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 1rbi_1_A DATA FIRST_RESID 21 DATA SEQUENCE SSSNYcNQMM KSRNLTKDRc KPVNTFVHES LADVQAVcSQ KNVAcKNGQT DATA SEQUENCE NcYQSYSTMS ITDcRETGSS KYPNcAYKTT QANKHIIVAc EGNPYVPVHF DATA SEQUENCE DASV 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.612 174.600 0.021 0.000 1.055 21 S CA 0.000 58.223 58.200 0.039 0.000 1.107 21 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 22 S N 0.856 116.576 115.700 0.033 0.000 2.921 22 S HA 0.491 4.949 4.470 -0.020 0.000 0.315 22 S C 0.952 175.561 174.600 0.015 0.000 1.087 22 S CA -0.524 57.687 58.200 0.018 0.000 0.877 22 S CB 0.912 64.124 63.200 0.021 0.000 1.340 22 S HN 0.112 nan 8.310 nan 0.000 0.622 23 S N 2.112 117.820 115.700 0.014 0.000 2.474 23 S HA -0.036 4.422 4.470 -0.020 0.000 0.235 23 S C 0.762 175.378 174.600 0.026 0.000 0.997 23 S CA 0.527 58.734 58.200 0.012 0.000 0.949 23 S CB -0.793 62.413 63.200 0.011 0.000 0.766 23 S HN 0.748 nan 8.310 nan 0.000 0.517 24 N N 0.761 119.489 118.700 0.047 0.000 2.399 24 N HA -0.028 4.701 4.740 -0.020 0.000 0.250 24 N C 0.588 176.143 175.510 0.075 0.000 1.272 24 N CA -0.455 52.641 53.050 0.076 0.000 0.928 24 N CB -0.038 38.508 38.487 0.098 0.000 1.158 24 N HN 0.107 nan 8.380 nan 0.000 0.463 25 Y N 0.962 121.257 120.300 -0.009 0.000 2.102 25 Y HA -0.311 4.227 4.550 -0.021 0.000 0.280 25 Y C 2.049 177.914 175.900 -0.058 0.000 1.178 25 Y CA 1.828 59.901 58.100 -0.045 0.000 1.146 25 Y CB -0.611 37.823 38.460 -0.044 0.000 0.968 25 Y HN 0.627 nan 8.280 nan 0.000 0.504 26 c N 0.759 119.386 118.600 0.046 0.000 2.446 26 c HA -0.170 4.389 4.570 -0.020 0.000 0.277 26 c C 2.621 176.611 174.090 -0.167 0.000 1.275 26 c CA 1.291 57.575 56.329 -0.074 0.000 1.727 26 c CB -1.425 41.135 42.510 0.084 0.000 2.010 26 c HN 0.646 nan 8.230 nan 0.000 0.486 27 N N 0.355 119.053 118.700 -0.003 0.000 2.120 27 N HA -0.161 4.567 4.740 -0.020 0.000 0.188 27 N C 1.854 177.328 175.510 -0.059 0.000 1.024 27 N CA 1.356 54.436 53.050 0.050 0.000 0.852 27 N CB -0.231 38.319 38.487 0.105 0.000 1.003 27 N HN 0.691 nan 8.380 nan 0.000 0.424 28 Q N 0.033 119.757 119.800 -0.128 0.000 2.016 28 Q HA -0.009 4.319 4.340 -0.020 0.000 0.200 28 Q C 2.074 177.920 176.000 -0.256 0.000 0.978 28 Q CA 1.026 56.730 55.803 -0.165 0.000 0.833 28 Q CB -0.024 28.608 28.738 -0.177 0.000 0.895 28 Q HN 0.289 nan 8.270 nan 0.000 0.427 29 M N -0.158 119.153 119.600 -0.482 0.000 2.229 29 M HA -0.056 4.413 4.480 -0.020 0.000 0.264 29 M C 2.011 178.166 176.300 -0.241 0.000 1.063 29 M CA 1.166 56.127 55.300 -0.566 0.000 1.114 29 M CB -0.455 31.383 32.600 -1.270 0.000 1.387 29 M HN 0.319 nan 8.290 nan 0.000 0.420 30 M N -0.576 118.928 119.600 -0.160 0.000 2.229 30 M HA -0.166 4.302 4.480 -0.020 0.000 0.264 30 M C 2.041 178.323 176.300 -0.030 0.000 1.063 30 M CA 1.363 56.630 55.300 -0.055 0.000 1.114 30 M CB -1.055 31.384 32.600 -0.268 0.000 1.387 30 M HN 0.240 nan 8.290 nan 0.000 0.420 31 K N 0.542 120.914 120.400 -0.047 0.000 2.007 31 K HA -0.093 4.215 4.320 -0.020 0.000 0.206 31 K C 2.120 178.707 176.600 -0.022 0.000 1.047 31 K CA 1.708 57.989 56.287 -0.011 0.000 0.937 31 K CB 0.097 32.591 32.500 -0.010 0.000 0.718 31 K HN 0.304 nan 8.250 nan 0.000 0.438 32 S N 0.765 116.430 115.700 -0.058 0.000 2.383 32 S HA -0.096 4.363 4.470 -0.020 0.000 0.229 32 S C 1.614 176.196 174.600 -0.029 0.000 1.030 32 S CA 0.768 58.935 58.200 -0.054 0.000 1.002 32 S CB -0.281 62.863 63.200 -0.093 0.000 0.829 32 S HN 0.227 nan 8.310 nan 0.000 0.467 33 R N 2.053 122.546 120.500 -0.012 0.000 2.363 33 R HA 0.245 4.573 4.340 -0.020 0.000 0.236 33 R C 0.374 