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 3cbi_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.676 174.600 0.127 0.000 1.055 1 S CA 0.000 58.244 58.200 0.074 0.000 1.107 1 S CB 0.000 63.209 63.200 0.015 0.000 0.593 2 L N 1.734 123.048 121.223 0.152 0.000 2.189 2 L HA 0.051 4.388 4.340 -0.006 0.000 0.214 2 L C 1.952 178.897 176.870 0.125 0.000 1.097 2 L CA 1.837 56.792 54.840 0.192 0.000 0.764 2 L CB -0.942 41.194 42.059 0.128 0.000 0.900 2 L HN 0.814 nan 8.230 nan 0.000 0.436 3 L N -0.615 120.644 121.223 0.060 0.000 2.081 3 L HA -0.228 4.108 4.340 -0.006 0.000 0.212 3 L C 2.413 179.294 176.870 0.018 0.000 1.080 3 L CA 1.783 56.635 54.840 0.021 0.000 0.754 3 L CB -0.727 41.324 42.059 -0.015 0.000 0.893 3 L HN 0.365 nan 8.230 nan 0.000 0.433 4 E N -2.389 117.797 120.200 -0.022 0.000 2.099 4 E HA -0.086 4.261 4.350 -0.006 0.000 0.191 4 E C 1.908 178.599 176.600 0.152 0.000 0.962 4 E CA 0.422 56.794 56.400 -0.046 0.000 0.826 4 E CB -0.426 28.908 29.700 -0.609 0.000 0.788 4 E HN 0.216 nan 8.360 nan 0.000 0.461 5 F N 1.459 121.419 119.950 0.016 0.000 2.126 5 F HA -0.053 4.472 4.527 -0.004 0.000 0.299 5 F C 2.125 177.938 175.800 0.021 0.000 1.096 5 F CA 1.680 59.705 58.000 0.042 0.000 1.255 5 F CB -0.929 38.133 39.000 0.104 0.000 0.997 5 F HN 0.093 nan 8.300 nan 0.000 0.479 6 G N -0.319 108.531 108.800 0.083 0.000 2.442 6 G HA2 -0.322 3.635 3.960 -0.006 0.000 0.219 6 G HA3 -0.322 3.635 3.960 -0.006 0.000 0.219 6 G C 1.881 176.779 174.900 -0.003 0.000 1.141 6 G CA 0.897 45.977 45.100 -0.035 0.000 0.763 6 G HN 0.364 nan 8.290 nan 0.000 0.554 7 K N -0.559 119.884 120.400 0.071 0.000 2.025 7 K HA 0.099 4.415 4.320 -0.006 0.000 0.207 7 K C 2.559 179.233 176.600 0.124 0.000 1.049 7 K CA 0.838 57.191 56.287 0.110 0.000 0.933 7 K CB -0.219 32.389 32.500 0.181 0.000 0.714 7 K HN 0.293 nan 8.250 nan 0.000 0.438 8 M N 0.714 120.385 119.600 0.119 0.000 2.080 8 M HA -0.200 4.276 4.480 -0.006 0.000 0.260 8 M C 2.003 178.301 176.300 -0.003 0.000 1.068 8 M CA 1.653 56.979 55.300 0.043 0.000 1.109 8 M CB -0.169 32.427 32.600 -0.007 0.000 1.342 8 M HN 0.158 nan 8.290 nan 0.000 0.405 9 I N -0.248 120.270 120.570 -0.086 0.000 2.264 9 I HA -0.315 3.851 4.170 -0.006 0.000 0.248 9 I C 2.245 178.319 176.117 -0.072 0.000 1.111 9 I CA 0.797 62.003 61.300 -0.156 0.000 1.382 9 I CB -0.460 37.326 38.000 -0.356 0.000 1.060 9 I HN 0.324 nan 8.210 nan 0.000 0.418 10 L N 1.017 122.220 121.223 -0.033 0.000 2.005 10 L HA -0.175 4.161 4.340 -0.006 0.000 0.207 10 L C 2.409 179.288 176.870 0.016 0.000 1.072 10 L CA 1.846 56.684 54.840 -0.003 0.000 0.744 10 L CB -0.815 41.250 42.059 0.010 0.000 0.895 10 L HN 0.225 nan 8.230 nan 0.000 0.433 11 E N -0.563 119.662 120.200 0.042 0.000 2.331 11 E HA -0.189 4.157 4.350 -0.006 0.000 0.199 11 E C 1.261 177.883 176.600 0.038 0.000 1.008 11 E CA 1.026 57.459 56.400 0.056 0.000 0.843 11 E CB -0.029 29.738 29.700 0.111 0.000 0.761 11 E HN 0.633 nan 8.360 nan 0.000 0.507 12 E N -0.435 119.778 120.200 0.021 0.000 2.490 12 E HA 0.021 4.367 4.350 -0.006 0.000 0.209 12 E C 1.447 178.057 176.600 0.016 0.000 0.971 12 E CA 0.801 57.212 56.400 0.017 0.000 0.988 12 E CB 1.114 30.818 29.700 0.007 0.000 1.029 12 E HN 0.311 nan 8.360 nan 0.000 0.496 13 T N -2.930 111.629 114.554 0.008 0.000 3.041 13 T HA 0.388 4.734 4.350 -0.006 0.000 0.276 13 T C 1.033 175.726 174.700 -0.012 0.000 0.948 13 T CA 0.250 62.354 62.100 0.006 0.000 0.885 13 T CB 1.016 69.898 68.868 0.024 0.000 1.175 13 T HN 0.209 nan 8.240 nan 0.000 0.529 17 L N 1.960 123.197 121.223 0.023 0.000 2.292 17 L HA 0.309 4.646 4.340 -0.006 0.000 0.284 17 L C 1.508 178.413 176.870 0.059 0.000 1.065 17 L CA -0.182 54.672 54.840 0.024 0.000 0.806 17 L CB 1.368 43.436 42.059 0.015 0.000 1.175 17 L HN 0.981 nan 8.230 nan 