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 2qhe_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVVELGKMII QETGXKSPFP SYTSYGcFcG GGERGPPLDA TDRccLAHSc DATA SEQUENCE cYDTLXXXPD cXXXXXSPKT DRYKYKRENG EIIcENXSTS cKKRIcEcDK DATA SEQUENCE AVAVcLRKNL NTYNKKYTYY PNXFWcKGDI EKc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.665 174.600 0.109 0.000 1.055 1 S CA 0.000 58.261 58.200 0.101 0.000 1.107 1 S CB 0.000 63.211 63.200 0.019 0.000 0.593 2 V N 0.142 120.117 119.914 0.102 0.000 2.453 2 V HA -0.108 4.033 4.120 0.034 0.000 0.252 2 V C 2.067 178.207 176.094 0.076 0.000 1.068 2 V CA 1.989 64.357 62.300 0.112 0.000 1.070 2 V CB -1.785 30.093 31.823 0.091 0.000 0.664 2 V HN 0.768 nan 8.190 nan 0.000 0.461 3 V N 0.985 120.915 119.914 0.027 0.000 2.237 3 V HA -0.249 3.892 4.120 0.034 0.000 0.245 3 V C 2.761 178.862 176.094 0.011 0.000 1.046 3 V CA 2.592 64.895 62.300 0.006 0.000 1.007 3 V CB -0.913 30.890 31.823 -0.035 0.000 0.638 3 V HN 0.554 nan 8.190 nan 0.000 0.445 4 E N 0.162 120.328 120.200 -0.058 0.000 2.106 4 E HA -0.186 4.184 4.350 0.034 0.000 0.192 4 E C 1.901 178.581 176.600 0.134 0.000 0.984 4 E CA 0.991 57.384 56.400 -0.012 0.000 0.806 4 E CB -0.494 28.913 29.700 -0.489 0.000 0.750 4 E HN 0.447 nan 8.360 nan 0.000 0.458 5 L N 0.542 121.857 121.223 0.152 0.000 2.017 5 L HA -0.037 4.323 4.340 0.034 0.000 0.208 5 L C 2.101 179.021 176.870 0.085 0.000 1.073 5 L CA 2.415 57.347 54.840 0.153 0.000 0.745 5 L CB -1.079 41.104 42.059 0.205 0.000 0.894 5 L HN 0.170 nan 8.230 nan 0.000 0.432 6 G N -0.847 108.009 108.800 0.094 0.000 2.422 6 G HA2 -0.325 3.655 3.960 0.034 0.000 0.218 6 G HA3 -0.325 3.655 3.960 0.034 0.000 0.218 6 G C 1.717 176.667 174.900 0.084 0.000 1.146 6 G CA 0.847 45.999 45.100 0.087 0.000 0.769 6 G HN 0.470 nan 8.290 nan 0.000 0.547 7 K N -0.322 120.140 120.400 0.103 0.000 2.032 7 K HA -0.034 4.306 4.320 0.034 0.000 0.209 7 K C 2.606 179.291 176.600 0.142 0.000 1.048 7 K CA 1.332 57.698 56.287 0.131 0.000 0.927 7 K CB -0.230 32.379 32.500 0.183 0.000 0.712 7 K HN 0.301 nan 8.250 nan 0.000 0.441 8 M N 0.510 120.181 119.600 0.118 0.000 2.086 8 M HA -0.186 4.315 4.480 0.034 0.000 0.261 8 M C 2.083 178.378 176.300 -0.008 0.000 1.067 8 M CA 1.188 56.500 55.300 0.019 0.000 1.116 8 M CB -0.260 32.272 32.600 -0.113 0.000 1.348 8 M HN 0.164 nan 8.290 nan 0.000 0.407 9 I N 0.592 121.150 120.570 -0.020 0.000 2.163 9 I HA -0.287 3.903 4.170 0.034 0.000 0.243 9 I C 2.374 178.499 176.117 0.013 0.000 1.085 9 I CA 1.872 63.146 61.300 -0.043 0.000 1.347 9 I CB -1.121 36.855 38.000 -0.039 0.000 1.044 9 I HN 0.334 nan 8.210 nan 0.000 0.408 10 I N 0.409 121.006 120.570 0.044 0.000 2.208 10 I HA -0.334 3.856 4.170 0.034 0.000 0.245 10 I C 2.644 178.782 176.117 0.034 0.000 1.097 10 I CA 1.365 62.693 61.300 0.046 0.000 1.363 10 I CB -0.388 37.644 38.000 0.054 0.000 1.051 10 I HN 0.341 nan 8.210 nan 0.000 0.413 11 Q N 0.130 119.955 119.800 0.043 0.000 2.167 11 Q HA -0.178 4.183 4.340 0.034 0.000 0.202 11 Q C 2.032 178.044 176.000 0.019 0.000 0.970 11 Q CA 1.036 56.864 55.803 0.041 0.000 0.855 11 Q CB 0.002 28.786 28.738 0.076 0.000 0.911 11 Q HN 0.470 nan 8.270 nan 0.000 0.438 12 E N -0.311 119.889 120.200 0.001 0.000 2.140 12 E HA -0.065 4.306 4.350 0.034 0.000 0.191 12 E C 1.987 178.576 176.600 -0.019 0.000 0.973 12 E CA 1.676 58.064 56.400 -0.019 0.000 0.829 12 E CB 0.156 29.826 29.700 -0.050 0.000 0.781 12 E HN 0.466 nan 8.360 nan 0.000 0.466 13 T N -2.808 111.739 114.554 -0.010 0.000 2.990 13 T HA 0.407 4.777 4.350 0.034 0.000 0.249 13 T C 1.044 175.737 174.700 -0.012 0.000 1.039 13 T CA 0.543 62.642 62.100 -0.002 0.000 1.036 13 T CB 0.762 69.658 68.868 0.047 0.000 0.994 13 T HN 0.269 nan 8.240 nan 0.000 0.489 17 S N 1.937 117.651 115.700 0.024 0.000 2.554 17 S HA 0.239 4.729 4.470 0.034 0.000 0.278 17 S C -1.898 172.786 