176.689 176.300 0.026 0.000 0.966 33 R CA 0.168 56.285 56.100 0.028 0.000 1.100 33 R CB -1.729 28.639 30.300 0.113 0.000 1.125 33 R HN 0.777 nan 8.270 nan 0.000 0.514 34 N N 0.443 119.152 118.700 0.016 0.000 2.754 34 N HA -0.208 4.520 4.740 -0.020 0.000 0.248 34 N C -0.105 175.417 175.510 0.020 0.000 1.093 34 N CA -0.115 52.946 53.050 0.019 0.000 0.699 34 N CB -0.573 37.922 38.487 0.013 0.000 1.016 34 N HN 0.116 nan 8.380 nan 0.000 0.552 35 L N -0.523 120.713 121.223 0.022 0.000 2.357 35 L HA 0.133 4.461 4.340 -0.020 0.000 0.211 35 L C 2.096 178.996 176.870 0.049 0.000 1.075 35 L CA 1.718 56.567 54.840 0.015 0.000 0.830 35 L CB 0.191 42.240 42.059 -0.018 0.000 0.996 35 L HN 0.477 nan 8.230 nan 0.000 0.467 36 T N -5.195 109.403 114.554 0.074 0.000 3.228 36 T HA 0.195 4.533 4.350 -0.020 0.000 0.278 36 T C 1.214 176.015 174.700 0.169 0.000 1.014 36 T CA -0.373 61.813 62.100 0.144 0.000 0.904 36 T CB 0.071 69.054 68.868 0.192 0.000 1.110 36 T HN 0.013 nan 8.240 nan 0.000 0.541 37 K N 1.617 122.090 120.400 0.121 0.000 2.228 37 K HA 0.000 4.308 4.320 -0.020 0.000 0.202 37 K C 0.890 177.617 176.600 0.211 0.000 1.051 37 K CA 1.429 57.798 56.287 0.136 0.000 0.960 37 K CB 0.139 32.684 32.500 0.076 0.000 0.743 37 K HN 0.517 nan 8.250 nan 0.000 0.458 38 D N -0.346 120.131 120.400 0.128 0.000 2.563 38 D HA 0.016 4.644 4.640 -0.020 0.000 0.237 38 D C 0.151 176.278 176.300 -0.288 0.000 1.282 38 D CA -0.381 53.615 54.000 -0.007 0.000 0.816 38 D CB 0.332 41.111 40.800 -0.036 0.000 1.066 38 D HN -0.004 nan 8.370 nan 0.000 0.501 39 R N -1.357 119.067 120.500 -0.128 0.000 2.780 39 R HA 0.409 4.737 4.340 -0.020 0.000 0.280 39 R C -1.903 174.486 176.300 0.148 0.000 1.016 39 R CA -0.601 55.392 56.100 -0.178 0.000 0.854 39 R CB 0.065 30.294 30.300 -0.118 0.000 1.293 39 R HN -0.027 nan 8.270 nan 0.000 0.483 40 c N 1.394 120.089 118.600 0.158 0.000 2.264 40 c HA 0.477 5.035 4.570 -0.020 0.000 0.324 40 c C 0.269 174.454 174.090 0.158 0.000 1.267 40 c CA -0.560 55.892 56.329 0.206 0.000 1.618 40 c CB 0.579 43.175 42.510 0.143 0.000 2.278 40 c HN 0.663 nan 8.230 nan 0.000 0.499 41 K N 4.046 124.571 120.400 0.209 0.000 2.276 41 K HA 0.209 4.517 4.320 -0.020 0.000 0.283 41 K C -1.767 174.954 176.600 0.201 0.000 1.044 41 K CA -1.033 55.339 56.287 0.141 0.000 0.944 41 K CB 1.050 33.600 32.500 0.084 0.000 1.012 41 K HN 0.299 nan 8.250 nan 0.000 0.472 42 P HA -0.160 nan 4.420 nan 0.000 0.215 42 P C -0.484 176.917 177.300 0.169 0.000 1.157 42 P CA 0.761 63.929 63.100 0.114 0.000 0.863 42 P CB 0.180 31.914 31.700 0.056 0.000 0.787 43 V N -4.405 115.578 119.914 0.115 0.000 2.971 43 V HA 0.777 4.885 4.120 -0.020 0.000 0.309 43 V C -1.267 174.813 176.094 -0.023 0.000 1.130 43 V CA -1.104 61.245 62.300 0.081 0.000 0.964 43 V CB 2.206 34.058 31.823 0.048 0.000 1.029 43 V HN -0.084 nan 8.190 nan 0.000 0.427 44 N N 0.760 119.394 118.700 -0.109 0.000 2.504 44 N HA 0.705 5.433 4.740 -0.020 0.000 0.268 44 N C -1.251 174.024 175.510 -0.391 0.000 1.184 44 N CA -0.127 52.743 53.050 -0.300 0.000 0.875 44 N CB 2.766 41.007 38.487 -0.410 0.000 1.630 44 N HN 0.957 nan 8.380 nan 0.000 0.486 45 T N 2.212 116.415 114.554 -0.585 0.000 2.807 45 T HA 0.540 4.878 4.350 -0.020 0.000 0.279 45 T C -1.060 173.206 174.700 -0.722 0.000 0.993 45 T CA -0.179 61.581 62.100 -0.565 0.000 0.970 45 T CB 0.246 68.660 68.868 -0.757 0.000 0.950 45 T HN 0.259 nan 8.240 nan 0.000 0.441 46 F N 1.630 121.427 119.950 -0.254 0.000 2.469 46 F HA 0.599 5.118 4.527 -0.013 0.000 0.332 46 F C 0.203 175.790 175.800 -0.355 0.000 1.103 46 F CA -0.980 56.863 58.000 -0.261 0.000 0.979 46 