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 1lgb_1_C DATA FIRST_RESID 91 DATA SEQUENCE HYYAVAVVKK GGSFQLNELQ GLKScHTGLR RTAGWNVPIG TLRPFLNWTG DATA SEQUENCE PPEPIEAAVA RFFSAScVPG ADKGQFPNLc RLcAGTGENK cAFSSQEPYF DATA SEQUENCE SYSGAFKcLK DGAGDVAFIR ESTVFEDLSD EAERDEYELL cPDNTRKPVD DATA SEQUENCE KFKDcHLAR 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 91 H HA 0.000 nan 4.556 nan 0.000 0.296 91 H C 0.000 175.318 175.328 -0.016 0.000 0.993 91 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 91 H CB 0.000 29.704 29.762 -0.096 0.000 1.292 92 Y N 0.965 121.015 120.300 -0.417 0.000 2.521 92 Y HA 0.609 5.158 4.550 -0.000 0.000 0.332 92 Y C -2.121 173.616 175.900 -0.271 0.000 1.121 92 Y CA -1.493 56.306 58.100 -0.501 0.000 1.037 92 Y CB 0.192 38.467 38.460 -0.308 0.000 1.330 92 Y HN 0.700 nan 8.280 nan 0.000 0.452 93 Y N 2.159 122.305 120.300 -0.256 0.000 2.453 93 Y HA 0.836 5.386 4.550 -0.000 0.000 0.344 93 Y C 0.378 176.106 175.900 -0.287 0.000 1.323 93 Y CA -1.138 56.776 58.100 -0.311 0.000 1.526 93 Y CB 0.615 38.891 38.460 -0.307 0.000 1.603 93 Y HN 0.914 nan 8.280 nan 0.000 0.563 94 A N 0.529 123.403 122.820 0.090 0.000 2.317 94 A HA 0.754 5.074 4.320 -0.000 0.000 0.327 94 A C -1.020 176.674 177.584 0.182 0.000 1.178 94 A CA -0.485 51.603 52.037 0.086 0.000 0.817 94 A CB 0.456 19.491 19.000 0.057 0.000 1.189 94 A HN 0.810 nan 8.150 nan 0.000 0.489 95 V N -1.102 118.909 119.914 0.162 0.000 3.049 95 V HA 0.906 5.025 4.120 -0.000 0.000 0.309 95 V C -0.171 175.978 176.094 0.092 0.000 1.148 95 V CA -0.445 61.940 62.300 0.142 0.000 0.990 95 V CB 1.531 33.437 31.823 0.140 0.000 1.039 95 V HN 1.755 nan 8.190 nan 0.000 0.430 96 A N 3.323 126.166 122.820 0.038 0.000 2.366 96 A HA 0.742 5.062 4.320 -0.000 0.000 0.322 96 A C -0.248 177.247 177.584 -0.148 0.000 1.397 96 A CA -0.495 51.484 52.037 -0.098 0.000 0.984 96 A CB 0.206 19.177 19.000 -0.048 0.000 1.149 96 A HN 1.334 nan 8.150 nan 0.000 0.540 97 V N 4.206 124.006 119.914 -0.191 0.000 2.461 97 V HA 0.435 4.554 4.120 -0.000 0.000 0.275 97 V C 0.451 176.399 176.094 -0.243 0.000 1.047 97 V CA -0.201 62.007 62.300 -0.154 0.000 0.955 97 V CB 0.730 32.530 31.823 -0.039 0.000 0.988 97 V HN 0.779 nan 8.190 nan 0.000 0.471 98 V N 2.179 121.967 119.914 -0.210 0.000 3.046 98 V HA 0.653 4.773 4.120 -0.000 0.000 0.316 98 V C 0.201 176.183 176.094 -0.186 0.000 1.104 98 V CA -1.013 61.163 62.300 -0.206 0.000 1.006 98 V CB 1.765 33.469 31.823 -0.197 0.000 1.058 98 V HN 0.724 nan 8.190 nan 0.000 0.440 99 K N 0.666 121.009 120.400 -0.096 0.000 3.044 99 K HA 0.446 4.766 4.320 -0.000 0.000 0.336 99 K C -0.344 176.390 176.600 0.223 0.000 1.014 99 K CA -0.431 55.958 56.287 0.169 0.000 1.380 99 K CB 0.296 32.883 32.500 0.144 0.000 1.480 99 K HN 0.780 nan 8.250 nan 0.000 0.595 100 K N -1.568 118.934 120.400 0.170 0.000 2.569 100 K HA 0.315 4.635 4.320 -0.000 0.000 0.259 100 K C -1.795 174.842 176.600 0.061 0.000 0.932 100 K CA -0.170 56.166 56.287 0.081 0.000 0.833 100 K CB 2.071 34.605 32.500 0.056 0.000 1.340 100 K HN 0.820 nan 8.250 nan 0.000 0.429 101 G N 1.866 110.694 108.800 0.047 0.000 2.244 101 G HA2 0.376 4.336 3.960 -0.000 0.000 0.236 101 G HA3 0.376 4.336 3.960 -0.000 0.000 0.236 101 G C -0.067 174.871 174.900 0.063 0.000 1.632 101 G CA -0.076 45.052 45.100 0.047 0.000 1.231 101 G HN 1.070 nan 8.290 nan 0.000 0.635 102 G N -0.299 108.533 108.800 0.054 0.000 2.710 102 G HA2 0.508 4.468 3.960 -0.000 0.000 0.668 102 G HA3 0.508 4.468 3.960 -0.000 0.000 0.668 102 G C -0.116 174.826 174.900 0.071 0.000 1.320 102 G CA 0.213 45.357 45.100 0.073 0.000 0.860 102 G HN 1.961 nan 8.290 nan 0.000 0.538 103 S N -1.207 114.556 115.700 0.106 0.000 2.643 103 S HA 0.974 5.444 4.470 -0.000 0.000 0.270 103 S C -0.680 174.041 174.600 0.203 0.000 1.166 103 S CA 0.122 58.344 58.200 0.036 0.000 0.815 103 S CB 2.167 65.353 63.200 -0.024 0.000 1.139 103 S HN 2.174 nan 8.310 nan 0.000 0.472 104 F N -1.388 118.578 119.950 0.027 0.000 3.410 104 F HA 0.708 5.234 4.527 -0.000 0.000 0.328 104 F C -1.966 173.857 175.800 0.038 0.000 1.099 104 F CA -1.015 57.005 58.000 0.034 0.000 0.841 104 F CB 0.487 39.510 39.000 0.039 0.000 1.527 104 F HN 0.435 nan 8.300 nan 0.000 0.478 105 Q N 0.607 120.607 119.800 0.333 0.000 2.544 105 Q HA 0.398 4.738 4.340 -0.000 0.000 0.291 105 Q C 0.392 176.597 176.000 0.342 0.000 1.068 105 Q CA -0.733 55.167 55.803 0.162 0.000 0.785 105 Q CB 2.652 31.458 28.738 0.113 0.000 1.481 105 Q HN 0.937 nan 8.270 nan 0.000 0.430 106 L N 2.398 123.742 121.223 0.202 0.000 2.089 106 L HA -0.295 4.044 4.340 -0.000 0.000 0.213 106 L C 1.824 178.829 176.870 0.225 0.000 1.079 106 L CA 2.599 57.560 54.840 0.203 0.000 0.758 106 L CB -0.374 41.743 42.059 0.096 0.000 0.891 106 L HN 0.722 nan 8.230 nan 0.000 0.433 107 N N -0.218 118.643 118.700 0.269 0.000 2.069 107 N HA -0.268 4.471 4.740 -0.000 0.000 0.191 107 N C 1.489 177.258 175.510 0.432 0.000 1.031 107 N CA 2.145 55.458 53.050 0.439 0.000 0.852 107 N CB -0.919 37.767 38.487 0.332 0.000 1.018 107 N HN 0.577 nan 8.380 nan 0.000 0.423 108 E N 0.312 120.689 120.200 0.296 0.000 2.516 108 E HA 0.051 4.400 4.350 -0.000 0.000 0.199 108 E C 1.803 178.444 176.600 0.068 0.000 1.069 108 E CA -0.213 56.289 56.400 0.170 0.000 0.876 108 E CB -0.167 29.626 29.700 0.156 0.000 0.843 108 E HN 0.294 nan 8.360 nan 0.000 0.530 109 L N 1.196 122.532 121.223 0.188 0.000 2.030 109 L HA -0.295 4.045 4.340 -0.000 0.000 0.222 109 L C 1.570 178.471 176.870 0.052 0.000 1.082 109 L CA 1.376 56.322 54.840 0.177 0.000 0.785 109 L CB -0.401 41.858 42.059 0.334 0.000 0.895 109 L HN 0.261 