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 3efx_1_E DATA FIRST_RESID 1 DATA SEQUENCE APQNITELcS EYHNTQIYTI NDKILSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPXXXXXXS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPNSIAAIS DATA SEQUENCE MA 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 0.000 177.584 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 P HA 0.280 nan 4.420 nan 0.000 0.267 2 P C -0.044 177.256 177.300 0.001 0.000 1.201 2 P CA 0.193 63.293 63.100 -0.001 0.000 0.775 2 P CB 0.369 32.075 31.700 0.009 0.000 0.854 3 Q N 0.647 120.444 119.800 -0.005 0.000 2.189 3 Q HA 0.147 4.487 4.340 0.001 0.000 0.223 3 Q C -0.195 175.801 176.000 -0.008 0.000 0.828 3 Q CA -0.059 55.740 55.803 -0.005 0.000 0.967 3 Q CB 0.150 28.884 28.738 -0.007 0.000 1.139 3 Q HN 0.615 nan 8.270 nan 0.000 0.497 4 N N -1.709 116.985 118.700 -0.010 0.000 2.927 4 N HA 0.178 4.919 4.740 0.001 0.000 0.248 4 N C -0.128 175.372 175.510 -0.017 0.000 1.443 4 N CA -0.713 52.328 53.050 -0.015 0.000 0.870 4 N CB 0.378 38.854 38.487 -0.018 0.000 1.444 4 N HN -0.081 nan 8.380 nan 0.000 0.519 5 I N -0.385 120.169 120.570 -0.027 0.000 2.315 5 I HA -0.209 3.961 4.170 0.001 0.000 0.248 5 I C 1.121 177.214 176.117 -0.039 0.000 1.117 5 I CA 1.542 62.819 61.300 -0.037 0.000 1.404 5 I CB -0.077 37.891 38.000 -0.053 0.000 1.071 5 I HN 0.740 nan 8.210 nan 0.000 0.419 6 T N 0.176 114.707 114.554 -0.038 0.000 2.708 6 T HA -0.249 4.101 4.350 0.001 0.000 0.266 6 T C 1.724 176.404 174.700 -0.033 0.000 1.037 6 T CA 1.779 63.855 62.100 -0.041 0.000 1.146 6 T CB -0.235 68.609 68.868 -0.040 0.000 0.865 6 T HN 0.490 nan 8.240 nan 0.000 0.435 7 E N 0.611 120.795 120.200 -0.027 0.000 2.077 7 E HA -0.125 4.226 4.350 0.001 0.000 0.193 7 E C 2.242 178.831 176.600 -0.019 0.000 0.989 7 E CA 0.886 57.270 56.400 -0.026 0.000 0.800 7 E CB -0.238 29.449 29.700 -0.023 0.000 0.746 7 E HN 0.429 nan 8.360 nan 0.000 0.452 8 L N 0.333 121.558 121.223 0.003 0.000 2.046 8 L HA -0.187 4.154 4.340 0.001 0.000 0.208 8 L C 2.659 179.592 176.870 0.106 0.000 1.077 8 L CA 1.524 56.397 54.840 0.054 0.000 0.747 8 L CB -0.386 41.707 42.059 0.057 0.000 0.896 8 L HN 0.388 nan 8.230 nan 0.000 0.432 9 c N -0.209 118.414 118.600 0.038 0.000 2.413 9 c HA -0.157 4.414 4.570 0.001 0.000 0.276 9 c C 3.220 177.336 174.090 0.043 0.000 1.248 9 c CA 1.341 57.686 56.329 0.028 0.000 1.742 9 c CB -0.924 41.552 42.510 -0.057 0.000 2.017 9 c HN 0.799 nan 8.230 nan 0.000 0.481 10 S N -0.225 115.462 115.700 -0.020 0.000 2.603 10 S HA -0.010 4.461 4.470 0.001 0.000 0.229 10 S C 1.190 175.706 174.600 -0.140 0.000 0.972 10 S CA 0.933 59.092 58.200 -0.068 0.000 0.935 10 S CB -0.731 62.429 63.200 -0.065 0.000 0.769 10 S HN 0.792 nan 8.310 nan 0.000 0.536 11 E N -0.236 119.861 120.200 -0.172 0.000 2.479 11 E HA 0.164 4.515 4.350 0.001 0.000 0.193 11 E C -0.800 175.395 176.600 -0.675 0.000 1.049 11 E CA 0.047 56.206 56.400 -0.401 0.000 0.870 11 E CB 0.181 29.621 29.700 -0.433 0.000 0.944 11 E HN 0.672 nan 8.360 nan 0.000 0.492 12 Y N -0.795 119.436 120.300 -0.117 0.000 2.598 12 Y HA 0.356 4.907 4.550 0.001 0.000 0.340 12 Y C 0.134 175.948 175.900 -0.143 0.000 1.038 12 Y CA -1.049 57.030 58.100 -0.035 0.000 1.100 12 Y CB 1.116 