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 1cs0_1_H DATA FIRST_RESID 2 DATA SEQUENCE IKSALLVLED GTQFHGRAIG ATGSAVGEVV FNTSMTGYQE ILTDPSYSRQ DATA SEQUENCE IVTLTYPHIG NVGTNDADEE SSQVHAQGLV IRDLPLIASN FRNTEDLSSY DATA SEQUENCE LKRHNIVAIA DIDTRKLTRL LREKGAQNGC IIAGDNPDAA LALEKARAFP DATA SEQUENCE GLNGMDLAKE VTTAEAYSWT QGSWTLTGGL PEAKKEDELP FHVVAYDFGA DATA SEQUENCE KRNILRMLVD RGCRLTIVPA QTSAEDVLKM NPDGIFLSNG PGDPAPCDYA DATA SEQUENCE ITAIQKFLET DIPVFGIXLG HQLLALASGA KTVKMKFGHH GGNHPVKDVE DATA SEQUENCE KNVVMITAQN HGFAVDEATL PANLRVTHKS LFDGTLQGIH RTDKPAFSFQ DATA SEQUENCE GHPEASPGPH DAAPLFDHFI ELIEQYRKT 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.122 176.117 0.008 0.000 1.063 2 I CA 0.000 61.303 61.300 0.005 0.000 1.566 2 I CB 0.000 38.002 38.000 0.004 0.000 1.214 3 K N 5.398 125.803 120.400 0.009 0.000 2.300 3 K HA 0.557 4.878 4.320 0.002 0.000 0.264 3 K C -0.004 176.605 176.600 0.016 0.000 1.083 3 K CA -0.405 55.889 56.287 0.011 0.000 0.958 3 K CB 1.076 33.582 32.500 0.009 0.000 1.318 3 K HN 0.613 nan 8.250 nan 0.000 0.448 4 S N 1.327 117.040 115.700 0.021 0.000 2.589 4 S HA 0.527 4.998 4.470 0.002 0.000 0.265 4 S C -0.235 174.383 174.600 0.031 0.000 1.342 4 S CA -0.513 57.707 58.200 0.033 0.000 1.005 4 S CB 1.057 64.284 63.200 0.044 0.000 0.909 4 S HN 0.687 nan 8.310 nan 0.000 0.555 5 A N 0.732 123.577 122.820 0.041 0.000 2.594 5 A HA 0.698 5.019 4.320 0.002 0.000 0.296 5 A C -1.599 176.005 177.584 0.035 0.000 1.061 5 A CA -0.697 51.357 52.037 0.028 0.000 0.689 5 A CB 1.087 20.094 19.000 0.011 0.000 1.280 5 A HN 0.867 nan 8.150 nan 0.000 0.406 6 L N 0.999 122.227 121.223 0.008 0.000 2.466 6 L HA 0.961 5.302 4.340 0.002 0.000 0.258 6 L C -1.970 174.876 176.870 -0.040 0.000 0.973 6 L CA -0.638 54.179 54.840 -0.039 0.000 0.826 6 L CB 2.079 44.108 42.059 -0.050 0.000 1.372 6 L HN 1.126 nan 8.230 nan 0.000 0.409 7 L N 4.237 125.437 121.223 -0.038 0.000 2.376 7 L HA 0.890 5.231 4.340 0.002 0.000 0.275 7 L C -1.685 175.231 176.870 0.077 0.000 0.987 7 L CA -0.290 54.565 54.840 0.025 0.000 0.828 7 L CB 2.016 44.086 42.059 0.019 0.000 1.249 7 L HN 0.512 nan 8.230 nan 0.000 0.409 8 V N 5.712 125.650 119.914 0.041 0.000 2.604 8 V HA 0.516 4.638 4.120 0.002 0.000 0.305 8 V C 0.062 176.193 176.094 0.062 0.000 1.043 8 V CA -0.574 61.753 62.300 0.045 0.000 0.888 8 V CB 1.824 33.646 31.823 -0.002 0.000 0.995 8 V HN 0.723 nan 8.190 nan 0.000 0.429 9 L N 1.997 123.274 121.223 0.090 0.000 2.400 9 L HA 0.491 4.833 4.340 0.002 0.000 0.264 9 L C 1.592 178.491 176.870 0.049 0.000 1.061 9 L CA -0.408 54.477 54.840 0.076 0.000 0.799 9 L CB 0.748 42.879 42.059 0.120 0.000 1.240 9 L HN 0.651 nan 8.230 nan 0.000 0.461 10 E N 0.860 121.090 120.200 0.049 0.000 2.065 10 E HA -0.296 4.055 4.350 0.002 0.000 0.201 10 E C 1.262 177.887 176.600 0.041 0.000 1.016 10 E CA 2.083 58.513 56.400 0.050 0.000 0.818 10 E CB -0.016 29.720 29.700 0.060 0.000 0.749 10 E HN 0.865 nan 8.360 nan 0.000 0.453 11 D N -0.949 119.476 120.400 0.042 0.000 2.384 11 D HA -0.097 4.544 4.640 0.002 0.000 0.222 11 D C 1.208 177.518 176.300 0.016 0.000 0.976 11 D CA 1.167 55.186 54.000 0.031 0.000 0.915 11 D CB -0.210 40.610 40.800 0.034 0.000 0.896 11 D HN 0.372 nan 8.370 nan 0.000 0.523 12 G N -0.917 107.892 108.800 0.015 0.000 2.157 12 G HA2 -0.260 3.701 3.960 0.002 0.000 0.248 12 G HA3 -0.260 3.701 3.960 0.002 0.000 0.248 12 G C 0.314 175.194 174.900 -0.034 0.000 0.979 12 G CA 0.319 45.418 45.100 -0.003 0.000 0.650 12 G HN 0.491 nan 8.290 nan 0.000 0.529 13 T N 1.909 116.444 114.554 -0.032 0.000 2.834 13 T HA 0.452 4.803 4.350 0.002 0.000 0.298 13 T C 0.443 175.012 174.700 -0.217 0.000 0.966 13 T CA 0.395 62.416 62.100 -0.133 0.000 1.141 13 T CB 1.002 69.809 68.868 -0.101 0.000 0.905 13 T HN 0.505 nan 8.240 nan 0.000 0.535 14 Q N 1.975 121.542 119.800 -0.388 0.000 2.266 14 Q HA 0.582 4.923 4.340 0.002 0.000 0.261 14 Q C -1.184 174.344 176.000 -0.787 0.000 0.985 14 Q CA -0.651 54.904 55.803 -0.414 0.000 0.873 14 Q CB 1.705 30.282 28.738 -0.268 0.000 1.306 14 Q HN 0.569 nan 8.270 nan 0.000 0.447 15 F N 1.142 120.899 119.950 -0.322 0.000 2.553 15 F HA 0.283 4.811 4.527 0.002 0.000 0.335 15 F C -0.171 175.404 175.800 -0.373 0.000 1.148 15 F CA -0.793 57.060 58.000 -0.246 0.000 0.963 15 F CB 1.288 40.202 39.000 -0.145 0.000 1.217 15 F HN 0.418 nan 8.300 nan 0.000 0.441 16 H N 2.336 121.456 119.070 0.082 0.000 2.552 16 H HA 0.672 5.229 4.556 0.002 0.000 0.311 16 H C 0.267 175.622 175.328 0.046 0.000 1.071 16 H CA -0.286 55.789 56.048 0.045 0.000 1.307 16 H CB 1.591 31.355 29.762 0.003 0.000 1.416 16 H HN 0.872 nan 8.280 nan 0.000 0.464 17 G N 1.951 110.819 108.800 0.112 0.000 2.947 17 G HA2 0.393 4.354 3.960 0.002 0.000 0.293 17 G HA3 0.393 4.354 3.960 0.002 0.000 0.293 17 G C -1.003 173.924 174.900 0.045 0.000 1.243 17 G CA -0.908 44.231 45.100 0.065 0.000 0.802 17 G HN 0.525 nan 8.290 nan 0.000 0.560 18 R N -0.508 120.004 120.500 0.020 0.000 2.637 18 R HA 0.707 5.048 4.340 0.002 0.000 0.291 18 R C -0.359 175.943 176.300 0.004 0.000 0.963 18 R CA -0.420 55.688 56.100 0.013 0.000 0.901 18 R CB 1.730 32.034 30.300 0.007 0.000 1.160 18 R HN 0.718 nan 8.270 nan 0.000 0.457 19 A N 4.633 127.457 122.820 0.007 0.000 2.366 19 A HA 0.325 4.646 4.320 0.002 0.000 0.272 19 A C 0.778 178.363 177.584 0.001 0.000 1.135 19 A CA -0.617 51.422 52.037 0.003 0.000 0.804 19 A CB -0.182 18.822 19.000 0.007 0.000 1.064 19 A HN 0.900 nan 8.150 nan 0.000 0.499 20 I N 0.062 120.631 120.570 -0.002 0.000 4.327 20 I HA 0.448 4.620 4.170 0.002 0.000 0.331 20 I C 0.773 176.897 176.117 0.011 0.000 1.348 20 I CA 0.198 61.498 61.300 0.001 0.000 1.152 20 I CB 0.311 38.305 38.000 -0.011 0.000 1.151 20 I HN 0.540 nan 8.210 nan 0.000 0.410 21 G N 1.143 109.950 108.800 0.011 0.000 3.234 21 G HA2 0.756 4.717 3.960 0.002 0.000 0.159 21 G HA3 0.756 4.717 3.960 0.002 0.000 0.159 21 G C -0.469 174.439 174.900 0.014 0.000 1.175 21 G CA -0.193 44.919 45.100 0.020 0.000 0.900 21 G HN 0.299 nan 8.290 nan 0.000 0.621 22 A N -0.726 122.102 122.820 0.012 0.000 2.366 22 A HA 0.573 4.894 4.320 0.002 0.000 0.249 22 A C 0.542 178.129 177.584 0.005 0.000 1.084 22 A CA 0.200 52.240 52.037 0.006 0.000 0.794 22 A CB -0.151 18.851 19.000 0.003 0.000 1.034 22 A HN 0.505 nan 8.150 nan 0.000 0.491 23 T N 0.732 115.288 114.554 0.003 0.000 2.897 23 T HA 0.602 4.953 4.350 0.002 0.000 0.294 23 T C 0.684 175.387 174.700 0.004 0.000 1.004 23 T CA 0.937 63.040 62.100 0.004 0.000 1.106 23 T CB 0.943 69.814 68.868 0.004 0.000 0.949 23 T HN 1.948 nan 8.240 nan 0.000 0.520 24 G N 1.876 110.680 108.800 0.006 0.000 2.293 24 G HA2 0.251 4.212 3.960 0.002 0.000 0.282 24 G HA3 0.251 4.212 3.960 0.002 0.000 0.282 24 G C -1.071 173.832 174.900 0.006 0.000 1.299 24 G CA -0.725 44.379 45.100 0.007 0.000 1.018 24 G HN 0.802 nan 8.290 nan 0.000 0.478 25 S N -0.798 114.906 115.700 0.007 0.000 2.600 25 S HA 0.962 5.433 4.470 0.002 0.000 0.300 25 S C -0.053 174.549 174.600 0.003 0.000 1.087 25 S CA 0.088 58.291 58.200 0.005 0.000 0.965 25 S CB 1.787 64.993 63.200 0.011 0.000 1.089 25 S HN 2.127 nan 8.310 nan 0.000 0.496 26 A N 1.123 123.939 122.820 -0.007 0.000 2.486 26 A HA 0.809 5.130 4.320 0.002 0.000 0.300 26 A C -1.484 176.076 177.584 -0.041 0.000 1.048 26 A CA -0.649 51.379 52.037 -0.016 0.000 0.696 26 A CB 1.299 20.285 19.000 -0.023 0.000 1.278 26 A HN 0.643 nan 8.150 nan 0.000 0.405 27 V N 1.006 120.886 119.914 -0.056 0.000 2.760 27 V HA 0.924 5.045 4.120 0.002 0.000 0.309 27 V C 0.490 176.379 176.094 -0.342 0.000 1.077 27 V CA 0.435 62.653 62.300 -0.137 0.000 0.910 27 V CB 1.676 33.484 31.823 -0.024 0.000 1.008 27 V HN 1.955 nan 8.190 nan 0.000 0.424 28 G N 2.879 111.285 108.800 -0.656 0.000 2.348 28 G HA2 0.406 4.367 3.960 0.002 0.000 0.296 28 G HA3 0.406 4.367 3.960 0.002 0.000 0.296 28 G C -1.520 172.871 174.900 -0.848 0.000 1.258 28 G CA -0.571 43.878 45.100 -1.085 0.000 0.868 28 G HN 0.709 nan 8.290 nan 0.000 0.488 29 E N -0.253 119.654 120.200 -0.488 0.000 2.289 29 E HA 0.476 4.827 4.350 0.002 0.000 0.278 29 E C -0.377 176.144 176.600 -0.131 0.000 1.032 29 E CA -0.488 55.801 56.400 -0.184 0.000 0.854 29 E CB 1.288 31.004 29.700 0.025 0.000 1.046 29 E HN 0.266 nan 8.360 nan 0.000 0.409 30 V N 5.940 125.791 119.914 -0.106 0.000 2.432 30 V HA 0.252 4.373 4.120 0.002 0.000 0.271 30 V C 0.246 176.289 176.094 -0.085 0.000 1.046 30 V CA -0.361 61.879 62.300 -0.101 0.000 0.945 30 V CB 0.593 32.361 31.823 -0.091 0.000 0.992 30 V HN 0.536 nan 8.190 nan 0.000 0.471 31 V N 3.088 122.921 119.914 -0.135 0.000 3.102 31 V HA 0.837 4.958 4.120 0.002 0.000 0.312 31 V C -0.873 175.114 176.094 -0.178 0.000 1.135 31 V CA -1.057 61.106 62.300 -0.228 0.000 1.022 31 V CB 2.131 33.653 31.823 -0.502 0.000 1.056 31 V HN 0.720 nan 8.190 nan 0.000 0.436 32 F N 1.303 121.115 119.950 -0.230 0.000 2.495 32 F HA 0.783 5.312 4.527 0.002 0.000 0.327 32 F C -0.700 175.068 175.800 -0.053 0.000 1.103 32 F CA -1.003 56.904 58.000 -0.155 0.000 0.949 32 F CB 1.617 40.527 39.000 -0.151 0.000 1.142 32 F HN 0.659 nan 8.300 nan 0.000 0.457 33 N N 2.230 121.027 118.700 0.162 0.000 2.399 33 N HA 0.183 4.924 4.740 0.002 0.000 0.280 33 N C 0.252 175.911 175.510 0.249 0.000 1.008 33 N CA -0.127 53.038 53.050 0.191 0.000 0.894 33 N CB 2.057 40.605 38.487 0.101 0.000 1.273 33 N HN 0.904 nan 8.380 nan 0.000 0.486 34 T N -0.808 113.919 114.554 0.288 0.000 3.194 34 T HA 0.122 4.473 4.350 0.002 0.000 0.251 34 T C 0.371 175.182 174.700 0.185 0.000 1.132 34 T CA -0.170 62.078 62.100 0.246 0.000 1.028 34 T CB -0.308 68.723 68.868 0.271 0.000 0.976 34 T HN 0.247 nan 8.240 nan 0.000 0.535 35 S N 2.096 117.896 115.700 0.166 0.000 2.481 35 S HA 0.258 4.729 4.470 0.002 0.000 0.282 35 S C 1.146 175.816 174.600 0.116 0.000 1.243 35 S CA -0.342 57.933 58.200 0.125 0.000 1.078 35 S CB 0.265 63.532 63.200 0.110 0.000 0.916 35 S HN 0.458 nan 8.310 nan 0.000 0.495 36 M N 2.228 121.857 119.600 0.049 0.000 2.492 36 M HA -0.008 4.473 4.480 0.002 0.000 0.262 36 M C 1.053 177.314 176.300 -0.065 0.000 1.090 36 M CA 0.505 55.761 55.300 -0.073 0.000 1.110 36 M CB -0.350 32.081 32.600 -0.283 0.000 1.407 36 M HN 0.695 nan 8.290 nan 0.000 0.470 37 T N -4.054 110.500 114.554 0.001 0.000 2.831 37 T HA 0.669 5.021 4.350 0.002 0.000 0.287 37 T C 0.736 175.433 174.700 -0.006 0.000 1.070 37 T CA -0.173 61.929 62.100 0.004 0.000 1.010 37 T CB 1.656 70.496 68.868 -0.047 0.000 1.264 37 T HN 0.278 nan 8.240 nan 0.000 0.532 38 G N 0.510 109.234 108.800 -0.128 0.000 2.221 38 G HA2 -0.317 3.644 3.960 0.002 0.000 0.265 38 G HA3 -0.317 3.644 3.960 0.002 0.000 0.265 38 G C 0.390 175.179 174.900 -0.185 0.000 1.041 38 G CA 0.935 45.918 45.100 -0.196 0.000 0.807 38 G HN 1.307 nan 8.290 nan 0.000 0.502 39 Y N -1.956 118.318 120.300 -0.043 0.000 2.145 39 Y HA -0.134 4.417 4.550 0.002 0.000 0.286 39 Y C 2.547 178.398 175.900 -0.081 0.000 1.145 39 Y CA 1.906 59.974 58.100 -0.053 0.000 1.148 39 Y CB -0.770 37.666 38.460 -0.040 0.000 0.981 39 Y HN 0.426 nan 8.280 nan 0.000 0.507 40 Q N 0.706 120.235 119.800 -0.452 0.000 2.077 40 Q HA -0.273 4.068 4.340 0.002 0.000 0.206 40 Q C 1.880 177.795 176.000 -0.143 0.000 0.989 40 Q CA 2.450 58.087 55.803 -0.277 0.000 0.853 40 Q CB -0.103 28.364 28.738 -0.451 0.000 0.907 40 Q HN 0.683 nan 8.270 nan 0.000 0.418 41 E N 0.220 120.326 120.200 -0.157 0.000 2.153 41 E HA -0.161 4.190 4.350 0.002 0.000 0.194 41 E C 1.816 178.434 176.600 0.030 0.000 0.988 41 E CA 1.237 57.600 56.400 -0.062 0.000 0.811 41 E CB -0.060 29.593 29.700 -0.078 0.000 0.746 41 E HN 0.435 nan 8.360 nan 0.000 0.466 42 I N 0.162 120.748 120.570 0.027 0.000 2.233 42 I HA -0.247 3.924 4.170 0.002 0.000 0.243 42 I C 2.035 178.204 176.117 0.087 0.000 1.093 42 I CA 0.864 62.217 61.300 0.088 0.000 1.380 42 I CB -0.117 37.886 38.000 0.005 0.000 1.067 42 I HN 0.097 nan 8.210 nan 0.000 0.413 43 L N 0.195 121.441 121.223 0.037 0.000 2.042 43 L HA -0.205 4.137 4.340 0.002 0.000 0.210 43 L C 2.262 179.229 176.870 0.161 0.000 1.076 43 L CA 1.908 56.786 54.840 0.065 0.000 0.749 43 L CB -0.923 41.184 42.059 0.081 0.000 0.893 43 L HN 0.411 nan 8.230 nan 0.000 0.432 44 T N -4.074 110.574 114.554 0.156 0.000 3.272 44 T HA 0.012 4.363 4.350 0.002 0.000 0.250 44 T C 0.290 175.146 174.700 0.259 0.000 1.082 44 T CA -0.389 61.843 62.100 0.221 0.000 0.968 44 T CB -0.467 68.493 68.868 0.153 0.000 1.015 44 T HN 0.037 nan 8.240 nan 0.000 0.563 45 D N 2.516 123.074 120.400 0.263 0.000 2.339 45 D HA 0.247 4.888 4.640 0.002 0.000 0.241 45 D C -1.445 174.900 176.300 0.074 0.000 1.183 45 D CA -2.728 51.378 54.000 0.176 0.000 0.859 45 D CB 1.802 42.747 40.800 0.242 0.000 1.067 45 D HN -0.002 nan 8.370 nan 0.000 0.484 46 P HA -0.161 nan 4.420 nan 0.000 0.217 46 P C 1.297 178.497 177.300 -0.168 0.000 1.148 46 P CA 0.874 63.600 63.100 -0.622 0.000 0.834 46 P CB 0.202 31.496 31.700 -0.677 0.000 0.783 47 S N -1.817 113.806 115.700 -0.128 0.000 2.440 47 S HA -0.178 4.293 4.470 0.002 0.000 0.240 47 S C 1.260 175.771 174.600 -0.149 0.000 1.014 47 S CA 1.073 59.182 58.200 -0.151 0.000 0.980 47 S CB -1.053 61.988 63.200 -0.265 0.000 0.775 47 S HN 0.232 nan 8.310 nan 0.000 0.499 48 Y N 1.404 121.759 120.300 0.092 0.000 2.490 48 Y HA 0.318 4.869 4.550 0.002 0.000 0.281 48 Y C 1.352 177.328 175.900 0.125 0.000 1.174 48 Y CA -0.697 57.467 58.100 0.106 0.000 1.295 48 Y CB -0.458 38.056 38.460 0.089 0.000 1.062 48 Y HN 0.039 nan 8.280 nan 0.000 0.522 49 S N 1.283 117.135 115.700 0.253 0.000 2.558 49 S HA -0.013 4.458 4.470 0.002 0.000 0.293 49 S C 0.930 175.658 174.600 0.214 0.000 1.292 49 S CA -0.030 58.318 58.200 0.246 0.000 1.063 49 S CB 0.068 63.410 63.200 0.237 0.000 0.831 49 S HN 0.573 nan 8.310 nan 0.000 0.499 50 R N 0.988 121.602 120.500 0.190 0.000 3.951 50 R HA -0.151 4.190 4.340 0.002 0.000 0.352 50 R C -0.559 175.799 176.300 0.096 0.000 1.178 50 R CA 1.021 57.230 56.100 0.183 0.000 0.949 50 R CB -2.170 28.318 30.300 0.313 0.000 1.452 50 R HN 0.781 nan 8.270 nan 0.000 0.540 51 Q N 0.242 120.102 119.800 0.100 0.000 2.353 51 Q HA 0.581 4.922 4.340 0.002 0.000 0.268 51 Q C -0.264 175.729 176.000 -0.010 0.000 1.045 51 Q CA -0.796 55.038 55.803 0.051 0.000 0.811 51 Q CB 2.206 31.045 28.738 0.169 0.000 1.305 51 Q HN 0.115 nan 8.270 nan 0.000 0.447 52 I N 2.324 122.844 120.570 -0.083 0.000 2.315 52 I HA 0.233 4.404 4.170 0.002 0.000 0.291 52 I C -0.480 175.559 176.117 -0.130 0.000 1.006 52 I CA -0.747 60.491 61.300 -0.103 0.000 1.265 52 I CB 1.336 39.260 38.000 -0.126 0.000 1.387 52 I HN 0.242 nan 8.210 nan 0.000 0.475 53 V N 5.616 125.437 119.914 -0.155 0.000 2.407 53 V HA 0.313 4.434 4.120 0.002 0.000 0.278 53 V C 0.167 176.161 176.094 -0.168 0.000 1.037 53 V CA -0.367 61.804 62.300 -0.214 0.000 0.900 53 V CB 1.411 33.033 31.823 -0.334 0.000 0.983 53 V HN 0.714 nan 8.190 nan 0.000 0.459 54 T N 6.637 121.102 114.554 -0.147 0.000 2.770 54 T HA 0.615 4.966 4.350 0.002 0.000 0.283 54 T C -0.357 174.307 174.700 -0.060 0.000 0.988 54 T CA -0.359 61.670 62.100 -0.118 0.000 0.957 54 T CB 0.934 69.725 68.868 -0.127 0.000 0.930 54 T HN 0.341 nan 8.240 nan 0.000 0.443 55 L N 3.357 124.543 121.223 -0.061 0.000 2.282 55 L HA 0.308 4.649 4.340 0.002 0.000 0.288 55 L C 2.059 178.924 176.870 -0.008 0.000 1.033 55 L CA -0.744 54.094 54.840 -0.003 0.000 0.807 55 L CB 1.426 43.489 42.059 0.006 0.000 1.209 55 L HN 0.854 nan 8.230 nan 0.000 0.423 56 T N -0.106 114.476 114.554 0.047 0.000 2.746 56 T HA -0.240 4.111 4.350 0.002 0.000 0.267 56 T C 0.701 175.410 174.700 0.014 0.000 1.039 56 T CA 0.820 62.926 62.100 0.010 0.000 1.142 56 T CB -0.322 68.571 68.868 0.042 0.000 0.866 56 T HN 0.346 nan 8.240 nan 0.000 0.444 57 Y N 5.515 125.804 120.300 -0.018 0.000 2.605 57 Y HA 0.240 4.791 4.550 0.001 0.000 0.336 57 Y C -1.474 174.385 175.900 -0.068 0.000 1.111 57 Y CA -3.171 54.916 58.100 -0.021 0.000 1.422 57 Y CB 0.789 39.266 38.460 0.029 0.000 1.193 57 Y HN 0.013 nan 8.280 nan 0.000 0.526 58 P HA -0.238 nan 4.420 nan 0.000 0.216 58 P C -0.233 176.623 177.300 -0.739 0.000 1.154 58 P CA 1.721 64.373 63.100 -0.746 0.000 0.865 58 P CB 0.064 31.288 31.700 -0.793 0.000 0.789 59 H N 0.191 118.811 119.070 -0.749 0.000 2.820 59 H HA 0.238 4.795 4.556 0.002 0.000 0.278 59 H C 0.234 175.519 175.328 -0.071 0.000 1.142 59 H CA -0.404 55.482 56.048 -0.270 0.000 1.346 59 H CB 0.073 29.785 29.762 -0.083 0.000 1.438 59 H HN 0.068 nan 8.280 nan 0.000 0.473 60 I N 1.579 122.106 120.570 -0.071 0.000 2.339 60 I HA 0.230 4.401 4.170 0.002 0.000 0.290 60 I C 1.263 177.088 176.117 -0.487 0.000 0.994 60 I CA -0.043 61.093 61.300 -0.273 0.000 1.191 60 I CB 1.266 39.100 38.000 -0.277 0.000 1.343 60 I HN 0.871 nan 8.210 nan 0.000 0.458 61 G N 5.324 113.632 108.800 -0.819 0.000 2.205 61 G HA2 -0.235 3.726 3.960 0.002 0.000 0.180 61 G HA3 -0.235 3.726 3.960 0.002 0.000 0.180 61 G C 0.810 175.677 174.900 -0.056 0.000 1.004 61 G CA -0.272 44.508 45.100 -0.534 0.000 0.670 61 G HN 0.470 nan 8.290 nan 0.000 0.496 62 N N 0.401 119.128 118.700 0.044 0.000 2.184 62 N HA -0.124 4.617 4.740 0.002 0.000 0.190 62 N C 2.234 177.805 175.510 0.102 0.000 1.011 62 N CA 2.183 55.281 53.050 0.080 0.000 0.867 62 N CB -0.184 38.369 38.487 0.109 0.000 0.993 62 N HN 1.195 nan 8.380 nan 0.000 0.433 63 V N -4.215 115.810 119.914 0.184 0.000 3.319 63 V HA 0.562 4.683 4.120 0.002 0.000 0.317 63 V C 1.149 177.285 176.094 0.071 0.000 1.411 63 V CA 0.165 62.519 62.300 0.090 0.000 1.112 63 V CB -0.171 31.664 31.823 0.020 0.000 1.031 63 V HN 0.303 nan 8.190 nan 0.000 0.448 64 G N 1.773 110.658 108.800 0.142 0.000 2.574 64 G HA2 -0.174 3.787 3.960 0.002 0.000 0.286 64 G HA3 -0.174 3.787 3.960 0.002 0.000 0.286 64 G C 0.247 175.172 174.900 0.043 0.000 1.212 64 G CA 1.263 46.414 45.100 0.086 0.000 0.979 64 G HN 1.966 nan 8.290 nan 0.000 0.557 65 T N -2.214 112.299 114.554 -0.068 0.000 2.816 65 T HA 0.703 5.055 4.350 0.002 0.000 0.299 65 T C -0.782 173.837 174.700 -0.134 0.000 1.230 65 T CA 0.275 62.257 62.100 -0.198 0.000 1.007 65 T CB 2.113 70.711 68.868 -0.449 0.000 1.289 65 T HN 2.492 nan 8.240 nan 0.000 0.508 66 N N -1.100 117.508 118.700 -0.154 0.000 2.935 66 N HA 0.323 5.064 4.740 0.002 0.000 0.248 66 N C -0.545 174.938 175.510 -0.046 0.000 1.276 66 N CA -0.736 52.270 53.050 -0.073 0.000 0.906 66 N CB 0.691 39.118 38.487 -0.100 0.000 1.564 66 N HN 0.363 nan 8.380 nan 0.000 0.500 67 D N 0.659 121.077 120.400 0.030 0.000 2.123 67 D HA -0.121 4.520 4.640 0.002 0.000 0.196 67 D C 1.823 178.142 176.300 0.031 0.000 0.992 67 D CA 2.123 56.162 54.000 0.065 0.000 0.833 67 D CB -0.522 40.332 40.800 0.091 0.000 0.954 67 D HN 0.723 nan 8.370 nan 0.000 0.455 68 A N 0.627 123.446 122.820 -0.001 0.000 2.125 68 A HA -0.145 4.176 4.320 0.002 0.000 0.219 68 A C 1.098 178.600 177.584 -0.137 0.000 1.156 68 A CA 1.222 53.238 52.037 -0.035 0.000 0.671 68 A CB -0.112 18.864 19.000 -0.041 0.000 0.794 68 A HN 0.012 nan 8.150 nan 0.000 0.459 69 D N 0.458 120.758 120.400 -0.166 0.000 2.395 69 D HA 0.128 4.769 4.640 0.002 0.000 0.226 69 D C -0.246 175.986 176.300 -0.113 0.000 1.146 69 D CA 0.124 54.002 54.000 -0.203 0.000 0.830 69 D CB 0.095 40.717 40.800 -0.297 0.000 0.958 69 D HN 0.565 nan 8.370 nan 0.000 0.501 70 E N 0.796 120.980 120.200 -0.028 0.000 2.174 70 E HA 0.121 4.472 4.350 0.002 0.000 0.282 70 E C 0.649 177.289 176.600 0.066 0.000 0.992 70 E CA -0.284 56.140 56.400 0.041 0.000 0.803 70 E CB 1.550 31.311 29.700 0.102 0.000 1.090 70 E HN -0.080 nan 8.360 nan 0.000 0.396 71 E N 1.009 121.253 120.200 0.073 0.000 2.474 71 E HA 0.017 4.368 4.350 0.002 0.000 0.194 71 E C 0.214 176.873 176.600 0.099 0.000 1.041 71 E CA 0.258 56.702 56.400 0.074 0.000 0.874 71 E CB 0.460 30.195 29.700 0.058 0.000 0.914 71 E HN 0.500 nan 8.360 nan 0.000 0.498 72 S N -1.959 113.832 115.700 0.151 0.000 2.672 72 S HA 0.234 4.706 4.470 0.002 0.000 0.271 72 S C 0.837 175.564 174.600 0.212 0.000 1.171 72 S CA -0.127 58.193 58.200 0.200 0.000 0.817 72 S CB 1.126 64.491 63.200 0.274 0.000 1.150 72 S HN -0.084 nan 8.310 nan 0.000 0.478 73 S N 0.279 116.109 115.700 0.217 0.000 2.453 73 S HA 0.088 4.559 4.470 0.002 0.000 0.231 73 S C 0.684 175.380 174.600 0.159 0.000 1.005 73 S CA 0.742 59.044 58.200 0.170 0.000 0.949 73 S CB -0.860 62.420 63.200 0.134 0.000 0.774 73 S HN 0.940 nan 8.310 nan 0.000 0.510 74 Q N -0.640 119.236 119.800 0.127 0.000 2.553 74 Q HA 0.652 4.993 4.340 0.002 0.000 0.293 74 Q C -1.584 174.394 176.000 -0.036 0.000 1.038 74 Q CA -1.171 54.660 55.803 0.047 0.000 0.777 74 Q CB 1.589 30.286 28.738 -0.069 0.000 1.487 74 Q HN -0.055 nan 8.270 nan 0.000 0.426 75 V N 2.671 122.541 119.914 -0.073 0.000 2.415 75 V HA 0.014 4.135 4.120 0.002 0.000 0.267 75 V C 0.734 176.796 176.094 -0.053 0.000 1.042 75 V CA 0.146 62.429 62.300 -0.028 0.000 1.000 75 V CB -0.181 31.600 31.823 -0.070 0.000 1.015 75 V HN 0.760 nan 8.190 nan 0.000 0.478 76 H N 3.132 122.267 119.070 0.108 0.000 2.525 76 H HA 0.228 4.785 4.556 0.002 0.000 0.275 76 H C 1.401 176.807 175.328 0.130 0.000 0.984 76 H CA 0.647 56.771 56.048 0.126 0.000 1.264 76 H CB 0.539 30.390 29.762 0.148 0.000 1.432 76 H HN 0.686 nan 8.280 nan 0.000 0.549 77 A N 1.493 124.444 122.820 0.220 0.000 2.511 77 A HA -0.034 4.287 4.320 0.002 0.000 0.242 77 A C 1.479 179.109 177.584 0.078 0.000 1.069 77 A CA -0.109 52.010 52.037 0.138 0.000 0.763 77 A CB 0.533 19.548 19.000 0.026 0.000 1.001 77 A HN 0.256 nan 8.150 nan 0.000 0.498 78 Q N 1.357 121.194 119.800 0.062 0.000 2.224 78 Q HA 0.180 4.521 4.340 0.002 0.000 0.203 78 Q C 0.704 176.700 176.000 -0.006 0.000 0.970 78 Q CA 1.752 57.571 55.803 0.026 0.000 0.865 78 Q CB 0.004 28.744 28.738 0.003 0.000 0.922 78 Q HN 1.123 nan 8.270 nan 0.000 0.445 79 G N -1.147 107.638 108.800 -0.025 0.000 2.601 79 G HA2 0.459 4.420 3.960 0.002 0.000 0.291 79 G HA3 0.459 4.420 3.960 0.002 0.000 0.291 79 G C -2.421 172.443 174.900 -0.060 0.000 1.456 79 G CA -0.615 44.461 45.100 -0.040 0.000 0.804 79 G HN 0.109 nan 8.290 nan 0.000 0.499 80 L N 0.594 121.782 121.223 -0.058 0.000 2.385 80 L HA 0.833 5.174 4.340 0.002 0.000 0.273 80 L C -1.043 175.774 176.870 -0.089 0.000 0.990 80 L CA -0.878 53.917 54.840 -0.075 0.000 0.821 80 L CB 2.146 44.176 42.059 -0.049 0.000 1.279 80 L HN 0.422 nan 8.230 nan 0.000 0.412 81 V N 6.719 126.563 119.914 -0.116 0.000 2.407 81 V HA 0.588 4.709 4.120 0.002 0.000 0.291 81 V C -0.104 175.908 176.094 -0.137 0.000 1.018 81 V CA -0.391 61.827 62.300 -0.136 0.000 0.842 81 V CB 1.357 33.067 31.823 -0.188 0.000 0.996 81 V HN 0.772 nan 8.190 nan 0.000 0.426 82 I N 1.807 122.300 120.570 -0.128 0.000 2.969 82 I HA 0.712 4.883 4.170 0.002 0.000 0.307 82 I C 0.753 176.785 176.117 -0.141 0.000 1.149 82 I CA -0.990 60.228 61.300 -0.138 0.000 1.008 82 I CB 2.446 40.364 38.000 -0.138 0.000 1.232 82 I HN 0.415 nan 8.210 nan 0.000 0.435 83 R N 2.309 122.704 120.500 -0.175 0.000 2.055 83 R HA 0.127 4.469 4.340 0.002 0.000 0.228 83 R C -0.297 175.899 176.300 -0.173 0.000 1.143 83 R CA 1.881 57.870 56.100 -0.186 0.000 0.945 83 R CB -0.247 29.899 30.300 -0.256 0.000 0.841 83 R HN 0.899 nan 8.270 nan 0.000 0.429 84 D N -1.227 119.049 120.400 -0.206 0.000 2.879 84 D HA 0.294 4.935 4.640 0.002 0.000 0.236 84 D C -1.867 174.398 176.300 -0.057 0.000 1.171 84 D CA -0.661 53.264 54.000 -0.126 0.000 0.868 84 D CB 1.343 42.048 40.800 -0.158 0.000 1.598 84 D HN 0.061 nan 8.370 nan 0.000 0.497 85 L N 4.931 126.137 121.223 -0.028 0.000 2.276 85 L HA 0.608 4.949 4.340 0.002 0.000 0.286 85 L C -2.365 174.510 176.870 0.008 0.000 1.024 85 L CA -1.654 53.168 54.840 -0.030 0.000 0.826 85 L CB 0.985 43.019 42.059 -0.043 0.000 1.211 85 L HN 0.266 nan 8.230 nan 0.000 0.422 86 P HA -0.047 nan 4.420 nan 0.000 0.266 86 P C 0.742 178.037 177.300 -0.008 0.000 1.193 86 P CA -0.274 62.828 63.100 0.003 0.000 0.770 86 P CB 0.695 32.376 31.700 -0.031 0.000 0.836 87 L N 2.240 123.457 121.223 -0.010 0.000 2.042 87 L HA -0.064 4.278 4.340 0.002 0.000 0.210 87 L C 1.417 178.286 176.870 -0.002 0.000 1.076 87 L CA 1.778 56.616 54.840 -0.004 0.000 0.749 87 L CB -0.977 41.079 42.059 -0.005 0.000 0.893 87 L HN 0.526 nan 8.230 nan 0.000 0.432 88 I N -5.368 115.199 120.570 -0.006 0.000 3.174 88 I HA 0.729 4.900 4.170 0.002 0.000 0.313 88 I C -0.632 175.488 176.117 0.005 0.000 1.155 88 I CA -1.260 60.042 61.300 0.004 0.000 0.977 88 I CB 1.977 39.981 38.000 0.007 0.000 1.248 88 I HN -0.237 nan 8.210 nan 0.000 0.453 89 A N 1.691 124.521 122.820 0.017 0.000 2.292 89 A HA 0.677 4.998 4.320 0.002 0.000 0.319 89 A C -0.257 177.343 177.584 0.026 0.000 1.206 89 A CA -0.441 51.611 52.037 0.026 0.000 0.835 89 A CB 0.995 20.014 19.000 0.032 0.000 1.164 89 A HN 0.674 nan 8.150 nan 0.000 0.505 90 S N 3.130 118.848 115.700 0.030 0.000 2.399 90 S HA 0.458 4.929 4.470 0.002 0.000 0.215 90 S C -0.929 173.701 174.600 0.049 0.000 1.456 90 S CA -0.655 57.568 58.200 0.039 0.000 1.199 90 S CB -0.495 62.726 63.200 0.034 0.000 1.063 90 S HN 0.784 nan 8.310 nan 0.000 0.476 91 N N 2.821 121.545 118.700 0.040 0.000 2.493 91 N HA 0.133 4.874 4.740 0.002 0.000 0.279 91 N C 0.345 175.839 175.510 -0.027 0.000 1.082 91 N CA -0.522 52.537 53.050 0.015 0.000 0.963 91 N CB 0.923 39.374 38.487 -0.060 0.000 1.627 91 N HN 0.464 nan 8.380 nan 0.000 0.499 92 F N 3.082 123.056 119.950 0.040 0.000 2.449 92 F HA 0.112 4.640 4.527 0.002 0.000 0.299 92 F C 1.330 177.163 175.800 0.054 0.000 1.092 92 F CA 0.727 58.754 58.000 0.045 0.000 1.446 92 F CB 0.056 39.084 39.000 0.047 0.000 1.084 92 F HN 0.327 nan 8.300 nan 0.000 0.567 93 R N 0.354 120.343 120.500 -0.852 0.000 2.312 93 R HA 0.065 4.407 4.340 0.002 0.000 0.205 93 R C 0.177 176.321 176.300 -0.261 0.000 0.904 93 R CA 0.049 55.781 56.100 -0.613 0.000 1.052 93 R CB -0.400 29.486 30.300 -0.689 0.000 1.014 93 R HN 0.271 nan 8.270 nan 0.000 0.503 94 N N 1.209 119.799 118.700 -0.182 0.000 2.468 94 N HA -0.057 4.684 4.740 0.002 0.000 0.265 94 N C 0.791 176.282 175.510 -0.032 0.000 1.199 94 N CA 0.463 53.461 53.050 -0.087 0.000 0.928 94 N CB 1.138 39.600 38.487 -0.043 0.000 1.059 94 N HN 0.030 nan 8.380 nan 0.000 0.467 95 T N 0.102 114.648 114.554 -0.012 0.000 2.985 95 T HA 0.211 4.562 4.350 0.002 0.000 0.254 95 T C 0.165 174.899 174.700 0.056 0.000 1.021 