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 1s5b_1_E DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.696 174.700 -0.007 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 2 P HA 0.405 nan 4.420 nan 0.000 0.274 2 P C 0.037 177.335 177.300 -0.003 0.000 1.231 2 P CA -0.430 62.668 63.100 -0.004 0.000 0.790 2 P CB 1.095 32.798 31.700 0.005 0.000 0.951 3 Q N 0.695 120.491 119.800 -0.007 0.000 2.352 3 Q HA 0.080 4.420 4.340 0.001 0.000 0.212 3 Q C 0.068 176.062 176.000 -0.009 0.000 0.888 3 Q CA 0.447 56.245 55.803 -0.007 0.000 0.934 3 Q CB 0.265 28.998 28.738 -0.008 0.000 1.093 3 Q HN 0.705 nan 8.270 nan 0.000 0.523 4 N N -1.617 117.077 118.700 -0.011 0.000 2.934 4 N HA 0.159 4.899 4.740 0.001 0.000 0.253 4 N C 0.052 175.550 175.510 -0.020 0.000 1.466 4 N CA -0.656 52.385 53.050 -0.016 0.000 0.858 4 N CB 0.281 38.758 38.487 -0.018 0.000 1.459 4 N HN -0.101 nan 8.380 nan 0.000 0.532 5 I N -0.575 119.978 120.570 -0.030 0.000 2.394 5 I HA -0.172 3.999 4.170 0.001 0.000 0.251 5 I C 1.024 177.113 176.117 -0.047 0.000 1.136 5 I CA 1.485 62.759 61.300 -0.043 0.000 1.425 5 I CB -0.117 37.848 38.000 -0.057 0.000 1.079 5 I HN 0.708 nan 8.210 nan 0.000 0.425 6 T N 0.553 115.082 114.554 -0.042 0.000 2.777 6 T HA -0.154 4.196 4.350 0.001 0.000 0.266 6 T C 1.439 176.121 174.700 -0.031 0.000 1.040 6 T CA 1.670 63.744 62.100 -0.043 0.000 1.141 6 T CB -0.278 68.567 68.868 -0.038 0.000 0.868 6 T HN 0.390 nan 8.240 nan 0.000 0.444 7 D N 0.784 121.171 120.400 -0.022 0.000 2.149 7 D HA 0.041 4.681 4.640 0.001 0.000 0.201 7 D C 2.041 178.339 176.300 -0.004 0.000 0.972 7 D CA 0.353 54.344 54.000 -0.016 0.000 0.835 7 D CB -0.396 40.394 40.800 -0.015 0.000 0.966 7 D HN 0.242 nan 8.370 nan 0.000 0.476 8 L N 0.088 121.315 121.223 0.007 0.000 2.017 8 L HA -0.202 4.139 4.340 0.001 0.000 0.208 8 L C 2.487 179.420 176.870 0.104 0.000 1.073 8 L CA 1.303 56.175 54.840 0.053 0.000 0.745 8 L CB -0.209 41.870 42.059 0.033 0.000 0.894 8 L HN 0.107 nan 8.230 nan 0.000 0.432 9 c N -0.289 118.324 118.600 0.021 0.000 2.429 9 c HA -0.143 4.427 4.570 0.001 0.000 0.277 9 c C 3.005 177.128 174.090 0.056 0.000 1.262 9 c CA 0.818 57.144 56.329 -0.005 0.000 1.733 9 c CB -1.041 41.414 42.510 -0.092 0.000 2.010 9 c HN 0.680 nan 8.230 nan 0.000 0.483 10 A N -0.483 122.346 122.820 0.015 0.000 2.178 10 A HA -0.168 4.152 4.320 0.001 0.000 0.218 10 A C 1.896 179.466 177.584 -0.024 0.000 1.157 10 A CA 1.535 53.571 52.037 -0.001 0.000 0.689 10 A CB -0.568 18.422 19.000 -0.017 0.000 0.787 10 A HN 0.806 nan 8.150 nan 0.000 0.465 11 E N -1.823 118.355 120.200 -0.037 0.000 2.371 11 E HA 0.001 4.352 4.350 0.001 0.000 0.194 11 E C -0.564 175.790 176.600 -0.411 0.000 1.012 11 E CA 0.205 56.461 56.400 -0.241 0.000 0.860 11 E CB 0.045 29.535 29.700 -0.349 0.000 0.811 11 E HN 0.771 nan 8.360 nan 0.000 0.502 12 Y N -0.417 119.831 120.300 -0.087 0.000 2.496 12 Y HA 0.284 4.834 4.550 0.000 0.000 0.331 12 Y C 0.245 176.134 175.900 -0.019 0.000 1.140 12 Y CA -0.848 57.218 58.100 -0.057 0.000 1.166 12 Y CB 0.847 39.336 38.460 0.048 0.000 1.249 12 Y HN -0.089 nan 8.280 nan 0.000 0.479 13 H N 0.429 119.659 119.070 0.267 0.000 2.551 13 H HA 0.179 4.735 4.556 0.001 0.000 0.358 13 H C -0.151 175.330 175.328 0.256 0.000 1.151 13 H CA -0.082 56.082 56.048 0.194 0.000 1.374 13 H CB 0.313 30.168 29.762 0.154 0.000 1.473 13 H HN 0.722 nan 8.280 nan 0.000 0.574 14 N N -0.576 118.308 118.700 0.308 0.000 2.741 14 N HA -0.196 4.544 4.740 0.001 0.000 0.250 14 N C -0.874 174.764 175.510 