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 1ltr_1_H DATA FIRST_RESID 1 DATA SEQUENCE APQSITELcS EYHNTQIYTI NDKILSYTES MAGKREMVII TFKSGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MEKLY 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 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.008 19.000 0.014 0.000 0.831 2 P HA 0.238 nan 4.420 nan 0.000 0.269 2 P C -0.263 177.040 177.300 0.006 0.000 1.215 2 P CA 0.137 63.242 63.100 0.008 0.000 0.780 2 P CB 0.691 32.402 31.700 0.018 0.000 0.898 3 Q N -0.499 119.301 119.800 0.000 0.000 2.247 3 Q HA 0.209 4.549 4.340 0.000 0.000 0.211 3 Q C 0.532 176.528 176.000 -0.006 0.000 0.861 3 Q CA -0.017 55.785 55.803 -0.002 0.000 0.949 3 Q CB 0.721 29.457 28.738 -0.003 0.000 1.115 3 Q HN 0.453 nan 8.270 nan 0.000 0.507 4 S N -0.403 115.292 115.700 -0.007 0.000 2.588 4 S HA 0.365 4.835 4.470 0.000 0.000 0.275 4 S C 0.197 174.787 174.600 -0.017 0.000 1.130 4 S CA -0.735 57.456 58.200 -0.014 0.000 0.855 4 S CB 1.511 64.701 63.200 -0.017 0.000 1.116 4 S HN 0.310 nan 8.310 nan 0.000 0.472 5 I N 2.484 123.037 120.570 -0.029 0.000 2.439 5 I HA -0.070 4.100 4.170 0.000 0.000 0.251 5 I C 1.699 177.789 176.117 -0.045 0.000 1.139 5 I CA 1.591 62.865 61.300 -0.043 0.000 1.438 5 I CB -0.219 37.745 38.000 -0.060 0.000 1.085 5 I HN 0.789 nan 8.210 nan 0.000 0.427 6 T N 0.098 114.628 114.554 -0.040 0.000 2.737 6 T HA -0.225 4.125 4.350 0.000 0.000 0.265 6 T C 1.715 176.401 174.700 -0.022 0.000 1.038 6 T CA 1.611 63.687 62.100 -0.039 0.000 1.144 6 T CB -0.260 68.585 68.868 -0.038 0.000 0.866 6 T HN 0.461 nan 8.240 nan 0.000 0.434 7 E N 0.668 120.859 120.200 -0.015 0.000 2.110 7 E HA -0.102 4.248 4.350 0.000 0.000 0.193 7 E C 2.163 178.770 176.600 0.010 0.000 0.988 7 E CA 0.696 57.092 56.400 -0.006 0.000 0.804 7 E CB -0.180 29.516 29.700 -0.007 0.000 0.745 7 E HN 0.434 nan 8.360 nan 0.000 0.458 8 L N 0.024 121.260 121.223 0.022 0.000 2.056 8 L HA -0.146 4.194 4.340 0.000 0.000 0.207 8 L C 2.505 179.457 176.870 0.137 0.000 1.078 8 L CA 1.179 56.064 54.840 0.075 0.000 0.749 8 L CB -0.294 41.796 42.059 0.052 0.000 0.901 8 L HN 0.295 nan 8.230 nan 0.000 0.433 9 c N -0.543 118.084 118.600 0.046 0.000 2.422 9 c HA -0.120 4.450 4.570 0.000 0.000 0.279 9 c C 2.985 177.128 174.090 0.088 0.000 1.305 9 c CA 1.331 57.680 56.329 0.034 0.000 1.757 9 c CB -0.858 41.615 42.510 -0.062 0.000 1.962 9 c HN 0.651 nan 8.230 nan 0.000 0.499 10 S N 0.329 116.056 115.700 0.044 0.000 2.442 10 S HA -0.143 4.327 4.470 0.000 0.000 0.236 10 S C 1.461 176.058 174.600 -0.005 0.000 1.007 10 S CA 1.117 59.330 58.200 0.021 0.000 0.965 10 S CB -0.372 62.828 63.200 -0.000 0.000 0.773 10 S HN 0.734 nan 8.310 nan 0.000 0.504 11 E N -0.570 119.611 120.200 -0.032 0.000 2.435 11 E HA 0.035 4.385 4.350 0.000 0.000 0.195 11 E C -0.590 175.736 176.600 -0.457 0.000 1.029 11 E CA 0.407 56.661 56.400 -0.243 0.000 0.865 11 E CB 0.167 29.665 29.700 -0.337 0.000 0.833 11 E HN 0.530 nan 8.360 nan 0.000 0.510 12 Y N -0.345 119.921 120.300 -0.056 0.000 2.487 12 Y HA 0.281 4.831 4.550 0.000 0.000 0.337 12 Y C 0.505 176.426 175.900 0.034 0.000 1.076 12 Y CA -1.133 56.952 58.100 -0.026 0.000 1.115 12 Y CB 0.922 39.442 38.460 0.099 0.000 1.235 12 Y HN -0.049 nan 8.280 nan 0.000 0.468 13 H N 0.882 120.131 119.070 0.299 0.000 2.481 13 H HA 0.242 4.798 4.556 0.000 0.000 0.339 13 H C 0.182 175.682 175.328 0.287 0.000 1.131 13 H CA -0.754 55.419 56.048 0.209 0.000 1.301 13 H CB 0.850 30.699 29.762 0.146 0.000 1.476 13 H HN 0.727 nan 8.280 nan 0.000 0.529 14 N N -1.217 117.688 118.700 0.341 0.000 2.828 14 N HA -0.188 4.552 4.740 