0.096 54.006 54.000 0.169 0.000 1.006 26 D CB -0.076 40.792 40.800 0.114 0.000 1.073 26 D HN 0.369 nan 8.370 nan 0.000 0.513 27 V N 1.738 121.702 119.914 0.084 0.000 3.096 27 V HA 0.210 4.332 4.120 0.005 0.000 0.306 27 V C 1.695 177.759 176.094 -0.049 0.000 1.088 27 V CA -0.424 61.865 62.300 -0.019 0.000 1.129 27 V CB 1.447 33.184 31.823 -0.144 0.000 1.014 27 V HN 0.442 nan 8.190 nan 0.000 0.486 28 R N 1.070 121.544 120.500 -0.043 0.000 2.119 28 R HA 0.008 4.351 4.340 0.005 0.000 0.222 28 R C 0.976 177.254 176.300 -0.036 0.000 1.088 28 R CA 1.104 57.192 56.100 -0.020 0.000 0.984 28 R CB -0.293 30.011 30.300 0.007 0.000 0.884 28 R HN 0.997 nan 8.270 nan 0.000 0.447 29 T N 0.282 114.789 114.554 -0.079 0.000 2.897 29 T HA 0.316 4.668 4.350 0.005 0.000 0.294 29 T C -0.440 174.118 174.700 -0.237 0.000 1.004 29 T CA -0.626 61.401 62.100 -0.122 0.000 1.106 29 T CB 1.658 70.459 68.868 -0.111 0.000 0.949 29 T HN 0.051 nan 8.240 nan 0.000 0.520 30 K N 1.948 122.217 120.400 -0.218 0.000 2.371 30 K HA 0.270 4.593 4.320 0.005 0.000 0.251 30 K C -0.885 175.587 176.600 -0.212 0.000 0.934 30 K CA -0.747 55.418 56.287 -0.204 0.000 0.798 30 K CB 2.055 34.515 32.500 -0.066 0.000 1.204 30 K HN 0.672 nan 8.250 nan 0.000 0.427 31 W N 1.920 123.195 121.300 -0.042 0.000 2.181 31 W HA -0.053 4.610 4.660 0.005 0.000 0.335 31 W C 1.461 177.949 176.519 -0.051 0.000 1.310 31 W CA 0.030 57.344 57.345 -0.050 0.000 1.226 31 W CB 0.373 29.818 29.460 -0.024 0.000 1.155 31 W HN 0.753 nan 8.180 nan 0.000 0.565 32 D N 0.944 121.492 120.400 0.246 0.000 2.116 32 D HA -0.216 4.427 4.640 0.005 0.000 0.193 32 D C 2.011 178.354 176.300 0.071 0.000 0.998 32 D CA 2.258 56.312 54.000 0.090 0.000 0.836 32 D CB -0.060 40.778 40.800 0.065 0.000 0.951 32 D HN 0.301 nan 8.370 nan 0.000 0.449 33 S N 0.567 116.324 115.700 0.095 0.000 2.354 33 S HA -0.158 4.315 4.470 0.005 0.000 0.200 33 S C 1.638 176.268 174.600 0.051 0.000 1.055 33 S CA 1.197 59.423 58.200 0.044 0.000 1.077 33 S CB -1.089 62.117 63.200 0.009 0.000 0.992 33 S HN 0.348 nan 8.310 nan 0.000 0.423 34 D N 1.000 121.438 120.400 0.062 0.000 2.350 34 D HA 0.219 4.862 4.640 0.005 0.000 0.216 34 D C 1.409 177.761 176.300 0.086 0.000 0.968 34 D CA 0.771 54.808 54.000 0.062 0.000 0.894 34 D CB -0.992 39.839 40.800 0.053 0.000 0.909 34 D HN 0.799 nan 8.370 nan 0.000 0.520 35 G N 0.096 108.968 108.800 0.121 0.000 2.153 35 G HA2 -0.287 3.676 3.960 0.005 0.000 0.252 35 G HA3 -0.287 3.676 3.960 0.005 0.000 0.252 35 G C 0.451 175.415 174.900 0.107 0.000 0.994 35 G CA 0.714 45.869 45.100 0.092 0.000 0.698 35 G HN 0.791 nan 8.290 nan 0.000 0.521 36 T N -1.375 113.291 114.554 0.186 0.000 2.899 36 T HA 0.604 4.957 4.350 0.005 0.000 0.284 36 T C -2.318 172.484 174.700 0.170 0.000 1.004 36 T CA -1.694 60.521 62.100 0.193 0.000 1.043 36 T CB 1.980 70.993 68.868 0.241 0.000 1.013 36 T HN 0.024 nan 8.240 nan 0.000 0.518 37 P HA 0.263 nan 4.420 nan 0.000 0.261 37 P C -0.843 176.321 177.300 -0.227 0.000 1.183 37 P CA -0.026 63.013 63.100 -0.101 0.000 0.761 37 P CB 0.021 31.701 31.700 -0.033 0.000 0.785 38 A N 4.579 127.044 122.820 -0.592 0.000 2.294 38 A HA 0.350 4.673 4.320 0.005 0.000 0.316 38 A C -0.113 177.211 177.584 -0.433 0.000 1.359 38 A CA -0.326 51.160 52.037 -0.919 0.000 0.956 38 A CB -0.208 17.867 19.000 -1.541 0.000 1.155 38 A HN 0.525 nan 8.150 nan 0.000 0.544 39 H N 1.030 120.145 119.070 0.075 0.000 2.544 39 H HA 0.694 5.253 4.556 0.005 0.000 0.342 39 H C 0.474 175.812 175.328 0.017 0.000 1.185 39 H CA 0.519 56.601 56.048 0.057 0.000 1.264 39 H CB 2.029 31.851 29.762 0.100 0.000 1.607 39 H HN 0.767 nan 8.280 nan 0.000 0.550 40 T N -1.190 113.382 114.554 0.030 0.000 2.838 40 T HA 0.595 4.948 4.350 0.005 0.000 0.292 40 T C -0.747 173.953 174.700 -0.000 0.000 1.113 40 T CA -1.019 61.016 62.100 -0.108 0.000 1.008 40 T CB 1.309 69.921 68.868 -0.426 0.000 1.259 40 T HN 0.297 nan 8.240 nan 0.000 0.520 41 L N 2.059 123.286 121.223 0.007 0.000 2.362 41 L HA 0.739 5.082 4.340 0.005 0.000 0.275 41 L C -0.138 176.749 176.870 0.028 0.000 0.998 41 L CA -0.718 54.141 54.840 0.031 0.000 0.820 41 L CB 2.013 44.099 42.059 0.045 0.000 1.270 41 L HN 1.142 nan 8.230 nan 0.000 0.415 42 S N 2.387 118.103 115.700 0.026 0.000 2.651 42 S HA 0.891 5.364 4.470 0.005 0.000 0.279 42 S C -0.777 173.834 174.600 0.019 0.000 1.148 42 S CA -0.688 57.532 58.200 0.035 0.000 0.837 42 S CB 2.300 65.529 63.200 0.048 0.000 1.138 42 S HN 0.449 nan 8.310 nan 0.000 0.478 43 V N -1.422 118.501 119.914 0.016 0.000 3.181 43 V HA 0.880 5.003 4.120 0.005 0.000 0.308 43 V C -0.698 175.399 176.094 0.004 0.000 1.214 43 V CA -1.135 61.168 62.300 0.004 0.000 1.053 43 V CB 1.106 32.927 31.823 -0.003 0.000 1.069 43 V HN 1.372 nan 8.190 nan 0.000 0.441 44 I N -1.542 119.025 120.570 -0.005 0.000 2.892 44 I HA 0.845 5.018 4.170 0.005 0.000 0.306 44 I C 0.230 176.339 176.117 -0.015 0.000 1.078 44 I CA -0.556 60.739 61.300 -0.009 0.000 1.032 44 I CB 2.007 39.996 38.000 -0.018 0.000 1.229 44 I HN 1.166 nan 8.210 nan 0.000 0.435 45 S N 2.442 118.131 115.700 -0.018 0.000 3.391 45 S HA -0.111 4.362 4.470 0.005 0.000 0.458 45 S C -0.624 173.963 174.600 -0.022 0.000 0.812 45 S CA 0.402 58.586 58.200 -0.026 0.000 1.366 45 S CB -0.956 62.224 63.200 -0.032 0.000 0.943 45 S HN 0.683 nan 8.310 nan 0.000 0.680 46 K N 2.669 123.061 120.400 -0.013 0.000 2.318 46 K HA 0.551 4.874 4.320 0.005 0.000 0.249 46 K C 0.003 176.602 176.600 -0.002 0.000 0.942 46 K CA -0.622 55.662 56.287 -0.004 0.000 0.808 46 K CB 1.805 34.312 32.500 0.013 0.000 1.189 46 K HN 0.736 nan 8.250 nan 0.000 0.428 47 Q N 2.309 122.100 119.800 -0.016 0.000 2.397 47 Q HA 0.549 4.892 4.340 0.005 0.000 0.275 47 Q C -1.332 174.635 176.000 -0.055 0.000 1.090 47 Q CA -0.556 55.227 55.803 -0.034 0.000 0.809 47 Q CB 1.946 30.639 28.738 -0.074 0.000 1.362 47 Q HN 0.547 nan 8.270 nan 0.000 0.431 48 M N 2.813 122.368 119.600 -0.075 0.000 2.326 48 M HA 0.542 5.025 4.480 0.005 0.000 0.306 48 M C -0.923 175.099 176.300 -0.463 0.000 1.054 48 M CA -0.494 54.659 55.300 -0.246 0.000 0.922 48 M CB 2.417 34.950 32.600 -0.112 0.000 1.632 48 M HN 0.463 nan 8.290 nan 0.000 0.436 49 R N 2.060 122.152 120.500 -0.679 0.000 2.670 49 R HA 0.781 5.124 4.340 0.005 0.000 0.289 49 R C -1.784 174.026 176.300 -0.817 0.000 0.965 49 R CA -0.436 55.330 56.100 -0.558 0.000 0.899 49 R CB 2.063 32.198 30.300 -0.275 0.000 1.173 49 R HN 0.487 nan 8.270 nan 0.000 0.456 50 F N 0.710 120.662 119.950 0.003 0.000 2.569 50 F HA 0.169 4.698 4.527 0.004 0.000 0.312 50 F C 0.621 176.474 175.800 0.089 0.000 1.109 50 F CA -1.031 57.010 58.000 0.068 0.000 0.919 50 F CB 1.760 40.841 39.000 0.135 0.000 1.211 50 F HN 0.558 nan 8.300 nan 0.000 0.446 51 D N -0.618 119.923 120.400 0.235 0.000 2.340 51 D HA 0.024 4.667 4.640 0.005 0.000 0.220 51 D C 0.178 176.563 176.300 0.142 0.000 1.039 51 D CA 0.242 54.335 54.000 0.155 0.000 0.866 51 D CB -0.344 40.516 40.800 0.101 0.000 0.913 51 D HN 0.754 nan 8.370 nan 0.000 0.523 52 N N -1.392 117.412 118.700 0.173 0.000 2.882 52 N HA -0.218 4.525 4.740 0.005 0.000 0.249 52 N C 0.401 175.946 175.510 0.059 0.000 1.079 52 N CA 0.711 53.815 53.050 0.089 0.000 0.800 52 N CB -1.246 37.269 38.487 0.046 0.000 1.124 52 N HN 0.326 nan 8.380 nan 0.000 0.557 53 S N -1.352 114.397 115.700 0.082 0.000 2.562 53 S HA 0.121 4.594 4.470 0.005 0.000 0.221 53 S C 0.402 175.039 174.600 0.062 0.000 0.975 53 S CA 0.282 58.520 58.200 0.064 0.000 0.918 53 S CB 0.474 63.716 63.200 0.070 0.000 0.772 53 S HN 0.357 nan 8.310 nan 0.000 0.531 54 E N -0.069 120.173 120.200 0.069 0.000 2.416 54 E HA 0.532 4.885 4.350 0.005 0.000 0.273 54 E C -1.706 174.899 176.600 0.009 0.000 0.935 54 E CA -1.052 55.383 56.400 0.058 0.000 0.784 54 E CB 2.336 32.096 29.700 0.100 0.000 1.301 54 E HN -0.039 nan 8.360 nan 0.000 0.454 55 V N 3.069 122.981 119.914 -0.003 0.000 2.406 55 V HA 0.221 4.344 4.120 0.005 0.000 0.272 55 V C -2.096 173.975 176.094 -0.038 0.000 1.043 55 V CA -1.581 60.692 62.300 -0.044 0.000 0.915 55 V CB 0.870 32.685 31.823 -0.013 0.000 0.988 55 V HN 0.501 nan 8.190 nan 0.000 0.466 56 P HA 0.314 nan 4.420 nan 0.000 0.266 56 P C -0.664 176.721 177.300 0.142 0.000 1.419 56 P CA 0.361 63.296 63.100 -0.276 0.000 1.112 56 P CB 0.611 31.722 31.700 -0.982 0.000 1.438 57 I N 2.884 123.630 120.570 0.293 0.000 2.752 57 I HA 0.265 4.438 4.170 0.005 0.000 0.295 57 I C -0.961 175.221 176.117 0.108 0.000 1.219 57 I CA -1.378 60.032 61.300 0.182 0.000 1.030 57 I CB 2.021 39.839 38.000 -0.305 0.000 1.259 57 I HN 0.001 nan 8.210 nan 0.000 0.423 58 L N 5.432 126.598 121.223 -0.096 0.000 2.426 58 L HA 0.295 4.638 4.340 0.005 0.000 0.271 58 L C 1.062 177.987 176.870 0.092 0.000 1.169 58 L CA 0.146 54.854 54.840 -0.219 0.000 0.836 58 L CB 1.176 42.952 42.059 -0.471 0.000 1.112 58 L HN 0.814 nan 8.230 nan 0.000 0.465 59 T N -4.870 