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 2ggs_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRTLITGASG QLGIELSRLL SERHEVIKVY NSSEIQGGYK LDLTDFPRLE DATA SEQUENCE DFIIKKRPDV IINAAAMTDV DKCEIEKEKA YKINAEAVRH IVRAGKVIDS DATA SEQUENCE YIVHISTDYV FDGEKGNYKE EDIPNPINYY GLSKLLGETF ALQDDSLIIR DATA SEQUENCE TSGIFRNKGF PIYVYKTLKE GKTVFAFKGY YSPISARKLA SAILELLELR DATA SEQUENCE KTGIIHVAGE RISRFELALK IKEKFNLPGE VKEVDEVRGW IAKRPYDSSL DATA SEQUENCE DSSRARKILS TDFYTLDLDG MVV 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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 R N -0.415 120.116 120.500 0.052 0.000 3.338 2 R HA -0.218 4.122 4.340 -0.000 0.000 0.618 2 R C -0.554 175.776 176.300 0.050 0.000 0.284 2 R CA 2.641 58.785 56.100 0.074 0.000 0.902 2 R CB -1.857 28.523 30.300 0.134 0.000 0.624 2 R HN 0.767 nan 8.270 nan 0.000 0.363 3 T N 1.232 115.815 114.554 0.049 0.000 2.786 3 T HA 0.523 4.873 4.350 -0.000 0.000 0.283 3 T C -0.454 174.271 174.700 0.042 0.000 0.992 3 T CA -0.529 61.583 62.100 0.021 0.000 0.954 3 T CB 1.281 70.136 68.868 -0.022 0.000 0.934 3 T HN 0.240 nan 8.240 nan 0.000 0.440 4 L N 5.142 126.389 121.223 0.040 0.000 2.275 4 L HA 0.645 4.985 4.340 -0.000 0.000 0.288 4 L C -1.089 175.812 176.870 0.051 0.000 1.046 4 L CA -0.787 54.096 54.840 0.073 0.000 0.805 4 L CB 0.434 42.548 42.059 0.091 0.000 1.193 4 L HN 0.637 nan 8.230 nan 0.000 0.426 5 I N 4.574 125.183 120.570 0.065 0.000 2.355 5 I HA 0.266 4.435 4.170 -0.000 0.000 0.288 5 I C 0.429 176.576 176.117 0.049 0.000 0.999 5 I CA -0.451 60.874 61.300 0.042 0.000 1.163 5 I CB 1.863 39.888 38.000 0.041 0.000 1.316 5 I HN 0.610 nan 8.210 nan 0.000 0.454 6 T N 1.521 116.093 114.554 0.030 0.000 2.849 6 T HA 0.472 4.821 4.350 -0.000 0.000 0.284 6 T C 1.075 175.791 174.700 0.027 0.000 1.004 6 T CA 0.050 62.163 62.100 0.021 0.000 1.021 6 T CB 1.487 70.365 68.868 0.016 0.000 1.013 6 T HN 1.031 nan 8.240 nan 0.000 0.527 7 G N 0.291 109.109 108.800 0.031 0.000 2.323 7 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.292 7 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.292 7 G C 0.866 175.799 174.900 0.056 0.000 1.040 7 G CA 0.151 45.275 45.100 0.041 0.000 0.942 7 G HN 1.474 nan 8.290 nan 0.000 0.506 8 A N -0.133 122.741 122.820 0.090 0.000 2.119 8 A HA 0.327 4.647 4.320 -0.000 0.000 0.217 8 A C 2.445 180.077 177.584 0.080 0.000 1.153 8 A CA 2.116 54.211 52.037 0.096 0.000 0.692 8 A CB -0.246 18.843 19.000 0.148 0.000 0.799 8 A HN 1.740 nan 8.150 nan 0.000 0.458 9 S N -0.880 114.873 115.700 0.088 0.000 2.575 9 S HA 0.371 4.841 4.470 -0.000 0.000 0.215 9 S C 1.049 175.661 174.600 0.019 0.000 0.966 9 S CA 0.233 58.453 58.200 0.033 0.000 0.911 9 S CB -0.386 62.824 63.200 0.016 0.000 0.780 9 S HN 0.575 nan 8.310 nan 0.000 0.514 10 G N 0.909 109.725 108.800 0.026 0.000 2.621 10 G HA2 0.322 4.282 3.960 -0.000 0.000 0.271 10 G HA3 0.322 4.282 3.960 -0.000 0.000 0.271 10 G C 0.507 175.410 174.900 0.004 0.000 1.236 10 G CA -0.515 44.594 45.100 0.015 0.000 0.958 10 G HN 0.381 nan 8.290 nan 0.000 0.512 11 Q N -1.056 118.745 119.800 0.002 0.000 2.030 11 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 11 Q C 2.473 178.460 176.000 -0.022 0.000 0.986 11 Q CA 1.218 57.017 55.803 -0.007 0.000 0.843 11 Q CB -0.343 28.395 28.738 -0.001 0.000 0.904 11 Q HN 0.375 nan 8.270 nan 0.000 0.420 12 L N 0.917 122.124 121.223 -0.026 0.000 2.093 12 L HA -0.026 4.313 4.340 -0.000 0.000 0.208 12 L C 2.132 178.985 176.870 -0.028 0.000 1.085 12 L CA 2.216 57.033 54.840 -0.039 0.000 0.755 12 L CB -1.059 40.972 42.059 -0.047 0.000 0.904 12 L HN 0.211 nan 8.230 nan 0.000 0.435 13 G N -0.267 108.525 108.800 -0.013 0.000 2.421 13 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.216 13 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.216 13 G C 1.650 176.552 174.900 0.003 0.000 1.171 13 G CA 1.157 46.258 45.100 0.001 0.000 0.775 13 G HN 0.466 nan 8.290 nan 0.000 0.543 14 I N 0.565 121.134 120.570 -0.002 0.000 2.163 14 I HA -0.145 4.024 4.170 -0.000 0.000 0.243 14 I C 2.785 178.897 176.117 -0.009 0.000 1.085 14 I CA 1.157 62.454 61.300 -0.006 0.000 1.347 14 I CB -0.139 37.853 38.000 -0.012 0.000 1.044 14 I HN 0.095 nan 8.210 nan 0.000 0.408 15 E N 0.723 120.913 120.200 -0.018 0.000 2.077 15 E HA -0.168 4.181 4.350 -0.000 0.000 0.193 15 E C 2.363 178.953 176.600 -0.016 0.000 0.989 15 E CA 1.126 57.513 56.400 -0.021 0.000 0.800 15 E CB -0.395 29.283 29.700 -0.037 0.000 0.746 15 E HN 0.487 nan 8.360 nan 0.000 0.452 16 L N 0.975 122.186 121.223 -0.020 0.000 1.989 16 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 16 L C 2.549 179.418 176.870 -0.003 0.000 1.071 16 L CA 1.378 56.206 54.840 -0.020 0.000 0.749 16 L CB -0.451 41.591 42.059 -0.029 0.000 0.890 16 L HN 0.044 nan 8.230 nan 0.000 0.431 17 S N -0.663 115.042 115.700 0.009 0.000 2.359 17 S HA -0.272 4.198 4.470 -0.000 0.000 0.224 17 S C 1.976 176.593 174.600 0.028 0.000 1.035 17 S CA 1.507 59.723 58.200 0.026 0.000 1.018 17 S CB -0.424 62.794 63.200 0.030 0.000 0.876 17 S HN 0.320 nan 8.310 nan 0.000 0.448 18 R N 0.857 121.367 120.500 0.016 0.000 2.112 18 R HA -0.130 4.210 4.340 -0.000 0.000 0.242 18 R C 2.229 178.545 176.300 0.026 0.000 1.137 18 R CA 1.626 57.736 56.100 0.016 0.000 0.944 18 R CB -0.481 29.822 30.300 0.005 0.000 0.857 18 R HN 0.370 nan 8.270 nan 0.000 0.435 19 L N 0.261 121.498 121.223 0.023 0.000 2.093 19 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 19 L C 2.340 179.252 176.870 0.070 0.000 1.085 19 L CA 0.905 55.766 54.840 0.035 0.000 0.755 19 L CB -0.167 41.902 42.059 0.018 0.000 0.904 19 L HN 0.286 nan 8.230 nan 0.000 0.435 20 L N -1.498 119.765 121.223 0.067 0.000 2.341 20 L HA -0.044 4.296 4.340 -0.000 0.000 0.214 20 L C 2.398 179.387 176.870 0.199 0.000 1.115 20 L CA 0.274 55.191 54.840 0.128 0.000 0.820 20 L CB -0.195 41.873 42.059 0.016 0.000 0.944 20 L HN 0.104 nan 8.230 nan 0.000 0.452 21 S N -0.233 115.534 115.700 0.111 0.000 2.528 21 S HA -0.150 4.319 4.470 -0.000 0.000 0.244 21 S C 1.494 176.135 174.600 0.067 0.000 0.982 21 S CA 0.633 58.885 58.200 0.088 0.000 0.953 21 S CB -0.245 62.989 63.200 0.056 0.000 0.754 21 S HN 0.432 nan 8.310 nan 0.000 0.529 22 E N 0.632 120.875 120.200 0.072 0.000 2.028 22 E HA -0.226 4.124 4.350 -0.000 0.000 0.217 22 E C 1.726 178.307 176.600 -0.033 0.000 1.039 22 E CA 1.337 57.745 56.400 0.014 0.000 0.882 22 E CB -0.054 29.653 29.700 0.012 0.000 0.794 22 E HN 0.341 nan 8.360 nan 0.000 0.488 23 R N -2.456 117.979 120.500 -0.108 0.000 2.016 23 R HA -0.090 4.250 4.340 -0.000 0.000 0.257 23 R C -0.653 175.250 176.300 -0.660 0.000 0.572 23 R CA 0.745 56.648 56.100 -0.329 0.000 1.612 23 R CB -0.629 29.505 30.300 -0.278 0.000 1.375 23 R HN 0.351 nan 8.270 nan 0.000 0.442 24 H N -0.181 118.903 119.070 0.023 0.000 2.961 24 H HA 0.324 4.880 4.556 -0.001 0.000 0.371 24 H C -1.296 174.051 175.328 0.031 0.000 1.190 24 H CA -0.638 55.426 56.048 0.027 0.000 1.138 24 H CB 1.697 31.475 29.762 0.028 0.000 1.816 24 H HN 0.138 nan 8.280 nan 0.000 0.551 25 E N 2.132 122.423 120.200 0.152 0.000 2.194 25 E HA 0.356 4.706 4.350 -0.000 0.000 0.284 25 E C -1.043 175.625 176.600 0.114 0.000 1.035 25 E CA -0.540 55.924 56.400 0.106 0.000 0.836 25 E CB 0.731 30.479 29.700 0.079 0.000 1.070 25 E HN 0.311 nan 8.360 nan 0.000 0.401 26 V N 6.746 126.728 119.914 0.112 0.000 2.417 26 V HA 0.320 4.440 4.120 -0.000 0.000 0.291 26 V C -0.014 176.171 176.094 0.152 0.000 1.024 26 V CA -0.665 61.703 62.300 0.114 0.000 0.861 26 V CB 1.344 33.228 31.823 0.101 0.000 0.985 26 V HN 0.618 nan 8.190 nan 0.000 0.436 27 I N 5.158 125.825 120.570 0.161 0.000 2.306 27 I HA 0.352 4.522 4.170 -0.000 0.000 0.288 27 I C 0.258 176.528 176.117 0.255 0.000 1.036 27 I CA -0.215 61.234 61.300 0.248 0.000 1.221 27 I CB 0.709 38.814 38.000 0.174 0.000 1.385 27 I HN 0.470 nan 8.210 nan 0.000 0.472 28 K N 5.424 126.014 120.400 0.316 0.000 2.262 28 K HA 0.443 4.763 4.320 -0.000 0.000 0.282 28 K C -0.687 176.065 176.600 0.253 0.000 1.066 28 K CA -0.468 55.975 56.287 0.261 0.000 0.901 28 K CB 1.686 34.346 32.500 0.266 0.000 1.089 28 K HN 0.309 nan 8.250 nan 0.000 0.476 29 V N 5.854 125.842 119.914 0.124 0.000 2.240 29 V HA 0.138 4.258 4.120 -0.000 0.000 0.265 29 V C -0.562 175.533 176.094 0.002 0.000 1.073 29 V CA -0.805 61.473 62.300 -0.036 0.000 0.857 29 V CB -1.058 30.696 31.823 -0.114 0.000 1.114 29 V HN 0.593 nan 8.190 nan 0.000 0.469 30 Y N 2.385 122.689 120.300 0.006 0.000 2.408 30 Y HA 0.673 5.223 4.550 -0.001 0.000 0.324 30 Y C 0.789 176.675 175.900 -0.022 0.000 1.302 30 Y CA -0.748 57.349 58.100 -0.006 0.000 1.384 30 Y CB 0.698 39.156 38.460 -0.002 0.000 1.367 30 Y HN 0.269 nan 8.280 nan 0.000 0.525 31 N N -0.956 117.858 118.700 0.190 0.000 3.326 31 N HA -0.016 4.724 4.740 -0.000 0.000 0.234 31 N C 1.506 177.107 175.510 0.151 0.000 1.050 31 N CA 1.152 54.243 53.050 0.068 0.000 1.141 31 N CB 0.228 38.732 38.487 0.029 0.000 1.551 31 N HN 0.680 nan 8.380 nan 0.000 0.630 32 S N -0.989 114.789 115.700 0.131 0.000 2.371 32 S HA 0.210 4.680 4.470 -0.000 0.000 0.221 32 S C 0.480 175.140 174.600 0.100 0.000 1.036 32 S CA 0.428 58.686 58.200 0.097 0.000 0.965 32 S CB -0.469 62.763 63.200 0.053 0.000 0.845 32 S HN 0.277 nan 8.310 nan 0.000 0.475 33 S N 1.538 117.287 115.700 0.081 0.000 2.448 33 S HA 0.365 4.835 4.470 -0.000 0.000 0.320 33 S C -0.602 173.848 174.600 -0.249 0.000 1.071 33 S CA -0.635 57.542 58.200 -0.038 0.000 1.113 33 S CB 0.848 64.028 63.200 -0.033 0.000 0.972 33 S HN 0.564 nan 8.310 nan 0.000 0.465 34 E N 3.831 123.776 120.200 -0.425 0.000 2.415 34 E HA 0.236 4.586 4.350 -0.000 0.000 0.262 34 E C 0.344 176.548 176.600 -0.660 0.000 