0.000 0.000 0.248 14 N C -0.350 175.344 175.510 0.306 0.000 1.044 14 N CA 1.082 54.313 53.050 0.301 0.000 0.851 14 N CB -0.852 37.831 38.487 0.327 0.000 1.136 14 N HN 0.743 nan 8.380 nan 0.000 0.572 15 T N -2.283 112.391 114.554 0.200 0.000 2.936 15 T HA 0.582 4.932 4.350 0.000 0.000 0.282 15 T C -0.333 174.356 174.700 -0.018 0.000 1.003 15 T CA -0.629 61.466 62.100 -0.009 0.000 1.005 15 T CB 2.723 71.490 68.868 -0.169 0.000 1.097 15 T HN 0.228 nan 8.240 nan 0.000 0.532 16 Q N 0.746 120.491 119.800 -0.092 0.000 2.403 16 Q HA 0.365 4.705 4.340 0.000 0.000 0.267 16 Q C -1.923 173.951 176.000 -0.210 0.000 0.991 16 Q CA -0.858 54.855 55.803 -0.149 0.000 0.906 16 Q CB 1.768 30.398 28.738 -0.180 0.000 1.422 16 Q HN 0.677 nan 8.270 nan 0.000 0.400 17 I N 3.622 124.057 120.570 -0.225 0.000 2.395 17 I HA 0.262 4.432 4.170 0.000 0.000 0.289 17 I C -0.791 175.164 176.117 -0.269 0.000 1.023 17 I CA -0.149 61.038 61.300 -0.188 0.000 1.350 17 I CB 0.365 38.287 38.000 -0.130 0.000 1.409 17 I HN 0.624 nan 8.210 nan 0.000 0.507 18 Y N 3.507 123.741 120.300 -0.110 0.000 2.328 18 Y HA 0.239 4.789 4.550 0.000 0.000 0.336 18 Y C 0.634 176.456 175.900 -0.129 0.000 0.960 18 Y CA -0.581 57.468 58.100 -0.084 0.000 1.134 18 Y CB 1.729 40.151 38.460 -0.063 0.000 1.166 18 Y HN 0.399 nan 8.280 nan 0.000 0.464 19 T N 5.878 120.462 114.554 0.049 0.000 2.863 19 T HA 0.152 4.502 4.350 0.000 0.000 0.299 19 T C 1.442 176.113 174.700 -0.048 0.000 0.973 19 T CA -0.125 61.963 62.100 -0.020 0.000 0.994 19 T CB 0.007 68.861 68.868 -0.023 0.000 0.961 19 T HN 0.458 nan 8.240 nan 0.000 0.552 20 I N 2.471 122.954 120.570 -0.144 0.000 2.193 20 I HA -0.030 4.140 4.170 0.000 0.000 0.240 20 I C 1.620 177.630 176.117 -0.177 0.000 1.084 20 I CA 0.659 61.788 61.300 -0.286 0.000 1.365 20 I CB -1.317 36.332 38.000 -0.585 0.000 1.064 20 I HN 0.632 nan 8.210 nan 0.000 0.410 21 N N 2.189 120.820 118.700 -0.116 0.000 2.699 21 N HA -0.245 4.495 4.740 0.000 0.000 0.256 21 N C -0.658 174.838 175.510 -0.023 0.000 0.993 21 N CA 0.992 54.010 53.050 -0.053 0.000 0.759 21 N CB -0.750 37.716 38.487 -0.036 0.000 0.906 21 N HN 0.616 nan 8.380 nan 0.000 0.541 22 D N -1.293 119.104 120.400 -0.006 0.000 2.653 22 D HA 0.311 4.951 4.640 0.000 0.000 0.258 22 D C -1.176 175.247 176.300 0.205 0.000 1.252 22 D CA -0.644 53.408 54.000 0.087 0.000 0.777 22 D CB 0.815 41.679 40.800 0.107 0.000 1.339 22 D HN 0.223 nan 8.370 nan 0.000 0.422 23 K N 1.111 121.646 120.400 0.224 0.000 2.098 23 K HA 0.511 4.831 4.320 0.000 0.000 0.257 23 K C 0.195 176.998 176.600 0.338 0.000 0.999 23 K CA -0.778 55.652 56.287 0.238 0.000 0.924 23 K CB 1.010 33.578 32.500 0.114 0.000 1.028 23 K HN 0.350 nan 8.250 nan 0.000 0.466 24 I N 2.699 123.409 120.570 0.234 0.000 2.598 24 I HA -0.139 4.031 4.170 0.000 0.000 0.284 24 I C 1.391 177.556 176.117 0.080 0.000 1.140 24 I CA -0.103 61.175 61.300 -0.036 0.000 1.420 24 I CB 0.362 38.397 38.000 0.058 0.000 1.387 24 I HN 0.587 nan 8.210 nan 0.000 0.553 25 L N 6.319 127.504 121.223 -0.063 0.000 2.068 25 L HA 0.032 4.372 4.340 0.000 0.000 0.204 25 L C 0.999 177.931 176.870 0.104 0.000 1.076 25 L CA 1.385 56.257 54.840 0.053 0.000 0.753 25 L CB -0.001 42.067 42.059 0.015 0.000 0.910 25 L HN 0.764 nan 8.230 nan 0.000 0.439 26 S N -2.004 113.662 115.700 -0.056 0.000 2.541 26 S HA 0.446 4.916 4.470 0.000 0.000 0.280 26 S C -1.216 173.206 174.600 -0.297 0.000 1.112 26 S CA -0.596 57.521 58.200 -0.138 0.000 0.925 26 S CB 1.304 64.436 63.200 -0.113 0.000 1.067 26 S HN 0.185 nan 8.310 nan 0.000 0.479 27 Y N 1.692 121.586 120.300 -0.677 0.000 2.331 27 Y HA 0.625 5.175 4.550 