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 1c30_1_F 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 DIPVFGISLG 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 38.002 38.000 0.003 0.000 1.214 3 K N 5.596 126.001 120.400 0.009 0.000 2.473 3 K HA 0.490 4.810 4.320 0.000 0.000 0.246 3 K C -0.627 175.982 176.600 0.014 0.000 1.011 3 K CA -0.488 55.805 56.287 0.010 0.000 0.984 3 K CB 1.684 34.189 32.500 0.009 0.000 1.250 3 K HN 0.529 nan 8.250 nan 0.000 0.454 4 S N 1.488 117.199 115.700 0.019 0.000 2.576 4 S HA 0.573 5.043 4.470 0.000 0.000 0.276 4 S C -0.245 174.373 174.600 0.030 0.000 1.339 4 S CA -0.594 57.624 58.200 0.030 0.000 1.039 4 S CB 1.230 64.452 63.200 0.036 0.000 0.902 4 S HN 0.666 nan 8.310 nan 0.000 0.516 5 A N 1.490 124.335 122.820 0.041 0.000 2.594 5 A HA 0.806 5.126 4.320 0.000 0.000 0.295 5 A C -1.643 175.966 177.584 0.042 0.000 1.071 5 A CA -0.696 51.359 52.037 0.030 0.000 0.685 5 A CB 1.363 20.370 19.000 0.012 0.000 1.285 5 A HN 0.786 nan 8.150 nan 0.000 0.405 6 L N 0.934 122.166 121.223 0.016 0.000 2.482 6 L HA 0.860 5.200 4.340 0.000 0.000 0.263 6 L C -2.126 174.725 176.870 -0.030 0.000 0.957 6 L CA -0.512 54.314 54.840 -0.023 0.000 0.836 6 L CB 1.963 44.017 42.059 -0.009 0.000 1.324 6 L HN 0.870 nan 8.230 nan 0.000 0.406 7 L N 5.290 126.500 121.223 -0.022 0.000 2.333 7 L HA 0.875 5.215 4.340 0.000 0.000 0.280 7 L C -1.423 175.495 176.870 0.081 0.000 1.004 7 L CA -0.306 54.548 54.840 0.025 0.000 0.820 7 L CB 1.891 43.956 42.059 0.009 0.000 1.247 7 L HN 0.476 nan 8.230 nan 0.000 0.416 8 V N 6.108 126.051 119.914 0.048 0.000 2.531 8 V HA 0.486 4.606 4.120 0.000 0.000 0.301 8 V C -0.046 176.087 176.094 0.064 0.000 1.034 8 V CA -0.620 61.710 62.300 0.049 0.000 0.865 8 V CB 1.687 33.513 31.823 0.006 0.000 0.995 8 V HN 0.667 nan 8.190 nan 0.000 0.424 9 L N 2.635 123.916 121.223 0.096 0.000 2.375 9 L HA 0.497 4.837 4.340 0.000 0.000 0.268 9 L C 1.574 178.478 176.870 0.057 0.000 1.058 9 L CA -0.526 54.362 54.840 0.081 0.000 0.803 9 L CB 1.085 43.216 42.059 0.121 0.000 1.212 9 L HN 0.651 nan 8.230 nan 0.000 0.451 10 E N 0.952 121.185 120.200 0.056 0.000 2.136 10 E HA -0.304 4.046 4.350 0.000 0.000 0.202 10 E C 1.228 177.853 176.600 0.042 0.000 1.019 10 E CA 1.974 58.406 56.400 0.054 0.000 0.819 10 E CB -0.121 29.617 29.700 0.062 0.000 0.739 10 E HN 0.828 nan 8.360 nan 0.000 0.458 11 D N -0.716 119.710 120.400 0.042 0.000 2.351 11 D HA -0.115 4.525 4.640 0.000 0.000 0.216 11 D C 1.403 177.714 176.300 0.017 0.000 0.968 11 D CA 1.376 55.394 54.000 0.030 0.000 0.899 11 D CB 0.025 40.845 40.800 0.033 0.000 0.907 11 D HN 0.339 nan 8.370 nan 0.000 0.514 12 G N -1.089 107.721 108.800 0.017 0.000 2.259 12 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 12 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 12 G C 0.457 175.341 174.900 -0.026 0.000 1.001 12 G CA 0.172 45.271 45.100 -0.001 0.000 0.627 12 G HN 0.479 nan 8.290 nan 0.000 0.501 13 T N 2.770 117.305 114.554 -0.033 0.000 2.831 13 T HA 0.397 4.747 4.350 0.000 0.000 0.291 13 T C 0.319 174.915 174.700 -0.174 0.000 0.981 13 T CA 0.708 62.732 62.100 -0.126 0.000 1.174 13 T CB 0.818 69.634 68.868 -0.085 0.000 0.929 13 T HN 0.513 nan 8.240 nan 0.000 0.532 14 Q N 1.902 121.499 119.800 -0.339 0.000 2.274 14 Q HA 0.543 4.883 4.340 0.000 0.000 0.260 14 Q C -1.055 174.539 176.000 -0.677 0.000 0.974 14 Q CA -0.547 55.037 55.803 -0.366 0.000 0.876 14 Q CB 1.624 30.186 28.738 -0.293 0.000 1.297 14 Q HN 0.601 nan 8.270 nan 0.000 0.446 15 F N 1.451 121.202 119.950 -0.331 0.000 2.496 15 F HA 0.288 4.815 4.527 0.000 0.000 0.341 15 F C -0.099 175.486 175.800 -0.357 0.000 1.134 15 F CA -0.855 56.996 58.000 -0.247 0.000 0.968 15 F CB 1.234 40.149 39.000 -0.141 0.000 1.205 15 F HN 0.411 nan 8.300 nan 0.000 0.436 16 H N 2.591 121.711 119.070 0.083 0.000 2.594 16 H HA 0.619 5.175 4.556 0.000 0.000 0.304 16 H C 0.262 175.615 175.328 0.042 0.000 1.068 16 H CA -0.214 55.859 56.048 0.043 0.000 1.308 16 H CB 1.453 31.217 29.762 0.003 0.000 1.409 16 H HN 0.885 nan 8.280 nan 0.000 0.460 17 G N 2.294 111.165 108.800 0.118 0.000 3.039 17 G HA2 0.353 4.313 3.960 0.000 0.000 0.202 17 G HA3 0.353 4.313 3.960 0.000 0.000 0.202 17 G C -0.874 174.054 174.900 0.046 0.000 1.151 17 G CA -0.821 44.321 45.100 0.070 0.000 0.836 17 G HN 0.515 nan 8.290 nan 0.000 0.598 18 R N -0.418 120.095 120.500 0.021 0.000 2.621 18 R HA 0.704 5.044 4.340 0.000 0.000 0.292 18 R C -0.451 175.851 176.300 0.004 0.000 0.969 18 R CA -0.383 55.724 56.100 0.013 0.000 0.887 18 R CB 1.796 32.101 30.300 0.008 0.000 1.180 18 R HN 0.730 nan 8.270 nan 0.000 0.450 19 A N 4.837 127.661 122.820 0.007 0.000 2.454 19 A HA 0.283 4.603 4.320 0.000 0.000 0.260 19 A C 0.857 178.442 177.584 0.001 0.000 1.106 19 A CA -0.474 51.564 52.037 0.003 0.000 0.780 19 A CB -0.314 18.690 19.000 0.006 0.000 1.044 19 A HN 0.902 nan 8.150 nan 0.000 0.498 20 I N 0.046 120.614 120.570 -0.002 0.000 4.338 20 I HA 0.473 4.643 4.170 0.000 0.000 0.329 20 I C 0.659 176.782 176.117 0.011 0.000 1.378 20 I CA 0.137 61.438 61.300 0.001 0.000 1.170 20 I CB 0.296 38.291 38.000 -0.009 0.000 1.206 20 I HN 0.542 nan 8.210 nan 0.000 0.432 21 G N 1.149 109.954 108.800 0.009 0.000 3.264 21 G HA2 0.764 4.725 3.960 0.000 0.000 0.168 21 G HA3 0.764 4.725 3.960 0.000 0.000 0.168 21 G C -0.550 174.356 174.900 0.010 0.000 1.145 21 G CA -0.182 44.927 45.100 0.015 0.000 0.855 21 G HN 0.291 nan 8.290 nan 0.000 0.629 22 A N -0.941 121.883 122.820 0.007 0.000 2.346 22 A HA 0.613 4.933 4.320 0.000 0.000 0.252 22 A C 0.433 178.018 177.584 0.002 0.000 1.089 22 A CA 0.220 52.259 52.037 0.003 0.000 0.797 22 A CB 0.012 19.012 19.000 -0.001 0.000 1.047 22 A HN 0.515 nan 8.150 nan 0.000 0.494 23 T N 0.068 114.623 114.554 0.001 0.000 2.882 23 T HA 0.639 4.989 4.350 0.000 0.000 0.287 23 T C 0.573 175.274 174.700 0.001 0.000 0.992 23 T CA 0.874 62.975 62.100 0.002 0.000 1.076 23 T CB 1.097 69.967 68.868 0.004 0.000 0.961 23 T HN 1.897 nan 8.240 nan 0.000 0.490 24 G N 1.597 110.398 108.800 0.002 0.000 2.278 24 G HA2 0.332 4.292 3.960 0.000 0.000 0.265 24 G HA3 0.332 4.292 3.960 0.000 0.000 0.265 24 G C -0.823 174.077 174.900 -0.000 0.000 1.329 24 G CA -0.148 44.953 45.100 0.002 0.000 1.017 24 G HN 1.132 nan 8.290 nan 0.000 0.472 25 S N -0.796 114.904 115.700 -0.002 0.000 2.548 25 S HA 0.977 5.447 4.470 0.000 0.000 0.286 25 S C -0.327 174.265 174.600 -0.013 0.000 1.098 25 S CA 0.701 58.897 58.200 -0.006 0.000 0.930 25 S CB 1.801 65.001 63.200 -0.000 0.000 1.070 25 S HN 2.484 nan 8.310 nan 0.000 0.480 26 A N 2.076 124.880 122.820 -0.028 0.000 2.449 26 A HA 0.825 5.145 4.320 0.000 0.000 0.302 26 A C -1.261 176.278 177.584 -0.076 0.000 1.048 26 A CA -0.720 51.291 52.037 -0.045 0.000 0.708 26 A CB 1.717 20.689 19.000 -0.047 0.000 1.274 26 A HN 1.260 nan 8.150 nan 0.000 0.410 27 V N 0.942 120.786 119.914 -0.117 0.000 2.733 27 V HA 0.928 5.048 4.120 0.000 0.000 0.306 27 V C 0.450 176.251 176.094 -0.489 0.000 1.084 27 V CA 0.334 62.503 62.300 -0.217 0.000 0.905 27 V CB 1.461 33.209 31.823 -0.125 0.000 1.010 27 V HN 1.933 nan 8.190 nan 0.000 0.424 28 G N 2.745 111.121 108.800 -0.707 0.000 2.325 28 G HA2 0.406 4.366 3.960 0.000 0.000 0.295 28 G HA3 0.406 4.366 3.960 0.000 0.000 0.295 28 G C -1.537 172.976 174.900 -0.644 0.000 1.274 28 G CA -0.650 43.770 45.100 -1.134 0.000 0.857 28 G HN 0.736 nan 8.290 nan 0.000 0.499 29 E N -0.358 119.649 120.200 -0.323 0.000 2.316 29 E HA 0.461 4.811 4.350 0.000 0.000 0.275 29 E C -0.165 176.397 176.600 -0.062 0.000 1.029 29 E CA -0.453 55.915 56.400 -0.052 0.000 0.871 29 E CB 1.137 30.904 29.700 0.112 0.000 1.022 29 E HN 0.308 nan 8.360 nan 0.000 0.418 30 V N 5.595 125.482 119.914 -0.045 0.000 2.465 30 V HA 0.319 4.439 4.120 0.000 0.000 0.279 30 V C 0.249 176.320 176.094 -0.038 0.000 1.045 30 V CA -0.386 61.879 62.300 -0.059 0.000 0.938 30 V CB 0.790 32.572 31.823 -0.068 0.000 0.986 30 V HN 0.555 nan 8.190 nan 0.000 0.467 31 V N 2.746 122.609 119.914 -0.084 0.000 3.130 31 V HA 0.833 4.953 4.120 0.000 0.000 0.310 31 V C -0.957 175.077 176.094 -0.100 0.000 1.158 31 V CA -1.061 61.151 62.300 -0.147 0.000 1.029 31 V CB 2.146 33.715 31.823 -0.423 0.000 1.057 31 V HN 0.773 nan 8.190 nan 0.000 0.436 32 F N 1.195 121.057 119.950 -0.146 0.000 2.508 32 F HA 0.797 5.324 4.527 0.000 0.000 0.325 32 F C -0.655 175.143 175.800 -0.004 0.000 1.090 32 F CA -0.790 57.154 58.000 -0.093 0.000 0.945 32 F CB 1.738 40.687 39.000 -0.085 0.000 1.156 32 F HN 0.704 nan 8.300 nan 0.000 0.463 33 N N 1.831 120.605 118.700 0.124 0.000 2.346 33 N HA 0.181 4.921 4.740 0.000 0.000 0.289 33 N C 0.033 175.679 175.510 0.227 0.000 1.027 33 N CA -0.160 52.975 53.050 0.142 0.000 0.864 33 N CB 2.200 40.733 38.487 0.076 0.000 1.370 33 N HN 0.921 nan 8.380 nan 0.000 0.481 34 T N -0.827 113.885 114.554 0.263 0.000 3.219 34 T HA 0.155 4.505 4.350 0.000 0.000 0.249 34 T C 0.224 175.036 174.700 0.186 0.000 1.099 34 T CA -0.228 62.021 62.100 0.248 0.000 0.988 34 T CB -0.363 68.670 68.868 0.276 0.000 0.999 34 T HN 0.248 nan 8.240 nan 0.000 0.550 35 S N 2.075 117.874 115.700 0.165 0.000 2.488 35 S HA 0.284 4.754 4.470 0.000 0.000 0.278 35 S C 1.125 175.798 174.600 0.122 0.000 1.259 35 S CA -0.414 57.862 58.200 0.127 0.000 1.061 35 S CB 0.473 63.741 63.200 0.113 0.000 0.910 35 S HN 0.450 nan 8.310 nan 0.000 0.491 36 M N 2.118 121.744 119.600 0.042 0.000 2.558 36 M HA 0.013 4.493 4.480 0.000 0.000 0.255 36 M C 0.844 177.116 176.300 -0.047 0.000 1.113 36 M CA 0.435 55.682 55.300 -0.088 0.000 1.097 36 M CB -0.290 32.105 32.600 -0.341 0.000 1.426 36 M HN 0.733 nan 8.290 nan 0.000 0.488 37 T N -3.941 110.632 114.554 0.030 0.000 2.864 37 T HA 0.666 5.016 4.350 0.000 0.000 0.299 37 T C 0.500 175.219 174.700 0.031 0.000 1.166 37 T CA -0.089 62.042 62.100 0.051 0.000 1.007 37 T CB 2.071 70.926 68.868 -0.021 0.000 1.219 37 T HN 0.277 nan 8.240 nan 0.000 0.506 38 G N 0.593 109.347 108.800 -0.077 0.000 2.134 38 G HA2 -0.296 3.664 3.960 0.000 0.000 0.209 38 G HA3 -0.296 3.664 3.960 0.000 0.000 0.209 38 G C 0.472 175.291 174.900 -0.134 0.000 0.993 38 G CA 0.727 45.741 45.100 -0.144 0.000 0.669 38 G HN 1.435 nan 8.290 nan 0.000 0.519 39 Y N -0.870 119.411 120.300 -0.032 0.000 2.151 39 Y HA -0.166 4.384 4.550 0.000 0.000 0.284 39 Y C 2.519 178.380 175.900 -0.064 0.000 1.166 39 Y CA 2.132 60.207 58.100 -0.042 0.000 1.163 39 Y CB -0.726 37.716 38.460 -0.031 0.000 0.974 39 Y HN 0.447 nan 8.280 nan 0.000 0.511 40 Q N 0.686 120.248 119.800 -0.396 0.000 2.084 40 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 40 Q C 1.882 177.809 176.000 -0.121 0.000 0.978 40 Q CA 2.129 57.779 55.803 -0.256 0.000 0.844 40 Q CB -0.069 28.404 28.738 -0.441 0.000 0.898 40 Q HN 0.667 nan 8.270 nan 0.000 0.426 41 E N 0.357 120.471 120.200 -0.145 0.000 2.110 41 E HA -0.167 4.183 4.350 0.000 0.000 0.193 41 E C 1.833 178.461 176.600 0.046 0.000 0.988 41 E CA 1.360 57.731 56.400 -0.048 0.000 0.804 41 E CB -0.074 29.586 29.700 -0.067 0.000 0.745 41 E HN 0.428 nan 8.360 nan 0.000 0.458 42 I N 0.299 120.896 120.570 0.044 0.000 2.163 42 I HA -0.270 3.901 4.170 0.000 0.000 0.240 42 I C 2.050 178.230 176.117 0.104 0.000 1.081 42 I CA 0.985 62.350 61.300 0.109 0.000 1.353 42 I CB -0.148 37.867 38.000 0.024 0.000 1.054 42 I HN 0.108 nan 8.210 nan 0.000 0.407 43 L N 0.176 121.429 121.223 0.050 0.000 2.127 43 L HA -0.202 4.138 4.340 0.000 0.000 0.211 43 L C 2.427 179.393 176.870 0.160 0.000 1.089 43 L CA 1.865 56.747 54.840 0.071 0.000 0.757 43 L CB -0.963 41.148 42.059 0.086 0.000 0.899 43 L HN 0.432 nan 8.230 nan 0.000 0.434 44 T N -4.497 110.154 114.554 0.163 0.000 3.129 44 T HA -0.012 4.338 4.350 0.000 0.000 0.251 44 T C 0.542 175.411 174.700 0.282 0.000 1.117 44 T CA -0.348 61.881 62.100 0.215 0.000 1.034 44 T CB -0.347 68.615 68.868 0.156 0.000 0.968 44 T HN 0.055 nan 8.240 nan 0.000 0.526 45 D N 2.602 123.167 120.400 0.275 0.000 2.348 45 D HA 0.200 4.840 4.640 0.000 0.000 0.253 45 D C -1.659 174.728 176.300 0.144 0.000 1.161 45 D CA -2.575 51.549 54.000 0.207 0.000 0.876 45 D CB 1.827 42.766 40.800 0.230 0.000 1.160 45 D HN -0.006 nan 8.370 nan 0.000 0.459 46 P HA -0.063 nan 4.420 nan 0.000 0.222 46 P C 1.124 178.333 177.300 -0.152 0.000 1.147 46 P CA 0.667 63.499 63.100 -0.447 0.000 0.790 46 P CB 0.253 31.651 31.700 -0.503 0.000 0.780 47 S N -1.691 113.941 115.700 -0.114 0.000 2.469 47 S HA -0.136 4.335 4.470 0.000 0.000 0.238 47 S C 0.991 175.489 174.600 -0.171 0.000 0.998 47 S CA 0.946 59.053 58.200 -0.154 0.000 0.957 47 S CB -0.972 62.089 63.200 -0.230 0.000 0.764 47 S HN 0.244 nan 8.310 nan 0.000 0.514 48 Y N 1.573 121.929 120.300 0.093 0.000 2.462 48 Y HA 0.336 4.886 4.550 0.000 0.000 0.293 48 Y C 1.221 177.191 175.900 0.116 0.000 1.195 48 Y CA -0.773 57.386 58.100 0.099 0.000 1.276 48 Y CB -0.417 38.092 38.460 0.082 0.000 1.082 48 Y HN 0.041 nan 8.280 nan 0.000 0.514 49 S N 1.619 117.456 115.700 0.228 0.000 2.546 49 S HA 0.060 4.530 4.470 0.000 0.000 0.290 49 S C 0.858 175.574 174.600 0.193 0.000 1.290 49 S CA -0.213 58.123 58.200 0.227 0.000 1.069 49 S CB 0.012 63.335 63.200 0.205 0.000 0.846 49 S HN 0.658 