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_A DATA FIRST_RESID 106 DATA SEQUENCE GSVIKQGYLE KKSKDHSFFG SEWQKRWCVV SRGLFYYYAN EKSKQPKGTF DATA SEQUENCE LIKGYSVRMA PHLRRDSKKE SCFELTSQDR RTYEFTATSP AEARDWVDQI DATA SEQUENCE SFLLKDLS 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 3.959 3.960 -0.001 0.000 0.244 106 G C 0.000 174.907 174.900 0.012 0.000 0.946 106 G CA 0.000 45.105 45.100 0.008 0.000 0.502 107 S N -1.021 114.691 115.700 0.021 0.000 2.478 107 S HA 0.180 4.650 4.470 -0.001 0.000 0.222 107 S C 0.948 175.565 174.600 0.027 0.000 1.008 107 S CA 0.224 58.442 58.200 0.030 0.000 0.928 107 S CB 0.208 63.433 63.200 0.042 0.000 0.781 107 S HN 0.473 nan 8.310 nan 0.000 0.518 108 V N 3.747 123.671 119.914 0.016 0.000 2.455 108 V HA 0.137 4.256 4.120 -0.001 0.000 0.273 108 V C 0.970 177.029 176.094 -0.059 0.000 1.045 108 V CA -0.045 62.244 62.300 -0.020 0.000 0.976 108 V CB 0.668 32.480 31.823 -0.019 0.000 0.993 108 V HN 0.288 nan 8.190 nan 0.000 0.475 109 I N 3.283 123.801 120.570 -0.087 0.000 2.494 109 I HA 0.203 4.373 4.170 -0.001 0.000 0.250 109 I C 0.893 176.881 176.117 -0.216 0.000 1.112 109 I CA 1.101 62.335 61.300 -0.111 0.000 1.438 109 I CB -0.355 37.609 38.000 -0.060 0.000 1.111 109 I HN 0.617 nan 8.210 nan 0.000 0.431 110 K N 0.998 121.218 120.400 -0.300 0.000 2.562 110 K HA 0.400 4.720 4.320 -0.001 0.000 0.267 110 K C -1.538 174.746 176.600 -0.526 0.000 0.938 110 K CA -0.545 55.432 56.287 -0.516 0.000 0.840 110 K CB 2.008 34.000 32.500 -0.847 0.000 1.390 110 K HN 0.157 nan 8.250 nan 0.000 0.428 111 Q N 1.636 121.120 119.800 -0.527 0.000 2.435 111 Q HA 0.789 5.128 4.340 -0.001 0.000 0.282 111 Q C -0.843 174.767 176.000 -0.651 0.000 1.020 111 Q CA -1.080 54.421 55.803 -0.504 0.000 0.820 111 Q CB 2.471 30.996 28.738 -0.355 0.000 1.436 111 Q HN 0.789 nan 8.270 nan 0.000 0.395 112 G N 0.338 108.504 108.800 -1.058 0.000 2.320 112 G HA2 0.197 4.156 3.960 -0.001 0.000 0.297 112 G HA3 0.197 4.156 3.960 -0.001 0.000 0.297 112 G C -2.044 172.362 174.900 -0.822 0.000 1.344 112 G CA -1.015 43.351 45.100 -1.223 0.000 0.851 112 G HN 0.479 nan 8.290 nan 0.000 0.567 113 Y N -0.279 119.905 120.300 -0.193 0.000 2.359 113 Y HA 0.636 5.185 4.550 -0.002 0.000 0.330 113 Y C 0.993 176.907 175.900 0.024 0.000 1.143 113 Y CA -0.055 58.084 58.100 0.065 0.000 1.318 113 Y CB 1.051 39.653 38.460 0.237 0.000 1.234 113 Y HN 0.359 nan 8.280 nan 0.000 0.522 114 L N 2.580 123.919 121.223 0.193 0.000 2.376 114 L HA 0.418 4.757 4.340 -0.001 0.000 0.258 114 L C -0.803 176.179 176.870 0.187 0.000 1.013 114 L CA -1.133 53.757 54.840 0.084 0.000 0.822 114 L CB 2.363 44.336 42.059 -0.143 0.000 1.388 114 L HN 0.530 nan 8.230 nan 0.000 0.413 115 E N 1.882 122.175 120.200 0.155 0.000 2.259 115 E HA 0.224 4.573 4.350 -0.001 0.000 0.281 115 E C -0.884 175.936 176.600 0.365 0.000 1.027 115 E CA -0.407 56.134 56.400 0.235 0.000 0.838 115 E CB 1.857 31.653 29.700 0.160 0.000 1.066 115 E HN 0.236 nan 8.360 nan 0.000 0.401 116 K N 3.214 123.790 120.400 0.293 0.000 2.206 116 K HA 0.177 4.496 4.320 -0.001 0.000 0.264 116 K C -0.617 175.904 176.600 -0.132 0.000 0.967 116 K CA -0.732 55.574 56.287 0.031 0.000 0.844 116 K CB 1.122 33.590 32.500 -0.053 0.000 1.099 116 K HN 0.231 nan 8.250 nan 0.000 0.441 117 K N 2.125 122.186 120.400 -0.564 0.000 2.378 117 K HA 0.032 4.351 4.320 -0.001 0.000 0.288 117 K C -1.016 175.274 176.600 -0.517 0.000 1.057 117 K CA 0.108 55.859 56.287 -0.893 0.000 0.971 117 K CB 0.618 32.354 32.500 -1.274 0.000 0.975 117 K HN 0.467 nan 8.250 nan 0.000 0.475 118 S N 4.383 119.860 115.700 -0.372 0.000 2.605 118 S HA 0.309 4.778 4.470 -0.001 0.000 0.308 118 S C -1.091 173.372 174.600 -0.228 0.000 1.113 118 S CA -1.004 57.063 58.200 -0.222 0.000 1.049 118 S CB 0.611 63.760 63.200 -0.086 0.000 1.001 118 S HN 0.583 nan 8.310 nan 0.000 