0.000 0.000 0.334 27 Y C -0.864 174.816 175.900 -0.368 0.000 0.960 27 Y CA -0.158 57.577 58.100 -0.610 0.000 1.130 27 Y CB 1.907 39.763 38.460 -1.007 0.000 1.164 27 Y HN 0.836 nan 8.280 nan 0.000 0.458 28 T N 6.580 120.702 114.554 -0.720 0.000 2.824 28 T HA 0.316 4.666 4.350 0.000 0.000 0.282 28 T C -1.406 172.880 174.700 -0.691 0.000 0.993 28 T CA -0.773 61.010 62.100 -0.528 0.000 0.967 28 T CB 1.311 70.001 68.868 -0.296 0.000 0.960 28 T HN 0.698 nan 8.240 nan 0.000 0.441 29 E N 1.850 121.767 120.200 -0.472 0.000 2.256 29 E HA 0.554 4.904 4.350 0.000 0.000 0.268 29 E C -1.327 175.183 176.600 -0.151 0.000 0.877 29 E CA -0.575 55.627 56.400 -0.329 0.000 0.757 29 E CB 1.545 31.125 29.700 -0.200 0.000 1.183 29 E HN 0.521 nan 8.360 nan 0.000 0.418 30 S N 3.904 119.537 115.700 -0.112 0.000 2.513 30 S HA 0.438 4.908 4.470 0.000 0.000 0.299 30 S C 0.131 174.706 174.600 -0.040 0.000 1.087 30 S CA -0.644 57.515 58.200 -0.067 0.000 1.012 30 S CB 0.951 64.111 63.200 -0.066 0.000 1.044 30 S HN 0.674 nan 8.310 nan 0.000 0.485 31 M N 3.341 122.926 119.600 -0.026 0.000 2.416 31 M HA 0.603 5.083 4.480 0.000 0.000 0.337 31 M C 0.314 176.606 176.300 -0.014 0.000 1.074 31 M CA -0.563 54.728 55.300 -0.015 0.000 0.968 31 M CB 0.384 32.980 32.600 -0.006 0.000 1.472 31 M HN 0.469 nan 8.290 nan 0.000 0.539 32 A N 1.835 124.644 122.820 -0.018 0.000 2.477 32 A HA 0.570 4.890 4.320 0.000 0.000 0.246 32 A C 0.897 178.473 177.584 -0.012 0.000 1.078 32 A CA 0.140 52.168 52.037 -0.015 0.000 0.770 32 A CB -0.342 18.647 19.000 -0.019 0.000 1.011 32 A HN 0.632 nan 8.150 nan 0.000 0.494 33 G N 0.849 109.644 108.800 -0.009 0.000 2.178 33 G HA2 0.305 4.266 3.960 0.000 0.000 0.244 33 G HA3 0.305 4.266 3.960 0.000 0.000 0.244 33 G C 0.631 175.527 174.900 -0.007 0.000 1.213 33 G CA 0.712 45.808 45.100 -0.007 0.000 0.912 33 G HN 1.158 nan 8.290 nan 0.000 0.474 34 K N -0.264 120.133 120.400 -0.005 0.000 3.553 34 K HA -0.155 4.165 4.320 0.000 0.000 0.303 34 K C 1.159 177.757 176.600 -0.004 0.000 1.327 34 K CA 1.439 57.724 56.287 -0.003 0.000 0.983 34 K CB -0.412 32.086 32.500 -0.003 0.000 1.275 34 K HN 0.468 nan 8.250 nan 0.000 0.453 35 R N 0.750 121.244 120.500 -0.009 0.000 2.698 35 R HA 0.125 4.465 4.340 0.000 0.000 0.422 35 R C -1.126 175.162 176.300 -0.020 0.000 1.073 35 R CA -0.164 55.928 56.100 -0.014 0.000 1.054 35 R CB 0.747 31.035 30.300 -0.019 0.000 1.373 35 R HN 0.163 nan 8.270 nan 0.000 0.593 36 E N 2.393 122.584 120.200 -0.015 0.000 1.791 36 E HA 0.128 4.478 4.350 0.000 0.000 0.263 36 E C 0.675 177.262 176.600 -0.022 0.000 1.213 36 E CA 0.208 56.597 56.400 -0.018 0.000 0.991 36 E CB 0.193 29.885 29.700 -0.012 0.000 1.068 36 E HN 0.290 nan 8.360 nan 0.000 0.417 37 M N -1.270 118.308 119.600 -0.037 0.000 2.779 37 M HA 0.716 5.196 4.480 0.000 0.000 0.277 37 M C -1.207 175.042 176.300 -0.085 0.000 1.284 37 M CA -1.267 54.009 55.300 -0.040 0.000 0.801 37 M CB 1.600 34.183 32.600 -0.028 0.000 1.712 37 M HN -0.059 nan 8.290 nan 0.000 0.453 38 V N 1.510 121.369 119.914 -0.091 0.000 2.709 38 V HA 0.624 4.744 4.120 0.000 0.000 0.308 38 V C -0.987 175.015 176.094 -0.153 0.000 1.062 38 V CA -0.493 61.692 62.300 -0.191 0.000 0.901 38 V CB 2.218 33.957 31.823 -0.141 0.000 1.003 38 V HN 0.722 nan 8.190 nan 0.000 0.425 39 I N 5.912 126.338 120.570 -0.240 0.000 2.466 39 I HA 0.601 4.771 4.170 0.000 0.000 0.289 39 I C -0.569 175.431 176.117 -0.195 0.000 1.026 39 I CA -0.587 60.620 61.300 -0.155 0.000 1.078 39 I CB 1.879 39.792 38.000 -0.145 0.000 1.249 39 I HN 0.594 nan 8.210 nan 0.000 0.429 40 I N 2.693 123.206 120.570 -0.096 0.000 2.646 40 I HA 