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 3kli_1_A DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE LEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKNSTR WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLYTPDQK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDICKL VGKLNWASQI YPGIKVRQLS KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWYQLE KEPIVGAETF YVDGAANRET DATA SEQUENCE KLGKAGYVTN KGRQKVVPLT NTTNQKTELQ AIYLALQDSG LEVNIVTDSQ DATA SEQUENCE YALGIIQAQP DKSESELVNQ IIEQLIKKEK VYLAWVPAHK GIGGNEQVDK DATA SEQUENCE L 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.350 177.300 0.083 0.000 1.155 1 P CA 0.000 63.131 63.100 0.052 0.000 0.800 1 P CB 0.000 31.726 31.700 0.043 0.000 0.726 2 I N 1.083 121.700 120.570 0.077 0.000 2.769 2 I HA 0.028 4.194 4.170 -0.007 0.000 0.285 2 I C 1.120 177.299 176.117 0.102 0.000 1.173 2 I CA 0.402 61.757 61.300 0.092 0.000 1.389 2 I CB 0.253 38.298 38.000 0.075 0.000 1.404 2 I HN 0.418 nan 8.210 nan 0.000 0.544 3 S N 9.015 124.798 115.700 0.138 0.000 2.563 3 S HA 0.117 4.582 4.470 -0.007 0.000 0.284 3 S C -1.299 173.401 174.600 0.167 0.000 1.331 3 S CA -0.956 57.354 58.200 0.184 0.000 1.047 3 S CB 0.581 63.924 63.200 0.237 0.000 0.859 3 S HN 0.545 nan 8.310 nan 0.000 0.514 4 P HA 0.250 nan 4.420 nan 0.000 0.249 4 P C -0.287 177.158 177.300 0.242 0.000 1.583 4 P CA -0.248 62.928 63.100 0.127 0.000 0.988 4 P CB -0.192 31.506 31.700 -0.003 0.000 1.530 5 I N 0.309 121.067 120.570 0.314 0.000 2.396 5 I HA 0.176 4.342 4.170 -0.007 0.000 0.292 5 I C 0.505 176.723 176.117 0.169 0.000 0.999 5 I CA -1.365 60.118 61.300 0.304 0.000 1.310 5 I CB 0.684 38.812 38.000 0.215 0.000 1.404 5 I HN -0.138 nan 8.210 nan 0.000 0.496 6 E N 4.155 124.439 120.200 0.139 0.000 2.568 6 E HA 0.022 4.368 4.350 -0.007 0.000 0.262 6 E C -0.197 176.454 176.600 0.085 0.000 0.961 6 E CA 0.356 56.815 56.400 0.098 0.000 0.945 6 E CB 0.232 29.980 29.700 0.080 0.000 0.924 6 E HN 0.694 nan 8.360 nan 0.000 0.467 7 T N -1.153 113.451 114.554 0.084 0.000 2.913 7 T HA 0.296 4.641 4.350 -0.007 0.000 0.287 7 T C 0.125 174.874 174.700 0.083 0.000 1.008 7 T CA -1.033 61.119 62.100 0.087 0.000 1.067 7 T CB 1.082 70.003 68.868 0.088 0.000 0.996 7 T HN 0.103 nan 8.240 nan 0.000 0.513 8 V N 5.195 125.166 119.914 0.095 0.000 2.408 8 V HA 0.293 4.409 4.120 -0.007 0.000 0.267 8 V C -1.734 174.426 176.094 0.110 0.000 1.047 8 V CA -1.807 60.553 62.300 0.101 0.000 0.937 8 V CB 0.476 32.374 31.823 0.125 0.000 0.999 8 V HN 0.846 nan 8.190 nan 0.000 0.472 9 P HA 0.108 nan 4.420 nan 0.000 0.261 9 P C -0.617 176.716 177.300 0.056 0.000 1.203 9 P CA 0.329 63.474 63.100 0.074 0.000 0.767 9 P CB 0.868 32.600 31.700 0.053 0.000 0.785 10 V N 4.860 124.805 119.914 0.051 0.000 2.769 10 V HA 0.504 4.619 4.120 -0.007 0.000 0.312 10 V C 0.475 176.556 176.094 -0.021 0.000 1.058 10 V CA -0.560 61.695 62.300 -0.075 0.000 0.952 10 V CB 2.118 33.770 31.823 -0.285 0.000 1.019 10 V HN 0.474 nan 8.190 nan 0.000 0.445 11 K N 2.156 122.507 120.400 -0.081 0.000 2.480 11 K HA 0.691 5.007 4.320 -0.007 0.000 0.258 11 K C -1.542 175.117 176.600 0.099 0.000 0.990 11 K CA -0.863 55.474 56.287 0.083 0.000 0.857 11 K CB 2.583 35.096 32.500 0.021 0.000 1.384 11 K HN 0.402 nan 8.250 nan 0.000 0.446 12 L N 1.893 123.195 121.223 0.132 0.000 2.379 12 L HA 0.337 4.672 4.340 -0.007 0.000 0.269 12 L C 0.114 176.987 176.870 0.005 0.000 1.084 12 L CA -0.652 54.227 54.840 0.064 0.000 0.802 12 L CB 0.798 42.793 42.059 -0.106 0.000 1.175 12 L HN 0.381 nan 8.230 nan 0.000 0.448 13 K N 3.053 123.452 120.400 -0.002 0.000 2.524 13 K HA 0.030 4.346 4.320 -0.007 0.000 0.279 13 K C -2.165 174.428 176.600 -0.011 0.000 0.993 13 K CA -1.159 55.119 56.287 -0.014 0.000 1.030 13 K CB -0.223 32.274 32.500 -0.006 0.000 0.891 13 K HN 0.336 nan 8.250 nan 0.000 0.488 14 P HA -0.161 nan 4.420 nan 0.000 0.261 14 P C 0.728 178.029 177.300 0.001 0.000 1.183 14 P CA 0.994 64.091 63.100 -0.004 0.000 0.761 14 P CB 0.748 32.443 31.700 -0.008 0.000 0.785 15 G N 2.993 111.797 108.800 0.007 0.000 2.579 15 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.222 15 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.222 15 G C 0.376 175.284 174.900 0.013 0.000 1.201 15 G CA 0.141 45.248 45.100 0.012 0.000 0.710 15 G HN 0.500 nan 8.290 nan 0.000 0.516 16 M N 1.064 120.667 119.600 0.005 0.000 2.219 16 M HA 0.481 4.956 4.480 -0.007 0.000 0.307 16 M C 0.171 176.462 176.300 -0.014 0.000 1.116 16 M CA 0.462 55.763 55.300 0.002 0.000 1.181 16 M CB 0.454 33.053 32.600 -0.002 0.000 1.410 16 M HN 0.385 nan 8.290 nan 0.000 0.454 17 D N -0.268 120.130 120.400 -0.004 0.000 2.523 17 D HA 0.491 5.127 4.640 -0.007 0.000 0.236 17 D C -0.410 175.857 176.300 -0.054 0.000 1.094 17 D CA -0.236 53.763 54.000 -0.003 0.000 0.942 17 D CB 1.517 42.391 40.800 0.124 0.000 1.447 17 D HN 0.665 nan 8.370 nan 0.000 0.479 18 G N 0.862 109.551 108.800 -0.185 0.000 2.647 18 G HA2 0.238 4.193 3.960 -0.007 0.000 0.234 18 G HA3 0.238 4.193 3.960 -0.007 0.000 0.234 18 G C -2.123 172.868 174.900 0.151 0.000 1.252 18 G CA -0.674 44.207 45.100 -0.365 0.000 0.846 18 G HN 0.449 nan 8.290 nan 0.000 0.589 19 P HA 0.198 nan 4.420 nan 0.000 0.271 19 P C -0.199 177.282 177.300 0.301 0.000 1.216 19 P CA -0.230 62.993 63.100 0.205 0.000 0.771 19 P CB 1.530 33.333 31.700 0.172 0.000 0.864 20 K N 1.182 121.693 120.400 0.186 0.000 2.373 20 K HA 0.144 4.460 4.320 -0.007 0.000 0.200 20 K C 0.346 176.981 176.600 0.058 0.000 1.054 20 K CA -0.253 56.105 56.287 0.118 0.000 1.065 20 K CB 0.158 32.696 32.500 0.063 0.000 0.886 20 K HN 0.268 nan 8.250 nan 0.000 0.546 21 V N 3.096 123.042 119.914 0.053 0.000 2.790 21 V HA -0.174 3.942 4.120 -0.007 0.000 0.304 21 V C 0.426 176.502 176.094 -0.029 0.000 1.142 21 V CA 0.934 63.232 62.300 -0.004 0.000 1.282 21 V CB -0.313 31.506 31.823 -0.008 0.000 0.877 21 V HN 0.144 nan 8.190 nan 0.000 0.504 22 K N 4.434 124.782 120.400 -0.086 0.000 2.324 22 K HA 0.510 4.826 4.320 -0.007 0.000 0.253 22 K C -0.321 176.146 176.600 -0.221 0.000 0.932 22 K CA -0.729 55.496 56.287 -0.102 0.000 0.799 22 K CB 2.065 34.524 32.500 -0.068 0.000 1.154 22 K HN 0.825 nan 8.250 nan 0.000 0.425 23 Q N 1.344 121.014 119.800 -0.217 0.000 2.180 23 Q HA 0.514 4.850 4.340 -0.007 0.000 0.241 23 Q C -0.980 174.890 176.000 -0.216 0.000 0.970 23 Q CA -0.920 54.654 55.803 -0.382 0.000 0.919 23 Q CB 0.756 29.324 28.738 -0.282 0.000 1.222 23 Q HN 0.518 nan 8.270 nan 0.000 0.482 24 W N -1.202 120.060 121.300 -0.064 0.000 2.578 24 W HA 0.663 5.318 4.660 -0.007 0.000 0.346 24 W C -2.778 173.688 176.519 -0.089 0.000 1.075 24 W CA -3.159 54.150 57.345 -0.060 0.000 1.233 24 W CB -1.078 28.357 29.460 -0.042 0.000 1.358 24 W HN 0.458 nan 8.180 nan 0.000 0.574 25 P HA -0.083 nan 4.420 nan 0.000 0.266 25 P C 0.401 177.730 177.300 0.048 0.000 1.193 25 P CA -0.080 63.064 63.100 0.074 0.000 0.770 25 P CB 0.783 32.505 31.700 0.037 0.000 0.836 26 L N 1.525 122.745 121.223 -0.004 0.000 2.985 26 L HA 0.344 4.679 4.340 -0.007 0.000 0.177 26 L C 0.429 177.267 176.870 -0.054 0.000 1.387 26 L CA 1.466 56.286 54.840 -0.034 0.000 0.982 26 L CB -0.317 41.707 42.059 -0.058 0.000 1.376 26 L HN 0.320 nan 8.230 nan 0.000 0.603 27 T N -0.865 113.642 114.554 -0.077 0.000 2.900 27 T HA 0.169 4.515 4.350 -0.007 0.000 0.303 27 T C 0.495 175.128 174.700 -0.112 0.000 1.142 27 T CA -0.514 61.529 62.100 -0.096 0.000 1.007 27 T CB 2.613 71.405 68.868 -0.125 0.000 1.156 27 T HN 0.227 nan 8.240 nan 0.000 0.490 28 E N 0.590 120.730 120.200 -0.099 0.000 2.110 28 E HA -0.185 4.160 4.350 -0.007 0.000 0.193 28 E C 1.463 177.985 176.600 -0.131 0.000 0.988 28 E CA 1.198 57.543 56.400 -0.093 0.000 0.804 28 E CB 0.209 29.867 29.700 -0.070 0.000 0.745 28 E HN 0.458 nan 8.360 nan 0.000 0.458 29 E N 0.468 120.554 120.200 -0.191 0.000 2.150 29 E HA -0.134 4.212 4.350 -0.007 0.000 0.193 29 E C 1.857 178.225 176.600 -0.388 0.000 0.985 29 E CA 0.845 57.076 56.400 -0.282 0.000 0.814 29 E CB 0.074 29.556 29.700 -0.363 0.000 0.752 29 E HN 0.281 nan 8.360 nan 0.000 0.466 30 K N 0.268 120.449 120.400 -0.366 0.000 2.044 30 K HA 0.078 4.394 4.320 -0.007 0.000 0.204 30 K C 2.253 178.764 176.600 -0.148 0.000 1.049 30 K CA 0.618 56.719 56.287 -0.310 0.000 0.945 30 K CB -0.083 32.277 32.500 -0.233 0.000 0.724 30 K HN 0.067 nan 8.250 nan 0.000 0.440 31 I N 1.533 122.039 120.570 -0.107 0.000 2.657 31 I HA -0.255 3.910 4.170 -0.007 0.000 0.261 31 I C 2.262 178.355 176.117 -0.040 0.000 1.212 31 I CA 1.017 62.285 61.300 -0.053 0.000 1.453 31 I CB -0.117 37.855 38.000 -0.046 0.000 1.092 31 I HN 0.106 nan 8.210 nan 0.000 0.452 32 K N 1.385 121.743 120.400 -0.070 0.000 2.202 32 K HA 0.122 4.438 4.320 -0.007 0.000 0.201 32 K C 2.075 178.656 176.600 -0.031 0.000 1.051 32 K CA 1.071 57.330 56.287 -0.047 0.000 0.977 32 K CB -0.072 32.391 32.500 -0.062 0.000 0.792 32 K HN 0.136 nan 8.250 nan 0.000 0.469 33 A N 1.354 124.134 122.820 -0.067 0.000 1.877 33 A HA -0.096 4.219 4.320 -0.007 0.000 0.216 33 A C 1.959 179.572 177.584 0.048 0.000 1.186 33 A CA 1.269 53.298 52.037 -0.013 0.000 0.620 33 A CB -0.702 18.261 19.000 -0.061 0.000 0.822 33 A HN 0.273 nan 8.150 nan 0.000 0.443 34 L N -0.029 121.224 121.223 0.050 0.000 1.990 34 L HA -0.192 4.144 4.340 -0.007 0.000 0.213 34 L C 2.697 179.641 176.870 0.123 0.000 1.072 34 L CA 1.893 56.797 54.840 0.106 0.000 0.755 34 L CB -1.457 40.671 42.059 0.115 0.000 0.889 34 L HN 0.286 nan 8.230 nan 0.000 0.432 35 V N -0.037 119.934 119.914 0.095 0.000 2.380 35 V HA -0.296 3.820 4.120 -0.007 0.000 0.251 35 V C 2.581 178.723 176.094 0.081 0.000 1.063 35 V CA 2.031 64.391 62.300 0.100 0.000 1.055 35 V CB -0.580 31.278 31.823 0.058 0.000 0.657 35 V HN 0.416 nan 8.190 nan 0.000 0.455 36 E N 0.368 120.604 120.200 0.060 0.000 2.072 36 E HA -0.113 4.233 4.350 -0.007 0.000 0.190 36 E C 1.996 178.623 176.600 0.045 0.000 0.982 36 E CA 1.246 57.675 56.400 0.047 0.000 0.803 36 E CB -0.284 29.443 29.700 0.045 0.000 0.755 36 E HN 0.590 nan 8.360 nan 0.000 0.453 37 I N -0.058 120.550 120.570 0.063 0.000 2.208 37 I HA -0.327 3.839 4.170 -0.007 0.000 0.245 37 I C 2.180 178.314 176.117 0.028 0.000 1.097 37 I CA 0.853 62.187 61.300 0.056 0.000 1.363 37 I CB -0.365 37.689 38.000 0.090 0.000 1.051 37 I HN 0.267 nan 8.210 nan 0.000 0.413 38 C N 0.712 120.040 119.300 0.046 0.000 2.448 38 C HA -0.080 4.376 4.460 -0.007 0.000 0.280 38 C C 3.034 177.947 174.990 -0.129 0.000 1.398 38 C CA 1.528 60.517 59.018 -0.048 0.000 1.774 38 C CB -1.181 26.624 27.740 0.108 0.000 1.888 38 C HN 0.620 nan 8.230 nan 0.000 0.519 39 T N -1.105 113.433 114.554 -0.027 0.000 3.023 39 T HA -0.118 4.227 4.350 -0.007 0.000 0.266 39 T C 1.476 176.150 174.700 -0.044 0.000 1.093 39 T CA 1.610 63.693 62.100 -0.029 0.000 1.129 39 T CB -0.144 68.729 68.868 0.009 0.000 0.899 39 T HN 0.532 nan 8.240 nan 0.000 0.491 40 E N 1.536 121.713 120.200 -0.039 0.000 2.086 40 E HA 0.120 4.466 4.350 -0.007 0.000 0.190 40 E C 1.916 178.476 176.600 -0.066 0.000 0.975 40 E CA 0.779 57.153 56.400 -0.044 0.000 0.813 40 E CB -0.657 29.024 29.700 -0.031 0.000 0.768 40 E HN 0.546 nan 8.360 nan 0.000 0.457 41 L N 0.507 121.683 121.223 -0.077 0.000 2.418 41 L HA 0.099 4.435 4.340 -0.007 0.000 0.218 41 L C 2.371 179.178 176.870 -0.106 0.000 1.125 41 L CA 0.970 55.767 54.840 -0.072 0.000 0.835 41 L CB -0.204 41.837 42.059 -0.030 0.000 0.953 41 L HN 0.268 nan 8.230 nan 0.000 0.454 42 E N 0.472 120.573 120.200 -0.164 0.000 2.371 42 E HA -0.201 4.145 4.350 -0.007 0.000 0.194 42 E C 1.993 178.542 176.600 -0.085 0.000 1.012 42 E CA 0.316 56.615 56.400 -0.168 0.000 0.860 42 E CB 0.385 29.950 29.700 -0.225 0.000 0.811 42 E HN 0.132 nan 8.360 nan 0.000 0.502 43 K N 1.219 121.579 120.400 -0.066 0.000 2.002 43 K HA -0.185 4.130 4.320 -0.007 0.000 0.209 43 K C 1.704 178.283 176.600 -0.034 0.000 1.048 43 K CA 2.018 58.279 56.287 -0.044 0.000 0.930 43 K CB 0.011 32.485 32.500 -0.042 0.000 0.714 43 K HN 0.050 nan 8.250 nan 0.000 0.438 44 E N -1.960 118.222 120.200 -0.031 0.000 2.028 44 E HA 0.115 4.460 4.350 -0.007 0.000 0.190 44 E C 1.189 177.789 176.600 0.000 0.000 0.984 44 E CA 1.487 57.877 56.400 -0.016 0.000 0.800 44 E CB 0.037 29.729 29.700 -0.013 0.000 0.758 44 E HN 0.494 nan 8.360 nan 0.000 0.448 45 G N -1.095 107.711 108.800 0.009 0.000 3.288 45 G HA2 -0.118 3.838 3.960 -0.007 0.000 0.219 45 G HA3 -0.118 3.838 3.960 -0.007 0.000 0.219 45 G C 0.893 175.820 174.900 0.045 0.000 0.944 45 G CA 0.014 45.124 45.100 0.017 0.000 0.854 45 G HN -0.071 nan 8.290 nan 0.000 0.632 46 K N 0.511 120.962 120.400 0.085 0.000 2.032 46 K HA 0.017 4.333 4.320 -0.007 0.000 0.209 46 K C 1.547 178.186 176.600 0.064 0.000 1.048 46 K CA 1.751 58.147 56.287 0.181 0.000 0.927 46 K CB -0.327 32.425 32.500 0.421 0.000 0.712 46 K HN 0.819 nan 8.250 nan 0.000 0.441 47 I N -3.464 117.065 120.570 -0.068 0.000 3.108 47 I HA 0.466 4.632 4.170 -0.007 0.000 0.312 47 I C -0.479 175.541 176.117 -0.161 0.000 1.095 47 I CA -0.906 60.270 61.300 -0.207 0.000 1.000 47 I CB 2.489 40.230 38.000 -0.432 0.000 1.229 47 I HN -0.272 nan 8.210 nan 0.000 0.454 48 S N 0.439 116.062 115.700 -0.128 0.000 2.651 48 S HA 0.522 4.987 4.470 -0.007 0.000 0.279 48 S C -1.394 173.267 174.600 0.100 0.000 1.148 48 S CA -0.996 57.179 58.200 -0.041 0.000 0.837 48 S CB 2.059 65.255 63.200 -0.006 0.000 1.138 48 S HN 0.731 nan 8.310 nan 0.000 0.478 49 K N 0.914 121.407 120.400 0.155 0.000 2.182 49 K HA 0.817 5.133 4.320 -0.007 0.000 0.262 49 K C -1.283 175.329 176.600 0.020 0.000 0.957 49 K CA -0.515 55.883 56.287 0.185 0.000 0.842 49 K CB 0.991 33.618 32.500 0.212 0.000 1.099 49 K HN 0.519 nan 8.250 nan 0.000 0.438 50 I N 1.067 121.606 120.570 -0.051 0.000 2.722 50 I HA 0.374 4.539 4.170 -0.007 0.000 0.292 50 I C -0.605 175.454 176.117 -0.096 0.000 1.267 50 I CA -0.926 60.338 61.300 -0.060 0.000 1.036 50 I CB 2.756 40.732 38.000 -0.041 0.000 1.281 50 I HN 0.991 nan 8.210 nan 0.000 0.423 51 G N 5.643 114.394 108.800 -0.081 0.000 4.379 51 G HA2 0.608 4.563 3.960 -0.007 0.000 0.243 51 G HA3 0.608 4.563 3.960 -0.007 0.000 0.243 51 G C -2.461 172.399 174.900 -0.066 0.000 1.009 51 G CA -0.292 44.755 45.100 -0.088 0.000 0.646 51 G HN 0.557 nan 8.290 nan 0.000 0.475 52 P HA 0.302 nan 4.420 nan 0.000 0.531 52 P C 0.244 177.516 177.300 -0.046 0.000 0.844 52 P CA 0.228 63.300 63.100 -0.047 0.000 2.482 52 P CB 1.385 33.062 31.700 -0.038 0.000 1.141 53 E N -0.102 120.072 120.200 -0.043 0.000 2.758 53 E HA 0.201 4.547 4.350 -0.007 0.000 0.215 53 E C 0.007 176.581 176.600 -0.043 0.000 0.985 53 E CA -0.130 56.245 56.400 -0.042 0.000 1.102 53 E CB 0.137 29.821 29.700 -0.028 0.000 1.042 53 E HN 0.061 nan 8.360 nan 0.000 0.480 54 N N 1.720 120.395 118.700 -0.043 0.000 2.406 54 N HA 0.112 4.848 4.740 -0.007 0.000 0.251 54 N C -2.179 173.277 175.510 -0.091 0.000 1.069 54 N CA -1.422 51.613 53.050 -0.025 0.000 0.947 54 N CB 1.122 39.610 38.487 0.001 0.000 1.111 54 N HN -0.049 nan 8.380 nan 0.000 0.497 55 P HA 0.236 nan 4.420 nan 0.000 0.288 55 P C -1.136 175.856 177.300 -0.513 0.000 1.682 55 P CA -0.049 62.827 63.100 -0.374 0.000 1.270 55 P CB -0.009 31.420 31.700 -0.452 0.000 1.596 56 Y N -0.515 119.798 120.300 0.021 0.000 2.630 56 Y HA 0.664 5.210 4.550 -0.007 0.000 0.337 56 Y C 0.773 176.700 175.900 0.046 0.000 1.051 56 Y CA -0.754 57.378 58.100 0.053 0.000 1.121 56 Y CB 1.605 40.127 38.460 0.103 0.000 1.299 56 Y HN -0.164 nan 8.280 nan 0.000 0.498 57 N N -0.906 117.943 118.700 0.249 0.000 3.185 57 N HA 0.403 5.138 4.740 -0.007 0.000 0.238 57 N C -2.006 173.611 175.510 0.178 0.000 1.451 57 N CA -0.284 52.871 53.050 0.175 0.000 0.888 57 N CB 2.282 40.822 38.487 0.088 0.000 1.413 57 N HN 0.769 nan 8.380 nan 0.000 0.511 58 T N -1.147 113.505 114.554 0.163 0.000 2.932 58 T HA 0.563 4.909 4.350 -0.007 0.000 0.318 58 T C -3.193 171.524 174.700 0.028 0.000 1.265 58 T CA -1.217 60.935 62.100 0.088 0.000 1.036 58 T CB 1.953 70.851 68.868 0.050 0.000 1.209 58 T HN 0.140 nan 8.240 nan 0.000 0.484 59 P HA 0.387 nan 4.420 nan 0.000 0.267 59 P C -0.762 176.548 177.300 0.018 0.000 1.200 59 P CA -0.379 62.714 63.100 -0.012 0.000 0.772 59 P CB 0.528 32.266 31.700 0.063 0.000 0.855 60 V N 3.084 122.986 119.914 -0.020 0.000 2.914 60 V HA 0.606 4.722 4.120 -0.007 0.000 0.314 60 V C -0.497 175.536 176.094 -0.101 0.000 1.084 60 V CA -0.376 61.925 62.300 0.002 0.000 0.963 60 V CB 1.656 33.506 31.823 0.045 0.000 1.025 60 V HN 0.376 nan 8.190 nan 0.000 0.432 61 F N 0.810 120.765 119.950 0.008 0.000 2.628 61 F HA 0.743 5.266 4.527 -0.007 0.000 0.309 61 F C -0.093 175.756 175.800 0.080 0.000 1.108 61 F CA -0.496 57.537 58.000 0.055 0.000 0.971 61 F CB 2.167 41.197 39.000 0.049 0.000 1.279 61 F HN 0.578 nan 8.300 nan 0.000 0.441 62 A N 4.606 127.594 122.820 0.281 0.000 2.363 62 A HA 0.724 5.039 4.320 -0.007 0.000 0.296 62 A C -1.052 176.767 177.584 0.392 0.000 1.237 62 A CA -0.415 51.789 52.037 0.279 0.000 0.773 62 A CB 0.604 19.711 19.000 0.177 0.000 1.153 62 A HN 0.813 nan 8.150 nan 0.000 0.473 63 I N 1.826 122.614 120.570 0.363 0.000 3.842 63 I HA 0.723 4.889 4.170 -0.007 0.000 0.273 63 I C -0.291 175.985 176.117 0.265 0.000 1.348 63 I CA -0.960 60.536 61.300 0.325 0.000 0.948 63 I CB 1.588 39.691 38.000 0.171 0.000 1.534 63 I HN 0.717 nan 8.210 nan 0.000 0.656 64 K N 1.409 121.786 120.400 -0.039 0.000 2.546 64 K HA 0.429 4.745 4.320 -0.007 0.000 0.264 64 K C -1.602 174.833 176.600 -0.275 0.000 0.937 64 K CA -0.995 55.038 56.287 -0.423 0.000 0.833 64 K CB 1.456 33.217 32.500 -1.231 0.000 1.378 64 K HN 0.274 nan 8.250 nan 0.000 0.432 65 K N 1.824 122.064 120.400 -0.266 0.000 2.249 65 K HA 0.128 4.444 4.320 -0.007 0.000 0.280 65 K C -0.208 176.284 176.600 -0.179 0.000 1.033 65 K CA -0.509 55.679 56.287 -0.165 0.000 0.946 65 K CB 0.857 33.286 32.500 -0.117 0.000 1.005 65 K HN 0.588 nan 8.250 nan 0.000 0.469 66 K N 2.474 122.799 120.400 -0.125 0.000 3.025 66 K HA 0.015 4.331 4.320 -0.007 0.000 0.260 66 K C 0.301 176.847 176.600 -0.091 0.000 1.023 66 K CA 0.135 56.356 56.287 -0.109 0.000 1.194 66 K CB -0.044 32.406 32.500 -0.084 0.000 1.094 66 K HN 0.428 nan 8.250 nan 0.000 0.460 67 N N -0.175 118.464 118.700 -0.101 0.000 2.066 67 N HA 0.057 4.793 4.740 -0.007 0.000 0.232 67 N C -0.743 174.719 175.510 -0.080 0.000 1.316 67 N CA 0.157 53.162 53.050 -0.075 0.000 0.847 67 N CB 1.250 39.702 38.487 -0.058 0.000 1.165 67 N HN 0.026 nan 8.380 nan 0.000 0.471 68 S N -0.968 114.662 115.700 -0.116 0.000 2.596 68 S HA 0.293 4.758 4.470 -0.007 0.000 0.270 68 S C -0.556 173.931 174.600 -0.188 0.000 1.155 68 S CA -0.374 57.759 58.200 -0.112 0.000 0.827 68 S CB 1.871 65.023 63.200 -0.080 0.000 1.130 68 S HN -0.026 nan 8.310 nan 0.000 0.467 69 T N 2.185 116.656 114.554 -0.138 0.000 3.820 69 T HA 0.211 4.556 4.350 -0.007 0.000 0.224 69 T C 0.141 174.727 174.700 -0.189 0.000 0.869 69 T CA 0.249 62.250 62.100 -0.165 0.000 0.932 69 T CB -0.717 68.165 68.868 0.023 0.000 1.259 69 T HN 0.264 nan 8.240 nan 0.000 0.676 70 R N 0.908 121.199 120.500 -0.348 0.000 2.562 70 R HA 0.510 4.846 4.340 -0.007 0.000 0.298 70 R C -1.762 174.318 176.300 -0.367 0.000 0.961 70 R CA -0.852 55.132 56.100 -0.193 0.000 0.881 70 R CB 1.175 31.432 30.300 -0.071 0.000 