0.480 119 K N 3.017 123.251 120.400 -0.276 0.000 2.412 119 K HA 0.099 4.418 4.320 -0.001 0.000 0.281 119 K C 0.629 177.043 176.600 -0.310 0.000 1.027 119 K CA -0.132 55.926 56.287 -0.381 0.000 0.989 119 K CB 0.492 32.595 32.500 -0.663 0.000 0.935 119 K HN 0.725 nan 8.250 nan 0.000 0.475 120 D N 2.216 122.492 120.400 -0.208 0.000 2.347 120 D HA -0.144 4.495 4.640 -0.001 0.000 0.213 120 D C -0.054 176.215 176.300 -0.052 0.000 0.985 120 D CA 0.403 54.358 54.000 -0.076 0.000 0.879 120 D CB -0.083 40.729 40.800 0.020 0.000 0.919 120 D HN 0.583 nan 8.370 nan 0.000 0.526 121 H N -0.837 118.183 119.070 -0.084 0.000 2.655 121 H HA -0.167 4.388 4.556 -0.002 0.000 0.313 121 H C 0.061 175.274 175.328 -0.191 0.000 1.141 121 H CA 1.050 57.031 56.048 -0.112 0.000 1.138 121 H CB -1.760 27.952 29.762 -0.085 0.000 1.446 121 H HN 0.378 nan 8.280 nan 0.000 0.415 122 S N -1.864 113.723 115.700 -0.189 0.000 3.576 122 S HA 0.419 4.888 4.470 -0.001 0.000 0.321 122 S C 0.624 174.933 174.600 -0.485 0.000 1.174 122 S CA -0.213 57.688 58.200 -0.498 0.000 1.102 122 S CB 0.074 62.938 63.200 -0.560 0.000 1.467 122 S HN -0.060 nan 8.310 nan 0.000 0.701 123 F N 1.056 120.861 119.950 -0.242 0.000 2.407 123 F HA 0.330 4.855 4.527 -0.002 0.000 0.299 123 F C 1.406 176.846 175.800 -0.600 0.000 1.097 123 F CA 0.601 58.280 58.000 -0.535 0.000 1.422 123 F CB -0.347 38.089 39.000 -0.940 0.000 1.067 123 F HN 0.289 nan 8.300 nan 0.000 0.539 124 F N -0.840 119.166 119.950 0.092 0.000 2.706 124 F HA 0.495 5.021 4.527 -0.002 0.000 0.308 124 F C 1.713 177.497 175.800 -0.027 0.000 1.095 124 F CA 0.234 58.262 58.000 0.048 0.000 1.244 124 F CB -0.195 38.838 39.000 0.056 0.000 1.063 124 F HN 0.065 nan 8.300 nan 0.000 0.582 125 G N 0.506 109.341 108.800 0.057 0.000 2.509 125 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.259 125 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.259 125 G C -0.200 174.650 174.900 -0.083 0.000 1.169 125 G CA -0.253 44.819 45.100 -0.047 0.000 0.953 125 G HN 0.168 nan 8.290 nan 0.000 0.563 126 S N 1.889 117.510 115.700 -0.133 0.000 2.525 126 S HA 0.649 5.118 4.470 -0.001 0.000 0.278 126 S C -0.310 174.165 174.600 -0.209 0.000 1.234 126 S CA -0.443 57.628 58.200 -0.215 0.000 1.058 126 S CB 1.541 64.566 63.200 -0.292 0.000 0.983 126 S HN 0.584 nan 8.310 nan 0.000 0.495 127 E N 0.795 120.857 120.200 -0.230 0.000 2.393 127 E HA 0.228 4.577 4.350 -0.001 0.000 0.273 127 E C -1.276 175.163 176.600 -0.269 0.000 0.918 127 E CA -0.712 55.567 56.400 -0.202 0.000 0.773 127 E CB 0.979 30.641 29.700 -0.064 0.000 1.275 127 E HN 0.604 nan 8.360 nan 0.000 0.451 128 W N 1.962 123.222 121.300 -0.068 0.000 2.381 128 W HA 0.118 4.777 4.660 -0.002 0.000 0.321 128 W C 0.690 177.187 176.519 -0.037 0.000 1.407 128 W CA 0.088 57.393 57.345 -0.066 0.000 1.274 128 W CB 0.513 29.936 29.460 -0.062 0.000 1.310 128 W HN -0.023 nan 8.180 nan 0.000 0.551 129 Q N 2.968 122.889 119.800 0.202 0.000 2.331 129 Q HA 0.211 4.551 4.340 -0.001 0.000 0.272 129 Q C -0.700 175.408 176.000 0.180 0.000 1.062 129 Q CA -1.360 54.533 55.803 0.150 0.000 0.806 129 Q CB 2.681 31.480 28.738 0.103 0.000 1.312 129 Q HN 0.430 nan 8.270 nan 0.000 0.431 130 K N 2.548 123.041 120.400 0.155 0.000 2.412 130 K HA 0.124 4.443 4.320 -0.001 0.000 0.281 130 K C -0.670 176.103 176.600 0.289 0.000 1.027 130 K CA 0.192 56.583 56.287 0.174 0.000 0.989 130 K CB 0.545 33.074 32.500 0.047 0.000 0.935 130 K HN 0.409 nan 8.250 nan 0.000 0.475 131 R N 4.078 124.823 120.500 0.408 0.000 2.604 131 R HA 0.153 4.493 4.340 -0.001 0.000 0.281 131 R C -1.134 175.524 176.300 0.598 0.000 1.020 131 R CA -0.653 55.747 56.100 0.500 0.000 0.899 131 R CB 1.100 31.652 30.300 0.420 0.000 1.205 131 R HN 0.791 nan 8.270 nan 0.000 0.450 132 W N 4.522 126.042 121.300 0.368 0.000 2.388 132 W HA 0.269 4.931 4.660 0.002 0.000 