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 2oml_1_A DATA FIRST_RESID 36 DATA SEQUENCE NQPTRVILFN KPYDVLPQFT DEAGRKTLKE FIPVQGVYAA GRLDRDSEGL DATA SEQUENCE LVLTNNGALQ ARLTQPGKRT GKIYYVQVEG IPTQDALEAL RNGVTLNDGP DATA SEQUENCE TLPAGAELVD EPAWLWPRNP PIRXRKSIPT SWLKITLYEG RNRQVRRMTA DATA SEQUENCE HVGFPTLRLI RYAMGDYSLD NLANGEWREV TD 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 36 N HA 0.000 nan 4.740 nan 0.000 0.220 36 N C 0.000 175.508 175.510 -0.003 0.000 1.280 36 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 36 N CB 0.000 38.487 38.487 0.000 0.000 1.341 37 Q N 0.951 120.749 119.800 -0.003 0.000 2.360 37 Q HA 0.637 4.978 4.340 0.000 0.000 0.254 37 Q C -2.543 173.453 176.000 -0.007 0.000 0.975 37 Q CA -1.586 54.213 55.803 -0.006 0.000 0.912 37 Q CB -0.253 28.482 28.738 -0.004 0.000 1.212 37 Q HN 0.431 nan 8.270 nan 0.000 0.452 38 P HA 0.109 nan 4.420 nan 0.000 0.265 38 P C 0.226 177.518 177.300 -0.014 0.000 1.193 38 P CA 0.146 63.240 63.100 -0.009 0.000 0.765 38 P CB 0.802 32.497 31.700 -0.009 0.000 0.823 39 T N 1.577 116.124 114.554 -0.011 0.000 2.901 39 T HA 0.330 4.681 4.350 0.000 0.000 0.301 39 T C 0.051 174.738 174.700 -0.022 0.000 1.012 39 T CA -0.442 61.648 62.100 -0.018 0.000 1.135 39 T CB 0.432 69.294 68.868 -0.011 0.000 0.936 39 T HN 0.251 nan 8.240 nan 0.000 0.539 40 R N 2.518 122.995 120.500 -0.039 0.000 2.561 40 R HA 0.666 5.006 4.340 0.000 0.000 0.297 40 R C -1.729 174.534 176.300 -0.062 0.000 0.969 40 R CA -0.708 55.367 56.100 -0.042 0.000 0.879 40 R CB 1.799 32.063 30.300 -0.060 0.000 1.178 40 R HN 0.647 nan 8.270 nan 0.000 0.445 41 V N 6.005 125.890 119.914 -0.047 0.000 2.623 41 V HA 0.554 4.675 4.120 0.000 0.000 0.304 41 V C -0.508 175.557 176.094 -0.048 0.000 1.054 41 V CA -0.630 61.621 62.300 -0.081 0.000 0.882 41 V CB 1.883 33.651 31.823 -0.091 0.000 1.002 41 V HN 0.680 nan 8.190 nan 0.000 0.424 42 I N 5.134 125.667 120.570 -0.062 0.000 2.582 42 I HA 0.497 4.667 4.170 0.000 0.000 0.292 42 I C -0.822 175.290 176.117 -0.008 0.000 1.066 42 I CA -0.568 60.751 61.300 0.032 0.000 1.053 42 I CB 2.246 40.256 38.000 0.015 0.000 1.241 42 I HN 0.356 nan 8.210 nan 0.000 0.421 43 L N 5.603 126.856 121.223 0.050 0.000 2.309 43 L HA 0.525 4.865 4.340 0.000 0.000 0.282 43 L C -1.006 175.996 176.870 0.219 0.000 1.036 43 L CA -0.517 54.343 54.840 0.034 0.000 0.806 43 L CB 1.437 43.473 42.059 -0.038 0.000 1.220 43 L HN 0.406 nan 8.230 nan 0.000 0.429 44 F N 2.909 122.846 119.950 -0.021 0.000 2.565 44 F HA 0.409 4.937 4.527 0.000 0.000 0.313 44 F C -0.280 175.473 175.800 -0.079 0.000 1.091 44 F CA -1.045 56.949 58.000 -0.010 0.000 0.915 44 F CB 1.692 40.660 39.000 -0.053 0.000 1.208 44 F HN 0.345 nan 8.300 nan 0.000 0.453 45 N N 5.326 123.637 118.700 -0.649 0.000 2.558 45 N HA 0.110 4.850 4.740 0.000 0.000 0.233 45 N C -0.853 173.915 175.510 -1.238 0.000 1.038 45 N CA -0.177 52.437 53.050 -0.726 0.000 0.934 45 N CB 0.383 38.531 38.487 -0.566 0.000 1.175 45 N HN 0.668 nan 8.380 nan 0.000 0.512 46 K N 4.104 123.947 120.400 -0.928 0.000 2.379 46 K HA 0.265 4.586 4.320 0.000 0.000 0.284 46 K C -2.344 173.998 176.600 -0.430 0.000 1.044 46 K CA -1.365 54.441 56.287 -0.802 0.000 0.974 46 K CB 0.610 32.969 32.500 -0.235 0.000 0.962 46 K HN 0.324 nan 8.250 nan 0.000 0.474 47 P HA -0.056 nan 4.420 nan 0.000 0.272 47 P C -1.071 176.265 177.300 0.059 0.000 1.240 47 P CA -0.249 62.778 63.100 -0.121 0.000 0.791 47 P CB 0.257 31.889 31.700 -0.113 0.000 0.978 48 Y N 1.807 122.156 120.300 0.081 0.000 2.702 48 Y HA -0.024 4.526 4.550 0.000 0.000 0.336 48 Y C 1.182 177.130 175.900 0.080 0.000 1.235 48 Y CA 1.290 59.449 58.100 0.099 0.000 1.492 48 Y CB -0.258 38.283 38.460 0.134 0.000 1.308 48 Y HN 0.532 nan 8.280 nan 0.000 0.589 49 D N 2.332 122.412 120.400 -0.534 0.000 2.981 49 D HA -0.168 4.472 4.640 0.000 0.000 0.223 49 D C -1.639 174.599 176.300 -0.102 0.000 1.151 49 D CA 0.877 54.660 54.000 -0.362 0.000 0.827 49 D CB -1.227 39.438 40.800 -0.224 0.000 1.101 49 D HN 0.252 nan 8.370 nan 0.000 0.426 50 V N 1.020 120.889 119.914 -0.074 0.000 2.540 50 V HA 0.464 4.584 4.120 0.000 0.000 0.302 50 V C 0.924 176.998 176.094 -0.034 0.000 1.035 50 V CA -0.938 61.357 62.300 -0.008 0.000 0.873 50 V CB 1.854 33.675 31.823 -0.003 0.000 0.992 50 V HN 0.122 nan 8.190 nan 0.000 0.428 51 L N 6.656 127.863 121.223 -0.026 0.000 2.439 51 L HA 0.321 4.662 4.340 0.000 0.000 0.269 51 L C -1.661 175.178 176.870 -0.051 0.000 1.179 51 L CA -1.286 53.534 54.840 -0.034 0.000 0.828 51 L CB 1.053 43.093 42.059 -0.030 0.000 1.106 51 L HN 0.474 nan 8.230 nan 0.000 0.467 52 P HA 0.046 nan 4.420 nan 0.000 0.220 52 P C -1.190 176.081 177.300 -0.048 0.000 1.778 52 P CA -0.031 63.050 63.100 -0.031 0.000 0.912 52 P CB 0.058 31.769 31.700 0.019 0.000 1.861 53 Q N -1.082 118.637 119.800 -0.134 0.000 2.575 53 Q HA 0.329 4.669 4.340 0.000 0.000 0.290 53 Q C -1.023 174.830 176.000 -0.246 0.000 0.963 53 Q CA -0.788 54.969 55.803 -0.076 0.000 0.783 53 Q CB 0.224 28.968 28.738 0.009 0.000 1.467 53 Q HN -0.123 nan 8.270 nan 0.000 0.402 54 F N 0.016 119.955 119.950 -0.018 0.000 2.678 54 F HA 0.190 4.717 4.527 0.000 0.000 0.291 54 F C 0.776 176.560 175.800 -0.027 0.000 1.123 54 F CA 0.188 58.167 58.000 -0.035 0.000 1.395 54 F CB 1.045 40.014 39.000 -0.051 0.000 1.121 54 F HN 0.422 nan 8.300 nan 0.000 0.592 55 T N 1.751 116.387 114.554 0.137 0.000 2.916 55 T HA -0.004 4.346 4.350 0.000 0.000 0.303 55 T C -0.227 174.496 174.700 0.037 0.000 1.025 55 T CA -0.369 61.772 62.100 0.069 0.000 1.142 55 T CB 0.226 69.117 68.868 0.038 0.000 0.947 55 T HN -0.087 nan 8.240 nan 0.000 0.544 56 D N 2.667 123.084 120.400 0.029 0.000 2.506 56 D HA 0.079 4.720 4.640 0.000 0.000 0.234 56 D C 0.427 176.732 176.300 0.009 0.000 1.143 56 D CA 0.602 54.611 54.000 0.015 0.000 0.871 56 D CB 0.518 41.325 40.800 0.011 0.000 1.190 56 D HN 0.612 nan 8.370 nan 0.000 0.459 57 E N 0.396 120.599 120.200 0.005 0.000 2.302 57 E HA 0.479 4.829 4.350 0.000 0.000 0.263 57 E C -1.267 175.335 176.600 0.003 0.000 0.897 57 E CA -0.891 55.511 56.400 0.003 0.000 0.809 57 E CB 1.050 30.751 29.700 0.001 0.000 1.270 57 E HN 0.417 nan 8.360 nan 0.000 0.410 58 A N 3.103 125.925 