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 3kxb_1_H DATA FIRST_RESID 27 DATA SEQUENCE RKTRKESYAI YVYKVLKQVH PDTGISSKAM SIMNSFVNDV FERIAGEASR DATA SEQUENCE LAHYNKRSTI TSREIQTAVR LLLPGELAKH AVSEGTKAVT KYTSA 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 27 R HA 0.000 nan 4.340 nan 0.000 0.208 27 R C 0.000 176.296 176.300 -0.007 0.000 0.893 27 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 27 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 28 K N 1.109 121.505 120.400 -0.008 0.000 2.831 28 K HA 0.229 4.549 4.320 -0.000 0.000 0.251 28 K C -0.390 176.204 176.600 -0.010 0.000 1.221 28 K CA 1.067 57.349 56.287 -0.009 0.000 0.976 28 K CB 0.518 33.012 32.500 -0.010 0.000 1.745 28 K HN 0.948 nan 8.250 nan 0.000 0.414 29 T N 0.109 114.657 114.554 -0.010 0.000 3.886 29 T HA -0.206 4.144 4.350 -0.000 0.000 0.371 29 T C -0.739 173.954 174.700 -0.013 0.000 0.760 29 T CA 1.192 63.285 62.100 -0.011 0.000 1.966 29 T CB -2.438 66.425 68.868 -0.008 0.000 1.793 29 T HN 0.553 nan 8.240 nan 0.000 0.798 30 R N -1.017 119.473 120.500 -0.016 0.000 2.828 30 R HA 0.870 5.210 4.340 -0.000 0.000 0.264 30 R C -0.559 175.725 176.300 -0.026 0.000 1.022 30 R CA -1.389 54.699 56.100 -0.020 0.000 1.021 30 R CB 1.456 31.744 30.300 -0.020 0.000 1.163 30 R HN 0.172 nan 8.270 nan 0.000 0.494 31 K N 1.433 121.815 120.400 -0.030 0.000 2.690 31 K HA 0.163 4.483 4.320 -0.000 0.000 0.243 31 K C -1.084 175.487 176.600 -0.048 0.000 0.982 31 K CA -0.295 55.972 56.287 -0.035 0.000 0.955 31 K CB 1.681 34.167 32.500 -0.023 0.000 1.185 31 K HN 0.714 nan 8.250 nan 0.000 0.467 32 E N 0.817 120.973 120.200 -0.073 0.000 2.392 32 E HA 0.170 4.520 4.350 -0.000 0.000 0.259 32 E C -0.262 176.262 176.600 -0.127 0.000 1.108 32 E CA 0.049 56.383 56.400 -0.109 0.000 0.916 32 E CB 1.250 30.858 29.700 -0.154 0.000 0.989 32 E HN 0.422 nan 8.360 nan 0.000 0.432 33 S N 0.755 116.362 115.700 -0.156 0.000 2.558 33 S HA 0.155 4.625 4.470 -0.000 0.000 0.277 33 S C -0.849 173.688 174.600 -0.104 0.000 1.143 33 S CA -0.668 57.461 58.200 -0.118 0.000 0.865 33 S CB 0.282 63.474 63.200 -0.012 0.000 1.102 33 S HN 0.502 nan 8.310 nan 0.000 0.454 34 Y N 2.473 122.808 120.300 0.058 0.000 2.578 34 Y HA 0.203 4.752 4.550 -0.000 0.000 0.297 34 Y C 2.416 178.407 175.900 0.152 0.000 1.176 34 Y CA 0.757 58.925 58.100 0.113 0.000 1.315 34 Y CB -0.584 37.920 38.460 0.074 0.000 1.031 34 Y HN 0.834 nan 8.280 nan 0.000 0.524 35 A N 0.886 123.837 122.820 0.218 0.000 1.896 35 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 35 A C 2.226 179.908 177.584 0.163 0.000 1.206 35 A CA 2.322 54.464 52.037 0.175 0.000 0.647 35 A CB -1.029 18.041 19.000 0.116 0.000 0.828 35 A HN 0.504 nan 8.150 nan 0.000 0.455 36 I N -2.294 118.312 120.570 0.059 0.000 2.151 36 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 36 I C 2.272 178.353 176.117 -0.060 0.000 1.080 36 I CA 1.768 63.010 61.300 -0.097 0.000 1.339 36 I CB -0.433 37.360 38.000 -0.344 0.000 1.039 36 I HN 0.449 nan 8.210 nan 0.000 0.409 37 Y N -0.525 119.859 120.300 0.140 0.000 2.544 37 Y HA -0.017 4.533 4.550 -0.000 0.000 0.286 37 Y C 2.242 178.232 175.900 0.149 0.000 1.141 37 Y CA 0.302 58.486 58.100 0.139 0.000 1.299 37 Y CB -0.362 38.183 38.460 0.141 0.000 1.030 37 Y HN -0.081 nan 8.280 nan 0.000 0.543 38 V N -1.271 118.816 119.914 0.289 0.000 2.407 38 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 