nan 8.230 nan 0.000 0.439 110 Q N -0.669 119.070 119.800 -0.100 0.000 2.436 110 Q HA -0.007 4.332 4.340 -0.000 0.000 0.326 110 Q C 1.018 176.732 176.000 -0.478 0.000 1.079 110 Q CA 0.885 56.149 55.803 -0.898 0.000 1.049 110 Q CB 0.113 28.211 28.738 -1.067 0.000 1.047 110 Q HN 0.524 nan 8.270 nan 0.000 0.386 111 G N 2.699 111.248 108.800 -0.419 0.000 2.397 111 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.211 111 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.211 111 G C -0.289 174.566 174.900 -0.074 0.000 1.077 111 G CA -0.089 44.885 45.100 -0.210 0.000 0.649 111 G HN 0.514 nan 8.290 nan 0.000 0.511 112 L N 1.445 122.639 121.223 -0.048 0.000 2.472 112 L HA 0.384 4.724 4.340 -0.000 0.000 0.273 112 L C 0.996 177.999 176.870 0.221 0.000 1.254 112 L CA 0.539 55.398 54.840 0.033 0.000 0.823 112 L CB 0.028 42.062 42.059 -0.042 0.000 1.096 112 L HN 0.396 nan 8.230 nan 0.000 0.521 113 K N 0.374 120.859 120.400 0.142 0.000 2.213 113 K HA 0.438 4.758 4.320 -0.000 0.000 0.270 113 K C -0.291 176.348 176.600 0.065 0.000 1.002 113 K CA -0.413 55.944 56.287 0.117 0.000 0.868 113 K CB 1.338 33.866 32.500 0.046 0.000 1.093 113 K HN 0.660 nan 8.250 nan 0.000 0.454 114 S N 0.994 116.658 115.700 -0.060 0.000 2.638 114 S HA 0.487 4.957 4.470 -0.000 0.000 0.298 114 S C -0.208 174.327 174.600 -0.108 0.000 1.111 114 S CA -0.813 57.301 58.200 -0.143 0.000 1.027 114 S CB 1.045 63.941 63.200 -0.508 0.000 1.064 114 S HN 0.621 nan 8.310 nan 0.000 0.525 115 c N 2.497 121.113 118.600 0.027 0.000 2.322 115 c HA 0.646 5.216 4.570 -0.000 0.000 0.324 115 c C 0.196 174.496 174.090 0.349 0.000 1.284 115 c CA -0.467 55.886 56.329 0.040 0.000 1.606 115 c CB -0.733 41.705 42.510 -0.119 0.000 2.251 115 c HN 0.956 nan 8.230 nan 0.000 0.502 116 H N 0.229 119.329 119.070 0.050 0.000 2.797 116 H HA 0.367 4.923 4.556 -0.000 0.000 0.362 116 H C 0.773 176.128 175.328 0.045 0.000 1.183 116 H CA -0.295 55.813 56.048 0.099 0.000 1.197 116 H CB 2.270 32.109 29.762 0.128 0.000 1.835 116 H HN 0.669 nan 8.280 nan 0.000 0.567 117 T N -1.418 113.193 114.554 0.095 0.000 2.953 117 T HA 0.365 4.715 4.350 -0.000 0.000 0.247 117 T C 0.927 175.629 174.700 0.004 0.000 1.029 117 T CA 0.366 62.420 62.100 -0.075 0.000 1.144 117 T CB 0.578 69.261 68.868 -0.307 0.000 0.870 117 T HN 0.784 nan 8.240 nan 0.000 0.446 118 G N 0.800 109.648 108.800 0.080 0.000 2.340 118 G HA2 0.415 4.375 3.960 -0.000 0.000 0.298 118 G HA3 0.415 4.375 3.960 -0.000 0.000 0.298 118 G C -1.533 173.407 174.900 0.066 0.000 1.498 118 G CA -1.112 44.076 45.100 0.145 0.000 0.847 118 G HN 0.287 nan 8.290 nan 0.000 0.594 119 L N 0.503 121.691 121.223 -0.058 0.000 2.605 119 L HA 0.001 4.341 4.340 -0.000 0.000 0.296 119 L C 1.859 178.479 176.870 -0.416 0.000 1.255 119 L CA 1.138 55.641 54.840 -0.562 0.000 0.879 119 L CB -0.049 41.717 42.059 -0.488 0.000 1.124 119 L HN 0.994 nan 8.230 nan 0.000 0.507 120 R N 0.340 120.405 120.500 -0.725 0.000 3.984 120 R HA -0.250 4.090 4.340 -0.000 0.000 0.323 120 R C 0.165 176.435 176.300 -0.051 0.000 1.258 120 R CA 1.027 56.957 56.100 -0.283 0.000 0.998 120 R CB -1.460 28.725 30.300 -0.192 0.000 1.389 120 R HN 0.504 nan 8.270 nan 0.000 0.565 121 R N 1.184 121.676 120.500 -0.013 0.000 2.357 121 R HA 0.060 4.399 4.340 -0.000 0.000 0.330 121 R C 1.013 177.339 176.300 0.044 0.000 1.102 121 R CA 0.416 56.533 56.100 0.029 0.000 0.974 121 R CB 0.366 30.657 30.300 -0.015 0.000 1.002 121 R HN 0.179 nan 8.270 nan 0.000 0.463 122 T N 2.967 117.564 114.554 0.072 0.000 2.270 122 T HA -0.369 3.981 4.350 -0.000 0.000 0.212 122 T C 1.751 176.482 174.700 0.052 0.000 1.575 122 T CA 2.347 64.495 62.100 0.080 0.000 1.106 122 T CB -0.279 68.654 68.868 0.109 0.000 0.844 122 T HN 0.777 nan 8.240 nan 0.000 0.414 123 A N 0.698 123.567 122.820 0.081 0.000 2.259 123 A HA 0.269 4.589 4.320 -0.000 0.000 0.212 123 A C 1.962 179.567 177.584 0.036 0.000 1.178 123 A CA 1.487 53.579 52.037 0.091 0.000 0.734 123 A CB -0.656 18.490 19.000 0.244 0.000 0.774 123 A HN 0.689 nan 8.150 nan 0.000 0.481 124 G N -3.763 105.004 108.800 -0.055 0.000 3.528 124 G HA2 0.336 4.296 3.960 -0.000 0.000 0.266 124 G HA3 0.336 4.296 3.960 -0.000 0.000 0.266 124 G C 0.434 175.139 174.900 -0.325 0.000 1.004 124 G CA 0.567 45.584 45.100 -0.140 0.000 0.853 124 G HN 0.472 nan 8.290 nan 0.000 0.501 125 W N -0.069 120.960 121.300 -0.452 0.000 4.630 125 W HA -0.031 4.629 4.660 -0.000 0.000 0.160 125 W C 0.553 176.903 176.519 -0.282 0.000 3.463 125 W CA 0.496 57.583 57.345 -0.429 0.000 1.315 125 W CB -0.762 28.570 29.460 -0.214 0.000 1.972 125 W HN 0.041 nan 8.180 nan 0.000 0.545 126 N N 1.612 120.514 118.700 0.337 0.000 2.112 126 N HA -0.224 4.516 4.740 -0.000 0.000 0.200 126 N C 1.449 176.955 175.510 -0.008 0.000 1.011 126 N CA 3.032 56.191 53.050 0.183 0.000 0.891 126 N CB -1.063 37.503 38.487 0.132 0.000 1.060 126 N HN 0.091 nan 8.380 nan 0.000 0.478 127 V N 1.392 121.281 119.914 -0.042 0.000 2.283 127 V HA -0.107 4.013 4.120 -0.000 0.000 0.243 127 V C -0.645 175.354 176.094 -0.159 0.000 1.039 127 V CA 1.560 63.822 62.300 -0.064 0.000 1.016 127 V CB -1.347 30.467 31.823 -0.015 0.000 0.650 127 V HN 0.213 nan 8.190 nan 0.000 0.449 128 P HA -0.171 nan 4.420 nan 0.000 0.214 128 P C 1.802 178.829 177.300 -0.454 0.000 1.169 128 P CA 1.575 64.364 63.100 -0.518 0.000 0.908 128 P CB -0.133 30.797 31.700 -1.282 0.000 0.791 129 I N -0.945 119.296 120.570 -0.549 0.000 2.399 129 I HA -0.161 4.009 4.170 -0.000 0.000 0.254 129 I C 2.299 178.241 176.117 -0.292 0.000 1.146 129 I CA 1.801 62.799 61.300 -0.504 0.000 1.412 129 I CB -2.227 35.377 38.000 -0.661 