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 1lt6_1_O DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 P HA 0.356 nan 4.420 nan 0.000 0.268 2 P C -0.180 177.128 177.300 0.014 0.000 1.205 2 P CA 0.491 63.602 63.100 0.019 0.000 0.771 2 P CB 0.537 32.257 31.700 0.032 0.000 0.858 3 Q N -0.138 119.667 119.800 0.008 0.000 2.179 3 Q HA 0.223 4.563 4.340 0.000 0.000 0.213 3 Q C -0.334 175.667 176.000 0.001 0.000 0.833 3 Q CA 0.135 55.941 55.803 0.005 0.000 0.990 3 Q CB 0.763 29.502 28.738 0.003 0.000 1.132 3 Q HN 0.401 nan 8.270 nan 0.000 0.493 4 T N -0.479 114.076 114.554 0.001 0.000 2.889 4 T HA 0.235 4.586 4.350 0.000 0.000 0.315 4 T C 0.378 175.075 174.700 -0.006 0.000 1.291 4 T CA -0.642 61.456 62.100 -0.004 0.000 1.028 4 T CB 1.652 70.516 68.868 -0.006 0.000 1.235 4 T HN 0.136 nan 8.240 nan 0.000 0.491 5 I N 1.373 121.933 120.570 -0.016 0.000 2.361 5 I HA -0.146 4.024 4.170 0.000 0.000 0.251 5 I C 2.051 178.152 176.117 -0.026 0.000 1.133 5 I CA 1.596 62.879 61.300 -0.027 0.000 1.413 5 I CB 0.178 38.152 38.000 -0.043 0.000 1.073 5 I HN 0.680 nan 8.210 nan 0.000 0.424 6 T N 0.474 115.015 114.554 -0.021 0.000 2.857 6 T HA -0.131 4.219 4.350 0.000 0.000 0.266 6 T C 1.614 176.312 174.700 -0.004 0.000 1.048 6 T CA 1.322 63.410 62.100 -0.019 0.000 1.139 6 T CB -0.147 68.708 68.868 -0.021 0.000 0.874 6 T HN 0.474 nan 8.240 nan 0.000 0.455 7 E N 1.019 121.220 120.200 0.002 0.000 2.031 7 E HA -0.119 4.232 4.350 0.000 0.000 0.193 7 E C 2.281 178.900 176.600 0.033 0.000 0.994 7 E CA 1.330 57.737 56.400 0.012 0.000 0.800 7 E CB -0.335 29.371 29.700 0.010 0.000 0.752 7 E HN 0.466 nan 8.360 nan 0.000 0.447 8 L N -0.313 120.939 121.223 0.048 0.000 2.056 8 L HA -0.084 4.256 4.340 0.000 0.000 0.207 8 L C 2.470 179.441 176.870 0.169 0.000 1.078 8 L CA 1.499 56.406 54.840 0.113 0.000 0.749 8 L CB -1.157 40.966 42.059 0.106 0.000 0.901 8 L HN 0.131 nan 8.230 nan 0.000 0.433 9 c N 0.373 119.011 118.600 0.063 0.000 2.413 9 c HA -0.066 4.504 4.570 0.000 0.000 0.276 9 c C 2.032 176.174 174.090 0.085 0.000 1.236 9 c CA 1.193 57.536 56.329 0.023 0.000 1.735 9 c CB -1.179 41.301 42.510 -0.049 0.000 2.031 9 c HN 0.701 nan 8.230 nan 0.000 0.474 10 S N 0.618 116.350 115.700 0.054 0.000 3.983 10 S HA 0.168 4.638 4.470 0.000 0.000 0.194 10 S C 0.509 175.133 174.600 0.040 0.000 1.464 10 S CA 0.180 58.406 58.200 0.043 0.000 1.021 10 S CB -0.426 62.782 63.200 0.014 0.000 1.424 10 S HN 0.763 nan 8.310 nan 0.000 0.473 11 E N 0.506 120.749 120.200 0.072 0.000 2.671 11 E HA 0.137 4.487 4.350 0.000 0.000 0.204 11 E C -1.162 175.289 176.600 -0.247 0.000 0.940 11 E CA 0.018 56.380 56.400 -0.064 0.000 1.328 11 E CB 0.590 30.249 29.700 -0.068 0.000 1.214 11 E HN 0.491 nan 8.360 nan 0.000 0.624 12 Y N -0.267 120.058 120.300 0.041 0.000 2.605 12 Y HA 0.522 5.072 4.550 0.000 0.000 0.343 12 Y C 0.085 176.040 175.900 0.092 0.000 1.036 12 Y CA -1.036 57.119 58.100 0.093 0.000 1.065 12 Y CB 1.120 39.668 38.460 0.147 0.000 1.288 12 Y HN -0.224 nan 8.280 nan 0.000 0.481 13 R N 0.788 121.463 120.500 0.291 0.000 2.457 13 R HA 0.268 4.608 4.340 0.000 0.000 0.284 13 R C -0.451 176.006 176.300 0.261 0.000 1.024 13 R CA -0.533 55.690 56.100 0.205 0.000 1.025 13 R CB 0.625 31.013 30.300 0.146 0.000 1.063 13 R HN 0.911 nan 8.270 nan 0.000 0.493 14 N N -0.793 118.021 118.700 0.190 0.000 2.776 14 N HA -0.173 4.567 4.740 0.000 0.000 0.249 14 N C -0.922 174.712 175.510 0.207 0.000 1.111 14 N CA 1.424 54.599 53.050 0.207 0.000 0.711 14 N