0.308 132 W C -1.147 175.456 176.519 0.140 0.000 1.263 132 W CA -0.278 57.072 57.345 0.009 0.000 1.286 132 W CB 0.881 30.220 29.460 -0.202 0.000 1.294 132 W HN 0.349 nan 8.180 nan 0.000 0.493 133 C N 5.753 124.804 119.300 -0.415 0.000 2.411 133 C HA 0.666 5.125 4.460 -0.001 0.000 0.330 133 C C 0.095 174.698 174.990 -0.645 0.000 1.224 133 C CA -0.554 58.221 59.018 -0.405 0.000 1.770 133 C CB 1.119 28.594 27.740 -0.442 0.000 2.297 133 C HN 0.361 nan 8.230 nan 0.000 0.507 134 V N 3.198 122.617 119.914 -0.825 0.000 2.577 134 V HA 0.574 4.693 4.120 -0.001 0.000 0.303 134 V C -0.520 175.012 176.094 -0.936 0.000 1.042 134 V CA -0.509 61.303 62.300 -0.814 0.000 0.872 134 V CB 1.653 32.838 31.823 -1.063 0.000 0.998 134 V HN 0.652 nan 8.190 nan 0.000 0.423 135 V N 4.471 124.066 119.914 -0.531 0.000 2.378 135 V HA 0.688 4.807 4.120 -0.001 0.000 0.288 135 V C 0.072 176.076 176.094 -0.149 0.000 1.016 135 V CA 0.321 62.428 62.300 -0.321 0.000 0.840 135 V CB 1.937 33.724 31.823 -0.060 0.000 0.994 135 V HN 0.997 nan 8.190 nan 0.000 0.431 136 S N 5.583 121.256 115.700 -0.045 0.000 2.747 136 S HA 0.600 5.069 4.470 -0.001 0.000 0.300 136 S C -0.225 174.397 174.600 0.037 0.000 1.121 136 S CA -0.867 57.350 58.200 0.028 0.000 0.995 136 S CB 1.200 64.470 63.200 0.116 0.000 1.113 136 S HN 0.795 nan 8.310 nan 0.000 0.547 137 R N 0.838 121.362 120.500 0.040 0.000 2.486 137 R HA 0.200 4.539 4.340 -0.001 0.000 0.303 137 R C 1.344 177.669 176.300 0.043 0.000 0.958 137 R CA 1.025 57.149 56.100 0.040 0.000 1.077 137 R CB -0.583 29.737 30.300 0.033 0.000 0.921 137 R HN 1.044 nan 8.270 nan 0.000 0.406 138 G N 1.972 110.801 108.800 0.049 0.000 2.196 138 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.268 138 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.268 138 G C -0.261 174.670 174.900 0.051 0.000 0.975 138 G CA 0.483 45.617 45.100 0.056 0.000 0.648 138 G HN 0.481 nan 8.290 nan 0.000 0.538 139 L N -0.963 120.282 121.223 0.036 0.000 2.493 139 L HA 0.843 5.182 4.340 -0.001 0.000 0.265 139 L C -1.282 175.584 176.870 -0.006 0.000 0.954 139 L CA -1.290 53.556 54.840 0.010 0.000 0.844 139 L CB 1.694 43.782 42.059 0.048 0.000 1.302 139 L HN 0.144 nan 8.230 nan 0.000 0.405 140 F N 5.437 125.146 119.950 -0.402 0.000 2.495 140 F HA 0.752 5.279 4.527 -0.001 0.000 0.327 140 F C -1.184 174.470 175.800 -0.243 0.000 1.103 140 F CA -0.306 57.400 58.000 -0.489 0.000 0.949 140 F CB 1.313 39.629 39.000 -1.141 0.000 1.142 140 F HN 0.541 nan 8.300 nan 0.000 0.457 141 Y N 3.665 123.820 120.300 -0.242 0.000 2.597 141 Y HA 0.741 5.290 4.550 -0.002 0.000 0.340 141 Y C -1.962 173.937 175.900 -0.002 0.000 1.097 141 Y CA -1.805 56.244 58.100 -0.084 0.000 1.037 141 Y CB 1.296 39.635 38.460 -0.202 0.000 1.305 141 Y HN 0.616 nan 8.280 nan 0.000 0.463 142 Y N -1.139 119.160 120.300 -0.002 0.000 2.581 142 Y HA 0.806 5.355 4.550 -0.001 0.000 0.337 142 Y C -2.372 173.520 175.900 -0.013 0.000 1.108 142 Y CA -2.069 56.066 58.100 0.058 0.000 1.033 142 Y CB 1.294 39.912 38.460 0.264 0.000 1.318 142 Y HN 0.677 nan 8.280 nan 0.000 0.459 143 Y N 0.138 120.673 120.300 0.392 0.000 2.576 143 Y HA 0.683 5.232 4.550 -0.001 0.000 0.346 143 Y C 1.054 177.173 175.900 0.364 0.000 1.018 143 Y CA -0.901 57.383 58.100 0.307 0.000 1.050 143 Y CB 2.200 40.820 38.460 0.266 0.000 1.280 143 Y HN 0.909 nan 8.280 nan 0.000 0.474 144 A N 1.099 124.191 122.820 0.453 0.000 1.908 144 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 144 A C 0.751 178.591 177.584 0.426 0.000 1.181 144 A CA 1.963 54.224 52.037 0.375 0.000 0.627 144 A CB -0.333 18.823 19.000 0.259 0.000 0.818 144 A HN 0.718 nan 8.150 nan 0.000 0.445 145 N N -2.069 116.861 118.700 0.384 0.000 2.416 145 N HA 0.077 4.816 4.740 -0.001 0.000 0.276 145 N C 0.190 175.741 175.510 0.070 0.000 1.261 145 N CA -0.362 52.896 53.050 0.346 0.000 