0.830 5.000 4.170 0.000 0.000 0.299 40 I C -0.348 175.655 176.117 -0.190 0.000 1.036 40 I CA -0.333 60.875 61.300 -0.153 0.000 1.074 40 I CB 2.356 40.299 38.000 -0.095 0.000 1.258 40 I HN 0.582 nan 8.210 nan 0.000 0.430 41 T N 1.128 115.481 114.554 -0.335 0.000 2.906 41 T HA 0.724 5.074 4.350 0.000 0.000 0.295 41 T C -0.957 173.463 174.700 -0.468 0.000 1.075 41 T CA -0.537 61.397 62.100 -0.278 0.000 1.005 41 T CB 1.712 70.490 68.868 -0.151 0.000 1.136 41 T HN 0.479 nan 8.240 nan 0.000 0.498 42 F N 0.704 120.677 119.950 0.039 0.000 2.598 42 F HA 0.519 5.046 4.527 0.000 0.000 0.327 42 F C 1.729 177.547 175.800 0.031 0.000 1.057 42 F CA -1.426 56.613 58.000 0.065 0.000 0.957 42 F CB 2.058 41.117 39.000 0.098 0.000 1.278 42 F HN 0.800 nan 8.300 nan 0.000 0.484 43 K N -1.068 119.464 120.400 0.221 0.000 2.360 43 K HA -0.109 4.212 4.320 0.000 0.000 0.201 43 K C 1.323 177.987 176.600 0.106 0.000 1.046 43 K CA 1.653 58.014 56.287 0.124 0.000 0.945 43 K CB -0.380 32.182 32.500 0.102 0.000 0.750 43 K HN 0.602 nan 8.250 nan 0.000 0.464 44 S N -0.269 115.515 115.700 0.140 0.000 2.515 44 S HA 0.097 4.567 4.470 0.000 0.000 0.231 44 S C 1.606 176.239 174.600 0.055 0.000 0.987 44 S CA 0.478 58.731 58.200 0.087 0.000 0.936 44 S CB -0.273 62.976 63.200 0.082 0.000 0.766 44 S HN 0.688 nan 8.310 nan 0.000 0.528 45 G N 0.782 109.616 108.800 0.057 0.000 2.234 45 G HA2 -0.110 3.850 3.960 0.000 0.000 0.235 45 G HA3 -0.110 3.850 3.960 0.000 0.000 0.235 45 G C 0.314 175.180 174.900 -0.057 0.000 0.997 45 G CA -0.118 44.981 45.100 -0.000 0.000 0.623 45 G HN 1.386 nan 8.290 nan 0.000 0.514 46 A N 0.498 123.291 122.820 -0.045 0.000 2.546 46 A HA 0.556 4.876 4.320 0.000 0.000 0.243 46 A C 0.549 177.915 177.584 -0.362 0.000 1.063 46 A CA 1.730 53.614 52.037 -0.255 0.000 0.757 46 A CB 0.184 19.110 19.000 -0.124 0.000 0.991 46 A HN 0.924 nan 8.150 nan 0.000 0.503 47 T N 2.678 116.793 114.554 -0.732 0.000 2.881 47 T HA 0.647 4.997 4.350 0.000 0.000 0.290 47 T C -0.940 173.265 174.700 -0.826 0.000 1.000 47 T CA 0.017 61.786 62.100 -0.552 0.000 0.978 47 T CB 0.491 69.186 68.868 -0.289 0.000 0.997 47 T HN 0.405 nan 8.240 nan 0.000 0.443 48 F N 1.400 121.357 119.950 0.013 0.000 2.640 48 F HA 0.699 5.226 4.527 0.000 0.000 0.324 48 F C 0.158 175.965 175.800 0.012 0.000 1.077 48 F CA -1.107 56.910 58.000 0.028 0.000 0.965 48 F CB 1.897 40.944 39.000 0.078 0.000 1.351 48 F HN 0.510 nan 8.300 nan 0.000 0.487 49 Q N -0.670 119.276 119.800 0.244 0.000 2.501 49 Q HA 0.820 5.160 4.340 0.000 0.000 0.288 49 Q C -2.183 173.905 176.000 0.147 0.000 1.051 49 Q CA -1.132 54.750 55.803 0.131 0.000 0.788 49 Q CB 2.577 31.366 28.738 0.085 0.000 1.469 49 Q HN 0.401 nan 8.270 nan 0.000 0.416 50 V N 2.426 122.397 119.914 0.095 0.000 2.266 50 V HA 0.168 4.288 4.120 0.000 0.000 0.271 50 V C -0.245 175.896 176.094 0.078 0.000 1.032 50 V CA -0.614 61.747 62.300 0.101 0.000 0.806 50 V CB 0.509 32.371 31.823 0.065 0.000 1.052 50 V HN 0.841 nan 8.190 nan 0.000 0.449 51 E N 3.408 123.682 120.200 0.124 0.000 2.459 51 E HA 0.185 4.535 4.350 0.000 0.000 0.264 51 E C -0.246 176.403 176.600 0.081 0.000 1.055 51 E CA -0.625 55.842 56.400 0.111 0.000 0.957 51 E CB 0.711 30.501 29.700 0.150 0.000 0.952 51 E HN 0.308 nan 8.360 nan 0.000 0.448 52 V N 3.555 123.507 119.914 0.062 0.000 2.557 52 V HA -0.000 4.120 4.120 0.000 0.000 0.301 52 V C -1.882 174.254 176.094 0.070 0.000 1.026 52 V CA -0.888 61.435 62.300 0.038 0.000 1.137 52 V CB -0.194 31.647 31.823 0.030 0.000 0.917 52 V HN 0.716 nan 8.190 nan 0.000 0.484 53 P HA 0.206 nan 4.420 nan 0.000 0.260 53 P C 0.380 177.757 177.300 0.128 