174.600 0.140 0.000 1.242 17 S CA -1.328 56.924 58.200 0.087 0.000 1.051 17 S CB 1.359 64.608 63.200 0.081 0.000 0.986 17 S HN 0.372 nan 8.310 nan 0.000 0.502 18 P HA -0.109 nan 4.420 nan 0.000 0.216 18 P C 0.026 177.484 177.300 0.263 0.000 1.154 18 P CA 1.078 64.348 63.100 0.283 0.000 0.865 18 P CB 0.152 31.988 31.700 0.226 0.000 0.789 19 F N 0.688 120.695 119.950 0.094 0.000 2.411 19 F HA 0.398 4.944 4.527 0.030 0.000 0.352 19 F C -1.938 173.894 175.800 0.054 0.000 1.123 19 F CA -2.738 55.309 58.000 0.077 0.000 1.044 19 F CB 1.419 40.468 39.000 0.081 0.000 1.135 19 F HN -0.109 nan 8.300 nan 0.000 0.461 20 P HA 0.139 nan 4.420 nan 0.000 0.274 20 P C 0.568 177.663 177.300 -0.343 0.000 1.352 20 P CA 0.230 62.915 63.100 -0.692 0.000 0.947 20 P CB 0.655 31.851 31.700 -0.840 0.000 1.437 21 S N -0.298 115.249 115.700 -0.255 0.000 2.399 21 S HA -0.105 4.385 4.470 0.034 0.000 0.231 21 S C 0.855 175.249 174.600 -0.344 0.000 1.022 21 S CA 1.306 59.306 58.200 -0.334 0.000 0.983 21 S CB -0.555 62.299 63.200 -0.576 0.000 0.803 21 S HN 0.306 nan 8.310 nan 0.000 0.480 22 Y N -0.123 120.235 120.300 0.098 0.000 2.499 22 Y HA 0.153 4.721 4.550 0.030 0.000 0.253 22 Y C 2.309 178.288 175.900 0.132 0.000 1.105 22 Y CA 0.089 58.263 58.100 0.123 0.000 1.240 22 Y CB -0.637 37.849 38.460 0.044 0.000 1.289 22 Y HN 0.246 nan 8.280 nan 0.000 0.534 23 T N -2.322 112.385 114.554 0.256 0.000 2.977 23 T HA -0.110 4.260 4.350 0.034 0.000 0.271 23 T C 1.300 176.127 174.700 0.211 0.000 1.105 23 T CA 1.420 63.676 62.100 0.260 0.000 1.116 23 T CB -0.331 68.759 68.868 0.371 0.000 0.878 23 T HN 0.281 nan 8.240 nan 0.000 0.509 24 S N -1.503 114.293 115.700 0.159 0.000 3.053 24 S HA 0.273 4.763 4.470 0.034 0.000 0.255 24 S C -0.226 174.434 174.600 0.099 0.000 0.976 24 S CA -0.998 57.275 58.200 0.122 0.000 1.159 24 S CB -0.838 62.435 63.200 0.121 0.000 1.110 24 S HN 0.475 nan 8.310 nan 0.000 0.633 25 Y N 3.425 123.738 120.300 0.022 0.000 2.610 25 Y HA 0.385 4.955 4.550 0.034 0.000 0.332 25 Y C 1.471 177.380 175.900 0.014 0.000 1.201 25 Y CA 1.716 59.819 58.100 0.005 0.000 1.465 25 Y CB -0.082 38.418 38.460 0.067 0.000 1.283 25 Y HN 0.634 nan 8.280 nan 0.000 0.563 26 G N 3.231 111.852 108.800 -0.299 0.000 2.627 26 G HA2 -0.380 3.600 3.960 0.034 0.000 0.312 26 G HA3 -0.380 3.600 3.960 0.034 0.000 0.312 26 G C 0.904 175.754 174.900 -0.083 0.000 1.299 26 G CA 0.357 45.272 45.100 -0.308 0.000 0.989 26 G HN 0.873 nan 8.290 nan 0.000 0.547 27 c N -1.149 117.382 118.600 -0.115 0.000 2.791 27 c HA 0.474 5.065 4.570 0.034 0.000 0.288 27 c C 2.285 176.100 174.090 -0.458 0.000 1.271 27 c CA 1.122 57.296 56.329 -0.258 0.000 1.726 27 c CB -0.945 41.312 42.510 -0.422 0.000 2.145 27 c HN 0.442 nan 8.230 nan 0.000 0.572 28 F N -0.590 119.390 119.950 0.050 0.000 2.727 28 F HA 0.240 4.844 4.527 0.128 0.000 0.302 28 F C 1.323 177.172 175.800 0.082 0.000 1.107 28 F CA -0.315 57.719 58.000 0.057 0.000 1.277 28 F CB -0.436 38.582 39.000 0.031 0.000 1.079 28 F HN 0.001 nan 8.300 nan 0.000 0.594 29 c N 1.523 120.281 118.600 0.264 0.000 2.632 29 c HA 0.464 5.054 4.570 0.034 0.000 0.415 29 c C 1.715 175.921 174.090 0.193 0.000 1.332 29 c CA 0.466 56.934 56.329 0.231 0.000 1.874 29 c CB -0.313 42.379 42.510 0.302 0.000 2.596 29 c HN 0.920 nan 8.230 nan 0.000 0.590 30 G N 2.233 111.142 108.800 0.182 0.000 2.205 30 G HA2 0.252 4.233 3.960 0.034 0.000 0.261 30 G HA3 0.252 4.233 3.960 0.034 0.000 0.261 30 G C 0.474 175.461 174.900 0.145 0.000 0.980 30 G CA 0.150 45.352 45.100 0.170 0.000 0.632 30 G HN 2.342 nan 8.290 nan 0.000 0.533 31 G N -2.129 106.754 108.800 0.139 0.000 2.334 31 G HA2 0.654 4.634 3.960 0.034 0.000 0.566 31 G HA3 0.654 4.634 3.960 0.034 0.000 0.566 31 G C 0.449 175.391 174.900 0.069 0.000 1.413 31 G CA 1.210 46.379 45.100 0.116 0.000 0.993 31 G HN 2.581 nan 8.290 nan 0.000 0.642 32 