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 1u5d_1_B DATA FIRST_RESID 106 DATA SEQUENCE GSVIKQGYLE KKSKDHSFFG SEWQKRWCVV SRGLFYYYAN EKSKQPKGTF DATA SEQUENCE LIKGYSVRMA PHLRRDSKKE SCFELTSQDR RTYEFTATSP AEARDWVDQI DATA SEQUENCE SFLLKDL 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 106 G C 0.000 174.894 174.900 -0.009 0.000 0.946 106 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 107 S N -1.212 114.492 115.700 0.005 0.000 2.496 107 S HA 0.082 4.552 4.470 0.000 0.000 0.224 107 S C 1.151 175.755 174.600 0.006 0.000 0.996 107 S CA 0.250 58.459 58.200 0.015 0.000 0.927 107 S CB 0.054 63.275 63.200 0.035 0.000 0.774 107 S HN 0.517 nan 8.310 nan 0.000 0.524 108 V N 3.603 123.513 119.914 -0.008 0.000 2.470 108 V HA 0.114 4.234 4.120 0.000 0.000 0.276 108 V C 1.076 177.109 176.094 -0.101 0.000 1.040 108 V CA 0.013 62.282 62.300 -0.051 0.000 1.008 108 V CB 0.625 32.416 31.823 -0.053 0.000 0.990 108 V HN 0.309 nan 8.190 nan 0.000 0.477 109 I N 3.305 123.796 120.570 -0.132 0.000 2.494 109 I HA 0.192 4.363 4.170 0.000 0.000 0.250 109 I C 0.925 176.872 176.117 -0.282 0.000 1.112 109 I CA 1.120 62.320 61.300 -0.168 0.000 1.438 109 I CB -0.232 37.696 38.000 -0.120 0.000 1.111 109 I HN 0.603 nan 8.210 nan 0.000 0.431 110 K N 0.884 121.054 120.400 -0.383 0.000 2.562 110 K HA 0.378 4.698 4.320 0.000 0.000 0.267 110 K C -1.459 174.757 176.600 -0.640 0.000 0.938 110 K CA -0.538 55.376 56.287 -0.622 0.000 0.840 110 K CB 2.152 34.028 32.500 -1.040 0.000 1.390 110 K HN 0.142 nan 8.250 nan 0.000 0.428 111 Q N 1.434 120.873 119.800 -0.602 0.000 2.482 111 Q HA 0.802 5.143 4.340 0.000 0.000 0.286 111 Q C -0.902 174.697 176.000 -0.669 0.000 1.007 111 Q CA -1.092 54.380 55.803 -0.551 0.000 0.801 111 Q CB 2.485 30.985 28.738 -0.396 0.000 1.455 111 Q HN 0.766 nan 8.270 nan 0.000 0.398 112 G N 0.222 108.356 108.800 -1.109 0.000 2.339 112 G HA2 0.196 4.157 3.960 0.000 0.000 0.302 112 G HA3 0.196 4.157 3.960 0.000 0.000 0.302 112 G C -2.002 172.423 174.900 -0.793 0.000 1.425 112 G CA -1.030 43.418 45.100 -1.086 0.000 0.899 112 G HN 0.468 nan 8.290 nan 0.000 0.619 113 Y N -0.324 119.851 120.300 -0.208 0.000 2.425 113 Y HA 0.589 5.140 4.550 0.001 0.000 0.331 113 Y C 1.114 177.014 175.900 -0.000 0.000 1.157 113 Y CA 0.182 58.311 58.100 0.048 0.000 1.372 113 Y CB 0.887 39.480 38.460 0.223 0.000 1.253 113 Y HN 0.385 nan 8.280 nan 0.000 0.536 114 L N 2.682 123.992 121.223 0.146 0.000 2.376 114 L HA 0.442 4.782 4.340 0.000 0.000 0.258 114 L C -0.781 176.198 176.870 0.183 0.000 1.013 114 L CA -1.090 53.774 54.840 0.041 0.000 0.822 114 L CB 2.471 44.386 42.059 -0.240 0.000 1.388 114 L HN 0.535 nan 8.230 nan 0.000 0.413 115 E N 1.564 121.867 120.200 0.172 0.000 2.249 115 E HA 0.314 4.665 4.350 0.000 0.000 0.280 115 E C -0.994 175.853 176.600 0.413 0.000 1.016 115 E CA -0.554 56.009 56.400 0.272 0.000 0.830 115 E CB 2.186 32.010 29.700 0.208 0.000 1.081 115 E HN 0.247 nan 8.360 nan 0.000 0.395 116 K N 2.705 123.299 120.400 0.324 0.000 2.221 116 K HA 0.219 4.539 4.320 0.000 0.000 0.258 116 K C -0.786 175.753 176.600 -0.101 0.000 0.944 116 K CA -0.751 55.570 56.287 0.057 0.000 0.823 116 K CB 1.249 33.703 32.500 -0.077 0.000 1.113 116 K HN 0.234 nan 8.250 nan 0.000 0.431 117 K N 2.605 122.714 120.400 -0.484 0.000 2.339 117 K HA 0.078 4.399 4.320 0.000 0.000 0.286 117 K C -0.233 176.056 176.600 -0.518 0.000 1.050 117 K CA -0.309 55.454 56.287 -0.874 0.000 0.956 117 K CB 0.741 32.512 32.500 -1.214 0.000 0.990 117 K HN 0.779 nan 8.250 nan 0.000 0.475 118 S N 3.388 118.849 115.700 -0.398 0.000 2.624 118 S HA 0.107 4.578 4.470 0.000 0.000 0.263 118 S C 0.024 174.445 174.600 -0.300 0.000 1.287 118 S CA -0.707 57.342 58.200 -0.250 0.000 0.990 118 S CB 0.811 63.935 63.200 -0.127 0.000 