95 T CA -0.272 61.845 62.100 0.028 0.000 0.957 95 T CB -0.094 68.799 68.868 0.041 0.000 1.047 95 T HN 0.618 nan 8.240 nan 0.000 0.511 96 E N 1.861 122.096 120.200 0.059 0.000 2.451 96 E HA 0.170 4.521 4.350 0.002 0.000 0.295 96 E C -1.587 175.067 176.600 0.090 0.000 0.966 96 E CA -0.754 55.705 56.400 0.098 0.000 0.808 96 E CB 1.473 31.280 29.700 0.177 0.000 1.242 96 E HN 0.444 nan 8.360 nan 0.000 0.412 97 D N 3.712 124.162 120.400 0.083 0.000 2.378 97 D HA -0.071 4.570 4.640 0.002 0.000 0.238 97 D C 1.129 177.491 176.300 0.104 0.000 1.180 97 D CA -0.375 53.668 54.000 0.071 0.000 0.895 97 D CB 1.374 42.206 40.800 0.052 0.000 1.192 97 D HN 0.403 nan 8.370 nan 0.000 0.438 98 L N 2.142 123.405 121.223 0.068 0.000 2.046 98 L HA -0.201 4.140 4.340 0.002 0.000 0.208 98 L C 2.590 179.532 176.870 0.121 0.000 1.077 98 L CA 1.919 56.805 54.840 0.076 0.000 0.747 98 L CB -0.998 41.036 42.059 -0.041 0.000 0.896 98 L HN 0.631 nan 8.230 nan 0.000 0.432 99 S N -1.225 114.518 115.700 0.070 0.000 2.353 99 S HA -0.200 4.271 4.470 0.002 0.000 0.222 99 S C 2.062 176.720 174.600 0.096 0.000 1.035 99 S CA 1.687 59.926 58.200 0.066 0.000 1.025 99 S CB -0.401 62.821 63.200 0.036 0.000 0.902 99 S HN 0.690 nan 8.310 nan 0.000 0.440 100 S N -0.076 115.686 115.700 0.104 0.000 2.399 100 S HA -0.117 4.354 4.470 0.002 0.000 0.231 100 S C 1.557 176.243 174.600 0.144 0.000 1.022 100 S CA 1.359 59.620 58.200 0.102 0.000 0.983 100 S CB -0.629 62.624 63.200 0.089 0.000 0.803 100 S HN 0.730 nan 8.310 nan 0.000 0.480 101 Y N 2.243 122.589 120.300 0.078 0.000 2.200 101 Y HA -0.029 4.522 4.550 0.002 0.000 0.290 101 Y C 1.883 177.880 175.900 0.161 0.000 1.137 101 Y CA 1.171 59.351 58.100 0.134 0.000 1.163 101 Y CB -0.329 38.193 38.460 0.103 0.000 0.988 101 Y HN 0.122 nan 8.280 nan 0.000 0.518 102 L N 0.038 121.414 121.223 0.255 0.000 2.056 102 L HA -0.226 4.115 4.340 0.002 0.000 0.207 102 L C 2.435 179.342 176.870 0.060 0.000 1.078 102 L CA 1.590 56.517 54.840 0.145 0.000 0.749 102 L CB -0.564 41.566 42.059 0.118 0.000 0.901 102 L HN 0.109 nan 8.230 nan 0.000 0.433 103 K N 0.036 120.467 120.400 0.051 0.000 2.032 103 K HA -0.240 4.081 4.320 0.002 0.000 0.209 103 K C 2.228 178.813 176.600 -0.025 0.000 1.048 103 K CA 1.604 57.900 56.287 0.015 0.000 0.927 103 K CB -0.266 32.245 32.500 0.019 0.000 0.712 103 K HN 0.211 nan 8.250 nan 0.000 0.441 104 R N 0.775 121.247 120.500 -0.047 0.000 2.096 104 R HA -0.183 4.159 4.340 0.002 0.000 0.240 104 R C 1.578 177.716 176.300 -0.271 0.000 1.139 104 R CA 1.701 57.712 56.100 -0.147 0.000 0.952 104 R CB -0.250 29.951 30.300 -0.164 0.000 0.854 104 R HN 0.386 nan 8.270 nan 0.000 0.436 105 H N 0.472 119.397 119.070 -0.243 0.000 2.533 105 H HA 0.088 4.645 4.556 0.002 0.000 0.271 105 H C -0.030 175.226 175.328 -0.120 0.000 1.000 105 H CA 0.132 56.050 56.048 -0.217 0.000 1.149 105 H CB 0.010 29.584 29.762 -0.312 0.000 1.375 105 H HN 0.356 nan 8.280 nan 0.000 0.582 106 N N 1.126 119.814 118.700 -0.020 0.000 2.714 106 N HA -0.168 4.573 4.740 0.002 0.000 0.253 106 N C -0.700 174.818 175.510 0.013 0.000 1.024 106 N CA 0.458 53.502 53.050 -0.010 0.000 0.726 106 N CB -0.936 37.536 38.487 -0.025 0.000 0.908 106 N HN 0.296 nan 8.380 nan 0.000 0.542 107 I N 0.704 121.291 120.570 0.028 0.000 2.392 107 I HA 0.277 4.448 4.170 0.002 0.000 0.295 107 I C 0.995 177.122 176.117 0.017 0.000 0.985 107 I CA -0.695 60.622 61.300 0.028 0.000 1.221 107 I CB 1.636 39.663 38.000 0.045 0.000 1.366 107 I HN -0.253 nan 8.210 nan 0.000 0.467 108 V N 5.615 125.533 119.914 0.007 0.000 2.461 108 V HA 0.676 4.797 4.120 0.002 0.000 0.275 108 V C 0.404 176.492 176.094 -0.009 0.000 1.047 108 V CA -0.167 62.133 62.300 -0.001 0.000 0.955 108 V CB 1.019 32.839 31.823 -0.005 0.000 0.988 108 V HN 0.947 nan 8.190 nan 0.000 0.471 109 A N 6.015 128.828 122.820 -0.011 0.000 2.566 109 A HA 0.806 5.127 4.320 0.002 0.000 0.297 109 A C -1.249 176.320 177.584 -0.025 0.000 1.059 109 A CA -0.420 51.602 52.037 -0.024 0.000 0.691 109 A CB 1.425 20.414 19.000 -0.018 0.000 1.282 109 A HN 0.800 nan 8.150 nan 0.000 0.401 110 I N 1.089 121.635 120.570 -0.040 0.000 2.740 110 I HA 0.868 5.039 4.170 0.002 0.000 0.303 110 I C 0.005 176.091 176.117 -0.052 0.000 1.044 110 I CA -0.697 60.582 61.300 -0.036 0.000 1.064 110 I CB 2.018 39.997 38.000 -0.035 0.000 1.249 110 I HN 1.045 nan 8.210 nan 0.000 0.433 111 A N 3.380 126.175 122.820 -0.041 0.000 2.437 111 A HA 0.630 4.951 4.320 0.002 0.000 0.288 111 A C -0.555 177.006 177.584 -0.038 0.000 1.201 111 A CA -0.191 51.814 52.037 -0.054 0.000 0.795 111 A CB 0.893 19.863 19.000 -0.050 0.000 1.359 111 A HN 0.824 nan 8.150 nan 0.000 0.435 112 D N -1.582 118.788 120.400 -0.050 0.000 2.981 112 D HA -0.168 4.473 4.640 0.002 0.000 0.223 112 D C -0.079 176.214 176.300 -0.011 0.000 1.151 112 D CA 1.744 55.724 54.000 -0.033 0.000 0.827 112 D CB -2.006 38.786 40.800 -0.012 0.000 1.101 112 D HN 0.815 nan 8.370 nan 0.000 0.426 113 I N -3.468 117.088 120.570 -0.023 0.000 2.982 113 I HA 0.504 4.675 4.170 0.002 0.000 0.312 113 I C 0.382 176.498 176.117 -0.001 0.000 1.041 113 I CA -0.899 60.419 61.300 0.030 0.000 1.053 113 I CB 1.175 39.214 38.000 0.064 0.000 1.248 113 I HN -0.321 nan 8.210 nan 0.000 0.471 114 D N 2.205 122.651 120.400 0.078 0.000 2.508 114 D HA 0.052 4.694 4.640 0.002 0.000 0.224 114 D C 1.299 177.579 176.300 -0.034 0.000 1.171 114 D CA 0.291 54.311 54.000 0.034 0.000 1.006 114 D CB 0.514 41.364 40.800 0.084 0.000 1.073 114 D HN 0.810 nan 8.370 nan 0.000 0.513 115 T N 0.675 115.155 114.554 -0.123 0.000 2.929 115 T HA -0.177 4.175 4.350 0.002 0.000 0.271 115 T C 1.837 176.425 174.700 -0.186 0.000 1.085 115 T CA 0.686 62.671 62.100 -0.192 0.000 1.125 115 T CB 0.130 68.888 68.868 -0.183 0.000 0.874 115 T HN 0.290 nan 8.240 nan 0.000 0.494 116 R N 1.343 121.760 120.500 -0.139 0.000 2.062 116 R HA 0.032 4.374 4.340 0.002 0.000 0.229 116 R C 2.629 178.850 176.300 -0.133 0.000 1.128 116 R CA 1.444 57.454 56.100 -0.150 0.000 0.960 116 R CB -0.249 29.981 30.300 -0.117 0.000 0.855 116 R HN 0.488 nan 8.270 nan 0.000 0.432 117 K N 0.447 120.819 120.400 -0.048 0.000 2.044 117 K HA -0.211 4.110 4.320 0.002 0.000 0.210 117 K C 2.071 178.688 176.600 0.029 0.000 1.049 117 K CA 1.784 58.084 56.287 0.021 0.000 0.927 117 K CB -0.295 32.285 32.500 0.134 0.000 0.713 117 K HN 0.185 nan 8.250 nan 0.000 0.443 118 L N 1.249 122.468 121.223 -0.007 0.000 2.017 118 L HA -0.149 4.192 4.340 0.002 0.000 0.208 118 L C 2.040 178.793 176.870 -0.195 0.000 1.073 118 L CA 2.156 56.910 54.840 -0.143 0.000 0.745 118 L CB -0.913 40.810 42.059 -0.559 0.000 0.894 118 L HN 0.221 nan 8.230 nan 0.000 0.432 119 T N -0.199 114.166 114.554 -0.315 0.000 2.746 119 T HA -0.166 4.185 4.350 0.002 0.000 0.267 119 T C 1.968 176.335 174.700 -0.554 0.000 1.039 119 T CA 1.671 63.406 62.100 -0.609 0.000 1.142 119 T CB -0.215 68.169 68.868 -0.806 0.000 0.866 119 T HN 0.383 nan 8.240 nan 0.000 0.444 120 R N 0.255 120.551 120.500 -0.340 0.000 2.096 120 R HA -0.016 4.325 4.340 0.002 0.000 0.235 120 R C 2.343 178.565 176.300 -0.130 0.000 1.127 120 R CA 0.917 56.881 56.100 -0.228 0.000 0.968 120 R CB -0.580 29.631 30.300 -0.147 0.000 0.861 120 R HN 0.234 nan 8.270 nan 0.000 0.440 121 L N 1.100 122.277 121.223 -0.076 0.000 2.056 121 L HA -0.110 4.232 4.340 0.002 0.000 0.207 121 L C 2.002 178.877 176.870 0.010 0.000 1.078 121 L CA 1.576 56.415 54.840 -0.003 0.000 0.749 121 L CB -0.375 41.722 42.059 0.063 0.000 0.901 121 L HN 0.106 nan 8.230 nan 0.000 0.433 122 L N -0.750 120.466 121.223 -0.012 0.000 2.056 122 L HA -0.165 4.176 4.340 0.002 0.000 0.207 122 L C 2.750 179.662 176.870 0.070 0.000 1.078 122 L CA 1.507 56.390 54.840 0.073 0.000 0.749 122 L CB -0.661 41.505 42.059 0.178 0.000 0.901 122 L HN 0.297 nan 8.230 nan 0.000 0.433 123 R N 0.024 120.459 120.500 -0.109 0.000 2.115 123 R HA -0.151 4.191 4.340 0.002 0.000 0.230 123 R C 1.963 178.338 176.300 0.124 0.000 1.111 123 R CA 1.196 57.172 56.100 -0.207 0.000 0.976 123 R CB 0.049 30.101 30.300 -0.413 0.000 0.870 123 R HN 0.297 nan 8.270 nan 0.000 0.445 124 E N 0.817 121.050 120.200 0.055 0.000 2.060 124 E HA -0.066 4.286 4.350 0.002 0.000 0.189 124 E C 1.532 178.195 176.600 0.104 0.000 0.974 124 E CA 1.206 57.654 56.400 0.080 0.000 0.808 124 E CB 0.156 29.875 29.700 0.031 0.000 0.768 124 E HN 0.272 nan 8.360 nan 0.000 0.453 125 K N -0.572 119.885 120.400 0.095 0.000 2.361 125 K HA 0.215 4.537 4.320 0.002 0.000 0.194 125 K C 0.486 177.157 176.600 0.118 0.000 1.032 125 K CA 0.483 56.825 56.287 0.091 0.000 1.048 125 K CB 1.001 33.541 32.500 0.066 0.000 0.842 125 K HN 0.208 nan 8.250 nan 0.000 0.526 126 G N 0.706 109.611 108.800 0.175 0.000 2.712 126 G HA2 -0.042 3.919 3.960 0.002 0.000 0.683 126 G HA3 -0.042 3.919 3.960 0.002 0.000 0.683 126 G C -0.460 174.537 174.900 0.161 0.000 1.320 126 G CA -0.825 44.398 45.100 0.205 0.000 0.847 126 G HN 0.282 nan 8.290 nan 0.000 0.553 127 A N 0.022 122.932 122.820 0.151 0.000 2.547 127 A HA 0.532 4.854 4.320 0.002 0.000 0.233 127 A C 0.660 178.289 177.584 0.075 0.000 1.067 127 A CA 1.408 53.505 52.037 0.101 0.000 0.763 127 A CB 0.283 19.323 19.000 0.066 0.000 1.007 127 A HN 1.010 nan 8.150 nan 0.000 0.506 128 Q N 0.601 120.435 119.800 0.057 0.000 2.309 128 Q HA 0.211 4.552 4.340 0.002 0.000 0.273 128 Q C -1.261 174.752 176.000 0.021 0.000 1.040 128 Q CA -0.944 54.890 55.803 0.052 0.000 0.834 128 Q CB 1.796 30.566 28.738 0.054 0.000 1.345 128 Q HN 0.879 nan 8.270 nan 0.000 0.414 129 N N 0.446 119.169 118.700 0.039 0.000 2.482 129 N HA 0.515 5.256 4.740 0.002 0.000 0.260 129 N C -0.169 175.304 175.510 -0.061 0.000 1.236 129 N CA 0.272 53.297 53.050 -0.042 0.000 0.938 129 N CB 1.244 39.778 38.487 0.079 0.000 1.128 129 N HN 0.733 nan 8.380 nan 0.000 0.448 130 G N -1.359 107.352 108.800 -0.147 0.000 2.682 130 G HA2 0.515 4.477 3.960 0.002 0.000 0.290 130 G HA3 0.515 4.477 3.960 0.002 0.000 0.290 130 G C -1.643 173.193 174.900 -0.107 0.000 1.425 130 G CA -0.439 44.611 45.100 -0.083 0.000 0.807 130 G HN 0.702 nan 8.290 nan 0.000 0.482 131 C N 0.339 119.607 119.300 -0.054 0.000 2.609 131 C HA 0.831 5.292 4.460 0.002 0.000 0.313 131 C C -0.715 174.256 174.990 -0.032 0.000 1.175 131 C CA -0.726 58.265 59.018 -0.046 0.000 1.434 131 C CB -0.090 27.640 27.740 -0.017 0.000 2.005 131 C HN 0.625 nan 8.230 nan 0.000 0.471 132 I N 5.384 125.933 120.570 -0.036 0.000 2.441 132 I HA 0.534 4.705 4.170 0.002 0.000 0.295 132 I C -0.426 175.682 176.117 -0.014 0.000 0.994 132 I CA -0.455 60.828 61.300 -0.028 0.000 1.144 132 I CB 1.651 39.629 38.000 -0.035 0.000 1.314 132 I HN 0.537 nan 8.210 nan 0.000 0.445 133 I N 5.622 126.188 120.570 -0.007 0.000 2.439 133 I HA 0.450 4.621 4.170 0.002 0.000 0.283 133 I C -0.245 175.876 176.117 0.007 0.000 1.023 133 I CA -0.349 60.952 61.300 0.003 0.000 1.100 133 I CB 1.719 39.724 38.000 0.009 0.000 1.238 133 I HN 0.600 nan 8.210 nan 0.000 0.445 134 A N 5.128 127.952 122.820 0.006 0.000 2.256 134 A HA 0.921 5.242 4.320 0.002 0.000 0.317 134 A C 0.105 177.695 177.584 0.011 0.000 1.318 134 A CA -0.180 51.862 52.037 0.009 0.000 0.894 134 A CB 0.649 19.652 19.000 0.004 0.000 1.165 134 A HN 0.857 nan 8.150 nan 0.000 0.525 135 G N 0.424 109.232 108.800 0.015 0.000 2.494 135 G HA2 0.379 4.340 3.960 0.002 0.000 0.308 135 G HA3 0.379 4.340 3.960 0.002 0.000 0.308 135 G C -0.242 174.667 174.900 0.015 0.000 1.263 135 G CA -0.151 44.957 45.100 0.014 0.000 0.840 135 G HN 0.288 nan 8.290 nan 0.000 0.479 136 D N -0.229 120.179 120.400 0.013 0.000 2.117 136 D HA -0.027 4.615 4.640 0.002 0.000 0.198 136 D C 0.384 176.693 176.300 0.015 0.000 0.982 136 D CA 1.241 55.248 54.000 0.012 0.000 0.828 136 D CB 0.235 41.040 40.800 0.009 0.000 0.967 136 D HN 0.273 nan 8.370 nan 0.000 0.464 137 N N 0.298 119.008 118.700 0.017 0.000 2.722 137 N HA 0.169 4.910 4.740 0.002 0.000 0.242 137 N C -2.725 172.801 175.510 0.026 0.000 1.398 137 N CA -0.772 52.290 53.050 0.020 0.000 0.755 137 N CB 1.914 40.410 38.487 0.014 0.000 1.268 137 N HN -0.126 nan 8.380 nan 0.000 0.522 138 P HA -0.026 nan 4.420 nan 0.000 0.260 138 P C -0.636 176.690 177.300 0.043 0.000 1.172 138 P CA 0.207 63.330 63.100 0.039 0.000 0.760 138 P CB 0.530 32.258 31.700 0.046 0.000 0.773 139 D N 2.407 122.826 120.400 0.032 0.000 2.339 139 D HA 0.312 4.953 4.640 0.002 0.000 0.241 139 D C 1.147 177.466 176.300 0.032 0.000 1.183 139 D CA -0.367 53.651 54.000 0.030 0.000 0.859 139 D CB 0.893 41.706 40.800 0.022 0.000 1.067 139 D HN 0.273 nan 8.370 nan 0.000 0.484 140 A N 4.003 126.848 122.820 0.042 0.000 1.933 140 A HA -0.001 4.320 4.320 0.002 0.000 0.218 140 A C 2.066 179.664 177.584 0.024 0.000 1.175 140 A CA 1.702 53.762 52.037 0.039 0.000 0.628 140 A CB -0.548 18.490 19.000 0.064 0.000 0.814 140 A HN 0.634 nan 8.150 nan 0.000 0.444 141 A N -0.426 122.408 122.820 0.024 0.000 1.855 141 A HA 0.018 4.340 4.320 0.002 0.000 0.215 141 A C 2.082 179.678 177.584 0.020 0.000 1.191 141 A CA 1.640 53.689 52.037 0.020 0.000 0.613 141 A CB -0.672 18.338 19.000 0.018 0.000 0.829 141 A HN 0.635 nan 8.150 nan 0.000 0.442 142 L N 0.073 121.308 