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 1kee_1_D 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 0.000 176.121 176.117 0.007 0.000 1.063 2 I CA 0.000 61.303 61.300 0.005 0.000 1.566 2 I CB 0.000 38.003 38.000 0.005 0.000 1.214 3 K N 5.582 125.987 120.400 0.009 0.000 2.473 3 K HA 0.602 4.922 4.320 0.001 0.000 0.246 3 K C -0.658 175.950 176.600 0.014 0.000 1.011 3 K CA -0.503 55.790 56.287 0.010 0.000 0.984 3 K CB 1.395 33.899 32.500 0.007 0.000 1.250 3 K HN 0.624 nan 8.250 nan 0.000 0.454 4 S N 1.304 117.016 115.700 0.019 0.000 2.601 4 S HA 0.672 5.142 4.470 0.001 0.000 0.271 4 S C -0.337 174.280 174.600 0.027 0.000 1.305 4 S CA -0.747 57.472 58.200 0.031 0.000 1.022 4 S CB 1.457 64.682 63.200 0.042 0.000 0.940 4 S HN 0.657 nan 8.310 nan 0.000 0.525 5 A N 1.160 124.001 122.820 0.035 0.000 2.574 5 A HA 0.789 5.109 4.320 0.001 0.000 0.297 5 A C -1.550 176.042 177.584 0.014 0.000 1.062 5 A CA -0.685 51.363 52.037 0.018 0.000 0.686 5 A CB 1.258 20.260 19.000 0.003 0.000 1.285 5 A HN 0.819 nan 8.150 nan 0.000 0.403 6 L N 1.088 122.302 121.223 -0.016 0.000 2.466 6 L HA 0.916 5.256 4.340 0.001 0.000 0.258 6 L C -2.092 174.744 176.870 -0.057 0.000 0.973 6 L CA -0.625 54.172 54.840 -0.071 0.000 0.826 6 L CB 2.069 44.074 42.059 -0.091 0.000 1.372 6 L HN 0.908 nan 8.230 nan 0.000 0.409 7 L N 4.960 126.153 121.223 -0.050 0.000 2.376 7 L HA 0.859 5.199 4.340 0.001 0.000 0.275 7 L C -1.581 175.335 176.870 0.076 0.000 0.987 7 L CA -0.294 54.557 54.840 0.018 0.000 0.828 7 L CB 1.950 44.024 42.059 0.026 0.000 1.249 7 L HN 0.464 nan 8.230 nan 0.000 0.409 8 V N 5.692 125.632 119.914 0.043 0.000 2.656 8 V HA 0.498 4.619 4.120 0.001 0.000 0.307 8 V C 0.058 176.192 176.094 0.068 0.000 1.051 8 V CA -0.708 61.621 62.300 0.049 0.000 0.893 8 V CB 1.714 33.534 31.823 -0.005 0.000 0.999 8 V HN 0.660 nan 8.190 nan 0.000 0.426 9 L N 2.039 123.322 121.223 0.100 0.000 2.416 9 L HA 0.461 4.801 4.340 0.001 0.000 0.262 9 L C 1.638 178.543 176.870 0.058 0.000 1.093 9 L CA -0.408 54.486 54.840 0.090 0.000 0.801 9 L CB 1.118 43.261 42.059 0.140 0.000 1.191 9 L HN 0.724 nan 8.230 nan 0.000 0.459 10 E N 0.854 121.090 120.200 0.059 0.000 2.086 10 E HA -0.272 4.078 4.350 0.001 0.000 0.200 10 E C 1.065 177.691 176.600 0.045 0.000 1.012 10 E CA 1.953 58.387 56.400 0.056 0.000 0.812 10 E CB 0.059 29.798 29.700 0.065 0.000 0.743 10 E HN 0.769 nan 8.360 nan 0.000 0.453 11 D N -1.233 119.193 120.400 0.045 0.000 2.378 11 D HA -0.050 4.591 4.640 0.001 0.000 0.227 11 D C 1.244 177.554 176.300 0.017 0.000 1.012 11 D CA 1.044 55.063 54.000 0.032 0.000 0.905 11 D CB 0.227 41.048 40.800 0.036 0.000 0.895 11 D HN 0.323 nan 8.370 nan 0.000 0.532 12 G N -0.590 108.220 108.800 0.016 0.000 2.234 12 G HA2 -0.270 3.691 3.960 0.001 0.000 0.235 12 G HA3 -0.270 3.691 3.960 0.001 0.000 0.235 12 G C 0.503 175.382 174.900 -0.034 0.000 0.997 12 G CA 0.236 45.333 45.100 -0.004 0.000 0.623 12 G HN 0.479 nan 8.290 nan 0.000 0.514 13 T N 2.037 116.569 114.554 -0.036 0.000 2.908 13 T HA 0.408 4.758 4.350 0.001 0.000 0.301 13 T C 0.305 174.876 174.700 -0.215 0.000 1.019 13 T CA 0.705 62.724 62.100 -0.136 0.000 1.152 13 T CB 1.004 69.819 68.868 -0.088 0.000 0.966 13 T HN 0.502 nan 8.240 nan 0.000 0.540 14 Q N 1.446 120.992 119.800 -0.424 0.000 2.309 14 Q HA 0.561 4.901 4.340 0.001 0.000 0.264 14 Q C -1.226 174.323 176.000 -0.751 0.000 1.008 14 Q CA -0.572 54.980 55.803 -0.418 0.000 0.853 14 Q CB 1.681 30.285 28.738 -0.224 0.000 1.314 14 Q HN 0.589 nan 8.270 nan 0.000 0.448 15 F N 1.554 121.357 119.950 -0.246 0.000 2.539 15 F HA 0.335 4.863 4.527 0.001 0.000 0.328 15 F C -0.111 175.528 175.800 -0.268 0.000 1.148 15 F CA -0.758 57.142 58.000 -0.166 0.000 0.940 15 F CB 1.287 40.221 39.000 -0.110 0.000 1.194 15 F HN 0.407 nan 8.300 nan 0.000 0.438 16 H N 1.986 121.111 119.070 0.091 0.000 2.467 16 H HA 0.748 5.305 4.556 0.001 0.000 0.326 16 H C 0.209 175.564 175.328 0.045 0.000 1.094 16 H CA -0.442 55.636 56.048 0.049 0.000 1.253 16 H CB 1.954 31.721 29.762 0.007 0.000 1.439 16 H HN 0.878 nan 8.280 nan 0.000 0.479 17 G N 1.809 110.687 108.800 0.131 0.000 2.827 17 G HA2 0.298 4.258 3.960 0.001 0.000 0.202 17 G HA3 0.298 4.258 3.960 0.001 0.000 0.202 17 G C -1.147 173.781 174.900 0.046 0.000 1.185 17 G CA -0.788 44.355 45.100 0.071 0.000 0.920 17 G HN 0.510 nan 8.290 nan 0.000 0.550 18 R N -0.191 120.320 120.500 0.019 0.000 2.670 18 R HA 0.704 5.044 4.340 0.001 0.000 0.289 18 R C -0.388 175.912 176.300 -0.000 0.000 0.965 18 R CA -0.329 55.777 56.100 0.010 0.000 0.899 18 R CB 1.807 32.109 30.300 0.003 0.000 1.173 18 R HN 0.780 nan 8.270 nan 0.000 0.456 19 A N 4.740 127.561 122.820 0.002 0.000 2.366 19 A HA 0.336 4.656 4.320 0.001 0.000 0.272 19 A C 0.729 178.311 177.584 -0.004 0.000 1.135 19 A CA -0.566 51.470 52.037 -0.002 0.000 0.804 19 A CB -0.189 18.813 19.000 0.002 0.000 1.064 19 A HN 0.889 nan 8.150 nan 0.000 0.499 20 I N -0.037 120.529 120.570 -0.008 0.000 4.338 20 I HA 0.491 4.661 4.170 0.001 0.000 0.329 20 I C 0.614 176.733 176.117 0.003 0.000 1.378 20 I CA 0.091 61.388 61.300 -0.006 0.000 1.170 20 I CB 0.324 38.313 38.000 -0.017 0.000 1.206 20 I HN 0.551 nan 8.210 nan 0.000 0.432 21 G N 1.103 109.904 108.800 0.001 0.000 3.247 21 G HA2 0.756 4.717 3.960 0.001 0.000 0.199 21 G HA3 0.756 4.717 3.960 0.001 0.000 0.199 21 G C -0.618 174.284 174.900 0.004 0.000 1.172 21 G CA -0.226 44.878 45.100 0.007 0.000 0.844 21 G HN 0.278 nan 8.290 nan 0.000 0.619 22 A N -0.802 122.019 122.820 0.001 0.000 2.429 22 A HA 0.554 4.875 4.320 0.001 0.000 0.242 22 A C 0.538 178.120 177.584 -0.003 0.000 1.088 22 A CA 0.385 52.420 52.037 -0.003 0.000 0.784 22 A CB -0.172 18.824 19.000 -0.007 0.000 1.038 22 A HN 0.533 nan 8.150 nan 0.000 0.501 23 T N 0.552 115.104 114.554 -0.003 0.000 2.817 23 T HA 0.597 4.948 4.350 0.001 0.000 0.293 23 T C 0.632 175.331 174.700 -0.001 0.000 0.964 23 T CA 0.943 63.042 62.100 -0.001 0.000 1.085 23 T CB 0.786 69.654 68.868 0.000 0.000 0.921 23 T HN 1.738 nan 8.240 nan 0.000 0.502 24 G N 1.973 110.772 108.800 -0.001 0.000 2.356 24 G HA2 0.394 4.354 3.960 0.001 0.000 0.266 24 G HA3 0.394 4.354 3.960 0.001 0.000 0.266 24 G C -0.967 173.931 174.900 -0.002 0.000 1.312 24 G CA -0.142 44.958 45.100 -0.000 0.000 0.922 24 G HN 1.085 nan 8.290 nan 0.000 0.480 25 S N -1.024 114.675 115.700 -0.002 0.000 2.569 25 S HA 0.958 5.428 4.470 0.001 0.000 0.280 25 S C -0.460 174.134 174.600 -0.010 0.000 1.111 25 S CA 0.506 58.703 58.200 -0.006 0.000 0.887 25 S CB 1.881 65.081 63.200 0.001 0.000 1.095 25 S HN 2.464 nan 8.310 nan 0.000 0.476 26 A N 1.876 124.682 122.820 -0.024 0.000 2.398 26 A HA 0.781 5.101 4.320 0.001 0.000 0.301 26 A C -1.057 176.483 177.584 -0.074 0.000 1.041 26 A CA -0.735 51.277 52.037 -0.041 0.000 0.711 26 A CB 1.501 20.474 19.000 -0.046 0.000 1.240 26 A HN 1.269 nan 8.150 nan 0.000 0.420 27 V N 0.910 120.760 119.914 -0.106 0.000 2.680 27 V HA 0.981 5.102 4.120 0.001 0.000 0.309 27 V C 0.541 176.348 176.094 -0.477 0.000 1.052 27 V CA 0.191 62.363 62.300 -0.214 0.000 0.908 27 V CB 1.349 33.106 31.823 -0.111 0.000 1.001 27 V HN 1.810 nan 8.190 nan 0.000 0.431 28 G N 2.337 110.709 108.800 -0.713 0.000 2.320 28 G HA2 0.445 4.405 3.960 0.001 0.000 0.296 28 G HA3 0.445 4.405 3.960 0.001 0.000 0.296 28 G C -1.554 172.960 174.900 -0.644 0.000 1.306 28 G CA -0.652 43.858 45.100 -0.983 0.000 0.836 28 G HN 0.842 nan 8.290 nan 0.000 0.517 29 E N -0.400 119.581 120.200 -0.366 0.000 2.313 29 E HA 0.486 4.837 4.350 0.001 0.000 0.276 29 E C -0.433 176.114 176.600 -0.088 0.000 1.031 29 E CA -0.532 55.814 56.400 -0.090 0.000 0.857 29 E CB 1.337 31.084 29.700 0.078 0.000 1.040 29 E HN 0.268 nan 8.360 nan 0.000 0.408 30 V N 5.421 125.297 119.914 -0.063 0.000 2.439 30 V HA 0.351 4.471 4.120 0.001 0.000 0.282 30 V C 0.033 176.086 176.094 -0.069 0.000 1.039 30 V CA -0.355 61.901 62.300 -0.073 0.000 0.913 30 V CB 1.104 32.886 31.823 -0.069 0.000 0.983 30 V HN 0.596 nan 8.190 nan 0.000 0.460 31 V N 2.894 122.738 119.914 -0.118 0.000 3.078 31 V HA 0.806 4.926 4.120 0.001 0.000 0.311 31 V C -0.985 175.028 176.094 -0.135 0.000 1.138 31 V CA -1.048 61.114 62.300 -0.229 0.000 1.007 31 V CB 2.050 33.547 31.823 -0.544 0.000 1.045 31 V HN 0.744 nan 8.190 nan 0.000 0.432 32 F N 1.207 121.046 119.950 -0.184 0.000 2.495 32 F HA 0.799 5.327 4.527 0.001 0.000 0.327 32 F C -0.646 175.145 175.800 -0.015 0.000 1.103 32 F CA -0.934 56.996 58.000 -0.116 0.000 0.949 32 F CB 1.664 40.592 39.000 -0.120 0.000 1.142 32 F HN 0.688 nan 8.300 nan 0.000 0.457 33 N N 1.699 120.522 118.700 0.206 0.000 2.314 33 N HA 0.198 4.939 4.740 0.001 0.000 0.294 33 N C 0.228 175.898 175.510 0.268 0.000 1.029 33 N CA -0.102 53.079 53.050 0.219 0.000 0.845 33 N CB 2.207 40.785 38.487 0.151 0.000 1.321 33 N HN 0.921 nan 8.380 nan 0.000 0.481 34 T N -0.951 113.779 114.554 0.294 0.000 3.129 34 T HA 0.129 4.479 4.350 0.001 0.000 0.251 34 T C 0.261 175.078 174.700 0.196 0.000 1.117 34 T CA -0.153 62.097 62.100 0.251 0.000 1.034 34 T CB -0.297 68.731 68.868 0.268 0.000 0.968 34 T HN 0.273 nan 8.240 nan 0.000 0.526 35 S N 2.290 118.098 115.700 0.180 0.000 2.509 35 S HA 0.236 4.706 4.470 0.001 0.000 0.287 35 S C 1.230 175.909 174.600 0.132 0.000 1.248 35 S CA -0.320 57.964 58.200 0.140 0.000 1.089 35 S CB 0.302 63.576 63.200 0.125 0.000 0.900 35 S HN 0.436 nan 8.310 nan 0.000 0.496 36 M N 2.080 121.721 119.600 0.068 0.000 2.394 36 M HA -0.040 4.441 4.480 0.001 0.000 0.264 36 M C 1.047 177.317 176.300 -0.050 0.000 1.073 36 M CA 0.713 55.987 55.300 -0.044 0.000 1.111 36 M CB -0.453 32.016 32.600 -0.217 0.000 1.401 36 M HN 0.709 nan 8.290 nan 0.000 0.448 37 T N -3.839 110.718 114.554 0.005 0.000 2.887 37 T HA 0.685 5.035 4.350 0.001 0.000 0.292 37 T C 0.636 175.331 174.700 -0.008 0.000 1.087 37 T CA -0.119 61.982 62.100 0.002 0.000 1.009 37 T CB 2.096 70.935 68.868 -0.049 0.000 1.203 37 T HN 0.322 nan 8.240 nan 0.000 0.518 38 G N 0.339 109.065 108.800 -0.124 0.000 2.159 38 G HA2 -0.317 3.643 3.960 0.001 0.000 0.227 38 G HA3 -0.317 3.643 3.960 0.001 0.000 0.227 38 G C 0.532 175.335 174.900 -0.162 0.000 0.986 38 G CA 0.772 45.780 45.100 -0.154 0.000 0.651 38 G HN 1.357 nan 8.290 nan 0.000 0.523 39 Y N -0.402 119.880 120.300 -0.030 0.000 2.114 39 Y HA -0.201 4.350 4.550 0.001 0.000 0.282 39 Y C 2.496 178.359 175.900 -0.062 0.000 1.165 39 Y CA 2.287 60.364 58.100 -0.040 0.000 1.148 39 Y CB -0.840 37.605 38.460 -0.026 0.000 0.972 39 Y HN 0.442 nan 8.280 nan 0.000 0.504 40 Q N 0.536 120.108 119.800 -0.381 0.000 2.050 40 Q HA -0.242 4.099 4.340 0.001 0.000 0.202 40 Q C 1.929 177.869 176.000 -0.100 0.000 0.980 40 Q CA 2.190 57.870 55.803 -0.205 0.000 0.840 40 Q CB -0.072 28.429 28.738 -0.395 0.000 0.898 40 Q HN 0.677 nan 8.270 nan 0.000 0.424 41 E N 0.485 120.605 120.200 -0.133 0.000 2.085 41 E HA -0.188 4.163 4.350 0.001 0.000 0.194 41 E C 1.866 178.487 176.600 0.036 0.000 0.994 41 E CA 1.532 57.903 56.400 -0.048 0.000 0.801 41 E CB -0.147 29.514 29.700 -0.064 0.000 0.743 41 E HN 0.418 nan 8.360 nan 0.000 0.453 42 I N 0.246 120.836 120.570 0.033 0.000 2.179 42 I HA -0.264 3.907 4.170 0.001 0.000 0.242 42 I C 2.061 178.204 176.117 0.042 0.000 1.088 42 I CA 0.958 62.306 61.300 0.079 0.000 1.357 42 I CB -0.109 37.889 38.000 -0.002 0.000 1.051 42 I HN 0.099 nan 8.210 nan 0.000 0.409 43 L N 0.052 121.283 121.223 0.012 0.000 2.131 43 L HA -0.177 4.164 4.340 0.001 0.000 0.210 43 L C 2.321 179.257 176.870 0.110 0.000 1.092 43 L CA 1.729 56.585 54.840 0.027 0.000 0.759 43 L CB -0.796 41.304 42.059 0.068 0.000 0.903 43 L HN 0.422 nan 8.230 nan 0.000 0.435 44 T N -4.611 110.020 114.554 0.128 0.000 3.144 44 T HA 0.007 4.357 4.350 0.001 0.000 0.249 44 T C 0.433 175.303 174.700 0.283 0.000 1.089 44 T CA -0.405 61.795 62.100 0.167 0.000 0.989 44 T CB -0.326 68.610 68.868 0.114 0.000 0.992 44 T HN 0.021 nan 8.240 nan 0.000 0.540 45 D N 2.306 122.885 120.400 0.298 0.000 2.317 45 D HA 0.244 4.885 4.640 0.001 0.000 0.252 45 D C -1.656 174.796 176.300 0.253 0.000 1.174 45 D CA -2.643 51.517 54.000 0.266 0.000 0.866 45 D CB 1.890 42.862 40.800 0.287 0.000 1.127 45 D HN -0.041 nan 8.370 nan 0.000 0.467 46 P HA -0.089 nan 4.420 nan 0.000 0.218 46 P C 1.139 178.358 177.300 -0.134 0.000 1.148 46 P CA 0.816 63.665 63.100 -0.419 0.000 0.822 46 P CB 0.199 31.570 31.700 -0.549 0.000 0.784 47 S N -1.818 113.834 115.700 -0.080 0.000 2.465 47 S HA -0.163 4.308 4.470 0.001 0.000 0.241 47 S C 1.070 175.580 174.600 -0.150 0.000 1.000 47 S CA 1.076 59.204 58.200 -0.120 0.000 0.964 47 S CB -1.041 62.048 63.200 -0.186 0.000 0.763 47 S HN 0.269 nan 8.310 nan 0.000 0.512 48 Y N 1.345 121.700 120.300 0.092 0.000 2.468 48 Y HA 0.343 4.894 4.550 0.001 0.000 0.268 48 Y C 1.261 177.226 175.900 0.109 0.000 1.177 48 Y CA -0.768 57.392 58.100 0.100 0.000 1.265 48 Y CB -0.224 38.290 38.460 0.089 0.000 1.103 48 Y HN 0.062 nan 8.280 nan 0.000 0.522 49 S N 0.986 116.825 115.700 0.231 0.000 2.575 49 S HA 0.047 4.517 4.470 0.001 0.000 0.295 49 S C 0.918 175.627 174.600 0.182 