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 1r0a_1_B DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLS KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWYQL 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 0.000 177.328 177.300 0.047 0.000 1.155 1 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 I N -1.978 118.632 120.570 0.066 0.000 4.578 2 I HA 0.332 4.502 4.170 0.000 0.000 0.312 2 I C 0.392 176.564 176.117 0.091 0.000 1.224 2 I CA -0.073 61.278 61.300 0.084 0.000 1.318 2 I CB -0.144 37.924 38.000 0.113 0.000 1.388 2 I HN 0.166 nan 8.210 nan 0.000 0.461 3 S N 1.659 117.415 115.700 0.093 0.000 2.619 3 S HA 0.508 4.978 4.470 0.000 0.000 0.280 3 S C -2.224 172.419 174.600 0.073 0.000 1.150 3 S CA -0.608 57.647 58.200 0.091 0.000 0.978 3 S CB 1.891 65.163 63.200 0.119 0.000 1.041 3 S HN -0.050 nan 8.310 nan 0.000 0.485 4 P HA 0.024 nan 4.420 nan 0.000 0.226 4 P C 0.082 177.411 177.300 0.049 0.000 1.146 4 P CA 0.530 63.658 63.100 0.047 0.000 0.773 4 P CB -0.116 31.607 31.700 0.038 0.000 0.772 5 I N 0.399 121.006 120.570 0.061 0.000 2.880 5 I HA -0.106 4.064 4.170 0.000 0.000 0.296 5 I C 1.124 177.277 176.117 0.059 0.000 1.220 5 I CA 0.043 61.380 61.300 0.062 0.000 1.435 5 I CB 0.094 38.141 38.000 0.078 0.000 1.339 5 I HN -0.055 nan 8.210 nan 0.000 0.583 6 E N 5.259 125.490 120.200 0.051 0.000 2.289 6 E HA 0.110 4.460 4.350 0.000 0.000 0.278 6 E C -0.428 176.204 176.600 0.053 0.000 1.032 6 E CA -0.533 55.894 56.400 0.046 0.000 0.854 6 E CB 0.763 30.484 29.700 0.036 0.000 1.046 6 E HN 0.552 nan 8.360 nan 0.000 0.409 7 T N 1.363 115.947 114.554 0.050 0.000 2.870 7 T HA 0.205 4.556 4.350 0.000 0.000 0.300 7 T C 0.218 174.940 174.700 0.036 0.000 0.989 7 T CA -0.793 61.339 62.100 0.053 0.000 1.139 7 T CB 1.003 69.898 68.868 0.045 0.000 0.920 7 T HN 0.362 nan 8.240 nan 0.000 0.537 8 V N 5.161 125.101 119.914 0.043 0.000 2.432 8 V HA 0.440 4.560 4.120 0.000 0.000 0.271 8 V C -2.486 173.572 176.094 -0.061 0.000 1.046 8 V CA -2.222 60.091 62.300 0.022 0.000 0.945 8 V CB 0.377 32.250 31.823 0.083 0.000 0.992 8 V HN 0.842 nan 8.190 nan 0.000 0.471 9 P HA 0.325 nan 4.420 nan 0.000 0.271 9 P C -1.174 175.966 177.300 -0.267 0.000 1.216 9 P CA 0.024 63.055 63.100 -0.116 0.000 0.771 9 P CB 0.953 32.624 31.700 -0.049 0.000 0.864 10 V N 3.628 123.361 119.914 -0.301 0.000 2.638 10 V HA 0.470 4.590 4.120 0.000 0.000 0.306 10 V C -0.115 175.963 176.094 -0.026 0.000 1.052 10 V CA -0.728 61.291 62.300 -0.467 0.000 0.885 10 V CB 1.858 33.100 31.823 -0.968 0.000 0.999 10 V HN 0.535 nan 8.190 nan 0.000 0.424 11 K N 4.657 125.067 120.400 0.016 0.000 2.397 11 K HA 0.759 5.079 4.320 0.000 0.000 0.253 11 K C -0.859 175.834 176.600 0.154 0.000 0.932 11 K CA -0.826 55.549 56.287 0.147 0.000 0.795 11 K CB 2.172 34.720 32.500 0.081 0.000 1.159 11 K HN 0.475 nan 8.250 nan 0.000 0.424 12 L N 2.453 123.768 121.223 0.154 0.000 2.516 12 L HA 0.001 4.341 4.340 0.000 0.000 0.288 12 L C 0.569 177.465 176.870 0.043 0.000 1.246 12 L CA -0.173 54.699 54.840 0.054 0.000 0.844 12 L CB 0.023 41.999 42.059 -0.138 0.000 1.106 12 L HN 0.533 nan 8.230 nan 0.000 0.509 13 K N 2.943 123.363 120.400 0.035 0.000 2.491 13 K HA 0.061 4.381 4.320 0.000 0.000 0.279 13 K C -2.094 174.513 176.600 0.012 0.000 1.026 13 K CA -1.169 55.129 56.287 0.019 0.000 1.070 13 K CB -0.335 32.172 32.500 0.010 0.000 0.887 13 K HN 0.351 nan 8.250 nan 0.000 0.481 14 P HA -0.137 nan 4.420 nan 0.000 0.263 14 P C 0.734 178.041 177.300 0.013 0.000 1.175 14 P CA 0.840 63.950 63.100 0.016 0.000 0.761 14 P CB 0.363 32.071 31.700 0.014 0.000 0.794 15 G N 1.819 110.630 108.800 0.017 0.000 2.184 15 G HA2 -0.271 3.689 3.960 0.000 0.000 0.264 15 G HA3 -0.271 3.689 3.960 0.000 0.000 0.264 15 G C 0.097 175.007 174.900 0.016 0.000 0.975 15 G CA 0.243 45.354 45.100 0.018 0.000 0.642 15 G HN 0.520 nan 8.290 nan 0.000 0.536 16 M N 0.202 119.807 119.600 0.008 0.000 2.508 16 M HA 0.552 5.032 4.480 0.000 0.000 0.327 16 M C -0.190 176.101 176.300 -0.016 0.000 1.160 16 M CA -0.776 54.525 55.300 0.002 0.000 0.980 16 M CB 1.716 34.313 32.600 -0.005 0.000 1.693 16 M HN 0.146 nan 8.290 nan 0.000 0.452 17 D N 0.634 121.036 120.400 0.003 0.000 2.549 17 D HA 0.595 5.235 4.640 0.000 0.000 0.270 17 D C -0.030 176.217 176.300 -0.090 0.000 1.181 17 D CA -0.094 53.919 54.000 0.021 0.000 1.070 17 D CB 1.275 42.167 40.800 0.154 0.000 1.154 17 D HN 0.655 nan 8.370 nan 0.000 0.602 18 G N -0.403 108.331 108.800 -0.109 0.000 2.651 18 G HA2 0.363 4.323 3.960 0.000 0.000 0.260 18 G HA3 0.363 4.323 3.960 0.000 0.000 0.260 18 G C -2.225 172.756 174.900 0.135 0.000 1.216 18 G CA -0.887 43.979 45.100 -0.390 0.000 0.913 18 G HN 0.440 nan 8.290 nan 0.000 0.535 19 P HA 0.187 nan 4.420 nan 0.000 0.271 19 P C -0.783 176.672 177.300 0.258 0.000 1.216 19 P CA 0.123 63.328 63.100 0.176 0.000 0.771 19 P CB 0.950 32.746 31.700 0.160 0.000 0.864 20 K N 1.943 122.441 120.400 0.164 0.000 3.239 20 K HA 0.276 4.596 4.320 0.000 0.000 0.204 20 K C -0.484 176.167 176.600 0.085 0.000 1.126 20 K CA -0.535 55.817 56.287 0.108 0.000 0.948 20 K CB 0.928 33.456 32.500 0.048 0.000 0.818 20 K HN 0.215 nan 8.250 nan 0.000 0.480 21 V N 1.753 121.726 119.914 0.098 0.000 2.461 21 V HA 0.144 4.264 4.120 0.000 0.000 0.275 21 V C 0.540 176.678 176.094 0.073 0.000 1.047 21 V CA -0.545 61.812 62.300 0.095 0.000 0.955 21 V CB 1.228 33.117 31.823 0.109 0.000 0.988 21 V HN 0.313 nan 8.190 nan 0.000 0.471 22 K N 2.893 123.345 120.400 0.085 0.000 2.295 22 K HA 0.203 4.523 4.320 0.000 0.000 0.270 22 K C 0.075 176.706 176.600 0.051 0.000 1.011 22 K CA -0.469 55.858 56.287 0.067 0.000 0.953 22 K CB 0.595 33.143 32.500 0.080 0.000 0.956 22 K HN 0.679 nan 8.250 nan 0.000 0.477 23 Q N 3.937 123.733 119.800 -0.007 0.000 2.295 23 Q HA 0.130 4.470 4.340 0.000 0.000 0.259 23 Q C -1.423 174.578 176.000 0.003 0.000 0.976 23 Q CA -0.244 55.492 55.803 -0.112 0.000 0.923 23 Q CB 0.311 28.989 28.738 -0.100 0.000 1.185 23 Q HN 0.432 nan 8.270 nan 0.000 0.410 24 W N 3.692 125.004 121.300 0.021 0.000 2.141 24 W HA 0.669 5.329 4.660 0.000 0.000 0.354 24 W C -2.335 174.167 176.519 -0.028 0.000 1.297 24 W CA -2.563 54.777 57.345 -0.010 0.000 1.380 24 W CB -0.950 28.495 29.460 -0.025 0.000 1.168 24 W HN 0.527 nan 8.180 nan 0.000 0.639 25 P HA 0.158 nan 4.420 nan 0.000 0.269 25 P C -0.741 176.671 177.300 0.187 0.000 1.217 25 P CA 0.108 63.296 63.100 0.148 0.000 0.783 25 P CB 0.441 32.177 31.700 0.059 0.000 0.898 26 L N 0.461 121.734 121.223 0.083 0.000 2.455 26 L HA 0.371 4.711 4.340 0.000 0.000 0.264 26 L C 0.257 177.139 176.870 0.020 0.000 0.968 26 L CA -0.893 53.988 54.840 0.068 0.000 0.827 26 L CB 2.325 44.411 42.059 0.044 0.000 1.317 26 L HN 0.356 nan 8.230 nan 0.000 0.407 27 T N -2.641 111.923 114.554 0.016 0.000 2.918 27 T HA 0.062 4.413 4.350 0.000 0.000 0.302 27 T C 0.972 175.666 174.700 -0.011 0.000 1.045 27 T CA -0.350 61.754 62.100 0.007 0.000 1.114 27 T CB 1.688 70.572 68.868 0.027 0.000 0.965 27 T HN 0.809 nan 8.240 nan 0.000 0.540 28 E N 1.186 121.378 120.200 -0.012 0.000 2.086 28 E HA -0.360 3.991 4.350 0.000 0.000 0.205 28 E C 1.905 178.462 176.600 -0.072 0.000 1.027 28 E CA 2.096 58.476 56.400 -0.033 0.000 0.830 28 E CB -0.216 29.475 29.700 -0.015 0.000 0.751 28 E HN 0.926 nan 8.360 nan 0.000 0.456 29 E N 0.312 120.488 120.200 -0.039 0.000 2.086 29 E HA -0.314 4.036 4.350 0.000 0.000 0.205 29 E C 1.947 178.344 176.600 -0.339 0.000 1.027 29 E CA 2.140 58.502 56.400 -0.063 0.000 0.830 29 E CB -0.041 29.733 29.700 0.123 0.000 0.751 29 E HN 0.290 nan 8.360 nan 0.000 0.456 30 K N -0.063 120.186 120.400 -0.251 0.000 2.062 30 K HA -0.056 4.265 4.320 0.000 0.000 0.205 30 K C 2.392 178.791 176.600 -0.335 0.000 1.051 30 K CA 1.198 57.255 56.287 -0.385 0.000 0.941 30 K CB -0.136 32.333 32.500 -0.052 0.000 0.719 30 K HN 0.257 nan 8.250 nan 0.000 0.440 31 I N 1.779 122.234 120.570 -0.191 0.000 2.099 31 I HA -0.328 3.843 4.170 0.000 0.000 0.239 31 I C 2.684 178.686 176.117 -0.193 0.000 1.066 31 I CA 1.386 62.599 61.300 -0.145 0.000 1.324 31 I CB -0.342 37.608 38.000 -0.084 0.000 1.037 31 I HN 0.181 nan 8.210 nan 0.000 0.401 32 K N 1.154 121.427 120.400 -0.211 0.000 2.059 32 K HA -0.274 4.046 4.320 0.000 0.000 0.212 32 K C 2.161 178.579 176.600 -0.303 0.000 1.050 32 K CA 2.018 58.178 56.287 -0.211 0.000 0.927 32 K CB -0.188 32.200 32.500 -0.187 0.000 0.714 32 K HN 0.352 nan 8.250 nan 0.000 0.447 33 A N 0.781 123.279 122.820 -0.537 0.000 1.930 33 A HA -0.127 4.193 4.320 0.000 0.000 0.217 33 A C 1.998 179.358 177.584 -0.373 0.000 1.175 33 A CA 1.057 52.705 52.037 -0.648 0.000 0.627 33 A CB -0.459 17.655 19.000 -1.477 0.000 0.815 33 A HN 0.331 nan 8.150 nan 0.000 0.443 34 L N -0.367 120.666 121.223 -0.317 0.000 2.056 34 L HA -0.086 4.254 4.340 0.000 0.000 0.207 34 L C 2.520 179.307 176.870 -0.139 0.000 1.078 34 L CA 1.454 56.176 54.840 -0.196 0.000 0.749 34 L CB -0.565 41.402 42.059 -0.154 0.000 0.901 34 L HN 0.185 nan 8.230 nan 0.000 0.433 35 V N -0.349 119.492 119.914 -0.122 0.000 2.255 35 V HA -0.316 3.804 4.120 0.000 0.000 0.247 35 V C 2.607 178.647 176.094 -0.090 0.000 1.051 35 V CA 2.070 64.326 62.300 -0.073 0.000 1.018 35 V CB -0.561 31.224 31.823 -0.064 0.000 0.641 35 V HN 0.567 nan 8.190 nan 0.000 0.445 36 E N 0.015 120.146 120.200 -0.114 0.000 2.058 36 E HA -0.235 4.116 4.350 0.000 0.000 0.194 36 E C 2.196 178.736 176.600 -0.100 0.000 0.997 36 E CA 1.914 58.256 56.400 -0.098 0.000 0.801 36 E CB -0.181 29.459 29.700 -0.102 0.000 0.746 36 E HN 0.625 nan 8.360 nan 0.000 0.450 37 I N 0.490 120.990 120.570 -0.116 0.000 2.361 37 I HA -0.299 3.871 4.170 0.000 0.000 0.251 37 I C 2.567 178.586 176.117 -0.163 0.000 1.133 37 I CA 0.600 61.834 61.300 -0.110 0.000 1.413 37 I CB -0.218 37.725 38.000 -0.095 0.000 1.073 37 I HN 0.283 nan 8.210 nan 0.000 0.424 38 C N -0.001 119.183 119.300 -0.193 0.000 2.475 38 C HA -0.080 4.380 4.460 0.000 0.000 0.279 38 C C 2.998 177.820 174.990 -0.280 0.000 1.322 38 C CA 0.999 59.824 59.018 -0.321 0.000 1.734 38 C CB -0.796 26.709 27.740 -0.390 0.000 2.005 38 C HN 0.471 nan 8.230 nan 0.000 0.495 39 T N 0.627 115.097 114.554 -0.140 0.000 2.684 39 T HA -0.206 4.144 4.350 0.000 0.000 0.267 39 T C 1.723 176.369 174.700 -0.089 0.000 1.036 39 T CA 1.918 63.976 62.100 -0.070 0.000 1.148 39 T CB -0.264 68.580 68.868 -0.040 0.000 0.863 39 T HN 0.513 nan 8.240 nan 0.000 0.436 40 E N 0.512 120.650 120.200 -0.103 0.000 2.208 40 E HA 0.114 4.464 4.350 0.000 0.000 0.193 40 E C 2.032 178.547 176.600 -0.142 0.000 0.988 40 E CA 0.748 57.090 56.400 -0.098 0.000 0.828 40 E CB -0.237 29.417 29.700 -0.077 0.000 0.763 40 E HN 0.444 nan 8.360 nan 0.000 0.478 41 M N -0.122 119.353 119.600 -0.208 0.000 2.394 41 M HA -0.098 4.382 4.480 0.000 0.000 0.264 41 M C 1.842 177.988 176.300 -0.257 0.000 1.073 41 M CA 1.235 56.354 55.300 -0.301 0.000 1.111 41 M CB 0.046 32.405 32.600 -0.403 0.000 1.401 41 M HN 0.032 nan 8.290 nan 0.000 0.448 42 E N 1.055 121.139 120.200 -0.194 0.000 2.028 42 E HA -0.126 4.224 4.350 0.000 0.000 0.190 42 E C 1.632 178.189 176.600 -0.071 0.000 0.984 42 E CA 1.626 57.965 56.400 -0.102 0.000 0.800 42 E CB -0.003 29.687 29.700 -0.016 0.000 0.758 42 E HN 0.283 nan 8.360 nan 0.000 0.448 43 K N 0.352 120.711 120.400 -0.067 0.000 1.987 43 K HA -0.187 4.133 4.320 0.000 0.000 0.216 43 K C 2.113 178.680 176.600 -0.055 0.000 1.051 43 K CA 1.930 58.188 56.287 -0.049 0.000 0.942 43 K CB -0.279 32.194 32.500 -0.044 0.000 0.722 43 K HN 0.200 nan 8.250 nan 0.000 0.444 44 E N -0.216 119.939 120.200 -0.074 0.000 2.510 44 E HA -0.068 4.282 4.350 0.000 0.000 0.202 44 E C 0.599 177.157 176.600 -0.071 0.000 1.072 44 E CA 0.416 56.776 56.400 -0.068 0.000 0.883 44 E CB -0.163 29.486 29.700 -0.086 0.000 0.818 44 E HN 0.548 nan 8.360 nan 0.000 0.548 45 G N 1.410 110.163 108.800 -0.078 0.000 2.273 45 G HA2 -0.320 3.640 3.960 0.000 0.000 0.280 45 G HA3 -0.320 3.640 3.960 0.000 0.000 0.280 45 G C 0.865 175.714 174.900 -0.084 0.000 1.047 45 G CA 0.520 45.581 45.100 -0.066 0.000 0.869 45 G HN 0.073 nan 8.290 nan 0.000 0.502 46 K N -0.620 119.679 120.400 -0.167 0.000 2.211 46 K HA 0.294 4.614 4.320 0.000 0.000 0.201 46 K C 1.741 178.193 176.600 -0.246 0.000 1.052 46 K CA 1.369 57.526 56.287 -0.216 0.000 0.973 46 K CB 0.084 32.309 32.500 -0.457 0.000 0.766 46 K HN 0.880 nan 8.250 nan 0.000 0.466 47 I N -2.997 117.413 120.570 -0.267 0.000 3.206 47 I HA 0.504 4.674 4.170 0.000 0.000 0.313 47 I C -0.821 175.264 176.117 -0.055 0.000 1.103 47 I CA -0.912 60.251 61.300 -0.228 0.000 0.985 47 I CB 2.426 40.224 38.000 -0.337 0.000 1.240 47 I HN -0.319 nan 8.210 nan 0.000 0.464 48 S N 1.142 116.862 115.700 0.034 0.000 2.548 48 S HA 0.405 4.875 4.470 0.000 0.000 0.276 48 S C -0.847 173.756 174.600 0.006 0.000 1.129 48 S CA -0.985 57.236 58.200 0.034 0.000 0.931 48 S CB 1.838 65.027 63.200 -0.017 0.000 1.068 48 S HN 0.462 nan 8.310 nan 0.000 0.480 49 K N 2.128 122.474 120.400 -0.090 0.000 2.414 49 K HA 0.368 4.688 4.320 0.000 0.000 0.272 49 K C -0.025 176.422 176.600 -0.254 0.000 0.993 49 K CA 0.264 56.342 56.287 -0.348 0.000 0.964 49 K CB 0.142 32.466 32.500 -0.294 0.000 0.925 49 K HN 0.722 nan 8.250 nan 0.000 0.487 50 I N -2.900 117.485 120.570 -0.310 0.000 3.093 50 I HA 0.580 4.750 4.170 0.000 0.000 0.308 50 I C -0.165 175.828 176.117 -0.207 0.000 1.303 50 I CA -1.050 60.129 61.300 -0.202 0.000 0.975 50 I CB 2.133 40.036 38.000 -0.162 0.000 1.286 50 I HN 0.569 nan 8.210 nan 0.000 0.459 51 G N 1.304 110.017 108.800 -0.144 0.000 3.122 51 G HA2 0.630 4.590 3.960 0.000 0.000 0.180 51 G HA3 0.630 4.590 3.960 0.000 0.000 0.180 51 G C -2.412 172.428 174.900 -0.100 0.000 1.279 51 G CA -1.174 43.850 45.100 -0.127 0.000 0.987 51 G HN 0.471 nan 8.290 nan 0.000 0.589 52 P HA -0.009 nan 4.420 nan 0.000 0.225 52 P C 1.631 178.890 177.300 -0.068 0.000 1.148 52 P CA 1.085 64.141 63.100 -0.072 0.000 0.779 52 P CB 0.183 31.845 31.700 -0.064 0.000 0.780 53 E N -0.222 119.940 120.200 -0.064 0.000 2.209 53 E HA -0.186 4.164 4.350 0.000 0.000 0.196 53 E C 0.590 177.158 176.600 -0.053 0.000 0.993 53 E CA 1.047 57.413 56.400 -0.056 0.000 0.819 53 E CB -1.311 28.360 29.700 -0.049 0.000 0.745 53 E HN 0.207 nan 8.360 nan 0.000 0.477 54 N N 2.615 121.287 118.700 -0.047 0.000 2.469 54 N HA 0.069 4.809 4.740 0.000 0.000 0.239 54 N C -1.798 173.679 175.510 -0.055 0.000 1.053 54 N CA -1.784 51.261 53.050 -0.009 0.000 0.937 54 N CB 1.201 39.698 38.487 0.017 0.000 1.163 54 N HN -0.045 nan 8.380 nan 0.000 0.509 55 P HA -0.005 nan 4.420 nan 0.000 0.252 55 P C -0.781 176.229 177.300 -0.483 0.000 1.265 55 P CA 0.391 63.281 63.100 -0.349 0.000 0.775 55 P CB -0.150 31.273 31.700 -0.461 0.000 1.128 56 Y N 0.046 120.361 120.300 0.025 0.000 2.528 56 Y HA 0.591 5.141 4.550 0.000 0.000 0.335 56 Y C 0.700 176.626 175.900 