1.159 70 R HN 0.290 nan 8.270 nan 0.000 0.450 71 W N 3.883 125.203 121.300 0.033 0.000 2.600 71 W HA 0.501 5.156 4.660 -0.007 0.000 0.325 71 W C -0.088 176.461 176.519 0.049 0.000 1.034 71 W CA -0.746 56.625 57.345 0.044 0.000 1.226 71 W CB 1.054 30.543 29.460 0.048 0.000 1.379 71 W HN 0.309 nan 8.180 nan 0.000 0.466 72 R N 2.644 123.287 120.500 0.238 0.000 2.664 72 R HA 0.441 4.777 4.340 -0.007 0.000 0.286 72 R C -0.361 176.050 176.300 0.186 0.000 0.967 72 R CA -1.051 55.154 56.100 0.174 0.000 0.933 72 R CB 1.457 31.826 30.300 0.116 0.000 1.146 72 R HN 0.542 nan 8.270 nan 0.000 0.468 73 K N 3.654 124.151 120.400 0.162 0.000 2.378 73 K HA 0.065 4.381 4.320 -0.007 0.000 0.288 73 K C -0.919 175.764 176.600 0.138 0.000 1.057 73 K CA -0.293 56.083 56.287 0.148 0.000 0.971 73 K CB 0.428 33.002 32.500 0.122 0.000 0.975 73 K HN 0.272 nan 8.250 nan 0.000 0.475 74 L N 6.261 127.575 121.223 0.152 0.000 2.257 74 L HA 0.250 4.585 4.340 -0.007 0.000 0.290 74 L C -1.090 175.818 176.870 0.063 0.000 1.044 74 L CA -0.350 54.558 54.840 0.112 0.000 0.810 74 L CB 1.554 43.677 42.059 0.108 0.000 1.193 74 L HN 0.352 nan 8.230 nan 0.000 0.425 75 V N 4.136 123.995 119.914 -0.092 0.000 2.350 75 V HA 0.222 4.338 4.120 -0.007 0.000 0.276 75 V C -0.243 175.614 176.094 -0.395 0.000 1.028 75 V CA -0.830 61.268 62.300 -0.337 0.000 0.860 75 V CB 1.386 32.784 31.823 -0.709 0.000 0.990 75 V HN 0.661 nan 8.190 nan 0.000 0.453 76 D N 3.530 123.797 120.400 -0.222 0.000 2.338 76 D HA 0.192 4.827 4.640 -0.007 0.000 0.255 76 D C 0.150 176.329 176.300 -0.203 0.000 1.237 76 D CA 0.140 54.057 54.000 -0.139 0.000 0.883 76 D CB 0.534 41.335 40.800 0.001 0.000 1.087 76 D HN 0.379 nan 8.370 nan 0.000 0.485 77 F N 2.411 122.398 119.950 0.062 0.000 2.695 77 F HA 0.262 4.785 4.527 -0.007 0.000 0.303 77 F C 2.022 177.878 175.800 0.094 0.000 1.091 77 F CA -0.288 57.770 58.000 0.097 0.000 1.300 77 F CB 0.080 39.159 39.000 0.131 0.000 1.071 77 F HN 0.343 nan 8.300 nan 0.000 0.578 78 R N 0.219 120.838 120.500 0.198 0.000 2.185 78 R HA -0.256 4.080 4.340 -0.007 0.000 0.247 78 R C 1.906 178.288 176.300 0.137 0.000 1.159 78 R CA 1.841 58.021 56.100 0.134 0.000 0.988 78 R CB -0.218 30.128 30.300 0.077 0.000 0.871 78 R HN 0.260 nan 8.270 nan 0.000 0.458 79 E N 0.840 121.133 120.200 0.155 0.000 2.033 79 E HA -0.123 4.223 4.350 -0.007 0.000 0.189 79 E C 1.760 178.463 176.600 0.171 0.000 0.979 79 E CA 0.611 57.094 56.400 0.138 0.000 0.802 79 E CB -0.216 29.556 29.700 0.119 0.000 0.763 79 E HN 0.120 nan 8.360 nan 0.000 0.449 80 L N 1.221 122.596 121.223 0.253 0.000 2.079 80 L HA -0.143 4.192 4.340 -0.007 0.000 0.210 80 L C 1.343 178.384 176.870 0.284 0.000 1.081 80 L CA 1.788 56.795 54.840 0.278 0.000 0.752 80 L CB -0.701 41.592 42.059 0.391 0.000 0.896 80 L HN 0.135 nan 8.230 nan 0.000 0.433 81 N N -0.171 118.686 118.700 0.262 0.000 2.520 81 N HA -0.135 4.600 4.740 -0.007 0.000 0.185 81 N C 1.512 177.084 175.510 0.103 0.000 1.068 81 N CA 0.927 54.072 53.050 0.160 0.000 0.911 81 N CB -0.137 38.406 38.487 0.093 0.000 0.961 81 N HN 0.518 nan 8.380 nan 0.000 0.446 82 K N 0.321 120.785 120.400 0.108 0.000 2.262 82 K HA 0.137 4.453 4.320 -0.007 0.000 0.200 82 K C 1.298 177.937 176.600 0.066 0.000 1.049 82 K CA 0.424 56.754 56.287 0.071 0.000 0.979 82 K CB 0.362 32.900 32.500 0.064 0.000 0.773 82 K HN 0.219 nan 8.250 nan 0.000 0.474 83 R N 0.147 120.699 120.500 0.087 0.000 2.397 83 R HA 0.155 4.491 4.340 -0.007 0.000 0.241 83 R C 0.187 176.543 176.300 0.093 0.000 0.914 83 R CA 0.088 56.223 56.100 0.059 0.000 1.071 83 R CB -0.030 30.284 30.300 0.023 0.000 1.116 83 R HN -0.155 nan 8.270 nan 0.000 0.524 84 T N 3.466 118.125 114.554 0.174 0.000 2.897 84 T HA 0.091 4.437 4.350 -0.007 0.000 0.294 84 T C 0.111 174.860 174.700 0.081 0.000 1.004 84 T CA -0.345 61.906 62.100 0.252 0.000 1.106 84 T CB 1.415 70.548 68.868 0.441 0.000 0.949 84 T HN 0.279 nan 8.240 nan 0.000 0.520 85 Q N 2.469 122.254 119.800 -0.024 0.000 2.369 85 Q HA 0.054 4.390 4.340 -0.007 0.000 0.295 85 Q C -0.765 175.092 176.000 -0.239 0.000 1.075 85 Q CA -0.289 55.403 55.803 -0.185 0.000 0.941 85 Q CB 0.297 28.830 28.738 -0.341 0.000 1.260 85 Q HN 0.388 nan 8.270 nan 0.000 0.417 86 D N 1.718 122.010 120.400 -0.179 0.000 2.443 86 D HA 0.127 4.763 4.640 -0.007 0.000 0.239 86 D C -0.868 175.266 176.300 -0.278 0.000 1.136 86 D CA 0.344 54.284 54.000 -0.101 0.000 0.879 86 D CB 0.239 41.024 40.800 -0.025 0.000 1.195 86 D HN 0.345 nan 8.370 nan 0.000 0.443 87 F N 0.972 120.866 119.950 -0.094 0.000 2.443 87 F HA 0.223 4.746 4.527 -0.007 0.000 0.335 87 F C 0.604 176.419 175.800 0.025 0.000 1.104 87 F CA -1.287 56.682 58.000 -0.052 0.000 1.013 87 F CB 0.878 39.794 39.000 -0.140 0.000 1.136 87 F HN 0.270 nan 8.300 nan 0.000 0.470 88 W N 4.467 125.796 121.300 0.048 0.000 2.381 88 W HA 0.117 4.773 4.660 -0.008 0.000 0.321 88 W C -0.496 176.027 176.519 0.008 0.000 1.407 88 W CA -0.195 57.155 57.345 0.008 0.000 1.274 88 W CB 0.590 30.043 29.460 -0.013 0.000 1.310 88 W HN 0.612 nan 8.180 nan 0.000 0.551 89 E N 4.378 124.216 120.200 -0.602 0.000 1.941 89 E HA 0.014 4.359 4.350 -0.007 0.000 0.275 89 E C 0.679 176.933 176.600 -0.577 0.000 1.113 89 E CA -0.270 55.842 56.400 -0.480 0.000 0.878 89 E CB 0.895 30.345 29.700 -0.417 0.000 1.070 89 E HN 0.402 nan 8.360 nan 0.000 0.399 90 V N 1.511 121.277 119.914 -0.246 0.000 3.102 90 V HA 0.078 4.193 4.120 -0.007 0.000 0.371 90 V C -0.168 175.884 176.094 -0.071 0.000 1.414 90 V CA 0.024 62.283 62.300 -0.068 0.000 1.565 90 V CB -0.701 31.168 31.823 0.076 0.000 1.273 90 V HN 0.463 nan 8.190 nan 0.000 0.478 91 Q N 1.421 121.140 119.800 -0.136 0.000 2.274 91 Q HA 0.520 4.856 4.340 -0.007 0.000 0.268 91 Q C -0.744 175.196 176.000 -0.100 0.000 1.015 91 Q CA -0.335 55.421 55.803 -0.079 0.000 0.775 91 Q CB 2.613 31.326 28.738 -0.042 0.000 1.256 91 Q HN 0.600 nan 8.270 nan 0.000 0.442 92 L N 2.037 123.221 121.223 -0.065 0.000 2.923 92 L HA 0.491 4.826 4.340 -0.007 0.000 0.231 92 L C 0.632 177.461 176.870 -0.068 0.000 1.300 92 L CA -0.329 54.473 54.840 -0.064 0.000 1.184 92 L CB -0.085 41.952 42.059 -0.038 0.000 1.511 92 L HN 0.865 nan 8.230 nan 0.000 0.448 93 G N 1.343 110.099 108.800 -0.074 0.000 2.566 93 G HA2 -0.110 3.846 3.960 -0.007 0.000 0.599 93 G HA3 -0.110 3.846 3.960 -0.007 0.000 0.599 93 G C -0.980 173.847 174.900 -0.120 0.000 1.292 93 G CA -0.434 44.615 45.100 -0.085 0.000 0.922 93 G HN 0.192 nan 8.290 nan 0.000 0.514 94 I N -1.198 119.257 120.570 -0.193 0.000 2.607 94 I HA 0.830 4.995 4.170 -0.007 0.000 0.305 94 I C -2.139 173.785 176.117 -0.321 0.000 0.995 94 I CA -2.936 58.127 61.300 -0.396 0.000 1.148 94 I CB 0.233 37.867 38.000 -0.611 0.000 1.323 94 I HN 0.406 nan 8.210 nan 0.000 0.461 95 P HA 0.120 nan 4.420 nan 0.000 0.267 95 P C -0.854 176.279 177.300 -0.279 0.000 1.201 95 P CA 0.475 63.463 63.100 -0.187 0.000 0.775 95 P CB 0.160 31.855 31.700 -0.009 0.000 0.854 96 H N 3.676 122.519 119.070 -0.380 0.000 2.489 96 H HA 0.190 4.742 4.556 -0.007 0.000 0.343 96 H C -1.790 173.140 175.328 -0.662 0.000 1.086 96 H CA -2.332 53.387 56.048 -0.548 0.000 1.198 96 H CB 1.890 31.361 29.762 -0.486 0.000 1.490 96 H HN 0.235 nan 8.280 nan 0.000 0.504 97 P HA -0.172 nan 4.420 nan 0.000 0.216 97 P C 0.998 178.000 177.300 -0.495 0.000 1.150 97 P CA 1.629 64.199 63.100 -0.882 0.000 0.843 97 P CB 0.033 30.750 31.700 -1.638 0.000 0.787 98 A N -0.153 122.481 122.820 -0.309 0.000 2.225 98 A HA 0.063 4.378 4.320 -0.007 0.000 0.215 98 A C 2.224 179.953 177.584 0.242 0.000 1.164 98 A CA 1.370 53.484 52.037 0.128 0.000 0.710 98 A CB -1.476 17.689 19.000 0.276 0.000 0.780 98 A HN 0.363 nan 8.150 nan 0.000 0.473 99 G N -1.016 107.756 108.800 -0.046 0.000 3.189 99 G HA2 0.428 4.384 3.960 -0.007 0.000 0.225 99 G HA3 0.428 4.384 3.960 -0.007 0.000 0.225 99 G C 0.246 175.188 174.900 0.070 0.000 1.159 99 G CA -0.295 44.725 45.100 -0.132 0.000 0.763 99 G HN 0.359 nan 8.290 nan 0.000 0.549 100 L N 0.711 122.006 121.223 0.121 0.000 2.325 100 L HA 0.454 4.790 4.340 -0.007 0.000 0.279 100 L C 0.093 177.113 176.870 0.250 0.000 1.054 100 L CA -0.760 54.124 54.840 0.074 0.000 0.804 100 L CB 1.779 43.769 42.059 -0.115 0.000 1.200 100 L HN -0.031 nan 8.230 nan 0.000 0.436 101 K N 1.797 122.289 120.400 0.152 0.000 2.106 101 K HA 0.389 4.704 4.320 -0.007 0.000 0.246 101 K C -0.459 176.105 176.600 -0.060 0.000 0.987 101 K CA -1.043 55.324 56.287 0.133 0.000 0.904 101 K CB 1.064 33.638 32.500 0.124 0.000 1.071 101 K HN 0.224 nan 8.250 nan 0.000 0.453 102 K N 1.947 122.293 120.400 -0.089 0.000 2.218 102 K HA 0.201 4.517 4.320 -0.007 0.000 0.276 102 K C -0.619 175.910 176.600 -0.118 0.000 1.022 102 K CA -0.044 56.113 56.287 -0.218 0.000 0.946 102 K CB 0.816 33.241 32.500 -0.124 0.000 1.000 102 K HN 0.384 nan 8.250 nan 0.000 0.468 103 K N 3.241 123.555 120.400 -0.143 0.000 2.378 103 K HA 0.242 4.558 4.320 -0.007 0.000 0.252 103 K C 0.691 177.217 176.600 -0.123 0.000 0.931 103 K CA -0.594 55.628 56.287 -0.108 0.000 0.794 103 K CB 1.747 34.177 32.500 -0.117 0.000 1.181 103 K HN 0.404 nan 8.250 nan 0.000 0.425 104 K N 0.544 120.887 120.400 -0.096 0.000 2.103 104 K HA -0.030 4.285 4.320 -0.007 0.000 0.207 104 K C 0.271 176.780 176.600 -0.151 0.000 1.048 104 K CA 1.168 57.402 56.287 -0.088 0.000 0.930 104 K CB 0.126 32.590 32.500 -0.061 0.000 0.716 104 K HN 0.318 nan 8.250 nan 0.000 0.444 105 S N 0.239 115.774 115.700 -0.276 0.000 2.532 105 S HA 0.443 4.909 4.470 -0.007 0.000 0.299 105 S C -1.005 173.187 174.600 -0.680 0.000 1.105 105 S CA -0.859 57.024 58.200 -0.529 0.000 1.018 105 S CB 2.463 65.159 63.200 -0.841 0.000 1.021 105 S HN -0.124 nan 8.310 nan 0.000 0.483 106 V N 2.705 122.201 119.914 -0.697 0.000 2.760 106 V HA 0.687 4.802 4.120 -0.007 0.000 0.309 106 V C -0.437 175.215 176.094 -0.737 0.000 1.077 106 V CA -0.552 61.264 62.300 -0.805 0.000 0.910 106 V CB 2.307 33.526 31.823 -1.007 0.000 1.008 106 V HN 0.898 nan 8.190 nan 0.000 0.424 107 T N 3.081 117.356 114.554 -0.465 0.000 2.900 107 T HA 0.694 5.040 4.350 -0.007 0.000 0.295 107 T C -0.973 173.600 174.700 -0.213 0.000 1.044 107 T CA -0.558 61.426 62.100 -0.194 0.000 0.995 107 T CB 2.095 70.976 68.868 0.022 0.000 1.072 107 T HN 0.381 nan 8.240 nan 0.000 0.473 108 V N 3.601 123.499 119.914 -0.025 0.000 2.443 108 V HA 0.457 4.573 4.120 -0.007 0.000 0.293 108 V C -0.309 175.844 176.094 0.097 0.000 1.021 108 V CA -0.809 61.526 62.300 0.059 0.000 0.848 108 V CB 1.198 33.142 31.823 0.201 0.000 0.998 108 V HN 0.712 nan 8.190 nan 0.000 0.424 109 L N 2.784 124.051 121.223 0.073 0.000 2.416 109 L HA 0.614 4.950 4.340 -0.007 0.000 0.262 109 L C -0.143 176.786 176.870 0.099 0.000 1.093 109 L CA -0.474 54.399 54.840 0.055 0.000 0.801 109 L CB 1.120 43.182 42.059 0.005 0.000 1.191 109 L HN 0.535 nan 8.230 nan 0.000 0.459 110 D N 0.437 120.875 120.400 0.063 0.000 2.441 110 D HA 0.296 4.932 4.640 -0.007 0.000 0.231 110 D C 0.112 176.449 176.300 0.061 0.000 1.073 110 D CA -0.385 53.664 54.000 0.081 0.000 0.850 110 D CB 1.558 42.397 40.800 0.064 0.000 1.062 110 D HN 0.246 nan 8.370 nan 0.000 0.524 111 V N 1.910 121.892 119.914 0.114 0.000 3.214 111 V HA 0.411 4.527 4.120 -0.007 0.000 0.330 111 V C 1.903 178.049 176.094 0.086 0.000 1.403 111 V CA 0.288 62.666 62.300 0.130 0.000 1.143 111 V CB 0.326 32.306 31.823 0.261 0.000 1.098 111 V HN 0.447 nan 8.190 nan 0.000 0.463 112 G N 2.600 111.451 108.800 0.085 0.000 2.661 112 G HA2 -0.365 3.591 3.960 -0.007 0.000 0.224 112 G HA3 -0.365 3.591 3.960 -0.007 0.000 0.224 112 G C 1.072 176.035 174.900 0.104 0.000 1.114 112 G CA 1.747 46.898 45.100 0.085 0.000 0.751 112 G HN 0.779 nan 8.290 nan 0.000 0.609 113 D N 0.215 120.626 120.400 0.019 0.000 2.349 113 D HA 0.345 4.981 4.640 -0.007 0.000 0.214 113 D C 2.180 178.344 176.300 -0.227 0.000 1.063 113 D CA 0.602 54.547 54.000 -0.091 0.000 0.847 113 D CB -0.308 40.472 40.800 -0.033 0.000 0.933 113 D HN 0.333 nan 8.370 nan 0.000 0.513 114 A N 0.738 123.454 122.820 -0.173 0.000 2.066 114 A HA -0.103 4.213 4.320 -0.007 0.000 0.218 114 A C 1.983 179.474 177.584 -0.155 0.000 1.157 114 A CA 0.917 52.915 52.037 -0.066 0.000 0.670 114 A CB -1.067 18.061 19.000 0.213 0.000 0.804 114 A HN 0.458 nan 8.150 nan 0.000 0.453 115 Y N -3.457 116.543 120.300 -0.502 0.000 2.200 115 Y HA -0.036 4.510 4.550 -0.007 0.000 0.290 115 Y C 1.889 177.770 175.900 -0.032 0.000 1.137 115 Y CA 0.973 58.871 58.100 -0.338 0.000 1.163 115 Y CB -0.898 37.270 38.460 -0.487 0.000 0.988 115 Y HN 0.139 nan 8.280 nan 0.000 0.518 116 F N 1.246 120.635 119.950 -0.936 0.000 2.373 116 F HA -0.176 4.346 4.527 -0.007 0.000 0.300 116 F C 1.862 177.575 175.800 -0.145 0.000 1.080 116 F CA 1.580 59.295 58.000 -0.475 0.000 1.417 116 F CB 0.014 38.681 39.000 -0.555 0.000 1.070 116 F HN 0.149 nan 8.300 nan 0.000 0.546 117 S N -1.418 114.325 115.700 0.073 0.000 2.517 117 S HA 0.142 4.608 4.470 -0.007 0.000 0.214 117 S C 0.430 175.115 174.600 0.143 0.000 0.991 117 S CA -0.190 58.085 58.200 0.125 0.000 0.906 117 S CB 0.254 63.528 63.200 0.123 0.000 0.789 117 S HN -0.123 nan 8.310 nan 0.000 0.513 118 V N 5.550 125.559 119.914 0.158 0.000 2.530 118 V HA 0.245 4.361 4.120 -0.007 0.000 0.282 118 V C -1.978 174.195 176.094 0.133 0.000 1.048 118 V CA -2.041 60.366 62.300 0.178 0.000 0.997 118 V CB 0.702 32.672 31.823 0.246 0.000 0.987 118 V HN 0.182 nan 8.190 nan 0.000 0.477 119 P HA 0.179 nan 4.420 nan 0.000 0.272 119 P C -0.731 176.622 177.300 0.087 0.000 1.240 119 P CA -0.307 62.852 63.100 0.097 0.000 0.791 119 P CB 1.344 33.102 31.700 0.097 0.000 0.978 120 L N 1.338 122.599 121.223 0.064 0.000 2.329 120 L HA 0.344 4.680 4.340 -0.007 0.000 0.279 120 L C 0.334 177.246 176.870 0.070 0.000 1.014 120 L CA -0.915 53.952 54.840 0.046 0.000 0.814 120 L CB 1.291 43.337 42.059 -0.021 0.000 1.257 120 L HN 0.319 nan 8.230 nan 0.000 0.424 121 D N 2.509 122.965 120.400 0.094 0.000 2.571 121 D HA -0.156 4.480 4.640 -0.007 0.000 0.231 121 D C 0.947 177.307 176.300 0.101 0.000 1.133 121 D CA 0.525 54.589 54.000 0.107 0.000 0.862 121 D CB 1.139 42.018 40.800 0.132 0.000 1.179 121 D HN 0.607 nan 8.370 nan 0.000 0.474 122 E N 2.368 122.613 120.200 0.076 0.000 2.038 122 E HA -0.215 4.131 4.350 -0.007 0.000 0.195 122 E C 1.040 177.661 176.600 0.035 0.000 1.000 122 E CA 1.969 58.397 56.400 0.048 0.000 0.803 122 E CB -0.081 29.642 29.700 0.039 0.000 0.750 122 E HN 0.582 nan 8.360 nan 0.000 0.448 123 D N -0.424 120.015 120.400 0.066 0.000 2.104 123 D HA -0.185 4.450 4.640 -0.007 0.000 0.194 123 D C 1.593 177.914 176.300 0.036 0.000 0.994 123 D CA 0.995 55.027 54.000 0.054 0.000 0.830 123 D CB -0.583 40.283 40.800 0.110 0.000 0.959 123 D HN 0.245 nan 8.370 nan 0.000 0.452 124 F N 1.299 121.255 119.950 0.009 0.000 2.722 124 F HA 0.014 4.537 4.527 -0.007 0.000 0.298 124 F C 2.034 177.762 175.800 -0.120 0.000 1.175 124 F CA 0.492 58.531 58.000 0.066 0.000 1.462 124 F CB 0.064 39.137 39.000 0.121 0.000 1.111 124 F HN -0.199 nan 8.300 nan 0.000 0.592 125 R N 0.803 121.232 120.500 -0.120 0.000 2.081 125 R HA -0.168 4.168 4.340 -0.007 0.000 0.235 125 R C 2.312 178.448 176.300 -0.273 0.000 1.131 125 R CA 1.683 57.691 56.100 -0.154 0.000 0.960 125 R CB -0.326 29.940 30.300 -0.057 0.000 0.856 125 R HN 0.348 nan 8.270 nan 0.000 0.436 126 K N -0.225 119.912 120.400 -0.438 0.000 2.442 126 K HA -0.173 4.142 4.320 -0.007 0.000 0.199 126 K C 0.750 177.044 176.600 -0.511 0.000 1.044 126 K CA 1.475 57.506 56.287 -0.426 0.000 0.941 126 K CB -0.096 32.145 32.500 -0.431 0.000 0.759 126 K HN 0.388 nan 8.250 nan 0.000 0.472 127 Y N 1.806 121.846 120.300 -0.433 0.000 2.482 127 Y HA 0.028 4.574 4.550 -0.007 0.000 0.270 127 Y C 1.868 177.620 175.900 -0.246 0.000 1.152 127 Y CA 0.465 58.232 58.100 -0.555 0.000 1.292 127 Y CB 0.531 38.427 38.460 -0.940 0.000 1.070 127 Y HN 0.215 nan 8.280 nan 0.000 0.528 128 T N -2.176 112.358 114.554 -0.032 0.000 3.163 128 T HA 0.468 4.813 4.350 -0.007 0.000 0.252 128 T C 0.751 175.725 174.700 0.456 0.000 1.056 128 T CA -0.199 62.042 62.100 0.236 0.000 0.947 128 T CB -0.358 68.604 68.868 0.157 0.000 1.016 128 T HN 0.180 nan 8.240 nan 0.000 0.554 129 A N 1.925 124.911 122.820 0.277 0.000 2.477 129 A HA 0.588 4.904 4.320 -0.007 0.000 0.246 129 A C -0.161 177.622 177.584 0.332 0.000 1.078 129 A CA -0.562 51.614 52.037 0.233 0.000 0.770 129 A CB -0.427 18.648 19.000 0.124 0.000 1.011 129 A HN 0.805 nan 8.150 nan 0.000 0.494 130 F N -0.754 119.277 119.950 0.136 0.000 2.619 130 F HA 0.761 5.283 4.527 -0.007 0.000 0.308 130 F C -0.534 175.291 175.800 0.042 0.000 1.097 130 F CA -0.689 57.362 58.000 0.086 0.000 0.953 130 F CB 1.435 40.493 39.000 0.097 0.000 1.287 130 F HN 0.352 nan 8.300 nan 0.000 0.446 131 T N 4.208 118.805 114.554 0.072 0.000 2.886 131 T HA 0.638 4.983 4.350 -0.007 0.000 0.292 131 T C -0.353 174.372 174.700 0.043 0.000 1.012 131 T CA -0.640 61.420 62.100 -0.067 0.000 0.982 131 T CB 1.603 70.407 68.868 -0.106 0.000 1.018 131 T HN 0.788 nan 8.240 nan 0.000 0.451 132 I N 0.824 121.405 120.570 0.018 0.000 2.488 132 I HA 0.668 4.833 4.170 -0.007 0.000 0.299 132 I C -2.636 173.475 176.117 -0.010 0.000 0.984 132 I CA -2.778 58.551 61.300 0.047 0.000 1.250 132 I CB 0.793 38.853 38.000 0.099 0.000 1.389 132 I HN 0.322 nan 8.210 nan 0.000 0.488 133 P HA 0.126 nan 4.420 nan 0.000 0.285 133 P C -0.934 176.353 177.300 -0.021 0.000 1.282 133 P CA -0.290 62.802 63.100 -0.013 0.000 0.778 133 P CB 0.370 32.067 31.700 -0.004 0.000 1.222 134 S N -1.327 114.360 115.700 -0.022 0.000 2.542 134 S HA 0.553 5.019 4.470 -0.007 0.000 0.293 134 S C -0.403 174.183 174.600 -0.024 0.000 1.089 134 S CA -0.835 57.350 58.200 -0.025 0.000 0.961 134 S CB 0.424 63.606 63.200 -0.029 0.000 1.062 134 S HN 0.115 nan 8.310 nan 0.000 0.483 135 I N 3.169 123.724 120.570 -0.025 0.000 2.671 135 I HA 0.157 4.322 4.170 -0.007 0.000 0.285 135 I C 1.128 177.231 176.117 -0.023 0.000 1.148 135 I CA 0.783 62.067 61.300 -0.027 0.000 1.386 135 I CB -0.963 37.020 38.000 -0.028 0.000 1.406 135 I HN 0.921 nan 8.210 nan 0.000 0.540 136 N N 5.390 124.076 118.700 -0.023 0.000 2.741 136 N HA -0.315 4.420 4.740 -0.007 0.000 0.251 136 N C -0.109 175.390 175.510 -0.017 0.000 1.112 136 N CA 1.154 54.192 53.050 -0.019 0.000 0.750 136 N CB -1.497 36.979 38.487 -0.019 0.000 1.119 136 N HN 0.867 nan 8.380 nan 0.000 0.561 137 N N -1.454 117.236 118.700 -0.017 0.000 2.714 137 N HA -0.281 4.455 4.740 -0.007 0.000 0.253 137 N C 0.408 175.907 175.510 -0.018 0.000 1.024 137 N CA 0.795 53.836 53.050 -0.016 0.000 0.726 137 N CB -0.343 38.138 38.487 -0.011 0.000 0.908 137 N HN 0.577 nan 8.380 nan 0.000 0.542 138 E N 0.696 120.883 120.200 -0.021 0.000 2.034 138 E HA 0.026 4.372 4.350 -0.007 0.000 0.192 138 E C 0.873 177.458 176.600 -0.025 0.000 0.963 138 E CA 1.521 57.909 56.400 -0.021 0.000 0.831 138 E CB -0.055 29.633 29.700 -0.020 0.000 0.801 138 E HN 0.441 nan 8.360 nan 0.000 0.463 139 T N -0.129 114.408 114.554 -0.029 0.000 2.898 139 T HA 0.129 4.475 4.350 -0.007 0.000 0.301 139 T C -1.473 173.202 174.700 -0.042 0.000 1.049 139 T CA -0.871 61.207 62.100 -0.036 0.000 1.095 139 T CB 0.798 69.641 68.868 -0.041 0.000 0.976 139 T HN 0.059 nan 8.240 nan 0.000 0.539 140 P HA 0.058 nan 4.420 nan 