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 3lgn_1_A DATA FIRST_RESID -1 DATA SEQUENCE AHMFMAENRL QLQKGSAEET IERFYNRQGI ETIEGFQQMF VTKTLNTEDT DATA SEQUENCE DEVKILTIWE SEDSFNNWLN SDVFKEAHKN VRLKSDDDGQ QSPILSNKVF DATA SEQUENCE KYDIGYHYQK 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 -1 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.684 177.584 0.167 0.000 1.274 -1 A CA 0.000 52.063 52.037 0.043 0.000 0.836 -1 A CB 0.000 19.024 19.000 0.041 0.000 0.831 0 H N 1.493 120.619 119.070 0.093 0.000 2.652 0 H HA 0.404 4.976 4.556 0.027 0.000 0.349 0 H C 0.712 176.124 175.328 0.140 0.000 1.099 0 H CA -0.268 55.846 56.048 0.111 0.000 1.417 0 H CB 0.777 30.614 29.762 0.126 0.000 1.457 0 H HN 0.682 nan 8.280 nan 0.000 0.568 1 M N 2.188 121.936 119.600 0.246 0.000 2.219 1 M HA 0.034 4.527 4.480 0.022 0.000 0.307 1 M C -0.475 176.020 176.300 0.325 0.000 1.116 1 M CA 0.800 56.233 55.300 0.223 0.000 1.181 1 M CB 0.408 33.060 32.600 0.087 0.000 1.410 1 M HN 0.447 nan 8.290 nan 0.000 0.454 2 F N 1.932 122.005 119.950 0.205 0.000 2.565 2 F HA 0.640 5.178 4.527 0.018 0.000 0.313 2 F C -1.104 174.873 175.800 0.295 0.000 1.091 2 F CA -0.981 57.155 58.000 0.227 0.000 0.915 2 F CB 1.489 40.615 39.000 0.210 0.000 1.208 2 F HN 0.494 nan 8.300 nan 0.000 0.453 3 M N 5.452 124.691 119.600 -0.603 0.000 2.321 3 M HA 0.784 5.277 4.480 0.022 0.000 0.315 3 M C -1.804 174.105 176.300 -0.652 0.000 1.052 3 M CA -0.546 54.558 55.300 -0.326 0.000 0.936 3 M CB 1.626 34.167 32.600 -0.099 0.000 1.639 3 M HN 0.816 nan 8.290 nan 0.000 0.433 4 A N 3.948 126.627 122.820 -0.235 0.000 2.330 4 A HA 0.632 4.966 4.320 0.022 0.000 0.327 4 A C -1.151 176.517 177.584 0.140 0.000 1.155 4 A CA -0.568 51.339 52.037 -0.216 0.000 0.803 4 A CB 1.148 19.750 19.000 -0.663 0.000 1.208 4 A HN 0.866 nan 8.150 nan 0.000 0.477 5 E N 1.979 122.312 120.200 0.220 0.000 2.210 5 E HA 0.367 4.731 4.350 0.022 0.000 0.266 5 E C -1.329 175.475 176.600 0.340 0.000 0.883 5 E CA -0.646 55.943 56.400 0.314 0.000 0.761 5 E CB 1.094 31.046 29.700 0.419 0.000 1.156 5 E HN 0.594 nan 8.360 nan 0.000 0.412 6 N N 3.365 122.261 118.700 0.327 0.000 2.424 6 N HA 0.213 4.966 4.740 0.022 0.000 0.271 6 N C -1.424 174.249 175.510 0.272 0.000 0.985 6 N CA -0.505 52.736 53.050 0.319 0.000 0.921 6 N CB 1.071 39.774 38.487 0.360 0.000 1.149 6 N HN 0.447 nan 8.380 nan 0.000 0.492 7 R N 4.551 125.229 120.500 0.296 0.000 2.265 7 R HA 0.401 4.754 4.340 0.022 0.000 0.328 7 R C -0.928 175.490 176.300 0.197 0.000 0.969 7 R CA -0.529 55.717 56.100 0.243 0.000 0.832 7 R CB 0.425 30.916 30.300 0.319 0.000 1.139 7 R HN 0.524 nan 8.270 nan 0.000 0.457 8 L N 4.577 125.891 121.223 0.152 0.000 2.282 8 L HA 0.333 4.687 4.340 0.022 0.000 0.288 8 L C -0.071 176.863 176.870 0.107 0.000 1.033 8 L CA -0.919 54.003 54.840 0.137 0.000 0.807 8 L CB 1.683 43.829 42.059 0.145 0.000 1.209 8 L HN 0.434 nan 8.230 nan 0.000 0.423 9 Q N 4.993 124.853 119.800 0.099 0.000 2.296 9 Q HA 0.583 4.936 4.340 0.022 0.000 0.257 9 Q C -0.723 175.319 176.000 0.069 0.000 0.942 9 Q CA -0.090 55.759 55.803 0.078 0.000 0.939 9 Q CB 2.245 31.027 28.738 0.073 0.000 1.198 9 Q HN 0.538 nan 8.270 nan 0.000 0.429 10 L N 1.331 122.589 121.223 0.059 0.000 2.341 10 L HA 0.401 4.754 4.340 0.022 0.000 0.267 10 L C 0.349 177.244 176.870 0.042 0.000 1.009 10 L CA -1.042 53.830 54.840 0.054 0.000 0.819 10 L CB 1.784 43.877 42.059 0.057 0.000 1.323 10 L HN 0.401 nan 8.230 nan 0.000 0.425 11 Q N 1.268 121.091 119.800 0.038 0.000 2.349 11 Q HA 0.009 4.362 4.340 0.022 0.000 0.287 11 Q C -0.347 175.670 176.000 0.028 0.000 1.044 11 Q CA -0.118 55.703 55.803 0.030 0.000 0.918 11 Q CB 0.617 29.371 28.738 0.026 0.000 1.242 11 Q HN 0.182 nan 8.270 nan 0.000 0.405 12 K N 0.924 121.338 120.400 0.024 0.000 2.504 12 K HA -0.043 4.290 4.320 0.022 