0.043 0.000 1.093 56 Y CA -0.834 57.297 58.100 0.053 0.000 1.134 56 Y CB 1.448 39.971 38.460 0.105 0.000 1.253 56 Y HN -0.161 nan 8.280 nan 0.000 0.478 57 N N -1.065 117.777 118.700 0.237 0.000 2.745 57 N HA 0.557 5.297 4.740 0.000 0.000 0.256 57 N C -1.967 173.618 175.510 0.125 0.000 1.268 57 N CA -0.445 52.693 53.050 0.147 0.000 0.887 57 N CB 1.965 40.497 38.487 0.076 0.000 1.575 57 N HN 0.584 nan 8.380 nan 0.000 0.496 58 T N 1.823 116.419 114.554 0.070 0.000 2.933 58 T HA 0.582 4.932 4.350 0.000 0.000 0.305 58 T C -2.919 171.699 174.700 -0.136 0.000 1.092 58 T CA -0.819 61.255 62.100 -0.043 0.000 1.008 58 T CB 2.259 71.019 68.868 -0.180 0.000 1.102 58 T HN 0.345 nan 8.240 nan 0.000 0.469 59 P HA 0.539 nan 4.420 nan 0.000 0.279 59 P C -1.084 175.940 177.300 -0.461 0.000 1.252 59 P CA -0.550 62.269 63.100 -0.470 0.000 0.811 59 P CB 1.055 32.189 31.700 -0.944 0.000 1.035 60 V N -0.968 118.679 119.914 -0.444 0.000 2.962 60 V HA 0.888 5.008 4.120 0.000 0.000 0.313 60 V C -0.623 175.391 176.094 -0.133 0.000 1.099 60 V CA -0.887 61.233 62.300 -0.300 0.000 0.971 60 V CB 1.510 33.125 31.823 -0.347 0.000 1.028 60 V HN 0.696 nan 8.190 nan 0.000 0.430 61 F N 0.304 120.119 119.950 -0.226 0.000 2.779 61 F HA 1.036 5.563 4.527 0.000 0.000 0.316 61 F C -0.607 175.175 175.800 -0.030 0.000 1.164 61 F CA -0.935 57.011 58.000 -0.089 0.000 0.924 61 F CB 0.954 39.993 39.000 0.065 0.000 1.348 61 F HN 1.021 nan 8.300 nan 0.000 0.467 62 A N 1.250 124.021 122.820 -0.081 0.000 2.454 62 A HA 0.880 5.200 4.320 0.000 0.000 0.302 62 A C -1.262 176.483 177.584 0.268 0.000 1.079 62 A CA -0.700 51.313 52.037 -0.039 0.000 0.731 62 A CB 1.565 20.603 19.000 0.064 0.000 1.299 62 A HN 1.338 nan 8.150 nan 0.000 0.413 63 I N -1.367 119.339 120.570 0.227 0.000 2.498 63 I HA 0.605 4.776 4.170 0.000 0.000 0.290 63 I C -0.429 175.635 176.117 -0.087 0.000 1.032 63 I CA -0.774 60.624 61.300 0.163 0.000 1.073 63 I CB 2.023 40.100 38.000 0.128 0.000 1.251 63 I HN 0.620 nan 8.210 nan 0.000 0.426 64 K N 6.436 126.479 120.400 -0.595 0.000 2.250 64 K HA 0.279 4.599 4.320 0.000 0.000 0.285 64 K C -0.446 175.867 176.600 -0.478 0.000 1.097 64 K CA -0.473 55.193 56.287 -1.035 0.000 0.913 64 K CB 0.568 32.084 32.500 -1.640 0.000 1.179 64 K HN 0.581 nan 8.250 nan 0.000 0.462 65 K N 3.993 124.204 120.400 -0.315 0.000 2.436 65 K HA -0.038 4.282 4.320 0.000 0.000 0.282 65 K C 0.561 177.053 176.600 -0.181 0.000 1.044 65 K CA 0.209 56.372 56.287 -0.208 0.000 1.028 65 K CB 0.681 33.080 32.500 -0.169 0.000 0.919 65 K HN 0.508 nan 8.250 nan 0.000 0.474 66 K N 1.798 122.116 120.400 -0.137 0.000 2.280 66 K HA -0.185 4.135 4.320 0.000 0.000 0.202 66 K C 1.310 177.884 176.600 -0.044 0.000 1.047 66 K CA 1.045 57.286 56.287 -0.077 0.000 0.942 66 K CB 0.052 32.528 32.500 -0.040 0.000 0.739 66 K HN 0.551 nan 8.250 nan 0.000 0.457 67 D N 1.016 121.356 120.400 -0.100 0.000 2.120 67 D HA -0.143 4.497 4.640 0.000 0.000 0.191 67 D C 1.604 177.863 176.300 -0.069 0.000 0.994 67 D CA 2.042 55.956 54.000 -0.143 0.000 0.838 67 D CB 0.013 40.672 40.800 -0.234 0.000 0.976 67 D HN 0.194 nan 8.370 nan 0.000 0.447 68 S N -2.967 112.682 115.700 -0.085 0.000 2.629 68 S HA 0.236 4.706 4.470 0.000 0.000 0.236 68 S C 0.766 175.337 174.600 -0.049 0.000 1.010 68 S CA 0.681 58.854 58.200 -0.045 0.000 0.981 68 S CB 0.563 63.731 63.200 -0.054 0.000 0.919 68 S HN 0.205 nan 8.310 nan 0.000 0.514 69 T N 0.951 115.452 114.554 -0.088 0.000 9.266 69 T HA -0.145 4.205 4.350 0.000 0.000 0.342 69 T C 0.000 174.606 174.700 -0.158 0.000 1.919 69 T CA 1.721 63.750 62.100 -0.118 0.000 2.973 69 T CB -1.161 67.677 68.868 -0.050 0.000 2.373 69 T HN 0.448 nan 8.240 nan 0.000 1.071 70 K N 0.838 121.176 120.400 -0.103 0.000 2.205 70 K HA 0.342 4.662 4.320 0.000 0.000 0.279 70 K C 0.111 176.674 176.600 -0.062 0.000 1.027 70 K CA -0.365 55.899 56.287 -0.038 0.000 0.932 70 K CB 0.542 33.051 32.500 0.015 0.000 1.032 70 K HN 0.323 nan 8.250 nan 0.000 0.466 71 W N 1.554 122.839 121.300 -0.025 0.000 2.123 71 W HA 0.065 4.725 4.660 0.000 0.000 0.351 71 W C 0.977 177.466 176.519 -0.050 0.000 1.292 71 W CA 0.124 57.447 57.345 -0.037 0.000 1.263 71 W CB 0.346 29.785 29.460 -0.036 0.000 1.165 71 W HN 0.396 nan 8.180 nan 0.000 0.590 72 R N 2.537 123.177 120.500 0.234 0.000 2.514 72 R HA 0.266 4.606 4.340 0.000 0.000 0.296 72 R C -0.883 175.434 176.300 0.027 0.000 1.012 72 R CA -0.902 55.248 56.100 0.082 0.000 0.897 72 R CB 1.055 31.355 30.300 -0.001 0.000 1.184 72 R HN 0.434 nan 8.270 nan 0.000 0.440 73 K N 3.279 123.670 120.400 -0.016 0.000 2.258 73 K HA 0.353 4.673 4.320 0.000 0.000 0.264 73 K C -1.145 175.336 176.600 -0.198 0.000 1.007 73 K CA -0.352 55.860 56.287 -0.125 0.000 0.941 73 K CB 0.553 32.986 32.500 -0.113 0.000 0.966 73 K HN 0.434 nan 8.250 nan 0.000 0.480 74 L N 4.152 125.134 121.223 -0.402 0.000 2.476 74 L HA 0.327 4.667 4.340 0.000 0.000 0.269 74 L C -1.570 175.029 176.870 -0.452 0.000 0.965 74 L CA -0.517 54.034 54.840 -0.482 0.000 0.845 74 L CB 2.119 43.621 42.059 -0.928 0.000 1.259 74 L HN 0.382 nan 8.230 nan 0.000 0.403 75 V N 3.119 122.879 119.914 -0.256 0.000 2.384 75 V HA 0.300 4.421 4.120 0.000 0.000 0.287 75 V C -0.440 175.531 176.094 -0.204 0.000 1.020 75 V CA -0.731 61.342 62.300 -0.379 0.000 0.850 75 V CB 1.676 33.104 31.823 -0.659 0.000 0.987 75 V HN 0.698 nan 8.190 nan 0.000 0.436 76 D N 4.235 124.597 120.400 -0.063 0.000 2.489 76 D HA 0.094 4.734 4.640 0.000 0.000 0.237 76 D C 0.227 176.544 176.300 0.029 0.000 1.212 76 D CA -0.038 54.045 54.000 0.140 0.000 1.058 76 D CB -0.011 40.991 40.800 0.337 0.000 1.098 76 D HN 0.358 nan 8.370 nan 0.000 0.509 77 F N 2.047 122.076 119.950 0.132 0.000 2.701 77 F HA 0.260 4.788 4.527 0.000 0.000 0.295 77 F C 1.956 177.832 175.800 0.126 0.000 1.165 77 F CA -0.244 57.831 58.000 0.125 0.000 1.399 77 F CB -0.003 39.085 39.000 0.147 0.000 0.996 77 F HN 0.260 nan 8.300 nan 0.000 0.513 78 R N -0.136 120.505 120.500 0.233 0.000 2.096 78 R HA -0.136 4.205 4.340 0.000 0.000 0.235 78 R C 2.047 178.441 176.300 0.157 0.000 1.127 78 R CA 1.213 57.397 56.100 0.139 0.000 0.968 78 R CB -0.072 30.229 30.300 0.001 0.000 0.861 78 R HN 0.179 nan 8.270 nan 0.000 0.440 79 E N 0.793 121.089 120.200 0.161 0.000 2.017 79 E HA -0.198 4.152 4.350 0.000 0.000 0.193 79 E C 1.966 178.680 176.600 0.189 0.000 0.997 79 E CA 0.945 57.434 56.400 0.147 0.000 0.804 79 E CB -0.433 29.348 29.700 0.134 0.000 0.757 79 E HN 0.114 nan 8.360 nan 0.000 0.448 80 L N 2.206 123.584 121.223 0.258 0.000 2.079 80 L HA -0.179 4.161 4.340 0.000 0.000 0.210 80 L C 1.596 178.694 176.870 0.379 0.000 1.081 80 L CA 1.725 56.724 54.840 0.265 0.000 0.752 80 L CB -0.790 41.449 42.059 0.299 0.000 0.896 80 L HN 0.034 nan 8.230 nan 0.000 0.433 81 N N -0.194 118.740 118.700 0.391 0.000 2.166 81 N HA -0.202 4.538 4.740 0.000 0.000 0.186 81 N C 1.866 177.679 175.510 0.504 0.000 1.019 81 N CA 1.281 54.584 53.050 0.421 0.000 0.856 81 N CB -0.190 38.400 38.487 0.172 0.000 0.993 81 N HN 0.454 nan 8.380 nan 0.000 0.426 82 K N 0.936 121.528 120.400 0.320 0.000 2.057 82 K HA 0.022 4.342 4.320 0.000 0.000 0.206 82 K C 1.523 178.237 176.600 0.190 0.000 1.050 82 K CA 0.765 57.195 56.287 0.239 0.000 0.935 82 K CB 0.176 32.763 32.500 0.145 0.000 0.715 82 K HN 0.045 nan 8.250 nan 0.000 0.439 83 R N 0.104 120.708 120.500 0.174 0.000 2.357 83 R HA -0.045 4.295 4.340 0.000 0.000 0.202 83 R C 1.071 177.460 176.300 0.149 0.000 1.047 83 R CA 1.164 57.327 56.100 0.106 0.000 1.034 83 R CB -0.183 30.131 30.300 0.024 0.000 0.875 83 R HN 0.297 nan 8.270 nan 0.000 0.473 84 T N -3.694 111.030 114.554 0.284 0.000 3.633 84 T HA 0.119 4.469 4.350 0.000 0.000 0.278 84 T C 0.885 175.689 174.700 0.173 0.000 0.991 84 T CA -0.540 61.762 62.100 0.336 0.000 1.036 84 T CB 0.680 69.938 68.868 0.651 0.000 1.148 84 T HN 0.035 nan 8.240 nan 0.000 0.501 85 Q N 0.574 120.330 119.800 -0.073 0.000 2.436 85 Q HA -0.056 4.284 4.340 0.000 0.000 0.209 85 Q C 1.595 177.168 176.000 -0.712 0.000 0.965 85 Q CA 1.463 56.881 55.803 -0.642 0.000 0.910 85 Q CB -0.021 28.500 28.738 -0.361 0.000 0.980 85 Q HN 0.614 nan 8.270 nan 0.000 0.491 86 D N -0.697 119.515 120.400 -0.313 0.000 2.162 86 D HA -0.147 4.494 4.640 0.000 0.000 0.203 86 D C 1.360 177.562 176.300 -0.164 0.000 0.967 86 D CA 0.642 54.514 54.000 -0.214 0.000 0.840 86 D CB -0.093 40.661 40.800 -0.077 0.000 0.972 86 D HN 0.306 nan 8.370 nan 0.000 0.482 87 F N 1.410 121.206 119.950 -0.257 0.000 2.031 87 F HA -0.092 4.436 4.527 0.000 0.000 0.295 87 F C 1.957 177.669 175.800 -0.147 0.000 1.133 87 F CA 1.909 59.817 58.000 -0.153 0.000 1.188 87 F CB -1.044 37.929 39.000 -0.046 0.000 0.974 87 F HN 0.272 nan 8.300 nan 0.000 0.473 88 W N 0.454 121.421 121.300 -0.555 0.000 2.905 88 W HA 0.105 4.765 4.660 0.000 0.000 0.251 88 W C 1.536 177.839 176.519 -0.360 0.000 1.305 88 W CA 0.816 57.739 57.345 -0.704 0.000 1.465 88 W CB -0.854 28.204 29.460 -0.670 0.000 1.122 88 W HN 0.326 nan 8.180 nan 0.000 0.659 89 E N 0.964 120.825 120.200 -0.565 0.000 2.192 89 E HA -0.077 4.273 4.350 0.000 0.000 0.196 89 E C 2.209 178.671 176.600 -0.229 0.000 0.922 89 E CA 0.466 56.625 56.400 -0.401 0.000 0.924 89 E CB 0.120 29.299 29.700 -0.869 0.000 0.911 89 E HN -0.028 nan 8.360 nan 0.000 0.478 90 V N 1.380 121.136 119.914 -0.264 0.000 2.302 90 V HA -0.167 3.954 4.120 0.000 0.000 0.243 90 V C 2.472 178.506 176.094 -0.099 0.000 1.036 90 V CA 1.909 64.118 62.300 -0.151 0.000 1.020 90 V CB -0.384 31.355 31.823 -0.140 0.000 0.657 90 V HN 0.292 nan 8.190 nan 0.000 0.453 91 Q N -0.091 119.648 119.800 -0.102 0.000 1.984 91 Q HA 0.011 4.351 4.340 0.000 0.000 0.196 91 Q C 1.215 177.174 176.000 -0.067 0.000 0.975 91 Q CA 1.313 57.086 55.803 -0.051 0.000 0.827 91 Q CB 0.091 28.838 28.738 0.015 0.000 0.894 91 Q HN 0.540 nan 8.270 nan 0.000 0.438 92 L N 1.448 122.582 121.223 -0.147 0.000 3.096 92 L HA 0.437 4.777 4.340 0.000 0.000 0.247 92 L C 0.281 177.069 176.870 -0.136 0.000 1.321 92 L CA -0.717 54.031 54.840 -0.155 0.000 1.044 92 L CB 0.718 42.624 42.059 -0.254 0.000 1.434 92 L HN 0.135 nan 8.230 nan 0.000 0.533 93 G N 0.845 109.603 108.800 -0.069 0.000 2.406 93 G HA2 0.429 4.389 3.960 0.000 0.000 0.251 93 G HA3 0.429 4.389 3.960 0.000 0.000 0.251 93 G C -0.094 174.831 174.900 0.042 0.000 1.271 93 G CA -0.350 44.754 45.100 0.007 0.000 0.859 93 G HN 0.237 nan 8.290 nan 0.000 0.540 94 I N 3.628 124.244 120.570 0.077 0.000 2.337 94 I HA 0.139 4.309 4.170 0.000 0.000 0.291 94 I C -1.678 174.581 176.117 0.237 0.000 1.046 94 I CA -1.522 59.842 61.300 0.107 0.000 1.324 94 I CB 1.164 39.194 38.000 0.049 0.000 1.409 94 I HN 0.281 nan 8.210 nan 0.000 0.494 95 P HA -0.084 nan 4.420 nan 0.000 0.267 95 P C -0.798 176.712 177.300 0.350 0.000 1.195 95 P CA 0.316 63.554 63.100 0.231 0.000 0.773 95 P CB 0.294 32.081 31.700 0.145 0.000 0.837 96 H N 1.881 121.032 119.070 0.135 0.000 2.457 96 H HA 0.475 5.031 4.556 0.000 0.000 0.335 96 H C -2.303 172.959 175.328 -0.109 0.000 1.115 96 H CA -2.179 53.822 56.048 -0.077 0.000 1.219 96 H CB 0.577 30.248 29.762 -0.152 0.000 1.471 96 H HN 0.217 nan 8.280 nan 0.000 0.491 97 P HA 0.226 nan 4.420 nan 0.000 0.286 97 P C 0.092 177.035 177.300 -0.595 0.000 1.321 97 P CA -0.277 62.509 63.100 -0.523 0.000 0.790 97 P CB 1.335 32.819 31.700 -0.360 0.000 0.897 98 A N 4.149 126.825 122.820 -0.239 0.000 1.883 98 A HA -0.117 4.203 4.320 0.000 0.000 0.217 98 A C 2.223 179.720 177.584 -0.146 0.000 1.186 98 A CA 2.043 54.012 52.037 -0.114 0.000 0.624 98 A CB -1.703 17.282 19.000 -0.025 0.000 0.822 98 A HN 0.570 nan 8.150 nan 0.000 0.444 99 G N -0.671 108.053 108.800 -0.127 0.000 2.527 99 G HA2 -0.158 3.803 3.960 0.000 0.000 0.219 99 G HA3 -0.158 3.803 3.960 0.000 0.000 0.219 99 G C 1.359 176.186 174.900 -0.121 0.000 1.117 99 G CA 0.769 45.809 45.100 -0.100 0.000 0.759 99 G HN 0.433 nan 8.290 nan 0.000 0.556 100 L N 0.882 121.993 121.223 -0.187 0.000 2.131 100 L HA -0.074 4.266 4.340 0.000 0.000 0.210 100 L C 2.991 179.769 176.870 -0.153 0.000 1.092 100 L CA 2.186 56.932 54.840 -0.158 0.000 0.759 100 L CB -0.352 41.578 42.059 -0.217 0.000 0.903 100 L HN 0.489 nan 8.230 nan 0.000 0.435 101 K N -0.228 120.077 120.400 -0.159 0.000 2.147 101 K HA -0.197 4.123 4.320 0.000 0.000 0.205 101 K C 1.702 178.206 176.600 -0.159 0.000 1.049 101 K CA 1.275 57.467 56.287 -0.158 0.000 0.936 101 K CB -0.273 32.148 32.500 -0.131 0.000 0.722 101 K HN 0.244 nan 8.250 nan 0.000 0.446 102 K N 0.836 121.166 120.400 -0.117 0.000 2.486 102 K HA 0.064 4.384 4.320 0.000 0.000 0.194 102 K C 0.216 176.762 176.600 -0.090 0.000 1.033 102 K CA 0.296 56.529 56.287 -0.090 0.000 1.004 102 K CB 0.175 32.639 32.500 -0.059 0.000 0.798 102 K HN 0.040 nan 8.250 nan 0.000 0.495 103 K N 1.378 121.715 120.400 -0.105 0.000 2.138 103 K HA 0.003 4.323 4.320 0.000 0.000 0.251 103 K C 1.097 177.631 176.600 -0.110 0.000 1.015 103 K CA 0.242 56.480 56.287 -0.082 0.000 0.917 103 K CB 0.841 33.307 32.500 -0.057 0.000 1.021 103 K HN 0.095 nan 8.250 nan 0.000 0.485 104 K N -0.766 119.587 120.400 -0.077 0.000 2.262 104 K HA 0.097 4.417 4.320 0.000 0.000 0.200 104 K C 0.260 176.851 176.600 -0.015 0.000 1.049 104 K CA 0.385 56.638 56.287 -0.057 0.000 0.979 104 K CB 0.374 32.851 32.500 -0.039 0.000 0.773 104 K HN 0.148 nan 8.250 nan 0.000 0.474 105 S N 0.586 116.201 115.700 -0.143 0.000 2.538 105 S HA 0.465 4.935 4.470 0.000 0.000 0.288 105 S C -1.823 172.577 174.600 -0.333 0.000 1.108 105 S CA -0.831 57.164 58.200 -0.341 0.000 0.971 105 S CB 2.367 65.161 63.200 -0.676 0.000 1.041 105 S HN 0.160 nan 8.310 nan 0.000 0.483 106 V N 3.724 123.490 119.914 -0.246 0.000 2.612 106 V HA 0.666 4.786 4.120 0.000 0.000 0.301 106 V C -0.798 175.342 176.094 0.078 0.000 1.059 106 V CA -0.071 62.232 62.300 0.004 0.000 0.886 106 V CB 1.713 33.530 31.823 -0.009 0.000 1.007 106 V HN 0.884 nan 8.190 nan 0.000 0.426 107 T N 5.753 120.431 114.554 0.206 0.000 2.929 107 T HA 0.708 5.058 4.350 0.000 0.000 0.284 107 T C -0.484 174.211 174.700 -0.008 0.000 1.014 107 T CA -0.477 61.702 62.100 0.132 0.000 1.051 107 T CB 1.774 70.742 68.868 0.166 0.000 1.028 107 T HN 0.640 nan 8.240 nan 0.000 0.485 108 V N 3.123 122.975 119.914 -0.104 0.000 2.417 108 V HA 0.458 4.578 4.120 0.000 0.000 0.291 108 V C -0.874 175.073 176.094 -0.246 0.000 1.024 108 V CA -0.935 61.187 62.300 -0.297 0.000 0.861 108 V CB 1.392 33.006 31.823 -0.348 0.000 0.985 108 V HN 0.551 nan 8.190 nan 0.000 0.436 109 L N 3.563 124.627 121.223 -0.265 0.000 2.322 109 L HA 0.515 4.855 4.340 0.000 0.000 0.281 109 L C -0.148 176.581 176.870 -0.235 0.000 1.014 109 L CA -0.349 54.362 54.840 -0.215 0.000 0.815 109 L CB 1.439 43.385 42.059 -0.188 0.000 1.247 109 L HN 0.723 nan 8.230 nan 0.000 0.421 110 D N 2.534 122.806 120.400 -0.214 0.000 2.422 110 D HA 0.163 4.803 4.640 0.000 0.000 0.227 