39.637 38.460 0.101 0.000 1.281 12 Y HN -0.102 nan 8.280 nan 0.000 0.488 13 H N 0.238 119.498 119.070 0.317 0.000 2.525 13 H HA 0.337 4.894 4.556 0.001 0.000 0.340 13 H C -0.216 175.294 175.328 0.303 0.000 1.168 13 H CA -0.599 55.585 56.048 0.227 0.000 1.247 13 H CB 0.731 30.589 29.762 0.159 0.000 1.568 13 H HN 0.579 nan 8.280 nan 0.000 0.536 14 N N 0.024 118.936 118.700 0.353 0.000 2.741 14 N HA -0.163 4.577 4.740 0.001 0.000 0.250 14 N C -0.630 175.058 175.510 0.298 0.000 1.115 14 N CA 1.278 54.516 53.050 0.313 0.000 0.724 14 N CB -1.449 37.242 38.487 0.340 0.000 1.090 14 N HN 0.765 nan 8.380 nan 0.000 0.558 15 T N -2.094 112.563 114.554 0.171 0.000 2.932 15 T HA 0.681 5.032 4.350 0.001 0.000 0.289 15 T C -0.065 174.646 174.700 0.019 0.000 1.039 15 T CA -0.763 61.353 62.100 0.027 0.000 1.024 15 T CB 3.011 71.817 68.868 -0.104 0.000 1.090 15 T HN 0.294 nan 8.240 nan 0.000 0.496 16 Q N 0.900 120.697 119.800 -0.004 0.000 2.511 16 Q HA 0.567 4.908 4.340 0.001 0.000 0.289 16 Q C -1.477 174.491 176.000 -0.053 0.000 1.021 16 Q CA -1.254 54.529 55.803 -0.034 0.000 0.785 16 Q CB 1.609 30.321 28.738 -0.045 0.000 1.472 16 Q HN 0.581 nan 8.270 nan 0.000 0.411 17 I N 2.330 122.840 120.570 -0.100 0.000 2.325 17 I HA 0.234 4.404 4.170 0.001 0.000 0.291 17 I C -0.883 175.137 176.117 -0.162 0.000 1.019 17 I CA -0.473 60.769 61.300 -0.098 0.000 1.302 17 I CB 0.098 38.041 38.000 -0.096 0.000 1.401 17 I HN 0.632 nan 8.210 nan 0.000 0.485 18 Y N 4.314 124.551 120.300 -0.105 0.000 2.350 18 Y HA 0.165 4.716 4.550 0.001 0.000 0.340 18 Y C 0.933 176.759 175.900 -0.123 0.000 1.006 18 Y CA -0.113 57.940 58.100 -0.079 0.000 1.166 18 Y CB 1.121 39.561 38.460 -0.033 0.000 1.168 18 Y HN 0.407 nan 8.280 nan 0.000 0.502 19 T N 5.820 120.364 114.554 -0.015 0.000 2.727 19 T HA 0.237 4.588 4.350 0.001 0.000 0.298 19 T C 1.127 175.803 174.700 -0.041 0.000 0.942 19 T CA -0.234 61.841 62.100 -0.040 0.000 0.997 19 T CB 0.373 69.212 68.868 -0.049 0.000 0.917 19 T HN 0.499 nan 8.240 nan 0.000 0.487 20 I N 1.895 122.402 120.570 -0.104 0.000 2.685 20 I HA 0.090 4.261 4.170 0.001 0.000 0.251 20 I C 0.834 176.887 176.117 -0.105 0.000 1.102 20 I CA 0.337 61.522 61.300 -0.193 0.000 1.442 20 I CB -0.646 37.053 38.000 -0.502 0.000 1.194 20 I HN 0.599 nan 8.210 nan 0.000 0.448 21 N N 3.061 121.718 118.700 -0.071 0.000 2.705 21 N HA -0.208 4.532 4.740 0.001 0.000 0.255 21 N C -0.484 175.034 175.510 0.012 0.000 1.008 21 N CA 1.133 54.171 53.050 -0.020 0.000 0.742 21 N CB -0.919 37.560 38.487 -0.013 0.000 0.906 21 N HN 0.521 nan 8.380 nan 0.000 0.541 22 D N -0.607 119.819 120.400 0.042 0.000 2.648 22 D HA 0.220 4.861 4.640 0.001 0.000 0.244 22 D C -0.771 175.666 176.300 0.228 0.000 1.244 22 D CA -0.680 53.394 54.000 0.122 0.000 0.772 22 D CB 1.059 41.949 40.800 0.151 0.000 1.379 22 D HN 0.204 nan 8.370 nan 0.000 0.428 23 K N 1.147 121.672 120.400 0.209 0.000 2.219 23 K HA 0.437 4.758 4.320 0.001 0.000 0.258 23 K C 0.126 176.905 176.600 0.299 0.000 1.008 23 K CA -0.532 55.880 56.287 0.209 0.000 0.928 23 K CB 0.727 33.277 32.500 0.083 0.000 0.983 23 K HN 0.377 nan 8.250 nan 0.000 0.484 24 I N 2.705 123.378 120.570 0.172 0.000 2.618 24 I HA -0.120 4.051 4.170 0.001 0.000 0.284 24 I C 1.235 177.385 176.117 