0.000 0.278 12 K C 0.792 177.404 176.600 0.020 0.000 1.025 12 K CA 1.550 57.849 56.287 0.021 0.000 1.093 12 K CB -0.355 32.156 32.500 0.018 0.000 0.873 12 K HN 0.785 nan 8.250 nan 0.000 0.483 13 G N 2.191 111.004 108.800 0.021 0.000 2.195 13 G HA2 -0.304 3.669 3.960 0.022 0.000 0.246 13 G HA3 -0.304 3.669 3.960 0.022 0.000 0.246 13 G C 0.590 175.503 174.900 0.022 0.000 0.984 13 G CA 0.750 45.861 45.100 0.020 0.000 0.633 13 G HN 0.939 nan 8.290 nan 0.000 0.525 14 S N -0.208 115.508 115.700 0.025 0.000 2.556 14 S HA 0.642 5.125 4.470 0.022 0.000 0.216 14 S C 2.301 176.922 174.600 0.034 0.000 0.970 14 S CA 1.023 59.240 58.200 0.028 0.000 0.912 14 S CB 0.529 63.747 63.200 0.030 0.000 0.790 14 S HN 1.616 nan 8.310 nan 0.000 0.504 15 A N 2.331 125.172 122.820 0.035 0.000 1.883 15 A HA -0.118 4.216 4.320 0.022 0.000 0.217 15 A C 2.092 179.700 177.584 0.040 0.000 1.186 15 A CA 1.884 53.945 52.037 0.040 0.000 0.624 15 A CB -0.802 18.219 19.000 0.034 0.000 0.822 15 A HN 0.526 nan 8.150 nan 0.000 0.444 16 E N 0.125 120.344 120.200 0.032 0.000 2.051 16 E HA -0.195 4.168 4.350 0.022 0.000 0.192 16 E C 2.072 178.676 176.600 0.006 0.000 0.991 16 E CA 1.527 57.945 56.400 0.030 0.000 0.799 16 E CB -0.359 29.361 29.700 0.034 0.000 0.748 16 E HN 0.905 nan 8.360 nan 0.000 0.449 17 E N 0.254 120.456 120.200 0.004 0.000 2.110 17 E HA -0.196 4.168 4.350 0.022 0.000 0.193 17 E C 1.615 178.202 176.600 -0.021 0.000 0.988 17 E CA 1.679 58.068 56.400 -0.019 0.000 0.804 17 E CB -0.417 29.278 29.700 -0.008 0.000 0.745 17 E HN 0.113 nan 8.360 nan 0.000 0.458 18 T N 1.692 116.262 114.554 0.028 0.000 2.777 18 T HA -0.051 4.313 4.350 0.022 0.000 0.266 18 T C 1.996 176.802 174.700 0.178 0.000 1.040 18 T CA 1.329 63.484 62.100 0.092 0.000 1.141 18 T CB -0.222 68.724 68.868 0.129 0.000 0.868 18 T HN 0.162 nan 8.240 nan 0.000 0.444 19 I N 1.150 121.791 120.570 0.117 0.000 2.264 19 I HA -0.176 4.007 4.170 0.022 0.000 0.248 19 I C 2.526 178.611 176.117 -0.054 0.000 1.111 19 I CA 1.354 62.731 61.300 0.128 0.000 1.382 19 I CB -0.417 37.622 38.000 0.066 0.000 1.060 19 I HN 0.336 nan 8.210 nan 0.000 0.418 20 E N 0.604 120.595 120.200 -0.348 0.000 2.267 20 E HA -0.212 4.151 4.350 0.022 0.000 0.197 20 E C 2.083 178.331 176.600 -0.588 0.000 0.998 20 E CA 0.716 56.556 56.400 -0.934 0.000 0.830 20 E CB -0.095 29.269 29.700 -0.559 0.000 0.751 20 E HN 0.483 nan 8.360 nan 0.000 0.491 21 R N -0.389 119.951 120.500 -0.266 0.000 2.285 21 R HA -0.052 4.302 4.340 0.022 0.000 0.213 21 R C 1.054 177.104 176.300 -0.417 0.000 1.068 21 R CA 0.675 56.585 56.100 -0.317 0.000 1.004 21 R CB 0.021 30.102 30.300 -0.364 0.000 0.873 21 R HN 0.169 nan 8.270 nan 0.000 0.467 22 F N -1.913 117.966 119.950 -0.119 0.000 2.695 22 F HA 0.122 4.662 4.527 0.022 0.000 0.303 22 F C 1.173 177.044 175.800 0.119 0.000 1.091 22 F CA -0.207 57.793 58.000 0.000 0.000 1.300 22 F CB 0.224 39.246 39.000 0.037 0.000 1.071 22 F HN -0.085 nan 8.300 nan 0.000 0.578 23 Y N 0.206 120.574 120.300 0.114 0.000 2.224 23 Y HA -0.116 4.447 4.550 0.022 0.000 0.289 23 Y C 0.973 176.887 175.900 0.023 0.000 1.146 23 Y CA 0.451 58.587 58.100 0.061 0.000 1.182 23 Y CB -0.969 37.514 38.460 0.038 0.000 0.983 23 Y HN -0.070 nan 8.280 nan 0.000 0.524 24 N N 1.478 120.271 118.700 0.155 0.000 2.426 24 N HA 0.107 4.860 4.740 0.022 0.000 0.275 24 N C -0.129 175.393 175.510 0.020 0.000 1.019 24 N CA -0.386 52.703 53.050 0.064 0.000 0.941 24 N CB 1.120 39.624 38.487 0.029 0.000 1.123 24 N HN -0.022 nan 8.380 nan 0.000 0.486 25 R N 1.459 121.966 120.500 0.012 0.000 2.594 25 R HA 0.077 4.430 4.340 0.022 0.000 0.272 25 R C 0.465 176.752 176.300 -0.023 0.000 1.074 25 R CA 0.221 56.313 56.100 -0.013 0.000 1.105 25 R CB 0.562 30.850 30.300 -0.021 0.000 1.008 25 R HN 0.618 nan 8.270 nan 0.000 0.472 26 Q N 0.363 120.147 119.800 -0.026 0.000 2.106 26 Q HA 0.233 4.586 4.340 0.022 0.000 0.273 26 Q C 0.480 176.503 176.000 0.039 0.000 0.853 26 Q CA 0.287 56.083 55.803 -0.011 0.000 1.118 26 Q CB 1.439 30.148 28.738 -0.049 0.000 1.240 26 Q HN 1.058 nan 8.270 nan 0.000 0.445 27 G N 0.829 109.645 108.800 0.026 0.000 2.316 27 G HA2 -0.258 3.716 3.960 0.022 0.000 0.203 27 G HA3 -0.258 3.716 3.960 0.022 0.000 0.203 27 G C 0.668 175.590 174.900 0.037 0.000 0.999 27 G CA 0.046 45.184 45.100 0.065 0.000 0.649 27 G HN 0.407 nan 8.290 nan 0.000 0.489 28 I N 1.881 122.401 120.570 -0.083 0.000 2.335 28 I HA -0.159 4.024 4.170 0.022 0.000 0.251 28 I C 2.732 178.508 176.117 -0.568 0.000 1.129 28 I CA 2.407 63.409 61.300 -0.496 0.000 1.402 28 I CB 0.034 37.405 38.000 -1.049 0.000 1.069 28 I HN 0.483 nan 8.210 nan 0.000 0.424 29 E N 0.391 120.393 120.200 -0.331 0.000 2.409 29 E HA -0.220 4.143 4.350 0.022 0.000 0.198 29 E C 1.650 178.268 176.600 0.030 0.000 1.024 29 E CA 1.609 57.958 56.400 -0.085 0.000 0.861 29 E CB -0.840 28.854 29.700 -0.011 0.000 0.788 29 E HN 0.616 nan 8.360 nan 0.000 0.521 30 T N -1.084 113.485 114.554 0.025 0.000 3.129 30 T HA 0.177 4.541 4.350 0.022 0.000 0.251 30 T C 0.989 175.762 174.700 0.121 0.000 1.117 30 T CA -0.422 61.723 62.100 0.075 0.000 1.034 30 T CB -0.112 68.800 68.868 0.074 0.000 0.968 30 T HN -0.030 nan 8.240 nan 0.000 0.526 31 I N 2.709 123.370 120.570 0.152 0.000 2.396 31 I HA 0.283 4.466 4.170 0.022 0.000 0.289 31 I C 0.608 176.885 176.117 0.267 0.000 1.056 31 I CA -0.888 60.561 61.300 0.249 0.000 1.365 31 I CB 0.552 38.783 38.000 0.386 0.000 1.407 31 I HN 0.409 nan 8.210 nan 0.000 0.509 32 E N 4.490 124.822 120.200 0.219 0.000 2.415 32 E HA 0.260 4.624 4.350 0.022 0.000 0.260 32 E C 1.060 177.818 176.600 0.264 0.000 1.016 32 E CA 0.861 57.376 56.400 0.192 0.000 0.924 32 E CB 0.351 30.133 29.700 0.137 0.000 0.961 32 E HN 0.899 nan 8.360 nan 0.000 0.459 33 G N 4.198 113.146 108.800 0.247 0.000 2.232 33 G HA2 -0.301 3.672 3.960 0.022 0.000 0.226 33 G HA3 -0.301 3.672 3.960 0.022 0.000 0.226 33 G C -0.029 175.086 174.900 0.358 0.000 0.996 33 G CA -0.081 45.203 45.100 0.306 0.000 0.626 33 G HN 0.583 nan 8.290 nan 0.000 0.509 34 F N 2.483 122.532 119.950 0.164 0.000 2.538 34 F HA 0.582 5.124 4.527 0.024 0.000 0.371 34 F C 1.264 176.904 175.800 -0.266 0.000 1.087 34 F CA 0.856 58.684 58.000 -0.286 0.000 1.250 34 F CB 0.924 39.652 39.000 -0.452 0.000 1.110 34 F HN 0.218 nan 8.300 nan 0.000 0.570 35 Q N 2.626 121.626 119.800 -1.334 0.000 2.644 35 Q HA 0.253 4.606 4.340 0.022 0.000 0.220 35 Q C -0.481 174.812 176.000 -1.178 0.000 0.866 35 Q CA 0.032 55.272 55.803 -0.938 0.000 0.915 35 Q CB 0.664 29.092 28.738 -0.515 0.000 1.191 35 Q HN 0.653 nan 8.270 nan 0.000 0.641 36 Q N 0.302 119.298 119.800 -1.341 0.000 2.418 36 Q HA 0.551 4.905 4.340 0.022 0.000 0.282 36 Q C -1.401 174.234 176.000 -0.607 0.000 1.044 36 Q CA -0.464 54.840 55.803 -0.832 0.000 0.813 36 Q CB 3.029 31.454 28.738 -0.522 0.000 1.428 36 Q HN 0.168 nan 8.270 nan 0.000 0.402 37 M N -0.359 119.021 119.600 -0.367 0.000 2.446 37 M HA 0.694 5.188 4.480 0.022 0.000 0.294 37 M C -1.732 174.335 176.300 -0.389 0.000 1.158 37 M CA -0.728 54.473 55.300 -0.165 0.000 0.899 37 M CB 1.840 34.490 32.600 0.084 0.000 1.687 37 M HN 0.423 nan 8.290 nan 0.000 0.455 38 F N 1.120 121.046 119.950 -0.040 0.000 2.540 38 F HA 0.741 5.280 4.527 0.020 0.000 0.317 38 F C -0.668 175.088 175.800 -0.074 0.000 1.104 38 F CA -0.949 57.022 58.000 -0.049 0.000 0.913 38 F CB 2.505 41.469 39.000 -0.060 0.000 1.170 38 F HN 0.354 nan 8.300 nan 0.000 0.450 39 V N 1.942 121.904 119.914 0.081 0.000 2.407 39 V HA 0.573 4.706 4.120 0.022 0.000 0.291 39 V C -0.311 175.782 176.094 -0.001 0.000 1.018 39 V CA -0.664 61.596 62.300 -0.067 0.000 0.842 39 V CB 1.694 33.381 31.823 -0.227 0.000 0.996 39 