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 3mj7_1_A DATA FIRST_RESID 11 DATA SEQUENCE PQLRVHVGES VLMGcVVQRT EEKHVDRVDW LFSKDKDDAS EYVLFYYSNL DATA SEQUENCE SVPTGRFQNR SHLVGDTFHN DGSLLLQDVQ KADEGIYTcE IRLKNESMVM DATA SEQUENCE KKPVELWVLP EEPRDLRVRV GDTTQMRcSI QSTEEKRVTK VNWMFSSGSH DATA SEQUENCE TEEETVLSYD SNMRSGKFQS LGRFRNRVDL TGDISRNDGS IKLQTVKESD DATA SEQUENCE QGIYTcSIYV GKLESRKTIV LHVVQDEFQ 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.358 177.300 0.097 0.000 1.155 11 P CA 0.000 63.146 63.100 0.077 0.000 0.800 11 P CB 0.000 31.741 31.700 0.069 0.000 0.726 12 Q N 1.737 121.610 119.800 0.121 0.000 2.306 12 Q HA 0.785 5.129 4.340 0.006 0.000 0.265 12 Q C -0.753 175.335 176.000 0.147 0.000 1.022 12 Q CA -0.582 55.329 55.803 0.179 0.000 0.853 12 Q CB 2.776 31.669 28.738 0.259 0.000 1.327 12 Q HN 0.448 nan 8.270 nan 0.000 0.449 13 L N 0.867 122.190 121.223 0.166 0.000 2.445 13 L HA 0.582 4.925 4.340 0.006 0.000 0.262 13 L C -0.447 176.529 176.870 0.178 0.000 0.974 13 L CA -0.644 54.269 54.840 0.122 0.000 0.822 13 L CB 2.630 44.717 42.059 0.046 0.000 1.339 13 L HN 0.327 nan 8.230 nan 0.000 0.409 14 R N 1.705 122.278 120.500 0.121 0.000 2.439 14 R HA 0.762 5.106 4.340 0.006 0.000 0.310 14 R C -1.223 175.082 176.300 0.008 0.000 0.955 14 R CA -0.606 55.550 56.100 0.093 0.000 0.853 14 R CB 2.291 32.613 30.300 0.036 0.000 1.171 14 R HN 0.479 nan 8.270 nan 0.000 0.449 15 V N -1.034 118.873 119.914 -0.012 0.000 2.962 15 V HA 0.513 4.636 4.120 0.006 0.000 0.313 15 V C -0.286 175.759 176.094 -0.081 0.000 1.099 15 V CA -1.094 61.190 62.300 -0.027 0.000 0.971 15 V CB 2.146 33.977 31.823 0.013 0.000 1.028 15 V HN 0.695 nan 8.190 nan 0.000 0.430 16 H N 0.861 119.952 119.070 0.036 0.000 2.511 16 H HA 0.474 5.033 4.556 0.006 0.000 0.346 16 H C -0.188 175.154 175.328 0.022 0.000 1.128 16 H CA -0.330 55.738 56.048 0.033 0.000 1.342 16 H CB 2.208 31.985 29.762 0.026 0.000 1.470 16 H HN 0.614 nan 8.280 nan 0.000 0.546 17 V N 2.117 122.119 119.914 0.146 0.000 2.617 17 V HA 0.025 4.148 4.120 0.006 0.000 0.304 17 V C 1.410 177.542 176.094 0.064 0.000 1.040 17 V CA 1.907 64.255 62.300 0.080 0.000 1.149 17 V CB 0.582 32.442 31.823 0.063 0.000 0.914 17 V HN 1.210 nan 8.190 nan 0.000 0.487 18 G N 3.572 112.391 108.800 0.030 0.000 2.313 18 G HA2 -0.169 3.795 3.960 0.006 0.000 0.215 18 G HA3 -0.169 3.795 3.960 0.006 0.000 0.215 18 G C 0.195 175.094 174.900 -0.003 0.000 1.023 18 G CA 0.166 45.271 45.100 0.008 0.000 0.626 18 G HN 0.626 nan 8.290 nan 0.000 0.503 19 E N 0.443 120.653 120.200 0.017 0.000 2.869 19 E HA 0.652 5.005 4.350 0.006 0.000 0.258 19 E C -0.093 176.496 176.600 -0.019 0.000 1.354 19 E CA -0.029 56.371 56.400 0.000 0.000 1.065 19 E CB 0.808 30.530 29.700 0.036 0.000 1.215 19 E HN 0.218 nan 8.360 nan 0.000 0.659 20 S N -0.185 115.495 115.700 -0.034 0.000 2.648 20 S HA 0.575 5.049 4.470 0.006 0.000 0.305 20 S C -1.219 173.348 174.600 -0.056 0.000 1.094 20 S CA -0.781 57.386 58.200 -0.054 0.000 0.983 20 S CB 2.022 65.177 63.200 -0.075 0.000 1.101 20 S HN 0.286 nan 8.310 nan 0.000 0.514 21 V N 2.496 122.359 119.914 -0.085 0.000 2.851 21 V HA 0.610 4.734 4.120 0.006 0.000 0.307 21 V C -1.819 174.193 176.094 -0.136 0.000 1.129 21 V CA -0.747 61.494 62.300 -0.099 0.000 0.932 21 V CB 1.865 33.617 31.823 -0.119 0.000 1.024 21 V HN 0.826 nan 8.190 nan 0.000 0.426 22 L N 7.085 128.243 121.223 -0.109 0.000 2.295 22 L HA 0.620 4.964 4.340 0.006 0.000 0.281 22 L C -0.394 176.412 176.870 -0.106 0.000 1.018 22 L CA -0.483 54.288 54.840 -0.115 0.000 0.841 22 L CB 1.224 43.245 42.059 -0.063 0.000 1.218 22 L HN 0.771 nan 8.230 nan 0.000 0.424 23 M N 4.921 124.409 119.600 -0.187 0.000 2.151 23 M HA 0.288 4.772 4.480 0.006 0.000 0.349 23 M C 0.840 177.184 176.300 0.074 0.000 1.284 23 M CA -0.231 55.007 55.300 -0.103 0.000 1.173 23 M CB 0.783 33.217 32.600 -0.275 0.000 1.469 23 M HN 0.659 nan 8.290 nan 0.000 0.439 24 G N 1.651 110.522 108.800 0.119 0.000 2.491 24 G HA2 0.208 4.171 3.960 0.006 0.000 0.238 24 G HA3 0.208 4.171 3.960 0.006 0.000 0.238 24 G C -0.774 174.275 174.900 0.248 0.000 1.277 24 G CA -0.198 44.992 45.100 0.151 0.000 0.851 24 G HN 0.842 nan 8.290 nan 0.000 0.573 25 c N 2.452 121.174 118.600 0.202 0.000 3.384 25 c HA 0.441 5.015 4.570 0.006 0.000 0.294 25 c C -0.635 173.489 174.090 0.056 0.000 1.062 25 c CA -0.612 55.796 56.329 0.131 0.000 1.325 25 c CB -0.589 42.016 42.510 0.157 0.000 1.793 25 c HN 0.534 nan 8.230 nan 0.000 0.563 26 V N 5.358 125.286 119.914 0.023 0.000 2.325 26 V HA 0.296 4.420 4.120 0.006 0.000 0.280 26 V C 0.196 176.269 176.094 -0.035 0.000 1.016 26 V CA -0.433 61.856 62.300 -0.018 0.000 0.818 26 V CB 1.503 33.313 31.823 -0.023 0.000 1.019 26 V HN 0.510 nan 8.190 nan 0.000 0.434 27 V N 5.041 124.929 119.914 -0.043 0.000 2.390 27 V HA 0.089 4.213 4.120 0.006 0.000 0.260 27 V C 0.747 176.809 176.094 -0.052 0.000 1.043 27 V CA 0.206 62.484 62.300 -0.038 0.000 1.047 27 V CB 0.662 32.469 31.823 -0.026 0.000 1.066 27 V HN 0.874 nan 8.190 nan 0.000 0.481 28 Q N 6.180 125.957 119.800 -0.039 0.000 2.423 28 Q HA 0.223 4.567 4.340 0.006 0.000 0.235 28 Q C 0.031 176.023 176.000 -0.014 0.000 1.100 28 Q CA -0.315 55.466 55.803 -0.036 0.000 0.908 28 Q CB 0.321 29.050 28.738 -0.015 0.000 1.312 28 Q HN 0.618 nan 8.270 nan 0.000 0.497 29 R N 0.751 121.244 120.500 -0.013 0.000 2.601 29 R HA 0.310 4.653 4.340 0.006 0.000 0.220 29 R C 1.018 177.333 176.300 0.024 0.000 1.329 29 R CA -0.163 55.941 56.100 0.007 0.000 1.043 29 R CB -0.138 30.168 30.300 0.009 0.000 1.807 29 R HN 0.524 nan 8.270 nan 0.000 0.537 30 T N -1.829 112.742 114.554 0.029 0.000 3.251 30 T HA 0.241 4.594 4.350 0.006 0.000 0.259 30 T C 0.070 174.800 174.700 0.050 0.000 0.998 30 T CA -0.395 61.728 62.100 0.039 0.000 0.905 30 T CB -0.383 68.502 68.868 0.027 0.000 1.067 30 T HN 0.593 nan 8.240 nan 0.000 0.569 31 E N -1.027 119.212 120.200 0.065 0.000 2.417 31 E HA 0.277 4.631 4.350 0.006 0.000 0.280 31 E C -1.714 174.958 176.600 0.120 0.000 1.112 31 E CA -1.149 55.299 56.400 0.079 0.000 0.863 31 E CB 0.326 30.050 29.700 0.041 0.000 1.346 31 E HN -0.103 nan 8.360 nan 0.000 0.443 32 E N 1.245 121.526 120.200 0.135 0.000 2.299 32 E HA 0.220 4.574 4.350 0.006 0.000 0.272 32 E C -0.855 175.796 176.600 0.085 0.000 1.043 32 E CA 0.306 56.817 56.400 0.186 0.000 0.895 32 E CB 0.831 30.623 29.700 0.153 0.000 1.011 32 E HN 0.257 nan 8.360 nan 0.000 0.432 33 K N 2.572 123.047 120.400 0.125 0.000 2.482 33 K HA 0.264 4.588 4.320 0.006 0.000 0.251 33 K C -0.878 175.854 176.600 0.220 0.000 0.936 33 K CA -0.864 55.460 56.287 0.062 0.000 0.791 33 K CB 1.459 33.987 32.500 0.046 0.000 1.213 33 K HN 0.374 nan 8.250 nan 0.000 0.428 34 H N 1.201 120.377 119.070 0.177 0.000 2.767 34 H HA 0.072 4.631 4.556 0.005 0.000 0.316 34 H C 0.079 175.510 175.328 0.172 0.000 1.059 34 H CA -0.420 55.770 56.048 0.238 0.000 1.461 34 H CB 0.442 30.372 29.762 0.280 0.000 1.475 34 H HN 0.163 nan 8.280 nan 0.000 0.531 35 V N 3.884 123.969 119.914 0.286 0.000 2.529 35 V HA -0.087 4.037 4.120 0.006 0.000 0.292 35 V C 1.635 177.900 176.094 0.285 0.000 1.028 35 V CA 0.368 62.804 62.300 0.227 0.000 1.074 35 V CB 0.869 32.799 31.823 0.179 0.000 0.958 35 V HN 0.859 nan 8.190 nan 0.000 0.481 36 D N 4.350 124.879 120.400 0.215 0.000 2.301 36 D HA 0.080 4.724 4.640 0.006 0.000 0.206 36 D C 0.727 177.117 176.300 0.150 0.000 0.979 36 D CA 0.467 54.566 54.000 0.165 0.000 0.874 36 D CB 0.579 41.448 40.800 0.114 0.000 0.968 36 D HN 0.568 nan 8.370 nan 0.000 0.510 37 R N -0.722 119.905 120.500 0.213 0.000 2.634 37 R HA 0.421 4.765 4.340 0.006 0.000 0.263 37 R C -1.685 174.768 176.300 0.254 0.000 1.060 37 R CA -0.650 55.586 56.100 0.226 0.000 0.898 37 R CB 2.620 33.002 30.300 0.136 0.000 1.253 37 R HN -0.208 nan 8.270 nan 0.000 0.461 38 V N 1.667 121.777 119.914 0.326 0.000 2.733 38 V HA 0.380 4.504 4.120 0.006 0.000 0.306 38 V C -1.333 174.902 176.094 0.234 0.000 1.084 38 V CA -0.986 61.430 62.300 0.194 0.000 0.905 38 V CB 2.345 34.284 31.823 0.194 0.000 1.010 38 V HN 0.653 