38 V C 1.885 178.077 176.094 0.164 0.000 1.041 38 V CA 1.473 63.896 62.300 0.205 0.000 1.040 38 V CB -0.819 31.117 31.823 0.188 0.000 0.671 38 V HN 0.345 nan 8.190 nan 0.000 0.455 39 Y N 1.426 121.764 120.300 0.063 0.000 1.974 39 Y HA -0.374 4.176 4.550 -0.000 0.000 0.255 39 Y C 2.635 178.555 175.900 0.032 0.000 1.125 39 Y CA 2.454 60.573 58.100 0.031 0.000 1.085 39 Y CB -0.348 38.110 38.460 -0.003 0.000 0.957 39 Y HN 0.106 nan 8.280 nan 0.000 0.484 40 K N -0.684 119.899 120.400 0.305 0.000 2.008 40 K HA -0.370 3.950 4.320 -0.000 0.000 0.231 40 K C 1.744 178.424 176.600 0.132 0.000 1.031 40 K CA 2.901 59.297 56.287 0.182 0.000 0.995 40 K CB -1.389 31.190 32.500 0.131 0.000 0.747 40 K HN 0.270 nan 8.250 nan 0.000 0.447 41 V N 1.568 121.561 119.914 0.132 0.000 2.278 41 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 41 V C 2.312 178.436 176.094 0.050 0.000 1.062 41 V CA 2.067 64.423 62.300 0.092 0.000 1.038 41 V CB -0.636 31.249 31.823 0.104 0.000 0.646 41 V HN 0.332 nan 8.190 nan 0.000 0.447 42 L N -0.061 121.179 121.223 0.029 0.000 2.129 42 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 42 L C 2.218 179.084 176.870 -0.007 0.000 1.087 42 L CA 2.026 56.856 54.840 -0.017 0.000 0.757 42 L CB -0.748 41.230 42.059 -0.135 0.000 0.896 42 L HN 0.158 nan 8.230 nan 0.000 0.434 43 K N -0.587 119.818 120.400 0.008 0.000 2.243 43 K HA 0.027 4.347 4.320 -0.000 0.000 0.201 43 K C 2.084 178.694 176.600 0.018 0.000 1.051 43 K CA 0.961 57.264 56.287 0.027 0.000 0.970 43 K CB -0.108 32.443 32.500 0.084 0.000 0.755 43 K HN 0.571 nan 8.250 nan 0.000 0.465 44 Q N -0.086 119.720 119.800 0.012 0.000 2.123 44 Q HA -0.027 4.313 4.340 -0.000 0.000 0.199 44 Q C 1.971 177.930 176.000 -0.069 0.000 0.966 44 Q CA 0.986 56.782 55.803 -0.012 0.000 0.845 44 Q CB 0.134 28.874 28.738 0.003 0.000 0.907 44 Q HN -0.023 nan 8.270 nan 0.000 0.439 45 V N -0.139 119.720 119.914 -0.092 0.000 2.407 45 V HA -0.092 4.028 4.120 -0.000 0.000 0.245 45 V C 0.453 176.227 176.094 -0.534 0.000 1.041 45 V CA 1.134 63.287 62.300 -0.246 0.000 1.040 45 V CB -0.023 31.715 31.823 -0.142 0.000 0.671 45 V HN 0.347 nan 8.190 nan 0.000 0.455 46 H N -1.255 117.800 119.070 -0.024 0.000 3.239 46 H HA 0.251 4.807 4.556 -0.000 0.000 0.320 46 H C -2.239 173.070 175.328 -0.032 0.000 1.074 46 H CA -1.309 54.721 56.048 -0.029 0.000 1.553 46 H CB 1.896 31.634 29.762 -0.040 0.000 1.752 46 H HN 0.104 nan 8.280 nan 0.000 0.513 47 P HA -0.039 nan 4.420 nan 0.000 0.222 47 P C 0.779 178.106 177.300 0.044 0.000 1.153 47 P CA 0.915 64.041 63.100 0.044 0.000 0.798 47 P CB 0.656 32.374 31.700 0.031 0.000 0.796 48 D N -1.891 118.540 120.400 0.051 0.000 2.369 48 D HA 0.072 4.712 4.640 -0.000 0.000 0.211 48 D C 0.196 176.502 176.300 0.010 0.000 1.077 48 D CA 0.626 54.645 54.000 0.031 0.000 0.842 48 D CB 0.203 41.021 40.800 0.031 0.000 0.947 48 D HN 0.122 nan 8.370 nan 0.000 0.509 49 T N 0.068 114.623 114.554 0.001 0.000 2.867 49 T HA 0.585 4.935 4.350 -0.000 0.000 0.282 49 T C 0.503 175.152 174.700 -0.084 0.000 1.000 49 T CA -0.640 61.433 62.100 -0.046 0.000 1.042 49 T CB 2.276 71.098 68.868 -0.076 0.000 0.973 49 T HN -0.019 nan 8.240 nan 0.000 0.465 50 G N 0.686 109.436 108.800 -0.083 0.000 2.820 50 G HA2 0.800 4.760 3.960 -0.000 0.000 0.291 50 G HA3 0.800 4.760 3.960 -0.000 0.000 0.291 50 G C -1.395 173.437 174.900 -0.113 0.000 1.323 50 G