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 2dvd_1_C 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 0.036 0.000 1.274 1 A CA 0.000 52.056 52.037 0.031 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 E N 0.789 121.017 120.200 0.048 0.000 2.081 2 E HA 0.576 4.926 4.350 -0.000 0.000 0.281 2 E C -0.890 175.749 176.600 0.066 0.000 0.986 2 E CA -0.066 56.367 56.400 0.055 0.000 0.796 2 E CB 0.844 30.581 29.700 0.062 0.000 1.085 2 E HN 0.536 nan 8.360 nan 0.000 0.398 3 T N 3.179 117.767 114.554 0.057 0.000 2.841 3 T HA 0.394 4.744 4.350 -0.000 0.000 0.283 3 T C -0.906 173.839 174.700 0.075 0.000 1.000 3 T CA -0.552 61.582 62.100 0.056 0.000 0.977 3 T CB 1.556 70.439 68.868 0.024 0.000 0.979 3 T HN 0.213 nan 8.240 nan 0.000 0.446 4 V N 2.567 122.542 119.914 0.103 0.000 2.448 4 V HA 0.770 4.890 4.120 -0.000 0.000 0.295 4 V C -0.237 175.915 176.094 0.097 0.000 1.025 4 V CA -0.535 61.855 62.300 0.150 0.000 0.859 4 V CB 1.779 33.748 31.823 0.244 0.000 0.988 4 V HN 0.894 nan 8.190 nan 0.000 0.431 5 S N 5.223 120.959 115.700 0.061 0.000 2.575 5 S HA 0.905 5.375 4.470 -0.000 0.000 0.278 5 S C -1.171 173.405 174.600 -0.039 0.000 1.139 5 S CA -0.491 57.662 58.200 -0.077 0.000 0.954 5 S CB 1.103 64.254 63.200 -0.081 0.000 1.054 5 S HN 0.767 nan 8.310 nan 0.000 0.483 6 F N 1.887 121.714 119.950 -0.204 0.000 2.711 6 F HA 0.841 5.368 4.527 -0.000 0.000 0.313 6 F C -1.097 174.485 175.800 -0.364 0.000 1.141 6 F CA -1.043 56.753 58.000 -0.340 0.000 0.941 6 F CB 1.168 39.864 39.000 -0.508 0.000 1.349 6 F HN 0.547 nan 8.300 nan 0.000 0.464 7 N N 0.237 118.846 118.700 -0.151 0.000 2.493 7 N HA 0.543 5.283 4.740 -0.000 0.000 0.279 7 N C -2.458 172.874 175.510 -0.296 0.000 1.082 7 N CA -0.439 52.528 53.050 -0.138 0.000 0.963 7 N CB 1.449 39.876 38.487 -0.101 0.000 1.627 7 N HN 0.626 nan 8.380 nan 0.000 0.499 8 F N 2.454 122.458 119.950 0.090 0.000 2.403 8 F HA 0.465 4.992 4.527 -0.000 0.000 0.355 8 F C 1.254 176.938 175.800 -0.193 0.000 1.119 8 F CA -0.797 57.144 58.000 -0.098 0.000 1.007 8 F CB 1.605 40.477 39.000 -0.214 0.000 1.194 8 F HN 0.472 nan 8.300 nan 0.000 0.443 9 N N 0.826 119.508 118.700 -0.030 0.000 2.395 9 N HA -0.002 4.738 4.740 -0.000 0.000 0.175 9 N C 0.043 175.484 175.510 -0.114 0.000 1.029 9 N CA 0.486 53.511 53.050 -0.040 0.000 0.897 9 N CB 0.414 38.890 38.487 -0.018 0.000 0.991 9 N HN 0.567 nan 8.380 nan 0.000 0.441 10 S N -0.834 114.747 115.700 -0.198 0.000 2.565 10 S HA 0.657 5.127 4.470 -0.000 0.000 0.269 10 S C -1.228 173.191 174.600 -0.302 0.000 1.153 10 S CA -0.909 57.163 58.200 -0.214 0.000 0.835 10 S CB 1.250 64.436 63.200 -0.023 0.000 1.122 10 S HN -0.071 nan 8.310 nan 0.000 0.462 11 F N 1.262 121.319 119.950 0.178 0.000 2.556 11 F HA 0.844 5.371 4.527 -0.000 0.000 0.327 11 F C 0.586 176.477 175.800 0.152 0.000 1.059 11 F CA -0.299 57.803 58.000 0.169 0.000 0.953 11 F CB 2.374 41.446 39.000 0.119 0.000 1.227 11 F HN 0.918 nan 8.300 nan 0.000 0.478 12 S N -0.085 115.847 115.700 0.386 0.000 2.566 12 S HA 0.387 4.857 4.470 -0.000 0.000 0.273 12 S C -1.194 173.540 174.600 0.224 0.000 1.157 12 S CA -1.003 57.334 58.200 0.228 0.000 0.938 12 S CB 1.504 64.803 63.200 0.165 0.000 1.087 12 S HN 0.705 nan 8.310 nan 0.000 0.474 13 E N 1.160 121.375 120.200 0.026 0.000 2.390 13 E HA 0.469 4.819 4.350 -0.000 0.000 0.261 13 E C 1.295 177.914 176.600 0.031 0.000 1.076 13 E CA 0.927 57.250 56.400 -0.129 0.000 0.905 13 E CB 0.252 29.683 29.700 -0.448 0.000 0.984 13 E HN 1.508 nan 8.360 nan 0.000 0.427 14 G N 3.138 111.990 108.800 0.087 0.000 2.175 14 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.244 14 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.244 14 G C -0.041 174.926 174.900 0.111 0.000 0.982 14 G CA 0.269 45.415 45.100 0.075 0.000 0.641 14 G HN 0.657 nan 8.290 nan 0.000 0.527 15 N N 0.979 119.786 118.700 0.180 0.000 2.469 15 N HA 0.479 5.219 4.740 -0.000 0.000 0.253 15 N C -0.490 175.108 175.510 0.146 0.000 0.970 15 N CA -1.642 51.511 53.050 0.171 0.000 0.940 15 N CB 1.615 40.245 38.487 0.238 0.000 1.128 15 N HN -0.006 nan 8.380 nan 0.000 0.503 16 P HA -0.138 nan 4.420 nan 0.000 0.223 16 P C 0.737 178.007 177.300 -0.050 0.000 1.144 16 P CA 0.698 63.808 63.100 0.016 0.000 0.783 16 P CB 0.193 31.892 31.700 -0.001 0.000 0.771 17 A N -0.637 122.177 122.820 -0.010 0.000 2.209 17 A HA 0.096 4.416 4.320 -0.000 0.000 0.212 17 A C 1.240 178.714 177.584 -0.182 0.000 1.158 17 A CA 0.542 52.522 52.037 -0.094 0.000 0.742 17 A CB -0.654 18.442 19.000 0.160 0.000 0.790 17 A HN 0.235 nan 8.150 nan 0.000 0.472 18 I N -0.615 119.856 120.570 -0.165 0.000 2.619 18 I HA 0.187 4.357 4.170 -0.000 0.000 0.292 18 I C -1.100 174.739 176.117 -0.463 0.000 1.100 18 I CA -0.633 60.455 61.300 -0.353 0.000 1.043 18 I CB 2.330 40.029 38.000 -0.502 0.000 1.239 18 I HN 0.106 nan 8.210 nan 0.000 0.420 19 N N 4.937 123.362 118.700 -0.460 0.000 2.438 19 N HA 0.529 5.268 4.740 -0.000 0.000 0.282 19 N C -1.511 173.701 175.510 -0.497 0.000 1.037 19 N CA -0.453 52.397 53.050 -0.334 0.000 0.942 19 N CB 1.210 39.581 38.487 -0.193 0.000 1.136 19 N HN 0.248 nan 8.380 nan 0.000 0.481 20 F N 1.424 121.342 119.950 -0.052 0.000 2.444 20 F HA 0.362 4.889 4.527 -0.000 0.000 0.342 20 F C 0.313 176.086 175.800 -0.044 0.000 1.121 20 F CA -0.596 57.372 58.000 -0.053 0.000 0.997 20 F CB 1.439 40.409 39.000 -0.051 0.000 1.130 20 F HN 0.204 nan 8.300 nan 0.000 0.454 21 Q N 1.694 121.558 119.800 0.107 0.000 2.375 21 Q HA 0.661 5.001 4.340 -0.000 0.000 0.271 21 Q C 0.330 176.348 176.000 0.029 0.000 1.074 21 Q CA -0.710 55.121 55.803 0.047 0.000 0.808 21 Q CB 2.690 31.432 28.738 0.007 0.000 1.327 21 Q HN 0.907 nan 8.270 nan 0.000 0.441 22 G N 2.142 110.946 108.800 0.007 0.000 2.528 22 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.262 22 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.262 22 G C -0.213 174.682 174.900 -0.007 0.000 1.200 22 G CA 0.157 45.250 45.100 -0.013 0.000 0.951 22 G HN 0.741 nan 8.290 nan 0.000 0.566 23 D N 0.706 121.094 120.400 -0.019 0.000 2.328 23 D HA 0.231 4.871 4.640 -0.000 0.000 0.226 23 D C 1.451 177.743 176.300 -0.013 0.000 1.066 23 D CA 0.427 54.414 54.000 -0.021 0.000 0.861 23 D CB 0.070 40.852 40.800 -0.030 0.000 0.912 23 D HN 0.417 nan 8.370 nan 0.000 0.521 24 V N 0.694 120.615 119.914 0.012 0.000 2.901 24 V HA 0.124 4.244 4.120 -0.000 0.000 0.307 24 V C 0.881 176.963 176.094 -0.021 0.000 1.084 24 V CA 0.535 62.856 62.300 0.035 0.000 1.184 24 V CB 1.152 33.063 31.823 0.146 0.000 0.941 24 V HN 0.118 nan 8.190 nan 0.000 0.493 25 T N 2.912 117.441 114.554 -0.041 0.000 2.853 25 T HA 0.573 4.923 4.350 -0.000 0.000 0.311 25 T C -1.461 173.186 174.700 -0.089 0.000 1.307 25 T CA -0.431 61.600 62.100 -0.115 0.000 1.019 25 T CB 1.793 70.616 68.868 -0.075 0.000 1.264 25 T HN 0.375 nan 8.240 nan 0.000 0.497 26 V N 4.591 124.429 119.914 -0.127 0.000 2.378 26 V HA 0.484 4.604 4.120 -0.000 0.000 0.288 26 V C 0.226 176.315 176.094 -0.008 0.000 1.016 26 V CA -0.786 61.494 62.300 -0.033 0.000 0.840 26 V CB 1.179 32.981 31.823 -0.034 0.000 0.994 26 V HN 0.764 nan 8.190 nan 0.000 0.431 27 L N 3.514 124.754 121.223 0.029 0.000 2.464 27 L HA 0.213 4.553 4.340 -0.000 0.000 0.264 27 L C 1.873 178.764 176.870 0.035 0.000 1.199 27 L CA -0.026 54.829 54.840 0.026 0.000 0.818 27 L CB 0.954 43.034 42.059 0.035 0.000 1.102 27 L HN 0.839 nan 8.230 nan 0.000 0.473 28 S N 0.131 115.845 115.700 0.024 0.000 2.465 28 S HA -0.180 4.290 4.470 -0.000 0.000 0.241 28 S C 1.169 175.791 174.600 0.037 0.000 1.000 28 S CA 1.202 59.418 58.200 0.026 0.000 0.964 28 S CB -0.631 62.579 63.200 0.017 0.000 0.763 28 S HN 0.873 nan 8.310 nan 0.000 0.512 29 N N 1.162 119.888 118.700 0.045 0.000 2.322 29 N HA 0.210 4.950 4.740 -0.000 0.000 0.194 29 N C 1.201 176.754 175.510 0.071 0.000 1.126 29 N CA 0.609 53.689 53.050 0.050 0.000 0.845 29 N CB -0.468 38.047 38.487 0.046 0.000 0.976 29 N HN 0.572 nan 8.380 nan 0.000 0.475 30 G N -0.164 108.690 108.800 0.090 0.000 2.179 30 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 30 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 