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 1bnj_1_C DATA FIRST_RESID 4 DATA SEQUENCE INTFDGVADY LQTYHKLPDN YITKSEAQAL GWVASKGNLA DVAPGKSIGG DATA SEQUENCE DIFSNREGKL PGKSGRTWRE ADINYTSGFR NSDRILYSSD WLIYKTTDHY DATA SEQUENCE QTFTKIR 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.116 176.117 -0.002 0.000 1.063 4 I CA 0.000 61.283 61.300 -0.028 0.000 1.566 4 I CB 0.000 37.977 38.000 -0.038 0.000 1.214 5 N N 2.741 121.435 118.700 -0.009 0.000 2.301 5 N HA 0.054 4.794 4.740 -0.001 0.000 0.247 5 N C -0.311 175.167 175.510 -0.053 0.000 1.347 5 N CA -0.203 52.849 53.050 0.003 0.000 0.844 5 N CB 0.899 39.343 38.487 -0.071 0.000 1.332 5 N HN 0.632 nan 8.380 nan 0.000 0.494 6 T N -2.930 111.605 114.554 -0.033 0.000 2.943 6 T HA 0.485 4.835 4.350 -0.001 0.000 0.284 6 T C 0.942 175.627 174.700 -0.025 0.000 1.015 6 T CA -0.575 61.489 62.100 -0.060 0.000 1.042 6 T CB 0.673 69.549 68.868 0.015 0.000 1.055 6 T HN -0.129 nan 8.240 nan 0.000 0.500 7 F N 0.531 120.510 119.950 0.048 0.000 2.126 7 F HA -0.045 4.481 4.527 -0.001 0.000 0.299 7 F C 2.456 178.281 175.800 0.042 0.000 1.096 7 F CA 1.433 59.461 58.000 0.047 0.000 1.255 7 F CB -0.476 38.547 39.000 0.038 0.000 0.997 7 F HN 0.641 nan 8.300 nan 0.000 0.479 8 D N -0.334 120.199 120.400 0.222 0.000 2.123 8 D HA -0.095 4.545 4.640 -0.001 0.000 0.200 8 D C 2.495 178.855 176.300 0.101 0.000 0.976 8 D CA 1.414 55.493 54.000 0.131 0.000 0.831 8 D CB -0.595 40.263 40.800 0.097 0.000 0.974 8 D HN 0.353 nan 8.370 nan 0.000 0.469 9 G N 0.983 109.840 108.800 0.095 0.000 2.433 9 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.216 9 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.216 9 G C 1.866 176.833 174.900 0.111 0.000 1.186 9 G CA 0.715 45.869 45.100 0.090 0.000 0.779 9 G HN 0.203 nan 8.290 nan 0.000 0.543 10 V N 1.462 121.431 119.914 0.091 0.000 2.453 10 V HA -0.038 4.081 4.120 -0.001 0.000 0.247 10 V C 3.282 179.425 176.094 0.083 0.000 1.048 10 V CA 1.787 64.128 62.300 0.067 0.000 1.049 10 V CB -0.732 31.093 31.823 0.002 0.000 0.672 10 V HN 0.475 nan 8.190 nan 0.000 0.457 11 A N 0.084 122.965 122.820 0.102 0.000 1.902 11 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 11 A C 1.997 179.602 177.584 0.036 0.000 1.181 11 A CA 2.004 54.096 52.037 0.091 0.000 0.623 11 A CB -0.578 18.491 19.000 0.116 0.000 0.818 11 A HN 0.521 nan 8.150 nan 0.000 0.443 12 D N -1.844 118.575 120.400 0.032 0.000 2.144 12 D HA -0.129 4.510 4.640 -0.001 0.000 0.200 12 D C 1.637 177.866 176.300 -0.118 0.000 0.978 12 D CA 1.304 55.276 54.000 -0.046 0.000 0.833 12 D CB -0.382 40.402 40.800 -0.027 0.000 0.961 12 D HN 0.609 nan 8.370 nan 0.000 0.470 13 Y N 1.326 121.553 120.300 -0.122 0.000 2.163 13 Y HA -0.119 4.431 4.550 -0.001 0.000 0.288 13 Y C 2.259 178.028 175.900 -0.219 0.000 1.136 13 Y CA 1.192 59.223 58.100 -0.114 0.000 1.147 13 Y CB -0.374 38.100 38.460 0.024 0.000 0.987 13 Y HN -0.114 nan 8.280 nan 0.000 0.509 14 L N -0.079 121.167 121.223 0.038 0.000 2.042 14 L HA -0.294 4.046 4.340 -0.001 0.000 0.210 14 L C 2.496 179.042 176.870 -0.540 0.000 1.076 14 L CA 1.697 56.456 54.840 -0.136 0.000 0.749 14 L CB -0.505 41.530 42.059 -0.040 0.000 0.893 14 L HN 0.341 nan 8.230 nan 0.000 0.432 15 Q N -1.142 118.400 119.800 -0.429 0.000 2.230 15 Q HA -0.131 4.209 4.340 -0.001 0.000 0.202 15 Q C 2.057 177.543 176.000 -0.857 0.000 0.963 15 Q CA 1.811 57.285 55.803 -0.549 0.000 0.866 15 Q CB 0.046 28.647 28.738 -0.229 0.000 0.931 15 Q HN 0.568 nan 8.270 nan 0.000 0.452 16 T N -0.541 113.486 114.554 -0.879 0.000 2.852 16 T HA -0.067 4.282 4.350 -0.001 0.000 0.256 16 T C 1.027 174.973 174.700 -1.256 0.000 1.038 16 T CA 0.965 62.422 62.100 -1.070 0.000 1.141 16 T CB -0.161 67.957 68.868 -1.250 0.000 