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 1jqy_1_L 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 0.000 177.594 177.584 0.016 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 P HA 0.234 nan 4.420 nan 0.000 0.267 2 P C 0.361 177.669 177.300 0.014 0.000 1.201 2 P CA 0.110 63.222 63.100 0.020 0.000 0.775 2 P CB 0.486 32.206 31.700 0.034 0.000 0.854 3 Q N -0.524 119.281 119.800 0.008 0.000 2.316 3 Q HA 0.114 4.454 4.340 -0.000 0.000 0.235 3 Q C 0.447 176.447 176.000 0.000 0.000 0.863 3 Q CA 0.404 56.209 55.803 0.004 0.000 0.939 3 Q CB 0.668 29.407 28.738 0.002 0.000 1.108 3 Q HN 0.697 nan 8.270 nan 0.000 0.522 4 T N -3.422 111.131 114.554 -0.001 0.000 2.864 4 T HA 0.382 4.732 4.350 -0.000 0.000 0.299 4 T C 0.537 175.231 174.700 -0.010 0.000 1.166 4 T CA -0.818 61.277 62.100 -0.008 0.000 1.007 4 T CB 1.348 70.210 68.868 -0.011 0.000 1.219 4 T HN 0.075 nan 8.240 nan 0.000 0.506 5 I N 0.828 121.386 120.570 -0.021 0.000 2.394 5 I HA -0.079 4.091 4.170 -0.000 0.000 0.251 5 I C 2.143 178.240 176.117 -0.033 0.000 1.136 5 I CA 1.612 62.892 61.300 -0.033 0.000 1.425 5 I CB -0.264 37.706 38.000 -0.051 0.000 1.079 5 I HN 0.886 nan 8.210 nan 0.000 0.425 6 T N 0.271 114.807 114.554 -0.029 0.000 2.622 6 T HA -0.261 4.089 4.350 -0.000 0.000 0.266 6 T C 1.739 176.434 174.700 -0.008 0.000 1.047 6 T CA 1.798 63.883 62.100 -0.025 0.000 1.159 6 T CB -0.415 68.438 68.868 -0.025 0.000 0.863 6 T HN 0.439 nan 8.240 nan 0.000 0.422 7 E N 0.503 120.702 120.200 -0.002 0.000 2.048 7 E HA -0.187 4.163 4.350 -0.000 0.000 0.202 7 E C 2.227 178.845 176.600 0.029 0.000 1.021 7 E CA 1.343 57.748 56.400 0.008 0.000 0.825 7 E CB -0.320 29.383 29.700 0.005 0.000 0.756 7 E HN 0.339 nan 8.360 nan 0.000 0.454 8 L N 0.371 121.618 121.223 0.039 0.000 1.971 8 L HA -0.291 4.049 4.340 -0.000 0.000 0.215 8 L C 2.774 179.732 176.870 0.148 0.000 1.072 8 L CA 1.948 56.844 54.840 0.094 0.000 0.758 8 L CB -0.468 41.629 42.059 0.063 0.000 0.889 8 L HN 0.388 nan 8.230 nan 0.000 0.433 9 c N -0.031 118.598 118.600 0.047 0.000 2.367 9 c HA -0.226 4.344 4.570 -0.000 0.000 0.276 9 c C 2.859 177.013 174.090 0.106 0.000 1.195 9 c CA 1.571 57.910 56.329 0.016 0.000 1.756 9 c CB -1.052 41.420 42.510 -0.063 0.000 2.046 9 c HN 0.774 nan 8.230 nan 0.000 0.453 10 S N -0.057 115.678 115.700 0.058 0.000 2.981 10 S HA 0.034 4.504 4.470 -0.000 0.000 0.235 10 S C 0.672 175.299 174.600 0.045 0.000 0.983 10 S CA 0.492 58.722 58.200 0.050 0.000 1.051 10 S CB -0.793 62.417 63.200 0.016 0.000 0.814 10 S HN 0.789 nan 8.310 nan 0.000 0.518 11 E N -0.292 119.946 120.200 0.062 0.000 2.526 11 E HA 0.215 4.565 4.350 -0.000 0.000 0.208 11 E C -0.967 175.452 176.600 -0.302 0.000 0.997 11 E CA -0.039 56.288 56.400 -0.123 0.000 0.961 11 E CB 0.445 30.008 29.700 -0.228 0.000 1.030 11 E HN 0.613 nan 8.360 nan 0.000 0.483 12 Y N -0.071 120.261 120.300 0.052 0.000 2.545 12 Y HA 0.406 4.956 4.550 -0.000 0.000 0.348 12 Y C 0.485 176.455 175.900 0.116 0.000 1.002 12 Y CA -1.152 57.017 58.100 0.114 0.000 1.039 12 Y CB 1.158 39.725 38.460 0.178 0.000 1.271 12 Y HN -0.273 nan 8.280 nan 0.000 0.467 13 R N 0.940 121.629 120.500 0.314 0.000 2.637 13 R HA 0.149 4.489 4.340 -0.000 0.000 0.269 13 R C -0.182 176.296 176.300 0.297 0.000 1.089 13 R CA -0.399 55.839 56.100 0.229 0.000 1.177 13 R CB 0.181 30.584 30.300 0.171 0.000 1.091 13 R HN 0.800 nan 8.270 nan 0.000 0.540 14 N N 0.160 118.988 118.700 0.214 0.000 2.716 14 N HA -0.181 4.559 4.740 -0.000 0.000 0.250 14 N C -0.401 175.264 175.510 0.259 0.000 1.033 