110 D C 0.350 176.509 176.300 -0.235 0.000 1.190 110 D CA -0.138 53.734 54.000 -0.214 0.000 0.905 110 D CB 0.692 41.377 40.800 -0.192 0.000 1.034 110 D HN 0.257 nan 8.370 nan 0.000 0.507 111 V N 2.552 122.294 119.914 -0.286 0.000 2.908 111 V HA 0.511 4.631 4.120 0.000 0.000 0.369 111 V C 1.438 177.175 176.094 -0.595 0.000 1.259 111 V CA 0.046 62.119 62.300 -0.379 0.000 1.406 111 V CB 0.288 31.895 31.823 -0.360 0.000 1.475 111 V HN 0.405 nan 8.190 nan 0.000 0.587 112 G N 0.777 109.284 108.800 -0.488 0.000 2.418 112 G HA2 -0.191 3.770 3.960 0.000 0.000 0.217 112 G HA3 -0.191 3.770 3.960 0.000 0.000 0.217 112 G C 1.061 175.469 174.900 -0.820 0.000 1.158 112 G CA 1.115 45.871 45.100 -0.574 0.000 0.771 112 G HN 0.535 nan 8.290 nan 0.000 0.545 113 D N 1.255 121.270 120.400 -0.641 0.000 2.170 113 D HA -0.215 4.426 4.640 0.000 0.000 0.193 113 D C 2.812 178.778 176.300 -0.556 0.000 1.004 113 D CA 1.399 55.054 54.000 -0.575 0.000 0.860 113 D CB -0.408 40.257 40.800 -0.224 0.000 0.931 113 D HN 0.316 nan 8.370 nan 0.000 0.448 114 A N 0.680 123.095 122.820 -0.676 0.000 2.009 114 A HA -0.262 4.058 4.320 0.000 0.000 0.222 114 A C 1.943 179.096 177.584 -0.719 0.000 1.175 114 A CA 1.478 53.066 52.037 -0.748 0.000 0.651 114 A CB -1.046 17.217 19.000 -1.229 0.000 0.815 114 A HN 0.256 nan 8.150 nan 0.000 0.459 115 Y N -1.252 118.651 120.300 -0.662 0.000 2.242 115 Y HA -0.099 4.451 4.550 0.000 0.000 0.291 115 Y C 1.780 177.662 175.900 -0.030 0.000 1.137 115 Y CA 0.322 58.182 58.100 -0.401 0.000 1.181 115 Y CB -1.068 37.159 38.460 -0.389 0.000 0.989 115 Y HN 0.344 nan 8.280 nan 0.000 0.527 116 F N 0.119 120.159 119.950 0.150 0.000 2.724 116 F HA -0.057 4.470 4.527 0.000 0.000 0.297 116 F C 1.553 177.431 175.800 0.131 0.000 1.200 116 F CA 0.520 58.608 58.000 0.146 0.000 1.468 116 F CB -1.350 37.707 39.000 0.096 0.000 1.116 116 F HN 0.027 nan 8.300 nan 0.000 0.599 117 S N -1.646 114.239 115.700 0.308 0.000 2.711 117 S HA 0.531 5.001 4.470 0.000 0.000 0.247 117 S C -0.331 174.431 174.600 0.270 0.000 1.079 117 S CA -0.370 57.984 58.200 0.258 0.000 1.050 117 S CB -0.235 63.109 63.200 0.240 0.000 0.885 117 S HN -0.130 nan 8.310 nan 0.000 0.498 118 V N 3.106 123.189 119.914 0.281 0.000 2.711 118 V HA 0.527 4.647 4.120 0.000 0.000 0.304 118 V C -2.649 173.577 176.094 0.220 0.000 1.097 118 V CA -1.927 60.528 62.300 0.259 0.000 0.906 118 V CB 2.602 34.620 31.823 0.324 0.000 1.015 118 V HN 0.216 nan 8.190 nan 0.000 0.427 119 P HA 0.208 nan 4.420 nan 0.000 0.271 119 P C -0.828 176.555 177.300 0.139 0.000 1.216 119 P CA -0.283 62.903 63.100 0.142 0.000 0.776 119 P CB 1.608 33.371 31.700 0.104 0.000 0.881 120 L N 2.982 124.285 121.223 0.133 0.000 2.292 120 L HA 0.334 4.674 4.340 0.000 0.000 0.284 120 L C 0.134 177.043 176.870 0.065 0.000 1.065 120 L CA -0.443 54.459 54.840 0.104 0.000 0.806 120 L CB 0.087 42.214 42.059 0.113 0.000 1.175 120 L HN 0.263 nan 8.230 nan 0.000 0.431 121 D N 3.277 123.693 120.400 0.027 0.000 2.793 121 D HA -0.167 4.474 4.640 0.000 0.000 0.230 121 D C 1.165 177.490 176.300 0.042 0.000 1.139 121 D CA 1.008 55.020 54.000 0.019 0.000 0.838 121 D CB 0.598 41.380 40.800 -0.030 0.000 1.149 121 D HN 0.796 nan 8.370 nan 0.000 0.526 122 E N 2.593 122.808 120.200 0.026 0.000 2.147 122 E HA -0.290 4.060 4.350 0.000 0.000 0.199 122 E C 0.758 177.346 176.600 -0.020 0.000 1.005 122 E CA 1.614 58.019 56.400 0.008 0.000 0.810 122 E CB 0.240 29.942 29.700 0.004 0.000 0.736 122 E HN 0.595 nan 8.360 nan 0.000 0.460 123 D N -0.449 119.941 120.400 -0.016 0.000 2.137 123 D HA -0.126 4.514 4.640 0.000 0.000 0.202 123 D C 1.633 177.837 176.300 -0.160 0.000 0.970 123 D CA 0.581 54.538 54.000 -0.071 0.000 0.837 123 D CB -0.399 40.381 40.800 -0.032 0.000 0.981 123 D HN 0.212 nan 8.370 nan 0.000 0.475 124 F N 2.337 122.148 119.950 -0.232 0.000 2.408 124 F HA -0.104 4.423 4.527 0.000 0.000 0.300 124 F C 2.154 177.726 175.800 -0.380 0.000 1.090 124 F CA 0.888 58.712 58.000 -0.293 0.000 1.427 124 F CB 0.114 39.014 39.000 -0.167 0.000 1.070 124 F HN -0.194 nan 8.300 nan 0.000 0.549 125 R N 0.839 121.253 120.500 -0.142 0.000 2.127 125 R HA -0.216 4.124 4.340 0.000 0.000 0.238 125 R C 2.229 178.388 176.300 -0.236 0.000 1.134 125 R CA 1.849 57.871 56.100 -0.129 0.000 0.975 125 R CB -0.579 29.698 30.300 -0.039 0.000 0.865 125 R HN 0.428 nan 8.270 nan 0.000 0.447 126 K N -0.117 120.038 120.400 -0.408 0.000 2.211 126 K HA -0.162 4.158 4.320 0.000 0.000 0.204 126 K C 1.094 177.502 176.600 -0.320 0.000 1.047 126 K CA 1.456 57.550 56.287 -0.323 0.000 0.935 126 K CB -0.283 32.014 32.500 -0.337 0.000 0.728 126 K HN 0.196 nan 8.250 nan 0.000 0.452 127 Y N 2.527 122.515 120.300 -0.520 0.000 2.571 127 Y HA -0.037 4.513 4.550 0.000 0.000 0.294 127 Y C 2.064 177.820 175.900 -0.241 0.000 1.141 127 Y CA 0.994 58.722 58.100 -0.619 0.000 1.308 127 Y CB -0.563 37.282 38.460 -1.025 0.000 1.002 127 Y HN 0.312 nan 8.280 nan 0.000 0.551 128 T N -2.593 111.989 114.554 0.047 0.000 3.186 128 T HA 0.572 4.923 4.350 0.000 0.000 0.257 128 T C 0.793 175.793 174.700 0.501 0.000 1.029 128 T CA -0.055 62.268 62.100 0.372 0.000 0.916 128 T CB -0.587 68.451 68.868 0.284 0.000 1.041 128 T HN 0.181 nan 8.240 nan 0.000 0.562 129 A N 1.800 124.791 122.820 0.285 0.000 2.520 129 A HA 0.558 4.878 4.320 0.000 0.000 0.235 129 A C -0.057 177.681 177.584 0.256 0.000 1.065 129 A CA -0.369 51.778 52.037 0.183 0.000 0.764 129 A CB -0.404 18.659 19.000 0.104 0.000 1.002 129 A HN 0.827 nan 8.150 nan 0.000 0.502 130 F N -1.249 118.763 119.950 0.103 0.000 2.662 130 F HA 0.796 5.323 4.527 0.000 0.000 0.312 130 F C -0.398 175.424 175.800 0.038 0.000 1.113 130 F CA -0.795 57.222 58.000 0.028 0.000 0.951 130 F CB 1.292 40.282 39.000 -0.016 0.000 1.344 130 F HN 0.393 nan 8.300 nan 0.000 0.462 131 T N 2.830 117.503 114.554 0.198 0.000 2.893 131 T HA 0.621 4.971 4.350 0.000 0.000 0.291 131 T C -0.728 174.054 174.700 0.137 0.000 1.028 131 T CA -0.578 61.571 62.100 0.081 0.000 0.995 131 T CB 1.704 70.575 68.868 0.005 0.000 1.051 131 T HN 0.537 nan 8.240 nan 0.000 0.470 132 I N 4.281 124.916 120.570 0.109 0.000 2.339 132 I HA 0.344 4.514 4.170 0.000 0.000 0.290 132 I C -2.226 173.906 176.117 0.025 0.000 0.994 132 I CA -2.550 58.803 61.300 0.090 0.000 1.191 132 I CB 1.686 39.765 38.000 0.132 0.000 1.343 132 I HN 0.338 nan 8.210 nan 0.000 0.458 133 P HA 0.220 nan 4.420 nan 0.000 0.276 133 P C -0.818 176.477 177.300 -0.008 0.000 1.261 133 P CA -0.395 62.702 63.100 -0.006 0.000 0.800 133 P CB 0.870 32.566 31.700 -0.007 0.000 1.066 134 S N -0.154 115.540 115.700 -0.010 0.000 2.557 134 S HA 0.574 5.044 4.470 0.000 0.000 0.291 134 S C 0.084 174.677 174.600 -0.011 0.000 1.116 134 S CA -0.955 57.237 58.200 -0.013 0.000 0.992 134 S CB -0.063 63.128 63.200 -0.015 0.000 1.028 134 S HN 0.356 nan 8.310 nan 0.000 0.484 135 I N 0.693 121.255 120.570 -0.013 0.000 2.989 135 I HA 0.185 4.355 4.170 0.000 0.000 0.311 135 I C 0.962 177.074 176.117 -0.008 0.000 1.221 135 I CA 0.424 61.718 61.300 -0.010 0.000 1.449 135 I CB -1.158 36.835 38.000 -0.011 0.000 1.325 135 I HN 0.976 nan 8.210 nan 0.000 0.557 136 N N 4.034 122.730 118.700 -0.006 0.000 2.681 136 N HA -0.322 4.418 4.740 0.000 0.000 0.250 136 N C -0.172 175.334 175.510 -0.006 0.000 1.133 136 N CA 1.307 54.353 53.050 -0.005 0.000 0.732 136 N CB -1.282 37.202 38.487 -0.005 0.000 1.107 136 N HN 0.893 nan 8.380 nan 0.000 0.559 137 N N -0.537 118.159 118.700 -0.007 0.000 2.688 137 N HA -0.247 4.493 4.740 0.000 0.000 0.258 137 N C 0.636 176.140 175.510 -0.011 0.000 1.016 137 N CA 1.204 54.249 53.050 -0.009 0.000 0.747 137 N CB -0.785 37.698 38.487 -0.007 0.000 0.895 137 N HN 0.776 nan 8.380 nan 0.000 0.543 138 E N -0.288 119.905 120.200 -0.013 0.000 2.274 138 E HA -0.081 4.269 4.350 0.000 0.000 0.194 138 E C 0.654 177.244 176.600 -0.017 0.000 0.996 138 E CA 1.245 57.637 56.400 -0.014 0.000 0.840 138 E CB 0.384 30.076 29.700 -0.014 0.000 0.772 138 E HN 0.589 nan 8.360 nan 0.000 0.491 139 T N -2.510 112.032 114.554 -0.019 0.000 2.816 139 T HA 0.500 4.850 4.350 0.000 0.000 0.299 139 T C -2.815 171.869 174.700 -0.027 0.000 1.230 139 T CA -1.726 60.359 62.100 -0.024 0.000 1.007 139 T CB 1.520 70.371 68.868 -0.028 0.000 1.289 139 T HN -0.236 nan 8.240 nan 0.000 0.508 140 P HA 0.454 nan 4.420 nan 0.000 0.277 140 P C 0.328 177.603 177.300 -0.043 0.000 1.276 140 P CA -0.246 62.831 63.100 -0.038 0.000 0.788 140 P CB -0.039 31.634 31.700 -0.045 0.000 1.114 141 G N 0.143 108.916 108.800 -0.045 0.000 2.527 141 G HA2 0.390 4.350 3.960 0.000 0.000 0.248 141 G HA3 0.390 4.350 3.960 0.000 0.000 0.248 141 G C -0.629 174.224 174.900 -0.079 0.000 1.231 141 G CA -0.241 44.831 45.100 -0.047 0.000 0.838 141 G HN 0.298 nan 8.290 nan 0.000 0.570 142 I N 1.433 121.956 120.570 -0.079 0.000 2.321 142 I HA 0.355 4.525 4.170 0.000 0.000 0.291 142 I C 0.654 176.619 176.117 -0.254 0.000 0.998 142 I CA -0.491 60.709 61.300 -0.167 0.000 1.227 142 I CB 1.054 39.000 38.000 -0.090 0.000 1.368 142 I HN 0.467 nan 8.210 nan 0.000 0.466 143 R N 5.562 125.812 120.500 -0.416 0.000 2.758 143 R HA 0.766 5.106 4.340 0.000 0.000 0.265 143 R C -1.324 174.479 176.300 -0.828 0.000 1.016 143 R CA -0.729 55.096 56.100 -0.457 0.000 1.040 143 R CB 1.819 31.943 30.300 -0.293 0.000 1.152 143 R HN 0.374 nan 8.270 nan 0.000 0.503 144 Y N -0.909 119.002 120.300 -0.649 0.000 2.744 144 Y HA 0.229 4.779 4.550 0.000 0.000 0.330 144 Y C -0.715 174.841 175.900 -0.574 0.000 1.263 144 Y CA -0.915 56.789 58.100 -0.660 0.000 1.065 144 Y CB 2.135 40.028 38.460 -0.945 0.000 1.306 144 Y HN 0.589 nan 8.280 nan 0.000 0.459 145 Q N -0.835 118.910 119.800 -0.092 0.000 2.575 145 Q HA 0.532 4.873 4.340 0.000 0.000 0.290 145 Q C -2.246 173.832 176.000 0.130 0.000 0.963 145 Q CA -1.163 54.696 55.803 0.092 0.000 0.783 145 Q CB 2.137 30.908 28.738 0.056 0.000 1.467 145 Q HN 0.540 nan 8.270 nan 0.000 0.402 146 Y N 0.699 121.090 120.300 0.153 0.000 2.354 146 Y HA 0.371 4.921 4.550 0.000 0.000 0.322 146 Y C 0.856 176.801 175.900 0.076 0.000 1.253 146 Y CA -0.132 58.052 58.100 0.140 0.000 1.272 146 Y CB 1.075 39.642 38.460 0.177 0.000 1.255 146 Y HN 0.715 nan 8.280 nan 0.000 0.500 147 N N -0.345 118.471 118.700 0.192 0.000 2.419 147 N HA 0.088 4.828 4.740 0.000 0.000 0.216 147 N C -0.426 175.195 175.510 0.186 0.000 1.118 147 N CA 0.405 53.536 53.050 0.135 0.000 0.850 147 N CB 0.669 39.197 38.487 0.068 0.000 1.292 147 N HN 0.310 nan 8.380 nan 0.000 0.467 148 V N 0.850 120.923 119.914 0.266 0.000 3.134 148 V HA 0.421 4.541 4.120 0.000 0.000 0.313 148 V C 0.867 177.196 176.094 0.392 0.000 1.069 148 V CA -1.015 61.481 62.300 0.327 0.000 1.048 148 V CB 0.955 33.015 31.823 0.394 0.000 1.119 148 V HN -0.050 nan 8.190 nan 0.000 0.461 149 L N 3.577 124.993 121.223 0.323 0.000 2.499 149 L HA 0.245 4.585 4.340 0.000 0.000 0.273 149 L C -1.941 175.052 176.870 0.205 0.000 1.195 149 L CA -0.973 53.996 54.840 0.215 0.000 0.882 149 L CB 0.394 42.511 42.059 0.098 0.000 1.133 149 L HN 0.537 nan 8.230 nan 0.000 0.483 150 P HA 0.141 nan 4.420 nan 0.000 0.279 150 P C -1.446 175.782 177.300 -0.120 0.000 1.252 150 P CA -0.735 62.099 63.100 -0.443 0.000 0.811 150 P CB 0.881 31.820 31.700 -1.267 0.000 1.035 151 Q N 0.178 120.010 119.800 0.052 0.000 2.293 151 Q HA 0.440 4.780 4.340 0.000 0.000 0.251 151 Q C 1.032 177.114 176.000 0.137 0.000 0.930 151 Q CA -0.023 55.846 55.803 0.111 0.000 0.893 151 Q CB 0.343 29.145 28.738 0.108 0.000 1.215 151 Q HN 0.868 nan 8.270 nan 0.000 0.425 152 G N 1.528 110.394 108.800 0.110 0.000 2.176 152 G HA2 -0.260 3.700 3.960 0.000 0.000 0.253 152 G HA3 -0.260 3.700 3.960 0.000 0.000 0.253 152 G C -0.760 174.240 174.900 0.168 0.000 0.979 152 G CA 0.005 45.212 45.100 0.177 0.000 0.641 152 G HN 0.683 nan 8.290 nan 0.000 0.530 153 W N 2.344 123.501 121.300 -0.239 0.000 2.391 153 W HA 0.720 5.380 4.660 0.000 0.000 0.311 153 W C 0.936 177.207 176.519 -0.413 0.000 1.087 153 W CA -1.436 55.671 57.345 -0.396 0.000 1.209 153 W CB 0.803 29.890 29.460 -0.622 0.000 1.273 153 W HN -0.095 nan 8.180 nan 0.000 0.482 154 K N 3.306 123.143 120.400 -0.939 0.000 2.360 154 K HA -0.110 4.210 4.320 0.000 0.000 0.201 154 K C 1.857 177.631 176.600 -1.378 0.000 1.046 154 K CA 1.303 56.804 56.287 -1.311 0.000 0.940 154 K CB -0.406 30.774 32.500 -2.201 0.000 0.748 154 K HN 0.834 nan 8.250 nan 0.000 0.465 155 G N 1.106 108.559 108.800 -2.244 0.000 2.408 155 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 155 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 155 G C 1.612 175.851 174.900 -1.100 0.000 1.150 155 G CA 0.647 44.513 45.100 -2.056 0.000 0.776 155 G HN 0.212 nan 8.290 nan 0.000 0.542 156 S N 2.010 117.158 115.700 -0.920 0.000 2.365 156 S HA -0.127 4.343 4.470 0.000 0.000 0.221 156 S C 0.386 174.633 174.600 -0.589 0.000 1.037 156 S CA 1.764 59.535 58.200 -0.715 0.000 1.060 156 S CB -1.247 61.205 63.200 -1.247 0.000 0.974 156 S HN 0.432 nan 8.310 nan 0.000 0.427 157 P HA -0.100 nan 4.420 nan 0.000 0.218 157 P C 1.210 178.444 177.300 -0.110 0.000 1.146 157 P CA 1.692 64.732 63.100 -0.100 0.000 0.813 157 P CB -0.114 31.484 31.700 -0.170 0.000 0.778 158 A N -0.263 122.380 122.820 -0.296 0.000 1.898 158 A HA -0.099 4.221 4.320 0.000 0.000 0.216 158 A C 2.391 179.874 177.584 -0.169 0.000 1.181 158 A CA 1.184 53.037 52.037 -0.306 0.000 0.620 158 A CB -1.380 17.239 19.000 -0.636 0.000 0.819 158 A HN 0.129 nan 8.150 nan 0.000 0.442 159 I N -2.257 118.258 120.570 -0.092 0.000 2.193 159 I HA -0.137 4.034 4.170 0.000 0.000 0.240 159 I C 2.167 178.354 176.117 0.118 0.000 1.084 159 I CA 1.178 62.524 61.300 0.075 0.000 1.365 159 I CB -0.228 37.874 38.000 0.171 0.000 1.064 159 I HN 0.390 nan 8.210 nan 0.000 0.410 160 F N 1.625 121.590 119.950 0.025 0.000 2.583 160 F HA -0.209 4.318 4.527 0.000 0.000 0.297 160 F C 2.466 178.293 175.800 0.045 0.000 1.131 160 F CA 1.087 59.145 58.000 0.096 0.000 1.467 160 F CB -0.373 38.794 39.000 0.278 0.000 1.097 160 F HN 0.139 nan 8.300 nan 0.000 0.586 161 Q N -0.533 119.301 119.800 0.057 0.000 2.096 161 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 161 Q C 2.258 178.182 176.000 -0.127 0.000 0.982 161 Q CA 2.034 57.822 55.803 -0.025 0.000 0.850 161 Q CB -0.345 28.382 28.738 -0.019 0.000 0.901 161 Q HN 0.361 nan 8.270 nan 0.000 0.422 162 S N -0.036 115.585 115.700 -0.132 0.000 2.368 162 S HA -0.107 4.363 4.470 0.000 0.000 0.225 162 S C 2.012 176.484 174.600 -0.215 0.000 1.030 162 S CA 1.278 59.403 58.200 -0.126 0.000 0.999 162 S CB -0.134 63.021 63.200 -0.074 0.000 0.844 162 S HN 0.488 nan 8.310 nan 0.000 0.459 163 S N 1.236 116.701 115.700 -0.392 0.000 2.368 163 S HA -0.112 4.358 4.470 0.000 0.000 0.225 163 S C 1.850 176.092 174.600 -0.598 0.000 1.030 163 S CA 1.444 59.317 58.200 -0.546 0.000 0.999 163 S CB -0.364 62.253 63.200 -0.971 0.000 