CA -0.710 44.328 45.100 -0.102 0.000 1.055 50 G HN 0.807 nan 8.290 nan 0.000 0.520 51 I N -0.012 120.500 120.570 -0.097 0.000 2.644 51 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 51 I C 0.257 176.366 176.117 -0.014 0.000 1.180 51 I CA -0.725 60.535 61.300 -0.068 0.000 1.040 51 I CB 2.091 40.031 38.000 -0.100 0.000 1.255 51 I HN 0.706 nan 8.210 nan 0.000 0.422 52 S N 4.079 119.774 115.700 -0.007 0.000 2.614 52 S HA 0.168 4.638 4.470 -0.000 0.000 0.265 52 S C 1.068 175.682 174.600 0.024 0.000 1.303 52 S CA 0.286 58.492 58.200 0.010 0.000 1.000 52 S CB 1.693 64.895 63.200 0.003 0.000 0.935 52 S HN 0.747 nan 8.310 nan 0.000 0.551 53 S N 1.209 116.927 115.700 0.030 0.000 2.353 53 S HA -0.145 4.325 4.470 -0.000 0.000 0.222 53 S C 1.797 176.417 174.600 0.033 0.000 1.035 53 S CA 1.598 59.820 58.200 0.037 0.000 1.025 53 S CB -0.701 62.517 63.200 0.031 0.000 0.902 53 S HN 0.775 nan 8.310 nan 0.000 0.440 54 K N 0.713 121.127 120.400 0.023 0.000 2.152 54 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 54 K C 2.262 178.875 176.600 0.022 0.000 1.048 54 K CA 1.197 57.497 56.287 0.022 0.000 0.933 54 K CB -0.311 32.197 32.500 0.014 0.000 0.721 54 K HN 0.443 nan 8.250 nan 0.000 0.447 55 A N 0.950 123.780 122.820 0.016 0.000 1.929 55 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 55 A C 2.076 179.676 177.584 0.027 0.000 1.176 55 A CA 1.163 53.206 52.037 0.010 0.000 0.628 55 A CB -0.310 18.685 19.000 -0.008 0.000 0.816 55 A HN 0.213 nan 8.150 nan 0.000 0.444 56 M N -0.119 119.505 119.600 0.040 0.000 2.159 56 M HA -0.062 4.418 4.480 -0.000 0.000 0.263 56 M C 2.204 178.552 176.300 0.079 0.000 1.063 56 M CA 1.998 57.337 55.300 0.066 0.000 1.110 56 M CB -0.576 32.073 32.600 0.082 0.000 1.374 56 M HN 0.354 nan 8.290 nan 0.000 0.411 57 S N -0.246 115.493 115.700 0.065 0.000 2.382 57 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 57 S C 1.889 176.535 174.600 0.078 0.000 1.027 57 S CA 1.390 59.631 58.200 0.068 0.000 0.991 57 S CB -0.463 62.767 63.200 0.050 0.000 0.823 57 S HN 0.590 nan 8.310 nan 0.000 0.469 58 I N 1.208 121.817 120.570 0.066 0.000 2.202 58 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 58 I C 2.437 178.624 176.117 0.117 0.000 1.091 58 I CA 1.019 62.363 61.300 0.073 0.000 1.368 58 I CB -0.266 37.756 38.000 0.037 0.000 1.058 58 I HN 0.336 nan 8.210 nan 0.000 0.410 59 M N 0.000 119.665 119.600 0.108 0.000 2.159 59 M HA -0.204 4.276 4.480 -0.000 0.000 0.263 59 M C 2.008 178.438 176.300 0.216 0.000 1.063 59 M CA 1.610 57.009 55.300 0.165 0.000 1.110 59 M CB -1.699 30.971 32.600 0.117 0.000 1.374 59 M HN 0.251 nan 8.290 nan 0.000 0.411 60 N N 0.467 119.272 118.700 0.175 0.000 2.084 60 N HA -0.088 4.651 4.740 -0.000 0.000 0.190 60 N C 1.611 177.219 175.510 0.164 0.000 1.030 60 N CA 1.818 54.984 53.050 0.193 0.000 0.849 60 N CB -0.052 38.533 38.487 0.164 0.000 1.012 60 N HN 0.189 nan 8.380 nan 0.000 0.423 61 S N -0.277 115.509 115.700 0.142 0.000 2.370 61 S HA -0.134 4.336 4.470 -0.000 0.000 0.226 61 S C 1.654 176.327 174.600 0.122 0.000 1.033 61 S CA 0.992 59.263 58.200 0.118 0.000 1.011 61 S CB -0.578 62.688 63.200 0.109 0.000 0.852 61 S HN 0.479 nan 8.310 nan 0.000 0.457 62 F N 2.494 122.457 119.950 0.022 0.000 2.134 62 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 62 F C 2.088 177.873 175.800 -0.025 0.000 1.097 62 F CA 1.010 59.012 58.000 0.003 0.000 