G N -0.868 107.961 108.800 0.049 0.000 2.435 32 G HA2 0.534 4.514 3.960 0.034 0.000 0.603 32 G HA3 0.534 4.514 3.960 0.034 0.000 0.603 32 G C -0.312 174.583 174.900 -0.009 0.000 1.496 32 G CA 0.619 45.672 45.100 -0.079 0.000 0.896 32 G HN 1.145 nan 8.290 nan 0.000 0.657 33 E N -0.523 119.653 120.200 -0.040 0.000 2.536 33 E HA 0.203 4.573 4.350 0.034 0.000 0.220 33 E C 0.974 177.656 176.600 0.136 0.000 0.876 33 E CA -0.223 56.270 56.400 0.155 0.000 1.190 33 E CB 0.793 30.563 29.700 0.117 0.000 1.191 33 E HN 0.427 nan 8.360 nan 0.000 0.557 34 R N 0.465 120.903 120.500 -0.103 0.000 2.349 34 R HA 0.627 4.987 4.340 0.034 0.000 0.299 34 R C 0.243 176.442 176.300 -0.168 0.000 1.027 34 R CA 0.011 56.080 56.100 -0.052 0.000 0.958 34 R CB 0.990 31.266 30.300 -0.041 0.000 1.047 34 R HN 0.144 nan 8.270 nan 0.000 0.468 35 G N 3.374 112.246 108.800 0.121 0.000 3.135 35 G HA2 0.511 4.491 3.960 0.034 0.000 0.159 35 G HA3 0.511 4.491 3.960 0.034 0.000 0.159 35 G C -2.474 172.492 174.900 0.109 0.000 1.244 35 G CA -0.900 44.328 45.100 0.214 0.000 0.965 35 G HN 0.557 nan 8.290 nan 0.000 0.599 36 P HA 0.342 nan 4.420 nan 0.000 0.276 36 P C -2.780 174.643 177.300 0.205 0.000 1.261 36 P CA -1.235 61.961 63.100 0.160 0.000 0.800 36 P CB 0.749 32.488 31.700 0.065 0.000 1.066 37 P HA 0.178 nan 4.420 nan 0.000 0.271 37 P C 1.003 178.290 177.300 -0.021 0.000 1.218 37 P CA 0.095 63.310 63.100 0.191 0.000 0.780 37 P CB 0.327 32.049 31.700 0.037 0.000 0.901 38 L N 0.811 121.932 121.223 -0.170 0.000 2.156 38 L HA 0.011 4.372 4.340 0.034 0.000 0.208 38 L C 0.787 177.558 176.870 -0.165 0.000 1.095 38 L CA 1.254 55.861 54.840 -0.388 0.000 0.770 38 L CB -0.473 40.940 42.059 -1.077 0.000 0.914 38 L HN 0.556 nan 8.230 nan 0.000 0.439 39 D N -3.605 116.777 120.400 -0.030 0.000 2.970 39 D HA 0.176 4.837 4.640 0.034 0.000 0.344 39 D C 0.459 176.792 176.300 0.055 0.000 1.365 39 D CA 0.029 54.068 54.000 0.065 0.000 0.910 39 D CB 0.732 41.644 40.800 0.187 0.000 1.445 39 D HN -0.196 nan 8.370 nan 0.000 0.532 40 A N -0.309 122.543 122.820 0.054 0.000 1.902 40 A HA -0.078 4.262 4.320 0.034 0.000 0.217 40 A C 1.958 179.542 177.584 -0.000 0.000 1.181 40 A CA 2.607 54.654 52.037 0.017 0.000 0.623 40 A CB -1.332 17.679 19.000 0.017 0.000 0.818 40 A HN 0.590 nan 8.150 nan 0.000 0.443 41 T N -0.259 114.304 114.554 0.015 0.000 2.708 41 T HA -0.153 4.217 4.350 0.034 0.000 0.266 41 T C 1.728 176.397 174.700 -0.050 0.000 1.037 41 T CA 1.723 63.780 62.100 -0.073 0.000 1.146 41 T CB -0.411 68.312 68.868 -0.242 0.000 0.865 41 T HN 0.567 nan 8.240 nan 0.000 0.435 42 D N 0.655 121.107 120.400 0.087 0.000 2.178 42 D HA -0.051 4.609 4.640 0.034 0.000 0.201 42 D C 2.314 178.650 176.300 0.060 0.000 0.980 42 D CA 0.880 54.984 54.000 0.174 0.000 0.842 42 D CB -0.016 40.911 40.800 0.212 0.000 0.948 42 D HN 0.297 nan 8.370 nan 0.000 0.472 43 R N -0.631 119.854 120.500 -0.026 0.000 2.115 43 R HA -0.004 4.356 4.340 0.034 0.000 0.226 43 R C 2.523 178.750 176.300 -0.122 0.000 1.100 43 R CA 0.841 56.868 56.100 -0.121 0.000 0.980 43 R CB -0.486 29.756 30.300 -0.098 0.000 0.875 43 R HN 0.282 nan 8.270 nan 0.000 0.445 44 c N -0.020 118.524 118.600 -0.093 0.000 2.425 44 c HA -0.130 4.461 4.570 0.034 0.000 0.277 44 c C 2.888 176.917 174.090 -0.102 0.000 1.280 44 c CA 0.305 56.565 56.329 -0.115 0.000 1.744 44 c CB -0.764 41.654 42.510 -0.154 0.000 1.989 44 c HN 0.607 nan 8.230 nan 0.000 0.491 45 c N -0.005 118.558 118.600 -0.062 0.000 2.457 45 c HA -0.060 4.530 4.570 0.034 0.000 0.278 45 c C 2.563 176.669 174.090 0.027 0.000 1.309 45 c CA 0.922 57.260 56.329 0.014 0.000 1.735 45 c CB -1.534 41.042 42.510 0.109 0.000 1.992 45 c HN 0.681 nan 8.230 nan 0.000 0.493 46 L N 2.341 123.505 121.223 -0.098 0.000 2.012 46 L HA -0.061 4.299 4.340 0.034 0.000 0.210 46 L C 2.520 179.283 176.870 -0.178 0.000 1.073 46 L CA 