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_D 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 3.960 3.960 0.001 0.000 0.244 106 G C 0.000 174.896 174.900 -0.006 0.000 0.946 106 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 107 S N -1.109 114.596 115.700 0.008 0.000 2.489 107 S HA 0.068 4.538 4.470 0.001 0.000 0.228 107 S C 1.168 175.772 174.600 0.007 0.000 0.995 107 S CA 0.266 58.476 58.200 0.016 0.000 0.934 107 S CB 0.083 63.305 63.200 0.036 0.000 0.771 107 S HN 0.526 nan 8.310 nan 0.000 0.522 108 V N 3.412 123.322 119.914 -0.008 0.000 2.488 108 V HA 0.145 4.265 4.120 0.001 0.000 0.277 108 V C 1.064 177.101 176.094 -0.095 0.000 1.046 108 V CA -0.021 62.251 62.300 -0.048 0.000 0.986 108 V CB 0.793 32.587 31.823 -0.047 0.000 0.989 108 V HN 0.303 nan 8.190 nan 0.000 0.475 109 I N 3.130 123.622 120.570 -0.131 0.000 2.628 109 I HA 0.206 4.376 4.170 0.001 0.000 0.255 109 I C 0.900 176.851 176.117 -0.277 0.000 1.119 109 I CA 1.052 62.251 61.300 -0.168 0.000 1.448 109 I CB -0.114 37.809 38.000 -0.128 0.000 1.133 109 I HN 0.591 nan 8.210 nan 0.000 0.438 110 K N 1.176 121.348 120.400 -0.379 0.000 2.542 110 K HA 0.377 4.697 4.320 0.001 0.000 0.259 110 K C -1.467 174.763 176.600 -0.616 0.000 0.932 110 K CA -0.520 55.399 56.287 -0.612 0.000 0.820 110 K CB 2.180 34.067 32.500 -1.021 0.000 1.345 110 K HN 0.138 nan 8.250 nan 0.000 0.432 111 Q N 1.578 121.043 119.800 -0.560 0.000 2.418 111 Q HA 0.815 5.156 4.340 0.001 0.000 0.282 111 Q C -0.787 174.842 176.000 -0.618 0.000 1.044 111 Q CA -1.113 54.379 55.803 -0.517 0.000 0.813 111 Q CB 2.529 31.048 28.738 -0.365 0.000 1.428 111 Q HN 0.760 nan 8.270 nan 0.000 0.402 112 G N 0.237 108.412 108.800 -1.043 0.000 2.320 112 G HA2 0.203 4.164 3.960 0.001 0.000 0.297 112 G HA3 0.203 4.164 3.960 0.001 0.000 0.297 112 G C -2.083 172.333 174.900 -0.807 0.000 1.344 112 G CA -1.010 43.465 45.100 -1.042 0.000 0.851 112 G HN 0.464 nan 8.290 nan 0.000 0.567 113 Y N -0.160 120.061 120.300 -0.132 0.000 2.335 113 Y HA 0.641 5.191 4.550 0.000 0.000 0.331 113 Y C 0.982 176.887 175.900 0.009 0.000 1.094 113 Y CA 0.035 58.176 58.100 0.068 0.000 1.253 113 Y CB 1.072 39.661 38.460 0.216 0.000 1.203 113 Y HN 0.362 nan 8.280 nan 0.000 0.508 114 L N 2.755 124.067 121.223 0.147 0.000 2.350 114 L HA 0.454 4.794 4.340 0.001 0.000 0.260 114 L C -0.743 176.234 176.870 0.178 0.000 1.015 114 L CA -1.136 53.733 54.840 0.047 0.000 0.821 114 L CB 2.363 44.297 42.059 -0.208 0.000 1.370 114 L HN 0.520 nan 8.230 nan 0.000 0.416 115 E N 1.710 122.001 120.200 0.151 0.000 2.259 115 E HA 0.246 4.596 4.350 0.001 0.000 0.281 115 E C -0.895 175.934 176.600 0.382 0.000 1.027 115 E CA -0.458 56.091 56.400 0.248 0.000 0.838 115 E CB 1.861 31.670 29.700 0.182 0.000 1.066 115 E HN 0.230 nan 8.360 nan 0.000 0.401 116 K N 3.100 123.691 120.400 0.318 0.000 2.206 116 K HA 0.191 4.512 4.320 0.001 0.000 0.264 116 K C -0.534 176.042 176.600 -0.040 0.000 0.967 116 K CA -0.660 55.671 56.287 0.073 0.000 0.844 116 K CB 1.024 33.489 32.500 -0.059 0.000 1.099 116 K HN 0.260 nan 8.250 nan 0.000 0.441 117 K N 2.264 122.428 120.400 -0.393 0.000 2.412 117 K HA 0.019 4.340 4.320 0.001 0.000 0.284 117 K C -0.215 176.148 176.600 -0.395 0.000 1.046 117 K CA -0.017 55.866 56.287 -0.673 0.000 0.999 117 K CB 0.531 32.406 32.500 -1.042 0.000 0.941 117 K HN 0.731 nan 8.250 nan 0.000 0.474 118 S N 4.173 119.715 115.700 -0.263 0.000 2.576 118 S HA 0.071 4.542 4.470 0.001 0.000 0.276 118 S C 0.136 174.597 174.600 -0.232 0.000 1.339 118 S CA -0.844 57.281 58.200 -0.126 0.000 1.039 118 S CB 0.802 64.028 63.200 0.044 0.000 0.902 118 S HN 0.609 nan 8.310 nan 0.000 0.516 119 K N 1.225 121.476 120.400 -0.248 0.000 2.393 119 K HA -0.058 4.262 4.320 0.001 0.000 0.264 119 K C -0.207 176.106 176.600 -0.479 0.000 0.979 119 K CA -0.157 55.921 56.287 -0.349 0.000 0.893 119 K CB -0.165 32.150 32.500 -0.309 0.000 0.967 119 K HN 0.674 nan 8.250 nan 0.000 0.521 120 D N 0.421 120.592 120.400 -0.382 0.000 2.472 120 D HA -0.008 4.633 4.640 0.001 0.000 0.237 120 D C -0.572 175.409 176.300 -0.531 0.000 1.141 120 D CA 0.530 54.336 54.000 -0.323 0.000 0.875 120 D CB 0.438 41.116 40.800 -0.203 0.000 1.192 120 D HN 0.400 nan 8.370 nan 0.000 0.450 121 H N 0.622 119.672 119.070 -0.034 0.000 2.834 121 H HA 0.171 4.727 4.556 0.001 0.000 0.369 121 H C 1.092 176.365 175.328 -0.092 0.000 1.174 121 H CA -0.287 55.745 56.048 -0.027 0.000 1.165 121 H CB 1.733 31.525 29.762 0.050 0.000 1.820 121 H HN 0.442 nan 8.280 nan 0.000 0.558 122 S N 0.916 116.582 115.700 -0.056 0.000 2.374 122 S HA -0.173 4.297 4.470 0.001 0.000 0.227 122 S C 1.607 175.949 174.600 -0.431 0.000 1.037 122 S CA 1.496 59.489 58.200 -0.343 0.000 1.024 122 S CB -0.377 62.461 63.200 -0.603 0.000 0.861 122 S HN 0.486 nan 8.310 nan 0.000 0.456 123 F N 0.808 120.697 119.950 -0.100 0.000 2.164 123 F HA 0.388 4.915 4.527 0.001 0.000 0.287 123 F C 0.446 175.831 175.800 -0.693 0.000 1.086 123 F CA 0.014 57.787 58.000 -0.379 0.000 1.249 123 F CB 0.085 38.876 39.000 -0.348 0.000 1.059 123 F HN 0.119 nan 8.300 nan 0.000 0.490 124 F N -0.487 119.580 119.950 0.196 0.000 2.565 124 F HA 0.581 5.109 4.527 0.000 0.000 0.313 124 F C 0.916 176.745 175.800 0.048 0.000 1.091 124 F CA -1.650 56.407 58.000 0.095 0.000 0.915 124 F CB 0.043 39.089 39.000 0.076 0.000 1.208 124 F HN 0.054 nan 8.300 nan 0.000 0.453 125 G N 0.796 109.706 108.800 0.182 0.000 1.908 125 G HA2 -0.005 3.956 3.960 0.001 0.000 0.970 125 G HA3 -0.005 3.956 3.960 0.001 0.000 0.970 125 G C -0.370 174.538 174.900 0.012 0.000 1.140 125 G CA -0.045 45.086 45.100 0.051 0.000 1.253 125 G HN 0.606 nan 8.290 nan 0.000 0.663 126 S N 0.269 115.917 115.700 -0.086 0.000 2.449 126 S HA 0.482 4.953 4.470 0.001 0.000 0.310 126 S C -0.375 174.084 174.600 -0.236 0.000 1.096 126 S CA -0.430 57.666 58.200 -0.174 0.000 1.095 126 S CB 1.856 64.889 63.200 -0.277 0.000 1.007 126 S HN 0.529 nan 8.310 nan 0.000 0.474 127 E N 0.951 121.046 120.200 -0.176 0.000 2.222 127 E HA 0.288 4.638 4.350 0.001 0.000 0.267 127 E C -1.118 175.348 176.600 -0.224 0.000 0.963 127 E CA -0.728 55.580 56.400 -0.152 0.000 0.837 127 E CB 1.202 30.899 29.700 -0.005 0.000 1.183 127 E HN 0.571 nan 8.360 nan 0.000 0.403 128 W N 1.836 123.127 121.300 -0.015 0.000 2.356 128 W HA 0.169 4.829 4.660 0.000 0.000 0.311 128 W C 0.117 176.643 176.519 0.012 0.000 1.328 128 W CA -0.217 57.117 57.345 -0.019 0.000 1.251 128 W CB 0.543 29.988 29.460 -0.025 0.000 1.280 128 W HN 0.184 nan 8.180 nan 0.000 0.524 129 Q N 2.734 122.693 119.800 0.265 0.000 2.337 129 Q HA 0.231 4.571 4.340 0.001 0.000 0.270 129 Q C -0.520 175.617 176.000 0.230 0.000 1.043 129 Q CA -1.342 54.584 55.803 0.205 0.000 0.794 129 Q CB 2.566 31.405 28.738 0.169 0.000 1.281 129 Q HN 0.332 nan 8.270 nan 0.000 0.446 130 K N 2.598 123.119 120.400 0.201 0.000 2.451 130 K HA 0.100 4.420 4.320 0.001 0.000 0.280 130 K C -0.694 176.109 176.600 0.338 0.000 1.020 130 K CA 0.235 56.661 56.287 0.232 0.000 1.008 130 K CB 0.533 33.108 32.500 0.125 0.000 0.917 130 K HN 0.404 nan 8.250 nan 0.000 0.478 131 R N 3.978 124.738 120.500 0.433 0.000 2.651 131 R HA 0.157 4.498 4.340 0.001 0.000 0.278 131 R C -1.226 175.387 176.300 0.520 0.000 1.010 131 R CA -0.651 55.742 56.100 0.488 0.000 0.896 131 R CB 1.093 31.639 30.300 0.410 0.000 1.211 131 R HN 0.810 nan 8.270 nan 0.000 0.456 132 W N 4.598 126.052 121.300 0.257 0.000 2.388 132 W HA 0.278 4.939 4.660 0.001 0.000 0.308 132 W C -1.169 175.407 176.519 0.095 0.000 1.263 132 W CA -0.283 57.003 57.345 -0.097 0.000 1.286 132 W CB 0.834 30.141 29.460 -0.255 0.000 1.294 132 W HN 0.353 nan 8.180 nan 0.000 0.493 133 C N 5.562 124.573 119.300 -0.482 0.000 2.435 133 C HA 0.701 5.161 4.460 0.001 0.000 0.333 133 C C 0.088 174.681 174.990 -0.662 0.000 1.202 133 C CA -0.577 58.176 59.018 -0.441 0.000 1.830 133 C CB 1.256 28.702 27.740 -0.490 0.000 2.326 133 C HN 0.366 nan 8.230 nan 0.000 0.507 134 V N 2.665 122.086 119.914 -0.822 0.000 2.623 134 V HA 0.581 4.702 4.120 0.001 0.000 0.304 134 V C -0.586 174.967 176.094 -0.903 0.000 1.054 134 V CA -0.486 61.332 62.300 -0.804 0.000 0.882 134 V CB 1.694 32.856 31.823 -1.102 0.000 1.002 134 V HN 0.671 nan 8.190 nan 0.000 0.424 135 V N 4.417 124.029 119.914 -0.503 0.000 2.448 135 V HA 0.732 4.853 4.120 0.001 0.000 0.295 135 V C 0.026 176.018 176.094 -0.169 0.000 1.025 135 V CA 0.297 62.418 62.300 -0.299 0.000 0.859 135 V CB 2.083 33.885 31.823 -0.036 0.000 0.988 135 V HN 1.001 nan 8.190 nan 0.000 0.431 136 S N 5.407 121.071 115.700 -0.061 0.000 2.726 136 S HA 0.611 5.081 4.470 0.001 0.000 0.308 136 S C -0.350 174.266 174.600 0.028 0.000 1.115 136 S CA -0.887 57.317 58.200 0.007 0.000 0.965 136 S CB 1.348 64.606 63.200 0.096 0.000 1.145 136 S HN 0.786 nan 8.310 nan 0.000 0.532 137 R N 0.848 121.370 120.500 0.036 0.000 2.480 137 R HA 0.264 4.604 4.340 0.001 0.000 0.303 137 R C 1.292 177.625 176.300 0.055 0.000 0.985 137 R CA 1.007 57.137 56.100 0.051 0.000 1.051 137 R CB -0.491 29.839 30.300 0.050 0.000 0.935 137 R HN 1.040 nan 8.270 nan 0.000 0.410 138 G N 2.040 110.879 108.800 0.064 0.000 2.175 138 G HA2 -0.292 3.668 3.960 0.001 0.000 0.265 138 G HA3 -0.292 3.668 3.960 0.001 0.000 0.265 138 G C -0.313 174.618 174.900 0.051 0.000 0.979 138 G CA 0.426 45.566 45.100 0.067 0.000 0.663 138 G HN 0.471 nan 8.290 nan 0.000 0.533 139 L N -0.869 120.375 121.223 0.035 0.000 2.493 139 L HA 0.841 5.182 4.340 0.001 0.000 0.265 139 L C -1.267 175.599 176.870 -0.007 0.000 0.954 139 L CA -1.379 53.469 54.840 0.013 0.000 0.844 139 L CB 1.689 43.786 42.059 0.063 0.000 1.302 139 L HN 0.166 nan 8.230 nan 0.000 0.405 140 F N 5.816 125.533 119.950 -0.388 0.000 2.482 140 F HA 0.743 5.271 4.527 0.001 0.000 0.331 140 F C -1.261 174.395 175.800 -0.239 0.000 1.115 140 F CA -0.360 57.352 58.000 -0.479 0.000 0.955 140 F CB 1.239 39.614 39.000 -1.041 0.000 1.136 140 F HN 0.546 nan 8.300 nan 0.000 0.452 141 Y N 4.066 124.206 120.300 -0.268 0.000 2.588 141 Y HA 0.744 5.295 4.550 0.001 0.000 0.343 141 Y C -1.955 173.908 175.900 -0.063 0.000 1.065 141 Y CA -1.782 56.250 58.100 -0.115 0.000 1.038 141 Y CB 1.204 39.534 38.460 -0.217 0.000 1.297 141 Y HN 0.617 nan 8.280 nan 0.000 0.467 142 Y N -1.003 119.285 120.300 -0.020 0.000 2.609 142 Y HA 0.815 5.365 4.550 0.001 0.000 0.336 142 Y C -2.283 173.571 175.900 -0.076 0.000 1.129 142 Y CA -2.118 55.995 58.100 0.021 0.000 1.040 142 Y CB 1.324 39.931 38.460 0.245 0.000 1.310 142 Y HN 0.699 nan 8.280 nan 0.000 0.460 143 Y N -0.066 120.461 120.300 0.378 0.000 2.605 143 Y HA 0.680 5.230 4.550 0.001 0.000 0.343 143 Y C 1.075 177.192 175.900 0.361 0.000 1.036 143 Y CA -0.871 57.410 58.100 0.302 0.000 1.065 143 Y CB 2.176 40.802 38.460 0.278 0.000 1.288 143 Y HN 0.883 nan 8.280 nan 0.000 0.481 144 A N 1.265 124.361 122.820 0.460 0.000 1.902 144 A HA -0.104 4.217 4.320 0.001 0.000 0.217 144 A C 0.305 178.141 177.584 0.420 0.000 1.181 144 A CA 2.339 54.603 52.037 0.377 0.000 0.623 144 A CB -0.853 18.307 19.000 0.265 0.000 0.818 144 A HN 0.868 nan 8.150 nan 0.000 0.443 145 N N -3.732 115.199 118.700 0.385 0.000 2.934 145 N HA 0.244 4.985 4.740 0.001 0.000 0.253 145 N C -0.090 175.456 175.510 0.060 0.000 1.466 145 N CA -0.055 53.213 53.050 0.364 0.000 0.858 145 N CB 0.567 39.217 38.487 0.273 0.000 1.459 145 N HN 0.041 nan 8.380 nan 0.000 0.532 146 E N -0.328 119.748 120.200 -0.207 