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 2r3p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGXKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.214 55.300 -0.143 0.000 0.988 1 M CB 0.000 32.332 32.600 -0.446 0.000 1.302 2 E N -0.165 120.000 120.200 -0.058 0.000 2.401 2 E HA -0.114 4.238 4.350 0.004 0.000 0.199 2 E C 0.419 176.960 176.600 -0.099 0.000 1.023 2 E CA 1.069 57.431 56.400 -0.064 0.000 0.859 2 E CB -0.604 29.061 29.700 -0.059 0.000 0.780 2 E HN 0.610 nan 8.360 nan 0.000 0.523 3 N N -0.133 118.477 118.700 -0.151 0.000 2.461 3 N HA 0.067 4.810 4.740 0.004 0.000 0.188 3 N C -0.614 174.517 175.510 -0.631 0.000 1.134 3 N CA 0.356 53.178 53.050 -0.380 0.000 0.878 3 N CB 0.145 38.337 38.487 -0.492 0.000 0.972 3 N HN 0.089 nan 8.380 nan 0.000 0.456 4 F N 0.298 120.185 119.950 -0.104 0.000 2.563 4 F HA 0.320 4.849 4.527 0.004 0.000 0.316 4 F C 0.376 176.117 175.800 -0.099 0.000 1.076 4 F CA -1.065 56.876 58.000 -0.099 0.000 0.921 4 F CB 1.681 40.611 39.000 -0.116 0.000 1.209 4 F HN -0.240 nan 8.300 nan 0.000 0.462 5 Q N 3.427 123.296 119.800 0.115 0.000 2.333 5 Q HA 0.382 4.725 4.340 0.004 0.000 0.265 5 Q C -1.314 174.715 176.000 0.047 0.000 0.989 5 Q CA -0.870 54.958 55.803 0.042 0.000 0.842 5 Q CB 1.351 30.096 28.738 0.012 0.000 1.262 5 Q HN 0.609 nan 8.270 nan 0.000 0.451 6 K N 2.765 123.170 120.400 0.008 0.000 2.379 6 K HA 0.093 4.415 4.320 0.004 0.000 0.284 6 K C 0.410 177.051 176.600 0.068 0.000 1.044 6 K CA -0.240 56.062 56.287 0.025 0.000 0.974 6 K CB 1.305 33.766 32.500 -0.064 0.000 0.962 6 K HN 0.533 nan 8.250 nan 0.000 0.474 7 V N 2.640 122.602 119.914 0.080 0.000 2.374 7 V HA -0.070 4.052 4.120 0.004 0.000 0.241 7 V C 0.446 176.589 176.094 0.081 0.000 1.034 7 V CA 1.110 63.438 62.300 0.047 0.000 1.037 7 V CB -0.292 31.521 31.823 -0.016 0.000 0.682 7 V HN 0.955 nan 8.190 nan 0.000 0.463 8 E N -0.585 119.690 120.200 0.124 0.000 2.396 8 E HA 0.264 4.616 4.350 0.004 0.000 0.280 8 E C -1.118 175.502 176.600 0.033 0.000 1.065 8 E CA -0.836 55.623 56.400 0.099 0.000 0.831 8 E CB 1.425 31.149 29.700 0.040 0.000 1.272 8 E HN 0.024 nan 8.360 nan 0.000 0.443 9 K N 2.727 123.031 120.400 -0.159 0.000 2.297 9 K HA 0.229 4.552 4.320 0.004 0.000 0.286 9 K C 0.808 177.268 176.600 -0.232 0.000 1.053 9 K CA -0.200 55.759 56.287 -0.547 0.000 0.940 9 K CB 0.451 32.627 32.500 -0.540 0.000 1.019 9 K HN 0.633 nan 8.250 nan 0.000 0.475 10 I N 0.307 120.765 120.570 -0.186 0.000 3.968 10 I HA 0.368 4.540 4.170 0.004 0.000 0.328 10 I C 0.563 176.646 176.117 -0.058 0.000 1.290 10 I CA -0.407 60.862 61.300 -0.051 0.000 1.163 10 I CB 0.621 38.655 38.000 0.056 0.000 1.024 10 I HN 0.644 nan 8.210 nan 0.000 0.413 11 G N 1.040 109.780 108.800 -0.099 0.000 2.321 11 G HA2 0.234 4.196 3.960 0.004 0.000 0.298 11 G HA3 0.234 4.196 3.960 0.004 0.000 0.298 11 G C -1.885 173.003 174.900 -0.021 0.000 1.385 11 G CA -0.817 44.251 45.100 -0.052 0.000 0.856 11 G HN 0.200 nan 8.290 nan 0.000 0.584 12 E N 0.036 120.260 120.200 0.040 0.000 2.141 12 E HA 0.516 4.868 4.350 0.004 0.000 0.259 12 E C 0.643 177.342 176.600 0.165 0.000 0.883 12 E CA -0.535 55.982 56.400 0.195 0.000 0.744 12 E CB 1.832 31.638 29.700 0.177 0.000 1.150 12 E HN 0.748 nan 8.360 nan 0.000 0.420 13 G N 1.288 110.155 108.800 0.111 0.000 2.535 13 G HA2 0.031 3.993 3.960 0.004 0.000 0.282 13 G HA3 0.031 3.993 3.960 0.004 0.000 0.282 13 G C 0.913 175.813 174.900 -0.001 0.000 1.350 13 G CA -0.267 44.840 45.100 0.011 0.000 1.039 13 G HN 0.401 nan 8.290 nan 0.000 0.509 14 T N -0.529 113.897 114.554 -0.212 0.000 2.708 14 T HA -0.151 4.201 4.350 0.004 0.000 0.266 14 T C 1.913 176.373 174.700 -0.399 0.000 1.037 14 T CA 1.868 63.726 62.100 -0.404 0.000 1.146 14 T CB -0.336 68.055 68.868 -0.794 0.000 0.865 14 T HN 0.468 nan 8.240 nan 0.000 0.435 15 Y N 1.329 121.600 120.300 -0.048 0.000 2.510 15 Y HA 0.495 5.048 4.550 0.004 0.000 0.273 15 Y C 1.563 177.209 175.900 -0.423 0.000 1.119 15 Y CA -0.240 57.750 58.100 -0.184 0.000 1.286 15 Y CB 0.052 38.362 38.460 -0.250 0.000 1.061 15 Y HN 0.409 nan 8.280 nan 0.000 0.542 16 G N -0.959 107.516 108.800 -0.541 0.000 2.321 16 G HA2 0.277 4.239 3.960 0.004 0.000 0.296 16 G HA3 0.277 4.239 3.960 0.004 0.000 0.296 16 G C -1.766 172.665 174.900 -0.781 0.000 1.287 16 G CA -0.641 43.758 45.100 -1.169 0.000 0.846 16 G HN -0.099 nan 8.290 nan 0.000 0.508 17 V N -0.420 119.192 119.914 -0.503 0.000 2.811 17 V HA 0.560 4.682 4.120 0.004 0.000 0.302 17 V C 0.061 176.181 176.094 0.044 0.000 1.063 17 V CA -0.142 62.131 62.300 -0.046 0.000 1.088 17 V CB 1.247 33.173 31.823 0.171 0.000 0.982 17 V HN 0.796 nan 8.190 nan 0.000 0.485 18 V N 7.089 127.000 119.914 -0.004 0.000 2.495 18 V HA 0.515 4.637 4.120 0.004 0.000 0.298 18 V C -0.968 175.109 176.094 -0.029 0.000 1.031 18 V CA -0.597 61.737 62.300 0.057 0.000 0.871 18 V CB 1.391 33.227 31.823 0.021 0.000 0.988 18 V HN 0.827 nan 8.190 nan 0.000 0.432 19 Y N 2.223 122.556 120.300 0.055 0.000 2.524 19 Y HA 0.524 5.076 4.550 0.003 0.000 0.344 19 Y C 0.203 176.134 175.900 0.051 0.000 1.012 19 Y CA -0.930 57.197 58.100 0.046 0.000 1.068 19 Y CB 2.015 40.488 38.460 0.021 0.000 1.249 19 Y HN 0.518 nan 8.280 nan 0.000 0.468 20 K N 1.986 122.488 120.400 0.171 0.000 2.201 20 K HA 0.833 5.156 4.320 0.004 0.000 0.278 20 K C -1.214 175.393 176.600 0.011 0.000 1.027 20 K CA -0.245 56.045 56.287 0.005 0.000 0.909 20 K CB 0.610 33.015 32.500 -0.158 0.000 1.062 20 K HN 0.793 nan 8.250 nan 0.000 0.465 21 A N 3.952 126.750 122.820 -0.036 0.000 2.566 21 A HA 0.585 4.907 4.320 0.004 0.000 0.292 21 A C -1.480 176.132 177.584 0.048 0.000 1.112 21 A CA -0.919 51.132 52.037 0.023 0.000 0.707 21 A CB 1.574 20.590 19.000 0.026 0.000 1.302 21 A HN 0.809 nan 8.150 nan 0.000 0.409 22 R N 1.234 121.800 120.500 0.110 0.000 2.480 22 R HA 0.282 4.624 4.340 0.004 0.000 0.306 22 R C -0.841 175.543 176.300 0.141 0.000 0.958 22 R CA -0.661 55.496 56.100 0.096 0.000 0.861 22 R CB 0.988 31.299 30.300 0.018 0.000 1.171 22 R HN 0.831 nan 8.270 nan 0.000 0.445 23 N N 3.700 122.458 118.700 0.098 0.000 2.427 23 N HA -0.051 4.691 4.740 0.004 0.000 0.269 23 N C 0.136 175.535 175.510 -0.186 0.000 1.235 23 N CA 0.576 53.511 53.050 -0.192 0.000 0.934 23 N CB 0.937 39.337 38.487 -0.144 0.000 1.121 23 N HN 0.631 nan 8.380 nan 0.000 0.480 24 K N 2.888 123.140 120.400 -0.246 0.000 2.442 24 K HA -0.077 4.245 4.320 0.004 0.000 0.199 24 K C 1.061 177.578 176.600 -0.138 0.000 1.044 24 K CA 0.899 57.093 56.287 -0.155 0.000 0.941 24 K CB 0.345 32.754 32.500 -0.151 0.000 0.759 24 K HN 0.567 nan 8.250 nan 0.000 0.472 25 L N -1.316 119.806 121.223 -0.170 0.000 2.639 25 L HA -0.032 4.310 4.340 0.004 0.000 0.183 25 L C 2.443 179.261 176.870 -0.086 0.000 1.308 25 L CA 0.763 55.529 54.840 -0.123 0.000 0.875 25 L CB -0.984 40.991 42.059 -0.139 0.000 1.189 25 L HN 0.112 nan 8.230 nan 0.000 0.523 26 T N -1.740 112.763 114.554 -0.084 0.000 2.946 26 T HA -0.070 4.282 4.350 0.004 0.000 0.271 26 T C 1.484 176.166 174.700 -0.029 0.000 1.104 26 T CA 0.997 63.070 62.100 -0.046 0.000 1.114 26 T CB -0.430 68.419 68.868 -0.032 0.000 0.867 26 T HN 0.700 nan 8.240 nan 0.000 0.513 27 G N 0.944 109.722 108.800 -0.037 0.000 2.184 27 G HA2 -0.314 3.649 3.960 0.004 0.000 0.264 27 G HA3 -0.314 3.649 3.960 0.004 0.000 0.264 27 G C -0.136 174.765 174.900 0.002 0.000 0.975 27 G CA 0.347 45.435 45.100 -0.019 0.000 0.642 27 G HN 0.881 nan 8.290 nan 0.000 0.536 28 E N 0.132 120.341 120.200 0.015 0.000 2.452 28 E HA 0.340 4.692 4.350 0.004 0.000 0.261 28 E C 0.210 176.844 176.600 0.056 0.000 0.987 28 E CA -0.208 56.219 56.400 0.046 0.000 0.926 28 E CB 0.562 30.303 29.700 0.068 0.000 0.934 28 E HN 0.135 nan 8.360 nan 0.000 0.452 29 V N 5.996 125.931 119.914 0.036 0.000 2.394 29 V HA 0.333 4.455 4.120 0.004 0.000 0.282 29 V C 0.107 176.213 176.094 0.021 0.000 1.031 29 V CA -0.264 62.017 62.300 -0.032 0.000 0.881 29 V CB 1.030 32.777 31.823 -0.127 0.000 0.982 29 V HN 0.558 nan 8.190 nan 0.000 0.451 30 V N 2.496 122.421 119.914 0.020 0.000 3.167 30 V HA 1.029 5.151 4.120 0.004 0.000 0.310 30 V C -0.279 175.900 176.094 0.143 0.000 1.207 30 V CA -1.018 61.356 62.300 0.124 0.000 1.059 30 V CB 2.066 33.959 31.823 0.117 0.000 1.079 30 V HN 0.984 nan 8.190 nan 0.000 0.446 31 A N 1.758 124.733 122.820 0.258 0.000 2.288 31 A HA 0.838 5.160 4.320 0.004 0.000 0.320 31 A C -0.992 176.708 177.584 0.194 0.000 1.217 31 A CA -0.475 51.731 52.037 0.282 0.000 0.840 31 A CB 0.916 20.097 19.000 0.302 0.000 1.179 31 A HN 1.220 nan 8.150 nan 0.000 0.504 32 L N 2.476 123.778 121.223 0.132 0.000 2.280 32 L HA 0.472 4.814 4.340 0.004 0.000 0.287 32 L C 0.074 177.053 176.870 0.182 0.000 1.023 32 L CA -0.104 54.771 54.840 0.058 0.000 0.819 32 L CB 1.171 43.172 42.059 -0.097 0.000 1.212 32 L HN 0.684 nan 8.230 nan 0.000 0.420 33 K N 5.093 125.621 120.400 0.212 0.000 2.240 33 K HA 0.321 4.643 4.320 0.004 0.000 0.271 33 K C -0.615 176.046 176.600 0.103 0.000 1.018 33 K CA -0.657 55.743 56.287 0.188 0.000 0.874 33 K CB 0.833 33.490 32.500 0.262 0.000 1.098 33 K HN 0.442 nan 8.250 nan 0.000 0.458 34 K N 6.447 126.871 120.400 0.039 0.000 2.248 34 K HA 0.193 4.515 4.320 0.004 0.000 0.281 34 K C -0.506 175.941 176.600 -0.254 0.000 1.054 34 K CA -0.580 55.627 56.287 -0.134 0.000 0.903 34 K CB 0.602 33.060 32.500 -0.071 0.000 1.077 34 K HN 0.612 nan 8.250 nan 0.000 0.474 35 I N 4.343 124.692 120.570 -0.367 0.000 2.291 35 I HA 0.330 4.502 4.170 0.004 0.000 0.290 35 I C 0.714 176.596 176.117 -0.392 0.000 1.050 35 I CA 0.198 61.235 61.300 -0.438 0.000 1.245 35 I CB 0.188 37.776 38.000 -0.686 0.000 1.405 35 I HN 0.818 nan 8.210 nan 0.000 0.478 45 P HA 0.296 nan 4.420 nan 0.000 0.267 45 P C 0.847 178.159 177.300 0.021 0.000 1.209 45 P CA 0.135 63.254 63.100 0.032 0.000 0.763 45 P CB 0.884 32.603 31.700 0.032 0.000 0.816 46 S N 1.138 116.854 115.700 0.028 