0.000 0.431 18 A N 5.029 127.862 122.820 0.022 0.000 1.896 18 A HA -0.137 4.179 4.320 -0.006 0.000 0.220 18 A C 0.938 178.565 177.584 0.072 0.000 1.206 18 A CA 1.438 53.487 52.037 0.021 0.000 0.647 18 A CB -0.552 18.399 19.000 -0.082 0.000 0.828 18 A HN 0.613 nan 8.150 nan 0.000 0.455 19 I N 0.038 120.633 120.570 0.041 0.000 2.377 19 I HA 0.247 4.413 4.170 -0.006 0.000 0.293 19 I C -1.547 174.595 176.117 0.042 0.000 0.987 19 I CA -1.821 59.506 61.300 0.046 0.000 1.185 19 I CB 2.042 40.062 38.000 0.032 0.000 1.341 19 I HN 0.141 nan 8.210 nan 0.000 0.455 20 P HA 0.104 nan 4.420 nan 0.000 0.261 20 P C 1.049 178.388 177.300 0.064 0.000 1.268 20 P CA 0.298 63.436 63.100 0.063 0.000 0.833 20 P CB 0.677 32.411 31.700 0.058 0.000 1.231 21 S N -0.436 115.285 115.700 0.035 0.000 2.370 21 S HA -0.120 4.346 4.470 -0.006 0.000 0.226 21 S C 1.137 175.607 174.600 -0.216 0.000 1.033 21 S CA 1.338 59.507 58.200 -0.053 0.000 1.011 21 S CB -0.600 62.510 63.200 -0.151 0.000 0.852 21 S HN 0.299 nan 8.310 nan 0.000 0.457 22 Y N 0.157 120.472 120.300 0.026 0.000 2.453 22 Y HA 0.196 4.743 4.550 -0.006 0.000 0.247 22 Y C 2.373 178.298 175.900 0.042 0.000 1.124 22 Y CA 0.150 58.227 58.100 -0.038 0.000 1.243 22 Y CB -0.041 38.234 38.460 -0.309 0.000 1.213 22 Y HN 0.237 nan 8.280 nan 0.000 0.523 23 S N -0.297 115.496 115.700 0.155 0.000 2.399 23 S HA -0.153 4.313 4.470 -0.006 0.000 0.231 23 S C 1.440 176.127 174.600 0.146 0.000 1.022 23 S CA 1.279 59.528 58.200 0.081 0.000 0.983 23 S CB -0.432 62.788 63.200 0.034 0.000 0.803 23 S HN 0.332 nan 8.310 nan 0.000 0.480 24 S N -1.028 114.859 115.700 0.310 0.000 3.025 24 S HA 0.313 4.780 4.470 -0.006 0.000 0.251 24 S C -0.498 174.319 174.600 0.362 0.000 0.954 24 S CA -0.865 57.667 58.200 0.553 0.000 1.092 24 S CB -0.644 63.002 63.200 0.742 0.000 1.079 24 S HN 0.369 nan 8.310 nan 0.000 0.543 25 Y N 3.167 123.568 120.300 0.168 0.000 2.442 25 Y HA 0.445 4.991 4.550 -0.006 0.000 0.330 25 Y C 1.338 177.274 175.900 0.060 0.000 1.129 25 Y CA 1.524 59.656 58.100 0.053 0.000 1.365 25 Y CB 0.044 38.464 38.460 -0.067 0.000 1.233 25 Y HN 0.741 nan 8.280 nan 0.000 0.529 26 G N 3.442 112.175 108.800 -0.113 0.000 2.594 26 G HA2 -0.348 3.608 3.960 -0.006 0.000 0.297 26 G HA3 -0.348 3.608 3.960 -0.006 0.000 0.297 26 G C 0.820 175.725 174.900 0.009 0.000 1.273 26 G CA 0.193 45.171 45.100 -0.203 0.000 0.974 26 G HN 0.865 nan 8.290 nan 0.000 0.552 27 c N -1.426 117.160 118.600 -0.023 0.000 2.912 27 c HA 0.464 5.030 4.570 -0.006 0.000 0.274 27 c C 1.900 175.868 174.090 -0.202 0.000 1.248 27 c CA 1.078 57.344 56.329 -0.105 0.000 1.694 27 c CB -0.935 41.436 42.510 -0.231 0.000 2.024 27 c HN 0.497 nan 8.230 nan 0.000 0.605 28 Y N -1.237 119.190 120.300 0.212 0.000 2.430 28 Y HA 0.240 4.786 4.550 -0.007 0.000 0.254 28 Y C 1.456 177.532 175.900 0.293 0.000 1.088 28 Y CA -0.356 57.898 58.100 0.257 0.000 1.267 28 Y CB -0.080 38.541 38.460 0.269 0.000 1.204 28 Y HN 0.073 nan 8.280 nan 0.000 0.515 29 c N 2.030 120.891 118.600 0.435 0.000 2.663 29 c HA 0.378 4.945 4.570 -0.006 0.000 0.398 29 c C 1.801 176.086 174.090 0.324 0.000 1.356 29 c CA 0.971 57.537 56.329 0.395 0.000 1.629 29 c CB -0.916 41.821 42.510 0.379 0.000 2.402 29 c HN 0.978 nan 8.230 nan 0.000 0.598 30 G N 3.438 112.396 108.800 0.264 0.000 3.548 30 G HA2 -0.369 3.587 3.960 -0.006 0.000 0.224 30 G HA3 -0.369 3.587 3.960 -0.006 0.000 0.224 30 G C 0.828 175.740 174.900 0.020 0.000 1.351 30 G CA 0.823 45.969 45.100 0.077 0.000 0.905 30 G HN 0.694 nan 8.290 nan 0.000 0.561 31 W N 0.875 122.279 121.300 0.174 0.000 2.408 31 W HA 0.326 4.982 4.660 -0.006 0.000 0.311 31 W C 2.443 179.033 176.519 0.119 0.000 1.190 31 W CA 2.499 59.918 57.345 0.124 0.000 1.321 31 W CB -0.527 28.979 29.460 0.076 0.000 1.143 31 W HN 1.451 nan 8.180 