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 2pel_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 0.000 177.604 177.584 0.033 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 E N 0.869 121.095 120.200 0.044 0.000 2.109 2 E HA 0.567 4.917 4.350 -0.000 0.000 0.278 2 E C -0.880 175.752 176.600 0.053 0.000 0.954 2 E CA -0.107 56.321 56.400 0.048 0.000 0.779 2 E CB 1.066 30.800 29.700 0.057 0.000 1.093 2 E HN 0.567 nan 8.360 nan 0.000 0.401 3 T N 2.673 117.252 114.554 0.042 0.000 2.829 3 T HA 0.392 4.742 4.350 -0.000 0.000 0.280 3 T C -0.741 173.988 174.700 0.049 0.000 0.999 3 T CA -0.549 61.571 62.100 0.033 0.000 0.983 3 T CB 1.488 70.356 68.868 0.001 0.000 0.968 3 T HN 0.145 nan 8.240 nan 0.000 0.446 4 V N 3.177 123.131 119.914 0.067 0.000 2.448 4 V HA 0.815 4.935 4.120 -0.000 0.000 0.295 4 V C -0.194 175.928 176.094 0.048 0.000 1.025 4 V CA -0.622 61.747 62.300 0.116 0.000 0.859 4 V CB 1.565 33.518 31.823 0.216 0.000 0.988 4 V HN 1.010 nan 8.190 nan 0.000 0.431 5 S N 5.532 121.241 115.700 0.015 0.000 2.541 5 S HA 0.933 5.403 4.470 -0.000 0.000 0.271 5 S C -1.185 173.348 174.600 -0.112 0.000 1.133 5 S CA -0.602 57.507 58.200 -0.153 0.000 0.876 5 S CB 2.060 65.158 63.200 -0.171 0.000 1.105 5 S HN 1.035 nan 8.310 nan 0.000 0.470 6 F N 0.146 119.928 119.950 -0.282 0.000 2.741 6 F HA 0.861 5.388 4.527 -0.000 0.000 0.313 6 F C -1.180 174.331 175.800 -0.482 0.000 1.153 6 F CA -0.911 56.810 58.000 -0.465 0.000 0.931 6 F CB 1.195 39.764 39.000 -0.719 0.000 1.335 6 F HN 0.721 nan 8.300 nan 0.000 0.460 7 N N 0.464 118.972 118.700 -0.321 0.000 2.493 7 N HA 0.556 5.296 4.740 -0.000 0.000 0.279 7 N C -2.423 172.852 175.510 -0.392 0.000 1.082 7 N CA -0.471 52.428 53.050 -0.252 0.000 0.963 7 N CB 1.393 39.786 38.487 -0.156 0.000 1.627 7 N HN 0.614 nan 8.380 nan 0.000 0.499 8 F N 2.044 122.024 119.950 0.051 0.000 2.493 8 F HA 0.494 5.021 4.527 -0.000 0.000 0.329 8 F C 1.252 176.934 175.800 -0.196 0.000 1.126 8 F CA -0.834 57.064 58.000 -0.170 0.000 0.937 8 F CB 1.854 40.581 39.000 -0.455 0.000 1.146 8 F HN 0.448 nan 8.300 nan 0.000 0.442 9 N N 0.748 119.432 118.700 -0.026 0.000 2.322 9 N HA 0.046 4.785 4.740 -0.000 0.000 0.181 9 N C -0.382 175.093 175.510 -0.058 0.000 1.088 9 N CA 0.403 53.446 53.050 -0.012 0.000 0.885 9 N CB 0.652 39.145 38.487 0.010 0.000 1.013 9 N HN 0.598 nan 8.380 nan 0.000 0.472 10 S N -0.703 114.875 115.700 -0.203 0.000 2.580 10 S HA 0.519 4.989 4.470 -0.000 0.000 0.281 10 S C -1.397 173.027 174.600 -0.293 0.000 1.129 10 S CA -0.914 57.204 58.200 -0.136 0.000 0.862 10 S CB 0.391 63.613 63.200 0.036 0.000 1.090 10 S HN -0.049 nan 8.310 nan 0.000 0.451 11 F N 1.729 121.751 119.950 0.120 0.000 2.483 11 F HA 0.845 5.372 4.527 -0.000 0.000 0.329 11 F C 0.899 176.756 175.800 0.095 0.000 1.064 11 F CA -0.314 57.733 58.000 0.079 0.000 0.986 11 F CB 2.273 41.302 39.000 0.048 0.000 1.218 11 F HN 0.899 nan 8.300 nan 0.000 0.484 12 S N -0.762 115.113 115.700 0.293 0.000 2.569 12 S HA 0.394 4.864 4.470 -0.000 0.000 0.280 12 S C 0.075 174.769 174.600 0.156 0.000 1.111 12 S CA -0.916 57.385 58.200 0.167 0.000 0.887 12 S CB 1.897 65.163 63.200 0.110 0.000 1.095 12 S HN 0.689 nan 8.310 nan 0.000 0.476 13 E N 1.747 121.923 120.200 -0.039 0.000 2.072 13 E HA -0.029 4.321 4.350 -0.000 0.000 0.191 13 E C 1.354 177.916 176.600 -0.063 0.000 0.985 13 E CA 1.040 57.284 56.400 -0.260 0.000 0.801 13 E CB -0.408 29.129 29.700 -0.272 0.000 0.750 13 E HN 0.854 nan 8.360 nan 0.000 0.452 14 G N 1.664 110.469 108.800 0.008 0.000 3.414 14 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.258 14 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.258 14 G C -0.242 174.712 174.900 0.090 0.000 1.348 14 G CA -0.356 44.769 45.100 0.040 0.000 1.319 14 G HN 0.061 nan 8.290 nan 0.000 0.555 15 N N 0.605 119.405 118.700 0.167 0.000 2.511 15 N HA 0.276 5.016 4.740 -0.000 0.000 0.249 15 N C -1.680 173.901 175.510 0.119 0.000 0.971 15 N CA -1.843 51.299 53.050 0.152 0.000 0.938 15 N CB 2.347 40.943 38.487 0.182 0.000 1.131 15 N HN -0.085 nan 8.380 nan 0.000 0.505 16 P HA 0.028 nan 4.420 nan 0.000 0.242 16 P C 0.488 177.737 177.300 -0.086 0.000 1.197 16 P CA 0.342 63.439 63.100 -0.004 0.000 0.765 16 P CB 0.290 31.986 31.700 -0.006 0.000 0.936 17 A N -0.507 122.261 122.820 -0.087 0.000 2.178 17 A HA 0.207 4.527 4.320 -0.000 0.000 0.211 17 A C 1.057 178.428 177.584 -0.355 0.000 1.157 17 A CA 0.377 52.289 52.037 -0.209 0.000 0.780 17 A CB -0.389 18.598 19.000 -0.022 0.000 0.828 17 A HN 0.186 nan 8.150 nan 0.000 0.476 18 I N 0.252 120.657 120.570 -0.274 0.000 2.608 18 I HA 0.268 4.438 4.170 -0.000 0.000 0.295 18 I C -1.031 174.782 176.117 -0.506 0.000 1.049 18 I CA -0.758 60.280 61.300 -0.438 0.000 1.063 18 I CB 2.001 39.664 38.000 -0.561 0.000 1.248 18 I HN -0.025 nan 8.210 nan 0.000 0.424 19 N N 5.140 123.540 118.700 -0.500 0.000 2.425 19 N HA 0.400 5.140 4.740 -0.000 0.000 0.268 19 N C -1.318 173.910 175.510 -0.470 0.000 0.991 19 N CA -0.236 52.604 53.050 -0.351 0.000 0.931 19 N CB 1.088 39.448 38.487 -0.212 0.000 1.130 19 N HN 0.266 nan 8.380 nan 0.000 0.493 20 F N 1.461 121.377 119.950 -0.057 0.000 2.405 20 F HA 0.339 4.865 4.527 -0.000 0.000 0.355 20 F C 0.788 176.562 175.800 -0.044 0.000 1.121 20 F CA -0.575 57.394 58.000 -0.053 0.000 1.112 20 F CB 1.135 40.105 39.000 -0.051 0.000 1.126 20 F HN 0.090 nan 8.300 nan 0.000 0.481 21 Q N 2.196 122.050 119.800 0.090 0.000 2.337 21 Q HA 0.637 4.977 4.340 -0.000 0.000 0.270 21 Q C 0.351 176.371 176.000 0.033 0.000 1.043 21 Q CA -0.677 55.151 55.803 0.042 0.000 0.794 21 Q CB 2.556 31.298 28.738 0.006 0.000 1.281 21 Q HN 0.929 nan 8.270 nan 0.000 0.446 22 G N 2.465 111.274 108.800 0.015 0.000 2.512 22 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.240 22 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.240 22 G C -0.123 174.777 174.900 0.000 0.000 1.246 22 G CA -0.000 45.098 45.100 -0.004 0.000 0.919 22 G HN 0.703 nan 8.290 nan 0.000 0.577 23 D N 0.703 121.095 120.400 -0.013 0.000 2.378 23 D HA 0.150 4.790 4.640 -0.000 0.000 0.227 23 D C 1.632 177.928 176.300 -0.008 0.000 1.012 23 D CA 0.851 54.842 54.000 -0.016 0.000 0.905 23 D CB -0.285 40.499 40.800 -0.027 0.000 0.895 23 D HN 0.546 nan 8.370 nan 0.000 0.532 24 V N 0.614 120.538 119.914 0.017 0.000 2.928 24 V HA 0.105 4.225 4.120 -0.000 0.000 0.307 24 V C 0.883 176.970 176.094 -0.012 0.000 1.105 24 V CA 0.310 62.634 62.300 0.040 0.000 1.223 24 V CB 0.734 32.651 31.823 0.156 0.000 0.930 24 V HN 0.103 nan 8.190 nan 0.000 0.499 25 T N 2.971 117.508 114.554 -0.027 0.000 2.894 25 T HA 0.601 4.951 4.350 -0.000 0.000 0.309 25 T C -1.268 173.394 174.700 -0.063 0.000 1.208 25 T CA -0.504 61.547 62.100 -0.082 0.000 1.016 25 T CB 1.819 70.653 68.868 -0.057 0.000 1.192 25 T HN 0.463 nan 8.240 nan 0.000 0.491 26 V N 5.291 125.147 119.914 -0.097 0.000 2.357 26 V HA 0.477 4.597 4.120 -0.000 0.000 0.284 26 V C 0.392 176.480 176.094 -0.010 0.000 1.018 26 V CA -0.854 61.428 62.300 -0.030 0.000 0.841 26 V CB 1.031 32.832 31.823 -0.037 0.000 0.991 26 V HN 0.797 nan 8.190 nan 0.000 0.437 27 L N 3.244 124.481 121.223 0.024 0.000 2.466 27 L HA 0.254 4.594 4.340 -0.000 0.000 0.257 27 L C 1.801 178.691 176.870 0.034 0.000 1.189 27 L CA -0.139 54.716 54.840 0.025 0.000 0.813 27 L CB 0.725 42.805 42.059 0.034 0.000 1.118 27 L HN 0.808 nan 8.230 nan 0.000 0.471 28 S N -0.329 115.386 115.700 0.025 0.000 2.507 28 S HA -0.132 4.337 4.470 -0.000 0.000 0.235 28 S C 1.133 175.756 174.600 0.038 0.000 0.988 28 S CA 0.861 59.077 58.200 0.026 0.000 0.944 28 S CB -0.570 62.640 63.200 0.018 0.000 0.762 28 S HN 0.854 nan 8.310 nan 0.000 0.526 29 N N 1.128 119.857 118.700 0.048 0.000 2.336 29 N HA 0.215 4.954 4.740 -0.000 0.000 0.189 29 N C 1.158 176.715 175.510 0.079 0.000 1.113 29 N CA 0.627 53.710 53.050 0.056 0.000 0.858 29 N CB -0.331 38.188 38.487 0.052 0.000 0.970 29 N HN 0.552 nan 8.380 nan 0.000 0.471 30 G N -0.249 108.610 108.800 0.097 0.000 2.175 30 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 30 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 30 G C -0.533 