121.223 0.021 0.000 2.042 142 L HA -0.124 4.217 4.340 0.002 0.000 0.210 142 L C 2.636 179.520 176.870 0.023 0.000 1.076 142 L CA 2.240 57.093 54.840 0.022 0.000 0.749 142 L CB -1.161 40.911 42.059 0.020 0.000 0.893 142 L HN 0.380 nan 8.230 nan 0.000 0.432 143 A N -0.694 122.137 122.820 0.019 0.000 1.877 143 A HA -0.220 4.102 4.320 0.002 0.000 0.216 143 A C 2.250 179.846 177.584 0.020 0.000 1.186 143 A CA 1.939 53.986 52.037 0.016 0.000 0.620 143 A CB -1.063 17.942 19.000 0.008 0.000 0.822 143 A HN 0.474 nan 8.150 nan 0.000 0.443 144 L N 0.238 121.473 121.223 0.020 0.000 2.083 144 L HA -0.158 4.183 4.340 0.002 0.000 0.209 144 L C 2.254 179.144 176.870 0.032 0.000 1.083 144 L CA 2.695 57.549 54.840 0.024 0.000 0.752 144 L CB -0.739 41.332 42.059 0.019 0.000 0.899 144 L HN 0.644 nan 8.230 nan 0.000 0.433 145 E N -0.363 119.855 120.200 0.031 0.000 2.017 145 E HA -0.272 4.079 4.350 0.002 0.000 0.193 145 E C 2.149 178.778 176.600 0.048 0.000 0.997 145 E CA 1.524 57.945 56.400 0.036 0.000 0.804 145 E CB -0.118 29.600 29.700 0.030 0.000 0.757 145 E HN 0.504 nan 8.360 nan 0.000 0.448 146 K N 0.073 120.501 120.400 0.047 0.000 2.074 146 K HA -0.195 4.126 4.320 0.002 0.000 0.209 146 K C 2.182 178.832 176.600 0.083 0.000 1.048 146 K CA 1.192 57.515 56.287 0.061 0.000 0.926 146 K CB -0.223 32.305 32.500 0.047 0.000 0.713 146 K HN 0.193 nan 8.250 nan 0.000 0.444 147 A N 1.556 124.412 122.820 0.059 0.000 1.902 147 A HA -0.160 4.161 4.320 0.002 0.000 0.217 147 A C 2.067 179.715 177.584 0.106 0.000 1.181 147 A CA 1.270 53.343 52.037 0.060 0.000 0.623 147 A CB -0.332 18.687 19.000 0.032 0.000 0.818 147 A HN 0.221 nan 8.150 nan 0.000 0.443 148 R N -0.699 119.853 120.500 0.087 0.000 2.115 148 R HA 0.038 4.379 4.340 0.002 0.000 0.226 148 R C 2.292 178.654 176.300 0.103 0.000 1.100 148 R CA 0.947 57.100 56.100 0.088 0.000 0.980 148 R CB -0.339 29.996 30.300 0.059 0.000 0.875 148 R HN 0.492 nan 8.270 nan 0.000 0.445 149 A N 1.032 123.915 122.820 0.105 0.000 2.119 149 A HA -0.082 4.239 4.320 0.002 0.000 0.217 149 A C 0.733 178.394 177.584 0.129 0.000 1.153 149 A CA 0.028 52.121 52.037 0.094 0.000 0.692 149 A CB -0.430 18.616 19.000 0.078 0.000 0.799 149 A HN 0.292 nan 8.150 nan 0.000 0.458 150 F N 1.179 121.144 119.950 0.026 0.000 2.608 150 F HA 0.157 4.685 4.527 0.002 0.000 0.380 150 F C -1.029 174.790 175.800 0.031 0.000 1.083 150 F CA -1.421 56.597 58.000 0.030 0.000 1.266 150 F CB 0.869 39.888 39.000 0.033 0.000 1.076 150 F HN 0.047 nan 8.300 nan 0.000 0.574 151 P HA 0.103 nan 4.420 nan 0.000 0.217 151 P C -0.102 176.932 177.300 -0.442 0.000 1.150 151 P CA 1.425 64.244 63.100 -0.467 0.000 0.832 151 P CB -0.138 31.306 31.700 -0.427 0.000 0.787 152 G N -0.863 107.450 108.800 -0.812 0.000 3.225 152 G HA2 -0.101 3.860 3.960 0.002 0.000 0.686 152 G HA3 -0.101 3.860 3.960 0.002 0.000 0.686 152 G C -0.062 174.811 174.900 -0.045 0.000 1.105 152 G CA -0.728 44.286 45.100 -0.143 0.000 0.831 152 G HN 0.020 nan 8.290 nan 0.000 0.578 153 L N 1.725 123.069 121.223 0.202 0.000 2.191 153 L HA 0.037 4.378 4.340 0.002 0.000 0.212 153 L C 1.877 178.909 176.870 0.270 0.000 1.103 153 L CA 1.060 56.047 54.840 0.246 0.000 0.769 153 L CB -0.912 41.352 42.059 0.342 0.000 0.908 153 L HN 0.755 nan 8.230 nan 0.000 0.438 154 N N 0.083 118.924 118.700 0.234 0.000 2.411 154 N HA 0.135 4.876 4.740 0.002 0.000 0.265 154 N C 1.162 176.745 175.510 0.122 0.000 1.266 154 N CA 0.675 53.883 53.050 0.264 0.000 0.889 154 N CB 0.206 38.796 38.487 0.171 0.000 1.069 154 N HN 0.371 nan 8.380 nan 0.000 0.476 155 G N 3.275 112.118 108.800 0.071 0.000 2.162 155 G HA2 -0.308 3.653 3.960 0.002 0.000 0.260 155 G HA3 -0.308 3.653 3.960 0.002 0.000 0.260 155 G C 0.131 175.008 174.900 -0.039 0.000 0.976 155 G CA 0.147 45.235 45.100 -0.021 0.000 0.655 155 G HN 0.604 nan 8.290 nan 0.000 0.533 156 M N 1.750 121.340 119.600 -0.016 0.000 2.084 156 M HA 0.401 4.882 4.480 0.002 0.000 0.351 156 M C -0.487 175.791 176.300 -0.036 0.000 1.240 156 M CA -0.689 54.601 55.300 -0.017 0.000 1.083 156 M CB 0.683 33.290 32.600 0.012 0.000 1.593 156 M HN 0.096 nan 8.290 nan 0.000 0.463 157 D N 5.289 125.673 120.400 -0.028 0.000 2.336 157 D HA 0.144 4.785 4.640 0.002 0.000 0.249 157 D C 0.227 176.545 176.300 0.028 0.000 1.213 157 D CA 0.135 54.125 54.000 -0.016 0.000 0.870 157 D CB 0.707 41.525 40.800 0.030 0.000 1.076 157 D HN 0.767 nan 8.370 nan 0.000 0.483 158 L N 3.162 124.403 121.223 0.031 0.000 2.556 158 L HA 0.153 4.494 4.340 0.002 0.000 0.226 158 L C 2.275 179.201 176.870 0.092 0.000 1.089 158 L CA 0.174 55.057 54.840 0.073 0.000 0.864 158 L CB 0.010 42.123 42.059 0.091 0.000 1.067 158 L HN 0.442 nan 8.230 nan 0.000 0.477 159 A N 1.661 124.530 122.820 0.082 0.000 1.917 159 A HA -0.253 4.068 4.320 0.002 0.000 0.219 159 A C 2.228 179.933 177.584 0.203 0.000 1.182 159 A CA 2.174 54.300 52.037 0.149 0.000 0.633 159 A CB -0.421 18.636 19.000 0.096 0.000 0.819 159 A HN 0.510 nan 8.150 nan 0.000 0.448 160 K N -0.694 119.811 120.400 0.174 0.000 2.439 160 K HA -0.055 4.266 4.320 0.002 0.000 0.197 160 K C 0.705 177.353 176.600 0.081 0.000 1.041 160 K CA 1.315 57.663 56.287 0.103 0.000 0.970 160 K CB -0.022 32.485 32.500 0.012 0.000 0.773 160 K HN 0.453 nan 8.250 nan 0.000 0.479 161 E N 1.176 121.435 120.200 0.098 0.000 2.447 161 E HA -0.021 4.330 4.350 0.002 0.000 0.195 161 E C 1.686 178.360 176.600 0.124 0.000 1.028 161 E CA 0.811 57.269 56.400 0.096 0.000 0.876 161 E CB 0.959 30.717 29.700 0.096 0.000 0.885 161 E HN 0.396 nan 8.360 nan 0.000 0.500 162 V N -2.556 117.442 119.914 0.141 0.000 3.502 162 V HA 0.205 4.326 4.120 0.002 0.000 0.288 162 V C 1.023 177.208 176.094 0.152 0.000 1.461 162 V CA -0.216 62.183 62.300 0.164 0.000 1.029 162 V CB 0.529 32.445 31.823 0.156 0.000 0.843 162 V HN -0.064 nan 8.190 nan 0.000 0.438 163 T N 1.476 116.119 114.554 0.148 0.000 2.813 163 T HA 0.266 4.618 4.350 0.002 0.000 0.297 163 T C 0.455 175.233 174.700 0.129 0.000 1.036 163 T CA 0.873 63.061 62.100 0.147 0.000 1.044 163 T CB 1.058 70.031 68.868 0.174 0.000 0.993 163 T HN 0.622 nan 8.240 nan 0.000 0.535 164 T N 1.838 116.479 114.554 0.145 0.000 2.932 164 T HA 0.410 4.761 4.350 0.002 0.000 0.312 164 T C 1.289 176.055 174.700 0.110 0.000 1.071 164 T CA 0.042 62.231 62.100 0.147 0.000 1.128 164 T CB 0.108 69.144 68.868 0.279 0.000 0.984 164 T HN 0.743 nan 8.240 nan 0.000 0.549 165 A N 4.349 127.218 122.820 0.082 0.000 1.825 165 A HA 0.128 4.449 4.320 0.002 0.000 0.214 165 A C 0.917 178.545 177.584 0.074 0.000 1.206 165 A CA 1.050 53.124 52.037 0.063 0.000 0.609 165 A CB -0.541 18.484 19.000 0.043 0.000 0.851 165 A HN 0.910 nan 8.150 nan 0.000 0.445 166 E N -0.949 119.304 120.200 0.089 0.000 2.302 166 E HA 0.633 4.984 4.350 0.002 0.000 0.255 166 E C -0.089 176.618 176.600 0.178 0.000 1.099 166 E CA -0.461 56.000 56.400 0.103 0.000 0.929 166 E CB 0.801 30.552 29.700 0.086 0.000 1.203 166 E HN 0.470 nan 8.360 nan 0.000 0.459 167 A N 0.253 123.164 122.820 0.152 0.000 2.246 167 A HA 0.638 4.959 4.320 0.002 0.000 0.291 167 A C -1.053 176.723 177.584 0.320 0.000 1.103 167 A CA -0.185 51.949 52.037 0.162 0.000 0.844 167 A CB 0.077 19.092 19.000 0.025 0.000 1.136 167 A HN 0.663 nan 8.150 nan 0.000 0.500 168 Y N -2.996 117.336 120.300 0.053 0.000 2.741 168 Y HA 0.671 5.222 4.550 0.002 0.000 0.339 168 Y C -0.515 175.451 175.900 0.110 0.000 1.226 168 Y CA -0.839 57.308 58.100 0.077 0.000 1.072 168 Y CB 0.426 38.940 38.460 0.090 0.000 1.331 168 Y HN 0.584 nan 8.280 nan 0.000 0.453 169 S N 1.531 117.347 115.700 0.194 0.000 2.525 169 S HA 0.509 4.980 4.470 0.002 0.000 0.290 169 S C -1.769 173.001 174.600 0.284 0.000 1.152 169 S CA -0.480 57.804 58.200 0.139 0.000 1.072 169 S CB 0.597 63.858 63.200 0.101 0.000 1.027 169 S HN 0.710 nan 8.310 nan 0.000 0.500 170 W N 4.308 125.630 121.300 0.038 0.000 2.587 170 W HA 0.340 5.001 4.660 0.002 0.000 0.324 170 W C -0.279 176.263 176.519 0.038 0.000 1.008 170 W CA -0.659 56.729 57.345 0.071 0.000 1.265 170 W CB 1.410 30.904 29.460 0.057 0.000 1.328 170 W HN 0.781 nan 8.180 nan 0.000 0.432 171 T N 0.727 115.195 114.554 -0.144 0.000 3.288 171 T HA 0.142 4.494 4.350 0.002 0.000 0.293 171 T C -0.092 174.526 174.700 -0.137 0.000 1.008 171 T CA -0.146 61.924 62.100 -0.049 0.000 0.929 171 T CB 0.418 69.261 68.868 -0.041 0.000 1.152 171 T HN 0.485 nan 8.240 nan 0.000 0.517 172 Q N 0.810 120.382 119.800 -0.381 0.000 2.257 172 Q HA 0.617 4.958 4.340 0.002 0.000 0.255 172 Q C 0.289 176.393 176.000 0.174 0.000 0.920 172 Q CA -0.650 55.023 55.803 -0.217 0.000 0.927 172 Q CB 1.193 29.639 28.738 -0.486 0.000 1.229 172 Q HN 0.516 nan 8.270 nan 0.000 0.433 173 G N 1.849 110.707 108.800 0.096 0.000 2.532 173 G HA2 0.311 4.272 3.960 0.002 0.000 0.291 173 G HA3 0.311 4.272 3.960 0.002 0.000 0.291 173 G C -0.613 174.370 174.900 0.139 0.000 1.349 173 G CA -0.543 44.625 45.100 0.113 0.000 1.038 173 G HN 0.625 nan 8.290 nan 0.000 0.518 174 S N -1.195 114.567 115.700 0.104 0.000 2.632 174 S HA 0.270 4.741 4.470 0.002 0.000 0.267 174 S C -0.510 174.198 174.600 0.181 0.000 1.276 174 S CA -0.437 57.848 58.200 0.143 0.000 0.998 174 S CB 0.836 64.092 63.200 0.093 0.000 0.953 174 S HN 0.490 nan 8.310 nan 0.000 0.547 175 W N 2.306 123.625 121.300 0.031 0.000 2.150 175 W HA 0.420 5.081 4.660 0.002 0.000 0.341 175 W C 0.124 176.663 176.519 0.033 0.000 1.276 175 W CA -0.084 57.282 57.345 0.034 0.000 1.238 175 W CB 0.412 29.896 29.460 0.039 0.000 1.128 175 W HN 0.637 nan 8.180 nan 0.000 0.581 176 T N 3.402 117.489 114.554 -0.779 0.000 2.903 176 T HA 0.240 4.591 4.350 0.002 0.000 0.299 176 T C 0.023 173.705 174.700 -1.698 0.000 1.093 176 T CA -0.849 60.715 62.100 -0.894 0.000 1.002 176 T CB 1.531 70.155 68.868 -0.406 0.000 1.127 176 T HN 0.616 nan 8.240 nan 0.000 0.488 177 L N 1.930 122.403 121.223 -1.251 0.000 2.046 177 L HA 0.040 4.381 4.340 0.002 0.000 0.208 177 L C 2.429 179.046 176.870 -0.422 0.000 1.077 177 L CA 2.278 56.632 54.840 -0.810 0.000 0.747 177 L CB -1.311 40.623 42.059 -0.208 0.000 0.896 177 L HN 0.965 nan 8.230 nan 0.000 0.432 178 T N -1.110 113.247 114.554 -0.329 0.000 2.812 178 T HA 0.006 4.357 4.350 0.002 0.000 0.264 178 T C 1.482 176.073 174.700 -0.183 0.000 1.042 178 T CA 1.168 63.154 62.100 -0.189 0.000 1.140 178 T CB -0.543 68.239 68.868 -0.144 0.000 0.870 178 T HN 0.535 nan 8.240 nan 0.000 0.445 179 G N -0.199 108.450 108.800 -0.251 0.000 2.921 179 G HA2 0.472 4.433 3.960 0.002 0.000 0.213 179 G HA3 0.472 4.433 3.960 0.002 0.000 0.213 179 G C 0.854 175.627 174.900 -0.212 0.000 1.143 179 G CA 0.373 45.361 45.100 -0.188 0.000 0.764 179 G HN 0.801 nan 8.290 nan 0.000 0.542 180 G N 0.081 108.627 108.800 -0.423 0.000 2.569 180 G HA2 -0.252 3.709 3.960 0.002 0.000 0.259 180 G HA3 -0.252 3.709 3.960 0.002 0.000 0.259 180 G C -0.124 174.698 174.900 -0.130 0.000 1.263 180 G CA -0.235 44.675 45.100 -0.318 0.000 0.928 180 G HN 0.593 nan 8.290 nan 0.000 0.572 181 L N 3.210 124.525 121.223 0.152 0.000 2.325 181 L HA 0.325 4.666 4.340 0.002 0.000 0.284 181 L C -1.022 175.883 176.870 0.058 0.000 1.089 181 L CA -1.437 53.502 54.840 0.165 0.000 0.836 181 L CB 0.799 42.976 42.059 0.196 0.000 1.184 181 L HN 0.514 nan 8.230 nan 0.000 0.444 182 P HA 0.006 nan 4.420 nan 0.000 0.268 182 P C -0.259 177.027 177.300 -0.023 0.000 1.208 182 P CA -0.224 62.871 63.100 -0.008 0.000 0.777 182 P CB 0.732 32.428 31.700 -0.008 0.000 0.875 183 E N 0.028 120.207 120.200 -0.036 0.000 2.422 183 E HA 0.258 4.610 4.350 0.002 0.000 0.260 183 E C 0.053 176.607 176.600 -0.076 0.000 1.108 183 E CA -0.313 56.055 56.400 -0.053 0.000 0.943 183 E CB 0.577 30.250 29.700 -0.045 0.000 0.961 183 E HN 0.527 nan 8.360 nan 0.000 0.443 184 A N 3.603 126.356 122.820 -0.111 0.000 2.409 184 A HA 0.093 4.414 4.320 0.002 0.000 0.267 184 A C -0.076 177.450 177.584 -0.097 0.000 1.127 184 A CA -0.209 51.741 52.037 -0.144 0.000 0.795 184 A CB 0.209 19.070 19.000 -0.232 0.000 1.061 184 A HN 0.459 nan 8.150 nan 0.000 0.502 185 K N 2.333 122.684 120.400 -0.081 0.000 2.484 185 K HA 0.010 4.331 4.320 0.002 0.000 0.280 185 K C -0.139 176.429 176.600 -0.054 0.000 1.013 185 K CA 0.331 56.583 56.287 -0.057 0.000 1.029 185 K CB 0.388 32.862 32.500 -0.044 0.000 0.902 185 K HN 0.576 nan 8.250 nan 0.000 0.481 186 K N 2.220 122.591 120.400 -0.048 0.000 2.489 186 K HA -0.107 4.214 4.320 0.002 0.000 0.278 186 K C 1.120 177.695 176.600 -0.043 0.000 1.000 186 K CA 0.336 56.596 56.287 -0.044 0.000 1.012 186 K CB 0.369 32.845 32.500 -0.040 0.000 0.903 186 K HN 0.490 nan 8.250 nan 0.000 0.485 187 E N 1.867 122.043 120.200 -0.040 0.000 2.118 187 E HA -0.245 4.106 4.350 0.002 0.000 0.195 187 E C 1.007 177.579 176.600 -0.048 0.000 0.992 187 E CA 1.743 58.119 56.400 -0.040 0.000 0.804 187 E CB 0.165 29.841 29.700 -0.041 0.000 0.741 187 E HN 0.708 nan 8.360 nan 0.000 0.458 188 D N -0.317 120.054 120.400 -0.048 0.000 2.312 188 D HA -0.162 4.479 4.640 0.002 0.000 0.211 188 D C 1.311 177.576 176.300 -0.059 0.000 0.964 188 D CA 0.611 54.581 54.000 -0.051 0.000 0.877 188 D CB -0.131 40.644 40.800 -0.042 0.000 0.924 188 D HN 0.267 nan 