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 1csu_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDANIK KNVLWDENNM SEYLTNPXKY IPGTKMAFGG CKKEKDRNDL DATA SEQUENCE ITYLKKATE 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 -5 T HA 0.000 nan 4.350 nan 0.000 0.228 -5 T C 0.000 174.751 174.700 0.086 0.000 1.109 -5 T CA 0.000 62.155 62.100 0.091 0.000 1.349 -5 T CB 0.000 68.955 68.868 0.145 0.000 0.612 -4 E N -0.262 120.014 120.200 0.125 0.000 2.904 -4 E HA 0.399 4.767 4.350 0.030 0.000 0.162 -4 E C -1.642 175.056 176.600 0.163 0.000 0.909 -4 E CA -0.253 56.211 56.400 0.106 0.000 1.368 -4 E CB 1.204 30.960 29.700 0.093 0.000 1.007 -4 E HN 0.428 nan 8.360 nan 0.000 0.451 -3 F N 1.247 121.204 119.950 0.010 0.000 2.569 -3 F HA 0.540 5.082 4.527 0.026 0.000 0.312 -3 F C -1.617 174.181 175.800 -0.004 0.000 1.109 -3 F CA -0.486 57.518 58.000 0.007 0.000 0.919 -3 F CB 1.200 40.204 39.000 0.007 0.000 1.211 -3 F HN -0.370 nan 8.300 nan 0.000 0.446 -2 K N 4.815 124.615 120.400 -0.999 0.000 2.468 -2 K HA 0.713 5.051 4.320 0.030 0.000 0.252 -2 K C -0.546 175.436 176.600 -1.030 0.000 0.932 -2 K CA -1.015 54.809 56.287 -0.773 0.000 0.794 -2 K CB 2.187 34.477 32.500 -0.349 0.000 1.241 -2 K HN 0.825 nan 8.250 nan 0.000 0.428 2 S N 0.289 116.006 115.700 0.028 0.000 2.410 2 S HA 0.556 5.044 4.470 0.030 0.000 0.304 2 S C 1.355 176.001 174.600 0.077 0.000 1.095 2 S CA 0.679 58.902 58.200 0.039 0.000 1.089 2 S CB 0.885 64.102 63.200 0.028 0.000 0.968 2 S HN 1.566 nan 8.310 nan 0.000 0.480 3 A N 6.126 128.999 122.820 0.089 0.000 1.969 3 A HA -0.031 4.307 4.320 0.030 0.000 0.218 3 A C 2.063 179.737 177.584 0.151 0.000 1.169 3 A CA 1.126 53.258 52.037 0.159 0.000 0.635 3 A CB -0.312 18.770 19.000 0.136 0.000 0.810 3 A HN 0.884 nan 8.150 nan 0.000 0.445 4 K N -0.170 120.278 120.400 0.080 0.000 2.026 4 K HA -0.158 4.180 4.320 0.030 0.000 0.208 4 K C 2.122 178.725 176.600 0.006 0.000 1.048 4 K CA 1.584 57.895 56.287 0.040 0.000 0.929 4 K CB -0.197 32.319 32.500 0.026 0.000 0.713 4 K HN 0.422 nan 8.250 nan 0.000 0.439 5 K N 0.853 121.265 120.400 0.020 0.000 2.057 5 K HA -0.123 4.214 4.320 0.030 0.000 0.207 5 K C 2.235 178.836 176.600 0.001 0.000 1.049 5 K CA 1.523 57.816 56.287 0.010 0.000 0.931 5 K CB -0.353 32.160 32.500 0.022 0.000 0.714 5 K HN 0.272 nan 8.250 nan 0.000 0.440 6 G N 0.109 108.931 108.800 0.037 0.000 2.418 6 G HA2 -0.259 3.719 3.960 0.030 0.000 0.217 6 G HA3 -0.259 3.719 3.960 0.030 0.000 0.217 6 G C 1.557 176.350 174.900 -0.178 0.000 1.158 6 G CA 0.857 45.999 45.100 0.068 0.000 0.771 6 G HN 0.423 nan 8.290 nan 0.000 0.545 7 A N 0.799 123.357 122.820 -0.437 0.000 1.908 7 A HA -0.085 4.253 4.320 0.030 0.000 0.218 7 A C 2.650 179.986 177.584 -0.413 0.000 1.181 7 A CA 2.890 54.339 52.037 -0.981 0.000 0.627 7 A CB -1.065 17.604 19.000 -0.551 0.000 0.818 7 A HN 0.583 nan 8.150 nan 0.000 0.445 8 T N -2.413 112.029 114.554 -0.187 0.000 2.985 8 T HA 0.096 4.464 4.350 0.030 0.000 0.266 8 T C 1.796 176.463 174.700 -0.055 0.000 1.076 8 T CA 1.078 63.126 62.100 -0.087 0.000 1.135 8 T CB -0.403 68.436 68.868 -0.049 0.000 0.890 8 T HN 0.253 nan 8.240 nan 0.000 0.480 9 L N -0.536 120.660 121.223 -0.045 0.000 2.027 9 L HA 0.126 4.484 4.340 0.030 0.000 0.206 9 L C 2.401 179.254 176.870 -0.028 0.000 1.074 9 L CA 1.453 56.286 54.840 -0.011 0.000 0.745 9 L CB -0.654 41.421 42.059 0.028 0.000 0.898 9 L HN 0.191 nan 8.230 nan 0.000 0.433 10 F N 1.006 120.852 119.950 -0.173 0.000 2.065 10 F HA -0.299 4.245 4.527 0.028 0.000 0.298 10 F C 2.502 178.234 175.800 -0.113 0.000 1.112 10 F CA 1.791 59.702 58.000 -0.149 0.000 1.212 10 F CB -0.147 38.743 39.000 -0.182 0.000 0.975 10 F HN -0.115 nan 8.300 nan 0.000 0.476 11 K N -0.705 119.722 120.400 0.044 0.000 2.032 11 K HA -0.189 4.149 4.320 0.030 0.000 0.209 11 K C 2.044 178.600 176.600 -0.073 0.000 1.048 11 K CA 2.196 58.486 56.287 0.004 0.000 0.927 11 K CB -0.774 31.739 32.500 0.021 0.000 0.712 11 K HN 0.483 nan 8.250 nan 0.000 0.441 12 T N -1.180 113.334 114.554 -0.067 0.000 3.023 12 T HA 0.041 4.409 4.350 0.030 0.000 0.266 12 T C 1.717 176.374 174.700 -0.071 0.000 1.093 12 T CA 0.405 62.474 62.100 -0.052 0.000 1.129 12 T CB 0.164 69.019 68.868 -0.022 0.000 0.899 12 T HN 0.056 nan 8.240 nan 0.000 0.491 13 R N -0.676 119.742 120.500 -0.137 0.000 2.394 13 R HA 0.379 4.737 4.340 0.030 0.000 0.220 13 R C 1.425 177.496 176.300 -0.381 0.000 0.887 13 R CA 0.442 56.450 56.100 -0.154 0.000 1.034 13 R CB -0.054 30.189 30.300 -0.095 0.000 1.179 13 R HN 0.451 nan 8.270 nan 0.000 0.561 14 C N -0.189 118.748 119.300 -0.606 0.000 3.449 14 C HA 0.232 4.710 4.460 0.030 0.000 0.404 14 C C 2.153 176.736 174.990 -0.677 0.000 1.383 14 C CA -0.461 58.084 59.018 -0.788 0.000 1.936 14 C CB -0.481 26.417 27.740 -1.403 0.000 2.738 14 C HN 0.206 nan 8.230 nan 0.000 0.663 15 L N 2.031 122.883 121.223 -0.618 0.000 2.127 15 L HA -0.181 4.177 4.340 0.030 0.000 0.211 15 L C 2.685 179.500 176.870 -0.092 0.000 1.089 15 L CA 1.919 56.632 54.840 -0.211 0.000 0.757 15 L CB -0.781 41.255 42.059 -0.038 0.000 0.899 15 L HN 0.465 nan 8.230 nan 0.000 0.434 16 Q N -1.437 118.290 119.800 -0.122 0.000 2.173 16 Q HA -0.257 4.101 4.340 0.030 0.000 0.208 16 Q C 1.572 177.527 176.000 -0.074 0.000 0.989 16 Q CA 2.329 58.090 55.803 -0.071 0.000 0.872 16 Q CB -0.088 28.613 28.738 -0.063 0.000 0.909 16 Q HN 0.663 nan 8.270 nan 0.000 0.420 17 C N -0.356 118.872 119.300 -0.120 0.000 3.491 17 C HA 0.408 4.886 4.460 0.030 0.000 0.298 17 C C 0.095 174.922 174.990 -0.272 0.000 1.424 17 C CA -0.705 58.196 59.018 -0.196 0.000 1.772 17 C CB -0.332 27.241 27.740 -0.280 0.000 2.447 17 C HN 0.422 nan 8.230 nan 0.000 0.670 18 H N 0.193 119.242 119.070 -0.036 0.000 2.980 18 H HA 0.499 5.073 4.556 0.030 0.000 0.367 18 H C -0.467 174.995 175.328 0.223 0.000 1.206 18 H CA 0.248 56.338 56.048 0.070 0.000 1.126 18 H CB 2.076 31.891 29.762 0.087 0.000 1.838 18 H HN 0.223 nan 8.280 nan 0.000 0.552 19 T N -1.786 112.980 114.554 0.354 0.000 2.924 19 T HA 0.453 4.821 4.350 0.030 0.000 0.291 19 T C 0.817 175.623 174.700 0.176 0.000 1.045 19 T CA -0.460 61.790 62.100 0.249 0.000 1.015 19 T CB 1.412 70.361 68.868 0.136 0.000 1.103 19 T HN 0.377 nan 8.240 nan 0.000 0.496 20 V N -2.116 117.827 119.914 0.049 0.000 3.548 20 V HA 0.336 4.474 4.120 0.030 0.000 0.279 20 V C 0.691 176.848 176.094 0.106 0.000 1.446 20 V CA -0.160 62.118 62.300 -0.036 0.000 1.023 20 V CB -0.397 31.244 31.823 -0.304 0.000 0.820 20 V HN 0.991 nan 8.190 nan 0.000 0.438 21 E N 2.380 122.623 120.200 0.071 0.000 2.373 21 E HA 0.137 4.505 4.350 0.030 0.000 0.267 21 E C -0.140 176.380 176.600 -0.134 0.000 1.032 21 E CA -0.617 55.798 56.400 0.024 0.000 0.889 21 E CB 1.495 31.181 29.700 -0.024 0.000 0.984 21 E HN 0.484 nan 8.360 nan 0.000 0.425 22 K N 1.534 121.579 120.400 -0.591 0.000 2.453 22 K HA 0.125 4.463 4.320 0.030 0.000 0.280 22 K C 0.803 177.227 176.600 -0.293 0.000 1.045 22 K CA 1.076 56.907 56.287 -0.760 0.000 1.059 22 K CB -0.260 31.659 32.500 -0.968 0.000 0.901 22 K HN 0.795 nan 8.250 nan 0.000 0.475 23 G N 2.307 111.002 108.800 -0.174 0.000 