174.513 174.900 0.244 0.000 0.982 30 G CA -0.118 45.070 45.100 0.146 0.000 0.641 30 G HN 0.547 nan 8.290 nan 0.000 0.527 31 N N -0.257 118.558 118.700 0.192 0.000 2.524 31 N HA 0.587 5.327 4.740 -0.000 0.000 0.283 31 N C -0.116 175.473 175.510 0.133 0.000 1.142 31 N CA -0.534 52.636 53.050 0.201 0.000 0.984 31 N CB 1.167 39.730 38.487 0.126 0.000 1.155 31 N HN 0.186 nan 8.380 nan 0.000 0.467 32 I N 1.502 122.104 120.570 0.053 0.000 2.315 32 I HA 0.074 4.243 4.170 -0.000 0.000 0.291 32 I C 0.106 176.207 176.117 -0.026 0.000 1.006 32 I CA -0.236 61.039 61.300 -0.042 0.000 1.265 32 I CB 1.149 38.997 38.000 -0.254 0.000 1.387 32 I HN 0.417 nan 8.210 nan 0.000 0.475 33 Q N 6.564 126.364 119.800 0.000 0.000 2.372 33 Q HA 0.340 4.680 4.340 -0.000 0.000 0.259 33 Q C 0.105 176.111 176.000 0.011 0.000 0.993 33 Q CA -0.497 55.315 55.803 0.015 0.000 0.854 33 Q CB 1.228 29.976 28.738 0.017 0.000 1.231 33 Q HN 0.762 nan 8.270 nan 0.000 0.462 34 L N 2.322 123.553 121.223 0.014 0.000 2.217 34 L HA 0.036 4.376 4.340 -0.000 0.000 0.211 34 L C 1.023 177.890 176.870 -0.004 0.000 1.107 34 L CA 0.829 55.664 54.840 -0.009 0.000 0.783 34 L CB -0.236 41.790 42.059 -0.056 0.000 0.919 34 L HN 0.657 nan 8.230 nan 0.000 0.442 35 T N -4.131 110.447 114.554 0.039 0.000 2.916 35 T HA 0.285 4.635 4.350 -0.000 0.000 0.292 35 T C -0.412 174.293 174.700 0.008 0.000 1.055 35 T CA -0.827 61.287 62.100 0.023 0.000 1.009 35 T CB 2.235 71.139 68.868 0.059 0.000 1.118 35 T HN -0.114 nan 8.240 nan 0.000 0.497 36 N N 1.539 120.228 118.700 -0.020 0.000 2.414 36 N HA 0.150 4.890 4.740 -0.000 0.000 0.256 36 N C 0.483 175.954 175.510 -0.065 0.000 1.029 36 N CA -0.603 52.425 53.050 -0.036 0.000 0.948 36 N CB 0.952 39.415 38.487 -0.039 0.000 1.102 36 N HN 0.456 nan 8.380 nan 0.000 0.496 37 L N 3.523 124.703 121.223 -0.070 0.000 2.362 37 L HA 0.004 4.344 4.340 -0.000 0.000 0.219 37 L C 1.654 178.415 176.870 -0.181 0.000 1.134 37 L CA 0.918 55.677 54.840 -0.135 0.000 0.807 37 L CB -0.686 41.321 42.059 -0.086 0.000 0.927 37 L HN 0.579 nan 8.230 nan 0.000 0.447 38 N N -0.844 117.795 118.700 -0.101 0.000 2.409 38 N HA -0.000 4.739 4.740 -0.000 0.000 0.174 38 N C 0.585 176.052 175.510 -0.072 0.000 1.037 38 N CA 0.274 53.281 53.050 -0.072 0.000 0.898 38 N CB 0.469 38.938 38.487 -0.030 0.000 1.010 38 N HN 0.334 nan 8.380 nan 0.000 0.445 39 K N 0.813 121.168 120.400 -0.075 0.000 2.185 39 K HA 0.205 4.525 4.320 -0.000 0.000 0.271 39 K C 1.039 177.593 176.600 -0.078 0.000 1.013 39 K CA -0.321 55.930 56.287 -0.060 0.000 0.943 39 K CB 2.150 34.620 32.500 -0.050 0.000 0.998 39 K HN -0.268 nan 8.250 nan 0.000 0.468 40 V N 2.090 121.972 119.914 -0.053 0.000 2.255 40 V HA -0.191 3.929 4.120 -0.000 0.000 0.243 40 V C 0.650 176.714 176.094 -0.051 0.000 1.038 40 V CA 1.539 63.810 62.300 -0.048 0.000 1.008 40 V CB -0.302 31.507 31.823 -0.023 0.000 0.645 40 V HN 0.759 nan 8.190 nan 0.000 0.449 41 N N 0.215 118.889 118.700 -0.043 0.000 3.040 41 N HA 0.196 4.936 4.740 -0.000 0.000 0.305 41 N C -0.316 175.163 175.510 -0.053 0.000 1.611 41 N CA -0.151 52.872 53.050 -0.045 0.000 1.049 41 N CB 0.677 39.143 38.487 -0.035 0.000 1.342 41 N HN 0.175 nan 8.380 nan 0.000 0.497 42 S N 0.878 116.543 115.700 -0.059 0.000 2.563 42 S HA 0.065 4.535 4.470 -0.000 0.000 0.294 42 S C -0.093 174.466 174.600 -0.069 0.000 1.279 42 S CA 0.055 58.220 58.200 -0.058 0.000 1.069 42 S CB 0.234 63.401 63.200 -0.056 0.000 0.828 42 S HN 0.108 nan 8.310 nan 0.000 0.497 43 V N 3.927 123.799 119.914 -0.070 0.000 2.668 43 V HA 0.783 4.902 4.120 -0.000 0.000 0.304 43 V C 0.387 176.437 176.094 -0.073 0.000 1.071 43 V CA -0.388 61.858 62.300 -0.091 0.000 0.894 43 V CB 1.914 33.679 31.823 -0.097 0.000 1.008 43 V HN 0.994 nan 8.190 nan 0.000 0.425 44 G N 4.230 112.980 108.800 -0.084 0.000 2.731 44 G HA2 0.807 4.767 3.960 -0.000 0.000 0.298 44 G HA3 0.807 4.767 3.960 -0.000 0.000 0.298 44 G C -1.354 173.518 174.900 -0.046 0.000 1.424 44 G CA -0.798 44.274 45.100 -0.046 0.000 1.029 44 G HN 0.598 nan 8.290 nan 0.000 0.518 45 R N 0.279 120.774 120.500 -0.007 0.000 2.668 45 R HA 0.743 5.082 4.340 -0.000 0.000 0.272 45 R C -1.929 174.372 176.300 0.003 0.000 1.019 45 R CA -0.934 55.183 56.100 0.028 0.000 0.894 45 R CB 2.788 33.123 30.300 0.057 0.000 1.228 45 R HN 0.442 nan 8.270 nan 0.000 0.460 46 V N 3.819 123.716 119.914 -0.028 0.000 2.638 46 V HA 0.599 4.719 4.120 -0.000 0.000 0.306 46 V C -1.343 174.653 176.094 -0.163 0.000 1.052 46 V CA -0.684 61.519 62.300 -0.162 0.000 0.885 46 V CB 2.029 33.737 31.823 -0.193 0.000 0.999 46 V HN 0.564 nan 8.190 nan 0.000 0.424 47 L N 5.355 126.451 121.223 -0.212 0.000 2.401 47 L HA 0.511 4.851 4.340 -0.000 0.000 0.266 47 L C -1.221 175.599 176.870 -0.083 0.000 0.991 47 L CA -0.912 53.834 54.840 -0.157 0.000 0.818 47 L CB 2.267 44.206 42.059 -0.200 0.000 1.321 47 L HN 0.697 nan 8.230 nan 0.000 0.413 48 Y N 1.583 121.847 120.300 -0.060 0.000 2.465 48 Y HA 0.164 4.714 4.550 -0.000 0.000 0.331 48 Y C 1.088 176.876 175.900 -0.187 0.000 1.102 48 Y CA 0.329 58.316 58.100 -0.189 0.000 1.358 48 Y CB 1.573 39.829 38.460 -0.341 0.000 1.213 48 Y HN 0.740 nan 8.280 nan 0.000 0.525 49 A N 6.751 129.184 122.820 -0.645 0.000 1.917 49 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 49 A C 1.347 178.713 177.584 -0.364 0.000 1.182 49 A CA 1.287 53.057 52.037 -0.446 0.000 0.633 49 A CB -0.489 18.270 19.000 -0.400 0.000 0.819 49 A HN 0.799 nan 8.150 nan 0.000 0.448 50 M N 1.095 120.380 119.600 -0.526 0.000 2.200 50 M HA 0.245 4.725 4.480 -0.000 0.000 0.355 50 M C -2.514 173.793 176.300 0.012 0.000 1.283 50 M CA -2.157 53.032 55.300 -0.184 0.000 1.124 50 M CB 0.983 33.514 32.600 -0.115 0.000 1.625 50 M HN -0.003 nan 8.290 nan 0.000 0.463 51 P HA 0.207 nan 4.420 nan 0.000 0.280 51 P C -1.213 176.127 177.300 0.067 0.000 1.244 51 P CA -0.363 62.740 63.100 0.005 0.000 0.784 51 P CB 0.697 32.368 31.700 -0.048 0.000 0.913 52 V N 4.378 124.353 119.914 0.101 0.000 2.435 52 V HA 0.348 4.468 4.120 -0.000 0.000 0.290 52 V C 0.926 177.069 176.094 0.081 0.000 1.030 52 V CA -0.729 61.670 62.300 0.165 0.000 0.881 52 V CB 1.330 33.361 31.823 0.347 0.000 0.983 52 V HN 0.483 nan 8.190 nan 0.000 0.445 53 R N 4.359 124.900 120.500 0.068 0.000 2.308 53 R HA 0.270 4.610 4.340 -0.000 0.000 0.325 53 R C 0.947 177.283 176.300 0.060 0.000 1.161 53 R CA -0.216 55.879 56.100 -0.008 0.000 1.022 53 R CB 0.198 30.488 30.300 -0.017 0.000 1.091 53 R HN 0.876 nan 8.270 nan 0.000 0.497 54 I N 2.297 122.892 120.570 0.043 0.000 3.251 54 I HA 0.239 4.409 4.170 -0.000 0.000 0.277 54 I C 0.107 176.406 176.117 0.303 0.000 1.268 54 I CA -0.254 61.166 61.300 0.200 0.000 1.449 54 I CB -0.081 38.068 38.000 0.248 0.000 1.083 54 I HN 0.384 nan 8.210 nan 0.000 0.464 55 W N -0.428 120.931 121.300 0.099 0.000 3.066 55 W HA 0.662 5.322 4.660 -0.000 0.000 0.330 55 W C -1.687 174.872 176.519 0.066 0.000 1.253 55 W CA -1.122 56.275 57.345 0.086 0.000 1.187 55 W CB 0.724 30.233 29.460 0.081 0.000 1.434 55 W HN -0.266 nan 8.180 nan 0.000 0.572 56 S N 0.445 116.467 115.700 0.536 0.000 2.501 56 S HA 0.401 4.871 4.470 -0.000 0.000 0.301 56 S C 0.889 175.804 174.600 0.525 0.000 1.096 56 S CA 0.124 58.529 58.200 0.341 0.000 1.063 56 S CB 1.832 65.158 63.200 0.209 0.000 1.042 56 S HN 0.465 nan 8.310 nan 0.000 0.494 57 S N 3.739 119.641 115.700 0.337 0.000 2.371 57 S HA 0.039 4.509 4.470 -0.000 0.000 0.221 57 S C 2.066 176.785 174.600 0.199 0.000 1.036 57 S CA 0.630 59.031 58.200 0.335 0.000 0.965 57 S CB -0.879 62.435 63.200 0.190 0.000 0.845 57 S HN 0.815 nan 8.310 nan 0.000 0.475 58 A N 2.111 125.016 122.820 0.140 0.000 1.877 58 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 58 A C 1.643 179.280 177.584 0.088 0.000 1.186 58 A CA 1.623 53.717 52.037 0.095 0.000 0.620 58 A CB -1.127 17.918 19.000 0.074 0.000 0.822 58 A HN 0.708 nan 8.150 nan 0.000 0.443 59 T N -4.119 110.498 114.554 0.105 0.000 2.829 59 T HA 0.543 4.893 4.350 -0.000 0.000 0.280 59 T C 0.517 175.280 174.700 0.106 0.000 0.999 59 T CA 0.027 62.180 62.100 0.087 0.000 0.983 59 T CB 1.666 70.583 68.868 0.081 0.000 0.968 59 