1.264 62 F CB -0.536 38.463 39.000 -0.001 0.000 1.001 62 F HN -0.022 nan 8.300 nan 0.000 0.479 63 V N 0.825 120.617 119.914 -0.204 0.000 2.427 63 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 63 V C 2.227 178.108 176.094 -0.354 0.000 1.051 63 V CA 1.982 64.014 62.300 -0.448 0.000 1.048 63 V CB -0.817 30.664 31.823 -0.571 0.000 0.666 63 V HN 0.370 nan 8.190 nan 0.000 0.456 64 N N 0.259 118.888 118.700 -0.118 0.000 2.188 64 N HA -0.165 4.575 4.740 -0.000 0.000 0.184 64 N C 1.690 177.218 175.510 0.030 0.000 1.018 64 N CA 1.687 54.756 53.050 0.032 0.000 0.858 64 N CB -0.310 38.236 38.487 0.098 0.000 0.989 64 N HN 0.543 nan 8.380 nan 0.000 0.426 65 D N 0.843 121.212 120.400 -0.052 0.000 2.084 65 D HA -0.076 4.564 4.640 -0.000 0.000 0.194 65 D C 1.943 178.175 176.300 -0.113 0.000 0.990 65 D CA 0.677 54.645 54.000 -0.054 0.000 0.826 65 D CB -0.072 40.702 40.800 -0.044 0.000 0.971 65 D HN -0.087 nan 8.370 nan 0.000 0.453 66 V N 0.406 120.152 119.914 -0.281 0.000 2.407 66 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 66 V C 2.270 178.279 176.094 -0.141 0.000 1.055 66 V CA 1.704 63.837 62.300 -0.278 0.000 1.049 66 V CB -0.781 30.743 31.823 -0.499 0.000 0.662 66 V HN 0.240 nan 8.190 nan 0.000 0.455 67 F N 1.363 121.174 119.950 -0.232 0.000 2.075 67 F HA -0.206 4.321 4.527 -0.000 0.000 0.297 67 F C 2.437 178.181 175.800 -0.092 0.000 1.113 67 F CA 2.250 60.162 58.000 -0.147 0.000 1.218 67 F CB -0.198 38.736 39.000 -0.110 0.000 0.984 67 F HN 0.189 nan 8.300 nan 0.000 0.472 68 E N -0.115 120.154 120.200 0.115 0.000 2.110 68 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 68 E C 2.316 178.855 176.600 -0.102 0.000 0.988 68 E CA 1.081 57.489 56.400 0.014 0.000 0.804 68 E CB -0.176 29.581 29.700 0.094 0.000 0.745 68 E HN 0.463 nan 8.360 nan 0.000 0.458 69 R N 0.395 120.839 120.500 -0.094 0.000 2.066 69 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 69 R C 2.423 178.641 176.300 -0.137 0.000 1.131 69 R CA 1.065 57.106 56.100 -0.097 0.000 0.955 69 R CB -0.287 29.966 30.300 -0.078 0.000 0.851 69 R HN 0.201 nan 8.270 nan 0.000 0.432 70 I N 0.545 121.005 120.570 -0.183 0.000 2.252 70 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 70 I C 2.610 178.578 176.117 -0.249 0.000 1.102 70 I CA 1.172 62.353 61.300 -0.199 0.000 1.385 70 I CB -0.367 37.508 38.000 -0.210 0.000 1.064 70 I HN 0.177 nan 8.210 nan 0.000 0.414 71 A N 0.885 123.478 122.820 -0.380 0.000 1.898 71 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 71 A C 2.429 179.877 177.584 -0.227 0.000 1.181 71 A CA 1.794 53.606 52.037 -0.375 0.000 0.620 71 A CB -1.400 17.249 19.000 -0.585 0.000 0.819 71 A HN 0.453 nan 8.150 nan 0.000 0.442 72 G N -0.329 108.357 108.800 -0.190 0.000 2.446 72 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 72 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 72 G C 1.480 176.288 174.900 -0.153 0.000 1.168 72 G CA 1.412 46.424 45.100 -0.147 0.000 0.771 72 G HN 0.539 nan 8.290 nan 0.000 0.551 73 E N 1.044 121.163 120.200 -0.134 0.000 2.110 73 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 73 E C 2.655 179.175 176.600 -0.133 0.000 0.988 73 E CA 1.379 57.708 56.400 -0.117 0.000 0.804 73 E CB -0.596 29.057 29.700 -0.078 0.000 0.745 73 E HN 0.293 nan 8.360 nan 0.000 0.458 74 A N -0.079 122.661 122.820 -0.132 0.000 1.902 74 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 74 