0.000 2.402 46 S HA -0.198 4.275 4.470 0.004 0.000 0.233 46 S C 1.960 176.561 174.600 0.001 0.000 1.030 46 S CA 1.910 60.122 58.200 0.020 0.000 1.003 46 S CB -0.626 62.588 63.200 0.024 0.000 0.813 46 S HN 0.699 nan 8.310 nan 0.000 0.477 47 T N 1.552 116.105 114.554 -0.002 0.000 2.720 47 T HA -0.112 4.240 4.350 0.004 0.000 0.268 47 T C 1.857 176.532 174.700 -0.042 0.000 1.037 47 T CA 1.518 63.607 62.100 -0.017 0.000 1.144 47 T CB -0.407 68.455 68.868 -0.011 0.000 0.864 47 T HN 0.439 nan 8.240 nan 0.000 0.444 48 A N 1.466 124.266 122.820 -0.033 0.000 1.872 48 A HA 0.079 4.401 4.320 0.004 0.000 0.214 48 A C 2.269 179.813 177.584 -0.067 0.000 1.187 48 A CA 1.194 53.193 52.037 -0.063 0.000 0.614 48 A CB -0.603 18.436 19.000 0.065 0.000 0.826 48 A HN 0.517 nan 8.150 nan 0.000 0.442 49 I N 0.329 120.874 120.570 -0.042 0.000 2.118 49 I HA -0.263 3.909 4.170 0.004 0.000 0.241 49 I C 2.584 178.678 176.117 -0.038 0.000 1.070 49 I CA 1.682 62.956 61.300 -0.042 0.000 1.327 49 I CB -1.377 36.611 38.000 -0.020 0.000 1.034 49 I HN 0.384 nan 8.210 nan 0.000 0.405 50 R N 0.201 120.681 120.500 -0.033 0.000 2.075 50 R HA -0.201 4.141 4.340 0.004 0.000 0.232 50 R C 2.170 178.440 176.300 -0.050 0.000 1.126 50 R CA 1.344 57.425 56.100 -0.032 0.000 0.963 50 R CB -0.353 29.933 30.300 -0.022 0.000 0.858 50 R HN 0.311 nan 8.270 nan 0.000 0.435 51 E N 1.278 121.432 120.200 -0.077 0.000 2.051 51 E HA -0.135 4.217 4.350 0.004 0.000 0.192 51 E C 1.858 178.392 176.600 -0.111 0.000 0.991 51 E CA 1.109 57.448 56.400 -0.101 0.000 0.799 51 E CB -0.049 29.561 29.700 -0.149 0.000 0.748 51 E HN 0.103 nan 8.360 nan 0.000 0.449 52 I N 0.604 121.094 120.570 -0.133 0.000 2.286 52 I HA -0.199 3.973 4.170 0.004 0.000 0.248 52 I C 2.180 178.261 176.117 -0.059 0.000 1.115 52 I CA 1.167 62.404 61.300 -0.106 0.000 1.392 52 I CB -1.177 36.779 38.000 -0.074 0.000 1.065 52 I HN 0.086 nan 8.210 nan 0.000 0.418 53 S N 1.089 116.760 115.700 -0.048 0.000 2.400 53 S HA -0.095 4.377 4.470 0.004 0.000 0.232 53 S C 2.049 176.630 174.600 -0.032 0.000 1.025 53 S CA 1.024 59.204 58.200 -0.033 0.000 0.993 53 S CB -0.261 62.925 63.200 -0.022 0.000 0.808 53 S HN 0.407 nan 8.310 nan 0.000 0.478 54 L N 0.826 122.028 121.223 -0.036 0.000 2.217 54 L HA -0.004 4.338 4.340 0.004 0.000 0.211 54 L C 1.995 178.845 176.870 -0.033 0.000 1.107 54 L CA 0.775 55.595 54.840 -0.034 0.000 0.783 54 L CB -0.682 41.356 42.059 -0.035 0.000 0.919 54 L HN 0.290 nan 8.230 nan 0.000 0.442 55 L N -0.033 121.174 121.223 -0.027 0.000 2.201 55 L HA -0.164 4.178 4.340 0.004 0.000 0.212 55 L C 2.430 179.300 176.870 0.001 0.000 1.105 55 L CA 1.090 55.929 54.840 -0.002 0.000 0.775 55 L CB -0.467 41.606 42.059 0.024 0.000 0.913 55 L HN 0.251 nan 8.230 nan 0.000 0.440 56 K N 0.073 120.462 120.400 -0.019 0.000 2.280 56 K HA -0.139 4.183 4.320 0.004 0.000 0.202 56 K C 1.598 178.191 176.600 -0.011 0.000 1.047 56 K CA 0.932 57.206 56.287 -0.021 0.000 0.942 56 K CB 0.037 32.518 32.500 -0.032 0.000 0.739 56 K HN 0.432 nan 8.250 nan 0.000 0.457 57 E N 0.346 120.537 120.200 -0.016 0.000 2.400 57 E HA -0.032 4.321 4.350 0.004 0.000 0.195 57 E C 0.182 176.777 176.600 -0.008 0.000 1.012 57 E CA -0.007 56.384 56.400 -0.016 0.000 0.875 57 E CB 0.261 29.943 29.700 -0.029 0.000 0.859 57 E HN 0.058 nan 8.360 nan 0.000 0.498 58 L N 3.188 124.408 121.223 -0.005 0.000 2.416 58 L HA 0.085 4.427 4.340 0.004 0.000 0.243 58 L C -0.817 176.152 176.870 0.165 0.000 1.373 58 L CA 0.085 54.962 54.840 0.063 0.000 1.227 58 L CB -0.518 41.535 42.059 -0.010 0.000 1.428 58 L HN -0.143 nan 8.230 nan 0.000 0.425 59 N N 2.268 121.030 118.700 0.103 0.000 2.438 59 N HA 0.366 5.109 4.740 0.004 0.000 0.282 59 N C -0.953 174.350 175.510 -0.344 0.000 1.037 59 N CA -0.311 52.705 53.050 -0.057 0.000 0.942 59 N CB 1.143 39.599 38.487 -0.052 0.000 1.136 59 N HN 0.446 nan 8.380 nan 0.000 0.481 60 H N 1.427 120.229 119.070 -0.447 0.000 3.079 60 H HA 0.206 4.764 4.556 0.003 0.000 0.356 60 H C -2.270 172.878 175.328 -0.299 0.000 1.221 60 H CA -1.062 54.626 56.048 -0.599 0.000 1.185 60 H CB 2.434 31.626 29.762 -0.950 0.000 1.882 60 H HN 0.163 nan 8.280 nan 0.000 0.543 61 P HA -0.021 nan 4.420 nan 0.000 0.222 61 P C 0.001 177.272 177.300 -0.049 0.000 1.147 61 P CA 1.222 64.163 63.100 -0.265 0.000 0.790 61 P CB 0.249 31.739 31.700 -0.350 0.000 0.780 62 N N -1.090 117.728 118.700 0.198 0.000 2.273 62 N HA 0.125 4.867 4.740 0.004 0.000 0.231 62 N C -0.499 175.055 175.510 0.073 0.000 1.134 62 N CA -0.017 53.110 53.050 0.128 0.000 0.856 62 N CB 0.314 38.870 38.487 0.114 0.000 1.068 62 N HN 0.017 nan 8.380 nan 0.000 0.510 63 I N 1.214 121.823 120.570 0.065 0.000 2.466 63 I HA 0.237 4.409 4.170 0.004 0.000 0.289 63 I C 0.066 176.221 176.117 0.063 0.000 1.026 63 I CA -1.020 60.310 61.300 0.051 0.000 1.078 63 I CB 1.679 39.677 38.000 -0.002 0.000 1.249 63 I HN -0.245 nan 8.210 nan 0.000 0.429 64 V N 6.264 126.225 119.914 0.078 0.000 2.509 64 V HA -0.054 4.068 4.120 0.004 0.000 0.297 64 V C 1.004 177.215 176.094 0.195 0.000 1.014 64 V CA -0.061 62.291 62.300 0.086 0.000 1.127 64 V CB 0.029 31.854 31.823 0.004 0.000 0.925 64 V HN 0.667 nan 8.190 nan 0.000 0.480 65 K N 4.476 124.977 120.400 0.168 0.000 2.416 65 K HA 0.148 4.470 4.320 0.004 0.000 0.283 65 K C -0.448 176.298 176.600 0.242 0.000 1.037 65 K CA -0.638 55.745 56.287 0.161 0.000 0.995 65 K CB 0.447 32.998 32.500 0.085 0.000 0.938 65 K HN 0.509 nan 8.250 nan 0.000 0.475 66 L N 7.054 128.357 121.223 0.133 0.000 2.283 66 L HA 0.147 4.490 4.340 0.004 0.000 0.287 66 L C 0.372 177.163 176.870 -0.133 0.000 1.073 66 L CA 0.304 55.049 54.840 -0.159 0.000 0.822 66 L CB 0.563 42.519 42.059 -0.171 0.000 1.186 66 L HN 0.810 nan 8.230 nan 0.000 0.436 67 L N 3.016 124.151 121.223 -0.147 0.000 2.068 67 L HA 0.212 4.554 4.340 0.004 0.000 0.204 67 L C 0.280 177.111 176.870 -0.065 0.000 1.076 67 L CA 0.653 55.459 54.840 -0.057 0.000 0.753 67 L CB -0.146 41.915 42.059 0.004 0.000 0.910 67 L HN 0.599 nan 8.230 nan 0.000 0.439 68 D N -1.919 118.414 120.400 -0.112 0.000 2.622 68 D HA 0.407 5.049 4.640 0.004 0.000 0.255 68 D C -1.393 174.849 176.300 -0.096 0.000 1.246 68 D CA -0.252 53.710 54.000 -0.063 0.000 0.795 68 D CB 3.570 44.380 40.800 0.018 0.000 1.369 68 D HN -0.365 nan 8.370 nan 0.000 0.425 69 V N 1.631 121.523 119.914 -0.037 0.000 2.487 69 V HA 0.514 4.636 4.120 0.004 0.000 0.298 69 V C -0.213 175.913 176.094 0.054 0.000 1.028 69 V CA -0.565 61.726 62.300 -0.015 0.000 0.860 69 V CB 1.719 33.530 31.823 -0.020 0.000 0.991 69 V HN 0.362 nan 8.190 nan 0.000 0.427 70 I N 4.526 125.159 120.570 0.106 0.000 2.411 70 I HA 0.407 4.579 4.170 0.004 0.000 0.284 70 I C -0.874 175.406 176.117 0.271 0.000 1.012 70 I CA -0.494 60.916 61.300 0.183 0.000 1.119 70 I CB 1.329 39.444 38.000 0.192 0.000 1.261 70 I HN 0.589 nan 8.210 nan 0.000 0.448 71 H N 5.481 124.610 119.070 0.097 0.000 2.595 71 H HA 0.617 5.175 4.556 0.003 0.000 0.313 71 H C -0.932 174.445 175.328 0.082 0.000 1.023 71 H CA -0.663 55.427 56.048 0.070 0.000 1.218 71 H CB 0.995 30.778 29.762 0.034 0.000 1.403 71 H HN 0.652 nan 8.280 nan 0.000 0.477 72 T N 1.433 116.079 114.554 0.153 0.000 2.956 72 T HA 0.291 4.643 4.350 0.004 0.000 0.312 72 T C -0.206 174.506 174.700 0.020 0.000 1.151 72 T CA -1.010 61.112 62.100 0.038 0.000 1.024 72 T CB 1.561 70.494 68.868 0.108 0.000 1.140 72 T HN 0.622 nan 8.240 nan 0.000 0.473 73 E N 1.604 121.780 120.200 -0.040 0.000 2.539 73 E HA -0.297 4.055 4.350 0.004 0.000 0.253 73 E C -0.080 176.502 176.600 -0.031 0.000 1.145 73 E CA 0.469 56.856 56.400 -0.022 0.000 0.738 73 E CB -1.499 28.217 29.700 0.026 0.000 1.308 73 E HN 0.798 nan 8.360 nan 0.000 0.409 74 N N -0.905 117.726 118.700 -0.114 0.000 2.829 74 N HA -0.150 4.592 4.740 0.004 0.000 0.250 74 N C -0.346 175.243 175.510 0.132 0.000 1.090 74 N CA 1.706 54.742 53.050 -0.024 0.000 0.781 74 N CB -0.624 37.866 38.487 0.005 0.000 1.124 74 N HN 0.432 nan 8.380 nan 0.000 0.559 75 K N 0.125 120.598 120.400 0.121 0.000 2.208 75 K HA 0.597 4.919 4.320 0.004 0.000 0.247 75 K C -0.692 175.924 176.600 0.026 0.000 0.953 75 K CA -0.704 55.583 56.287 0.001 0.000 0.837 75 K CB 1.609 34.062 32.500 -0.080 0.000 1.131 75 K HN -0.016 nan 8.250 nan 0.000 0.431 76 L N 3.311 124.341 121.223 -0.323 0.000 2.349 76 L HA 0.436 4.778 4.340 0.004 0.000 0.278 76 L C -1.860 174.708 176.870 -0.503 0.000 0.996 76 L CA -0.322 54.336 54.840 -0.304 0.000 0.825 76 L CB 0.939 42.801 42.059 -0.328 0.000 1.243 76 L HN 0.506 nan 8.230 nan 0.000 0.412 77 Y N 5.145 125.418 120.300 -0.045 0.000 2.350 77 Y HA 0.604 5.156 4.550 0.003 0.000 0.338 77 Y C -0.569 175.280 175.900 -0.086 0.000 0.961 77 Y CA -0.799 57.260 58.100 -0.069 0.000 1.100 77 Y CB 1.648 40.060 38.460 -0.081 0.000 1.179 77 Y HN 0.326 nan 8.280 nan 0.000 0.454 78 L N 4.409 125.663 121.223 0.051 0.000 2.296 78 L HA 0.633 4.975 4.340 0.004 0.000 0.286 78 L C -0.804 175.974 176.870 -0.153 0.000 1.023 78 L CA -1.146 53.636 54.840 -0.097 0.000 0.812 78 L CB 1.390 43.420 42.059 -0.048 0.000 1.223 78 L HN 0.349 nan 8.230 nan 0.000 0.421 79 V N 3.668 123.407 119.914 -0.291 0.000 2.370 79 V HA 0.446 4.568 4.120 0.004 0.000 0.283 79 V C -0.336 175.595 176.094 -0.272 0.000 1.023 79 V CA -0.292 61.877 62.300 -0.218 0.000 0.857 79 V CB 1.107 32.823 31.823 -0.178 0.000 0.985 79 V HN 0.404 nan 8.190 nan 0.000 0.443 80 F N 1.503 121.466 119.950 0.021 0.000 2.598 80 F HA 0.468 4.998 4.527 0.003 0.000 0.327 80 F C 0.581 176.423 175.800 0.070 0.000 1.057 80 F CA -0.954 57.075 58.000 0.048 0.000 0.957 80 F CB 1.363 40.394 39.000 0.052 0.000 1.278 80 F HN 0.553 nan 8.300 nan 0.000 0.484 81 E N 1.364 121.745 120.200 0.303 0.000 2.413 81 E HA 0.052 4.404 4.350 0.004 0.000 0.263 81 E C -1.461 175.264 176.600 0.209 0.000 1.015 81 E CA -0.247 56.276 56.400 0.205 0.000 0.916 81 E CB 0.630 30.415 29.700 0.142 0.000 0.947 81 E