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 2olw_1_A DATA FIRST_RESID 37 DATA SEQUENCE QPTRVILFNK PYDVLPQFTD EAGRKTLKEF IPVQGVYAAG RLDRDSEGLL DATA SEQUENCE VLTNNGALQA RLTQPGKRTG KIYYVQVEGI PTQDALEALR NGVTLNDGPT DATA SEQUENCE LPAGAELVDE PAWLWPRNPP IRXRKSIPTS WLKITLYEGR NRQVRRMTAH DATA SEQUENCE VGFPTLRLIR YAMGDYSLDN LANGEWREVT 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 37 Q HA 0.000 nan 4.340 nan 0.000 0.214 37 Q C 0.000 175.994 176.000 -0.011 0.000 1.003 37 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 37 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 38 P HA 0.233 nan 4.420 nan 0.000 0.273 38 P C -0.462 176.833 177.300 -0.009 0.000 1.250 38 P CA -0.196 62.901 63.100 -0.005 0.000 0.793 38 P CB 0.435 32.134 31.700 -0.001 0.000 1.011 39 T N 1.950 116.500 114.554 -0.005 0.000 2.817 39 T HA 0.179 4.529 4.350 0.000 0.000 0.295 39 T C 0.473 175.164 174.700 -0.015 0.000 0.958 39 T CA -0.002 62.091 62.100 -0.011 0.000 1.157 39 T CB -0.051 68.816 68.868 -0.002 0.000 0.898 39 T HN 0.273 nan 8.240 nan 0.000 0.536 40 R N 2.131 122.611 120.500 -0.033 0.000 2.393 40 R HA 0.635 4.975 4.340 0.000 0.000 0.310 40 R C -1.096 175.168 176.300 -0.061 0.000 0.968 40 R CA -0.757 55.321 56.100 -0.037 0.000 0.867 40 R CB 1.644 31.914 30.300 -0.050 0.000 1.124 40 R HN 0.349 nan 8.270 nan 0.000 0.450 41 V N 5.112 124.994 119.914 -0.054 0.000 2.444 41 V HA 0.416 4.536 4.120 0.000 0.000 0.294 41 V C -0.436 175.602 176.094 -0.094 0.000 1.022 41 V CA -0.741 61.492 62.300 -0.112 0.000 0.850 41 V CB 1.702 33.441 31.823 -0.140 0.000 0.992 41 V HN 0.598 nan 8.190 nan 0.000 0.426 42 I N 5.806 126.318 120.570 -0.098 0.000 2.433 42 I HA 0.487 4.658 4.170 0.000 0.000 0.292 42 I C -0.234 175.868 176.117 -0.024 0.000 1.001 42 I CA -0.544 60.758 61.300 0.004 0.000 1.119 42 I CB 1.906 39.907 38.000 0.002 0.000 1.289 42 I HN 0.393 nan 8.210 nan 0.000 0.438 43 L N 6.026 127.270 121.223 0.035 0.000 2.309 43 L HA 0.490 4.830 4.340 0.000 0.000 0.282 43 L C -0.850 176.139 176.870 0.200 0.000 1.036 43 L CA -0.544 54.309 54.840 0.022 0.000 0.806 43 L CB 1.588 43.617 42.059 -0.051 0.000 1.220 43 L HN 0.383 nan 8.230 nan 0.000 0.429 44 F N 3.145 123.081 119.950 -0.024 0.000 2.556 44 F HA 0.403 4.930 4.527 0.000 0.000 0.314 44 F C -0.347 175.399 175.800 -0.089 0.000 1.106 44 F CA -1.012 56.982 58.000 -0.010 0.000 0.911 44 F CB 1.676 40.665 39.000 -0.019 0.000 1.190 44 F HN 0.337 nan 8.300 nan 0.000 0.448 45 N N 5.406 123.649 118.700 -0.761 0.000 2.558 45 N HA 0.112 4.852 4.740 0.000 0.000 0.233 45 N C -0.876 173.882 175.510 -1.254 0.000 1.038 45 N CA -0.200 52.382 53.050 -0.780 0.000 0.934 45 N CB 0.402 38.501 38.487 -0.648 0.000 1.175 45 N HN 0.686 nan 8.380 nan 0.000 0.512 46 K N 4.077 123.926 120.400 -0.918 0.000 2.383 46 K HA 0.239 4.559 4.320 0.000 0.000 0.286 46 K C -2.304 174.043 176.600 -0.422 0.000 1.051 46 K CA -1.320 54.517 56.287 -0.750 0.000 0.974 46 K CB 0.557 32.940 32.500 -0.194 0.000 0.968 46 K HN 0.325 nan 8.250 nan 0.000 0.475 47 P HA -0.083 nan 4.420 nan 0.000 0.272 47 P C -1.037 176.289 177.300 0.044 0.000 1.230 47 P CA -0.206 62.800 63.100 -0.156 0.000 0.788 47 P CB 0.240 31.837 31.700 -0.171 0.000 0.949 48 Y N 1.899 122.239 120.300 0.068 0.000 2.702 48 Y HA -0.035 4.515 4.550 0.000 0.000 0.336 48 Y C 1.185 177.131 175.900 0.078 0.000 1.235 48 Y CA 1.213 59.371 58.100 0.095 0.000 1.492 48 Y CB -0.297 38.242 38.460 0.132 0.000 1.308 48 Y HN 0.527 nan 8.280 nan 0.000 0.589 49 D N 2.424 122.430 120.400 -0.656 0.000 3.068 49 D HA -0.175 4.465 4.640 0.000 0.000 0.218 49 D C -1.482 174.728 176.300 -0.150 0.000 1.145 49 D CA 0.882 54.587 54.000 -0.492 0.000 0.896 49 D CB -1.230 39.291 40.800 -0.464 0.000 1.105 49 D HN 0.263 nan 8.370 nan 0.000 0.423 50 V N 1.047 120.910 119.914 -0.085 0.000 2.495 50 V HA 0.460 4.581 4.120 0.000 0.000 0.298 50 V C 0.940 177.025 176.094 -0.015 0.000 1.031 50 V CA -0.889 61.412 62.300 0.001 0.000 0.871 50 V CB 1.892 33.730 31.823 0.025 0.000 0.988 50 V HN 0.091 nan 8.190 nan 0.000 0.432 51 L N 6.731 127.950 121.223 -0.007 0.000 2.397 51 L HA 0.329 4.670 4.340 0.000 0.000 0.271 51 L C -1.622 175.234 176.870 -0.024 0.000 1.148 51 L CA -1.349 53.483 54.840 -0.014 0.000 0.825 51 L CB 1.195 43.247 42.059 -0.013 0.000 1.117 51 L HN 0.481 nan 8.230 nan 0.000 0.456 52 P HA 0.027 nan 4.420 nan 0.000 0.220 52 P C -1.197 176.087 177.300 -0.025 0.000 1.778 52 P CA 0.001 63.096 63.100 -0.007 0.000 0.912 52 P CB -0.033 31.691 31.700 0.039 0.000 1.861 53 Q N -1.316 118.426 119.800 -0.098 0.000 2.482 53 Q HA 0.354 4.695 4.340 0.000 0.000 0.286 53 Q C -0.880 175.014 176.000 -0.177 0.000 1.007 53 Q CA -0.822 54.957 55.803 -0.040 0.000 0.801 53 Q CB 0.401 29.155 28.738 0.027 0.000 1.455 53 Q HN -0.135 nan 8.270 nan 0.000 0.398 54 F N 0.117 120.060 119.950 -0.011 0.000 2.656 54 F HA 0.156 4.683 4.527 0.000 0.000 0.291 54 F C 0.793 176.578 175.800 -0.025 0.000 1.122 54 F CA 0.190 58.172 58.000 -0.030 0.000 1.427 54 F CB 0.960 39.931 39.000 -0.048 0.000 1.125 54 F HN 0.433 nan 8.300 nan 0.000 0.583 55 T N 1.994 116.635 114.554 0.144 0.000 2.853 55 T HA -0.012 4.339 4.350 0.000 0.000 0.298 55 T C -0.244 174.481 174.700 0.041 0.000 0.978 55 T CA -0.362 61.782 62.100 0.073 0.000 1.152 55 T CB 0.100 68.994 68.868 0.043 0.000 0.914 55 T HN -0.064 nan 8.240 nan 0.000 0.539 56 D N 2.978 123.397 120.400 0.031 0.000 2.506 56 D HA 0.064 4.705 4.640 0.000 0.000 0.234 56 D C 0.441 176.747 176.300 0.010 0.000 1.143 56 D CA 0.584 54.594 54.000 0.016 0.000 0.871 56 D CB 0.529 41.335 40.800 0.010 0.000 1.190 56 D HN 0.588 nan 8.370 nan 0.000 0.459 57 E N 0.201 120.405 120.200 0.006 0.000 2.265 57 E HA 0.489 4.839 4.350 0.000 0.000 0.262 57 E C -1.227 175.374 176.600 0.003 0.000 0.889 57 E CA -0.873 55.530 56.400 0.004 0.000 0.789 57 E CB 1.147 30.849 29.700 0.003 0.000 1.221 57 E HN 0.448 nan 8.360 nan 0.000 0.414 58 A N 2.847 125.668 122.820 0.002 0.000 2.546 58 A HA 0.434 4.754 4.320 0.000 0.000 0.243 58 A C 1.260 178.845 177.584 0.003 0.000 1.063 58 A CA 1.007 53.045 52.037 0.002 0.000 0.757 58 A CB -0.327 18.674 19.000 