nan 0.000 0.501 32 G N -0.413 108.611 108.800 0.373 0.000 3.675 32 G HA2 -0.127 3.829 3.960 -0.006 0.000 0.275 32 G HA3 -0.127 3.829 3.960 -0.006 0.000 0.275 32 G C 1.070 176.033 174.900 0.104 0.000 1.648 32 G CA 0.972 46.243 45.100 0.285 0.000 1.093 32 G HN 1.120 nan 8.290 nan 0.000 0.617 33 G N 0.600 109.477 108.800 0.128 0.000 2.690 33 G HA2 -0.068 3.889 3.960 -0.006 0.000 0.334 33 G HA3 -0.068 3.889 3.960 -0.006 0.000 0.334 33 G C 0.439 175.343 174.900 0.008 0.000 1.250 33 G CA 2.566 47.696 45.100 0.049 0.000 0.994 33 G HN 1.710 nan 8.290 nan 0.000 0.549 34 K N -0.358 119.969 120.400 -0.122 0.000 2.126 34 K HA 0.743 5.059 4.320 -0.006 0.000 0.245 34 K C 0.470 176.947 176.600 -0.205 0.000 1.068 34 K CA 0.205 56.450 56.287 -0.071 0.000 0.877 34 K CB 0.645 33.146 32.500 0.002 0.000 1.406 34 K HN 2.363 nan 8.250 nan 0.000 0.490 35 G N -0.419 108.387 108.800 0.009 0.000 2.757 35 G HA2 -0.143 3.814 3.960 -0.006 0.000 0.638 35 G HA3 -0.143 3.814 3.960 -0.006 0.000 0.638 35 G C -0.874 174.136 174.900 0.183 0.000 1.344 35 G CA -0.598 44.524 45.100 0.037 0.000 0.855 35 G HN 0.503 nan 8.290 nan 0.000 0.537 36 T N 3.168 117.783 114.554 0.102 0.000 2.882 36 T HA 0.623 4.969 4.350 -0.006 0.000 0.287 36 T C -1.871 172.884 174.700 0.091 0.000 0.992 36 T CA -0.383 61.759 62.100 0.070 0.000 1.076 36 T CB 1.487 70.353 68.868 -0.003 0.000 0.961 36 T HN 0.531 nan 8.240 nan 0.000 0.490 37 P HA 0.213 nan 4.420 nan 0.000 0.270 37 P C 0.635 177.873 177.300 -0.104 0.000 1.223 37 P CA -0.383 62.754 63.100 0.062 0.000 0.785 37 P CB 0.667 32.351 31.700 -0.026 0.000 0.923 38 K N 0.723 120.981 120.400 -0.236 0.000 2.334 38 K HA 0.100 4.416 4.320 -0.006 0.000 0.195 38 K C 0.146 176.548 176.600 -0.331 0.000 1.045 38 K CA 0.805 56.813 56.287 -0.466 0.000 1.004 38 K CB 0.045 31.859 32.500 -1.144 0.000 0.837 38 K HN 0.666 nan 8.250 nan 0.000 0.510 39 D N -2.527 117.767 120.400 -0.177 0.000 2.865 39 D HA 0.194 4.831 4.640 -0.006 0.000 0.343 39 D C 0.541 176.846 176.300 0.008 0.000 1.372 39 D CA -0.152 53.820 54.000 -0.047 0.000 0.862 39 D CB 0.032 40.849 40.800 0.030 0.000 1.425 39 D HN -0.169 nan 8.370 nan 0.000 0.501 40 A N -0.262 122.582 122.820 0.039 0.000 1.892 40 A HA -0.151 4.166 4.320 -0.006 0.000 0.218 40 A C 1.958 179.590 177.584 0.079 0.000 1.188 40 A CA 3.021 55.090 52.037 0.054 0.000 0.631 40 A CB -1.614 17.426 19.000 0.066 0.000 0.822 40 A HN 0.622 nan 8.150 nan 0.000 0.447 41 T N -0.281 114.314 114.554 0.068 0.000 2.622 41 T HA -0.171 4.176 4.350 -0.006 0.000 0.266 41 T C 1.744 176.505 174.700 0.103 0.000 1.047 41 T CA 1.577 63.711 62.100 0.057 0.000 1.159 41 T CB -0.548 68.168 68.868 -0.254 0.000 0.863 41 T HN 0.511 nan 8.240 nan 0.000 0.422 42 D N 0.788 121.235 120.400 0.078 0.000 2.133 42 D HA -0.116 4.521 4.640 -0.006 0.000 0.192 42 D C 2.376 178.795 176.300 0.197 0.000 1.001 42 D CA 1.144 55.248 54.000 0.174 0.000 0.844 42 D CB -0.189 40.683 40.800 0.120 0.000 0.944 42 D HN 0.276 nan 8.370 nan 0.000 0.447 43 R N -0.471 120.098 120.500 0.115 0.000 2.127 43 R HA -0.131 4.205 4.340 -0.006 0.000 0.238 43 R C 2.622 179.020 176.300 0.164 0.000 1.134 43 R CA 1.171 57.333 56.100 0.103 0.000 0.975 43 R CB -0.551 29.767 30.300 0.030 0.000 0.865 43 R HN 0.316 nan 8.270 nan 0.000 0.447 44 c N -0.374 118.323 118.600 0.162 0.000 2.413 44 c HA -0.178 4.389 4.570 -0.006 0.000 0.276 44 c C 2.934 177.113 174.090 0.150 0.000 1.236 44 c CA 0.392 56.798 56.329 0.129 0.000 1.735 44 c CB -0.861 41.776 42.510 0.211 0.000 2.031 44 c HN 0.630 nan 8.230 nan 0.000 0.474 45 c N -0.172 118.594 118.600 0.277 0.000 2.429 45 c HA -0.110 4.457 4.570 -0.006 0.000 0.277 45 c C 2.399 176.604 174.090 0.192 0.000 1.262 45 c CA 0.887 57.400 56.329 0.306 0.000 1.733 45 c CB -1.669 41.088 42.510 0.412 0.000 2.010 45 c HN 