CB -0.916 37.723 38.487 0.253 0.000 1.065 14 N HN 0.784 nan 8.380 nan 0.000 0.556 15 T N -2.155 112.464 114.554 0.108 0.000 2.942 15 T HA 0.731 5.081 4.350 0.000 0.000 0.289 15 T C -0.508 174.196 174.700 0.006 0.000 1.044 15 T CA -0.869 61.219 62.100 -0.020 0.000 1.023 15 T CB 2.730 71.514 68.868 -0.140 0.000 1.123 15 T HN 0.305 nan 8.240 nan 0.000 0.512 16 Q N 0.510 120.305 119.800 -0.009 0.000 2.438 16 Q HA 0.541 4.881 4.340 0.000 0.000 0.272 16 Q C -1.503 174.506 176.000 0.014 0.000 0.994 16 Q CA -1.169 54.634 55.803 0.001 0.000 0.887 16 Q CB 1.145 29.890 28.738 0.012 0.000 1.432 16 Q HN 0.517 nan 8.270 nan 0.000 0.392 17 I N 1.582 122.125 120.570 -0.046 0.000 2.823 17 I HA 0.321 4.491 4.170 0.000 0.000 0.290 17 I C -0.566 175.515 176.117 -0.060 0.000 1.091 17 I CA -0.272 61.007 61.300 -0.035 0.000 1.365 17 I CB 0.277 38.239 38.000 -0.062 0.000 1.427 17 I HN 0.702 nan 8.210 nan 0.000 0.583 18 Y N 1.248 121.478 120.300 -0.117 0.000 2.361 18 Y HA 0.218 4.768 4.550 0.000 0.000 0.328 18 Y C 0.048 175.868 175.900 -0.132 0.000 1.044 18 Y CA -0.605 57.431 58.100 -0.106 0.000 1.085 18 Y CB 1.959 40.334 38.460 -0.142 0.000 1.194 18 Y HN 0.377 nan 8.280 nan 0.000 0.438 19 T N 6.061 120.619 114.554 0.007 0.000 3.151 19 T HA 0.196 4.546 4.350 0.000 0.000 0.332 19 T C 1.059 175.727 174.700 -0.054 0.000 1.245 19 T CA -0.059 62.021 62.100 -0.035 0.000 1.019 19 T CB -0.125 68.717 68.868 -0.044 0.000 1.109 19 T HN 0.443 nan 8.240 nan 0.000 0.621 20 I N 2.285 122.780 120.570 -0.125 0.000 2.162 20 I HA -0.001 4.169 4.170 0.000 0.000 0.238 20 I C 1.471 177.490 176.117 -0.163 0.000 1.076 20 I CA 0.619 61.763 61.300 -0.259 0.000 1.353 20 I CB -0.397 37.251 38.000 -0.586 0.000 1.063 20 I HN 0.610 nan 8.210 nan 0.000 0.408 21 N N 1.554 120.188 118.700 -0.110 0.000 2.708 21 N HA -0.213 4.527 4.740 0.000 0.000 0.255 21 N C -0.873 174.621 175.510 -0.027 0.000 1.046 21 N CA 0.984 54.004 53.050 -0.050 0.000 0.715 21 N CB -0.901 37.564 38.487 -0.037 0.000 0.895 21 N HN 0.564 nan 8.380 nan 0.000 0.545 22 D N -1.094 119.302 120.400 -0.006 0.000 2.755 22 D HA 0.283 4.923 4.640 0.000 0.000 0.277 22 D C -1.115 175.306 176.300 0.202 0.000 1.261 22 D CA -0.465 53.582 54.000 0.078 0.000 0.759 22 D CB 0.602 41.454 40.800 0.087 0.000 1.279 22 D HN 0.376 nan 8.370 nan 0.000 0.420 23 K N 0.837 121.372 120.400 0.226 0.000 2.098 23 K HA 0.634 4.954 4.320 0.000 0.000 0.257 23 K C 0.187 176.998 176.600 0.351 0.000 0.999 23 K CA -0.746 55.688 56.287 0.245 0.000 0.924 23 K CB 1.003 33.567 32.500 0.108 0.000 1.028 23 K HN 0.331 nan 8.250 nan 0.000 0.466 24 I N 2.991 123.696 120.570 0.224 0.000 2.598 24 I HA -0.107 4.063 4.170 0.000 0.000 0.284 24 I C 1.121 177.295 176.117 0.096 0.000 1.140 24 I CA -0.275 60.995 61.300 -0.049 0.000 1.420 24 I CB 0.374 38.403 38.000 0.048 0.000 1.387 24 I HN 0.646 nan 8.210 nan 0.000 0.553 25 L N 5.539 126.752 121.223 -0.017 0.000 2.049 25 L HA 0.045 4.385 4.340 0.000 0.000 0.203 25 L C 0.871 177.823 176.870 0.137 0.000 1.074 25 L CA 1.748 56.639 54.840 0.085 0.000 0.749 25 L CB 0.085 42.172 42.059 0.047 0.000 0.907 25 L HN 0.629 nan 8.230 nan 0.000 0.439 26 S N -2.404 113.286 115.700 -0.016 0.000 2.599 26 S HA 0.466 4.936 4.470 0.000 0.000 0.294 26 S C -1.706 172.742 174.600 -0.253 0.000 1.094 26 S CA -0.328 57.814 58.200 -0.096 0.000 0.931 26 S CB 1.856 64.996 63.200 -0.101 0.000 1.093 26 S HN 0.123 nan 8.310 nan 0.000 0.488 27 Y N 1.080 121.045 120.300 -0.558 0.000 2.354 27 Y HA 0.548 5.098 4.550 