0.790 145 N CB 1.331 39.927 38.487 0.182 0.000 1.554 145 N HN 0.139 nan 8.380 nan 0.000 0.481 146 E N 0.702 120.774 120.200 -0.214 0.000 2.204 146 E HA -0.103 4.246 4.350 -0.001 0.000 0.195 146 E C 0.129 176.334 176.600 -0.658 0.000 0.990 146 E CA 1.200 57.028 56.400 -0.953 0.000 0.821 146 E CB 0.323 29.093 29.700 -1.551 0.000 0.750 146 E HN 0.374 nan 8.360 nan 0.000 0.477 147 K N 0.645 120.841 120.400 -0.340 0.000 2.387 147 K HA 0.168 4.487 4.320 -0.001 0.000 0.198 147 K C 0.347 176.863 176.600 -0.140 0.000 1.022 147 K CA -0.079 56.065 56.287 -0.238 0.000 1.128 147 K CB 0.595 33.006 32.500 -0.149 0.000 0.853 147 K HN -0.100 nan 8.250 nan 0.000 0.523 148 S N 1.482 117.125 115.700 -0.095 0.000 2.563 148 S HA 0.037 4.506 4.470 -0.001 0.000 0.284 148 S C 1.316 175.952 174.600 0.060 0.000 1.331 148 S CA 0.181 58.409 58.200 0.048 0.000 1.047 148 S CB 0.957 64.288 63.200 0.218 0.000 0.859 148 S HN 0.168 nan 8.310 nan 0.000 0.514 149 K N 0.857 121.320 120.400 0.104 0.000 2.155 149 K HA 0.026 4.345 4.320 -0.001 0.000 0.203 149 K C 0.530 177.235 176.600 0.175 0.000 1.052 149 K CA 0.959 57.305 56.287 0.099 0.000 0.948 149 K CB 0.110 32.651 32.500 0.068 0.000 0.728 149 K HN 0.579 nan 8.250 nan 0.000 0.448 150 Q N -0.210 119.733 119.800 0.238 0.000 2.421 150 Q HA 0.323 4.662 4.340 -0.001 0.000 0.280 150 Q C -2.733 173.376 176.000 0.183 0.000 1.085 150 Q CA -2.290 53.632 55.803 0.198 0.000 0.807 150 Q CB 2.416 31.207 28.738 0.090 0.000 1.405 150 Q HN -0.116 nan 8.270 nan 0.000 0.419 151 P HA 0.091 nan 4.420 nan 0.000 0.274 151 P C 0.111 177.267 177.300 -0.241 0.000 1.237 151 P CA -0.353 62.434 63.100 -0.521 0.000 0.793 151 P CB 0.854 32.193 31.700 -0.601 0.000 0.977 152 K N 0.387 120.633 120.400 -0.256 0.000 2.228 152 K HA 0.173 4.492 4.320 -0.001 0.000 0.202 152 K C 1.085 177.502 176.600 -0.306 0.000 1.051 152 K CA 0.723 56.923 56.287 -0.146 0.000 0.960 152 K CB -0.318 32.244 32.500 0.103 0.000 0.743 152 K HN 0.739 nan 8.250 nan 0.000 0.458 153 G N 0.139 108.496 108.800 -0.737 0.000 2.632 153 G HA2 0.367 4.326 3.960 -0.001 0.000 0.292 153 G HA3 0.367 4.326 3.960 -0.001 0.000 0.292 153 G C -1.375 173.299 174.900 -0.377 0.000 1.465 153 G CA -0.489 44.309 45.100 -0.503 0.000 0.824 153 G HN -0.005 nan 8.290 nan 0.000 0.509 154 T N -1.628 112.946 114.554 0.032 0.000 2.916 154 T HA 0.843 5.193 4.350 -0.001 0.000 0.305 154 T C -0.949 173.949 174.700 0.330 0.000 1.119 154 T CA -0.834 61.344 62.100 0.129 0.000 1.008 154 T CB 1.681 70.549 68.868 0.000 0.000 1.129 154 T HN 1.788 nan 8.240 nan 0.000 0.480 155 F N 0.175 120.219 119.950 0.156 0.000 2.641 155 F HA 0.720 5.246 4.527 -0.001 0.000 0.308 155 F C -1.719 174.168 175.800 0.144 0.000 1.105 155 F CA -1.774 56.310 58.000 0.141 0.000 0.964 155 F CB 1.062 40.143 39.000 0.135 0.000 1.294 155 F HN 0.594 nan 8.300 nan 0.000 0.442 156 L N 3.993 125.385 121.223 0.282 0.000 2.367 156 L HA 0.315 4.655 4.340 -0.001 0.000 0.275 156 L C 1.553 178.634 176.870 0.352 0.000 1.129 156 L CA -0.544 54.421 54.840 0.209 0.000 0.839 156 L CB 1.304 43.480 42.059 0.196 0.000 1.133 156 L HN 0.920 nan 8.230 nan 0.000 0.453 157 I N -0.287 120.421 120.570 0.230 0.000 3.059 157 I HA 0.038 4.207 4.170 -0.001 0.000 0.270 157 I C 1.192 177.560 176.117 0.417 0.000 1.238 157 I CA 0.096 61.593 61.300 0.328 0.000 1.478 157 I CB -0.169 37.933 38.000 0.170 0.000 1.097 157 I HN 0.551 nan 8.210 nan 0.000 0.455 158 K N 2.292 122.859 120.400 0.279 0.000 2.451 158 K HA 0.229 4.548 4.320 -0.001 0.000 0.280 158 K C 1.057 177.785 176.600 0.212 0.000 1.020 158 K CA 1.163 57.573 56.287 0.204 0.000 1.008 158 K CB 0.275 32.853 32.500 0.130 0.000 0.917 158 K HN 0.541 nan 8.250 nan 0.000 0.478 159 G N 2.760 111.648 108.800 0.146 0.000 2.232 159 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.226 159 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.226 