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 1c1j_1_C DATA FIRST_RESID 1 DATA SEQUENCE HLLQFRKMIK KMTGXKEPVV SYAFYGcYcG SGGRGKPKNA TDRccFVHDc DATA SEQUENCE cYEKVTXXGX cXXXXXDPKW DDYTYSWKNG TIVcGGXDDP cKKEVcEcDK DATA SEQUENCE AAAIcFRDNL KTYKKRYMAY PDXILcSSKS EKc 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.320 175.328 -0.014 0.000 0.993 1 H CA 0.000 55.980 56.048 -0.114 0.000 1.023 1 H CB 0.000 29.716 29.762 -0.076 0.000 1.292 2 L N 2.568 123.859 121.223 0.113 0.000 2.201 2 L HA -0.041 4.298 4.340 -0.002 0.000 0.212 2 L C 2.339 179.432 176.870 0.371 0.000 1.105 2 L CA 0.796 55.787 54.840 0.253 0.000 0.775 2 L CB -0.022 42.063 42.059 0.043 0.000 0.913 2 L HN 0.497 nan 8.230 nan 0.000 0.440 3 L N -0.770 120.761 121.223 0.513 0.000 2.291 3 L HA -0.149 4.190 4.340 -0.002 0.000 0.214 3 L C 2.413 179.374 176.870 0.151 0.000 1.120 3 L CA 0.890 55.866 54.840 0.225 0.000 0.799 3 L CB -0.195 41.892 42.059 0.046 0.000 0.925 3 L HN 0.420 nan 8.230 nan 0.000 0.446 4 Q N -1.184 118.700 119.800 0.139 0.000 2.204 4 Q HA -0.125 4.214 4.340 -0.002 0.000 0.198 4 Q C 2.083 178.198 176.000 0.192 0.000 0.946 4 Q CA 0.794 56.645 55.803 0.081 0.000 0.859 4 Q CB -0.075 28.524 28.738 -0.232 0.000 0.946 4 Q HN 0.300 nan 8.270 nan 0.000 0.474 5 F N 2.572 122.569 119.950 0.079 0.000 2.126 5 F HA -0.164 4.362 4.527 -0.001 0.000 0.299 5 F C 2.263 178.109 175.800 0.076 0.000 1.096 5 F CA 1.407 59.461 58.000 0.089 0.000 1.255 5 F CB -0.338 38.725 39.000 0.106 0.000 0.997 5 F HN -0.079 nan 8.300 nan 0.000 0.479 6 R N 0.727 121.268 120.500 0.069 0.000 2.105 6 R HA -0.190 4.149 4.340 -0.002 0.000 0.239 6 R C 2.231 178.553 176.300 0.035 0.000 1.135 6 R CA 1.755 57.828 56.100 -0.045 0.000 0.967 6 R CB -0.248 30.070 30.300 0.030 0.000 0.861 6 R HN 0.299 nan 8.270 nan 0.000 0.442 7 K N -0.239 120.244 120.400 0.138 0.000 2.103 7 K HA -0.038 4.281 4.320 -0.002 0.000 0.204 7 K C 2.234 179.019 176.600 0.308 0.000 1.052 7 K CA 1.501 57.914 56.287 0.210 0.000 0.945 7 K CB -0.034 32.643 32.500 0.294 0.000 0.722 7 K HN 0.190 nan 8.250 nan 0.000 0.443 8 M N 0.379 120.176 119.600 0.328 0.000 2.159 8 M HA -0.178 4.301 4.480 -0.002 0.000 0.263 8 M C 2.078 178.563 176.300 0.308 0.000 1.063 8 M CA 1.601 57.151 55.300 0.417 0.000 1.110 8 M CB -0.323 32.414 32.600 0.227 0.000 1.374 8 M HN 0.138 nan 8.290 nan 0.000 0.411 9 I N -0.171 120.460 120.570 0.102 0.000 2.233 9 I HA -0.274 3.895 4.170 -0.002 0.000 0.243 9 I C 2.518 178.661 176.117 0.044 0.000 1.093 9 I CA 1.200 62.499 61.300 -0.002 0.000 1.380 9 I CB -0.363 37.484 38.000 -0.255 0.000 1.067 9 I HN 0.247 nan 8.210 nan 0.000 0.413 10 K N 1.295 121.724 120.400 0.048 0.000 2.063 10 K HA -0.250 4.069 4.320 -0.002 0.000 0.208 10 K C 2.169 178.788 176.600 0.031 0.000 1.048 10 K