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 1qf3_1_D DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.034 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.015 19.000 0.026 0.000 0.831 2 E N 1.052 121.280 120.200 0.046 0.000 2.073 2 E HA 0.570 4.920 4.350 -0.000 0.000 0.269 2 E C -0.959 175.676 176.600 0.059 0.000 0.917 2 E CA -0.136 56.295 56.400 0.052 0.000 0.757 2 E CB 1.031 30.769 29.700 0.062 0.000 1.111 2 E HN 0.562 nan 8.360 nan 0.000 0.410 3 T N 2.968 117.550 114.554 0.047 0.000 2.807 3 T HA 0.380 4.730 4.350 -0.000 0.000 0.279 3 T C -0.794 173.941 174.700 0.058 0.000 0.993 3 T CA -0.513 61.612 62.100 0.041 0.000 0.970 3 T CB 1.444 70.318 68.868 0.010 0.000 0.950 3 T HN 0.165 nan 8.240 nan 0.000 0.441 4 V N 3.787 123.751 119.914 0.083 0.000 2.409 4 V HA 0.755 4.875 4.120 -0.000 0.000 0.291 4 V C -0.218 175.930 176.094 0.089 0.000 1.020 4 V CA -0.706 61.674 62.300 0.133 0.000 0.848 4 V CB 1.509 33.474 31.823 0.236 0.000 0.990 4 V HN 1.061 nan 8.190 nan 0.000 0.430 5 S N 4.895 120.618 115.700 0.038 0.000 2.540 5 S HA 0.945 5.415 4.470 -0.000 0.000 0.275 5 S C -1.051 173.495 174.600 -0.090 0.000 1.123 5 S CA -0.716 57.417 58.200 -0.112 0.000 0.907 5 S CB 2.239 65.349 63.200 -0.151 0.000 1.081 5 S HN 0.945 nan 8.310 nan 0.000 0.476 6 F N -0.576 119.194 119.950 -0.299 0.000 2.668 6 F HA 0.862 5.389 4.527 -0.000 0.000 0.309 6 F C -1.271 174.220 175.800 -0.516 0.000 1.117 6 F CA -0.963 56.755 58.000 -0.470 0.000 0.951 6 F CB 1.310 39.905 39.000 -0.676 0.000 1.323 6 F HN 0.700 nan 8.300 nan 0.000 0.451 7 N N 0.864 119.333 118.700 -0.386 0.000 2.397 7 N HA 0.576 5.316 4.740 -0.000 0.000 0.291 7 N C -2.379 172.861 175.510 -0.449 0.000 1.065 7 N CA -0.529 52.330 53.050 -0.318 0.000 0.884 7 N CB 1.432 39.801 38.487 -0.197 0.000 1.551 7 N HN 0.602 nan 8.380 nan 0.000 0.487 8 F N 2.500 122.468 119.950 0.030 0.000 2.445 8 F HA 0.467 4.994 4.527 -0.000 0.000 0.348 8 F C 1.243 176.931 175.800 -0.187 0.000 1.125 8 F CA -0.828 57.075 58.000 -0.162 0.000 0.983 8 F CB 1.524 40.296 39.000 -0.380 0.000 1.198 8 F HN 0.469 nan 8.300 nan 0.000 0.436 9 N N 0.849 119.549 118.700 -0.001 0.000 2.395 9 N HA 0.001 4.740 4.740 -0.000 0.000 0.175 9 N C -0.056 175.449 175.510 -0.008 0.000 1.029 9 N CA 0.486 53.549 53.050 0.020 0.000 0.897 9 N CB 0.433 38.934 38.487 0.024 0.000 0.991 9 N HN 0.535 nan 8.380 nan 0.000 0.441 10 S N -0.575 115.063 115.700 -0.104 0.000 2.537 10 S HA 0.616 5.086 4.470 -0.000 0.000 0.270 10 S C -1.132 173.357 174.600 -0.185 0.000 1.142 10 S CA -0.926 57.245 58.200 -0.047 0.000 0.870 10 S CB 1.088 64.331 63.200 0.072 0.000 1.112 10 S HN -0.043 nan 8.310 nan 0.000 0.466 11 F N 1.608 121.672 119.950 0.189 0.000 2.470 11 F HA 0.803 5.330 4.527 -0.000 0.000 0.329 11 F C 0.828 176.721 175.800 0.156 0.000 1.072 11 F CA -0.361 57.732 58.000 0.154 0.000 0.989 11 F CB 2.242 41.316 39.000 0.122 0.000 1.193 11 F HN 0.854 nan 8.300 nan 0.000 0.481 12 S N -0.148 115.757 115.700 0.342 0.000 2.541 12 S HA 0.481 4.951 4.470 -0.000 0.000 0.280 12 S C -1.291 173.450 174.600 0.235 0.000 1.112 12 S CA -1.185 57.153 58.200 0.229 0.000 0.925 12 S CB 1.484 64.780 63.200 0.159 0.000 1.067 12 S HN 0.642 nan 8.310 nan 0.000 0.479 13 E N 0.810 121.058 120.200 0.081 0.000 2.290 13 E HA 0.518 4.868 4.350 -0.000 0.000 0.277 13 E C 0.899 177.515 176.600 0.027 0.000 1.035 13 E CA -0.521 55.840 56.400 -0.066 0.000 0.873 13 E CB 0.382 29.925 29.700 -0.262 0.000 1.029 13 E HN 1.398 nan 8.360 nan 0.000 0.419 14 G N 3.478 112.331 108.800 0.088 0.000 2.229 14 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.189 14 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.189 14 G C -0.029 174.936 174.900 0.107 0.000 1.000 14 G CA -0.126 45.020 45.100 0.076 0.000 0.663 14 G HN 0.675 nan 8.290 nan 0.000 0.493 15 N N 1.843 120.642 118.700 0.165 0.000 2.401 15 N HA 0.317 5.057 4.740 -0.000 0.000 0.255 15 N C -0.496 175.074 175.510 0.100 0.000 1.110 15 N CA -1.103 52.031 53.050 0.140 0.000 0.949 15 N CB 1.369 39.966 38.487 0.184 0.000 1.110 15 N HN 0.068 nan 8.380 nan 0.000 0.490 16 P HA -0.117 nan 4.420 nan 0.000 0.226 16 P C 0.601 177.857 177.300 -0.072 0.000 1.146 16 P CA 0.706 63.803 63.100 -0.004 0.000 0.773 16 P CB 0.198 31.891 31.700 -0.011 0.000 0.772 17 A N -0.690 122.096 122.820 -0.057 0.000 2.169 17 A HA 0.150 4.470 4.320 -0.000 0.000 0.212 17 A C 1.277 178.702 177.584 -0.265 0.000 1.153 17 A CA 0.287 52.226 52.037 -0.165 0.000 0.756 17 A CB -0.472 18.562 19.000 0.056 0.000 0.813 17 A HN 0.183 nan 8.150 nan 0.000 0.471 18 I N -0.067 120.381 120.570 -0.204 0.000 2.530 18 I HA 0.241 4.411 4.170 -0.000 0.000 0.297 18 I C -0.683 175.193 176.117 -0.403 0.000 1.011 18 I CA -0.541 60.535 61.300 -0.373 0.000 1.107 18 I CB 1.999 39.695 38.000 -0.507 0.000 1.285 18 I HN 0.119 nan 8.210 nan 0.000 0.436 19 N N 4.989 123.409 118.700 -0.468 0.000 2.417 19 N HA 0.493 5.232 4.740 -0.000 0.000 0.274 19 N C -1.511 173.753 175.510 -0.410 0.000 0.987 19 N CA -0.529 52.340 53.050 -0.302 0.000 0.912 19 N CB 1.499 39.862 38.487 -0.207 0.000 1.177 19 N HN 0.260 nan 8.380 nan 0.000 0.490 20 F N 1.406 121.313 119.950 -0.071 0.000 2.421 20 F HA 0.374 4.900 4.527 -0.000 0.000 0.337 20 F C 0.446 176.210 175.800 -0.060 0.000 1.105 20 F CA -0.537 57.422 58.000 -0.067 0.000 1.049 20 F CB 1.443 40.409 39.000 -0.058 0.000 1.139 20 F HN 0.155 nan 8.300 nan 0.000 0.479 21 Q N 1.739 121.597 119.800 0.097 0.000 2.323 21 Q HA 0.597 4.937 4.340 -0.000 0.000 0.271 21 Q C 0.211 176.224 176.000 0.022 0.000 1.048 21 Q CA -0.613 55.211 55.803 0.035 0.000 0.792 21 Q CB 2.594 31.327 28.738 -0.008 0.000 1.280 21 Q HN 0.954 nan 8.270 nan 0.000 0.441 22 G N 2.391 111.193 108.800 0.005 0.000 2.512 22 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.240 22 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.240 22 G C -0.281 174.613 174.900 -0.010 0.000 1.246 22 G CA -0.099 44.992 45.100 -0.015 0.000 0.919 22 G HN 0.707 nan 8.290 nan 0.000 0.577 23 D N 0.882 121.269 120.400 -0.023 0.000 2.332 23 D HA 0.218 4.858 4.640 -0.000 0.000 0.244 23 D C 1.395 177.689 176.300 -0.011 0.000 1.136 23 D CA 0.519 54.505 54.000 -0.024 0.000 0.884 23 D CB -0.141 40.638 40.800 -0.035 0.000 0.906 23 D HN 0.459 nan 8.370 nan 0.000 0.520 24 V N 0.538 120.463 119.914 0.018 0.000 2.763 24 V HA 0.113 4.233 4.120 -0.000 0.000 0.306 24 V C 0.896 176.988 176.094 -0.003 0.000 1.059 24 V CA 0.414 62.748 62.300 0.056 0.000 1.138 24 V CB 1.176 33.121 31.823 0.202 0.000 0.940 24 V HN 0.032 nan 8.190 nan 0.000 0.489 25 T N 3.336 117.887 114.554 -0.005 0.000 2.956 25 T HA 0.524 4.874 4.350 -0.000 0.000 0.312 25 T C -1.129 173.555 174.700 -0.027 0.000 1.151 25 T CA -0.362 61.703 62.100 -0.059 0.000 1.024 25 T CB 1.642 70.488 68.868 -0.038 0.000 1.140 25 T HN 0.387 nan 8.240 nan 0.000 0.473 26 V N 6.206 126.082 119.914 -0.063 0.000 2.328 26 V HA 0.442 4.562 4.120 -0.000 0.000 0.278 26 V C 0.465 176.575 176.094 0.027 0.000 1.021 26 V CA -0.727 61.582 62.300 0.016 0.000 0.838 26 V CB 0.852 32.686 31.823 0.018 0.000 0.999 26 V HN 0.751 nan 8.190 nan 0.000 0.447 27 L N 3.520 124.777 121.223 0.057 0.000 2.476 27 L HA 0.182 4.522 4.340 -0.000 0.000 0.264 27 L C 1.869 178.777 176.870 0.062 0.000 1.224 27 L CA 0.027 54.899 54.840 0.052 0.000 0.821 27 L CB 0.593 42.689 42.059 0.061 0.000 1.101 27 L HN 0.794 nan 8.230 nan 0.000 0.488 28 S N -0.187 115.542 115.700 0.049 0.000 2.474 28 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 28 S C 1.144 175.781 174.600 0.063 0.000 0.997 28 S CA 0.958 59.187 58.200 0.049 0.000 0.949 28 S CB -0.585 62.636 63.200 0.035 0.000 0.766 28 S HN 0.853 nan 8.310 nan 0.000 0.517 29 N N 1.164 119.909 118.700 0.074 0.000 2.336 29 N HA 0.247 4.987 4.740 -0.000 0.000 0.189 29 N C 1.197 176.777 175.510 0.116 0.000 1.113 29 N CA 0.618 53.718 53.050 0.083 0.000 0.858 29 N CB -0.384 38.149 38.487 0.077 0.000 0.970 29 N HN 0.548 nan 8.380 nan 0.000 0.471 30 G N -0.453 108.431 108.800 0.139 0.000 2.195 30 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.246 30 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.246 