1.038 34 E CA 0.149 55.969 56.400 -0.966 0.000 0.921 34 E CB 0.637 30.027 29.700 -0.516 0.000 0.950 34 E HN 0.768 nan 8.360 nan 0.000 0.438 35 I N 1.378 121.512 120.570 -0.726 0.000 3.861 35 I HA 0.059 4.229 4.170 -0.000 0.000 0.267 35 I C 0.345 176.358 176.117 -0.173 0.000 0.933 35 I CA -0.321 60.796 61.300 -0.305 0.000 2.302 35 I CB 0.552 38.450 38.000 -0.170 0.000 1.574 35 I HN 0.484 nan 8.210 nan 0.000 0.472 36 Q N 0.160 119.910 119.800 -0.084 0.000 2.802 36 Q HA 0.294 4.633 4.340 -0.000 0.000 0.296 36 Q C 0.381 176.397 176.000 0.027 0.000 0.983 36 Q CA 0.296 56.084 55.803 -0.025 0.000 0.615 36 Q CB -0.409 28.326 28.738 -0.004 0.000 4.005 36 Q HN 0.455 nan 8.270 nan 0.000 0.260 37 G N 1.379 110.209 108.800 0.051 0.000 2.819 37 G HA2 0.374 4.333 3.960 -0.000 0.000 0.272 37 G HA3 0.374 4.333 3.960 -0.000 0.000 0.272 37 G C 0.129 175.095 174.900 0.110 0.000 0.701 37 G CA 0.839 45.975 45.100 0.060 0.000 2.095 37 G HN 0.266 nan 8.290 nan 0.000 0.577 38 G N -0.368 108.463 108.800 0.053 0.000 2.569 38 G HA2 0.631 4.590 3.960 -0.000 0.000 0.300 38 G HA3 0.631 4.590 3.960 -0.000 0.000 0.300 38 G C -1.680 173.080 174.900 -0.232 0.000 1.269 38 G CA -0.971 44.249 45.100 0.201 0.000 0.959 38 G HN 0.244 nan 8.290 nan 0.000 0.478 39 Y N -0.320 119.855 120.300 -0.208 0.000 2.373 39 Y HA 0.453 5.003 4.550 -0.000 0.000 0.336 39 Y C 0.258 175.772 175.900 -0.645 0.000 0.979 39 Y CA -0.894 57.018 58.100 -0.314 0.000 1.080 39 Y CB 2.739 41.088 38.460 -0.186 0.000 1.190 39 Y HN 0.439 nan 8.280 nan 0.000 0.446 40 K N 3.569 123.705 120.400 -0.440 0.000 2.284 40 K HA 0.571 4.891 4.320 -0.000 0.000 0.287 40 K C -1.790 174.649 176.600 -0.267 0.000 1.081 40 K CA -0.299 55.721 56.287 -0.444 0.000 0.910 40 K CB 0.303 32.624 32.500 -0.299 0.000 1.088 40 K HN 0.610 nan 8.250 nan 0.000 0.478 41 L N 4.174 125.225 121.223 -0.287 0.000 2.528 41 L HA 0.288 4.628 4.340 -0.000 0.000 0.267 41 L C -1.596 175.145 176.870 -0.214 0.000 0.961 41 L CA -0.503 54.169 54.840 -0.279 0.000 0.866 41 L CB 1.813 43.605 42.059 -0.445 0.000 1.248 41 L HN 0.593 nan 8.230 nan 0.000 0.404 42 D N 3.834 124.128 120.400 -0.176 0.000 2.338 42 D HA 0.086 4.725 4.640 -0.000 0.000 0.255 42 D C 0.921 177.114 176.300 -0.179 0.000 1.237 42 D CA -0.029 53.876 54.000 -0.159 0.000 0.883 42 D CB 1.234 41.941 40.800 -0.155 0.000 1.087 42 D HN 0.547 nan 8.370 nan 0.000 0.485 43 L N 3.716 124.856 121.223 -0.140 0.000 2.362 43 L HA -0.074 4.266 4.340 -0.000 0.000 0.219 43 L C 2.312 179.099 176.870 -0.139 0.000 1.134 43 L CA 1.410 56.194 54.840 -0.093 0.000 0.807 43 L CB -0.414 41.630 42.059 -0.026 0.000 0.927 43 L HN 0.608 nan 8.230 nan 0.000 0.447 44 T N -5.312 109.059 114.554 -0.305 0.000 3.107 44 T HA 0.011 4.361 4.350 -0.000 0.000 0.249 44 T C 0.809 174.847 174.700 -1.103 0.000 1.096 44 T CA -0.175 61.497 62.100 -0.713 0.000 1.012 44 T CB -0.307 68.342 68.868 -0.366 0.000 0.977 44 T HN 0.084 nan 8.240 nan 0.000 0.527 45 D N 0.797 120.823 120.400 -0.623 0.000 2.494 45 D HA 0.230 4.869 4.640 -0.000 0.000 0.217 45 D C 0.135 176.205 176.300 -0.383 0.000 1.153 45 D CA -1.064 52.651 54.000 -0.475 0.000 0.954 45 D CB -0.264 40.384 40.800 -0.253 0.000 1.034 45 D HN 0.136 nan 8.370 nan 0.000 0.518 46 F N 2.601 122.407 119.950 -0.241 0.000 2.146 46 F HA 0.044 4.571 4.527 -0.000 0.000 0.298 46 F C -0.530 175.131 175.800 -0.232 0.000 1.096 46 F CA 0.144 57.917 58.000 -0.378 0.000 1.275 46 F CB -1.786 36.644 39.000 -0.950 0.000 1.008 46 F HN 0.358 nan 8.300 nan 0.000 0.480 47 P HA -0.175 nan 4.420 nan 0.000 0.215 47 P C 1.689 179.000 177.300 0.018 0.000 1.153 47 P CA 1.727 64.837 63.100 0.015 0.000 0.853 47 P CB -0.086 31.615 31.700 0.001 0.000 0.788 48 R N -0.672 119.821 120.500 -0.012 0.000 2.081 48 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 48 R C 2.173 178.496 176.300 0.039 0.000 1.131 48 R CA 1.094 57.195 56.100 0.002 0.000 0.960 48 R CB -1.056 29.218 30.300 -0.042 0.000 0.856 48 R HN 0.079 nan 8.270 nan 0.000 0.436 49 L N 1.434 122.666 121.223 0.016 0.000 2.012 49 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 49 L C 1.662 178.607 176.870 0.125 0.000 1.073 49 L CA 1.902 56.773 54.840 0.052 0.000 0.748 49 L CB -0.395 41.701 42.059 0.061 0.000 0.891 49 L HN 0.196 nan 8.230 nan 0.000 0.431 50 E N -0.686 119.578 120.200 0.106 0.000 2.047 50 E HA -0.264 4.085 4.350 -0.000 0.000 0.191 50 E C 1.861 178.509 176.600 0.081 0.000 0.987 50 E CA 1.324 57.782 56.400 0.097 0.000 0.799 50 E CB -0.252 29.504 29.700 0.094 0.000 0.752 50 E HN 0.614 nan 8.360 nan 0.000 0.449 51 D N 0.293 120.738 120.400 0.075 0.000 2.133 51 D HA -0.209 4.431 4.640 -0.000 0.000 0.195 51 D C 1.689 178.024 176.300 0.057 0.000 0.997 51 D CA 0.923 54.955 54.000 0.053 0.000 0.840 51 D CB -0.186 40.643 40.800 0.049 0.000 0.947 51 D HN 0.097 nan 8.370 nan 0.000 0.452 52 F N 0.461 120.380 119.950 -0.053 0.000 2.102 52 F HA -0.069 4.458 4.527 -0.001 0.000 0.298 52 F C 2.082 177.826 175.800 -0.094 0.000 1.105 52 F CA 1.284 59.229 58.000 -0.091 0.000 1.239 52 F CB -0.176 38.758 39.000 -0.111 0.000 0.991 52 F HN -0.012 nan 8.300 nan 0.000 0.474 53 I N 0.082 120.719 120.570 0.110 0.000 2.226 53 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 53 I C 2.272 178.340 176.117 -0.081 0.000 1.100 53 I CA 1.444 62.748 61.300 0.007 0.000 1.374 53 I CB -0.440 37.602 38.000 0.070 0.000 1.057 53 I HN 0.150 nan 8.210 nan 0.000 0.413 54 I N 0.337 120.875 120.570 -0.054 0.000 2.252 54 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 54 I C 2.369 178.424 176.117 -0.104 0.000 1.102 54 I CA 1.151 62.416 61.300 -0.059 0.000 1.385 54 I CB -0.290 37.693 38.000 -0.028 0.000 1.064 54 I HN 0.113 nan 8.210 nan 0.000 0.414 55 K N 0.660 120.966 120.400 -0.155 0.000 2.116 55 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 55 K C 1.929 178.372 176.600 -0.261 0.000 1.052 55 K CA 1.015 57.190 56.287 -0.187 0.000 0.952 55 K CB -0.253 32.137 32.500 -0.184 0.000 0.729 55 K HN 0.180 nan 8.250 nan 0.000 0.446 56 K N 0.628 120.778 120.400 -0.416 0.000 2.296 56 K HA 0.058 4.378 4.320 -0.000 0.000 0.200 56 K C 0.042 176.507 176.600 -0.223 0.000 1.048 56 K CA 0.085 56.117 56.287 -0.426 0.000 0.966 56 K CB 0.038 32.082 32.500 -0.761 0.000 0.754 56 K HN 0.167 nan 8.250 nan 0.000 0.466 57 R N 0.768 121.170 120.500 -0.164 0.000 3.264 57 R HA -0.120 4.220 4.340 -0.000 0.000 0.251 57 R C -2.387 173.881 176.300 -0.053 0.000 0.971 57 R CA 0.048 56.098 56.100 -0.085 0.000 0.658 57 R CB -1.880 28.381 30.300 -0.065 0.000 1.095 57 R HN 0.256 nan 8.270 nan 0.000 0.443 58 P HA 0.005 nan 4.420 nan 0.000 0.271 58 P C 0.058 177.368 177.300 0.017 0.000 1.216 58 P CA -0.071 63.024 63.100 -0.007 0.000 0.776 58 P CB 0.675 32.379 31.700 0.006 0.000 0.881 59 D N 0.839 121.260 120.400 0.034 0.000 2.183 59 D HA -0.010 4.629 4.640 -0.000 0.000 0.203 59 D C 0.566 176.918 176.300 0.087 0.000 0.969 59 D CA 1.377 55.412 54.000 0.058 0.000 0.842 59 D CB 0.224 41.065 40.800 0.070 0.000 0.957 59 D HN 0.154 nan 8.370 nan 0.000 0.484 60 V N 1.095 121.043 119.914 0.057 0.000 2.709 60 V HA 0.391 4.511 4.120 -0.000 0.000 0.308 60 V C -0.288 175.797 176.094 -0.015 0.000 1.062 60 V CA -0.743 61.570 62.300 0.022 0.000 0.901 60 V CB 2.835 34.645 31.823 -0.022 0.000 1.003 60 V HN -0.128 nan 8.190 nan 0.000 0.425 61 I N 5.129 125.673 120.570 -0.043 0.000 2.418 61 I HA 0.530 4.699 4.170 -0.000 0.000 0.287 61 I C -0.609 175.465 176.117 -0.071 0.000 1.008 61 I CA -0.408 60.875 61.300 -0.028 0.000 1.104 61 I CB 1.911 39.914 38.000 0.004 0.000 1.264 61 I HN 0.588 nan 8.210 nan 0.000 0.438 62 I N 5.965 126.500 120.570 -0.058 0.000 2.354 62 I HA 0.378 4.547 4.170 -0.000 0.000 0.286 62 I C -0.549 175.551 176.117 -0.028 0.000 1.007 62 I CA -0.340 60.917 61.300 -0.071 0.000 1.167 62 I CB 0.839 38.772 38.000 -0.111 0.000 1.320 62 I HN 0.523 nan 8.210 nan 0.000 0.458 63 N N 5.976 124.672 118.700 -0.006 0.000 2.555 63 N HA 0.381 5.121 4.740 -0.000 0.000 0.244 63 N C 0.395 175.895 175.510 -0.016 0.000 1.114 63 N CA 0.134 53.205 53.050 0.036 0.000 0.963 63 N CB 1.280 39.855 38.487 0.147 0.000 1.276 63 N HN 0.738 nan 8.380 nan 0.000 0.510 64 A N 2.349 125.157 122.820 -0.020 0.000 2.267 64 A HA 0.469 4.789 4.320 -0.000 0.000 0.213 64 A C 0.914 178.495 177.584 -0.006 0.000 1.192 64 A CA -0.041 51.974 52.037 -0.036 0.000 0.851 64 A CB -0.084 18.897 19.000 -0.032 0.000 0.881 64 A HN 0.633 nan 8.150 nan 0.000 0.494 65 A N 0.240 123.071 122.820 0.017 0.000 2.477 65 A HA 0.627 4.947 4.320 -0.000 0.000 0.246 65 A C 0.340 177.951 177.584 0.045 0.000 1.078 65 A CA 0.598 52.653 52.037 0.031 0.000 0.770 65 A CB -0.113 18.905 19.000 0.031 0.000 1.011 65 A HN 1.722 nan 8.150 nan 0.000 0.494 66 A N 2.299 125.152 122.820 0.054 0.000 2.597 66 A HA 0.604 4.924 4.320 -0.000 0.000 0.292 66 A C -0.629 177.011 177.584 0.092 0.000 1.057 66 A CA -0.427 51.660 52.037 0.082 0.000 0.674 66 A CB 0.711 19.774 19.000 0.105 0.000 1.278 66 A HN 1.194 nan 8.150 nan 0.000 0.416 67 M N 2.659 122.333 119.600 0.122 0.000 2.094 67 M HA 0.309 4.789 4.480 -0.000 0.000 0.348 67 M C 0.898 177.298 176.300 0.166 0.000 1.267 67 M CA 0.474 55.845 55.300 0.118 0.000 1.125 67 M CB 0.477 33.152 32.600 0.125 0.000 1.527 67 M HN 0.901 nan 8.290 nan 0.000 0.447 68 T N -0.706 113.870 114.554 0.037 0.000 3.023 68 T HA 0.121 4.471 4.350 -0.000 0.000 0.253 68 T C 0.411 174.906 174.700 -0.342 0.000 1.038 68 T CA -0.334 61.675 62.100 -0.151 0.000 0.962 68 T CB -0.043 68.763 68.868 -0.103 0.000 1.018 68 T HN 0.606 nan 8.240 nan 0.000 0.521 69 D N 2.002 122.301 120.400 -0.169 0.000 2.342 69 D HA 0.127 4.766 4.640 -0.000 0.000 0.260 69 D C 1.327 177.515 176.300 -0.187 0.000 1.278 69 D CA -0.113 53.787 54.000 -0.166 0.000 0.910 69 D CB 1.285 42.043 40.800 -0.069 0.000 1.079 69 D HN -0.004 nan 8.370 nan 0.000 0.496 70 V N 4.114 123.843 119.914 -0.309 0.000 2.427 70 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 70 V C 1.839 177.849 176.094 -0.139 0.000 1.051 70 V CA 1.460 63.601 62.300 -0.264 0.000 1.048 70 V CB -0.191 31.414 31.823 -0.363 0.000 0.666 70 V HN 0.554 nan 8.190 nan 0.000 0.456 71 D N -0.146 120.149 120.400 -0.175 0.000 2.149 71 D HA -0.113 4.526 4.640 -0.000 0.000 0.201 71 D C 2.216 178.501 176.300 -0.024 0.000 0.972 71 D CA 0.932 54.872 54.000 -0.101 0.000 0.835 71 D CB -0.107 40.636 40.800 -0.095 0.000 0.966 71 D HN 0.419 nan 8.370 nan 0.000 0.476 72 K N 0.460 120.850 120.400 -0.016 0.000 2.057 72 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 72 K C 2.375 179.011 176.600 0.060 0.000 1.049 72 K CA 0.715 57.013 56.287 0.019 0.000 0.931 72 K CB -0.258 32.252 32.500 0.016 0.000 0.714 72 K HN 0.151 nan 8.250 nan 0.000 0.440 73 C N 1.055 120.414 119.300 0.098 0.000 2.403 73 C HA -0.116 4.343 4.460 -0.000 0.000 0.277 73 C C 2.554 177.672 174.990 0.213 0.000 1.248 73 C CA 0.878 60.022 59.018 0.209 0.000 1.762 73 C CB -0.699 27.216 27.740 0.292 0.000 2.014 73 C HN 0.533 nan 8.230 nan 0.000 0.486 74 E N 0.502 120.780 120.200 0.129 0.000 2.204 74 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 74 E C 1.792 178.401 176.600 0.015 0.000 0.989 74 E CA 1.169 57.624 56.400 0.091 0.000 0.824 74 E CB -0.012 29.718 29.700 0.050 0.000 0.756 74 E HN 0.450 nan 8.360 nan 0.000 0.477 75 I N 0.222 120.800 120.570 0.014 0.000 2.729 75 I HA 0.038 4.208 4.170 -0.000 0.000 0.256 75 I C 0.410 176.514 176.117 -0.022 0.000 1.115 75 I CA 0.595 61.888 61.300 -0.012 0.000 1.446 75 I CB -0.677 37.323 38.000 0.000 0.000 1.176 75 I HN 0.010 nan 8.210 nan 0.000 0.446 76 E N 1.807 122.013 120.200 0.010 0.000 2.110 76 E HA 0.059 4.409 4.350 -0.000 0.000 0.300 76 E C 1.059 177.679 176.600 0.034 0.000 1.278 76 E CA -0.145 56.267 56.400 0.019 0.000 1.365 76 E CB 0.208 29.934 29.700 0.043 0.000 1.283 76 E HN 0.254 nan 8.360 nan 0.000 0.490 77 K N 0.959 121.314 120.400 -0.076 0.000 2.057 77 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 77 K C 1.356 177.982 176.600 0.045 0.000 1.049 77 K CA 1.204 57.360 56.287 -0.217 0.000 0.931 77 K CB 0.113 32.180 32.500 -0.721 0.000 0.714 77 K HN 0.152 nan 8.250 nan 0.000 0.440 78 E N 1.343 121.553 120.200 0.017 0.000 2.070 78 E HA -0.229 4.120 4.350 -0.000 0.000 0.197 78 E C 1.858 178.573 176.600 0.191 0.000 1.004 78 E CA 1.469 57.931 56.400 0.102 0.000 0.805 78 E CB -0.156 29.570 29.700 0.044 0.000 0.744 78 E HN 0.237 nan 8.360 nan 0.000 0.451 79 K N 0.456 120.940 120.400 0.142 0.000 2.026 79 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 79 K C 2.150 178.866 176.600 0.194 0.000 1.048 79 K CA 1.389 57.761 56.287 0.141 0.000 0.929 79 K CB -0.225 32.330 32.500 0.092 0.000 0.713 79 K HN 0.160 nan 8.250 nan 0.000 0.439 80 A N 0.436 123.406 122.820 0.251 0.000 1.908 80 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 80 A C 2.090 179.850 177.584 0.294 0.000 1.181 80 A CA 1.578 53.786 52.037 0.285 0.000 0.627 80 A CB -0.973 18.267 19.000 0.401 0.000 0.818 80 A HN 0.607 nan 8.150 nan 0.000 0.445 81 Y N 0.377 120.853 120.300 0.294 0.000 2.145 81 Y HA -0.232 4.318 4.550 -0.000 0.000 0.286 81 Y C 2.393 178.413 175.900 0.199 0.000 1.145 81 Y CA 2.453 60.698 58.100 0.241 0.000 1.148 81 Y CB -0.311 38.321 38.460 0.286 0.000 0.981 81 Y HN 0.277 nan 8.280 nan 0.000 0.507 82 K N -0.269 120.315 120.400 0.307 0.000 2.044 82 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 82 K C 1.905 178.611 176.600 0.176 0.000 1.049 82 K CA 2.016 58.459 56.287 0.261 0.000 0.927 82 K CB -0.507 32.134 32.500 0.235 0.000 0.713 82 K HN 0.428 nan 8.250 nan 0.000 0.443 83 I N 0.394 121.034 120.570 0.118 0.000 2.731 83 I HA -0.049 4.121 4.170 -0.000 0.000 0.260 83 I C 1.040 177.185 176.117 0.047 0.000 1.138 83 I CA 1.059 62.413 61.300 0.089 0.000 1.461 83 I CB -0.083 37.962 38.000 0.074 0.000 1.128 83 I HN 0.130 nan 8.210 nan 0.000 0.438 84 N N 0.567 119.279 118.700 0.020 0.000 2.376 84 N HA 0.113 4.853 4.740 -0.000 0.000 0.177 84 N C 1.407 176.872 175.510 -0.076 0.000 1.024 84 N CA 1.196 54.236 53.050 -0.017 0.000 0.893 84 N CB 0.165 38.619 38.487 -0.055 0.000 0.980 84 N HN 0.496 nan 8.380 nan 0.000 0.439 85 A N 0.251 122.967 122.820 -0.173 0.000 2.068 85 A HA 0.160 4.480 4.320 -0.000 0.000 0.206 85 A C 1.892 179.325 177.584 -0.252 0.000 1.822 85 A CA 0.145 52.056 52.037 -0.210 0.000 0.899 85 A CB -0.317 18.379 19.000 -0.507 0.000 1.251 85 A HN 0.100 nan 8.150 nan 0.000 0.599 86 E N 0.274 120.184 120.200 -0.484 0.000 2.118 86 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 86 E C 2.058 178.338 176.600 -0.534 0.000 0.992 86 E CA 1.076 57.145 56.400 -0.552 0.000 0.804 86 E CB -0.177 29.372 29.700 -0.252 0.000 0.741 86 E HN 0.525 nan 8.360 nan 0.000 0.458 87 A N 0.377 123.110 122.820 -0.145 0.000 1.940 87 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 87 A C 2.359 179.861 177.584 -0.137 0.000 1.176 87 A CA 1.508 53.563 52.037 0.030 0.000 0.631 87 A CB -0.622 18.486 19.000 0.180 0.000 0.814 87 A HN 0.215 nan 8.150 nan 0.000 0.446 88 V N -0.030 119.757 119.914 -0.210 0.000 2.343 88 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 88 V C 2.593 178.462 176.094 -0.373 0.000 1.051 88 V CA 2.295 64.456 62.300 -0.232 0.000 1.036 88 V CB -0.903 30.775 31.823 -0.241 0.000 0.654 88 V HN 0.705 nan 8.190 nan 0.000 0.451 89 R N -0.621 119.403 120.500 -0.794 0.000 2.083 89 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 89 R C 2.419 178.300 176.300 -0.699 0.000 1.137 89 R CA 1.944 57.444 56.100 -0.999 0.000 0.951 89 R CB -0.351 28.881 30.300 -1.780 0.000 0.851 89 R HN 0.620 nan 8.270 nan 0.000 0.434 90 H N -0.148 118.612 119.070 -0.517 0.000 2.395 90 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 90 H C 2.263 177.495 175.328 -0.159 0.000 1.070 90 H CA 1.595 57.452 56.048 -0.318 0.000 1.356 90 H CB -0.037 29.515 29.762 -0.351 0.000 1.401 90 H HN 0.285 nan 8.280 nan 0.000 0.524 91 I N 0.303 120.846 120.570 -0.046 0.000 2.226 91 I HA -0.231 3.938 4.170 -0.000 0.000 0.245 91 I C 2.510 178.601 176.117 -0.043 0.000 1.100 91 I CA 0.773 62.062 61.300 -0.018 0.000 1.374 91 I CB -0.187 37.806 38.000 -0.011 0.000 1.057 91 I HN -0.003 nan 8.210 nan 0.000 0.413 92 V N 0.760 120.616 119.914 -0.096 0.000 2.343 92 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 92 V C 2.628 178.680 176.094 -0.069 0.000 1.051 92 V CA 2.012 64.267 62.300 -0.075 0.000 1.036 92 V CB -0.725 31.045 31.823 -0.088 0.000 0.654 92 V HN 0.405 nan 8.190 nan 0.000 0.451 93 R N 0.240 120.674 120.500 -0.111 0.000 2.070 93 R HA -0.148 4.192 4.340 -0.000 0.000 0.233 93 R C 2.311 178.589 176.300 -0.037 0.000 1.137 93 R CA 1.808 57.855 56.100 -0.089 0.000 0.945 93 R CB -0.552 29.664 30.300 -0.140 0.000 0.845 93 R HN 0.455 nan 8.270 nan 0.000 0.430 94 A N 0.155 122.966 122.820 -0.015 0.000 1.902 94 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 94 A C 2.393 179.979 177.584 0.003 0.000 1.181 94 A CA 1.660 53.702 52.037 0.008 0.000 0.623 94 A CB -1.371 17.649 19.000 0.034 0.000 0.818 94 A HN 0.608 nan 8.150 nan 0.000 0.443 95 G N -0.242 108.560 108.800 0.003 0.000 2.442 95 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 95 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 95 G C 1.617 176.522 174.900 0.008 0.000 1.141 95 G CA 1.581 46.687 45.100 0.010 0.000 0.763 95 G HN 0.545 nan 8.290 nan 0.000 0.554 96 K N 0.381 120.779 120.400 -0.002 0.000 2.148 96 K HA 0.052 4.372 4.320 -0.000 0.000 0.204 96 K C 2.478 179.076 176.600 -0.003 0.000 1.050 96 K CA 0.864 57.149 56.287 -0.003 0.000 0.942 96 K CB -0.532 31.961 32.500 -0.012 0.000 0.724 96 K HN 0.155 nan 8.250 nan 0.000 0.446 97 V N 1.761 121.672 119.914 -0.006 0.000 2.324 97 V HA -0.248 3.872 4.120 -0.000 0.000 0.250 97 V C 2.028 178.119 176.094 -0.005 0.000 1.060 97 V CA 2.219 64.516 62.300 -0.006 0.000 1.042 97 V CB -0.669 31.151 31.823 -0.006 0.000 0.650 97 V HN 0.551 nan 8.190 nan 0.000 0.450 98 I N -3.074 117.495 120.570 -0.003 0.000 3.928 98 I HA 0.381 4.550 4.170 -0.000 0.000 0.335 98 I C 0.810 176.930 176.117 0.005 0.000 1.325 98 I CA 0.441 61.739 61.300 -0.003 0.000 1.107 98 I CB -0.049 37.946 38.000 -0.008 0.000 1.014 98 I HN 0.290 nan 8.210 nan 0.000 0.400 99 D N 1.562 121.967 120.400 0.008 0.000 2.945 99 D HA -0.216 4.424 4.640 -0.000 0.000 0.225 99 D C 0.313 176.634 176.300 0.034 0.000 1.158 99 D CA 0.859 54.868 54.000 0.014 0.000 0.805 99 D CB -1.165 39.638 40.800 0.005 0.000 1.098 99 D HN 0.524 nan 8.370 nan 0.000 0.426 100 S N -0.167 115.558 115.700 0.043 0.000 2.558 100 S HA 0.096 4.566 4.470 -0.000 0.000 0.288 100 S C -0.380 174.302 174.600 0.137 0.000 1.318 100 S CA -0.435 57.809 58.200 0.074 0.000 1.056 100 S CB 0.206 63.437 63.200 0.051 0.000 0.853 100 S HN 0.278 nan 8.310 nan 0.000 0.505 101 Y N 6.147 126.446 120.300 -0.001 0.000 2.480 101 Y HA 0.335 4.886 4.550 0.000 0.000 0.341 101 Y C -0.306 175.597 175.900 0.005 0.000 1.031 101 Y CA -1.389 56.711 58.100 0.000 0.000 1.295 101 Y CB -0.182 38.277 38.460 -0.002 0.000 1.162 101 Y HN 0.380 nan 8.280 nan 0.000 0.523 102 I N 8.064 128.723 120.570 0.149 0.000 2.331 102 I HA 0.223 4.392 4.170 -0.000 0.000 0.292 102 I C -0.547 175.515 176.117 -0.092 0.000 0.998 102 I CA -0.769 60.535 61.300 0.007 0.000 1.267 102 I CB 1.035 39.061 38.000 0.045 0.000 1.386 102 I HN 0.269 nan 8.210 nan 0.000 0.476 103 V N 6.774 126.589 119.914 -0.165 0.000 2.409 103 V HA 0.246 4.366 4.120 -0.000 0.000 0.290 103 V C -0.571 175.496 176.094 -0.044 0.000 1.017 103 V CA -0.629 61.564 