nan 8.190 nan 0.000 0.424 39 D N 2.721 123.172 120.400 0.084 0.000 2.308 39 D HA 0.448 5.092 4.640 0.006 0.000 0.242 39 D C -1.102 175.173 176.300 -0.042 0.000 1.059 39 D CA 0.029 54.132 54.000 0.173 0.000 0.830 39 D CB 1.649 42.542 40.800 0.156 0.000 1.161 39 D HN 0.506 nan 8.370 nan 0.000 0.494 40 W N 2.813 124.184 121.300 0.118 0.000 2.294 40 W HA 0.448 5.110 4.660 0.004 0.000 0.314 40 W C -0.535 175.922 176.519 -0.103 0.000 1.044 40 W CA -0.636 56.723 57.345 0.022 0.000 1.284 40 W CB 0.696 30.184 29.460 0.048 0.000 1.231 40 W HN 0.120 nan 8.180 nan 0.000 0.419 41 L N 3.901 125.122 121.223 -0.003 0.000 2.334 41 L HA 0.605 4.949 4.340 0.006 0.000 0.272 41 L C -0.594 176.226 176.870 -0.083 0.000 1.020 41 L CA -0.981 53.748 54.840 -0.184 0.000 0.812 41 L CB 0.865 42.715 42.059 -0.349 0.000 1.264 41 L HN 0.228 nan 8.230 nan 0.000 0.439 42 F N 0.848 120.607 119.950 -0.317 0.000 2.507 42 F HA 0.733 5.263 4.527 0.005 0.000 0.325 42 F C -0.380 175.242 175.800 -0.296 0.000 1.116 42 F CA -0.138 57.585 58.000 -0.462 0.000 0.930 42 F CB 1.900 40.561 39.000 -0.564 0.000 1.146 42 F HN 0.357 nan 8.300 nan 0.000 0.447 43 S N 5.327 120.244 115.700 -1.305 0.000 2.575 43 S HA 0.417 4.890 4.470 0.006 0.000 0.278 43 S C -1.124 172.825 174.600 -1.085 0.000 1.139 43 S CA -0.874 56.741 58.200 -0.975 0.000 0.954 43 S CB 1.176 64.089 63.200 -0.477 0.000 1.054 43 S HN 0.648 nan 8.310 nan 0.000 0.483 44 K N 2.106 122.052 120.400 -0.756 0.000 2.382 44 K HA 0.065 4.388 4.320 0.006 0.000 0.275 44 K C 0.083 176.520 176.600 -0.273 0.000 1.009 44 K CA -0.336 55.708 56.287 -0.405 0.000 0.970 44 K CB 0.377 32.791 32.500 -0.143 0.000 0.934 44 K HN 0.635 nan 8.250 nan 0.000 0.479 45 D N 2.836 123.113 120.400 -0.205 0.000 2.586 45 D HA -0.125 4.519 4.640 0.006 0.000 0.234 45 D C 0.290 176.539 176.300 -0.086 0.000 1.132 45 D CA 1.169 55.087 54.000 -0.136 0.000 0.860 45 D CB 0.439 41.188 40.800 -0.086 0.000 1.159 45 D HN 0.542 nan 8.370 nan 0.000 0.490 46 K N 1.661 122.014 120.400 -0.079 0.000 3.341 46 K HA -0.261 4.063 4.320 0.006 0.000 0.305 46 K C -0.904 175.662 176.600 -0.057 0.000 1.270 46 K CA 1.123 57.379 56.287 -0.051 0.000 0.897 46 K CB -0.815 31.672 32.500 -0.022 0.000 1.264 46 K HN 0.671 nan 8.250 nan 0.000 0.468 47 D N -0.576 119.773 120.400 -0.085 0.000 2.502 47 D HA 0.235 4.879 4.640 0.006 0.000 0.249 47 D C 0.360 176.600 176.300 -0.099 0.000 1.092 47 D CA -0.679 53.273 54.000 -0.079 0.000 0.839 47 D CB 1.404 42.159 40.800 -0.076 0.000 1.264 47 D HN -0.055 nan 8.370 nan 0.000 0.511 48 D N 2.124 122.480 120.400 -0.073 0.000 2.289 48 D HA 0.130 4.774 4.640 0.006 0.000 0.207 48 D C 0.662 176.916 176.300 -0.076 0.000 0.966 48 D CA 0.285 54.240 54.000 -0.075 0.000 0.868 48 D CB -0.084 40.684 40.800 -0.054 0.000 0.943 48 D HN 0.557 nan 8.370 nan 0.000 0.514 49 A N 0.653 123.436 122.820 -0.062 0.000 2.547 49 A HA 0.365 4.689 4.320 0.006 0.000 0.233 49 A C 0.623 178.158 177.584 -0.081 0.000 1.067 49 A CA 0.382 52.391 52.037 -0.047 0.000 0.763 49 A CB 0.176 19.164 19.000 -0.021 0.000 1.007 49 A HN 0.198 nan 8.150 nan 0.000 0.506 50 S N 0.520 116.187 115.700 -0.054 0.000 2.552 50 S HA 0.623 5.097 4.470 0.006 0.000 0.272 50 S C -1.236 173.365 174.600 0.002 0.000 1.150 50 S CA -0.344 57.809 58.200 -0.079 0.000 0.849 50 S CB 1.341 64.448 63.200 -0.154 0.000 1.113 50 S HN 1.205 nan 8.310 nan 0.000 0.458 51 E N 1.161 121.394 120.200 0.055 0.000 2.293 51 E HA 0.458 4.811 4.350 0.006 0.000 0.270 51 E C -1.666 174.979 176.600 0.076 0.000 0.879 51 E CA -0.975 55.509 56.400 0.140 0.000 0.756 51 E CB 1.024 30.881 29.700 0.263 0.000 1.208 51 E HN 0.617 nan 8.360 nan 0.000 0.428 52 Y N 1.760 122.120 120.300 0.100 0.000 2.620 52 Y HA -0.018 4.535 4.550 0.005 0.000 0.330 52 Y C 1.096 177.033 175.900 0.062 0.000 1.186 52 Y CA 0.310 58.473 58.100 0.105 0.000 1.467 52 Y CB 1.106 39.661 38.460 0.158 0.000 1.262 52 Y HN 0.422 nan 8.280 nan 0.000 0.550 53 V N 3.762 123.715 119.914 0.065 0.000 2.521 53 V HA 0.127 4.251 4.120 0.006 0.000 0.239 53 V C -0.159 175.969 176.094 0.058 0.000 1.053 53 V CA 0.325 62.475 62.300 -0.250 0.000 1.073 53 V CB 0.253 31.777 31.823 -0.499 0.000 0.746 53 V HN 0.615 nan 8.190 nan 0.000 0.476 54 L N 0.690 122.048 121.223 0.225 0.000 2.513 54 L HA 0.569 4.913 4.340 0.006 0.000 0.261 54 L C -1.920 175.221 176.870 0.451 0.000 0.945 54 L CA -0.780 54.199 54.840 0.232 0.000 0.848 54 L CB 2.205 44.325 42.059 0.102 0.000 1.334 54 L HN 0.295 nan 8.230 nan 0.000 0.407 55 F N 3.461 123.572 119.950 0.268 0.000 2.578 55 F HA 0.700 5.230 4.527 0.005 0.000 0.311 55 F C -1.897 174.086 175.800 0.306 0.000 1.094 55 F CA -0.970 57.197 58.000 0.279 0.000 0.923 55 F CB 1.340 40.450 39.000 0.182 0.000 1.230 55 F HN 0.476 nan 8.300 nan 0.000 0.450 56 Y N 5.043 125.559 120.300 0.359 0.000 2.406 56 Y HA 0.686 5.239 4.550 0.005 0.000 0.340 56 Y C -2.067 174.083 175.900 0.418 0.000 0.975 56 Y CA -1.395 56.867 58.100 0.271 0.000 1.056 56 Y CB 1.582 40.142 38.460 0.166 0.000 1.210 56 Y HN 0.823 nan 8.280 nan 0.000 0.448 57 Y N 2.426 122.385 120.300 -0.568 0.000 2.474 57 Y HA 0.436 4.990 4.550 0.006 0.000 0.326 57 Y C -0.420 175.215 175.900 -0.442 0.000 1.160 57 Y CA -1.665 56.160 58.100 -0.459 0.000 1.056 57 Y CB 0.914 39.325 38.460 -0.080 0.000 1.330 57 Y HN 1.000 nan 8.280 nan 0.000 0.447 58 S N 2.771 118.172 115.700 -0.498 0.000 3.405 58 S HA -0.320 4.154 4.470 0.006 0.000 0.373 58 S C 0.047 174.392 174.600 -0.424 0.000 0.939 58 S CA 0.958 58.913 58.200 -0.410 0.000 1.295 58 S CB -2.222 60.733 63.200 -0.410 0.000 0.919 58 S HN 1.444 nan 8.310 nan 0.000 0.535 59 N N -1.002 117.474 118.700 -0.373 0.000 2.708 59 N HA -0.182 4.562 4.740 0.006 0.000 0.251 59 N C -0.506 174.977 175.510 -0.044 0.000 1.123 59 N CA 1.642 54.664 53.050 -0.046 0.000 0.739 59 N CB -1.385 37.100 38.487 -0.003 0.000 1.113 59 N HN 0.868 nan 8.380 nan 0.000 0.561 60 L N 0.060 121.144 121.223 -0.232 0.000 2.343 60 L HA 0.390 4.734 4.340 0.006 0.000 0.278 60 L C 0.158 177.074 176.870 0.076 0.000 0.996 60 L CA -0.367 54.411 54.840 -0.103 0.000 0.831 60 L CB 2.073 43.971 42.059 -0.269 0.000 1.232 60 L HN -0.068 nan 8.230 nan 0.000 0.413 61 S N 2.624 118.403 115.700 0.132 0.000 2.429 61 S HA 0.589 5.062 4.470 0.006 0.000 0.302 61 S C -0.412 174.130 174.600 -0.096 0.000 1.115 61 S CA -0.434 57.831 58.200 0.108 0.000 1.095 61 S CB 0.954 64.216 63.200 0.103 0.000 0.987 61 S HN 0.318 nan 8.310 nan 0.000 0.474 62 V N 8.603 128.336 119.914 -0.302 0.000 2.266 62 V HA 0.371 4.494 4.120 0.006 0.000 0.266 62 V C -2.268 173.620 176.094 -0.343 0.000 1.036 62 V CA -1.764 60.261 62.300 -0.458 0.000 0.828 62 V CB 0.949 32.180 31.823 -0.987 0.000 1.081 62 V HN 0.692 nan 8.190 nan 0.000 0.449 63 P HA 0.258 nan 4.420 nan 0.000 0.271 63 P C -0.009 177.288 177.300 -0.004 0.000 1.216 63 P CA 0.482 63.541 63.100 -0.067 0.000 0.771 63 P CB 1.169 32.804 31.700 -0.108 0.000 0.864 64 T N -0.948 113.668 114.554 0.104 0.000 2.888 64 T HA 0.688 5.042 4.350 0.006 0.000 0.288 64 T C 0.569 175.409 174.700 0.234 0.000 1.063 64 T CA 0.130 62.327 62.100 0.161 0.000 1.010 64 T CB 1.436 70.449 68.868 0.241 0.000 1.214 64 T HN 0.668 nan 8.240 nan 0.000 0.533 65 G N 2.085 111.001 108.800 0.193 0.000 2.574 65 G HA2 -0.343 3.620 3.960 0.006 0.000 0.286 65 G HA3 -0.343 3.620 3.960 0.006 0.000 0.286 65 G C 0.710 175.680 174.900 0.117 0.000 1.212 65 G CA 0.786 45.999 45.100 0.190 0.000 0.979 65 G HN 1.366 nan 8.290 nan 0.000 0.557 66 R N 0.147 120.680 120.500 0.055 0.000 2.313 66 R HA 0.376 4.719 4.340 0.006 0.000 0.199 66 R C 1.578 177.689 176.300 -0.314 0.000 0.958 66 R CA 1.443 57.442 56.100 -0.169 0.000 1.047 66 R CB -0.170 29.955 30.300 -0.292 0.000 0.955 66 R HN 0.393 nan 8.270 nan 0.000 0.481 67 F N 0.877 120.813 119.950 -0.023 0.000 2.695 67 F HA 0.253 4.784 4.527 0.007 0.000 0.303 67 F C 2.293 178.063 175.800 -0.050 0.000 1.091 67 F CA -0.448 57.530 58.000 -0.037 0.000 1.300 67 F CB 0.029 39.019 39.000 -0.017 0.000 1.071 67 F HN 0.013 nan 8.300 nan 0.000 0.578 68 Q N 0.852 120.722 119.800 0.118 0.000 