0.000 2.153 146 E HA -0.123 4.228 4.350 0.001 0.000 0.194 146 E C 0.379 176.613 176.600 -0.610 0.000 0.988 146 E CA 1.204 57.071 56.400 -0.888 0.000 0.811 146 E CB 0.069 28.974 29.700 -1.325 0.000 0.746 146 E HN 0.531 nan 8.360 nan 0.000 0.466 147 K N 0.304 120.513 120.400 -0.317 0.000 2.444 147 K HA 0.140 4.461 4.320 0.001 0.000 0.193 147 K C 0.103 176.622 176.600 -0.134 0.000 1.024 147 K CA -0.164 55.993 56.287 -0.216 0.000 1.077 147 K CB 0.715 33.137 32.500 -0.129 0.000 0.833 147 K HN -0.109 nan 8.250 nan 0.000 0.517 148 S N 1.463 117.105 115.700 -0.096 0.000 2.558 148 S HA 0.013 4.484 4.470 0.001 0.000 0.288 148 S C 0.886 175.520 174.600 0.057 0.000 1.318 148 S CA 0.000 58.230 58.200 0.051 0.000 1.056 148 S CB 0.814 64.149 63.200 0.224 0.000 0.853 148 S HN 0.205 nan 8.310 nan 0.000 0.505 149 K N 1.126 121.584 120.400 0.097 0.000 2.288 149 K HA 0.030 4.350 4.320 0.001 0.000 0.201 149 K C 0.527 177.232 176.600 0.176 0.000 1.048 149 K CA 0.908 57.251 56.287 0.094 0.000 0.956 149 K CB 0.121 32.659 32.500 0.064 0.000 0.746 149 K HN 0.550 nan 8.250 nan 0.000 0.461 150 Q N -0.063 119.888 119.800 0.252 0.000 2.379 150 Q HA 0.308 4.648 4.340 0.001 0.000 0.278 150 Q C -2.764 173.354 176.000 0.196 0.000 1.068 150 Q CA -2.356 53.577 55.803 0.216 0.000 0.816 150 Q CB 2.403 31.202 28.738 0.103 0.000 1.387 150 Q HN -0.146 nan 8.270 nan 0.000 0.413 151 P HA 0.003 nan 4.420 nan 0.000 0.269 151 P C 0.266 177.414 177.300 -0.253 0.000 1.209 151 P CA -0.139 62.634 63.100 -0.545 0.000 0.776 151 P CB 0.784 32.156 31.700 -0.547 0.000 0.876 152 K N 0.966 121.209 120.400 -0.261 0.000 2.211 152 K HA 0.084 4.405 4.320 0.001 0.000 0.203 152 K C 1.139 177.566 176.600 -0.287 0.000 1.050 152 K CA 0.954 57.159 56.287 -0.136 0.000 0.945 152 K CB -0.314 32.261 32.500 0.124 0.000 0.732 152 K HN 0.742 nan 8.250 nan 0.000 0.451 153 G N -0.026 108.335 108.800 -0.732 0.000 2.547 153 G HA2 0.348 4.308 3.960 0.001 0.000 0.291 153 G HA3 0.348 4.308 3.960 0.001 0.000 0.291 153 G C -1.365 173.317 174.900 -0.363 0.000 1.471 153 G CA -0.456 44.370 45.100 -0.457 0.000 0.798 153 G HN 0.010 nan 8.290 nan 0.000 0.504 154 T N -1.856 112.718 114.554 0.033 0.000 2.900 154 T HA 0.854 5.204 4.350 0.001 0.000 0.303 154 T C -1.057 173.847 174.700 0.339 0.000 1.142 154 T CA -0.796 61.387 62.100 0.138 0.000 1.007 154 T CB 1.815 70.681 68.868 -0.003 0.000 1.156 154 T HN 1.927 nan 8.240 nan 0.000 0.490 155 F N 0.215 120.248 119.950 0.138 0.000 2.650 155 F HA 0.672 5.199 4.527 0.001 0.000 0.310 155 F C -1.852 174.019 175.800 0.119 0.000 1.112 155 F CA -1.699 56.373 58.000 0.119 0.000 0.986 155 F CB 0.934 39.998 39.000 0.106 0.000 1.285 155 F HN 0.631 nan 8.300 nan 0.000 0.440 156 L N 4.548 125.920 121.223 0.248 0.000 2.410 156 L HA 0.290 4.630 4.340 0.001 0.000 0.273 156 L C 1.547 178.596 176.870 0.299 0.000 1.152 156 L CA -0.450 54.501 54.840 0.184 0.000 0.855 156 L CB 1.185 43.354 42.059 0.182 0.000 1.129 156 L HN 0.931 nan 8.230 nan 0.000 0.463 157 I N -0.274 120.405 120.570 0.182 0.000 3.419 157 I HA 0.059 4.229 4.170 0.001 0.000 0.286 157 I C 1.190 177.533 176.117 0.376 0.000 1.268 157 I CA -0.038 61.419 61.300 0.263 0.000 1.414 157 I CB -0.180 37.894 38.000 0.122 0.000 1.074 157 I HN 0.539 nan 8.210 nan 0.000 0.457 158 K N 2.317 122.877 120.400 0.267 0.000 2.511 158 K HA 0.179 4.500 4.320 0.001 0.000 0.280 158 K C 1.160 177.906 176.600 0.244 0.000 1.008 158 K CA 1.316 57.731 56.287 0.213 0.000 1.050 158 K CB 0.164 32.749 32.500 0.142 0.000 0.889 158 K HN 0.553 nan 8.250 nan 0.000 0.484 159 G N 2.579 111.485 108.800 0.176 0.000 2.234 159 G HA2 -0.278 3.682 3.960 0.001 0.000 0.235 159 G HA3 -0.278 3.682 3.960 0.001 0.000 0.235 159 G C -0.397 174.536 174.900 0.056 0.000 0.997 159 G CA -0.007 45.148 45.100 0.092 0.000 