2.561 57.213 54.840 -0.313 0.000 0.748 46 L CB -0.960 40.638 42.059 -0.768 0.000 0.891 46 L HN 0.238 nan 8.230 nan 0.000 0.431 47 A N -1.510 121.224 122.820 -0.143 0.000 1.972 47 A HA -0.281 4.060 4.320 0.034 0.000 0.219 47 A C 2.265 179.811 177.584 -0.063 0.000 1.169 47 A CA 1.730 53.708 52.037 -0.098 0.000 0.635 47 A CB -1.049 17.899 19.000 -0.087 0.000 0.810 47 A HN 0.748 nan 8.150 nan 0.000 0.446 48 H N 0.000 118.959 119.070 -0.185 0.000 2.357 48 H HA -0.012 4.563 4.556 0.031 0.000 0.301 48 H C 2.282 177.410 175.328 -0.334 0.000 1.082 48 H CA 1.915 57.793 56.048 -0.284 0.000 1.342 48 H CB -0.108 29.460 29.762 -0.324 0.000 1.389 48 H HN 0.391 nan 8.280 nan 0.000 0.511 49 S N -1.074 114.505 115.700 -0.202 0.000 2.383 49 S HA -0.177 4.314 4.470 0.034 0.000 0.227 49 S C 2.489 177.050 174.600 -0.064 0.000 1.026 49 S CA 0.930 59.043 58.200 -0.144 0.000 0.981 49 S CB -0.753 62.467 63.200 0.034 0.000 0.818 49 S HN 0.691 nan 8.310 nan 0.000 0.472 50 c N 0.603 119.166 118.600 -0.061 0.000 2.425 50 c HA -0.075 4.515 4.570 0.034 0.000 0.277 50 c C 2.961 177.036 174.090 -0.027 0.000 1.280 50 c CA 0.683 56.992 56.329 -0.034 0.000 1.744 50 c CB -1.571 40.907 42.510 -0.053 0.000 1.989 50 c HN 0.724 nan 8.230 nan 0.000 0.491 51 c N -0.078 118.485 118.600 -0.062 0.000 2.436 51 c HA -0.057 4.534 4.570 0.034 0.000 0.277 51 c C 2.536 176.669 174.090 0.073 0.000 1.241 51 c CA 1.184 57.499 56.329 -0.023 0.000 1.721 51 c CB -1.712 40.764 42.510 -0.058 0.000 2.043 51 c HN 0.705 nan 8.230 nan 0.000 0.472 52 Y N 1.197 121.391 120.300 -0.177 0.000 2.256 52 Y HA -0.126 4.445 4.550 0.035 0.000 0.288 52 Y C 2.193 178.046 175.900 -0.078 0.000 1.155 52 Y CA 1.780 59.791 58.100 -0.148 0.000 1.203 52 Y CB -1.128 37.220 38.460 -0.186 0.000 0.980 52 Y HN 0.420 nan 8.280 nan 0.000 0.530 53 D N -1.139 119.323 120.400 0.103 0.000 2.310 53 D HA -0.090 4.570 4.640 0.034 0.000 0.212 53 D C 1.832 178.149 176.300 0.028 0.000 0.965 53 D CA 1.485 55.517 54.000 0.055 0.000 0.879 53 D CB -0.308 40.517 40.800 0.043 0.000 0.921 53 D HN 0.413 nan 8.370 nan 0.000 0.510 54 T N -2.270 112.299 114.554 0.024 0.000 3.188 54 T HA 0.233 4.604 4.350 0.034 0.000 0.250 54 T C 0.484 175.183 174.700 -0.001 0.000 1.077 54 T CA -0.308 61.796 62.100 0.008 0.000 0.967 54 T CB 0.172 69.042 68.868 0.004 0.000 1.006 54 T HN -0.200 nan 8.240 nan 0.000 0.552 60 D N 0.728 121.114 120.400 -0.024 0.000 2.328 60 D HA 0.113 4.774 4.640 0.034 0.000 0.226 60 D C 0.325 176.607 176.300 -0.029 0.000 1.066 60 D CA -0.014 53.973 54.000 -0.022 0.000 0.861 60 D CB 0.016 40.806 40.800 -0.017 0.000 0.912 60 D HN 0.157 nan 8.370 nan 0.000 0.521 68 P HA -0.174 nan 4.420 nan 0.000 0.218 68 P C 0.993 178.141 177.300 -0.252 0.000 1.154 68 P CA 1.491 64.293 63.100 -0.497 0.000 0.872 68 P CB 0.138 31.056 31.700 -1.304 0.000 0.790 69 K N -1.729 118.588 120.400 -0.138 0.000 2.365 69 K HA 0.043 4.384 4.320 0.034 0.000 0.197 69 K C 1.535 178.150 176.600 0.025 0.000 1.042 69 K CA 1.595 57.891 56.287 0.014 0.000 0.987 69 K CB -0.228 32.306 32.500 0.056 0.000 0.779 69 K HN 0.335 nan 8.250 nan 0.000 0.484 70 T N -2.506 112.048 114.554 -0.000 0.000 2.959 70 T HA 0.092 4.463 4.350 0.034 0.000 0.254 70 T C 0.291 175.000 174.700 0.014 0.000 1.003 70 T CA -0.426 61.679 62.100 0.008 0.000 0.950 70 T CB 0.230 69.099 68.868 0.001 0.000 1.090 70 T HN -0.173 nan 8.240 nan 0.000 0.503 71 D N 3.125 123.539 120.400 0.022 0.000 2.325 71 D HA 0.266 4.926 4.640 0.034 0.000 0.251 71 D C 0.254 176.614 176.300 0.099 0.000 1.196 71 D CA -0.173 53.856 54.000 0.049 0.000 0.866 71 D CB 0.943 41.769 40.800 0.044 0.000 1.101 71 D HN 0.154 nan 8.370 nan 0.000 0.476 72 R N 1.971 122.502 120.500 0.053 0.000 2.637 72 R HA 0.372 4.733 4.340 0.034 0.000 0.269 72 R C -0.046 176.319 176.300 0.109 0.000 1.089 72 R CA -0.260 55.835 56.100 -0.007 0.000 1.177 72 R CB 