0.000 1.185 53 P CA 0.820 63.910 63.100 -0.016 0.000 0.763 53 P CB 0.473 32.134 31.700 -0.065 0.000 0.776 54 G N 1.082 110.072 108.800 0.317 0.000 3.166 54 G HA2 0.349 4.309 3.960 0.000 0.000 0.267 54 G HA3 0.349 4.309 3.960 0.000 0.000 0.267 54 G C 0.793 175.751 174.900 0.097 0.000 1.256 54 G CA -0.225 44.959 45.100 0.140 0.000 0.859 54 G HN 0.308 nan 8.290 nan 0.000 0.590 55 S N -0.284 115.422 115.700 0.010 0.000 2.489 55 S HA -0.114 4.356 4.470 0.000 0.000 0.228 55 S C 1.878 176.430 174.600 -0.079 0.000 0.995 55 S CA 1.442 59.631 58.200 -0.018 0.000 0.934 55 S CB -0.076 63.109 63.200 -0.025 0.000 0.771 55 S HN 0.663 nan 8.310 nan 0.000 0.522 56 Q N 1.274 120.961 119.800 -0.188 0.000 2.488 56 Q HA -0.036 4.304 4.340 0.000 0.000 0.211 56 Q C -0.225 175.500 176.000 -0.458 0.000 0.967 56 Q CA 0.802 56.395 55.803 -0.349 0.000 0.926 56 Q CB -0.575 27.880 28.738 -0.472 0.000 0.992 56 Q HN 0.656 nan 8.270 nan 0.000 0.506 57 H N 1.170 120.194 119.070 -0.077 0.000 2.499 57 H HA 0.430 4.986 4.556 0.000 0.000 0.340 57 H C 0.439 175.754 175.328 -0.022 0.000 1.148 57 H CA -0.904 55.112 56.048 -0.055 0.000 1.215 57 H CB 1.376 31.116 29.762 -0.036 0.000 1.529 57 H HN 0.108 nan 8.280 nan 0.000 0.510 58 I N -0.631 120.009 120.570 0.116 0.000 2.886 58 I HA 0.054 4.224 4.170 0.000 0.000 0.299 58 I C 1.397 177.558 176.117 0.074 0.000 1.044 58 I CA -0.648 60.697 61.300 0.076 0.000 1.310 58 I CB 0.595 38.636 38.000 0.069 0.000 1.441 58 I HN 0.411 nan 8.210 nan 0.000 0.578 59 D N 1.642 122.073 120.400 0.051 0.000 2.495 59 D HA -0.260 4.380 4.640 0.000 0.000 0.201 59 D C 1.571 177.893 176.300 0.037 0.000 1.041 59 D CA 2.060 56.084 54.000 0.040 0.000 0.890 59 D CB -0.044 40.774 40.800 0.031 0.000 1.089 59 D HN 0.590 nan 8.370 nan 0.000 0.471 60 S N -0.650 115.073 115.700 0.038 0.000 2.667 60 S HA 0.084 4.554 4.470 0.000 0.000 0.251 60 S C 0.923 175.546 174.600 0.040 0.000 1.075 60 S CA -0.167 58.053 58.200 0.033 0.000 1.130 60 S CB -0.239 62.978 63.200 0.028 0.000 0.795 60 S HN 0.228 nan 8.310 nan 0.000 0.462 61 Q N 0.198 120.028 119.800 0.050 0.000 2.360 61 Q HA 0.175 4.515 4.340 0.000 0.000 0.202 61 Q C 1.715 177.719 176.000 0.007 0.000 0.915 61 Q CA 0.304 56.142 55.803 0.059 0.000 0.943 61 Q CB 0.181 28.987 28.738 0.113 0.000 1.064 61 Q HN 0.424 nan 8.270 nan 0.000 0.511 62 K N 0.384 120.784 120.400 -0.000 0.000 2.026 62 K HA -0.141 4.179 4.320 0.000 0.000 0.208 62 K C 1.822 178.410 176.600 -0.021 0.000 1.048 62 K CA 1.264 57.536 56.287 -0.026 0.000 0.929 62 K CB 0.149 32.644 32.500 -0.008 0.000 0.713 62 K HN 0.096 nan 8.250 nan 0.000 0.439 63 K N 0.098 120.497 120.400 -0.001 0.000 2.097 63 K HA -0.058 4.262 4.320 0.000 0.000 0.205 63 K C 2.116 178.719 176.600 0.005 0.000 1.050 63 K CA 0.986 57.275 56.287 0.003 0.000 0.938 63 K CB -0.035 32.471 32.500 0.011 0.000 0.718 63 K HN 0.105 nan 8.250 nan 0.000 0.442 64 A N 1.456 124.283 122.820 0.011 0.000 1.933 64 A HA -0.127 4.193 4.320 0.000 0.000 0.218 64 A C 2.065 179.655 177.584 0.010 0.000 1.175 64 A CA 1.165 53.213 52.037 0.019 0.000 0.628 64 A CB -0.500 18.522 19.000 0.037 0.000 0.814 64 A HN 0.155 nan 8.150 nan 0.000 0.444 65 I N -0.444 120.116 120.570 -0.017 0.000 2.202 65 I HA -0.196 3.974 4.170 0.000 0.000 0.242 65 I C 2.425 178.533 176.117 -0.014 0.000 1.091 65 I CA 1.172 62.449 61.300 -0.039 0.000 1.368 65 I CB -0.341 37.579 38.000 -0.133 0.000 1.058 65 I HN 0.262 nan 8.210 nan 0.000 0.410 66 E N 0.645 120.837 120.200 -0.013 0.000 2.077 66 E HA -0.252 4.098 4.350 0.000 0.000 0.193 66 E C 2.144 178.754 176.600 0.018 0.000 0.989 66 E CA 1.082 57.484 56.400 0.003 0.000 