V HN 0.867 nan 8.190 nan 0.000 0.426 40 T N 1.464 116.007 114.554 -0.018 0.000 2.912 40 T HA 0.650 5.013 4.350 0.022 0.000 0.288 40 T C -0.747 173.947 174.700 -0.009 0.000 1.030 40 T CA -0.900 61.199 62.100 -0.001 0.000 1.020 40 T CB 2.341 71.199 68.868 -0.017 0.000 1.056 40 T HN 0.555 nan 8.240 nan 0.000 0.480 41 K N 1.584 121.985 120.400 0.002 0.000 2.274 41 K HA 0.416 4.750 4.320 0.022 0.000 0.262 41 K C -0.607 175.991 176.600 -0.003 0.000 0.961 41 K CA -0.504 55.786 56.287 0.005 0.000 0.833 41 K CB 1.235 33.745 32.500 0.016 0.000 1.102 41 K HN 0.770 nan 8.250 nan 0.000 0.436 42 T N 4.685 119.236 114.554 -0.005 0.000 2.870 42 T HA 0.168 4.531 4.350 0.022 0.000 0.300 42 T C 0.241 174.937 174.700 -0.006 0.000 0.989 42 T CA -0.195 61.898 62.100 -0.012 0.000 1.139 42 T CB 0.238 69.098 68.868 -0.013 0.000 0.920 42 T HN 0.408 nan 8.240 nan 0.000 0.537 43 L N 5.965 127.181 121.223 -0.011 0.000 2.259 43 L HA 0.470 4.823 4.340 0.022 0.000 0.288 43 L C 0.841 177.707 176.870 -0.008 0.000 1.051 43 L CA -0.429 54.406 54.840 -0.007 0.000 0.824 43 L CB -0.270 41.784 42.059 -0.009 0.000 1.206 43 L HN 0.830 nan 8.230 nan 0.000 0.429 44 N N 0.565 119.263 118.700 -0.003 0.000 3.449 44 N HA 0.298 5.051 4.740 0.022 0.000 0.312 44 N C -0.325 175.186 175.510 0.001 0.000 1.582 44 N CA -0.577 52.471 53.050 -0.003 0.000 0.850 44 N CB 1.678 40.163 38.487 -0.003 0.000 1.822 44 N HN 0.192 nan 8.380 nan 0.000 0.577 45 T N -2.657 111.898 114.554 0.002 0.000 3.228 45 T HA 0.228 4.591 4.350 0.022 0.000 0.278 45 T C -0.367 174.337 174.700 0.007 0.000 1.014 45 T CA -0.413 61.689 62.100 0.004 0.000 0.904 45 T CB -0.092 68.777 68.868 0.003 0.000 1.110 45 T HN 0.345 nan 8.240 nan 0.000 0.541 46 E N 2.809 123.013 120.200 0.008 0.000 2.392 46 E HA 0.151 4.514 4.350 0.022 0.000 0.256 46 E C 0.329 176.936 176.600 0.013 0.000 1.145 46 E CA -0.144 56.262 56.400 0.011 0.000 0.929 46 E CB 0.643 30.351 29.700 0.013 0.000 0.998 46 E HN 0.518 nan 8.360 nan 0.000 0.442 47 D N -1.447 118.962 120.400 0.015 0.000 2.319 47 D HA -0.034 4.619 4.640 0.022 0.000 0.230 47 D C 0.047 176.359 176.300 0.019 0.000 1.094 47 D CA -0.106 53.903 54.000 0.016 0.000 0.856 47 D CB -0.132 40.677 40.800 0.015 0.000 0.915 47 D HN 0.242 nan 8.370 nan 0.000 0.517 48 T N -3.428 111.139 114.554 0.022 0.000 2.907 48 T HA 0.500 4.863 4.350 0.022 0.000 0.292 48 T C -0.601 174.114 174.700 0.026 0.000 1.043 48 T CA -1.044 61.072 62.100 0.026 0.000 1.003 48 T CB 2.056 70.943 68.868 0.031 0.000 1.084 48 T HN -0.263 nan 8.240 nan 0.000 0.483 49 D N 0.789 121.207 120.400 0.030 0.000 2.312 49 D HA 0.441 5.094 4.640 0.022 0.000 0.248 49 D C -0.267 176.054 176.300 0.036 0.000 1.086 49 D CA -0.233 53.785 54.000 0.030 0.000 0.948 49 D CB 1.170 41.989 40.800 0.032 0.000 1.162 49 D HN 0.744 nan 8.370 nan 0.000 0.446 50 E N 0.721 120.939 120.200 0.031 0.000 2.241 50 E HA 0.450 4.813 4.350 0.022 0.000 0.263 50 E C -1.740 174.878 176.600 0.029 0.000 0.882 50 E CA -0.659 55.762 56.400 0.035 0.000 0.769 50 E CB 1.332 31.048 29.700 0.027 0.000 1.185 50 E HN 0.061 nan 8.360 nan 0.000 0.415 51 V N 4.733 124.670 119.914 0.039 0.000 2.495 51 V HA 0.417 4.550 4.120 0.022 0.000 0.298 51 V C -0.449 175.657 176.094 0.020 0.000 1.031 51 V CA -0.724 61.587 62.300 0.018 0.000 0.871 51 V CB 1.807 33.642 31.823 0.020 0.000 0.988 51 V HN 0.612 nan 8.190 nan 0.000 0.432 52 K N 4.564 124.960 120.400 -0.006 0.000 2.221 52 K HA 0.687 5.020 4.320 0.022 0.000 0.258 52 K C -1.418 175.167 176.600 -0.026 0.000 0.944 52 K CA -0.696 55.601 56.287 0.016 0.000 0.823 52 K CB 2.251 34.759 32.500 0.013 0.000 1.113 52 K HN 0.425 nan 8.250 nan 0.000 0.431 53 I N 4.068 124.650 120.570 0.020 0.000 2.359 53 I HA 0.231 4.415 4.170 0.022 0.000 0.284 53 I C -0.746 175.455 176.117 0.141 0.000 1.018 53 I CA -0.213 61.091 61.300 0.007 