0.869 16 T HN 0.241 nan 8.240 nan 0.000 0.439 17 Y N 0.072 119.867 120.300 -0.841 0.000 2.458 17 Y HA 0.295 4.844 4.550 -0.001 0.000 0.254 17 Y C 0.529 176.142 175.900 -0.479 0.000 1.120 17 Y CA -1.104 56.615 58.100 -0.636 0.000 1.282 17 Y CB -0.619 37.414 38.460 -0.711 0.000 1.109 17 Y HN 0.408 nan 8.280 nan 0.000 0.526 18 H N 0.076 118.941 119.070 -0.342 0.000 2.826 18 H HA -0.184 4.371 4.556 -0.001 0.000 0.306 18 H C -0.242 175.146 175.328 0.100 0.000 1.235 18 H CA 0.798 56.593 56.048 -0.423 0.000 1.150 18 H CB -1.601 27.967 29.762 -0.324 0.000 1.409 18 H HN 0.442 nan 8.280 nan 0.000 0.420 19 K N -1.233 119.279 120.400 0.186 0.000 2.642 19 K HA 0.555 4.874 4.320 -0.001 0.000 0.290 19 K C -1.181 175.566 176.600 0.244 0.000 1.006 19 K CA -1.173 55.279 56.287 0.274 0.000 0.869 19 K CB 1.547 34.201 32.500 0.258 0.000 1.499 19 K HN 0.006 nan 8.250 nan 0.000 0.403 20 L N 1.496 122.781 121.223 0.104 0.000 2.453 20 L HA 0.390 4.729 4.340 -0.001 0.000 0.261 20 L C -1.980 174.848 176.870 -0.070 0.000 1.179 20 L CA -1.836 52.964 54.840 -0.067 0.000 0.813 20 L CB 0.323 42.245 42.059 -0.228 0.000 1.110 20 L HN 0.570 nan 8.230 nan 0.000 0.466 21 P HA -0.023 nan 4.420 nan 0.000 0.271 21 P C -0.200 177.039 177.300 -0.101 0.000 1.238 21 P CA -0.210 62.511 63.100 -0.631 0.000 0.794 21 P CB 0.446 31.729 31.700 -0.695 0.000 0.959 22 D N 0.040 120.368 120.400 -0.119 0.000 2.263 22 D HA -0.124 4.516 4.640 -0.001 0.000 0.208 22 D C 1.216 177.473 176.300 -0.072 0.000 0.971 22 D CA 0.940 54.911 54.000 -0.049 0.000 0.867 22 D CB -0.472 40.302 40.800 -0.043 0.000 0.929 22 D HN 0.504 nan 8.370 nan 0.000 0.492 23 N N -0.071 118.542 118.700 -0.146 0.000 2.515 23 N HA -0.156 4.583 4.740 -0.001 0.000 0.191 23 N C -0.173 175.108 175.510 -0.382 0.000 1.182 23 N CA 0.075 52.967 53.050 -0.263 0.000 0.879 23 N CB -0.230 38.055 38.487 -0.337 0.000 0.984 23 N HN 0.168 nan 8.380 nan 0.000 0.453 24 Y N 1.276 121.526 120.300 -0.083 0.000 2.361 24 Y HA 0.521 5.070 4.550 -0.001 0.000 0.332 24 Y C 0.721 176.591 175.900 -0.050 0.000 1.101 24 Y CA -1.033 57.027 58.100 -0.068 0.000 1.137 24 Y CB 1.360 39.791 38.460 -0.048 0.000 1.207 24 Y HN -0.042 nan 8.280 nan 0.000 0.463 25 I N -0.845 119.765 120.570 0.066 0.000 2.828 25 I HA 0.656 4.826 4.170 -0.001 0.000 0.302 25 I C -0.116 176.028 176.117 0.044 0.000 1.101 25 I CA -1.145 60.175 61.300 0.034 0.000 1.031 25 I CB 2.162 40.147 38.000 -0.026 0.000 1.231 25 I HN 0.558 nan 8.210 nan 0.000 0.427 26 T N 0.367 114.956 114.554 0.059 0.000 2.788 26 T HA 0.316 4.666 4.350 -0.001 0.000 0.287 26 T C 0.799 175.528 174.700 0.049 0.000 1.007 26 T CA -0.368 61.772 62.100 0.066 0.000 1.005 26 T CB 1.257 70.175 68.868 0.083 0.000 1.012 26 T HN 0.791 nan 8.240 nan 0.000 0.530 27 K N 0.454 120.905 120.400 0.086 0.000 2.026 27 K HA -0.122 4.197 4.320 -0.001 0.000 0.208 27 K C 2.828 179.558 176.600 0.216 0.000 1.048 27 K CA 1.714 58.106 56.287 0.175 0.000 0.929 27 K CB -0.463 32.206 32.500 0.283 0.000 0.713 27 K HN 0.793 nan 8.250 nan 0.000 0.439 28 S N 1.203 116.993 115.700 0.149 0.000 2.399 28 S HA -0.174 4.295 4.470 -0.001 0.000 0.231 28 S C 1.797 176.463 174.600 0.111 0.000 1.022 28 S CA 1.213 59.487 58.200 0.124 0.000 0.983 28 S CB -0.263 62.990 63.200 0.088 0.000 0.803 28 S HN 0.316 nan 8.310 nan 0.000 0.480 29 E N 1.729 121.983 120.200 0.090 0.000 2.107 29 E HA 0.084 4.434 4.350 -0.001 0.000 0.191 29 E C 2.440 179.088 176.600 0.081 0.000 0.982 29 E CA 0.834 57.277 56.400 0.071 0.000 0.809 29 E CB -0.393 29.337 29.700 0.050 0.000 0.756 29 E HN 0.697 nan 8.360 nan 0.000 0.459 30 A N 1.407 124.280 122.820 0.090 0.000 1.902 30 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 30 A C 2.080 179.828 177.584 0.273 0.000 1.181 30 A