0.000 1.267 49 S CA 0.086 58.414 58.200 0.214 0.000 1.074 49 S CB -0.038 63.264 63.200 0.170 0.000 0.829 49 S HN 0.632 nan 8.310 nan 0.000 0.497 50 R N 1.000 121.593 120.500 0.155 0.000 3.936 50 R HA -0.143 4.197 4.340 0.001 0.000 0.366 50 R C -0.450 175.871 176.300 0.036 0.000 1.158 50 R CA 1.185 57.355 56.100 0.117 0.000 0.969 50 R CB -1.691 28.752 30.300 0.239 0.000 1.504 50 R HN 0.768 nan 8.270 nan 0.000 0.538 51 Q N -0.122 119.720 119.800 0.069 0.000 2.342 51 Q HA 0.548 4.889 4.340 0.001 0.000 0.267 51 Q C -0.554 175.437 176.000 -0.014 0.000 1.038 51 Q CA -0.867 54.960 55.803 0.040 0.000 0.832 51 Q CB 2.078 30.913 28.738 0.163 0.000 1.323 51 Q HN 0.141 nan 8.270 nan 0.000 0.448 52 I N 2.530 123.054 120.570 -0.077 0.000 2.297 52 I HA 0.172 4.343 4.170 0.001 0.000 0.291 52 I C -0.593 175.456 176.117 -0.113 0.000 1.033 52 I CA -0.632 60.607 61.300 -0.101 0.000 1.253 52 I CB 1.178 39.104 38.000 -0.124 0.000 1.396 52 I HN 0.266 nan 8.210 nan 0.000 0.476 53 V N 5.958 125.789 119.914 -0.139 0.000 2.427 53 V HA 0.166 4.286 4.120 0.001 0.000 0.268 53 V C 0.453 176.459 176.094 -0.147 0.000 1.046 53 V CA -0.127 62.059 62.300 -0.191 0.000 0.970 53 V CB 0.639 32.262 31.823 -0.333 0.000 1.001 53 V HN 0.670 nan 8.190 nan 0.000 0.476 54 T N 7.109 121.592 114.554 -0.118 0.000 2.771 54 T HA 0.616 4.967 4.350 0.001 0.000 0.281 54 T C -0.250 174.428 174.700 -0.037 0.000 0.982 54 T CA -0.343 61.700 62.100 -0.094 0.000 0.978 54 T CB 0.967 69.773 68.868 -0.102 0.000 0.930 54 T HN 0.364 nan 8.240 nan 0.000 0.447 55 L N 3.283 124.477 121.223 -0.048 0.000 2.287 55 L HA 0.329 4.670 4.340 0.001 0.000 0.287 55 L C 2.028 178.895 176.870 -0.006 0.000 1.022 55 L CA -0.744 54.099 54.840 0.005 0.000 0.814 55 L CB 1.460 43.526 42.059 0.012 0.000 1.217 55 L HN 0.846 nan 8.230 nan 0.000 0.420 56 T N -0.318 114.267 114.554 0.052 0.000 2.867 56 T HA -0.199 4.152 4.350 0.001 0.000 0.268 56 T C 0.673 175.371 174.700 -0.003 0.000 1.057 56 T CA 0.663 62.764 62.100 0.002 0.000 1.136 56 T CB -0.245 68.640 68.868 0.028 0.000 0.874 56 T HN 0.338 nan 8.240 nan 0.000 0.466 57 Y N 5.009 125.301 120.300 -0.013 0.000 2.605 57 Y HA 0.251 4.801 4.550 0.001 0.000 0.336 57 Y C -1.460 174.398 175.900 -0.070 0.000 1.111 57 Y CA -3.016 55.074 58.100 -0.017 0.000 1.422 57 Y CB 0.890 39.369 38.460 0.031 0.000 1.193 57 Y HN -0.006 nan 8.280 nan 0.000 0.526 58 P HA -0.214 nan 4.420 nan 0.000 0.215 58 P C -0.289 176.526 177.300 -0.808 0.000 1.157 58 P CA 1.689 64.296 63.100 -0.822 0.000 0.874 58 P CB 0.103 31.321 31.700 -0.804 0.000 0.790 59 H N 0.144 118.795 119.070 -0.699 0.000 2.640 59 H HA 0.269 4.825 4.556 0.001 0.000 0.297 59 H C 0.123 175.430 175.328 -0.035 0.000 1.073 59 H CA -0.332 55.586 56.048 -0.216 0.000 1.305 59 H CB 0.506 30.257 29.762 -0.018 0.000 1.404 59 H HN 0.044 nan 8.280 nan 0.000 0.459 60 I N 1.705 122.241 120.570 -0.057 0.000 2.410 60 I HA 0.248 4.419 4.170 0.001 0.000 0.286 60 I C 1.174 176.993 176.117 -0.497 0.000 1.009 60 I CA -0.227 60.905 61.300 -0.281 0.000 1.111 60 I CB 1.259 39.078 38.000 -0.302 0.000 1.262 60 I HN 0.912 nan 8.210 nan 0.000 0.443 61 G N 5.107 113.451 108.800 -0.759 0.000 2.227 61 G HA2 -0.225 3.736 3.960 0.001 0.000 0.168 61 G HA3 -0.225 3.736 3.960 0.001 0.000 0.168 61 G C 0.781 175.675 174.900 -0.010 0.000 1.006 61 G CA -0.292 44.540 45.100 -0.446 0.000 0.684 61 G HN 0.449 nan 8.290 nan 0.000 0.489 62 N N 0.506 119.255 118.700 0.081 0.000 2.132 62 N HA -0.129 4.611 4.740 0.001 0.000 0.191 62 N C 2.344 177.922 175.510 0.114 0.000 1.015 62 N CA 2.261 55.377 53.050 0.110 0.000 0.864 62 N CB -0.223 38.348 38.487 0.140 0.000 1.006 62 N HN 1.148 nan 8.380 nan 0.000 0.430 63 V N -4.031 115.995 119.914 0.186 0.000 3.483 63 V HA 0.540 4.660 4.120 0.001 0.000 0.301 63 V C 1.124 177.254 176.094 0.059 0.000 1.389 63 V CA 0.263 62.614 62.300 0.085 0.000 1.101 63 V CB -0.317 31.512 31.823 0.009 0.000 0.971 63 V HN 0.339 nan 8.190 nan 0.000 0.434 64 G N 1.576 110.455 108.800 0.131 0.000 2.547 64 G HA2 -0.126 3.834 3.960 0.001 0.000 0.271 64 G HA3 -0.126 3.834 3.960 0.001 0.000 0.271 64 G C 0.153 175.058 174.900 0.008 0.000 1.209 64 G CA 0.915 46.052 45.100 0.062 0.000 0.959 64 G HN 1.902 nan 8.290 nan 0.000 0.563 65 T N -2.171 112.312 114.554 -0.120 0.000 2.816 65 T HA 0.728 5.079 4.350 0.001 0.000 0.299 65 T C -0.720 173.856 174.700 -0.207 0.000 1.230 65 T CA 0.244 62.173 62.100 -0.285 0.000 1.007 65 T CB 2.169 70.662 68.868 -0.626 0.000 1.289 65 T HN 2.467 nan 8.240 nan 0.000 0.508 66 N N -1.102 117.466 118.700 -0.220 0.000 2.745 66 N HA 0.340 5.081 4.740 0.001 0.000 0.256 66 N C -0.470 174.994 175.510 -0.078 0.000 1.268 66 N CA -0.761 52.221 53.050 -0.115 0.000 0.887 66 N CB 0.796 39.206 38.487 -0.128 0.000 1.575 66 N HN 0.367 nan 8.380 nan 0.000 0.496 67 D N 0.605 121.008 120.400 0.005 0.000 2.123 67 D HA -0.121 4.520 4.640 0.001 0.000 0.196 67 D C 1.833 178.145 176.300 0.020 0.000 0.992 67 D CA 2.047 56.077 54.000 0.050 0.000 0.833 67 D CB -0.577 40.271 40.800 0.081 0.000 0.954 67 D HN 0.717 nan 8.370 nan 0.000 0.455 68 A N 0.909 123.723 122.820 -0.011 0.000 2.024 68 A HA -0.166 4.155 4.320 0.001 0.000 0.220 68 A C 1.165 178.662 177.584 -0.145 0.000 1.164 68 A CA 1.388 53.397 52.037 -0.046 0.000 0.643 68 A CB -0.181 18.770 19.000 -0.082 0.000 0.806 68 A HN 0.034 nan 8.150 nan 0.000 0.451 69 D N 0.439 120.735 120.400 -0.174 0.000 2.370 69 D HA 0.125 4.765 4.640 0.001 0.000 0.230 69 D C -0.181 176.052 176.300 -0.112 0.000 1.143 69 D CA 0.119 53.995 54.000 -0.205 0.000 0.834 69 D CB 0.063 40.682 40.800 -0.302 0.000 0.944 69 D HN 0.565 nan 8.370 nan 0.000 0.504 70 E N 0.838 121.023 120.200 -0.026 0.000 2.174 70 E HA 0.122 4.473 4.350 0.001 0.000 0.282 70 E C 0.547 177.190 176.600 0.073 0.000 0.992 70 E CA -0.287 56.140 56.400 0.045 0.000 0.803 70 E CB 1.513 31.276 29.700 0.104 0.000 1.090 70 E HN -0.063 nan 8.360 nan 0.000 0.396 71 E N 1.175 121.426 120.200 0.084 0.000 2.465 71 E HA 0.036 4.387 4.350 0.001 0.000 0.191 71 E C 0.003 176.685 176.600 0.137 0.000 1.053 71 E CA 0.122 56.581 56.400 0.097 0.000 0.869 71 E CB 0.386 30.134 29.700 0.080 0.000 0.977 71 E HN 0.504 nan 8.360 nan 0.000 0.483 72 S N -1.955 113.849 115.700 0.174 0.000 2.643 72 S HA 0.073 4.543 4.470 0.001 0.000 0.266 72 S C 0.773 175.495 174.600 0.205 0.000 1.130 72 S CA -0.025 58.306 58.200 0.219 0.000 0.817 72 S CB 0.679 64.070 63.200 0.318 0.000 1.107 72 S HN -0.065 nan 8.310 nan 0.000 0.471 73 S N 0.130 115.957 115.700 0.212 0.000 2.469 73 S HA 0.069 4.539 4.470 0.001 0.000 0.238 73 S C 0.673 175.346 174.600 0.122 0.000 0.998 73 S CA 1.120 59.416 58.200 0.160 0.000 0.957 73 S CB -0.993 62.292 63.200 0.142 0.000 0.764 73 S HN 1.152 nan 8.310 nan 0.000 0.514 74 Q N -1.279 118.550 119.800 0.049 0.000 2.814 74 Q HA 0.611 4.951 4.340 0.001 0.000 0.322 74 Q C -1.733 174.125 176.000 -0.237 0.000 0.861 74 Q CA -1.196 54.575 55.803 -0.054 0.000 0.773 74 Q CB 1.355 30.016 28.738 -0.128 0.000 1.423 74 Q HN -0.026 nan 8.270 nan 0.000 0.495 75 V N 2.292 122.054 119.914 -0.254 0.000 2.408 75 V HA 0.116 4.236 4.120 0.001 0.000 0.267 75 V C 0.492 176.446 176.094 -0.233 0.000 1.047 75 V CA -0.159 62.008 62.300 -0.220 0.000 0.937 75 V CB 0.469 32.147 31.823 -0.243 0.000 0.999 75 V HN 0.733 nan 8.190 nan 0.000 0.472 76 H N 2.987 122.105 119.070 0.080 0.000 2.582 76 H HA 0.283 4.840 4.556 0.001 0.000 0.269 76 H C 1.367 176.761 175.328 0.111 0.000 0.962 76 H CA 0.711 56.824 56.048 0.108 0.000 1.230 76 H CB 0.531 30.374 29.762 0.136 0.000 1.445 76 H HN 0.681 nan 8.280 nan 0.000 0.528 77 A N 1.602 124.530 122.820 0.179 0.000 2.540 77 A HA -0.041 4.280 4.320 0.001 0.000 0.239 77 A C 1.552 179.169 177.584 0.054 0.000 1.061 77 A CA -0.055 52.046 52.037 0.107 0.000 0.758 77 A CB 0.539 19.531 19.000 -0.013 0.000 0.991 77 A HN 0.225 nan 8.150 nan 0.000 0.502 78 Q N 1.363 121.187 119.800 0.040 0.000 2.119 78 Q HA 0.171 4.512 4.340 0.001 0.000 0.201 78 Q C 0.742 176.727 176.000 -0.026 0.000 0.972 78 Q CA 1.870 57.675 55.803 0.003 0.000 0.847 78 Q CB -0.067 28.653 28.738 -0.031 0.000 0.903 78 Q HN 1.118 nan 8.270 nan 0.000 0.433 79 G N -1.193 107.581 108.800 -0.043 0.000 2.576 79 G HA2 0.472 4.432 3.960 0.001 0.000 0.290 79 G HA3 0.472 4.432 3.960 0.001 0.000 0.290 79 G C -2.331 172.527 174.900 -0.071 0.000 1.442 79 G CA -0.583 44.485 45.100 -0.053 0.000 0.792 79 G HN 0.125 nan 8.290 nan 0.000 0.491 80 L N 0.510 121.692 121.223 -0.069 0.000 2.362 80 L HA 0.838 5.178 4.340 0.001 0.000 0.275 80 L C -0.966 175.849 176.870 -0.093 0.000 0.998 80 L CA -0.810 53.980 54.840 -0.083 0.000 0.820 80 L CB 2.211 44.234 42.059 -0.061 0.000 1.270 80 L HN 0.403 nan 8.230 nan 0.000 0.415 81 V N 6.561 126.407 119.914 -0.114 0.000 2.407 81 V HA 0.579 4.699 4.120 0.001 0.000 0.291 81 V C -0.093 175.920 176.094 -0.134 0.000 1.018 81 V CA -0.400 61.820 62.300 -0.132 0.000 0.842 81 V CB 1.321 33.039 31.823 -0.175 0.000 0.996 81 V HN 0.770 nan 8.190 nan 0.000 0.426 82 I N 1.763 122.255 120.570 -0.129 0.000 3.074 82 I HA 0.724 4.895 4.170 0.001 0.000 0.310 82 I C 0.714 176.742 176.117 -0.148 0.000 1.153 82 I CA -1.016 60.200 61.300 -0.141 0.000 0.993 82 I CB 2.442 40.356 38.000 -0.143 0.000 1.237 82 I HN 0.416 nan 8.210 nan 0.000 0.443 83 R N 1.898 122.287 120.500 -0.184 0.000 2.066 83 R HA 0.187 4.527 4.340 0.001 0.000 0.224 83 R C -0.413 175.778 176.300 -0.182 0.000 1.122 83 R CA 1.675 57.661 56.100 -0.191 0.000 0.974 83 R CB -0.151 29.999 30.300 -0.251 0.000 0.871 83 R HN 0.906 nan 8.270 nan 0.000 0.435 84 D N -0.921 119.346 120.400 -0.221 0.000 2.970 84 D HA 0.224 4.864 4.640 0.001 0.000 0.230 84 D C -1.899 174.357 176.300 -0.075 0.000 1.276 84 D CA -0.605 53.304 54.000 -0.151 0.000 0.910 84 D CB 1.163 41.825 40.800 -0.230 0.000 1.590 84 D HN 0.049 nan 8.370 nan 0.000 0.551 85 L N 5.599 126.800 121.223 -0.036 0.000 2.255 85 L HA 0.582 4.923 4.340 0.001 0.000 0.289 85 L C -2.230 174.652 176.870 0.019 0.000 1.046 85 L CA -1.445 53.377 54.840 -0.029 0.000 0.816 85 L CB 0.662 42.696 42.059 -0.042 0.000 1.197 85 L HN 0.290 nan 8.230 nan 0.000 0.427 86 P HA -0.023 nan 4.420 nan 0.000 0.269 86 P C 0.746 178.047 177.300 0.003 0.000 1.215 86 P CA -0.398 62.717 63.100 0.024 0.000 0.780 86 P CB 0.841 32.538 31.700 -0.006 0.000 0.898 87 L N 1.478 122.700 121.223 -0.002 0.000 2.079 87 L HA -0.049 4.292 4.340 0.001 0.000 0.210 87 L C 1.389 178.260 176.870 0.002 0.000 1.081 87 L CA 1.752 56.592 54.840 -0.000 0.000 0.752 87 L CB -0.997 41.059 42.059 -0.004 0.000 0.896 87 L HN 0.524 nan 8.230 nan 0.000 0.433 88 I N -5.397 115.173 120.570 -0.001 0.000 3.095 88 I HA 0.722 4.893 4.170 0.001 0.000 0.310 88 I C -0.555 175.567 176.117 0.009 0.000 1.196 88 I CA -1.189 60.115 61.300 0.006 0.000 0.985 88 I CB 1.901 39.906 38.000 0.008 0.000 1.250 88 I HN -0.237 nan 8.210 nan 0.000 0.446 89 A N 2.149 124.981 122.820 0.019 0.000 2.310 89 A HA 0.715 5.035 4.320 0.001 0.000 0.299 89 A C -0.010 177.590 177.584 0.027 0.000 1.147 89 A CA -0.363 51.691 52.037 0.028 0.000 0.818 89 A CB 0.947 19.965 19.000 0.029 0.000 1.096 89 A HN 0.773 nan 8.150 nan 0.000 0.495 90 S N 2.498 118.218 115.700 0.032 0.000 2.293 90 S HA 0.404 4.874 4.470 0.001 0.000 0.154 90 S C -1.080 173.549 174.600 0.050 0.000 1.602 90 S CA -0.683 57.540 58.200 0.038 0.000 1.260 90 S CB -0.466 62.753 63.200 0.032 0.000 1.270 90 S HN 0.829 nan 8.310 nan 0.000 0.416 91 N N 2.487 121.212 118.700 0.042 0.000 2.452 91 N HA 0.156 4.897 4.740 0.001 0.000 0.277 91 N C 0.598 176.113 175.510 0.008 0.000 1.078 91 N CA -0.607 52.464 53.050 0.035 0.000 0.947 91 N CB 0.959 39.418 38.487 -0.048 0.000 1.655 91 N HN 0.407 nan 8.380 nan 0.000 0.490 92 F N 3.295 123.265 119.950 0.034 0.000 2.236 92 F HA -0.008 4.519 4.527 0.001 0.000 0.302 92 F C 1.531 177.359 175.800 0.046 0.000 1.073 92 F CA 0.902 58.926 58.000 0.040 0.000 1.336 92 F CB -0.039 38.987 39.000 0.044 0.000 1.040 92 F HN 0.365 nan 8.300 nan 0.000 0.507 93 R N 0.553 120.548 120.500 -0.841 0.000 2.275 93 R HA -0.002 4.338 4.340 0.001 0.000 0.199 93 R C 0.335 176.483 176.300 -0.255 0.000 0.989 93 R CA 0.281 56.020 56.100 -0.602 0.000 1.016 93 R CB -0.665 29.211 30.300 -0.706 0.000 0.918 93 R HN 0.288 nan 8.270 nan 0.000 0.473 94 N N 1.163 119.756 118.700 -0.179 0.000 2.458 94 N HA -0.076 4.664 4.740 0.001 0.000 0.258 94 N C 0.738 176.222 175.510 -0.044 0.000 1.219 94 N CA 0.680 53.674 53.050 -0.093 0.000 0.902 94 N CB 0.979 39.439 38.487 -0.046 0.000 1.076 94 N HN 0.072 nan 8.380 nan 0.000 0.455 95 T N -0.234 114.302 114.554 -0.031 0.000 2.975 95 T HA 0.233 4.584 4.350 0.001 0.000 0.261 95 T C 0.086 174.805 174.700 0.032 0.000 0.984 95 T CA -0.377 61.728 62.100 0.008 0.000 0.911 95 T CB -0.085 68.794 68.868 0.018 0.000 1.127 95 T HN 0.606 nan 8.240 nan 0.000 0.514 96 E N 1.855 122.072 120.200 0.028 0.000 2.388 96 E HA 0.231 4.581 4.350 0.001 0.000 0.289 96 E C -1.654 174.979 176.600 0.054 0.000 0.944 96 E CA -0.801 55.638 56.400 0.065 0.000 0.792 96 E CB 1.440 31.222 29.700 0.136 0.000 1.239 96 E HN 0.388 nan 8.360 