109.760 114.554 0.126 0.000 3.003 59 T HA -0.027 4.326 4.350 0.005 0.000 0.261 59 T C 1.279 176.123 174.700 0.240 0.000 1.003 59 T CA 0.325 62.610 62.100 0.309 0.000 0.917 59 T CB -0.005 69.091 68.868 0.380 0.000 1.084 59 T HN 0.687 nan 8.240 nan 0.000 0.522 60 T N 0.137 114.745 114.554 0.089 0.000 3.118 60 T HA 0.221 4.574 4.350 0.005 0.000 0.260 60 T C 0.450 175.217 174.700 0.111 0.000 1.139 60 T CA 0.067 62.208 62.100 0.069 0.000 1.085 60 T CB -0.339 68.542 68.868 0.022 0.000 0.934 60 T HN 0.791 nan 8.240 nan 0.000 0.518 61 K N -0.118 120.357 120.400 0.125 0.000 2.579 61 K HA 0.387 4.710 4.320 0.005 0.000 0.284 61 K C -1.709 174.954 176.600 0.105 0.000 0.990 61 K CA -1.119 55.246 56.287 0.130 0.000 0.880 61 K CB 1.462 34.033 32.500 0.119 0.000 1.488 61 K HN -0.111 nan 8.250 nan 0.000 0.425 62 K N 2.257 122.690 120.400 0.056 0.000 2.349 62 K HA 0.196 4.519 4.320 0.005 0.000 0.289 62 K C -1.047 175.538 176.600 -0.025 0.000 1.064 62 K CA -0.500 55.673 56.287 -0.190 0.000 0.947 62 K CB 0.917 33.341 32.500 -0.127 0.000 1.007 62 K HN 0.414 nan 8.250 nan 0.000 0.478 63 V N 3.793 123.731 119.914 0.039 0.000 2.394 63 V HA 0.232 4.355 4.120 0.005 0.000 0.282 63 V C 0.368 176.516 176.094 0.089 0.000 1.031 63 V CA -0.796 61.562 62.300 0.096 0.000 0.881 63 V CB 1.259 33.088 31.823 0.010 0.000 0.982 63 V HN 0.886 nan 8.190 nan 0.000 0.451 64 A N 6.729 129.603 122.820 0.090 0.000 3.048 64 A HA 0.080 4.403 4.320 0.005 0.000 0.264 64 A C 1.283 178.691 177.584 -0.294 0.000 1.796 64 A CA -0.351 51.659 52.037 -0.045 0.000 1.445 64 A CB -0.668 18.412 19.000 0.133 0.000 1.074 64 A HN 1.085 nan 8.150 nan 0.000 0.621 65 W N 1.022 122.113 121.300 -0.349 0.000 2.350 65 W HA -0.184 4.479 4.660 0.006 0.000 0.289 65 W C 0.923 177.310 176.519 -0.219 0.000 1.215 65 W CA 1.304 58.356 57.345 -0.488 0.000 1.236 65 W CB -0.554 28.457 29.460 -0.748 0.000 1.130 65 W HN 0.449 nan 8.180 nan 0.000 0.541 66 K N 0.590 120.366 120.400 -1.040 0.000 2.057 66 K HA -0.104 4.219 4.320 0.005 0.000 0.207 66 K C 2.117 178.498 176.600 -0.366 0.000 1.049 66 K CA 2.314 58.082 56.287 -0.865 0.000 0.931 66 K CB -0.591 31.313 32.500 -0.993 0.000 0.714 66 K HN 0.104 nan 8.250 nan 0.000 0.440 67 T N 1.203 115.571 114.554 -0.310 0.000 2.788 67 T HA -0.120 4.233 4.350 0.005 0.000 0.268 67 T C 1.966 176.584 174.700 -0.136 0.000 1.044 67 T CA 1.297 63.320 62.100 -0.128 0.000 1.139 67 T CB -0.185 68.706 68.868 0.038 0.000 0.867 67 T HN 0.300 nan 8.240 nan 0.000 0.454 68 A N 1.393 123.962 122.820 -0.419 0.000 1.883 68 A HA -0.048 4.274 4.320 0.005 0.000 0.217 68 A C 2.289 179.821 177.584 -0.087 0.000 1.186 68 A CA 1.333 53.139 52.037 -0.385 0.000 0.624 68 A CB -0.821 17.881 19.000 -0.497 0.000 0.822 68 A HN 0.525 nan 8.150 nan 0.000 0.444 69 I N -0.557 119.963 120.570 -0.084 0.000 2.286 69 I HA -0.256 3.917 4.170 0.005 0.000 0.248 69 I C 2.411 178.477 176.117 -0.086 0.000 1.115 69 I CA 1.370 62.572 61.300 -0.163 0.000 1.392 69 I CB -0.287 37.562 38.000 -0.251 0.000 1.065 69 I HN 0.306 nan 8.210 nan 0.000 0.418 70 K N 0.552 120.933 120.400 -0.032 0.000 2.057 70 K HA -0.245 4.078 4.320 0.005 0.000 0.207 70 K C 2.041 178.724 176.600 0.139 0.000 1.049 70 K CA 1.502 57.811 56.287 0.038 0.000 0.931 70 K CB -0.234 32.270 32.500 0.007 0.000 0.714 70 K HN 0.390 nan 8.250 nan 0.000 0.440 71 E N 1.213 121.520 120.200 0.178 0.000 2.077 71 E HA -0.204 4.149 4.350 0.005 0.000 0.193 71 E C 2.129 178.964 176.600 0.391 0.000 0.989 71 E CA 0.693 57.307 56.400 0.356 0.000 0.800 71 E CB 0.006 29.965 29.700 0.430 0.000 0.746 71 E HN 0.110 nan 8.360 nan 0.000 0.452 72 L N 1.047 122.399 121.223 0.215 0.000 2.012 72 L HA -0.193 4.150 4.340 0.005 0.000 0.210 72 L C 2.249 179.256 176.870 0.227 0.000 1.073 72 L CA 1.652 56.584 54.840 0.154 0.000 0.748 72 L CB -0.421 41.564 42.059 -0.123 0.000 0.891 72 L HN 0.219 nan 8.230 nan 0.000 0.431 73 L N -1.987 119.326 121.223 0.149 0.000 2.131 73 L HA -0.225 4.118 4.340 0.005 0.000 0.210 73 L C 2.361 179.384 176.870 0.255 0.000 1.092 73 L CA 1.401 56.336 54.840 0.158 0.000 0.759 73 L CB -0.777 41.346 42.059 0.107 0.000 0.903 73 L HN 0.554 nan 8.230 nan 0.000 0.435 74 W N 1.167 122.524 121.300 0.094 0.000 2.363 74 W HA -0.165 4.498 4.660 0.005 0.000 0.296 74 W C 2.075 178.650 176.519 0.093 0.000 1.212 74 W CA 1.425 58.814 57.345 0.074 0.000 1.260 74 W CB -0.117 29.365 29.460 0.036 0.000 1.131 74 W HN -0.002 nan 8.180 nan 0.000 0.530 75 I N -1.521 119.074 120.570 0.040 0.000 2.270 75 I HA -0.160 4.013 4.170 0.005 0.000 0.239 75 I C 1.976 178.076 176.117 -0.028 0.000 1.080 75 I CA 1.288 62.502 61.300 -0.143 0.000 1.383 75 I CB -0.846 37.221 38.000 0.111 0.000 1.097 75 I HN -0.094 nan 8.210 nan 0.000 0.420 76 W N 0.756 122.104 121.300 0.080 0.000 2.481 76 W HA -0.021 4.643 4.660 0.006 0.000 0.293 76 W C 2.719 179.396 176.519 0.263 0.000 1.201 76 W CA 0.780 58.230 57.345 0.175 0.000 1.328 76 W CB -0.207 29.390 29.460 0.229 0.000 1.112 76 W HN 0.105 nan 8.180 nan 0.000 0.546 77 Q N -0.057 119.972 119.800 0.382 0.000 2.107 77 Q HA -0.037 4.306 4.340 0.005 0.000 0.195 77 Q C 2.108 178.278 176.000 0.283 0.000 0.964 77 Q CA 0.933 56.888 55.803 0.254 0.000 0.833 77 Q CB -0.318 28.403 28.738 -0.029 0.000 0.910 77 Q HN 0.215 nan 8.270 nan 0.000 0.465 78 L N 0.559 121.890 121.223 0.181 0.000 2.156 78 L HA -0.027 4.316 4.340 0.005 0.000 0.208 78 L C 0.374 177.274 176.870 0.049 0.000 1.095 78 L CA 0.766 55.683 54.840 0.130 0.000 0.770 78 L CB -0.192 41.956 42.059 0.148 0.000 0.914 78 L HN 0.254 nan 8.230 nan 0.000 0.439 79 K N 1.078 121.467 120.400 -0.018 0.000 3.257 79 K HA -0.154 4.169 4.320 0.005 0.000 0.270 79 K C 0.047 176.543 176.600 -0.173 0.000 0.984 79 K CA 0.486 56.704 56.287 -0.115 0.000 0.739 79 K CB -1.626 30.847 32.500 -0.045 0.000 1.351 79 K HN 0.505 nan 8.250 nan 0.000 0.463 80 S N 0.234 115.748 115.700 -0.311 0.000 2.566 80 S HA 0.555 5.027 4.470 0.005 0.000 0.298 80 S C 0.452 174.779 174.600 -0.455 0.000 1.083 80 S CA -0.593 57.472 58.200 -0.226 0.000 0.978 80 S CB 1.467 64.663 63.200 -0.007 0.000 1.073 80 S HN 0.311 nan 8.310 nan 0.000 0.491 81 N N 0.437 119.065 118.700 -0.120 0.000 2.234 81 N HA 0.135 4.878 4.740 0.005 0.000 0.227 81 N C -0.931 174.722 175.510 0.238 0.000 1.151 81 N CA -0.306 52.702 53.050 -0.070 0.000 0.865 81 N CB 0.038 38.530 38.487 0.007 0.000 1.066 81 N HN 0.597 nan 8.380 nan 0.000 0.515 82 D N 0.982 121.593 120.400 0.351 0.000 2.365 82 D HA 0.126 4.769 4.640 0.005 0.000 0.237 82 D C 1.184 177.716 176.300 0.386 0.000 1.190 82 D CA -0.356 53.842 54.000 0.329 0.000 0.867 82 D CB 1.567 42.509 40.800 0.236 0.000 1.050 82 D HN -0.190 nan 8.370 nan 0.000 0.491 83 V N 4.350 124.403 119.914 0.231 0.000 2.568 83 V HA -0.228 3.895 4.120 0.005 0.000 0.253 83 V C 2.341 178.381 176.094 -0.090 0.000 1.072 83 V CA 1.187 63.480 62.300 -0.011 0.000 1.084 83 V CB -0.547 31.318 31.823 0.071 0.000 0.676 83 V HN 0.579 nan 8.190 nan 0.000 0.469 84 N N 0.675 119.385 118.700 0.017 0.000 2.120 84 N HA -0.183 4.560 4.740 0.005 0.000 0.188 84 N C 1.532 177.027 175.510 -0.026 0.000 1.024 84 N CA 1.752 54.802 53.050 0.000 0.000 0.852 84 N CB -0.253 38.262 38.487 0.046 0.000 1.003 84 N HN 0.441 nan 8.380 nan 0.000 0.424 85 D N 0.324 120.746 120.400 0.037 0.000 2.149 85 D HA -0.140 4.503 4.640 0.005 0.000 0.198 85 D C 1.899 178.143 176.300 -0.092 0.000 0.990 85 D CA 0.428 54.461 54.000 0.055 0.000 0.839 85 D CB -0.270 40.672 40.800 0.236 0.000 0.948 85 D HN 0.211 nan 8.370 nan 0.000 0.460 86 L N 1.000 122.017 121.223 -0.344 0.000 2.056 86 L HA -0.061 4.282 4.340 0.005 0.000 0.207 86 L C 1.527 178.181 176.870 -0.359 0.000 1.078 86 L CA 1.589 56.099 54.840 -0.550 0.000 0.749 86 L CB -0.710 40.710 42.059 -1.066 0.000 0.901 86 L HN 0.001 nan 8.230 nan 0.000 0.433 87 N N -1.264 117.237 118.700 -0.330 0.000 2.166 87 N HA -0.227 4.516 4.740 0.005 0.000 0.186 87 N C 1.888 177.279 175.510 -0.198 0.000 1.019 87 N CA 1.326 54.149 53.050 -0.379 0.000 0.856 87 N CB -0.195 38.146 38.487 -0.243 0.000 0.993 87 N HN 0.338 nan 8.380 nan 0.000 0.426 88 M N 0.268 119.800 119.600 -0.112 0.000 2.106 88 M HA -0.161 4.322 4.480 0.005 0.000 0.259 88 M C 1.707 177.982 176.300 -0.041 0.000 1.068 88 M CA 1.589 56.862 55.300 -0.045 0.000 1.100 88 M CB -0.041 32.552 32.600 -0.013 0.000 1.351 88 M HN 0.210 nan 8.290 nan 0.000 0.404 89 M N -1.182 118.378 119.600 -0.067 0.000 2.619 89 M HA 0.069 4.552 4.480 0.005 0.000 0.251 89 M C 0.973 177.243 176.300 -0.049 0.000 1.106 89 M CA 0.831 56.105 55.300 -0.043 0.000 1.086 89 M CB 0.125 32.701 32.600 -0.041 0.000 1.465 89 M HN 0.545 nan 8.290 nan 0.000 0.506 90 G N 0.796 109.549 108.800 -0.078 0.000 2.140 90 G HA2 -0.162 3.801 3.960 0.005 0.000 0.211 90 G HA3 -0.162 3.801 3.960 0.005 0.000 0.211 90 G C -0.289 174.588 174.900 -0.039 0.000 1.013 90 G CA -0.344 44.740 45.100 -0.027 0.000 