0.664 nan 8.230 nan 0.000 0.483 46 F N 1.962 121.881 119.950 -0.052 0.000 2.043 46 F HA -0.212 4.312 4.527 -0.004 0.000 0.297 46 F C 2.262 177.944 175.800 -0.196 0.000 1.121 46 F CA 2.151 59.928 58.000 -0.373 0.000 1.199 46 F CB -0.737 37.969 39.000 -0.490 0.000 0.968 46 F HN 0.055 nan 8.300 nan 0.000 0.478 47 V N 0.438 120.288 119.914 -0.107 0.000 2.332 47 V HA -0.363 3.753 4.120 -0.006 0.000 0.248 47 V C 2.558 178.515 176.094 -0.228 0.000 1.055 47 V CA 2.365 64.552 62.300 -0.187 0.000 1.038 47 V CB -1.145 30.651 31.823 -0.044 0.000 0.651 47 V HN 0.545 nan 8.190 nan 0.000 0.450 48 H N 0.131 119.039 119.070 -0.269 0.000 2.267 48 H HA -0.208 4.345 4.556 -0.005 0.000 0.297 48 H C 2.274 177.315 175.328 -0.479 0.000 1.080 48 H CA 2.227 58.039 56.048 -0.393 0.000 1.278 48 H CB 0.033 29.607 29.762 -0.313 0.000 1.365 48 H HN 0.412 nan 8.280 nan 0.000 0.489 49 D N 0.207 120.425 120.400 -0.304 0.000 2.103 49 D HA -0.174 4.462 4.640 -0.006 0.000 0.190 49 D C 2.606 178.726 176.300 -0.300 0.000 0.997 49 D CA 1.396 55.239 54.000 -0.261 0.000 0.833 49 D CB -0.954 39.804 40.800 -0.070 0.000 0.961 49 D HN 0.368 nan 8.370 nan 0.000 0.447 50 c N 0.424 118.766 118.600 -0.431 0.000 2.363 50 c HA -0.252 4.314 4.570 -0.006 0.000 0.274 50 c C 3.063 177.008 174.090 -0.242 0.000 1.183 50 c CA 0.678 56.773 56.329 -0.390 0.000 1.771 50 c CB -1.161 41.017 42.510 -0.553 0.000 2.059 50 c HN 0.523 nan 8.230 nan 0.000 0.455 51 c N -0.304 118.136 118.600 -0.266 0.000 2.367 51 c HA -0.189 4.377 4.570 -0.006 0.000 0.276 51 c C 2.649 176.697 174.090 -0.070 0.000 1.195 51 c CA 1.383 57.598 56.329 -0.190 0.000 1.756 51 c CB -1.608 40.748 42.510 -0.257 0.000 2.046 51 c HN 0.654 nan 8.230 nan 0.000 0.453 52 Y N 1.290 121.412 120.300 -0.297 0.000 2.151 52 Y HA -0.065 4.482 4.550 -0.004 0.000 0.284 52 Y C 2.745 178.544 175.900 -0.167 0.000 1.166 52 Y CA 1.388 59.339 58.100 -0.248 0.000 1.163 52 Y CB -1.711 36.587 38.460 -0.269 0.000 0.974 52 Y HN 0.467 nan 8.280 nan 0.000 0.511 53 G N 0.326 109.134 108.800 0.014 0.000 2.545 53 G HA2 -0.341 3.616 3.960 -0.006 0.000 0.222 53 G HA3 -0.341 3.616 3.960 -0.006 0.000 0.222 53 G C 1.470 176.350 174.900 -0.033 0.000 1.126 53 G CA 1.345 46.431 45.100 -0.024 0.000 0.754 53 G HN 0.342 nan 8.290 nan 0.000 0.583 54 N N 0.143 118.817 118.700 -0.044 0.000 2.515 54 N HA 0.072 4.808 4.740 -0.006 0.000 0.191 54 N C 0.293 175.775 175.510 -0.047 0.000 1.182 54 N CA 0.295 53.318 53.050 -0.046 0.000 0.879 54 N CB 0.078 38.532 38.487 -0.054 0.000 0.984 54 N HN 0.298 nan 8.380 nan 0.000 0.453 55 L N 1.935 123.127 121.223 -0.051 0.000 2.506 55 L HA 0.356 4.692 4.340 -0.006 0.000 0.247 55 L C -2.057 174.773 176.870 -0.065 0.000 1.141 55 L CA -1.564 53.234 54.840 -0.069 0.000 0.973 55 L CB 1.125 43.122 42.059 -0.104 0.000 1.319 55 L HN -0.155 nan 8.230 nan 0.000 0.455 68 P HA -0.100 nan 4.420 nan 0.000 0.220 68 P C 1.011 178.156 177.300 -0.258 0.000 1.148 68 P CA 0.905 63.687 63.100 -0.531 0.000 0.803 68 P CB 0.741 31.557 31.700 -1.473 0.000 0.782 69 K N 0.637 120.939 120.400 -0.163 0.000 2.097 69 K HA -0.055 4.261 4.320 -0.006 0.000 0.206 69 K C 2.038 178.633 176.600 -0.009 0.000 1.049 69 K CA 1.770 58.037 56.287 -0.033 0.000 0.933 69 K CB -0.463 32.029 32.500 -0.013 0.000 0.717 69 K HN 0.149 nan 8.250 nan 0.000 0.442 70 S N -0.594 115.089 115.700 -0.029 0.000 2.749 70 S HA 0.121 4.587 4.470 -0.006 0.000 0.246 70 S C -0.612 173.985 174.600 -0.004 0.000 1.023 70 S CA -0.661 57.534 58.200 -0.009 0.000 1.012 70 S CB 0.255 63.450 63.200 -0.009 0.000 0.942 70 S HN 0.073 nan 8.310 nan 0.000 0.531 71 D N 2.580 122.981 120.400 0.001 0.000 2.329 71 D HA 0.291 4.927 4.640 -0.006 0.000 0.232 71 D C -0.184 176.164 176.300 0.079 0.000 1.088 71 D CA -0.342 53.675 54.000 0.029 0.000 0.835 71 D CB 0.906 