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 1s5f_1_D DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.701 174.700 0.001 0.000 1.109 1 T CA 0.000 62.102 62.100 0.004 0.000 1.349 1 T CB 0.000 68.873 68.868 0.008 0.000 0.612 2 P HA 0.392 nan 4.420 nan 0.000 0.279 2 P C 0.091 177.393 177.300 0.004 0.000 1.239 2 P CA -0.432 62.670 63.100 0.004 0.000 0.789 2 P CB 1.008 32.717 31.700 0.015 0.000 0.933 3 Q N 1.294 121.094 119.800 -0.001 0.000 2.424 3 Q HA 0.070 4.409 4.340 -0.001 0.000 0.204 3 Q C 0.171 176.169 176.000 -0.002 0.000 0.933 3 Q CA 0.688 56.490 55.803 -0.001 0.000 0.929 3 Q CB -0.043 28.693 28.738 -0.004 0.000 1.037 3 Q HN 0.742 nan 8.270 nan 0.000 0.511 4 N N -2.368 116.330 118.700 -0.003 0.000 3.261 4 N HA 0.147 4.886 4.740 -0.001 0.000 0.248 4 N C 0.066 175.570 175.510 -0.009 0.000 1.498 4 N CA -0.658 52.388 53.050 -0.007 0.000 0.884 4 N CB 0.074 38.555 38.487 -0.010 0.000 1.428 4 N HN -0.149 nan 8.380 nan 0.000 0.517 5 I N -0.273 120.287 120.570 -0.016 0.000 2.286 5 I HA -0.216 3.953 4.170 -0.001 0.000 0.248 5 I C 1.064 177.165 176.117 -0.027 0.000 1.115 5 I CA 1.581 62.867 61.300 -0.025 0.000 1.392 5 I CB -0.161 37.817 38.000 -0.037 0.000 1.065 5 I HN 0.724 nan 8.210 nan 0.000 0.418 6 T N 0.318 114.856 114.554 -0.026 0.000 2.788 6 T HA -0.197 4.153 4.350 -0.001 0.000 0.268 6 T C 1.386 176.075 174.700 -0.019 0.000 1.044 6 T CA 1.747 63.830 62.100 -0.027 0.000 1.139 6 T CB -0.339 68.514 68.868 -0.027 0.000 0.867 6 T HN 0.365 nan 8.240 nan 0.000 0.454 7 D N 0.666 121.058 120.400 -0.013 0.000 2.117 7 D HA 0.005 4.644 4.640 -0.001 0.000 0.198 7 D C 1.969 178.270 176.300 0.003 0.000 0.982 7 D CA 0.383 54.377 54.000 -0.009 0.000 0.828 7 D CB -0.429 40.366 40.800 -0.008 0.000 0.967 7 D HN 0.196 nan 8.370 nan 0.000 0.464 8 L N -0.127 121.107 121.223 0.018 0.000 2.012 8 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 8 L C 2.267 179.210 176.870 0.122 0.000 1.073 8 L CA 1.488 56.368 54.840 0.068 0.000 0.748 8 L CB -0.340 41.752 42.059 0.055 0.000 0.891 8 L HN 0.114 nan 8.230 nan 0.000 0.431 9 c N -0.541 118.091 118.600 0.054 0.000 2.425 9 c HA -0.068 4.501 4.570 -0.001 0.000 0.277 9 c C 2.941 177.071 174.090 0.067 0.000 1.280 9 c CA 0.674 57.033 56.329 0.050 0.000 1.744 9 c CB -1.214 41.272 42.510 -0.041 0.000 1.989 9 c HN 0.699 nan 8.230 nan 0.000 0.491 10 A N -0.422 122.408 122.820 0.017 0.000 2.168 10 A HA -0.109 4.210 4.320 -0.001 0.000 0.215 10 A C 1.883 179.448 177.584 -0.032 0.000 1.152 10 A CA 1.083 53.116 52.037 -0.008 0.000 0.716 10 A CB -0.493 18.494 19.000 -0.022 0.000 0.794 10 A HN 0.753 nan 8.150 nan 0.000 0.465 11 E N -1.628 118.527 120.200 -0.076 0.000 2.427 11 E HA -0.018 4.331 4.350 -0.001 0.000 0.196 11 E C -0.763 175.574 176.600 -0.438 0.000 1.028 11 E CA 0.281 56.518 56.400 -0.271 0.000 0.864 11 E CB 0.039 29.498 29.700 -0.402 0.000 0.813 11 E HN 0.774 nan 8.360 nan 0.000 0.514 12 Y N -1.177 119.149 120.300 0.043 0.000 2.429 12 Y HA 0.165 4.714 4.550 -0.002 0.000 0.342 12 Y C 0.931 176.891 175.900 0.100 0.000 1.004 12 Y CA -0.766 57.395 58.100 0.100 0.000 1.075 12 Y CB 1.054 39.590 38.460 0.127 0.000 1.214 12 Y HN -0.084 nan 8.280 nan 0.000 0.455 13 H N 2.049 121.232 119.070 0.190 0.000 2.389 13 H HA -0.101 4.455 4.556 -0.001 0.000 0.299 13 H C 0.636 176.036 175.328 0.120 0.000 1.081 13 H CA 2.080 58.198 56.048 0.116 0.000 1.345 13 H CB 0.306 30.123 29.762 0.091 0.000 1.393 13 H HN 0.794 nan 8.280 nan 0.000 0.520 14 N N -0.115 118.744 118.700 0.266 0.000 2.376 14 N HA 0.048 4.787 4.740 -0.001 0.000 