0.000 1.076 129 I HN 0.023 nan 8.210 nan 0.000 0.432 130 G N 0.568 109.246 108.800 -0.203 0.000 2.484 130 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.215 130 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.215 130 G C 0.876 175.703 174.900 -0.122 0.000 1.219 130 G CA 0.640 45.673 45.100 -0.112 0.000 0.791 130 G HN 0.397 nan 8.290 nan 0.000 0.550 131 T N 1.595 116.066 114.554 -0.138 0.000 3.945 131 T HA 0.582 4.932 4.350 -0.000 0.000 0.306 131 T C 0.568 175.103 174.700 -0.276 0.000 1.475 131 T CA 0.047 62.054 62.100 -0.155 0.000 1.177 131 T CB 0.028 68.838 68.868 -0.095 0.000 1.272 131 T HN 0.195 nan 8.240 nan 0.000 0.930 132 L N -0.347 120.669 121.223 -0.345 0.000 2.203 132 L HA 0.103 4.442 4.340 -0.000 0.000 0.254 132 L C 2.298 178.953 176.870 -0.359 0.000 1.162 132 L CA -0.214 54.311 54.840 -0.525 0.000 1.407 132 L CB -0.376 41.381 42.059 -0.503 0.000 2.645 132 L HN 0.219 nan 8.230 nan 0.000 0.525 133 R N 2.113 122.489 120.500 -0.207 0.000 2.159 133 R HA -0.223 4.117 4.340 -0.000 0.000 0.252 133 R C -0.966 175.383 176.300 0.081 0.000 1.144 133 R CA 2.800 58.868 56.100 -0.053 0.000 0.961 133 R CB -1.468 28.834 30.300 0.003 0.000 0.877 133 R HN 0.212 nan 8.270 nan 0.000 0.444 134 P HA -0.109 nan 4.420 nan 0.000 0.219 134 P C 0.597 178.195 177.300 0.497 0.000 1.146 134 P CA 1.237 64.531 63.100 0.323 0.000 0.808 134 P CB -0.162 31.783 31.700 0.408 0.000 0.779 135 F N -2.298 117.676 119.950 0.041 0.000 2.727 135 F HA 0.208 4.735 4.527 -0.000 0.000 0.302 135 F C 1.770 177.693 175.800 0.205 0.000 1.097 135 F CA -0.268 57.829 58.000 0.162 0.000 1.330 135 F CB -1.190 37.997 39.000 0.311 0.000 1.084 135 F HN -0.124 nan 8.300 nan 0.000 0.578 136 L N -0.268 121.097 121.223 0.235 0.000 2.270 136 L HA -0.043 4.297 4.340 -0.000 0.000 0.210 136 L C 0.591 177.603 176.870 0.236 0.000 1.104 136 L CA 0.388 55.330 54.840 0.170 0.000 0.804 136 L CB -0.413 41.672 42.059 0.042 0.000 0.937 136 L HN 0.104 nan 8.230 nan 0.000 0.450 137 N N -1.524 117.303 118.700 0.213 0.000 2.741 137 N HA -0.232 4.508 4.740 -0.000 0.000 0.250 137 N C -0.498 175.130 175.510 0.197 0.000 1.115 137 N CA 0.642 53.787 53.050 0.159 0.000 0.724 137 N CB -1.728 36.833 38.487 0.124 0.000 1.090 137 N HN 0.443 nan 8.380 nan 0.000 0.558 138 W N 2.439 123.761 121.300 0.036 0.000 2.655 138 W HA 0.226 4.886 4.660 -0.000 0.000 0.333 138 W C 1.152 177.687 176.519 0.027 0.000 1.382 138 W CA 0.091 57.454 57.345 0.029 0.000 1.398 138 W CB -0.187 29.287 29.460 0.023 0.000 1.481 138 W HN 0.183 nan 8.180 nan 0.000 0.526 139 T N 4.462 118.840 114.554 -0.294 0.000 3.650 139 T HA 0.346 4.696 4.350 -0.000 0.000 0.254 139 T C 1.144 175.383 174.700 -0.768 0.000 1.130 139 T CA 0.275 62.133 62.100 -0.403 0.000 0.984 139 T CB -1.039 67.722 68.868 -0.178 0.000 1.039 139 T HN 1.100 nan 8.240 nan 0.000 0.586 140 G N 2.283 110.030 108.800 -1.754 0.000 2.641 140 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.254 140 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.254 140 G C -2.603 171.767 174.900 -0.883 0.000 1.315 140 G CA -0.475 43.499 45.100 -1.877 0.000 0.907 140 G HN 0.557 nan 8.290 nan 0.000 0.572 141 P HA 0.262 nan 4.420 nan 0.000 0.274 141 P C -1.768 175.527 177.300 -0.009 0.000 1.237 141 P CA -0.568 62.557 63.100 0.041 0.000 0.793 141 P CB 0.837 32.578 31.700 0.067 0.000 0.977 142 P HA 0.137 nan 4.420 nan 0.000 0.257 142 P C 0.224 177.650 177.300 0.209 0.000 1.325 142 P CA 0.220 63.398 63.100 0.130 0.000 0.850 142 P CB 0.385 32.138 31.700 0.089 0.000 1.324 143 E N 2.382 122.731 120.200 0.249 0.000 2.299 143 E HA 0.153 4.503 4.350 -0.000 0.000 0.272 143 E C -2.165 174.785 176.600 0.583 0.000 1.043 143 E CA -2.261 54.354 56.400 0.357 0.000 0.895 143 E CB 0.428 30.341 29.700 0.355 0.000 1.011 143 E HN 0.096 nan 8.360 nan 0.000 0.432 144 P HA -0.061 nan 4.420 nan 0.000 0.262 144 P C 0.445 177.757 177.300 0.019 0.000 1.199 144 P CA 0.015 63.290 63.100 0.292 0.000 0.763 144 P CB 0.444 32.401 31.700 0.429 0.000 0.790 145 I N 4.141 124.423 120.570 -0.480 0.000 2.623 145 I HA -0.260 3.910 4.170 -0.000 0.000 0.261 145 I C 1.363 177.218 176.117 -0.438 0.000 1.204 145 I CA 1.794 62.294 61.300 -1.332 0.000 1.444 145 I CB -0.457 36.650 38.000 -1.488 0.000 1.094 145 I HN 0.332 nan 8.210 nan 0.000 0.451 146 E N 0.675 120.903 120.200 0.047 0.000 2.072 146 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 146 E C 2.338 179.168 176.600 0.383 0.000 0.982 146 E CA 1.224 57.862 56.400 0.396 0.000 0.803 146 E CB -0.496 29.531 29.700 0.545 0.000 0.755 146 E HN 0.581 nan 8.360 nan 0.000 0.453 147 A N 1.629 124.636 122.820 0.312 0.000 1.917 147 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 147 A C 2.411 179.975 177.584 -0.033 0.000 1.182 147 A CA 2.010 53.973 52.037 -0.123 0.000 0.633 147 A CB -0.993 17.888 19.000 -0.198 0.000 0.819 147 A HN 0.302 nan 8.150 nan 0.000 0.448 148 A N -0.661 122.152 122.820 -0.012 0.000 1.851 148 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 148 A C 2.338 179.941 177.584 0.032 0.000 1.195 148 A CA 2.044 54.104 52.037 0.040 0.000 0.622 148 A CB -1.277 17.744 19.000 0.034 0.000 0.831 148 A HN 1.128 nan 8.150 nan 0.000 0.444 149 V N -0.329 119.562 119.914 -0.039 0.000 3.078 149 V HA 0.026 4.146 4.120 -0.000 0.000 0.265 149 V C 2.341 178.547 176.094 0.186 0.000 1.122 149 V CA 1.850 64.156 62.300 0.009 0.000 1.141 149 V CB -0.708 31.035 31.823 -0.133 0.000 0.735 149 V HN 0.588 nan 8.190 nan 0.000 0.498 150 A N 1.305 124.217 122.820 0.153 0.000 2.066 150 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 150 A C 2.322 179.984 177.584 0.130 0.000 1.157 