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 1ics_1_A DATA FIRST_RESID 10 DATA SEQUENCE QVDKIPLMSP CKMGKFELCH RVVLAPLTRQ RSYGYIPQPH AILHYSQRST DATA SEQUENCE NGGLLIGEAT VISETGIGYK DVPGIWTKEQ VEAWKPIVDA VHAKGGIFFC DATA SEQUENCE QIWHVGRVSN KDFQPNGEDP ISCTDRGLTP QIMSNGIDIA HFTRPRRLTT DATA SEQUENCE DEIPQIVNEF RVAARNAIEA GFDGVEIHGA HGYLIDQFMK DQVNDRSDKY DATA SEQUENCE GGSLENRCRF ALEIVEAVAN EIGSDRVGIR ISPFAHYNEA GDTNPTALGL DATA SEQUENCE YMVESLNKYD LAYCHVVEPR XXXXXXXXXX TESLVPMRKA YKGTFIVAGG DATA SEQUENCE YDREDGNRAL IEDRADLVAY GRLFISNPDL PKRFELNAPL NKYNRDTFYT DATA SEQUENCE SDPIVGYTDY PFL 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 176.001 176.000 0.001 0.000 1.003 10 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 10 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 11 V N 1.953 121.868 119.914 0.002 0.000 2.709 11 V HA 0.634 4.296 4.120 -0.763 0.000 0.308 11 V C -1.670 174.426 176.094 0.002 0.000 1.062 11 V CA -0.498 61.803 62.300 0.001 0.000 0.901 11 V CB 1.907 33.730 31.823 0.001 0.000 1.003 11 V HN 0.782 nan 8.190 nan 0.000 0.425 12 D N 5.091 125.492 120.400 0.001 0.000 2.390 12 D HA 0.212 4.394 4.640 -0.763 0.000 0.249 12 D C 0.137 176.439 176.300 0.003 0.000 1.144 12 D CA 0.268 54.269 54.000 0.002 0.000 0.880 12 D CB 0.846 41.646 40.800 0.000 0.000 1.182 12 D HN 0.491 nan 8.370 nan 0.000 0.451 13 K N 1.619 122.022 120.400 0.006 0.000 2.414 13 K HA 0.264 4.127 4.320 -0.763 0.000 0.272 13 K C 0.464 177.068 176.600 0.007 0.000 0.993 13 K CA 0.084 56.377 56.287 0.010 0.000 0.964 13 K CB 0.553 33.061 32.500 0.014 0.000 0.925 13 K HN 0.478 nan 8.250 nan 0.000 0.487 14 I N -1.212 119.363 120.570 0.010 0.000 2.934 14 I HA 0.339 4.051 4.170 -0.763 0.000 0.306 14 I C -2.375 173.750 176.117 0.014 0.000 1.110 14 I CA -2.865 58.438 61.300 0.004 0.000 1.019 14 I CB 2.046 40.039 38.000 -0.011 0.000 1.227 14 I HN 0.249 nan 8.210 nan 0.000 0.434 15 P HA -0.148 nan 4.420 nan 0.000 0.216 15 P C 1.697 179.019 177.300 0.036 0.000 1.157 15 P CA 1.591 64.703 63.100 0.020 0.000 0.880 15 P CB 0.106 31.813 31.700 0.013 0.000 0.791 16 L N -2.255 118.989 121.223 0.034 0.000 2.261 16 L HA -0.145 3.738 4.340 -0.763 0.000 0.216 16 L C 2.065 179.003 176.870 0.114 0.000 1.114 16 L CA 1.041 55.927 54.840 0.076 0.000 0.777 16 L CB -0.594 41.503 42.059 0.064 0.000 0.910 16 L HN 0.053 nan 8.230 nan 0.000 0.440 17 M N -1.263 118.387 119.600 0.083 0.000 2.495 17 M HA 0.100 4.122 4.480 -0.763 0.000 0.237 17 M C 0.769 177.132 176.300 0.105 0.000 1.131 17 M CA 0.285 55.646 55.300 0.101 0.000 1.032 17 M CB -0.389 32.243 32.600 0.054 0.000 1.513 17 M HN -0.010 nan 8.290 nan 0.000 0.488 18 S N 2.132 117.880 115.700 0.080 0.000 2.549 18 S HA 0.228 4.240 4.470 -0.763 0.000 0.283 18 S C -2.145 172.493 174.600 0.063 0.000 1.320 18 S CA -0.833 57.404 58.200 0.061 0.000 1.058 18 S CB 0.251 63.477 63.200 0.043 0.000 0.882 18 S HN 0.133 nan 8.310 nan 0.000 0.498 19 P HA 0.301 nan 4.420 nan 0.000 0.271 19 P C -0.663 176.654 177.300 0.028 0.000 1.244 19 P CA -0.464 62.660 63.100 0.040 0.000 0.793 19 P CB 0.447 32.171 31.700 0.039 0.000 0.984 20 C N 1.067 120.380 119.300 0.021 0.000 3.181 20 C HA 0.379 4.381 4.460 -0.763 0.000 0.362 20 C C -1.796 173.219 174.990 0.040 0.000 1.125 20 C CA -0.759 58.273 59.018 0.024 0.000 1.265 20 C CB 1.082 28.827 27.740 0.009 0.000 1.632 20 C HN 0.430 nan 8.230 nan 0.000 0.525 21 K N 5.686 126.116 120.400 0.050 0.000 2.292 21 K HA 0.400 4.263 4.320 -0.763 0.000 0.270 21 K C -0.460 176.198 176.600 0.095 0.000 1.062 21 K CA -0.216 56.113 56.287 0.070 0.000 0.916 21 K CB 1.316 33.846 32.500 0.049 0.000 1.166 21 K HN 0.871 nan 8.250 nan 0.000 0.458 22 M N 2.236 121.926 119.600 0.150 0.000 2.181 22 M HA 0.335 4.357 4.480 -0.763 0.000 0.323 22 M C 0.400 176.890 176.300 0.317 0.000 1.004 22 M CA 0.468 55.889 55.300 0.201 0.000 0.941 22 M CB 1.193 33.895 32.600 0.170 0.000 1.579 22 M HN 0.842 nan 8.290 nan 0.000 0.427 23 G N 5.538 114.490 108.800 0.252 0.000 2.611 23 G HA2 -0.374 3.128 3.960 -0.763 0.000 0.301 23 G HA3 -0.374 3.128 3.960 -0.763 0.000 0.301 23 G C 0.102 175.050 174.900 0.079 0.000 1.233 23 G CA 0.832 46.073 45.100 0.235 0.000 0.993 23 G HN 1.006 nan 8.290 nan 0.000 0.553 24 K N 0.120 120.423 120.400 -0.162 0.000 2.469 24 K HA 0.495 4.358 4.320 -0.763 0.000 0.201 24 K C -0.232 176.002 176.600 -0.609 0.000 1.028 24 K CA -0.142 55.886 56.287 -0.432 0.000 1.170 24 K CB -0.004 32.162 32.500 -0.557 0.000 0.874 24 K HN 0.279 nan 8.250 nan 0.000 0.507 25 F N 1.235 121.237 119.950 0.088 0.000 2.522 25 F HA 0.355 4.431 4.527 -0.752 0.000 0.324 25 F C 0.217 176.044 175.800 0.044 0.000 1.077 25 F CA -1.262 56.784 58.000 0.076 0.000 0.944 25 F CB 1.359 40.423 39.000 0.107 0.000 1.175 25 F HN -0.109 nan 8.300 nan 0.000 0.468 26 E N 3.869 124.191 120.200 0.203 0.000 2.042 26 E HA 0.297 4.189 4.350 -0.763 0.000 0.260 26 E C -0.545 176.110 176.600 0.092 0.000 0.975 26 E CA -0.213 56.255 56.400 0.113 0.000 0.799 26 E CB 0.894 30.639 29.700 0.074 0.000 1.131 26 E HN 0.536 nan 8.360 nan 0.000 0.423 27 L N 0.800 122.058 121.223 0.058 0.000 2.417 27 L HA 0.157 4.039 4.340 -0.763 0.000 0.268 27 L C 1.201 178.054 176.870 -0.028 0.000 1.158 27 L CA -0.556 54.269 54.840 -0.024 0.000 0.819 27 L CB 0.815 42.822 42.059 -0.088 0.000 1.112 27 L HN 0.520 nan 8.230 nan 0.000 0.458 28 C N -0.121 119.143 119.300 -0.059 0.000 2.673 28 C HA 0.151 4.154 4.460 -0.763 0.000 0.264 28 C C 0.570 175.620 174.990 0.099 0.000 1.304 28 C CA -0.140 58.901 59.018 0.037 0.000 1.727 28 C CB -1.426 26.380 27.740 0.110 0.000 1.932 28 C HN 0.961 nan 8.230 nan 0.000 0.563 29 H N -3.822 115.270 119.070 0.037 0.000 2.932 29 H HA 0.537 4.635 4.556 -0.764 0.000 0.307 29 H C -0.114 175.234 175.328 0.033 0.000 1.391 29 H CA -0.832 55.238 56.048 0.037 0.000 1.130 29 H CB 0.429 30.216 29.762 0.042 0.000 1.836 29 H HN -0.268 nan 8.280 nan 0.000 0.522 30 R N 0.184 120.794 120.500 0.183 0.000 2.468 30 R HA 0.331 4.213 4.340 -0.763 0.000 0.280 30 R C -0.607 175.806 176.300 0.188 0.000 0.963 30 R CA -0.039 56.118 56.100 0.095 0.000 1.083 30 R CB 0.788 31.121 30.300 0.056 0.000 1.200 30 R HN 0.358 nan 8.270 nan 0.000 0.541 31 V N 1.848 122.018 119.914 0.427 0.000 2.389 31 V HA 0.179 3.842 4.120 -0.763 0.000 0.264 31 V C 0.088 176.415 176.094 0.388 0.000 1.049 31 V CA -0.488 62.061 62.300 0.415 0.000 0.932 31 V CB 1.221 33.200 31.823 0.259 0.000 1.011 31 V HN -0.120 nan 8.190 nan 0.000 0.475 32 V N 6.160 126.251 119.914 0.294 0.000 2.547 32 V HA 0.387 4.050 4.120 -0.763 0.000 0.299 32 V C -0.067 176.207 176.094 0.299 0.000 1.040 32 V CA -0.783 61.620 62.300 0.171 0.000 0.913 32 V CB 1.826 33.602 31.823 -0.078 0.000 0.992 32 V HN 0.715 nan 8.190 nan 0.000 0.449 33 L N 5.001 126.297 121.223 0.121 0.000 2.325 33 L HA 0.646 4.529 4.340 -0.763 0.000 0.284 33 L C 0.643 177.514 176.870 0.002 0.000 1.089 33 L CA 0.389 55.155 54.840 -0.122 0.000 0.836 33 L CB 0.239 41.942 42.059 -0.592 0.000 1.184 33 L HN 0.813 nan 8.230 nan 0.000 0.444 34 A N 6.765 129.629 122.820 0.074 0.000 2.406 34 A HA 0.537 4.400 4.320 -0.763 0.000 0.243 34 A C -2.316 175.277 177.584 0.015 0.000 1.082 34 A CA -1.158 50.916 52.037 0.062 0.000 0.786 34 A CB -0.604 18.436 19.000 0.067 0.000 1.029 34 A HN 0.703 nan 8.150 nan 0.000 0.495 35 P HA 0.295 nan 4.420 nan 0.000 0.266 35 P C -1.171 176.092 177.300 -0.062 0.000 1.215 35 P CA 0.633 63.710 63.100 -0.038 0.000 0.763 35 P CB 0.177 31.782 31.700 -0.158 0.000 0.806 36 L N 3.289 124.505 121.223 -0.012 0.000 2.372 36 L HA 0.312 4.195 4.340 -0.763 0.000 0.273 36 L C 0.276 177.130 176.870 -0.026 0.000 0.989 36 L CA -0.437 54.364 54.840 -0.065 0.000 0.841 36 L CB 1.718 43.715 42.059 -0.103 0.000 1.225 36 L HN 0.153 nan 8.230 nan 0.000 0.414 37 T N 3.290 117.810 114.554 -0.056 0.000 2.769 37 T HA 0.194 4.087 4.350 -0.763 0.000 0.293 37 T C 0.978 175.723 174.700 0.074 0.000 0.931 37 T CA -0.268 61.832 62.100 0.001 0.000 1.139 37 T CB 0.445 69.262 68.868 -0.084 0.000 0.881 37 T HN 0.407 nan 8.240 nan 0.000 0.532 38 R N 2.094 122.632 120.500 0.064 0.000 2.476 38 R HA 0.142 4.025 4.340 -0.763 0.000 0.276 38 R C 0.684 177.008 176.300 0.040 0.000 0.941 38 R CA -0.131 55.978 56.100 0.015 0.000 1.088 38 R CB 0.033 30.297 30.300 -0.061 0.000 1.216 38 R HN 0.751 nan 8.270 nan 0.000 0.533 39 Q N 0.696 120.555 119.800 0.098 0.000 2.434 39 Q HA -0.227 3.655 4.340 -0.763 0.000 0.299 39 Q C -0.081 175.924 176.000 0.009 0.000 1.286 39 Q CA 0.785 56.655 55.803 0.111 0.000 0.872 39 Q CB -1.234 27.627 28.738 0.204 0.000 1.193 39 Q HN 0.269 nan 8.270 nan 0.000 0.466 40 R N -0.526 119.887 120.500 -0.145 0.000 2.613 40 R HA 0.178 4.060 4.340 -0.763 0.000 0.361 40 R C -0.287 175.677 176.300 -0.560 0.000 1.072 40 R CA -0.076 55.833 56.100 -0.319 0.000 1.089 40 R CB 1.014 31.008 30.300 -0.510 0.000 1.343 40 R HN -0.062 nan 8.270 nan 0.000 0.571 41 S N 1.443 116.929 115.700 -0.358 0.000 3.158 41 S HA 0.240 4.252 4.470 -0.763 0.000 0.215 41 S C -0.551 173.899 174.600 -0.250 0.000 1.359 41 S CA -0.628 57.352 58.200 -0.367 0.000 0.974 41 S CB -0.104 62.998 63.200 -0.164 0.000 1.336 41 S HN 0.215 nan 8.310 nan 0.000 0.488 42 Y N 0.906 121.172 120.300 -0.057 0.000 2.805 42 Y HA 0.178 4.273 4.550 -0.758 0.000 0.331 42 Y C 1.683 177.477 175.900 -0.177 0.000 1.241 42 Y CA 0.368 58.406 58.100 -0.104 0.000 1.546 42 Y CB 0.010 38.437 38.460 -0.055 0.000 1.248 42 Y HN 0.773 nan 8.280 nan 0.000 0.559 43 G N 2.249 110.950 108.800 -0.166 0.000 2.153 43 G HA2 -0.383 3.119 3.960 -0.763 0.000 0.252 43 G HA3 -0.383 3.119 3.960 -0.763 0.000 0.252 43 G C -0.143 174.586 174.900 -0.285 0.000 0.994 43 G CA 0.168 45.094 45.100 -0.289 0.000 0.698 43 G HN 0.901 nan 8.290 nan 0.000 0.521 44 Y N -3.128 117.194 120.300 0.036 0.000 4.490 44 Y HA -0.208 3.884 4.550 -0.765 0.000 0.233 44 Y C 1.049 176.876 175.900 -0.123 0.000 1.101 44 Y CA 0.669 58.766 58.100 -0.005 0.000 2.010 44 Y CB -2.336 36.146 38.460 0.037 0.000 1.622 44 Y HN 0.565 nan 8.280 nan 0.000 0.675 45 I N 1.412 121.939 120.570 -0.071 0.000 2.378 45 I HA 0.359 4.072 4.170 -0.763 0.000 0.291 45 I C -2.140 173.805 176.117 -0.287 0.000 0.992 45 I CA -2.104 59.093 61.300 -0.173 0.000 1.154 45 I CB 1.981 39.898 38.000 -0.138 0.000 1.315 45 I HN -0.316 nan 8.210 nan 0.000 0.448 46 P HA 0.022 nan 4.420 nan 0.000 0.267 46 P C -0.991 176.038 177.300 -0.451 0.000 1.201 46 P CA -0.035 62.685 63.100 -0.634 0.000 0.775 46 P CB 0.476 31.498 31.700 -1.130 0.000 0.854 47 Q N 2.335 121.840 119.800 -0.492 0.000 2.496 47 Q HA 0.299 4.182 4.340 -0.763 0.000 0.286 47 Q C -1.923 173.828 176.000 -0.415 0.000 1.103 47 Q CA -1.916 53.586 55.803 -0.502 0.000 0.813 47 Q CB 0.293 28.517 28.738 -0.856 0.000 1.444 47 Q HN 0.162 nan 8.270 nan 0.000 0.443 48 P HA -0.196 nan 4.420 nan 0.000 0.215 48 P C 0.850 178.138 177.300 -0.020 0.000 1.153 48 P CA 1.822 64.867 63.100 -0.093 0.000 0.853 48 P CB 0.002 31.698 31.700 -0.007 0.000 0.788 49 H N -1.067 118.061 119.070 0.097 0.000 2.457 49 H HA 0.040 4.137 4.556 -0.765 0.000 0.297 49 H C 1.777 177.286 175.328 0.302 0.000 1.092 49 H CA 1.180 57.343 56.048 0.190 0.000 1.309 49 H CB -1.337 28.551 29.762 0.211 0.000 1.382 49 H HN 0.046 nan 8.280 nan 0.000 0.535 50 A N 1.436 124.385 122.820 0.215 0.000 2.015 50 A HA -0.044 3.819 4.320 -0.763 0.000 0.219 50 A C 2.353 180.155 177.584 0.363 0.000 1.163 50 A CA 1.305 53.580 52.037 0.397 0.000 0.646 50 A CB -0.789 18.395 19.000 0.307 0.000 0.806 50 A HN 0.473 nan 8.150 nan 0.000 0.448 51 I N -0.933 119.757 120.570 0.201 0.000 2.208 51 I HA -0.258 3.454 4.170 -0.763 0.000 0.245 51 I C 2.417 178.617 176.117 0.140 0.000 1.097 51 I CA 1.369 62.762 61.300 0.155 0.000 1.363 51 I CB -0.241 37.809 38.000 0.082 0.000 1.051 51 I HN 0.408 nan 8.210 nan 0.000 0.413 52 L N 0.139 121.445 121.223 0.138 0.000 2.109 52 L HA -0.201 3.681 4.340 -0.763 0.000 0.207 52 L C 2.551 179.446 176.870 0.042 0.000 1.086 52 L CA 1.873 56.771 54.840 0.097 0.000 0.760 52 L CB -0.786 41.344 42.059 0.118 0.000 0.910 52 L HN 0.224 nan 8.230 nan 0.000 0.437 53 H N -1.350 117.651 119.070 -0.115 0.000 2.267 53 H HA -0.237 3.857 4.556 -0.769 0.000 0.297 53 H C 1.851 176.988 175.328 -0.318 0.000 1.080 53 H CA 2.615 58.419 56.048 -0.406 0.000 1.278 53 H CB -0.472 28.751 29.762 -0.899 0.000 1.365 53 H HN 0.421 nan 8.280 nan 0.000 0.489 54 Y N -0.545 119.655 120.300 -0.166 0.000 2.421 54 Y HA -0.109 3.974 4.550 -0.779 0.000 0.292 54 Y C 3.074 178.810 175.900 -0.273 0.000 1.136 54 Y CA 1.167 59.096 58.100 -0.284 0.000 1.255 54 Y CB -0.333 38.010 38.460 -0.195 0.000 0.991 54 Y HN 0.272 nan 8.280 nan 0.000 0.552 55 S N -0.280 115.408 115.700 -0.019 0.000 2.377 55 S HA -0.183 3.829 4.470 -0.763 0.000 0.223 55 S C 1.859 176.454 174.600 -0.007 0.000 1.030 55 S CA 1.061 59.247 58.200 -0.024 0.000 0.970 55 S CB -0.134 63.073 63.200 0.011 0.000 0.830 55 S HN 0.533 nan 8.310 nan 0.000 0.473 56 Q N 0.004 119.805 119.800 0.001 0.000 2.291 56 Q HA 0.009 3.892 4.340 -0.763 0.000 0.206 56 Q C 1.698 177.751 176.000 0.089 0.000 0.976 56 Q CA 1.029 56.929 55.803 0.162 0.000 0.875 56 Q CB -0.054 28.754 28.738 0.117 0.000 0.927 56 Q HN 0.460 nan 8.270 nan 0.000 0.450 57 R N -0.267 120.169 120.500 -0.107 0.000 2.393 57 R HA 0.190 4.072 4.340 -0.763 0.000 0.244 57 R C -0.129 176.142 176.300 -0.047 0.000 0.920 57 R CA -0.183 55.861 56.100 -0.094 0.000 1.076 57 R CB 0.892 30.950 30.300 -0.404 0.000 1.119 57 R HN -0.063 nan 8.270 nan 0.000 0.524 58 S N 0.975 116.652 115.700 -0.039 0.000 2.537 58 S HA 0.311 4.323 4.470 -0.763 0.000 0.275 58 S C 0.240 174.868 174.600 0.046 0.000 1.272 58 S CA -0.486 57.696 58.200 -0.031 0.000 1.050 58 S CB 1.628 64.781 63.200 -0.078 0.000 0.961 58 S HN 0.251 nan 8.310 nan 0.000 0.496 59 T N -0.311 114.297 114.554 0.090 0.000 2.896 59 T HA 0.458 4.351 4.350 -0.763 0.000 0.297 59 T C -0.577 174.199 174.700 0.126 0.000 1.108 59 T CA -1.081 61.092 62.100 0.123 0.000 1.004 59 T CB 0.918 69.898 68.868 0.186 0.000 1.159 59 T HN 0.356 nan 8.240 nan 0.000 0.499 60 N N 0.431 119.198 118.700 0.112 0.000 2.447 60 N HA 0.342 4.624 4.740 -0.763 0.000 0.263 60 N C 1.520 177.093 175.510 0.106 0.000 1.226 60 N CA 1.575 54.682 53.050 0.096 0.000 0.906 60 N CB -0.118 38.416 38.487 0.078 0.000 1.060 60 N HN 1.314 nan 8.380 nan 0.000 0.468 61 G N 1.953 110.795 108.800 0.070 0.000 2.187 61 G HA2 -0.189 3.314 3.960 -0.763 0.000 0.261 61 G HA3 -0.189 3.314 3.960 -0.763 0.000 0.261 61 G C 0.415 175.250 174.900 -0.109 0.000 1.000 61 G CA 0.379 45.492 45.100 0.021 0.000 0.718 61 G HN 0.878 nan 8.290 nan 0.000 0.519 62 G N -0.835 107.930 108.800 -0.059 0.000 2.348 62 G HA2 0.683 4.185 3.960 -0.763 0.000 0.312 62 G HA3 0.683 4.185 3.960 -0.763 0.000 0.312 62 G C -0.297 174.544 174.900 -0.098 0.000 1.126 62 G CA -0.521 44.471 45.100 -0.181 0.000 0.865 62 G HN 0.901 nan 8.290 nan 0.000 0.474 63 L N 1.977 123.111 121.223 -0.147 0.000 2.312 63 L HA 0.703 4.586 4.340 -0.763 0.000 0.281 63 L C -0.931 175.905 176.870 -0.057 0.000 1.070 63 L CA -0.566 54.199 54.840 -0.124 0.000 0.805 63 L CB 1.235 43.156 42.059 -0.230 0.000 1.174 63 L HN 0.281 nan 8.230 nan 0.000 0.434 64 L N 6.320 127.542 121.223 -0.001 0.000 2.381 64 L HA 0.537 4.419 4.340 -0.763 0.000 0.274 64 L C -0.639 176.401 176.870 0.284 0.000 0.988 64 L CA -0.019 54.857 54.840 0.060 0.000 0.824 64 L CB 1.800 43.806 42.059 -0.088 0.000 1.263 64 L HN 0.474 nan 8.230 nan 0.000 0.410 65 I N 2.494 123.192 120.570 0.214 0.000 2.355 65 I HA 0.463 4.175 4.170 -0.763 0.000 0.288 65 I C 0.915 177.214 176.117 0.304 0.000 0.999 65 I CA -0.492 60.945 61.300 0.229 0.000 1.163 65 I CB 1.557 39.623 38.000 0.110 0.000 1.316 65 I HN 0.698 nan 8.210 nan 0.000 0.454 66 G N 4.934 113.913 108.800 0.299 0.000 2.667 66 G HA2 0.172 3.674 3.960 -0.763 0.000 0.250 66 G HA3 0.172 3.674 3.960 -0.763 0.000 0.250 66 G C 0.040 175.078 174.900 0.230 0.000 1.212 66 G CA -0.491 44.827 45.100 0.363 0.000 0.874 66 G HN 0.776 nan 8.290 nan 0.000 0.561 67 E N -0.256 120.173 120.200 0.382 0.000 2.436 67 E HA 0.316 4.208 4.350 -0.763 0.000 0.262 67 E C 0.431 177.082 176.600 0.085 0.000 1.063 67 E CA -0.150 56.371 56.400 0.202 0.000 0.944 67 E CB 0.447 30.319 29.700 0.286 0.000 0.950 67 E HN 0.532 nan 8.360 nan 0.000 0.444 68 A N 3.128 125.888 122.820 -0.100 0.000 2.561 68 A HA 0.079 3.941 4.320 -0.763 0.000 0.251 68 A C -0.097 177.635 177.584 0.247 0.000 1.062 68 A CA 0.246 52.191 52.037 -0.154 0.000 0.761 68 A CB -0.259 18.164 19.000 -0.962 0.000 0.986 68 A HN 0.562 nan 8.150 nan 0.000 0.510 69 T N 3.361 118.081 114.554 0.276 0.000 2.770 69 T HA 0.402 4.294 4.350 -0.763 0.000 0.283 69 T C 0.145 175.050 174.700 0.340 0.000 0.988 69 T CA -0.448 61.856 62.100 0.341 0.000 0.957 69 T CB 1.152 70.102 68.868 0.138 0.000 0.930 69 T HN 0.444 nan 8.240 nan 0.000 0.443 70 V N 5.224 125.334 119.914 0.328 0.000 2.585 70 V HA 0.063 3.725 4.120 -0.763 0.000 0.296 70 V C 1.755 177.926 176.094 0.128 0.000 1.035 70 V CA 0.215 62.573 62.300 0.097 0.000 1.084 70 V CB 0.158 31.976 31.823 -0.009 0.000 0.953 70 V HN 0.906 nan 8.190 nan 0.000 0.483 71 I N 2.200 122.698 120.570 -0.121 0.000 3.030 71 I HA 0.204 3.917 4.170 -0.763 0.000 0.270 71 I C 0.883 176.870 176.117 -0.217 0.000 1.211 71 I CA 0.608 61.823 61.300 -0.140 0.000 1.479 71 I CB 0.258 38.008 38.000 -0.418 0.000 1.105 71 I HN 0.668 nan 8.210 nan 0.000 0.447 72 S N -0.392 114.959 115.700 -0.582 0.000 2.643 72 S HA 0.343 4.355 4.470 -0.763 0.000 0.270 72 S C 0.232 173.929 174.600 -1.505 0.000 1.166 72 S CA -0.732 56.835 58.200 -1.056 0.000 0.815 72 S CB 1.474 64.335 63.200 -0.565 0.000 1.139 72 S HN 0.242 nan 8.310 nan 0.000 0.472 73 E N 0.746 120.040 120.200 -1.510 0.000 2.160 73 E HA -0.118 3.774 4.350 -0.763 0.000 0.195 73 E C 1.635 177.867 176.600 -0.614 0.000 0.991 73 E CA 1.753 57.564 56.400 -0.982 0.000 0.810 73 E CB -0.456 28.938 29.700 -0.510 0.000 0.742 73 E HN 0.866 nan 8.360 nan 0.000 0.466 74 T N -2.259 111.990 114.554 -0.508 0.000 3.118 74 T HA 0.039 3.931 4.350 -0.763 0.000 0.260 74 T C 1.619 175.952 174.700 -0.611 0.000 1.139 74 T CA 0.620 62.520 62.100 -0.335 0.000 1.085 74 T CB 0.233 69.052 68.868 -0.082 0.000 0.934 74 T HN 0.140 nan 8.240 nan 0.000 0.518 75 G N 0.975 109.165 108.800 -1.016 0.000 3.371 75 G HA2 0.417 3.919 3.960 -0.763 0.000 0.248 75 G HA3 0.417 3.919 3.960 -0.763 0.000 0.248 75 G C 0.213 174.527 174.900 -0.978 0.000 1.161 75 G CA -0.564 43.670 45.100 -1.444 0.000 0.796 75 G HN 0.563 nan 8.290 nan 0.000 0.539 76 I N 0.850 120.981 120.570 -0.732 0.000 2.342 76 I HA 0.437 4.149 4.170 -0.763 0.000 0.291 76 I C 1.136 176.822 176.117 -0.719 0.000 1.010 76 I CA -0.246 60.644 61.300 -0.684 0.000 1.308 76 I CB 1.924 39.568 38.000 -0.593 0.000 1.400 76 I HN 0.045 nan 8.210 nan 0.000 0.488 77 G N 5.521 113.800 108.800 -0.868 0.000 3.581 77 G HA2 0.276 3.779 3.960 -0.763 0.000 0.248 77 G HA3 0.276 3.779 3.960 -0.763 0.000 0.248 77 G C -0.363 173.606 174.900 -1.551 0.000 1.037 77 G CA 0.142 44.595 45.100 -1.078 0.000 0.902 77 G HN 0.493 nan 8.290 nan 0.000 0.512 78 Y N 0.039 119.791 120.300 -0.915 0.000 2.571 78 Y HA 0.491 4.591 4.550 -0.750 0.000 0.341 78 Y C 0.077 175.946 175.900 -0.053 0.000 1.076 78 Y CA -1.291 56.603 58.100 -0.343 0.000 1.029 78 Y CB 1.472 39.942 38.460 0.015 0.000 1.308 78 Y HN -0.252 nan 8.280 nan 0.000 0.461 79 K N 1.396 122.047 120.400 0.419 0.000 2.202 79 K HA 0.114 3.976 4.320 -0.763 0.000 0.264 79 K C -0.548 176.248 176.600 0.327 0.000 1.010 79 K CA -0.091 56.458 56.287 0.437 0.000 0.940 79 K CB 0.289 33.000 32.500 0.352 0.000 0.983 79 K HN 0.757 nan 8.250 nan 0.000 0.475 80 D N -0.198 120.328 120.400 0.209 0.000 2.811 80 D HA -0.150 4.033 4.640 -0.763 0.000 0.231 80 D C -0.020 176.392 176.300 0.186 0.000 1.157 80 D CA 0.910 54.989 54.000 0.131 0.000 0.716 80 D CB -1.758 39.135 40.800 0.155 0.000 1.077 80 D HN 0.314 nan 8.370 nan 0.000 0.428 81 V N -2.646 117.480 119.914 0.353 0.000 2.539 81 V HA 0.676 4.338 4.120 -0.763 0.000 0.292 81 V C -2.026 174.288 176.094 0.367 0.000 1.045 81 V CA -1.666 60.843 62.300 0.348 0.000 0.945 81 V CB 1.756 33.843 31.823 0.440 0.000 0.993 81 V HN -0.184 nan 8.190 nan 0.000 0.464 82 P HA 0.443 nan 4.420 nan 0.000 0.277 82 P C -0.033 177.475 177.300 0.347 0.000 1.240 82 P CA 0.267 63.518 63.100 0.252 0.000 0.798 82 P CB 1.620 33.422 31.700 0.169 0.000 0.979 83 G N 0.463 109.409 108.800 0.243 0.000 2.644 83 G HA2 0.614 4.116 3.960 -0.763 0.000 0.307 83 G HA3 0.614 4.116 3.960 -0.763 0.000 0.307 83 G C -0.919 174.122 174.900 0.234 0.000 1.250 83 G CA -0.819 44.424 45.100 0.239 0.000 0.996 83 G HN 0.548 nan 8.290 nan 0.000 0.489 84 I N 0.002 120.719 120.570 0.245 0.000 2.891 84 I HA 0.269 3.982 4.170 -0.763 0.000 0.327 84 I C 0.147 176.368 176.117 0.172 0.000 1.479 84 I CA -0.633 60.776 61.300 0.182 0.000 0.856 84 I CB 0.104 38.161 38.000 0.096 0.000 1.750 84 I HN 0.695 nan 8.210 nan 0.000 0.575 85 W N 1.605 122.923 121.300 0.031 0.000 3.008 85 W HA 0.457 4.654 4.660 -0.773 0.000 0.355 85 W C 0.219 176.750 176.519 0.020 0.000 1.095 85 W CA 0.294 57.638 57.345 -0.002 0.000 1.738 85 W CB -0.470 28.965 29.460 -0.040 0.000 1.091 85 W HN 0.162 nan 8.180 nan 0.000 0.574 86 T N -2.099 112.277 114.554 -0.297 0.000 2.908 86 T HA 0.375 4.267 4.350 -0.763 0.000 0.290 86 T C 0.721 175.364 174.700 -0.096 0.000 1.034 86 T CA -0.766 61.211 62.100 -0.205 0.000 1.010 86 T CB 2.566 71.221 68.868 -0.355 0.000 1.068 86 T HN 0.053 nan 8.240 nan 0.000 0.481 87 K N 0.635 121.013 120.400 -0.038 0.000 2.103 87 K HA -0.171 3.692 4.320 -0.763 0.000 0.207 87 K C 2.035 178.622 176.600 -0.021 0.000 1.048 87 K CA 1.698 57.980 56.287 -0.009 0.000 0.930 87 K CB -0.089 32.412 32.500 0.002 0.000 0.716 87 K HN 0.827 nan 8.250 nan 0.000 0.444 88 E N 1.239 121.406 120.200 -0.055 0.000 2.110 88 E HA -0.243 3.650 4.350 -0.763 0.000 0.193 88 E C 1.960 178.515 176.600 -0.075 0.000 0.988 88 E CA 1.319 57.681 56.400 -0.063 0.000 0.804 88 E CB 0.166 29.817 29.700 -0.080 0.000 0.745 88 E HN 0.340 nan 8.360 nan 0.000 0.458 89 Q N -0.314 119.424 119.800 -0.104 0.000 2.083 89 Q HA -0.092 3.791 4.340 -0.763 0.000 0.198 89 Q C 2.317 178.383 176.000 0.109 0.000 0.969 89 Q CA 1.283 57.043 55.803 -0.071 0.000 0.838 89 Q CB 0.177 28.838 28.738 -0.129 0.000 0.900 89 Q HN 0.177 nan 8.270 nan 0.000 0.436 90 V N 1.546 121.535 119.914 0.124 0.000 2.392 90 V HA -0.231 3.431 4.120 -0.763 0.000 0.249 90 V C 2.024 178.215 176.094 0.162 0.000 1.059 90 V CA 1.661 64.079 62.300 0.197 0.000 1.051 90 V CB -0.399 31.489 31.823 0.109 0.000 0.658 90 V HN 0.327 nan 8.190 nan 0.000 0.455 91 E N 0.172 120.417 120.200 0.075 0.000 2.152 91 E HA -0.053 3.839 4.350 -0.763 0.000 0.192 91 E C 2.311 178.929 176.600 0.030 0.000 0.983 91 E CA 1.248 57.676 56.400 0.048 0.000 0.818 91 E CB -0.356 29.353 29.700 0.016 0.000 0.758 91 E HN 0.582 nan 8.360 nan 0.000 0.467 92 A N -0.148 122.663 122.820 -0.015 0.000 2.014 92 A HA -0.115 3.748 4.320 -0.763 0.000 0.218 92 A C 1.930 179.451 177.584 -0.104 0.000 1.163 92 A CA 0.653 52.626 52.037 -0.106 0.000 0.652 92 A CB -0.838 18.032 19.000 -0.217 0.000 0.808 92 A HN 0.275 nan 8.150 nan 0.000 0.449 93 W N 0.314 121.612 121.300 -0.003 0.000 2.418 93 W HA -0.027 4.175 4.660 -0.763 0.000 0.292 93 W C 2.226 178.695 176.519 -0.083 0.000 1.213 93 W CA 1.142 58.484 57.345 -0.005 0.000 1.283 93 W CB 0.057 29.570 29.460 0.088 0.000 1.119 93 W HN 0.213 nan 8.180 nan 0.000 0.542 94 K N -0.247 120.254 120.400 0.170 0.000 2.052 94 K HA -0.241 3.621 4.320 -0.763 0.000 0.215 94 K C -0.605 176.017 176.600 0.036 0.000 1.053 94 K CA 2.071 58.396 56.287 0.064 0.000 0.934 94 K CB -1.842 30.692 32.500 0.057 0.000 0.717 94 K HN 0.102 nan 8.250 nan 0.000 0.450 95 P HA -0.110 nan 4.420 nan 0.000 0.220 95 P C 1.126 178.444 177.300 0.030 0.000 1.148 95 P CA 1.135 64.250 63.100 0.025 0.000 0.803 95 P CB 0.027 31.735 31.700 0.014 0.000 0.782 96 I N -1.546 119.059 120.570 0.058 0.000 2.233 96 I HA -0.165 3.548 4.170 -0.763 0.000 0.243 96 I C 2.191 178.325 176.117 0.029 0.000 1.093 96 I CA 1.077 62.436 61.300 0.099 0.000 1.380 96 I CB -0.834 37.299 38.000 0.221 0.000 1.067 96 I HN -0.203 nan 8.210 nan 0.000 0.413 97 V N 1.194 121.092 119.914 -0.028 0.000 2.287 97 V HA -0.310 3.353 4.120 -0.763 0.000 0.248 97 V C 2.070 178.025 176.094 -0.232 0.000 1.053 97 V CA 2.113 64.287 62.300 -0.210 0.000 1.027 97 V CB -0.734 30.840 31.823 -0.416 0.000 0.646 97 V HN 0.422 nan 8.190 nan 0.000 0.447 98 D N 0.463 120.831 120.400 -0.053 0.000 2.178 98 D HA -0.132 4.051 4.640 -0.763 0.000 0.201 98 D