0.055 0.000 1.146 24 I CA -0.258 60.972 61.300 -0.115 0.000 1.425 24 I CB 0.585 38.580 38.000 -0.009 0.000 1.383 24 I HN 0.659 nan 8.210 nan 0.000 0.562 25 L N 5.946 127.124 121.223 -0.075 0.000 2.127 25 L HA 0.067 4.407 4.340 0.001 0.000 0.203 25 L C 0.928 177.885 176.870 0.144 0.000 1.080 25 L CA 1.301 56.181 54.840 0.066 0.000 0.768 25 L CB -0.028 42.042 42.059 0.018 0.000 0.924 25 L HN 0.787 nan 8.230 nan 0.000 0.444 26 S N -2.299 113.377 115.700 -0.040 0.000 2.556 26 S HA 0.479 4.950 4.470 0.001 0.000 0.271 26 S C -1.307 173.082 174.600 -0.353 0.000 1.135 26 S CA -0.629 57.453 58.200 -0.197 0.000 0.858 26 S CB 1.454 64.570 63.200 -0.140 0.000 1.114 26 S HN 0.135 nan 8.310 nan 0.000 0.468 27 Y N 0.927 120.801 120.300 -0.710 0.000 2.406 27 Y HA 0.664 5.215 4.550 0.001 0.000 0.340 27 Y C -1.057 174.634 175.900 -0.348 0.000 0.975 27 Y CA -0.133 57.646 58.100 -0.536 0.000 1.056 27 Y CB 2.261 40.292 38.460 -0.715 0.000 1.210 27 Y HN 0.895 nan 8.280 nan 0.000 0.448 28 T N 6.348 120.381 114.554 -0.868 0.000 2.886 28 T HA 0.446 4.797 4.350 0.001 0.000 0.292 28 T C -1.467 172.801 174.700 -0.719 0.000 1.012 28 T CA -0.858 60.901 62.100 -0.568 0.000 0.982 28 T CB 1.476 70.148 68.868 -0.327 0.000 1.018 28 T HN 0.721 nan 8.240 nan 0.000 0.451 29 E N 0.644 120.599 120.200 -0.408 0.000 2.367 29 E HA 0.745 5.096 4.350 0.001 0.000 0.273 29 E C -1.262 175.271 176.600 -0.111 0.000 0.903 29 E CA -0.973 55.278 56.400 -0.249 0.000 0.764 29 E CB 2.079 31.712 29.700 -0.111 0.000 1.252 29 E HN 0.425 nan 8.360 nan 0.000 0.446 30 S N 1.607 117.261 115.700 -0.076 0.000 2.541 30 S HA 0.390 4.861 4.470 0.001 0.000 0.280 30 S C -0.217 174.368 174.600 -0.024 0.000 1.112 30 S CA -0.824 57.348 58.200 -0.048 0.000 0.925 30 S CB 1.058 64.225 63.200 -0.054 0.000 1.067 30 S HN 0.673 nan 8.310 nan 0.000 0.479 31 L N 2.560 123.774 121.223 -0.015 0.000 2.693 31 L HA 0.719 5.060 4.340 0.001 0.000 0.235 31 L C 0.806 177.671 176.870 -0.009 0.000 1.127 31 L CA -0.150 54.686 54.840 -0.007 0.000 0.914 31 L CB -0.601 41.458 42.059 -0.000 0.000 1.193 31 L HN 0.602 nan 8.230 nan 0.000 0.502 32 A N 1.096 123.907 122.820 -0.015 0.000 2.511 32 A HA 0.535 4.856 4.320 0.001 0.000 0.242 32 A C 1.033 178.609 177.584 -0.013 0.000 1.069 32 A CA 0.245 52.273 52.037 -0.014 0.000 0.763 32 A CB -0.462 18.527 19.000 -0.018 0.000 1.001 32 A HN 0.449 nan 8.150 nan 0.000 0.498 33 G N 0.182 108.976 108.800 -0.010 0.000 2.265 33 G HA2 0.511 4.472 3.960 0.001 0.000 0.240 33 G HA3 0.511 4.472 3.960 0.001 0.000 0.240 33 G C 1.081 175.974 174.900 -0.011 0.000 1.270 33 G CA 0.758 45.852 45.100 -0.009 0.000 0.901 33 G HN 2.255 nan 8.290 nan 0.000 0.507 34 K N 1.187 121.580 120.400 -0.011 0.000 3.587 34 K HA -0.191 4.130 4.320 0.001 0.000 0.294 34 K C 1.377 177.968 176.600 -0.015 0.000 1.279 34 K CA 1.916 58.195 56.287 -0.012 0.000 1.004 34 K CB -1.601 30.892 32.500 -0.013 0.000 1.276 34 K HN 0.693 nan 8.250 nan 0.000 0.459 35 R N 0.585 121.075 120.500 -0.016 0.000 2.776 35 R HA 0.243 4.584 4.340 0.001 0.000 0.391 35 R C -0.911 175.376 176.300 -0.022 0.000 1.116 35 R CA -0.336 55.751 56.100 -0.021 0.000 1.056 35 R CB 0.474 30.759 30.300 -0.025 0.000 1.369 35 R HN 0.656 nan 8.270 nan 0.000 0.590 36 E N 2.274 122.465 