30 G C -0.303 174.784 174.900 0.311 0.000 0.984 30 G CA -0.027 45.196 45.100 0.204 0.000 0.633 30 G HN 0.553 nan 8.290 nan 0.000 0.525 31 N N -0.189 118.654 118.700 0.239 0.000 2.467 31 N HA 0.568 5.308 4.740 -0.000 0.000 0.262 31 N C -0.162 175.453 175.510 0.176 0.000 1.234 31 N CA -0.210 52.988 53.050 0.246 0.000 0.952 31 N CB 0.958 39.542 38.487 0.162 0.000 1.158 31 N HN 0.203 nan 8.380 nan 0.000 0.463 32 I N 1.219 121.835 120.570 0.077 0.000 2.362 32 I HA 0.101 4.271 4.170 -0.000 0.000 0.289 32 I C -0.233 175.892 176.117 0.015 0.000 0.994 32 I CA -0.373 60.923 61.300 -0.006 0.000 1.158 32 I CB 1.531 39.391 38.000 -0.234 0.000 1.315 32 I HN 0.437 nan 8.210 nan 0.000 0.451 33 Q N 6.207 126.027 119.800 0.035 0.000 2.340 33 Q HA 0.349 4.689 4.340 -0.000 0.000 0.259 33 Q C 0.122 176.143 176.000 0.034 0.000 0.964 33 Q CA -0.469 55.359 55.803 0.041 0.000 0.900 33 Q CB 1.446 30.206 28.738 0.037 0.000 1.228 33 Q HN 0.747 nan 8.270 nan 0.000 0.449 34 L N 2.266 123.512 121.223 0.037 0.000 2.109 34 L HA 0.017 4.357 4.340 -0.000 0.000 0.207 34 L C 1.164 178.025 176.870 -0.015 0.000 1.086 34 L CA 0.933 55.774 54.840 0.001 0.000 0.760 34 L CB -0.155 41.877 42.059 -0.046 0.000 0.910 34 L HN 0.671 nan 8.230 nan 0.000 0.437 35 T N -3.783 110.783 114.554 0.019 0.000 2.940 35 T HA 0.295 4.645 4.350 -0.000 0.000 0.288 35 T C -0.318 174.383 174.700 0.002 0.000 1.045 35 T CA -0.812 61.286 62.100 -0.003 0.000 1.018 35 T CB 2.109 70.981 68.868 0.006 0.000 1.151 35 T HN -0.121 nan 8.240 nan 0.000 0.529 36 N N 1.107 119.792 118.700 -0.026 0.000 2.437 36 N HA 0.191 4.931 4.740 -0.000 0.000 0.259 36 N C 0.518 175.991 175.510 -0.061 0.000 0.983 36 N CA -0.729 52.300 53.050 -0.035 0.000 0.937 36 N CB 0.977 39.441 38.487 -0.039 0.000 1.122 36 N HN 0.448 nan 8.380 nan 0.000 0.499 37 L N 3.009 124.193 121.223 -0.064 0.000 2.450 37 L HA 0.003 4.343 4.340 -0.000 0.000 0.224 37 L C 1.257 178.032 176.870 -0.158 0.000 1.149 37 L CA 1.015 55.782 54.840 -0.121 0.000 0.816 37 L CB -0.603 41.410 42.059 -0.078 0.000 0.932 37 L HN 0.578 nan 8.230 nan 0.000 0.449 38 N N -0.704 117.941 118.700 -0.091 0.000 2.214 38 N HA 0.085 4.825 4.740 -0.000 0.000 0.214 38 N C 0.090 175.564 175.510 -0.059 0.000 1.132 38 N CA 0.109 53.120 53.050 -0.064 0.000 0.856 38 N CB 0.915 39.388 38.487 -0.024 0.000 1.020 38 N HN 0.321 nan 8.380 nan 0.000 0.509 39 K N 0.783 121.136 120.400 -0.078 0.000 2.259 39 K HA 0.420 4.740 4.320 -0.000 0.000 0.252 39 K C -0.415 176.143 176.600 -0.071 0.000 0.936 39 K CA -0.641 55.610 56.287 -0.060 0.000 0.810 39 K CB 2.923 35.393 32.500 -0.051 0.000 1.143 39 K HN -0.266 nan 8.250 nan 0.000 0.427 40 V N 2.940 122.826 119.914 -0.047 0.000 2.614 40 V HA -0.009 4.111 4.120 -0.000 0.000 0.291 40 V C 0.494 176.560 176.094 -0.046 0.000 1.049 40 V CA -0.073 62.203 62.300 -0.041 0.000 1.038 40 V CB 0.337 32.149 31.823 -0.019 0.000 0.980 40 V HN 0.928 nan 8.190 nan 0.000 0.481 41 N N 1.766 120.436 118.700 -0.050 0.000 2.716 41 N HA -0.181 4.559 4.740 -0.000 0.000 0.250 41 N C 0.294 175.767 175.510 -0.062 0.000 1.033 41 N CA 0.488 53.506 53.050 -0.053 0.000 0.727 41 N CB -0.400 38.062 38.487 -0.041 0.000 0.950 41 N HN 0.696 nan 8.380 nan 0.000 0.541 42 S N 0.057 115.715 115.700 -0.069 0.000 2.568 42 S HA 0.408 4.878 4.470 -0.000 0.000 0.282 42 S C 0.040 174.588 174.600 -0.087 0.000 1.338 42 S CA -0.193 57.964 58.200 -0.071 0.000 1.045 42 S CB 0.835 63.993 63.200 -0.070 0.000 0.873 42 S HN 0.189 nan 8.310 nan 0.000 0.516 43 V N 2.956 122.817 119.914 -0.087 0.000 2.777 43 V HA 0.729 4.849 4.120 -0.000 0.000 0.306 43 V C 0.282 176.321 176.094 -0.091 0.000 1.112 43 V CA -0.390 61.844 62.300 -0.110 0.000 0.917 43 V CB 1.879 33.633 31.823 -0.115 0.000 1.018 43 V HN 1.046 nan 8.190 nan 0.000 0.426 44 G N 3.931 112.670 108.800 -0.102 0.000 2.682 44 G HA2 0.821 4.781 3.960 -0.000 0.000 0.300 44 G HA3 0.821 4.781 3.960 -0.000 0.000 0.300 44 G C -1.333 173.530 174.900 -0.062 0.000 1.391 44 G CA -0.776 44.287 45.100 -0.062 0.000 0.990 44 G HN 0.572 nan 8.290 nan 0.000 0.501 45 R N 0.230 120.713 120.500 -0.029 0.000 2.698 45 R HA 0.719 5.059 4.340 -0.000 0.000 0.275 45 R C -1.874 174.398 176.300 -0.046 0.000 1.001 45 R CA -0.923 55.169 56.100 -0.013 0.000 0.896 45 R CB 2.869 33.174 30.300 0.007 0.000 1.218 45 R HN 0.430 nan 8.270 nan 0.000 0.462 46 V N 4.236 124.079 119.914 -0.118 0.000 2.638 46 V HA 0.590 4.710 4.120 -0.000 0.000 0.306 46 V C -1.268 174.613 176.094 -0.356 0.000 1.052 46 V CA -0.638 61.489 62.300 -0.287 0.000 0.885 46 V CB 1.876 33.495 31.823 -0.340 0.000 0.999 46 V HN 0.558 nan 8.190 nan 0.000 0.424 47 L N 5.300 126.321 121.223 -0.338 0.000 2.333 47 L HA 0.547 4.887 4.340 -0.000 0.000 0.263 47 L C -1.257 175.504 176.870 -0.183 0.000 1.014 47 L CA -1.015 53.654 54.840 -0.284 0.000 0.820 47 L CB 2.160 44.072 42.059 -0.244 0.000 1.352 47 L HN 0.678 nan 8.230 nan 0.000 0.421 48 Y N 1.013 121.193 120.300 -0.200 0.000 2.393 48 Y HA 0.287 4.837 4.550 -0.000 0.000 0.338 48 Y C 1.018 176.773 175.900 -0.242 0.000 1.029 48 Y CA -0.130 57.803 58.100 -0.278 0.000 1.239 48 Y CB 1.556 39.758 38.460 -0.430 0.000 1.170 48 Y HN 0.720 nan 8.280 nan 0.000 0.515 49 A N 6.594 129.028 122.820 -0.643 0.000 1.903 49 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 49 A C 1.366 178.673 177.584 -0.462 0.000 1.191 49 A CA 1.450 53.192 52.037 -0.492 0.000 0.638 49 A CB -0.575 18.169 19.000 -0.427 0.000 0.823 49 A HN 0.806 nan 8.150 nan 0.000 0.451 50 M N 1.666 120.836 119.600 -0.716 0.000 2.188 50 M HA 0.210 4.690 4.480 -0.000 0.000 0.354 50 M C -2.388 173.854 176.300 -0.096 0.000 1.342 50 M CA -2.166 52.930 55.300 -0.340 0.000 1.117 50 M CB 1.014 33.455 32.600 -0.265 0.000 1.670 50 M HN 0.062 nan 8.290 nan 0.000 0.466 51 P HA 0.149 nan 4.420 nan 0.000 0.276 51 P C -1.170 176.165 177.300 0.057 0.000 1.235 51 P CA -0.286 62.806 63.100 -0.014 0.000 0.772 51 P CB 0.765 32.432 31.700 -0.054 0.000 0.871 52 V N 4.819 124.805 119.914 0.120 0.000 2.481 52 V HA 0.318 4.438 4.120 -0.000 0.000 0.286 52 V C 1.106 177.274 176.094 0.123 0.000 1.042 52 V CA -0.672 61.741 62.300 0.188 0.000 0.928 52 V CB 1.274 33.320 31.823 0.372 0.000 0.986 52 V HN 0.527 nan 8.190 nan 0.000 0.462 53 R N 4.440 125.000 120.500 0.100 0.000 2.248 53 R HA 0.295 4.635 4.340 -0.000 0.000 0.337 53 R C 0.959 177.324 176.300 0.108 0.000 1.106 53 R CA -0.246 55.874 56.100 0.034 0.000 0.959 53 R CB 0.315 30.619 30.300 0.006 0.000 1.075 53 R HN 0.887 nan 8.270 nan 0.000 0.480 54 I N 2.347 122.990 120.570 0.122 0.000 3.059 54 I HA 0.224 4.394 4.170 -0.000 0.000 0.270 54 I C 0.091 176.432 176.117 0.372 0.000 1.238 54 I CA -0.204 61.258 61.300 0.270 0.000 1.478 54 I CB -0.047 38.144 38.000 0.317 0.000 1.097 54 I HN 0.392 nan 8.210 nan 0.000 0.455 55 W N 0.240 121.602 121.300 0.103 0.000 3.248 55 W HA 0.627 5.287 4.660 -0.000 0.000 0.311 55 W C -1.830 174.731 176.519 0.070 0.000 1.258 55 W CA -1.161 56.239 57.345 0.091 0.000 1.191 55 W CB 0.760 30.273 29.460 0.089 0.000 1.389 55 W HN -0.229 nan 8.180 nan 0.000 0.561 56 S N 1.000 116.937 115.700 0.396 0.000 2.473 56 S HA 0.356 4.826 4.470 -0.000 0.000 0.307 56 S C 0.925 175.755 174.600 0.383 0.000 1.094 56 S CA 0.151 58.472 58.200 0.201 0.000 1.070 56 S CB 1.540 64.824 63.200 0.141 0.000 1.019 56 S HN 0.528 nan 8.310 nan 0.000 0.480 57 S N 4.263 120.104 115.700 0.234 0.000 2.461 57 S HA 0.048 4.518 4.470 -0.000 0.000 0.228 57 S C 1.860 176.576 174.600 0.193 0.000 1.005 57 S CA 0.521 58.927 58.200 0.343 0.000 0.942 57 S CB -0.410 62.918 63.200 0.212 0.000 0.776 57 S HN 0.813 nan 8.310 nan 0.000 0.514 58 A N 2.614 125.510 122.820 0.127 0.000 1.855 58 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 58 A C 2.560 180.201 177.584 0.094 0.000 1.191 58 A CA 2.069 54.160 52.037 0.089 0.000 0.613 58 A CB -1.470 17.567 19.000 0.060 0.000 0.829 58 A HN 0.695 nan 8.150 nan 0.000 0.442 59 T N -4.794 109.825 114.554 0.108 0.000 2.901 59 T HA 0.407 4.757 4.350 -0.000 0.000 0.252 59 T C 1.560 176.325 174.700 0.108 0.000 1.035 59 T CA 1.400 63.558 62.100 0.097 0.000 1.142 59 T CB -0.094 68.829 68.868 