150 A CA 1.467 53.608 52.037 0.172 0.000 0.670 150 A CB -0.336 18.722 19.000 0.097 0.000 0.804 150 A HN 0.801 nan 8.150 nan 0.000 0.453 151 R N -2.911 117.653 120.500 0.106 0.000 2.121 151 R HA 0.188 4.528 4.340 -0.000 0.000 0.206 151 R C 1.958 178.320 176.300 0.102 0.000 1.094 151 R CA 0.744 56.891 56.100 0.079 0.000 1.055 151 R CB -0.831 29.494 30.300 0.042 0.000 0.964 151 R HN 0.199 nan 8.270 nan 0.000 0.473 152 F N 1.921 121.827 119.950 -0.074 0.000 2.115 152 F HA -0.031 4.496 4.527 -0.000 0.000 0.300 152 F C 0.118 175.738 175.800 -0.300 0.000 1.092 152 F CA 0.923 58.800 58.000 -0.205 0.000 1.245 152 F CB -0.049 38.766 39.000 -0.308 0.000 0.995 152 F HN -0.121 nan 8.300 nan 0.000 0.481 153 F N 0.484 120.624 119.950 0.317 0.000 2.411 153 F HA 0.204 4.731 4.527 -0.000 0.000 0.350 153 F C 1.680 177.524 175.800 0.074 0.000 1.114 153 F CA -0.197 57.917 58.000 0.189 0.000 1.135 153 F CB 0.944 40.015 39.000 0.119 0.000 1.120 153 F HN -0.082 nan 8.300 nan 0.000 0.495 154 S N 2.406 118.221 115.700 0.192 0.000 2.365 154 S HA 0.088 4.558 4.470 -0.000 0.000 0.225 154 S C 0.678 175.344 174.600 0.110 0.000 1.039 154 S CA 0.733 58.992 58.200 0.099 0.000 1.033 154 S CB -0.272 62.959 63.200 0.052 0.000 0.887 154 S HN 0.858 nan 8.310 nan 0.000 0.447 155 A N -0.938 121.960 122.820 0.130 0.000 2.582 155 A HA 0.713 5.032 4.320 -0.000 0.000 0.297 155 A C -0.453 177.164 177.584 0.055 0.000 1.059 155 A CA -0.431 51.660 52.037 0.089 0.000 0.705 155 A CB 1.077 20.115 19.000 0.063 0.000 1.279 155 A HN 0.296 nan 8.150 nan 0.000 0.404 156 S N -1.098 114.614 115.700 0.020 0.000 2.757 156 S HA 0.702 5.172 4.470 -0.000 0.000 0.285 156 S C -1.485 173.105 174.600 -0.016 0.000 1.196 156 S CA -0.145 58.024 58.200 -0.053 0.000 0.856 156 S CB 1.522 64.582 63.200 -0.233 0.000 1.212 156 S HN 1.768 nan 8.310 nan 0.000 0.516 157 c N 2.342 120.920 118.600 -0.036 0.000 2.407 157 c HA 0.807 5.376 4.570 -0.000 0.000 0.328 157 c C -1.200 172.924 174.090 0.057 0.000 1.137 157 c CA -0.080 56.275 56.329 0.044 0.000 1.390 157 c CB -0.770 41.807 42.510 0.112 0.000 1.989 157 c HN 0.561 nan 8.230 nan 0.000 0.432 158 V N 8.965 128.926 119.914 0.079 0.000 2.385 158 V HA 0.354 4.474 4.120 -0.000 0.000 0.277 158 V C -2.203 173.956 176.094 0.108 0.000 1.012 158 V CA -1.249 61.139 62.300 0.146 0.000 0.832 158 V CB 1.822 33.768 31.823 0.206 0.000 1.028 158 V HN 0.728 nan 8.190 nan 0.000 0.436 159 P HA 0.214 nan 4.420 nan 0.000 0.265 159 P C 0.932 178.344 177.300 0.186 0.000 1.193 159 P CA 1.273 64.438 63.100 0.108 0.000 0.765 159 P CB 0.659 32.397 31.700 0.063 0.000 0.823 160 G N 1.500 110.376 108.800 0.127 0.000 2.137 160 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.237 160 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.237 160 G C 0.220 175.064 174.900 -0.095 0.000 1.002 160 G CA -0.103 45.021 45.100 0.040 0.000 0.702 160 G HN 0.818 nan 8.290 nan 0.000 0.515 161 A N 0.111 122.884 122.820 -0.078 0.000 2.292 161 A HA 0.594 4.914 4.320 -0.000 0.000 0.319 161 A C 0.399 177.896 177.584 -0.145 0.000 1.206 161 A CA -0.062 51.887 52.037 -0.147 0.000 0.835 161 A CB 0.662 19.623 19.000 -0.065 0.000 1.164 161 A HN 0.322 nan 8.150 nan 0.000 0.505 162 D N 2.624 122.871 120.400 -0.254 0.000 2.483 162 D HA -0.063 4.577 4.640 -0.000 0.000 0.261 162 D C 0.943 177.222 176.300 -0.036 0.000 1.318 162 D CA 0.379 54.279 54.000 -0.167 0.000 1.201 162 D CB 0.311 40.974 40.800 -0.228 0.000 1.127 162 D HN 0.640 nan 8.370 nan 0.000 0.519 163 K N 1.889 122.290 120.400 0.003 0.000 2.585 163 K HA -0.090 4.230 4.320 -0.000 0.000 0.194 163 K C 1.401 178.044 176.600 0.071 0.000 1.037 163 K CA 0.681 56.999 56.287 0.053 0.000 0.964 163 K CB 0.083 32.603 32.500 0.032 0.000 0.787 163 K HN 0.428 nan 8.250 nan 0.000 0.488 164 G N -0.144 108.698 108.800 0.070 0.000 2.608 164 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.210 164 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.210 164 G C 1.133 176.109 174.900 0.127 0.000 1.139 164 G CA -0.072 45.074 45.100 0.077 0.000 0.812 164 G HN 0.317 nan 8.290 nan 0.000 0.529 165 Q N -0.911 119.020 119.800 0.218 0.000 2.394 165 Q HA 0.261 4.601 4.340 -0.000 0.000 0.218 165 Q C 0.004 176.288 176.000 0.475 0.000 0.907 165 Q CA 0.253 56.263 55.803 0.344 0.000 0.919 165 Q CB 0.521 29.546 28.738 0.478 0.000 1.051 165 Q HN 0.367 nan 8.270 nan 0.000 0.538 166 F N 1.808 121.783 119.950 0.041 0.000 2.664 166 F HA 0.291 4.818 4.527 -0.000 0.000 0.322 166 F C -2.114 173.715 175.800 0.048 0.000 1.324 166 F CA -3.323 54.708 58.000 0.052 0.000 1.154 166 F CB 0.594 39.633 39.000 0.066 0.000 1.236 166 F HN -0.104 nan 8.300 nan 0.000 0.532 167 P HA 0.062 nan 4.420 nan 0.000 0.245 167 P C 0.084 177.451 177.300 0.112 0.000 1.670 167 P CA 0.808 63.984 63.100 0.127 0.000 1.146 167 P CB 0.489 32.242 31.700 0.089 0.000 1.954 168 N N 0.510 119.290 118.700 0.134 0.000 2.035 168 N HA 0.028 4.768 4.740 -0.000 0.000 0.290 168 N C 0.994 176.576 175.510 0.121 0.000 1.221 168 N CA 0.004 53.123 53.050 0.115 0.000 0.736 168 N CB -0.515 38.039 38.487 0.111 0.000 1.648 168 N HN 0.025 nan 8.380 nan 0.000 0.648 169 L N 0.204 121.521 121.223 0.157 0.000 2.599 169 L HA 0.181 4.521 4.340 -0.000 0.000 0.230 169 L C 0.497 177.414 176.870 0.077 0.000 1.141 169 L CA 0.651 55.568 54.840 0.129 0.000 0.877 169 L CB 0.052 42.233 42.059 0.202 0.000 1.009 169 L HN 0.366 nan 8.230 nan 0.000 0.447 170 c N -2.585 116.063 118.600 0.079 0.000 3.545 170 c HA 0.118 4.688 4.570 -0.000 0.000 0.368 170 c C 2.473 176.600 174.090 0.062 0.000 1.400 170 c CA -0.595 55.772 56.329 0.064 0.000 1.848 170 c CB -0.128 