T HN 0.501 nan 8.240 nan 0.000 0.446 60 G N 2.298 111.136 108.800 0.064 0.000 3.375 60 G HA2 0.113 4.073 3.960 -0.000 0.000 0.247 60 G HA3 0.113 4.073 3.960 -0.000 0.000 0.247 60 G C 0.160 175.095 174.900 0.057 0.000 1.343 60 G CA -0.642 44.478 45.100 0.033 0.000 1.368 60 G HN 0.835 nan 8.290 nan 0.000 0.549 61 N N -0.282 118.489 118.700 0.119 0.000 2.497 61 N HA 0.339 5.079 4.740 -0.000 0.000 0.271 61 N C -0.359 175.281 175.510 0.216 0.000 1.142 61 N CA -0.410 52.722 53.050 0.137 0.000 0.965 61 N CB 1.686 40.248 38.487 0.126 0.000 1.077 61 N HN -0.085 nan 8.380 nan 0.000 0.462 62 V N 1.230 121.266 119.914 0.203 0.000 2.732 62 V HA 0.629 4.749 4.120 -0.000 0.000 0.310 62 V C 0.296 176.555 176.094 0.275 0.000 1.053 62 V CA -0.941 61.533 62.300 0.289 0.000 0.957 62 V CB 1.591 33.585 31.823 0.285 0.000 1.018 62 V HN 0.709 nan 8.190 nan 0.000 0.452 63 A N 2.175 125.192 122.820 0.330 0.000 2.286 63 A HA 0.747 5.067 4.320 -0.000 0.000 0.286 63 A C 0.201 178.004 177.584 0.364 0.000 1.097 63 A CA -0.285 51.934 52.037 0.302 0.000 0.821 63 A CB 0.657 19.851 19.000 0.322 0.000 1.076 63 A HN 0.762 nan 8.150 nan 0.000 0.490 64 S N -0.209 115.637 115.700 0.242 0.000 2.593 64 S HA 0.805 5.275 4.470 -0.000 0.000 0.297 64 S C -0.818 173.895 174.600 0.189 0.000 1.112 64 S CA -0.260 58.032 58.200 0.154 0.000 1.043 64 S CB 0.833 64.043 63.200 0.017 0.000 1.054 64 S HN 0.859 nan 8.310 nan 0.000 0.516 65 F N 0.579 120.575 119.950 0.078 0.000 2.645 65 F HA 0.854 5.381 4.527 -0.000 0.000 0.310 65 F C -1.822 173.910 175.800 -0.114 0.000 1.102 65 F CA -1.473 56.444 58.000 -0.139 0.000 0.952 65 F CB 0.916 39.776 39.000 -0.234 0.000 1.326 65 F HN 0.390 nan 8.300 nan 0.000 0.456 66 L N 2.049 123.260 121.223 -0.019 0.000 2.406 66 L HA 0.814 5.154 4.340 -0.000 0.000 0.272 66 L C -0.993 175.839 176.870 -0.062 0.000 0.980 66 L CA 0.100 54.917 54.840 -0.038 0.000 0.831 66 L CB 1.869 43.865 42.059 -0.104 0.000 1.253 66 L HN 1.062 nan 8.230 nan 0.000 0.406 67 T N 2.597 117.220 114.554 0.115 0.000 2.916 67 T HA 0.814 5.164 4.350 -0.000 0.000 0.305 67 T C -1.482 173.341 174.700 0.205 0.000 1.119 67 T CA 0.007 62.222 62.100 0.193 0.000 1.008 67 T CB 1.298 70.436 68.868 0.450 0.000 1.129 67 T HN 0.922 nan 8.240 nan 0.000 0.480 68 S N 3.300 119.176 115.700 0.292 0.000 2.540 68 S HA 0.890 5.360 4.470 -0.000 0.000 0.275 68 S C -1.325 173.528 174.600 0.422 0.000 1.123 68 S CA -0.782 57.521 58.200 0.171 0.000 0.907 68 S CB 1.118 64.344 63.200 0.043 0.000 1.081 68 S HN 0.920 nan 8.310 nan 0.000 0.476 69 F N -0.145 119.927 119.950 0.203 0.000 2.668 69 F HA 0.869 5.396 4.527 -0.000 0.000 0.309 69 F C -0.766 175.089 175.800 0.092 0.000 1.117 69 F CA -0.808 57.329 58.000 0.227 0.000 0.951 69 F CB 1.170 40.312 39.000 0.236 0.000 1.323 69 F HN 0.685 nan 8.300 nan 0.000 0.451 70 S N 1.503 117.369 115.700 0.276 0.000 2.536 70 S HA 0.912 5.381 4.470 -0.000 0.000 0.298 70 S C -1.132 173.587 174.600 0.198 0.000 1.083 70 S CA -0.606 57.633 58.200 0.065 0.000 0.995 70 S CB 2.117 65.313 63.200 -0.006 0.000 1.058 70 S HN 1.146 nan 8.310 nan 0.000 0.488 71 F N -1.095 118.877 119.950 0.036 0.000 2.726 71 F HA 0.891 5.418 4.527 -0.000 0.000 0.324 71 F C -0.882 174.929 175.800 0.017 0.000 1.140 71 F CA -1.134 56.869 58.000 0.005 0.000 0.964 71 F CB 1.283 40.264 39.000 -0.032 0.000 1.399 71 F HN 0.780 nan 8.300 nan 0.000 0.491 72 E N 1.632 122.079 120.200 0.412 0.000 2.311 72 E HA 0.475 4.825 4.350 -0.000 0.000 0.281 72 E C -2.038 174.717 176.600 0.258 0.000 0.905 72 E CA -0.747 55.807 56.400 0.257 0.000 0.778 72 E CB 1.882 31.651 29.700 0.116 0.000 1.240 72 E HN 0.811 nan 8.360 nan 0.000 0.410 73 M N 3.615 123.358 119.600 0.238 0.000 2.364 73 M HA 0.464 4.944 4.480 -0.000 0.000 0.334 73 M C -0.681 175.644 176.300 0.042 0.000 1.107 73 M CA -0.669 54.696 55.300 0.108 0.000 0.988 73 M CB 2.085 34.776 32.600 0.151 0.000 1.673 73 M HN 0.347 nan 8.290 nan 0.000 0.441 74 K N 1.610 121.997 120.400 -0.022 0.000 2.498 74 K HA 0.314 4.634 4.320 -0.000 0.000 0.254 74 K C -1.702 174.881 176.600 -0.028 0.000 0.933 74 K CA -0.749 55.531 56.287 -0.012 0.000 0.806 74 K CB 1.860 34.361 32.500 0.001 0.000 1.301 74 K HN 0.549 nan 8.250 nan 0.000 0.432 75 D N 3.712 124.109 120.400 -0.005 0.000 2.345 75 D HA 0.220 4.860 4.640 -0.000 0.000 0.247 75 D C 0.170 176.486 176.300 0.025 0.000 1.108 75 D CA 0.052 54.059 54.000 0.011 0.000 0.894 75 D CB 0.777 41.590 40.800 0.021 0.000 1.203 75 D HN 0.506 nan 8.370 nan 0.000 0.430 76 I N -2.500 118.104 120.570 0.056 0.000 2.474 76 I HA 0.400 4.570 4.170 -0.000 0.000 0.294 76 I C 0.073 176.259 176.117 0.116 0.000 1.005 76 I CA -1.116 60.242 61.300 0.095 0.000 1.113 76 I CB 1.799 39.869 38.000 0.116 0.000 1.289 76 I HN -0.106 nan 8.210 nan 0.000 0.436 77 K N 4.320 124.765 120.400 0.074 0.000 2.448 77 K HA -0.006 4.314 4.320 -0.000 0.000 0.278 77 K C -0.333 176.227 176.600 -0.067 0.000 1.009 77 K CA 0.677 56.971 56.287 0.012 0.000 0.995 77 K CB 0.209 32.707 32.500 -0.002 0.000 0.917 77 K HN 0.898 nan 8.250 nan 0.000 0.481 78 D N 1.150 121.463 120.400 -0.146 0.000 3.090 78 D HA -0.219 4.421 4.640 -0.000 0.000 0.215 78 D C -1.167 174.814 176.300 -0.532 0.000 1.140 78 D CA 1.267 55.066 54.000 -0.335 0.000 0.937 78 D CB -1.381 39.154 40.800 -0.441 0.000 1.108 78 D HN 0.377 nan 8.370 nan 0.000 0.420 79 Y N 0.027 120.327 120.300 -0.000 0.000 2.470 79 Y HA 0.360 4.911 4.550 0.000 0.000 0.341 79 Y C 0.186 176.088 175.900 0.003 0.000 1.021 79 Y CA -1.245 56.853 58.100 -0.003 0.000 1.025 79 Y CB 1.280 39.735 38.460 -0.008 0.000 1.266 79 Y HN -0.359 nan 8.280 nan 0.000 0.448 80 D N 4.923 125.423 120.400 0.168 0.000 2.450 80 D HA 0.136 4.776 4.640 -0.000 0.000 0.247 80 D C -2.483 173.883 176.300 0.111 0.000 1.162 80 D CA -1.278 52.792 54.000 0.118 0.000 0.879 80 D CB 0.715 41.570 40.800 0.091 0.000 1.163 80 D HN 0.127 nan 8.370 nan 0.000 0.472 81 P HA 0.241 nan 4.420 nan 0.000 0.266 81 P C -1.183 176.193 177.300 0.125 0.000 1.419 81 P CA 0.009 63.157 63.100 0.080 0.000 1.112 81 P CB 0.422 32.160 31.700 0.063 0.000 1.438 82 A N 2.713 125.598 122.820 0.108 0.000 2.566 82 A HA 0.525 4.845 4.320 -0.000 0.000 0.292 82 A C -0.093 177.617 177.584 0.210 0.000 1.112 82 A CA -0.469 51.660 52.037 0.153 0.000 0.707 82 A CB 1.115 20.119 19.000 0.007 0.000 1.302 82 A HN 0.239 nan 8.150 nan 0.000 0.409 83 D N -0.659 119.892 120.400 0.251 0.000 2.417 83 D HA 0.441 5.081 4.640 -0.000 0.000 0.207 83 D C 0.662 177.092 176.300 0.218 0.000 1.075 83 D CA 1.499 55.616 54.000 0.195 0.000 0.851 83 D CB 0.836 41.690 40.800 0.089 0.000 0.976 83 D HN 1.263 nan 8.370 nan 0.000 0.505 84 G N -0.016 108.955 108.800 0.285 0.000 2.354 84 G HA2 0.020 3.980 3.960 -0.000 0.000 0.582 84 G HA3 0.020 3.980 3.960 -0.000 0.000 0.582 84 G C -1.419 173.481 174.900 -0.000 0.000 1.316 84 G CA -1.004 44.222 45.100 0.210 0.000 0.995 84 G HN 0.036 nan 8.290 nan 0.000 0.573 85 I N 0.230 120.827 120.570 0.044 0.000 2.693 85 I HA 0.762 4.932 4.170 -0.000 0.000 0.303 85 I C -0.088 176.103 176.117 0.123 0.000 1.025 85 I CA -1.065 60.223 61.300 -0.020 0.000 1.086 85 I CB 2.162 40.052 38.000 -0.184 0.000 1.268 85 I HN 0.643 nan 8.210 nan 0.000 0.440 86 I N 4.475 125.113 120.570 0.112 0.000 2.607 86 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 86 I C -1.637 174.635 176.117 0.259 0.000 1.129 86 I CA -0.641 60.742 61.300 0.138 0.000 1.042 86 I CB 2.125 40.089 38.000 -0.059 0.000 1.242 86 I HN 0.454 nan 8.210 nan 0.000 0.421 87 F N 9.805 129.832 119.950 0.128 0.000 2.411 87 F HA 0.615 5.142 4.527 -0.000 0.000 0.355 87 F C -1.177 174.642 175.800 0.032 0.000 1.117 87 F CA -0.743 57.178 58.000 -0.132 0.000 1.139 87 F CB 0.659 39.635 39.000 -0.040 0.000 1.120 87 F HN 0.304 nan 8.300 nan 0.000 0.493 88 F N 5.575 125.008 119.950 -0.863 0.000 2.629 88 F HA 0.842 5.369 4.527 -0.000 0.000 0.316 88 F C -1.826 173.521 175.800 -0.754 0.000 1.081 88 F CA -2.123 55.501 58.000 -0.626 0.000 0.954 88 F CB 1.078 39.847 39.000 -0.385 0.000 1.337 88 F HN 0.237 nan 8.300 nan 0.000 0.474 89 I N 1.874 122.169 120.570 -0.458 0.000 2.498 89 I HA 0.856 5.026 4.170 -0.000 