CA 1.630 57.941 56.287 0.040 0.000 0.928 10 K CB 0.028 32.550 32.500 0.035 0.000 0.713 10 K HN 0.029 nan 8.250 nan 0.000 0.442 11 K N -0.189 120.245 120.400 0.057 0.000 2.025 11 K HA -0.033 4.286 4.320 -0.002 0.000 0.207 11 K C 2.073 178.665 176.600 -0.013 0.000 1.049 11 K CA 1.596 57.840 56.287 -0.071 0.000 0.933 11 K CB 0.095 32.445 32.500 -0.250 0.000 0.714 11 K HN 0.125 nan 8.250 nan 0.000 0.438 12 M N -0.756 118.946 119.600 0.169 0.000 2.288 12 M HA -0.069 4.410 4.480 -0.002 0.000 0.266 12 M C 1.960 178.323 176.300 0.104 0.000 1.072 12 M CA 1.284 56.694 55.300 0.183 0.000 1.132 12 M CB -0.142 32.613 32.600 0.259 0.000 1.386 12 M HN 0.136 nan 8.290 nan 0.000 0.432 13 T N -0.284 114.323 114.554 0.088 0.000 3.033 13 T HA 0.325 4.674 4.350 -0.002 0.000 0.248 13 T C 0.762 175.482 174.700 0.033 0.000 1.040 13 T CA 1.128 63.273 62.100 0.075 0.000 1.133 13 T CB 0.210 69.142 68.868 0.107 0.000 0.895 13 T HN 0.657 nan 8.240 nan 0.000 0.465 17 E N 3.018 123.218 120.200 0.000 0.000 2.104 17 E HA 0.155 4.504 4.350 -0.002 0.000 0.278 17 E C -2.091 174.536 176.600 0.046 0.000 1.127 17 E CA -2.126 54.288 56.400 0.022 0.000 0.897 17 E CB 0.816 30.527 29.700 0.020 0.000 1.043 17 E HN 0.165 nan 8.360 nan 0.000 0.410 18 P HA -0.215 nan 4.420 nan 0.000 0.216 18 P C 1.189 178.521 177.300 0.053 0.000 1.153 18 P CA 0.847 63.991 63.100 0.074 0.000 0.858 18 P CB 0.169 31.838 31.700 -0.052 0.000 0.789 19 V N -0.945 119.000 119.914 0.050 0.000 2.568 19 V HA -0.187 3.932 4.120 -0.002 0.000 0.253 19 V C 2.284 178.494 176.094 0.193 0.000 1.072 19 V CA 1.703 64.055 62.300 0.087 0.000 1.084 19 V CB -0.839 31.048 31.823 0.107 0.000 0.676 19 V HN -0.001 nan 8.190 nan 0.000 0.469 20 V N -1.091 118.911 119.914 0.147 0.000 2.490 20 V HA -0.033 4.086 4.120 -0.002 0.000 0.238 20 V C 2.217 178.402 176.094 0.151 0.000 1.056 20 V CA 1.658 64.059 62.300 0.168 0.000 1.075 20 V CB -0.087 31.787 31.823 0.086 0.000 0.746 20 V HN 0.534 nan 8.190 nan 0.000 0.479 21 S N -1.325 114.388 115.700 0.023 0.000 2.496 21 S HA 0.034 4.503 4.470 -0.002 0.000 0.224 21 S C 1.490 175.915 174.600 -0.291 0.000 0.996 21 S CA 1.010 59.138 58.200 -0.121 0.000 0.927 21 S CB -0.154 62.796 63.200 -0.417 0.000 0.774 21 S HN 0.672 nan 8.310 nan 0.000 0.524 22 Y N -0.137 120.165 120.300 0.002 0.000 2.494 22 Y HA 0.441 4.991 4.550 -0.001 0.000 0.271 22 Y C 2.293 178.127 175.900 -0.110 0.000 1.113 22 Y CA -0.018 58.002 58.100 -0.132 0.000 1.240 22 Y CB -0.211 37.973 38.460 -0.460 0.000 1.268 22 Y HN 0.200 nan 8.280 nan 0.000 0.510 23 A N 0.074 122.859 122.820 -0.059 0.000 2.076 23 A HA -0.131 4.188 4.320 -0.002 0.000 0.220 23 A C 0.770 177.949 177.584 -0.674 0.000 1.160 23 A CA 1.664 53.433 52.037 -0.447 0.000 0.653 23 A CB -0.921 17.627 19.000 -0.753 0.000 0.801 