nan 0.000 0.412 97 D N 4.028 124.466 120.400 0.062 0.000 2.382 97 D HA -0.053 4.587 4.640 0.001 0.000 0.240 97 D C 1.229 177.581 176.300 0.086 0.000 1.146 97 D CA -0.465 53.568 54.000 0.055 0.000 0.897 97 D CB 1.366 42.193 40.800 0.044 0.000 1.197 97 D HN 0.414 nan 8.370 nan 0.000 0.432 98 L N 2.519 123.777 121.223 0.059 0.000 1.997 98 L HA -0.262 4.079 4.340 0.001 0.000 0.216 98 L C 2.547 179.491 176.870 0.123 0.000 1.074 98 L CA 2.299 57.184 54.840 0.074 0.000 0.763 98 L CB -1.384 40.652 42.059 -0.037 0.000 0.890 98 L HN 0.682 nan 8.230 nan 0.000 0.434 99 S N -1.491 114.250 115.700 0.069 0.000 2.359 99 S HA -0.213 4.257 4.470 0.001 0.000 0.224 99 S C 2.092 176.747 174.600 0.091 0.000 1.035 99 S CA 1.745 59.983 58.200 0.063 0.000 1.018 99 S CB -0.415 62.804 63.200 0.032 0.000 0.876 99 S HN 0.676 nan 8.310 nan 0.000 0.448 100 S N -0.130 115.631 115.700 0.101 0.000 2.368 100 S HA -0.098 4.372 4.470 0.001 0.000 0.225 100 S C 1.552 176.247 174.600 0.159 0.000 1.030 100 S CA 1.401 59.663 58.200 0.104 0.000 0.999 100 S CB -0.646 62.611 63.200 0.094 0.000 0.844 100 S HN 0.711 nan 8.310 nan 0.000 0.459 101 Y N 2.289 122.629 120.300 0.067 0.000 2.128 101 Y HA -0.125 4.425 4.550 0.001 0.000 0.284 101 Y C 1.932 177.918 175.900 0.144 0.000 1.154 101 Y CA 1.260 59.430 58.100 0.117 0.000 1.149 101 Y CB -0.499 38.016 38.460 0.091 0.000 0.976 101 Y HN 0.141 nan 8.280 nan 0.000 0.505 102 L N -0.041 121.298 121.223 0.192 0.000 2.012 102 L HA -0.292 4.049 4.340 0.001 0.000 0.210 102 L C 2.472 179.357 176.870 0.026 0.000 1.073 102 L CA 1.914 56.800 54.840 0.078 0.000 0.748 102 L CB -0.574 41.534 42.059 0.081 0.000 0.891 102 L HN 0.153 nan 8.230 nan 0.000 0.431 103 K N -0.301 120.118 120.400 0.031 0.000 2.057 103 K HA -0.229 4.091 4.320 0.001 0.000 0.207 103 K C 2.219 178.802 176.600 -0.028 0.000 1.049 103 K CA 1.421 57.711 56.287 0.005 0.000 0.931 103 K CB -0.251 32.257 32.500 0.013 0.000 0.714 103 K HN 0.236 nan 8.250 nan 0.000 0.440 104 R N 0.732 121.208 120.500 -0.039 0.000 2.091 104 R HA -0.162 4.178 4.340 0.001 0.000 0.238 104 R C 1.432 177.580 176.300 -0.254 0.000 1.136 104 R CA 1.562 57.587 56.100 -0.125 0.000 0.959 104 R CB -0.196 30.037 30.300 -0.113 0.000 0.856 104 R HN 0.381 nan 8.270 nan 0.000 0.437 105 H N 0.463 119.387 119.070 -0.244 0.000 2.533 105 H HA 0.092 4.648 4.556 0.001 0.000 0.271 105 H C 0.009 175.253 175.328 -0.140 0.000 1.000 105 H CA 0.112 56.020 56.048 -0.234 0.000 1.149 105 H CB 0.062 29.614 29.762 -0.351 0.000 1.375 105 H HN 0.355 nan 8.280 nan 0.000 0.582 106 N N 1.004 119.683 118.700 -0.035 0.000 2.740 106 N HA -0.165 4.576 4.740 0.001 0.000 0.248 106 N C -0.644 174.862 175.510 -0.005 0.000 1.062 106 N CA 0.402 53.438 53.050 -0.024 0.000 0.704 106 N CB -1.003 37.464 38.487 -0.034 0.000 0.968 106 N HN 0.321 nan 8.380 nan 0.000 0.547 107 I N 0.793 121.364 120.570 0.002 0.000 2.359 107 I HA 0.251 4.421 4.170 0.001 0.000 0.294 107 I C 1.014 177.129 176.117 -0.004 0.000 0.987 107 I CA -0.646 60.654 61.300 0.000 0.000 1.225 107 I CB 1.545 39.547 38.000 0.002 0.000 1.366 107 I HN -0.272 nan 8.210 nan 0.000 0.466 108 V N 5.818 125.726 119.914 -0.011 0.000 2.427 108 V HA 0.552 4.673 4.120 0.001 0.000 0.268 108 V C 0.573 176.653 176.094 -0.023 0.000 1.046 108 V CA -0.210 62.081 62.300 -0.015 0.000 0.970 108 V CB 0.786 32.598 31.823 -0.017 0.000 1.001 108 V HN 0.925 nan 8.190 nan 0.000 0.476 109 A N 6.104 128.911 122.820 -0.022 0.000 2.498 109 A HA 0.925 5.245 4.320 0.001 0.000 0.298 109 A C -1.038 176.526 177.584 -0.034 0.000 1.075 109 A CA -0.612 51.406 52.037 -0.032 0.000 0.714 109 A CB 1.747 20.732 19.000 -0.025 0.000 1.299 109 A HN 0.826 nan 8.150 nan 0.000 0.407 110 I N 0.708 121.249 120.570 -0.048 0.000 2.582 110 I HA 0.762 4.933 4.170 0.001 0.000 0.292 110 I C -0.158 175.925 176.117 -0.056 0.000 1.066 110 I CA -0.588 60.686 61.300 -0.043 0.000 1.053 110 I CB 1.909 39.883 38.000 -0.043 0.000 1.241 110 I HN 0.945 nan 8.210 nan 0.000 0.421 111 A N 3.996 126.790 122.820 -0.044 0.000 2.414 111 A HA 0.661 4.981 4.320 0.001 0.000 0.278 111 A C -0.307 177.253 177.584 -0.040 0.000 1.228 111 A CA -0.126 51.877 52.037 -0.056 0.000 0.857 111 A CB 0.714 19.682 19.000 -0.054 0.000 1.389 111 A HN 0.836 nan 8.150 nan 0.000 0.452 112 D N -1.721 118.648 120.400 -0.052 0.000 2.945 112 D HA -0.171 4.469 4.640 0.001 0.000 0.225 112 D C -0.089 176.203 176.300 -0.013 0.000 1.158 112 D CA 1.682 55.661 54.000 -0.035 0.000 0.805 112 D CB -2.003 38.789 40.800 -0.014 0.000 1.098 112 D HN 0.822 nan 8.370 nan 0.000 0.426 113 I N -3.248 117.306 120.570 -0.026 0.000 2.863 113 I HA 0.478 4.649 4.170 0.001 0.000 0.311 113 I C 0.362 176.473 176.117 -0.010 0.000 1.026 113 I CA -0.832 60.482 61.300 0.023 0.000 1.077 113 I CB 1.300 39.333 38.000 0.056 0.000 1.262 113 I HN -0.317 nan 8.210 nan 0.000 0.461 114 D N 2.891 123.328 120.400 0.061 0.000 2.489 114 D HA 0.017 4.657 4.640 0.001 0.000 0.237 114 D C 1.310 177.586 176.300 -0.041 0.000 1.212 114 D CA 0.426 54.439 54.000 0.022 0.000 1.058 114 D CB 0.367 41.216 40.800 0.082 0.000 1.098 114 D HN 0.813 nan 8.370 nan 0.000 0.509 115 T N 0.483 114.961 114.554 -0.127 0.000 2.977 115 T HA -0.196 4.154 4.350 0.001 0.000 0.271 115 T C 1.833 176.419 174.700 -0.189 0.000 1.105 115 T CA 0.690 62.674 62.100 -0.193 0.000 1.116 115 T CB 0.063 68.820 68.868 -0.186 0.000 0.878 115 T HN 0.301 nan 8.240 nan 0.000 0.509 116 R N 1.362 121.774 120.500 -0.146 0.000 2.090 116 R HA 0.086 4.426 4.340 0.001 0.000 0.228 116 R C 2.561 178.776 176.300 -0.141 0.000 1.110 116 R CA 1.129 57.134 56.100 -0.159 0.000 0.973 116 R CB -0.179 30.048 30.300 -0.121 0.000 0.869 116 R HN 0.469 nan 8.270 nan 0.000 0.440 117 K N 0.275 120.638 120.400 -0.061 0.000 2.062 117 K HA -0.139 4.181 4.320 0.001 0.000 0.205 117 K C 1.970 178.580 176.600 0.018 0.000 1.051 117 K CA 1.154 57.448 56.287 0.011 0.000 0.941 117 K CB -0.153 32.417 32.500 0.116 0.000 0.719 117 K HN 0.171 nan 8.250 nan 0.000 0.440 118 L N 1.813 123.011 121.223 -0.041 0.000 2.012 118 L HA -0.145 4.196 4.340 0.001 0.000 0.210 118 L C 1.990 178.743 176.870 -0.195 0.000 1.073 118 L CA 2.089 56.822 54.840 -0.178 0.000 0.748 118 L CB -1.115 40.622 42.059 -0.536 0.000 0.891 118 L HN 0.204 nan 8.230 nan 0.000 0.431 119 T N -0.015 114.356 114.554 -0.305 0.000 2.652 119 T HA -0.187 4.164 4.350 0.001 0.000 0.267 119 T C 1.973 176.355 174.700 -0.530 0.000 1.039 119 T CA 1.641 63.393 62.100 -0.579 0.000 1.153 119 T CB -0.223 68.191 68.868 -0.758 0.000 0.863 119 T HN 0.355 nan 8.240 nan 0.000 0.428 120 R N 0.341 120.633 120.500 -0.346 0.000 2.159 120 R HA -0.026 4.314 4.340 0.001 0.000 0.237 120 R C 2.370 178.575 176.300 -0.159 0.000 1.131 120 R CA 0.846 56.793 56.100 -0.254 0.000 0.982 120 R CB -0.571 29.632 30.300 -0.162 0.000 0.868 120 R HN 0.281 nan 8.270 nan 0.000 0.453 121 L N 0.905 122.068 121.223 -0.100 0.000 2.044 121 L HA -0.089 4.252 4.340 0.001 0.000 0.205 121 L C 1.997 178.862 176.870 -0.008 0.000 1.075 121 L CA 1.535 56.363 54.840 -0.020 0.000 0.747 121 L CB -0.339 41.752 42.059 0.053 0.000 0.903 121 L HN 0.066 nan 8.230 nan 0.000 0.435 122 L N -0.466 120.747 121.223 -0.018 0.000 2.093 122 L HA -0.179 4.162 4.340 0.001 0.000 0.208 122 L C 2.828 179.721 176.870 0.039 0.000 1.085 122 L CA 1.537 56.416 54.840 0.065 0.000 0.755 122 L CB -0.604 41.560 42.059 0.174 0.000 0.904 122 L HN 0.358 nan 8.230 nan 0.000 0.435 123 R N 0.169 120.579 120.500 -0.151 0.000 2.070 123 R HA -0.173 4.168 4.340 0.001 0.000 0.233 123 R C 2.131 178.435 176.300 0.008 0.000 1.137 123 R CA 1.476 57.368 56.100 -0.347 0.000 0.945 123 R CB -0.084 29.932 30.300 -0.473 0.000 0.845 123 R HN 0.255 nan 8.270 nan 0.000 0.430 124 E N 0.685 120.879 120.200 -0.009 0.000 2.072 124 E HA -0.143 4.208 4.350 0.001 0.000 0.191 124 E C 1.572 178.218 176.600 0.077 0.000 0.985 124 E CA 1.405 57.830 56.400 0.041 0.000 0.801 124 E CB 0.081 29.785 29.700 0.006 0.000 0.750 124 E HN 0.330 nan 8.360 nan 0.000 0.452 125 K N -0.832 119.614 120.400 0.076 0.000 2.355 125 K HA 0.236 4.556 4.320 0.001 0.000 0.198 125 K C 0.317 176.982 176.600 0.109 0.000 1.039 125 K CA 0.437 56.772 56.287 0.081 0.000 1.075 125 K CB 1.335 33.870 32.500 0.059 0.000 0.870 125 K HN 0.197 nan 8.250 nan 0.000 0.540 126 G N 0.976 109.875 108.800 0.164 0.000 2.756 126 G HA2 -0.082 3.878 3.960 0.001 0.000 0.678 126 G HA3 -0.082 3.878 3.960 0.001 0.000 0.678 126 G C -0.281 174.710 174.900 0.151 0.000 1.349 126 G CA -0.809 44.409 45.100 0.197 0.000 0.847 126 G HN 0.292 nan 8.290 nan 0.000 0.548 127 A N 0.101 123.007 122.820 0.143 0.000 2.577 127 A HA 0.504 4.824 4.320 0.001 0.000 0.233 127 A C 0.715 178.343 177.584 0.074 0.000 1.076 127 A CA 1.694 53.787 52.037 0.094 0.000 0.767 127 A CB 0.230 19.262 19.000 0.052 0.000 1.017 127 A HN 1.136 nan 8.150 nan 0.000 0.511 128 Q N -0.025 119.812 119.800 0.062 0.000 2.472 128 Q HA 0.228 4.568 4.340 0.001 0.000 0.281 128 Q C -1.371 174.662 176.000 0.055 0.000 0.997 128 Q CA -1.026 54.816 55.803 0.065 0.000 0.828 128 Q CB 1.654 30.431 28.738 0.064 0.000 1.443 128 Q HN 0.858 nan 8.270 nan 0.000 0.390 129 N N -0.091 118.657 118.700 0.080 0.000 2.483 129 N HA 0.671 5.412 4.740 0.001 0.000 0.269 129 N C -0.304 175.211 175.510 0.008 0.000 1.209 129 N CA 0.153 53.239 53.050 0.059 0.000 0.969 129 N CB 1.411 40.029 38.487 0.218 0.000 1.173 129 N HN 0.738 nan 8.380 nan 0.000 0.475 130 G N -1.463 107.295 108.800 -0.069 0.000 2.660 130 G HA2 0.494 4.455 3.960 0.001 0.000 0.290 130 G HA3 0.494 4.455 3.960 0.001 0.000 0.290 130 G C -1.722 173.130 174.900 -0.080 0.000 1.432 130 G CA -0.424 44.651 45.100 -0.042 0.000 0.807 130 G HN 0.694 nan 8.290 nan 0.000 0.485 131 C N 0.412 119.687 119.300 -0.042 0.000 2.698 131 C HA 0.840 5.300 4.460 0.001 0.000 0.309 131 C C -0.724 174.244 174.990 -0.037 0.000 1.186 131 C CA -0.695 58.295 59.018 -0.047 0.000 1.474 131 C CB 0.068 27.797 27.740 -0.018 0.000 2.020 131 C HN 0.658 nan 8.230 nan 0.000 0.474 132 I N 5.268 125.812 120.570 -0.044 0.000 2.441 132 I HA 0.530 4.700 4.170 0.001 0.000 0.295 132 I C -0.453 175.648 176.117 -0.026 0.000 0.994 132 I CA -0.494 60.783 61.300 -0.038 0.000 1.144 132 I CB 1.664 39.636 38.000 -0.047 0.000 1.314 132 I HN 0.542 nan 8.210 nan 0.000 0.445 133 I N 5.232 125.790 120.570 -0.020 0.000 2.436 133 I HA 0.557 4.727 4.170 0.001 0.000 0.289 133 I C -0.248 175.865 176.117 -0.006 0.000 1.010 133 I CA -0.418 60.877 61.300 -0.010 0.000 1.098 133 I CB 1.953 39.951 38.000 -0.003 0.000 1.266 133 I HN 0.591 nan 8.210 nan 0.000 0.434 134 A N 4.801 127.619 122.820 -0.003 0.000 2.318 134 A HA 0.976 5.296 4.320 0.001 0.000 0.317 134 A C -0.104 177.483 177.584 0.005 0.000 1.159 134 A CA -0.257 51.780 52.037 0.001 0.000 0.799 134 A CB 1.226 20.224 19.000 -0.003 0.000 1.194 134 A HN 0.941 nan 8.150 nan 0.000 0.479 135 G N 0.820 109.626 108.800 0.009 0.000 2.320 135 G HA2 0.330 4.291 3.960 0.001 0.000 0.297 135 G HA3 0.330 4.291 3.960 0.001 0.000 0.297 135 G C -0.186 174.722 174.900 0.013 0.000 1.344 135 G CA 0.022 45.128 45.100 0.009 0.000 0.851 135 G HN 0.388 nan 8.290 nan 0.000 0.567 136 D N -0.011 120.396 120.400 0.011 0.000 2.230 136 D HA -0.149 4.492 4.640 0.001 0.000 0.189 136 D C 0.863 177.172 176.300 0.015 0.000 1.006 136 D CA 1.931 55.937 54.000 0.011 0.000 0.853 136 D CB 0.082 40.887 40.800 0.009 0.000 0.959 136 D HN 0.363 nan 8.370 nan 0.000 0.449 137 N N 0.380 119.090 118.700 0.016 0.000 2.750 137 N HA 0.217 4.957 4.740 0.001 0.000 0.253 137 N C -2.702 172.823 175.510 0.025 0.000 1.408 137 N CA -0.792 52.271 53.050 0.021 0.000 0.780 137 N CB 1.831 40.327 38.487 0.016 0.000 1.191 137 N HN -0.043 nan 8.380 nan 0.000 0.511 138 P HA -0.040 nan 4.420 nan 0.000 0.260 138 P C -0.546 176.775 177.300 0.034 0.000 1.185 138 P CA 0.148 63.266 63.100 0.030 0.000 0.763 138 P CB 0.512 32.231 31.700 0.031 0.000 0.776 139 D N 2.797 123.211 120.400 0.024 0.000 2.374 139 D HA 0.252 4.892 4.640 0.001 0.000 0.240 139 D C 1.250 177.563 176.300 0.021 0.000 1.229 139 D CA -0.229 53.785 54.000 0.024 0.000 0.895 139 D CB 0.580 41.391 40.800 0.018 0.000 1.046 139 D HN 0.287 nan 8.370 nan 0.000 0.498 140 A N 4.099 126.937 122.820 0.031 0.000 1.940 140 A HA -0.078 4.242 4.320 0.001 0.000 0.219 140 A C 2.141 179.734 177.584 0.014 0.000 1.176 140 A CA 1.773 53.822 52.037 0.020 0.000 0.631 140 A CB -0.596 18.428 19.000 0.040 0.000 0.814 140 A HN 0.636 nan 8.150 nan 0.000 0.446 141 A N -0.581 122.250 122.820 0.018 0.000 1.902 141 A HA -0.020 4.301 4.320 0.001 0.000 0.217 141 A C 2.103 179.697 177.584 0.016 0.000 1.181 141 A CA 1.734 53.780 52.037 0.015 0.000 0.623 141 A CB -0.551 18.458 19.000 0.015 0.000 0.818 141 A HN 0.657 nan 8.150 nan 0.000 0.443 142 L N -0.165 121.068 121.223 0.016 0.000 2.056 142 L HA -0.016 4.325 4.340 0.001 0.000 0.207 142 L C 2.652 179.533 176.870 0.018 0.000 1.078 142 L CA 2.160 57.011 54.840 0.017 0.000 0.749 142 L CB -1.124 40.944 42.059 0.016 0.000 0.901 142 L HN 0.344 nan 8.230 nan 0.000 0.433 143 A N -0.581 122.246 122.820 0.013 0.000 1.908 143 