0.950 118 S HN 0.669 nan 8.310 nan 0.000 0.561 119 K N 0.497 120.738 120.400 -0.265 0.000 2.527 119 K HA -0.067 4.253 4.320 0.000 0.000 0.278 119 K C -0.087 176.211 176.600 -0.503 0.000 0.981 119 K CA 0.189 56.249 56.287 -0.378 0.000 1.009 119 K CB 0.154 32.432 32.500 -0.370 0.000 0.895 119 K HN 0.660 nan 8.250 nan 0.000 0.493 120 D N 2.282 122.402 120.400 -0.466 0.000 2.389 120 D HA 0.070 4.711 4.640 0.000 0.000 0.247 120 D C -0.659 175.332 176.300 -0.515 0.000 1.128 120 D CA 0.345 54.117 54.000 -0.380 0.000 0.884 120 D CB 0.463 41.104 40.800 -0.265 0.000 1.194 120 D HN 0.460 nan 8.370 nan 0.000 0.441 121 H N 1.314 120.327 119.070 -0.097 0.000 2.985 121 H HA 0.177 4.733 4.556 0.001 0.000 0.360 121 H C 0.862 176.105 175.328 -0.142 0.000 1.221 121 H CA -0.661 55.341 56.048 -0.076 0.000 1.121 121 H CB 1.698 31.449 29.762 -0.019 0.000 1.854 121 H HN 0.267 nan 8.280 nan 0.000 0.551 122 S N 0.758 116.456 115.700 -0.003 0.000 2.383 122 S HA -0.048 4.422 4.470 0.000 0.000 0.229 122 S C 0.044 174.192 174.600 -0.754 0.000 1.030 122 S CA 1.424 59.439 58.200 -0.309 0.000 1.002 122 S CB -0.019 63.091 63.200 -0.149 0.000 0.829 122 S HN 0.281 nan 8.310 nan 0.000 0.467 123 F N -1.083 118.816 119.950 -0.085 0.000 2.561 123 F HA 0.457 4.984 4.527 0.000 0.000 0.313 123 F C 0.047 175.785 175.800 -0.103 0.000 1.126 123 F CA -1.405 56.439 58.000 -0.260 0.000 0.918 123 F CB 0.803 39.495 39.000 -0.513 0.000 1.199 123 F HN -0.012 nan 8.300 nan 0.000 0.444 124 F N 0.044 120.083 119.950 0.148 0.000 3.084 124 F HA -0.237 4.290 4.527 -0.000 0.000 0.286 124 F C 1.066 176.918 175.800 0.087 0.000 0.855 124 F CA 0.093 58.151 58.000 0.096 0.000 1.091 124 F CB -1.423 37.633 39.000 0.094 0.000 1.177 124 F HN 0.653 nan 8.300 nan 0.000 0.542 125 G N -0.801 108.143 108.800 0.240 0.000 2.557 125 G HA2 0.477 4.437 3.960 0.000 0.000 0.302 125 G HA3 0.477 4.437 3.960 0.000 0.000 0.302 125 G C 0.385 175.267 174.900 -0.031 0.000 1.311 125 G CA 0.087 45.268 45.100 0.135 0.000 1.030 125 G HN 0.511 nan 8.290 nan 0.000 0.509 126 S N -0.988 114.613 115.700 -0.166 0.000 3.614 126 S HA -0.157 4.314 4.470 0.000 0.000 0.360 126 S C 0.201 174.584 174.600 -0.361 0.000 1.023 126 S CA 1.364 59.378 58.200 -0.310 0.000 1.114 126 S CB -1.374 61.662 63.200 -0.274 0.000 0.907 126 S HN 0.708 nan 8.310 nan 0.000 0.470 127 E N -0.663 119.381 120.200 -0.260 0.000 2.277 127 E HA 0.315 4.665 4.350 0.000 0.000 0.274 127 E C -0.215 176.210 176.600 -0.292 0.000 1.022 127 E CA -0.602 55.680 56.400 -0.196 0.000 0.853 127 E CB 0.656 30.332 29.700 -0.040 0.000 1.086 127 E HN 0.466 nan 8.360 nan 0.000 0.397 128 W N 2.069 123.356 121.300 -0.022 0.000 2.335 128 W HA 0.194 4.854 4.660 0.000 0.000 0.306 128 W C 0.012 176.530 176.519 -0.002 0.000 1.216 128 W CA -0.324 57.005 57.345 -0.026 0.000 1.237 128 W CB 0.705 30.151 29.460 -0.024 0.000 1.243 128 W HN 0.223 nan 8.180 nan 0.000 0.493 129 Q N 3.086 123.024 119.800 0.230 0.000 2.325 129 Q HA 0.221 4.561 4.340 0.000 0.000 0.270 129 Q C -0.379 175.745 176.000 0.206 0.000 1.020 129 Q CA -1.156 54.749 55.803 0.171 0.000 0.785 129 Q CB 2.423 31.231 28.738 0.117 0.000 1.259 129 Q HN 0.325 nan 8.270 nan 0.000 0.452 130 K N 3.054 123.567 120.400 0.187 0.000 2.412 130 K HA 0.159 4.479 4.320 0.000 0.000 0.281 130 K C -0.653 176.140 176.600 0.321 0.000 1.027 130 K CA 0.068 56.486 56.287 0.218 0.000 0.989 130 K CB 0.522 33.083 32.500 0.103 0.000 0.935 130 K HN 0.445 nan 8.250 nan 0.000 0.475 131 R N 3.750 124.504 120.500 0.423 0.000 2.698 131 R HA 0.181 4.521 4.340 0.000 0.000 0.275 131 R C -1.158 175.468 176.300 0.543 0.000 1.001 131 R CA -0.671 55.725 56.100 0.493 0.000 0.896 131 R CB 1.121 31.660 30.300 0.399 0.000 1.218 131 R HN 0.782 nan 8.270 nan 0.000 0.462 132 W N 4.205 125.669 