30 G C -0.338 174.693 174.900 0.218 0.000 0.977 30 G CA 0.051 45.232 45.100 0.135 0.000 0.641 30 G HN 0.569 nan 8.290 nan 0.000 0.533 31 N N 0.030 118.836 118.700 0.177 0.000 2.525 31 N HA 0.506 5.246 4.740 -0.000 0.000 0.271 31 N C 0.090 175.709 175.510 0.181 0.000 1.194 31 N CA -0.402 52.774 53.050 0.210 0.000 0.964 31 N CB 0.958 39.522 38.487 0.129 0.000 1.126 31 N HN 0.224 nan 8.380 nan 0.000 0.452 32 I N 1.633 122.297 120.570 0.156 0.000 2.342 32 I HA 0.052 4.222 4.170 -0.000 0.000 0.291 32 I C 0.222 176.348 176.117 0.016 0.000 1.010 32 I CA -0.153 61.164 61.300 0.029 0.000 1.308 32 I CB 1.097 38.984 38.000 -0.189 0.000 1.400 32 I HN 0.435 nan 8.210 nan 0.000 0.488 33 Q N 6.532 126.345 119.800 0.022 0.000 2.368 33 Q HA 0.344 4.684 4.340 -0.000 0.000 0.263 33 Q C 0.040 176.054 176.000 0.022 0.000 1.009 33 Q CA -0.531 55.289 55.803 0.028 0.000 0.818 33 Q CB 1.398 30.149 28.738 0.022 0.000 1.239 33 Q HN 0.747 nan 8.270 nan 0.000 0.464 34 L N 2.021 123.260 121.223 0.027 0.000 2.027 34 L HA -0.006 4.334 4.340 -0.000 0.000 0.206 34 L C 1.260 178.131 176.870 0.002 0.000 1.074 34 L CA 1.140 55.980 54.840 -0.001 0.000 0.745 34 L CB -0.361 41.665 42.059 -0.056 0.000 0.898 34 L HN 0.660 nan 8.230 nan 0.000 0.433 35 T N -2.911 111.678 114.554 0.058 0.000 2.943 35 T HA 0.237 4.587 4.350 -0.000 0.000 0.284 35 T C -0.154 174.556 174.700 0.017 0.000 1.015 35 T CA -0.794 61.331 62.100 0.041 0.000 1.042 35 T CB 2.002 70.939 68.868 0.115 0.000 1.055 35 T HN -0.023 nan 8.240 nan 0.000 0.500 36 N N 1.793 120.483 118.700 -0.017 0.000 2.426 36 N HA 0.131 4.871 4.740 -0.000 0.000 0.257 36 N C 0.588 176.059 175.510 -0.064 0.000 1.002 36 N CA -0.608 52.421 53.050 -0.035 0.000 0.942 36 N CB 0.997 39.461 38.487 -0.039 0.000 1.112 36 N HN 0.438 nan 8.380 nan 0.000 0.499 37 L N 3.171 124.350 121.223 -0.073 0.000 2.353 37 L HA -0.044 4.296 4.340 -0.000 0.000 0.220 37 L C 1.285 178.056 176.870 -0.166 0.000 1.133 37 L CA 1.082 55.843 54.840 -0.131 0.000 0.798 37 L CB -0.599 41.404 42.059 -0.093 0.000 0.922 37 L HN 0.585 nan 8.230 nan 0.000 0.445 38 N N -0.512 118.130 118.700 -0.097 0.000 2.251 38 N HA 0.084 4.824 4.740 -0.000 0.000 0.217 38 N C 0.118 175.589 175.510 -0.066 0.000 1.124 38 N CA 0.130 53.137 53.050 -0.073 0.000 0.843 38 N CB 0.810 39.277 38.487 -0.033 0.000 1.024 38 N HN 0.334 nan 8.380 nan 0.000 0.501 39 K N 0.540 120.888 120.400 -0.086 0.000 2.318 39 K HA 0.448 4.768 4.320 -0.000 0.000 0.249 39 K C -0.500 176.054 176.600 -0.077 0.000 0.942 39 K CA -0.670 55.578 56.287 -0.064 0.000 0.808 39 K CB 2.933 35.401 32.500 -0.052 0.000 1.189 39 K HN -0.261 nan 8.250 nan 0.000 0.428 40 V N 2.436 122.320 119.914 -0.050 0.000 2.732 40 V HA 0.043 4.163 4.120 -0.000 0.000 0.297 40 V C 0.503 176.570 176.094 -0.046 0.000 1.060 40 V CA -0.301 61.972 62.300 -0.044 0.000 1.038 40 V CB 0.725 32.536 31.823 -0.020 0.000 1.003 40 V HN 0.921 nan 8.190 nan 0.000 0.481 41 N N 1.481 120.152 118.700 -0.049 0.000 2.707 41 N HA -0.182 4.558 4.740 -0.000 0.000 0.253 41 N C 0.295 175.771 175.510 -0.056 0.000 0.998 41 N CA 0.452 53.472 53.050 -0.050 0.000 0.751 41 N CB -0.308 38.156 38.487 -0.039 0.000 0.920 41 N HN 0.700 nan 8.380 nan 0.000 0.539 42 S N 0.114 115.777 115.700 -0.062 0.000 2.572 42 S HA 0.406 4.876 4.470 -0.000 0.000 0.279 42 S C 0.026 174.582 174.600 -0.073 0.000 1.341 42 S CA -0.246 57.918 58.200 -0.061 0.000 1.043 42 S CB 0.949 64.116 63.200 -0.056 0.000 0.887 42 S HN 0.181 nan 8.310 nan 0.000 0.516 43 V N 3.195 123.063 119.914 -0.075 0.000 2.711 43 V HA 0.717 4.837 4.120 -0.000 0.000 0.304 43 V C 0.304 176.348 176.094 -0.084 0.000 1.097 43 V CA -0.361 61.879 62.300 -0.101 0.000 0.906 43 V CB 1.785 33.542 31.823 -0.109 0.000 1.015 43 V HN 1.055 nan 8.190 nan 0.000 0.427 44 G N 4.209 112.950 108.800 -0.097 0.000 2.662 44 G HA2 0.827 4.787 3.960 -0.000 0.000 0.302 44 G HA3 0.827 4.787 3.960 -0.000 0.000 0.302 44 G C -1.249 173.610 174.900 -0.068 0.000 1.389 44 G CA -0.764 44.301 45.100 -0.058 0.000 0.998 44 G HN 0.586 nan 8.290 nan 0.000 0.502 45 R N 0.190 120.674 120.500 -0.026 0.000 2.774 45 R HA 0.765 5.105 4.340 -0.000 0.000 0.272 45 R C -1.784 174.517 176.300 0.002 0.000 1.000 45 R CA -0.928 55.172 56.100 0.001 0.000 0.906 45 R CB 2.752 33.057 30.300 0.009 0.000 1.227 45 R HN 0.448 nan 8.270 nan 0.000 0.468 46 V N 3.074 122.980 119.914 -0.014 0.000 2.789 46 V HA 0.657 4.777 4.120 -0.000 0.000 0.311 46 V C -1.495 174.495 176.094 -0.173 0.000 1.073 46 V CA -0.742 61.453 62.300 -0.174 0.000 0.921 46 V CB 2.156 33.831 31.823 -0.246 0.000 1.009 46 V HN 0.554 nan 8.190 nan 0.000 0.426 47 L N 5.010 126.093 121.223 -0.234 0.000 2.445 47 L HA 0.467 4.807 4.340 -0.000 0.000 0.262 47 L C -1.401 175.423 176.870 -0.077 0.000 0.974 47 L CA -0.858 53.885 54.840 -0.162 0.000 0.822 47 L CB 2.203 44.153 42.059 -0.183 0.000 1.339 47 L HN 0.708 nan 8.230 nan 0.000 0.409 48 Y N 1.816 122.079 120.300 -0.062 0.000 2.605 48 Y HA 0.132 4.682 4.550 -0.000 0.000 0.336 48 Y C 1.154 176.952 175.900 -0.170 0.000 1.111 48 Y CA 0.263 58.267 58.100 -0.159 0.000 1.422 48 Y CB 1.399 39.694 38.460 -0.274 0.000 1.193 48 Y HN 0.740 nan 8.280 nan 0.000 0.526 49 A N 6.670 129.197 122.820 -0.488 0.000 1.958 49 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 49 A C 1.426 178.782 177.584 -0.380 0.000 1.178 49 A CA 1.429 53.234 52.037 -0.388 0.000 0.642 49 A CB -0.552 18.243 19.000 -0.342 0.000 0.816 49 A HN 0.802 nan 8.150 nan 0.000 0.453 50 M N 1.084 120.309 119.600 -0.626 0.000 2.146 50 M HA 0.276 4.756 4.480 -0.000 0.000 0.352 50 M C -2.734 173.526 176.300 -0.066 0.000 1.343 50 M CA -2.095 53.013 55.300 -0.319 0.000 1.115 50 M CB 0.822 33.237 32.600 -0.309 0.000 1.657 50 M HN -0.077 nan 8.290 nan 0.000 0.471 51 P HA 0.142 nan 4.420 nan 0.000 0.271 51 P C -1.232 176.123 177.300 0.091 0.000 1.216 51 P CA -0.357 62.753 63.100 0.018 0.000 0.771 51 P CB 0.807 32.490 31.700 -0.029 0.000 0.864 52 V N 4.401 124.411 119.914 0.160 0.000 2.427 52 V HA 0.331 4.451 4.120 -0.000 0.000 0.286 52 V C 0.746 176.941 176.094 0.168 0.000 1.034 52 V CA -0.632 61.801 62.300 0.221 0.000 0.893 52 V CB 1.307 33.358 31.823 0.380 0.000 0.982 52 V HN 0.446 nan 8.190 nan 0.000 0.452 53 R N 4.435 125.014 120.500 0.131 0.000 2.248 53 R HA 0.289 4.629 4.340 -0.000 0.000 0.337 53 R C 0.973 177.363 176.300 0.151 0.000 1.106 53 R CA -0.185 55.956 56.100 0.068 0.000 0.959 53 R CB 0.277 30.596 30.300 0.030 0.000 1.075 53 R HN 0.886 nan 8.270 nan 0.000 0.480 54 I N 2.433 123.112 120.570 0.182 0.000 3.226 54 I HA 0.264 4.434 4.170 -0.000 0.000 0.277 54 I C 0.081 176.445 176.117 0.412 0.000 1.243 54 I CA -0.304 61.194 61.300 0.331 0.000 1.459 54 I CB 0.026 38.260 38.000 0.390 0.000 1.093 54 I HN 0.383 nan 8.210 nan 0.000 0.453 55 W N 0.575 121.945 121.300 0.117 0.000 3.066 55 W HA 0.640 5.300 4.660 -0.000 0.000 0.330 55 W C -1.735 174.829 176.519 0.074 0.000 1.253 55 W CA -1.209 56.196 57.345 0.099 0.000 1.187 55 W CB 0.771 30.287 29.460 0.093 0.000 1.434 55 W HN -0.202 nan 8.180 nan 0.000 0.572 56 S N 0.778 116.689 115.700 0.351 0.000 2.478 56 S HA 0.360 4.830 4.470 -0.000 0.000 0.312 56 S C 0.817 175.575 174.600 0.263 0.000 1.094 56 S CA 0.151 58.426 58.200 0.126 0.000 1.081 56 S CB 1.517 64.786 63.200 0.116 0.000 1.007 56 S HN 0.602 nan 8.310 nan 0.000 0.475 57 S N 4.021 119.746 115.700 0.042 0.000 2.522 57 S HA 0.097 4.567 4.470 -0.000 0.000 0.227 57 S C 1.658 176.339 174.600 0.134 0.000 0.986 57 S CA 0.428 58.737 58.200 0.181 0.000 0.929 57 S CB -0.251 62.970 63.200 0.035 0.000 0.769 57 S HN 0.851 nan 8.310 nan 0.000 0.529 58 A N 2.197 125.068 122.820 0.086 0.000 1.911 58 A HA 0.104 4.424 4.320 -0.000 0.000 0.212 58 A C 2.445 180.079 177.584 0.083 0.000 1.189 58 A CA 1.495 53.573 52.037 0.068 0.000 0.639 58 A CB -0.995 18.029 19.000 0.040 0.000 0.839 58 A HN 0.677 nan 8.150 nan 0.000 0.449 59 T N -5.669 108.946 114.554 0.103 0.000 3.023 59 T HA 0.416 4.766 4.350 -0.000 0.000 0.249 59 T C 1.496 176.267 174.700 0.118 0.000 1.050 59 T CA 1.211 63.369 62.100 0.097 0.000 1.088 59 T CB 0.331 69.252 68.868 0.088 0.000 0.946 59 T HN 