0.249 14 N C -0.790 174.812 175.510 0.153 0.000 1.140 14 N CA 0.145 53.329 53.050 0.224 0.000 0.870 14 N CB 0.653 39.333 38.487 0.322 0.000 1.124 14 N HN 0.193 nan 8.380 nan 0.000 0.505 15 T N -2.527 112.049 114.554 0.036 0.000 2.901 15 T HA 0.476 4.825 4.350 -0.001 0.000 0.293 15 T C -0.896 173.749 174.700 -0.092 0.000 1.084 15 T CA -0.788 61.268 62.100 -0.074 0.000 1.008 15 T CB 2.236 70.991 68.868 -0.187 0.000 1.170 15 T HN 0.373 nan 8.240 nan 0.000 0.509 16 Q N 0.428 120.161 119.800 -0.113 0.000 2.565 16 Q HA 0.676 5.015 4.340 -0.001 0.000 0.294 16 Q C -1.642 174.288 176.000 -0.117 0.000 1.005 16 Q CA -1.275 54.458 55.803 -0.117 0.000 0.771 16 Q CB 1.671 30.327 28.738 -0.136 0.000 1.486 16 Q HN 0.578 nan 8.270 nan 0.000 0.422 17 I N 1.676 122.162 120.570 -0.140 0.000 2.412 17 I HA 0.373 4.542 4.170 -0.001 0.000 0.296 17 I C -0.779 175.222 176.117 -0.194 0.000 0.987 17 I CA -0.577 60.656 61.300 -0.113 0.000 1.180 17 I CB 1.212 39.160 38.000 -0.086 0.000 1.340 17 I HN 0.712 nan 8.210 nan 0.000 0.455 18 H N 2.783 121.828 119.070 -0.042 0.000 2.466 18 H HA 0.395 4.950 4.556 -0.001 0.000 0.338 18 H C -0.376 174.890 175.328 -0.103 0.000 1.091 18 H CA -0.292 55.737 56.048 -0.031 0.000 1.207 18 H CB 1.445 31.219 29.762 0.021 0.000 1.466 18 H HN 0.385 nan 8.280 nan 0.000 0.493 19 T N 5.356 119.923 114.554 0.021 0.000 2.781 19 T HA 0.127 4.476 4.350 -0.001 0.000 0.305 19 T C 0.890 175.545 174.700 -0.074 0.000 1.001 19 T CA -0.615 61.461 62.100 -0.040 0.000 0.950 19 T CB 0.589 69.437 68.868 -0.033 0.000 0.955 19 T HN 0.310 nan 8.240 nan 0.000 0.471 20 L N 2.642 123.766 121.223 -0.165 0.000 2.286 20 L HA 0.236 4.575 4.340 -0.001 0.000 0.203 20 L C 1.026 177.822 176.870 -0.124 0.000 1.068 20 L CA 0.765 55.452 54.840 -0.256 0.000 0.811 20 L CB -1.429 40.246 42.059 -0.640 0.000 0.989 20 L HN 0.719 nan 8.230 nan 0.000 0.467 21 N N 1.481 120.134 118.700 -0.078 0.000 2.689 21 N HA -0.234 4.505 4.740 -0.001 0.000 0.263 21 N C -0.683 174.839 175.510 0.020 0.000 0.987 21 N CA 0.741 53.780 53.050 -0.018 0.000 0.782 21 N CB -0.647 37.833 38.487 -0.013 0.000 0.903 21 N HN 0.395 nan 8.380 nan 0.000 0.547 22 D N -0.669 119.768 120.400 0.060 0.000 2.745 22 D HA 0.189 4.829 4.640 -0.001 0.000 0.221 22 D C -0.997 175.483 176.300 0.301 0.000 1.237 22 D CA -0.876 53.217 54.000 0.155 0.000 0.781 22 D CB 1.012 41.910 40.800 0.163 0.000 1.575 22 D HN 0.221 nan 8.370 nan 0.000 0.482 23 K N 1.749 122.306 120.400 0.262 0.000 2.276 23 K HA 0.444 4.763 4.320 -0.001 0.000 0.259 23 K C 0.137 176.924 176.600 0.311 0.000 1.001 23 K CA -0.389 56.051 56.287 0.256 0.000 0.927 23 K CB 0.506 33.084 32.500 0.129 0.000 0.969 23 K HN 0.373 nan 8.250 nan 0.000 0.490 24 I N 2.804 123.460 120.570 0.143 0.000 2.587 24 I HA -0.056 4.113 4.170 -0.001 0.000 0.284 24 I C 0.719 176.927 176.117 0.152 0.000 1.134 24 I CA -0.003 61.222 61.300 -0.124 0.000 1.410 24 I CB 0.124 38.098 38.000 -0.043 0.000 1.392 24 I HN 0.671 nan 8.210 nan 0.000 0.545 25 F N 5.610 125.518 119.950 -0.070 0.000 2.293 25 F HA -0.035 4.491 4.527 -0.001 0.000 0.297 25 F C 1.212 177.068 175.800 0.094 0.000 1.089 25 F CA 0.596 58.634 58.000 0.063 0.000 1.377 25 F CB 0.315 39.336 39.000 0.035 0.000 1.051 25 F HN 0.539 nan 8.300 nan 0.000 0.511 26 S N -1.412 114.269 115.700 -0.030 0.000 2.535 26 S HA 0.373 4.842 4.470 -0.001 0.000 0.272 26 S C -1.560 172.827 174.600 -0.356 0.000 1.149 26 S CA -0.704 57.330 58.200 -0.277 0.000 0.888 26 S CB 1.211 64.331 63.200 -0.134 0.000 1.110 26 S HN 0.204 nan 8.310 nan 0.000 0.463 27 Y N 1.403 