121.300 0.274 0.000 2.358 132 W HA 0.302 4.962 4.660 0.000 0.000 0.307 132 W C -1.193 175.390 176.519 0.106 0.000 1.203 132 W CA -0.348 56.951 57.345 -0.076 0.000 1.279 132 W CB 0.911 30.204 29.460 -0.278 0.000 1.264 132 W HN 0.348 nan 8.180 nan 0.000 0.474 133 C N 5.718 124.764 119.300 -0.423 0.000 2.411 133 C HA 0.683 5.143 4.460 0.000 0.000 0.330 133 C C 0.150 174.754 174.990 -0.643 0.000 1.224 133 C CA -0.554 58.220 59.018 -0.408 0.000 1.770 133 C CB 1.096 28.568 27.740 -0.448 0.000 2.297 133 C HN 0.366 nan 8.230 nan 0.000 0.507 134 V N 2.970 122.391 119.914 -0.821 0.000 2.638 134 V HA 0.636 4.756 4.120 0.000 0.000 0.306 134 V C -0.545 174.984 176.094 -0.941 0.000 1.052 134 V CA -0.514 61.290 62.300 -0.826 0.000 0.885 134 V CB 1.719 32.872 31.823 -1.117 0.000 0.999 134 V HN 0.668 nan 8.190 nan 0.000 0.424 135 V N 4.114 123.703 119.914 -0.542 0.000 2.487 135 V HA 0.747 4.867 4.120 0.000 0.000 0.298 135 V C -0.074 175.920 176.094 -0.166 0.000 1.028 135 V CA 0.279 62.380 62.300 -0.333 0.000 0.860 135 V CB 2.136 33.913 31.823 -0.077 0.000 0.991 135 V HN 1.000 nan 8.190 nan 0.000 0.427 136 S N 5.224 120.895 115.700 -0.049 0.000 2.726 136 S HA 0.617 5.087 4.470 0.000 0.000 0.308 136 S C -0.375 174.249 174.600 0.040 0.000 1.115 136 S CA -0.887 57.324 58.200 0.019 0.000 0.965 136 S CB 1.446 64.708 63.200 0.103 0.000 1.145 136 S HN 0.802 nan 8.310 nan 0.000 0.532 137 R N 0.807 121.335 120.500 0.047 0.000 2.486 137 R HA 0.261 4.601 4.340 0.000 0.000 0.303 137 R C 1.325 177.663 176.300 0.063 0.000 0.958 137 R CA 1.114 57.251 56.100 0.062 0.000 1.077 137 R CB -0.486 29.851 30.300 0.061 0.000 0.921 137 R HN 1.037 nan 8.270 nan 0.000 0.406 138 G N 1.978 110.822 108.800 0.073 0.000 2.189 138 G HA2 -0.291 3.669 3.960 0.000 0.000 0.267 138 G HA3 -0.291 3.669 3.960 0.000 0.000 0.267 138 G C -0.337 174.603 174.900 0.066 0.000 0.975 138 G CA 0.344 45.489 45.100 0.076 0.000 0.644 138 G HN 0.472 nan 8.290 nan 0.000 0.537 139 L N -0.828 120.425 121.223 0.049 0.000 2.493 139 L HA 0.837 5.177 4.340 0.000 0.000 0.265 139 L C -1.327 175.545 176.870 0.005 0.000 0.954 139 L CA -1.324 53.531 54.840 0.026 0.000 0.844 139 L CB 1.675 43.772 42.059 0.064 0.000 1.302 139 L HN 0.174 nan 8.230 nan 0.000 0.405 140 F N 5.694 125.417 119.950 -0.378 0.000 2.507 140 F HA 0.751 5.278 4.527 0.000 0.000 0.325 140 F C -1.231 174.419 175.800 -0.250 0.000 1.116 140 F CA -0.350 57.357 58.000 -0.490 0.000 0.930 140 F CB 1.291 39.622 39.000 -1.115 0.000 1.146 140 F HN 0.546 nan 8.300 nan 0.000 0.447 141 Y N 3.833 123.989 120.300 -0.239 0.000 2.588 141 Y HA 0.753 5.303 4.550 0.000 0.000 0.343 141 Y C -1.960 173.930 175.900 -0.017 0.000 1.065 141 Y CA -1.793 56.240 58.100 -0.112 0.000 1.038 141 Y CB 1.276 39.608 38.460 -0.214 0.000 1.297 141 Y HN 0.615 nan 8.280 nan 0.000 0.467 142 Y N -1.154 119.163 120.300 0.029 0.000 2.581 142 Y HA 0.797 5.348 4.550 0.000 0.000 0.337 142 Y C -2.333 173.552 175.900 -0.024 0.000 1.108 142 Y CA -2.093 56.051 58.100 0.072 0.000 1.033 142 Y CB 1.240 39.855 38.460 0.257 0.000 1.318 142 Y HN 0.688 nan 8.280 nan 0.000 0.459 143 Y N 0.123 120.662 120.300 0.399 0.000 2.605 143 Y HA 0.684 5.234 4.550 0.000 0.000 0.343 143 Y C 1.111 177.231 175.900 0.366 0.000 1.036 143 Y CA -0.850 57.438 58.100 0.312 0.000 1.065 143 Y CB 2.211 40.834 38.460 0.271 0.000 1.288 143 Y HN 0.903 nan 8.280 nan 0.000 0.481 144 A N 1.524 124.620 122.820 0.460 0.000 1.908 144 A HA -0.140 4.180 4.320 0.000 0.000 0.218 144 A C 0.403 178.242 177.584 0.426 0.000 1.181 144 A CA 2.432 54.696 52.037 0.377 0.000 0.627 144 A CB -0.870 18.290 19.000 0.266 0.000 0.818 144 A HN 0.889 nan 8.150 nan 0.000 0.445 145 N N -3.924 115.007 118.700 0.385 0.000 2.934 145 N HA 0.219 4.959 4.740 0.000 0.000 0.253 145 N C 0.096 