1.696 nan 8.240 nan 0.000 0.480 60 G N 1.669 110.578 108.800 0.181 0.000 2.176 60 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.253 60 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.253 60 G C -0.075 174.926 174.900 0.168 0.000 0.979 60 G CA -0.005 45.203 45.100 0.181 0.000 0.641 60 G HN 0.702 nan 8.290 nan 0.000 0.530 61 N N -0.404 118.401 118.700 0.174 0.000 2.479 61 N HA 0.430 5.170 4.740 -0.000 0.000 0.257 61 N C -0.210 175.438 175.510 0.231 0.000 1.232 61 N CA 0.209 53.353 53.050 0.158 0.000 0.920 61 N CB 1.288 39.853 38.487 0.130 0.000 1.105 61 N HN 0.111 nan 8.380 nan 0.000 0.444 62 V N 1.019 121.054 119.914 0.201 0.000 2.735 62 V HA 0.562 4.682 4.120 -0.000 0.000 0.310 62 V C 0.030 176.276 176.094 0.254 0.000 1.061 62 V CA -0.912 61.551 62.300 0.271 0.000 0.913 62 V CB 1.604 33.566 31.823 0.232 0.000 1.005 62 V HN 0.776 nan 8.190 nan 0.000 0.428 63 A N 2.964 125.976 122.820 0.319 0.000 2.304 63 A HA 0.748 5.068 4.320 -0.000 0.000 0.271 63 A C 0.299 178.086 177.584 0.339 0.000 1.091 63 A CA -0.131 52.083 52.037 0.295 0.000 0.812 63 A CB 0.607 19.802 19.000 0.326 0.000 1.056 63 A HN 0.751 nan 8.150 nan 0.000 0.489 64 S N -0.481 115.348 115.700 0.216 0.000 2.578 64 S HA 0.842 5.312 4.470 -0.000 0.000 0.301 64 S C -0.897 173.802 174.600 0.164 0.000 1.091 64 S CA -0.264 58.003 58.200 0.112 0.000 1.032 64 S CB 0.934 64.119 63.200 -0.024 0.000 1.064 64 S HN 0.924 nan 8.310 nan 0.000 0.508 65 F N 0.550 120.535 119.950 0.058 0.000 2.668 65 F HA 0.837 5.364 4.527 -0.000 0.000 0.309 65 F C -1.894 173.812 175.800 -0.157 0.000 1.117 65 F CA -1.453 56.447 58.000 -0.166 0.000 0.951 65 F CB 0.843 39.651 39.000 -0.321 0.000 1.323 65 F HN 0.400 nan 8.300 nan 0.000 0.451 66 L N 1.999 123.225 121.223 0.005 0.000 2.409 66 L HA 0.841 5.181 4.340 -0.000 0.000 0.272 66 L C -1.061 175.756 176.870 -0.087 0.000 0.980 66 L CA 0.064 54.900 54.840 -0.006 0.000 0.826 66 L CB 1.929 43.940 42.059 -0.080 0.000 1.268 66 L HN 1.070 nan 8.230 nan 0.000 0.407 67 T N 2.877 117.484 114.554 0.089 0.000 2.933 67 T HA 0.822 5.172 4.350 -0.000 0.000 0.305 67 T C -1.261 173.538 174.700 0.165 0.000 1.092 67 T CA -0.265 61.913 62.100 0.130 0.000 1.008 67 T CB 1.227 70.316 68.868 0.368 0.000 1.102 67 T HN 0.709 nan 8.240 nan 0.000 0.469 68 S N 2.696 118.523 115.700 0.212 0.000 2.548 68 S HA 0.944 5.414 4.470 -0.000 0.000 0.286 68 S C -1.486 173.322 174.600 0.346 0.000 1.098 68 S CA -0.702 57.545 58.200 0.079 0.000 0.930 68 S CB 1.089 64.302 63.200 0.021 0.000 1.070 68 S HN 0.743 nan 8.310 nan 0.000 0.480 69 F N -0.990 119.074 119.950 0.191 0.000 2.693 69 F HA 0.820 5.347 4.527 -0.000 0.000 0.309 69 F C -0.695 175.126 175.800 0.035 0.000 1.129 69 F CA -1.062 57.055 58.000 0.194 0.000 0.948 69 F CB 0.891 39.996 39.000 0.174 0.000 1.315 69 F HN 0.491 nan 8.300 nan 0.000 0.447 70 S N 1.498 117.353 115.700 0.259 0.000 2.526 70 S HA 0.905 5.375 4.470 -0.000 0.000 0.293 70 S C -1.172 173.503 174.600 0.125 0.000 1.092 70 S CA -0.575 57.652 58.200 0.045 0.000 0.980 70 S CB 1.907 65.106 63.200 -0.002 0.000 1.048 70 S HN 1.189 nan 8.310 nan 0.000 0.483 71 F N -0.799 119.161 119.950 0.017 0.000 2.675 71 F HA 0.886 5.413 4.527 -0.000 0.000 0.324 71 F C -0.687 175.120 175.800 0.012 0.000 1.106 71 F CA -1.156 56.828 58.000 -0.027 0.000 0.970 71 F CB 1.265 40.206 39.000 -0.099 0.000 1.385 71 F HN 0.744 nan 8.300 nan 0.000 0.489 72 E N 1.607 122.063 120.200 0.426 0.000 2.291 72 E HA 0.464 4.814 4.350 -0.000 0.000 0.276 72 E C -1.978 174.786 176.600 0.274 0.000 0.896 72 E CA -0.770 55.799 56.400 0.281 0.000 0.774 72 E CB 2.022 31.798 29.700 0.126 0.000 1.227 72 E HN 0.821 nan 8.360 nan 0.000 0.413 73 M N 3.500 123.253 119.600 0.255 0.000 2.393 73 M HA 0.440 4.920 4.480 -0.000 0.000 0.316 73 M C -0.834 175.498 176.300 0.052 0.000 1.087 73 M CA -0.676 54.694 55.300 0.117 0.000 0.937 73 M CB 2.242 34.940 32.600 0.163 0.000 1.668 73 M HN 0.277 nan 8.290 nan 0.000 0.438 74 K N 1.793 122.182 120.400 -0.017 0.000 2.501 74 K HA 0.362 4.682 4.320 -0.000 0.000 0.252 74 K C -1.462 175.122 176.600 -0.027 0.000 0.934 74 K CA -0.688 55.593 56.287 -0.009 0.000 0.797 74 K CB 1.743 34.245 32.500 0.003 0.000 1.270 74 K HN 0.501 nan 8.250 nan 0.000 0.431 75 D N 2.541 122.939 120.400 -0.003 0.000 2.354 75 D HA 0.255 4.894 4.640 -0.000 0.000 0.238 75 D C 0.220 176.534 176.300 0.022 0.000 1.250 75 D CA 0.406 54.414 54.000 0.013 0.000 0.911 75 D CB 0.432 41.247 40.800 0.025 0.000 1.163 75 D HN 0.552 nan 8.370 nan 0.000 0.456 76 I N -4.322 116.281 120.570 0.055 0.000 2.908 76 I HA 0.420 4.590 4.170 -0.000 0.000 0.300 76 I C -1.308 174.885 176.117 0.126 0.000 1.385 76 I CA -1.228 60.120 61.300 0.081 0.000 1.004 76 I CB 1.969 40.020 38.000 0.085 0.000 1.309 76 I HN -0.015 nan 8.210 nan 0.000 0.449 77 K N 2.795 123.256 120.400 0.103 0.000 2.218 77 K HA 0.371 4.691 4.320 -0.000 0.000 0.276 77 K C -0.963 175.688 176.600 0.083 0.000 1.022 77 K CA -0.458 55.862 56.287 0.055 0.000 0.946 77 K CB 0.748 33.258 32.500 0.016 0.000 1.000 77 K HN 0.524 nan 8.250 nan 0.000 0.468 78 D N 2.969 123.221 120.400 -0.245 0.000 2.963 78 D HA 0.121 4.761 4.640 -0.000 0.000 0.361 78 D C -0.880 175.187 176.300 -0.387 0.000 1.317 78 D CA -0.076 53.772 54.000 -0.254 0.000 0.832 78 D CB 0.314 40.956 40.800 -0.264 0.000 1.135 78 D HN 0.386 nan 8.370 nan 0.000 0.476 79 Y N 0.129 120.434 120.300 0.010 0.000 2.567 79 Y HA 0.251 4.801 4.550 -0.000 0.000 0.333 79 Y C 0.983 176.898 175.900 0.026 0.000 1.106 79 Y CA -1.140 56.968 58.100 0.013 0.000 1.157 79 Y CB 1.133 39.595 38.460 0.004 0.000 1.277 79 Y HN -0.171 nan 8.280 nan 0.000 0.490 80 D N 2.223 122.747 120.400 0.206 0.000 2.382 80 D HA 0.144 4.784 4.640 -0.000 0.000 0.245 80 D C -2.498 173.896 176.300 0.158 0.000 1.120 80 D CA -1.422 52.681 54.000 0.172 0.000 0.890 80 D CB 0.922 41.850 40.800 0.212 0.000 1.201 80 D HN 0.170 nan 8.370 nan 0.000 0.433 81 P HA 0.210 nan 4.420 nan 0.000 0.264 81 P C -1.086 176.303 177.300 0.149 0.000 1.537 81 P CA 0.207 63.371 63.100 0.106 0.000 1.189 81 P CB 0.268 32.020 31.700 0.087 0.000 1.687 82 A N 2.398 125.291 122.820 0.123 0.000 2.594 82 A HA 0.465 4.785 4.320 -0.000 0.000 0.291 82 A C 0.210 177.913 177.584 0.199 0.000 1.105 82 A CA -0.465 51.666 52.037 0.157 0.000 0.694 82 A CB 1.169 20.198 19.000 0.048 0.000 1.291 82 A HN 0.240 nan 8.150 nan 0.000 0.410 83 D N -0.394 120.143 120.400 0.230 0.000 2.423 83 D HA 0.393 5.033 4.640 -0.000 0.000 0.208 83 D C 0.774 177.188 176.300 0.189 0.000 1.068 83 D CA 1.544 55.637 54.000 0.156 0.000 0.860 83 D CB 1.173 42.000 40.800 0.044 0.000 0.992 83 D HN 1.175 nan 8.370 nan 0.000 0.504 84 G N 0.579 109.519 108.800 0.233 0.000 2.359 84 G HA2 0.107 4.067 3.960 -0.000 0.000 0.303 84 G HA3 0.107 4.067 3.960 -0.000 0.000 0.303 84 G C -1.640 173.205 174.900 -0.091 0.000 1.293 84 G CA -0.918 44.274 45.100 0.153 0.000 0.964 84 G HN 0.029 nan 8.290 nan 0.000 0.531 85 I N 0.264 120.817 120.570 -0.029 0.000 2.646 85 I HA 0.714 4.884 4.170 -0.000 0.000 0.299 85 I C -0.371 175.786 176.117 0.067 0.000 1.036 85 I CA -1.001 60.242 61.300 -0.095 0.000 1.074 85 I CB 2.271 40.125 38.000 -0.242 0.000 1.258 85 I HN 0.613 nan 8.210 nan 0.000 0.430 86 I N 5.088 125.689 120.570 0.051 0.000 2.499 86 I HA 0.366 4.536 4.170 -0.000 0.000 0.288 86 I C -1.468 174.799 176.117 0.249 0.000 1.048 86 I CA -0.677 60.694 61.300 0.119 0.000 1.062 86 I CB 1.817 39.768 38.000 -0.082 0.000 1.238 86 I HN 0.467 nan 8.210 nan 0.000 0.426 87 F N 10.153 130.215 119.950 0.186 0.000 2.424 87 F HA 0.579 5.106 4.527 -0.000 0.000 0.356 87 F C -1.183 174.679 175.800 0.103 0.000 1.110 87 F CA -0.746 57.219 58.000 -0.058 0.000 1.161 87 F CB 0.526 39.538 39.000 0.021 0.000 1.115 87 F HN 0.306 nan 8.300 nan 0.000 0.507 88 F N 5.595 125.066 119.950 -0.797 0.000 2.620 88 F HA 0.836 5.363 4.527 -0.000 0.000 0.320 88 F C -1.802 173.575 175.800 -0.704 0.000 1.069 88 F CA -2.383 55.248 58.000 -0.615 0.000 0.953 88 F CB 0.964 39.778 39.000 -0.310 0.000 1.322 88 F HN 0.243 nan 8.300 nan 0.000 0.479 89 I N 1.927 122.181 120.570 -0.526 0.000 2.498 89 I HA 0.832 5.002 4.170 -0.000 0.000 0.290 89 I C -0.472 175.422 176.117 -0.372 0.000 1.032 89 I CA -0.921 59.927 61.300 -0.752 0.000 1.073 89 I CB 1.547 39.092 38.000 -0.758 0.000 1.251 89 I HN 1.047 nan 8.210 nan 0.000 0.426 90 A N 6.407 128.974 122.820 -0.422 0.000 2.588 90 A HA 0.861 5.180 4.320 -0.000 0.000 0.290 90 A C -2.999 174.416 177.584 -0.282 0.000 1.136 90 A CA -1.612 50.282 52.037 -0.238 0.000 0.681 90 A CB 1.425 20.439 19.000 0.025 0.000 1.282 90 A HN 0.389 nan 8.150 nan 0.000 0.421 91 P HA 0.052 nan 4.420 nan 0.000 0.265 91 P C 0.595 177.810 177.300 -0.142 0.000 1.187 91 P CA 0.441 63.417 63.100 -0.207 0.000 0.766 91 P CB 0.387 31.983 31.700 -0.174 0.000 0.820 92 E N 2.292 122.422 120.200 -0.117 0.000 2.331 92 E HA -0.243 4.107 4.350 -0.000 0.000 0.199 92 E C 0.394 176.948 176.600 -0.076 0.000 1.008 92 E CA 1.276 57.616 56.400 -0.100 0.000 0.843 92 E CB -0.524 29.127 29.700 -0.082 0.000 0.761 92 E HN 0.505 nan 8.360 nan 0.000 0.507 93 D N 1.014 121.379 120.400 -0.058 0.000 2.340 93 D HA -0.030 4.610 4.640 -0.000 0.000 0.217 93 D C 0.397 176.682 176.300 -0.026 0.000 1.081 93 D CA -0.124 53.853 54.000 -0.037 0.000 0.842 93 D CB -0.103 40.684 40.800 -0.023 0.000 0.934 93 D HN -0.047 nan 8.370 nan 0.000 0.511 94 T N 0.825 115.362 114.554 -0.030 0.000 2.939 94 T HA 0.003 4.353 4.350 -0.000 0.000 0.312 94 T C -0.207 174.494 174.700 0.002 0.000 1.064 94 T CA 0.510 62.611 62.100 0.002 0.000 1.136 94 T CB 0.546 69.440 68.868 0.043 0.000 1.035 94 T HN 0.077 nan 8.240 nan 0.000 0.538 95 Q N 2.782 122.580 119.800 -0.004 0.000 2.511 95 Q HA 0.406 4.746 4.340 -0.000 0.000 0.289 95 Q C -0.308 175.663 176.000 -0.048 0.000 1.021 95 Q CA -0.795 54.996 55.803 -0.019 0.000 0.785 95 Q CB 1.771 30.498 28.738 -0.019 0.000 1.472 95 Q HN 0.726 nan 8.270 nan 0.000 0.411 96 I N 2.874 123.408 120.570 -0.061 0.000 2.668 96 I HA 0.011 4.181 4.170 -0.000 0.000 0.285 96 I C -1.840 174.229 176.117 -0.079 0.000 1.168 96 I CA -1.176 60.066 61.300 -0.097 0.000 1.424 96 I CB 0.000 37.949 38.000 -0.086 0.000 1.377 96 I HN 0.168 nan 8.210 nan 0.000 0.560 97 P HA -0.037 nan 4.420 nan 0.000 0.261 97 P C -0.465 176.805 177.300 -0.049 0.000 1.173 97 P CA -0.065 62.995 63.100 -0.066 0.000 0.760 97 P CB 0.444 32.095 31.700 -0.081 0.000 0.783 98 A N 3.834 126.635 122.820 -0.031 0.000 2.546 98 A HA 0.402 4.722 4.320 -0.000 0.000 0.243 98 A C 1.479 179.049 177.584 -0.023 0.000 1.063 98 A CA 0.494 52.517 52.037 -0.024 0.000 0.757 98 A CB -1.092 17.899 19.000 -0.015 0.000 0.991 98 A HN 0.924 nan 8.150 nan 0.000 0.503 99 G N 1.934 110.720 108.800 -0.023 0.000 2.305 99 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.287 99 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.287 99 G C 0.470 175.355 174.900 -0.025 0.000 1.036 99 G CA 0.702 45.789 45.100 -0.021 0.000 0.887 99 G HN 1.789 nan 8.290 nan 0.000 0.505 100 S N -0.806 114.871 115.700 -0.037 0.000 2.549 100 S HA 0.350 4.820 4.470 -0.000 0.000 0.286 100 S C 1.866 176.442 174.600 -0.040 0.000 1.314 100 S CA 0.108 58.279 58.200 -0.048 0.000 1.062 100 S CB 0.120 63.275 63.200 -0.074 0.000 0.865 100 S HN 1.077 nan 8.310 nan 0.000 0.498 101 I N 2.746 123.298 120.570 -0.030 0.000 3.793 101 I HA 0.395 4.565 4.170 -0.000 0.000 0.315 101 I C 1.289 177.387 176.117 -0.033 0.000 1.275 101 I CA 0.019 61.306 61.300 -0.021 0.000 1.214 101 I CB -1.099 36.902 38.000 0.000 0.000 1.018 101 I HN 0.844 nan 8.210 nan 0.000 0.439 102 G N 1.947 110.715 108.800 -0.054 0.000 2.583 102 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.292 102 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.292 102 G C 0.772 175.643 174.900 -0.049 0.000 1.203 102 G CA 0.510 45.565 45.100 -0.074 0.000 0.987 102 G HN 1.448 nan 8.290 nan 0.000 0.554 103 G N -1.194 107.575 108.800 -0.053 0.000 2.596 103 G HA2 0.142 4.102 3.960 -0.000 0.000 0.295 103 G HA3 0.142 4.102 3.960 -0.000 0.000 0.295 103 G C 1.930 176.834 174.900 0.006 0.000 1.240 103 G CA 2.215 47.293 45.100 -0.037 0.000 0.985 103 G HN 2.473 nan 8.290 nan 0.000 0.555 104 G N -0.352 108.513 108.800 0.108 0.000 2.586 104 G HA2 0.183 4.143 3.960 -0.000 0.000 0.215 104 G HA3 0.183 4.143 3.960 -0.000 0.000 0.215 104 G C 1.763 176.713 174.900 0.083 0.000 1.128 104 G CA 2.235 47.472 45.100 0.230 0.000 0.774 104 G HN 1.900 nan 8.290 nan 0.000 0.543 105 T N -1.289 113.261 114.554 -0.008 0.000 3.113 105 T HA 0.152 4.502 4.350 -0.000 0.000 0.256 105 T C 1.602 176.153 174.700 -0.248 0.000 1.131 105 T CA 0.328 62.317 62.100 -0.185 0.000 1.074 105 T CB -0.260 68.531 68.868 -0.128 0.000 0.944 105 T HN 0.417 nan 8.240 nan 0.000 0.516 106 L N 0.197 121.304 121.223 -0.193 0.000 4.312 106 L HA -0.267 4.073 4.340 -0.000 0.000 0.427 106 L C 1.474 178.136 176.870 -0.347 0.000 1.149 106 L CA 0.556 55.245 54.840 -0.252 0.000 0.978 106 L CB -2.460 39.445 42.059 -0.256 0.000 1.963 106 L HN 0.707 nan 8.230 nan 0.000 0.970 107 G N -0.834 107.779 108.800 -0.312 0.000 2.143 107 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.248 107 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.248 107 G C 0.530 175.145 174.900 -0.475 0.000 0.991 107 G CA 0.717 45.618 45.100 -0.333 0.000 0.689 107 G HN 1.062 nan 8.290 nan 0.000 0.522 108 V N -3.029 116.525 119.914 -0.601 0.000 3.485 108 V HA 0.645 4.765 4.120 -0.000 0.000 0.280 108 V C 0.917 176.636 176.094 -0.624 0.000 1.495 108 V CA 1.267 63.061 62.300 -0.843 0.000 1.018 108 V CB 0.335 31.233 31.823 -1.541 0.000 0.818 108 V HN 1.399 nan 8.190 nan 0.000 0.436 109 S N 1.321 116.783 115.700 -0.397 0.000 2.715 109 S HA 0.704 5.174 4.470 -0.000 0.000 0.307 109 S C -0.622 173.917 174.600 -0.102 0.000 1.119 109 S CA -0.028 58.076 58.200 -0.160 0.000 0.937 109 S CB 2.046 65.180 63.200 -0.110 0.000 1.150 109 S HN 0.569 nan 8.310 nan 0.000 0.521 110 D N -0.245 120.136 120.400 -0.031 0.000 2.506 110 D HA 0.322 4.962 4.640 -0.000 0.000 0.272 110 D C 1.116 177.436 176.300 0.032 0.000 1.214 110 D CA -0.475 53.523 54.000 -0.004 0.000 1.067 110 D CB -0.716 40.093 40.800 0.016 0.000 1.117 110 D HN 0.408 nan 8.370 nan 0.000 0.578 111 T N -0.594 113.995 114.554 0.058 0.000 2.737 111 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 111 T C 1.414 176.237 174.700 0.205 0.000 1.040 111 T CA 1.224 63.393 62.100 0.115 0.000 1.142 111 T CB -0.141 68.769 68.868 0.070 0.000 0.861 111 T HN 0.339 nan 8.240 nan 0.000 0.456 112 K N 0.403 120.894 120.400 0.153 0.000 2.439 112 K HA 0.130 4.450 4.320 -0.000 0.000 0.197 112 K C 1.614 178.376 176.600 0.270 0.000 1.041 112 K CA 0.703 57.106 56.287 0.193 0.000 0.970 112 K CB -0.289 32.273 32.500 0.104 0.000 0.773 112 K HN 0.528 nan 8.250 nan 0.000 0.479 113 G N 0.632 109.503 108.800 0.118 0.000 2.130 113 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 113 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 113 G C 0.023 174.885 174.900 -0.062 0.000 0.999 113 G CA 0.127 45.111 45.100 -0.192 0.000 0.686 113 G HN 0.547 nan 8.290 nan 0.000 0.515 114 A N -0.856 121.977 122.820 0.022 0.000 2.356 114 A HA 1.120 5.440 4.320 -0.000 0.000 0.323 114 A C 0.552 178.220 177.584 0.140 0.000 1.119 114 A CA 0.181 52.258 52.037 0.066 0.000 0.790 114 A CB 1.988 21.008 19.000 0.034 0.000 1.273 114 A HN 2.063 nan 8.150 nan 0.000 0.452 115 G N -0.814 108.122 108.800 0.227 0.000 2.495 115 G HA2 0.458 4.418 3.960 -0.000 0.000 0.294 115 G HA3 0.458 4.418 3.960 -0.000 0.000 0.294 115 G C -1.630 173.464 174.900 0.324 0.000 1.397 115 G CA -0.658 44.638 45.100 0.327 0.000 0.790 115 G HN 0.979 nan 8.290 nan 0.000 0.486 116 H N -0.079 119.141 119.070 0.250 0.000 2.690 116 H HA 0.606 5.162 4.556 -0.000 0.000 0.280 116 H C -0.808 174.670 175.328 0.249 0.000 1.138 116 H CA -0.791 55.329 56.048 0.119 0.000 1.241 116 H CB 0.087 29.892 29.762 0.071 0.000 1.394 116 H HN 0.564 nan 8.280 nan 0.000 0.489 117 F N 1.734 121.744 119.950 0.101 0.000 2.769 117 F HA 0.439 4.966 4.527 -0.000 0.000 0.313 117 F C -2.530 173.264 175.800 -0.009 0.000 1.146 117 F CA -1.126 56.871 58.000 -0.004 0.000 0.934 117 F CB 0.377 39.390 39.000 0.022 0.000 1.283 117 F HN 0.000 nan 8.300 nan 0.000 0.443 118 V N 1.350 121.250 119.914 -0.024 0.000 2.604 118 V HA 0.999 5.119 4.120 -0.000 0.000 0.305 118 V C 0.023 176.170 176.094 0.087 0.000 1.043 118 V CA 0.054 62.303 62.300 -0.085 0.000 0.888 118 V CB 1.336 33.103 31.823 -0.092 0.000 0.995 118 V HN 1.416 nan 8.190 nan 0.000 0.429 119 G N 2.297 111.170 108.800 0.122 0.000 2.608 119 G HA2 0.600 4.560 3.960 -0.000 0.000 0.291 119 G HA3 0.600 4.560 3.960 -0.000 0.000 0.291 119 G C -2.058 172.935 174.900 0.155 0.000 1.425 119 G CA -0.478 44.711 45.100 0.148 0.000 0.787 119 G HN 0.530 nan 8.290 nan 0.000 0.484 120 V N 1.260 121.299 119.914 0.207 0.000 2.376 120 V HA 0.445 4.565 4.120 -0.000 0.000 0.287 120 V C -0.080 175.968 176.094 -0.076 0.000 1.015 120 V CA -0.700 61.666 62.300 0.109 0.000 0.834 120 V CB 0.946 32.950 31.823 0.303 0.000 1.001 120 V HN 0.923 nan 8.190 nan 0.000 0.428 121 E N 4.002 124.058 120.200 -0.239 0.000 2.248 121 E HA 0.655 5.005 4.350 -0.000 0.000 0.272 121 E C -1.524 174.684 176.600 -0.655 0.000 1.008 121 E CA -0.704 55.535 56.400 -0.269 0.000 0.856 121 E CB 1.636 31.274 29.700 -0.102 0.000 1.120 121 E HN 0.423 nan 8.360 nan 0.000 0.397 122 F N 1.427 121.335 119.950 -0.070 0.000 2.451 122 F HA 0.223 4.750 4.527 -0.000 0.000 0.367 122 F C -0.277 175.531 175.800 0.014 0.000 1.100 122 F CA -0.913 57.033 58.000 -0.089 0.000 1.171 122 F CB 1.091 39.963 39.000 -0.214 0.000 1.405 122 F HN 0.423 nan 8.300 nan 0.000 0.482 123 D N 1.598 121.979 120.400 -0.032 0.000 2.295 123 D HA 0.135 4.775 4.640 -0.000 0.000 0.248 123 D C 0.917 177.248 176.300 0.051 0.000 1.154 123 D CA 0.229 54.163 54.000 -0.110 0.000 0.857 123 D CB 1.482 41.931 40.800 -0.584 0.000 1.117 123 D HN 0.530 nan 8.370 nan 0.000 0.468 124 T N 0.988 115.654 114.554 0.186 0.000 3.174 124 T HA 0.184 4.534 4.350 -0.000 0.000 0.269 124 T C -0.139 174.722 174.700 0.268 0.000 1.017 124 T CA -0.465 61.768 62.100 0.222 0.000 0.899 124 T CB -0.288 68.713 68.868 0.223 0.000 1.077 124 T HN 0.324 nan 8.240 nan 0.000 0.552 125 Y N 0.630 121.018 120.300 0.146 0.000 2.482 125 Y HA 0.550 5.100 4.550 -0.000 0.000 0.334 125 Y C -0.912 175.102 175.900 0.190 0.000 1.091 125 Y CA -1.210 56.978 58.100 0.147 0.000 1.027 125 Y CB 2.179 40.712 38.460 0.123 0.000 1.306 125 Y HN 0.028 nan 8.280 nan 0.000 0.446 126 S N 4.698 120.231 115.700 -0.279 0.000 2.485 126 S HA 0.321 4.791 4.470 -0.000 0.000 0.312 126 S C -1.058 173.579 174.600 0.062 0.000 1.102 126 S CA -0.475 57.702 58.200 -0.039 0.000 1.066 126 S CB -0.937 62.194 63.200 -0.114 0.000 1.102 126 S HN 0.645 nan 8.310 nan 0.000 0.519 127 N N 2.661 121.523 118.700 0.270 0.000 2.406 127 N HA 0.133 4.873 4.740 -0.000 0.000 0.251 127 N C 1.152 176.701 175.510 0.066 0.000 1.069 127 N CA -0.222 52.955 53.050 0.210 0.000 0.947 127 N CB 1.373 40.006 38.487 0.244 0.000 1.111 127 N HN 0.598 nan 8.380 nan 0.000 0.497 128 S N 1.565 117.270 115.700 0.008 0.000 2.447 128 S HA -0.187 4.283 4.470 -0.000 0.000 0.233 128 S C 1.433 175.992 174.600 -0.070 0.000 1.006 128 S CA 0.596 58.785 58.200 -0.019 0.000 0.957 128 S CB -0.171 63.018 63.200 -0.019 0.000 0.773 128 S HN 0.701 nan 8.310 nan 0.000 0.507 129 E N 0.473 120.551 120.200 -0.203 0.000 2.418 129 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 129 E C 0.080 176.511 176.600 -0.283 0.000 1.026 129 E CA 0.738 56.949 56.400 -0.315 0.000 0.862 129 E CB -0.439 28.953 29.700 -0.513 0.000 0.799 129 E HN 0.746 nan 8.360 nan 0.000 0.518 130 Y N 0.788 121.122 120.300 0.057 0.000 2.682 130 Y HA 0.313 4.863 4.550 -0.000 0.000 0.251 130 Y C 0.081 176.007 175.900 0.045 0.000 1.172 130 Y CA -1.371 56.763 58.100 0.056 0.000 1.186 130 Y CB -0.153 38.354 38.460 0.078 0.000 1.216 130 Y HN -0.099 nan 8.280 nan 0.000 0.540 131 N N 1.042 119.817 118.700 0.126 0.000 2.708 131 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 131 N C -0.938 174.601 175.510 0.047 0.000 1.097 131 N CA 1.096 54.187 53.050 0.067 0.000 0.710 131 N CB -0.722 37.800 38.487 0.058 0.000 1.032 131 N HN 0.398 nan 8.380 nan 0.000 0.551 132 D N 0.992 121.435 120.400 0.072 0.000 2.400 132 D HA 0.152 4.792 4.640 -0.000 0.000 0.238 132 D C -1.531 174.698 176.300 -0.118 0.000 1.157 132 D CA -0.441 53.554 54.000 -0.008 0.000 0.889 132 D CB 0.487 41.365 40.800 0.131 0.000 1.199 132 D HN 0.195 nan 8.370 nan 0.000 0.436 133 P HA 0.105 nan 4.420 nan 0.000 0.274 133 P C -1.963 175.269 177.300 -0.113 0.000 1.246 133 P CA -1.056 61.919 63.100 -0.209 0.000 0.795 133 P CB 0.321 31.850 31.700 -0.284 0.000 1.006 134 P HA -0.101 nan 4.420 nan 0.000 0.221 134 P C 0.680 177.982 177.300 0.004 0.000 1.145 134 P CA 1.513 64.597 63.100 -0.027 0.000 0.795 134 P CB -0.048 31.640 31.700 -0.020 0.000 0.775 135 T N -3.918 110.668 114.554 0.052 0.000 2.883 135 T HA 0.372 4.722 4.350 -0.000 0.000 0.284 135 T C -0.247 174.618 174.700 0.276 0.000 1.041 135 T CA -0.865 61.301 62.100 0.111 0.000 1.007 135 T CB 0.795 69.718 68.868 0.092 0.000 1.220 135 T HN -0.295 nan 8.240 nan 0.000 0.552 136 D N 1.793 122.336 120.400 0.238 0.000 2.419 136 D HA 0.305 4.945 4.640 -0.000 0.000 0.236 136 D C 0.293 176.878 176.300 0.475 0.000 1.165 136 D CA 0.871 55.054 54.000 0.306 0.000 0.882 136 D CB 0.107 41.005 40.800 0.163 0.000 1.201 136 D HN 0.828 nan 8.370 nan 0.000 0.443 137 H N -2.726 116.573 119.070 0.382 0.000 2.987 137 H HA 0.450 5.006 4.556 -0.000 0.000 0.316 137 H C -1.608 173.875 175.328 0.259 0.000 1.380 137 H CA -0.944 55.310 56.048 0.344 0.000 1.160 137 H CB -0.178 29.697 29.762 0.189 0.000 1.865 137 H HN 0.086 nan 8.280 nan 0.000 0.521 138 V N 0.687 120.693 119.914 0.153 0.000 2.483 138 V HA 0.701 4.821 4.120 -0.000 0.000 0.295 138 V C 0.649 176.716 176.094 -0.045 0.000 1.035 138 V CA 0.125 62.308 62.300 -0.196 0.000 0.896 138 V CB 1.370 33.005 31.823 -0.313 0.000 0.986 138 V HN 1.030 nan 8.190 nan 0.000 0.447 139 G N 3.810 112.536 108.800 -0.123 0.000 2.612 139 G HA2 0.689 4.649 3.960 -0.000 0.000 0.298 139 G HA3 0.689 4.649 3.960 -0.000 0.000 0.298 139 G C -1.353 173.532 174.900 -0.024 0.000 1.336 139 G CA -0.613 44.493 45.100 0.011 0.000 0.953 139 G HN 0.416 nan 8.290 nan 0.000 0.482 140 I N 2.107 122.689 120.570 0.022 0.000 2.307 140 I HA 0.308 4.477 4.170 -0.000 0.000 0.289 140 I C -0.931 175.202 176.117 0.027 0.000 1.021 140 I CA -0.742 60.580 61.300 0.036 0.000 1.224 140 I CB 1.198 39.226 38.000 0.047 0.000 1.376 140 I HN 0.295 nan 8.210 nan 0.000 0.470 141 D N 6.050 126.467 120.400 0.029 0.000 2.192 141 D HA 0.455 5.095 4.640 -0.000 0.000 0.246 141 D C -0.344 175.867 176.300 -0.148 0.000 1.042 141 D CA -0.279 53.710 54.000 -0.018 0.000 0.847 141 D CB 3.051 43.910 40.800 0.097 0.000 1.186 141 D HN 0.073 nan 8.370 nan 0.000 0.461 142 V N 3.483 123.257 119.914 -0.234 0.000 2.380 142 V HA 0.199 4.319 4.120 -0.000 0.000 0.272 142 V C -0.038 175.801 176.094 -0.425 0.000 1.011 142 V CA -0.858 61.263 62.300 -0.298 0.000 0.826 142 V CB 0.398 32.132 31.823 -0.148 0.000 1.040 142 V HN 0.558 nan 8.190 nan 0.000 0.441 143 N N 1.717 119.921 118.700 -0.825 0.000 2.747 143 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 143 N C -0.067 175.178 175.510 -0.442 0.000 1.107 143 N CA 1.537 54.154 53.050 -0.721 0.000 0.707 143 N CB -0.729 37.582 38.487 -0.293 0.000 1.054 143 N HN 0.851 nan 8.380 nan 0.000 0.555 144 S N -1.640 113.791 115.700 -0.447 0.000 2.606 144 S HA 0.318 4.788 4.470 -0.000 0.000 0.290 144 S C 0.469 175.098 174.600 0.050 0.000 1.103 144 S CA -0.198 57.967 58.200 -0.057 0.000 0.870 144 S CB 0.810 63.968 63.200 -0.070 0.000 1.077 144 S HN 0.326 nan 8.310 nan 0.000 0.448 145 V N 0.178 120.096 119.914 0.007 0.000 3.573 145 V HA 0.360 4.480 4.120 -0.000 0.000 0.270 145 V C 0.659 176.738 176.094 -0.026 0.000 1.221 145 V CA 0.847 63.113 62.300 -0.056 0.000 1.163 145 V CB -0.402 31.237 31.823 -0.307 0.000 0.847 145 V HN 0.762 nan 8.190 nan 0.000 0.468 146 D N 2.160 122.560 120.400 0.000 0.000 2.517 146 D HA 0.180 4.820 4.640 -0.000 0.000 0.220 146 D C 0.221 176.547 176.300 0.044 0.000 1.158 146 D CA 0.251 54.295 54.000 0.074 0.000 0.992 146 D CB 0.382 41.234 40.800 0.087 0.000 1.058 146 D HN 0.413 nan 8.370 nan 0.000 0.516 147 S N 1.400 117.137 115.700 0.062 