0.000 0.000 0.330 27 Y C -1.053 174.643 175.900 -0.338 0.000 1.011 27 Y CA -0.203 57.570 58.100 -0.546 0.000 1.099 27 Y CB 1.363 39.255 38.460 -0.947 0.000 1.179 27 Y HN 0.597 nan 8.280 nan 0.000 0.442 28 T N 6.312 120.394 114.554 -0.786 0.000 2.824 28 T HA 0.323 4.673 4.350 0.000 0.000 0.282 28 T C -1.325 172.951 174.700 -0.707 0.000 0.993 28 T CA -0.755 61.010 62.100 -0.559 0.000 0.967 28 T CB 1.441 70.124 68.868 -0.308 0.000 0.960 28 T HN 0.677 nan 8.240 nan 0.000 0.441 29 E N 1.817 121.751 120.200 -0.443 0.000 2.224 29 E HA 0.539 4.889 4.350 0.000 0.000 0.265 29 E C -1.194 175.330 176.600 -0.126 0.000 0.878 29 E CA -0.531 55.709 56.400 -0.267 0.000 0.759 29 E CB 1.414 31.069 29.700 -0.075 0.000 1.164 29 E HN 0.546 nan 8.360 nan 0.000 0.414 30 S N 3.878 119.518 115.700 -0.099 0.000 2.513 30 S HA 0.462 4.932 4.470 0.000 0.000 0.299 30 S C 0.072 174.650 174.600 -0.037 0.000 1.087 30 S CA -0.663 57.499 58.200 -0.062 0.000 1.012 30 S CB 0.944 64.105 63.200 -0.064 0.000 1.044 30 S HN 0.666 nan 8.310 nan 0.000 0.485 31 M N 3.007 122.592 119.600 -0.025 0.000 2.504 31 M HA 0.607 5.087 4.480 0.000 0.000 0.370 31 M C 0.159 176.450 176.300 -0.014 0.000 1.110 31 M CA -0.646 54.645 55.300 -0.015 0.000 0.938 31 M CB 0.454 33.049 32.600 -0.007 0.000 1.460 31 M HN 0.458 nan 8.290 nan 0.000 0.535 32 A N 1.377 124.185 122.820 -0.019 0.000 2.371 32 A HA 0.677 4.997 4.320 0.000 0.000 0.257 32 A C 0.807 178.383 177.584 -0.014 0.000 1.089 32 A CA -0.016 52.012 52.037 -0.016 0.000 0.794 32 A CB -0.090 18.898 19.000 -0.019 0.000 1.029 32 A HN 0.611 nan 8.150 nan 0.000 0.488 33 G N 0.140 108.933 108.800 -0.011 0.000 2.225 33 G HA2 0.337 4.297 3.960 0.000 0.000 0.245 33 G HA3 0.337 4.297 3.960 0.000 0.000 0.245 33 G C 0.492 175.387 174.900 -0.009 0.000 1.249 33 G CA 0.512 45.606 45.100 -0.009 0.000 0.919 33 G HN 1.015 nan 8.290 nan 0.000 0.486 34 K N -0.278 120.118 120.400 -0.007 0.000 3.529 34 K HA -0.167 4.153 4.320 0.000 0.000 0.313 34 K C 1.006 177.602 176.600 -0.007 0.000 1.316 34 K CA 1.557 57.841 56.287 -0.005 0.000 0.988 34 K CB -0.557 31.939 32.500 -0.006 0.000 1.252 34 K HN 0.481 nan 8.250 nan 0.000 0.438 35 R N 0.733 121.227 120.500 -0.011 0.000 2.772 35 R HA 0.117 4.457 4.340 0.000 0.000 0.358 35 R C -1.056 175.231 176.300 -0.021 0.000 1.143 35 R CA -0.271 55.819 56.100 -0.016 0.000 1.153 35 R CB 0.718 31.005 30.300 -0.022 0.000 1.329 35 R HN 0.145 nan 8.270 nan 0.000 0.615 36 E N 2.492 122.683 120.200 -0.015 0.000 1.865 36 E HA 0.186 4.536 4.350 0.000 0.000 0.269 36 E C 0.553 177.140 176.600 -0.021 0.000 1.177 36 E CA 0.138 56.527 56.400 -0.018 0.000 0.932 36 E CB 0.413 30.106 29.700 -0.011 0.000 1.066 36 E HN 0.317 nan 8.360 nan 0.000 0.405 37 M N -1.034 118.544 119.600 -0.037 0.000 2.755 37 M HA 0.704 5.184 4.480 0.000 0.000 0.273 37 M C -1.310 174.937 176.300 -0.088 0.000 1.278 37 M CA -1.195 54.078 55.300 -0.045 0.000 0.819 37 M CB 1.553 34.132 32.600 -0.035 0.000 1.694 37 M HN -0.027 nan 8.290 nan 0.000 0.460 38 V N 1.318 121.175 119.914 -0.096 0.000 2.823 38 V HA 0.717 4.837 4.120 0.000 0.000 0.312 38 V C -0.916 175.077 176.094 -0.169 0.000 1.072 38 V CA -0.574 61.612 62.300 -0.191 0.000 0.937 38 V CB 2.331 34.081 31.823 -0.121 0.000 1.013 38 V HN 0.769 nan 8.190 nan 0.000 0.430 39 I N 4.890 125.299 120.570 -0.268 0.000 2.607 39 I HA 0.586 4.756 4.170 0.000 0.000 0.290 39 I C -0.891 175.092 176.117 -0.223 0.000 1.129 39 I CA -0.519 60.672 61.300 -0.181 0.000 1.042 39 I CB 2.101 40.003 38.000 -0.164 0.000 1.242 39 I HN 0.609 nan 8.210 nan 0.000 0.421 40 I N 2.254 122.749 120.570 -0.125 0.000 2.689 40 I HA 0.889 5.059 4.170 0.000 0.000 0.299 40 I C -0.426 175.563 176.117 -0.212 0.000 1.059 40 I CA -0.338 60.859 61.300 -0.172 0.000 1.055 40 I CB 2.449 40.377 38.000 -0.121 0.000 1.243 40 I HN 0.614 nan 8.210 nan 0.000 0.425 41 T N 0.827 115.184 114.554 -0.329 0.000 2.896 41 T HA 0.735 5.085 4.350 0.000 0.000 0.297 41 T C -1.005 173.436 174.700 -0.431 0.000 1.108 41 T CA -0.566 61.368 62.100 -0.277 0.000 1.004 41 T CB 1.713 70.492 68.868 -0.147 0.000 1.159 41 T HN 0.496 nan 8.240 nan 0.000 0.499 42 F N 0.242 120.219 119.950 0.045 0.000 2.611 42 F HA 0.587 5.114 4.527 0.000 0.000 0.324 42 F C 1.726 177.554 175.800 0.047 0.000 1.061 42 F CA -1.365 56.682 58.000 0.078 0.000 0.954 42 F CB 1.909 40.980 39.000 0.120 0.000 1.301 42 F HN 0.581 nan 8.300 nan 0.000 0.482 43 K N 0.148 120.705 120.400 0.262 0.000 2.127 43 K HA -0.190 4.131 4.320 0.000 0.000 0.208 43 K C 1.835 178.510 176.600 0.125 0.000 1.047 43 K CA 2.019 58.397 56.287 0.151 0.000 0.927 43 K CB -0.272 32.307 32.500 0.131 0.000 0.716 43 K HN 0.701 nan 8.250 nan 0.000 0.450 44 S N -0.910 114.882 115.700 0.153 0.000 2.507 44 S HA -0.020 4.450 4.470 0.000 0.000 0.235 44 S C 1.468 176.119 174.600 0.085 0.000 0.988 44 S CA 0.823 59.087 58.200 0.107 0.000 0.944 44 S CB 0.033 63.298 63.200 0.107 0.000 0.762 44 S HN 0.506 nan 8.310 nan 0.000 0.526 45 G N 0.698 109.551 108.800 0.089 0.000 2.176 45 G HA2 -0.185 3.775 3.960 0.000 0.000 0.232 45 G HA3 -0.185 3.775 3.960 0.000 0.000 0.232 45 G C -0.329 174.563 174.900 -0.013 0.000 0.986 45 G CA -0.146 44.974 45.100 0.033 0.000 0.643 45 G HN 0.512 nan 8.290 nan 0.000 0.522 46 E N 1.618 121.830 120.200 0.019 0.000 2.257 46 E HA 0.405 4.755 4.350 0.000 0.000 0.278 46 E C -0.131 176.221 176.600 -0.414 0.000 1.049 46 E CA 0.309 56.599 56.400 -0.184 0.000 0.876 46 E CB 1.065 30.752 29.700 -0.022 0.000 1.035 46 E HN 0.218 nan 8.360 nan 0.000 0.419 47 T N 3.654 117.807 114.554 -0.667 0.000 2.824 47 T HA 0.582 4.932 4.350 0.000 0.000 0.280 47 T C -0.474 173.714 174.700 -0.853 0.000 0.995 47 T CA -0.422 61.340 62.100 -0.563 0.000 1.009 47 T CB 0.324 69.018 68.868 -0.290 0.000 0.955 47 T HN 0.180 nan 8.240 nan 0.000 0.452 48 F N 1.316 121.249 119.950 -0.029 0.000 2.603 48 F HA 0.601 5.128 4.527 0.000 0.000 0.317 48 F C 0.185 175.965 175.800 -0.033 0.000 1.066 48 F CA -1.107 56.877 58.000 -0.027 0.000 0.941 48 F CB 2.001 41.001 39.000 -0.001 0.000 1.291 48 F HN 0.523 nan 8.300 nan 0.000 0.472 49 Q N -0.359 119.559 119.800 0.198 0.000 2.587 49 Q HA 0.899 5.239 4.340 0.000 0.000 0.293 49 Q C -2.146 173.925 176.000 0.118 0.000 1.083 49 Q CA -1.154 54.711 55.803 0.102 0.000 0.792 49 Q CB 2.665 31.441 28.738 0.063 0.000 1.484 49 Q HN 0.404 nan 8.270 nan 0.000 0.446 50 V N 1.581 121.542 119.914 0.078 0.000 2.409 50 V HA 0.250 4.370 4.120 0.000 0.000 0.290 50 V C -0.581 175.553 176.094 0.067 0.000 1.017 50 V CA -0.680 61.670 62.300 0.084 0.000 0.841 50 V CB 1.275 33.127 31.823 0.048 0.000 1.003 50 V HN 0.766 nan 8.190 nan 0.000 0.426 51 E N 2.061 122.326 120.200 0.109 0.000 2.425 51 E HA 0.215 4.565 4.350 0.000 0.000 0.258 51 E C 0.148 176.794 176.600 0.077 0.000 1.151 51 E CA -0.195 56.267 56.400 0.104 0.000 0.958 51 E CB 1.361 31.158 29.700 0.162 0.000 0.968 51 E HN 0.575 nan 8.360 nan 0.000 0.451 52 V N 1.079 121.035 119.914 0.070 0.000 2.924 52 V HA 0.174 4.294 4.120 0.000 0.000 0.305 52 V C -2.341 