0.002 0.000 0.991 58 A HN 1.177 nan 8.150 nan 0.000 0.503 59 G N 1.448 110.250 108.800 0.003 0.000 2.176 59 G HA2 -0.203 3.757 3.960 0.000 0.000 0.253 59 G HA3 -0.203 3.757 3.960 0.000 0.000 0.253 59 G C 0.233 175.136 174.900 0.004 0.000 0.979 59 G CA 0.739 45.842 45.100 0.004 0.000 0.641 59 G HN 0.977 nan 8.290 nan 0.000 0.530 60 R N -0.416 120.086 120.500 0.004 0.000 2.771 60 R HA 0.647 4.987 4.340 0.000 0.000 0.274 60 R C -0.482 175.824 176.300 0.011 0.000 0.987 60 R CA -0.868 55.234 56.100 0.003 0.000 0.908 60 R CB 1.012 31.311 30.300 -0.002 0.000 1.213 60 R HN 0.008 nan 8.270 nan 0.000 0.468 61 K N 1.118 121.532 120.400 0.023 0.000 2.174 61 K HA 0.420 4.741 4.320 0.000 0.000 0.275 61 K C -0.133 176.500 176.600 0.055 0.000 1.015 61 K CA -0.213 56.107 56.287 0.055 0.000 0.933 61 K CB 1.562 34.128 32.500 0.110 0.000 1.025 61 K HN 0.874 nan 8.250 nan 0.000 0.463 62 T N -2.235 112.351 114.554 0.053 0.000 2.716 62 T HA 0.421 4.771 4.350 0.000 0.000 0.286 62 T C 1.217 175.904 174.700 -0.021 0.000 1.052 62 T CA -0.906 61.187 62.100 -0.011 0.000 1.024 62 T CB 0.478 69.319 68.868 -0.044 0.000 1.349 62 T HN 0.324 nan 8.240 nan 0.000 0.525 63 L N 0.181 121.228 121.223 -0.294 0.000 2.418 63 L HA 0.172 4.512 4.340 0.000 0.000 0.218 63 L C 2.652 179.296 176.870 -0.378 0.000 1.125 63 L CA 0.591 55.121 54.840 -0.516 0.000 0.835 63 L CB -0.435 40.770 42.059 -1.423 0.000 0.953 63 L HN 0.677 nan 8.230 nan 0.000 0.454 64 K N 0.831 121.119 120.400 -0.188 0.000 2.147 64 K HA -0.208 4.112 4.320 0.000 0.000 0.205 64 K C 1.898 178.462 176.600 -0.060 0.000 1.049 64 K CA 1.658 57.962 56.287 0.029 0.000 0.936 64 K CB -0.024 32.529 32.500 0.089 0.000 0.722 64 K HN 0.502 nan 8.250 nan 0.000 0.446 65 E N -0.262 119.841 120.200 -0.162 0.000 2.338 65 E HA -0.150 4.200 4.350 0.000 0.000 0.197 65 E C 1.129 177.493 176.600 -0.393 0.000 1.007 65 E CA 0.992 57.203 56.400 -0.314 0.000 0.849 65 E CB -0.073 29.353 29.700 -0.457 0.000 0.774 65 E HN 0.248 nan 8.360 nan 0.000 0.506 66 F N 0.780 120.681 119.950 -0.081 0.000 2.622 66 F HA 0.391 4.919 4.527 0.000 0.000 0.288 66 F C 0.878 176.626 175.800 -0.087 0.000 1.120 66 F CA -0.051 57.929 58.000 -0.033 0.000 1.423 66 F CB 0.777 39.736 39.000 -0.068 0.000 1.127 66 F HN -0.118 nan 8.300 nan 0.000 0.588 67 I N 2.078 122.595 120.570 -0.089 0.000 2.478 67 I HA 0.244 4.414 4.170 0.000 0.000 0.287 67 I C -1.911 174.092 176.117 -0.190 0.000 1.042 67 I CA -1.605 59.477 61.300 -0.363 0.000 1.067 67 I CB 2.437 40.165 38.000 -0.454 0.000 1.233 67 I HN -0.245 nan 8.210 nan 0.000 0.431 68 P HA 0.083 nan 4.420 nan 0.000 0.255 68 P C 0.183 177.337 177.300 -0.244 0.000 1.248 68 P CA 0.227 63.231 63.100 -0.160 0.000 0.807 68 P CB 0.417 32.090 31.700 -0.044 0.000 1.150 69 V N 0.834 120.500 119.914 -0.414 0.000 2.488 69 V HA 0.391 4.511 4.120 0.000 0.000 0.277 69 V C 0.886 176.734 176.094 -0.411 0.000 1.046 69 V CA -0.097 61.969 62.300 -0.389 0.000 0.986 69 V CB 0.074 31.615 31.823 -0.471 0.000 0.989 69 V HN 0.191 nan 8.190 nan 0.000 0.475 70 Q N 2.710 122.321 119.800 -0.314 0.000 2.222 70 Q HA 0.568 4.908 4.340 0.000 0.000 0.252 70 Q C 1.124 176.946 176.000 -0.297 0.000 0.926 70 Q CA -0.168 55.435 55.803 -0.333 0.000 0.899 70 Q CB 1.332 nan 28.738 nan 0.000 1.250 70 Q HN 2.102 nan 8.270 nan 0.000 0.441 71 G N -0.698 107.913 108.800 -0.316 0.000 2.143 71 G HA2 -0.027 3.934 3.960 0.000 0.000 0.248 71 G HA3 -0.027 3.934 3.960 0.000 0.000 0.248 71 G C 0.415 175.242 174.900 -0.121 0.000 0.991 71 G CA 0.831 45.823 45.100 -0.180 0.000 0.689 71 G HN 2.100 nan 8.290 nan 0.000 0.522 72 V N -1.648 118.108 119.914 -0.262 0.000 2.630 72 V HA 0.991 5.111 4.120 0.000 0.000 0.305 72 V C -0.240 175.876 176.094 0.036 0.000 1.046 72 V CA -0.935 61.279 62.300 -0.143 0.000 0.934 72 V CB 1.447 33.155 31.823 -0.191 0.000 1.003 72 V HN 1.256 nan 8.190 nan 0.000 0.451 73 Y N 1.403 121.697 120.300 -0.009 0.000 2.655 73 Y HA 0.918 5.468 4.550 0.000 0.000 0.336 73 Y C -0.060 175.885 175.900 0.075 0.000 1.154 73 Y CA -1.153 57.004 58.100 0.095 0.000 1.055 73 Y CB 1.054 39.549 38.460 0.059 0.000 1.295 73 Y HN 0.984 nan 8.280 nan 0.000 0.465 74 A N 1.044 123.964 122.820 0.167 0.000 2.440 74 A HA 0.602 4.922 4.320 0.000 0.000 0.251 74 A C 0.070 177.639 177.584 -0.024 0.000 1.089 74 A CA -0.079 51.988 52.037 0.050 0.000 0.779 74 A CB -0.501 18.558 19.000 0.099 0.000 1.022 74 A HN 1.361 nan 8.150 nan 0.000 0.492 75 A N 2.728 125.506 122.820 -0.070 0.000 2.880 75 A HA 0.604 4.924 4.320 0.000 0.000 0.328 75 A C 0.794 178.389 177.584 0.019 0.000 1.440 75 A CA 0.194 52.206 52.037 -0.042 0.000 1.068 75 A CB -1.065 17.892 19.000 -0.071 0.000 1.163 75 A HN 2.692 nan 8.150 nan 0.000 0.510 76 G N 1.873 110.703 108.800 0.050 0.000 3.035 76 G HA2 -0.109 3.851 3.960 0.000 0.000 0.674 76 G HA3 -0.109 3.851 3.960 0.000 0.000 0.674 76 G C -0.343 174.599 174.900 0.070 0.000 1.159 76 G CA -0.881 44.257 45.100 0.064 0.000 1.098 76 G HN 0.859 nan 8.290 nan 0.000 0.473 77 R N -0.027 120.520 120.500 0.079 0.000 2.641 77 R HA 0.533 4.873 4.340 0.000 0.000 0.269 77 R C 0.204 176.554 176.300 0.082 0.000 1.074 77 R CA -0.390 55.757 56.100 0.078 0.000 1.133 77 R CB 0.842 31.187 30.300 0.075 0.000 1.029 77 R HN 0.504 nan 8.270 nan 0.000 0.488 78 L N 2.061 123.333 121.223 0.081 0.000 2.341 78 L HA 0.298 4.638 4.340 0.000 0.000 0.278 78 L C -0.899 176.018 176.870 0.079 0.000 1.005 78 L CA -0.555 54.343 54.840 0.096 0.000 0.818 78 L CB 1.634 43.754 42.059 0.101 0.000 1.259 78 L HN 0.492 nan 8.230 nan 0.000 0.418 79 D N 2.928 123.376 120.400 0.081 0.000 2.419 79 D HA -0.004 4.636 4.640 0.000 0.000 0.236 79 D C 1.017 177.340 176.300 0.039 0.000 1.165 79 D CA 0.108 54.142 54.000 0.057 0.000 0.882 79 D CB 0.829 41.664 40.800 0.058 0.000 1.201 79 D HN 0.544 nan 8.370 nan 0.000 0.443 80 R N 1.089 121.591 120.500 0.003 0.000 2.103 80 R HA -0.193 4.147 4.340 0.000 0.000 0.242 80 R C 0.891 177.126 176.300 -0.109 0.000 1.142 80 R CA 1.830 57.898 56.100 -0.053 0.000 0.960 80 R CB 0.059 30.316 30.300 -0.072 0.000 0.858 80 R HN 0.491 nan 8.270 nan 0.000 0.439 81 D N -0.790 119.583 120.400 -0.045 0.000 2.340 81 D HA 0.037 4.677 4.640 0.000 0.000 0.220 81 D C -0.010 176.441 176.300 0.251 0.000 1.039 81 D CA -0.034 53.990 54.000 0.039 0.000 0.866 81 D CB 0.274 41.164 40.800 0.149 0.000 0.913 81 D HN -0.031 nan 8.370 nan 0.000 0.523 82 S N -0.407 115.398 115.700 0.174 0.000 2.730 82 S HA 0.515 4.986 4.470 0.000 0.000 0.284 82 S C -0.018 174.728 174.600 0.244 0.000 1.153 82 S CA -0.704 57.628 58.200 0.220 0.000 0.995 82 S CB 1.707 65.016 63.200 0.182 0.000 1.058 82 S HN 0.133 nan 8.310 nan 0.000 0.552 83 E N -0.953 119.416 120.200 0.283 0.000 2.416 83 E HA 0.646 4.996 4.350 0.000 0.000 0.273 83 E C 0.076 176.848 176.600 0.287 0.000 0.935 83 E CA -0.655 55.924 56.400 0.298 0.000 0.784 83 E CB 1.999 31.984 29.700 0.476 0.000 1.301 83 E HN 0.833 nan 8.360 nan 0.000 0.454 84 G N 0.466 109.379 108.800 0.188 0.000 2.445 84 G HA2 -0.189 3.772 3.960 0.000 0.000 0.212 84 G HA3 -0.189 3.772 3.960 0.000 0.000 0.212 84 G C -1.251 173.643 174.900 -0.011 0.000 1.217 84 G CA -0.528 44.663 45.100 0.152 0.000 1.002 84 G HN 0.464 nan 8.290 nan 0.000 0.574 85 L N 0.487 121.712 121.223 0.003 0.000 2.477 85 L HA 0.688 5.028 4.340 0.000 0.000 0.272 85 L C -0.025 176.843 176.870 -0.003 0.000 1.157 85 L CA -0.112 54.697 54.840 -0.051 0.000 0.889 85 L CB 0.710 42.724 42.059 -0.077 0.000 1.158 85 L HN 0.949 nan 8.230 nan 0.000 0.473 86 L N 6.317 127.548 121.223 0.014 0.000 2.356 86 L HA 0.565 4.905 4.340 0.000 0.000 0.277 86 L C -1.008 175.882 176.870 0.034 0.000 0.996 86 L CA -0.305 54.572 54.840 0.061 0.000 0.822 86 L CB 1.905 44.050 42.059 0.145 0.000 1.256 86 L HN 0.349 nan 8.230 nan 0.000 0.413 87 V N 6.513 126.419 119.914 -0.014 0.000 2.383 87 V HA 0.465 4.585 4.120 0.000 0.000 0.275 87 V C 0.031 176.072 176.094 -0.088 0.000 1.036 87 V CA -0.409 61.828 62.300 -0.105 0.000 0.889 87 V CB 1.212 32.950 31.823 -0.141 0.000 0.985 87 V HN 0.608 nan 8.190 nan 0.000 0.459 88 L N 4.261 125.423 121.223 -0.102 0.000 2.346 88 L HA 0.828 5.168 4.340 0.000 0.000 0.274 88 L C -0.006 176.759 176.870 -0.174 0.000 1.007 88 L CA -0.174 54.604 54.840 -0.103 0.000 0.818 88 L CB 2.250 44.303 42.059 -0.011 0.000 1.284 88 L HN 0.666 nan 8.230 nan 0.000 0.424 89 T N -0.715 113.679 114.554 -0.268 0.000 2.883 89 T HA 0.274 4.624 4.350 0.000 0.000 0.301 89 T C -0.002 174.522 174.700 -0.294 0.000 1.158 89 T CA -0.631 61.318 62.100 -0.252 0.000 1.007 89 T CB 1.318 70.052 68.868 -0.224 0.000 1.186 89 T HN 0.737 nan 8.240 nan 0.000 0.499 90 N N 2.012 120.619 118.700 -0.155 0.000 2.280 90 N HA 0.080 4.820 4.740 0.000 0.000 0.192 90 N C 0.117 175.623 175.510 -0.007 0.000 1.109 90 N CA -0.127 52.888 53.050 -0.059 0.000 0.855 90 N CB -0.306 38.153 38.487 -0.047 0.000 0.974 90 N HN 0.586 nan 8.380 nan 0.000 0.482 91 N N -0.290 118.374 118.700 -0.059 0.000 2.546 91 N HA 0.332 5.072 4.740 0.000 0.000 0.238 91 N C 1.017 176.527 175.510 0.002 0.000 0.984 91 N CA -0.421 52.623 53.050 -0.011 0.000 0.935 91 N CB 0.731 39.206 38.487 -0.021 0.000 1.122 91 N HN 0.150 nan 8.380 nan 0.000 0.510 92 G N 2.265 111.116 108.800 0.086 0.000 2.450 92 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 92 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 92 G C 1.334 176.279 174.900 0.074 0.000 1.130 92 G CA 0.976 46.158 45.100 0.137 0.000 0.760 92 G HN 0.643 nan 8.290 nan 0.000 0.557 93 A N 0.226 123.073 122.820 0.045 0.000 1.929 93 A HA 0.156 4.476 4.320 0.000 0.000 0.216 93 A C 2.305 179.904 177.584 0.026 0.000 1.176 93 A CA 1.525 53.582 52.037 0.034 0.000 0.628 93 A CB -0.336 18.679 19.000 0.026 0.000 0.816 93 A HN 0.420 nan 8.150 nan 0.000 0.444 94 L N -0.382 120.849 121.223 0.013 0.000 2.027 94 L HA -0.161 4.179 4.340 0.000 0.000 0.206 94 L C 2.452 179.322 176.870 0.001 0.000 1.074 94 L CA 2.460 57.304 54.840 0.008 0.000 0.745 94 L CB -0.711 41.346 42.059 -0.002 0.000 0.898 94 L HN 0.523 nan 8.230 nan 0.000 0.433 95 Q N -0.259 119.523 119.800 -0.030 0.000 2.096 95 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 95 Q C 2.065 178.081 176.000 0.027 0.000 0.982 95 Q CA 2.068 57.849 55.803 -0.036 0.000 0.850 95 Q CB -0.193 28.484 28.738 -0.102 0.000 0.901 95 Q HN 0.658 nan 8.270 nan 0.000 0.422 96 A N 1.167 124.015 122.820 0.047 0.000 1.902 96 A HA -0.209 4.111 4.320 0.000 0.000 0.217 96 A C 2.204 179.813 177.584 0.041 0.000 1.181 96 A CA 1.588 53.656 52.037 0.051 0.000 0.623 96 A CB -0.670 18.361 19.000 0.051 0.000 0.818 96 A HN 0.419 nan 8.150 nan 0.000 0.443 97 R N -0.449 120.072 120.500 0.035 0.000 2.091 97 R HA -0.067 4.274 4.340 0.000 0.000 0.238 97 R C 1.927 178.250 176.300 0.038 0.000 1.136 97 R CA 1.623 57.743 56.100 0.034 0.000 0.959 97 R CB -0.352 29.966 30.300 0.030 0.000 0.856 97 R HN 0.537 nan 8.270 nan 0.000 0.437 98 L N -0.194 121.054 121.223 0.041 0.000 2.217 98 L HA -0.062 4.278 4.340 0.000 0.000 0.211 98 L C 2.076 178.976 176.870 0.050 0.000 1.107 98 L CA 1.540 56.410 54.840 0.051 0.000 0.783 98 L CB -0.173 41.922 42.059 0.060 0.000 0.919 98 L HN 0.407 nan 8.230 nan 0.000 0.442 99 T N -4.635 109.948 114.554 0.048 0.000 3.069 99 T HA 0.008 4.358 4.350 0.000 0.000 0.252 99 T C 0.839 175.570 174.700 0.051 0.000 1.053 99 T CA -0.394 61.738 62.100 0.053 0.000 0.964 99 T CB -0.018 68.885 68.868 0.059 0.000 1.005 99 T HN -0.015 nan 8.240 nan 0.000 0.532 100 Q N 3.630 123.458 119.800 0.047 0.000 2.520 100 Q HA 0.120 4.460 4.340 0.000 0.000 0.320 100 Q C -2.539 173.487 176.000 0.044 0.000 1.104 100 Q CA -1.309 54.520 55.803 0.043 0.000 1.062 100 Q CB -0.182 28.579 28.738 0.038 0.000 1.005 100 Q HN 0.229 nan 8.270 nan 0.000 0.390 101 P HA 0.065 nan 4.420 nan 0.000 0.264 101 P C 0.440 177.764 177.300 0.040 0.000 1.183 101 P CA 1.315 64.440 63.100 0.042 0.000 0.763 101 P CB 0.601 32.323 31.700 0.038 0.000 0.807 102 G N 2.517 111.343 108.800 0.044 0.000 2.176 102 G HA2 -0.344 3.616 3.960 0.000 0.000 0.253 102 G HA3 -0.344 3.616 3.960 0.000 0.000 0.253 102 G C 1.190 176.118 174.900 0.048 0.000 0.979 102 G CA 0.484 45.610 45.100 0.043 0.000 0.641 102 G HN 0.600 nan 8.290 nan 0.000 0.530 103 K N 0.419 120.850 120.400 0.051 0.000 2.160 103 K HA -0.151 4.169 4.320 