nan 8.310 nan 0.000 0.495 50 R N 1.394 121.992 120.500 0.165 0.000 3.878 50 R HA -0.162 4.178 4.340 0.000 0.000 0.330 50 R C -0.657 175.673 176.300 0.050 0.000 1.186 50 R CA 0.916 57.089 56.100 0.121 0.000 0.885 50 R CB -2.501 27.943 30.300 0.239 0.000 1.377 50 R HN 0.770 nan 8.270 nan 0.000 0.523 51 Q N 0.615 120.464 119.800 0.081 0.000 2.353 51 Q HA 0.589 4.929 4.340 0.000 0.000 0.268 51 Q C -0.281 175.716 176.000 -0.005 0.000 1.045 51 Q CA -0.828 55.006 55.803 0.052 0.000 0.811 51 Q CB 2.181 31.020 28.738 0.169 0.000 1.305 51 Q HN 0.142 nan 8.270 nan 0.000 0.447 52 I N 2.514 123.041 120.570 -0.072 0.000 2.312 52 I HA 0.222 4.392 4.170 0.000 0.000 0.291 52 I C -0.472 175.572 176.117 -0.122 0.000 1.031 52 I CA -0.748 60.491 61.300 -0.101 0.000 1.293 52 I CB 1.139 39.067 38.000 -0.120 0.000 1.403 52 I HN 0.244 nan 8.210 nan 0.000 0.484 53 V N 5.536 125.357 119.914 -0.155 0.000 2.394 53 V HA 0.299 4.419 4.120 0.000 0.000 0.282 53 V C 0.240 176.234 176.094 -0.167 0.000 1.031 53 V CA -0.422 61.748 62.300 -0.215 0.000 0.881 53 V CB 1.417 33.018 31.823 -0.370 0.000 0.982 53 V HN 0.693 nan 8.190 nan 0.000 0.451 54 T N 6.761 121.234 114.554 -0.136 0.000 2.758 54 T HA 0.584 4.935 4.350 0.000 0.000 0.285 54 T C -0.249 174.421 174.700 -0.049 0.000 0.981 54 T CA -0.299 61.738 62.100 -0.105 0.000 0.965 54 T CB 0.776 69.582 68.868 -0.102 0.000 0.927 54 T HN 0.348 nan 8.240 nan 0.000 0.448 55 L N 3.374 124.563 121.223 -0.057 0.000 2.275 55 L HA 0.313 4.653 4.340 0.000 0.000 0.288 55 L C 2.059 178.930 176.870 0.001 0.000 1.046 55 L CA -0.654 54.185 54.840 -0.002 0.000 0.805 55 L CB 1.422 43.478 42.059 -0.004 0.000 1.193 55 L HN 0.840 nan 8.230 nan 0.000 0.426 56 T N -0.260 114.336 114.554 0.070 0.000 2.904 56 T HA -0.167 4.183 4.350 0.000 0.000 0.267 56 T C 0.659 175.377 174.700 0.029 0.000 1.059 56 T CA 0.501 62.622 62.100 0.035 0.000 1.137 56 T CB -0.218 68.695 68.868 0.076 0.000 0.879 56 T HN 0.327 nan 8.240 nan 0.000 0.467 57 Y N 5.224 125.519 120.300 -0.009 0.000 2.605 57 Y HA 0.251 4.801 4.550 0.000 0.000 0.336 57 Y C -1.441 174.417 175.900 -0.071 0.000 1.111 57 Y CA -3.166 54.923 58.100 -0.017 0.000 1.422 57 Y CB 0.796 39.271 38.460 0.025 0.000 1.193 57 Y HN 0.002 nan 8.280 nan 0.000 0.526 58 P HA -0.228 nan 4.420 nan 0.000 0.216 58 P C -0.232 176.593 177.300 -0.791 0.000 1.157 58 P CA 1.714 64.334 63.100 -0.801 0.000 0.880 58 P CB 0.055 31.291 31.700 -0.774 0.000 0.791 59 H N 0.100 118.737 119.070 -0.721 0.000 2.820 59 H HA 0.246 4.802 4.556 0.000 0.000 0.278 59 H C 0.230 175.457 175.328 -0.169 0.000 1.142 59 H CA -0.374 55.494 56.048 -0.301 0.000 1.346 59 H CB 0.153 29.838 29.762 -0.128 0.000 1.438 59 H HN 0.065 nan 8.280 nan 0.000 0.473 60 I N 1.459 121.941 120.570 -0.146 0.000 2.378 60 I HA 0.221 4.391 4.170 0.000 0.000 0.291 60 I C 1.229 177.035 176.117 -0.518 0.000 0.992 60 I CA -0.042 61.037 61.300 -0.367 0.000 1.154 60 I CB 1.419 39.205 38.000 -0.357 0.000 1.315 60 I HN 0.886 nan 8.210 nan 0.000 0.448 61 G N 5.166 113.412 108.800 -0.923 0.000 2.159 61 G HA2 -0.229 3.731 3.960 0.000 0.000 0.170 61 G HA3 -0.229 3.731 3.960 0.000 0.000 0.170 61 G C 0.720 175.583 174.900 -0.061 0.000 1.007 61 G CA -0.273 44.517 45.100 -0.517 0.000 0.672 61 G HN 0.508 nan 8.290 nan 0.000 0.507 62 N N 0.155 118.864 118.700 0.016 0.000 2.223 62 N HA -0.062 4.678 4.740 0.000 0.000 0.185 62 N C 2.263 177.839 175.510 0.109 0.000 1.016 62 N CA 1.999 55.096 53.050 0.079 0.000 0.863 62 N CB -0.086 38.465 38.487 0.107 0.000 0.983 62 N HN 1.114 nan 8.380 nan 0.000 0.429 63 V N -3.754 116.275 119.914 0.192 0.000 3.271 63 V HA 0.563 4.683 4.120 0.000 0.000 0.327 63 V C 1.114 177.245 176.094 0.062 0.000 1.389 63 V CA 0.002 62.357 62.300 0.092 0.000 1.156 63 V CB -0.333 31.509 31.823 0.031 0.000 1.103 63 V HN 0.271 nan 8.190 nan 0.000 0.453 64 G N 1.705 110.579 108.800 0.123 0.000 2.566 64 G HA2 -0.149 3.811 3.960 0.000 0.000 0.280 64 G HA3 -0.149 3.811 3.960 0.000 0.000 0.280 64 G C 0.135 175.034 174.900 -0.002 0.000 1.225 64 G CA 0.889 46.029 45.100 0.066 0.000 0.966 64 G HN 1.803 nan 8.290 nan 0.000 0.560 65 T N -2.161 112.328 114.554 -0.108 0.000 2.864 65 T HA 0.723 5.073 4.350 0.000 0.000 0.299 65 T C -0.675 173.905 174.700 -0.199 0.000 1.166 65 T CA 0.141 62.075 62.100 -0.277 0.000 1.007 65 T CB 2.215 70.767 68.868 -0.526 0.000 1.219 65 T HN 2.392 nan 8.240 nan 0.000 0.506 66 N N -1.134 117.434 118.700 -0.220 0.000 2.636 66 N HA 0.310 5.050 4.740 0.000 0.000 0.261 66 N C -0.415 175.054 175.510 -0.069 0.000 1.195 66 N CA -0.748 52.237 53.050 -0.107 0.000 0.902 66 N CB 0.882 39.304 38.487 -0.108 0.000 1.627 66 N HN 0.351 nan 8.380 nan 0.000 0.491 67 D N 0.953 121.366 120.400 0.022 0.000 2.133 67 D HA -0.238 4.402 4.640 0.000 0.000 0.192 67 D C 1.892 178.217 176.300 0.042 0.000 1.001 67 D CA 2.460 56.500 54.000 0.067 0.000 0.844 67 D CB -0.639 40.219 40.800 0.097 0.000 0.944 67 D HN 0.745 nan 8.370 nan 0.000 0.447 68 A N 0.624 123.454 122.820 0.016 0.000 2.032 68 A HA -0.187 4.133 4.320 0.000 0.000 0.221 68 A C 1.375 178.893 177.584 -0.111 0.000 1.165 68 A CA 1.624 53.654 52.037 -0.011 0.000 0.645 68 A CB -0.234 18.736 19.000 -0.050 0.000 0.807 68 A HN 0.050 nan 8.150 nan 0.000 0.453 69 D N 0.157 120.469 120.400 -0.146 0.000 2.325 69 D HA 0.119 4.759 4.640 0.000 0.000 0.225 69 D C -0.112 176.121 176.300 -0.112 0.000 1.096 69 D CA 0.142 54.026 54.000 -0.193 0.000 0.844 69 D CB 0.093 40.717 40.800 -0.292 0.000 0.925 69 D HN 0.604 nan 8.370 nan 0.000 0.513 70 E N 0.712 120.900 120.200 -0.019 0.000 2.227 70 E HA 0.129 4.479 4.350 0.000 0.000 0.282 70 E C 0.638 177.283 176.600 0.075 0.000 1.015 70 E CA -0.246 56.188 56.400 0.056 0.000 0.823 70 E CB 1.452 31.230 29.700 0.130 0.000 1.081 70 E HN -0.114 nan 8.360 nan 0.000 0.396 71 E N 0.999 121.252 120.200 0.087 0.000 2.474 71 E HA 0.040 4.390 4.350 0.000 0.000 0.195 71 E C -0.046 176.623 176.600 0.115 0.000 1.039 71 E CA 0.163 56.614 56.400 0.085 0.000 0.881 71 E CB 0.497 30.241 29.700 0.073 0.000 0.970 71 E HN 0.493 nan 8.360 nan 0.000 0.486 72 S N -2.191 113.607 115.700 0.165 0.000 2.636 72 S HA 0.216 4.686 4.470 0.000 0.000 0.268 72 S C 0.952 175.684 174.600 0.220 0.000 1.159 72 S CA -0.065 58.259 58.200 0.207 0.000 0.815 72 S CB 1.098 64.465 63.200 0.278 0.000 1.130 72 S HN -0.096 nan 8.310 nan 0.000 0.471 73 S N 0.782 116.616 115.700 0.223 0.000 2.387 73 S HA -0.082 4.388 4.470 0.000 0.000 0.230 73 S C 0.919 175.622 174.600 0.172 0.000 1.035 73 S CA 1.508 59.816 58.200 0.180 0.000 1.014 73 S CB -0.940 62.348 63.200 0.147 0.000 0.836 73 S HN 1.009 nan 8.310 nan 0.000 0.466 74 Q N -0.627 119.262 119.800 0.149 0.000 2.882 74 Q HA 0.658 4.998 4.340 0.000 0.000 0.315 74 Q C -1.526 174.457 176.000 -0.027 0.000 1.004 74 Q CA -1.089 54.753 55.803 0.065 0.000 0.777 74 Q CB 1.498 30.191 28.738 -0.074 0.000 1.506 74 Q HN -0.008 nan 8.270 nan 0.000 0.489 75 V N 2.267 122.134 119.914 -0.078 0.000 2.408 75 V HA 0.095 4.215 4.120 0.000 0.000 0.267 75 V C 0.634 176.633 176.094 -0.158 0.000 1.047 75 V CA -0.145 62.111 62.300 -0.074 0.000 0.937 75 V CB 0.471 32.219 31.823 -0.124 0.000 0.999 75 V HN 0.741 nan 8.190 nan 0.000 0.472 76 H N 3.104 122.239 119.070 0.107 0.000 2.547 76 H HA 0.261 4.817 4.556 0.000 0.000 0.272 76 H C 1.381 176.782 175.328 0.122 0.000 0.971 76 H CA 0.679 56.800 56.048 0.122 0.000 1.245 76 H CB 0.542 30.390 29.762 0.143 0.000 1.440 76 H HN 0.681 nan 8.280 nan 0.000 0.540 77 A N 1.766 124.703 122.820 0.196 0.000 2.546 77 A HA -0.056 4.264 4.320 0.000 0.000 0.243 77 A C 1.530 179.149 177.584 0.058 0.000 1.063 77 A CA 0.049 52.154 52.037 0.113 0.000 0.757 77 A CB 0.348 19.347 19.000 -0.002 0.000 0.991 77 A HN 0.350 nan 8.150 nan 0.000 0.503 78 Q N 1.927 121.754 119.800 0.044 0.000 2.297 78 Q HA 0.260 4.600 4.340 0.000 0.000 0.204 78 Q C 0.622 176.607 176.000 -0.024 0.000 0.962 78 Q CA 1.538 57.346 55.803 0.007 0.000 0.879 78 Q CB 0.081 28.811 28.738 -0.014 0.000 0.947 78 Q HN 1.094 nan 8.270 nan 0.000 0.462 79 G N -0.651 108.126 108.800 -0.039 0.000 2.576 79 G HA2 0.485 4.445 3.960 0.000 0.000 0.290 79 G HA3 0.485 4.445 3.960 0.000 0.000 0.290 79 G C -2.423 172.436 174.900 -0.068 0.000 1.442 79 G CA -0.581 44.487 45.100 -0.053 0.000 0.792 79 G HN 0.155 nan 8.290 nan 0.000 0.491 80 L N 0.476 121.659 121.223 -0.067 0.000 2.410 80 L HA 0.823 5.163 4.340 0.000 0.000 0.270 80 L C -1.162 175.653 176.870 -0.092 0.000 0.983 80 L CA -0.743 54.048 54.840 -0.081 0.000 0.822 80 L CB 2.281 44.306 42.059 -0.055 0.000 1.285 80 L HN 0.435 nan 8.230 nan 0.000 0.409 81 V N 6.568 126.412 119.914 -0.116 0.000 2.409 81 V HA 0.609 4.729 4.120 0.000 0.000 0.291 81 V C -0.056 175.958 176.094 -0.134 0.000 1.020 81 V CA -0.363 61.856 62.300 -0.135 0.000 0.848 81 V CB 1.321 33.035 31.823 -0.182 0.000 0.990 81 V HN 0.782 nan 8.190 nan 0.000 0.430 82 I N 1.851 122.344 120.570 -0.128 0.000 3.074 82 I HA 0.715 4.885 4.170 0.000 0.000 0.310 82 I C 0.611 176.644 176.117 -0.141 0.000 1.153 82 I CA -1.017 60.200 61.300 -0.139 0.000 0.993 82 I CB 2.503 40.417 38.000 -0.144 0.000 1.237 82 I HN 0.411 nan 8.210 nan 0.000 0.443 83 R N 1.775 122.170 120.500 -0.175 0.000 2.090 83 R HA 0.240 4.581 4.340 0.000 0.000 0.219 83 R C -0.482 175.716 176.300 -0.171 0.000 1.100 83 R CA 1.550 57.543 56.100 -0.178 0.000 0.991 83 R CB -0.065 30.092 30.300 -0.239 0.000 0.893 83 R HN 0.900 nan 8.270 nan 0.000 0.443 84 D N -1.053 119.224 120.400 -0.205 0.000 2.990 84 D HA 0.223 4.863 4.640 0.000 0.000 0.227 84 D C -1.984 174.271 176.300 -0.074 0.000 1.249 84 D CA -0.603 53.317 54.000 -0.133 0.000 0.891 84 D CB 1.199 41.893 40.800 -0.176 0.000 1.647 84 D HN 0.025 nan 8.370 nan 0.000 0.530 85 L N 5.379 126.581 121.223 -0.036 0.000 2.255 85 L HA 0.583 4.923 4.340 0.000 0.000 0.289 85 L C -2.267 174.610 176.870 0.012 0.000 1.046 85 L CA -1.502 53.320 54.840 -0.031 0.000 0.816 85 L CB 0.767 42.806 42.059 -0.033 0.000 1.197 85 L HN 0.287 nan 8.230 nan 0.000 0.427 86 P HA 0.013 nan 4.420 nan 0.000 0.272 86 P C 0.779 178.076 177.300 -0.005 0.000 1.223 86 P CA -0.496 62.609 63.100 0.008 0.000 0.784 86 P CB 0.853 32.533 31.700 -0.032 0.000 0.923 87 L N 1.432 122.650 121.223 -0.008 0.000 2.043 87 L HA -0.092 4.248 4.340 0.000 0.000 0.212 87 L C 1.414 178.285 176.870 0.000 0.000 1.075 87 L CA 1.819 56.657 54.840 -0.003 0.000 0.752 87 L CB -1.144 40.912 42.059 -0.006 0.000 0.891 87 L HN 0.511 nan 8.230 nan 0.000 0.432 88 I N -5.391 115.177 120.570 -0.004 0.000 3.174 88 I HA 0.720 4.890 4.170 0.000 0.000 0.313 88 I C -0.523 175.599 176.117 0.008 0.000 1.155 88 I CA -1.223 60.081 61.300 0.006 0.000 0.977 88 I CB 1.976 39.981 38.000 0.009 0.000 1.248 88 I HN -0.221 nan 8.210 nan 0.000 0.453 89 A N 1.816 124.648 122.820 0.020 0.000 2.301 89 A HA 0.723 5.043 4.320 0.000 0.000 0.312 89 A C -0.245 177.358 177.584 0.030 0.000 1.182 89 A CA -0.471 51.583 52.037 0.030 0.000 0.826 89 A CB 1.102 20.123 19.000 0.035 0.000 1.134 89 A HN 0.684 nan 8.150 nan 0.000 0.501 90 S N 2.620 118.341 115.700 0.035 0.000 2.389 90 S HA 0.483 4.953 4.470 0.000 0.000 0.201 90 S C -1.055 173.578 174.600 0.054 0.000 1.422 90 S CA -0.675 57.550 58.200 0.042 0.000 1.216 90 S CB -0.359 62.863 63.200 0.036 0.000 1.130 90 S HN 0.840 nan 8.310 nan 0.000 0.465 91 N N 2.838 121.570 118.700 0.054 0.000 2.647 91 N HA 0.105 4.845 4.740 0.000 0.000 0.259 91 N C 0.600 176.146 175.510 0.060 0.000 1.098 91 N CA -0.553 52.533 53.050 0.059 0.000 0.984 91 N CB 0.799 39.267 38.487 -0.032 0.000 1.683 91 N HN 0.414 nan 8.380 nan 0.000 0.501 92 F N 3.421 123.394 119.950 0.039 0.000 2.192 92 F HA -0.051 4.476 4.527 0.000 0.000 0.301 92 F C 1.733 177.563 175.800 0.050 0.000 1.079 92 F CA 0.990 59.017 58.000 0.044 0.000 1.303 92 F CB -0.124 38.906 39.000 0.049 0.000 1.024 92 F HN 0.388 nan 8.300 nan 0.000 0.494 93 R N 0.650 120.688 120.500 -0.770 0.000 2.153 93 R HA -0.064 4.277 4.340 0.000 0.000 0.218 93 R C 0.534 176.693 176.300 -0.236 0.000 1.072 93 R CA 0.551 56.294 56.100 -0.595 0.000 0.990 93 R CB -0.855 28.980 30.300 -0.774 0.000 0.889 93 R HN 0.315 nan 8.270 nan 0.000 0.452 94 N N 1.283 119.882 118.700 -0.168 0.000 2.356 94 N HA -0.104 4.636 4.740 0.000 0.000 0.252 94 N C 0.649 176.142 175.510 -0.028 0.000 1.241 94 N CA 0.904 53.905 53.050 -0.081 0.000 0.861 94 N CB 0.845 39.311 38.487 -0.034 0.000 1.075 94 N HN 0.132 nan 8.380 nan 0.000 0.461 95 T N -0.242 114.304 114.554 -0.013 0.000 3.016 95 T HA 0.248 4.598 4.350 0.000 0.000 0.271 95 T C -0.039 174.691 174.700 0.050 0.000 0.968 95 T CA -0.410 61.705 62.100 0.025 0.000 0.891 95 T CB -0.155 68.735 68.868 0.036 0.000 1.149 95 T HN 0.616 nan 8.240 nan 0.000 0.524 96 E N 1.614 121.842 120.200 0.047 0.000 2.597 96 E HA 0.296 4.646 4.350 0.000 0.000 0.310 96 E C -1.838 174.806 176.600 0.074 0.000 0.970 96 E CA -0.633 55.817 56.400 0.083 0.000 0.819 96 E CB 1.332 31.125 29.700 0.155 0.000 1.267 96 E HN 0.456 nan 8.360 nan 0.000 0.411 97 D N 3.138 123.582 120.400 0.074 0.000 2.400 97 D HA -0.050 4.590 4.640 0.000 0.000 0.238 97 D C 1.259 177.619 176.300 0.100 0.000 1.157 97 D CA -0.465 53.575 54.000 0.068 0.000 0.889 97 D CB 0.895 41.728 