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 3bpq_1_D DATA FIRST_RESID 3 DATA SEQUENCE VLFAKTFVKD LKHVPGHIRK RIKLIIEECQ NSNSLNDLKL DIKKIKGYHN DATA SEQUENCE YYRIRVGNYS IGIEVNGDTI IFRRVLHRKS IYDYFP 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.890 176.094 -0.340 0.000 1.182 3 V CA 0.000 62.163 62.300 -0.228 0.000 1.235 3 V CB 0.000 31.654 31.823 -0.282 0.000 1.184 4 L N 2.999 123.945 121.223 -0.462 0.000 2.323 4 L HA 0.831 5.174 4.340 0.006 0.000 0.265 4 L C -1.338 175.129 176.870 -0.673 0.000 1.012 4 L CA -0.516 54.090 54.840 -0.391 0.000 0.820 4 L CB 2.406 44.373 42.059 -0.153 0.000 1.334 4 L HN 0.680 nan 8.230 nan 0.000 0.427 5 F N 0.662 120.574 119.950 -0.062 0.000 2.536 5 F HA 0.594 5.124 4.527 0.005 0.000 0.322 5 F C 0.457 176.250 175.800 -0.013 0.000 1.144 5 F CA -0.736 57.197 58.000 -0.113 0.000 0.924 5 F CB 1.714 40.630 39.000 -0.140 0.000 1.181 5 F HN 0.410 nan 8.300 nan 0.000 0.438 6 A N 3.524 126.438 122.820 0.157 0.000 2.462 6 A HA 0.203 4.526 4.320 0.006 0.000 0.243 6 A C 1.717 179.427 177.584 0.211 0.000 1.076 6 A CA -0.350 51.779 52.037 0.154 0.000 0.773 6 A CB 0.502 19.575 19.000 0.122 0.000 1.010 6 A HN 0.859 nan 8.150 nan 0.000 0.493 7 K N 1.079 121.567 120.400 0.147 0.000 2.052 7 K HA -0.181 4.143 4.320 0.006 0.000 0.215 7 K C 1.961 178.649 176.600 0.146 0.000 1.053 7 K CA 2.570 58.934 56.287 0.128 0.000 0.934 7 K CB -0.739 31.814 32.500 0.088 0.000 0.717 7 K HN 0.858 nan 8.250 nan 0.000 0.450 8 T N 0.940 115.580 114.554 0.143 0.000 2.759 8 T HA -0.176 4.177 4.350 0.006 0.000 0.269 8 T C 1.570 176.366 174.700 0.160 0.000 1.042 8 T CA 1.412 63.591 62.100 0.131 0.000 1.140 8 T CB -0.451 68.484 68.868 0.112 0.000 0.864 8 T HN 0.303 nan 8.240 nan 0.000 0.455 9 F N 1.978 121.975 119.950 0.078 0.000 2.192 9 F HA -0.197 4.333 4.527 0.005 0.000 0.301 9 F C 2.091 177.924 175.800 0.055 0.000 1.079 9 F CA 0.910 58.969 58.000 0.098 0.000 1.303 9 F CB -0.340 38.772 39.000 0.186 0.000 1.024 9 F HN -0.041 nan 8.300 nan 0.000 0.494 10 V N -0.089 119.934 119.914 0.180 0.000 2.358 10 V HA -0.272 3.851 4.120 0.006 0.000 0.246 10 V C 2.275 178.332 176.094 -0.061 0.000 1.047 10 V CA 2.127 64.444 62.300 0.029 0.000 1.035 10 V CB -0.730 31.122 31.823 0.048 0.000 0.658 10 V HN 0.168 nan 8.190 nan 0.000 0.452 11 K N 0.379 120.771 120.400 -0.014 0.000 2.057 11 K HA -0.148 4.176 4.320 0.006 0.000 0.207 11 K C 1.898 178.483 176.600 -0.026 0.000 1.049 11 K CA 1.575 57.852 56.287 -0.017 0.000 0.931 11 K CB -0.514 32.017 32.500 0.052 0.000 0.714 11 K HN 0.380 nan 8.250 nan 0.000 0.440 12 D N 0.133 120.514 120.400 -0.033 0.000 2.149 12 D HA -0.152 4.491 4.640 0.006 0.000 0.198 12 D C 1.553 177.771 176.300 -0.136 0.000 0.990 12 D CA 0.840 54.815 54.000 -0.041 0.000 0.839 12 D CB -0.079 40.644 40.800 -0.128 0.000 0.948 12 D HN -0.010 nan 8.370 nan 0.000 0.460 13 L N 0.712 121.761 121.223 -0.290 0.000 2.291 13 L HA -0.028 4.315 4.340 0.006 0.000 0.214 13 L C 1.854 178.582 