173.817 176.094 0.107 0.000 1.073 52 V CA -1.662 60.666 62.300 0.046 0.000 1.098 52 V CB 0.667 32.506 31.823 0.027 0.000 1.000 52 V HN 0.458 nan 8.190 nan 0.000 0.484 53 P HA 0.415 nan 4.420 nan 0.000 0.267 53 P C -0.046 177.371 177.300 0.195 0.000 1.209 53 P CA 0.697 63.828 63.100 0.053 0.000 0.763 53 P CB 0.529 32.218 31.700 -0.019 0.000 0.816 54 G N 0.739 109.781 108.800 0.404 0.000 2.708 54 G HA2 0.296 4.256 3.960 0.000 0.000 0.289 54 G HA3 0.296 4.256 3.960 0.000 0.000 0.289 54 G C 0.670 175.581 174.900 0.019 0.000 1.416 54 G CA -0.472 44.692 45.100 0.107 0.000 0.829 54 G HN 0.214 nan 8.290 nan 0.000 0.480 55 S N 0.204 115.874 115.700 -0.050 0.000 2.420 55 S HA -0.198 4.272 4.470 0.000 0.000 0.237 55 S C 2.475 176.998 174.600 -0.127 0.000 1.023 55 S CA 1.943 60.105 58.200 -0.063 0.000 0.991 55 S CB -0.159 63.007 63.200 -0.058 0.000 0.792 55 S HN 0.727 nan 8.310 nan 0.000 0.488 56 Q N 1.614 121.252 119.800 -0.269 0.000 2.119 56 Q HA -0.124 4.216 4.340 0.000 0.000 0.201 56 Q C -0.174 175.637 176.000 -0.315 0.000 0.972 56 Q CA 1.166 56.761 55.803 -0.347 0.000 0.847 56 Q CB -0.858 27.584 28.738 -0.495 0.000 0.903 56 Q HN 0.647 nan 8.270 nan 0.000 0.433 57 H N 1.948 120.957 119.070 -0.101 0.000 2.732 57 H HA 0.332 4.888 4.556 0.000 0.000 0.351 57 H C 0.583 175.889 175.328 -0.037 0.000 1.090 57 H CA -0.333 55.669 56.048 -0.077 0.000 1.431 57 H CB 0.630 30.356 29.762 -0.059 0.000 1.447 57 H HN 0.312 nan 8.280 nan 0.000 0.582 58 I N -1.000 119.632 120.570 0.102 0.000 2.970 58 I HA 0.189 4.359 4.170 0.000 0.000 0.310 58 I C 0.419 176.577 176.117 0.067 0.000 1.010 58 I CA -0.683 60.657 61.300 0.066 0.000 1.228 58 I CB 0.922 38.958 38.000 0.061 0.000 1.433 58 I HN 0.457 nan 8.210 nan 0.000 0.573 59 D N 1.235 121.663 120.400 0.046 0.000 2.123 59 D HA -0.204 4.437 4.640 0.000 0.000 0.196 59 D C 2.310 178.630 176.300 0.034 0.000 0.992 59 D CA 2.352 56.374 54.000 0.036 0.000 0.833 59 D CB -0.014 40.803 40.800 0.027 0.000 0.954 59 D HN 0.792 nan 8.370 nan 0.000 0.455 60 S N -0.258 115.466 115.700 0.040 0.000 2.442 60 S HA -0.215 4.255 4.470 0.000 0.000 0.236 60 S C 1.764 176.387 174.600 0.037 0.000 1.007 60 S CA 0.815 59.039 58.200 0.039 0.000 0.965 60 S CB -0.336 62.893 63.200 0.047 0.000 0.773 60 S HN 0.317 nan 8.310 nan 0.000 0.504 61 Q N 0.534 120.361 119.800 0.045 0.000 2.311 61 Q HA 0.056 4.396 4.340 0.000 0.000 0.203 61 Q C 1.867 177.851 176.000 -0.027 0.000 0.954 61 Q CA 0.616 56.438 55.803 0.032 0.000 0.885 61 Q CB -0.023 28.759 28.738 0.073 0.000 0.963 61 Q HN 0.444 nan 8.270 nan 0.000 0.471 62 K N 1.206 121.590 120.400 -0.026 0.000 2.032 62 K HA -0.161 4.159 4.320 0.000 0.000 0.209 62 K C 1.787 178.363 176.600 -0.041 0.000 1.048 62 K CA 1.232 57.488 56.287 -0.053 0.000 0.927 62 K CB -0.217 32.270 32.500 -0.022 0.000 0.712 62 K HN 0.127 nan 8.250 nan 0.000 0.441 63 K N 0.453 120.843 120.400 -0.016 0.000 2.057 63 K HA -0.032 4.288 4.320 0.000 0.000 0.206 63 K C 2.125 178.720 176.600 -0.009 0.000 1.050 63 K CA 1.091 57.373 56.287 -0.008 0.000 0.935 63 K CB -0.085 32.416 32.500 0.002 0.000 0.715 63 K HN 0.148 nan 8.250 nan 0.000 0.439 64 A N 1.039 123.855 122.820 -0.006 0.000 1.969 64 A HA -0.120 4.200 4.320 0.000 0.000 0.218 64 A C 1.975 179.553 177.584 -0.011 0.000 1.169 64 A CA 1.118 53.155 52.037 0.000 0.000 0.635 64 A CB -0.497 18.513 19.000 0.015 0.000 0.810 64 A HN 0.227 nan 8.150 nan 0.000 0.445 65 I N -0.327 120.217 120.570 -0.042 0.000 2.226 65 I HA -0.220 3.950 4.170 0.000 0.000 