0.000 0.000 0.206 103 K C 1.514 178.154 176.600 0.068 0.000 1.047 103 K CA 1.433 57.752 56.287 0.053 0.000 0.930 103 K CB -0.133 32.398 32.500 0.052 0.000 0.720 103 K HN 0.276 nan 8.250 nan 0.000 0.450 104 R N 0.319 120.874 120.500 0.090 0.000 3.532 104 R HA -0.101 4.239 4.340 0.000 0.000 0.284 104 R C -0.956 175.458 176.300 0.190 0.000 1.140 104 R CA 1.056 57.242 56.100 0.143 0.000 0.768 104 R CB -3.251 27.111 30.300 0.103 0.000 1.252 104 R HN 0.248 nan 8.270 nan 0.000 0.454 105 T N 0.414 115.045 114.554 0.127 0.000 2.888 105 T HA 0.322 4.672 4.350 0.000 0.000 0.301 105 T C 1.196 175.926 174.700 0.049 0.000 1.001 105 T CA 0.540 62.697 62.100 0.094 0.000 1.147 105 T CB 1.302 70.199 68.868 0.049 0.000 0.931 105 T HN 0.393 nan 8.240 nan 0.000 0.541 106 G N 2.950 111.756 108.800 0.009 0.000 2.365 106 G HA2 0.372 4.332 3.960 0.000 0.000 0.249 106 G HA3 0.372 4.332 3.960 0.000 0.000 0.249 106 G C -0.427 174.322 174.900 -0.251 0.000 1.288 106 G CA -0.475 44.432 45.100 -0.321 0.000 0.887 106 G HN 0.624 nan 8.290 nan 0.000 0.524 107 K N 1.856 122.051 120.400 -0.343 0.000 2.482 107 K HA 0.409 4.730 4.320 0.000 0.000 0.251 107 K C -0.864 175.501 176.600 -0.391 0.000 0.936 107 K CA -0.630 55.458 56.287 -0.332 0.000 0.791 107 K CB 2.641 34.946 32.500 -0.325 0.000 1.213 107 K HN 0.368 nan 8.250 nan 0.000 0.428 108 I N 3.287 123.639 120.570 -0.364 0.000 2.378 108 I HA 0.363 4.533 4.170 0.000 0.000 0.291 108 I C -0.994 174.963 176.117 -0.267 0.000 0.992 108 I CA -0.890 60.278 61.300 -0.220 0.000 1.154 108 I CB 0.790 38.762 38.000 -0.046 0.000 1.315 108 I HN 0.467 nan 8.210 nan 0.000 0.448 109 Y N 4.647 124.947 120.300 -0.000 0.000 2.485 109 Y HA 0.502 5.052 4.550 0.000 0.000 0.345 109 Y C -0.849 175.033 175.900 -0.031 0.000 0.998 109 Y CA -0.792 57.361 58.100 0.089 0.000 1.059 109 Y CB 1.672 40.175 38.460 0.072 0.000 1.234 109 Y HN 0.317 nan 8.280 nan 0.000 0.461 110 Y N 1.224 121.763 120.300 0.399 0.000 2.335 110 Y HA 0.617 5.167 4.550 0.000 0.000 0.338 110 Y C -0.662 175.491 175.900 0.422 0.000 0.977 110 Y CA -0.970 57.356 58.100 0.377 0.000 1.114 110 Y CB 1.575 40.221 38.460 0.310 0.000 1.182 110 Y HN 0.237 nan 8.280 nan 0.000 0.463 111 V N 3.973 124.128 119.914 0.402 0.000 2.483 111 V HA 0.315 4.435 4.120 0.000 0.000 0.297 111 V C -0.577 175.331 176.094 -0.309 0.000 1.027 111 V CA -1.128 61.213 62.300 0.068 0.000 0.855 111 V CB 1.642 33.467 31.823 0.004 0.000 0.995 111 V HN 0.683 nan 8.190 nan 0.000 0.424 112 Q N 3.288 122.598 119.800 -0.818 0.000 2.274 112 Q HA 0.665 5.005 4.340 0.000 0.000 0.256 112 Q C -0.766 174.893 176.000 -0.568 0.000 0.927 112 Q CA -0.391 54.657 55.803 -1.257 0.000 0.939 112 Q CB 1.831 29.613 28.738 -1.594 0.000 1.201 112 Q HN 0.835 nan 8.270 nan 0.000 0.426 113 V N 0.619 120.284 119.914 -0.414 0.000 2.960 113 V HA 0.557 4.677 4.120 0.000 0.000 0.315 113 V C -0.642 175.377 176.094 -0.126 0.000 1.087 113 V CA -1.046 61.141 62.300 -0.188 0.000 0.982 113 V CB 1.880 33.663 31.823 -0.067 0.000 1.039 113 V HN 0.805 nan 8.190 nan 0.000 0.437 114 E N 2.089 122.265 120.200 -0.040 0.000 2.373 114 E HA 0.530 4.880 4.350 0.000 0.000 0.267 114 E C 0.654 177.331 176.600 0.128 0.000 1.032 114 E CA 0.614 57.015 56.400 0.002 0.000 0.889 114 E CB 0.877 30.570 29.700 -0.011 0.000 0.984 114 E HN 1.601 nan 8.360 nan 0.000 0.425 115 G N 1.892 110.755 108.800 0.105 0.000 2.782 115 G HA2 -0.230 3.730 3.960 0.000 0.000 0.228 115 G HA3 -0.230 3.730 3.960 0.000 0.000 0.228 115 G C -0.799 174.164 174.900 0.106 0.000 1.372 115 G CA -0.725 44.493 45.100 0.198 0.000 0.862 115 G HN 0.384 nan 8.290 nan 0.000 0.547 116 I N 1.865 122.475 120.570 0.067 0.000 2.390 116 I HA 0.413 4.583 4.170 0.000 0.000 0.283 116 I C -2.033 173.809 176.117 -0.459 0.000 1.016 116 I CA -1.882 59.334 61.300 -0.140 0.000 1.151 116 I CB 1.790 39.751 38.000 -0.066 0.000 1.293 116 I HN 0.228 nan 8.210 nan 0.000 0.458 117 P HA 0.036 nan 4.420 nan 0.000 0.261 117 P C 0.098 177.064 177.300 -0.556 0.000 1.173 117 P CA 0.056 62.326 63.100 -1.383 0.000 0.760 117 P CB 0.156 31.349 31.700 -0.844 0.000 0.783 118 T N -0.152 114.197 114.554 -0.341 0.000 2.788 118 T HA 0.076 4.426 4.350 0.000 0.000 0.287 118 T C 1.222 175.874 174.700 -0.081 0.000 1.007 118 T CA -0.340 61.702 62.100 -0.098 0.000 1.005 118 T CB 0.648 69.535 68.868 0.032 0.000 1.012 118 T HN 0.232 nan 8.240 nan 0.000 0.530 119 Q N 0.329 120.106 119.800 -0.040 0.000 2.124 119 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 119 Q C 1.791 177.786 176.000 -0.008 0.000 0.977 119 Q CA 2.325 58.111 55.803 -0.028 0.000 0.850 119 Q CB -0.839 27.890 28.738 -0.015 0.000 0.901 119 Q HN 0.934 nan 8.270 nan 0.000 0.429 120 D N -0.910 119.497 120.400 0.012 0.000 2.117 120 D HA -0.119 4.521 4.640 0.000 0.000 0.197 120 D C 1.637 177.964 176.300 0.045 0.000 0.987 120 D CA 1.534 55.552 54.000 0.030 0.000 0.829 120 D CB -0.274 40.551 40.800 0.042 0.000 0.961 120 D HN 0.354 nan 8.370 nan 0.000 0.460 121 A N 0.026 122.882 122.820 0.060 0.000 1.902 121 A HA -0.065 4.255 4.320 0.000 0.000 0.217 121 A C 2.378 179.982 177.584 0.033 0.000 1.181 121 A CA 1.024 53.116 52.037 0.093 0.000 0.623 121 A CB -0.810 18.292 19.000 0.170 0.000 0.818 121 A HN 0.372 nan 8.150 nan 0.000 0.443 122 L N -1.036 120.174 121.223 -0.021 0.000 2.093 122 L HA -0.178 4.162 4.340 0.000 0.000 0.208 122 L C 2.602 179.471 176.870 -0.001 0.000 1.085 122 L CA 1.708 56.531 54.840 -0.027 0.000 0.755 122 L CB -0.436 41.593 42.059 -0.050 0.000 0.904 122 L HN 0.550 nan 8.230 nan 0.000 0.435 123 E N 0.237 120.441 120.200 0.006 0.000 2.118 123 E HA -0.246 4.104 4.350 0.000 0.000 0.195 123 E C 2.195 178.808 176.600 0.022 0.000 0.992 123 E CA 1.223 57.630 56.400 0.013 0.000 0.804 123 E CB 0.022 29.730 29.700 0.014 0.000 0.741 123 E HN 0.467 nan 8.360 nan 0.000 0.458 124 A N 0.533 123.373 122.820 0.033 0.000 1.898 124 A HA -0.116 4.205 4.320 0.000 0.000 0.216 124 A C 2.134 179.736 177.584 0.029 0.000 1.181 124 A CA 0.953 53.014 52.037 0.041 0.000 0.620 124 A CB -0.534 18.507 19.000 0.069 0.000 0.819 124 A HN 0.285 nan 8.150 nan 0.000 0.442 125 L N -1.079 120.161 121.223 