0.623 159 G HN 0.589 nan 8.290 nan 0.000 0.514 160 Y N 1.637 122.014 120.300 0.128 0.000 2.298 160 Y HA 0.611 5.162 4.550 0.001 0.000 0.329 160 Y C 1.053 177.025 175.900 0.119 0.000 1.293 160 Y CA 0.479 58.663 58.100 0.140 0.000 1.388 160 Y CB 1.437 40.025 38.460 0.214 0.000 1.309 160 Y HN 0.142 nan 8.280 nan 0.000 0.544 161 S N 0.658 116.519 115.700 0.268 0.000 2.568 161 S HA 0.668 5.139 4.470 0.001 0.000 0.302 161 S C -1.389 173.370 174.600 0.263 0.000 1.082 161 S CA -0.786 57.538 58.200 0.205 0.000 1.009 161 S CB 1.989 65.266 63.200 0.128 0.000 1.069 161 S HN 0.415 nan 8.310 nan 0.000 0.500 162 V N 3.160 123.210 119.914 0.227 0.000 2.789 162 V HA 0.890 5.010 4.120 0.001 0.000 0.311 162 V C -1.399 174.826 176.094 0.217 0.000 1.073 162 V CA -0.727 61.730 62.300 0.262 0.000 0.921 162 V CB 1.793 33.773 31.823 0.261 0.000 1.009 162 V HN 1.027 nan 8.190 nan 0.000 0.426 163 R N 5.226 125.880 120.500 0.256 0.000 2.663 163 R HA 0.538 4.879 4.340 0.001 0.000 0.267 163 R C -1.334 175.122 176.300 0.261 0.000 1.038 163 R CA -1.023 55.203 56.100 0.209 0.000 0.886 163 R CB 1.220 31.623 30.300 0.172 0.000 1.249 163 R HN 0.507 nan 8.270 nan 0.000 0.463 164 M N 1.316 121.038 119.600 0.204 0.000 2.250 164 M HA 0.209 4.690 4.480 0.001 0.000 0.337 164 M C 0.135 176.560 176.300 0.208 0.000 1.161 164 M CA 0.356 55.783 55.300 0.211 0.000 1.088 164 M CB 0.728 33.413 32.600 0.142 0.000 1.639 164 M HN 0.889 nan 8.290 nan 0.000 0.447 165 A N 5.221 128.155 122.820 0.190 0.000 3.370 165 A HA 0.480 4.801 4.320 0.001 0.000 0.295 165 A C -1.792 175.803 177.584 0.018 0.000 1.030 165 A CA -0.798 51.329 52.037 0.150 0.000 0.883 165 A CB 0.154 19.217 19.000 0.105 0.000 1.191 165 A HN 0.575 nan 8.150 nan 0.000 0.507 166 P HA -0.179 nan 4.420 nan 0.000 0.234 166 P C 0.989 178.304 177.300 0.026 0.000 1.167 166 P CA 1.040 64.163 63.100 0.037 0.000 0.763 166 P CB -0.361 31.378 31.700 0.065 0.000 0.835 167 H N -0.535 118.573 119.070 0.064 0.000 2.546 167 H HA 0.098 4.654 4.556 0.001 0.000 0.277 167 H C 1.493 176.867 175.328 0.076 0.000 1.004 167 H CA 0.215 56.298 56.048 0.057 0.000 1.231 167 H CB -0.823 28.966 29.762 0.045 0.000 1.382 167 H HN 0.165 nan 8.280 nan 0.000 0.580 168 L N 0.169 121.116 121.223 -0.460 0.000 2.478 168 L HA 0.117 4.457 4.340 0.001 0.000 0.223 168 L C 0.660 177.589 176.870 0.097 0.000 1.140 168 L CA 0.534 55.236 54.840 -0.230 0.000 0.842 168 L CB 0.099 42.100 42.059 -0.097 0.000 0.953 168 L HN 0.121 nan 8.230 nan 0.000 0.452 169 R N -1.863 118.671 120.500 0.057 0.000 2.739 169 R HA 0.346 4.686 4.340 0.001 0.000 0.271 169 R C 0.203 176.534 176.300 0.052 0.000 1.010 169 R CA -0.765 55.392 56.100 0.096 0.000 0.897 169 R CB 1.605 31.904 30.300 -0.003 0.000 1.236 169 R HN -0.186 nan 8.270 nan 0.000 0.466 170 R N 0.225 120.759 120.500 0.057 0.000 2.140 170 R HA -0.032 4.309 4.340 0.001 0.000 0.213 170 R C 0.352 176.662 176.300 0.017 0.000 1.059 170 R CA 1.150 57.273 56.100 0.038 0.000 1.000 170 R CB -0.069 30.256 30.300 0.042 0.000 0.910 170 R HN 0.627 nan 8.270 nan 0.000 0.455 171 D N -0.676 119.726 120.400 0.002 0.000 2.478 171 D HA -0.039 4.601 4.640 0.001 0.000 0.269 171 D C 0.856 177.140 176.300 -0.027 0.000 1.232 171 D CA -0.144 53.848 54.000 -0.013 0.000 1.059 171 D CB 0.313 41.101 40.800 -0.020 0.000 1.104 171 D HN -0.067 nan 8.370 nan 0.000 0.566 172 S N -1.330 114.353 115.700 -0.028 0.000 2.507 172 S HA -0.144 4.326 4.470 0.001 0.000 0.235 172 S C 1.231 175.805 174.600 -0.044 0.000 0.988 172 S CA 0.500 58.684 58.200 -0.027 0.000 0.944 172 S CB -0.521 62.667 63.200 -0.021 0.000 0.762 172 S HN 0.486 nan 8.310 nan 0.000 0.526 173 K N 1.711 122.065 120.400 -0.076 0.000 2.525 173 K HA 0.049 4.369 4.320 0.001 0.000 0.192 173 K C 2.055 178.585 176.600 -0.116 0.000 1.029 173 K CA 0.692 