0.093 0.000 0.869 59 T HN 1.724 nan 8.240 nan 0.000 0.442 60 G N 1.446 110.341 108.800 0.158 0.000 2.184 60 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.206 60 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.206 60 G C -0.175 174.803 174.900 0.130 0.000 0.995 60 G CA -0.232 44.950 45.100 0.136 0.000 0.651 60 G HN 0.684 nan 8.290 nan 0.000 0.511 61 N N -0.370 118.426 118.700 0.161 0.000 2.503 61 N HA 0.505 5.245 4.740 -0.000 0.000 0.267 61 N C -0.173 175.476 175.510 0.232 0.000 1.214 61 N CA -0.075 53.069 53.050 0.156 0.000 0.959 61 N CB 1.760 40.329 38.487 0.137 0.000 1.142 61 N HN 0.101 nan 8.380 nan 0.000 0.455 62 V N 0.701 120.742 119.914 0.210 0.000 2.715 62 V HA 0.642 4.762 4.120 -0.000 0.000 0.310 62 V C 0.129 176.391 176.094 0.280 0.000 1.054 62 V CA -0.906 61.566 62.300 0.287 0.000 0.928 62 V CB 1.587 33.563 31.823 0.255 0.000 1.007 62 V HN 0.793 nan 8.190 nan 0.000 0.437 63 A N 2.633 125.652 122.820 0.332 0.000 2.271 63 A HA 0.779 5.099 4.320 -0.000 0.000 0.288 63 A C 0.216 178.028 177.584 0.380 0.000 1.094 63 A CA -0.250 51.973 52.037 0.309 0.000 0.828 63 A CB 0.654 19.841 19.000 0.312 0.000 1.091 63 A HN 0.761 nan 8.150 nan 0.000 0.493 64 S N -0.541 115.323 115.700 0.274 0.000 2.578 64 S HA 0.817 5.287 4.470 -0.000 0.000 0.301 64 S C -0.916 173.813 174.600 0.215 0.000 1.091 64 S CA -0.279 58.045 58.200 0.207 0.000 1.032 64 S CB 0.970 64.202 63.200 0.054 0.000 1.064 64 S HN 0.858 nan 8.310 nan 0.000 0.508 65 F N 0.529 120.529 119.950 0.083 0.000 2.631 65 F HA 0.849 5.376 4.527 -0.000 0.000 0.308 65 F C -1.745 173.974 175.800 -0.134 0.000 1.097 65 F CA -1.423 56.486 58.000 -0.151 0.000 0.952 65 F CB 0.958 39.784 39.000 -0.290 0.000 1.307 65 F HN 0.401 nan 8.300 nan 0.000 0.450 66 L N 2.140 123.334 121.223 -0.048 0.000 2.406 66 L HA 0.821 5.161 4.340 -0.000 0.000 0.272 66 L C -1.069 175.759 176.870 -0.069 0.000 0.980 66 L CA 0.093 54.906 54.840 -0.045 0.000 0.831 66 L CB 1.873 43.872 42.059 -0.099 0.000 1.253 66 L HN 1.031 nan 8.230 nan 0.000 0.406 67 T N 2.792 117.413 114.554 0.112 0.000 2.916 67 T HA 0.855 5.205 4.350 -0.000 0.000 0.305 67 T C -1.355 173.473 174.700 0.214 0.000 1.119 67 T CA -0.054 62.168 62.100 0.204 0.000 1.008 67 T CB 1.186 70.355 68.868 0.502 0.000 1.129 67 T HN 0.867 nan 8.240 nan 0.000 0.480 68 S N 3.023 118.887 115.700 0.274 0.000 2.540 68 S HA 0.917 5.387 4.470 -0.000 0.000 0.275 68 S C -1.143 173.680 174.600 0.372 0.000 1.123 68 S CA -0.882 57.393 58.200 0.125 0.000 0.907 68 S CB 1.286 64.496 63.200 0.016 0.000 1.081 68 S HN 0.854 nan 8.310 nan 0.000 0.476 69 F N -1.172 118.883 119.950 0.174 0.000 2.686 69 F HA 0.893 5.420 4.527 -0.000 0.000 0.311 69 F C -0.741 175.081 175.800 0.036 0.000 1.128 69 F CA -0.946 57.167 58.000 0.189 0.000 0.946 69 F CB 1.227 40.296 39.000 0.115 0.000 1.336 69 F HN 0.743 nan 8.300 nan 0.000 0.457 70 S N 1.292 117.138 115.700 0.243 0.000 2.526 70 S HA 0.899 5.369 4.470 -0.000 0.000 0.293 70 S C -1.197 173.489 174.600 0.143 0.000 1.092 70 S CA -0.588 57.631 58.200 0.032 0.000 0.980 70 S CB 1.844 65.042 63.200 -0.003 0.000 1.048 70 S HN 1.167 nan 8.310 nan 0.000 0.483 71 F N -0.705 119.234 119.950 -0.018 0.000 2.675 71 F HA 0.900 5.427 4.527 -0.000 0.000 0.324 71 F C -0.714 175.077 175.800 -0.015 0.000 1.106 71 F CA -1.046 56.929 58.000 -0.041 0.000 0.970 71 F CB 1.308 40.230 39.000 -0.130 0.000 1.385 71 F HN 0.783 nan 8.300 nan 0.000 0.489 72 E N 1.551 121.955 120.200 0.340 0.000 2.321 72 E HA 0.524 4.874 4.350 -0.000 0.000 0.278 72 E C -2.010 174.725 176.600 0.225 0.000 0.902 72 E CA -0.869 55.656 56.400 0.208 0.000 0.758 72 E CB 2.200 31.956 29.700 0.094 0.000 1.213 72 E HN 0.832 nan 8.360 nan 0.000 0.426 73 M N 3.232 122.941 119.600 0.181 0.000 2.465 73 M HA 0.460 4.940 4.480 -0.000 0.000 0.316 73 M C -0.872 175.434 176.300 0.011 0.000 1.121 73 M CA -0.713 54.621 55.300 0.058 0.000 0.934 73 M CB 2.351 35.006 32.600 0.092 0.000 1.692 73 M HN 0.308 nan 8.290 nan 0.000 0.444 74 K N 1.412 121.786 120.400 -0.043 0.000 2.468 74 K HA 0.354 4.674 4.320 -0.000 0.000 0.252 74 K C -1.688 174.893 176.600 -0.030 0.000 0.932 74 K CA -0.744 55.530 56.287 -0.022 0.000 0.794 74 K CB 1.825 34.322 32.500 -0.006 0.000 1.241 74 K HN 0.519 nan 8.250 nan 0.000 0.428 75 D N 3.399 123.795 120.400 -0.006 0.000 2.382 75 D HA 0.225 4.865 4.640 -0.000 0.000 0.245 75 D C 0.126 176.443 176.300 0.029 0.000 1.120 75 D CA 0.056 54.064 54.000 0.013 0.000 0.890 75 D CB 0.643 41.455 40.800 0.021 0.000 1.201 75 D HN 0.450 nan 8.370 nan 0.000 0.433 76 I N -2.339 118.268 120.570 0.062 0.000 2.797 76 I HA 0.499 4.669 4.170 -0.000 0.000 0.307 76 I C 0.060 176.249 176.117 0.119 0.000 1.033 76 I CA -1.299 60.056 61.300 0.092 0.000 1.071 76 I CB 1.671 39.741 38.000 0.117 0.000 1.255 76 I HN -0.102 nan 8.210 nan 0.000 0.445 77 K N 2.631 123.089 120.400 0.096 0.000 2.448 77 K HA 0.041 4.361 4.320 -0.000 0.000 0.278 77 K C -0.037 176.554 176.600 -0.014 0.000 1.009 77 K CA 0.766 57.079 56.287 0.043 0.000 0.995 77 K CB 0.170 32.682 32.500 0.021 0.000 0.917 77 K HN 0.854 nan 8.250 nan 0.000 0.481 78 D N 0.306 120.653 120.400 -0.089 0.000 2.705 78 D HA -0.248 4.392 4.640 -0.000 0.000 0.187 78 D C -0.573 175.527 176.300 -0.334 0.000 1.015 78 D CA 1.575 55.430 54.000 -0.243 0.000 1.030 78 D CB -0.892 39.680 40.800 -0.380 0.000 1.100 78 D HN 0.390 nan 8.370 nan 0.000 0.439 79 Y N 1.105 121.411 120.300 0.010 0.000 2.420 79 Y HA 0.417 4.967 4.550 0.000 0.000 0.334 79 Y C 0.669 176.582 175.900 0.021 0.000 1.094 79 Y CA -0.923 57.184 58.100 0.012 0.000 1.126 79 Y CB 0.903 39.368 38.460 0.008 0.000 1.217 79 Y HN -0.316 nan 8.280 nan 0.000 0.462 80 D N 4.027 124.545 120.400 0.197 0.000 2.390 80 D HA 0.162 4.802 4.640 -0.000 0.000 0.249 80 D C -2.562 173.824 176.300 0.143 0.000 1.144 80 D CA -1.462 52.628 54.000 0.150 0.000 0.880 80 D CB 0.645 41.535 40.800 0.151 0.000 1.182 80 D HN 0.158 nan 8.370 nan 0.000 0.451 81 P HA 0.329 nan 4.420 nan 0.000 0.274 81 P C -1.186 176.195 177.300 0.135 0.000 1.291 81 P CA 0.038 63.194 63.100 0.092 0.000 0.815 81 P CB 0.752 32.493 31.700 0.068 0.000 0.897 82 A N 3.155 126.046 122.820 0.119 0.000 2.610 82 A HA 0.467 4.787 4.320 -0.000 0.000 0.291 82 A C -0.349 177.350 177.584 0.191 0.000 1.086 82 A CA -0.447 51.681 52.037 0.152 0.000 0.677 82 A CB 0.892 19.916 19.000 0.041 0.000 1.278 82 A HN 0.305 nan 8.150 nan 0.000 0.414 83 D N -0.619 119.902 120.400 0.202 0.000 2.423 83 D HA 0.446 5.086 4.640 -0.000 0.000 0.208 83 D C 0.715 177.135 176.300 0.200 0.000 1.068 83 D CA 1.541 55.636 54.000 0.159 0.000 0.860 83 D CB 0.914 41.749 40.800 0.059 0.000 0.992 83 D HN 1.304 nan 8.370 nan 0.000 0.504 84 G N -0.158 108.811 108.800 0.283 0.000 2.347 84 G HA2 0.078 4.038 3.960 -0.000 0.000 0.341 84 G HA3 0.078 4.038 3.960 -0.000 0.000 0.341 84 G C -1.561 173.359 174.900 0.034 0.000 1.287 84 G CA -0.988 44.244 45.100 0.221 0.000 0.984 84 G HN 0.023 nan 8.290 nan 0.000 0.526 85 I N 0.095 120.682 120.570 0.028 0.000 2.846 85 I HA 0.786 4.955 4.170 -0.000 0.000 0.307 85 I C -0.408 175.737 176.117 0.047 0.000 1.053 85 I CA -1.099 60.156 61.300 -0.074 0.000 1.050 85 I CB 2.295 40.123 38.000 -0.287 0.000 1.239 85 I HN 0.682 nan 8.210 nan 0.000 0.439 86 I N 3.889 124.495 120.570 0.060 0.000 2.610 86 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 86 I C -1.699 174.619 176.117 0.336 0.000 1.163 86 I CA -0.543 60.850 61.300 0.154 0.000 1.044 86 I CB 1.901 39.904 38.000 0.005 0.000 1.251 86 I HN 0.463 nan 8.210 nan 0.000 0.424 87 F N 9.886 129.997 119.950 0.270 0.000 2.411 87 F HA 0.639 5.166 4.527 -0.000 0.000 0.355 87 F C -1.169 174.814 175.800 0.306 0.000 1.117 87 F CA -0.535 57.638 58.000 0.288 0.000 1.139 87 F CB 0.656 39.824 39.000 0.280 0.000 1.120 87 F HN 0.343 nan 8.300 nan 0.000 0.493 88 F N 5.370 124.991 119.950 -0.549 0.000 2.650 88 F HA 0.850 5.377 4.527 -0.000 0.000 0.320 88 F C -1.861 173.589 175.800 -0.584 0.000 1.091 88 F CA -2.045 55.700 58.000 -0.425 0.000 0.962 88 F CB 1.110 39.975 39.000 -0.225 0.000 1.363 88 F HN 0.222 nan 8.300 nan 0.000 0.482 89 I N 1.814 122.180 120.570 -0.341 