0.000 0.216 140 P C 0.823 178.085 177.300 -0.064 0.000 1.154 140 P CA 1.525 64.594 63.100 -0.051 0.000 0.865 140 P CB -0.441 31.227 31.700 -0.054 0.000 0.789 141 G N -1.046 107.704 108.800 -0.085 0.000 2.318 141 G HA2 0.240 4.195 3.960 -0.007 0.000 0.302 141 G HA3 0.240 4.195 3.960 -0.007 0.000 0.302 141 G C -1.599 173.197 174.900 -0.173 0.000 1.633 141 G CA -0.859 44.176 45.100 -0.108 0.000 0.965 141 G HN 0.062 nan 8.290 nan 0.000 0.698 142 I N 1.736 122.166 120.570 -0.233 0.000 2.306 142 I HA 0.340 4.506 4.170 -0.007 0.000 0.288 142 I C 0.714 176.462 176.117 -0.614 0.000 1.036 142 I CA -0.531 60.505 61.300 -0.440 0.000 1.221 142 I CB 1.018 38.744 38.000 -0.457 0.000 1.385 142 I HN 0.225 nan 8.210 nan 0.000 0.472 143 R N 5.792 125.953 120.500 -0.565 0.000 2.221 143 R HA 0.482 4.818 4.340 -0.007 0.000 0.327 143 R C -1.414 174.517 176.300 -0.615 0.000 1.033 143 R CA -0.452 55.358 56.100 -0.483 0.000 0.887 143 R CB 0.986 31.131 30.300 -0.258 0.000 1.057 143 R HN 0.353 nan 8.270 nan 0.000 0.455 144 Y N 0.992 120.975 120.300 -0.529 0.000 2.499 144 Y HA 0.261 4.806 4.550 -0.007 0.000 0.347 144 Y C -0.282 175.309 175.900 -0.514 0.000 0.987 144 Y CA -1.345 56.379 58.100 -0.627 0.000 1.044 144 Y CB 2.291 40.155 38.460 -0.994 0.000 1.245 144 Y HN 0.473 nan 8.280 nan 0.000 0.461 145 Q N 0.007 119.778 119.800 -0.048 0.000 2.359 145 Q HA 0.536 4.871 4.340 -0.007 0.000 0.274 145 Q C -2.000 174.065 176.000 0.108 0.000 1.074 145 Q CA -0.949 54.905 55.803 0.085 0.000 0.810 145 Q CB 1.755 30.513 28.738 0.034 0.000 1.342 145 Q HN 0.508 nan 8.270 nan 0.000 0.427 146 Y N 1.397 121.781 120.300 0.140 0.000 2.357 146 Y HA 0.231 4.776 4.550 -0.007 0.000 0.340 146 Y C 0.925 176.830 175.900 0.007 0.000 1.260 146 Y CA 0.358 58.512 58.100 0.090 0.000 1.425 146 Y CB 0.846 39.339 38.460 0.055 0.000 1.326 146 Y HN 0.793 nan 8.280 nan 0.000 0.580 147 N N 0.096 118.903 118.700 0.179 0.000 2.181 147 N HA 0.118 4.854 4.740 -0.007 0.000 0.207 147 N C -0.949 174.617 175.510 0.095 0.000 1.182 147 N CA 0.428 53.537 53.050 0.098 0.000 0.893 147 N CB 1.071 39.598 38.487 0.066 0.000 1.032 147 N HN 0.357 nan 8.380 nan 0.000 0.513 148 V N -2.144 117.840 119.914 0.118 0.000 3.167 148 V HA 0.544 4.660 4.120 -0.007 0.000 0.310 148 V C -0.117 175.923 176.094 -0.091 0.000 1.207 148 V CA -1.185 61.133 62.300 0.030 0.000 1.059 148 V CB 1.599 33.439 31.823 0.029 0.000 1.079 148 V HN -0.153 nan 8.190 nan 0.000 0.446 149 L N 2.033 123.213 121.223 -0.072 0.000 2.597 149 L HA 0.325 4.660 4.340 -0.007 0.000 0.271 149 L C -2.264 174.473 176.870 -0.223 0.000 1.157 149 L CA -1.059 53.747 54.840 -0.057 0.000 0.928 149 L CB -0.245 41.914 42.059 0.166 0.000 1.216 149 L HN 0.449 nan 8.230 nan 0.000 0.481 150 P HA 0.012 nan 4.420 nan 0.000 0.271 150 P C -0.594 176.581 177.300 -0.209 0.000 1.216 150 P CA -0.390 62.275 63.100 -0.725 0.000 0.776 150 P CB 0.552 31.579 31.700 -1.121 0.000 0.881 151 Q N 2.022 121.842 119.800 0.034 0.000 2.330 151 Q HA 0.217 4.553 4.340 -0.007 0.000 0.279 151 Q C 1.187 177.266 176.000 0.132 0.000 1.024 151 Q CA 1.104 56.988 55.803 0.135 0.000 0.900 151 Q CB -0.419 28.520 28.738 0.335 0.000 1.221 151 Q HN 0.826 nan 8.270 nan 0.000 0.396 152 G N 3.133 111.940 108.800 0.012 0.000 2.245 152 G HA2 -0.315 3.641 3.960 -0.007 0.000 0.264 152 G HA3 -0.315 3.641 3.960 -0.007 0.000 0.264 152 G C -0.277 174.674 174.900 0.084 0.000 0.985 152 G CA 0.253 45.405 45.100 0.087 0.000 0.625 152 G HN 0.785 nan 8.290 nan 0.000 0.536 153 W N 1.589 122.701 121.300 -0.312 0.000 2.112 153 W HA 0.532 5.188 4.660 -0.007 0.000 0.349 153 W C 1.465 177.807 176.519 -0.295 0.000 1.289 153 W CA 0.173 57.220 57.345 -0.497 0.000 1.256 153 W CB 0.549 29.560 29.460 -0.747 0.000 1.148 153 W HN 0.051 nan 8.180 nan 0.000 0.590 154 K N 1.562 121.356 120.400 -1.009 0.000 2.001 154 K HA -0.066 4.250 4.320 -0.007 0.000 0.208 154 K C 1.724 177.570 176.600 -1.256 0.000 1.048 154 K CA 1.699 57.443 56.287 -0.905 0.000 0.932 154 K CB -0.754 31.382 32.500 -0.606 0.000 0.715 154 K HN 0.691 nan 8.250 nan 0.000 0.437 155 G N -0.311 107.081 108.800 -2.346 0.000 3.181 155 G HA2 -0.027 3.928 3.960 -0.007 0.000 0.219 155 G HA3 -0.027 3.928 3.960 -0.007 0.000 0.219 155 G C 1.032 175.167 174.900 -1.275 0.000 1.182 155 G CA -0.132 43.597 45.100 -2.285 0.000 0.791 155 G HN 0.176 nan 8.290 nan 0.000 0.537 156 S N 1.489 116.735 115.700 -0.757 0.000 2.345 156 S HA -0.053 4.413 4.470 -0.007 0.000 0.220 156 S C 0.152 174.611 174.600 -0.235 0.000 1.031 156 S CA 1.244 59.330 58.200 -0.190 0.000 0.996 156 S CB -0.432 62.703 63.200 -0.108 0.000 0.882 156 S HN 0.284 nan 8.310 nan 0.000 0.445 157 P HA -0.029 nan 4.420 nan 0.000 0.215 157 P C 1.356 178.534 177.300 -0.202 0.000 1.157 157 P CA 1.431 64.385 63.100 -0.244 0.000 0.868 157 P CB -0.099 31.409 31.700 -0.320 0.000 0.788 158 A N -0.933 121.671 122.820 -0.359 0.000 1.930 158 A HA -0.134 4.182 4.320 -0.007 0.000 0.217 158 A C 2.182 179.637 177.584 -0.216 0.000 1.175 158 A CA 1.369 53.218 52.037 -0.314 0.000 0.627 158 A CB -1.520 17.208 19.000 -0.452 0.000 0.815 158 A HN 0.124 nan 8.150 nan 0.000 0.443 159 I N -1.904 118.530 120.570 -0.227 0.000 2.617 159 I HA -0.097 4.069 4.170 -0.007 0.000 0.256 159 I C 2.218 178.347 176.117 0.019 0.000 1.167 159 I CA 0.808 62.069 61.300 -0.065 0.000 1.469 159 I CB -0.156 37.846 38.000 0.003 0.000 1.098 159 I HN 0.464 nan 8.210 nan 0.000 0.436 160 F N 1.618 121.518 119.950 -0.083 0.000 2.149 160 F HA -0.183 4.340 4.527 -0.007 0.000 0.294 160 F C 2.548 178.315 175.800 -0.056 0.000 1.095 160 F CA 1.634 59.614 58.000 -0.032 0.000 1.276 160 F CB -0.469 38.533 39.000 0.005 0.000 1.023 160 F HN -0.042 nan 8.300 nan 0.000 0.480 161 Q N -0.179 119.423 119.800 -0.330 0.000 2.096 161 Q HA -0.233 4.102 4.340 -0.007 0.000 0.204 161 Q C 2.476 178.282 176.000 -0.322 0.000 0.982 161 Q CA 2.231 57.789 55.803 -0.407 0.000 0.850 161 Q CB -0.465 28.149 28.738 -0.206 0.000 0.901 161 Q HN 0.476 nan 8.270 nan 0.000 0.422 162 S N -0.820 114.759 115.700 -0.201 0.000 2.368 162 S HA -0.150 4.316 4.470 -0.007 0.000 0.225 162 S C 1.988 176.486 174.600 -0.172 0.000 1.030 162 S CA 1.684 59.801 58.200 -0.138 0.000 0.999 162 S CB -0.273 62.889 63.200 -0.064 0.000 0.844 162 S HN 0.476 nan 8.310 nan 0.000 0.459 163 S N 1.015 116.596 115.700 -0.198 0.000 2.371 163 S HA -0.022 4.443 4.470 -0.007 0.000 0.224 163 S C 1.798 176.220 174.600 -0.297 0.000 1.029 163 S CA 1.427 59.510 58.200 -0.194 0.000 0.978 163 S CB -0.427 62.714 63.200 -0.099 0.000 0.833 163 S HN 0.569 nan 8.310 nan 0.000 0.466 164 M N 2.030 121.356 119.600 -0.456 0.000 2.149 164 M HA -0.103 4.373 4.480 -0.007 0.000 0.261 164 M C 1.942 178.067 176.300 -0.293 0.000 1.064 164 M CA 1.591 56.621 55.300 -0.451 0.000 1.102 164 M CB -1.339 30.842 32.600 -0.698 0.000 1.369 164 M HN 0.162 nan 8.290 nan 0.000 0.408 165 T N 0.864 115.268 114.554 -0.251 0.000 2.595 165 T HA -0.182 4.164 4.350 -0.007 0.000 0.264 165 T C 1.721 176.332 174.700 -0.149 0.000 1.058 165 T CA 2.090 64.093 62.100 -0.161 0.000 1.166 165 T CB -0.205 68.585 68.868 -0.129 0.000 0.863 165 T HN 0.449 nan 8.240 nan 0.000 0.415 166 K N 0.616 120.916 120.400 -0.166 0.000 2.074 166 K HA -0.103 4.213 4.320 -0.007 0.000 0.209 166 K C 2.183 178.639 176.600 -0.240 0.000 1.048 166 K CA 1.224 57.409 56.287 -0.169 0.000 0.926 166 K CB -0.371 32.026 32.500 -0.173 0.000 0.713 166 K HN 0.274 nan 8.250 nan 0.000 0.444 167 I N 1.310 121.656 120.570 -0.373 0.000 2.286 167 I HA -0.228 3.938 4.170 -0.007 0.000 0.248 167 I C 2.184 178.225 176.117 -0.126 0.000 1.115 167 I CA 1.495 62.472 61.300 -0.538 0.000 1.392 167 I CB -0.956 36.657 38.000 -0.645 0.000 1.065 167 I HN 0.183 nan 8.210 nan 0.000 0.418 168 L N -0.073 121.104 121.223 -0.077 0.000 2.341 168 L HA -0.107 4.229 4.340 -0.007 0.000 0.214 168 L C 2.386 179.305 176.870 0.082 0.000 1.115 168 L CA 0.360 55.227 54.840 0.045 0.000 0.820 168 L CB -0.386 41.665 42.059 -0.013 0.000 0.944 168 L HN 0.169 nan 8.230 nan 0.000 0.452 169 E N 1.280 121.491 120.200 0.018 0.000 2.068 169 E HA -0.245 4.100 4.350 -0.007 0.000 0.207 169 E C -0.609 176.015 176.600 0.040 0.000 1.032 169 E CA 2.230 58.640 56.400 0.016 0.000 0.839 169 E CB -0.917 28.777 29.700 -0.011 0.000 0.758 169 E HN 0.250 nan 8.360 nan 0.000 0.457 170 P HA -0.089 nan 4.420 nan 0.000 0.217 170 P C 1.090 178.386 177.300 -0.008 0.000 1.150 170 P CA 1.086 64.207 63.100 0.035 0.000 0.832 170 P CB -0.163 31.586 31.700 0.082 0.000 0.787 171 F N 0.700 120.558 119.950 -0.152 0.000 2.325 171 F HA -0.038 4.485 4.527 -0.007 0.000 0.299 171 F C 1.731 177.475 175.800 -0.092 0.000 1.090 171 F CA 1.342 59.238 58.000 -0.174 0.000 1.392 171 F CB -0.157 38.723 39.000 -0.200 0.000 1.053 171 F HN -0.232 nan 8.300 nan 0.000 0.521 172 K N 0.416 120.879 120.400 0.104 0.000 2.228 172 K HA -0.103 4.213 4.320 -0.007 0.000 0.202 172 K C 1.950 178.520 176.600 -0.049 0.000 1.051 172 K CA 1.285 57.599 56.287 0.044 0.000 0.960 172 K CB -0.035 32.503 32.500 0.062 0.000 0.743 172 K HN 0.375 nan 8.250 nan 0.000 0.458 173 K N 0.065 120.428 120.400 -0.061 0.000 2.262 173 K HA -0.010 4.306 4.320 -0.007 0.000 0.200 173 K C 1.826 178.359 176.600 -0.111 0.000 1.049 173 K CA 0.628 56.875 56.287 -0.067 0.000 0.979 173 K CB 0.140 32.615 32.500 -0.042 0.000 0.773 173 K HN -0.174 nan 8.250 nan 0.000 0.474 174 Q N 1.199 120.893 119.800 -0.176 0.000 2.230 174 Q HA 0.083 4.419 4.340 -0.007 0.000 0.202 174 Q C -0.038 175.803 176.000 -0.265 0.000 0.963 174 Q CA 0.970 56.639 55.803 -0.224 0.000 0.866 174 Q CB 0.318 28.876 28.738 -0.300 0.000 0.931 174 Q HN 0.348 nan 8.270 nan 0.000 0.452 175 N N 0.026 118.538 118.700 -0.313 0.000 2.723 175 N HA 0.144 4.879 4.740 -0.007 0.000 0.290 175 N C -2.376 173.049 175.510 -0.142 0.000 1.882 175 N CA -0.872 52.019 53.050 -0.265 0.000 0.851 175 N CB 1.176 39.411 38.487 -0.420 0.000 1.234 175 N HN 0.139 nan 8.380 nan 0.000 0.491 176 P HA -0.085 nan 4.420 nan 0.000 0.231 176 P C 0.078 177.360 177.300 -0.030 0.000 1.154 176 P CA 1.081 64.150 63.100 -0.052 0.000 0.762 176 P CB 0.611 32.283 31.700 -0.047 0.000 0.790 177 D N -0.495 119.885 120.400 -0.033 0.000 2.422 177 D HA 0.055 4.690 4.640 -0.007 0.000 0.218 177 D C 1.129 177.435 176.300 0.009 0.000 1.047 177 D CA 0.060 54.054 54.000 -0.010 0.000 0.885 177 D CB 0.189 40.979 40.800 -0.016 0.000 1.035 177 D HN 0.230 nan 8.370 nan 0.000 0.502 178 I N 1.039 121.613 120.570 0.007 0.000 2.441 178 I HA 0.250 4.416 4.170 -0.007 0.000 0.287 178 I C -0.225 175.930 176.117 0.065 0.000 1.049 178 I CA -0.327 60.996 61.300 0.038 0.000 1.381 178 I CB 1.131 39.158 38.000 0.046 0.000 1.409 178 I HN -0.344 nan 8.210 nan 0.000 0.523 179 V N 8.333 128.302 119.914 0.091 0.000 2.509 179 V HA 0.464 4.580 4.120 -0.007 0.000 0.284 179 V C 0.011 176.222 176.094 0.195 0.000 1.047 179 V CA -0.522 61.871 62.300 0.155 0.000 0.952 179 V CB 1.251 33.224 31.823 0.250 0.000 0.988 179 V HN 0.690 nan 8.190 nan 0.000 0.469 180 I N 7.778 128.458 120.570 0.184 0.000 2.493 180 I HA 0.357 4.523 4.170 -0.007 0.000 0.279 180 I C -1.175 175.075 176.117 0.222 0.000 1.045 180 I CA -0.364 61.053 61.300 0.195 0.000 1.106 180 I CB 1.245 39.308 38.000 0.105 0.000 1.216 180 I HN 0.537 nan 8.210 nan 0.000 0.459 181 Y N 4.610 125.021 120.300 0.185 0.000 2.304 181 Y HA 0.358 4.903 4.550 -0.008 0.000 0.328 181 Y C 0.506 176.568 175.900 0.270 0.000 1.123 181 Y CA -0.166 58.055 58.100 0.202 0.000 1.218 181 Y CB 1.189 39.761 38.460 0.187 0.000 1.207 181 Y HN 0.444 nan 8.280 nan 0.000 0.495 182 Q N 4.232 124.249 119.800 0.362 0.000 2.290 182 Q HA 0.185 4.521 4.340 -0.007 0.000 0.269 182 Q C -2.156 174.046 176.000 0.336 0.000 1.016 182 Q CA -0.823 55.162 55.803 0.303 0.000 0.754 182 Q CB 1.595 30.402 28.738 0.115 0.000 1.247 182 Q HN 0.838 nan 8.270 nan 0.000 0.451 183 Y N 6.650 127.078 120.300 0.212 0.000 2.628 183 Y HA 0.244 4.790 4.550 -0.007 0.000 0.354 183 Y C 0.469 176.401 175.900 0.054 0.000 1.061 183 Y CA -0.047 58.101 58.100 0.080 0.000 1.251 183 Y CB 0.187 38.653 38.460 0.010 0.000 1.098 183 Y HN 0.943 nan 8.280 nan 0.000 0.626 184 M N 0.040 119.559 119.600 -0.135 0.000 7.319 184 M HA -0.444 4.031 4.480 -0.007 0.000 0.289 184 M C 0.566 176.954 176.300 0.147 0.000 0.480 184 M CA 2.284 57.562 55.300 -0.038 0.000 1.311 184 M CB -0.989 31.394 32.600 -0.361 0.000 0.421 184 M HN 0.425 nan 8.290 nan 0.000 0.500 185 D N 0.920 121.349 120.400 0.049 0.000 2.219 185 D HA 0.043 4.678 4.640 -0.007 0.000 0.205 185 D C 0.167 176.583 176.300 0.194 0.000 0.970 185 D CA 1.136 55.204 54.000 0.113 0.000 0.851 185 D CB -0.140 40.707 40.800 0.078 0.000 0.943 185 D HN 0.326 nan 8.370 nan 0.000 0.488 186 D N -0.216 120.337 120.400 0.255 0.000 2.268 186 D HA 0.386 5.022 4.640 -0.007 0.000 0.249 186 D C -0.215 176.333 176.300 0.413 0.000 1.008 186 D CA -0.430 53.795 54.000 0.375 0.000 0.939 186 D CB 2.074 43.197 40.800 0.539 0.000 1.170 186 D HN -0.098 nan 8.370 nan 0.000 0.468 187 L N 2.589 124.030 121.223 0.363 0.000 2.529 187 L HA 0.193 4.529 4.340 -0.007 0.000 0.260 187 L C -1.400 175.577 176.870 0.178 0.000 0.997 187 L CA -0.801 54.197 54.840 0.263 0.000 0.885 187 L CB 1.120 43.263 42.059 0.140 0.000 1.185 187 L HN 0.387 nan 8.230 nan 0.000 0.442 188 Y N 4.546 124.838 120.300 -0.013 0.000 2.359 188 Y HA 0.473 5.019 4.550 -0.007 0.000 0.334 188 Y C -0.765 175.037 175.900 -0.163 0.000 1.058 188 Y CA -0.118 57.782 58.100 -0.334 0.000 1.244 188 Y CB 1.030 38.908 38.460 -0.971 0.000 1.187 188 Y HN 0.188 nan 8.280 nan 0.000 0.510 189 V N 6.153 125.651 119.914 -0.694 0.000 2.482 189 V HA 0.671 4.787 4.120 -0.007 0.000 0.295 189 V C -0.025 175.698 176.094 -0.618 0.000 1.026 189 V CA -0.415 61.612 62.300 -0.455 0.000 0.856 189 V CB 1.364 33.057 31.823 -0.217 0.000 1.001 189 V HN 1.006 nan 8.190 nan 0.000 0.424 190 G N 2.670 111.188 108.800 -0.471 0.000 2.707 190 G HA2 0.724 4.680 3.960 -0.007 0.000 0.299 190 G HA3 0.724 4.680 3.960 -0.007 0.000 0.299 190 G C -0.646 174.219 174.900 -0.058 0.000 1.442 190 G CA -0.235 44.668 45.100 -0.328 0.000 1.009 190 G HN 0.881 nan 8.290 nan 0.000 0.515 191 S N 0.338 116.046 115.700 0.013 0.000 2.667 191 S HA 0.609 5.075 4.470 -0.007 0.000 0.292 191 S C -0.946 173.652 174.600 -0.003 0.000 1.126 191 S CA -0.871 57.361 58.200 0.053 0.000 0.881 191 S CB 2.640 65.928 63.200 0.147 0.000 1.132 191 S HN 0.264 nan 8.310 nan 0.000 0.492 192 D N 1.176 121.578 120.400 0.003 0.000 2.894 192 D HA 0.377 5.012 4.640 -0.007 0.000 0.248 192 D C -0.183 176.115 176.300 -0.003 0.000 1.291 192 D CA 0.003 53.994 54.000 -0.015 0.000 0.840 192 D CB -0.181 40.613 40.800 -0.011 0.000 1.044 192 D HN 0.431 nan 8.370 nan 0.000 0.484 193 L N -0.134 121.097 121.223 0.015 0.000 2.387 193 L HA 0.367 4.702 4.340 -0.007 0.000 0.266 193 L C 1.072 177.947 176.870 0.010 0.000 1.059 193 L CA -0.995 53.860 54.840 0.026 0.000 0.801 193 L CB 1.146 43.242 42.059 0.061 0.000 1.223 193 L HN -0.179 nan 8.230 nan 0.000 0.456 194 E N 0.387 120.597 120.200 0.016 0.000 2.422 194 E HA -0.026 4.320 4.350 -0.007 0.000 0.260 194 E C 0.993 177.610 176.600 0.029 0.000 1.108 194 E CA -0.011 56.397 56.400 0.013 0.000 0.943 194 E CB 1.174 30.884 29.700 0.017 0.000 0.961 194 E HN 0.515 nan 8.360 nan 0.000 0.443 195 I N 1.910 122.490 120.570 0.017 0.000 2.315 195 I HA -0.248 3.918 4.170 -0.007 0.000 0.251 195 I C 1.728 177.892 176.117 0.079 0.000 1.125 195 I CA 1.891 63.203 61.300 0.020 0.000 1.392 195 I CB -0.120 37.896 38.000 0.027 0.000 1.065 195 I HN 0.658 nan 8.210 nan 0.000 0.424 196 G N -0.613 108.225 108.800 0.063 0.000 2.395 196 G HA2 -0.194 3.761 3.960 -0.007 0.000 0.214 196 G HA3 -0.194 3.761 3.960 -0.007 0.000 0.214 196 G C 1.454 176.389 174.900 0.058 0.000 1.177 196 G CA 0.314 45.449 45.100 0.060 0.000 0.794 196 G HN 0.452 nan 8.290 nan 0.000 0.532 197 Q N -0.525 119.307 119.800 0.054 0.000 2.234 197 Q HA -0.157 4.178 4.340 -0.007 0.000 0.206 197 Q C 2.217 178.250 176.000 0.054 0.000 0.980 197 Q CA 1.117 56.946 55.803 0.042 0.000 0.869 197 Q CB -0.247 28.510 28.738 0.032 0.000 0.912 197 Q HN 0.657 nan 8.270 nan 0.000 0.436 198 H N 0.993 120.055 119.070 -0.013 0.000 2.372 198 H HA 0.040 4.591 4.556 -0.007 0.000 0.301 198 H C 1.779 177.094 175.328 -0.021 0.000 1.065 198 H CA 1.020 57.055 56.048 -0.021 0.000 1.364 198 H CB 0.266 30.004 29.762 -0.040 0.000 1.406 198 H HN 0.107 nan 8.280 nan 0.000 0.521 199 R N -0.127 120.437 120.500 0.107 0.000 2.152 199 R HA -0.075 4.261 4.340 -0.007 0.000 0.232 199 R C 2.185 178.462 176.300 -0.039 0.000 1.117 199 R CA 1.393 57.505 56.100 0.020 0.000 0.981 199 R CB 0.006 30.322 30.300 0.026 0.000 0.870 199 R HN 0.337 nan 8.270 nan 0.000 0.451 200 T N 0.995 115.536 114.554 -0.021 0.000 2.668 200 T HA -0.077 4.269 4.350 -0.007 0.000 0.262 200 T C 1.685 176.377 174.700 -0.014 0.000 1.045 200 T CA 0.874 62.967 62.100 -0.011 0.000 1.152 200 T CB 0.015 68.885 68.868 0.002 0.000 0.864 200 T HN 0.087 nan 8.240 nan 0.000 0.419 201 K N 1.089 121.471 120.400 -0.030 0.000 2.127 201 K HA -0.080 4.235 4.320 -0.007 0.000 0.208 201 K C 2.166 178.781 176.600 0.025 0.000 1.047 201 K CA 0.932 57.241 56.287 0.036 0.000 0.927 201 K CB -0.746 31.750 32.500 -0.006 0.000 0.716 201 K HN 0.305 nan 8.250 nan 0.000 0.450 202 I N 1.267 121.752 120.570 -0.142 0.000 2.076 202 I HA -0.248 3.918 4.170 -0.007 0.000 0.237 202 I C 2.404 178.469 176.117 -0.086 0.000 1.059 202 I CA 1.444 62.648 61.300 -0.161 0.000 1.317 202 I CB -1.237 36.658 38.000 -0.174 0.000 1.037 202 I HN 0.180 nan 8.210 nan 0.000 0.398 203 E N 0.953 121.123 120.200 -0.050 0.000 2.118 203 E HA -0.252 4.094 4.350 -0.007 0.000 0.195 203 E C 2.159 178.772 176.600 0.020 0.000 0.992 203 E CA 1.430 57.821 56.400 -0.015 0.000 0.804 203 E CB -0.239 29.459 29.700 -0.004 0.000 0.741 203 E HN 0.428 nan 8.360 nan 0.000 0.458 204 E N -0.719 119.512 120.200 0.051 0.000 2.118 204 E HA -0.212 4.134 4.350 -0.007 0.000 0.195 204 E C 1.892 178.585 176.600 0.155 0.000 0.992 204 E CA 1.230 57.708 56.400 0.130 0.000 0.804 204 E CB -0.094 29.715 29.700 0.182 0.000 0.741 204 E HN 0.293 nan 8.360 nan 0.000 0.458 205 L N 0.372 121.592 121.223 -0.005 0.000 2.249 205 L HA 0.050 4.385 4.340 -0.007 0.000 0.207 205 L C 2.194 178.987 176.870 -0.128 0.000 1.090 205 L CA 1.173 55.821 54.840 -0.319 0.000 0.802 205 L CB -0.130 41.425 42.059 -0.840 0.000 0.947 205 L HN -0.103 nan 8.230 nan 0.000 0.453 206 R N -0.942 119.512 120.500 -0.077 0.000 2.193 206 R HA -0.110 4.225 4.340 -0.007 0.000 0.229 206 R C 1.878 178.195 176.300 0.028 0.000 1.110 206 R CA 1.035 57.113 56.100 -0.037 0.000 0.988 206 R CB 0.101 30.377 30.300 -0.040 0.000 0.871 206 R HN 0.500 nan 8.270 nan 0.000 0.458 207 Q N -1.358 118.482 119.800 0.067 0.000 2.204 207 Q HA -0.106 4.230 4.340 -0.007 0.000 0.198 207 Q C 1.734 177.833 176.000 0.164 0.000 0.946 207 Q CA 1.086 56.952 55.803 0.105 0.000 0.859 207 Q CB -0.237 28.562 28.738 0.102 0.000 0.946 207 Q HN 0.439 nan 8.270 nan 0.000 0.474 208 H N 1.049 120.175 119.070 0.093 0.000 2.387 208 H HA -0.032 4.519 4.556 -0.007 0.000 0.299 208 H C 1.847 177.349 175.328 0.291 0.000 1.099 208 H CA 1.441 57.599 56.048 0.184 0.000 1.315 208 H CB -0.106 29.750 29.762 0.157 0.000 1.380 208 H HN 0.081 nan 8.280 nan 0.000 0.513 209 L