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 2rjz_1_B DATA FIRST_RESID 67 DATA SEQUENCE SLKQQFSTKA FQAANLEAYK AQMKEMEESF GALLRQLPXX XEVPGLLEDI DATA SEQUENCE TRTGLGSGLE FEEIKLLPEV AQQFYIELPI QISVVGGYHD LATFVSGVSS DATA SEQUENCE LPRIVTLHDF EIKPVAPXXT SKLRMSILAK TYRYN 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 67 S HA 0.000 nan 4.470 nan 0.000 0.327 67 S C 0.000 174.648 174.600 0.079 0.000 1.055 67 S CA 0.000 58.278 58.200 0.130 0.000 1.107 67 S CB 0.000 63.297 63.200 0.162 0.000 0.593 68 L N 1.917 123.179 121.223 0.065 0.000 2.042 68 L HA 0.063 4.404 4.340 0.002 0.000 0.210 68 L C 2.582 179.538 176.870 0.143 0.000 1.076 68 L CA 2.477 57.338 54.840 0.036 0.000 0.749 68 L CB -0.695 41.388 42.059 0.041 0.000 0.893 68 L HN 0.937 nan 8.230 nan 0.000 0.432 69 K N -1.129 119.383 120.400 0.186 0.000 2.057 69 K HA -0.224 4.097 4.320 0.002 0.000 0.207 69 K C 2.063 178.790 176.600 0.212 0.000 1.049 69 K CA 1.715 58.145 56.287 0.239 0.000 0.931 69 K CB -0.100 32.528 32.500 0.214 0.000 0.714 69 K HN 0.484 nan 8.250 nan 0.000 0.440 70 Q N 0.150 120.039 119.800 0.148 0.000 2.124 70 Q HA -0.191 4.150 4.340 0.002 0.000 0.202 70 Q C 2.215 178.276 176.000 0.102 0.000 0.977 70 Q CA 1.637 57.512 55.803 0.119 0.000 0.850 70 Q CB 0.022 28.814 28.738 0.090 0.000 0.901 70 Q HN 0.438 nan 8.270 nan 0.000 0.429 71 Q N -0.418 119.406 119.800 0.039 0.000 2.079 71 Q HA -0.142 4.199 4.340 0.002 0.000 0.200 71 Q C 1.737 177.725 176.000 -0.020 0.000 0.974 71 Q CA 1.176 56.947 55.803 -0.053 0.000 0.840 71 Q CB -0.041 28.579 28.738 -0.197 0.000 0.898 71 Q HN 0.301 nan 8.270 nan 0.000 0.430 72 F N 0.498 120.517 119.950 0.115 0.000 2.134 72 F HA -0.185 4.343 4.527 0.002 0.000 0.299 72 F C 2.543 178.517 175.800 0.290 0.000 1.097 72 F CA 1.160 59.274 58.000 0.190 0.000 1.264 72 F CB -0.440 38.598 39.000 0.063 0.000 1.001 72 F HN -0.052 nan 8.300 nan 0.000 0.479 73 S N -0.852 115.075 115.700 0.378 0.000 2.356 73 S HA -0.186 4.285 4.470 0.002 0.000 0.223 73 S C 2.124 176.877 174.600 0.255 0.000 1.032 73 S CA 1.804 60.185 58.200 0.302 0.000 1.005 73 S CB -0.772 62.549 63.200 0.202 0.000 0.867 73 S HN 0.362 nan 8.310 nan 0.000 0.449 74 T N 1.996 116.676 114.554 0.209 0.000 2.759 74 T HA -0.067 4.284 4.350 0.002 0.000 0.269 74 T C 1.437 176.308 174.700 0.286 0.000 1.042 74 T CA 1.168 63.382 62.100 0.190 0.000 1.140 74 T CB -0.184 68.760 68.868 0.127 0.000 0.864 74 T HN 0.394 nan 8.240 nan 0.000 0.455 75 K N 0.712 121.253 120.400 0.235 0.000 2.417 75 K HA 0.367 4.688 4.320 0.002 0.000 0.196 75 K C 2.214 178.737 176.600 -0.128 0.000 1.023 75 K CA 0.114 56.467 56.287 0.111 0.000 1.122 75 K CB 0.164 32.700 32.500 0.060 0.000 0.850 75 K HN 0.210 nan 8.250 nan 0.000 0.521 76 A N 1.534 124.356 122.820 0.003 0.000 1.978 76 A HA -0.187 4.134 4.320 0.002 0.000 0.220 76 A C 1.926 179.336 177.584 -0.291 0.000 1.170 76 A CA 1.214 53.065 52.037 -0.311 0.000 0.636 76 A CB -0.812 18.213 19.000 0.042 0.000 0.810 76 A HN 0.551 nan 8.150 nan 0.000 0.448 77 F N -0.259 119.599 119.950 -0.154 0.000 2.333 77 F HA -0.117 4.411 4.527 0.002 0.000 0.300 77 F C 1.899 177.625 175.800 -0.124 0.000 1.083 77 F CA 1.420 59.355 58.000 -0.109 0.000 1.395 77 F CB -0.534 38.431 39.000 -0.057 0.000 1.056 77 F HN 0.243 nan 8.300 nan 0.000 0.529 78 Q N 1.240 120.448 119.800 -0.987 0.000 2.389 78 Q HA 0.251 4.592 4.340 0.002 0.000 0.204 78 Q C 0.946 176.690 176.000 -0.427 0.000 0.944 78 Q CA 0.244 55.580 55.803 -0.780 0.000 0.908 78 Q CB 0.036 28.269 28.738 -0.842 0.000 1.002 78 Q HN 0.493 nan 8.270 nan 0.000 0.493 79 A N 0.696 123.234 122.820 -0.470 0.000 2.492 79 A HA 0.336 4.657 4.320 0.002 0.000 0.254 79 A C 1.257 178.745 177.584 -0.161 0.000 1.091 79 A CA 0.492 52.322 52.037 -0.344 0.000 0.768 79 A CB 0.305 18.968 19.000 -0.562 0.000 1.028 79 A HN 0.372 nan 8.150 nan 0.000 0.498 80 A N 2.680 125.452 122.820 -0.082 0.000 1.958 80 A HA -0.149 4.172 4.320 0.002 0.000 0.221 80 A C 1.177 178.749 177.584 -0.021 0.000 1.178 80 A CA 2.058 54.071 52.037 -0.040 0.000 0.642 80 A CB -0.325 18.666 19.000 -0.015 0.000 0.816 80 A HN 0.870 nan 8.150 nan 0.000 0.453 81 N N -0.920 117.779 118.700 -0.002 0.000 2.549 81 N HA 0.287 5.028 4.740 0.002 0.000 0.281 81 N C 0.039 175.574 175.510 0.042 0.000 1.084 81 N CA -0.561 52.501 53.050 0.019 0.000 0.862 81 N CB 1.305 39.810 38.487 0.031 0.000 1.333 81 N HN 0.008 nan 8.380 nan 0.000 0.523 82 L N 3.187 