C 2.167 178.469 176.300 0.002 0.000 0.980 98 D CA 1.596 55.615 54.000 0.033 0.000 0.842 98 D CB -0.310 40.519 40.800 0.048 0.000 0.948 98 D HN 0.485 nan 8.370 nan 0.000 0.472 99 A N 0.593 123.393 122.820 -0.034 0.000 1.930 99 A HA -0.079 3.783 4.320 -0.763 0.000 0.217 99 A C 2.506 180.042 177.584 -0.080 0.000 1.175 99 A CA 0.834 52.852 52.037 -0.030 0.000 0.627 99 A CB -0.513 18.483 19.000 -0.007 0.000 0.815 99 A HN 0.142 nan 8.150 nan 0.000 0.443 100 V N -0.385 119.407 119.914 -0.202 0.000 2.307 100 V HA -0.208 3.454 4.120 -0.763 0.000 0.245 100 V C 2.414 178.421 176.094 -0.146 0.000 1.045 100 V CA 1.984 64.106 62.300 -0.298 0.000 1.024 100 V CB -1.037 30.383 31.823 -0.673 0.000 0.651 100 V HN 0.630 nan 8.190 nan 0.000 0.449 101 H N 0.495 119.536 119.070 -0.048 0.000 2.421 101 H HA -0.015 4.084 4.556 -0.762 0.000 0.298 101 H C 2.346 177.673 175.328 -0.002 0.000 1.087 101 H CA 1.373 57.418 56.048 -0.006 0.000 1.330 101 H CB -0.595 29.174 29.762 0.011 0.000 1.388 101 H HN 0.444 nan 8.280 nan 0.000 0.526 102 A N 0.945 123.828 122.820 0.104 0.000 2.076 102 A HA -0.151 3.712 4.320 -0.763 0.000 0.220 102 A C 2.058 179.667 177.584 0.042 0.000 1.160 102 A CA 1.389 53.462 52.037 0.060 0.000 0.653 102 A CB -0.162 18.858 19.000 0.033 0.000 0.801 102 A HN 0.311 nan 8.150 nan 0.000 0.455 103 K N -1.897 118.524 120.400 0.034 0.000 2.358 103 K HA 0.280 4.142 4.320 -0.763 0.000 0.197 103 K C 0.840 177.469 176.600 0.048 0.000 1.025 103 K CA 0.434 56.738 56.287 0.028 0.000 1.104 103 K CB 0.307 32.813 32.500 0.010 0.000 0.855 103 K HN 0.601 nan 8.250 nan 0.000 0.531 104 G N 1.349 110.194 108.800 0.074 0.000 2.132 104 G HA2 -0.221 3.282 3.960 -0.763 0.000 0.234 104 G HA3 -0.221 3.282 3.960 -0.763 0.000 0.234 104 G C 0.332 175.294 174.900 0.104 0.000 0.989 104 G CA -0.173 44.982 45.100 0.092 0.000 0.676 104 G HN 0.454 nan 8.290 nan 0.000 0.522 105 G N -0.758 108.095 108.800 0.089 0.000 2.537 105 G HA2 0.588 4.091 3.960 -0.763 0.000 0.273 105 G HA3 0.588 4.091 3.960 -0.763 0.000 0.273 105 G C -0.065 174.919 174.900 0.140 0.000 1.189 105 G CA -0.626 44.508 45.100 0.057 0.000 0.881 105 G HN 0.376 nan 8.290 nan 0.000 0.535 106 I N 0.682 121.309 120.570 0.095 0.000 2.378 106 I HA 0.348 4.060 4.170 -0.763 0.000 0.291 106 I C -0.829 175.417 176.117 0.215 0.000 0.992 106 I CA -0.753 60.638 61.300 0.151 0.000 1.154 106 I CB 1.245 39.222 38.000 -0.039 0.000 1.315 106 I HN 0.388 nan 8.210 nan 0.000 0.448 107 F N 6.136 126.177 119.950 0.151 0.000 2.449 107 F HA 0.490 4.557 4.527 -0.767 0.000 0.342 107 F C -0.956 175.114 175.800 0.449 0.000 1.127 107 F CA -0.729 57.372 58.000 0.169 0.000 0.975 107 F CB 1.401 40.349 39.000 -0.086 0.000 1.146 107 F HN 0.265 nan 8.300 nan 0.000 0.444 108 F N 4.961 125.019 119.950 0.181 0.000 2.469 108 F HA 0.333 4.387 4.527 -0.787 0.000 0.332 108 F C -0.008 175.535 175.800 -0.428 0.000 1.103 108 F CA -0.999 56.957 58.000 -0.074 0.000 0.979 108 F CB 1.386 40.384 39.000 -0.003 0.000 1.137 108 F HN 0.344 nan 8.300 nan 0.000 0.463 109 C N 5.199 124.033 119.300 -0.777 0.000 2.325 109 C HA 0.245 4.248 4.460 -0.763 0.000 0.347 109 C C 0.130 174.762 174.990 -0.597 0.000 1.263 109 C CA -0.432 57.816 59.018 -1.283 0.000 1.806 109 C CB 0.069 26.438 27.740 -2.284 0.000 2.405 109 C HN 0.819 nan 8.230 nan 0.000 0.537 110 Q N 6.123 125.693 119.800 -0.383 0.000 2.314 110 Q HA 0.449 4.331 4.340 -0.763 0.000 0.257 110 Q C -0.169 175.770 176.000 -0.101 0.000 0.975 110 Q CA -0.252 55.446 55.803 -0.175 0.000 0.933 110 Q CB 0.596 29.250 28.738 -0.141 0.000 1.195 110 Q HN 0.869 nan 8.270 nan 0.000 0.426 111 I N 1.451 122.011 120.570 -0.016 0.000 2.396 111 I HA 0.644 4.356 4.170 -0.763 0.000 0.292 111 I C -0.888 175.437 176.117 0.348 0.000 0.999 111 I CA -0.709 60.648 61.300 0.095 0.000 1.310 111 I CB 0.639 38.666 38.000 0.045 0.000 1.404 111 I HN 0.654 nan 8.210 nan 0.000 0.496 112 W N 6.953 128.272 121.300 0.033 0.000 3.107 112 W HA 0.552 4.849 4.660 -0.604 0.000 0.331 112 W C -2.046 174.430 176.519 -0.072 0.000 1.204 112 W CA -0.584 56.793 57.345 0.054 0.000 1.184 112 W CB 1.233 30.703 29.460 0.017 0.000 1.421 112 W HN 0.665 nan 8.180 nan 0.000 0.544 113 H N 4.375 123.368 119.070 -0.129 0.000 2.934 113 H HA 0.281 4.376 4.556 -0.769 0.000 0.340 113 H C 0.548 175.672 175.328 -0.340 0.000 1.008 113 H CA 0.171 55.998 56.048 -0.367 0.000 1.317 113 H CB 2.136 31.818 29.762 -0.132 0.000 1.670 113 H HN 0.513 nan 8.280 nan 0.000 0.516 114 V N 2.643 122.253 119.914 -0.507 0.000 3.041 114 V HA 0.218 3.880 4.120 -0.763 0.000 0.260 114 V C 1.438 177.690 176.094 0.263 0.000 1.105 114 V CA 1.204 63.453 62.300 -0.086 0.000 1.125 114 V CB -0.895 30.757 31.823 -0.285 0.000 0.730 114 V HN 0.983 nan 8.190 nan 0.000 0.479 115 G N 2.563 111.598 108.800 0.392 0.000 2.622 115 G HA2 -0.465 3.037 3.960 -0.763 0.000 0.307 115 G HA3 -0.465 3.037 3.960 -0.763 0.000 0.307 115 G C 1.037 176.014 174.900 0.128 0.000 1.226 115 G CA 1.484 46.742 45.100 0.264 0.000 0.997 115 G HN 0.985 nan 8.290 nan 0.000 0.551 116 R N 0.008 120.547 120.500 0.065 0.000 2.285 116 R HA 0.201 4.083 4.340 -0.763 0.000 0.213 116 R C 1.102 177.403 176.300 0.001 0.000 1.068 116 R CA 1.306 57.416 56.100 0.017 0.000 1.004 116 R CB -0.329 29.949 30.300 -0.038 0.000 0.873 116 R HN 0.473 nan 8.270 nan 0.000 0.467 117 V N 1.732 121.660 119.914 0.024 0.000 2.054 117 V HA 0.135 3.797 4.120 -0.763 0.000 0.243 117 V C 0.097 176.243 176.094 0.087 0.000 1.480 117 V CA 0.132 62.420 62.300 -0.019 0.000 1.440 117 V CB -0.393 31.528 31.823 0.163 0.000 1.489 117 V HN 0.407 nan 8.190 nan 0.000 0.502 118 S N 2.362 118.200 115.700 0.229 0.000 2.724 118 S HA 0.521 4.533 4.470 -0.763 0.000 0.278 118 S C -1.616 173.185 174.600 0.334 0.000 1.190 118 S CA -0.726 57.592 58.200 0.196 0.000 0.860 118 S CB 1.969 65.184 63.200 0.024 0.000 1.206 118 S HN 0.594 nan 8.310 nan 0.000 0.507 119 N N 0.398 119.287 118.700 0.315 0.000 2.329 119 N HA 0.315 4.597 4.740 -0.763 0.000 0.282 119 N C 0.341 175.927 175.510 0.127 0.000 1.198 119 N CA -0.394 52.770 53.050 0.190 0.000 0.790 119 N CB 1.840 40.385 38.487 0.097 0.000 1.579 119 N HN 0.777 nan 8.380 nan 0.000 0.475 120 K N 0.717 121.144 120.400 0.045 0.000 2.209 120 K HA -0.084 3.779 4.320 -0.763 0.000 0.204 120 K C 0.074 176.663 176.600 -0.019 0.000 1.048 120 K CA 1.279 57.575 56.287 0.016 0.000 0.940 120 K CB 0.055 32.554 32.500 -0.002 0.000 0.729 120 K HN 0.351 nan 8.250 nan 0.000 0.451 121 D N 0.195 120.536 120.400 -0.098 0.000 2.350 121 D HA -0.085 4.098 4.640 -0.763 0.000 0.216 121 D C 1.010 177.189 176.300 -0.201 0.000 0.968 121 D CA 0.842 54.726 54.000 -0.194 0.000 0.894 121 D CB -0.048 40.548 40.800 -0.341 0.000 0.909 121 D HN 0.283 nan 8.370 nan 0.000 0.520 122 F N 0.418 120.357 119.950 -0.018 0.000 2.717 122 F HA 0.127 4.204 4.527 -0.751 0.000 0.295 122 F C 1.282 177.046 175.800 -0.061 0.000 1.117 122 F CA -0.009 57.979 58.000 -0.020 0.000 1.361 122 F CB 0.151 39.115 39.000 -0.060 0.000 1.112 122 F HN -0.286 nan 8.300 nan 0.000 0.594 123 Q N 1.512 121.378 119.800 0.110 0.000 2.299 123 Q HA 0.239 4.122 4.340 -0.763 0.000 0.246 123 Q C -2.333 173.671 176.000 0.007 0.000 0.935 123 Q CA -2.220 53.595 55.803 0.020 0.000 0.887 123 Q CB 0.152 28.896 28.738 0.010 0.000 1.223 123 Q HN -0.017 nan 8.270 nan 0.000 0.439 124 P HA 0.046 nan 4.420 nan 0.000 0.267 124 P C -0.425 176.872 177.300 -0.006 0.000 1.209 124 P CA 0.115 63.210 63.100 -0.009 0.000 0.763 124 P CB 0.390 32.070 31.700 -0.033 0.000 0.816 125 N N 2.611 121.313 118.700 0.003 0.000 2.782 125 N HA -0.191 4.091 4.740 -0.763 0.000 0.251 125 N C 0.888 176.395 175.510 -0.006 0.000 1.101 125 N CA 1.577 54.627 53.050 -0.001 0.000 0.764 125 N CB -1.964 36.521 38.487 -0.003 0.000 1.122 125 N HN 0.857 nan 8.380 nan 0.000 0.561 126 G N -0.268 108.528 108.800 -0.006 0.000 2.179 126 G HA2 -0.363 3.139 3.960 -0.763 0.000 0.257 126 G HA3 -0.363 3.139 3.960 -0.763 0.000 0.257 126 G C 0.025 174.920 174.900 -0.008 0.000 1.010 126 G CA 0.903 45.997 45.100 -0.011 0.000 0.736 126 G HN 0.643 nan 8.290 nan 0.000 0.513 127 E N 0.444 120.640 120.200 -0.007 0.000 2.409 127 E HA 0.306 4.198 4.350 -0.763 0.000 0.257 127 E C 0.091 176.691 176.600 -0.001 0.000 1.150 127 E CA -0.244 56.151 56.400 -0.008 0.000 0.942 127 E CB 0.424 30.115 29.700 -0.015 0.000 0.979 127 E HN 0.296 nan 8.360 nan 0.000 0.447 128 D N 1.902 122.302 120.400 -0.000 0.000 2.341 128 D HA 0.171 4.353 4.640 -0.763 0.000 0.245 128 D C -2.227 174.080 176.300 0.010 0.000 1.106 128 D CA -1.449 52.556 54.000 0.009 0.000 0.905 128 D CB 0.492 41.294 40.800 0.004 0.000 1.202 128 D HN 0.103 nan 8.370 nan 0.000 0.426 129 P HA 0.182 nan 4.420 nan 0.000 0.272 129 P C -0.370 176.942 177.300 0.019 0.000 1.240 129 P CA -0.262 62.856 63.100 0.030 0.000 0.791 129 P CB 0.498 32.229 31.700 0.051 0.000 0.978 130 I N -2.199 118.391 120.570 0.034 0.000 2.525 130 I HA 0.825 4.538 4.170 -0.763 0.000 0.301 130 I C -0.072 176.034 176.117 -0.019 0.000 0.992 130 I CA -0.508 60.789 61.300 -0.005 0.000 1.162 130 I CB 2.126 40.113 38.000 -0.022 0.000 1.332 130 I HN 0.234 nan 8.210 nan 0.000 0.458 131 S N 2.094 117.747 115.700 -0.078 0.000 2.703 131 S HA 0.306 4.318 4.470 -0.763 0.000 0.273 131 S C 0.441 174.859 174.600 -0.303 0.000 1.178 131 S CA -0.172 57.940 58.200 -0.147 0.000 0.838 131 S CB 0.988 64.109 63.200 -0.130 0.000 1.178 131 S HN 1.018 nan 8.310 nan 0.000 0.494 132 C N 0.531 119.458 119.300 -0.621 0.000 2.539 132 C HA 0.506 4.508 4.460 -0.763 0.000 0.268 132 C C 1.209 175.929 174.990 -0.450 0.000 1.395 132 C CA 0.663 59.124 59.018 -0.929 0.000 1.757 132 C CB -1.665 25.017 27.740 -1.763 0.000 1.851 132 C HN 0.737 nan 8.230 nan 0.000 0.545 133 T N 0.530 114.899 114.554 -0.308 0.000 2.888 133 T HA 0.493 4.385 4.350 -0.763 0.000 0.288 133 T C -0.283 174.342 174.700 -0.125 0.000 1.063 133 T CA 0.309 62.297 62.100 -0.187 0.000 1.010 133 T CB 1.675 70.446 68.868 -0.161 0.000 1.214 133 T HN 0.437 nan 8.240 nan 0.000 0.533 134 D N -0.092 120.257 120.400 -0.086 0.000 2.431 134 D HA 0.169 4.351 4.640 -0.763 0.000 0.213 134 D C 0.362 176.637 176.300 -0.041 0.000 1.130 134 D CA -0.250 53.715 54.000 -0.057 0.000 0.834 134 D CB 0.045 40.819 40.800 -0.043 0.000 0.985 134 D HN 0.253 nan 8.370 nan 0.000 0.504 135 R N 0.374 120.843 120.500 -0.051 0.000 2.308 135 R HA 0.619 4.502 4.340 -0.763 0.000 0.305 135 R C 0.635 176.915 176.300 -0.032 0.000 1.053 135 R CA -0.394 55.685 56.100 -0.035 0.000 0.957 135 R CB 1.574 31.849 30.300 -0.042 0.000 1.022 135 R HN 0.148 nan 8.270 nan 0.000 0.461 136 G N 2.400 111.196 108.800 -0.006 0.000 2.531 136 G HA2 0.465 3.968 3.960 -0.763 0.000 0.313 136 G HA3 0.465 3.968 3.960 -0.763 0.000 0.313 136 G C -0.410 174.487 174.900 -0.005 0.000 1.238 136 G CA -0.823 44.283 45.100 0.009 0.000 0.994 136 G HN 0.321 nan 8.290 nan 0.000 0.493 137 L N 0.111 121.320 121.223 -0.022 0.000 2.399 137 L HA 0.401 4.283 4.340 -0.763 0.000 0.265 137 L C 1.189 178.124 176.870 0.108 0.000 1.089 137 L CA -0.816 53.981 54.840 -0.072 0.000 0.802 137 L CB 1.617 43.409 42.059 -0.446 0.000 1.180 137 L HN 0.682 nan 8.230 nan 0.000 0.454 138 T N -0.821 113.785 114.554 0.087 0.000 2.874 138 T HA 0.397 4.289 4.350 -0.763 0.000 0.281 138 T C -2.451 172.373 174.700 0.205 0.000 0.994 138 T CA -1.788 60.385 62.100 0.121 0.000 1.015 138 T CB 0.828 69.733 68.868 0.062 0.000 1.028 138 T HN 0.256 nan 8.240 nan 0.000 0.523 139 P HA 0.202 nan 4.420 nan 0.000 0.267 139 P C -0.551 176.799 177.300 0.084 0.000 1.200 139 P CA -0.132 62.957 63.100 -0.019 0.000 0.772 139 P CB 0.324 31.843 31.700 -0.301 0.000 0.855 140 Q N 0.824 120.691 119.800 0.111 0.000 2.423 140 Q HA 0.534 4.416 4.340 -0.763 0.000 0.278 140 Q C -0.590 175.450 176.000 0.067 0.000 1.097 140 Q CA -0.899 54.990 55.803 0.143 0.000 0.809 140 Q CB 2.095 31.003 28.738 0.284 0.000 1.391 140 Q HN 0.360 nan 8.270 nan 0.000 0.428 141 I N 2.300 122.916 120.570 0.076 0.000 2.395 141 I HA 0.184 3.896 4.170 -0.763 0.000 0.289 141 I C 0.412 176.581 176.117 0.087 0.000 1.023 141 I CA -0.209 61.129 61.300 0.062 0.000 1.350 141 I CB 0.744 38.780 38.000 0.061 0.000 1.409 141 I HN 0.500 nan 8.210 nan 0.000 0.507 142 M N 3.463 123.110 119.600 0.078 0.000 2.043 142 M HA 0.020 4.042 4.480 -0.763 0.000 0.272 142 M C 1.779 