176.870 -0.236 0.000 1.120 13 L CA 1.285 55.932 54.840 -0.322 0.000 0.799 13 L CB -0.127 41.705 42.059 -0.379 0.000 0.925 13 L HN -0.105 nan 8.230 nan 0.000 0.446 14 K N -1.269 118.981 120.400 -0.250 0.000 2.211 14 K HA -0.109 4.214 4.320 0.006 0.000 0.203 14 K C 0.596 176.978 176.600 -0.363 0.000 1.050 14 K CA 1.188 57.276 56.287 -0.332 0.000 0.945 14 K CB -0.152 32.079 32.500 -0.448 0.000 0.732 14 K HN 0.501 nan 8.250 nan 0.000 0.451 15 H N -0.456 118.585 119.070 -0.049 0.000 2.524 15 H HA 0.185 4.745 4.556 0.005 0.000 0.299 15 H C -0.910 174.423 175.328 0.008 0.000 1.074 15 H CA -0.511 55.537 56.048 0.000 0.000 1.115 15 H CB 0.553 30.340 29.762 0.041 0.000 1.522 15 H HN -0.179 nan 8.280 nan 0.000 0.543 16 V N 2.081 121.962 119.914 -0.054 0.000 2.495 16 V HA 0.264 4.387 4.120 0.006 0.000 0.298 16 V C -2.045 173.904 176.094 -0.242 0.000 1.031 16 V CA -2.271 59.869 62.300 -0.266 0.000 0.871 16 V CB 2.050 33.617 31.823 -0.427 0.000 0.988 16 V HN 0.186 nan 8.190 nan 0.000 0.432 17 P HA 0.133 nan 4.420 nan 0.000 0.267 17 P C 1.128 178.278 177.300 -0.250 0.000 1.200 17 P CA 0.180 63.169 63.100 -0.185 0.000 0.772 17 P CB 0.730 32.322 31.700 -0.180 0.000 0.855 18 G N 2.097 110.844 108.800 -0.089 0.000 2.505 18 G HA2 -0.315 3.649 3.960 0.006 0.000 0.220 18 G HA3 -0.315 3.649 3.960 0.006 0.000 0.220 18 G C 1.327 176.189 174.900 -0.062 0.000 1.145 18 G CA 0.976 46.042 45.100 -0.058 0.000 0.761 18 G HN 0.780 nan 8.290 nan 0.000 0.571 19 H N 0.025 119.068 119.070 -0.045 0.000 2.457 19 H HA 0.134 4.694 4.556 0.006 0.000 0.294 19 H C 2.417 177.716 175.328 -0.049 0.000 1.064 19 H CA 1.042 57.069 56.048 -0.034 0.000 1.330 19 H CB -0.355 29.399 29.762 -0.012 0.000 1.395 19 H HN 0.428 nan 8.280 nan 0.000 0.541 20 I N 0.818 121.040 120.570 -0.580 0.000 2.400 20 I HA -0.106 4.068 4.170 0.006 0.000 0.248 20 I C 2.945 178.906 176.117 -0.261 0.000 1.109 20 I CA 0.407 61.464 61.300 -0.407 0.000 1.425 20 I CB -0.144 37.508 38.000 -0.581 0.000 1.094 20 I HN 0.062 nan 8.210 nan 0.000 0.425 21 R N 0.989 121.327 120.500 -0.269 0.000 2.096 21 R HA -0.223 4.120 4.340 0.006 0.000 0.240 21 R C 2.267 178.503 176.300 -0.108 0.000 1.139 21 R CA 1.630 57.621 56.100 -0.182 0.000 0.952 21 R CB -0.293 29.903 30.300 -0.173 0.000 0.854 21 R HN 0.308 nan 8.270 nan 0.000 0.436 22 K N 0.126 120.476 120.400 -0.083 0.000 2.044 22 K HA -0.189 4.135 4.320 0.006 0.000 0.210 22 K C 2.201 178.788 176.600 -0.023 0.000 1.049 22 K CA 1.663 57.927 56.287 -0.038 0.000 0.927 22 K CB -0.126 32.369 32.500 -0.007 0.000 0.713 22 K HN 0.142 nan 8.250 nan 0.000 0.443 23 R N 0.478 120.965 120.500 -0.021 0.000 2.081 23 R HA -0.084 4.259 4.340 0.006 0.000 0.235 23 R C 2.331 178.639 176.300 0.014 0.000 1.131 23 R CA 1.402 57.504 56.100 0.004 0.000 0.960 23 R CB -0.359 29.949 30.300 0.013 0.000 0.856 23 R HN 0.203 nan 8.270 nan 0.000 0.436 24 I N 0.805 121.373 120.570 -0.003 0.000 2.226 24 I HA -0.295 3.879 4.170 0.006 0.000 0.245 24 I C 