40.800 0.054 0.000 1.199 97 D HN 0.378 nan 8.370 nan 0.000 0.436 98 L N 2.630 123.901 121.223 0.080 0.000 1.997 98 L HA -0.248 4.092 4.340 0.000 0.000 0.216 98 L C 2.308 179.256 176.870 0.130 0.000 1.074 98 L CA 2.323 57.223 54.840 0.100 0.000 0.763 98 L CB -1.291 40.781 42.059 0.021 0.000 0.890 98 L HN 0.728 nan 8.230 nan 0.000 0.434 99 S N -1.559 114.188 115.700 0.078 0.000 2.365 99 S HA -0.229 4.241 4.470 0.000 0.000 0.225 99 S C 2.118 176.777 174.600 0.098 0.000 1.039 99 S CA 1.740 59.982 58.200 0.071 0.000 1.033 99 S CB -0.415 62.810 63.200 0.042 0.000 0.887 99 S HN 0.666 nan 8.310 nan 0.000 0.447 100 S N -0.276 115.490 115.700 0.109 0.000 2.368 100 S HA -0.111 4.359 4.470 0.000 0.000 0.225 100 S C 1.559 176.262 174.600 0.171 0.000 1.030 100 S CA 1.445 59.713 58.200 0.114 0.000 0.999 100 S CB -0.615 62.647 63.200 0.104 0.000 0.844 100 S HN 0.730 nan 8.310 nan 0.000 0.459 101 Y N 2.067 122.418 120.300 0.085 0.000 2.207 101 Y HA -0.107 4.443 4.550 0.000 0.000 0.287 101 Y C 1.843 177.848 175.900 0.176 0.000 1.156 101 Y CA 1.246 59.431 58.100 0.141 0.000 1.182 101 Y CB -0.317 38.197 38.460 0.090 0.000 0.979 101 Y HN 0.159 nan 8.280 nan 0.000 0.521 102 L N -0.270 121.078 121.223 0.209 0.000 2.005 102 L HA -0.224 4.116 4.340 0.000 0.000 0.207 102 L C 2.413 179.315 176.870 0.053 0.000 1.072 102 L CA 1.734 56.638 54.840 0.107 0.000 0.744 102 L CB -0.493 41.624 42.059 0.096 0.000 0.895 102 L HN 0.063 nan 8.230 nan 0.000 0.433 103 K N -0.263 120.168 120.400 0.051 0.000 2.057 103 K HA -0.212 4.108 4.320 0.000 0.000 0.207 103 K C 2.195 178.790 176.600 -0.007 0.000 1.049 103 K CA 1.250 57.549 56.287 0.021 0.000 0.931 103 K CB -0.190 32.323 32.500 0.022 0.000 0.714 103 K HN 0.133 nan 8.250 nan 0.000 0.440 104 R N 0.476 120.970 120.500 -0.010 0.000 2.096 104 R HA -0.177 4.163 4.340 0.000 0.000 0.240 104 R C 1.386 177.564 176.300 -0.204 0.000 1.139 104 R CA 1.702 57.745 56.100 -0.095 0.000 0.952 104 R CB -0.225 30.021 30.300 -0.090 0.000 0.854 104 R HN 0.434 nan 8.270 nan 0.000 0.436 105 H N 0.164 119.095 119.070 -0.231 0.000 2.543 105 H HA 0.063 4.619 4.556 0.000 0.000 0.269 105 H C 0.069 175.321 175.328 -0.127 0.000 1.005 105 H CA 0.123 56.038 56.048 -0.221 0.000 1.146 105 H CB -0.098 29.460 29.762 -0.340 0.000 1.353 105 H HN 0.389 nan 8.280 nan 0.000 0.595 106 N N 1.067 119.757 118.700 -0.018 0.000 2.738 106 N HA -0.165 4.575 4.740 0.000 0.000 0.249 106 N C -0.738 174.772 175.510 0.001 0.000 1.047 106 N CA 0.175 53.216 53.050 -0.015 0.000 0.707 106 N CB -0.767 37.703 38.487 -0.029 0.000 0.937 106 N HN 0.252 nan 8.380 nan 0.000 0.545 107 I N 1.106 121.684 120.570 0.012 0.000 2.392 107 I HA 0.272 4.442 4.170 0.000 0.000 0.295 107 I C 0.960 177.079 176.117 0.003 0.000 0.985 107 I CA -0.573 60.732 61.300 0.009 0.000 1.221 107 I CB 1.653 39.662 38.000 0.016 0.000 1.366 107 I HN -0.250 nan 8.210 nan 0.000 0.467 108 V N 5.580 125.490 119.914 -0.006 0.000 2.406 108 V HA 0.678 4.798 4.120 0.000 0.000 0.272 108 V C 0.427 176.510 176.094 -0.020 0.000 1.043 108 V CA -0.289 62.004 62.300 -0.011 0.000 0.915 108 V CB 1.028 32.842 31.823 -0.015 0.000 0.988 108 V HN 0.933 nan 8.190 nan 0.000 0.466 109 A N 6.033 128.843 122.820 -0.018 0.000 2.515 109 A HA 0.895 5.215 4.320 0.000 0.000 0.298 109 A C -1.162 176.404 177.584 -0.030 0.000 1.059 109 A CA -0.510 51.510 52.037 -0.029 0.000 0.698 109 A CB 1.736 20.725 19.000 -0.020 0.000 1.289 109 A HN 0.794 nan 8.150 nan 0.000 0.404 110 I N 0.760 121.303 120.570 -0.045 0.000 2.730 110 I HA 0.794 4.964 4.170 0.000 0.000 0.298 110 I C -0.166 175.919 176.117 -0.052 0.000 1.089 110 I CA -0.697 60.580 61.300 -0.039 0.000 1.041 110 I CB 2.052 40.030 38.000 -0.036 0.000 1.235 110 I HN 0.984 nan 8.210 nan 0.000 0.423 111 A N 3.731 126.527 122.820 -0.040 0.000 2.414 111 A HA 0.692 5.012 4.320 0.000 0.000 0.278 111 A C -0.467 177.095 177.584 -0.037 0.000 1.228 111 A CA -0.152 51.852 52.037 -0.054 0.000 0.857 111 A CB 0.903 19.872 19.000 -0.051 0.000 1.389 111 A HN 0.810 nan 8.150 nan 0.000 0.452 112 D N -1.770 118.600 120.400 -0.050 0.000 2.981 112 D HA -0.159 4.481 4.640 0.000 0.000 0.223 112 D C -0.182 176.115 176.300 -0.006 0.000 1.151 112 D CA 1.744 55.725 54.000 -0.031 0.000 0.827 112 D CB -1.969 38.824 40.800 -0.012 0.000 1.101 112 D HN 0.912 nan 8.370 nan 0.000 0.426 113 I N -3.468 117.094 120.570 -0.014 0.000 2.910 113 I HA 0.519 4.689 4.170 0.000 0.000 0.310 113 I C 0.223 176.350 176.117 0.017 0.000 1.043 113 I CA -0.895 60.430 61.300 0.042 0.000 1.053 113 I CB 1.520 39.566 38.000 0.076 0.000 1.242 113 I HN -0.300 nan 8.210 nan 0.000 0.452 114 D N 3.005 123.461 120.400 0.094 0.000 2.489 114 D HA 0.025 4.665 4.640 0.000 0.000 0.237 114 D C 1.344 177.651 176.300 0.013 0.000 1.212 114 D CA 0.446 54.478 54.000 0.055 0.000 1.058 114 D CB 0.375 41.228 40.800 0.089 0.000 1.098 114 D HN 0.803 nan 8.370 nan 0.000 0.509 115 T N 0.577 115.078 114.554 -0.088 0.000 2.929 115 T HA -0.216 4.135 4.350 0.000 0.000 0.271 115 T C 1.863 176.472 174.700 -0.151 0.000 1.085 115 T CA 0.758 62.764 62.100 -0.157 0.000 1.125 115 T CB 0.007 68.779 68.868 -0.161 0.000 0.874 115 T HN 0.340 nan 8.240 nan 0.000 0.494 116 R N 1.459 121.891 120.500 -0.114 0.000 2.075 116 R HA -0.014 4.326 4.340 0.000 0.000 0.232 116 R C 2.600 178.829 176.300 -0.118 0.000 1.126 116 R CA 1.443 57.465 56.100 -0.129 0.000 0.963 116 R CB -0.236 30.002 30.300 -0.104 0.000 0.858 116 R HN 0.484 nan 8.270 nan 0.000 0.435 117 K N 0.260 120.641 120.400 -0.032 0.000 2.057 117 K HA -0.161 4.159 4.320 0.000 0.000 0.206 117 K C 2.028 178.656 176.600 0.047 0.000 1.050 117 K CA 1.196 57.502 56.287 0.032 0.000 0.935 117 K CB -0.140 32.440 32.500 0.133 0.000 0.715 117 K HN 0.151 nan 8.250 nan 0.000 0.439 118 L N 1.578 122.810 121.223 0.015 0.000 1.994 118 L HA -0.147 4.193 4.340 0.000 0.000 0.208 118 L C 2.012 178.769 176.870 -0.188 0.000 1.071 118 L CA 2.114 56.874 54.840 -0.134 0.000 0.745 118 L CB -1.125 40.644 42.059 -0.482 0.000 0.892 118 L HN 0.205 nan 8.230 nan 0.000 0.431 119 T N 0.087 114.460 114.554 -0.300 0.000 2.652 119 T HA -0.204 4.146 4.350 0.000 0.000 0.267 119 T C 1.965 176.330 174.700 -0.559 0.000 1.039 119 T CA 1.678 63.425 62.100 -0.589 0.000 1.153 119 T CB -0.267 68.148 68.868 -0.756 0.000 0.863 119 T HN 0.353 nan 8.240 nan 0.000 0.428 120 R N 0.339 120.622 120.500 -0.361 0.000 2.105 120 R HA -0.054 4.286 4.340 0.000 0.000 0.239 120 R C 2.420 178.607 176.300 -0.189 0.000 1.135 120 R CA 1.032 56.970 56.100 -0.271 0.000 0.967 120 R CB -0.740 29.458 30.300 -0.171 0.000 0.861 120 R HN 0.271 nan 8.270 nan 0.000 0.442 121 L N 1.220 122.372 121.223 -0.117 0.000 2.027 121 L HA -0.119 4.222 4.340 0.000 0.000 0.206 121 L C 2.119 178.961 176.870 -0.047 0.000 1.074 121 L CA 1.569 56.383 54.840 -0.044 0.000 0.745 121 L CB -0.478 41.602 42.059 0.036 0.000 0.898 121 L HN 0.095 nan 8.230 nan 0.000 0.433 122 L N -0.600 120.584 121.223 -0.065 0.000 2.079 122 L HA -0.225 4.115 4.340 0.000 0.000 0.210 122 L C 2.816 179.653 176.870 -0.056 0.000 1.081 122 L CA 1.688 56.532 54.840 0.007 0.000 0.752 122 L CB -0.633 41.498 42.059 0.120 0.000 0.896 122 L HN 0.363 nan 8.230 nan 0.000 0.433 123 R N 0.002 120.330 120.500 -0.287 0.000 2.062 123 R HA -0.143 4.197 4.340 0.000 0.000 0.229 123 R C 2.164 178.380 176.300 -0.140 0.000 1.128 123 R CA 1.206 56.987 56.100 -0.532 0.000 0.960 123 R CB 0.030 29.973 30.300 -0.595 0.000 0.855 123 R HN 0.251 nan 8.270 nan 0.000 0.432 124 E N 0.698 120.841 120.200 -0.096 0.000 2.072 124 E HA -0.118 4.232 4.350 0.000 0.000 0.190 124 E C 1.477 178.098 176.600 0.035 0.000 0.982 124 E CA 1.320 57.711 56.400 -0.016 0.000 0.803 124 E CB 0.136 29.816 29.700 -0.033 0.000 0.755 124 E HN 0.317 nan 8.360 nan 0.000 0.453 125 K N -0.763 119.657 120.400 0.034 0.000 2.355 125 K HA 0.243 4.563 4.320 0.000 0.000 0.198 125 K C 0.305 176.956 176.600 0.085 0.000 1.039 125 K CA 0.429 56.748 56.287 0.053 0.000 1.075 125 K CB 1.313 33.835 32.500 0.037 0.000 0.870 125 K HN 0.175 nan 8.250 nan 0.000 0.540 126 G N 1.127 110.005 108.800 0.130 0.000 2.699 126 G HA2 -0.060 3.900 3.960 0.000 0.000 0.686 126 G HA3 -0.060 3.900 3.960 0.000 0.000 0.686 126 G C -0.394 174.591 174.900 0.143 0.000 1.301 126 G CA -0.791 44.416 45.100 0.178 0.000 0.816 126 G HN 0.265 nan 8.290 nan 0.000 0.595 127 A N 0.455 123.369 122.820 0.156 0.000 2.586 127 A HA 0.486 4.806 4.320 0.000 0.000 0.231 127 A C 0.727 178.362 177.584 0.084 0.000 1.055 127 A CA 1.542 53.648 52.037 0.116 0.000 0.756 127 A CB 0.169 19.218 19.000 0.083 0.000 0.988 127 A HN 1.007 nan 8.150 nan 0.000 0.509 128 Q N 0.527 120.371 119.800 0.073 0.000 2.416 128 Q HA 0.301 4.641 4.340 0.000 0.000 0.281 128 Q C -1.231 174.807 176.000 0.063 0.000 1.067 128 Q CA -1.105 54.740 55.803 0.070 0.000 0.809 128 Q CB 1.807 30.583 28.738 0.063 0.000 1.418 128 Q HN 0.839 nan 8.270 nan 0.000 0.411 129 N N -0.094 118.658 118.700 0.087 0.000 2.508 129 N HA 0.673 5.413 4.740 0.000 0.000 0.285 129 N C -0.447 175.070 175.510 0.011 0.000 1.144 129 N CA 0.040 53.132 53.050 0.069 0.000 0.978 129 N CB 1.654 40.278 38.487 0.228 0.000 1.180 129 N HN 0.753 nan 8.380 nan 0.000 0.484 130 G N -1.256 107.503 108.800 -0.069 0.000 2.687 130 G HA2 0.536 4.496 3.960 0.000 0.000 0.291 130 G HA3 0.536 4.496 3.960 0.000 0.000 0.291 130 G C -1.711 173.138 174.900 -0.086 0.000 1.420 130 G CA -0.387 44.683 45.100 -0.050 0.000 0.796 130 G HN 0.673 nan 8.290 nan 0.000 0.485 131 C N 0.050 119.320 119.300 -0.049 0.000 2.782 131 C HA 0.792 5.253 4.460 0.000 0.000 0.328 131 C C -0.955 174.012 174.990 -0.039 0.000 1.145 131 C CA -0.728 58.259 59.018 -0.052 0.000 1.358 131 C CB -0.009 27.716 27.740 -0.025 0.000 1.841 131 C HN 0.633 nan 8.230 nan 0.000 0.477 132 I N 5.819 126.362 120.570 -0.045 0.000 2.404 132 I HA 0.521 4.691 4.170 0.000 0.000 0.293 132 I C -0.313 175.791 176.117 -0.021 0.000 0.992 132 I CA -0.421 60.859 61.300 -0.034 0.000 1.149 132 I CB 1.486 39.460 38.000 -0.043 0.000 1.315 132 I HN 0.493 nan 8.210 nan 0.000 0.446 133 I N 5.648 126.212 120.570 -0.010 0.000 2.382 133 I HA 0.531 4.702 4.170 0.000 0.000 0.286 133 I C -0.147 175.973 176.117 0.005 0.000 1.002 133 I CA -0.505 60.795 61.300 -0.000 0.000 1.135 133 I CB 1.732 39.736 38.000 0.007 0.000 1.288 133 I HN 0.611 nan 8.210 nan 0.000 0.448 134 A N 5.144 127.966 122.820 0.004 0.000 2.291 134 A HA 0.936 5.256 4.320 0.000 0.000 0.311 134 A C 0.004 177.593 177.584 0.009 0.000 1.224 134 A CA -0.337 51.704 52.037 0.007 0.000 0.821 134 A CB 1.076 20.077 19.000 0.002 0.000 1.172 134 A HN 0.910 nan 8.150 nan 0.000 0.494 135 G N 0.625 109.433 108.800 0.013 0.000 2.342 135 G HA2 0.373 4.333 3.960 0.000 0.000 0.297 135 G HA3 0.373 4.333 3.960 0.000 0.000 0.297 135 G C -0.236 174.673 174.900 0.014 0.000 1.313 135 G CA -0.172 44.935 45.100 0.012 0.000 0.830 135 G HN 0.314 nan 8.290 nan 0.000 0.506 136 D N -0.134 120.273 120.400 0.012 0.000 2.103 136 D HA -0.087 4.553 4.640 0.000 0.000 0.190 136 D C 0.527 176.835 176.300 0.014 0.000 0.997 136 D CA 1.455 55.462 54.000 0.011 0.000 0.833 136 D CB 0.156 40.961 40.800 0.008 0.000 0.961 136 D HN 0.306 nan 8.370 nan 0.000 0.447 137 N N 0.617 119.326 118.700 0.015 0.000 2.716 137 N HA 0.229 4.969 4.740 0.000 0.000 0.253 137 N C -2.674 172.851 175.510 0.024 0.000 1.170 137 N CA -0.868 52.193 53.050 0.018 0.000 0.807 137 N CB 2.072 40.567 38.487 0.013 0.000 1.183 137 N HN -0.065 nan 8.380 nan 0.000 0.524 138 P HA 0.063 nan 4.420 nan 0.000 0.271 138 P C -0.726 176.598 177.300 0.041 0.000 1.226 138 P CA -0.087 63.034 63.100 0.035 0.000 0.765 138 P CB 0.682 32.405 31.700 0.039 0.000 0.835 139 D N 2.393 122.811 120.400 0.031 0.000 2.411 139 D HA 0.301 4.941 4.640 0.000 0.000 0.225 139 D C 1.262 177.580 176.300 0.030 0.000 1.156 139 D CA -0.338 53.680 54.000 0.029 0.000 0.874 139 D CB 0.701 41.514 40.800 0.021 0.000 1.034 139 D HN 0.278 nan 8.370 nan 0.000 0.502 140 A N 4.038 126.882 122.820 0.041 0.000 1.917 140 A HA -0.143 4.177 4.320 0.000 0.000 0.219 140 A C 2.126 179.724 177.584 0.024 0.000 1.182 140 A CA 1.940 53.998 52.037 0.036 0.000 0.633 140 A CB -0.674 18.360 19.000 0.057 0.000 0.819 140 A HN 0.637 nan 8.150 nan 0.000 0.448 141 A N -1.091 121.744 122.820 0.024 0.000 2.015 141 A HA 0.041 4.361 4.320 0.000 0.000 0.219 141 A C 2.084 179.680 177.584 0.020 0.000 1.163 141 A CA 1.640 53.689 52.037 0.020 0.000 0.646 141 A CB -0.436 18.575 19.000 0.018 0.000 0.806 141 A HN 0.601 nan 8.150 nan 0.000 0.448 142 L N -0.594 120.641 121.223 0.020 0.000 2.095 142 L HA 0.110 4.450 4.340 0.000 0.000 0.204 142 L C 2.663 179.545 176.870 0.021 0.000 1.080 142 L CA 1.851 56.703 54.840 0.020 0.000 0.759 142 L CB -0.766 41.304 42.059 0.019 0.000 0.914 142 L HN 0.309 nan 8.230 nan 0.000 0.439 143 A N -0.576 122.255 122.820 0.018 0.000 1.902 143 A HA -0.220 4.100 4.320 0.000 0.000 0.217 143 A C 2.252 179.847 177.584 0.019 0.000 1.181 143 A CA 1.969 54.014 52.037 0.014 0.000 0.623 143 A CB -1.017 17.987 19.000 0.008 0.000 0.818 143 A HN 0.460 nan 8.150 nan 0.000 0.443 144 L N -0.185 121.050 121.223 0.020 0.000 2.046 144 L HA -0.160 4.180 4.340 0.000 0.000 0.208 144 L C 2.313 179.202 