CA 1.412 53.517 52.037 0.114 0.000 0.623 30 A CB -0.468 18.499 19.000 -0.054 0.000 0.818 30 A HN 0.157 nan 8.150 nan 0.000 0.443 31 Q N -0.474 119.518 119.800 0.321 0.000 2.045 31 Q HA -0.204 4.136 4.340 -0.001 0.000 0.206 31 Q C 2.437 178.517 176.000 0.133 0.000 0.991 31 Q CA 1.792 57.736 55.803 0.236 0.000 0.851 31 Q CB -0.487 28.346 28.738 0.159 0.000 0.911 31 Q HN 0.676 nan 8.270 nan 0.000 0.418 32 A N 0.748 123.632 122.820 0.107 0.000 1.940 32 A HA -0.165 4.155 4.320 -0.001 0.000 0.219 32 A C 2.005 179.630 177.584 0.068 0.000 1.176 32 A CA 1.225 53.305 52.037 0.071 0.000 0.631 32 A CB -0.645 18.391 19.000 0.060 0.000 0.814 32 A HN 0.331 nan 8.150 nan 0.000 0.446 33 L N -1.881 119.392 121.223 0.084 0.000 2.465 33 L HA 0.105 4.444 4.340 -0.001 0.000 0.224 33 L C 1.737 178.657 176.870 0.082 0.000 1.145 33 L CA 0.722 55.605 54.840 0.072 0.000 0.834 33 L CB -0.031 42.068 42.059 0.066 0.000 0.944 33 L HN 0.640 nan 8.230 nan 0.000 0.451 34 G N -2.081 106.781 108.800 0.102 0.000 2.227 34 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.168 34 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.168 34 G C -0.201 174.777 174.900 0.130 0.000 1.006 34 G CA -0.483 44.667 45.100 0.084 0.000 0.684 34 G HN 0.194 nan 8.290 nan 0.000 0.489 35 W N 2.230 123.521 121.300 -0.015 0.000 2.417 35 W HA 0.466 5.126 4.660 -0.000 0.000 0.332 35 W C -0.121 176.387 176.519 -0.018 0.000 1.413 35 W CA -0.029 57.301 57.345 -0.024 0.000 1.299 35 W CB 0.671 30.113 29.460 -0.030 0.000 1.304 35 W HN 0.284 nan 8.180 nan 0.000 0.565 36 V N 9.430 129.020 119.914 -0.541 0.000 2.325 36 V HA 0.313 4.432 4.120 -0.001 0.000 0.280 36 V C 1.094 176.707 176.094 -0.801 0.000 1.016 36 V CA -0.250 61.697 62.300 -0.588 0.000 0.818 36 V CB 0.221 31.889 31.823 -0.258 0.000 1.019 36 V HN 0.851 nan 8.190 nan 0.000 0.434 37 A N 3.631 125.753 122.820 -1.163 0.000 1.884 37 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 37 A C 2.285 179.799 177.584 -0.117 0.000 1.197 37 A CA 2.710 54.332 52.037 -0.691 0.000 0.637 37 A CB -0.549 18.095 19.000 -0.594 0.000 0.827 37 A HN 0.712 nan 8.150 nan 0.000 0.450 38 S N -0.609 115.057 115.700 -0.057 0.000 2.465 38 S HA -0.119 4.350 4.470 -0.001 0.000 0.241 38 S C 1.459 176.183 174.600 0.207 0.000 1.000 38 S CA 1.761 60.048 58.200 0.146 0.000 0.964 38 S CB -0.173 63.054 63.200 0.046 0.000 0.763 38 S HN 0.646 nan 8.310 nan 0.000 0.512 39 K N 0.130 120.503 120.400 -0.046 0.000 2.373 39 K HA 0.271 4.590 4.320 -0.001 0.000 0.202 39 K C 0.916 177.250 176.600 -0.444 0.000 1.025 39 K CA 0.196 56.429 56.287 -0.090 0.000 1.115 39 K CB 0.601 33.059 32.500 -0.070 0.000 0.858 39 K HN 0.227 nan 8.250 nan 0.000 0.525 40 G N 3.221 111.469 108.800 -0.920 0.000 2.421 40 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.300 40 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.300 40 G C 0.159 174.862 174.900 -0.328 0.000 0.974 40 G CA 0.862 45.288 45.100 -1.123 0.000 1.062 40 G HN 0.546 nan 8.290 nan 0.000 0.514 41 N N -0.631 118.031 118.700 -0.063 0.000 2.251 41 N HA 0.190 4.930 4.740 -0.001 0.000 0.217 41 N C 1.668 177.289 175.510 0.184 0.000 1.124 41 N CA 0.215 53.297 53.050 0.053 0.000 0.843 41 N CB 0.120 38.632 38.487 0.042 0.000 1.024 41 N HN 0.397 nan 8.380 nan 0.000 0.501 42 L N 1.061 122.436 121.223 0.253 0.000 1.990 42 L HA -0.073 4.266 4.340 -0.001 0.000 0.213 42 L C 2.199 179.119 176.870 0.083 0.000 1.072 42 L CA 2.098 56.981 54.840 0.072 0.000 0.755 42 L CB -0.998 40.813 42.059 -0.413 0.000 0.889 42 L HN 0.282 nan 8.230 nan 0.000 0.432 43 A N -1.273 121.633 122.820 0.144 0.000 2.125 43 A HA -0.179 4.140 4.320 -0.001 0.000 0.219 43 A C 1.844 179.452 177.584 0.039 0.000 1.156 43 A CA 1.721 53.806 52.037 0.081 0.000 0.671 43 A CB -0.688 18.331 19.000 0.032 0.000 0.794 43 A HN 0.610 nan 8.150 nan 0.000 0.459 44 D N -0.515 119.913 120.400 0.047 0.000 2.213 44 D HA -0.053 4.586 4.640 -0.001 0.000 0.205 44 D C 2.082 178.403 176.300 0.035 0.000 0.961 44 D CA 1.690 55.709 54.000 0.032 0.000 0.853 44 D CB -0.176 40.641 40.800 0.028 0.000 0.967 44 D HN 0.495 nan 8.370 nan 0.000 0.496 45 V N -1.998 117.949 119.914 0.055 0.000 3.307 45 V HA 0.493 4.613 4.120 -0.001 0.000 0.253 45 V C 0.953 177.067 176.094 0.033 0.000 1.149 45 V CA 0.625 62.957 62.300 0.053 0.000 1.112 45 V CB -0.010 31.865 31.823 0.087 0.000 0.777 45 V HN 0.063 nan 8.190 nan 0.000 0.464 46 A N 1.031 123.863 122.820 0.019 0.000 3.266 46 A HA 0.734 5.054 4.320 -0.001 0.000 0.310 46 A C -2.931 174.643 177.584 -0.018 0.000 1.066 46 A CA -1.223 50.808 52.037 -0.009 0.000 0.839 46 A CB 0.077 19.059 19.000 -0.029 0.000 1.192 46 A HN 0.364 nan 8.150 nan 0.000 0.496 47 P HA 0.262 nan 4.420 nan 0.000 0.262 47 P C 1.246 178.522 177.300 -0.039 0.000 1.182 47 P CA 2.207 65.295 63.100 -0.020 0.000 0.761 47 P CB 0.752 32.440 31.700 -0.021 0.000 0.795 48 G N 1.367 110.138 108.800 -0.047 0.000 2.184 48 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.264 48 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.264 48 G C 0.155 174.993 174.900 -0.102 0.000 0.975 48 G CA -0.032 45.024 45.100 -0.073 0.000 0.642 48 G HN 0.511 nan 8.290 nan 0.000 0.536 49 K N 0.421 120.764 120.400 -0.095 0.000 2.098 49 K HA 0.719 5.038 4.320 -0.001 0.000 0.258 49 K C -0.244 176.253 176.600 -0.173 0.000 0.973 49 K CA -0.341 55.847 56.287 -0.166 0.000 0.898 49 K CB 1.764 34.178 32.500 -0.143 0.000 1.057 49 K HN 0.122 nan 8.250 nan 0.000 0.447 50 S N 1.170 116.669 115.700 -0.335 0.000 2.568 50 S HA 0.468 4.937 4.470 -0.001 0.000 0.293 50 S C -0.189 174.238 174.600 -0.288 0.000 1.089 50 S CA -0.828 57.154 58.200 -0.363 0.000 0.945 50 S CB 1.124 64.042 63.200 -0.469 0.000 1.077 50 S HN 0.316 nan 8.310 nan 0.000 0.485 51 I N 2.606 122.989 120.570 -0.310 0.000 2.496 51 I HA 0.551 4.721 4.170 -0.001 0.000 0.285 51 I C 0.932 177.124 176.117 0.125 0.000 1.080 51 I CA 0.568 61.755 61.300 -0.188 0.000 1.404 51 I CB 0.005 37.804 38.000 -0.336 0.000 1.403 51 I HN 0.826 nan 8.210 nan 0.000 0.539 52 G N 2.653 111.571 108.800 0.197 0.000 2.489 52 G HA2 0.507 4.466 3.960 -0.001 0.000 0.291 52 G HA3 0.507 4.466 3.960 -0.001 0.000 0.291 52 G C -0.059 174.938 174.900 0.161 0.000 1.487 52 G CA 0.161 45.375 45.100 0.191 0.000 0.795 52 G HN 0.952 nan 8.290 nan 0.000 0.513 53 G N -0.530 108.379 108.800 0.181 0.000 2.201 53 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.212 53 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.212 53 G C -0.082 174.904 174.900 0.143 0.000 0.994 53 G CA 0.407 45.634 45.100 0.211 0.000 0.644 53 G HN 0.819 nan 8.290 nan 0.000 0.508 54 D N 0.420 120.895 120.400 0.125 0.000 2.283 54 D HA 0.440 5.079 4.640 -0.001 0.000 0.248 54 D C 0.742 177.089 176.300 0.079 0.000 1.072 54 D CA -0.279 53.778 54.000 0.096 0.000 0.929 54 D CB 1.547 42.410 40.800 0.106 0.000 1.182 54 D HN 0.218 nan 8.370 nan 0.000 0.433 55 I N 1.306 121.909 120.570 0.055 0.000 2.618 55 I HA -0.036 4.133 4.170 -0.001 0.000 0.284 55 I C 0.055 176.232 176.117 0.100 0.000 1.146 55 I CA 0.095 61.423 61.300 0.047 0.000 1.425 55 I CB 0.252 38.254 38.000 0.005 0.000 1.383 55 I HN 0.176 nan 8.210 nan 0.000 0.562 56 F N 6.240 126.177 119.950 -0.023 0.000 2.411 56 F HA 0.249 4.775 4.527 -0.001 0.000 0.352 56 F C 1.195 176.976 175.800 -0.032 0.000 1.123 56 F CA 0.027 58.007 58.000 -0.034 0.000 1.044 56 F CB 1.640 40.632 39.000 -0.013 0.000 1.135 56 F HN 0.500 nan 8.300 nan 0.000 0.461 57 S N 3.738 118.979 115.700 -0.766 0.000 2.351 57 S HA -0.214 4.255 4.470 -0.001 0.000 0.220 57 S C 1.102 175.304 174.600 -0.663 0.000 1.035 57 S CA 2.109 59.927 58.200 -0.638 0.000 1.031 57 S CB -0.408 62.409 63.200 -0.638 0.000 0.928 57 S HN 0.905 nan 8.310 nan 0.000 0.433 58 N N -0.170 117.862 118.700 -1.112 0.000 2.776 58 N HA -0.142 4.598 4.740 -0.001 0.000 0.249 58 N C 0.555 175.911 175.510 -0.257 0.000 1.111 58 N CA 0.729 53.529 53.050 -0.417 0.000 0.711 58 N CB -1.239 37.110 38.487 -0.230 0.000 1.065 58 N HN 0.457 nan 8.380 nan 0.000 0.556 59 R N 0.304 120.636 120.500 -0.280 0.000 2.105 59 R HA -0.097 4.242 4.340 -0.001 0.000 0.239 59 R C 0.698 176.942 176.300 -0.093 0.000 1.135 59 R CA 1.544 57.546 56.100 -0.163 0.000 0.967 59 R CB -0.130 30.079 30.300 -0.153 0.000 0.861 59 R HN 0.604 nan 8.270 nan 0.000 0.442 60 E N -0.138 120.027 120.200 -0.057 0.000 2.465 60 E HA 0.097 4.446 4.350 -0.001 0.000 0.191 60 E C 0.621 177.213 176.600 -0.014 0.000 1.053 60 E CA 0.266 56.659 56.400 -0.012 0.000 0.869 60 E CB 0.445 30.167 29.700 0.038 0.000 0.977 60 E HN 0.462 nan 8.360 nan 0.000 0.483 61 G N 2.628 111.398 108.800 -0.050 0.000 2.225 61 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.267 61 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.267 61 G C 0.856 175.711 174.900 -0.075 0.000 1.024 61 G CA 0.794 45.855 45.100 -0.065 0.000 0.784 61 G HN 0.270 nan 8.290 nan 0.000 0.507 62 K N -1.146 119.212 120.400 -0.069 0.000 2.211 62 K HA 0.125 4.445 4.320 -0.001 0.000 0.203 62 K C 1.206 177.640 176.600 -0.277 0.000 1.050 62 K CA 0.662 56.924 56.287 -0.041 0.000 0.945 62 K CB 0.060 32.673 32.500 0.188 0.000 0.732 62 K HN 0.491 nan 8.250 nan 0.000 0.451 63 L N 1.484 122.371 121.223 -0.560 0.000 2.334 63 L HA 0.313 4.653 4.340 -0.001 0.000 0.272 63 L C -2.398 174.182 176.870 -0.483 0.000 1.020 63 L CA -2.716 51.552 54.840 -0.954 0.000 0.812 63 L CB 0.959 41.869 42.059 -1.914 0.000 1.264 63 L HN -0.187 nan 8.230 nan 0.000 0.439 64 P HA 0.042 nan 4.420 nan 0.000 0.260 64 P C -0.211 177.213 177.300 0.206 0.000 1.185 64 P CA 0.037 63.160 63.100 0.039 0.000 0.763 64 P CB 0.315 32.101 31.700 0.142 0.000 0.776 65 G N 2.644 111.511 108.800 0.112 0.000 2.410 65 G HA2 0.642 4.601 3.960 -0.001 0.000 0.330 65 G HA3 0.642 4.601 3.960 -0.001 0.000 0.330 65 G C -1.014 173.933 174.900 0.078 0.000 1.142 65 G CA -0.459 44.719 45.100 0.130 0.000 0.902 65 G HN 0.562 nan 8.290 nan 0.000 0.491 66 K N -0.291 120.140 120.400 0.051 0.000 2.610 66 K HA 0.375 4.695 4.320 -0.001 0.000 0.278 66 K C -0.431 176.161 176.600 -0.012 0.000 0.964 66 K CA -0.640 55.653 56.287 0.011 0.000 0.859 66 K CB 1.606 34.105 32.500 -0.002 0.000 1.434 66 K HN 0.769 nan 8.250 nan 0.000 0.410 67 S N 1.361 117.051 115.700 -0.017 0.000 2.516 67 S HA 0.398 4.867 4.470 -0.001 0.000 0.282 67 S C 0.980 175.553 174.600 -0.045 0.000 1.286 67 S CA 1.297 59.482 58.200 -0.026 0.000 1.066 67 S CB 0.197 63.385 63.200 -0.021 0.000 0.884 67 S HN 1.275 nan 8.310 nan 0.000 0.491 68 G N 3.262 112.029 108.800 -0.054 0.000 2.176 68 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.253 68 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.253 68 G C 0.119 174.948 174.900 -0.118 0.000 0.979 68 G CA 0.222 45.278 45.100 -0.075 0.000 0.641 68 G HN 0.989 nan 8.290 nan 0.000 0.530 69 R N 1.498 121.921 120.500 -0.129 0.000 2.298 69 R HA 0.534 4.873 4.340 -0.001 0.000 0.310 69 R C 0.385 176.541 176.300 -0.240 0.000 1.068 69 R CA 0.631 56.594 56.100 -0.228 0.000 0.957 69 R CB 0.390 30.556 30.300 -0.223 0.000 1.003 69 R HN 0.364 nan 8.270 nan 0.000 0.454 70 T N 0.632 114.970 114.554 -0.359 0.000 2.908 70 T HA 0.497 4.847 4.350 -0.001 0.000 0.290 70 T C -0.881 173.544 174.700 -0.458 0.000 1.034 70 T CA -0.804 61.138 62.100 -0.263 0.000 1.010 70 T CB 1.059 69.832 