2.548 178.671 176.117 0.011 0.000 1.100 24 I CA 1.241 62.563 61.300 0.037 0.000 1.374 24 I CB -0.256 37.762 38.000 0.030 0.000 1.057 24 I HN 0.136 nan 8.210 nan 0.000 0.413 25 K N 1.514 121.899 120.400 -0.025 0.000 2.020 25 K HA -0.210 4.114 4.320 0.006 0.000 0.212 25 K C 2.171 178.762 176.600 -0.016 0.000 1.050 25 K CA 1.628 57.891 56.287 -0.039 0.000 0.929 25 K CB -0.224 32.248 32.500 -0.048 0.000 0.714 25 K HN 0.201 nan 8.250 nan 0.000 0.443 26 L N 0.780 122.003 121.223 0.000 0.000 2.043 26 L HA -0.257 4.087 4.340 0.006 0.000 0.212 26 L C 2.436 179.325 176.870 0.031 0.000 1.075 26 L CA 1.478 56.326 54.840 0.014 0.000 0.752 26 L CB -0.454 41.616 42.059 0.019 0.000 0.891 26 L HN 0.283 nan 8.230 nan 0.000 0.432 27 I N -0.391 120.210 120.570 0.052 0.000 2.179 27 I HA -0.320 3.853 4.170 0.006 0.000 0.242 27 I C 2.405 178.581 176.117 0.098 0.000 1.088 27 I CA 1.556 62.915 61.300 0.098 0.000 1.357 27 I CB -0.262 37.838 38.000 0.166 0.000 1.051 27 I HN 0.161 nan 8.210 nan 0.000 0.409 28 I N 0.497 121.083 120.570 0.027 0.000 2.226 28 I HA -0.273 3.900 4.170 0.006 0.000 0.245 28 I C 2.457 178.586 176.117 0.020 0.000 1.100 28 I CA 1.478 62.761 61.300 -0.029 0.000 1.374 28 I CB -0.449 37.475 38.000 -0.127 0.000 1.057 28 I HN 0.252 nan 8.210 nan 0.000 0.413 29 E N 0.469 120.675 120.200 0.011 0.000 2.058 29 E HA -0.286 4.067 4.350 0.006 0.000 0.194 29 E C 2.063 178.676 176.600 0.022 0.000 0.997 29 E CA 1.386 57.794 56.400 0.012 0.000 0.801 29 E CB -0.078 29.623 29.700 0.003 0.000 0.746 29 E HN 0.287 nan 8.360 nan 0.000 0.450 30 E N 0.494 120.712 120.200 0.029 0.000 2.150 30 E HA -0.143 4.211 4.350 0.006 0.000 0.193 30 E C 1.838 178.459 176.600 0.034 0.000 0.985 30 E CA 0.637 57.055 56.400 0.029 0.000 0.814 30 E CB -0.442 29.277 29.700 0.032 0.000 0.752 30 E HN 0.185 nan 8.360 nan 0.000 0.466 31 C N 0.174 119.507 119.300 0.055 0.000 2.435 31 C HA -0.038 4.425 4.460 0.006 0.000 0.279 31 C C 2.536 177.549 174.990 0.037 0.000 1.321 31 C CA 1.242 60.297 59.018 0.061 0.000 1.752 31 C CB -0.774 27.047 27.740 0.135 0.000 1.959 31 C HN 0.499 nan 8.230 nan 0.000 0.500 32 Q N 0.787 120.608 119.800 0.035 0.000 2.245 32 Q HA -0.015 4.328 4.340 0.006 0.000 0.201 32 Q C 1.785 177.794 176.000 0.015 0.000 0.955 32 Q CA 1.674 57.493 55.803 0.025 0.000 0.870 32 Q CB -0.328 28.427 28.738 0.029 0.000 0.945 32 Q HN 0.596 nan 8.270 nan 0.000 0.461 33 N N -0.979 117.729 118.700 0.013 0.000 2.368 33 N HA -0.016 4.727 4.740 0.006 0.000 0.176 33 N C 1.080 176.592 175.510 0.004 0.000 1.021 33 N CA 1.288 54.342 53.050 0.008 0.000 0.888 33 N CB 0.311 38.802 38.487 0.008 0.000 0.995 33 N HN 0.391 nan 8.380 nan 0.000 0.437 34 S N -1.010 114.693 115.700 0.004 0.000 2.604 34 S HA 0.125 4.598 4.470 0.006 0.000 0.235 34 S C 0.546 175.142 174.600 -0.008 0.000 1.043 34 S CA -0.177 58.022 58.200 -0.002 0.000 0.997 34 S CB 0.139 63.339 63.200 -0.001 0.000 0.956 34 S HN 0.122 nan 8.310 nan 0.000 0.535 35 N N 1.927 120.623 