0.000 1.173 53 I CB 0.809 38.816 38.000 0.011 0.000 1.326 53 I HN 0.303 nan 8.210 nan 0.000 0.462 54 L N 6.367 127.672 121.223 0.137 0.000 2.272 54 L HA 0.600 4.953 4.340 0.022 0.000 0.289 54 L C 0.129 177.116 176.870 0.194 0.000 1.032 54 L CA -0.535 54.406 54.840 0.168 0.000 0.810 54 L CB 1.247 43.381 42.059 0.125 0.000 1.205 54 L HN 0.584 nan 8.230 nan 0.000 0.422 55 T N 1.000 115.690 114.554 0.227 0.000 2.807 55 T HA 0.734 5.097 4.350 0.022 0.000 0.279 55 T C -0.416 174.300 174.700 0.026 0.000 0.993 55 T CA -0.593 61.607 62.100 0.167 0.000 0.970 55 T CB 1.763 70.895 68.868 0.440 0.000 0.950 55 T HN 0.315 nan 8.240 nan 0.000 0.441 56 I N 2.784 123.147 120.570 -0.346 0.000 2.433 56 I HA 0.592 4.776 4.170 0.022 0.000 0.292 56 I C -1.094 174.721 176.117 -0.503 0.000 1.001 56 I CA -0.848 60.298 61.300 -0.256 0.000 1.119 56 I CB 1.527 39.406 38.000 -0.202 0.000 1.289 56 I HN 0.654 nan 8.210 nan 0.000 0.438 57 W N 3.441 124.797 121.300 0.092 0.000 2.962 57 W HA 0.343 5.013 4.660 0.016 0.000 0.341 57 W C 1.157 177.755 176.519 0.132 0.000 1.155 57 W CA -0.694 56.748 57.345 0.162 0.000 1.165 57 W CB 0.886 30.573 29.460 0.379 0.000 1.435 57 W HN 0.579 nan 8.180 nan 0.000 0.546 58 E N 0.326 120.726 120.200 0.334 0.000 2.204 58 E HA -0.048 4.315 4.350 0.022 0.000 0.195 58 E C 0.467 177.217 176.600 0.249 0.000 0.990 58 E CA 1.461 57.994 56.400 0.222 0.000 0.821 58 E CB 0.179 29.974 29.700 0.158 0.000 0.750 58 E HN 0.252 nan 8.360 nan 0.000 0.477 59 S N -1.354 114.530 115.700 0.305 0.000 2.565 59 S HA 0.147 4.631 4.470 0.022 0.000 0.269 59 S C 0.308 174.924 174.600 0.028 0.000 1.153 59 S CA -0.513 57.793 58.200 0.177 0.000 0.835 59 S CB 1.548 64.799 63.200 0.086 0.000 1.122 59 S HN 0.149 nan 8.310 nan 0.000 0.462 60 E N 0.550 120.558 120.200 -0.319 0.000 2.153 60 E HA -0.217 4.146 4.350 0.022 0.000 0.194 60 E C 1.199 177.538 176.600 -0.435 0.000 0.988 60 E CA 1.746 57.580 56.400 -0.945 0.000 0.811 60 E CB -0.208 28.885 29.700 -1.013 0.000 0.746 60 E HN 0.739 nan 8.360 nan 0.000 0.466 61 D N -0.516 119.753 120.400 -0.219 0.000 2.144 61 D HA -0.122 4.532 4.640 0.022 0.000 0.199 61 D C 1.857 178.090 176.300 -0.112 0.000 0.984 61 D CA 1.436 55.353 54.000 -0.138 0.000 0.834 61 D CB -0.030 40.728 40.800 -0.069 0.000 0.955 61 D HN 0.036 nan 8.370 nan 0.000 0.465 62 S N -0.800 114.878 115.700 -0.037 0.000 2.356 62 S HA -0.119 4.364 4.470 0.022 0.000 0.223 62 S C 1.634 176.108 174.600 -0.209 0.000 1.032 62 S CA 0.847 59.086 58.200 0.064 0.000 1.005 62 S CB -0.552 62.856 63.200 0.347 0.000 0.867 62 S HN 0.448 nan 8.310 nan 0.000 0.449 63 F N 3.493 122.982 119.950 -0.767 0.000 2.102 63 F HA -0.134 4.405 4.527 0.020 0.000 0.298 63 F C 1.890 177.386 175.800 -0.508 0.000 1.105 63 F CA 1.380 58.611 58.000 -1.281 0.000 1.239 63 F CB -0.666 37.643 39.000 -1.151 0.000 0.991 63 F HN 0.094 nan 8.300 nan 0.000 0.474 64 N N 1.126 119.475 118.700 -0.585 0.000 2.104 64 N HA -0.206 4.547 4.740 0.022 0.000 0.190 64 N C 1.478 176.729 175.510 -0.431 0.000 1.024 64 N CA 1.445 54.167 53.050 -0.546 0.000 0.853 64 N CB -0.794 37.515 38.487 -0.297 0.000 1.008 64 N HN 0.371 nan 8.380 nan 0.000 0.424 65 N N 0.032 118.574 118.700 -0.263 0.000 2.104 65 N HA -0.169 4.584 4.740 0.022 0.000 0.190 65 N C 1.567 177.022 175.510 -0.091 0.000 1.024 65 N CA 0.732 53.703 53.050 -0.131 0.000 0.853 65 N CB -0.599 37.878 38.487 -0.017 0.000 1.008 65 N HN 0.426 nan 8.380 nan 0.000 0.424 66 W N 1.610 122.749 121.300 -0.267 0.000 2.379 66 W HA -0.026 4.647 4.660 0.022 0.000 0.307 66 W C 2.080 178.441 176.519 -0.264 0.000 1.200 66 W CA 0.565 57.834 57.345 -0.126 0.000 1.297 66 W CB -0.733 28.775 29.460 0.079 0.000 1.140 66 W HN 0.038 nan 8.180 nan 0.000 0.507 67 L N 1.783 122.527 121.223 -0.798 0.000 2.079 67 L HA -0.224 4.129 4.340 0.022 0.000 0.210 67 L C 1.572 