159 G C -0.475 174.405 174.900 -0.034 0.000 0.996 159 G CA -0.119 45.005 45.100 0.039 0.000 0.626 159 G HN 0.597 nan 8.290 nan 0.000 0.509 160 Y N 1.619 121.999 120.300 0.132 0.000 2.300 160 Y HA 0.629 5.178 4.550 -0.001 0.000 0.328 160 Y C 1.020 176.995 175.900 0.125 0.000 1.270 160 Y CA 0.390 58.576 58.100 0.144 0.000 1.352 160 Y CB 1.569 40.159 38.460 0.216 0.000 1.286 160 Y HN 0.130 nan 8.280 nan 0.000 0.536 161 S N 0.849 116.715 115.700 0.278 0.000 2.607 161 S HA 0.695 5.164 4.470 -0.001 0.000 0.303 161 S C -1.436 173.324 174.600 0.267 0.000 1.086 161 S CA -0.782 57.547 58.200 0.215 0.000 0.995 161 S CB 2.014 65.298 63.200 0.140 0.000 1.084 161 S HN 0.403 nan 8.310 nan 0.000 0.507 162 V N 2.170 122.221 119.914 0.228 0.000 2.760 162 V HA 0.855 4.974 4.120 -0.001 0.000 0.309 162 V C -0.909 175.313 176.094 0.213 0.000 1.077 162 V CA -0.475 61.980 62.300 0.259 0.000 0.910 162 V CB 1.936 33.917 31.823 0.263 0.000 1.008 162 V HN 0.929 nan 8.190 nan 0.000 0.424 163 R N 5.139 125.789 120.500 0.249 0.000 2.690 163 R HA 0.529 4.869 4.340 -0.001 0.000 0.269 163 R C -1.258 175.194 176.300 0.254 0.000 1.037 163 R CA -0.834 55.387 56.100 0.201 0.000 0.877 163 R CB 1.546 31.945 30.300 0.165 0.000 1.255 163 R HN 0.657 nan 8.270 nan 0.000 0.467 164 M N 1.607 121.327 119.600 0.200 0.000 2.248 164 M HA 0.300 4.779 4.480 -0.001 0.000 0.337 164 M C -0.120 176.300 176.300 0.201 0.000 1.121 164 M CA 0.301 55.730 55.300 0.215 0.000 1.155 164 M CB 0.923 33.609 32.600 0.143 0.000 1.514 164 M HN 0.718 nan 8.290 nan 0.000 0.452 165 A N 4.500 127.432 122.820 0.186 0.000 3.300 165 A HA 0.505 4.824 4.320 -0.001 0.000 0.300 165 A C -1.928 175.692 177.584 0.061 0.000 1.099 165 A CA -0.803 51.339 52.037 0.176 0.000 0.846 165 A CB 0.253 19.353 19.000 0.167 0.000 1.255 165 A HN 0.548 nan 8.150 nan 0.000 0.519 166 P HA -0.197 nan 4.420 nan 0.000 0.226 166 P C 1.224 178.536 177.300 0.021 0.000 1.153 166 P CA 1.307 64.431 63.100 0.039 0.000 0.777 166 P CB -0.327 31.409 31.700 0.060 0.000 0.794 167 H N 0.090 119.190 119.070 0.050 0.000 2.541 167 H HA -0.024 4.531 4.556 -0.001 0.000 0.289 167 H C 1.516 176.881 175.328 0.062 0.000 1.054 167 H CA 0.593 56.668 56.048 0.045 0.000 1.250 167 H CB -1.075 28.708 29.762 0.035 0.000 1.369 167 H HN 0.171 nan 8.280 nan 0.000 0.578 168 L N 0.597 121.503 121.223 -0.528 0.000 2.376 168 L HA 0.010 4.349 4.340 -0.001 0.000 0.219 168 L C 1.247 178.149 176.870 0.054 0.000 1.133 168 L CA 0.698 55.361 54.840 -0.295 0.000 0.816 168 L CB 0.003 41.986 42.059 -0.127 0.000 0.933 168 L HN 0.327 nan 8.230 nan 0.000 0.449 169 R N -1.873 118.642 120.500 0.025 0.000 2.734 169 R HA 0.429 4.768 4.340 -0.001 0.000 0.271 169 R C -0.302 176.014 176.300 0.025 0.000 1.021 169 R CA -0.844 55.302 56.100 0.076 0.000 0.893 169 R CB 1.183 31.529 30.300 0.076 0.000 1.244 169 R HN -0.275 nan 8.270 nan 0.000 0.464 170 R N -0.180 120.340 120.500 0.034 0.000 2.335 170 R HA 0.089 4.428 4.340 -0.001 0.000 0.210 170 R C -0.184 176.118 176.300 0.003 0.000 0.892 170 R CA 0.522 56.635 56.100 0.022 0.000 1.048 170 R CB 0.072 30.392 30.300 0.032 0.000 1.067 170 R HN 0.714 nan 8.270 nan 0.000 0.524 171 D N -0.494 119.899 120.400 -0.013 0.000 2.440 171 D HA -0.029 4.610 4.640 -0.001 0.000 0.269 171 D C 0.865 177.139 176.300 -0.042 0.000 1.249 171 D CA -0.157 53.826 54.000 -0.028 0.000 1.055 171 D CB 0.389 41.167 40.800 -0.037 0.000 1.104 171 D HN -0.057 nan 8.370 nan 0.000 0.561 172 S N -1.462 114.212 115.700 -0.043 0.000 2.555 172 S HA -0.087 4.383 4.470 -0.001 0.000 0.230 172 S C 1.182 175.747 174.600 -0.059 0.000 0.978 172 S CA 0.293 58.469 58.200 -0.039 0.000 0.934 172 S CB -0.443 62.739 63.200 -0.030 0.000 0.766 172 S HN 0.476 nan 8.310 nan 0.000 0.533 173 K N 1.776 122.118 120.400 -0.097 0.000 2.487 173 K HA 0.073 4.392 4.320 -0.001 