F CB 1.571 40.496 39.000 -0.125 0.000 1.137 46 F HN 0.231 nan 8.300 nan 0.000 0.463 47 V N 4.493 124.327 119.914 -0.135 0.000 2.398 47 V HA 0.369 4.477 4.120 -0.020 0.000 0.286 47 V C -0.461 175.504 176.094 -0.214 0.000 1.026 47 V CA -0.475 61.757 62.300 -0.115 0.000 0.868 47 V CB 0.796 32.650 31.823 0.052 0.000 0.982 47 V HN 0.680 nan 8.190 nan 0.000 0.443 48 H N 6.267 125.375 119.070 0.064 0.000 2.565 48 H HA 0.546 5.091 4.556 -0.019 0.000 0.231 48 H C -0.509 174.835 175.328 0.027 0.000 1.692 48 H CA -0.270 55.797 56.048 0.031 0.000 1.269 48 H CB 0.245 29.998 29.762 -0.016 0.000 1.615 48 H HN 0.668 nan 8.280 nan 0.000 0.554 49 E N 0.735 120.989 120.200 0.090 0.000 2.429 49 E HA 0.168 4.506 4.350 -0.020 0.000 0.276 49 E C -0.160 176.472 176.600 0.052 0.000 0.953 49 E CA -0.751 55.690 56.400 0.068 0.000 0.787 49 E CB 2.064 31.798 29.700 0.057 0.000 1.307 49 E HN 0.400 nan 8.360 nan 0.000 0.458 50 S N 0.379 116.104 115.700 0.042 0.000 2.568 50 S HA 0.009 4.467 4.470 -0.020 0.000 0.282 50 S C 1.225 175.842 174.600 0.028 0.000 1.338 50 S CA -0.485 57.734 58.200 0.033 0.000 1.045 50 S CB 0.548 63.764 63.200 0.027 0.000 0.873 50 S HN 0.544 nan 8.310 nan 0.000 0.516 51 L N 2.869 124.106 121.223 0.024 0.000 2.042 51 L HA -0.005 4.323 4.340 -0.020 0.000 0.210 51 L C 2.550 179.427 176.870 0.011 0.000 1.076 51 L CA 2.492 57.342 54.840 0.017 0.000 0.749 51 L CB -1.554 40.513 42.059 0.013 0.000 0.893 51 L HN 0.963 nan 8.230 nan 0.000 0.432 52 A N -1.288 121.539 122.820 0.011 0.000 1.968 52 A HA -0.146 4.162 4.320 -0.020 0.000 0.217 52 A C 1.909 179.498 177.584 0.008 0.000 1.169 52 A CA 1.513 53.555 52.037 0.007 0.000 0.638 52 A CB -0.620 18.385 19.000 0.009 0.000 0.812 52 A HN 0.511 nan 8.150 nan 0.000 0.446 53 D N -0.323 120.086 120.400 0.015 0.000 2.183 53 D HA -0.059 4.569 4.640 -0.020 0.000 0.203 53 D C 1.992 178.300 176.300 0.013 0.000 0.969 53 D CA 1.096 55.107 54.000 0.018 0.000 0.842 53 D CB -0.204 40.612 40.800 0.027 0.000 0.957 53 D HN 0.235 nan 8.370 nan 0.000 0.484 54 V N 0.832 120.755 119.914 0.016 0.000 2.379 54 V HA -0.215 3.893 4.120 -0.020 0.000 0.245 54 V C 2.353 178.441 176.094 -0.010 0.000 1.044 54 V CA 1.443 63.752 62.300 0.015 0.000 1.036 54 V CB -0.491 31.351 31.823 0.032 0.000 0.664 54 V HN 0.176 nan 8.190 nan 0.000 0.453 55 Q N 0.001 119.791 119.800 -0.016 0.000 2.226 55 Q HA -0.110 4.218 4.340 -0.020 0.000 0.204 55 Q C 2.335 178.306 176.000 -0.047 0.000 0.975 55 Q CA 1.462 57.243 55.803 -0.036 0.000 0.866 55 Q CB -0.392 28.331 28.738 -0.026 0.000 0.915 55 Q HN 0.669 nan 8.270 nan 0.000 0.440 56 A N 0.395 123.196 122.820 -0.031 0.000 2.125 56 A HA -0.110 4.199 4.320 -0.020 0.000 0.219 56 A C 2.182 179.723 177.584 -0.072 0.000 1.156 56 A CA 0.916 52.931 52.037 -0.036 0.000 0.671 56 A CB -0.401 18.594 19.000 -0.008 0.000 0.794 56 A HN 0.214 nan 8.150 nan 0.000 0.459 57 V N -1.158 118.708 119.914 -0.080 0.000 2.720 57 V HA -0.270 3.838 4.120 -0.020 0.000 0.256 57 V C 2.232 178.228 176.094 -0.163 0.000 1.082 57 V CA 1.656 63.892 62.300 -0.107 0.000 1.101 57 V CB -1.074 30.710 31.823 -0.064 0.000 0.693 57 V HN 0.709 nan 8.190 nan 0.000 0.479 58 c N 0.834 119.295 118.600 -0.232 0.000 2.466 58 c HA -0.012 4.547 4.570 -0.020 0.000 0.283 58 c C 2.232 175.934 174.090 -0.648 0.000 1.472 58 c CA 1.041 57.071 56.329 -0.499 0.000 1.765 58 c CB -1.528 40.785 42.510 -0.329 0.000 1.724 58 c HN 0.716 nan 8.230 nan 0.000 0.560 59 S N -1.513 113.997 115.700 -0.317 0.000 2.741 59 S HA 0.256 4.714 4.470 -0.020 0.000 0.247 59 S C 0.210 174.761 174.600 -0.081 0.000 1.050 59 S CA -0.445 57.638 58.200 -0.196 0.000 