120.200 -0.016 0.000 1.814 36 E HA 0.147 4.497 4.350 0.001 0.000 0.264 36 E C 0.442 177.034 176.600 -0.013 0.000 1.179 36 E CA 0.148 56.540 56.400 -0.012 0.000 0.972 36 E CB 0.252 29.950 29.700 -0.004 0.000 1.077 36 E HN 0.286 nan 8.360 nan 0.000 0.417 37 M N -0.482 119.102 119.600 -0.027 0.000 2.569 37 M HA 0.854 5.335 4.480 0.001 0.000 0.279 37 M C -1.478 174.777 176.300 -0.075 0.000 1.253 37 M CA -1.172 54.108 55.300 -0.034 0.000 0.867 37 M CB 2.093 34.673 32.600 -0.033 0.000 1.727 37 M HN 0.154 nan 8.290 nan 0.000 0.467 38 A N 2.172 124.942 122.820 -0.083 0.000 2.380 38 A HA 0.960 5.281 4.320 0.001 0.000 0.315 38 A C -1.203 176.280 177.584 -0.169 0.000 1.101 38 A CA -0.848 51.070 52.037 -0.198 0.000 0.771 38 A CB 1.375 20.288 19.000 -0.145 0.000 1.287 38 A HN 0.875 nan 8.150 nan 0.000 0.436 39 I N 2.072 122.475 120.570 -0.278 0.000 2.569 39 I HA 0.448 4.619 4.170 0.001 0.000 0.290 39 I C -0.654 175.327 176.117 -0.226 0.000 1.088 39 I CA -0.434 60.758 61.300 -0.180 0.000 1.047 39 I CB 1.964 39.865 38.000 -0.166 0.000 1.237 39 I HN 0.736 nan 8.210 nan 0.000 0.421 40 I N 2.233 122.745 120.570 -0.096 0.000 2.740 40 I HA 0.848 5.018 4.170 0.001 0.000 0.303 40 I C -0.297 175.729 176.117 -0.150 0.000 1.044 40 I CA -0.367 60.854 61.300 -0.131 0.000 1.064 40 I CB 2.373 40.328 38.000 -0.074 0.000 1.249 40 I HN 0.594 nan 8.210 nan 0.000 0.433 41 T N 0.369 114.760 114.554 -0.271 0.000 2.916 41 T HA 0.728 5.079 4.350 0.001 0.000 0.292 41 T C -0.956 173.487 174.700 -0.428 0.000 1.064 41 T CA -0.572 61.393 62.100 -0.226 0.000 1.011 41 T CB 1.811 70.602 68.868 -0.130 0.000 1.152 41 T HN 0.500 nan 8.240 nan 0.000 0.510 42 F N -0.010 119.960 119.950 0.034 0.000 2.593 42 F HA 0.594 5.122 4.527 0.001 0.000 0.320 42 F C 1.618 177.440 175.800 0.037 0.000 1.060 42 F CA -1.368 56.672 58.000 0.067 0.000 0.940 42 F CB 2.302 41.364 39.000 0.103 0.000 1.268 42 F HN 0.715 nan 8.300 nan 0.000 0.475 43 K N 0.878 121.427 120.400 0.247 0.000 2.127 43 K HA -0.255 4.066 4.320 0.001 0.000 0.208 43 K C 1.445 178.117 176.600 0.120 0.000 1.047 43 K CA 2.199 58.573 56.287 0.145 0.000 0.927 43 K CB -0.140 32.439 32.500 0.132 0.000 0.716 43 K HN 0.722 nan 8.250 nan 0.000 0.450 44 N N -0.681 118.107 118.700 0.148 0.000 2.571 44 N HA -0.026 4.714 4.740 0.001 0.000 0.189 44 N C 0.911 176.464 175.510 0.073 0.000 1.154 44 N CA 1.219 54.329 53.050 0.100 0.000 0.907 44 N CB 0.289 38.834 38.487 0.098 0.000 0.977 44 N HN 0.359 nan 8.380 nan 0.000 0.449 45 G N -2.068 106.772 108.800 0.067 0.000 2.179 45 G HA2 -0.088 3.872 3.960 0.001 0.000 0.220 45 G HA3 -0.088 3.872 3.960 0.001 0.000 0.220 45 G C 0.073 174.942 174.900 -0.050 0.000 0.990 45 G CA 0.005 45.112 45.100 0.012 0.000 0.646 45 G HN 0.775 nan 8.290 nan 0.000 0.517 46 A N 0.106 122.895 122.820 -0.053 0.000 2.327 46 A HA 0.795 5.116 4.320 0.001 0.000 0.283 46 A C 0.327 177.680 177.584 -0.386 0.000 1.127 46 A CA 0.771 52.622 52.037 -0.310 0.000 0.810 46 A CB 0.849 19.620 19.000 -0.381 0.000 1.066 46 A HN 0.720 nan 8.150 nan 0.000 0.492 47 T N 2.236 116.405 114.554 -0.640 0.000 2.841 47 T HA 0.636 4.987 4.350 0.001 0.000 0.285 47 T C -1.159 173.137 174.700 -0.672 0.000 0.991 47 T CA 0.088 61.913 62.100 -0.459 0.000 0.966 47 T CB 0.326 69.044 