8.370 nan 0.000 0.515 189 E N -0.090 120.074 120.200 -0.059 0.000 2.285 189 E HA 0.104 4.456 4.350 0.002 0.000 0.194 189 E C 0.448 176.992 176.600 -0.092 0.000 0.997 189 E CA 0.048 56.407 56.400 -0.068 0.000 0.845 189 E CB 0.339 30.004 29.700 -0.057 0.000 0.782 189 E HN 0.304 nan 8.360 nan 0.000 0.491 190 L N 2.019 123.186 121.223 -0.093 0.000 2.260 190 L HA 0.148 4.489 4.340 0.002 0.000 0.289 190 L C -1.573 175.179 176.870 -0.196 0.000 1.057 190 L CA -1.775 52.987 54.840 -0.129 0.000 0.811 190 L CB 0.880 42.900 42.059 -0.064 0.000 1.184 190 L HN -0.057 nan 8.230 nan 0.000 0.429 191 P HA -0.193 nan 4.420 nan 0.000 0.211 191 P C 0.026 177.061 177.300 -0.443 0.000 1.181 191 P CA 1.410 64.169 63.100 -0.568 0.000 0.929 191 P CB 0.029 31.083 31.700 -1.076 0.000 0.789 192 F N -2.397 117.561 119.950 0.013 0.000 2.403 192 F HA 0.395 4.923 4.527 0.002 0.000 0.326 192 F C 1.187 177.036 175.800 0.083 0.000 1.081 192 F CA -0.918 57.100 58.000 0.030 0.000 1.041 192 F CB 0.298 39.283 39.000 -0.025 0.000 1.234 192 F HN -0.031 nan 8.300 nan 0.000 0.503 193 H N 1.252 120.438 119.070 0.193 0.000 2.551 193 H HA 0.645 5.202 4.556 0.002 0.000 0.321 193 H C -1.666 173.708 175.328 0.076 0.000 1.028 193 H CA -0.633 55.474 56.048 0.098 0.000 1.215 193 H CB 1.457 31.261 29.762 0.070 0.000 1.414 193 H HN 0.476 nan 8.280 nan 0.000 0.480 194 V N 5.999 125.805 119.914 -0.179 0.000 2.735 194 V HA 0.201 4.322 4.120 0.002 0.000 0.310 194 V C -0.346 175.532 176.094 -0.361 0.000 1.061 194 V CA -0.828 61.327 62.300 -0.240 0.000 0.913 194 V CB 2.073 33.861 31.823 -0.059 0.000 1.005 194 V HN 0.511 nan 8.190 nan 0.000 0.428 195 V N 3.687 123.412 119.914 -0.314 0.000 2.394 195 V HA 0.805 4.926 4.120 0.002 0.000 0.282 195 V C 0.279 176.310 176.094 -0.104 0.000 1.031 195 V CA -0.242 61.898 62.300 -0.267 0.000 0.881 195 V CB 1.499 33.143 31.823 -0.299 0.000 0.982 195 V HN 1.014 nan 8.190 nan 0.000 0.451 196 A N 4.724 127.476 122.820 -0.114 0.000 2.343 196 A HA 0.723 5.044 4.320 0.002 0.000 0.308 196 A C -1.214 176.251 177.584 -0.199 0.000 1.092 196 A CA -0.504 51.532 52.037 -0.002 0.000 0.751 196 A CB 0.666 19.768 19.000 0.171 0.000 1.203 196 A HN 0.713 nan 8.150 nan 0.000 0.452 197 Y N 1.794 121.882 120.300 -0.353 0.000 2.531 197 Y HA 0.153 4.705 4.550 0.002 0.000 0.347 197 Y C 0.644 175.995 175.900 -0.915 0.000 1.024 197 Y CA 0.470 58.164 58.100 -0.677 0.000 1.306 197 Y CB 0.752 38.636 38.460 -0.961 0.000 1.149 197 Y HN 0.719 nan 8.280 nan 0.000 0.527 198 D N 4.057 124.204 120.400 -0.421 0.000 2.383 198 D HA 0.025 4.667 4.640 0.002 0.000 0.245 198 D C -0.458 175.759 176.300 -0.138 0.000 1.263 198 D CA 0.094 53.959 54.000 -0.225 0.000 0.936 198 D CB -0.137 40.652 40.800 -0.018 0.000 1.053 198 D HN 0.293 nan 8.370 nan 0.000 0.507 199 F N 1.402 121.398 119.950 0.077 0.000 2.639 199 F HA 0.363 4.892 4.527 0.002 0.000 0.300 199 F C 1.716 177.529 175.800 0.022 0.000 1.109 199 F CA -0.418 57.613 58.000 0.052 0.000 1.335 199 F CB 0.220 39.209 39.000 -0.018 0.000 1.014 199 F HN 0.523 nan 8.300 nan 0.000 0.537 200 G N 0.505 109.386 108.800 0.135 0.000 2.468 200 G HA2 0.146 4.107 3.960 0.002 0.000 0.143 200 G HA3 0.146 4.107 3.960 0.002 0.000 0.143 200 G C 0.008 174.915 174.900 0.011 0.000 1.065 200 G CA -0.572 44.554 45.100 0.044 0.000 0.776 200 G HN 0.534 nan 8.290 nan 0.000 0.486 201 A N 0.369 123.202 122.820 0.021 0.000 2.520 201 A HA 0.580 4.901 4.320 0.002 0.000 0.245 201 A C 0.762 178.336 177.584 -0.017 0.000 1.072 201 A CA 0.474 52.518 52.037 0.012 0.000 0.761 201 A CB 0.355 19.351 19.000 -0.006 0.000 1.004 201 A HN 0.493 nan 8.150 nan 0.000 0.499 202 K N 1.731 122.130 120.400 -0.002 0.000 2.276 202 K HA 0.183 4.504 4.320 0.002 0.000 0.283 202 K C 0.999 177.545 176.600 -0.090 0.000 1.044 202 K CA -0.386 55.896 56.287 -0.008 0.000 0.944 202 K CB 0.987 33.517 32.500 0.051 0.000 1.012 202 K HN 0.738 nan 8.250 nan 0.000 0.472 203 R N 1.592 122.031 120.500 -0.102 0.000 2.103 203 R HA -0.238 4.103 4.340 0.002 0.000 0.242 203 R C 1.667 177.856 176.300 -0.185 0.000 1.142 203 R CA 1.753 57.712 56.100 -0.236 0.000 0.960 203 R CB -0.402 29.886 30.300 -0.020 0.000 0.858 203 R HN 0.578 nan 8.270 nan 0.000 0.439 204 N N 0.867 119.537 118.700 -0.049 0.000 2.192 204 N HA -0.141 4.600 4.740 0.002 0.000 0.188 204 N C 1.608 177.075 175.510 -0.073 0.000 1.013 204 N CA 1.133 54.169 53.050 -0.024 0.000 0.863 204 N CB -0.073 38.422 38.487 0.013 0.000 0.990 204 N HN 0.195 nan 8.380 nan 0.000 0.430 205 I N 0.078 120.609 120.570 -0.065 0.000 2.142 205 I HA -0.302 3.869 4.170 0.002 0.000 0.240 205 I C 1.891 177.865 176.117 -0.239 0.000 1.078 205 I CA 0.952 62.216 61.300 -0.059 0.000 1.343 205 I CB -0.371 37.609 38.000 -0.033 0.000 1.046 205 I HN 0.200 nan 8.210 nan 0.000 0.405 206 L N 0.149 121.154 121.223 -0.364 0.000 2.012 206 L HA -0.244 4.097 4.340 0.002 0.000 0.210 206 L C 2.772 179.504 176.870 -0.230 0.000 1.073 206 L CA 1.629 56.168 54.840 -0.501 0.000 0.748 206 L CB -0.816 40.505 42.059 -1.230 0.000 0.891 206 L HN 0.195 nan 8.230 nan 0.000 0.431 207 R N -0.277 120.168 120.500 -0.092 0.000 2.091 207 R HA -0.134 4.207 4.340 0.002 0.000 0.238 207 R C 2.320 178.597 176.300 -0.038 0.000 1.136 207 R CA 1.492 57.672 56.100 0.132 0.000 0.959 207 R CB -0.293 30.130 30.300 0.205 0.000 0.856 207 R HN 0.333 nan 8.270 nan 0.000 0.437 208 M N 0.147 119.619 119.600 -0.214 0.000 2.374 208 M HA -0.109 4.372 4.480 0.002 0.000 0.264 208 M C 1.825 177.866 176.300 -0.431 0.000 1.067 208 M CA 1.204 56.252 55.300 -0.420 0.000 1.103 208 M CB 0.006 32.135 32.600 -0.786 0.000 1.402 208 M HN 0.161 nan 8.290 nan 0.000 0.444 209 L N -1.090 119.963 121.223 -0.284 0.000 2.068 209 L HA -0.117 4.224 4.340 0.002 0.000 0.204 209 L C 2.377 179.227 176.870 -0.033 0.000 1.076 209 L CA 0.637 55.398 54.840 -0.131 0.000 0.753 209 L CB -0.535 41.481 42.059 -0.072 0.000 0.910 209 L HN 0.045 nan 8.230 nan 0.000 0.439 210 V N -0.173 119.751 119.914 0.018 0.000 2.332 210 V HA -0.330 3.791 4.120 0.002 0.000 0.248 210 V C 2.067 178.167 176.094 0.011 0.000 1.055 210 V CA 1.927 64.262 62.300 0.058 0.000 1.038 210 V CB -0.621 31.286 31.823 0.139 0.000 0.651 210 V HN 0.441 nan 8.190 nan 0.000 0.450 211 D N 0.040 120.430 120.400 -0.017 0.000 2.190 211 D HA -0.172 4.469 4.640 0.002 0.000 0.200 211 D C 2.239 178.521 176.300 -0.030 0.000 0.992 211 D CA 1.248 55.227 54.000 -0.035 0.000 0.854 211 D CB -0.236 40.520 40.800 -0.075 0.000 0.936 211 D HN 0.433 nan 8.370 nan 0.000 0.462 212 R N -1.045 119.440 120.500 -0.024 0.000 2.334 212 R HA 0.278 4.619 4.340 0.002 0.000 0.220 212 R C 1.136 177.489 176.300 0.089 0.000 0.917 212 R CA 0.499 56.619 56.100 0.035 0.000 1.073 212 R CB 0.616 30.946 30.300 0.050 0.000 1.056 212 R HN 0.128 nan 8.270 nan 0.000 0.506 213 G N 0.189 108.993 108.800 0.007 0.000 2.144 213 G HA2 -0.236 3.725 3.960 0.002 0.000 0.218 213 G HA3 -0.236 3.725 3.960 0.002 0.000 0.218 213 G C -0.018 174.821 174.900 -0.102 0.000 0.988 213 G CA -0.401 44.619 45.100 -0.134 0.000 0.659 213 G HN 0.316 nan 8.290 nan 0.000 0.522 214 C N 0.548 119.892 119.300 0.073 0.000 2.329 214 C HA 0.800 5.261 4.460 0.002 0.000 0.329 214 C C 0.777 175.825 174.990 0.096 0.000 1.275 214 C CA -1.070 58.025 59.018 0.127 0.000 1.726 214 C CB 1.042 28.857 27.740 0.124 0.000 2.291 214 C HN 0.630 nan 8.230 nan 0.000 0.514 215 R N 2.213 122.788 120.500 0.126 0.000 2.404 215 R HA 0.760 5.101 4.340 0.002 0.000 0.291 215 R C -1.263 175.169 176.300 0.220 0.000 1.025 215 R CA -0.286 55.905 56.100 0.150 0.000 0.991 215 R CB 0.463 30.846 30.300 0.138 0.000 1.053 215 R HN 0.794 nan 8.270 nan 0.000 0.479 216 L N 1.973 123.318 121.223 0.203 0.000 2.370 216 L HA 0.509 4.850 4.340 0.002 0.000 0.266 216 L C -0.569 176.376 176.870 0.125 0.000 1.002 216 L CA -1.005 53.925 54.840 0.150 0.000 0.818 216 L CB 2.460 44.560 42.059 0.069 0.000 1.325 216 L HN 0.574 nan 8.230 nan 0.000 0.418 217 T N 3.150 117.733 114.554 0.049 0.000 2.809 217 T HA 0.513 4.865 4.350 0.002 0.000 0.296 217 T C -0.255 174.313 174.700 -0.219 0.000 1.015 217 T CA -0.348 61.740 62.100 -0.019 0.000 0.954 217 T CB 0.698 69.642 68.868 0.127 0.000 0.950 217 T HN 0.152 nan 8.240 nan 0.000 0.450 218 I N 5.063 125.357 120.570 -0.460 0.000 2.325 218 I HA 0.362 4.534 4.170 0.002 0.000 0.291 218 I C 0.556 176.427 176.117 -0.410 0.000 1.019 218 I CA -1.165 59.782 61.300 -0.588 0.000 1.302 218 I CB 0.372 37.643 38.000 -1.215 0.000 1.401 218 I HN 0.373 nan 8.210 nan 0.000 0.485 219 V N 5.896 125.614 119.914 -0.327 0.000 2.815 219 V HA 0.750 4.871 4.120 0.002 0.000 0.314 219 V C -2.657 173.324 176.094 -0.188 0.000 1.064 219 V CA -2.440 59.696 62.300 -0.273 0.000 0.952 219 V CB 1.764 33.328 31.823 -0.433 0.000 1.020 219 V HN 0.465 nan 8.190 nan 0.000 0.439 220 P HA 0.242 nan 4.420 nan 0.000 0.269 220 P C 0.781 178.151 177.300 0.118 0.000 1.215 220 P CA 0.534 63.657 63.100 0.039 0.000 0.780 220 P CB 0.910 32.645 31.700 0.057 0.000 0.898 221 A N 2.989 125.962 122.820 0.256 0.000 1.903 221 A HA -0.270 4.051 4.320 0.002 0.000 0.219 221 A C 1.607 179.621 177.584 0.718 0.000 1.191 221 A CA 1.908 54.313 52.037 0.613 0.000 0.638 221 A CB -1.401 17.989 19.000 0.650 0.000 0.823 221 A HN 0.647 nan 8.150 nan 0.000 0.451 222 Q N 0.261 120.222 119.800 0.269 0.000 2.329 222 Q HA 0.143 4.484 4.340 0.002 0.000 0.208 222 Q C -0.022 176.135 176.000 0.262 0.000 0.934 222 Q CA 0.162 56.055 55.803 0.150 0.000 0.951 222 Q CB -0.275 28.281 28.738 -0.304 0.000 1.017 222 Q HN 0.450 nan 8.270 nan 0.000 0.490 223 T N 1.239 116.010 114.554 0.362 0.000 2.916 223 T HA 0.112 4.464 4.350 0.002 0.000 0.303 223 T C 0.299 175.226 174.700 0.378 0.000 1.025 223 T CA -0.153 62.102 62.100 0.259 0.000 1.142 223 T CB 0.640 69.527 68.868 0.031 0.000 0.947 223 T HN 0.394 nan 8.240 nan 0.000 0.544 224 S N 2.643 118.476 115.700 0.222 0.000 2.545 224 S HA 0.423 4.894 4.470 0.002 0.000 0.275 224 S C 1.660 176.379 174.600 0.197 0.000 1.299 224 S CA -0.436 57.863 58.200 0.165 0.000 1.048 224 S CB 1.051 64.306 63.200 0.091 0.000 0.938 224 S HN 0.772 nan 8.310 nan 0.000 0.496 225 A N 3.414 126.262 122.820 0.046 0.000 1.958 225 A HA -0.160 4.161 4.320 0.002 0.000 0.221 225 A C 1.978 179.678 177.584 0.194 0.000 1.178 225 A CA 2.191 54.192 52.037 -0.060 0.000 0.642 225 A CB -1.157 17.501 19.000 -0.569 0.000 0.816 225 A HN 0.945 nan 8.150 nan 0.000 0.453 226 E N 0.088 120.346 120.200 0.095 0.000 2.031 226 E HA -0.169 4.182 4.350 0.002 0.000 0.193 226 E C 1.671 178.348 176.600 0.127 0.000 0.994 226 E CA 1.444 57.904 56.400 0.101 0.000 0.800 226 E CB -0.236 29.499 29.700 0.058 0.000 0.752 226 E HN 0.559 nan 8.360 nan 0.000 0.447 227 D N -0.308 120.166 120.400 0.124 0.000 2.149 227 D HA -0.131 4.510 4.640 0.002 0.000 0.198 227 D C 1.911 178.285 176.300 0.124 0.000 0.990 227 D CA 0.745 54.809 54.000 0.107 0.000 0.839 227 D CB -0.183 40.671 40.800 0.089 0.000 0.948 227 D HN 0.034 nan 8.370 nan 0.000 0.460 228 V N 0.713 120.743 119.914 0.195 0.000 2.244 228 V HA -0.185 3.936 4.120 0.002 0.000 0.244 228 V C 2.562 178.756 176.094 0.166 0.000 1.042 228 V CA 1.059 63.474 62.300 0.192 0.000 1.006 228 V CB -0.507 31.541 31.823 0.375 0.000 0.641 228 V HN 0.172 nan 8.190 nan 0.000 0.446 229 L N -0.337 121.031 121.223 0.241 0.000 2.349 229 L HA -0.193 4.148 4.340 0.002 0.000 0.220 229 L C 2.482 179.434 176.870 0.138 0.000 1.130 229 L CA 1.396 56.352 54.840 0.193 0.000 0.791 229 L CB -0.638 41.553 42.059 0.220 0.000 0.918 229 L HN 0.302 nan 8.230 nan 0.000 0.444 230 K N -0.116 120.357 120.400 0.123 0.000 2.155 230 K HA -0.048 4.273 4.320 0.002 0.000 0.203 230 K C 1.994 178.652 176.600 0.097 0.000 1.052 230 K CA 1.124 57.469 56.287 0.097 0.000 0.948 230 K CB -0.056 32.494 32.500 0.083 0.000 0.728 230 K HN 0.386 nan 8.250 nan 0.000 0.448 231 M N 0.097 119.764 119.600 0.110 0.000 2.557 231 M HA -0.032 4.449 4.480 0.002 0.000 0.259 231 M C -0.491 175.911 176.300 0.169 0.000 1.086 231 M CA 0.581 55.962 55.300 0.136 0.000 1.096 231 M CB -0.540 32.161 32.600 0.168 0.000 1.424 231 M HN 0.109 nan 8.290 nan 0.000 0.488 232 N N 0.542 119.330 118.700 0.146 0.000 2.648 232 N HA -0.088 4.653 4.740 0.002 0.000 0.265 232 N C -2.703 172.933 175.510 0.209 0.000 1.100 232 N CA -0.232 52.915 53.050 0.162 0.000 0.715 232 N CB -1.027 37.540 38.487 0.133 0.000 0.881 232 N HN 0.262 nan 8.380 nan 0.000 0.548 233 P HA 0.138 nan 4.420 nan 0.000 0.280 233 P C 0.051 177.399 177.300 0.080 0.000 1.244 233 P CA -0.128 62.990 63.100 0.031 0.000 0.784 233 P CB 0.826 32.454 31.700 -0.119 0.000 0.913 234 D N 1.148 121.596 120.400 0.080 0.000 2.224 234 D HA 0.049 4.690 4.640 0.002 0.000 0.205 234 D C 1.064 177.304 176.300 -0.100 0.000 0.965 234 D CA 1.277 55.354 54.000 0.128 0.000 0.852 234 D CB 0.298 41.195 40.800 0.162 0.000 0.947 234 D HN 0.606 nan 8.370 nan 0.000 0.494 235 G N -0.420 108.292 108.800 -0.147 0.000 2.547 235 G HA2 0.520 4.481 3.960 0.002 0.000 0.291 235 G HA3 0.520 4.481 3.960 0.002 0.000 0.291 235 G C -1.640 173.233 174.900 -0.045 0.000 1.471 235 G CA -0.737 44.293 45.100 -0.117 0.000 0.798 235 G HN -0.008 nan 8.290 nan 0.000 0.504 236 I N 