0.000 2.499 89 I HA 0.809 4.979 4.170 -0.000 0.000 0.288 89 I C -0.552 175.432 176.117 -0.222 0.000 1.048 89 I CA -0.887 60.053 61.300 -0.601 0.000 1.062 89 I CB 1.635 39.262 38.000 -0.621 0.000 1.238 89 I HN 1.048 nan 8.210 nan 0.000 0.426 90 A N 6.426 129.083 122.820 -0.273 0.000 2.583 90 A HA 0.922 5.242 4.320 -0.000 0.000 0.289 90 A C -2.981 174.470 177.584 -0.222 0.000 1.151 90 A CA -1.724 50.225 52.037 -0.147 0.000 0.695 90 A CB 1.476 20.529 19.000 0.089 0.000 1.290 90 A HN 0.385 nan 8.150 nan 0.000 0.419 91 P HA 0.086 nan 4.420 nan 0.000 0.269 91 P C 0.412 177.646 177.300 -0.110 0.000 1.217 91 P CA 0.255 63.269 63.100 -0.144 0.000 0.783 91 P CB 0.359 32.012 31.700 -0.078 0.000 0.898 92 E N 0.978 121.119 120.200 -0.097 0.000 2.333 92 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 92 E C 0.212 176.771 176.600 -0.069 0.000 1.007 92 E CA 1.355 57.700 56.400 -0.091 0.000 0.845 92 E CB -0.690 28.959 29.700 -0.085 0.000 0.766 92 E HN 0.502 nan 8.360 nan 0.000 0.507 93 D N 0.525 120.897 120.400 -0.047 0.000 2.325 93 D HA -0.028 4.612 4.640 -0.000 0.000 0.225 93 D C 0.217 176.503 176.300 -0.024 0.000 1.096 93 D CA -0.158 53.823 54.000 -0.032 0.000 0.844 93 D CB 0.287 41.076 40.800 -0.017 0.000 0.925 93 D HN -0.069 nan 8.370 nan 0.000 0.513 94 T N 0.647 115.185 114.554 -0.027 0.000 2.908 94 T HA 0.047 4.396 4.350 -0.000 0.000 0.301 94 T C -0.431 174.258 174.700 -0.018 0.000 1.019 94 T CA 0.139 62.233 62.100 -0.010 0.000 1.152 94 T CB 0.311 69.197 68.868 0.029 0.000 0.966 94 T HN 0.086 nan 8.240 nan 0.000 0.540 95 Q N 3.359 123.140 119.800 -0.030 0.000 2.456 95 Q HA 0.424 4.764 4.340 -0.000 0.000 0.283 95 Q C -0.141 175.815 176.000 -0.074 0.000 1.084 95 Q CA -0.837 54.940 55.803 -0.043 0.000 0.801 95 Q CB 1.989 30.706 28.738 -0.035 0.000 1.434 95 Q HN 0.715 nan 8.270 nan 0.000 0.419 96 I N 2.833 123.354 120.570 -0.082 0.000 2.741 96 I HA -0.001 4.169 4.170 -0.000 0.000 0.288 96 I C -1.820 174.240 176.117 -0.095 0.000 1.192 96 I CA -1.164 60.068 61.300 -0.114 0.000 1.426 96 I CB -0.087 37.854 38.000 -0.098 0.000 1.367 96 I HN 0.174 nan 8.210 nan 0.000 0.563 97 P HA -0.038 nan 4.420 nan 0.000 0.263 97 P C -0.512 176.753 177.300 -0.059 0.000 1.175 97 P CA -0.054 62.998 63.100 -0.079 0.000 0.761 97 P CB 0.473 32.117 31.700 -0.093 0.000 0.794 98 A N 3.626 126.422 122.820 -0.040 0.000 2.522 98 A HA 0.432 4.752 4.320 -0.000 0.000 0.256 98 A C 1.437 179.004 177.584 -0.028 0.000 1.086 98 A CA 0.517 52.536 52.037 -0.031 0.000 0.763 98 A CB -1.156 17.830 19.000 -0.022 0.000 1.024 98 A HN 0.908 nan 8.150 nan 0.000 0.502 99 G N 1.961 110.744 108.800 -0.028 0.000 2.198 99 G HA2 -0.164 3.795 3.960 -0.000 0.000 0.257 99 G HA3 -0.164 3.795 3.960 -0.000 0.000 0.257 99 G C 0.478 175.361 174.900 -0.028 0.000 1.042 99 G CA 0.571 45.657 45.100 -0.024 0.000 0.791 99 G HN 1.821 nan 8.290 nan 0.000 0.502 100 S N -0.390 115.285 115.700 -0.042 0.000 2.544 100 S HA 0.282 4.752 4.470 -0.000 0.000 0.290 100 S C 1.883 176.457 174.600 -0.042 0.000 1.276 100 S CA 0.212 58.380 58.200 -0.053 0.000 1.075 100 S CB -0.044 63.108 63.200 -0.079 0.000 0.849 100 S HN 1.172 nan 8.310 nan 0.000 0.494 101 I N 3.121 123.673 120.570 -0.031 0.000 3.684 101 I HA 0.379 4.548 4.170 -0.000 0.000 0.304 101 I C 1.241 177.339 176.117 -0.032 0.000 1.278 101 I CA 0.023 61.311 61.300 -0.020 0.000 1.272 101 I CB -1.233 36.770 38.000 0.005 0.000 1.029 101 I HN 0.849 nan 8.210 nan 0.000 0.458 102 G N 1.877 110.644 108.800 -0.056 0.000 2.574 102 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.286 102 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.286 102 G C 0.752 175.619 174.900 -0.055 0.000 1.212 102 G CA 0.444 45.500 45.100 -0.074 0.000 0.979 102 G HN 1.400 nan 8.290 nan 0.000 0.557 103 G N -0.987 107.780 108.800 -0.055 0.000 2.652 103 G HA2 0.120 4.080 3.960 -0.000 0.000 0.318 103 G HA3 0.120 4.080 3.960 -0.000 0.000 0.318 103 G C 1.936 176.836 174.900 0.000 0.000 1.295 103 G CA 2.327 47.405 45.100 -0.037 0.000 0.999 103 G HN 2.490 nan 8.290 nan 0.000 0.548 104 G N -0.373 108.486 108.800 0.098 0.000 2.708 104 G HA2 0.216 4.176 3.960 -0.000 0.000 0.210 104 G HA3 0.216 4.176 3.960 -0.000 0.000 0.210 104 G C 1.640 176.549 174.900 0.015 0.000 1.141 104 G CA 2.164 47.388 45.100 0.206 0.000 0.788 104 G HN 1.818 nan 8.290 nan 0.000 0.531 105 T N -1.793 112.714 114.554 -0.080 0.000 3.081 105 T HA 0.224 4.574 4.350 -0.000 0.000 0.250 105 T C 1.528 176.069 174.700 -0.266 0.000 1.100 105 T CA 0.158 62.108 62.100 -0.249 0.000 1.038 105 T CB -0.189 68.575 68.868 -0.174 0.000 0.962 105 T HN 0.388 nan 8.240 nan 0.000 0.516 106 L N 0.390 121.493 121.223 -0.201 0.000 4.367 106 L HA -0.240 4.100 4.340 -0.000 0.000 0.424 106 L C 1.461 178.139 176.870 -0.319 0.000 1.152 106 L CA 0.522 55.220 54.840 -0.236 0.000 0.974 106 L CB -2.408 39.516 42.059 -0.226 0.000 2.012 106 L HN 0.669 nan 8.230 nan 0.000 0.922 107 G N -1.008 107.613 108.800 -0.298 0.000 2.143 107 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 107 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 107 G C 0.497 175.123 174.900 -0.457 0.000 0.991 107 G CA 0.651 45.561 45.100 -0.317 0.000 0.689 107 G HN 1.086 nan 8.290 nan 0.000 0.522 108 V N -2.992 116.577 119.914 -0.575 0.000 3.485 108 V HA 0.655 4.775 4.120 -0.000 0.000 0.280 108 V C 0.873 176.611 176.094 -0.594 0.000 1.495 108 V CA 1.225 63.034 62.300 -0.817 0.000 1.018 108 V CB 0.312 31.261 31.823 -1.456 0.000 0.818 108 V HN 1.422 nan 8.190 nan 0.000 0.436 109 S N 1.027 116.502 115.700 -0.374 0.000 2.709 109 S HA 0.693 5.163 4.470 -0.000 0.000 0.302 109 S C -0.581 173.957 174.600 -0.104 0.000 1.127 109 S CA -0.033 58.076 58.200 -0.153 0.000 0.905 109 S CB 2.156 65.303 63.200 -0.088 0.000 1.151 109 S HN 0.522 nan 8.310 nan 0.000 0.510 110 D N 0.230 120.611 120.400 -0.033 0.000 2.425 110 D HA 0.302 4.942 4.640 -0.000 0.000 0.274 110 D C 1.146 177.461 176.300 0.026 0.000 1.242 110 D CA -0.276 53.719 54.000 -0.007 0.000 1.060 110 D CB -0.900 39.909 40.800 0.014 0.000 1.112 110 D HN 0.427 nan 8.370 nan 0.000 0.561 111 T N -0.967 113.623 114.554 0.060 0.000 2.788 111 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 111 T C 1.448 176.279 174.700 0.219 0.000 1.044 111 T CA 0.923 63.097 62.100 0.123 0.000 1.139 111 T CB -0.120 68.794 68.868 0.078 0.000 0.867 111 T HN 0.280 nan 8.240 nan 0.000 0.454 112 K N 0.604 121.099 120.400 0.159 0.000 2.365 112 K HA 0.119 4.439 4.320 -0.000 0.000 0.199 112 K C 1.717 178.482 176.600 0.275 0.000 1.045 112 K CA 0.713 57.117 56.287 0.195 0.000 0.962 112 K CB -0.520 32.044 32.500 0.107 0.000 0.759 112 K HN 0.523 nan 8.250 nan 0.000 0.469 113 G N 0.432 109.312 108.800 0.133 0.000 2.131 113 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.223 113 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.223 113 G C 0.159 175.055 174.900 -0.006 0.000 0.990 113 G CA 0.198 45.221 45.100 -0.127 0.000 0.671 113 G HN 0.565 nan 8.290 nan 0.000 0.521 114 A N -0.623 122.228 122.820 0.051 0.000 2.306 114 A HA 1.070 5.389 4.320 -0.000 0.000 0.330 114 A C 0.749 178.412 177.584 0.131 0.000 1.146 114 A CA 0.470 52.551 52.037 0.073 0.000 0.827 114 A CB 1.713 20.740 19.000 0.046 0.000 1.178 114 A HN 2.067 nan 8.150 nan 0.000 0.490 115 G N -0.736 108.174 108.800 0.184 0.000 2.428 115 G HA2 0.456 4.416 3.960 -0.000 0.000 0.304 115 G HA3 0.456 4.416 3.960 -0.000 0.000 0.304 115 G C -1.576 173.492 174.900 0.279 0.000 1.303 115 G CA -0.592 44.682 45.100 0.290 0.000 0.825 115 G HN 0.990 nan 8.290 nan 0.000 0.484 116 H N -0.088 119.120 119.070 0.231 0.000 2.736 116 H HA 0.609 5.165 4.556 -0.000 0.000 0.271 116 H C -0.962 174.499 175.328 0.221 0.000 1.184 116 H CA -0.824 55.284 56.048 0.099 0.000 1.378 116 H CB 0.277 30.073 29.762 0.058 0.000 1.428 116 H HN 0.567 nan 8.280 nan 0.000 0.500 117 F N 1.717 121.667 119.950 -0.001 0.000 2.807 117 F HA 0.553 5.080 4.527 -0.000 0.000 0.316 117 F C -2.455 173.335 175.800 -0.016 0.000 1.162 117 F CA -1.028 56.932 58.000 -0.068 0.000 0.910 117 F CB 0.683 39.649 39.000 -0.057 0.000 1.314 117 F HN -0.024 nan 8.300 nan 0.000 0.454 