2.197 68 Q HA -0.246 4.097 4.340 0.006 0.000 0.211 68 Q C 1.324 177.309 176.000 -0.024 0.000 0.993 68 Q CA 1.850 57.677 55.803 0.039 0.000 0.883 68 Q CB -0.048 28.705 28.738 0.025 0.000 0.916 68 Q HN 0.290 nan 8.270 nan 0.000 0.418 69 N N -1.135 117.551 118.700 -0.023 0.000 2.236 69 N HA 0.089 4.833 4.740 0.006 0.000 0.196 69 N C 0.562 176.059 175.510 -0.022 0.000 1.114 69 N CA 0.271 53.300 53.050 -0.035 0.000 0.859 69 N CB 0.507 38.981 38.487 -0.021 0.000 0.982 69 N HN 0.219 nan 8.380 nan 0.000 0.493 70 R N -0.345 120.146 120.500 -0.015 0.000 2.394 70 R HA 0.180 4.524 4.340 0.006 0.000 0.220 70 R C 0.049 176.391 176.300 0.070 0.000 0.887 70 R CA 0.111 56.237 56.100 0.044 0.000 1.034 70 R CB 0.622 30.943 30.300 0.035 0.000 1.179 70 R HN 0.014 nan 8.270 nan 0.000 0.561 71 S N 0.940 116.610 115.700 -0.050 0.000 2.437 71 S HA 0.455 4.929 4.470 0.006 0.000 0.305 71 S C -0.550 173.879 174.600 -0.286 0.000 1.109 71 S CA -0.749 57.404 58.200 -0.077 0.000 1.099 71 S CB 1.411 64.583 63.200 -0.047 0.000 1.004 71 S HN 0.119 nan 8.310 nan 0.000 0.475 72 H N 1.259 120.270 119.070 -0.098 0.000 2.865 72 H HA 0.449 5.009 4.556 0.006 0.000 0.372 72 H C -1.363 173.896 175.328 -0.116 0.000 1.173 72 H CA -0.936 55.060 56.048 -0.087 0.000 1.147 72 H CB 1.839 31.556 29.762 -0.075 0.000 1.805 72 H HN 0.448 nan 8.280 nan 0.000 0.553 73 L N 3.193 124.431 121.223 0.025 0.000 2.287 73 L HA 0.115 4.458 4.340 0.006 0.000 0.280 73 L C 0.668 177.507 176.870 -0.052 0.000 1.055 73 L CA -0.265 54.553 54.840 -0.037 0.000 0.863 73 L CB 0.127 42.136 42.059 -0.084 0.000 1.245 73 L HN 0.558 nan 8.230 nan 0.000 0.432 74 V N 1.717 121.605 119.914 -0.042 0.000 3.621 74 V HA 0.498 4.621 4.120 0.006 0.000 0.285 74 V C 1.030 177.097 176.094 -0.045 0.000 1.346 74 V CA 0.259 62.532 62.300 -0.045 0.000 1.104 74 V CB -0.486 31.312 31.823 -0.042 0.000 0.913 74 V HN 0.642 nan 8.190 nan 0.000 0.432 75 G N 0.847 109.621 108.800 -0.043 0.000 2.442 75 G HA2 0.270 4.234 3.960 0.006 0.000 0.249 75 G HA3 0.270 4.234 3.960 0.006 0.000 0.249 75 G C -0.680 174.165 174.900 -0.093 0.000 1.263 75 G CA 0.009 45.089 45.100 -0.033 0.000 0.846 75 G HN 0.451 nan 8.290 nan 0.000 0.555 76 D N 0.831 121.198 120.400 -0.055 0.000 2.346 76 D HA 0.204 4.848 4.640 0.006 0.000 0.260 76 D C 1.636 177.843 176.300 -0.155 0.000 1.252 76 D CA -0.016 53.924 54.000 -0.100 0.000 0.895 76 D CB 0.570 41.388 40.800 0.030 0.000 1.097 76 D HN 0.187 nan 8.370 nan 0.000 0.489 77 T N 3.369 117.687 114.554 -0.393 0.000 3.155 77 T HA -0.068 4.285 4.350 0.006 0.000 0.264 77 T C 0.899 175.478 174.700 -0.201 0.000 1.160 77 T CA 0.598 62.480 62.100 -0.364 0.000 1.075 77 T CB -0.162 68.400 68.868 -0.510 0.000 0.921 77 T HN 0.389 nan 8.240 nan 0.000 0.533 78 F N -0.385 119.619 119.950 0.089 0.000 2.622 78 F HA 0.289 4.818 4.527 0.004 0.000 0.288 78 F C 1.428 177.415 175.800 0.312 0.000 1.120 78 F CA -0.511 57.627 58.000 0.231 0.000 1.423 78 F CB -0.292 38.778 39.000 0.117 0.000 1.127 78 F HN 0.159 nan 8.300 nan 0.000 0.588 79 H N 1.109 120.329 119.070 0.249 0.000 2.499 79 H HA 0.280 4.844 4.556 0.012 0.000 0.262 79 H C -0.184 175.211 175.328 0.112 0.000 1.363 79 H CA -0.940 55.208 56.048 0.166 0.000 1.072 79 H CB -1.296 28.543 29.762 0.128 0.000 1.602 79 H HN 0.000 nan 8.280 nan 0.000 0.526 80 N N 0.092 118.818 118.700 0.042 0.000 2.741 80 N HA -0.239 4.505 4.740 0.006 0.000 0.251 80 N C -1.083 174.400 175.510 -0.045 0.000 1.112 80 N CA 1.409 54.439 53.050 -0.035 0.000 0.750 80 N CB -1.175 37.225 38.487 -0.144 0.000 1.119 80 N HN 0.614 nan 8.380 nan 0.000 0.561 81 D N -0.737 119.656 120.400 -0.012 0.000 2.481 81 D HA 0.616 5.259 4.640 0.006 0.000 0.246 81 D C 0.727 177.033 176.300 0.010 0.000 1.109 81 D CA -0.265 53.733 54.000 -0.003 0.000 0.845 81 D CB 0.731 41.536 40.800 0.008 0.000 1.160 81 D HN 0.188 nan 8.370 nan 0.000 0.534 82 G N 1.941 110.776 108.800 0.060 0.000 3.774 82 G HA2 0.110 4.074 3.960 0.006 0.000 0.287 82 G HA3 0.110 4.074 3.960 0.006 0.000 0.287 82 G C 0.245 175.320 174.900 0.293 0.000 1.030 82 G CA -0.303 44.868 45.100 0.120 0.000 0.824 82 G HN 0.402 nan 8.290 nan 0.000 0.518 83 S N 0.045 115.869 115.700 0.208 0.000 2.558 83 S HA 0.176 4.649 4.470 0.006 0.000 0.287 83 S C -0.133 174.527 174.600 0.099 0.000 1.321 83 S CA 0.021 58.357 58.200 0.227 0.000 1.048 83 S CB 1.504 64.763 63.200 0.098 0.000 0.844 83 S HN 0.332 nan 8.310 nan 0.000 0.512 84 L N 3.015 124.158 121.223 -0.133 0.000 2.325 84 L HA 0.733 5.076 4.340 0.006 0.000 0.278 84 L C -0.954 175.710 176.870 -0.342 0.000 1.023 84 L CA -0.608 53.945 54.840 -0.479 0.000 0.811 84 L CB 1.466 42.678 42.059 -1.411 0.000 1.249 84 L HN 0.620 nan 8.230 nan 0.000 0.431 85 L N 4.907 125.993 121.223 -0.230 0.000 2.325 85 L HA 0.595 4.939 4.340 0.006 0.000 0.281 85 L C -1.486 175.309 176.870 -0.124 0.000 1.004 85 L CA -0.338 54.407 54.840 -0.157 0.000 0.823 85 L CB 1.517 43.521 42.059 -0.091 0.000 1.236 85 L HN 0.658 nan 8.230 nan 0.000 0.415 86 L N 4.745 125.874 121.223 -0.157 0.000 2.296 86 L HA 0.558 4.902 4.340 0.006 0.000 0.286 86 L C -0.617 176.222 176.870 -0.052 0.000 1.023 86 L CA 0.195 54.978 54.840 -0.095 0.000 0.812 86 L CB 1.528 43.486 42.059 -0.168 0.000 1.223 86 L HN 0.698 nan 8.230 nan 0.000 0.421 87 Q N 2.891 122.692 119.800 0.001 0.000 2.351 87 Q HA 0.362 4.705 4.340 0.006 0.000 0.273 87 Q C -0.924 175.066 176.000 -0.016 0.000 1.077 87 Q CA -0.868 54.926 55.803 -0.014 0.000 0.843 87 Q CB 1.677 30.415 28.738 0.001 0.000 1.367 87 Q HN 0.613 nan 8.270 nan 0.000 0.449 88 D N 0.617 120.999 120.400 -0.029 0.000 2.737 88 D HA -0.139 4.505 4.640 0.006 0.000 0.238 88 D C -0.767 175.515 176.300 -0.029 0.000 1.157 88 D CA 0.457 54.440 54.000 -0.029 0.000 0.694 88 D CB -1.087 39.695 40.800 -0.031 0.000 1.021 88 D HN 0.169 nan 8.370 nan 0.000 0.420 89 V N 0.873 120.775 119.914 -0.021 0.000 2.655 89 V HA -0.010 4.114 4.120 0.006 0.000 0.300 89 V C 1.067 177.154 176.094 -0.011 0.000 1.044 89 V CA 0.524 62.815 62.300 -0.016 0.000 1.095 89 V CB 1.161 32.980 31.823 -0.007 0.000 0.952 89 V HN 0.172 nan 8.190 nan 0.000 0.485 90 Q N 2.706 122.491 119.800 -0.024 0.000 2.418 90 Q HA 0.427 4.771 4.340 0.006 0.000 0.276 90 Q C 0.635 176.638 176.000 0.005 0.000 1.081 90 Q CA -0.993 54.797 55.803 -0.021 0.000 0.864 90 Q CB 1.226 29.927 28.738 -0.061 0.000 1.384 90 Q HN 0.462 nan 8.270 nan 0.000 0.467 91 K N 0.777 121.187 120.400 0.017 0.000 2.211 91 K HA 0.009 4.332 4.320 0.006 0.000 0.203 91 K C 1.400 178.029 176.600 0.049 0.000 1.050 91 K CA 1.526 57.841 56.287 0.047 0.000 0.945 91 K CB -0.360 32.169 32.500 0.049 0.000 0.732 91 K HN 0.657 nan 8.250 nan 0.000 0.451 92 A N 0.405 123.228 122.820 0.005 0.000 2.239 92 A HA -0.033 4.291 4.320 0.006 0.000 0.209 92 A C 0.670 178.223 177.584 -0.052 0.000 1.171 92 A CA 1.241 53.272 52.037 -0.010 0.000 0.768 92 A CB -0.253 18.709 19.000 -0.063 0.000 0.790 92 A HN 0.296 nan 8.150 nan 0.000 0.478 93 D N -0.253 120.128 120.400 -0.032 0.000 2.339 93 D HA 0.052 4.695 4.640 0.006 0.000 0.217 93 D C 0.366 176.808 176.300 0.236 0.000 1.050 93 D CA 0.101 54.088 54.000 -0.021 0.000 0.856 93 D CB -0.007 40.831 40.800 0.063 0.000 0.922 93 D HN 0.628 nan 8.370 nan 0.000 0.518 94 E N 0.601 120.934 120.200 0.222 0.000 2.292 94 E HA 0.374 4.728 4.350 0.006 0.000 0.265 94 E C 0.372 177.128 176.600 0.261 0.000 1.093 94 E CA -0.191 56.335 56.400 0.210 0.000 0.922 94 E CB 0.189 29.975 29.700 0.142 0.000 1.001 94 E HN 0.219 nan 8.360 nan 0.000 0.444 95 G N 3.548 112.458 108.800 0.183 0.000 2.360 95 G HA2 0.134 4.098 3.960 0.006 0.000 0.276 95 G HA3 0.134 4.098 3.960 0.006 0.000 0.276 95 G C -1.142 173.672 174.900 -0.142 0.000 1.256 95 G CA -0.918 44.108 45.100 -0.123 0.000 0.890 95 G HN 0.431 nan 8.290 nan 0.000 0.486 96 I N 0.598 120.964 120.570 -0.341 0.000 2.385 96 I HA 0.448 4.622 4.170 0.006 0.000 0.294 96 I C -0.985 174.994 176.117 -0.229 0.000 0.988 96 I CA -0.552 60.641 61.300 -0.179 0.000 1.265 96 I CB 1.346 39.229 38.000 -0.194 0.000 1.388 96 I HN 0.337 nan 8.210 nan 0.000 0.480 97 Y N 2.902 123.226 