56.911 56.287 -0.113 0.000 1.029 173 K CB -0.036 32.351 32.500 -0.188 0.000 0.814 173 K HN 0.692 nan 8.250 nan 0.000 0.503 174 K N 0.847 121.200 120.400 -0.079 0.000 2.147 174 K HA -0.168 4.152 4.320 0.001 0.000 0.205 174 K C 0.918 177.504 176.600 -0.024 0.000 1.049 174 K CA 1.493 57.745 56.287 -0.058 0.000 0.936 174 K CB 0.001 32.487 32.500 -0.022 0.000 0.722 174 K HN -0.018 nan 8.250 nan 0.000 0.446 175 E N 0.923 121.118 120.200 -0.009 0.000 2.478 175 E HA 0.001 4.351 4.350 0.001 0.000 0.198 175 E C 0.751 177.369 176.600 0.031 0.000 1.046 175 E CA 0.645 57.056 56.400 0.017 0.000 0.870 175 E CB 0.314 30.023 29.700 0.016 0.000 0.818 175 E HN 0.282 nan 8.360 nan 0.000 0.527 176 S N -0.508 115.199 115.700 0.010 0.000 2.557 176 S HA 0.125 4.596 4.470 0.001 0.000 0.223 176 S C 0.159 174.809 174.600 0.083 0.000 0.969 176 S CA -0.388 57.838 58.200 0.042 0.000 0.927 176 S CB 0.201 63.401 63.200 -0.002 0.000 0.806 176 S HN 0.234 nan 8.310 nan 0.000 0.489 177 C N 2.729 122.062 119.300 0.056 0.000 2.405 177 C HA 0.816 5.276 4.460 0.001 0.000 0.365 177 C C -0.037 175.099 174.990 0.244 0.000 1.233 177 C CA -0.965 58.086 59.018 0.056 0.000 2.230 177 C CB -0.662 27.055 27.740 -0.039 0.000 2.443 177 C HN 0.614 nan 8.230 nan 0.000 0.556 178 F N 0.452 120.467 119.950 0.108 0.000 2.685 178 F HA 0.812 5.340 4.527 0.000 0.000 0.315 178 F C -0.852 175.076 175.800 0.213 0.000 1.126 178 F CA -0.910 57.179 58.000 0.149 0.000 0.950 178 F CB 1.210 40.300 39.000 0.151 0.000 1.360 178 F HN 0.643 nan 8.300 nan 0.000 0.469 179 E N 1.300 121.695 120.200 0.326 0.000 2.408 179 E HA 0.685 5.036 4.350 0.001 0.000 0.275 179 E C -2.283 174.516 176.600 0.331 0.000 0.935 179 E CA -1.131 55.387 56.400 0.196 0.000 0.775 179 E CB 2.873 32.656 29.700 0.138 0.000 1.277 179 E HN 0.708 nan 8.360 nan 0.000 0.455 180 L N 1.733 123.126 121.223 0.283 0.000 2.349 180 L HA 0.498 4.839 4.340 0.001 0.000 0.278 180 L C -0.495 176.618 176.870 0.405 0.000 0.996 180 L CA -0.090 54.971 54.840 0.368 0.000 0.825 180 L CB 2.094 44.334 42.059 0.300 0.000 1.243 180 L HN 0.837 nan 8.230 nan 0.000 0.412 181 T N -0.709 114.080 114.554 0.392 0.000 2.906 181 T HA 0.856 5.206 4.350 0.001 0.000 0.295 181 T C -0.587 174.088 174.700 -0.042 0.000 1.075 181 T CA -0.870 61.344 62.100 0.190 0.000 1.005 181 T CB 1.999 70.913 68.868 0.077 0.000 1.136 181 T HN 0.415 nan 8.240 nan 0.000 0.498 182 S N 0.427 115.955 115.700 -0.287 0.000 2.535 182 S HA 0.327 4.798 4.470 0.001 0.000 0.272 182 S C -1.281 173.158 174.600 -0.270 0.000 1.149 182 S CA -0.735 57.199 58.200 -0.443 0.000 0.888 182 S CB 1.482 64.034 63.200 -1.081 0.000 1.110 182 S HN 0.830 nan 8.310 nan 0.000 0.463 183 Q N 2.436 122.126 119.800 -0.183 0.000 2.286 183 Q HA 0.112 4.452 4.340 0.001 0.000 0.290 183 Q C -0.134 175.789 176.000 -0.129 0.000 1.049 183 Q CA 0.769 56.497 55.803 -0.124 0.000 0.923 183 Q CB 0.132 28.818 28.738 -0.088 0.000 1.183 183 Q HN 0.726 nan 8.270 nan 0.000 0.383 184 D N 0.343 120.680 120.400 -0.105 0.000 2.978 184 D HA -0.182 4.459 4.640 0.001 0.000 0.205 184 D C -0.262 175.982 176.300 -0.093 0.000 1.093 184 D CA 1.289 55.237 54.000 -0.087 0.000 1.006 184 D CB -0.264 40.497 40.800 -0.065 0.000 1.116 184 D HN 0.545 nan 8.370 nan 0.000 0.419 185 R N -0.021 120.398 120.500 -0.135 0.000 2.888 185 R HA 0.525 4.865 4.340 0.001 0.000 0.266 185 R C 0.300 176.525 176.300 -0.125 0.000 1.020 185 R CA -0.933 55.104 56.100 -0.105 0.000 0.963 185 R CB 1.983 32.220 30.300 -0.104 0.000 1.197 185 R HN -0.051 nan 8.270 nan 0.000 0.481 186 R N 0.560 120.988 120.500 -0.121 0.000 2.583 186 R HA 0.001 4.341 4.340 0.001 0.000 0.274 186 R C -0.602 175.489 176.300 -0.348 0.000 0.998 186 R CA 0.746 56.665 56.100 -0.302 0.000 1.081 186 R CB 0.441 30.470 30.300 -0.452 0.000 0.940 186 R HN 0.435 