122.820 0.003 0.000 2.561 58 A HA 0.388 4.708 4.320 0.000 0.000 0.251 58 A C 1.326 178.912 177.584 0.004 0.000 1.062 58 A CA 1.121 53.160 52.037 0.003 0.000 0.761 58 A CB -0.593 18.408 19.000 0.003 0.000 0.986 58 A HN 1.309 nan 8.150 nan 0.000 0.510 59 G N 2.264 111.067 108.800 0.005 0.000 2.159 59 G HA2 -0.236 3.725 3.960 0.000 0.000 0.256 59 G HA3 -0.236 3.725 3.960 0.000 0.000 0.256 59 G C 0.311 175.216 174.900 0.008 0.000 0.977 59 G CA 0.727 45.831 45.100 0.007 0.000 0.652 59 G HN 0.963 nan 8.290 nan 0.000 0.531 60 R N -0.356 120.148 120.500 0.007 0.000 2.807 60 R HA 0.571 4.911 4.340 0.000 0.000 0.276 60 R C -0.252 176.057 176.300 0.014 0.000 0.979 60 R CA -0.932 55.172 56.100 0.007 0.000 0.928 60 R CB 1.392 31.691 30.300 -0.001 0.000 1.191 60 R HN 0.118 nan 8.270 nan 0.000 0.471 61 K N 1.066 121.482 120.400 0.027 0.000 2.172 61 K HA 0.255 4.575 4.320 0.000 0.000 0.276 61 K C 0.036 176.665 176.600 0.049 0.000 1.013 61 K CA -0.260 56.060 56.287 0.056 0.000 0.913 61 K CB 1.568 34.135 32.500 0.112 0.000 1.055 61 K HN 0.659 nan 8.250 nan 0.000 0.461 62 T N -1.471 113.107 114.554 0.041 0.000 2.858 62 T HA 0.319 4.670 4.350 0.000 0.000 0.285 62 T C 1.111 175.790 174.700 -0.034 0.000 1.052 62 T CA -0.962 61.120 62.100 -0.029 0.000 1.009 62 T CB 0.496 69.325 68.868 -0.064 0.000 1.241 62 T HN 0.419 nan 8.240 nan 0.000 0.542 63 L N 0.321 121.353 121.223 -0.319 0.000 2.362 63 L HA 0.026 4.367 4.340 0.000 0.000 0.219 63 L C 2.683 179.338 176.870 -0.359 0.000 1.134 63 L CA 0.901 55.406 54.840 -0.560 0.000 0.807 63 L CB -0.548 40.640 42.059 -1.451 0.000 0.927 63 L HN 0.720 nan 8.230 nan 0.000 0.447 64 K N 0.414 120.713 120.400 -0.169 0.000 2.211 64 K HA -0.191 4.129 4.320 0.000 0.000 0.204 64 K C 1.659 178.230 176.600 -0.049 0.000 1.047 64 K CA 1.255 57.550 56.287 0.013 0.000 0.935 64 K CB -0.072 32.459 32.500 0.052 0.000 0.728 64 K HN 0.455 nan 8.250 nan 0.000 0.452 65 E N -0.810 119.327 120.200 -0.106 0.000 2.427 65 E HA -0.081 4.270 4.350 0.000 0.000 0.196 65 E C 0.891 177.182 176.600 -0.514 0.000 1.028 65 E CA 0.675 56.885 56.400 -0.317 0.000 0.864 65 E CB 0.159 29.577 29.700 -0.469 0.000 0.813 65 E HN 0.292 nan 8.360 nan 0.000 0.514 66 F N -0.645 119.243 119.950 -0.103 0.000 2.699 66 F HA 0.298 4.825 4.527 0.001 0.000 0.295 66 F C 0.752 176.456 175.800 -0.160 0.000 1.052 66 F CA -0.060 57.892 58.000 -0.080 0.000 1.239 66 F CB 1.072 39.982 39.000 -0.150 0.000 1.018 66 F HN -0.200 nan 8.300 nan 0.000 0.627 67 I N 2.979 123.444 120.570 -0.175 0.000 2.493 67 I HA 0.261 4.432 4.170 0.000 0.000 0.279 67 I C -2.518 173.485 176.117 -0.190 0.000 1.045 67 I CA -1.699 59.308 61.300 -0.489 0.000 1.106 67 I CB 1.818 39.354 38.000 -0.773 0.000 1.216 67 I HN -0.237 nan 8.210 nan 0.000 0.459 68 P HA 0.239 nan 4.420 nan 0.000 0.225 68 P C -0.642 176.600 177.300 -0.098 0.000 1.813 68 P CA -0.094 62.983 63.100 -0.038 0.000 1.013 68 P CB 0.427 32.147 31.700 0.032 0.000 1.961 69 V N 2.115 121.915 119.914 -0.190 0.000 2.760 69 V HA 0.316 4.436 4.120 0.000 0.000 0.309 69 V C -0.024 175.812 176.094 -0.430 0.000 1.077 69 V CA -0.635 61.498 62.300 -0.279 0.000 0.910 69 V CB 2.639 34.245 31.823 -0.361 0.000 1.008 69 V HN 0.225 nan 8.190 nan 0.000 0.424 70 Q N 1.375 120.975 119.800 -0.334 0.000 2.257 70 Q HA 0.644 4.984 4.340 0.000 0.000 0.262 70 Q C 0.961 176.770 176.000 -0.317 0.000 0.997 70 Q CA 0.068 55.656 55.803 -0.359 0.000 0.873 70 Q CB 1.971 30.591 28.738 -0.198 0.000 1.312 70 Q HN 1.202 nan 8.270 nan 0.000 0.450 71 G N -0.059 108.562 108.800 -0.299 0.000 2.175 71 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 71 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 71 G C -0.025 174.806 174.900 -0.114 0.000 0.982 71 G CA 0.217 45.222 45.100 -0.159 0.000 0.641 71 G HN 0.705 nan 8.290 nan 0.000 0.527 72 V N -1.278 118.478 119.914 -0.262 0.000 2.769 72 V HA 0.994 5.115 4.120 0.000 0.000 0.312 72 V C -0.293 175.808 176.094 0.012 0.000 1.058 72 V CA -0.870 61.334 62.300 -0.161 0.000 0.952 72 V CB 1.483 33.174 31.823 -0.220 0.000 1.019 72 V HN 1.295 nan 8.190 nan 0.000 0.445 73 Y N 1.155 121.448 120.300 -0.011 0.000 2.655 73 Y HA 0.915 5.465 4.550 0.000 0.000 0.336 73 Y C -0.044 175.900 175.900 0.074 0.000 1.154 73 Y CA -1.161 56.997 58.100 0.097 0.000 1.055 73 Y CB 1.045 39.541 38.460 0.060 0.000 1.295 73 Y HN 0.999 nan 8.280 nan 0.000 0.465 74 A N 1.041 123.967 122.820 0.176 0.000 2.488 74 A HA 0.566 4.887 4.320 0.000 0.000 0.249 74 A C 0.162 177.733 177.584 -0.022 0.000 1.083 74 A CA -0.024 52.045 52.037 0.054 0.000 0.768 74 A CB -0.611 18.445 19.000 0.094 0.000 1.017 74 A HN 1.350 nan 8.150 nan 0.000 0.496 75 A N 2.935 125.709 122.820 -0.077 0.000 3.016 75 A HA 0.589 4.909 4.320 0.000 0.000 0.303 75 A C 0.856 178.443 177.584 0.006 0.000 1.507 75 A CA 0.202 52.206 52.037 -0.055 0.000 1.196 75 A CB -1.112 17.834 19.000 -0.090 0.000 1.169 75 A HN 2.669 nan 8.150 nan 0.000 0.544 76 G N 1.775 110.598 108.800 0.039 0.000 2.662 76 G HA2 -0.113 3.847 3.960 0.000 0.000 0.558 76 G HA3 -0.113 3.847 3.960 0.000 0.000 0.558 76 G C -0.285 174.651 174.900 0.060 0.000 1.081 76 G CA -0.874 44.259 45.100 0.054 0.000 1.261 76 G HN 0.838 nan 8.290 nan 0.000 0.559 77 R N -0.308 120.235 120.500 0.072 0.000 2.734 77 R HA 0.467 4.807 4.340 0.000 0.000 0.266 77 R C 0.165 176.510 176.300 0.075 0.000 1.044 77 R CA -0.212 55.930 56.100 0.070 0.000 1.128 77 R CB 0.697 31.038 30.300 0.068 0.000 1.010 77 R HN 0.497 nan 8.270 nan 0.000 0.461 78 L N 2.185 123.451 121.223 0.072 0.000 2.356 78 L HA 0.296 4.636 4.340 0.000 0.000 0.277 78 L C -0.957 175.955 176.870 0.071 0.000 0.996 78 L CA -0.564 54.331 54.840 0.091 0.000 0.822 78 L CB 1.629 43.741 42.059 0.089 0.000 1.256 78 L HN 0.483 nan 8.230 nan 0.000 0.413 79 D N 2.879 123.325 120.400 0.077 0.000 2.419 79 D HA 0.008 4.648 4.640 0.000 0.000 0.236 79 D C 1.054 177.364 176.300 0.017 0.000 1.165 79 D CA 0.081 54.108 54.000 0.044 0.000 0.882 79 D CB 0.884 41.712 40.800 0.047 0.000 1.201 79 D HN 0.548 nan 8.370 nan 0.000 0.443 80 R N 1.083 121.570 120.500 -0.023 0.000 2.103 80 R HA -0.192 4.148 4.340 0.000 0.000 0.242 80 R C 0.828 177.023 176.300 -0.176 0.000 1.142 80 R CA 1.800 