0.800 66 E CB -0.433 29.267 29.700 0.001 0.000 0.746 66 E HN 0.439 nan 8.360 nan 0.000 0.452 67 R N 0.144 120.654 120.500 0.016 0.000 2.092 67 R HA -0.114 4.226 4.340 0.000 0.000 0.231 67 R C 2.270 178.588 176.300 0.030 0.000 1.119 67 R CA 1.443 57.556 56.100 0.021 0.000 0.970 67 R CB -0.167 30.144 30.300 0.018 0.000 0.864 67 R HN 0.056 nan 8.270 nan 0.000 0.440 68 M N 1.244 120.862 119.600 0.031 0.000 2.117 68 M HA -0.106 4.374 4.480 0.000 0.000 0.262 68 M C 1.567 177.904 176.300 0.062 0.000 1.065 68 M CA 1.817 57.142 55.300 0.041 0.000 1.114 68 M CB -0.010 32.614 32.600 0.041 0.000 1.361 68 M HN 0.012 nan 8.290 nan 0.000 0.408 69 K N -0.374 120.063 120.400 0.063 0.000 2.148 69 K HA -0.119 4.201 4.320 0.000 0.000 0.204 69 K C 1.519 178.184 176.600 0.110 0.000 1.050 69 K CA 1.271 57.617 56.287 0.098 0.000 0.942 69 K CB -0.229 32.317 32.500 0.076 0.000 0.724 69 K HN 0.369 nan 8.250 nan 0.000 0.446 70 D N 0.168 120.607 120.400 0.066 0.000 2.117 70 D HA -0.094 4.546 4.640 0.000 0.000 0.198 70 D C 1.788 178.110 176.300 0.036 0.000 0.982 70 D CA 1.240 55.267 54.000 0.045 0.000 0.828 70 D CB -0.222 40.595 40.800 0.028 0.000 0.967 70 D HN 0.085 nan 8.370 nan 0.000 0.464 71 T N 1.129 115.710 114.554 0.045 0.000 2.777 71 T HA -0.029 4.321 4.350 0.000 0.000 0.266 71 T C 2.215 176.949 174.700 0.058 0.000 1.040 71 T CA 0.466 62.592 62.100 0.042 0.000 1.141 71 T CB -0.174 68.718 68.868 0.041 0.000 0.868 71 T HN 0.107 nan 8.240 nan 0.000 0.444 72 L N 0.525 121.805 121.223 0.095 0.000 2.046 72 L HA -0.062 4.278 4.340 0.000 0.000 0.208 72 L C 2.856 179.777 176.870 0.084 0.000 1.077 72 L CA 1.321 56.247 54.840 0.143 0.000 0.747 72 L CB -0.483 41.706 42.059 0.217 0.000 0.896 72 L HN 0.175 nan 8.230 nan 0.000 0.432 73 R N 0.411 120.896 120.500 -0.024 0.000 2.073 73 R HA -0.202 4.138 4.340 0.000 0.000 0.234 73 R C 2.303 178.499 176.300 -0.173 0.000 1.134 73 R CA 1.670 57.538 56.100 -0.387 0.000 0.952 73 R CB -0.260 29.835 30.300 -0.343 0.000 0.850 73 R HN 0.183 nan 8.270 nan 0.000 0.433 74 I N 0.888 121.416 120.570 -0.070 0.000 2.394 74 I HA -0.165 4.005 4.170 0.000 0.000 0.251 74 I C 1.637 177.741 176.117 -0.022 0.000 1.136 74 I CA 1.629 62.903 61.300 -0.043 0.000 1.425 74 I CB -0.187 37.800 38.000 -0.023 0.000 1.079 74 I HN 0.171 nan 8.210 nan 0.000 0.425 75 T N -0.449 114.113 114.554 0.013 0.000 2.777 75 T HA -0.216 4.134 4.350 0.000 0.000 0.266 75 T C 1.704 176.425 174.700 0.035 0.000 1.040 75 T CA 1.870 63.993 62.100 0.038 0.000 1.141 75 T CB -0.512 68.406 68.868 0.082 0.000 0.868 75 T HN 0.473 nan 8.240 nan 0.000 0.444 76 Y N 1.983 122.241 120.300 -0.070 0.000 2.114 76 Y HA -0.075 4.475 4.550 0.000 0.000 0.284 76 Y C 2.001 177.849 175.900 -0.087 0.000 1.143 76 Y CA 1.205 59.256 58.100 -0.081 0.000 1.135 76 Y CB -0.644 37.729 38.460 -0.146 0.000 0.980 76 Y HN 0.100 nan 8.280 nan 0.000 0.499 77 L N -0.198 120.893 121.223 -0.220 0.000 2.079 77 L HA -0.207 4.133 4.340 0.000 0.000 0.210 77 L C 2.256 178.993 176.870 -0.222 0.000 1.081 77 L CA 1.986 56.668 54.840 -0.263 0.000 0.752 77 L CB -1.084 40.911 42.059 -0.106 0.000 0.896 77 L HN 0.430 nan 8.230 nan 0.000 0.433 78 T N -4.229 110.238 114.554 -0.145 0.000 3.129 78 T HA 0.059 4.409 4.350 0.000 0.000 0.251 78 T C 0.629 175.270 174.700 -0.099 0.000 1.117 78 T CA -0.178 61.862 62.100 -0.099 0.000 1.034 78 T CB -0.147 68.689 68.868 -0.053 0.000 0.968 78 T HN 0.389 nan 8.240 nan 0.000 0.526 79 E N 0.808 120.916 120.200 -0.152 0.000 2.440 79 E HA -0.150 4.200 4.350 0.000 0.000 0.246 79 E C -0.733 175.848 176.600 -0.031 0.000 1.165 79 E CA 0.417 56.749 56.400 -0.114 0.000 0.726 