HN 0.470 nan 8.360 nan 0.000 0.440 82 F N 4.580 124.551 119.950 0.035 0.000 2.408 82 F HA 0.417 4.946 4.527 0.002 0.000 0.344 82 F C -1.340 174.416 175.800 -0.072 0.000 1.112 82 F CA -0.689 57.291 58.000 -0.034 0.000 1.096 82 F CB 0.676 39.630 39.000 -0.077 0.000 1.129 82 F HN 0.396 nan 8.300 nan 0.000 0.486 83 L N 6.041 126.715 121.223 -0.915 0.000 2.362 83 L HA 0.331 4.673 4.340 0.004 0.000 0.271 83 L C 0.372 176.619 176.870 -1.038 0.000 1.002 83 L CA -0.412 54.027 54.840 -0.668 0.000 0.818 83 L CB 1.890 43.746 42.059 -0.338 0.000 1.298 83 L HN 0.652 nan 8.230 nan 0.000 0.420 84 H N -0.183 118.590 119.070 -0.495 0.000 2.495 84 H HA 0.101 4.658 4.556 0.003 0.000 0.287 84 H C 0.123 175.343 175.328 -0.180 0.000 1.033 84 H CA 0.824 56.714 56.048 -0.264 0.000 1.307 84 H CB 0.336 30.095 29.762 -0.006 0.000 1.401 84 H HN 0.505 nan 8.280 nan 0.000 0.555 85 Q N 0.344 120.090 119.800 -0.091 0.000 2.462 85 Q HA 0.230 4.572 4.340 0.004 0.000 0.285 85 Q C -1.682 174.255 176.000 -0.105 0.000 1.035 85 Q CA -1.027 54.742 55.803 -0.058 0.000 0.799 85 Q CB 2.034 30.772 28.738 -0.000 0.000 1.452 85 Q HN 0.290 nan 8.270 nan 0.000 0.404 86 D N 0.603 120.966 120.400 -0.062 0.000 2.392 86 D HA 0.215 4.858 4.640 0.004 0.000 0.246 86 D C 0.376 176.670 176.300 -0.010 0.000 1.013 86 D CA -0.747 53.207 54.000 -0.075 0.000 0.993 86 D CB 0.896 41.651 40.800 -0.075 0.000 1.219 86 D HN 0.452 nan 8.370 nan 0.000 0.538 87 L N 0.421 121.624 121.223 -0.033 0.000 2.141 87 L HA -0.009 4.333 4.340 0.004 0.000 0.209 87 L C 2.033 178.977 176.870 0.123 0.000 1.094 87 L CA 1.737 56.614 54.840 0.061 0.000 0.763 87 L CB -0.665 41.387 42.059 -0.011 0.000 0.908 87 L HN 0.649 nan 8.230 nan 0.000 0.437 88 K N -0.306 120.128 120.400 0.057 0.000 2.002 88 K HA -0.261 4.061 4.320 0.004 0.000 0.209 88 K C 2.322 178.973 176.600 0.084 0.000 1.048 88 K CA 1.805 58.131 56.287 0.065 0.000 0.930 88 K CB -0.195 32.322 32.500 0.028 0.000 0.714 88 K HN 0.278 nan 8.250 nan 0.000 0.438 89 K N -0.243 120.208 120.400 0.084 0.000 2.057 89 K HA -0.183 4.140 4.320 0.004 0.000 0.207 89 K C 2.090 178.776 176.600 0.142 0.000 1.049 89 K CA 1.418 57.761 56.287 0.093 0.000 0.931 89 K CB -0.257 32.291 32.500 0.081 0.000 0.714 89 K HN 0.140 nan 8.250 nan 0.000 0.440 90 F N 1.608 121.576 119.950 0.030 0.000 2.134 90 F HA -0.137 4.392 4.527 0.003 0.000 0.299 90 F C 2.097 177.939 175.800 0.069 0.000 1.097 90 F CA 1.481 59.515 58.000 0.055 0.000 1.264 90 F CB -0.133 38.913 39.000 0.077 0.000 1.001 90 F HN 0.009 nan 8.300 nan 0.000 0.479 91 M N -0.419 119.216 119.600 0.059 0.000 2.175 91 M HA -0.189 4.294 4.480 0.004 0.000 0.264 91 M C 1.702 177.969 176.300 -0.055 0.000 1.063 91 M CA 1.600 56.883 55.300 -0.029 0.000 1.119 91 M CB -0.549 32.096 32.600 0.075 0.000 1.377 91 M HN 0.001 nan 8.290 nan 0.000 0.415 92 D N 0.670 121.066 120.400 -0.005 0.000 2.117 92 D HA -0.089 4.553 4.640 0.004 0.000 0.197 92 D C 1.896 178.174 176.300 -0.037 0.000 0.987 92 D CA 1.566 55.564 54.000 -0.003 0.000 0.829 92 D CB -0.126 40.689 40.800 0.024 0.000 0.961 92 D HN 0.314 nan 8.370 nan 0.000 0.460 93 A N -0.035 122.749 122.820 -0.059 0.000 2.015 93 A HA -0.052 4.270 4.320 0.004 0.000 0.219 93 A C 2.022 179.522 177.584 -0.141 0.000 1.163 93 A CA 1.137 53.129 52.037 -0.074 0.000 0.646 93 A CB -0.034 18.944 19.000 -0.038 0.000 0.806 93 A HN 0.122 nan 8.150 nan 0.000 0.448 94 S N -0.441 115.114 115.700 -0.241 0.000 2.572 94 S HA 0.411 4.883 4.470 0.004 0.000 0.228 94 S C 1.713 176.233 174.600 -0.133 0.000 0.963 94 S CA 0.294 58.347 58.200 -0.245 0.000 0.939 94 S CB 0.254 63.192 63.200 -0.437 0.000 0.804 94 S HN 0.707 nan 8.310 nan 0.000 0.480 95 A N 2.092 124.858 122.820 -0.090 0.000 1.908 95 A HA -0.066 4.256 4.320 0.004 0.000 0.218 95 A C 1.963 179.521 177.584 -0.043 0.000 1.181 95 A CA 1.164 53.169 52.037 -0.052 0.000 0.627 95 A CB -0.577 18.404 19.000 -0.032 0.000 0.818 95 A HN 0.482 nan 8.150 nan 0.000 0.445 96 L N -1.439 119.759 121.223 -0.042 0.000 2.056 96 L HA -0.111 4.231 4.340 0.004 0.000 0.207 96 L C 2.621 179.472 176.870 -0.033 0.000 1.078 96 L CA 2.163 56.984 54.840 -0.032 0.000 0.749 96 L CB -0.706 41.338 42.059 -0.025 0.000 0.901 96 L HN 0.551 nan 8.230 nan 0.000 0.433 97 T N -1.728 112.802 114.554 -0.040 0.000 2.975 97 T HA 0.322 4.674 4.350 0.004 0.000 0.257 97 T C 0.649 175.328 174.700 -0.036 0.000 1.003 97 T CA 0.602 62.682 62.100 -0.034 0.000 0.932 97 T CB 0.163 69.013 68.868 -0.030 0.000 1.087 97 T HN 0.549 nan 8.240 nan 0.000 0.512 98 G N 1.491 110.261 108.800 -0.051 0.000 2.755 98 G HA2 -0.147 3.815 3.960 0.004 0.000 0.686 98 G HA3 -0.147 3.815 3.960 0.004 0.000 0.686 98 G C -0.542 174.330 174.900 -0.046 0.000 1.427 98 G CA -0.509 44.564 45.100 -0.045 0.000 0.873 98 G HN 0.557 nan 8.290 nan 0.000 0.580 99 I N 2.577 123.129 120.570 -0.030 0.000 2.533 99 I HA 0.170 4.342 4.170 0.004 0.000 0.284 99 I C -1.465 174.675 176.117 0.037 0.000 1.109 99 I CA -1.387 59.920 61.300 0.011 0.000 1.412 99 I CB 0.743 38.806 38.000 0.105 0.000 1.396 99 I HN 0.250 nan 8.210 nan 0.000 0.543 100 P HA -0.062 nan 4.420 nan 0.000 0.265 100 P C 0.581 177.899 177.300 0.030 0.000 1.193 100 P CA -0.272 62.840 63.100 0.021 0.000 0.765 100 P CB 0.615 32.321 31.700 0.010 0.000 0.823 101 L N 7.116 128.362 121.223 0.039 0.000 2.051 101 L HA -0.146 4.197 4.340 0.004 0.000 0.214 101 L C -0.955 175.930 176.870 0.024 0.000 1.076 101 L CA 2.632 57.512 54.840 0.067 0.000 0.758 101 L CB -2.072 40.029 42.059 0.070 0.000 0.890 101 L HN 0.392 nan 8.230 nan 0.000 0.433 102 P HA -0.166 nan 4.420 nan 0.000 0.218 102 P C 1.880 179.130 177.300 -0.083 0.000 1.148 102 P CA 1.134 64.194 63.100 -0.066 0.000 0.822 102 P CB -0.074 31.588 31.700 -0.063 0.000 0.784 103 L N -1.073 120.093 121.223 -0.094 0.000 2.131 103 L HA -0.015 4.327 4.340 0.004 0.000 0.206 103 L C 2.136 178.858 176.870 -0.247 0.000 1.087 103 L CA 1.436 56.132 54.840 -0.240 0.000 0.767 103 L CB -1.074 40.849 42.059 -0.227 0.000 0.917 103 L HN -0.134 nan 8.230 nan 0.000 0.441 104 I N -0.387 120.176 120.570 -0.012 0.000 2.179 104 I HA -0.347 3.825 4.170 0.004 0.000 0.242 104 I C 2.536 178.769 176.117 0.193 0.000 1.088 104 I CA 1.637 63.033 61.300 0.161 0.000 1.357 104 I CB -0.381 37.779 38.000 0.266 0.000 1.051 104 I HN 0.294 nan 8.210 nan 0.000 0.409 105 K N 0.557 121.044 120.400 0.145 0.000 2.063 105 K HA -0.234 4.088 4.320 0.004 0.000 0.208 105 K C 2.360 179.084 176.600 0.206 0.000 1.048 105 K CA 1.940 58.318 56.287 0.151 0.000 0.928 105 K CB -0.140 32.267 32.500 -0.155 0.000 0.713 105 K HN 0.154 nan 8.250 nan 0.000 0.442 106 S N -0.568 115.172 115.700 0.066 0.000 2.368 106 S HA -0.155 4.317 4.470 0.004 0.000 0.225 106 S C 1.922 176.669 174.600 0.246 0.000 1.030 106 S CA 0.957 59.210 58.200 0.088 0.000 0.999 106 S CB -0.386 62.794 63.200 -0.034 0.000 0.844 106 S HN 0.399 nan 8.310 nan 0.000 0.459 107 Y N 1.151 121.514 120.300 0.105 0.000 2.181 107 Y HA 0.010 4.562 4.550 0.004 0.000 0.288 107 Y C 2.321 178.264 175.900 0.072 0.000 1.146 107 Y CA 0.594 58.739 58.100 0.075 0.000 1.164 107 Y CB -1.285 37.223 38.460 0.079 0.000 0.982 107 Y HN 0.305 nan 8.280 nan 0.000 0.515 108 L N -0.866 120.522 121.223 0.275 0.000 2.046 108 L HA -0.216 4.126 4.340 0.004 0.000 0.208 108 L C 2.259 179.189 176.870 0.099 0.000 1.077 108 L CA 1.515 56.450 54.840 0.158 0.000 0.747 108 L CB -1.139 40.972 42.059 0.088 0.000 0.896 108 L HN 0.123 nan 8.230 nan 0.000 0.432 109 F N 0.194 120.084 119.950 -0.100 0.000 2.102 109 F HA -0.266 4.263 4.527 0.003 0.000 0.298 109 F C 2.515 178.172 175.800 -0.239 0.000 1.105 109 F CA 2.056 59.768 58.000 -0.481 0.000 1.239 109 F CB -0.354 38.351 39.000 -0.493 0.000 0.991 109 F HN 0.220 nan 8.300 nan 0.000 0.474 110 Q N 0.029 119.838 119.800 0.016 0.000 2.084 110 Q HA -0.195 4.148 4.340 0.004 0.000 0.202 110 Q C 2.351 178.295 176.000 -0.093 0.000 0.978 110 Q CA 1.908 57.689 55.803 -0.036 0.000 0.844 110 Q CB -0.383 28.404 28.738 0.081 0.000 0.898 110 Q HN 0.467 nan 8.270 nan 0.000 0.426 111 L N 0.257 121.446 121.223 -0.058 0.000 2.083 111 L HA -0.198 4.144 4.340 0.004 0.000 0.209 111 L C 2.265 179.067 176.870 -0.114 0.000 1.083 111 L CA 0.849 55.650 54.840 -0.066 0.000 0.752 111 L CB -0.352 41.688 42.059 -0.033 0.000 0.899 111 L HN 0.248 nan 8.230 nan 0.000 0.433 112 L N -0.854 120.267 121.223 -0.170 0.000 2.141 112 L HA -0.219 4.123 4.340 0.004 0.000 0.209 112 L C 2.690 179.398 176.870 -0.270 0.000 1.094 112 L CA 1.162 55.880 54.840 -0.202 0.000 0.763 112 L CB -0.388 41.525 42.059 -0.243 0.000 0.908 112 L HN 0.326 nan 8.230 nan 0.000 0.437 113 Q N -0.493 119.098 119.800 -0.348 0.000 2.079 113 Q HA -0.147 4.195 4.340 0.004 0.000 0.200 113 Q C 2.324 178.108 176.000 -0.360 0.000 0.974 113 Q CA 1.453 57.069 55.803 -0.311 0.000 0.840 113 Q CB -0.392 28.199 28.738 -0.245 0.000 0.898 113 Q HN 0.609 nan 8.270 nan 0.000 0.430 114 G N 0.909 109.505 108.800 -0.340 0.000 2.421 114 G HA2 -0.225 3.737 3.960 0.004 0.000 0.216 114 G HA3 -0.225 3.737 3.960 0.004 0.000 0.216 114 G C 1.404 176.103 174.900 -0.334 0.000 1.171 114 G CA 0.515 45.351 45.100 -0.440 0.000 0.775 114 G HN 0.166 nan 8.290 nan 0.000 0.543 115 L N 0.624 121.700 121.223 -0.244 0.000 2.046 115 L HA -0.051 4.291 4.340 0.004 0.000 0.208 115 L C 3.440 180.027 176.870 -0.470 0.000 1.077 115 L CA 0.947 55.557 54.840 -0.383 0.000 0.747 115 L CB -0.464 41.403 42.059 -0.321 0.000 0.896 115 L HN 0.316 nan 8.230 nan 0.000 0.432 116 A N 0.015 122.685 122.820 -0.250 0.000 1.908 116 A HA -0.291 4.031 4.320 0.004 0.000 0.218 116 A C 2.165 179.699 177.584 -0.083 0.000 1.181 116 A CA 1.804 53.771 52.037 -0.117 0.000 0.627 116 A CB -0.831 18.115 19.000 -0.091 0.000 0.818 116 A HN 0.416 nan 8.150 nan 0.000 0.445 117 F N 0.417 120.198 119.950 -0.282 0.000 2.084 117 F HA -0.214 4.315 4.527 0.003 0.000 0.296 117 F C 2.513 178.263 175.800 -0.082 0.000 1.111 117 F CA 