57.849 56.100 -0.086 0.000 0.960 80 R CB 0.046 30.289 30.300 -0.094 0.000 0.858 80 R HN 0.493 nan 8.270 nan 0.000 0.439 81 D N -0.706 119.617 120.400 -0.127 0.000 2.328 81 D HA 0.039 4.679 4.640 0.000 0.000 0.221 81 D C -0.137 176.277 176.300 0.190 0.000 1.072 81 D CA -0.081 53.856 54.000 -0.105 0.000 0.850 81 D CB 0.301 41.122 40.800 0.035 0.000 0.922 81 D HN -0.030 nan 8.370 nan 0.000 0.516 82 S N -0.314 115.474 115.700 0.146 0.000 2.713 82 S HA 0.508 4.978 4.470 0.000 0.000 0.283 82 S C -0.031 174.713 174.600 0.240 0.000 1.161 82 S CA -0.738 57.594 58.200 0.220 0.000 0.999 82 S CB 1.832 65.150 63.200 0.196 0.000 1.039 82 S HN 0.130 nan 8.310 nan 0.000 0.548 83 E N -0.729 119.646 120.200 0.291 0.000 2.369 83 E HA 0.675 5.025 4.350 0.000 0.000 0.270 83 E C 0.159 176.928 176.600 0.282 0.000 0.909 83 E CA -0.703 55.881 56.400 0.306 0.000 0.775 83 E CB 1.989 31.984 29.700 0.491 0.000 1.270 83 E HN 0.835 nan 8.360 nan 0.000 0.445 84 G N 0.505 109.412 108.800 0.178 0.000 2.418 84 G HA2 -0.179 3.781 3.960 0.000 0.000 0.206 84 G HA3 -0.179 3.781 3.960 0.000 0.000 0.206 84 G C -1.348 173.533 174.900 -0.033 0.000 1.202 84 G CA -0.604 44.572 45.100 0.126 0.000 1.061 84 G HN 0.434 nan 8.290 nan 0.000 0.563 85 L N 0.434 121.639 121.223 -0.029 0.000 2.418 85 L HA 0.733 5.073 4.340 0.000 0.000 0.274 85 L C -0.123 176.726 176.870 -0.035 0.000 1.135 85 L CA -0.184 54.610 54.840 -0.077 0.000 0.870 85 L CB 0.811 42.798 42.059 -0.118 0.000 1.154 85 L HN 0.921 nan 8.230 nan 0.000 0.462 86 L N 6.080 127.297 121.223 -0.011 0.000 2.381 86 L HA 0.564 4.905 4.340 0.000 0.000 0.274 86 L C -1.029 175.844 176.870 0.005 0.000 0.988 86 L CA -0.326 54.532 54.840 0.030 0.000 0.824 86 L CB 2.024 44.148 42.059 0.108 0.000 1.263 86 L HN 0.347 nan 8.230 nan 0.000 0.410 87 V N 6.301 126.188 119.914 -0.046 0.000 2.407 87 V HA 0.457 4.577 4.120 0.000 0.000 0.278 87 V C -0.029 176.008 176.094 -0.095 0.000 1.037 87 V CA -0.440 61.783 62.300 -0.128 0.000 0.900 87 V CB 1.260 32.966 31.823 -0.195 0.000 0.983 87 V HN 0.574 nan 8.190 nan 0.000 0.459 88 L N 4.572 125.735 121.223 -0.100 0.000 2.341 88 L HA 0.816 5.156 4.340 0.000 0.000 0.278 88 L C -0.043 176.733 176.870 -0.157 0.000 1.005 88 L CA -0.022 54.764 54.840 -0.089 0.000 0.818 88 L CB 2.117 44.173 42.059 -0.005 0.000 1.259 88 L HN 0.720 nan 8.230 nan 0.000 0.418 89 T N -0.232 114.177 114.554 -0.242 0.000 2.821 89 T HA 0.250 4.600 4.350 0.000 0.000 0.306 89 T C -0.163 174.344 174.700 -0.322 0.000 1.313 89 T CA -0.599 61.355 62.100 -0.242 0.000 1.012 89 T CB 1.352 70.094 68.868 -0.210 0.000 1.298 89 T HN 0.721 nan 8.240 nan 0.000 0.502 90 N N 1.643 120.233 118.700 -0.184 0.000 2.236 90 N HA 0.123 4.863 4.740 0.000 0.000 0.196 90 N C 0.002 175.474 175.510 -0.063 0.000 1.114 90 N CA -0.208 52.785 53.050 -0.095 0.000 0.859 90 N CB -0.305 38.160 38.487 -0.037 0.000 0.982 90 N HN 0.479 nan 8.380 nan 0.000 0.493 91 N N -0.460 118.178 118.700 -0.102 0.000 2.425 91 N HA 0.427 5.167 4.740 0.000 0.000 0.268 91 N C 1.199 176.685 175.510 -0.041 0.000 0.991 91 N CA -0.363 52.659 53.050 -0.047 0.000 0.931 91 N CB 1.263 39.725 38.487 -0.041 0.000 1.130 91 N HN 0.104 nan 8.380 nan 0.000 0.493 92 G N 2.412 111.216 108.800 0.006 0.000 2.422 92 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 92 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 92 G C 1.313 176.223 174.900 0.017 0.000 1.146 92 G CA 0.875 45.992 45.100 0.028 0.000 0.769 92 G HN 0.683 nan 8.290 nan 0.000 0.547 93 A N 0.447 123.274 122.820 0.012 0.000 1.877 93 A HA 0.047 4.367 4.320 0.000 0.000 0.216 93 A C 2.347 179.939 177.584 0.014 0.000 1.186 93 A CA 1.711 53.757 52.037 0.014 0.000 0.620 93 A CB -0.459 18.549 19.000 0.014 0.000 0.822 93 A HN 0.439 nan 8.150 nan 0.000 0.443 94 L N -0.482 120.743 121.223 0.003 0.000 2.056 94 L HA -0.160 4.180 4.340 0.000 0.000 0.207 94 L C 2.436 179.304 176.870 -0.003 0.000 1.078 94 L CA 2.047 56.892 54.840 0.008 0.000 0.749 94 L CB -0.759 41.298 42.059 -0.004 0.000 0.901 94 L HN 0.378 nan 8.230 nan 0.000 0.433 95 Q N -0.083 119.696 119.800 -0.035 0.000 2.045 95 Q HA -0.236 4.105 4.340 0.000 0.000 0.206 95 Q C 2.276 178.286 176.000 0.017 0.000 0.991 95 Q CA 2.086 57.869 55.803 -0.032 0.000 0.851 95 Q CB -0.737 27.982 28.738 -0.032 0.000 0.911 95 Q HN 0.682 nan 8.270 nan 0.000 0.418 96 A N 1.118 123.954 122.820 0.027 0.000 1.877 96 A HA -0.207 4.113 4.320 0.000 0.000 0.216 96 A C 2.182 179.787 177.584 0.036 0.000 1.186 96 A CA 1.583 53.641 52.037 0.035 0.000 0.620 96 A CB -0.618 18.402 19.000 0.033 0.000 0.822 96 A HN 0.295 nan 8.150 nan 0.000 0.443 97 R N -0.535 119.985 120.500 0.033 0.000 2.103 97 R HA -0.123 4.217 4.340 0.000 0.000 0.242 97 R C 1.824 178.151 176.300 0.046 0.000 1.142 97 R CA 1.855 57.978 56.100 0.038 0.000 0.960 97 R CB -0.323 30.001 30.300 0.039 0.000 0.858 97 R HN 0.546 nan 8.270 nan 0.000 0.439 98 L N -0.931 120.322 121.223 0.049 0.000 2.307 98 L HA -0.001 4.339 4.340 0.000 0.000 0.211 98 L C 2.078 178.980 176.870 0.053 0.000 1.099 98 L CA 1.338 56.212 54.840 0.057 0.000 0.816 98 L CB 0.196 42.292 42.059 0.062 0.000 0.952 98 L HN 0.405 nan 8.230 nan 0.000 0.455 99 T N -5.251 109.332 114.554 0.049 0.000 2.959 99 T HA 0.025 4.376 4.350 0.000 0.000 0.254 99 T C 0.826 175.558 174.700 0.053 0.000 1.003 99 T CA -0.320 61.813 62.100 0.054 0.000 0.950 99 T CB 0.113 69.016 68.868 0.058 0.000 1.090 99 T HN -0.035 nan 8.240 nan 0.000 0.503 100 Q N 3.465 123.295 119.800 0.049 0.000 2.263 100 Q HA 0.223 4.563 4.340 0.000 0.000 0.289 100 Q C -2.606 173.422 176.000 0.046 0.000 1.061 100 Q CA -1.332 54.498 55.803 0.045 0.000 0.927 100 Q CB 0.255 29.016 28.738 0.039 0.000 1.154 100 Q HN 0.198 nan 8.270 nan 0.000 0.378 101 P HA 0.022 nan 4.420 nan 0.000 0.262 101 P C 0.203 177.528 177.300 0.040 0.000 1.182 101 P CA 1.309 64.434 63.100 0.043 0.000 0.761 101 P CB 0.638 32.361 31.700 0.038 0.000 0.795 102 G N 2.709 111.536 108.800 0.045 0.000 2.176 102 G HA2 -0.268 3.692 3.960 0.000 0.000 0.253 102 G HA3 -0.268 3.692 3.960 0.000 0.000 0.253 102 G C 1.166 176.093 174.900 0.045 0.000 0.979 102 G CA -0.134 44.991 45.100 0.042 0.000 0.641 102 G HN 0.493 nan 8.290 nan 0.000 0.530 103 K