42.416 42.510 0.056 0.000 2.576 170 c HN 0.407 nan 8.230 nan 0.000 0.683 171 R N 1.158 121.696 120.500 0.063 0.000 2.133 171 R HA -0.111 4.228 4.340 -0.000 0.000 0.247 171 R C 1.745 178.081 176.300 0.060 0.000 1.151 171 R CA 1.410 57.544 56.100 0.057 0.000 0.971 171 R CB -0.210 30.124 30.300 0.057 0.000 0.866 171 R HN 0.526 nan 8.270 nan 0.000 0.447 172 L N -0.250 121.011 121.223 0.063 0.000 2.341 172 L HA -0.003 4.337 4.340 -0.000 0.000 0.214 172 L C 0.632 177.584 176.870 0.137 0.000 1.115 172 L CA -0.322 54.568 54.840 0.082 0.000 0.820 172 L CB 0.092 42.184 42.059 0.054 0.000 0.944 172 L HN 0.218 nan 8.230 nan 0.000 0.452 173 c N 1.652 120.327 118.600 0.124 0.000 2.271 173 c HA -0.060 4.510 4.570 -0.000 0.000 0.397 173 c C 1.998 176.145 174.090 0.095 0.000 1.533 173 c CA 0.144 56.559 56.329 0.143 0.000 1.433 173 c CB -0.416 42.146 42.510 0.087 0.000 2.511 173 c HN 0.520 nan 8.230 nan 0.000 0.610 174 A N 3.561 126.418 122.820 0.063 0.000 2.248 174 A HA 0.190 4.509 4.320 -0.000 0.000 0.210 174 A C 1.631 179.134 177.584 -0.136 0.000 1.174 174 A CA 0.864 52.813 52.037 -0.147 0.000 0.750 174 A CB -0.320 18.265 19.000 -0.691 0.000 0.780 174 A HN 1.098 nan 8.150 nan 0.000 0.478 175 G N 0.971 109.730 108.800 -0.068 0.000 2.734 175 G HA2 0.329 4.288 3.960 -0.000 0.000 0.287 175 G HA3 0.329 4.288 3.960 -0.000 0.000 0.287 175 G C 0.080 174.957 174.900 -0.038 0.000 0.728 175 G CA -0.024 45.043 45.100 -0.054 0.000 1.999 175 G HN 0.207 nan 8.290 nan 0.000 0.535 176 T N 1.526 116.053 114.554 -0.046 0.000 2.765 176 T HA 0.475 4.825 4.350 -0.000 0.000 0.284 176 T C 1.042 175.728 174.700 -0.024 0.000 0.946 176 T CA 1.115 63.197 62.100 -0.029 0.000 1.185 176 T CB 0.430 69.280 68.868 -0.030 0.000 0.887 176 T HN 1.393 nan 8.240 nan 0.000 0.532 177 G N 3.310 112.100 108.800 -0.016 0.000 2.352 177 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.324 177 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.324 177 G C 0.247 175.138 174.900 -0.015 0.000 1.249 177 G CA -0.706 44.385 45.100 -0.015 0.000 1.053 177 G HN 0.474 nan 8.290 nan 0.000 0.492 178 E N 0.704 120.894 120.200 -0.016 0.000 2.516 178 E HA -0.038 4.312 4.350 -0.000 0.000 0.199 178 E C 1.226 177.812 176.600 -0.024 0.000 1.069 178 E CA 0.384 56.774 56.400 -0.017 0.000 0.876 178 E CB -0.094 29.596 29.700 -0.017 0.000 0.843 178 E HN 0.374 nan 8.360 nan 0.000 0.530 179 N N 1.164 119.847 118.700 -0.028 0.000 2.268 179 N HA -0.026 4.714 4.740 -0.000 0.000 0.204 179 N C 0.353 175.844 175.510 -0.032 0.000 1.124 179 N CA 0.086 53.113 53.050 -0.038 0.000 0.838 179 N CB 0.370 38.832 38.487 -0.042 0.000 0.994 179 N HN 0.080 nan 8.380 nan 0.000 0.489 180 K N 0.761 121.150 120.400 -0.019 0.000 2.412 180 K HA 0.001 4.321 4.320 -0.000 0.000 0.284 180 K C 0.462 177.062 176.600 -0.001 0.000 1.046 180 K CA 0.156 56.440 56.287 -0.006 0.000 0.999 180 K CB 0.361 32.863 32.500 0.003 0.000 0.941 180 K HN 0.195 nan 8.250 nan 0.000 0.474 181 c N 2.673 121.280 118.600 0.012 0.000 4.400 181 c HA -0.227 4.343 4.570 -0.000 0.000 0.275 181 c C 0.726 174.812 174.090 -0.006 0.000 1.391 181 c CA 0.387 56.728 56.329 0.020 0.000 1.816 181 c CB -2.308 40.216 42.510 0.022 0.000 1.404 181 c HN 0.945 nan 8.230 nan 0.000 0.754 182 A N -0.582 122.213 122.820 -0.041 0.000 2.386 182 A HA 0.519 4.839 4.320 -0.000 0.000 0.246 182 A C 0.329 177.794 177.584 -0.199 0.000 1.089 182 A CA 0.654 52.637 52.037 -0.090 0.000 0.790 182 A CB -0.040 18.896 19.000 -0.107 0.000 1.042 182 A HN 0.927 nan 8.150 nan 0.000 0.497 183 F N 0.566 120.266 119.950 -0.416 0.000 2.656 183 F HA 0.093 4.620 4.527 -0.000 0.000 0.291 183 F C 1.801 176.842 175.800 -1.266 0.000 1.122 183 F CA 0.978 58.537 58.000 -0.734 0.000 1.427 183 F CB -0.009 38.756 39.000 -0.392 0.000 1.125 183 F HN 0.651 nan 8.300 nan 0.000 0.583 184 S N -0.294 115.077 115.700 -0.549 0.000 2.632 184 S HA -0.016 4.454 4.470 -0.000 0.000 0.254 184 S C 1.295 175.610 174.600 -0.475 0.000 1.291 184 S CA 0.018 57.977 58.200 -0.403 0.000 0.974 184 S CB 0.226 63.335 63.200 -0.152 0.000 1.016 184 S HN 0.275 nan 8.310 nan 0.000 0.579 185 S N -0.622 115.046 115.700 -0.052 0.000 2.605 185 S HA 0.107 4.577 4.470 -0.000 0.000 0.217 185 S C 1.044 175.687 174.600 0.072 0.000 0.958 185 S CA -0.462 57.842 58.200 0.172 0.000 0.919 185 S CB -0.275 63.033 63.200 0.181 0.000 0.780 185 S HN 0.624 nan 8.310 nan 0.000 0.507 186 Q N 1.015 120.806 119.800 -0.015 0.000 2.444 186 Q HA 0.159 4.499 4.340 -0.000 0.000 0.206 186 Q C 0.038 176.022 176.000 -0.027 0.000 0.948 186 Q CA 0.514 56.304 55.803 -0.021 0.000 0.946 186 Q CB -0.062 28.653 28.738 -0.038 0.000 1.027 186 Q HN 0.633 nan 8.270 nan 0.000 0.513 187 E N 2.243 122.437 120.200 -0.010 0.000 2.070 187 E HA 0.128 4.478 4.350 -0.000 0.000 0.261 187 E C -1.831 174.799 176.600 0.050 0.000 0.926 187 E CA -2.470 53.932 56.400 0.003 0.000 0.760 187 E CB 0.937 30.643 29.700 0.010 0.000 1.133 187 E HN -0.147 nan 8.360 nan 0.000 0.420 188 P HA -0.200 nan 4.420 nan 0.000 0.220 188 P C -0.048 177.262 177.300 0.017 0.000 1.142 188 P CA 1.155 64.192 63.100 -0.105 0.000 0.801 188 P CB 0.102 31.617 31.700 -0.308 0.000 0.764 189 Y N -2.331 118.018 120.300 0.081 0.000 2.636 189 Y HA 0.294 4.844 4.550 -0.000 0.000 0.260 189 Y C 0.910 176.865 175.900 0.092 0.000 1.177 189 Y CA -2.206 55.935 58.100 0.068 0.000 1.209 189 Y CB -0.827 37.662 38.460 0.049 0.000 1.166 189 Y HN -0.150 nan 8.280 nan 0.000 0.531 190 F N 0.941 120.934 119.950 0.072 0.000 2.410 190 F HA 0.458 4.985 4.527 -0.000 0.000 0.334 190 F C 1.028 176.798 175.800 -0.050 0.000 1.134 190 F CA -0.063 57.904 58.000 -0.056 