68.868 -0.250 0.000 0.962 47 T HN 0.370 nan 8.240 nan 0.000 0.438 48 F N 1.906 121.849 119.950 -0.012 0.000 2.577 48 F HA 0.574 5.102 4.527 0.001 0.000 0.318 48 F C 0.246 176.039 175.800 -0.012 0.000 1.065 48 F CA -1.132 56.867 58.000 -0.002 0.000 0.929 48 F CB 1.959 40.983 39.000 0.040 0.000 1.237 48 F HN 0.474 nan 8.300 nan 0.000 0.468 49 Q N 0.253 120.181 119.800 0.213 0.000 2.351 49 Q HA 0.825 5.166 4.340 0.001 0.000 0.273 49 Q C -1.893 174.180 176.000 0.122 0.000 1.077 49 Q CA -1.092 54.777 55.803 0.109 0.000 0.843 49 Q CB 2.406 31.184 28.738 0.067 0.000 1.367 49 Q HN 0.434 nan 8.270 nan 0.000 0.449 50 V N 2.094 122.053 119.914 0.075 0.000 2.333 50 V HA 0.198 4.318 4.120 0.001 0.000 0.274 50 V C -0.105 176.026 176.094 0.062 0.000 1.028 50 V CA -0.543 61.808 62.300 0.085 0.000 0.851 50 V CB 0.907 32.774 31.823 0.074 0.000 1.000 50 V HN 0.795 nan 8.190 nan 0.000 0.456 51 E N 2.572 122.818 120.200 0.077 0.000 2.415 51 E HA 0.306 4.656 4.350 0.001 0.000 0.262 51 E C 0.282 176.892 176.600 0.017 0.000 1.038 51 E CA -0.250 56.173 56.400 0.038 0.000 0.921 51 E CB 1.095 30.806 29.700 0.020 0.000 0.950 51 E HN 0.759 nan 8.360 nan 0.000 0.438 52 V N 3.922 123.836 119.914 0.001 0.000 2.644 52 V HA -0.026 4.095 4.120 0.001 0.000 0.305 52 V C -1.663 174.426 176.094 -0.008 0.000 1.053 52 V CA -0.837 61.460 62.300 -0.005 0.000 1.186 52 V CB -0.833 30.984 31.823 -0.011 0.000 0.895 52 V HN 0.508 nan 8.190 nan 0.000 0.490 61 Q N 2.320 122.137 119.800 0.029 0.000 2.119 61 Q HA 0.066 4.406 4.340 0.001 0.000 0.201 61 Q C 2.032 178.049 176.000 0.030 0.000 0.972 61 Q CA 2.451 58.275 55.803 0.034 0.000 0.847 61 Q CB -0.482 28.276 28.738 0.033 0.000 0.903 61 Q HN 0.525 nan 8.270 nan 0.000 0.433 62 K N 0.482 120.896 120.400 0.023 0.000 2.044 62 K HA -0.205 4.116 4.320 0.001 0.000 0.210 62 K C 2.186 178.800 176.600 0.024 0.000 1.049 62 K CA 2.313 58.612 56.287 0.020 0.000 0.927 62 K CB -1.795 30.715 32.500 0.015 0.000 0.713 62 K HN 0.505 nan 8.250 nan 0.000 0.443 63 K N 0.331 120.745 120.400 0.023 0.000 2.148 63 K HA 0.412 4.732 4.320 0.001 0.000 0.204 63 K C 2.635 179.252 176.600 0.027 0.000 1.050 63 K CA 1.534 57.835 56.287 0.023 0.000 0.942 63 K CB -1.014 31.498 32.500 0.020 0.000 0.724 63 K HN 0.790 nan 8.250 nan 0.000 0.446 64 A N 0.812 123.651 122.820 0.031 0.000 1.933 64 A HA 0.039 4.360 4.320 0.001 0.000 0.218 64 A C 2.403 180.011 177.584 0.040 0.000 1.175 64 A CA 1.490 53.547 52.037 0.034 0.000 0.628 64 A CB -0.316 18.707 19.000 0.038 0.000 0.814 64 A HN 0.497 nan 8.150 nan 0.000 0.444 65 I N -0.434 120.162 120.570 0.043 0.000 2.286 65 I HA -0.167 4.004 4.170 0.001 0.000 0.245 65 I C 2.354 178.500 176.117 0.048 0.000 1.104 65 I CA 1.015 62.345 61.300 0.050 0.000 1.397 65 I CB -0.257 37.770 38.000 0.046 0.000 1.072 65 I HN 0.233 nan 8.210 nan 0.000 0.417 66 E N 0.695 120.918 120.200 0.040 0.000 2.077 66 E HA -0.245 4.106 4.350 0.001 0.000 0.193 66 E C 2.145 178.769 176.600 0.041 0.000 0.989 66 E CA 1.018 57.442 56.400 0.039 0.000 0.800 66 E CB -0.464 29.255 29.700 0.031 0.000 0.746 66 E HN 0.428 nan 8.360 nan 0.000 0.452 67 R N 0.274 120.795 120.500 0.034 0.000 2.091 67 R HA -0.160 4.181 4.340 0.001 0.000 0.238 67 R C 2.340 178.662 176.300 0.037 0.000 1.136 67 