0.000 0.192 173 K C 1.914 178.431 176.600 -0.138 0.000 1.027 173 K CA 0.493 56.700 56.287 -0.132 0.000 1.054 173 K CB -0.031 32.342 32.500 -0.212 0.000 0.824 173 K HN 0.673 nan 8.250 nan 0.000 0.510 174 K N 0.941 121.280 120.400 -0.102 0.000 2.211 174 K HA -0.187 4.132 4.320 -0.001 0.000 0.204 174 K C 0.754 177.332 176.600 -0.037 0.000 1.047 174 K CA 1.578 57.819 56.287 -0.076 0.000 0.935 174 K CB 0.004 32.481 32.500 -0.038 0.000 0.728 174 K HN 0.011 nan 8.250 nan 0.000 0.452 175 E N 0.760 120.947 120.200 -0.022 0.000 2.511 175 E HA 0.010 4.360 4.350 -0.001 0.000 0.196 175 E C 0.674 177.288 176.600 0.023 0.000 1.066 175 E CA 0.579 56.983 56.400 0.008 0.000 0.871 175 E CB 0.440 30.145 29.700 0.009 0.000 0.863 175 E HN 0.265 nan 8.360 nan 0.000 0.520 176 S N -0.501 115.201 115.700 0.003 0.000 2.578 176 S HA 0.148 4.618 4.470 -0.001 0.000 0.231 176 S C 0.077 174.724 174.600 0.079 0.000 0.994 176 S CA -0.448 57.775 58.200 0.040 0.000 0.956 176 S CB 0.251 63.448 63.200 -0.004 0.000 0.870 176 S HN 0.238 nan 8.310 nan 0.000 0.494 177 C N 2.965 122.289 119.300 0.040 0.000 2.401 177 C HA 0.790 5.249 4.460 -0.001 0.000 0.365 177 C C -0.053 175.065 174.990 0.214 0.000 1.250 177 C CA -0.942 58.094 59.018 0.030 0.000 2.131 177 C CB -0.921 26.784 27.740 -0.058 0.000 2.445 177 C HN 0.611 nan 8.230 nan 0.000 0.550 178 F N 0.793 120.800 119.950 0.096 0.000 2.643 178 F HA 0.805 5.331 4.527 -0.002 0.000 0.314 178 F C -0.770 175.147 175.800 0.195 0.000 1.096 178 F CA -0.934 57.150 58.000 0.140 0.000 0.953 178 F CB 1.199 40.284 39.000 0.142 0.000 1.345 178 F HN 0.643 nan 8.300 nan 0.000 0.468 179 E N 1.967 122.341 120.200 0.290 0.000 2.367 179 E HA 0.652 5.001 4.350 -0.001 0.000 0.273 179 E C -2.117 174.670 176.600 0.312 0.000 0.903 179 E CA -1.091 55.415 56.400 0.176 0.000 0.764 179 E CB 2.954 32.739 29.700 0.141 0.000 1.252 179 E HN 0.812 nan 8.360 nan 0.000 0.446 180 L N 2.263 123.649 121.223 0.273 0.000 2.298 180 L HA 0.440 4.779 4.340 -0.001 0.000 0.284 180 L C -0.464 176.646 176.870 0.400 0.000 1.013 180 L CA -0.451 54.596 54.840 0.345 0.000 0.824 180 L CB 1.824 44.019 42.059 0.227 0.000 1.221 180 L HN 0.781 nan 8.230 nan 0.000 0.418 181 T N -0.587 114.206 114.554 0.397 0.000 2.912 181 T HA 0.697 5.046 4.350 -0.001 0.000 0.288 181 T C -0.432 174.298 174.700 0.051 0.000 1.030 181 T CA -0.782 61.454 62.100 0.226 0.000 1.020 181 T CB 2.126 71.061 68.868 0.112 0.000 1.056 181 T HN 0.405 nan 8.240 nan 0.000 0.480 182 S N 0.572 116.170 115.700 -0.170 0.000 2.549 182 S HA 0.353 4.822 4.470 -0.001 0.000 0.280 182 S C 0.284 174.769 174.600 -0.191 0.000 1.109 182 S CA -0.642 57.334 58.200 -0.374 0.000 0.905 182 S CB 2.094 64.797 63.200 -0.829 0.000 1.081 182 S HN 0.756 nan 8.310 nan 0.000 0.477 183 Q N 1.073 120.783 119.800 -0.151 0.000 2.389 183 Q HA 0.094 4.433 4.340 -0.001 0.000 0.204 183 Q C 0.900 176.843 176.000 -0.095 0.000 0.944 183 Q CA 1.381 57.126 55.803 -0.097 0.000 0.908 183 Q CB 0.189 28.885 28.738 -0.069 0.000 1.002 183 Q HN 0.784 nan 8.270 nan 0.000 0.493 184 D N -0.954 119.374 120.400 -0.120 0.000 2.431 184 D HA 0.081 4.720 4.640 -0.001 0.000 0.227 184 D C 0.563 176.811 176.300 -0.087 0.000 1.030 184 D CA 0.218 54.164 54.000 -0.090 0.000 0.897 184 D CB 0.490 41.247 40.800 -0.071 0.000 1.058 184 D HN 0.008 nan 8.370 nan 0.000 0.500 185 R N 0.455 120.878 120.500 -0.128 0.000 2.960 185 R HA 0.456 4.795 4.340 -0.001 0.000 0.249 185 R C 0.071 176.313 176.300 -0.097 0.000 1.192 185 R CA -0.925 55.131 56.100 -0.074 0.000 1.035 185 R CB 1.750 32.051 30.300 0.003 0.000 1.234 185 R HN -0.022 nan 8.270 nan 0.000 0.493 186 R N -0.204 120.233 120.500 -0.104 0.000 2.679 186 R HA 0.192 4.531 4.340 -0.001 0.000 0.269 186 R C -0.435 175.695 176.300 -0.284 0.000 1.076 186 R CA -0.366 55.591 56.100 -0.238 0.000 1.160 186 R CB 0.411 30.501 