62.300 -0.178 0.000 0.841 103 V CB 1.630 33.244 31.823 -0.349 0.000 1.003 103 V HN 0.722 nan 8.190 nan 0.000 0.426 104 H N 5.752 124.773 119.070 -0.082 0.000 2.466 104 H HA 0.627 5.183 4.556 -0.001 0.000 0.338 104 H C -0.785 174.510 175.328 -0.055 0.000 1.091 104 H CA -0.875 55.138 56.048 -0.059 0.000 1.207 104 H CB 1.244 30.982 29.762 -0.041 0.000 1.466 104 H HN 0.427 nan 8.280 nan 0.000 0.493 105 I N 4.230 124.383 120.570 -0.694 0.000 2.331 105 I HA 0.242 4.411 4.170 -0.000 0.000 0.292 105 I C 0.657 176.381 176.117 -0.655 0.000 0.998 105 I CA -0.049 60.959 61.300 -0.488 0.000 1.267 105 I CB 0.557 38.396 38.000 -0.268 0.000 1.386 105 I HN 0.552 nan 8.210 nan 0.000 0.476 106 S N 4.071 119.558 115.700 -0.356 0.000 2.795 106 S HA 0.721 5.191 4.470 -0.000 0.000 0.308 106 S C -0.363 174.158 174.600 -0.132 0.000 1.098 106 S CA -0.287 57.780 58.200 -0.221 0.000 0.934 106 S CB 1.928 65.071 63.200 -0.096 0.000 1.300 106 S HN 0.741 nan 8.310 nan 0.000 0.566 107 T N 0.008 114.493 114.554 -0.114 0.000 2.916 107 T HA 0.331 4.681 4.350 -0.000 0.000 0.305 107 T C -0.074 174.620 174.700 -0.010 0.000 1.119 107 T CA -0.362 61.707 62.100 -0.052 0.000 1.008 107 T CB 1.160 69.999 68.868 -0.048 0.000 1.129 107 T HN 0.699 nan 8.240 nan 0.000 0.480 108 D N 2.146 122.613 120.400 0.111 0.000 2.309 108 D HA -0.127 4.513 4.640 -0.000 0.000 0.212 108 D C 0.942 177.471 176.300 0.381 0.000 0.968 108 D CA 1.031 55.200 54.000 0.282 0.000 0.882 108 D CB -0.194 40.808 40.800 0.336 0.000 0.918 108 D HN 0.542 nan 8.370 nan 0.000 0.503 109 Y N 1.142 121.476 120.300 0.056 0.000 2.553 109 Y HA 0.053 4.602 4.550 -0.001 0.000 0.303 109 Y C 2.270 178.085 175.900 -0.143 0.000 1.194 109 Y CA -0.379 57.737 58.100 0.026 0.000 1.305 109 Y CB -0.632 37.917 38.460 0.150 0.000 1.045 109 Y HN 0.049 nan 8.280 nan 0.000 0.514 110 V N -3.616 116.189 119.914 -0.182 0.000 3.141 110 V HA -0.026 4.093 4.120 -0.000 0.000 0.265 110 V C 0.548 176.306 176.094 -0.561 0.000 1.126 110 V CA 0.499 62.537 62.300 -0.436 0.000 1.141 110 V CB -0.998 30.467 31.823 -0.597 0.000 0.743 110 V HN -0.077 nan 8.190 nan 0.000 0.492 111 F N 2.541 122.367 119.950 -0.207 0.000 2.399 111 F HA 0.492 5.018 4.527 -0.001 0.000 0.328 111 F C 1.404 177.088 175.800 -0.192 0.000 1.084 111 F CA -0.888 56.886 58.000 -0.377 0.000 1.053 111 F CB 0.931 39.316 39.000 -1.025 0.000 1.209 111 F HN 0.090 nan 8.300 nan 0.000 0.502 112 D N -0.432 120.034 120.400 0.110 0.000 2.317 112 D HA 0.070 4.710 4.640 -0.000 0.000 0.211 112 D C 1.658 178.077 176.300 0.199 0.000 0.966 112 D CA 0.912 54.986 54.000 0.124 0.000 0.876 112 D CB -0.242 40.631 40.800 0.121 0.000 0.927 112 D HN 0.794 nan 8.370 nan 0.000 0.519 113 G N 0.145 109.149 108.800 0.339 0.000 2.143 113 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.249 113 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.249 113 G C 0.824 175.959 174.900 0.392 0.000 0.981 113 G CA 0.453 45.799 45.100 0.410 0.000 0.665 113 G HN 0.454 nan 8.290 nan 0.000 0.528 114 E N -0.242 120.161 120.200 0.339 0.000 2.051 114 E HA 0.011 4.361 4.350 -0.000 0.000 0.189 114 E C 2.278 178.982 176.600 0.173 0.000 0.979 114 E CA 1.116 57.657 56.400 0.234 0.000 0.803 114 E CB 0.016 29.813 29.700 0.162 0.000 0.761 114 E HN 0.502 nan 8.360 nan 0.000 0.451 115 K N 0.337 120.804 120.400 0.111 0.000 2.067 115 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 115 K C 0.823 177.232 176.600 -0.319 0.000 1.048 115 K CA 0.952 57.157 56.287 -0.136 0.000 0.954 115 K CB 0.075 32.430 32.500 -0.242 0.000 0.737 115 K HN 0.185 nan 8.250 nan 0.000 0.444 116 G N 0.668 109.134 108.800 -0.557 0.000 2.855 116 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.352 116 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.352 116 G C -0.609 173.823 174.900 -0.781 0.000 1.415 116 G CA -0.072 44.701 45.100 -0.546 0.000 0.871 116 G HN 0.624 nan 8.290 nan 0.000 0.543 117 N N -1.705 116.767 118.700 -0.381 0.000 2.705 117 N HA -0.197 4.542 4.740 -0.000 0.000 0.255 117 N C -0.175 175.166 175.510 -0.283 0.000 1.008 117 N CA 1.189 54.095 53.050 -0.240 0.000 0.742 117 N CB -1.029 37.346 38.487 -0.187 0.000 0.906 117 N HN 0.690 nan 8.380 nan 0.000 0.541 118 Y N 0.826 121.031 120.300 -0.158 0.000 2.402 118 Y HA 0.142 4.692 4.550 -0.001 0.000 0.333 118 Y C 1.390 177.295 175.900 0.009 0.000 1.076 118 Y CA -0.311 57.614 58.100 -0.291 0.000 1.299 118 Y CB 0.658 38.529 38.460 -0.981 0.000 1.197 118 Y HN 0.068 nan 8.280 nan 0.000 0.517 119 K N 1.482 121.952 120.400 0.116 0.000 2.109 119 K HA 0.291 4.611 4.320 -0.000 0.000 0.243 119 K C 0.178 176.733 176.600 -0.074 0.000 1.006 119 K CA -0.725 55.567 56.287 0.009 0.000 0.917 119 K CB 0.943 33.425 32.500 -0.030 0.000 1.081 119 K HN 0.455 nan 8.250 nan 0.000 0.468 120 E N 1.117 121.077 120.200 -0.400 0.000 2.118 120 E HA -0.207 4.142 4.350 -0.000 0.000 0.195 120 E C 1.557 178.169 176.600 0.019 0.000 0.992 120 E CA 1.655 57.852 56.400 -0.339 0.000 0.804 120 E CB 0.017 29.549 29.700 -0.280 0.000 0.741 120 E HN 0.696 nan 8.360 nan 0.000 0.458 121 E N 0.843 121.057 120.200 0.023 0.000 2.478 121 E HA -0.040 4.309 4.350 -0.000 0.000 0.194 121 E C -0.324 176.352 176.600 0.128 0.000 1.045 121 E CA 0.156 56.596 56.400 0.068 0.000 0.868 121 E CB 0.011 29.731 29.700 0.033 0.000 0.885 121 E HN 0.088 nan 8.360 nan 0.000 0.505 122 D N 1.651 122.162 120.400 0.184 0.000 2.400 122 D HA 0.091 4.731 4.640 -0.000 0.000 0.238 122 D C 0.278 176.801 176.300 0.371 0.000 1.157 122 D CA 0.024 54.172 54.000 0.248 0.000 0.889 122 D CB 0.912 41.859 40.800 0.246 0.000 1.199 122 D HN 0.057 nan 8.370 nan 0.000 0.436 123 I N 3.269 124.020 120.570 0.302 0.000 2.312 123 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 123 I C -1.935 174.327 176.117 0.242 0.000 1.031 123 I CA -2.081 59.351 61.300 0.220 0.000 1.293 123 I CB 0.253 38.330 38.000 0.128 0.000 1.403 123 I HN -0.030 nan 8.210 nan 0.000 0.484 124 P HA 0.121 nan 4.420 nan 0.000 0.268 124 P C -0.138 177.109 177.300 -0.087 0.000 1.208 124 P CA 0.086 63.049 63.100 -0.229 0.000 0.777 124 P CB 0.492 31.945 31.700 -0.412 0.000 0.875 125 N N 0.956 119.598 118.700 -0.096 0.000 2.926 125 N HA 0.191 4.930 4.740 -0.000 0.000 0.201 125 N C -2.966 172.518 175.510 -0.043 0.000 1.419 125 N CA -1.465 51.566 53.050 -0.032 0.000 0.838 125 N CB 0.275 38.784 38.487 0.037 0.000 1.534 125 N HN 0.073 nan 8.380 nan 0.000 0.569 126 P HA 0.232 nan 4.420 nan 0.000 0.272 126 P C 0.744 178.024 177.300 -0.034 0.000 1.223 126 P CA -0.215 62.835 63.100 -0.082 0.000 0.784 126 P CB 0.900 32.528 31.700 -0.120 0.000 0.923 127 I N -1.749 118.801 120.570 -0.033 0.000 4.009 127 I HA 0.321 4.491 4.170 -0.000 0.000 0.331 127 I C -0.431 175.684 176.117 -0.004 0.000 1.462 127 I CA -0.498 60.797 61.300 -0.008 0.000 1.117 127 I CB -0.333 37.669 38.000 0.002 0.000 1.091 127 I HN 0.181 nan 8.210 nan 0.000 0.410 128 N N -1.268 117.435 118.700 0.005 0.000 2.610 128 N HA 0.191 4.931 4.740 -0.000 0.000 0.264 128 N C -0.193 175.383 175.510 0.110 0.000 1.348 128 N CA -0.952 52.133 53.050 0.058 0.000 0.819 128 N CB 0.644 39.148 38.487 0.029 0.000 1.521 128 N HN -0.001 nan 8.380 nan 0.000 0.497 129 Y N -0.201 120.128 120.300 0.049 0.000 2.373 129 Y HA -0.024 4.526 4.550 -0.000 0.000 0.293 129 Y C 1.750 177.703 175.900 0.089 0.000 1.129 129 Y CA 1.067 59.201 58.100 0.057 0.000 1.226 129 Y CB -0.265 38.228 38.460 0.056 0.000 1.000 129 Y HN 0.746 nan 8.280 nan 0.000 0.549 130 Y N -0.152 120.153 120.300 0.009 0.000 2.097 130 Y HA -0.188 4.361 4.550 -0.000 0.000 0.282 130 Y C 2.443 178.281 175.900 -0.103 0.000 1.152 130 Y CA 2.006 60.080 58.100 -0.043 0.000 1.136 130 Y CB -0.892 37.577 38.460 0.014 0.000 0.975 130 Y HN 0.053 nan 8.280 nan 0.000 0.498 131 G N 0.269 108.985 108.800 -0.140 0.000 2.418 131 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 131 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 131 G C 1.586 176.298 174.900 -0.314 0.000 1.158 131 G CA 0.975 45.933 45.100 -0.237 0.000 0.771 131 G HN 0.459 nan 8.290 nan 0.000 0.545 132 L N 1.984 123.024 121.223 -0.305 0.000 1.994 132 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 132 L C 3.194 179.788 176.870 -0.459 0.000 1.071 132 L CA 2.692 57.327 54.840 -0.342 0.000 0.745 132 L CB -0.896 41.009 42.059 -0.258 0.000 0.892 132 L HN 0.356 nan 8.230 nan 0.000 0.431 133 S N -1.156 114.101 115.700 -0.739 0.000 2.370 133 S HA -0.221 4.249 4.470 -0.000 0.000 0.226 133 S C 2.036 176.442 174.600 -0.323 0.000 1.033 133 S CA 1.097 58.995 58.200 -0.503 0.000 1.011 133 S CB -0.613 62.312 63.200 -0.459 0.000 0.852 133 S HN 0.412 nan 8.310 nan 0.000 0.457 134 K N 0.970 121.131 120.400 -0.398 0.000 2.057 134 K HA 0.092 4.412 4.320 -0.000 0.000 0.207 134 K C 2.148 178.614 176.600 -0.223 0.000 1.049 134 K CA 0.959 57.057 56.287 -0.314 0.000 0.931 134 K CB -0.993 31.215 32.500 -0.487 0.000 0.714 134 K HN 0.426 nan 8.250 nan 0.000 0.440 135 L N 1.516 122.581 121.223 -0.263 0.000 2.083 135 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 135 L C 2.064 178.806 176.870 -0.213 0.000 1.083 135 L CA 1.370 56.074 54.840 -0.227 0.000 0.752 135 L CB -0.502 41.416 42.059 -0.234 0.000 0.899 135 L HN 0.061 nan 8.230 nan 0.000 0.433 136 L N -0.893 120.201 121.223 -0.215 0.000 2.083 136 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 136 L C 2.539 179.238 176.870 -0.285 0.000 1.083 136 L CA 1.188 55.874 54.840 -0.256 0.000 0.752 136 L CB -1.454 40.539 42.059 -0.111 0.000 0.899 136 L HN 0.446 nan 8.230 nan 0.000 0.433 137 G N -0.392 108.311 108.800 -0.162 0.000 2.446 137 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 137 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 137 G C 1.411 176.155 