121.252 120.300 -0.750 0.000 2.409 27 Y HA 0.722 5.271 4.550 -0.002 0.000 0.343 27 Y C -0.968 174.734 175.900 -0.330 0.000 0.973 27 Y CA -0.194 57.597 58.100 -0.516 0.000 1.064 27 Y CB 2.371 40.455 38.460 -0.626 0.000 1.207 27 Y HN 0.877 nan 8.280 nan 0.000 0.452 28 T N 6.356 120.348 114.554 -0.937 0.000 2.928 28 T HA 0.377 4.726 4.350 -0.001 0.000 0.296 28 T C -1.514 172.738 174.700 -0.747 0.000 1.000 28 T CA -0.895 60.820 62.100 -0.641 0.000 0.989 28 T CB 1.141 69.804 68.868 -0.341 0.000 1.005 28 T HN 0.701 nan 8.240 nan 0.000 0.442 29 E N 0.911 120.808 120.200 -0.504 0.000 2.317 29 E HA 0.752 5.101 4.350 -0.001 0.000 0.270 29 E C -1.019 175.499 176.600 -0.136 0.000 0.885 29 E CA -1.038 55.189 56.400 -0.289 0.000 0.760 29 E CB 2.053 31.653 29.700 -0.166 0.000 1.227 29 E HN 0.382 nan 8.360 nan 0.000 0.434 30 S N 1.750 117.397 115.700 -0.088 0.000 2.521 30 S HA 0.347 4.816 4.470 -0.001 0.000 0.295 30 S C 0.033 174.616 174.600 -0.028 0.000 1.098 30 S CA -0.863 57.304 58.200 -0.054 0.000 0.999 30 S CB 0.949 64.117 63.200 -0.054 0.000 1.034 30 S HN 0.666 nan 8.310 nan 0.000 0.483 31 L N 3.040 124.251 121.223 -0.019 0.000 2.640 31 L HA 0.704 5.043 4.340 -0.001 0.000 0.230 31 L C 0.843 177.708 176.870 -0.009 0.000 1.123 31 L CA -0.044 54.790 54.840 -0.009 0.000 0.900 31 L CB -0.660 41.396 42.059 -0.004 0.000 1.146 31 L HN 0.599 nan 8.230 nan 0.000 0.484 32 A N 0.981 123.793 122.820 -0.014 0.000 2.483 32 A HA 0.506 4.826 4.320 -0.001 0.000 0.238 32 A C 1.011 178.590 177.584 -0.008 0.000 1.070 32 A CA 0.213 52.243 52.037 -0.011 0.000 0.770 32 A CB -0.474 18.517 19.000 -0.014 0.000 1.008 32 A HN 0.456 nan 8.150 nan 0.000 0.497 33 G N 0.107 108.904 108.800 -0.006 0.000 2.305 33 G HA2 0.396 4.355 3.960 -0.001 0.000 0.243 33 G HA3 0.396 4.355 3.960 -0.001 0.000 0.243 33 G C 0.721 175.619 174.900 -0.003 0.000 1.288 33 G CA 0.395 45.493 45.100 -0.004 0.000 0.901 33 G HN 1.585 nan 8.290 nan 0.000 0.516 34 K N 0.662 121.061 120.400 -0.001 0.000 3.407 34 K HA -0.151 4.168 4.320 -0.001 0.000 0.312 34 K C 1.009 177.609 176.600 0.001 0.000 1.302 34 K CA 1.696 57.983 56.287 0.001 0.000 0.931 34 K CB -1.472 31.028 32.500 -0.000 0.000 1.257 34 K HN 0.789 nan 8.250 nan 0.000 0.454 35 R N -0.181 120.317 120.500 -0.003 0.000 2.635 35 R HA 0.137 4.476 4.340 -0.001 0.000 0.393 35 R C -0.972 175.322 176.300 -0.010 0.000 1.070 35 R CA -0.254 55.842 56.100 -0.006 0.000 1.118 35 R CB 0.767 31.060 30.300 -0.012 0.000 1.341 35 R HN 0.406 nan 8.270 nan 0.000 0.628 36 E N 2.486 122.684 120.200 -0.004 0.000 1.861 36 E HA 0.174 4.523 4.350 -0.001 0.000 0.263 36 E C 0.592 177.190 176.600 -0.002 0.000 1.137 36 E CA 0.129 56.526 56.400 -0.005 0.000 0.944 36 E CB 0.387 30.087 29.700 0.000 0.000 1.092 36 E HN 0.287 nan 8.360 nan 0.000 0.420 37 M N -0.737 118.855 119.600 -0.014 0.000 2.779 37 M HA 0.883 5.362 4.480 -0.001 0.000 0.277 37 M C -1.419 174.855 176.300 -0.044 0.000 1.284 37 M CA -1.257 54.037 55.300 -0.011 0.000 0.801 37 M CB 1.748 34.345 32.600 -0.005 0.000 1.712 37 M HN 0.133 nan 8.290 nan 0.000 0.453 38 A N 0.907 123.703 122.820 -0.040 0.000 2.469 38 A HA 0.938 5.257 4.320 -0.001 0.000 0.299 38 A C -1.393 176.133 177.584 -0.097 0.000 1.098 38 A CA -0.801 51.158 52.037 -0.129 0.000 0.737 38 A CB 1.721 20.696 19.000 -0.042 0.000 1.312 38 A HN 0.836 nan 8.150 nan 0.000 0.414 39 I N 2.267 122.719 120.570 -0.196 0.000 2.571 39 I HA 0.322 4.491 4.170 -0.001 0.000 0.286 39 I C -0.655 175.385 176.117 -0.127 0.000 1.134 39 I CA -0.185 61.054 61.300 -0.102 0.000 1.052 39 I CB 