0.029 0.000 2.093 125 L HA -0.171 4.169 4.340 0.000 0.000 0.208 125 L C 2.832 179.713 176.870 0.019 0.000 1.085 125 L CA 1.315 56.167 54.840 0.019 0.000 0.755 125 L CB -0.451 41.619 42.059 0.017 0.000 0.904 125 L HN 0.343 nan 8.230 nan 0.000 0.435 126 R N -0.232 120.281 120.500 0.021 0.000 2.081 126 R HA -0.104 4.237 4.340 0.000 0.000 0.235 126 R C 2.010 178.326 176.300 0.026 0.000 1.131 126 R CA 1.347 57.463 56.100 0.027 0.000 0.960 126 R CB -0.253 30.060 30.300 0.021 0.000 0.856 126 R HN 0.447 nan 8.270 nan 0.000 0.436 127 N N -0.647 118.064 118.700 0.019 0.000 2.402 127 N HA 0.038 4.778 4.740 0.000 0.000 0.174 127 N C 0.427 175.942 175.510 0.009 0.000 1.027 127 N CA 1.124 54.183 53.050 0.014 0.000 0.891 127 N CB 1.065 39.560 38.487 0.013 0.000 1.016 127 N HN 0.261 nan 8.380 nan 0.000 0.439 128 G N 0.609 109.411 108.800 0.003 0.000 2.351 128 G HA2 0.149 4.109 3.960 0.000 0.000 0.472 128 G HA3 0.149 4.109 3.960 0.000 0.000 0.472 128 G C -1.055 173.824 174.900 -0.036 0.000 1.570 128 G CA -0.455 44.637 45.100 -0.014 0.000 0.921 128 G HN 0.158 nan 8.290 nan 0.000 0.674 129 V N -1.451 118.408 119.914 -0.093 0.000 3.074 129 V HA 0.974 5.094 4.120 0.000 0.000 0.314 129 V C 0.099 176.067 176.094 -0.210 0.000 1.117 129 V CA -0.781 61.405 62.300 -0.190 0.000 1.014 129 V CB 1.990 33.562 31.823 -0.418 0.000 1.057 129 V HN 1.110 nan 8.190 nan 0.000 0.438 130 T N 4.085 118.515 114.554 -0.207 0.000 2.801 130 T HA 0.614 4.964 4.350 0.000 0.000 0.306 130 T C -0.035 174.599 174.700 -0.110 0.000 1.020 130 T CA -0.140 61.899 62.100 -0.100 0.000 0.948 130 T CB 0.261 69.129 68.868 -0.000 0.000 0.962 130 T HN 0.578 nan 8.240 nan 0.000 0.465 131 L N 2.884 124.047 121.223 -0.101 0.000 2.488 131 L HA 0.351 4.691 4.340 0.000 0.000 0.249 131 L C 2.043 178.927 176.870 0.022 0.000 1.151 131 L CA -1.021 53.804 54.840 -0.025 0.000 0.806 131 L CB 0.385 42.420 42.059 -0.039 0.000 1.261 131 L HN 0.556 nan 8.230 nan 0.000 0.484 132 N N 0.335 119.058 118.700 0.037 0.000 2.364 132 N HA -0.202 4.538 4.740 0.000 0.000 0.183 132 N C 0.606 176.128 175.510 0.019 0.000 1.022 132 N CA 1.313 54.382 53.050 0.031 0.000 0.883 132 N CB -0.634 37.871 38.487 0.030 0.000 0.965 132 N HN 0.668 nan 8.380 nan 0.000 0.438 133 D N -1.697 118.711 120.400 0.013 0.000 2.388 133 D HA 0.346 4.986 4.640 0.000 0.000 0.221 133 D C 0.767 177.071 176.300 0.006 0.000 1.133 133 D CA -0.084 53.922 54.000 0.011 0.000 0.831 133 D CB -0.150 40.657 40.800 0.011 0.000 0.962 133 D HN 0.420 nan 8.370 nan 0.000 0.502 134 G N 0.624 109.425 108.800 0.003 0.000 2.541 134 G HA2 -0.061 3.899 3.960 0.000 0.000 0.686 134 G HA3 -0.061 3.899 3.960 0.000 0.000 0.686 134 G C -2.976 171.915 174.900 -0.015 0.000 1.286 134 G CA -0.979 44.121 45.100 -0.001 0.000 0.894 134 G HN 0.079 nan 8.290 nan 0.000 0.575 135 P HA 0.328 nan 4.420 nan 0.000 0.268 135 P C 0.657 177.944 177.300 -0.022 0.000 1.208 135 P CA 0.596 63.681 63.100 -0.025 0.000 0.777 135 P CB 0.367 32.061 31.700 -0.011 0.000 0.875 136 T N -0.070 114.464 114.554 -0.034 0.000 2.907 136 T HA 0.517 4.867 4.350 0.000 0.000 0.284 136 T C 0.463 175.167 174.700 0.006 0.000 1.004 136 T CA -0.910 61.181 62.100 -0.015 0.000 1.063 136 T CB 0.282 69.132 68.868 -0.031 0.000 0.992 136 T HN 0.121 nan 8.240 nan 0.000 0.483 137 L N 2.424 123.665 121.223 0.030 0.000 2.473 137 L HA 0.319 4.659 4.340 0.000 0.000 0.268 137 L C -1.889 175.013 176.870 0.054 0.000 1.215 137 L CA -2.021 52.845 54.840 0.043 0.000 0.823 137 L CB -0.327 41.773 42.059 0.069 0.000 1.099 137 L HN 0.481 nan 8.230 nan 0.000 0.483 138 P HA 0.201 nan 4.420 nan 0.000 0.269 138 P C -1.068 176.300 177.300 0.115 0.000 1.215 138 P CA -0.046 63.083 63.100 0.049 0.000 0.780 138 P CB 0.816 32.526 31.700 0.017 0.000 0.898 139 A N 1.476 124.364 122.820 0.113 0.000 2.594 139 A HA 0.746 5.066 4.320 0.000 0.000 0.291 139 A C -0.334 177.321 177.584 0.117 0.000 1.105 139 A CA -0.402 51.730 52.037 0.157 0.000 0.694 139 A CB 1.214 20.277 19.000 0.106 0.000 1.291 139 A HN 0.543 nan 8.150 nan 0.000 0.410 140 G N -0.608 108.263 108.800 0.118 0.000 2.395 140 G HA2 0.707 4.667 3.960 0.000 0.000 0.283 140 G HA3 0.707 4.667 3.960 0.000 0.000 0.283 140 G C -0.242 174.677 174.900 0.030 0.000 1.178 140 G CA 0.278 45.417 45.100 0.066 0.000 0.837 140 G HN 1.959 nan 8.290 nan 0.000 0.518 141 A N 2.129 124.957 122.820 0.012 0.000 2.485 141 A HA 0.691 5.011 4.320 0.000 0.000 0.285 141 A C -0.880 176.695 177.584 -0.016 0.000 1.045 141 A CA -0.644 51.389 52.037 -0.006 0.000 0.792 141 A CB 1.589 20.587 19.000 -0.004 0.000 1.307 141 A HN 0.504 nan 8.150 nan 0.000 0.406 142 E N 1.857 122.042 120.200 -0.025 0.000 2.292 142 E HA 0.398 4.749 4.350 0.000 0.000 0.272 142 E C -1.061 175.529 176.600 -0.017 0.000 0.881 142 E CA -0.620 55.768 56.400 -0.021 0.000 0.754 142 E CB 2.172 31.863 29.700 -0.014 0.000 1.201 142 E HN 0.659 nan 8.360 nan 0.000 0.425 143 L N 1.988 123.198 121.223 -0.021 0.000 2.453 143 L HA 0.229 4.569 4.340 0.000 0.000 0.272 143 L C 0.325 177.208 176.870 0.022 0.000 1.182 143 L CA -0.175 54.660 54.840 -0.008 0.000 0.858 143 L CB 0.457 42.497 42.059 -0.033 0.000 1.120 143 L HN 0.319 nan 8.230 nan 0.000 0.474 144 V N -0.844 119.108 119.914 0.064 0.000 3.130 144 V HA 0.561 4.682 4.120 0.000 0.000 0.310 144 V C -0.851 175.275 176.094 0.053 0.000 1.158 144 V CA -1.216 61.122 62.300 0.064 0.000 1.029 144 V CB 2.000 33.891 31.823 0.112 0.000 1.057 144 V HN 0.548 nan 8.190 nan 0.000 0.436 145 D N 1.125 121.515 120.400 -0.017 0.000 2.368 145 D HA 0.220 4.860 4.640 0.000 0.000 0.240 145 D C 0.078 176.249 176.300 -0.215 0.000 1.169 145 D CA 0.086 54.039 54.000 -0.077 0.000 0.906 145 D CB 0.567 41.304 40.800 -0.104 0.000 1.187 145 D HN 0.908 nan 8.370 nan 0.000 0.435 146 E N 1.122 121.127 120.200 -0.325 0.000 2.406 146 E HA 0.090 4.440 4.350 0.000 0.000 0.258 146 E C -2.107 174.017 176.600 -0.793 0.000 1.043 146 E CA -1.397 54.525 56.400 -0.796 0.000 0.929 146 E CB 0.270 29.608 29.700 -0.604 0.000 0.969 146 E HN 0.106 nan 8.360 nan 0.000 0.462 147 P HA 0.029 nan 4.420 nan 0.000 0.271 147 P C -0.288 176.380 177.300 -1.052 0.000 