0.309 30.585 30.300 -0.039 0.000 1.091 72 R HN 0.532 nan 8.270 nan 0.000 0.540 73 Y N -2.865 117.469 120.300 0.057 0.000 2.677 73 Y HA 0.454 5.024 4.550 0.033 0.000 0.334 73 Y C -1.255 174.701 175.900 0.093 0.000 1.196 73 Y CA -1.551 56.590 58.100 0.068 0.000 1.059 73 Y CB 0.972 39.476 38.460 0.074 0.000 1.315 73 Y HN 0.510 nan 8.280 nan 0.000 0.455 74 K N 1.173 121.765 120.400 0.320 0.000 2.203 74 K HA 0.776 5.116 4.320 0.034 0.000 0.251 74 K C -1.740 175.076 176.600 0.360 0.000 0.944 74 K CA -0.727 55.683 56.287 0.206 0.000 0.829 74 K CB 2.562 35.119 32.500 0.095 0.000 1.125 74 K HN 0.925 nan 8.250 nan 0.000 0.430 75 Y N -0.888 119.497 120.300 0.142 0.000 2.624 75 Y HA 0.509 5.081 4.550 0.035 0.000 0.334 75 Y C -1.799 174.144 175.900 0.072 0.000 1.155 75 Y CA -1.161 57.016 58.100 0.129 0.000 1.046 75 Y CB 1.556 40.135 38.460 0.199 0.000 1.316 75 Y HN 0.861 nan 8.280 nan 0.000 0.457 76 K N 1.570 122.101 120.400 0.219 0.000 2.399 76 K HA 0.739 5.080 4.320 0.034 0.000 0.260 76 K C -1.605 175.129 176.600 0.223 0.000 1.049 76 K CA -1.385 54.947 56.287 0.075 0.000 0.890 76 K CB 2.637 35.160 32.500 0.038 0.000 1.430 76 K HN 0.834 nan 8.250 nan 0.000 0.459 77 R N 1.319 121.893 120.500 0.124 0.000 2.468 77 R HA 0.128 4.488 4.340 0.034 0.000 0.302 77 R C -1.424 174.917 176.300 0.068 0.000 1.041 77 R CA -0.389 55.785 56.100 0.124 0.000 0.899 77 R CB 1.276 31.653 30.300 0.128 0.000 1.167 77 R HN 0.866 nan 8.270 nan 0.000 0.483 78 E N 3.327 123.562 120.200 0.059 0.000 2.158 78 E HA 0.263 4.633 4.350 0.034 0.000 0.271 78 E C -0.734 175.884 176.600 0.030 0.000 0.911 78 E CA -0.921 55.501 56.400 0.037 0.000 0.767 78 E CB 1.111 30.831 29.700 0.033 0.000 1.120 78 E HN 0.637 nan 8.360 nan 0.000 0.405 79 N N 2.512 121.226 118.700 0.023 0.000 2.735 79 N HA -0.240 4.521 4.740 0.034 0.000 0.248 79 N C 0.811 176.332 175.510 0.019 0.000 1.083 79 N CA 1.258 54.318 53.050 0.017 0.000 0.703 79 N CB -1.258 37.237 38.487 0.014 0.000 1.005 79 N HN 1.072 nan 8.380 nan 0.000 0.550 80 G N -0.942 107.873 108.800 0.025 0.000 2.267 80 G HA2 -0.411 3.569 3.960 0.034 0.000 0.257 80 G HA3 -0.411 3.569 3.960 0.034 0.000 0.257 80 G C -0.042 174.876 174.900 0.029 0.000 0.998 80 G CA 0.701 45.816 45.100 0.025 0.000 0.620 80 G HN 0.744 nan 8.290 nan 0.000 0.529 81 E N 0.766 120.983 120.200 0.029 0.000 2.313 81 E HA 0.499 4.870 4.350 0.034 0.000 0.272 81 E C 0.422 177.050 176.600 0.046 0.000 1.038 81 E CA -1.061 55.353 56.400 0.024 0.000 0.863 81 E CB 0.342 30.050 29.700 0.014 0.000 1.060 81 E HN 0.094 nan 8.360 nan 0.000 0.402 82 I N 5.078 125.664 120.570 0.025 0.000 2.517 82 I HA 0.052 4.243 4.170 0.034 0.000 0.285 82 I C -0.111 176.032 176.117 0.043 0.000 1.106 82 I CA -0.011 61.308 61.300 0.032 0.000 1.402 82 I CB 0.036 37.972 38.000 -0.106 0.000 1.399 82 I HN 0.501 nan 8.210 nan 0.000 0.535 83 I N 6.733 127.378 120.570 0.124 0.000 2.382 83 I HA 0.182 4.372 4.170 0.034 0.000 0.285 83 I C -0.026 176.180 176.117 0.149 0.000 1.007 83 I CA -0.464 60.896 61.300 0.100 0.000 1.142 83 I CB 1.284 39.336 38.000 0.087 0.000 1.289 83 I HN 0.443 nan 8.210 nan 0.000 0.453 84 c N 5.933 124.585 118.600 0.087 0.000 2.624 84 c HA 0.107 4.698 4.570 0.034 0.000 0.397 84 c C 1.805 175.952 174.090 0.096 0.000 1.331 84 c CA -0.390 56.000 56.329 0.101 0.000 1.716 84 c CB -0.655 41.851 42.510 -0.008 0.000 2.452 84 c HN 0.745 nan 8.230 nan 0.000 0.586 85 E N 1.334 121.615 120.200 0.135 0.000 2.442 85 E HA -0.024 4.347 4.350 0.034 0.000 0.195 85 E C 0.793 177.436 176.600 0.071 0.000 1.030 85 E CA 0.207 56.663 56.400 0.093 0.000 0.869 85 E CB 0.190 29.946 29.700 0.094 0.000 0.857 85 E HN 0.667 nan 8.360 nan 0.000 0.505 89 T N 3.335 117.898 114.554 0.016 0.000 2.822 89 T HA 0.243 4.613 4.350 0.034 0.000 0.288 89 T C 1.187 175.890 174.700 0.005 0.000 0.991 89 T CA 1.049 63.158 62.100 0.014 0.000 1.176 