175.615 175.510 0.015 0.000 1.466 145 N CA -0.101 53.175 53.050 0.377 0.000 0.858 145 N CB 0.491 39.160 38.487 0.304 0.000 1.459 145 N HN -0.091 nan 8.380 nan 0.000 0.532 146 E N -0.359 119.664 120.200 -0.295 0.000 2.153 146 E HA -0.128 4.223 4.350 0.000 0.000 0.194 146 E C 0.138 176.308 176.600 -0.717 0.000 0.988 146 E CA 1.127 56.875 56.400 -1.085 0.000 0.811 146 E CB 0.110 28.833 29.700 -1.628 0.000 0.746 146 E HN 0.445 nan 8.360 nan 0.000 0.466 147 K N 0.682 120.859 120.400 -0.371 0.000 2.372 147 K HA 0.174 4.494 4.320 0.000 0.000 0.200 147 K C 0.337 176.844 176.600 -0.155 0.000 1.022 147 K CA -0.085 56.048 56.287 -0.255 0.000 1.125 147 K CB 0.623 33.029 32.500 -0.156 0.000 0.855 147 K HN -0.101 nan 8.250 nan 0.000 0.524 148 S N 1.376 117.006 115.700 -0.116 0.000 2.563 148 S HA 0.051 4.521 4.470 0.000 0.000 0.284 148 S C 1.265 175.899 174.600 0.056 0.000 1.331 148 S CA 0.184 58.411 58.200 0.045 0.000 1.047 148 S CB 0.923 64.264 63.200 0.235 0.000 0.859 148 S HN 0.165 nan 8.310 nan 0.000 0.514 149 K N 0.741 121.205 120.400 0.107 0.000 2.228 149 K HA 0.047 4.367 4.320 0.000 0.000 0.202 149 K C 0.711 177.423 176.600 0.187 0.000 1.051 149 K CA 0.778 57.127 56.287 0.102 0.000 0.960 149 K CB 0.162 32.703 32.500 0.068 0.000 0.743 149 K HN 0.489 nan 8.250 nan 0.000 0.458 150 Q N 0.048 120.002 119.800 0.257 0.000 2.359 150 Q HA 0.270 4.611 4.340 0.000 0.000 0.274 150 Q C -2.754 173.331 176.000 0.142 0.000 1.074 150 Q CA -2.599 53.321 55.803 0.195 0.000 0.810 150 Q CB 2.427 31.223 28.738 0.096 0.000 1.342 150 Q HN -0.190 nan 8.270 nan 0.000 0.427 151 P HA 0.059 nan 4.420 nan 0.000 0.271 151 P C -0.188 176.951 177.300 -0.269 0.000 1.218 151 P CA -0.241 62.495 63.100 -0.606 0.000 0.780 151 P CB 0.799 32.124 31.700 -0.626 0.000 0.901 152 K N 0.666 120.918 120.400 -0.247 0.000 2.155 152 K HA 0.109 4.429 4.320 0.000 0.000 0.203 152 K C 1.188 177.632 176.600 -0.260 0.000 1.052 152 K CA 0.951 57.169 56.287 -0.116 0.000 0.948 152 K CB -0.378 32.204 32.500 0.136 0.000 0.728 152 K HN 0.747 nan 8.250 nan 0.000 0.448 153 G N 0.033 108.413 108.800 -0.699 0.000 2.601 153 G HA2 0.367 4.327 3.960 0.000 0.000 0.291 153 G HA3 0.367 4.327 3.960 0.000 0.000 0.291 153 G C -1.375 173.236 174.900 -0.482 0.000 1.456 153 G CA -0.449 44.332 45.100 -0.532 0.000 0.804 153 G HN 0.017 nan 8.290 nan 0.000 0.499 154 T N -1.817 112.706 114.554 -0.052 0.000 2.900 154 T HA 0.848 5.198 4.350 0.000 0.000 0.303 154 T C -0.999 173.889 174.700 0.314 0.000 1.142 154 T CA -0.817 61.334 62.100 0.085 0.000 1.007 154 T CB 1.803 70.659 68.868 -0.021 0.000 1.156 154 T HN 1.807 nan 8.240 nan 0.000 0.490 155 F N 0.240 120.277 119.950 0.144 0.000 2.641 155 F HA 0.723 5.251 4.527 0.001 0.000 0.308 155 F C -1.689 174.192 175.800 0.135 0.000 1.105 155 F CA -1.730 56.349 58.000 0.132 0.000 0.964 155 F CB 1.053 40.127 39.000 0.124 0.000 1.294 155 F HN 0.607 nan 8.300 nan 0.000 0.442 156 L N 4.074 125.469 121.223 0.286 0.000 2.416 156 L HA 0.301 4.642 4.340 0.000 0.000 0.272 156 L C 1.447 178.528 176.870 0.351 0.000 1.161 156 L CA -0.513 54.457 54.840 0.218 0.000 0.845 156 L CB 1.266 43.444 42.059 0.199 0.000 1.119 156 L HN 0.923 nan 8.230 nan 0.000 0.464 157 I N 0.013 120.726 120.570 0.239 0.000 3.578 157 I HA 0.030 4.201 4.170 0.000 0.000 0.295 157 I C 0.908 177.274 176.117 0.415 0.000 1.280 157 I CA -0.327 61.173 61.300 0.333 0.000 1.347 157 I CB -0.317 37.789 38.000 0.177 0.000 1.051 157 I HN 0.563 nan 8.210 nan 0.000 0.460 158 K N 2.077 122.652 120.400 0.293 0.000 2.451 158 K HA 0.361 4.681 4.320 0.000 0.000 0.280 158 K C 0.925 177.653 176.600 0.213 0.000 1.020 158 K CA 0.565 56.978 56.287 0.211 0.000 1.008 158 K CB 0.491 33.076 32.500 0.142 0.000 0.917 158 K HN 0.370 nan 8.250 nan 0.000 0.478 159 G N 