120.300 0.040 0.000 2.364 97 Y HA 0.383 4.937 4.550 0.006 0.000 0.340 97 Y C 0.142 176.134 175.900 0.154 0.000 0.975 97 Y CA -0.662 57.547 58.100 0.181 0.000 1.089 97 Y CB 2.138 40.772 38.460 0.290 0.000 1.192 97 Y HN 0.391 nan 8.280 nan 0.000 0.454 98 T N 2.224 116.886 114.554 0.179 0.000 2.815 98 T HA 0.205 4.559 4.350 0.006 0.000 0.289 98 T C -0.832 173.688 174.700 -0.299 0.000 1.000 98 T CA -0.546 61.527 62.100 -0.045 0.000 0.958 98 T CB 0.616 69.416 68.868 -0.113 0.000 0.944 98 T HN 0.751 nan 8.240 nan 0.000 0.442 99 c N 4.409 122.609 118.600 -0.666 0.000 2.482 99 c HA 0.350 4.924 4.570 0.006 0.000 0.378 99 c C 0.290 174.051 174.090 -0.548 0.000 1.284 99 c CA -0.313 55.326 56.329 -1.151 0.000 1.826 99 c CB -1.128 40.555 42.510 -1.378 0.000 2.473 99 c HN 0.853 nan 8.230 nan 0.000 0.562 100 E N 5.515 125.453 120.200 -0.438 0.000 2.155 100 E HA 0.538 4.891 4.350 0.006 0.000 0.264 100 E C -0.774 175.723 176.600 -0.171 0.000 0.886 100 E CA -0.133 56.127 56.400 -0.233 0.000 0.752 100 E CB 1.851 31.457 29.700 -0.156 0.000 1.133 100 E HN 0.736 nan 8.360 nan 0.000 0.414 101 I N 2.353 122.849 120.570 -0.124 0.000 2.647 101 I HA 0.472 4.645 4.170 0.006 0.000 0.295 101 I C -1.348 174.760 176.117 -0.015 0.000 1.078 101 I CA -0.859 60.406 61.300 -0.058 0.000 1.048 101 I CB 1.675 39.632 38.000 -0.073 0.000 1.239 101 I HN 0.426 nan 8.210 nan 0.000 0.421 102 R N 7.386 127.903 120.500 0.028 0.000 2.628 102 R HA 0.629 4.973 4.340 0.006 0.000 0.288 102 R C -1.903 174.436 176.300 0.066 0.000 0.980 102 R CA -0.652 55.470 56.100 0.036 0.000 0.891 102 R CB 1.736 32.056 30.300 0.034 0.000 1.188 102 R HN 0.646 nan 8.270 nan 0.000 0.450 103 L N 3.786 125.042 121.223 0.056 0.000 2.360 103 L HA 0.428 4.771 4.340 0.006 0.000 0.271 103 L C 0.246 177.159 176.870 0.073 0.000 1.057 103 L CA -0.942 53.943 54.840 0.075 0.000 0.803 103 L CB 1.424 43.517 42.059 0.055 0.000 1.207 103 L HN 0.683 nan 8.230 nan 0.000 0.445 104 K N 0.604 121.061 120.400 0.095 0.000 2.276 104 K HA 0.053 4.376 4.320 0.006 0.000 0.259 104 K C 0.141 176.769 176.600 0.047 0.000 1.001 104 K CA -0.128 56.209 56.287 0.082 0.000 0.927 104 K CB 0.191 32.761 32.500 0.116 0.000 0.969 104 K HN 0.637 nan 8.250 nan 0.000 0.490 105 N N 0.144 118.867 118.700 0.038 0.000 2.708 105 N HA -0.263 4.480 4.740 0.006 0.000 0.249 105 N C -1.548 173.974 175.510 0.019 0.000 1.097 105 N CA 1.409 54.473 53.050 0.023 0.000 0.710 105 N CB -0.541 37.953 38.487 0.012 0.000 1.032 105 N HN 0.749 nan 8.380 nan 0.000 0.551 106 E N -0.781 119.433 120.200 0.023 0.000 2.347 106 E HA 0.277 4.631 4.350 0.006 0.000 0.285 106 E C -0.048 176.562 176.600 0.017 0.000 0.925 106 E CA -0.293 56.118 56.400 0.018 0.000 0.779 106 E CB 0.919 30.630 29.700 0.019 0.000 1.233 106 E HN 0.130 nan 8.360 nan 0.000 0.414 107 S N 4.044 119.751 115.700 0.011 0.000 2.572 107 S HA 0.241 4.714 4.470 0.006 0.000 0.228 107 S C 0.316 174.917 174.600 0.003 0.000 0.963 107 S CA -0.395 57.809 58.200 0.008 0.000 0.939 107 S CB 0.003 63.206 63.200 0.005 0.000 0.804 107 S HN 0.446 nan 8.310 nan 0.000 0.480 108 M N 2.608 122.209 119.600 0.003 0.000 2.157 108 M HA 0.483 4.967 4.480 0.006 0.000 0.354 108 M C -1.219 175.077 176.300 -0.006 0.000 1.170 108 M CA -0.464 54.834 55.300 -0.004 0.000 1.060 108 M CB 1.678 34.276 32.600 -0.004 0.000 1.615 108 M HN 0.091 nan 8.290 nan 0.000 0.460 109 V N 5.748 125.654 119.914 -0.014 0.000 2.435 109 V HA 0.536 4.660 4.120 0.006 0.000 0.290 109 V C -0.157 175.915 176.094 -0.037 0.000 1.030 109 V CA -0.787 61.499 62.300 -0.023 0.000 0.881 109 V CB 1.604 33.411 31.823 -0.027 0.000 0.983 109 V HN 0.744 nan 8.190 nan 0.000 0.445 110 M N 4.006 123.577 119.600 -0.048 0.000 2.238 110 M HA 0.504 4.988 4.480 0.006 0.000 0.350 110 M C -0.502 175.743 176.300 -0.091 0.000 1.138 110 M CA -0.519 54.745 55.300 -0.060 0.000 1.040 110 M CB 1.507 34.075 32.600 -0.053 0.000 1.639 110 M HN 0.506 nan 8.290 nan 0.000 0.451 111 K N 3.031 123.379 120.400 -0.085 0.000 2.404 111 K HA 0.348 4.671 4.320 0.006 0.000 0.257 111 K C -0.980 175.562 176.600 -0.096 0.000 1.026 111 K CA -0.231 55.993 56.287 -0.105 0.000 0.951 111 K CB 1.039 33.488 32.500 -0.085 0.000 1.203 111 K HN 0.457 nan 8.250 nan 0.000 0.446 112 K N 4.462 124.785 120.400 -0.128 0.000 2.394 112 K HA 0.385 4.709 4.320 0.006 0.000 0.260 112 K C -2.629 173.925 176.600 -0.078 0.000 0.967 112 K CA -1.903 54.331 56.287 -0.089 0.000 0.855 112 K CB 1.853 34.303 32.500 -0.083 0.000 1.101 112 K HN 0.282 nan 8.250 nan 0.000 0.433 113 P HA 0.339 nan 4.420 nan 0.000 0.290 113 P C -1.212 176.132 177.300 0.074 0.000 1.283 113 P CA -0.813 62.298 63.100 0.018 0.000 0.869 113 P CB 1.877 33.573 31.700 -0.007 0.000 1.100 114 V N 0.969 120.966 119.914 0.138 0.000 2.733 114 V HA 0.345 4.469 4.120 0.006 0.000 0.306 114 V C -0.796 175.377 176.094 0.130 0.000 1.084 114 V CA -0.766 61.617 62.300 0.139 0.000 0.905 114 V CB 1.778 33.707 31.823 0.176 0.000 1.010 114 V HN 0.616 nan 8.190 nan 0.000 0.424 115 E N 4.406 124.638 120.200 0.053 0.000 2.216 115 E HA 0.559 4.913 4.350 0.006 0.000 0.279 115 E C -1.520 175.013 176.600 -0.111 0.000 0.997 115 E CA -0.723 55.640 56.400 -0.062 0.000 0.817 115 E CB 1.756 31.387 29.700 -0.115 0.000 1.096 115 E HN 0.620 nan 8.360 nan 0.000 0.393 116 L N 5.961 127.078 121.223 -0.176 0.000 2.343 116 L HA 0.476 4.820 4.340 0.006 0.000 0.278 116 L C -1.888 174.819 176.870 -0.272 0.000 0.996 116 L CA -0.261 54.513 54.840 -0.110 0.000 0.831 116 L CB 0.705 42.802 42.059 0.064 0.000 1.232 116 L HN 0.556 nan 8.230 nan 0.000 0.413 117 W N 4.751 126.098 121.300 0.079 0.000 2.469 117 W HA 0.691 5.354 4.660 0.006 0.000 0.320 117 W C -0.661 175.869 176.519 0.018 0.000 1.086 117 W CA -0.882 56.493 57.345 0.051 0.000 1.211 117 W CB 1.835 31.307 29.460 0.020 0.000 1.298 117 W HN 0.174 nan 8.180 nan 0.000 0.525 118 V N 5.296 125.377 119.914 0.278 0.000 2.409 118 V HA 0.372 4.496 4.120 0.006 0.000 0.291 118 V C 0.091 176.243 176.094 0.097 0.000 1.020 118 V CA -0.916 61.467 62.300 0.138 0.000 0.848 118 V CB 0.725 32.616 31.823 0.115 0.000 0.990 118 V HN 0.391 nan 8.190 nan 0.000 0.430 119 L N 6.196 127.414 121.223 -0.008 0.000 2.399 119 L HA 0.535 4.879 4.340 0.006 0.000 0.265 119 L C -2.231 174.667 176.870 0.047 0.000 1.089 119 L CA -1.959 52.852 54.840 -0.050 0.000 0.802 119 L CB 1.270 43.146 42.059 -0.304 0.000 1.180 119 L HN 0.376 nan 8.230 nan 0.000 0.454 120 P HA -0.010 nan 4.420 nan 0.000 0.269 120 P C -0.513 176.907 177.300 0.201 0.000 1.217 120 P CA -0.279 62.893 63.100 0.120 0.000 0.783 120 P CB 0.430 32.186 31.700 0.095 0.000 0.898 121 E N 1.420 121.698 120.200 0.130 0.000 2.442 121 E HA -0.070 4.284 4.350 0.006 0.000 0.262 121 E C -0.191 176.445 176.600 0.059 0.000 1.004 121 E CA 0.119 56.580 56.400 0.102 0.000 0.928 121 E CB 0.317 30.049 29.700 0.053 0.000 0.937 121 E HN 0.359 nan 8.360 nan 0.000 0.446 122 E N 4.498 124.673 120.200 -0.042 0.000 2.360 122 E HA 0.109 4.462 4.350 0.006 0.000 0.269 122 E C -1.921 174.655 176.600 -0.039 0.000 1.022 122 E CA -1.514 54.815 56.400 -0.118 0.000 0.887 122 E CB 0.529 30.082 29.700 -0.245 0.000 0.990 122 E HN 0.416 nan 8.360 nan 0.000 0.426 123 P HA 0.055 nan 4.420 nan 0.000 0.271 123 P C -0.004 177.302 177.300 0.009 0.000 1.218 123 P CA 0.003 63.106 63.100 0.005 0.000 0.780 123 P CB 1.012 32.721 31.700 0.014 0.000 0.901 124 R N 0.339 120.854 120.500 0.025 0.000 2.173 124 R HA 0.052 4.396 4.340 0.006 0.000 0.208 124 R C 0.164 176.488 176.300 0.040 0.000 1.035 124 R CA 0.479 56.597 56.100 0.030 0.000 1.004 124 R CB 0.248 30.567 30.300 0.032 0.000 0.917 124 R HN 0.589 nan 8.270 nan 0.000 0.462 125 D N 0.716 121.153 120.400 0.061 0.000 2.210 125 D HA 0.170 4.813 4.640 0.006 0.000 0.249 125 D C -0.956 175.398 176.300 0.089 0.000 1.078 125 D CA -0.122 53.940 54.000 0.104 0.000 0.875 125 D CB 1.970 42.882 40.800 0.187 0.000 1.175 125 D HN -0.087 nan 8.370 nan 0.000 0.440 126 L N 2.704 123.981 121.223 0.091 0.000 2.409 126 L HA 0.364 4.707 4.340 0.006 0.000 0.272 126 L C -1.210 175.727 176.870 0.111 0.000 0.980 