N 0.322 120.753 120.400 0.052 0.000 2.365 103 K HA 0.028 4.349 4.320 0.000 0.000 0.199 103 K C 1.410 178.053 176.600 0.071 0.000 1.045 103 K CA 0.609 56.928 56.287 0.053 0.000 0.962 103 K CB -0.082 32.449 32.500 0.052 0.000 0.759 103 K HN 0.452 nan 8.250 nan 0.000 0.469 104 R N 0.473 121.030 120.500 0.095 0.000 3.531 104 R HA -0.099 4.242 4.340 0.000 0.000 0.280 104 R C -0.689 175.744 176.300 0.222 0.000 1.130 104 R CA 0.575 56.770 56.100 0.158 0.000 0.757 104 R CB -3.226 27.133 30.300 0.097 0.000 1.218 104 R HN 0.122 nan 8.270 nan 0.000 0.454 105 T N 0.687 115.330 114.554 0.148 0.000 2.829 105 T HA 0.257 4.607 4.350 0.000 0.000 0.293 105 T C 1.193 175.944 174.700 0.085 0.000 0.970 105 T CA 0.751 62.919 62.100 0.113 0.000 1.168 105 T CB 1.130 70.039 68.868 0.069 0.000 0.911 105 T HN 0.410 nan 8.240 nan 0.000 0.535 106 G N 3.132 111.962 108.800 0.051 0.000 2.403 106 G HA2 0.473 4.433 3.960 0.000 0.000 0.259 106 G HA3 0.473 4.433 3.960 0.000 0.000 0.259 106 G C -0.505 174.271 174.900 -0.208 0.000 1.244 106 G CA -0.633 44.312 45.100 -0.258 0.000 0.849 106 G HN 0.622 nan 8.290 nan 0.000 0.532 107 K N 1.393 121.624 120.400 -0.281 0.000 2.427 107 K HA 0.450 4.771 4.320 0.000 0.000 0.252 107 K C -0.873 175.593 176.600 -0.224 0.000 0.931 107 K CA -0.600 55.550 56.287 -0.229 0.000 0.793 107 K CB 2.751 35.141 32.500 -0.183 0.000 1.211 107 K HN 0.355 nan 8.250 nan 0.000 0.426 108 I N 3.340 123.782 120.570 -0.213 0.000 2.362 108 I HA 0.336 4.506 4.170 0.000 0.000 0.289 108 I C -1.032 175.014 176.117 -0.119 0.000 0.994 108 I CA -0.861 60.396 61.300 -0.072 0.000 1.158 108 I CB 0.766 38.828 38.000 0.103 0.000 1.315 108 I HN 0.465 nan 8.210 nan 0.000 0.451 109 Y N 4.870 125.198 120.300 0.047 0.000 2.468 109 Y HA 0.471 5.022 4.550 0.000 0.000 0.342 109 Y C -0.726 175.181 175.900 0.011 0.000 1.021 109 Y CA -0.681 57.496 58.100 0.130 0.000 1.079 109 Y CB 1.549 40.066 38.460 0.095 0.000 1.226 109 Y HN 0.326 nan 8.280 nan 0.000 0.460 110 Y N 1.476 122.041 120.300 0.443 0.000 2.331 110 Y HA 0.588 5.139 4.550 0.001 0.000 0.338 110 Y C -0.595 175.598 175.900 0.487 0.000 0.992 110 Y CA -0.928 57.436 58.100 0.441 0.000 1.121 110 Y CB 1.350 40.048 38.460 0.397 0.000 1.184 110 Y HN 0.216 nan 8.280 nan 0.000 0.469 111 V N 3.785 123.962 119.914 0.439 0.000 2.531 111 V HA 0.327 4.447 4.120 0.000 0.000 0.301 111 V C -0.585 175.350 176.094 -0.264 0.000 1.034 111 V CA -1.154 61.212 62.300 0.110 0.000 0.865 111 V CB 1.607 33.449 31.823 0.033 0.000 0.995 111 V HN 0.687 nan 8.190 nan 0.000 0.424 112 Q N 3.240 122.585 119.800 -0.758 0.000 2.303 112 Q HA 0.676 5.016 4.340 0.000 0.000 0.257 112 Q C -0.753 174.936 176.000 -0.519 0.000 0.941 112 Q CA -0.429 54.675 55.803 -1.165 0.000 0.931 112 Q CB 1.836 29.642 28.738 -1.553 0.000 1.215 112 Q HN 0.861 nan 8.270 nan 0.000 0.437 113 V N 0.534 120.221 119.914 -0.379 0.000 2.960 113 V HA 0.552 4.672 4.120 0.000 0.000 0.315 113 V C -0.515 175.514 176.094 -0.109 0.000 1.087 113 V CA -1.034 61.167 62.300 -0.164 0.000 0.982 113 V CB 1.895 33.690 31.823 -0.045 0.000 1.039 113 V HN 0.788 nan 8.190 nan 0.000 0.437 114 E N 1.852 122.035 120.200 -0.027 0.000 2.360 114 E HA 0.499 4.849 4.350 0.000 0.000 0.269 114 E C 0.690 177.372 176.600 0.138 0.000 1.022 114 E CA 0.861 57.267 56.400 0.010 0.000 0.887 114 E CB 0.934 30.628 29.700 -0.009 0.000 0.990 114 E HN 1.533 nan 8.360 nan 0.000 0.426 115 G N 2.485 111.351 108.800 0.110 0.000 2.693 115 G HA2 -0.260 3.701 3.960 0.000 0.000 0.226 115 G HA3 -0.260 3.701 3.960 0.000 0.000 0.226 115 G C -0.459 174.512 174.900 0.119 0.000 1.354 115 G CA -0.584 44.636 45.100 0.200 0.000 0.873 115 G HN 0.524 nan 8.290 nan 0.000 0.562 116 I N 1.567 122.186 120.570 0.083 0.000 2.466 116 I HA 0.306 4.477 4.170 0.000 0.000 0.279 116 I C -2.255 173.580 176.117 -0.469 0.000 1.033 116 I CA -1.816 59.406 61.300 -0.130 0.000 1.123 116 I CB 2.081 40.047 38.000 -0.056 0.000 1.237 116 I HN 0.176 nan 8.210 nan 0.000 0.460 117 P HA -0.007 nan 4.420 nan 0.000 0.264 117 P C 0.211 177.157 177.300 -0.590 0.000 1.183 117 P CA 0.158 62.409 63.100 -1.415 0.000 0.763 117 P CB 0.366 31.543 31.700 -0.872 0.000 0.807 118 T N -0.426 113.887 114.554 -0.401 0.000 2.849 118 T HA 0.112 4.462 4.350 0.000 0.000 0.284 118 T C 1.218 175.863 174.700 -0.093 0.000 1.004 118 T CA -0.380 61.648 62.100 -0.119 0.000 1.021 118 T CB 0.559 69.441 68.868 0.023 0.000 1.013 118 T HN 0.368 nan 8.240 nan 0.000 0.527 119 Q N 0.107 119.879 119.800 -0.047 0.000 2.096 119 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 119 Q C 1.900 177.893 176.000 -0.011 0.000 0.982 119 Q CA 1.998 57.783 55.803 -0.031 0.000 0.850 119 Q CB -0.316 28.412 28.738 -0.017 0.000 0.901 119 Q HN 0.936 nan 8.270 nan 0.000 0.422 120 D N 0.306 120.711 120.400 0.009 0.000 2.117 120 D HA -0.163 4.477 4.640 0.000 0.000 0.197 120 D C 1.806 178.131 176.300 0.042 0.000 0.987 120 D CA 1.507 55.524 54.000 0.028 0.000 0.829 120 D CB -0.051 40.773 40.800 0.041 0.000 0.961 120 D HN 0.229 nan 8.370 nan 0.000 0.460 121 A N 0.106 122.958 122.820 0.054 0.000 1.902 121 A HA -0.094 4.226 4.320 0.000 0.000 0.217 121 A C 2.432 180.034 177.584 0.030 0.000 1.181 121 A CA 1.263 53.350 52.037 0.083 0.000 0.623 121 A CB -0.887 18.196 19.000 0.138 0.000 0.818 121 A HN 0.391 nan 8.150 nan 0.000 0.443 122 L N -1.034 120.176 121.223 -0.022 0.000 2.093 122 L HA -0.178 4.162 4.340 0.000 0.000 0.208 122 L C 2.615 179.486 176.870 0.000 0.000 1.085 122 L CA 1.708 56.533 54.840 -0.024 0.000 0.755 122 L CB -0.485 41.546 42.059 -0.047 0.000 0.904 122 L HN 0.571 nan 8.230 nan 0.000 0.435 123 E N 0.419 120.623 120.200 0.007 0.000 2.110 123 E HA -0.241 4.109 4.350 0.000 0.000 0.193 123 E C 2.224 178.837 176.600 0.022 0.000 0.988 123 E CA 1.174 57.582 56.400 0.014 0.000 0.804 123 E CB 0.029 29.738 29.700 0.014 0.000 0.745 123 E HN 0.459 nan 8.360 nan 0.000 0.458 124 A N 0.833 123.673 122.820 0.033 0.000 1.902 124 A HA -0.141 4.180 4.320 0.000 0.000 0.217 124 A C 2.167 179.767 177.584 0.027 0.000 1.181 124 A CA 1.065 53.126 52.037 0.040 0.000 0.623 124 A CB -0.623 18.419 19.000 0.071 0.000 0.818 124 A HN 0.299 nan 8.150 nan 0.000 0.443 125 L N -1.109 120.131 121.223 0.028 