118.700 -0.006 0.000 2.696 35 N HA -0.193 4.551 4.740 0.006 0.000 0.249 35 N C -0.409 175.082 175.510 -0.032 0.000 1.090 35 N CA 0.974 54.014 53.050 -0.017 0.000 0.716 35 N CB -1.513 36.960 38.487 -0.023 0.000 1.020 35 N HN 0.900 nan 8.380 nan 0.000 0.548 36 S N -1.613 114.071 115.700 -0.026 0.000 2.618 36 S HA 0.779 5.252 4.470 0.006 0.000 0.277 36 S C -0.715 173.864 174.600 -0.034 0.000 1.138 36 S CA -1.111 57.063 58.200 -0.044 0.000 0.844 36 S CB 1.914 65.092 63.200 -0.038 0.000 1.127 36 S HN 0.156 nan 8.310 nan 0.000 0.474 37 L N 2.178 123.366 121.223 -0.059 0.000 2.333 37 L HA 0.524 4.867 4.340 0.006 0.000 0.280 37 L C -0.271 176.577 176.870 -0.037 0.000 1.004 37 L CA -0.819 53.996 54.840 -0.042 0.000 0.820 37 L CB 1.609 43.623 42.059 -0.075 0.000 1.247 37 L HN 0.700 nan 8.230 nan 0.000 0.416 38 N N 2.738 121.430 118.700 -0.012 0.000 2.402 38 N HA -0.010 4.734 4.740 0.006 0.000 0.252 38 N C 0.440 175.947 175.510 -0.005 0.000 1.118 38 N CA -0.189 52.857 53.050 -0.008 0.000 0.945 38 N CB 0.926 39.414 38.487 0.002 0.000 1.147 38 N HN 0.595 nan 8.380 nan 0.000 0.495 39 D N 3.473 123.867 120.400 -0.009 0.000 2.363 39 D HA -0.102 4.541 4.640 0.006 0.000 0.220 39 D C 1.450 177.754 176.300 0.007 0.000 0.994 39 D CA 0.390 54.390 54.000 -0.001 0.000 0.890 39 D CB 0.160 40.958 40.800 -0.002 0.000 0.906 39 D HN 0.487 nan 8.370 nan 0.000 0.530 40 L N -0.547 120.680 121.223 0.006 0.000 2.270 40 L HA 0.101 4.445 4.340 0.006 0.000 0.210 40 L C 2.295 179.172 176.870 0.013 0.000 1.104 40 L CA 0.604 55.449 54.840 0.009 0.000 0.804 40 L CB -0.086 41.978 42.059 0.007 0.000 0.937 40 L HN -0.107 nan 8.230 nan 0.000 0.450 41 K N -0.438 119.970 120.400 0.014 0.000 2.335 41 K HA 0.274 4.597 4.320 0.006 0.000 0.195 41 K C 0.369 176.983 176.600 0.023 0.000 1.058 41 K CA 0.135 56.433 56.287 0.018 0.000 0.988 41 K CB 0.641 33.152 32.500 0.018 0.000 0.880 41 K HN 0.084 nan 8.250 nan 0.000 0.513 42 L N 1.113 122.349 121.223 0.022 0.000 2.334 42 L HA 0.247 4.591 4.340 0.006 0.000 0.272 42 L C -0.381 176.504 176.870 0.026 0.000 1.020 42 L CA -0.911 53.946 54.840 0.028 0.000 0.812 42 L CB 1.301 43.378 42.059 0.029 0.000 1.264 42 L HN -0.044 nan 8.230 nan 0.000 0.439 43 D N 3.342 123.761 120.400 0.031 0.000 2.453 43 D HA 0.341 4.984 4.640 0.006 0.000 0.223 43 D C -0.696 175.623 176.300 0.033 0.000 1.183 43 D CA -0.001 54.017 54.000 0.030 0.000 0.933 43 D CB 0.177 40.995 40.800 0.030 0.000 1.038 43 D HN 0.232 nan 8.370 nan 0.000 0.513 44 I N 2.824 123.415 120.570 0.035 0.000 2.433 44 I HA 0.340 4.514 4.170 0.006 0.000 0.292 44 I C 0.217 176.380 176.117 0.076 0.000 1.001 44 I CA -0.837 60.492 61.300 0.048 0.000 1.119 44 I CB 1.925 39.939 38.000 0.024 0.000 1.289 44 I HN -0.007 nan 8.210 nan 0.000 0.438 45 K N 6.187 126.646 120.400 0.098 0.000 2.507 45 K HA 0.333 4.656 4.320 0.006 0.000 0.251 45 K C -0.818 175.847 176.600 0.108 0.000 0.943 45 K CA -0.839 55.503 56.287 0.092 0.000 0.794 45 K CB 1.997 34.522 