1.216 147 P CA -0.049 62.342 63.100 -1.182 0.000 0.771 147 P CB 1.348 31.828 31.700 -2.033 0.000 0.864 148 A N 3.814 126.246 122.820 -0.647 0.000 2.067 148 A HA -0.107 4.213 4.320 0.000 0.000 0.219 148 A C 1.634 179.070 177.584 -0.246 0.000 1.158 148 A CA 0.705 52.525 52.037 -0.361 0.000 0.661 148 A CB -1.188 17.706 19.000 -0.177 0.000 0.801 148 A HN 0.831 nan 8.150 nan 0.000 0.452 149 W N -0.885 120.319 121.300 -0.160 0.000 2.800 149 W HA 0.252 4.912 4.660 0.000 0.000 0.249 149 W C 0.414 176.897 176.519 -0.059 0.000 1.294 149 W CA -0.448 56.859 57.345 -0.064 0.000 1.402 149 W CB -1.001 28.451 29.460 -0.014 0.000 1.126 149 W HN 0.223 nan 8.180 nan 0.000 0.652 150 L N 2.980 123.851 121.223 -0.587 0.000 2.543 150 L HA 0.018 4.358 4.340 0.000 0.000 0.285 150 L C 0.024 176.762 176.870 -0.220 0.000 1.236 150 L CA 0.126 54.544 54.840 -0.704 0.000 0.871 150 L CB 0.130 41.515 42.059 -1.123 0.000 1.121 150 L HN 0.168 nan 8.230 nan 0.000 0.501 151 W N 4.450 125.740 121.300 -0.016 0.000 2.578 151 W HA 0.769 5.429 4.660 0.000 0.000 0.346 151 W C -2.399 174.129 176.519 0.015 0.000 1.075 151 W CA -2.418 54.935 57.345 0.013 0.000 1.233 151 W CB -0.684 28.806 29.460 0.051 0.000 1.358 151 W HN 0.446 nan 8.180 nan 0.000 0.574 152 P HA 0.144 nan 4.420 nan 0.000 0.274 152 P C -0.597 176.823 177.300 0.200 0.000 1.231 152 P CA -0.442 62.717 63.100 0.098 0.000 0.790 152 P CB 1.024 32.779 31.700 0.092 0.000 0.951 153 R N 2.011 122.575 120.500 0.107 0.000 2.539 153 R HA 0.149 4.489 4.340 0.000 0.000 0.275 153 R C 0.306 176.669 176.300 0.105 0.000 1.077 153 R CA -0.250 55.917 56.100 0.111 0.000 1.097 153 R CB 0.191 30.442 30.300 -0.081 0.000 1.018 153 R HN 0.553 nan 8.270 nan 0.000 0.483 154 N N 5.324 124.120 118.700 0.161 0.000 2.476 154 N HA 0.304 5.045 4.740 0.000 0.000 0.257 154 N C -2.355 173.278 175.510 0.205 0.000 0.970 154 N CA -1.506 51.638 53.050 0.156 0.000 0.938 154 N CB 1.389 39.977 38.487 0.168 0.000 1.144 154 N HN 0.429 nan 8.380 nan 0.000 0.500 155 P HA 0.393 nan 4.420 nan 0.000 0.276 155 P C -2.831 174.474 177.300 0.007 0.000 1.252 155 P CA -1.207 61.937 63.100 0.073 0.000 0.802 155 P CB 0.253 31.997 31.700 0.074 0.000 1.035 156 P HA 0.077 nan 4.420 nan 0.000 0.271 156 P C 0.164 177.437 177.300 -0.044 0.000 1.233 156 P CA -0.125 62.968 63.100 -0.011 0.000 0.789 156 P CB 0.157 31.862 31.700 0.009 0.000 0.951 157 I N 2.006 122.543 120.570 -0.056 0.000 2.662 157 I HA -0.028 4.142 4.170 0.000 0.000 0.285 157 I C 1.278 177.368 176.117 -0.044 0.000 1.161 157 I CA 0.434 61.691 61.300 -0.071 0.000 1.415 157 I CB -0.437 37.516 38.000 -0.078 0.000 1.385 157 I HN 0.379 nan 8.210 nan 0.000 0.552 161 K N -0.433 119.961 120.400 -0.009 0.000 8.125 161 K HA -0.276 4.044 4.320 0.000 0.000 0.489 161 K C 2.219 178.816 176.600 -0.006 0.000 0.360 161 K CA 2.977 59.260 56.287 -0.007 0.000 1.963 161 K CB -2.440 nan 32.500 nan 0.000 0.652 161 K HN 2.259 nan 8.250 nan 0.000 0.914 162 S N 0.420 116.115 115.700 -0.008 0.000 2.383 162 S HA 0.360 4.830 4.470 0.000 0.000 0.227 162 S C 1.286 175.882 174.600 -0.007 0.000 1.026 162 S CA 1.832 60.027 58.200 -0.007 0.000 0.981 162 S CB -0.635 62.559 63.200 -0.009 0.000 0.818 162 S HN 2.001 nan 8.310 nan 0.000 0.472 163 I N 3.391 123.955 120.570 -0.009 0.000 2.330 163 I HA 0.706 4.876 4.170 0.000 0.000 0.289 163 I C -2.055 174.057 176.117 -0.008 0.000 1.001 163 I CA -2.680 58.615 61.300 -0.008 0.000 1.193 163 I CB 0.436 nan 38.000 nan 0.000 1.345 163 I HN 0.220 nan 8.210 nan 0.000 0.461 164 P HA 0.531 nan 4.420 nan 0.000 0.274 164 P C -0.113 177.179 177.300 -0.014 0.000 1.246 164 P CA 0.196 63.294 63.100 -0.003 0.000 0.795 164 P CB 1.043 32.746 31.700 0.006 0.000 1.006 165 T N -2.537 111.999 114.554 -0.030 0.000 2.916 165 T HA 0.663 5.013 4.350 0.000 0.000 0.292 165 T C -0.394 174.261 174.700 -0.074 0.000 1.055 165 T CA -0.630 61.425 62.100 -0.076 0.000 1.009 165 T CB 1.177 69.966 68.868 -0.131 0.000 1.118 165 T HN 0.341 nan 8.240 nan 0.000 0.497 166 S N -0.081 115.535 115.700 -0.141 0.000 2.632 166 S HA 0.698 5.168 4.470 0.000 0.000 0.289 166 S C -1.766 172.700 174.600 -0.223 0.000 1.115 166 S CA -0.932 57.212 58.200 -0.092 0.000 0.889 166 S CB 1.102 64.250 63.200 -0.087 0.000 1.116 166 S HN 0.785 nan 8.310 nan 0.000 0.486 167 W N 1.493 122.757 121.300 -0.059 0.000 2.632 167 W HA 0.695 5.355 4.660 0.000 0.000 0.328 167 W C -0.921 175.580 176.519 -0.030 0.000 1.044 167 W CA -0.501 56.821 57.345 -0.038 0.000 1.225 167 W CB 0.869 30.300 29.460 -0.047 0.000 1.396 167 W HN 0.308 nan 8.180 nan 0.000 0.499 168 L N 3.040 124.380 121.223 0.195 0.000 2.342 168 L HA 0.545 4.885 4.340 0.000 0.000 0.271 168 L C -0.101 176.810 176.870 0.069 0.000 1.008 168 L CA -1.353 53.539 54.840 0.087 0.000 0.818 168 L CB 1.841 43.900 42.059 -0.001 0.000 1.296 168 L HN 0.265 nan 8.230 nan 0.000 0.427 169 K N 3.569 123.932 120.400 -0.061 0.000 2.263 169 K HA 0.603 4.923 4.320 0.000 0.000 0.272 169 K C -1.317 175.200 176.600 -0.139 0.000 1.033 169 K CA -0.371 55.744 56.287 -0.287 0.000 0.884 169 K CB 0.976 33.249 32.500 -0.378 0.000 1.107 169 K HN 0.544 nan 8.250 nan 0.000 0.460 170 I N 3.373 123.892 120.570 -0.086 0.000 2.465 170 I HA 0.210 4.380 4.170 0.000 0.000 0.291 170 I C -0.609 175.545 176.117 0.061 0.000 1.014 170 I CA -0.803 60.508 61.300 0.018 0.000 1.093 170 I CB 2.413 40.445 38.000 0.053 0.000 1.267 170 I HN 0.552 nan 8.210 nan 0.000 0.431 171 T N 7.065 121.634 114.554 0.025 0.000 2.815 171 T HA 0.583 4.933 4.350 0.000 0.000 0.289 171 T C -0.291 174.367 174.700 -0.069 0.000 1.000 171 T CA -0.437 61.633 62.100 -0.050 0.000 0.958 171 T CB 0.966 69.794 68.868 -0.066 0.000 0.944 171 T HN 0.258 nan 8.240 nan 0.000 0.442 172 L N 2.706 123.857 121.223 -0.120 0.000 2.333 172 L HA 0.525 4.865 4.340 0.000 0.000 0.269 172 L C -0.490 176.169 176.870 -0.352 0.000 1.010 172 L CA -1.058 53.744 54.840 -0.063 0.000 0.818 172 L CB 1.890 44.031 42.059 0.136 0.000 1.306 172 L HN 0.745 nan 8.230 nan 0.000 0.430 173 Y N -0.334 120.010 120.300 0.073 0.000 2.706 173 Y HA 0.221 4.771 4.550 0.000 0.000 0.255 173 Y C 0.150 176.082 175.900 0.052 