A C 2.438 179.952 177.584 -0.117 0.000 1.181 74 A CA 1.912 53.880 52.037 -0.114 0.000 0.623 74 A CB -1.070 17.859 19.000 -0.119 0.000 0.818 74 A HN 0.333 nan 8.150 nan 0.000 0.443 75 S N -0.480 115.141 115.700 -0.132 0.000 2.353 75 S HA -0.240 4.230 4.470 -0.000 0.000 0.222 75 S C 2.209 176.704 174.600 -0.174 0.000 1.035 75 S CA 1.766 59.905 58.200 -0.102 0.000 1.025 75 S CB -0.342 62.771 63.200 -0.145 0.000 0.902 75 S HN 0.613 nan 8.310 nan 0.000 0.440 76 R N 0.303 120.592 120.500 -0.352 0.000 2.083 76 R HA -0.035 4.305 4.340 -0.000 0.000 0.237 76 R C 2.459 178.251 176.300 -0.846 0.000 1.137 76 R CA 1.724 57.406 56.100 -0.696 0.000 0.951 76 R CB -0.628 29.284 30.300 -0.646 0.000 0.851 76 R HN 0.409 nan 8.270 nan 0.000 0.434 77 L N 0.016 120.991 121.223 -0.413 0.000 2.013 77 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 77 L C 2.622 179.447 176.870 -0.075 0.000 1.073 77 L CA 1.528 56.270 54.840 -0.164 0.000 0.753 77 L CB -0.512 41.517 42.059 -0.050 0.000 0.890 77 L HN 0.320 nan 8.230 nan 0.000 0.432 78 A N -1.427 121.357 122.820 -0.059 0.000 1.898 78 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 78 A C 2.096 179.677 177.584 -0.005 0.000 1.181 78 A CA 1.316 53.344 52.037 -0.015 0.000 0.620 78 A CB -0.842 18.150 19.000 -0.013 0.000 0.819 78 A HN 0.461 nan 8.150 nan 0.000 0.442 79 H N -1.915 117.069 119.070 -0.143 0.000 2.290 79 H HA -0.194 4.362 4.556 -0.000 0.000 0.298 79 H C 2.077 177.429 175.328 0.040 0.000 1.087 79 H CA 2.173 58.169 56.048 -0.088 0.000 1.291 79 H CB -0.278 29.391 29.762 -0.155 0.000 1.369 79 H HN 0.585 nan 8.280 nan 0.000 0.492 80 Y N 1.188 121.559 120.300 0.119 0.000 2.114 80 Y HA -0.179 4.371 4.550 -0.000 0.000 0.282 80 Y C 2.050 177.967 175.900 0.028 0.000 1.165 80 Y CA 0.850 58.984 58.100 0.056 0.000 1.148 80 Y CB -0.631 37.850 38.460 0.035 0.000 0.972 80 Y HN 0.261 nan 8.280 nan 0.000 0.504 81 N N 0.583 119.390 118.700 0.178 0.000 2.322 81 N HA -0.009 4.731 4.740 -0.000 0.000 0.216 81 N C -0.220 175.315 175.510 0.042 0.000 1.144 81 N CA 0.120 53.224 53.050 0.091 0.000 0.830 81 N CB -0.049 38.480 38.487 0.069 0.000 1.034 81 N HN 0.291 nan 8.380 nan 0.000 0.484 82 K N 0.929 121.350 120.400 0.034 0.000 3.156 82 K HA -0.197 4.123 4.320 -0.000 0.000 0.266 82 K C -0.538 176.039 176.600 -0.039 0.000 0.966 82 K CA 0.697 56.975 56.287 -0.014 0.000 0.719 82 K CB -0.708 31.791 32.500 -0.001 0.000 1.333 82 K HN 0.235 nan 8.250 nan 0.000 0.468 83 R N -0.428 120.040 120.500 -0.055 0.000 2.637 83 R HA 0.240 4.580 4.340 -0.000 0.000 0.291 83 R C 0.727 176.973 176.300 -0.090 0.000 0.963 83 R CA -0.554 55.514 56.100 -0.053 0.000 0.901 83 R CB 1.680 31.963 30.300 -0.029 0.000 1.160 83 R HN 0.019 nan 8.270 nan 0.000 0.457 84 S N 0.206 115.863 115.700 -0.073 0.000 2.501 84 S HA 0.006 4.476 4.470 -0.000 0.000 0.220 84 S C 0.579 175.147 174.600 -0.052 0.000 0.997 84 S CA 0.509 58.663 58.200 -0.077 0.000 0.919 84 S CB 0.348 63.515 63.200 -0.055 0.000 0.778 84 S HN 0.520 nan 8.310 nan 0.000 0.523 85 T N 2.172 116.703 114.554 -0.038 0.000 2.855 85 T HA 0.544 4.894 4.350 -0.000 0.000 0.281 85 T C -0.356 174.331 174.700 -0.023 0.000 1.007 85 T CA -0.394 61.692 62.100 -0.024 0.000 1.009 85 T CB 1.466 70.324 68.868 -0.016 0.000 0.983 85 T HN 0.075 nan 8.240 nan 0.000 0.455 86 I N 3.916 124.473 120.570 -0.021 0.000 2.306 86 I HA 0.265 4.435 4.170 -0.000 0.000 0.288 86 I C 