N -0.637 120.636 121.223 0.083 0.000 2.068 209 L HA -0.109 4.227 4.340 -0.007 0.000 0.204 209 L C 2.446 179.401 176.870 0.141 0.000 1.076 209 L CA 0.410 55.285 54.840 0.058 0.000 0.753 209 L CB -0.404 41.664 42.059 0.016 0.000 0.910 209 L HN 0.307 nan 8.230 nan 0.000 0.439 210 L N 0.519 121.813 121.223 0.119 0.000 2.129 210 L HA -0.240 4.096 4.340 -0.007 0.000 0.212 210 L C 2.580 179.500 176.870 0.084 0.000 1.087 210 L CA 1.770 56.686 54.840 0.127 0.000 0.757 210 L CB -0.793 41.340 42.059 0.123 0.000 0.896 210 L HN 0.246 nan 8.230 nan 0.000 0.434 211 R N -1.817 118.715 120.500 0.052 0.000 2.237 211 R HA -0.182 4.153 4.340 -0.007 0.000 0.219 211 R C 0.782 176.926 176.300 -0.261 0.000 1.080 211 R CA 1.230 57.272 56.100 -0.096 0.000 0.995 211 R CB -0.115 30.123 30.300 -0.103 0.000 0.875 211 R HN 0.370 nan 8.270 nan 0.000 0.462 212 W N -1.218 120.048 121.300 -0.056 0.000 2.693 212 W HA 0.381 5.037 4.660 -0.007 0.000 0.415 212 W C 0.987 177.506 176.519 -0.001 0.000 0.932 212 W CA 0.177 57.495 57.345 -0.045 0.000 2.200 212 W CB 0.730 30.130 29.460 -0.101 0.000 1.188 212 W HN 0.188 nan 8.180 nan 0.000 0.665 213 G N 0.515 109.420 108.800 0.174 0.000 2.245 213 G HA2 -0.350 3.605 3.960 -0.007 0.000 0.264 213 G HA3 -0.350 3.605 3.960 -0.007 0.000 0.264 213 G C 0.050 175.058 174.900 0.179 0.000 0.985 213 G CA 0.105 45.297 45.100 0.154 0.000 0.625 213 G HN 0.064 nan 8.290 nan 0.000 0.536 214 L N 1.131 122.472 121.223 0.197 0.000 2.454 214 L HA 0.450 4.785 4.340 -0.007 0.000 0.284 214 L C 0.297 177.269 176.870 0.171 0.000 1.139 214 L CA -0.728 54.219 54.840 0.177 0.000 0.911 214 L CB -0.287 41.866 42.059 0.156 0.000 1.262 214 L HN 0.314 nan 8.230 nan 0.000 0.453 215 Y N 2.792 123.128 120.300 0.060 0.000 2.383 215 Y HA 0.382 4.928 4.550 -0.007 0.000 0.344 215 Y C 0.426 176.352 175.900 0.043 0.000 0.986 215 Y CA -0.547 57.579 58.100 0.043 0.000 1.175 215 Y CB 1.046 39.522 38.460 0.027 0.000 1.152 215 Y HN 0.525 nan 8.280 nan 0.000 0.511 216 T N 9.326 123.573 114.554 -0.512 0.000 2.770 216 T HA 0.434 4.780 4.350 -0.007 0.000 0.297 216 T C -2.661 171.635 174.700 -0.674 0.000 0.997 216 T CA -2.337 59.490 62.100 -0.455 0.000 0.949 216 T CB 0.143 68.902 68.868 -0.182 0.000 0.941 216 T HN 0.554 nan 8.240 nan 0.000 0.457 217 P HA -0.073 nan 4.420 nan 0.000 0.267 217 P C -0.337 176.848 177.300 -0.192 0.000 1.158 217 P CA 0.308 63.190 63.100 -0.363 0.000 0.756 217 P CB 0.336 31.973 31.700 -0.105 0.000 0.766 218 D N 3.324 123.687 120.400 -0.061 0.000 2.416 218 D HA -0.019 4.617 4.640 -0.007 0.000 0.240 218 D C -0.024 176.304 176.300 0.046 0.000 1.250 218 D CA -0.196 53.809 54.000 0.007 0.000 0.967 218 D CB -0.071 40.772 40.800 0.071 0.000 1.059 218 D HN 0.527 nan 8.370 nan 0.000 0.512 219 Q N 1.099 120.919 119.800 0.033 0.000 2.903 219 Q HA 0.126 4.462 4.340 -0.007 0.000 0.342 219 Q C 0.256 176.294 176.000 0.063 0.000 0.808 219 Q CA -0.725 55.124 55.803 0.077 0.000 1.004 219 Q CB 0.241 29.027 28.738 0.080 0.000 1.470 219 Q HN 0.392 nan 8.270 nan 0.000 0.387 220 K N -0.635 119.770 120.400 0.007 0.000 2.418 220 K HA 0.010 4.325 4.320 -0.007 0.000 0.195 220 K C -0.033 176.516 176.600 -0.084 0.000 1.035 220 K CA 0.401 56.661 56.287 -0.045 0.000 1.003 220 K CB -0.163 32.273 32.500 -0.105 0.000 0.793 220 K HN 0.355 nan 8.250 nan 0.000 0.494 221 H N 1.348 120.464 119.070 0.077 0.000 3.792 221 H HA 0.029 4.580 4.556 -0.007 0.000 0.216 221 H C 0.456 175.842 175.328 0.096 0.000 1.525 221 H CA -0.092 56.005 56.048 0.082 0.000 1.309 221 H CB 0.186 29.983 29.762 0.059 0.000 1.540 221 H HN 0.326 nan 8.280 nan 0.000 0.711 222 Q N 1.156 121.078 119.800 0.202 0.000 2.204 222 Q HA 0.038 4.373 4.340 -0.007 0.000 0.209 222 Q C 0.343 176.575 176.000 0.387 0.000 0.861 222 Q CA -0.174 55.776 55.803 0.246 0.000 0.971 222 Q CB 0.211 29.105 28.738 0.260 0.000 1.095 222 Q HN -0.021 nan 8.270 nan 0.000 0.486 223 K N 1.640 122.231 120.400 0.317 0.000 2.449 223 K HA 0.045 4.360 4.320 -0.007 0.000 0.237 223 K C -1.044 175.609 176.600 0.089 0.000 1.265 223 K CA 0.164 56.650 56.287 0.332 0.000 1.193 223 K CB -0.593 32.039 32.500 0.220 0.000 1.515 223 K HN 0.298 nan 8.250 nan 0.000 0.259 224 E N 3.108 123.212 120.200 -0.161 0.000 3.284 224 E HA 0.166 4.512 4.350 -0.007 0.000 0.277 224 E C -2.442 173.887 176.600 -0.452 0.000 1.218 224 E CA -1.817 54.456 56.400 -0.212 0.000 0.925 224 E CB 0.491 30.143 29.700 -0.079 0.000 1.409 224 E HN 0.247 nan 8.360 nan 0.000 0.388 225 P HA 0.037 nan 4.420 nan 0.000 0.264 225 P C -2.369 174.784 177.300 -0.245 0.000 1.179 225 P CA -0.624 62.088 63.100 -0.646 0.000 0.763 225 P CB 0.028 31.578 31.700 -0.250 0.000 0.806 226 P HA 0.291 nan 4.420 nan 0.000 0.276 226 P C -0.749 176.322 177.300 -0.383 0.000 1.244 226 P CA -0.309 62.578 63.100 -0.355 0.000 0.801 226 P CB 0.501 31.886 31.700 -0.525 0.000 1.006 227 F N 0.262 120.229 119.950 0.028 0.000 2.394 227 F HA 0.347 4.869 4.527 -0.007 0.000 0.340 227 F C 0.777 176.670 175.800 0.154 0.000 1.105 227 F CA -0.868 57.191 58.000 0.098 0.000 1.124 227 F CB 0.448 39.517 39.000 0.115 0.000 1.145 227 F HN -0.053 nan 8.300 nan 0.000 0.505 228 L N 2.878 124.303 121.223 0.336 0.000 2.265 228 L HA 0.275 4.610 4.340 -0.007 0.000 0.288 228 L C -1.150 175.991 176.870 0.451 0.000 1.058 228 L CA -0.257 54.773 54.840 0.318 0.000 0.809 228 L CB 0.725 42.911 42.059 0.212 0.000 1.179 228 L HN 0.687 nan 8.230 nan 0.000 0.429 229 W N 6.482 127.933 121.300 0.251 0.000 2.884 229 W HA 0.439 5.095 4.660 -0.008 0.000 0.336 229 W C -0.038 176.658 176.519 0.297 0.000 1.038 229 W CA -1.189 56.310 57.345 0.257 0.000 1.247 229 W CB 1.183 30.786 29.460 0.239 0.000 1.351 229 W HN 0.509 nan 8.180 nan 0.000 0.446 230 M N 5.452 124.967 119.600 -0.142 0.000 2.682 230 M HA -0.238 4.238 4.480 -0.007 0.000 0.196 230 M C 1.227 177.452 176.300 -0.124 0.000 0.542 230 M CA 1.918 57.091 55.300 -0.211 0.000 0.593 230 M CB -1.577 30.609 32.600 -0.691 0.000 2.183 230 M HN 1.306 nan 8.290 nan 0.000 0.663 231 G N -1.045 107.715 108.800 -0.066 0.000 2.132 231 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.228 231 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.228 231 G C -0.492 174.164 174.900 -0.406 0.000 1.000 231 G CA 0.182 45.117 45.100 -0.275 0.000 0.693 231 G HN 0.614 nan 8.290 nan 0.000 0.515 232 Y N -0.408 119.942 120.300 0.084 0.000 2.536 232 Y HA 0.639 5.185 4.550 -0.007 0.000 0.347 232 Y C 0.363 176.388 175.900 0.208 0.000 1.000 232 Y CA -1.079 57.105 58.100 0.142 0.000 1.051 232 Y CB 1.613 40.139 38.460 0.111 0.000 1.259 232 Y HN 0.085 nan 8.280 nan 0.000 0.468 233 E N 2.377 122.813 120.200 0.393 0.000 2.092 233 E HA 0.336 4.681 4.350 -0.007 0.000 0.271 233 E C -1.521 175.219 176.600 0.234 0.000 0.919 233 E CA -0.740 55.787 56.400 0.212 0.000 0.760 233 E CB 1.054 30.818 29.700 0.106 0.000 1.106 233 E HN 0.315 nan 8.360 nan 0.000 0.408 234 L N 5.088 126.475 121.223 0.274 0.000 2.270 234 L HA 0.184 4.520 4.340 -0.007 0.000 0.286 234 L C 0.236 177.295 176.870 0.315 0.000 1.059 234 L CA -0.063 55.034 54.840 0.428 0.000 0.839 234 L CB -0.192 42.161 42.059 0.490 0.000 1.221 234 L HN 0.495 nan 8.230 nan 0.000 0.431 235 H N 3.522 122.874 119.070 0.470 0.000 2.497 235 H HA 0.313 4.865 4.556 -0.007 0.000 0.348 235 H C -1.488 174.085 175.328 0.408 0.000 1.335 235 H CA -1.781 54.471 56.048 0.341 0.000 1.395 235 H CB 0.505 30.399 29.762 0.219 0.000 1.658 235 H HN 0.244 nan 8.280 nan 0.000 0.613 236 P HA -0.099 nan 4.420 nan 0.000 0.215 236 P C 0.111 177.643 177.300 0.386 0.000 1.153 236 P CA 1.616 64.910 63.100 0.324 0.000 0.853 236 P CB 0.390 32.220 31.700 0.217 0.000 0.788 237 D N -1.859 118.776 120.400 0.392 0.000 2.760 237 D HA 0.181 4.816 4.640 -0.007 0.000 0.314 237 D C 0.116 176.554 176.300 0.230 0.000 1.464 237 D CA 0.069 54.296 54.000 0.379 0.000 0.797 237 D CB 0.962 41.882 40.800 0.199 0.000 1.149 237 D HN 0.166 nan 8.370 nan 0.000 0.455 238 K N 0.967 121.520 120.400 0.254 0.000 2.607 238 K HA 0.396 4.711 4.320 -0.007 0.000 0.287 238 K C -1.755 174.915 176.600 0.117 0.000 0.996 238 K CA -0.808 55.459 56.287 -0.034 0.000 0.876 238 K CB 2.261 34.743 32.500 -0.029 0.000 1.496 238 K HN 0.014 nan 8.250 nan 0.000 0.415 239 W N 0.817 122.125 121.300 0.013 0.000 3.127 239 W HA 0.555 5.210 4.660 -0.008 0.000 0.330 239 W C -1.537 175.092 176.519 0.184 0.000 1.187 239 W CA -0.886 56.535 57.345 0.127 0.000 1.198 239 W CB 1.039 30.490 29.460 -0.014 0.000 1.408 239 W HN 0.647 nan 8.180 nan 0.000 0.529 240 T N -0.988 113.842 114.554 0.459 0.000 2.909 240 T HA 0.556 4.902 4.350 -0.007 0.000 0.299 240 T C -1.125 173.853 174.700 0.462 0.000 1.073 240 T CA -0.665 61.623 62.100 0.313 0.000 0.999 240 T CB 2.001 71.009 68.868 0.234 0.000 1.098 240 T HN 0.386 nan 8.240 nan 0.000 0.477 241 V N 3.619 123.764 119.914 0.386 0.000 2.498 241 V HA 0.289 4.405 4.120 -0.007 0.000 0.279 241 V C 0.815 176.998 176.094 0.148 0.000 1.048 241 V CA -0.759 61.711 62.300 0.284 0.000 0.967 241 V CB 0.961 32.902 31.823 0.196 0.000 0.988 241 V HN 1.029 nan 8.190 nan 0.000 0.473 242 Q N 5.274 125.114 119.800 0.067 0.000 2.271 242 Q HA 0.283 4.619 4.340 -0.007 0.000 0.273 242 Q C -2.534 173.466 176.000 0.001 0.000 1.051 242 Q CA -1.515 54.306 55.803 0.029 0.000 0.901 242 Q CB -0.127 28.602 28.738 -0.016 0.000 1.174 242 Q HN 0.448 nan 8.270 nan 0.000 0.385 243 P HA -0.025 nan 4.420 nan 0.000 0.265 243 P C -1.068 176.189 177.300 -0.071 0.000 1.187 243 P CA 0.199 63.296 63.100 -0.005 0.000 0.766 243 P CB 0.386 32.082 31.700 -0.008 0.000 0.820 244 I N 3.271 123.775 120.570 -0.109 0.000 2.359 244 I HA 0.248 4.413 4.170 -0.007 0.000 0.294 244 I C -0.080 175.955 176.117 -0.137 0.000 0.987 244 I CA -0.499 60.705 61.300 -0.160 0.000 1.225 244 I CB 1.483 39.358 38.000 -0.209 0.000 1.366 244 I HN 0.065 nan 8.210 nan 0.000 0.466 245 V N 5.211 125.059 119.914 -0.111 0.000 2.448 245 V HA 0.598 4.714 4.120 -0.007 0.000 0.295 245 V C -0.342 175.717 176.094 -0.058 0.000 1.025 245 V CA -0.853 61.400 62.300 -0.079 0.000 0.859 245 V CB 1.234 33.023 31.823 -0.057 0.000 0.988 245 V HN 0.477 nan 8.190 nan 0.000 0.431 246 L N 5.416 126.616 121.223 -0.038 0.000 2.290 246 L HA 0.476 4.812 4.340 -0.007 0.000 0.284 246 L C -2.145 174.759 176.870 0.057 0.000 1.078 246 L CA -1.555 53.291 54.840 0.009 0.000 0.815 246 L CB 1.111 43.174 42.059 0.008 0.000 1.162 246 L HN 0.425 nan 8.230 nan 0.000 0.435 247 P HA 0.009 nan 4.420 nan 0.000 0.262 247 P C -0.895 176.505 177.300 0.165 0.000 1.199 247 P CA -0.038 63.107 63.100 0.076 0.000 0.763 247 P CB 0.277 32.001 31.700 0.040 0.000 0.790 248 E N 3.665 123.914 120.200 0.082 0.000 2.092 248 E HA 0.440 4.785 4.350 -0.007 0.000 0.271 248 E C -0.347 176.253 176.600 0.001 0.000 0.919 248 E CA -0.985 55.497 56.400 0.136 0.000 0.760 248 E CB 1.198 30.953 29.700 0.092 0.000 1.106 248 E HN 0.159 nan 8.360 nan 0.000 0.408 249 K N 2.692 123.057 120.400 -0.058 0.000 2.399 249 K HA 0.181 4.497 4.320 -0.007 0.000 0.260 249 K C 0.054 176.567 176.600 -0.146 0.000 1.049 249 K CA -0.796 55.328 56.287 -0.273 0.000 0.890 249 K CB 1.505 33.608 32.500 -0.662 0.000 1.430 249 K HN 0.473 nan 8.250 nan 0.000 0.459 250 D N 0.371 120.663 120.400 -0.179 0.000 2.121 250 D HA -0.002 4.633 4.640 -0.007 0.000 0.209 250 D C -0.185 176.096 176.300 -0.031 0.000 0.981 250 D CA 1.329 55.296 54.000 -0.055 0.000 0.875 250 D CB 0.230 40.996 40.800 -0.057 0.000 1.016 250 D HN 0.338 nan 8.370 nan 0.000 0.452 251 S N -1.140 114.477 115.700 -0.138 0.000 2.608 251 S HA 0.520 4.985 4.470 -0.007 0.000 0.291 251 S C -1.142 173.320 174.600 -0.230 0.000 1.146 251 S CA -0.626 57.550 58.200 -0.040 0.000 1.043 251 S CB 0.971 64.163 63.200 -0.013 0.000 1.037 251 S HN 0.251 nan 8.310 nan 0.000 0.520 252 W N 0.888 122.191 121.300 0.005 0.000 2.819 252 W HA 0.515 5.171 4.660 -0.007 0.000 0.337 252 W C 0.426 176.950 176.519 0.009 0.000 1.077 252 W CA -0.680 56.668 57.345 0.004 0.000 1.226 252 W CB 1.102 30.563 29.460 0.001 0.000 1.419 252 W HN 0.692 nan 8.180 nan 0.000 0.502 253 T N -2.437 112.248 114.554 0.219 0.000 2.937 253 T HA 0.408 4.753 4.350 -0.007 0.000 0.283 253 T C 0.690 175.473 174.700 0.138 0.000 1.012 253 T CA -0.719 61.465 62.100 0.138 0.000 0.997 253 T CB 1.074 69.988 68.868 0.077 0.000 1.136 253 T HN 0.189 nan 8.240 nan 0.000 0.551 254 V N 1.264 121.230 119.914 0.086 0.000 2.343 254 V HA -0.130 3.986 4.120 -0.007 0.000 0.247 254 V C 2.805 178.924 176.094 0.042 0.000 1.051 254 V CA 2.259 64.595 62.300 0.060 0.000 1.036 254 V CB -1.345 30.502 31.823 0.041 0.000 0.654 254 V HN 0.955 nan 8.190 nan 0.000 0.451 255 N N 0.429 119.137 118.700 0.015 0.000 2.166 255 N HA -0.168 4.568 4.740 -0.007 0.000 0.186 255 N C 1.467 177.006 175.510 0.048 0.000 1.019 255 N CA 1.654 54.699 53.050 -0.008 0.000 0.856 255 N CB -0.188 38.262 38.487 -0.062 0.000 0.993 255 N HN 0.478 nan 8.380 nan 0.000 0.426 256 D N 0.263 120.722 120.400 0.099 0.000 2.091 256 D HA -0.109 4.527 4.640 -0.007 0.000 0.199 256 D C 1.941 178.398 176.300 0.261 0.000 0.980 256 D CA 0.667 54.774 54.000 0.179 0.000 0.831 256 D CB -0.389 40.532 40.800 0.202 0.000 0.987 256 D HN 0.371 nan 8.370 nan 0.000 0.460 257 I N 0.433 121.155 120.570 0.253 0.000 2.493 257 I HA -0.236 3.930 4.170 -0.007 0.000 0.254 257 I C 2.362 178.510 176.117 0.052 0.000 1.160 257 I CA 0.800 62.170 61.300 0.116 0.000 1.445 257 I CB 0.135 38.148 38.000 0.022 0.000 1.086 257 I HN 0.042 nan 8.210 nan 0.000 0.433 258 C N 0.960 120.295 119.300 0.058 0.000 2.466 258 C HA -0.139 4.317 4.460 -0.007 0.000 0.278 258 C C 2.773 177.786 174.990 0.040 0.000 1.288 258 C CA 1.272 60.309 59.018 0.032 0.000 1.722 258 C CB -0.719 27.033 27.740 0.021 0.000 2.017 258 C HN 0.474 nan 8.230 nan 0.000 0.488 259 K N 0.485 120.921 120.400 0.059 0.000 2.148 259 K HA -0.067 4.249 4.320 -0.007 0.000 0.204 259 K C 1.753 178.400 176.600 0.079 0.000 1.050 259 K CA 1.202 57.528 56.287 0.065 0.000 0.942 259 K CB -0.602 31.939 32.500 0.068 0.000 0.724 259 K HN 0.506 nan 8.250 nan 0.000 0.446 260 L N -0.216 121.064 121.223 0.095 0.000 2.027 260 L HA -0.073 4.263 4.340 -0.007 0.000 0.206 260 L C 1.780 178.672 176.870 0.036 0.000 1.074 260 L CA 1.455 56.345 54.840 0.084 0.000 0.745 260 L CB -0.407 41.705 42.059 0.089 0.000 0.898 260 L HN 0.001 nan 8.230 nan 0.000 0.433 261 V N 0.185 120.109 119.914 0.017 0.000 2.427 261 V HA -0.163 3.953 4.120 -0.007 0.000 0.248 261 V C 2.646 178.761 176.094 0.035 0.000 1.051 261 V CA 1.539 63.844 62.300 0.007 0.000 1.048 261 V CB -1.744 30.075 31.823 -0.007 0.000 0.666 261 V HN 0.625 nan 8.190 nan 0.000 0.456 262 G N -0.151 108.677 108.800 0.046 0.000 2.491 262 G HA2 -0.352 3.604 3.960 -0.007 0.000 0.218 262 G HA3 -0.352 3.604 3.960 -0.007 0.000 0.218 262 G C 1.643 176.620 174.900 0.129 0.000 1.180 262 G CA 1.240 46.379 45.100 0.065 0.000 0.774 262 G HN 0.494 nan 8.290 nan 0.000 0.562 263 K N -0.263 120.220 120.400 0.138 0.000 2.296 263 K HA 0.211 4.526 4.320 -0.007 0.000 0.200 263 K C 2.460 179.140 176.600 0.134 0.000 1.048 263 K CA 0.178 56.573 56.287 0.180 0.000 0.966 263 K CB -0.129 32.415 32.500 0.074 0.000 0.754 263 K HN 0.340 nan 8.250 nan 0.000 0.466 264 L N 0.848 122.121 121.223 0.082 0.000 2.044 264 L HA -0.151 4.184 4.340 -0.007 0.000 0.205 264 L C 1.868 178.795 176.870 0.095 0.000 1.075 264 L CA 0.833 55.705 54.840 0.054 0.000 0.747 264 L CB -0.404 41.664 42.059 0.014 0.000 0.903 264 L HN 0.196 nan 8.230 nan 0.000 0.435 265 N N -0.674 118.084 118.700 0.096 0.000 2.348 265 N HA -0.246 4.489 4.740 -0.007 0.000 0.185 265 N C 1.419 177.024 175.510 0.159 0.000 1.019 265 N CA 0.981 54.084 53.050 0.089 0.000 0.880 265 N CB -0.195 38.321 38.487 0.048 0.000 0.965 265 N HN 0.464 nan 8.380 nan 0.000 0.437 266 W N 1.857 123.147 121.300 -0.016 0.000 2.418 266 W HA 0.105 4.760 4.660 -0.008 0.000 0.319 266 W C 2.179 178.687 176.519 -0.018 0.000 1.183 266 W CA 1.555 58.888 57.345 -0.021 0.000 1.327 266 W CB -1.028 28.416 29.460 -0.028 0.000 1.163 266 W HN 0.026 nan 8.180 nan 0.000 0.479 267 A N 0.838 123.806 122.820 0.246 0.000 2.019 267 A HA -0.208 4.108 4.320 -0.007 0.000 0.219 267 A C 2.142 179.838 177.584 0.187 0.000 1.164 267 A CA 2.753 54.878 52.037 0.147 0.000 0.644 267 A CB -1.279 17.744 19.000 0.039 0.000 0.805 267 A HN 0.413 nan 8.150 nan 0.000 0.449 268 S N -0.405 115.383 115.700 0.147 0.000 2.440 268 S HA -0.279 4.186 4.470 -0.007 0.000 0.240 268 S C 1.735 176.403 174.600 0.113 0.000 1.014 268 S CA 1.626 59.895 58.200 0.116 0.000 0.980 268 S CB -0.439 62.809 63.200 0.079 0.000 0.775 268 S HN 0.743 nan 8.310 nan 0.000 0.499 269 Q N -0.156 119.714 119.800 0.117 0.000 2.302 269 Q HA 0.260 4.596 4.340 -0.007 0.000 0.202 269 Q C 1.640 177.674 176.000 0.057 0.000 0.936 269 Q CA 0.734 56.581 55.803 0.074 0.000 0.886 269 Q CB -0.135 28.630 28.738 0.044 0.000 0.986 269 Q HN 0.554 nan 8.270 nan 0.000 0.487 270 I N -1.244 119.362 120.570 0.061 0.000 2.585 270 I HA -0.068 4.097 4.170 -0.007 0.000 0.254 270 I C 0.107 176.126 176.117 -0.162 0.000 1.129 270 I CA 0.762 62.021 61.300 -0.070 0.000 1.455 270 I CB 0.170 38.087 38.000 -0.138 0.000 1.111 270 I HN -0.024 nan 8.210 nan 0.000 0.433 271 Y N 1.939 122.266 120.300 0.045 0.000 2.409 271 Y HA 0.510 5.055 4.550 -0.007 0.000 0.339 271 Y C -2.315 173.613 175.900 0.047 0.000 1.033 271 Y CA -2.625 55.500 58.100 0.041 0.000 1.094 271 Y CB 1.230 39.696 38.460 0.011 0.000 1.210 271 Y HN -0.140 nan 8.280 nan 0.000 0.456 272 P HA 0.381 nan 4.420 nan 0.000 0.290 272 P C 0.279 177.649 177.300 0.117 0.000 1.283 272 P CA -0.084 63.103 63.100 0.144 0.000 0.869 272 P CB 2.183 33.968 31.700 0.142 0.000 1.100 273 G N 1.738 110.586 108.800 0.080 0.000 2.259 273 G HA2 -0.179 3.776 3.960 -0.007 0.000 0.217 273 G HA3 -0.179 3.776 3.960 -0.007 0.000 0.217 273 G C 0.195 175.113 174.900 0.030 0.000 1.001 273 G CA -0.410 44.719 45.100 0.048 0.000 0.627 273 G HN 0.476 nan 8.290 nan 0.000 0.501 274 I N 2.005 122.600 120.570 0.041 0.000 2.769 274 I HA 0.208 4.373 4.170 -0.007 0.000 0.285 274 I C 0.679 176.805 176.117 0.015 0.000 1.173 274 I CA 0.702 62.015 61.300 0.022 0.000 1.389 274 I CB 0.397 38.421 38.000 0.041 0.000 1.404 274 I HN 0.257 nan 8.210 nan 0.000 0.544 275 K N 6.248 126.646 120.400 -0.003 0.000 2.292 275 K HA 0.525 4.841 4.320 -0.007 0.000 0.257 275 K C 0.080 176.668 176.600 -0.020 0.000 0.940 275 K CA -0.527 55.755 56.287 -0.008 0.000 0.811 275 K CB 1.846 34.338 32.500 -0.012 0.000 1.120 275 K HN 0.427 nan 8.250 nan 0.000 0.428 276 V N 1.987 121.890 119.914 -0.019 0.000 2.988 276 V HA 0.269 4.385 4.120 -0.007 0.000 0.356 276 V C 1.326 177.400 176.094 -0.033 0.000 1.380 276 V CA -0.396 61.886 62.300 -0.030 0.000 1.184 276 V CB 0.111 31.922 31.823 -0.020 0.000 1.204 276 V HN 0.840 nan 8.190 nan 0.000 0.530 277 R N 0.653 121.135 120.500 -0.030 0.000 2.056 277 R HA -0.057 4.279 4.340 -0.007 0.000 0.227 277 R C 2.192 178.470 176.300 -0.038 0.000 1.149 277 R CA 1.832 57.915 56.100 -0.028 0.000 0.937 277 R CB -0.147 30.140 30.300 -0.022 0.000 0.835 277 R HN 0.528 nan 8.270 nan 0.000 0.430 278 Q N 0.653 120.427 119.800 -0.045 0.000 2.248 278 Q HA -0.184 4.151 4.340 -0.007 0.000 0.208 278 Q C 2.184 178.140 176.000 -0.074 0.000 0.984 278 Q CA 1.369 57.139 55.803 -0.054 0.000 0.875 278 Q CB -0.246 