0.245 65 I C 2.405 178.504 176.117 -0.029 0.000 1.100 65 I CA 1.206 62.468 61.300 -0.062 0.000 1.374 65 I CB -0.299 37.607 38.000 -0.157 0.000 1.057 65 I HN 0.279 nan 8.210 nan 0.000 0.413 66 E N 0.585 120.771 120.200 -0.024 0.000 2.047 66 E HA -0.221 4.129 4.350 0.000 0.000 0.191 66 E C 2.140 178.743 176.600 0.006 0.000 0.987 66 E CA 0.969 57.365 56.400 -0.007 0.000 0.799 66 E CB -0.451 29.245 29.700 -0.007 0.000 0.752 66 E HN 0.425 nan 8.360 nan 0.000 0.449 67 R N 0.206 120.708 120.500 0.004 0.000 2.127 67 R HA -0.135 4.205 4.340 0.000 0.000 0.238 67 R C 2.226 178.536 176.300 0.017 0.000 1.134 67 R CA 1.556 57.662 56.100 0.010 0.000 0.975 67 R CB -0.151 30.154 30.300 0.008 0.000 0.865 67 R HN 0.070 nan 8.270 nan 0.000 0.447 68 M N 1.098 120.708 119.600 0.018 0.000 2.156 68 M HA -0.066 4.414 4.480 0.000 0.000 0.264 68 M C 1.538 177.866 176.300 0.045 0.000 1.067 68 M CA 1.801 57.117 55.300 0.027 0.000 1.131 68 M CB 0.073 32.689 32.600 0.026 0.000 1.368 68 M HN -0.001 nan 8.290 nan 0.000 0.416 69 K N -0.237 120.190 120.400 0.045 0.000 2.209 69 K HA -0.138 4.183 4.320 0.000 0.000 0.204 69 K C 1.505 178.154 176.600 0.082 0.000 1.048 69 K CA 1.314 57.647 56.287 0.076 0.000 0.940 69 K CB -0.289 32.246 32.500 0.058 0.000 0.729 69 K HN 0.359 nan 8.250 nan 0.000 0.451 70 D N 0.304 120.732 120.400 0.047 0.000 2.084 70 D HA -0.091 4.549 4.640 0.000 0.000 0.196 70 D C 1.878 178.193 176.300 0.025 0.000 0.985 70 D CA 1.320 55.337 54.000 0.029 0.000 0.826 70 D CB -0.403 40.407 40.800 0.017 0.000 0.978 70 D HN 0.068 nan 8.370 nan 0.000 0.456 71 T N 1.323 115.895 114.554 0.030 0.000 2.720 71 T HA -0.107 4.243 4.350 0.000 0.000 0.268 71 T C 2.208 176.934 174.700 0.043 0.000 1.037 71 T CA 0.693 62.811 62.100 0.029 0.000 1.144 71 T CB -0.329 68.556 68.868 0.028 0.000 0.864 71 T HN 0.117 nan 8.240 nan 0.000 0.444 72 L N 0.391 121.658 121.223 0.072 0.000 2.046 72 L HA -0.083 4.257 4.340 0.000 0.000 0.208 72 L C 2.869 179.779 176.870 0.066 0.000 1.077 72 L CA 1.383 56.291 54.840 0.114 0.000 0.747 72 L CB -0.530 41.635 42.059 0.176 0.000 0.896 72 L HN 0.171 nan 8.230 nan 0.000 0.432 73 R N 0.420 120.900 120.500 -0.032 0.000 2.070 73 R HA -0.214 4.126 4.340 0.000 0.000 0.233 73 R C 2.338 178.551 176.300 -0.145 0.000 1.137 73 R CA 1.819 57.723 56.100 -0.327 0.000 0.945 73 R CB -0.313 29.816 30.300 -0.286 0.000 0.845 73 R HN 0.181 nan 8.270 nan 0.000 0.430 74 I N 0.937 121.470 120.570 -0.062 0.000 2.394 74 I HA -0.187 3.983 4.170 0.000 0.000 0.251 74 I C 1.707 177.815 176.117 -0.015 0.000 1.136 74 I CA 1.735 63.013 61.300 -0.036 0.000 1.425 74 I CB -0.362 37.624 38.000 -0.023 0.000 1.079 74 I HN 0.188 nan 8.210 nan 0.000 0.425 75 T N -0.434 114.130 114.554 0.016 0.000 2.746 75 T HA -0.231 4.119 4.350 0.000 0.000 0.267 75 T C 1.724 176.446 174.700 0.036 0.000 1.039 75 T CA 1.908 64.028 62.100 0.034 0.000 1.142 75 T CB -0.510 68.399 68.868 0.068 0.000 0.866 75 T HN 0.504 nan 8.240 nan 0.000 0.444 76 Y N 1.728 121.991 120.300 -0.062 0.000 2.145 76 Y HA -0.047 4.503 4.550 0.000 0.000 0.286 76 Y C 2.015 177.868 175.900 -0.078 0.000 1.145 76 Y CA 1.129 59.187 58.100 -0.069 0.000 1.148 76 Y CB -0.540 37.849 38.460 -0.117 0.000 0.981 76 Y HN 0.098 nan 8.280 nan 0.000 0.507 77 L N -0.193 120.945 121.223 -0.141 0.000 2.042 77 L HA -0.230 4.110 4.340 0.000 0.000 0.210 77 L C 2.267 179.017 176.870 -0.200 0.000 1.076 77 L CA 2.143 56.867 54.840 -0.194 0.000 0.749 77 L CB -1.096 40.919 42.059 -0.074 0.000 0.893 77 L HN 0.437 