23 A HN 0.475 nan 8.150 nan 0.000 0.455 24 F N -3.453 116.583 119.950 0.144 0.000 2.815 24 F HA 0.295 4.821 4.527 -0.001 0.000 0.323 24 F C 0.044 175.940 175.800 0.160 0.000 1.151 24 F CA -1.107 56.974 58.000 0.135 0.000 1.191 24 F CB -0.183 38.876 39.000 0.099 0.000 1.069 24 F HN 0.169 nan 8.300 nan 0.000 0.514 25 Y N 1.750 122.148 120.300 0.163 0.000 2.319 25 Y HA 0.512 5.061 4.550 -0.002 0.000 0.328 25 Y C 1.167 177.105 175.900 0.063 0.000 1.133 25 Y CA 0.588 58.743 58.100 0.091 0.000 1.265 25 Y CB 0.377 38.836 38.460 -0.003 0.000 1.218 25 Y HN 0.385 nan 8.280 nan 0.000 0.508 26 G N 3.082 111.615 108.800 -0.445 0.000 2.578 26 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.275 26 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.275 26 G C 0.644 175.416 174.900 -0.214 0.000 1.271 26 G CA -0.015 44.800 45.100 -0.475 0.000 0.941 26 G HN 0.885 nan 8.290 nan 0.000 0.564 27 c N -1.241 117.238 118.600 -0.201 0.000 2.780 27 c HA 0.436 5.005 4.570 -0.002 0.000 0.267 27 c C 2.006 175.969 174.090 -0.210 0.000 1.266 27 c CA 1.191 57.420 56.329 -0.167 0.000 1.709 27 c CB -1.024 41.343 42.510 -0.238 0.000 1.975 27 c HN 0.498 nan 8.230 nan 0.000 0.582 28 Y N -1.872 118.475 120.300 0.078 0.000 2.526 28 Y HA 0.073 4.622 4.550 -0.002 0.000 0.265 28 Y C 2.484 178.477 175.900 0.154 0.000 1.092 28 Y CA 0.360 58.543 58.100 0.138 0.000 1.277 28 Y CB -0.375 38.202 38.460 0.196 0.000 1.228 28 Y HN 0.212 nan 8.280 nan 0.000 0.507 29 c N 0.350 119.144 118.600 0.323 0.000 2.413 29 c HA -0.025 4.544 4.570 -0.002 0.000 0.276 29 c C 1.869 176.052 174.090 0.155 0.000 1.236 29 c CA 0.862 57.349 56.329 0.264 0.000 1.735 29 c CB -1.552 41.140 42.510 0.303 0.000 2.031 29 c HN 0.534 nan 8.230 nan 0.000 0.474 30 G N 0.821 109.706 108.800 0.142 0.000 2.441 30 G HA2 0.338 4.297 3.960 -0.002 0.000 0.243 30 G HA3 0.338 4.297 3.960 -0.002 0.000 0.243 30 G C 0.234 175.184 174.900 0.084 0.000 1.281 30 G CA 0.497 45.652 45.100 0.092 0.000 0.854 30 G HN 0.790 nan 8.290 nan 0.000 0.560 31 S N 2.006 117.744 115.700 0.064 0.000 4.045 31 S HA 0.274 4.743 4.470 -0.002 0.000 0.485 31 S C 1.450 176.097 174.600 0.078 0.000 1.097 31 S CA 1.064 59.312 58.200 0.080 0.000 0.930 31 S CB -0.871 62.389 63.200 0.099 0.000 0.685 31 S HN 2.724 nan 8.310 nan 0.000 0.484 32 G N 3.608 112.460 108.800 0.087 0.000 2.552 32 G HA2 0.358 4.317 3.960 -0.002 0.000 0.265 32 G HA3 0.358 4.317 3.960 -0.002 0.000 0.265 32 G C 0.394 175.312 174.900 0.030 0.000 1.234 32 G CA -0.070 45.076 45.100 0.077 0.000 0.944 32 G HN 2.798 nan 8.290 nan 0.000 0.568 33 G N -1.458 107.298 108.800 -0.073 0.000 2.146 33 G HA2 0.636 4.596 3.960 -0.002 0.000 0.261 33 G HA3 0.636 4.596 3.960 -0.002 0.000 0.261 33 G C -0.910 173.717 174.900 -0.454 0.000 1.745 33 G CA 0.625 