1.025 59 S CB -0.013 63.137 63.200 -0.084 0.000 0.897 59 S HN 0.674 nan 8.310 nan 0.000 0.508 60 Q N 1.092 120.819 119.800 -0.123 0.000 3.065 60 Q HA 0.416 4.744 4.340 -0.020 0.000 0.207 60 Q C -0.446 175.511 176.000 -0.071 0.000 1.165 60 Q CA -0.808 54.798 55.803 -0.328 0.000 0.371 60 Q CB 0.073 28.372 28.738 -0.731 0.000 5.665 60 Q HN 0.143 nan 8.270 nan 0.000 0.313 61 K N 2.379 122.680 120.400 -0.164 0.000 2.338 61 K HA 0.059 4.367 4.320 -0.020 0.000 0.290 61 K C -0.596 176.004 176.600 -0.001 0.000 1.069 61 K CA 0.222 56.536 56.287 0.044 0.000 0.941 61 K CB -0.269 32.270 32.500 0.065 0.000 1.023 61 K HN 0.404 nan 8.250 nan 0.000 0.477 62 N N 3.671 122.341 118.700 -0.050 0.000 2.483 62 N HA 0.157 4.885 4.740 -0.020 0.000 0.264 62 N C -0.677 174.669 175.510 -0.272 0.000 1.197 62 N CA -0.084 52.728 53.050 -0.397 0.000 0.927 62 N CB 0.491 38.818 38.487 -0.267 0.000 1.065 62 N HN 0.370 nan 8.380 nan 0.000 0.461 63 V N 0.005 119.717 119.914 -0.336 0.000 3.159 63 V HA 0.790 4.898 4.120 -0.020 0.000 0.308 63 V C -0.250 175.730 176.094 -0.191 0.000 1.190 63 V CA -1.261 60.921 62.300 -0.196 0.000 1.037 63 V CB 0.971 32.707 31.823 -0.145 0.000 1.060 63 V HN 0.705 nan 8.190 nan 0.000 0.437 64 A N 0.511 123.258 122.820 -0.122 0.000 2.371 64 A HA 0.631 4.939 4.320 -0.020 0.000 0.257 64 A C 0.378 177.908 177.584 -0.089 0.000 1.089 64 A CA -0.140 51.840 52.037 -0.095 0.000 0.794 64 A CB 0.061 19.022 19.000 -0.065 0.000 1.029 64 A HN 1.182 nan 8.150 nan 0.000 0.488 65 c N 1.133 119.688 118.600 -0.075 0.000 2.500 65 c HA 0.237 4.795 4.570 -0.020 0.000 0.367 65 c C 2.044 176.104 174.090 -0.050 0.000 1.283 65 c CA -0.610 55.681 56.329 -0.063 0.000 2.456 65 c CB 0.405 42.885 42.510 -0.050 0.000 2.457 65 c HN 1.029 nan 8.230 nan 0.000 0.632 66 K N 1.618 121.991 120.400 -0.045 0.000 2.160 66 K HA -0.193 4.115 4.320 -0.020 0.000 0.206 66 K C 1.233 177.814 176.600 -0.032 0.000 1.047 66 K CA 1.995 58.261 56.287 -0.035 0.000 0.930 66 K CB -0.298 32.185 32.500 -0.029 0.000 0.720 66 K HN 0.767 nan 8.250 nan 0.000 0.450 67 N N -0.112 118.567 118.700 -0.035 0.000 2.434 67 N HA 0.001 4.729 4.740 -0.020 0.000 0.196 67 N C 0.950 176.443 175.510 -0.029 0.000 1.183 67 N CA 0.869 53.899 53.050 -0.032 0.000 0.849 67 N CB 0.336 38.800 38.487 -0.038 0.000 0.992 67 N HN 0.277 nan 8.380 nan 0.000 0.460 68 G N -0.799 107.983 108.800 -0.031 0.000 2.212 68 G HA2 -0.383 3.565 3.960 -0.020 0.000 0.266 68 G HA3 -0.383 3.565 3.960 -0.020 0.000 0.266 68 G C 0.056 174.939 174.900 -0.029 0.000 0.978 68 G CA 0.619 45.702 45.100 -0.029 0.000 0.632 68 G HN 0.579 nan 8.290 nan 0.000 0.537 69 Q N 0.179 119.962 119.800 -0.027 0.000 2.443 69 Q HA 0.550 4.879 4.340 -0.020 0.000 0.232 69 Q C 1.526 177.508 176.000 -0.031 0.000 1.026 69 Q CA 1.108 56.900 55.803 -0.019 0.000 0.924 69 Q CB 0.601 29.334 28.738 -0.009 0.000 1.256 69 Q HN 0.428 nan 8.270 nan 0.000 0.519 70 T N -1.878 112.662 114.554 -0.024 0.000 3.215 70 T HA 0.138 4.476 4.350 -0.020 0.000 0.271 70 T C 0.086 174.747 174.700 -0.065 0.000 1.012 70 T CA -0.429 61.638 62.100 -0.055 0.000 0.899 70 T CB -0.247 68.596 68.868 -0.042 0.000 1.089 70 T HN 0.618 nan 8.240 nan 0.000 0.552 71 N N 0.486 119.180 118.700 -0.009 0.000 2.376 71 N HA 0.152 4.880 4.740 -0.020 0.000 0.249 71 N C -0.421 175.103 175.510 0.023 0.000 1.140 71 N CA -0.443 52.662 53.050 0.092 0.000 0.870 71 N CB -0.660 37.938 38.487 0.185 0.000 1.124 71 N HN 0.275 nan 8.380 nan 0.000 0.505 72 c N 0.454 118.937 118.600 -0.194 0.000 2.365 72 c HA 0.612 5.170 4.570 -0.020 0.000 0.349 72 c C -0.696 173.082 174.090 -0.520 0.000 1.191 72 c CA -0.352 55.871 56.329 -0.178 0.000 2.114 72 c CB -0.136 42.291 42.510 -0.138 0.000 2.367 72 c HN 0.430 nan 8.230 nan 0.000 0.530 73 Y N 0.522 120.780 120.300 -0.071 0.000 2.470 73 Y HA 0.481 5.019 4.550 -0.020 0.000 0.341 73 Y C -0.138 175.693 175.900 -0.115 0.000 1.021 73 Y CA -0.492 57.560 58.100 -0.080 0.000 1.025 73 Y CB 1.265 39.682 38.460 -0.072 0.000 1.266 73 Y HN 0.620 nan 8.280 nan 0.000 0.448 74 Q N 2.039 121.833 119.800 -0.011 0.000 2.316 74 Q HA 0.551 4.879 4.340 -0.020 0.000 0.264 74 Q C -0.732 175.231 176.000 -0.062 0.000 0.987 74 Q CA -0.884 54.894 55.803 -0.042 0.000 0.852 74 Q CB 1.353 30.055 28.738 -0.061 0.000 1.287 74 Q HN 0.792 nan 8.270 nan 0.000 0.448 75 S N 3.018 118.712 115.700 -0.009 0.000 2.562 75 S HA 0.046 4.504 4.470 -0.020 0.000 0.281 75 S C 0.420 175.102 174.600 0.137 0.000 1.333 75 S CA -0.361 57.833 58.200 -0.009 0.000 1.052 75 S CB 0.328 63.557 63.200 0.049 0.000 0.884 75 S HN 0.658 nan 8.310 nan 0.000 0.506 76 Y N 1.837 122.223 120.300 0.144 0.000 2.224 76 Y HA 0.068 4.607 4.550 -0.018 0.000 0.289 76 Y C 1.906 177.938 175.900 0.220 0.000 1.146 76 Y CA 0.873 59.061 58.100 0.147 0.000 1.182 76 Y CB -0.656 37.856 38.460 0.088 0.000 0.983 76 Y HN 0.732 nan 8.280 nan 0.000 0.524 77 S N -0.870 115.003 115.700 0.288 0.000 2.704 77 S HA 0.460 4.918 4.470 -0.020 0.000 0.305 77 S C -0.056 174.447 174.600 -0.162 0.000 1.107 77 S CA -0.578 57.684 58.200 0.102 0.000 0.993 77 S CB 0.712 63.961 63.200 0.081 0.000 1.110 77 S HN 0.265 nan 8.310 nan 0.000 0.534 78 T N 1.155 115.503 114.554 -0.342 0.000 2.899 78 T HA 0.580 4.919 4.350 -0.020 0.000 0.295 78 T C -0.098 174.535 174.700 -0.113 0.000 1.033 78 T CA -0.480 61.410 62.100 -0.352 0.000 1.084 78 T CB 0.239 68.928 68.868 -0.297 0.000 0.979 78 T HN 0.568 nan 8.240 nan 0.000 0.532 79 M N 1.735 121.301 119.600 -0.056 0.000 2.591 79 M HA 0.373 4.841 4.480 -0.020 0.000 0.306 79 M C 0.231 176.555 176.300 0.041 0.000 1.190 79 M CA -0.911 54.397 55.300 0.013 0.000 0.889 79 M CB 2.555 35.181 32.600 0.043 0.000 1.728 79 M HN 0.759 nan 8.290 nan 0.000 0.458 80 S N 2.860 118.600 115.700 0.067 0.000 2.481 80 S HA 0.447 4.905 4.470 -0.020 0.000 0.282 80 S C -0.715 173.993 174.600 0.181 0.000 1.243 80 S CA -0.477 57.787 58.200 0.107 0.000 1.078 80 S CB -0.581 62.682 63.200 0.105 0.000 0.916 80 S HN 0.478 nan 8.310 nan 0.000 0.495 81 I N 2.195 122.864 120.570 0.164 0.000 2.828 81 I HA 0.679 4.837 4.170 -0.020 0.000 0.302 81 I C -0.594 175.623 176.117 0.167 0.000 1.101 81 I CA -0.596 60.791 61.300 0.146 0.000 1.031 81 I CB 2.416 40.483 38.000 0.112 0.000 1.231 81 I HN 0.305 nan 8.210 nan 0.000 0.427 82 T N 2.848 117.504 114.554 0.170 0.000 2.786 82 T HA 0.398 4.736 4.350 -0.020 0.000 0.283 82 T C -0.987 173.808 174.700 0.159 0.000 0.992 82 T CA -0.440 61.770 62.100 0.183 0.000 0.954 82 T CB 0.713 69.725 68.868 0.239 0.000 0.934 82 T HN 0.544 nan 8.240 nan 0.000 0.440 83 D N 1.997 122.466 120.400 0.114 0.000 2.256 83 D HA 0.332 4.960 4.640 -0.020 0.000 0.250 83 D C -0.428 175.948 176.300 0.128 0.000 1.093 83 D CA -0.160 53.889 54.000 0.081 0.000 0.882 83 D CB 1.323 42.166 40.800 0.071 0.000 1.185 83 D HN 0.473 nan 8.370 nan 0.000 0.437 84 c N 2.608 121.272 118.600 0.107 0.000 2.319 84 c HA 0.553 5.112 4.570 -0.020 0.000 0.323 84 c C 0.369 174.592 174.090 0.221 0.000 1.277 84 c CA -0.790 55.632 56.329 0.156 0.000 1.517 84 c CB 0.641 43.161 42.510 0.017 0.000 2.206 84 c HN 0.560 nan 8.230 nan 0.000 0.486 85 R N 2.084 122.777 120.500 0.320 0.000 2.574 85 R HA 0.330 4.658 4.340 -0.020 0.000 0.288 85 R C -0.593 175.827 176.300 0.200 0.000 1.004 85 R