32.500 0.041 0.000 1.188 45 K HN 0.485 nan 8.250 nan 0.000 0.428 46 K N 5.026 125.475 120.400 0.082 0.000 2.447 46 K HA 0.095 4.418 4.320 0.006 0.000 0.281 46 K C -0.314 176.193 176.600 -0.155 0.000 1.031 46 K CA -0.072 56.096 56.287 -0.198 0.000 1.019 46 K CB 0.328 32.711 32.500 -0.196 0.000 0.918 46 K HN 0.537 nan 8.250 nan 0.000 0.476 47 I N 5.341 125.792 120.570 -0.198 0.000 2.379 47 I HA 0.036 4.209 4.170 0.006 0.000 0.290 47 I C 0.465 176.571 176.117 -0.019 0.000 1.063 47 I CA -0.210 61.044 61.300 -0.077 0.000 1.351 47 I CB 0.740 38.692 38.000 -0.080 0.000 1.410 47 I HN 0.459 nan 8.210 nan 0.000 0.505 48 K N 4.080 124.492 120.400 0.020 0.000 2.414 48 K HA 0.228 4.551 4.320 0.006 0.000 0.272 48 K C 1.126 177.782 176.600 0.093 0.000 0.993 48 K CA 0.988 57.289 56.287 0.024 0.000 0.964 48 K CB 0.393 32.901 32.500 0.013 0.000 0.925 48 K HN 0.918 nan 8.250 nan 0.000 0.487 49 G N 1.077 109.846 108.800 -0.052 0.000 2.159 49 G HA2 -0.278 3.685 3.960 0.006 0.000 0.256 49 G HA3 -0.278 3.685 3.960 0.006 0.000 0.256 49 G C -0.673 173.897 174.900 -0.551 0.000 0.977 49 G CA 0.102 45.060 45.100 -0.236 0.000 0.652 49 G HN 0.525 nan 8.290 nan 0.000 0.531 50 Y N -2.117 117.988 120.300 -0.324 0.000 2.609 50 Y HA 0.629 5.182 4.550 0.005 0.000 0.342 50 Y C 1.326 176.942 175.900 -0.474 0.000 1.058 50 Y CA -0.742 57.072 58.100 -0.476 0.000 1.055 50 Y CB 1.026 39.179 38.460 -0.512 0.000 1.292 50 Y HN 0.044 nan 8.280 nan 0.000 0.476 51 H N -0.443 118.541 119.070 -0.144 0.000 2.306 51 H HA 0.083 4.643 4.556 0.005 0.000 0.307 51 H C 0.208 175.491 175.328 -0.075 0.000 1.061 51 H CA 1.302 57.289 56.048 -0.102 0.000 1.359 51 H CB 0.294 30.006 29.762 -0.084 0.000 1.407 51 H HN 0.405 nan 8.280 nan 0.000 0.517 52 N N -0.052 118.702 118.700 0.091 0.000 2.451 52 N HA 0.036 4.779 4.740 0.006 0.000 0.271 52 N C -1.257 174.453 175.510 0.333 0.000 1.410 52 N CA -0.077 53.098 53.050 0.207 0.000 0.884 52 N CB 0.795 39.432 38.487 0.251 0.000 1.332 52 N HN 0.169 nan 8.380 nan 0.000 0.498 53 Y N 0.536 120.731 120.300 -0.175 0.000 2.320 53 Y HA 0.407 4.960 4.550 0.005 0.000 0.334 53 Y C -0.151 175.481 175.900 -0.448 0.000 1.055 53 Y CA -1.026 56.956 58.100 -0.197 0.000 1.143 53 Y CB 0.389 38.697 38.460 -0.253 0.000 1.193 53 Y HN -0.017 nan 8.280 nan 0.000 0.477 54 Y N 1.755 122.056 120.300 0.001 0.000 2.553 54 Y HA 0.577 5.130 4.550 0.005 0.000 0.347 54 Y C -0.082 175.758 175.900 -0.098 0.000 1.019 54 Y CA -1.458 56.616 58.100 -0.044 0.000 1.032 54 Y CB 1.793 40.217 38.460 -0.060 0.000 1.284 54 Y HN 0.392 nan 8.280 nan 0.000 0.466 55 R N 3.377 123.919 120.500 0.069 0.000 2.599 55 R HA 0.660 5.003 4.340 0.006 0.000 0.295 55 R C -1.963 174.356 176.300 0.031 0.000 0.963 55 R CA -0.433 55.673 56.100 0.010 0.000 0.883 55 R CB 0.984 31.268 30.300 -0.026 0.000 1.171 55 R HN 0.861 nan 8.270 nan 0.000 0.450 56 I N 3.670 124.254 120.570 0.024 0.000 2.378 56 I HA 0.433 4.607 4.170 0.006 0.000 0.291 56 I C 0.419 176.565 