0.705 90 G HN 0.302 nan 8.290 nan 0.000 0.508 91 V N 0.820 120.616 119.914 -0.197 0.000 2.495 91 V HA 0.618 4.741 4.120 0.005 0.000 0.298 91 V C 0.526 176.411 176.094 -0.347 0.000 1.031 91 V CA -0.812 61.407 62.300 -0.136 0.000 0.871 91 V CB 1.747 33.517 31.823 -0.089 0.000 0.988 91 V HN 0.380 nan 8.190 nan 0.000 0.432 92 H N 4.331 123.415 119.070 0.024 0.000 2.885 92 H HA 0.221 4.780 4.556 0.005 0.000 0.254 92 H C 1.563 176.928 175.328 0.061 0.000 1.185 92 H CA 0.168 56.234 56.048 0.031 0.000 1.029 92 H CB 0.881 30.650 29.762 0.011 0.000 1.743 92 H HN 0.767 nan 8.280 nan 0.000 0.632 93 I N -3.036 117.625 120.570 0.153 0.000 2.916 93 I HA -0.081 4.092 4.170 0.005 0.000 0.267 93 I C 1.205 177.384 176.117 0.103 0.000 1.263 93 I CA 1.178 62.533 61.300 0.092 0.000 1.471 93 I CB -0.151 37.868 38.000 0.033 0.000 1.089 93 I HN 0.028 nan 8.210 nan 0.000 0.468 94 W N 1.262 122.664 121.300 0.171 0.000 3.127 94 W HA 0.187 4.850 4.660 0.005 0.000 0.344 94 W C 1.572 178.261 176.519 0.284 0.000 1.151 94 W CA -0.331 57.197 57.345 0.304 0.000 1.765 94 W CB 0.257 29.748 29.460 0.052 0.000 1.085 94 W HN 0.022 nan 8.180 nan 0.000 0.596 95 D N 0.484 121.062 120.400 0.296 0.000 2.158 95 D HA -0.241 4.402 4.640 0.005 0.000 0.197 95 D C 2.128 178.451 176.300 0.038 0.000 0.995 95 D CA 1.456 55.556 54.000 0.166 0.000 0.846 95 D CB -0.332 40.552 40.800 0.141 0.000 0.941 95 D HN 0.322 nan 8.370 nan 0.000 0.456 96 Q N -0.814 118.867 119.800 -0.198 0.000 2.291 96 Q HA -0.146 4.197 4.340 0.005 0.000 0.206 96 Q C 1.374 176.988 176.000 -0.644 0.000 0.976 96 Q CA 0.795 56.217 55.803 -0.635 0.000 0.875 96 Q CB -0.224 27.726 28.738 -1.313 0.000 0.927 96 Q HN 0.583 nan 8.270 nan 0.000 0.450 97 W N 1.816 123.204 121.300 0.146 0.000 3.008 97 W HA 0.270 4.933 4.660 0.005 0.000 0.355 97 W C 0.378 177.016 176.519 0.198 0.000 1.095 97 W CA -0.931 56.528 57.345 0.189 0.000 1.738 97 W CB 0.348 29.983 29.460 0.291 0.000 1.091 97 W HN 0.016 nan 8.180 nan 0.000 0.574 98 K N 2.779 123.371 120.400 0.320 0.000 2.484 98 K HA -0.047 4.276 4.320 0.005 0.000 0.280 98 K C 0.507 177.205 176.600 0.162 0.000 1.013 98 K CA 0.716 57.143 56.287 0.233 0.000 1.029 98 K CB 0.791 33.389 32.500 0.162 0.000 0.902 98 K HN 0.050 nan 8.250 nan 0.000 0.481 99 Q N 2.139 122.027 119.800 0.146 0.000 2.222 99 Q HA 0.030 4.373 4.340 0.005 0.000 0.211 99 Q C 0.837 176.879 176.000 0.070 0.000 1.013 99 Q CA -0.590 55.271 55.803 0.098 0.000 0.993 99 Q CB 0.743 29.530 28.738 0.081 0.000 1.151 99 Q HN 0.690 nan 8.270 nan 0.000 0.544 100 E N 0.834 121.063 120.200 0.049 0.000 2.118 100 E HA -0.209 4.144 4.350 0.005 0.000 0.195 100 E C 0.853 177.477 176.600 0.041 0.000 0.992 100 E CA 1.568 57.991 56.400 0.038 0.000 0.804 100 E CB 0.037 29.752 29.700 0.025 0.000 0.741 100 E HN 0.585 nan 8.360 nan 0.000 0.458 101 D N -1.330 119.095 120.400 0.043 0.000 2.336 101 D HA 0.031 4.674 4.640 0.005 0.000 0.229 101 D C 1.211 177.548 176.300 0.062 0.000 1.061 101 D CA 0.784 54.812 54.000 0.046 0.000 0.875 101 D CB -0.031 40.793 40.800 0.041 0.000 0.904 101 D HN 0.224 nan 8.370 nan 0.000 0.525 102 G N -0.205 108.638 108.800 0.071 0.000 2.184 102 G HA2 -0.298 3.665 3.960 0.005 0.000 0.264 102 G HA3 -0.298 3.665 3.960 0.005 0.000 0.264 102 G C 0.555 175.524 174.900 0.115 0.000 0.975 102 G CA 0.893 46.045 45.100 0.086 0.000 0.642 102 G HN 0.854 nan 8.290 nan 0.000 0.536 103 T N -1.652 112.970 114.554 0.113 0.000 2.922 103 T HA 0.705 5.058 4.350 0.005 0.000 0.281 103 T C 1.363 176.148 174.700 0.141 0.000 1.005 103 T CA -0.285 61.895 62.100 0.133 0.000 0.982 103 T CB 1.554 70.479 68.868 0.096 0.000 1.158 103 T HN 1.036 nan 8.240 nan 0.000 0.566 104 I N -1.718 118.931 120.570 0.131 0.000 3.877 104 I HA 0.631 4.804 4.170 0.005 0.000 0.332 104 I C 0.919 177.081 176.117 0.075 0.000 1.525 104 I CA -0.579 60.805 61.300 0.141 0.000 1.146 104 I CB -0.702 37.355 38.000 0.095 0.000 1.137 104 I HN 1.149 nan 8.210 nan 0.000 0.424 105 G N 1.922 110.735 108.800 0.021 0.000 2.681 105 G HA2 -0.258 3.705 3.960 0.005 0.000 0.220 105 G HA3 -0.258 3.705 3.960 0.005 0.000 0.220 105 G C -0.532 174.300 174.900 -0.112 0.000 1.353 105 G CA -0.317 44.743 45.100 -0.066 0.000 0.872 105 G HN 0.510 nan 8.290 nan 0.000 0.557 106 H N 1.060 119.841 119.070 -0.481 0.000 3.319 106 H HA 0.601 5.160 4.556 0.005 0.000 0.213 106 H C 1.018 176.205 175.328 -0.234 0.000 1.782 106 H CA 0.774 56.313 56.048 -0.849 0.000 1.339 106 H CB -0.766 28.519 29.762 -0.795 0.000 1.651 106 H HN 0.963 nan 8.280 nan 0.000 0.622 107 A N -0.347 122.488 122.820 0.024 0.000 2.486 107 A HA 0.569 4.892 4.320 0.005 0.000 0.289 107 A C -0.427 177.226 177.584 0.115 0.000 1.176 107 A CA -0.754 51.324 52.037 0.069 0.000 0.757 107 A CB 1.284 20.350 19.000 0.110 0.000 1.337 107 A HN 0.322 nan 8.150 nan 0.000 0.423 108 Y N -0.979 119.266 120.300 -0.092 0.000 2.790 108 Y HA -0.437 4.116 4.550 0.005 0.000 0.466 108 Y C 2.344 178.093 175.900 -0.252 0.000 1.130 108 Y CA 2.315 60.303 58.100 -0.186 0.000 2.703 108 Y CB -1.548 36.713 38.460 -0.332 0.000 1.159 108 Y HN 1.152 nan 8.280 nan 0.000 0.625 109 G N -0.798 107.881 108.800 -0.202 0.000 2.545 109 G HA2 -0.348 3.615 3.960 0.005 0.000 0.222 109 G HA3 -0.348 3.615 3.960 0.005 0.000 0.222 109 G C 1.327 176.128 174.900 -0.166 0.000 1.126 109 G CA 1.452 46.378 45.100 -0.291 0.000 0.754 109 G HN 0.553 nan 8.290 nan 0.000 0.583 110 F N 1.000 120.816 119.950 -0.223 0.000 2.126 110 F HA -0.107 4.423 4.527 0.005 0.000 0.299 110 F C 2.864 178.557 175.800 -0.179 0.000 1.096 110 F CA 1.973 59.861 58.000 -0.185 0.000 1.255 110 F CB 0.046 38.950 39.000 -0.160 0.000 0.997 110 F HN 0.091 nan 8.300 nan 0.000 0.479 111 Q N 0.454 120.225 119.800 -0.048 0.000 2.049 111 Q HA -0.083 4.260 4.340 0.005 0.000 0.198 111 Q C 2.476 178.340 176.000 -0.227 0.000 0.971 111 Q CA 1.526 57.250 55.803 -0.132 0.000 0.833 111 Q CB -0.775 27.921 28.738 -0.069 0.000 0.896 111 Q HN 0.477 nan 8.270 nan 0.000 0.434 112 L N -0.363 120.712 121.223 -0.247 0.000 2.353 112 L HA -0.076 4.266 4.340 0.005 0.000 0.220 112 L C 1.965 178.713 176.870 -0.203 0.000 1.133 112 L CA 1.044 55.723 54.840 -0.269 0.000 0.798 112 L CB -0.487 41.334 42.059 -0.398 0.000 0.922 112 L HN 0.239 nan 8.230 nan 0.000 0.445 113 G N -0.684 107.970 108.800 -0.243 0.000 2.887 113 G HA2 -0.050 3.913 3.960 0.005 0.000 0.211 113 G HA3 -0.050 3.913 3.960 0.005 0.000 0.211 113 G C 0.661 175.392 174.900 -0.281 0.000 1.152 113 G CA -0.349 44.617 45.100 -0.223 0.000 0.769 113 G HN 0.122 nan 8.290 nan 0.000 0.541 114 K N 1.749 121.926 120.400 -0.372 0.000 2.447 114 K HA 0.106 4.429 4.320 0.005 0.000 0.281 114 K C 0.092 176.564 176.600 -0.214 0.000 1.031 114 K CA 0.150 56.221 56.287 -0.360 0.000 1.019 114 K CB 0.425 32.699 32.500 -0.377 0.000 0.918 114 K HN -0.039 nan 8.250 nan 0.000 0.476 115 K N 4.007 124.300 120.400 -0.178 0.000 2.150 115 K HA 0.038 4.361 4.320 0.005 0.000 0.261 115 K C -0.338 176.196 176.600 -0.111 0.000 1.127 115 K CA -0.160 56.055 56.287 -0.120 0.000 0.989 115 K CB 0.161 32.603 32.500 -0.098 0.000 1.475 115 K HN 0.579 nan 8.250 nan 0.000 0.391 116 N N 0.545 119.174 118.700 -0.118 0.000 2.197 116 N HA 0.049 4.792 4.740 0.005 0.000 0.228 116 N C -0.236 175.194 175.510 -0.134 0.000 1.212 116 N CA -0.459 52.522 53.050 -0.114 0.000 0.883 116 N CB 0.511 38.929 38.487 -0.116 0.000 1.107 116 N HN 0.029 nan 8.380 nan 0.000 0.519 117 R N 0.174 120.588 120.500 -0.143 0.000 2.494 117 R HA 0.424 4.767 4.340 0.005 0.000 0.305 117 R C -0.772 175.478 176.300 -0.082 0.000 0.959 117 R CA -0.760 55.215 56.100 -0.209 0.000 0.864 117 R CB 1.323 31.378 30.300 -0.409 0.000 1.159 117 R HN 0.049 nan 8.270 nan 0.000 0.446 118 S N 2.744 118.408 115.700 -0.061 0.000 2.465 118 S HA 0.265 4.738 4.470 0.005 0.000 0.279 118 S C 0.487 175.134 174.600 0.079 0.000 1.201 118 S CA -0.371 57.830 58.200 0.001 0.000 1.053 118 S CB 0.395 63.589 63.200 -0.010 0.000 0.953 118 S HN 0.440 nan 8.310 nan 0.000 0.488 119 L N 4.599 125.850 121.223 0.047 0.000 2.738 119 L HA 0.553 4.896 4.340 0.005 0.000 0.178 119 L C 0.065 176.902 176.870 -0.055 0.000 1.281 119 L CA 1.105 55.937 54.840 -0.013 0.000 0.864 119 L CB -0.254 41.736 42.059 -0.115 0.000 1.224 119 L HN 0.500 nan 8.230 nan 0.000 0.520 120 N N 0.284 118.949 118.700 -0.059 0.000 2.886 120 N HA 0.389 5.132 4.740 0.005 0.000 0.285 120 N C 0.451 175.949 175.510 -0.020 0.000 1.706 120 N CA 0.616 53.644 53.050 -0.036 0.000 0.904 120 N CB 0.793 39.259 38.487 -0.036 0.000 1.224 120 N HN 0.588 nan 8.380 nan 0.000 0.488 121 G N 1.109 109.901 108.800 -0.013 0.000 2.168 121 G HA2 -0.280 3.683 3.960 0.005 0.000 0.263 121 G HA3 -0.280 3.683 3.960 0.005 0.000 0.263 121 G C 0.029 174.920 174.900 -0.015 0.000 0.977 121 G CA 0.844 45.938 45.100 -0.011 0.000 0.659 121 G HN 0.582 nan 8.290 nan 0.000 0.533 122 E N -0.368 119.822 120.200 -0.018 0.000 