0.000 0.290 89 I C -0.493 175.448 176.117 -0.293 0.000 1.032 89 I CA -0.959 59.935 61.300 -0.678 0.000 1.073 89 I CB 1.524 39.096 38.000 -0.714 0.000 1.251 89 I HN 1.057 nan 8.210 nan 0.000 0.426 90 A N 6.204 128.797 122.820 -0.377 0.000 2.581 90 A HA 0.859 5.179 4.320 -0.000 0.000 0.290 90 A C -3.020 174.400 177.584 -0.273 0.000 1.119 90 A CA -1.560 50.352 52.037 -0.209 0.000 0.670 90 A CB 1.317 20.349 19.000 0.052 0.000 1.280 90 A HN 0.405 nan 8.150 nan 0.000 0.425 91 P HA 0.036 nan 4.420 nan 0.000 0.266 91 P C 0.577 177.786 177.300 -0.152 0.000 1.193 91 P CA 0.576 63.553 63.100 -0.206 0.000 0.770 91 P CB 0.355 31.958 31.700 -0.162 0.000 0.836 92 E N 1.890 122.008 120.200 -0.137 0.000 2.267 92 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 92 E C 0.551 177.098 176.600 -0.089 0.000 0.998 92 E CA 1.395 57.724 56.400 -0.117 0.000 0.830 92 E CB -0.538 29.099 29.700 -0.104 0.000 0.751 92 E HN 0.467 nan 8.360 nan 0.000 0.491 93 D N 0.786 121.145 120.400 -0.068 0.000 2.342 93 D HA -0.020 4.620 4.640 -0.000 0.000 0.221 93 D C 0.249 176.528 176.300 -0.035 0.000 1.101 93 D CA -0.145 53.828 54.000 -0.046 0.000 0.837 93 D CB -0.040 40.741 40.800 -0.032 0.000 0.938 93 D HN -0.040 nan 8.370 nan 0.000 0.508 94 T N 0.599 115.130 114.554 -0.038 0.000 2.933 94 T HA 0.080 4.430 4.350 -0.000 0.000 0.306 94 T C -0.370 174.326 174.700 -0.006 0.000 1.045 94 T CA 0.333 62.428 62.100 -0.008 0.000 1.143 94 T CB 0.325 69.214 68.868 0.034 0.000 1.003 94 T HN 0.106 nan 8.240 nan 0.000 0.540 95 Q N 2.948 122.743 119.800 -0.009 0.000 2.462 95 Q HA 0.395 4.735 4.340 -0.000 0.000 0.285 95 Q C -0.275 175.697 176.000 -0.046 0.000 1.035 95 Q CA -0.786 55.005 55.803 -0.021 0.000 0.799 95 Q CB 1.814 30.539 28.738 -0.022 0.000 1.452 95 Q HN 0.716 nan 8.270 nan 0.000 0.404 96 I N 2.621 123.157 120.570 -0.057 0.000 2.752 96 I HA 0.006 4.176 4.170 -0.000 0.000 0.289 96 I C -1.782 174.291 176.117 -0.073 0.000 1.197 96 I CA -1.136 60.111 61.300 -0.089 0.000 1.432 96 I CB -0.212 37.742 38.000 -0.077 0.000 1.359 96 I HN 0.188 nan 8.210 nan 0.000 0.571 97 P HA -0.047 nan 4.420 nan 0.000 0.264 97 P C -0.496 176.777 177.300 -0.044 0.000 1.179 97 P CA -0.024 63.040 63.100 -0.060 0.000 0.763 97 P CB 0.480 32.136 31.700 -0.073 0.000 0.806 98 A N 3.330 126.132 122.820 -0.029 0.000 2.492 98 A HA 0.439 4.759 4.320 -0.000 0.000 0.254 98 A C 1.347 178.919 177.584 -0.021 0.000 1.091 98 A CA 0.417 52.441 52.037 -0.022 0.000 0.768 98 A CB -1.114 17.878 19.000 -0.015 0.000 1.028 98 A HN 0.901 nan 8.150 nan 0.000 0.498 99 G N 2.210 110.998 108.800 -0.021 0.000 2.338 99 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.296 99 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.296 99 G C 0.437 175.325 174.900 -0.020 0.000 1.040 99 G CA 0.630 45.720 45.100 -0.018 0.000 1.004 99 G HN 1.795 nan 8.290 nan 0.000 0.509 100 S N -0.823 114.858 115.700 -0.032 0.000 2.549 100 S HA 0.351 4.821 4.470 -0.000 0.000 0.286 100 S C 1.768 176.349 174.600 -0.033 0.000 1.314 100 S CA 0.092 58.267 58.200 -0.042 0.000 1.062 100 S CB 0.107 63.267 63.200 -0.066 0.000 0.865 100 S HN 1.181 nan 8.310 nan 0.000 0.498 101 I N 2.826 123.382 120.570 -0.022 0.000 3.810 101 I HA 0.424 4.594 4.170 -0.000 0.000 0.322 101 I C 1.232 177.336 176.117 -0.022 0.000 1.288 101 I CA -0.125 61.168 61.300 -0.012 0.000 1.143 101 I CB -1.152 36.857 38.000 0.014 0.000 1.012 101 I HN 0.851 nan 8.210 nan 0.000 0.423 102 G N 1.964 110.737 108.800 -0.045 0.000 2.614 102 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.303 102 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.303 102 G C 0.758 175.637 174.900 -0.034 0.000 1.270 102 G CA 0.547 45.611 45.100 -0.060 0.000 0.988 102 G HN 1.465 nan 8.290 nan 0.000 0.551 103 G N -1.275 107.507 108.800 -0.029 0.000 2.594 103 G HA2 0.156 4.116 3.960 -0.000 0.000 0.297 103 G HA3 0.156 4.116 3.960 -0.000 0.000 0.297 103 G C 1.856 176.786 174.900 0.049 0.000 1.273 103 G CA 2.124 47.224 45.100 0.001 0.000 0.974 103 G HN 2.465 nan 8.290 nan 0.000 0.552 104 G N -0.511 108.387 108.800 0.163 0.000 2.653 104 G HA2 0.191 4.151 3.960 -0.000 0.000 0.212 104 G HA3 0.191 4.151 3.960 -0.000 0.000 0.212 104 G C 1.730 176.685 174.900 0.091 0.000 1.138 104 G CA 2.198 47.465 45.100 0.277 0.000 0.782 104 G HN 1.896 nan 8.290 nan 0.000 0.535 105 T N -1.369 113.174 114.554 -0.019 0.000 3.081 105 T HA 0.148 4.498 4.350 -0.000 0.000 0.255 105 T C 1.617 176.166 174.700 -0.252 0.000 1.113 105 T CA 0.347 62.320 62.100 -0.212 0.000 1.082 105 T CB -0.314 68.473 68.868 -0.136 0.000 0.939 105 T HN 0.491 nan 8.240 nan 0.000 0.506 106 L N 0.359 121.465 121.223 -0.195 0.000 4.137 106 L HA -0.241 4.099 4.340 -0.000 0.000 0.421 106 L C 1.436 178.111 176.870 -0.325 0.000 1.162 106 L CA 0.474 55.172 54.840 -0.236 0.000 0.978 106 L CB -2.549 39.375 42.059 -0.224 0.000 1.957 106 L HN 0.655 nan 8.230 nan 0.000 0.978 107 G N -1.149 107.471 108.800 -0.299 0.000 2.148 107 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 107 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 107 G C 0.511 175.138 174.900 -0.455 0.000 0.981 107 G CA 0.656 45.569 45.100 -0.313 0.000 0.670 107 G HN 1.065 nan 8.290 nan 0.000 0.528 108 V N -2.744 116.819 119.914 -0.585 0.000 3.548 108 V HA 0.656 4.776 4.120 -0.000 0.000 0.279 108 V C 0.875 176.652 176.094 -0.529 0.000 1.446 108 V CA 1.218 63.024 62.300 -0.823 0.000 1.023 108 V CB 0.388 31.299 31.823 -1.520 0.000 0.820 108 V HN 1.476 nan 8.190 nan 0.000 0.438 109 S N 1.136 116.630 115.700 -0.342 0.000 2.671 109 S HA 0.663 5.133 4.470 -0.000 0.000 0.299 109 S C -0.596 173.942 174.600 -0.102 0.000 1.116 109 S CA -0.043 58.074 58.200 -0.139 0.000 0.912 109 S CB 2.259 65.398 63.200 -0.102 0.000 1.130 109 S HN 0.540 nan 8.310 nan 0.000 0.501 110 D N 0.379 120.755 120.400 -0.039 0.000 2.398 110 D HA 0.264 4.904 4.640 -0.000 0.000 0.264 110 D C 1.154 177.463 176.300 0.014 0.000 1.263 110 D CA -0.242 53.752 54.000 -0.010 0.000 1.037 110 D CB -0.759 40.046 40.800 0.009 0.000 1.101 110 D HN 0.441 nan 8.370 nan 0.000 0.551 111 T N -0.970 113.615 114.554 0.051 0.000 2.833 111 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 111 T C 1.351 176.171 174.700 0.199 0.000 1.054 111 T CA 1.264 63.433 62.100 0.114 0.000 1.135 111 T CB -0.220 68.692 68.868 0.075 0.000 0.869 111 T HN 0.404 nan 8.240 nan 0.000 0.466 112 K N 0.493 120.981 120.400 0.147 0.000 2.487 112 K HA 0.275 4.595 4.320 -0.000 0.000 0.192 112 K C 1.344 178.087 176.600 0.238 0.000 1.027 112 K CA 0.374 56.777 56.287 0.194 0.000 1.054 112 K CB 0.227 32.791 32.500 0.106 0.000 0.824 112 K HN 0.374 nan 8.250 nan 0.000 0.510 113 G N 0.919 109.762 108.800 0.071 0.000 2.132 113 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.228 113 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.228 113 G C -0.028 174.834 174.900 -0.063 0.000 1.000 113 G CA 0.028 44.985 45.100 -0.239 0.000 0.693 113 G HN 0.454 nan 8.290 nan 0.000 0.515 114 A N -0.858 121.968 122.820 0.010 0.000 2.320 114 A HA 1.095 5.415 4.320 -0.000 0.000 0.334 114 A C 0.705 178.354 177.584 0.107 0.000 1.147 114 A CA 0.341 52.402 52.037 0.039 0.000 0.820 114 A CB 1.879 20.888 19.000 0.015 0.000 1.218 114 A HN 2.058 nan 8.150 nan 0.000 0.482 115 G N -0.810 108.080 108.800 0.151 0.000 2.489 115 G HA2 0.467 4.427 3.960 -0.000 0.000 0.305 115 G HA3 0.467 4.427 3.960 -0.000 0.000 0.305 115 G C -1.643 173.376 174.900 0.198 0.000 1.311 115 G CA -0.598 44.659 45.100 0.263 0.000 0.813 115 G HN 0.978 nan 8.290 nan 0.000 0.480 116 H N -0.178 119.006 119.070 0.191 0.000 2.725 116 H HA 0.618 5.173 4.556 -0.000 0.000 0.283 116 H C -0.902 174.554 175.328 0.213 0.000 1.110 116 H CA -0.871 55.215 56.048 0.062 0.000 1.289 116 H CB 0.383 30.166 29.762 0.035 0.000 1.400 116 H HN 0.615 nan 8.280 nan 0.000 0.493 117 F N 1.695 121.700 119.950 0.093 0.000 2.878 117 F HA 0.459 4.986 4.527 -0.000 0.000 0.322 117 F C -2.551 173.251 175.800 0.004 0.000 1.154 117 F CA -1.078 56.913 58.000 -0.017 0.000 0.896 117 F CB 0.523 39.505 39.000 -0.031 0.000 1.313 117 F HN 0.017 nan 8.300 nan 0.000 0.451 118 V N 1.276 