0.000 2.083 125 L HA -0.200 4.140 4.340 0.000 0.000 0.209 125 L C 2.849 179.729 176.870 0.018 0.000 1.083 125 L CA 1.511 56.361 54.840 0.016 0.000 0.752 125 L CB -0.464 41.604 42.059 0.015 0.000 0.899 125 L HN 0.358 nan 8.230 nan 0.000 0.433 126 R N -0.177 120.336 120.500 0.021 0.000 2.090 126 R HA -0.093 4.247 4.340 0.000 0.000 0.228 126 R C 1.863 178.180 176.300 0.027 0.000 1.110 126 R CA 1.549 57.666 56.100 0.029 0.000 0.973 126 R CB -0.231 30.083 30.300 0.025 0.000 0.869 126 R HN 0.425 nan 8.270 nan 0.000 0.440 127 N N -1.090 117.622 118.700 0.019 0.000 2.387 127 N HA 0.090 4.830 4.740 0.000 0.000 0.176 127 N C -0.040 175.476 175.510 0.010 0.000 1.022 127 N CA 0.888 53.948 53.050 0.015 0.000 0.883 127 N CB 1.035 39.530 38.487 0.014 0.000 1.019 127 N HN 0.239 nan 8.380 nan 0.000 0.435 128 G N -0.133 108.669 108.800 0.002 0.000 2.397 128 G HA2 0.269 4.229 3.960 0.000 0.000 0.453 128 G HA3 0.269 4.229 3.960 0.000 0.000 0.453 128 G C -1.330 173.548 174.900 -0.037 0.000 1.579 128 G CA -0.528 44.562 45.100 -0.016 0.000 0.906 128 G HN 0.302 nan 8.290 nan 0.000 0.675 129 V N -1.228 118.628 119.914 -0.096 0.000 3.074 129 V HA 0.978 5.098 4.120 0.000 0.000 0.314 129 V C 0.049 176.019 176.094 -0.207 0.000 1.117 129 V CA -0.841 61.337 62.300 -0.202 0.000 1.014 129 V CB 2.030 33.576 31.823 -0.463 0.000 1.057 129 V HN 1.057 nan 8.190 nan 0.000 0.438 130 T N 4.256 118.692 114.554 -0.196 0.000 2.770 130 T HA 0.628 4.978 4.350 0.000 0.000 0.297 130 T C -0.082 174.573 174.700 -0.075 0.000 0.997 130 T CA -0.161 61.890 62.100 -0.082 0.000 0.949 130 T CB 0.403 69.275 68.868 0.007 0.000 0.941 130 T HN 0.592 nan 8.240 nan 0.000 0.457 131 L N 2.478 123.655 121.223 -0.077 0.000 2.472 131 L HA 0.444 4.784 4.340 0.000 0.000 0.256 131 L C 2.180 179.064 176.870 0.024 0.000 1.111 131 L CA -0.857 53.975 54.840 -0.014 0.000 0.800 131 L CB 0.359 42.397 42.059 -0.035 0.000 1.286 131 L HN 0.543 nan 8.230 nan 0.000 0.479 132 N N 0.586 119.307 118.700 0.035 0.000 2.364 132 N HA -0.161 4.579 4.740 0.000 0.000 0.183 132 N C 0.647 176.168 175.510 0.018 0.000 1.022 132 N CA 1.281 54.349 53.050 0.029 0.000 0.883 132 N CB 0.153 38.656 38.487 0.027 0.000 0.965 132 N HN 0.711 nan 8.380 nan 0.000 0.438 133 D N -0.803 119.604 120.400 0.012 0.000 2.342 133 D HA 0.211 4.851 4.640 0.000 0.000 0.221 133 D C 0.874 177.178 176.300 0.006 0.000 1.101 133 D CA 0.127 54.132 54.000 0.009 0.000 0.837 133 D CB 0.143 40.949 40.800 0.009 0.000 0.938 133 D HN 0.284 nan 8.370 nan 0.000 0.508 134 G N 0.460 109.262 108.800 0.003 0.000 2.462 134 G HA2 -0.042 3.919 3.960 0.000 0.000 0.685 134 G HA3 -0.042 3.919 3.960 0.000 0.000 0.685 134 G C -3.048 171.844 174.900 -0.014 0.000 1.295 134 G CA -0.958 44.141 45.100 -0.001 0.000 0.941 134 G HN 0.077 nan 8.290 nan 0.000 0.554 135 P HA 0.374 nan 4.420 nan 0.000 0.272 135 P C 0.610 177.897 177.300 -0.022 0.000 1.223 135 P CA 0.356 63.442 63.100 -0.024 0.000 0.784 135 P CB 0.549 32.242 31.700 -0.011 0.000 0.923 136 T N -0.201 114.333 114.554 -0.034 0.000 2.922 136 T HA 0.498 4.848 4.350 0.000 0.000 0.285 136 T C 0.414 175.116 174.700 0.004 0.000 1.005 136 T CA -0.857 61.233 62.100 -0.016 0.000 1.061 136 T CB 0.246 69.093 68.868 -0.034 0.000 1.007 136 T HN 0.117 nan 8.240 nan 0.000 0.502 137 L N 2.199 123.439 121.223 0.028 0.000 2.464 137 L HA 0.338 4.678 4.340 0.000 0.000 0.264 137 L C -1.889 175.012 176.870 0.052 0.000 1.199 137 L CA -2.185 52.679 54.840 0.041 0.000 0.818 137 L CB -0.074 42.026 42.059 0.067 0.000 1.102 137 L HN 0.491 nan 8.230 nan 0.000 0.473 138 P HA 0.105 nan 4.420 nan 0.000 0.266 138 P C -1.056 176.315 177.300 0.118 0.000 1.193 138 P CA 0.140 63.271 63.100 0.051 0.000 0.770 138 P CB 0.693 32.405 31.700 0.020 0.000 0.836 139 A N 1.995 124.885 122.820 0.117 0.000 2.569 139 A HA 0.768 5.089 4.320 0.000 0.000 0.290 139 A C -0.281 177.378 177.584 0.124 0.000 1.136 139 A CA -0.378 51.754 52.037 0.159 0.000 0.710 139 A CB 1.283 20.341 19.000 0.095 0.000 1.303 139 A HN 0.536 nan 8.150 nan 0.000 0.413 140 G N -0.698 108.175 108.800 0.121 0.000 2.377 140 G HA2 0.710 4.671 3.960 0.000 0.000 0.299 140 G HA3 0.710 4.671 3.960 0.000 0.000 0.299 140 G C -0.296 174.624 174.900 0.033 0.000 1.150 140 G CA 0.259 45.401 45.100 0.072 0.000 0.847 140 G HN 1.924 nan 8.290 nan 0.000 0.501 141 A N 2.125 124.954 122.820 0.016 0.000 2.480 141 A HA 0.714 5.034 4.320 0.000 0.000 0.289 141 A C -0.916 176.661 177.584 -0.013 0.000 1.044 141 A CA -0.658 51.377 52.037 -0.004 0.000 0.761 141 A CB 1.653 20.651 19.000 -0.003 0.000 1.289 141 A HN 0.515 nan 8.150 nan 0.000 0.401 142 E N 1.265 121.452 120.200 -0.023 0.000 2.331 142 E HA 0.361 4.711 4.350 0.000 0.000 0.275 142 E C -1.531 175.059 176.600 -0.016 0.000 0.895 142 E CA -0.829 55.559 56.400 -0.019 0.000 0.753 142 E CB 2.366 32.059 29.700 -0.011 0.000 1.216 142 E HN 0.569 nan 8.360 nan 0.000 0.434 143 L N 2.877 124.090 121.223 -0.017 0.000 2.367 143 L HA 0.265 4.605 4.340 0.000 0.000 0.275 143 L C -0.366 176.520 176.870 0.027 0.000 1.129 143 L CA -0.118 54.720 54.840 -0.003 0.000 0.839 143 L CB 0.669 42.710 42.059 -0.031 0.000 1.133 143 L HN 0.402 nan 8.230 nan 0.000 0.453 144 V N 1.153 121.111 119.914 0.073 0.000 3.102 144 V HA 0.652 4.773 4.120 0.000 0.000 0.312 144 V C -0.469 175.668 176.094 0.070 0.000 1.135 144 V CA -1.129 61.216 62.300 0.075 0.000 1.022 144 V CB 1.815 33.712 31.823 0.124 0.000 1.056 144 V HN 0.627 nan 8.190 nan 0.000 0.436 145 D N 1.240 121.639 120.400 -0.002 0.000 2.382 145 D HA 0.153 4.793 4.640 0.000 0.000 0.240 145 D C 0.167 176.337 176.300 -0.217 0.000 1.146 145 D CA 0.222 54.183 54.000 -0.066 0.000 0.897 145 D CB 0.990 41.729 40.800 -0.101 0.000 1.197 145 D HN 0.915 nan 8.370 nan 0.000 0.432 146 E N 1.374 121.391 120.200 -0.306 0.000 2.558 146 E HA 0.011 4.361 4.350 0.000 0.000 0.255 146 E C -2.138 173.943 176.600 -0.864 0.000 0.968 146 E CA -1.105 54.800 56.400 -0.825 0.000 0.939 146 E CB 0.356 29.740 29.700 -0.526 0.000 0.921 146 E HN 0.030 nan 8.360 nan 0.000 0.477 147 P HA -0.023 nan 4.420 nan 0.000 0.268 147 P C -0.301 176.327 177.300 -1.119 0.000 1.204 147 P CA 0.119 62.391 63.100 -1.381 0.000 0.768 147 P CB 1.165 31.345 31.700 -2.534 0.000 0.842 148 A N 4.297 126.674 122.820 -0.738 0.000 2.019 148 A HA -0.129 4.192 4.320 0.000 0.000 0.219 148 A C 1.505 178.904 177.584 -0.308 0.000 1.164 148 A CA 0.995 52.793 52.037 -0.399 0.000 0.644 148 A CB -1.158 17.733 19.000 -0.181 0.000 0.805 148 A HN 0.818 nan 8.150 nan 0.000 0.449 149 W N -1.341 119.835 121.300 -0.206 0.000 3.180 149 W HA 0.398 5.058 4.660 0.000 0.000 0.254 149 W C 0.093 176.558 176.519 -0.089 0.000 1.318 149 W CA -0.842 56.443 57.345 -0.102 0.000 1.608 149 W CB -0.931 28.493 29.460 -0.060 0.000 1.124 149 W HN 0.169 nan 8.180 nan 0.000 0.694 150 L N 3.028 123.951 121.223 -0.499 0.000 2.490 150 L HA 0.082 4.422 4.340 0.000 0.000 0.274 150 L C 0.043 176.816 176.870 -0.162 0.000 1.201 150 L CA -0.029 54.455 54.840 -0.593 0.000 0.869 150 L CB 0.050 41.601 42.059 -0.848 0.000 1.123 150 L HN 0.174 nan 8.230 nan 0.000 0.484 151 W N 3.909 125.220 121.300 0.019 0.000 2.578 151 W HA 0.753 5.413 4.660 0.001 0.000 0.353 151 W C -2.451 174.086 176.519 0.030 0.000 1.088 151 W CA -2.600 54.766 57.345 0.036 0.000 1.235 151 W CB -0.969 28.532 29.460 0.068 0.000 1.362 151 W HN 0.380 nan 8.180 nan 0.000 0.592 152 P HA 0.158 nan 4.420 nan 0.000 0.271 152 P C -0.611 176.811 177.300 0.204 0.000 1.216 152 P CA -0.360 62.813 63.100 0.122 0.000 0.776 152 P CB 0.662 32.432 31.700 0.116 0.000 0.881 153 R N 3.039 123.593 120.500 0.091 0.000 2.404 153 R HA 0.303 4.643 4.340 0.000 0.000 0.291 153 R C -0.181 176.149 176.300 0.050 0.000 1.025 153 R CA -0.552 55.598 56.100 0.084 0.000 0.991 153 R CB 0.403 30.662 30.300 -0.068 0.000 1.053 153 R HN 0.554 nan 8.270 nan 0.000 0.479 154 N N 5.415 124.168 118.700 0.089 0.000 2.531 154 N HA 0.310 5.050 4.740 0.000 0.000 0.268 154 N C -2.786 172.797 175.510 0.121 0.000 1.023 154 N CA -1.601 51.501 53.050 0.086 0.000 0.896 154 N CB 1.694 40.251 38.487 0.116 0.000 1.233 154 N HN 0.362 nan 8.380 nan 0.000 0.512 155 P HA 0.389 nan 4.420 nan 0.000 0.274 155 P C -2.669 174.567 177.300 -0.107 0.000 1.246 155 P CA -0.925 62.168 63.100 -0.012 0.000 0.795 155 P CB 0.453 32.161 31.700 0.012 0.000 1.006 156 P HA 0.162 nan 4.420 nan 0.000 0.275 156 P C 0.393 177.628 177.300 -0.108 0.000 1.266 156 P CA -0.378 62.675 63.100 -0.078 0.000 0.793 156 P CB 0.431 32.111 31.700 -0.034 0.000 1.074 157 I N -2.334 118.176 120.570 -0.100 0.000 3.194 157 I HA 0.295 4.465 4.170 0.000 0.000 0.283 157 I C 0.651 176.725 176.117 -0.072 0.000 1.199 157 I CA -0.518 60.719 61.300 -0.105 0.000 1.328 157 I CB 0.130 38.063 38.000 -0.111 0.000 1.404 157 I HN 0.081 nan 8.210 nan 0.000 0.618 161 K N 0.575 120.968 120.400 -0.012 0.000 2.044 161 K HA -0.156 4.165 4.320 0.000 0.000 0.210 161 K C 1.458 178.052 176.600 -0.009 0.000 1.049 161 K CA 2.560 58.841 56.287 -0.010 0.000 0.927 161 K CB -0.681 nan 32.500 nan 0.000 0.713 161 K HN 0.693 nan 8.250 nan 0.000 0.443 162 S N -0.547 115.148 115.700 -0.009 0.000 2.593 162 S HA 0.276 4.747 4.470 0.000 0.000 0.217 162 S C 0.515 175.111 174.600 -0.006 0.000 0.966 162 S CA -0.217 57.978 58.200 -0.007 0.000 0.914 162 S CB -0.511 62.685 63.200 -0.007 0.000 0.776 162 S HN 0.431 nan 8.310 nan 0.000 0.523 163 I N 3.367 123.932 120.570 -0.009 0.000 2.389 163 I HA 0.413 4.583 4.170 0.000 0.000 0.288 163 I C -2.363 173.749 176.117 -0.008 0.000 0.999 163 I CA -2.567 58.729 61.300 -0.007 0.000 1.129 163 I CB 1.942 39.935 38.000 -0.012 0.000 1.288 163 I HN 0.024 nan 8.210 nan 0.000 0.444 164 P HA 0.220 nan 4.420 nan 0.000 0.274 164 P C -0.495 176.795 177.300 -0.016 0.000 1.246 164 P CA -0.128 62.970 63.100 -0.004 0.000 0.795 164 P CB 0.973 32.676 31.700 0.005 0.000 1.006 165 T N -2.460 112.073 114.554 -0.035 0.000 2.930 165 T HA 0.683 5.033 4.350 0.000 0.000 0.290 165 T C -0.288 174.361 174.700 -0.085 0.000 1.052 165 T CA -0.647 61.402 62.100 -0.085 0.000 1.017 165 T CB 1.118 69.897 68.868 -0.149 0.000 1.137 165 T HN 0.344 nan 8.240 nan 0.000 0.511 166 S N -0.438 115.170 115.700 -0.154 0.000 2.627 166 S HA 0.657 5.127 4.470 0.000 0.000 0.283 166 S C -1.799 172.658 174.600 -0.238 0.000 1.127 166 S CA -0.928 57.212 58.200 -0.099 0.000 0.863 166 S CB 1.080 64.233 63.200 -0.079 0.000 1.121 166 S HN 0.774 nan 8.310 nan 0.000 0.479 167 W N 1.644 122.917 121.300 -0.045 0.000 2.573 167 W HA 0.689 5.349 4.660 0.000 0.000 0.326 167 W C -0.818 175.686 176.519 -0.025 0.000 1.049 167 W CA -0.501 56.830 57.345 -0.024 0.000 1.220 167 W CB 0.754 30.202 29.460 -0.021 0.000 1.373 167 W HN 0.299 nan 8.180 nan 0.000 0.507 168 L N 2.908 124.246 121.223 0.191 0.000 2.342 168 L HA 0.552 4.892 4.340 0.000 0.000 0.271 168 L C -0.093 176.804 176.870 0.046 0.000 1.008 168 L CA -1.361 53.528 54.840 0.081 0.000 0.818 168 L CB 1.790 43.851 42.059 0.003 0.000 1.296 168 L HN 0.273 nan 8.230 nan 0.000 0.427 169 K N 3.308 123.655 120.400 -0.089 0.000 2.293 169 K HA 0.591 4.912 4.320 0.000 0.000 0.267 169 K C -1.274 175.245 176.600 -0.135 0.000 1.010 169 K CA -0.365 55.734 56.287 -0.312 0.000 0.875 169 K CB 0.916 33.181 32.500 -0.391 0.000 1.106 169 K HN 0.522 nan 8.250 nan 0.000 0.450 170 I N 3.488 124.016 120.570 -0.071 0.000 2.406 170 I HA 0.206 4.376 4.170 0.000 0.000 0.290 170 I C -0.513 175.639 176.117 0.058 0.000 0.999 170 I CA -0.797 60.511 61.300 0.014 0.000 1.124 170 I CB 2.311 40.330 38.000 0.031 0.000 1.289 170 I HN 0.540 nan 8.210 nan 0.000 0.441 171 T N 7.250 121.816 114.554 0.020 0.000 2.791 171 T HA 0.574 4.924 4.350 0.000 0.000 0.288 171 T C -0.231 174.409 174.700 -0.100 0.000 0.999 171 T CA -0.412 61.657 62.100 -0.051 0.000 0.952 171 T CB 0.793 69.627 68.868 -0.056 0.000 0.938 171 T HN 0.264 nan 8.240 nan 0.000 0.444 172 L N 2.808 123.942 121.223 -0.148 0.000 2.330 172 L HA 0.517 4.857 4.340 0.000 0.000 0.271 172 L C -0.453 176.199 176.870 -0.363 0.000 1.013 172 L CA -1.043 53.737 54.840 -0.099 0.000 0.816 172 L CB 1.812 43.915 42.059 0.073 0.000 1.287 172 L HN 0.731 nan 8.230 nan 0.000 0.435 173 Y N -0.405 119.937 120.300 0.070 0.000 2.706 173 Y HA 0.337 4.888 4.550 0.001 0.000 0.255 173 Y C 0.004 175.935 175.900 0.051 0.000 1.163 173 Y CA -0.428 57.704 58.100 0.054 0.000 1.174 173 Y CB 0.688 39.169 38.460 0.036 0.000 1.200 173 Y HN 0.504 nan 8.280 nan 0.000 0.544 