0.214 0.000 1.115 14 N CA 0.743 53.945 53.050 0.254 0.000 0.724 14 N CB -0.960 37.708 38.487 0.301 0.000 1.090 14 N HN 0.684 nan 8.380 nan 0.000 0.558 15 T N -2.348 112.252 114.554 0.077 0.000 2.932 15 T HA 0.651 5.002 4.350 0.001 0.000 0.289 15 T C -0.494 174.139 174.700 -0.111 0.000 1.039 15 T CA -0.819 61.212 62.100 -0.116 0.000 1.024 15 T CB 2.819 71.537 68.868 -0.251 0.000 1.090 15 T HN 0.298 nan 8.240 nan 0.000 0.496 16 Q N 0.844 120.536 119.800 -0.180 0.000 2.534 16 Q HA 0.536 4.876 4.340 0.001 0.000 0.290 16 Q C -1.721 174.139 176.000 -0.234 0.000 0.991 16 Q CA -1.195 54.492 55.803 -0.194 0.000 0.783 16 Q CB 1.624 30.226 28.738 -0.227 0.000 1.470 16 Q HN 0.568 nan 8.270 nan 0.000 0.406 17 I N 2.364 122.799 120.570 -0.225 0.000 2.396 17 I HA 0.319 4.490 4.170 0.001 0.000 0.292 17 I C -0.216 175.726 176.117 -0.292 0.000 0.999 17 I CA -0.295 60.886 61.300 -0.198 0.000 1.310 17 I CB 0.892 38.814 38.000 -0.130 0.000 1.404 17 I HN 0.632 nan 8.210 nan 0.000 0.496 18 H N 4.305 123.326 119.070 -0.082 0.000 2.481 18 H HA 0.333 4.890 4.556 0.000 0.000 0.333 18 H C -0.458 174.799 175.328 -0.118 0.000 1.066 18 H CA -0.345 55.668 56.048 -0.058 0.000 1.209 18 H CB 1.712 31.463 29.762 -0.017 0.000 1.445 18 H HN 0.397 nan 8.280 nan 0.000 0.488 19 T N 5.366 119.934 114.554 0.022 0.000 2.743 19 T HA 0.235 4.585 4.350 0.001 0.000 0.292 19 T C 1.483 176.145 174.700 -0.063 0.000 0.972 19 T CA -0.408 61.671 62.100 -0.035 0.000 0.967 19 T CB 0.598 69.450 68.868 -0.027 0.000 0.926 19 T HN 0.410 nan 8.240 nan 0.000 0.459 20 L N 2.136 123.275 121.223 -0.140 0.000 2.547 20 L HA 0.302 4.642 4.340 0.001 0.000 0.218 20 L C 0.800 177.611 176.870 -0.098 0.000 1.048 20 L CA -0.311 54.402 54.840 -0.212 0.000 0.859 20 L CB -0.144 41.563 42.059 -0.587 0.000 1.128 20 L HN 0.479 nan 8.230 nan 0.000 0.483 21 N N 2.144 120.810 118.700 -0.057 0.000 2.699 21 N HA -0.221 4.519 4.740 0.001 0.000 0.256 21 N C -0.692 174.841 175.510 0.039 0.000 0.993 21 N CA 1.183 54.232 53.050 -0.002 0.000 0.759 21 N CB -0.977 37.509 38.487 -0.002 0.000 0.906 21 N HN 0.455 nan 8.380 nan 0.000 0.541 22 D N -0.726 119.726 120.400 0.087 0.000 2.622 22 D HA 0.271 4.912 4.640 0.001 0.000 0.255 22 D C -0.721 175.762 176.300 0.304 0.000 1.246 22 D CA -0.703 53.405 54.000 0.181 0.000 0.795 22 D CB 1.071 42.002 40.800 0.218 0.000 1.369 22 D HN 0.196 nan 8.370 nan 0.000 0.425 23 K N 0.924 121.476 120.400 0.254 0.000 2.138 23 K HA 0.479 4.800 4.320 0.001 0.000 0.251 23 K C 0.110 176.844 176.600 0.225 0.000 1.015 23 K CA -0.587 55.829 56.287 0.214 0.000 0.917 23 K CB 0.798 33.353 32.500 0.092 0.000 1.021 23 K HN 0.360 nan 8.250 nan 0.000 0.485 24 I N 2.355 122.952 120.570 0.045 0.000 2.496 24 I HA -0.011 4.160 4.170 0.001 0.000 0.285 24 I C 0.728 176.885 176.117 0.067 0.000 1.080 24 I CA -0.261 60.909 61.300 -0.216 0.000 1.404 24 I CB 0.408 38.378 38.000 -0.051 0.000 1.403 24 I HN 0.706 nan 8.210 nan 0.000 0.539 25 F N 5.552 125.434 119.950 -0.113 0.000 2.270 25 F HA 0.017 4.544 4.527 0.001 0.000 0.295 25 F C 1.161 177.046 175.800 0.142 0.000 1.087 25 F CA 0.403 58.434 58.000 0.052 0.000 1.365 25 F CB 0.364 39.377 39.000 0.022 0.000 1.056 25 F HN 0.497 nan 8.300 nan 0.000 0.506 26 S N -1.156 114.542 115.700 -0.003 0.000 2.536 26 S HA 0.390 4.860 4.470 0.001 0.000 0.271 26 S C -1.610 172.816 174.600 -0.291 0.000 1.134 26 S CA -0.605 57.454 58.200 -0.235 0.000 0.897 26 S CB 1.344 64.495 63.200 -0.081 0.000 1.094 26 S HN 0.234 nan 8.310 nan 0.000 0.473 27 Y N 1.667 121.540 120.300 -0.711 0.000 2.350 27 Y HA 0.659 5.210 4.550 0.000 0.000 0.338 27 Y C -0.798 174.904 175.900 -0.330 0.000 0.961 27 Y CA -0.119 57.683 58.100 -0.497 0.000 1.100 27 Y CB 2.092 40.161 38.460 -0.652 0.000 1.179 27 Y HN 0.867 nan 8.280 nan 0.000 0.454 28 T N 6.582 120.691 114.554 -0.742 0.000 2.841 28 T HA 0.461 4.811 4.350 0.001 0.000 0.283 28 T C -1.281 173.012 174.700 -0.679 0.000 1.000 28 T CA -0.854 60.930 62.100 -0.526 0.000 0.977 28 T CB 1.434 70.132 68.868 -0.284 0.000 0.979 28 T HN 0.746 nan 8.240 nan 0.000 0.446 29 E N 0.509 120.472 120.200 -0.394 0.000 2.408 29 E HA 0.733 5.083 4.350 0.001 0.000 0.275 29 E C -1.332 175.207 176.600 -0.102 0.000 0.935 29 E CA -0.996 55.260 56.400 -0.240 0.000 0.775 29 E CB 2.042 31.666 29.700 -0.126 0.000 1.277 29 E HN 0.439 nan 8.360 nan 0.000 0.455 30 S N 1.379 117.040 115.700 -0.064 0.000 2.547 30 S HA 0.368 4.839 4.470 0.001 0.000 0.281 30 S C -0.333 174.258 174.600 -0.014 0.000 1.118 30 S CA -0.851 57.327 58.200 -0.037 0.000 0.947 30 S CB 0.971 64.146 63.200 -0.042 0.000 1.053 30 S HN 0.709 nan 8.310 nan 0.000 0.482 31 L N 2.790 124.009 121.223 -0.007 0.000 2.818 31 L HA 0.783 5.123 4.340 0.001 0.000 0.243 31 L C 0.634 177.503 176.870 -0.002 0.000 1.185 31 L CA -0.415 54.425 54.840 0.001 0.000 0.988 31 L CB -0.068 41.994 42.059 0.005 0.000 1.292 31 L HN 0.574 nan 8.230 nan 0.000 0.519 32 A N 0.793 123.609 122.820 -0.007 0.000 2.477 32 A HA 0.563 4.883 4.320 0.001 0.000 0.246 32 A C 0.977 178.559 177.584 -0.004 0.000 1.078 32 A CA 0.223 52.256 52.037 -0.006 0.000 0.770 32 A CB -0.188 18.806 19.000 -0.010 0.000 1.011 32 A HN 0.442 nan 8.150 nan 0.000 0.494 33 G N 1.284 110.082 108.800 -0.003 0.000 2.305 33 G HA2 0.388 4.348 3.960 0.001 0.000 0.243 33 G HA3 0.388 4.348 3.960 0.001 0.000 0.243 33 G C 0.535 175.434 174.900 -0.002 0.000 1.288 33 G CA 0.109 45.208 45.100 -0.001 0.000 0.901 33 G HN 0.934 nan 8.290 nan 0.000 0.516 34 K N 0.522 120.921 120.400 -0.001 0.000 3.547 34 K HA -0.156 4.165 4.320 0.001 0.000 0.309 34 K C 0.809 177.408 176.600 -0.001 0.000 1.324 34 K CA 1.270 57.556 56.287 -0.002 0.000 0.988 34 K CB -0.906 31.591 32.500 -0.005 0.000 1.261 34 K HN 0.602 nan 8.250 nan 0.000 0.444 35 R N 1.065 121.563 120.500 -0.002 0.000 2.776 35 R HA 0.135 4.475 4.340 0.001 0.000 0.391 35 R C -0.698 175.600 176.300 -0.003 0.000 1.116 35 R CA -0.230 55.868 56.100 -0.004 0.000 1.056 35 R CB 0.397 30.691 30.300 -0.011 0.000 1.369 35 R HN 0.175 nan 8.270 nan 0.000 0.590 36 E N 2.444 122.647 120.200 0.006 0.000 1.791 36 E HA 0.143 4.493 4.350 0.001 0.000 0.263 36 E C 0.585 177.195 176.600 0.015 0.000 1.213 36 E CA 0.176 56.581 56.400 0.009 0.000 0.991 36 E CB 0.194 29.904 29.700 0.016 0.000 1.068 36 E HN 0.295 nan 8.360 nan 0.000 0.417 37 M N -0.671 118.929 119.600 0.000 0.000 2.721 37 M HA 0.844 5.325 4.480 0.001 0.000 0.271 37 M C -1.626 174.647 176.300 -0.044 0.000 1.259 37 M CA -1.219 54.080 55.300 -0.000 0.000 0.835 37 M CB 1.896 34.498 32.600 0.004 0.000 1.689 37 M HN 0.145 nan 8.290 nan 0.000 0.470 38 A N 1.666 124.455 122.820 -0.050 0.000 2.386 38 A HA 0.918 5.238 4.320 0.001 0.000 0.311 38 A C -1.303 176.204 177.584 -0.128 0.000 1.068 38 A CA -0.789 51.151 52.037 -0.161 0.000 0.743 38 A CB 1.322 20.252 19.000 -0.118 0.000 1.258 38 A HN 0.828 nan 8.150 nan 0.000 0.429 39 I N 2.749 123.184 120.570 -0.225 0.000 2.498 39 I HA 0.483 4.653 4.170 0.001 0.000 0.290 39 I C -0.468 175.557 176.117 -0.153 0.000 1.032 39 I CA -0.527 60.701 61.300 -0.120 0.000 1.073 39 I CB 1.877 