176.870 0.032 0.000 1.077 144 L CA 2.731 57.586 54.840 0.024 0.000 0.747 144 L CB -0.453 41.618 42.059 0.020 0.000 0.896 144 L HN 0.517 nan 8.230 nan 0.000 0.432 145 E N -0.249 119.970 120.200 0.032 0.000 2.072 145 E HA -0.209 4.142 4.350 0.000 0.000 0.191 145 E C 2.122 178.753 176.600 0.050 0.000 0.985 145 E CA 1.497 57.920 56.400 0.038 0.000 0.801 145 E CB -0.108 29.611 29.700 0.032 0.000 0.750 145 E HN 0.439 nan 8.360 nan 0.000 0.452 146 K N 0.086 120.514 120.400 0.047 0.000 2.063 146 K HA -0.120 4.200 4.320 0.000 0.000 0.208 146 K C 2.205 178.854 176.600 0.082 0.000 1.048 146 K CA 1.124 57.447 56.287 0.060 0.000 0.928 146 K CB -0.282 32.242 32.500 0.039 0.000 0.713 146 K HN 0.209 nan 8.250 nan 0.000 0.442 147 A N 1.815 124.670 122.820 0.058 0.000 1.883 147 A HA -0.203 4.117 4.320 0.000 0.000 0.217 147 A C 2.103 179.758 177.584 0.118 0.000 1.186 147 A CA 1.532 53.610 52.037 0.068 0.000 0.624 147 A CB -0.448 18.577 19.000 0.041 0.000 0.822 147 A HN 0.238 nan 8.150 nan 0.000 0.444 148 R N -0.828 119.725 120.500 0.089 0.000 2.148 148 R HA 0.044 4.384 4.340 0.000 0.000 0.223 148 R C 2.234 178.590 176.300 0.094 0.000 1.088 148 R CA 0.932 57.083 56.100 0.085 0.000 0.985 148 R CB -0.306 30.028 30.300 0.056 0.000 0.880 148 R HN 0.512 nan 8.270 nan 0.000 0.451 149 A N 0.737 123.618 122.820 0.102 0.000 2.119 149 A HA -0.028 4.292 4.320 0.000 0.000 0.216 149 A C 0.675 178.334 177.584 0.124 0.000 1.152 149 A CA -0.176 51.916 52.037 0.092 0.000 0.708 149 A CB -0.304 18.742 19.000 0.077 0.000 0.805 149 A HN 0.282 nan 8.150 nan 0.000 0.460 150 F N 1.373 121.337 119.950 0.023 0.000 2.607 150 F HA 0.153 4.680 4.527 0.000 0.000 0.374 150 F C -1.173 174.644 175.800 0.028 0.000 1.104 150 F CA -1.348 56.669 58.000 0.028 0.000 1.296 150 F CB 1.037 40.055 39.000 0.030 0.000 1.085 150 F HN 0.053 nan 8.300 nan 0.000 0.584 151 P HA 0.171 nan 4.420 nan 0.000 0.236 151 P C 0.004 177.023 177.300 -0.468 0.000 1.177 151 P CA 1.024 63.858 63.100 -0.443 0.000 0.773 151 P CB -0.061 31.416 31.700 -0.373 0.000 0.878 152 G N 0.058 108.377 108.800 -0.802 0.000 2.692 152 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 152 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 152 G C -0.154 174.651 174.900 -0.158 0.000 1.243 152 G CA -0.682 44.285 45.100 -0.222 0.000 0.782 152 G HN 0.109 nan 8.290 nan 0.000 0.625 153 L N 1.337 122.629 121.223 0.115 0.000 2.446 153 L HA 0.210 4.550 4.340 0.000 0.000 0.219 153 L C 1.712 178.731 176.870 0.249 0.000 1.116 153 L CA 0.648 55.606 54.840 0.198 0.000 0.844 153 L CB -0.584 41.658 42.059 0.305 0.000 0.970 153 L HN 0.687 nan 8.230 nan 0.000 0.457 154 N N -0.238 118.586 118.700 0.206 0.000 2.452 154 N HA 0.220 4.960 4.740 0.000 0.000 0.266 154 N C 1.090 176.671 175.510 0.119 0.000 1.209 154 N CA 0.736 53.943 53.050 0.260 0.000 0.929 154 N CB 0.226 38.794 38.487 0.134 0.000 1.063 154 N HN 0.321 nan 8.380 nan 0.000 0.472 155 G N 3.136 111.985 108.800 0.081 0.000 2.159 155 G HA2 -0.296 3.664 3.960 0.000 0.000 0.256 155 G HA3 -0.296 3.664 3.960 0.000 0.000 0.256 155 G C 0.036 174.914 174.900 -0.038 0.000 0.977 155 G CA 0.042 45.134 45.100 -0.014 0.000 0.652 155 G HN 0.584 nan 8.290 nan 0.000 0.531 156 M N 1.569 121.157 119.600 -0.021 0.000 2.129 156 M HA 0.432 4.912 4.480 0.000 0.000 0.348 156 M C -0.804 175.471 176.300 -0.042 0.000 1.116 156 M CA -0.782 54.505 55.300 -0.023 0.000 1.022 156 M CB 0.968 33.570 32.600 0.004 0.000 1.599 156 M HN 0.081 nan 8.290 nan 0.000 0.449 157 D N 5.273 125.655 120.400 -0.030 0.000 2.393 157 D HA 0.186 4.826 4.640 0.000 0.000 0.232 157 D C 0.303 176.620 176.300 0.029 0.000 1.192 157 D CA 0.023 54.010 54.000 -0.021 0.000 0.882 157 D CB 0.530 41.342 40.800 0.019 0.000 1.038 157 D HN 0.724 nan 8.370 nan 0.000 0.499 158 L N 3.114 124.353 121.223 0.027 0.000 2.463 158 L HA 0.174 4.514 4.340 0.000 0.000 0.219 158 L C 2.382 179.301 176.870 0.082 0.000 1.088 158 L CA 0.270 55.151 54.840 0.067 0.000 0.849 158 L CB -0.146 41.964 42.059 0.084 0.000 1.012 158 L HN 0.421 nan 8.230 nan 0.000 0.468 159 A N 1.877 124.745 122.820 0.080 0.000 1.892 159 A HA -0.263 4.057 4.320 0.000 0.000 0.218 159 A C 2.307 180.000 177.584 0.182 0.000 1.188 159 A CA 2.264 54.393 52.037 0.153 0.000 0.631 159 A CB -0.504 18.608 19.000 0.186 0.000 0.822 159 A HN 0.516 nan 8.150 nan 0.000 0.447 160 K N -0.687 119.819 120.400 0.175 0.000 2.360 160 K HA -0.125 4.196 4.320 0.000 0.000 0.201 160 K C 0.947 177.598 176.600 0.085 0.000 1.046 160 K CA 1.502 57.858 56.287 0.115 0.000 0.945 160 K CB -0.107 32.434 32.500 0.069 0.000 0.750 160 K HN 0.471 nan 8.250 nan 0.000 0.464 161 E N 1.117 121.376 120.200 0.097 0.000 2.318 161 E HA -0.049 4.301 4.350 0.000 0.000 0.193 161 E C 2.031 178.698 176.600 0.110 0.000 0.998 161 E CA 1.136 57.593 56.400 0.094 0.000 0.859 161 E CB 0.566 30.326 29.700 0.101 0.000 0.812 161 E HN 0.423 nan 8.360 nan 0.000 0.492 162 V N -1.705 118.277 119.914 0.113 0.000 3.661 162 V HA 0.159 4.279 4.120 0.000 0.000 0.271 162 V C 1.303 177.461 176.094 0.108 0.000 1.315 162 V CA 0.027 62.398 62.300 0.117 0.000 1.072 162 V CB 0.185 32.042 31.823 0.057 0.000 0.830 162 V HN -0.035 nan 8.190 nan 0.000 0.443 163 T N 1.325 115.942 114.554 0.105 0.000 2.748 163 T HA 0.204 4.554 4.350 0.000 0.000 0.304 163 T C 0.425 175.184 174.700 0.099 0.000 1.041 163 T CA 0.958 63.113 62.100 0.092 0.000 1.033 163 T CB 0.928 69.848 68.868 0.087 0.000 0.995 163 T HN 0.650 nan 8.240 nan 0.000 0.536 164 T N 1.174 115.796 114.554 0.112 0.000 2.910 164 T HA 0.520 4.870 4.350 0.000 0.000 0.293 164 T C 1.330 176.088 174.700 0.098 0.000 1.015 164 T CA -0.121 62.066 62.100 0.145 0.000 1.094 164 T CB 0.354 69.396 68.868 0.290 0.000 0.968 164 T HN 0.733 nan 8.240 nan 0.000 0.521 165 A N 3.931 126.803 122.820 0.087 0.000 1.845 165 A HA 0.064 4.385 4.320 0.000 0.000 0.215 165 A C 0.732 178.352 177.584 0.059 0.000 1.195 165 A CA 1.322 53.394 52.037 0.058 0.000 0.616 165 A CB -0.508 18.522 19.000 0.049 0.000 0.832 165 A HN 0.912 nan 8.150 nan 0.000 0.443 166 E N -1.076 119.176 120.200 0.087 0.000 2.244 166 E HA 0.678 5.028 4.350 0.000 0.000 0.266 166 E C -0.343 176.356 176.600 0.165 0.000 0.914 166 E CA -0.618 55.837 56.400 0.092 0.000 0.794 166 E CB 1.563 31.307 29.700 0.073 0.000 1.210 166 E HN 0.385 nan 8.360 nan 0.000 0.414 167 A N 1.784 124.669 122.820 0.109 0.000 2.429 167 A HA 0.435 4.755 4.320 0.000 0.000 0.242 167 A C -0.741 176.983 177.584 0.235 0.000 1.088 167 A CA 0.233 52.321 52.037 0.085 0.000 0.784 167 A CB -0.224 18.773 19.000 -0.003 0.000 1.038 167 A HN 0.753 nan 8.150 nan 0.000 0.501 168 Y N -2.383 117.944 120.300 0.046 0.000 2.702 168 Y HA 0.630 5.180 4.550 0.000 0.000 0.336 168 Y C -0.500 175.469 175.900 0.115 0.000 1.203 168 Y CA -0.705 57.441 58.100 0.076 0.000 1.072 168 Y CB 0.385 38.895 38.460 0.084 0.000 1.327 168 Y HN 0.544 nan 8.280 nan 0.000 0.456 169 S N 2.203 118.075 115.700 0.288 0.000 2.554 169 S HA 0.467 4.937 4.470 0.000 0.000 0.278 169 S C -1.726 173.079 174.600 0.342 0.000 1.242 169 S CA -0.490 57.841 58.200 0.219 0.000 1.051 169 S CB 0.580 63.865 63.200 0.141 0.000 0.986 169 S HN 0.685 nan 8.310 nan 0.000 0.502 170 W N 3.702 125.062 121.300 0.100 0.000 2.756 170 W HA 0.347 5.007 4.660 0.000 0.000 0.333 170 W C -0.410 176.152 176.519 0.071 0.000 1.025 170 W CA -0.694 56.717 57.345 0.110 0.000 1.246 170 W CB 1.360 30.872 29.460 0.086 0.000 1.358 170 W HN 0.744 nan 8.180 nan 0.000 0.444 171 T N 0.696 115.128 114.554 -0.204 0.000 3.460 171 T HA 0.139 4.490 4.350 0.000 0.000 0.304 171 T C -0.194 174.437 174.700 -0.115 0.000 0.991 171 T CA -0.171 61.908 62.100 -0.035 0.000 0.975 171 T CB 0.387 69.235 68.868 -0.032 0.000 1.196 171 T HN 0.470 nan 8.240 nan 0.000 0.490 172 Q N 0.919 120.532 119.800 -0.311 0.000 2.257 172 Q HA 0.617 4.958 4.340 0.000 0.000 0.255 172 Q C 0.218 176.378 176.000 0.268 0.000 0.920 172 Q CA -0.589 55.159 55.803 -0.092 0.000 0.927 172 Q CB 1.350 29.881 28.738 -0.344 0.000 1.229 172 Q HN 0.536 nan 8.270 nan 0.000 0.433 173 G N 1.914 110.804 108.800 0.150 0.000 2.543 173 G HA2 0.245 4.205 3.960 0.000 0.000 0.290 173 G HA3 0.245 4.205 3.960 0.000 0.000 0.290 173 G C -0.484 174.519 174.900 0.172 0.000 1.310 173 G CA -0.519 44.670 45.100 0.149 0.000 1.025 173 G HN 0.632 nan 8.290 nan 0.000 0.502 174 S N -1.007 114.772 115.700 0.131 0.000 2.576 174 S HA 0.168 4.638 4.470 0.000 0.000 0.272 174 S C -0.351 174.383 174.600 0.224 0.000 1.352 174 S CA -0.267 58.032 58.200 0.165 0.000 1.021 174 S CB 0.432 63.696 63.200 0.107 0.000 0.887 174 S HN 0.485 nan 8.310 nan 0.000 0.542 175 W N 2.518 123.847 121.300 0.048 0.000 2.237 175 W HA 0.497 5.157 4.660 0.000 0.000 0.335 175 W C 0.029 176.577 176.519 0.047 0.000 1.230 175 W CA -0.389 56.986 57.345 0.050 0.000 1.253 175 W CB 0.543 30.034 29.460 0.052 0.000 1.129 175 W HN 0.650 nan 8.180 nan 0.000 0.590 176 T N 3.013 117.036 114.554 -0.885 0.000 2.896 176 T HA 0.257 4.607 4.350 0.000 0.000 0.297 176 T C 0.033 173.590 174.700 -1.906 0.000 1.108 176 T CA -0.767 60.687 62.100 -1.077 0.000 1.004 176 T CB 1.601 70.192 68.868 -0.462 0.000 1.159 176 T HN 0.714 nan 8.240 nan 0.000 0.499 177 L N 1.531 121.970 121.223 -1.306 0.000 2.046 177 L HA 0.051 4.391 4.340 0.000 0.000 0.208 177 L C 2.488 179.145 176.870 -0.354 0.000 1.077 177 L CA 2.206 56.654 54.840 -0.653 0.000 0.747 177 L CB -1.059 40.954 42.059 -0.077 0.000 0.896 177 L HN 0.948 nan 8.230 nan 0.000 0.432 178 T N -0.983 113.393 114.554 -0.297 0.000 2.770 178 T HA -0.016 4.334 4.350 0.000 0.000 0.263 178 T C 1.496 176.085 174.700 -0.186 0.000 1.039 178 T CA 1.238 63.230 62.100 -0.180 0.000 1.142 178 T CB -0.581 68.207 68.868 -0.133 0.000 0.868 178 T HN 0.561 nan 8.240 nan 0.000 0.435 179 G N -0.270 108.379 108.800 -0.251 0.000 2.662 179 G HA2 0.464 4.424 3.960 0.000 0.000 0.212 179 G HA3 0.464 4.424 3.960 0.000 0.000 0.212 179 G C 0.823 175.591 174.900 -0.220 0.000 1.141 179 G CA 0.502 45.489 45.100 -0.188 0.000 0.797 179 G HN 0.850 nan 8.290 nan 0.000 0.531 180 G N -0.290 108.229 108.800 -0.469 0.000 2.484 180 G HA2 -0.194 3.766 3.960 0.000 0.000 0.225 180 G HA3 -0.194 3.766 3.960 0.000 0.000 0.225 180 G C -0.323 174.482 174.900 -0.158 0.000 1.250 180 G CA -0.344 44.528 45.100 -0.379 0.000 0.926 180 G HN 0.557 nan 8.290 nan 0.000 0.581 181 L N 3.201 124.503 121.223 0.132 0.000 2.319 181 L HA 0.388 4.728 4.340 0.000 0.000 0.280 181 L C -0.939 175.973 176.870 0.070 0.000 1.099 181 L CA -1.526 53.418 54.840 0.175 0.000 0.828 181 L CB 1.034 43.224 42.059 0.219 0.000 1.150 181 L HN 0.534 nan 8.230 nan 0.000 0.442 182 P HA 0.067 nan 4.420 nan 0.000 0.282 182 P C -0.659 176.641 177.300 0.001 0.000 1.286 182 P CA -0.427 62.682 63.100 0.014 0.000 0.777 182 P CB 0.623 32.332 31.700 0.015 0.000 1.184 183 E N -1.058 119.131 120.200 -0.019 0.000 2.214 183 E HA 0.465 4.815 4.350 0.000 0.000 0.274 183 E C -0.597 175.968 176.600 -0.058 0.000 0.977 183 E CA -0.946 55.431 56.400 -0.038 0.000 0.827 183 E CB 1.568 31.248 29.700 -0.033 0.000 1.130 183 E HN 0.472 nan 8.360 nan 0.000 0.394 184 A N 4.030 126.793 122.820 -0.094 0.000 2.522 184 A HA 0.059 4.379 4.320 0.000 0.000 0.256 184 A C 0.443 177.979 177.584 -0.080 0.000 1.086 184 A CA 0.288 52.249 52.037 -0.127 0.000 0.763 184 A CB 0.088 18.977 19.000 -0.185 0.000 1.024 184 A HN 0.554 nan 8.150 nan 0.000 0.502 185 K N 1.145 121.508 120.400 -0.063 0.000 2.244 185 K HA 0.159 4.479 4.320 0.000 0.000 0.242 185 K C -0.115 176.460 176.600 -0.043 0.000 1.082 185 K CA 0.246 56.509 56.287 -0.040 0.000 0.841 185 K CB 0.177 32.664 32.500 -0.022 0.000 1.129 185 K HN 0.631 nan 8.250 nan 0.000 0.516 186 K N 0.756 121.135 120.400 -0.035 0.000 2.208 186 K HA 0.098 4.418 4.320 0.000 0.000 0.247 186 K C 0.550 177.132 176.600 -0.031 0.000 0.953 186 K CA -0.181 56.086 56.287 -0.034 0.000 0.837 186 K CB 1.467 33.947 32.500 -0.034 0.000 1.131 186 K HN 0.405 nan 8.250 nan 0.000 0.431 187 E N 0.613 120.795 120.200 -0.030 0.000 2.160 187 E HA -0.240 4.110 4.350 0.000 0.000 0.195 187 E C 0.390 176.965 176.600 -0.043 0.000 0.991 187 E CA 1.858 58.240 56.400 -0.031 0.000 0.810 187 E CB 0.058 29.737 29.700 -0.036 0.000 0.742 187 E HN 0.659 nan 8.360 nan 0.000 0.466 188 D N -0.339 120.033 120.400 -0.046 0.000 2.349 188 D HA -0.076 4.564 4.640 0.000 0.000 0.224 188 D C 1.366 177.630 176.300 -0.060 0.000 1.029 188 D CA 0.380 54.348 54.000 -0.053 0.000 0.879 188 D CB 0.103 40.876 40.800 -0.045 0.000 0.906 188 D HN 0.090 nan 8.370 nan 0.000 0.528 189 E N -0.509 119.658 120.200 -0.054 0.000 2.400 189 E HA 0.141 4.491 4.350 0.000 0.000 0.195 189 E C -0.148 176.407 176.600 -0.075 0.000 1.012 189 E CA 0.140 56.505 56.400 -0.057 0.000 0.875 189 E CB 0.398 30.073 29.700 -0.042 0.000 0.859 189 E HN 0.347 nan 8.360 nan 0.000 0.498 190 L N 1.599 122.776 121.223 -0.078 0.000 2.318 190 L HA 0.236 4.576 4.340 0.000 0.000 0.277 190 L C -1.740 175.023 176.870 -0.179 0.000 1.008 190 L CA -1.666 53.112 54.840 -0.104 0.000 0.846 190 L CB 1.344 43.390 42.059 -0.022 0.000 1.220 190 L HN -0.145 nan 8.230 nan 0.000 0.423 191 P HA -0.207 nan 4.420 nan 0.000 0.215 191 P C 0.159 177.170 177.300 -0.482 0.000 