178.137 176.300 0.097 0.000 1.279 142 M CA 0.116 55.470 55.300 0.091 0.000 1.109 142 M CB 0.467 33.120 32.600 0.088 0.000 1.377 142 M HN 0.762 nan 8.290 nan 0.000 0.469 143 S N 0.735 116.495 115.700 0.099 0.000 2.383 143 S HA -0.205 3.807 4.470 -0.763 0.000 0.229 143 S C 1.111 175.797 174.600 0.142 0.000 1.030 143 S CA 1.839 60.135 58.200 0.159 0.000 1.002 143 S CB -0.974 62.396 63.200 0.283 0.000 0.829 143 S HN 0.841 nan 8.310 nan 0.000 0.467 144 N N 1.816 120.587 118.700 0.119 0.000 2.571 144 N HA 0.187 4.469 4.740 -0.763 0.000 0.189 144 N C 1.262 176.814 175.510 0.070 0.000 1.154 144 N CA 0.698 53.802 53.050 0.090 0.000 0.907 144 N CB -1.135 37.401 38.487 0.082 0.000 0.977 144 N HN 0.642 nan 8.380 nan 0.000 0.449 145 G N -0.045 108.799 108.800 0.073 0.000 2.212 145 G HA2 -0.296 3.206 3.960 -0.763 0.000 0.267 145 G HA3 -0.296 3.206 3.960 -0.763 0.000 0.267 145 G C 0.596 175.526 174.900 0.049 0.000 1.002 145 G CA 0.957 46.092 45.100 0.060 0.000 0.729 145 G HN 0.511 nan 8.290 nan 0.000 0.517 146 I N -0.989 119.611 120.570 0.049 0.000 4.244 146 I HA 0.210 3.922 4.170 -0.763 0.000 0.318 146 I C 0.225 176.367 176.117 0.041 0.000 1.282 146 I CA -0.049 61.276 61.300 0.041 0.000 1.276 146 I CB 0.277 38.300 38.000 0.039 0.000 1.183 146 I HN -0.022 nan 8.210 nan 0.000 0.431 147 D N 1.907 122.336 120.400 0.048 0.000 2.248 147 D HA 0.499 4.681 4.640 -0.763 0.000 0.246 147 D C -0.450 175.873 176.300 0.038 0.000 1.027 147 D CA -0.236 53.792 54.000 0.046 0.000 0.853 147 D CB 2.986 43.816 40.800 0.051 0.000 1.243 147 D HN -0.045 nan 8.370 nan 0.000 0.462 148 I N 1.389 121.978 120.570 0.032 0.000 2.336 148 I HA 0.342 4.055 4.170 -0.763 0.000 0.292 148 I C 0.307 176.396 176.117 -0.048 0.000 0.991 148 I CA -0.751 60.537 61.300 -0.019 0.000 1.227 148 I CB 1.581 39.559 38.000 -0.037 0.000 1.366 148 I HN 0.252 nan 8.210 nan 0.000 0.466 149 A N 5.903 128.644 122.820 -0.132 0.000 2.289 149 A HA 0.530 4.392 4.320 -0.763 0.000 0.298 149 A C -0.783 176.453 177.584 -0.580 0.000 1.208 149 A CA -0.203 51.674 52.037 -0.266 0.000 0.845 149 A CB -0.068 18.788 19.000 -0.239 0.000 1.125 149 A HN 0.737 nan 8.150 nan 0.000 0.517 150 H N 0.325 119.072 119.070 -0.539 0.000 2.533 150 H HA 0.682 4.780 4.556 -0.763 0.000 0.343 150 H C -1.121 173.762 175.328 -0.742 0.000 1.160 150 H CA -0.063 55.703 56.048 -0.470 0.000 1.218 150 H CB 1.317 30.959 29.762 -0.199 0.000 1.566 150 H HN 0.584 nan 8.280 nan 0.000 0.522 151 F N -0.165 119.863 119.950 0.130 0.000 2.563 151 F HA 0.401 4.470 4.527 -0.763 0.000 0.316 151 F C 0.295 176.136 175.800 0.068 0.000 1.076 151 F CA -0.868 57.180 58.000 0.081 0.000 0.921 151 F CB 1.938 40.965 39.000 0.046 0.000 1.209 151 F HN 0.348 nan 8.300 nan 0.000 0.462 152 T N 2.228 116.918 114.554 0.227 0.000 2.909 152 T HA 0.330 4.222 4.350 -0.763 0.000 0.286 152 T C 0.175 174.946 174.700 0.118 0.000 1.002 152 T CA -0.871 61.306 62.100 0.129 0.000 1.074 152 T CB 0.672 69.589 68.868 0.082 0.000 0.984 152 T HN 0.282 nan 8.240 nan 0.000 0.495 153 R N 3.276 123.821 120.500 0.075 0.000 2.522 153 R HA 0.168 4.050 4.340 -0.763 0.000 0.284 153 R C -2.191 174.126 176.300 0.028 0.000 1.032 153 R CA -1.191 54.936 56.100 0.045 0.000 1.049 153 R CB 0.090 30.406 30.300 0.026 0.000 0.956 153 R HN 0.472 nan 8.270 nan 0.000 0.422 154 P HA 0.193 nan 4.420 nan 0.000 0.278 154 P C -0.868 176.419 177.300 -0.022 0.000 1.266 154 P CA -0.607 62.491 63.100 -0.004 0.000 0.807 154 P CB 0.832 32.520 31.700 -0.020 0.000 1.094 155 R N 0.426 120.910 120.500 -0.026 0.000 2.474 155 R HA 0.476 4.358 4.340 -0.763 0.000 0.295 155 R C 0.013 176.279 176.300 -0.057 0.000 0.980 155 R CA -0.920 55.159 56.100 -0.035 0.000 0.934 155 R CB 1.226 31.510 30.300 -0.027 0.000 1.101 155 R HN 0.362 nan 8.270 nan 0.000 0.469 156 R N 4.137 124.599 120.500 -0.065 0.000 2.288 156 R HA 0.127 4.010 4.340 -0.763 0.000 0.330 156 R C -0.251 176.005 176.300 -0.073 0.000 1.069 156 R CA -0.300 55.747 56.100 -0.089 0.000 0.941 156 R CB 0.278 30.529 30.300 -0.082 0.000 0.998 156 R HN 0.623 nan 8.270 nan 0.000 0.452 157 L N 3.559 124.731 121.223 -0.084 0.000 2.506 157 L HA -0.004 3.878 4.340 -0.763 0.000 0.281 157 L C 1.190 178.030 176.870 -0.050 0.000 1.228 157 L CA 0.365 55.164 54.840 -0.068 0.000 0.850 157 L CB 0.496 42.507 42.059 -0.081 0.000 1.110 157 L HN 0.719 nan 8.230 nan 0.000 0.496 158 T N -1.777 112.754 114.554 -0.038 0.000 2.849 158 T HA 0.145 4.037 4.350 -0.763 0.000 0.284 158 T C 1.161 175.857 174.700 -0.006 0.000 1.004 158 T CA -0.463 61.629 62.100 -0.013 0.000 1.021 158 T CB 1.238 70.102 68.868 -0.007 0.000 1.013 158 T HN 0.643 nan 8.240 nan 0.000 0.527 159 T N 1.639 116.220 114.554 0.044 0.000 2.622 159 T HA -0.141 3.751 4.350 -0.763 0.000 0.266 159 T C 1.490 176.244 174.700 0.091 0.000 1.047 159 T CA 1.877 64.046 62.100 0.114 0.000 1.159 159 T CB -0.647 68.305 68.868 0.140 0.000 0.863 159 T HN 0.930 nan 8.240 nan 0.000 0.422 160 D N 0.680 121.115 120.400 0.058 0.000 2.363 160 D HA -0.027 4.155 4.640 -0.763 0.000 0.226 160 D C 1.601 177.910 176.300 0.015 0.000 1.020 160 D CA 0.350 54.379 54.000 0.048 0.000 0.892 160 D CB -0.341 40.482 40.800 0.039 0.000 0.900 160 D HN 0.507 nan 8.370 nan 0.000 0.531 161 E N 0.330 120.522 120.200 -0.013 0.000 2.190 161 E HA 0.000 3.893 4.350 -0.763 0.000 0.191 161 E C 2.054 178.616 176.600 -0.063 0.000 0.978 161 E CA 0.020 56.400 56.400 -0.033 0.000 0.839 161 E CB 0.048 29.724 29.700 -0.040 0.000 0.787 161 E HN 0.228 nan 8.360 nan 0.000 0.473 162 I N 1.684 122.177 120.570 -0.128 0.000 2.194 162 I HA -0.242 3.470 4.170 -0.763 0.000 0.246 162 I C -0.810 175.263 176.117 -0.074 0.000 1.093 162 I CA 1.172 62.332 61.300 -0.233 0.000 1.355 162 I CB -1.251 36.375 38.000 -0.622 0.000 1.046 162 I HN 0.146 nan 8.210 nan 0.000 0.413 163 P HA -0.189 nan 4.420 nan 0.000 0.219 163 P C 1.445 178.768 177.300 0.037 0.000 1.146 163 P CA 1.392 64.519 63.100 0.045 0.000 0.808 163 P CB -0.040 31.695 31.700 0.058 0.000 0.779 164 Q N -1.212 118.598 119.800 0.017 0.000 2.119 164 Q HA -0.112 3.770 4.340 -0.763 0.000 0.201 164 Q C 1.917 177.931 176.000 0.025 0.000 0.972 164 Q CA 1.002 56.813 55.803 0.012 0.000 0.847 164 Q CB -0.433 28.302 28.738 -0.006 0.000 0.903 164 Q HN 0.233 nan 8.270 nan 0.000 0.433 165 I N 0.144 120.735 120.570 0.036 0.000 2.252 165 I HA -0.200 3.512 4.170 -0.763 0.000 0.245 165 I C 2.320 178.561 176.117 0.207 0.000 1.102 165 I CA 1.031 62.382 61.300 0.086 0.000 1.385 165 I CB -1.208 36.845 38.000 0.088 0.000 1.064 165 I HN 0.048 nan 8.210 nan 0.000 0.414 166 V N 1.467 121.499 119.914 0.195 0.000 2.332 166 V HA -0.313 3.349 4.120 -0.763 0.000 0.248 166 V C 2.398 178.568 176.094 0.126 0.000 1.055 166 V CA 2.115 64.488 62.300 0.120 0.000 1.038 166 V CB -0.985 30.853 31.823 0.026 0.000 0.651 166 V HN 0.541 nan 8.190 nan 0.000 0.450 167 N N -0.030 118.718 118.700 0.079 0.000 2.223 167 N HA -0.214 4.069 4.740 -0.763 0.000 0.185 167 N C 1.794 177.330 175.510 0.044 0.000 1.016 167 N CA 1.429 54.509 53.050 0.050 0.000 0.863 167 N CB 0.037 38.541 38.487 0.028 0.000 0.983 167 N HN 0.646 nan 8.380 nan 0.000 0.429 168 E N -0.455 119.763 120.200 0.029 0.000 2.110 168 E HA -0.169 3.723 4.350 -0.763 0.000 0.193 168 E C 1.593 178.129 176.600 -0.106 0.000 0.988 168 E CA 0.928 57.289 56.400 -0.065 0.000 0.804 168 E CB -0.202 29.410 29.700 -0.148 0.000 0.745 168 E HN 0.433 nan 8.360 nan 0.000 0.458 169 F N 0.992 120.911 119.950 -0.051 0.000 2.186 169 F HA -0.084 3.970 4.527 -0.788 0.000 0.299 169 F C 2.596 178.351 175.800 -0.075 0.000 1.090 169 F CA 0.947 58.905 58.000 -0.070 0.000 1.307 169 F CB -0.149 38.776 39.000 -0.126 0.000 1.019 169 F HN -0.105 nan 8.300 nan 0.000 0.489 170 R N 0.479 121.044 120.500 0.108 0.000 2.080 170 R HA -0.154 3.728 4.340 -0.763 0.000 0.236 170 R C 2.139 178.445 176.300 0.011 0.000 1.137 170 R CA 1.934 58.055 56.100 0.035 0.000 0.943 170 R CB -0.657 29.656 30.300 0.022 0.000 0.846 170 R HN 0.151 nan 8.270 nan 0.000 0.431 171 V N 1.206 121.125 119.914 0.009 0.000 2.343 171 V HA -0.245 3.418 4.120 -0.763 0.000 0.247 171 V C 2.546 178.639 176.094 -0.002 0.000 1.051 171 V CA 1.912 64.216 62.300 0.007 0.000 1.036 171 V CB -0.859 30.974 31.823 0.017 0.000 0.654 171 V HN 0.564 nan 8.190 nan 0.000 0.451 172 A N 0.163 122.973 122.820 -0.018 0.000 1.883 172 A HA -0.208 3.654 4.320 -0.763 0.000 0.217 172 A C 2.461 180.000 177.584 -0.075 0.000 1.186 172 A CA 2.439 54.453 52.037 -0.039 0.000 0.624 172 A CB -0.938 18.014 19.000 -0.080 0.000 0.822 172 A HN 0.601 nan 8.150 nan 0.000 0.444 173 A N -0.372 122.410 122.820 -0.064 0.000 1.883 173 A HA -0.202 3.661 4.320 -0.763 0.000 0.217 173 A C 2.196 179.727 177.584 -0.089 0.000 1.186 173 A CA 2.323 54.301 52.037 -0.100 0.000 0.624 173 A CB -0.479 18.477 19.000 -0.072 0.000 0.822 173 A HN 0.499 nan 8.150 nan 0.000 0.444 174 R N 0.471 120.942 120.500 -0.048 0.000 2.073 174 R HA -0.115 3.768 4.340 -0.763 0.000 0.234 174 R C 1.808 178.095 176.300 -0.022 0.000 1.134 174 R CA 2.064 58.147 56.100 -0.029 0.000 0.952 174 R CB -0.579 29.715 30.300 -0.010 0.000 0.850 174 R HN 0.572 nan 8.270 nan 0.000 0.433 175 N N 0.412 119.101 118.700 -0.019 0.000 2.120 175 N HA -0.139 4.144 4.740 -0.763 0.000 0.188 175 N C 1.554 177.056 175.510 -0.013 0.000 1.024 175 N CA 1.656 54.706 53.050 -0.000 0.000 0.852 175 N CB -0.563 37.934 38.487 0.018 0.000 1.003 175 N HN 0.369 nan 8.380 nan 0.000 0.424 176 A N 1.486 124.251 122.820 -0.093 0.000 1.908 176 A HA -0.113 3.750 4.320 -0.763 0.000 0.218 176 A C 2.098 179.718 177.584 0.060 0.000 1.181 176 A CA 0.979 52.944 52.037 -0.120 0.000 0.627 176 A CB -0.453 18.287 19.000 -0.434 0.000 0.818 176 A HN 0.124 nan 8.150 nan 0.000 0.445 177 I N -0.062 120.504 120.570 -0.007 0.000 2.286 177 I HA -0.190 3.523 4.170 -0.763 0.000 0.248 177 I C 2.363 178.505 176.117 0.041 0.000 1.115 177 I CA 1.577 62.888 61.300 0.019 0.000 1.392 177 I CB -1.370 36.622 38.000 -0.013 0.000 1.065 177 I HN 0.533 nan 8.210 nan 0.000 0.418 178 E N 0.895 121.117 120.200 0.036 0.000 2.150 178 E HA -0.160 3.732 4.350 -0.763 0.000 0.193 178 E C 2.157 178.792 176.600 0.059 0.000 0.985 178 E CA 1.133 57.558 56.400 0.041 0.000 0.814 178 E CB 0.162 29.884 29.700 0.037 0.000 0.752 178 E HN 0.434 nan 8.360 nan 0.000 0.466 179 A N -0.220 122.653 122.820 0.088 0.000 2.167 179 A HA 0.119 3.981 4.320 -0.763 0.000 0.214 179 A C 1.747 179.339 177.584 0.012 0.000 1.151 179 A CA 1.245 53.341 52.037 0.098 0.000 0.735 179 A CB -0.181 18.936 19.000 0.195 0.000 0.802 179 A HN 0.449 nan 8.150 nan 0.000 0.467 180 G N -2.521 106.301 108.800 0.036 0.000 2.184 180 G HA2 -0.195 3.308 3.960 -0.763 0.000 0.206 180 G HA3 -0.195 3.308 3.960 -0.763 0.000 0.206 180 G C 0.031 174.970 174.900 0.064 0.000 0.995 180 G CA -0.168 44.954 45.100 0.036 0.000 0.651 180 G HN 0.284 nan 8.290 nan 0.000 0.511 181 F N 1.895 121.818 119.950 -0.044 0.000 2.563 181 F HA 0.254 4.335 4.527 -0.744 0.000 0.363 181 F C 1.646 177.421 175.800 -0.042 0.000 1.123 181 F CA 0.496 58.428 58.000 -0.113 0.000 1.307 181 F CB 0.602 39.373 39.000 -0.381 0.000 1.115 181 F HN -0.007 nan 8.300 nan 0.000 0.592 182 D N 1.515 122.061 120.400 0.244 0.000 2.264 182 D HA 0.081 4.263 4.640 -0.763 0.000 0.208 182 D C 0.981 177.199 176.300 -0.137 0.000 0.966 182 D CA 1.088 55.204 54.000 0.192 0.000 0.864 182 D CB 0.219 41.198 40.800 0.298 0.000 0.933 182 D HN 0.669 nan 8.370 nan 0.000 0.499 183 G N -0.562 107.857 108.800 -0.635 0.000 2.430 183 G HA2 0.418 3.920 3.960 -0.763 0.000 0.300 183 G HA3 0.418 3.920 3.960 -0.763 0.000 0.300 183 G C -1.592 172.619 174.900 -1.149 0.000 1.330 183 G CA -0.189 44.147 45.100 -1.274 0.000 0.813 183 G HN 0.122 nan 8.290 nan 0.000 0.487 184 V N -2.528 116.853 119.914 -0.888 0.000 2.962 184 V HA 0.913 4.575 4.120 -0.763 0.000 0.313 184 V C -0.762 175.240 176.094 -0.153 0.000 1.099 184 V CA -0.863 61.165 62.300 -0.454 0.000 0.971 184 V CB 1.909 33.530 31.823 -0.338 0.000 1.028 184 V HN 1.038 nan 8.190 nan 0.000 0.430 185 E N 2.826 123.009 120.200 -0.029 0.000 2.176 185 E HA 0.584 4.476 4.350 -0.763 0.000 0.267 185 E C -1.097 175.495 176.600 -0.014 0.000 0.893 185 E CA -0.914 55.517 56.400 0.051 0.000 0.761 185 E CB 1.818 31.621 29.700 0.172 0.000 1.133 185 E HN 0.807 nan 8.360 nan 0.000 0.409 186 I