2.416 122 E HA 0.657 5.010 4.350 0.005 0.000 0.273 122 E C -0.909 175.679 176.600 -0.020 0.000 0.935 122 E CA -1.186 55.202 56.400 -0.020 0.000 0.784 122 E CB 1.117 30.804 29.700 -0.021 0.000 1.301 122 E HN -0.010 nan 8.360 nan 0.000 0.454 123 K N 0.894 121.278 120.400 -0.026 0.000 2.156 123 K HA 0.501 4.824 4.320 0.005 0.000 0.271 123 K C 0.198 176.781 176.600 -0.028 0.000 0.995 123 K CA -0.655 55.614 56.287 -0.032 0.000 0.890 123 K CB 1.552 34.024 32.500 -0.046 0.000 1.073 123 K HN 0.542 nan 8.250 nan 0.000 0.454 124 V N -1.493 118.413 119.914 -0.014 0.000 3.102 124 V HA 0.502 4.625 4.120 0.005 0.000 0.312 124 V C -0.588 175.499 176.094 -0.011 0.000 1.135 124 V CA -1.240 61.062 62.300 0.004 0.000 1.022 124 V CB 1.901 33.757 31.823 0.055 0.000 1.056 124 V HN 0.787 nan 8.190 nan 0.000 0.436 125 D N 0.686 121.081 120.400 -0.008 0.000 2.423 125 D HA 0.298 4.941 4.640 0.005 0.000 0.255 125 D C 0.923 177.228 176.300 0.008 0.000 1.174 125 D CA -0.458 53.518 54.000 -0.039 0.000 1.008 125 D CB 0.715 41.476 40.800 -0.064 0.000 1.101 125 D HN 0.609 nan 8.370 nan 0.000 0.516 126 Q N -0.537 119.239 119.800 -0.039 0.000 2.173 126 Q HA -0.170 4.173 4.340 0.005 0.000 0.208 126 Q C 2.040 178.078 176.000 0.062 0.000 0.989 126 Q CA 1.634 57.434 55.803 -0.004 0.000 0.872 126 Q CB -0.298 28.399 28.738 -0.068 0.000 0.909 126 Q HN 0.443 nan 8.270 nan 0.000 0.420 127 V N 1.244 121.180 119.914 0.036 0.000 2.307 127 V HA -0.222 3.901 4.120 0.005 0.000 0.245 127 V C 1.696 177.834 176.094 0.073 0.000 1.045 127 V CA 1.897 64.236 62.300 0.065 0.000 1.024 127 V CB -0.508 31.390 31.823 0.125 0.000 0.651 127 V HN 0.280 nan 8.190 nan 0.000 0.449 128 D N -0.948 119.537 120.400 0.141 0.000 2.117 128 D HA -0.200 4.443 4.640 0.005 0.000 0.197 128 D C 1.963 178.333 176.300 0.116 0.000 0.987 128 D CA 1.566 55.654 54.000 0.147 0.000 0.829 128 D CB -0.260 40.620 40.800 0.135 0.000 0.961 128 D HN 0.547 nan 8.370 nan 0.000 0.460 129 Y N 1.198 121.503 120.300 0.009 0.000 2.145 129 Y HA -0.213 4.340 4.550 0.005 0.000 0.286 129 Y C 2.284 178.204 175.900 0.033 0.000 1.145 129 Y CA 1.199 59.303 58.100 0.007 0.000 1.148 129 Y CB -0.374 38.080 38.460 -0.010 0.000 0.981 129 Y HN -0.062 nan 8.280 nan 0.000 0.507 130 L N -0.103 121.201 121.223 0.134 0.000 2.046 130 L HA -0.203 4.140 4.340 0.005 0.000 0.208 130 L C 2.059 178.812 176.870 -0.196 0.000 1.077 130 L CA 1.720 56.545 54.840 -0.025 0.000 0.747 130 L CB -0.690 41.325 42.059 -0.072 0.000 0.896 130 L HN 0.322 nan 8.230 nan 0.000 0.432 131 L N -0.990 120.131 121.223 -0.170 0.000 2.046 131 L HA -0.231 4.112 4.340 0.005 0.000 0.208 131 L C 2.742 179.544 176.870 -0.114 0.000 1.077 131 L CA 1.467 56.191 54.840 -0.192 0.000 0.747 131 L CB -0.983 40.991 42.059 -0.143 0.000 0.896 131 L HN 0.509 nan 8.230 nan 0.000 0.432 132 H N 0.083 119.054 119.070 -0.166 0.000 2.299 132 H HA -0.136 4.423 4.556 0.005 0.000 0.302 132 H C 2.133 177.355 175.328 -0.177 0.000 1.078 132 H CA 1.450 57.401 56.048 -0.162 0.000 1.323 132 H CB 0.243 29.892 29.762 -0.188 0.000 1.381 132 H HN 0.298 nan 8.280 nan 0.000 0.498 133 Q N 0.702 120.473 119.800 -0.049 0.000 2.124 133 Q HA -0.082 4.261 4.340 0.005 0.000 0.202 133 Q C 2.847 178.842 176.000 -0.008 0.000 0.977 133 Q CA 0.623 56.421 55.803 -0.008 0.000 0.850 133 Q CB -0.289 28.461 28.738 0.021 0.000 0.901 133 Q HN 0.513 nan 8.270 nan 0.000 0.429 134 L N 0.299 121.403 121.223 -0.199 0.000 2.191 134 L HA -0.194 4.149 4.340 0.005 0.000 0.212 134 L C 2.248 179.134 176.870 0.026 0.000 1.103 134 L CA 1.189 55.872 54.840 -0.263 0.000 0.769 134 L CB -0.132 41.722 42.059 -0.342 0.000 0.908 134 L HN 0.195 nan 8.230 nan 0.000 0.438 135 K N -0.292 120.082 120.400 -0.043 0.000 2.141 135 K HA 0.018 4.340 4.320 0.005 0.000 0.202 135 K C 1.434 177.991 176.600 -0.072 0.000 1.045 135 K CA 1.018 57.279 56.287 -0.044 0.000 0.971 135 K CB 0.001 32.407 32.500 -0.158 0.000 0.795 135 K HN 0.296 nan 8.250 nan 0.000 0.459 136 N N 0.601 119.189 118.700 -0.187 0.000 2.398 136 N HA -0.013 4.730 4.740 0.005 0.000 0.188 136 N C -0.138 175.352 175.510 -0.034 0.000 1.122 136 N CA 0.249 53.202 53.050 -0.162 0.000 0.866 136 N CB 0.311 38.584 38.487 -0.356 0.000 0.970 136 N HN 0.134 nan 8.380 nan 0.000 0.462 137 N N -0.206 118.512 118.700 0.030 0.000 2.635 137 N HA 0.086 4.829 4.740 0.005 0.000 0.252 137 N C -2.322 173.294 175.510 0.178 0.000 1.589 137 N CA -1.050 52.051 53.050 0.085 0.000 0.828 137 N CB 0.856 39.391 38.487 0.080 0.000 1.403 137 N HN -0.114 nan 8.380 nan 0.000 0.518 138 P HA -0.206 nan 4.420 nan 0.000 0.215 138 P C 1.448 178.875 177.300 0.212 0.000 1.157 138 P CA 1.522 64.739 63.100 0.195 0.000 0.874 138 P CB 0.027 31.795 31.700 0.114 0.000 0.790 139 S N -1.147 114.618 115.700 0.108 0.000 2.507 139 S HA -0.047 4.426 4.470 0.005 0.000 0.235 139 S C 1.268 175.867 174.600 -0.001 0.000 0.988 139 S CA 0.174 58.412 58.200 0.063 0.000 0.944 139 S CB -1.297 61.927 63.200 0.041 0.000 0.762 139 S HN 0.142 nan 8.310 nan 0.000 0.526 140 S N 1.293 116.940 115.700 -0.088 0.000 2.561 140 S HA 0.100 4.573 4.470 0.005 0.000 0.294 140 S C 0.701 175.114 174.600 -0.312 0.000 1.294 140 S CA -0.276 57.766 58.200 -0.263 0.000 1.055 140 S CB 0.205 63.124 63.200 -0.468 0.000 0.819 140 S HN 0.595 nan 8.310 nan 0.000 0.503 141 R N 2.683 123.083 120.500 -0.167 0.000 2.609 141 R HA 0.239 4.582 4.340 0.005 0.000 0.326 141 R C 0.437 176.681 176.300 -0.093 0.000 1.090 141 R CA -0.016 56.036 56.100 -0.081 0.000 1.072 141 R CB 0.240 30.537 30.300 -0.006 0.000 1.330 141 R HN 0.556 nan 8.270 nan 0.000 0.572 142 R N -0.212 120.180 120.500 -0.181 0.000 2.642 142 R HA 0.172 4.515 4.340 0.005 0.000 0.435 142 R C -0.550 175.749 176.300 -0.002 0.000 1.046 142 R CA -0.420 55.638 56.100 -0.070 0.000 1.103 142 R CB 0.545 30.833 30.300 -0.020 0.000 1.425 142 R HN 0.124 nan 8.270 nan 0.000 0.586 143 H N 1.731 120.832 119.070 0.053 0.000 3.216 143 H HA 0.266 4.825 4.556 0.005 0.000 0.263 143 H C -0.061 175.355 175.328 0.146 0.000 1.601 143 H CA 0.159 56.266 56.048 0.098 0.000 1.509 143 H CB -0.242 29.569 29.762 0.083 0.000 1.759 143 H HN 0.180 nan 8.280 nan 0.000 0.533 144 I N 1.671 122.392 120.570 0.251 0.000 2.647 144 I HA 0.191 4.364 4.170 0.005 0.000 0.295 144 I C 0.045 176.282 176.117 0.201 0.000 1.078 144 I CA -0.820 60.596 61.300 0.194 0.000 1.048 144 I CB 2.508 40.562 38.000 0.090 0.000 1.239 144 I HN 0.236 nan 8.210 nan 0.000 0.421 145 T N 2.707 117.393 114.554 0.219 0.000 2.829 145 T HA 0.735 5.088 4.350 0.005 0.000 0.280 145 T C -0.657 174.102 174.700 0.099 0.000 0.999 145 T CA -0.704 61.499 62.100 0.171 0.000 0.983 145 T CB 2.029 71.076 68.868 0.299 0.000 0.968 145 T HN 0.419 nan 8.240 nan 0.000 0.446 146 M N 3.846 123.478 119.600 0.054 0.000 2.151 146 M HA 0.512 4.995 4.480 0.005 0.000 0.290 146 M C -0.821 175.520 176.300 0.069 0.000 0.965 146 M CA -1.360 53.996 55.300 0.094 0.000 0.930 146 M CB 1.379 34.048 32.600 0.115 0.000 1.560 146 M HN 0.564 nan 8.290 nan 0.000 0.438 147 L N 3.936 125.228 121.223 0.116 0.000 2.416 147 L HA 0.213 4.556 4.340 0.005 0.000 0.216 147 L C 0.228 177.151 176.870 0.089 0.000 1.098 147 L CA 0.859 55.715 54.840 0.027 0.000 0.840 147 L CB -0.261 41.767 42.059 -0.052 0.000 0.981 147 L HN 0.713 nan 8.230 nan 0.000 0.462 148 W N 2.370 123.699 121.300 0.050 0.000 1.606 148 W HA 0.098 4.760 4.660 0.005 0.000 0.455 148 W C 0.359 176.869 176.519 -0.015 0.000 0.711 148 W CA -0.437 56.900 57.345 -0.014 0.000 1.876 148 W CB -0.162 29.253 29.460 -0.074 0.000 1.776 148 W HN 0.095 nan 8.180 nan 0.000 0.229 149 N N 5.631 124.267 118.700 -0.107 0.000 2.402 149 N HA 0.049 4.792 4.740 0.005 0.000 0.252 149 N C -1.172 174.235 175.510 -0.171 0.000 1.118 149 N CA -1.718 51.289 53.050 -0.070 0.000 0.945 149 N CB 1.263 39.724 38.487 -0.043 0.000 1.147 149 N HN 0.150 nan 8.380 nan 0.000 0.495 150 P HA -0.112 nan 4.420 nan 0.000 0.219 150 P C 0.243 177.501 177.300 -0.071 0.000 1.146 150 P CA 1.071 64.137 63.100 -0.057 0.000 0.808 150 P CB 0.561 32.300 31.700 0.064 0.000 0.779 151 D N 0.073 120.444 120.400 -0.047 0.000 2.234 151 D HA -0.062 4.581 4.640 0.005 0.000 0.205 151 D C 1.313 177.586 176.300 -0.045 0.000 0.962 151 D CA 0.940 54.921 54.000 -0.031 0.000 0.855 151 D CB -0.026 40.771 40.800 -0.005 0.000 0.951 151 D HN 0.415 nan 8.370 nan 0.000 0.500 152 E N 0.001 120.162 120.200 -0.066 0.000 2.624 152 E HA 0.055 4.408 4.350 0.005 0.000 0.210 152 E C 1.222 177.729 176.600 -0.155 0.000 0.997 152 E CA -0.291 56.069 56.400 -0.067 0.000 0.999 152 E CB 0.666 30.390 29.700 0.042 0.000 1.040 152 E HN -0.004 nan 8.360 nan 0.000 0.469 153 L N 1.752 122.836 121.223 -0.231 0.000 2.079 153 L HA -0.187 4.156 4.340 0.005 0.000 0.210 153 L C 1.582 178.320 176.870 -0.220 0.000 1.081 153 L CA 1.805 56.445 54.840 -0.334 0.000 0.752 153 L CB -0.441 41.374 42.059 -0.407 0.000 0.896 153 L HN 0.115 