0.000 1.227 190 F CB 0.652 39.576 39.000 -0.127 0.000 1.194 190 F HN 0.032 nan 8.300 nan 0.000 0.571 191 S N 3.369 118.582 115.700 -0.811 0.000 3.639 191 S HA -0.305 4.164 4.470 -0.000 0.000 0.692 191 S C 0.764 175.192 174.600 -0.286 0.000 2.071 191 S CA 0.487 58.219 58.200 -0.780 0.000 2.168 191 S CB -0.965 61.632 63.200 -1.004 0.000 0.330 191 S HN 0.843 nan 8.310 nan 0.000 1.393 192 Y N 1.411 121.583 120.300 -0.213 0.000 1.740 192 Y HA -0.294 4.256 4.550 -0.000 0.000 0.194 192 Y C 2.932 178.817 175.900 -0.024 0.000 1.024 192 Y CA 2.474 60.514 58.100 -0.099 0.000 0.930 192 Y CB -1.448 36.930 38.460 -0.136 0.000 0.802 192 Y HN 0.681 nan 8.280 nan 0.000 0.571 193 S N -0.170 115.627 115.700 0.162 0.000 2.368 193 S HA -0.291 4.178 4.470 -0.000 0.000 0.226 193 S C 2.292 177.013 174.600 0.202 0.000 1.044 193 S CA 1.445 59.734 58.200 0.149 0.000 1.062 193 S CB -1.338 61.911 63.200 0.082 0.000 0.931 193 S HN 0.733 nan 8.310 nan 0.000 0.440 194 G N 1.336 110.228 108.800 0.154 0.000 2.491 194 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.218 194 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.218 194 G C 1.607 176.640 174.900 0.222 0.000 1.180 194 G CA 1.182 46.438 45.100 0.260 0.000 0.774 194 G HN 0.628 nan 8.290 nan 0.000 0.562 195 A N 0.171 123.050 122.820 0.097 0.000 1.940 195 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 195 A C 2.220 179.759 177.584 -0.075 0.000 1.176 195 A CA 1.781 53.818 52.037 -0.000 0.000 0.631 195 A CB -0.555 18.451 19.000 0.011 0.000 0.814 195 A HN 0.479 nan 8.150 nan 0.000 0.446 196 F N 0.282 120.173 119.950 -0.097 0.000 2.206 196 F HA -0.038 4.489 4.527 -0.000 0.000 0.298 196 F C 2.062 177.770 175.800 -0.153 0.000 1.090 196 F CA 1.915 59.836 58.000 -0.132 0.000 1.323 196 F CB -0.057 38.900 39.000 -0.073 0.000 1.028 196 F HN 0.138 nan 8.300 nan 0.000 0.492 197 K N -0.340 120.060 120.400 -0.000 0.000 2.362 197 K HA -0.186 4.133 4.320 -0.000 0.000 0.200 197 K C 2.300 178.637 176.600 -0.439 0.000 1.046 197 K CA 0.997 57.281 56.287 -0.005 0.000 0.952 197 K CB -0.563 32.133 32.500 0.327 0.000 0.753 197 K HN 0.508 nan 8.250 nan 0.000 0.466 198 c N 0.397 118.425 118.600 -0.953 0.000 2.450 198 c HA -0.022 4.548 4.570 -0.000 0.000 0.279 198 c C 2.367 176.076 174.090 -0.636 0.000 1.335 198 c CA 0.307 55.805 56.329 -1.386 0.000 1.749 198 c CB -0.755 41.132 42.510 -1.038 0.000 1.963 198 c HN 0.572 nan 8.230 nan 0.000 0.501 199 L N 1.332 122.205 121.223 -0.583 0.000 2.109 199 L HA -0.006 4.334 4.340 -0.000 0.000 0.207 199 L C 2.646 179.271 176.870 -0.409 0.000 1.086 199 L CA 1.839 56.359 54.840 -0.533 0.000 0.760 199 L CB -0.710 40.857 42.059 -0.821 0.000 0.910 199 L HN 0.271 nan 8.230 nan 0.000 0.437 200 K N -0.450 119.705 120.400 -0.408 0.000 2.103 200 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 200 K C 0.498 177.090 176.600 -0.014 0.000 1.048 200 K CA 1.504 57.726 56.287 -0.109 0.000 0.930 200 K CB -0.219 32.280 32.500 -0.001 0.000 0.716 200 K HN 0.459 nan 8.250 nan 0.000 0.444 201 D N 0.289 120.675 120.400 -0.025 0.000 2.706 201 D HA 0.069 4.709 4.640 -0.000 0.000 0.236 201 D C 0.476 176.784 176.300 0.015 0.000 1.231 201 D CA 0.147 54.173 54.000 0.044 0.000 0.828 201 D CB 0.369 41.257 40.800 0.147 0.000 1.015 201 D HN 0.336 nan 8.370 nan 0.000 0.484 202 G N 1.415 110.204 108.800 -0.017 0.000 2.309 202 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.286 202 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.286 202 G C 1.209 176.100 174.900 -0.015 0.000 1.002 202 G CA 0.675 45.768 45.100 -0.012 0.000 0.786 202 G HN 0.497 nan 8.290 nan 0.000 0.511 203 A N -0.534 122.264 122.820 -0.037 0.000 1.843 203 A HA 0.554 4.874 4.320 -0.000 0.000 0.213 203 A C 1.858 179.416 177.584 -0.043 0.000 1.202 203 A CA 1.900 53.925 52.037 -0.021 0.000 0.607 203 A CB -0.354 18.638 19.000 -0.012 0.000 0.847 203 A HN 1.684 nan 8.150 nan 0.000 0.445 204 G N -1.557 107.181 108.800 -0.104 0.000 2.477 204 G HA2 0.455 4.415 3.960 -0.000 0.000 0.304 204 G HA3 0.455 4.415 3.960 -0.000 0.000 0.304 204 G C -0.370 174.485 174.900 -0.075 0.000 1.175 204 G CA 0.024 45.067 45.100 -0.095 0.000 0.907 204 G HN 0.234 nan 8.290 nan 0.000 0.509 205 D N -1.029 119.358 120.400 -0.020 0.000 2.482 205 D HA 0.053 4.693 4.640 -0.000 0.000 0.251 205 D C 0.241 176.574 176.300 0.054 0.000 1.073 205 D CA 0.378 54.413 54.000 0.058 0.000 0.892 205 D CB 1.465 42.344 40.800 0.132 0.000 1.202 205 D HN 0.155 nan 8.370 nan 0.000 0.496 206 V N 0.637 120.540 119.914 -0.017 0.000 2.680 206 V HA 0.718 4.838 4.120 -0.000 0.000 0.309 206 V C -1.613 174.255 176.094 -0.377 0.000 1.052 206 V CA -0.560 61.625 62.300 -0.193 0.000 0.908 206 V CB 1.828 33.556 31.823 -0.159 0.000 1.001 206 V HN 0.126 nan 8.190 nan 0.000 0.431 207 A N 5.801 128.313 122.820 -0.514 0.000 2.381 207 A HA 0.811 5.131 4.320 -0.000 0.000 0.299 207 A C -1.317 175.998 177.584 -0.449 0.000 1.049 207 A CA -0.412 51.398 52.037 -0.378 0.000 0.715 207 A CB 0.968 19.806 19.000 -0.271 0.000 1.222 207 A HN 0.726 nan 8.150 nan 0.000 0.428 208 F N 3.225 123.143 119.950 -0.052 0.000 2.334 208 F HA 0.548 5.074 4.527 -0.000 0.000 0.365 208 F C 0.074 175.844 175.800 -0.049 0.000 1.124 208 F CA -0.685 57.275 58.000 -0.067 0.000 1.166 208 F CB 0.427 39.325 39.000 -0.169 0.000 1.355 208 F HN 0.456 nan 8.300 nan 0.000 0.532 209 I N -0.155 120.489 120.570 0.123 0.000 2.619 209 I HA 0.562 4.732 4.170 -0.000 0.000 0.292 209 I C -0.227 176.014 176.117 0.208 0.000 1.100 209 I CA -1.722 59.674 61.300 0.160 0.000 1.043 209 I CB 1.862 39.974 38.000 0.187 0.000 1.239 209 I HN 0.499 nan 8.210 nan 0.000 0.420 