1.163 191 P CA 1.489 64.244 63.100 -0.576 0.000 0.894 191 P CB -0.081 30.959 31.700 -1.100 0.000 0.791 192 F N -1.859 118.110 119.950 0.032 0.000 2.378 192 F HA 0.416 4.943 4.527 0.000 0.000 0.325 192 F C 1.203 177.081 175.800 0.130 0.000 1.097 192 F CA -0.869 57.163 58.000 0.054 0.000 1.079 192 F CB 0.122 39.120 39.000 -0.003 0.000 1.240 192 F HN -0.063 nan 8.300 nan 0.000 0.519 193 H N 1.116 120.311 119.070 0.209 0.000 2.708 193 H HA 0.629 5.185 4.556 0.000 0.000 0.320 193 H C -1.812 173.590 175.328 0.123 0.000 0.991 193 H CA -0.646 55.479 56.048 0.128 0.000 1.243 193 H CB 1.418 31.235 29.762 0.092 0.000 1.446 193 H HN 0.496 nan 8.280 nan 0.000 0.502 194 V N 5.976 125.823 119.914 -0.111 0.000 2.555 194 V HA 0.208 4.328 4.120 0.000 0.000 0.302 194 V C -0.139 175.823 176.094 -0.219 0.000 1.038 194 V CA -0.855 61.375 62.300 -0.117 0.000 0.887 194 V CB 1.892 33.781 31.823 0.111 0.000 0.991 194 V HN 0.498 nan 8.190 nan 0.000 0.434 195 V N 3.808 123.602 119.914 -0.200 0.000 2.370 195 V HA 0.703 4.823 4.120 0.000 0.000 0.279 195 V C 0.429 176.485 176.094 -0.063 0.000 1.029 195 V CA -0.320 61.866 62.300 -0.190 0.000 0.870 195 V CB 1.442 33.119 31.823 -0.244 0.000 0.984 195 V HN 0.998 nan 8.190 nan 0.000 0.451 196 A N 5.212 127.992 122.820 -0.066 0.000 2.273 196 A HA 0.685 5.006 4.320 0.000 0.000 0.315 196 A C -0.933 176.551 177.584 -0.166 0.000 1.256 196 A CA -0.442 51.620 52.037 0.042 0.000 0.851 196 A CB 0.205 19.281 19.000 0.128 0.000 1.172 196 A HN 0.717 nan 8.150 nan 0.000 0.508 197 Y N 1.758 121.844 120.300 -0.357 0.000 2.436 197 Y HA 0.139 4.689 4.550 0.000 0.000 0.336 197 Y C 0.722 176.087 175.900 -0.892 0.000 1.049 197 Y CA 0.462 58.164 58.100 -0.664 0.000 1.294 197 Y CB 0.796 38.726 38.460 -0.884 0.000 1.179 197 Y HN 0.712 nan 8.280 nan 0.000 0.520 198 D N 4.025 124.115 120.400 -0.517 0.000 2.402 198 D HA 0.041 4.681 4.640 0.000 0.000 0.235 198 D C -0.488 175.615 176.300 -0.329 0.000 1.226 198 D CA 0.063 53.861 54.000 -0.337 0.000 0.918 198 D CB -0.165 40.554 40.800 -0.136 0.000 1.043 198 D HN 0.320 nan 8.370 nan 0.000 0.506 199 F N 1.468 121.424 119.950 0.009 0.000 2.645 199 F HA 0.353 4.880 4.527 0.000 0.000 0.300 199 F C 1.674 177.460 175.800 -0.023 0.000 1.115 199 F CA -0.230 57.768 58.000 -0.004 0.000 1.355 199 F CB 0.309 39.268 39.000 -0.068 0.000 1.026 199 F HN 0.527 nan 8.300 nan 0.000 0.536 200 G N 0.606 109.458 108.800 0.086 0.000 2.798 200 G HA2 0.170 4.130 3.960 0.000 0.000 0.167 200 G HA3 0.170 4.130 3.960 0.000 0.000 0.167 200 G C -0.106 174.794 174.900 -0.001 0.000 1.082 200 G CA -0.611 44.495 45.100 0.010 0.000 0.905 200 G HN 0.521 nan 8.290 nan 0.000 0.514 201 A N 0.439 123.265 122.820 0.009 0.000 2.425 201 A HA 0.663 4.983 4.320 0.000 0.000 0.249 201 A C 0.709 178.296 177.584 0.006 0.000 1.084 201 A CA 0.275 52.325 52.037 0.022 0.000 0.781 201 A CB 0.470 19.484 19.000 0.024 0.000 1.019 201 A HN 0.501 nan 8.150 nan 0.000 0.490 202 K N 1.334 121.749 120.400 0.026 0.000 2.205 202 K HA 0.212 4.533 4.320 0.000 0.000 0.279 202 K C 0.950 177.508 176.600 -0.070 0.000 1.027 202 K CA -0.402 55.894 56.287 0.015 0.000 0.932 202 K CB 1.050 33.592 32.500 0.069 0.000 1.032 202 K HN 0.715 nan 8.250 nan 0.000 0.466 203 R N 1.371 121.816 120.500 -0.091 0.000 2.133 203 R HA -0.249 4.092 4.340 0.000 0.000 0.247 203 R C 1.609 177.792 176.300 -0.195 0.000 1.151 203 R CA 1.741 57.708 56.100 -0.222 0.000 0.971 203 R CB -0.301 29.981 30.300 -0.030 0.000 0.866 203 R HN 0.547 nan 8.270 nan 0.000 0.447 204 N N 0.686 119.350 118.700 -0.060 0.000 2.244 204 N HA -0.063 4.677 4.740 0.000 0.000 0.183 204 N C 1.548 177.017 175.510 -0.068 0.000 1.016 204 N CA 0.903 53.936 53.050 -0.029 0.000 0.866 204 N CB 0.029 38.529 38.487 0.021 0.000 0.980 204 N HN 0.170 nan 8.380 nan 0.000 0.430 205 I N 0.118 120.654 120.570 -0.055 0.000 2.286 205 I HA -0.268 3.902 4.170 0.000 0.000 0.248 205 I C 1.727 177.693 176.117 -0.252 0.000 1.115 205 I CA 0.873 62.148 61.300 -0.043 0.000 1.392 205 I CB -0.471 37.521 38.000 -0.013 0.000 1.065 205 I HN 0.185 nan 8.210 nan 0.000 0.418 206 L N 0.406 121.401 121.223 -0.379 0.000 1.988 206 L HA -0.168 4.172 4.340 0.000 0.000 0.207 206 L C 2.782 179.463 176.870 -0.315 0.000 1.071 206 L CA 1.451 55.941 54.840 -0.584 0.000 0.744 206 L CB -0.839 40.406 42.059 -1.356 0.000 0.893 206 L HN 0.100 nan 8.230 nan 0.000 0.433 207 R N -0.163 120.241 120.500 -0.160 0.000 2.117 207 R HA -0.170 4.170 4.340 0.000 0.000 0.243 207 R C 2.287 178.565 176.300 -0.036 0.000 1.143 207 R CA 1.630 57.791 56.100 0.101 0.000 0.968 207 R CB -0.362 30.031 30.300 0.155 0.000 0.863 207 R HN 0.373 nan 8.270 nan 0.000 0.444 208 M N -0.030 119.444 119.600 -0.210 0.000 2.349 208 M HA -0.074 4.406 4.480 0.000 0.000 0.266 208 M C 1.891 177.894 176.300 -0.495 0.000 1.076 208 M CA 1.178 56.230 55.300 -0.413 0.000 1.126 208 M CB 0.076 32.296 32.600 -0.633 0.000 1.392 208 M HN 0.136 nan 8.290 nan 0.000 0.440 209 L N -1.137 119.859 121.223 -0.377 0.000 2.131 209 L HA -0.110 4.230 4.340 0.000 0.000 0.206 209 L C 2.352 179.202 176.870 -0.034 0.000 1.087 209 L CA 0.516 55.242 54.840 -0.191 0.000 0.767 209 L CB -0.500 41.502 42.059 -0.094 0.000 0.917 209 L HN 0.045 nan 8.230 nan 0.000 0.441 210 V N -0.074 119.850 119.914 0.017 0.000 2.407 210 V HA -0.300 3.820 4.120 0.000 0.000 0.248 210 V C 2.009 178.133 176.094 0.050 0.000 1.055 210 V CA 1.838 64.196 62.300 0.098 0.000 1.049 210 V CB -0.469 31.476 31.823 0.203 0.000 0.662 210 V HN 0.439 nan 8.190 nan 0.000 0.455 211 D N -0.033 120.368 120.400 0.002 0.000 2.218 211 D HA -0.120 4.521 4.640 0.000 0.000 0.204 211 D C 2.177 178.476 176.300 -0.002 0.000 0.976 211 D CA 1.006 54.999 54.000 -0.012 0.000 0.853 211 D CB -0.182 40.584 40.800 -0.058 0.000 0.939 211 D HN 0.447 nan 8.370 nan 0.000 0.481 212 R N -0.586 119.916 120.500 0.002 0.000 2.334 212 R HA 0.273 4.613 4.340 0.000 0.000 0.220 212 R C 0.956 177.356 176.300 0.167 0.000 0.917 212 R CA 0.435 56.572 56.100 0.063 0.000 1.073 212 R CB 0.564 30.884 30.300 0.033 0.000 1.056 212 R HN 0.040 nan 8.270 nan 0.000 0.506 213 G N 0.989 109.855 108.800 0.110 0.000 2.203 213 G HA2 -0.244 3.716 3.960 0.000 0.000 0.231 213 G HA3 -0.244 3.716 3.960 0.000 0.000 0.231 213 G C -0.171 174.814 174.900 0.142 0.000 1.058 213 G CA -0.509 44.633 45.100 0.070 0.000 0.781 213 G HN 0.329 nan 8.290 nan 0.000 0.496 214 C N 0.577 119.978 119.300 0.168 0.000 2.281 214 C HA 0.693 5.154 4.460 0.000 0.000 0.325 214 C C 0.919 176.012 174.990 0.172 0.000 1.282 214 C CA -0.975 58.165 59.018 0.203 0.000 1.640 214 C CB 0.769 28.619 27.740 0.183 0.000 2.288 214 C HN 0.693 nan 8.230 nan 0.000 0.507 215 R N 4.065 124.677 120.500 0.186 0.000 2.265 215 R HA 0.648 4.988 4.340 0.000 0.000 0.314 215 R C -1.285 175.171 176.300 0.259 0.000 1.053 215 R CA -0.216 56.000 56.100 0.193 0.000 0.931 215 R CB 0.392 30.783 30.300 0.152 0.000 1.024 215 R HN 0.762 nan 8.270 nan 0.000 0.457 216 L N 3.411 124.779 121.223 0.242 0.000 2.334 216 L HA 0.460 4.800 4.340 0.000 0.000 0.276 216 L C -0.390 176.578 176.870 0.164 0.000 1.014 216 L CA -0.919 54.038 54.840 0.195 0.000 0.815 216 L CB 2.409 44.577 42.059 0.182 0.000 1.268 216 L HN 0.704 nan 8.230 nan 0.000 0.428 217 T N 3.338 117.937 114.554 0.074 0.000 2.833 217 T HA 0.492 4.842 4.350 0.000 0.000 0.297 217 T C -0.296 174.313 174.700 -0.151 0.000 1.015 217 T CA -0.419 61.684 62.100 0.005 0.000 0.963 217 T CB 0.981 69.908 68.868 0.098 0.000 0.955 217 T HN 0.125 nan 8.240 nan 0.000 0.449 218 I N 4.993 125.375 120.570 -0.313 0.000 2.304 218 I HA 0.369 4.539 4.170 0.000 0.000 0.291 218 I C 0.611 176.483 176.117 -0.409 0.000 1.018 218 I CA -1.285 59.736 61.300 -0.464 0.000 1.260 218 I CB 0.160 37.604 38.000 -0.927 0.000 1.390 218 I HN 0.430 nan 8.210 nan 0.000 0.475 219 V N 5.586 125.294 119.914 -0.345 0.000 2.994 219 V HA 0.757 4.878 4.120 0.000 0.000 0.318 219 V C -2.651 173.303 176.094 -0.233 0.000 1.085 219 V CA -2.520 59.608 62.300 -0.286 0.000 0.998 219 V CB 1.666 33.243 31.823 -0.410 0.000 1.063 219 V HN 0.419 nan 8.190 nan 0.000 0.447 220 P HA 0.289 nan 4.420 nan 0.000 0.276 220 P C 0.759 178.053 177.300 -0.009 0.000 1.230 220 P CA 0.436 63.508 63.100 -0.047 0.000 0.776 220 P CB 1.244 32.937 31.700 -0.011 0.000 0.888 221 A N 3.948 126.813 122.820 0.075 0.000 1.954 221 A HA -0.296 4.024 4.320 0.000 0.000 0.222 221 A C 1.611 179.468 177.584 0.454 0.000 1.199 221 A CA 1.962 54.202 52.037 0.339 0.000 0.657 221 A CB -1.310 17.956 19.000 0.443 0.000 0.823 221 A HN 0.654 nan 8.150 nan 0.000 0.463 222 Q N -0.037 119.809 119.800 0.076 0.000 2.253 222 Q HA 0.110 4.450 4.340 0.000 0.000 0.210 222 Q C -0.378 175.691 176.000 0.116 0.000 0.907 222 Q CA 0.022 55.781 55.803 -0.074 0.000 0.948 222 Q CB 0.023 28.531 28.738 -0.384 0.000 1.033 222 Q HN 0.542 nan 8.270 nan 0.000 0.471 223 T N 1.054 115.748 114.554 0.233 0.000 2.884 223 T HA 0.159 4.509 4.350 0.000 0.000 0.298 223 T C 0.393 175.285 174.700 0.320 0.000 0.998 223 T CA -0.447 61.750 62.100 0.161 0.000 1.124 223 T CB 1.012 69.841 68.868 -0.065 0.000 0.931 223 T HN 0.305 nan 8.240 nan 0.000 0.531 224 S N 2.067 117.884 115.700 0.195 0.000 2.585 224 S HA 0.439 4.909 4.470 0.000 0.000 0.273 224 S C 1.638 176.382 174.600 0.240 0.000 1.339 224 S CA -0.467 57.840 58.200 0.178 0.000 1.028 224 S CB 0.924 64.181 63.200 0.094 0.000 0.906 224 S HN 0.777 nan 8.310 nan 0.000 0.528 225 A N 1.682 124.571 122.820 0.115 0.000 1.877 225 A HA -0.064 4.256 4.320 0.000 0.000 0.216 225 A C 2.058 179.769 177.584 0.212 0.000 1.186 225 A CA 1.770 53.853 52.037 0.078 0.000 0.620 225 A CB -1.318 17.359 19.000 -0.538 0.000 0.822 225 A HN 0.906 nan 8.150 nan 0.000 0.443 226 E N 0.212 120.469 120.200 0.095 0.000 2.086 226 E HA -0.217 4.133 4.350 0.000 0.000 0.200 226 E C 1.547 178.217 176.600 0.116 0.000 1.012 226 E CA 1.695 58.151 56.400 0.094 0.000 0.812 226 E CB -0.294 29.439 29.700 0.055 0.000 0.743 226 E HN 0.547 nan 8.360 nan 0.000 0.453 227 D N -1.077 119.391 120.400 0.113 0.000 2.310 227 D HA -0.073 4.567 4.640 0.000 0.000 0.212 227 D C 1.608 177.970 176.300 0.102 0.000 0.965 227 D CA 0.334 54.390 54.000 0.093 0.000 0.879 227 D CB 0.204 41.047 40.800 0.072 0.000 0.921 227 D HN 0.029 nan 8.370 nan 0.000 0.510 228 V N -0.072 119.944 119.914 0.170 0.000 2.492 228 V HA -0.044 4.076 4.120 0.000 0.000 0.241 228 V C 2.380 178.563 176.094 0.148 0.000 1.041 228 V CA 0.529 62.920 62.300 0.152 0.000 1.057 228 V CB -0.059 31.913 31.823 0.249 0.000 0.711 228 V HN 0.175 nan 8.190 nan 0.000 0.468 229 L N -0.028 121.334 121.223 0.232 0.000 2.129 229 L HA -0.228 4.112 4.340 0.000 0.000 0.212 229 L C 2.331 179.282 176.870 0.134 0.000 1.087 229 L CA 1.578 56.533 54.840 0.192 0.000 0.757 229 L CB -0.623 41.566 42.059 0.217 0.000 0.896 229 L HN 0.274 nan 8.230 nan 0.000 0.434 230 K N -0.086 120.385 120.400 0.118 0.000 2.585 230 K HA -0.066 4.254 4.320 0.000 0.000 0.194 230 K C 1.592 178.248 176.600 0.093 0.000 1.037 230 K CA 0.647 56.990 56.287 0.093 0.000 0.964 230 K CB 0.105 32.652 32.500 0.078 0.000 0.787 230 K HN 0.366 nan 8.250 nan 0.000 0.488 231 M N -0.660 119.004 119.600 0.108 0.000 2.308 231 M HA 0.059 4.539 4.480 0.000 0.000 0.269 231 M C -0.619 175.787 176.300 0.177 0.000 1.040 231 M CA -0.032 55.350 55.300 0.138 0.000 1.024 231 M CB 0.310 32.994 32.600 0.140 0.000 1.465 231 M HN 0.037 nan 8.290 nan 0.000 0.517 232 N N 1.544 120.331 118.700 0.145 0.000 2.556 232 N HA -0.118 4.622 4.740 0.000 0.000 0.288 232 N C -2.826 172.808 175.510 0.206 0.000 1.226 232 N CA 0.050 53.197 53.050 0.162 0.000 0.719 232 N CB -0.767 37.804 38.487 0.139 0.000 0.923 232 N HN 0.176 nan 8.380 nan 0.000 0.544 233 P HA 0.248 nan 4.420 nan 0.000 0.293 233 P C -0.004 177.362 177.300 0.109 0.000 1.291 233 P CA -0.512 62.608 63.100 0.035 0.000 0.867 233 P CB 1.024 32.642 31.700 -0.137 0.000 1.074 234 D N 0.510 120.980 120.400 0.116 0.000 2.224 234 D HA 0.053 4.694 4.640 0.000 0.000 0.205 234 D C 0.958 177.258 176.300 -0.001 0.000 0.965 234 D CA 1.370 55.474 54.000 0.174 0.000 0.852 234 D CB 0.275 41.195 40.800 0.201 0.000 0.947 234 D HN 0.573 nan 8.370 nan 0.000 0.494 235 G N -0.206 108.559 108.800 -0.059 0.000 2.579 235 G HA2 0.481 4.441 3.960 0.000 0.000 0.292 235 G HA3 0.481 4.441 3.960 0.000 0.000 0.292 235 G C -1.757 173.177 174.900 0.056 0.000 1.484 235 G CA -0.776 44.301 45.100 -0.038 0.000 0.813 235 G HN -0.047 nan 8.290 nan 0.000 0.515 236 I N 0.390 121.022 120.570 0.103 0.000 2.433 236 I HA 0.586 4.756 4.170 0.000 0.000 0.292 236 I C -0.956 175.267 176.117 0.175 0.000 1.001 236 I CA -0.770 60.542 61.300 0.020 0.000 1.119 236 I CB 2.010 39.819 38.000 -0.318 0.000 1.289 236 I HN 0.418 nan 8.210 nan 0.000 0.438 237 F N 6.793 126.741 119.950 -0.004 0.000 2.449 237 F HA 0.629 5.156 4.527 0.000 0.000 0.342 237 F C -1.114 174.624 175.800 -0.103 0.000 1.127 237 F CA -0.790 57.143 58.000 -0.112 0.000 0.975 237 F CB 1.073 40.043 39.000 -0.050 0.000 1.146 237 F HN 0.219 nan 8.300 nan 0.000 0.444 238 L N 6.817 127.349 121.223 -1.152 0.000 2.270 238 L HA 0.321 4.661 4.340 0.000 0.000 0.286 238 L C 0.669 176.823 176.870 -1.194 0.000 1.059 238 L CA -0.616 53.758 