45.473 45.100 -0.420 0.000 0.905 33 G HN 1.163 nan 8.290 nan 0.000 0.746 34 R N 1.160 121.403 120.500 -0.428 0.000 2.960 34 R HA 0.887 5.227 4.340 -0.002 0.000 0.249 34 R C 1.095 177.268 176.300 -0.212 0.000 1.192 34 R CA 1.110 57.091 56.100 -0.199 0.000 1.035 34 R CB 1.489 31.744 30.300 -0.074 0.000 1.234 34 R HN 2.459 nan 8.270 nan 0.000 0.493 35 G N 1.124 109.898 108.800 -0.044 0.000 2.697 35 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.240 35 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.240 35 G C -1.126 173.811 174.900 0.062 0.000 1.346 35 G CA 0.071 45.165 45.100 -0.010 0.000 0.887 35 G HN 0.597 nan 8.290 nan 0.000 0.569 36 K N 1.269 121.681 120.400 0.020 0.000 2.130 36 K HA 0.563 4.882 4.320 -0.002 0.000 0.268 36 K C -2.231 174.375 176.600 0.010 0.000 0.983 36 K CA -1.668 54.612 56.287 -0.011 0.000 0.893 36 K CB 1.271 33.730 32.500 -0.068 0.000 1.066 36 K HN 0.292 nan 8.250 nan 0.000 0.450 37 P HA -0.045 nan 4.420 nan 0.000 0.262 37 P C -0.225 176.995 177.300 -0.134 0.000 1.182 37 P CA 0.048 63.140 63.100 -0.014 0.000 0.761 37 P CB 0.737 32.348 31.700 -0.149 0.000 0.795 38 K N 2.745 122.996 120.400 -0.249 0.000 2.002 38 K HA -0.089 4.230 4.320 -0.002 0.000 0.209 38 K C 1.127 177.474 176.600 -0.422 0.000 1.048 38 K CA 1.725 57.697 56.287 -0.525 0.000 0.930 38 K CB -0.195 31.668 32.500 -1.061 0.000 0.714 38 K HN 0.706 nan 8.250 nan 0.000 0.438 39 N N -3.536 115.006 118.700 -0.263 0.000 3.439 39 N HA 0.221 4.960 4.740 -0.002 0.000 0.313 39 N C 0.522 176.049 175.510 0.029 0.000 1.598 39 N CA 0.111 53.111 53.050 -0.082 0.000 0.830 39 N CB 0.195 38.676 38.487 -0.010 0.000 1.849 39 N HN -0.117 nan 8.380 nan 0.000 0.598 40 A N -0.100 122.766 122.820 0.077 0.000 1.940 40 A HA -0.108 4.211 4.320 -0.002 0.000 0.219 40 A C 1.773 179.442 177.584 0.141 0.000 1.176 40 A CA 2.641 54.735 52.037 0.094 0.000 0.631 40 A CB -1.498 17.562 19.000 0.100 0.000 0.814 40 A HN 0.768 nan 8.150 nan 0.000 0.446 41 T N -0.637 114.028 114.554 0.186 0.000 2.904 41 T HA -0.083 4.266 4.350 -0.002 0.000 0.267 41 T C 1.629 176.506 174.700 0.296 0.000 1.059 41 T CA 1.306 63.542 62.100 0.227 0.000 1.137 41 T CB -0.284 68.584 68.868 -0.000 0.000 0.879 41 T HN 0.493 nan 8.240 nan 0.000 0.467 42 D N 0.924 121.505 120.400 0.302 0.000 2.224 42 D HA -0.022 4.617 4.640 -0.002 0.000 0.205 42 D C 2.214 178.653 176.300 0.233 0.000 0.965 42 D CA 0.599 54.779 54.000 0.300 0.000 0.852 42 D CB -0.070 40.804 40.800 0.123 0.000 0.947 42 D HN 0.250 nan 8.370 nan 0.000 0.494 43 R N -0.642 119.948 120.500 0.150 0.000 2.115 43 R HA -0.025 4.314 4.340 -0.002 0.000 0.226 43 R C 2.206 178.591 176.300 0.141 0.000 1.100 43 R CA 1.071 57.241 56.100 0.116 0.000 0.980 43 R CB -0.351 29.985 30.300 0.060 0.000 0.875 43 R HN 0.167 nan 