N 3.951 124.501 120.570 -0.033 0.000 2.416 186 I HA 0.033 3.746 4.170 -0.763 0.000 0.288 186 I C 0.259 176.408 176.117 0.053 0.000 1.051 186 I CA -0.420 60.878 61.300 -0.003 0.000 1.375 186 I CB 0.488 38.409 38.000 -0.132 0.000 1.407 186 I HN 0.508 nan 8.210 nan 0.000 0.516 187 H N 6.289 125.399 119.070 0.067 0.000 3.067 187 H HA 0.230 4.671 4.556 -0.191 0.000 0.265 187 H C 0.657 176.033 175.328 0.080 0.000 1.234 187 H CA -0.770 55.313 56.048 0.058 0.000 1.452 187 H CB 0.590 30.420 29.762 0.113 0.000 1.527 187 H HN 0.733 nan 8.280 nan 0.000 0.486 188 G N 3.024 111.973 108.800 0.248 0.000 3.805 188 G HA2 0.491 3.993 3.960 -0.763 0.000 0.290 188 G HA3 0.491 3.993 3.960 -0.763 0.000 0.290 188 G C 0.183 175.166 174.900 0.137 0.000 1.077 188 G CA 0.374 45.557 45.100 0.137 0.000 0.852 188 G HN 0.714 nan 8.290 nan 0.000 0.531 189 A N -0.822 122.160 122.820 0.271 0.000 2.470 189 A HA 0.699 4.561 4.320 -0.763 0.000 0.271 189 A C 0.482 178.142 177.584 0.126 0.000 1.269 189 A CA -0.628 51.422 52.037 0.021 0.000 0.828 189 A CB 0.160 18.915 19.000 -0.408 0.000 1.374 189 A HN 0.622 nan 8.150 nan 0.000 0.454 190 H N -1.110 118.076 119.070 0.194 0.000 2.731 190 H HA -0.182 3.898 4.556 -0.794 0.000 0.305 190 H C 1.213 176.381 175.328 -0.267 0.000 1.132 190 H CA 1.305 57.383 56.048 0.052 0.000 1.148 190 H CB -1.487 28.293 29.762 0.030 0.000 1.379 190 H HN 2.233 nan 8.280 nan 0.000 0.398 191 G N -2.102 106.663 108.800 -0.057 0.000 2.143 191 G HA2 -0.371 3.131 3.960 -0.763 0.000 0.248 191 G HA3 -0.371 3.131 3.960 -0.763 0.000 0.248 191 G C 0.027 174.791 174.900 -0.226 0.000 0.991 191 G CA 0.521 45.529 45.100 -0.152 0.000 0.689 191 G HN 0.524 nan 8.290 nan 0.000 0.522 192 Y N -1.342 119.048 120.300 0.150 0.000 2.356 192 Y HA 0.576 4.655 4.550 -0.786 0.000 0.341 192 Y C 1.797 177.809 175.900 0.186 0.000 1.343 192 Y CA -0.617 57.586 58.100 0.171 0.000 1.570 192 Y CB -0.264 38.318 38.460 0.203 0.000 1.558 192 Y HN 0.026 nan 8.280 nan 0.000 0.557 193 L N 0.735 122.221 121.223 0.438 0.000 2.011 193 L HA -0.298 3.584 4.340 -0.763 0.000 0.225 193 L C 1.878 179.061 176.870 0.522 0.000 1.084 193 L CA 1.965 57.048 54.840 0.405 0.000 0.791 193 L CB -0.947 41.352 42.059 0.400 0.000 0.898 193 L HN 0.707 nan 8.230 nan 0.000 0.440 194 I N -1.096 119.762 120.570 0.479 0.000 2.226 194 I HA -0.262 3.450 4.170 -0.763 0.000 0.245 194 I C 2.195 178.510 176.117 0.329 0.000 1.100 194 I CA 1.620 63.157 61.300 0.395 0.000 1.374 194 I CB -0.610 37.427 38.000 0.060 0.000 1.057 194 I HN 0.343 nan 8.210 nan 0.000 0.413 195 D N 0.736 121.276 120.400 0.234 0.000 2.144 195 D HA -0.187 3.995 4.640 -0.763 0.000 0.200 195 D C 2.249 178.624 176.300 0.125 0.000 0.978 195 D CA 1.272 55.358 54.000 0.144 0.000 0.833 195 D CB 0.032 40.889 40.800 0.096 0.000 0.961 195 D HN 0.285 nan 8.370 nan 0.000 0.470 196 Q N -1.145 118.735 119.800 0.132 0.000 2.135 196 Q HA -0.161 3.722 4.340 -0.763 0.000 0.204 196 Q C 1.937 177.915 176.000 -0.037 0.000 0.981 196 Q CA 1.191 57.003 55.803 0.015 0.000 0.856 196 Q CB -0.189 28.534 28.738 -0.024 0.000 0.902 196 Q HN 0.371 nan 8.270 nan 0.000 0.425 197 F N -0.395 119.578 119.950 0.038 0.000 2.259 197 F HA -0.104 3.962 4.527 -0.768 0.000 0.298 197 F C 2.127 177.957 175.800 0.050 0.000 1.088 197 F CA 0.972 58.991 58.000 0.031 0.000 1.358 197 F CB 0.025 39.083 39.000 0.097 0.000 1.040 197 F HN 0.071 nan 8.300 nan 0.000 0.505 198 M N -0.728 119.010 119.600 0.230 0.000 2.156 198 M HA -0.084 3.939 4.480 -0.763 0.000 0.264 198 M C 0.420 176.744 176.300 0.040 0.000 1.067 198 M CA 1.051 56.426 55.300 0.124 0.000 1.131 198 M CB -0.113 32.544 32.600 0.095 0.000 1.368 198 M HN -0.331 nan 8.290 nan 0.000 0.416 199 K N 2.253 122.660 120.400 0.011 0.000 2.383 199 K HA -0.001 3.862 4.320 -0.763 0.000 0.286 199 K C 0.242 176.820 176.600 -0.037 0.000 1.051 199 K CA 0.220 56.488 56.287 -0.031 0.000 0.974 199 K CB 0.476 32.947 32.500 -0.049 0.000 0.968 199 K HN 0.314 nan 8.250 nan 0.000 0.475 200 D N 1.785 122.163 120.400 -0.037 0.000 2.263 200 D HA -0.176 4.006 4.640 -0.763 0.000 0.208 200 D C 0.803 177.082 176.300 -0.035 0.000 0.971 200 D CA 1.040 55.019 54.000 -0.034 0.000 0.867 200 D CB 0.288 41.071 40.800 -0.029 0.000 0.929 200 D HN 0.266 nan 8.370 nan 0.000 0.492 201 Q N -0.126 119.655 119.800 -0.032 0.000 2.472 201 Q HA 0.081 3.963 4.340 -0.763 0.000 0.208 201 Q C 1.703 177.679 176.000 -0.041 0.000 0.958 201 Q CA 0.344 56.132 55.803 -0.024 0.000 0.932 201 Q CB 0.707 29.442 28.738 -0.004 0.000 1.007 201 Q HN 0.424 nan 8.270 nan 0.000 0.508 202 V N -0.198 119.679 119.914 -0.061 0.000 2.948 202 V HA 0.077 3.739 4.120 -0.763 0.000 0.234 202 V C 0.909 176.929 176.094 -0.123 0.000 1.205 202 V CA -0.090 62.157 62.300 -0.089 0.000 1.234 202 V CB -0.059 31.705 31.823 -0.099 0.000 1.020 202 V HN 0.221 nan 8.190 nan 0.000 0.491 203 N N 3.051 121.675 118.700 -0.126 0.000 2.416 203 N HA -0.018 4.264 4.740 -0.763 0.000 0.271 203 N C -0.474 174.977 175.510 -0.098 0.000 1.245 203 N CA 0.390 53.348 53.050 -0.152 0.000 0.940 203 N CB 0.806 39.230 38.487 -0.105 0.000 1.175 203 N HN 0.577 nan 8.380 nan 0.000 0.483 204 D N 2.103 122.439 120.400 -0.107 0.000 2.593 204 D HA 0.104 4.287 4.640 -0.763 0.000 0.241 204 D C 0.065 176.331 176.300 -0.056 0.000 1.257 204 D CA -0.299 53.660 54.000 -0.069 0.000 0.828 204 D CB 0.003 40.764 40.800 -0.065 0.000 1.049 204 D HN 0.321 nan 8.370 nan 0.000 0.490 205 R N 0.152 120.620 120.500 -0.053 0.000 2.582 205 R HA 0.370 4.252 4.340 -0.763 0.000 0.271 205 R C 0.924 177.226 176.300 0.004 0.000 1.078 205 R CA 0.033 56.122 56.100 -0.018 0.000 1.127 205 R CB 0.714 31.026 30.300 0.019 0.000 1.038 205 R HN 0.133 nan 8.270 nan 0.000 0.500 206 S N -1.060 114.647 115.700 0.012 0.000 2.559 206 S HA 0.005 4.017 4.470 -0.763 0.000 0.226 206 S C 0.230 174.843 174.600 0.022 0.000 1.000 206 S CA -0.496 57.710 58.200 0.011 0.000 0.948 206 S CB -0.098 63.104 63.200 0.003 0.000 0.870 206 S HN 0.698 nan 8.310 nan 0.000 0.497 207 D N 2.400 122.828 120.400 0.048 0.000 2.560 207 D HA 0.171 4.354 4.640 -0.763 0.000 0.277 207 D C 0.921 177.240 176.300 0.032 0.000 1.194 207 D CA -0.751 53.282 54.000 0.054 0.000 1.092 207 D CB 0.385 41.248 40.800 0.104 0.000 1.169 207 D HN 0.228 nan 8.370 nan 0.000 0.607 208 K N -1.351 119.035 120.400 -0.022 0.000 2.555 208 K HA -0.059 3.803 4.320 -0.763 0.000 0.193 208 K C 0.362 176.806 176.600 -0.260 0.000 1.032 208 K CA 0.754 56.946 56.287 -0.158 0.000 1.004 208 K CB -0.446 31.904 32.500 -0.250 0.000 0.804 208 K HN 0.273 nan 8.250 nan 0.000 0.496 209 Y N 0.796 121.138 120.300 0.070 0.000 2.555 209 Y HA 0.359 4.451 4.550 -0.763 0.000 0.259 209 Y C 0.812 176.798 175.900 0.143 0.000 1.179 209 Y CA -0.410 57.770 58.100 0.132 0.000 1.230 209 Y CB 1.335 39.917 38.460 0.203 0.000 1.146 209 Y HN 0.232 nan 8.280 nan 0.000 0.526 210 G N -2.193 106.699 108.800 0.153 0.000 2.708 210 G HA2 0.518 4.020 3.960 -0.763 0.000 0.289 210 G HA3 0.518 4.020 3.960 -0.763 0.000 0.289 210 G C 0.212 175.126 174.900 0.024 0.000 1.416 210 G CA -0.168 44.982 45.100 0.083 0.000 0.829 210 G HN 0.351 nan 8.290 nan 0.000 0.480 211 G N -0.084 108.717 108.800 0.002 0.000 3.226 211 G HA2 -0.008 3.494 3.960 -0.763 0.000 0.270 211 G HA3 -0.008 3.494 3.960 -0.763 0.000 0.270 211 G C 1.107 175.986 174.900 -0.034 0.000 1.592 211 G CA 0.851 45.941 45.100 -0.016 0.000 1.055 211 G HN 2.360 nan 8.290 nan 0.000 0.582 212 S N 1.215 116.888 115.700 -0.046 0.000 2.576 212 S HA 0.445 4.457 4.470 -0.763 0.000 0.272 212 S C 1.481 176.006 174.600 -0.125 0.000 1.352 212 S CA 0.459 58.612 58.200 -0.079 0.000 1.021 212 S CB 1.537 64.689 63.200 -0.079 0.000 0.887 212 S HN 1.651 nan 8.310 nan 0.000 0.542 213 L N 1.111 122.213 121.223 -0.202 0.000 2.127 213 L HA -0.065 3.817 4.340 -0.763 0.000 0.211 213 L C 2.544 179.112 176.870 -0.504 0.000 1.089 213 L CA 2.305 56.944 54.840 -0.334 0.000 0.757 213 L CB -1.195 40.610 42.059 -0.423 0.000 0.899 213 L HN 1.032 nan 8.230 nan 0.000 0.434 214 E N -0.770 119.157 120.200 -0.455 0.000 2.072 214 E HA -0.236 3.657 4.350 -0.763 0.000 0.191 214 E C 1.820 178.375 176.600 -0.076 0.000 0.985 214 E CA 1.615 57.841 56.400 -0.289 0.000 0.801 214 E CB -0.194 29.456 29.700 -0.083 0.000 0.750 214 E HN 0.716 nan 8.360 nan 0.000 0.452 215 N N -0.125 118.535 118.700 -0.067 0.000 2.216 215 N HA -0.069 4.213 4.740 -0.763 0.000 0.183 215 N C 1.856 177.409 175.510 0.073 0.000 1.017 215 N CA 0.635 53.672 53.050 -0.022 0.000 0.861 215 N CB 0.012 38.482 38.487 -0.028 0.000 0.986 215 N HN 0.098 nan 8.380 nan 0.000 0.428 216 R N 0.146 120.683 120.500 0.061 0.000 2.189 216 R HA 0.028 3.910 4.340 -0.763 0.000 0.223 216 R C 1.270 177.686 176.300 0.194 0.000 1.092 216 R CA 0.783 56.971 56.100 0.146 0.000 0.989 216 R CB -0.266 30.069 30.300 0.059 0.000 0.876 216 R HN 0.363 nan 8.270 nan 0.000 0.457 217 C N -0.355 119.026 119.300 0.135 0.000 2.799 217 C HA 0.198 4.200 4.460 -0.763 0.000 0.267 217 C C 2.394 177.489 174.990 0.175 0.000 1.257 217 C CA -0.675 58.451 59.018 0.179 0.000 1.702 217 C CB -0.636 27.263 27.740 0.265 0.000 1.934 217 C HN 0.445 nan 8.230 nan 0.000 0.594 218 R N 0.781 121.385 120.500 0.173 0.000 2.083 218 R HA -0.187 3.695 4.340 -0.763 0.000 0.237 218 R C 2.079 178.500 176.300 0.201 0.000 1.137 218 R CA 1.816 58.001 56.100 0.142 0.000 0.951 218 R CB -0.498 29.804 30.300 0.004 0.000 0.851 218 R HN 0.458 nan 8.270 nan 0.000 0.434 219 F N 1.106 121.102 119.950 0.076 0.000 2.065 219 F HA -0.203 3.868 4.527 -0.761 0.000 0.298 219 F C 2.170 177.842 175.800 -0.212 0.000 1.112 219 F CA 1.644 59.539 58.000 -0.175 0.000 1.212 219 F CB -0.917 37.677 39.000 -0.678 0.000 0.975 219 F HN 0.130 nan 8.300 nan 0.000 0.476 220 A N 0.559 123.244 122.820 -0.226 0.000 1.908 220 A HA -0.153 3.709 4.320 -0.763 0.000 0.218 220 A C 2.381 179.772 177.584 -0.322 0.000 1.181 220 A CA 1.915 53.733 52.037 -0.366 0.000 0.627 220 A CB -1.239 17.672 19.000 -0.148 0.000 0.818 220 A HN 0.509 nan 8.150 nan 0.000 0.445 221 L N -0.848 120.282 121.223 -0.155 0.000 2.093 221 L HA -0.172 3.710 4.340 -0.763 0.000 0.208 221 L C 2.542 179.297 176.870 -0.192 0.000 1.085 221 L CA 1.424 56.176 54.840 -0.148 0.000 0.755 221 L CB -0.652 41.433 42.059 0.043 0.000 0.904 221 L HN 0.481 nan 8.230 nan 0.000 0.435 222 E N 0.417 120.537 120.200 -0.132 0.000 2.106 222 E HA -0.186 3.706 4.350 -0.763 0.000 0.192 222 E C 2.298 178.761 176.600 -0.228 0.000 0.984 222 E CA 1.064 57.401 56.400 -0.105 0.000 0.806 222 E CB -0.042 29.661 29.700 0.004 0.000 0.750 222 E HN 0.505 nan 8.360 nan 0.000 0.458 223 I N 0.778 121.105 120.570 -0.405 0.000 2.179 223 I HA -0.245 3.468 4.170 -0.763 0.000 0.242 223 I C 2.367 178.248 176.117 -0.392 0.000 1.088 223 I CA 0.801 61.804 61.300 -0.495 0.000 1.357 223 I CB -0.249 37.215 38.000 -0.892 0.000 1.051 223 I HN -0.018 nan 8.210 nan 0.000 0.409 224 V N 0.724 120.376 119.914 -0.438 0.000 2.392 224 V HA -0.306 3.357 4.120 -0.763 0.000 0.249 224 V C 2.452 178.279 176.094 -0.444 0.000 1.059 224 V CA 2.127 64.147 62.300 -0.468 0.000 1.051 224 V CB -0.686 30.745 31.823 -0.653 0.000 0.658 224 V HN 0.478 nan 8.190 nan 0.000 0.455 225 E N 0.144 120.095 120.200 -0.416 0.000 2.047 225 E HA -0.185 3.708 4.350 -0.763 0.000 0.191 225 E C 2.278 178.819 176.600 -0.099 0.000 0.987 225 E CA 1.245 57.529 56.400 -0.193 0.000 0.799 225 E CB -0.260 29.419 29.700 -0.035 0.000 0.752 225 E HN 0.555 nan 8.360 nan 0.000 0.449 226 A N 0.385 123.139 122.820 -0.110 0.000 1.877 226 A HA -0.155 3.707 4.320 -0.763 0.000 0.216 226 A C 2.403 179.950 177.584 -0.063 0.000 1.186 226 A CA 1.590 53.588 52.037 -0.064 0.000 0.620 226 A CB -0.735 18.230 19.000 -0.057 0.000 0.822 226 A HN 0.227 nan 8.150 nan 0.000 0.443 227 V N -0.191 119.665 119.914 -0.098 0.000 2.307 227 V HA -0.217 3.446 4.120 -0.763 0.000 0.245 227 V C 3.063 179.109 176.094 -0.079 0.000 1.045 227 V CA 1.894 64.143 62.300 -0.085 0.000 1.024 227 V CB -1.297 30.460 31.823 -0.110 0.000 0.651 227 V HN 0.623 nan 8.190 nan 0.000 0.449 228 A N 0.673 123.439 122.820 -0.090 0.000 1.883 228 A HA -0.247 3.615 4.320 -0.763 0.000 0.217 228 A C 2.083 179.657 177.584 -0.017 0.000 1.186 228 A CA 2.121 54.130 52.037 -0.046 0.000 0.624 228 A CB -0.746 18.242 19.000 -0.019 0.000 0.822 228 A HN 0.602 nan 8.150 