118 V N 0.862 120.815 119.914 0.065 0.000 2.686 118 V HA 0.964 5.084 4.120 -0.000 0.000 0.306 118 V C -0.154 176.073 176.094 0.222 0.000 1.065 118 V CA 0.051 62.365 62.300 0.023 0.000 0.894 118 V CB 1.272 33.102 31.823 0.011 0.000 1.004 118 V HN 1.459 nan 8.190 nan 0.000 0.424 119 G N 2.382 111.339 108.800 0.261 0.000 2.550 119 G HA2 0.605 4.565 3.960 -0.000 0.000 0.293 119 G HA3 0.605 4.565 3.960 -0.000 0.000 0.293 119 G C -2.072 172.994 174.900 0.276 0.000 1.402 119 G CA -0.483 44.803 45.100 0.309 0.000 0.784 119 G HN 0.570 nan 8.290 nan 0.000 0.482 120 V N 1.037 121.136 119.914 0.309 0.000 2.409 120 V HA 0.528 4.648 4.120 -0.000 0.000 0.291 120 V C -0.141 175.897 176.094 -0.095 0.000 1.020 120 V CA -0.696 61.676 62.300 0.120 0.000 0.848 120 V CB 1.086 33.038 31.823 0.215 0.000 0.990 120 V HN 0.939 nan 8.190 nan 0.000 0.430 121 E N 3.834 123.877 120.200 -0.261 0.000 2.202 121 E HA 0.659 5.009 4.350 -0.000 0.000 0.272 121 E C -1.573 174.631 176.600 -0.660 0.000 0.951 121 E CA -0.726 55.490 56.400 -0.306 0.000 0.813 121 E CB 1.766 31.413 29.700 -0.088 0.000 1.151 121 E HN 0.441 nan 8.360 nan 0.000 0.398 122 F N 1.585 121.465 119.950 -0.116 0.000 2.366 122 F HA 0.216 4.743 4.527 -0.000 0.000 0.357 122 F C -0.132 175.652 175.800 -0.026 0.000 1.107 122 F CA -0.934 56.953 58.000 -0.188 0.000 1.208 122 F CB 0.906 39.715 39.000 -0.318 0.000 1.464 122 F HN 0.441 nan 8.300 nan 0.000 0.501 123 D N 1.756 122.127 120.400 -0.049 0.000 2.325 123 D HA 0.065 4.705 4.640 -0.000 0.000 0.251 123 D C 0.995 177.315 176.300 0.033 0.000 1.196 123 D CA 0.268 54.210 54.000 -0.097 0.000 0.866 123 D CB 1.366 41.898 40.800 -0.447 0.000 1.101 123 D HN 0.515 nan 8.370 nan 0.000 0.476 124 T N 1.321 115.984 114.554 0.181 0.000 3.223 124 T HA 0.164 4.514 4.350 -0.000 0.000 0.259 124 T C -0.103 174.749 174.700 0.254 0.000 1.015 124 T CA -0.472 61.757 62.100 0.213 0.000 0.908 124 T CB -0.356 68.644 68.868 0.220 0.000 1.054 124 T HN 0.336 nan 8.240 nan 0.000 0.567 125 Y N 0.657 121.029 120.300 0.120 0.000 2.390 125 Y HA 0.502 5.052 4.550 -0.000 0.000 0.324 125 Y C -0.726 175.284 175.900 0.183 0.000 1.151 125 Y CA -1.231 56.950 58.100 0.136 0.000 1.053 125 Y CB 1.964 40.495 38.460 0.117 0.000 1.277 125 Y HN 0.041 nan 8.280 nan 0.000 0.432 126 S N 4.859 120.334 115.700 -0.376 0.000 2.498 126 S HA 0.254 4.724 4.470 -0.000 0.000 0.314 126 S C -0.875 173.705 174.600 -0.032 0.000 1.141 126 S CA -0.331 57.796 58.200 -0.122 0.000 1.087 126 S CB -0.977 62.128 63.200 -0.159 0.000 1.178 126 S HN 0.652 nan 8.310 nan 0.000 0.533 127 N N 3.010 121.863 118.700 0.255 0.000 2.469 127 N HA 0.145 4.885 4.740 -0.000 0.000 0.239 127 N C 1.138 176.706 175.510 0.097 0.000 1.053 127 N CA -0.330 52.880 53.050 0.265 0.000 0.937 127 N CB 1.311 40.021 38.487 0.372 0.000 1.163 127 N HN 0.565 nan 8.380 nan 0.000 0.509 128 S N 1.469 117.188 115.700 0.031 0.000 2.419 128 S HA -0.258 4.212 4.470 -0.000 0.000 0.235 128 S C 1.603 176.162 174.600 -0.069 0.000 1.019 128 S CA 0.904 59.097 58.200 -0.012 0.000 0.982 128 S CB -0.212 62.980 63.200 -0.013 0.000 0.789 128 S HN 0.735 nan 8.310 nan 0.000 0.490 129 E N 0.717 120.798 120.200 -0.199 0.000 2.338 129 E HA -0.171 4.178 4.350 -0.000 0.000 0.197 129 E C 0.453 176.853 176.600 -0.333 0.000 1.007 129 E CA 0.947 57.147 56.400 -0.334 0.000 0.849 129 E CB -0.446 28.938 29.700 -0.527 0.000 0.774 129 E HN 0.735 nan 8.360 nan 0.000 0.506 130 Y N 0.846 121.184 120.300 0.064 0.000 2.584 130 Y HA 0.292 4.842 4.550 -0.000 0.000 0.254 130 Y C 0.042 175.973 175.900 0.051 0.000 1.177 130 Y CA -0.995 57.143 58.100 0.063 0.000 1.216 130 Y CB -0.020 38.491 38.460 0.085 0.000 1.172 130 Y HN -0.097 nan 8.280 nan 0.000 0.529 131 N N 1.084 119.854 118.700 0.117 0.000 2.758 131 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 131 N C -1.096 174.446 175.510 0.052 0.000 1.076 131 N CA 0.897 53.986 53.050 0.065 0.000 0.696 131 N CB -0.978 37.543 38.487 0.056 0.000 0.979 131 N HN 0.345 nan 8.380 nan 0.000 0.550 132 D N 0.622 121.069 120.400 0.078 0.000 2.372 132 D HA 0.275 4.915 4.640 -0.000 0.000 0.243 132 D C -1.784 174.467 176.300 -0.081 0.000 1.121 132 D CA -0.837 53.181 54.000 0.030 0.000 0.898 132 D CB 0.542 41.450 40.800 0.180 0.000 1.202 132 D HN 0.111 nan 8.370 nan 0.000 0.428 133 P HA 0.130 nan 4.420 nan 0.000 0.272 133 P C -1.882 175.373 177.300 -0.075 0.000 1.230 133 P CA -0.940 62.039 63.100 -0.200 0.000 0.788 133 P CB 0.311 31.799 31.700 -0.353 0.000 0.949 134 P HA -0.049 nan 4.420 nan 0.000 0.239 134 P C 0.034 177.346 177.300 0.020 0.000 1.184 134 P CA 1.033 64.126 63.100 -0.012 0.000 0.760 134 P CB 0.007 31.699 31.700 -0.014 0.000 0.884 135 T N -4.144 110.460 114.554 0.082 0.000 2.831 135 T HA 0.380 4.730 4.350 -0.000 0.000 0.287 135 T C -0.492 174.377 174.700 0.282 0.000 1.070 135 T CA -0.855 61.321 62.100 0.125 0.000 1.010 135 T CB 0.924 69.855 68.868 0.106 0.000 1.264 135 T HN -0.314 nan 8.240 nan 0.000 0.532 136 D N 1.832 122.366 120.400 0.222 0.000 2.400 136 D HA 0.336 4.976 4.640 -0.000 0.000 0.238 136 D C 0.343 176.912 176.300 0.449 0.000 1.157 136 D CA 0.716 54.881 54.000 0.274 0.000 0.889 136 D CB 0.162 41.055 40.800 0.156 0.000 1.199 136 D HN 0.813 nan 8.370 nan 0.000 0.436 137 H N -2.641 116.673 119.070 0.408 0.000 2.967 137 H HA 0.537 5.093 4.556 -0.000 0.000 0.318 137 H C -1.568 173.882 175.328 0.203 0.000 1.375 137 H CA -0.962 55.282 56.048 0.327 0.000 1.132 137 H CB 0.053 29.921 29.762 0.177 0.000 1.848 137 H HN 0.109 nan 8.280 nan 0.000 0.524 138 V N 0.225 120.221 119.914 0.137 0.000 2.581 138 V HA 0.733 4.853 4.120 -0.000 0.000 0.303 138 V C 0.451 176.540 176.094 -0.010 0.000 1.041 138 V CA 0.074 62.266 62.300 -0.180 0.000 0.907 138 V CB 1.574 33.219 31.823 -0.296 0.000 0.994 138 V HN 1.087 nan 8.190 nan 0.000 0.442 139 G N 3.252 112.005 108.800 -0.079 0.000 2.690 139 G HA2 0.668 4.628 3.960 -0.000 0.000 0.293 139 G HA3 0.668 4.628 3.960 -0.000 0.000 0.293 139 G C -1.614 173.289 174.900 0.005 0.000 1.399 139 G CA -0.607 44.511 45.100 0.030 0.000 0.890 139 G HN 0.386 nan 8.290 nan 0.000 0.485 140 I N 1.760 122.357 120.570 0.044 0.000 2.321 140 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 140 I C -0.958 175.198 176.117 0.064 0.000 0.998 140 I CA -0.870 60.470 61.300 0.067 0.000 1.227 140 I CB 1.323 39.367 38.000 0.073 0.000 1.368 140 I HN 0.272 nan 8.210 nan 0.000 0.466 141 D N 6.089 126.538 120.400 0.081 0.000 2.308 141 D HA 0.410 5.050 4.640 -0.000 0.000 0.242 141 D C -0.420 175.831 176.300 -0.081 0.000 1.059 141 D CA -0.208 53.818 54.000 0.043 0.000 0.830 141 D CB 2.871 43.782 40.800 0.186 0.000 1.161 141 D HN 0.075 nan 8.370 nan 0.000 0.494 142 V N 3.993 123.808 119.914 -0.164 0.000 2.305 142 V HA 0.196 4.315 4.120 -0.000 0.000 0.275 142 V C 0.166 176.041 176.094 -0.365 0.000 1.020 142 V CA -0.817 61.346 62.300 -0.228 0.000 0.811 142 V CB 0.629 32.397 31.823 -0.093 0.000 1.031 142 V HN 0.546 nan 8.190 nan 0.000 0.439 143 N N 1.835 120.100 118.700 -0.725 0.000 2.741 143 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 143 N C -0.009 175.223 175.510 -0.463 0.000 1.112 143 N CA 1.596 54.249 53.050 -0.662 0.000 0.750 143 N CB -0.723 37.625 38.487 -0.232 0.000 1.119 143 N HN 0.857 nan 8.380 nan 0.000 0.561 144 S N -1.712 113.706 115.700 -0.471 0.000 2.586 144 S HA 0.397 4.867 4.470 -0.000 0.000 0.277 144 S C 0.464 175.126 174.600 0.103 0.000 1.131 144 S CA -0.183 57.990 58.200 -0.046 0.000 0.848 144 S CB 1.041 64.218 63.200 -0.038 0.000 1.091 144 S HN 0.327 nan 8.310 nan 0.000 0.453 145 V N -0.022 119.944 119.914 0.086 0.000 3.623 145 V HA 0.396 4.516 4.120 -0.000 0.000 0.271 145 V C 0.521 176.641 176.094 0.043 0.000 1.248 145 V CA 0.743 63.057 62.300 0.023 0.000 1.156 145 V CB -0.355 31.339 31.823 -0.214 0.000 0.870 145 V HN 0.741 nan 8.190 nan 0.000 0.453 146 D N 2.166 122.605 120.400 0.065 0.000 2.468 146 D HA 0.202 4.842 4.640 -0.000 0.000 0.218 146 D C 0.207 176.548 176.300 0.068 0.000 1.155 146 D CA 0.288 54.352 54.000 0.107 0.000 0.924 146 D CB 0.600 41.467 40.800 0.111 0.000 1.029 146 D HN 0.415 nan 8.370 nan 0.000 0.515 147 S