CA -0.348 55.906 56.100 0.256 0.000 0.895 85 R CB 1.135 31.512 30.300 0.129 0.000 1.191 85 R HN 0.827 nan 8.270 nan 0.000 0.444 86 E N 1.993 122.211 120.200 0.030 0.000 2.452 86 E HA -0.021 4.317 4.350 -0.020 0.000 0.261 86 E C 0.001 176.519 176.600 -0.136 0.000 0.987 86 E CA 0.506 56.727 56.400 -0.299 0.000 0.926 86 E CB 0.805 30.345 29.700 -0.268 0.000 0.934 86 E HN 0.630 nan 8.360 nan 0.000 0.452 87 T N 0.139 114.597 114.554 -0.159 0.000 2.748 87 T HA 0.111 4.449 4.350 -0.020 0.000 0.304 87 T C 1.359 176.018 174.700 -0.069 0.000 1.041 87 T CA -0.380 61.674 62.100 -0.077 0.000 1.033 87 T CB 1.188 70.015 68.868 -0.067 0.000 0.995 87 T HN 0.520 nan 8.240 nan 0.000 0.536 88 G N 0.141 108.917 108.800 -0.039 0.000 2.443 88 G HA2 -0.129 3.819 3.960 -0.020 0.000 0.219 88 G HA3 -0.129 3.819 3.960 -0.020 0.000 0.219 88 G C 1.552 176.432 174.900 -0.034 0.000 1.131 88 G CA 0.587 45.669 45.100 -0.030 0.000 0.775 88 G HN 0.882 nan 8.290 nan 0.000 0.547 89 S N -0.367 115.309 115.700 -0.040 0.000 2.603 89 S HA 0.225 4.684 4.470 -0.020 0.000 0.220 89 S C 1.150 175.719 174.600 -0.052 0.000 0.967 89 S CA 0.207 58.384 58.200 -0.039 0.000 0.920 89 S CB 0.171 63.351 63.200 -0.033 0.000 0.773 89 S HN 0.208 nan 8.310 nan 0.000 0.529 90 S N 2.316 117.969 115.700 -0.079 0.000 2.545 90 S HA 0.465 4.923 4.470 -0.020 0.000 0.275 90 S C -0.476 174.091 174.600 -0.055 0.000 1.299 90 S CA -0.686 57.455 58.200 -0.099 0.000 1.048 90 S CB 0.225 63.308 63.200 -0.195 0.000 0.938 90 S HN 0.632 nan 8.310 nan 0.000 0.496 91 K N 3.121 123.501 120.400 -0.033 0.000 2.535 91 K HA 0.330 4.638 4.320 -0.020 0.000 0.251 91 K C -1.466 175.157 176.600 0.038 0.000 0.942 91 K CA -0.926 55.369 56.287 0.013 0.000 0.798 91 K CB 0.582 33.086 32.500 0.007 0.000 1.267 91 K HN 0.474 nan 8.250 nan 0.000 0.434 92 Y N 4.756 125.047 120.300 -0.015 0.000 2.610 92 Y HA 0.088 4.627 4.550 -0.018 0.000 0.332 92 Y C -1.315 174.584 175.900 -0.003 0.000 1.201 92 Y CA -0.986 57.112 58.100 -0.002 0.000 1.465 92 Y CB 0.913 39.376 38.460 0.005 0.000 1.283 92 Y HN 0.659 nan 8.280 nan 0.000 0.563 93 P HA 0.023 nan 4.420 nan 0.000 0.245 93 P C -0.735 176.313 177.300 -0.420 0.000 1.206 93 P CA 0.594 63.074 63.100 -1.035 0.000 0.781 93 P CB 0.257 31.397 31.700 -0.934 0.000 0.994 94 N N 0.294 118.868 118.700 -0.209 0.000 3.188 94 N HA 0.111 4.839 4.740 -0.020 0.000 0.279 94 N C -0.284 175.185 175.510 -0.067 0.000 1.213 94 N CA -0.160 52.823 53.050 -0.111 0.000 1.138 94 N CB -0.621 37.816 38.487 -0.084 0.000 1.417 94 N HN 0.137 nan 8.380 nan 0.000 0.526 95 c N 1.113 119.696 118.600 -0.029 0.000 2.662 95 c HA 0.605 5.163 4.570 -0.020 0.000 0.420 95 c C 1.007 175.049 174.090 -0.080 0.000 1.314 95 c CA -0.890 55.415 56.329 -0.039 0.000 1.963 95 c CB -0.990 41.600 42.510 0.133 0.000 2.686 95 c HN 0.591 nan 8.230 nan 0.000 0.609 96 A N 2.621 125.268 122.820 -0.289 0.000 2.422 96 A HA 0.800 5.108 4.320 -0.020 0.000 0.302 96 A C -1.487 175.814 177.584 -0.472 0.000 1.041 96 A CA -0.388 51.526 52.037 -0.205 0.000 0.708 96 A CB 0.774 19.704 19.000 -0.117 0.000 1.257 96 A HN 0.791 nan 8.150 nan 0.000 0.414 97 Y N 0.744 121.065 120.300 0.034 0.000 2.462 97 Y HA 0.518 5.053 4.550 -0.024 0.000 0.346 97 Y C 0.280 176.210 175.900 0.050 0.000 0.976 97 Y CA -0.609 57.519 58.100 0.046 0.000 1.044 97 Y CB 2.270 40.768 38.460 0.062 0.000 1.230 97 Y HN 0.691 nan 8.280 nan 0.000 0.455 98 K N 1.569 122.080 120.400 0.185 0.000 2.201 98 K HA 0.414 4.722 4.320 -0.020 0.000 0.278 98 K C -0.951 175.755 176.600 0.176 0.000 1.027 98 K CA -0.261 56.110 56.287 0.140 0.000 0.909 98 K CB 0.729 33.284 32.500 0.091 