89 T CB 0.889 69.771 68.868 0.025 0.000 0.951 89 T HN 0.481 nan 8.240 nan 0.000 0.526 90 S N 2.175 117.874 115.700 -0.001 0.000 2.460 90 S HA -0.234 4.256 4.470 0.034 0.000 0.241 90 S C 2.385 176.973 174.600 -0.020 0.000 1.051 90 S CA 2.005 60.199 58.200 -0.011 0.000 1.223 90 S CB -0.617 62.577 63.200 -0.010 0.000 1.160 90 S HN 0.935 nan 8.310 nan 0.000 0.424 91 c N 1.540 120.129 118.600 -0.018 0.000 2.398 91 c HA -0.092 4.499 4.570 0.034 0.000 0.276 91 c C 2.661 176.731 174.090 -0.033 0.000 1.222 91 c CA 1.245 57.556 56.329 -0.029 0.000 1.746 91 c CB -1.401 41.096 42.510 -0.021 0.000 2.039 91 c HN 0.663 nan 8.230 nan 0.000 0.470 92 K N 0.614 121.016 120.400 0.002 0.000 2.063 92 K HA -0.214 4.127 4.320 0.034 0.000 0.208 92 K C 2.112 178.662 176.600 -0.083 0.000 1.048 92 K CA 1.681 57.987 56.287 0.032 0.000 0.928 92 K CB -0.205 32.355 32.500 0.101 0.000 0.713 92 K HN 0.288 nan 8.250 nan 0.000 0.442 93 K N 1.405 121.768 120.400 -0.062 0.000 2.057 93 K HA -0.065 4.276 4.320 0.034 0.000 0.206 93 K C 1.923 178.441 176.600 -0.136 0.000 1.050 93 K CA 1.354 57.587 56.287 -0.090 0.000 0.935 93 K CB -0.003 32.473 32.500 -0.039 0.000 0.715 93 K HN 0.019 nan 8.250 nan 0.000 0.439 94 R N 0.063 120.502 120.500 -0.103 0.000 2.070 94 R HA -0.045 4.315 4.340 0.034 0.000 0.233 94 R C 2.426 178.654 176.300 -0.121 0.000 1.137 94 R CA 1.901 57.946 56.100 -0.091 0.000 0.945 94 R CB -0.601 29.663 30.300 -0.060 0.000 0.845 94 R HN 0.239 nan 8.270 nan 0.000 0.430 95 I N 0.292 120.765 120.570 -0.161 0.000 2.208 95 I HA -0.386 3.805 4.170 0.034 0.000 0.245 95 I C 2.869 178.802 176.117 -0.308 0.000 1.097 95 I CA 1.066 62.267 61.300 -0.165 0.000 1.363 95 I CB -0.441 37.468 38.000 -0.151 0.000 1.051 95 I HN 0.350 nan 8.210 nan 0.000 0.413 96 c N 1.198 119.373 118.600 -0.709 0.000 2.429 96 c HA -0.150 4.441 4.570 0.034 0.000 0.277 96 c C 2.810 176.702 174.090 -0.330 0.000 1.262 96 c CA 1.119 56.902 56.329 -0.910 0.000 1.733 96 c CB -0.943 41.018 42.510 -0.915 0.000 2.010 96 c HN 0.442 nan 8.230 nan 0.000 0.483 97 E N -0.193 119.883 120.200 -0.207 0.000 2.150 97 E HA -0.145 4.225 4.350 0.034 0.000 0.193 97 E C 2.273 178.843 176.600 -0.051 0.000 0.985 97 E CA 1.377 57.713 56.400 -0.107 0.000 0.814 97 E CB -0.674 28.980 29.700 -0.076 0.000 0.752 97 E HN 0.761 nan 8.360 nan 0.000 0.466 98 c N 1.246 119.844 118.600 -0.004 0.000 2.440 98 c HA -0.100 4.491 4.570 0.034 0.000 0.278 98 c C 2.183 176.381 174.090 0.180 0.000 1.295 98 c CA 0.543 56.928 56.329 0.093 0.000 1.738 98 c CB -0.635 41.983 42.510 0.179 0.000 1.987 98 c HN 0.380 nan 8.230 nan 0.000 0.492 99 D N 0.560 121.062 120.400 0.170 0.000 2.123 99 D HA -0.107 4.553 4.640 0.034 0.000 0.200 99 D C 2.147 178.413 176.300 -0.056 0.000 0.976 99 D CA 0.908 54.986 54.000 0.129 0.000 0.831 99 D CB -0.496 40.423 40.800 0.197 0.000 0.974 99 D HN 0.518 nan 8.370 nan 0.000 0.469 100 K N 0.924 121.269 120.400 -0.091 0.000 2.063 100 K HA -0.133 4.207 4.320 0.034 0.000 0.208 100 K C 1.982 178.517 176.600 -0.107 0.000 1.048 100 K CA 1.376 57.584 56.287 -0.132 0.000 0.928 100 K CB -0.043 32.377 32.500 -0.132 0.000 0.713 100 K HN 0.024 nan 8.250 nan 0.000 0.442 101 A N 0.801 123.576 122.820 -0.075 0.000 1.902 101 A HA -0.133 4.208 4.320 0.034 0.000 0.217 101 A C 2.244 179.763 177.584 -0.108 0.000 1.181 101 A CA 1.740 53.734 52.037 -0.070 0.000 0.623 101 A CB -0.792 18.186 19.000 -0.037 0.000 0.818 101 A HN 0.269 nan 8.150 nan 0.000 0.443 102 V N -0.449 119.376 119.914 -0.149 0.000 2.453 102 V HA -0.050 4.090 4.120 0.034 0.000 0.247 102 V C 2.752 178.672 176.094 -0.290 0.000 1.048 102 V CA 1.980 64.115 62.300 -0.275 0.000 1.049 102 V CB -0.636 30.832 31.823 -0.593 0.000 0.672 102 V HN 0.601 nan 8.190 nan 0.000 0.457 103 A N -0.341 122.329 122.820 -0.249 0.000 1.865 103 A HA -0.164 4.177 4.320 0.034 0.000 0.217 103 A C 2.325 179.808 