14 N CA 1.676 54.863 53.050 0.228 0.000 0.727 14 N CB -1.248 37.385 38.487 0.244 0.000 0.950 14 N HN 0.812 nan 8.380 nan 0.000 0.541 15 T N -3.612 111.033 114.554 0.151 0.000 2.883 15 T HA 0.753 5.103 4.350 -0.000 0.000 0.284 15 T C -0.324 174.388 174.700 0.020 0.000 1.041 15 T CA -0.622 61.498 62.100 0.033 0.000 1.007 15 T CB 3.294 72.095 68.868 -0.112 0.000 1.220 15 T HN 0.257 nan 8.240 nan 0.000 0.552 16 Q N -0.437 119.350 119.800 -0.022 0.000 2.721 16 Q HA 0.467 4.807 4.340 -0.000 0.000 0.282 16 Q C -2.209 173.765 176.000 -0.043 0.000 0.932 16 Q CA -0.868 54.913 55.803 -0.036 0.000 0.816 16 Q CB 1.683 30.404 28.738 -0.029 0.000 1.506 16 Q HN 0.731 nan 8.270 nan 0.000 0.399 17 I N 3.304 123.823 120.570 -0.085 0.000 2.362 17 I HA 0.351 4.521 4.170 -0.000 0.000 0.289 17 I C -1.052 175.017 176.117 -0.081 0.000 0.994 17 I CA -0.433 60.828 61.300 -0.066 0.000 1.158 17 I CB 0.741 38.695 38.000 -0.077 0.000 1.315 17 I HN 0.626 nan 8.210 nan 0.000 0.451 18 Y N 3.540 123.765 120.300 -0.125 0.000 2.360 18 Y HA 0.302 4.852 4.550 -0.000 0.000 0.337 18 Y C 0.811 176.624 175.900 -0.143 0.000 1.039 18 Y CA -0.682 57.359 58.100 -0.100 0.000 1.109 18 Y CB 1.664 40.089 38.460 -0.059 0.000 1.201 18 Y HN 0.369 nan 8.280 nan 0.000 0.458 19 T N 5.282 119.848 114.554 0.020 0.000 2.891 19 T HA 0.238 4.588 4.350 -0.000 0.000 0.315 19 T C 1.371 176.030 174.700 -0.067 0.000 1.054 19 T CA -0.273 61.803 62.100 -0.040 0.000 0.958 19 T CB 0.030 68.875 68.868 -0.039 0.000 1.008 19 T HN 0.460 nan 8.240 nan 0.000 0.521 20 I N 2.227 122.701 120.570 -0.161 0.000 2.162 20 I HA -0.052 4.118 4.170 -0.000 0.000 0.238 20 I C 1.719 177.730 176.117 -0.176 0.000 1.076 20 I CA 0.933 62.057 61.300 -0.293 0.000 1.353 20 I CB -0.826 36.817 38.000 -0.595 0.000 1.063 20 I HN 0.804 nan 8.210 nan 0.000 0.408 21 N N 2.391 121.016 118.700 -0.124 0.000 2.714 21 N HA -0.227 4.513 4.740 -0.000 0.000 0.253 21 N C -0.679 174.812 175.510 -0.031 0.000 1.024 21 N CA 0.802 53.816 53.050 -0.059 0.000 0.726 21 N CB -0.569 37.895 38.487 -0.038 0.000 0.908 21 N HN 0.592 nan 8.380 nan 0.000 0.542 22 D N -0.258 120.129 120.400 -0.020 0.000 2.728 22 D HA 0.174 4.814 4.640 -0.000 0.000 0.249 22 D C -1.010 175.402 176.300 0.188 0.000 1.225 22 D CA -0.567 53.477 54.000 0.072 0.000 0.748 22 D CB 0.863 41.713 40.800 0.084 0.000 1.326 22 D HN 0.375 nan 8.370 nan 0.000 0.426 23 K N 1.839 122.352 120.400 0.189 0.000 2.319 23 K HA 0.397 4.717 4.320 -0.000 0.000 0.265 23 K C 0.164 176.955 176.600 0.318 0.000 1.000 23 K CA -0.431 55.978 56.287 0.204 0.000 0.943 23 K CB 0.593 33.151 32.500 0.097 0.000 0.950 23 K HN 0.399 nan 8.250 nan 0.000 0.485 24 I N 3.140 123.866 120.570 0.261 0.000 2.752 24 I HA -0.116 4.054 4.170 -0.000 0.000 0.287 24 I C 1.244 177.445 176.117 0.140 0.000 1.188 24 I CA -0.236 61.107 61.300 0.073 0.000 1.427 24 I CB 0.427 38.494 38.000 0.111 0.000 1.365 24 I HN 0.730 nan 8.210 nan 0.000 0.585 25 L N 5.328 126.535 121.223 -0.027 0.000 2.200 25 L HA 0.155 4.495 4.340 -0.000 0.000 0.200 25 L C 0.882 177.807 176.870 0.092 0.000 1.072 25 L CA 1.050 55.936 54.840 0.076 0.000 0.787 25 L CB 0.145 42.227 42.059 0.037 0.000 0.957 25 L HN 0.734 nan 8.230 nan 0.000 0.459 26 S N -1.557 114.085 115.700 -0.097 0.000 2.541 26 S HA 0.463 4.933 4.470 -0.000 0.000 0.280 26 S C -1.293 173.116 174.600 -0.319 0.000 1.112 26 S CA -0.543 57.531 58.200 -0.210 0.000 0.925 26 S CB 1.229 64.342 63.200 -0.145 0.000 1.067 26 S HN 0.231 nan 8.310 nan 0.000 0.479 27 Y N 2.034 121.940 120.300 -0.656 0.000 2.331 27 