124.425 121.223 0.026 0.000 2.083 82 L HA 0.106 4.447 4.340 0.002 0.000 0.209 82 L C 1.528 178.458 176.870 0.100 0.000 1.083 82 L CA 1.938 56.805 54.840 0.045 0.000 0.752 82 L CB -0.113 41.961 42.059 0.025 0.000 0.899 82 L HN 0.535 nan 8.230 nan 0.000 0.433 83 E N -0.365 119.879 120.200 0.073 0.000 2.285 83 E HA 0.007 4.358 4.350 0.002 0.000 0.194 83 E C 2.136 178.779 176.600 0.071 0.000 0.997 83 E CA 0.923 57.365 56.400 0.071 0.000 0.845 83 E CB -0.222 29.507 29.700 0.048 0.000 0.782 83 E HN 0.602 nan 8.360 nan 0.000 0.491 84 A N 0.509 123.373 122.820 0.074 0.000 1.897 84 A HA -0.158 4.163 4.320 0.002 0.000 0.215 84 A C 2.083 179.716 177.584 0.081 0.000 1.181 84 A CA 0.915 52.988 52.037 0.061 0.000 0.620 84 A CB -0.697 18.333 19.000 0.050 0.000 0.821 84 A HN 0.274 nan 8.150 nan 0.000 0.443 85 Y N 0.839 121.127 120.300 -0.019 0.000 2.145 85 Y HA -0.220 4.331 4.550 0.002 0.000 0.286 85 Y C 2.317 178.198 175.900 -0.031 0.000 1.145 85 Y CA 2.320 60.401 58.100 -0.032 0.000 1.148 85 Y CB -0.179 38.274 38.460 -0.012 0.000 0.981 85 Y HN 0.247 nan 8.280 nan 0.000 0.507 86 K N -0.209 120.304 120.400 0.187 0.000 2.044 86 K HA -0.244 4.078 4.320 0.002 0.000 0.210 86 K C 2.291 178.900 176.600 0.015 0.000 1.049 86 K CA 1.422 57.767 56.287 0.097 0.000 0.927 86 K CB -0.464 32.105 32.500 0.115 0.000 0.713 86 K HN 0.420 nan 8.250 nan 0.000 0.443 87 A N 1.115 123.943 122.820 0.012 0.000 1.969 87 A HA -0.216 4.105 4.320 0.002 0.000 0.218 87 A C 2.002 179.545 177.584 -0.069 0.000 1.169 87 A CA 1.356 53.386 52.037 -0.011 0.000 0.635 87 A CB -0.347 18.652 19.000 -0.001 0.000 0.810 87 A HN 0.307 nan 8.150 nan 0.000 0.445 88 Q N -0.966 118.758 119.800 -0.127 0.000 2.123 88 Q HA -0.017 4.324 4.340 0.002 0.000 0.199 88 Q C 2.164 178.000 176.000 -0.274 0.000 0.966 88 Q CA 1.476 57.156 55.803 -0.206 0.000 0.845 88 Q CB -0.266 28.320 28.738 -0.254 0.000 0.907 88 Q HN 0.692 nan 8.270 nan 0.000 0.439 89 M N 0.442 119.847 119.600 -0.325 0.000 2.065 89 M HA -0.246 4.235 4.480 0.002 0.000 0.259 89 M C 2.284 178.526 176.300 -0.098 0.000 1.069 89 M CA 1.591 56.723 55.300 -0.280 0.000 1.110 89 M CB -0.295 32.177 32.600 -0.214 0.000 1.328 89 M HN 0.066 nan 8.290 nan 0.000 0.405 90 K N 0.570 120.956 120.400 -0.023 0.000 2.026 90 K HA -0.202 4.119 4.320 0.002 0.000 0.208 90 K C 1.687 178.278 176.600 -0.016 0.000 1.048 90 K CA 1.708 58.044 56.287 0.081 0.000 0.929 90 K CB -0.031 32.539 32.500 0.118 0.000 0.713 90 K HN 0.329 nan 8.250 nan 0.000 0.439 91 E N 0.261 120.411 120.200 -0.084 0.000 2.153 91 E HA -0.200 4.151 4.350 0.002 0.000 0.194 91 E C 2.004 178.526 176.600 -0.130 0.000 0.988 91 E CA 1.310 57.630 56.400 -0.134 0.000 0.811 91 E CB -0.025 29.607 29.700 -0.114 0.000 0.746 91 E HN 0.354 nan 8.360 nan 0.000 0.466 92 M N 0.523 120.052 119.600 -0.119 0.000 2.067 92 M HA -0.228 4.253 4.480 0.002 0.000 0.260 92 M C 1.841 178.131 176.300 -0.018 0.000 1.069 92 M CA 1.676 56.912 55.300 -0.107 0.000 1.117 92 M CB 0.052 32.543 32.600 -0.181 0.000 1.334 92 M HN 0.033 nan 8.290 nan 0.000 0.407 93 E N -0.308 119.934 120.200 0.070 0.000 2.110 93 E HA -0.222 4.129 4.350 0.002 0.000 0.193 93 E C 1.906 178.642 176.600 0.225 0.000 0.988 93 E CA 1.293 57.879 56.400 0.310 0.000 0.804 93 E CB -0.127 29.888 29.700 0.525 0.000 0.745 93 E HN 0.587 nan 8.360 nan 0.000 0.458 94 E N 0.348 120.417 120.200 -0.219 0.000 2.051 94 E HA -0.147 4.205 4.350 0.002 0.000 0.192 94 E C 2.247 178.705 176.600 -0.236 0.000 0.991 94 E CA 1.076 57.083 56.400 -0.654 0.000 0.799 94 E CB 0.041 29.223 29.700 -0.863 0.000 0.748 94 E HN 0.075 nan 8.360 nan 0.000 0.449 95 S N 0.660 116.285 115.700 -0.124 0.000 2.368 95 S HA -0.152 4.319 4.470 0.002 0.000 0.225 95 S C 1.601 176.223 174.600 0.036 0.000 1.030 95 S CA 0.808 58.976 58.200 -0.053 0.000 0.999 95 S CB -0.364 62.807 63.200 -0.048 0.000 0.844 95 S HN 0.268 nan 8.310 nan 0.000 0.459 96 F N 2.748 122.642 119.950 -0.092 0.000 2.095 96 F HA -0.084 4.444 4.527 0.001 0.000 0.298 96 F C 2.340 178.131 175.800 -0.016 0.000 1.104 96 F CA 1.323 59.261 58.000 -0.104 0.000 1.232 96 F CB -1.176 37.702 39.000 -0.204 0.000 0.987 96 F HN 0.217 nan 8.300 nan 0.000 0.475 97 G N -0.483 108.363 108.800 0.077 0.000 2.440 97 G HA2 -0.251 3.710 3.960 0.002 0.000 0.218 97 G HA3 -0.251 3.710 3.960 0.002 0.000 0.218 97 G C 1.816 176.712 174.900 -0.007 0.000 1.154 97 G CA 0.995 46.157 45.100 0.102 0.000 0.767 97 G HN 0.648 