210 R N 2.313 123.036 120.500 0.372 0.000 2.538 210 R HA 0.037 4.377 4.340 -0.000 0.000 0.273 210 R C -0.554 175.775 176.300 0.049 0.000 0.967 210 R CA 0.127 56.419 56.100 0.320 0.000 1.101 210 R CB 0.046 30.580 30.300 0.391 0.000 0.908 210 R HN 0.738 nan 8.270 nan 0.000 0.411 211 E N 2.402 122.584 120.200 -0.030 0.000 2.778 211 E HA 0.033 4.383 4.350 -0.000 0.000 0.318 211 E C -0.545 175.732 176.600 -0.539 0.000 1.309 211 E CA 0.126 56.339 56.400 -0.312 0.000 1.419 211 E CB 0.158 29.634 29.700 -0.374 0.000 1.150 211 E HN 0.743 nan 8.360 nan 0.000 0.492 212 S N -0.982 114.516 115.700 -0.337 0.000 3.324 212 S HA -0.059 4.410 4.470 -0.000 0.000 0.229 212 S C 1.479 175.943 174.600 -0.228 0.000 1.043 212 S CA 0.205 58.228 58.200 -0.296 0.000 1.107 212 S CB -0.258 62.756 63.200 -0.309 0.000 1.057 212 S HN 0.405 nan 8.310 nan 0.000 0.418 213 T N 3.716 118.123 114.554 -0.245 0.000 2.469 213 T HA -0.226 4.124 4.350 -0.000 0.000 0.254 213 T C 1.898 176.346 174.700 -0.421 0.000 1.214 213 T CA 1.940 63.878 62.100 -0.271 0.000 1.202 213 T CB -1.191 67.579 68.868 -0.163 0.000 0.864 213 T HN 0.310 nan 8.240 nan 0.000 0.408 214 V N 0.903 120.383 119.914 -0.723 0.000 2.265 214 V HA -0.292 3.828 4.120 -0.000 0.000 0.259 214 V C 2.123 177.989 176.094 -0.380 0.000 1.084 214 V CA 2.381 63.997 62.300 -1.140 0.000 1.076 214 V CB -0.856 30.570 31.823 -0.662 0.000 0.680 214 V HN 0.444 nan 8.190 nan 0.000 0.452 215 F N 0.939 120.710 119.950 -0.299 0.000 2.051 215 F HA -0.056 4.471 4.527 -0.000 0.000 0.296 215 F C 2.598 178.301 175.800 -0.161 0.000 1.122 215 F CA 2.122 60.026 58.000 -0.161 0.000 1.201 215 F CB -1.203 37.721 39.000 -0.126 0.000 0.978 215 F HN 0.372 nan 8.300 nan 0.000 0.472 216 E N -0.093 120.112 120.200 0.009 0.000 2.086 216 E HA -0.254 4.095 4.350 -0.000 0.000 0.200 216 E C 1.740 178.295 176.600 -0.076 0.000 1.012 216 E CA 1.628 57.981 56.400 -0.078 0.000 0.812 216 E CB -0.223 29.404 29.700 -0.123 0.000 0.743 216 E HN 0.375 nan 8.360 nan 0.000 0.453 217 D N 0.831 121.159 120.400 -0.121 0.000 2.127 217 D HA -0.108 4.532 4.640 -0.000 0.000 0.206 217 D C 0.840 177.148 176.300 0.013 0.000 0.989 217 D CA 0.922 54.873 54.000 -0.082 0.000 0.877 217 D CB -0.374 40.287 40.800 -0.232 0.000 1.042 217 D HN 0.075 nan 8.370 nan 0.000 0.455 218 L N 1.736 122.995 121.223 0.061 0.000 2.448 218 L HA 0.109 4.449 4.340 -0.000 0.000 0.278 218 L C 0.464 177.389 176.870 0.092 0.000 1.201 218 L CA -0.127 54.796 54.840 0.138 0.000 1.036 218 L CB 0.095 42.310 42.059 0.261 0.000 1.325 218 L HN -0.082 nan 8.230 nan 0.000 0.441 219 S N -0.012 115.703 115.700 0.025 0.000 2.743 219 S HA 0.030 4.500 4.470 -0.000 0.000 0.230 219 S C 0.119 174.700 174.600 -0.032 0.000 0.950 219 S CA -0.470 57.706 58.200 -0.039 0.000 0.976 219 S CB -0.453 62.714 63.200 -0.056 0.000 0.779 219 S HN 0.635 nan 8.310 nan 0.000 0.487 220 D N 1.026 121.431 120.400 0.009 0.000 2.344 220 D HA 0.246 4.886 4.640 -0.000 0.000 0.239 220 D C 1.083 177.393 176.300 0.017 0.000 1.064 220 D CA -0.532 53.471 54.000 0.005 0.000 0.829 220 D CB 0.923 41.731 40.800 0.014 0.000 1.129 220 D HN -0.239 nan 8.370 nan 0.000 0.506 221 E N 2.979 123.180 120.200 0.002 0.000 2.119 221 E HA -0.352 3.997 4.350 -0.000 0.000 0.221 221 E C 1.840 178.458 176.600 0.030 0.000 1.062 221 E CA 1.977 58.386 56.400 0.016 0.000 0.894 221 E CB -0.996 28.705 29.700 0.002 0.000 0.785 221 E HN 0.638 nan 8.360 nan 0.000 0.472 222 A N 1.963 124.789 122.820 0.009 0.000 1.851 222 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 222 A C 2.174 179.741 177.584 -0.029 0.000 1.195 222 A CA 2.418 54.451 52.037 -0.006 0.000 0.622 222 A CB -0.790 18.202 19.000 -0.015 0.000 0.831 222 A HN 0.515 nan 8.150 nan 0.000 0.444 223 E N -0.080 120.095 120.200 -0.042 0.000 2.160 223 E HA -0.253 4.096 4.350 -0.000 0.000 0.195 223 E C 1.979 178.517 176.600 -0.102 0.000 0.991 223 E CA 1.230 57.558 56.400 -0.121 0.000 0.810 223 E CB -0.438 29.220 29.700 -0.070 0.000 0.742 223 E HN 0.624 nan 8.360 nan 0.000 0.466 224 R N 0.729 121.265 120.500 0.061 0.000 2.152 224 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 224 R C 1.330 177.710 176.300 0.132 0.000 1.117 224 R CA 1.516 57.741 56.100 0.209 0.000 0.981 224 R CB -0.093 30.425 30.300 0.365 0.000 0.870 224 R HN 0.326 nan 8.270 nan 0.000 0.451 225 D N 0.338 120.771 120.400 0.054 0.000 2.348 225 D HA -0.049 4.591 4.640 -0.000 0.000 0.211 225 D C 0.546 176.832 176.300 -0.023 0.000 0.998 225 D CA 0.630 54.649 54.000 0.032 0.000 0.873 225 D CB 0.150 40.966 40.800 0.027 0.000 0.925 225 D HN 0.350 nan 8.370 nan 0.000 0.524 226 E N -0.026 120.098 120.200 -0.126 0.000 2.320 226 E HA 0.042 4.391 4.350 -0.000 0.000 0.189 226 E C -0.554 175.886 176.600 -0.266 0.000 1.100 226 E CA 0.012 56.276 56.400 -0.227 0.000 1.009 226 E CB 0.192 29.693 29.700 -0.332 0.000 1.145 226 E HN 0.164 nan 8.360 nan 0.000 0.454 227 Y N 0.171 120.489 120.300 0.029 0.000 2.534 227 Y HA 0.341 4.890 4.550 -0.000 0.000 0.345 227 Y C 0.146 176.035 175.900 -0.019 0.000 1.031 227 Y CA -1.659 56.450 58.100 0.015 0.000 1.022 227 Y CB 1.512 40.017 38.460 0.075 0.000 1.292 227 Y HN -0.113 nan 8.280 nan 0.000 0.459 228 E N 1.852 122.135 120.200 0.138 0.000 2.299 228 E HA 0.701 5.051 4.350 -0.000 0.000 0.260 228 E C -1.523 175.061 176.600 -0.027 0.000 0.944 228 E CA -1.212 55.199 56.400 0.018 0.000 0.815 228 E CB 3.097 32.770 29.700 -0.044 0.000 1.252 228 E HN 0.430 nan 8.360 nan 0.000 0.418 229 L N 2.117 123.315 121.223 -0.042 0.000 2.439 229 L HA 0.290 4.630 4.340 -0.000 0.000 0.270 229 L C -1.555 175.285 176.870 -0.050 0.000 0.972 229 L CA -0.937 