Y HA 0.630 5.180 4.550 -0.000 0.000 0.334 27 Y C -0.834 174.864 175.900 -0.337 0.000 0.960 27 Y CA -0.158 57.620 58.100 -0.536 0.000 1.130 27 Y CB 1.951 39.965 38.460 -0.743 0.000 1.164 27 Y HN 0.829 nan 8.280 nan 0.000 0.458 28 T N 6.525 120.677 114.554 -0.670 0.000 2.824 28 T HA 0.345 4.695 4.350 -0.000 0.000 0.282 28 T C -1.441 172.842 174.700 -0.696 0.000 0.993 28 T CA -0.801 60.994 62.100 -0.509 0.000 0.967 28 T CB 1.430 70.125 68.868 -0.287 0.000 0.960 28 T HN 0.700 nan 8.240 nan 0.000 0.441 29 E N 1.670 121.599 120.200 -0.452 0.000 2.275 29 E HA 0.551 4.901 4.350 -0.000 0.000 0.270 29 E C -1.433 175.088 176.600 -0.133 0.000 0.882 29 E CA -0.583 55.630 56.400 -0.312 0.000 0.758 29 E CB 1.681 31.281 29.700 -0.167 0.000 1.195 29 E HN 0.527 nan 8.360 nan 0.000 0.419 30 S N 3.924 119.562 115.700 -0.103 0.000 2.500 30 S HA 0.447 4.917 4.470 -0.000 0.000 0.301 30 S C 0.087 174.666 174.600 -0.036 0.000 1.092 30 S CA -0.653 57.510 58.200 -0.062 0.000 1.030 30 S CB 0.934 64.096 63.200 -0.063 0.000 1.031 30 S HN 0.658 nan 8.310 nan 0.000 0.483 31 M N 3.380 122.966 119.600 -0.023 0.000 2.502 31 M HA 0.602 5.082 4.480 -0.000 0.000 0.351 31 M C 0.273 176.565 176.300 -0.014 0.000 1.118 31 M CA -0.614 54.678 55.300 -0.014 0.000 0.952 31 M CB 0.395 32.992 32.600 -0.005 0.000 1.424 31 M HN 0.469 nan 8.290 nan 0.000 0.529 32 A N 1.675 124.484 122.820 -0.018 0.000 2.477 32 A HA 0.584 4.904 4.320 -0.000 0.000 0.246 32 A C 0.864 178.440 177.584 -0.014 0.000 1.078 32 A CA 0.096 52.123 52.037 -0.016 0.000 0.770 32 A CB -0.245 18.743 19.000 -0.020 0.000 1.011 32 A HN 0.639 nan 8.150 nan 0.000 0.494 33 G N 1.287 110.081 108.800 -0.011 0.000 2.225 33 G HA2 0.358 4.318 3.960 -0.000 0.000 0.245 33 G HA3 0.358 4.318 3.960 -0.000 0.000 0.245 33 G C 0.642 175.537 174.900 -0.009 0.000 1.249 33 G CA 0.184 45.279 45.100 -0.009 0.000 0.919 33 G HN 0.906 nan 8.290 nan 0.000 0.486 34 K N 0.217 120.612 120.400 -0.007 0.000 3.547 34 K HA -0.149 4.171 4.320 -0.000 0.000 0.309 34 K C 1.082 177.676 176.600 -0.009 0.000 1.324 34 K CA 1.364 57.648 56.287 -0.006 0.000 0.988 34 K CB -0.690 31.806 32.500 -0.006 0.000 1.261 34 K HN 0.598 nan 8.250 nan 0.000 0.444 35 R N 1.062 121.554 120.500 -0.014 0.000 2.748 35 R HA 0.132 4.472 4.340 -0.000 0.000 0.395 35 R C -0.628 175.657 176.300 -0.024 0.000 1.128 35 R CA -0.216 55.872 56.100 -0.019 0.000 1.042 35 R CB 0.354 30.639 30.300 -0.025 0.000 1.392 35 R HN 0.144 nan 8.270 nan 0.000 0.582 36 E N 2.315 122.505 120.200 -0.017 0.000 1.774 36 E HA 0.055 4.405 4.350 -0.000 0.000 0.265 36 E C 0.733 177.318 176.600 -0.025 0.000 1.207 36 E CA 0.245 56.633 56.400 -0.020 0.000 1.054 36 E CB -0.042 29.650 29.700 -0.014 0.000 1.074 36 E HN 0.316 nan 8.360 nan 0.000 0.433 37 M N -1.631 117.945 119.600 -0.040 0.000 3.079 37 M HA 0.707 5.187 4.480 -0.000 0.000 0.277 37 M C -1.264 174.981 176.300 -0.091 0.000 1.317 37 M CA -1.201 54.071 55.300 -0.046 0.000 0.793 37 M CB 1.524 34.103 32.600 -0.035 0.000 1.690 37 M HN -0.084 nan 8.290 nan 0.000 0.451 38 V N 1.237 121.089 119.914 -0.103 0.000 2.841 38 V HA 0.658 4.778 4.120 -0.000 0.000 0.310 38 V C -1.008 174.989 176.094 -0.163 0.000 1.090 38 V CA -0.553 61.622 62.300 -0.209 0.000 0.930 38 V CB 2.329 34.031 31.823 -0.202 0.000 1.014 38 V HN 0.734 nan 8.190 nan 0.000 0.425 39 I N 5.256 125.684 120.570 -0.238 0.000 2.533 39 I HA 0.587 4.757 4.170 -0.000 0.000 0.290 39 I C -0.770 175.221 176.117 -0.210 0.000 1.056 39 I CA -0.578 60.624 61.300 -0.164 0.000 1.057 39 I CB 1.999 39.902 38.000 -0.163 