nan 8.290 nan 0.000 0.552 98 A N 0.258 123.045 122.820 -0.055 0.000 1.969 98 A HA 0.183 4.504 4.320 0.002 0.000 0.218 98 A C 2.421 179.940 177.584 -0.108 0.000 1.169 98 A CA 1.153 53.130 52.037 -0.100 0.000 0.635 98 A CB -0.279 18.662 19.000 -0.098 0.000 0.810 98 A HN 0.363 nan 8.150 nan 0.000 0.445 99 L N -0.683 120.480 121.223 -0.099 0.000 2.072 99 L HA -0.113 4.228 4.340 0.002 0.000 0.205 99 L C 2.426 179.231 176.870 -0.109 0.000 1.079 99 L CA 0.836 55.622 54.840 -0.091 0.000 0.752 99 L CB -0.555 41.467 42.059 -0.062 0.000 0.906 99 L HN 0.331 nan 8.230 nan 0.000 0.436 100 L N -0.502 120.621 121.223 -0.167 0.000 2.079 100 L HA -0.231 4.110 4.340 0.002 0.000 0.210 100 L C 2.829 179.706 176.870 0.011 0.000 1.081 100 L CA 1.254 56.036 54.840 -0.097 0.000 0.752 100 L CB -0.546 41.430 42.059 -0.137 0.000 0.896 100 L HN 0.254 nan 8.230 nan 0.000 0.433 101 R N -0.371 120.083 120.500 -0.077 0.000 2.073 101 R HA -0.125 4.216 4.340 0.002 0.000 0.229 101 R C 2.334 178.537 176.300 -0.162 0.000 1.120 101 R CA 0.861 56.794 56.100 -0.278 0.000 0.967 101 R CB -0.005 29.898 30.300 -0.662 0.000 0.862 101 R HN 0.332 nan 8.270 nan 0.000 0.436 102 Q N 0.353 120.081 119.800 -0.121 0.000 2.297 102 Q HA -0.081 4.261 4.340 0.002 0.000 0.208 102 Q C 0.458 176.435 176.000 -0.039 0.000 0.981 102 Q CA 0.945 56.703 55.803 -0.076 0.000 0.876 102 Q CB -0.023 28.675 28.738 -0.066 0.000 0.921 102 Q HN 0.327 nan 8.270 nan 0.000 0.446 103 L N 0.867 122.077 121.223 -0.021 0.000 2.375 103 L HA 0.262 4.603 4.340 0.002 0.000 0.268 103 L C -1.688 175.193 176.870 0.019 0.000 1.058 103 L CA -1.967 52.873 54.840 -0.000 0.000 0.803 103 L CB 0.382 42.443 42.059 0.004 0.000 1.212 103 L HN -0.007 nan 8.230 nan 0.000 0.451 109 V N 2.448 122.369 119.914 0.011 0.000 2.255 109 V HA -0.176 3.945 4.120 0.002 0.000 0.247 109 V C -0.725 175.369 176.094 0.000 0.000 1.051 109 V CA 2.609 64.912 62.300 0.005 0.000 1.018 109 V CB -1.624 30.197 31.823 -0.002 0.000 0.641 109 V HN 0.102 nan 8.190 nan 0.000 0.445 110 P HA -0.148 nan 4.420 nan 0.000 0.216 110 P C 1.739 179.036 177.300 -0.005 0.000 1.153 110 P CA 2.056 65.151 63.100 -0.007 0.000 0.858 110 P CB -0.383 31.313 31.700 -0.006 0.000 0.789 111 G N -0.326 108.475 108.800 0.002 0.000 2.408 111 G HA2 -0.229 3.732 3.960 0.002 0.000 0.217 111 G HA3 -0.229 3.732 3.960 0.002 0.000 0.217 111 G C 1.458 176.364 174.900 0.010 0.000 1.150 111 G CA 0.480 45.584 45.100 0.006 0.000 0.776 111 G HN 0.220 nan 8.290 nan 0.000 0.542 112 L N 0.639 121.870 121.223 0.014 0.000 2.017 112 L HA 0.096 4.437 4.340 0.002 0.000 0.208 112 L C 2.692 179.572 176.870 0.017 0.000 1.073 112 L CA 1.357 56.210 54.840 0.022 0.000 0.745 112 L CB -0.541 41.534 42.059 0.027 0.000 0.894 112 L HN 0.192 nan 8.230 nan 0.000 0.432 113 L N -0.478 120.746 121.223 0.002 0.000 2.042 113 L HA -0.248 4.093 4.340 0.002 0.000 0.210 113 L C 2.602 179.449 176.870 -0.038 0.000 1.076 113 L CA 1.881 56.709 54.840 -0.020 0.000 0.749 113 L CB -0.729 41.309 42.059 -0.034 0.000 0.893 113 L HN 0.497 nan 8.230 nan 0.000 0.432 114 E N 0.469 120.654 120.200 -0.025 0.000 2.031 114 E HA -0.260 4.091 4.350 0.002 0.000 0.193 114 E C 1.691 178.292 176.600 0.000 0.000 0.994 114 E CA 1.767 58.152 56.400 -0.024 0.000 0.800 114 E CB 0.085 29.778 29.700 -0.011 0.000 0.752 114 E HN 0.405 nan 8.360 nan 0.000 0.447 115 D N 0.622 121.035 120.400 0.020 0.000 2.104 115 D HA -0.184 4.457 4.640 0.002 0.000 0.194 115 D C 2.100 178.453 176.300 0.087 0.000 0.994 115 D CA 1.226 55.252 54.000 0.044 0.000 0.830 115 D CB -0.365 40.456 40.800 0.035 0.000 0.959 115 D HN 0.316 nan 8.370 nan 0.000 0.452 116 I N 1.057 121.686 120.570 0.099 0.000 2.163 116 I HA -0.301 3.870 4.170 0.002 0.000 0.243 116 I C 2.560 178.878 176.117 0.335 0.000 1.085 116 I CA 1.791 63.227 61.300 0.226 0.000 1.347 116 I CB -0.613 37.511 38.000 0.208 0.000 1.044 116 I HN 0.135 nan 8.210 nan 0.000 0.408 117 T N -1.235 113.330 114.554 0.018 0.000 2.777 117 T HA -0.213 4.138 4.350 0.002 0.000 0.266 117 T C 2.014 176.772 174.700 0.097 0.000 1.040 117 T CA 0.980 62.941 62.100 -0.231 0.000 1.141 117 T CB -0.450 68.140 68.868 -0.465 0.000 0.868 117 T HN 0.270 nan 8.240 nan 0.000 0.444 118 R N 0.916 121.468 120.500 0.086 0.000 2.081 118 R HA -0.093 4.248 4.340 0.002 0.000 0.235 118 R C 2.512 178.916 176.300 0.174 0.000 1.131 118 R CA 1.854 58.017 56.100 0.106 0.000 0.960 118 R CB -0.728 29.611 30.300 0.066 