0.844 163 S HN 0.420 nan 8.310 nan 0.000 0.459 164 M N 2.173 121.377 119.600 -0.660 0.000 2.067 164 M HA -0.085 4.396 4.480 0.000 0.000 0.260 164 M C 2.081 178.248 176.300 -0.221 0.000 1.069 164 M CA 1.731 56.847 55.300 -0.306 0.000 1.117 164 M CB -1.527 31.058 32.600 -0.025 0.000 1.334 164 M HN 0.180 nan 8.290 nan 0.000 0.407 165 T N 0.641 115.098 114.554 -0.162 0.000 2.665 165 T HA -0.227 4.123 4.350 0.000 0.000 0.268 165 T C 1.841 176.470 174.700 -0.118 0.000 1.035 165 T CA 1.964 64.002 62.100 -0.102 0.000 1.151 165 T CB -0.261 68.570 68.868 -0.062 0.000 0.862 165 T HN 0.416 nan 8.240 nan 0.000 0.438 166 K N 0.469 120.787 120.400 -0.136 0.000 1.969 166 K HA -0.055 4.265 4.320 0.000 0.000 0.216 166 K C 2.226 178.665 176.600 -0.269 0.000 1.048 166 K CA 1.563 57.797 56.287 -0.088 0.000 0.948 166 K CB -0.429 32.067 32.500 -0.007 0.000 0.726 166 K HN 0.271 nan 8.250 nan 0.000 0.442 167 I N 1.323 121.544 120.570 -0.582 0.000 2.227 167 I HA -0.341 3.829 4.170 0.000 0.000 0.250 167 I C 1.914 177.658 176.117 -0.623 0.000 1.087 167 I CA 1.363 61.904 61.300 -1.265 0.000 1.352 167 I CB -0.326 37.039 38.000 -1.057 0.000 1.043 167 I HN 0.294 nan 8.210 nan 0.000 0.425 168 L N -0.334 120.730 121.223 -0.264 0.000 2.567 168 L HA -0.020 4.320 4.340 0.000 0.000 0.225 168 L C 2.243 179.113 176.870 -0.000 0.000 1.119 168 L CA 0.102 54.901 54.840 -0.068 0.000 0.871 168 L CB -0.328 41.682 42.059 -0.080 0.000 1.036 168 L HN 0.151 nan 8.230 nan 0.000 0.459 169 E N 1.313 121.510 120.200 -0.005 0.000 2.065 169 E HA -0.198 4.152 4.350 0.000 0.000 0.201 169 E C -0.659 175.974 176.600 0.054 0.000 1.016 169 E CA 1.921 58.345 56.400 0.039 0.000 0.818 169 E CB -0.869 28.872 29.700 0.067 0.000 0.749 169 E HN 0.260 nan 8.360 nan 0.000 0.453 170 P HA -0.161 nan 4.420 nan 0.000 0.205 170 P C 1.230 178.485 177.300 -0.074 0.000 1.181 170 P CA 1.351 64.473 63.100 0.036 0.000 0.933 170 P CB -0.348 31.435 31.700 0.139 0.000 0.775 171 F N 0.476 120.158 119.950 -0.446 0.000 2.141 171 F HA -0.285 4.242 4.527 0.000 0.000 0.300 171 F C 2.016 177.716 175.800 -0.166 0.000 1.079 171 F CA 1.717 59.498 58.000 -0.366 0.000 1.264 171 F CB -0.180 38.542 39.000 -0.464 0.000 1.011 171 F HN -0.174 nan 8.300 nan 0.000 0.487 172 K N -0.161 120.357 120.400 0.197 0.000 2.217 172 K HA -0.164 4.156 4.320 0.000 0.000 0.202 172 K C 2.056 178.680 176.600 0.040 0.000 1.051 172 K CA 0.956 57.331 56.287 0.146 0.000 0.952 172 K CB -0.114 32.443 32.500 0.096 0.000 0.736 172 K HN 0.220 nan 8.250 nan 0.000 0.453 173 K N 0.486 120.889 120.400 0.005 0.000 2.305 173 K HA -0.045 4.275 4.320 0.000 0.000 0.199 173 K C 1.012 177.582 176.600 -0.050 0.000 1.047 173 K CA 0.692 56.972 56.287 -0.013 0.000 0.976 173 K CB 0.454 32.954 32.500 -0.001 0.000 0.765 173 K HN -0.005 nan 8.250 nan 0.000 0.474 174 Q N 0.474 120.209 119.800 -0.107 0.000 2.212 174 Q HA 0.123 4.463 4.340 0.000 0.000 0.213 174 Q C -0.489 175.384 176.000 -0.210 0.000 0.874 174 Q CA 0.213 55.920 55.803 -0.159 0.000 0.965 174 Q CB 0.845 29.457 28.738 -0.209 0.000 1.074 174 Q HN 0.220 nan 8.270 nan 0.000 0.473 175 N N -0.481 118.133 118.700 -0.143 0.000 2.542 175 N HA 0.090 4.831 4.740 0.000 0.000 0.253 175 N C -2.421 173.083 175.510 -0.011 0.000 1.461 175 N CA -0.585 52.402 53.050 -0.104 0.000 1.115 175 N CB 0.966 39.350 38.487 -0.172 0.000 1.439 175 N HN -0.070 nan 8.380 nan 0.000 0.533 176 P HA -0.091 nan 4.420 nan 0.000 0.228 176 P C 0.345 177.656 177.300 0.018 0.000 1.143 176 P CA 1.397 64.503 63.100 0.010 0.000 0.771 176 P CB 0.253 31.953 31.700 -0.000 0.000 0.764 177 D N -2.133 118.280 120.400 0.022 0.000 2.449 177 D HA 0.143 4.783 4.640 0.000 0.000 0.210 177 D C 0.940 177.272 176.300 0.052 0.000 1.094 177 D CA 0.064 54.081 54.000 0.029 0.000 0.846 177 D CB 0.488 41.301 40.800 0.022 0.000 1.003 177 D HN 0.221 nan 8.370 nan 0.000 0.504 178 I N 1.275 121.892 120.570 0.079 0.000 2.612 178 I HA 0.136 4.306 4.170 0.000 0.000 0.295 178 I C -0.153 176.022 176.117 0.097 0.000 1.011 178 I CA -0.586 60.784 61.300 0.117 0.000 1.326 178 I CB 1.719 39.838 38.000 0.198 0.000 1.427 178 I HN -0.353 nan 8.210 nan 0.000 0.537 179 V N 6.421 126.389 119.914 0.090 0.000 2.540 179 V HA 0.517 4.637 4.120 0.000 0.000 0.302 179 V C -0.261 175.886 176.094 0.089 0.000 1.035 179 V CA -0.584 61.757 62.300 0.069 0.000 0.873 179 V CB 1.700 33.542 31.823 0.032 0.000 0.992 179 V HN 0.429 nan 8.190 nan 0.000 0.428 180 I N 4.554 125.178 120.570 0.090 0.000 2.465 180 I HA 0.548 4.718 4.170 0.000 0.000 0.291 180 I C -1.430 174.803 176.117 0.193 0.000 1.014 180 I CA -0.744 60.618 61.300 0.103 0.000 1.093 180 I CB 2.112 40.124 38.000 0.020 0.000 1.267 180 I HN 0.684 nan 8.210 nan 0.000 0.431 181 Y N 5.462 125.823 120.300 0.102 0.000 2.421 181 Y HA 0.355 4.905 4.550 0.000 0.000 0.339 181 Y C -0.910 175.131 175.900 0.236 0.000 0.996 181 Y CA -0.745 57.443 58.100 0.146 0.000 1.046 181 Y CB 1.786 40.331 38.460 0.142 0.000 1.226 181 Y HN 0.540 nan 8.280 nan 0.000 0.445 182 Q N 5.470 125.026 119.800 -0.408 0.000 2.314 182 Q HA 0.306 4.646 4.340 0.000 0.000 0.259 182 Q C -2.139 173.556 176.000 -0.507 0.000 0.951 182 Q CA -0.769 54.852 55.803 -0.303 0.000 0.909 182 Q CB 0.991 29.631 28.738 -0.163 0.000 1.236 182 Q HN 0.751 nan 8.270 nan 0.000 0.444 183 Y N 6.975 127.152 120.300 -0.204 0.000 2.349 183 Y HA 0.269 4.819 4.550 0.000 0.000 0.324 183 Y C 0.083 176.038 175.900 0.091 0.000 1.005 183 Y CA -0.356 57.708 58.100 -0.061 0.000 1.240 183 Y CB 0.394 38.990 38.460 0.226 0.000 1.117 183 Y HN 0.964 nan 8.280 nan 0.000 0.463 184 M N 1.123 120.430 119.600 -0.488 0.000 7.319 184 M HA -0.404 4.077 4.480 0.000 0.000 0.305 184 M C 0.107 176.412 176.300 0.009 0.000 0.480 184 M CA 2.131 57.266 55.300 -0.275 0.000 1.311 184 M CB -0.933 31.511 32.600 -0.260 0.000 0.421 184 M HN 0.539 nan 8.290 nan 0.000 0.673 185 D N 1.490 121.932 120.400 0.070 0.000 2.324 185 D HA 0.172 4.812 4.640 0.000 0.000 0.235 185 D C -0.381 175.864 176.300 -0.091 0.000 1.095 185 D CA 0.696 54.699 54.000 0.004 0.000 0.871 185 D CB -0.198 40.597 40.800 -0.008 0.000 0.906 185 D HN 0.292 nan 8.370 nan 0.000 0.522 186 D N 0.043 120.431 120.400 -0.019 0.000 2.419 186 D HA 0.384 5.024 4.640 0.000 0.000 0.234 186 D C -0.671 175.547 176.300 -0.137 0.000 1.014 186 D CA -0.658 53.274 54.000 -0.112 0.000 0.919 186 D CB 2.245 42.982 40.800 -0.105 0.000 1.366 186 D HN -0.173 nan 8.370 nan 0.000 0.490 187 L N 1.650 122.719 121.223 -0.257 0.000 2.343 187 L HA 0.312 4.652 4.340 0.000 0.000 0.278 187 L C -1.497 175.223 176.870 -0.251 0.000 0.996 187 L CA -0.596 54.139 54.840 -0.174 0.000 0.831 187 L CB 0.834 42.793 42.059 -0.166 0.000 1.232 187 L HN 0.257 nan 8.230 nan 0.000 0.413 188 Y N 4.254 124.608 120.300 0.091 0.000 2.425 188 Y HA 0.467 5.017 4.550 0.000 0.000 0.347 188 Y C 0.057 176.009 175.900 0.087 0.000 0.976 188 Y CA -0.390 57.786 58.100 0.127 0.000 1.190 188 Y CB 1.123 39.725 38.460 0.236 0.000 1.136 188 Y HN 0.224 nan 8.280 nan 0.000 0.517 189 V N 3.589 123.573 119.914 0.116 0.000 2.384 189 V HA 0.740 4.860 4.120 0.000 0.000 0.287 189 V C 0.315 176.517 176.094 0.180 0.000 1.020 189 V CA -0.727 61.630 62.300 0.096 0.000 0.850 189 V CB 1.365 33.183 31.823 -0.007 0.000 0.987 189 V HN 0.880 nan 8.190 nan 0.000 0.436 190 G N 2.910 111.811 108.800 0.168 0.000 2.566 190 G HA2 0.714 4.674 3.960 0.000 0.000 0.311 190 G HA3 0.714 4.674 3.960 0.000 0.000 0.311 190 G C -0.574 174.434 174.900 0.179 0.000 1.322 190 G CA -0.270 44.935 45.100 0.175 0.000 0.969 190 G HN 0.881 nan 8.290 nan 0.000 0.490 191 S N 0.164 116.001 115.700 0.228 0.000 2.667 191 S HA 0.591 5.061 4.470 0.000 0.000 0.292 191 S C -0.713 173.942 174.600 0.092 0.000 1.126 191 S CA -0.787 57.533 58.200 0.199 0.000 0.881 191 S CB 2.600 66.011 63.200 0.352 0.000 1.132 191 S HN 0.268 nan 8.310 nan 0.000 0.492 192 D N 0.582 121.027 120.400 0.074 0.000 2.395 192 D HA 0.324 4.964 4.640 0.000 0.000 0.213 192 D C 0.339 176.666 176.300 0.046 0.000 1.110 192 D CA -0.015 54.004 54.000 0.033 0.000 0.835 192 D CB 0.002 40.812 40.800 0.017 0.000 0.965 192 D HN 0.478 nan 8.370 nan 0.000 0.505 193 L N 0.792 122.070 121.223 0.091 0.000 2.473 193 L HA 0.093 4.433 4.340 0.000 0.000 0.268 193 L C 1.260 178.179 176.870 0.081 0.000 1.215 193 L CA -0.293 54.602 54.840 0.091 0.000 0.823 193 L CB 0.394 42.532 42.059 0.131 0.000 1.099 193 L HN -0.040 nan 8.230 nan 0.000 0.483 194 E N 1.148 121.387 120.200 0.064 0.000 2.459 194 E HA -0.103 4.247 4.350 0.000 0.000 0.264 194 E C 0.921 177.575 176.600 0.090 0.000 1.055 194 E CA 0.138 56.569 56.400 0.051 0.000 0.957 194 E CB 0.811 30.535 29.700 0.041 0.000 0.952 194 E HN 0.601 nan 8.360 nan 0.000 0.448 195 I N 3.483 124.096 120.570 0.073 0.000 2.091 195 I HA -0.279 3.891 4.170 0.000 0.000 0.239 195 I C 2.037 178.260 176.117 0.176 0.000 1.061 195 I CA 2.100 63.475 61.300 0.124 0.000 1.317 195 I CB -0.568 37.486 38.000 0.090 0.000 1.031 195 I HN 0.791 nan 8.210 nan 0.000 0.401 196 G N -0.626 108.249 108.800 0.124 0.000 2.503 196 G HA2 -0.313 3.648 3.960 0.000 0.000 0.221 196 G HA3 -0.313 3.648 3.960 0.000 0.000 0.221 196 G C 1.517 176.485 174.900 0.113 0.000 1.131 196 G CA 0.834 46.004 45.100 0.117 0.000 0.756 196 G HN 0.519 nan 8.290 nan 0.000 0.572 197 Q N -1.123 118.741 119.800 0.108 0.000 2.245 197 Q HA -0.024 4.316 4.340 0.000 0.000 0.201 197 Q C 2.159 178.231 176.000 0.120 0.000 0.955 197 Q CA 1.002 56.859 55.803 0.091 0.000 0.870 197 Q CB -0.083 28.698 28.738 0.071 0.000 0.945 197 Q HN 0.775 nan 8.270 nan 0.000 0.461 198 H N 0.863 119.977 119.070 0.072 0.000 2.261 198 H HA -0.053 4.503 4.556 0.000 0.000 0.301 198 H C 1.902 177.291 175.328 0.103 0.000 1.067 198 H CA 1.706 57.807 56.048 0.087 0.000 1.297 198 H CB 0.204 30.022 29.762 0.092 0.000 1.377 198 H HN -0.095 nan 8.280 nan 0.000 0.492 199 R N -0.404 120.227 120.500 0.219 0.000 2.174 199 R HA -0.145 4.195 4.340 0.000 0.000 0.253 199 R C 2.425 178.764 176.300 0.065 0.000 1.165 199 R CA 1.987 58.184 56.100 0.163 0.000 0.984 199 R CB -0.734 29.699 30.300 0.222 0.000 0.873 199 R HN 0.405 nan 8.270 nan 0.000 0.456 200 T N -0.216 114.370 114.554 0.054 0.000 2.735 200 T HA -0.063 4.287 4.350 0.000 0.000 0.256 200 T C 1.601 176.317 174.700 0.027 0.000 1.042 200 T CA 1.089 63.210 62.100 0.035 0.000 1.147 200 T CB -0.122 68.767 68.868 0.034 0.000 0.865 200 T HN 0.024 nan 8.240 nan 0.000 0.421 201 K N 0.923 121.332 120.400 0.016 0.000 2.173 201 K HA -0.060 4.260 4.320 0.000 0.000 0.207 201 K C 1.895 178.561 176.600 0.109 0.000 1.046 201 K CA 0.878 57.206 56.287 0.067 0.000 0.929 201 K CB -0.490 32.043 32.500 0.054 0.000 0.720 201 K HN 0.224 nan 8.250 nan 0.000 0.453 202 I N 0.464 121.008 120.570 -0.043 0.000 2.133 202 I HA -0.198 3.972 4.170 0.000 0.000 0.238 202 I C 2.046 178.172 176.117 0.014 0.000 1.074 202 I CA 1.358 62.622 61.300 -0.060 0.000 1.342 202 I CB -1.099 36.841 38.000 -0.100 0.000 1.053 202 I HN 0.198 nan 8.210 nan 0.000 0.404 203 E N 1.031 121.251 120.200 0.032 0.000 2.171 203 E HA -0.229 4.122 4.350 0.000 0.000 0.197 203 E C 2.109 178.757 176.600 0.081 0.000 0.997 203 E CA 1.319 57.744 56.400 0.042 0.000 0.810 203 E CB -0.066 29.651 29.700 0.029 0.000 0.738 203 E HN 0.445 nan 8.360 nan 0.000 0.467 204 E N -0.655 119.623 120.200 0.130 0.000 2.106 204 E HA -0.174 4.176 4.350 0.000 0.000 0.192 204 E C 1.934 178.756 176.600 0.371 0.000 0.984 204 E CA 0.784 57.312 56.400 0.215 0.000 0.806 204 E CB -0.095 29.721 29.700 0.193 0.000 0.750 204 E HN 0.190 nan 8.360 nan 0.000 0.458 205 L N 1.350 122.766 121.223 0.322 0.000 2.072 205 L HA -0.105 4.235 4.340 0.000 0.000 0.205 205 L C 2.108 178.972 176.870 -0.010 0.000 1.079 205 L CA 1.547 56.346 54.840 -0.068 0.000 0.752 205 L CB -0.226 41.473 42.059 -0.599 0.000 0.906 205 L HN -0.078 nan 8.230 nan 0.000 0.436 206 R N -0.662 119.837 120.500 -0.001 0.000 2.117 206 R HA -0.180 4.160 4.340 0.000 0.000 0.243 206 R C 2.128 178.453 176.300 0.041 0.000 1.143 206 R CA 1.328 57.425 56.100 -0.005 0.000 0.968 206 R CB -0.405 29.895 30.300 -0.000 0.000 0.863 206 R HN 0.518 nan 8.270 nan 0.000 0.444 207 Q N -0.381 119.477 119.800 0.098 0.000 1.990 207 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 207 Q C 2.042 178.143 176.000 0.168 0.000 0.980 207 Q CA 1.622 57.497 55.803 0.120 0.000 0.832 207 Q CB -0.807 28.012 28.738 0.135 0.000 0.897 207 Q HN 0.492 nan 8.270 nan 0.000 0.427 208 H N 0.717 119.876 119.070 0.147 0.000 2.390 208 H HA -0.074 4.482 4.556 0.000 0.000 0.298 208 H C 1.954 177.385 175.328 0.171 0.000 1.106 208 H CA 1.599 57.765 56.048 0.198 0.000 1.297 208 H CB -0.229 29.698 29.762 0.274 0.000 1.375 208 H HN 0.106 nan 8.280 nan 0.000 0.509 209 L N -0.849 120.366 121.223 -0.014 0.000 2.056 209 L HA -0.136 4.204 4.340 0.000 0.000 0.207 209 L C 2.385 179.258 176.870 0.005 0.000 1.078 209 L CA 0.738 55.520 54.840 -0.097 0.000 0.749 209 L CB -0.431 41.574 42.059 -0.089 0.000 0.901 209 L HN 0.299 nan 8.230 nan 0.000 0.433 210 L N 0.361 121.603 121.223 0.032 0.000 2.017 210 L HA -0.148 4.192 4.340 0.000 0.000 0.208 210 L C 1.998 178.914 176.870 0.076 0.000 1.073 210 L CA 1.628 56.497 54.840 0.048 0.000 0.745 210 L CB -0.545 41.537 42.059 0.039 0.000 0.894 210 L HN 0.105 nan 8.230 nan 0.000 0.432 211 R N -1.374 119.178 120.500 0.086 0.000 3.457 211 R HA -0.149 4.191 4.340 0.000 0.000 0.218 211 R C 0.281 176.658 176.300 0.128 0.000 1.833 211 R CA 0.273 56.421 56.100 0.080 0.000 1.554 211 R CB -0.603 29.760 30.300 0.105 0.000 1.143 211 R HN 0.485 nan 8.270 nan 0.000 0.557 212 W N -1.381 119.863 121.300 -0.092 0.000 0.715 212 W HA 0.118 4.778 4.660 0.000 0.000 0.144 212 W C 0.466 176.960 176.519 -0.042 0.000 0.632 212 W CA 0.621 57.911 57.345 -0.091 0.000 0.476 212 W CB 0.390 29.738 29.460 -0.188 0.000 0.722 212 W HN 0.308 nan 8.180 nan 0.000 0.376 213 G N 1.408 110.325 108.800 0.194 0.000 2.493 213 G HA2 -0.261 3.699 3.960 0.000 0.000 0.206 213 G HA3 -0.261 3.699 3.960 0.000 0.000 0.206 213 G C -0.302 174.651 174.900 0.089 0.000 1.109 213 G CA -0.070 45.114 45.100 0.141 0.000 0.689 213 G HN -0.029 nan 8.290 nan 0.000 0.516 214 L N 3.840 125.108 121.223 0.075 0.000 2.638 214 L HA 0.417 4.757 4.340 0.000 0.000 0.273 214 L C 1.316 178.166 176.870 -0.033 0.000 1.147 214 L CA 1.078 55.908 54.840 -0.016 0.000 0.941 214 L CB 0.064 42.085 42.059 -0.064 0.000 1.251 214 L HN 0.517 nan 8.230 nan 0.000 0.479 215 T N -0.340 114.188 114.554 -0.043 0.000 2.922 215 T HA 0.766 5.116 4.350 0.000 0.000 0.285 215 T C 0.222 174.875 174.700 -0.079 0.000 1.005 215 T CA -0.789 61.287 62.100 -0.039 0.000 1.061 215 T CB 1.493 70.351 68.868 -0.016 0.000 1.007 215 T HN 0.602 nan 8.240 nan 0.000 0.502 216 T N -0.785 113.726 114.554 -0.071 0.000 2.916 216 T HA 0.591 4.941 4.350 0.000 0.000 0.298 216 T C -3.127 171.532 174.700 -0.067 0.000 1.031 216 T CA -1.891 60.153 62.100 -0.094 0.000 0.993 216 T CB 0.776 69.581 68.868 -0.106 0.000 1.045 216 T HN 0.420 nan 8.240 nan 0.000 0.454 217 P HA 0.097 nan 4.420 nan 0.000 0.264 217 P C -0.598 176.681 177.300 -0.034 0.000 1.173 217 P CA 0.103 63.169 63.100 -0.057 0.000 0.761 217 P CB 0.271 31.921 31.700 -0.084 0.000 0.794 218 D N 3.074 123.468 120.400 -0.011 0.000 2.365 218 D HA 0.096 4.736 4.640 0.000 0.000 0.237 218 D C 0.160 176.488 176.300 0.047 0.000 1.190 218 D CA 0.035 54.048 54.000 0.022 0.000 0.867 218 D CB 0.455 41.266 40.800 0.019 0.000 1.050 218 D HN 0.200 nan 8.370 nan 0.000 0.491 219 K N 1.964 122.424 120.400 0.100 0.000 2.249 219 K HA 0.126 4.446 4.320 0.000 0.000 0.280 219 K C 0.641 177.401 176.600 0.266 0.000 1.033 219 K CA -0.460 55.910 56.287 0.137 0.000 0.946 219 K CB 1.726 34.298 32.500 0.120 0.000 1.005 219 K HN 0.194 nan 8.250 nan 0.000 0.469 220 K N 2.037 122.560 120.400 0.205 0.000 2.219 220 K HA 0.036 4.356 4.320 0.000 0.000 0.258 220 K C -0.856 175.799 176.600 0.090 0.000 1.008 220 K CA -0.110 56.293 56.287 0.194 0.000 0.928 220 K CB 0.428 33.006 32.500 0.130 0.000 0.983 220 K HN 0.581 nan 8.250 nan 0.000 0.484 221 H N 1.683 120.635 119.070 -0.196 0.000 2.538 221 H HA 0.129 4.685 4.556 0.000 0.000 0.239 221 H C -0.946 174.237 175.328 -0.241 0.000 1.401 221 H CA -0.644 54.975 56.048 -0.714 0.000 1.499 221 H CB 0.904 29.906 29.762 -1.267 0.000 1.624 221 H HN 0.497 nan 8.280 nan 0.000 0.524 222 Q N 1.116 121.082 119.800 0.275 0.000 2.421 222 Q HA 0.130 4.470 4.340 0.000 0.000 0.255 222 Q C 0.530 176.825 176.000 0.492 0.000 1.013 222 Q CA 0.161 56.140 55.803 0.292 0.000 0.895 222 Q CB 0.950 29.817 28.738 0.216 0.000 1.271 222 Q HN 0.252 nan 8.270 nan 0.000 0.460 223 K N 1.075 121.686 120.400 0.352 0.000 2.379 223 K HA 0.160 4.480 4.320 0.000 0.000 0.194 223 K C -0.359 176.550 176.600 0.516 0.000 1.031 223 K CA 0.471 57.007 56.287 0.416 0.000 1.037 223 K CB 0.498 33.125 32.500 0.211 0.000 0.824 223 K HN 0.587 nan 8.250 nan 0.000 0.516 224 E N 0.845 121.215 120.200 0.284 0.000 2.248 224 E HA 0.260 4.610 4.350 0.000 0.000 0.272 224 E C -2.491 173.954 176.600 -0.257 0.000 1.008 224 E CA -2.301 54.153 56.400 0.089 0.000 0.856 224 E CB 0.992 30.715 29.700 0.038 0.000 1.120 224 E HN -0.104 nan 8.360 nan 0.000 0.397 225 P HA 0.227 nan 4.420 nan 0.000 0.281 225 P C -2.466 174.588 177.300 -0.408 0.000 1.249 225 P CA -1.367 61.192 63.100 -0.902 0.000 0.810 225 P CB -0.284 31.000 31.700 -0.692 0.000 1.008 226 P HA 0.262 nan 4.420 nan 0.000 0.276 226 P C -0.801 176.210 177.300 -0.481 0.000 1.230 226 P CA -0.239 62.596 63.100 -0.441 0.000 0.776 226 P CB 0.094 31.674 31.700 -0.200 0.000 0.888 227 F N 1.908 121.774 119.950 -0.139 0.000 2.662 227 F HA 0.107 4.634 4.527 0.000 0.000 0.365 227 F C 1.629 177.146 175.800 -0.471 0.000 1.222 227 F CA -0.230 57.577 58.000 -0.321 0.000 1.315 227 F CB -0.779 37.932 39.000 -0.483 0.000 1.711 227 F HN 0.203 nan 8.300 nan 0.000 0.651 228 L N 1.350 122.491 121.223 -0.138 0.000 2.043 228 L HA -0.265 4.075 4.340 0.000 0.000 0.212 228 L C 2.577 179.360 176.870 -0.145 0.000 1.075 228 L CA 1.314 56.109 54.840 -0.076 0.000 0.752 228 L CB -0.684 41.400 42.059 0.042 0.000 0.891 228 L HN 0.704 nan 8.230 nan 0.000 0.432 229 W N -0.782 120.340 121.300 -0.296 0.000 2.436 229 W HA -0.199 4.461 4.660 0.000 0.000 0.261 229 W C 1.718 177.769 176.519 -0.780 0.000 1.222 229 W CA 0.517 57.218 57.345 -1.073 0.000 1.191 229 W CB -0.941 27.850 29.460 -1.114 0.000 1.132 229 W HN 0.229 nan 8.180 nan 0.000 0.596 230 M N 1.269 120.433 119.600 -0.727 0.000 2.557 230 M HA 0.044 4.524 4.480 0.000 0.000 0.259 230 M C 2.209 178.430 176.300 -0.132 0.000 1.086 230 M CA 1.478 56.464 55.300 -0.523 0.000 1.096 230 M CB -1.263 31.012 32.600 -0.542 0.000 1.424 230 M HN 0.198 nan 8.290 nan 0.000 0.488 231 G N -1.521 107.257 108.800 -0.036 0.000 2.603 231 G HA2 -0.133 3.828 3.960 0.000 0.000 0.214 231 G HA3 -0.133 3.828 3.960 0.000 0.000 0.214 231 G C 1.077 176.122 174.900 0.242 0.000 1.140 231 G CA -0.086 45.086 45.100 0.121 0.000 0.800 231 G HN 0.214 nan 8.290 nan 0.000 0.533 232 Y N 2.289 122.621 120.300 0.054 0.000 2.073 232 Y HA -0.192 4.358 4.550 0.000 0.000 0.270 232 Y C 1.656 177.565 175.900 0.015 0.000 1.226 232 Y CA 0.571 58.700 58.100 0.049 0.000 1.117 232 Y CB -0.861 37.651 38.460 0.087 0.000 0.939 232 Y HN 0.291 nan 8.280 nan 0.000 0.504 233 E N 1.029 121.330 120.200 0.170 0.000 2.383 233 E HA 0.211 4.561 4.350 0.000 0.000 0.264 233 E C -0.578 175.803 176.600 -0.365 0.000 1.050 233 E CA -0.435 55.918 56.400 -0.079 0.000 0.896 233 E CB 1.088 30.717 29.700 -0.119 0.000 0.982 233 E HN 0.034 nan 8.360 nan 0.000 0.424 234 L N 2.029 123.006 121.223 -0.409 0.000 2.322 234 L HA 0.248 4.588 4.340 0.000 0.000 0.279 234 L C -0.300 176.121 176.870 -0.748 0.000 1.036 234 L CA -0.499 54.102 54.840 -0.399 0.000 0.807 234 L CB 0.864 42.843 42.059 -0.132 0.000 1.226 234 L HN 0.510 nan 8.230 nan 0.000 0.433 235 H N 2.891 121.795 119.070 -0.275 0.000 2.541 235 H HA 0.280 4.836 4.556 0.000 0.000 0.246 235 H C -1.923 173.006 175.328 -0.665 0.000 1.341 235 H CA -1.525 54.311 56.048 -0.354 0.000 1.469 235 H CB 0.458 30.110 29.762 -0.183 0.000 1.472 235 H HN 0.419 nan 8.280 nan 0.000 0.503 236 P HA -0.165 nan 4.420 nan 0.000 0.260 236 P C 0.104 177.148 177.300 -0.425 0.000 1.264 236 P CA 1.157 63.533 63.100 -1.207 0.000 0.748 236 P CB 0.244 31.442 31.700 -0.837 0.000 1.025 237 D N -1.687 118.573 120.400 -0.234 0.000 2.626 237 D HA -0.015 4.625 4.640 0.000 0.000 0.274 237 D C 1.456 177.800 176.300 0.074 0.000 1.045 237 D CA 0.237 54.216 54.000 -0.034 0.000 0.925 237 D CB -0.294 40.480 40.800 -0.043 0.000 1.260 237 D HN 0.036 nan 8.370 nan 0.000 0.490 238 K N 0.593 121.045 120.400 0.087 0.000 2.611 238 K HA -0.053 4.268 4.320 0.000 0.000 0.193 238 K C -0.546 176.273 176.600 0.365 0.000 1.026 238 K CA -0.068 56.325 56.287 0.176 0.000 1.063 238 K CB -0.266 32.331 32.500 0.162 0.000 0.839 238 K HN 0.056 nan 8.250 nan 0.000 0.505 239 W N 2.197 123.528 121.300 0.053 0.000 2.318 239 W HA 0.152 4.812 4.660 0.000 0.000 0.362 239 W C 0.082 176.629 176.519 0.047 0.000 0.978 239 W CA -0.737 56.641 57.345 0.056 0.000 1.509 239 W CB -0.108 29.367 29.460 0.026 0.000 1.437 239 W HN -0.075 nan 8.180 nan 0.000 0.361 240 T N -0.989 113.695 114.554 0.216 0.000 2.932 240 T HA 0.712 5.062 4.350 0.000 0.000 0.289 240 T C 0.020 174.769 174.700 0.082 0.000 1.039 240 T CA -0.943 61.238 62.100 0.134 0.000 1.024 240 T CB 1.621 70.554 68.868 0.109 0.000 1.090 240 T HN 0.081 nan 8.240 nan 0.000 0.496 241 V N -0.251 119.706 119.914 0.072 0.000 2.834 241 V HA 0.579 4.699 4.120 0.000 0.000 0.301 241 V C -0.005 176.113 176.094 0.041 0.000 1.066 241 V CA -0.877 61.450 62.300 0.045 0.000 1.052 241 V CB 0.843 32.711 31.823 0.077 0.000 1.021 241 V HN 0.983 nan 8.190 nan 0.000 0.480 242 Q N 3.453 123.265 119.800 0.020 0.000 2.571 242 Q HA 0.521 4.861 4.340 0.000 0.000 0.243 242 Q C -2.643 173.447 176.000 0.149 0.000 1.055 242 Q CA -1.550 54.287 55.803 0.056 0.000 0.815 242 Q CB 1.143 29.885 28.738 0.007 0.000 1.151 242 Q HN 0.740 nan 8.270 nan 0.000 0.519 243 P HA 0.148 nan 4.420 nan 0.000 0.274 243 P C -0.469 176.939 177.300 0.180 0.000 1.260 243 P CA -0.374 62.849 63.100 0.206 0.000 0.793 243 P CB 0.497 32.281 31.700 0.140 0.000 1.048 244 I N -2.191 118.464 120.570 0.141 0.000 2.499 244 I HA 0.603 4.773 4.170 0.000 0.000 0.296 244 I C -0.441 175.655 176.117 -0.035 0.000 0.992 244 I CA -0.913 60.388 61.300 0.002 0.000 1.297 244 I CB 1.457 39.361 38.000 -0.160 0.000 1.410 244 I HN 0.009 nan 8.210 nan 0.000 0.507 245 V N 7.043 126.925 119.914 -0.052 0.000 2.638 245 V HA 0.469 4.589 4.120 0.000 0.000 0.306 245 V C -0.355 175.710 176.094 -0.048 0.000 1.052 245 V CA -0.691 61.578 62.300 -0.052 0.000 0.885 245 V CB 2.004 33.800 31.823 -0.044 0.000 0.999 245 V HN 0.712 nan 8.190 nan 0.000 0.424 246 L N 8.524 129.731 121.223 -0.028 0.000 2.319 246 L HA 0.433 4.773 4.340 0.000 0.000 0.280 246 L C -1.785 175.124 176.870 0.064 0.000 1.099 246 L CA -1.453 53.401 54.840 0.023 0.000 0.828 246 L CB 0.596 42.671 42.059 0.026 0.000 1.150 246 L HN 0.509 nan 8.230 nan 0.000 0.442 247 P HA -0.001 nan 4.420 nan 0.000 0.278 247 P C -0.877 176.491 177.300 0.112 0.000 1.268 247 P CA -0.065 63.052 63.100 0.029 0.000 0.813 247 P CB 0.378 32.036 31.700 -0.070 0.000 1.180 248 E N -0.624 119.557 120.200 -0.033 0.000 2.738 248 E HA 0.164 4.514 4.350 0.000 0.000 0.347 248 E C -0.808 175.679 176.600 -0.189 0.000 1.077 248 E CA -0.557 55.863 56.400 0.033 0.000 0.755 248 E CB 0.828 30.556 29.700 0.046 0.000 1.576 248 E HN 0.217 nan 8.360 nan 0.000 0.379 249 K N 1.368 121.438 120.400 -0.550 0.000 2.098 249 K HA 0.145 4.465 4.320 0.000 0.000 0.257 249 K C 0.473 176.872 176.600 -0.336 0.000 0.999 249 K CA -0.049 55.808 56.287 -0.717 0.000 0.924 249 K CB 1.195 32.789 32.500 -1.509 0.000 1.028 249 K HN 0.397 nan 8.250 nan 0.000 0.466 250 D N -0.202 120.065 120.400 -0.223 0.000 2.075 250 D HA -0.144 4.496 4.640 0.000 0.000 0.196 250 D C 0.449 176.758 176.300 0.015 0.000 0.985 250 D CA 0.878 54.840 54.000 -0.063 0.000 0.834 250 D CB -0.038 40.721 40.800 -0.067 0.000 0.987 250 D HN 0.400 nan 8.370 nan 0.000 0.452 251 S N -1.350 114.327 115.700 -0.038 0.000 2.500 251 S HA 0.507 4.978 4.470 0.000 0.000 0.301 251 S C -1.521 173.096 174.600 0.029 0.000 1.092 251 S CA -1.083 57.169 58.200 0.086 0.000 1.030 251 S CB 0.953 64.182 63.200 0.048 0.000 1.031 251 S HN 0.274 nan 8.310 nan 0.000 0.483 252 W N 3.012 124.304 121.300 -0.012 0.000 2.288 252 W HA 0.419 5.079 4.660 0.000 0.000 0.325 252 W C 1.202 177.715 176.519 -0.010 0.000 1.019 252 W CA -0.564 56.774 57.345 -0.013 0.000 1.403 252 W CB 0.556 30.008 29.460 -0.014 0.000 1.226 252 W HN 0.927 nan 8.180 nan 0.000 0.391 253 T N -1.660 112.981 114.554 0.144 0.000 2.640 253 T HA 0.025 4.375 4.350 0.000 0.000 0.316 253 T C 1.189 175.960 174.700 0.118 0.000 1.036 253 T CA -0.346 61.812 62.100 0.097 0.000 1.009 253 T CB 0.609 69.502 68.868 0.043 0.000 1.017 253 T HN 0.150 nan 8.240 nan 0.000 0.530 254 V N 1.624 121.584 119.914 0.076 0.000 2.237 254 V HA -0.175 3.945 4.120 0.000 0.000 0.245 254 V C 2.913 179.052 176.094 0.075 0.000 1.046 254 V CA 2.472 64.812 62.300 0.067 0.000 1.007 254 V CB -1.501 30.348 31.823 0.042 0.000 0.638 254 V HN 0.979 nan 8.190 nan 0.000 0.445 255 N N 0.626 119.361 118.700 0.058 0.000 2.064 255 N HA -0.252 4.488 4.740 0.000 0.000 0.200 255 N C 1.455 177.012 175.510 0.078 0.000 1.028 255 N CA 2.368 55.449 53.050 0.052 0.000 0.880 255 N CB -0.402 38.103 38.487 0.030 0.000 1.062 255 N HN 0.534 nan 8.380 nan 0.000 0.454 256 D N 0.020 120.480 120.400 0.099 0.000 2.104 256 D HA -0.142 4.498 4.640 0.000 0.000 0.194 256 D C 2.025 178.493 176.300 0.280 0.000 0.994 256 D CA 0.977 55.074 54.000 0.162 0.000 0.830 256 D CB -0.412 40.474 40.800 0.144 0.000 0.959 256 D HN 0.384 nan 8.370 nan 0.000 0.452 257 I N 1.057 121.786 120.570 0.265 0.000 2.208 257 I HA -0.237 3.933 4.170 0.000 0.000 0.245 257 I C 2.314 178.491 176.117 0.100 0.000 1.097 257 I CA 1.128 62.530 61.300 0.169 0.000 1.363 257 I CB -1.151 36.898 38.000 0.081 0.000 1.051 257 I HN 0.125 nan 8.210 nan 0.000 0.413 258 Q N 1.367 121.218 119.800 0.086 0.000 1.948 258 Q HA -0.213 4.127 4.340 0.000 0.000 0.205 258 Q C 2.309 178.349 176.000 0.068 0.000 0.992 258 Q CA 1.678 57.517 55.803 0.060 0.000 0.849 258 Q CB -0.231 28.538 28.738 0.051 0.000 0.918 258 Q HN 0.514 nan 8.270 nan 0.000 0.421 259 K N 0.582 121.029 120.400 0.078 0.000 2.059 259 K HA -0.213 4.107 4.320 0.000 0.000 0.212 259 K C 2.103 178.754 176.600 0.085 0.000 1.050 259 K CA 1.332 57.664 56.287 0.075 0.000 0.927 259 K CB -0.447 32.093 32.500 0.066 0.000 0.714 259 K HN 0.094 nan 8.250 nan 0.000 0.447 260 L N 1.089 122.389 121.223 0.127 0.000 2.261 260 L HA -0.151 4.189 4.340 0.000 0.000 0.216 260 L C 1.833 178.734 176.870 0.052 0.000 1.114 260 L CA 1.246 56.158 54.840 0.120 0.000 0.777 260 L CB 0.053 42.225 42.059 0.189 0.000 0.910 260 L HN -0.059 nan 8.230 nan 0.000 0.440 261 V N -0.962 118.979 119.914 0.044 0.000 2.500 261 V HA 0.023 4.143 4.120 0.000 0.000 0.243 261 V C 2.542 178.659 176.094 0.038 0.000 1.039 261 V CA 1.265 63.578 62.300 0.022 0.000 1.053 261 V CB -1.208 30.622 31.823 0.011 0.000 0.695 261 V HN 0.526 nan 8.190 nan 0.000 0.463 262 G N 0.313 109.149 108.800 0.060 0.000 2.459 262 G HA2 -0.344 3.616 3.960 0.000 0.000 0.217 262 G HA3 -0.344 3.616 3.960 0.000 0.000 0.217 262 G C 1.601 176.584 174.900 0.138 0.000 1.183 262 G CA 1.401 46.558 45.100 0.095 0.000 0.776 262 G HN 0.486 nan 8.290 nan 0.000 0.552 263 K N 0.002 120.461 120.400 0.100 0.000 1.991 263 K HA 0.031 4.351 4.320 0.000 0.000 0.212 263 K C 2.563 179.201 176.600 0.063 0.000 1.049 263 K CA 1.152 57.476 56.287 0.062 0.000 0.932 263 K CB -0.436 32.050 32.500 -0.024 0.000 0.717 263 K HN 0.284 nan 8.250 nan 0.000 0.441 264 L N 1.326 122.567 121.223 0.029 0.000 2.189 264 L HA -0.256 4.084 4.340 0.000 0.000 0.214 264 L C 2.331 179.219 176.870 0.031 0.000 1.097 264 L CA 1.357 56.203 54.840 0.011 0.000 0.764 264 L CB -0.517 41.534 42.059 -0.013 0.000 0.900 264 L HN 0.436 nan 8.230 nan 0.000 0.436 265 N N -0.635 118.094 118.700 0.048 0.000 2.109 265 N HA -0.243 4.497 4.740 0.000 0.000 0.188 265 N C 1.720 177.253 175.510 0.039 0.000 1.034 265 N CA 1.163 54.227 53.050 0.023 0.000 0.846 265 N CB -0.314 38.180 38.487 0.012 0.000 1.010 265 N HN 0.321 nan 8.380 nan 0.000 0.425 266 W N 1.916 123.155 121.300 -0.103 0.000 2.298 266 W HA -0.238 4.422 4.660 0.000 0.000 0.328 266 W C 2.123 178.541 176.519 -0.168 0.000 1.259 266 W CA 2.688 59.952 57.345 -0.135 0.000 1.251 266 W CB -1.265 28.132 29.460 -0.106 0.000 1.161 266 W HN 0.232 nan 8.180 nan 0.000 0.466 267 A N 0.722 123.695 122.820 0.254 0.000 1.997 267 A HA -0.315 4.005 4.320 0.000 0.000 0.221 267 A C 2.153 179.805 177.584 0.114 0.000 1.172 267 A CA 3.390 55.522 52.037 0.159 0.000 0.645 267 A CB -1.421 17.644 19.000 0.107 0.000 0.813 267 A HN 0.498 nan 8.150 nan 0.000 0.454 268 S N -0.391 115.332 115.700 0.040 0.000 2.440 268 S HA -0.281 4.189 4.470 0.000 0.000 0.240 268 S C 1.731 176.290 174.600 -0.068 0.000 1.014 268 S CA 1.568 59.766 58.200 -0.003 0.000 0.980 268 S CB -0.555 62.621 63.200 -0.039 0.000 0.775 268 S HN 0.767 nan 8.310 nan 0.000 0.499 269 Q N 0.249 119.940 119.800 -0.182 0.000 2.269 269 Q HA 0.228 4.568 4.340 0.000 0.000 0.201 269 Q C 2.004 177.889 176.000 -0.192 0.000 0.946 269 Q CA 1.085 56.684 55.803 -0.340 0.000 0.877 269 Q CB -0.223 27.987 28.738 -0.880 0.000 0.963 269 Q HN 0.604 nan 8.270 nan 0.000 0.472 270 I N -0.708 119.811 120.570 -0.085 0.000 2.272 270 I HA -0.115 4.055 4.170 0.000 0.000 0.235 270 I C 0.311 176.328 176.117 -0.167 0.000 1.071 270 I CA 0.423 61.676 61.300 -0.079 0.000 1.374 