174.900 -0.259 0.000 1.168 137 G CA 0.565 45.585 45.100 -0.133 0.000 0.771 137 G HN 0.390 nan 8.290 nan 0.000 0.551 138 E N -0.141 119.958 120.200 -0.169 0.000 2.097 138 E HA -0.141 4.208 4.350 -0.000 0.000 0.196 138 E C 2.758 179.267 176.600 -0.150 0.000 1.000 138 E CA 1.554 57.885 56.400 -0.116 0.000 0.804 138 E CB -0.243 29.416 29.700 -0.068 0.000 0.740 138 E HN 0.378 nan 8.360 nan 0.000 0.454 139 T N 0.712 115.134 114.554 -0.219 0.000 2.737 139 T HA -0.126 4.223 4.350 -0.000 0.000 0.265 139 T C 1.514 176.070 174.700 -0.239 0.000 1.038 139 T CA 1.013 62.959 62.100 -0.258 0.000 1.144 139 T CB -0.333 68.318 68.868 -0.361 0.000 0.866 139 T HN 0.078 nan 8.240 nan 0.000 0.434 140 F N 1.711 121.556 119.950 -0.176 0.000 2.216 140 F HA 0.080 4.606 4.527 -0.001 0.000 0.300 140 F C 2.561 178.248 175.800 -0.188 0.000 1.085 140 F CA 0.400 58.285 58.000 -0.191 0.000 1.326 140 F CB -0.848 38.005 39.000 -0.245 0.000 1.027 140 F HN 0.148 nan 8.300 nan 0.000 0.497 141 A N -0.494 122.297 122.820 -0.048 0.000 2.167 141 A HA 0.048 4.368 4.320 -0.000 0.000 0.214 141 A C 0.979 178.548 177.584 -0.026 0.000 1.151 141 A CA 0.019 52.006 52.037 -0.083 0.000 0.735 141 A CB -0.760 18.124 19.000 -0.193 0.000 0.802 141 A HN 0.177 nan 8.150 nan 0.000 0.467 142 L N 1.517 122.723 121.223 -0.029 0.000 2.485 142 L HA 0.207 4.546 4.340 -0.000 0.000 0.279 142 L C -0.477 176.391 176.870 -0.003 0.000 1.124 142 L CA 0.560 55.391 54.840 -0.014 0.000 0.888 142 L CB 0.216 42.256 42.059 -0.031 0.000 1.217 142 L HN 0.335 nan 8.230 nan 0.000 0.464 143 Q N 2.491 122.297 119.800 0.011 0.000 2.456 143 Q HA 0.239 4.579 4.340 -0.000 0.000 0.284 143 Q C 0.063 176.074 176.000 0.018 0.000 1.061 143 Q CA -0.748 55.063 55.803 0.013 0.000 0.799 143 Q CB 1.539 30.288 28.738 0.019 0.000 1.445 143 Q HN 0.470 nan 8.270 nan 0.000 0.411 144 D N 0.873 121.280 120.400 0.012 0.000 2.149 144 D HA -0.153 4.486 4.640 -0.000 0.000 0.198 144 D C 0.666 176.975 176.300 0.016 0.000 0.990 144 D CA 1.729 55.735 54.000 0.010 0.000 0.839 144 D CB 0.233 41.034 40.800 0.002 0.000 0.948 144 D HN 0.567 nan 8.370 nan 0.000 0.460 145 D N -0.804 119.610 120.400 0.023 0.000 2.501 145 D HA 0.020 4.660 4.640 -0.000 0.000 0.224 145 D C 0.182 176.538 176.300 0.094 0.000 1.202 145 D CA -0.243 53.773 54.000 0.026 0.000 0.829 145 D CB -0.293 40.504 40.800 -0.006 0.000 1.023 145 D HN 0.011 nan 8.370 nan 0.000 0.499 146 S N -0.150 115.612 115.700 0.103 0.000 2.693 146 S HA 0.615 5.085 4.470 -0.000 0.000 0.276 146 S C -0.345 174.351 174.600 0.160 0.000 1.192 146 S CA -0.917 57.373 58.200 0.150 0.000 0.994 146 S CB 1.711 64.963 63.200 0.087 0.000 1.012 146 S HN 0.161 nan 8.310 nan 0.000 0.550 147 L N 0.855 122.169 121.223 0.151 0.000 2.381 147 L HA 0.646 4.986 4.340 -0.000 0.000 0.274 147 L C -1.441 175.471 176.870 0.070 0.000 0.988 147 L CA -0.669 54.237 54.840 0.111 0.000 0.824 147 L CB 1.253 43.383 42.059 0.119 0.000 1.263 147 L HN 0.810 nan 8.230 nan 0.000 0.410 148 I N 6.254 126.870 120.570 0.076 0.000 2.339 148 I HA 0.402 4.572 4.170 -0.000 0.000 0.290 148 I C -0.560 175.587 176.117 0.051 0.000 0.994 148 I CA -0.297 61.053 61.300 0.083 0.000 1.191 148 I CB 1.371 39.438 38.000 0.111 0.000 1.343 148 I HN 0.481 nan 8.210 nan 0.000 0.458 149 I N 6.914 127.480 120.570 -0.006 0.000 2.328 149 I HA 0.371 4.541 4.170 -0.000 0.000 0.287 149 I C 0.088 176.192 176.117 -0.021 0.000 1.012 149 I CA -0.594 60.699 61.300 -0.011 0.000 1.195 149 I CB 0.659 38.619 38.000 -0.067 0.000 1.350 149 I HN 0.448 nan 8.210 nan 0.000 0.464 150 R N 3.917 124.452 120.500 0.058 0.000 2.357 150 R HA 0.605 4.945 4.340 -0.000 0.000 0.296 150 R C -0.096 176.176 176.300 -0.046 0.000 1.052 150 R CA -0.285 55.810 56.100 -0.010 0.000 0.988 150 R CB 1.899 32.182 30.300 -0.028 0.000 1.025 150 R HN 0.549 nan 8.270 nan 0.000 0.469 151 T N -0.327 114.198 114.554 -0.049 0.000 2.754 151 T HA 0.433 4.782 4.350 -0.000 0.000 0.296 151 T C -1.474 173.236 174.700 0.017 0.000 1.205 151 T CA -0.535 61.551 62.100 -0.023 0.000 1.009 151 T CB 1.878 70.722 68.868 -0.039 0.000 1.368 151 T HN 0.463 nan 8.240 nan 0.000 0.509 152 S N -0.580 115.147 115.700 0.044 0.000 2.546 152 S HA 0.561 5.031 4.470 -0.000 0.000 0.272 152 S C 0.436 175.100 174.600 0.106 0.000 1.140 152 S CA 0.641 58.901 58.200 0.099 0.000 0.920 152 S CB 0.775 64.049 63.200 0.124 0.000 1.083 152 S HN 2.069 nan 8.310 nan 0.000 0.476 153 G N 4.058 112.984 108.800 0.209 0.000 2.356 153 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.296 153 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.296 153 G C 0.119 175.192 174.900 0.290 0.000 1.022 153 G CA 0.474 45.791 45.100 0.362 0.000 0.961 153 G HN 0.941 nan 8.290 nan 0.000 0.510 154 I N 0.069 120.729 120.570 0.151 0.000 2.741 154 I HA 0.262 4.432 4.170 -0.000 0.000 0.288 154 I C 0.891 177.123 176.117 0.191 0.000 1.192 154 I CA 0.242 61.586 61.300 0.073 0.000 1.426 154 I CB -0.026 37.974 38.000 0.001 0.000 1.367 154 I HN 0.292 nan 8.210 nan 0.000 0.563 155 F N 6.140 126.136 119.950 0.076 0.000 2.529 155 F HA 0.668 5.195 4.527 -0.000 0.000 0.320 155 F C 0.450 176.276 175.800 0.045 0.000 1.118 155 F CA -1.044 57.003 58.000 0.079 0.000 0.915 155 F CB 1.148 40.218 39.000 0.115 0.000 1.161 155 F HN 0.475 nan 8.300 nan 0.000 0.445 156 R N 2.366 122.917 120.500 0.085 0.000 2.411 156 R HA 0.145 4.484 4.340 -0.000 0.000 0.176 156 R C 0.378 176.751 176.300 0.123 0.000 1.072 156 R CA 0.638 56.811 56.100 0.122 0.000 1.132 156 R CB -0.536 29.771 30.300 0.011 0.000 1.203 156 R HN 0.666 nan 8.270 nan 0.000 0.537 157 N N 2.083 120.826 118.700 0.071 0.000 2.373 157 N HA -0.005 4.735 4.740 -0.000 0.000 0.181 157 N C 0.235 175.783 175.510 0.064 0.000 1.082 157 N CA 0.107 53.185 53.050 0.046 0.000 0.885 157 N CB 0.528 39.028 38.487 0.020 0.000 0.977 157 N HN 0.417 nan 8.380 nan 0.000 0.462 158 K N -0.890 119.568 120.400 0.095 0.000 2.213 158 K HA 0.651 4.971 4.320 -0.000 0.000 0.254 158 K C -0.115 176.587 176.600 0.171 0.000 1.062 158 K CA -0.281 56.073 56.287 0.112 0.000 0.884 158 K CB 1.846 34.395 32.500 0.082 0.000 1.437 158 K HN -0.030 nan 8.250 nan 0.000 0.464 159 G N -0.327 108.579 108.800 0.177 0.000 2.603 159 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 159 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 159 G C -0.197 174.876 174.900 0.288 0.000 1.286 159 G CA -0.146 45.101 45.100 0.244 0.000 0.871 159 G HN 0.622 nan 8.290 nan 0.000 0.568 160 F N 1.835 121.897 119.950 0.188 0.000 2.091 160 F HA 0.023 4.550 4.527 -0.000 0.000 0.299 160 F C 0.450 176.375 175.800 0.209 0.000 1.103 160 F CA 2.985 61.112 58.000 0.213 0.000 1.228 160 F CB -0.990 38.126 39.000 0.194 0.000 0.984 160 F HN 0.351 nan 8.300 nan 0.000 0.477 161 P HA -0.216 nan 4.420 nan 0.000 0.216 161 P C 2.120 179.336 177.300 -0.139 0.000 1.150 161 P CA 1.750 64.719 63.100 -0.220 0.000 0.843 161 P CB -0.319 31.093 31.700 -0.481 0.000 0.787 162 I N -1.464 119.091 120.570 -0.025 0.000 2.617 162 I HA -0.173 3.996 4.170 -0.000 0.000 0.256 162 I C 1.996 178.131 176.117 0.028 0.000 1.167 162 I CA 1.323 62.623 61.300 0.001 0.000 1.469 162 I CB -1.319 36.688 38.000 0.011 0.000 1.098 162 I HN -0.041 nan 8.210 nan 0.000 0.436 163 Y N 1.985 122.241 120.300 -0.074 0.000 2.128 163 Y HA -0.235 4.315 4.550 -0.001 0.000 0.284 163 Y C 2.347 178.154 175.900 -0.155 0.000 1.154 163 Y CA 2.700 60.753 58.100 -0.079 0.000 1.149 163 Y CB -0.959 37.477 38.460 -0.041 0.000 0.976 163 Y HN -0.006 nan 8.280 nan 0.000 0.505 164 V N 0.090 119.695 119.914 -0.515 0.000 2.255 164 V HA -0.332 3.788 4.120 -0.000 0.000 0.247 164 V C 2.161 178.045 176.094 -0.349 0.000 1.051 164 V CA 2.311 64.257 62.300 -0.590 0.000 1.018 164 V CB -1.284 30.224 31.823 -0.526 0.000 0.641 164 V HN 0.619 nan 8.190 nan 0.000 0.445 165 Y N 1.416 121.525 120.300 -0.318 0.000 2.081 165 Y HA -0.301 4.249 4.550 -0.000 0.000 0.280 165 Y C 2.519 178.268 175.900 -0.251 0.000 1.163 165 Y CA 2.169 60.109 58.100 -0.267 0.000 1.135 165 Y CB -0.182 38.103 38.460 -0.291 0.000 0.970 165 Y HN 0.180 nan 8.280 nan 0.000 0.498 166 K N -1.192 119.155 120.400 -0.088 0.000 2.365 166 K HA -0.042 4.278 4.320 -0.000 0.000 0.199 166 K C 1.762 178.237 176.600 -0.210 0.000 1.045 166 K CA 1.380 57.594 56.287 -0.122 0.000 0.962 166 K CB -0.067 32.429 32.500 -0.006 0.000 0.759 166 K HN 0.335 nan 8.250 nan 0.000 0.469 167 T N 1.605 115.966 114.554 -0.321 0.000 2.901 167 T HA 0.052 4.402 4.350 -0.000 0.000 0.252 167 T C 1.909 176.441 174.700 -0.279 0.000 1.035 167 T CA 0.569 62.476 62.100 -0.321 0.000 1.142 167 T CB -0.030 68.519 68.868 -0.532 0.000 0.869 167 T HN 0.059 nan 8.240 nan 0.000 0.442 168 L N 0.817 121.848 121.223 -0.320 0.000 2.056 168 L HA 0.028 4.368 4.340 -0.000 0.000 0.207 168 L C 2.748 179.454 176.870 -0.274 0.000 1.078 168 L CA 1.122 55.800 54.840 -0.270 0.000 0.749 168 L CB -0.507 41.398 42.059 -0.256 0.000 0.901 168 L HN 0.164 nan 8.230 nan 0.000 0.433 169 K N 0.835 121.006 120.400 -0.381 0.000 2.152 169 K HA -0.186 4.133 4.320 -0.000 0.000 0.206 169 K C 1.162 177.623 176.600 -0.231 0.000 1.048 169 K CA 1.403 57.457 56.287 -0.387 0.000 0.933 169 K CB 0.091 32.239 32.500 -0.587 0.000 0.721 169 K HN 0.454 nan 8.250 nan 0.000 0.447 170 E N -0.819 119.266 120.200 -0.192 0.000 2.403 170 E HA 0.083 4.433 4.350 -0.000 0.000 0.188 170 E C 0.586 177.121 176.600 -0.109 0.000 1.056 170 E CA 0.254 56.579 56.400 -0.126 0.000 0.892 170 E CB 0.461 30.100 29.700 -0.101 0.000 1.049 170 E HN 0.470 nan 8.360 nan 0.000 0.465 171 G N 2.282 111.006 108.800 -0.127 0.000 2.187 171 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.261 171 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.261 171 G C 0.266 175.108 