1.633 110.516 108.800 0.139 0.000 2.234 159 G HA2 -0.278 3.683 3.960 0.000 0.000 0.235 159 G HA3 -0.278 3.683 3.960 0.000 0.000 0.235 159 G C -0.474 174.407 174.900 -0.032 0.000 0.997 159 G CA -0.107 45.011 45.100 0.031 0.000 0.623 159 G HN 0.642 nan 8.290 nan 0.000 0.514 160 Y N 1.563 121.937 120.300 0.122 0.000 2.316 160 Y HA 0.630 5.180 4.550 0.000 0.000 0.324 160 Y C 0.980 176.950 175.900 0.117 0.000 1.267 160 Y CA 0.360 58.541 58.100 0.135 0.000 1.311 160 Y CB 1.640 40.224 38.460 0.208 0.000 1.267 160 Y HN 0.137 nan 8.280 nan 0.000 0.516 161 S N 0.814 116.679 115.700 0.275 0.000 2.566 161 S HA 0.676 5.146 4.470 0.000 0.000 0.298 161 S C -1.423 173.331 174.600 0.257 0.000 1.083 161 S CA -0.782 57.544 58.200 0.211 0.000 0.978 161 S CB 2.082 65.361 63.200 0.132 0.000 1.073 161 S HN 0.408 nan 8.310 nan 0.000 0.491 162 V N 2.806 122.852 119.914 0.220 0.000 2.823 162 V HA 0.908 5.028 4.120 0.000 0.000 0.312 162 V C -1.537 174.680 176.094 0.205 0.000 1.072 162 V CA -0.723 61.727 62.300 0.251 0.000 0.937 162 V CB 1.789 33.763 31.823 0.251 0.000 1.013 162 V HN 1.020 nan 8.190 nan 0.000 0.430 163 R N 5.177 125.823 120.500 0.243 0.000 2.664 163 R HA 0.465 4.805 4.340 0.000 0.000 0.260 163 R C -1.452 174.996 176.300 0.246 0.000 1.062 163 R CA -0.993 55.224 56.100 0.195 0.000 0.902 163 R CB 1.020 31.411 30.300 0.152 0.000 1.258 163 R HN 0.502 nan 8.270 nan 0.000 0.465 164 M N 1.560 121.275 119.600 0.191 0.000 2.249 164 M HA 0.253 4.734 4.480 0.000 0.000 0.340 164 M C 0.050 176.450 176.300 0.166 0.000 1.166 164 M CA 0.353 55.771 55.300 0.197 0.000 1.115 164 M CB 0.764 33.439 32.600 0.125 0.000 1.606 164 M HN 0.874 nan 8.290 nan 0.000 0.448 165 A N 5.875 128.792 122.820 0.161 0.000 3.007 165 A HA 0.520 4.840 4.320 0.000 0.000 0.314 165 A C -1.938 175.690 177.584 0.073 0.000 1.153 165 A CA -0.818 51.294 52.037 0.125 0.000 0.780 165 A CB 0.457 19.535 19.000 0.131 0.000 1.258 165 A HN 0.587 nan 8.150 nan 0.000 0.460 166 P HA -0.025 nan 4.420 nan 0.000 0.249 166 P C 0.147 177.235 177.300 -0.352 0.000 1.241 166 P CA 0.972 63.983 63.100 -0.147 0.000 0.781 166 P CB -0.207 31.384 31.700 -0.182 0.000 1.088 167 H N -1.121 117.981 119.070 0.053 0.000 2.528 167 H HA 0.286 4.842 4.556 0.000 0.000 0.282 167 H C 1.694 177.061 175.328 0.065 0.000 1.097 167 H CA -0.131 55.946 56.048 0.049 0.000 1.121 167 H CB -0.159 29.624 29.762 0.034 0.000 1.590 167 H HN -0.008 nan 8.280 nan 0.000 0.553 168 L N 0.590 121.899 121.223 0.144 0.000 2.376 168 L HA 0.046 4.387 4.340 0.000 0.000 0.219 168 L C 0.983 178.017 176.870 0.274 0.000 1.133 168 L CA 0.782 55.736 54.840 0.191 0.000 0.816 168 L CB -0.101 42.100 42.059 0.236 0.000 0.933 168 L HN 0.340 nan 8.230 nan 0.000 0.449 169 R N -1.614 118.999 120.500 0.187 0.000 2.766 169 R HA 0.431 4.771 4.340 0.000 0.000 0.270 169 R C -0.128 176.222 176.300 0.083 0.000 1.035 169 R CA -0.910 55.301 56.100 0.185 0.000 0.911 169 R CB 1.118 31.523 30.300 0.175 0.000 1.243 169 R HN -0.246 nan 8.270 nan 0.000 0.460 170 R N -0.311 120.235 120.500 0.076 0.000 2.373 170 R HA 0.088 4.428 4.340 0.000 0.000 0.221 170 R C -0.365 175.946 176.300 0.019 0.000 0.893 170 R CA 0.351 56.482 56.100 0.052 0.000 1.049 170 R CB 0.247 30.586 30.300 0.066 0.000 1.119 170 R HN 0.705 nan 8.270 nan 0.000 0.535 171 D N -0.242 120.158 120.400 0.000 0.000 2.511 171 D HA -0.024 4.616 4.640 0.000 0.000 0.276 171 D C 1.075 177.350 176.300 -0.041 0.000 1.220 171 D CA -0.266 53.723 54.000 -0.018 0.000 1.077 171 D CB 0.211 40.998 40.800 -0.021 0.000 1.126 171 D HN -0.145 nan 8.370 nan 0.000 0.583 172 S N -0.998 114.678 115.700 -0.041 0.000 2.442 172 S HA -0.195 4.276 4.470 0.000 0.000 0.236 172 S C 1.330 175.892 174.600 -0.063 0.000 1.007 172 S CA 0.800 58.975 58.200 -0.043 0.000 0.965 172 