39.813 38.000 -0.108 0.000 1.251 39 I HN 0.727 nan 8.210 nan 0.000 0.426 40 I N 2.314 122.882 120.570 -0.005 0.000 2.693 40 I HA 0.844 5.014 4.170 0.001 0.000 0.303 40 I C -0.225 175.922 176.117 0.050 0.000 1.025 40 I CA -0.333 60.968 61.300 0.003 0.000 1.086 40 I CB 2.342 40.380 38.000 0.064 0.000 1.268 40 I HN 0.604 nan 8.210 nan 0.000 0.440 41 T N 0.385 114.927 114.554 -0.019 0.000 2.887 41 T HA 0.713 5.063 4.350 0.001 0.000 0.292 41 T C -0.921 173.698 174.700 -0.135 0.000 1.087 41 T CA -0.547 61.582 62.100 0.047 0.000 1.009 41 T CB 1.755 70.680 68.868 0.094 0.000 1.203 41 T HN 0.478 nan 8.240 nan 0.000 0.518 42 F N -0.494 119.569 119.950 0.188 0.000 2.598 42 F HA 0.681 5.208 4.527 0.000 0.000 0.327 42 F C 1.865 177.688 175.800 0.039 0.000 1.057 42 F CA -0.845 57.269 58.000 0.190 0.000 0.957 42 F CB 1.278 40.380 39.000 0.170 0.000 1.278 42 F HN 0.835 nan 8.300 nan 0.000 0.484 43 K N 0.296 120.807 120.400 0.186 0.000 2.211 43 K HA -0.191 4.129 4.320 0.001 0.000 0.204 43 K C 1.034 177.581 176.600 -0.089 0.000 1.047 43 K CA 1.963 58.180 56.287 -0.116 0.000 0.935 43 K CB -1.325 31.180 32.500 0.008 0.000 0.728 43 K HN 0.702 nan 8.250 nan 0.000 0.452 44 N N -0.719 118.006 118.700 0.041 0.000 2.515 44 N HA 0.127 4.868 4.740 0.001 0.000 0.191 44 N C 1.261 176.758 175.510 -0.022 0.000 1.182 44 N CA 1.016 54.071 53.050 0.008 0.000 0.879 44 N CB -0.044 38.464 38.487 0.035 0.000 0.984 44 N HN 0.710 nan 8.380 nan 0.000 0.453 45 G N -1.493 107.280 108.800 -0.044 0.000 2.176 45 G HA2 -0.236 3.725 3.960 0.001 0.000 0.253 45 G HA3 -0.236 3.725 3.960 0.001 0.000 0.253 45 G C 0.259 175.115 174.900 -0.073 0.000 0.979 45 G CA 0.194 45.251 45.100 -0.072 0.000 0.641 45 G HN 0.854 nan 8.290 nan 0.000 0.530 46 A N 0.250 123.057 122.820 -0.023 0.000 2.488 46 A HA 0.613 4.934 4.320 0.001 0.000 0.249 46 A C 0.551 177.996 177.584 -0.232 0.000 1.083 46 A CA 1.467 53.404 52.037 -0.167 0.000 0.768 46 A CB 0.355 19.331 19.000 -0.040 0.000 1.017 46 A HN 0.821 nan 8.150 nan 0.000 0.496 47 T N 2.681 116.851 114.554 -0.640 0.000 2.841 47 T HA 0.644 4.994 4.350 0.001 0.000 0.285 47 T C -1.049 173.185 174.700 -0.777 0.000 0.991 47 T CA 0.055 61.879 62.100 -0.459 0.000 0.966 47 T CB 0.405 69.112 68.868 -0.268 0.000 0.962 47 T HN 0.392 nan 8.240 nan 0.000 0.438 48 F N 1.706 121.697 119.950 0.068 0.000 2.588 48 F HA 0.587 5.114 4.527 0.000 0.000 0.314 48 F C 0.084 175.925 175.800 0.068 0.000 1.069 48 F CA -1.132 56.924 58.000 0.094 0.000 0.931 48 F CB 2.024 41.114 39.000 0.150 0.000 1.260 48 F HN 0.462 nan 8.300 nan 0.000 0.465 49 Q N 0.324 120.291 119.800 0.278 0.000 2.387 49 Q HA 0.810 5.151 4.340 0.001 0.000 0.273 49 Q C -1.937 174.175 176.000 0.186 0.000 1.089 49 Q CA -1.107 54.796 55.803 0.167 0.000 0.824 49 Q CB 2.458 31.268 28.738 0.120 0.000 1.367 49 Q HN 0.444 nan 8.270 nan 0.000 0.443 50 V N 2.116 122.106 119.914 0.127 0.000 2.364 50 V HA 0.175 4.295 4.120 0.001 0.000 0.272 50 V C 0.068 176.231 176.094 0.114 0.000 1.036 50 V CA -0.543 61.832 62.300 0.125 0.000 0.880 50 V CB 0.836 32.715 31.823 0.095 0.000 0.991 50 V HN 0.808 nan 8.190 nan 0.000 0.460 51 E N 2.655 122.947 120.200 0.155 0.000 2.442 51 E HA 0.088 4.438 4.350 0.001 0.000 0.262 51 E C -0.280 176.416 176.600 0.160 0.000 1.004 51 E CA -0.283 56.218 56.400 0.167 0.000 0.928 51 E CB 1.004 30.854 29.700 0.251 0.000 0.937 51 E HN 0.519 nan 8.360 nan 0.000 0.446 52 V N 6.016 125.996 119.914 0.110 0.000 2.584 52 V HA -0.056 4.064 4.120 0.001 0.000 0.303 52 V C -1.928 174.261 176.094 0.159 