1.090 177.191 176.117 -0.025 0.000 1.036 86 I CA -0.452 60.832 61.300 -0.028 0.000 1.221 86 I CB 0.912 38.890 38.000 -0.036 0.000 1.385 86 I HN 0.751 nan 8.210 nan 0.000 0.472 87 T N 0.779 115.320 114.554 -0.023 0.000 2.893 87 T HA 0.198 4.548 4.350 -0.000 0.000 0.279 87 T C 1.274 175.960 174.700 -0.024 0.000 0.991 87 T CA -0.172 61.917 62.100 -0.017 0.000 0.950 87 T CB 1.483 70.346 68.868 -0.008 0.000 1.223 87 T HN 0.521 nan 8.240 nan 0.000 0.585 88 S N -0.579 115.110 115.700 -0.019 0.000 2.474 88 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 88 S C 2.016 176.605 174.600 -0.019 0.000 0.997 88 S CA 0.635 58.821 58.200 -0.023 0.000 0.949 88 S CB -0.660 62.531 63.200 -0.015 0.000 0.766 88 S HN 0.774 nan 8.310 nan 0.000 0.517 89 R N 1.234 121.726 120.500 -0.012 0.000 2.075 89 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 89 R C 1.995 178.286 176.300 -0.015 0.000 1.126 89 R CA 1.577 57.672 56.100 -0.009 0.000 0.963 89 R CB -0.228 30.070 30.300 -0.003 0.000 0.858 89 R HN 0.356 nan 8.270 nan 0.000 0.435 90 E N 0.393 120.579 120.200 -0.023 0.000 2.072 90 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 90 E C 1.789 178.362 176.600 -0.045 0.000 0.985 90 E CA 1.005 57.386 56.400 -0.032 0.000 0.801 90 E CB -0.096 29.579 29.700 -0.040 0.000 0.750 90 E HN 0.289 nan 8.360 nan 0.000 0.452 91 I N 0.838 121.376 120.570 -0.052 0.000 2.264 91 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 91 I C 2.414 178.502 176.117 -0.048 0.000 1.111 91 I CA 1.409 62.670 61.300 -0.066 0.000 1.382 91 I CB -1.037 36.923 38.000 -0.067 0.000 1.060 91 I HN 0.261 nan 8.210 nan 0.000 0.418 92 Q N 0.630 120.411 119.800 -0.032 0.000 2.046 92 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 92 Q C 2.168 178.157 176.000 -0.018 0.000 0.975 92 Q CA 2.472 58.263 55.803 -0.020 0.000 0.836 92 Q CB 0.041 28.772 28.738 -0.011 0.000 0.896 92 Q HN 0.408 nan 8.270 nan 0.000 0.428 93 T N 0.661 115.205 114.554 -0.016 0.000 2.746 93 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 93 T C 1.785 176.475 174.700 -0.017 0.000 1.039 93 T CA 1.125 63.219 62.100 -0.009 0.000 1.142 93 T CB -0.445 68.423 68.868 0.000 0.000 0.866 93 T HN 0.478 nan 8.240 nan 0.000 0.444 94 A N 1.052 123.853 122.820 -0.033 0.000 1.917 94 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 94 A C 2.585 180.144 177.584 -0.042 0.000 1.182 94 A CA 1.572 53.581 52.037 -0.046 0.000 0.633 94 A CB -1.126 17.828 19.000 -0.077 0.000 0.819 94 A HN 0.361 nan 8.150 nan 0.000 0.448 95 V N -0.382 119.508 119.914 -0.041 0.000 2.343 95 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 95 V C 2.618 178.700 176.094 -0.021 0.000 1.051 95 V CA 2.293 64.574 62.300 -0.033 0.000 1.036 95 V CB -0.742 31.065 31.823 -0.028 0.000 0.654 95 V HN 0.533 nan 8.190 nan 0.000 0.451 96 R N -0.752 119.738 120.500 -0.016 0.000 2.148 96 R HA -0.002 4.338 4.340 -0.000 0.000 0.227 96 R C 2.160 178.455 176.300 -0.009 0.000 1.103 96 R CA 1.006 57.099 56.100 -0.011 0.000 0.983 96 R CB -0.178 30.117 30.300 -0.007 0.000 0.874 96 R HN 0.443 nan 8.270 nan 0.000 0.451 97 L N -0.237 120.981 121.223 -0.009 0.000 2.131 97 L HA -0.075 4.265 4.340 -0.000 0.000 0.206 97 L C 1.948 178.812 176.870 -0.009 0.000 1.087 97 L CA 0.920 55.757 54.840 -0.005 0.000 0.767 97 L CB -0.060 41.999 42.059 0.001 0.000 0.917 97 L HN 0.194 nan 8.230 nan 0.000 0.441 98 L N -0.989 120.225 121.223 -0.016 