121.251 119.914 0.103 0.000 2.577 118 V HA 0.952 5.071 4.120 -0.000 0.000 0.303 118 V C -0.063 176.148 176.094 0.195 0.000 1.042 118 V CA 0.098 62.425 62.300 0.046 0.000 0.872 118 V CB 1.184 33.006 31.823 -0.001 0.000 0.998 118 V HN 1.397 nan 8.190 nan 0.000 0.423 119 G N 2.670 111.612 108.800 0.236 0.000 2.645 119 G HA2 0.651 4.611 3.960 -0.000 0.000 0.292 119 G HA3 0.651 4.611 3.960 -0.000 0.000 0.292 119 G C -1.981 173.035 174.900 0.194 0.000 1.415 119 G CA -0.529 44.701 45.100 0.216 0.000 0.785 119 G HN 0.523 nan 8.290 nan 0.000 0.483 120 V N 1.255 121.290 119.914 0.201 0.000 2.376 120 V HA 0.438 4.558 4.120 -0.000 0.000 0.287 120 V C -0.210 175.793 176.094 -0.152 0.000 1.015 120 V CA -0.715 61.626 62.300 0.069 0.000 0.834 120 V CB 0.903 32.855 31.823 0.216 0.000 1.001 120 V HN 0.919 nan 8.190 nan 0.000 0.428 121 E N 3.896 123.921 120.200 -0.293 0.000 2.222 121 E HA 0.687 5.037 4.350 -0.000 0.000 0.272 121 E C -1.501 174.650 176.600 -0.747 0.000 0.982 121 E CA -0.775 55.418 56.400 -0.345 0.000 0.842 121 E CB 1.780 31.408 29.700 -0.119 0.000 1.144 121 E HN 0.423 nan 8.360 nan 0.000 0.397 122 F N 1.010 120.917 119.950 -0.073 0.000 2.449 122 F HA 0.212 4.739 4.527 -0.000 0.000 0.329 122 F C -0.334 175.480 175.800 0.023 0.000 1.245 122 F CA -0.989 56.934 58.000 -0.129 0.000 1.193 122 F CB 0.820 39.701 39.000 -0.198 0.000 1.425 122 F HN 0.406 nan 8.300 nan 0.000 0.544 123 D N 1.537 121.933 120.400 -0.006 0.000 2.325 123 D HA 0.098 4.738 4.640 -0.000 0.000 0.251 123 D C 0.985 177.285 176.300 0.000 0.000 1.196 123 D CA 0.214 54.154 54.000 -0.101 0.000 0.866 123 D CB 1.231 41.791 40.800 -0.400 0.000 1.101 123 D HN 0.449 nan 8.370 nan 0.000 0.476 124 T N 1.389 116.049 114.554 0.176 0.000 3.215 124 T HA 0.201 4.551 4.350 -0.000 0.000 0.271 124 T C -0.212 174.636 174.700 0.248 0.000 1.012 124 T CA -0.566 61.663 62.100 0.215 0.000 0.899 124 T CB -0.496 68.517 68.868 0.241 0.000 1.089 124 T HN 0.323 nan 8.240 nan 0.000 0.552 125 Y N 0.730 121.107 120.300 0.128 0.000 2.442 125 Y HA 0.532 5.082 4.550 -0.000 0.000 0.330 125 Y C -0.966 175.042 175.900 0.180 0.000 1.100 125 Y CA -1.119 57.063 58.100 0.137 0.000 1.034 125 Y CB 1.988 40.519 38.460 0.119 0.000 1.285 125 Y HN 0.067 nan 8.280 nan 0.000 0.440 126 S N 4.835 120.124 115.700 -0.684 0.000 2.399 126 S HA 0.382 4.852 4.470 -0.000 0.000 0.301 126 S C -1.119 173.364 174.600 -0.194 0.000 1.093 126 S CA -0.496 57.542 58.200 -0.270 0.000 1.077 126 S CB -0.690 62.382 63.200 -0.213 0.000 0.980 126 S HN 0.693 nan 8.310 nan 0.000 0.494 127 N N 3.099 121.870 118.700 0.118 0.000 2.500 127 N HA 0.164 4.904 4.740 -0.000 0.000 0.236 127 N C 1.030 176.551 175.510 0.019 0.000 1.022 127 N CA -0.398 52.740 53.050 0.146 0.000 0.935 127 N CB 1.382 40.020 38.487 0.252 0.000 1.147 127 N HN 0.623 nan 8.380 nan 0.000 0.512 128 S N 1.349 117.033 115.700 -0.027 0.000 2.447 128 S HA -0.199 4.271 4.470 -0.000 0.000 0.233 128 S C 1.616 176.157 174.600 -0.098 0.000 1.006 128 S CA 0.549 58.722 58.200 -0.044 0.000 0.957 128 S CB -0.149 63.030 63.200 -0.035 0.000 0.773 128 S HN 0.677 nan 8.310 nan 0.000 0.507 129 E N 1.201 121.260 120.200 -0.235 0.000 2.204 129 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 129 E C 0.484 176.897 176.600 -0.313 0.000 0.990 129 E CA 1.102 57.288 56.400 -0.357 0.000 0.821 129 E CB -0.637 28.720 29.700 -0.572 0.000 0.750 129 E HN 0.748 nan 8.360 nan 0.000 0.477 130 Y N 1.322 121.654 120.300 0.054 0.000 2.607 130 Y HA 0.287 4.836 4.550 -0.000 0.000 0.266 130 Y C 0.020 175.943 175.900 0.038 0.000 1.178 130 Y CA -1.089 57.042 58.100 0.053 0.000 1.226 130 Y CB -0.488 38.017 38.460 0.075 0.000 1.144 130 Y HN -0.073 nan 8.280 nan 0.000 0.528 131 N N 1.080 119.838 118.700 0.096 0.000 2.714 131 N HA -0.207 4.533 4.740 -0.000 0.000 0.252 131 N C -1.013 174.514 175.510 0.029 0.000 1.014 131 N CA 0.975 54.052 53.050 0.045 0.000 0.735 131 N CB -0.836 37.675 38.487 0.039 0.000 0.924 131 N HN 0.397 nan 8.380 nan 0.000 0.540 132 D N 0.843 121.269 120.400 0.043 0.000 2.372 132 D HA 0.238 4.878 4.640 -0.000 0.000 0.243 132 D C -1.654 174.577 176.300 -0.116 0.000 1.121 132 D CA -0.723 53.262 54.000 -0.025 0.000 0.898 132 D CB 0.580 41.443 40.800 0.105 0.000 1.202 132 D HN 0.151 nan 8.370 nan 0.000 0.428 133 P HA 0.143 nan 4.420 nan 0.000 0.274 133 P C -2.010 175.231 177.300 -0.098 0.000 1.246 133 P CA -1.103 61.878 63.100 -0.198 0.000 0.795 133 P CB -0.040 31.488 31.700 -0.287 0.000 1.006 134 P HA -0.037 nan 4.420 nan 0.000 0.242 134 P C 0.157 177.473 177.300 0.026 0.000 1.197 134 P CA 0.964 64.056 63.100 -0.013 0.000 0.765 134 P CB 0.025 31.717 31.700 -0.013 0.000 0.936 135 T N -4.091 110.520 114.554 0.096 0.000 2.838 135 T HA 0.336 4.686 4.350 -0.000 0.000 0.292 135 T C -0.678 174.202 174.700 0.300 0.000 1.113 135 T CA -0.809 61.377 62.100 0.144 0.000 1.008 135 T CB 0.994 69.931 68.868 0.115 0.000 1.259 135 T HN -0.330 nan 8.240 nan 0.000 0.520 136 D N 2.268 122.801 120.400 0.222 0.000 2.548 136 D HA 0.246 4.886 4.640 -0.000 0.000 0.231 136 D C 0.288 176.860 176.300 0.453 0.000 1.142 136 D CA 1.064 55.229 54.000 0.275 0.000 0.866 136 D CB 0.052 40.940 40.800 0.146 0.000 1.190 136 D HN 0.785 nan 8.370 nan 0.000 0.469 137 H N -2.082 117.249 119.070 0.436 0.000 3.014 137 H HA 0.536 5.092 4.556 -0.000 0.000 0.337 137 H C -1.461 173.996 175.328 0.214 0.000 1.320 137 H CA -1.002 55.245 56.048 0.331 0.000 1.128 137 H CB 0.100 29.968 29.762 0.177 0.000 1.862 137 H HN 0.076 nan 8.280 nan 0.000 0.536 138 V N 0.579 120.576 119.914 0.139 0.000 2.547 138 V HA 0.705 4.824 4.120 -0.000 0.000 0.299 138 V C 0.563 176.653 176.094 -0.006 0.000 1.040 138 V CA 0.044 62.244 62.300 -0.167 0.000 0.913 138 V CB 1.467 33.118 31.823 -0.286 0.000 0.992 138 V HN 1.051 nan 8.190 nan 0.000 0.449 139 G N 3.314 112.068 108.800 -0.077 0.000 2.660 139 G HA2 0.729 4.689 3.960 -0.000 0.000 0.294 139 G HA3 0.729 4.689 3.960 -0.000 0.000 0.294 139 G C -1.404 173.496 174.900 0.001 0.000 1.369 139 G CA -0.635 44.486 45.100 0.035 0.000 0.912 139 G HN 0.539 nan 8.290 nan 0.000 0.479 140 I N 1.777 122.371 120.570 0.040 0.000 2.355 140 I HA 0.263 4.433 4.170 -0.000 0.000 0.288 140 I C -1.078 175.073 176.117 0.057 0.000 0.999 140 I CA -0.676 60.658 61.300 0.057 0.000 1.163 140 I CB 1.739 39.779 38.000 0.067 0.000 1.316 140 I HN 0.251 nan 8.210 nan 0.000 0.454 141 D N 6.513 126.958 120.400 0.075 0.000 2.256 141 D HA 0.338 4.978 4.640 -0.000 0.000 0.240 141 D C -0.405 175.859 176.300 -0.060 0.000 1.062 141 D CA -0.201 53.832 54.000 0.055 0.000 0.832 141 D CB 2.878 43.803 40.800 0.208 0.000 1.135 141 D HN 0.064 nan 8.370 nan 0.000 0.484 142 V N 3.862 123.685 119.914 -0.151 0.000 2.289 142 V HA 0.182 4.302 4.120 -0.000 0.000 0.272 142 V C 0.087 175.947 176.094 -0.390 0.000 1.026 142 V CA -0.834 61.328 62.300 -0.229 0.000 0.807 142 V CB 0.227 31.989 31.823 -0.101 0.000 1.044 142 V HN 0.533 nan 8.190 nan 0.000 0.443 143 N N 1.726 119.933 118.700 -0.823 0.000 2.747 143 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 143 N C -0.054 175.134 175.510 -0.537 0.000 1.107 143 N CA 1.535 54.080 53.050 -0.842 0.000 0.707 143 N CB -0.820 37.451 38.487 -0.359 0.000 1.054 143 N HN 0.878 nan 8.380 nan 0.000 0.555 144 S N -1.819 113.607 115.700 -0.457 0.000 2.608 144 S HA 0.371 4.841 4.470 -0.000 0.000 0.285 144 S C 0.369 175.013 174.600 0.074 0.000 1.108 144 S CA -0.207 57.956 58.200 -0.062 0.000 0.858 144 S CB 0.831 63.989 63.200 -0.070 0.000 1.077 144 S HN 0.369 nan 8.310 nan 0.000 0.450 145 V N 0.184 120.118 119.914 0.034 0.000 3.646 145 V HA 0.397 4.517 4.120 -0.000 0.000 0.277 145 V C 0.485 176.604 176.094 0.041 0.000 1.274 145 V CA 0.721 63.019 62.300 -0.003 0.000 1.164 145 V CB -0.432 31.254 31.823 -0.229 0.000 0.926 145 V HN 0.729 nan 8.190 nan 0.000 0.442 146 D N 1.716 122.147 120.400 0.052 0.000 2.524 146 D HA 0.220 4.860 4.640 -0.000 0.000 0.222 146 D C 0.204 176.535 176.300 0.051 0.000 1.142 146 D CA 0.131 54.184 54.000 0.089 0.000 0.973 146 D CB 0.497 41.356 40.800 0.098 0.000 1.025 146 D HN 0.341 nan 8.370 nan 0.000 0.519 147 S N 1.525 117.262 115.700 