A HA -0.229 4.092 4.320 0.001 0.000 0.218 143 A C 2.267 179.860 177.584 0.015 0.000 1.181 143 A CA 2.022 54.064 52.037 0.009 0.000 0.627 143 A CB -1.059 17.939 19.000 -0.004 0.000 0.818 143 A HN 0.482 nan 8.150 nan 0.000 0.445 144 L N -0.022 121.210 121.223 0.015 0.000 2.083 144 L HA -0.132 4.208 4.340 0.001 0.000 0.209 144 L C 2.218 179.107 176.870 0.031 0.000 1.083 144 L CA 2.483 57.336 54.840 0.021 0.000 0.752 144 L CB -0.593 41.475 42.059 0.016 0.000 0.899 144 L HN 0.605 nan 8.230 nan 0.000 0.433 145 E N -0.355 119.862 120.200 0.029 0.000 2.012 145 E HA -0.281 4.069 4.350 0.001 0.000 0.197 145 E C 2.143 178.772 176.600 0.048 0.000 1.007 145 E CA 1.713 58.133 56.400 0.034 0.000 0.816 145 E CB -0.057 29.660 29.700 0.029 0.000 0.762 145 E HN 0.487 nan 8.360 nan 0.000 0.451 146 K N 0.032 120.461 120.400 0.048 0.000 2.034 146 K HA -0.224 4.097 4.320 0.001 0.000 0.214 146 K C 2.204 178.859 176.600 0.092 0.000 1.051 146 K CA 1.377 57.704 56.287 0.065 0.000 0.931 146 K CB -0.306 32.221 32.500 0.045 0.000 0.715 146 K HN 0.161 nan 8.250 nan 0.000 0.446 147 A N 1.552 124.413 122.820 0.067 0.000 1.933 147 A HA -0.169 4.152 4.320 0.001 0.000 0.218 147 A C 2.081 179.739 177.584 0.124 0.000 1.175 147 A CA 1.322 53.407 52.037 0.080 0.000 0.628 147 A CB -0.372 18.655 19.000 0.046 0.000 0.814 147 A HN 0.224 nan 8.150 nan 0.000 0.444 148 R N -0.933 119.623 120.500 0.092 0.000 2.148 148 R HA 0.032 4.372 4.340 0.001 0.000 0.223 148 R C 2.219 178.572 176.300 0.090 0.000 1.088 148 R CA 0.918 57.068 56.100 0.084 0.000 0.985 148 R CB -0.249 30.084 30.300 0.055 0.000 0.880 148 R HN 0.517 nan 8.270 nan 0.000 0.451 149 A N 0.625 123.505 122.820 0.100 0.000 2.072 149 A HA -0.033 4.287 4.320 0.001 0.000 0.216 149 A C 0.697 178.339 177.584 0.097 0.000 1.156 149 A CA -0.250 51.836 52.037 0.082 0.000 0.701 149 A CB -0.259 18.785 19.000 0.074 0.000 0.816 149 A HN 0.275 nan 8.150 nan 0.000 0.458 150 F N 1.789 121.752 119.950 0.022 0.000 2.593 150 F HA 0.085 4.612 4.527 0.001 0.000 0.393 150 F C -0.990 174.827 175.800 0.028 0.000 1.037 150 F CA -1.329 56.687 58.000 0.026 0.000 1.195 150 F CB 0.837 39.854 39.000 0.028 0.000 1.034 150 F HN 0.103 nan 8.300 nan 0.000 0.552 151 P HA 0.034 nan 4.420 nan 0.000 0.218 151 P C 0.256 177.274 177.300 -0.469 0.000 1.148 151 P CA 1.552 64.349 63.100 -0.505 0.000 0.822 151 P CB -0.199 31.236 31.700 -0.442 0.000 0.784 152 G N -1.456 106.845 108.800 -0.832 0.000 2.675 152 G HA2 -0.127 3.834 3.960 0.001 0.000 0.686 152 G HA3 -0.127 3.834 3.960 0.001 0.000 0.686 152 G C -0.142 174.719 174.900 -0.065 0.000 1.215 152 G CA -0.584 44.408 45.100 -0.180 0.000 0.777 152 G HN 0.099 nan 8.290 nan 0.000 0.638 153 L N 1.217 122.543 121.223 0.171 0.000 2.179 153 L HA 0.169 4.509 4.340 0.001 0.000 0.208 153 L C 1.811 178.845 176.870 0.274 0.000 1.096 153 L CA 0.978 55.960 54.840 0.236 0.000 0.779 153 L CB -0.697 41.542 42.059 0.301 0.000 0.922 153 L HN 0.701 nan 8.230 nan 0.000 0.443 154 N N -0.112 118.731 118.700 0.239 0.000 2.414 154 N HA 0.174 4.914 4.740 0.001 0.000 0.268 154 N C 1.070 176.646 175.510 0.109 0.000 1.286 154 N CA 0.703 53.910 53.050 0.261 0.000 0.896 154 N CB 0.135 38.714 38.487 0.153 0.000 1.093 154 N HN 0.381 nan 8.380 nan 0.000 0.480 155 G N 3.202 112.034 108.800 0.054 0.000 2.159 155 G HA2 -0.306 3.655 3.960 0.001 0.000 0.256 155 G HA3 -0.306 3.655 3.960 0.001 0.000 0.256 155 G C 0.100 174.974 174.900 -0.043 0.000 0.977 155 G CA 0.075 45.158 45.100 -0.029 0.000 0.652 155 G HN 0.592 nan 8.290 nan 0.000 0.531 156 M N 1.710 121.298 119.600 -0.019 0.000 2.113 156 M HA 0.461 4.941 4.480 0.001 0.000 0.352 156 M C -0.677 175.601 176.300 -0.038 0.000 1.170 156 M CA -0.726 54.563 55.300 -0.018 0.000 1.053 156 M CB 0.850 33.458 32.600 0.013 0.000 1.601 156 M HN 0.097 nan 8.290 nan 0.000 0.459 157 D N 5.378 125.761 120.400 -0.029 0.000 2.339 157 D HA 0.207 4.847 4.640 0.001 0.000 0.241 157 D C 0.143 176.459 176.300 0.027 0.000 1.183 157 D CA -0.062 53.925 54.000 -0.021 0.000 0.859 157 D CB 0.655 41.465 40.800 0.016 0.000 1.067 157 D HN 0.764 nan 8.370 nan 0.000 0.484 158 L N 3.242 124.480 121.223 0.025 0.000 2.515 158 L HA 0.210 4.550 4.340 0.001 0.000 0.223 158 L C 2.399 179.315 176.870 0.075 0.000 1.079 158 L CA 0.230 55.106 54.840 0.061 0.000 0.857 158 L CB -0.116 41.989 42.059 0.077 0.000 1.050 158 L HN 0.442 nan 8.230 nan 0.000 0.476 159 A N 2.000 124.863 122.820 0.071 0.000 1.917 159 A HA -0.266 4.054 4.320 0.001 0.000 0.219 159 A C 2.268 179.965 177.584 0.189 0.000 1.182 159 A CA 2.325 54.446 52.037 0.140 0.000 0.633 159 A CB -0.463 18.608 19.000 0.119 0.000 0.819 159 A HN 0.555 nan 8.150 nan 0.000 0.448 160 K N -0.775 119.730 120.400 0.175 0.000 2.365 160 K HA -0.046 4.274 4.320 0.001 0.000 0.199 160 K C 1.096 177.741 176.600 0.074 0.000 1.045 160 K CA 1.261 57.612 56.287 0.106 0.000 0.962 160 K CB -0.011 32.511 32.500 0.037 0.000 0.759 160 K HN 0.437 nan 8.250 nan 0.000 0.469 161 E N 1.251 121.503 120.200 0.086 0.000 2.170 161 E HA -0.076 4.274 4.350 0.001 0.000 0.191 161 E C 2.158 178.815 176.600 0.095 0.000 0.981 161 E CA 1.390 57.839 56.400 0.082 0.000 0.830 161 E CB 0.275 30.028 29.700 0.087 0.000 0.775 161 E HN 0.403 nan 8.360 nan 0.000 0.470 162 V N -1.270 118.702 119.914 0.097 0.000 3.590 162 V HA 0.139 4.259 4.120 0.001 0.000 0.265 162 V C 1.350 177.504 176.094 0.099 0.000 1.239 162 V CA 0.133 62.489 62.300 0.093 0.000 1.117 162 V CB 0.065 31.896 31.823 0.013 0.000 0.818 162 V HN -0.039 nan 8.190 nan 0.000 0.451 163 T N 1.417 116.037 114.554 0.110 0.000 2.724 163 T HA 0.141 4.492 4.350 0.001 0.000 0.324 163 T C 0.459 175.225 174.700 0.109 0.000 1.071 163 T CA 1.087 63.256 62.100 0.115 0.000 1.061 163 T CB 0.693 69.640 68.868 0.132 0.000 0.990 163 T HN 0.707 nan 8.240 nan 0.000 0.543 164 T N 1.158 115.788 114.554 0.127 0.000 2.913 164 T HA 0.501 4.852 4.350 0.001 0.000 0.297 164 T C 1.238 175.999 174.700 0.101 0.000 1.029 164 T CA -0.123 62.065 62.100 0.145 0.000 1.104 164 T CB 0.371 69.412 68.868 0.288 0.000 0.964 164 T HN 0.700 nan 8.240 nan 0.000 0.532 165 A N 4.208 127.077 122.820 0.081 0.000 1.841 165 A HA 0.143 4.464 4.320 0.001 0.000 0.214 165 A C 0.722 178.344 177.584 0.063 0.000 1.195 165 A CA 1.037 53.108 52.037 0.057 0.000 0.611 165 A CB -0.378 18.646 19.000 0.040 0.000 0.835 165 A HN 0.899 nan 8.150 nan 0.000 0.443 166 E N -1.268 118.983 120.200 0.086 0.000 2.281 166 E HA 0.677 5.027 4.350 0.001 0.000 0.262 166 E C -0.436 176.266 176.600 0.171 0.000 0.933 166 E CA -0.588 55.869 56.400 0.096 0.000 0.809 166 E CB 1.445 31.190 29.700 0.075 0.000 1.242 166 E HN 0.368 nan 8.360 nan 0.000 0.418 167 A N 1.065 123.965 122.820 0.134 0.000 2.332 167 A HA 0.579 4.900 4.320 0.001 0.000 0.258 167 A C -0.998 176.743 177.584 0.261 0.000 1.087 167 A CA -0.112 52.009 52.037 0.140 0.000 0.802 167 A CB -0.087 18.930 19.000 0.029 0.000 1.042 167 A HN 0.675 nan 8.150 nan 0.000 0.489 168 Y N -1.503 118.829 120.300 0.053 0.000 2.713 168 Y HA 0.633 5.184 4.550 0.001 0.000 0.335 168 Y C -0.294 175.674 175.900 0.114 0.000 1.222 168 Y CA -0.919 57.228 58.100 0.078 0.000 1.061 168 Y CB 0.450 38.964 38.460 0.091 0.000 1.314 168 Y HN 0.810 nan 8.280 nan 0.000 0.453 169 S N 1.484 117.296 115.700 0.188 0.000 2.541 169 S HA 0.573 5.043 4.470 0.001 0.000 0.283 169 S C -1.379 173.376 174.600 0.260 0.000 1.196 169 S CA -0.425 57.860 58.200 0.141 0.000 1.062 169 S CB 1.444 64.709 63.200 0.108 0.000 1.009 169 S HN 0.952 nan 8.310 nan 0.000 0.502 170 W N 3.539 124.846 121.300 0.012 0.000 2.715 170 W HA 0.423 5.083 4.660 0.001 0.000 0.331 170 W C -0.713 175.829 176.519 0.038 0.000 1.031 170 W CA -0.655 56.721 57.345 0.051 0.000 1.237 170 W CB 1.920 31.391 29.460 0.019 0.000 1.378 170 W HN 0.974 nan 8.180 nan 0.000 0.454 171 T N 0.988 115.512 114.554 -0.050 0.000 3.541 171 T HA 0.143 4.493 4.350 0.001 0.000 0.309 171 T C -0.337 174.304 174.700 -0.098 0.000 0.973 171 T CA -0.228 61.881 62.100 0.016 0.000 0.993 171 T CB 0.209 69.072 68.868 -0.007 0.000 1.206 171 T HN 0.474 nan 8.240 nan 0.000 0.489 172 Q N 0.867 120.489 119.800 -0.297 0.000 2.290 172 Q HA 0.637 4.978 4.340 0.001 0.000 0.259 172 Q C 0.248 176.347 176.000 0.166 0.000 0.941 172 Q CA -0.646 55.050 55.803 -0.178 0.000 0.912 172 Q CB 1.258 29.745 28.738 -0.417 0.000 1.244 172 Q HN 0.536 nan 8.270 nan 0.000 0.441 173 G N 1.973 110.836 108.800 0.105 0.000 2.532 173 G HA2 0.290 4.250 3.960 0.001 0.000 0.291 173 G HA3 0.290 4.250 3.960 0.001 0.000 0.291 173 G C -0.495 174.493 174.900 0.146 0.000 1.349 173 G CA -0.553 44.624 45.100 0.128 0.000 1.038 173 G HN 0.647 nan 8.290 nan 0.000 0.518 174 S N -1.132 114.637 115.700 0.116 0.000 2.580 174 S HA 0.165 4.636 4.470 0.001 0.000 0.266 174 S C -0.403 174.314 174.600 0.196 0.000 1.354 174 S CA -0.201 58.089 58.200 0.150 0.000 1.008 174 S CB 0.556 63.814 63.200 0.097 0.000 0.898 174 S HN 0.488 nan 8.310 nan 0.000 0.555 175 W N 1.822 123.144 121.300 0.036 0.000 2.283 175 W HA 0.493 5.154 4.660 0.001 0.000 0.341 175 W C 0.010 176.550 176.519 0.036 0.000 1.206 175 W CA -0.278 57.089 57.345 0.037 0.000 1.294 175 W CB 0.590 30.074 29.460 0.041 0.000 1.154 175 W HN 0.646 nan 8.180 nan 0.000 0.613 176 T N 3.290 117.408 114.554 -0.726 0.000 2.916 176 T HA 0.229 4.579 4.350 0.001 0.000 0.305 176 T C 0.026 173.739 174.700 -1.646 0.000 1.119 176 T CA -0.765 60.807 62.100 -0.881 0.000 1.008 176 T CB 1.500 70.131 68.868 -0.395 0.000 1.129 176 T HN 0.684 nan 8.240 nan 0.000 0.480 177 L N 2.284 122.748 121.223 -1.264 0.000 2.012 177 L HA 0.026 4.366 4.340 0.001 0.000 0.210 177 L C 2.458 179.071 176.870 -0.428 0.000 1.073 177 L CA 2.371 56.730 54.840 -0.802 0.000 0.748 177 L CB -1.279 40.676 42.059 -0.173 0.000 0.891 177 L HN 0.958 nan 8.230 nan 0.000 0.431 178 T N -0.752 113.605 114.554 -0.327 0.000 2.668 178 T HA -0.068 4.282 4.350 0.001 0.000 0.262 178 T C 1.368 175.951 174.700 -0.194 0.000 1.045 178 T CA 1.492 63.475 62.100 -0.195 0.000 1.152 178 T CB -0.644 68.134 68.868 -0.150 0.000 0.864 178 T HN 0.570 nan 8.240 nan 0.000 0.419 179 G N -0.399 108.252 108.800 -0.248 0.000 3.088 179 G HA2 0.467 4.428 3.960 0.001 0.000 0.217 179 G HA3 0.467 4.428 3.960 0.001 0.000 0.217 179 G C 0.817 175.588 174.900 -0.214 0.000 1.159 179 G CA 0.416 45.406 45.100 -0.183 0.000 0.760 179 G HN 0.824 nan 8.290 nan 0.000 0.550 180 G N 0.086 108.635 108.800 -0.418 0.000 2.539 180 G HA2 -0.260 3.701 3.960 0.001 0.000 0.256 180 G HA3 -0.260 3.701 3.960 0.001 0.000 0.256 180 G C -0.136 174.687 174.900 -0.129 0.000 1.233 180 G CA -0.141 44.782 45.100 -0.294 0.000 0.936 180 G HN 0.580 nan 8.290 nan 0.000 0.571 181 L N 3.103 124.413 121.223 0.145 0.000 2.265 181 L HA 0.403 4.744 4.340 0.001 0.000 0.288 181 L C -1.206 175.699 176.870 0.059 0.000 1.058 181 L CA -1.670 53.270 54.840 0.166 0.000 0.809 181 L CB 1.366 43.546 42.059 0.201 0.000 1.179 181 L HN 0.514 nan 8.230 nan 0.000 0.429 182 P HA 0.035 nan 4.420 nan 0.000 0.271 182 P C -0.465 176.825 177.300 -0.016 0.000 1.233 182 P CA -0.300 62.799 63.100 -0.001 0.000 0.789 182 P CB 0.698 32.398 31.700 0.001 0.000 0.951 183 E N -0.297 119.886 120.200 -0.029 0.000 2.390 183 E HA 0.341 4.692 4.350 0.001 0.000 0.261 183 E C 0.002 176.563 176.600 -0.065 0.000 1.076 183 E CA -0.541 55.833 56.400 -0.045 0.000 0.905 183 E CB 0.756 30.433 29.700 -0.039 0.000 0.984 183 E HN 0.513 nan 8.360 nan 0.000 0.427 184 A N 3.519 126.280 122.820 -0.098 0.000 2.477 184 A HA 0.087 4.407 4.320 0.001 0.000 0.246 184 A C 0.098 177.634 177.584 -0.079 0.000 1.078 184 A CA 0.017 51.978 52.037 -0.126 0.000 0.770 184 A CB 0.283 19.163 19.000 -0.201 0.000 1.011 184 A HN 0.526 nan 8.150 nan 0.000 0.494 185 K N 1.129 121.492 120.400 -0.062 0.000 2.230 185 K HA 0.153 4.473 4.320 0.001 0.000 0.253 185 K C -0.144 176.432 176.600 -0.041 0.000 1.008 185 K CA 0.114 56.376 56.287 -0.042 0.000 0.910 185 K CB 0.421 32.905 32.500 -0.027 0.000 0.994 185 K HN 0.626 nan 8.250 nan 0.000 0.495 186 K N 1.324 121.703 120.400 -0.036 0.000 2.144 186 K HA 0.020 4.340 4.320 0.001 0.000 0.270 186 K C 0.874 177.454 176.600 -0.032 0.000 1.005 186 K CA -0.050 56.217 56.287 -0.034 0.000 0.932 186 K CB 0.950 33.431 32.500 -0.033 0.000 1.021 186 K HN 0.470 nan 8.250 nan 0.000 0.462 187 E N 1.265 121.446 120.200 -0.031 0.000 2.085 187 E HA -0.230 4.121 4.350 0.001 0.000 0.194 187 E C 0.889 177.464 176.600 -0.042 0.000 0.994 187 E CA 1.628 58.008 56.400 -0.033 0.000 0.801 187 E CB 0.118 29.794 29.700 -0.039 0.000 0.743 187 E HN 0.642 nan 8.360 nan 0.000 0.453 188 D N 0.047 120.422 120.400 -0.042 0.000 2.378 188 D HA -0.149 4.492 4.640 0.001 0.000 0.227 188 D C 0.746 177.013 176.300 -0.055 0.000 1.012 188 D CA 0.613 54.585 54.000 -0.047 0.000 0.905 188 D CB -0.181 40.596 40.800 -0.039 0.000 0.895 188 D HN 0.308 nan 8.370 nan 0.000 0.532 189 E N -0.159 120.008 120.200 -0.054 0.000 2.479 189 E HA 0.196 4.546 4.350 0.001 0.000 0.193 189 E C 0.133 176.683 176.600 -0.084 0.000 1.049 189 E CA -0.015 56.348 56.400 -0.062 0.000 0.870 189 E CB 0.529 30.200 29.700 -0.049 0.000 0.944 189 E HN 0.298 nan 8.360 nan 0.000 0.492 190 L N 1.659 122.829 121.223 -0.088 0.000 2.319 190 L HA 0.291 4.631 4.340 0.001 0.000 0.281 190 L C -1.844 174.916 176.870 -0.184 0.000 1.005 190 L CA -1.876 52.891 54.840 -0.121 0.000 0.828 190 L CB 1.550 43.583 42.059 -0.043 0.000 1.227 190 L HN -0.175 nan 8.230 nan 0.000 0.415 191 P HA -0.054 nan 4.420 nan 0.000 0.219 191 P C -0.129 176.908 177.300 -0.439 0.000 1.150 191 P CA 1.206 63.985 63.100 -0.536 0.000 0.814 191 P CB 0.123 31.252 31.700 -0.953 0.000 0.787 192 F N -1.834 118.138 119.950 0.037 0.000 2.556 192 F HA 0.460 4.988 4.527 0.001 0.000 0.327 192 F C 0.796 176.673 175.800 0.129 0.000 1.059 192 F CA -1.177 56.858 58.000 0.057 0.000 0.953 192 F CB 1.210 40.215 39.000 0.007 0.000 1.227 192 F HN -0.205 nan 8.300 nan 0.000 0.478 193 H N 1.210 120.413 119.070 0.222 0.000 2.646 193 H HA 0.643 5.199 4.556 0.001 0.000 0.328 193 H C -1.824 173.575 175.328 0.117 0.000 0.998 193 H CA -0.612 55.515 56.048 0.131 0.000 1.225 193 H CB 1.633 31.451 29.762 0.094 0.000 1.457 193 H HN 0.472 nan 8.280 nan 0.000 0.505 194 V N 6.158 126.006 119.914 -0.110 0.000 2.555 194 V HA 0.204 4.324 4.120 0.001 0.000 0.302 194 V C -0.249 175.663 176.094 -0.302 0.000 1.038 194 V CA -0.767 61.443 62.300 -0.150 0.000 0.887 194 V CB 1.940 33.826 31.823 0.105 0.000 0.991 194 V HN 0.513 nan 8.190 nan 0.000 0.434 195 V N 4.084 123.841 119.914 -0.263 0.000 2.394 195 V HA 0.777 4.897 4.120 0.001 0.000 0.282 195 V C 0.327 176.356 176.094 -0.109 0.000 1.031 195 V CA -0.349 61.806 62.300 -0.242 0.000 0.881 195 V CB 1.425 33.090 31.823 -0.264 0.000 0.982 195 V HN 0.983 nan 8.190 nan 0.000 0.451 196 A N 4.593 127.339 122.820 -0.123 0.000 2.330 196 A HA 0.748 5.069 4.320 0.001 0.000 0.313 196 A C -1.213 176.235 177.584 -0.226 0.000 1.124 196 A CA -0.503 51.518 52.037 -0.027 0.000 0.774 196 A CB 0.640 19.711 19.000 0.118 0.000 1.198 196 A HN 0.704 nan 8.150 nan 0.000 0.465 197 Y N 1.502 121.596 120.300 -0.343 0.000 2.393 197 Y HA 0.227 4.777 4.550 0.001 0.000 0.338 197 Y C 0.494 175.925 175.900 -0.782 0.000 1.029 197 Y CA 0.442 58.180 58.100 -0.604 0.000 1.239 197 Y CB 0.998 38.910 38.460 -0.913 0.000 1.170 197 Y HN 0.736 nan 8.280 nan 0.000 0.515 198 D N 3.797 123.946 120.400 -0.417 0.000 2.422 198 D HA 0.092 4.733 4.640 0.001 0.000 0.227 198 D C -0.597 175.599 176.300 -0.174 0.000 1.190 198 D CA -0.020 53.830 54.000 -0.250 0.000 0.905 198 D CB -0.054 40.706 40.800 -0.067 0.000 1.034 198 D HN 0.276 nan 8.370 nan 0.000 0.507 199 F N 1.779 121.759 119.950 0.049 0.000 2.639 199 F HA 0.370 4.897 4.527 0.001 0.000 0.300 199 F C 1.664 177.460 175.800 -0.005 0.000 1.109 199 F CA -0.437 57.580 58.000 0.028 0.000 1.335 199 F CB 0.213 39.192 39.000 -0.036 0.000 1.014 199 F HN 0.555 nan 8.300 nan 0.000 0.537 200 G N 0.617 109.485 108.800 0.113 0.000 2.580 200 G HA2 0.113 4.074 3.960 0.001 0.000 0.204 200 G HA3 0.113 4.074 3.960 0.001 0.000 0.204 200 G C 0.086 174.993 174.900 0.011 0.000 1.107 200 G CA -0.477 44.635 45.100 0.019 0.000 0.881 200 G HN 0.580 nan 8.290 nan 0.000 0.497 201 A N 0.155 122.988 122.820 0.022 0.000 2.462 201 A HA 0.634 4.954 4.320 0.001 0.000 0.243 201 A C 0.750 178.339 177.584 0.008 0.000 1.076 201 A CA 0.381 52.431 52.037 0.022 0.000 0.773 201 A CB 0.432 19.429 19.000 -0.004 0.000 1.010 201 A HN 0.519 nan 8.150 nan 0.000 0.493 202 K N 1.223 121.640 120.400 0.029 0.000 2.249 202 K HA 0.201 4.521 4.320 0.001 0.000 0.280 202 K C 1.036 177.599 176.600 -0.061 0.000 1.033 202 K CA -0.377 55.925 56.287 0.024 0.000 0.946 202 K CB 0.973 33.517 32.500 0.073 0.000 1.005 202 K HN 0.719 nan 8.250 nan 0.000 0.469 203 R N 1.432 121.897 120.500 -0.059 0.000 2.103 203 R HA -0.242 4.099 4.340 0.001 0.000 0.242 203 R C 1.669 177.908 176.300 -0.102 0.000 1.142 203 R CA 1.810 57.825 56.100 -0.141 0.000 0.960 203 R CB -0.341 30.016 30.300 0.096 0.000 0.858 203 R HN 0.556 nan 8.270 nan 0.000 0.439 204 N N 0.717 119.414 118.700 -0.005 0.000 2.205 204 N HA -0.118 4.622 4.740 0.001 0.000 0.186 204 N C 1.575 177.064 175.510 -0.036 0.000 1.015 204 N CA 1.075 54.131 53.050 0.009 0.000 0.862 204 N CB -0.057 38.452 38.487 0.035 0.000 0.986 204 N HN 0.200 nan 8.380 nan 0.000 0.429 205 I N 0.012 120.564 120.570 -0.029 0.000 2.179 205 I HA -0.263 3.908 4.170 0.001 0.000 0.242 205 I C 1.868 177.859 176.117 -0.210 0.000 1.088 205 I CA 0.803 62.088 61.300 -0.024 0.000 1.357 205 I CB -0.269 37.735 38.000 0.007 0.000 1.051 205 I HN 0.170 nan 8.210 nan 0.000 0.409 206 L N 0.123 121.146 121.223 -0.333 0.000 2.046 206 L HA -0.214 4.126 4.340 0.001 0.000 0.208 206 L C 2.754 179.512 176.870 -0.187 0.000 1.077 206 L CA 1.520 56.065 54.840 -0.492 0.000 0.747 206 L CB -0.777 40.515 42.059 -1.278 0.000 0.896 206 L HN 0.213 nan 8.230 nan 0.000 0.432 207 R N -0.219 120.258 120.500 -0.039 0.000 2.073 207 R HA -0.125 4.216 4.340 0.001 0.000 0.234 207 R C 2.405 178.705 176.300 0.001 0.000 1.134 207 R CA 1.497 57.695 56.100 0.163 0.000 0.952 207 R CB -0.233 30.186 30.300 0.198 0.000 0.850 207 R HN 0.298 nan 8.270 nan 0.000 0.433 208 M N 0.191 119.692 119.600 -0.166 0.000 2.213 208 M HA -0.167 4.314 4.480 0.001 0.000 0.263 208 M C 2.084 178.150 176.300 -0.389 0.000 1.062 208 M CA 1.480 56.562 55.300 -0.363 0.000 1.105 208 M CB -0.158 32.039 32.600 -0.671 0.000 1.385 208 M HN 0.168 nan 8.290 nan 0.000 0.417 209 L N -0.831 120.212 121.223 -0.300 0.000 2.093 209 L HA -0.153 4.188 4.340 0.001 0.000 0.208 209 L C 2.361 179.233 176.870 0.004 0.000 1.085 209 L CA 0.695 55.465 54.840 -0.118 0.000 0.755 209 L CB -0.535 41.487 42.059 -0.061 0.000 0.904 209 L HN 0.096 nan 8.230 nan 0.000 0.435 210 V N -0.414 119.524 119.914 0.040 0.000 2.490 210 V HA -0.274 3.847 4.120 0.001 0.000 0.250 210 V C 1.947 178.066 176.094 0.041 0.000 1.061 210 V CA 1.680 64.035 62.300 0.091 0.000 1.064 210 V CB -0.544 31.384 31.823 0.175 0.000 0.670 210 V HN 0.426 nan 8.190 nan 0.000 0.461 211 D N 0.244 120.644 120.400 -0.001 0.000 2.218 211 D HA -0.112 4.528 4.640 0.001 0.000 0.204 211 D C 2.167 178.462 176.300 -0.009 0.000 0.976 211 D CA 1.001 54.991 54.000 -0.018 0.000 0.853 211 D CB -0.173 40.593 40.800 -0.057 0.000 0.939 211 D HN 0.439 nan 8.370 nan 0.000 0.481 212 R N -0.828 119.674 120.500 0.005 0.000 2.359 212 R HA 0.300 4.640 4.340 0.001 0.000 0.231 212 R C 1.096 177.478 176.300 0.137 0.000 0.913 212 R CA 0.451 56.590 56.100 0.065 0.000 1.075 212 R CB 0.730 31.074 30.300 0.073 0.000 1.087 212 R HN 0.092 nan 8.270 nan 0.000 0.515 213 G N 0.318 109.158 108.800 0.067 0.000 2.163 213 G HA2 -0.237 3.724 3.960 0.001 0.000 0.213 213 G HA3 -0.237 3.724 3.960 0.001 0.000 0.213 213 G C 0.034 174.955 174.900 0.034 0.000 0.991 213 G CA -0.505 44.574 45.100 -0.035 0.000 0.653 213 G HN 0.319 nan 8.290 nan 0.000 0.518 214 C N 1.758 121.158 119.300 0.166 0.000 2.307 214 C HA 0.727 5.187 4.460 0.001 0.000 0.340 214 C C 0.948 176.036 174.990 0.163 0.000 1.275 214 C CA -0.913 58.233 59.018 0.213 0.000 1.811 214 C CB 0.528 28.399 27.740 0.217 0.000 2.372 214 C HN 0.683 nan 8.230 nan 0.000 0.531 215 R N 3.773 124.382 120.500 0.181 0.000 2.349 215 R HA 0.736 5.076 4.340 0.001 0.000 0.299 215 R C -1.448 175.013 176.300 0.268 0.000 1.027 215 R CA -0.304 55.907 56.100 0.185 0.000 0.958 215 R CB 0.499 30.869 30.300 0.117 0.000 1.047 215 R HN 0.768 nan 8.270 nan 0.000 0.468 216 L N 2.339 123.703 121.223 0.234 0.000 2.342 216 L HA 0.462 4.802 4.340 0.001 0.000 0.271 216 L C -0.304 176.662 176.870 0.160 0.000 1.008 216 L CA -1.019 53.931 54.840 0.183 0.000 0.818 216 L CB 2.475 44.602 42.059 0.115 0.000 1.296 216 L HN 0.708 nan 8.230 nan 0.000 0.427 217 T N 3.259 117.864 114.554 0.087 0.000 2.912 217 T HA 0.452 4.802 4.350 0.001 0.000 0.326 217 T C -0.232 174.372 174.700 -0.159 0.000 1.080 217 T CA -0.387 61.729 62.100 0.027 0.000 1.000 217 T CB 0.466 69.445 68.868 0.186 0.000 1.008 217 T HN 0.141 nan 8.240 nan 0.000 0.473 218 I N 5.012 125.378 120.570 -0.340 0.000 2.396 218 I HA 0.285 4.455 4.170 0.001 0.000 0.289 218 I C 0.650 176.564 176.117 -0.339 0.000 1.056 218 I CA -0.956 60.069 61.300 -0.459 0.000 1.365 218 I CB 0.178 37.598 38.000 -0.966 0.000 1.407 218 I HN 0.340 nan 8.210 nan 0.000 0.509 219 V N 6.140 125.864 119.914 -0.316 0.000 2.581 219 V HA 0.682 4.803 4.120 0.001 0.000 0.303 219 V C -2.594 173.361 176.094 -0.231 0.000 1.041 219 V CA -2.482 59.640 62.300 -0.297 0.000 0.907 219 V CB 1.553 33.087 31.823 -0.483 0.000 0.994 219 V HN 0.438 nan 8.190 nan 0.000 0.442 220 P HA 0.153 nan 4.420 nan 0.000 0.267 220 P C 0.805 178.145 177.300 0.066 0.000 1.200 220 P CA 0.707 63.807 63.100 0.001 0.000 0.772 220 P CB 0.862 32.577 31.700 0.024 0.000 0.855 221 A N 3.237 126.166 122.820 0.183 0.000 2.024 221 A HA -0.246 4.074 4.320 0.001 0.000 0.220 221 A C 1.663 179.598 177.584 0.586 0.000 1.164 221 A CA 1.776 54.114 52.037 0.502 0.000 0.643 221 A CB -0.926 18.466 19.000 0.653 0.000 0.806 221 A HN 0.608 nan 8.150 nan 0.000 0.451 222 Q N -0.317 119.580 119.800 0.162 0.000 2.360 222 Q HA 0.107 4.448 4.340 0.001 0.000 0.202 222 Q C 0.133 176.251 176.000 0.196 0.000 0.915 222 Q CA 0.233 56.037 55.803 0.002 0.000 0.943 222 Q CB -0.012 28.498 28.738 -0.379 0.000 1.064 222 Q HN 0.467 nan 8.270 nan 0.000 0.511 223 T N 1.425 116.142 114.554 0.272 0.000 2.933 223 T HA 0.038 4.388 4.350 0.001 0.000 0.306 223 T C 0.424 175.326 174.700 0.337 0.000 1.045 223 T CA 0.156 62.389 62.100 0.223 0.000 1.143 223 T CB 0.497 69.386 68.868 0.035 0.000 1.003 223 T HN 0.372 nan 8.240 nan 0.000 0.540 224 S N 2.345 118.163 115.700 0.197 0.000 2.592 224 S HA 0.448 4.918 4.470 0.001 0.000 0.271 224 S C 1.668 176.377 174.600 0.183 0.000 1.326 224 S CA -0.458 57.832 58.200 0.149 0.000 1.024 224 S CB 0.996 64.241 63.200 0.075 0.000 0.921 224 S HN 0.775 nan 8.310 nan 0.000 0.527 225 A N 2.247 125.069 122.820 0.004 0.000 1.908 225 A HA -0.056 4.265 4.320 0.001 0.000 0.218 225 A C 1.999 179.671 177.584 0.147 0.000 1.181 225 A CA 1.895 53.861 52.037 -0.120 0.000 0.627 225 A CB -1.216 17.395 19.000 -0.648 0.000 0.818 225 A HN 0.915 nan 8.150 nan 0.000 0.445 226 E N 0.518 120.760 120.200 0.070 0.000 2.038 226 E HA -0.167 4.184 4.350 0.001 0.000 0.195 226 E C 1.614 178.283 176.600 0.115 0.000 1.000 226 E CA 1.496 57.949 56.400 0.087 0.000 0.803 226 E CB -0.341 29.389 29.700 0.049 0.000 0.750 226 E HN 0.543 nan 8.360 nan 0.000 0.448 227 D N -0.437 120.029 120.400 0.110 0.000 2.182 227 D HA -0.114 4.526 4.640 0.001 0.000 0.201 227 D C 1.848 178.217 176.300 0.115 0.000 0.986 227 D CA 0.581 54.639 54.000 0.097 0.000 0.847 227 D CB -0.088 40.761 40.800 0.080 0.000 0.942 227 D HN 0.026 nan 8.370 nan 0.000 0.467 228 V N 0.604 120.624 119.914 0.177 0.000 2.255 228 V HA -0.164 3.957 4.120 0.001 0.000 0.243 228 V C 2.644 178.839 176.094 0.168 0.000 1.038 228 V CA 0.885 63.294 62.300 0.183 0.000 1.008 228 V CB -0.459 31.561 31.823 0.328 0.000 0.645 228 V HN 0.190 nan 8.190 nan 0.000 0.449 229 L N -0.175 121.191 121.223 0.237 0.000 2.103 229 L HA -0.309 4.031 4.340 0.001 0.000 0.215 229 L C 2.581 179.532 176.870 0.136 0.000 1.080 229 L CA 1.824 56.779 54.840 0.193 0.000 0.764 229 L CB -0.754 41.431 42.059 0.209 0.000 0.890 229 L HN 0.357 nan 8.230 nan 0.000 0.435 230 K N -0.409 120.063 120.400 0.121 0.000 2.211 230 K HA -0.170 4.150 4.320 0.001 0.000 0.204 230 K C 2.003 178.663 176.600 0.099 0.000 1.047 230 K CA 1.313 57.658 56.287 0.096 0.000 0.935 230 K CB -0.160 32.390 32.500 0.083 0.000 0.728 230 K HN 0.399 nan 8.250 nan 0.000 0.452 231 M N -0.180 119.486 119.600 0.111 0.000 2.476 231 M HA -0.067 4.413 4.480 0.001 0.000 0.262 231 M C -0.146 176.254 176.300 0.167 0.000 1.079 231 M CA 0.635 56.015 55.300 0.132 0.000 1.104 231 M CB -0.316 32.369 32.600 0.142 0.000 1.409 231 M HN 0.156 nan 8.290 nan 0.000 0.467 232 N N 0.124 118.911 118.700 0.144 0.000 2.771 232 N HA -0.083 4.658 4.740 0.001 0.000 0.249 232 N C -2.603 173.024 175.510 0.195 0.000 1.069 232 N CA -0.250 52.896 53.050 0.160 0.000 0.688 232 N CB -0.787 37.783 38.487 0.138 0.000 0.928 232 N HN 0.221 nan 8.380 nan 0.000 0.551 233 P HA 0.049 nan 4.420 nan 0.000 0.269 233 P C 0.009 177.358 177.300 0.082 0.000 1.209 233 P CA 0.164 63.268 63.100 0.006 0.000 0.776 233 P CB 0.654 32.280 31.700 -0.123 0.000 0.876 234 D N 0.350 120.789 120.400 0.066 0.000 2.305 234 D HA 0.121 4.761 4.640 0.001 0.000 0.206 234 D C 1.046 177.295 176.300 -0.086 0.000 0.974 234 D CA 1.019 55.090 54.000 0.117 0.000 0.871 234 D CB 0.421 41.318 40.800 0.161 0.000 0.947 234 D HN 0.593 nan 8.370 nan 0.000 0.516 235 G N -0.034 108.699 108.800 -0.111 0.000 2.632 235 G HA2 0.527 4.488 3.960 0.001 0.000 0.292 235 G HA3 0.527 4.488 3.960 0.001 0.000 0.292 235 G C -1.648 173.274 174.900 0.037 0.000 1.465 235 G CA -0.716 44.342 45.100 -0.071 0.000 0.824 235 G HN -0.023 nan 8.290 nan 0.000 0.509 236 I N 0.700 121.329 120.570 0.099 0.000 2.406 236 I HA 0.496 4.667 4.170 0.001 0.000 0.290 236 I C -1.087 175.093 176.117 0.105 0.000 0.999 236 I CA -0.709 60.578 61.300 -0.023 0.000 1.124 236 I CB 