R CA 1.784 57.903 56.100 0.030 0.000 0.959 67 R CB -0.223 30.091 30.300 0.024 0.000 0.856 67 R HN 0.078 nan 8.270 nan 0.000 0.437 68 M N 1.290 120.916 119.600 0.043 0.000 2.080 68 M HA -0.160 4.320 4.480 0.001 0.000 0.260 68 M C 1.686 178.031 176.300 0.075 0.000 1.068 68 M CA 1.886 57.216 55.300 0.051 0.000 1.109 68 M CB -0.078 32.554 32.600 0.053 0.000 1.342 68 M HN 0.031 nan 8.290 nan 0.000 0.405 69 K N -0.272 120.181 120.400 0.089 0.000 2.097 69 K HA -0.157 4.164 4.320 0.001 0.000 0.206 69 K C 1.662 178.326 176.600 0.107 0.000 1.049 69 K CA 1.497 57.867 56.287 0.139 0.000 0.933 69 K CB -0.368 32.213 32.500 0.135 0.000 0.717 69 K HN 0.382 nan 8.250 nan 0.000 0.442 70 D N 0.209 120.643 120.400 0.056 0.000 2.104 70 D HA -0.129 4.512 4.640 0.001 0.000 0.194 70 D C 1.868 178.166 176.300 -0.004 0.000 0.994 70 D CA 1.376 55.385 54.000 0.015 0.000 0.830 70 D CB -0.455 40.353 40.800 0.014 0.000 0.959 70 D HN 0.120 nan 8.370 nan 0.000 0.452 71 T N 1.119 115.684 114.554 0.018 0.000 2.684 71 T HA -0.091 4.260 4.350 0.001 0.000 0.267 71 T C 2.199 176.911 174.700 0.020 0.000 1.036 71 T CA 0.691 62.800 62.100 0.017 0.000 1.148 71 T CB -0.282 68.601 68.868 0.026 0.000 0.863 71 T HN 0.131 nan 8.240 nan 0.000 0.436 72 L N 0.335 121.591 121.223 0.055 0.000 2.093 72 L HA -0.015 4.326 4.340 0.001 0.000 0.208 72 L C 2.836 179.669 176.870 -0.062 0.000 1.085 72 L CA 1.187 56.082 54.840 0.092 0.000 0.755 72 L CB -0.527 41.671 42.059 0.232 0.000 0.904 72 L HN 0.153 nan 8.230 nan 0.000 0.435 73 R N 0.473 120.799 120.500 -0.290 0.000 2.073 73 R HA -0.212 4.129 4.340 0.001 0.000 0.234 73 R C 2.323 178.479 176.300 -0.240 0.000 1.134 73 R CA 1.766 57.476 56.100 -0.650 0.000 0.952 73 R CB -0.252 29.695 30.300 -0.589 0.000 0.850 73 R HN 0.183 nan 8.270 nan 0.000 0.433 74 I N 0.926 121.421 120.570 -0.125 0.000 2.315 74 I HA -0.094 4.077 4.170 0.001 0.000 0.248 74 I C 2.066 178.157 176.117 -0.042 0.000 1.117 74 I CA 1.412 62.672 61.300 -0.068 0.000 1.404 74 I CB -0.374 37.599 38.000 -0.045 0.000 1.071 74 I HN 0.283 nan 8.210 nan 0.000 0.419 75 A N -0.414 122.398 122.820 -0.014 0.000 1.902 75 A HA -0.297 4.024 4.320 0.001 0.000 0.217 75 A C 2.394 179.984 177.584 0.011 0.000 1.181 75 A CA 2.022 54.067 52.037 0.014 0.000 0.623 75 A CB -1.322 17.711 19.000 0.055 0.000 0.818 75 A HN 0.602 nan 8.150 nan 0.000 0.443 76 Y N 0.474 120.725 120.300 -0.082 0.000 2.114 76 Y HA -0.141 4.410 4.550 0.001 0.000 0.284 76 Y C 1.935 177.791 175.900 -0.073 0.000 1.143 76 Y CA 1.902 59.956 58.100 -0.078 0.000 1.135 76 Y CB -0.378 38.012 38.460 -0.116 0.000 0.980 76 Y HN 0.196 nan 8.280 nan 0.000 0.499 77 L N -0.276 120.847 121.223 -0.168 0.000 2.131 77 L HA -0.163 4.178 4.340 0.001 0.000 0.210 77 L C 2.208 178.953 176.870 -0.209 0.000 1.092 77 L CA 1.851 56.562 54.840 -0.215 0.000 0.759 77 L CB -0.793 41.225 42.059 -0.068 0.000 0.903 77 L HN 0.432 nan 8.230 nan 0.000 0.435 78 T N -4.593 109.871 114.554 -0.151 0.000 3.086 78 T HA 0.079 4.430 4.350 0.001 0.000 0.250 78 T C 0.594 175.227 174.700 -0.111 0.000 1.074 78 T CA -0.264 61.771 62.100 -0.107 0.000 0.988 78 T CB -0.047 68.783 68.868 -0.063 0.000 0.988 78 T HN 0.371 nan 8.240 nan 0.000 0.530 79 E N 0.569 120.670 120.200 -0.164 0.000 2.360 79 E HA -0.177 4.174 4.350 0.001 0.000 0.238 79 E C 0.183 176.758 176.600 -0.042 0.000 1.186 79 E CA 0.053 56.380 56.400 -0.122 0.000 0.719 79 E CB -2.086 27.546 29.700 -0.114 0.000 1.236 79 E HN 0.841 nan 8.360 nan 0.000 0.386 80 A N 1.521 124.328 122.820 -0.022 0.000 2.440 80 A HA 0.183 4.503 4.320 0.001 0.000 0.251 80 A C 0.496 178.108 177.584 0.046 0.000 1.089 80 A CA -0.019 52.023 52.037 0.009 0.000 0.779 80 A CB 0.542 19.549 19.000 0.011 0.000 1.022 80 A HN 0.239 nan 8.150 nan 0.000 0.492 81 K N 2.851 123.276 120.400 0.042 0.000 2.383 81 K HA 0.307 4.628 4.320 0.001 0.000 0.286 81 K C -0.699 175.941 176.600 0.066 0.000 1.051 81 K CA -0.217 56.106 56.287 0.061 0.000 0.974 81 K CB 0.240 32.762 32.500 0.037 0.000 0.968 81 K HN 0.450 nan 8.250 nan 0.000 0.475 82 V N 5.125 125.103 119.914 0.107 0.000 2.488 82 V HA -0.004 4.117 4.120 0.001 0.000 0.277 82 V C 1.398 177.495 176.094 0.005 0.000 1.046 82 V CA 0.013 62.361 62.300 0.080 0.000 0.986 82 V CB 1.147 33.074 31.823 0.173 0.000 0.989 82 V HN 0.949 nan 8.190 nan 0.000 0.475 83 E N 4.713 124.904 120.200 -0.014 0.000 2.022 83 E HA 0.066 4.417 4.350 0.001 0.000 0.190 83 E C 0.295 176.857 176.600 -0.063 0.000 0.973 83 E CA 0.643 57.023 56.400 -0.033 0.000 0.816 83 E CB 0.413 30.098 29.700 -0.025 0.000 0.781 83 E HN 0.659 nan 8.360 nan 0.000 0.456 84 K N 0.119 120.478 120.400 -0.068 0.000 2.385 84 K HA 0.518 4.839 4.320 0.001 0.000 0.248 84 K C -1.151 175.378 176.600 -0.119 0.000 0.955 84 K CA -0.573 55.661 56.287 -0.089 0.000 0.816 84 K CB 2.364 34.820 32.500 -0.073 0.000 1.250 84 K HN 0.050 nan 8.250 nan 0.000 0.434 85 L N 1.251 122.379 121.223 -0.159 0.000 2.362 85 L HA 0.462 4.803 4.340 0.001 0.000 0.275 85 L C -0.816 175.938 176.870 -0.193 0.000 0.998 85 L CA -1.035 53.666 54.840 -0.231 0.000 0.820 85 L CB 1.940 43.725 42.059 -0.456 0.000 1.270 85 L HN 0.686 nan 8.230 nan 0.000 0.415 86 c N 5.101 123.570 118.600 -0.219 0.000 2.285 86 c HA 0.756 5.327 4.570 0.001 0.000 0.335 86 c C 0.120 174.001 174.090 -0.348 0.000 1.267 86 c CA -0.430 55.754 56.329 -0.243 0.000 1.762 86 c CB -0.047 42.309 42.510 -0.257 0.000 2.365 86 c HN 0.607 nan 8.230 nan 0.000 0.527 87 V N 4.634 124.388 119.914 -0.266 0.000 2.962 87 V HA 0.686 4.806 4.120 0.001 0.000 0.313 87 V C -0.855 175.138 176.094 -0.169 0.000 1.099 87 V CA -0.876 61.289 62.300 -0.225 0.000 0.971 87 V CB 1.673 33.481 31.823 -0.024 0.000 1.028 87 V HN 0.909 nan 8.190 nan 0.000 0.430 88 W N 3.857 125.195 121.300 0.064 0.000 2.388 88 W HA 0.319 4.979 4.660 0.001 0.000 0.308 88 W C 0.612 177.199 176.519 0.112 0.000 1.263 88 W CA -0.140 57.251 57.345 0.078 0.000 1.286 88 W CB 0.972 30.462 29.460 0.050 0.000 1.294 88 W HN 1.027 nan 8.180 nan 0.000 0.493 89 N N 1.273 120.159 118.700 0.311 0.000 2.322 89 N HA -0.154 4.587 4.740 0.001 0.000 0.194 89 N C 0.438 176.064 175.510 0.194 0.000 1.126 89 N CA 0.148 53.345 53.050 0.245 0.000 0.845 89 N CB -0.451 38.169 38.487 0.222 0.000 0.976 89 N HN 0.250 nan 8.380 nan 0.000 0.475 90 N N 0.195 119.016 118.700 0.203 0.000 2.295 90 N HA 0.038 4.779 4.740 0.001 0.000 0.221 90 N C -0.542 175.029 175.510 0.101 0.000 1.129 90 N CA 0.028 53.157 53.050 0.131 0.000 0.836 90 N CB 0.284 38.837 38.487 0.112 0.000 1.040 90 N HN -0.001 nan 