0.062 0.000 2.593 147 S HA -0.036 4.434 4.470 -0.000 0.000 0.300 147 S C 1.841 176.458 174.600 0.028 0.000 1.267 147 S CA -0.570 57.660 58.200 0.050 0.000 1.065 147 S CB 1.410 64.652 63.200 0.070 0.000 0.807 147 S HN 0.347 nan 8.310 nan 0.000 0.499 148 V N 3.264 123.191 119.914 0.021 0.000 2.427 148 V HA -0.018 4.102 4.120 -0.000 0.000 0.248 148 V C 1.039 177.145 176.094 0.020 0.000 1.051 148 V CA 1.584 63.893 62.300 0.014 0.000 1.048 148 V CB -0.386 31.444 31.823 0.011 0.000 0.666 148 V HN 0.752 nan 8.190 nan 0.000 0.456 149 K N -0.530 119.887 120.400 0.029 0.000 2.557 149 K HA 0.455 4.775 4.320 -0.000 0.000 0.261 149 K C -1.040 175.584 176.600 0.039 0.000 0.932 149 K CA -0.213 56.092 56.287 0.029 0.000 0.829 149 K CB 2.289 34.809 32.500 0.033 0.000 1.358 149 K HN 0.243 nan 8.250 nan 0.000 0.430 150 T N -1.374 113.202 114.554 0.036 0.000 2.883 150 T HA 0.666 5.016 4.350 -0.000 0.000 0.296 150 T C -1.413 173.327 174.700 0.068 0.000 1.117 150 T CA -0.790 61.346 62.100 0.060 0.000 1.006 150 T CB 1.777 70.658 68.868 0.022 0.000 1.191 150 T HN 0.283 nan 8.240 nan 0.000 0.508 151 V N 2.230 122.211 119.914 0.111 0.000 2.760 151 V HA 0.672 4.792 4.120 -0.000 0.000 0.309 151 V C -2.719 173.503 176.094 0.214 0.000 1.077 151 V CA -2.448 59.929 62.300 0.127 0.000 0.910 151 V CB 2.355 34.242 31.823 0.106 0.000 1.008 151 V HN 0.937 nan 8.190 nan 0.000 0.424 152 P HA 0.241 nan 4.420 nan 0.000 0.269 152 P C -1.354 176.169 177.300 0.372 0.000 1.209 152 P CA 0.345 63.599 63.100 0.257 0.000 0.776 152 P CB 0.554 32.354 31.700 0.167 0.000 0.876 153 W N 2.602 123.989 121.300 0.145 0.000 2.940 153 W HA 0.513 5.174 4.660 0.001 0.000 0.394 153 W C -1.957 174.637 176.519 0.125 0.000 1.155 153 W CA -0.384 57.046 57.345 0.141 0.000 1.165 153 W CB 1.261 30.833 29.460 0.186 0.000 1.492 153 W HN 0.239 nan 8.180 nan 0.000 0.593 154 N N 1.446 119.735 118.700 -0.686 0.000 2.500 154 N HA 0.354 5.094 4.740 -0.000 0.000 0.291 154 N C -1.947 172.810 175.510 -1.255 0.000 1.092 154 N CA -0.295 52.338 53.050 -0.695 0.000 0.890 154 N CB 2.148 40.432 38.487 -0.339 0.000 1.466 154 N HN 0.353 nan 8.380 nan 0.000 0.507 155 S N 2.581 117.732 115.700 -0.916 0.000 2.452 155 S HA 0.478 4.947 4.470 -0.000 0.000 0.284 155 S C -0.701 173.714 174.600 -0.309 0.000 1.171 155 S CA -0.473 57.299 58.200 -0.714 0.000 1.064 155 S CB 0.172 63.185 63.200 -0.312 0.000 0.967 155 S HN 0.310 nan 8.310 nan 0.000 0.484 156 V N 5.333 125.116 119.914 -0.218 0.000 2.347 156 V HA 0.347 4.467 4.120 -0.000 0.000 0.280 156 V C 0.606 176.674 176.094 -0.044 0.000 1.021 156 V CA -0.764 61.469 62.300 -0.112 0.000 0.847 156 V CB 1.255 33.016 31.823 -0.104 0.000 0.990 156 V HN 0.937 nan 8.190 nan 0.000 0.444 157 S N 4.458 120.140 115.700 -0.030 0.000 2.546 157 S HA 0.353 4.823 4.470 -0.000 0.000 0.290 157 S C 1.366 175.965 174.600 -0.002 0.000 1.262 157 S CA 0.881 59.077 58.200 -0.006 0.000 1.083 157 S CB -0.331 62.865 63.200 -0.006 0.000 0.859 157 S HN 1.938 nan 8.310 nan 0.000 0.495 158 G N 2.897 111.703 108.800 0.011 0.000 2.157 158 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.248 158 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.248 158 G C 0.148 175.052 174.900 0.006 0.000 0.979 158 G CA 0.039 45.145 45.100 0.011 0.000 0.650 158 G HN 1.471 nan 8.290 nan 0.000 0.529 159 A N 0.043 122.863 122.820 0.001 0.000 2.290 159 A HA 0.762 5.082 4.320 -0.000 0.000 0.310 159 A C 0.393 177.955 177.584 -0.035 0.000 1.202 159 A CA -0.169 51.857 52.037 -0.019 0.000 0.837 159 A CB 1.469 20.449 19.000 -0.034 0.000 1.139 159 A HN 1.090 nan 8.150 nan 0.000 0.509 160 V N 3.550 123.433 119.914 -0.053 0.000 2.470 160 V HA 0.229 4.349 4.120 -0.000 0.000 0.276 160 V C 0.073 176.058 176.094 -0.181 0.000 1.040 160 V CA -0.053 62.189 62.300 -0.096 0.000 1.008 160 V CB 0.934 32.724 31.823 -0.055 0.000 0.990 160 V HN 0.577 nan 8.190 nan 0.000 0.477 161 V N 6.513 126.198 119.914 -0.382 0.000 2.435 161 V HA 0.473 4.593 4.120 -0.000 0.000 0.290 161 V C 0.073 175.828 176.094 -0.566 0.000 1.030 161 V CA -0.941 61.040 62.300 -0.531 0.000 0.881 161 V CB 1.591 32.913 31.823 -0.835 0.000 0.983 161 V HN 0.845 nan 8.190 nan 0.000 0.445 162 K N 3.647 123.833 120.400 -0.356 0.000 2.203 162 K HA 0.885 5.205 4.320 -0.000 0.000 0.251 162 K C -1.417 174.968 176.600 -0.358 0.000 0.944 162 K CA -0.806 55.293 56.287 -0.312 0.000 0.829 162 K CB 2.612 35.006 32.500 -0.176 0.000 1.125 162 K HN 0.391 nan 8.250 nan 0.000 0.430 163 V N 0.900 120.517 119.914 -0.496 0.000 2.925 163 V HA 0.462 4.582 4.120 -0.000 0.000 0.311 163 V C -0.741 175.102 176.094 -0.419 0.000 1.104 163 V CA -0.805 61.188 62.300 -0.513 0.000 0.954 163 V CB 2.333 33.632 31.823 -0.873 0.000 1.022 163 V HN 0.864 nan 8.190 nan 0.000 0.427 164 T N 2.381 116.810 114.554 -0.208 0.000 2.921 164 T HA 0.680 5.030 4.350 -0.000 0.000 0.297 164 T C -0.950 173.746 174.700 -0.007 0.000 1.013 164 T CA -0.443 61.602 62.100 -0.091 0.000 0.990 164 T CB 1.798 70.632 68.868 -0.057 0.000 1.023 164 T HN 0.439 nan 8.240 nan 0.000 0.447 165 V N 4.383 124.336 119.914 0.065 0.000 2.656 165 V HA 0.636 4.756 4.120 -0.000 0.000 0.307 165 V C -0.618 175.539 176.094 0.105 0.000 1.051 165 V CA -0.842 61.548 62.300 0.149 0.000 0.893 165 V CB 1.845 33.862 31.823 0.323 0.000 0.999 165 V HN 0.797 nan 8.190 nan 0.000 0.426 166 I N 4.086 124.673 120.570 0.028 0.000 2.498 166 I HA 0.465 4.635 4.170 -0.000 0.000 0.290 166 I C -1.558 174.444 176.117 -0.192 0.000 1.032 166 I CA -0.791 60.453 61.300 -0.092 0.000 1.073 166 I CB 2.201 40.150 38.000 -0.085 0.000 1.251 166 I HN 0.653 nan 8.210 nan 0.000 0.426 167 Y N 4.756 124.706 120.300 -0.583 0.000 2.326 167 Y HA 0.396 4.946 4.550 -0.000 0.000 0.331 167 Y C -0.890 174.801 175.900 -0.348 0.000 0.962 167 Y CA -0.785 56.948 58.100 -0.611 0.000 1.167 167 Y CB 1.409 39.180 38.460 -1.149 0.000 1.148 167 Y HN 0.556 nan 8.280 nan 0.000 0.463 168 D N 3.180 123.113 120.400 -0.778 0.000 2.373 168 D HA 0.172 4.812 4.640 -0.000 0.000 0.227 168 D C 0.843 176.791 176.300 -0.588 0.000 1.091 168 D CA 0.102 53.799 54.000 -0.504 0.000 0.840 168 D CB 1.402 42.010 40.800 -0.320 0.000 1.060 168 D HN 0.567 nan 8.370 nan 0.000 0.502 169 S N 2.074 117.608 115.700 -0.276 0.000 2.383 169 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 169 S C 1.681 176.229 174.600 -0.086 0.000 1.030 169 S CA 1.275 59.421 58.200 -0.089 0.000 1.002 169 S CB -0.318 62.926 63.200 0.074 0.000 0.829 169 S HN 0.379 nan 8.310 nan 0.000 0.467 170 S N 1.943 117.586 115.700 -0.095 0.000 2.371 170 S HA -0.058 4.412 4.470 -0.000 0.000 0.224 170 S C 2.270 176.821 174.600 -0.082 0.000 1.029 170 S CA 1.467 59.629 58.200 -0.065 0.000 0.978 170 S CB -0.964 62.204 63.200 -0.053 0.000 0.833 170 S HN 0.937 nan 8.310 nan 0.000 0.466 171 T N -0.825 113.651 114.554 -0.130 0.000 3.067 171 T HA 0.197 4.547 4.350 -0.000 0.000 0.261 171 T C 0.536 175.152 174.700 -0.139 0.000 1.110 171 T CA 0.356 62.382 62.100 -0.122 0.000 1.113 171 T CB -0.484 68.308 68.868 -0.127 0.000 0.917 171 T HN 0.309 nan 8.240 nan 0.000 0.499 172 K N 1.112 121.375 120.400 -0.228 0.000 3.129 172 K HA -0.118 4.202 4.320 -0.000 0.000 0.273 172 K C -0.687 175.792 176.600 -0.202 0.000 1.123 172 K CA 0.717 56.898 56.287 -0.177 0.000 0.800 172 K CB -2.308 30.220 32.500 0.047 0.000 1.238 172 K HN 0.467 nan 8.250 nan 0.000 0.492 173 T N 0.977 115.282 114.554 -0.415 0.000 2.795 173 T HA 0.492 4.842 4.350 -0.000 0.000 0.282 173 T C -0.467 174.096 174.700 -0.229 0.000 0.980 173 T CA -0.685 61.276 62.100 -0.231 0.000 1.012 173 T CB 1.264 70.029 68.868 -0.171 0.000 0.936 173 T HN 0.207 nan 8.240 nan 0.000 0.457 174 L N 4.239 125.503 121.223 0.068 0.000 2.305 174 L HA 0.668 5.008 4.340 -0.000 0.000 0.284 174 L C -0.365 176.567 176.870 0.103 0.000 1.013 174 L CA -0.025 54.933 54.840 0.196 0.000 0.819 174 L CB 1.084 43.352 42.059 0.349 0.000 1.227 174 L HN 0.730 nan 8.230 nan 0.000 0.417 175 S N 3.694 119.437 115.700 0.072 0.000 2.541 175 S HA 0.917 5.387 4.470 -0.000 0.000 0.280 175 S C -0.952 173.696 174.600 0.078 0.000 1.112 175 S CA -0.808 57.426 58.200 0.057 0.000 0.925 175 