1.699 39.636 38.000 -0.106 0.000 1.237 39 I HN 0.731 nan 8.210 nan 0.000 0.435 40 I N 2.999 123.570 120.570 0.001 0.000 2.525 40 I HA 0.814 4.984 4.170 -0.001 0.000 0.301 40 I C -0.138 175.979 176.117 -0.001 0.000 0.992 40 I CA -0.219 61.067 61.300 -0.022 0.000 1.162 40 I CB 2.136 40.138 38.000 0.003 0.000 1.332 40 I HN 0.555 nan 8.210 nan 0.000 0.458 41 T N 1.227 115.736 114.554 -0.074 0.000 2.907 41 T HA 0.666 5.015 4.350 -0.001 0.000 0.292 41 T C -0.732 173.904 174.700 -0.106 0.000 1.043 41 T CA -0.516 61.582 62.100 -0.002 0.000 1.003 41 T CB 1.656 70.558 68.868 0.056 0.000 1.084 41 T HN 0.474 nan 8.240 nan 0.000 0.483 42 F N 0.776 120.824 119.950 0.164 0.000 2.518 42 F HA 0.505 5.032 4.527 -0.001 0.000 0.338 42 F C 1.909 177.688 175.800 -0.035 0.000 1.065 42 F CA -1.343 56.752 58.000 0.159 0.000 1.012 42 F CB 1.662 40.756 39.000 0.157 0.000 1.297 42 F HN 0.789 nan 8.300 nan 0.000 0.489 43 K N -0.086 120.360 120.400 0.076 0.000 2.283 43 K HA -0.147 4.172 4.320 -0.001 0.000 0.202 43 K C 0.714 177.190 176.600 -0.207 0.000 1.048 43 K CA 1.896 57.974 56.287 -0.349 0.000 0.948 43 K CB -0.735 31.625 32.500 -0.233 0.000 0.742 43 K HN 0.804 nan 8.250 nan 0.000 0.458 44 N N -0.085 118.594 118.700 -0.035 0.000 2.571 44 N HA -0.017 4.722 4.740 -0.001 0.000 0.189 44 N C 1.058 176.538 175.510 -0.050 0.000 1.154 44 N CA 0.361 53.391 53.050 -0.034 0.000 0.907 44 N CB 0.191 38.681 38.487 0.006 0.000 0.977 44 N HN 0.406 nan 8.380 nan 0.000 0.449 45 G N 0.054 108.817 108.800 -0.063 0.000 2.234 45 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.235 45 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.235 45 G C 0.267 175.111 174.900 -0.092 0.000 0.997 45 G CA -0.057 44.996 45.100 -0.079 0.000 0.623 45 G HN 0.730 nan 8.290 nan 0.000 0.514 46 A N 0.822 123.601 122.820 -0.068 0.000 2.561 46 A HA 0.530 4.849 4.320 -0.001 0.000 0.251 46 A C 0.680 178.047 177.584 -0.360 0.000 1.062 46 A CA 1.743 53.636 52.037 -0.241 0.000 0.761 46 A CB 0.064 18.999 19.000 -0.108 0.000 0.986 46 A HN 0.833 nan 8.150 nan 0.000 0.510 47 T N 2.632 116.782 114.554 -0.673 0.000 2.856 47 T HA 0.713 5.062 4.350 -0.001 0.000 0.283 47 T C -0.872 173.307 174.700 -0.868 0.000 1.008 47 T CA 0.084 61.873 62.100 -0.519 0.000 0.997 47 T CB 0.560 69.259 68.868 -0.281 0.000 0.992 47 T HN 0.395 nan 8.240 nan 0.000 0.454 48 F N 1.280 121.247 119.950 0.028 0.000 2.613 48 F HA 0.511 5.037 4.527 -0.002 0.000 0.310 48 F C -0.154 175.680 175.800 0.057 0.000 1.085 48 F CA -1.118 56.919 58.000 0.062 0.000 0.945 48 F CB 2.073 41.138 39.000 0.108 0.000 1.298 48 F HN 0.479 nan 8.300 nan 0.000 0.455 49 Q N 0.311 120.278 119.800 0.279 0.000 2.394 49 Q HA 0.808 5.147 4.340 -0.001 0.000 0.273 49 Q C -1.949 174.167 176.000 0.193 0.000 1.089 49 Q CA -1.128 54.779 55.803 0.175 0.000 0.812 49 Q CB 2.601 31.416 28.738 0.127 0.000 1.353 49 Q HN 0.441 nan 8.270 nan 0.000 0.438 50 V N 2.541 122.539 119.914 0.139 0.000 2.320 50 V HA 0.135 4.254 4.120 -0.001 0.000 0.265 50 V C 0.048 176.208 176.094 0.111 0.000 1.048 50 V CA -0.391 61.991 62.300 0.137 0.000 0.865 50 V CB 0.387 32.275 31.823 0.109 0.000 1.043 50 V HN 0.803 nan 8.190 nan 0.000 0.474 51 E N 2.577 122.866 120.200 0.149 0.000 2.604 51 E HA -0.003 4.347 4.350 -0.001 0.000 0.267 51 E C -0.073 176.581 176.600 0.089 0.000 0.970 51 E CA -0.127 56.351 56.400 0.130 0.000 0.956 51 E CB 0.750 30.565 29.700 0.190 0.000 0.939 51 E HN 0.478 nan 8.360 nan 0.000 0.465 52 V N 5.749 125.705 119.914 0.070 0.000 2.584 52 V HA -0.046 4.073 4.120 -0.001 0.000 0.303 52 V