54.840 -0.776 0.000 0.839 238 L CB 0.628 42.442 42.059 -0.409 0.000 1.221 238 L HN 0.790 nan 8.230 nan 0.000 0.431 239 S N 3.486 118.718 115.700 -0.779 0.000 2.641 239 S HA 0.132 4.603 4.470 0.000 0.000 0.251 239 S C 0.193 174.738 174.600 -0.091 0.000 1.332 239 S CA -0.594 57.374 58.200 -0.386 0.000 0.968 239 S CB 0.603 63.763 63.200 -0.067 0.000 0.987 239 S HN 0.752 nan 8.310 nan 0.000 0.587 240 N N 0.128 118.815 118.700 -0.022 0.000 2.476 240 N HA 0.659 5.399 4.740 0.000 0.000 0.276 240 N C -0.075 175.465 175.510 0.050 0.000 1.204 240 N CA -0.223 52.812 53.050 -0.024 0.000 0.974 240 N CB 1.172 39.668 38.487 0.016 0.000 1.204 240 N HN 1.050 nan 8.380 nan 0.000 0.543 241 G N -0.745 108.064 108.800 0.015 0.000 2.368 241 G HA2 0.369 4.329 3.960 0.000 0.000 0.293 241 G HA3 0.369 4.329 3.960 0.000 0.000 0.293 241 G C -3.344 171.547 174.900 -0.015 0.000 1.467 241 G CA -0.834 44.278 45.100 0.019 0.000 0.804 241 G HN 0.492 nan 8.290 nan 0.000 0.535 242 P HA 0.546 nan 4.420 nan 0.000 0.277 242 P C 1.035 178.346 177.300 0.019 0.000 1.271 242 P CA 1.143 64.256 63.100 0.021 0.000 0.795 242 P CB 0.746 32.478 31.700 0.052 0.000 1.101 243 G N -0.092 108.757 108.800 0.081 0.000 2.641 243 G HA2 -0.200 3.760 3.960 0.000 0.000 0.254 243 G HA3 -0.200 3.760 3.960 0.000 0.000 0.254 243 G C -0.691 174.097 174.900 -0.187 0.000 1.315 243 G CA -0.008 45.129 45.100 0.061 0.000 0.907 243 G HN 0.723 nan 8.290 nan 0.000 0.572 244 D N 0.720 120.865 120.400 -0.425 0.000 2.304 244 D HA 0.467 5.107 4.640 0.000 0.000 0.250 244 D C -0.440 175.459 176.300 -0.668 0.000 1.107 244 D CA -1.678 51.689 54.000 -1.055 0.000 0.885 244 D CB 1.505 41.898 40.800 -0.679 0.000 1.192 244 D HN 0.058 nan 8.370 nan 0.000 0.436 245 P HA 0.042 nan 4.420 nan 0.000 0.222 245 P C 1.018 178.049 177.300 -0.449 0.000 1.157 245 P CA 0.522 63.309 63.100 -0.520 0.000 0.816 245 P CB 0.149 31.562 31.700 -0.479 0.000 0.813 246 A N 1.951 124.522 122.820 -0.415 0.000 1.903 246 A HA -0.141 4.179 4.320 0.000 0.000 0.219 246 A C -0.225 177.197 177.584 -0.271 0.000 1.191 246 A CA 2.198 54.054 52.037 -0.303 0.000 0.638 246 A CB -2.425 16.438 19.000 -0.229 0.000 0.823 246 A HN 0.260 nan 8.150 nan 0.000 0.451 247 P HA 0.094 nan 4.420 nan 0.000 0.249 247 P C -0.376 176.775 177.300 -0.248 0.000 1.241 247 P CA 0.244 63.227 63.100 -0.195 0.000 0.781 247 P CB -0.604 31.017 31.700 -0.132 0.000 1.088 248 C N 2.247 121.297 119.300 -0.417 0.000 2.560 248 C HA 0.094 4.554 4.460 0.000 0.000 0.506 248 C C 1.885 176.325 174.990 -0.918 0.000 1.116 248 C CA -0.654 57.891 59.018 -0.790 0.000 1.425 248 C CB -1.493 25.771 27.740 -0.793 0.000 1.543 248 C HN 0.354 nan 8.230 nan 0.000 0.586 249 D N 1.649 121.707 120.400 -0.569 0.000 2.133 249 D HA -0.306 4.334 4.640 0.000 0.000 0.192 249 D C 1.479 177.579 176.300 -0.334 0.000 1.001 249 D CA 1.993 55.788 54.000 -0.341 0.000 0.844 249 D CB -0.760 39.961 40.800 -0.133 0.000 0.944 249 D HN 0.668 nan 8.370 nan 0.000 0.447 250 Y N 0.004 120.256 120.300 -0.080 0.000 2.256 250 Y HA 0.125 4.675 4.550 0.000 0.000 0.288 250 Y C 2.612 178.465 175.900 -0.078 0.000 1.155 250 Y CA 0.917 58.985 58.100 -0.053 0.000 1.203 250 Y CB -0.971 37.491 38.460 0.003 0.000 0.980 250 Y HN 0.139 nan 8.280 nan 0.000 0.530 251 A N 1.090 123.659 122.820 -0.418 0.000 1.887 251 A HA 0.060 4.380 4.320 0.000 0.000 0.212 251 A C 2.163 179.545 177.584 -0.337 0.000 1.198 251 A CA 1.097 52.956 52.037 -0.296 0.000 0.628 251 A CB -0.962 17.757 19.000 -0.468 0.000 0.847 251 A HN 0.473 nan 8.150 nan 0.000 0.449 252 I N -0.034 120.303 120.570 -0.388 0.000 2.264 252 I HA -0.244 3.926 4.170 0.000 0.000 0.248 252 I C 2.523 178.497 176.117 -0.238 0.000 1.111 252 I CA 1.690 62.806 61.300 -0.307 0.000 1.382 252 I CB -0.483 37.336 38.000 -0.302 0.000 1.060 252 I HN 0.233 nan 8.210 nan 0.000 0.418 253 T N 0.488 114.912 114.554 -0.216 0.000 2.701 253 T HA -0.100 4.250 4.350 0.000 0.000 0.263 253 T C 2.109 176.670 174.700 -0.231 0.000 1.040 253 T CA 1.466 63.460 62.100 -0.176 0.000 1.147 253 T CB -0.309 68.489 68.868 -0.117 0.000 0.865 253 T HN 0.466 nan 8.240 nan 0.000 0.426 254 A N 0.821 123.493 122.820 -0.247 0.000 1.940 254 A HA -0.058 4.262 4.320 0.000 0.000 0.219 254 A C 2.230 179.357 177.584 -0.762 0.000 1.176 254 A CA 1.378 53.152 52.037 -0.439 0.000 0.631 254 A CB -0.817 18.047 19.000 -0.227 0.000 0.814 254 A HN 0.491 nan 8.150 nan 0.000 0.446 255 I N -0.782 119.562 120.570 -0.377 0.000 2.315 255 I HA -0.282 3.888 4.170 0.000 0.000 0.248 255 I C 2.661 178.671 176.117 -0.178 0.000 1.117 255 I CA 1.492 62.706 61.300 -0.144 0.000 1.404 255 I CB -0.278 37.666 38.000 -0.094 0.000 1.071 255 I HN 0.389 nan 8.210 nan 0.000 0.419 256 Q N 0.241 119.914 119.800 -0.212 0.000 2.152 256 Q HA -0.296 4.044 4.340 0.000 0.000 0.206 256 Q C 2.093 178.003 176.000 -0.150 0.000 0.985 256 Q CA 1.769 57.480 55.803 -0.154 0.000 0.863 256 Q CB 0.038 28.686 28.738 -0.149 0.000 0.904 256 Q HN 0.252 nan 8.270 nan 0.000 0.422 257 K N -0.166 120.070 120.400 -0.273 0.000 1.973 257 K HA -0.136 4.184 4.320 0.000 0.000 0.212 257 K C 1.606 178.118 176.600 -0.147 0.000 1.047 257 K CA 1.515 57.635 56.287 -0.279 0.000 0.937 257 K CB -0.510 31.672 32.500 -0.530 0.000 0.721 257 K HN 0.119 nan 8.250 nan 0.000 0.440 258 F N 1.054 121.002 119.950 -0.003 0.000 2.184 258 F HA -0.163 4.364 4.527 0.000 0.000 0.301 258 F C 1.833 177.626 175.800 -0.011 0.000 1.076 258 F CA 0.935 58.935 58.000 -0.001 0.000 1.295 258 F CB -0.878 38.120 39.000 -0.003 0.000 1.026 258 F HN -0.016 nan 8.300 nan 0.000 0.494 259 L N -0.570 120.731 121.223 0.130 0.000 2.362 259 L HA -0.143 4.197 4.340 0.000 0.000 0.219 259 L C 2.061 178.962 176.870 0.051 0.000 1.134 259 L CA 1.057 55.939 54.840 0.069 0.000 0.807 259 L CB -0.596 41.476 42.059 0.022 0.000 0.927 259 L HN 0.232 nan 8.230 nan 0.000 0.447 260 E N -0.515 119.712 120.200 0.045 0.000 2.170 260 E HA -0.070 4.280 4.350 0.000 0.000 0.191 260 E C 1.215 177.854 176.600 0.064 0.000 0.981 260 E CA 0.666 57.089 56.400 0.039 0.000 0.830 260 E CB 0.272 29.982 29.700 0.017 0.000 0.775 260 E HN 0.441 nan 8.360 nan 0.000 0.470 261 T N -1.428 113.182 114.554 0.093 0.000 2.770 261 T HA 0.059 4.409 4.350 0.000 0.000 0.281 261 T C 0.600 175.352 174.700 0.086 0.000 0.981 261 T CA -0.567 61.597 62.100 0.106 0.000 0.955 261 T CB 1.089 70.040 68.868 0.139 0.000 1.060 261 T HN -0.229 nan 8.240 nan 0.000 0.531 262 D N -0.016 120.443 120.400 0.098 0.000 2.369 262 D HA 0.257 4.897 4.640 0.000 0.000 0.211 262 D C 0.477 176.701 176.300 -0.126 0.000 1.077 262 D CA -0.050 54.005 54.000 0.090 0.000 0.842 262 D CB 0.120 41.045 40.800 0.208 0.000 0.947 262 D HN 0.541 nan 8.370 nan 0.000 0.509 263 I N 2.738 123.134 120.570 -0.289 0.000 2.648 263 I HA 0.046 4.217 4.170 0.000 0.000 0.284 263 I C -2.106 173.783 176.117 -0.380 0.000 1.153 263 I CA -1.378 59.502 61.300 -0.701 0.000 1.426 263 I CB 0.234 38.014 38.000 -0.366 0.000 1.381 263 I HN -0.364 nan 8.210 nan 0.000 0.571 264 P HA 0.113 nan 4.420 nan 0.000 0.271 264 P C -0.759 176.626 177.300 0.142 0.000 1.233 264 P CA 0.067 63.120 63.100 -0.078 0.000 0.764 264 P CB 0.554 32.190 31.700 -0.107 0.000 0.825 265 V N 5.290 125.313 119.914 0.182 0.000 2.540 265 V HA 0.542 4.662 4.120 0.000 0.000 0.302 265 V C -0.588 175.581 176.094 0.126 0.000 1.035 265 V CA -0.507 61.874 62.300 0.135 0.000 0.873 265 V CB 1.482 33.318 31.823 0.023 0.000 0.992 265 V HN 0.371 nan 8.190 nan 0.000 0.428 266 F N 3.217 122.969 119.950 -0.329 0.000 2.557 266 F HA 0.863 5.390 4.527 0.000 0.000 0.316 266 F C 0.166 175.627 175.800 -0.565 0.000 1.141 266 F CA -0.584 56.995 58.000 -0.701 0.000 0.922 266 F CB 1.868 40.033 39.000 -1.392 0.000 1.194 266 F HN 0.621 nan 8.300 nan 0.000 0.443 267 G N 5.976 114.155 108.800 -1.036 0.000 2.482 267 G HA2 0.684 4.644 3.960 0.000 0.000 0.317 267 G HA3 0.684 4.644 3.960 0.000 0.000 0.317 267 G C -1.821 172.476 174.900 -1.006 0.000 1.241 267 G CA -0.779 43.726 45.100 -0.991 0.000 0.967 267 G HN 0.680 nan 8.290 nan 0.000 0.482 268 I N 1.693 121.797 120.570 -0.778 0.000 2.447 268 I HA 0.369 4.539 4.170 0.000 0.000 0.287 268 I C 0.821 176.659 176.117 -0.465 0.000 1.023 268 I CA 0.003 60.960 61.300 -0.571 0.000 1.083 268 I CB 1.852 39.593 38.000 -0.431 0.000 1.245 268 I HN 0.892 nan 8.210 nan 0.000 0.434 269 S N 4.609 120.027 115.700 -0.470 0.000 4.151 269 S HA -0.316 4.154 4.470 0.000 0.000 0.617 269 S C 1.075 175.529 174.600 -0.243 0.000 1.878 269 S CA 1.633 59.591 58.200 -0.403 0.000 4.245 269 S CB -1.011 61.952 63.200 -0.395 0.000 0.205 269 S HN 0.698 nan 8.310 nan 0.000 0.468 270 L N 2.851 123.939 121.223 -0.226 0.000 2.013 270 L HA 0.108 4.448 4.340 0.000 0.000 0.212 270 L C 2.660 179.326 176.870 -0.340 0.000 1.073 270 L CA 3.246 57.934 54.840 -0.254 0.000 0.753 270 L CB -1.369 40.551 42.059 -0.231 0.000 0.890 270 L HN 0.800 nan 8.230 nan 0.000 0.432 271 G N -1.925 106.677 108.800 -0.331 0.000 2.469 271 G HA2 -0.424 3.537 3.960 0.000 0.000 0.219 271 G HA3 -0.424 3.537 3.960 0.000 0.000 0.219 271 G C 1.500 176.179 174.900 -0.368 0.000 1.150 271 G CA 1.181 46.052 45.100 -0.383 0.000 0.763 271 G HN 0.690 nan 8.290 nan 0.000 0.561 272 H N 0.472 119.286 119.070 -0.426 0.000 2.319 272 H HA -0.085 4.471 4.556 0.000 0.000 0.299 272 H C 2.565 177.713 175.328 -0.300 0.000 1.092 272 H CA 2.308 58.139 56.048 -0.361 0.000 1.302 272 H CB -0.218 29.323 29.762 -0.370 0.000 1.373 272 H HN 0.444 nan 8.280 nan 0.000 0.497 273 Q N -0.049 119.503 119.800 -0.414 0.000 2.119 273 Q HA -0.060 4.280 4.340 0.000 0.000 0.201 273 Q C 2.583 178.335 176.000 -0.413 0.000 0.972 273 Q CA 1.539 57.079 55.803 -0.438 0.000 0.847 273 Q CB 0.036 28.601 28.738 -0.288 0.000 0.903 273 Q HN 0.494 nan 8.270 nan 0.000 0.433 274 L N 0.102 121.071 121.223 -0.423 0.000 2.056 274 L HA -0.182 4.158 4.340 0.000 0.000 0.207 274 L C 2.327 178.991 176.870 -0.344 0.000 1.078 274 L CA 0.478 55.063 54.840 -0.426 0.000 0.749 274 L CB -0.488 41.238 42.059 -0.556 0.000 0.901 274 L HN 0.274 nan 8.230 nan 0.000 0.433 275 L N 0.506 121.533 121.223 -0.327 0.000 2.042 275 L HA -0.173 4.168 4.340 0.000 0.000 0.210 275 L C 2.597 179.323 176.870 -0.240 0.000 1.076 275 L CA 2.111 56.798 54.840 -0.254 0.000 0.749 275 L CB -0.784 41.120 42.059 -0.258 0.000 0.893 275 L HN 0.144 nan 8.230 nan 0.000 0.432 276 A N -0.622 122.011 122.820 -0.312 0.000 1.930 276 A HA -0.124 4.196 4.320 0.000 0.000 0.217 276 A C 2.270 179.727 177.584 -0.213 0.000 1.175 276 A CA 1.794 53.671 52.037 -0.268 0.000 0.627 276 A CB -0.828 17.963 19.000 -0.349 0.000 0.815 276 A HN 0.515 nan 8.150 nan 0.000 0.443 277 L N -0.669 120.408 121.223 -0.243 0.000 2.017 277 L HA -0.210 4.130 4.340 0.000 0.000 0.208 277 L C 2.993 179.752 176.870 -0.185 0.000 1.073 277 L CA 1.200 55.911 54.840 -0.216 0.000 0.745 277 L CB -0.521 41.383 42.059 -0.257 0.000 0.894 277 L HN 0.417 nan 8.230 nan 0.000 0.432 278 A N -1.177 121.526 122.820 -0.195 0.000 2.178 278 A HA -0.122 4.198 4.320 0.000 0.000 0.218 278 A C 2.157 179.670 177.584 -0.118 0.000 1.157 278 A CA 1.713 53.655 52.037 -0.159 0.000 0.689 278 A CB -0.339 18.566 19.000 -0.159 0.000 0.787 278 A HN 0.425 nan 8.150 nan 0.000 0.465 279 S N -1.924 113.707 115.700 -0.115 0.000 2.539 279 S HA 0.410 4.880 4.470 0.000 0.000 0.221 279 S C 1.225 175.780 174.600 -0.076 0.000 0.987 279 S CA 0.513 58.665 58.200 -0.081 0.000 0.929 279 S CB 0.448 63.607 63.200 -0.068 0.000 0.832 279 S HN 1.574 nan 8.310 nan 0.000 0.492 280 G N 1.464 110.208 108.800 -0.093 0.000 2.141 280 G HA2 -0.143 3.817 3.960 0.000 0.000 0.242 280 G HA3 -0.143 3.817 3.960 0.000 0.000 0.242 280 G C 0.181 175.032 174.900 -0.080 0.000 0.982 280 G CA -0.058 44.993 45.100 -0.082 0.000 0.662 280 G HN 0.813 nan 8.290 nan 0.000 0.527 281 A N -0.441 122.320 122.820 -0.098 0.000 2.246 281 A HA 0.801 5.121 4.320 0.000 0.000 0.291 281 A C 0.519 178.043 177.584 -0.100 0.000 1.103 281 A CA -0.106 51.876 52.037 -0.092 0.000 0.844 281 A CB 0.712 19.647 19.000 -0.109 0.000 1.136 281 A HN 0.309 nan 8.150 nan 0.000 0.500 282 K N 0.114 120.463 120.400 -0.084 0.000 2.267 282 K HA 0.572 4.892 4.320 0.000 0.000 0.246 282 K C -0.684 175.871 176.600 -0.075 0.000 0.954 282 K CA -0.395 55.845 56.287 -0.078 0.000 0.824 282 K CB 1.928 34.395 32.500 -0.055 0.000 1.167 282 K HN 0.857 nan 8.250 nan 0.000 0.431 283 T N -2.112 112.401 114.554 -0.068 0.000 2.885 283 T HA 0.653 5.003 4.350 0.000 0.000 0.285 283 T C -0.110 174.608 174.700 0.030 0.000 1.019 283 T CA -0.788 61.292 62.100 -0.032 0.000 1.010 283 T CB 1.328 70.155 68.868 -0.068 0.000 1.022 283 T HN 0.393 nan 8.240 nan 0.000 0.466 284 V N -0.695 119.266 119.914 0.078 0.000 2.962 284 V HA 0.734 4.854 4.120 0.000 0.000 0.313 284 V C -0.552 175.596 176.094 0.090 0.000 1.099 284 V CA -1.358 60.986 62.300 0.074 0.000 0.971 284 V CB 1.817 33.639 31.823 -0.002 0.000 1.028 284 V HN 1.171 nan 8.190 nan 0.000 0.430 285 K N 3.322 123.695 120.400 -0.045 0.000 2.201 285 K HA 0.624 4.944 4.320 0.000 0.000 0.278 285 K C -0.158 176.236 176.600 -0.344 0.000 1.027 285 K CA -0.614 55.387 56.287 -0.478 0.000 0.909 285 K CB 1.153 33.280 32.500 -0.622 0.000 1.062 285 K HN 0.844 nan 