28.457 28.738 -0.059 0.000 0.910 278 Q HN 0.456 nan 8.270 nan 0.000 0.433 279 L N 0.440 121.611 121.223 -0.087 0.000 2.071 279 L HA -0.099 4.237 4.340 -0.007 0.000 0.201 279 L C 2.583 179.404 176.870 -0.082 0.000 1.076 279 L CA 1.145 55.916 54.840 -0.115 0.000 0.755 279 L CB -0.639 41.336 42.059 -0.141 0.000 0.915 279 L HN 0.218 nan 8.230 nan 0.000 0.445 280 S N -0.031 115.634 115.700 -0.058 0.000 2.402 280 S HA -0.259 4.207 4.470 -0.007 0.000 0.233 280 S C 1.844 176.427 174.600 -0.028 0.000 1.030 280 S CA 1.258 59.436 58.200 -0.037 0.000 1.003 280 S CB -0.522 62.662 63.200 -0.027 0.000 0.813 280 S HN 0.330 nan 8.310 nan 0.000 0.477 281 K N 0.323 120.705 120.400 -0.030 0.000 2.360 281 K HA 0.048 4.364 4.320 -0.007 0.000 0.201 281 K C 0.333 176.922 176.600 -0.017 0.000 1.046 281 K CA 0.638 56.913 56.287 -0.021 0.000 0.940 281 K CB -0.404 32.083 32.500 -0.022 0.000 0.748 281 K HN 0.313 nan 8.250 nan 0.000 0.465 282 L N 0.986 122.193 121.223 -0.027 0.000 2.862 282 L HA 0.073 4.409 4.340 -0.007 0.000 0.240 282 L C 0.662 177.531 176.870 -0.002 0.000 1.283 282 L CA 0.813 55.642 54.840 -0.018 0.000 1.117 282 L CB -0.071 41.966 42.059 -0.037 0.000 1.444 282 L HN 0.072 nan 8.230 nan 0.000 0.456 283 L N -0.414 120.810 121.223 0.002 0.000 3.122 283 L HA 0.223 4.559 4.340 -0.007 0.000 0.274 283 L C 0.440 177.321 176.870 0.019 0.000 1.222 283 L CA -0.621 54.227 54.840 0.012 0.000 1.028 283 L CB 0.028 42.091 42.059 0.007 0.000 1.386 283 L HN 0.313 nan 8.230 nan 0.000 0.578 284 R N 0.875 121.386 120.500 0.018 0.000 2.623 284 R HA 0.542 4.878 4.340 -0.007 0.000 0.271 284 R C 0.588 176.907 176.300 0.032 0.000 1.043 284 R CA 0.307 56.420 56.100 0.022 0.000 1.083 284 R CB -0.606 29.705 30.300 0.018 0.000 0.974 284 R HN 0.164 nan 8.270 nan 0.000 0.436 285 G N 0.152 108.972 108.800 0.033 0.000 2.796 285 G HA2 -0.232 3.724 3.960 -0.007 0.000 0.571 285 G HA3 -0.232 3.724 3.960 -0.007 0.000 0.571 285 G C -0.042 174.887 174.900 0.048 0.000 1.370 285 G CA -0.165 44.960 45.100 0.042 0.000 0.856 285 G HN 0.958 nan 8.290 nan 0.000 0.538 286 T N -0.121 114.467 114.554 0.056 0.000 3.284 286 T HA 0.336 4.682 4.350 -0.007 0.000 0.249 286 T C 0.867 175.617 174.700 0.084 0.000 0.944 286 T CA 0.746 62.882 62.100 0.061 0.000 0.919 286 T CB -0.688 68.212 68.868 0.053 0.000 1.089 286 T HN 0.646 nan 8.240 nan 0.000 0.576 287 K N 1.666 122.119 120.400 0.088 0.000 2.448 287 K HA 0.467 4.782 4.320 -0.007 0.000 0.278 287 K C 0.628 177.309 176.600 0.136 0.000 1.009 287 K CA -0.288 56.069 56.287 0.117 0.000 0.995 287 K CB 0.395 32.952 32.500 0.095 0.000 0.917 287 K HN 0.458 nan 8.250 nan 0.000 0.481 288 A N 3.869 126.817 122.820 0.213 0.000 2.586 288 A HA -0.108 4.208 4.320 -0.007 0.000 0.231 288 A C 1.076 178.749 177.584 0.149 0.000 1.055 288 A CA -0.105 52.094 52.037 0.270 0.000 0.756 288 A CB 0.110 19.380 19.000 0.450 0.000 0.988 288 A HN 0.890 nan 8.150 nan 0.000 0.509 289 L N 2.084 123.336 121.223 0.048 0.000 2.046 289 L HA -0.078 4.257 4.340 -0.007 0.000 0.208 289 L C 2.290 179.113 176.870 -0.080 0.000 1.077 289 L CA 2.762 57.525 54.840 -0.129 0.000 0.747 289 L CB -0.465 41.320 42.059 -0.458 0.000 0.896 289 L HN 0.870 nan 8.230 nan 0.000 0.432 290 T N -2.061 112.489 114.554 -0.008 0.000 3.285 290 T HA 0.276 4.622 4.350 -0.007 0.000 0.232 290 T C -0.021 174.755 174.700 0.127 0.000 0.973 290 T CA -0.540 61.607 62.100 0.079 0.000 1.023 290 T CB -0.474 68.506 68.868 0.187 0.000 1.158 290 T HN 0.084 nan 8.240 nan 0.000 0.590 291 E N 1.333 121.597 120.200 0.106 0.000 2.218 291 E HA 0.319 4.664 4.350 -0.007 0.000 0.263 291 E C -0.415 176.238 176.600 0.090 0.000 0.879 291 E CA -0.821 55.641 56.400 0.103 0.000 0.762 291 E CB 2.366 32.137 29.700 0.118 0.000 1.166 291 E HN 0.205 nan 8.360 nan 0.000 0.415 292 V N 4.705 124.667 119.914 0.081 0.000 2.509 292 V HA -0.001 4.115 4.120 -0.007 0.000 0.297 292 V C 0.618 176.769 176.094 0.094 0.000 1.014 292 V CA 0.670 63.024 62.300 0.090 0.000 1.127 292 V CB -0.332 31.534 31.823 0.071 0.000 0.925 292 V HN 0.497 nan 8.190 nan 0.000 0.480 293 I N 7.826 128.467 120.570 0.118 0.000 2.418 293 I HA 0.367 4.533 4.170 -0.007 0.000 0.287 293 I C -2.150 174.034 176.117 0.111 0.000 1.008 293 I CA -2.014 59.344 61.300 0.096 0.000 1.104 293 I CB 2.481 40.528 38.000 0.078 0.000 1.264 293 I HN 0.459 nan 8.210 nan 0.000 0.438 294 P HA 0.142 nan 4.420 nan 0.000 0.271 294 P C -0.681 176.638 177.300 0.032 0.000 1.226 294 P CA -0.110 63.037 63.100 0.078 0.000 0.765 294 P CB 0.831 32.565 31.700 0.057 0.000 0.835 295 L N 2.686 123.918 121.223 0.014 0.000 2.360 295 L HA 0.125 4.461 4.340 -0.007 0.000 0.276 295 L C 1.769 178.612 176.870 -0.044 0.000 1.121 295 L CA 0.022 54.815 54.840 -0.079 0.000 0.845 295 L CB 0.412 42.353 42.059 -0.196 0.000 1.143 295 L HN 0.466 nan 8.230 nan 0.000 0.452 296 T N 0.952 115.475 114.554 -0.051 0.000 2.681 296 T HA -0.080 4.266 4.350 -0.007 0.000 0.333 296 T C 1.147 175.825 174.700 -0.036 0.000 1.049 296 T CA 0.056 62.136 62.100 -0.033 0.000 1.002 296 T CB 0.857 69.705 68.868 -0.032 0.000 1.161 296 T HN 0.749 nan 8.240 nan 0.000 0.519 297 E N -0.329 119.855 120.200 -0.026 0.000 2.208 297 E HA -0.036 4.310 4.350 -0.007 0.000 0.193 297 E C 1.874 178.454 176.600 -0.033 0.000 0.988 297 E CA 1.192 57.577 56.400 -0.024 0.000 0.828 297 E CB 0.004 29.695 29.700 -0.015 0.000 0.763 297 E HN 0.575 nan 8.360 nan 0.000 0.478 298 E N -0.553 119.623 120.200 -0.040 0.000 2.140 298 E HA 0.132 4.477 4.350 -0.007 0.000 0.191 298 E C 1.752 178.311 176.600 -0.067 0.000 0.973 298 E CA 0.943 57.315 56.400 -0.046 0.000 0.829 298 E CB -0.264 29.412 29.700 -0.040 0.000 0.781 298 E HN 0.306 nan 8.360 nan 0.000 0.466 299 A N 1.148 123.916 122.820 -0.086 0.000 1.933 299 A HA -0.182 4.134 4.320 -0.007 0.000 0.218 299 A C 1.896 179.387 177.584 -0.154 0.000 1.175 299 A CA 1.375 53.331 52.037 -0.136 0.000 0.628 299 A CB -0.281 18.620 19.000 -0.165 0.000 0.814 299 A HN 0.049 nan 8.150 nan 0.000 0.444 300 E N -0.829 119.304 120.200 -0.111 0.000 2.216 300 E HA -0.064 4.282 4.350 -0.007 0.000 0.192 300 E C 1.874 178.437 176.600 -0.062 0.000 0.988 300 E CA 0.629 56.977 56.400 -0.085 0.000 0.834 300 E CB -0.198 29.478 29.700 -0.040 0.000 0.772 300 E HN 0.520 nan 8.360 nan 0.000 0.479 301 L N 1.344 122.534 121.223 -0.056 0.000 2.095 301 L HA -0.039 4.297 4.340 -0.007 0.000 0.204 301 L C 2.189 179.028 176.870 -0.051 0.000 1.080 301 L CA 1.764 56.578 54.840 -0.044 0.000 0.759 301 L CB -0.331 41.706 42.059 -0.036 0.000 0.914 301 L HN 0.010 nan 8.230 nan 0.000 0.439 302 E N -0.806 119.356 120.200 -0.064 0.000 2.106 302 E HA -0.238 4.107 4.350 -0.007 0.000 0.192 302 E C 2.127 178.682 176.600 -0.075 0.000 0.984 302 E CA 1.150 57.511 56.400 -0.065 0.000 0.806 302 E CB -0.137 29.520 29.700 -0.072 0.000 0.750 302 E HN 0.398 nan 8.360 nan 0.000 0.458 303 L N 0.434 121.598 121.223 -0.099 0.000 2.201 303 L HA -0.010 4.326 4.340 -0.007 0.000 0.212 303 L C 2.010 178.842 176.870 -0.064 0.000 1.105 303 L CA 1.792 56.570 54.840 -0.102 0.000 0.775 303 L CB -0.371 41.596 42.059 -0.153 0.000 0.913 303 L HN 0.136 nan 8.230 nan 0.000 0.440 304 A N -1.116 121.673 122.820 -0.052 0.000 1.930 304 A HA -0.048 4.268 4.320 -0.007 0.000 0.215 304 A C 2.079 179.638 177.584 -0.041 0.000 1.176 304 A CA 1.010 53.024 52.037 -0.037 0.000 0.632 304 A CB -0.325 18.657 19.000 -0.029 0.000 0.819 304 A HN 0.450 nan 8.150 nan 0.000 0.445 305 E N 0.990 121.164 120.200 -0.043 0.000 2.028 305 E HA -0.164 4.182 4.350 -0.007 0.000 0.191 305 E C 1.683 178.252 176.600 -0.051 0.000 0.988 305 E CA 1.346 57.722 56.400 -0.041 0.000 0.799 305 E CB -0.662 29.017 29.700 -0.035 0.000 0.755 305 E HN 0.569 nan 8.360 nan 0.000 0.447 306 N N 1.145 119.811 118.700 -0.057 0.000 2.061 306 N HA -0.184 4.552 4.740 -0.007 0.000 0.193 306 N C 1.787 177.238 175.510 -0.099 0.000 1.030 306 N CA 1.164 54.171 53.050 -0.071 0.000 0.856 306 N CB -0.452 37.995 38.487 -0.066 0.000 1.023 306 N HN 0.143 nan 8.380 nan 0.000 0.424 307 R N 1.095 121.546 120.500 -0.081 0.000 2.105 307 R HA -0.135 4.201 4.340 -0.007 0.000 0.239 307 R C 1.611 177.854 176.300 -0.096 0.000 1.135 307 R CA 1.617 57.667 56.100 -0.083 0.000 0.967 307 R CB 0.001 30.272 30.300 -0.049 0.000 0.861 307 R HN 0.559 nan 8.270 nan 0.000 0.442 308 E N -0.557 119.596 120.200 -0.079 0.000 2.442 308 E HA -0.057 4.289 4.350 -0.007 0.000 0.195 308 E C 1.812 178.357 176.600 -0.092 0.000 1.030 308 E CA 0.281 56.637 56.400 -0.073 0.000 0.869 308 E CB -0.028 29.643 29.700 -0.048 0.000 0.857 308 E HN 0.378 nan 8.360 nan 0.000 0.505 309 I N 1.425 121.927 120.570 -0.113 0.000 2.110 309 I HA -0.204 3.961 4.170 -0.007 0.000 0.236 309 I C 1.224 177.178 176.117 -0.271 0.000 1.068 309 I CA 0.824 62.048 61.300 -0.127 0.000 1.333 309 I CB -0.141 37.799 38.000 -0.100 0.000 1.054 309 I HN 0.194 nan 8.210 nan 0.000 0.402 310 L N 0.894 121.833 121.223 -0.474 0.000 2.919 310 L HA 0.114 4.450 4.340 -0.007 0.000 0.242 310 L C 0.997 177.598 176.870 -0.449 0.000 1.366 310 L CA 0.423 54.727 54.840 -0.893 0.000 1.212 310 L CB -1.499 39.879 42.059 -1.135 0.000 1.604 310 L HN 0.245 nan 8.230 nan 0.000 0.433 311 K N -0.520 119.734 120.400 -0.244 0.000 2.410 311 K HA 0.315 4.630 4.320 -0.007 0.000 0.200 311 K C -0.558 176.003 176.600 -0.066 0.000 1.023 311 K CA -0.145 56.065 56.287 -0.129 0.000 1.149 311 K CB 0.197 32.645 32.500 -0.088 0.000 0.859 311 K HN 0.470 nan 8.250 nan 0.000 0.514 312 E N -0.180 119.997 120.200 -0.038 0.000 2.383 312 E HA 0.443 4.788 4.350 -0.007 0.000 0.275 312 E C -3.041 173.610 176.600 0.085 0.000 0.918 312 E CA -2.813 53.601 56.400 0.023 0.000 0.764 312 E CB 0.302 30.018 29.700 0.026 0.000 1.252 312 E HN -0.175 nan 8.360 nan 0.000 0.449 313 P HA 0.255 nan 4.420 nan 0.000 0.269 313 P C -0.859 176.354 177.300 -0.145 0.000 1.209 313 P CA -0.445 62.666 63.100 0.019 0.000 0.776 313 P CB 0.593 32.314 31.700 0.035 0.000 0.876 314 V N 3.382 123.202 119.914 -0.157 0.000 2.540 314 V HA 0.461 4.577 4.120 -0.007 0.000 0.302 314 V C -0.297 175.541 176.094 -0.427 0.000 1.035 314 V CA -0.465 61.638 62.300 -0.329 0.000 0.873 314 V CB 1.357 33.111 31.823 -0.114 0.000 0.992 314 V HN 0.762 nan 8.190 nan 0.000 0.428 315 H N 1.547 120.404 119.070 -0.354 0.000 2.949 315 H HA 0.992 5.543 4.556 -0.007 0.000 0.356 315 H C -0.097 174.545 175.328 -1.143 0.000 1.212 315 H CA -0.885 54.668 56.048 -0.825 0.000 1.136 315 H CB 1.948 31.440 29.762 -0.450 0.000 1.869 315 H HN 0.958 nan 8.280 nan 0.000 0.556 316 G N -0.852 107.095 108.800 -1.423 0.000 2.451 316 G HA2 0.496 4.451 3.960 -0.007 0.000 0.292 316 G HA3 0.496 4.451 3.960 -0.007 0.000 0.292 316 G C -1.104 173.387 174.900 -0.683 0.000 1.427 316 G CA -0.384 44.249 45.100 -0.779 0.000 0.792 316 G HN 1.011 nan 8.290 nan 0.000 0.498 317 V N -2.069 117.801 119.914 -0.074 0.000 3.267 317 V HA 0.852 4.967 4.120 -0.007 0.000 0.317 317 V C -0.106 176.071 176.094 0.139 0.000 1.131 317 V CA -1.311 60.962 62.300 -0.045 0.000 1.031 317 V CB 1.042 32.894 31.823 0.050 0.000 1.159 317 V HN 0.723 nan 8.190 nan 0.000 0.454 318 Y N -0.528 119.990 120.300 0.364 0.000 2.334 318 Y HA 0.472 5.017 4.550 -0.007 0.000 0.325 318 Y C -0.061 176.033 175.900 0.323 0.000 1.308 318 Y CA -0.096 58.215 58.100 0.352 0.000 1.389 318 Y CB 0.621 39.235 38.460 0.257 0.000 1.328 318 Y HN 0.729 nan 8.280 nan 0.000 0.532 319 Y N 1.733 122.258 120.300 0.374 0.000 2.319 319 Y HA 0.207 4.752 4.550 -0.008 0.000 0.328 319 Y C -0.666 175.324 175.900 0.151 0.000 1.133 319 Y CA -1.216 57.022 58.100 0.229 0.000 1.265 319 Y CB 0.646 39.302 38.460 0.326 0.000 1.218 319 Y HN 0.500 nan 8.280 nan 0.000 0.508 320 D N 8.580 128.698 120.400 -0.470 0.000 2.461 320 D HA 0.300 4.935 4.640 -0.007 0.000 0.240 320 D C -2.048 173.737 176.300 -0.859 0.000 1.094 320 D CA -2.563 51.149 54.000 -0.479 0.000 0.868 320 D CB 1.627 42.309 40.800 -0.198 0.000 1.062 320 D HN 0.353 nan 8.370 nan 0.000 0.530 321 P HA -0.152 nan 4.420 nan 0.000 0.226 321 P C 1.015 178.163 177.300 -0.254 0.000 1.146 321 P CA 0.711 63.455 63.100 -0.593 0.000 0.773 321 P CB 0.288 31.853 31.700 -0.225 0.000 0.772 322 S N -1.216 114.353 115.700 -0.218 0.000 2.388 322 S HA 0.008 4.473 4.470 -0.007 0.000 0.223 322 S C 1.142 175.675 174.600 -0.112 0.000 1.034 322 S CA 0.228 58.355 58.200 -0.122 0.000 0.963 322 S CB -0.579 62.565 63.200 -0.093 0.000 0.827 322 S HN 0.091 nan 8.310 nan 0.000 0.481 323 K N 1.657 121.972 120.400 -0.142 0.000 2.107 323 K HA 0.304 4.620 4.320 -0.007 0.000 0.251 323 K C -0.724 175.805 176.600 -0.119 0.000 1.012 323 K CA -0.570 55.648 56.287 -0.114 0.000 0.920 323 K CB 0.253 32.688 32.500 -0.107 0.000 1.033 323 K HN 0.239 nan 8.250 nan 0.000 0.478 324 D N 0.767 121.102 120.400 -0.109 0.000 2.377 324 D HA 0.149 4.785 4.640 -0.007 0.000 0.245 324 D C -0.604 175.585 176.300 -0.186 0.000 1.196 324 D CA -0.273 53.653 54.000 -0.124 0.000 0.962 324 D CB 0.582 41.309 40.800 -0.122 0.000 1.127 324 D HN 0.026 nan 8.370 nan 0.000 0.471 325 L N 1.544 122.627 121.223 -0.233 0.000 2.287 325 L HA 0.359 4.695 4.340 -0.007 0.000 0.287 325 L C -0.926 175.668 176.870 -0.460 0.000 1.022 325 L CA -0.381 54.236 54.840 -0.372 0.000 0.814 325 L CB 0.888 42.711 42.059 -0.394 0.000 1.217 325 L HN 0.198 nan 8.230 nan 0.000 0.420 326 I N 4.135 124.328 120.570 -0.627 0.000 2.441 326 I HA 0.755 4.920 4.170 -0.007 0.000 0.295 326 I C -0.057 175.592 176.117 -0.779 0.000 0.994 326 I CA -0.314 60.545 61.300 -0.736 0.000 1.144 326 I CB 1.912 39.350 38.000 -0.937 0.000 1.314 326 I HN 0.642 nan 8.210 nan 0.000 0.445 327 A N 4.733 127.208 122.820 -0.575 0.000 2.371 327 A HA 0.822 5.138 4.320 -0.007 0.000 0.311 327 A C -0.832 176.701 177.584 -0.085 0.000 1.068 327 A CA -0.512 51.318 52.037 -0.344 0.000 0.744 327 A CB 1.269 19.956 19.000 -0.521 0.000 1.239 327 A HN 0.699 nan 8.150 nan 0.000 0.435 328 E N 1.681 121.955 120.200 0.124 0.000 2.248 328 E HA 0.687 5.032 4.350 -0.007 0.000 0.267 328 E C -1.552 175.195 176.600 0.245 0.000 0.877 328 E CA -0.480 56.033 56.400 0.189 0.000 0.759 328 E CB 1.556 31.386 29.700 0.217 0.000 1.182 328 E HN 0.623 nan 8.360 nan 0.000 0.418 329 I N 2.972 123.673 120.570 0.217 0.000 2.509 329 I HA 0.314 4.480 4.170 -0.007 0.000 0.293 329 I C -0.867 175.397 176.117 0.246 0.000 1.020 329 I CA -0.827 60.628 61.300 0.259 0.000 1.088 329 I CB 1.996 40.112 38.000 0.193 0.000 1.267 329 I HN 0.420 nan 8.210 nan 0.000 0.430 330 Q N 4.182 124.150 119.800 0.279 0.000 2.394 330 Q HA 0.418 4.754 4.340 -0.007 0.000 0.273 330 Q C -0.816 175.282 176.000 0.163 0.000 1.089 330 Q CA -0.895 55.023 55.803 0.191 0.000 0.812 330 Q CB 2.446 31.244 28.738 0.100 0.000 1.353 330 Q HN 0.339 nan 8.270 nan 0.000 0.438 331 K N 1.565 121.929 120.400 -0.060 0.000 2.285 331 K HA 0.081 4.396 4.320 -0.007 0.000 0.286 331 K C 0.184 176.563 176.600 -0.368 0.000 1.072 331 K CA 0.137 56.068 56.287 -0.594 0.000 0.913 331 K CB 0.689 32.797 32.500 -0.654 0.000 1.067 331 K HN 0.731 nan 8.250 nan 0.000 0.479 332 Q N 3.043 122.607 119.800 -0.394 0.000 2.424 332 Q HA 0.078 4.414 4.340 -0.007 0.000 0.204 332 Q C 0.014 175.887 176.000 -0.211 0.000 0.933 332 Q CA 0.669 56.346 55.803 -0.210 0.000 0.929 332 Q CB 0.271 28.934 28.738 -0.125 0.000 1.037 332 Q HN 1.015 nan 8.270 nan 0.000 0.511 333 G N 0.656 109.268 108.800 -0.314 0.000 2.692 333 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.686 333 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.686 333 G C -0.647 174.148 174.900 -0.174 0.000 1.243 333 G CA -0.354 44.619 45.100 -0.212 0.000 0.782 333 G HN 0.323 nan 8.290 nan 0.000 0.625 334 Q N -1.720 118.004 119.800 -0.127 0.000 2.481 334 Q HA 0.040 4.376 4.340 -0.007 0.000 0.283 334 Q C 1.796 177.747 176.000 -0.082 0.000 1.292 334 Q CA 2.820 58.571 55.803 -0.087 0.000 0.819 334 Q CB -1.566 27.131 28.738 -0.068 0.000 1.202 334 Q HN 2.817 nan 8.270 nan 0.000 0.446 335 G N -0.505 108.238 108.800 -0.096 0.000 2.283 335 G HA2 -0.340 3.616 3.960 -0.007 0.000 0.280 335 G HA3 -0.340 3.616 3.960 -0.007 0.000 0.280 335 G C -0.135 174.748 174.900 -0.027 0.000 1.029 335 G CA 0.721 45.812 45.100 -0.015 0.000 0.840 335 G HN 0.416 nan 8.290 nan 0.000 0.505 336 Q N -1.786 117.884 119.800 -0.216 0.000 2.342 336 Q HA 0.704 5.039 4.340 -0.007 0.000 0.267 336 Q C -0.811 174.990 176.000 -0.331 0.000 1.038 336 Q CA -0.813 54.919 55.803 -0.118 0.000 0.832 336 Q CB 1.655 30.346 28.738 -0.077 0.000 1.323 336 Q HN 0.377 nan 8.270 nan 0.000 0.448 337 W N 0.756 122.123 121.300 0.111 0.000 2.915 337 W HA 0.513 5.168 4.660 -0.009 0.000 0.337 337 W C -0.450 176.181 176.519 0.187 0.000 1.102 337 W CA -0.570 56.873 57.345 0.162 0.000 1.224 337 W CB 1.999 31.604 29.460 0.242 0.000 1.416 337 W HN 0.532 nan 8.180 nan 0.000 0.503 338 T N -0.140 114.627 114.554 0.355 0.000 2.912 338 T HA 0.837 5.183 4.350 -0.007 0.000 0.288 338 T C -1.183 173.720 174.700 0.339 0.000 1.030 338 T CA -0.671 61.579 62.100 0.251 0.000 1.020 338 T CB 1.876 70.811 68.868 0.112 0.000 1.056 338 T HN 0.510 nan 8.240 nan 0.000 0.480 339 Y N -0.609 119.794 120.300 0.172 0.000 2.609 339 Y HA 0.774 5.319 4.550 -0.007 0.000 0.336 339 Y C -1.774 174.212 175.900 0.143 0.000 1.129 339 Y CA -1.391 56.803 58.100 0.156 0.000 1.040 339 Y CB 1.378 39.932 38.460 0.156 0.000 1.310 339 Y HN 0.654 nan 8.280 nan 0.000 0.460 340 Q N 2.635 122.628 119.800 0.322 0.000 2.331 340 Q HA 0.686 5.021 4.340 -0.007 0.000 0.272 340 Q C -1.562 174.632 176.000 0.324 0.000 1.062 340 Q CA -0.598 55.356 55.803 0.252 0.000 0.806 340 Q CB 3.253 32.107 28.738 0.193 0.000 1.312 340 Q HN 0.774 nan 8.270 nan 0.000 0.431 341 I N 3.421 124.148 120.570 0.263 0.000 2.389 341 I HA 0.554 4.720 4.170 -0.007 0.000 0.288 341 I C -1.171 174.977 176.117 0.051 0.000 0.999 341 I CA -0.981 60.344 61.300 0.042 0.000 1.129 341 I CB 0.687 38.702 38.000 0.026 0.000 1.288 341 I HN 0.683 nan 8.210 nan 0.000 0.444 342 Y N 3.221 123.436 120.300 -0.141 0.000 2.655 342 Y HA 0.516 5.061 4.550 -0.008 0.000 0.336 342 Y C -0.135 175.667 175.900 -0.164 0.000 1.154 342 Y CA -0.867 57.157 58.100 -0.127 0.000 1.055 342 Y CB 1.213 39.612 38.460 -0.101 0.000 1.295 342 Y HN 0.406 nan 8.280 nan 0.000 0.465 343 Q N 0.047 119.870 119.800 0.037 0.000 2.477 343 Q HA 0.264 4.599 4.340 -0.007 0.000 0.252 343 Q C -0.686 175.374 176.000 0.101 0.000 0.869 343 Q CA 0.228 56.005 55.803 -0.045 0.000 0.969 343 Q CB 1.167 29.868 28.738 -0.061 0.000 1.144 343 Q HN 0.740 nan 8.270 nan 0.000 0.577 344 E N 1.472 121.776 120.200 0.173 0.000 2.195 344 E HA 0.308 4.654 4.350 -0.007 0.000 0.271 344 E C -2.627 174.011 176.600 0.063 0.000 0.923 344 E CA -2.396 54.076 56.400 0.119 0.000 0.790 344 E CB 1.770 31.509 29.700 0.065 0.000 1.155 344 E HN -0.105 nan 8.360 nan 0.000 0.402 345 P HA -0.109 nan 4.420 nan 0.000 0.263 345 P C -0.586 176.499 177.300 -0.357 0.000 1.175 345 P CA 0.739 63.531 63.100 -0.513 0.000 0.761 345 P CB 0.032 31.523 31.700 -0.349 0.000 0.794 346 F N 0.129 119.836 119.950 -0.404 0.000 2.890 346 F HA -0.290 4.233 4.527 -0.007 0.000 0.346 346 F C 0.628 176.330 175.800 -0.163 0.000 0.660 346 F CA 1.002 58.848 58.000 -0.257 0.000 1.091 346 F CB -1.716 37.178 39.000 -0.178 0.000 1.535 346 F HN 0.339 nan 8.300 nan 0.000 0.314 347 K N 1.908 122.306 120.400 -0.003 0.000 