0.372 120.960 120.570 0.029 0.000 2.509 236 I HA 0.538 4.709 4.170 0.002 0.000 0.293 236 I C -1.136 175.070 176.117 0.147 0.000 1.020 236 I CA -0.796 60.470 61.300 -0.056 0.000 1.088 236 I CB 2.178 39.945 38.000 -0.389 0.000 1.267 236 I HN 0.456 nan 8.210 nan 0.000 0.430 237 F N 7.120 127.069 119.950 -0.002 0.000 2.495 237 F HA 0.685 5.214 4.527 0.002 0.000 0.327 237 F C -1.369 174.366 175.800 -0.108 0.000 1.103 237 F CA -0.720 57.252 58.000 -0.047 0.000 0.949 237 F CB 1.261 40.308 39.000 0.078 0.000 1.142 237 F HN 0.157 nan 8.300 nan 0.000 0.457 238 L N 6.086 126.475 121.223 -1.390 0.000 2.353 238 L HA 0.400 4.741 4.340 0.002 0.000 0.270 238 L C 0.265 176.369 176.870 -1.277 0.000 1.003 238 L CA -0.790 53.484 54.840 -0.943 0.000 0.862 238 L CB 1.115 42.952 42.059 -0.370 0.000 1.221 238 L HN 0.735 nan 8.230 nan 0.000 0.430 239 S N 2.365 117.564 115.700 -0.835 0.000 2.598 239 S HA 0.147 4.619 4.470 0.002 0.000 0.256 239 S C 0.394 174.965 174.600 -0.047 0.000 1.350 239 S CA -0.517 57.538 58.200 -0.243 0.000 0.984 239 S CB 0.509 63.699 63.200 -0.016 0.000 0.930 239 S HN 0.750 nan 8.310 nan 0.000 0.577 240 N N 0.579 119.290 118.700 0.017 0.000 2.322 240 N HA 0.579 5.320 4.740 0.002 0.000 0.270 240 N C 0.210 175.772 175.510 0.086 0.000 1.286 240 N CA 0.012 53.072 53.050 0.017 0.000 0.948 240 N CB 0.097 38.627 38.487 0.071 0.000 1.164 240 N HN 1.169 nan 8.380 nan 0.000 0.551 241 G N -1.691 107.140 108.800 0.052 0.000 2.328 241 G HA2 0.277 4.238 3.960 0.002 0.000 0.299 241 G HA3 0.277 4.238 3.960 0.002 0.000 0.299 241 G C -3.320 171.589 174.900 0.016 0.000 1.435 241 G CA -0.884 44.248 45.100 0.054 0.000 0.865 241 G HN 0.529 nan 8.290 nan 0.000 0.601 242 P HA 0.514 nan 4.420 nan 0.000 0.277 242 P C 1.204 178.526 177.300 0.037 0.000 1.276 242 P CA 1.201 64.330 63.100 0.048 0.000 0.788 242 P CB 0.403 32.152 31.700 0.082 0.000 1.114 243 G N -0.256 108.602 108.800 0.097 0.000 2.591 243 G HA2 -0.225 3.736 3.960 0.002 0.000 0.278 243 G HA3 -0.225 3.736 3.960 0.002 0.000 0.278 243 G C -0.493 174.314 174.900 -0.156 0.000 1.293 243 G CA 0.068 45.218 45.100 0.082 0.000 0.930 243 G HN 0.716 nan 8.290 nan 0.000 0.562 244 D N 1.168 121.335 120.400 -0.388 0.000 2.308 244 D HA 0.368 5.009 4.640 0.002 0.000 0.251 244 D C -0.536 175.387 176.300 -0.629 0.000 1.127 244 D CA -1.335 52.092 54.000 -0.955 0.000 0.876 244 D CB 1.488 41.895 40.800 -0.656 0.000 1.176 244 D HN 0.056 nan 8.370 nan 0.000 0.446 245 P HA 0.002 nan 4.420 nan 0.000 0.224 245 P C 0.973 178.012 177.300 -0.435 0.000 1.157 245 P CA 0.464 63.266 63.100 -0.496 0.000 0.799 245 P CB 0.211 31.648 31.700 -0.439 0.000 0.809 246 A N 1.478 124.055 122.820 -0.406 0.000 1.940 246 A HA -0.099 4.223 4.320 0.002 0.000 0.219 246 A C -0.258 177.176 177.584 -0.249 0.000 1.176 246 A CA 1.797 53.657 52.037 -0.294 0.000 0.631 246 A CB -2.255 16.606 19.000 -0.231 0.000 0.814 246 A HN 0.257 nan 8.150 nan 0.000 0.446 247 P HA 0.140 nan 4.420 nan 0.000 0.253 247 P C -0.429 176.763 177.300 -0.180 0.000 1.260 247 P CA 0.097 63.100 63.100 -0.162 0.000 0.800 247 P CB -0.523 31.111 31.700 -0.110 0.000 1.162 248 C N 2.420 121.522 119.300 -0.330 0.000 2.700 248 C HA 0.084 4.545 4.460 0.002 0.000 0.529 248 C C 1.880 176.453 174.990 -0.695 0.000 1.093 248 C CA -0.695 57.968 59.018 -0.593 0.000 1.320 248 C CB -1.707 25.584 27.740 -0.748 0.000 1.478 248 C HN 0.373 nan 8.230 nan 0.000 0.598 249 D N 1.981 122.162 120.400 -0.365 0.000 2.103 249 D HA -0.296 4.345 4.640 0.002 0.000 0.190 249 D C 1.585 177.730 176.300 -0.257 0.000 0.997 249 D CA 1.982 55.844 54.000 -0.230 0.000 0.833 249 D CB -0.881 39.886 40.800 -0.056 0.000 0.961 249 D HN 0.664 nan 8.370 nan 0.000 0.447 250 Y N 0.740 120.979 120.300 -0.101 0.000 2.062 250 Y HA -0.181 4.370 4.550 0.002 0.000 0.276 250 Y C 2.790 178.621 175.900 -0.116 0.000 1.189 250 Y CA 1.558 59.613 58.100 -0.075 0.000 1.130 250 Y CB -1.213 37.237 38.460 -0.016 0.000 0.959 250 Y HN 0.111 nan 8.280 nan 0.000 0.499 251 A N 1.148 123.579 122.820 -0.648 0.000 1.929 251 A HA -0.029 4.292 4.320 0.002 0.000 0.216 251 A C 2.292 179.617 177.584 -0.432 0.000 1.176 251 A CA 1.524 53.264 52.037 -0.495 0.000 0.628 251 A CB -0.994 17.602 19.000 -0.673 0.000 0.816 251 A HN 0.610 nan 8.150 nan 0.000 0.444 252 I N -0.335 119.969 120.570 -0.443 0.000 2.179 252 I HA -0.235 3.936 4.170 0.002 0.000 0.242 252 I C 2.586 178.546 176.117 -0.263 0.000 1.088 252 I CA 1.834 62.932 61.300 -0.336 0.000 1.357 252 I CB -1.027 36.787 38.000 -0.310 0.000 1.051 252 I HN 0.258 nan 8.210 nan 0.000 0.409 253 T N 1.154 115.567 114.554 -0.235 0.000 2.607 253 T HA -0.230 4.121 4.350 0.002 0.000 0.267 253 T C 2.098 176.649 174.700 -0.249 0.000 1.049 253 T CA 1.743 63.729 62.100 -0.190 0.000 1.162 253 T CB -0.474 68.316 68.868 -0.131 0.000 0.863 253 T HN 0.500 nan 8.240 nan 0.000 0.424 254 A N 1.411 124.053 122.820 -0.297 0.000 1.859 254 A HA -0.138 4.184 4.320 0.002 0.000 0.217 254 A C 2.315 179.471 177.584 -0.714 0.000 1.198 254 A CA 1.846 53.575 52.037 -0.512 0.000 0.629 254 A CB -1.101 17.651 19.000 -0.413 0.000 0.830 254 A HN 0.541 nan 8.150 nan 0.000 0.446 255 I N -0.635 119.691 120.570 -0.407 0.000 2.236 255 I HA -0.393 3.779 4.170 0.002 0.000 0.249 255 I C 2.843 178.879 176.117 -0.136 0.000 1.102 255 I CA 1.969 63.182 61.300 -0.145 0.000 1.365 255 I CB -0.501 37.412 38.000 -0.146 0.000 1.051 255 I HN 0.504 nan 8.210 nan 0.000 0.420 256 Q N 0.358 120.043 119.800 -0.193 0.000 2.084 256 Q HA -0.262 4.079 4.340 0.002 0.000 0.202 256 Q C 2.222 178.148 176.000 -0.123 0.000 0.978 256 Q CA 1.604 57.326 55.803 -0.135 0.000 0.844 256 Q CB -0.025 28.631 28.738 -0.137 0.000 0.898 256 Q HN 0.286 nan 8.270 nan 0.000 0.426 257 K N -0.035 120.230 120.400 -0.226 0.000 2.026 257 K HA -0.132 4.189 4.320 0.002 0.000 0.208 257 K C 1.591 178.146 176.600 -0.076 0.000 1.048 257 K CA 1.277 57.444 56.287 -0.200 0.000 0.929 257 K CB -0.149 32.150 32.500 -0.336 0.000 0.713 257 K HN 0.084 nan 8.250 nan 0.000 0.439 258 F N 0.660 120.601 119.950 -0.015 0.000 2.202 258 F HA -0.108 4.420 4.527 0.002 0.000 0.301 258 F C 1.708 177.497 175.800 -0.019 0.000 1.082 258 F CA 0.877 58.870 58.000 -0.011 0.000 1.313 258 F CB -0.658 38.328 39.000 -0.023 0.000 1.024 258 F HN -0.026 nan 8.300 nan 0.000 0.495 259 L N -0.446 120.853 121.223 0.127 0.000 2.551 259 L HA -0.123 4.218 4.340 0.002 0.000 0.228 259 L C 1.778 178.679 176.870 0.052 0.000 1.153 259 L CA 0.861 55.740 54.840 0.066 0.000 0.851 259 L CB -0.466 41.604 42.059 0.017 0.000 0.959 259 L HN 0.211 nan 8.230 nan 0.000 0.451 260 E N -0.875 119.357 120.200 0.054 0.000 2.318 260 E HA -0.041 4.310 4.350 0.002 0.000 0.193 260 E C 1.198 177.841 176.600 0.071 0.000 0.998 260 E CA 0.508 56.935 56.400 0.046 0.000 0.859 260 E CB 0.232 29.949 29.700 0.029 0.000 0.812 260 E HN 0.454 nan 8.360 nan 0.000 0.492 261 T N -1.093 113.521 114.554 0.100 0.000 2.729 261 T HA 0.060 4.411 4.350 0.002 0.000 0.298 261 T C 0.620 175.384 174.700 0.108 0.000 1.013 261 T CA -0.451 61.720 62.100 0.118 0.000 0.957 261 T CB 0.909 69.867 68.868 0.150 0.000 1.130 261 T HN -0.275 nan 8.240 nan 0.000 0.526 262 D N -0.485 120.000 120.400 0.142 0.000 2.398 262 D HA 0.311 4.952 4.640 0.002 0.000 0.210 262 D C 0.507 176.823 176.300 0.026 0.000 1.094 262 D CA -0.223 53.868 54.000 0.151 0.000 0.839 262 D CB -0.151 40.799 40.800 0.250 0.000 0.963 262 D HN 0.533 nan 8.370 nan 0.000 0.506 263 I N 2.731 123.231 120.570 -0.116 0.000 2.775 263 I HA -0.022 4.149 4.170 0.002 0.000 0.290 263 I C -1.966 173.954 176.117 -0.328 0.000 1.203 263 I CA -0.936 60.064 61.300 -0.500 0.000 1.433 263 I CB 0.205 38.027 38.000 -0.297 0.000 1.354 263 I HN -0.267 nan 8.210 nan 0.000 0.579 264 P HA 0.186 nan 4.420 nan 0.000 0.276 264 P C -0.770 176.559 177.300 0.049 0.000 1.230 264 P CA -0.072 62.983 63.100 -0.076 0.000 0.776 264 P CB 0.979 32.685 31.700 0.010 0.000 0.888 265 V N 4.892 124.833 119.914 0.045 0.000 2.531 265 V HA 0.487 4.609 4.120 0.002 0.000 0.301 265 V C -0.735 175.237 176.094 -0.203 0.000 1.034 265 V CA -0.440 61.827 62.300 -0.055 0.000 0.865 265 V CB 1.490 33.269 31.823 -0.074 0.000 0.995 265 V HN 0.392 nan 8.190 nan 0.000 0.424 266 F N 3.549 123.064 119.950 -0.724 0.000 2.539 266 F HA 0.878 5.407 4.527 0.002 0.000 0.318 266 F C 0.157 175.455 175.800 -0.836 0.000 1.135 266 F CA -0.935 56.367 58.000 -1.163 0.000 0.915 266 F CB 1.900 39.597 39.000 -2.171 0.000 1.176 266 F HN 0.578 nan 8.300 nan 0.000 0.440 267 G N 6.215 114.365 108.800 -1.083 0.000 2.482 267 G HA2 0.702 4.663 3.960 0.002 0.000 0.317 267 G HA3 0.702 4.663 3.960 0.002 0.000 0.317 267 G C -1.443 172.860 174.900 -0.996 0.000 1.241 267 G CA -0.664 43.814 45.100 -1.037 0.000 0.967 267 G HN 0.720 nan 8.290 nan 0.000 0.482 271 G N -0.533 108.134 108.800 -0.220 0.000 2.469 271 G HA2 -0.381 3.580 3.960 0.002 0.000 0.220 271 G HA3 -0.381 3.580 3.960 0.002 0.000 0.220 271 G C 1.339 176.051 174.900 -0.312 0.000 1.136 271 G CA 1.539 46.472 45.100 -0.277 0.000 0.759 271 G HN 0.721 nan 8.290 nan 0.000 0.562 272 H N 0.123 118.959 119.070 -0.391 0.000 2.387 272 H HA 0.021 4.578 4.556 0.002 0.000 0.299 272 H C 2.546 177.700 175.328 -0.289 0.000 1.090 272 H CA 1.951 57.792 56.048 -0.345 0.000 1.332 272 H CB -0.060 29.495 29.762 -0.345 0.000 1.386 272 H HN 0.423 nan 8.280 nan 0.000 0.516 273 Q N 0.028 119.637 119.800 -0.318 0.000 2.123 273 Q HA -0.042 4.299 4.340 0.002 0.000 0.199 273 Q C 2.420 178.199 176.000 -0.369 0.000 0.966 273 Q CA 1.477 57.066 55.803 -0.358 0.000 0.845 273 Q CB 0.092 28.675 28.738 -0.258 0.000 0.907 273 Q HN 0.486 nan 8.270 nan 0.000 0.439 274 L N 0.057 121.051 121.223 -0.381 0.000 1.976 274 L HA -0.202 4.140 4.340 0.002 0.000 0.209 274 L C 2.324 178.996 176.870 -0.330 0.000 1.071 274 L CA 0.757 55.360 54.840 -0.395 0.000 0.746 274 L CB -0.691 41.074 42.059 -0.491 0.000 0.890 274 L HN 0.276 nan 8.230 nan 0.000 0.432 275 L N 0.410 121.443 121.223 -0.316 0.000 2.137 275 L HA -0.234 4.107 4.340 0.002 0.000 0.213 275 L C 2.451 179.170 176.870 -0.252 0.000 1.085 275 L CA 2.073 56.755 54.840 -0.263 0.000 0.760 275 L CB -0.675 41.225 42.059 -0.264 0.000 0.893 275 L HN 0.194 nan 8.230 nan 0.000 0.434 276 A N -0.647 121.981 122.820 -0.320 0.000 1.874 276 A HA -0.040 4.281 4.320 0.002 0.000 0.214 276 A C 2.201 179.654 177.584 -0.219 0.000 1.189 276 A CA 1.499 53.366 52.037 -0.284 0.000 0.615 276 A CB -0.791 17.984 19.000 -0.375 0.000 0.830 276 A HN 0.476 nan 8.150 nan 0.000 0.443 277 L N -0.395 120.685 121.223 -0.238 0.000 2.042 277 L HA -0.226 4.115 4.340 0.002 0.000 0.210 277 L C 3.008 179.769 176.870 -0.180 0.000 1.076 277 L CA 1.254 55.970 54.840 -0.206 0.000 0.749 277 L CB -0.512 41.403 42.059 -0.240 0.000 0.893 277 L HN 0.420 nan 8.230 nan 0.000 0.432 278 A N -1.544 121.159 122.820 -0.194 0.000 2.067 278 A HA -0.156 4.165 4.320 0.002 0.000 0.219 278 A C 2.470 179.979 177.584 -0.126 0.000 1.158 278 A CA 1.810 53.748 52.037 -0.165 0.000 0.661 278 A CB -0.408 18.489 19.000 -0.173 0.000 0.801 278 A HN 0.327 nan 8.150 nan 0.000 0.452 279 S N -2.284 113.341 115.700 -0.126 0.000 2.496 279 S HA 0.322 4.793 4.470 0.002 0.000 0.224 279 S C 1.386 175.937 174.600 -0.081 0.000 0.996 279 S CA 1.108 59.252 58.200 -0.093 0.000 0.927 279 S CB 0.085 63.231 63.200 -0.090 0.000 0.774 279 S HN 1.521 nan 8.310 nan 0.000 0.524 280 G N 0.193 108.935 108.800 -0.096 0.000 2.192 280 G HA2 -0.059 3.903 3.960 0.002 0.000 0.193 280 G HA3 -0.059 3.903 3.960 0.002 0.000 0.193 280 G C 0.112 174.962 174.900 -0.083 0.000 0.999 280 G CA -0.054 44.997 45.100 -0.082 0.000 0.659 280 G HN 0.742 nan 8.290 nan 0.000 0.503 281 A N -0.051 122.709 122.820 -0.100 0.000 2.242 281 A HA 0.825 5.147 4.320 0.002 0.000 0.304 281 A C 0.397 177.919 177.584 -0.104 0.000 1.100 281 A CA -0.198 51.782 52.037 -0.095 0.000 0.860 281 A CB 0.739 19.677 19.000 -0.104 0.000 1.168 281 A HN 0.265 nan 8.150 nan 0.000 0.503 282 K N -0.005 120.342 120.400 -0.089 0.000 2.221 282 K HA 0.581 4.902 4.320 0.002 0.000 0.243 282 K C -0.473 176.078 176.600 -0.082 0.000 0.968 282 K CA -0.391 55.846 56.287 -0.083 0.000 0.846 282 K CB 1.841 34.306 32.500 -0.058 0.000 1.141 282 K HN 0.874 nan 8.250 nan 0.000 0.434 283 T N -2.548 111.961 114.554 -0.074 0.000 2.940 283 T HA 0.716 5.068 4.350 0.002 0.000 0.288 283 T C -0.091 174.620 174.700 0.018 0.000 1.045 283 T CA -0.787 61.288 62.100 -0.042 0.000 1.018 283 T CB 1.430 70.255 68.868 -0.072 0.000 1.151 283 T HN 0.466 nan 8.240 nan 0.000 0.529 284 V N -2.021 117.941 119.914 0.080 0.000 3.120 284 V HA 0.688 4.809 4.120 0.002 0.000 0.303 284 V C -0.943 175.237 176.094 0.143 0.000 1.238 284 V CA -1.293 61.064 62.300 0.095 0.000 1.008 284 V CB 1.899 33.731 31.823 0.017 0.000 1.064 284 V HN 1.152 nan 8.190 nan 0.000 0.434 285 K N 3.365 123.798 120.400 0.055 0.000 2.234 285 K HA 0.546 4.867 4.320 0.002 0.000 0.282 285 K C -0.082 176.367 176.600 -0.252 0.000 1.039 285 K CA -0.646 55.465 56.287 -0.293 0.000 0.928 285 K CB 1.121 33.400 32.500 -0.369 0.000 1.039 285 K HN 0.817 nan 8.250 nan 0.000 0.470 286 M N 3.033 122.431 119.600 -0.336 0.000 2.198 286 M HA 0.007 