177.827 176.870 -1.025 0.000 1.081 67 L CA 2.049 56.110 54.840 -1.297 0.000 0.752 67 L CB -0.909 40.411 42.059 -1.232 0.000 0.896 67 L HN 0.005 nan 8.230 nan 0.000 0.433 68 N N -0.779 117.563 118.700 -0.596 0.000 2.322 68 N HA 0.058 4.812 4.740 0.022 0.000 0.194 68 N C 0.400 175.766 175.510 -0.241 0.000 1.126 68 N CA 0.620 53.443 53.050 -0.380 0.000 0.845 68 N CB -0.009 38.313 38.487 -0.275 0.000 0.976 68 N HN 0.455 nan 8.380 nan 0.000 0.475 69 S N -0.290 115.273 115.700 -0.229 0.000 2.652 69 S HA 0.246 4.729 4.470 0.022 0.000 0.270 69 S C 0.783 175.371 174.600 -0.020 0.000 1.243 69 S CA -0.573 57.583 58.200 -0.074 0.000 0.999 69 S CB 1.768 64.984 63.200 0.025 0.000 0.973 69 S HN -0.134 nan 8.310 nan 0.000 0.544 70 D N 0.720 121.131 120.400 0.019 0.000 2.144 70 D HA -0.117 4.537 4.640 0.022 0.000 0.199 70 D C 2.065 178.406 176.300 0.067 0.000 0.984 70 D CA 1.634 55.655 54.000 0.036 0.000 0.834 70 D CB -0.693 40.127 40.800 0.033 0.000 0.955 70 D HN 0.543 nan 8.370 nan 0.000 0.465 71 V N -0.957 119.024 119.914 0.110 0.000 2.515 71 V HA -0.180 3.954 4.120 0.022 0.000 0.250 71 V C 2.206 178.405 176.094 0.176 0.000 1.058 71 V CA 1.141 63.538 62.300 0.161 0.000 1.064 71 V CB -1.157 30.809 31.823 0.238 0.000 0.675 71 V HN 0.044 nan 8.190 nan 0.000 0.461 72 F N 1.638 121.531 119.950 -0.095 0.000 2.102 72 F HA -0.109 4.431 4.527 0.022 0.000 0.298 72 F C 2.551 178.337 175.800 -0.023 0.000 1.105 72 F CA 2.539 60.375 58.000 -0.273 0.000 1.239 72 F CB -0.245 38.233 39.000 -0.870 0.000 0.991 72 F HN 0.086 nan 8.300 nan 0.000 0.474 73 K N 0.100 120.585 120.400 0.141 0.000 2.032 73 K HA -0.284 4.050 4.320 0.022 0.000 0.209 73 K C 2.156 178.757 176.600 0.001 0.000 1.048 73 K CA 1.850 58.185 56.287 0.080 0.000 0.927 73 K CB -0.307 32.236 32.500 0.071 0.000 0.712 73 K HN 0.284 nan 8.250 nan 0.000 0.441 74 E N 0.594 120.796 120.200 0.003 0.000 2.058 74 E HA -0.163 4.200 4.350 0.022 0.000 0.194 74 E C 1.627 178.181 176.600 -0.077 0.000 0.997 74 E CA 1.774 58.162 56.400 -0.021 0.000 0.801 74 E CB -0.350 29.351 29.700 0.003 0.000 0.746 74 E HN 0.369 nan 8.360 nan 0.000 0.450 75 A N -0.550 122.202 122.820 -0.114 0.000 1.978 75 A HA -0.181 4.152 4.320 0.022 0.000 0.220 75 A C 1.548 178.863 177.584 -0.449 0.000 1.170 75 A CA 1.959 53.839 52.037 -0.263 0.000 0.636 75 A CB -0.740 18.105 19.000 -0.258 0.000 0.810 75 A HN 0.482 nan 8.150 nan 0.000 0.448 76 H N -0.895 118.007 119.070 -0.281 0.000 2.586 76 H HA 0.108 4.677 4.556 0.022 0.000 0.273 76 H C 1.820 177.059 175.328 -0.149 0.000 0.997 76 H CA 0.645 56.535 56.048 -0.263 0.000 1.177 76 H CB 0.299 29.802 29.762 -0.430 0.000 1.471 76 H HN 0.715 nan 8.280 nan 0.000 0.538 77 K N 0.415 120.792 120.400 -0.037 0.000 2.209 77 K HA -0.094 4.239 4.320 0.022 0.000 0.204 77 K C 0.600 177.186 176.600 -0.024 0.000 1.048 77 K CA 1.545 57.821 56.287 -0.019 0.000 0.940 77 K CB 0.132 32.619 32.500 -0.023 0.000 0.729 77 K HN 0.102 nan 8.250 nan 0.000 0.451 78 N N 0.881 119.553 118.700 -0.047 0.000 2.236 78 N HA 0.078 4.831 4.740 0.022 0.000 0.196 78 N C -0.661 174.826 175.510 -0.039 0.000 1.114 78 N CA -0.025 52.999 53.050 -0.044 0.000 0.859 78 N CB 0.740 39.193 38.487 -0.057 0.000 0.982 78 N HN -0.041 nan 8.380 nan 0.000 0.493 79 V N 2.681 122.576 119.914 -0.031 0.000 2.508 79 V HA 0.186 4.320 4.120 0.022 0.000 0.281 79 V C 0.461 176.566 176.094 0.019 0.000 1.041 79 V CA -0.098 62.198 62.300 -0.006 0.000 1.016 79 V CB 0.647 32.493 31.823 0.039 0.000 0.984 79 V HN 0.056 nan 8.190 nan 0.000 0.478 80 R N 4.328 124.838 120.500 0.017 0.000 2.807 80 R HA 0.656 5.009 4.340 0.022 0.000 0.276 80 R C -0.943 175.377 176.300 0.033 0.000 0.979 80 R CA -0.883 55.231 56.100 0.023 0.000 0.928 80 R CB 2.042 32.349 30.300 0.012 0.000 1.191 80 R HN 0.534 nan 8.270 nan 0.000 0.471 81 L N 1.489 122.733 121.223 0.035 