30.300 -0.349 0.000 1.054 186 R HN 0.686 nan 8.270 nan 0.000 0.507 187 T N -0.587 113.779 114.554 -0.313 0.000 2.899 187 T HA 0.303 4.652 4.350 -0.001 0.000 0.284 187 T C -0.697 173.632 174.700 -0.619 0.000 1.004 187 T CA -0.500 61.460 62.100 -0.233 0.000 1.043 187 T CB 0.605 69.396 68.868 -0.129 0.000 1.013 187 T HN 0.527 nan 8.240 nan 0.000 0.518 188 Y N 0.079 120.200 120.300 -0.298 0.000 2.350 188 Y HA 0.501 5.050 4.550 -0.001 0.000 0.338 188 Y C 0.336 175.814 175.900 -0.703 0.000 0.961 188 Y CA -0.926 56.820 58.100 -0.590 0.000 1.100 188 Y CB 2.011 40.103 38.460 -0.614 0.000 1.179 188 Y HN 0.723 nan 8.280 nan 0.000 0.454 189 E N 3.660 123.366 120.200 -0.823 0.000 2.210 189 E HA 0.580 4.930 4.350 -0.001 0.000 0.266 189 E C -1.609 174.501 176.600 -0.818 0.000 0.883 189 E CA -0.686 55.340 56.400 -0.624 0.000 0.761 189 E CB 2.034 31.487 29.700 -0.412 0.000 1.156 189 E HN 0.405 nan 8.360 nan 0.000 0.412 190 F N 0.328 120.130 119.950 -0.246 0.000 2.588 190 F HA 0.438 4.963 4.527 -0.002 0.000 0.310 190 F C -0.052 175.542 175.800 -0.344 0.000 1.082 190 F CA -0.790 56.993 58.000 -0.361 0.000 0.929 190 F CB 2.535 40.869 39.000 -1.111 0.000 1.254 190 F HN 0.156 nan 8.300 nan 0.000 0.455 191 T N 1.905 116.400 114.554 -0.098 0.000 2.809 191 T HA 0.711 5.060 4.350 -0.001 0.000 0.284 191 T C -0.195 174.469 174.700 -0.059 0.000 0.992 191 T CA -0.602 61.351 62.100 -0.245 0.000 0.957 191 T CB 1.493 69.967 68.868 -0.657 0.000 0.942 191 T HN 0.736 nan 8.240 nan 0.000 0.439 192 A N 2.085 124.939 122.820 0.058 0.000 2.240 192 A HA 0.637 4.956 4.320 -0.001 0.000 0.292 192 A C 1.791 179.408 177.584 0.056 0.000 1.121 192 A CA -0.055 52.049 52.037 0.111 0.000 0.851 192 A CB -0.070 19.068 19.000 0.231 0.000 1.167 192 A HN 0.890 nan 8.150 nan 0.000 0.503 193 T N -2.120 112.486 114.554 0.087 0.000 2.995 193 T HA 0.173 4.522 4.350 -0.001 0.000 0.269 193 T C 0.644 175.366 174.700 0.037 0.000 1.091 193 T CA 1.196 63.328 62.100 0.052 0.000 1.128 193 T CB -0.641 68.269 68.868 0.071 0.000 0.891 193 T HN 1.643 nan 8.240 nan 0.000 0.492 194 S N -0.467 115.267 115.700 0.056 0.000 2.596 194 S HA 0.555 5.024 4.470 -0.001 0.000 0.270 194 S C -2.859 171.774 174.600 0.055 0.000 1.155 194 S CA -1.333 56.892 58.200 0.041 0.000 0.827 194 S CB 1.710 64.932 63.200 0.036 0.000 1.130 194 S HN -0.140 nan 8.310 nan 0.000 0.467 195 P HA -0.021 nan 4.420 nan 0.000 0.215 195 P C 1.636 178.960 177.300 0.041 0.000 1.153 195 P CA 2.199 65.325 63.100 0.044 0.000 0.853 195 P CB -0.195 31.523 31.700 0.029 0.000 0.788 196 A N -0.137 122.700 122.820 0.029 0.000 1.902 196 A HA -0.258 4.062 4.320 -0.001 0.000 0.217 196 A C 2.344 179.940 177.584 0.020 0.000 1.181 196 A CA 1.814 53.860 52.037 0.014 0.000 0.623 196 A CB -1.300 17.703 19.000 0.005 0.000 0.818 196 A HN 0.198 nan 8.150 nan 0.000 0.443 197 E N -0.232 120.002 120.200 0.056 0.000 2.047 197 E HA -0.109 4.241 4.350 -0.001 0.000 0.191 197 E C 2.207 178.914 176.600 0.178 0.000 0.987 197 E CA 0.941 57.403 56.400 0.103 0.000 0.799 197 E CB -0.240 29.551 29.700 0.153 0.000 0.752 197 E HN 0.531 nan 8.360 nan 0.000 0.449 198 A N 1.447 124.364 122.820 0.162 0.000 1.883 198 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 198 A C 2.171 179.718 177.584 -0.063 0.000 1.186 198 A CA 1.498 53.603 52.037 0.114 0.000 0.624 198 A CB -0.521 18.596 19.000 0.196 0.000 0.822 198 A HN 0.179 nan 8.150 nan 0.000 0.444 199 R N -0.840 119.653 120.500 -0.012 0.000 2.105 199 R HA -0.181 4.158 4.340 -0.001 0.000 0.239 199 R C 1.928 178.181 176.300 -0.078 0.000 1.135 199 R CA 1.665 57.742 56.100 -0.040 0.000 0.967 199 R CB -0.399 29.893 30.300 -0.014 0.000 0.861 199 R HN 0.676 nan 8.270 nan 0.000 0.442 200 D N -0.575 119.774 120.400 -0.086 0.000 2.117 200 D HA -0.162 4.477 4.640 -0.001 0.000 0.198 200 D C 1.544 177.717 176.300 -0.211 0.000 0.982 200 