2.157 23 G HA2 -0.205 3.773 3.960 0.030 0.000 0.248 23 G HA3 -0.205 3.773 3.960 0.030 0.000 0.248 23 G C 0.359 175.205 174.900 -0.090 0.000 0.979 23 G CA -0.187 44.844 45.100 -0.115 0.000 0.650 23 G HN 1.011 nan 8.290 nan 0.000 0.529 24 G N 0.474 109.226 108.800 -0.080 0.000 2.420 24 G HA2 0.701 4.678 3.960 0.030 0.000 0.284 24 G HA3 0.701 4.678 3.960 0.030 0.000 0.284 24 G C -1.742 173.113 174.900 -0.075 0.000 1.177 24 G CA -0.553 44.521 45.100 -0.043 0.000 0.841 24 G HN 0.282 nan 8.290 nan 0.000 0.527 25 P HA 0.241 nan 4.420 nan 0.000 0.281 25 P C -0.653 176.624 177.300 -0.038 0.000 1.264 25 P CA -0.613 62.424 63.100 -0.104 0.000 0.824 25 P CB 1.108 32.782 31.700 -0.044 0.000 1.092 26 H N 0.798 119.889 119.070 0.036 0.000 2.707 26 H HA 0.278 4.852 4.556 0.030 0.000 0.359 26 H C 0.862 176.211 175.328 0.035 0.000 1.113 26 H CA 0.343 56.410 56.048 0.033 0.000 1.422 26 H CB 0.851 30.688 29.762 0.124 0.000 1.443 26 H HN 0.392 nan 8.280 nan 0.000 0.591 27 K N 0.882 121.364 120.400 0.137 0.000 2.673 27 K HA 0.221 4.559 4.320 0.030 0.000 0.299 27 K C 1.647 178.284 176.600 0.062 0.000 0.969 27 K CA -0.592 55.735 56.287 0.066 0.000 1.151 27 K CB 0.127 32.639 32.500 0.020 0.000 3.456 27 K HN 0.088 nan 8.250 nan 0.000 1.144 28 V N 1.568 121.474 119.914 -0.014 0.000 2.287 28 V HA -0.132 4.006 4.120 0.030 0.000 0.248 28 V C 1.234 177.324 176.094 -0.006 0.000 1.053 28 V CA 1.973 64.266 62.300 -0.012 0.000 1.027 28 V CB -0.556 31.231 31.823 -0.060 0.000 0.646 28 V HN 0.685 nan 8.190 nan 0.000 0.447 29 G N -0.294 108.332 108.800 -0.290 0.000 2.471 29 G HA2 0.593 4.571 3.960 0.030 0.000 0.332 29 G HA3 0.593 4.571 3.960 0.030 0.000 0.332 29 G C -2.975 171.554 174.900 -0.618 0.000 1.176 29 G CA -1.293 43.437 45.100 -0.616 0.000 0.949 29 G HN 0.174 nan 8.290 nan 0.000 0.488 30 P HA 0.055 nan 4.420 nan 0.000 0.274 30 P C -0.092 177.243 177.300 0.058 0.000 1.237 30 P CA -0.680 61.999 63.100 -0.700 0.000 0.793 30 P CB 0.718 31.814 31.700 -1.006 0.000 0.977 31 N N 1.863 120.796 118.700 0.389 0.000 2.454 31 N HA -0.009 4.749 4.740 0.030 0.000 0.254 31 N C 0.335 175.927 175.510 0.137 0.000 1.228 31 N CA 0.095 53.285 53.050 0.232 0.000 0.900 31 N CB 0.305 38.875 38.487 0.138 0.000 1.089 31 N HN 0.310 nan 8.380 nan 0.000 0.449 32 L N 2.020 123.280 121.223 0.062 0.000 2.628 32 L HA 0.121 4.479 4.340 0.030 0.000 0.229 32 L C 0.582 177.405 176.870 -0.079 0.000 1.137 32 L CA -0.382 54.411 54.840 -0.078 0.000 0.909 32 L CB -0.703 41.229 42.059 -0.212 0.000 1.137 32 L HN 0.595 nan 8.230 nan 0.000 0.470 33 H N 1.034 120.069 119.070 -0.058 0.000 3.034 33 H HA 0.188 4.763 4.556 0.031 0.000 0.324 33 H C 1.290 176.594 175.328 -0.041 0.000 1.015 33 H CA 1.023 57.038 56.048 -0.055 0.000 1.429 33 H CB 0.605 30.346 29.762 -0.034 0.000 1.429 33 H HN 0.292 nan 8.280 nan 0.000 0.585 34 G N 4.279 112.880 108.800 -0.332 0.000 2.225 34 G HA2 -0.340 3.638 3.960 0.030 0.000 0.267 34 G HA3 -0.340 3.638 3.960 0.030 0.000 0.267 34 G C 1.123 175.961 174.900 -0.103 0.000 1.024 34 G CA 0.616 45.626 45.100 -0.151 0.000 0.784 34 G HN 0.682 nan 8.290 nan 0.000 0.507 35 I N -0.561 119.876 120.570 -0.222 0.000 2.493 35 I HA 0.246 4.434 4.170 0.030 0.000 0.254 35 I C 1.169 177.102 176.117 -0.306 0.000 1.160 35 I CA 0.243 61.351 61.300 -0.320 0.000 1.445 35 I CB -0.115 37.516 38.000 -0.615 0.000 1.086 35 I HN 0.195 nan 8.210 nan 0.000 0.433 36 F N 1.195 121.101 119.950 -0.074 0.000 2.495 36 F HA 0.424 4.967 4.527 0.026 0.000 0.365 36 F C 1.641 177.431 175.800 -0.018 0.000 1.090 36 F CA 0.526 58.508 