0.000 2.599 147 S HA -0.058 4.412 4.470 -0.000 0.000 0.303 147 S C 1.890 176.505 174.600 0.025 0.000 1.267 147 S CA -0.579 57.650 58.200 0.048 0.000 1.055 147 S CB 1.439 64.689 63.200 0.083 0.000 0.790 147 S HN 0.337 nan 8.310 nan 0.000 0.500 148 V N 2.837 122.756 119.914 0.010 0.000 2.626 148 V HA -0.001 4.119 4.120 -0.000 0.000 0.252 148 V C 0.984 177.087 176.094 0.015 0.000 1.067 148 V CA 1.550 63.852 62.300 0.004 0.000 1.081 148 V CB -0.612 31.207 31.823 -0.005 0.000 0.686 148 V HN 0.803 nan 8.190 nan 0.000 0.468 149 K N -0.370 120.045 120.400 0.026 0.000 2.598 149 K HA 0.432 4.752 4.320 -0.000 0.000 0.271 149 K C -1.003 175.626 176.600 0.047 0.000 0.947 149 K CA -0.135 56.170 56.287 0.030 0.000 0.854 149 K CB 2.199 34.716 32.500 0.028 0.000 1.401 149 K HN 0.185 nan 8.250 nan 0.000 0.415 150 T N -1.314 113.270 114.554 0.050 0.000 2.865 150 T HA 0.702 5.051 4.350 -0.000 0.000 0.294 150 T C -1.408 173.342 174.700 0.084 0.000 1.119 150 T CA -0.769 61.382 62.100 0.086 0.000 1.007 150 T CB 1.756 70.670 68.868 0.077 0.000 1.225 150 T HN 0.361 nan 8.240 nan 0.000 0.515 151 V N 1.404 121.398 119.914 0.133 0.000 2.808 151 V HA 0.629 4.749 4.120 -0.000 0.000 0.308 151 V C -2.955 173.273 176.094 0.223 0.000 1.099 151 V CA -2.370 60.013 62.300 0.138 0.000 0.920 151 V CB 2.263 34.155 31.823 0.115 0.000 1.014 151 V HN 0.880 nan 8.190 nan 0.000 0.425 152 P HA 0.193 nan 4.420 nan 0.000 0.264 152 P C -1.534 175.980 177.300 0.358 0.000 1.193 152 P CA 0.586 63.832 63.100 0.243 0.000 0.763 152 P CB 0.210 32.002 31.700 0.153 0.000 0.810 153 W N 3.627 125.020 121.300 0.156 0.000 3.018 153 W HA 0.529 5.189 4.660 -0.000 0.000 0.352 153 W C -1.684 174.922 176.519 0.145 0.000 1.230 153 W CA -0.542 56.896 57.345 0.155 0.000 1.162 153 W CB 1.454 31.031 29.460 0.196 0.000 1.483 153 W HN 0.169 nan 8.180 nan 0.000 0.584 154 N N 1.684 119.926 118.700 -0.763 0.000 2.480 154 N HA 0.308 5.048 4.740 -0.000 0.000 0.289 154 N C -1.866 172.956 175.510 -1.148 0.000 1.073 154 N CA -0.304 52.352 53.050 -0.656 0.000 0.885 154 N CB 2.117 40.399 38.487 -0.342 0.000 1.421 154 N HN 0.291 nan 8.380 nan 0.000 0.503 155 S N 3.021 118.251 115.700 -0.783 0.000 2.422 155 S HA 0.300 4.770 4.470 -0.000 0.000 0.283 155 S C -0.497 173.945 174.600 -0.263 0.000 1.163 155 S CA -0.513 57.336 58.200 -0.584 0.000 1.054 155 S CB -0.247 62.885 63.200 -0.115 0.000 0.967 155 S HN 0.361 nan 8.310 nan 0.000 0.499 156 V N 5.792 125.575 119.914 -0.219 0.000 2.385 156 V HA 0.259 4.379 4.120 -0.000 0.000 0.269 156 V C 0.786 176.863 176.094 -0.029 0.000 1.043 156 V CA -0.586 61.650 62.300 -0.106 0.000 0.906 156 V CB 1.051 32.816 31.823 -0.097 0.000 0.995 156 V HN 0.906 nan 8.190 nan 0.000 0.467 157 S N 4.457 120.147 115.700 -0.016 0.000 2.546 157 S HA 0.351 4.821 4.470 -0.000 0.000 0.290 157 S C 1.441 176.046 174.600 0.009 0.000 1.290 157 S CA 0.855 59.059 58.200 0.006 0.000 1.069 157 S CB -0.019 63.183 63.200 0.004 0.000 0.846 157 S HN 1.806 nan 8.310 nan 0.000 0.495 158 G N 2.870 111.683 108.800 0.022 0.000 2.205 158 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.261 158 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.261 158 G C 0.228 175.138 174.900 0.017 0.000 0.980 158 G CA 0.189 45.300 45.100 0.019 0.000 0.632 158 G HN 1.444 nan 8.290 nan 0.000 0.533 159 A N -0.100 122.730 122.820 0.016 0.000 2.310 159 A HA 0.746 5.066 4.320 -0.000 0.000 0.299 159 A C 0.337 177.918 177.584 -0.006 0.000 1.147 159 A CA -0.009 52.029 52.037 0.001 0.000 0.818 159 A CB 1.433 20.426 19.000 -0.011 0.000 1.096 159 A HN 1.074 nan 8.150 nan 0.000 0.495 160 V N 3.322 123.217 119.914 -0.032 0.000 2.406 160 V HA 0.282 4.402 4.120 -0.000 0.000 0.272 160 V C 0.022 176.021 176.094 -0.157 0.000 1.043 160 V CA -0.220 62.036 62.300 -0.074 0.000 0.915 160 V CB 1.017 32.814 31.823 -0.044 0.000 0.988 160 V HN 0.593 nan 8.190 nan 0.000 0.466 161 V N 6.016 125.713 119.914 -0.363 0.000 2.472 161 V HA 0.455 4.574 4.120 -0.000 0.000 0.290 161 V C 0.083 175.860 176.094 -0.528 0.000 1.037 161 V CA -0.935 61.058 62.300 -0.512 0.000 0.908 161 V CB 1.679 32.907 31.823 -0.992 0.000 0.985 161 V HN 0.791 nan 8.190 nan 0.000 0.454 162 K N 3.386 123.591 120.400 -0.325 0.000 2.244 162 K HA 0.753 5.072 4.320 -0.000 0.000 0.260 162 K C -1.363 175.051 176.600 -0.309 0.000 0.951 162 K CA -0.625 55.501 56.287 -0.269 0.000 0.826 162 K CB 2.327 34.738 32.500 -0.148 0.000 1.108 162 K HN 0.434 nan 8.250 nan 0.000 0.433 163 V N 1.955 121.591 119.914 -0.464 0.000 2.680 163 V HA 0.395 4.515 4.120 -0.000 0.000 0.309 163 V C -0.377 175.426 176.094 -0.484 0.000 1.052 163 V CA -0.723 61.262 62.300 -0.526 0.000 0.908 163 V CB 2.114 33.428 31.823 -0.848 0.000 1.001 163 V HN 0.769 nan 8.190 nan 0.000 0.431 164 T N 3.516 117.925 114.554 -0.241 0.000 2.812 164 T HA 0.663 5.013 4.350 -0.000 0.000 0.282 164 T C -0.733 173.949 174.700 -0.031 0.000 0.990 164 T CA -0.405 61.618 62.100 -0.129 0.000 0.960 164 T CB 1.645 70.472 68.868 -0.069 0.000 0.948 164 T HN 0.381 nan 8.240 nan 0.000 0.438 165 V N 4.783 124.727 119.914 0.049 0.000 2.531 165 V HA 0.572 4.691 4.120 -0.000 0.000 0.301 165 V C -0.565 175.632 176.094 0.171 0.000 1.034 165 V CA -0.804 61.606 62.300 0.185 0.000 0.865 165 V CB 1.757 33.818 31.823 0.395 0.000 0.995 165 V HN 0.806 nan 8.190 nan 0.000 0.424 166 I N 4.665 125.282 120.570 0.080 0.000 2.436 166 I HA 0.431 4.601 4.170 -0.000 0.000 0.289 166 I C -1.464 174.561 176.117 -0.153 0.000 1.010 166 I CA -0.788 60.481 61.300 -0.051 0.000 1.098 166 I CB 1.966 39.927 38.000 -0.065 0.000 1.266 166 I HN 0.609 nan 8.210 nan 0.000 0.434 167 Y N 5.282 125.222 120.300 -0.600 0.000 2.328 167 Y HA 0.362 4.912 4.550 -0.000 0.000 0.333 167 Y C -0.715 174.946 175.900 -0.398 0.000 0.958 167 Y CA -1.049 56.662 58.100 -0.647 0.000 1.167 167 Y CB 1.328 38.969 38.460 -1.365 0.000 1.151 167 Y HN 0.530 nan 8.280 nan 0.000 0.470 168 D N 3.227 123.132 120.400 -0.825 0.000 2.412 168 D HA 0.172 4.812 4.640 -0.000 0.000 0.224 168 D C 0.867 176.720 176.300 -0.746 0.000 1.093 168 D CA 0.121 53.783 54.000 -0.563 0.000 0.850 168 D CB 1.187 41.782 40.800 -0.341 0.000 1.046 168 D HN 0.559 nan 8.370 nan 0.000 0.507 169 S N 2.302 117.702 115.700 -0.500 0.000 2.370 169 S HA -0.241 4.229 4.470 -0.000 0.000 0.226 169 S C 2.022 176.518 174.600 -0.173 0.000 1.033 169 S CA 1.329 59.371 58.200 -0.264 0.000 1.011 169 S CB -0.464 62.753 63.200 0.028 0.000 0.852 169 S HN 0.384 nan 8.310 nan 0.000 0.457 170 S N 2.026 117.639 115.700 -0.145 0.000 2.359 170 S HA -0.169 4.301 4.470 -0.000 0.000 0.222 170 S C 2.111 176.647 174.600 -0.108 0.000 1.038 170 S CA 2.429 60.571 58.200 -0.096 0.000 1.051 170 S CB -1.295 61.855 63.200 -0.082 0.000 0.944 170 S HN 0.929 nan 8.310 nan 0.000 0.433 171 T N -1.616 112.848 114.554 -0.150 0.000 3.129 171 T HA 0.283 4.633 4.350 -0.000 0.000 0.251 171 T C 0.534 175.147 174.700 -0.145 0.000 1.117 171 T CA 0.381 62.405 62.100 -0.127 0.000 1.034 171 T CB -0.469 68.326 68.868 -0.122 0.000 0.968 171 T HN 0.576 nan 8.240 nan 0.000 0.526 172 K N 0.919 121.183 120.400 -0.227 0.000 3.088 172 K HA -0.132 4.188 4.320 -0.000 0.000 0.273 172 K C -0.600 175.905 176.600 -0.158 0.000 1.111 172 K CA 0.764 56.945 56.287 -0.177 0.000 0.803 172 K CB -2.419 30.088 32.500 0.013 0.000 1.226 172 K HN 0.469 nan 8.250 nan 0.000 0.485 173 T N 1.158 115.522 114.554 -0.317 0.000 2.799 173 T HA 0.428 4.778 4.350 -0.000 0.000 0.286 173 T C -0.329 174.300 174.700 -0.118 0.000 0.973 173 T CA -0.681 61.330 62.100 -0.149 0.000 1.035 173 T CB 1.291 70.085 68.868 -0.124 0.000 0.932 173 T HN 0.174 nan 8.240 nan 0.000 0.469 174 L N 3.728 125.022 121.223 0.118 0.000 2.277 174 L HA 0.520 4.860 4.340 -0.000 0.000 0.284 174 L C -0.289 176.653 176.870 0.120 0.000 1.028 174 L CA 0.062 55.036 54.840 0.224 0.000 0.835 174 L CB 0.812 43.064 42.059 0.321 0.000 1.215 174 L HN 0.517 nan 8.230 nan 0.000 0.425 175 S N 3.462 119.206 115.700 0.073 0.000 2.489 175 S HA 0.784 5.254 4.470 -0.000 0.000 0.291 175 S C -0.672 173.982 174.600 0.091 0.000 1.151 175 S CA -0.555 57.680 58.200 0.057 0.000 1.082 175 S CB 1.702 64.909 63.200 