176.117 0.050 0.000 0.992 56 I CA -0.925 60.399 61.300 0.039 0.000 1.154 56 I CB 1.923 39.953 38.000 0.049 0.000 1.315 56 I HN 0.412 nan 8.210 nan 0.000 0.448 57 R N 5.040 125.565 120.500 0.042 0.000 2.202 57 R HA 0.528 4.872 4.340 0.006 0.000 0.334 57 R C -1.179 175.156 176.300 0.058 0.000 1.036 57 R CA -0.331 55.793 56.100 0.040 0.000 0.878 57 R CB 1.091 31.404 30.300 0.023 0.000 1.067 57 R HN 0.456 nan 8.270 nan 0.000 0.457 58 V N 5.369 125.332 119.914 0.081 0.000 2.289 58 V HA 0.353 4.476 4.120 0.006 0.000 0.272 58 V C 0.971 177.134 176.094 0.114 0.000 1.026 58 V CA 0.146 62.499 62.300 0.087 0.000 0.807 58 V CB 0.578 32.448 31.823 0.078 0.000 1.044 58 V HN 1.167 nan 8.190 nan 0.000 0.443 59 G N 5.469 114.325 108.800 0.094 0.000 2.565 59 G HA2 -0.367 3.597 3.960 0.006 0.000 0.295 59 G HA3 -0.367 3.597 3.960 0.006 0.000 0.295 59 G C 0.651 175.579 174.900 0.048 0.000 1.165 59 G CA 1.012 46.174 45.100 0.104 0.000 0.977 59 G HN 0.658 nan 8.290 nan 0.000 0.546 60 N N 0.056 118.769 118.700 0.022 0.000 2.336 60 N HA 0.331 5.074 4.740 0.006 0.000 0.189 60 N C -0.213 175.001 175.510 -0.494 0.000 1.113 60 N CA 0.081 52.960 53.050 -0.285 0.000 0.858 60 N CB 0.181 38.372 38.487 -0.493 0.000 0.970 60 N HN 0.401 nan 8.380 nan 0.000 0.471 61 Y N -0.029 120.162 120.300 -0.181 0.000 2.361 61 Y HA 0.450 5.003 4.550 0.005 0.000 0.332 61 Y C 0.145 176.003 175.900 -0.071 0.000 1.101 61 Y CA -0.877 57.152 58.100 -0.118 0.000 1.137 61 Y CB 1.556 39.981 38.460 -0.059 0.000 1.207 61 Y HN -0.225 nan 8.280 nan 0.000 0.463 62 S N 3.656 119.392 115.700 0.060 0.000 2.478 62 S HA 0.568 5.041 4.470 0.006 0.000 0.312 62 S C -0.636 174.007 174.600 0.072 0.000 1.094 62 S CA -0.700 57.520 58.200 0.035 0.000 1.081 62 S CB 0.490 63.668 63.200 -0.038 0.000 1.007 62 S HN 0.421 nan 8.310 nan 0.000 0.475 63 I N 2.605 123.234 120.570 0.098 0.000 2.325 63 I HA 0.401 4.574 4.170 0.006 0.000 0.291 63 I C 0.885 177.028 176.117 0.043 0.000 1.019 63 I CA -0.405 60.987 61.300 0.153 0.000 1.302 63 I CB 1.002 39.156 38.000 0.257 0.000 1.401 63 I HN 0.681 nan 8.210 nan 0.000 0.485 64 G N 7.818 116.626 108.800 0.013 0.000 2.347 64 G HA2 0.650 4.614 3.960 0.006 0.000 0.314 64 G HA3 0.650 4.614 3.960 0.006 0.000 0.314 64 G C -0.515 174.272 174.900 -0.188 0.000 1.126 64 G CA -0.410 44.613 45.100 -0.127 0.000 0.929 64 G HN 0.685 nan 8.290 nan 0.000 0.441 65 I N -0.841 119.580 120.570 -0.248 0.000 2.646 65 I HA 0.729 4.903 4.170 0.006 0.000 0.299 65 I C -0.652 175.339 176.117 -0.210 0.000 1.036 65 I CA -1.161 59.938 61.300 -0.335 0.000 1.074 65 I CB 2.765 40.457 38.000 -0.513 0.000 1.258 65 I HN 0.387 nan 8.210 nan 0.000 0.430 66 E N 4.516 124.602 120.200 -0.191 0.000 2.158 66 E HA 0.503 4.856 4.350 0.006 0.000 0.271 66 E C -1.635 174.965 176.600 0.000 0.000 0.911 66 E CA -0.831 55.577 56.400 0.014 0.000 0.767 66 E CB 2.227 31.952 29.700 0.043 0.000 1.120 66 E HN 0.636 nan 8.360 nan 0.000 0.405 67 V N 5.323 125.306 119.914 0.114 