1.975 39.759 38.000 -0.360 0.000 1.289 236 I HN 0.426 nan 8.210 nan 0.000 0.441 237 F N 7.291 127.196 119.950 -0.075 0.000 2.495 237 F HA 0.654 5.182 4.527 0.001 0.000 0.327 237 F C -1.223 174.477 175.800 -0.165 0.000 1.103 237 F CA -0.749 57.139 58.000 -0.186 0.000 0.949 237 F CB 1.239 40.146 39.000 -0.156 0.000 1.142 237 F HN 0.173 nan 8.300 nan 0.000 0.457 238 L N 6.252 126.689 121.223 -1.310 0.000 2.295 238 L HA 0.383 4.723 4.340 0.001 0.000 0.281 238 L C 0.322 176.432 176.870 -1.267 0.000 1.018 238 L CA -0.774 53.517 54.840 -0.915 0.000 0.841 238 L CB 1.052 42.834 42.059 -0.463 0.000 1.218 238 L HN 0.753 nan 8.230 nan 0.000 0.424 239 S N 2.786 118.021 115.700 -0.774 0.000 2.606 239 S HA 0.182 4.652 4.470 0.001 0.000 0.257 239 S C 0.230 174.792 174.600 -0.063 0.000 1.327 239 S CA -0.700 57.315 58.200 -0.309 0.000 0.984 239 S CB 0.641 63.809 63.200 -0.054 0.000 0.941 239 S HN 0.732 nan 8.310 nan 0.000 0.576 240 N N 0.490 119.189 118.700 -0.001 0.000 2.379 240 N HA 0.611 5.352 4.740 0.001 0.000 0.260 240 N C 0.094 175.648 175.510 0.072 0.000 1.254 240 N CA -0.137 52.921 53.050 0.013 0.000 0.958 240 N CB 0.606 39.159 38.487 0.110 0.000 1.208 240 N HN 1.060 nan 8.380 nan 0.000 0.532 241 G N -1.193 107.628 108.800 0.035 0.000 2.368 241 G HA2 0.365 4.325 3.960 0.001 0.000 0.293 241 G HA3 0.365 4.325 3.960 0.001 0.000 0.293 241 G C -3.343 171.553 174.900 -0.007 0.000 1.467 241 G CA -0.861 44.259 45.100 0.032 0.000 0.804 241 G HN 0.523 nan 8.290 nan 0.000 0.535 242 P HA 0.581 nan 4.420 nan 0.000 0.276 242 P C 0.910 178.221 177.300 0.018 0.000 1.261 242 P CA 1.128 64.240 63.100 0.021 0.000 0.800 242 P CB 1.157 32.884 31.700 0.044 0.000 1.066 243 G N 0.243 109.091 108.800 0.079 0.000 2.698 243 G HA2 -0.183 3.778 3.960 0.001 0.000 0.233 243 G HA3 -0.183 3.778 3.960 0.001 0.000 0.233 243 G C -0.823 173.983 174.900 -0.156 0.000 1.352 243 G CA -0.204 44.932 45.100 0.061 0.000 0.879 243 G HN 0.696 nan 8.290 nan 0.000 0.567 244 D N 0.999 121.159 120.400 -0.399 0.000 2.308 244 D HA 0.438 5.078 4.640 0.001 0.000 0.251 244 D C -0.268 175.646 176.300 -0.642 0.000 1.127 244 D CA -1.523 51.875 54.000 -1.002 0.000 0.876 244 D CB 1.479 41.855 40.800 -0.706 0.000 1.176 244 D HN 0.061 nan 8.370 nan 0.000 0.446 245 P HA -0.078 nan 4.420 nan 0.000 0.217 245 P C 1.076 178.103 177.300 -0.455 0.000 1.154 245 P CA 0.962 63.757 63.100 -0.508 0.000 0.841 245 P CB 0.099 31.530 31.700 -0.448 0.000 0.788 246 A N 1.803 124.373 122.820 -0.418 0.000 1.881 246 A HA -0.170 4.150 4.320 0.001 0.000 0.219 246 A C -0.180 177.236 177.584 -0.279 0.000 1.215 246 A CA 2.720 54.569 52.037 -0.314 0.000 0.648 246 A CB -2.558 16.290 19.000 -0.253 0.000 0.832 246 A HN 0.257 nan 8.150 nan 0.000 0.455 247 P HA 0.039 nan 4.420 nan 0.000 0.244 247 P C -0.226 176.926 177.300 -0.246 0.000 1.211 247 P CA 0.349 63.331 63.100 -0.197 0.000 0.760 247 P CB -0.730 30.886 31.700 -0.141 0.000 0.961 248 C N 2.052 121.112 119.300 -0.401 0.000 2.865 248 C HA 0.065 4.526 4.460 0.001 0.000 0.545 248 C C 1.880 176.408 174.990 -0.771 0.000 1.154 248 C CA -0.601 57.986 59.018 -0.718 0.000 1.375 248 C CB -1.884 25.333 27.740 -0.870 0.000 1.627 248 C HN 0.361 nan 8.230 nan 0.000 0.623 249 D N 1.751 121.888 120.400 -0.439 0.000 2.154 249 D HA -0.328 4.313 4.640 0.001 0.000 0.190 249 D C 1.498 177.641 176.300 -0.263 0.000 1.003 249 D CA 2.292 56.134 54.000 -0.264 0.000 0.849 249 D CB -0.869 39.875 40.800 -0.094 0.000 0.942 249 D HN 0.655 nan 8.370 nan 0.000 0.446 250 Y N 0.328 120.574 120.300 -0.091 0.000 2.069 250 Y HA -0.100 4.450 4.550 0.001 0.000 0.278 250 Y C 2.796 178.636 175.900 -0.101 0.000 1.175 250 Y CA 1.300 59.359 58.100 -0.067 0.000 1.134 250 Y CB -1.289 37.165 38.460 -0.010 0.000 0.965 250 Y HN 0.130 nan 8.280 nan 0.000 0.498 251 A N 1.616 124.158 122.820 -0.464 0.000 1.858 251 A HA -0.120 4.201 4.320 0.001 0.000 0.216 251 A C 2.329 179.708 177.584 -0.342 0.000 1.190 251 A CA 2.096 53.916 52.037 -0.362 0.000 0.617 251 A CB -1.216 17.402 19.000 -0.636 0.000 0.827 251 A HN 0.600 nan 8.150 nan 0.000 0.443 252 I N -0.445 119.891 120.570 -0.389 0.000 2.335 252 I HA -0.240 3.931 4.170 0.001 0.000 0.251 252 I C 2.541 178.521 176.117 -0.229 0.000 1.129 252 I CA 1.725 62.847 61.300 -0.297 0.000 1.402 252 I CB -0.846 36.979 38.000 -0.292 0.000 1.069 252 I HN 0.273 nan 8.210 nan 0.000 0.424 253 T N 0.851 115.281 114.554 -0.208 0.000 2.701 253 T HA -0.119 4.232 4.350 0.001 0.000 0.263 253 T C 2.128 176.695 174.700 -0.222 0.000 1.040 253 T CA 1.560 63.559 62.100 -0.168 0.000 1.147 253 T CB -0.285 68.516 68.868 -0.112 0.000 0.865 253 T HN 0.483 nan 8.240 nan 0.000 0.426 254 A N 0.979 123.647 122.820 -0.254 0.000 1.908 254 A HA -0.080 4.240 4.320 0.001 0.000 0.218 254 A C 2.260 179.419 177.584 -0.707 0.000 1.181 254 A CA 1.450 53.214 52.037 -0.456 0.000 0.627 254 A CB -0.874 17.932 19.000 -0.324 0.000 0.818 254 A HN 0.551 nan 8.150 nan 0.000 0.445 255 I N -0.783 119.576 120.570 -0.351 0.000 2.286 255 I HA -0.304 3.866 4.170 0.001 0.000 0.248 255 I C 2.753 178.808 176.117 -0.104 0.000 1.115 255 I CA 1.471 62.709 61.300 -0.104 0.000 1.392 255 I CB -0.350 37.599 38.000 -0.083 0.000 1.065 255 I HN 0.425 nan 8.210 nan 0.000 0.418 256 Q N 0.420 120.122 119.800 -0.164 0.000 2.124 256 Q HA -0.254 4.086 4.340 0.001 0.000 0.202 256 Q C 2.171 178.104 176.000 -0.111 0.000 0.977 256 Q CA 1.505 57.239 55.803 -0.115 0.000 0.850 256 Q CB -0.010 28.656 28.738 -0.120 0.000 0.901 256 Q HN 0.303 nan 8.270 nan 0.000 0.429 257 K N 0.065 120.334 120.400 -0.219 0.000 2.002 257 K HA -0.135 4.185 4.320 0.001 0.000 0.209 257 K C 1.605 178.153 176.600 -0.088 0.000 1.048 257 K CA 1.382 57.544 56.287 -0.209 0.000 0.930 257 K CB -0.195 32.084 32.500 -0.369 0.000 0.714 257 K HN 0.074 nan 8.250 nan 0.000 0.438 258 F N 0.792 120.735 119.950 -0.011 0.000 2.192 258 F HA -0.138 4.389 4.527 0.001 0.000 0.301 258 F C 1.626 177.418 175.800 -0.013 0.000 1.079 258 F CA 0.950 58.946 58.000 -0.006 0.000 1.303 258 F CB -0.659 38.333 39.000 -0.013 0.000 1.024 258 F HN -0.016 nan 8.300 nan 0.000 0.494 259 L N -0.503 120.806 121.223 0.142 0.000 2.610 259 L HA -0.074 4.266 4.340 0.001 0.000 0.232 259 L C 1.744 178.649 176.870 0.059 0.000 1.149 259 L CA 0.646 55.535 54.840 0.081 0.000 0.872 259 L CB -0.473 41.607 42.059 0.035 0.000 0.992 259 L HN 0.199 nan 8.230 nan 0.000 0.447 260 E N -0.817 119.419 120.200 0.061 0.000 2.340 260 E HA -0.033 4.318 4.350 0.001 0.000 0.194 260 E C 1.224 177.864 176.600 0.066 0.000 0.996 260 E CA 0.369 56.797 56.400 0.047 0.000 0.869 260 E CB 0.408 30.125 29.700 0.028 0.000 0.835 260 E HN 0.411 nan 8.360 nan 0.000 0.493 261 T N -1.238 113.371 114.554 0.091 0.000 2.814 261 T HA 0.086 4.436 4.350 0.001 0.000 0.284 261 T C 0.529 175.278 174.700 0.082 0.000 0.998 261 T CA -0.537 61.623 62.100 0.100 0.000 0.935 261 T CB 1.073 70.018 68.868 0.127 0.000 1.167 261 T HN -0.289 nan 8.240 nan 0.000 0.545 262 D N -0.204 120.251 120.400 0.092 0.000 2.395 262 D HA 0.328 4.969 4.640 0.001 0.000 0.213 262 D C 0.322 176.563 176.300 -0.098 0.000 1.110 262 D CA -0.126 53.924 54.000 0.083 0.000 0.835 262 D CB -0.153 40.769 40.800 0.202 0.000 0.965 262 D HN 0.539 nan 8.370 nan 0.000 0.505 263 I N 2.462 122.901 120.570 -0.218 0.000 2.618 263 I HA 0.074 4.244 4.170 0.001 0.000 0.284 263 I C -2.036 173.900 176.117 -0.303 0.000 1.146 263 I CA -1.491 59.487 61.300 -0.537 0.000 1.425 263 I CB 0.522 38.315 38.000 -0.345 0.000 1.383 263 I HN -0.304 nan 8.210 nan 0.000 0.562 264 P HA 0.149 nan 4.420 nan 0.000 0.271 264 P C -0.845 176.537 177.300 0.137 0.000 1.220 264 P CA -0.054 63.014 63.100 -0.053 0.000 0.768 264 P CB 0.798 32.449 31.700 -0.081 0.000 0.848 265 V N 4.910 124.937 119.914 0.189 0.000 2.540 265 V HA 0.538 4.659 4.120 0.001 0.000 0.302 265 V C -0.695 175.465 176.094 0.110 0.000 1.035 265 V CA -0.447 61.929 62.300 0.126 0.000 0.873 265 V CB 1.441 33.271 31.823 0.011 0.000 0.992 265 V HN 0.391 nan 8.190 nan 0.000 0.428 266 F N 3.241 122.956 119.950 -0.392 0.000 2.561 266 F HA 0.879 5.406 4.527 0.001 0.000 0.313 266 F C 0.122 175.513 175.800 -0.681 0.000 1.126 266 F CA -0.927 56.609 58.000 -0.773 0.000 0.918 266 F CB 1.952 40.105 39.000 -1.410 0.000 1.199 266 F HN 0.602 nan 8.300 nan 0.000 0.444 267 G N 5.961 114.160 108.800 -1.002 0.000 2.524 267 G HA2 0.702 4.663 3.960 0.001 0.000 0.310 267 G HA3 0.702 4.663 3.960 0.001 0.000 0.310 267 G C -1.584 172.691 174.900 -1.041 0.000 1.279 267 G CA -0.653 43.825 45.100 -1.038 0.000 0.974 267 G HN 0.721 nan 8.290 nan 0.000 0.484 271 G N -0.817 107.833 108.800 -0.251 0.000 2.448 271 G HA2 -0.321 3.640 3.960 0.001 0.000 0.219 271 G HA3 -0.321 3.640 3.960 0.001 0.000 0.219 271 G C 1.228 175.938 174.900 -0.318 0.000 1.127 271 G CA 1.380 46.299 45.100 -0.302 0.000 0.766 271 G HN 0.667 nan 8.290 nan 0.000 0.552 272 H N -0.232 118.601 119.070 -0.394 0.000 2.415 272 H HA 0.144 4.701 4.556 0.001 0.000 0.297 272 H C 2.524 177.679 175.328 -0.288 0.000 1.048 272 H CA 1.553 57.394 56.048 -0.345 0.000 1.365 272 H CB -0.012 29.534 29.762 -0.360 0.000 1.421 272 H HN 0.373 nan 8.280 nan 0.000 0.533 273 Q N 0.237 119.836 119.800 -0.336 0.000 2.046 273 Q HA -0.080 4.260 4.340 0.001 0.000 0.200 273 Q C 2.431 178.202 176.000 -0.381 0.000 0.975 273 Q CA 1.638 57.215 55.803 -0.376 0.000 0.836 273 Q CB 0.032 28.613 28.738 -0.262 0.000 0.896 273 Q HN 0.472 nan 8.270 nan 0.000 0.428 274 L N 0.350 121.345 121.223 -0.381 0.000 2.042 274 L HA -0.213 4.128 4.340 0.001 0.000 0.210 274 L C 2.440 179.120 176.870 -0.316 0.000 1.076 274 L CA 0.760 55.368 54.840 -0.387 0.000 0.749 274 L CB -0.568 41.209 42.059 -0.470 0.000 0.893 274 L HN 0.323 nan 8.230 nan 0.000 0.432 275 L N 0.226 121.267 121.223 -0.304 0.000 2.083 275 L HA -0.115 4.225 4.340 0.001 0.000 0.209 275 L C 2.531 179.258 176.870 -0.238 0.000 1.083 275 L CA 2.004 56.699 54.840 -0.243 0.000 0.752 275 L CB -0.687 41.239 42.059 -0.223 0.000 0.899 275 L HN 0.103 nan 8.230 nan 0.000 0.433 276 A N -0.358 122.273 122.820 -0.315 0.000 1.929 276 A HA -0.063 4.258 4.320 0.001 0.000 0.216 276 A C 2.232 179.689 177.584 -0.212 0.000 1.176 276 A CA 1.654 53.529 52.037 -0.271 0.000 0.628 276 A CB -0.816 17.972 19.000 -0.353 0.000 0.816 276 A HN 0.512 nan 8.150 nan 0.000 0.444 277 L N -0.564 120.517 121.223 -0.236 0.000 1.989 277 L HA -0.223 4.118 4.340 0.001 0.000 0.211 277 L C 3.036 179.801 176.870 -0.175 0.000 1.071 277 L CA 1.277 55.993 54.840 -0.206 0.000 0.749 277 L CB -0.540 41.372 42.059 -0.244 0.000 0.890 277 L HN 0.413 nan 8.230 nan 0.000 0.431 278 A N -1.175 121.535 122.820 -0.183 0.000 2.070 278 A HA -0.141 4.180 4.320 0.001 0.000 0.220 278 A C 2.269 179.785 177.584 -0.113 0.000 1.159 278 A CA 1.813 53.759 52.037 -0.151 0.000 0.656 278 A CB -0.382 18.526 19.000 -0.153 0.000 0.800 278 A HN 0.407 nan 8.150 nan 0.000 0.453 279 S N -1.809 113.824 115.700 -0.112 0.000 2.556 279 S HA 0.390 4.860 4.470 0.001 0.000 0.216 279 S C 1.266 175.822 174.600 -0.074 0.000 0.970 279 S CA 0.655 58.807 58.200 -0.080 0.000 0.912 279 S CB 0.270 63.428 63.200 -0.070 0.000 0.790 279 S HN 1.559 nan 8.310 nan 0.000 0.504 280 G N 1.104 109.850 108.800 -0.089 0.000 2.144 280 G HA2 -0.114 3.847 3.960 0.001 0.000 0.218 280 G HA3 -0.114 3.847 3.960 0.001 0.000 0.218 280 G C 0.115 174.968 174.900 -0.079 0.000 0.988 280 G CA -0.127 44.926 45.100 -0.077 0.000 0.659 280 G HN 0.781 nan 8.290 nan 0.000 0.522 281 A N -0.266 122.495 122.820 -0.098 0.000 2.252 281 A HA 0.824 5.144 4.320 0.001 0.000 0.305 281 A C 0.343 177.864 177.584 -0.105 0.000 1.097 281 A CA -0.322 51.657 52.037 -0.096 0.000 0.849 281 A CB 0.810 19.745 19.000 -0.109 0.000 1.142 281 A HN 0.285 nan 8.150 nan 0.000 0.499 282 K N 0.783 121.129 120.400 -0.089 0.000 2.259 282 K HA 0.514 4.834 4.320 0.001 0.000 0.252 282 K C -0.612 175.938 176.600 -0.083 0.000 0.936 282 K CA -0.390 55.846 56.287 -0.084 0.000 0.810 282 K CB 1.845 34.310 32.500 -0.059 0.000 1.143 282 K HN 0.849 nan 8.250 nan 0.000 0.427 283 T N -1.776 112.727 114.554 -0.086 0.000 2.929 283 T HA 0.605 4.956 4.350 0.001 0.000 0.284 283 T C 0.194 174.901 174.700 0.012 0.000 1.014 283 T CA -0.750 61.317 62.100 -0.055 0.000 1.051 283 T CB 1.247 70.056 68.868 -0.098 0.000 1.028 283 T HN 0.398 nan 8.240 nan 0.000 0.485 284 V N -0.649 119.305 119.914 0.068 0.000 3.040 284 V HA 0.722 4.842 4.120 0.001 0.000 0.312 284 V C -0.533 175.656 176.094 0.157 0.000 1.115 284 V CA -1.419 60.935 62.300 0.090 0.000 0.998 284 V CB 1.794 33.627 31.823 0.017 0.000 1.042 284 V HN 1.105 nan 8.190 nan 0.000 0.433 285 K N 2.613 123.051 120.400 0.063 0.000 2.227 285 K HA 0.596 4.917 4.320 0.001 0.000 0.280 285 K C -0.216 176.239 176.600 -0.242 0.000 1.041 285 K CA -0.555 55.585 56.287 -0.244 0.000 0.905 285 K CB 1.146 33.461 32.500 -0.309 0.000 1.068 285 K HN 0.817 nan 8.250 nan 0.000 0.470 286 M N 3.114 122.517 119.600 -0.328 0.000 2.198 286 M HA 0.055 4.535 4.480 0.001 0.000 0.315 286 M C 1.527 177.684 176.300 -0.239 0.000 1.134 286 M CA 0.204 55.333 55.300 -0.285 0.000 1.171 