0.000 0.856 118 R HN 0.459 nan 8.270 nan 0.000 0.436 119 T N -0.789 113.910 114.554 0.241 0.000 2.708 119 T HA -0.099 4.253 4.350 0.002 0.000 0.266 119 T C 1.692 176.621 174.700 0.382 0.000 1.037 119 T CA 1.398 63.669 62.100 0.284 0.000 1.146 119 T CB -0.478 68.555 68.868 0.276 0.000 0.865 119 T HN 0.549 nan 8.240 nan 0.000 0.435 120 G N 1.114 110.220 108.800 0.509 0.000 2.402 120 G HA2 -0.058 3.904 3.960 0.002 0.000 0.216 120 G HA3 -0.058 3.904 3.960 0.002 0.000 0.216 120 G C 1.520 176.454 174.900 0.057 0.000 1.162 120 G CA 0.295 45.438 45.100 0.072 0.000 0.777 120 G HN 0.422 nan 8.290 nan 0.000 0.539 121 L N 0.799 122.169 121.223 0.245 0.000 2.046 121 L HA 0.018 4.359 4.340 0.002 0.000 0.208 121 L C 3.166 180.082 176.870 0.076 0.000 1.077 121 L CA 1.034 55.955 54.840 0.136 0.000 0.747 121 L CB -0.729 41.414 42.059 0.139 0.000 0.896 121 L HN 0.317 nan 8.230 nan 0.000 0.432 122 G N -1.132 107.725 108.800 0.094 0.000 2.450 122 G HA2 -0.222 3.739 3.960 0.002 0.000 0.220 122 G HA3 -0.222 3.739 3.960 0.002 0.000 0.220 122 G C 1.610 176.542 174.900 0.053 0.000 1.130 122 G CA 0.859 46.001 45.100 0.069 0.000 0.760 122 G HN 0.332 nan 8.290 nan 0.000 0.557 123 S N -0.081 115.652 115.700 0.055 0.000 2.603 123 S HA 0.321 4.792 4.470 0.002 0.000 0.220 123 S C 1.753 176.343 174.600 -0.017 0.000 0.967 123 S CA 0.793 59.007 58.200 0.024 0.000 0.920 123 S CB -0.127 63.100 63.200 0.045 0.000 0.773 123 S HN 1.187 nan 8.310 nan 0.000 0.529 124 G N 1.237 110.024 108.800 -0.022 0.000 2.147 124 G HA2 -0.225 3.736 3.960 0.002 0.000 0.244 124 G HA3 -0.225 3.736 3.960 0.002 0.000 0.244 124 G C -0.047 174.795 174.900 -0.098 0.000 1.005 124 G CA -0.039 45.038 45.100 -0.039 0.000 0.713 124 G HN 0.455 nan 8.290 nan 0.000 0.515 125 L N -0.224 120.895 121.223 -0.173 0.000 2.399 125 L HA 0.582 4.923 4.340 0.002 0.000 0.265 125 L C 0.595 177.307 176.870 -0.263 0.000 1.089 125 L CA -0.868 53.790 54.840 -0.303 0.000 0.802 125 L CB 0.954 42.661 42.059 -0.587 0.000 1.180 125 L HN 0.210 nan 8.230 nan 0.000 0.454 126 E N 1.132 121.171 120.200 -0.268 0.000 2.175 126 E HA 0.365 4.716 4.350 0.002 0.000 0.278 126 E C -1.223 175.195 176.600 -0.303 0.000 0.969 126 E CA -0.500 55.793 56.400 -0.178 0.000 0.796 126 E CB 1.338 30.979 29.700 -0.099 0.000 1.104 126 E HN 0.195 nan 8.360 nan 0.000 0.395 127 F N 1.638 121.510 119.950 -0.130 0.000 2.406 127 F HA 0.125 4.653 4.527 0.001 0.000 0.327 127 F C 1.545 177.300 175.800 -0.075 0.000 1.153 127 F CA 0.362 58.292 58.000 -0.117 0.000 1.218 127 F CB 0.875 39.819 39.000 -0.092 0.000 1.215 127 F HN 0.560 nan 8.300 nan 0.000 0.570 128 E N 0.338 120.621 120.200 0.138 0.000 2.941 128 E HA 0.114 4.465 4.350 0.002 0.000 0.180 128 E C -0.630 176.027 176.600 0.095 0.000 1.130 128 E CA -0.178 56.268 56.400 0.077 0.000 1.243 128 E CB 0.407 30.121 29.700 0.024 0.000 1.582 128 E HN 0.648 nan 8.360 nan 0.000 0.499 129 E N 1.133 121.393 120.200 0.101 0.000 2.336 129 E HA 0.616 4.967 4.350 0.002 0.000 0.267 129 E C -0.874 175.798 176.600 0.120 0.000 0.906 129 E CA -0.601 55.853 56.400 0.090 0.000 0.781 129 E CB 2.320 32.053 29.700 0.054 0.000 1.261 129 E HN 0.028 nan 8.360 nan 0.000 0.436 130 I N 1.774 122.390 120.570 0.077 0.000 2.420 130 I HA 0.265 4.436 4.170 0.002 0.000 0.282 130 I C -0.612 175.529 176.117 0.040 0.000 1.019 130 I CA -0.742 60.600 61.300 0.071 0.000 1.130 130 I CB 1.346 39.364 38.000 0.029 0.000 1.262 130 I HN 0.278 nan 8.210 nan 0.000 0.454 131 K N 6.771 127.198 120.400 0.045 0.000 2.240 131 K HA 0.516 4.837 4.320 0.002 0.000 0.271 131 K C -1.039 175.573 176.600 0.019 0.000 1.018 131 K CA -0.865 55.438 56.287 0.027 0.000 0.874 131 K CB 1.938 34.455 32.500 0.028 0.000 1.098 131 K HN 0.355 nan 8.250 nan 0.000 0.458 132 L N 4.907 126.135 121.223 0.007 0.000 2.283 132 L HA 0.271 4.612 4.340 0.002 0.000 0.287 132 L C -0.072 176.794 176.870 -0.007 0.000 1.073 132 L CA 0.001 54.839 54.840 -0.002 0.000 0.822 132 L CB 0.119 42.173 42.059 -0.008 0.000 1.186 132 L HN 0.372 nan 8.230 nan 0.000 0.436 133 L N 4.547 125.763 121.223 -0.012 0.000 2.439 133 L HA 0.483 4.824 4.340 0.002 0.000 0.259 133 L C -1.853 175.004 176.870 -0.021 0.000 1.129 133 L CA -2.017 52.814 54.840 -0.015 0.000 0.803 133 L CB 0.302 42.352 42.059 -0.016 0.000 1.161 133 L HN 0.368 nan 8.230 nan 0.000 0.462 134 P HA 0.027 nan 4.420 nan 0.000 0.264 134 P C -0.754 176.529 177.300 -0.028 0.000 1.193 134 P CA -0.060 63.027 63.100 -0.022 0.000 0.763 134 P CB 0.293 31.982 31.700 -0.019 0.000 0.810 135 E N 0.821 121.003 120.200 -0.030 0.000 2.467 135 E HA 0.081 4.432 4.350 0.002 0.000 0.264 135 E C -0.468 176.116 176.600 -0.026 0.000 1.020 135 E CA 0.205 56.586 56.400 -0.032 0.000 0.945 135 E CB 0.372 30.053 29.700 -0.032 0.000 0.942 135 E HN 0.149 nan 8.360 nan 0.000 0.449 136 V N 2.347 122.249 119.914 -0.019 0.000 2.409 136 V HA 0.350 4.471 4.120 0.002 0.000 0.290 136 V C -0.099 175.989 176.094 -0.010 0.000 1.017 136 V CA -0.726 61.566 62.300 -0.013 0.000 0.841 136 V CB 1.406 33.227 31.823 -0.003 0.000 1.003 136 V HN 0.755 nan 8.190 nan 0.000 0.426 137 A N 5.381 128.176 122.820 -0.042 0.000 2.363 137 A HA 0.715 5.036 4.320 0.002 0.000 0.270 137 A C 0.022 177.520 177.584 -0.143 0.000 1.121 137 A CA -0.312 51.676 52.037 -0.082 0.000 0.800 137 A CB 0.517 19.467 19.000 -0.084 0.000 1.052 137 A HN 0.723 nan 8.150 nan 0.000 0.493 138 Q N 0.459 120.087 119.800 -0.285 0.000 2.385 138 Q HA 0.241 4.582 4.340 0.002 0.000 0.262 138 Q C 0.861 176.646 176.000 -0.358 0.000 1.050 138 Q CA -0.764 54.811 55.803 -0.381 0.000 0.903 138 Q CB 0.832 29.130 28.738 -0.734 0.000 1.325 138 Q HN 0.927 nan 8.270 nan 0.000 0.485 139 Q N -0.117 119.463 119.800 -0.367 0.000 2.061 139 Q HA -0.133 4.208 4.340 0.002 0.000 0.204 139 Q C 0.806 176.471 176.000 -0.558 0.000 0.984 139 Q CA 1.896 57.388 55.803 -0.518 0.000 0.846 139 Q CB 0.130 28.418 28.738 -0.751 0.000 0.902 139 Q HN 0.491 nan 8.270 nan 0.000 0.421 140 F N -1.544 118.382 119.950 -0.041 0.000 2.720 140 F HA 0.189 4.717 4.527 0.002 0.000 0.301 140 F C -0.187 175.745 175.800 0.220 0.000 1.103 140 F CA -0.428 57.642 58.000 0.117 0.000 1.291 140 F CB 0.507 39.627 39.000 0.200 0.000 1.086 140 F HN 0.059 nan 8.300 nan 0.000 0.592 141 Y N -2.122 118.330 120.300 0.253 0.000 2.597 141 Y HA 0.735 5.287 4.550 0.002 0.000 0.340 141 Y C -1.369 174.634 175.900 0.171 0.000 1.097 141 Y CA -2.591 55.632 58.100 0.206 0.000 1.037 141 Y CB 0.973 39.582 38.460 0.249 0.000 1.305 141 Y HN -0.185 nan 8.280 nan 0.000 0.463 142 I N 2.379 123.127 120.570 0.297 0.000 2.436 142 I HA 0.317 4.488 4.170 0.002 0.000 0.289 142 I C -0.900 175.379 176.117 0.270 0.000 1.010 142 I CA -0.857 60.544 61.300 0.170 0.000 1.098 142 I CB 2.030 40.049 38.000 0.032 0.000 1.266 142 I HN 0.663 nan 8.210 nan 0.000 0.434 143 E N 6.881 127.209 120.200 0.213 0.000 2.331 143 E HA 0.426 4.777 4.350 0.002 0.000 0.272 143 E C -1.138 175.400 176.600 -0.103 0.000 1.036 143 E CA -0.468 55.920 56.400 -0.020 0.000 0.864 143 E CB 1.035 30.729 29.700 -0.010 0.000 1.035 143 E HN 0.417 nan 8.360 nan 0.000 0.408 144 L N 3.340 124.441 121.223 -0.204 0.000 2.337 144 L HA 0.425 4.766 4.340 0.002 0.000 0.269 144 L C -2.503 174.281 176.870 -0.144 0.000 1.018 144 L CA -2.504 52.260 54.840 -0.128 0.000 0.876 144 L CB 0.679 42.686 42.059 -0.087 0.000 1.236 144 L HN 0.229 nan 8.230 nan 0.000 0.436 145 P HA 0.392 nan 4.420 nan 0.000 0.279 145 P C -0.633 176.641 177.300 -0.042 0.000 1.239 145 P CA -0.021 63.023 63.100 -0.093 0.000 0.789 145 P CB 1.150 32.800 31.700 -0.083 0.000 0.933 146 I N 1.757 122.320 120.570 -0.012 0.000 2.468 146 I HA 0.274 4.445 4.170 0.002 0.000 0.285 146 I C 0.097 176.249 176.117 0.058 0.000 1.039 146 I CA -0.652 60.662 61.300 0.024 0.000 1.074 146 I CB 1.885 39.905 38.000 0.034 0.000 1.228 146 I HN 0.226 nan 8.210 nan 0.000 0.436 147 Q N 7.053 126.888 119.800 0.059 0.000 2.322 147 Q HA 0.539 4.880 4.340 0.002 0.000 0.256 147 Q C -1.210 174.857 176.000 0.112 0.000 0.960 147 Q CA -0.451 55.400 55.803 0.081 0.000 0.934 147 Q CB 1.097 29.871 28.738 0.060 0.000 1.200 147 Q HN 0.615 nan 8.270 nan 0.000 0.435 148 I N 2.833 123.496 120.570 0.155 0.000 2.362 148 I HA 0.266 4.438 4.170 0.002 0.000 0.289 148 I C -0.502 175.713 176.117 0.165 0.000 0.994 148 I CA -0.467 60.961 61.300 0.212 0.000 1.158 148 I CB 1.970 40.165 38.000 0.325 0.000 1.315 148 I HN 0.455 nan 8.210 nan 0.000 0.451 149 S N 6.010 121.785 115.700 0.126 0.000 2.456 149 S HA 0.730 5.201 4.470 0.002 0.000 0.316 149 S C -0.214 174.351 174.600 -0.059 0.000 1.089 149 S CA -0.710 57.515 58.200 0.041 0.000 1.101 149 S CB 1.718 64.942 63.200 0.040 0.000 0.995 149 S HN 0.471 nan 8.310 nan 0.000 0.468 150 V N 0.590 120.390 119.914 -0.190 0.000 3.160 150 V HA 0.982 5.103 4.120 0.002 0.000 0.310 150 V C -0.683 175.238 176.094 -0.289 0.000 1.181 150 V CA -0.882 61.168 62.300 -0.418 0.000 1.047 150 V CB 1.742 33.074 31.823 -0.818 0.000 1.068 150 V HN 0.632 nan 8.190 nan 0.000 0.441 151 V N 0.333 120.057 119.914 -0.316 0.000 2.932 151 V HA 1.041 5.162 4.120 0.002 0.000 0.307 151 V C -0.045 175.905 176.094 -0.239 0.000 1.147 151 V CA 0.831 62.993 62.300 -0.229 0.000 0.951 151 V CB 1.517 33.250 31.823 -0.150 0.000 1.031 151 V HN 2.189 nan 8.190 nan 0.000 0.426 152 G N 3.124 111.794 108.800 -0.216 0.000 2.321 152 G HA2 0.564 4.525 3.960 0.002 0.000 0.296 152 G HA3 0.564 4.525 3.960 0.002 0.000 0.296 152 G C -0.143 174.639 174.900 -0.197 0.000 1.287 152 G CA -0.078 44.910 45.100 -0.186 0.000 0.846 152 G HN 1.459 nan 8.290 nan 0.000 0.508 153 G N -1.626 107.096 108.800 -0.131 0.000 2.599 153 G HA2 0.439 4.400 3.960 0.002 0.000 0.264 153 G HA3 0.439 4.400 3.960 0.002 0.000 0.264 153 G C 0.585 175.424 174.900 -0.102 0.000 1.200 153 G CA -0.036 45.005 45.100 -0.099 0.000 0.896 153 G HN 0.485 nan 8.290 nan 0.000 0.536 154 Y N -0.972 119.338 120.300 0.017 0.000 2.145 154 Y HA -0.163 4.387 4.550 0.001 0.000 0.286 154 Y C 2.737 178.664 175.900 0.044 0.000 1.145 154 Y CA 2.309 60.421 58.100 0.020 0.000 1.148 154 Y CB -0.430 38.047 38.460 0.029 0.000 0.981 154 Y HN 0.742 nan 8.280 nan 0.000 0.507 155 H N -0.074 119.077 119.070 0.135 0.000 2.357 155 H HA -0.114 4.443 4.556 0.002 0.000 0.301 155 H C 1.661 177.012 175.328 0.039 0.000 1.082 155 H CA 1.911 58.002 56.048 0.071 0.000 1.342 155 H CB -0.248 29.548 29.762 0.056 0.000 1.389 155 H HN 0.166 nan 8.280 nan 0.000 0.511 156 D N 0.255 120.659 120.400 0.007 0.000 2.123 156 D HA -0.153 4.488 4.640 0.002 0.000 0.196 156 D C 2.421 178.679 176.300 -0.070 0.000 0.992 156 D CA 1.002 54.965 54.000 -0.062 0.000 0.833 156 D CB -0.327 40.453 40.800 -0.035 0.000 0.954 156 D HN 0.395 nan 8.370 nan 0.000 0.455 157 L N 0.606 121.787 121.223 -0.070 0.000 2.042 157 L HA -0.190 4.151 4.340 0.002 0.000 0.210 157 L C 2.518 179.383 176.870 -0.008 0.000 1.076 157 L CA 1.201 56.017 54.840 -0.041 0.000 0.749 157 L CB -0.385 41.615 42.059 -0.098 0.000 0.893 157 L HN -0.004 nan 8.230 nan 0.000 0.432 158 A N 0.110 122.885 122.820 -0.075 0.000 1.873 158 A HA -0.213 4.108 4.320 0.002 0.000 0.215 158 A C 2.435 179.940 177.584 -0.132 0.000 1.186 158 A CA 2.200 54.173 52.037 -0.107 0.000 0.616 158 A CB -0.997 17.940 19.000 -0.105 0.000 0.823 158 A HN 0.520 nan 8.150 nan 0.000 0.442 159 T N -3.161 111.273 114.554 -0.201 0.000 2.915 159 T HA -0.145 4.206 4.350 0.002 0.000 0.269 159 T C 1.668 176.360 174.700 -0.014 0.000 1.071 159 T CA 1.426 63.442 62.100 -0.139 0.000 1.132 159 T CB -0.485 68.281 68.868 -0.171 0.000 0.878 159 T HN 0.336 nan 8.240 nan 0.000 0.479 160 F N 2.381 122.258 119.950 -0.122 0.000 2.075 160 F HA 0.022 4.550 4.527 0.001 0.000 0.297 160 F C 2.267 178.029 175.800 -0.064 0.000 1.113 160 F CA 0.673 58.623 58.000 -0.082 0.000 1.218 160 F CB -0.813 38.120 39.000 -0.112 0.000 0.984 160 F HN 0.003 nan 8.300 nan 0.000 0.472 161 V N 0.686 120.474 119.914 -0.210 0.000 2.282 161 V HA -0.361 3.760 4.120 0.002 0.000 0.249 161 V C 2.691 178.643 176.094 -0.237 0.000 1.057 161 V CA 2.458 64.582 62.300 -0.293 0.000 1.032 161 V CB -1.255 30.470 31.823 -0.164 0.000 0.645 161 V HN 0.607 nan 8.190 nan 0.000 0.447 162 S N 0.337 115.946 115.700 -0.151 0.000 2.387 162 S HA -0.054 4.417 4.470 0.002 0.000 0.226 162 S C 2.116 176.652 174.600 -0.106 0.000 1.026 162 S CA 1.127 59.261 58.200 -0.109 0.000 0.972 162 S CB -0.863 62.293 63.200 -0.072 0.000 0.814 162 S HN 0.555 nan 8.310 nan 0.000 0.477 163 G N 1.698 110.434 108.800 -0.108 0.000 2.440 163 G HA2 -0.143 3.819 3.960 0.002 0.000 0.218 163 G HA3 -0.143 3.819 3.960 0.002 0.000 0.218 163 G C 1.422 176.255 174.900 -0.112 0.000 1.154 163 G CA 1.141 46.196 45.100 -0.075 0.000 0.767 163 G HN 0.477 nan 8.290 nan 0.000 0.552 164 V N 1.758 121.531 119.914 -0.235 0.000 2.453 164 V HA -0.149 3.972 4.120 0.002 0.000 0.247 164 V C 3.174 179.185 176.094 -0.138 0.000 1.048 164 V CA 2.182 64.342 62.300 -0.234 0.000 1.049 164 V CB -0.284 31.266 31.823 -0.455 0.000 0.672 164 V HN 0.598 nan 8.190 nan 0.000 0.457 165 S N 0.796 116.413 115.700 -0.138 0.000 2.481 165 S HA -0.098 4.373 4.470 0.002 0.000 0.231 165 S C 1.691 176.262 174.600 -0.047 0.000 0.996 165 S CA 1.075 59.226 58.200 -0.081 0.000 0.942 165 S CB -0.350 62.801 63.200 -0.082 0.000 0.768 165 S HN 0.696 nan 8.310 nan 0.000 0.520 166 