nan 8.230 nan 0.000 0.432 78 T N -4.139 110.335 114.554 -0.134 0.000 3.169 78 T HA 0.050 4.400 4.350 0.000 0.000 0.250 78 T C 0.585 175.221 174.700 -0.106 0.000 1.111 78 T CA -0.189 61.852 62.100 -0.098 0.000 1.010 78 T CB -0.174 68.661 68.868 -0.055 0.000 0.984 78 T HN 0.378 nan 8.240 nan 0.000 0.537 79 E N 1.013 121.113 120.200 -0.165 0.000 2.269 79 E HA -0.147 4.203 4.350 0.000 0.000 0.223 79 E C -0.774 175.799 176.600 -0.045 0.000 1.244 79 E CA 0.361 56.683 56.400 -0.131 0.000 0.713 79 E CB -2.095 27.530 29.700 -0.126 0.000 1.178 79 E HN 0.518 nan 8.360 nan 0.000 0.370 80 T N 1.583 116.126 114.554 -0.019 0.000 2.817 80 T HA 0.151 4.502 4.350 0.000 0.000 0.293 80 T C 0.345 175.074 174.700 0.048 0.000 0.964 80 T CA -0.759 61.347 62.100 0.011 0.000 1.085 80 T CB 0.833 69.707 68.868 0.010 0.000 0.921 80 T HN -0.032 nan 8.240 nan 0.000 0.502 81 K N 3.544 123.970 120.400 0.043 0.000 2.416 81 K HA 0.242 4.562 4.320 0.000 0.000 0.283 81 K C 0.128 176.766 176.600 0.063 0.000 1.037 81 K CA 0.042 56.366 56.287 0.061 0.000 0.995 81 K CB 0.405 32.927 32.500 0.036 0.000 0.938 81 K HN 0.560 nan 8.250 nan 0.000 0.475 82 I N 2.320 122.948 120.570 0.096 0.000 2.365 82 I HA -0.019 4.151 4.170 0.000 0.000 0.291 82 I C 1.311 177.428 176.117 0.001 0.000 1.004 82 I CA -0.224 61.116 61.300 0.067 0.000 1.311 82 I CB 1.203 39.279 38.000 0.128 0.000 1.401 82 I HN 0.577 nan 8.210 nan 0.000 0.491 83 D N 5.106 125.497 120.400 -0.014 0.000 2.255 83 D HA 0.079 4.719 4.640 0.000 0.000 0.224 83 D C 0.203 176.469 176.300 -0.057 0.000 0.997 83 D CA 1.422 55.402 54.000 -0.032 0.000 0.906 83 D CB 0.534 41.321 40.800 -0.023 0.000 1.047 83 D HN 0.386 nan 8.370 nan 0.000 0.458 84 K N -0.184 120.183 120.400 -0.056 0.000 2.385 84 K HA 0.567 4.888 4.320 0.000 0.000 0.248 84 K C -1.102 175.441 176.600 -0.095 0.000 0.955 84 K CA -0.756 55.490 56.287 -0.069 0.000 0.816 84 K CB 2.668 35.136 32.500 -0.053 0.000 1.250 84 K HN 0.054 nan 8.250 nan 0.000 0.434 85 L N 1.205 122.356 121.223 -0.120 0.000 2.381 85 L HA 0.476 4.816 4.340 0.000 0.000 0.268 85 L C -1.066 175.717 176.870 -0.145 0.000 0.997 85 L CA -1.030 53.693 54.840 -0.196 0.000 0.818 85 L CB 2.092 43.901 42.059 -0.417 0.000 1.310 85 L HN 0.720 nan 8.230 nan 0.000 0.416 86 c N 4.904 123.390 118.600 -0.189 0.000 2.319 86 c HA 0.825 5.395 4.570 0.000 0.000 0.323 86 c C -0.172 173.735 174.090 -0.305 0.000 1.277 86 c CA -0.362 55.846 56.329 -0.201 0.000 1.517 86 c CB 0.320 42.692 42.510 -0.230 0.000 2.206 86 c HN 0.597 nan 8.230 nan 0.000 0.486 87 V N 3.486 123.258 119.914 -0.236 0.000 3.102 87 V HA 0.727 4.848 4.120 0.000 0.000 0.312 87 V C -1.017 174.950 176.094 -0.211 0.000 1.135 87 V CA -0.846 61.314 62.300 -0.233 0.000 1.022 87 V CB 1.777 33.567 31.823 -0.055 0.000 1.056 87 V HN 0.897 nan 8.190 nan 0.000 0.436 88 W N 3.130 124.461 121.300 0.051 0.000 2.331 88 W HA 0.385 5.045 4.660 0.000 0.000 0.306 88 W C 0.312 176.882 176.519 0.086 0.000 1.162 88 W CA -0.254 57.125 57.345 0.056 0.000 1.232 88 W CB 1.405 30.884 29.460 0.032 0.000 1.235 88 W HN 1.007 nan 8.180 nan 0.000 0.479 89 N N 1.302 120.166 118.700 0.273 0.000 2.295 89 N HA -0.119 4.621 4.740 0.000 0.000 0.221 89 N C 0.208 175.822 175.510 0.174 0.000 1.129 89 N CA -0.030 53.150 53.050 0.217 0.000 0.836 89 N CB -0.445 38.163 38.487 0.201 0.000 1.040 89 N HN 0.235 nan 8.380 nan 0.000 0.494 90 N N -0.376 118.435 118.700 0.184 0.000 2.273 90 N HA 0.171 4.911 4.740 0.000 0.000 0.231 90 N C -0.702 174.860 175.510 0.088 0.000 