0.000 2.360 81 L HA 0.324 4.678 4.340 0.022 0.000 0.271 81 L C 1.727 178.615 176.870 0.029 0.000 1.057 81 L CA -0.519 54.345 54.840 0.039 0.000 0.803 81 L CB 1.006 43.090 42.059 0.041 0.000 1.207 81 L HN 0.544 nan 8.230 nan 0.000 0.445 82 K N 0.933 121.352 120.400 0.030 0.000 2.173 82 K HA -0.204 4.130 4.320 0.022 0.000 0.207 82 K C 1.798 178.410 176.600 0.021 0.000 1.046 82 K CA 2.099 58.401 56.287 0.024 0.000 0.929 82 K CB -0.042 32.473 32.500 0.026 0.000 0.720 82 K HN 0.733 nan 8.250 nan 0.000 0.453 83 S N -0.252 115.461 115.700 0.023 0.000 2.522 83 S HA -0.011 4.473 4.470 0.022 0.000 0.227 83 S C 0.123 174.733 174.600 0.016 0.000 0.986 83 S CA -0.001 58.210 58.200 0.019 0.000 0.929 83 S CB -0.228 62.984 63.200 0.021 0.000 0.769 83 S HN 0.186 nan 8.310 nan 0.000 0.529 84 D N 2.544 122.954 120.400 0.017 0.000 2.362 84 D HA 0.160 4.814 4.640 0.022 0.000 0.242 84 D C 0.542 176.848 176.300 0.010 0.000 1.132 84 D CA -0.247 53.761 54.000 0.013 0.000 0.907 84 D CB 0.521 41.330 40.800 0.014 0.000 1.195 84 D HN 0.006 nan 8.370 nan 0.000 0.429 85 D N 0.215 120.619 120.400 0.008 0.000 2.158 85 D HA -0.162 4.492 4.640 0.022 0.000 0.197 85 D C 0.859 177.162 176.300 0.005 0.000 0.995 85 D CA 1.231 55.234 54.000 0.006 0.000 0.846 85 D CB 0.003 40.806 40.800 0.004 0.000 0.941 85 D HN 0.504 nan 8.370 nan 0.000 0.456 86 D N -1.200 119.203 120.400 0.005 0.000 2.525 86 D HA 0.138 4.791 4.640 0.022 0.000 0.229 86 D C 1.211 177.513 176.300 0.004 0.000 1.202 86 D CA -0.205 53.797 54.000 0.003 0.000 0.828 86 D CB -0.394 40.406 40.800 0.001 0.000 1.008 86 D HN 0.084 nan 8.370 nan 0.000 0.493 87 G N 0.532 109.336 108.800 0.007 0.000 3.518 87 G HA2 -0.008 3.965 3.960 0.022 0.000 0.273 87 G HA3 -0.008 3.965 3.960 0.022 0.000 0.273 87 G C 0.985 175.891 174.900 0.010 0.000 1.199 87 G CA -0.276 44.830 45.100 0.010 0.000 0.899 87 G HN 0.064 nan 8.290 nan 0.000 0.533 88 Q N 0.063 119.867 119.800 0.007 0.000 2.135 88 Q HA -0.122 4.231 4.340 0.022 0.000 0.204 88 Q C 2.141 178.145 176.000 0.007 0.000 0.981 88 Q CA 1.254 57.062 55.803 0.007 0.000 0.856 88 Q CB 0.013 28.753 28.738 0.005 0.000 0.902 88 Q HN 0.283 nan 8.270 nan 0.000 0.425 89 Q N -0.410 119.393 119.800 0.004 0.000 2.403 89 Q HA 0.164 4.518 4.340 0.022 0.000 0.203 89 Q C 0.048 176.051 176.000 0.005 0.000 0.932 89 Q CA 0.122 55.927 55.803 0.003 0.000 0.945 89 Q CB 0.553 29.290 28.738 -0.002 0.000 1.045 89 Q HN 0.114 nan 8.270 nan 0.000 0.511 90 S N 2.756 118.461 115.700 0.010 0.000 2.499 90 S HA 0.239 4.722 4.470 0.022 0.000 0.275 90 S C -1.763 172.850 174.600 0.022 0.000 1.257 90 S CA -1.364 56.845 58.200 0.016 0.000 1.050 90 S CB 0.902 64.114 63.200 0.020 0.000 0.937 90 S HN 0.001 nan 8.310 nan 0.000 0.490 91 P HA 0.211 nan 4.420 nan 0.000 0.255 91 P C -0.182 177.144 177.300 0.042 0.000 1.248 91 P CA 0.116 63.235 63.100 0.031 0.000 0.807 91 P CB -0.109 31.609 31.700 0.031 0.000 1.150 92 I N 0.848 121.447 120.570 0.049 0.000 2.322 92 I HA 0.103 4.286 4.170 0.022 0.000 0.292 92 I C 1.755 177.906 176.117 0.056 0.000 1.060 92 I CA -0.415 60.923 61.300 0.064 0.000 1.309 92 I CB 0.913 38.961 38.000 0.079 0.000 1.415 92 I HN -0.198 nan 8.210 nan 0.000 0.492 93 L N 4.810 126.066 121.223 0.056 0.000 2.162 93 L HA 0.050 4.403 4.340 0.022 0.000 0.205 93 L C 0.843 177.745 176.870 0.053 0.000 1.086 93 L CA 0.589 55.459 54.840 0.049 0.000 0.778 93 L CB -0.276 41.810 42.059 0.045 0.000 0.928 93 L HN 0.813 nan 8.230 nan 0.000 0.446 94 S N -0.940 114.800 115.700 0.066 0.000 2.615 94 S HA 0.402 4.885 4.470 0.022 0.000 0.268 94 S C -1.439 173.215 174.600 0.091 0.000 1.146 94 S CA -1.111 57.131 58.200 0.069 0.000 0.818 94 S CB 1.887 65.124 63.200 0.061 0.000 1.111 94 S HN 0.254 nan 8.310 nan 0.000 0.465 95 N N 0.283 119.038 118.700 0.090 0.000 2.357 95 N HA 0.619 5.372 4.740 0.022 0.000 