S N 0.529 116.201 115.700 -0.048 0.000 2.575 166 S HA 0.428 4.899 4.470 0.002 0.000 0.237 166 S C 0.305 174.896 174.600 -0.014 0.000 0.975 166 S CA -0.780 57.404 58.200 -0.026 0.000 0.960 166 S CB -0.580 62.605 63.200 -0.025 0.000 0.822 166 S HN 0.430 nan 8.310 nan 0.000 0.472 167 L N 2.619 123.834 121.223 -0.014 0.000 2.483 167 L HA 0.244 4.585 4.340 0.002 0.000 0.275 167 L C -1.674 175.203 176.870 0.012 0.000 1.220 167 L CA -1.450 53.390 54.840 0.001 0.000 0.833 167 L CB -0.005 42.057 42.059 0.004 0.000 1.102 167 L HN 0.116 nan 8.230 nan 0.000 0.490 168 P HA 0.155 nan 4.420 nan 0.000 0.226 168 P C -0.769 176.547 177.300 0.026 0.000 1.783 168 P CA 0.101 63.212 63.100 0.018 0.000 0.980 168 P CB 0.104 31.813 31.700 0.015 0.000 1.967 169 R N 0.929 121.450 120.500 0.035 0.000 2.799 169 R HA 0.487 4.828 4.340 0.002 0.000 0.270 169 R C -0.207 176.137 176.300 0.073 0.000 1.010 169 R CA -1.146 54.984 56.100 0.050 0.000 0.916 169 R CB 1.333 31.663 30.300 0.050 0.000 1.228 169 R HN 0.050 nan 8.270 nan 0.000 0.469 170 I N 2.191 122.824 120.570 0.104 0.000 2.256 170 I HA 0.226 4.397 4.170 0.002 0.000 0.294 170 I C 0.083 176.341 176.117 0.235 0.000 1.127 170 I CA -0.271 61.128 61.300 0.165 0.000 1.247 170 I CB 0.198 38.306 38.000 0.180 0.000 1.460 170 I HN 0.121 nan 8.210 nan 0.000 0.511 171 V N 6.707 126.737 119.914 0.194 0.000 2.686 171 V HA 0.693 4.814 4.120 0.002 0.000 0.306 171 V C -0.152 176.057 176.094 0.192 0.000 1.065 171 V CA -0.165 62.252 62.300 0.195 0.000 0.894 171 V CB 2.521 34.403 31.823 0.098 0.000 1.004 171 V HN 0.834 nan 8.190 nan 0.000 0.424 172 T N 5.013 119.729 114.554 0.270 0.000 2.912 172 T HA 0.782 5.133 4.350 0.002 0.000 0.288 172 T C -0.673 174.089 174.700 0.103 0.000 1.030 172 T CA -0.768 61.431 62.100 0.165 0.000 1.020 172 T CB 1.756 70.773 68.868 0.250 0.000 1.056 172 T HN 0.583 nan 8.240 nan 0.000 0.480 173 L N 1.820 122.975 121.223 -0.112 0.000 2.330 173 L HA 0.622 4.963 4.340 0.002 0.000 0.271 173 L C 0.424 177.082 176.870 -0.353 0.000 1.013 173 L CA -1.093 53.709 54.840 -0.063 0.000 0.816 173 L CB 1.676 43.711 42.059 -0.040 0.000 1.287 173 L HN 0.764 nan 8.230 nan 0.000 0.435 174 H N -0.801 118.325 119.070 0.094 0.000 4.156 174 H HA 0.293 4.850 4.556 0.002 0.000 0.407 174 H C -1.097 174.303 175.328 0.121 0.000 1.457 174 H CA -0.823 55.280 56.048 0.092 0.000 1.102 174 H CB 0.495 30.302 29.762 0.075 0.000 0.981 174 H HN 0.449 nan 8.280 nan 0.000 0.776 175 D N 1.048 121.577 120.400 0.214 0.000 2.378 175 D HA 0.164 4.805 4.640 0.002 0.000 0.238 175 D C -0.063 176.342 176.300 0.175 0.000 1.180 175 D CA 0.658 54.712 54.000 0.090 0.000 0.895 175 D CB 0.266 41.073 40.800 0.011 0.000 1.192 175 D HN 0.214 nan 8.370 nan 0.000 0.438 176 F N -1.931 118.054 119.950 0.058 0.000 2.629 176 F HA 0.693 5.221 4.527 0.003 0.000 0.316 176 F C -0.620 175.205 175.800 0.041 0.000 1.081 176 F CA -1.096 56.936 58.000 0.053 0.000 0.954 176 F CB 1.407 40.438 39.000 0.051 0.000 1.337 176 F HN 0.094 nan 8.300 nan 0.000 0.474 177 E N 1.724 122.075 120.200 0.250 0.000 2.293 177 E HA 0.686 5.037 4.350 0.002 0.000 0.270 177 E C -1.272 175.491 176.600 0.272 0.000 0.879 177 E CA -0.961 55.532 56.400 0.154 0.000 0.756 177 E CB 3.282 33.020 29.700 0.063 0.000 1.208 177 E HN 0.725 nan 8.360 nan 0.000 0.428 178 I N -1.377 119.333 120.570 0.234 0.000 2.934 178 I HA 0.695 4.866 4.170 0.002 0.000 0.306 178 I C -1.002 175.171 176.117 0.093 0.000 1.110 178 I CA -0.894 60.504 61.300 0.165 0.000 1.019 178 I CB 2.210 40.329 38.000 0.198 0.000 1.227 178 I HN 0.256 nan 8.210 nan 0.000 0.434 179 K N 3.766 124.195 120.400 0.048 0.000 2.557 179 K HA 0.512 4.833 4.320 0.002 0.000 0.257 179 K C -2.989 173.614 176.600 0.006 0.000 0.933 179 K CA -1.484 54.824 56.287 0.034 0.000 0.820 179 K CB 2.796 35.312 32.500 0.026 0.000 1.330 179 K HN 0.341 nan 8.250 nan 0.000 0.432 180 P HA -0.033 nan 4.420 nan 0.000 0.267 180 P C 0.636 177.929 177.300 -0.011 0.000 1.200 180 P CA -0.374 62.729 63.100 0.005 0.000 0.772 180 P CB 0.747 32.471 31.700 0.040 0.000 0.855 181 V N 1.548 121.445 119.914 -0.029 0.000 2.358 181 V HA -0.101 4.021 4.120 0.002 0.000 0.246 181 V C 0.994 177.084 176.094 -0.007 0.000 1.047 181 V CA 2.399 64.684 62.300 -0.025 0.000 1.035 181 V CB -0.768 31.032 31.823 -0.038 0.000 0.658 181 V HN 0.697 nan 8.190 nan 0.000 0.452 182 A N -0.409 122.414 122.820 0.004 0.000 2.359 182 A HA 0.732 5.053 4.320 