68.868 -0.158 0.000 1.068 70 T HN 0.560 nan 8.240 nan 0.000 0.481 71 W N 0.722 121.925 121.300 -0.162 0.000 2.606 71 W HA 0.731 5.390 4.660 -0.001 0.000 0.332 71 W C 0.627 177.002 176.519 -0.240 0.000 1.052 71 W CA -0.905 56.326 57.345 -0.190 0.000 1.223 71 W CB 1.805 31.239 29.460 -0.043 0.000 1.383 71 W HN 0.567 nan 8.180 nan 0.000 0.524 72 R N 1.145 121.475 120.500 -0.283 0.000 2.912 72 R HA 0.546 4.886 4.340 -0.001 0.000 0.262 72 R C -0.716 175.422 176.300 -0.270 0.000 1.057 72 R CA -1.091 54.771 56.100 -0.397 0.000 0.981 72 R CB 2.516 32.333 30.300 -0.805 0.000 1.201 72 R HN 0.631 nan 8.270 nan 0.000 0.484 73 E N 0.039 120.250 120.200 0.018 0.000 2.392 73 E HA 0.804 5.154 4.350 -0.001 0.000 0.269 73 E C -1.650 175.097 176.600 0.246 0.000 0.924 73 E CA -1.255 55.254 56.400 0.182 0.000 0.784 73 E CB 2.160 32.000 29.700 0.233 0.000 1.292 73 E HN 0.548 nan 8.360 nan 0.000 0.447 74 A N 1.327 124.268 122.820 0.200 0.000 2.549 74 A HA 0.500 4.819 4.320 -0.001 0.000 0.297 74 A C -1.589 176.056 177.584 0.102 0.000 1.061 74 A CA -0.935 51.147 52.037 0.076 0.000 0.690 74 A CB 1.460 20.295 19.000 -0.274 0.000 1.287 74 A HN 0.610 nan 8.150 nan 0.000 0.402 75 D N 1.020 121.520 120.400 0.167 0.000 2.345 75 D HA 0.503 5.142 4.640 -0.001 0.000 0.247 75 D C -0.068 176.291 176.300 0.098 0.000 1.108 75 D CA 0.519 54.577 54.000 0.097 0.000 0.894 75 D CB 0.688 41.509 40.800 0.035 0.000 1.203 75 D HN 0.293 nan 8.370 nan 0.000 0.430 76 I N 2.196 122.723 120.570 -0.071 0.000 2.646 76 I HA 0.209 4.378 4.170 -0.001 0.000 0.299 76 I C 0.398 176.400 176.117 -0.190 0.000 1.036 76 I CA -0.622 60.528 61.300 -0.251 0.000 1.074 76 I CB 1.652 39.134 38.000 -0.864 0.000 1.258 76 I HN 0.392 nan 8.210 nan 0.000 0.430 77 N N 2.383 120.982 118.700 -0.168 0.000 2.708 77 N HA -0.295 4.445 4.740 -0.001 0.000 0.251 77 N C -0.472 175.016 175.510 -0.036 0.000 1.123 77 N CA 0.787 53.776 53.050 -0.101 0.000 0.739 77 N CB -1.631 36.797 38.487 -0.098 0.000 1.113 77 N HN 0.651 nan 8.380 nan 0.000 0.561 78 Y N 1.150 121.386 120.300 -0.105 0.000 2.304 78 Y HA 0.403 4.953 4.550 -0.001 0.000 0.328 78 Y C 1.769 177.612 175.900 -0.095 0.000 1.123 78 Y CA 0.987 59.036 58.100 -0.085 0.000 1.218 78 Y CB 0.930 39.335 38.460 -0.092 0.000 1.207 78 Y HN 0.165 nan 8.280 nan 0.000 0.495 79 T N -0.332 113.655 114.554 -0.944 0.000 3.176 79 T HA 0.342 4.691 4.350 -0.001 0.000 0.259 79 T C 0.062 174.258 174.700 -0.840 0.000 0.978 79 T CA 0.470 62.186 62.100 -0.640 0.000 1.050 79 T CB -0.443 68.237 68.868 -0.314 0.000 1.136 79 T HN 0.820 nan 8.240 nan 0.000 0.465 80 S N -0.766 114.374 115.700 -0.932 0.000 2.615 80 S HA 0.661 5.131 4.470 -0.001 0.000 0.268 80 S C 0.267 174.737 174.600 -0.218 0.000 1.146 80 S CA 0.137 58.040 58.200 -0.494 0.000 0.818 80 S CB 1.091 64.160 63.200 -0.218 0.000 1.111 80 S HN 1.884 nan 8.310 nan 0.000 0.465 81 G N 0.658 109.481 108.800 0.039 0.000 2.508 81 G HA2 -0.003 3.957 3.960 -0.001 0.000 0.220 81 G HA3 -0.003 3.957 3.960 -0.001 0.000 0.220 81 G C -0.651 174.358 174.900 0.181 0.000 1.287 81 G CA -0.321 44.833 45.100 0.090 0.000 0.916 81 G HN 1.166 nan 8.290 nan 0.000 0.574 82 F N 1.811 121.923 119.950 0.269 0.000 2.444 82 F HA 0.538 5.064 4.527 -0.001 0.000 0.331 82 F C 1.814 177.817 175.800 0.339 0.000 1.167 82 F CA 0.036 58.201 58.000 0.274 0.000 1.262 82 F CB 0.543 39.657 39.000 0.189 0.000 1.196 82 F HN 0.438 nan 8.300 nan 0.000 0.583 83 R N 1.597 122.375 120.500 0.462 0.000 2.643 83 R HA 0.099 4.439 4.340 -0.001 0.000 0.270 83 R C 0.118 176.614 176.300 0.326 0.000 1.061 83 R CA -0.506 55.774 56.100 0.301 0.000 1.107 83 R CB 0.235 30.643 30.300 0.180 0.000 0.999 83 R HN 0.688 nan 8.270 nan 0.000 0.460 84 N N -0.449 118.412 118.700 0.269 0.000 2.547 84 N