1.787 59.669 58.000 -0.196 0.000 1.224 117 F CB -0.762 38.003 39.000 -0.392 0.000 0.991 117 F HN 0.296 nan 8.300 nan 0.000 0.471 118 C N 0.257 119.389 119.300 -0.279 0.000 2.429 118 C HA -0.199 4.263 4.460 0.004 0.000 0.277 118 C C 2.677 177.650 174.990 -0.028 0.000 1.262 118 C CA 1.552 60.377 59.018 -0.321 0.000 1.733 118 C CB -1.868 25.466 27.740 -0.678 0.000 2.010 118 C HN 0.563 nan 8.230 nan 0.000 0.483 119 H N 0.772 119.824 119.070 -0.030 0.000 2.421 119 H HA -0.127 4.431 4.556 0.003 0.000 0.298 119 H C 2.463 177.748 175.328 -0.072 0.000 1.087 119 H CA 1.421 57.476 56.048 0.013 0.000 1.330 119 H CB -0.049 29.742 29.762 0.048 0.000 1.388 119 H HN 0.611 nan 8.280 nan 0.000 0.526 120 S N 0.321 115.993 115.700 -0.047 0.000 2.442 120 S HA -0.171 4.301 4.470 0.004 0.000 0.236 120 S C 1.186 175.571 174.600 -0.358 0.000 1.007 120 S CA 1.181 59.256 58.200 -0.207 0.000 0.965 120 S CB -0.291 62.734 63.200 -0.291 0.000 0.773 120 S HN 0.539 nan 8.310 nan 0.000 0.504 121 H N 0.959 119.901 119.070 -0.213 0.000 2.520 121 H HA 0.456 5.014 4.556 0.004 0.000 0.284 121 H C 0.181 175.456 175.328 -0.088 0.000 1.037 121 H CA -0.259 55.673 56.048 -0.192 0.000 1.168 121 H CB 0.153 29.724 29.762 -0.318 0.000 1.497 121 H HN 0.308 nan 8.280 nan 0.000 0.547 122 R N -0.896 119.626 120.500 0.037 0.000 3.651 122 R HA -0.126 4.217 4.340 0.004 0.000 0.292 122 R C -1.098 175.261 176.300 0.097 0.000 1.161 122 R CA 0.460 56.591 56.100 0.052 0.000 0.787 122 R CB -2.458 27.853 30.300 0.018 0.000 1.249 122 R HN 0.043 nan 8.270 nan 0.000 0.476 123 V N 1.508 121.520 119.914 0.163 0.000 2.417 123 V HA 0.458 4.580 4.120 0.004 0.000 0.291 123 V C 0.175 176.543 176.094 0.457 0.000 1.024 123 V CA -0.783 61.659 62.300 0.236 0.000 0.861 123 V CB 1.598 33.533 31.823 0.188 0.000 0.985 123 V HN 0.043 nan 8.190 nan 0.000 0.436 124 L N 3.492 124.933 121.223 0.365 0.000 2.334 124 L HA 0.528 4.870 4.340 0.004 0.000 0.270 124 L C 1.208 178.149 176.870 0.118 0.000 1.018 124 L CA -0.189 54.866 54.840 0.358 0.000 0.811 124 L CB 0.849 43.038 42.059 0.217 0.000 1.271 124 L HN 0.636 nan 8.230 nan 0.000 0.443 125 H N 1.562 120.441 119.070 -0.318 0.000 2.320 125 H HA 0.093 4.650 4.556 0.003 0.000 0.309 125 H C 1.366 176.556 175.328 -0.230 0.000 1.057 125 H CA 1.546 57.135 56.048 -0.765 0.000 1.374 125 H CB 0.567 29.683 29.762 -1.077 0.000 1.421 125 H HN 0.612 nan 8.280 nan 0.000 0.532 126 R N -0.071 120.514 120.500 0.141 0.000 3.590 126 R HA -0.178 4.164 4.340 0.004 0.000 0.463 126 R C -0.773 175.618 176.300 0.152 0.000 0.657 126 R CA 1.524 57.710 56.100 0.145 0.000 1.512 126 R CB -1.511 28.884 30.300 0.158 0.000 2.154 126 R HN 0.452 nan 8.270 nan 0.000 0.409 127 D N 0.522 121.103 120.400 0.302 0.000 2.992 127 D HA 0.288 4.930 4.640 0.004 0.000 0.372 127 D C -0.269 176.017 176.300 -0.023 0.000 1.374 127 D CA -0.243 53.861 54.000 0.174 0.000 0.769 127 D CB 0.241 41.144 40.800 0.172 0.000 1.215 127 D HN 0.197 nan 8.370 nan 0.000 0.473 128 L N 1.749 122.814 121.223 -0.264 0.000 2.490 128 L HA 0.217 4.559 4.340 0.004 0.000 0.274 128 L C 0.502 177.170 176.870 -0.337 0.000 1.201 128 L CA 0.625 55.178 54.840 -0.479 0.000 0.869 128 L CB 0.443 42.285 42.059 -0.361 0.000 1.123 128 L HN 0.210 nan 8.230 nan 0.000 0.484 129 K N 2.084 122.232 120.400 -0.421 0.000 2.610 129 K HA 0.325 4.647 4.320 0.004 0.000 0.278 129 K C -2.833 173.520 176.600 -0.412 0.000 0.964 129 K CA -1.488 54.426 56.287 -0.622 0.000 0.859 129 K CB 1.337 33.611 32.500 -0.376 0.000 1.434 129 K HN -0.035 nan 8.250 nan 0.000 0.410 130 P HA -0.274 nan 4.420 nan 0.000 0.217 130 P C 1.275 178.500 177.300 -0.126 0.000 1.151 130 P CA 1.426 64.419 63.100 -0.178 0.000 0.849 130 P CB 0.186 31.847 31.700 -0.065 0.000 0.787 131 Q N -0.112 119.615 119.800 -0.122 0.000 2.226 131 Q HA -0.182 4.160 4.340 0.004 0.000 0.204 131 Q C 0.744 176.682 176.000 -0.105 0.000 0.975 131 Q CA 1.607 57.354 55.803 -0.093 0.000 0.866 131 Q CB -0.326 28.361 28.738 -0.084 0.000 0.915 131 Q HN 0.329 nan 8.270 nan 0.000 0.440 132 N N -0.862 117.762 118.700 -0.126 0.000 2.238 132 N HA 0.128 4.870 4.740 0.004 0.000 0.222 132 N C -0.802 174.635 175.510 -0.123 0.000 1.133 132 N CA -0.009 52.977 53.050 -0.107 0.000 0.854 132 N CB 0.218 38.676 38.487 -0.049 0.000 1.041 132 N HN 0.081 nan 8.380 nan 0.000 0.510 133 L N 1.197 122.332 121.223 -0.147 0.000 2.276 133 L HA 0.478 4.820 4.340 0.004 0.000 0.286 133 L C -0.601 176.162 176.870 -0.179 0.000 1.024 133 L CA -0.704 54.039 54.840 -0.162 0.000 0.826 133 L CB 1.145 43.098 42.059 -0.176 0.000 1.211 133 L HN 0.021 nan 8.230 nan 0.000 0.422 134 L N 5.193 126.306 121.223 -0.183 0.000 2.325 134 L HA 0.664 5.006 4.340 0.004 0.000 0.278 134 L C -0.103 176.626 176.870 -0.235 0.000 1.023 134 L CA -0.743 53.977 54.840 -0.200 0.000 0.811 134 L CB 1.881 43.823 42.059 -0.195 0.000 1.249 134 L HN 0.538 nan 8.230 nan 0.000 0.431 135 I N -0.304 120.121 120.570 -0.241 0.000 2.846 135 I HA 0.679 4.851 4.170 0.004 0.000 0.307 135 I C -0.923 175.099 176.117 -0.157 0.000 1.053 135 I CA -0.675 60.472 61.300 -0.255 0.000 1.050 135 I CB 2.182 39.954 38.000 -0.381 0.000 1.239 135 I HN 0.660 nan 8.210 nan 0.000 0.439 136 N N 0.542 119.176 118.700 -0.109 0.000 2.653 136 N HA 0.363 5.105 4.740 0.004 0.000 0.294 136 N C 0.520 175.998 175.510 -0.053 0.000 1.305 136 N CA -0.154 52.866 53.050 -0.051 0.000 0.827 136 N CB 0.674 39.155 38.487 -0.011 0.000 1.415 136 N HN 0.740 nan 8.380 nan 0.000 0.546 137 T N -3.335 111.195 114.554 -0.040 0.000 3.007 137 T HA -0.025 4.327 4.350 0.004 0.000 0.270 137 T C 0.593 175.284 174.700 -0.017 0.000 1.107 137 T CA 0.862 62.936 62.100 -0.043 0.000 1.118 137 T CB -0.303 68.533 68.868 -0.053 0.000 0.889 137 T HN 0.524 nan 8.240 nan 0.000 0.506 138 E N 1.213 121.409 120.200 -0.006 0.000 2.502 138 E HA 0.205 4.557 4.350 0.004 0.000 0.194 138 E C 1.682 178.293 176.600 0.018 0.000 1.062 138 E CA 0.556 56.959 56.400 0.005 0.000 0.867 138 E CB -0.243 29.460 29.700 0.005 0.000 0.888 138 E HN 0.755 nan 8.360 nan 0.000 0.510 139 G N 1.062 109.880 108.800 0.031 0.000 2.157 139 G HA2 -0.274 3.689 3.960 0.004 0.000 0.239 139 G HA3 -0.274 3.689 3.960 0.004 0.000 0.239 139 G C 0.467 175.461 174.900 0.157 0.000 0.982 139 G CA 0.164 45.313 45.100 0.081 0.000 0.650 139 G HN 0.533 nan 8.290 nan 0.000 0.527 140 A N -0.450 122.415 122.820 0.075 0.000 2.286 140 A HA 0.857 5.179 4.320 0.004 0.000 0.286 140 A C 0.028 177.589 177.584 -0.039 0.000 1.097 140 A CA 0.161 52.225 52.037 0.044 0.000 0.821 140 A CB 1.008 20.008 19.000 -0.000 0.000 1.076 140 A HN 1.461 nan 8.150 nan 0.000 0.490 141 I N 0.111 120.625 120.570 -0.093 0.000 2.686 141 I HA 0.540 4.712 4.170 0.004 0.000 0.295 141 I C -1.033 175.001 176.117 -0.137 0.000 1.114 141 I CA -0.561 60.584 61.300 -0.258 0.000 1.038 141 I CB 1.839 39.497 38.000 -0.570 0.000 1.238 141 I HN 0.717 nan 8.210 nan 0.000 0.420 142 K N 6.783 127.102 120.400 -0.135 0.000 2.469 142 K HA 0.529 4.851 4.320 0.004 0.000 0.254 142 K C -1.644 174.932 176.600 -0.041 0.000 0.939 142 K CA -0.870 55.381 56.287 -0.060 0.000 0.812 142 K CB 2.581 35.055 32.500 -0.042 0.000 1.301 142 K HN 0.395 nan 8.250 nan 0.000 0.433 143 L N 2.084 123.333 121.223 0.043 0.000 2.290 143 L HA 0.375 4.718 4.340 0.004 0.000 0.284 143 L C 0.083 177.050 176.870 0.161 0.000 1.078 143 L CA -0.066 54.851 54.840 0.128 0.000 0.815 143 L CB 1.206 43.477 42.059 0.353 0.000 1.162 143 L HN 0.718 nan 8.230 nan 0.000 0.435 144 A N 1.712 124.587 122.820 0.092 0.000 2.306 144 A HA 0.615 4.937 4.320 0.004 0.000 0.330 144 A C 0.080 177.730 177.584 0.109 0.000 1.146 144 A CA -0.442 51.599 52.037 0.007 0.000 0.827 144 A CB 0.577 19.495 19.000 -0.136 0.000 1.178 144 A HN 0.826 nan 8.150 nan 0.000 0.490 145 D N -1.353 119.010 120.400 -0.062 0.000 2.945 145 D HA -0.163 4.479 4.640 0.004 0.000 0.225 145 D C -0.515 175.706 176.300 -0.130 0.000 1.158 145 D CA 1.158 55.146 54.000 -0.020 0.000 0.805 145 D CB -1.841 38.981 40.800 0.035 0.000 1.098 145 D HN 0.419 nan 8.370 nan 0.000 0.426 146 F N 0.733 120.615 119.950 -0.113 0.000 2.543 146 F HA 0.384 4.913 4.527 0.004 0.000 0.375 146 F C 1.887 177.599 175.800 -0.147 0.000 1.075 146 F CA 1.794 59.672 58.000 -0.205 0.000 1.225 146 F CB 0.657 39.689 39.000 0.054 0.000 1.099 146 F HN 0.205 nan 8.300 nan 0.000 0.561 147 G N 4.348 113.101 108.800 -0.077 0.000 2.225 147 G HA2 -0.311 3.651 3.960 0.004 0.000 0.254 147 G HA3 -0.311 3.651 3.960 0.004 0.000 0.254 147 G C 1.139 175.955 174.900 -0.141 0.000 0.988 147 G CA 0.359 45.456 45.100 -0.005 0.000 0.625 147 G HN 0.638 nan 8.290 nan 0.000 0.527 148 L N 0.300 121.436 121.223 -0.146 0.000 2.131 148 L HA 0.037 4.379 4.340 0.004 0.000 0.210 148 L C 3.304 180.050 176.870 -0.207 0.000 1.092 148 L CA 1.726 56.434 54.840 -0.221 0.000 0.759 148 L CB -0.806 41.306 42.059 0.089 0.000 0.903 148 L HN 0.456 nan 8.230 nan 0.000 0.435 149 A N 0.793 123.595 122.820 -0.031 0.000 1.883 149 A HA -0.271 4.051 4.320 0.004 0.000 0.217 149 A C 2.438 180.020 177.584 -0.003 0.000 1.186 149 A CA 2.043 54.128 52.037 0.081 0.000 0.624 149 A CB -0.585 18.466 19.000 0.085 0.000 0.822 149 A HN 0.397 nan 8.150 nan 0.000 0.444 150 R N -0.448 120.014 120.500 -0.062 0.000 2.115 150 R HA 0.005 4.348 4.340 0.004 0.000 0.230 150 R C 2.107 178.305 176.300 -0.170 0.000 1.111 150 R CA 1.439 57.499 56.100 -0.067 0.000 0.976 150 R CB -0.373 29.900 30.300 -0.045 0.000 0.870 150 R HN 0.414 nan 8.270 nan 0.000 0.445 151 A N -0.121 122.476 122.820 -0.372 0.000 1.897 151 A HA -0.009 4.314 4.320 0.004 0.000 0.215 151 A C 1.272 178.466 177.584 -0.650 0.000 1.181 151 A CA 0.933 52.575 52.037 -0.659 0.000 0.620 151 A CB -0.180 18.138 19.000 -1.137 0.000 0.821 151 A HN 0.416 nan 8.150 nan 0.000 0.443 152 F N -1.383 118.462 119.950 -0.175 0.000 2.728 152 F HA 0.481 5.011 4.527 0.005 0.000 0.314 152 F C 1.286 177.093 175.800 0.011 0.000 1.094 152 