0.002 0.000 0.303 182 A C -2.256 175.342 177.584 0.023 0.000 1.066 182 A CA -1.196 50.849 52.037 0.012 0.000 0.730 182 A CB 0.682 19.689 19.000 0.012 0.000 1.211 182 A HN 0.277 nan 8.150 nan 0.000 0.439 187 S N 0.298 116.152 115.700 0.257 0.000 4.151 187 S HA -0.170 4.301 4.470 0.002 0.000 0.603 187 S C -0.106 174.488 174.600 -0.010 0.000 1.878 187 S CA 1.036 59.309 58.200 0.121 0.000 4.246 187 S CB -1.340 61.893 63.200 0.055 0.000 0.211 187 S HN 0.872 nan 8.310 nan 0.000 0.469 188 K N 2.199 122.561 120.400 -0.063 0.000 2.270 188 K HA 0.678 4.999 4.320 0.002 0.000 0.276 188 K C -0.472 175.971 176.600 -0.261 0.000 1.023 188 K CA -0.247 55.941 56.287 -0.165 0.000 0.955 188 K CB 0.825 33.265 32.500 -0.100 0.000 0.975 188 K HN 0.471 nan 8.250 nan 0.000 0.471 189 L N 2.001 123.012 121.223 -0.354 0.000 2.401 189 L HA 0.386 4.727 4.340 0.002 0.000 0.266 189 L C -0.837 175.914 176.870 -0.199 0.000 0.991 189 L CA -0.461 54.192 54.840 -0.311 0.000 0.818 189 L CB 1.758 43.496 42.059 -0.536 0.000 1.321 189 L HN 0.508 nan 8.230 nan 0.000 0.413 190 R N 4.616 125.046 120.500 -0.117 0.000 2.312 190 R HA 0.646 4.987 4.340 0.002 0.000 0.311 190 R C -0.764 175.504 176.300 -0.053 0.000 1.004 190 R CA -0.431 55.617 56.100 -0.088 0.000 0.902 190 R CB 1.430 31.700 30.300 -0.051 0.000 1.073 190 R HN 0.644 nan 8.270 nan 0.000 0.457 191 M N 1.854 121.419 119.600 -0.058 0.000 2.253 191 M HA 0.269 4.750 4.480 0.002 0.000 0.314 191 M C -1.086 175.236 176.300 0.036 0.000 1.019 191 M CA -0.364 54.938 55.300 0.003 0.000 0.932 191 M CB 2.146 34.722 32.600 -0.039 0.000 1.606 191 M HN 0.577 nan 8.290 nan 0.000 0.430 192 S N 5.748 121.508 115.700 0.101 0.000 2.449 192 S HA 0.702 5.173 4.470 0.002 0.000 0.310 192 S C -1.151 173.558 174.600 0.182 0.000 1.096 192 S CA -0.721 57.548 58.200 0.115 0.000 1.095 192 S CB 0.868 64.122 63.200 0.090 0.000 1.007 192 S HN 0.785 nan 8.310 nan 0.000 0.474 193 I N 4.727 125.408 120.570 0.186 0.000 2.545 193 I HA 0.535 4.706 4.170 0.002 0.000 0.292 193 I C -1.410 174.816 176.117 0.181 0.000 1.040 193 I CA -1.251 60.180 61.300 0.219 0.000 1.068 193 I CB 1.693 39.821 38.000 0.214 0.000 1.251 193 I HN 0.659 nan 8.210 nan 0.000 0.424 194 L N 7.814 129.145 121.223 0.180 0.000 2.281 194 L HA 0.697 5.038 4.340 0.002 0.000 0.285 194 L C -0.208 176.784 176.870 0.203 0.000 1.074 194 L CA 0.292 55.224 54.840 0.152 0.000 0.817 194 L CB 0.857 42.986 42.059 0.116 0.000 1.168 194 L HN 0.663 nan 8.230 nan 0.000 0.434 195 A N 5.652 128.565 122.820 0.155 0.000 2.311 195 A HA 0.831 5.152 4.320 0.002 0.000 0.334 195 A C -0.742 176.902 177.584 0.100 0.000 1.139 195 A CA -0.714 51.428 52.037 0.175 0.000 0.830 195 A CB 0.930 19.997 19.000 0.112 0.000 1.234 195 A HN 0.698 nan 8.150 nan 0.000 0.483 196 K N 0.318 120.789 120.400 0.119 0.000 2.422 196 K HA 0.617 4.938 4.320 0.002 0.000 0.251 196 K C -0.841 175.656 176.600 -0.172 0.000 0.933 196 K CA -0.512 55.702 56.287 -0.122 0.000 0.798 196 K CB 2.343 34.677 32.500 -0.276 0.000 1.238 196 K HN 0.688 nan 8.250 nan 0.000 0.428 197 T N 0.703 115.068 114.554 -0.314 0.000 2.883 197 T HA 0.686 5.037 4.350 0.002 0.000 0.284 197 T C -1.635 172.774 174.700 -0.484 0.000 1.041 197 T CA -0.489 61.496 62.100 -0.192 0.000 1.007 197 T CB 0.618 69.487 68.868 0.002 0.000 1.220 197 T HN 0.416 nan 8.240 nan 0.000 0.552 198 Y N 0.092 120.448 120.300 0.093 0.000 2.571 198 Y HA 0.643 5.194 4.550 0.002 0.000 0.341 198 Y C 0.075 175.992 175.900 0.028 0.000 1.076 198 Y CA -1.284 56.876 58.100 0.099 0.000 1.029 198 Y CB 1.779 40.310 38.460 0.120 0.000 1.308 198 Y HN 0.703 nan 8.280 nan 0.000 0.461 199 R N 0.336 120.954 120.500 0.196 0.000 2.774 199 R HA 0.540 4.881 4.340 0.002 0.000 0.272 199 R C -1.625 174.749 176.300 0.123 0.000 1.000 199 R CA -1.198 54.960 56.100 0.097 0.000 0.906 199 R CB 1.472 31.771 30.300 -0.001 0.000 1.227 199 R HN 0.693 nan 8.270 nan 0.000 0.468 200 Y N 0.704 121.032 120.300 0.046 0.000 2.597 200 Y HA 0.166 4.717 4.550 0.002 0.000 0.336 200 Y C 0.121 176.073 175.900 0.086 0.000 1.216 200 Y CA -0.601 57.545 58.100 0.077 0.000 1.463 200 Y CB 0.289 38.774 38.460 0.042 0.000 1.303 200 Y HN 0.652 nan 8.280 nan 0.000 0.576 201 N N 0.000 118.774 118.700 0.123 0.000 1.763 201 N HA 0.000 4.741 4.740 0.002 0.000 0.220 201 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 201 N CB 0.000 38.494 38.487 0.012 0.000 1.341 201 N HN 0.000 nan 8.380 nan 0.000 0.667