nan 8.230 nan 0.000 0.433 154 D N -0.983 119.322 120.400 -0.157 0.000 2.312 154 D HA 0.010 4.653 4.640 0.005 0.000 0.211 154 D C 1.592 177.811 176.300 -0.136 0.000 0.964 154 D CA 1.022 54.950 54.000 -0.120 0.000 0.877 154 D CB 0.211 40.956 40.800 -0.092 0.000 0.924 154 D HN 0.314 nan 8.370 nan 0.000 0.515 155 A N -0.006 122.707 122.820 -0.179 0.000 2.507 155 A HA 0.278 4.601 4.320 0.005 0.000 0.270 155 A C 0.517 177.969 177.584 -0.221 0.000 1.318 155 A CA -0.194 51.686 52.037 -0.262 0.000 0.924 155 A CB -0.249 18.483 19.000 -0.447 0.000 1.061 155 A HN 0.036 nan 8.150 nan 0.000 0.516 156 M N -0.421 119.098 119.600 -0.136 0.000 2.243 156 M HA 0.411 4.894 4.480 0.005 0.000 0.324 156 M C 1.239 177.542 176.300 0.005 0.000 1.031 156 M CA -0.391 54.867 55.300 -0.069 0.000 0.949 156 M CB 2.004 34.549 32.600 -0.091 0.000 1.615 156 M HN 0.237 nan 8.290 nan 0.000 0.430 157 A N 3.851 126.715 122.820 0.073 0.000 1.940 157 A HA 0.016 4.339 4.320 0.005 0.000 0.219 157 A C 0.714 178.414 177.584 0.193 0.000 1.176 157 A CA 1.443 53.574 52.037 0.157 0.000 0.631 157 A CB 0.088 19.235 19.000 0.244 0.000 0.814 157 A HN 0.744 nan 8.150 nan 0.000 0.446 158 L N 0.047 121.387 121.223 0.194 0.000 2.580 158 L HA 0.321 4.664 4.340 0.005 0.000 0.266 158 L C -0.100 176.883 176.870 0.190 0.000 0.955 158 L CA -0.480 54.463 54.840 0.172 0.000 0.886 158 L CB 1.783 43.911 42.059 0.115 0.000 1.263 158 L HN 0.255 nan 8.230 nan 0.000 0.406 159 T N 2.676 117.278 114.554 0.080 0.000 2.934 159 T HA 0.222 4.575 4.350 0.005 0.000 0.306 159 T C -2.301 172.511 174.700 0.186 0.000 1.042 159 T CA -0.934 61.163 62.100 -0.003 0.000 1.145 159 T CB 0.149 68.944 68.868 -0.121 0.000 0.982 159 T HN 0.431 nan 8.240 nan 0.000 0.544 160 P HA 0.089 nan 4.420 nan 0.000 0.264 160 P C 0.476 177.997 177.300 0.368 0.000 1.183 160 P CA -0.468 62.711 63.100 0.131 0.000 0.763 160 P CB 0.419 32.004 31.700 -0.192 0.000 0.807 161 C N 2.533 122.087 119.300 0.423 0.000 2.564 161 C HA 0.022 4.485 4.460 0.005 0.000 0.281 161 C C 1.298 176.514 174.990 0.377 0.000 1.314 161 C CA 0.204 59.445 59.018 0.371 0.000 1.706 161 C CB -0.364 27.581 27.740 0.342 0.000 2.109 161 C HN 0.348 nan 8.230 nan 0.000 0.502 162 V N 2.279 122.410 119.914 0.361 0.000 2.288 162 V HA 0.146 4.269 4.120 0.005 0.000 0.266 162 V C 0.324 176.517 176.094 0.166 0.000 1.048 162 V CA -0.146 62.257 62.300 0.171 0.000 0.842 162 V CB -0.552 31.383 31.823 0.187 0.000 1.064 162 V HN 0.616 nan 8.190 nan 0.000 0.472 163 Y N 2.406 122.728 120.300 0.036 0.000 2.458 163 Y HA 0.502 5.055 4.550 0.005 0.000 0.254 163 Y C 0.566 176.489 175.900 0.039 0.000 1.120 163 Y CA -0.611 57.521 58.100 0.054 0.000 1.282 163 Y CB 0.230 38.786 38.460 0.161 0.000 1.109 163 Y HN 0.611 nan 8.280 nan 0.000 0.526 164 E N 0.290 120.128 120.200 -0.604 0.000 2.413 164 E HA 0.607 4.960 4.350 0.005 0.000 0.277 164 E C -1.246 175.171 176.600 -0.305 0.000 0.958 164 E CA -0.847 55.326 56.400 -0.377 0.000 0.779 164 E CB 2.313 31.714 29.700 -0.497 0.000 1.278 164 E HN 0.135 nan 8.360 nan 0.000 0.456 165 T N -1.062 113.425 114.554 -0.111 0.000 2.923 165 T HA 0.432 4.785 4.350 0.005 0.000 0.311 165 T C -1.064 173.560 174.700 -0.127 0.000 1.183 165 T CA -0.827 61.175 62.100 -0.164 0.000 1.020 165 T CB 1.925 70.776 68.868 -0.029 0.000 1.165 165 T HN 0.543 nan 8.240 nan 0.000 0.482 166 Q N 1.547 121.158 119.800 -0.315 0.000 2.323 166 Q HA 0.525 4.867 4.340 0.005 0.000 0.271 166 Q C -1.938 173.727 176.000 -0.558 0.000 1.048 166 Q CA -0.787 54.841 55.803 -0.292 0.000 0.792 166 Q CB 1.664 30.214 28.738 -0.313 0.000 1.280 166 Q HN 0.772 nan 8.270 nan 0.000 0.441 167 W N 2.832 123.927 121.300 -0.341 0.000 2.551 167 W HA 0.509 5.172 4.660 0.005 0.000 0.330 167 W C -1.028 175.274 176.519 -0.362 0.000 1.063 167 W CA -0.355 56.825 57.345 -0.276 0.000 1.222 167 W CB 0.895 30.259 29.460 -0.159 0.000 1.349 167 W HN 0.453 nan 8.180 nan 0.000 0.536 168 Y N 0.984 121.477 120.300 0.321 0.000 2.391 168 Y HA 0.573 5.126 4.550 0.005 0.000 0.341 168 Y C -0.340 175.698 175.900 0.231 0.000 0.965 168 Y CA -1.611 56.642 58.100 0.256 0.000 1.067 168 Y CB 1.322 39.866 38.460 0.141 0.000 1.199 168 Y HN -0.000 nan 8.280 nan 0.000 0.450 169 V N 4.704 124.775 119.914 0.261 0.000 2.311 169 V HA 0.440 4.563 4.120 0.005 0.000 0.275 169 V C -0.504 175.672 176.094 0.138 0.000 1.022 169 V CA -0.983 61.330 62.300 0.021 0.000 0.830 169 V CB 0.692 32.376 31.823 -0.231 0.000 1.012 169 V HN 0.660 nan 8.190 nan 0.000 0.452 170 K N 3.841 124.383 120.400 0.237 0.000 2.601 170 K HA 0.440 4.763 4.320 0.005 0.000 0.249 170 K C -0.223 176.582 176.600 0.341 0.000 0.966 170 K CA -0.816 55.618 56.287 0.245 0.000 0.827 170 K CB 1.355 33.970 32.500 0.192 0.000 1.178 170 K HN 0.731 nan 8.250 nan 0.000 0.437 171 H N 0.833 119.968 119.070 0.107 0.000 2.931 171 H HA -0.160 4.399 4.556 0.005 0.000 0.290 171 H C 0.741 176.128 175.328 0.098 0.000 1.264 171 H CA 1.199 57.305 56.048 0.096 0.000 1.140 171 H CB -0.685 29.139 29.762 0.103 0.000 1.343 171 H HN 1.227 nan 8.280 nan 0.000 0.403 172 G N 0.446 109.346 108.800 0.166 0.000 2.187 172 G HA2 -0.336 3.627 3.960 0.005 0.000 0.261 172 G HA3 -0.336 3.627 3.960 0.005 0.000 0.261 172 G C 0.208 175.230 174.900 0.203 0.000 1.000 172 G CA 1.164 46.396 45.100 0.219 0.000 0.718 172 G HN 0.477 nan 8.290 nan 0.000 0.519 173 K N -0.884 119.572 120.400 0.095 0.000 2.270 173 K HA 0.684 5.007 4.320 0.005 0.000 0.255 173 K C -0.527 175.936 176.600 -0.229 0.000 0.936 173 K CA -1.028 55.225 56.287 -0.057 0.000 0.809 173 K CB 1.895 34.319 32.500 -0.126 0.000 1.131 173 K HN 0.075 nan 8.250 nan 0.000 0.427 174 L N 4.540 125.639 121.223 -0.208 0.000 2.257 174 L HA 0.270 4.612 4.340 0.005 0.000 0.290 174 L C -0.894 175.900 176.870 -0.127 0.000 1.044 174 L CA 0.087 54.854 54.840 -0.121 0.000 0.810 174 L CB 0.174 42.251 42.059 0.029 0.000 1.193 174 L HN 0.621 nan 8.230 nan 0.000 0.425 175 H N 5.198 124.381 119.070 0.188 0.000 2.479 175 H HA 0.529 5.087 4.556 0.005 0.000 0.335 175 H C -1.035 174.406 175.328 0.188 0.000 1.142 175 H CA -0.852 55.318 56.048 0.203 0.000 1.234 175 H CB 2.481 32.373 29.762 0.217 0.000 1.503 175 H HN 0.475 nan 8.280 nan 0.000 0.510 176 L N 1.596 122.922 121.223 0.172 0.000 2.410 176 L HA 0.334 4.677 4.340 0.005 0.000 0.270 176 L C -0.660 176.193 176.870 -0.028 0.000 0.983 176 L CA -0.388 54.343 54.840 -0.182 0.000 0.822 176 L CB 2.156 43.911 42.059 -0.507 0.000 1.285 176 L HN 0.695 nan 8.230 nan 0.000 0.409 177 E N 4.074 124.183 120.200 -0.152 0.000 2.218 177 E HA 0.654 5.007 4.350 0.005 0.000 0.263 177 E C -1.532 174.895 176.600 -0.288 0.000 0.879 177 E CA -0.786 55.541 56.400 -0.121 0.000 0.762 177 E CB 1.773 31.508 29.700 0.058 0.000 1.166 177 E HN 0.588 nan 8.360 nan 0.000 0.415 178 V N 1.524 121.220 119.914 -0.364 0.000 2.960 178 V HA 0.763 4.886 4.120 0.005 0.000 0.315 178 V C -0.678 175.009 176.094 -0.680 0.000 1.087 178 V CA -1.036 60.952 62.300 -0.520 0.000 0.982 178 V CB 1.864 33.336 31.823 -0.586 0.000 1.039 178 V HN 0.732 nan 8.190 nan 0.000 0.437 179 R N 1.903 121.983 120.500 -0.700 0.000 2.628 179 R HA 0.835 5.178 4.340 0.005 0.000 0.288 179 R C -0.966 174.981 176.300 -0.589 0.000 0.980 179 R CA -0.136 55.569 56.100 -0.658 0.000 0.891 179 R CB 2.112 32.114 30.300 -0.497 0.000 1.188 179 R HN 1.298 nan 8.270 nan 0.000 0.450 180 A N 3.817 126.403 122.820 -0.390 0.000 2.287 180 A HA 0.314 4.636 4.320 0.005 0.000 0.317 180 A C 0.577 178.215 177.584 0.089 0.000 1.220 180 A CA -0.896 51.103 52.037 -0.064 0.000 0.835 180 A CB 0.997 20.020 19.000 0.039 0.000 1.180 180 A HN 1.042 nan 8.150 nan 0.000 0.500 181 R N 1.219 121.867 120.500 0.248 0.000 2.115 181 R HA 0.124 4.467 4.340 0.005 0.000 0.226 181 R C 0.582 176.932 176.300 0.083 0.000 1.100 181 R CA 1.440 57.606 56.100 0.109 0.000 0.980 181 R CB 0.026 30.261 30.300 -0.110 0.000 0.875 181 R HN 0.460 nan 8.270 nan 0.000 0.445 182 S N -0.407 115.383 115.700 0.150 0.000 2.575 182 S HA 0.360 4.833 4.470 0.005 0.000 0.278 182 S C -1.751 172.962 174.600 0.189 0.000 1.139 182 S CA -0.853 57.469 58.200 0.204 0.000 0.954 182 S CB 1.188 64.532 63.200 0.241 0.000 1.054 182 S HN 0.425 nan 8.310 nan 0.000 0.483 183 N N 2.953 121.676 118.700 0.038 0.000 2.461 183 N HA 0.169 4.912 4.740 0.005 0.000 0.284 183 N C -2.057 173.197 175.510 -0.426 0.000 1.049 183 N CA -0.438 52.584 53.050 -0.046 0.000 0.889 183 N CB 1.189 39.724 38.487 0.081 0.000 1.365 183 N HN 0.598 nan 8.380 nan 0.000 0.499 184 D N 4.789 125.121 120.400 -0.113 0.000 2.402 184 D HA 0.070 4.713 4.640 0.005 0.000 0.235 184 D C 1.413 177.733 176.300 0.032 0.000 1.226 184 D CA -0.243 53.764 54.000 0.012 0.000 0.918 184 D CB 0.704 41.690 40.800 0.310 0.000 1.043 184 D HN 0.450 nan 8.370 nan 0.000 0.506 185 M N 2.803 122.380 119.600 -0.039 0.000 2.195 185 M HA -0.152 4.331 4.480 0.005 0.000 0.260 185 M C 1.820 178.174 