nan 0.000 0.444 229 N N -0.257 118.437 118.700 -0.009 0.000 2.104 229 N HA -0.187 4.096 4.740 -0.763 0.000 0.190 229 N C 1.738 177.244 175.510 -0.008 0.000 1.024 229 N CA 1.724 54.775 53.050 0.002 0.000 0.853 229 N CB -0.404 38.088 38.487 0.008 0.000 1.008 229 N HN 0.680 nan 8.380 nan 0.000 0.424 230 E N 1.334 121.523 120.200 -0.018 0.000 2.051 230 E HA -0.080 3.812 4.350 -0.763 0.000 0.192 230 E C 1.800 178.386 176.600 -0.023 0.000 0.991 230 E CA 1.112 57.501 56.400 -0.019 0.000 0.799 230 E CB -0.118 29.569 29.700 -0.022 0.000 0.748 230 E HN 0.602 nan 8.360 nan 0.000 0.449 231 I N -4.128 116.421 120.570 -0.035 0.000 4.154 231 I HA 0.483 4.195 4.170 -0.763 0.000 0.334 231 I C 0.460 176.559 176.117 -0.030 0.000 1.371 231 I CA 0.188 61.465 61.300 -0.038 0.000 1.110 231 I CB 0.733 38.694 38.000 -0.065 0.000 1.085 231 I HN 0.131 nan 8.210 nan 0.000 0.398 232 G N 2.283 111.070 108.800 -0.021 0.000 3.209 232 G HA2 -0.195 3.307 3.960 -0.763 0.000 0.686 232 G HA3 -0.195 3.307 3.960 -0.763 0.000 0.686 232 G C 0.405 175.303 174.900 -0.003 0.000 1.065 232 G CA -0.067 45.028 45.100 -0.008 0.000 0.812 232 G HN 0.500 nan 8.290 nan 0.000 0.573 233 S N 0.573 116.283 115.700 0.017 0.000 2.419 233 S HA -0.144 3.868 4.470 -0.763 0.000 0.233 233 S C 1.741 176.374 174.600 0.055 0.000 1.016 233 S CA 1.950 60.169 58.200 0.033 0.000 0.974 233 S CB -0.115 63.128 63.200 0.072 0.000 0.786 233 S HN 1.264 nan 8.310 nan 0.000 0.492 234 D N 0.946 121.382 120.400 0.060 0.000 2.378 234 D HA -0.065 4.117 4.640 -0.763 0.000 0.227 234 D C 1.300 177.725 176.300 0.208 0.000 1.012 234 D CA 0.282 54.344 54.000 0.104 0.000 0.905 234 D CB -0.408 40.412 40.800 0.033 0.000 0.895 234 D HN 0.463 nan 8.370 nan 0.000 0.532 235 R N -0.115 120.462 120.500 0.128 0.000 2.596 235 R HA 0.296 4.179 4.340 -0.763 0.000 0.369 235 R C -0.723 175.500 176.300 -0.128 0.000 1.042 235 R CA -0.182 55.971 56.100 0.087 0.000 1.120 235 R CB 1.618 31.914 30.300 -0.006 0.000 1.353 235 R HN 0.007 nan 8.270 nan 0.000 0.564 236 V N 0.045 119.951 119.914 -0.014 0.000 2.588 236 V HA 0.662 4.324 4.120 -0.763 0.000 0.304 236 V C 0.249 176.250 176.094 -0.155 0.000 1.042 236 V CA -0.872 61.368 62.300 -0.101 0.000 0.877 236 V CB 1.891 33.650 31.823 -0.106 0.000 0.996 236 V HN 0.296 nan 8.190 nan 0.000 0.425 237 G N 2.925 111.550 108.800 -0.291 0.000 2.714 237 G HA2 0.884 4.386 3.960 -0.763 0.000 0.292 237 G HA3 0.884 4.386 3.960 -0.763 0.000 0.292 237 G C -1.601 173.123 174.900 -0.293 0.000 1.308 237 G CA -0.704 43.945 45.100 -0.751 0.000 0.964 237 G HN 0.785 nan 8.290 nan 0.000 0.484 238 I N -0.728 119.754 120.570 -0.146 0.000 2.752 238 I HA 0.670 4.383 4.170 -0.763 0.000 0.295 238 I C -1.105 175.022 176.117 0.017 0.000 1.219 238 I CA -1.097 60.166 61.300 -0.062 0.000 1.030 238 I CB 2.290 40.220 38.000 -0.117 0.000 1.259 238 I HN 0.573 nan 8.210 nan 0.000 0.423 239 R N 7.689 128.159 120.500 -0.049 0.000 2.562 239 R HA 0.794 4.676 4.340 -0.763 0.000 0.298 239 R C -1.402 174.818 176.300 -0.132 0.000 0.961 239 R CA -0.592 55.425 56.100 -0.138 0.000 0.881 239 R CB 1.621 31.702 30.300 -0.365 0.000 1.159 239 R HN 0.718 nan 8.270 nan 0.000 0.450 240 I N -0.296 120.194 120.570 -0.133 0.000 2.994 240 I HA 0.559 4.271 4.170 -0.763 0.000 0.306 240 I C -0.992 175.065 176.117 -0.100 0.000 1.195 240 I CA -0.866 60.375 61.300 -0.099 0.000 1.001 240 I CB 2.772 40.733 38.000 -0.065 0.000 1.244 240 I HN 0.666 nan 8.210 nan 0.000 0.437 241 S N 1.441 117.094 115.700 -0.078 0.000 2.317 241 S HA 0.466 4.478 4.470 -0.763 0.000 0.144 241 S C -2.472 172.098 174.600 -0.049 0.000 1.660 241 S CA -0.917 57.275 58.200 -0.013 0.000 1.273 241 S CB 0.656 63.865 63.200 0.016 0.000 1.330 241 S HN 0.605 nan 8.310 nan 0.000 0.395 242 P HA -0.036 nan 4.420 nan 0.000 0.218 242 P C 0.651 177.706 177.300 -0.408 0.000 1.148 242 P CA 1.100 63.979 63.100 -0.368 0.000 0.822 242 P CB -0.160 31.165 31.700 -0.625 0.000 0.784 243 F N -1.067 118.886 119.950 0.005 0.000 2.743 243 F HA 0.257 4.324 4.527 -0.767 0.000 0.297 243 F C 1.566 177.341 175.800 -0.043 0.000 1.131 243 F CA -0.389 57.609 58.000 -0.004 0.000 1.426 243 F CB -0.632 38.404 39.000 0.059 0.000 1.116 243 F HN -0.193 nan 8.300 nan 0.000 0.583 244 A N -0.063 122.825 122.820 0.115 0.000 2.386 244 A HA 0.162 4.024 4.320 -0.763 0.000 0.248 244 A C 0.506 177.993 177.584 -0.162 0.000 1.082 244 A CA -0.075 52.001 52.037 0.065 0.000 0.789 244 A CB 0.033 19.212 19.000 0.297 0.000 1.025 244 A HN 0.437 nan 8.150 nan 0.000 0.490 245 H N 0.338 119.313 119.070 -0.159 0.000 2.784 245 H HA 0.113 4.213 4.556 -0.761 0.000 0.273 245 H C -0.749 174.512 175.328 -0.110 0.000 1.112 245 H CA -0.172 55.808 56.048 -0.113 0.000 1.162 245 H CB 0.101 29.794 29.762 -0.115 0.000 1.586 245 H HN 0.692 nan 8.280 nan 0.000 0.548 246 Y N 2.086 122.446 120.300 0.100 0.000 2.805 246 Y HA -0.161 3.941 4.550 -0.745 0.000 0.337 246 Y C 1.292 177.167 175.900 -0.042 0.000 1.252 246 Y CA 0.313 58.433 58.100 0.033 0.000 1.515 246 Y CB 0.076 38.549 38.460 0.021 0.000 1.305 246 Y HN 0.256 nan 8.280 nan 0.000 0.600 247 N N 2.054 120.820 118.700 0.110 0.000 2.727 247 N HA -0.268 4.014 4.740 -0.763 0.000 0.249 247 N C -0.430 175.047 175.510 -0.055 0.000 1.048 247 N CA 1.195 54.218 53.050 -0.046 0.000 0.714 247 N CB -1.147 37.246 38.487 -0.158 0.000 0.959 247 N HN 0.899 nan 8.380 nan 0.000 0.544 248 E N -2.900 117.297 120.200 -0.005 0.000 2.328 248 E HA -0.263 3.630 4.350 -0.763 0.000 0.233 248 E C 0.020 176.614 176.600 -0.009 0.000 1.219 248 E CA 0.825 57.225 56.400 0.002 0.000 0.717 248 E CB -1.316 28.369 29.700 -0.025 0.000 1.210 248 E HN 0.618 nan 8.360 nan 0.000 0.381 249 A N 0.934 123.748 122.820 -0.010 0.000 3.215 249 A HA 0.548 4.411 4.320 -0.763 0.000 0.320 249 A C 0.625 178.149 177.584 -0.099 0.000 1.084 249 A CA 0.171 52.182 52.037 -0.043 0.000 0.969 249 A CB 0.556 19.531 19.000 -0.042 0.000 1.064 249 A HN 0.297 nan 8.150 nan 0.000 0.513 250 G N -0.348 108.404 108.800 -0.081 0.000 2.477 250 G HA2 0.494 3.996 3.960 -0.763 0.000 0.304 250 G HA3 0.494 3.996 3.960 -0.763 0.000 0.304 250 G C -0.962 173.867 174.900 -0.117 0.000 1.175 250 G CA -0.248 44.711 45.100 -0.235 0.000 0.907 250 G HN 0.353 nan 8.290 nan 0.000 0.509 251 D N -0.933 119.388 120.400 -0.133 0.000 2.619 251 D HA 0.251 4.433 4.640 -0.763 0.000 0.241 251 D C 1.291 177.589 176.300 -0.003 0.000 1.087 251 D CA -0.331 53.633 54.000 -0.061 0.000 0.851 251 D CB 2.026 42.773 40.800 -0.088 0.000 1.474 251 D HN 0.354 nan 8.370 nan 0.000 0.478 252 T N 0.077 114.637 114.554 0.010 0.000 3.160 252 T HA 0.024 3.916 4.350 -0.763 0.000 0.257 252 T C 0.656 175.377 174.700 0.035 0.000 1.147 252 T CA 0.160 62.280 62.100 0.033 0.000 1.064 252 T CB -0.010 68.872 68.868 0.022 0.000 0.949 252 T HN 0.310 nan 8.240 nan 0.000 0.526 253 N N 0.879 119.590 118.700 0.018 0.000 2.732 253 N HA 0.232 4.515 4.740 -0.763 0.000 0.230 253 N C -2.734 172.773 175.510 -0.004 0.000 1.487 253 N CA -1.075 51.990 53.050 0.027 0.000 0.765 253 N CB 1.609 40.106 38.487 0.017 0.000 1.384 253 N HN 0.029 nan 8.380 nan 0.000 0.530 254 P HA -0.111 nan 4.420 nan 0.000 0.216 254 P C 1.242 178.383 177.300 -0.265 0.000 1.154 254 P CA 1.667 64.652 63.100 -0.192 0.000 0.865 254 P CB 0.356 32.012 31.700 -0.074 0.000 0.789 255 T N -0.744 113.830 114.554 0.033 0.000 2.708 255 T HA -0.133 3.760 4.350 -0.763 0.000 0.266 255 T C 1.934 176.669 174.700 0.058 0.000 1.037 255 T CA 1.672 63.848 62.100 0.128 0.000 1.146 255 T CB -1.002 68.005 68.868 0.231 0.000 0.865 255 T HN 0.072 nan 8.240 nan 0.000 0.435 256 A N 1.278 124.128 122.820 0.050 0.000 1.929 256 A HA 0.077 3.940 4.320 -0.763 0.000 0.216 256 A C 2.237 179.861 177.584 0.068 0.000 1.176 256 A CA 1.022 53.098 52.037 0.064 0.000 0.628 256 A CB -0.716 18.315 19.000 0.051 0.000 0.816 256 A HN 0.394 nan 8.150 nan 0.000 0.444 257 L N 0.287 121.512 121.223 0.003 0.000 2.046 257 L HA -0.027 3.855 4.340 -0.763 0.000 0.208 257 L C 2.270 179.151 176.870 0.019 0.000 1.077 257 L CA 2.459 57.299 54.840 0.000 0.000 0.747 257 L CB -1.149 40.865 42.059 -0.075 0.000 0.896 257 L HN 0.263 nan 8.230 nan 0.000 0.432 258 G N -0.572 108.185 108.800 -0.072 0.000 2.402 258 G HA2 -0.248 3.254 3.960 -0.763 0.000 0.216 258 G HA3 -0.248 3.254 3.960 -0.763 0.000 0.216 258 G C 1.569 176.502 174.900 0.055 0.000 1.162 258 G CA 0.832 45.901 45.100 -0.052 0.000 0.777 258 G HN 0.422 nan 8.290 nan 0.000 0.539 259 L N -0.712 120.559 121.223 0.081 0.000 2.093 259 L HA 0.067 3.950 4.340 -0.763 0.000 0.208 259 L C 2.468 179.395 176.870 0.096 0.000 1.085 259 L CA 1.523 56.421 54.840 0.096 0.000 0.755 259 L CB -0.608 41.510 42.059 0.097 0.000 0.904 259 L HN 0.321 nan 8.230 nan 0.000 0.435 260 Y N -0.974 119.343 120.300 0.028 0.000 2.145 260 Y HA -0.285 3.805 4.550 -0.766 0.000 0.286 260 Y C 2.428 178.355 175.900 0.045 0.000 1.145 260 Y CA 2.076 60.196 58.100 0.033 0.000 1.148 260 Y CB -0.109 38.364 38.460 0.020 0.000 0.981 260 Y HN 0.133 nan 8.280 nan 0.000 0.507 261 M N -0.206 119.461 119.600 0.111 0.000 2.067 261 M HA -0.172 3.850 4.480 -0.763 0.000 0.260 261 M C 2.399 178.702 176.300 0.004 0.000 1.069 261 M CA 1.989 57.319 55.300 0.049 0.000 1.117 261 M CB -1.590 31.049 32.600 0.066 0.000 1.334 261 M HN 0.388 nan 8.290 nan 0.000 0.407 262 V N -1.600 118.336 119.914 0.036 0.000 2.343 262 V HA -0.218 3.444 4.120 -0.763 0.000 0.247 262 V C 1.892 178.082 176.094 0.159 0.000 1.051 262 V CA 1.822 64.180 62.300 0.096 0.000 1.036 262 V CB -1.295 30.624 31.823 0.160 0.000 0.654 262 V HN 0.450 nan 8.190 nan 0.000 0.451 263 E N 1.219 121.442 120.200 0.039 0.000 2.077 263 E HA -0.136 3.757 4.350 -0.763 0.000 0.193 263 E C 2.400 178.963 176.600 -0.062 0.000 0.989 263 E CA 1.624 58.016 56.400 -0.013 0.000 0.800 263 E CB -0.279 29.372 29.700 -0.082 0.000 0.746 263 E HN 0.682 nan 8.360 nan 0.000 0.452 264 S N 0.904 116.510 115.700 -0.157 0.000 2.447 264 S HA -0.036 3.977 4.470 -0.763 0.000 0.233 264 S C 1.894 176.560 174.600 0.110 0.000 1.006 264 S CA 0.612 58.740 58.200 -0.119 0.000 0.957 264 S CB -0.019 63.048 63.200 -0.221 0.000 0.773 264 S HN 0.176 nan 8.310 nan 0.000 0.507 265 L N 1.432 122.763 121.223 0.181 0.000 2.418 265 L HA 0.080 3.962 4.340 -0.763 0.000 0.218 265 L C 1.929 179.015 176.870 0.361 0.000 1.125 265 L CA 0.247 55.300 54.840 0.354 0.000 0.835 265 L CB -0.442 41.761 42.059 0.240 0.000 0.953 265 L HN 0.204 nan 8.230 nan 0.000 0.454 266 N N 1.439 120.269 118.700 0.217 0.000 2.223 266 N HA -0.193 4.089 4.740 -0.763 0.000 0.185 266 N C 1.734 177.236 175.510 -0.014 0.000 1.016 266 N CA 1.333 54.433 53.050 0.083 0.000 0.863 266 N CB -0.087 38.399 38.487 -0.002 0.000 0.983 266 N HN 0.529 nan 8.380 nan 0.000 0.429 267 K N -0.244 120.079 120.400 -0.128 0.000 2.362 267 K HA -0.091 3.772 4.320 -0.763 0.000 0.200 267 K C 0.905 177.310 176.600 -0.325 0.000 1.046 267 K CA 0.999 57.116 56.287 -0.284 0.000 0.952 267 K CB -0.286 31.947 32.500 -0.446 0.000 0.753 267 K HN 0.245 nan 8.250 nan 0.000 0.466 268 Y N 1.280 121.590 120.300 0.017 0.000 2.511 268 Y HA 0.033 4.129 4.550 -0.756 0.000 0.279 268 Y C 0.120 176.033 175.900 0.023 0.000 1.157 268 Y CA 0.139 58.248 58.100 0.015 0.000 1.300 268 Y CB 0.216 38.684 38.460 0.013 0.000 1.052 268 Y HN 0.192 nan 8.280 nan 0.000 0.529 269 D N 1.099 121.582 120.400 0.138 0.000 2.723 269 D HA -0.211 3.972 4.640 -0.763 0.000 0.236 269 D C -0.353 176.023 176.300 0.126 0.000 1.138 269 D CA 0.301 54.357 54.000 0.094 0.000 0.676 269 D CB -0.970 39.863 40.800 0.054 0.000 1.069 269 D HN 0.290 nan 8.370 nan 0.000 0.430 270 L N -0.338 120.991 121.223 0.177 0.000 2.476 270 L HA 0.323 4.205 4.340 -0.763 0.000 0.255 270 L C 2.225 179.190 176.870 0.159 0.000 1.218 270 L CA 0.140 55.068 54.840 0.146 0.000 0.819 270 L CB 0.207 42.349 42.059 0.138 0.000 1.119 270 L HN 0.087 nan 8.230 nan 0.000 0.485 271 A N 0.666 123.559 122.820 0.121 0.000 2.016 271 A HA 0.025 3.888 4.320 -0.763 0.000 0.217 271 A C 0.123 177.868 177.584 0.269 0.000 1.162 271 A CA 1.275 53.439 52.037 0.212 0.000 0.662 271 A CB -0.201 18.997 19.000 0.331 0.000 0.812 271 A HN 0.745 nan 8.150 nan 0.000 0.450 272 Y N -5.114 115.314 120.300 0.214 0.000 2.889 272 Y HA 0.489 4.559 4.550 -0.801 0.000 0.379 272 Y C -1.271 174.687 175.900 0.097 0.000 1.179 272 Y CA -2.094 