8.250 nan 0.000 0.465 286 M N 3.155 122.508 119.600 -0.412 0.000 2.202 286 M HA 0.105 4.585 4.480 0.000 0.000 0.316 286 M C 1.456 177.589 176.300 -0.278 0.000 1.138 286 M CA -0.078 55.017 55.300 -0.341 0.000 1.151 286 M CB 0.721 33.038 32.600 -0.472 0.000 1.422 286 M HN 0.640 nan 8.290 nan 0.000 0.471 287 K N 1.188 121.453 120.400 -0.225 0.000 2.020 287 K HA -0.187 4.133 4.320 0.000 0.000 0.212 287 K C 0.950 177.572 176.600 0.037 0.000 1.050 287 K CA 2.341 58.582 56.287 -0.076 0.000 0.929 287 K CB 0.030 32.524 32.500 -0.010 0.000 0.714 287 K HN 0.745 nan 8.250 nan 0.000 0.443 288 F N -3.081 116.838 119.950 -0.053 0.000 2.975 288 F HA 0.436 4.963 4.527 0.000 0.000 0.366 288 F C 0.410 176.179 175.800 -0.052 0.000 1.071 288 F CA -0.102 57.889 58.000 -0.014 0.000 1.102 288 F CB 0.222 39.280 39.000 0.098 0.000 1.176 288 F HN 0.185 nan 8.300 nan 0.000 0.545 289 G N 1.348 109.855 108.800 -0.489 0.000 2.693 289 G HA2 -0.190 3.771 3.960 0.000 0.000 0.226 289 G HA3 -0.190 3.771 3.960 0.000 0.000 0.226 289 G C -1.155 173.381 174.900 -0.607 0.000 1.354 289 G CA -0.271 44.445 45.100 -0.641 0.000 0.873 289 G HN 0.781 nan 8.290 nan 0.000 0.562 290 H N 0.272 118.783 119.070 -0.931 0.000 2.587 290 H HA 0.587 5.143 4.556 0.000 0.000 0.325 290 H C -0.805 174.088 175.328 -0.725 0.000 1.012 290 H CA -0.606 55.071 56.048 -0.618 0.000 1.213 290 H CB 1.212 30.627 29.762 -0.579 0.000 1.431 290 H HN 0.612 nan 8.280 nan 0.000 0.492 291 H N 2.164 121.281 119.070 0.079 0.000 3.177 291 H HA 0.531 5.087 4.556 0.000 0.000 0.314 291 H C -0.017 175.381 175.328 0.117 0.000 1.059 291 H CA -0.609 55.489 56.048 0.084 0.000 1.515 291 H CB 1.624 31.424 29.762 0.062 0.000 1.672 291 H HN 0.944 nan 8.280 nan 0.000 0.514 292 G N 0.059 109.000 108.800 0.235 0.000 2.320 292 G HA2 0.422 4.382 3.960 0.000 0.000 0.296 292 G HA3 0.422 4.382 3.960 0.000 0.000 0.296 292 G C -0.414 174.593 174.900 0.178 0.000 1.306 292 G CA -0.282 44.949 45.100 0.219 0.000 0.836 292 G HN 0.653 nan 8.290 nan 0.000 0.517 293 G N -0.530 108.367 108.800 0.161 0.000 4.250 293 G HA2 0.413 4.373 3.960 0.000 0.000 0.295 293 G HA3 0.413 4.373 3.960 0.000 0.000 0.295 293 G C 0.338 175.308 174.900 0.117 0.000 1.081 293 G CA 0.597 45.773 45.100 0.126 0.000 0.854 293 G HN 1.015 nan 8.290 nan 0.000 0.524 294 N N -1.183 117.606 118.700 0.148 0.000 2.184 294 N HA 0.079 4.819 4.740 0.000 0.000 0.234 294 N C -0.330 175.194 175.510 0.023 0.000 1.282 294 N CA -0.614 52.499 53.050 0.105 0.000 0.877 294 N CB -0.457 38.119 38.487 0.148 0.000 1.184 294 N HN 0.293 nan 8.380 nan 0.000 0.510 295 H N 2.886 121.913 119.070 -0.071 0.000 2.955 295 H HA 0.235 4.791 4.556 0.000 0.000 0.290 295 H C -2.199 172.887 175.328 -0.402 0.000 1.047 295 H CA -0.997 54.834 56.048 -0.363 0.000 1.484 295 H CB 0.977 30.629 29.762 -0.183 0.000 1.501 295 H HN 0.135 nan 8.280 nan 0.000 0.521 296 P HA 0.052 nan 4.420 nan 0.000 0.282 296 P C -1.062 176.188 177.300 -0.083 0.000 1.262 296 P CA -0.217 62.712 63.100 -0.286 0.000 0.773 296 P CB 1.504 32.984 31.700 -0.366 0.000 0.879 297 V N 4.408 124.344 119.914 0.037 0.000 2.531 297 V HA 0.338 4.458 4.120 0.000 0.000 0.301 297 V C 0.407 176.593 176.094 0.154 0.000 1.034 297 V CA -0.768 61.604 62.300 0.121 0.000 0.865 297 V CB 1.950 33.879 31.823 0.175 0.000 0.995 297 V HN 0.464 nan 8.190 nan 0.000 0.424 298 K N 3.043 123.545 120.400 0.170 0.000 2.172 298 K HA 0.258 4.579 4.320 0.000 0.000 0.276 298 K C -0.383 176.386 176.600 0.283 0.000 1.013 298 K CA -0.510 55.880 56.287 0.172 0.000 0.913 298 K CB 0.904 33.466 32.500 0.104 0.000 1.055 298 K HN 0.758 nan 8.250 nan 0.000 0.461 299 D N 4.954 125.491 120.400 0.230 0.000 2.393 299 D HA 0.010 4.650 4.640 0.000 0.000 0.232 299 D C 1.163 177.446 176.300 -0.027 0.000 1.192 299 D CA -0.329 53.722 54.000 0.086 0.000 0.882 299 D CB 1.135 41.987 40.800 0.086 0.000 1.038 299 D HN 0.420 nan 8.370 nan 0.000 0.499 300 V N 2.280 122.146 119.914 -0.080 0.000 2.407 300 V HA -0.175 3.945 4.120 0.000 0.000 0.248 300 V C 2.046 178.105 176.094 -0.058 0.000 1.055 300 V CA 1.211 63.486 62.300 -0.043 0.000 1.049 300 V CB -0.757 31.049 31.823 -0.028 0.000 0.662 300 V HN 0.367 nan 8.190 nan 0.000 0.455 301 E N 0.720 120.858 120.200 -0.103 0.000 2.058 301 E HA -0.190 4.160 4.350 0.000 0.000 0.194 301 E C 2.215 178.776 176.600 -0.066 0.000 0.997 301 E CA 1.861 58.205 56.400 -0.093 0.000 0.801 301 E CB -0.160 29.459 29.700 -0.135 0.000 0.746 301 E HN 0.622 nan 8.360 nan 0.000 0.450 302 K N -0.433 119.930 120.400 -0.061 0.000 2.361 302 K HA 0.068 4.388 4.320 0.000 0.000 0.194 302 K C 0.061 176.652 176.600 -0.015 0.000 1.032 302 K CA 0.203 56.469 56.287 -0.036 0.000 1.048 302 K CB 0.431 32.912 32.500 -0.031 0.000 0.842 302 K HN 0.002 nan 8.250 nan 0.000 0.526 303 N N 0.545 119.240 118.700 -0.009 0.000 2.738 303 N HA -0.149 4.591 4.740 0.000 0.000 0.249 303 N C -1.214 174.306 175.510 0.016 0.000 1.047 303 N CA 0.803 53.856 53.050 0.006 0.000 0.707 303 N CB -1.100 37.389 38.487 0.003 0.000 0.937 303 N HN 0.107 nan 8.380 nan 0.000 0.545 304 V N -3.473 116.458 119.914 0.029 0.000 3.040 304 V HA 0.889 5.009 4.120 0.000 0.000 0.312 304 V C 0.250 176.375 176.094 0.052 0.000 1.115 304 V CA -0.944 61.376 62.300 0.033 0.000 0.998 304 V CB 2.407 34.246 31.823 0.026 0.000 1.042 304 V HN -0.070 nan 8.190 nan 0.000 0.433 305 V N 3.562 123.500 119.914 0.040 0.000 2.547 305 V HA 0.622 4.742 4.120 0.000 0.000 0.299 305 V C 0.077 176.193 176.094 0.037 0.000 1.040 305 V CA -0.407 61.917 62.300 0.041 0.000 0.913 305 V CB 1.505 33.338 31.823 0.016 0.000 0.992 305 V HN 0.956 nan 8.190 nan 0.000 0.449 306 M N 4.892 124.519 119.600 0.044 0.000 2.465 306 M HA 0.599 5.079 4.480 0.000 0.000 0.316 306 M C -1.285 175.032 176.300 0.029 0.000 1.121 306 M CA -0.709 54.612 55.300 0.036 0.000 0.934 306 M CB 2.323 34.940 32.600 0.028 0.000 1.692 306 M HN 0.270 nan 8.290 nan 0.000 0.444 307 I N 2.822 123.408 120.570 0.026 0.000 2.315 307 I HA 0.389 4.559 4.170 0.000 0.000 0.291 307 I C 0.470 176.623 176.117 0.061 0.000 1.006 307 I CA 0.011 61.321 61.300 0.017 0.000 1.265 307 I CB 0.866 38.871 38.000 0.010 0.000 1.387 307 I HN 0.797 nan 8.210 nan 0.000 0.475 308 T N 2.521 117.126 114.554 0.084 0.000 2.888 308 T HA 0.845 5.195 4.350 0.000 0.000 0.288 308 T C -0.318 174.462 174.700 0.134 0.000 1.063 308 T CA -0.953 61.225 62.100 0.129 0.000 1.010 308 T CB 2.132 71.105 68.868 0.174 0.000 1.214 308 T HN 0.598 nan 8.240 nan 0.000 0.533 309 A N 1.585 124.496 122.820 0.151 0.000 2.274 309 A HA 0.667 4.987 4.320 0.000 0.000 0.309 309 A C -0.203 177.457 177.584 0.127 0.000 1.226 309 A CA -0.643 51.469 52.037 0.125 0.000 0.853 309 A CB 0.348 19.415 19.000 0.111 0.000 1.146 309 A HN 0.674 nan 8.150 nan 0.000 0.518 310 Q N 1.367 121.215 119.800 0.080 0.000 2.372 310 Q HA 0.452 4.792 4.340 0.000 0.000 0.273 310 Q C -1.443 174.582 176.000 0.040 0.000 1.078 310 Q CA -0.661 55.199 55.803 0.095 0.000 0.806 310 Q CB 2.355 31.122 28.738 0.048 0.000 1.332 310 Q HN 0.752 nan 8.270 nan 0.000 0.435 311 N N 1.597 120.334 118.700 0.062 0.000 2.976 311 N HA 0.120 4.860 4.740 0.000 0.000 0.220 311 N C -2.135 173.391 175.510 0.026 0.000 1.428 311 N CA -0.209 52.823 53.050 -0.029 0.000 0.748 311 N CB 0.262 38.646 38.487 -0.172 0.000 1.484 311 N HN 0.762 nan 8.380 nan 0.000 0.578 312 H N -1.617 117.257 119.070 -0.327 0.000 3.029 312 H HA 0.591 5.147 4.556 0.000 0.000 0.358 312 H C 0.361 175.531 175.328 -0.264 0.000 1.129 312 H CA -1.110 54.816 56.048 -0.203 0.000 1.230 312 H CB 1.348 31.012 29.762 -0.165 0.000 1.827 312 H HN 0.125 nan 8.280 nan 0.000 0.530 313 G N 1.731 110.507 108.800 -0.040 0.000 2.921 313 G HA2 0.199 4.159 3.960 0.000 0.000 0.213 313 G HA3 0.199 4.159 3.960 0.000 0.000 0.213 313 G C -0.525 174.088 174.900 -0.479 0.000 1.143 313 G CA 0.008 44.973 45.100 -0.225 0.000 0.764 313 G HN 0.379 nan 8.290 nan 0.000 0.542 314 F N -0.284 119.618 119.950 -0.080 0.000 2.618 314 F HA 0.796 5.323 4.527 0.000 0.000 0.332 314 F C 0.286 176.090 175.800 0.006 0.000 1.061 314 F CA -0.837 57.125 58.000 -0.063 0.000 0.974 314 F CB 2.288 41.251 39.000 -0.062 0.000 1.310 314 F HN 0.091 nan 8.300 nan 0.000 0.491 315 A N 0.067 122.987 122.820 0.166 0.000 2.609 315 A HA 0.719 5.039 4.320 0.000 0.000 0.291 315 A C -1.944 175.662 177.584 0.036 0.000 1.096 315 A CA -0.723 51.368 52.037 0.089 0.000 0.684 315 A CB 1.123 20.137 19.000 0.024 0.000 1.282 315 A HN 0.429 nan 8.150 nan 0.000 0.412 316 V N 2.025 121.949 119.914 0.018 0.000 2.461 316 V HA 0.242 4.362 4.120 0.000 0.000 0.275 316 V C -0.100 175.986 176.094 -0.014 0.000 1.047 316 V CA -0.276 62.000 62.300 -0.039 0.000 0.955 316 V CB 1.276 33.035 31.823 -0.107 0.000 0.988 316 V HN 0.847 nan 8.190 nan 0.000 0.471 317 D N 3.542 123.926 120.400 -0.026 0.000 2.371 317 D HA 0.022 4.662 4.640 0.000 0.000 0.256 317 D C 1.064 177.357 176.300 -0.012 0.000 1.193 317 D CA 0.230 54.220 54.000 -0.016 0.000 0.881 317 D CB 1.217 42.005 40.800 -0.020 0.000 1.143 317 D HN 0.753 nan 8.370 nan 0.000 0.473 318 E N 2.947 123.149 120.200 0.003 0.000 2.150 318 E HA -0.163 4.187 4.350 0.000 0.000 0.193 318 E C 1.371 177.973 176.600 0.004 0.000 0.985 318 E CA 0.766 57.172 56.400 0.010 0.000 0.814 318 E CB 0.123 29.838 29.700 0.024 0.000 0.752 318 E HN 0.534 nan 8.360 nan 0.000 0.466 319 A N 0.376 123.197 122.820 0.001 0.000 2.206 319 A HA -0.064 4.256 4.320 0.000 0.000 0.211 319 A C 2.102 179.681 177.584 -0.008 0.000 1.158 319 A CA 1.412 53.448 52.037 -0.001 0.000 0.761 319 A CB -0.437 18.563 19.000 -0.000 0.000 0.801 319 A HN 0.418 nan 8.150 nan 0.000 0.473 320 T N -3.406 111.139 114.554 -0.015 0.000 3.044 320 T HA 0.282 4.632 4.350 0.000 0.000 0.250 320 T C 0.419 175.103 174.700 -0.026 0.000 1.081 320 T CA -0.339 61.747 62.100 -0.022 0.000 1.040 320 T CB -0.434 68.415 68.868 -0.032 0.000 0.962 320 T HN 0.029 nan 8.240 nan 0.000 0.506 321 L N 4.293 125.504 121.223 -0.020 0.000 2.601 321 L HA 0.270 4.610 4.340 0.000 0.000 0.277 321 L C -1.940 174.922 176.870 -0.014 0.000 1.219 321 L CA -1.381 53.448 54.840 -0.019 0.000 0.915 321 L CB 0.000 42.056 42.059 -0.005 0.000 1.160 321 L HN 0.166 nan 8.230 nan 0.000 0.494 322 P HA 0.139 nan 4.420 nan 0.000 0.275 322 P C 0.158 177.457 177.300 -0.000 0.000 1.228 322 P CA -0.333 62.760 63.100 -0.013 0.000 0.786 322 P CB 0.880 32.568 31.700 -0.020 0.000 0.927 323 A N 3.727 126.548 122.820 0.002 0.000 1.997 323 A HA -0.269 4.051 4.320 0.000 0.000 0.221 323 A C 1.617 179.211 177.584 0.017 0.000 1.172 323 A CA 2.280 54.322 52.037 0.008 0.000 0.645 323 A CB -1.674 17.329 19.000 0.006 0.000 0.813 323 A HN 0.820 nan 8.150 nan 0.000 0.454 324 N N -1.263 117.447 118.700 0.018 0.000 2.521 324 N HA 0.217 4.957 4.740 0.000 0.000 0.188 324 N C -0.096 175.444 175.510 0.049 0.000 1.146 324 N CA 0.100 53.169 53.050 0.032 0.000 0.893 324 N CB -0.171 38.331 38.487 0.025 0.000 0.975 324 N HN 0.429 nan 8.380 nan 0.000 0.451 325 L N 1.364 122.612 121.223 0.042 0.000 2.349 325 L HA 0.458 4.798 4.340 0.000 0.000 0.278 325 L C -0.339 176.570 176.870 0.065 0.000 0.996 325 L CA -1.138 53.738 54.840 0.059 0.000 0.825 325 L CB 1.675 43.750 42.059 0.027 0.000 1.243 325 L HN 0.264 nan 8.230 nan 0.000 0.412 326 R N 2.330 122.889 120.500 0.099 0.000 2.664 326 R HA 0.707 5.047 4.340 0.000 0.000 0.286 326 R C -1.183 175.177 176.300 0.100 0.000 0.967 326 R CA -0.799 55.348 56.100 0.078 0.000 0.933 326 R CB 1.711 32.043 30.300 0.053 0.000 1.146 326 R HN 0.244 nan 8.270 nan 0.000 0.468 327 V N 2.905 122.861 119.914 0.069 0.000 2.470 327 V HA 0.061 4.181 4.120 0.000 0.000 0.276 327 V C 1.283 177.407 176.094 0.050 0.000 1.040 327 V CA 0.372 62.718 62.300 0.077 0.000 1.008 327 V CB 0.964 32.821 31.823 0.057 0.000 0.990 327 V HN 1.119 nan 8.190 nan 0.000 0.477 328 T N 1.037 115.636 114.554 0.075 0.000 3.023 328 T HA 0.201 4.551 4.350 0.000 0.000 0.249 328 T C 0.433 174.917 174.700 -0.360 0.000 1.050 328 T CA 0.330 62.377 62.100 -0.088 0.000 1.088 328 T CB 0.067 68.954 68.868 0.031 0.000 0.946 328 T HN 0.694 nan 8.240 nan 0.000 0.480 329 H N -0.337 118.823 119.070 0.151 0.000 3.046 329 H HA 0.718 5.275 4.556 0.000 0.000 0.363 329 H C -1.286 174.094 175.328 0.086 0.000 1.203 329 H CA -0.936 55.201 56.048 0.148 0.000 1.169 329 H CB 1.890 31.824 29.762 0.287 0.000 1.851 329 H HN 0.060 nan 8.280 nan 0.000 0.546 330 K N 0.536 121.065 120.400 0.214 0.000 2.435 330 K HA 0.495 4.815 4.320 0.000 0.000 0.251 330 K C -0.700 175.980 176.600 0.134 0.000 0.954 330 K CA -0.985 55.383 56.287 0.136 0.000 0.820 330 K CB 2.653 35.217 32.500 0.106 0.000 1.292 330 K HN 0.469 nan 8.250 nan 0.000 0.436 331 S N 1.546 117.329 115.700 0.138 0.000 2.548 331 S HA 0.118 4.588 4.470 0.000 0.000 0.277 331 S C 0.753 175.442 174.600 0.149 0.000 1.315 331 S CA -0.499 57.814 58.200 0.189 0.000 1.050 331 S CB 0.393 63.816 63.200 0.370 0.000 0.918 331 S HN 0.504 nan 8.310 nan 0.000 0.497 332 L N 4.739 125.997 121.223 0.059 0.000 2.418 332 L HA 0.260 4.600 4.340 0.000 0.000 0.218 332 L C 1.452 178.372 176.870 0.082 0.000 1.125 332 L CA 1.095 55.946 54.840 0.018 0.000 0.835 332 L CB -1.062 40.959 42.059 -0.063 0.000 0.953 332 L HN 0.709 