HA 0.043 4.782 4.740 -0.001 0.000 0.301 84 N C -0.013 175.592 175.510 0.158 0.000 1.328 84 N CA -0.583 52.588 53.050 0.201 0.000 0.932 84 N CB 0.232 38.816 38.487 0.161 0.000 1.104 84 N HN 0.455 nan 8.380 nan 0.000 0.548 85 S N -3.036 112.729 115.700 0.109 0.000 2.754 85 S HA 0.277 4.746 4.470 -0.001 0.000 0.247 85 S C -1.046 173.496 174.600 -0.097 0.000 1.031 85 S CA -0.771 57.445 58.200 0.026 0.000 1.014 85 S CB -0.548 62.783 63.200 0.219 0.000 0.918 85 S HN 0.430 nan 8.310 nan 0.000 0.519 86 D N 2.763 123.141 120.400 -0.037 0.000 2.198 86 D HA 0.518 5.157 4.640 -0.001 0.000 0.245 86 D C 0.090 176.357 176.300 -0.057 0.000 1.079 86 D CA -0.211 53.801 54.000 0.020 0.000 0.854 86 D CB 0.955 41.771 40.800 0.027 0.000 1.148 86 D HN 0.169 nan 8.370 nan 0.000 0.456 87 R N 1.523 122.051 120.500 0.047 0.000 2.698 87 R HA 0.544 4.883 4.340 -0.001 0.000 0.275 87 R C -0.745 175.733 176.300 0.296 0.000 1.001 87 R CA -0.829 55.295 56.100 0.040 0.000 0.896 87 R CB 2.190 32.401 30.300 -0.149 0.000 1.218 87 R HN 0.438 nan 8.270 nan 0.000 0.462 88 I N 2.079 122.815 120.570 0.277 0.000 2.441 88 I HA 0.421 4.591 4.170 -0.001 0.000 0.295 88 I C -1.191 175.134 176.117 0.347 0.000 0.994 88 I CA -1.025 60.499 61.300 0.374 0.000 1.144 88 I CB 1.242 39.441 38.000 0.333 0.000 1.314 88 I HN 0.413 nan 8.210 nan 0.000 0.445 89 L N 8.371 129.818 121.223 0.373 0.000 2.356 89 L HA 0.482 4.822 4.340 -0.001 0.000 0.277 89 L C -1.366 175.858 176.870 0.589 0.000 0.996 89 L CA -0.479 54.560 54.840 0.332 0.000 0.822 89 L CB 1.504 43.559 42.059 -0.006 0.000 1.256 89 L HN 0.469 nan 8.230 nan 0.000 0.413 90 Y N 0.500 121.032 120.300 0.387 0.000 2.457 90 Y HA 0.839 5.389 4.550 -0.000 0.000 0.343 90 Y C -0.202 175.620 175.900 -0.130 0.000 0.994 90 Y CA -1.391 56.835 58.100 0.210 0.000 1.031 90 Y CB 1.252 39.830 38.460 0.197 0.000 1.246 90 Y HN 0.534 nan 8.280 nan 0.000 0.449 91 S N 0.438 115.766 115.700 -0.619 0.000 2.713 91 S HA 0.327 4.796 4.470 -0.001 0.000 0.283 91 S C 0.856 174.891 174.600 -0.942 0.000 1.161 91 S CA -0.172 57.331 58.200 -1.161 0.000 0.999 91 S CB 1.226 63.439 63.200 -1.645 0.000 1.039 91 S HN 1.029 nan 8.310 nan 0.000 0.548 92 S N -0.166 115.021 115.700 -0.855 0.000 2.474 92 S HA -0.108 4.362 4.470 -0.001 0.000 0.235 92 S C 0.751 174.808 174.600 -0.905 0.000 0.997 92 S CA 0.886 58.611 58.200 -0.793 0.000 0.949 92 S CB -0.726 62.187 63.200 -0.477 0.000 0.766 92 S HN 0.892 nan 8.310 nan 0.000 0.517 93 D N -0.832 119.119 120.400 -0.748 0.000 2.462 93 D HA 0.044 4.684 4.640 -0.001 0.000 0.221 93 D C -0.349 175.821 176.300 -0.217 0.000 1.173 93 D CA -0.788 52.957 54.000 -0.426 0.000 0.831 93 D CB -1.341 39.330 40.800 -0.216 0.000 1.001 93 D HN 0.579 nan 8.370 nan 0.000 0.499 94 W N 0.447 121.719 121.300 -0.047 0.000 5.121 94 W HA -0.229 4.431 4.660 0.000 0.000 0.372 94 W C -0.473 176.084 176.519 0.064 0.000 1.394 94 W CA -0.429 56.943 57.345 0.045 0.000 0.885 94 W CB -2.332 27.183 29.460 0.092 0.000 2.520 94 W HN 0.053 nan 8.180 nan 0.000 1.455 95 L N 1.640 122.952 121.223 0.148 0.000 2.395 95 L HA 0.539 4.879 4.340 -0.001 0.000 0.269 95 L C 0.989 178.107 176.870 0.413 0.000 1.133 95 L CA -0.715 54.286 54.840 0.269 0.000 0.812 95 L CB 0.470 42.747 42.059 0.364 0.000 1.125 95 L HN -0.053 nan 8.230 nan 0.000 0.452 96 I N 2.044 122.868 120.570 0.422 0.000 2.466 96 I HA 0.351 4.521 4.170 -0.001 0.000 0.289 96 I C -1.029 175.288 176.117 0.334 0.000 1.026 96 I CA -0.563 61.001 61.300 0.440 0.000 1.078 96 I CB 1.755 39.933 38.000 0.297 0.000 1.249 96 I HN 0.417 nan 8.210 nan 0.000 0.429 97 Y N 4.568 125.030 120.300 0.271 0.000 2.587 97 Y HA 0.575 5.125 4.550 -0.001 0.000 0.337 97 Y C 0.075 176.072 175.900 0.161 0.000 1.065 97 Y CA -0.885 57.309 58.100 