41.716 40.800 0.015 0.000 1.078 71 D HN 0.202 nan 8.370 nan 0.000 0.495 72 R N 2.644 123.169 120.500 0.041 0.000 2.694 72 R HA 0.245 4.582 4.340 -0.006 0.000 0.268 72 R C -0.225 176.139 176.300 0.106 0.000 1.061 72 R CA -0.062 56.039 56.100 0.002 0.000 1.133 72 R CB 0.339 30.628 30.300 -0.018 0.000 1.020 72 R HN 0.535 nan 8.270 nan 0.000 0.475 73 Y N -2.305 118.022 120.300 0.045 0.000 2.670 73 Y HA 0.526 5.072 4.550 -0.006 0.000 0.334 73 Y C -1.159 174.800 175.900 0.098 0.000 1.185 73 Y CA -1.366 56.766 58.100 0.053 0.000 1.053 73 Y CB 1.276 39.760 38.460 0.039 0.000 1.298 73 Y HN 0.188 nan 8.280 nan 0.000 0.459 74 K N 1.643 122.273 120.400 0.384 0.000 2.203 74 K HA 0.478 4.794 4.320 -0.006 0.000 0.251 74 K C -1.461 175.401 176.600 0.438 0.000 0.944 74 K CA -0.671 55.781 56.287 0.276 0.000 0.829 74 K CB 2.487 35.063 32.500 0.128 0.000 1.125 74 K HN 0.960 nan 8.250 nan 0.000 0.430 75 Y N -1.231 119.167 120.300 0.162 0.000 2.818 75 Y HA 0.672 5.218 4.550 -0.007 0.000 0.322 75 Y C -1.160 174.785 175.900 0.074 0.000 1.323 75 Y CA -1.258 56.924 58.100 0.137 0.000 1.090 75 Y CB 1.543 40.115 38.460 0.187 0.000 1.328 75 Y HN 0.584 nan 8.280 nan 0.000 0.482 76 K N -0.150 120.323 120.400 0.122 0.000 2.625 76 K HA 0.535 4.851 4.320 -0.006 0.000 0.284 76 K C -1.806 174.846 176.600 0.087 0.000 0.984 76 K CA -1.189 55.080 56.287 -0.029 0.000 0.865 76 K CB 1.538 34.029 32.500 -0.016 0.000 1.468 76 K HN 0.555 nan 8.250 nan 0.000 0.407 77 R N 0.963 121.484 120.500 0.037 0.000 2.368 77 R HA 0.594 4.931 4.340 -0.006 0.000 0.302 77 R C -0.923 175.400 176.300 0.038 0.000 1.002 77 R CA -0.985 55.154 56.100 0.064 0.000 0.929 77 R CB 1.539 31.868 30.300 0.048 0.000 1.073 77 R HN 0.475 nan 8.270 nan 0.000 0.464 78 V N 3.464 123.403 119.914 0.041 0.000 2.577 78 V HA 0.120 4.236 4.120 -0.006 0.000 0.294 78 V C -0.225 175.884 176.094 0.024 0.000 1.052 78 V CA -0.960 61.356 62.300 0.027 0.000 0.891 78 V CB 1.495 33.334 31.823 0.026 0.000 1.017 78 V HN 0.798 nan 8.190 nan 0.000 0.436 79 N N 3.527 122.238 118.700 0.018 0.000 2.735 79 N HA -0.190 4.546 4.740 -0.006 0.000 0.248 79 N C 1.117 176.638 175.510 0.019 0.000 1.083 79 N CA 2.054 55.113 53.050 0.016 0.000 0.703 79 N CB -0.958 37.536 38.487 0.012 0.000 1.005 79 N HN 1.722 nan 8.380 nan 0.000 0.550 80 G N -2.816 105.999 108.800 0.024 0.000 2.143 80 G HA2 0.001 3.957 3.960 -0.006 0.000 0.248 80 G HA3 0.001 3.957 3.960 -0.006 0.000 0.248 80 G C 0.205 175.125 174.900 0.034 0.000 0.991 80 G CA 0.842 45.959 45.100 0.028 0.000 0.689 80 G HN 1.186 nan 8.290 nan 0.000 0.522 81 A N -0.865 121.979 122.820 0.040 0.000 2.386 81 A HA 0.881 5.198 4.320 -0.006 0.000 0.308 81 A C -0.100 177.528 177.584 0.073 0.000 1.128 81 A CA -0.820 51.242 52.037 0.042 0.000 0.789 81 A CB 1.182 20.198 19.000 0.027 0.000 1.325 81 A HN 0.679 nan 8.150 nan 0.000 0.437 82 I N 1.283 121.896 120.570 0.071 0.000 2.304 82 I HA 0.331 4.497 4.170 -0.006 0.000 0.291 82 I C -0.836 175.338 176.117 0.094 0.000 1.018 82 I CA -0.444 60.929 61.300 0.122 0.000 1.260 82 I CB 1.438 39.468 38.000 0.049 0.000 1.390 82 I HN 0.222 nan 8.210 nan 0.000 0.475 83 V N 6.226 126.223 119.914 0.139 0.000 2.357 83 V HA 0.208 4.325 4.120 -0.006 0.000 0.284 83 V C -0.123 176.054 176.094 0.139 0.000 1.018 83 V CA -0.618 61.740 62.300 0.096 0.000 0.841 83 V CB 1.468 33.334 31.823 0.072 0.000 0.991 83 V HN 0.795 nan 8.190 nan 0.000 0.437 84 c N 5.089 123.737 118.600 0.079 0.000 2.464 84 c HA 0.282 4.848 4.570 -0.006 0.000 0.370 84 c C 1.008 175.138 174.090 0.067 0.000 1.267 84 c CA -0.655 55.721 56.329 0.079 0.000 1.781 84 c CB -1.143 41.340 42.510 -0.046 0.000 2.431 84 c HN 0.860 nan 8.230 nan 0.000 0.556 85 E N 1.910 122.174 120.200 0.106 0.000 2.425 85 E HA 0.055 4.401 4.350 -0.006 0.000 0.258 85 E C 0.524 177.149 