0.000 1.062 98 K HN 0.708 nan 8.250 nan 0.000 0.465 99 T N 3.119 117.763 114.554 0.150 0.000 2.749 99 T HA 0.222 4.560 4.350 -0.020 0.000 0.287 99 T C -0.824 173.939 174.700 0.106 0.000 0.970 99 T CA -0.367 61.826 62.100 0.154 0.000 0.980 99 T CB 1.217 70.183 68.868 0.164 0.000 0.924 99 T HN 0.486 nan 8.240 nan 0.000 0.456 100 T N 3.856 118.471 114.554 0.100 0.000 2.833 100 T HA 0.370 4.708 4.350 -0.020 0.000 0.297 100 T C -0.331 174.406 174.700 0.061 0.000 1.015 100 T CA -0.737 61.405 62.100 0.070 0.000 0.963 100 T CB 1.509 70.418 68.868 0.068 0.000 0.955 100 T HN 0.432 nan 8.240 nan 0.000 0.449 101 Q N 2.473 122.292 119.800 0.033 0.000 2.243 101 Q HA 0.743 5.072 4.340 -0.020 0.000 0.252 101 Q C -0.912 175.104 176.000 0.026 0.000 0.909 101 Q CA -0.313 55.501 55.803 0.018 0.000 0.922 101 Q CB 0.973 29.689 28.738 -0.036 0.000 1.215 101 Q HN 0.891 nan 8.270 nan 0.000 0.427 102 A N 3.858 126.702 122.820 0.040 0.000 2.599 102 A HA 0.622 4.930 4.320 -0.020 0.000 0.290 102 A C -1.522 176.086 177.584 0.039 0.000 1.101 102 A CA -0.920 51.140 52.037 0.037 0.000 0.674 102 A CB 1.440 20.470 19.000 0.049 0.000 1.277 102 A HN 0.777 nan 8.150 nan 0.000 0.419 103 N N 1.309 120.023 118.700 0.024 0.000 2.479 103 N HA 0.422 5.150 4.740 -0.020 0.000 0.261 103 N C -1.266 174.238 175.510 -0.009 0.000 0.979 103 N CA -0.196 52.858 53.050 0.008 0.000 0.930 103 N CB 1.459 39.940 38.487 -0.009 0.000 1.172 103 N HN 0.539 nan 8.380 nan 0.000 0.499 104 K N 0.827 121.223 120.400 -0.007 0.000 2.480 104 K HA 0.382 4.690 4.320 -0.020 0.000 0.258 104 K C -0.731 175.831 176.600 -0.064 0.000 0.990 104 K CA -0.797 55.486 56.287 -0.008 0.000 0.857 104 K CB 2.173 34.720 32.500 0.078 0.000 1.384 104 K HN 0.402 nan 8.250 nan 0.000 0.446 105 H N 1.806 120.903 119.070 0.046 0.000 2.683 105 H HA 0.183 4.727 4.556 -0.021 0.000 0.339 105 H C 0.173 175.501 175.328 -0.001 0.000 1.081 105 H CA 0.046 56.110 56.048 0.026 0.000 1.432 105 H CB 0.686 30.457 29.762 0.015 0.000 1.462 105 H HN 0.494 nan 8.280 nan 0.000 0.557 106 I N 0.454 121.063 120.570 0.064 0.000 2.577 106 I HA 0.494 4.652 4.170 -0.020 0.000 0.305 106 I C -0.624 175.388 176.117 -0.174 0.000 0.986 106 I CA -0.948 60.295 61.300 -0.095 0.000 1.189 106 I CB 1.346 39.302 38.000 -0.075 0.000 1.355 106 I HN 0.263 nan 8.210 nan 0.000 0.476 107 I N 5.592 125.947 120.570 -0.358 0.000 2.418 107 I HA 0.481 4.639 4.170 -0.020 0.000 0.287 107 I C -0.402 175.496 176.117 -0.366 0.000 1.008 107 I CA -0.626 60.518 61.300 -0.260 0.000 1.104 107 I CB 1.968 39.853 38.000 -0.192 0.000 1.264 107 I HN 0.564 nan 8.210 nan 0.000 0.438 108 V N 2.671 122.470 119.914 -0.192 0.000 2.914 108 V HA 0.973 5.081 4.120 -0.020 0.000 0.314 108 V C -0.135 175.947 176.094 -0.019 0.000 1.084 108 V CA -0.880 61.339 62.300 -0.135 0.000 0.963 108 V CB 1.670 33.436 31.823 -0.095 0.000 1.025 108 V HN 0.751 nan 8.190 nan 0.000 0.432 109 A N 2.063 124.886 122.820 0.005 0.000 2.301 109 A HA 0.775 5.083 4.320 -0.020 0.000 0.312 109 A C -0.137 177.424 177.584 -0.040 0.000 1.182 109 A CA -0.332 51.725 52.037 0.034 0.000 0.826 109 A CB 0.527 19.575 19.000 0.079 0.000 1.134 109 A HN 1.140 nan 8.150 nan 0.000 0.501 110 c N 1.391 119.919 118.600 -0.119 0.000 2.493 110 c HA 0.865 5.423 4.570 -0.020 0.000 0.326 110 c C 0.155 173.902 174.090 -0.570 0.000 1.200 110 c CA -0.447 55.590 56.329 -0.485 0.000 1.739 110 c CB 0.965 42.911 42.510 -0.940 0.000 2.300 110 c HN 0.975 nan 8.230 nan 0.000 0.500 111 E N -0.010 119.897 120.200 -0.489 0.000 2.423 111 E HA 0.588 4.926 4.350 -0.020 0.000 0.280 111 E C -0.252 176.317 176.600 -0.052 0.000 1.030 111 