58.000 -0.031 0.000 1.235 36 F CB 0.275 39.225 39.000 -0.083 0.000 1.119 36 F HN 0.158 nan 8.300 nan 0.000 0.562 37 G N 2.054 110.946 108.800 0.154 0.000 2.199 37 G HA2 -0.295 3.683 3.960 0.030 0.000 0.254 37 G HA3 -0.295 3.683 3.960 0.030 0.000 0.254 37 G C 0.481 175.355 174.900 -0.043 0.000 0.982 37 G CA -0.187 44.932 45.100 0.032 0.000 0.632 37 G HN 0.638 nan 8.290 nan 0.000 0.529 38 R N 0.333 120.839 120.500 0.010 0.000 2.500 38 R HA 0.578 4.936 4.340 0.030 0.000 0.277 38 R C 0.172 176.454 176.300 -0.031 0.000 1.026 38 R CA -0.571 55.551 56.100 0.037 0.000 1.058 38 R CB 0.357 30.716 30.300 0.099 0.000 1.078 38 R HN 0.454 nan 8.270 nan 0.000 0.509 39 H N -0.461 118.598 119.070 -0.018 0.000 2.495 39 H HA 0.154 4.727 4.556 0.028 0.000 0.350 39 H C 0.021 175.305 175.328 -0.073 0.000 1.202 39 H CA -0.254 55.704 56.048 -0.150 0.000 1.322 39 H CB 1.176 30.838 29.762 -0.166 0.000 1.544 39 H HN 0.624 nan 8.280 nan 0.000 0.565 40 S N 0.141 115.805 115.700 -0.060 0.000 2.572 40 S HA 0.302 4.790 4.470 0.030 0.000 0.279 40 S C 1.255 175.724 174.600 -0.218 0.000 1.341 40 S CA -0.140 58.090 58.200 0.051 0.000 1.043 40 S CB 0.335 63.507 63.200 -0.047 0.000 0.887 40 S HN 1.232 nan 8.310 nan 0.000 0.516 41 G N 1.615 110.031 108.800 -0.640 0.000 2.176 41 G HA2 -0.199 3.779 3.960 0.030 0.000 0.252 41 G HA3 -0.199 3.779 3.960 0.030 0.000 0.252 41 G C 0.336 174.851 174.900 -0.641 0.000 1.024 41 G CA 0.322 44.522 45.100 -1.499 0.000 0.755 41 G HN 0.717 nan 8.290 nan 0.000 0.507 42 Q N -1.163 118.525 119.800 -0.187 0.000 2.171 42 Q HA 0.488 4.846 4.340 0.030 0.000 0.218 42 Q C 1.103 177.227 176.000 0.207 0.000 0.822 42 Q CA 0.575 56.413 55.803 0.059 0.000 0.987 42 Q CB 1.066 29.836 28.738 0.053 0.000 1.144 42 Q HN 1.008 nan 8.270 nan 0.000 0.494 43 A N 2.303 125.352 122.820 0.383 0.000 2.409 43 A HA 0.277 4.615 4.320 0.030 0.000 0.262 43 A C 0.349 178.136 177.584 0.338 0.000 1.113 43 A CA -0.360 51.877 52.037 0.334 0.000 0.790 43 A CB 0.114 19.277 19.000 0.271 0.000 1.046 43 A HN 0.265 nan 8.150 nan 0.000 0.496 44 E N 1.693 122.065 120.200 0.287 0.000 2.349 44 E HA 0.524 4.892 4.350 0.030 0.000 0.265 44 E C 0.752 177.553 176.600 0.335 0.000 1.064 44 E CA -0.398 56.154 56.400 0.253 0.000 0.886 44 E CB 0.626 30.427 29.700 0.169 0.000 1.036 44 E HN 1.529 nan 8.360 nan 0.000 0.413 45 G N 0.766 109.706 108.800 0.233 0.000 2.148 45 G HA2 -0.329 3.649 3.960 0.030 0.000 0.254 45 G HA3 -0.329 3.649 3.960 0.030 0.000 0.254 45 G C -0.686 174.341 174.900 0.212 0.000 0.981 45 G CA 0.606 45.838 45.100 0.219 0.000 0.670 45 G HN 0.580 nan 8.290 nan 0.000 0.528 46 Y N 1.019 121.282 120.300 -0.062 0.000 2.364 46 Y HA 0.624 5.192 4.550 0.030 0.000 0.340 46 Y C 0.259 176.021 175.900 -0.230 0.000 0.975 46 Y CA -0.776 57.116 58.100 -0.347 0.000 1.089 46 Y CB 2.056 39.977 38.460 -0.900 0.000 1.192 46 Y HN 0.334 nan 8.280 nan 0.000 0.454 47 S N 6.747 121.856 115.700 -0.984 0.000 2.464 47 S HA 0.374 4.862 4.470 0.030 0.000 0.313 47 S C -1.078 173.190 174.600 -0.552 0.000 1.078 47 S CA -0.340 57.540 58.200 -0.534 0.000 1.096 47 S CB -0.650 62.341 63.200 -0.348 0.000 1.032 47 S HN 0.581 nan 8.310 nan 0.000 0.498 48 Y N 2.695 122.939 120.300 -0.093 0.000 2.298 48 Y HA 0.297 4.866 4.550 0.031 0.000 0.329 48 Y C 1.747 177.675 175.900 0.046 0.000 1.293 48 Y CA -0.170 58.002 58.100 0.119 0.000 1.388 48 Y CB 0.694 39.260 38.460 0.177 0.000 1.309 48 Y HN 0.674 nan 8.280 nan 0.000 0.544 49 T N -2.369 112.347 114.554 0.270 0.000 2.828 49 T HA 0.065 4.433 4.350 0.030 0.000 0.290 49 T C 0.622 