286 M CB 0.721 33.087 32.600 -0.389 0.000 1.413 286 M HN 0.623 nan 8.290 nan 0.000 0.467 287 K N 1.247 121.517 120.400 -0.217 0.000 2.020 287 K HA -0.194 4.126 4.320 0.001 0.000 0.212 287 K C 1.000 177.606 176.600 0.011 0.000 1.050 287 K CA 2.325 58.553 56.287 -0.099 0.000 0.929 287 K CB 0.039 32.500 32.500 -0.064 0.000 0.714 287 K HN 0.726 nan 8.250 nan 0.000 0.443 288 F N -2.945 116.983 119.950 -0.036 0.000 2.925 288 F HA 0.443 4.971 4.527 0.001 0.000 0.359 288 F C 0.387 176.160 175.800 -0.046 0.000 1.038 288 F CA 0.021 58.006 58.000 -0.025 0.000 1.130 288 F CB 0.343 39.375 39.000 0.052 0.000 1.093 288 F HN 0.203 nan 8.300 nan 0.000 0.561 289 G N 1.211 109.796 108.800 -0.358 0.000 2.660 289 G HA2 -0.136 3.824 3.960 0.001 0.000 0.215 289 G HA3 -0.136 3.824 3.960 0.001 0.000 0.215 289 G C -1.235 173.464 174.900 -0.335 0.000 1.345 289 G CA -0.368 44.458 45.100 -0.458 0.000 0.877 289 G HN 0.782 nan 8.290 nan 0.000 0.549 290 H N 0.293 118.860 119.070 -0.839 0.000 2.860 290 H HA 0.538 5.094 4.556 0.001 0.000 0.312 290 H C -0.964 173.982 175.328 -0.636 0.000 0.995 290 H CA -0.585 55.172 56.048 -0.485 0.000 1.311 290 H CB 1.156 30.644 29.762 -0.457 0.000 1.478 290 H HN 0.573 nan 8.280 nan 0.000 0.508 291 H N 2.234 121.371 119.070 0.112 0.000 2.953 291 H HA 0.537 5.093 4.556 0.001 0.000 0.290 291 H C 0.135 175.562 175.328 0.165 0.000 1.113 291 H CA -0.479 55.635 56.048 0.110 0.000 1.454 291 H CB 1.634 31.424 29.762 0.047 0.000 1.525 291 H HN 0.927 nan 8.280 nan 0.000 0.505 292 G N 0.089 109.053 108.800 0.273 0.000 2.321 292 G HA2 0.419 4.380 3.960 0.001 0.000 0.296 292 G HA3 0.419 4.380 3.960 0.001 0.000 0.296 292 G C -0.449 174.581 174.900 0.217 0.000 1.287 292 G CA -0.268 44.986 45.100 0.257 0.000 0.846 292 G HN 0.601 nan 8.290 nan 0.000 0.508 293 G N -0.361 108.555 108.800 0.194 0.000 4.683 293 G HA2 0.428 4.389 3.960 0.001 0.000 0.273 293 G HA3 0.428 4.389 3.960 0.001 0.000 0.273 293 G C 0.185 175.169 174.900 0.140 0.000 1.065 293 G CA 0.543 45.738 45.100 0.157 0.000 0.837 293 G HN 1.081 nan 8.290 nan 0.000 0.526 294 N N -1.088 117.711 118.700 0.165 0.000 2.307 294 N HA 0.083 4.824 4.740 0.001 0.000 0.248 294 N C -0.499 175.023 175.510 0.021 0.000 1.322 294 N CA -0.610 52.512 53.050 0.120 0.000 0.861 294 N CB -0.574 38.016 38.487 0.171 0.000 1.303 294 N HN 0.343 nan 8.380 nan 0.000 0.498 295 H N 2.352 121.363 119.070 -0.099 0.000 2.800 295 H HA 0.298 4.855 4.556 0.001 0.000 0.291 295 H C -2.295 172.773 175.328 -0.433 0.000 1.076 295 H CA -1.364 54.419 56.048 -0.442 0.000 1.452 295 H CB 1.090 30.722 29.762 -0.217 0.000 1.461 295 H HN 0.074 nan 8.280 nan 0.000 0.488 296 P HA 0.046 nan 4.420 nan 0.000 0.282 296 P C -1.054 176.229 177.300 -0.030 0.000 1.262 296 P CA -0.195 62.755 63.100 -0.250 0.000 0.773 296 P CB 1.382 32.891 31.700 -0.320 0.000 0.879 297 V N 4.583 124.540 119.914 0.071 0.000 2.531 297 V HA 0.335 4.456 4.120 0.001 0.000 0.301 297 V C 0.341 176.540 176.094 0.176 0.000 1.034 297 V CA -0.719 61.669 62.300 0.145 0.000 0.865 297 V CB 1.894 33.837 31.823 0.200 0.000 0.995 297 V HN 0.448 nan 8.190 nan 0.000 0.424 298 K N 3.152 123.651 120.400 0.166 0.000 2.201 298 K HA 0.305 4.625 4.320 0.001 0.000 0.278 298 K C -0.420 176.298 176.600 0.196 0.000 1.027 298 K CA -0.554 55.822 56.287 0.149 0.000 0.909 298 K CB 1.061 33.613 32.500 0.086 0.000 1.062 298 K HN 0.706 nan 8.250 nan 0.000 0.465 299 D N 5.010 125.503 120.400 0.156 0.000 2.422 299 D HA -0.014 4.627 4.640 0.001 0.000 0.227 299 D C 1.168 177.418 176.300 -0.083 0.000 1.190 299 D CA -0.390 53.586 54.000 -0.039 0.000 0.905 299 D CB 0.964 41.786 40.800 0.036 0.000 1.034 299 D HN 0.421 nan 8.370 nan 0.000 0.507 300 V N 1.686 121.531 119.914 -0.114 0.000 2.720 300 V HA -0.153 3.967 4.120 0.001 0.000 0.256 300 V C 1.772 177.825 176.094 -0.069 0.000 1.082 300 V CA 1.298 63.562 62.300 -0.060 0.000 1.101 300 V CB -0.588 31.209 31.823 -0.042 0.000 0.693 300 V HN 0.343 nan 8.190 nan 0.000 0.479 301 E N 0.737 120.871 120.200 -0.111 0.000 2.046 301 E HA -0.087 4.263 4.350 0.001 0.000 0.190 301 E C 2.119 178.678 176.600 -0.068 0.000 0.982 301 E CA 1.430 57.774 56.400 -0.095 0.000 0.800 301 E CB -0.028 29.596 29.700 -0.127 0.000 0.756 301 E HN 0.641 nan 8.360 nan 0.000 0.449 302 K N -0.110 120.253 120.400 -0.063 0.000 2.361 302 K HA 0.094 4.414 4.320 0.001 0.000 0.194 302 K C 0.072 176.661 176.600 -0.018 0.000 1.032 302 K CA 0.246 56.511 56.287 -0.037 0.000 1.048 302 K CB 0.435 32.917 32.500 -0.030 0.000 0.842 302 K HN -0.024 nan 8.250 nan 0.000 0.526 303 N N 0.691 119.381 118.700 -0.017 0.000 2.746 303 N HA -0.150 4.591 4.740 0.001 0.000 0.250 303 N C -1.114 174.404 175.510 0.014 0.000 1.055 303 N CA 0.720 53.770 53.050 0.001 0.000 0.699 303 N CB -1.158 37.329 38.487 -0.001 0.000 0.919 303 N HN 0.117 nan 8.380 nan 0.000 0.548 304 V N -2.497 117.431 119.914 0.024 0.000 2.914 304 V HA 0.907 5.028 4.120 0.001 0.000 0.314 304 V C 0.172 176.301 176.094 0.058 0.000 1.084 304 V CA -0.848 61.474 62.300 0.036 0.000 0.963 304 V CB 2.374 34.217 31.823 0.033 0.000 1.025 304 V HN -0.012 nan 8.190 nan 0.000 0.432 305 V N 5.011 124.957 119.914 0.053 0.000 2.547 305 V HA 0.644 4.765 4.120 0.001 0.000 0.299 305 V C 0.127 176.258 176.094 0.062 0.000 1.040 305 V CA -0.438 61.898 62.300 0.060 0.000 0.913 305 V CB 1.559 33.405 31.823 0.038 0.000 0.992 305 V HN 1.031 nan 8.190 nan 0.000 0.449 306 M N 4.725 124.372 119.600 0.078 0.000 2.464 306 M HA 0.660 5.140 4.480 0.001 0.000 0.308 306 M C -1.319 175.021 176.300 0.067 0.000 1.127 306 M CA -0.780 54.564 55.300 0.072 0.000 0.913 306 M CB 2.293 34.937 32.600 0.073 0.000 1.689 306 M HN 0.194 nan 8.290 nan 0.000 0.445 307 I N 3.062 123.667 120.570 0.057 0.000 2.352 307 I HA 0.368 4.539 4.170 0.001 0.000 0.290 307 I C 0.484 176.657 176.117 0.093 0.000 1.036 307 I CA 0.146 61.476 61.300 0.050 0.000 1.336 307 I CB 0.743 38.766 38.000 0.039 0.000 1.407 307 I HN 0.900 nan 8.210 nan 0.000 0.497 308 T N 2.465 117.088 114.554 0.115 0.000 2.930 308 T HA 0.823 5.174 4.350 0.001 0.000 0.290 308 T C -0.303 174.499 174.700 0.170 0.000 1.052 308 T CA -0.945 61.253 62.100 0.164 0.000 1.017 308 T CB 2.201 71.198 68.868 0.215 0.000 1.137 308 T HN 0.636 nan 8.240 nan 0.000 0.511 309 A N 2.078 125.016 122.820 0.196 0.000 2.276 309 A HA 0.644 4.965 4.320 0.001 0.000 0.300 309 A C -0.060 177.654 177.584 0.216 0.000 1.235 309 A CA -0.641 51.510 52.037 0.190 0.000 0.867 309 A CB 0.303 19.415 19.000 0.187 0.000 1.137 309 A HN 0.684 nan 8.150 nan 0.000 0.527 310 Q N 1.251 121.161 119.800 0.183 0.000 2.377 310 Q HA 0.442 4.783 4.340 0.001 0.000 0.271 310 Q C -1.127 174.967 176.000 0.157 0.000 1.077 310 Q CA -0.557 55.360 55.803 0.189 0.000 0.820 310 Q CB 2.126 30.930 28.738 0.111 0.000 1.347 310 Q HN 0.772 nan 8.270 nan 0.000 0.444 311 N N 1.446 120.251 118.700 0.175 0.000 2.805 311 N HA 0.087 4.827 4.740 0.001 0.000 0.216 311 N C -2.077 173.434 175.510 0.002 0.000 1.447 311 N CA -0.191 52.870 53.050 0.017 0.000 0.785 311 N CB 0.126 38.559 38.487 -0.090 0.000 1.458 311 N HN 0.748 nan 8.380 nan 0.000 0.547 312 H N -2.658 116.201 119.070 -0.352 0.000 3.038 312 H HA 0.615 5.171 4.556 0.001 0.000 0.362 312 H C 0.388 175.541 175.328 -0.291 0.000 1.167 312 H CA -1.054 54.857 56.048 -0.229 0.000 1.197 312 H CB 1.324 30.977 29.762 -0.181 0.000 1.840 312 H HN 0.025 nan 8.280 nan 0.000 0.540 313 G N 1.358 110.087 108.800 -0.118 0.000 2.939 313 G HA2 0.194 4.155 3.960 0.001 0.000 0.216 313 G HA3 0.194 4.155 3.960 0.001 0.000 0.216 313 G C -0.599 174.042 174.900 -0.432 0.000 1.125 313 G CA -0.044 44.883 45.100 -0.288 0.000 0.766 313 G HN 0.363 nan 8.290 nan 0.000 0.541 314 F N 0.169 120.098 119.950 -0.034 0.000 2.556 314 F HA 0.781 5.308 4.527 0.001 0.000 0.327 314 F C 0.300 176.112 175.800 0.020 0.000 1.059 314 F CA -0.978 57.001 58.000 -0.035 0.000 0.953 314 F CB 2.401 41.370 39.000 -0.053 0.000 1.227 314 F HN 0.077 nan 8.300 nan 0.000 0.478 315 A N 0.579 123.491 122.820 0.153 0.000 2.556 315 A HA 0.750 5.071 4.320 0.001 0.000 0.294 315 A C -1.665 175.925 177.584 0.011 0.000 1.091 315 A CA -0.772 51.298 52.037 0.056 0.000 0.704 315 A CB 1.263 20.265 19.000 0.003 0.000 1.300 315 A HN 0.458 nan 8.150 nan 0.000 0.406 316 V N 2.159 122.061 119.914 -0.019 0.000 2.488 316 V HA 0.153 4.274 4.120 0.001 0.000 0.277 316 V C 0.082 176.156 176.094 -0.034 0.000 1.046 316 V CA -0.144 62.120 62.300 -0.061 0.000 0.986 316 V CB 1.073 32.817 31.823 -0.132 0.000 0.989 316 V HN 0.861 nan 8.190 nan 0.000 0.475 317 D N 3.876 124.253 120.400 -0.038 0.000 2.346 317 D HA -0.012 4.629 4.640 0.001 0.000 0.260 317 D C 1.173 177.460 176.300 -0.022 0.000 1.252 317 D CA 0.255 54.240 54.000 -0.025 0.000 0.895 317 D CB 0.922 41.707 40.800 -0.025 0.000 1.097 317 D HN 0.756 nan 8.370 nan 0.000 0.489 318 E N 3.191 123.386 120.200 -0.008 0.000 2.110 318 E HA -0.210 4.141 4.350 0.001 0.000 0.193 318 E C 1.174 177.772 176.600 -0.004 0.000 0.988 318 E CA 0.917 57.318 56.400 0.000 0.000 0.804 318 E CB 0.060 29.768 29.700 0.014 0.000 0.745 318 E HN 0.517 nan 8.360 nan 0.000 0.458 319 A N 0.458 123.275 122.820 -0.005 0.000 2.261 319 A HA -0.010 4.311 4.320 0.001 0.000 0.208 319 A C 1.569 179.146 177.584 -0.013 0.000 1.223 319 A CA 1.094 53.128 52.037 -0.006 0.000 0.833 319 A CB -0.420 18.578 19.000 -0.003 0.000 0.830 319 A HN 0.371 nan 8.150 nan 0.000 0.483 320 T N -4.151 110.391 114.554 -0.019 0.000 3.111 320 T HA 0.344 4.694 4.350 0.001 0.000 0.284 320 T C 0.016 174.697 174.700 -0.031 0.000 0.983 320 T CA -0.360 61.724 62.100 -0.027 0.000 0.900 320 T CB -0.386 68.461 68.868 -0.035 0.000 1.132 320 T HN -0.005 nan 8.240 nan 0.000 0.531 321 L N 4.662 125.870 121.223 -0.025 0.000 2.500 321 L HA 0.372 4.713 4.340 0.001 0.000 0.272 321 L C -1.898 174.961 176.870 -0.018 0.000 1.149 321 L CA -1.728 53.097 54.840 -0.024 0.000 0.897 321 L CB 0.120 42.172 42.059 -0.011 0.000 1.178 321 L HN 0.124 nan 8.230 nan 0.000 0.473 322 P HA 0.004 nan 4.420 nan 0.000 0.269 322 P C 0.111 177.408 177.300 -0.004 0.000 1.217 322 P CA -0.085 63.006 63.100 -0.016 0.000 0.783 322 P CB 0.561 32.248 31.700 -0.021 0.000 0.898 323 A N 2.082 124.902 122.820 -0.001 0.000 2.067 323 A HA -0.173 4.148 4.320 0.001 0.000 0.219 323 A C 1.627 179.220 177.584 0.015 0.000 1.158 323 A CA 1.462 53.502 52.037 0.006 0.000 0.661 323 A CB -1.453 17.550 19.000 0.004 0.000 0.801 323 A HN 0.811 nan 8.150 nan 0.000 0.452 324 N N -1.019 117.690 118.700 0.015 0.000 2.521 324 N HA 0.122 4.862 4.740 0.001 0.000 0.188 324 N C -0.060 175.477 175.510 0.046 0.000 1.146 324 N CA -0.039 53.028 53.050 0.029 0.000 0.893 324 N CB -0.035 38.466 38.487 0.024 0.000 0.975 324 N HN 0.366 nan 8.380 nan 0.000 0.451 325 L N 2.294 123.539 121.223 0.036 0.000 2.318 325 L HA 0.349 4.690 4.340 0.001 0.000 0.277 325 L C -0.231 176.674 176.870 0.058 0.000 1.008 325 L CA -0.970 53.899 54.840 0.049 0.000 0.846 325 L CB 1.193 43.262 42.059 0.016 0.000 1.220 325 L HN 0.291 nan 8.230 nan 0.000 0.423 326 R N 3.082 123.636 120.500 0.090 0.000 2.428 326 R HA 0.580 4.921 4.340 0.001 0.000 0.294 326 R C -1.064 175.295 176.300 0.097 0.000 1.000 326 R CA -0.682 55.463 56.100 0.074 0.000 0.960 326 R CB 1.500 31.831 30.300 0.052 0.000 1.076 326 R HN 0.230 nan 8.270 nan 0.000 0.475 327 V N 3.506 123.461 119.914 0.068 0.000 2.508 327 V HA 0.050 4.170 4.120 0.001 0.000 0.281 327 V C 1.278 177.408 176.094 0.061 0.000 1.041 327 V CA 0.358 62.705 62.300 0.078 0.000 1.016 327 V CB 1.012 32.866 31.823 0.052 0.000 0.984 327 V HN 1.125 nan 8.190 nan 0.000 0.478 328 T N 0.937 115.552 114.554 0.101 0.000 3.038 328 T HA 0.220 4.570 4.350 0.001 0.000 0.244 328 T C 0.430 174.951 174.700 -0.299 0.000 1.016 328 T CA 0.214 62.288 62.100 -0.043 0.000 1.098 328 T CB 0.128 69.061 68.868 0.109 0.000 0.954 328 T HN 0.664 nan 8.240 nan 0.000 0.469 329 H N -0.117 119.034 119.070 0.134 0.000 2.930 329 H HA 0.800 5.357 4.556 0.001 0.000 0.371 329 H C -1.143 174.223 175.328 0.063 0.000 1.169 329 H CA -0.819 55.306 56.048 0.129 0.000 1.157 329 H CB 2.013 31.921 29.762 0.243 0.000 1.789 329 H HN 0.076 nan 8.280 nan 0.000 0.547 330 K N 0.421 120.933 120.400 0.187 0.000 2.508 330 K HA 0.439 4.759 4.320 0.001 0.000 0.260 330 K C -0.785 175.888 176.600 0.121 0.000 0.949 330 K CA -0.925 55.432 56.287 0.116 0.000 0.834 330 K CB 2.706 35.261 32.500 0.092 0.000 1.365 330 K HN 0.510 nan 8.250 nan 0.000 0.437 331 S N 1.676 117.455 115.700 0.130 0.000 2.549 331 S HA 0.107 4.578 4.470 0.001 0.000 0.279 331 S C 0.647 175.348 174.600 0.167 0.000 1.321 331 S CA -0.428 57.891 58.200 0.199 0.000 1.054 331 S CB 0.364 63.800 63.200 0.393 0.000 0.899 331 S HN 0.503 nan 8.310 nan 0.000 0.497 332 L N 5.098 126.381 121.223 0.100 0.000 2.558 332 L HA 0.322 4.662 4.340 0.001 0.000 0.225 332 L C 1.239 178.190 176.870 0.136 0.000 1.128 332 L CA 0.883 55.764 54.840 0.068 0.000 0.868 332 L CB -0.940 41.119 42.059 -0.001 0.000 1.006 332 L HN 0.703 nan 8.230 nan 0.000 0.454 333 F N 0.469 120.412 119.950 -0.012 0.000 2.123 333 F HA -0.050 4.477 4.527 