0.000 1.035 52 V CA -0.810 61.544 62.300 0.091 0.000 1.172 52 V CB -0.243 31.605 31.823 0.040 0.000 0.896 52 V HN 0.629 nan 8.190 nan 0.000 0.486 53 P HA 0.371 nan 4.420 nan 0.000 0.266 53 P C 0.311 177.680 177.300 0.113 0.000 1.195 53 P CA 0.536 63.814 63.100 0.297 0.000 0.768 53 P CB 0.733 32.532 31.700 0.165 0.000 0.838 54 G N 0.063 108.863 108.800 -0.000 0.000 2.634 54 G HA2 0.341 4.301 3.960 0.001 0.000 0.309 54 G HA3 0.341 4.301 3.960 0.001 0.000 0.309 54 G C 0.695 175.495 174.900 -0.167 0.000 1.299 54 G CA 0.059 45.076 45.100 -0.138 0.000 0.798 54 G HN 0.341 nan 8.290 nan 0.000 0.490 55 S N -0.409 115.201 115.700 -0.149 0.000 2.428 55 S HA -0.158 4.312 4.470 0.001 0.000 0.230 55 S C 1.997 176.517 174.600 -0.133 0.000 1.014 55 S CA 1.819 59.957 58.200 -0.103 0.000 0.957 55 S CB -0.232 62.923 63.200 -0.076 0.000 0.784 55 S HN 0.777 nan 8.310 nan 0.000 0.499 56 Q N 1.551 121.202 119.800 -0.248 0.000 2.364 56 Q HA -0.115 4.225 4.340 0.001 0.000 0.209 56 Q C -0.293 175.597 176.000 -0.184 0.000 0.977 56 Q CA 1.050 56.692 55.803 -0.268 0.000 0.885 56 Q CB -0.787 27.718 28.738 -0.389 0.000 0.941 56 Q HN 0.819 nan 8.270 nan 0.000 0.464 57 H N 1.262 120.283 119.070 -0.082 0.000 2.467 57 H HA 0.454 5.011 4.556 0.000 0.000 0.326 57 H C 0.246 175.562 175.328 -0.021 0.000 1.094 57 H CA -0.950 55.064 56.048 -0.057 0.000 1.253 57 H CB 1.319 31.055 29.762 -0.043 0.000 1.439 57 H HN 0.250 nan 8.280 nan 0.000 0.479 58 I N -0.827 119.817 120.570 0.124 0.000 2.834 58 I HA 0.152 4.322 4.170 0.001 0.000 0.305 58 I C 0.960 177.118 176.117 0.069 0.000 1.008 58 I CA -0.556 60.791 61.300 0.078 0.000 1.273 58 I CB 1.128 39.170 38.000 0.069 0.000 1.432 58 I HN 0.581 nan 8.210 nan 0.000 0.557 59 D N 1.994 122.424 120.400 0.050 0.000 2.133 59 D HA -0.249 4.391 4.640 0.001 0.000 0.195 59 D C 2.085 178.406 176.300 0.034 0.000 0.997 59 D CA 2.394 56.417 54.000 0.040 0.000 0.840 59 D CB 0.129 40.947 40.800 0.031 0.000 0.947 59 D HN 0.773 nan 8.370 nan 0.000 0.452 60 S N -0.842 114.880 115.700 0.036 0.000 2.447 60 S HA -0.184 4.286 4.470 0.001 0.000 0.233 60 S C 1.833 176.448 174.600 0.025 0.000 1.006 60 S CA 0.707 58.926 58.200 0.031 0.000 0.957 60 S CB -0.477 62.745 63.200 0.038 0.000 0.773 60 S HN 0.415 nan 8.310 nan 0.000 0.507 61 Q N 0.797 120.611 119.800 0.023 0.000 2.435 61 Q HA 0.098 4.438 4.340 0.001 0.000 0.207 61 Q C 1.923 177.895 176.000 -0.046 0.000 0.956 61 Q CA 0.572 56.367 55.803 -0.013 0.000 0.917 61 Q CB -0.076 28.637 28.738 -0.043 0.000 0.997 61 Q HN 0.586 nan 8.270 nan 0.000 0.497 62 K N 1.426 121.816 120.400 -0.016 0.000 2.057 62 K HA -0.165 4.156 4.320 0.001 0.000 0.206 62 K C 2.035 178.629 176.600 -0.011 0.000 1.050 62 K CA 1.380 57.658 56.287 -0.014 0.000 0.935 62 K CB -0.147 32.363 32.500 0.016 0.000 0.715 62 K HN 0.287 nan 8.250 nan 0.000 0.439 63 K N 0.751 121.150 120.400 -0.001 0.000 2.097 63 K HA -0.001 4.319 4.320 0.001 0.000 0.205 63 K C 2.152 178.752 176.600 -0.000 0.000 1.050 63 K CA 1.301 57.590 56.287 0.003 0.000 0.938 63 K CB -0.192 32.313 32.500 0.008 0.000 0.718 63 K HN 0.006 nan 8.250 nan 0.000 0.442 64 A N 1.503 124.319 122.820 -0.006 0.000 2.014 64 A HA 0.058 4.379 4.320 0.001 0.000 0.218 64 A C 2.088 179.665 177.584 -0.011 0.000 1.163 64 A CA 0.688 52.722 52.037 -0.005 0.000 0.652 64 A CB -0.433 18.566 19.000 -0.002 0.000 0.808 64 A HN 0.305 nan 8.150 nan 0.000 0.449 65 I N -0.373 120.177 120.570 -0.033 0.000 2.353 65 I HA -0.164 4.007 4.170 0.001 0.000 0.248 65 I C 2.249 178.367 176.117 0.002 0.000 