8.380 nan 0.000 0.494 91 K N -0.262 120.215 120.400 0.130 0.000 2.443 91 K HA 0.482 4.802 4.320 0.001 0.000 0.251 91 K C -0.948 175.707 176.600 0.091 0.000 0.972 91 K CA -0.416 55.928 56.287 0.096 0.000 0.833 91 K CB 1.945 34.511 32.500 0.109 0.000 1.317 91 K HN -0.065 nan 8.250 nan 0.000 0.441 92 T N 2.809 117.397 114.554 0.056 0.000 2.890 92 T HA 0.377 4.728 4.350 0.001 0.000 0.295 92 T C -2.416 172.295 174.700 0.017 0.000 0.993 92 T CA -1.267 60.853 62.100 0.032 0.000 0.979 92 T CB 1.554 70.432 68.868 0.017 0.000 0.967 92 T HN 0.284 nan 8.240 nan 0.000 0.441 93 P HA 0.154 nan 4.420 nan 0.000 0.271 93 P C 0.113 177.463 177.300 0.084 0.000 1.233 93 P CA -0.456 62.644 63.100 -0.000 0.000 0.789 93 P CB 0.404 32.084 31.700 -0.034 0.000 0.951 94 N N -0.460 118.311 118.700 0.119 0.000 2.353 94 N HA 0.065 4.805 4.740 0.001 0.000 0.248 94 N C 0.027 175.736 175.510 0.332 0.000 1.240 94 N CA 0.276 53.486 53.050 0.266 0.000 0.862 94 N CB 0.188 38.898 38.487 0.372 0.000 1.086 94 N HN 0.297 nan 8.380 nan 0.000 0.453 95 S N 2.170 118.067 115.700 0.329 0.000 2.457 95 S HA 0.338 4.808 4.470 0.001 0.000 0.289 95 S C -0.104 174.664 174.600 0.280 0.000 1.163 95 S CA -0.810 57.600 58.200 0.351 0.000 1.078 95 S CB 0.282 63.753 63.200 0.452 0.000 0.987 95 S HN 0.314 nan 8.310 nan 0.000 0.482 96 I N 4.887 125.548 120.570 0.152 0.000 2.452 96 I HA 0.201 4.372 4.170 0.001 0.000 0.287 96 I C 1.167 177.211 176.117 -0.122 0.000 1.079 96 I CA -0.216 61.050 61.300 -0.056 0.000 1.387 96 I CB 1.152 39.125 38.000 -0.044 0.000 1.404 96 I HN 0.858 nan 8.210 nan 0.000 0.522 97 A N 5.509 128.017 122.820 -0.519 0.000 1.942 97 A HA 0.672 4.992 4.320 0.001 0.000 0.209 97 A C 0.892 178.248 177.584 -0.380 0.000 1.214 97 A CA 0.839 52.409 52.037 -0.777 0.000 0.686 97 A CB 0.201 18.282 19.000 -1.530 0.000 0.871 97 A HN 0.734 nan 8.150 nan 0.000 0.460 98 A N -1.222 121.412 122.820 -0.310 0.000 2.606 98 A HA 0.710 5.030 4.320 0.001 0.000 0.293 98 A C -1.250 176.243 177.584 -0.152 0.000 1.082 98 A CA -0.271 51.654 52.037 -0.187 0.000 0.685 98 A CB 0.838 19.735 19.000 -0.171 0.000 1.284 98 A HN 0.720 nan 8.150 nan 0.000 0.408 99 I N 0.830 121.344 120.570 -0.095 0.000 2.722 99 I HA 0.661 4.832 4.170 0.001 0.000 0.295 99 I C -0.496 175.593 176.117 -0.047 0.000 1.161 99 I CA -0.300 60.958 61.300 -0.071 0.000 1.032 99 I CB 2.282 40.263 38.000 -0.033 0.000 1.244 99 I HN 0.907 nan 8.210 nan 0.000 0.421 100 S N 7.301 122.975 115.700 -0.044 0.000 2.513 100 S HA 0.757 5.228 4.470 0.001 0.000 0.299 100 S C -0.880 173.711 174.600 -0.015 0.000 1.087 100 S CA -0.857 57.326 58.200 -0.029 0.000 1.012 100 S CB 1.969 65.148 63.200 -0.035 0.000 1.044 100 S HN 0.630 nan 8.310 nan 0.000 0.485 101 M N 2.417 122.013 119.600 -0.006 0.000 2.259 101 M HA 0.714 5.195 4.480 0.001 0.000 0.304 101 M C -0.388 175.911 176.300 -0.001 0.000 1.019 101 M CA -0.522 54.780 55.300 0.003 0.000 0.922 101 M CB 2.203 34.810 32.600 0.011 0.000 1.600 101 M HN 1.004 nan 8.290 nan 0.000 0.433 102 A N 0.000 122.819 122.820 -0.001 0.000 2.254 102 A HA 0.000 4.321 4.320 0.001 0.000 0.244 102 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 102 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 102 A HN 0.000 nan 8.150 nan 0.000 0.486