8.270 nan 0.000 0.445 44 c N -0.510 118.172 118.600 0.136 0.000 2.425 44 c HA -0.108 4.462 4.570 -0.002 0.000 0.277 44 c C 2.739 176.851 174.090 0.036 0.000 1.280 44 c CA 0.426 56.768 56.329 0.022 0.000 1.744 44 c CB -0.917 41.560 42.510 -0.054 0.000 1.989 44 c HN 0.676 nan 8.230 nan 0.000 0.491 45 c N -0.214 118.516 118.600 0.218 0.000 2.457 45 c HA -0.061 4.508 4.570 -0.002 0.000 0.278 45 c C 2.416 176.598 174.090 0.152 0.000 1.309 45 c CA 0.641 57.120 56.329 0.251 0.000 1.735 45 c CB -1.633 41.107 42.510 0.384 0.000 1.992 45 c HN 0.709 nan 8.230 nan 0.000 0.493 46 F N 1.776 121.659 119.950 -0.111 0.000 2.102 46 F HA -0.166 4.360 4.527 -0.002 0.000 0.298 46 F C 2.189 177.833 175.800 -0.261 0.000 1.105 46 F CA 1.926 59.648 58.000 -0.464 0.000 1.239 46 F CB -0.250 38.317 39.000 -0.723 0.000 0.991 46 F HN 0.023 nan 8.300 nan 0.000 0.474 47 V N 0.557 120.259 119.914 -0.353 0.000 2.295 47 V HA -0.340 3.779 4.120 -0.002 0.000 0.246 47 V C 2.530 178.413 176.094 -0.352 0.000 1.049 47 V CA 2.312 64.366 62.300 -0.409 0.000 1.024 47 V CB -1.231 30.476 31.823 -0.192 0.000 0.648 47 V HN 0.536 nan 8.190 nan 0.000 0.447 48 H N 0.125 118.989 119.070 -0.343 0.000 2.422 48 H HA -0.193 4.362 4.556 -0.001 0.000 0.298 48 H C 1.985 177.021 175.328 -0.486 0.000 1.098 48 H CA 1.948 57.739 56.048 -0.428 0.000 1.315 48 H CB 0.048 29.566 29.762 -0.406 0.000 1.382 48 H HN 0.422 nan 8.280 nan 0.000 0.523 49 D N -0.387 119.837 120.400 -0.294 0.000 2.149 49 D HA -0.085 4.554 4.640 -0.002 0.000 0.201 49 D C 2.473 178.609 176.300 -0.272 0.000 0.972 49 D CA 0.749 54.608 54.000 -0.234 0.000 0.835 49 D CB -0.565 40.202 40.800 -0.055 0.000 0.966 49 D HN 0.343 nan 8.370 nan 0.000 0.476 50 c N 0.013 118.361 118.600 -0.421 0.000 2.435 50 c HA -0.088 4.481 4.570 -0.002 0.000 0.279 50 c C 2.973 176.910 174.090 -0.255 0.000 1.321 50 c CA -0.071 56.035 56.329 -0.371 0.000 1.752 50 c CB -0.866 41.328 42.510 -0.527 0.000 1.959 50 c HN 0.471 nan 8.230 nan 0.000 0.500 51 c N -0.213 118.213 118.600 -0.291 0.000 2.462 51 c HA -0.117 4.452 4.570 -0.002 0.000 0.278 51 c C 2.571 176.600 174.090 -0.102 0.000 1.253 51 c CA 0.968 57.161 56.329 -0.227 0.000 1.713 51 c CB -1.451 40.865 42.510 -0.323 0.000 2.049 51 c HN 0.651 nan 8.230 nan 0.000 0.477 52 Y N 1.004 121.084 120.300 -0.368 0.000 2.384 52 Y HA -0.085 4.464 4.550 -0.001 0.000 0.289 52 Y C 2.347 178.131 175.900 -0.193 0.000 1.152 52 Y CA 1.709 59.632 58.100 -0.294 0.000 1.258 52 Y CB -0.830 37.452 38.460 -0.297 0.000 0.979 52 Y HN 0.439 nan 8.280 nan 0.000 0.549 53 E N -0.026 120.162 120.200 -0.020 0.000 2.208 53 E HA -0.110 4.239 4.350 -0.002 0.000 0.193 53 E C 1.958 178.522 176.600 -0.060 0.000 0.988 53 E CA 0.902 57.277 56.400 -0.042 0.000 0.828 53 E CB 0.056 29.721 29.700 -0.059 