126 L CA -0.572 54.304 54.840 0.060 0.000 0.826 126 L CB 1.492 43.550 42.059 -0.002 0.000 1.268 126 L HN 0.180 nan 8.230 nan 0.000 0.407 127 R N 5.115 125.668 120.500 0.089 0.000 2.393 127 R HA 0.772 5.116 4.340 0.006 0.000 0.315 127 R C -1.018 175.306 176.300 0.041 0.000 0.952 127 R CA -0.664 55.492 56.100 0.094 0.000 0.842 127 R CB 1.747 32.087 30.300 0.065 0.000 1.163 127 R HN 0.520 nan 8.270 nan 0.000 0.450 128 V N -0.170 119.768 119.914 0.039 0.000 3.040 128 V HA 0.641 4.765 4.120 0.006 0.000 0.312 128 V C -0.428 175.674 176.094 0.013 0.000 1.115 128 V CA -1.262 61.044 62.300 0.010 0.000 0.998 128 V CB 2.848 34.663 31.823 -0.015 0.000 1.042 128 V HN 0.549 nan 8.190 nan 0.000 0.433 129 R N 1.834 122.334 120.500 0.001 0.000 2.428 129 R HA 0.573 4.917 4.340 0.006 0.000 0.294 129 R C -0.589 175.712 176.300 0.002 0.000 1.000 129 R CA -0.645 55.455 56.100 -0.000 0.000 0.960 129 R CB 1.844 32.142 30.300 -0.004 0.000 1.076 129 R HN 0.776 nan 8.270 nan 0.000 0.475 130 V N 2.379 122.297 119.914 0.007 0.000 2.752 130 V HA -0.041 4.082 4.120 0.006 0.000 0.306 130 V C 1.627 177.728 176.094 0.011 0.000 1.099 130 V CA 2.056 64.363 62.300 0.011 0.000 1.240 130 V CB 0.510 32.344 31.823 0.018 0.000 0.887 130 V HN 1.145 nan 8.190 nan 0.000 0.499 131 G N 3.501 112.304 108.800 0.004 0.000 2.234 131 G HA2 -0.189 3.775 3.960 0.006 0.000 0.235 131 G HA3 -0.189 3.775 3.960 0.006 0.000 0.235 131 G C -0.056 174.839 174.900 -0.009 0.000 0.997 131 G CA 0.063 45.163 45.100 0.001 0.000 0.623 131 G HN 0.696 nan 8.290 nan 0.000 0.514 132 D N 1.305 121.697 120.400 -0.013 0.000 2.382 132 D HA 0.502 5.146 4.640 0.006 0.000 0.240 132 D C 0.521 176.797 176.300 -0.041 0.000 1.146 132 D CA 0.726 54.711 54.000 -0.025 0.000 0.897 132 D CB 0.885 41.669 40.800 -0.026 0.000 1.197 132 D HN 0.089 nan 8.370 nan 0.000 0.432 133 T N 0.806 115.332 114.554 -0.047 0.000 2.795 133 T HA 0.456 4.810 4.350 0.006 0.000 0.282 133 T C 0.017 174.669 174.700 -0.080 0.000 0.980 133 T CA -0.423 61.637 62.100 -0.067 0.000 1.012 133 T CB 1.030 69.861 68.868 -0.060 0.000 0.936 133 T HN 0.258 nan 8.240 nan 0.000 0.457 134 T N 3.096 117.581 114.554 -0.115 0.000 2.881 134 T HA 0.380 4.734 4.350 0.006 0.000 0.291 134 T C -0.688 173.909 174.700 -0.172 0.000 0.990 134 T CA -0.786 61.236 62.100 -0.129 0.000 0.976 134 T CB 1.344 70.128 68.868 -0.141 0.000 0.970 134 T HN 0.652 nan 8.240 nan 0.000 0.438 135 Q N 4.704 124.421 119.800 -0.138 0.000 2.327 135 Q HA 0.507 4.851 4.340 0.006 0.000 0.254 135 Q C -0.854 175.047 176.000 -0.164 0.000 0.952 135 Q CA -0.219 55.495 55.803 -0.148 0.000 0.884 135 Q CB 0.676 29.359 28.738 -0.092 0.000 1.224 135 Q HN 0.697 nan 8.270 nan 0.000 0.422 136 M N 4.118 123.592 119.600 -0.210 0.000 2.093 136 M HA 0.435 4.919 4.480 0.006 0.000 0.297 136 M C -0.862 175.455 176.300 0.028 0.000 0.938 136 M CA -0.806 54.398 55.300 -0.160 0.000 0.920 136 M CB 1.647 34.008 32.600 -0.398 0.000 1.517 136 M HN 0.455 nan 8.290 nan 0.000 0.427 137 R N 1.419 121.974 120.500 0.092 0.000 2.390 137 R HA 0.547 4.891 4.340 0.006 0.000 0.291 137 R C -0.722 175.710 176.300 0.219 0.000 1.070 137 R CA -0.185 55.986 56.100 0.119 0.000 1.014 137 R CB 1.259 31.580 30.300 0.036 0.000 1.007 137 R HN 0.830 nan 8.270 nan 0.000 0.466 138 c N 1.746 120.469 118.600 0.205 0.000 3.050 138 c HA 0.469 5.043 4.570 0.006 0.000 0.416 138 c C -0.955 173.183 174.090 0.079 0.000 0.994 138 c CA -0.247 56.156 56.329 0.123 0.000 1.222 138 c CB 0.643 43.217 42.510 0.108 0.000 1.612 138 c HN 1.019 nan 8.230 nan 0.000 0.550 139 S N 5.520 121.239 115.700 0.032 0.000 2.615 139 S HA 0.764 5.238 4.470 0.006 0.000 0.269 139 S C -1.515 173.087 174.600 0.003 0.000 1.161 139 S CA -0.748 57.467 58.200 0.025 0.000 0.817 139 S CB 1.089 64.315 63.200 0.044 0.000 1.131 139 S HN 0.737 nan 8.310 nan 0.000 0.467 140 I N 2.119 122.689 120.570 0.000 0.000 2.382 140 I HA 0.313 4.486 4.170 0.006 0.000 0.286 140 I C -0.330 175.787 176.117 0.000 0.000 1.002 140 I CA -0.685 60.608 61.300 -0.011 0.000 1.135 140 I CB 1.834 39.819 38.000 -0.025 0.000 1.288 140 I HN 0.596 nan 8.210 nan 0.000 0.448 141 Q N 4.053 123.854 119.800 0.002 0.000 2.332 141 Q HA 0.329 4.673 4.340 0.006 0.000 0.263 141 Q C -0.232 175.764 176.000 -0.008 0.000 0.979 141 Q CA 0.224 56.032 55.803 0.007 0.000 0.885 141 Q CB 1.809 30.555 28.738 0.014 0.000 1.218 141 Q HN 0.698 nan 8.270 nan 0.000 0.405 142 S N -0.050 115.652 115.700 0.004 0.000 2.565 142 S HA 0.410 4.884 4.470 0.006 0.000 0.269 142 S C 0.147 174.758 174.600 0.019 0.000 1.153 142 S CA -0.122 58.079 58.200 0.003 0.000 0.835 142 S CB 1.239 64.441 63.200 0.005 0.000 1.122 142 S HN 0.622 nan 8.310 nan 0.000 0.462 143 T N -0.297 114.272 114.554 0.025 0.000 3.069 143 T HA 0.410 4.764 4.350 0.006 0.000 0.252 143 T C -0.290 174.434 174.700 0.040 0.000 1.053 143 T CA -0.130 61.993 62.100 0.038 0.000 0.964 143 T CB -0.087 68.812 68.868 0.052 0.000 1.005 143 T HN 0.467 nan 8.240 nan 0.000 0.532 144 E N 1.408 121.629 120.200 0.036 0.000 2.234 144 E HA 0.434 4.787 4.350 0.006 0.000 0.266 144 E C -0.668 175.954 176.600 0.036 0.000 0.877 144 E CA -0.523 55.901 56.400 0.039 0.000 0.758 144 E CB 2.261 31.987 29.700 0.044 0.000 1.170 144 E HN 0.442 nan 8.360 nan 0.000 0.415 145 E N 1.416 121.640 120.200 0.040 0.000 2.369 145 E HA 0.099 4.453 4.350 0.006 0.000 0.255 145 E C -0.156 176.470 176.600 0.044 0.000 1.172 145 E CA -0.496 55.927 56.400 0.038 0.000 0.932 145 E CB 0.547 30.270 29.700 0.037 0.000 1.040 145 E HN 0.221 nan 8.360 nan 0.000 0.454 146 K N 1.022 121.449 120.400 0.044 0.000 3.035 146 K HA -0.227 4.096 4.320 0.006 0.000 0.262 146 K C 0.473 177.108 176.600 0.058 0.000 1.024 146 K CA 0.511 56.832 56.287 0.056 0.000 0.748 146 K CB -0.882 31.653 32.500 0.058 0.000 1.247 146 K HN 0.403 nan 8.250 nan 0.000 0.482 147 R N -0.261 120.269 120.500 0.050 0.000 2.206 147 R HA 0.117 4.461 4.340 0.006 0.000 0.198 147 R C 0.882 177.213 176.300 0.051 0.000 0.986 147 R CA 0.184 56.310 56.100 0.044 0.000 1.029 147 R CB 0.180 30.497 30.300 0.029 0.000 0.966 147 R HN 0.055 nan 8.270 nan 0.000 0.487 148 V N 1.532 121.484 119.914 0.064 0.000 2.572 148 V HA 0.001 4.125 4.120 0.006 0.000 0.291 148 V C 1.337 177.506 176.094 0.126 0.000 1.039 148 V CA 0.727 63.081 62.300 0.090 0.000 1.055 148 V CB 1.451 33.330 31.823 0.092 0.000 0.969 148 V HN 0.242 nan 8.190 nan 0.000 0.482 149 T N 3.560 118.187 114.554 0.121 0.000 3.042 149 T HA 0.145 4.499 4.350 0.006 0.000 0.245 149 T C 0.519 175.268 174.700 0.083 0.000 1.029 149 T CA 0.463 62.613 62.100 0.083 0.000 1.120 149 T CB 0.088 68.973 68.868 0.028 0.000 0.917 149 T HN 0.629 nan 8.240 nan 0.000 0.467 150 K N 0.945 121.429 120.400 0.140 0.000 2.543 150 K HA 0.548 4.872 4.320 0.006 0.000 0.255 150 K C -2.250 174.526 176.600 0.294 0.000 0.934 150 K CA -0.507 55.853 56.287 0.121 0.000 0.810 150 K CB 2.175 34.563 32.500 -0.186 0.000 1.315 150 K HN -0.122 nan 8.250 nan 0.000 0.433 151 V N 2.912 122.992 119.914 0.276 0.000 2.588 151 V HA 0.437 4.561 4.120 0.006 0.000 0.304 151 V C -1.128 175.081 176.094 0.193 0.000 1.042 151 V CA -0.896 61.533 62.300 0.216 0.000 0.877 151 V CB 1.713 33.658 31.823 0.203 0.000 0.996 151 V HN 0.845 nan 8.190 nan 0.000 0.425 152 N N 3.316 122.071 118.700 0.092 0.000 2.480 152 N HA 0.437 5.180 4.740 0.006 0.000 0.289 152 N C -1.716 173.781 175.510 -0.021 0.000 1.073 152 N CA -0.428 52.688 53.050 0.110 0.000 0.885 152 N CB 1.224 39.803 38.487 0.152 0.000 1.421 152 N HN 0.566 nan 8.380 nan 0.000 0.503 153 W N 4.540 125.910 121.300 0.118 0.000 2.391 153 W HA 0.538 5.201 4.660 0.006 0.000 0.311 153 W C -0.125 176.455 176.519 0.102 0.000 1.087 153 W CA -0.676 56.726 57.345 0.095 0.000 1.209 153 W CB 1.089 30.588 29.460 0.065 0.000 1.273 153 W HN 0.114 nan 8.180 nan 0.000 0.482 154 M N 3.807 123.589 119.600 0.304 0.000 2.598 154 M HA 0.488 4.972 4.480 0.006 0.000 0.317 154 M C -1.098 175.335 176.300 0.222 0.000 1.179 154 M CA -1.147 54.288 55.300 0.225 0.000 0.936 154 M CB 1.760 34.432 32.600 0.121 0.000 1.713 154 M HN 0.333 nan 8.290 