0.000 2.221 98 L HA 0.078 4.418 4.340 -0.000 0.000 0.202 98 L C 0.788 177.652 176.870 -0.010 0.000 1.074 98 L CA 0.095 54.925 54.840 -0.017 0.000 0.795 98 L CB 0.165 42.204 42.059 -0.033 0.000 0.960 98 L HN 0.078 nan 8.230 nan 0.000 0.458 99 L N 1.125 122.342 121.223 -0.010 0.000 2.331 99 L HA 0.258 4.598 4.340 -0.000 0.000 0.278 99 L C -1.934 174.932 176.870 -0.007 0.000 1.106 99 L CA -1.914 52.924 54.840 -0.003 0.000 0.824 99 L CB 0.466 42.524 42.059 -0.002 0.000 1.142 99 L HN -0.147 nan 8.230 nan 0.000 0.443 100 P HA -0.055 nan 4.420 nan 0.000 0.271 100 P C 0.930 178.214 177.300 -0.028 0.000 1.228 100 P CA 0.117 63.210 63.100 -0.012 0.000 0.797 100 P CB 0.471 32.166 31.700 -0.008 0.000 0.914 101 G N 0.732 109.512 108.800 -0.032 0.000 2.808 101 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.225 101 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.225 101 G C 1.212 176.065 174.900 -0.079 0.000 1.210 101 G CA 1.564 46.635 45.100 -0.047 0.000 0.777 101 G HN 0.631 nan 8.290 nan 0.000 0.640 102 E N -1.152 118.984 120.200 -0.108 0.000 2.526 102 E HA 0.273 4.622 4.350 -0.000 0.000 0.208 102 E C 2.069 178.511 176.600 -0.263 0.000 0.997 102 E CA -0.340 55.929 56.400 -0.220 0.000 0.961 102 E CB 0.116 29.690 29.700 -0.210 0.000 1.030 102 E HN 0.233 nan 8.360 nan 0.000 0.483 103 L N 0.282 121.439 121.223 -0.109 0.000 2.179 103 L HA 0.159 4.499 4.340 -0.000 0.000 0.208 103 L C 2.080 178.936 176.870 -0.024 0.000 1.096 103 L CA 1.618 56.436 54.840 -0.037 0.000 0.779 103 L CB -0.767 41.299 42.059 0.012 0.000 0.922 103 L HN 0.249 nan 8.230 nan 0.000 0.443 104 A N -0.624 122.171 122.820 -0.041 0.000 1.845 104 A HA -0.265 4.055 4.320 -0.000 0.000 0.215 104 A C 2.384 179.955 177.584 -0.022 0.000 1.195 104 A CA 1.900 53.923 52.037 -0.024 0.000 0.616 104 A CB -0.559 18.425 19.000 -0.026 0.000 0.832 104 A HN 0.338 nan 8.150 nan 0.000 0.443 105 K N -0.927 119.433 120.400 -0.067 0.000 2.032 105 K HA -0.299 4.021 4.320 -0.000 0.000 0.218 105 K C 1.923 178.558 176.600 0.059 0.000 1.054 105 K CA 2.366 58.625 56.287 -0.046 0.000 0.941 105 K CB -0.429 31.990 32.500 -0.136 0.000 0.720 105 K HN 0.794 nan 8.250 nan 0.000 0.449 106 H N -1.265 117.810 119.070 0.008 0.000 2.357 106 H HA -0.031 4.525 4.556 -0.000 0.000 0.301 106 H C 2.068 177.401 175.328 0.009 0.000 1.082 106 H CA 0.545 56.599 56.048 0.009 0.000 1.342 106 H CB 0.026 29.794 29.762 0.012 0.000 1.389 106 H HN 0.403 nan 8.280 nan 0.000 0.511 107 A N 0.736 123.636 122.820 0.134 0.000 1.933 107 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 107 A C 2.565 180.177 177.584 0.047 0.000 1.175 107 A CA 1.305 53.386 52.037 0.073 0.000 0.628 107 A CB -0.736 18.292 19.000 0.046 0.000 0.814 107 A HN 0.207 nan 8.150 nan 0.000 0.444 108 V N 0.767 120.707 119.914 0.043 0.000 2.307 108 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 108 V C 3.073 179.188 176.094 0.034 0.000 1.045 108 V CA 2.430 64.747 62.300 0.028 0.000 1.024 108 V CB -0.759 31.077 31.823 0.022 0.000 0.651 108 V HN 0.840 nan 8.190 nan 0.000 0.449 109 S N -0.495 115.237 115.700 0.052 0.000 2.368 109 S HA -0.224 4.246 4.470 -0.000 0.000 0.225 109 S C 1.854 176.473 174.600 0.033 0.000 1.030 109 S CA 1.372 59.599 58.200 0.045 0.000 0.999 109 S CB -0.451 62.784 63.200 0.058 0.000 0.844 109 S HN 0.580 nan 8.310 nan 0.000 0.459 110 E N 1.634 121.856 120.200 0.036 0.000 2.110 110 