C -1.911 174.232 176.094 0.082 0.000 1.035 52 V CA -0.860 61.469 62.300 0.050 0.000 1.172 52 V CB -0.042 31.802 31.823 0.036 0.000 0.896 52 V HN 0.644 nan 8.190 nan 0.000 0.486 53 P HA 0.263 nan 4.420 nan 0.000 0.262 53 P C 0.293 177.676 177.300 0.137 0.000 1.182 53 P CA 0.677 63.805 63.100 0.047 0.000 0.761 53 P CB 0.528 32.217 31.700 -0.019 0.000 0.795 54 G N 0.433 109.402 108.800 0.282 0.000 2.911 54 G HA2 0.378 4.338 3.960 -0.001 0.000 0.299 54 G HA3 0.378 4.338 3.960 -0.001 0.000 0.299 54 G C 0.512 175.449 174.900 0.061 0.000 1.283 54 G CA -0.133 45.034 45.100 0.112 0.000 0.805 54 G HN 0.333 nan 8.290 nan 0.000 0.548 55 S N -1.164 114.522 115.700 -0.023 0.000 2.562 55 S HA -0.041 4.428 4.470 -0.001 0.000 0.221 55 S C 1.727 176.267 174.600 -0.101 0.000 0.975 55 S CA 1.141 59.317 58.200 -0.040 0.000 0.918 55 S CB 0.085 63.263 63.200 -0.037 0.000 0.772 55 S HN 0.500 nan 8.310 nan 0.000 0.531 56 Q N 0.766 120.435 119.800 -0.219 0.000 2.297 56 Q HA 0.136 4.475 4.340 -0.001 0.000 0.204 56 Q C -0.054 175.732 176.000 -0.356 0.000 0.962 56 Q CA 0.956 56.551 55.803 -0.346 0.000 0.879 56 Q CB -0.559 27.850 28.738 -0.548 0.000 0.947 56 Q HN 0.752 nan 8.270 nan 0.000 0.462 57 H N 0.570 119.583 119.070 -0.094 0.000 2.527 57 H HA 0.322 4.877 4.556 -0.002 0.000 0.321 57 H C 0.306 175.617 175.328 -0.028 0.000 1.087 57 H CA -0.902 55.107 56.048 -0.066 0.000 1.337 57 H CB 1.030 30.761 29.762 -0.053 0.000 1.440 57 H HN 0.203 nan 8.280 nan 0.000 0.490 58 I N -0.466 120.173 120.570 0.114 0.000 3.156 58 I HA 0.102 4.271 4.170 -0.001 0.000 0.306 58 I C 0.419 176.579 176.117 0.072 0.000 1.048 58 I CA -0.584 60.761 61.300 0.075 0.000 1.207 58 I CB 0.959 38.998 38.000 0.065 0.000 1.456 58 I HN 0.555 nan 8.210 nan 0.000 0.616 59 D N 1.241 121.671 120.400 0.049 0.000 2.178 59 D HA -0.150 4.490 4.640 -0.001 0.000 0.202 59 D C 2.262 178.582 176.300 0.033 0.000 0.974 59 D CA 1.833 55.855 54.000 0.036 0.000 0.841 59 D CB 0.021 40.837 40.800 0.028 0.000 0.953 59 D HN 0.770 nan 8.370 nan 0.000 0.478 60 S N 0.401 116.126 115.700 0.042 0.000 2.453 60 S HA -0.111 4.358 4.470 -0.001 0.000 0.231 60 S C 1.799 176.423 174.600 0.041 0.000 1.005 60 S CA 0.487 58.711 58.200 0.040 0.000 0.949 60 S CB -0.174 63.055 63.200 0.048 0.000 0.774 60 S HN 0.248 nan 8.310 nan 0.000 0.510 61 Q N 0.478 120.308 119.800 0.050 0.000 2.311 61 Q HA 0.079 4.418 4.340 -0.001 0.000 0.203 61 Q C 1.810 177.789 176.000 -0.035 0.000 0.954 61 Q CA 0.699 56.522 55.803 0.033 0.000 0.885 61 Q CB -0.107 28.678 28.738 0.078 0.000 0.963 61 Q HN 0.382 nan 8.270 nan 0.000 0.471 62 K N 1.416 121.798 120.400 -0.031 0.000 2.009 62 K HA -0.207 4.112 4.320 -0.001 0.000 0.210 62 K C 2.394 178.974 176.600 -0.035 0.000 1.049 62 K CA 2.252 58.508 56.287 -0.051 0.000 0.929 62 K CB -0.458 32.031 32.500 -0.019 0.000 0.714 62 K HN 0.155 nan 8.250 nan 0.000 0.440 63 K N 0.189 120.582 120.400 -0.011 0.000 2.147 63 K HA 0.028 4.347 4.320 -0.001 0.000 0.205 63 K C 2.179 178.778 176.600 -0.002 0.000 1.049 63 K CA 1.742 58.027 56.287 -0.003 0.000 0.936 63 K CB -1.054 31.450 32.500 0.006 0.000 0.722 63 K HN 0.345 nan 8.250 nan 0.000 0.446 64 A N 0.241 123.061 122.820 -0.000 0.000 2.067 64 A HA 0.216 4.535 4.320 -0.001 0.000 0.217 64 A C 2.313 179.900 177.584 0.004 0.000 1.156 64 A CA 1.054 53.097 52.037 0.010 0.000 0.683 64 A CB -0.183 18.833 19.000 0.028 0.000 0.808 64 A HN 0.468 nan 8.150 nan 0.000 0.455 65 I N -0.339 120.215 120.570 -0.027 0.000 2.353 65 I HA -0.142 4.027 4.170 -0.001 0.000 0.248 65 I C 2.167 178.281 176.117 -0.005 0.000 1.119 65 I CA 0.848 62.127 61.300 -0.034 0.000 1.417 65 I CB -0.105 37.818 38.000 -0.127 0.000 1.078 65 I HN 0.229 nan 8.210 nan 0.000 0.421 66 E N 0.829 121.025 120.200 -0.007 0.000 2.107 66 E HA -0.139 4.210 4.350 -0.001 0.000 0.191 66 E C 2.245 178.855 176.600 0.017 0.000 0.982 66 E CA 0.837 57.242 56.400 0.008 0.000 0.809 66 E CB -0.220 29.482 29.700 0.003 0.000 0.756 66 E HN 0.467 nan 8.360 nan 0.000 0.459 67 R N 0.080 120.588 120.500 0.013 0.000 2.096 67 R HA -0.082 4.258 4.340 -0.001 0.000 0.235 67 R C 2.306 178.619 176.300 0.021 0.000 1.127 67 R CA 1.418 57.526 56.100 0.015 0.000 0.968 67 R CB -0.277 30.031 30.300 0.014 0.000 0.861 67 R HN 0.097 nan 8.270 nan 0.000 0.440 68 M N 1.260 120.878 119.600 0.030 0.000 2.175 68 M HA -0.104 4.375 4.480 -0.001 0.000 0.264 68 M C 1.528 177.865 176.300 0.061 0.000 1.063 68 M CA 1.733 57.059 55.300 0.043 0.000 1.119 68 M CB 0.070 32.702 32.600 0.053 0.000 1.377 68 M HN -0.123 nan 8.290 nan 0.000 0.415 69 K N -0.194 120.248 120.400 0.071 0.000 2.031 69 K HA -0.124 4.195 4.320 -0.001 0.000 0.205 69 K C 1.630 178.266 176.600 0.061 0.000 1.049 69 K CA 1.464 57.822 56.287 0.118 0.000 0.939 69 K CB -0.342 32.232 32.500 0.124 0.000 0.717 69 K HN 0.300 nan 8.250 nan 0.000 0.438 70 D N 0.386 120.801 120.400 0.025 0.000 2.133 70 D HA -0.167 4.473 4.640 -0.001 0.000 0.192 70 D C 1.866 178.142 176.300 -0.041 0.000 1.001 70 D CA 1.553 55.545 54.000 -0.015 0.000 0.844 70 D CB -0.526 40.271 40.800 -0.005 0.000 0.944 70 D HN 0.138 nan 8.370 nan 0.000 0.447 71 T N 0.739 115.284 114.554 -0.014 0.000 2.777 71 T HA -0.037 4.313 4.350 -0.001 0.000 0.266 71 T C 2.146 176.828 174.700 -0.030 0.000 1.040 71 T CA 0.497 62.588 62.100 -0.015 0.000 1.141 71 T CB -0.194 68.678 68.868 0.007 0.000 0.868 71 T HN 0.130 nan 8.240 nan 0.000 0.444 72 L N 0.406 121.618 121.223 -0.019 0.000 2.141 72 L HA 0.008 4.347 4.340 -0.001 0.000 0.209 72 L C 2.793 179.527 176.870 -0.227 0.000 1.094 72 L CA 1.083 55.914 54.840 -0.015 0.000 0.763 72 L CB -0.452 41.691 42.059 0.141 0.000 0.908 72 L HN 0.175 nan 8.230 nan 0.000 0.437 73 R N 0.542 120.763 120.500 -0.464 0.000 2.057 73 R HA -0.174 4.165 4.340 -0.001 0.000 0.229 73 R C 2.304 178.446 176.300 -0.264 0.000 1.136 73 R CA 1.490 57.152 56.100 -0.731 0.000 0.952 73 R CB -0.209 29.711 30.300 -0.632 0.000 0.848 73 R HN 0.148 nan 8.270 nan 0.000 0.430 74 I N 1.134 121.608 120.570 -0.160 0.000 2.394 74 I HA -0.073 4.096 4.170 -0.001 0.000 0.251 74 I C 2.032 178.111 176.117 -0.064 0.000 1.136 74 I CA 1.352 62.598 61.300 -0.089 0.000 1.425 74 I CB -0.280 37.681 38.000 -0.065 0.000 1.079 74 I HN 0.313 nan 8.210 nan 0.000 0.425 75 A N -0.249 122.545 122.820 -0.044 0.000 1.908 75 A HA -0.306 4.013 4.320 -0.001 0.000 0.218 75 A C 2.397 179.977 177.584 -0.006 0.000 1.181 75 A CA 2.067 54.097 52.037 -0.011 0.000 0.627 75 A CB -1.380 17.634 19.000 0.022 0.000 0.818 75 A HN 0.615 nan 8.150 nan 0.000 0.445 76 Y N 0.596 120.829 120.300 -0.112 0.000 2.145 76 Y HA -0.156 4.393 4.550 -0.002 0.000 0.286 76 Y C 1.886 177.734 175.900 -0.087 0.000 1.145 76 Y CA 1.932 59.972 58.100 -0.100 0.000 1.148 76 Y CB -0.347 38.038 38.460 -0.126 0.000 0.981 76 Y HN 0.204 nan 8.280 nan 0.000 0.507 77 L N -0.290 120.777 121.223 -0.261 0.000 2.141 77 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 77 L C 2.363 179.090 176.870 -0.237 0.000 1.094 77 L CA 1.761 56.423 54.840 -0.296 0.000 0.763 77 L CB -0.908 41.083 42.059 -0.113 0.000 0.908 77 L HN 0.392 nan 8.230 nan 0.000 0.437 78 T N -4.187 110.270 114.554 -0.161 