0.156 0.000 1.126 97 Y CB 2.074 40.548 38.460 0.023 0.000 1.279 97 Y HN 0.481 nan 8.280 nan 0.000 0.489 98 K N -0.759 119.762 120.400 0.201 0.000 2.443 98 K HA 0.797 5.116 4.320 -0.001 0.000 0.251 98 K C -1.402 175.265 176.600 0.110 0.000 0.972 98 K CA -0.850 55.505 56.287 0.112 0.000 0.833 98 K CB 2.396 34.663 32.500 -0.388 0.000 1.317 98 K HN 0.568 nan 8.250 nan 0.000 0.441 99 T N -0.283 114.309 114.554 0.064 0.000 2.900 99 T HA 0.359 4.708 4.350 -0.001 0.000 0.295 99 T C -0.113 174.551 174.700 -0.061 0.000 1.044 99 T CA -0.273 61.724 62.100 -0.171 0.000 0.995 99 T CB 1.543 70.086 68.868 -0.542 0.000 1.072 99 T HN 0.812 nan 8.240 nan 0.000 0.473 100 T N -0.395 114.101 114.554 -0.096 0.000 3.091 100 T HA 0.258 4.608 4.350 -0.001 0.000 0.277 100 T C 0.033 174.707 174.700 -0.044 0.000 0.996 100 T CA -0.006 62.097 62.100 0.006 0.000 0.897 100 T CB -0.078 68.810 68.868 0.034 0.000 1.109 100 T HN 0.631 nan 8.240 nan 0.000 0.534 101 D N -0.274 120.053 120.400 -0.122 0.000 2.804 101 D HA 0.178 4.818 4.640 -0.001 0.000 0.308 101 D C 0.060 176.364 176.300 0.007 0.000 1.371 101 D CA -0.741 53.227 54.000 -0.052 0.000 0.823 101 D CB -1.076 39.683 40.800 -0.068 0.000 1.126 101 D HN 0.408 nan 8.370 nan 0.000 0.467 102 H N 0.021 118.973 119.070 -0.198 0.000 2.882 102 H HA -0.260 4.295 4.556 -0.001 0.000 0.314 102 H C -0.578 174.697 175.328 -0.087 0.000 1.270 102 H CA 0.782 56.716 56.048 -0.191 0.000 1.165 102 H CB -2.023 27.748 29.762 0.015 0.000 1.436 102 H HN 0.299 nan 8.280 nan 0.000 0.431 103 Y N -3.641 116.540 120.300 -0.199 0.000 4.798 103 Y HA -0.413 4.137 4.550 -0.001 0.000 0.237 103 Y C 1.752 177.435 175.900 -0.362 0.000 1.017 103 Y CA 1.298 59.211 58.100 -0.312 0.000 2.010 103 Y CB -2.026 36.514 38.460 0.134 0.000 1.582 103 Y HN 0.607 nan 8.280 nan 0.000 0.621 104 Q N 0.058 119.736 119.800 -0.203 0.000 2.123 104 Q HA 0.037 4.376 4.340 -0.001 0.000 0.196 104 Q C 1.120 176.984 176.000 -0.228 0.000 0.958 104 Q CA 1.534 57.276 55.803 -0.102 0.000 0.841 104 Q CB 0.365 29.086 28.738 -0.028 0.000 0.915 104 Q HN 0.603 nan 8.270 nan 0.000 0.455 105 T N -2.220 112.081 114.554 -0.422 0.000 2.906 105 T HA 0.652 5.001 4.350 -0.001 0.000 0.295 105 T C -0.781 173.538 174.700 -0.636 0.000 1.075 105 T CA -0.805 61.104 62.100 -0.319 0.000 1.005 105 T CB 1.367 70.168 68.868 -0.111 0.000 1.136 105 T HN -0.053 nan 8.240 nan 0.000 0.498 106 F N -0.311 119.647 119.950 0.013 0.000 2.620 106 F HA 0.727 5.253 4.527 -0.001 0.000 0.320 106 F C 0.248 176.087 175.800 0.065 0.000 1.069 106 F CA -0.815 57.209 58.000 0.040 0.000 0.953 106 F CB 2.810 41.845 39.000 0.059 0.000 1.322 106 F HN 0.639 nan 8.300 nan 0.000 0.479 107 T N 0.842 115.534 114.554 0.230 0.000 2.879 107 T HA 0.263 4.613 4.350 -0.001 0.000 0.290 107 T C -0.895 173.680 174.700 -0.209 0.000 0.993 107 T CA -0.975 61.135 62.100 0.017 0.000 0.975 107 T CB 1.667 70.487 68.868 -0.080 0.000 0.981 107 T HN 0.517 nan 8.240 nan 0.000 0.439 108 K N 3.165 123.275 120.400 -0.484 0.000 2.368 108 K HA 0.347 4.667 4.320 -0.001 0.000 0.282 108 K C 0.720 177.081 176.600 -0.398 0.000 1.035 108 K CA -0.220 55.510 56.287 -0.929 0.000 0.973 108 K CB 0.226 32.261 32.500 -0.774 0.000 0.957 108 K HN 0.743 nan 8.250 nan 0.000 0.474 109 I N -0.135 120.261 120.570 -0.290 0.000 4.526 109 I HA 0.312 4.481 4.170 -0.001 0.000 0.330 109 I C -0.102 175.982 176.117 -0.055 0.000 1.323 109 I CA -0.707 60.517 61.300 -0.126 0.000 1.218 109 I CB 0.449 38.392 38.000 -0.094 0.000 1.233 109 I HN 0.315 nan 8.210 nan 0.000 0.430 110 R N 0.000 120.480 120.500 -0.033 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.117 56.100 0.029 0.000 0.921 110 R CB 0.000 30.345 30.300 0.075 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535