S CB -0.467 62.714 63.200 -0.032 0.000 0.773 172 S HN 0.435 nan 8.310 nan 0.000 0.504 173 K N 1.930 122.274 120.400 -0.093 0.000 2.459 173 K HA 0.098 4.419 4.320 0.000 0.000 0.193 173 K C 1.981 178.494 176.600 -0.144 0.000 1.030 173 K CA 0.687 56.896 56.287 -0.129 0.000 1.026 173 K CB -0.068 32.316 32.500 -0.193 0.000 0.809 173 K HN 0.727 nan 8.250 nan 0.000 0.504 174 K N 0.852 121.180 120.400 -0.120 0.000 2.211 174 K HA -0.166 4.154 4.320 0.000 0.000 0.204 174 K C 0.746 177.297 176.600 -0.082 0.000 1.047 174 K CA 1.289 57.510 56.287 -0.110 0.000 0.935 174 K CB 0.014 32.450 32.500 -0.106 0.000 0.728 174 K HN 0.008 nan 8.250 nan 0.000 0.452 175 E N 0.953 121.116 120.200 -0.063 0.000 2.478 175 E HA -0.009 4.341 4.350 0.000 0.000 0.198 175 E C 0.732 177.335 176.600 0.004 0.000 1.046 175 E CA 0.494 56.876 56.400 -0.030 0.000 0.870 175 E CB 0.269 29.954 29.700 -0.024 0.000 0.818 175 E HN 0.325 nan 8.360 nan 0.000 0.527 176 S N -0.010 115.684 115.700 -0.009 0.000 2.568 176 S HA 0.107 4.577 4.470 0.000 0.000 0.232 176 S C 0.419 175.069 174.600 0.084 0.000 0.975 176 S CA -0.373 57.849 58.200 0.037 0.000 0.949 176 S CB 0.218 63.417 63.200 -0.001 0.000 0.829 176 S HN 0.162 nan 8.310 nan 0.000 0.479 177 C N 2.961 122.294 119.300 0.055 0.000 2.350 177 C HA 0.809 5.269 4.460 0.000 0.000 0.348 177 C C -0.040 175.095 174.990 0.241 0.000 1.260 177 C CA -0.996 58.060 59.018 0.062 0.000 1.966 177 C CB -0.926 26.816 27.740 0.003 0.000 2.380 177 C HN 0.616 nan 8.230 nan 0.000 0.535 178 F N 0.890 120.909 119.950 0.115 0.000 2.664 178 F HA 0.842 5.369 4.527 0.001 0.000 0.317 178 F C -0.778 175.138 175.800 0.193 0.000 1.108 178 F CA -0.956 57.129 58.000 0.142 0.000 0.957 178 F CB 1.175 40.259 39.000 0.139 0.000 1.365 178 F HN 0.631 nan 8.300 nan 0.000 0.475 179 E N 1.356 121.733 120.200 0.296 0.000 2.408 179 E HA 0.673 5.024 4.350 0.000 0.000 0.275 179 E C -2.127 174.653 176.600 0.300 0.000 0.935 179 E CA -1.126 55.371 56.400 0.163 0.000 0.775 179 E CB 2.945 32.691 29.700 0.075 0.000 1.277 179 E HN 0.772 nan 8.360 nan 0.000 0.455 180 L N 1.812 123.183 121.223 0.247 0.000 2.325 180 L HA 0.540 4.880 4.340 0.000 0.000 0.281 180 L C -0.442 176.654 176.870 0.376 0.000 1.004 180 L CA -0.438 54.597 54.840 0.325 0.000 0.823 180 L CB 1.908 44.091 42.059 0.207 0.000 1.236 180 L HN 0.845 nan 8.230 nan 0.000 0.415 181 T N -0.739 114.052 114.554 0.395 0.000 2.901 181 T HA 0.718 5.068 4.350 0.000 0.000 0.293 181 T C -0.650 174.062 174.700 0.020 0.000 1.084 181 T CA -0.829 61.399 62.100 0.213 0.000 1.008 181 T CB 2.132 71.046 68.868 0.076 0.000 1.170 181 T HN 0.411 nan 8.240 nan 0.000 0.509 182 S N -0.350 115.221 115.700 -0.214 0.000 2.536 182 S HA 0.309 4.780 4.470 0.000 0.000 0.271 182 S C 0.581 175.048 174.600 -0.222 0.000 1.134 182 S CA -0.595 57.353 58.200 -0.419 0.000 0.897 182 S CB 2.060 64.717 63.200 -0.905 0.000 1.094 182 S HN 0.818 nan 8.310 nan 0.000 0.473 183 Q N 0.917 120.617 119.800 -0.167 0.000 2.291 183 Q HA -0.081 4.259 4.340 0.000 0.000 0.206 183 Q C 0.390 176.326 176.000 -0.107 0.000 0.976 183 Q CA 1.866 57.605 55.803 -0.107 0.000 0.875 183 Q CB 0.071 28.765 28.738 -0.074 0.000 0.927 183 Q HN 0.787 nan 8.270 nan 0.000 0.450 184 D N -2.297 118.021 120.400 -0.136 0.000 2.497 184 D HA 0.075 4.715 4.640 0.000 0.000 0.256 184 D C 0.044 176.281 176.300 -0.104 0.000 1.273 184 D CA -0.094 53.845 54.000 -0.101 0.000 0.812 184 D CB 0.555 41.312 40.800 -0.072 0.000 1.190 184 D HN -0.128 nan 8.370 nan 0.000 0.524 185 R N 0.871 121.276 120.500 -0.158 0.000 2.867 185 R HA 0.505 4.845 4.340 0.000 0.000 0.268 185 R C 0.153 176.383 176.300 -0.116 0.000 1.014 185 R CA -0.755 55.281 56.100 -0.107 0.000 0.946 185 R CB 1.669 31.931 30.300 -0.064 0.000 1.208 185 R HN 0.140 nan 8.270 nan 0.000 