177.584 -0.170 0.000 1.191 103 A CA 2.346 54.253 52.037 -0.217 0.000 0.623 103 A CB -0.891 18.011 19.000 -0.165 0.000 0.826 103 A HN 0.425 nan 8.150 nan 0.000 0.444 104 V N -1.100 118.733 119.914 -0.133 0.000 2.427 104 V HA -0.279 3.862 4.120 0.034 0.000 0.248 104 V C 2.669 178.704 176.094 -0.100 0.000 1.051 104 V CA 1.796 64.037 62.300 -0.099 0.000 1.048 104 V CB -1.056 30.721 31.823 -0.078 0.000 0.666 104 V HN 0.815 nan 8.190 nan 0.000 0.456 105 c N -0.082 118.446 118.600 -0.120 0.000 2.432 105 c HA -0.134 4.457 4.570 0.034 0.000 0.277 105 c C 2.621 176.638 174.090 -0.121 0.000 1.249 105 c CA 1.090 57.352 56.329 -0.111 0.000 1.725 105 c CB -1.091 41.346 42.510 -0.123 0.000 2.028 105 c HN 0.569 nan 8.230 nan 0.000 0.477 106 L N 0.519 121.631 121.223 -0.185 0.000 2.079 106 L HA -0.152 4.208 4.340 0.034 0.000 0.210 106 L C 2.969 179.783 176.870 -0.094 0.000 1.081 106 L CA 1.901 56.621 54.840 -0.200 0.000 0.752 106 L CB -0.852 40.947 42.059 -0.433 0.000 0.896 106 L HN 0.434 nan 8.230 nan 0.000 0.433 107 R N 0.432 120.878 120.500 -0.091 0.000 2.070 107 R HA -0.154 4.206 4.340 0.034 0.000 0.233 107 R C 2.317 178.599 176.300 -0.029 0.000 1.137 107 R CA 1.206 57.277 56.100 -0.048 0.000 0.945 107 R CB 0.008 30.278 30.300 -0.051 0.000 0.845 107 R HN 0.126 nan 8.270 nan 0.000 0.430 108 K N 0.562 120.940 120.400 -0.038 0.000 2.211 108 K HA -0.097 4.244 4.320 0.034 0.000 0.204 108 K C 1.016 177.610 176.600 -0.011 0.000 1.047 108 K CA 1.086 57.358 56.287 -0.025 0.000 0.935 108 K CB -0.162 32.318 32.500 -0.033 0.000 0.728 108 K HN 0.374 nan 8.250 nan 0.000 0.452 109 N N 0.583 119.277 118.700 -0.009 0.000 2.234 109 N HA -0.015 4.745 4.740 0.034 0.000 0.227 109 N C 1.190 176.732 175.510 0.055 0.000 1.151 109 N CA -0.063 52.997 53.050 0.016 0.000 0.865 109 N CB 0.426 38.915 38.487 0.004 0.000 1.066 109 N HN -0.014 nan 8.380 nan 0.000 0.515 110 L N 1.643 122.896 121.223 0.048 0.000 2.127 110 L HA -0.095 4.266 4.340 0.034 0.000 0.211 110 L C 1.719 178.646 176.870 0.095 0.000 1.089 110 L CA 1.519 56.406 54.840 0.077 0.000 0.757 110 L CB -0.802 41.274 42.059 0.027 0.000 0.899 110 L HN 0.084 nan 8.230 nan 0.000 0.434 111 N N -1.431 117.308 118.700 0.065 0.000 2.520 111 N HA -0.132 4.629 4.740 0.034 0.000 0.185 111 N C 1.183 176.744 175.510 0.085 0.000 1.068 111 N CA 1.313 54.401 53.050 0.062 0.000 0.911 111 N CB 0.039 38.549 38.487 0.038 0.000 0.961 111 N HN 0.570 nan 8.380 nan 0.000 0.446 112 T N -4.235 110.386 114.554 0.110 0.000 3.085 112 T HA 0.087 4.457 4.350 0.034 0.000 0.264 112 T C 0.343 175.148 174.700 0.176 0.000 1.019 112 T CA -0.599 61.571 62.100 0.117 0.000 0.910 112 T CB -0.770 68.155 68.868 0.096 0.000 1.059 112 T HN 0.157 nan 8.240 nan 0.000 0.542 113 Y N 3.360 123.709 120.300 0.081 0.000 2.805 113 Y HA 0.264 4.838 4.550 0.040 0.000 0.331 113 Y C 0.112 176.098 175.900 0.143 0.000 1.241 113 Y CA -0.208 57.968 58.100 0.126 0.000 1.546 113 Y CB 0.233 38.718 38.460 0.041 0.000 1.248 113 Y HN 0.151 nan 8.280 nan 0.000 0.559 114 N N 5.820 124.446 118.700 -0.123 0.000 2.446 114 N HA 0.151 4.911 4.740 0.034 0.000 0.265 114 N C 0.117 175.411 175.510 -0.360 0.000 0.975 114 N CA -0.438 52.465 53.050 -0.244 0.000 0.928 114 N CB 1.332 39.486 38.487 -0.555 0.000 1.160 114 N HN 0.765 nan 8.380 nan 0.000 0.495 115 K N 1.688 122.010 120.400 -0.129 0.000 2.280 115 K HA -0.036 4.305 4.320 0.034 0.000 0.202 115 K C 0.941 177.461 176.600 -0.133 0.000 1.047 115 K CA 0.769 57.028 56.287 -0.047 0.000 0.942 115 K CB 0.334 32.870 32.500 0.060 0.000 0.739 115 K HN 0.363 nan 8.250 nan 0.000 0.457 116 K N -0.012 120.242 120.400 -0.243 0.000 2.439 116 K HA -0.064 4.277 4.320 0.034 0.000 0.197 116 K C 1.096 177.626 176.600 -0.117 0.000 1.041 116 K CA 0.996 57.172 56.287 -0.185 0.000 0.970 116 K CB 0.153 32.506 32.500 -0.246 0.000 0.773 116 K HN 0.231 nan 8.250 nan 