F CA -0.134 57.760 58.000 -0.176 0.000 1.217 152 F CB -0.309 38.385 39.000 -0.511 0.000 1.056 152 F HN 0.454 nan 8.300 nan 0.000 0.577 153 G N 0.644 109.547 108.800 0.172 0.000 2.756 153 G HA2 -0.006 3.956 3.960 0.004 0.000 0.678 153 G HA3 -0.006 3.956 3.960 0.004 0.000 0.678 153 G C -1.323 173.759 174.900 0.303 0.000 1.349 153 G CA -0.779 44.440 45.100 0.198 0.000 0.847 153 G HN 0.088 nan 8.290 nan 0.000 0.548 154 V N 3.255 123.291 119.914 0.203 0.000 2.326 154 V HA 0.553 4.675 4.120 0.004 0.000 0.281 154 V C -1.052 175.100 176.094 0.098 0.000 1.015 154 V CA -0.592 61.801 62.300 0.154 0.000 0.823 154 V CB 1.153 33.043 31.823 0.113 0.000 1.009 154 V HN 0.891 nan 8.190 nan 0.000 0.436 155 P HA 0.332 nan 4.420 nan 0.000 0.276 155 P C 0.879 178.188 177.300 0.015 0.000 1.252 155 P CA -0.293 62.835 63.100 0.048 0.000 0.802 155 P CB 1.846 33.570 31.700 0.040 0.000 1.035 156 V N -0.222 119.702 119.914 0.016 0.000 2.488 156 V HA -0.033 4.089 4.120 0.004 0.000 0.246 156 V C 1.167 177.255 176.094 -0.010 0.000 1.046 156 V CA 1.459 63.761 62.300 0.003 0.000 1.053 156 V CB -0.725 31.104 31.823 0.010 0.000 0.679 156 V HN 0.527 nan 8.190 nan 0.000 0.458 157 R N 0.311 120.809 120.500 -0.003 0.000 2.750 157 R HA 0.487 4.829 4.340 0.004 0.000 0.281 157 R C 0.043 176.317 176.300 -0.043 0.000 0.972 157 R CA -0.171 55.920 56.100 -0.016 0.000 0.912 157 R CB 1.213 31.530 30.300 0.028 0.000 1.187 157 R HN 0.368 nan 8.270 nan 0.000 0.464 158 T N -1.368 113.140 114.554 -0.078 0.000 2.698 158 T HA 0.028 4.380 4.350 0.004 0.000 0.295 158 T C 1.497 176.128 174.700 -0.116 0.000 1.007 158 T CA -0.198 61.861 62.100 -0.070 0.000 0.980 158 T CB 0.157 68.992 68.868 -0.056 0.000 1.036 158 T HN 0.634 nan 8.240 nan 0.000 0.526 159 Y N -0.293 119.886 120.300 -0.201 0.000 2.465 159 Y HA 0.023 4.576 4.550 0.006 0.000 0.289 159 Y C 2.062 177.719 175.900 -0.405 0.000 1.150 159 Y CA 1.080 59.036 58.100 -0.239 0.000 1.293 159 Y CB -1.767 36.608 38.460 -0.142 0.000 0.977 159 Y HN 0.728 nan 8.280 nan 0.000 0.556 160 T N -3.850 110.084 114.554 -1.034 0.000 3.122 160 T HA 0.151 4.503 4.350 0.004 0.000 0.250 160 T C 0.299 174.706 174.700 -0.488 0.000 1.067 160 T CA 0.360 61.934 62.100 -0.876 0.000 0.966 160 T CB -0.643 67.734 68.868 -0.818 0.000 1.002 160 T HN 0.680 nan 8.240 nan 0.000 0.542 161 H N -0.572 118.387 119.070 -0.186 0.000 3.642 161 H HA -0.135 4.422 4.556 0.002 0.000 0.185 161 H C 0.257 175.523 175.328 -0.102 0.000 0.992 161 H CA 1.095 57.078 56.048 -0.109 0.000 1.216 161 H CB -1.758 27.950 29.762 -0.091 0.000 1.055 161 H HN 0.738 nan 8.280 nan 0.000 0.351 162 E N 1.884 122.039 120.200 -0.074 0.000 2.413 162 E HA 0.283 4.635 4.350 0.004 0.000 0.263 162 E C 0.107 176.670 176.600 -0.061 0.000 1.015 162 E CA -0.106 56.253 56.400 -0.070 0.000 0.916 162 E CB 0.842 30.480 29.700 -0.103 0.000 0.947 162 E HN 0.102 nan 8.360 nan 0.000 0.440 163 V N 4.829 124.708 119.914 -0.058 0.000 2.572 163 V HA 0.005 4.127 4.120 0.004 0.000 0.291 163 V C 0.215 176.254 176.094 -0.091 0.000 1.039 163 V CA -0.368 61.896 62.300 -0.061 0.000 1.055 163 V CB 1.192 32.982 31.823 -0.055 0.000 0.969 163 V HN 0.475 nan 8.190 nan 0.000 0.482 164 V N 4.568 124.435 119.914 -0.078 0.000 2.555 164 V HA 0.097 4.219 4.120 0.004 0.000 0.286 164 V C 0.860 176.890 176.094 -0.107 0.000 1.044 164 V CA 0.122 62.369 62.300 -0.089 0.000 1.026 164 V CB 1.371 33.157 31.823 -0.063 0.000 0.981 164 V HN 1.015 nan 8.190 nan 0.000 0.480 165 T N 5.298 119.759 114.554 -0.155 0.000 2.930 165 T HA 0.241 4.593 4.350 0.004 0.000 0.306 165 T C 0.844 175.492 174.700 -0.087 0.000 1.045 165 T CA 0.054 62.003 62.100 -0.252 0.000 1.134 165 T CB 0.116 68.732 68.868 -0.421 0.000 0.961 165 T HN 0.541 nan 8.240 nan 0.000 0.545 166 L N 3.613 124.809 121.223 -0.045 0.000 2.664 166 L HA 0.190 4.532 4.340 0.004 0.000 0.233 166 L C 1.591 178.572 176.870 0.185 0.000 1.113 166 L CA -0.342 54.545 54.840 0.078 0.000 0.896 166 L CB -0.032 42.073 42.059 0.077 0.000 1.163 166 L HN 0.680 nan 8.230 nan 0.000 0.497 167 W N 0.194 121.401 121.300 -0.156 0.000 2.331 167 W HA -0.198 4.464 4.660 0.004 0.000 0.291 167 W C 1.614 177.868 176.519 -0.442 0.000 1.214 167 W CA 0.759 57.864 57.345 -0.399 0.000 1.228 167 W CB -0.992 28.006 29.460 -0.771 0.000 1.135 167 W HN 0.229 nan 8.180 nan 0.000 0.537 168 Y N -1.016 119.515 120.300 0.385 0.000 2.507 168 Y HA 0.275 4.827 4.550 0.003 0.000 0.254 168 Y C 1.207 177.326 175.900 0.365 0.000 1.171 168 Y CA -0.826 57.489 58.100 0.358 0.000 1.238 168 Y CB -0.582 38.012 38.460 0.223 0.000 1.148 168 Y HN -0.305 nan 8.280 nan 0.000 0.525 169 R N 1.923 122.610 120.500 0.311 0.000 2.389 169 R HA 0.511 4.854 4.340 0.004 0.000 0.295 169 R C 0.207 176.448 176.300 -0.098 0.000 1.075 169 R CA -0.158 56.010 56.100 0.113 0.000 1.005 169 R CB 0.406 30.719 30.300 0.022 0.000 0.987 169 R HN 0.240 nan 8.270 nan 0.000 0.452 170 A N 6.447 129.075 122.820 -0.319 0.000 2.445 170 A HA 0.204 4.526 4.320 0.004 0.000 0.242 170 A C -1.550 175.654 177.584 -0.635 0.000 1.075 170 A CA -1.276 50.219 52.037 -0.905 0.000 0.777 170 A CB 0.169 18.890 19.000 -0.465 0.000 1.013 170 A HN 0.755 nan 8.150 nan 0.000 0.493 171 P HA -0.212 nan 4.420 nan 0.000 0.218 171 P C 1.059 178.429 177.300 0.116 0.000 1.149 171 P CA 1.595 64.577 63.100 -0.196 0.000 0.817 171 P CB 0.028 31.744 31.700 0.027 0.000 0.785 172 E N 0.563 120.865 120.200 0.170 0.000 2.204 172 E HA -0.138 4.214 4.350 0.004 0.000 0.195 172 E C 2.095 178.771 176.600 0.126 0.000 0.990 172 E CA 0.950 57.545 56.400 0.325 0.000 0.821 172 E CB -1.105 28.823 29.700 0.381 0.000 0.750 172 E HN 0.307 nan 8.360 nan 0.000 0.477 173 I N 0.950 121.489 120.570 -0.051 0.000 2.233 173 I HA -0.213 3.960 4.170 0.004 0.000 0.243 173 I C 2.649 178.743 176.117 -0.038 0.000 1.093 173 I CA 0.744 61.968 61.300 -0.126 0.000 1.380 173 I CB -0.232 37.561 38.000 -0.345 0.000 1.067 173 I HN 0.017 nan 8.210 nan 0.000 0.413 174 L N 0.301 121.495 121.223 -0.049 0.000 2.131 174 L HA -0.185 4.157 4.340 0.004 0.000 0.210 174 L C 2.163 179.054 176.870 0.035 0.000 1.092 174 L CA 1.167 55.988 54.840 -0.031 0.000 0.759 174 L CB -0.359 41.653 42.059 -0.079 0.000 0.903 174 L HN 0.288 nan 8.230 nan 0.000 0.435 175 L N -0.604 120.674 121.223 0.091 0.000 2.591 175 L HA 0.219 4.561 4.340 0.004 0.000 0.228 175 L C 1.044 177.972 176.870 0.097 0.000 1.133 175 L CA 0.118 55.039 54.840 0.135 0.000 0.880 175 L CB -0.688 41.464 42.059 0.156 0.000 1.033 175 L HN 0.407 nan 8.230 nan 0.000 0.450 179 Y N 2.367 122.617 120.300 -0.083 0.000 2.764 179 Y HA 0.268 4.820 4.550 0.004 0.000 0.350 179 Y C -0.097 175.712 175.900 -0.152 0.000 0.982 179 Y CA -1.567 56.419 58.100 -0.189 0.000 1.431 179 Y CB -0.765 37.643 38.460 -0.088 0.000 1.326 179 Y HN 0.074 nan 8.280 nan 0.000 0.550 180 Y N -1.957 118.420 120.300 0.127 0.000 2.459 180 Y HA 0.469 5.021 4.550 0.004 0.000 0.349 180 Y C 0.780 176.737 175.900 0.095 0.000 1.266 180 Y CA -0.544 57.621 58.100 0.108 0.000 1.483 180 Y CB 0.210 38.717 38.460 0.078 0.000 1.362 180 Y HN 0.087 nan 8.280 nan 0.000 0.628 181 S N -1.171 114.690 115.700 0.267 0.000 3.081 181 S HA 0.225 4.697 4.470 0.004 0.000 0.316 181 S C 1.225 175.887 174.600 0.103 0.000 1.089 181 S CA -0.222 58.061 58.200 0.139 0.000 0.897 181 S CB 0.472 63.707 63.200 0.058 0.000 1.358 181 S HN 0.957 nan 8.310 nan 0.000 0.678 182 T N 0.513 115.023 114.554 -0.073 0.000 2.869 182 T HA -0.090 4.263 4.350 0.004 0.000 0.270 182 T C 1.675 176.283 174.700 -0.152 0.000 1.082 182 T CA 1.600 63.481 62.100 -0.364 0.000 1.123 182 T CB -0.845 67.489 68.868 -0.889 0.000 0.856 182 T HN 0.639 nan 8.240 nan 0.000 0.499 183 A N 1.745 124.568 122.820 0.005 0.000 2.070 183 A HA 0.076 4.398 4.320 0.004 0.000 0.220 183 A C 2.712 180.396 177.584 0.166 0.000 1.159 183 A CA 1.649 53.746 52.037 0.100 0.000 0.656 183 A CB -1.092 17.967 19.000 0.098 0.000 0.800 183 A HN 0.899 nan 8.150 nan 0.000 0.453 184 V N -1.865 118.137 119.914 0.148 0.000 2.407 184 V HA -0.225 3.897 4.120 0.004 0.000 0.248 184 V C 1.664 177.889 176.094 0.219 0.000 1.055 184 V CA 2.459 64.844 62.300 0.143 0.000 1.049 184 V CB -0.800 31.043 31.823 0.034 0.000 0.662 184 V HN 0.417 nan 8.190 nan 0.000 0.455 185 D N 0.480 121.019 120.400 0.231 0.000 2.183 185 D HA -0.023 4.619 4.640 0.004 0.000 0.203 185 D C 2.234 178.683 176.300 0.248 0.000 0.969 185 D CA 1.293 55.443 54.000 0.250 0.000 0.842 185 D CB -0.075 40.948 40.800 0.373 0.000 0.957 185 D HN 0.422 nan 8.370 nan 0.000 0.484 186 I N 0.534 121.268 120.570 0.273 0.000 2.226 186 I HA -0.217 3.955 4.170 0.004 0.000 0.245 186 I C 2.387 178.634 176.117 0.217 0.000 1.100 186 I CA 0.753 62.185 61.300 0.219 0.000 1.374 186 I CB -1.032 37.089 38.000 0.201 0.000 1.057 186 I HN 0.269 nan 8.210 nan 0.000 0.413 187 W N 2.237 123.596 121.300 0.098 0.000 2.333 187 W HA -0.255 4.406 4.660 0.003 0.000 0.316 187 W C 2.616 179.223 176.519 0.146 0.000 1.215 187 W CA 2.092 59.501 57.345 0.106 0.000 1.278 187 W CB -0.448 29.067 29.460 0.092 0.000 1.154 187 W HN 0.105 nan 8.180 nan 0.000 0.486 188 S N 1.307 117.261 115.700 0.424 0.000 2.365 188 S HA -0.261 4.211 4.470 0.004 0.000 0.225 188 S C 1.711 176.408 174.600 0.161 0.000 1.039 188 S CA 1.743 60.144 58.200 0.334 0.000 1.033 188 S CB -0.996 62.348 63.200 0.239 0.000 0.887 188 S HN 0.266 nan 8.310 nan 0.000 0.447 189 L N 2.018 123.303 121.223 0.104 0.000 2.141 189 L HA 0.074 4.416 4.340 0.004 0.000 0.209 189 L C 2.198 179.122 176.870 0.089 0.000 1.094 189 L CA 1.698 56.577 54.840 0.065 0.000 0.763 189 L CB -1.265 40.827 42.059 0.054 0.000 0.908 189 L HN 0.303 nan 8.230 nan 0.000 0.437 190 G N -1.407 107.415 108.800 0.037 0.000 2.418 190 G HA2 -0.256 3.706 3.960 0.004 0.000 0.217 190 G HA3 -0.256 3.706 3.960 0.004 0.000 0.217 190 G C 1.603 176.479 174.900 -0.041 0.000 1.158 190 G CA 0.929 46.030 45.100 0.001 0.000 0.771 190 G HN 0.509 nan 8.290 