N 1.778 117.525 115.700 0.078 0.000 2.558 147 S HA -0.030 4.440 4.470 -0.000 0.000 0.293 147 S C 1.862 176.485 174.600 0.038 0.000 1.292 147 S CA -0.677 57.560 58.200 0.062 0.000 1.063 147 S CB 1.590 64.840 63.200 0.084 0.000 0.831 147 S HN 0.346 nan 8.310 nan 0.000 0.499 148 V N 2.766 122.696 119.914 0.028 0.000 2.427 148 V HA -0.009 4.111 4.120 -0.000 0.000 0.248 148 V C 1.003 177.111 176.094 0.024 0.000 1.051 148 V CA 1.575 63.887 62.300 0.020 0.000 1.048 148 V CB -0.389 31.444 31.823 0.016 0.000 0.666 148 V HN 0.788 nan 8.190 nan 0.000 0.456 149 K N -0.298 120.121 120.400 0.031 0.000 2.557 149 K HA 0.455 4.775 4.320 -0.000 0.000 0.261 149 K C -0.964 175.659 176.600 0.039 0.000 0.932 149 K CA -0.234 56.071 56.287 0.030 0.000 0.829 149 K CB 2.247 34.766 32.500 0.032 0.000 1.358 149 K HN 0.248 nan 8.250 nan 0.000 0.430 150 T N -1.314 113.261 114.554 0.035 0.000 2.887 150 T HA 0.688 5.038 4.350 -0.000 0.000 0.292 150 T C -1.319 173.420 174.700 0.065 0.000 1.087 150 T CA -0.814 61.321 62.100 0.058 0.000 1.009 150 T CB 1.782 70.664 68.868 0.022 0.000 1.203 150 T HN 0.323 nan 8.240 nan 0.000 0.518 151 V N 1.495 121.475 119.914 0.110 0.000 2.777 151 V HA 0.586 4.706 4.120 -0.000 0.000 0.306 151 V C -2.922 173.295 176.094 0.205 0.000 1.112 151 V CA -2.241 60.132 62.300 0.121 0.000 0.917 151 V CB 2.247 34.130 31.823 0.100 0.000 1.018 151 V HN 0.867 nan 8.190 nan 0.000 0.426 152 P HA 0.186 nan 4.420 nan 0.000 0.266 152 P C -1.462 176.050 177.300 0.354 0.000 1.193 152 P CA 0.583 63.827 63.100 0.241 0.000 0.770 152 P CB 0.286 32.077 31.700 0.153 0.000 0.836 153 W N 2.873 124.253 121.300 0.134 0.000 2.961 153 W HA 0.537 5.198 4.660 0.001 0.000 0.368 153 W C -1.901 174.686 176.519 0.114 0.000 1.213 153 W CA -0.378 57.044 57.345 0.129 0.000 1.173 153 W CB 1.207 30.768 29.460 0.168 0.000 1.487 153 W HN 0.197 nan 8.180 nan 0.000 0.585 154 N N 1.476 119.681 118.700 -0.825 0.000 2.478 154 N HA 0.359 5.099 4.740 -0.000 0.000 0.291 154 N C -2.041 172.712 175.510 -1.261 0.000 1.090 154 N CA -0.289 52.321 53.050 -0.732 0.000 0.911 154 N CB 2.205 40.471 38.487 -0.368 0.000 1.546 154 N HN 0.332 nan 8.380 nan 0.000 0.500 155 S N 2.576 117.727 115.700 -0.915 0.000 2.452 155 S HA 0.491 4.961 4.470 -0.000 0.000 0.284 155 S C -0.776 173.636 174.600 -0.313 0.000 1.171 155 S CA -0.465 57.311 58.200 -0.707 0.000 1.064 155 S CB 0.157 63.169 63.200 -0.313 0.000 0.967 155 S HN 0.339 nan 8.310 nan 0.000 0.484 156 V N 5.240 125.017 119.914 -0.228 0.000 2.347 156 V HA 0.349 4.469 4.120 -0.000 0.000 0.280 156 V C 0.605 176.665 176.094 -0.055 0.000 1.021 156 V CA -0.718 61.509 62.300 -0.122 0.000 0.847 156 V CB 1.362 33.119 31.823 -0.110 0.000 0.990 156 V HN 0.922 nan 8.190 nan 0.000 0.444 157 S N 4.340 120.017 115.700 -0.038 0.000 2.544 157 S HA 0.346 4.816 4.470 -0.000 0.000 0.290 157 S C 1.374 175.969 174.600 -0.009 0.000 1.276 157 S CA 0.855 59.046 58.200 -0.014 0.000 1.075 157 S CB -0.075 63.118 63.200 -0.011 0.000 0.849 157 S HN 1.957 nan 8.310 nan 0.000 0.494 158 G N 2.849 111.651 108.800 0.003 0.000 2.148 158 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.254 158 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.254 158 G C 0.148 175.046 174.900 -0.002 0.000 0.981 158 G CA 0.154 45.257 45.100 0.004 0.000 0.670 158 G HN 1.440 nan 8.290 nan 0.000 0.528 159 A N -0.164 122.651 122.820 -0.008 0.000 2.290 159 A HA 0.752 5.072 4.320 -0.000 0.000 0.310 159 A C 0.338 177.894 177.584 -0.047 0.000 1.202 159 A CA -0.219 51.802 52.037 -0.027 0.000 0.837 159 A CB 1.541 20.517 19.000 -0.040 0.000 1.139 159 A HN 1.063 nan 8.150 nan 0.000 0.509 160 V N 3.982 123.859 119.914 -0.062 0.000 2.427 160 V HA 0.221 4.341 4.120 -0.000 0.000 0.268 160 V C 0.174 176.153 176.094 -0.191 0.000 1.046 160 V CA -0.049 62.188 62.300 -0.105 0.000 0.970 160 V CB 0.784 32.569 31.823 -0.062 0.000 1.001 160 V HN 0.602 nan 8.190 nan 0.000 0.476 161 V N 6.077 125.754 119.914 -0.396 0.000 2.612 161 V HA 0.501 4.621 4.120 -0.000 0.000 0.301 161 V C 0.068 175.827 176.094 -0.558 0.000 1.046 161 V CA -0.949 61.038 62.300 -0.522 0.000 0.946 161 V CB 1.834 33.126 31.823 -0.885 0.000 1.003 161 V HN 0.805 nan 8.190 nan 0.000 0.459 162 K N 2.527 122.700 120.400 -0.379 0.000 2.316 162 K HA 0.827 5.147 4.320 -0.000 0.000 0.251 162 K C -1.618 174.761 176.600 -0.367 0.000 0.934 162 K CA -0.692 55.397 56.287 -0.329 0.000 0.802 162 K CB 2.498 34.885 32.500 -0.189 0.000 1.171 162 K HN 0.420 nan 8.250 nan 0.000 0.426 163 V N 1.509 121.109 119.914 -0.523 0.000 2.709 163 V HA 0.432 4.552 4.120 -0.000 0.000 0.308 163 V C -0.712 175.080 176.094 -0.503 0.000 1.062 163 V CA -0.764 61.203 62.300 -0.555 0.000 0.901 163 V CB 2.263 33.556 31.823 -0.883 0.000 1.003 163 V HN 0.809 nan 8.190 nan 0.000 0.425 164 T N 3.303 117.706 114.554 -0.251 0.000 2.848 164 T HA 0.709 5.059 4.350 -0.000 0.000 0.285 164 T C -0.785 173.887 174.700 -0.047 0.000 0.995 164 T CA -0.465 61.554 62.100 -0.136 0.000 0.970 164 T CB 1.825 70.643 68.868 -0.082 0.000 0.976 164 T HN 0.397 nan 8.240 nan 0.000 0.441 165 V N 4.295 124.225 119.914 0.027 0.000 2.656 165 V HA 0.621 4.740 4.120 -0.000 0.000 0.307 165 V C -0.648 175.498 176.094 0.087 0.000 1.051 165 V CA -0.822 61.547 62.300 0.115 0.000 0.893 165 V CB 1.886 33.866 31.823 0.263 0.000 0.999 165 V HN 0.800 nan 8.190 nan 0.000 0.426 166 I N 4.158 124.738 120.570 0.016 0.000 2.533 166 I HA 0.439 4.609 4.170 -0.000 0.000 0.290 166 I C -1.646 174.365 176.117 -0.177 0.000 1.056 166 I CA -0.740 60.503 61.300 -0.095 0.000 1.057 166 I CB 2.217 40.167 38.000 -0.083 0.000 1.240 166 I HN 0.666 nan 8.210 nan 0.000 0.423 167 Y N 5.174 125.146 120.300 -0.547 0.000 2.326 167 Y HA 0.391 4.941 4.550 -0.000 0.000 0.331 167 Y C -0.811 174.893 175.900 -0.326 0.000 0.962 167 Y CA -0.758 57.018 58.100 -0.539 0.000 1.167 167 Y CB 1.355 39.176 38.460 -1.065 0.000 1.148 167 Y HN 0.532 nan 8.280 nan 0.000 0.463 168 D N 3.246 123.211 120.400 -0.725 0.000 2.359 168 D HA 0.169 4.809 4.640 -0.000 0.000 0.230 168 D C 0.862 176.806 176.300 -0.594 0.000 1.118 168 D CA 0.184 53.895 54.000 -0.481 0.000 0.844 168 D CB 1.377 41.993 40.800 -0.306 0.000 1.059 168 D HN 0.599 nan 8.370 nan 0.000 0.493 169 S N 2.049 117.589 115.700 -0.268 0.000 2.370 169 S HA -0.234 4.236 4.470 -0.000 0.000 0.226 169 S C 1.814 176.364 174.600 -0.083 0.000 1.033 169 S CA 1.269 59.429 58.200 -0.066 0.000 1.011 169 S CB -0.446 62.814 63.200 0.100 0.000 0.852 169 S HN 0.417 nan 8.310 nan 0.000 0.457 170 S N 2.227 117.874 115.700 -0.090 0.000 2.353 170 S HA -0.120 4.350 4.470 -0.000 0.000 0.222 170 S C 2.273 176.823 174.600 -0.083 0.000 1.035 170 S CA 1.831 59.992 58.200 -0.066 0.000 1.025 170 S CB -1.195 61.970 63.200 -0.059 0.000 0.902 170 S HN 0.939 nan 8.310 nan 0.000 0.440 171 T N -1.323 113.153 114.554 -0.130 0.000 3.065 171 T HA 0.273 4.623 4.350 -0.000 0.000 0.252 171 T C 0.423 175.038 174.700 -0.142 0.000 1.099 171 T CA 0.105 62.133 62.100 -0.119 0.000 1.063 171 T CB -0.425 68.371 68.868 -0.120 0.000 0.948 171 T HN 0.345 nan 8.240 nan 0.000 0.506 172 K N 1.352 121.607 120.400 -0.241 0.000 3.117 172 K HA -0.121 4.199 4.320 -0.000 0.000 0.269 172 K C -0.729 175.722 176.600 -0.248 0.000 1.098 172 K CA 0.645 56.786 56.287 -0.243 0.000 0.785 172 K CB -2.377 30.131 32.500 0.012 0.000 1.242 172 K HN 0.482 nan 8.250 nan 0.000 0.491 173 T N 0.941 115.259 114.554 -0.393 0.000 2.829 173 T HA 0.513 4.863 4.350 -0.000 0.000 0.282 173 T C -0.398 174.171 174.700 -0.218 0.000 0.990 173 T CA -0.744 61.232 62.100 -0.207 0.000 1.028 173 T CB 1.503 70.278 68.868 -0.156 0.000 0.951 173 T HN 0.221 nan 8.240 nan 0.000 0.460 174 L N 3.812 125.056 121.223 0.034 0.000 2.319 174 L HA 0.641 4.981 4.340 -0.000 0.000 0.281 174 L C -0.402 176.521 176.870 0.088 0.000 1.005 174 L CA -0.107 54.828 54.840 0.159 0.000 0.828 174 L CB 1.191 43.449 42.059 0.331 0.000 1.227 174 L HN 0.734 nan 8.230 nan 0.000 0.415 175 S N 3.818 119.550 115.700 0.053 0.000 2.526 175 S HA 0.896 5.366 4.470 -0.000 0.000 0.293 175 S C -0.814 173.822 174.600 0.061 0.000 1.092 175 S CA -0.814 57.412 58.200 0.042 0.000 