0.000 2.294 67 V HA 0.202 4.325 4.120 0.006 0.000 0.272 67 V C -0.024 176.112 176.094 0.069 0.000 1.027 67 V CA -0.602 61.708 62.300 0.018 0.000 0.823 67 V CB 0.624 32.398 31.823 -0.082 0.000 1.030 67 V HN 0.651 nan 8.190 nan 0.000 0.457 68 N N 4.291 123.004 118.700 0.022 0.000 2.678 68 N HA 0.488 5.231 4.740 0.006 0.000 0.231 68 N C 0.962 176.472 175.510 0.000 0.000 1.038 68 N CA 0.613 53.678 53.050 0.024 0.000 0.932 68 N CB 0.617 39.114 38.487 0.016 0.000 1.176 68 N HN 0.884 nan 8.380 nan 0.000 0.511 69 G N 3.118 111.922 108.800 0.007 0.000 2.557 69 G HA2 -0.344 3.619 3.960 0.006 0.000 0.292 69 G HA3 -0.344 3.619 3.960 0.006 0.000 0.292 69 G C 0.385 175.272 174.900 -0.021 0.000 1.162 69 G CA 0.349 45.446 45.100 -0.005 0.000 0.964 69 G HN 0.577 nan 8.290 nan 0.000 0.541 70 D N 1.473 121.857 120.400 -0.027 0.000 2.354 70 D HA 0.194 4.837 4.640 0.006 0.000 0.209 70 D C 1.057 177.327 176.300 -0.051 0.000 1.015 70 D CA 1.108 55.085 54.000 -0.038 0.000 0.867 70 D CB 0.018 40.800 40.800 -0.030 0.000 0.933 70 D HN 0.369 nan 8.370 nan 0.000 0.520 71 T N 1.564 116.088 114.554 -0.049 0.000 2.761 71 T HA 0.347 4.700 4.350 0.006 0.000 0.296 71 T C 0.697 175.341 174.700 -0.094 0.000 0.934 71 T CA -0.176 61.885 62.100 -0.065 0.000 1.091 71 T CB 1.234 70.071 68.868 -0.052 0.000 0.896 71 T HN -0.078 nan 8.240 nan 0.000 0.515 72 I N 4.332 124.826 120.570 -0.127 0.000 2.321 72 I HA 0.414 4.588 4.170 0.006 0.000 0.291 72 I C -0.189 175.786 176.117 -0.237 0.000 0.998 72 I CA -0.623 60.562 61.300 -0.192 0.000 1.227 72 I CB 0.971 38.854 38.000 -0.194 0.000 1.368 72 I HN 0.472 nan 8.210 nan 0.000 0.466 73 I N 6.255 126.661 120.570 -0.274 0.000 2.382 73 I HA 0.301 4.474 4.170 0.006 0.000 0.286 73 I C -0.747 175.144 176.117 -0.377 0.000 1.002 73 I CA -0.454 60.681 61.300 -0.275 0.000 1.135 73 I CB 1.100 39.002 38.000 -0.163 0.000 1.288 73 I HN 0.315 nan 8.210 nan 0.000 0.448 74 F N 5.993 125.605 119.950 -0.563 0.000 2.438 74 F HA 0.371 4.901 4.527 0.005 0.000 0.360 74 F C 1.467 177.031 175.800 -0.393 0.000 1.118 74 F CA -0.008 57.622 58.000 -0.617 0.000 1.164 74 F CB 0.638 38.905 39.000 -1.221 0.000 1.131 74 F HN 0.432 nan 8.300 nan 0.000 0.527 75 R N 1.587 122.082 120.500 -0.009 0.000 2.121 75 R HA 0.288 4.631 4.340 0.006 0.000 0.206 75 R C 0.324 176.790 176.300 0.277 0.000 1.094 75 R CA 0.138 56.286 56.100 0.080 0.000 1.055 75 R CB 0.465 30.701 30.300 -0.107 0.000 0.964 75 R HN 0.364 nan 8.270 nan 0.000 0.473 76 R N 0.619 121.294 120.500 0.293 0.000 2.771 76 R HA 0.447 4.790 4.340 0.006 0.000 0.274 76 R C -1.319 175.108 176.300 0.212 0.000 0.987 76 R CA -0.740 55.478 56.100 0.197 0.000 0.908 76 R CB 2.611 32.888 30.300 -0.040 0.000 1.213 76 R HN -0.131 nan 8.270 nan 0.000 0.468 77 V N 2.386 122.306 119.914 0.009 0.000 2.482 77 V HA 0.572 4.696 4.120 0.006 0.000 0.295 77 V C -0.409 175.739 176.094 0.090 0.000 1.026 77 V CA -0.803 61.513 62.300 0.025 0.000 0.856 77 V CB 1.809 33.556 31.823 -0.127 0.000 1.001 77 V HN 0.498 nan 8.190 nan 0.000 0.424 78 L N 2.677 123.973 121.223 0.122 0.000 2.388 78 L HA 0.601 4.944 4.340 0.006 0.000 0.264 78 L C -0.406 176.454 176.870 -0.017 0.000 0.998 78 L CA -0.846 54.058 54.840 0.106 0.000 0.817 78 L CB 2.502 44.559 42.059 -0.003 0.000 1.338 78 L HN 0.703 nan 8.230 nan 0.000 0.414 79 H N 1.235 120.109 119.070 -0.325 0.000 2.707 79 H HA 0.117 4.676 4.556 0.005 0.000 0.359 79 H C 1.175 176.333 175.328 -0.283 0.000 1.113 79 H CA 0.314 55.952 56.048 -0.683 0.000 1.422 79 H CB 1.133 30.478 29.762 -0.693 0.000 1.443 79 H HN 0.504 nan 8.280 nan 0.000 0.591 80 R N 2.829 123.106 120.500 -0.371 0.000 2.159 80 R HA -0.248 4.096 4.340 0.006 0.000 0.252 80 R C 1.466 177.845 176.300 0.131 0.000 1.144 80 R CA 2.431 58.456 56.100 -0.126 0.000 0.961 80 R CB -0.010 30.202 30.300 -0.147 0.000 0.877 80 R HN 0.689 nan 8.270 nan 0.000 0.444 81 K N -0.669 119.971 120.400 0.400 0.000 2.148 81 K HA -0.026 4.297 4.320 0.006 0.000 0.204 81 K C 2.084 178.835 176.600 0.251 0.000 1.050 81 K CA 1.503 57.997 56.287 0.346 0.000 0.942 81 K CB 0.072 32.670 32.500 0.163 0.000 0.724 81 K HN 0.117 nan 8.250 nan 0.000 0.446 82 S N 1.166 116.971 115.700 0.174 0.000 2.436 82 S HA 0.032 4.505 4.470 0.006 0.000 0.228 82 S C 1.876 176.627 174.600 0.251 0.000 1.014 82 S CA 0.623 58.923 58.200 0.167 0.000 0.950 82 S CB -0.085 63.199 63.200 0.140 0.000 0.784 82 S HN 0.198 nan 8.310 nan 0.000 0.504 83 I N 0.110 120.771 120.570 0.153 0.000 2.315 83 I HA -0.147 4.026 4.170 0.006 0.000 0.248 83 I C 1.488 177.723 176.117 0.196 0.000 1.117 83 I CA 1.082 62.442 61.300 0.100 0.000 1.404 83 I CB -0.344 37.590 38.000 -0.108 0.000 1.071 83 I HN 0.241 nan 8.210 nan 0.000 0.419 84 Y N 0.919 121.357 120.300 0.229 0.000 2.736 84 Y HA -0.211 4.342 4.550 0.005 0.000 0.298 84 Y C 1.719 177.789 175.900 0.284 0.000 1.156 84 Y CA 0.919 59.188 58.100 0.282 0.000 1.384 84 Y CB -0.573 37.983 38.460 0.161 0.000 0.976 84 Y HN 0.242 nan 8.280 nan 0.000 0.556 85 D N -2.692 117.900 120.400 0.319 0.000 2.417 85 D HA -0.018 4.625 4.640 0.006 0.000 0.207 85 D C 0.379 176.651 176.300 -0.047 0.000 1.075 85 D CA 0.330 54.398 54.000 0.114 0.000 0.851 85 D CB -0.031 40.750 40.800 -0.032 0.000 0.976 85 D HN 0.326 nan 8.370 nan 0.000 0.505 86 Y N -0.100 120.164 120.300 -0.061 0.000 2.547 86 Y HA 0.193 4.746 4.550 0.005 0.000 0.325 86 Y C -0.198 175.461 175.900 -0.402 0.000 1.165 86 Y CA -0.055 57.904 58.100 -0.236 0.000 1.300 86 Y CB -0.594 37.680 38.460 -0.310 0.000 1.126 86 Y HN -0.225 nan 8.280 nan 0.000 0.513 87 F N 0.366 120.387 119.950 0.119 0.000 2.444 87 F HA 0.497 5.027 4.527 0.006 0.000 0.342 87 F C -1.352 174.483 175.800 0.058 0.000 1.121 87 F CA -2.601 55.458 58.000 0.098 0.000 0.997 87 F CB 0.424 39.481 39.000 0.096 0.000 1.130 87 F HN 0.015 nan 8.300 nan 0.000 0.454 88 P HA 0.000 nan 4.420 nan 0.000 0.216 88 P CA 0.000 63.177 63.100 0.128 0.000 0.800 88 P CB 0.000 31.765 31.700 0.108 0.000 0.726