270 I CB 0.013 37.951 38.000 -0.104 0.000 1.121 270 I HN 0.033 nan 8.210 nan 0.000 0.420 271 Y N 1.442 121.748 120.300 0.010 0.000 2.304 271 Y HA 0.133 4.683 4.550 0.000 0.000 0.327 271 Y C -1.495 174.399 175.900 -0.009 0.000 1.209 271 Y CA -2.103 55.993 58.100 -0.006 0.000 1.299 271 Y CB -0.444 38.005 38.460 -0.019 0.000 1.249 271 Y HN -0.003 nan 8.280 nan 0.000 0.519 272 P HA -0.124 nan 4.420 nan 0.000 0.202 272 P C 0.722 178.059 177.300 0.062 0.000 1.171 272 P CA 1.562 64.717 63.100 0.091 0.000 0.925 272 P CB 0.035 31.794 31.700 0.098 0.000 0.760 273 G N 0.231 109.066 108.800 0.059 0.000 3.581 273 G HA2 0.240 4.200 3.960 0.000 0.000 0.255 273 G HA3 0.240 4.200 3.960 0.000 0.000 0.255 273 G C -0.068 174.838 174.900 0.009 0.000 1.121 273 G CA -0.143 44.972 45.100 0.026 0.000 1.739 273 G HN 0.106 nan 8.290 nan 0.000 0.646 274 I N 1.308 121.886 120.570 0.014 0.000 2.322 274 I HA 0.288 4.458 4.170 0.000 0.000 0.292 274 I C -0.026 176.081 176.117 -0.018 0.000 1.060 274 I CA -0.409 60.886 61.300 -0.007 0.000 1.309 274 I CB 1.101 39.106 38.000 0.010 0.000 1.415 274 I HN -0.035 nan 8.210 nan 0.000 0.492 275 K N 5.251 125.634 120.400 -0.029 0.000 2.164 275 K HA 0.492 4.812 4.320 0.000 0.000 0.258 275 K C 0.316 176.891 176.600 -0.041 0.000 0.951 275 K CA -0.417 55.850 56.287 -0.033 0.000 0.844 275 K CB 2.790 35.270 32.500 -0.033 0.000 1.099 275 K HN 0.309 nan 8.250 nan 0.000 0.435 276 V N 3.126 123.016 119.914 -0.040 0.000 3.451 276 V HA -0.037 4.083 4.120 0.000 0.000 0.288 276 V C 1.845 177.912 176.094 -0.045 0.000 1.502 276 V CA 0.028 62.301 62.300 -0.044 0.000 1.026 276 V CB 0.082 31.884 31.823 -0.036 0.000 0.840 276 V HN 0.700 nan 8.190 nan 0.000 0.437 277 R N 0.971 121.447 120.500 -0.040 0.000 2.103 277 R HA -0.289 4.051 4.340 0.000 0.000 0.234 277 R C 2.093 178.367 176.300 -0.043 0.000 1.132 277 R CA 2.181 58.258 56.100 -0.037 0.000 0.925 277 R CB -0.805 29.476 30.300 -0.033 0.000 0.842 277 R HN 0.381 nan 8.270 nan 0.000 0.430 278 Q N 1.067 120.839 119.800 -0.048 0.000 2.118 278 Q HA -0.157 4.183 4.340 0.000 0.000 0.211 278 Q C 2.011 177.971 176.000 -0.068 0.000 0.998 278 Q CA 2.049 57.820 55.803 -0.055 0.000 0.872 278 Q CB -0.270 28.433 28.738 -0.058 0.000 0.925 278 Q HN 0.493 nan 8.270 nan 0.000 0.414 279 L N -0.480 120.695 121.223 -0.079 0.000 2.341 279 L HA 0.031 4.371 4.340 0.000 0.000 0.214 279 L C 2.146 178.968 176.870 -0.079 0.000 1.115 279 L CA 1.277 56.056 54.840 -0.102 0.000 0.820 279 L CB -0.496 41.485 42.059 -0.130 0.000 0.944 279 L HN 0.119 nan 8.230 nan 0.000 0.452 280 S N -0.808 114.858 115.700 -0.055 0.000 2.425 280 S HA -0.054 4.416 4.470 0.000 0.000 0.225 280 S C 2.341 176.921 174.600 -0.033 0.000 1.024 280 S CA 0.769 58.947 58.200 -0.038 0.000 0.951 280 S CB -0.582 62.600 63.200 -0.029 0.000 0.796 280 S HN 0.391 nan 8.310 nan 0.000 0.498 281 K N 2.797 123.175 120.400 -0.037 0.000 2.107 281 K HA -0.060 4.260 4.320 0.000 0.000 0.211 281 K C 2.007 178.589 176.600 -0.029 0.000 1.049 281 K CA 1.948 58.216 56.287 -0.031 0.000 0.927 281 K CB -1.950 30.529 32.500 -0.034 0.000 0.714 281 K HN 0.608 nan 8.250 nan 0.000 0.452 282 L N -0.851 120.349 121.223 -0.038 0.000 2.351 282 L HA -0.011 4.329 4.340 0.000 0.000 0.220 282 L C 1.191 178.052 176.870 -0.016 0.000 1.127 282 L CA 0.678 55.498 54.840 -0.033 0.000 0.786 282 L CB -0.497 41.532 42.059 -0.051 0.000 0.914 282 L HN 0.240 nan 8.230 nan 0.000 0.443 283 L N 0.323 121.537 121.223 -0.014 0.000 2.581 283 L HA 0.244 4.584 4.340 0.000 0.000 0.241 283 L C 1.004 177.871 176.870 -0.006 0.000 1.265 283 L CA -0.245 54.593 54.840 -0.004 0.000 0.954 283 L CB 0.956 43.016 42.059 0.002 0.000 1.269 283 L HN -0.031 nan 8.230 nan 0.000 0.475 284 R N 0.476 120.972 120.500 -0.007 0.000 2.237 284 R HA 0.267 4.607 4.340 0.000 0.000 0.195 284 R C 0.655 176.952 176.300 -0.005 0.000 0.956 284 R CA 0.490 56.585 56.100 -0.008 0.000 1.029 284 R CB 0.697 30.991 30.300 -0.011 0.000 0.972 284 R HN 0.502 nan 8.270 nan 0.000 0.493 285 G N -2.220 106.579 108.800 -0.002 0.000 2.658 285 G HA2 0.170 4.130 3.960 0.000 0.000 0.292 285 G HA3 0.170 4.130 3.960 0.000 0.000 0.292 285 G C -1.016 173.885 174.900 0.002 0.000 1.320 285 G CA -0.482 44.618 45.100 -0.001 0.000 0.933 285 G HN -0.048 nan 8.290 nan 0.000 0.476 286 T N 0.434 114.989 114.554 0.002 0.000 4.657 286 T HA 0.088 4.438 4.350 0.000 0.000 0.215 286 T C 0.597 175.300 174.700 0.006 0.000 0.756 286 T CA 0.445 62.547 62.100 0.004 0.000 1.395 286 T CB -1.472 67.398 68.868 0.004 0.000 1.396 286 T HN 0.356 nan 8.240 nan 0.000 0.898 287 K N 1.712 122.116 120.400 0.008 0.000 2.168 287 K HA 0.599 4.919 4.320 0.000 0.000 0.258 287 K C 0.466 177.073 176.600 0.012 0.000 1.010 287 K CA -0.664 55.629 56.287 0.010 0.000 0.929 287 K CB 0.842 33.349 32.500 0.012 0.000 0.998 287 K HN 0.476 nan 8.250 nan 0.000 0.479 288 A N 2.258 125.086 122.820 0.012 0.000 2.388 288 A HA 0.155 4.475 4.320 0.000 0.000 0.257 288 A C 1.242 178.836 177.584 0.017 0.000 1.095 288 A CA -0.358 51.687 52.037 0.013 0.000 0.791 288 A CB 0.053 19.060 19.000 0.011 0.000 1.029 288 A HN 0.826 nan 8.150 nan 0.000 0.489 289 L N 1.645 122.878 121.223 0.017 0.000 2.013 289 L HA -0.216 4.124 4.340 0.000 0.000 0.212 289 L C 2.819 179.702 176.870 0.023 0.000 1.073 289 L CA 2.190 57.043 54.840 0.021 0.000 0.753 289 L CB -0.656 41.414 42.059 0.018 0.000 0.890 289 L HN 0.975 nan 8.230 nan 0.000 0.432 290 T N -2.878 111.686 114.554 0.017 0.000 3.163 290 T HA -0.134 4.217 4.350 0.000 0.000 0.260 290 T C 0.761 175.472 174.700 0.019 0.000 1.156 290 T CA -0.046 62.063 62.100 0.015 0.000 1.072 290 T CB -0.454 68.419 68.868 0.008 0.000 0.937 290 T HN 0.298 nan 8.240 nan 0.000 0.528 291 E N 1.676 121.890 120.200 0.023 0.000 2.081 291 E HA 0.170 4.520 4.350 0.000 0.000 0.270 291 E C -0.073 176.549 176.600 0.038 0.000 1.180 291 E CA -0.441 55.974 56.400 0.026 0.000 0.926 291 E CB 0.332 30.046 29.700 0.022 0.000 1.035 291 E HN 0.200 nan 8.360 nan 0.000 0.418 292 V N 7.146 127.083 119.914 0.038 0.000 2.021 292 V HA -0.153 3.967 4.120 0.000 0.000 0.239 292 V C 0.571 176.703 176.094 0.064 0.000 1.773 292 V CA 0.282 62.615 62.300 0.054 0.000 1.686 292 V CB -1.523 30.326 31.823 0.042 0.000 1.533 292 V HN 0.638 nan 8.190 nan 0.000 0.481 293 I N 3.343 123.953 120.570 0.067 0.000 2.919 293 I HA 0.030 4.200 4.170 0.000 0.000 0.299 293 I C -1.878 174.275 176.117 0.061 0.000 1.221 293 I CA -1.983 59.348 61.300 0.052 0.000 1.424 293 I CB -0.534 37.491 38.000 0.043 0.000 1.358 293 I HN 0.267 nan 8.210 nan 0.000 0.551 294 P HA 0.246 nan 4.420 nan 0.000 0.282 294 P C 0.035 177.333 177.300 -0.004 0.000 1.262 294 P CA -0.583 62.538 63.100 0.034 0.000 0.773 294 P CB 0.745 32.458 31.700 0.022 0.000 0.879 295 L N 3.315 124.525 121.223 -0.023 0.000 2.513 295 L HA 0.028 4.368 4.340 0.000 0.000 0.272 295 L C 0.703 177.526 176.870 -0.080 0.000 1.187 295 L CA 0.505 55.281 54.840 -0.107 0.000 0.895 295 L CB 0.137 42.079 42.059 -0.195 0.000 1.147 295 L HN 0.432 nan 8.230 nan 0.000 0.483 296 T N 2.831 117.331 114.554 -0.089 0.000 2.802 296 T HA 0.065 4.415 4.350 0.000 0.000 0.305 296 T C 1.253 175.910 174.700 -0.070 0.000 1.053 296 T CA 0.265 62.325 62.100 -0.067 0.000 1.058 296 T CB 1.219 70.047 68.868 -0.067 0.000 0.988 296 T HN 0.811 nan 8.240 nan 0.000 0.539 297 E N 0.268 120.437 120.200 -0.051 0.000 2.385 297 E HA 0.125 4.475 4.350 0.000 0.000 0.194 297 E C 2.104 178.673 176.600 -0.051 0.000 1.013 297 E CA 1.069 57.441 56.400 -0.047 0.000 0.866 297 E CB -1.048 28.632 29.700 -0.032 0.000 0.832 297 E HN 0.827 nan 8.360 nan 0.000 0.500 298 E N 0.373 120.542 120.200 -0.052 0.000 2.076 298 E HA 0.338 4.688 4.350 0.000 0.000 0.190 298 E C 2.437 178.997 176.600 -0.066 0.000 0.979 298 E CA 1.414 57.784 56.400 -0.051 0.000 0.807 298 E CB -0.717 28.956 29.700 -0.044 0.000 0.761 298 E HN 0.745 nan 8.360 nan 0.000 0.454 299 A N 0.877 123.647 122.820 -0.083 0.000 1.826 299 A HA -0.031 4.289 4.320 0.000 0.000 0.214 299 A C 2.249 179.754 177.584 -0.132 0.000 1.212 299 A CA 2.030 53.999 52.037 -0.113 0.000 0.605 299 A CB -0.600 18.317 19.000 -0.138 0.000 0.861 299 A HN 0.466 nan 8.150 nan 0.000 0.447 300 E N -0.053 120.060 120.200 -0.146 0.000 2.197 300 E HA -0.272 4.078 4.350 0.000 0.000 0.205 300 E C 1.693 178.230 176.600 -0.104 0.000 1.029 300 E CA 1.700 58.012 56.400 -0.146 0.000 0.828 300 E CB -0.627 29.006 29.700 -0.111 0.000 0.737 300 E HN 0.541 nan 8.360 nan 0.000 0.464 301 L N 0.432 121.606 121.223 -0.082 0.000 2.051 301 L HA -0.217 4.123 4.340 0.000 0.000 0.214 301 L C 1.763 178.593 176.870 -0.067 0.000 1.076 301 L CA 2.276 57.078 54.840 -0.063 0.000 0.758 301 L CB -0.350 41.677 42.059 -0.053 0.000 0.890 301 L HN 0.082 nan 8.230 nan 0.000 0.433 302 E N -0.704 119.447 120.200 -0.082 0.000 2.251 302 E HA -0.003 4.347 4.350 0.000 0.000 0.194 302 E C 2.040 178.582 176.600 -0.097 0.000 0.964 302 E CA 0.882 57.234 56.400 -0.080 0.000 0.868 302 E CB -0.468 29.187 29.700 -0.075 0.000 0.828 302 E HN 0.482 nan 8.360 nan 0.000 0.481 303 L N 1.646 122.789 121.223 -0.133 0.000 1.956 303 L HA -0.104 4.237 4.340 0.000 0.000 0.216 303 L C 1.995 178.804 176.870 -0.102 0.000 1.073 303 L CA 2.513 57.260 54.840 -0.156 0.000 0.762 303 L CB -0.918 40.982 42.059 -0.265 0.000 0.889 303 L HN 0.042 nan 8.230 nan 0.000 0.433 304 A N -1.607 121.161 122.820 -0.087 0.000 2.264 304 A HA -0.090 4.230 4.320 0.000 0.000 0.207 304 A C 2.064 179.618 177.584 -0.049 0.000 1.196 304 A CA 1.286 53.293 52.037 -0.051 0.000 0.778 304 A CB -0.609 18.368 19.000 -0.038 0.000 0.779 304 A HN 0.634 nan 8.150 nan 0.000 0.483 305 E N 0.026 120.190 120.200 -0.060 0.000 2.279 305 E HA -0.015 4.335 4.350 0.000 0.000 0.199 305 E C 1.434 177.994 176.600 -0.066 0.000 0.893 305 E CA 0.299 56.666 56.400 -0.054 0.000 0.978 305 E CB -0.293 29.377 29.700 -0.050 0.000 0.964 305 E HN 0.446 nan 8.360 nan 0.000 0.486 306 N N 2.103 120.758 118.700 -0.076 0.000 2.060 306 N HA -0.231 4.509 4.740 0.000 0.000 0.195 306 N C 1.922 177.358 175.510 -0.124 0.000 1.028 306 N CA 1.932 54.925 53.050 -0.093 0.000 0.861 306 N CB -0.524 37.910 38.487 -0.089 0.000 1.029 306 N HN 0.327 nan 8.380 nan 0.000 0.428 307 R N 0.812 121.250 120.500 -0.102 0.000 2.211 307 R HA -0.045 4.295 4.340 0.000 0.000 0.240 307 R C 1.365 177.601 176.300 -0.107 0.000 1.144 307 R CA 1.182 57.219 56.100 -0.104 0.000 0.992 307 R CB -0.148 30.116 30.300 -0.059 0.000 0.869 307 R HN 0.094 nan 8.270 nan 0.000 0.462 308 E N 0.775 120.923 120.200 -0.088 0.000 2.285 308 E HA -0.007 4.343 4.350 0.000 0.000 0.194 308 E C 1.779 178.327 176.600 -0.088 0.000 0.997 308 E CA 0.484 56.844 56.400 -0.066 0.000 0.845 308 E CB 0.179 29.855 29.700 -0.040 0.000 0.782 308 E HN 0.386 nan 8.360 nan 0.000 0.491 309 I N 0.355 120.840 120.570 -0.143 0.000 2.716 309 I HA -0.104 4.066 4.170 0.000 0.000 0.259 309 I C 1.912 177.740 176.117 -0.482 0.000 1.172 309 I CA 0.568 61.750 61.300 -0.196 0.000 1.478 309 I CB -0.653 37.246 38.000 -0.169 0.000 1.104 309 I HN 0.050 nan 8.210 nan 0.000 0.439 310 L N 0.461 121.389 121.223 -0.492 0.000 2.627 310 L HA 0.030 4.370 4.340 0.000 0.000 0.232 310 L C 1.540 178.243 176.870 -0.278 0.000 1.150 310 L CA 0.358 54.817 54.840 -0.635 0.000 0.917 310 L CB -0.356 41.469 42.059 -0.390 0.000 1.104 310 L HN 0.174 nan 8.230 nan 0.000 0.445 311 K N -0.508 119.798 120.400 -0.157 0.000 2.358 311 K HA 0.165 4.485 4.320 0.000 0.000 0.200 311 K C -0.010 176.618 176.600 0.048 0.000 1.030 311 K CA 0.042 56.312 56.287 -0.029 0.000 1.097 311 K CB 0.825 33.316 32.500 -0.015 0.000 0.862 311 K HN 0.069 nan 8.250 nan 0.000 0.534 312 E N 1.244 121.486 120.200 0.071 0.000 2.199 312 E HA 0.270 4.620 4.350 0.000 0.000 0.265 312 E C -2.743 173.917 176.600 0.099 0.000 0.882 312 E CA -2.641 53.861 56.400 0.171 0.000 0.759 312 E CB 1.663 31.581 29.700 0.364 0.000 1.148 312 E HN -0.164 nan 8.360 nan 0.000 0.412 313 P HA -0.111 nan 4.420 nan 0.000 0.259 313 P C -0.264 176.916 177.300 -0.201 0.000 1.163 313 P CA 0.154 63.289 63.100 0.059 0.000 0.760 313 P CB 0.270 32.053 31.700 0.137 0.000 0.762 314 V N 5.144 124.944 119.914 -0.189 0.000 2.899 314 V HA -0.199 3.921 4.120 0.000 0.000 0.293 314 V C 0.967 176.976 176.094 -0.141 0.000 1.114 314 V CA 0.931 63.049 62.300 -0.302 0.000 1.270 314 V CB -1.226 30.476 31.823 -0.201 0.000 0.814 314 V HN 0.527 nan 8.190 nan 0.000 0.457 315 H N 3.889 123.008 119.070 0.082 0.000 2.548 315 H HA 0.481 5.037 4.556 0.000 0.000 0.331 315 H C 1.183 176.546 175.328 0.059 0.000 1.093 315 H CA 0.066 56.164 56.048 0.084 0.000 1.367 315 H CB 1.378 31.196 29.762 0.093 0.000 1.455 315 H HN 0.978 nan 8.280 nan 0.000 0.519 316 G N 2.349 111.262 108.800 0.188 0.000 2.141 316 G HA2 -0.223 3.737 3.960 0.000 0.000 0.195 316 G HA3 -0.223 3.737 3.960 0.000 0.000 0.195 316 G C -0.340 174.622 174.900 0.103 0.000 1.012 316 G CA -0.100 45.060 45.100 0.100 0.000 0.696 316 G HN 0.516 nan 8.290 nan 0.000 0.508 317 V N 2.098 122.112 119.914 0.166 0.000 2.348 317 V HA 0.551 4.671 4.120 0.000 0.000 0.270 317 V C 0.465 176.755 176.094 0.326 0.000 1.037 317 V CA -0.705 61.733 62.300 0.230 0.000 0.872 317 V CB 0.197 32.127 31.823 0.179 0.000 1.002 317 V HN 0.451 nan 8.190 nan 0.000 0.464 318 Y N 3.505 123.856 120.300 0.085 0.000 2.387 318 Y HA 0.725 5.275 4.550 0.000 0.000 0.330 318 Y C -0.748 175.214 175.900 0.104 0.000 1.133 318 Y CA -1.610 56.549 58.100 0.098 0.000 1.152 318 Y CB 1.252 39.745 38.460 0.055 0.000 1.215 318 Y HN 0.568 nan 8.280 nan 0.000 0.466 319 Y N 3.494 123.767 120.300 -0.045 0.000 2.434 319 Y HA 0.281 4.831 4.550 0.000 0.000 0.341 319 Y C -0.985 174.733 175.900 -0.305 0.000 0.965 319 Y CA -1.322 56.650 58.100 -0.213 0.000 1.205 319 Y CB 0.647 39.089 38.460 -0.030 0.000 1.121 319 Y HN 0.773 nan 8.280 nan 0.000 0.507 320 D N 8.964 128.749 120.400 -1.026 0.000 2.316 320 D HA 0.233 4.873 4.640 0.000 0.000 0.245 320 D C -1.855 173.809 176.300 -1.061 0.000 1.171 320 D CA -2.535 50.946 54.000 -0.866 0.000 0.856 320 D CB 1.636 41.979 40.800 -0.761 0.000 1.090 320 D HN 0.379 nan 8.370 nan 0.000 0.476 321 P HA -0.057 nan 4.420 nan 0.000 0.229 321 P C 0.643 177.756 177.300 -0.311 0.000 1.160 321 P CA 0.376 63.133 63.100 -0.573 0.000 0.777 321 P CB 0.380 31.984 31.700 -0.160 0.000 0.814 322 S N -0.658 114.867 115.700 -0.292 0.000 2.489 322 S HA 0.024 4.495 4.470 0.000 0.000 0.228 322 S C 1.036 175.518 174.600 -0.198 0.000 0.995 322 S CA 0.688 58.772 58.200 -0.192 0.000 0.934 322 S CB -0.194 62.914 63.200 -0.153 0.000 0.771 322 S HN 0.298 nan 8.310 nan 0.000 0.522 323 K N 1.099 121.334 120.400 -0.275 0.000 2.210 323 K HA 0.384 4.704 4.320 0.000 0.000 0.236 323 K C -0.788 175.685 176.600 -0.212 0.000 1.016 323 K CA -0.770 55.377 56.287 -0.233 0.000 0.913 323 K CB 0.500 32.840 32.500 -0.266 0.000 1.141 323 K HN -0.057 nan 8.250 nan 0.000 