175.400 174.700 0.131 0.000 1.019 49 T CA -0.699 61.493 62.100 0.153 0.000 1.031 49 T CB 0.740 69.693 68.868 0.143 0.000 1.001 49 T HN 0.541 nan 8.240 nan 0.000 0.531 50 D N 0.861 121.308 120.400 0.078 0.000 2.144 50 D HA -0.062 4.596 4.640 0.030 0.000 0.199 50 D C 2.372 178.699 176.300 0.044 0.000 0.984 50 D CA 1.633 55.663 54.000 0.050 0.000 0.834 50 D CB -0.820 39.998 40.800 0.030 0.000 0.955 50 D HN 0.743 nan 8.370 nan 0.000 0.465 51 A N 1.494 124.349 122.820 0.060 0.000 1.873 51 A HA -0.287 4.051 4.320 0.030 0.000 0.218 51 A C 2.044 179.658 177.584 0.051 0.000 1.193 51 A CA 2.033 54.103 52.037 0.054 0.000 0.629 51 A CB -0.867 18.181 19.000 0.081 0.000 0.826 51 A HN 0.270 nan 8.150 nan 0.000 0.447 52 N N 0.459 119.219 118.700 0.100 0.000 2.025 52 N HA -0.169 4.589 4.740 0.030 0.000 0.194 52 N C 1.790 177.281 175.510 -0.032 0.000 1.044 52 N CA 2.177 55.280 53.050 0.088 0.000 0.851 52 N CB -0.375 38.247 38.487 0.225 0.000 1.036 52 N HN 0.546 nan 8.380 nan 0.000 0.422 53 I N 0.810 121.343 120.570 -0.061 0.000 2.248 53 I HA -0.252 3.936 4.170 0.030 0.000 0.248 53 I C 2.193 178.253 176.117 -0.095 0.000 1.107 53 I CA 1.252 62.481 61.300 -0.119 0.000 1.373 53 I CB -0.209 37.746 38.000 -0.075 0.000 1.055 53 I HN 0.192 nan 8.210 nan 0.000 0.418 54 K N 0.489 120.851 120.400 -0.063 0.000 2.305 54 K HA -0.123 4.215 4.320 0.030 0.000 0.199 54 K C 2.047 178.598 176.600 -0.083 0.000 1.047 54 K CA 0.466 56.714 56.287 -0.065 0.000 0.976 54 K CB 0.063 32.538 32.500 -0.041 0.000 0.765 54 K HN 0.064 nan 8.250 nan 0.000 0.474 55 K N 1.834 122.180 120.400 -0.090 0.000 2.057 55 K HA -0.165 4.173 4.320 0.030 0.000 0.207 55 K C 0.534 177.043 176.600 -0.151 0.000 1.049 55 K CA 1.208 57.419 56.287 -0.126 0.000 0.931 55 K CB -0.181 32.242 32.500 -0.129 0.000 0.714 55 K HN 0.123 nan 8.250 nan 0.000 0.440 56 N N 0.290 118.900 118.700 -0.151 0.000 2.705 56 N HA -0.158 4.600 4.740 0.030 0.000 0.255 56 N C -1.238 174.184 175.510 -0.147 0.000 1.008 56 N CA 0.221 53.186 53.050 -0.142 0.000 0.742 56 N CB -0.651 37.753 38.487 -0.138 0.000 0.906 56 N HN 0.039 nan 8.380 nan 0.000 0.541 57 V N 1.771 121.480 119.914 -0.341 0.000 2.655 57 V HA 0.083 4.221 4.120 0.030 0.000 0.300 57 V C 0.968 176.664 176.094 -0.663 0.000 1.044 57 V CA -0.111 61.863 62.300 -0.543 0.000 1.095 57 V CB 1.485 32.715 31.823 -0.988 0.000 0.952 57 V HN 0.289 nan 8.190 nan 0.000 0.485 58 L N 5.723 126.644 121.223 -0.503 0.000 2.264 58 L HA 0.421 4.779 4.340 0.030 0.000 0.289 58 L C -0.686 175.915 176.870 -0.449 0.000 1.044 58 L CA -0.265 54.221 54.840 -0.590 0.000 0.807 58 L CB 0.830 42.539 42.059 -0.582 0.000 1.192 58 L HN 0.776 nan 8.230 nan 0.000 0.425 59 W N 5.597 126.787 121.300 -0.185 0.000 2.605 59 W HA 0.234 4.914 4.660 0.034 0.000 0.327 59 W C 0.194 176.716 176.519 0.005 0.000 1.332 59 W CA -0.571 56.685 57.345 -0.150 0.000 1.403 59 W CB 0.412 29.691 29.460 -0.303 0.000 1.452 59 W HN 0.579 nan 8.180 nan 0.000 0.503 60 D N -0.251 120.346 120.400 0.328 0.000 2.547 60 D HA 0.202 4.860 4.640 0.030 0.000 0.231 60 D C 0.727 177.183 176.300 0.261 0.000 1.099 60 D CA -0.826 53.340 54.000 0.276 0.000 0.901 60 D CB 0.999 41.850 40.800 0.086 0.000 1.478 60 D HN 0.480 nan 8.370 nan 0.000 0.471 61 E N 0.547 120.722 120.200 -0.041 0.000 2.219 61 E HA -0.283 4.085 4.350 0.030 0.000 0.198 61 E C 0.903 177.327 176.600 -0.293 0.000 0.998 61 E CA 1.211 57.373 56.400 -0.397 0.000 0.818 61 E CB -0.387 28.666 29.700 -1.079 0.000 0.741 61 E HN 0.327 nan 8.360 nan 0.000 0.477 62 N N 0.481 119.121 118.700 -0.101 0.000 