176.600 0.041 0.000 1.151 85 E CA 0.152 56.593 56.400 0.068 0.000 0.958 85 E CB 0.609 30.354 29.700 0.075 0.000 0.968 85 E HN 0.585 nan 8.360 nan 0.000 0.451 89 T N -1.413 113.144 114.554 0.006 0.000 2.652 89 T HA 0.356 4.702 4.350 -0.006 0.000 0.345 89 T C 1.976 176.662 174.700 -0.024 0.000 1.051 89 T CA 1.832 63.927 62.100 -0.008 0.000 1.021 89 T CB 0.557 69.421 68.868 -0.008 0.000 1.141 89 T HN 1.680 nan 8.240 nan 0.000 0.518 90 S N -1.156 114.525 115.700 -0.032 0.000 2.412 90 S HA -0.047 4.419 4.470 -0.006 0.000 0.223 90 S C 2.410 176.972 174.600 -0.064 0.000 1.048 90 S CA 0.674 58.846 58.200 -0.046 0.000 0.954 90 S CB -1.252 61.923 63.200 -0.041 0.000 0.840 90 S HN 0.806 nan 8.310 nan 0.000 0.503 91 c N 2.550 121.115 118.600 -0.059 0.000 2.353 91 c HA -0.175 4.392 4.570 -0.006 0.000 0.272 91 c C 2.882 176.914 174.090 -0.097 0.000 1.165 91 c CA 1.852 58.135 56.329 -0.076 0.000 1.786 91 c CB -1.418 41.055 42.510 -0.062 0.000 2.071 91 c HN 0.713 nan 8.230 nan 0.000 0.451 92 E N -0.123 120.036 120.200 -0.070 0.000 2.047 92 E HA -0.175 4.171 4.350 -0.006 0.000 0.191 92 E C 1.860 178.354 176.600 -0.177 0.000 0.987 92 E CA 1.069 57.420 56.400 -0.080 0.000 0.799 92 E CB -0.369 29.342 29.700 0.017 0.000 0.752 92 E HN 0.577 nan 8.360 nan 0.000 0.449 93 N N 1.183 119.813 118.700 -0.117 0.000 2.021 93 N HA -0.183 4.553 4.740 -0.006 0.000 0.198 93 N C 1.769 177.173 175.510 -0.176 0.000 1.041 93 N CA 1.499 54.475 53.050 -0.123 0.000 0.862 93 N CB -0.189 38.252 38.487 -0.077 0.000 1.048 93 N HN 0.145 nan 8.380 nan 0.000 0.427 94 R N 0.097 120.508 120.500 -0.148 0.000 2.075 94 R HA 0.024 4.360 4.340 -0.006 0.000 0.232 94 R C 2.132 178.322 176.300 -0.182 0.000 1.126 94 R CA 0.869 56.882 56.100 -0.146 0.000 0.963 94 R CB -0.361 29.875 30.300 -0.107 0.000 0.858 94 R HN 0.226 nan 8.270 nan 0.000 0.435 95 I N 1.175 121.614 120.570 -0.218 0.000 2.118 95 I HA -0.378 3.789 4.170 -0.006 0.000 0.241 95 I C 2.778 178.702 176.117 -0.322 0.000 1.070 95 I CA 1.146 62.313 61.300 -0.222 0.000 1.327 95 I CB -1.373 36.489 38.000 -0.230 0.000 1.034 95 I HN 0.328 nan 8.210 nan 0.000 0.405 96 c N 1.561 119.758 118.600 -0.672 0.000 2.359 96 c HA -0.223 4.343 4.570 -0.006 0.000 0.277 96 c C 2.867 176.725 174.090 -0.387 0.000 1.192 96 c CA 1.396 57.188 56.329 -0.894 0.000 1.759 96 c CB -0.945 40.967 42.510 -0.997 0.000 2.038 96 c HN 0.485 nan 8.230 nan 0.000 0.448 97 E N -0.187 119.847 120.200 -0.277 0.000 2.114 97 E HA -0.235 4.111 4.350 -0.006 0.000 0.199 97 E C 2.250 178.758 176.600 -0.154 0.000 1.008 97 E CA 1.792 58.086 56.400 -0.175 0.000 0.810 97 E CB -0.959 28.660 29.700 -0.135 0.000 0.739 97 E HN 0.792 nan 8.360 nan 0.000 0.456 98 c N 1.040 119.553 118.600 -0.145 0.000 2.413 98 c HA -0.144 4.423 4.570 -0.006 0.000 0.277 98 c C 2.202 176.223 174.090 -0.116 0.000 1.265 98 c CA 0.754 57.009 56.329 -0.123 0.000 1.752 98 c CB -0.800 41.662 42.510 -0.079 0.000 1.998 98 c HN 0.398 nan 8.230 nan 0.000 0.489 99 D N 0.524 120.830 120.400 -0.156 0.000 2.110 99 D HA -0.102 4.534 4.640 -0.006 0.000 0.202 99 D C 2.103 178.311 176.300 -0.153 0.000 0.975 99 D CA 0.921 54.777 54.000 -0.240 0.000 0.839 99 D CB -0.629 40.041 40.800 -0.217 0.000 0.996 99 D HN 0.500 nan 8.370 nan 0.000 0.464 100 K N 1.087 121.396 120.400 -0.152 0.000 2.107 100 K HA -0.253 4.063 4.320 -0.006 0.000 0.211 100 K C 1.941 178.454 176.600 -0.145 0.000 1.049 100 K CA 1.781 57.981 56.287 -0.145 0.000 0.927 100 K CB -0.146 32.273 32.500 -0.135 0.000 0.714 100 K HN 0.064 nan 8.250 nan 0.000 0.452 101 A N 1.062 123.793 122.820 -0.149 0.000 1.845 101 A HA -0.098 4.219 4.320 -0.006 0.000 0.215 101 A C 2.448 179.887 177.584 -0.241 0.000 1.195 101 A CA 2.152 54.096 52.037 -0.155 0.000 0.616 101 A CB -1.163 17.759 19.000 -0.129 0.000 0.832 101 A HN 