0.000 0.479 117 Y N 0.170 120.258 120.300 -0.354 0.000 2.449 117 Y HA 0.086 4.667 4.550 0.051 0.000 0.254 117 Y C 2.062 177.490 175.900 -0.788 0.000 1.140 117 Y CA -0.190 57.532 58.100 -0.630 0.000 1.272 117 Y CB -0.436 37.349 38.460 -1.125 0.000 1.114 117 Y HN -0.063 nan 8.280 nan 0.000 0.525 118 T N -0.479 113.804 114.554 -0.451 0.000 2.685 118 T HA -0.257 4.114 4.350 0.034 0.000 0.268 118 T C 0.530 174.926 174.700 -0.506 0.000 1.034 118 T CA 1.909 63.745 62.100 -0.440 0.000 1.149 118 T CB -0.462 68.118 68.868 -0.479 0.000 0.860 118 T HN 0.318 nan 8.240 nan 0.000 0.449 119 Y N -0.469 119.794 120.300 -0.062 0.000 2.736 119 Y HA 0.408 4.975 4.550 0.029 0.000 0.293 119 Y C -0.076 175.757 175.900 -0.111 0.000 1.062 119 Y CA -1.859 56.201 58.100 -0.066 0.000 1.247 119 Y CB -0.483 37.930 38.460 -0.078 0.000 1.200 119 Y HN 0.154 nan 8.280 nan 0.000 0.552 120 Y N 3.676 123.899 120.300 -0.128 0.000 2.729 120 Y HA 0.136 4.679 4.550 -0.012 0.000 0.331 120 Y C -2.205 173.496 175.900 -0.332 0.000 1.208 120 Y CA -2.800 55.183 58.100 -0.194 0.000 1.521 120 Y CB 0.496 38.845 38.460 -0.185 0.000 1.233 120 Y HN 0.122 nan 8.280 nan 0.000 0.539 121 P HA -0.039 nan 4.420 nan 0.000 0.264 121 P C -0.572 176.176 177.300 -0.922 0.000 1.193 121 P CA 0.274 62.610 63.100 -1.272 0.000 0.763 121 P CB 0.476 30.701 31.700 -2.457 0.000 0.810 125 W N 2.004 123.067 121.300 -0.394 0.000 3.278 125 W HA 0.505 5.147 4.660 -0.029 0.000 0.308 125 W C -0.062 176.440 176.519 -0.028 0.000 1.253 125 W CA -1.023 56.159 57.345 -0.271 0.000 1.759 125 W CB -0.040 29.022 29.460 -0.664 0.000 1.093 125 W HN 0.009 nan 8.180 nan 0.000 0.648 126 c N 1.541 120.255 118.600 0.190 0.000 2.203 126 c HA 0.306 4.897 4.570 0.034 0.000 0.325 126 c C 1.122 175.260 174.090 0.080 0.000 1.156 126 c CA -0.567 55.837 56.329 0.124 0.000 1.597 126 c CB -0.713 41.800 42.510 0.005 0.000 2.148 126 c HN 0.154 nan 8.230 nan 0.000 0.472 127 K N 1.317 121.765 120.400 0.080 0.000 2.564 127 K HA 0.233 4.574 4.320 0.034 0.000 0.205 127 K C 1.142 177.772 176.600 0.050 0.000 1.053 127 K CA -0.198 56.128 56.287 0.065 0.000 1.072 127 K CB 1.032 33.573 32.500 0.069 0.000 0.822 127 K HN 0.815 nan 8.250 nan 0.000 0.497 128 G N 0.508 109.339 108.800 0.051 0.000 2.582 128 G HA2 0.074 4.055 3.960 0.034 0.000 0.232 128 G HA3 0.074 4.055 3.960 0.034 0.000 0.232 128 G C -0.180 174.755 174.900 0.059 0.000 1.458 128 G CA -0.406 44.726 45.100 0.053 0.000 1.062 128 G HN 0.020 nan 8.290 nan 0.000 0.566 129 D N -0.312 120.129 120.400 0.068 0.000 2.423 129 D HA 0.316 4.977 4.640 0.034 0.000 0.255 129 D C 0.274 176.636 176.300 0.102 0.000 1.174 129 D CA -0.147 53.894 54.000 0.069 0.000 1.008 129 D CB 1.253 42.086 40.800 0.055 0.000 1.101 129 D HN 0.322 nan 8.370 nan 0.000 0.516 130 I N -1.390 119.235 120.570 0.093 0.000 2.371 130 I HA 0.131 4.322 4.170 0.034 0.000 0.290 130 I C 1.065 177.251 176.117 0.115 0.000 1.028 130 I CA -0.133 61.241 61.300 0.124 0.000 1.345 130 I CB 0.691 38.745 38.000 0.091 0.000 1.407 130 I HN 0.076 nan 8.210 nan 0.000 0.501 131 E N 4.191 124.485 120.200 0.156 0.000 2.208 131 E HA -0.195 4.175 4.350 0.034 0.000 0.193 131 E C 1.382 177.983 176.600 0.001 0.000 0.988 131 E CA 0.966 57.391 56.400 0.042 0.000 0.828 131 E CB -0.189 29.453 29.700 -0.098 0.000 0.763 131 E HN 0.897 nan 8.360 nan 0.000 0.478 132 K N -1.390 119.030 120.400 0.033 0.000 6.796 132 K HA -0.259 4.081 4.320 0.034 0.000 0.469 132 K C 0.123 176.711 176.600 -0.020 0.000 0.368 132 K CA 1.765 58.061 56.287 0.015 0.000 1.945 132 K CB -1.050 31.455 32.500 0.009 0.000 0.693 132 K HN 0.311 nan 8.250 nan 0.000 0.773 133 c N 0.000 118.565 118.600 -0.058 0.000 2.653 133 c HA 0.000 4.591 4.570 0.034 0.000 0.325 133 c CA 0.000 56.279 56.329 -0.084 0.000 1.963 133 c CB 0.000 42.479 42.510 -0.051 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568