2.250 62 N HA -0.066 4.692 4.740 0.030 0.000 0.181 62 N C 1.445 176.986 175.510 0.051 0.000 1.017 62 N CA 0.704 53.760 53.050 0.011 0.000 0.866 62 N CB -0.345 38.170 38.487 0.047 0.000 0.985 62 N HN 0.205 nan 8.380 nan 0.000 0.429 63 N N 0.831 119.578 118.700 0.080 0.000 2.106 63 N HA -0.100 4.658 4.740 0.030 0.000 0.188 63 N C 1.693 177.282 175.510 0.132 0.000 1.029 63 N CA 0.775 53.875 53.050 0.084 0.000 0.848 63 N CB -0.079 38.466 38.487 0.097 0.000 1.007 63 N HN 0.105 nan 8.380 nan 0.000 0.423 64 M N 0.868 120.630 119.600 0.271 0.000 2.106 64 M HA -0.123 4.375 4.480 0.030 0.000 0.259 64 M C 2.244 178.634 176.300 0.151 0.000 1.068 64 M CA 1.429 56.885 55.300 0.259 0.000 1.100 64 M CB -0.739 32.005 32.600 0.240 0.000 1.351 64 M HN -0.028 nan 8.290 nan 0.000 0.404 65 S N -0.763 114.990 115.700 0.089 0.000 2.368 65 S HA -0.164 4.324 4.470 0.030 0.000 0.225 65 S C 1.856 176.485 174.600 0.048 0.000 1.030 65 S CA 1.787 60.039 58.200 0.086 0.000 0.999 65 S CB -0.272 63.000 63.200 0.121 0.000 0.844 65 S HN 0.637 nan 8.310 nan 0.000 0.459 66 E N -0.513 119.677 120.200 -0.017 0.000 2.072 66 E HA -0.073 4.295 4.350 0.030 0.000 0.191 66 E C 1.732 178.230 176.600 -0.170 0.000 0.985 66 E CA 1.161 57.512 56.400 -0.083 0.000 0.801 66 E CB -0.361 29.261 29.700 -0.130 0.000 0.750 66 E HN 0.687 nan 8.360 nan 0.000 0.452 67 Y N 1.018 121.052 120.300 -0.444 0.000 2.070 67 Y HA -0.220 4.345 4.550 0.025 0.000 0.280 67 Y C 1.714 177.618 175.900 0.007 0.000 1.148 67 Y CA 1.659 59.587 58.100 -0.286 0.000 1.125 67 Y CB -0.419 38.007 38.460 -0.057 0.000 0.975 67 Y HN -0.005 nan 8.280 nan 0.000 0.492 68 L N -0.595 120.591 121.223 -0.061 0.000 2.261 68 L HA -0.250 4.108 4.340 0.030 0.000 0.216 68 L C 2.183 179.071 176.870 0.030 0.000 1.114 68 L CA 1.607 56.431 54.840 -0.027 0.000 0.777 68 L CB -0.971 41.129 42.059 0.069 0.000 0.910 68 L HN 0.281 nan 8.230 nan 0.000 0.440 69 T N -0.892 113.667 114.554 0.009 0.000 2.746 69 T HA -0.145 4.223 4.350 0.030 0.000 0.267 69 T C 1.038 175.723 174.700 -0.025 0.000 1.039 69 T CA 1.209 63.316 62.100 0.011 0.000 1.142 69 T CB -0.101 68.784 68.868 0.028 0.000 0.866 69 T HN 0.185 nan 8.240 nan 0.000 0.444 70 N N 0.804 119.488 118.700 -0.026 0.000 3.112 70 N HA 0.226 4.984 4.740 0.030 0.000 0.231 70 N C -3.228 172.291 175.510 0.014 0.000 1.385 70 N CA -0.982 52.055 53.050 -0.023 0.000 0.790 70 N CB 1.571 40.070 38.487 0.021 0.000 1.563 70 N HN -0.021 nan 8.380 nan 0.000 0.613 74 Y N 1.171 121.555 120.300 0.139 0.000 2.243 74 Y HA 0.404 4.963 4.550 0.014 0.000 0.293 74 Y C 0.199 176.217 175.900 0.197 0.000 1.124 74 Y CA 1.506 59.722 58.100 0.194 0.000 1.159 74 Y CB 0.555 39.213 38.460 0.329 0.000 1.008 74 Y HN 0.016 nan 8.280 nan 0.000 0.527 75 I N 2.728 123.477 120.570 0.299 0.000 2.668 75 I HA 0.268 4.456 4.170 0.030 0.000 0.276 75 I C -2.627 173.583 176.117 0.156 0.000 1.139 75 I CA -2.117 59.296 61.300 0.189 0.000 1.133 75 I CB 1.051 39.227 38.000 0.294 0.000 1.327 75 I HN -0.100 nan 8.210 nan 0.000 0.520 76 P HA 0.133 nan 4.420 nan 0.000 0.267 76 P C 1.022 178.365 177.300 0.072 0.000 1.209 76 P CA 0.785 63.928 63.100 0.071 0.000 0.763 76 P CB 0.876 32.600 31.700 0.040 0.000 0.816 77 G N 1.470 110.319 108.800 0.082 0.000 2.195 77 G HA2 -0.220 3.758 3.960 0.030 0.000 0.224 77 G HA3 -0.220 3.758 3.960 0.030 0.000 0.224 77 G C 0.413 175.378 174.900 0.108 0.000 0.990 77 G CA 0.108 45.255 45.100 0.078 0.000 0.639 77 G HN 0.802 nan 8.290 nan 0.000 0.514 78 T N 0.933 115.577 114.554 0.149 0.000 2.930 78 T HA 0.414 4.782 4.350 0.030 