56.120 58.100 0.189 0.000 1.178 272 Y CB -0.138 38.349 38.460 0.045 0.000 1.460 272 Y HN 0.167 nan 8.280 nan 0.000 0.472 273 C N 2.995 122.501 119.300 0.344 0.000 2.369 273 C HA 0.654 4.656 4.460 -0.763 0.000 0.322 273 C C -1.271 173.686 174.990 -0.055 0.000 1.258 273 C CA -0.125 58.872 59.018 -0.036 0.000 1.487 273 C CB -0.023 27.300 27.740 -0.695 0.000 2.165 273 C HN 0.965 nan 8.230 nan 0.000 0.483 274 H N 4.593 123.597 119.070 -0.110 0.000 2.551 274 H HA 0.688 4.852 4.556 -0.655 0.000 0.321 274 H C -1.160 173.986 175.328 -0.304 0.000 1.028 274 H CA -0.179 55.705 56.048 -0.273 0.000 1.215 274 H CB 1.329 31.006 29.762 -0.142 0.000 1.414 274 H HN 0.537 nan 8.280 nan 0.000 0.480 275 V N 5.943 125.780 119.914 -0.128 0.000 2.604 275 V HA 0.261 3.923 4.120 -0.763 0.000 0.305 275 V C 0.006 176.135 176.094 0.059 0.000 1.043 275 V CA -0.970 61.280 62.300 -0.083 0.000 0.888 275 V CB 2.053 33.792 31.823 -0.139 0.000 0.995 275 V HN 0.496 nan 8.190 nan 0.000 0.429 276 V N 3.653 123.622 119.914 0.093 0.000 2.498 276 V HA 0.278 3.941 4.120 -0.763 0.000 0.279 276 V C 0.492 176.727 176.094 0.235 0.000 1.048 276 V CA -0.601 61.798 62.300 0.164 0.000 0.967 276 V CB 1.264 33.192 31.823 0.174 0.000 0.988 276 V HN 0.834 nan 8.190 nan 0.000 0.473 277 E N 6.213 126.548 120.200 0.224 0.000 2.415 277 E HA 0.149 4.042 4.350 -0.763 0.000 0.262 277 E C -2.158 174.541 176.600 0.164 0.000 1.038 277 E CA -1.298 55.215 56.400 0.188 0.000 0.921 277 E CB 0.417 30.201 29.700 0.140 0.000 0.950 277 E HN 0.474 nan 8.360 nan 0.000 0.438 278 P HA 0.104 nan 4.420 nan 0.000 0.271 278 P C -0.007 177.311 177.300 0.030 0.000 1.216 278 P CA 0.071 63.196 63.100 0.041 0.000 0.776 278 P CB 0.465 32.022 31.700 -0.238 0.000 0.881 291 E N 0.734 120.838 120.200 -0.161 0.000 2.187 291 E HA 0.715 4.607 4.350 -0.763 0.000 0.268 291 E C -1.105 175.220 176.600 -0.460 0.000 0.896 291 E CA -0.547 55.604 56.400 -0.414 0.000 0.766 291 E CB 2.170 31.411 29.700 -0.766 0.000 1.142 291 E HN 0.427 nan 8.360 nan 0.000 0.408 292 S N 2.440 117.941 115.700 -0.333 0.000 2.579 292 S HA 0.381 4.394 4.470 -0.763 0.000 0.272 292 S C -0.043 174.611 174.600 0.090 0.000 1.141 292 S CA -0.607 57.518 58.200 -0.125 0.000 0.843 292 S CB 0.922 64.109 63.200 -0.022 0.000 1.122 292 S HN 0.558 nan 8.310 nan 0.000 0.468 293 L N 2.812 124.132 121.223 0.162 0.000 2.590 293 L HA 0.175 4.057 4.340 -0.763 0.000 0.227 293 L C 1.860 178.833 176.870 0.172 0.000 1.099 293 L CA 0.173 55.206 54.840 0.321 0.000 0.872 293 L CB -0.225 42.103 42.059 0.448 0.000 1.088 293 L HN 0.516 nan 8.230 nan 0.000 0.479 294 V N 1.291 121.260 119.914 0.092 0.000 2.252 294 V HA -0.218 3.445 4.120 -0.763 0.000 0.249 294 V C -0.047 176.034 176.094 -0.021 0.000 1.056 294 V CA 2.298 64.606 62.300 0.013 0.000 1.022 294 V CB -1.561 30.274 31.823 0.019 0.000 0.641 294 V HN 0.330 nan 8.190 nan 0.000 0.445 295 P HA -0.187 nan 4.420 nan 0.000 0.215 295 P C 1.993 179.299 177.300 0.009 0.000 1.157 295 P CA 1.775 64.894 63.100 0.032 0.000 0.874 295 P CB -0.144 31.604 31.700 0.080 0.000 0.790 296 M N -1.835 117.792 119.600 0.045 0.000 2.117 296 M HA -0.173 3.849 4.480 -0.763 0.000 0.262 296 M C 2.400 178.577 176.300 -0.204 0.000 1.065 296 M CA 1.590 56.916 55.300 0.043 0.000 1.114 296 M CB -0.567 32.168 32.600 0.225 0.000 1.361 296 M HN -0.189 nan 8.290 nan 0.000 0.408 297 R N 1.274 121.429 120.500 -0.576 0.000 2.096 297 R HA -0.118 3.765 4.340 -0.763 0.000 0.235 297 R C 1.773 177.852 176.300 -0.369 0.000 1.127 297 R CA 1.700 57.194 56.100 -1.011 0.000 0.968 297 R CB -0.298 29.476 30.300 -0.877 0.000 0.861 297 R HN 0.414 nan 8.270 nan 0.000 0.440 298 K N -0.494 119.788 120.400 -0.197 0.000 2.057 298 K HA -0.024 3.838 4.320 -0.763 0.000 0.206 298 K C 1.983 178.550 176.600 -0.055 0.000 1.050 298 K CA 1.344 57.572 56.287 -0.097 0.000 0.935 298 K CB -0.074 32.392 32.500 -0.056 0.000 0.715 298 K HN 0.153 nan 8.250 nan 0.000 0.439 299 A N 0.399 123.207 122.820 -0.021 0.000 2.067 299 A HA -0.081 3.781 4.320 -0.763 0.000 0.217 299 A C 0.614 178.239 177.584 0.069 0.000 1.156 299 A CA 0.297 52.347 52.037 0.022 0.000 0.683 299 A CB -0.286 18.741 19.000 0.044 0.000 0.808 299 A HN 0.334 nan 8.150 nan 0.000 0.455 300 Y N 0.671 120.937 120.300 -0.058 0.000 2.316 300 Y HA 0.268 4.367 4.550 -0.752 0.000 0.331 300 Y C 0.788 176.686 175.900 -0.003 0.000 1.083 300 Y CA -0.778 57.323 58.100 0.002 0.000 1.206 300 Y CB 0.841 39.349 38.460 0.079 0.000 1.195 300 Y HN -0.034 nan 8.280 nan 0.000 0.497 301 K N 4.099 124.126 120.400 -0.622 0.000 2.393 301 K HA 0.213 4.075 4.320 -0.763 0.000 0.193 301 K C 0.620 176.913 176.600 -0.511 0.000 1.026 301 K CA 0.424 56.447 56.287 -0.440 0.000 1.064 301 K CB 0.398 32.733 32.500 -0.276 0.000 0.833 301 K HN 0.838 nan 8.250 nan 0.000 0.521 302 G N 0.296 108.488 108.800 -1.014 0.000 2.857 302 G HA2 0.203 3.705 3.960 -0.763 0.000 0.217 302 G HA3 0.203 3.705 3.960 -0.763 0.000 0.217 302 G C -0.736 174.208 174.900 0.074 0.000 1.357 302 G CA -0.393 44.478 45.100 -0.382 0.000 1.033 302 G HN -0.040 nan 8.290 nan 0.000 0.571 303 T N 0.798 115.524 114.554 0.287 0.000 2.834 303 T HA 0.255 4.148 4.350 -0.763 0.000 0.298 303 T C -1.066 173.924 174.700 0.484 0.000 0.966 303 T CA 0.475 62.764 62.100 0.315 0.000 1.141 303 T CB 0.276 69.293 68.868 0.248 0.000 0.905 303 T HN 0.217 nan 8.240 nan 0.000 0.535 304 F N 4.655 124.712 119.950 0.177 0.000 2.388 304 F HA 0.554 4.637 4.527 -0.739 0.000 0.358 304 F C -0.394 175.365 175.800 -0.068 0.000 1.122 304 F CA -1.470 56.599 58.000 0.115 0.000 1.056 304 F CB 0.483 39.565 39.000 0.137 0.000 1.155 304 F HN 0.416 nan 8.300 nan 0.000 0.461 305 I N 6.997 127.264 120.570 -0.505 0.000 2.377 305 I HA 0.467 4.179 4.170 -0.763 0.000 0.293 305 I C -0.672 174.981 176.117 -0.772 0.000 0.987 305 I CA -1.077 59.819 61.300 -0.672 0.000 1.185 305 I CB 1.581 38.959 38.000 -1.035 0.000 1.341 305 I HN 0.367 nan 8.210 nan 0.000 0.455 306 V N 2.802 122.388 119.914 -0.548 0.000 2.919 306 V HA 1.042 4.705 4.120 -0.763 0.000 0.316 306 V C -0.310 175.608 176.094 -0.293 0.000 1.077 306 V CA -0.514 61.590 62.300 -0.327 0.000 0.977 306 V CB 1.636 33.398 31.823 -0.103 0.000 1.039 306 V HN 0.894 nan 8.190 nan 0.000 0.441 307 A N 0.927 123.759 122.820 0.020 0.000 2.612 307 A HA 0.995 4.857 4.320 -0.763 0.000 0.293 307 A C -0.013 177.733 177.584 0.269 0.000 1.075 307 A CA -0.342 51.757 52.037 0.103 0.000 0.680 307 A CB 1.361 20.470 19.000 0.182 0.000 1.279 307 A HN 2.817 nan 8.150 nan 0.000 0.411 308 G N -0.529 108.428 108.800 0.262 0.000 2.730 308 G HA2 0.552 4.054 3.960 -0.763 0.000 0.644 308 G HA3 0.552 4.054 3.960 -0.763 0.000 0.644 308 G C 1.128 176.076 174.900 0.080 0.000 1.168 308 G CA 0.862 46.071 45.100 0.180 0.000 1.240 308 G HN 2.860 nan 8.290 nan 0.000 0.551 309 G N -0.309 108.539 108.800 0.079 0.000 2.136 309 G HA2 -0.194 3.309 3.960 -0.763 0.000 0.242 309 G HA3 -0.194 3.309 3.960 -0.763 0.000 0.242 309 G C 0.478 175.355 174.900 -0.039 0.000 0.989 309 G CA 0.812 45.920 45.100 0.014 0.000 0.682 309 G HN 1.475 nan 8.290 nan 0.000 0.522 310 Y N 1.204 121.519 120.300 0.025 0.000 2.300 310 Y HA 0.491 4.581 4.550 -0.766 0.000 0.328 310 Y C 1.011 177.106 175.900 0.325 0.000 1.270 310 Y CA 0.340 58.478 58.100 0.063 0.000 1.352 310 Y CB 0.987 39.322 38.460 -0.208 0.000 1.286 310 Y HN 0.498 nan 8.280 nan 0.000 0.536 311 D N -1.549 119.144 120.400 0.488 0.000 2.781 311 D HA 0.294 4.476 4.640 -0.763 0.000 0.295 311 D C 0.675 177.018 176.300 0.072 0.000 1.143 311 D CA -0.919 53.289 54.000 0.347 0.000 1.076 311 D CB 0.649 41.543 40.800 0.157 0.000 1.444 311 D HN 0.315 nan 8.370 nan 0.000 0.567 312 R N -0.279 119.974 120.500 -0.410 0.000 2.075 312 R HA -0.148 3.734 4.340 -0.763 0.000 0.232 312 R C 1.817 177.907 176.300 -0.350 0.000 1.126 312 R CA 1.676 57.218 56.100 -0.930 0.000 0.963 312 R CB -0.144 29.569 30.300 -0.979 0.000 0.858 312 R HN 0.679 nan 8.270 nan 0.000 0.435 313 E N 0.365 120.469 120.200 -0.160 0.000 2.017 313 E HA -0.216 3.676 4.350 -0.763 0.000 0.193 313 E C 1.112 177.715 176.600 0.004 0.000 0.997 313 E CA 1.758 58.118 56.400 -0.066 0.000 0.804 313 E CB -0.123 29.555 29.700 -0.037 0.000 0.757 313 E HN 0.337 nan 8.360 nan 0.000 0.448 314 D N -0.062 120.376 120.400 0.063 0.000 2.218 314 D HA -0.105 4.077 4.640 -0.763 0.000 0.204 314 D C 1.769 178.256 176.300 0.312 0.000 0.976 314 D CA 1.157 55.245 54.000 0.146 0.000 0.853 314 D CB -0.546 40.288 40.800 0.058 0.000 0.939 314 D HN 0.406 nan 8.370 nan 0.000 0.481 315 G N 1.117 110.085 108.800 0.279 0.000 2.434 315 G HA2 -0.266 3.237 3.960 -0.763 0.000 0.214 315 G HA3 -0.266 3.237 3.960 -0.763 0.000 0.214 315 G C 1.650 176.589 174.900 0.066 0.000 1.202 315 G CA 0.378 45.582 45.100 0.173 0.000 0.788 315 G HN 0.167 nan 8.290 nan 0.000 0.539 316 N N 0.438 119.145 118.700 0.011 0.000 2.094 316 N HA -0.120 4.163 4.740 -0.763 0.000 0.191 316 N C 2.196 177.721 175.510 0.025 0.000 1.023 316 N CA 1.100 54.149 53.050 -0.002 0.000 0.857 316 N CB -0.347 38.117 38.487 -0.038 0.000 1.013 316 N HN 0.369 nan 8.380 nan 0.000 0.426 317 R N 0.791 121.317 120.500 0.043 0.000 2.096 317 R HA -0.016 3.866 4.340 -0.763 0.000 0.235 317 R C 1.997 178.339 176.300 0.071 0.000 1.127 317 R CA 1.311 57.440 56.100 0.049 0.000 0.968 317 R CB -0.125 30.204 30.300 0.048 0.000 0.861 317 R HN 0.171 nan 8.270 nan 0.000 0.440 318 A N 0.923 123.811 122.820 0.113 0.000 1.930 318 A HA -0.087 3.775 4.320 -0.763 0.000 0.217 318 A C 2.139 179.763 177.584 0.065 0.000 1.175 318 A CA 0.994 53.103 52.037 0.121 0.000 0.627 318 A CB -0.388 18.721 19.000 0.182 0.000 0.815 318 A HN 0.320 nan 8.150 nan 0.000 0.443 319 L N -0.520 120.727 121.223 0.040 0.000 2.027 319 L HA -0.148 3.735 4.340 -0.763 0.000 0.206 319 L C 2.465 179.352 176.870 0.029 0.000 1.074 319 L CA 0.803 55.660 54.840 0.028 0.000 0.745 319 L CB -0.452 41.619 42.059 0.019 0.000 0.898 319 L HN 0.286 nan 8.230 nan 0.000 0.433 320 I N 0.402 120.989 120.570 0.027 0.000 2.226 320 I HA -0.252 3.460 4.170 -0.763 0.000 0.245 320 I C 1.940 178.071 176.117 0.022 0.000 1.100 320 I CA 1.652 62.965 61.300 0.022 0.000 1.374 320 I CB -0.682 37.328 38.000 0.018 0.000 1.057 320 I HN 0.398 nan 8.210 nan 0.000 0.413 321 E N 0.280 120.498 120.200 0.030 0.000 2.416 321 E HA -0.104 3.788 4.350 -0.763 0.000 0.189 321 E C -0.018 176.598 176.600 0.026 0.000 1.091 321 E CA 0.080 56.496 56.400 0.027 0.000 0.889 321 E CB -0.239 29.481 29.700 0.033 0.000 1.015 321 E HN 0.306 nan 8.360 nan 0.000 0.479 322 D N 0.669 121.085 120.400 0.026 0.000 2.837 322 D HA -0.218 3.964 4.640 -0.763 0.000 0.230 322 D C 0.542 176.858 176.300 0.026 0.000 1.152 322 D CA 0.680 54.692 54.000 0.021 0.000 0.736 322 D CB -0.621 40.183 40.800 0.006 0.000 1.084 322 D HN 0.186 nan 8.370 nan 0.000 0.429 323 R N -0.672 119.862 120.500 0.056 0.000 2.300 323 R HA 0.553 4.436 4.340 -0.763 0.000 0.199 323 R C 0.517 176.920 176.300 0.173 0.000 0.920 323 R CA 0.928 57.082 56.100 0.089 0.000 1.046 323 R CB 0.739 31.110 30.300 0.120 0.000 0.984 323 R HN 0.231 nan 8.270 nan 0.000 0.493 324 A N -0.582 122.327 122.820 0.147 0.000 2.567 324 A HA 0.220 4.083 4.320 -0.763 0.000 0.291 324 A C -1.135 176.508 177.584 0.098 0.000 1.048 324 A CA -0.841 51.323 52.037 0.211 0.000 0.661 324 A CB 0.852 19.920 19.000 0.113 0.000 1.288 324 A HN 0.020 nan 8.150 nan 0.000 0.424 325 D N -0.302 120.154 120.400 0.092 0.000 2.388 325 D HA 0.265 4.448 4.640 -0.763 0.000 0.208 325 D C -0.023 176.260 176.300 -0.027 0.000 1.035 325 D CA 1.026 55.050 54.000 0.040 0.000 0.875 325 D CB 0.550 41.391 40.800 0.068 0.000 0.984 325 D HN 0.405 nan 8.370 nan 0.000 0.508 326 L N 0.687 121.853 121.223 -0.096 0.000 2.445 326 L HA 0.429 4.311 4.340 -0.763 0.000 0.262 326 L C -1.038 175.674 176.870 -0.263 0.000 0.974 326 L CA -0.888 53.852 54.840 -0.168 0.000 0.822 326 L CB 3.324 45.235 42.059 -0.247 0.000 1.339 326 L HN -0.376 nan 8.230 nan 0.000 0.409 327 V N 1.652 121.423 119.914 -0.238 0.000 2.444 327 V HA 0.667 4.329 4.120 -0.763 0.000 0.294 327 V C 0.130 176.016 176.094 -0.347 0.000 1.022 327 V CA -0.569 61.474 62.300 -0.428 0.000 0.850 327 V CB 1.605 33.137 31.823 -0.486 0.000 0.992 327 V HN 0.827 nan 8.190 nan 0.000 0.426 328 A N 4.785 127.343 122.820 -0.437 0.000 2.309 328 A HA 0.810 4.673 