nan 0.000 0.545 191 C N 0.353 119.602 119.300 -0.085 0.000 2.429 191 C HA 0.036 4.498 4.460 0.004 0.000 0.277 191 C C 2.840 177.902 174.990 0.120 0.000 1.262 191 C CA 0.484 59.487 59.018 -0.026 0.000 1.733 191 C CB -0.939 26.910 27.740 0.181 0.000 2.010 191 C HN 0.473 nan 8.230 nan 0.000 0.483 192 I N -0.045 120.637 120.570 0.185 0.000 2.252 192 I HA -0.169 4.003 4.170 0.004 0.000 0.245 192 I C 2.430 178.664 176.117 0.196 0.000 1.102 192 I CA 1.298 62.695 61.300 0.163 0.000 1.385 192 I CB -0.552 37.466 38.000 0.031 0.000 1.064 192 I HN 0.244 nan 8.210 nan 0.000 0.414 193 F N 2.367 122.323 119.950 0.010 0.000 2.069 193 F HA -0.260 4.269 4.527 0.003 0.000 0.298 193 F C 2.479 178.264 175.800 -0.026 0.000 1.113 193 F CA 1.416 59.419 58.000 0.006 0.000 1.214 193 F CB -0.935 38.040 39.000 -0.041 0.000 0.978 193 F HN 0.036 nan 8.300 nan 0.000 0.474 194 A N -0.081 122.631 122.820 -0.179 0.000 1.908 194 A HA -0.268 4.054 4.320 0.004 0.000 0.218 194 A C 2.293 179.774 177.584 -0.171 0.000 1.181 194 A CA 1.870 53.713 52.037 -0.323 0.000 0.627 194 A CB -1.107 17.697 19.000 -0.327 0.000 0.818 194 A HN 0.597 nan 8.150 nan 0.000 0.445 195 E N -0.740 119.425 120.200 -0.057 0.000 2.106 195 E HA -0.167 4.185 4.350 0.004 0.000 0.192 195 E C 2.050 178.671 176.600 0.035 0.000 0.984 195 E CA 1.228 57.627 56.400 -0.003 0.000 0.806 195 E CB -0.193 29.570 29.700 0.105 0.000 0.750 195 E HN 0.657 nan 8.360 nan 0.000 0.458 196 M N -0.046 119.611 119.600 0.095 0.000 2.159 196 M HA -0.151 4.331 4.480 0.004 0.000 0.263 196 M C 2.260 178.606 176.300 0.077 0.000 1.063 196 M CA 0.973 56.352 55.300 0.132 0.000 1.110 196 M CB 0.043 32.789 32.600 0.242 0.000 1.374 196 M HN 0.104 nan 8.290 nan 0.000 0.411 197 V N 0.120 120.047 119.914 0.022 0.000 2.323 197 V HA -0.212 3.910 4.120 0.004 0.000 0.244 197 V C 2.564 178.626 176.094 -0.053 0.000 1.041 197 V CA 2.331 64.614 62.300 -0.029 0.000 1.025 197 V CB -1.047 30.686 31.823 -0.150 0.000 0.656 197 V HN 0.620 nan 8.190 nan 0.000 0.451 198 T N -2.952 111.551 114.554 -0.085 0.000 3.067 198 T HA -0.003 4.349 4.350 0.004 0.000 0.257 198 T C 1.119 175.781 174.700 -0.064 0.000 1.105 198 T CA 0.396 62.444 62.100 -0.088 0.000 1.104 198 T CB -0.130 68.660 68.868 -0.129 0.000 0.925 198 T HN 0.490 nan 8.240 nan 0.000 0.498 199 R N -0.144 120.331 120.500 -0.041 0.000 3.774 199 R HA -0.106 4.236 4.340 0.004 0.000 0.320 199 R C 0.000 176.279 176.300 -0.035 0.000 1.175 199 R CA 0.680 56.764 56.100 -0.026 0.000 0.849 199 R CB -1.899 28.384 30.300 -0.029 0.000 1.365 199 R HN 0.547 nan 8.270 nan 0.000 0.502 200 R N 0.008 120.473 120.500 -0.059 0.000 2.566 200 R HA 0.570 4.912 4.340 0.004 0.000 0.271 200 R C -0.983 175.239 176.300 -0.129 0.000 1.071 200 R CA 0.037 56.083 56.100 -0.090 0.000 0.915 200 R CB 1.600 31.828 30.300 -0.121 0.000 1.228 200 R HN 0.161 nan 8.270 nan 0.000 0.449 201 A N 3.351 126.074 122.820 -0.162 0.000 2.540 201 A HA 0.028 4.350 4.320 0.004 0.000 0.239 201 A C 0.883 178.237 177.584 -0.383 0.000 1.061 201 A CA -0.172 51.717 52.037 -0.247 0.000 0.758 201 A CB 0.299 18.988 19.000 -0.519 0.000 0.991 201 A HN 0.740 nan 8.150 nan 0.000 0.502 202 L N 2.028 122.993 121.223 -0.430 0.000 2.023 202 L HA 0.163 4.505 4.340 0.004 0.000 0.205 202 L C 0.160 176.554 176.870 -0.795 0.000 1.073 202 L CA 1.895 56.314 54.840 -0.700 0.000 0.745 202 L CB -0.309 41.189 42.059 -0.934 0.000 0.900 202 L HN 0.598 nan 8.230 nan 0.000 0.435 203 F N 1.091 120.838 119.950 -0.338 0.000 2.660 203 F HA 0.404 4.933 4.527 0.003 0.000 0.352 203 F C -2.146 173.285 175.800 -0.614 0.000 1.257 203 F CA -2.866 54.927 58.000 -0.345 0.000 1.200 203 F CB 0.224 39.134 39.000 -0.151 0.000 1.473 203 F HN 0.024 nan 8.300 nan 0.000 0.561 204 P HA 0.152 nan 4.420 nan 0.000 0.225 204 P C 0.608 177.516 177.300 -0.653 0.000 1.813 204 P CA 0.242 62.322 63.100 -1.701 0.000 1.013 204 P CB 0.353 31.125 31.700 -1.547 0.000 1.961 205 G N 2.111 110.780 108.800 -0.217 0.000 2.483 205 G HA2 0.191 4.153 3.960 0.004 0.000 0.248 205 G HA3 0.191 4.153 3.960 0.004 0.000 0.248 205 G C 0.393 175.421 174.900 0.213 0.000 1.248 205 G CA -0.395 44.721 45.100 0.025 0.000 0.838 205 G HN 0.327 nan 8.290 nan 0.000 0.566 206 D N -1.605 118.856 120.400 0.102 0.000 2.501 206 D HA 0.181 4.823 4.640 0.004 0.000 0.224 206 D C 0.538 176.860 176.300 0.036 0.000 1.202 206 D CA 0.117 54.183 54.000 0.109 0.000 0.829 206 D CB 0.150 41.006 40.800 0.093 0.000 1.023 206 D HN 0.502 nan 8.370 nan 0.000 0.499 207 S N -1.700 114.001 115.700 0.001 0.000 2.595 207 S HA 0.246 4.718 4.470 0.004 0.000 0.270 207 S C 0.412 174.965 174.600 -0.079 0.000 1.145 207 S CA -0.808 57.368 58.200 -0.040 0.000 0.825 207 S CB 1.368 64.532 63.200 -0.060 0.000 1.107 207 S HN -0.133 nan 8.310 nan 0.000 0.461 208 E N -0.056 120.088 120.200 -0.093 0.000 2.110 208 E HA -0.112 4.240 4.350 0.004 0.000 0.193 208 E C 1.496 177.955 176.600 -0.235 0.000 0.988 208 E CA 1.356 57.680 56.400 -0.126 0.000 0.804 208 E CB -0.225 29.420 29.700 -0.093 0.000 0.745 208 E HN 0.558 nan 8.360 nan 0.000 0.458 209 I N 1.602 121.997 120.570 -0.291 0.000 2.353 209 I HA -0.199 3.973 4.170 0.004 0.000 0.248 209 I C 1.885 177.625 176.117 -0.628 0.000 1.119 209 I CA 1.387 62.352 61.300 -0.559 0.000 1.417 209 I CB -0.118 37.557 38.000 -0.542 0.000 1.078 209 I HN -0.042 nan 8.210 nan 0.000 0.421 210 D N -0.716 119.483 120.400 -0.334 0.000 2.144 210 D HA -0.262 4.380 4.640 0.004 0.000 0.200 210 D C 2.141 178.312 176.300 -0.214 0.000 0.978 210 D CA 1.097 54.969 54.000 -0.215 0.000 0.833 210 D CB 0.003 40.740 40.800 -0.105 0.000 0.961 210 D HN 0.293 nan 8.370 nan 0.000 0.470 211 Q N 0.009 119.688 119.800 -0.203 0.000 2.020 211 Q HA -0.072 4.270 4.340 0.004 0.000 0.202 211 Q C 2.193 178.000 176.000 -0.322 0.000 0.982 211 Q CA 1.373 57.068 55.803 -0.179 0.000 0.838 211 Q CB -0.451 28.228 28.738 -0.099 0.000 0.899 211 Q HN 0.399 nan 8.270 nan 0.000 0.423 212 L N -0.668 120.288 121.223 -0.446 0.000 2.012 212 L HA -0.171 4.171 4.340 0.004 0.000 0.210 212 L C 2.167 178.502 176.870 -0.891 0.000 1.073 212 L CA 1.023 55.426 54.840 -0.728 0.000 0.748 212 L CB -0.517 41.046 42.059 -0.827 0.000 0.891 212 L HN 0.274 nan 8.230 nan 0.000 0.431 213 F N 0.194 119.679 119.950 -0.774 0.000 2.269 213 F HA -0.143 4.386 4.527 0.004 0.000 0.301 213 F C 2.677 178.120 175.800 -0.595 0.000 1.082 213 F CA 0.996 58.624 58.000 -0.621 0.000 1.360 213 F CB -0.938 37.881 39.000 -0.302 0.000 1.041 213 F HN 0.036 nan 8.300 nan 0.000 0.512 214 R N 0.055 120.387 120.500 -0.279 0.000 2.075 214 R HA -0.094 4.248 4.340 0.004 0.000 0.232 214 R C 2.287 178.402 176.300 -0.309 0.000 1.126 214 R CA 1.212 57.168 56.100 -0.239 0.000 0.963 214 R CB -0.396 29.830 30.300 -0.124 0.000 0.858 214 R HN 0.242 nan 8.270 nan 0.000 0.435 215 I N 0.114 120.357 120.570 -0.546 0.000 2.179 215 I HA -0.283 3.890 4.170 0.004 0.000 0.242 215 I C 1.784 177.915 176.117 0.023 0.000 1.088 215 I CA 1.153 62.051 61.300 -0.670 0.000 1.357 215 I CB -0.289 37.434 38.000 -0.461 0.000 1.051 215 I HN 0.051 nan 8.210 nan 0.000 0.409 216 F N 1.229 121.156 119.950 -0.038 0.000 2.126 216 F HA -0.191 4.339 4.527 0.004 0.000 0.299 216 F C 2.647 178.437 175.800 -0.017 0.000 1.096 216 F CA 1.252 59.321 58.000 0.114 0.000 1.255 216 F CB -1.329 37.806 39.000 0.225 0.000 0.997 216 F HN -0.028 nan 8.300 nan 0.000 0.479 217 R N -0.304 120.074 120.500 -0.204 0.000 2.120 217 R HA -0.094 4.249 4.340 0.004 0.000 0.234 217 R C 2.177 178.410 176.300 -0.111 0.000 1.123 217 R CA 1.750 57.588 56.100 -0.437 0.000 0.975 217 R CB -1.053 28.835 30.300 -0.686 0.000 0.866 217 R HN 0.196 nan 8.270 nan 0.000 0.446 218 T N -0.353 114.197 114.554 -0.006 0.000 2.925 218 T HA 0.146 4.498 4.350 0.004 0.000 0.245 218 T C 1.370 176.088 174.700 0.030 0.000 1.025 218 T CA 0.665 62.781 62.100 0.026 0.000 1.149 218 T CB 0.128 69.106 68.868 0.184 0.000 0.866 218 T HN 0.072 nan 8.240 nan 0.000 0.437 219 L N 0.578 121.880 121.223 0.130 0.000 2.607 219 L HA 0.388 4.731 4.340 0.004 0.000 0.228 219 L C 1.101 178.164 176.870 0.321 0.000 1.123 219 L CA -0.254 54.682 54.840 0.161 0.000 0.890 219 L CB -0.372 41.729 42.059 0.071 0.000 1.103 219 L HN 0.426 nan 8.230 nan 0.000 0.468 220 G N 0.198 109.189 108.800 0.318 0.000 2.719 220 G HA2 -0.192 3.770 3.960 0.004 0.000 0.686 220 G HA3 -0.192 3.770 3.960 0.004 0.000 0.686 220 G C -0.257 174.798 174.900 0.257 0.000 1.201 220 G CA -0.849 44.429 45.100 0.296 0.000 0.768 220 G HN -0.061 nan 8.290 nan 0.000 0.629 221 T N 4.830 119.435 114.554 0.086 0.000 2.817 221 T HA 0.446 4.799 4.350 0.004 0.000 0.295 221 T C -1.292 173.195 174.700 -0.356 0.000 0.958 221 T CA 0.282 62.166 62.100 -0.360 0.000 1.157 221 T CB 0.988 69.707 68.868 -0.248 0.000 0.898 221 T HN 0.638 nan 8.240 nan 0.000 0.536 222 P HA 0.284 nan 4.420 nan 0.000 0.271 222 P C -0.871 176.298 177.300 -0.217 0.000 1.218 222 P CA -0.352 62.451 63.100 -0.496 0.000 0.780 222 P CB 0.819 32.065 31.700 -0.758 0.000 0.901 223 D N -0.052 120.283 120.400 -0.108 0.000 2.781 223 D HA 0.163 4.806 4.640 0.004 0.000 0.295 223 D C 0.747 177.001 176.300 -0.076 0.000 1.143 223 D CA -0.577 53.366 54.000 -0.095 0.000 1.076 223 D CB 0.156 40.927 40.800 -0.048 0.000 1.444 223 D HN 0.115 nan 8.370 nan 0.000 0.567 224 E N -0.503 119.642 120.200 -0.092 0.000 2.338 224 E HA -0.029 4.323 4.350 0.004 0.000 0.197 224 E C 1.927 178.530 176.600 0.005 0.000 1.007 224 E CA 0.449 56.809 56.400 -0.066 0.000 0.849 224 E CB -0.027 29.620 29.700 -0.088 0.000 0.774 224 E HN 0.326 nan 8.360 nan 0.000 0.506 225 V N 1.158 121.082 119.914 0.017 0.000 2.283 225 V HA -0.196 3.926 4.120 0.004 0.000 0.243 225 V C 2.591 178.729 176.094 0.074 0.000 1.039 225 V CA 1.825 64.148 62.300 0.039 0.000 1.016 225 V CB -0.587 31.256 31.823 0.034 0.000 0.650 225 V HN 0.236 nan 8.190 nan 0.000 0.449 226 V N -4.558 115.419 119.914 0.106 0.000 2.951 226 V HA 