0.000 0.306 78 T C 1.689 176.488 174.700 0.166 0.000 1.045 78 T CA 0.991 63.209 62.100 0.196 0.000 1.134 78 T CB 0.479 69.524 68.868 0.296 0.000 0.961 78 T HN 0.587 nan 8.240 nan 0.000 0.545 79 K N 4.241 124.739 120.400 0.163 0.000 2.458 79 K HA 0.162 4.500 4.320 0.030 0.000 0.194 79 K C 0.877 177.558 176.600 0.135 0.000 1.024 79 K CA -0.152 56.210 56.287 0.126 0.000 1.108 79 K CB -0.116 32.444 32.500 0.101 0.000 0.846 79 K HN 0.597 nan 8.250 nan 0.000 0.518 80 M N 2.076 121.785 119.600 0.182 0.000 2.220 80 M HA 0.158 4.656 4.480 0.030 0.000 0.343 80 M C -0.362 176.031 176.300 0.155 0.000 1.470 80 M CA -0.011 55.397 55.300 0.180 0.000 1.161 80 M CB 0.779 33.535 32.600 0.260 0.000 1.737 80 M HN 0.231 nan 8.290 nan 0.000 0.464 81 A N 6.412 129.307 122.820 0.126 0.000 3.118 81 A HA 0.307 4.645 4.320 0.030 0.000 0.256 81 A C -0.927 176.750 177.584 0.156 0.000 1.667 81 A CA -0.373 51.727 52.037 0.105 0.000 1.338 81 A CB -0.769 18.271 19.000 0.067 0.000 1.127 81 A HN 0.803 nan 8.150 nan 0.000 0.634 82 F N 0.361 120.303 119.950 -0.014 0.000 2.493 82 F HA 0.570 5.114 4.527 0.027 0.000 0.329 82 F C 0.988 176.759 175.800 -0.049 0.000 1.126 82 F CA -0.493 57.484 58.000 -0.039 0.000 0.937 82 F CB 1.343 40.312 39.000 -0.053 0.000 1.146 82 F HN 0.242 nan 8.300 nan 0.000 0.442 83 G N 3.137 111.558 108.800 -0.631 0.000 2.511 83 G HA2 0.311 4.289 3.960 0.030 0.000 0.216 83 G HA3 0.311 4.289 3.960 0.030 0.000 0.216 83 G C 0.540 175.059 174.900 -0.636 0.000 1.218 83 G CA 0.748 45.528 45.100 -0.534 0.000 0.788 83 G HN 1.573 nan 8.290 nan 0.000 0.560 84 G N -3.295 104.778 108.800 -1.211 0.000 2.333 84 G HA2 0.254 4.232 3.960 0.030 0.000 0.330 84 G HA3 0.254 4.232 3.960 0.030 0.000 0.330 84 G C -1.372 173.298 174.900 -0.384 0.000 1.465 84 G CA -0.295 44.443 45.100 -0.603 0.000 0.996 84 G HN 0.617 nan 8.290 nan 0.000 0.655 85 C N 2.119 121.406 119.300 -0.023 0.000 2.301 85 C HA 0.477 4.955 4.460 0.030 0.000 0.313 85 C C 1.536 176.547 174.990 0.034 0.000 1.121 85 C CA -0.927 58.139 59.018 0.079 0.000 1.507 85 C CB 0.511 28.372 27.740 0.202 0.000 1.975 85 C HN 0.702 nan 8.230 nan 0.000 0.425 86 K N 1.526 121.926 120.400 0.000 0.000 2.097 86 K HA -0.043 4.295 4.320 0.030 0.000 0.205 86 K C 0.510 177.124 176.600 0.022 0.000 1.050 86 K CA 0.996 57.285 56.287 0.003 0.000 0.938 86 K CB 0.026 32.517 32.500 -0.014 0.000 0.718 86 K HN 0.581 nan 8.250 nan 0.000 0.442 87 K N 1.626 122.044 120.400 0.029 0.000 2.258 87 K HA 0.052 4.390 4.320 0.030 0.000 0.284 87 K C 1.041 177.670 176.600 0.048 0.000 1.051 87 K CA -0.078 56.229 56.287 0.033 0.000 0.923 87 K CB 1.357 33.874 32.500 0.028 0.000 1.046 87 K HN 0.072 nan 8.250 nan 0.000 0.474 88 E N 3.943 124.170 120.200 0.046 0.000 2.118 88 E HA -0.283 4.085 4.350 0.030 0.000 0.195 88 E C 1.390 178.023 176.600 0.054 0.000 0.992 88 E CA 1.638 58.073 56.400 0.058 0.000 0.804 88 E CB 0.240 29.966 29.700 0.044 0.000 0.741 88 E HN 0.573 nan 8.360 nan 0.000 0.458 89 K N 0.370 120.791 120.400 0.035 0.000 2.032 89 K HA -0.199 4.139 4.320 0.030 0.000 0.209 89 K C 1.668 178.297 176.600 0.048 0.000 1.048 89 K CA 1.879 58.182 56.287 0.026 0.000 0.927 89 K CB -0.220 32.288 32.500 0.014 0.000 0.712 89 K HN -0.016 nan 8.250 nan 0.000 0.441 90 D N 0.797 121.231 120.400 0.056 0.000 2.123 90 D HA -0.115 4.543 4.640 0.030 0.000 0.196 90 D C 2.153 178.515 176.300 0.103 0.000 0.992 90 D CA 1.098 55.141 54.000 0.072 0.000 0.833 90 D CB -0.117 40.724 40.800 0.068 0.000 0.954 90 D HN 0.300 nan 8.370 nan 0.000 0.455 91 R N 0.357 120.926 120.500 0.115 