174 E N -0.895 119.387 120.200 0.138 0.000 2.446 174 E HA 0.664 5.015 4.350 0.000 0.000 0.276 174 E C -0.131 176.521 176.600 0.088 0.000 0.969 174 E CA -0.967 55.494 56.400 0.102 0.000 0.800 174 E CB 2.004 31.753 29.700 0.081 0.000 1.341 174 E HN 0.135 nan 8.360 nan 0.000 0.460 175 G N 1.210 110.055 108.800 0.075 0.000 4.683 175 G HA2 0.189 4.150 3.960 0.000 0.000 0.273 175 G HA3 0.189 4.150 3.960 0.000 0.000 0.273 175 G C -0.098 174.835 174.900 0.055 0.000 1.065 175 G CA -0.329 44.816 45.100 0.076 0.000 0.837 175 G HN 0.094 nan 8.290 nan 0.000 0.526 176 R N 0.627 121.151 120.500 0.040 0.000 2.707 176 R HA 0.134 4.475 4.340 0.000 0.000 0.270 176 R C 0.776 177.089 176.300 0.021 0.000 1.083 176 R CA -0.467 55.649 56.100 0.027 0.000 1.182 176 R CB 0.555 30.866 30.300 0.018 0.000 1.084 176 R HN 0.317 nan 8.270 nan 0.000 0.528 177 N N 2.078 120.789 118.700 0.019 0.000 2.301 177 N HA -0.159 4.581 4.740 0.000 0.000 0.267 177 N C -0.495 175.017 175.510 0.004 0.000 1.304 177 N CA 0.451 53.510 53.050 0.016 0.000 0.851 177 N CB 0.335 38.831 38.487 0.015 0.000 1.070 177 N HN 0.457 nan 8.380 nan 0.000 0.483 178 R N 1.372 121.873 120.500 0.002 0.000 3.387 178 R HA -0.287 4.053 4.340 0.000 0.000 0.254 178 R C 1.082 177.357 176.300 -0.041 0.000 1.006 178 R CA 0.748 56.839 56.100 -0.016 0.000 0.677 178 R CB -1.360 28.938 30.300 -0.004 0.000 1.063 178 R HN 0.769 nan 8.270 nan 0.000 0.453 179 Q N 0.500 120.266 119.800 -0.056 0.000 2.046 179 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 179 Q C 1.802 177.741 176.000 -0.102 0.000 0.975 179 Q CA 1.860 57.625 55.803 -0.064 0.000 0.836 179 Q CB 0.203 28.913 28.738 -0.046 0.000 0.896 179 Q HN 0.425 nan 8.270 nan 0.000 0.428 180 V N 0.995 120.793 119.914 -0.194 0.000 2.295 180 V HA -0.284 3.836 4.120 0.000 0.000 0.246 180 V C 2.350 178.375 176.094 -0.115 0.000 1.049 180 V CA 2.161 64.333 62.300 -0.213 0.000 1.024 180 V CB -0.591 30.976 31.823 -0.425 0.000 0.648 180 V HN 0.360 nan 8.190 nan 0.000 0.447 181 R N -0.309 120.134 120.500 -0.096 0.000 2.091 181 R HA -0.141 4.199 4.340 0.000 0.000 0.238 181 R C 2.542 178.832 176.300 -0.017 0.000 1.136 181 R CA 1.537 57.610 56.100 -0.044 0.000 0.959 181 R CB -0.352 29.931 30.300 -0.028 0.000 0.856 181 R HN 0.490 nan 8.270 nan 0.000 0.437 182 R N 0.047 120.537 120.500 -0.016 0.000 2.092 182 R HA -0.020 4.320 4.340 0.000 0.000 0.231 182 R C 2.323 178.642 176.300 0.032 0.000 1.119 182 R CA 1.363 57.470 56.100 0.011 0.000 0.970 182 R CB -0.174 30.129 30.300 0.006 0.000 0.864 182 R HN 0.228 nan 8.270 nan 0.000 0.440 183 M N 0.031 119.629 119.600 -0.003 0.000 2.099 183 M HA -0.139 4.341 4.480 0.000 0.000 0.262 183 M C 2.554 178.893 176.300 0.064 0.000 1.067 183 M CA 2.175 57.474 55.300 -0.000 0.000 1.124 183 M CB -0.516 32.062 32.600 -0.037 0.000 1.353 183 M HN 0.263 nan 8.290 nan 0.000 0.410 184 T N -1.101 113.480 114.554 0.045 0.000 2.777 184 T HA -0.031 4.319 4.350 0.000 0.000 0.266 184 T C 1.887 176.651 174.700 0.108 0.000 1.040 184 T CA 1.238 63.390 62.100 0.086 0.000 1.141 184 T CB -0.589 68.311 68.868 0.053 0.000 0.868 184 T HN 0.358 nan 8.240 nan 0.000 0.444 185 A N 1.259 124.117 122.820 0.063 0.000 1.902 185 A HA -0.121 4.199 4.320 0.000 0.000 0.217 185 A C 2.186 179.797 177.584 0.045 0.000 1.181 185 A CA 2.093 54.148 52.037 0.029 0.000 0.623 185 A CB -1.363 17.645 19.000 0.012 0.000 0.818 185 A HN 0.830 nan 8.150 nan 0.000 0.443 186 H N 0.094 119.159 119.070 -0.008 0.000 2.352 186 H HA -0.107 4.450 4.556 0.000 0.000 0.299 186 H C 1.680 177.008 175.328 0.000 0.000 1.097 186 H CA 2.427 58.471 56.048 -0.006 0.000 1.311 186 H CB -0.004 29.760 29.762 0.003 0.000 1.377 186 H HN 0.351 nan 8.280 nan 0.000 0.504 187 V N -2.596 117.446 119.914 0.215 0.000 3.623 187 V HA 0.397 4.517 4.120 0.000 0.000 0.271 187 V C 1.460 177.613 176.094 0.097 0.000 1.248 187 V CA 0.726 63.141 62.300 0.192 0.000 1.156 187 V CB -0.112 31.866 31.823 0.259 0.000 0.870 187 V HN 0.706 nan 8.190 nan 0.000 0.453 188 G N 0.081 108.822 108.800 -0.099 0.000 2.154 188 G HA2 -0.185 3.776 3.960 0.000 0.000 0.186 188 G HA3 -0.185 3.776 3.960 0.000 0.000 0.186 188 G C -0.401 173.921 174.900 -0.963 0.000 1.000 188 G CA 0.002 44.799 45.100 -0.505 0.000 0.664 188 G HN 0.577 nan 8.290 nan 0.000 0.513 189 F N 0.974 120.910 119.950 -0.024 0.000 2.769 189 F HA 0.411 4.939 4.527 0.000 0.000 0.358 189 F C -2.334 173.437 175.800 -0.049 0.000 1.285 189 F CA -2.195 55.781 58.000 -0.039 0.000 1.199 189 F CB 1.943 40.920 39.000 -0.039 0.000 1.558 189 F HN -0.162 nan 8.300 nan 0.000 0.583 190 P HA 0.045 nan 4.420 nan 0.000 0.266 190 P C 0.166 177.457 177.300 -0.015 0.000 1.195 190 P CA 0.198 63.293 63.100 -0.008 0.000 0.768 190 P CB 0.657 32.334 31.700 -0.037 0.000 0.838 191 T N 3.456 117.994 114.554 -0.027 0.000 2.851 191 T HA 0.142 4.492 4.350 0.000 0.000 0.298 191 T C 1.428 176.088 174.700 -0.067 0.000 0.977 191 T CA 0.135 62.201 62.100 -0.058 0.000 1.126 191 T CB -0.020 68.821 68.868 -0.045 0.000 0.916 191 T HN 0.263 nan 8.240 nan 0.000 0.529 192 L N 2.302 123.455 121.223 -0.117 0.000 2.425 192 L HA 0.380 4.720 4.340 0.000 0.000 0.215 192 L C 1.227 178.030 176.870 -0.112 0.000 1.065 192 L CA 0.328 55.097 54.840 -0.117 0.000 0.842 192 L CB 0.205 42.166 42.059 -0.163 0.000 1.033 192 L HN 0.421 nan 8.230 nan 0.000 0.474 193 R N 0.371 120.785 120.500 -0.143 0.000 2.604 193 R HA 0.529 4.869 4.340 0.000 0.000 0.270 193 R C -2.196 174.103 176.300 -0.003 0.000 1.052 193 R CA -0.637 55.420 56.100 -0.072 0.000 0.902 193 R CB 2.228 32.454 30.300 -0.123 0.000 1.233 193 R HN -0.120 nan 8.270 nan 0.000 0.455 194 L N 5.675 126.977 121.223 0.131 0.000 2.406 194 L HA 0.592 4.932 4.340 0.000 0.000 0.272 194 L C -1.608 175.465 176.870 0.339 0.000 0.980 194 L CA -0.345 54.621 54.840 0.211 0.000 0.831 194 L CB 1.835 43.983 42.059 0.148 0.000 1.253 194 L HN 0.633 nan 8.230 nan 0.000 0.406 195 I N 4.651 125.491 120.570 0.451 0.000 2.410 195 I HA 0.463 4.633 4.170 0.000 0.000 0.286 195 I C -0.153 176.273 176.117 0.514 0.000 1.009 195 I CA -0.705 60.890 61.300 0.492 0.000 1.111 195 I CB 1.736 40.041 38.000 0.509 0.000 1.262 195 I HN 0.557 nan 8.210 nan 0.000 0.443 196 R N 4.570 125.280 