0.044 4.166 4.120 0.004 0.000 0.255 226 V C 0.783 177.019 176.094 0.237 0.000 1.088 226 V CA 0.556 62.949 62.300 0.154 0.000 1.109 226 V CB -0.039 31.907 31.823 0.205 0.000 0.724 226 V HN 0.599 nan 8.190 nan 0.000 0.471 227 W N 2.195 123.492 121.300 -0.006 0.000 2.330 227 W HA 0.597 5.259 4.660 0.003 0.000 0.286 227 W C -3.376 173.119 176.519 -0.039 0.000 1.019 227 W CA -3.334 54.010 57.345 -0.002 0.000 1.485 227 W CB 0.814 30.263 29.460 -0.018 0.000 1.457 227 W HN 0.099 nan 8.180 nan 0.000 0.359 228 P HA 0.228 nan 4.420 nan 0.000 0.264 228 P C 0.878 178.194 177.300 0.027 0.000 1.193 228 P CA 2.493 65.647 63.100 0.089 0.000 0.763 228 P CB 0.826 32.583 31.700 0.095 0.000 0.810 229 G N 1.870 110.599 108.800 -0.119 0.000 2.213 229 G HA2 -0.314 3.648 3.960 0.004 0.000 0.236 229 G HA3 -0.314 3.648 3.960 0.004 0.000 0.236 229 G C 1.061 175.713 174.900 -0.414 0.000 0.991 229 G CA 0.164 45.152 45.100 -0.187 0.000 0.629 229 G HN 0.496 nan 8.290 nan 0.000 0.517 230 V N 1.997 121.503 119.914 -0.680 0.000 2.282 230 V HA -0.171 3.951 4.120 0.004 0.000 0.249 230 V C 3.121 178.699 176.094 -0.860 0.000 1.057 230 V CA 4.102 65.793 62.300 -1.016 0.000 1.032 230 V CB -0.658 30.462 31.823 -1.172 0.000 0.645 230 V HN 1.193 nan 8.190 nan 0.000 0.447 231 T N -3.300 110.719 114.554 -0.891 0.000 3.077 231 T HA -0.084 4.268 4.350 0.004 0.000 0.269 231 T C 1.598 175.969 174.700 -0.548 0.000 1.146 231 T CA 1.530 62.927 62.100 -1.171 0.000 1.091 231 T CB -0.290 68.109 68.868 -0.782 0.000 0.892 231 T HN 0.461 nan 8.240 nan 0.000 0.533 232 S N 0.502 115.983 115.700 -0.366 0.000 2.535 232 S HA 0.381 4.853 4.470 0.004 0.000 0.214 232 S C 0.748 175.276 174.600 -0.120 0.000 0.980 232 S CA -0.362 57.729 58.200 -0.182 0.000 0.907 232 S CB -0.162 62.954 63.200 -0.141 0.000 0.790 232 S HN 0.442 nan 8.310 nan 0.000 0.510 233 M N 2.164 121.672 119.600 -0.152 0.000 2.249 233 M HA 0.108 4.590 4.480 0.004 0.000 0.340 233 M C -1.569 174.740 176.300 0.015 0.000 1.166 233 M CA -1.555 53.706 55.300 -0.066 0.000 1.115 233 M CB -0.587 31.956 32.600 -0.095 0.000 1.606 233 M HN -0.120 nan 8.290 nan 0.000 0.448 234 P HA -0.189 nan 4.420 nan 0.000 0.217 234 P C 0.328 177.651 177.300 0.039 0.000 1.158 234 P CA 1.597 64.710 63.100 0.022 0.000 0.887 234 P CB 0.155 31.865 31.700 0.016 0.000 0.792 235 D N -3.243 117.200 120.400 0.071 0.000 2.368 235 D HA 0.030 4.672 4.640 0.004 0.000 0.218 235 D C 0.181 176.558 176.300 0.127 0.000 1.112 235 D CA -0.213 53.838 54.000 0.086 0.000 0.834 235 D CB -0.449 40.409 40.800 0.097 0.000 0.953 235 D HN 0.241 nan 8.370 nan 0.000 0.505 236 Y N 2.208 122.503 120.300 -0.009 0.000 2.359 236 Y HA 0.158 4.710 4.550 0.004 0.000 0.330 236 Y C -0.073 175.585 175.900 -0.404 0.000 1.143 236 Y CA -0.069 57.976 58.100 -0.092 0.000 1.318 236 Y CB 0.545 38.947 38.460 -0.096 0.000 1.234 236 Y HN -0.372 nan 8.280 nan 0.000 0.522 237 K N 7.657 126.942 120.400 -1.860 0.000 2.426 237 K HA 0.261 4.583 4.320 0.004 0.000 0.254 237 K C -2.420 173.328 176.600 -1.420 0.000 0.936 237 K CA -1.928 53.568 56.287 -1.318 0.000 0.801 237 K CB 1.733 33.626 32.500 -1.012 0.000 1.139 237 K HN 0.396 nan 8.250 nan 0.000 0.424 238 P HA -0.158 nan 4.420 nan 0.000 0.221 238 P C 0.910 178.058 177.300 -0.253 0.000 1.145 238 P CA 1.157 64.110 63.100 -0.244 0.000 0.795 238 P CB 0.257 31.915 31.700 -0.070 0.000 0.775 239 S N -2.643 112.876 115.700 -0.302 0.000 2.603 239 S HA 0.022 4.494 4.470 0.004 0.000 0.220 239 S C 0.576 175.145 174.600 -0.051 0.000 0.967 239 S CA -0.240 57.867 58.200 -0.155 0.000 0.920 239 S CB -1.072 62.064 63.200 -0.106 0.000 0.773 239 S HN -0.142 nan 8.310 nan 0.000 0.529 240 F N 3.620 123.482 119.950 -0.146 0.000 2.607 240 F HA 0.339 4.868 4.527 0.004 0.000 0.374 240 F C -1.961 173.658 175.800 -0.302 0.000 1.104 240 F CA -2.584 55.359 58.000 -0.095 0.000 1.296 240 F CB -0.682 38.303 39.000 -0.025 0.000 1.085 240 F HN 0.055 nan 8.300 nan 0.000 0.584 241 P HA 0.096 nan 4.420 nan 0.000 0.269 241 P C -1.008 175.822 177.300 -0.784 0.000 1.215 241 P CA -0.226 62.396 63.100 -0.797 0.000 0.780 241 P CB 0.477 31.259 31.700 -1.530 0.000 0.898 242 K N 2.077 122.096 120.400 -0.635 0.000 2.347 242 K HA 0.260 4.582 4.320 0.004 0.000 0.262 242 K C -0.669 175.722 176.600 -0.349 0.000 1.052 242 K CA -0.313 55.755 56.287 -0.366 0.000 0.946 242 K CB 0.804 33.186 32.500 -0.196 0.000 1.220 242 K HN 0.475 nan 8.250 nan 0.000 0.450 243 W N 1.256 122.527 121.300 -0.048 0.000 2.512 243 W HA 0.449 5.111 4.660 0.004 0.000 0.335 243 W C 0.334 176.857 176.519 0.006 0.000 1.088 243 W CA -1.040 56.296 57.345 -0.016 0.000 1.236 243 W CB 1.433 30.898 29.460 0.008 0.000 1.307 243 W HN 0.475 nan 8.180 nan 0.000 0.567 244 A N 2.701 125.671 122.820 0.249 0.000 2.302 244 A HA 0.499 4.821 4.320 0.004 0.000 0.285 244 A C 0.112 177.789 177.584 0.155 0.000 1.105 244 A CA -0.608 51.523 52.037 0.157 0.000 0.816 244 A CB 0.484 19.548 19.000 0.107 0.000 1.067 244 A HN 0.680 nan 8.150 nan 0.000 0.489 245 R N 0.956 121.534 120.500 0.130 0.000 2.490 245 R HA 0.239 4.581 4.340 0.004 0.000 0.280 245 R C -0.306 176.024 176.300 0.051 0.000 1.077 245 R CA 0.014 56.180 56.100 0.110 0.000 1.065 245 R CB 0.358 30.739 30.300 0.136 0.000 1.003 245 R HN 0.834 nan 8.270 nan 0.000 0.470 246 Q N 1.854 121.647 119.800 -0.013 0.000 2.227 246 Q HA 0.142 4.484 4.340 0.004 0.000 0.245 246 Q C -0.953 174.989 176.000 -0.097 0.000 0.926 246 Q CA -0.829 54.937 55.803 -0.063 0.000 0.895 246 Q CB 1.421 30.088 28.738 -0.117 0.000 1.230 246 Q HN 0.571 nan 8.270 nan 0.000 0.450 247 D N 1.005 121.373 120.400 -0.054 0.000 2.389 247 D HA 0.012 4.654 4.640 0.004 0.000 0.247 247 D C 0.290 176.553 176.300 -0.062 0.000 1.128 247 D CA 0.203 54.201 54.000 -0.004 0.000 0.884 247 D CB 0.534 41.346 40.800 0.021 0.000 1.194 247 D HN 0.438 nan 8.370 nan 0.000 0.441 248 F N 0.944 120.867 119.950 -0.044 0.000 2.333 248 F HA -0.197 4.333 4.527 0.004 0.000 0.300 248 F C 2.593 178.337 175.800 -0.093 0.000 1.083 248 F CA 0.945 58.893 58.000 -0.086 0.000 1.395 248 F CB -0.149 38.787 39.000 -0.108 0.000 1.056 248 F HN 0.325 nan 8.300 nan 0.000 0.529 249 S N -0.269 115.480 115.700 0.082 0.000 2.419 249 S HA -0.253 4.219 4.470 0.004 0.000 0.233 249 S C 1.971 176.559 174.600 -0.020 0.000 1.016 249 S CA 1.283 59.498 58.200 0.024 0.000 0.974 249 S CB -0.474 62.738 63.200 0.021 0.000 0.786 249 S HN 0.512 nan 8.310 nan 0.000 0.492 250 K N 0.633 121.005 120.400 -0.045 0.000 2.314 250 K HA 0.156 4.478 4.320 0.004 0.000 0.198 250 K C 1.642 178.174 176.600 -0.113 0.000 1.045 250 K CA 0.671 56.914 56.287 -0.072 0.000 0.988 250 K CB 0.051 32.508 32.500 -0.072 0.000 0.783 250 K HN 0.330 nan 8.250 nan 0.000 0.484 251 V N 0.879 120.700 119.914 -0.155 0.000 2.446 251 V HA -0.092 4.031 4.120 0.004 0.000 0.244 251 V C 1.419 177.407 176.094 -0.177 0.000 1.039 251 V CA 1.288 63.458 62.300 -0.217 0.000 1.045 251 V CB 0.767 32.354 31.823 -0.392 0.000 0.681 251 V HN 0.327 nan 8.190 nan 0.000 0.459 252 V N -1.862 117.980 119.914 -0.120 0.000 2.727 252 V HA 0.449 4.571 4.120 0.004 0.000 0.336 252 V C -2.531 173.497 176.094 -0.111 0.000 1.228 252 V CA -1.839 60.376 62.300 -0.142 0.000 1.270 252 V CB 0.077 31.780 31.823 -0.200 0.000 1.486 252 V HN 0.310 nan 8.190 nan 0.000 0.638 253 P HA 0.340 nan 4.420 nan 0.000 0.271 253 P C -2.488 174.775 177.300 -0.062 0.000 1.216 253 P CA -0.827 62.236 63.100 -0.061 0.000 0.776 253 P CB 0.937 32.606 31.700 -0.051 0.000 0.881 254 P HA 0.237 nan 4.420 nan 0.000 0.235 254 P C -0.295 176.991 177.300 -0.023 0.000 1.870 254 P CA -0.713 62.369 63.100 -0.030 0.000 1.086 254 P CB 0.117 31.806 31.700 -0.018 0.000 1.797 255 L N 2.330 123.523 121.223 -0.049 0.000 2.485 255 L HA 0.102 4.444 4.340 0.004 0.000 0.275 255 L C 0.420 177.279 176.870 -0.018 0.000 1.207 255 L CA 0.328 55.141 54.840 -0.046 0.000 0.855 255 L CB -0.082 41.881 42.059 -0.160 0.000 1.114 255 L HN 0.143 nan 8.230 nan 0.000 0.485 256 D N 1.730 122.153 120.400 0.038 0.000 2.371 256 D HA 0.036 4.678 4.640 0.004 0.000 0.242 256 D C 0.829 177.141 176.300 0.020 0.000 1.218 256 D CA -0.165 53.863 54.000 0.047 0.000 0.945 256 D CB 0.424 41.280 40.800 0.094 0.000 1.137 256 D HN 0.637 nan 8.370 nan 0.000 0.464 257 E N -0.197 120.019 120.200 0.025 0.000 2.130 257 E HA -0.245 4.107 4.350 0.004 0.000 0.196 257 E C 1.059 177.672 176.600 0.022 0.000 0.998 257 E CA 1.645 58.052 56.400 0.011 0.000 0.806 257 E CB -0.275 29.438 29.700 0.021 0.000 0.738 257 E HN 0.495 nan 8.360 nan 0.000 0.459 258 D N -0.857 119.600 120.400 0.095 0.000 2.097 258 D HA -0.091 4.551 4.640 0.004 0.000 0.195 258 D C 1.844 178.132 176.300 -0.021 0.000 0.989 258 D CA 1.520 55.636 54.000 0.194 0.000 0.827 258 D CB -0.675 40.324 40.800 0.331 0.000 0.966 258 D HN 0.385 nan 8.370 nan 0.000 0.456 259 G N 0.721 109.419 108.800 -0.170 0.000 2.418 259 G HA2 -0.258 3.704 3.960 0.004 0.000 0.217 259 G HA3 -0.258 3.704 3.960 0.004 0.000 0.217 259 G C 1.747 176.355 174.900 -0.487 0.000 1.158 259 G CA 0.316 44.967 45.100 -0.748 0.000 0.771 259 G HN 0.213 nan 8.290 nan 0.000 0.545 260 R N 0.225 120.534 120.500 -0.318 0.000 2.096 260 R HA -0.038 4.304 4.340 0.004 0.000 0.235 260 R C 2.912 178.952 176.300 -0.434 0.000 1.127 260 R CA 1.319 57.209 56.100 -0.349 0.000 0.968 260 R CB -0.450 29.740 30.300 -0.184 0.000 0.861 260 R HN 0.416 nan 8.270 nan 0.000 0.440 261 S N 1.043 116.583 115.700 -0.266 0.000 2.356 261 S HA -0.139 4.334 4.470 0.004 0.000 0.223 261 S C 1.925 176.344 174.600 -0.303 0.000 1.032 261 S CA 1.113 59.201 58.200 -0.186 0.000 1.005 261 S CB -0.175 63.062 63.200 0.062 0.000 0.867 261 S HN 0.230 nan 8.310 nan 0.000 0.449 262 L N 1.436 122.345 121.223 -0.523 0.000 2.017 262 L HA 0.054 4.396 4.340 0.004 0.000 0.208 262 L C 2.213 178.835 176.870 -0.414 0.000 1.073 262 L CA 1.851 56.280 54.840 -0.685 0.000 0.745 262 L CB -1.044 40.420 42.059 -0.993 0.000 