0.477 186 R N -0.509 119.928 120.500 -0.104 0.000 2.734 186 R HA 0.175 4.515 4.340 0.000 0.000 0.266 186 R C -0.024 176.123 176.300 -0.254 0.000 1.044 186 R CA -0.213 55.745 56.100 -0.235 0.000 1.128 186 R CB -0.093 29.992 30.300 -0.358 0.000 1.010 186 R HN 0.645 nan 8.270 nan 0.000 0.461 187 T N -0.251 114.119 114.554 -0.307 0.000 2.899 187 T HA 0.237 4.587 4.350 0.000 0.000 0.295 187 T C -0.639 173.701 174.700 -0.599 0.000 1.033 187 T CA -0.440 61.510 62.100 -0.251 0.000 1.084 187 T CB 0.427 69.182 68.868 -0.189 0.000 0.979 187 T HN 0.519 nan 8.240 nan 0.000 0.532 188 Y N 0.220 120.314 120.300 -0.343 0.000 2.331 188 Y HA 0.461 5.011 4.550 0.001 0.000 0.334 188 Y C 0.415 175.861 175.900 -0.757 0.000 0.960 188 Y CA -0.965 56.750 58.100 -0.641 0.000 1.130 188 Y CB 1.837 39.881 38.460 -0.693 0.000 1.164 188 Y HN 0.705 nan 8.280 nan 0.000 0.458 189 E N 3.936 123.669 120.200 -0.779 0.000 2.176 189 E HA 0.531 4.881 4.350 0.000 0.000 0.267 189 E C -1.522 174.667 176.600 -0.685 0.000 0.893 189 E CA -0.653 55.404 56.400 -0.572 0.000 0.761 189 E CB 1.873 31.369 29.700 -0.340 0.000 1.133 189 E HN 0.428 nan 8.360 nan 0.000 0.409 190 F N 0.333 120.137 119.950 -0.244 0.000 2.577 190 F HA 0.415 4.943 4.527 0.001 0.000 0.318 190 F C 0.176 175.775 175.800 -0.334 0.000 1.065 190 F CA -0.802 56.992 58.000 -0.343 0.000 0.929 190 F CB 2.393 40.762 39.000 -1.052 0.000 1.237 190 F HN 0.141 nan 8.300 nan 0.000 0.468 191 T N 1.795 116.277 114.554 -0.119 0.000 2.792 191 T HA 0.696 5.046 4.350 0.000 0.000 0.280 191 T C -0.175 174.477 174.700 -0.080 0.000 0.990 191 T CA -0.615 61.324 62.100 -0.267 0.000 0.960 191 T CB 1.507 69.965 68.868 -0.683 0.000 0.939 191 T HN 0.730 nan 8.240 nan 0.000 0.439 192 A N 2.051 124.894 122.820 0.039 0.000 2.246 192 A HA 0.586 4.907 4.320 0.000 0.000 0.291 192 A C 1.745 179.362 177.584 0.054 0.000 1.103 192 A CA -0.169 51.929 52.037 0.101 0.000 0.844 192 A CB -0.078 19.062 19.000 0.233 0.000 1.136 192 A HN 0.909 nan 8.150 nan 0.000 0.500 193 T N -1.869 112.738 114.554 0.089 0.000 3.035 193 T HA 0.178 4.528 4.350 0.000 0.000 0.268 193 T C 0.636 175.359 174.700 0.039 0.000 1.109 193 T CA 1.097 63.231 62.100 0.057 0.000 1.119 193 T CB -0.688 68.229 68.868 0.081 0.000 0.900 193 T HN 1.711 nan 8.240 nan 0.000 0.503 194 S N -0.573 115.161 115.700 0.056 0.000 2.565 194 S HA 0.516 4.986 4.470 0.000 0.000 0.269 194 S C -2.931 171.700 174.600 0.052 0.000 1.153 194 S CA -1.273 56.950 58.200 0.040 0.000 0.835 194 S CB 1.674 64.895 63.200 0.036 0.000 1.122 194 S HN -0.142 nan 8.310 nan 0.000 0.462 195 P HA -0.008 nan 4.420 nan 0.000 0.216 195 P C 1.623 178.946 177.300 0.038 0.000 1.150 195 P CA 2.168 65.291 63.100 0.038 0.000 0.837 195 P CB -0.186 31.526 31.700 0.020 0.000 0.786 196 A N -0.028 122.808 122.820 0.026 0.000 1.902 196 A HA -0.212 4.108 4.320 0.000 0.000 0.217 196 A C 2.217 179.811 177.584 0.017 0.000 1.181 196 A CA 1.526 53.570 52.037 0.012 0.000 0.623 196 A CB -1.079 17.923 19.000 0.002 0.000 0.818 196 A HN 0.067 nan 8.150 nan 0.000 0.443 197 E N -0.042 120.191 120.200 0.055 0.000 2.072 197 E HA -0.114 4.237 4.350 0.000 0.000 0.191 197 E C 2.375 179.092 176.600 0.195 0.000 0.985 197 E CA 1.213 57.677 56.400 0.106 0.000 0.801 197 E CB -0.614 29.187 29.700 0.167 0.000 0.750 197 E HN 0.563 nan 8.360 nan 0.000 0.452 198 A N 1.530 124.451 122.820 0.169 0.000 1.877 198 A HA -0.196 4.125 4.320 0.000 0.000 0.216 198 A C 2.206 179.756 177.584 -0.057 0.000 1.186 198 A CA 1.496 53.608 52.037 0.125 0.000 0.620 198 A CB -0.498 18.628 19.000 0.210 0.000 0.822 198 A HN 0.113 nan 8.150 nan 0.000 0.443 199 R N -0.759 119.735 120.500 -0.010 0.000 2.103 199 R HA -0.201 4.139 4.340 0.000 0.000 0.242 199 R C 1.986 178.240 176.300 -0.077 0.000 1.142 199 R CA 1.763 