176.300 0.091 0.000 1.066 185 M CA 1.053 56.371 55.300 0.030 0.000 1.089 185 M CB -1.276 31.269 32.600 -0.091 0.000 1.377 185 M HN 0.527 nan 8.290 nan 0.000 0.411 186 A N -0.660 122.148 122.820 -0.021 0.000 1.874 186 A HA -0.008 4.315 4.320 0.005 0.000 0.214 186 A C 2.099 179.460 177.584 -0.373 0.000 1.189 186 A CA 1.032 52.825 52.037 -0.408 0.000 0.615 186 A CB -0.312 18.160 19.000 -0.881 0.000 0.830 186 A HN 0.340 nan 8.150 nan 0.000 0.443 187 L N -1.007 120.116 121.223 -0.167 0.000 2.208 187 L HA 0.239 4.582 4.340 0.005 0.000 0.196 187 L C 2.733 179.549 176.870 -0.091 0.000 1.130 187 L CA 1.906 56.666 54.840 -0.133 0.000 0.791 187 L CB -1.735 40.274 42.059 -0.084 0.000 0.969 187 L HN 0.341 nan 8.230 nan 0.000 0.468 188 G N -0.330 108.465 108.800 -0.007 0.000 2.446 188 G HA2 -0.339 3.624 3.960 0.005 0.000 0.217 188 G HA3 -0.339 3.624 3.960 0.005 0.000 0.217 188 G C 1.463 176.499 174.900 0.227 0.000 1.168 188 G CA 0.922 46.072 45.100 0.084 0.000 0.771 188 G HN 0.467 nan 8.290 nan 0.000 0.551 189 N N 1.312 120.140 118.700 0.215 0.000 2.021 189 N HA -0.129 4.614 4.740 0.005 0.000 0.198 189 N C -0.241 175.457 175.510 0.314 0.000 1.041 189 N CA 1.863 55.064 53.050 0.253 0.000 0.862 189 N CB -0.680 37.988 38.487 0.300 0.000 1.048 189 N HN 0.148 nan 8.380 nan 0.000 0.427 190 P HA -0.098 nan 4.420 nan 0.000 0.217 190 P C 1.040 178.601 177.300 0.435 0.000 1.148 190 P CA 1.075 64.373 63.100 0.330 0.000 0.828 190 P CB -0.176 31.598 31.700 0.123 0.000 0.783 191 F N -0.042 120.020 119.950 0.186 0.000 2.128 191 F HA -0.105 4.425 4.527 0.005 0.000 0.295 191 F C 2.044 178.010 175.800 0.276 0.000 1.100 191 F CA 1.403 59.537 58.000 0.223 0.000 1.260 191 F CB -1.437 37.682 39.000 0.199 0.000 1.009 191 F HN -0.064 nan 8.300 nan 0.000 0.476 192 N N -0.285 118.698 118.700 0.472 0.000 2.058 192 N HA -0.168 4.575 4.740 0.005 0.000 0.191 192 N C 1.846 177.540 175.510 0.308 0.000 1.037 192 N CA 1.514 54.849 53.050 0.476 0.000 0.848 192 N CB -0.449 38.342 38.487 0.507 0.000 1.021 192 N HN -0.033 nan 8.380 nan 0.000 0.422 193 V N 0.823 120.664 119.914 -0.121 0.000 2.332 193 V HA -0.248 3.875 4.120 0.005 0.000 0.248 193 V C 1.812 177.889 176.094 -0.029 0.000 1.055 193 V CA 1.610 63.702 62.300 -0.347 0.000 1.038 193 V CB -0.645 30.706 31.823 -0.787 0.000 0.651 193 V HN 0.293 nan 8.190 nan 0.000 0.450 194 F N 1.490 121.385 119.950 -0.092 0.000 2.118 194 F HA -0.167 4.363 4.527 0.005 0.000 0.293 194 F C 2.768 178.478 175.800 -0.150 0.000 1.102 194 F CA 1.999 59.916 58.000 -0.138 0.000 1.247 194 F CB -0.591 38.353 39.000 -0.093 0.000 1.017 194 F HN 0.285 nan 8.300 nan 0.000 0.475 195 Q N -1.259 118.484 119.800 -0.094 0.000 2.197 195 Q HA -0.284 4.059 4.340 0.005 0.000 0.207 195 Q C 1.764 177.485 176.000 -0.465 0.000 0.984 195 Q CA 2.167 57.791 55.803 -0.300 0.000 0.869 195 Q CB -1.180 27.508 28.738 -0.083 0.000 0.906 195 Q HN 0.564 nan 8.270 nan 0.000 0.426 196 Y N 1.164 121.368 120.300 -0.161 0.000 2.420 196 Y HA 0.006 4.558 4.550 0.005 0.000 0.292 196 Y C 2.182 177.790 175.900 -0.486 0.000 1.119 196 Y CA 0.894 58.888 58.100 -0.176 0.000 1.229 196 Y CB 0.025 38.578 38.460 0.154 0.000 1.026 196 Y HN 0.339 nan 8.280 nan 0.000 0.554 197 N N -0.006 118.312 118.700 -0.636 0.000 2.331 197 N HA -0.123 4.620 4.740 0.005 0.000 0.180 197 N C 1.622 176.722 175.510 -0.683 0.000 1.019 197 N CA 0.973 53.410 53.050 -1.023 0.000 0.881 197 N CB 0.080 37.973 38.487 -0.990 0.000 0.972 197 N HN 0.179 nan 8.380 nan 0.000 0.435 198 V N 1.458 120.946 119.914 -0.710 0.000 2.453 198 V HA -0.165 3.958 4.120 0.005 0.000 0.247 198 V C 2.441 178.251 176.094 -0.473 0.000 1.048 198 V CA 0.849 62.766 62.300 -0.639 0.000 1.049 198 V CB -0.442 30.881 31.823 -0.834 0.000 0.672 198 V HN 0.269 nan 8.190 nan 0.000 0.457 199 L N 0.040 120.975 121.223 -0.480 0.000 2.083 199 L HA -0.198 4.145 4.340 0.005 0.000 0.209 199 L C 2.459 179.245 176.870 -0.140 0.000 1.083 199 L CA 2.129 56.743 54.840 -0.376 0.000 0.752 199 L CB -0.690 41.025 42.059 -0.574 0.000 0.899 199 L HN 0.385 nan 8.230 nan 0.000 0.433 200 Q N -0.648 119.072 119.800 -0.132 0.000 2.050 200 Q HA -0.247 4.096 4.340 0.005 0.000 0.202 200 Q C 2.360 178.352 176.000 -0.014 0.000 0.980 200 Q CA 1.781 57.615 55.803 0.052 0.000 0.840 200 Q CB -0.057 28.575 28.738 -0.176 0.000 0.898 200 Q HN 0.481 nan 8.270 nan 0.000 0.424 201 R N -0.452 119.960 120.500 -0.147 0.000 2.096 201 R HA -0.097 4.246 4.340 0.005 0.000 0.235 201 R C 2.371 178.618 176.300 -0.088 0.000 1.127 201 R CA 1.777 57.806 56.100 -0.118 0.000 0.968 201 R CB -0.146 30.055 30.300 -0.164 0.000 0.861 201 R HN 0.354 nan 8.270 nan 0.000 0.440 202 M N -0.046 119.466 119.600 -0.147 0.000 2.077 202 M HA -0.146 4.337 4.480 0.005 0.000 0.261 202 M C 2.079 178.389 176.300 0.017 0.000 1.070 202 M CA 1.437 56.632 55.300 -0.175 0.000 1.125 202 M CB -0.197 32.190 32.600 -0.354 0.000 1.339 202 M HN 0.062 nan 8.290 nan 0.000 0.409 203 I N 0.612 121.149 120.570 -0.055 0.000 2.264 203 I HA -0.243 3.930 4.170 0.005 0.000 0.248 203 I C 2.681 178.757 176.117 -0.069 0.000 1.111 203 I CA 1.599 62.799 61.300 -0.166 0.000 1.382 203 I CB -1.544 36.169 38.000 -0.479 0.000 1.060 203 I HN 0.265 nan 8.210 nan 0.000 0.418 204 A N 0.289 123.111 122.820 0.004 0.000 1.902 204 A HA -0.268 4.055 4.320 0.005 0.000 0.217 204 A C 2.372 179.974 177.584 0.031 0.000 1.181 204 A CA 1.829 53.902 52.037 0.059 0.000 0.623 204 A CB -0.706 18.331 19.000 0.061 0.000 0.818 204 A HN 0.533 nan 8.150 nan 0.000 0.443 205 Q N 0.167 119.986 119.800 0.032 0.000 2.050 205 Q HA -0.141 4.202 4.340 0.005 0.000 0.202 205 Q C 1.866 177.877 176.000 0.018 0.000 0.980 205 Q CA 2.588 58.411 55.803 0.033 0.000 0.840 205 Q CB -0.351 28.445 28.738 0.096 0.000 0.898 205 Q HN 0.669 nan 8.270 nan 0.000 0.424 206 V N -1.422 118.530 119.914 0.063 0.000 3.141 206 V HA -0.033 4.090 4.120 0.005 0.000 0.265 206 V C 1.706 177.769 176.094 -0.052 0.000 1.126 206 V CA 1.543 63.860 62.300 0.028 0.000 1.141 206 V CB -0.728 31.165 31.823 0.115 0.000 0.743 206 V HN 0.549 nan 8.190 nan 0.000 0.492 207 T N -3.880 110.622 114.554 -0.085 0.000 2.990 207 T HA 0.451 4.804 4.350 0.005 0.000 0.250 207 T C 1.616 176.086 174.700 -0.384 0.000 1.041 207 T CA 0.744 62.738 62.100 -0.177 0.000 1.010 207 T CB 0.444 69.282 68.868 -0.049 0.000 1.003 207 T HN 1.577 nan 8.240 nan 0.000 0.499 208 G N 0.830 109.467 108.800 -0.272 0.000 2.149 208 G HA2 -0.190 3.772 3.960 0.005 0.000 0.235 208 G HA3 -0.190 3.772 3.960 0.005 0.000 0.235 208 G C -0.359 174.319 174.900 -0.369 0.000 1.018 208 G CA -0.132 44.785 45.100 -0.306 0.000 0.728 208 G HN 0.581 nan 8.290 nan 0.000 0.508 209 Y N 0.018 120.296 120.300 -0.037 0.000 2.496 209 Y HA 0.638 5.190 4.550 0.005 0.000 0.331 209 Y C 0.930 176.814 175.900 -0.026 0.000 1.140 209 Y CA -1.149 56.935 58.100 -0.027 0.000 1.166 209 Y CB 0.958 39.402 38.460 -0.026 0.000 1.249 209 Y HN 0.237 nan 8.280 nan 0.000 0.479 210 E N 0.754 121.055 120.200 0.168 0.000 2.345 210 E HA 0.283 4.636 4.350 0.005 0.000 0.259 210 E C -0.936 175.683 176.600 0.032 0.000 1.117 210 E CA -0.619 55.823 56.400 0.071 0.000 0.913 210 E CB 0.748 30.483 29.700 0.060 0.000 1.057 210 E HN 0.414 nan 8.360 nan 0.000 0.432 211 L N 1.860 123.083 121.223 -0.001 0.000 2.360 211 L HA 0.202 4.544 4.340 0.005 0.000 0.276 211 L C 0.746 177.563 176.870 -0.089 0.000 1.121 211 L CA -0.140 54.681 54.840 -0.032 0.000 0.845 211 L CB 0.608 42.654 42.059 -0.023 0.000 1.143 211 L HN 0.632 nan 8.230 nan 0.000 0.452 212 G N 3.198 111.884 108.800 -0.190 0.000 2.695 212 G HA2 0.239 4.202 3.960 0.005 0.000 0.213 212 G HA3 0.239 4.202 3.960 0.005 0.000 0.213 212 G C -0.478 174.407 174.900 -0.025 0.000 1.406 212 G CA -0.453 44.410 45.100 -0.394 0.000 1.049 212 G HN 0.562 nan 8.290 nan 0.000 0.573 213 E N -1.182 119.166 120.200 0.246 0.000 2.349 213 E HA 0.318 4.671 4.350 0.005 0.000 0.262 213 E C -1.550 175.227 176.600 0.295 0.000 1.088 213 E CA -0.313 56.254 56.400 0.279 0.000 0.899 213 E CB 1.145 31.009 29.700 0.273 0.000 1.044 213 E HN 0.291 nan 8.360 nan 0.000 0.420 214 Y N 2.746 123.123 120.300 0.130 0.000 2.326 214 Y HA 0.406 4.958 4.550 0.004 0.000 0.329 214 Y C -1.462 174.540 175.900 0.170 0.000 0.973 214 Y CA -0.914 57.262 58.100 0.126 0.000 1.162 214 Y CB 0.430 38.970 38.460 0.134 0.000 1.147 214 Y HN 0.325 nan 8.280 nan 0.000 0.456 215 I N 7.216 127.679 120.570 -0.178 0.000 2.406 215 I HA 0.339 4.512 4.170 0.005 0.000 0.290 215 I C -1.297 174.611 176.117 -0.348 0.000 0.999 215 I CA -0.634 60.516 61.300 -0.250 0.000 1.124 215 I CB 1.641 39.560 38.000 -0.134 0.000 1.289 215 I HN 0.542 nan 8.210 nan 0.000 0.441 216 F N 6.414 126.107 119.950 -0.428 0.000 2.427 216 F HA 0.500 5.030 4.527 0.006 0.000 0.348 216 F C -0.317 175.367 175.800 -0.193 0.000 1.125 216 F CA -0.436 57.369 58.000 -0.324 0.000 0.989 216 F CB 0.779 39.615 39.000 -0.273 0.000 1.165 216 F HN 0.410 nan 8.300 nan 0.000 0.442 217 N N 6.986 125.406 118.700 -0.466 0.000 2.405 217 N HA 0.546 5.289 4.740 0.005 0.000 0.299 217 N C -1.140 174.205 175.510 -0.274 0.000 1.075 217 N CA -0.347 52.542 53.050 -0.268 0.000 0.884 217 N CB 2.529 40.870 38.487 -0.244 0.000 1.194 217 N HN 0.495 nan 8.380 nan 0.000 0.491 218 I N 0.255 120.780 120.570 -0.075 0.000 2.498 218 I HA 0.329 4.502 4.170 0.005 0.000 0.290 218 I C 1.338 177.448 176.117 -0.012 0.000 1.032 218 I CA -0.629 60.666 61.300 -0.008 0.000 1.073 218 I CB 2.157 40.220 38.000 0.105 0.000 1.251 218 I HN 0.560 nan 8.210 nan 0.000 0.426 219 G N 3.573 112.371 108.800 -0.002 0.000 2.658 219 G HA2 -0.076 3.887 3.960 0.005 0.000 0.217 219 G HA3 -0.076 3.887 3.960 0.005 0.000 0.217 219 G C 0.281 175.188 174.900 0.012 0.000 1.319 219 G CA 0.211 45.307 45.100 -0.007 0.000 0.885 219 G HN 0.606 nan 8.290 nan 0.000 0.553 220 D N 0.422 120.847 120.400 0.041 0.000 2.393 220 D HA 0.181 4.824 4.640 0.005 0.000 0.232 220 D C -0.793 175.575 176.300 0.114 0.000 1.192 220 D CA -0.296 53.754 54.000 0.084 0.000 0.882 220 D CB 0.672 41.539 40.800 0.112 0.000 1.038 220 D HN 0.044 nan 8.370 nan 0.000 0.499 221 C N 7.880 127.209 119.300 0.049 0.000 2.200 221 C HA 0.340 4.803 4.460 0.005 0.000 0.328 221 C C 0.044 175.020 174.990 -0.023 0.000 1.148 221 C CA -0.518 58.482 59.018 -0.029 0.000 1.624 221 C CB -1.143 26.590 27.740 -0.011 0.000 2.167 221 C HN 0.660 nan 8.230 nan 0.000 0.484 222 H N 2.486 121.530 119.070 -0.043 0.000 2.864 222 H HA 0.837 5.397 4.556 0.005 0.000 0.354 222 H C -1.583 173.691 175.328 -0.089 0.000 1.208 222 H CA -1.058 54.929 56.048 -0.102 0.000 1.191 222 H CB 1.582 31.221 29.762 -0.205 0.000 1.889 222 H HN 0.290 nan 8.280 nan 0.000 0.574 223 V N 1.897 121.843 119.914 0.054 0.000 2.567 223 V HA 0.111 4.234 4.120 0.005 0.000 0.298 223 V C -1.159 174.976 176.094 0.067 0.000 1.047 223 V CA -0.721 61.631 62.300 0.087 0.000 0.880 223 V CB 1.075 32.948 31.823 0.083 0.000 1.009 223 V HN 0.624 nan 8.190 nan 0.000 0.429 224 Y N 2.918 123.286 120.300 0.113 0.000 2.610 224 Y HA 0.049 4.602 4.550 0.005 0.000 0.332 224 Y C 2.218 178.185 175.900 0.113 0.000 1.201 224 Y CA 1.033 59.150 58.100 0.028 0.000 1.465 224 Y CB 0.930 39.280 38.460 -0.184 0.000 1.283 224 Y HN 0.892 nan 8.280 nan 0.000 0.563 225 T N -0.411 114.366 114.554 0.372 0.000 2.685 225 T HA -0.314 4.039 4.350 0.005 0.000 0.268 225 T C 1.635 176.475 174.700 0.233 0.000 1.034 225 T CA 1.889 64.164 62.100 0.291 0.000 1.149 225 T CB -0.216 68.837 68.868 0.308 0.000 0.860 225 T HN 0.676 nan 8.240 nan 0.000 0.449 226 R N 0.254 120.875 120.500 0.202 0.000 2.316 226 R HA 0.076 4.419 4.340 0.005 0.000 0.202 226 R C 2.103 178.578 176.300 0.293 0.000 1.029 226 R CA 0.945 57.062 56.100 0.029 0.000 1.018 226 R CB -0.280 29.741 30.300 -0.465 0.000 0.888 226 R HN 0.735 nan 8.270 nan 0.000 0.471 227 H N -1.093 118.175 119.070 0.331 0.000 2.595 227 H HA 0.070 4.629 4.556 0.005 0.000 0.265 227 H C 1.592 177.123 175.328 0.338 0.000 0.953 227 H CA -0.216 56.091 56.048 0.432 0.000 1.197 227 H CB 0.375 30.398 29.762 0.435 0.000 1.438 227 H HN 0.005 nan 8.280 nan 0.000 0.531 228 I N 1.587 122.363 120.570 0.342 0.000 2.113 228 I HA -0.346 3.827 4.170 0.005 0.000 0.242 228 I C 1.959 178.195 176.117 0.198 0.000 1.064 228 I CA 1.558 62.995 61.300 0.229 0.000 1.320 228 I CB -0.309 37.785 38.000 0.157 0.000 1.028 228 I HN 0.250 nan 8.210 nan 0.000 0.406 229 D N 0.322 120.822 120.400 0.165 0.000 2.106 229 D HA -0.195 4.448 4.640 0.005 0.000 0.191 229 D C 2.002 178.375 176.300 0.121 0.000 0.997 229 D CA 1.373 55.441 54.000 0.113 0.000 0.834 229 D CB -0.497 40.346 40.800 0.071 0.000 0.956 229 D HN 0.318 nan 8.370 nan 0.000 0.448 230 N N 0.248 119.038 118.700 0.150 0.000 2.166 230 N HA -0.062 4.681 4.740 0.005 0.000 0.186 230 N C 2.089 177.747 175.510 0.247 0.000 1.019 230 N CA 0.318 53.436 53.050 0.113 0.000 0.856 230 N CB -0.350 38.067 38.487 -0.117 0.000 0.993 230 N HN 0.240 nan 8.380 nan 0.000 0.426 231 L N 0.701 122.138 121.223 0.357 0.000 2.093 231 L HA -0.112 4.231 4.340 0.005 0.000 0.208 231 L C 2.214 179.193 176.870 0.183 0.000 1.085 231 L CA 1.056 56.075 54.840 0.297 0.000 0.755 231 L CB -0.208 41.997 42.059 0.244 0.000 0.904 231 L HN 0.069 nan 8.230 nan 0.000 0.435 232 K N 0.201 120.688 120.400 0.146 0.000 2.097 232 K HA -0.147 4.176 4.320 0.005 0.000 0.206 232 K C 1.997 178.648 176.600 0.086 0.000 1.049 232 K CA 1.334 57.680 56.287 0.098 0.000 0.933 232 K CB -0.083 32.466 32.500 0.081 0.000 0.717 232 K HN 0.196 nan 8.250 nan 0.000 0.442 233 I N 0.485 121.110 120.570 0.090 0.000 2.163 233 I HA -0.312 3.861 4.170 0.005 0.000 0.240 233 I C 2.670 178.835 176.117 0.080 0.000 1.081 233 I CA 1.235 62.576 61.300 0.068 0.000 1.353 233 I CB -0.230 37.800 38.000 0.052 0.000 1.054 233 I HN 0.281 nan 8.210 nan 0.000 0.407 234 Q N 0.652 120.523 119.800 0.118 0.000 2.152 234 Q HA -0.270 4.073 4.340 0.005 0.000 0.206 234 Q C 2.296 178.360 176.000 0.107 0.000 0.985 234 Q CA 1.882 57.763 55.803 0.130 0.000 0.863 234 Q CB -0.059 28.806 28.738 0.211 0.000 0.904 234 Q HN 0.474 nan 8.270 nan 0.000 0.422 235 M N -0.245 119.421 119.600 0.110 0.000 2.319 235 M HA -0.113 4.370 4.480 0.005 0.000 0.265 235 M C 1.330 177.660 176.300 0.050 0.000 1.068 235 M CA 0.922 56.274 55.300 0.087 0.000 1.118 235 M CB 0.231 32.879 32.600 0.080 0.000 1.395 235 M HN 0.091 nan 8.290 nan 0.000 0.435 236 E N 0.058 120.284 120.200 0.043 0.000 2.435 236 E HA 0.076 4.429 4.350 0.005 0.000 0.195 236 E C 0.413 177.017 176.600 0.006 0.000 1.029 236 E CA 0.268 56.681 56.400 0.023 0.000 0.865 236 E CB 0.009 29.724 29.700 0.024 0.000 0.833 236 E HN 0.456 nan 8.360 nan 0.000 0.510 237 R N 1.512 122.018 120.500 0.010 0.000 2.774 237 R HA 0.067 4.410 4.340 0.005 0.000 0.269 237 R C 0.757 177.016 176.300 -0.068 0.000 1.068 237 R CA 0.039 56.131 56.100 -0.014 0.000 1.180 237 R CB 0.408 30.715 30.300 0.011 0.000 1.077 237 R HN 0.146 nan 8.270 nan 0.000 0.513 238 E N 1.168 121.285 120.200 -0.138 0.000 2.314 238 E HA 0.111 4.464 4.350 0.005 0.000 0.262 238 E C -0.854 175.475 176.600 -0.452 0.000 1.093 238 E CA -0.754 55.490 56.400 -0.259 0.000 0.908 238 E CB 0.834 30.357 29.700 -0.295 0.000 1.091 238 E HN 0.406 nan 8.360 nan 0.000 0.425 239 Q N 0.808 120.319 119.800 -0.482 0.000 2.351 239 Q HA 0.515 4.858 4.340 0.005 0.000 0.273 239 Q C -1.099 174.512 176.000 -0.648 0.000 1.077 239 Q CA -0.882 54.632 55.803 -0.482 0.000 0.843 239 Q CB 1.408 30.055 28.738 -0.151 0.000 1.367 239 Q HN 0.481 nan 8.270 nan 0.000 0.449 240 F N -0.191 119.786 119.950 0.044 0.000 2.575 240 F HA 0.344 4.872 4.527 0.002 0.000 0.330 240 F C 0.305 176.143 175.800 0.064 0.000 1.056 240 F CA -1.268 56.757 58.000 0.042 0.000 0.964 240 F CB 1.099 40.114 39.000 0.024 0.000 1.258 240 F HN 0.459 nan 8.300 nan 0.000 0.484 241 E N 0.839 121.188 120.200 0.248 0.000 2.442 241 E HA 0.307 4.660 4.350 0.005 0.000 0.262 241 E C -0.219 176.491 176.600 0.182 0.000 1.004 241 E CA -0.206 56.295 56.400 0.168 0.000 0.928 241 E CB 0.436 30.213 29.700 0.129 0.000 0.937 241 E HN 0.651 nan 8.360 nan 0.000 0.446 242 A N 4.742 127.651 122.820 0.147 0.000 2.483 242 A HA 0.199 4.522 4.320 0.005 0.000 0.238 242 A C -1.879 175.768 177.584 0.104 0.000 1.070 242 A CA -1.020 51.096 52.037 0.132 0.000 0.770 242 A CB -0.263 18.799 19.000 0.104 0.000 1.008 242 A HN 0.418 nan 8.150 nan 0.000 0.497 243 P HA 0.304 nan 4.420 nan 0.000 0.279 243 P C -0.628 176.673 177.300 0.003 0.000 1.276 243 P CA -0.416 62.708 63.100 0.041 0.000 0.801 243 P CB 0.720 32.422 31.700 0.004 0.000 1.127 244 E N -0.086 120.117 120.200 0.005 0.000 2.204 244 E HA 0.383 4.736 4.350 0.005 0.000 0.276 244 E C -0.776 175.829 176.600 0.008 0.000 0.974 244 E CA -0.928 55.483 56.400 0.018 0.000 0.815 244 E CB 1.458 31.186 29.700 0.047 0.000 1.119 244 E HN 0.335 nan 8.360 nan 0.000 0.393 245 L N 4.480 125.714 121.223 0.018 0.000 2.265 245 L HA 0.326 4.669 4.340 0.005 0.000 0.289 245 L C -1.273 175.666 176.870 0.116 0.000 1.033 245 L CA -0.659 54.203 54.840 0.037 0.000 0.814 245 L CB 0.508 42.563 42.059 -0.007 0.000 1.203 245 L HN 0.670 nan 8.230 nan 0.000 0.423 246 W N 7.941 129.241 121.300 -0.000 0.000 2.335 246 W HA 0.559 5.222 4.660 0.005 0.000 0.307 246 W C -1.111 175.419 176.519 0.019 0.000 1.117 246 W CA -0.481 56.869 57.345 0.009 0.000 1.228 246 W CB 0.801 30.265 29.460 0.006 0.000 1.240 246 W HN 0.293 nan 8.180 nan 0.000 0.468 247 I N 6.570 126.656 120.570 -0.807 0.000 2.436 247 I HA 0.094 4.267 4.170 0.005 0.000 0.289 247 I C 0.180 175.465 176.117 -1.388 0.000 1.010 247 I CA -1.234 59.534 61.300 -0.886 0.000 1.098 247 I CB 1.358 39.130 38.000 -0.380 0.000 1.266 247 I HN 0.409 nan 8.210 nan 0.000 0.434 248 N N 8.529 126.351 118.700 -1.464 0.000 2.332 248 N HA -0.028 4.715 4.740 0.005 0.000 0.274 248 N