1.119 65 I CA 0.956 62.234 61.300 -0.036 0.000 1.417 65 I CB -0.158 37.786 38.000 -0.093 0.000 1.078 65 I HN 0.255 nan 8.210 nan 0.000 0.421 66 E N 0.523 120.727 120.200 0.005 0.000 2.106 66 E HA -0.214 4.136 4.350 0.001 0.000 0.192 66 E C 2.126 178.741 176.600 0.025 0.000 0.984 66 E CA 0.842 57.254 56.400 0.020 0.000 0.806 66 E CB -0.303 29.407 29.700 0.017 0.000 0.750 66 E HN 0.458 nan 8.360 nan 0.000 0.458 67 R N 0.261 120.771 120.500 0.018 0.000 2.073 67 R HA -0.069 4.271 4.340 0.001 0.000 0.229 67 R C 2.292 178.607 176.300 0.025 0.000 1.120 67 R CA 1.208 57.319 56.100 0.018 0.000 0.967 67 R CB -0.180 30.127 30.300 0.011 0.000 0.862 67 R HN 0.036 nan 8.270 nan 0.000 0.436 68 M N 1.461 121.078 119.600 0.028 0.000 2.108 68 M HA -0.150 4.330 4.480 0.001 0.000 0.261 68 M C 1.691 178.035 176.300 0.072 0.000 1.066 68 M CA 1.881 57.206 55.300 0.042 0.000 1.107 68 M CB -0.031 32.593 32.600 0.039 0.000 1.356 68 M HN 0.038 nan 8.290 nan 0.000 0.406 69 K N -0.259 120.192 120.400 0.084 0.000 2.057 69 K HA -0.166 4.154 4.320 0.001 0.000 0.207 69 K C 1.673 178.350 176.600 0.128 0.000 1.049 69 K CA 1.595 57.968 56.287 0.143 0.000 0.931 69 K CB -0.391 32.189 32.500 0.134 0.000 0.714 69 K HN 0.365 nan 8.250 nan 0.000 0.440 70 D N 0.181 120.618 120.400 0.062 0.000 2.104 70 D HA -0.133 4.508 4.640 0.001 0.000 0.194 70 D C 1.872 178.167 176.300 -0.008 0.000 0.994 70 D CA 1.376 55.383 54.000 0.013 0.000 0.830 70 D CB -0.510 40.295 40.800 0.009 0.000 0.959 70 D HN 0.108 nan 8.370 nan 0.000 0.452 71 T N 0.893 115.457 114.554 0.017 0.000 2.759 71 T HA -0.090 4.260 4.350 0.001 0.000 0.269 71 T C 2.128 176.841 174.700 0.022 0.000 1.042 71 T CA 0.629 62.738 62.100 0.015 0.000 1.140 71 T CB -0.207 68.676 68.868 0.025 0.000 0.864 71 T HN 0.135 nan 8.240 nan 0.000 0.455 72 L N 0.239 121.499 121.223 0.061 0.000 2.109 72 L HA 0.022 4.362 4.340 0.001 0.000 0.207 72 L C 2.837 179.681 176.870 -0.044 0.000 1.086 72 L CA 1.139 56.041 54.840 0.103 0.000 0.760 72 L CB -0.483 41.729 42.059 0.255 0.000 0.910 72 L HN 0.129 nan 8.230 nan 0.000 0.437 73 R N 0.918 121.251 120.500 -0.279 0.000 2.075 73 R HA -0.140 4.201 4.340 0.001 0.000 0.232 73 R C 2.325 178.474 176.300 -0.251 0.000 1.126 73 R CA 1.408 57.090 56.100 -0.697 0.000 0.963 73 R CB -0.231 29.605 30.300 -0.772 0.000 0.858 73 R HN 0.249 nan 8.270 nan 0.000 0.435 74 I N 1.035 121.522 120.570 -0.138 0.000 2.163 74 I HA -0.273 3.897 4.170 0.001 0.000 0.243 74 I C 2.635 178.723 176.117 -0.049 0.000 1.085 74 I CA 1.539 62.794 61.300 -0.075 0.000 1.347 74 I CB -0.407 37.564 38.000 -0.048 0.000 1.044 74 I HN 0.272 nan 8.210 nan 0.000 0.408 75 A N -0.016 122.792 122.820 -0.019 0.000 1.902 75 A HA -0.288 4.032 4.320 0.001 0.000 0.217 75 A C 2.325 179.909 177.584 0.000 0.000 1.181 75 A CA 1.728 53.769 52.037 0.005 0.000 0.623 75 A CB -1.089 17.938 19.000 0.045 0.000 0.818 75 A HN 0.547 nan 8.150 nan 0.000 0.443 76 Y N 0.552 120.795 120.300 -0.094 0.000 2.097 76 Y HA -0.187 4.364 4.550 0.000 0.000 0.282 76 Y C 1.936 177.777 175.900 -0.099 0.000 1.152 76 Y CA 2.008 60.048 58.100 -0.099 0.000 1.136 76 Y CB -0.378 38.005 38.460 -0.128 0.000 0.975 76 Y HN 0.210 nan 8.280 nan 0.000 0.498 77 L N -0.414 120.688 121.223 -0.203 0.000 2.141 77 L HA -0.157 4.183 4.340 0.001 0.000 0.209 77 L C 2.230 178.967 176.870 -0.222 0.000 1.094 77 L CA 1.796 56.489 54.840 -0.245 0.000 0.763 77 L CB -0.829 41.180 42.059 -0.084 0.000 0.908 77 L HN 0.400 nan 8.230 nan 0.000 0.437 78 T N -4.419 110.041 114.554 -0.156 0.000 3.107 