174.900 -0.096 0.000 1.000 171 G CA 0.702 45.739 45.100 -0.106 0.000 0.718 171 G HN 0.211 nan 8.290 nan 0.000 0.519 172 K N -0.327 120.009 120.400 -0.106 0.000 2.127 172 K HA 0.503 4.823 4.320 -0.000 0.000 0.240 172 K C 0.245 176.770 176.600 -0.126 0.000 1.024 172 K CA -0.182 56.055 56.287 -0.084 0.000 0.918 172 K CB 0.511 32.979 32.500 -0.055 0.000 1.108 172 K HN 0.075 nan 8.250 nan 0.000 0.485 173 T N 1.242 115.726 114.554 -0.116 0.000 2.767 173 T HA 0.195 4.545 4.350 -0.000 0.000 0.288 173 T C -0.261 174.265 174.700 -0.289 0.000 0.963 173 T CA -0.635 61.305 62.100 -0.268 0.000 1.019 173 T CB 0.888 69.500 68.868 -0.427 0.000 0.923 173 T HN 0.121 nan 8.240 nan 0.000 0.468 174 V N 4.878 124.623 119.914 -0.282 0.000 2.488 174 V HA 0.316 4.435 4.120 -0.000 0.000 0.277 174 V C -0.391 175.625 176.094 -0.129 0.000 1.046 174 V CA -0.407 61.842 62.300 -0.084 0.000 0.986 174 V CB 0.005 31.776 31.823 -0.087 0.000 0.989 174 V HN 0.760 nan 8.190 nan 0.000 0.475 175 F N 3.714 123.832 119.950 0.280 0.000 2.334 175 F HA 0.644 5.171 4.527 -0.001 0.000 0.367 175 F C 0.614 176.565 175.800 0.252 0.000 1.115 175 F CA -0.481 57.640 58.000 0.202 0.000 1.116 175 F CB 1.086 40.137 39.000 0.086 0.000 1.230 175 F HN 0.512 nan 8.300 nan 0.000 0.484 176 A N 4.470 127.535 122.820 0.408 0.000 2.260 176 A HA 0.446 4.766 4.320 -0.000 0.000 0.308 176 A C -0.640 177.049 177.584 0.174 0.000 1.254 176 A CA -0.571 51.681 52.037 0.359 0.000 0.874 176 A CB -0.003 19.275 19.000 0.463 0.000 1.153 176 A HN 0.668 nan 8.150 nan 0.000 0.527 177 F N 2.958 122.857 119.950 -0.085 0.000 2.623 177 F HA 0.120 4.646 4.527 -0.001 0.000 0.383 177 F C 0.855 176.615 175.800 -0.067 0.000 1.077 177 F CA 0.390 58.325 58.000 -0.109 0.000 1.268 177 F CB 0.529 39.490 39.000 -0.065 0.000 1.053 177 F HN 0.580 nan 8.300 nan 0.000 0.571 178 K N 5.079 125.059 120.400 -0.701 0.000 2.363 178 K HA 0.502 4.822 4.320 -0.000 0.000 0.289 178 K C -0.015 175.929 176.600 -1.094 0.000 1.063 178 K CA 0.529 56.421 56.287 -0.657 0.000 0.967 178 K CB -0.415 31.869 32.500 -0.360 0.000 0.987 178 K HN 1.008 nan 8.250 nan 0.000 0.473 179 G N 3.032 111.369 108.800 -0.772 0.000 2.320 179 G HA2 0.141 4.101 3.960 -0.000 0.000 0.297 179 G HA3 0.141 4.101 3.960 -0.000 0.000 0.297 179 G C -2.260 172.343 174.900 -0.495 0.000 1.344 179 G CA -0.905 43.762 45.100 -0.722 0.000 0.851 179 G HN 0.414 nan 8.290 nan 0.000 0.567 180 Y N -0.271 119.870 120.300 -0.265 0.000 2.485 180 Y HA 0.786 5.335 4.550 -0.000 0.000 0.345 180 Y C 0.419 176.467 175.900 0.247 0.000 0.998 180 Y CA -0.395 57.709 58.100 0.006 0.000 1.059 180 Y CB 2.425 40.841 38.460 -0.073 0.000 1.234 180 Y HN 0.871 nan 8.280 nan 0.000 0.461 181 Y N -2.475 117.963 120.300 0.230 0.000 2.958 181 Y HA 0.726 5.276 4.550 -0.000 0.000 0.315 181 Y C -1.202 174.827 175.900 0.214 0.000 1.541 181 Y CA -1.354 56.883 58.100 0.230 0.000 1.087 181 Y CB 1.420 40.022 38.460 0.237 0.000 1.593 181 Y HN 0.275 nan 8.280 nan 0.000 0.446 182 S N 3.068 118.685 115.700 -0.137 0.000 2.112 182 S HA 0.333 4.803 4.470 -0.000 0.000 0.151 182 S C -2.954 171.504 174.600 -0.237 0.000 1.723 182 S CA -1.154 56.972 58.200 -0.122 0.000 1.263 182 S CB 0.489 63.726 63.200 0.062 0.000 1.194 182 S HN 0.338 nan 8.310 nan 0.000 0.419 183 P HA 0.329 nan 4.420 nan 0.000 0.271 183 P C -0.517 176.865 177.300 0.137 0.000 1.218 183 P CA -0.296 62.693 63.100 -0.185 0.000 0.780 183 P CB 1.015 32.637 31.700 -0.131 0.000 0.901 184 I N 1.216 121.871 120.570 0.142 0.000 2.619 184 I HA 0.225 4.395 4.170 -0.000 0.000 0.292 184 I C -0.073 175.758 176.117 -0.477 0.000 1.100 184 I CA -0.768 60.526 61.300 -0.011 0.000 1.043 184 I CB 2.140 40.161 38.000 0.036 0.000 1.239 184 I HN 0.368 nan 8.210 nan 0.000 0.420 185 S N 5.403 120.651 115.700 -0.752 0.000 2.576 185 S HA 0.360 4.830 4.470 -0.000 0.000 0.276 185 S C 1.179 175.494 174.600 -0.476 0.000 1.339 185 S CA 0.043 57.580 58.200 -1.105 0.000 1.039 185 S CB 1.722 64.482 63.200 -0.734 0.000 0.902 185 S HN 0.825 nan 8.310 nan 0.000 0.516 186 A N 2.810 125.404 122.820 -0.376 0.000 1.940 186 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 186 A C 2.348 179.852 177.584 -0.132 0.000 1.176 186 A CA 1.634 53.561 52.037 -0.184 0.000 0.631 186 A CB -0.848 18.079 19.000 -0.120 0.000 0.814 186 A HN 1.019 nan 8.150 nan 0.000 0.446 187 R N -1.103 119.317 120.500 -0.132 0.000 2.090 187 R HA -0.043 4.297 4.340 -0.000 0.000 0.228 187 R C 1.637 177.900 176.300 -0.060 0.000 1.110 187 R CA 1.345 57.398 56.100 -0.078 0.000 0.973 187 R CB -0.294 29.970 30.300 -0.059 0.000 0.869 187 R HN 0.200 nan 8.270 nan 0.000 0.440 188 K N 0.948 121.303 120.400 -0.074 0.000 2.103 188 K HA -0.059 4.260 4.320 -0.000 0.000 0.204 188 K C 2.096 178.699 176.600 0.005 0.000 1.052 188 K CA 0.661 56.942 56.287 -0.011 0.000 0.945 188 K CB -0.420 32.085 32.500 0.009 0.000 0.722 188 K HN 0.168 nan 8.250 nan 0.000 0.443 189 L N 1.482 122.676 121.223 -0.049 0.000 2.017 189 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 189 L C 2.229 179.051 176.870 -0.080 0.000 1.073 189 L CA 1.991 56.783 54.840 -0.079 0.000 0.745 189 L CB -0.943 41.059 42.059 -0.095 0.000 0.894 189 L HN 0.147 nan 8.230 nan 0.000 0.432 190 A N -1.375 121.405 122.820 -0.067 0.000 1.892 190 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 190 A C 2.553 180.113 177.584 -0.040 0.000 1.188 190 A CA 2.310 54.313 52.037 -0.055 0.000 0.631 190 A CB -1.333 17.640 19.000 -0.046 0.000 0.822 190 A HN 0.582 nan 8.150 nan 0.000 0.447 191 S N -0.504 115.183 115.700 -0.022 0.000 2.356 191 S HA -0.068 4.402 4.470 -0.000 0.000 0.223 191 S C 2.209 176.810 174.600 0.002 0.000 1.032 191 S CA 1.746 59.947 58.200 0.001 0.000 1.005 191 S CB -0.574 62.637 63.200 0.020 0.000 0.867 191 S HN 0.913 nan 8.310 nan 0.000 0.449 192 A N 1.553 124.366 122.820 -0.012 0.000 1.883 192 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 192 A C 2.169 179.709 177.584 -0.074 0.000 1.186 192 A CA 1.684 53.689 52.037 -0.054 0.000 0.624 192 A CB -0.912 17.956 19.000 -0.221 0.000 0.822 192 A HN 0.642 nan 8.150 nan 0.000 0.444 193 I N -0.253 120.265 120.570 -0.087 0.000 2.208 193 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 193 I C 2.399 178.479 176.117 -0.061 0.000 1.097 193 I CA 0.963 62.212 61.300 -0.086 0.000 1.363 193 I CB -0.308 37.635 38.000 -0.097 0.000 1.051 193 I HN 0.303 nan 8.210 nan 0.000 0.413 194 L N 0.424 121.620 121.223 -0.045 0.000 2.012 194 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 194 L C 2.549 179.418 176.870 -0.001 0.000 1.073 194 L CA 1.950 56.770 54.840 -0.032 0.000 0.748 194 L CB -0.925 41.125 42.059 -0.015 0.000 0.891 194 L HN 0.376 nan 8.230 nan 0.000 0.431 195 E N -0.041 120.166 120.200 0.012 0.000 2.051 195 E HA -0.237 4.112 4.350 -0.000 0.000 0.192 195 E C 2.348 178.971 176.600 0.038 0.000 0.991 195 E CA 1.022 57.441 56.400 0.033 0.000 0.799 195 E CB -0.141 29.585 29.700 0.043 0.000 0.748 195 E HN 0.432 nan 8.360 nan 0.000 0.449 196 L N 0.851 122.088 121.223 0.022 0.000 2.079 196 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 196 L C 2.503 179.432 176.870 0.098 0.000 1.081 196 L CA 0.905 55.771 54.840 0.043 0.000 0.752 196 L CB -0.400 41.664 42.059 0.009 0.000 0.896 196 L HN 0.188 nan 8.230 nan 0.000 0.433 197 L N -0.610 120.661 121.223 0.081 0.000 2.017 197 L HA -0.219 4.120 4.340 -0.000 0.000 0.208 197 L C 2.533 179.507 176.870 0.173 0.000 1.073 197 L CA 1.438 56.379 54.840 0.168 0.000 0.745 197 L CB -0.583 41.500 42.059 0.040 0.000 0.894 197 L HN 0.304 nan 8.230 nan 0.000 0.432 198 E N 0.130 120.385 120.200 0.092 0.000 2.160 198 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 198 E C 2.189 178.826 176.600 0.060 0.000 0.991 198 E CA 0.944 57.388 56.400 0.074 0.000 0.810 198 E CB -0.087 29.650 29.700 0.061 0.000 0.742 198 E HN 0.495 nan 8.360 nan 0.000 0.466 199 L N 0.139 121.401 121.223 0.065 0.000 2.492 199 L HA 0.058 4.398 4.340 -0.000 0.000 0.223 199 L C 0.506 177.392 176.870 0.028 0.000 1.132 199 L CA 0.040 54.908 54.840 0.045 0.000 0.850 199 L CB -0.022 42.067 42.059 0.049 0.000 0.966 199 L HN 0.073 nan 8.230 nan 0.000 0.454 200 R N 0.885 121.412 120.500 0.045 0.000 3.322 200 R HA -0.188 4.152 4.340 -0.000 0.000 0.253 200 R C 0.192 176.471 176.300 -0.035 0.000 0.987 200 R CA 0.381 56.425 56.100 -0.094 0.000 0.666 200 R CB -1.423 28.738 30.300 -0.231 0.000 1.072 200 R HN 0.147 nan 8.270 nan 0.000 0.447 201 K N 1.580 122.051 120.400 0.118 0.000 2.401 201 K HA 0.095 4.414 4.320 -0.000 0.000 0.278 201 K C 0.423 177.109 176.600 0.143 0.000 1.018 201 K CA 0.469 56.816 56.287 0.100 0.000 0.981 201 K CB 0.699 33.257 32.500 0.097 0.000 0.933 201 K HN 0.285 nan 8.250 nan 0.000 0.477 202 T N 0.242 114.844 114.554 0.080 0.000 2.907 202 T HA 0.843 5.193 4.350 -0.000 0.000 0.290 202 T C 0.505 175.245 174.700 0.065 0.000 1.066 202 T CA -0.217 61.938 62.100 0.093 0.000 1.012 202 T CB 1.645 70.540 68.868 0.045 0.000 1.184 202 T HN 0.811 nan 8.240 nan 0.000 0.522 203 G N 0.801 109.640 108.800 0.065 0.000 2.601 203 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.224 203 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.224 203 G C -0.980 173.951 174.900 0.052 0.000 1.171 203 G CA -0.319 44.808 45.100 0.045 0.000 1.009 203 G HN 1.058 nan 8.290 nan 0.000 0.589 204 I N 0.513 121.108 120.570 0.042 0.000 2.509 204 I HA 0.749 4.919 4.170 -0.000 0.000 0.293 204 I C -0.637 175.503 176.117 0.038 0.000 1.020 204 I CA -0.822 60.510 61.300 0.055 0.000 1.088 204 I CB 1.907 39.943 38.000 0.061 0.000 1.267 204 I HN 0.634 nan 8.210 nan 0.000 0.430 205 I N 4.456 125.070 120.570 0.074 0.000 2.656 205 I HA 0.345 4.515 4.170 -0.000 0.000 0.292 205 I C -1.015 175.218 176.117 