2.356 347 K HA 0.256 4.572 4.320 -0.007 0.000 0.243 347 K C -0.180 176.457 176.600 0.063 0.000 1.072 347 K CA -0.487 55.816 56.287 0.028 0.000 1.014 347 K CB 0.344 32.871 32.500 0.045 0.000 1.523 347 K HN 0.071 nan 8.250 nan 0.000 0.455 348 N N 2.456 121.193 118.700 0.062 0.000 2.525 348 N HA 0.081 4.817 4.740 -0.007 0.000 0.271 348 N C 0.942 176.562 175.510 0.183 0.000 1.194 348 N CA -0.026 53.109 53.050 0.141 0.000 0.964 348 N CB 1.366 39.929 38.487 0.127 0.000 1.126 348 N HN 0.338 nan 8.380 nan 0.000 0.452 349 L N 0.563 121.929 121.223 0.238 0.000 2.168 349 L HA 0.153 4.489 4.340 -0.007 0.000 0.203 349 L C 0.908 178.080 176.870 0.502 0.000 1.078 349 L CA 0.840 55.895 54.840 0.358 0.000 0.780 349 L CB 0.140 42.338 42.059 0.232 0.000 0.939 349 L HN 0.488 nan 8.230 nan 0.000 0.451 350 K N -0.386 120.243 120.400 0.382 0.000 2.557 350 K HA 0.316 4.632 4.320 -0.007 0.000 0.261 350 K C -1.234 175.504 176.600 0.230 0.000 0.932 350 K CA -0.382 56.133 56.287 0.379 0.000 0.829 350 K CB 2.014 34.721 32.500 0.346 0.000 1.358 350 K HN -0.006 nan 8.250 nan 0.000 0.430 351 T N -0.645 113.966 114.554 0.094 0.000 2.907 351 T HA 0.943 5.288 4.350 -0.007 0.000 0.290 351 T C 0.082 174.531 174.700 -0.419 0.000 1.066 351 T CA -0.436 61.563 62.100 -0.170 0.000 1.012 351 T CB 2.045 70.868 68.868 -0.076 0.000 1.184 351 T HN 0.765 nan 8.240 nan 0.000 0.522 352 G N 0.261 108.560 108.800 -0.835 0.000 2.342 352 G HA2 0.564 4.520 3.960 -0.007 0.000 0.297 352 G HA3 0.564 4.520 3.960 -0.007 0.000 0.297 352 G C -2.154 172.528 174.900 -0.364 0.000 1.313 352 G CA -1.054 43.685 45.100 -0.601 0.000 0.830 352 G HN 0.807 nan 8.290 nan 0.000 0.506 353 K N -0.963 119.480 120.400 0.071 0.000 2.443 353 K HA 0.594 4.910 4.320 -0.007 0.000 0.251 353 K C -1.877 174.983 176.600 0.434 0.000 0.972 353 K CA -0.867 55.579 56.287 0.265 0.000 0.833 353 K CB 3.013 35.608 32.500 0.159 0.000 1.317 353 K HN 0.554 nan 8.250 nan 0.000 0.441 354 Y N -0.250 120.246 120.300 0.325 0.000 2.485 354 Y HA 0.567 5.113 4.550 -0.007 0.000 0.345 354 Y C -1.366 174.686 175.900 0.254 0.000 0.998 354 Y CA -0.851 57.402 58.100 0.256 0.000 1.059 354 Y CB 2.075 40.645 38.460 0.185 0.000 1.234 354 Y HN 0.636 nan 8.280 nan 0.000 0.461 355 A N 6.619 128.982 122.820 -0.762 0.000 3.165 355 A HA 0.508 4.824 4.320 -0.007 0.000 0.331 355 A C 0.678 177.933 177.584 -0.548 0.000 1.034 355 A CA -0.374 51.413 52.037 -0.416 0.000 0.906 355 A CB -0.343 18.546 19.000 -0.185 0.000 1.054 355 A HN 0.995 nan 8.150 nan 0.000 0.484 356 R N -0.591 119.613 120.500 -0.494 0.000 3.793 356 R HA -0.241 4.095 4.340 -0.007 0.000 0.464 356 R C 0.164 176.351 176.300 -0.190 0.000 0.241 356 R CA 2.153 58.144 56.100 -0.182 0.000 1.464 356 R CB -0.700 29.571 30.300 -0.047 0.000 0.954 356 R HN 0.714 nan 8.270 nan 0.000 0.583 357 M N -0.703 118.851 119.600 -0.077 0.000 2.732 357 M HA 0.257 4.733 4.480 -0.007 0.000 0.272 357 M C -0.795 175.497 176.300 -0.014 0.000 1.203 357 M CA -0.391 54.899 55.300 -0.016 0.000 0.841 357 M CB 1.855 34.473 32.600 0.029 0.000 1.685 357 M HN 0.524 nan 8.290 nan 0.000 0.492 358 R N 0.809 121.311 120.500 0.003 0.000 2.586 358 R HA 0.333 4.669 4.340 -0.007 0.000 0.306 358 R C 0.425 176.724 176.300 -0.001 0.000 1.079 358 R CA -0.031 56.069 56.100 -0.000 0.000 1.083 358 R CB 0.445 30.750 30.300 0.007 0.000 1.306 358 R HN 0.717 nan 8.270 nan 0.000 0.567 359 G N -0.245 108.553 108.800 -0.004 0.000 3.135 359 G HA2 0.534 4.490 3.960 -0.007 0.000 0.159 359 G HA3 0.534 4.490 3.960 -0.007 0.000 0.159 359 G C 0.112 174.970 174.900 -0.069 0.000 1.244 359 G CA 0.278 45.365 45.100 -0.021 0.000 0.965 359 G HN 0.125 nan 8.290 nan 0.000 0.599 360 A N -1.967 120.767 122.820 -0.144 0.000 1.949 360 A HA 0.439 4.755 4.320 -0.007 0.000 0.200 360 A C 0.445 177.819 177.584 -0.350 0.000 1.832 360 A CA 0.131 51.969 52.037 -0.333 0.000 1.004 360 A CB -0.068 18.579 19.000 -0.589 0.000 1.102 360 A HN 0.520 nan 8.150 nan 0.000 0.595 361 H N -0.083 119.026 119.070 0.065 0.000 2.466 361 H HA 0.647 5.199 4.556 -0.007 0.000 0.338 361 H C -0.588 174.781 175.328 0.068 0.000 1.091 361 H CA 0.308 56.393 56.048 0.062 0.000 1.207 361 H CB 1.495 31.297 29.762 0.066 0.000 1.466 361 H HN 0.338 nan 8.280 nan 0.000 0.493 362 T N 1.439 116.088 114.554 0.157 0.000 2.590 362 T HA 0.424 4.770 4.350 -0.007 0.000 0.282 362 T C -1.282 173.453 174.700 0.060 0.000 0.989 362 T CA -0.880 61.278 62.100 0.097 0.000 1.091 362 T CB 1.934 70.848 68.868 0.076 0.000 1.460 362 T HN 0.828 nan 8.240 nan 0.000 0.499 363 N N -0.260 118.445 118.700 0.009 0.000 3.134 363 N HA 0.243 4.979 4.740 -0.007 0.000 0.235 363 N C -0.355 175.106 175.510 -0.081 0.000 1.092 363 N CA -0.236 52.780 53.050 -0.057 0.000 1.038 363 N CB 0.960 39.328 38.487 -0.199 0.000 1.684 363 N HN 0.396 nan 8.380 nan 0.000 0.551 364 D N 1.252 121.666 120.400 0.023 0.000 2.126 364 D HA -0.148 4.488 4.640 -0.007 0.000 0.190 364 D C 1.688 177.937 176.300 -0.083 0.000 1.001 364 D CA 1.931 56.015 54.000 0.140 0.000 0.841 364 D CB -0.102 40.838 40.800 0.234 0.000 0.949 364 D HN 0.407 nan 8.370 nan 0.000 0.446 365 V N 0.684 120.391 119.914 -0.344 0.000 2.392 365 V HA -0.252 3.863 4.120 -0.007 0.000 0.249 365 V C 2.285 178.085 176.094 -0.490 0.000 1.059 365 V CA 1.581 63.571 62.300 -0.515 0.000 1.051 365 V CB -0.416 30.815 31.823 -0.986 0.000 0.658 365 V HN 0.199 nan 8.190 nan 0.000 0.455 366 K N -0.452 119.644 120.400 -0.506 0.000 1.984 366 K HA -0.157 4.158 4.320 -0.007 0.000 0.209 366 K C 2.416 178.891 176.600 -0.208 0.000 1.046 366 K CA 1.357 57.494 56.287 -0.250 0.000 0.934 366 K CB -0.294 32.109 32.500 -0.162 0.000 0.717 366 K HN 0.426 nan 8.250 nan 0.000 0.438 367 Q N 0.761 120.456 119.800 -0.176 0.000 2.096 367 Q HA -0.236 4.100 4.340 -0.007 0.000 0.208 367 Q C 2.260 177.867 176.000 -0.654 0.000 0.993 367 Q CA 1.435 57.119 55.803 -0.198 0.000 0.862 367 Q CB -0.477 28.310 28.738 0.082 0.000 0.915 367 Q HN 0.233 nan 8.270 nan 0.000 0.416 368 L N 0.747 121.476 121.223 -0.824 0.000 2.083 368 L HA -0.141 4.194 4.340 -0.007 0.000 0.209 368 L C 2.110 178.537 176.870 -0.738 0.000 1.083 368 L CA 2.002 56.245 54.840 -0.995 0.000 0.752 368 L CB -0.832 40.802 42.059 -0.709 0.000 0.899 368 L HN 0.125 nan 8.230 nan 0.000 0.433 369 T N -0.495 113.744 114.554 -0.526 0.000 2.708 369 T HA -0.173 4.173 4.350 -0.007 0.000 0.266 369 T C 1.653 176.087 174.700 -0.443 0.000 1.037 369 T CA 1.731 63.565 62.100 -0.443 0.000 1.146 369 T CB -0.281 68.488 68.868 -0.165 0.000 0.865 369 T HN 0.482 nan 8.240 nan 0.000 0.435 370 E N 1.320 121.288 120.200 -0.387 0.000 2.118 370 E HA -0.090 4.256 4.350 -0.007 0.000 0.195 370 E C 2.539 178.673 176.600 -0.776 0.000 0.992 370 E CA 0.988 57.147 56.400 -0.402 0.000 0.804 370 E CB -0.268 29.327 29.700 -0.174 0.000 0.741 370 E HN 0.496 nan 8.360 nan 0.000 0.458 371 A N 1.026 123.234 122.820 -1.021 0.000 1.858 371 A HA -0.162 4.154 4.320 -0.007 0.000 0.216 371 A C 2.551 179.713 177.584 -0.703 0.000 1.190 371 A CA 1.333 52.725 52.037 -1.075 0.000 0.617 371 A CB -0.837 17.637 19.000 -0.877 0.000 0.827 371 A HN 0.126 nan 8.150 nan 0.000 0.443 372 V N 0.188 119.679 119.914 -0.705 0.000 2.282 372 V HA -0.380 3.736 4.120 -0.007 0.000 0.249 372 V C 2.703 178.497 176.094 -0.500 0.000 1.057 372 V CA 2.458 64.272 62.300 -0.810 0.000 1.032 372 V CB -1.046 30.113 31.823 -1.106 0.000 0.645 372 V HN 0.667 nan 8.190 nan 0.000 0.447 373 Q N -0.503 119.040 119.800 -0.427 0.000 2.061 373 Q HA -0.232 4.104 4.340 -0.007 0.000 0.204 373 Q C 2.440 178.323 176.000 -0.195 0.000 0.984 373 Q CA 1.484 57.139 55.803 -0.247 0.000 0.846 373 Q CB -0.264 28.358 28.738 -0.193 0.000 0.902 373 Q HN 0.527 nan 8.270 nan 0.000 0.421 374 K N 0.446 120.674 120.400 -0.286 0.000 2.026 374 K HA -0.147 4.168 4.320 -0.007 0.000 0.208 374 K C 2.093 178.590 176.600 -0.172 0.000 1.048 374 K CA 1.056 57.215 56.287 -0.214 0.000 0.929 374 K CB -0.336 31.990 32.500 -0.291 0.000 0.713 374 K HN 0.160 nan 8.250 nan 0.000 0.439 375 I N 1.395 121.827 120.570 -0.231 0.000 2.163 375 I HA -0.258 3.907 4.170 -0.007 0.000 0.243 375 I C 2.332 178.448 176.117 -0.001 0.000 1.085 375 I CA 1.532 62.732 61.300 -0.167 0.000 1.347 375 I CB -0.749 37.186 38.000 -0.109 0.000 1.044 375 I HN 0.165 nan 8.210 nan 0.000 0.408 376 T N -0.189 114.414 114.554 0.081 0.000 2.635 376 T HA -0.219 4.127 4.350 -0.007 0.000 0.267 376 T C 1.909 176.632 174.700 0.038 0.000 1.040 376 T CA 2.298 64.457 62.100 0.098 0.000 1.156 376 T CB -0.635 68.288 68.868 0.092 0.000 0.863 376 T HN 0.390 nan 8.240 nan 0.000 0.430 377 T N 1.476 116.032 114.554 0.004 0.000 2.708 377 T HA -0.110 4.235 4.350 -0.007 0.000 0.266 377 T C 1.920 176.604 174.700 -0.027 0.000 1.037 377 T CA 1.442 63.538 62.100 -0.007 0.000 1.146 377 T CB -0.319 68.541 68.868 -0.014 0.000 0.865 377 T HN 0.530 nan 8.240 nan 0.000 0.435 378 E N 0.784 120.962 120.200 -0.037 0.000 2.085 378 E HA -0.150 4.196 4.350 -0.007 0.000 0.194 378 E C 2.303 178.842 176.600 -0.101 0.000 0.994 378 E CA 1.340 57.700 56.400 -0.067 0.000 0.801 378 E CB -0.057 29.620 29.700 -0.039 0.000 0.743 378 E HN 0.378 nan 8.360 nan 0.000 0.453 379 S N 0.418 116.133 115.700 0.025 0.000 2.383 379 S HA -0.107 4.358 4.470 -0.007 0.000 0.227 379 S C 1.946 176.599 174.600 0.088 0.000 1.026 379 S CA 0.955 59.276 58.200 0.202 0.000 0.981 379 S CB -0.168 63.181 63.200 0.248 0.000 0.818 379 S HN 0.302 nan 8.310 nan 0.000 0.472 380 I N 1.094 121.679 120.570 0.025 0.000 2.394 380 I HA -0.113 4.052 4.170 -0.007 0.000 0.251 380 I C 2.084 178.160 176.117 -0.068 0.000 1.136 380 I CA 0.755 62.057 61.300 0.004 0.000 1.425 380 I CB -0.353 37.655 38.000 0.014 0.000 1.079 380 I HN 0.151 nan 8.210 nan 0.000 0.425 381 V N 0.947 120.791 119.914 -0.116 0.000 2.358 381 V HA -0.232 3.884 4.120 -0.007 0.000 0.246 381 V C 2.292 178.218 176.094 -0.279 0.000 1.047 381 V CA 1.445 63.651 62.300 -0.158 0.000 1.035 381 V CB -0.300 31.436 31.823 -0.145 0.000 0.658 381 V HN 0.275 nan 8.190 nan 0.000 0.452 382 I N -1.575 118.698 120.570 -0.496 0.000 2.277 382 I HA -0.101 4.065 4.170 -0.007 0.000 0.243 382 I C 2.143 177.695 176.117 -0.942 0.000 1.094 382 I CA 1.626 62.387 61.300 -0.898 0.000 1.393 382 I CB -0.906 36.049 38.000 -1.741 0.000 1.078 382 I HN 0.433 nan 8.210 nan 0.000 0.417 383 W N 0.128 121.267 121.300 -0.269 0.000 2.993 383 W HA 0.357 5.013 4.660 -0.006 0.000 0.290 383 W C 1.566 177.964 176.519 -0.202 0.000 1.203 383 W CA 0.903 58.018 57.345 -0.382 0.000 1.582 383 W CB -0.123 29.005 29.460 -0.552 0.000 1.033 383 W HN 0.374 nan 8.180 nan 0.000 0.594 384 G N 1.802 110.617 108.800 0.025 0.000 2.175 384 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.244 384 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.244 384 G C 0.157 175.097 174.900 0.067 0.000 0.982 384 G CA 0.582 45.704 45.100 0.036 0.000 0.641 384 G HN 0.314 nan 8.290 nan 0.000 0.527 385 K N -0.510 119.949 120.400 0.097 0.000 2.532 385 K HA 0.686 5.001 4.320 -0.007 0.000 0.265 385 K C -0.605 176.032 176.600 0.062 0.000 0.948 385 K CA -0.689 55.644 56.287 0.076 0.000 0.842 385 K CB 1.183 33.728 32.500 0.075 0.000 1.392 385 K HN 0.000 nan 8.250 nan 0.000 0.436 386 T N 3.399 117.976 114.554 0.037 0.000 2.918 386 T HA 0.296 4.642 4.350 -0.007 0.000 0.302 386 T C -2.127 172.515 174.700 -0.096 0.000 1.045 386 T CA -0.699 61.406 62.100 0.008 0.000 1.114 386 T CB 0.712 69.617 68.868 0.062 0.000 0.965 386 T HN 0.510 nan 8.240 nan 0.000 0.540 387 P HA 0.429 nan 4.420 nan 0.000 0.285 387 P C -0.988 175.988 177.300 -0.541 0.000 1.280 387 P CA -0.955 61.885 63.100 -0.433 0.000 0.862 387 P CB 1.317 32.672 31.700 -0.574 0.000 1.153 388 K N 0.833 120.973 120.400 -0.433 0.000 2.218 388 K HA 0.391 4.707 4.320 -0.007 0.000 0.276 388 K C -0.409 175.950 176.600 -0.401 0.000 1.022 388 K CA -0.110 56.005 56.287 -0.287 0.000 0.946 388 K CB 0.295 32.686 32.500 -0.181 0.000 1.000 388 K HN 0.353 nan 8.250 nan 0.000 0.468 389 F N 1.642 121.543 119.950 -0.083 0.000 2.443 389 F HA 0.320 4.842 4.527 -0.009 0.000 0.335 389 F C 0.406 176.209 175.800 0.005 0.000 1.104 389 F CA -0.672 57.284 58.000 -0.072 0.000 1.013 389 F CB 1.519 40.449 39.000 -0.117 0.000 1.136 389 F HN 0.133 nan 8.300 nan 0.000 0.470 390 K N 5.071 125.588 120.400 0.196 0.000 2.425 390 K HA 0.592 4.907 4.320 -0.007 0.000 0.259 390 K C -1.289 175.403 176.600 0.153 0.000 0.978 390 K CA -0.375 56.006 56.287 0.156 0.000 0.883 390 K CB 1.340 33.891 32.500 0.086 0.000 1.110 390 K HN 0.520 nan 8.250 nan 0.000 0.436 391 L N 4.165 125.493 121.223 0.176 0.000 2.354 391 L HA 0.506 4.842 4.340 -0.007 0.000 0.269 391 L C -2.109 174.844 176.870 0.137 0.000 1.005 391 L CA -2.221 52.662 54.840 0.071 0.000 0.819 391 L CB 2.139 44.086 42.059 -0.187 0.000 1.311 391 L HN 0.417 nan 8.230 nan 0.000 0.423 392 P HA 0.267 nan 4.420 nan 0.000 0.214 392 P C -0.725 176.743 177.300 0.281 0.000 1.826 392 P CA 0.263 63.457 63.100 0.156 0.000 0.977 392 P CB 0.448 32.214 31.700 0.111 0.000 1.930 393 I N 0.061 120.906 120.570 0.459 0.000 2.787 393 I HA 0.207 4.373 4.170 -0.007 0.000 0.294 393 I C -0.814 175.498 176.117 0.325 0.000 1.365 393 I CA -0.806 60.653 61.300 0.265 0.000 1.029 393 I CB 2.631 40.612 38.000 -0.031 0.000 1.313 393 I HN -0.129 nan 8.210 nan 0.000 0.431 394 Q N 4.470 124.261 119.800 -0.014 0.000 2.443 394 Q HA 0.169 4.505 4.340 -0.007 0.000 0.232 394 Q C 0.224 176.363 176.000 0.231 0.000 1.026 394 Q CA -0.278 55.391 55.803 -0.222 0.000 0.924 394 Q CB 0.955 29.511 28.738 -0.304 0.000 1.256 394 Q HN 0.477 nan 8.270 nan 0.000 0.519 395 K N 1.100 121.563 120.400 0.104 0.000 2.365 395 K HA -0.117 4.199 4.320 -0.007 0.000 0.199 395 K C 1.444 178.166 176.600 0.204 0.000 1.045 395 K CA 0.986 57.387 56.287 0.190 0.000 0.962 395 K CB 0.255 32.693 32.500 -0.103 0.000 0.759 395 K HN 0.460 nan 8.250 nan 0.000 0.469 396 E N -1.197 119.059 120.200 0.093 0.000 2.170 396 E HA -0.027 4.319 4.350 -0.007 0.000 0.191 396 E C 1.640 178.305 176.600 0.109 0.000 0.981 396 E CA 1.191 57.638 56.400 0.079 0.000 0.830 396 E CB -0.112 29.595 29.700 0.011 0.000 0.775 396 E HN 0.150 nan 8.360 nan 0.000 0.470 397 T N 0.529 115.150 114.554 0.112 0.000 2.777 397 T HA -0.155 4.191 4.350 -0.007 0.000 0.266 397 T C 1.313 176.125 174.700 0.187 0.000 1.040 397 T CA 0.981 63.140 62.100 0.099 0.000 1.141 397 T CB -0.322 68.576 68.868 0.050 0.000 0.868 397 T HN 0.402 nan 8.240 nan 0.000 0.444 398 W N 2.109 123.480 121.300 0.119 0.000 2.418 398 W HA -0.072 4.579 4.660 -0.014 0.000 0.292 398 W C 1.658 178.353 176.519 0.293 0.000 1.213 398 W CA 0.798 58.251 57.345 0.179 0.000 1.283 398 W CB -0.029 29.526 29.460 0.159 0.000 1.119 398 W HN 0.193 nan 8.180 nan 0.000 0.542 399 E N 0.008 120.325 120.200 0.195 0.000 2.153 399 E HA -0.150 4.195 4.350 -0.007 0.000 0.194 399 E C 1.996 178.687 176.600 0.153 0.000 0.988 399 E CA 1.847 58.360 56.400 0.188 0.000 0.811 399 E CB -0.661 29.160 29.700 0.202 0.000 0.746 399 E HN 0.237 nan 8.360 nan 0.000 0.466 400 T N 0.484 115.097 114.554 0.098 0.000 2.857 400 T HA -0.103 4.243 4.350 -0.007 0.000 0.266 400 T C 1.370 176.093 174.700 0.039 0.000 1.048 400 T CA 0.704 62.845 62.100 0.068 0.000 1.139 400 T CB -0.180 68.730 68.868 0.069 0.000 0.874 400 T HN 0.419 nan 8.240 nan 0.000 0.455 401 W N 0.160 121.331 121.300 -0.216 0.000 2.453 401 W HA -0.053 4.601 4.660 -0.011 0.000 0.289 401 W C 1.760 178.066 176.519 -0.354 0.000 1.215 401 W CA 0.160 57.315 57.345 -0.317 0.000 1.297 401 W CB -0.367 28.848 29.460 -0.408 0.000 1.113 401 W HN 0.383 nan 8.180 nan 0.000 0.551 402 W N 2.819 123.709 121.300 -0.684 0.000 2.721 402 W HA -0.133 4.523 4.660 -0.006 0.000 0.245 402 W C 2.107 178.416 176.519 -0.350 0.000 1.276 402 W CA 2.917 59.865 57.345 -0.661 0.000 1.342 402 W CB -0.172 28.852 29.460 -0.727 0.000 1.135 402 W HN -0.108 nan 8.180 nan 0.000 0.654 403 T N -4.476 109.836 114.554 -0.403 0.000 2.987 403 T HA 0.113 4.459 4.350 -0.007 0.000 0.248 403 T C 1.231 175.729 174.700 -0.337 0.000 0.997 403 T CA 0.523 62.340 62.100 -0.472 0.000 1.013 403 T CB -0.075 68.654 68.868 -0.231 0.000 1.077 403 T HN -0.073 nan 8.240 nan 0.000 0.483 404 E N 0.287 120.332 120.200 -0.260 0.000 2.478 404 E HA 0.279 4.624 4.350 -0.007 0.000 0.194 404 E C -0.610 175.841 176.600 -0.250 0.000 1.045 404 E CA -0.151 56.141 56.400 -0.180 0.000 0.868 404 E CB -0.001 29.649 29.700 -0.082 0.000 0.885 404 E HN 0.591 nan 8.360 nan 0.000 0.505 405 Y N 0.474 120.353 120.300 -0.703 0.000 2.327 405 Y HA 0.180 4.725 4.550 -0.008 0.000 0.336 405 Y C 0.216 175.714 175.900 -0.670 0.000 1.035 405 Y CA -1.845 55.635 58.100 -1.034 0.000 1.165 405 Y CB 0.330 37.731 38.460 -1.765 0.000 1.181 405 Y HN 0.102 nan 8.280 nan 0.000 0.494 406 W N 2.702 123.539 121.300 -0.771 0.000 2.961 406 W HA 0.179 4.835 4.660 -0.006 0.000 0.240 406 W C -0.540 175.600 176.519 -0.632 0.000 1.305 406 W CA -0.285 56.698 57.345 -0.604 0.000 1.465 406 W CB -0.520 28.678 29.460 -0.437 0.000 1.135 406 W HN 0.368 nan 8.180 nan 0.000 0.688 407 Q N 1.005 120.203 119.800 -1.002 0.000 2.309 407 Q HA 0.545 4.880 4.340 -0.007 0.000 0.264 407 Q C -0.082 175.747 176.000 -0.285 0.000 1.008 407 Q CA -0.814 54.674 55.803 -0.524 0.000 0.853 407 Q CB 1.990 30.409 28.738 -0.532 0.000 1.314 407 Q HN 0.073 nan 8.270 nan 0.000 0.448 408 A N 1.890 124.643 122.820 -0.110 0.000 2.565 408 A HA 0.250 4.566 4.320 -0.007 0.000 0.237 408 A C 0.112 177.771 177.584 0.124 0.000 1.053 408 A CA 0.780 52.818 52.037 0.001 0.000 0.755 408 A CB 0.296 19.317 19.000 0.035 0.000 0.980 408 A HN 0.595 nan 8.150 nan 0.000 0.506 409 T N 1.564 116.280 114.554 0.269 0.000 2.942 409 T HA 0.533 4.878 4.350 -0.007 0.000 0.327 409 T C -1.836 173.310 174.700 0.744 0.000 1.360 409 T CA -0.253 62.118 62.100 0.452 0.000 1.055 409 T CB 0.726 69.864 68.868 0.450 0.000 1.261 409 T HN 1.236 nan 8.240 nan 0.000 0.485 410 W N 4.486 126.054 121.300 0.447 0.000 3.248 410 W HA 0.717 5.370 4.660 -0.010 0.000 0.311 410 W C -2.686 173.882 176.519 0.081 0.000 1.258 410 W CA -0.814 56.758 57.345 0.378 0.000 1.191 410 W CB 1.004 30.605 29.460 0.236 0.000 1.389 410 W HN 0.620 nan 8.180 nan 0.000 0.561 411 I N 5.478 125.418 120.570 -1.051 0.000 2.533 411 I HA 0.446 4.611 4.170 -0.007 0.000 0.290 411 I C -1.837 173.207 176.117 -1.788 0.000 1.056 411 I CA -2.507 57.971 61.300 -1.370 0.000 1.057 411 I CB 1.930 39.027 38.000 -1.504 0.000 1.240 411 I HN 0.194 nan 8.210 nan 0.000 0.423 412 P HA 0.050 nan 4.420 nan 0.000 0.286 412 P C -0.934 176.213 177.300 -0.255 0.000 1.278 412 P CA -0.401 62.174 63.100 -0.875 0.000 0.785 412 P CB 0.184 31.691 31.700 -0.322 0.000 1.269 413 E N 0.534 120.735 120.200 0.002 0.000 2.344 413 E HA 0.199 4.545 4.350 -0.007 0.000 0.270 413 E C -0.642 176.058 176.600 0.167 0.000 1.021 413 E CA -0.476 55.954 56.400 0.051 0.000 0.887 413 E CB 0.060 29.776 29.700 0.027 0.000 0.997 413 E HN 0.369 nan 8.360 nan 0.000 0.429 414 W N 1.827 123.054 121.300 -0.122 0.000 3.047 414 W HA 0.585 5.249 4.660 0.006 0.000 0.341 414 W C -1.198 175.297 176.519 -0.040 0.000 1.225 414 W CA -1.158 56.141 57.345 -0.077 0.000 1.150 414 W CB 0.706 30.071 29.460 -0.159 0.000 1.470 414 W HN 0.636 nan 8.180 nan 0.000 0.578 415 E N 1.287 121.619 120.200 0.220 0.000 2.210 415 E HA 0.386 4.732 4.350 -0.007 