78 T HA 0.050 4.401 4.350 0.001 0.000 0.249 78 T C 0.632 175.261 174.700 -0.118 0.000 1.096 78 T CA -0.200 61.832 62.100 -0.113 0.000 1.012 78 T CB -0.074 68.753 68.868 -0.069 0.000 0.977 78 T HN 0.371 nan 8.240 nan 0.000 0.527 79 E N 0.363 120.459 120.200 -0.174 0.000 2.476 79 E HA -0.183 4.167 4.350 0.001 0.000 0.251 79 E C 0.179 176.750 176.600 -0.049 0.000 1.130 79 E CA 0.124 56.442 56.400 -0.136 0.000 0.736 79 E CB -2.084 27.539 29.700 -0.129 0.000 1.298 79 E HN 0.837 nan 8.360 nan 0.000 0.400 80 A N 0.727 123.529 122.820 -0.028 0.000 2.401 80 A HA 0.520 4.840 4.320 0.001 0.000 0.259 80 A C 0.643 178.256 177.584 0.047 0.000 1.103 80 A CA 0.355 52.395 52.037 0.006 0.000 0.789 80 A CB 0.446 19.449 19.000 0.005 0.000 1.035 80 A HN 0.366 nan 8.150 nan 0.000 0.491 81 K N 1.911 122.342 120.400 0.051 0.000 2.412 81 K HA 0.466 4.786 4.320 0.001 0.000 0.284 81 K C -0.262 176.390 176.600 0.087 0.000 1.046 81 K CA -0.082 56.253 56.287 0.080 0.000 0.999 81 K CB -0.187 32.345 32.500 0.055 0.000 0.941 81 K HN 0.836 nan 8.250 nan 0.000 0.474 82 V N 3.880 123.881 119.914 0.145 0.000 2.432 82 V HA 0.067 4.187 4.120 0.001 0.000 0.271 82 V C 1.610 177.727 176.094 0.039 0.000 1.046 82 V CA -0.317 62.053 62.300 0.117 0.000 0.945 82 V CB 0.949 32.911 31.823 0.232 0.000 0.992 82 V HN 1.105 nan 8.190 nan 0.000 0.471 83 E N 4.771 124.975 120.200 0.006 0.000 2.004 83 E HA -0.012 4.338 4.350 0.001 0.000 0.192 83 E C 0.363 176.928 176.600 -0.059 0.000 0.987 83 E CA 0.908 57.295 56.400 -0.022 0.000 0.822 83 E CB 0.344 30.034 29.700 -0.017 0.000 0.779 83 E HN 0.644 nan 8.360 nan 0.000 0.458 84 K N 0.075 120.436 120.400 -0.064 0.000 2.385 84 K HA 0.507 4.828 4.320 0.001 0.000 0.248 84 K C -1.054 175.474 176.600 -0.120 0.000 0.955 84 K CA -0.561 55.671 56.287 -0.091 0.000 0.816 84 K CB 2.258 34.714 32.500 -0.075 0.000 1.250 84 K HN 0.064 nan 8.250 nan 0.000 0.434 85 L N 1.276 122.400 121.223 -0.166 0.000 2.346 85 L HA 0.467 4.807 4.340 0.001 0.000 0.276 85 L C -0.718 176.051 176.870 -0.168 0.000 1.006 85 L CA -1.075 53.640 54.840 -0.209 0.000 0.817 85 L CB 1.922 43.733 42.059 -0.415 0.000 1.272 85 L HN 0.681 nan 8.230 nan 0.000 0.421 86 c N 4.893 123.379 118.600 -0.189 0.000 2.307 86 c HA 0.742 5.313 4.570 0.001 0.000 0.340 86 c C 0.144 174.059 174.090 -0.291 0.000 1.275 86 c CA -0.415 55.773 56.329 -0.235 0.000 1.811 86 c CB 0.040 42.386 42.510 -0.274 0.000 2.372 86 c HN 0.609 nan 8.230 nan 0.000 0.531 87 V N 4.726 124.494 119.914 -0.243 0.000 2.962 87 V HA 0.686 4.806 4.120 0.001 0.000 0.313 87 V C -0.810 175.132 176.094 -0.253 0.000 1.099 87 V CA -0.899 61.300 62.300 -0.167 0.000 0.971 87 V CB 1.679 33.598 31.823 0.160 0.000 1.028 87 V HN 0.917 nan 8.190 nan 0.000 0.430 88 W N 3.628 124.937 121.300 0.015 0.000 2.345 88 W HA 0.312 4.972 4.660 0.001 0.000 0.308 88 W C 0.567 177.060 176.519 -0.043 0.000 1.273 88 W CA -0.006 57.340 57.345 0.001 0.000 1.243 88 W CB 1.107 30.589 29.460 0.036 0.000 1.260 88 W HN 1.022 nan 8.180 nan 0.000 0.509 89 N N 1.270 119.996 118.700 0.044 0.000 2.268 89 N HA -0.142 4.598 4.740 0.001 0.000 0.204 89 N C 0.338 175.906 175.510 0.097 0.000 1.124 89 N CA 0.055 52.985 53.050 -0.200 0.000 0.838 89 N CB -0.499 37.788 38.487 -0.333 0.000 0.994 89 N HN 0.258 nan 8.380 nan 0.000 0.489 90 N N 0.282 119.087 118.700 0.174 0.000 2.295 90 N HA 0.051 4.791 4.740 0.001 0.000 0.221 90 N C -0.574 175.025 175.510 0.149 0.000 1.129 90 N CA -0.006 53.133 53.050 0.148 0.000 0.836 90 N CB 0.297 38.855 38.487 0.118 0.000 1.040 