S CB 1.850 65.060 63.200 0.017 0.000 1.067 175 S HN 0.382 nan 8.310 nan 0.000 0.479 176 V N 0.618 120.579 119.914 0.078 0.000 2.823 176 V HA 0.929 5.049 4.120 -0.000 0.000 0.312 176 V C -0.298 175.828 176.094 0.053 0.000 1.072 176 V CA -0.794 61.557 62.300 0.085 0.000 0.937 176 V CB 1.811 33.707 31.823 0.121 0.000 1.013 176 V HN 1.291 nan 8.190 nan 0.000 0.430 177 A N 3.122 125.962 122.820 0.033 0.000 2.353 177 A HA 0.844 5.164 4.320 -0.000 0.000 0.299 177 A C -1.041 176.542 177.584 -0.002 0.000 1.089 177 A CA -0.509 51.539 52.037 0.017 0.000 0.736 177 A CB 1.502 20.503 19.000 0.001 0.000 1.195 177 A HN 0.729 nan 8.150 nan 0.000 0.447 178 V N 2.020 121.949 119.914 0.024 0.000 2.398 178 V HA 0.532 4.652 4.120 -0.000 0.000 0.286 178 V C 0.127 176.248 176.094 0.046 0.000 1.026 178 V CA -0.384 61.925 62.300 0.016 0.000 0.868 178 V CB 1.642 33.492 31.823 0.046 0.000 0.982 178 V HN 0.833 nan 8.190 nan 0.000 0.443 179 T N 4.416 118.968 114.554 -0.004 0.000 2.853 179 T HA 0.317 4.667 4.350 -0.000 0.000 0.317 179 T C 0.180 174.897 174.700 0.028 0.000 1.059 179 T CA -0.387 61.720 62.100 0.011 0.000 0.954 179 T CB 0.118 68.966 68.868 -0.032 0.000 0.994 179 T HN 0.620 nan 8.240 nan 0.000 0.479 180 N N 1.785 120.542 118.700 0.094 0.000 2.326 180 N HA 0.054 4.794 4.740 -0.000 0.000 0.239 180 N C 1.247 176.763 175.510 0.010 0.000 1.301 180 N CA -0.405 52.693 53.050 0.080 0.000 0.909 180 N CB 0.479 39.022 38.487 0.093 0.000 1.156 180 N HN 0.594 nan 8.380 nan 0.000 0.462 181 D N -0.179 120.213 120.400 -0.013 0.000 2.178 181 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 181 D C 1.240 177.531 176.300 -0.015 0.000 0.980 181 D CA 1.298 55.283 54.000 -0.025 0.000 0.842 181 D CB -0.122 40.658 40.800 -0.033 0.000 0.948 181 D HN 0.562 nan 8.370 nan 0.000 0.472 182 N N -1.375 117.319 118.700 -0.010 0.000 2.272 182 N HA -0.166 4.574 4.740 -0.000 0.000 0.185 182 N C 1.285 176.796 175.510 0.002 0.000 1.014 182 N CA 1.131 54.178 53.050 -0.005 0.000 0.870 182 N CB -0.004 38.482 38.487 -0.001 0.000 0.975 182 N HN 0.379 nan 8.380 nan 0.000 0.433 183 G N 0.033 108.837 108.800 0.006 0.000 2.232 183 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.226 183 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.226 183 G C -0.319 174.593 174.900 0.020 0.000 0.996 183 G CA 0.082 45.187 45.100 0.008 0.000 0.626 183 G HN 0.350 nan 8.290 nan 0.000 0.509 184 D N 0.917 121.335 120.400 0.030 0.000 2.378 184 D HA 0.517 5.157 4.640 -0.000 0.000 0.238 184 D C 1.011 177.352 176.300 0.067 0.000 1.180 184 D CA 0.855 54.883 54.000 0.047 0.000 0.895 184 D CB 0.829 41.661 40.800 0.053 0.000 1.192 184 D HN 0.895 nan 8.370 nan 0.000 0.438 185 I N -2.718 117.895 120.570 0.072 0.000 2.608 185 I HA 0.548 4.718 4.170 -0.000 0.000 0.295 185 I C -0.675 175.505 176.117 0.105 0.000 1.049 185 I CA -0.646 60.703 61.300 0.082 0.000 1.063 185 I CB 2.446 40.475 38.000 0.049 0.000 1.248 185 I HN -0.038 nan 8.210 nan 0.000 0.424 186 T N 3.379 118.010 114.554 0.128 0.000 2.841 186 T HA 0.720 5.070 4.350 -0.000 0.000 0.283 186 T C -0.205 174.547 174.700 0.086 0.000 1.000 186 T CA -0.538 61.645 62.100 0.138 0.000 0.977 186 T CB 1.791 70.793 68.868 0.223 0.000 0.979 186 T HN 0.918 nan 8.240 nan 0.000 0.446 187 T N 0.254 114.851 114.554 0.072 0.000 2.883 187 T HA 0.854 5.204 4.350 -0.000 0.000 0.296 187 T C -0.924 173.806 174.700 0.050 0.000 1.117 187 T CA -0.873 61.258 62.100 0.052 0.000 1.006 187 T CB 1.708 70.600 68.868 0.040 0.000 1.191 187 T HN 0.684 nan 8.240 nan 0.000 0.508 188 I N 0.191 120.788 120.570 0.044 0.000 2.787 188 I HA 0.688 4.858 4.170 -0.000 0.000 0.294 188 I C -1.875 174.270 176.117 0.046 0.000 1.365 188 I CA -0.826 60.500 61.300 0.043 0.000 1.029 188 I CB 1.733 39.755 38.000 0.038 0.000 1.313 188 I HN 1.254 nan 8.210 nan 0.000 0.431 189 A N 5.116 127.961 122.820 0.042 0.000 2.549 189 A HA 0.868 5.187 4.320 -0.000 0.000 0.297 189 A C -1.533 176.077 177.584 0.044 0.000 1.061 189 A CA -0.418 51.644 52.037 0.042 0.000 0.690 189 A CB 2.112 21.125 19.000 0.022 0.000 1.287 189 A HN 0.616 nan 8.150 nan 0.000 0.402 190 Q N 0.476 120.309 119.800 0.055 0.000 2.403 190 Q HA 0.492 4.831 4.340 -0.000 0.000 0.267 190 Q C -2.054 173.991 176.000 0.075 0.000 0.991 190 Q CA -0.394 55.444 55.803 0.058 0.000 0.906 190 Q CB 2.066 30.844 28.738 0.067 0.000 1.422 190 Q HN 0.815 nan 8.270 nan 0.000 0.400 191 V N 3.941 123.888 119.914 0.056 0.000 2.427 191 V HA 0.516 4.636 4.120 -0.000 0.000 0.268 191 V C -0.569 175.582 176.094 0.094 0.000 1.046 191 V CA -0.116 62.220 62.300 0.060 0.000 0.970 191 V CB 0.883 32.721 31.823 0.026 0.000 1.001 191 V HN 0.585 nan 8.190 nan 0.000 0.476 192 V N 3.907 123.921 119.914 0.167 0.000 2.569 192 V HA 0.331 4.451 4.120 -0.000 0.000 0.301 192 V C -0.530 175.694 176.094 0.217 0.000 1.044 192 V CA -0.861 61.536 62.300 0.161 0.000 0.874 192 V CB 2.051 33.969 31.823 0.158 0.000 1.002 192 V HN 0.804 nan 8.190 nan 0.000 0.424 193 D N 4.000 124.471 120.400 0.119 0.000 2.374 193 D HA 0.291 4.931 4.640 -0.000 0.000 0.240 193 D C 1.030 177.370 176.300 0.065 0.000 1.229 193 D CA -0.009 54.051 54.000 0.100 0.000 0.895 193 D CB 1.126 41.946 40.800 0.033 0.000 1.046 193 D HN 0.476 nan 8.370 nan 0.000 0.498 194 L N 3.301 124.577 121.223 0.089 0.000 2.131 194 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 194 L C 2.290 179.200 176.870 0.067 0.000 1.092 194 L CA 0.917 55.787 54.840 0.050 0.000 0.759 194 L CB -0.187 41.867 42.059 -0.008 0.000 0.903 194 L HN 0.390 nan 8.230 nan 0.000 0.435 195 K N 0.338 120.673 120.400 -0.108 0.000 2.217 195 K HA -0.076 4.244 4.320 -0.000 0.000 0.202 195 K C 1.958 178.319 176.600 -0.399 0.000 1.051 195 K CA 0.999 56.920 56.287 -0.610 0.000 0.952 195 K CB 0.087 32.043 32.500 -0.907 0.000 0.736 195 K HN 0.243 nan 8.250 nan 0.000 0.453 196 A N 0.443 123.156 122.820 -0.179 0.000 2.081 196 A HA 0.030 4.350 4.320 -0.000 0.000 0.214 196 A C 1.457 179.035 177.584 -0.010 0.000 1.158 196 A CA 0.659 52.633 52.037 -0.104 0.000 0.724 196 A CB 0.090 19.042 19.000 -0.079 0.000 0.826 196 A HN 0.084 nan 8.150 nan 0.000 0.463 197 K N -1.068 119.356 120.400 0.040 0.000 2.348 197 K HA 0.433 4.753 4.320 -0.000 0.000 0.194 197 K C -0.085 176.670 176.600 0.258 0.000 1.052 197 K CA 0.339 56.685 56.287 0.099 0.000 1.004 197 K CB 0.314 32.846 32.500 0.053 0.000 0.873 197 K HN 0.401 nan 8.250 nan 0.000 0.523 198 L N 2.087 123.461 121.223 0.251 0.000 2.393 198 L HA 0.385 4.725 4.340 -0.000 0.000 0.260 198 L C -2.489 174.611 176.870 0.382 0.000 1.002 198 L CA -2.242 52.730 54.840 0.220 0.000 0.818 198 L CB 2.845 44.943 42.059 0.066 0.000 1.369 198 L HN -0.150 nan 8.230 nan 0.000 0.412 199 P HA 0.013 nan 4.420 nan 0.000 0.273 199 P C 0.200 177.348 177.300 -0.253 0.000 1.250 199 P CA -0.159 63.007 63.100 0.110 0.000 0.793 199 P CB 0.945 32.641 31.700 -0.007 0.000 1.011 200 E N 0.697 120.464 120.200 -0.722 0.000 2.086 200 E HA -0.206 4.144 4.350 -0.000 0.000 0.200 200 E C 0.264 176.481 176.600 -0.637 0.000 1.012 200 E CA 1.303 56.939 56.400 -1.274 0.000 0.812 200 E CB 0.132 29.241 29.700 -0.985 0.000 0.743 200 E HN 0.365 nan 8.360 nan 0.000 0.453 201 R N -0.273 120.008 120.500 -0.365 0.000 2.562 201 R HA 0.409 4.748 4.340 -0.000 0.000 0.298 201 R C -0.751 175.431 176.300 -0.198 0.000 0.961 201 R CA -0.550 55.417 56.100 -0.222 0.000 0.881 201 R CB 2.293 32.498 30.300 -0.158 0.000 1.159 201 R HN 0.023 nan 8.270 nan 0.000 0.450 202 V N -1.465 118.340 119.914 -0.182 0.000 3.182 202 V HA 0.646 4.765 4.120 -0.000 0.000 0.308 202 V C -1.081 174.864 176.094 -0.248 0.000 1.240 202 V CA -1.147 60.995 62.300 -0.263 0.000 1.063 202 V CB 2.445 34.033 31.823 -0.391 0.000 1.076 202 V HN 0.616 nan 8.190 nan 0.000 0.446 203 K N 0.810 120.997 120.400 -0.356 0.000 2.324 203 K HA 0.706 5.026 4.320 -0.000 0.000 0.253 203 K C -1.843 174.415 176.600 -0.569 0.000 0.932 203 K CA -0.307 55.800 56.287 -0.300 0.000 0.799 203 K CB 2.189 34.551 32.500 -0.229 0.000 1.154 203 K HN 0.603 nan 8.250 nan 0.000 0.425 204 F N 0.450 120.198 119.950 -0.337 0.000 2.458 204 F HA 0.692 5.219 4.527 -0.000 0.000 0.330 