0.000 3.129 78 T HA 0.026 4.375 4.350 -0.001 0.000 0.251 78 T C 0.671 175.304 174.700 -0.111 0.000 1.117 78 T CA -0.010 62.023 62.100 -0.112 0.000 1.034 78 T CB -0.134 68.693 68.868 -0.068 0.000 0.968 78 T HN 0.426 nan 8.240 nan 0.000 0.526 79 E N 0.274 120.381 120.200 -0.155 0.000 2.586 79 E HA -0.183 4.166 4.350 -0.001 0.000 0.259 79 E C 0.225 176.807 176.600 -0.030 0.000 1.107 79 E CA 0.059 56.395 56.400 -0.108 0.000 0.754 79 E CB -2.228 27.410 29.700 -0.103 0.000 1.335 79 E HN 0.837 nan 8.360 nan 0.000 0.411 80 A N 1.111 123.921 122.820 -0.016 0.000 2.492 80 A HA 0.188 4.507 4.320 -0.001 0.000 0.254 80 A C 0.460 178.077 177.584 0.054 0.000 1.091 80 A CA -0.057 51.988 52.037 0.013 0.000 0.768 80 A CB 0.498 19.503 19.000 0.009 0.000 1.028 80 A HN 0.088 nan 8.150 nan 0.000 0.498 81 K N 1.600 122.034 120.400 0.056 0.000 2.472 81 K HA 0.209 4.529 4.320 -0.001 0.000 0.280 81 K C 0.023 176.676 176.600 0.089 0.000 1.028 81 K CA -0.038 56.298 56.287 0.081 0.000 1.045 81 K CB 0.635 33.167 32.500 0.052 0.000 0.902 81 K HN 0.523 nan 8.250 nan 0.000 0.478 82 V N 3.507 123.505 119.914 0.141 0.000 2.432 82 V HA 0.117 4.237 4.120 -0.001 0.000 0.275 82 V C 1.655 177.762 176.094 0.021 0.000 1.043 82 V CA -0.058 62.308 62.300 0.110 0.000 0.925 82 V CB 1.328 33.290 31.823 0.232 0.000 0.985 82 V HN 0.935 nan 8.190 nan 0.000 0.466 83 E N 4.031 124.228 120.200 -0.006 0.000 2.022 83 E HA 0.081 4.431 4.350 -0.001 0.000 0.190 83 E C 0.323 176.883 176.600 -0.067 0.000 0.973 83 E CA 0.769 57.151 56.400 -0.031 0.000 0.816 83 E CB 0.434 30.122 29.700 -0.020 0.000 0.781 83 E HN 0.616 nan 8.360 nan 0.000 0.456 84 K N -0.138 120.221 120.400 -0.069 0.000 2.443 84 K HA 0.525 4.844 4.320 -0.001 0.000 0.251 84 K C -1.213 175.318 176.600 -0.116 0.000 0.972 84 K CA -0.583 55.652 56.287 -0.088 0.000 0.833 84 K CB 2.269 34.732 32.500 -0.063 0.000 1.317 84 K HN -0.009 nan 8.250 nan 0.000 0.441 85 L N 1.341 122.477 121.223 -0.145 0.000 2.381 85 L HA 0.411 4.750 4.340 -0.001 0.000 0.274 85 L C -0.720 176.077 176.870 -0.120 0.000 0.988 85 L CA -0.965 53.764 54.840 -0.184 0.000 0.824 85 L CB 1.882 43.697 42.059 -0.405 0.000 1.263 85 L HN 0.680 nan 8.230 nan 0.000 0.410 86 c N 4.907 123.421 118.600 -0.143 0.000 2.527 86 c HA 0.713 5.282 4.570 -0.001 0.000 0.396 86 c C 0.216 174.165 174.090 -0.235 0.000 1.289 86 c CA -0.308 55.912 56.329 -0.181 0.000 2.047 86 c CB 0.051 42.427 42.510 -0.224 0.000 2.568 86 c HN 0.625 nan 8.230 nan 0.000 0.573 87 V N 4.604 124.396 119.914 -0.204 0.000 2.971 87 V HA 0.618 4.738 4.120 -0.001 0.000 0.309 87 V C -0.949 175.021 176.094 -0.208 0.000 1.130 87 V CA -0.919 61.302 62.300 -0.132 0.000 0.964 87 V CB 1.486 33.445 31.823 0.226 0.000 1.029 87 V HN 0.941 nan 8.190 nan 0.000 0.427 88 W N 3.902 125.205 121.300 0.004 0.000 2.356 88 W HA 0.300 4.959 4.660 -0.001 0.000 0.311 88 W C 0.604 177.034 176.519 -0.149 0.000 1.328 88 W CA 0.065 57.380 57.345 -0.050 0.000 1.251 88 W CB 0.918 30.360 29.460 -0.030 0.000 1.280 88 W HN 1.042 nan 8.180 nan 0.000 0.524 89 N N 1.168 119.810 118.700 -0.097 0.000 2.268 89 N HA -0.148 4.591 4.740 -0.001 0.000 0.204 89 N C 0.503 175.931 175.510 -0.137 0.000 1.124 89 N CA 0.032 52.780 53.050 -0.504 0.000 0.838 89 N CB -0.504 37.631 38.487 -0.587 0.000 0.994 89 N HN 0.244 nan 8.380 nan 0.000 0.489 90 N N -0.451 118.266 118.700 0.028 0.000 2.362 90 N HA 0.061 4.800 4.740 -0.001 0.000 0.204 90 N C -0.318 175.237 175.510 0.075 0.000 1.166 90 N CA 0.160 53.246 53.050 0.061 0.000 0.831 90 N CB -0.302 38.224 38.487 0.065 0.000 1.008 