0.000 1.163 173 Y CA -0.567 57.565 58.100 0.053 0.000 1.174 173 Y CB 0.625 39.105 38.460 0.034 0.000 1.200 173 Y HN 0.537 nan 8.280 nan 0.000 0.544 174 E N -1.374 118.913 120.200 0.144 0.000 2.449 174 E HA 0.754 5.104 4.350 0.000 0.000 0.278 174 E C -0.379 176.279 176.600 0.097 0.000 0.992 174 E CA -1.540 54.925 56.400 0.109 0.000 0.807 174 E CB 1.771 31.527 29.700 0.092 0.000 1.350 174 E HN 0.024 nan 8.360 nan 0.000 0.462 175 G N 1.229 110.079 108.800 0.083 0.000 4.729 175 G HA2 0.281 4.241 3.960 0.000 0.000 0.258 175 G HA3 0.281 4.241 3.960 0.000 0.000 0.258 175 G C -0.501 174.436 174.900 0.062 0.000 1.188 175 G CA -0.576 44.577 45.100 0.087 0.000 0.866 175 G HN 0.159 nan 8.290 nan 0.000 0.562 176 R N 0.226 120.753 120.500 0.045 0.000 2.707 176 R HA 0.167 4.507 4.340 0.000 0.000 0.270 176 R C 0.575 176.890 176.300 0.026 0.000 1.083 176 R CA -0.567 55.552 56.100 0.032 0.000 1.182 176 R CB 0.463 30.776 30.300 0.022 0.000 1.084 176 R HN 0.358 nan 8.270 nan 0.000 0.528 177 N N 1.434 120.149 118.700 0.024 0.000 2.365 177 N HA -0.127 4.613 4.740 0.000 0.000 0.265 177 N C -0.535 174.982 175.510 0.011 0.000 1.288 177 N CA 0.682 53.745 53.050 0.022 0.000 0.869 177 N CB 0.279 38.778 38.487 0.021 0.000 1.071 177 N HN 0.456 nan 8.380 nan 0.000 0.480 178 R N 1.002 121.507 120.500 0.008 0.000 3.405 178 R HA -0.322 4.018 4.340 0.000 0.000 0.258 178 R C 0.911 177.191 176.300 -0.033 0.000 1.030 178 R CA 0.876 56.970 56.100 -0.010 0.000 0.691 178 R CB -1.485 28.816 30.300 0.001 0.000 1.093 178 R HN 0.779 nan 8.270 nan 0.000 0.448 179 Q N 0.508 120.282 119.800 -0.044 0.000 2.050 179 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 179 Q C 1.809 177.753 176.000 -0.094 0.000 0.980 179 Q CA 2.011 57.781 55.803 -0.054 0.000 0.840 179 Q CB 0.162 28.878 28.738 -0.036 0.000 0.898 179 Q HN 0.427 nan 8.270 nan 0.000 0.424 180 V N 0.909 120.713 119.914 -0.183 0.000 2.343 180 V HA -0.295 3.825 4.120 0.000 0.000 0.247 180 V C 2.323 178.344 176.094 -0.121 0.000 1.051 180 V CA 2.177 64.346 62.300 -0.219 0.000 1.036 180 V CB -0.594 30.960 31.823 -0.449 0.000 0.654 180 V HN 0.353 nan 8.190 nan 0.000 0.451 181 R N -0.306 120.135 120.500 -0.098 0.000 2.091 181 R HA -0.136 4.204 4.340 0.000 0.000 0.238 181 R C 2.554 178.842 176.300 -0.019 0.000 1.136 181 R CA 1.556 57.628 56.100 -0.047 0.000 0.959 181 R CB -0.358 29.924 30.300 -0.030 0.000 0.856 181 R HN 0.476 nan 8.270 nan 0.000 0.437 182 R N 0.013 120.504 120.500 -0.016 0.000 2.092 182 R HA -0.030 4.310 4.340 0.000 0.000 0.231 182 R C 2.299 178.619 176.300 0.034 0.000 1.119 182 R CA 1.385 57.493 56.100 0.013 0.000 0.970 182 R CB -0.165 30.140 30.300 0.008 0.000 0.864 182 R HN 0.239 nan 8.270 nan 0.000 0.440 183 M N -0.097 119.502 119.600 -0.001 0.000 2.132 183 M HA -0.128 4.352 4.480 0.000 0.000 0.263 183 M C 2.464 178.801 176.300 0.062 0.000 1.065 183 M CA 2.108 57.410 55.300 0.003 0.000 1.122 183 M CB -0.373 32.207 32.600 -0.033 0.000 1.365 183 M HN 0.253 nan 8.290 nan 0.000 0.411 184 T N -1.458 113.121 114.554 0.043 0.000 2.857 184 T HA 0.052 4.403 4.350 0.000 0.000 0.266 184 T C 1.891 176.653 174.700 0.103 0.000 1.048 184 T CA 1.027 63.175 62.100 0.080 0.000 1.139 184 T CB -0.537 68.357 68.868 0.043 0.000 0.874 184 T HN 0.338 nan 8.240 nan 0.000 0.455 185 A N 1.450 124.307 122.820 0.061 0.000 1.908 185 A HA -0.152 4.168 4.320 0.000 0.000 0.218 185 A C 2.183 179.795 177.584 0.045 0.000 1.181 185 A CA 2.118 54.173 52.037 0.030 0.000 0.627 185 A CB -1.404 17.604 19.000 0.014 0.000 0.818 185 A HN 0.791 nan 8.150 nan 0.000 0.445 186 H N -0.002 119.063 119.070 -0.008 0.000 2.390 186 H HA -0.104 4.452 4.556 0.000 0.000 0.298 186 H C 1.677 177.005 175.328 -0.000 0.000 1.106 186 H CA 2.284 58.328 56.048 -0.007 0.000 1.297 186 H CB 0.006 29.770 29.762 0.003 0.000 1.375 186 H HN 0.354 nan 8.280 nan 0.000 0.509 187 V N -2.793 117.239 119.914 0.197 0.000 3.623 187 V HA 0.380 4.500 4.120 0.000 0.000 0.271 187 V C 1.489 177.616 176.094 0.055 0.000 1.248 187 V CA 0.674 63.080 62.300 0.177 0.000 1.156 187 V CB -0.178 31.800 31.823 0.259 0.000 0.870 187 V HN 0.665 nan 8.190 nan 0.000 0.453 188 G N 0.211 108.933 108.800 -0.129 0.000 2.131 188 G HA2 -0.216 3.744 3.960 0.000 0.000 0.201 188 G HA3 -0.216 3.744 3.960 0.000 0.000 0.201 188 G C -0.407 173.942 174.900 -0.920 0.000 1.000 188 G CA 0.101 44.900 45.100 -0.502 0.000 0.680 188 G HN 0.620 nan 8.290 nan 0.000 0.514 189 F N 1.440 121.374 119.950 -0.028 0.000 2.809 189 F HA 0.382 4.909 4.527 0.000 0.000 0.369 189 F C -2.062 173.706 175.800 -0.054 0.000 1.225 189 F CA -2.116 55.858 58.000 -0.044 0.000 1.201 189 F CB 2.045 41.019 39.000 -0.043 0.000 1.527 189 F HN -0.110 nan 8.300 nan 0.000 0.565 190 P HA 0.046 nan 4.420 nan 0.000 0.268 190 P C 0.068 177.356 177.300 -0.019 0.000 1.205 190 P CA 0.043 63.140 63.100 -0.006 0.000 0.771 190 P CB 0.894 32.574 31.700 -0.035 0.000 0.858 191 T N 3.353 117.886 114.554 -0.034 0.000 2.870 191 T HA 0.140 4.490 4.350 0.000 0.000 0.300 191 T C 1.530 176.179 174.700 -0.086 0.000 0.989 191 T CA 0.080 62.136 62.100 -0.072 0.000 1.139 191 T CB 0.053 68.885 68.868 -0.060 0.000 0.920 191 T HN 0.279 nan 8.240 nan 0.000 0.537 192 L N 2.473 123.609 121.223 -0.146 0.000 2.425 192 L HA 0.337 4.678 4.340 0.000 0.000 0.215 192 L C 1.227 178.007 176.870 -0.150 0.000 1.065 192 L CA 0.554 55.305 54.840 -0.147 0.000 0.842 192 L CB 0.170 42.115 42.059 -0.189 0.000 1.033 192 L HN 0.384 nan 8.230 nan 0.000 0.474 193 R N 0.121 120.505 120.500 -0.194 0.000 2.626 193 R HA 0.561 4.902 4.340 0.000 0.000 0.274 193 R C -1.878 174.400 176.300 -0.037 0.000 1.031 193 R CA -0.732 55.304 56.100 -0.108 0.000 0.898 193 R CB 2.948 33.169 30.300 -0.132 0.000 1.222 193 R HN -0.186 nan 8.270 nan 0.000 0.455 194 L N 4.167 125.450 121.223 0.100 0.000 2.404 194 L HA 0.562 4.902 4.340 0.000 0.000 0.272 194 L C -1.418 175.634 176.870 0.304 0.000 0.980 194 L CA -0.269 54.674 54.840 0.172 0.000 0.836 194 L CB 1.610 43.732 42.059 0.105 0.000 1.238 194 L HN 0.572 nan 8.230 nan 0.000 0.408 195 I N 4.709 125.526 120.570 0.412 0.000 2.382 195 I HA 0.457 4.628 4.170 0.000 