nan 0.000 0.460 155 F N 1.085 121.023 119.950 -0.020 0.000 2.577 155 F HA 0.752 5.283 4.527 0.006 0.000 0.318 155 F C -0.834 174.899 175.800 -0.111 0.000 1.065 155 F CA -0.501 57.366 58.000 -0.222 0.000 0.929 155 F CB 1.672 40.544 39.000 -0.213 0.000 1.237 155 F HN 0.693 nan 8.300 nan 0.000 0.468 156 S N 1.654 116.547 115.700 -1.344 0.000 2.669 156 S HA 0.280 4.754 4.470 0.006 0.000 0.304 156 S C -1.184 172.874 174.600 -0.904 0.000 1.021 156 S CA -0.521 56.992 58.200 -1.146 0.000 0.854 156 S CB 0.174 63.106 63.200 -0.446 0.000 1.048 156 S HN 1.288 nan 8.310 nan 0.000 0.452 157 S N 1.416 116.714 115.700 -0.671 0.000 3.829 157 S HA 0.446 4.920 4.470 0.006 0.000 0.250 157 S C 0.769 175.255 174.600 -0.189 0.000 1.263 157 S CA -0.149 57.886 58.200 -0.275 0.000 0.955 157 S CB -0.813 62.315 63.200 -0.119 0.000 1.611 157 S HN 1.570 nan 8.310 nan 0.000 0.483 158 G N 1.758 110.451 108.800 -0.178 0.000 3.714 158 G HA2 0.462 4.425 3.960 0.006 0.000 0.276 158 G HA3 0.462 4.425 3.960 0.006 0.000 0.276 158 G C -0.481 174.395 174.900 -0.041 0.000 1.058 158 G CA -0.675 44.354 45.100 -0.119 0.000 1.700 158 G HN 0.569 nan 8.290 nan 0.000 0.605 159 S N 0.725 116.421 115.700 -0.006 0.000 2.707 159 S HA 0.383 4.856 4.470 0.006 0.000 0.303 159 S C 0.161 174.851 174.600 0.150 0.000 1.132 159 S CA -0.559 57.678 58.200 0.062 0.000 1.046 159 S CB 0.704 63.913 63.200 0.015 0.000 1.004 159 S HN 0.683 nan 8.310 nan 0.000 0.483 160 H N 0.633 119.683 119.070 -0.033 0.000 2.791 160 H HA -0.162 4.398 4.556 0.006 0.000 0.302 160 H C -0.081 175.227 175.328 -0.033 0.000 1.198 160 H CA 1.071 57.103 56.048 -0.028 0.000 1.145 160 H CB -1.568 28.182 29.762 -0.020 0.000 1.385 160 H HN 0.717 nan 8.280 nan 0.000 0.409 161 T N -2.020 112.558 114.554 0.039 0.000 2.933 161 T HA 0.495 4.849 4.350 0.006 0.000 0.305 161 T C 0.033 174.709 174.700 -0.039 0.000 1.092 161 T CA -1.167 60.929 62.100 -0.007 0.000 1.008 161 T CB 2.943 71.796 68.868 -0.025 0.000 1.102 161 T HN 0.191 nan 8.240 nan 0.000 0.469 162 E N 0.852 121.031 120.200 -0.035 0.000 2.585 162 E HA 0.391 4.744 4.350 0.006 0.000 0.256 162 E C 0.130 176.700 176.600 -0.050 0.000 1.383 162 E CA -0.472 55.909 56.400 -0.032 0.000 1.029 162 E CB 0.484 30.176 29.700 -0.013 0.000 1.044 162 E HN 0.664 nan 8.360 nan 0.000 0.595 163 E N -0.060 120.128 120.200 -0.021 0.000 2.359 163 E HA 0.364 4.717 4.350 0.006 0.000 0.266 163 E C -0.935 175.705 176.600 0.067 0.000 0.920 163 E CA -0.645 55.749 56.400 -0.011 0.000 0.788 163 E CB 1.912 31.609 29.700 -0.006 0.000 1.279 163 E HN 0.331 nan 8.360 nan 0.000 0.438 164 E N 0.295 120.581 120.200 0.144 0.000 2.312 164 E HA 0.333 4.686 4.350 0.006 0.000 0.267 164 E C -1.173 175.601 176.600 0.291 0.000 0.894 164 E CA -0.777 55.771 56.400 0.247 0.000 0.773 164 E CB 2.176 32.099 29.700 0.371 0.000 1.241 164 E HN 0.191 nan 8.360 nan 0.000 0.432 165 T N 1.678 116.418 114.554 0.309 0.000 2.729 165 T HA 0.090 4.444 4.350 0.006 0.000 0.296 165 T C 1.094 176.021 174.700 0.379 0.000 0.928 165 T CA -0.248 62.059 62.100 0.344 0.000 1.045 165 T CB 0.786 69.892 68.868 0.398 0.000 0.902 165 T HN 0.206 nan 8.240 nan 0.000 0.500 166 V N 4.344 124.411 119.914 0.256 0.000 2.231 166 V HA 0.204 4.328 4.120 0.006 0.000 0.240 166 V C 0.724 176.867 176.094 0.081 0.000 1.039 166 V CA 1.083 63.376 62.300 -0.011 0.000 0.998 166 V CB -0.217 31.468 31.823 -0.230 0.000 0.639 166 V HN 0.673 nan 8.190 nan 0.000 0.451 167 L N -0.380 120.972 121.223 0.215 0.000 2.465 167 L HA 0.674 5.018 4.340 0.006 0.000 0.257 167 L C -1.183 175.931 176.870 0.406 0.000 0.988 167 L CA -0.161 54.830 54.840 0.252 0.000 0.827 167 L CB 2.314 44.438 42.059 0.109 0.000 1.397 167 L HN 0.295 nan 8.230 nan 0.000 0.410 168 S N 2.014 117.964 115.700 0.416 0.000 2.533 168 S HA 0.633 5.107 4.470 0.006 0.000 0.271 168 S C -1.591 173.223 174.600 0.357 0.000 1.143 168 S CA -0.625 57.792 58.200 0.361 0.000 0.891 168 S CB 1.644 65.010 63.200 0.277 0.000 1.105 168 S HN 0.765 nan 8.310 nan 0.000 0.468 169 Y N 1.103 121.497 120.300 0.156 0.000 2.524 169 Y HA 0.681 5.234 4.550 0.005 0.000 0.347 169 Y C -1.919 174.018 175.900 0.061 0.000 1.005 169 Y CA -0.528 57.639 58.100 0.111 0.000 1.025 169 Y CB 2.283 40.810 38.460 0.112 0.000 1.275 169 Y HN 0.913 nan 8.280 nan 0.000 0.460 170 D N 2.519 122.410 120.400 -0.849 0.000 2.319 170 D HA 0.258 4.902 4.640 0.006 0.000 0.237 170 D C -0.258 175.630 176.300 -0.686 0.000 1.353 170 D CA -0.081 53.575 54.000 -0.574 0.000 0.992 170 D CB 1.412 42.040 40.800 -0.288 0.000 1.368 170 D HN 0.512 nan 8.370 nan 0.000 0.564 171 S N 2.489 117.839 115.700 -0.583 0.000 2.372 171 S HA -0.277 4.197 4.470 0.006 0.000 0.227 171 S C 1.745 176.253 174.600 -0.154 0.000 1.044 171 S CA 1.755 59.811 58.200 -0.240 0.000 1.050 171 S CB -0.424 62.802 63.200 0.042 0.000 0.901 171 S HN 0.756 nan 8.310 nan 0.000 0.447 172 N N 0.606 119.225 118.700 -0.136 0.000 2.111 172 N HA -0.180 4.564 4.740 0.006 0.000 0.197 172 N C 0.517 175.964 175.510 -0.105 0.000 1.011 172 N CA 1.384 54.373 53.050 -0.102 0.000 0.880 172 N CB -0.243 38.179 38.487 -0.109 0.000 1.031 172 N HN 0.418 nan 8.380 nan 0.000 0.444 173 M N -0.423 119.087 119.600 -0.149 0.000 2.494 173 M HA 0.258 4.741 4.480 0.006 0.000 0.300 173 M C 1.360 177.598 176.300 -0.104 0.000 1.189 173 M CA -0.755 54.472 55.300 -0.120 0.000 0.982 173 M CB 1.381 33.903 32.600 -0.130 0.000 1.534 173 M HN 0.038 nan 8.290 nan 0.000 0.488 174 R N 0.069 120.532 120.500 -0.061 0.000 2.147 174 R HA 0.046 4.390 4.340 0.006 0.000 0.209 174 R C 0.657 176.948 176.300 -0.014 0.000 1.129 174 R CA 0.948 57.031 56.100 -0.028 0.000 0.914 174 R CB -0.633 29.660 30.300 -0.012 0.000 0.771 174 R HN 0.554 nan 8.270 nan 0.000 0.474 175 S N 1.257 116.959 115.700 0.004 0.000 4.085 175 S HA 0.072 4.546 4.470 0.006 0.000 0.189 175 S C 1.038 175.662 174.600 0.040 0.000 1.392 175 S CA -0.109 58.114 58.200 0.038 0.000 0.972 175 S CB 0.424 63.653 63.200 0.048 0.000 1.482 175 S HN 0.577 nan 8.310 nan 0.000 0.446 176 G N 1.783 110.576 108.800 -0.012 0.000 2.470 176 G HA2 -0.143 3.821 3.960 0.006 0.000 0.220 176 G HA3 -0.143 3.821 3.960 0.006 0.000 0.220 176 G C 0.518 175.469 174.900 0.085 0.000 1.121 176 G CA 0.250 45.281 45.100 -0.115 0.000 0.766 176 G HN 0.431 nan 8.290 nan 0.000 0.553 177 K N -0.083 120.454 120.400 0.228 0.000 2.379 177 K HA 0.319 4.643 4.320 0.006 0.000 0.284 177 K C -1.496 175.269 176.600 0.275 0.000 1.044 177 K CA -0.295 56.164 56.287 0.286 0.000 0.974 177 K CB 0.837 33.467 32.500 0.217 0.000 0.962 177 K HN 0.130 nan 8.250 nan 0.000 0.474 178 F N 3.334 123.356 119.950 0.119 0.000 2.612 178 F HA 0.177 4.707 4.527 0.006 0.000 0.332 178 F C -0.962 174.896 175.800 0.097 0.000 1.167 178 F CA -0.553 57.502 58.000 0.091 0.000 0.970 178 F CB 1.319 40.367 39.000 0.080 0.000 1.234 178 F HN 0.381 nan 8.300 nan 0.000 0.453 179 Q N 4.187 123.614 119.800 -0.621 0.000 2.271 179 Q HA 0.229 4.573 4.340 0.006 0.000 0.258 179 Q C 1.028 176.558 176.000 -0.783 0.000 0.936 179 Q CA -0.380 55.124 55.803 -0.498 0.000 0.909 179 Q CB 1.981 30.581 28.738 -0.231 0.000 1.253 179 Q HN 0.882 nan 8.270 nan 0.000 0.440 180 S N 2.766 118.234 115.700 -0.386 0.000 2.426 180 S HA -0.302 4.171 4.470 0.006 0.000 0.259 180 S C 1.258 175.761 174.600 -0.163 0.000 1.096 180 S CA 2.480 60.606 58.200 -0.123 0.000 1.219 180 S CB -0.180 63.208 63.200 0.313 0.000 1.124 180 S HN 0.736 nan 8.310 nan 0.000 0.436 181 L N -1.658 119.498 121.223 -0.111 0.000 5.081 181 L HA -0.191 4.152 4.340 0.006 0.000 0.423 181 L C 0.831 177.698 176.870 -0.006 0.000 1.019 181 L CA 1.224 56.028 54.840 -0.060 0.000 1.223 181 L CB -1.599 40.423 42.059 -0.062 0.000 1.940 181 L HN 0.493 nan 8.230 nan 0.000 0.675 182 G N -1.114 107.696 108.800 0.017 0.000 2.964 182 G HA2 0.083 4.046 3.960 0.006 0.000 0.191 182 G HA3 0.083 4.046 3.960 0.006 0.000 0.191 182 G C 0.931 175.742 174.900 -0.149 0.000 1.978 182 G CA 0.342 45.432 45.100 -0.017 0.000 0.861 182 G HN 0.258 nan 8.290 nan 0.000 0.584 183 R N -0.608 119.673 120.500 -0.365 0.000 2.310 183 R HA 0.185 