0.554 nan 8.150 nan 0.000 0.443 102 A N -0.153 122.480 122.820 -0.311 0.000 1.903 102 A HA 0.012 4.328 4.320 -0.006 0.000 0.219 102 A C 2.550 179.533 177.584 -1.003 0.000 1.191 102 A CA 2.817 54.473 52.037 -0.636 0.000 0.638 102 A CB -1.225 17.353 19.000 -0.704 0.000 0.823 102 A HN 1.214 nan 8.150 nan 0.000 0.451 103 A N -0.568 121.917 122.820 -0.557 0.000 1.877 103 A HA -0.058 4.259 4.320 -0.006 0.000 0.216 103 A C 1.957 179.391 177.584 -0.251 0.000 1.186 103 A CA 1.814 53.614 52.037 -0.395 0.000 0.620 103 A CB -0.588 18.336 19.000 -0.127 0.000 0.822 103 A HN 0.414 nan 8.150 nan 0.000 0.443 104 I N -0.561 119.894 120.570 -0.192 0.000 2.286 104 I HA -0.216 3.950 4.170 -0.006 0.000 0.248 104 I C 2.624 178.683 176.117 -0.096 0.000 1.115 104 I CA 0.534 61.771 61.300 -0.105 0.000 1.392 104 I CB -1.131 36.817 38.000 -0.087 0.000 1.065 104 I HN 0.514 nan 8.210 nan 0.000 0.418 105 c N 0.083 118.571 118.600 -0.186 0.000 2.425 105 c HA -0.194 4.373 4.570 -0.006 0.000 0.277 105 c C 2.861 176.980 174.090 0.047 0.000 1.280 105 c CA 0.485 56.746 56.329 -0.114 0.000 1.744 105 c CB -1.153 41.238 42.510 -0.197 0.000 1.989 105 c HN 0.399 nan 8.230 nan 0.000 0.491 106 F N 1.214 121.120 119.950 -0.073 0.000 2.113 106 F HA 0.025 4.548 4.527 -0.006 0.000 0.297 106 F C 2.569 178.359 175.800 -0.016 0.000 1.103 106 F CA 1.547 59.507 58.000 -0.068 0.000 1.248 106 F CB -1.441 37.391 39.000 -0.280 0.000 0.999 106 F HN 0.256 nan 8.300 nan 0.000 0.475 107 R N 0.552 121.142 120.500 0.149 0.000 2.096 107 R HA -0.230 4.107 4.340 -0.006 0.000 0.240 107 R C 2.126 178.471 176.300 0.075 0.000 1.139 107 R CA 2.009 58.158 56.100 0.081 0.000 0.952 107 R CB -0.457 29.865 30.300 0.037 0.000 0.854 107 R HN 0.335 nan 8.270 nan 0.000 0.436 108 Q N -0.453 119.387 119.800 0.065 0.000 2.170 108 Q HA -0.077 4.259 4.340 -0.006 0.000 0.203 108 Q C 0.858 176.902 176.000 0.075 0.000 0.976 108 Q CA 1.274 57.110 55.803 0.056 0.000 0.858 108 Q CB 0.152 28.912 28.738 0.037 0.000 0.907 108 Q HN 0.389 nan 8.270 nan 0.000 0.433 109 N N -0.292 118.474 118.700 0.111 0.000 2.214 109 N HA 0.100 4.836 4.740 -0.006 0.000 0.214 109 N C 0.914 176.510 175.510 0.142 0.000 1.132 109 N CA 0.056 53.178 53.050 0.120 0.000 0.856 109 N CB 0.529 39.096 38.487 0.134 0.000 1.020 109 N HN 0.230 nan 8.380 nan 0.000 0.509 110 L N 0.787 122.089 121.223 0.132 0.000 2.261 110 L HA -0.142 4.195 4.340 -0.006 0.000 0.216 110 L C 1.737 178.682 176.870 0.126 0.000 1.114 110 L CA 0.870 55.786 54.840 0.127 0.000 0.777 110 L CB -0.193 41.904 42.059 0.064 0.000 0.910 110 L HN 0.243 nan 8.230 nan 0.000 0.440 111 N N -0.640 118.120 118.700 0.100 0.000 2.223 111 N HA -0.160 4.577 4.740 -0.006 0.000 0.185 111 N C 1.501 177.075 175.510 0.106 0.000 1.016 111 N CA 2.004 55.105 53.050 0.085 0.000 0.863 111 N CB -0.270 38.256 38.487 0.065 0.000 0.983 111 N HN 0.442 nan 8.380 nan 0.000 0.429 112 T N -3.474 111.158 114.554 0.129 0.000 3.085 112 T HA 0.033 4.379 4.350 -0.006 0.000 0.264 112 T C 0.255 175.066 174.700 0.185 0.000 1.019 112 T CA -0.666 61.515 62.100 0.134 0.000 0.910 112 T CB -0.753 68.180 68.868 0.109 0.000 1.059 112 T HN 0.138 nan 8.240 nan 0.000 0.542 113 Y N 3.305 123.654 120.300 0.081 0.000 2.834 113 Y HA 0.329 4.875 4.550 -0.006 0.000 0.355 113 Y C 0.418 176.405 175.900 0.145 0.000 1.287 113 Y CA -0.328 57.834 58.100 0.103 0.000 1.647 113 Y CB -0.150 38.320 38.460 0.016 0.000 1.221 113 Y HN 0.265 nan 8.280 nan 0.000 0.519 114 S N 5.539 121.241 115.700 0.003 0.000 2.429 114 S HA 0.240 4.707 4.470 -0.006 0.000 0.302 114 S C 1.044 175.499 174.600 -0.240 0.000 1.115 114 S CA -0.815 57.343 58.200 -0.069 0.000 1.095 114 S CB 0.961 64.088 63.200 -0.122 0.000 0.987 114 S HN 0.896 nan 8.310 nan 0.000 0.474 115 K N 3.252 123.586 120.400 -0.111 0.000 2.173 115 K