90 N HN 0.431 nan 8.380 nan 0.000 0.472 91 K N -0.249 120.223 120.400 0.119 0.000 2.469 91 K HA 0.620 4.939 4.320 -0.001 0.000 0.254 91 K C -0.585 176.159 176.600 0.241 0.000 0.939 91 K CA -0.529 55.844 56.287 0.144 0.000 0.812 91 K CB 0.778 33.355 32.500 0.129 0.000 1.301 91 K HN 0.358 nan 8.250 nan 0.000 0.433 92 T N 0.778 115.426 114.554 0.157 0.000 2.779 92 T HA 0.743 5.092 4.350 -0.001 0.000 0.280 92 T C -2.035 172.706 174.700 0.067 0.000 0.987 92 T CA -1.576 60.596 62.100 0.120 0.000 0.966 92 T CB 1.003 69.907 68.868 0.060 0.000 0.933 92 T HN 0.513 nan 8.240 nan 0.000 0.442 93 P HA 0.302 nan 4.420 nan 0.000 0.274 93 P C -0.450 176.971 177.300 0.203 0.000 1.256 93 P CA -0.576 62.533 63.100 0.015 0.000 0.795 93 P CB 0.268 31.929 31.700 -0.064 0.000 1.038 94 H N -0.553 118.575 119.070 0.097 0.000 3.070 94 H HA 0.287 4.843 4.556 -0.002 0.000 0.313 94 H C 0.484 176.002 175.328 0.315 0.000 0.997 94 H CA -0.229 55.962 56.048 0.239 0.000 1.438 94 H CB -0.526 29.438 29.762 0.336 0.000 1.455 94 H HN 0.443 nan 8.280 nan 0.000 0.575 95 A N 4.936 128.016 122.820 0.434 0.000 2.363 95 A HA 0.336 4.655 4.320 -0.001 0.000 0.270 95 A C 0.458 178.287 177.584 0.408 0.000 1.121 95 A CA -0.631 51.660 52.037 0.423 0.000 0.800 95 A CB 0.015 19.288 19.000 0.453 0.000 1.052 95 A HN 0.729 nan 8.150 nan 0.000 0.493 96 I N 2.194 122.943 120.570 0.298 0.000 2.471 96 I HA 0.208 4.377 4.170 -0.001 0.000 0.286 96 I C 1.271 177.413 176.117 0.042 0.000 1.079 96 I CA 0.223 61.590 61.300 0.113 0.000 1.398 96 I CB 1.476 39.528 38.000 0.086 0.000 1.403 96 I HN 0.788 nan 8.210 nan 0.000 0.530 97 A N 5.240 127.853 122.820 -0.346 0.000 2.055 97 A HA 0.727 5.046 4.320 -0.001 0.000 0.205 97 A C 0.794 178.210 177.584 -0.281 0.000 1.235 97 A CA 0.707 52.369 52.037 -0.625 0.000 0.822 97 A CB 0.287 18.394 19.000 -1.488 0.000 0.903 97 A HN 0.747 nan 8.150 nan 0.000 0.473 98 A N -1.144 121.545 122.820 -0.219 0.000 2.602 98 A HA 0.730 5.049 4.320 -0.001 0.000 0.290 98 A C -1.413 176.114 177.584 -0.096 0.000 1.114 98 A CA -0.256 51.710 52.037 -0.119 0.000 0.683 98 A CB 0.725 19.660 19.000 -0.109 0.000 1.281 98 A HN 0.723 nan 8.150 nan 0.000 0.416 99 I N 0.670 121.205 120.570 -0.058 0.000 2.692 99 I HA 0.636 4.805 4.170 -0.001 0.000 0.293 99 I C -0.497 175.603 176.117 -0.029 0.000 1.200 99 I CA -0.163 61.110 61.300 -0.045 0.000 1.036 99 I CB 2.211 40.202 38.000 -0.015 0.000 1.258 99 I HN 0.975 nan 8.210 nan 0.000 0.421 100 S N 7.428 123.111 115.700 -0.029 0.000 2.568 100 S HA 0.790 5.259 4.470 -0.001 0.000 0.293 100 S C -0.920 173.676 174.600 -0.006 0.000 1.089 100 S CA -0.868 57.322 58.200 -0.017 0.000 0.945 100 S CB 2.137 65.323 63.200 -0.023 0.000 1.077 100 S HN 0.609 nan 8.310 nan 0.000 0.485 101 M N 1.753 121.353 119.600 0.001 0.000 2.393 101 M HA 0.799 5.278 4.480 -0.001 0.000 0.299 101 M C -0.830 175.473 176.300 0.006 0.000 1.103 101 M CA -0.605 54.701 55.300 0.011 0.000 0.910 101 M CB 2.233 34.843 32.600 0.017 0.000 1.659 101 M HN 1.119 nan 8.290 nan 0.000 0.445 102 A N 2.755 125.581 122.820 0.009 0.000 2.586 102 A HA 0.576 4.895 4.320 -0.001 0.000 0.296 102 A C -1.847 175.742 177.584 0.009 0.000 1.040 102 A CA -0.908 51.132 52.037 0.005 0.000 0.701 102 A CB 1.325 20.325 19.000 -0.000 0.000 1.277 102 A HN 0.950 nan 8.150 nan 0.000 0.413 103 N N 0.000 118.704 118.700 0.007 0.000 1.763 103 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 103 N CA 0.000 53.055 53.050 0.009 0.000 0.885 103 N CB 0.000 38.491 38.487 0.007 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667