nan 8.270 nan 0.000 0.413 187 T N 3.961 118.273 114.554 -0.403 0.000 2.913 187 T HA 0.293 4.644 4.350 0.001 0.000 0.287 187 T C -1.084 173.195 174.700 -0.702 0.000 1.008 187 T CA 0.029 61.938 62.100 -0.319 0.000 1.067 187 T CB 0.467 69.217 68.868 -0.197 0.000 0.996 187 T HN 0.414 nan 8.240 nan 0.000 0.513 188 Y N 0.812 120.916 120.300 -0.326 0.000 2.338 188 Y HA 0.425 4.975 4.550 0.000 0.000 0.333 188 Y C 0.353 175.789 175.900 -0.773 0.000 0.968 188 Y CA -0.927 56.792 58.100 -0.636 0.000 1.123 188 Y CB 1.521 39.583 38.460 -0.663 0.000 1.165 188 Y HN 0.578 nan 8.280 nan 0.000 0.452 189 E N 3.786 123.496 120.200 -0.817 0.000 2.176 189 E HA 0.575 4.926 4.350 0.001 0.000 0.267 189 E C -1.552 174.645 176.600 -0.673 0.000 0.893 189 E CA -0.634 55.414 56.400 -0.586 0.000 0.761 189 E CB 1.850 31.322 29.700 -0.379 0.000 1.133 189 E HN 0.418 nan 8.360 nan 0.000 0.409 190 F N 0.377 120.197 119.950 -0.216 0.000 2.588 190 F HA 0.428 4.955 4.527 0.000 0.000 0.314 190 F C 0.066 175.683 175.800 -0.305 0.000 1.069 190 F CA -0.852 56.957 58.000 -0.318 0.000 0.931 190 F CB 2.438 40.785 39.000 -1.087 0.000 1.260 190 F HN 0.142 nan 8.300 nan 0.000 0.465 191 T N 1.974 116.452 114.554 -0.127 0.000 2.786 191 T HA 0.682 5.032 4.350 0.001 0.000 0.283 191 T C -0.108 174.542 174.700 -0.083 0.000 0.992 191 T CA -0.598 61.334 62.100 -0.280 0.000 0.954 191 T CB 1.335 69.794 68.868 -0.681 0.000 0.934 191 T HN 0.728 nan 8.240 nan 0.000 0.440 192 A N 2.302 125.144 122.820 0.037 0.000 2.249 192 A HA 0.584 4.904 4.320 0.001 0.000 0.281 192 A C 1.773 179.393 177.584 0.059 0.000 1.127 192 A CA -0.163 51.937 52.037 0.104 0.000 0.833 192 A CB -0.071 19.067 19.000 0.232 0.000 1.140 192 A HN 0.882 nan 8.150 nan 0.000 0.502 193 T N -1.998 112.615 114.554 0.097 0.000 3.035 193 T HA 0.198 4.548 4.350 0.001 0.000 0.268 193 T C 0.620 175.348 174.700 0.046 0.000 1.109 193 T CA 1.072 63.211 62.100 0.066 0.000 1.119 193 T CB -0.688 68.235 68.868 0.092 0.000 0.900 193 T HN 1.726 nan 8.240 nan 0.000 0.503 194 S N -0.616 115.121 115.700 0.062 0.000 2.587 194 S HA 0.519 4.989 4.470 0.001 0.000 0.269 194 S C -2.921 171.715 174.600 0.060 0.000 1.154 194 S CA -1.249 56.979 58.200 0.046 0.000 0.824 194 S CB 1.628 64.853 63.200 0.041 0.000 1.118 194 S HN -0.143 nan 8.310 nan 0.000 0.462 195 P HA 0.003 nan 4.420 nan 0.000 0.215 195 P C 1.640 178.969 177.300 0.048 0.000 1.153 195 P CA 2.214 65.344 63.100 0.049 0.000 0.853 195 P CB -0.195 31.525 31.700 0.033 0.000 0.788 196 A N -0.054 122.787 122.820 0.034 0.000 1.902 196 A HA -0.213 4.108 4.320 0.001 0.000 0.217 196 A C 2.210 179.808 177.584 0.024 0.000 1.181 196 A CA 1.530 53.579 52.037 0.019 0.000 0.623 196 A CB -1.075 17.929 19.000 0.008 0.000 0.818 196 A HN 0.070 nan 8.150 nan 0.000 0.443 197 E N -0.073 120.162 120.200 0.059 0.000 2.072 197 E HA -0.105 4.245 4.350 0.001 0.000 0.191 197 E C 2.364 179.080 176.600 0.194 0.000 0.985 197 E CA 1.185 57.650 56.400 0.108 0.000 0.801 197 E CB -0.593 29.206 29.700 0.164 0.000 0.750 197 E HN 0.565 nan 8.360 nan 0.000 0.452 198 A N 1.256 124.179 122.820 0.170 0.000 1.902 198 A HA -0.211 4.109 4.320 0.001 0.000 0.217 198 A C 2.232 179.794 177.584 -0.037 0.000 1.181 198 A CA 1.850 53.968 52.037 0.135 0.000 0.623 198 A CB -0.461 18.677 19.000 0.229 0.000 0.818 198 A HN 0.116 nan 8.150 nan 0.000 0.443 199 R N -0.288 120.214 120.500 0.003 0.000 2.096 199 R HA -0.168 4.172 4.340 0.001 0.000 0.235 199 R C 1.806 178.065 176.300 -0.069 0.000 1.127 199 R CA 1.869 57.954 56.100 -0.025 0.000 0.968 199 R CB -0.389 29.909 30.300 -0.003 0.000 0.861 199 R HN 0.573 nan 8.270 nan 0.000 0.440 200 D N -1.142 119.207 120.400 -0.085 0.000 2.123 200 D HA -0.142 4.498 4.640 0.001 0.000 0.200 200 D C 1.371 177.533 176.300 -0.230 0.000 0.976 200 D CA 1.152 