HA -0.181 4.135 4.320 -0.006 0.000 0.207 115 K C 1.924 178.385 176.600 -0.231 0.000 1.046 115 K CA 1.922 58.146 56.287 -0.106 0.000 0.929 115 K CB -0.098 32.393 32.500 -0.015 0.000 0.720 115 K HN 0.784 nan 8.250 nan 0.000 0.453 116 K N -0.487 119.714 120.400 -0.332 0.000 2.515 116 K HA -0.146 4.170 4.320 -0.006 0.000 0.196 116 K C 0.667 177.017 176.600 -0.417 0.000 1.038 116 K CA 1.275 57.337 56.287 -0.375 0.000 0.967 116 K CB 0.048 32.299 32.500 -0.416 0.000 0.780 116 K HN 0.129 nan 8.250 nan 0.000 0.483 117 Y N 0.576 120.612 120.300 -0.439 0.000 2.449 117 Y HA 0.321 4.868 4.550 -0.006 0.000 0.254 117 Y C 0.750 176.131 175.900 -0.864 0.000 1.140 117 Y CA -0.580 57.095 58.100 -0.709 0.000 1.272 117 Y CB 0.109 37.912 38.460 -1.094 0.000 1.114 117 Y HN -0.028 nan 8.280 nan 0.000 0.525 118 M N 1.061 120.353 119.600 -0.514 0.000 2.245 118 M HA 0.059 4.535 4.480 -0.006 0.000 0.344 118 M C 0.385 176.627 176.300 -0.096 0.000 1.170 118 M CA 0.454 55.600 55.300 -0.256 0.000 1.135 118 M CB 0.373 32.922 32.600 -0.084 0.000 1.574 118 M HN 0.245 nan 8.290 nan 0.000 0.452 119 L N 2.142 123.364 121.223 -0.002 0.000 3.597 119 L HA -0.271 4.066 4.340 -0.006 0.000 0.440 119 L C -0.875 175.995 176.870 0.001 0.000 1.277 119 L CA 0.181 55.036 54.840 0.025 0.000 0.852 119 L CB -2.414 39.651 42.059 0.009 0.000 1.708 119 L HN 0.647 nan 8.230 nan 0.000 0.885 120 Y N 3.730 123.949 120.300 -0.136 0.000 2.383 120 Y HA 0.408 4.954 4.550 -0.006 0.000 0.344 120 Y C -1.457 174.283 175.900 -0.267 0.000 0.986 120 Y CA -2.343 55.654 58.100 -0.170 0.000 1.175 120 Y CB 1.097 39.471 38.460 -0.143 0.000 1.152 120 Y HN 0.003 nan 8.280 nan 0.000 0.511 121 P HA -0.001 nan 4.420 nan 0.000 0.265 121 P C -0.513 176.209 177.300 -0.964 0.000 1.222 121 P CA -0.083 62.511 63.100 -0.845 0.000 0.767 121 P CB 0.480 31.535 31.700 -1.075 0.000 0.801 125 L N 1.127 122.142 121.223 -0.347 0.000 2.554 125 L HA 0.181 4.517 4.340 -0.006 0.000 0.226 125 L C 0.172 177.034 176.870 -0.013 0.000 1.137 125 L CA 0.246 54.981 54.840 -0.175 0.000 0.863 125 L CB -0.193 41.588 42.059 -0.463 0.000 0.985 125 L HN 0.291 nan 8.230 nan 0.000 0.451 126 c N 0.795 119.377 118.600 -0.031 0.000 2.350 126 c HA 0.274 4.840 4.570 -0.006 0.000 0.348 126 c C 1.376 175.471 174.090 0.008 0.000 1.260 126 c CA -1.514 54.816 56.329 0.001 0.000 1.966 126 c CB 1.161 43.636 42.510 -0.057 0.000 2.380 126 c HN 0.306 nan 8.230 nan 0.000 0.535 127 K N 2.787 123.200 120.400 0.022 0.000 2.175 127 K HA 0.171 4.487 4.320 -0.006 0.000 0.198 127 K C 1.217 177.836 176.600 0.031 0.000 1.052 127 K CA 0.685 56.989 56.287 0.029 0.000 1.053 127 K CB -1.066 31.453 32.500 0.031 0.000 1.399 127 K HN 0.742 nan 8.250 nan 0.000 0.524 128 G N -0.258 108.565 108.800 0.038 0.000 3.223 128 G HA2 0.202 4.159 3.960 -0.006 0.000 0.198 128 G HA3 0.202 4.159 3.960 -0.006 0.000 0.198 128 G C -0.679 174.261 174.900 0.067 0.000 1.980 128 G CA 0.129 45.257 45.100 0.046 0.000 0.828 128 G HN 0.384 nan 8.290 nan 0.000 0.680 129 E N -1.107 119.137 120.200 0.074 0.000 2.317 129 E HA 0.657 5.003 4.350 -0.006 0.000 0.270 129 E C -0.756 175.907 176.600 0.105 0.000 0.885 129 E CA -0.587 55.879 56.400 0.110 0.000 0.760 129 E CB 2.243 32.010 29.700 0.111 0.000 1.227 129 E HN 0.267 nan 8.360 nan 0.000 0.434 130 L N 1.494 122.812 121.223 0.159 0.000 2.693 130 L HA 0.672 5.008 4.340 -0.006 0.000 0.253 130 L C -0.333 176.650 176.870 0.188 0.000 1.155 130 L CA -0.579 54.326 54.840 0.108 0.000 1.026 130 L CB 1.132 43.210 42.059 0.031 0.000 1.817 130 L HN 0.442 nan 8.230 nan 0.000 0.556 133 c N 0.000 118.696 118.600 0.160 0.000 2.653 133 c HA 0.000 4.566 4.570 -0.006 0.000 0.325 133 c CA 0.000 56.364 56.329 0.059 0.000 1.963 133 c CB 0.000 42.418 42.510 -0.153 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568