0.000 1.240 39 I HN 0.586 nan 8.210 nan 0.000 0.423 40 I N 2.515 123.007 120.570 -0.131 0.000 2.646 40 I HA 0.799 4.969 4.170 -0.000 0.000 0.299 40 I C -0.216 175.762 176.117 -0.232 0.000 1.036 40 I CA -0.408 60.782 61.300 -0.183 0.000 1.074 40 I CB 2.293 40.211 38.000 -0.136 0.000 1.258 40 I HN 0.563 nan 8.210 nan 0.000 0.430 41 T N 0.681 115.026 114.554 -0.348 0.000 2.916 41 T HA 0.735 5.085 4.350 -0.000 0.000 0.292 41 T C -0.870 173.492 174.700 -0.563 0.000 1.064 41 T CA -0.504 61.414 62.100 -0.304 0.000 1.011 41 T CB 1.837 70.611 68.868 -0.156 0.000 1.152 41 T HN 0.468 nan 8.240 nan 0.000 0.510 42 F N 0.175 120.161 119.950 0.060 0.000 2.639 42 F HA 0.596 5.123 4.527 -0.000 0.000 0.339 42 F C 1.703 177.535 175.800 0.053 0.000 1.071 42 F CA -1.413 56.637 58.000 0.082 0.000 0.994 42 F CB 1.991 41.059 39.000 0.113 0.000 1.341 42 F HN 0.756 nan 8.300 nan 0.000 0.498 43 K N -0.031 120.538 120.400 0.281 0.000 2.283 43 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 43 K C 1.434 178.115 176.600 0.135 0.000 1.048 43 K CA 1.668 58.050 56.287 0.159 0.000 0.948 43 K CB -0.150 32.432 32.500 0.136 0.000 0.742 43 K HN 0.676 nan 8.250 nan 0.000 0.458 44 S N -0.523 115.278 115.700 0.169 0.000 2.474 44 S HA 0.031 4.501 4.470 -0.000 0.000 0.235 44 S C 1.526 176.182 174.600 0.094 0.000 0.997 44 S CA 0.737 59.011 58.200 0.123 0.000 0.949 44 S CB -0.294 62.988 63.200 0.137 0.000 0.766 44 S HN 0.611 nan 8.310 nan 0.000 0.517 45 G N 0.592 109.448 108.800 0.093 0.000 2.176 45 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.232 45 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.232 45 G C -0.238 174.662 174.900 0.001 0.000 0.986 45 G CA -0.028 45.095 45.100 0.038 0.000 0.643 45 G HN 0.506 nan 8.290 nan 0.000 0.522 46 E N 1.079 121.304 120.200 0.042 0.000 2.360 46 E HA 0.455 4.805 4.350 -0.000 0.000 0.269 46 E C -0.105 176.366 176.600 -0.215 0.000 1.022 46 E CA 0.484 56.818 56.400 -0.110 0.000 0.887 46 E CB 1.068 30.758 29.700 -0.017 0.000 0.990 46 E HN 0.187 nan 8.360 nan 0.000 0.426 47 T N 3.333 117.554 114.554 -0.555 0.000 2.848 47 T HA 0.557 4.907 4.350 -0.000 0.000 0.285 47 T C -0.686 173.485 174.700 -0.881 0.000 0.995 47 T CA -0.482 61.327 62.100 -0.486 0.000 0.970 47 T CB 0.294 68.992 68.868 -0.283 0.000 0.976 47 T HN 0.178 nan 8.240 nan 0.000 0.441 48 F N 1.639 121.573 119.950 -0.026 0.000 2.611 48 F HA 0.676 5.203 4.527 -0.000 0.000 0.324 48 F C 0.230 176.015 175.800 -0.025 0.000 1.061 48 F CA -1.056 56.936 58.000 -0.014 0.000 0.954 48 F CB 1.925 40.943 39.000 0.030 0.000 1.301 48 F HN 0.476 nan 8.300 nan 0.000 0.482 49 Q N -0.135 119.789 119.800 0.207 0.000 2.456 49 Q HA 0.793 5.133 4.340 -0.000 0.000 0.283 49 Q C -2.330 173.754 176.000 0.139 0.000 1.084 49 Q CA -1.011 54.858 55.803 0.109 0.000 0.801 49 Q CB 2.505 31.280 28.738 0.062 0.000 1.434 49 Q HN 0.455 nan 8.270 nan 0.000 0.419 50 V N 2.362 122.328 119.914 0.087 0.000 2.334 50 V HA 0.255 4.375 4.120 -0.000 0.000 0.281 50 V C -0.364 175.773 176.094 0.072 0.000 1.016 50 V CA -0.554 61.801 62.300 0.092 0.000 0.832 50 V CB 1.085 32.945 31.823 0.061 0.000 0.999 50 V HN 0.815 nan 8.190 nan 0.000 0.439 51 E N 2.535 122.804 120.200 0.116 0.000 2.422 51 E HA 0.210 4.560 4.350 -0.000 0.000 0.260 51 E C -0.249 176.387 176.600 0.060 0.000 1.108 51 E CA -0.375 56.088 56.400 0.105 0.000 0.943 51 E CB 0.963 30.773 29.700 0.184 0.000 0.961 51 E HN 0.454 nan 8.360 nan 0.000 0.443 52 V N 3.720 123.667 119.914 0.055 0.000 2.673 52 V HA 0.013 4.133 4.120 -0.000 0.000 0.303 52 V C -1.999 174.131 176.094 0.060 0.000 1.046 52 V CA -1.148 61.171 62.300 0.031 0.000 1.126 52 V CB 0.167 32.008 31.823 0.030 0.000 0.934 52 V HN 0.616 nan 8.190 nan 0.000 0.487 53 P HA 0.305 nan 4.420 nan 0.000 0.265 53 P C 0.179 177.562 177.300 0.139 0.000 1.193 53 P CA 0.575 63.658 63.100 -0.028 0.000 0.765 53 P CB 0.548 32.211 31.700 -0.062 0.000 0.823 54 G N 0.362 109.365 108.800 0.338 0.000 2.782 54 G HA2 0.361 4.321 3.960 -0.000 0.000 0.304 54 G HA3 0.361 4.321 3.960 -0.000 0.000 0.304 54 G C 0.667 175.615 174.900 0.081 0.000 1.315 54 G CA -0.192 44.993 45.100 0.141 0.000 0.791 54 G HN 0.319 nan 8.290 nan 0.000 0.519 55 S N -0.330 115.367 115.700 -0.005 0.000 2.474 55 S HA -0.138 4.332 4.470 -0.000 0.000 0.235 55 S C 1.903 176.453 174.600 -0.084 0.000 0.997 55 S CA 1.688 59.870 58.200 -0.030 0.000 0.949 55 S CB -0.107 63.071 63.200 -0.037 0.000 0.766 55 S HN 0.692 nan 8.310 nan 0.000 0.517 56 Q N 1.328 121.015 119.800 -0.189 0.000 2.378 56 Q HA 0.004 4.344 4.340 -0.000 0.000 0.205 56 Q C -0.313 175.492 176.000 -0.325 0.000 0.954 56 Q CA 0.853 56.476 55.803 -0.300 0.000 0.901 56 Q CB -0.763 27.706 28.738 -0.448 0.000 0.981 56 Q HN 0.735 nan 8.270 nan 0.000 0.483 57 H N 1.446 120.467 119.070 -0.082 0.000 2.487 57 H HA 0.435 4.991 4.556 -0.000 0.000 0.333 57 H C 0.413 175.726 175.328 -0.026 0.000 1.114 57 H CA -0.689 55.324 56.048 -0.059 0.000 1.310 57 H CB 1.268 31.003 29.762 -0.045 0.000 1.462 57 H HN 0.263 nan 8.280 nan 0.000 0.516 58 I N -0.540 120.100 120.570 0.116 0.000 2.970 58 I HA 0.146 4.316 4.170 -0.000 0.000 0.310 58 I C 1.048 177.208 176.117 0.073 0.000 1.010 58 I CA -0.895 60.450 61.300 0.075 0.000 1.228 58 I CB 1.133 39.173 38.000 0.066 0.000 1.433 58 I HN 0.679 nan 8.210 nan 0.000 0.573 59 D N 2.422 122.851 120.400 0.050 0.000 2.192 59 D HA -0.332 4.308 4.640 -0.000 0.000 0.189 59 D C 1.789 178.110 176.300 0.035 0.000 1.007 59 D CA 2.501 56.523 54.000 0.037 0.000 0.859 59 D CB -0.941 39.877 40.800 0.030 0.000 0.936 59 D HN 0.767 nan 8.370 nan 0.000 0.447 60 S N -0.939 114.787 115.700 0.044 0.000 2.507 60 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 60 S C 1.885 176.512 174.600 0.045 0.000 0.988 60 S CA 0.686 58.912 58.200 0.043 0.000 0.944 60 S CB -0.297 62.934 63.200 0.052 0.000 0.762 60 S HN 0.397 nan 8.310 nan 0.000 0.526 61 Q N 0.270 120.100 119.800 0.050 0.000 2.402 61 Q HA 0.177 4.517 4.340 -0.000 0.000 0.206 61 Q C 1.982 177.967 176.000 -0.024 0.000 0.919 61 Q CA 0.113 55.939 55.803 0.038 0.000 0.923 61 Q CB 0.005 28.796 28.738 0.088 0.000 1.048 61 Q HN 0.312 nan 8.270 nan 0.000 0.515 62 K N 1.828 122.213 120.400 -0.026 0.000 2.044 62 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 62 K C 1.562 178.142 176.600 -0.034 0.000 1.049 62 K CA 1.603 57.861 56.287 -0.047 0.000 0.927 62 K CB 0.081 32.569 32.500 -0.020 0.000 0.713 62 K HN 0.051 nan 8.250 nan 0.000 0.443 63 K N -0.095 120.298 120.400 -0.011 0.000 2.062 63 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 63 K C 2.139 178.738 176.600 -0.002 0.000 1.051 63 K CA 1.031 57.316 56.287 -0.004 0.000 0.941 63 K CB -0.140 32.363 32.500 0.006 0.000 0.719 63 K HN 0.223 nan 8.250 nan 0.000 0.440 64 A N 1.331 124.152 122.820 0.003 0.000 1.969 64 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 64 A C 2.120 179.704 177.584 0.001 0.000 1.169 64 A CA 1.077 53.120 52.037 0.011 0.000 0.635 64 A CB -0.460 18.557 19.000 0.029 0.000 0.810 64 A HN 0.152 nan 8.150 nan 0.000 0.445 65 I N -0.257 120.295 120.570 -0.031 0.000 2.142 65 I HA -0.213 3.957 4.170 -0.000 0.000 0.240 65 I C 2.421 178.525 176.117 -0.021 0.000 1.078 65 I CA 1.300 62.569 61.300 -0.052 0.000 1.343 65 I CB -0.322 37.590 38.000 -0.148 0.000 1.046 65 I HN 0.215 nan 8.210 nan 0.000 0.405 66 E N 0.581 120.769 120.200 -0.020 0.000 2.097 66 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 66 E C 2.179 178.787 176.600 0.014 0.000 1.000 66 E CA 1.272 57.672 56.400 -0.001 0.000 0.804 66 E CB -0.533 29.167 29.700 -0.001 0.000 0.740 66 E HN 0.439 nan 8.360 nan 0.000 0.454 67 R N 0.095 120.603 120.500 0.013 0.000 2.081 67 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 67 R C 2.301 178.618 176.300 0.028 0.000 1.131 67 R CA 1.574 57.686 56.100 0.019 0.000 0.960 67 R CB -0.180 30.130 30.300 0.017 0.000 0.856 67 R HN 0.104 nan 8.270 nan 0.000 0.436 68 M N 1.011 120.629 119.600 0.029 0.000 2.296 68 M HA -0.065 4.415 4.480 -0.000 0.000 0.265 68 M C 1.469 177.805 176.300 0.060 0.000 1.064 68 M CA 1.714 57.038 55.300 0.040 0.000 1.109 68 M CB 0.160 32.783 32.600 0.038 0.000 1.396 68 M HN -0.011 nan 8.290 nan 0.000 0.430 69 K N -0.168 120.268 120.400 0.060 0.000 2.103 69 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 69 K C 1.508 178.175 176.600 0.110 0.000 1.052 69 K CA 1.350 57.694 56.287 0.095 0.000 0.945 69 K CB -0.235 32.309 32.500 0.072 0.000 0.722 69 K HN 0.344 nan 8.250 nan 0.000 0.443 70 D N 0.395 120.835 120.400 0.068 0.000 2.097 70 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 70 D C 1.873 178.199 176.300 0.043 0.000 0.989 70 D CA 1.403 55.432 54.000 0.049 0.000 0.827 70 D CB -0.537 40.281 40.800 0.029 0.000 0.966 70 D HN 0.094 nan 8.370 nan 0.000 0.456 71 T N 1.413 115.995 114.554 0.046 0.000 2.720 71 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 71 T C 2.213 176.951 174.700 0.063 0.000 1.037 71 T CA 0.655 62.780 62.100 0.043 0.000 1.144 71 T CB -0.327 68.564 68.868 0.038 0.000 0.864 71 T HN 0.129 nan 8.240 nan 0.000 0.444 72 L N 0.410 121.696 121.223 0.104 0.000 2.083 72 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 72 L C 2.858 179.806 176.870 0.131 0.000 1.083 72 L CA 1.334 56.269 54.840 0.158 0.000 0.752 72 L CB -0.545 41.648 42.059 0.223 0.000 0.899 72 L HN 0.169 nan 8.230 nan 0.000 0.433 73 R N 0.405 120.927 120.500 0.038 0.000 2.075 73 R HA -0.187 4.153 4.340 -0.000 0.000 0.232 73 R C 2.305 178.518 176.300 -0.145 0.000 1.126 73 R CA 1.552 57.477 56.100 -0.292 0.000 0.963 73 R CB -0.192 29.936 30.300 -0.286 0.000 0.858 73 R HN 0.204 nan 8.270 nan 0.000 0.435 74 I N 0.762 121.299 120.570 -0.056 0.000 2.439 74 I HA -0.151 4.019 4.170 -0.000 0.000 0.251 74 I C 1.582 177.681 176.117 -0.029 0.000 1.139 74 I CA 1.598 62.872 61.300 -0.043 0.000 1.438 74 I CB -0.167 37.818 38.000 -0.025 0.000 1.085 74 I HN 0.129 nan 8.210 nan 0.000 0.427 75 T N -0.206 114.354 114.554 0.009 0.000 2.746 75 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 75 T C 1.712 176.426 174.700 0.024 0.000 1.039 75 T CA 1.991 64.110 62.100 0.030 0.000 1.142 75 T CB -0.597 68.318 68.868 0.077 0.000 0.866 75 T HN 0.469 nan 8.240 nan 0.000 0.444 76 Y N 2.040 122.306 120.300 -0.057 0.000 2.070 76 Y HA -0.107 4.443 4.550 -0.000 0.000 0.280 76 Y C 2.039 177.893 175.900 -0.077 0.000 1.148 76 Y CA 1.180 59.239 58.100 -0.068 0.000 1.125 76 Y CB -0.726 37.655 38.460 -0.132 0.000 0.975 76 Y HN 0.104 nan 8.280 nan 0.000 0.492 77 L N -0.261 120.784 121.223 -0.297 0.000 2.079 77 L HA -0.235 4.104 4.340 -0.000 0.000 0.210 77 L C 2.419 179.137 176.870 -0.254 0.000 1.081 77 L CA 2.095 56.752 54.840 -0.306 0.000 0.752 77 