0.894 262 L HN 0.462 nan 8.230 nan 0.000 0.432 263 L N -0.897 120.094 121.223 -0.386 0.000 2.042 263 L HA -0.209 4.133 4.340 0.004 0.000 0.210 263 L C 2.724 179.268 176.870 -0.543 0.000 1.076 263 L CA 2.195 56.822 54.840 -0.355 0.000 0.749 263 L CB -1.095 40.685 42.059 -0.464 0.000 0.893 263 L HN 0.498 nan 8.230 nan 0.000 0.432 264 S N -1.171 114.017 115.700 -0.853 0.000 2.370 264 S HA -0.264 4.209 4.470 0.004 0.000 0.226 264 S C 1.936 176.112 174.600 -0.706 0.000 1.033 264 S CA 1.668 59.336 58.200 -0.886 0.000 1.011 264 S CB -0.293 62.400 63.200 -0.846 0.000 0.852 264 S HN 0.705 nan 8.310 nan 0.000 0.457 265 Q N -0.307 119.126 119.800 -0.612 0.000 2.224 265 Q HA 0.025 4.367 4.340 0.004 0.000 0.203 265 Q C 2.110 177.893 176.000 -0.361 0.000 0.970 265 Q CA 1.225 56.655 55.803 -0.621 0.000 0.865 265 Q CB -0.190 28.412 28.738 -0.227 0.000 0.922 265 Q HN 0.626 nan 8.270 nan 0.000 0.445 266 M N -0.224 119.223 119.600 -0.255 0.000 2.506 266 M HA -0.003 4.479 4.480 0.004 0.000 0.260 266 M C 1.190 177.426 176.300 -0.108 0.000 1.104 266 M CA 0.850 56.084 55.300 -0.110 0.000 1.112 266 M CB 0.392 32.944 32.600 -0.080 0.000 1.401 266 M HN 0.118 nan 8.290 nan 0.000 0.473 267 L N -0.869 120.223 121.223 -0.217 0.000 2.818 267 L HA 0.183 4.525 4.340 0.004 0.000 0.243 267 L C -0.002 176.913 176.870 0.075 0.000 1.185 267 L CA -0.468 54.234 54.840 -0.230 0.000 0.988 267 L CB -0.407 41.451 42.059 -0.334 0.000 1.292 267 L HN 0.143 nan 8.230 nan 0.000 0.519 268 H N -0.663 118.453 119.070 0.075 0.000 2.928 268 H HA -0.038 4.520 4.556 0.004 0.000 0.338 268 H C 0.598 175.959 175.328 0.055 0.000 1.047 268 H CA 0.421 56.504 56.048 0.058 0.000 1.435 268 H CB 0.697 30.481 29.762 0.037 0.000 1.428 268 H HN 0.011 nan 8.280 nan 0.000 0.590 269 Y N 0.636 121.014 120.300 0.129 0.000 2.114 269 Y HA -0.186 4.366 4.550 0.003 0.000 0.284 269 Y C 1.403 176.692 175.900 -1.019 0.000 1.143 269 Y CA 1.534 59.465 58.100 -0.282 0.000 1.135 269 Y CB -0.084 38.337 38.460 -0.065 0.000 0.980 269 Y HN 0.576 nan 8.280 nan 0.000 0.499 270 D N 0.807 120.825 120.400 -0.637 0.000 2.363 270 D HA 0.006 4.648 4.640 0.004 0.000 0.263 270 D C -1.951 174.146 176.300 -0.337 0.000 1.258 270 D CA -1.682 51.849 54.000 -0.781 0.000 0.907 270 D CB 1.108 41.749 40.800 -0.265 0.000 1.107 270 D HN 0.064 nan 8.370 nan 0.000 0.495 271 P HA -0.124 nan 4.420 nan 0.000 0.219 271 P C 0.963 178.277 177.300 0.023 0.000 1.146 271 P CA 0.847 63.916 63.100 -0.052 0.000 0.808 271 P CB 0.265 31.986 31.700 0.036 0.000 0.779 272 N N -0.977 117.740 118.700 0.027 0.000 2.396 272 N HA -0.101 4.641 4.740 0.004 0.000 0.180 272 N C 1.336 176.875 175.510 0.048 0.000 1.028 272 N CA 0.999 54.080 53.050 0.052 0.000 0.893 272 N CB -0.155 38.373 38.487 0.067 0.000 0.967 272 N HN -0.166 nan 8.380 nan 0.000 0.440 273 K N 0.183 120.602 120.400 0.031 0.000 2.323 273 K HA 0.126 4.448 4.320 0.004 0.000 0.197 273 K C 0.285 176.978 176.600 0.156 0.000 1.043 273 K CA 0.021 56.337 56.287 0.048 0.000 0.997 273 K CB -0.037 32.431 32.500 -0.055 0.000 0.807 273 K HN 0.144 nan 8.250 nan 0.000 0.497 274 R N 1.353 121.945 120.500 0.153 0.000 2.585 274 R HA 0.055 4.398 4.340 0.004 0.000 0.275 274 R C 0.146 176.536 176.300 0.149 0.000 1.018 274 R CA -0.029 56.185 56.100 0.191 0.000 1.072 274 R CB 0.101 30.496 30.300 0.158 0.000 0.953 274 R HN 0.084 nan 8.270 nan 0.000 0.419 275 I N 3.125 123.770 120.570 0.126 0.000 2.813 275 I HA -0.086 4.086 4.170 0.004 0.000 0.287 275 I C 0.334 176.519 176.117 0.114 0.000 1.196 275 I CA 0.535 61.902 61.300 0.111 0.000 1.421 275 I CB 0.740 38.790 38.000 0.083 0.000 1.365 275 I HN 0.821 nan 8.210 nan 0.000 0.591 276 S N 5.694 121.462 115.700 0.114 0.000 2.652 276 S HA 0.453 4.925 4.470 0.004 0.000 0.270 276 S C 0.995 175.671 174.600 0.128 0.000 1.243 276 S CA -0.210 58.065 58.200 0.125 0.000 0.999 276 S CB 1.647 64.911 63.200 0.106 0.000 0.973 276 S HN 0.806 nan 8.310 nan 0.000 0.544 277 A N 1.377 124.288 122.820 0.152 0.000 1.902 277 A HA -0.082 4.240 4.320 0.004 0.000 0.217 277 A C 2.138 179.746 177.584 0.040 0.000 1.181 277 A CA 1.932 54.020 52.037 0.085 0.000 0.623 277 A CB -1.080 17.948 19.000 0.047 0.000 0.818 277 A HN 0.962 nan 8.150 nan 0.000 0.443 278 K N -0.110 120.320 120.400 0.051 0.000 2.032 278 K HA -0.087 4.236 4.320 0.004 0.000 0.209 278 K C 2.043 178.682 176.600 0.064 0.000 1.048 278 K CA 1.657 57.964 56.287 0.034 0.000 0.927 278 K CB -0.428 32.095 32.500 0.039 0.000 0.712 278 K HN 0.333 nan 8.250 nan 0.000 0.441 279 A N 0.527 123.401 122.820 0.089 0.000 1.969 279 A HA -0.031 4.291 4.320 0.004 0.000 0.218 279 A C 2.315 180.002 177.584 0.170 0.000 1.169 279 A CA 1.738 53.845 52.037 0.117 0.000 0.635 279 A CB -0.882 18.185 19.000 0.111 0.000 0.810 279 A HN 0.482 nan 8.150 nan 0.000 0.445 280 A N -0.157 122.765 122.820 0.169 0.000 1.933 280 A HA -0.037 4.285 4.320 0.004 0.000 0.218 280 A C 2.073 179.883 177.584 0.377 0.000 1.175 280 A CA 1.401 53.588 52.037 0.250 0.000 0.628 280 A CB -0.576 18.533 19.000 0.182 0.000 0.814 280 A HN 0.477 nan 8.150 nan 0.000 0.444 281 L N -1.040 120.291 121.223 0.180 0.000 2.191 281 L HA -0.162 4.180 4.340 0.004 0.000 0.212 281 L C 2.666 179.747 176.870 0.353 0.000 1.103 281 L CA 0.896 55.806 54.840 0.117 0.000 0.769 281 L CB -0.285 41.703 42.059 -0.118 0.000 0.908 281 L HN 0.441 nan 8.230 nan 0.000 0.438 282 A N -2.385 120.611 122.820 0.294 0.000 2.275 282 A HA -0.034 4.288 4.320 0.004 0.000 0.212 282 A C 0.936 178.688 177.584 0.281 0.000 1.201 282 A CA -0.158 52.031 52.037 0.253 0.000 0.843 282 A CB -0.542 18.551 19.000 0.154 0.000 0.873 282 A HN 0.297 nan 8.150 nan 0.000 0.492 283 H N 0.676 119.925 119.070 0.298 0.000 2.790 283 H HA 0.087 4.645 4.556 0.004 0.000 0.358 283 H C -1.755 173.678 175.328 0.175 0.000 1.103 283 H CA -1.025 55.146 56.048 0.205 0.000 1.426 283 H CB 1.131 31.000 29.762 0.178 0.000 1.424 283 H HN 0.000 nan 8.280 nan 0.000 0.599 284 P HA -0.165 nan 4.420 nan 0.000 0.221 284 P C 1.367 178.759 177.300 0.153 0.000 1.145 284 P CA 0.798 63.902 63.100 0.006 0.000 0.795 284 P CB -0.202 31.423 31.700 -0.124 0.000 0.775 285 F N -0.414 119.639 119.950 0.172 0.000 2.202 285 F HA -0.157 4.372 4.527 0.003 0.000 0.301 285 F C 1.373 176.969 175.800 -0.340 0.000 1.082 285 F CA 1.405 59.299 58.000 -0.177 0.000 1.313 285 F CB -0.607 38.095 39.000 -0.497 0.000 1.024 285 F HN -0.173 nan 8.300 nan 0.000 0.495 286 F N -0.211 119.776 119.950 0.062 0.000 2.732 286 F HA 0.111 4.640 4.527 0.003 0.000 0.303 286 F C 2.240 177.923 175.800 -0.195 0.000 1.110 286 F CA 0.021 57.923 58.000 -0.165 0.000 1.355 286 F CB -1.017 37.971 39.000 -0.021 0.000 1.081 286 F HN 0.036 nan 8.300 nan 0.000 0.565 287 Q N 1.422 121.225 119.800 0.004 0.000 2.152 287 Q HA -0.224 4.118 4.340 0.004 0.000 0.206 287 Q C 0.726 176.679 176.000 -0.078 0.000 0.985 287 Q CA 2.089 57.880 55.803 -0.021 0.000 0.863 287 Q CB -0.202 28.524 28.738 -0.018 0.000 0.904 287 Q HN 0.505 nan 8.270 nan 0.000 0.422 288 D N -0.562 119.762 120.400 -0.127 0.000 2.525 288 D HA 0.052 4.694 4.640 0.004 0.000 0.229 288 D C 0.227 176.419 176.300 -0.180 0.000 1.202 288 D CA -0.358 53.560 54.000 -0.137 0.000 0.828 288 D CB -0.259 40.467 40.800 -0.124 0.000 1.008 288 D HN -0.043 nan 8.370 nan 0.000 0.493 289 V N 1.315 121.094 119.914 -0.224 0.000 2.763 289 V HA 0.354 4.476 4.120 0.004 0.000 0.306 289 V C 0.463 176.420 176.094 -0.229 0.000 1.059 289 V CA 0.906 63.041 62.300 -0.275 0.000 1.138 289 V CB 0.812 32.336 31.823 -0.497 0.000 0.940 289 V HN 0.641 nan 8.190 nan 0.000 0.489 290 T N 3.197 117.646 114.554 -0.175 0.000 2.716 290 T HA 0.497 4.849 4.350 0.004 0.000 0.286 290 T C -0.613 174.032 174.700 -0.091 0.000 1.052 290 T CA -0.856 61.172 62.100 -0.120 0.000 1.024 290 T CB 1.647 70.460 68.868 -0.092 0.000 1.349 290 T HN 0.644 nan 8.240 nan 0.000 0.525 291 K N 1.858 122.223 120.400 -0.058 0.000 2.624 291 K HA 0.435 4.757 4.320 0.004 0.000 0.200 291 K C -2.672 173.906 176.600 -0.036 0.000 1.036 291 K CA -1.614 54.653 56.287 -0.034 0.000 1.029 291 K CB 0.455 32.953 32.500 -0.004 0.000 1.317 291 K HN 0.423 nan 8.250 nan 0.000 0.555 292 P HA 0.072 nan 4.420 nan 0.000 0.274 292 P C -0.872 176.407 177.300 -0.036 0.000 1.246 292 P CA -0.623 62.449 63.100 -0.048 0.000 0.795 292 P CB 0.802 32.463 31.700 -0.065 0.000 1.006 293 V N 1.518 121.427 119.914 -0.008 0.000 2.407 293 V HA 0.386 4.508 4.120 0.004 0.000 0.278 293 V C -1.750 174.367 176.094 0.038 0.000 1.037 293 V CA -1.635 60.673 62.300 0.013 0.000 0.900 293 V CB 0.536 32.375 31.823 0.026 0.000 0.983 293 V HN 0.601 nan 8.190 nan 0.000 0.459 294 P HA 0.230 nan 4.420 nan 0.000 0.279 294 P C -0.762 176.641 177.300 0.173 0.000 1.252 294 P CA -0.413 62.751 63.100 0.106 0.000 0.811 294 P CB 0.843 32.503 31.700 -0.067 0.000 1.035 295 H N 2.372 121.555 119.070 0.189 0.000 2.690 295 H HA 0.331 4.889 4.556 0.004 0.000 0.289 295 H C -0.826 174.623 175.328 0.201 0.000 1.089 295 H CA -0.441 55.694 56.048 0.146 0.000 1.299 295 H CB 0.180 30.009 29.762 0.113 0.000 1.405 295 H HN 0.283 nan 8.280 nan 0.000 0.463 296 L N 5.070 126.137 121.223 -0.260 0.000 2.307 296 L HA 0.363 4.705 4.340 0.004 0.000 0.284 296 L C 0.267 176.948 176.870 -0.315 0.000 1.023 296 L CA -0.928 53.810 54.840 -0.170 0.000 0.810 296 L CB 1.561 43.559 42.059 -0.102 0.000 1.231 296 L HN 0.388 nan 8.230 nan 0.000 0.423 297 R N 4.040 124.445 120.500 -0.159 0.000 2.272 297 R HA 0.567 4.909 4.340 0.004 0.000 0.323 297 R C -0.692 175.589 176.300 -0.031 0.000 1.002 297 R CA -0.403 55.633 56.100 -0.108 0.000 0.900 297 R CB 0.515 30.797 30.300 -0.031 0.000 1.151 297 R HN 0.542 nan 8.270 nan 0.000 0.507 298 L N 0.000 121.199 121.223 -0.041 0.000 2.949 298 L HA 0.000 4.342 4.340 0.004 0.000 0.249 298 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 298 L CB 0.000 42.024 42.059 -0.059 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502