55.054 54.000 -0.163 0.000 0.831 200 D CB -0.094 40.580 40.800 -0.209 0.000 0.974 200 D HN 0.257 nan 8.370 nan 0.000 0.469 201 W N 0.175 121.272 121.300 -0.338 0.000 2.335 201 W HA -0.159 4.501 4.660 0.000 0.000 0.311 201 W C 2.531 178.772 176.519 -0.463 0.000 1.213 201 W CA 0.820 57.881 57.345 -0.474 0.000 1.274 201 W CB -0.713 28.233 29.460 -0.856 0.000 1.148 201 W HN -0.137 nan 8.180 nan 0.000 0.498 202 V N 0.327 120.069 119.914 -0.287 0.000 2.287 202 V HA -0.321 3.799 4.120 0.001 0.000 0.248 202 V C 1.756 177.837 176.094 -0.022 0.000 1.053 202 V CA 2.297 64.511 62.300 -0.143 0.000 1.027 202 V CB -0.893 30.879 31.823 -0.086 0.000 0.646 202 V HN 0.056 nan 8.190 nan 0.000 0.447 203 D N -0.856 119.522 120.400 -0.037 0.000 2.117 203 D HA -0.123 4.517 4.640 0.001 0.000 0.198 203 D C 2.414 178.732 176.300 0.030 0.000 0.982 203 D CA 0.863 54.867 54.000 0.006 0.000 0.828 203 D CB -0.230 40.555 40.800 -0.024 0.000 0.967 203 D HN 0.359 nan 8.370 nan 0.000 0.464 204 Q N 0.124 119.903 119.800 -0.037 0.000 2.050 204 Q HA -0.048 4.293 4.340 0.001 0.000 0.202 204 Q C 2.590 178.635 176.000 0.074 0.000 0.980 204 Q CA 0.667 56.450 55.803 -0.034 0.000 0.840 204 Q CB -0.254 28.385 28.738 -0.166 0.000 0.898 204 Q HN 0.414 nan 8.270 nan 0.000 0.424 205 I N 0.364 120.985 120.570 0.086 0.000 2.315 205 I HA -0.230 3.941 4.170 0.001 0.000 0.248 205 I C 2.595 178.804 176.117 0.153 0.000 1.117 205 I CA 0.896 62.285 61.300 0.150 0.000 1.404 205 I CB -0.280 37.843 38.000 0.206 0.000 1.071 205 I HN 0.128 nan 8.210 nan 0.000 0.419 206 S N 0.764 116.545 115.700 0.135 0.000 2.370 206 S HA -0.250 4.221 4.470 0.001 0.000 0.226 206 S C 2.082 176.750 174.600 0.113 0.000 1.033 206 S CA 1.450 59.722 58.200 0.121 0.000 1.011 206 S CB -0.453 62.809 63.200 0.103 0.000 0.852 206 S HN 0.444 nan 8.310 nan 0.000 0.457 207 F N 1.901 121.865 119.950 0.023 0.000 2.126 207 F HA -0.049 4.478 4.527 0.001 0.000 0.299 207 F C 1.850 177.665 175.800 0.024 0.000 1.096 207 F CA 1.605 59.614 58.000 0.014 0.000 1.255 207 F CB -0.261 38.735 39.000 -0.007 0.000 0.997 207 F HN 0.201 nan 8.300 nan 0.000 0.479 208 L N -0.324 121.025 121.223 0.211 0.000 2.056 208 L HA -0.235 4.105 4.340 0.001 0.000 0.207 208 L C 2.450 179.347 176.870 0.044 0.000 1.078 208 L CA 1.158 56.079 54.840 0.134 0.000 0.749 208 L CB -0.853 41.297 42.059 0.150 0.000 0.901 208 L HN 0.216 nan 8.230 nan 0.000 0.433 209 L N -0.314 120.949 121.223 0.066 0.000 2.046 209 L HA -0.224 4.117 4.340 0.001 0.000 0.208 209 L C 2.654 179.523 176.870 -0.002 0.000 1.077 209 L CA 1.419 56.299 54.840 0.066 0.000 0.747 209 L CB -0.474 41.653 42.059 0.113 0.000 0.896 209 L HN 0.214 nan 8.230 nan 0.000 0.432 210 K N -0.451 119.907 120.400 -0.070 0.000 2.097 210 K HA -0.189 4.132 4.320 0.001 0.000 0.205 210 K C 1.724 178.232 176.600 -0.153 0.000 1.050 210 K CA 1.359 57.577 56.287 -0.116 0.000 0.938 210 K CB -0.130 32.271 32.500 -0.164 0.000 0.718 210 K HN 0.176 nan 8.250 nan 0.000 0.442 211 D N 1.140 121.408 120.400 -0.221 0.000 2.144 211 D HA -0.101 4.539 4.640 0.001 0.000 0.200 211 D C 1.728 177.988 176.300 -0.066 0.000 0.978 211 D CA 0.877 54.769 54.000 -0.180 0.000 0.833 211 D CB 0.033 40.722 40.800 -0.185 0.000 0.961 211 D HN 0.044 nan 8.370 nan 0.000 0.470 212 L N 0.011 121.218 121.223 -0.027 0.000 2.191 212 L HA -0.052 4.288 4.340 0.001 0.000 0.212 212 L C 1.325 178.201 176.870 0.010 0.000 1.103 212 L CA 0.297 55.145 54.840 0.013 0.000 0.769 212 L CB -0.221 41.867 42.059 0.048 0.000 0.908 212 L HN -0.091 nan 8.230 nan 0.000 0.438 213 S N 0.000 115.697 115.700 -0.005 0.000 2.498 213 S HA 0.000 4.470 4.470 0.001 0.000 0.327 213 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 213 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 213 S HN 0.000 nan 8.310 nan 0.000 0.517