0.195 0.000 1.144 205 I CA 0.003 61.341 61.300 0.064 0.000 1.038 205 I CB 2.020 40.039 38.000 0.032 0.000 1.244 205 I HN 0.502 nan 8.210 nan 0.000 0.420 206 H N 5.737 124.830 119.070 0.039 0.000 2.517 206 H HA 0.666 5.222 4.556 0.000 0.000 0.317 206 H C -1.067 174.253 175.328 -0.013 0.000 1.080 206 H CA -0.990 55.088 56.048 0.051 0.000 1.301 206 H CB 1.589 31.415 29.762 0.108 0.000 1.425 206 H HN 0.292 nan 8.280 nan 0.000 0.471 207 V N 3.272 123.202 119.914 0.026 0.000 2.439 207 V HA 0.559 4.679 4.120 -0.000 0.000 0.277 207 V C -0.375 175.686 176.094 -0.055 0.000 1.008 207 V CA -0.442 61.720 62.300 -0.231 0.000 0.846 207 V CB 0.736 32.285 31.823 -0.456 0.000 1.031 207 V HN 0.947 nan 8.190 nan 0.000 0.441 208 A N 3.157 126.100 122.820 0.205 0.000 2.529 208 A HA 1.008 5.328 4.320 -0.000 0.000 0.296 208 A C 0.118 177.934 177.584 0.387 0.000 1.205 208 A CA -0.064 52.111 52.037 0.231 0.000 0.671 208 A CB 1.199 20.274 19.000 0.126 0.000 1.301 208 A HN 0.953 nan 8.150 nan 0.000 0.450 209 G N -0.887 108.054 108.800 0.235 0.000 2.531 209 G HA2 0.513 4.472 3.960 -0.000 0.000 0.281 209 G HA3 0.513 4.472 3.960 -0.000 0.000 0.281 209 G C -0.336 174.664 174.900 0.166 0.000 1.382 209 G CA -0.269 44.964 45.100 0.221 0.000 1.045 209 G HN 0.795 nan 8.290 nan 0.000 0.533 210 E N -0.556 119.732 120.200 0.147 0.000 2.392 210 E HA 0.210 4.560 4.350 -0.000 0.000 0.264 210 E C 0.765 177.424 176.600 0.099 0.000 1.024 210 E CA -0.230 56.239 56.400 0.114 0.000 0.903 210 E CB 0.530 30.300 29.700 0.117 0.000 0.963 210 E HN 0.373 nan 8.360 nan 0.000 0.432 211 R N 3.928 124.491 120.500 0.104 0.000 2.484 211 R HA 0.244 4.584 4.340 -0.000 0.000 0.293 211 R C -0.617 175.814 176.300 0.219 0.000 1.023 211 R CA 0.282 56.473 56.100 0.152 0.000 1.037 211 R CB 0.091 30.456 30.300 0.107 0.000 0.951 211 R HN 0.625 nan 8.270 nan 0.000 0.418 212 I N 2.686 123.430 120.570 0.290 0.000 2.918 212 I HA 0.201 4.371 4.170 -0.000 0.000 0.301 212 I C -0.768 175.487 176.117 0.230 0.000 1.312 212 I CA -0.652 60.812 61.300 0.274 0.000 1.007 212 I CB 2.474 40.583 38.000 0.181 0.000 1.281 212 I HN 0.909 nan 8.210 nan 0.000 0.440 213 S N 4.706 120.366 115.700 -0.067 0.000 2.601 213 S HA 0.393 4.863 4.470 -0.000 0.000 0.271 213 S C 0.833 175.434 174.600 0.002 0.000 1.305 213 S CA -0.517 57.478 58.200 -0.341 0.000 1.022 213 S CB 1.785 64.620 63.200 -0.609 0.000 0.940 213 S HN 0.727 nan 8.310 nan 0.000 0.525 214 R N 0.131 120.583 120.500 -0.081 0.000 2.105 214 R HA 0.027 4.367 4.340 -0.000 0.000 0.239 214 R C 1.746 178.173 176.300 0.212 0.000 1.135 214 R CA 1.548 57.580 56.100 -0.114 0.000 0.967 214 R CB -1.024 28.956 30.300 -0.534 0.000 0.861 214 R HN 0.730 nan 8.270 nan 0.000 0.442 215 F N 1.577 121.525 119.950 -0.004 0.000 2.046 215 F HA -0.230 4.297 4.527 -0.001 0.000 0.297 215 F C 1.957 177.802 175.800 0.074 0.000 1.123 215 F CA 1.856 59.882 58.000 0.045 0.000 1.199 215 F CB -0.325 38.654 39.000 -0.035 0.000 0.972 215 F HN 0.059 nan 8.300 nan 0.000 0.474 216 E N -0.305 119.952 120.200 0.095 0.000 2.110 216 E HA -0.243 4.106 4.350 -0.000 0.000 0.193 216 E C 2.083 178.707 176.600 0.040 0.000 0.988 216 E CA 1.242 57.654 56.400 0.020 0.000 0.804 216 E CB -0.435 29.315 29.700 0.084 0.000 0.745 216 E HN 0.333 nan 8.360 nan 0.000 0.458 217 L N 1.061 122.372 121.223 0.146 0.000 2.012 217 L HA -0.170 4.169 4.340 -0.000 0.000 0.210 217 L C 2.197 179.149 176.870 0.137 0.000 1.073 217 L CA 2.223 57.179 54.840 0.194 0.000 0.748 217 L CB -0.898 41.387 42.059 0.376 0.000 0.891 217 L HN 0.050 nan 8.230 nan 0.000 0.431 218 A N -0.391 122.538 122.820 0.181 0.000 1.892 218 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 218 A C 2.273 179.808 177.584 -0.081 0.000 1.188 218 A CA 2.230 54.280 52.037 0.022 0.000 0.631 218 A CB -1.047 17.992 19.000 0.064 0.000 0.822 218 A HN 0.546 nan 8.150 nan 0.000 0.447 219 L N -0.907 120.227 121.223 -0.147 0.000 2.131 219 L HA -0.175 4.164 4.340 -0.000 0.000 0.210 219 L C 2.458 179.280 176.870 -0.080 0.000 1.092 219 L CA 1.171 55.914 54.840 -0.161 0.000 0.759 219 L CB -0.475 41.437 42.059 -0.244 0.000 0.903 219 L HN 0.229 nan 8.230 nan 0.000 0.435 220 K N 0.399 120.775 120.400 -0.041 0.000 2.097 220 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 220 K C 2.052 178.637 176.600 -0.025 0.000 1.050 220 K CA 1.341 57.612 56.287 -0.026 0.000 0.938 220 K CB -0.298 32.202 32.500 0.001 0.000 0.718 220 K HN 0.321 nan 8.250 nan 0.000 0.442 221 I N 1.085 121.665 120.570 0.016 0.000 2.202 221 I HA -0.267 3.902 4.170 -0.000 0.000 0.242 221 I C 2.645 178.855 176.117 0.155 0.000 1.091 221 I CA 1.149 62.526 61.300 0.128 0.000 1.368 221 I CB -0.215 37.864 38.000 0.131 0.000 1.058 221 I HN 0.148 nan 8.210 nan 0.000 0.410 222 K N 1.101 121.525 120.400 0.040 0.000 2.001 222 K HA -0.303 4.016 4.320 -0.000 0.000 0.214 222 K C 2.134 178.729 176.600 -0.009 0.000 1.050 222 K CA 2.122 58.411 56.287 0.003 0.000 0.934 222 K CB -0.209 32.251 32.500 -0.066 0.000 0.718 222 K HN 0.245 nan 8.250 nan 0.000 0.443 223 E N 0.356 120.529 120.200 -0.045 0.000 2.070 223 E HA -0.285 4.065 4.350 -0.000 0.000 0.197 223 E C 1.939 178.474 176.600 -0.109 0.000 1.004 223 E CA 1.750 58.111 56.400 -0.065 0.000 0.805 223 E CB -0.011 29.650 29.700 -0.065 0.000 0.744 223 E HN 0.118 nan 8.360 nan 0.000 0.451 224 K N -0.774 119.515 120.400 -0.185 0.000 2.148 224 K HA -0.109 4.210 4.320 -0.000 0.000 0.204 224 K C 1.242 177.508 176.600 -0.558 0.000 1.050 224 K CA 1.369 57.394 56.287 -0.436 0.000 0.942 224 K CB -0.019 32.085 32.500 -0.660 0.000 0.724 224 K HN 0.114 nan 8.250 nan 0.000 0.446 225 F N -1.627 118.335 119.950 0.020 0.000 2.532 225 F HA 0.354 4.880 4.527 -0.001 0.000 0.276 225 F C 1.781 177.571 175.800 -0.016 0.000 0.911 225 F CA 0.057 58.082 58.000 0.041 0.000 1.196 225 F CB 0.289 39.376 39.000 0.145 0.000 1.087 225 F HN 0.000 nan 8.300 nan 0.000 0.775 226 N N -1.674 117.095 118.700 0.115 0.000 2.467 226 N HA 0.119 4.859 4.740 -0.000 0.000 0.316 226 N C -1.350 174.145 175.510 -0.025 0.000 0.649 226 N CA 0.256 53.316 53.050 0.018 0.000 0.731 226 N CB 1.345 39.841 38.487 0.015 0.000 2.323 226 N HN -0.036 nan 8.380 nan 0.000 1.339 227 L N 2.386 123.576 121.223 -0.054 0.000 2.949 227 L HA 0.289 4.629 4.340 -0.000 0.000 0.258 227 L C -2.458 174.344 176.870 -0.113 0.000 0.941 227 L CA -0.671 54.115 54.840 -0.091 0.000 1.053 227 L CB 1.694 43.693 42.059 -0.100 0.000 1.550 227 L HN -0.094 nan 8.230 nan 0.000 0.493 228 P HA 0.031 nan 4.420 nan 0.000 0.296 228 P C 0.546 177.781 177.300 -0.109 0.000 1.447 228 P CA 0.461 63.501 63.100 -0.099 0.000 0.750 228 P CB -0.183 31.464 31.700 -0.089 0.000 1.451 229 G N -0.070 108.652 108.800 -0.129 0.000 2.537 229 G HA2 0.367 4.327 3.960 -0.000 0.000 0.297 229 G HA3 0.367 4.327 3.960 -0.000 0.000 0.297 229 G C -0.546 174.285 174.900 -0.115 0.000 1.310 229 G CA -0.353 44.666 45.100 -0.135 0.000 1.027 229 G HN 0.076 nan 8.290 nan 0.000 0.505 230 E N -2.003 118.129 120.200 -0.113 0.000 4.167 230 E HA -0.136 4.214 4.350 -0.000 0.000 0.171 230 E C -0.836 175.660 176.600 -0.172 0.000 1.429 230 E CA 0.218 56.540 56.400 -0.131 0.000 0.966 230 E CB -1.308 28.314 29.700 -0.130 0.000 1.061 230 E HN 0.439 nan 8.360 nan 0.000 0.379 231 V N 3.892 123.718 119.914 -0.146 0.000 2.495 231 V HA 0.612 4.732 4.120 -0.000 0.000 0.298 231 V C 0.411 176.545 176.094 0.066 0.000 1.031 231 V CA -0.526 61.699 62.300 -0.125 0.000 0.871 231 V CB 2.164 33.831 31.823 -0.261 0.000 0.988 231 V HN 0.341 nan 8.190 nan 0.000 0.432 232 K N 2.545 123.011 120.400 0.110 0.000 2.371 232 K HA 0.510 4.830 4.320 -0.000 0.000 0.251 232 K C -0.787 175.987 176.600 0.289 0.000 0.934 232 K CA -0.723 55.687 56.287 0.205 0.000 0.798 232 K CB 2.930 35.399 32.500 -0.052 0.000 1.204 232 K HN 0.773 nan 8.250 nan 0.000 0.427 233 E N 2.429 122.647 120.200 0.031 0.000 2.249 233 E HA 0.320 4.670 4.350 -0.000 0.000 0.280 233 E C -1.085 175.486 176.600 -0.048 0.000 1.016 233 E CA -0.794 55.509 56.400 -0.162 0.000 0.830 233 E CB 1.260 30.530 29.700 -0.717 0.000 1.081 233 E HN 0.387 nan 8.360 nan 0.000 0.395 234 V N 1.549 121.461 119.914 -0.004 0.000 2.789 234 V HA 0.307 4.427 4.120 -0.000 0.000 0.311 234 V C 0.233 176.306 176.094 -0.035 0.000 1.073 234 V CA -0.816 61.490 62.300 0.010 0.000 0.921 234 V CB 1.835 33.695 31.823 0.063 0.000 1.009 234 V HN 0.647 nan 8.190 nan 0.000 0.426 235 D N 1.362 121.749 120.400 -0.022 0.000 2.097 235 D HA 0.010 4.650 4.640 -0.000 0.000 0.197 235 D C 0.596 176.973 176.300 0.129 0.000 0.984 235 D CA 1.663 55.663 54.000 0.002 0.000 0.826 235 D CB 0.396 41.203 40.800 0.011 0.000 0.973 235 D HN 0.782 nan 8.370 nan 0.000 0.460 236 E N 0.192 120.448 120.200 0.094 0.000 2.248 236 E HA 0.336 4.686 4.350 -0.000 0.000 0.267 236 E C -0.741 175.803 176.600 -0.093 0.000 0.877 236 E CA -0.639 55.825 56.400 0.107 0.000 0.759 236 E CB 3.157 32.909 29.700 0.088 0.000 1.182 236 E HN -0.210 nan 8.360 nan 0.000 0.418 237 V N 3.746 123.439 119.914 -0.367 0.000 2.461 237 V HA 0.149 4.268 4.120 -0.000 0.000 0.275 237 V C 0.867 176.686 176.094 -0.459 0.000 1.047 237 V CA -0.556 61.313 62.300 -0.718 0.000 0.955 237 V CB 0.516 31.243 31.823 -1.827 0.000 0.988 237 V HN 0.548 nan 8.190 nan 0.000 0.471 238 R N 3.909 124.212 120.500 -0.328 0.000 2.623 238 R HA 0.340 4.679 4.340 -0.000 0.000 0.271 238 R C 0.958 177.189 176.300 -0.115 0.000 1.043 238 R CA 0.483 56.474 56.100 -0.182 0.000 1.083 238 R CB -0.104 30.084 30.300 -0.187 0.000 0.974 238 R HN 1.105 nan 8.270 nan 0.000 0.436 239 G N 1.658 110.454 108.800 -0.007 0.000 2.267 239 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.257 239 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.257 239 G C -0.430 