79 E CB -2.180 27.452 29.700 -0.112 0.000 1.271 79 E HN 0.525 nan 8.360 nan 0.000 0.397 80 T N 1.095 115.645 114.554 -0.008 0.000 2.884 80 T HA 0.121 4.471 4.350 0.000 0.000 0.298 80 T C 0.402 175.138 174.700 0.060 0.000 0.998 80 T CA -0.295 61.821 62.100 0.027 0.000 1.124 80 T CB 1.126 70.012 68.868 0.029 0.000 0.931 80 T HN 0.069 nan 8.240 nan 0.000 0.531 81 K N 3.687 124.122 120.400 0.058 0.000 2.379 81 K HA 0.250 4.570 4.320 0.000 0.000 0.284 81 K C -0.267 176.375 176.600 0.069 0.000 1.044 81 K CA -0.178 56.152 56.287 0.071 0.000 0.974 81 K CB 0.342 32.869 32.500 0.045 0.000 0.962 81 K HN 0.556 nan 8.250 nan 0.000 0.474 82 I N 3.665 124.293 120.570 0.096 0.000 2.365 82 I HA -0.035 4.135 4.170 0.000 0.000 0.291 82 I C 1.058 177.166 176.117 -0.015 0.000 1.004 82 I CA -0.205 61.132 61.300 0.061 0.000 1.311 82 I CB 1.450 39.529 38.000 0.131 0.000 1.401 82 I HN 0.750 nan 8.210 nan 0.000 0.491 83 D N 5.381 125.763 120.400 -0.031 0.000 2.178 83 D HA 0.067 4.707 4.640 0.000 0.000 0.217 83 D C 0.225 176.474 176.300 -0.085 0.000 0.992 83 D CA 1.500 55.468 54.000 -0.053 0.000 0.895 83 D CB 0.487 41.261 40.800 -0.042 0.000 1.031 83 D HN 0.382 nan 8.370 nan 0.000 0.453 84 K N -0.597 119.753 120.400 -0.084 0.000 2.350 84 K HA 0.640 4.960 4.320 0.000 0.000 0.241 84 K C -1.048 175.473 176.600 -0.132 0.000 0.994 84 K CA -0.775 55.451 56.287 -0.102 0.000 0.839 84 K CB 2.567 35.019 32.500 -0.080 0.000 1.244 84 K HN 0.024 nan 8.250 nan 0.000 0.443 85 L N 1.500 122.627 121.223 -0.160 0.000 2.441 85 L HA 0.325 4.665 4.340 0.000 0.000 0.270 85 L C -1.079 175.681 176.870 -0.183 0.000 0.973 85 L CA -0.907 53.798 54.840 -0.225 0.000 0.842 85 L CB 1.883 43.672 42.059 -0.450 0.000 1.239 85 L HN 0.728 nan 8.230 nan 0.000 0.406 86 c N 5.815 124.292 118.600 -0.205 0.000 2.373 86 c HA 0.692 5.262 4.570 0.000 0.000 0.354 86 c C 0.282 174.181 174.090 -0.318 0.000 1.249 86 c CA -0.374 55.811 56.329 -0.239 0.000 1.784 86 c CB -0.229 42.119 42.510 -0.270 0.000 2.408 86 c HN 0.570 nan 8.230 nan 0.000 0.542 87 V N 4.806 124.587 119.914 -0.223 0.000 2.962 87 V HA 0.688 4.808 4.120 0.000 0.000 0.313 87 V C -0.867 175.159 176.094 -0.114 0.000 1.099 87 V CA -0.903 61.303 62.300 -0.156 0.000 0.971 87 V CB 1.716 33.614 31.823 0.124 0.000 1.028 87 V HN 0.893 nan 8.190 nan 0.000 0.430 88 W N 3.855 125.211 121.300 0.094 0.000 2.387 88 W HA 0.318 4.978 4.660 0.000 0.000 0.310 88 W C 0.673 177.270 176.519 0.131 0.000 1.181 88 W CA -0.216 57.183 57.345 0.089 0.000 1.333 88 W CB 1.049 30.543 29.460 0.056 0.000 1.286 88 W HN 1.027 nan 8.180 nan 0.000 0.455 89 N N 1.200 120.090 118.700 0.317 0.000 2.521 89 N HA -0.186 4.554 4.740 0.000 0.000 0.188 89 N C 0.677 176.307 175.510 0.201 0.000 1.146 89 N CA 0.414 53.620 53.050 0.259 0.000 0.893 89 N CB -0.448 38.169 38.487 0.216 0.000 0.975 89 N HN 0.290 nan 8.380 nan 0.000 0.451 90 N N 0.238 119.061 118.700 0.206 0.000 2.362 90 N HA -0.011 4.729 4.740 0.000 0.000 0.204 90 N C -0.588 174.983 175.510 0.101 0.000 1.166 90 N CA 0.150 53.279 53.050 0.130 0.000 0.831 90 N CB 0.230 38.781 38.487 0.107 0.000 1.008 90 N HN 0.003 nan 8.380 nan 0.000 0.472 91 K N 0.114 120.594 120.400 0.134 0.000 2.426 91 K HA 0.397 4.717 4.320 0.000 0.000 0.251 91 K C -0.972 175.687 176.600 0.099 0.000 0.941 91 K CA -0.418 55.930 56.287 0.103 0.000 0.808 91 K CB 2.065 34.639 32.500 0.124 0.000 1.265 91 K HN -0.116 nan 8.250 nan 0.000 0.432 92 T N 3.798 118.389 114.554 0.061 0.000 2.815 92 T HA 0.400 4.750 4.350 0.000 0.000 0.289 92 T C -2.129 172.585 174.700 0.023 0.000 1.000 92 T CA -1.182 60.941 62.100 0.039 0.000 0.958 92 T CB 