0.000 2.075 91 R HA -0.057 4.301 4.340 0.030 0.000 0.232 91 R C 1.940 178.370 176.300 0.217 0.000 1.126 91 R CA 0.780 56.972 56.100 0.153 0.000 0.963 91 R CB -0.182 30.206 30.300 0.146 0.000 0.858 91 R HN 0.176 nan 8.270 nan 0.000 0.435 92 N N 0.946 119.763 118.700 0.194 0.000 2.084 92 N HA -0.151 4.607 4.740 0.030 0.000 0.190 92 N C 1.295 176.934 175.510 0.216 0.000 1.030 92 N CA 1.383 54.566 53.050 0.221 0.000 0.849 92 N CB -0.465 38.002 38.487 -0.032 0.000 1.012 92 N HN 0.160 nan 8.380 nan 0.000 0.423 93 D N 0.646 121.126 120.400 0.132 0.000 2.104 93 D HA -0.118 4.540 4.640 0.030 0.000 0.194 93 D C 2.084 178.495 176.300 0.184 0.000 0.994 93 D CA 0.472 54.547 54.000 0.126 0.000 0.830 93 D CB -0.468 40.381 40.800 0.083 0.000 0.959 93 D HN 0.099 nan 8.370 nan 0.000 0.452 94 L N 0.863 122.198 121.223 0.186 0.000 2.012 94 L HA -0.121 4.237 4.340 0.030 0.000 0.210 94 L C 2.207 179.230 176.870 0.255 0.000 1.073 94 L CA 1.396 56.370 54.840 0.223 0.000 0.748 94 L CB -0.459 41.705 42.059 0.175 0.000 0.891 94 L HN 0.021 nan 8.230 nan 0.000 0.431 95 I N -1.249 119.457 120.570 0.226 0.000 2.361 95 I HA -0.288 3.900 4.170 0.030 0.000 0.251 95 I C 2.130 178.308 176.117 0.100 0.000 1.133 95 I CA 1.495 62.885 61.300 0.151 0.000 1.413 95 I CB -0.663 37.363 38.000 0.042 0.000 1.073 95 I HN 0.307 nan 8.210 nan 0.000 0.424 96 T N 0.023 114.718 114.554 0.236 0.000 2.708 96 T HA -0.246 4.122 4.350 0.030 0.000 0.266 96 T C 1.774 176.522 174.700 0.080 0.000 1.037 96 T CA 1.548 63.756 62.100 0.180 0.000 1.146 96 T CB -0.488 68.485 68.868 0.175 0.000 0.865 96 T HN 0.362 nan 8.240 nan 0.000 0.435 97 Y N 1.929 122.253 120.300 0.040 0.000 2.114 97 Y HA -0.083 4.485 4.550 0.029 0.000 0.284 97 Y C 2.040 177.921 175.900 -0.031 0.000 1.143 97 Y CA 1.083 59.185 58.100 0.002 0.000 1.135 97 Y CB -0.665 37.805 38.460 0.016 0.000 0.980 97 Y HN 0.103 nan 8.280 nan 0.000 0.499 98 L N 0.659 121.794 121.223 -0.148 0.000 2.012 98 L HA -0.271 4.087 4.340 0.030 0.000 0.210 98 L C 2.674 179.485 176.870 -0.099 0.000 1.073 98 L CA 2.155 56.898 54.840 -0.162 0.000 0.748 98 L CB -0.749 41.394 42.059 0.141 0.000 0.891 98 L HN 0.238 nan 8.230 nan 0.000 0.431 99 K N 0.269 120.562 120.400 -0.179 0.000 2.113 99 K HA -0.222 4.116 4.320 0.030 0.000 0.208 99 K C 2.038 178.491 176.600 -0.245 0.000 1.047 99 K CA 1.416 57.465 56.287 -0.396 0.000 0.928 99 K CB 0.110 32.305 32.500 -0.508 0.000 0.716 99 K HN 0.202 nan 8.250 nan 0.000 0.446 100 K N -0.357 119.895 120.400 -0.247 0.000 2.137 100 K HA 0.027 4.365 4.320 0.030 0.000 0.202 100 K C 2.052 178.492 176.600 -0.266 0.000 1.052 100 K CA 1.042 57.197 56.287 -0.220 0.000 0.961 100 K CB 0.110 32.507 32.500 -0.171 0.000 0.741 100 K HN 0.241 nan 8.250 nan 0.000 0.452 101 A N 1.379 123.930 122.820 -0.448 0.000 2.081 101 A HA -0.052 4.286 4.320 0.030 0.000 0.214 101 A C 1.982 179.395 177.584 -0.286 0.000 1.158 101 A CA 1.387 53.178 52.037 -0.409 0.000 0.724 101 A CB -0.424 18.140 19.000 -0.726 0.000 0.826 101 A HN 0.386 nan 8.150 nan 0.000 0.463 102 T N -2.771 111.584 114.554 -0.332 0.000 3.129 102 T HA 0.134 4.502 4.350 0.030 0.000 0.251 102 T C 0.569 174.835 174.700 -0.724 0.000 1.117 102 T CA -0.004 61.809 62.100 -0.477 0.000 1.034 102 T CB 0.031 68.718 68.868 -0.302 0.000 0.968 102 T HN 0.185 nan 8.240 nan 0.000 0.526 103 E N 0.000 119.975 120.200 -0.375 0.000 2.725 103 E HA 0.000 4.368 4.350 0.030 0.000 0.291 103 E CA 0.000 56.269 56.400 -0.219 0.000 0.976 103 E CB 0.000 29.640 29.700 -0.100 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440