0.980 175 S CB 1.866 65.067 63.200 0.002 0.000 1.048 175 S HN 0.370 nan 8.310 nan 0.000 0.483 176 V N 1.048 121.000 119.914 0.062 0.000 2.680 176 V HA 0.890 5.010 4.120 -0.000 0.000 0.309 176 V C -0.200 175.914 176.094 0.034 0.000 1.052 176 V CA -0.779 61.560 62.300 0.065 0.000 0.908 176 V CB 1.713 33.591 31.823 0.091 0.000 1.001 176 V HN 1.216 nan 8.190 nan 0.000 0.431 177 A N 3.757 126.584 122.820 0.013 0.000 2.332 177 A HA 0.821 5.141 4.320 -0.000 0.000 0.300 177 A C -0.994 176.580 177.584 -0.017 0.000 1.153 177 A CA -0.498 51.540 52.037 0.001 0.000 0.764 177 A CB 1.443 20.435 19.000 -0.014 0.000 1.174 177 A HN 0.694 nan 8.150 nan 0.000 0.467 178 V N 2.561 122.482 119.914 0.011 0.000 2.347 178 V HA 0.416 4.536 4.120 -0.000 0.000 0.280 178 V C 0.160 176.273 176.094 0.031 0.000 1.021 178 V CA -0.322 61.981 62.300 0.005 0.000 0.847 178 V CB 1.426 33.268 31.823 0.032 0.000 0.990 178 V HN 0.841 nan 8.190 nan 0.000 0.444 179 T N 5.063 119.604 114.554 -0.023 0.000 2.762 179 T HA 0.280 4.630 4.350 -0.000 0.000 0.303 179 T C 0.365 175.071 174.700 0.009 0.000 0.977 179 T CA -0.358 61.738 62.100 -0.006 0.000 0.961 179 T CB -0.051 68.790 68.868 -0.044 0.000 0.944 179 T HN 0.568 nan 8.240 nan 0.000 0.481 180 N N 2.125 120.870 118.700 0.075 0.000 2.326 180 N HA 0.016 4.756 4.740 -0.000 0.000 0.239 180 N C 1.255 176.769 175.510 0.007 0.000 1.301 180 N CA -0.362 52.734 53.050 0.076 0.000 0.909 180 N CB 0.614 39.161 38.487 0.100 0.000 1.156 180 N HN 0.574 nan 8.380 nan 0.000 0.462 181 D N 0.175 120.567 120.400 -0.013 0.000 2.104 181 D HA -0.162 4.478 4.640 -0.000 0.000 0.194 181 D C 1.176 177.465 176.300 -0.018 0.000 0.994 181 D CA 1.456 55.440 54.000 -0.027 0.000 0.830 181 D CB -0.195 40.584 40.800 -0.035 0.000 0.959 181 D HN 0.755 nan 8.370 nan 0.000 0.452 182 N N -1.753 116.939 118.700 -0.013 0.000 2.571 182 N HA 0.025 4.765 4.740 -0.000 0.000 0.189 182 N C 1.343 176.852 175.510 -0.002 0.000 1.154 182 N CA 0.729 53.774 53.050 -0.009 0.000 0.907 182 N CB 0.376 38.857 38.487 -0.010 0.000 0.977 182 N HN 0.266 nan 8.380 nan 0.000 0.449 183 G N 0.187 108.987 108.800 0.001 0.000 2.279 183 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.223 183 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.223 183 G C -0.437 174.472 174.900 0.014 0.000 1.015 183 G CA 0.095 45.197 45.100 0.003 0.000 0.621 183 G HN 0.443 nan 8.290 nan 0.000 0.506 184 D N 1.314 121.728 120.400 0.024 0.000 2.400 184 D HA 0.503 5.143 4.640 -0.000 0.000 0.238 184 D C 1.086 177.421 176.300 0.059 0.000 1.157 184 D CA 0.791 54.815 54.000 0.040 0.000 0.889 184 D CB 0.913 41.741 40.800 0.047 0.000 1.199 184 D HN 0.902 nan 8.370 nan 0.000 0.436 185 I N -2.633 117.973 120.570 0.060 0.000 2.740 185 I HA 0.620 4.790 4.170 -0.000 0.000 0.303 185 I C -0.536 175.637 176.117 0.094 0.000 1.044 185 I CA -0.673 60.669 61.300 0.069 0.000 1.064 185 I CB 2.397 40.419 38.000 0.038 0.000 1.249 185 I HN -0.014 nan 8.210 nan 0.000 0.433 186 T N 2.433 117.053 114.554 0.110 0.000 2.861 186 T HA 0.657 5.007 4.350 -0.000 0.000 0.287 186 T C -0.305 174.439 174.700 0.073 0.000 1.003 186 T CA -0.609 61.564 62.100 0.121 0.000 0.977 186 T CB 1.766 70.758 68.868 0.207 0.000 0.996 186 T HN 0.926 nan 8.240 nan 0.000 0.448 187 T N 0.231 114.821 114.554 0.061 0.000 2.906 187 T HA 0.865 5.215 4.350 -0.000 0.000 0.295 187 T C -0.836 173.889 174.700 0.040 0.000 1.075 187 T CA -0.908 61.217 62.100 0.041 0.000 1.005 187 T CB 1.745 70.632 68.868 0.031 0.000 1.136 187 T HN 0.702 nan 8.240 nan 0.000 0.498 188 I N 0.456 121.047 120.570 0.034 0.000 2.743 188 I HA 0.673 4.842 4.170 -0.000 0.000 0.292 188 I C -1.753 174.387 176.117 0.038 0.000 1.343 188 I CA -0.754 60.567 61.300 0.035 0.000 1.038 188 I CB 1.625 39.643 38.000 0.029 0.000 1.311 188 I HN 1.218 nan 8.210 nan 0.000 0.426 189 A N 5.319 128.160 122.820 0.035 0.000 2.475 189 A HA 0.891 5.211 4.320 -0.000 0.000 0.301 189 A C -1.456 176.151 177.584 0.039 0.000 1.059 189 A CA -0.444 51.614 52.037 0.036 0.000 0.710 189 A CB 2.085 21.095 19.000 0.017 0.000 1.288 189 A HN 0.624 nan 8.150 nan 0.000 0.408 190 Q N 0.448 120.278 119.800 0.051 0.000 2.386 190 Q HA 0.520 4.860 4.340 -0.000 0.000 0.274 190 Q C -2.091 173.945 176.000 0.061 0.000 1.011 190 Q CA -0.412 55.422 55.803 0.052 0.000 0.867 190 Q CB 2.079 30.855 28.738 0.064 0.000 1.409 190 Q HN 0.753 nan 8.270 nan 0.000 0.395 191 V N 3.675 123.615 119.914 0.043 0.000 2.427 191 V HA 0.521 4.641 4.120 -0.000 0.000 0.268 191 V C -0.593 175.549 176.094 0.079 0.000 1.046 191 V CA -0.248 62.079 62.300 0.045 0.000 0.970 191 V CB 1.063 32.895 31.823 0.015 0.000 1.001 191 V HN 0.606 nan 8.190 nan 0.000 0.476 192 V N 4.096 124.097 119.914 0.146 0.000 2.482 192 V HA 0.324 4.444 4.120 -0.000 0.000 0.295 192 V C -0.374 175.838 176.094 0.198 0.000 1.026 192 V CA -0.757 61.638 62.300 0.158 0.000 0.856 192 V CB 1.998 33.934 31.823 0.188 0.000 1.001 192 V HN 0.809 nan 8.190 nan 0.000 0.424 193 D N 4.282 124.746 120.400 0.105 0.000 2.435 193 D HA 0.252 4.892 4.640 -0.000 0.000 0.230 193 D C 1.217 177.544 176.300 0.045 0.000 1.215 193 D CA 0.027 54.075 54.000 0.080 0.000 0.947 193 D CB 0.827 41.632 40.800 0.009 0.000 1.048 193 D HN 0.472 nan 8.370 nan 0.000 0.512 194 L N 2.827 124.097 121.223 0.078 0.000 2.081 194 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 194 L C 2.322 179.178 176.870 -0.024 0.000 1.080 194 L CA 1.065 55.923 54.840 0.030 0.000 0.754 194 L CB -0.282 41.779 42.059 0.003 0.000 0.893 194 L HN 0.377 nan 8.230 nan 0.000 0.433 195 K N 0.285 120.550 120.400 -0.225 0.000 2.362 195 K HA -0.116 4.204 4.320 -0.000 0.000 0.200 195 K C 1.718 178.016 176.600 -0.504 0.000 1.046 195 K CA 1.098 56.917 56.287 -0.779 0.000 0.952 195 K CB 0.100 32.063 32.500 -0.894 0.000 0.753 195 K HN 0.302 nan 8.250 nan 0.000 0.466 196 A N -0.138 122.557 122.820 -0.209 0.000 2.252 196 A HA 0.121 4.441 4.320 -0.000 0.000 0.213 196 A C 1.321 178.902 177.584 -0.005 0.000 1.188 196 A CA -0.002 51.969 52.037 -0.109 0.000 0.863 196 A CB 0.282 19.229 19.000 -0.089 0.000 0.893 196 A HN 0.045 nan 8.150 nan 0.000 0.495 197 K N -0.792 119.629 120.400 0.035 0.000 2.365 197 K HA 0.429 4.749 4.320 -0.000 0.000 0.195 197 K C 0.103 176.830 176.600 0.212 0.000 1.079 197 K CA 0.427 56.770 56.287 0.094 0.000 0.979 197 K CB 0.291 32.820 32.500 0.048 0.000 0.929 197 K HN 0.404 nan 8.250 nan 0.000 0.523 198 L N 1.803 123.146 121.223 0.200 0.000 2.283 198 L HA 0.450 4.790 4.340 -0.000 0.000 0.259 198 L C -2.431 174.673 176.870 0.390 0.000 1.027 198 L CA -2.183 52.779 54.840 0.204 0.000 0.828 198 L CB 2.375 44.473 42.059 0.066 0.000 1.380 198 L HN -0.134 nan 8.230 nan 0.000 0.425 199 P HA 0.217 nan 4.420 nan 0.000 0.281 199 P C -0.234 176.987 177.300 -0.131 0.000 1.281 199 P CA -0.453 62.760 63.100 0.188 0.000 0.811 199 P CB 1.035 32.772 31.700 0.062 0.000 1.154 200 E N -0.011 119.785 120.200 -0.674 0.000 2.114 200 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 200 E C 0.292 176.625 176.600 -0.446 0.000 1.008 200 E CA 1.429 57.206 56.400 -1.038 0.000 0.810 200 E CB -0.144 29.003 29.700 -0.920 0.000 0.739 200 E HN 0.368 nan 8.360 nan 0.000 0.456 201 R N 0.283 120.624 120.500 -0.264 0.000 2.393 201 R HA 0.355 4.694 4.340 -0.000 0.000 0.310 201 R C -0.553 175.667 176.300 -0.132 0.000 0.968 201 R CA -0.447 55.562 56.100 -0.151 0.000 0.867 201 R CB 1.882 32.109 30.300 -0.121 0.000 1.124 201 R HN -0.051 nan 8.270 nan 0.000 0.450 202 V N -1.594 118.243 119.914 -0.128 0.000 3.182 202 V HA 0.656 4.776 4.120 -0.000 0.000 0.308 202 V C -0.989 174.966 176.094 -0.232 0.000 1.240 202 V CA -1.168 61.004 62.300 -0.213 0.000 1.063 202 V CB 2.510 34.138 31.823 -0.325 0.000 1.076 202 V HN 0.592 nan 8.190 nan 0.000 0.446 203 K N 0.756 120.947 120.400 -0.347 0.000 2.378 203 K HA 0.684 5.004 4.320 -0.000 0.000 0.252 203 K C -1.935 174.312 176.600 -0.589 0.000 0.931 203 K CA -0.309 55.794 56.287 -0.308 0.000 0.794 203 K CB 2.389 34.757 32.500 -0.219 0.000 1.181 203 K HN 0.598 nan 8.250 nan 0.000 0.425 204 F N 0.385 120.119 119.950 -0.360 0.000 2.425 204 F HA 0.670 5.197 4.527 -0.000 0.000 