57.841 56.100 -0.037 0.000 0.960 199 R CB -0.435 29.857 30.300 -0.014 0.000 0.858 199 R HN 0.656 nan 8.270 nan 0.000 0.439 200 D N -0.575 119.772 120.400 -0.088 0.000 2.117 200 D HA -0.164 4.477 4.640 0.000 0.000 0.198 200 D C 1.592 177.756 176.300 -0.227 0.000 0.982 200 D CA 1.068 54.970 54.000 -0.163 0.000 0.828 200 D CB -0.099 40.575 40.800 -0.209 0.000 0.967 200 D HN 0.179 nan 8.370 nan 0.000 0.464 201 W N 0.110 121.217 121.300 -0.322 0.000 2.338 201 W HA -0.163 4.498 4.660 0.001 0.000 0.304 201 W C 2.552 178.816 176.519 -0.424 0.000 1.212 201 W CA 0.824 57.911 57.345 -0.430 0.000 1.264 201 W CB -0.668 28.339 29.460 -0.755 0.000 1.142 201 W HN -0.120 nan 8.180 nan 0.000 0.512 202 V N 0.084 119.847 119.914 -0.251 0.000 2.358 202 V HA -0.273 3.847 4.120 0.000 0.000 0.246 202 V C 1.828 177.906 176.094 -0.027 0.000 1.047 202 V CA 2.128 64.339 62.300 -0.148 0.000 1.035 202 V CB -0.813 30.941 31.823 -0.115 0.000 0.658 202 V HN 0.048 nan 8.190 nan 0.000 0.452 203 D N -0.509 119.865 120.400 -0.043 0.000 2.097 203 D HA -0.149 4.491 4.640 0.000 0.000 0.195 203 D C 2.388 178.696 176.300 0.013 0.000 0.989 203 D CA 1.071 55.066 54.000 -0.008 0.000 0.827 203 D CB -0.218 40.558 40.800 -0.040 0.000 0.966 203 D HN 0.349 nan 8.370 nan 0.000 0.456 204 Q N 0.236 120.006 119.800 -0.050 0.000 2.050 204 Q HA -0.054 4.286 4.340 0.000 0.000 0.202 204 Q C 2.648 178.689 176.000 0.069 0.000 0.980 204 Q CA 0.653 56.429 55.803 -0.045 0.000 0.840 204 Q CB -0.403 28.232 28.738 -0.172 0.000 0.898 204 Q HN 0.422 nan 8.270 nan 0.000 0.424 205 I N 0.355 120.977 120.570 0.087 0.000 2.315 205 I HA -0.234 3.936 4.170 0.000 0.000 0.248 205 I C 2.570 178.782 176.117 0.159 0.000 1.117 205 I CA 0.940 62.333 61.300 0.155 0.000 1.404 205 I CB -0.300 37.829 38.000 0.215 0.000 1.071 205 I HN 0.127 nan 8.210 nan 0.000 0.419 206 S N 0.731 116.514 115.700 0.138 0.000 2.370 206 S HA -0.257 4.214 4.470 0.000 0.000 0.226 206 S C 2.073 176.751 174.600 0.131 0.000 1.033 206 S CA 1.515 59.790 58.200 0.125 0.000 1.011 206 S CB -0.458 62.804 63.200 0.103 0.000 0.852 206 S HN 0.455 nan 8.310 nan 0.000 0.457 207 F N 1.812 121.774 119.950 0.021 0.000 2.161 207 F HA -0.017 4.510 4.527 0.000 0.000 0.300 207 F C 1.782 177.596 175.800 0.024 0.000 1.089 207 F CA 1.476 59.483 58.000 0.013 0.000 1.282 207 F CB -0.197 38.799 39.000 -0.007 0.000 1.010 207 F HN 0.200 nan 8.300 nan 0.000 0.485 208 L N -0.346 121.010 121.223 0.222 0.000 2.156 208 L HA -0.185 4.155 4.340 0.000 0.000 0.208 208 L C 2.240 179.133 176.870 0.038 0.000 1.095 208 L CA 0.835 55.752 54.840 0.128 0.000 0.770 208 L CB -0.649 41.505 42.059 0.159 0.000 0.914 208 L HN 0.202 nan 8.230 nan 0.000 0.439 209 L N -0.326 120.933 121.223 0.059 0.000 2.376 209 L HA -0.141 4.199 4.340 0.000 0.000 0.219 209 L C 2.429 179.294 176.870 -0.008 0.000 1.133 209 L CA 0.452 55.328 54.840 0.060 0.000 0.816 209 L CB -0.440 41.685 42.059 0.110 0.000 0.933 209 L HN 0.245 nan 8.230 nan 0.000 0.449 210 K N 0.556 120.900 120.400 -0.093 0.000 2.067 210 K HA -0.317 4.004 4.320 0.000 0.000 0.226 210 K C 1.078 177.614 176.600 -0.107 0.000 1.046 210 K CA 2.498 58.686 56.287 -0.165 0.000 0.967 210 K CB -0.051 32.209 32.500 -0.399 0.000 0.749 210 K HN 0.208 nan 8.250 nan 0.000 0.456 211 D N -0.643 119.698 120.400 -0.099 0.000 2.431 211 D HA 0.190 4.830 4.640 0.000 0.000 0.213 211 D C 0.032 176.324 176.300 -0.014 0.000 1.130 211 D CA 0.020 53.986 54.000 -0.056 0.000 0.834 211 D CB 0.357 41.116 40.800 -0.067 0.000 0.985 211 D HN 0.148 nan 8.370 nan 0.000 0.504 212 L N 0.000 121.227 121.223 0.007 0.000 2.949 212 L HA 0.000 4.340 4.340 0.000 0.000 0.249 212 L CA 0.000 54.863 54.840 0.038 0.000 0.813 212 L CB 0.000 42.102 42.059 0.072 0.000 0.961 212 L HN 0.000 nan 8.230 nan 0.000 0.502