nan 8.230 nan 0.000 0.454 333 F N 0.411 120.323 119.950 -0.063 0.000 2.219 333 F HA -0.054 4.473 4.527 0.000 0.000 0.294 333 F C 1.737 177.547 175.800 0.016 0.000 1.086 333 F CA 1.161 59.084 58.000 -0.128 0.000 1.330 333 F CB -0.356 38.384 39.000 -0.433 0.000 1.047 333 F HN 0.342 nan 8.300 nan 0.000 0.495 334 D N -3.288 117.298 120.400 0.310 0.000 2.538 334 D HA 0.248 4.888 4.640 0.000 0.000 0.241 334 D C 1.517 177.918 176.300 0.167 0.000 1.297 334 D CA 0.687 54.820 54.000 0.220 0.000 0.804 334 D CB 0.008 40.946 40.800 0.229 0.000 1.122 334 D HN 0.269 nan 8.370 nan 0.000 0.519 335 G N 0.671 109.570 108.800 0.164 0.000 2.205 335 G HA2 -0.311 3.649 3.960 0.000 0.000 0.261 335 G HA3 -0.311 3.649 3.960 0.000 0.000 0.261 335 G C 0.641 175.608 174.900 0.112 0.000 0.980 335 G CA 0.701 45.872 45.100 0.119 0.000 0.632 335 G HN 0.898 nan 8.290 nan 0.000 0.533 336 T N -0.964 113.676 114.554 0.144 0.000 2.856 336 T HA 0.516 4.866 4.350 0.000 0.000 0.306 336 T C 0.656 175.411 174.700 0.092 0.000 1.062 336 T CA -0.050 62.114 62.100 0.107 0.000 1.083 336 T CB 1.759 70.685 68.868 0.096 0.000 0.984 336 T HN 1.033 nan 8.240 nan 0.000 0.542 337 L N 2.206 123.465 121.223 0.061 0.000 2.462 337 L HA 0.201 4.541 4.340 0.000 0.000 0.272 337 L C 1.222 178.080 176.870 -0.021 0.000 1.166 337 L CA 0.559 55.432 54.840 0.054 0.000 0.880 337 L CB 0.362 42.465 42.059 0.072 0.000 1.142 337 L HN 0.720 nan 8.230 nan 0.000 0.473 338 Q N 3.370 123.139 119.800 -0.051 0.000 2.322 338 Q HA 0.391 4.731 4.340 0.000 0.000 0.250 338 Q C 0.226 175.960 176.000 -0.444 0.000 0.853 338 Q CA 0.597 56.203 55.803 -0.328 0.000 0.951 338 Q CB 1.412 29.995 28.738 -0.257 0.000 1.114 338 Q HN 0.826 nan 8.270 nan 0.000 0.523 339 G N 1.022 109.860 108.800 0.064 0.000 2.720 339 G HA2 0.621 4.581 3.960 0.000 0.000 0.295 339 G HA3 0.621 4.581 3.960 0.000 0.000 0.295 339 G C -1.191 173.922 174.900 0.355 0.000 1.437 339 G CA -0.575 44.713 45.100 0.314 0.000 0.886 339 G HN 0.090 nan 8.290 nan 0.000 0.509 340 I N -1.642 119.152 120.570 0.375 0.000 3.102 340 I HA 0.715 4.885 4.170 0.000 0.000 0.310 340 I C -1.523 174.797 176.117 0.337 0.000 1.246 340 I CA -1.222 60.246 61.300 0.280 0.000 0.979 340 I CB 2.869 40.974 38.000 0.175 0.000 1.267 340 I HN 0.579 nan 8.210 nan 0.000 0.451 341 H N 2.332 121.519 119.070 0.194 0.000 2.851 341 H HA 0.522 5.078 4.556 0.000 0.000 0.372 341 H C -1.245 174.166 175.328 0.139 0.000 1.158 341 H CA -0.791 55.392 56.048 0.226 0.000 1.159 341 H CB 2.690 32.569 29.762 0.196 0.000 1.757 341 H HN 0.525 nan 8.280 nan 0.000 0.546 342 R N 1.782 122.485 120.500 0.340 0.000 2.298 342 R HA 0.072 4.412 4.340 0.000 0.000 0.310 342 R C 1.213 177.701 176.300 0.313 0.000 1.068 342 R CA 0.309 56.555 56.100 0.243 0.000 0.957 342 R CB 0.780 31.161 30.300 0.135 0.000 1.003 342 R HN 0.843 nan 8.270 nan 0.000 0.454 343 T N -1.200 113.453 114.554 0.166 0.000 2.746 343 T HA -0.182 4.168 4.350 0.000 0.000 0.267 343 T C 1.125 175.877 174.700 0.087 0.000 1.039 343 T CA 1.578 63.736 62.100 0.096 0.000 1.142 343 T CB -0.018 68.882 68.868 0.053 0.000 0.866 343 T HN 0.616 nan 8.240 nan 0.000 0.444 344 D N 0.567 121.020 120.400 0.089 0.000 2.327 344 D HA 0.068 4.708 4.640 0.000 0.000 0.205 344 D C 0.848 177.203 176.300 0.092 0.000 0.989 344 D CA 0.345 54.389 54.000 0.074 0.000 0.873 344 D CB 0.135 40.967 40.800 0.054 0.000 0.955 344 D HN 0.264 nan 8.370 nan 0.000 0.515 345 K N 0.379 120.853 120.400 0.123 0.000 2.352 345 K HA 0.375 4.695 4.320 0.000 0.000 0.240 345 K C -2.604 174.099 176.600 0.172 0.000 1.017 345 K CA -1.978 54.380 56.287 0.118 0.000 0.851 345 K CB 2.017 34.566 32.500 0.083 0.000 1.261 345 K HN -0.173 nan 8.250 nan 0.000 0.451 346 P HA 0.211 nan 4.420 nan 0.000 0.220 346 P C -1.286 176.070 177.300 0.095 0.000 1.806 346 P CA -0.080 63.095 63.100 0.125 0.000 0.976 346 P CB -0.068 31.666 31.700 0.056 0.000 1.952 347 A N 2.259 125.110 122.820 0.051 0.000 2.427 347 A HA 0.825 5.145 4.320 0.000 0.000 0.298 347 A C -0.990 176.548 177.584 -0.076 0.000 1.036 347 A CA -0.661 51.405 52.037 0.048 0.000 0.701 347 A CB 1.428 20.449 19.000 0.035 0.000 1.250 347 A HN 0.312 nan 8.150 nan 0.000 0.412 348 F N 0.383 120.188 119.950 -0.241 0.000 2.713 348 F HA 0.853 5.380 4.527 0.000 0.000 0.311 348 F C -0.390 175.484 175.800 0.123 0.000 1.141 348 F CA -0.303 57.599 58.000 -0.163 0.000 0.939 348 F CB 1.461 40.300 39.000 -0.267 0.000 1.325 348 F HN 0.943 nan 8.300 nan 0.000 0.453 349 S N 1.087 116.731 115.700 -0.094 0.000 2.625 349 S HA 0.786 5.256 4.470 0.000 0.000 0.271 349 S C -2.071 172.614 174.600 0.142 0.000 1.161 349 S CA -0.724 57.388 58.200 -0.148 0.000 0.820 349 S CB 2.328 65.441 63.200 -0.145 0.000 1.137 349 S HN 1.030 nan 8.310 nan 0.000 0.470 350 F N 1.200 120.986 119.950 -0.274 0.000 2.547 350 F HA 0.586 5.113 4.527 0.000 0.000 0.316 350 F C 0.968 176.341 175.800 -0.713 0.000 1.121 350 F CA -0.827 56.930 58.000 -0.406 0.000 0.911 350 F CB 2.524 41.368 39.000 -0.260 0.000 1.179 350 F HN 0.801 nan 8.300 nan 0.000 0.443 351 Q N 3.414 122.271 119.800 -1.572 0.000 2.123 351 Q HA 0.192 4.532 4.340 0.000 0.000 0.199 351 Q C 1.031 176.410 176.000 -1.034 0.000 0.966 351 Q CA 1.516 56.498 55.803 -1.367 0.000 0.845 351 Q CB -0.348 27.625 28.738 -1.275 0.000 0.907 351 Q HN 0.857 nan 8.270 nan 0.000 0.439 352 G N -0.979 107.141 108.800 -1.134 0.000 2.508 352 G HA2 0.166 4.127 3.960 0.000 0.000 0.278 352 G HA3 0.166 4.127 3.960 0.000 0.000 0.278 352 G C -0.908 173.948 174.900 -0.073 0.000 1.389 352 G CA -0.499 44.387 45.100 -0.355 0.000 1.050 352 G HN 0.454 nan 8.290 nan 0.000 0.522 353 H N 0.462 119.582 119.070 0.085 0.000 2.786 353 H HA 0.193 4.749 4.556 0.000 0.000 0.284 353 H C -1.656 173.749 175.328 0.128 0.000 1.104 353 H CA -1.441 54.664 56.048 0.095 0.000 1.339 353 H CB 2.227 32.028 29.762 0.065 0.000 1.427 353 H HN 0.226 nan 8.280 nan 0.000 0.497 354 P HA -0.201 nan 4.420 nan 0.000 0.221 354 P C 1.444 178.899 177.300 0.260 0.000 1.145 354 P CA 1.072 64.206 63.100 0.057 0.000 0.795 354 P CB 0.357 31.899 31.700 -0.263 0.000 0.775 355 E N -0.209 120.190 120.200 0.332 0.000 2.489 355 E HA 0.066 4.417 4.350 0.000 0.000 0.193 355 E C 1.038 177.756 176.600 0.198 0.000 1.057 355 E CA 0.634 57.236 56.400 0.337 0.000 0.866 355 E CB -0.659 29.246 29.700 0.342 0.000 0.916 355 E HN 0.040 nan 8.360 nan 0.000 0.500 356 A N 1.399 124.349 122.820 0.218 0.000 5.324 356 A HA -0.382 3.938 4.320 0.000 0.000 0.337 356 A C 0.938 178.591 177.584 0.115 0.000 1.730 356 A CA 2.675 54.817 52.037 0.176 0.000 0.711 356 A CB -1.946 17.188 19.000 0.223 0.000 1.434 356 A HN 1.101 nan 8.150 nan 0.000 0.400 357 S N -0.847 114.911 115.700 0.097 0.000 3.625 357 S HA -0.053 4.417 4.470 0.000 0.000 0.426 357 S C -1.703 172.907 174.600 0.018 0.000 0.884 357 S CA 0.990 59.214 58.200 0.040 0.000 1.322 357 S CB -0.995 62.223 63.200 0.030 0.000 0.905 357 S HN 1.160 nan 8.310 nan 0.000 0.586 358 P HA 0.795 nan 4.420 nan 0.000 0.283 358 P C 0.581 177.917 177.300 0.060 0.000 1.278 358 P CA 0.701 63.812 63.100 0.019 0.000 0.834 358 P CB 1.259 32.956 31.700 -0.005 0.000 1.150 359 G N -0.562 108.280 108.800 0.071 0.000 2.381 359 G HA2 0.064 4.024 3.960 0.000 0.000 0.672 359 G HA3 0.064 4.024 3.960 0.000 0.000 0.672 359 G C -3.253 171.718 174.900 0.118 0.000 1.324 359 G CA -0.957 44.195 45.100 0.087 0.000 0.975 359 G HN 0.461 nan 8.290 nan 0.000 0.593 360 P HA 0.232 nan 4.420 nan 0.000 0.268 360 P C 0.233 177.668 177.300 0.225 0.000 1.208 360 P CA 0.143 63.281 63.100 0.063 0.000 0.777 360 P CB 0.124 31.857 31.700 0.055 0.000 0.875 361 H N -0.297 118.811 119.070 0.064 0.000 2.526 361 H HA 0.006 4.562 4.556 0.000 0.000 0.274 361 H C 0.625 175.991 175.328 0.063 0.000 0.999 361 H CA -0.209 55.885 56.048 0.076 0.000 1.157 361 H CB 0.164 29.972 29.762 0.076 0.000 1.407 361 H HN 0.407 nan 8.280 nan 0.000 0.568 362 D N 1.528 122.025 120.400 0.161 0.000 2.203 362 D HA -0.164 4.476 4.640 0.000 0.000 0.199 362 D C 1.898 178.223 176.300 0.042 0.000 0.997 362 D CA 1.178 55.231 54.000 0.088 0.000 0.863 362 D CB -0.028 40.806 40.800 0.056 0.000 0.928 362 D HN 0.439 nan 8.370 nan 0.000 0.458 363 A N -0.077 122.759 122.820 0.028 0.000 2.345 363 A HA 0.491 4.811 4.320 0.000 0.000 0.225 363 A C 2.040 179.592 177.584 -0.053 0.000 1.243 363 A CA 0.674 52.648 52.037 -0.104 0.000 0.875 363 A CB -0.078 18.801 19.000 -0.201 0.000 0.929 363 A HN 0.147 nan 8.150 nan 0.000 0.502 364 A N 1.391 124.261 122.820 0.083 0.000 2.024 364 A HA -0.026 4.294 4.320 0.000 0.000 0.220 364 A C -0.114 177.595 177.584 0.209 0.000 1.164 364 A CA 1.627 53.790 52.037 0.210 0.000 0.643 364 A CB -1.240 17.864 19.000 0.174 0.000 0.806 364 A HN 0.418 nan 8.150 nan 0.000 0.451 365 P HA -0.102 nan 4.420 nan 0.000 0.223 365 P C 1.285 178.610 177.300 0.042 0.000 1.144 365 P CA 0.613 63.755 63.100 0.069 0.000 0.783 365 P CB -0.158 31.559 31.700 0.028 0.000 0.771 366 L N -2.550 118.635 121.223 -0.063 0.000 2.187 366 L HA -0.181 4.159 4.340 0.000 0.000 0.213 366 L C 2.133 178.915 176.870 -0.147 0.000 1.100 366 L CA 1.376 56.150 54.840 -0.109 0.000 0.765 366 L CB -0.752 41.134 42.059 -0.289 0.000 0.904 366 L HN -0.082 nan 8.230 nan 0.000 0.437 367 F N -0.048 119.871 119.950 -0.051 0.000 2.186 367 F HA -0.211 4.316 4.527 0.000 0.000 0.299 367 F C 2.271 178.079 175.800 0.013 0.000 1.090 367 F CA 1.217 59.186 58.000 -0.052 0.000 1.307 367 F CB -0.481 38.537 39.000 0.030 0.000 1.019 367 F HN 0.156 nan 8.300 nan 0.000 0.489 368 D N -1.338 119.187 120.400 0.208 0.000 2.117 368 D HA -0.218 4.422 4.640 0.000 0.000 0.197 368 D C 2.092 178.443 176.300 0.086 0.000 0.987 368 D CA 1.504 55.575 54.000 0.119 0.000 0.829 368 D CB -0.761 40.089 40.800 0.084 0.000 0.961 368 D HN 0.268 nan 8.370 nan 0.000 0.460 369 H N 0.118 119.155 119.070 -0.055 0.000 2.390 369 H HA -0.175 4.381 4.556 0.000 0.000 0.298 369 H C 1.808 177.047 175.328 -0.149 0.000 1.106 369 H CA 1.170 57.100 56.048 -0.197 0.000 1.297 369 H CB -0.607 28.870 29.762 -0.476 0.000 1.375 369 H HN 0.071 nan 8.280 nan 0.000 0.509 370 F N 0.993 120.792 119.950 -0.251 0.000 2.051 370 F HA -0.151 4.376 4.527 0.000 0.000 0.296 370 F C 2.310 177.982 175.800 -0.213 0.000 1.122 370 F CA 1.351 59.216 58.000 -0.224 0.000 1.201 370 F CB -0.753 38.101 39.000 -0.243 0.000 0.978 370 F HN 0.145 nan 8.300 nan 0.000 0.472 371 I N 0.385 120.791 120.570 -0.274 0.000 2.151 371 I HA -0.326 3.844 4.170 0.000 0.000 0.243 371 I C 2.433 178.307 176.117 -0.405 0.000 1.080 371 I CA 1.841 62.866 61.300 -0.459 0.000 1.339 371 I CB -1.441 36.402 38.000 -0.260 0.000 1.039 371 I HN 0.315 nan 8.210 nan 0.000 0.409 372 E N 1.098 121.166 120.200 -0.220 0.000 2.086 372 E HA -0.246 4.104 4.350 0.000 0.000 0.200 372 E C 2.443 178.942 176.600 -0.169 0.000 1.012 372 E CA 1.484 57.800 56.400 -0.140 0.000 0.812 372 E CB -0.058 29.619 29.700 -0.039 0.000 0.743 372 E HN 0.459 nan 8.360 nan 0.000 0.453 373 L N 0.473 121.555 121.223 -0.236 0.000 1.994 373 L HA -0.214 4.126 4.340 0.000 0.000 0.208 373 L C 2.605 179.390 176.870 -0.142 0.000 1.071 373 L CA 1.037 55.766 54.840 -0.186 0.000 0.745 373 L CB -0.383 41.537 42.059 -0.232 0.000 0.892 373 L HN 0.240 nan 8.230 nan 0.000 0.431 374 I N -0.519 119.868 120.570 -0.305 0.000 2.567 374 I HA -0.264 3.906 4.170 0.000 0.000 0.257 374 I C 2.311 178.300 176.117 -0.212 0.000 1.184 374 I CA 1.210 62.334 61.300 -0.294 0.000 1.451 374 I CB -0.188 37.409 38.000 -0.671 0.000 1.089 374 I HN 0.397 nan 8.210 nan 0.000 0.441 375 E N 0.219 120.260 120.200 -0.265 0.000 2.060 375 E HA -0.206 4.144 4.350 0.000 0.000 0.189 375 E C 2.166 178.744 176.600 -0.037 0.000 0.974 375 E CA 0.484 56.794 56.400 -0.150 0.000 0.808 375 E CB -0.066 29.551 29.700 -0.137 0.000 0.768 375 E HN 0.390 nan 8.360 nan 0.000 0.453 376 Q N 0.526 120.309 119.800 -0.029 0.000 2.226 376 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 376 Q C 1.752 177.777 176.000 0.042 0.000 0.975 376 Q CA 1.258 57.066 55.803 0.008 0.000 0.866 376 Q CB -0.194 28.550 28.738 0.010 0.000 0.915 376 Q HN 0.442 nan 8.270 nan 0.000 0.440 377 Y N 0.573 120.838 120.300 -0.058 0.000 2.516 377 Y HA 0.028 4.578 4.550 0.000 0.000 0.291 377 Y C 1.842 177.734 175.900 -0.014 0.000 1.131 377 Y CA 0.855 58.935 58.100 -0.033 0.000 1.281 377 Y CB 0.218 38.652 38.460 -0.044 0.000 1.013 377 Y HN 0.031 nan 8.280 nan 0.000 0.554 378 R N -0.237 120.188 120.500 -0.124 0.000 2.223 378 R HA 0.048 4.389 4.340 0.000 0.000 0.198 378 R C 2.037 178.267 176.300 -0.115 0.000 0.984 378 R CA 0.389 56.397 56.100 -0.153 0.000 1.018 378 R CB 0.069 30.377 30.300 0.013 0.000 0.945 378 R HN 0.181 nan 8.270 nan 0.000 0.479 379 K N -0.052 120.304 120.400 -0.073 0.000 2.211 379 K HA -0.023 4.297 4.320 0.000 0.000 0.203 379 K C 0.374 176.929 176.600 -0.075 0.000 1.050 379 K CA 1.008 57.266 56.287 -0.049 0.000 0.945 379 K CB 0.200 32.685 32.500 -0.024 0.000 0.732 379 K HN 0.110 nan 8.250 nan 0.000 0.451 380 T N 0.000 114.479 114.554 -0.125 0.000 3.816 380 T HA 0.000 4.350 4.350 0.000 0.000 0.228 380 T CA 0.000 62.015 62.100 -0.142 0.000 1.349 380 T CB 0.000 68.804 68.868 -0.107 0.000 0.612 380 T HN 0.000 nan 8.240 nan 0.000 0.658