1.134 90 N CA -0.115 53.005 53.050 0.117 0.000 0.856 90 N CB 0.449 38.998 38.487 0.103 0.000 1.068 90 N HN 0.023 nan 8.380 nan 0.000 0.510 91 K N -0.849 119.618 120.400 0.112 0.000 2.532 91 K HA 0.484 4.805 4.320 0.000 0.000 0.265 91 K C -1.627 175.024 176.600 0.085 0.000 0.948 91 K CA -0.495 55.843 56.287 0.084 0.000 0.842 91 K CB 2.388 34.946 32.500 0.096 0.000 1.392 91 K HN -0.005 nan 8.250 nan 0.000 0.436 92 T N 2.569 117.154 114.554 0.053 0.000 2.928 92 T HA 0.548 4.898 4.350 0.000 0.000 0.296 92 T C -2.561 172.148 174.700 0.015 0.000 1.000 92 T CA -1.632 60.489 62.100 0.035 0.000 0.989 92 T CB 0.779 69.662 68.868 0.024 0.000 1.005 92 T HN 0.395 nan 8.240 nan 0.000 0.442 93 P HA 0.209 nan 4.420 nan 0.000 0.272 93 P C -0.117 177.226 177.300 0.071 0.000 1.240 93 P CA -0.454 62.643 63.100 -0.006 0.000 0.791 93 P CB 0.513 32.171 31.700 -0.071 0.000 0.978 94 N N -0.076 118.688 118.700 0.106 0.000 2.225 94 N HA -0.019 4.721 4.740 0.000 0.000 0.257 94 N C 0.187 175.854 175.510 0.260 0.000 1.252 94 N CA 0.506 53.687 53.050 0.218 0.000 0.833 94 N CB 0.186 38.846 38.487 0.288 0.000 1.068 94 N HN 0.330 nan 8.380 nan 0.000 0.468 95 S N 2.764 118.629 115.700 0.276 0.000 2.438 95 S HA 0.306 4.776 4.470 0.000 0.000 0.293 95 S C 0.151 174.921 174.600 0.284 0.000 1.141 95 S CA -0.827 57.565 58.200 0.321 0.000 1.080 95 S CB 0.262 63.713 63.200 0.419 0.000 0.978 95 S HN 0.300 nan 8.310 nan 0.000 0.479 96 I N 4.599 125.271 120.570 0.170 0.000 2.598 96 I HA 0.128 4.298 4.170 0.000 0.000 0.284 96 I C 1.152 177.252 176.117 -0.029 0.000 1.140 96 I CA -0.107 61.193 61.300 -0.000 0.000 1.420 96 I CB 0.943 38.938 38.000 -0.008 0.000 1.387 96 I HN 0.828 nan 8.210 nan 0.000 0.553 97 A N 5.306 127.914 122.820 -0.354 0.000 2.070 97 A HA 0.729 5.049 4.320 0.000 0.000 0.202 97 A C 0.712 178.119 177.584 -0.295 0.000 1.277 97 A CA 0.618 52.316 52.037 -0.565 0.000 0.872 97 A CB 0.392 18.557 19.000 -1.392 0.000 0.933 97 A HN 0.769 nan 8.150 nan 0.000 0.475 98 A N -0.614 122.057 122.820 -0.247 0.000 2.612 98 A HA 0.660 4.980 4.320 0.000 0.000 0.293 98 A C -1.586 175.922 177.584 -0.126 0.000 1.075 98 A CA -0.457 51.489 52.037 -0.152 0.000 0.680 98 A CB 0.619 19.528 19.000 -0.152 0.000 1.279 98 A HN 0.662 nan 8.150 nan 0.000 0.411 99 I N -0.644 119.879 120.570 -0.078 0.000 2.969 99 I HA 0.847 5.018 4.170 0.000 0.000 0.307 99 I C 0.006 176.099 176.117 -0.040 0.000 1.149 99 I CA -0.956 60.307 61.300 -0.061 0.000 1.008 99 I CB 2.146 40.130 38.000 -0.027 0.000 1.232 99 I HN 0.857 nan 8.210 nan 0.000 0.435 100 S N 3.533 119.213 115.700 -0.034 0.000 2.575 100 S HA 0.884 5.354 4.470 0.000 0.000 0.278 100 S C -1.044 173.549 174.600 -0.011 0.000 1.139 100 S CA -0.727 57.460 58.200 -0.022 0.000 0.954 100 S CB 1.258 64.441 63.200 -0.028 0.000 1.054 100 S HN 0.581 nan 8.310 nan 0.000 0.483 101 M N 3.087 122.685 119.600 -0.003 0.000 2.598 101 M HA 0.708 5.188 4.480 0.000 0.000 0.317 101 M C -0.337 175.963 176.300 -0.000 0.000 1.179 101 M CA -0.340 54.963 55.300 0.005 0.000 0.936 101 M CB 2.225 34.832 32.600 0.013 0.000 1.713 101 M HN 0.803 nan 8.290 nan 0.000 0.460 102 K N 1.529 121.930 120.400 0.000 0.000 2.615 102 K HA 0.605 4.925 4.320 0.000 0.000 0.291 102 K C -1.681 174.918 176.600 -0.001 0.000 1.017 102 K CA -0.545 55.741 56.287 -0.002 0.000 0.882 102 K CB 1.765 34.261 32.500 -0.006 0.000 1.522 102 K HN 0.806 nan 8.250 nan 0.000 0.412 103 N N 0.000 118.699 118.700 -0.002 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667