4.528 4.340 0.006 0.000 0.202 183 R C 0.022 175.800 176.300 -0.869 0.000 0.933 183 R CA 0.085 55.786 56.100 -0.664 0.000 1.054 183 R CB -0.084 29.676 30.300 -0.900 0.000 0.985 183 R HN 0.315 nan 8.270 nan 0.000 0.489 184 F N 0.445 120.359 119.950 -0.059 0.000 2.739 184 F HA 0.400 4.931 4.527 0.006 0.000 0.345 184 F C -0.347 175.399 175.800 -0.091 0.000 1.373 184 F CA -0.797 57.152 58.000 -0.084 0.000 1.160 184 F CB 0.455 39.402 39.000 -0.088 0.000 1.137 184 F HN -0.358 nan 8.300 nan 0.000 0.524 185 R N 1.336 121.830 120.500 -0.010 0.000 2.457 185 R HA 0.058 4.402 4.340 0.006 0.000 0.335 185 R C 0.208 176.497 176.300 -0.019 0.000 1.003 185 R CA 0.046 56.130 56.100 -0.027 0.000 1.003 185 R CB -0.424 29.851 30.300 -0.042 0.000 0.950 185 R HN 0.397 nan 8.270 nan 0.000 0.428 186 N N 1.514 120.197 118.700 -0.029 0.000 2.708 186 N HA -0.252 4.491 4.740 0.006 0.000 0.249 186 N C -0.489 175.006 175.510 -0.025 0.000 1.097 186 N CA 1.664 54.694 53.050 -0.032 0.000 0.710 186 N CB -0.848 37.622 38.487 -0.029 0.000 1.032 186 N HN 0.727 nan 8.380 nan 0.000 0.551 187 R N -1.936 118.557 120.500 -0.011 0.000 2.688 187 R HA 0.584 4.928 4.340 0.006 0.000 0.396 187 R C -0.968 175.314 176.300 -0.031 0.000 1.081 187 R CA -0.533 55.557 56.100 -0.016 0.000 1.093 187 R CB 0.547 30.844 30.300 -0.004 0.000 1.338 187 R HN 0.052 nan 8.270 nan 0.000 0.613 188 V N 0.753 120.630 119.914 -0.062 0.000 2.823 188 V HA 0.476 4.600 4.120 0.006 0.000 0.296 188 V C -2.064 173.955 176.094 -0.124 0.000 1.250 188 V CA -0.387 61.836 62.300 -0.128 0.000 0.939 188 V CB 2.077 33.803 31.823 -0.162 0.000 1.062 188 V HN 0.496 nan 8.190 nan 0.000 0.433 189 D N 4.048 124.362 120.400 -0.142 0.000 2.648 189 D HA 0.344 4.987 4.640 0.006 0.000 0.244 189 D C -1.111 175.122 176.300 -0.111 0.000 1.244 189 D CA -0.477 53.462 54.000 -0.103 0.000 0.772 189 D CB 2.272 43.030 40.800 -0.070 0.000 1.379 189 D HN 0.604 nan 8.370 nan 0.000 0.428 190 L N 1.942 123.122 121.223 -0.071 0.000 2.418 190 L HA 0.143 4.486 4.340 0.006 0.000 0.274 190 L C 1.998 178.834 176.870 -0.057 0.000 1.135 190 L CA 0.057 54.863 54.840 -0.058 0.000 0.870 190 L CB 0.826 42.859 42.059 -0.044 0.000 1.154 190 L HN 0.535 nan 8.230 nan 0.000 0.462 191 T N -1.039 113.481 114.554 -0.057 0.000 3.023 191 T HA 0.098 4.452 4.350 0.006 0.000 0.266 191 T C 0.853 175.534 174.700 -0.032 0.000 1.093 191 T CA 0.419 62.490 62.100 -0.048 0.000 1.129 191 T CB 0.199 69.036 68.868 -0.052 0.000 0.899 191 T HN 0.668 nan 8.240 nan 0.000 0.491 192 G N 1.216 110.000 108.800 -0.027 0.000 3.209 192 G HA2 0.608 4.572 3.960 0.006 0.000 0.236 192 G HA3 0.608 4.572 3.960 0.006 0.000 0.236 192 G C -1.857 173.020 174.900 -0.039 0.000 1.329 192 G CA -0.605 44.482 45.100 -0.022 0.000 1.015 192 G HN 0.430 nan 8.290 nan 0.000 0.571 193 D N -1.266 119.110 120.400 -0.040 0.000 2.575 193 D HA 0.362 5.006 4.640 0.006 0.000 0.236 193 D C 0.927 177.182 176.300 -0.076 0.000 1.075 193 D CA -0.839 53.120 54.000 -0.069 0.000 0.860 193 D CB 1.728 42.499 40.800 -0.049 0.000 1.475 193 D HN 0.144 nan 8.370 nan 0.000 0.474 194 I N 0.750 121.233 120.570 -0.145 0.000 2.761 194 I HA -0.173 4.001 4.170 0.006 0.000 0.261 194 I C 1.922 178.012 176.117 -0.044 0.000 1.198 194 I CA 0.767 61.990 61.300 -0.128 0.000 1.482 194 I CB -0.884 36.939 38.000 -0.295 0.000 1.100 194 I HN 0.490 nan 8.210 nan 0.000 0.445 195 S N 1.069 116.747 115.700 -0.036 0.000 2.442 195 S HA -0.128 4.346 4.470 0.006 0.000 0.236 195 S C 1.756 176.362 174.600 0.011 0.000 1.007 195 S CA 0.731 58.933 58.200 0.005 0.000 0.965 195 S CB -0.382 62.823 63.200 0.009 0.000 0.773 195 S HN 0.458 nan 8.310 nan 0.000 0.504 196 R N 1.282 121.782 120.500 0.001 0.000 2.552 196 R HA 0.297 4.640 4.340 0.006 0.000 0.314 196 R C -0.357 175.950 176.300 0.011 0.000 1.041 196 R CA -0.116 55.990 56.100 0.009 0.000 1.076 196 R CB -0.102 30.202 30.300 0.008 0.000 1.290 196 R HN 0.335 nan 8.270 nan 0.000 0.563 197 N N 1.350 120.057 118.700 0.011 0.000 2.725 197 N HA -0.211 4.532 4.740 0.006 0.000 0.249 197 N C -0.883 174.637 175.510 0.017 0.000 1.103 197 N CA 1.267 54.328 53.050 0.017 0.000 0.707 197 N CB -0.752 37.747 38.487 0.019 0.000 1.043 197 N HN 0.353 nan 8.380 nan 0.000 0.553 198 D N -0.505 119.902 120.400 0.011 0.000 2.375 198 D HA 0.550 5.194 4.640 0.006 0.000 0.247 198 D C 0.701 177.021 176.300 0.033 0.000 1.061 198 D CA -0.264 53.751 54.000 0.025 0.000 0.834 198 D CB 1.100 41.913 40.800 0.023 0.000 1.247 198 D HN 0.173 nan 8.370 nan 0.000 0.489 199 G N 1.640 110.490 108.800 0.083 0.000 3.993 199 G HA2 0.135 4.098 3.960 0.006 0.000 0.294 199 G HA3 0.135 4.098 3.960 0.006 0.000 0.294 199 G C 0.065 175.159 174.900 0.322 0.000 1.043 199 G CA -0.296 44.902 45.100 0.163 0.000 0.839 199 G HN 0.374 nan 8.290 nan 0.000 0.516 200 S N 0.576 116.398 115.700 0.203 0.000 2.562 200 S HA 0.503 4.976 4.470 0.006 0.000 0.281 200 S C 0.263 174.885 174.600 0.036 0.000 1.333 200 S CA -0.130 58.179 58.200 0.181 0.000 1.052 200 S CB 0.779 64.026 63.200 0.079 0.000 0.884 200 S HN 0.546 nan 8.310 nan 0.000 0.506 201 I N -0.040 120.427 120.570 -0.172 0.000 2.892 201 I HA 0.759 4.932 4.170 0.006 0.000 0.306 201 I C -0.796 175.108 176.117 -0.355 0.000 1.078 201 I CA -1.325 59.771 61.300 -0.339 0.000 1.032 201 I CB 2.123 39.744 38.000 -0.632 0.000 1.229 201 I HN 0.530 nan 8.210 nan 0.000 0.435 202 K N 3.424 123.653 120.400 -0.285 0.000 2.259 202 K HA 0.703 5.026 4.320 0.006 0.000 0.249 202 K C -1.725 174.715 176.600 -0.267 0.000 0.942 202 K CA -0.834 55.301 56.287 -0.253 0.000 0.816 202 K CB 2.476 34.879 32.500 -0.161 0.000 1.155 202 K HN 0.602 nan 8.250 nan 0.000 0.428 203 L N 3.256 124.319 121.223 -0.266 0.000 2.305 203 L HA 0.230 4.574 4.340 0.006 0.000 0.284 203 L C 0.837 177.628 176.870 -0.133 0.000 1.013 203 L CA 0.148 54.859 54.840 -0.216 0.000 0.819 203 L CB 1.510 43.398 42.059 -0.284 0.000 1.227 203 L HN 0.842 nan 8.230 nan 0.000 0.417 204 Q N 1.748 121.497 119.800 -0.086 0.000 2.033 204 Q HA 0.090 4.433 4.340 0.006 0.000 0.196 204 Q C -0.242 175.729 176.000 -0.047 0.000 0.970 204 Q CA 1.049 56.813 55.803 -0.064 0.000 0.828 204 Q CB 0.250 28.958 28.738 -0.050 0.000 0.895 204 Q HN 0.648 nan 8.270 nan 0.000 0.440 205 T N 1.691 116.225 114.554 -0.033 0.000 3.060 205 T HA 0.318 4.671 4.350 0.006 0.000 0.367 205 T C -0.573 174.115 174.700 -0.019 0.000 1.229 205 T CA -0.240 61.845 62.100 -0.024 0.000 1.104 205 T CB 1.325 70.182 68.868 -0.018 0.000 1.083 205 T HN -0.127 nan 8.240 nan 0.000 0.524 206 V N 5.370 125.270 119.914 -0.024 0.000 2.529 206 V HA 0.161 4.285 4.120 0.006 0.000 0.292 206 V C 0.542 176.636 176.094 -0.000 0.000 1.028 206 V CA 0.268 62.559 62.300 -0.016 0.000 1.074 206 V CB 0.110 31.917 31.823 -0.027 0.000 0.958 206 V HN 0.667 nan 8.190 nan 0.000 0.481 207 K N 3.773 124.177 120.400 0.007 0.000 2.238 207 K HA 0.466 4.790 4.320 0.006 0.000 0.239 207 K C 0.797 177.416 176.600 0.032 0.000 0.987 207 K CA -0.841 55.452 56.287 0.010 0.000 0.857 207 K CB 1.831 34.325 32.500 -0.009 0.000 1.154 207 K HN 0.486 nan 8.250 nan 0.000 0.439 208 E N 0.698 120.919 120.200 0.036 0.000 2.153 208 E HA -0.177 4.176 4.350 0.006 0.000 0.194 208 E C 1.649 178.295 176.600 0.077 0.000 0.988 208 E CA 1.719 58.153 56.400 0.056 0.000 0.811 208 E CB 0.013 29.740 29.700 0.046 0.000 0.746 208 E HN 0.638 nan 8.360 nan 0.000 0.466 209 S N 0.887 116.617 115.700 0.051 0.000 2.500 209 S HA -0.128 4.346 4.470 0.006 0.000 0.239 209 S C 1.005 175.664 174.600 0.100 0.000 0.989 209 S CA 0.996 59.231 58.200 0.059 0.000 0.951 209 S CB 0.010 63.209 63.200 -0.001 0.000 0.759 209 S HN 0.106 nan 8.310 nan 0.000 0.523 210 D N 1.025 121.479 120.400 0.091 0.000 2.339 210 D HA 0.074 4.718 4.640 0.006 0.000 0.217 210 D C 0.538 177.034 176.300 0.326 0.000 1.050 210 D CA 0.178 54.235 54.000 0.094 0.000 0.856 210 D CB -0.196 40.661 40.800 0.095 0.000 0.922 210 D HN 0.640 nan 8.370 nan 0.000 0.518 211 Q N 0.687 120.681 119.800 0.323 0.000 2.300 211 Q HA 0.401 4.745 4.340 0.006 0.000 0.262 211 Q C 0.177 176.417 176.000 0.400 0.000 1.109 211 