D CA 1.033 54.939 54.000 -0.157 0.000 0.828 200 D CB -0.039 40.641 40.800 -0.200 0.000 0.967 200 D HN 0.169 nan 8.370 nan 0.000 0.464 201 W N 0.160 121.266 121.300 -0.323 0.000 2.335 201 W HA -0.162 4.497 4.660 -0.002 0.000 0.311 201 W C 2.541 178.803 176.519 -0.427 0.000 1.213 201 W CA 0.787 57.873 57.345 -0.432 0.000 1.274 201 W CB -0.765 28.253 29.460 -0.737 0.000 1.148 201 W HN -0.134 nan 8.180 nan 0.000 0.498 202 V N 0.400 120.155 119.914 -0.266 0.000 2.332 202 V HA -0.320 3.799 4.120 -0.001 0.000 0.248 202 V C 1.822 177.904 176.094 -0.020 0.000 1.055 202 V CA 2.238 64.456 62.300 -0.137 0.000 1.038 202 V CB -0.875 30.891 31.823 -0.096 0.000 0.651 202 V HN 0.087 nan 8.190 nan 0.000 0.450 203 D N -0.653 119.721 120.400 -0.044 0.000 2.097 203 D HA -0.173 4.466 4.640 -0.001 0.000 0.195 203 D C 2.300 178.605 176.300 0.008 0.000 0.989 203 D CA 1.253 55.242 54.000 -0.017 0.000 0.827 203 D CB -0.208 40.555 40.800 -0.062 0.000 0.966 203 D HN 0.379 nan 8.370 nan 0.000 0.456 204 Q N 0.029 119.801 119.800 -0.046 0.000 2.079 204 Q HA 0.030 4.369 4.340 -0.001 0.000 0.200 204 Q C 2.303 178.357 176.000 0.089 0.000 0.974 204 Q CA 0.661 56.446 55.803 -0.030 0.000 0.840 204 Q CB -0.106 28.533 28.738 -0.165 0.000 0.898 204 Q HN 0.330 nan 8.270 nan 0.000 0.430 205 I N -0.508 120.125 120.570 0.105 0.000 2.252 205 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 205 I C 2.054 178.269 176.117 0.164 0.000 1.102 205 I CA 0.902 62.303 61.300 0.167 0.000 1.385 205 I CB -0.230 37.905 38.000 0.224 0.000 1.064 205 I HN 0.087 nan 8.210 nan 0.000 0.414 206 S N 0.690 116.479 115.700 0.149 0.000 2.370 206 S HA -0.216 4.253 4.470 -0.001 0.000 0.226 206 S C 1.904 176.605 174.600 0.168 0.000 1.033 206 S CA 1.461 59.749 58.200 0.146 0.000 1.011 206 S CB -0.478 62.798 63.200 0.125 0.000 0.852 206 S HN 0.395 nan 8.310 nan 0.000 0.457 207 F N 2.242 122.206 119.950 0.023 0.000 2.161 207 F HA -0.056 4.469 4.527 -0.002 0.000 0.300 207 F C 1.725 177.539 175.800 0.024 0.000 1.089 207 F CA 1.073 59.082 58.000 0.014 0.000 1.282 207 F CB -0.361 38.634 39.000 -0.008 0.000 1.010 207 F HN 0.116 nan 8.300 nan 0.000 0.485 208 L N -0.738 120.537 121.223 0.087 0.000 2.072 208 L HA -0.196 4.143 4.340 -0.001 0.000 0.205 208 L C 2.408 179.270 176.870 -0.013 0.000 1.079 208 L CA 0.985 55.824 54.840 -0.002 0.000 0.752 208 L CB -0.786 41.322 42.059 0.081 0.000 0.906 208 L HN 0.150 nan 8.230 nan 0.000 0.436 209 L N -0.367 120.885 121.223 0.048 0.000 2.156 209 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 209 L C 2.499 179.382 176.870 0.022 0.000 1.095 209 L CA 1.125 56.007 54.840 0.070 0.000 0.770 209 L CB -0.284 41.848 42.059 0.122 0.000 0.914 209 L HN 0.196 nan 8.230 nan 0.000 0.439 210 K N -0.324 120.065 120.400 -0.019 0.000 2.103 210 K HA -0.116 4.203 4.320 -0.001 0.000 0.204 210 K C 1.717 178.265 176.600 -0.087 0.000 1.052 210 K CA 0.982 57.245 56.287 -0.040 0.000 0.945 210 K CB 0.004 32.479 32.500 -0.042 0.000 0.722 210 K HN 0.145 nan 8.250 nan 0.000 0.443 211 D N 0.866 121.166 120.400 -0.167 0.000 2.144 211 D HA -0.131 4.508 4.640 -0.001 0.000 0.199 211 D C 1.800 178.054 176.300 -0.077 0.000 0.984 211 D CA 1.009 54.912 54.000 -0.162 0.000 0.834 211 D CB 0.039 40.690 40.800 -0.249 0.000 0.955 211 D HN 0.121 nan 8.370 nan 0.000 0.465 212 L N 0.327 121.524 121.223 -0.043 0.000 2.156 212 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 212 L C 1.450 178.324 176.870 0.007 0.000 1.095 212 L CA 0.388 55.226 54.840 -0.002 0.000 0.770 212 L CB -0.070 42.009 42.059 0.033 0.000 0.914 212 L HN -0.152 nan 8.230 nan 0.000 0.439 213 S N 0.000 115.703 115.700 0.006 0.000 2.498 213 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 213 S CA 0.000 58.206 58.200 0.011 0.000 1.107 213 S CB 0.000 63.209 63.200 0.015 0.000 0.593 213 S HN 0.000 nan 8.310 nan 0.000 0.517