90 N HN 0.003 nan 8.380 nan 0.000 0.494 91 K N -0.330 120.202 120.400 0.219 0.000 2.477 91 K HA 0.465 4.785 4.320 0.001 0.000 0.255 91 K C -1.041 175.698 176.600 0.232 0.000 0.952 91 K CA -0.399 56.002 56.287 0.189 0.000 0.826 91 K CB 2.045 34.661 32.500 0.193 0.000 1.331 91 K HN -0.059 nan 8.250 nan 0.000 0.437 92 T N 2.872 117.501 114.554 0.125 0.000 2.881 92 T HA 0.402 4.752 4.350 0.001 0.000 0.291 92 T C -2.365 172.352 174.700 0.029 0.000 0.990 92 T CA -1.273 60.860 62.100 0.056 0.000 0.976 92 T CB 1.618 70.496 68.868 0.017 0.000 0.970 92 T HN 0.300 nan 8.240 nan 0.000 0.438 93 P HA 0.177 nan 4.420 nan 0.000 0.271 93 P C -0.156 177.224 177.300 0.133 0.000 1.244 93 P CA -0.461 62.617 63.100 -0.036 0.000 0.793 93 P CB 0.329 31.989 31.700 -0.067 0.000 0.984 94 H N -0.636 118.492 119.070 0.097 0.000 3.064 94 H HA 0.262 4.818 4.556 0.001 0.000 0.329 94 H C 0.359 175.895 175.328 0.347 0.000 1.020 94 H CA -0.043 56.160 56.048 0.259 0.000 1.402 94 H CB -0.316 29.669 29.762 0.372 0.000 1.379 94 H HN 0.409 nan 8.280 nan 0.000 0.594 95 A N 4.904 128.010 122.820 0.477 0.000 2.292 95 A HA 0.405 4.725 4.320 0.001 0.000 0.319 95 A C 0.345 178.172 177.584 0.405 0.000 1.206 95 A CA -0.729 51.567 52.037 0.432 0.000 0.835 95 A CB 0.251 19.515 19.000 0.440 0.000 1.164 95 A HN 0.699 nan 8.150 nan 0.000 0.505 96 I N 2.326 123.068 120.570 0.287 0.000 2.533 96 I HA 0.158 4.328 4.170 0.001 0.000 0.284 96 I C 1.304 177.457 176.117 0.060 0.000 1.109 96 I CA 0.276 61.642 61.300 0.110 0.000 1.412 96 I CB 1.469 39.517 38.000 0.081 0.000 1.396 96 I HN 0.797 nan 8.210 nan 0.000 0.543 97 A N 5.357 128.022 122.820 -0.259 0.000 2.055 97 A HA 0.737 5.057 4.320 0.001 0.000 0.205 97 A C 0.732 178.151 177.584 -0.276 0.000 1.235 97 A CA 0.686 52.429 52.037 -0.490 0.000 0.822 97 A CB 0.323 18.537 19.000 -1.310 0.000 0.903 97 A HN 0.773 nan 8.150 nan 0.000 0.473 98 A N -1.062 121.625 122.820 -0.222 0.000 2.597 98 A HA 0.641 4.961 4.320 0.001 0.000 0.292 98 A C -1.470 176.046 177.584 -0.114 0.000 1.057 98 A CA -0.206 51.746 52.037 -0.143 0.000 0.674 98 A CB 0.450 19.360 19.000 -0.151 0.000 1.278 98 A HN 0.744 nan 8.150 nan 0.000 0.416 99 I N 1.066 121.593 120.570 -0.071 0.000 2.647 99 I HA 0.700 4.870 4.170 0.001 0.000 0.295 99 I C -0.234 175.860 176.117 -0.038 0.000 1.078 99 I CA -0.280 60.989 61.300 -0.053 0.000 1.048 99 I CB 2.233 40.223 38.000 -0.015 0.000 1.239 99 I HN 0.902 nan 8.210 nan 0.000 0.421 100 S N 7.175 122.854 115.700 -0.036 0.000 2.503 100 S HA 0.735 5.205 4.470 0.001 0.000 0.301 100 S C -0.781 173.815 174.600 -0.007 0.000 1.087 100 S CA -0.889 57.297 58.200 -0.023 0.000 1.042 100 S CB 1.804 64.986 63.200 -0.030 0.000 1.043 100 S HN 0.617 nan 8.310 nan 0.000 0.489 101 M N 2.433 122.034 119.600 0.001 0.000 2.253 101 M HA 0.712 5.192 4.480 0.001 0.000 0.314 101 M C -0.664 175.639 176.300 0.005 0.000 1.019 101 M CA -0.531 54.775 55.300 0.011 0.000 0.932 101 M CB 2.224 34.834 32.600 0.017 0.000 1.606 101 M HN 0.961 nan 8.290 nan 0.000 0.430 102 A N 2.831 125.655 122.820 0.007 0.000 2.455 102 A HA 0.740 5.060 4.320 0.001 0.000 0.300 102 A C -0.961 176.627 177.584 0.008 0.000 1.040 102 A CA -1.010 51.029 52.037 0.004 0.000 0.697 102 A CB 1.095 20.094 19.000 -0.001 0.000 1.265 102 A HN 0.885 nan 8.150 nan 0.000 0.407 103 N N 0.000 118.704 118.700 0.006 0.000 1.763 103 N HA 0.000 4.740 4.740 0.001 0.000 0.220 103 N CA 0.000 53.055 53.050 0.008 0.000 0.885 103 N CB 0.000 38.489 38.487 0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667