Q CA -0.076 55.920 55.803 0.323 0.000 0.905 211 Q CB 0.220 29.081 28.738 0.206 0.000 1.280 211 Q HN 0.216 nan 8.270 nan 0.000 0.426 212 G N 3.288 112.367 108.800 0.464 0.000 2.512 212 G HA2 0.282 4.246 3.960 0.006 0.000 0.186 212 G HA3 0.282 4.246 3.960 0.006 0.000 0.186 212 G C -1.440 173.560 174.900 0.167 0.000 1.189 212 G CA -0.802 44.419 45.100 0.203 0.000 0.994 212 G HN 0.531 nan 8.290 nan 0.000 0.506 213 I N 1.272 121.794 120.570 -0.080 0.000 2.382 213 I HA 0.422 4.596 4.170 0.006 0.000 0.286 213 I C -1.205 174.914 176.117 0.003 0.000 1.002 213 I CA -0.606 60.708 61.300 0.023 0.000 1.135 213 I CB 1.493 39.463 38.000 -0.050 0.000 1.288 213 I HN 0.303 nan 8.210 nan 0.000 0.448 214 Y N 3.823 124.266 120.300 0.238 0.000 2.334 214 Y HA 0.515 5.069 4.550 0.006 0.000 0.328 214 Y C 0.401 176.454 175.900 0.255 0.000 1.130 214 Y CA -0.748 57.547 58.100 0.324 0.000 1.163 214 Y CB 1.799 40.452 38.460 0.322 0.000 1.207 214 Y HN 0.346 nan 8.280 nan 0.000 0.471 215 T N 2.357 117.112 114.554 0.336 0.000 2.985 215 T HA 0.230 4.584 4.350 0.006 0.000 0.315 215 T C -0.898 173.718 174.700 -0.141 0.000 1.001 215 T CA -0.573 61.574 62.100 0.078 0.000 1.016 215 T CB 0.381 69.263 68.868 0.023 0.000 0.993 215 T HN 0.807 nan 8.240 nan 0.000 0.454 216 c N 2.943 121.244 118.600 -0.499 0.000 2.459 216 c HA 0.801 5.375 4.570 0.006 0.000 0.374 216 c C 0.227 173.990 174.090 -0.544 0.000 1.241 216 c CA 0.072 55.786 56.329 -1.025 0.000 2.352 216 c CB 0.124 41.709 42.510 -1.543 0.000 2.490 216 c HN 0.845 nan 8.230 nan 0.000 0.583 217 S N 4.186 119.584 115.700 -0.503 0.000 2.680 217 S HA 0.446 4.919 4.470 0.006 0.000 0.262 217 S C -0.973 173.423 174.600 -0.340 0.000 1.138 217 S CA -0.215 57.756 58.200 -0.381 0.000 1.072 217 S CB 0.839 63.901 63.200 -0.229 0.000 1.097 217 S HN 0.740 nan 8.310 nan 0.000 0.468 218 I N 3.715 124.046 120.570 -0.399 0.000 2.441 218 I HA 0.663 4.837 4.170 0.006 0.000 0.295 218 I C -1.744 174.200 176.117 -0.289 0.000 0.994 218 I CA -0.697 60.483 61.300 -0.201 0.000 1.144 218 I CB 0.985 38.895 38.000 -0.150 0.000 1.314 218 I HN 0.535 nan 8.210 nan 0.000 0.445 219 Y N 5.061 125.328 120.300 -0.055 0.000 2.499 219 Y HA 0.579 5.132 4.550 0.006 0.000 0.347 219 Y C -0.581 175.294 175.900 -0.042 0.000 0.987 219 Y CA -0.993 57.073 58.100 -0.058 0.000 1.044 219 Y CB 2.028 40.458 38.460 -0.051 0.000 1.245 219 Y HN 0.105 nan 8.280 nan 0.000 0.461 220 V N 3.017 122.992 119.914 0.102 0.000 2.325 220 V HA 0.638 4.761 4.120 0.006 0.000 0.280 220 V C 0.616 176.734 176.094 0.041 0.000 1.016 220 V CA -0.195 62.136 62.300 0.051 0.000 0.818 220 V CB 0.359 32.179 31.823 -0.004 0.000 1.019 220 V HN 1.146 nan 8.190 nan 0.000 0.434 221 G N 5.518 114.344 108.800 0.044 0.000 2.611 221 G HA2 -0.273 3.691 3.960 0.006 0.000 0.301 221 G HA3 -0.273 3.691 3.960 0.006 0.000 0.301 221 G C 0.828 175.762 174.900 0.057 0.000 1.233 221 G CA 0.480 45.589 45.100 0.016 0.000 0.993 221 G HN 0.542 nan 8.290 nan 0.000 0.553 222 K N 0.287 120.705 120.400 0.029 0.000 2.432 222 K HA 0.212 4.536 4.320 0.006 0.000 0.196 222 K C 1.358 178.004 176.600 0.076 0.000 1.038 222 K CA 0.212 56.533 56.287 0.057 0.000 0.986 222 K CB -0.215 32.291 32.500 0.010 0.000 0.782 222 K HN 0.460 nan 8.250 nan 0.000 0.485 223 L N 2.129 123.348 121.223 -0.006 0.000 2.360 223 L HA 0.129 4.473 4.340 0.006 0.000 0.276 223 L C 0.489 177.274 176.870 -0.142 0.000 1.121 223 L CA -0.110 54.648 54.840 -0.138 0.000 0.845 223 L CB 0.461 42.347 42.059 -0.288 0.000 1.143 223 L HN 0.057 nan 8.230 nan 0.000 0.452 224 E N 2.159 122.224 120.200 -0.225 0.000 2.179 224 E HA 0.378 4.732 4.350 0.006 0.000 0.275 224 E C -1.168 175.234 176.600 -0.330 0.000 0.945 224 E CA -0.498 55.640 56.400 -0.436 0.000 0.792 224 E CB 1.411 30.863 29.700 -0.415 0.000 1.125 224 E HN 0.520 nan 8.360 nan 0.000 0.397 225 S N 3.765 119.241 115.700 -0.374 0.000 2.498 225 S HA 0.436 4.909 4.470 0.006 0.000 0.317 225 S C -0.529 173.897 174.600 -0.289 0.000 1.090 225 S CA -0.733 57.312 58.200 -0.259 0.000 1.089 225 S CB 1.123 64.204 63.200 -0.198 0.000 0.997 225 S HN 0.426 nan 8.310 nan 0.000 0.470 226 R N 2.006 122.373 120.500 -0.222 0.000 2.407 226 R HA 0.514 4.858 4.340 0.006 0.000 0.303 226 R C -0.390 175.813 176.300 -0.161 0.000 0.981 226 R CA -0.619 55.358 56.100 -0.205 0.000 0.905 226 R CB 1.407 31.614 30.300 -0.155 0.000 1.099 226 R HN 0.445 nan 8.270 nan 0.000 0.459 227 K N 1.098 121.389 120.400 -0.181 0.000 2.371 227 K HA 0.332 4.655 4.320 0.006 0.000 0.251 227 K C -1.254 175.297 176.600 -0.082 0.000 0.934 227 K CA -0.523 55.691 56.287 -0.122 0.000 0.798 227 K CB 2.107 34.529 32.500 -0.132 0.000 1.204 227 K HN 0.658 nan 8.250 nan 0.000 0.427 228 T N 1.658 116.203 114.554 -0.015 0.000 2.841 228 T HA 0.565 4.918 4.350 0.006 0.000 0.285 228 T C -0.462 174.288 174.700 0.083 0.000 0.991 228 T CA -0.756 61.371 62.100 0.045 0.000 0.966 228 T CB 0.450 69.333 68.868 0.025 0.000 0.962 228 T HN 0.430 nan 8.240 nan 0.000 0.438 229 I N 3.286 123.954 120.570 0.163 0.000 2.433 229 I HA 0.463 4.636 4.170 0.006 0.000 0.292 229 I C -0.505 175.711 176.117 0.164 0.000 1.001 229 I CA -1.436 59.951 61.300 0.145 0.000 1.119 229 I CB 2.405 40.500 38.000 0.159 0.000 1.289 229 I HN 0.421 nan 8.210 nan 0.000 0.438 230 V N 6.825 126.780 119.914 0.068 0.000 2.334 230 V HA 0.210 4.334 4.120 0.006 0.000 0.267 230 V C -0.161 175.869 176.094 -0.108 0.000 1.040 230 V CA -0.507 61.788 62.300 -0.008 0.000 0.866 230 V CB 1.310 33.075 31.823 -0.098 0.000 1.019 230 V HN 0.395 nan 8.190 nan 0.000 0.468 231 L N 6.727 127.957 121.223 0.011 0.000 2.261 231 L HA 0.466 4.810 4.340 0.006 0.000 0.289 231 L C 0.061 176.888 176.870 -0.072 0.000 1.059 231 L CA 0.322 55.154 54.840 -0.013 0.000 0.816 231 L CB 0.150 42.242 42.059 0.056 0.000 1.191 231 L HN 0.549 nan 8.230 nan 0.000 0.431 232 H N 4.269 123.393 119.070 0.089 0.000 2.487 232 H HA 0.533 5.093 4.556 0.006 0.000 0.333 232 H C -0.786 174.572 175.328 0.051 0.000 1.114 232 H CA -0.557 55.534 56.048 0.072 0.000 1.310 232 H CB 1.861 31.650 29.762 0.046 0.000 1.462 232 H HN 0.378 nan 8.280 nan 0.000 0.516 233 V N 3.667 123.688 119.914 0.178 0.000 2.638 233 V HA 0.248 4.372 4.120 0.006 0.000 0.306 233 V C -0.279 175.858 176.094 0.071 0.000 1.052 233 V CA -0.737 61.623 62.300 0.099 0.000 0.885 233 V CB 2.197 34.071 31.823 0.084 0.000 0.999 233 V HN 0.455 nan 8.190 nan 0.000 0.424 234 V N 4.372 124.308 119.914 0.037 0.000 2.656 234 V HA 0.541 4.665 4.120 0.006 0.000 0.307 234 V C -0.489 175.596 176.094 -0.015 0.000 1.051 234 V CA -0.607 61.696 62.300 0.006 0.000 0.893 234 V CB 1.868 33.683 31.823 -0.013 0.000 0.999 234 V HN 0.933 nan 8.190 nan 0.000 0.426 235 Q N 1.987 121.770 119.800 -0.029 0.000 2.331 235 Q HA 0.405 4.749 4.340 0.006 0.000 0.267 235 Q C -1.321 174.604 176.000 -0.125 0.000 1.006 235 Q CA -0.733 55.038 55.803 -0.053 0.000 0.818 235 Q CB 1.627 30.355 28.738 -0.017 0.000 1.276 235 Q HN 0.744 nan 8.270 nan 0.000 0.450 236 D N 3.859 124.120 120.400 -0.232 0.000 2.338 236 D HA 0.046 4.690 4.640 0.006 0.000 0.255 236 D C -0.481 175.473 176.300 -0.577 0.000 1.237 236 D CA 0.302 54.060 54.000 -0.402 0.000 0.883 236 D CB 0.703 41.200 40.800 -0.505 0.000 1.087 236 D HN 0.365 nan 8.370 nan 0.000 0.485 237 E N 1.604 121.610 120.200 -0.324 0.000 2.392 237 E HA 0.062 4.416 4.350 0.006 0.000 0.264 237 E C -0.246 176.176 176.600 -0.297 0.000 1.024 237 E CA 0.102 56.381 56.400 -0.202 0.000 0.903 237 E CB 0.644 30.301 29.700 -0.071 0.000 0.963 237 E HN 0.305 nan 8.360 nan 0.000 0.432 238 F N 3.094 123.044 119.950 0.001 0.000 2.303 238 F HA 0.161 4.691 4.527 0.006 0.000 0.368 238 F C 0.678 176.478 175.800 -0.000 0.000 1.105 238 F CA -0.273 57.727 58.000 0.000 0.000 1.153 238 F CB 0.491 39.491 39.000 -0.000 0.000 1.362 238 F HN 0.109 nan 8.300 nan 0.000 0.511 239 Q N 0.000 119.865 119.800 0.108 0.000 2.315 239 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 239 Q CA 0.000 55.847 55.803 0.073 0.000 1.022 239 Q CB 0.000 28.758 28.738 0.034 0.000 1.108 239 Q HN 0.000 nan 8.270 nan 0.000 0.481