0.001 0.000 0.289 333 F C 2.010 177.823 175.800 0.022 0.000 1.099 333 F CA 1.342 59.279 58.000 -0.104 0.000 1.234 333 F CB -0.509 38.238 39.000 -0.422 0.000 1.034 333 F HN 0.324 nan 8.300 nan 0.000 0.479 334 D N -2.764 117.829 120.400 0.322 0.000 2.469 334 D HA 0.228 4.869 4.640 0.001 0.000 0.213 334 D C 1.584 177.988 176.300 0.173 0.000 1.135 334 D CA 0.794 54.931 54.000 0.227 0.000 0.834 334 D CB 0.067 41.008 40.800 0.234 0.000 1.009 334 D HN 0.324 nan 8.370 nan 0.000 0.507 335 G N 0.606 109.512 108.800 0.178 0.000 2.159 335 G HA2 -0.283 3.677 3.960 0.001 0.000 0.256 335 G HA3 -0.283 3.677 3.960 0.001 0.000 0.256 335 G C 0.543 175.509 174.900 0.110 0.000 0.977 335 G CA 0.603 45.777 45.100 0.124 0.000 0.652 335 G HN 0.834 nan 8.290 nan 0.000 0.531 336 T N -1.246 113.393 114.554 0.141 0.000 2.860 336 T HA 0.565 4.916 4.350 0.001 0.000 0.299 336 T C 0.649 175.387 174.700 0.063 0.000 1.045 336 T CA -0.374 61.781 62.100 0.092 0.000 1.071 336 T CB 1.860 70.771 68.868 0.072 0.000 0.985 336 T HN 0.911 nan 8.240 nan 0.000 0.537 337 L N 2.366 123.605 121.223 0.027 0.000 2.513 337 L HA 0.195 4.536 4.340 0.001 0.000 0.272 337 L C 1.151 177.981 176.870 -0.067 0.000 1.187 337 L CA 0.669 55.521 54.840 0.019 0.000 0.895 337 L CB 0.263 42.346 42.059 0.039 0.000 1.147 337 L HN 0.741 nan 8.230 nan 0.000 0.483 338 Q N 3.297 123.044 119.800 -0.089 0.000 2.288 338 Q HA 0.391 4.731 4.340 0.001 0.000 0.256 338 Q C 0.253 176.004 176.000 -0.414 0.000 0.835 338 Q CA 0.575 56.162 55.803 -0.359 0.000 0.958 338 Q CB 1.474 30.036 28.738 -0.292 0.000 1.125 338 Q HN 0.801 nan 8.270 nan 0.000 0.513 339 G N 1.225 110.064 108.800 0.064 0.000 2.718 339 G HA2 0.664 4.624 3.960 0.001 0.000 0.295 339 G HA3 0.664 4.624 3.960 0.001 0.000 0.295 339 G C -1.133 173.982 174.900 0.358 0.000 1.421 339 G CA -0.523 44.766 45.100 0.315 0.000 0.902 339 G HN 0.087 nan 8.290 nan 0.000 0.501 340 I N -1.554 119.245 120.570 0.381 0.000 2.918 340 I HA 0.685 4.855 4.170 0.001 0.000 0.301 340 I C -2.028 174.295 176.117 0.343 0.000 1.312 340 I CA -1.090 60.382 61.300 0.287 0.000 1.007 340 I CB 2.919 41.018 38.000 0.165 0.000 1.281 340 I HN 0.572 nan 8.210 nan 0.000 0.440 341 H N 3.643 122.837 119.070 0.206 0.000 2.759 341 H HA 0.480 5.036 4.556 0.001 0.000 0.354 341 H C -1.088 174.319 175.328 0.132 0.000 1.074 341 H CA -0.700 55.481 56.048 0.222 0.000 1.226 341 H CB 2.468 32.342 29.762 0.187 0.000 1.648 341 H HN 0.564 nan 8.280 nan 0.000 0.529 342 R N 2.169 122.854 120.500 0.309 0.000 2.370 342 R HA 0.021 4.361 4.340 0.001 0.000 0.309 342 R C 1.237 177.727 176.300 0.316 0.000 1.059 342 R CA 0.389 56.627 56.100 0.230 0.000 0.981 342 R CB 0.355 30.739 30.300 0.140 0.000 0.972 342 R HN 0.809 nan 8.270 nan 0.000 0.437 343 T N -1.828 112.827 114.554 0.168 0.000 2.995 343 T HA -0.114 4.237 4.350 0.001 0.000 0.269 343 T C 0.851 175.601 174.700 0.083 0.000 1.091 343 T CA 1.177 63.335 62.100 0.097 0.000 1.128 343 T CB 0.075 68.974 68.868 0.052 0.000 0.891 343 T HN 0.577 nan 8.240 nan 0.000 0.492 344 D N -0.329 120.128 120.400 0.094 0.000 2.433 344 D HA 0.175 4.815 4.640 0.001 0.000 0.211 344 D C 0.519 176.873 176.300 0.090 0.000 1.114 344 D CA -0.155 53.889 54.000 0.074 0.000 0.837 344 D CB 0.329 41.161 40.800 0.053 0.000 0.984 344 D HN 0.249 nan 8.370 nan 0.000 0.505 345 K N 0.629 121.105 120.400 0.128 0.000 2.512 345 K HA 0.328 4.649 4.320 0.001 0.000 0.263 345 K C -2.774 173.929 176.600 0.172 0.000 0.966 345 K CA -1.714 54.645 56.287 0.121 0.000 0.851 345 K CB 2.641 35.193 32.500 0.086 0.000 1.395 345 K HN -0.253 nan 8.250 nan 0.000 0.440 346 P HA 0.123 nan 4.420 nan 0.000 0.238 346 P C -1.074 176.292 177.300 0.109 0.000 1.714 346 P CA 0.001 63.184 63.100 0.139 0.000 0.908 346 P CB -0.254 31.486 31.700 0.067 0.000 1.893 347 A N 1.911 124.768 122.820 0.062 0.000 2.356 347 A HA 0.794 5.114 4.320 0.001 0.000 0.310 347 A C -0.808 176.752 177.584 -0.039 0.000 1.075 347 A CA -0.702 51.370 52.037 0.059 0.000 0.746 347 A CB 1.185 20.209 19.000 0.040 0.000 1.221 347 A HN 0.319 nan 8.150 nan 0.000 0.443 348 F N 0.697 120.521 119.950 -0.210 0.000 2.645 348 F HA 0.860 5.387 4.527 0.001 0.000 0.310 348 F C -0.384 175.511 175.800 0.158 0.000 1.102 348 F CA -0.406 57.512 58.000 -0.136 0.000 0.952 348 F CB 1.669 40.508 39.000 -0.269 0.000 1.326 348 F HN 0.813 nan 8.300 nan 0.000 0.456 349 S N 1.545 117.241 115.700 -0.006 0.000 2.550 349 S HA 0.766 5.237 4.470 0.001 0.000 0.270 349 S C -2.083 172.616 174.600 0.166 0.000 1.145 349 S CA -0.640 57.531 58.200 -0.050 0.000 0.852 349 S CB 2.156 65.330 63.200 -0.043 0.000 1.119 349 S HN 0.975 nan 8.310 nan 0.000 0.465 350 F N 1.727 121.513 119.950 -0.273 0.000 2.529 350 F HA 0.567 5.095 4.527 0.001 0.000 0.320 350 F C 1.049 176.406 175.800 -0.739 0.000 1.118 350 F CA -0.785 56.948 58.000 -0.445 0.000 0.915 350 F CB 2.508 41.323 39.000 -0.309 0.000 1.161 350 F HN 0.804 nan 8.300 nan 0.000 0.445 351 Q N 3.503 122.384 119.800 -1.531 0.000 2.172 351 Q HA 0.179 4.519 4.340 0.001 0.000 0.200 351 Q C 1.042 176.437 176.000 -1.008 0.000 0.964 351 Q CA 1.443 56.441 55.803 -1.342 0.000 0.855 351 Q CB -0.344 27.627 28.738 -1.278 0.000 0.918 351 Q HN 0.856 nan 8.270 nan 0.000 0.444 352 G N -1.070 107.018 108.800 -1.186 0.000 2.508 352 G HA2 0.099 4.059 3.960 0.001 0.000 0.278 352 G HA3 0.099 4.059 3.960 0.001 0.000 0.278 352 G C -0.796 174.010 174.900 -0.157 0.000 1.389 352 G CA -0.467 44.380 45.100 -0.420 0.000 1.050 352 G HN 0.422 nan 8.290 nan 0.000 0.522 353 H N 0.605 119.775 119.070 0.166 0.000 2.539 353 H HA 0.215 4.771 4.556 0.001 0.000 0.247 353 H C -1.557 173.870 175.328 0.165 0.000 1.363 353 H CA -1.275 54.856 56.048 0.138 0.000 1.371 353 H CB 1.833 31.654 29.762 0.099 0.000 1.438 353 H HN 0.198 nan 8.280 nan 0.000 0.523 354 P HA -0.200 nan 4.420 nan 0.000 0.217 354 P C 1.535 179.034 177.300 0.331 0.000 1.148 354 P CA 1.099 64.264 63.100 0.108 0.000 0.828 354 P CB 0.394 31.980 31.700 -0.189 0.000 0.783 355 E N -0.003 120.445 120.200 0.414 0.000 2.482 355 E HA -0.018 4.333 4.350 0.001 0.000 0.196 355 E C 1.129 177.848 176.600 0.197 0.000 1.047 355 E CA 0.870 57.481 56.400 0.351 0.000 0.869 355 E CB -0.834 29.065 29.700 0.332 0.000 0.836 355 E HN 0.088 nan 8.360 nan 0.000 0.520 356 A N 1.259 124.218 122.820 0.233 0.000 5.324 356 A HA -0.377 3.943 4.320 0.001 0.000 0.337 356 A C 0.927 178.584 177.584 0.121 0.000 1.730 356 A CA 2.779 54.931 52.037 0.191 0.000 0.711 356 A CB -1.953 17.177 19.000 0.218 0.000 1.434 356 A HN 1.122 nan 8.150 nan 0.000 0.400 357 S N -0.660 115.102 115.700 0.102 0.000 3.530 357 S HA -0.033 4.437 4.470 0.001 0.000 0.472 357 S C -1.871 172.740 174.600 0.019 0.000 0.818 357 S CA 0.977 59.205 58.200 0.046 0.000 1.367 357 S CB -0.921 62.300 63.200 0.033 0.000 0.912 357 S HN 1.178 nan 8.310 nan 0.000 0.672 358 P HA 0.830 nan 4.420 nan 0.000 0.285 358 P C 0.554 177.897 177.300 0.073 0.000 1.280 358 P CA 0.626 63.742 63.100 0.027 0.000 0.862 358 P CB 1.466 33.161 31.700 -0.008 0.000 1.153 359 G N 0.048 108.900 108.800 0.086 0.000 2.343 359 G HA2 0.083 4.043 3.960 0.001 0.000 0.465 359 G HA3 0.083 4.043 3.960 0.001 0.000 0.465 359 G C -3.258 171.729 174.900 0.145 0.000 1.282 359 G CA -0.937 44.226 45.100 0.105 0.000 0.996 359 G HN 0.463 nan 8.290 nan 0.000 0.521 360 P HA 0.285 nan 4.420 nan 0.000 0.269 360 P C 0.295 177.761 177.300 0.276 0.000 1.209 360 P CA 0.039 63.209 63.100 0.115 0.000 0.776 360 P CB 0.132 31.882 31.700 0.084 0.000 0.876 361 H N -0.221 118.893 119.070 0.074 0.000 2.539 361 H HA -0.026 4.531 4.556 0.001 0.000 0.267 361 H C 0.687 176.058 175.328 0.071 0.000 0.982 361 H CA -0.095 56.001 56.048 0.080 0.000 1.146 361 H CB 0.154 29.961 29.762 0.075 0.000 1.382 361 H HN 0.430 nan 8.280 nan 0.000 0.577 362 D N 1.548 122.051 120.400 0.173 0.000 2.203 362 D HA -0.175 4.466 4.640 0.001 0.000 0.199 362 D C 2.008 178.346 176.300 0.062 0.000 0.997 362 D CA 1.302 55.365 54.000 0.104 0.000 0.863 362 D CB -0.069 40.778 40.800 0.079 0.000 0.928 362 D HN 0.454 nan 8.370 nan 0.000 0.458 363 A N 0.029 122.878 122.820 0.048 0.000 2.238 363 A HA 0.430 4.750 4.320 0.001 0.000 0.210 363 A C 2.133 179.683 177.584 -0.057 0.000 1.179 363 A CA 0.845 52.826 52.037 -0.093 0.000 0.827 363 A CB -0.142 18.723 19.000 -0.226 0.000 0.856 363 A HN 0.156 nan 8.150 nan 0.000 0.488 364 A N 1.485 124.363 122.820 0.098 0.000 1.997 364 A HA -0.110 4.210 4.320 0.001 0.000 0.221 364 A C -0.018 177.712 177.584 0.243 0.000 1.172 364 A CA 1.975 54.157 52.037 0.241 0.000 0.645 364 A CB -1.535 17.570 19.000 0.176 0.000 0.813 364 A HN 0.441 nan 8.150 nan 0.000 0.454 365 P HA -0.123 nan 4.420 nan 0.000 0.223 365 P C 1.279 178.623 177.300 0.074 0.000 1.144 365 P CA 0.653 63.809 63.100 0.092 0.000 0.783 365 P CB -0.154 31.575 31.700 0.048 0.000 0.771 366 L N -2.378 118.834 121.223 -0.019 0.000 2.079 366 L HA -0.184 4.156 4.340 0.001 0.000 0.210 366 L C 2.235 179.048 176.870 -0.095 0.000 1.081 366 L CA 1.619 56.408 54.840 -0.085 0.000 0.752 366 L CB -0.927 40.950 42.059 -0.304 0.000 0.896 366 L HN -0.100 nan 8.230 nan 0.000 0.433 367 F N 0.128 120.080 119.950 0.004 0.000 2.126 367 F HA -0.277 4.251 4.527 0.001 0.000 0.299 367 F C 2.342 178.174 175.800 0.053 0.000 1.096 367 F CA 1.576 59.592 58.000 0.027 0.000 1.255 367 F CB -0.682 38.369 39.000 0.084 0.000 0.997 367 F HN 0.170 nan 8.300 nan 0.000 0.479 368 D N -1.229 119.319 120.400 0.246 0.000 2.158 368 D HA -0.258 4.383 4.640 0.001 0.000 0.197 368 D C 2.040 178.400 176.300 0.101 0.000 0.995 368 D CA 1.811 55.900 54.000 0.148 0.000 0.846 368 D CB -0.661 40.206 40.800 0.113 0.000 0.941 368 D HN 0.358 nan 8.370 nan 0.000 0.456 369 H N -0.212 118.836 119.070 -0.036 0.000 2.389 369 H HA -0.112 4.445 4.556 0.001 0.000 0.299 369 H C 1.737 176.983 175.328 -0.137 0.000 1.081 369 H CA 1.024 56.970 56.048 -0.169 0.000 1.345 369 H CB -0.605 28.936 29.762 -0.368 0.000 1.393 369 H HN 0.064 nan 8.280 nan 0.000 0.520 370 F N 0.538 120.271 119.950 -0.362 0.000 2.269 370 F HA -0.087 4.440 4.527 0.001 0.000 0.301 370 F C 1.800 177.475 175.800 -0.209 0.000 1.082 370 F CA 0.709 58.554 58.000 -0.259 0.000 1.360 370 F CB -0.275 38.598 39.000 -0.212 0.000 1.041 370 F HN 0.182 nan 8.300 nan 0.000 0.512 371 I N -0.000 120.430 120.570 -0.234 0.000 2.406 371 I HA -0.172 3.998 4.170 0.001 0.000 0.249 371 I C 2.288 178.186 176.117 -0.366 0.000 1.122 371 I CA 0.885 61.961 61.300 -0.374 0.000 1.431 371 I CB -1.315 36.598 38.000 -0.145 0.000 1.087 371 I HN 0.203 nan 8.210 nan 0.000 0.424 372 E N 1.105 121.175 120.200 -0.218 0.000 2.021 372 E HA -0.233 4.117 4.350 0.001 0.000 0.200 372 E C 2.410 178.892 176.600 -0.198 0.000 1.015 372 E CA 1.417 57.730 56.400 -0.145 0.000 0.824 372 E CB -0.132 29.546 29.700 -0.038 0.000 0.762 372 E HN 0.347 nan 8.360 nan 0.000 0.454 373 L N 0.612 121.670 121.223 -0.275 0.000 2.021 373 L HA -0.288 4.052 4.340 0.001 0.000 0.215 373 L C 2.550 179.293 176.870 -0.211 0.000 1.074 373 L CA 1.300 56.005 54.840 -0.226 0.000 0.760 373 L CB -0.601 41.300 42.059 -0.264 0.000 0.889 373 L HN 0.295 nan 8.230 nan 0.000 0.433 374 I N -0.504 119.829 120.570 -0.396 0.000 2.179 374 I HA -0.278 3.892 4.170 0.001 0.000 0.242 374 I C 2.512 178.450 176.117 -0.298 0.000 1.088 374 I CA 1.333 62.379 61.300 -0.424 0.000 1.357 374 I CB -0.319 37.201 38.000 -0.800 0.000 1.051 374 I HN 0.300 nan 8.210 nan 0.000 0.409 375 E N 0.520 120.503 120.200 -0.362 0.000 2.038 375 E HA -0.329 4.021 4.350 0.001 0.000 0.195 375 E C 2.168 178.725 176.600 -0.072 0.000 1.000 375 E CA 1.682 57.962 56.400 -0.200 0.000 0.803 375 E CB -0.226 29.391 29.700 -0.138 0.000 0.750 375 E HN 0.537 nan 8.360 nan 0.000 0.448 376 Q N 0.315 120.082 119.800 -0.055 0.000 2.170 376 Q HA -0.242 4.099 4.340 0.001 0.000 0.203 376 Q C 2.020 178.039 176.000 0.032 0.000 0.976 376 Q CA 1.440 57.238 55.803 -0.008 0.000 0.858 376 Q CB -0.354 28.385 28.738 0.002 0.000 0.907 376 Q HN 0.473 nan 8.270 nan 0.000 0.433 377 Y N 0.784 121.032 120.300 -0.088 0.000 2.293 377 Y HA -0.083 4.467 4.550 0.001 0.000 0.291 377 Y C 1.942 177.818 175.900 -0.039 0.000 1.137 377 Y CA 1.426 59.491 58.100 -0.059 0.000 1.202 377 Y CB 0.187 38.599 38.460 -0.080 0.000 0.990 377 Y HN 0.040 nan 8.280 nan 0.000 0.537 378 R N 0.078 120.518 120.500 -0.100 0.000 2.193 378 R HA -0.061 4.279 4.340 0.001 0.000 0.213 378 R C 2.179 178.404 176.300 -0.125 0.000 1.055 378 R CA 0.884 56.891 56.100 -0.155 0.000 0.995 378 R CB -0.066 30.233 30.300 -0.002 0.000 0.893 378 R HN 0.256 nan 8.270 nan 0.000 0.459 379 K N 0.207 120.559 120.400 -0.081 0.000 2.002 379 K HA -0.054 4.267 4.320 0.001 0.000 0.209 379 K C 0.577 177.127 176.600 -0.083 0.000 1.048 379 K CA 1.337 57.591 56.287 -0.055 0.000 0.930 379 K CB 0.038 32.522 32.500 -0.028 0.000 0.714 379 K HN 0.067 nan 8.250 nan 0.000 0.438 380 T N 0.000 114.488 114.554 -0.110 0.000 3.816 380 T HA 0.000 4.350 4.350 0.001 0.000 0.228 380 T CA 0.000 62.030 62.100 -0.116 0.000 1.349 380 T CB 0.000 68.824 68.868 -0.074 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658