0.000 0.286 195 I C -0.016 176.417 176.117 0.527 0.000 1.002 195 I CA -0.711 60.877 61.300 0.480 0.000 1.135 195 I CB 1.616 39.910 38.000 0.490 0.000 1.288 195 I HN 0.562 nan 8.210 nan 0.000 0.448 196 R N 4.650 125.401 120.500 0.419 0.000 2.267 196 R HA 0.120 4.461 4.340 0.000 0.000 0.319 196 R C -0.009 176.421 176.300 0.217 0.000 1.067 196 R CA 0.107 56.341 56.100 0.224 0.000 0.936 196 R CB 0.522 30.884 30.300 0.103 0.000 1.006 196 R HN 0.635 nan 8.270 nan 0.000 0.452 197 Y N 3.376 123.734 120.300 0.096 0.000 2.441 197 Y HA 0.365 4.915 4.550 0.000 0.000 0.288 197 Y C -0.081 175.829 175.900 0.016 0.000 1.118 197 Y CA 0.853 59.034 58.100 0.134 0.000 1.215 197 Y CB 0.880 39.530 38.460 0.318 0.000 1.118 197 Y HN 0.645 nan 8.280 nan 0.000 0.547 198 A N 0.547 123.376 122.820 0.015 0.000 2.572 198 A HA 0.656 4.977 4.320 0.000 0.000 0.295 198 A C -1.592 175.939 177.584 -0.087 0.000 1.072 198 A CA -0.724 51.289 52.037 -0.041 0.000 0.691 198 A CB 1.383 20.420 19.000 0.061 0.000 1.291 198 A HN 0.209 nan 8.150 nan 0.000 0.404 199 M N 2.260 121.839 119.600 -0.036 0.000 2.182 199 M HA 0.518 4.998 4.480 0.000 0.000 0.266 199 M C 0.648 176.950 176.300 0.004 0.000 0.989 199 M CA 1.076 56.360 55.300 -0.028 0.000 1.003 199 M CB 1.307 33.915 32.600 0.012 0.000 1.812 199 M HN 2.371 nan 8.290 nan 0.000 0.472 200 G N 3.652 112.431 108.800 -0.034 0.000 2.685 200 G HA2 -0.332 3.628 3.960 0.000 0.000 0.329 200 G HA3 -0.332 3.628 3.960 0.000 0.000 0.329 200 G C 0.262 175.087 174.900 -0.125 0.000 1.271 200 G CA 0.790 45.855 45.100 -0.059 0.000 1.003 200 G HN 0.745 nan 8.290 nan 0.000 0.549 201 D N 0.487 120.714 120.400 -0.288 0.000 2.363 201 D HA 0.184 4.824 4.640 0.000 0.000 0.226 201 D C 0.569 176.584 176.300 -0.474 0.000 1.020 201 D CA 0.719 54.461 54.000 -0.430 0.000 0.892 201 D CB 0.016 40.460 40.800 -0.593 0.000 0.900 201 D HN 0.424 nan 8.370 nan 0.000 0.531 202 Y N -0.200 120.077 120.300 -0.039 0.000 2.446 202 Y HA 0.381 4.931 4.550 0.000 0.000 0.338 202 Y C 0.835 176.675 175.900 -0.100 0.000 1.055 202 Y CA -0.921 57.143 58.100 -0.060 0.000 1.101 202 Y CB 1.842 40.271 38.460 -0.053 0.000 1.221 202 Y HN -0.274 nan 8.280 nan 0.000 0.460 203 S N 1.015 116.727 115.700 0.022 0.000 2.685 203 S HA 0.441 4.911 4.470 0.000 0.000 0.282 203 S C -0.441 173.950 174.600 -0.349 0.000 1.159 203 S CA -0.898 57.181 58.200 -0.201 0.000 0.833 203 S CB 0.964 64.059 63.200 -0.175 0.000 1.151 203 S HN 0.725 nan 8.310 nan 0.000 0.485 204 L N 0.744 121.522 121.223 -0.743 0.000 2.610 204 L HA 0.168 4.508 4.340 0.000 0.000 0.232 204 L C -0.197 176.376 176.870 -0.496 0.000 1.149 204 L CA 0.150 54.605 54.840 -0.643 0.000 0.872 204 L CB -0.666 40.916 42.059 -0.794 0.000 0.992 204 L HN 0.657 nan 8.230 nan 0.000 0.447 205 D N 1.833 121.981 120.400 -0.420 0.000 2.793 205 D HA -0.133 4.507 4.640 0.000 0.000 0.230 205 D C 0.627 176.821 176.300 -0.177 0.000 1.139 205 D CA 0.905 54.772 54.000 -0.221 0.000 0.838 205 D CB -0.110 40.624 40.800 -0.109 0.000 1.149 205 D HN 0.248 nan 8.370 nan 0.000 0.526 206 N N -0.373 118.231 118.700 -0.161 0.000 2.878 206 N HA -0.243 4.497 4.740 0.000 0.000 0.247 206 N C -0.654 174.780 175.510 -0.126 0.000 1.021 206 N CA -0.067 52.915 53.050 -0.113 0.000 0.873 206 N CB -0.631 37.804 38.487 -0.086 0.000 1.128 206 N HN 0.204 nan 8.380 nan 0.000 0.571 207 L N 1.228 122.350 121.223 -0.168 0.000 2.295 207 L HA 0.692 5.032 4.340 0.000 0.000 0.281 207 L C 0.255 176.988 176.870 -0.228 0.000 1.018 207 L CA -0.369 54.359 54.840 -0.187 0.000 0.841 207 L CB 0.944 42.879 42.059 -0.206 0.000 1.218 207 L HN 0.156 nan 8.230 nan 0.000 0.424 208 A N 4.005 126.705 122.820 -0.201 0.000 2.346 208 A HA 0.209 4.530 4.320 0.000 0.000 0.252 208 A C 0.389 177.703 177.584 -0.450 0.000 1.089 208 A CA -0.390 51.501 52.037 -0.243 0.000 0.797 208 A CB 0.053 18.972 19.000 -0.134 0.000 1.047 208 A HN 0.788 nan 8.150 nan 0.000 0.494 209 N N 0.275 118.565 118.700 -0.683 0.000 2.365 209 N HA 0.142 4.882 4.740 0.000 0.000 0.265 209 N C 1.065 176.289 175.510 -0.476 0.000 1.288 209 N CA 1.647 54.170 53.050 -0.878 0.000 0.869 209 N CB 0.227 38.040 38.487 -1.123 0.000 1.071 209 N HN 1.467 nan 8.380 nan 0.000 0.480 210 G N 2.252 110.714 108.800 -0.563 0.000 2.176 210 G HA2 -0.211 3.750 3.960 0.000 0.000 0.253 210 G HA3 -0.211 3.750 3.960 0.000 0.000 0.253 210 G C -0.199 174.773 174.900 0.120 0.000 0.979 210 G CA 0.050 44.980 45.100 -0.284 0.000 0.641 210 G HN 0.648 nan 8.290 nan 0.000 0.530 211 E N 0.183 120.347 120.200 -0.059 0.000 2.242 211 E HA 0.546 4.897 4.350 0.000 0.000 0.275 211 E C 0.485 177.243 176.600 0.263 0.000 1.002 211 E CA -0.488 55.965 56.400 0.087 0.000 0.841 211 E CB 1.179 30.824 29.700 -0.091 0.000 1.109 211 E HN 0.576 nan 8.360 nan 0.000 0.394 212 W N 1.183 122.601 121.300 0.196 0.000 2.820 212 W HA 0.696 5.356 4.660 0.000 0.000 0.350 212 W C -0.619 175.936 176.519 0.061 0.000 1.116 212 W CA -1.140 56.315 57.345 0.183 0.000 1.146 212 W CB 0.723 30.300 29.460 0.196 0.000 1.433 212 W HN 0.463 nan 8.180 nan 0.000 0.561 213 R N 0.385 121.013 120.500 0.213 0.000 2.626 213 R HA 0.503 4.844 4.340 0.000 0.000 0.274 213 R C -1.508 174.934 176.300 0.238 0.000 1.031 213 R CA -0.835 55.279 56.100 0.023 0.000 0.898 213 R CB 2.513 32.773 30.300 -0.067 0.000 1.222 213 R HN 0.495 nan 8.270 nan 0.000 0.455 214 E N 1.688 122.022 120.200 0.222 0.000 2.229 214 E HA 0.133 4.483 4.350 0.000 0.000 0.283 214 E C 0.035 176.682 176.600 0.078 0.000 1.030 214 E CA -0.518 55.998 56.400 0.192 0.000 0.836 214 E CB 1.839 31.677 29.700 0.231 0.000 1.068 214 E HN 0.520 nan 8.360 nan 0.000 0.401 215 V N 3.075 123.017 119.914 0.046 0.000 2.436 215 V HA 0.134 4.254 4.120 0.000 0.000 0.240 215 V C 0.596 176.721 176.094 0.051 0.000 1.040 215 V CA 1.869 64.198 62.300 0.048 0.000 1.052 215 V CB 0.861 32.728 31.823 0.073 0.000 0.707 215 V HN 0.695 nan 8.190 nan 0.000 0.469 216 T N 0.000 114.579 114.554 0.042 0.000 3.816 216 T HA 0.000 4.350 4.350 0.000 0.000 0.228 216 T CA 0.000 62.123 62.100 0.038 0.000 1.349 216 T CB 0.000 68.897 68.868 0.048 0.000 0.612 216 T HN 0.000 nan 8.240 nan 0.000 0.658