204 F C 0.974 176.466 175.800 -0.514 0.000 1.082 204 F CA 0.115 57.824 58.000 -0.484 0.000 0.995 204 F CB 2.194 41.037 39.000 -0.262 0.000 1.170 204 F HN 0.672 nan 8.300 nan 0.000 0.478 205 G N 1.021 109.307 108.800 -0.856 0.000 2.341 205 G HA2 0.482 4.442 3.960 -0.000 0.000 0.299 205 G HA3 0.482 4.442 3.960 -0.000 0.000 0.299 205 G C -2.188 171.962 174.900 -1.250 0.000 1.274 205 G CA -0.836 43.688 45.100 -0.959 0.000 0.853 205 G HN 0.308 nan 8.290 nan 0.000 0.493 206 F N -0.047 119.678 119.950 -0.374 0.000 2.593 206 F HA 0.870 5.397 4.527 0.000 0.000 0.320 206 F C 0.520 176.364 175.800 0.074 0.000 1.060 206 F CA -0.701 57.220 58.000 -0.132 0.000 0.940 206 F CB 2.645 41.465 39.000 -0.300 0.000 1.268 206 F HN 0.614 nan 8.300 nan 0.000 0.475 207 S N 0.883 116.712 115.700 0.214 0.000 2.550 207 S HA 0.930 5.399 4.470 -0.000 0.000 0.270 207 S C -1.651 172.870 174.600 -0.131 0.000 1.145 207 S CA -0.252 57.945 58.200 -0.005 0.000 0.852 207 S CB 1.626 64.705 63.200 -0.202 0.000 1.119 207 S HN 1.237 nan 8.310 nan 0.000 0.465 208 A N 1.713 124.401 122.820 -0.220 0.000 2.594 208 A HA 0.915 5.235 4.320 -0.000 0.000 0.295 208 A C -0.556 176.817 177.584 -0.351 0.000 1.071 208 A CA -0.220 51.574 52.037 -0.405 0.000 0.685 208 A CB 1.359 19.968 19.000 -0.652 0.000 1.285 208 A HN 1.854 nan 8.150 nan 0.000 0.405 209 S N -0.361 115.115 115.700 -0.374 0.000 2.638 209 S HA 0.963 5.432 4.470 -0.000 0.000 0.274 209 S C -0.112 174.431 174.600 -0.096 0.000 1.157 209 S CA -0.184 57.899 58.200 -0.196 0.000 0.826 209 S CB 1.420 64.532 63.200 -0.147 0.000 1.139 209 S HN 2.295 nan 8.310 nan 0.000 0.474 210 G N -0.133 108.637 108.800 -0.050 0.000 2.766 210 G HA2 0.759 4.719 3.960 -0.000 0.000 0.288 210 G HA3 0.759 4.719 3.960 -0.000 0.000 0.288 210 G C -0.568 174.302 174.900 -0.051 0.000 1.408 210 G CA -0.170 44.918 45.100 -0.020 0.000 0.852 210 G HN 1.512 nan 8.290 nan 0.000 0.487 211 S N -1.370 114.292 115.700 -0.063 0.000 3.255 211 S HA 0.508 4.978 4.470 -0.000 0.000 0.305 211 S C 1.295 175.862 174.600 -0.054 0.000 1.067 211 S CA -0.373 57.791 58.200 -0.059 0.000 0.966 211 S CB 0.541 63.695 63.200 -0.075 0.000 1.366 211 S HN 0.585 nan 8.310 nan 0.000 0.717 212 L N 0.401 121.606 121.223 -0.030 0.000 2.007 212 L HA 0.209 4.549 4.340 -0.000 0.000 0.205 212 L C 2.190 179.097 176.870 0.062 0.000 1.073 212 L CA 2.015 56.857 54.840 0.004 0.000 0.744 212 L CB -0.960 41.107 42.059 0.014 0.000 0.898 212 L HN 0.919 nan 8.230 nan 0.000 0.435 213 G N -1.492 107.346 108.800 0.064 0.000 2.887 213 G HA2 0.095 4.054 3.960 -0.000 0.000 0.211 213 G HA3 0.095 4.054 3.960 -0.000 0.000 0.211 213 G C 0.634 175.623 174.900 0.149 0.000 1.152 213 G CA 0.422 45.614 45.100 0.152 0.000 0.769 213 G HN 0.459 nan 8.290 nan 0.000 0.541 214 G N 0.595 109.403 108.800 0.013 0.000 2.428 214 G HA2 0.619 4.579 3.960 -0.000 0.000 0.320 214 G HA3 0.619 4.579 3.960 -0.000 0.000 0.320 214 G C -0.509 174.370 174.900 -0.034 0.000 1.098 214 G CA -0.655 44.423 45.100 -0.036 0.000 0.984 214 G HN 0.254 nan 8.290 nan 0.000 0.444 215 R N 1.786 122.280 120.500 -0.009 0.000 2.594 215 R HA 0.472 4.812 4.340 -0.000 0.000 0.265 215 R C -0.964 175.309 176.300 -0.045 0.000 1.070 215 R CA -0.871 55.180 56.100 -0.082 0.000 0.909 215 R CB 2.173 32.263 30.300 -0.350 0.000 1.243 215 R HN 0.759 nan 8.270 nan 0.000 0.455 216 Q N 1.788 121.526 119.800 -0.102 0.000 2.590 216 Q HA 0.474 4.814 4.340 -0.000 0.000 0.295 216 Q C -1.213 174.612 176.000 -0.293 0.000 0.973 216 Q CA -0.997 54.694 55.803 -0.187 0.000 0.768 216 Q CB 1.464 30.064 28.738 -0.230 0.000 1.479 216 Q HN 0.507 nan 8.270 nan 0.000 0.419 217 I N 1.938 122.378 120.570 -0.218 0.000 2.471 217 I HA 0.191 4.361 4.170 -0.000 0.000 0.286 217 I C -0.776 175.196 176.117 -0.241 0.000 1.079 217 I CA -0.169 61.042 61.300 -0.147 0.000 1.398 217 I CB 0.291 38.261 38.000 -0.050 0.000 1.403 217 I HN 0.501 nan 8.210 nan 0.000 0.530 218 H N 6.681 125.755 119.070 0.007 0.000 2.708 218 H HA 0.604 5.160 4.556 0.000 0.000 0.320 218 H C -0.945 174.373 175.328 -0.018 0.000 0.991 218 H CA -0.477 55.566 56.048 -0.009 0.000 1.243 218 H CB 0.935 30.672 29.762 -0.042 0.000 1.446 218 H HN 0.370 nan 8.280 nan 0.000 0.502 219 L N 3.697 124.980 121.223 0.101 0.000 2.362 219 L HA 0.519 4.859 4.340 -0.000 0.000 0.271 219 L C -0.686 176.206 176.870 0.037 0.000 1.002 219 L CA -1.028 53.848 54.840 0.059 0.000 0.818 219 L CB 2.118 44.224 42.059 0.078 0.000 1.298 219 L HN 0.482 nan 8.230 nan 0.000 0.420 220 I N 2.028 122.564 120.570 -0.058 0.000 2.378 220 I HA 0.373 4.543 4.170 -0.000 0.000 0.291 220 I C 0.614 176.797 176.117 0.108 0.000 0.992 220 I CA -0.181 61.039 61.300 -0.134 0.000 1.154 220 I CB 1.746 39.416 38.000 -0.550 0.000 1.315 220 I HN 0.726 nan 8.210 nan 0.000 0.448 221 R N 2.806 123.440 120.500 0.225 0.000 2.221 221 R HA 0.176 4.516 4.340 -0.000 0.000 0.195 221 R C 0.181 176.729 176.300 0.414 0.000 0.956 221 R CA 0.294 56.572 56.100 0.297 0.000 1.064 221 R CB 0.521 30.928 30.300 0.179 0.000 1.049 221 R HN 0.790 nan 8.270 nan 0.000 0.534 222 S N -1.448 114.531 115.700 0.465 0.000 2.588 222 S HA 0.528 4.998 4.470 -0.000 0.000 0.269 222 S C -2.161 172.867 174.600 0.714 0.000 1.157 222 S CA -0.970 57.510 58.200 0.466 0.000 0.824 222 S CB 2.062 65.427 63.200 0.275 0.000 1.126 222 S HN 0.238 nan 8.310 nan 0.000 0.464 223 W N 1.942 123.545 121.300 0.505 0.000 4.020 223 W HA 0.618 5.278 4.660 -0.000 0.000 0.293 223 W C -1.585 175.220 176.519 0.477 0.000 1.236 223 W CA -0.262 57.454 57.345 0.617 0.000 1.265 223 W CB 1.234 31.229 29.460 0.892 0.000 1.248 223 W HN 1.288 nan 8.180 nan 0.000 0.501 224 S N 4.572 120.521 115.700 0.414 0.000 2.542 224 S HA 0.907 5.377 4.470 -0.000 0.000 0.293 224 S C -1.470 173.006 174.600 -0.206 0.000 1.089 224 S CA -0.610 57.566 58.200 -0.039 0.000 0.961 224 S CB 2.793 65.981 63.200 -0.020 0.000 1.062 224 S HN 0.736 nan 8.310 nan 0.000 0.483 225 F N 0.502 119.907 119.950 -0.907 0.000 2.641 225 F HA 0.702 5.228 4.527 -0.000 0.000 0.308 225 F C -1.453 173.870 175.800 -0.796 0.000 1.105 225 F CA -0.021 57.407 58.000 -0.953 0.000 0.964 225 F CB 1.957 39.975 39.000 -1.636 0.000 1.294 225 F HN 0.765 nan 8.300 nan 0.000 0.442 226 T N 3.045 116.918 114.554 -1.135 0.000 2.993 226 T HA 0.636 4.986 4.350 -0.000 0.000 0.312 226 T C -1.427 172.769 174.700 -0.839 0.000 1.115 226 T CA -0.790 60.872 62.100 -0.730 0.000 1.027 226 T CB 1.581 70.229 68.868 -0.366 0.000 1.116 226 T HN 0.767 nan 8.240 nan 0.000 0.464 227 S N 1.380 116.824 115.700 -0.427 0.000 2.540 227 S HA 0.857 5.327 4.470 -0.000 0.000 0.275 227 S C -1.074 173.518 174.600 -0.013 0.000 1.123 227 S CA -0.725 57.376 58.200 -0.165 0.000 0.907 227 S CB 2.128 65.326 63.200 -0.003 0.000 1.081 227 S HN 0.566 nan 8.310 nan 0.000 0.476 228 T N 2.738 117.318 114.554 0.044 0.000 2.921 228 T HA 0.628 4.978 4.350 -0.000 0.000 0.297 228 T C -1.485 173.270 174.700 0.092 0.000 1.013 228 T CA -0.505 61.624 62.100 0.049 0.000 0.990 228 T CB 1.331 70.207 68.868 0.015 0.000 1.023 228 T HN 0.796 nan 8.240 nan 0.000 0.447 229 L N 3.981 125.259 121.223 0.090 0.000 2.349 229 L HA 0.677 5.017 4.340 -0.000 0.000 0.278 229 L C -1.175 175.743 176.870 0.080 0.000 0.996 229 L CA -0.626 54.278 54.840 0.107 0.000 0.825 229 L CB 0.869 43.004 42.059 0.127 0.000 1.243 229 L HN 0.648 nan 8.230 nan 0.000 0.412 230 I N 4.086 124.703 120.570 0.077 0.000 2.416 230 I HA 0.239 4.409 4.170 -0.000 0.000 0.288 230 I C 0.478 176.634 176.117 0.065 0.000 1.051 230 I CA 0.109 61.444 61.300 0.059 0.000 1.375 230 I CB 1.245 39.273 38.000 0.047 0.000 1.407 230 I HN 0.755 nan 8.210 nan 0.000 0.516 231 T N 0.563 115.149 114.554 0.053 0.000 3.255 231 T HA 0.289 4.639 4.350 -0.000 0.000 0.243 231 T C 0.009 174.735 174.700 0.043 0.000 1.057 231 T CA -0.657 61.475 62.100 0.053 0.000 1.121 231 T CB -0.142 68.755 68.868 0.049 0.000 1.104 231 T HN 0.705 nan 8.240 nan 0.000 0.571 232 T N 0.000 114.579 114.554 0.042 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.120 62.100 0.034 0.000 1.349 232 T CB 0.000 68.884 68.868 0.026 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658