E CA -0.161 56.144 56.400 -0.158 0.000 0.812 111 E CB 2.333 32.017 29.700 -0.027 0.000 1.313 111 E HN 1.273 nan 8.360 nan 0.000 0.456 112 G N 1.441 110.312 108.800 0.118 0.000 2.685 112 G HA2 -0.163 3.785 3.960 -0.020 0.000 0.387 112 G HA3 -0.163 3.785 3.960 -0.020 0.000 0.387 112 G C -1.016 173.994 174.900 0.184 0.000 1.324 112 G CA -0.230 44.934 45.100 0.108 0.000 0.878 112 G HN 0.587 nan 8.290 nan 0.000 0.527 113 N N 0.852 119.612 118.700 0.101 0.000 2.558 113 N HA 0.618 5.346 4.740 -0.020 0.000 0.285 113 N C -1.799 173.740 175.510 0.048 0.000 1.112 113 N CA -0.814 52.284 53.050 0.081 0.000 0.857 113 N CB 1.496 40.011 38.487 0.047 0.000 1.376 113 N HN 0.709 nan 8.380 nan 0.000 0.526 114 P HA 0.080 nan 4.420 nan 0.000 0.271 114 P C -1.003 176.358 177.300 0.102 0.000 1.218 114 P CA -0.066 63.070 63.100 0.060 0.000 0.780 114 P CB 0.418 32.136 31.700 0.030 0.000 0.901 115 Y N 3.108 123.379 120.300 -0.049 0.000 2.674 115 Y HA 0.271 4.811 4.550 -0.018 0.000 0.354 115 Y C 0.329 176.181 175.900 -0.079 0.000 1.089 115 Y CA -0.206 57.855 58.100 -0.065 0.000 1.444 115 Y CB -0.381 38.023 38.460 -0.093 0.000 1.187 115 Y HN 0.222 nan 8.280 nan 0.000 0.523 116 V N 4.146 123.940 119.914 -0.200 0.000 3.102 116 V HA 0.727 4.835 4.120 -0.020 0.000 0.312 116 V C -2.901 173.053 176.094 -0.234 0.000 1.135 116 V CA -3.390 58.807 62.300 -0.170 0.000 1.022 116 V CB 2.005 33.776 31.823 -0.087 0.000 1.056 116 V HN 0.434 nan 8.190 nan 0.000 0.436 117 P HA 0.260 nan 4.420 nan 0.000 0.267 117 P C 0.544 177.755 177.300 -0.148 0.000 1.205 117 P CA 0.248 63.262 63.100 -0.142 0.000 0.765 117 P CB 1.000 32.655 31.700 -0.075 0.000 0.828 118 V N -0.139 119.665 119.914 -0.184 0.000 3.612 118 V HA 0.337 4.445 4.120 -0.020 0.000 0.268 118 V C 0.281 176.032 176.094 -0.573 0.000 1.365 118 V CA 0.681 62.796 62.300 -0.309 0.000 1.044 118 V CB -0.438 31.221 31.823 -0.275 0.000 0.820 118 V HN 0.447 nan 8.190 nan 0.000 0.444 119 H N -0.455 118.613 119.070 -0.004 0.000 2.930 119 H HA 0.509 5.065 4.556 0.001 0.000 0.371 119 H C -1.912 173.456 175.328 0.066 0.000 1.169 119 H CA -0.845 55.222 56.048 0.031 0.000 1.157 119 H CB 2.465 32.234 29.762 0.011 0.000 1.789 119 H HN 0.258 nan 8.280 nan 0.000 0.547 120 F N 1.758 121.761 119.950 0.089 0.000 2.391 120 F HA 0.105 4.616 4.527 -0.028 0.000 0.359 120 F C 0.984 176.806 175.800 0.037 0.000 1.122 120 F CA -0.187 57.831 58.000 0.029 0.000 1.120 120 F CB 0.703 39.695 39.000 -0.014 0.000 1.142 120 F HN 0.564 nan 8.300 nan 0.000 0.483 121 D N 3.417 123.717 120.400 -0.166 0.000 2.277 121 D HA 0.396 5.024 4.640 -0.020 0.000 0.209 121 D C -0.182 176.073 176.300 -0.075 0.000 0.970 121 D CA 1.054 55.005 54.000 -0.081 0.000 0.874 121 D CB 0.470 41.208 40.800 -0.103 0.000 0.982 121 D HN 0.625 nan 8.370 nan 0.000 0.504 122 A N -1.496 121.186 122.820 -0.231 0.000 2.441 122 A HA 0.564 4.872 4.320 -0.020 0.000 0.295 122 A C -1.375 176.125 177.584 -0.140 0.000 0.992 122 A CA -0.697 51.302 52.037 -0.063 0.000 0.603 122 A CB 0.566 19.546 19.000 -0.033 0.000 1.385 122 A HN -0.074 nan 8.150 nan 0.000 0.470 123 S N -0.765 114.983 115.700 0.080 0.000 2.526 123 S HA 0.819 5.277 4.470 -0.020 0.000 0.293 123 S C -0.234 174.421 174.600 0.090 0.000 1.092 123 S CA 0.006 58.269 58.200 0.106 0.000 0.980 123 S CB 1.610 64.947 63.200 0.227 0.000 1.048 123 S HN 2.043 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.979 119.914 0.108 0.000 2.409 124 V HA 0.000 4.108 4.120 -0.020 0.000 0.244 124 V CA 0.000 62.366 62.300 0.110 0.000 1.235 124 V CB 0.000 31.856 31.823 0.055 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556