4.320 -0.763 0.000 0.298 328 A C -1.204 176.219 177.584 -0.268 0.000 1.165 328 A CA -0.230 51.687 52.037 -0.201 0.000 0.821 328 A CB 0.377 19.305 19.000 -0.119 0.000 1.102 328 A HN 0.734 nan 8.150 nan 0.000 0.500 329 Y N 0.930 121.314 120.300 0.140 0.000 2.393 329 Y HA 0.524 4.618 4.550 -0.760 0.000 0.341 329 Y C 1.189 177.181 175.900 0.154 0.000 0.988 329 Y CA 0.379 58.576 58.100 0.162 0.000 1.078 329 Y CB 2.506 41.049 38.460 0.139 0.000 1.203 329 Y HN 0.784 nan 8.280 nan 0.000 0.453 330 G N 1.936 110.842 108.800 0.177 0.000 2.534 330 G HA2 0.037 3.539 3.960 -0.763 0.000 0.224 330 G HA3 0.037 3.539 3.960 -0.763 0.000 0.224 330 G C 1.225 176.066 174.900 -0.099 0.000 1.822 330 G CA -0.222 44.887 45.100 0.015 0.000 0.805 330 G HN 0.593 nan 8.290 nan 0.000 0.649 331 R N -0.003 120.335 120.500 -0.269 0.000 2.113 331 R HA -0.035 3.847 4.340 -0.763 0.000 0.244 331 R C 2.638 178.744 176.300 -0.324 0.000 1.142 331 R CA 1.387 57.148 56.100 -0.566 0.000 0.953 331 R CB -0.630 29.089 30.300 -0.969 0.000 0.860 331 R HN 0.275 nan 8.270 nan 0.000 0.438 332 L N -0.872 120.318 121.223 -0.054 0.000 2.191 332 L HA -0.159 3.723 4.340 -0.763 0.000 0.212 332 L C 2.081 178.883 176.870 -0.114 0.000 1.103 332 L CA 0.734 55.594 54.840 0.032 0.000 0.769 332 L CB -0.252 41.844 42.059 0.063 0.000 0.908 332 L HN 0.139 nan 8.230 nan 0.000 0.438 333 F N 0.057 119.906 119.950 -0.168 0.000 2.456 333 F HA -0.044 4.029 4.527 -0.758 0.000 0.298 333 F C 2.168 177.802 175.800 -0.276 0.000 1.104 333 F CA 0.607 58.471 58.000 -0.225 0.000 1.435 333 F CB -0.137 38.778 39.000 -0.142 0.000 1.078 333 F HN -0.065 nan 8.300 nan 0.000 0.546 334 I N -0.710 119.814 120.570 -0.076 0.000 2.202 334 I HA -0.284 3.428 4.170 -0.763 0.000 0.242 334 I C 2.368 178.187 176.117 -0.497 0.000 1.091 334 I CA 1.759 62.947 61.300 -0.186 0.000 1.368 334 I CB -0.481 37.363 38.000 -0.260 0.000 1.058 334 I HN 0.121 nan 8.210 nan 0.000 0.410 335 S N -0.498 114.798 115.700 -0.673 0.000 2.528 335 S HA 0.065 4.077 4.470 -0.763 0.000 0.219 335 S C 0.425 174.656 174.600 -0.615 0.000 0.985 335 S CA -0.125 57.285 58.200 -1.315 0.000 0.914 335 S CB -0.408 62.370 63.200 -0.703 0.000 0.776 335 S HN 0.361 nan 8.310 nan 0.000 0.526 336 N N 2.287 120.754 118.700 -0.388 0.000 2.626 336 N HA 0.420 4.702 4.740 -0.763 0.000 0.249 336 N C -2.608 172.699 175.510 -0.339 0.000 1.021 336 N CA -1.739 51.101 53.050 -0.350 0.000 0.886 336 N CB 1.895 40.148 38.487 -0.390 0.000 1.149 336 N HN 0.009 nan 8.380 nan 0.000 0.517 337 P HA -0.154 nan 4.420 nan 0.000 0.216 337 P C -0.251 176.904 177.300 -0.243 0.000 1.150 337 P CA 1.377 64.222 63.100 -0.424 0.000 0.843 337 P CB 0.090 31.174 31.700 -1.026 0.000 0.787 338 D N -1.138 119.056 120.400 -0.343 0.000 3.133 338 D HA 0.059 4.241 4.640 -0.763 0.000 0.288 338 D C 1.244 177.320 176.300 -0.373 0.000 1.346 338 D CA -0.455 53.447 54.000 -0.165 0.000 0.934 338 D CB -0.883 39.956 40.800 0.064 0.000 1.042 338 D HN 0.074 nan 8.370 nan 0.000 0.506 339 L N 0.013 120.843 121.223 -0.655 0.000 2.012 339 L HA -0.080 3.802 4.340 -0.763 0.000 0.210 339 L C -0.663 175.615 176.870 -0.986 0.000 1.073 339 L CA 1.677 55.875 54.840 -1.069 0.000 0.748 339 L CB -0.859 40.157 42.059 -1.737 0.000 0.891 339 L HN 0.121 nan 8.230 nan 0.000 0.431 340 P HA -0.207 nan 4.420 nan 0.000 0.214 340 P C 1.325 178.430 177.300 -0.326 0.000 1.163 340 P CA 1.306 64.106 63.100 -0.500 0.000 0.883 340 P CB 0.037 31.419 31.700 -0.530 0.000 0.788 341 K N 0.122 120.368 120.400 -0.257 0.000 2.063 341 K HA -0.133 3.730 4.320 -0.763 0.000 0.208 341 K C 2.125 178.650 176.600 -0.124 0.000 1.048 341 K CA 1.583 57.784 56.287 -0.144 0.000 0.928 341 K CB -0.547 31.904 32.500 -0.081 0.000 0.713 341 K HN -0.063 nan 8.250 nan 0.000 0.442 342 R N -1.058 119.321 120.500 -0.200 0.000 2.096 342 R HA -0.080 3.802 4.340 -0.763 0.000 0.235 342 R C 2.127 178.429 176.300 0.003 0.000 1.127 342 R CA 1.290 57.305 56.100 -0.142 0.000 0.968 342 R CB -0.326 29.828 30.300 -0.243 0.000 0.861 342 R HN 0.162 nan 8.270 nan 0.000 0.440 343 F N 1.130 120.963 119.950 -0.196 0.000 2.206 343 F HA -0.089 3.978 4.527 -0.766 0.000 0.298 343 F C 2.334 178.062 175.800 -0.120 0.000 1.090 343 F CA 0.841 58.736 58.000 -0.174 0.000 1.323 343 F CB -0.778 38.082 39.000 -0.232 0.000 1.028 343 F HN 0.111 nan 8.300 nan 0.000 0.492 344 E N 0.124 120.370 120.200 0.075 0.000 2.409 344 E HA -0.138 3.755 4.350 -0.763 0.000 0.198 344 E C 1.407 178.013 176.600 0.011 0.000 1.024 344 E CA 0.747 57.158 56.400 0.019 0.000 0.861 344 E CB -0.033 29.653 29.700 -0.023 0.000 0.788 344 E HN 0.403 nan 8.360 nan 0.000 0.521 345 L N -0.301 120.930 121.223 0.014 0.000 2.966 345 L HA 0.185 4.068 4.340 -0.763 0.000 0.262 345 L C 0.368 177.247 176.870 0.014 0.000 1.165 345 L CA -0.264 54.580 54.840 0.007 0.000 0.978 345 L CB 0.136 42.193 42.059 -0.003 0.000 1.337 345 L HN 0.051 nan 8.230 nan 0.000 0.563 346 N N 1.826 120.547 118.700 0.035 0.000 2.705 346 N HA -0.195 4.088 4.740 -0.763 0.000 0.255 346 N C -0.206 175.320 175.510 0.027 0.000 1.008 346 N CA 0.723 53.794 53.050 0.036 0.000 0.742 346 N CB -0.394 38.098 38.487 0.008 0.000 0.906 346 N HN 0.476 nan 8.380 nan 0.000 0.541 347 A N 0.336 123.171 122.820 0.026 0.000 2.264 347 A HA 0.758 4.621 4.320 -0.763 0.000 0.304 347 A C -1.916 175.674 177.584 0.010 0.000 1.100 347 A CA -1.108 50.934 52.037 0.008 0.000 0.839 347 A CB 0.393 19.389 19.000 -0.007 0.000 1.121 347 A HN 0.328 nan 8.150 nan 0.000 0.496 348 P HA 0.334 nan 4.420 nan 0.000 0.269 348 P C -1.070 176.220 177.300 -0.016 0.000 1.217 348 P CA 0.158 63.257 63.100 -0.001 0.000 0.783 348 P CB 0.302 32.000 31.700 -0.003 0.000 0.898 349 L N 1.882 123.096 121.223 -0.016 0.000 2.346 349 L HA 0.398 4.280 4.340 -0.763 0.000 0.274 349 L C 0.325 177.173 176.870 -0.036 0.000 1.007 349 L CA -1.063 53.750 54.840 -0.044 0.000 0.818 349 L CB 1.347 43.390 42.059 -0.027 0.000 1.284 349 L HN 0.278 nan 8.230 nan 0.000 0.424 350 N N 2.296 120.969 118.700 -0.045 0.000 2.492 350 N HA 0.124 4.407 4.740 -0.763 0.000 0.260 350 N C -0.345 175.158 175.510 -0.011 0.000 1.215 350 N CA -0.287 52.763 53.050 0.001 0.000 0.923 350 N CB 0.761 39.279 38.487 0.051 0.000 1.092 350 N HN 0.339 nan 8.380 nan 0.000 0.448 351 K N 1.607 122.003 120.400 -0.006 0.000 2.202 351 K HA 0.150 4.013 4.320 -0.763 0.000 0.264 351 K C -0.137 176.470 176.600 0.012 0.000 1.010 351 K CA -0.210 56.012 56.287 -0.108 0.000 0.940 351 K CB 0.229 32.655 32.500 -0.122 0.000 0.983 351 K HN 0.496 nan 8.250 nan 0.000 0.475 352 Y N -1.509 118.852 120.300 0.100 0.000 2.387 352 Y HA 0.377 4.476 4.550 -0.752 0.000 0.330 352 Y C -0.041 175.966 175.900 0.179 0.000 1.133 352 Y CA -1.210 56.993 58.100 0.171 0.000 1.152 352 Y CB 0.641 39.214 38.460 0.188 0.000 1.215 352 Y HN 0.576 nan 8.280 nan 0.000 0.466 353 N N 2.913 121.874 118.700 0.435 0.000 2.609 353 N HA 0.194 4.476 4.740 -0.763 0.000 0.234 353 N C 0.538 175.865 175.510 -0.306 0.000 1.001 353 N CA -0.773 52.340 53.050 0.105 0.000 0.926 353 N CB 0.592 39.146 38.487 0.111 0.000 1.130 353 N HN 0.878 nan 8.380 nan 0.000 0.510 354 R N 2.205 122.291 120.500 -0.690 0.000 2.249 354 R HA -0.092 3.791 4.340 -0.763 0.000 0.230 354 R C 0.263 176.112 176.300 -0.751 0.000 1.121 354 R CA 0.978 56.113 56.100 -1.609 0.000 0.997 354 R CB -0.096 29.704 30.300 -0.833 0.000 0.867 354 R HN 0.507 nan 8.270 nan 0.000 0.465 355 D N 1.110 121.316 120.400 -0.323 0.000 2.264 355 D HA -0.085 4.097 4.640 -0.763 0.000 0.208 355 D C 1.001 177.274 176.300 -0.044 0.000 0.966 355 D CA 1.833 55.763 54.000 -0.116 0.000 0.864 355 D CB 0.172 40.938 40.800 -0.057 0.000 0.933 355 D HN 0.527 nan 8.370 nan 0.000 0.499 356 T N -2.384 112.145 114.554 -0.042 0.000 3.174 356 T HA 0.118 4.011 4.350 -0.763 0.000 0.269 356 T C 1.369 176.175 174.700 0.177 0.000 1.017 356 T CA -0.476 61.667 62.100 0.072 0.000 0.899 356 T CB -0.242 68.673 68.868 0.077 0.000 1.077 356 T HN -0.196 nan 8.240 nan 0.000 0.552 357 F N 1.804 121.706 119.950 -0.080 0.000 2.102 357 F HA 0.142 4.221 4.527 -0.747 0.000 0.298 357 F C 1.237 176.798 175.800 -0.398 0.000 1.105 357 F CA 0.275 58.075 58.000 -0.335 0.000 1.239 357 F CB -0.672 37.908 39.000 -0.700 0.000 0.991 357 F HN 0.313 nan 8.300 nan 0.000 0.474 358 Y N -0.474 119.979 120.300 0.255 0.000 2.584 358 Y HA 0.195 4.279 4.550 -0.777 0.000 0.254 358 Y C 1.058 177.021 175.900 0.105 0.000 1.177 358 Y CA -0.818 57.369 58.100 0.145 0.000 1.216 358 Y CB -1.119 37.431 38.460 0.150 0.000 1.172 358 Y HN -0.178 nan 8.280 nan 0.000 0.529 359 T N -1.950 112.719 114.554 0.191 0.000 2.828 359 T HA 0.142 4.035 4.350 -0.763 0.000 0.290 359 T C 1.250 175.998 174.700 0.080 0.000 1.019 359 T CA -0.025 62.150 62.100 0.126 0.000 1.031 359 T CB 1.526 70.445 68.868 0.084 0.000 1.001 359 T HN 0.274 nan 8.240 nan 0.000 0.531 360 S N -1.523 114.223 115.700 0.076 0.000 2.577 360 S HA 0.129 4.141 4.470 -0.763 0.000 0.219 360 S C 0.075 174.705 174.600 0.050 0.000 0.962 360 S CA -0.525 57.729 58.200 0.091 0.000 0.921 360 S CB -0.546 62.747 63.200 0.156 0.000 0.789 360 S HN 0.801 nan 8.310 nan 0.000 0.497 361 D N 2.726 123.117 120.400 -0.015 0.000 2.424 361 D HA 0.243 4.426 4.640 -0.763 0.000 0.244 361 D C -1.667 174.531 176.300 -0.170 0.000 1.134 361 D CA -1.751 52.218 54.000 -0.051 0.000 0.881 361 D CB 1.152 41.933 40.800 -0.032 0.000 1.191 361 D HN 0.001 nan 8.370 nan 0.000 0.445 362 P HA -0.021 nan 4.420 nan 0.000 0.222 362 P C 0.427 177.631 177.300 -0.161 0.000 1.147 362 P CA 1.024 63.803 63.100 -0.535 0.000 0.790 362 P CB 0.321 31.850 31.700 -0.285 0.000 0.780 363 I N -2.984 117.570 120.570 -0.027 0.000 3.623 363 I HA 0.021 3.734 4.170 -0.763 0.000 0.253 363 I C 0.138 176.295 176.117 0.067 0.000 1.144 363 I CA 0.044 61.386 61.300 0.069 0.000 1.461 363 I CB -0.140 37.885 38.000 0.042 0.000 1.575 363 I HN -0.474 nan 8.210 nan 0.000 0.445 364 V N 3.465 123.386 119.914 0.012 0.000 2.486 364 V HA 0.086 3.749 4.120 -0.763 0.000 0.290 364 V C 1.234 177.333 176.094 0.009 0.000 0.991 364 V CA 1.431 63.722 62.300 -0.015 0.000 1.142 364 V CB -0.701 31.108 31.823 -0.024 0.000 0.926 364 V HN 0.810 nan 8.190 nan 0.000 0.472 365 G N 3.894 112.667 108.800 -0.044 0.000 2.159 365 G HA2 -0.350 3.153 3.960 -0.763 0.000 0.256 365 G HA3 -0.350 3.153 3.960 -0.763 0.000 0.256 365 G C 0.294 175.368 174.900 0.291 0.000 0.977 365 G CA 0.672 45.797 45.100 0.041 0.000 0.652 365 G HN 0.855 nan 8.290 nan 0.000 0.531 366 Y N 0.307 120.643 120.300 0.059 0.000 2.736 366 Y HA 0.268 4.356 4.550 -0.770 0.000 0.272 366 Y C 2.416 178.437 175.900 0.201 0.000 1.118 366 Y CA 2.109 60.252 58.100 0.071 0.000 1.248 366 Y CB 0.481 38.904 38.460 -0.063 0.000 1.437 366 Y HN 0.490 nan 8.280 nan 0.000 0.481 367 T N -3.060 111.585 114.554 0.151 0.000 3.058 367 T HA 0.136 4.029 4.350 -0.763 0.000 0.278 367 T C 0.447 175.191 174.700 0.073 0.000 0.974 367 T CA 0.349 62.497 62.100 0.080 0.000 0.893 367 T CB -0.107 68.811 68.868 0.082 0.000 1.138 367 T HN 0.305 nan 8.240 nan 0.000 0.529 368 D N 0.138 120.546 120.400 0.013 0.000 2.328 368 D HA 0.025 4.208 4.640 -0.763 0.000 0.226 368 D C -0.264 175.978 176.300 -0.096 0.000 1.066 368 D CA -0.441 53.528 54.000 -0.051 0.000 0.861 368 D CB -0.671 40.071 40.800 -0.096 0.000 0.912 368 D HN 0.414 nan 8.370 nan 0.000 0.521 369 Y N 2.307 122.595 120.300 -0.020 0.000 2.402 369 Y HA 0.244 4.337 4.550 -0.761 0.000 0.333 369 Y C -1.600 174.226 175.900 -0.124 0.000 1.076 369 Y CA -2.056 56.008 58.100 -0.061 0.000 1.299 369 Y CB 0.453 38.867 38.460 -0.077 0.000 1.197 369 Y HN -0.047 nan 8.280 nan 0.000 0.517 370 P HA 0.093 nan 4.420 nan 0.000 0.274 370 P C -0.858 176.400 177.300 -0.069 0.000 1.231 370 P CA -0.034 63.090 63.100 0.041 0.000 0.790 370 P CB 0.888 32.629 31.700 0.068 0.000 0.951 371 F N 0.154 120.112 119.950 0.014 0.000 2.380 371 F HA 0.276 4.346 4.527 -0.762 0.000 0.319 371 F C 1.541 177.331 175.800 -0.016 0.000 1.113 371 F CA -0.622 57.370 58.000 -0.012 0.000 1.056 371 F CB 0.149 39.138 39.000 -0.018 0.000 1.289 371 F HN 0.146 nan 8.300 nan 0.000 0.515 372 L N 0.000 121.322 121.223 0.166 0.000 2.949 372 L HA 0.000 3.882 4.340 -0.763 0.000 0.249 372 L CA 0.000 54.888 54.840 0.080 0.000 0.813 372 L CB 0.000 42.088 42.059 0.048 0.000 0.961 372 L HN 0.000 nan 8.230 nan 0.000 0.502