174.587 174.900 0.194 0.000 0.998 239 G CA 0.125 45.264 45.100 0.064 0.000 0.620 239 G HN 0.665 nan 8.290 nan 0.000 0.529 240 W N 0.149 121.427 121.300 -0.038 0.000 2.223 240 W HA 0.572 5.231 4.660 -0.000 0.000 0.334 240 W C 1.340 177.843 176.519 -0.027 0.000 1.334 240 W CA 0.337 57.656 57.345 -0.043 0.000 1.246 240 W CB 0.092 29.514 29.460 -0.063 0.000 1.184 240 W HN 0.104 nan 8.180 nan 0.000 0.563 241 I N 2.540 123.185 120.570 0.125 0.000 3.039 241 I HA 0.113 4.283 4.170 -0.000 0.000 0.270 241 I C 1.323 177.453 176.117 0.023 0.000 1.150 241 I CA 0.432 61.768 61.300 0.060 0.000 1.448 241 I CB -0.732 37.285 38.000 0.029 0.000 1.197 241 I HN 0.320 nan 8.210 nan 0.000 0.450 242 A N 1.214 124.002 122.820 -0.053 0.000 2.340 242 A HA 0.406 4.726 4.320 -0.000 0.000 0.268 242 A C -0.039 177.489 177.584 -0.094 0.000 1.100 242 A CA -0.376 51.615 52.037 -0.076 0.000 0.803 242 A CB 0.141 19.070 19.000 -0.118 0.000 1.043 242 A HN 0.129 nan 8.150 nan 0.000 0.488 243 K N 0.998 121.367 120.400 -0.051 0.000 2.270 243 K HA 0.344 4.664 4.320 -0.000 0.000 0.276 243 K C -0.424 176.070 176.600 -0.177 0.000 1.023 243 K CA -0.111 56.152 56.287 -0.040 0.000 0.955 243 K CB 0.583 33.092 32.500 0.015 0.000 0.975 243 K HN 0.550 nan 8.250 nan 0.000 0.471 244 R N 2.548 122.910 120.500 -0.230 0.000 2.474 244 R HA 0.316 4.656 4.340 -0.000 0.000 0.295 244 R C -2.390 173.820 176.300 -0.149 0.000 0.980 244 R CA -2.104 53.724 56.100 -0.453 0.000 0.934 244 R CB 0.510 30.278 30.300 -0.887 0.000 1.101 244 R HN 0.438 nan 8.270 nan 0.000 0.469 245 P HA -0.056 nan 4.420 nan 0.000 0.268 245 P C -0.169 177.313 177.300 0.303 0.000 1.205 245 P CA 0.005 63.126 63.100 0.036 0.000 0.771 245 P CB 0.496 32.164 31.700 -0.053 0.000 0.858 246 Y N 2.331 122.792 120.300 0.267 0.000 2.133 246 Y HA -0.094 4.456 4.550 -0.001 0.000 0.287 246 Y C 0.613 176.698 175.900 0.309 0.000 1.134 246 Y CA 1.619 59.889 58.100 0.282 0.000 1.133 246 Y CB 0.082 38.642 38.460 0.167 0.000 0.987 246 Y HN 0.237 nan 8.280 nan 0.000 0.502 247 D N -0.142 120.334 120.400 0.127 0.000 2.408 247 D HA 0.160 4.799 4.640 -0.000 0.000 0.261 247 D C -0.282 176.198 176.300 0.300 0.000 1.190 247 D CA 0.115 54.164 54.000 0.082 0.000 0.910 247 D CB 0.792 41.607 40.800 0.025 0.000 1.097 247 D HN 0.259 nan 8.370 nan 0.000 0.522 248 S N 1.133 117.046 115.700 0.355 0.000 2.614 248 S HA 0.102 4.572 4.470 -0.000 0.000 0.230 248 S C 0.675 175.537 174.600 0.436 0.000 0.952 248 S CA -0.512 57.967 58.200 0.465 0.000 0.949 248 S CB -0.528 62.947 63.200 0.460 0.000 0.786 248 S HN 0.333 nan 8.310 nan 0.000 0.478 249 S N 1.742 117.634 115.700 0.321 0.000 2.563 249 S HA 0.374 4.843 4.470 -0.000 0.000 0.284 249 S C -0.054 174.663 174.600 0.194 0.000 1.331 249 S CA -0.566 57.770 58.200 0.227 0.000 1.047 249 S CB 0.041 63.324 63.200 0.139 0.000 0.859 249 S HN 0.491 nan 8.310 nan 0.000 0.514 250 L N 1.688 123.005 121.223 0.155 0.000 2.325 250 L HA 0.454 4.794 4.340 -0.000 0.000 0.278 250 L C 0.031 176.994 176.870 0.155 0.000 1.023 250 L CA -0.940 53.986 54.840 0.144 0.000 0.811 250 L CB 1.331 43.417 42.059 0.045 0.000 1.249 250 L HN 0.672 nan 8.230 nan 0.000 0.431 251 D N 1.018 121.539 120.400 0.201 0.000 2.365 251 D HA 0.112 4.752 4.640 -0.000 0.000 0.237 251 D C 0.050 176.479 176.300 0.214 0.000 1.190 251 D CA -0.002 54.083 54.000 0.143 0.000 0.867 251 D CB 1.182 42.022 40.800 0.068 0.000 1.050 251 D HN 0.362 nan 8.370 nan 0.000 0.491 252 S N 1.752 117.563 115.700 0.185 0.000 2.573 252 S HA 0.039 4.509 4.470 -0.000 0.000 0.244 252 S C 1.796 176.491 174.600 0.158 0.000 0.984 252 S CA -0.420 57.928 58.200 0.246 0.000 1.001 252 S CB 0.265 63.719 63.200 0.424 0.000 0.788 252 S HN 0.386 nan 8.310 nan 0.000 0.456 253 S N 2.590 118.327 115.700 0.061 0.000 2.365 253 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 253 S C 2.073 176.694 174.600 0.034 0.000 1.039 253 S CA 1.151 59.354 58.200 0.005 0.000 1.033 253 S CB -0.112 63.078 63.200 -0.016 0.000 0.887 253 S HN 0.553 nan 8.310 nan 0.000 0.447 254 R N 0.981 121.507 120.500 0.043 0.000 2.081 254 R HA -0.044 4.296 4.340 -0.000 0.000 0.235 254 R C 2.576 178.923 176.300 0.079 0.000 1.131 254 R CA 1.323 57.447 56.100 0.040 0.000 0.960 254 R CB -0.500 29.806 30.300 0.011 0.000 0.856 254 R HN 0.435 nan 8.270 nan 0.000 0.436 255 A N 1.107 124.006 122.820 0.132 0.000 1.897 255 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 255 A C 2.083 179.858 177.584 0.317 0.000 1.181 255 A CA 0.902 53.050 52.037 0.185 0.000 0.620 255 A CB -0.296 18.775 19.000 0.119 0.000 0.821 255 A HN 0.192 nan 8.150 nan 0.000 0.443 256 R N -0.210 120.476 120.500 0.309 0.000 2.105 256 R HA -0.120 4.220 4.340 -0.000 0.000 0.239 256 R C 2.072 178.419 176.300 0.079 0.000 1.135 256 R CA 1.677 57.851 56.100 0.123 0.000 0.967 256 R CB -0.247 29.936 30.300 -0.195 0.000 0.861 256 R HN 0.485 nan 8.270 nan 0.000 0.442 257 K N 0.351 120.787 120.400 0.060 0.000 2.155 257 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 257 K C 1.978 178.615 176.600 0.061 0.000 1.052 257 K CA 1.262 57.573 56.287 0.040 0.000 0.948 257 K CB 0.084 32.598 32.500 0.023 0.000 0.728 257 K HN 0.311 nan 8.250 nan 0.000 0.448 258 I N -2.769 117.853 120.570 0.086 0.000 4.035 258 I HA 0.153 4.323 4.170 -0.000 0.000 0.321 258 I C 0.184 176.362 176.117 0.102 0.000 1.289 258 I CA -0.183 61.165 61.300 0.080 0.000 1.236 258 I CB 0.355 38.393 38.000 0.063 0.000 1.076 258 I HN -0.191 nan 8.210 nan 0.000 0.418 259 L N 1.591 122.908 121.223 0.156 0.000 2.334 259 L HA 0.416 4.756 4.340 -0.000 0.000 0.275 259 L C 1.267 178.248 176.870 0.185 0.000 1.036 259 L CA -0.385 54.562 54.840 0.179 0.000 0.807 259 L CB 1.881 44.093 42.059 0.255 0.000 1.231 259 L HN 0.230 nan 8.230 nan 0.000 0.438 260 S N -1.193 114.594 115.700 0.144 0.000 2.458 260 S HA -0.008 4.462 4.470 -0.000 0.000 0.223 260 S C 0.823 175.497 174.600 0.122 0.000 1.019 260 S CA -0.201 58.069 58.200 0.116 0.000 0.937 260 S CB -0.232 63.015 63.200 0.078 0.000 0.788 260 S HN 0.667 nan 8.310 nan 0.000 0.511 261 T N 4.036 118.686 114.554 0.160 0.000 2.908 261 T HA 0.071 4.420 4.350 -0.000 0.000 0.301 261 T C -0.300 174.473 174.700 0.122 0.000 1.019 261 T CA 0.225 62.417 62.100 0.152 0.000 1.152 261 T CB 0.302 69.300 68.868 0.217 0.000 0.966 261 T HN 0.255 nan 8.240 nan 0.000 0.540 262 D N 3.065 123.411 120.400 -0.090 0.000 2.470 262 D HA 0.091 4.730 4.640 -0.000 0.000 0.226 262 D C 0.765 176.787 176.300 -0.463 0.000 1.196 262 D CA -1.056 52.640 54.000 -0.507 0.000 0.979 262 D CB -0.307 40.166 40.800 -0.546 0.000 1.059 262 D HN 0.553 nan 8.370 nan 0.000 0.515 263 F N 1.823 121.648 119.950 -0.207 0.000 2.789 263 F HA 0.112 4.638 4.527 -0.001 0.000 0.300 263 F C 0.936 176.707 175.800 -0.049 0.000 1.132 263 F CA -0.284 57.671 58.000 -0.075 0.000 1.404 263 F CB -0.880 38.151 39.000 0.051 0.000 1.114 263 F HN 0.228 nan 8.300 nan 0.000 0.584 264 Y N -0.605 119.463 120.300 -0.386 0.000 2.500 264 Y HA 0.395 4.944 4.550 -0.000 0.000 0.284 264 Y C 0.920 176.774 175.900 -0.077 0.000 1.118 264 Y CA -0.507 57.463 58.100 -0.217 0.000 1.241 264 Y CB -1.380 36.826 38.460 -0.423 0.000 1.171 264 Y HN -0.188 nan 8.280 nan 0.000 0.540 265 T N 4.220 118.555 114.554 -0.364 0.000 2.934 265 T HA 0.074 4.424 4.350 -0.000 0.000 0.306 265 T C -0.157 174.522 174.700 -0.034 0.000 1.042 265 T CA -0.262 61.764 62.100 -0.124 0.000 1.145 265 T CB 0.502 69.249 68.868 -0.202 0.000 0.982 265 T HN 0.224 nan 8.240 nan 0.000 0.544 266 L N 3.384 124.634 121.223 0.046 0.000 2.559 266 L HA 0.095 4.434 4.340 -0.000 0.000 0.274 266 L C 0.434 177.374 176.870 0.118 0.000 1.205 266 L CA 0.353 55.261 54.840 0.113 0.000 0.907 266 L CB 0.145 42.263 42.059 0.099 0.000 1.153 266 L HN 0.596 nan 8.230 nan 0.000 0.490 267 D N 4.048 124.586 120.400 0.230 0.000 2.930 267 D HA 0.120 4.759 4.640 -0.000 0.000 0.304 267 D C 0.960 177.476 176.300 0.360 0.000 1.298 267 D CA -0.346 53.772 54.000 0.198 0.000 0.949 267 D CB 0.208 41.060 40.800 0.087 0.000 1.013 267 D HN 0.451 nan 8.370 nan 0.000 0.510 268 L N 0.817 122.199 121.223 0.265 0.000 2.187 268 L HA -0.067 4.273 4.340 -0.000 0.000 0.213 268 L C 1.392 178.439 176.870 0.295 0.000 1.100 268 L CA 1.338 56.338 54.840 0.266 0.000 0.765 268 L CB -0.370 41.773 42.059 0.139 0.000 0.904 268 L HN 0.300 nan 8.230 nan 0.000 0.437 269 D N -0.966 119.554 120.400 0.201 0.000 2.363 269 D HA -0.004 4.635 4.640 -0.000 0.000 0.226 269 D C 1.874 178.251 176.300 0.129 0.000 1.020 269 D CA 0.830 54.926 54.000 0.159 0.000 0.892 269 D CB 0.065 40.919 40.800 0.091 0.000 0.900 269 D HN 0.365 nan 8.370 nan 0.000 0.531 270 G N -0.282 108.625 108.800 0.178 0.000 3.042 270 G HA2 0.077 4.036 3.960 -0.000 0.000 0.212 270 G HA3 0.077 4.036 3.960 -0.000 0.000 0.212 270 G C 0.691 175.687 174.900 0.160 0.000 1.166 270 G CA -0.294 44.864 45.100 0.098 0.000 0.767 270 G HN 0.134 nan 8.290 nan 0.000 0.546 271 M N 0.911 120.657 119.600 0.243 0.000 2.242 271 M HA 0.377 4.856 4.480 -0.000 0.000 0.344 271 M C -0.813 175.487 176.300 0.000 0.000 1.140 271 M CA 0.179 55.575 55.300 0.161 0.000 1.160 271 M CB 1.912 34.535 32.600 0.039 0.000 1.491 271 M HN -0.155 nan 8.290 nan 0.000 0.459 272 V N 3.955 123.851 119.914 -0.029 0.000 2.722 272 V HA 0.477 4.597 4.120 -0.000 0.000 0.260 272 V C -0.772 175.274 176.094 -0.080 0.000 0.941 272 V CA -0.521 61.738 62.300 -0.068 0.000 0.888 272 V CB 1.135 32.943 31.823 -0.026 0.000 1.059 272 V HN 0.732 nan 8.190 nan 0.000 0.486 273 V N 0.000 119.820 119.914 -0.157 0.000 2.409 273 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 273 V CA 0.000 62.171 62.300 -0.215 0.000 1.235 273 V CB 0.000 31.761 31.823 -0.104 0.000 1.184 273 V HN 0.000 nan 8.190 nan 0.000 0.556