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 110 E C 2.270 178.881 176.600 0.018 0.000 0.988 110 E CA 1.303 57.718 56.400 0.024 0.000 0.804 110 E CB -1.084 28.634 29.700 0.029 0.000 0.745 110 E HN 0.700 nan 8.360 nan 0.000 0.458 111 G N 0.224 109.034 108.800 0.016 0.000 2.403 111 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 111 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 111 G C 1.704 176.609 174.900 0.010 0.000 1.154 111 G CA 1.185 46.288 45.100 0.005 0.000 0.784 111 G HN 0.227 nan 8.290 nan 0.000 0.538 112 T N 0.417 114.981 114.554 0.016 0.000 2.746 112 T HA -0.075 4.275 4.350 -0.000 0.000 0.267 112 T C 2.227 176.943 174.700 0.027 0.000 1.039 112 T CA 1.496 63.608 62.100 0.020 0.000 1.142 112 T CB -0.133 68.748 68.868 0.021 0.000 0.866 112 T HN 0.363 nan 8.240 nan 0.000 0.444 113 K N 1.030 121.445 120.400 0.025 0.000 2.063 113 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 113 K C 2.403 179.026 176.600 0.038 0.000 1.048 113 K CA 1.355 57.658 56.287 0.028 0.000 0.928 113 K CB -0.289 32.224 32.500 0.021 0.000 0.713 113 K HN 0.292 nan 8.250 nan 0.000 0.442 114 A N 0.262 123.102 122.820 0.033 0.000 1.968 114 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 114 A C 2.159 179.786 177.584 0.072 0.000 1.169 114 A CA 1.211 53.273 52.037 0.042 0.000 0.638 114 A CB -0.304 18.703 19.000 0.013 0.000 0.812 114 A HN 0.175 nan 8.150 nan 0.000 0.446 115 V N -0.552 119.395 119.914 0.055 0.000 2.453 115 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 115 V C 2.718 178.893 176.094 0.135 0.000 1.048 115 V CA 2.363 64.718 62.300 0.092 0.000 1.049 115 V CB -0.959 30.893 31.823 0.049 0.000 0.672 115 V HN 0.577 nan 8.190 nan 0.000 0.457 116 T N -0.454 114.150 114.554 0.084 0.000 2.708 116 T HA -0.192 4.158 4.350 -0.000 0.000 0.266 116 T C 1.878 176.621 174.700 0.072 0.000 1.037 116 T CA 1.397 63.537 62.100 0.067 0.000 1.146 116 T CB -0.217 68.677 68.868 0.043 0.000 0.865 116 T HN 0.230 nan 8.240 nan 0.000 0.435 117 K N 0.114 120.561 120.400 0.080 0.000 2.555 117 K HA 0.083 4.403 4.320 -0.000 0.000 0.193 117 K C 1.375 178.043 176.600 0.113 0.000 1.032 117 K CA 0.317 56.648 56.287 0.074 0.000 1.004 117 K CB -0.211 32.328 32.500 0.065 0.000 0.804 117 K HN 0.488 nan 8.250 nan 0.000 0.496 118 Y N -0.321 119.983 120.300 0.007 0.000 2.314 118 Y HA -0.041 4.509 4.550 -0.000 0.000 0.294 118 Y C 1.922 177.826 175.900 0.006 0.000 1.139 118 Y CA 1.185 59.289 58.100 0.007 0.000 1.162 118 Y CB -0.167 38.297 38.460 0.006 0.000 1.121 118 Y HN -0.043 nan 8.280 nan 0.000 0.529 119 T N -0.128 114.442 114.554 0.027 0.000 2.652 119 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 119 T C 1.154 175.801 174.700 -0.090 0.000 1.039 119 T CA 1.740 63.804 62.100 -0.060 0.000 1.153 119 T CB -0.579 68.308 68.868 0.032 0.000 0.863 119 T HN 0.177 nan 8.240 nan 0.000 0.428 120 S N 1.898 117.575 115.700 -0.039 0.000 4.175 120 S HA 0.613 5.083 4.470 -0.000 0.000 0.193 120 S C 0.139 174.708 174.600 -0.053 0.000 1.373 120 S CA -0.305 57.873 58.200 -0.036 0.000 0.908 120 S CB -0.757 62.438 63.200 -0.009 0.000 1.547 120 S HN 0.682 nan 8.310 nan 0.000 0.440 121 A N 0.000 122.764 122.820 -0.093 0.000 2.254 121 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 121 A CA 0.000 51.976 52.037 -0.102 0.000 0.836 121 A CB 0.000 18.941 19.000 -0.099 0.000 0.831 121 A HN 0.000 nan 8.150 nan 0.000 0.486