0.462 324 D N 0.088 120.383 120.400 -0.175 0.000 2.433 324 D HA 0.311 4.951 4.640 0.000 0.000 0.255 324 D C -1.040 175.119 176.300 -0.235 0.000 1.226 324 D CA -0.106 53.795 54.000 -0.164 0.000 1.015 324 D CB 0.485 41.203 40.800 -0.137 0.000 1.091 324 D HN -0.026 nan 8.370 nan 0.000 0.527 325 L N 0.978 122.045 121.223 -0.260 0.000 2.409 325 L HA 0.463 4.803 4.340 0.000 0.000 0.272 325 L C -1.320 175.278 176.870 -0.454 0.000 0.980 325 L CA -0.423 54.185 54.840 -0.386 0.000 0.826 325 L CB 1.513 43.345 42.059 -0.378 0.000 1.268 325 L HN 0.265 nan 8.230 nan 0.000 0.407 326 I N 3.156 123.327 120.570 -0.665 0.000 2.562 326 I HA 0.868 5.038 4.170 0.000 0.000 0.301 326 I C -0.112 175.454 176.117 -0.918 0.000 1.003 326 I CA -0.424 60.415 61.300 -0.768 0.000 1.127 326 I CB 2.053 39.518 38.000 -0.892 0.000 1.304 326 I HN 0.640 nan 8.210 nan 0.000 0.446 327 A N 4.111 126.458 122.820 -0.789 0.000 2.422 327 A HA 0.821 5.141 4.320 0.000 0.000 0.302 327 A C -0.973 176.342 177.584 -0.448 0.000 1.041 327 A CA -0.566 51.053 52.037 -0.698 0.000 0.708 327 A CB 1.134 19.501 19.000 -1.056 0.000 1.257 327 A HN 0.695 nan 8.150 nan 0.000 0.414 328 E N 1.110 121.184 120.200 -0.210 0.000 2.227 328 E HA 0.664 5.014 4.350 0.000 0.000 0.268 328 E C -1.251 175.339 176.600 -0.015 0.000 0.907 328 E CA -0.524 55.830 56.400 -0.076 0.000 0.786 328 E CB 2.440 32.144 29.700 0.007 0.000 1.191 328 E HN 0.595 nan 8.360 nan 0.000 0.411 329 I N 2.545 123.150 120.570 0.057 0.000 2.545 329 I HA 0.197 4.367 4.170 0.000 0.000 0.292 329 I C -0.766 175.451 176.117 0.166 0.000 1.040 329 I CA -0.943 60.456 61.300 0.165 0.000 1.068 329 I CB 1.763 39.906 38.000 0.239 0.000 1.251 329 I HN 0.318 nan 8.210 nan 0.000 0.424 330 Q N 5.832 125.727 119.800 0.157 0.000 2.330 330 Q HA 0.308 4.648 4.340 0.000 0.000 0.269 330 Q C -0.813 175.158 176.000 -0.049 0.000 1.022 330 Q CA -0.908 54.933 55.803 0.064 0.000 0.796 330 Q CB 2.430 31.184 28.738 0.027 0.000 1.271 330 Q HN 0.513 nan 8.270 nan 0.000 0.450 331 K N 2.619 122.899 120.400 -0.200 0.000 2.167 331 K HA 0.009 4.329 4.320 0.000 0.000 0.275 331 K C 0.236 176.463 176.600 -0.623 0.000 1.103 331 K CA 0.084 55.911 56.287 -0.766 0.000 0.963 331 K CB 0.368 32.490 32.500 -0.629 0.000 1.243 331 K HN 0.467 nan 8.250 nan 0.000 0.407 332 Q N 2.480 121.885 119.800 -0.657 0.000 2.515 332 Q HA 0.064 4.404 4.340 0.000 0.000 0.212 332 Q C 0.268 175.899 176.000 -0.616 0.000 0.970 332 Q CA 0.936 56.340 55.803 -0.665 0.000 0.941 332 Q CB 0.149 28.423 28.738 -0.773 0.000 0.998 332 Q HN 0.961 nan 8.270 nan 0.000 0.518 333 G N -0.160 108.299 108.800 -0.568 0.000 2.785 333 G HA2 -0.229 3.731 3.960 0.000 0.000 0.685 333 G HA3 -0.229 3.731 3.960 0.000 0.000 0.685 333 G C -0.808 173.943 174.900 -0.248 0.000 1.480 333 G CA -0.325 44.559 45.100 -0.359 0.000 0.915 333 G HN 0.199 nan 8.290 nan 0.000 0.576 334 Q N -1.680 118.041 119.800 -0.130 0.000 2.493 334 Q HA -0.174 4.166 4.340 0.000 0.000 0.278 334 Q C 1.825 177.810 176.000 -0.025 0.000 1.216 334 Q CA 2.698 58.471 55.803 -0.049 0.000 0.875 334 Q CB -1.897 26.831 28.738 -0.017 0.000 1.262 334 Q HN 2.974 nan 8.270 nan 0.000 0.468 335 G N -0.681 108.112 108.800 -0.012 0.000 2.186 335 G HA2 -0.341 3.619 3.960 0.000 0.000 0.266 335 G HA3 -0.341 3.619 3.960 0.000 0.000 0.266 335 G C 0.181 175.151 174.900 0.116 0.000 0.982 335 G CA 0.921 46.102 45.100 0.135 0.000 0.670 335 G HN 0.347 nan 8.290 nan 0.000 0.533 336 Q N -1.215 118.498 119.800 -0.146 0.000 2.259 336 Q HA 0.604 4.944 4.340 0.000 0.000 0.246 336 Q C -0.502 175.219 176.000 -0.465 0.000 0.920 336 Q CA 0.070 55.797 55.803 -0.126 0.000 0.895 336 Q CB 1.121 29.789 28.738 -0.116 0.000 1.220 336 Q HN 0.457 nan 8.270 nan 0.000 0.439 337 W N 0.157 121.532 121.300 0.125 0.000 3.439 337 W HA 0.303 4.963 4.660 0.000 0.000 0.323 337 W C -0.394 176.228 176.519 0.172 0.000 1.174 337 W CA -0.547 56.897 57.345 0.164 0.000 1.224 337 W CB 1.344 30.985 29.460 0.301 0.000 1.348 337 W HN 0.527 nan 8.180 nan 0.000 0.498 338 T N -0.294 114.414 114.554 0.257 0.000 2.930 338 T HA 0.876 5.226 4.350 0.000 0.000 0.290 338 T C -1.253 173.497 174.700 0.085 0.000 1.052 338 T CA -0.740 61.422 62.100 0.103 0.000 1.017 338 T CB 2.223 71.111 68.868 0.033 0.000 1.137 338 T HN 0.579 nan 8.240 nan 0.000 0.511 339 Y N -1.006 119.237 120.300 -0.094 0.000 2.552 339 Y HA 0.766 5.316 4.550 0.000 0.000 0.337 339 Y C -1.731 173.981 175.900 -0.313 0.000 1.094 339 Y CA -1.387 56.607 58.100 -0.177 0.000 1.028 339 Y CB 1.226 39.642 38.460 -0.073 0.000 1.321 339 Y HN 0.643 nan 8.280 nan 0.000 0.456 340 Q N 3.246 122.938 119.800 -0.181 0.000 2.375 340 Q HA 0.735 5.075 4.340 0.000 0.000 0.271 340 Q C -1.452 174.512 176.000 -0.059 0.000 1.074 340 Q CA -0.633 55.040 55.803 -0.216 0.000 0.808 340 Q CB 3.199 31.694 28.738 -0.405 0.000 1.327 340 Q HN 0.795 nan 8.270 nan 0.000 0.441 341 I N 3.309 123.854 120.570 -0.041 0.000 2.418 341 I HA 0.553 4.723 4.170 0.000 0.000 0.287 341 I C -1.136 174.881 176.117 -0.167 0.000 1.008 341 I CA -0.956 60.211 61.300 -0.221 0.000 1.104 341 I CB 0.777 38.655 38.000 -0.202 0.000 1.264 341 I HN 0.661 nan 8.210 nan 0.000 0.438 342 Y N 2.932 123.065 120.300 -0.278 0.000 2.689 342 Y HA 0.548 5.098 4.550 0.000 0.000 0.333 342 Y C -0.053 175.693 175.900 -0.257 0.000 1.190 342 Y CA -0.877 57.081 58.100 -0.237 0.000 1.063 342 Y CB 1.063 39.418 38.460 -0.175 0.000 1.294 342 Y HN 0.405 nan 8.280 nan 0.000 0.466 343 Q N -0.422 119.363 119.800 -0.026 0.000 2.511 343 Q HA 0.231 4.572 4.340 0.000 0.000 0.236 343 Q C -0.444 175.593 176.000 0.061 0.000 0.893 343 Q CA 0.121 55.853 55.803 -0.119 0.000 0.947 343 Q CB 0.816 29.426 28.738 -0.214 0.000 1.110 343 Q HN 0.563 nan 8.270 nan 0.000 0.591 344 E N 1.105 121.386 120.200 0.134 0.000 2.222 344 E HA 0.368 4.718 4.350 0.000 0.000 0.267 344 E C -2.517 174.110 176.600 0.046 0.000 0.963 344 E CA -2.353 54.111 56.400 0.106 0.000 0.837 344 E CB 1.053 30.805 29.700 0.086 0.000 1.183 344 E HN -0.079 nan 8.360 nan 0.000 0.403 345 P HA 0.164 nan 4.420 nan 0.000 0.276 345 P C -0.493 176.616 177.300 -0.318 0.000 1.235 345 P CA -0.052 62.758 63.100 -0.484 0.000 0.772 345 P CB 0.145 31.634 31.700 -0.352 0.000 0.871 346 F N 0.311 120.076 119.950 -0.307 0.000 2.656 346 F HA -0.219 4.308 4.527 0.000 0.000 0.381 346 F C 0.777 176.527 175.800 -0.084 0.000 0.603 346 F CA 0.961 58.882 58.000 -0.132 0.000 1.335 346 F CB -1.763 37.197 39.000 -0.068 0.000 1.836 346 F HN 0.283 nan 8.300 nan 0.000 0.290 347 K N 1.710 122.121 120.400 0.019 0.000 2.805 347 K HA 0.304 4.624 4.320 0.000 0.000 0.227 347 K C -0.065 176.579 176.600 0.073 0.000 1.207 347 K CA -0.226 56.102 56.287 0.067 0.000 1.153 347 K CB -0.209 32.356 32.500 0.109 0.000 1.688 347 K HN 0.080 nan 8.250 nan 0.000 0.467 348 N N 1.280 120.014 118.700 0.058 0.000 2.441 348 N HA -0.030 4.710 4.740 0.000 0.000 0.251 348 N C 0.732 176.299 175.510 0.095 0.000 1.242 348 N CA 0.274 53.379 53.050 0.092 0.000 0.898 348 N CB 0.881 39.407 38.487 0.066 0.000 1.100 348 N HN 0.280 nan 8.380 nan 0.000 0.443 349 L N 0.247 121.520 121.223 0.083 0.000 2.463 349 L HA 0.205 4.545 4.340 0.000 0.000 0.219 349 L C 0.905 177.909 176.870 0.224 0.000 1.088 349 L CA 0.525 55.442 54.840 0.129 0.000 0.849 349 L CB 0.186 42.237 42.059 -0.014 0.000 1.012 349 L HN 0.472 nan 8.230 nan 0.000 0.468 350 K N 0.247 120.745 120.400 0.163 0.000 2.578 350 K HA 0.341 4.661 4.320 0.000 0.000 0.269 350 K C -1.504 175.116 176.600 0.032 0.000 0.941 350 K CA -0.304 56.084 56.287 0.169 0.000 0.847 350 K CB 2.214 34.908 32.500 0.324 0.000 1.397 350 K HN -0.074 nan 8.250 nan 0.000 0.422 351 T N -0.488 114.030 114.554 -0.059 0.000 2.912 351 T HA 0.849 5.199 4.350 0.000 0.000 0.299 351 T C -0.120 174.351 174.700 -0.382 0.000 1.052 351 T CA -0.627 61.301 62.100 -0.287 0.000 0.996 351 T CB 1.937 70.682 68.868 -0.205 0.000 1.070 351 T HN 0.710 nan 8.240 nan 0.000 0.465 352 G N 1.138 109.421 108.800 -0.862 0.000 2.600 352 G HA2 0.678 4.638 3.960 0.000 0.000 0.293 352 G HA3 0.678 4.638 3.960 0.000 0.000 0.293 352 G C -1.998 172.427 174.900 -0.792 0.000 1.408 352 G CA -1.263 43.390 45.100 -0.746 0.000 0.782 352 G HN 0.967 nan 8.290 nan 0.000 0.482 353 K N -0.373 119.881 120.400 -0.243 0.000 2.579 353 K HA 0.491 4.811 4.320 0.000 0.000 0.250 353 K C -1.611 175.145 176.600 0.261 0.000 0.952 353 K CA -0.945 55.361 56.287 0.032 0.000 0.857 353 K CB 2.034 34.576 32.500 0.071 0.000 1.123 353 K HN 0.573 nan 8.250 nan 0.000 0.433 354 Y N 4.097 124.601 120.300 0.340 0.000 2.537 354 Y HA 0.273 4.823 4.550 0.000 0.000 0.339 354 Y C 0.843 176.896 175.900 0.255 0.000 1.066 354 Y CA 0.117 58.387 58.100 0.285 0.000 1.357 354 Y CB 0.625 39.237 38.460 0.255 0.000 1.175 354 Y HN 0.892 nan 8.280 nan 0.000 0.525 355 A N 6.599 129.295 122.820 -0.206 0.000 2.532 355 A HA 0.162 4.482 4.320 0.000 0.000 0.180 355 A C 0.338 177.712 177.584 -0.349 0.000 1.274 355 A CA 0.995 52.926 52.037 -0.177 0.000 0.785 355 A CB -0.194 18.736 19.000 -0.117 0.000 0.945 355 A HN 0.794 nan 8.150 nan 0.000 0.536 356 R N -1.085 119.191 120.500 -0.374 0.000 2.937 356 R HA 0.285 4.625 4.340 0.000 0.000 0.273 356 R C -1.591 174.618 176.300 -0.151 0.000 1.176 356 R CA -0.259 55.681 56.100 -0.266 0.000 1.132 356 R CB 0.355 30.650 30.300 -0.009 0.000 1.270 356 R HN 0.658 nan 8.270 nan 0.000 0.425 357 M N 3.936 123.472 119.600 -0.107 0.000 2.248 357 M HA 0.055 4.535 4.480 0.000 0.000 0.345 357 M C 1.656 177.947 176.300 -0.016 0.000 1.243 357 M CA 0.553 55.836 55.300 -0.029 0.000 1.090 357 M CB 0.607 33.221 32.600 0.024 0.000 1.683 357 M HN 0.574 nan 8.290 nan 0.000 0.450 358 R N 2.209 122.702 120.500 -0.010 0.000 2.241 358 R HA -0.068 4.272 4.340 0.000 0.000 0.224 358 R C 1.091 177.405 176.300 0.024 0.000 1.101 358 R CA 1.177 57.283 56.100 0.009 0.000 0.995 358 R CB -0.127 30.177 30.300 0.007 0.000 0.870 358 R HN 0.938 nan 8.270 nan 0.000 0.463 359 G N -0.973 107.810 108.800 -0.029 0.000 3.709 359 G HA2 0.301 4.261 3.960 0.000 0.000 0.272 359 G HA3 0.301 4.261 3.960 0.000 0.000 0.272 359 G C 0.531 175.245 174.900 -0.310 0.000 1.259 359 G CA 0.168 45.181 45.100 -0.145 0.000 1.512 359 G HN 0.310 nan 8.290 nan 0.000 0.625 360 A N 0.031 122.786 122.820 -0.109 0.000 2.030 360 A HA 0.229 4.549 4.320 0.000 0.000 0.215 360 A C 1.307 178.881 177.584 -0.017 0.000 1.164 360 A CA 0.670 52.662 52.037 -0.076 0.000 0.697 360 A CB -0.476 18.549 19.000 0.042 0.000 0.827 360 A HN 0.701 nan 8.150 nan 0.000 0.457 361 H N -0.060 118.997 119.070 -0.021 0.000 2.884 361 H HA -0.202 4.354 4.556 0.000 0.000 0.289 361 H C 0.654 175.964 175.328 -0.031 0.000 1.142 361 H CA 0.920 56.950 56.048 -0.030 0.000 1.158 361 H CB -2.347 27.388 29.762 -0.046 0.000 1.325 361 H HN 1.021 nan 8.280 nan 0.000 0.366 362 T N -2.450 112.164 114.554 0.100 0.000 4.039 362 T HA -0.312 4.038 4.350 0.000 0.000 0.352 362 T C -0.263 174.457 174.700 0.033 0.000 0.756 362 T CA 1.313 63.449 62.100 0.060 0.000 1.923 362 T CB -1.856 67.034 68.868 0.036 0.000 1.848 362 T HN 0.807 nan 8.240 nan 0.000 0.835 363 N N -0.169 118.539 118.700 0.013 0.000 2.569 363 N HA 0.330 5.070 4.740 0.000 0.000 0.254 363 N C 0.724 176.214 175.510 -0.033 0.000 1.004 363 N CA -0.590 52.422 53.050 -0.064 0.000 0.904 363 N CB 1.123 39.505 38.487 -0.175 0.000 1.165 363 N HN 0.150 nan 8.380 nan 0.000 0.513 364 D N 2.112 122.557 120.400 0.075 0.000 2.123 364 D HA -0.153 4.488 4.640 0.000 0.000 0.196 364 D C 1.931 178.277 176.300 0.076 0.000 0.992 364 D CA 1.239 55.382 54.000 0.238 0.000 0.833 364 D CB 0.136 41.138 40.800 0.337 0.000 0.954 364 D HN 0.327 nan 8.370 nan 0.000 0.455 365 V N 1.426 121.353 119.914 0.021 0.000 2.252 365 V HA -0.293 3.827 4.120 0.000 0.000 0.249 365 V C 2.546 178.550 176.094 -0.150 0.000 1.056 365 V CA 2.024 64.349 62.300 0.041 0.000 1.022 365 V CB -0.638 31.241 31.823 0.092 0.000 0.641 365 V HN 0.165 nan 8.190 nan 0.000 0.445 366 K N -0.139 119.929 120.400 -0.554 0.000 2.074 366 K HA -0.275 4.045 4.320 0.000 0.000 0.209 366 K C 2.247 178.615 176.600 -0.387 0.000 1.048 366 K CA 2.030 57.760 56.287 -0.929 0.000 0.926 366 K CB -0.202 31.597 32.500 -1.169 0.000 0.713 366 K HN 0.581 nan 8.250 nan 0.000 0.444 367 Q N 0.067 119.694 119.800 -0.289 0.000 2.119 367 Q HA -0.138 4.202 4.340 0.000 0.000 0.201 367 Q C 2.125 177.754 176.000 -0.618 0.000 0.972 367 Q CA 1.092 56.723 55.803 -0.287 0.000 0.847 367 Q CB -0.070 28.606 28.738 -0.103 0.000 0.903 367 Q HN 0.266 nan 8.270 nan 0.000 0.433 368 L N 0.826 121.670 121.223 -0.631 0.000 2.005 368 L HA -0.160 4.180 4.340 0.000 0.000 0.207 368 L C 2.574 179.327 176.870 -0.195 0.000 1.072 368 L CA 2.434 56.893 54.840 -0.635 0.000 0.744 368 L CB -1.048 40.840 42.059 -0.286 0.000 0.895 368 L HN 0.331 nan 8.230 nan 0.000 0.433 369 T N -3.048 111.575 114.554 0.114 0.000 2.699 369 T HA -0.249 4.101 4.350 0.000 0.000 0.268 369 T C 1.666 176.384 174.700 0.029 0.000 1.036 369 T CA 1.752 64.042 62.100 0.317 0.000 1.147 369 T CB -0.703 68.367 68.868 0.336 0.000 0.862 369 T HN 0.553 nan 8.240 nan 0.000 0.446 370 E N 1.405 121.511 120.200 -0.157 0.000 2.110 370 E HA 0.025 4.375 4.350 0.000 0.000 0.193 370 E C 2.664 178.931 176.600 -0.554 0.000 0.988 370 E CA 0.970 57.212 56.400 -0.263 0.000 0.804 370 E CB -0.365 29.239 29.700 -0.161 0.000 0.745 370 E HN 0.739 nan 8.360 nan 0.000 0.458 371 A N 0.999 123.298 122.820 -0.869 0.000 1.898 371 A HA -0.116 4.204 4.320 0.000 0.000 0.216 371 A C 2.503 179.796 177.584 -0.487 0.000 1.181 371 A CA 0.983 52.359 52.037 -1.101 0.000 0.620 371 A CB -0.573 17.832 19.000 -0.990 0.000 0.819 371 A HN 0.108 nan 8.150 nan 0.000 0.442 372 V N 0.259 119.988 119.914 -0.308 0.000 2.407 372 V HA -0.322 3.799 4.120 0.000 0.000 0.248 372 V C 2.608 178.589 176.094 -0.189 0.000 1.055 372 V CA 2.223 64.346 62.300 -0.294 0.000 1.049 372 V CB -0.974 30.654 31.823 -0.324 0.000 0.662 372 V HN 0.630 nan 8.190 nan 0.000 0.455 373 Q N -0.174 119.545 119.800 -0.135 0.000 2.049 373 Q HA -0.228 4.112 4.340 0.000 0.000 0.198 373 Q C 2.339 178.366 176.000 0.045 0.000 0.971 373 Q CA 1.517 57.311 55.803 -0.015 0.000 0.833 373 Q CB -0.235 28.338 28.738 -0.275 0.000 0.896 373 Q HN 0.463 nan 8.270 nan 0.000 0.434 374 K N 1.505 121.846 120.400 -0.099 0.000 2.001 374 K HA -0.161 4.159 4.320 0.000 0.000 0.214 374 K C 1.792 178.302 176.600 -0.150 0.000 1.050 374 K CA 1.503 57.745 56.287 -0.074 0.000 0.934 374 K CB -0.409 32.028 32.500 -0.106 0.000 0.718 374 K HN 0.146 nan 8.250 nan 0.000 0.443 375 I N 0.237 120.653 120.570 -0.256 0.000 2.264 375 I HA -0.289 3.881 4.170 0.000 0.000 0.248 375 I C 1.948 177.980 176.117 -0.142 0.000 1.111 375 I CA 1.567 62.657 61.300 -0.349 0.000 1.382 375 I CB -0.539 37.229 38.000 -0.386 0.000 1.060 375 I HN 0.248 nan 8.210 nan 0.000 0.418 376 T N 0.097 114.639 114.554 -0.019 0.000 2.708 376 T HA -0.158 