0.000 0.266 415 E C -1.751 175.035 176.600 0.311 0.000 0.883 415 E CA -0.875 55.587 56.400 0.104 0.000 0.761 415 E CB 2.304 32.036 29.700 0.053 0.000 1.156 415 E HN 0.291 nan 8.360 nan 0.000 0.412 416 F N 5.525 125.549 119.950 0.122 0.000 2.456 416 F HA 0.298 4.823 4.527 -0.003 0.000 0.358 416 F C -0.702 175.169 175.800 0.119 0.000 1.095 416 F CA -0.488 57.638 58.000 0.209 0.000 1.216 416 F CB 0.724 39.817 39.000 0.155 0.000 1.125 416 F HN 0.152 nan 8.300 nan 0.000 0.549 417 V N 3.681 123.262 119.914 -0.555 0.000 2.459 417 V HA 0.394 4.510 4.120 -0.007 0.000 0.295 417 V C 0.105 175.605 176.094 -0.990 0.000 1.029 417 V CA -0.859 61.099 62.300 -0.571 0.000 0.874 417 V CB 1.423 33.118 31.823 -0.213 0.000 0.985 417 V HN 0.907 nan 8.190 nan 0.000 0.438 418 N N 2.586 120.826 118.700 -0.767 0.000 2.484 418 N HA 0.132 4.867 4.740 -0.007 0.000 0.245 418 N C -0.176 175.227 175.510 -0.180 0.000 1.184 418 N CA -0.208 52.548 53.050 -0.490 0.000 0.884 418 N CB 0.113 38.480 38.487 -0.201 0.000 1.182 418 N HN 0.873 nan 8.380 nan 0.000 0.493 419 T N 1.562 116.018 114.554 -0.163 0.000 2.749 419 T HA 0.320 4.666 4.350 -0.007 0.000 0.287 419 T C -2.385 172.306 174.700 -0.016 0.000 0.970 419 T CA -1.167 60.896 62.100 -0.061 0.000 0.980 419 T CB 1.770 70.610 68.868 -0.047 0.000 0.924 419 T HN 0.100 nan 8.240 nan 0.000 0.456 420 P HA 0.277 nan 4.420 nan 0.000 0.274 420 P C -2.342 174.963 177.300 0.009 0.000 1.237 420 P CA -1.269 61.843 63.100 0.020 0.000 0.793 420 P CB -0.119 31.595 31.700 0.023 0.000 0.977 421 P HA 0.213 nan 4.420 nan 0.000 0.287 421 P C -0.617 176.703 177.300 0.032 0.000 1.281 421 P CA -0.038 63.073 63.100 0.019 0.000 0.781 421 P CB 0.702 32.409 31.700 0.012 0.000 0.903 422 L N 2.973 124.223 121.223 0.045 0.000 2.452 422 L HA 0.231 4.567 4.340 -0.007 0.000 0.267 422 L C 0.897 177.782 176.870 0.026 0.000 1.188 422 L CA -0.754 54.129 54.840 0.070 0.000 0.821 422 L CB 0.830 42.948 42.059 0.098 0.000 1.102 422 L HN 0.269 nan 8.230 nan 0.000 0.470 423 V N 0.640 120.585 119.914 0.053 0.000 2.427 423 V HA 0.717 4.833 4.120 -0.007 0.000 0.286 423 V C -0.447 175.594 176.094 -0.089 0.000 1.034 423 V CA -0.609 61.706 62.300 0.025 0.000 0.893 423 V CB 1.265 33.174 31.823 0.143 0.000 0.982 423 V HN 0.924 nan 8.190 nan 0.000 0.452 424 K N 4.017 124.277 120.400 -0.232 0.000 2.575 424 K HA 0.644 4.959 4.320 -0.007 0.000 0.279 424 K C -1.473 174.873 176.600 -0.423 0.000 0.969 424 K CA -1.142 54.955 56.287 -0.316 0.000 0.868 424 K CB 1.867 34.145 32.500 -0.371 0.000 1.457 424 K HN 0.612 nan 8.250 nan 0.000 0.426 425 L N 1.614 122.663 121.223 -0.291 0.000 2.410 425 L HA 0.189 4.525 4.340 -0.007 0.000 0.273 425 L C 0.094 176.830 176.870 -0.223 0.000 1.152 425 L CA -0.396 54.310 54.840 -0.222 0.000 0.855 425 L CB 0.087 42.061 42.059 -0.141 0.000 1.129 425 L HN 0.678 nan 8.230 nan 0.000 0.463 426 W N 2.590 123.840 121.300 -0.084 0.000 3.077 426 W HA 0.115 4.774 4.660 -0.002 0.000 0.266 426 W C -0.068 176.567 176.519 0.193 0.000 1.300 426 W CA -0.197 57.189 57.345 0.067 0.000 1.586 426 W CB 0.075 29.622 29.460 0.145 0.000 1.103 426 W HN 0.494 nan 8.180 nan 0.000 0.652 427 Y N -2.645 117.780 120.300 0.209 0.000 2.620 427 Y HA 0.500 5.046 4.550 -0.006 0.000 0.331 427 Y C -1.042 174.929 175.900 0.118 0.000 1.173 427 Y CA -1.902 56.284 58.100 0.144 0.000 1.076 427 Y CB 0.374 38.919 38.460 0.142 0.000 1.336 427 Y HN -0.337 nan 8.280 nan 0.000 0.459 428 Q N 3.257 123.193 119.800 0.228 0.000 2.333 428 Q HA 0.500 4.836 4.340 -0.007 0.000 0.267 428 Q C -0.835 175.316 176.000 0.253 0.000 1.012 428 Q CA -0.882 55.022 55.803 0.168 0.000 0.824 428 Q CB 2.902 31.703 28.738 0.106 0.000 1.290 428 Q HN 0.857 nan 8.270 nan 0.000 0.449 429 L N 1.928 123.301 121.223 0.250 0.000 2.461 429 L HA 0.128 4.464 4.340 -0.007 0.000 0.272 429 L C 0.890 177.865 176.870 0.176 0.000 1.197 429 L CA -0.150 54.812 54.840 0.204 0.000 0.836 429 L CB 0.214 42.374 42.059 0.168 0.000 1.105 429 L HN 0.344 nan 8.230 nan 0.000 0.477 430 E N 1.796 122.121 120.200 0.208 0.000 2.366 430 E HA 0.044 4.390 4.350 -0.007 0.000 0.266 430 E C 0.256 177.044 176.600 0.314 0.000 1.051 430 E CA -0.190 56.355 56.400 0.240 0.000 0.884 430 E CB 1.252 31.108 29.700 0.260 0.000 1.006 430 E HN 0.365 nan 8.360 nan 0.000 0.417 431 K N 0.837 121.373 120.400 0.226 0.000 2.166 431 K HA 0.039 4.355 4.320 -0.007 0.000 0.201 431 K C 0.267 177.029 176.600 0.271 0.000 1.052 431 K CA 0.855 57.276 56.287 0.223 0.000 0.969 431 K CB 0.339 32.911 32.500 0.119 0.000 0.761 431 K HN 0.328 nan 8.250 nan 0.000 0.459 432 E N 1.170 121.424 120.200 0.090 0.000 2.202 432 E HA 0.253 4.598 4.350 -0.007 0.000 0.272 432 E C -2.486 173.780 176.600 -0.557 0.000 0.951 432 E CA -2.653 53.663 56.400 -0.140 0.000 0.813 432 E CB 0.774 30.423 29.700 -0.085 0.000 1.151 432 E HN -0.020 nan 8.360 nan 0.000 0.398 433 P HA 0.095 nan 4.420 nan 0.000 0.267 433 P C -0.109 176.940 177.300 -0.417 0.000 1.200 433 P CA 0.186 62.653 63.100 -1.056 0.000 0.772 433 P CB 0.563 31.878 31.700 -0.642 0.000 0.855 434 I N 2.267 122.688 120.570 -0.249 0.000 2.325 434 I HA 0.170 4.335 4.170 -0.007 0.000 0.291 434 I C 0.895 176.976 176.117 -0.059 0.000 1.019 434 I CA -0.956 60.287 61.300 -0.095 0.000 1.302 434 I CB 1.423 39.413 38.000 -0.017 0.000 1.401 434 I HN 0.083 nan 8.210 nan 0.000 0.485 435 V N 7.394 127.280 119.914 -0.047 0.000 2.488 435 V HA 0.537 4.652 4.120 -0.007 0.000 0.277 435 V C 1.029 177.118 176.094 -0.008 0.000 1.046 435 V CA 1.313 63.596 62.300 -0.027 0.000 0.986 435 V CB 0.498 32.305 31.823 -0.027 0.000 0.989 435 V HN 1.093 nan 8.190 nan 0.000 0.475 436 G N 4.694 113.494 108.800 0.000 0.000 2.254 436 G HA2 -0.109 3.847 3.960 -0.007 0.000 0.225 436 G HA3 -0.109 3.847 3.960 -0.007 0.000 0.225 436 G C 0.489 175.400 174.900 0.020 0.000 1.003 436 G CA 0.094 45.199 45.100 0.008 0.000 0.622 436 G HN 1.846 nan 8.290 nan 0.000 0.507 437 A N 0.532 123.369 122.820 0.028 0.000 2.354 437 A HA 0.653 4.969 4.320 -0.007 0.000 0.269 437 A C 0.397 178.021 177.584 0.067 0.000 1.109 437 A CA 0.551 52.620 52.037 0.053 0.000 0.800 437 A CB 0.519 19.556 19.000 0.062 0.000 1.045 437 A HN 0.644 nan 8.150 nan 0.000 0.489 438 E N 1.171 121.424 120.200 0.089 0.000 2.415 438 E HA 0.159 4.505 4.350 -0.007 0.000 0.263 438 E C -0.633 176.043 176.600 0.126 0.000 0.995 438 E CA 0.192 56.623 56.400 0.052 0.000 0.915 438 E CB 0.394 30.094 29.700 -0.001 0.000 0.951 438 E HN 0.538 nan 8.360 nan 0.000 0.449 439 T N 5.477 120.068 114.554 0.061 0.000 2.733 439 T HA 0.266 4.612 4.350 -0.007 0.000 0.294 439 T C -0.802 173.980 174.700 0.135 0.000 0.956 439 T CA -0.316 61.871 62.100 0.146 0.000 0.987 439 T CB -0.079 68.885 68.868 0.159 0.000 0.920 439 T HN 0.231 nan 8.240 nan 0.000 0.470 440 F N 2.712 122.670 119.950 0.014 0.000 2.410 440 F HA 0.375 4.898 4.527 -0.007 0.000 0.349 440 F C -0.028 175.802 175.800 0.051 0.000 1.117 440 F CA -1.159 56.860 58.000 0.032 0.000 1.104 440 F CB 0.690 39.602 39.000 -0.147 0.000 1.122 440 F HN 0.508 nan 8.300 nan 0.000 0.483 441 Y N 3.450 123.867 120.300 0.194 0.000 2.700 441 Y HA 0.400 4.946 4.550 -0.007 0.000 0.333 441 Y C 0.182 176.193 175.900 0.185 0.000 1.036 441 Y CA -1.190 56.993 58.100 0.139 0.000 1.287 441 Y CB 0.388 38.891 38.460 0.071 0.000 1.132 441 Y HN 0.377 nan 8.280 nan 0.000 0.510 442 V N -0.594 119.474 119.914 0.257 0.000 2.953 442 V HA 0.736 4.852 4.120 -0.007 0.000 0.304 442 V C -0.284 175.910 176.094 0.167 0.000 1.073 442 V CA -0.290 62.157 62.300 0.245 0.000 1.064 442 V CB 1.913 33.856 31.823 0.200 0.000 1.047 442 V HN 0.540 nan 8.190 nan 0.000 0.478 443 D N 0.017 120.507 120.400 0.151 0.000 2.710 443 D HA 0.723 5.359 4.640 -0.007 0.000 0.276 443 D C -0.631 175.728 176.300 0.098 0.000 1.267 443 D CA 0.623 54.688 54.000 0.109 0.000 0.772 443 D CB 1.828 42.677 40.800 0.082 0.000 1.299 443 D HN 1.299 nan 8.370 nan 0.000 0.421 444 G N -0.571 108.280 108.800 0.084 0.000 2.633 444 G HA2 0.753 4.708 3.960 -0.007 0.000 0.299 444 G HA3 0.753 4.708 3.960 -0.007 0.000 0.299 444 G C -1.634 173.307 174.900 0.067 0.000 1.501 444 G CA 0.151 45.295 45.100 0.073 0.000 0.887 444 G HN 0.649 nan 8.290 nan 0.000 0.561 445 A N -0.036 122.816 122.820 0.052 0.000 2.524 445 A HA 1.151 5.466 4.320 -0.007 0.000 0.286 445 A C -0.307 177.301 177.584 0.039 0.000 1.203 445 A CA -0.106 51.961 52.037 0.049 0.000 0.736 445 A CB 1.605 20.633 19.000 0.047 0.000 1.322 445 A HN 2.611 nan 8.150 nan 0.000 0.424 446 A N -0.069 122.772 122.820 0.034 0.000 2.604 446 A HA 0.656 4.971 4.320 -0.007 0.000 0.295 446 A C -1.037 176.560 177.584 0.022 0.000 1.067 446 A CA -0.421 51.632 52.037 0.026 0.000 0.683 446 A CB 0.904 19.918 19.000 0.023 0.000 1.281 446 A HN 0.903 nan 8.150 nan 0.000 0.407 447 N N 0.927 119.638 118.700 0.018 0.000 2.406 447 N HA 0.148 4.884 4.740 -0.007 0.000 0.251 447 N C 0.952 176.469 175.510 0.011 0.000 1.069 447 N CA -0.539 52.520 53.050 0.015 0.000 0.947 447 N CB 0.520 39.015 38.487 0.014 0.000 1.111 447 N HN 0.649 nan 8.380 nan 0.000 0.497 448 R N 2.184 122.689 120.500 0.010 0.000 2.139 448 R HA -0.181 4.154 4.340 -0.007 0.000 0.243 448 R C 0.951 177.253 176.300 0.005 0.000 1.145 448 R CA 1.518 57.621 56.100 0.005 0.000 0.976 448 R CB 0.046 30.348 30.300 0.003 0.000 0.866 448 R HN 0.630 nan 8.270 nan 0.000 0.449 449 E N -0.687 119.516 120.200 0.006 0.000 2.107 449 E HA -0.089 4.257 4.350 -0.007 0.000 0.191 449 E C 1.779 178.382 176.600 0.006 0.000 0.982 449 E CA 1.690 58.094 56.400 0.006 0.000 0.809 449 E CB 0.092 29.796 29.700 0.006 0.000 0.756 449 E HN 0.438 nan 8.360 nan 0.000 0.459 450 T N -2.913 111.645 114.554 0.007 0.000 3.044 450 T HA 0.199 4.545 4.350 -0.007 0.000 0.260 450 T C 0.711 175.416 174.700 0.008 0.000 1.019 450 T CA -0.341 61.764 62.100 0.007 0.000 0.921 450 T CB 0.263 69.135 68.868 0.008 0.000 1.053 450 T HN -0.153 nan 8.240 nan 0.000 0.533 451 K N 0.262 120.667 120.400 0.008 0.000 3.495 451 K HA -0.131 4.185 4.320 -0.007 0.000 0.315 451 K C -0.081 176.526 176.600 0.012 0.000 1.301 451 K CA 0.445 56.738 56.287 0.009 0.000 0.985 451 K CB -2.218 30.287 32.500 0.008 0.000 1.244 451 K HN 0.534 nan 8.250 nan 0.000 0.433 452 L N 0.466 121.696 121.223 0.012 0.000 2.326 452 L HA 0.478 4.814 4.340 -0.007 0.000 0.278 452 L C 1.124 178.004 176.870 0.016 0.000 1.092 452 L CA 0.198 55.047 54.840 0.014 0.000 0.810 452 L CB 1.521 43.587 42.059 0.012 0.000 1.153 452 L HN 0.240 nan 8.230 nan 0.000 0.439 453 G N 2.433 111.244 108.800 0.019 0.000 2.721 453 G HA2 0.679 4.634 3.960 -0.007 0.000 0.296 453 G HA3 0.679 4.634 3.960 -0.007 0.000 0.296 453 G C -1.915 172.999 174.900 0.024 0.000 1.383 453 G CA -0.633 44.481 45.100 0.023 0.000 0.788 453 G HN 0.554 nan 8.290 nan 0.000 0.500 454 K N -1.617 118.799 120.400 0.027 0.000 2.523 454 K HA 0.802 5.118 4.320 -0.007 0.000 0.257 454 K C -1.144 175.477 176.600 0.034 0.000 0.932 454 K CA -0.915 55.387 56.287 0.025 0.000 0.812 454 K CB 2.443 34.950 32.500 0.012 0.000 1.326 454 K HN 1.088 nan 8.250 nan 0.000 0.433 455 A N 1.220 124.062 122.820 0.038 0.000 2.414 455 A HA 0.953 5.269 4.320 -0.007 0.000 0.306 455 A C -0.529 177.074 177.584 0.032 0.000 1.054 455 A CA -0.253 51.818 52.037 0.056 0.000 0.724 455 A CB 1.884 20.936 19.000 0.087 0.000 1.267 455 A HN 1.058 nan 8.150 nan 0.000 0.418 456 G N -0.422 108.403 108.800 0.041 0.000 2.488 456 G HA2 0.668 4.623 3.960 -0.007 0.000 0.301 456 G HA3 0.668 4.623 3.960 -0.007 0.000 0.301 456 G C -1.373 173.564 174.900 0.060 0.000 1.339 456 G CA 0.167 45.238 45.100 -0.048 0.000 0.803 456 G HN 1.826 nan 8.290 nan 0.000 0.482 457 Y N -2.891 117.481 120.300 0.119 0.000 2.715 457 Y HA 0.854 5.400 4.550 -0.007 0.000 0.331 457 Y C -0.976 174.989 175.900 0.108 0.000 1.197 457 Y CA -1.902 56.295 58.100 0.162 0.000 1.079 457 Y CB 1.633 40.272 38.460 0.299 0.000 1.298 457 Y HN 0.676 nan 8.280 nan 0.000 0.477 458 V N 1.780 121.947 119.914 0.421 0.000 2.614 458 V HA 0.360 4.475 4.120 -0.007 0.000 0.281 458 V C -0.216 175.967 176.094 0.148 0.000 1.031 458 V CA -0.163 62.259 62.300 0.203 0.000 0.899 458 V CB 1.268 33.125 31.823 0.056 0.000 1.037 458 V HN 1.172 nan 8.190 nan 0.000 0.456 459 T N 0.781 115.339 114.554 0.008 0.000 2.788 459 T HA 0.231 4.577 4.350 -0.007 0.000 0.280 459 T C 1.313 175.943 174.700 -0.116 0.000 0.984 459 T CA 0.150 62.133 62.100 -0.194 0.000 0.972 459 T CB 0.950 69.438 68.868 -0.633 0.000 1.039 459 T HN 0.604 nan 8.240 nan 0.000 0.530 460 N N 0.678 119.320 118.700 -0.097 0.000 2.216 460 N HA -0.092 4.644 4.740 -0.007 0.000 0.183 460 N C 1.209 176.671 175.510 -0.079 0.000 1.017 460 N CA 0.760 53.768 53.050 -0.070 0.000 0.861 460 N CB -0.411 38.069 38.487 -0.012 0.000 0.986 460 N HN 0.480 nan 8.380 nan 0.000 0.428 461 K N 0.073 120.414 120.400 -0.098 0.000 2.574 461 K HA 0.033 4.348 4.320 -0.007 0.000 0.193 461 K C 1.001 177.562 176.600 -0.065 0.000 1.035 461 K CA 0.801 57.042 56.287 -0.075 0.000 0.982 461 K CB -0.490 31.961 32.500 -0.082 0.000 0.795 461 K HN 0.588 nan 8.250 nan 0.000 0.491 462 G N 1.558 110.314 108.800 -0.074 0.000 2.194 462 G HA2 -0.306 3.649 3.960 -0.007 0.000 0.236 462 G HA3 -0.306 3.649 3.960 -0.007 0.000 0.236 462 G C 0.216 175.096 174.900 -0.034 0.000 0.987 462 G CA 0.167 45.235 45.100 -0.053 0.000 0.635 462 G HN 0.399 nan 8.290 nan 0.000 0.520 463 R N 1.134 121.612 120.500 -0.038 0.000 2.570 463 R HA 0.444 4.780 4.340 -0.007 0.000 0.277 463 R C -0.276 176.087 176.300 0.104 0.000 1.039 463 R CA 0.632 56.749 56.100 0.028 0.000 1.065 463 R CB 0.123 30.429 30.300 0.009 0.000 0.964 463 R HN 0.441 nan 8.270 nan 0.000 0.428 464 Q N 3.227 123.070 119.800 0.072 0.000 2.268 464 Q HA 0.243 4.579 4.340 -0.007 0.000 0.266 464 Q C -1.521 174.330 176.000 -0.249 0.000 1.006 464 Q CA -1.006 54.760 55.803 -0.063 0.000 0.824 464 Q CB 2.439 31.140 28.738 -0.063 0.000 1.306 464 Q HN 0.402 nan 8.270 nan 0.000 0.424 465 K N 1.031 121.003 120.400 -0.713 0.000 2.328 465 K HA 0.733 5.049 4.320 -0.007 0.000 0.246 465 K C -1.571 174.779 176.600 -0.416 0.000 0.955 465 K CA -0.755 55.181 56.287 -0.585 0.000 0.817 465 K CB 2.005 34.039 32.500 -0.776 0.000 1.208 465 K HN 0.374 nan 8.250 nan 0.000 0.432 466 V N 3.737 123.523 119.914 -0.212 0.000 2.674 466 V HA 0.260 4.375 4.120 -0.007 0.000 0.279 466 V C -1.318 174.737 176.094 -0.064 0.000 1.051 466 V CA -0.914 61.313 62.300 -0.122 0.000 0.912 466 V CB 1.660 33.429 31.823 -0.089 0.000 1.044 466 V HN 0.596 nan 8.190 nan 0.000 0.464 467 V N 7.093 126.984 119.914 -0.037 0.000 2.427 467 V HA 0.541 4.657 4.120 -0.007 0.000 0.286 467 V C -1.994 174.104 176.094 0.007 0.000 1.034 467 V CA -1.744 60.553 62.300 -0.006 0.000 0.893 467 V CB 2.137 33.969 31.823 0.016 0.000 0.982 467 V HN 0.656 nan 8.190 nan 0.000 0.452 468 P HA 0.502 nan 4.420 nan 0.000 0.284 468 P C -1.281 176.031 177.300 0.021 0.000 1.253 468 P CA -0.368 62.739 63.100 0.012 0.000 0.800 468 P CB 1.658 33.362 31.700 0.007 0.000 0.961 469 L N 1.919 123.156 121.223 0.023 0.000 2.370 469 L HA 0.555 4.890 4.340 -0.007 0.000 0.266 469 L C 0.566 177.449 176.870 0.022 0.000 1.002 469 L CA -0.642 54.215 54.840 0.027 0.000 0.818 469 L CB 2.417 44.496 42.059 0.035 0.000 1.325 469 L HN 0.390 nan 8.230 nan 0.000 0.418 470 T N -1.696 112.871 114.554 0.021 0.000 2.779 470 T HA 0.388 4.734 4.350 -0.007 0.000 0.280 470 T C -0.138 174.572 174.700 0.017 0.000 0.987 470 T CA -0.681 61.429 62.100 0.017 0.000 0.966 470 T CB 0.937 69.814 68.868 0.015 0.000 0.933 470 T HN 0.720 nan 8.240 nan 0.000 0.442 471 N N 1.043 119.752 118.700 0.015 0.000 2.568 471 N HA -0.171 4.565 4.740 -0.007 0.000 0.277 471 N C -0.538 174.981 175.510 0.015 0.000 1.200 471 N CA 0.783 53.841 53.050 0.013 0.000 0.702 471 N CB -0.691 37.803 38.487 0.011 0.000 0.889 471 N HN 0.982 nan 8.380 nan 0.000 0.546 472 T N -0.899 113.665 114.554 0.016 0.000 2.816 472 T HA 0.659 5.005 4.350 -0.007 0.000 0.299 472 T C -0.349 174.359 174.700 0.013 0.000 1.230 472 T CA 0.077 62.188 62.100 0.019 0.000 1.007 472 T CB 2.023 70.907 68.868 0.028 0.000 1.289 472 T HN 0.287 nan 8.240 nan 0.000 0.508 473 T N 0.273 114.833 114.554 0.010 0.000 2.940 473 T HA 0.466 4.812 4.350 -0.007 0.000 0.288 473 T C 1.184 175.885 174.700 0.002 0.000 1.045 473 T CA -0.928 61.169 62.100 -0.004 0.000 1.018 473 T CB 1.173 70.025 68.868 -0.027 0.000 1.151 473 T HN 0.597 nan 8.240 nan 0.000 0.529 474 N N 0.228 118.923 118.700 -0.008 0.000 2.149 474 N HA -0.154 4.582 4.740 -0.007 0.000 0.188 474 N C 1.869 177.388 175.510 0.014 0.000 1.019 474 N CA 1.332 54.388 53.050 0.011 0.000 0.857 474 N CB -0.042 38.450 38.487 0.008 0.000 0.997 474 N HN 0.637 nan 8.380 nan 0.000 0.426 475 Q N 0.629 120.392 119.800 -0.062 0.000 2.123 475 Q HA -0.021 4.315 4.340 -0.007 0.000 0.199 475 Q C 1.835 177.903 176.000 0.113 0.000 0.966 475 Q CA 0.770 56.524 55.803 -0.082 0.000 0.845 475 Q CB 0.100 28.495 28.738 -0.571 0.000 0.907 475 Q HN 0.205 nan 8.270 nan 0.000 0.439 476 K N 0.293 120.732 120.400 0.065 0.000 2.025 476 K HA -0.104 4.211 4.320 -0.007 0.000 0.207 476 K C 2.394 179.052 176.600 0.097 0.000 1.049 476 K CA 1.894 58.237 56.287 0.093 0.000 0.933 476 K CB -0.682 31.852 32.500 0.057 0.000 0.714 476 K HN 0.392 nan 8.250 nan 0.000 0.438 477 T N -0.121 114.482 114.554 0.081 0.000 2.746 477 T HA -0.097 4.249 4.350 -0.007 0.000 0.267 477 T C 1.730 176.496 174.700 0.109 0.000 1.039 477 T CA 0.904 63.055 62.100 0.086 0.000 1.142 477 T CB -0.068 68.841 68.868 0.067 0.000 0.866 477 T HN 0.055 nan 8.240 nan 0.000 0.444 478 E N 1.118 121.393 120.200 0.125 0.000 2.160 478 E HA 0.003 4.349 4.350 -0.007 0.000 0.195 478 E C 2.216 178.906 176.600 0.149 0.000 0.991 478 E CA 0.806 57.294 56.400 0.148 0.000 0.810 478 E CB -0.332 29.479 29.700 0.186 0.000 0.742 478 E HN 0.556 nan 8.360 nan 0.000 0.466 479 L N 0.021 121.337 121.223 0.154 0.000 2.162 479 L HA -0.132 4.204 4.340 -0.007 0.000 0.205 479 L C 2.611 179.555 176.870 0.123 0.000 1.086 479 L CA 0.626 55.536 54.840 0.118 0.000 0.778 479 L CB -0.130 41.993 42.059 0.108 0.000 0.928 479 L HN 0.084 nan 8.230 nan 0.000 0.446 480 Q N 0.058 119.938 119.800 0.133 0.000 2.124 480 Q HA -0.184 4.152 4.340 -0.007 0.000 0.202 480 Q C 2.223 178.346 176.000 0.206 0.000 0.977 480 Q CA 1.938 57.847 55.803 0.176 0.000 0.850 480 Q CB -0.115 28.707 28.738 0.139 0.000 0.901 480 Q HN 0.476 nan 8.270 nan 0.000 0.429 481 A N 0.402 123.320 122.820 0.164 0.000 1.877 481 A HA -0.168 4.148 4.320 -0.007 0.000 0.216 481 A C 1.875 179.557 177.584 0.163 0.000 1.186 481 A CA 1.479 53.621 52.037 0.175 0.000 0.620 481 A CB -0.730 18.365 19.000 0.159 0.000 0.822 481 A HN 0.463 nan 8.150 nan 0.000 0.443 482 I N -1.457 119.191 120.570 0.129 0.000 2.335 482 I HA -0.227 3.939 4.170 -0.007 0.000 0.251 482 I C 2.366 178.531 176.117 0.081 0.000 1.129 482 I CA 1.489 62.833 61.300 0.074 0.000 1.402 482 I CB -1.487 36.547 38.000 0.056 0.000 1.069 482 I HN 0.513 nan 8.210 nan 0.000 0.424 483 Y N 1.767 122.060 120.300 -0.011 0.000 2.220 483 Y HA -0.114 4.432 4.550 -0.008 0.000 0.291 483 Y C 2.431 178.316 175.900 -0.025 0.000 1.129 483 Y CA 1.187 59.270 58.100 -0.028 0.000 1.161 483 Y CB -0.438 38.021 38.460 -0.002 0.000 0.997 483 Y HN -0.011 nan 8.280 nan 0.000 0.522 484 L N -0.392 120.822 121.223 -0.016 0.000 1.955 