120.500 0.350 0.000 2.242 196 R HA 0.099 4.439 4.340 0.000 0.000 0.334 196 R C 0.212 176.576 176.300 0.107 0.000 1.071 196 R CA -0.028 56.094 56.100 0.037 0.000 0.922 196 R CB 0.450 30.670 30.300 -0.133 0.000 1.023 196 R HN 0.647 nan 8.270 nan 0.000 0.458 197 Y N 3.968 124.291 120.300 0.038 0.000 2.347 197 Y HA 0.340 4.890 4.550 0.000 0.000 0.294 197 Y C -0.279 175.591 175.900 -0.050 0.000 1.117 197 Y CA 0.833 58.953 58.100 0.033 0.000 1.184 197 Y CB 0.659 39.261 38.460 0.236 0.000 1.047 197 Y HN 0.589 nan 8.280 nan 0.000 0.546 198 A N 0.797 123.474 122.820 -0.238 0.000 2.539 198 A HA 0.686 5.006 4.320 0.000 0.000 0.296 198 A C -1.496 175.981 177.584 -0.179 0.000 1.073 198 A CA -0.729 51.140 52.037 -0.280 0.000 0.700 198 A CB 1.390 20.279 19.000 -0.186 0.000 1.296 198 A HN 0.271 nan 8.150 nan 0.000 0.405 199 M N 2.029 121.565 119.600 -0.106 0.000 2.255 199 M HA 0.518 4.999 4.480 0.000 0.000 0.275 199 M C 0.512 176.817 176.300 0.008 0.000 1.050 199 M CA 1.075 56.342 55.300 -0.054 0.000 0.978 199 M CB 1.544 34.129 32.600 -0.026 0.000 1.761 199 M HN 2.464 nan 8.290 nan 0.000 0.479 200 G N 3.741 112.525 108.800 -0.027 0.000 2.622 200 G HA2 -0.319 3.641 3.960 0.000 0.000 0.307 200 G HA3 -0.319 3.641 3.960 0.000 0.000 0.307 200 G C 0.078 174.868 174.900 -0.183 0.000 1.226 200 G CA 0.704 45.769 45.100 -0.057 0.000 0.997 200 G HN 0.759 nan 8.290 nan 0.000 0.551 201 D N 0.316 120.451 120.400 -0.442 0.000 2.348 201 D HA 0.179 4.820 4.640 0.000 0.000 0.216 201 D C 0.826 176.776 176.300 -0.584 0.000 0.970 201 D CA 0.946 54.586 54.000 -0.600 0.000 0.889 201 D CB -0.044 40.181 40.800 -0.958 0.000 0.912 201 D HN 0.431 nan 8.370 nan 0.000 0.524 202 Y N -0.187 120.061 120.300 -0.087 0.000 2.457 202 Y HA 0.436 4.987 4.550 0.001 0.000 0.333 202 Y C 0.955 176.726 175.900 -0.214 0.000 1.119 202 Y CA -0.942 57.086 58.100 -0.121 0.000 1.143 202 Y CB 1.658 40.058 38.460 -0.100 0.000 1.230 202 Y HN -0.270 nan 8.280 nan 0.000 0.469 203 S N 0.380 116.011 115.700 -0.115 0.000 2.685 203 S HA 0.455 4.925 4.470 0.000 0.000 0.282 203 S C -0.442 173.925 174.600 -0.388 0.000 1.159 203 S CA -0.920 57.010 58.200 -0.450 0.000 0.833 203 S CB 0.883 63.707 63.200 -0.628 0.000 1.151 203 S HN 0.700 nan 8.310 nan 0.000 0.485 204 L N 0.735 121.600 121.223 -0.597 0.000 2.610 204 L HA 0.186 4.527 4.340 0.000 0.000 0.232 204 L C -0.251 176.475 176.870 -0.240 0.000 1.149 204 L CA 0.119 54.750 54.840 -0.348 0.000 0.872 204 L CB -0.692 41.183 42.059 -0.308 0.000 0.992 204 L HN 0.633 nan 8.230 nan 0.000 0.447 205 D N 1.654 121.929 120.400 -0.209 0.000 2.581 205 D HA -0.089 4.551 4.640 0.000 0.000 0.238 205 D C 0.620 176.870 176.300 -0.082 0.000 1.145 205 D CA 0.752 54.694 54.000 -0.096 0.000 0.866 205 D CB 0.011 40.784 40.800 -0.045 0.000 1.151 205 D HN 0.215 nan 8.370 nan 0.000 0.500 206 N N -0.171 118.489 118.700 -0.066 0.000 2.741 206 N HA -0.247 4.493 4.740 0.000 0.000 0.251 206 N C -0.731 174.740 175.510 -0.065 0.000 1.112 206 N CA -0.058 52.964 53.050 -0.048 0.000 0.750 206 N CB -0.640 37.825 38.487 -0.035 0.000 1.119 206 N HN 0.196 nan 8.380 nan 0.000 0.561 207 L N 0.966 122.132 121.223 -0.094 0.000 2.318 207 L HA 0.678 5.018 4.340 0.000 0.000 0.277 207 L C 0.262 177.027 176.870 -0.175 0.000 1.008 207 L CA -0.471 54.297 54.840 -0.120 0.000 0.846 207 L CB 1.004 42.986 42.059 -0.129 0.000 1.220 207 L HN 0.175 nan 8.230 nan 0.000 0.423 208 A N 3.968 126.692 122.820 -0.159 0.000 2.406 208 A HA 0.165 4.486 4.320 0.000 0.000 0.243 208 A C 0.448 177.772 177.584 -0.433 0.000 1.082 208 A CA -0.250 51.653 52.037 -0.224 0.000 0.786 208 A CB 0.032 18.960 19.000 -0.119 0.000 1.029 208 A HN 0.798 nan 8.150 nan 0.000 0.495 209 N N -0.001 118.265 118.700 -0.724 0.000 2.447 209 N HA 0.229 4.969 4.740 0.000 0.000 0.263 209 N C 1.128 176.360 175.510 -0.463 0.000 1.226 209 N CA 1.362 53.858 53.050 -0.924 0.000 0.906 209 N CB 0.240 37.817 38.487 -1.517 0.000 1.060 209 N HN 1.239 nan 8.380 nan 0.000 0.468 210 G N 2.353 110.860 108.800 -0.489 0.000 2.176 210 G HA2 -0.230 3.731 3.960 0.000 0.000 0.253 210 G HA3 -0.230 3.731 3.960 0.000 0.000 0.253 210 G C -0.138 174.900 174.900 0.231 0.000 0.979 210 G CA -0.023 44.996 45.100 -0.134 0.000 0.641 210 G HN 0.653 nan 8.290 nan 0.000 0.530 211 E N 0.172 120.400 120.200 0.046 0.000 2.248 211 E HA 0.570 4.920 4.350 0.000 0.000 0.272 211 E C 0.303 177.129 176.600 0.376 0.000 1.008 211 E CA -0.688 55.820 56.400 0.180 0.000 0.856 211 E CB 1.066 30.758 29.700 -0.014 0.000 1.120 211 E HN 0.498 nan 8.360 nan 0.000 0.397 212 W N 1.374 122.798 121.300 0.206 0.000 2.975 212 W HA 0.628 5.288 4.660 0.000 0.000 0.342 212 W C -0.826 175.734 176.519 0.068 0.000 1.168 212 W CA -1.062 56.393 57.345 0.183 0.000 1.141 212 W CB 0.784 30.360 29.460 0.194 0.000 1.445 212 W HN 0.574 nan 8.180 nan 0.000 0.560 213 R N 0.329 120.977 120.500 0.246 0.000 2.740 213 R HA 0.477 4.818 4.340 0.000 0.000 0.273 213 R C -0.869 175.556 176.300 0.208 0.000 0.998 213 R CA -0.768 55.358 56.100 0.044 0.000 0.900 213 R CB 2.557 32.843 30.300 -0.023 0.000 1.223 213 R HN 0.379 nan 8.270 nan 0.000 0.466 214 E N 1.797 122.078 120.200 0.134 0.000 2.283 214 E HA 0.221 4.571 4.350 0.000 0.000 0.278 214 E C -0.541 176.097 176.600 0.064 0.000 1.027 214 E CA -0.710 55.780 56.400 0.150 0.000 0.843 214 E CB 2.249 32.027 29.700 0.130 0.000 1.062 214 E HN 0.306 nan 8.360 nan 0.000 0.401 215 V N 3.366 123.306 119.914 0.043 0.000 2.370 215 V HA 0.301 4.421 4.120 0.000 0.000 0.279 215 V C 0.497 176.611 176.094 0.034 0.000 1.029 215 V CA -0.326 61.993 62.300 0.032 0.000 0.870 215 V CB 1.158 32.986 31.823 0.009 0.000 0.984 215 V HN 0.831 nan 8.190 nan 0.000 0.451 216 T N 0.795 115.370 114.554 0.035 0.000 2.831 216 T HA 0.793 5.143 4.350 0.000 0.000 0.287 216 T C -1.053 173.664 174.700 0.028 0.000 1.070 216 T CA -0.705 61.412 62.100 0.028 0.000 1.010 216 T CB 2.589 71.471 68.868 0.023 0.000 1.264 216 T HN 0.555 nan 8.240 nan 0.000 0.532 217 D N 0.000 120.413 120.400 0.021 0.000 6.856 217 D HA 0.000 4.640 4.640 0.000 0.000 0.175 217 D CA 0.000 54.011 54.000 0.018 0.000 0.868 217 D CB 0.000 40.812 40.800 0.020 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683