4.192 4.350 0.000 0.000 0.266 376 T C 1.947 176.513 174.700 -0.223 0.000 1.037 376 T CA 2.074 64.080 62.100 -0.156 0.000 1.146 376 T CB -0.431 68.171 68.868 -0.444 0.000 0.865 376 T HN 0.375 nan 8.240 nan 0.000 0.435 377 T N 2.250 116.799 114.554 -0.009 0.000 2.684 377 T HA -0.137 4.213 4.350 0.000 0.000 0.267 377 T C 1.922 176.626 174.700 0.006 0.000 1.036 377 T CA 1.399 63.581 62.100 0.137 0.000 1.148 377 T CB -0.378 68.680 68.868 0.317 0.000 0.863 377 T HN 0.535 nan 8.240 nan 0.000 0.436 378 E N 0.871 120.988 120.200 -0.137 0.000 2.085 378 E HA -0.118 4.232 4.350 0.000 0.000 0.194 378 E C 2.622 179.063 176.600 -0.265 0.000 0.994 378 E CA 1.333 57.492 56.400 -0.401 0.000 0.801 378 E CB -0.167 29.028 29.700 -0.842 0.000 0.743 378 E HN 0.345 nan 8.360 nan 0.000 0.453 379 S N 0.722 116.321 115.700 -0.169 0.000 2.356 379 S HA -0.147 4.323 4.470 0.000 0.000 0.223 379 S C 2.040 176.551 174.600 -0.150 0.000 1.032 379 S CA 0.906 59.113 58.200 0.011 0.000 1.005 379 S CB -0.197 63.005 63.200 0.004 0.000 0.867 379 S HN 0.215 nan 8.310 nan 0.000 0.449 380 I N 1.055 121.426 120.570 -0.332 0.000 2.179 380 I HA -0.152 4.018 4.170 0.000 0.000 0.242 380 I C 2.228 178.122 176.117 -0.372 0.000 1.088 380 I CA 0.941 61.948 61.300 -0.488 0.000 1.357 380 I CB -0.697 36.883 38.000 -0.699 0.000 1.051 380 I HN 0.143 nan 8.210 nan 0.000 0.409 381 V N 1.472 121.196 119.914 -0.316 0.000 2.255 381 V HA -0.293 3.828 4.120 0.000 0.000 0.247 381 V C 2.321 178.325 176.094 -0.151 0.000 1.051 381 V CA 2.147 64.336 62.300 -0.185 0.000 1.018 381 V CB -0.440 31.421 31.823 0.065 0.000 0.641 381 V HN 0.333 nan 8.190 nan 0.000 0.445 382 I N -1.886 118.475 120.570 -0.348 0.000 2.286 382 I HA -0.171 3.999 4.170 0.000 0.000 0.245 382 I C 2.032 177.557 176.117 -0.987 0.000 1.104 382 I CA 1.558 62.417 61.300 -0.736 0.000 1.397 382 I CB -0.219 36.933 38.000 -1.414 0.000 1.072 382 I HN 0.407 nan 8.210 nan 0.000 0.417 383 W N -0.157 120.747 121.300 -0.660 0.000 2.592 383 W HA 0.390 5.050 4.660 0.000 0.000 0.306 383 W C 1.098 176.939 176.519 -1.130 0.000 0.991 383 W CA 0.425 57.166 57.345 -1.007 0.000 1.430 383 W CB -0.140 28.716 29.460 -1.006 0.000 1.017 383 W HN 0.188 nan 8.180 nan 0.000 0.557 384 G N 2.913 111.283 108.800 -0.716 0.000 2.324 384 G HA2 -0.286 3.674 3.960 0.000 0.000 0.292 384 G HA3 -0.286 3.674 3.960 0.000 0.000 0.292 384 G C -0.286 174.589 174.900 -0.042 0.000 1.079 384 G CA 0.965 45.870 45.100 -0.325 0.000 1.026 384 G HN 0.245 nan 8.290 nan 0.000 0.506 385 K N -0.621 119.695 120.400 -0.141 0.000 2.572 385 K HA 0.594 4.914 4.320 0.000 0.000 0.263 385 K C -0.451 176.052 176.600 -0.162 0.000 0.932 385 K CA -0.574 55.693 56.287 -0.035 0.000 0.838 385 K CB 1.160 33.702 32.500 0.070 0.000 1.366 385 K HN 0.064 nan 8.250 nan 0.000 0.425 386 T N 4.703 119.190 114.554 -0.112 0.000 2.845 386 T HA 0.438 4.788 4.350 0.000 0.000 0.288 386 T C -2.480 172.167 174.700 -0.088 0.000 0.980 386 T CA -1.217 60.795 62.100 -0.147 0.000 1.071 386 T CB 1.216 70.017 68.868 -0.112 0.000 0.941 386 T HN 0.432 nan 8.240 nan 0.000 0.487 387 P HA 0.344 nan 4.420 nan 0.000 0.281 387 P C -0.932 176.305 177.300 -0.105 0.000 1.264 387 P CA -0.802 62.155 63.100 -0.239 0.000 0.824 387 P CB 1.083 32.485 31.700 -0.498 0.000 1.092 388 K N 1.307 121.585 120.400 -0.203 0.000 2.201 388 K HA 0.372 4.692 4.320 0.000 0.000 0.278 388 K C -1.033 175.471 176.600 -0.160 0.000 1.027 388 K CA -0.485 55.762 56.287 -0.067 0.000 0.909 388 K CB 0.179 32.609 32.500 -0.116 0.000 1.062 388 K HN 0.208 nan 8.250 nan 0.000 0.465 389 F N 3.373 123.238 119.950 -0.142 0.000 2.405 389 F HA 0.300 4.827 4.527 0.000 0.000 0.355 389 F C 0.339 175.999 175.800 -0.233 0.000 1.121 389 F CA -0.578 57.313 58.000 -0.182 0.000 1.112 389 F CB 1.382 40.274 39.000 -0.179 0.000 1.126 389 F HN 0.283 nan 8.300 nan 0.000 0.481 390 K N 5.235 125.565 120.400 -0.117 0.000 2.250 390 K HA 0.383 4.703 4.320 0.000 0.000 0.280 390 K C -0.793 175.736 176.600 -0.119 0.000 1.098 390 K CA -0.169 56.045 56.287 -0.120 0.000 0.916 390 K CB 0.547 33.004 32.500 -0.073 0.000 1.209 390 K HN 0.537 nan 8.250 nan 0.000 0.461 391 L N 5.832 126.904 121.223 -0.252 0.000 2.265 391 L HA 0.260 4.600 4.340 0.000 0.000 0.288 391 L C -1.655 175.152 176.870 -0.105 0.000 1.058 391 L CA -2.062 52.608 54.840 -0.283 0.000 0.809 391 L CB 1.056 42.675 42.059 -0.733 0.000 1.179 391 L HN 0.376 nan 8.230 nan 0.000 0.429 392 P HA 0.123 nan 4.420 nan 0.000 0.231 392 P C -0.472 176.914 177.300 0.142 0.000 1.756 392 P CA 0.608 63.770 63.100 0.104 0.000 0.990 392 P CB 0.276 32.077 31.700 0.167 0.000 1.973 393 I N -0.921 119.736 120.570 0.145 0.000 3.181 393 I HA 0.248 4.418 4.170 0.000 0.000 0.311 393 I C -1.226 175.008 176.117 0.195 0.000 1.287 393 I CA -1.074 60.341 61.300 0.191 0.000 0.958 393 I CB 2.590 40.731 38.000 0.235 0.000 1.294 393 I HN -0.280 nan 8.210 nan 0.000 0.467 394 Q N 4.340 124.205 119.800 0.108 0.000 2.314 394 Q HA 0.128 4.468 4.340 0.000 0.000 0.257 394 Q C 0.645 176.476 176.000 -0.281 0.000 0.975 394 Q CA -0.047 55.741 55.803 -0.025 0.000 0.933 394 Q CB 1.596 30.337 28.738 0.006 0.000 1.195 394 Q HN 0.564 nan 8.270 nan 0.000 0.426 395 K N 3.381 123.285 120.400 -0.826 0.000 2.056 395 K HA -0.309 4.011 4.320 0.000 0.000 0.225 395 K C 1.226 177.441 176.600 -0.642 0.000 1.053 395 K CA 2.183 57.449 56.287 -1.703 0.000 0.966 395 K CB 0.057 31.799 32.500 -1.262 0.000 0.735 395 K HN 0.702 nan 8.250 nan 0.000 0.455 396 E N -0.537 119.465 120.200 -0.329 0.000 2.396 396 E HA -0.131 4.219 4.350 0.000 0.000 0.200 396 E C 1.210 177.766 176.600 -0.073 0.000 1.023 396 E CA 1.196 57.502 56.400 -0.158 0.000 0.857 396 E CB 0.132 29.772 29.700 -0.101 0.000 0.775 396 E HN 0.418 nan 8.360 nan 0.000 0.525 397 T N -0.014 114.536 114.554 -0.006 0.000 2.983 397 T HA -0.073 4.277 4.350 0.000 0.000 0.250 397 T C 1.132 175.978 174.700 0.243 0.000 1.037 397 T CA 0.478 62.667 62.100 0.149 0.000 1.142 397 T CB -0.261 68.724 68.868 0.195 0.000 0.876 397 T HN 0.423 nan 8.240 nan 0.000 0.455 398 W N 2.538 123.841 121.300 0.005 0.000 2.358 398 W HA -0.066 4.594 4.660 0.000 0.000 0.303 398 W C 1.347 177.911 176.519 0.074 0.000 1.208 398 W CA 1.094 58.473 57.345 0.056 0.000 1.274 398 W CB -0.123 29.332 29.460 -0.008 0.000 1.138 398 W HN 0.383 nan 8.180 nan 0.000 0.515 399 E N -0.367 119.888 120.200 0.093 0.000 2.409 399 E HA -0.123 4.227 4.350 0.000 0.000 0.198 399 E C 1.817 178.250 176.600 -0.279 0.000 1.024 399 E CA 1.461 57.853 56.400 -0.013 0.000 0.861 399 E CB -0.092 29.588 29.700 -0.034 0.000 0.788 399 E HN 0.162 nan 8.360 nan 0.000 0.521 400 T N -0.844 113.483 114.554 -0.378 0.000 3.067 400 T HA -0.026 4.324 4.350 0.000 0.000 0.257 400 T C 0.607 174.651 174.700 -1.094 0.000 1.105 400 T CA 0.573 62.186 62.100 -0.813 0.000 1.104 400 T CB -0.013 68.228 68.868 -1.046 0.000 0.925 400 T HN 0.367 nan 8.240 nan 0.000 0.498 401 W N -0.717 120.429 121.300 -0.257 0.000 2.340 401 W HA 0.332 4.993 4.660 0.000 0.000 0.250 401 W C 1.757 177.979 176.519 -0.495 0.000 0.952 401 W CA -1.543 55.610 57.345 -0.321 0.000 1.219 401 W CB -0.614 28.806 29.460 -0.066 0.000 0.921 401 W HN 0.191 nan 8.180 nan 0.000 0.603 402 W N 2.565 123.514 121.300 -0.585 0.000 2.292 402 W HA -0.291 4.369 4.660 0.000 0.000 0.304 402 W C 1.528 177.818 176.519 -0.381 0.000 1.228 402 W CA 2.747 59.629 57.345 -0.772 0.000 1.241 402 W CB -1.843 26.583 29.460 -1.723 0.000 1.142 402 W HN 0.004 nan 8.180 nan 0.000 0.520 403 T N -0.759 112.977 114.554 -1.362 0.000 2.788 403 T HA -0.220 4.130 4.350 0.000 0.000 0.268 403 T C 1.523 175.961 174.700 -0.436 0.000 1.044 403 T CA 1.595 63.031 62.100 -1.107 0.000 1.139 403 T CB -0.674 67.442 68.868 -1.254 0.000 0.867 403 T HN 0.038 nan 8.240 nan 0.000 0.454 404 E N 0.918 120.786 120.200 -0.554 0.000 2.331 404 E HA -0.101 4.249 4.350 0.000 0.000 0.199 404 E C 0.917 177.109 176.600 -0.680 0.000 1.008 404 E CA 1.084 57.125 56.400 -0.599 0.000 0.843 404 E CB -0.246 28.973 29.700 -0.801 0.000 0.761 404 E HN 0.813 nan 8.360 nan 0.000 0.507 405 Y N -2.546 117.782 120.300 0.045 0.000 2.500 405 Y HA 0.162 4.712 4.550 0.000 0.000 0.246 405 Y C 0.794 176.777 175.900 0.138 0.000 1.146 405 Y CA -1.178 56.957 58.100 0.058 0.000 1.230 405 Y CB -0.130 38.345 38.460 0.025 0.000 1.214 405 Y HN 0.017 nan 8.280 nan 0.000 0.526 406 W N 2.507 123.839 121.300 0.052 0.000 2.190 406 W HA 0.268 4.928 4.660 0.000 0.000 0.330 406 W C -0.055 176.512 176.519 0.080 0.000 1.299 406 W CA 0.484 57.926 57.345 0.161 0.000 1.215 406 W CB 1.140 30.768 29.460 0.281 0.000 1.147 406 W HN 0.046 nan 8.180 nan 0.000 0.563 407 Q N 3.630 123.217 119.800 -0.355 0.000 2.063 407 Q HA 0.324 4.664 4.340 0.000 0.000 0.258 407 Q C -0.795 174.913 176.000 -0.487 0.000 0.855 407 Q CA -0.058 55.573 55.803 -0.287 0.000 1.057 407 Q CB 0.568 29.168 28.738 -0.230 0.000 1.267 407 Q HN 0.383 nan 8.270 nan 0.000 0.419 408 A N -1.140 121.256 122.820 -0.707 0.000 2.384 408 A HA 0.609 4.930 4.320 0.000 0.000 0.312 408 A C 0.910 178.311 177.584 -0.306 0.000 1.113 408 A CA 0.062 51.620 52.037 -0.799 0.000 0.779 408 A CB 0.994 19.018 19.000 -1.626 0.000 1.307 408 A HN 0.286 nan 8.150 nan 0.000 0.436 409 T N -1.887 112.368 114.554 -0.498 0.000 3.014 409 T HA 0.072 4.422 4.350 0.000 0.000 0.263 409 T C 0.654 175.417 174.700 0.105 0.000 1.078 409 T CA 0.532 62.544 62.100 -0.148 0.000 1.135 409 T CB -0.368 68.410 68.868 -0.150 0.000 0.895 409 T HN 0.693 nan 8.240 nan 0.000 0.480 410 W N 0.435 121.960 121.300 0.375 0.000 2.353 410 W HA 0.755 5.415 4.660 0.000 0.000 0.377 410 W C -0.754 176.106 176.519 0.568 0.000 1.375 410 W CA -1.607 55.970 57.345 0.386 0.000 1.503 410 W CB 0.572 30.249 29.460 0.362 0.000 1.345 410 W HN -0.071 nan 8.180 nan 0.000 0.683 411 I N 2.348 123.423 120.570 0.843 0.000 2.571 411 I HA 0.198 4.368 4.170 0.000 0.000 0.289 411 I C -2.209 174.049 176.117 0.235 0.000 1.115 411 I CA -2.135 59.479 61.300 0.523 0.000 1.045 411 I CB 2.657 40.743 38.000 0.144 0.000 1.238 411 I HN 0.005 nan 8.210 nan 0.000 0.424 412 P HA 0.323 nan 4.420 nan 0.000 0.281 412 P C -0.896 176.308 177.300 -0.159 0.000 1.264 412 P CA -0.473 62.650 63.100 0.038 0.000 0.824 412 P CB 1.275 33.029 31.700 0.089 0.000 1.092 413 E N 0.356 120.507 120.200 -0.082 0.000 2.331 413 E HA 0.387 4.737 4.350 0.000 0.000 0.272 413 E C -1.023 175.558 176.600 -0.032 0.000 1.036 413 E CA -0.038 56.240 56.400 -0.202 0.000 0.864 413 E CB 0.374 30.015 29.700 -0.100 0.000 1.035 413 E HN 0.391 nan 8.360 nan 0.000 0.408 414 W N 2.507 123.691 121.300 -0.194 0.000 3.213 414 W HA 0.464 5.124 4.660 0.000 0.000 0.318 414 W C -1.494 174.724 176.519 -0.502 0.000 1.248 414 W CA -0.941 56.194 57.345 -0.350 0.000 1.187 414 W CB 0.148 29.274 29.460 -0.557 0.000 1.403 414 W HN 0.482 nan 8.180 nan 0.000 0.556 415 E N 0.903 120.934 120.200 -0.281 0.000 2.416 415 E HA 0.730 5.080 4.350 0.000 0.000 0.273 415 E C -1.663 174.450 176.600 -0.812 0.000 0.935 415 E CA -1.045 55.101 56.400 -0.423 0.000 0.784 415 E CB 2.427 32.050 29.700 -0.127 0.000 1.301 415 E HN 0.284 nan 8.360 nan 0.000 0.454 416 F N 0.357 120.285 119.950 -0.035 0.000 2.458 416 F HA 0.535 5.062 4.527 0.000 0.000 0.330 416 F C 0.164 175.950 175.800 -0.022 0.000 1.082 416 F CA -0.854 57.102 58.000 -0.074 0.000 0.995 416 F CB 2.061 41.018 39.000 -0.071 0.000 1.170 416 F HN 0.404 nan 8.300 nan 0.000 0.478 417 V N -0.420 119.566 119.914 0.119 0.000 3.007 417 V HA 0.578 4.698 4.120 0.000 0.000 0.311 417 V C -1.292 174.864 176.094 0.102 0.000 1.120 417 V CA -0.850 61.506 62.300 0.093 0.000 0.980 417 V CB 1.947 33.804 31.823 0.056 0.000 1.033 417 V HN 0.895 nan 8.190 nan 0.000 0.429 418 N N 1.242 119.998 118.700 0.092 0.000 2.791 418 N HA 0.351 5.091 4.740 0.000 0.000 0.265 418 N C -0.730 174.830 175.510 0.082 0.000 1.580 418 N CA -0.089 53.012 53.050 0.085 0.000 0.809 418 N CB 0.773 39.307 38.487 0.077 0.000 1.178 418 N HN 1.057 nan 8.380 nan 0.000 0.499 419 T N 1.217 115.825 114.554 0.090 0.000 2.756 419 T HA 0.482 4.832 4.350 0.000 0.000 0.290 419 T C -2.267 172.489 174.700 0.094 0.000 0.985 419 T CA -1.369 60.793 62.100 0.103 0.000 0.955 419 T CB 0.879 69.826 68.868 0.132 0.000 0.930 419 T HN 0.167 nan 8.240 nan 0.000 0.451 420 P HA 0.276 nan 4.420 nan 0.000 0.274 420 P C -2.315 175.029 177.300 0.073 0.000 1.260 420 P CA -1.402 61.740 63.100 0.069 0.000 0.793 420 P CB 0.071 31.809 31.700 0.064 0.000 1.048 421 P HA 0.005 nan 4.420 nan 0.000 0.237 421 P C 0.451 177.776 177.300 0.042 0.000 1.701 421 P CA 0.049 63.161 63.100 0.021 0.000 0.955 421 P CB -0.544 31.149 31.700 -0.011 0.000 1.937 422 L N -0.029 121.253 121.223 0.099 0.000 2.013 422 L HA -0.213 4.127 4.340 0.000 0.000 0.239 422 L C 1.186 178.126 176.870 0.115 0.000 1.100 422 L CA 1.799 56.741 54.840 0.170 0.000 0.826 422 L CB -2.008 40.281 42.059 0.383 0.000 0.921 422 L HN -0.020 nan 8.230 nan 0.000 0.445 423 V N -1.216 118.712 119.914 0.023 0.000 2.789 423 V HA 0.301 4.421 4.120 0.000 0.000 0.311 423 V C 0.190 176.146 176.094 -0.230 0.000 1.073 423 V CA -1.019 61.237 62.300 -0.073 0.000 0.921 423 V CB 1.781 33.589 31.823 -0.026 0.000 1.009 423 V HN 0.235 nan 8.190 nan 0.000 0.426 424 K N 2.672 122.987 120.400 -0.141 0.000 3.233 424 K HA 0.103 4.423 4.320 0.000 0.000 0.283 424 K C 1.281 177.729 176.600 -0.254 0.000 1.209 424 K CA -0.162 56.060 56.287 -0.109 0.000 1.197 424 K CB -0.150 32.371 32.500 0.035 0.000 1.431 424 K HN 0.576 nan 8.250 nan 0.000 0.326 425 L N -0.190 120.687 121.223 -0.577 0.000 2.151 425 L HA -0.180 4.160 4.340 0.000 0.000 0.215 425 L C 0.256 176.540 176.870 -0.977 0.000 1.084 425 L CA 1.882 56.142 54.840 -0.967 0.000 0.764 425 L CB -0.161 40.897 42.059 -1.670 0.000 0.891 425 L HN 0.417 nan 8.230 nan 0.000 0.435 426 W N -1.415 119.795 121.300 -0.150 0.000 1.788 426 W HA 0.423 5.083 4.660 0.000 0.000 0.318 426 W C -0.351 176.227 176.519 0.100 0.000 0.785 426 W CA -0.642 56.679 57.345 -0.040 0.000 2.625 426 W CB 0.006 29.430 29.460 -0.059 0.000 2.210 426 W HN -0.085 nan 8.180 nan 0.000 0.591 427 Y N 0.283 120.594 120.300 0.019 0.000 2.764 427 Y HA 0.418 4.968 4.550 0.000 0.000 0.331 427 Y C -0.074 175.818 175.900 -0.014 0.000 1.280 427 Y CA -1.462 56.646 58.100 0.014 0.000 1.065 427 Y CB 0.926 39.380 38.460 -0.010 0.000 1.319 427 Y HN 0.056 nan 8.280 nan 0.000 0.453 428 Q N 0.747 119.874 119.800 -1.123 0.000 3.198 428 Q HA 0.803 5.143 4.340 0.000 0.000 0.224 428 Q C -1.604 173.985 176.000 -0.685 0.000 1.112 428 Q CA -0.918 54.416 55.803 -0.781 0.000 0.592 428 Q CB 2.379 30.750 28.738 -0.612 0.000 4.128 428 Q HN 0.611 nan 8.270 nan 0.000 0.328 429 L N 0.000 120.951 121.223 -0.454 0.000 2.949 429 L HA 0.000 4.340 4.340 0.000 0.000 0.249 429 L CA 0.000 54.694 54.840 -0.244 0.000 0.813 429 L CB 0.000 41.962 42.059 -0.161 0.000 0.961 429 L HN 0.000 nan 8.230 nan 0.000 0.502