C -1.738 173.462 175.510 -0.516 0.000 1.351 248 N CA -0.988 51.471 53.050 -0.985 0.000 0.875 248 N CB 0.738 38.958 38.487 -0.445 0.000 1.140 248 N HN 0.302 nan 8.380 nan 0.000 0.489 249 P HA -0.078 nan 4.420 nan 0.000 0.223 249 P C 0.838 178.042 177.300 -0.160 0.000 1.151 249 P CA 0.828 63.804 63.100 -0.207 0.000 0.787 249 P CB 0.322 31.956 31.700 -0.110 0.000 0.788 250 E N -0.221 119.889 120.200 -0.151 0.000 2.077 250 E HA -0.066 4.287 4.350 0.005 0.000 0.193 250 E C 0.094 176.572 176.600 -0.203 0.000 0.989 250 E CA 0.379 56.700 56.400 -0.132 0.000 0.800 250 E CB -0.131 29.516 29.700 -0.089 0.000 0.746 250 E HN -0.055 nan 8.360 nan 0.000 0.452 251 V N 2.458 122.174 119.914 -0.331 0.000 2.493 251 V HA -0.065 4.058 4.120 0.005 0.000 0.292 251 V C 0.958 176.825 176.094 -0.377 0.000 1.016 251 V CA 0.650 62.647 62.300 -0.504 0.000 1.097 251 V CB 0.902 32.056 31.823 -1.115 0.000 0.947 251 V HN 0.171 nan 8.190 nan 0.000 0.479 252 K N 1.891 122.133 120.400 -0.264 0.000 2.425 252 K HA 0.209 4.532 4.320 0.005 0.000 0.201 252 K C 0.348 176.892 176.600 -0.094 0.000 1.128 252 K CA 0.091 56.290 56.287 -0.147 0.000 1.000 252 K CB 0.521 32.959 32.500 -0.102 0.000 0.961 252 K HN 0.744 nan 8.250 nan 0.000 0.555 253 D N -0.031 120.295 120.400 -0.122 0.000 2.278 253 D HA 0.051 4.694 4.640 0.005 0.000 0.245 253 D C 0.604 176.917 176.300 0.022 0.000 1.052 253 D CA -0.460 53.541 54.000 0.003 0.000 0.834 253 D CB 1.126 41.950 40.800 0.041 0.000 1.194 253 D HN -0.173 nan 8.370 nan 0.000 0.481 254 F N 4.088 124.033 119.950 -0.008 0.000 2.087 254 F HA -0.256 4.274 4.527 0.005 0.000 0.299 254 F C 0.972 176.763 175.800 -0.015 0.000 1.100 254 F CA 1.613 59.615 58.000 0.003 0.000 1.226 254 F CB -0.355 38.472 39.000 -0.288 0.000 0.983 254 F HN 0.471 nan 8.300 nan 0.000 0.479 255 Y N -0.269 120.064 120.300 0.056 0.000 2.519 255 Y HA 0.018 4.571 4.550 0.005 0.000 0.311 255 Y C 1.476 177.339 175.900 -0.062 0.000 1.207 255 Y CA 0.312 58.382 58.100 -0.050 0.000 1.289 255 Y CB -0.649 37.845 38.460 0.055 0.000 1.059 255 Y HN 0.051 nan 8.280 nan 0.000 0.507 256 D N -1.017 119.364 120.400 -0.032 0.000 2.379 256 D HA 0.048 4.690 4.640 0.005 0.000 0.208 256 D C -0.094 176.102 176.300 -0.174 0.000 1.065 256 D CA 0.139 54.071 54.000 -0.113 0.000 0.848 256 D CB 0.032 40.712 40.800 -0.199 0.000 0.949 256 D HN 0.040 nan 8.370 nan 0.000 0.509 257 F N 1.360 121.234 119.950 -0.127 0.000 2.518 257 F HA 0.207 4.737 4.527 0.005 0.000 0.359 257 F C 1.499 177.287 175.800 -0.019 0.000 1.118 257 F CA 0.050 57.981 58.000 -0.114 0.000 1.287 257 F CB 0.746 39.681 39.000 -0.109 0.000 1.132 257 F HN -0.271 nan 8.300 nan 0.000 0.587 258 T N 0.500 115.198 114.554 0.240 0.000 2.896 258 T HA 0.336 4.689 4.350 0.005 0.000 0.297 258 T C 0.542 175.433 174.700 0.319 0.000 1.108 258 T CA -0.781 61.447 62.100 0.213 0.000 1.004 258 T CB 1.231 70.172 68.868 0.123 0.000 1.159 258 T HN 0.465 nan 8.240 nan 0.000 0.499 259 I N 0.929 121.672 120.570 0.289 0.000 2.399 259 I HA -0.132 4.041 4.170 0.005 0.000 0.254 259 I C 1.417 177.756 176.117 0.370 0.000 1.146 259 I CA 1.729 63.234 61.300 0.342 0.000 1.412 259 I CB -0.408 37.693 38.000 0.167 0.000 1.076 259 I HN 0.691 nan 8.210 nan 0.000 0.432 260 D N 0.178 120.728 120.400 0.251 0.000 2.347 260 D HA -0.102 4.541 4.640 0.005 0.000 0.215 260 D C 1.117 177.577 176.300 0.268 0.000 0.976 260 D CA 0.666 54.804 54.000 0.230 0.000 0.884 260 D CB -0.209 40.682 40.800 0.153 0.000 0.915 260 D HN 0.479 nan 8.370 nan 0.000 0.526 261 D N -0.178 120.309 120.400 0.145 0.000 2.349 261 D HA 0.009 4.652 4.640 0.005 0.000 0.224 261 D C -0.102 176.006 176.300 -0.321 0.000 1.029 261 D CA 0.266 54.210 54.000 -0.092 0.000 0.879 261 D CB 0.208 40.811 40.800 -0.327 0.000 0.906 261 D HN 0.171 nan 8.370 nan 0.000 0.528 262 F N 0.542 120.713 119.950 0.369 0.000 2.507 262 F HA 0.424 4.953 4.527 0.004 0.000 0.325 262 F C 0.352 176.462 175.800 0.518 0.000 1.116 262 F CA -0.869 57.355 58.000 0.372 0.000 0.930 262 F CB 1.807 40.994 39.000 0.311 0.000 1.146 262 F HN -0.545 nan 8.300 nan 0.000 0.447 263 K N 3.581 124.346 120.400 0.610 0.000 2.565 263 K HA 0.467 4.790 4.320 0.005 0.000 0.249 263 K C -1.375 175.273 176.600 0.080 0.000 0.958 263 K CA -0.508 56.014 56.287 0.390 0.000 0.806 263 K CB 2.164 34.850 32.500 0.310 0.000 1.194 263 K HN 0.568 nan 8.250 nan 0.000 0.434 264 L N 4.825 125.866 121.223 -0.303 0.000 2.281 264 L HA 0.380 4.723 4.340 0.005 0.000 0.285 264 L C -0.642 176.150 176.870 -0.130 0.000 1.074 264 L CA -0.782 53.796 54.840 -0.436 0.000 0.817 264 L CB 0.630 42.041 42.059 -1.080 0.000 1.168 264 L HN 0.498 nan 8.230 nan 0.000 0.434 265 I N 4.216 124.756 120.570 -0.049 0.000 2.336 265 I HA 0.216 4.389 4.170 0.005 0.000 0.292 265 I C 0.892 177.025 176.117 0.026 0.000 0.991 265 I CA 0.001 61.305 61.300 0.007 0.000 1.227 265 I CB 0.946 38.962 38.000 0.025 0.000 1.366 265 I HN 0.614 nan 8.210 nan 0.000 0.466 266 N N 4.124 122.846 118.700 0.036 0.000 2.754 266 N HA -0.285 4.458 4.740 0.005 0.000 0.248 266 N C -0.748 174.815 175.510 0.088 0.000 1.093 266 N CA 0.169 53.240 53.050 0.036 0.000 0.699 266 N CB -0.506 37.998 38.487 0.028 0.000 1.016 266 N HN 0.516 nan 8.380 nan 0.000 0.552 267 Y N 2.002 122.270 120.300 -0.052 0.000 2.613 267 Y HA 0.292 4.845 4.550 0.005 0.000 0.354 267 Y C 0.071 175.972 175.900 0.003 0.000 1.063 267 Y CA -0.160 57.922 58.100 -0.029 0.000 1.384 267 Y CB -0.067 38.346 38.460 -0.079 0.000 1.199 267 Y HN -0.043 nan 8.280 nan 0.000 0.517 268 K N 6.494 126.803 120.400 -0.151 0.000 2.201 268 K HA 0.311 4.634 4.320 0.005 0.000 0.278 268 K C -0.553 175.722 176.600 -0.541 0.000 1.027 268 K CA -0.453 55.478 56.287 -0.592 0.000 0.909 268 K CB 0.728 32.766 32.500 -0.770 0.000 1.062 268 K HN 0.757 nan 8.250 nan 0.000 0.465 269 H N -0.484 118.205 119.070 -0.635 0.000 2.990 269 H HA 0.442 5.002 4.556 0.006 0.000 0.336 269 H C -0.274 175.064 175.328 0.016 0.000 1.306 269 H CA -1.209 54.728 56.048 -0.184 0.000 1.118 269 H CB 0.732 30.225 29.762 -0.448 0.000 1.856 269 H HN 0.688 nan 8.280 nan 0.000 0.538 270 G N -0.096 108.902 108.800 0.330 0.000 2.563 270 G HA2 0.151 4.114 3.960 0.005 0.000 0.283 270 G HA3 0.151 4.114 3.960 0.005 0.000 0.283 270 G C -0.364 174.652 174.900 0.194 0.000 1.309 270 G CA -0.460 44.775 45.100 0.224 0.000 1.022 270 G HN 0.609 nan 8.290 nan 0.000 0.501 271 D N -0.279 120.190 120.400 0.116 0.000 2.368 271 D HA 0.133 4.776 4.640 0.005 0.000 0.240 271 D C 0.689 177.046 176.300 0.095 0.000 1.169 271 D CA 0.066 54.123 54.000 0.094 0.000 0.906 271 D CB 0.930 41.755 40.800 0.042 0.000 1.187 271 D HN 0.309 nan 8.370 nan 0.000 0.435 272 K N 0.819 121.262 120.400 0.071 0.000 2.414 272 K HA 0.109 4.432 4.320 0.005 0.000 0.272 272 K C -1.046 175.549 176.600 -0.009 0.000 0.993 272 K CA -0.219 56.094 56.287 0.043 0.000 0.964 272 K CB 0.402 32.920 32.500 0.030 0.000 0.925 272 K HN 0.122 nan 8.250 nan 0.000 0.487 273 L N 4.656 125.856 121.223 -0.037 0.000 2.385 273 L HA 0.413 4.755 4.340 0.005 0.000 0.273 273 L C -0.539 176.115 176.870 -0.361 0.000 0.990 273 L CA -0.610 54.100 54.840 -0.216 0.000 0.821 273 L CB 1.594 43.521 42.059 -0.220 0.000 1.279 273 L HN 0.646 nan 8.230 nan 0.000 0.412 274 L N 3.790 124.743 121.223 -0.452 0.000 2.326 274 L HA 0.441 4.784 4.340 0.005 0.000 0.278 274 L C -1.147 175.338 176.870 -0.642 0.000 1.092 274 L CA -0.172 54.450 54.840 -0.363 0.000 0.810 274 L CB 0.734 42.670 42.059 -0.206 0.000 1.153 274 L HN 0.384 nan 8.230 nan 0.000 0.439 275 F N 1.281 121.177 119.950 -0.090 0.000 2.579 275 F HA 0.280 4.809 4.527 0.004 0.000 0.325 275 F C 0.324 176.110 175.800 -0.023 0.000 1.162 275 F CA -0.744 57.136 58.000 -0.201 0.000 0.946 275 F CB 1.587 40.301 39.000 -0.476 0.000 1.211 275 F HN 0.411 nan 8.300 nan 0.000 0.447 276 E N 2.105 122.496 120.200 0.318 0.000 2.392 276 E HA 0.322 4.675 4.350 0.005 0.000 0.264 276 E C -0.834 176.061 176.600 0.493 0.000 1.024 276 E CA -0.327 56.267 56.400 0.323 0.000 0.903 276 E CB 1.376 31.198 29.700 0.204 0.000 0.963 276 E HN 0.506 nan 8.360 nan 0.000 0.432 277 V N 2.527 122.616 119.914 0.291 0.000 2.439 277 V HA 0.654 4.777 4.120 0.005 0.000 0.282 277 V C -0.437 175.713 176.094 0.093 0.000 1.039 277 V CA -0.297 62.116 62.300 0.188 0.000 0.913 277 V CB 1.031 32.928 31.823 0.123 0.000 0.983 277 V HN 0.704 nan 8.190 nan 0.000 0.460 278 A N 6.596 129.297 122.820 -0.199 0.000 2.289 278 A HA 0.732 5.055 4.320 0.005 0.000 0.298 278 A C 0.133 177.666 177.584 -0.084 0.000 1.208 278 A CA 0.054 51.826 52.037 -0.441 0.000 0.845 278 A CB 0.831 19.117 19.000 -1.190 0.000 1.125 278 A HN 2.039 nan 8.150 nan 0.000 0.517 279 V N 0.000 119.897 119.914 -0.029 0.000 2.409 279 V HA 0.000 4.123 4.120 0.005 0.000 0.244 279 V CA 0.000 62.389 62.300 0.148 0.000 1.235 279 V CB 0.000 31.718 31.823 -0.175 0.000 1.184 279 V HN 0.000 nan 8.190 nan 0.000 0.556