4.488 4.480 0.002 0.000 0.315 286 M C 1.535 177.704 176.300 -0.219 0.000 1.134 286 M CA 0.419 55.555 55.300 -0.273 0.000 1.171 286 M CB 0.638 33.023 32.600 -0.358 0.000 1.413 286 M HN 0.646 nan 8.290 nan 0.000 0.467 287 K N 1.165 121.449 120.400 -0.192 0.000 2.026 287 K HA -0.164 4.157 4.320 0.002 0.000 0.208 287 K C 1.097 177.712 176.600 0.025 0.000 1.048 287 K CA 2.088 58.328 56.287 -0.079 0.000 0.929 287 K CB 0.120 32.591 32.500 -0.048 0.000 0.713 287 K HN 0.692 nan 8.250 nan 0.000 0.439 288 F N -2.769 117.159 119.950 -0.036 0.000 2.925 288 F HA 0.434 4.962 4.527 0.002 0.000 0.359 288 F C 0.401 176.163 175.800 -0.064 0.000 1.038 288 F CA 0.082 58.065 58.000 -0.028 0.000 1.130 288 F CB 0.318 39.347 39.000 0.047 0.000 1.093 288 F HN 0.176 nan 8.300 nan 0.000 0.561 289 G N 1.263 109.883 108.800 -0.300 0.000 2.632 289 G HA2 -0.138 3.824 3.960 0.002 0.000 0.224 289 G HA3 -0.138 3.824 3.960 0.002 0.000 0.224 289 G C -1.181 173.524 174.900 -0.325 0.000 1.341 289 G CA -0.284 44.570 45.100 -0.411 0.000 0.880 289 G HN 0.816 nan 8.290 nan 0.000 0.566 290 H N 0.124 118.708 119.070 -0.811 0.000 2.970 290 H HA 0.555 5.112 4.556 0.002 0.000 0.315 290 H C -1.049 173.813 175.328 -0.777 0.000 0.992 290 H CA -0.578 55.102 56.048 -0.612 0.000 1.363 290 H CB 1.219 30.548 29.762 -0.723 0.000 1.532 290 H HN 0.592 nan 8.280 nan 0.000 0.514 291 H N 2.116 121.223 119.070 0.060 0.000 3.092 291 H HA 0.554 5.112 4.556 0.002 0.000 0.308 291 H C 0.045 175.454 175.328 0.135 0.000 1.047 291 H CA -0.481 55.615 56.048 0.079 0.000 1.466 291 H CB 1.794 31.578 29.762 0.036 0.000 1.597 291 H HN 0.940 nan 8.280 nan 0.000 0.512 292 G N 0.180 109.122 108.800 0.238 0.000 2.316 292 G HA2 0.387 4.348 3.960 0.002 0.000 0.296 292 G HA3 0.387 4.348 3.960 0.002 0.000 0.296 292 G C -0.308 174.701 174.900 0.180 0.000 1.399 292 G CA -0.277 44.959 45.100 0.226 0.000 0.833 292 G HN 0.630 nan 8.290 nan 0.000 0.565 293 G N -0.606 108.288 108.800 0.157 0.000 4.144 293 G HA2 0.416 4.377 3.960 0.002 0.000 0.297 293 G HA3 0.416 4.377 3.960 0.002 0.000 0.297 293 G C 0.407 175.375 174.900 0.112 0.000 1.090 293 G CA 0.551 45.726 45.100 0.126 0.000 0.870 293 G HN 1.036 nan 8.290 nan 0.000 0.532 294 N N -1.209 117.568 118.700 0.129 0.000 2.241 294 N HA 0.070 4.811 4.740 0.002 0.000 0.238 294 N C -0.368 175.118 175.510 -0.039 0.000 1.244 294 N CA -0.662 52.440 53.050 0.088 0.000 0.880 294 N CB -0.537 38.034 38.487 0.140 0.000 1.179 294 N HN 0.308 nan 8.380 nan 0.000 0.513 295 H N 2.535 121.494 119.070 -0.185 0.000 3.017 295 H HA 0.248 4.805 4.556 0.002 0.000 0.276 295 H C -2.218 172.849 175.328 -0.436 0.000 1.062 295 H CA -1.193 54.532 56.048 -0.538 0.000 1.486 295 H CB 0.923 30.467 29.762 -0.363 0.000 1.507 295 H HN 0.149 nan 8.280 nan 0.000 0.508 296 P HA 0.077 nan 4.420 nan 0.000 0.280 296 P C -1.050 176.236 177.300 -0.024 0.000 1.244 296 P CA -0.238 62.732 63.100 -0.217 0.000 0.784 296 P CB 1.648 33.204 31.700 -0.240 0.000 0.913 297 V N 3.625 123.589 119.914 0.084 0.000 2.686 297 V HA 0.377 4.498 4.120 0.002 0.000 0.306 297 V C 0.025 176.227 176.094 0.182 0.000 1.065 297 V CA -0.714 61.683 62.300 0.162 0.000 0.894 297 V CB 2.340 34.313 31.823 0.250 0.000 1.004 297 V HN 0.464 nan 8.190 nan 0.000 0.424 298 K N 2.912 123.415 120.400 0.171 0.000 2.213 298 K HA 0.311 4.632 4.320 0.002 0.000 0.270 298 K C -0.579 176.107 176.600 0.145 0.000 1.002 298 K CA -0.575 55.796 56.287 0.140 0.000 0.868 298 K CB 1.186 33.733 32.500 0.078 0.000 1.093 298 K HN 0.788 nan 8.250 nan 0.000 0.454 299 D N 4.888 125.357 120.400 0.116 0.000 2.342 299 D HA -0.019 4.622 4.640 0.002 0.000 0.260 299 D C 1.216 177.442 176.300 -0.122 0.000 1.278 299 D CA -0.195 53.733 54.000 -0.119 0.000 0.910 299 D CB 1.097 41.898 40.800 0.002 0.000 1.079 299 D HN 0.418 nan 8.370 nan 0.000 0.496 300 V N 2.018 121.832 119.914 -0.166 0.000 2.626 300 V HA -0.142 3.980 4.120 0.002 0.000 0.252 300 V C 2.002 178.050 176.094 -0.078 0.000 1.067 300 V CA 1.158 63.409 62.300 -0.081 0.000 1.081 300 V CB -0.694 31.096 31.823 -0.056 0.000 0.686 300 V HN 0.390 nan 8.190 nan 0.000 0.468 301 E N 0.809 120.939 120.200 -0.117 0.000 2.077 301 E HA -0.156 4.195 4.350 0.002 0.000 0.193 301 E C 2.212 178.771 176.600 -0.069 0.000 0.989 301 E CA 1.672 58.016 56.400 -0.094 0.000 0.800 301 E CB -0.088 29.540 29.700 -0.121 0.000 0.746 301 E HN 0.658 nan 8.360 nan 0.000 0.452 302 K N -0.373 119.987 120.400 -0.065 0.000 2.356 302 K HA 0.058 4.380 4.320 0.002 0.000 0.195 302 K C 0.409 176.996 176.600 -0.021 0.000 1.037 302 K CA 0.395 56.659 56.287 -0.039 0.000 1.014 302 K CB 0.364 32.846 32.500 -0.030 0.000 0.815 302 K HN -0.022 nan 8.250 nan 0.000 0.507 303 N N 0.509 119.197 118.700 -0.021 0.000 2.780 303 N HA -0.139 4.602 4.740 0.002 0.000 0.248 303 N C -1.059 174.457 175.510 0.010 0.000 1.102 303 N CA 0.776 53.823 53.050 -0.004 0.000 0.697 303 N CB -1.416 37.069 38.487 -0.004 0.000 1.028 303 N HN 0.114 nan 8.380 nan 0.000 0.554 304 V N -3.158 116.767 119.914 0.018 0.000 2.960 304 V HA 0.912 5.033 4.120 0.002 0.000 0.315 304 V C 0.571 176.697 176.094 0.053 0.000 1.087 304 V CA -0.924 61.395 62.300 0.032 0.000 0.982 304 V CB 2.307 34.148 31.823 0.029 0.000 1.039 304 V HN -0.028 nan 8.190 nan 0.000 0.437 305 V N 3.739 123.684 119.914 0.052 0.000 2.630 305 V HA 0.670 4.791 4.120 0.002 0.000 0.305 305 V C 0.075 176.209 176.094 0.066 0.000 1.046 305 V CA -0.513 61.825 62.300 0.063 0.000 0.934 305 V CB 1.550 33.401 31.823 0.047 0.000 1.003 305 V HN 1.040 nan 8.190 nan 0.000 0.451 306 M N 3.842 123.492 119.600 0.084 0.000 2.457 306 M HA 0.663 5.144 4.480 0.002 0.000 0.300 306 M C -1.512 174.832 176.300 0.073 0.000 1.141 306 M CA -0.770 54.578 55.300 0.079 0.000 0.901 306 M CB 2.429 35.080 32.600 0.085 0.000 1.687 306 M HN 0.206 nan 8.290 nan 0.000 0.449 307 I N 3.056 123.662 120.570 0.060 0.000 2.325 307 I HA 0.429 4.600 4.170 0.002 0.000 0.291 307 I C 0.373 176.542 176.117 0.088 0.000 1.019 307 I CA 0.175 61.503 61.300 0.047 0.000 1.302 307 I CB 0.980 39.001 38.000 0.036 0.000 1.401 307 I HN 0.910 nan 8.210 nan 0.000 0.485 308 T N 2.514 117.131 114.554 0.105 0.000 2.906 308 T HA 0.803 5.155 4.350 0.002 0.000 0.295 308 T C -0.317 174.478 174.700 0.157 0.000 1.075 308 T CA -0.940 61.255 62.100 0.159 0.000 1.005 308 T CB 2.111 71.117 68.868 0.229 0.000 1.136 308 T HN 0.624 nan 8.240 nan 0.000 0.498 309 A N 2.445 125.376 122.820 0.185 0.000 2.362 309 A HA 0.598 4.919 4.320 0.002 0.000 0.276 309 A C 0.021 177.720 177.584 0.191 0.000 1.153 309 A CA -0.493 51.641 52.037 0.162 0.000 0.813 309 A CB 0.073 19.163 19.000 0.150 0.000 1.081 309 A HN 0.685 nan 8.150 nan 0.000 0.507 310 Q N 1.549 121.428 119.800 0.132 0.000 2.337 310 Q HA 0.422 4.763 4.340 0.002 0.000 0.270 310 Q C -1.315 174.719 176.000 0.056 0.000 1.043 310 Q CA -0.516 55.372 55.803 0.141 0.000 0.794 310 Q CB 2.099 30.846 28.738 0.015 0.000 1.281 310 Q HN 0.767 nan 8.270 nan 0.000 0.446 311 N N 2.070 120.831 118.700 0.101 0.000 2.732 311 N HA 0.177 4.919 4.740 0.002 0.000 0.247 311 N C -2.127 173.397 175.510 0.024 0.000 1.305 311 N CA -0.296 52.722 53.050 -0.054 0.000 0.762 311 N CB 0.339 38.714 38.487 -0.187 0.000 1.361 311 N HN 0.735 nan 8.380 nan 0.000 0.545 312 H N -1.238 117.659 119.070 -0.288 0.000 3.123 312 H HA 0.537 5.094 4.556 0.002 0.000 0.346 312 H C 0.155 175.329 175.328 -0.256 0.000 1.138 312 H CA -1.036 54.903 56.048 -0.181 0.000 1.273 312 H CB 1.068 30.747 29.762 -0.137 0.000 1.926 312 H HN 0.162 nan 8.280 nan 0.000 0.524 313 G N 1.441 110.194 108.800 -0.079 0.000 3.044 313 G HA2 0.231 4.192 3.960 0.002 0.000 0.223 313 G HA3 0.231 4.192 3.960 0.002 0.000 0.223 313 G C -0.634 174.005 174.900 -0.435 0.000 1.123 313 G CA -0.037 44.908 45.100 -0.259 0.000 0.765 313 G HN 0.350 nan 8.290 nan 0.000 0.546 314 F N 0.112 120.048 119.950 -0.024 0.000 2.556 314 F HA 0.790 5.318 4.527 0.002 0.000 0.327 314 F C 0.373 176.153 175.800 -0.033 0.000 1.059 314 F CA -0.885 57.090 58.000 -0.042 0.000 0.953 314 F CB 2.334 41.300 39.000 -0.055 0.000 1.227 314 F HN 0.088 nan 8.300 nan 0.000 0.478 315 A N 0.410 123.306 122.820 0.127 0.000 2.564 315 A HA 0.805 5.126 4.320 0.002 0.000 0.288 315 A C -1.833 175.753 177.584 0.004 0.000 1.164 315 A CA -0.757 51.295 52.037 0.025 0.000 0.712 315 A CB 1.322 20.299 19.000 -0.039 0.000 1.303 315 A HN 0.447 nan 8.150 nan 0.000 0.418 316 V N 1.993 121.893 119.914 -0.023 0.000 2.383 316 V HA 0.263 4.384 4.120 0.002 0.000 0.275 316 V C -0.375 175.698 176.094 -0.036 0.000 1.036 316 V CA -0.287 61.977 62.300 -0.061 0.000 0.889 316 V CB 1.289 33.038 31.823 -0.125 0.000 0.985 316 V HN 0.872 nan 8.190 nan 0.000 0.459 317 D N 3.633 124.010 120.400 -0.039 0.000 2.358 317 D HA 0.010 4.651 4.640 0.002 0.000 0.258 317 D C 1.115 177.401 176.300 -0.024 0.000 1.223 317 D CA 0.203 54.188 54.000 -0.026 0.000 0.886 317 D CB 1.208 41.993 40.800 -0.025 0.000 1.120 317 D HN 0.743 nan 8.370 nan 0.000 0.482 318 E N 3.193 123.388 120.200 -0.009 0.000 2.153 318 E HA -0.206 4.146 4.350 0.002 0.000 0.194 318 E C 1.434 178.030 176.600 -0.006 0.000 0.988 318 E CA 0.975 57.374 56.400 -0.002 0.000 0.811 318 E CB 0.030 29.737 29.700 0.012 0.000 0.746 318 E HN 0.558 nan 8.360 nan 0.000 0.466 319 A N 0.368 123.183 122.820 -0.007 0.000 2.248 319 A HA -0.081 4.241 4.320 0.002 0.000 0.210 319 A C 1.990 179.565 177.584 -0.014 0.000 1.174 319 A CA 1.525 53.557 52.037 -0.008 0.000 0.750 319 A CB -0.499 18.498 19.000 -0.006 0.000 0.780 319 A HN 0.416 nan 8.150 nan 0.000 0.478 320 T N -3.707 110.834 114.554 -0.022 0.000 3.040 320 T HA 0.387 4.738 4.350 0.002 0.000 0.266 320 T C 0.103 174.783 174.700 -0.033 0.000 1.005 320 T CA -0.459 61.623 62.100 -0.029 0.000 0.906 320 T CB -0.375 68.471 68.868 -0.037 0.000 1.082 320 T HN -0.041 nan 8.240 nan 0.000 0.531 321 L N 4.186 125.392 121.223 -0.029 0.000 2.540 321 L HA 0.325 4.666 4.340 0.002 0.000 0.276 321 L C -1.723 175.133 176.870 -0.023 0.000 1.212 321 L CA -1.580 53.243 54.840 -0.029 0.000 0.893 321 L CB -0.147 41.902 42.059 -0.016 0.000 1.138 321 L HN 0.195 nan 8.230 nan 0.000 0.491 322 P HA 0.101 nan 4.420 nan 0.000 0.273 322 P C -0.054 177.241 177.300 -0.009 0.000 1.250 322 P CA -0.362 62.726 63.100 -0.021 0.000 0.793 322 P CB 0.561 32.245 31.700 -0.026 0.000 1.011 323 A N 0.992 123.809 122.820 -0.005 0.000 2.119 323 A HA -0.116 4.205 4.320 0.002 0.000 0.216 323 A C 1.561 179.151 177.584 0.010 0.000 1.152 323 A CA 1.032 53.070 52.037 0.002 0.000 0.708 323 A CB -1.501 17.499 19.000 0.000 0.000 0.805 323 A HN 0.790 nan 8.150 nan 0.000 0.460 324 N N -0.757 117.948 118.700 0.010 0.000 2.575 324 N HA 0.097 4.839 4.740 0.002 0.000 0.192 324 N C -0.139 175.393 175.510 0.037 0.000 1.200 324 N CA 0.030 53.093 53.050 0.022 0.000 0.897 324 N CB -0.027 38.469 38.487 0.016 0.000 0.990 324 N HN 0.356 nan 8.380 nan 0.000 0.449 325 L N 2.262 123.503 121.223 0.029 0.000 2.345 325 L HA 0.350 4.691 4.340 0.002 0.000 0.274 325 L C -0.270 176.631 176.870 0.051 0.000 0.999 325 L CA -0.957 53.908 54.840 0.041 0.000 0.849 325 L CB 1.303 43.365 42.059 0.006 0.000 1.220 325 L HN 0.294 nan 8.230 nan 0.000 0.422 326 R N 2.843 123.394 120.500 0.084 0.000 2.457 326 R HA 0.581 4.922 4.340 0.002 0.000 0.284 326 R C -1.018 175.339 176.300 0.094 0.000 1.024 326 R CA -0.715 55.428 56.100 0.072 0.000 1.025 326 R CB 1.474 31.803 30.300 0.048 0.000 1.063 326 R HN 0.213 nan 8.270 nan 0.000 0.493 327 V N 3.079 123.031 119.914 0.065 0.000 2.455 327 V HA 0.053 4.174 4.120 0.002 0.000 0.273 327 V C 1.239 177.368 176.094 0.059 0.000 1.045 327 V CA 0.274 62.617 62.300 0.073 0.000 0.976 327 V CB 0.934 32.784 31.823 0.044 0.000 0.993 327 V HN 1.122 nan 8.190 nan 0.000 0.475 328 T N 1.312 115.931 114.554 0.108 0.000 3.071 328 T HA 0.201 4.552 4.350 0.002 0.000 0.239 328 T C 0.493 175.031 174.700 -0.270 0.000 0.997 328 T CA 0.200 62.287 62.100 -0.022 0.000 1.134 328 T CB 0.136 69.100 68.868 0.160 0.000 0.928 328 T HN 0.620 nan 8.240 nan 0.000 0.453 329 H N 0.184 119.339 119.070 0.141 0.000 2.747 329 H HA 0.833 5.391 4.556 0.002 0.000 0.371 329 H C -0.968 174.400 175.328 0.067 0.000 1.161 329 H CA -0.796 55.334 56.048 0.137 0.000 1.167 329 H CB 1.847 31.771 29.762 0.271 0.000 1.732 329 H HN 0.127 nan 8.280 nan 0.000 0.544 330 K N 0.471 120.979 120.400 0.181 0.000 2.498 330 K HA 0.362 4.683 4.320 0.002 0.000 0.254 330 K C -0.806 175.867 176.600 0.122 0.000 0.933 330 K CA -0.842 55.513 56.287 0.113 0.000 0.806 330 K CB 2.750 35.301 32.500 0.085 0.000 1.301 330 K HN 0.542 nan 8.250 nan 0.000 0.432 331 S N 2.236 118.013 115.700 0.129 0.000 2.533 331 S HA 0.066 4.538 4.470 0.002 0.000 0.282 331 S C 0.808 175.512 174.600 0.174 0.000 1.304 331 S CA -0.433 57.888 58.200 0.202 0.000 1.063 331 S CB 0.298 63.715 63.200 0.361 0.000 0.881 331 S HN 0.501 nan 8.310 nan 0.000 0.493 332 L N 5.748 127.036 121.223 0.109 0.000 2.509 332 L HA 0.269 4.610 4.340 0.002 0.000 0.222 332 L C 1.428 178.413 176.870 0.191 0.000 1.123 332 L CA 0.975 55.872 54.840 0.095 0.000 0.856 332 L CB -0.918 41.167 42.059 0.043 0.000 0.985 332 L HN 0.693 nan 8.230 nan 0.000 0.456 333 F N 