53.878 54.840 -0.041 0.000 0.836 229 L CB 1.069 43.129 42.059 0.002 0.000 1.255 229 L HN 0.343 nan 8.230 nan 0.000 0.404 230 L N 4.123 125.307 121.223 -0.065 0.000 2.360 230 L HA 0.241 4.581 4.340 -0.000 0.000 0.276 230 L C -0.191 176.671 176.870 -0.013 0.000 1.121 230 L CA 0.106 54.917 54.840 -0.049 0.000 0.845 230 L CB 0.439 42.475 42.059 -0.038 0.000 1.143 230 L HN 0.671 nan 8.230 nan 0.000 0.452 231 c N 5.069 123.658 118.600 -0.018 0.000 2.376 231 c HA 0.338 4.908 4.570 -0.000 0.000 0.335 231 c C -0.672 173.403 174.090 -0.025 0.000 1.229 231 c CA -1.255 55.059 56.329 -0.025 0.000 1.867 231 c CB 1.325 43.811 42.510 -0.040 0.000 2.319 231 c HN 0.608 nan 8.230 nan 0.000 0.515 232 P HA -0.206 nan 4.420 nan 0.000 0.220 232 P C 0.817 178.106 177.300 -0.018 0.000 1.155 232 P CA 1.776 64.857 63.100 -0.032 0.000 0.880 232 P CB -0.056 31.604 31.700 -0.066 0.000 0.790 233 D N -1.799 118.583 120.400 -0.030 0.000 2.504 233 D HA -0.062 4.578 4.640 -0.000 0.000 0.243 233 D C -0.000 176.301 176.300 0.002 0.000 1.203 233 D CA -0.303 53.689 54.000 -0.014 0.000 0.847 233 D CB -1.639 39.144 40.800 -0.029 0.000 0.973 233 D HN 0.035 nan 8.370 nan 0.000 0.490 234 N N 0.088 118.797 118.700 0.014 0.000 2.716 234 N HA -0.141 4.599 4.740 -0.000 0.000 0.250 234 N C -0.935 174.581 175.510 0.009 0.000 1.033 234 N CA 1.072 54.138 53.050 0.027 0.000 0.727 234 N CB -1.097 37.423 38.487 0.055 0.000 0.950 234 N HN 0.400 nan 8.380 nan 0.000 0.541 235 T N -0.055 114.493 114.554 -0.009 0.000 2.829 235 T HA 0.321 4.670 4.350 -0.000 0.000 0.280 235 T C 0.819 175.499 174.700 -0.033 0.000 0.999 235 T CA -0.666 61.422 62.100 -0.019 0.000 0.983 235 T CB 2.390 71.246 68.868 -0.021 0.000 0.968 235 T HN 0.118 nan 8.240 nan 0.000 0.446 236 R N 2.051 122.525 120.500 -0.044 0.000 4.390 236 R HA 0.182 4.522 4.340 -0.000 0.000 0.229 236 R C -0.196 176.080 176.300 -0.041 0.000 1.674 236 R CA -0.285 55.777 56.100 -0.064 0.000 1.526 236 R CB -0.377 29.863 30.300 -0.100 0.000 1.418 236 R HN 0.468 nan 8.270 nan 0.000 0.790 237 K N 1.981 122.364 120.400 -0.028 0.000 2.326 237 K HA 0.153 4.473 4.320 -0.000 0.000 0.275 237 K C -2.299 174.298 176.600 -0.005 0.000 1.018 237 K CA -1.617 54.661 56.287 -0.015 0.000 0.962 237 K CB 0.562 33.054 32.500 -0.013 0.000 0.953 237 K HN 0.167 nan 8.250 nan 0.000 0.475 238 P HA -0.120 nan 4.420 nan 0.000 0.270 238 P C 1.062 178.367 177.300 0.008 0.000 1.223 238 P CA -0.288 62.815 63.100 0.005 0.000 0.785 238 P CB 0.502 32.209 31.700 0.011 0.000 0.923 239 V N 0.154 120.045 119.914 -0.037 0.000 2.317 239 V HA -0.346 3.774 4.120 -0.000 0.000 0.251 239 V C 1.405 177.507 176.094 0.014 0.000 1.065 239 V CA 2.598 64.841 62.300 -0.095 0.000 1.049 239 V CB -2.009 29.589 31.823 -0.375 0.000 0.651 239 V HN 0.527 nan 8.190 nan 0.000 0.450 240 D N 0.444 120.834 120.400 -0.016 0.000 2.221 240 D HA -0.176 4.464 4.640 -0.000 0.000 0.204 240 D C 1.641 177.993 176.300 0.086 0.000 0.982 240 D CA 1.151 55.223 54.000 0.120 0.000 0.857 240 D CB -0.506 40.373 40.800 0.131 0.000 0.934 240 D HN 0.414 nan 8.370 nan 0.000 0.475 241 K N 0.388 120.814 120.400 0.043 0.000 2.437 241 K HA 0.118 4.438 4.320 -0.000 0.000 0.198 241 K C 1.176 177.750 176.600 -0.042 0.000 1.024 241 K CA -0.282 55.987 56.287 -0.030 0.000 1.148 241 K CB -0.918 31.574 32.500 -0.013 0.000 0.860 241 K HN 0.465 nan 8.250 nan 0.000 0.515 242 F N 0.830 120.807 119.950 0.045 0.000 2.184 242 F HA -0.187 4.340 4.527 -0.000 0.000 0.301 242 F C 1.690 177.623 175.800 0.222 0.000 1.076 242 F CA 1.083 59.143 58.000 0.101 0.000 1.295 242 F CB -0.271 38.777 39.000 0.080 0.000 1.026 242 F HN -0.157 nan 8.300 nan 0.000 0.494 243 K N 0.964 120.979 120.400 -0.643 0.000 2.160 243 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 243 K C 1.418 178.075 176.600 0.096 0.000 1.047 243 K CA 1.921 58.082 56.287 -0.211 0.000 0.930 243 K CB -0.555 31.762 32.500 -0.305 0.000 0.720 243 K HN 0.515 nan 8.250 nan 0.000 0.450 244 D N -0.936 119.443 120.400 -0.035 0.000 2.369 244 D HA -0.057 4.582 4.640 -0.000 0.000 0.231 244 D C 1.106 177.313 176.300 -0.155 0.000 0.967 244 D CA 0.313 54.248 54.000 -0.108 0.000 0.905 244 D CB -0.346 40.402 40.800 -0.087 0.000 1.044 244 D HN 0.096 nan 8.370 nan 0.000 0.487 245 c N 3.714 122.295 118.600 -0.031 0.000 2.420 245 c HA -0.007 4.562 4.570 -0.000 0.000 0.373 245 c C 0.644 174.777 174.090 0.071 0.000 1.356 245 c CA -0.361 55.969 56.329 0.001 0.000 1.531 245 c CB -2.591 39.946 42.510 0.044 0.000 1.613 245 c HN 0.228 nan 8.230 nan 0.000 0.597 246 H N -0.532 118.553 119.070 0.026 0.000 2.458 246 H HA 0.298 4.854 4.556 -0.000 0.000 0.330 246 H C 0.613 175.933 175.328 -0.013 0.000 1.111 246 H CA -0.844 55.230 56.048 0.045 0.000 1.245 246 H CB 0.643 30.442 29.762 0.062 0.000 1.456 246 H HN 0.195 nan 8.280 nan 0.000 0.488 247 L N 2.199 123.505 121.223 0.139 0.000 1.913 247 L HA 0.052 4.391 4.340 -0.000 0.000 0.217 247 L C 1.321 178.247 176.870 0.094 0.000 1.086 247 L CA 1.475 56.358 54.840 0.071 0.000 0.772 247 L CB -0.769 41.340 42.059 0.084 0.000 0.887 247 L HN 0.661 nan 8.230 nan 0.000 0.432 248 A N -0.831 122.067 122.820 0.129 0.000 2.309 248 A HA 0.610 4.929 4.320 -0.000 0.000 0.317 248 A C -0.206 177.455 177.584 0.129 0.000 1.134 248 A CA -0.556 51.547 52.037 0.109 0.000 0.866 248 A CB 1.537 20.567 19.000 0.050 0.000 1.329 248 A HN 0.264 nan 8.150 nan 0.000 0.477 249 R N 0.000 120.548 120.500 0.080 0.000 2.786 249 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 249 R CA 0.000 56.159 56.100 0.098 0.000 0.921 249 R CB 0.000 30.352 30.300 0.086 0.000 0.687 249 R HN 0.000 nan 8.270 nan 0.000 0.535