0.012 0.000 1.019 175 S HN 0.385 nan 8.310 nan 0.000 0.492 176 V N 2.044 122.009 119.914 0.085 0.000 2.588 176 V HA 0.832 4.952 4.120 -0.000 0.000 0.304 176 V C -0.324 175.805 176.094 0.057 0.000 1.042 176 V CA -0.749 61.608 62.300 0.095 0.000 0.877 176 V CB 1.653 33.549 31.823 0.121 0.000 0.996 176 V HN 0.959 nan 8.190 nan 0.000 0.425 177 A N 4.345 127.188 122.820 0.038 0.000 2.343 177 A HA 0.906 5.226 4.320 -0.000 0.000 0.308 177 A C -1.057 176.532 177.584 0.008 0.000 1.092 177 A CA -0.525 51.525 52.037 0.022 0.000 0.751 177 A CB 1.621 20.625 19.000 0.007 0.000 1.203 177 A HN 0.714 nan 8.150 nan 0.000 0.452 178 V N 1.828 121.759 119.914 0.029 0.000 2.604 178 V HA 0.513 4.633 4.120 -0.000 0.000 0.305 178 V C 0.557 176.701 176.094 0.083 0.000 1.043 178 V CA -0.560 61.754 62.300 0.023 0.000 0.888 178 V CB 1.881 33.701 31.823 -0.005 0.000 0.995 178 V HN 0.933 nan 8.190 nan 0.000 0.429 179 T N 3.708 118.291 114.554 0.049 0.000 2.828 179 T HA 0.312 4.662 4.350 -0.000 0.000 0.290 179 T C -0.180 174.652 174.700 0.220 0.000 1.019 179 T CA -0.240 61.908 62.100 0.080 0.000 1.031 179 T CB 0.199 69.060 68.868 -0.012 0.000 1.001 179 T HN 0.722 nan 8.240 nan 0.000 0.531 180 N N 0.712 119.504 118.700 0.154 0.000 2.264 180 N HA 0.151 4.891 4.740 -0.000 0.000 0.288 180 N C 0.228 175.768 175.510 0.050 0.000 1.094 180 N CA -0.488 52.647 53.050 0.142 0.000 0.817 180 N CB 2.265 40.837 38.487 0.142 0.000 1.604 180 N HN 0.613 nan 8.380 nan 0.000 0.473 181 D N 1.062 121.469 120.400 0.011 0.000 2.158 181 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 181 D C 1.320 177.619 176.300 -0.002 0.000 0.995 181 D CA 1.544 55.541 54.000 -0.006 0.000 0.846 181 D CB 0.062 40.847 40.800 -0.025 0.000 0.941 181 D HN 0.744 nan 8.370 nan 0.000 0.456 182 N N -1.767 116.933 118.700 -0.001 0.000 2.571 182 N HA -0.009 4.731 4.740 -0.000 0.000 0.189 182 N C 1.375 176.893 175.510 0.014 0.000 1.154 182 N CA 0.735 53.786 53.050 0.003 0.000 0.907 182 N CB 0.327 38.814 38.487 0.001 0.000 0.977 182 N HN 0.237 nan 8.380 nan 0.000 0.449 183 G N 0.055 108.868 108.800 0.021 0.000 2.232 183 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.226 183 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.226 183 G C -0.439 174.482 174.900 0.036 0.000 0.996 183 G CA 0.165 45.279 45.100 0.023 0.000 0.626 183 G HN 0.452 nan 8.290 nan 0.000 0.509 184 D N 1.069 121.498 120.400 0.048 0.000 2.360 184 D HA 0.523 5.163 4.640 -0.000 0.000 0.242 184 D C 0.831 177.183 176.300 0.087 0.000 1.184 184 D CA 0.491 54.529 54.000 0.063 0.000 0.930 184 D CB 1.034 41.876 40.800 0.071 0.000 1.161 184 D HN 0.643 nan 8.370 nan 0.000 0.447 185 I N -2.387 118.233 120.570 0.084 0.000 2.603 185 I HA 0.499 4.669 4.170 -0.000 0.000 0.300 185 I C -0.095 176.093 176.117 0.118 0.000 1.017 185 I CA -0.562 60.794 61.300 0.094 0.000 1.098 185 I CB 1.879 39.913 38.000 0.057 0.000 1.279 185 I HN -0.038 nan 8.210 nan 0.000 0.437 186 T N 3.111 117.751 114.554 0.142 0.000 2.841 186 T HA 0.768 5.118 4.350 -0.000 0.000 0.283 186 T C -0.240 174.513 174.700 0.088 0.000 1.000 186 T CA -0.619 61.570 62.100 0.148 0.000 0.977 186 T CB 1.585 70.603 68.868 0.251 0.000 0.979 186 T HN 0.955 nan 8.240 nan 0.000 0.446 187 T N 0.308 114.907 114.554 0.074 0.000 2.906 187 T HA 0.844 5.194 4.350 -0.000 0.000 0.295 187 T C -0.848 173.882 174.700 0.050 0.000 1.061 187 T CA -0.880 61.251 62.100 0.053 0.000 1.000 187 T CB 1.636 70.530 68.868 0.043 0.000 1.103 187 T HN 0.677 nan 8.240 nan 0.000 0.486 188 I N 0.759 121.354 120.570 0.043 0.000 2.722 188 I HA 0.694 4.864 4.170 -0.000 0.000 0.292 188 I C -1.633 174.512 176.117 0.047 0.000 1.267 188 I CA -0.790 60.536 61.300 0.042 0.000 1.036 188 I CB 1.655 39.675 38.000 0.034 0.000 1.281 188 I HN 1.207 nan 8.210 nan 0.000 0.423 189 A N 5.335 128.181 122.820 0.043 0.000 2.498 189 A HA 0.896 5.216 4.320 -0.000 0.000 0.298 189 A C -1.439 176.171 177.584 0.043 0.000 1.075 189 A CA -0.454 51.609 52.037 0.045 0.000 0.714 189 A CB 2.097 21.113 19.000 0.026 0.000 1.299 189 A HN 0.619 nan 8.150 nan 0.000 0.407 190 Q N 0.403 120.235 119.800 0.054 0.000 2.403 190 Q HA 0.482 4.822 4.340 -0.000 0.000 0.267 190 Q C -1.985 174.052 176.000 0.061 0.000 0.991 190 Q CA -0.411 55.421 55.803 0.049 0.000 0.906 190 Q CB 1.970 30.739 28.738 0.052 0.000 1.422 190 Q HN 0.779 nan 8.270 nan 0.000 0.400 191 V N 3.794 123.732 119.914 0.040 0.000 2.479 191 V HA 0.436 4.556 4.120 -0.000 0.000 0.281 191 V C -0.491 175.643 176.094 0.068 0.000 1.031 191 V CA -0.024 62.302 62.300 0.043 0.000 1.038 191 V CB 0.855 32.686 31.823 0.013 0.000 0.981 191 V HN 0.593 nan 8.190 nan 0.000 0.478 192 V N 4.345 124.337 119.914 0.130 0.000 2.524 192 V HA 0.303 4.423 4.120 -0.000 0.000 0.297 192 V C -0.317 175.864 176.094 0.145 0.000 1.035 192 V CA -0.781 61.587 62.300 0.114 0.000 0.867 192 V CB 1.965 33.855 31.823 0.112 0.000 1.004 192 V HN 0.821 nan 8.190 nan 0.000 0.426 193 D N 4.521 124.954 120.400 0.056 0.000 2.435 193 D HA 0.235 4.875 4.640 -0.000 0.000 0.230 193 D C 1.156 177.439 176.300 -0.028 0.000 1.215 193 D CA -0.013 54.002 54.000 0.026 0.000 0.947 193 D CB 1.017 41.796 40.800 -0.034 0.000 1.048 193 D HN 0.500 nan 8.370 nan 0.000 0.512 194 L N 3.054 124.272 121.223 -0.010 0.000 2.127 194 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 194 L C 2.425 179.199 176.870 -0.159 0.000 1.089 194 L CA 0.934 55.733 54.840 -0.069 0.000 0.757 194 L CB -0.278 41.732 42.059 -0.082 0.000 0.899 194 L HN 0.334 nan 8.230 nan 0.000 0.434 195 K N 0.551 120.724 120.400 -0.379 0.000 2.097 195 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 195 K C 2.073 178.281 176.600 -0.653 0.000 1.049 195 K CA 1.359 57.027 56.287 -1.031 0.000 0.933 195 K CB -0.024 31.864 32.500 -1.021 0.000 0.717 195 K HN 0.273 nan 8.250 nan 0.000 0.442 196 A N 0.434 123.060 122.820 -0.324 0.000 2.021 196 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 196 A C 1.602 179.143 177.584 -0.071 0.000 1.163 196 A CA 0.842 52.771 52.037 -0.180 0.000 0.676 196 A CB 0.021 18.943 19.000 -0.131 0.000 0.818 196 A HN 0.100 nan 8.150 nan 0.000 0.453 197 K N -0.983 119.392 120.400 -0.042 0.000 2.334 197 K HA 0.388 4.708 4.320 -0.000 0.000 0.195 197 K C 0.023 176.727 176.600 0.173 0.000 1.045 197 K CA 0.364 56.670 56.287 0.031 0.000 1.004 197 K CB 0.129 32.621 32.500 -0.014 0.000 0.837 197 K HN 0.428 nan 8.250 nan 0.000 0.510 198 L N 1.646 122.964 121.223 0.158 0.000 2.350 198 L HA 0.409 4.749 4.340 -0.000 0.000 0.260 198 L C -2.448 174.674 176.870 0.419 0.000 1.015 198 L CA -2.291 52.673 54.840 0.207 0.000 0.821 198 L CB 2.533 44.630 42.059 0.063 0.000 1.370 198 L HN -0.159 nan 8.230 nan 0.000 0.416 199 P HA 0.132 nan 4.420 nan 0.000 0.274 199 P C -0.217 177.125 177.300 0.070 0.000 1.256 199 P CA -0.293 62.968 63.100 0.267 0.000 0.795 199 P CB 0.911 32.652 31.700 0.068 0.000 1.038 200 E N 0.224 120.070 120.200 -0.590 0.000 2.097 200 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 200 E C 0.398 176.749 176.600 -0.415 0.000 1.000 200 E CA 1.328 57.046 56.400 -1.136 0.000 0.804 200 E CB -0.135 28.908 29.700 -1.094 0.000 0.740 200 E HN 0.403 nan 8.360 nan 0.000 0.454 201 R N 0.781 121.136 120.500 -0.241 0.000 2.393 201 R HA 0.387 4.727 4.340 -0.000 0.000 0.310 201 R C -0.451 175.789 176.300 -0.100 0.000 0.968 201 R CA -0.473 55.554 56.100 -0.121 0.000 0.867 201 R CB 1.895 32.132 30.300 -0.105 0.000 1.124 201 R HN -0.046 nan 8.270 nan 0.000 0.450 202 V N -1.269 118.595 119.914 -0.083 0.000 3.167 202 V HA 0.638 4.758 4.120 -0.000 0.000 0.310 202 V C -0.855 175.140 176.094 -0.165 0.000 1.207 202 V CA -1.196 60.997 62.300 -0.177 0.000 1.059 202 V CB 2.442 34.080 31.823 -0.308 0.000 1.079 202 V HN 0.622 nan 8.190 nan 0.000 0.446 203 K N 0.748 120.978 120.400 -0.284 0.000 2.324 203 K HA 0.692 5.012 4.320 -0.000 0.000 0.253 203 K C -1.869 174.458 176.600 -0.455 0.000 0.932 203 K CA -0.332 55.828 56.287 -0.212 0.000 0.799 203 K CB 2.197 34.581 32.500 -0.193 0.000 1.154 203 K HN 0.593 nan 8.250 nan 0.000 0.425 204 F N 0.303 120.083 119.950 -0.284 0.000 2.425 204 F HA 0.676 5.203 4.527 -0.000 0.000 