1.522 70.403 68.868 0.021 0.000 0.944 92 T HN 0.378 nan 8.240 nan 0.000 0.442 93 P HA 0.232 nan 4.420 nan 0.000 0.275 93 P C -0.387 176.966 177.300 0.089 0.000 1.266 93 P CA -0.690 62.411 63.100 0.002 0.000 0.793 93 P CB 0.715 32.380 31.700 -0.058 0.000 1.074 94 N N -0.268 118.507 118.700 0.126 0.000 2.359 94 N HA 0.043 4.783 4.740 0.000 0.000 0.261 94 N C 0.335 176.057 175.510 0.352 0.000 1.267 94 N CA 0.166 53.390 53.050 0.290 0.000 0.864 94 N CB 0.126 38.869 38.487 0.427 0.000 1.063 94 N HN 0.324 nan 8.380 nan 0.000 0.474 95 S N 2.860 118.767 115.700 0.346 0.000 2.523 95 S HA 0.258 4.728 4.470 0.000 0.000 0.275 95 S C 0.110 174.914 174.600 0.341 0.000 1.281 95 S CA -0.796 57.625 58.200 0.369 0.000 1.050 95 S CB 0.257 63.718 63.200 0.435 0.000 0.937 95 S HN 0.309 nan 8.310 nan 0.000 0.492 96 I N 4.694 125.399 120.570 0.226 0.000 2.471 96 I HA 0.208 4.378 4.170 0.000 0.000 0.286 96 I C 1.098 177.200 176.117 -0.025 0.000 1.079 96 I CA -0.264 61.060 61.300 0.039 0.000 1.398 96 I CB 1.130 39.144 38.000 0.023 0.000 1.403 96 I HN 0.846 nan 8.210 nan 0.000 0.530 97 A N 5.412 128.003 122.820 -0.383 0.000 1.993 97 A HA 0.710 5.030 4.320 0.000 0.000 0.207 97 A C 0.799 178.168 177.584 -0.358 0.000 1.224 97 A CA 0.649 52.272 52.037 -0.690 0.000 0.749 97 A CB 0.318 18.351 19.000 -1.611 0.000 0.884 97 A HN 0.749 nan 8.150 nan 0.000 0.467 98 A N -0.997 121.650 122.820 -0.288 0.000 2.604 98 A HA 0.675 4.995 4.320 0.000 0.000 0.295 98 A C -1.341 176.159 177.584 -0.141 0.000 1.067 98 A CA -0.242 51.690 52.037 -0.175 0.000 0.683 98 A CB 0.733 19.628 19.000 -0.175 0.000 1.281 98 A HN 0.680 nan 8.150 nan 0.000 0.407 99 I N 1.143 121.661 120.570 -0.087 0.000 2.686 99 I HA 0.709 4.879 4.170 0.000 0.000 0.295 99 I C -0.357 175.732 176.117 -0.047 0.000 1.114 99 I CA -0.295 60.965 61.300 -0.067 0.000 1.038 99 I CB 2.217 40.200 38.000 -0.028 0.000 1.238 99 I HN 0.933 nan 8.210 nan 0.000 0.420 100 S N 7.335 123.006 115.700 -0.047 0.000 2.526 100 S HA 0.811 5.281 4.470 0.000 0.000 0.293 100 S C -0.952 173.635 174.600 -0.022 0.000 1.092 100 S CA -0.799 57.381 58.200 -0.033 0.000 0.980 100 S CB 2.000 65.175 63.200 -0.042 0.000 1.048 100 S HN 0.649 nan 8.310 nan 0.000 0.483 101 M N 2.201 121.796 119.600 -0.008 0.000 2.446 101 M HA 0.489 4.969 4.480 0.000 0.000 0.294 101 M C -1.421 174.877 176.300 -0.002 0.000 1.158 101 M CA -0.304 54.997 55.300 0.002 0.000 0.899 101 M CB 2.741 35.354 32.600 0.021 0.000 1.687 101 M HN 0.936 nan 8.290 nan 0.000 0.455 102 E N 1.839 122.032 120.200 -0.011 0.000 2.278 102 E HA 0.487 4.837 4.350 0.000 0.000 0.272 102 E C -1.725 174.847 176.600 -0.047 0.000 0.890 102 E CA -1.110 55.271 56.400 -0.032 0.000 0.770 102 E CB 2.098 31.765 29.700 -0.054 0.000 1.212 102 E HN 0.490 nan 8.360 nan 0.000 0.415 103 K N 3.661 124.024 120.400 -0.063 0.000 2.263 103 K HA 0.315 4.635 4.320 0.000 0.000 0.272 103 K C -0.241 176.112 176.600 -0.413 0.000 1.033 103 K CA -0.511 55.723 56.287 -0.088 0.000 0.884 103 K CB 1.136 33.748 32.500 0.186 0.000 1.107 103 K HN 0.548 nan 8.250 nan 0.000 0.460 104 L N 5.547 126.598 121.223 -0.288 0.000 2.865 104 L HA 0.190 4.530 4.340 0.000 0.000 0.233 104 L C -0.018 176.683 176.870 -0.282 0.000 1.320 104 L CA -0.847 53.787 54.840 -0.342 0.000 1.225 104 L CB -1.374 40.583 42.059 -0.169 0.000 1.542 104 L HN 0.555 nan 8.230 nan 0.000 0.432 105 Y N 0.000 120.298 120.300 -0.003 0.000 2.660 105 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 105 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 105 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 105 Y HN 0.000 nan 8.280 nan 0.000 0.758