0.331 204 F C 0.947 176.373 175.800 -0.624 0.000 1.085 204 F CA -0.021 57.666 58.000 -0.523 0.000 1.028 204 F CB 2.172 41.004 39.000 -0.280 0.000 1.177 204 F HN 0.670 nan 8.300 nan 0.000 0.487 205 G N 1.096 109.295 108.800 -1.002 0.000 2.342 205 G HA2 0.523 4.483 3.960 -0.000 0.000 0.297 205 G HA3 0.523 4.483 3.960 -0.000 0.000 0.297 205 G C -2.195 171.935 174.900 -1.282 0.000 1.313 205 G CA -0.819 43.552 45.100 -1.215 0.000 0.830 205 G HN 0.234 nan 8.290 nan 0.000 0.506 206 F N -0.067 119.624 119.950 -0.431 0.000 2.575 206 F HA 0.910 5.437 4.527 0.000 0.000 0.330 206 F C 0.616 176.452 175.800 0.060 0.000 1.056 206 F CA -1.209 56.684 58.000 -0.178 0.000 0.964 206 F CB 2.296 41.097 39.000 -0.332 0.000 1.258 206 F HN 0.586 nan 8.300 nan 0.000 0.484 207 S N 0.246 116.074 115.700 0.214 0.000 2.556 207 S HA 0.928 5.398 4.470 -0.000 0.000 0.271 207 S C -1.565 172.953 174.600 -0.137 0.000 1.135 207 S CA -0.203 57.989 58.200 -0.013 0.000 0.858 207 S CB 1.549 64.617 63.200 -0.220 0.000 1.114 207 S HN 1.219 nan 8.310 nan 0.000 0.468 208 A N 1.661 124.344 122.820 -0.229 0.000 2.606 208 A HA 0.950 5.270 4.320 -0.000 0.000 0.293 208 A C -0.666 176.698 177.584 -0.367 0.000 1.082 208 A CA -0.253 51.539 52.037 -0.407 0.000 0.685 208 A CB 1.380 20.006 19.000 -0.623 0.000 1.284 208 A HN 1.870 nan 8.150 nan 0.000 0.408 209 S N -0.783 114.675 115.700 -0.402 0.000 2.615 209 S HA 0.930 5.400 4.470 -0.000 0.000 0.269 209 S C -0.201 174.316 174.600 -0.137 0.000 1.161 209 S CA -0.176 57.888 58.200 -0.227 0.000 0.817 209 S CB 1.187 64.283 63.200 -0.174 0.000 1.131 209 S HN 2.315 nan 8.310 nan 0.000 0.467 210 G N -0.041 108.709 108.800 -0.084 0.000 2.766 210 G HA2 0.795 4.754 3.960 -0.000 0.000 0.288 210 G HA3 0.795 4.754 3.960 -0.000 0.000 0.288 210 G C -0.548 174.312 174.900 -0.066 0.000 1.408 210 G CA -0.160 44.911 45.100 -0.048 0.000 0.852 210 G HN 1.550 nan 8.290 nan 0.000 0.487 211 S N -1.452 114.207 115.700 -0.069 0.000 3.255 211 S HA 0.512 4.982 4.470 -0.000 0.000 0.305 211 S C 1.305 175.877 174.600 -0.046 0.000 1.067 211 S CA -0.174 57.989 58.200 -0.061 0.000 0.966 211 S CB 0.665 63.818 63.200 -0.078 0.000 1.366 211 S HN 0.707 nan 8.310 nan 0.000 0.717 212 L N 0.468 121.681 121.223 -0.018 0.000 2.007 212 L HA 0.264 4.604 4.340 -0.000 0.000 0.205 212 L C 2.199 179.123 176.870 0.090 0.000 1.073 212 L CA 1.913 56.766 54.840 0.021 0.000 0.744 212 L CB -0.966 41.109 42.059 0.026 0.000 0.898 212 L HN 0.894 nan 8.230 nan 0.000 0.435 213 G N -1.281 107.575 108.800 0.093 0.000 2.838 213 G HA2 0.103 4.063 3.960 -0.000 0.000 0.210 213 G HA3 0.103 4.063 3.960 -0.000 0.000 0.210 213 G C 0.654 175.679 174.900 0.208 0.000 1.153 213 G CA 0.393 45.607 45.100 0.190 0.000 0.778 213 G HN 0.469 nan 8.290 nan 0.000 0.539 214 G N 0.387 109.220 108.800 0.055 0.000 2.377 214 G HA2 0.631 4.591 3.960 -0.000 0.000 0.316 214 G HA3 0.631 4.591 3.960 -0.000 0.000 0.316 214 G C -0.553 174.339 174.900 -0.013 0.000 1.115 214 G CA -0.647 44.466 45.100 0.020 0.000 0.952 214 G HN 0.252 nan 8.290 nan 0.000 0.441 215 R N 1.344 121.843 120.500 -0.001 0.000 2.643 215 R HA 0.547 4.887 4.340 -0.000 0.000 0.269 215 R C -0.832 175.452 176.300 -0.028 0.000 1.037 215 R CA -0.860 55.184 56.100 -0.093 0.000 0.894 215 R CB 2.464 32.513 30.300 -0.417 0.000 1.238 215 R HN 0.792 nan 8.270 nan 0.000 0.459 216 Q N 1.682 121.452 119.800 -0.051 0.000 2.687 216 Q HA 0.421 4.761 4.340 -0.000 0.000 0.295 216 Q C -1.306 174.568 176.000 -0.209 0.000 0.920 216 Q CA -0.955 54.776 55.803 -0.120 0.000 0.766 216 Q CB 1.256 29.896 28.738 -0.164 0.000 1.467 216 Q HN 0.489 nan 8.270 nan 0.000 0.415 217 I N 1.826 122.281 120.570 -0.191 0.000 2.441 217 I HA 0.238 4.408 4.170 -0.000 0.000 0.287 217 I C -0.775 175.189 176.117 -0.256 0.000 1.049 217 I CA -0.368 60.853 61.300 -0.130 0.000 1.381 217 I CB 0.374 38.347 38.000 -0.045 0.000 1.409 217 I HN 0.521 nan 8.210 nan 0.000 0.523 218 H N 6.531 125.606 119.070 0.008 0.000 2.708 218 H HA 0.568 5.125 4.556 0.000 0.000 0.320 218 H C -0.877 174.450 175.328 -0.001 0.000 0.991 218 H CA -0.417 55.629 56.048 -0.003 0.000 1.243 218 H CB 1.080 30.817 29.762 -0.041 0.000 1.446 218 H HN 0.378 nan 8.280 nan 0.000 0.502 219 L N 3.869 125.163 121.223 0.118 0.000 2.346 219 L HA 0.485 4.825 4.340 -0.000 0.000 0.274 219 L C -0.652 176.270 176.870 0.087 0.000 1.007 219 L CA -0.969 53.926 54.840 0.092 0.000 0.818 219 L CB 1.876 43.995 42.059 0.099 0.000 1.284 219 L HN 0.495 nan 8.230 nan 0.000 0.424 220 I N 2.512 123.100 120.570 0.030 0.000 2.389 220 I HA 0.346 4.516 4.170 -0.000 0.000 0.288 220 I C 0.686 176.914 176.117 0.184 0.000 0.999 220 I CA -0.165 61.138 61.300 0.005 0.000 1.129 220 I CB 1.645 39.534 38.000 -0.185 0.000 1.288 220 I HN 0.707 nan 8.210 nan 0.000 0.444 221 R N 3.009 123.686 120.500 0.296 0.000 2.175 221 R HA 0.176 4.516 4.340 -0.000 0.000 0.202 221 R C 0.223 176.841 176.300 0.531 0.000 1.018 221 R CA 0.354 56.677 56.100 0.372 0.000 1.029 221 R CB 0.368 30.801 30.300 0.222 0.000 0.959 221 R HN 0.763 nan 8.270 nan 0.000 0.480 222 S N -1.525 114.518 115.700 0.572 0.000 2.615 222 S HA 0.523 4.993 4.470 -0.000 0.000 0.269 222 S C -2.129 172.953 174.600 0.802 0.000 1.161 222 S CA -1.013 57.524 58.200 0.561 0.000 0.817 222 S CB 2.041 65.433 63.200 0.319 0.000 1.131 222 S HN 0.257 nan 8.310 nan 0.000 0.467 223 W N 1.774 123.396 121.300 0.537 0.000 4.020 223 W HA 0.618 5.278 4.660 0.000 0.000 0.293 223 W C -1.585 175.204 176.519 0.451 0.000 1.236 223 W CA -0.275 57.448 57.345 0.630 0.000 1.265 223 W CB 1.242 31.258 29.460 0.927 0.000 1.248 223 W HN 1.266 nan 8.180 nan 0.000 0.501 224 S N 4.655 120.543 115.700 0.314 0.000 2.542 224 S HA 0.902 5.372 4.470 -0.000 0.000 0.293 224 S C -1.495 172.903 174.600 -0.336 0.000 1.089 224 S CA -0.605 57.500 58.200 -0.158 0.000 0.961 224 S CB 2.716 65.877 63.200 -0.065 0.000 1.062 224 S HN 0.708 nan 8.310 nan 0.000 0.483 225 F N 0.603 119.928 119.950 -1.042 0.000 2.641 225 F HA 0.711 5.238 4.527 -0.000 0.000 0.308 225 F C -1.401 173.917 175.800 -0.802 0.000 1.105 225 F CA 0.001 57.405 58.000 -0.994 0.000 0.964 225 F CB 2.064 40.073 39.000 -1.652 0.000 1.294 225 F HN 0.767 nan 8.300 nan 0.000 0.442 226 T N 3.031 116.980 114.554 -1.009 0.000 3.105 226 T HA 0.596 4.946 4.350 -0.000 0.000 0.321 226 T C -1.500 172.751 174.700 -0.748 0.000 1.135 226 T CA -0.812 60.913 62.100 -0.625 0.000 1.053 226 T CB 1.532 70.196 68.868 -0.341 0.000 1.133 226 T HN 0.746 nan 8.240 nan 0.000 0.463 227 S N 1.421 116.891 115.700 -0.384 0.000 2.541 227 S HA 0.845 5.315 4.470 -0.000 0.000 0.280 227 S C -1.022 173.581 174.600 0.004 0.000 1.112 227 S CA -0.739 57.376 58.200 -0.143 0.000 0.925 227 S CB 2.100 65.320 63.200 0.033 0.000 1.067 227 S HN 0.531 nan 8.310 nan 0.000 0.479 228 T N 3.078 117.664 114.554 0.053 0.000 2.881 228 T HA 0.549 4.899 4.350 -0.000 0.000 0.291 228 T C -1.333 173.427 174.700 0.100 0.000 0.990 228 T CA -0.435 61.701 62.100 0.059 0.000 0.976 228 T CB 1.146 70.028 68.868 0.024 0.000 0.970 228 T HN 0.724 nan 8.240 nan 0.000 0.438 229 L N 4.671 125.956 121.223 0.103 0.000 2.313 229 L HA 0.644 4.984 4.340 -0.000 0.000 0.283 229 L C -0.733 176.190 176.870 0.088 0.000 1.013 229 L CA -0.630 54.282 54.840 0.119 0.000 0.816 229 L CB 0.768 42.909 42.059 0.137 0.000 1.236 229 L HN 0.652 nan 8.230 nan 0.000 0.419 230 I N 4.538 125.159 120.570 0.084 0.000 2.421 230 I HA 0.108 4.278 4.170 -0.000 0.000 0.291 230 I C 0.353 176.510 176.117 0.067 0.000 1.089 230 I CA 0.013 61.351 61.300 0.064 0.000 1.354 230 I CB 0.655 38.689 38.000 0.056 0.000 1.413 230 I HN 0.709 nan 8.210 nan 0.000 0.513 231 T N 1.328 115.915 114.554 0.055 0.000 3.629 231 T HA 0.375 4.725 4.350 -0.000 0.000 0.317 231 T C 0.024 174.750 174.700 0.043 0.000 1.690 231 T CA -0.546 61.586 62.100 0.052 0.000 1.276 231 T CB 0.154 69.049 68.868 0.045 0.000 1.205 231 T HN 0.717 nan 8.240 nan 0.000 0.824 232 T N 0.000 114.581 114.554 0.045 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.122 62.100 0.037 0.000 1.349 232 T CB 0.000 68.885 68.868 0.029 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658