0.331 204 F C 0.977 176.507 175.800 -0.450 0.000 1.085 204 F CA 0.016 57.781 58.000 -0.391 0.000 1.028 204 F CB 2.136 41.074 39.000 -0.102 0.000 1.177 204 F HN 0.672 nan 8.300 nan 0.000 0.487 205 G N 0.774 109.106 108.800 -0.781 0.000 2.427 205 G HA2 0.554 4.514 3.960 -0.000 0.000 0.306 205 G HA3 0.554 4.514 3.960 -0.000 0.000 0.306 205 G C -2.266 171.987 174.900 -1.077 0.000 1.280 205 G CA -0.774 43.791 45.100 -0.892 0.000 0.837 205 G HN 0.284 nan 8.290 nan 0.000 0.482 206 F N 0.010 119.856 119.950 -0.174 0.000 2.576 206 F HA 0.830 5.356 4.527 -0.000 0.000 0.313 206 F C 0.406 176.247 175.800 0.070 0.000 1.078 206 F CA -0.765 57.213 58.000 -0.037 0.000 0.921 206 F CB 2.718 41.536 39.000 -0.304 0.000 1.232 206 F HN 0.561 nan 8.300 nan 0.000 0.459 207 S N 1.395 117.164 115.700 0.114 0.000 2.564 207 S HA 0.954 5.424 4.470 -0.000 0.000 0.274 207 S C -1.469 173.002 174.600 -0.215 0.000 1.124 207 S CA -0.266 57.850 58.200 -0.139 0.000 0.869 207 S CB 1.653 64.568 63.200 -0.475 0.000 1.105 207 S HN 1.154 nan 8.310 nan 0.000 0.472 208 A N 1.779 124.432 122.820 -0.280 0.000 2.594 208 A HA 0.908 5.228 4.320 -0.000 0.000 0.295 208 A C -0.605 176.749 177.584 -0.383 0.000 1.071 208 A CA -0.274 51.493 52.037 -0.449 0.000 0.685 208 A CB 1.348 19.924 19.000 -0.706 0.000 1.285 208 A HN 1.781 nan 8.150 nan 0.000 0.405 209 S N -0.429 115.040 115.700 -0.385 0.000 2.656 209 S HA 0.957 5.427 4.470 -0.000 0.000 0.273 209 S C -0.164 174.378 174.600 -0.097 0.000 1.168 209 S CA -0.171 57.907 58.200 -0.202 0.000 0.817 209 S CB 1.294 64.394 63.200 -0.166 0.000 1.146 209 S HN 2.346 nan 8.310 nan 0.000 0.475 210 G N -0.057 108.710 108.800 -0.055 0.000 2.727 210 G HA2 0.753 4.713 3.960 -0.000 0.000 0.289 210 G HA3 0.753 4.713 3.960 -0.000 0.000 0.289 210 G C -0.598 174.266 174.900 -0.060 0.000 1.418 210 G CA -0.156 44.927 45.100 -0.028 0.000 0.818 210 G HN 1.522 nan 8.290 nan 0.000 0.486 211 S N -1.279 114.379 115.700 -0.070 0.000 2.998 211 S HA 0.520 4.990 4.470 -0.000 0.000 0.307 211 S C 1.355 175.928 174.600 -0.045 0.000 1.063 211 S CA -0.401 57.761 58.200 -0.063 0.000 0.895 211 S CB 0.715 63.865 63.200 -0.084 0.000 1.362 211 S HN 0.650 nan 8.310 nan 0.000 0.657 212 L N 0.283 121.496 121.223 -0.016 0.000 2.005 212 L HA 0.169 4.509 4.340 -0.000 0.000 0.207 212 L C 2.079 179.013 176.870 0.107 0.000 1.072 212 L CA 2.025 56.882 54.840 0.028 0.000 0.744 212 L CB -0.970 41.107 42.059 0.031 0.000 0.895 212 L HN 0.931 nan 8.230 nan 0.000 0.433 213 G N -1.463 107.395 108.800 0.097 0.000 3.088 213 G HA2 0.151 4.111 3.960 -0.000 0.000 0.217 213 G HA3 0.151 4.111 3.960 -0.000 0.000 0.217 213 G C 0.545 175.548 174.900 0.172 0.000 1.159 213 G CA 0.397 45.610 45.100 0.188 0.000 0.760 213 G HN 0.461 nan 8.290 nan 0.000 0.550 214 G N 0.506 109.327 108.800 0.035 0.000 2.468 214 G HA2 0.638 4.598 3.960 -0.000 0.000 0.315 214 G HA3 0.638 4.598 3.960 -0.000 0.000 0.315 214 G C -0.548 174.337 174.900 -0.024 0.000 1.203 214 G CA -0.663 44.430 45.100 -0.011 0.000 0.962 214 G HN 0.231 nan 8.290 nan 0.000 0.476 215 R N 1.411 121.908 120.500 -0.005 0.000 2.643 215 R HA 0.572 4.912 4.340 -0.000 0.000 0.269 215 R C -0.904 175.360 176.300 -0.060 0.000 1.037 215 R CA -0.882 55.160 56.100 -0.097 0.000 0.894 215 R CB 2.483 32.554 30.300 -0.381 0.000 1.238 215 R HN 0.785 nan 8.270 nan 0.000 0.459 216 Q N 1.473 121.194 119.800 -0.131 0.000 2.633 216 Q HA 0.422 4.761 4.340 -0.000 0.000 0.289 216 Q C -1.269 174.504 176.000 -0.378 0.000 0.940 216 Q CA -0.968 54.704 55.803 -0.217 0.000 0.785 216 Q CB 1.239 29.840 28.738 -0.229 0.000 1.467 216 Q HN 0.487 nan 8.270 nan 0.000 0.401 217 I N 1.932 122.335 120.570 -0.277 0.000 2.471 217 I HA 0.204 4.374 4.170 -0.000 0.000 0.286 217 I C -0.700 175.236 176.117 -0.301 0.000 1.079 217 I CA -0.222 60.956 61.300 -0.202 0.000 1.398 217 I CB 0.247 38.201 38.000 -0.076 0.000 1.403 217 I HN 0.518 nan 8.210 nan 0.000 0.530 218 H N 6.692 125.763 119.070 0.000 0.000 2.762 218 H HA 0.573 5.129 4.556 -0.000 0.000 0.310 218 H C -0.897 174.422 175.328 -0.016 0.000 1.004 218 H CA -0.475 55.565 56.048 -0.013 0.000 1.267 218 H CB 0.973 30.706 29.762 -0.048 0.000 1.437 218 H HN 0.384 nan 8.280 nan 0.000 0.498 219 L N 3.886 125.177 121.223 0.113 0.000 2.365 219 L HA 0.476 4.815 4.340 -0.000 0.000 0.273 219 L C -0.650 176.253 176.870 0.054 0.000 1.000 219 L CA -0.990 53.895 54.840 0.075 0.000 0.819 219 L CB 2.007 44.119 42.059 0.089 0.000 1.284 219 L HN 0.505 nan 8.230 nan 0.000 0.418 220 I N 2.644 123.197 120.570 -0.028 0.000 2.355 220 I HA 0.335 4.505 4.170 -0.000 0.000 0.288 220 I C 0.805 177.024 176.117 0.170 0.000 0.999 220 I CA -0.103 61.130 61.300 -0.112 0.000 1.163 220 I CB 1.529 39.224 38.000 -0.509 0.000 1.316 220 I HN 0.715 nan 8.210 nan 0.000 0.454 221 R N 3.037 123.664 120.500 0.212 0.000 2.128 221 R HA 0.125 4.465 4.340 -0.000 0.000 0.211 221 R C 0.322 176.781 176.300 0.264 0.000 1.067 221 R CA 0.505 56.751 56.100 0.243 0.000 1.010 221 R CB 0.328 30.710 30.300 0.136 0.000 0.922 221 R HN 0.776 nan 8.270 nan 0.000 0.457 222 S N -1.723 114.165 115.700 0.313 0.000 2.588 222 S HA 0.518 4.988 4.470 -0.000 0.000 0.269 222 S C -2.097 172.857 174.600 0.590 0.000 1.157 222 S CA -0.984 57.389 58.200 0.289 0.000 0.824 222 S CB 2.107 65.411 63.200 0.174 0.000 1.126 222 S HN 0.268 nan 8.310 nan 0.000 0.464 223 W N 1.969 123.512 121.300 0.404 0.000 4.000 223 W HA 0.592 5.252 4.660 -0.000 0.000 0.302 223 W C -1.358 175.457 176.519 0.493 0.000 1.206 223 W CA -0.272 57.408 57.345 0.559 0.000 1.286 223 W CB 1.169 31.111 29.460 0.803 0.000 1.234 223 W HN 1.216 nan 8.180 nan 0.000 0.477 224 S N 4.637 120.550 115.700 0.356 0.000 2.568 224 S HA 0.918 5.388 4.470 -0.000 0.000 0.302 224 S C -1.433 173.012 174.600 -0.259 0.000 1.082 224 S CA -0.545 57.630 58.200 -0.042 0.000 1.009 224 S CB 2.732 65.928 63.200 -0.006 0.000 1.069 224 S HN 0.757 nan 8.310 nan 0.000 0.500 225 F N 0.319 119.738 119.950 -0.885 0.000 2.650 225 F HA 0.625 5.152 4.527 -0.000 0.000 0.310 225 F C -1.550 173.760 175.800 -0.818 0.000 1.112 225 F CA -0.035 57.372 58.000 -0.988 0.000 0.986 225 F CB 1.867 39.792 39.000 -1.791 0.000 1.285 225 F HN 0.767 nan 8.300 nan 0.000 0.440 226 T N 3.438 117.399 114.554 -0.989 0.000 3.237 226 T HA 0.559 4.909 4.350 -0.000 0.000 0.319 226 T C -1.377 172.926 174.700 -0.662 0.000 1.037 226 T CA -0.776 60.965 62.100 -0.598 0.000 1.048 226 T CB 1.370 70.050 68.868 -0.314 0.000 1.081 226 T HN 0.726 nan 8.240 nan 0.000 0.455 227 S N 1.825 117.303 115.700 -0.371 0.000 2.542 227 S HA 0.887 5.357 4.470 -0.000 0.000 0.293 227 S C -0.779 173.837 174.600 0.027 0.000 1.089 227 S CA -0.754 57.380 58.200 -0.109 0.000 0.961 227 S CB 2.080 65.324 63.200 0.073 0.000 1.062 227 S HN 0.505 nan 8.310 nan 0.000 0.483 228 T N 2.723 117.319 114.554 0.071 0.000 2.928 228 T HA 0.562 4.912 4.350 -0.000 0.000 0.296 228 T C -1.438 173.325 174.700 0.105 0.000 1.000 228 T CA -0.466 61.676 62.100 0.069 0.000 0.989 228 T CB 1.234 70.120 68.868 0.029 0.000 1.005 228 T HN 0.711 nan 8.240 nan 0.000 0.442 229 L N 4.382 125.668 121.223 0.107 0.000 2.333 229 L HA 0.652 4.992 4.340 -0.000 0.000 0.280 229 L C -0.841 176.080 176.870 0.085 0.000 1.004 229 L CA -0.653 54.258 54.840 0.119 0.000 0.820 229 L CB 0.863 43.005 42.059 0.138 0.000 1.247 229 L HN 0.664 nan 8.230 nan 0.000 0.416 230 I N 4.674 125.292 120.570 0.079 0.000 2.436 230 I HA 0.184 4.354 4.170 -0.000 0.000 0.289 230 I C 0.346 176.500 176.117 0.063 0.000 1.083 230 I CA -0.003 61.333 61.300 0.059 0.000 1.372 230 I CB 0.755 38.785 38.000 0.050 0.000 1.408 230 I HN 0.731 nan 8.210 nan 0.000 0.516 231 T N 2.091 116.675 114.554 0.051 0.000 2.895 231 T HA 0.807 5.157 4.350 -0.000 0.000 0.283 231 T C -0.084 174.639 174.700 0.039 0.000 1.014 231 T CA -0.602 61.526 62.100 0.048 0.000 1.037 231 T CB 2.014 70.907 68.868 0.042 0.000 1.006 231 T HN 0.711 nan 8.240 nan 0.000 0.468 232 T N 0.000 114.577 114.554 0.038 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.119 62.100 0.032 0.000 1.349 232 T CB 0.000 68.888 68.868 0.033 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658