L CB -1.100 40.880 42.059 -0.132 0.000 0.896 77 L HN 0.442 nan 8.230 nan 0.000 0.433 78 T N -4.343 110.109 114.554 -0.170 0.000 3.088 78 T HA -0.004 4.346 4.350 -0.000 0.000 0.259 78 T C 0.676 175.305 174.700 -0.118 0.000 1.122 78 T CA 0.091 62.121 62.100 -0.116 0.000 1.095 78 T CB -0.080 68.749 68.868 -0.065 0.000 0.930 78 T HN 0.415 nan 8.240 nan 0.000 0.508 79 E N 1.078 121.181 120.200 -0.161 0.000 2.416 79 E HA -0.130 4.219 4.350 -0.000 0.000 0.249 79 E C -0.917 175.659 176.600 -0.040 0.000 1.124 79 E CA 0.343 56.669 56.400 -0.122 0.000 0.732 79 E CB -2.333 27.290 29.700 -0.127 0.000 1.286 79 E HN 0.549 nan 8.360 nan 0.000 0.394 80 T N 1.480 116.024 114.554 -0.016 0.000 2.832 80 T HA 0.163 4.513 4.350 -0.000 0.000 0.296 80 T C 0.461 175.187 174.700 0.043 0.000 0.968 80 T CA -0.492 61.613 62.100 0.009 0.000 1.107 80 T CB 1.046 69.921 68.868 0.010 0.000 0.916 80 T HN 0.010 nan 8.240 nan 0.000 0.517 81 K N 3.147 123.568 120.400 0.034 0.000 2.368 81 K HA 0.273 4.593 4.320 -0.000 0.000 0.282 81 K C 0.147 176.773 176.600 0.043 0.000 1.035 81 K CA -0.129 56.187 56.287 0.047 0.000 0.973 81 K CB 0.933 33.448 32.500 0.024 0.000 0.957 81 K HN 0.556 nan 8.250 nan 0.000 0.474 82 I N 2.277 122.884 120.570 0.063 0.000 2.472 82 I HA -0.071 4.099 4.170 -0.000 0.000 0.290 82 I C 1.399 177.495 176.117 -0.036 0.000 1.016 82 I CA 0.001 61.317 61.300 0.026 0.000 1.348 82 I CB 1.057 39.096 38.000 0.065 0.000 1.417 82 I HN 0.662 nan 8.210 nan 0.000 0.521 83 D N 4.920 125.293 120.400 -0.045 0.000 2.429 83 D HA 0.093 4.733 4.640 -0.000 0.000 0.242 83 D C 0.054 176.300 176.300 -0.089 0.000 1.076 83 D CA 1.324 55.290 54.000 -0.057 0.000 0.955 83 D CB 0.519 41.294 40.800 -0.040 0.000 1.076 83 D HN 0.432 nan 8.370 nan 0.000 0.448 84 K N -0.511 119.836 120.400 -0.089 0.000 2.444 84 K HA 0.620 4.940 4.320 -0.000 0.000 0.252 84 K C -0.994 175.519 176.600 -0.145 0.000 0.993 84 K CA -0.786 55.433 56.287 -0.113 0.000 0.847 84 K CB 2.587 35.036 32.500 -0.085 0.000 1.340 84 K HN 0.001 nan 8.250 nan 0.000 0.446 85 L N 0.995 122.105 121.223 -0.189 0.000 2.362 85 L HA 0.445 4.785 4.340 -0.000 0.000 0.275 85 L C -0.883 175.869 176.870 -0.196 0.000 0.998 85 L CA -1.086 53.601 54.840 -0.254 0.000 0.820 85 L CB 2.008 43.767 42.059 -0.500 0.000 1.270 85 L HN 0.730 nan 8.230 nan 0.000 0.415 86 c N 5.453 123.927 118.600 -0.211 0.000 2.239 86 c HA 0.699 5.269 4.570 -0.000 0.000 0.325 86 c C 0.256 174.144 174.090 -0.337 0.000 1.231 86 c CA -0.456 55.732 56.329 -0.235 0.000 1.652 86 c CB -0.262 42.092 42.510 -0.260 0.000 2.284 86 c HN 0.604 nan 8.230 nan 0.000 0.499 87 V N 4.771 124.541 119.914 -0.239 0.000 3.113 87 V HA 0.742 4.862 4.120 -0.000 0.000 0.316 87 V C -0.870 175.114 176.094 -0.183 0.000 1.125 87 V CA -0.885 61.305 62.300 -0.184 0.000 1.026 87 V CB 1.815 33.680 31.823 0.071 0.000 1.080 87 V HN 0.872 nan 8.190 nan 0.000 0.444 88 W N 2.923 124.276 121.300 0.089 0.000 2.335 88 W HA 0.376 5.036 4.660 -0.000 0.000 0.307 88 W C 0.305 176.895 176.519 0.117 0.000 1.117 88 W CA -0.310 57.082 57.345 0.079 0.000 1.228 88 W CB 1.458 30.943 29.460 0.043 0.000 1.240 88 W HN 0.990 nan 8.180 nan 0.000 0.468 89 N N 1.056 119.938 118.700 0.303 0.000 2.314 89 N HA -0.145 4.595 4.740 -0.000 0.000 0.200 89 N C 0.376 175.997 175.510 0.185 0.000 1.135 89 N CA 0.133 53.326 53.050 0.238 0.000 0.835 89 N CB -0.346 38.261 38.487 0.201 0.000 0.989 89 N HN 0.253 nan 8.380 nan 0.000 0.478 90 N N -0.124 118.692 118.700 0.194 0.000 2.251 90 N HA 0.073 4.813 4.740 -0.000 0.000 0.217 90 N C -0.503 175.058 175.510 0.084 0.000 1.124 90 N CA -0.024 53.096 53.050 0.117 0.000 0.843 90 N CB 0.434 38.978 38.487 0.095 0.000 1.024 90 N HN -0.036 nan 8.380 nan 0.000 0.501 91 K N -0.179 120.288 120.400 0.112 0.000 2.444 91 K HA 0.519 4.839 4.320 -0.000 0.000 0.252 91 K C -0.978 175.665 176.600 0.072 0.000 0.993 91 K CA -0.422 55.913 56.287 0.081 0.000 0.847 91 K CB 1.891 34.449 32.500 0.097 0.000 1.340 91 K HN -0.128 nan 8.250 nan 0.000 0.446 92 T N 2.869 117.447 114.554 0.039 0.000 3.031 92 T HA 0.418 4.768 4.350 -0.000 0.000 0.305 92 T C -2.471 172.228 174.700 -0.002 0.000 0.985 92 T CA -1.147 60.961 62.100 0.014 0.000 1.008 92 T CB 1.657 70.528 68.868 0.005 0.000 1.005 92 T HN 0.311 nan 8.240 nan 0.000 0.444 93 P HA 0.272 nan 4.420 nan 0.000 0.274 93 P C -0.277 177.043 177.300 0.034 0.000 1.256 93 P CA -0.612 62.462 63.100 -0.043 0.000 0.795 93 P CB 0.450 32.086 31.700 -0.108 0.000 1.038 94 N N -0.429 118.302 118.700 0.051 0.000 2.447 94 N HA 0.130 4.870 4.740 -0.000 0.000 0.263 94 N C 0.161 175.859 175.510 0.313 0.000 1.226 94 N CA 0.029 53.204 53.050 0.208 0.000 0.906 94 N CB 0.213 38.870 38.487 0.284 0.000 1.060 94 N HN 0.343 nan 8.380 nan 0.000 0.468 95 S N 2.849 118.745 115.700 0.327 0.000 2.562 95 S HA 0.327 4.797 4.470 -0.000 0.000 0.275 95 S C -0.049 174.751 174.600 0.333 0.000 1.281 95 S CA -0.821 57.593 58.200 0.357 0.000 1.045 95 S CB 0.368 63.814 63.200 0.409 0.000 0.962 95 S HN 0.324 nan 8.310 nan 0.000 0.503 96 I N 4.147 124.859 120.570 0.237 0.000 2.441 96 I HA 0.342 4.512 4.170 -0.000 0.000 0.287 96 I C 1.018 177.155 176.117 0.033 0.000 1.049 96 I CA -0.183 61.150 61.300 0.055 0.000 1.381 96 I CB 1.391 39.408 38.000 0.028 0.000 1.409 96 I HN 0.878 nan 8.210 nan 0.000 0.523 97 A N 4.940 127.562 122.820 -0.330 0.000 2.026 97 A HA 0.789 5.109 4.320 -0.000 0.000 0.201 97 A C 0.702 178.110 177.584 -0.294 0.000 1.318 97 A CA 0.662 52.343 52.037 -0.594 0.000 0.857 97 A CB 0.329 18.403 19.000 -1.543 0.000 0.939 97 A HN 0.755 nan 8.150 nan 0.000 0.476 98 A N -1.085 121.583 122.820 -0.252 0.000 2.601 98 A HA 0.697 5.017 4.320 -0.000 0.000 0.291 98 A C -1.429 176.075 177.584 -0.133 0.000 1.075 98 A CA -0.143 51.801 52.037 -0.155 0.000 0.671 98 A CB 0.648 19.558 19.000 -0.150 0.000 1.277 98 A HN 0.799 nan 8.150 nan 0.000 0.417 99 I N 0.576 121.095 120.570 -0.085 0.000 2.841 99 I HA 0.673 4.843 4.170 -0.000 0.000 0.298 99 I C -0.752 175.337 176.117 -0.047 0.000 1.304 99 I CA -0.208 61.050 61.300 -0.070 0.000 1.019 99 I CB 2.327 40.305 38.000 -0.037 0.000 1.282 99 I HN 1.103 nan 8.210 nan 0.000 0.432 100 S N 6.391 122.063 115.700 -0.047 0.000 2.595 100 S HA 0.876 5.346 4.470 -0.000 0.000 0.281 100 S C -0.983 173.602 174.600 -0.025 0.000 1.117 100 S CA -0.852 57.328 58.200 -0.033 0.000 0.873 100 S CB 2.392 65.569 63.200 -0.037 0.000 1.108 100 S HN 0.623 nan 8.310 nan 0.000 0.477 101 M N 1.327 120.917 119.600 -0.015 0.000 2.371 101 M HA 0.514 4.994 4.480 -0.000 0.000 0.287 101 M C -1.202 175.093 176.300 -0.009 0.000 1.149 101 M CA -0.308 54.987 55.300 -0.008 0.000 0.929 101 M CB 2.846 35.447 32.600 0.002 0.000 1.683 101 M HN 0.776 nan 8.290 nan 0.000 0.470 102 K N 2.216 122.611 120.400 -0.009 0.000 2.507 102 K HA 0.471 4.791 4.320 -0.000 0.000 0.252 102 K C -1.538 175.058 176.600 -0.006 0.000 0.943 102 K CA -0.373 55.909 56.287 -0.009 0.000 0.808 102 K CB 1.884 34.377 32.500 -0.012 0.000 1.142 102 K HN 0.887 nan 8.250 nan 0.000 0.426 103 N N 0.000 118.697 118.700 -0.005 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667