484 L HA -0.265 4.071 4.340 -0.007 0.000 0.213 484 L C 2.765 179.543 176.870 -0.153 0.000 1.072 484 L CA 1.506 56.339 54.840 -0.010 0.000 0.755 484 L CB -1.334 40.897 42.059 0.287 0.000 0.888 484 L HN 0.236 nan 8.230 nan 0.000 0.432 485 A N -0.129 122.564 122.820 -0.211 0.000 2.009 485 A HA -0.241 4.075 4.320 -0.007 0.000 0.222 485 A C 2.194 179.230 177.584 -0.913 0.000 1.175 485 A CA 1.936 53.447 52.037 -0.878 0.000 0.651 485 A CB -0.843 17.773 19.000 -0.640 0.000 0.815 485 A HN 0.460 nan 8.150 nan 0.000 0.459 486 L N -1.661 119.271 121.223 -0.486 0.000 2.446 486 L HA -0.078 4.258 4.340 -0.007 0.000 0.219 486 L C 2.686 179.355 176.870 -0.336 0.000 1.116 486 L CA 0.596 55.214 54.840 -0.371 0.000 0.844 486 L CB -0.226 41.717 42.059 -0.193 0.000 0.970 486 L HN 0.497 nan 8.230 nan 0.000 0.457 487 Q N -0.275 119.292 119.800 -0.389 0.000 2.134 487 Q HA -0.067 4.269 4.340 -0.007 0.000 0.195 487 Q C 0.249 176.133 176.000 -0.193 0.000 0.958 487 Q CA 0.753 56.369 55.803 -0.311 0.000 0.840 487 Q CB 0.259 28.759 28.738 -0.397 0.000 0.918 487 Q HN 0.346 nan 8.270 nan 0.000 0.467 488 D N 1.461 121.753 120.400 -0.180 0.000 3.008 488 D HA 0.049 4.685 4.640 -0.007 0.000 0.242 488 D C -0.466 175.802 176.300 -0.054 0.000 1.222 488 D CA 0.155 54.129 54.000 -0.043 0.000 0.883 488 D CB -0.089 40.784 40.800 0.123 0.000 1.110 488 D HN 0.080 nan 8.370 nan 0.000 0.455 489 S N -2.236 113.381 115.700 -0.138 0.000 2.588 489 S HA 0.768 5.234 4.470 -0.007 0.000 0.275 489 S C 0.476 175.060 174.600 -0.028 0.000 1.130 489 S CA -0.990 57.157 58.200 -0.087 0.000 0.855 489 S CB 2.008 64.966 63.200 -0.403 0.000 1.116 489 S HN 0.085 nan 8.310 nan 0.000 0.472 490 G N 0.072 108.891 108.800 0.032 0.000 2.516 490 G HA2 0.419 4.375 3.960 -0.007 0.000 0.276 490 G HA3 0.419 4.375 3.960 -0.007 0.000 0.276 490 G C 0.701 175.601 174.900 0.001 0.000 1.390 490 G CA -0.893 44.221 45.100 0.022 0.000 1.050 490 G HN 0.748 nan 8.290 nan 0.000 0.519 491 L N -0.659 120.570 121.223 0.010 0.000 2.191 491 L HA 0.055 4.391 4.340 -0.007 0.000 0.212 491 L C 1.005 177.883 176.870 0.013 0.000 1.103 491 L CA 1.159 56.005 54.840 0.009 0.000 0.769 491 L CB -0.309 41.761 42.059 0.017 0.000 0.908 491 L HN 0.459 nan 8.230 nan 0.000 0.438 492 E N -0.621 119.593 120.200 0.024 0.000 2.212 492 E HA 0.574 4.920 4.350 -0.007 0.000 0.268 492 E C -1.152 175.476 176.600 0.045 0.000 0.902 492 E CA -0.354 56.067 56.400 0.035 0.000 0.779 492 E CB 3.266 32.990 29.700 0.039 0.000 1.172 492 E HN -0.152 nan 8.360 nan 0.000 0.409 493 V N 2.136 122.080 119.914 0.050 0.000 3.204 493 V HA 0.444 4.559 4.120 -0.007 0.000 0.298 493 V C -2.022 174.136 176.094 0.107 0.000 1.328 493 V CA -0.668 61.676 62.300 0.074 0.000 1.035 493 V CB 2.687 34.484 31.823 -0.043 0.000 1.095 493 V HN 0.683 nan 8.190 nan 0.000 0.442 494 N N 3.457 122.253 118.700 0.160 0.000 2.354 494 N HA 0.736 5.472 4.740 -0.007 0.000 0.287 494 N C -1.234 174.358 175.510 0.137 0.000 1.016 494 N CA -0.252 52.910 53.050 0.187 0.000 0.871 494 N CB 1.801 40.394 38.487 0.177 0.000 1.299 494 N HN 0.668 nan 8.380 nan 0.000 0.482 495 I N 1.497 122.104 120.570 0.063 0.000 2.433 495 I HA 0.467 4.632 4.170 -0.007 0.000 0.292 495 I C -0.690 175.386 176.117 -0.069 0.000 1.001 495 I CA -1.106 60.190 61.300 -0.007 0.000 1.119 495 I CB 1.831 39.802 38.000 -0.049 0.000 1.289 495 I HN 0.014 nan 8.210 nan 0.000 0.438 496 V N 4.633 124.462 119.914 -0.141 0.000 2.409 496 V HA 0.493 4.609 4.120 -0.007 0.000 0.291 496 V C -0.040 175.982 176.094 -0.119 0.000 1.020 496 V CA -0.290 61.877 62.300 -0.221 0.000 0.848 496 V CB 1.805 33.288 31.823 -0.567 0.000 0.990 496 V HN 0.825 nan 8.190 nan 0.000 0.430 497 T N 1.695 116.210 114.554 -0.064 0.000 2.916 497 T HA 0.371 4.717 4.350 -0.007 0.000 0.292 497 T C 0.303 174.969 174.700 -0.056 0.000 1.055 497 T CA -0.409 61.695 62.100 0.006 0.000 1.009 497 T CB 1.758 70.682 68.868 0.093 0.000 1.118 497 T HN 0.837 nan 8.240 nan 0.000 0.497 498 D N 1.040 121.441 120.400 0.002 0.000 2.360 498 D HA 0.099 4.734 4.640 -0.007 0.000 0.210 498 D C 0.619 177.122 176.300 0.339 0.000 1.047 498 D CA -0.072 53.913 54.000 -0.025 0.000 0.854 498 D CB 0.134 40.934 40.800 -0.001 0.000 0.936 498 D HN 0.260 nan 8.370 nan 0.000 0.514 499 S N 0.612 116.521 115.700 0.348 0.000 2.400 499 S HA 0.081 4.547 4.470 -0.007 0.000 0.295 499 S C 0.880 175.691 174.600 0.351 0.000 1.113 499 S CA -0.472 57.941 58.200 0.355 0.000 1.064 499 S CB 1.237 64.593 63.200 0.259 0.000 0.990 499 S HN 0.167 nan 8.310 nan 0.000 0.502 500 Q N 3.995 123.942 119.800 0.245 0.000 2.187 500 Q HA -0.101 4.235 4.340 -0.007 0.000 0.199 500 Q C 1.319 177.283 176.000 -0.061 0.000 0.957 500 Q CA 1.133 56.833 55.803 -0.171 0.000 0.857 500 Q CB -0.151 28.351 28.738 -0.393 0.000 0.929 500 Q HN 0.985 nan 8.270 nan 0.000 0.453 501 Y N 0.462 120.744 120.300 -0.029 0.000 2.053 501 Y HA -0.295 4.251 4.550 -0.006 0.000 0.277 501 Y C 2.001 177.898 175.900 -0.004 0.000 1.159 501 Y CA 2.010 60.105 58.100 -0.009 0.000 1.125 501 Y CB -0.779 37.699 38.460 0.029 0.000 0.969 501 Y HN 0.135 nan 8.280 nan 0.000 0.492 502 A N 0.537 123.237 122.820 -0.200 0.000 1.877 502 A HA -0.191 4.125 4.320 -0.007 0.000 0.216 502 A C 2.266 179.748 177.584 -0.170 0.000 1.186 502 A CA 1.751 53.630 52.037 -0.262 0.000 0.620 502 A CB -1.426 17.566 19.000 -0.014 0.000 0.822 502 A HN 0.625 nan 8.150 nan 0.000 0.443 503 L N 0.308 121.485 121.223 -0.077 0.000 2.021 503 L HA -0.161 4.175 4.340 -0.007 0.000 0.215 503 L C 2.371 179.175 176.870 -0.109 0.000 1.074 503 L CA 2.647 57.444 54.840 -0.072 0.000 0.760 503 L CB -1.067 40.943 42.059 -0.081 0.000 0.889 503 L HN 0.313 nan 8.230 nan 0.000 0.433 504 G N -0.325 108.376 108.800 -0.166 0.000 2.422 504 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.218 504 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.218 504 G C 1.481 176.383 174.900 0.003 0.000 1.146 504 G CA 0.967 45.997 45.100 -0.117 0.000 0.769 504 G HN 0.388 nan 8.290 nan 0.000 0.547 505 I N 1.067 121.548 120.570 -0.149 0.000 2.110 505 I HA -0.069 4.097 4.170 -0.007 0.000 0.236 505 I C 2.736 178.837 176.117 -0.027 0.000 1.068 505 I CA 0.811 62.006 61.300 -0.176 0.000 1.333 505 I CB -1.258 36.455 38.000 -0.479 0.000 1.054 505 I HN 0.050 nan 8.210 nan 0.000 0.402 506 I N 0.567 121.115 120.570 -0.037 0.000 2.335 506 I HA -0.266 3.899 4.170 -0.007 0.000 0.251 506 I C 2.522 178.748 176.117 0.182 0.000 1.129 506 I CA 1.267 62.610 61.300 0.072 0.000 1.402 506 I CB -0.826 37.192 38.000 0.031 0.000 1.069 506 I HN 0.349 nan 8.210 nan 0.000 0.424 507 Q N 0.088 120.000 119.800 0.186 0.000 2.472 507 Q HA 0.051 4.387 4.340 -0.007 0.000 0.208 507 Q C 1.872 178.163 176.000 0.483 0.000 0.958 507 Q CA 0.758 56.746 55.803 0.308 0.000 0.932 507 Q CB 0.069 28.949 28.738 0.237 0.000 1.007 507 Q HN 0.565 nan 8.270 nan 0.000 0.508 508 A N -0.139 122.932 122.820 0.419 0.000 2.275 508 A HA 0.037 4.353 4.320 -0.007 0.000 0.212 508 A C 0.133 177.834 177.584 0.195 0.000 1.201 508 A CA -0.045 52.156 52.037 0.273 0.000 0.843 508 A CB 0.123 19.321 19.000 0.330 0.000 0.873 508 A HN 0.483 nan 8.150 nan 0.000 0.492 509 Q N -1.468 118.432 119.800 0.167 0.000 2.460 509 Q HA -0.135 4.201 4.340 -0.007 0.000 0.311 509 Q C -2.387 173.629 176.000 0.027 0.000 1.396 509 Q CA 0.212 56.019 55.803 0.006 0.000 0.838 509 Q CB -1.706 26.970 28.738 -0.102 0.000 1.140 509 Q HN 0.451 nan 8.270 nan 0.000 0.415 510 P HA -0.001 nan 4.420 nan 0.000 0.272 510 P C 0.092 177.485 177.300 0.156 0.000 1.230 510 P CA 0.133 63.310 63.100 0.128 0.000 0.788 510 P CB 0.555 32.339 31.700 0.139 0.000 0.949 511 D N -0.840 119.616 120.400 0.092 0.000 2.520 511 D HA 0.156 4.792 4.640 -0.007 0.000 0.223 511 D C 0.098 176.367 176.300 -0.053 0.000 1.186 511 D CA 0.263 54.276 54.000 0.020 0.000 0.821 511 D CB 0.300 41.111 40.800 0.019 0.000 1.072 511 D HN 0.025 nan 8.370 nan 0.000 0.518 512 K N 0.018 120.426 120.400 0.013 0.000 2.557 512 K HA 0.561 4.877 4.320 -0.007 0.000 0.261 512 K C -1.859 174.775 176.600 0.057 0.000 0.932 512 K CA -0.332 55.957 56.287 0.003 0.000 0.829 512 K CB 2.355 34.851 32.500 -0.006 0.000 1.358 512 K HN 0.022 nan 8.250 nan 0.000 0.430 513 S N 1.240 116.974 115.700 0.056 0.000 2.671 513 S HA 0.409 4.875 4.470 -0.007 0.000 0.277 513 S C -0.007 174.626 174.600 0.056 0.000 1.165 513 S CA -0.398 57.868 58.200 0.110 0.000 0.822 513 S CB 1.350 64.680 63.200 0.216 0.000 1.150 513 S HN 0.577 nan 8.310 nan 0.000 0.479 514 E N 0.583 120.811 120.200 0.047 0.000 2.250 514 E HA 0.099 4.445 4.350 -0.007 0.000 0.192 514 E C 0.109 176.728 176.600 0.032 0.000 0.986 514 E CA 0.148 56.556 56.400 0.014 0.000 0.849 514 E CB 0.235 29.921 29.700 -0.023 0.000 0.797 514 E HN 0.378 nan 8.360 nan 0.000 0.482 515 S N 0.945 116.693 115.700 0.079 0.000 2.448 515 S HA 0.029 4.495 4.470 -0.007 0.000 0.279 515 S C 0.812 175.424 174.600 0.021 0.000 1.195 515 S CA -0.315 57.928 58.200 0.072 0.000 1.051 515 S CB 0.733 64.019 63.200 0.144 0.000 0.948 515 S HN 0.110 nan 8.310 nan 0.000 0.493 516 E N 3.031 123.225 120.200 -0.009 0.000 2.130 516 E HA -0.190 4.156 4.350 -0.007 0.000 0.196 516 E C 1.645 178.185 176.600 -0.101 0.000 0.998 516 E CA 1.167 57.539 56.400 -0.046 0.000 0.806 516 E CB -0.124 29.550 29.700 -0.042 0.000 0.738 516 E HN 0.676 nan 8.360 nan 0.000 0.459 517 L N 0.636 121.797 121.223 -0.102 0.000 1.970 517 L HA -0.200 4.136 4.340 -0.007 0.000 0.212 517 L C 2.287 179.032 176.870 -0.208 0.000 1.071 517 L CA 1.594 56.318 54.840 -0.194 0.000 0.751 517 L CB -0.751 41.246 42.059 -0.103 0.000 0.889 517 L HN -0.035 nan 8.230 nan 0.000 0.432 518 V N 0.700 120.558 119.914 -0.094 0.000 2.324 518 V HA -0.351 3.765 4.120 -0.007 0.000 0.250 518 V C 2.450 178.492 176.094 -0.087 0.000 1.060 518 V CA 2.055 64.306 62.300 -0.081 0.000 1.042 518 V CB -1.027 30.782 31.823 -0.023 0.000 0.650 518 V HN 0.557 nan 8.190 nan 0.000 0.450 519 N N -0.032 118.622 118.700 -0.076 0.000 2.120 519 N HA -0.193 4.543 4.740 -0.007 0.000 0.188 519 N C 1.936 177.375 175.510 -0.118 0.000 1.024 519 N CA 1.457 54.460 53.050 -0.078 0.000 0.852 519 N CB -0.262 38.186 38.487 -0.065 0.000 1.003 519 N HN 0.628 nan 8.380 nan 0.000 0.424 520 Q N 0.505 120.190 119.800 -0.192 0.000 2.124 520 Q HA 0.009 4.345 4.340 -0.007 0.000 0.202 520 Q C 2.169 178.073 176.000 -0.161 0.000 0.977 520 Q CA 0.743 56.407 55.803 -0.232 0.000 0.850 520 Q CB 0.013 28.439 28.738 -0.521 0.000 0.901 520 Q HN 0.417 nan 8.270 nan 0.000 0.429 521 I N 0.566 121.016 120.570 -0.201 0.000 2.202 521 I HA -0.270 3.896 4.170 -0.007 0.000 0.242 521 I C 2.126 178.186 176.117 -0.095 0.000 1.091 521 I CA 0.755 62.014 61.300 -0.069 0.000 1.368 521 I CB -0.321 37.632 38.000 -0.079 0.000 1.058 521 I HN 0.226 nan 8.210 nan 0.000 0.410 522 I N 0.601 121.109 120.570 -0.102 0.000 2.091 522 I HA -0.332 3.833 4.170 -0.007 0.000 0.239 522 I C 2.612 178.652 176.117 -0.128 0.000 1.061 522 I CA 1.688 62.923 61.300 -0.108 0.000 1.317 522 I CB -1.487 36.494 38.000 -0.032 0.000 1.031 522 I HN 0.388 nan 8.210 nan 0.000 0.401 523 E N 0.643 120.788 120.200 -0.092 0.000 2.147 523 E HA -0.313 4.033 4.350 -0.007 0.000 0.199 523 E C 2.127 178.699 176.600 -0.047 0.000 1.005 523 E CA 2.023 58.381 56.400 -0.071 0.000 0.810 523 E CB 0.023 29.691 29.700 -0.052 0.000 0.736 523 E HN 0.461 nan 8.360 nan 0.000 0.460 524 Q N 0.301 120.085 119.800 -0.027 0.000 2.020 524 Q HA -0.033 4.303 4.340 -0.007 0.000 0.198 524 Q C 2.444 178.388 176.000 -0.093 0.000 0.974 524 Q CA 1.193 56.987 55.803 -0.015 0.000 0.829 524 Q CB -0.363 28.419 28.738 0.073 0.000 0.894 524 Q HN 0.314 nan 8.270 nan 0.000 0.433 525 L N -0.198 120.909 121.223 -0.193 0.000 2.043 525 L HA -0.229 4.107 4.340 -0.007 0.000 0.212 525 L C 2.084 178.811 176.870 -0.239 0.000 1.075 525 L CA 0.796 55.438 54.840 -0.329 0.000 0.752 525 L CB -0.548 41.056 42.059 -0.757 0.000 0.891 525 L HN 0.284 nan 8.230 nan 0.000 0.432 526 I N -0.184 120.293 120.570 -0.155 0.000 2.286 526 I HA -0.258 3.908 4.170 -0.007 0.000 0.248 526 I C 2.292 178.440 176.117 0.052 0.000 1.115 526 I CA 1.455 62.785 61.300 0.049 0.000 1.392 526 I CB -0.476 37.594 38.000 0.116 0.000 1.065 526 I HN 0.035 nan 8.210 nan 0.000 0.418 527 K N 0.556 120.960 120.400 0.008 0.000 2.362 527 K HA -0.026 4.290 4.320 -0.007 0.000 0.200 527 K C 0.684 177.290 176.600 0.009 0.000 1.046 527 K CA 0.662 56.958 56.287 0.015 0.000 0.952 527 K CB -0.105 32.395 32.500 0.001 0.000 0.753 527 K HN 0.114 nan 8.250 nan 0.000 0.466 528 K N 0.514 120.910 120.400 -0.007 0.000 2.102 528 K HA 0.086 4.401 4.320 -0.007 0.000 0.244 528 K C 0.808 177.426 176.600 0.030 0.000 1.021 528 K CA 0.006 56.292 56.287 -0.003 0.000 0.913 528 K CB 0.630 33.112 32.500 -0.029 0.000 1.062 528 K HN -0.118 nan 8.250 nan 0.000 0.485 529 E N 0.898 121.118 120.200 0.033 0.000 2.290 529 E HA 0.087 4.433 4.350 -0.007 0.000 0.199 529 E C -0.324 176.313 176.600 0.060 0.000 0.912 529 E CA 0.803 57.232 56.400 0.048 0.000 0.924 529 E CB 0.602 30.325 29.700 0.039 0.000 0.901 529 E HN 0.352 nan 8.360 nan 0.000 0.487 530 K N 0.752 121.185 120.400 0.056 0.000 2.615 530 K HA 0.443 4.759 4.320 -0.007 0.000 0.249 530 K C -1.255 175.392 176.600 0.079 0.000 0.977 530 K CA -0.295 56.037 56.287 0.075 0.000 0.833 530 K CB 2.927 35.467 32.500 0.066 0.000 1.208 530 K HN -0.210 nan 8.250 nan 0.000 0.443 531 V N 2.898 122.872 119.914 0.101 0.000 2.715 531 V HA 0.449 4.564 4.120 -0.007 0.000 0.310 531 V C -1.353 174.844 176.094 0.171 0.000 1.054 531 V CA -0.877 61.478 62.300 0.093 0.000 0.928 531 V CB 1.699 33.542 31.823 0.033 0.000 1.007 531 V HN 0.705 nan 8.190 nan 0.000 0.437 532 Y N 4.503 124.815 120.300 0.020 0.000 2.331 532 Y HA 0.595 5.141 4.550 -0.008 0.000 0.326 532 Y C -1.323 174.588 175.900 0.018 0.000 1.020 532 Y CA -0.810 57.307 58.100 0.029 0.000 1.136 532 Y CB 1.331 39.805 38.460 0.024 0.000 1.157 532 Y HN 0.483 nan 8.280 nan 0.000 0.444 533 L N 5.782 126.679 121.223 -0.543 0.000 2.309 533 L HA 0.867 5.202 4.340 -0.007 0.000 0.282 533 L C -0.715 175.787 176.870 -0.614 0.000 1.036 533 L CA -0.331 54.270 54.840 -0.397 0.000 0.806 533 L CB 1.034 42.981 42.059 -0.187 0.000 1.220 533 L HN 0.883 nan 8.230 nan 0.000 0.429 534 A N 4.433 127.064 122.820 -0.315 0.000 2.449 534 A HA 0.553 4.869 4.320 -0.007 0.000 0.302 534 A C -1.953 175.630 177.584 -0.002 0.000 1.048 534 A CA -0.534 51.402 52.037 -0.168 0.000 0.708 534 A CB 1.203 20.183 19.000 -0.035 0.000 1.274 534 A HN 0.725 nan 8.150 nan 0.000 0.410 535 W N 2.387 123.628 121.300 -0.098 0.000 2.551 535 W HA 0.621 5.276 4.660 -0.008 0.000 0.330 535 W C -0.764 175.739 176.519 -0.027 0.000 1.063 535 W CA -0.198 57.110 57.345 -0.061 0.000 1.222 535 W CB 1.929 31.349 29.460 -0.067 0.000 1.349 535 W HN 1.065 nan 8.180 nan 0.000 0.536 536 V N 4.436 123.646 119.914 -1.174 0.000 2.891 536 V HA 0.647 4.763 4.120 -0.007 0.000 0.304 536 V C -2.586 172.642 176.094 -1.443 0.000 1.171 536 V CA -2.501 59.140 62.300 -1.099 0.000 0.943 536 V CB 1.570 33.126 31.823 -0.446 0.000 1.037 536 V HN 0.546 nan 8.190 nan 0.000 0.427 537 P HA 0.434 nan 4.420 nan 0.000 0.271 537 P C -0.322 176.820 177.300 -0.263 0.000 1.244 537 P CA 0.269 63.000 63.100 -0.615 0.000 0.793 537 P CB 0.971 32.564 31.700 -0.179 0.000 0.984 538 A N -0.100 122.704 122.820 -0.027 0.000 2.330 538 A HA 0.586 4.902 4.320 -0.007 0.000 0.329 538 A C -0.253 177.444 177.584 0.189 0.000 1.135 538 A CA -0.556 51.517 52.037 0.061 0.000 0.817 538 A CB -0.119 18.979 19.000 0.162 0.000 1.269 538 A HN 0.728 nan 8.150 nan 0.000 0.469 539 H N -0.899 118.167 119.070 -0.008 0.000 3.047 539 H HA -0.117 4.434 4.556 -0.007 0.000 0.263 539 H C 0.867 176.191 175.328 -0.007 0.000 1.168 539 H CA 1.499 57.547 56.048 -0.001 0.000 1.152 539 H CB -0.721 29.048 29.762 0.012 0.000 1.278 539 H HN 0.562 nan 8.280 nan 0.000 0.339 540 K N -0.576 119.855 120.400 0.051 0.000 2.360 540 K HA 0.338 4.654 4.320 -0.007 0.000 0.196 540 K C 1.471 178.066 176.600 -0.007 0.000 1.049 540 K CA 0.859 57.158 56.287 0.021 0.000 1.049 540 K CB 0.965 33.466 32.500 0.001 0.000 0.881 540 K HN 0.461 nan 8.250 nan 0.000 0.542 541 G N 2.299 111.082 108.800 -0.027 0.000 2.142 541 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.225 541 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.225 541 G C 0.072 174.955 174.900 -0.030 0.000 1.015 541 G CA -0.181 44.899 45.100 -0.034 0.000 0.716 541 G HN 0.198 nan 8.290 nan 0.000 0.508 542 I N 0.615 121.168 120.570 -0.029 0.000 2.581 542 I HA 0.461 4.626 4.170 -0.007 0.000 0.288 542 I C 1.812 177.946 176.117 0.028 0.000 1.047 542 I CA 0.664 61.956 61.300 -0.012 0.000 1.374 542 I CB 0.879 38.856 38.000 -0.038 0.000 1.423 542 I HN 0.704 nan 8.210 nan 0.000 0.549 543 G N 4.330 113.157 108.800 0.045 0.000 2.651 543 G HA2 -0.308 3.648 3.960 -0.007 0.000 0.315 543 G HA3 -0.308 3.648 3.960 -0.007 0.000 0.315 543 G C 0.843 175.676 174.900 -0.111 0.000 1.258 543 G CA 0.363 45.506 45.100 0.072 0.000 1.002 543 G HN 1.007 nan 8.290 nan 0.000 0.551 544 G N -0.111 108.461 108.800 -0.380 0.000 3.126 544 G HA2 0.247 4.203 3.960 -0.007 0.000 0.224 544 G HA3 0.247 4.203 3.960 -0.007 0.000 0.224 544 G C 1.189 176.004 174.900 -0.141 0.000 1.142 544 G CA 1.305 46.146 45.100 -0.432 0.000 0.759 544 G HN 0.817 nan 8.290 nan 0.000 0.550 545 N N 2.146 120.913 118.700 0.113 0.000 2.205 545 N HA -0.160 4.575 4.740 -0.007 0.000 0.186 545 N C 2.190 177.711 175.510 0.019 0.000 1.015 545 N CA 1.860 54.998 53.050 0.148 0.000 0.862 545 N CB -0.133 38.434 38.487 0.133 0.000 0.986 545 N HN 0.643 nan 8.380 nan 0.000 0.429 546 E N -0.625 119.560 120.200 -0.025 0.000 2.152 546 E HA -0.158 4.188 4.350 -0.007 0.000 0.192 546 E C 0.591 177.156 176.600 -0.059 0.000 0.983 546 E CA 0.812 57.177 56.400 -0.059 0.000 0.818 546 E CB -0.326 29.338 29.700 -0.061 0.000 0.758 546 E HN 0.480 nan 8.360 nan 0.000 0.467 547 Q N 1.076 120.839 119.800 -0.060 0.000 2.399 547 Q HA 0.170 4.505 4.340 -0.007 0.000 0.307 547 Q C 0.669 176.641 176.000 -0.046 0.000 0.933 547 Q CA -0.354 55.413 55.803 -0.061 0.000 0.995 547 Q CB 1.120 29.810 28.738 -0.080 0.000 1.191 547 Q HN 0.160 nan 8.270 nan 0.000 0.426 548 V N -0.424 119.476 119.914 -0.024 0.000 2.735 548 V HA -0.028 4.088 4.120 -0.007 0.000 0.234 548 V C 0.768 176.854 176.094 -0.013 0.000 1.121 548 V CA 0.776 63.076 62.300 0.000 0.000 1.160 548 V CB 0.128 31.978 31.823 0.045 0.000 0.908 548 V HN 0.544 nan 8.190 nan 0.000 0.495 549 D N 0.474 120.864 120.400 -0.016 0.000 2.313 549 D HA 0.163 4.798 4.640 -0.007 0.000 0.247 549 D C 0.166 176.450 176.300 -0.026 0.000 1.094 549 D CA -0.229 53.760 54.000 -0.018 0.000 0.925 549 D CB 2.282 43.074 40.800 -0.014 0.000 1.188 549 D HN 0.207 nan 8.370 nan 0.000 0.430 550 K N 0.546 120.934 120.400 -0.021 0.000 2.344 550 K HA 0.223 4.538 4.320 -0.007 0.000 0.200 550 K C 0.757 177.349 176.600 -0.013 0.000 1.132 550 K CA -0.293 55.982 56.287 -0.020 0.000 0.935 550 K CB 0.636 33.124 32.500 -0.020 0.000 1.089 550 K HN 0.349 nan 8.250 nan 0.000 0.496 551 L N 0.000 121.218 121.223 -0.008 0.000 2.949 551 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 551 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 551 L CB 0.000 42.059 42.059 0.001 0.000 0.961 551 L HN 0.000 nan 8.230 nan 0.000 0.502