0.560 120.473 119.950 -0.062 0.000 2.118 333 F HA -0.073 4.455 4.527 0.002 0.000 0.293 333 F C 1.942 177.745 175.800 0.005 0.000 1.102 333 F CA 1.378 59.302 58.000 -0.127 0.000 1.247 333 F CB -0.499 38.262 39.000 -0.397 0.000 1.017 333 F HN 0.340 nan 8.300 nan 0.000 0.475 334 D N -2.865 117.720 120.400 0.307 0.000 2.500 334 D HA 0.241 4.882 4.640 0.002 0.000 0.217 334 D C 1.608 178.006 176.300 0.164 0.000 1.159 334 D CA 0.778 54.907 54.000 0.215 0.000 0.828 334 D CB 0.161 41.104 40.800 0.238 0.000 1.039 334 D HN 0.339 nan 8.370 nan 0.000 0.512 335 G N 0.650 109.549 108.800 0.164 0.000 2.225 335 G HA2 -0.310 3.651 3.960 0.002 0.000 0.254 335 G HA3 -0.310 3.651 3.960 0.002 0.000 0.254 335 G C 0.651 175.615 174.900 0.107 0.000 0.988 335 G CA 0.590 45.759 45.100 0.115 0.000 0.625 335 G HN 0.858 nan 8.290 nan 0.000 0.527 336 T N -0.449 114.187 114.554 0.138 0.000 2.855 336 T HA 0.470 4.821 4.350 0.002 0.000 0.322 336 T C 0.647 175.391 174.700 0.073 0.000 1.088 336 T CA -0.011 62.148 62.100 0.098 0.000 1.104 336 T CB 1.687 70.619 68.868 0.107 0.000 0.996 336 T HN 1.021 nan 8.240 nan 0.000 0.549 337 L N 2.319 123.560 121.223 0.031 0.000 2.462 337 L HA 0.191 4.532 4.340 0.002 0.000 0.272 337 L C 1.131 177.960 176.870 -0.068 0.000 1.166 337 L CA 0.632 55.484 54.840 0.021 0.000 0.880 337 L CB 0.310 42.395 42.059 0.042 0.000 1.142 337 L HN 0.735 nan 8.230 nan 0.000 0.473 338 Q N 3.307 123.050 119.800 -0.094 0.000 2.342 338 Q HA 0.396 4.737 4.340 0.002 0.000 0.261 338 Q C 0.253 175.983 176.000 -0.451 0.000 0.841 338 Q CA 0.638 56.209 55.803 -0.386 0.000 0.969 338 Q CB 1.412 29.966 28.738 -0.306 0.000 1.136 338 Q HN 0.806 nan 8.270 nan 0.000 0.528 339 G N 1.152 109.992 108.800 0.065 0.000 2.704 339 G HA2 0.666 4.627 3.960 0.002 0.000 0.293 339 G HA3 0.666 4.627 3.960 0.002 0.000 0.293 339 G C -1.152 173.974 174.900 0.377 0.000 1.421 339 G CA -0.528 44.763 45.100 0.319 0.000 0.870 339 G HN 0.080 nan 8.290 nan 0.000 0.492 340 I N -1.538 119.267 120.570 0.392 0.000 2.918 340 I HA 0.642 4.813 4.170 0.002 0.000 0.301 340 I C -1.925 174.396 176.117 0.339 0.000 1.312 340 I CA -1.068 60.406 61.300 0.290 0.000 1.007 340 I CB 2.836 40.931 38.000 0.158 0.000 1.281 340 I HN 0.557 nan 8.210 nan 0.000 0.440 341 H N 3.643 122.837 119.070 0.207 0.000 2.717 341 H HA 0.519 5.077 4.556 0.002 0.000 0.366 341 H C -1.120 174.282 175.328 0.123 0.000 1.132 341 H CA -0.731 55.447 56.048 0.216 0.000 1.180 341 H CB 2.788 32.659 29.762 0.182 0.000 1.678 341 H HN 0.548 nan 8.280 nan 0.000 0.537 342 R N 1.757 122.458 120.500 0.335 0.000 2.298 342 R HA 0.062 4.403 4.340 0.002 0.000 0.310 342 R C 1.173 177.638 176.300 0.275 0.000 1.068 342 R CA 0.197 56.430 56.100 0.222 0.000 0.957 342 R CB 0.808 31.183 30.300 0.126 0.000 1.003 342 R HN 0.818 nan 8.270 nan 0.000 0.454 343 T N -1.521 113.117 114.554 0.140 0.000 2.915 343 T HA -0.149 4.203 4.350 0.002 0.000 0.269 343 T C 0.909 175.649 174.700 0.067 0.000 1.071 343 T CA 1.446 63.591 62.100 0.076 0.000 1.132 343 T CB 0.021 68.912 68.868 0.039 0.000 0.878 343 T HN 0.575 nan 8.240 nan 0.000 0.479 344 D N -0.084 120.363 120.400 0.078 0.000 2.389 344 D HA 0.173 4.814 4.640 0.002 0.000 0.206 344 D C 0.723 177.072 176.300 0.082 0.000 1.055 344 D CA 0.108 54.146 54.000 0.065 0.000 0.856 344 D CB 0.227 41.055 40.800 0.046 0.000 0.957 344 D HN 0.254 nan 8.370 nan 0.000 0.509 345 K N 0.201 120.670 120.400 0.115 0.000 2.480 345 K HA 0.366 4.687 4.320 0.002 0.000 0.258 345 K C -2.747 173.949 176.600 0.159 0.000 0.990 345 K CA -1.851 54.503 56.287 0.112 0.000 0.857 345 K CB 2.199 34.745 32.500 0.078 0.000 1.384 345 K HN -0.240 nan 8.250 nan 0.000 0.446 346 P HA 0.181 nan 4.420 nan 0.000 0.225 346 P C -1.198 176.138 177.300 0.060 0.000 1.768 346 P CA -0.061 63.112 63.100 0.121 0.000 0.943 346 P CB -0.199 31.548 31.700 0.078 0.000 1.936 347 A N 2.141 124.969 122.820 0.013 0.000 2.359 347 A HA 0.787 5.108 4.320 0.002 0.000 0.303 347 A C -0.825 176.698 177.584 -0.102 0.000 1.066 347 A CA -0.659 51.364 52.037 -0.023 0.000 0.730 347 A CB 1.158 20.149 19.000 -0.016 0.000 1.211 347 A HN 0.305 nan 8.150 nan 0.000 0.439 348 F N 0.606 120.360 119.950 -0.327 0.000 2.662 348 F HA 0.880 5.408 4.527 0.002 0.000 0.312 348 F C -0.295 175.527 175.800 0.038 0.000 1.113 348 F CA -0.442 57.424 58.000 -0.224 0.000 0.951 348 F CB 1.710 40.492 39.000 -0.364 0.000 1.344 348 F HN 0.784 nan 8.300 nan 0.000 0.462 349 S N 1.054 116.773 115.700 0.031 0.000 2.565 349 S HA 0.754 5.225 4.470 0.002 0.000 0.269 349 S C -2.026 172.697 174.600 0.205 0.000 1.153 349 S CA -0.698 57.482 58.200 -0.033 0.000 0.835 349 S CB 2.195 65.372 63.200 -0.039 0.000 1.122 349 S HN 0.986 nan 8.310 nan 0.000 0.462 350 F N 1.284 121.095 119.950 -0.232 0.000 2.540 350 F HA 0.602 5.130 4.527 0.002 0.000 0.317 350 F C 1.017 176.368 175.800 -0.749 0.000 1.104 350 F CA -0.843 56.895 58.000 -0.436 0.000 0.913 350 F CB 2.546 41.369 39.000 -0.295 0.000 1.170 350 F HN 0.806 nan 8.300 nan 0.000 0.450 351 Q N 3.174 122.063 119.800 -1.518 0.000 2.245 351 Q HA 0.222 4.563 4.340 0.002 0.000 0.201 351 Q C 0.904 176.327 176.000 -0.961 0.000 0.955 351 Q CA 1.374 56.389 55.803 -1.314 0.000 0.870 351 Q CB -0.143 27.833 28.738 -1.269 0.000 0.945 351 Q HN 0.870 nan 8.270 nan 0.000 0.461 352 G N -1.138 107.079 108.800 -0.973 0.000 2.574 352 G HA2 0.222 4.183 3.960 0.002 0.000 0.248 352 G HA3 0.222 4.183 3.960 0.002 0.000 0.248 352 G C -0.931 173.942 174.900 -0.045 0.000 1.422 352 G CA -0.566 44.401 45.100 -0.223 0.000 1.051 352 G HN 0.408 nan 8.290 nan 0.000 0.560 353 H N 0.459 119.645 119.070 0.193 0.000 2.786 353 H HA 0.213 4.770 4.556 0.002 0.000 0.284 353 H C -1.747 173.694 175.328 0.189 0.000 1.104 353 H CA -1.450 54.700 56.048 0.171 0.000 1.339 353 H CB 2.294 32.127 29.762 0.119 0.000 1.427 353 H HN 0.180 nan 8.280 nan 0.000 0.497 354 P HA -0.191 nan 4.420 nan 0.000 0.220 354 P C 1.598 179.119 177.300 0.368 0.000 1.148 354 P CA 1.073 64.266 63.100 0.154 0.000 0.803 354 P CB 0.395 32.029 31.700 -0.111 0.000 0.782 355 E N -0.098 120.358 120.200 0.427 0.000 2.481 355 E HA 0.009 4.360 4.350 0.002 0.000 0.195 355 E C 1.064 177.781 176.600 0.194 0.000 1.047 355 E CA 0.832 57.435 56.400 0.339 0.000 0.867 355 E CB -0.819 29.070 29.700 0.314 0.000 0.858 355 E HN 0.052 nan 8.360 nan 0.000 0.513 356 A N 1.268 124.228 122.820 0.234 0.000 5.481 356 A HA -0.359 3.962 4.320 0.002 0.000 0.318 356 A C 0.837 178.490 177.584 0.115 0.000 1.837 356 A CA 2.628 54.776 52.037 0.184 0.000 0.717 356 A CB -1.953 17.175 19.000 0.214 0.000 1.349 356 A HN 1.192 nan 8.150 nan 0.000 0.388 357 S N -0.732 115.025 115.700 0.095 0.000 3.488 357 S HA -0.008 4.463 4.470 0.002 0.000 0.492 357 S C -1.798 172.812 174.600 0.016 0.000 0.779 357 S CA 0.907 59.130 58.200 0.038 0.000 1.378 357 S CB -0.923 62.290 63.200 0.021 0.000 0.924 357 S HN 1.203 nan 8.310 nan 0.000 0.719 358 P HA 0.796 nan 4.420 nan 0.000 0.280 358 P C 0.631 177.968 177.300 0.062 0.000 1.272 358 P CA 0.728 63.837 63.100 0.016 0.000 0.819 358 P CB 1.120 32.810 31.700 -0.015 0.000 1.122 359 G N -0.229 108.617 108.800 0.077 0.000 2.381 359 G HA2 0.074 4.035 3.960 0.002 0.000 0.672 359 G HA3 0.074 4.035 3.960 0.002 0.000 0.672 359 G C -3.252 171.735 174.900 0.144 0.000 1.324 359 G CA -0.985 44.174 45.100 0.099 0.000 0.975 359 G HN 0.469 nan 8.290 nan 0.000 0.593 360 P HA 0.201 nan 4.420 nan 0.000 0.266 360 P C 0.238 177.683 177.300 0.243 0.000 1.195 360 P CA 0.230 63.389 63.100 0.098 0.000 0.768 360 P CB 0.021 31.766 31.700 0.076 0.000 0.838 361 H N 0.189 119.301 119.070 0.071 0.000 2.536 361 H HA -0.000 4.557 4.556 0.002 0.000 0.276 361 H C 0.624 175.994 175.328 0.070 0.000 1.019 361 H CA -0.258 55.838 56.048 0.079 0.000 1.159 361 H CB 0.066 29.872 29.762 0.074 0.000 1.373 361 H HN 0.413 nan 8.280 nan 0.000 0.584 362 D N 1.519 122.019 120.400 0.167 0.000 2.158 362 D HA -0.149 4.492 4.640 0.002 0.000 0.197 362 D C 2.026 178.362 176.300 0.060 0.000 0.995 362 D CA 1.213 55.274 54.000 0.101 0.000 0.846 362 D CB -0.012 40.835 40.800 0.078 0.000 0.941 362 D HN 0.454 nan 8.370 nan 0.000 0.456 363 A N -0.004 122.840 122.820 0.040 0.000 2.275 363 A HA 0.452 4.773 4.320 0.002 0.000 0.212 363 A C 2.081 179.636 177.584 -0.048 0.000 1.201 363 A CA 0.834 52.806 52.037 -0.108 0.000 0.843 363 A CB -0.164 18.656 19.000 -0.299 0.000 0.873 363 A HN 0.145 nan 8.150 nan 0.000 0.492 364 A N 1.916 124.799 122.820 0.106 0.000 1.903 364 A HA -0.128 4.193 4.320 0.002 0.000 0.219 364 A C 0.220 177.957 177.584 0.255 0.000 1.191 364 A CA 2.035 54.217 52.037 0.242 0.000 0.638 364 A CB -1.622 17.474 19.000 0.160 0.000 0.823 364 A HN 0.471 nan 8.150 nan 0.000 0.451 365 P HA -0.151 nan 4.420 nan 0.000 0.222 365 P C 1.262 178.608 177.300 0.077 0.000 1.142 365 P CA 0.781 63.940 63.100 0.097 0.000 0.788 365 P CB -0.209 31.519 31.700 0.047 0.000 0.767 366 L N -2.156 119.061 121.223 -0.010 0.000 2.127 366 L HA -0.154 4.187 4.340 0.002 0.000 0.211 366 L C 2.371 179.168 176.870 -0.122 0.000 1.089 366 L CA 1.673 56.459 54.840 -0.090 0.000 0.757 366 L CB -1.083 40.795 42.059 -0.301 0.000 0.899 366 L HN -0.133 nan 8.230 nan 0.000 0.434 367 F N -0.289 119.656 119.950 -0.009 0.000 2.146 367 F HA -0.193 4.335 4.527 0.002 0.000 0.298 367 F C 2.299 178.138 175.800 0.066 0.000 1.096 367 F CA 1.235 59.258 58.000 0.038 0.000 1.275 367 F CB -0.545 38.516 39.000 0.101 0.000 1.008 367 F HN 0.136 nan 8.300 nan 0.000 0.480 368 D N -1.028 119.525 120.400 0.255 0.000 2.133 368 D HA -0.254 4.387 4.640 0.002 0.000 0.195 368 D C 2.057 178.434 176.300 0.128 0.000 0.997 368 D CA 1.737 55.830 54.000 0.156 0.000 0.840 368 D CB -0.702 40.166 40.800 0.113 0.000 0.947 368 D HN 0.301 nan 8.370 nan 0.000 0.452 369 H N 0.095 119.146 119.070 -0.032 0.000 2.387 369 H HA -0.133 4.424 4.556 0.002 0.000 0.299 369 H C 1.830 177.104 175.328 -0.091 0.000 1.090 369 H CA 0.973 56.922 56.048 -0.165 0.000 1.332 369 H CB -0.592 28.914 29.762 -0.427 0.000 1.386 369 H HN 0.021 nan 8.280 nan 0.000 0.516 370 F N 1.036 120.835 119.950 -0.252 0.000 2.134 370 F HA -0.162 4.367 4.527 0.002 0.000 0.299 370 F C 2.067 177.771 175.800 -0.159 0.000 1.097 370 F CA 0.906 58.800 58.000 -0.177 0.000 1.264 370 F CB -0.692 38.223 39.000 -0.141 0.000 1.001 370 F HN 0.148 nan 8.300 nan 0.000 0.479 371 I N 0.399 120.915 120.570 -0.091 0.000 2.286 371 I HA -0.253 3.918 4.170 0.002 0.000 0.248 371 I C 2.415 178.390 176.117 -0.237 0.000 1.115 371 I CA 1.112 62.247 61.300 -0.274 0.000 1.392 371 I CB -1.600 36.335 38.000 -0.108 0.000 1.065 371 I HN 0.255 nan 8.210 nan 0.000 0.418 372 E N 0.731 120.876 120.200 -0.092 0.000 2.118 372 E HA -0.194 4.157 4.350 0.002 0.000 0.195 372 E C 2.391 178.957 176.600 -0.058 0.000 0.992 372 E CA 0.980 57.357 56.400 -0.039 0.000 0.804 372 E CB 0.054 29.794 29.700 0.067 0.000 0.741 372 E HN 0.457 nan 8.360 nan 0.000 0.458 373 L N 0.177 121.344 121.223 -0.094 0.000 2.072 373 L HA -0.134 4.207 4.340 0.002 0.000 0.205 373 L C 2.406 179.243 176.870 -0.056 0.000 1.079 373 L CA 0.607 55.416 54.840 -0.052 0.000 0.752 373 L CB -0.312 41.721 42.059 -0.043 0.000 0.906 373 L HN 0.161 nan 8.230 nan 0.000 0.436 374 I N 0.084 120.535 120.570 -0.197 0.000 2.113 374 I HA -0.304 3.867 4.170 0.002 0.000 0.238 374 I C 2.461 178.460 176.117 -0.197 0.000 1.070 374 I CA 1.478 62.615 61.300 -0.271 0.000 1.332 374 I CB -0.364 37.278 38.000 -0.597 0.000 1.044 374 I HN 0.228 nan 8.210 nan 0.000 0.402 375 E N 0.217 120.222 120.200 -0.325 0.000 2.147 375 E HA -0.357 3.994 4.350 0.002 0.000 0.199 375 E C 2.130 178.713 176.600 -0.028 0.000 1.005 375 E CA 1.876 58.181 56.400 -0.159 0.000 0.810 375 E CB -0.172 29.469 29.700 -0.099 0.000 0.736 375 E HN 0.564 nan 8.360 nan 0.000 0.460 376 Q N -0.258 119.538 119.800 -0.007 0.000 2.137 376 Q HA -0.190 4.151 4.340 0.002 0.000 0.198 376 Q C 1.992 178.032 176.000 0.067 0.000 0.960 376 Q CA 0.975 56.797 55.803 0.031 0.000 0.847 376 Q CB -0.279 28.483 28.738 0.040 0.000 0.915 376 Q HN 0.444 nan 8.270 nan 0.000 0.448 377 Y N 1.127 121.403 120.300 -0.041 0.000 2.114 377 Y HA -0.168 4.383 4.550 0.002 0.000 0.284 377 Y C 2.094 177.988 175.900 -0.010 0.000 1.143 377 Y CA 1.837 59.924 58.100 -0.021 0.000 1.135 377 Y CB 0.087 38.528 38.460 -0.032 0.000 0.980 377 Y HN 0.023 nan 8.280 nan 0.000 0.499 378 R N 0.336 120.815 120.500 -0.036 0.000 2.241 378 R HA -0.134 4.208 4.340 0.002 0.000 0.224 378 R C 2.150 178.406 176.300 -0.073 0.000 1.101 378 R CA 1.222 57.273 56.100 -0.082 0.000 0.995 378 R CB -0.155 30.174 30.300 0.048 0.000 0.870 378 R HN 0.321 nan 8.270 nan 0.000 0.463 379 K N -0.279 120.094 120.400 -0.045 0.000 2.288 379 K HA -0.015 4.307 4.320 0.002 0.000 0.201 379 K C 0.221 176.788 176.600 -0.055 0.000 1.048 379 K CA 0.833 57.103 56.287 -0.029 0.000 0.956 379 K CB 0.346 32.843 32.500 -0.005 0.000 0.746 379 K HN 0.092 nan 8.250 nan 0.000 0.461 380 T N 0.000 114.489 114.554 -0.108 0.000 3.816 380 T HA 0.000 4.351 4.350 0.002 0.000 0.228 380 T CA 0.000 62.020 62.100 -0.133 0.000 1.349 380 T CB 0.000 68.805 68.868 -0.105 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658