0.284 95 N C -1.653 173.909 175.510 0.088 0.000 1.236 95 N CA -0.730 52.389 53.050 0.115 0.000 0.774 95 N CB 2.380 40.949 38.487 0.137 0.000 1.534 95 N HN 0.869 nan 8.380 nan 0.000 0.478 96 K N 0.874 121.339 120.400 0.108 0.000 2.525 96 K HA 0.406 4.739 4.320 0.022 0.000 0.254 96 K C -1.751 174.826 176.600 -0.038 0.000 0.934 96 K CA -0.678 55.599 56.287 -0.015 0.000 0.802 96 K CB 2.185 34.656 32.500 -0.048 0.000 1.295 96 K HN 0.381 nan 8.250 nan 0.000 0.433 97 V N 4.701 124.497 119.914 -0.196 0.000 2.481 97 V HA 0.535 4.669 4.120 0.022 0.000 0.286 97 V C -0.754 175.084 176.094 -0.426 0.000 1.042 97 V CA -0.403 61.836 62.300 -0.101 0.000 0.928 97 V CB 0.702 32.538 31.823 0.021 0.000 0.986 97 V HN 0.574 nan 8.190 nan 0.000 0.462 98 F N 2.859 122.795 119.950 -0.024 0.000 2.563 98 F HA 0.680 5.220 4.527 0.021 0.000 0.316 98 F C 0.207 175.773 175.800 -0.389 0.000 1.076 98 F CA -0.847 57.027 58.000 -0.210 0.000 0.921 98 F CB 2.123 41.013 39.000 -0.183 0.000 1.209 98 F HN 0.252 nan 8.300 nan 0.000 0.462 99 K N 2.000 122.128 120.400 -0.453 0.000 2.422 99 K HA 0.638 4.971 4.320 0.022 0.000 0.251 99 K C -1.965 174.227 176.600 -0.680 0.000 0.933 99 K CA -0.986 55.031 56.287 -0.451 0.000 0.798 99 K CB 2.598 35.079 32.500 -0.032 0.000 1.238 99 K HN 0.514 nan 8.250 nan 0.000 0.428 100 Y N -0.025 120.088 120.300 -0.311 0.000 2.504 100 Y HA 0.181 4.743 4.550 0.020 0.000 0.344 100 Y C -0.654 175.162 175.900 -0.141 0.000 1.023 100 Y CA -1.140 56.859 58.100 -0.167 0.000 1.020 100 Y CB 1.916 40.281 38.460 -0.160 0.000 1.282 100 Y HN 0.587 nan 8.280 nan 0.000 0.454 101 D N 2.247 122.772 120.400 0.208 0.000 2.264 101 D HA 0.375 5.029 4.640 0.022 0.000 0.250 101 D C -0.735 175.656 176.300 0.153 0.000 1.113 101 D CA -0.087 54.059 54.000 0.242 0.000 0.871 101 D CB 0.737 41.700 40.800 0.272 0.000 1.167 101 D HN 0.434 nan 8.370 nan 0.000 0.447 102 I N 4.247 124.888 120.570 0.120 0.000 2.308 102 I HA 0.219 4.403 4.170 0.022 0.000 0.293 102 I C 1.585 177.634 176.117 -0.113 0.000 1.078 102 I CA -0.318 60.994 61.300 0.020 0.000 1.292 102 I CB 1.330 39.337 38.000 0.012 0.000 1.423 102 I HN 0.661 nan 8.210 nan 0.000 0.493 103 G N 5.903 114.630 108.800 -0.121 0.000 2.511 103 G HA2 -0.125 3.848 3.960 0.022 0.000 0.217 103 G HA3 -0.125 3.848 3.960 0.022 0.000 0.217 103 G C 0.033 174.856 174.900 -0.127 0.000 1.133 103 G CA 0.516 45.451 45.100 -0.275 0.000 0.792 103 G HN 0.534 nan 8.290 nan 0.000 0.539 104 Y N -0.407 119.819 120.300 -0.123 0.000 2.521 104 Y HA 0.554 5.116 4.550 0.020 0.000 0.332 104 Y C -1.655 174.283 175.900 0.063 0.000 1.121 104 Y CA -1.446 56.633 58.100 -0.034 0.000 1.037 104 Y CB 1.407 39.850 38.460 -0.028 0.000 1.330 104 Y HN 0.117 nan 8.280 nan 0.000 0.452 105 H N 5.394 123.947 119.070 -0.862 0.000 2.894 105 H HA 0.380 4.947 4.556 0.019 0.000 0.367 105 H C -2.354 172.550 175.328 -0.707 0.000 1.144 105 H CA -0.539 55.163 56.048 -0.578 0.000 1.180 105 H CB 2.106 31.699 29.762 -0.281 0.000 1.758 105 H HN 0.833 nan 8.280 nan 0.000 0.541 106 Y N 3.692 123.296 120.300 -1.159 0.000 2.457 106 Y HA 0.264 4.827 4.550 0.021 0.000 0.343 106 Y C -1.350 174.104 175.900 -0.743 0.000 0.994 106 Y CA -0.681 56.971 58.100 -0.747 0.000 1.031 106 Y CB 2.053 40.387 38.460 -0.210 0.000 1.246 106 Y HN 0.671 nan 8.280 nan 0.000 0.449 107 Q N 5.427 124.701 119.800 -0.877 0.000 2.330 107 Q HA 0.360 4.713 4.340 0.022 0.000 0.269 107 Q C -1.222 174.447 176.000 -0.553 0.000 1.022 107 Q CA -0.791 54.733 55.803 -0.465 0.000 0.796 107 Q CB 1.645 30.250 28.738 -0.222 0.000 1.271 107 Q HN 0.726 nan 8.270 nan 0.000 0.450 108 K N 0.000 120.308 120.400 -0.153 0.000 2.780 108 K HA 0.000 4.333 4.320 0.022 0.000 0.191 108 K CA 0.000 56.264 56.287 -0.039 0.000 0.838 108 K CB 0.000 32.563 32.500 0.105 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543