0.000 0.763 53 E HN 0.196 nan 8.360 nan 0.000 0.478 54 K N -0.837 119.516 120.400 -0.078 0.000 2.167 54 K HA 0.094 4.413 4.320 -0.002 0.000 0.203 54 K C -0.086 176.463 176.600 -0.084 0.000 1.052 54 K CA 0.132 56.372 56.287 -0.080 0.000 0.956 54 K CB 0.287 32.733 32.500 -0.091 0.000 0.735 54 K HN -0.093 nan 8.250 nan 0.000 0.451 55 V N 2.437 122.288 119.914 -0.106 0.000 2.475 55 V HA -0.059 4.060 4.120 -0.002 0.000 0.292 55 V C 0.435 176.469 176.094 -0.100 0.000 1.003 55 V CA 0.576 62.801 62.300 -0.124 0.000 1.120 55 V CB 0.588 32.293 31.823 -0.197 0.000 0.937 55 V HN 0.262 nan 8.190 nan 0.000 0.476 68 P HA -0.087 nan 4.420 nan 0.000 0.222 68 P C 1.130 178.026 177.300 -0.672 0.000 1.147 68 P CA 0.711 63.399 63.100 -0.688 0.000 0.790 68 P CB 0.801 31.724 31.700 -1.294 0.000 0.780 69 K N -1.099 118.914 120.400 -0.646 0.000 2.099 69 K HA -0.015 4.304 4.320 -0.002 0.000 0.203 69 K C 1.419 177.347 176.600 -1.121 0.000 1.047 69 K CA 1.166 56.896 56.287 -0.927 0.000 0.963 69 K CB -0.144 31.587 32.500 -1.283 0.000 0.759 69 K HN 0.139 nan 8.250 nan 0.000 0.451 70 W N 0.700 121.844 121.300 -0.260 0.000 3.008 70 W HA 0.237 4.896 4.660 -0.002 0.000 0.355 70 W C -0.453 176.009 176.519 -0.095 0.000 1.095 70 W CA -0.950 56.206 57.345 -0.316 0.000 1.738 70 W CB 0.575 29.943 29.460 -0.153 0.000 1.091 70 W HN -0.183 nan 8.180 nan 0.000 0.574 71 D N 1.326 121.753 120.400 0.045 0.000 2.277 71 D HA 0.069 4.708 4.640 -0.002 0.000 0.249 71 D C -0.279 176.069 176.300 0.081 0.000 1.134 71 D CA 0.209 54.258 54.000 0.082 0.000 0.863 71 D CB 0.867 41.683 40.800 0.028 0.000 1.143 71 D HN -0.206 nan 8.370 nan 0.000 0.458 72 D N 1.600 122.060 120.400 0.100 0.000 2.351 72 D HA 0.110 4.750 4.640 -0.002 0.000 0.251 72 D C -0.001 176.314 176.300 0.024 0.000 1.137 72 D CA 0.042 54.047 54.000 0.007 0.000 0.879 72 D CB 0.596 41.413 40.800 0.028 0.000 1.181 72 D HN 0.321 nan 8.370 nan 0.000 0.448 73 Y N -1.161 119.202 120.300 0.105 0.000 2.675 73 Y HA 0.627 5.176 4.550 -0.002 0.000 0.328 73 Y C 0.124 176.114 175.900 0.149 0.000 1.092 73 Y CA -1.401 56.748 58.100 0.082 0.000 1.190 73 Y CB 0.379 38.858 38.460 0.033 0.000 1.350 73 Y HN 0.111 nan 8.280 nan 0.000 0.525 74 T N 1.128 115.962 114.554 0.468 0.000 2.807 74 T HA 0.690 5.039 4.350 -0.002 0.000 0.279 74 T C -1.522 173.426 174.700 0.414 0.000 0.993 74 T CA -0.330 61.983 62.100 0.354 0.000 0.970 74 T CB 0.296 69.258 68.868 0.157 0.000 0.950 74 T HN 0.927 nan 8.240 nan 0.000 0.441 75 Y N 0.657 121.055 120.300 0.163 0.000 2.670 75 Y HA 0.817 5.366 4.550 -0.002 0.000 0.334 75 Y C -1.246 174.668 175.900 0.023 0.000 1.185 75 Y CA -1.448 56.683 58.100 0.050 0.000 1.053 75 Y CB 0.883 39.366 38.460 0.038 0.000 1.298 75 Y HN 0.694 nan 8.280 nan 0.000 0.459 76 S N -0.775 114.808 115.700 -0.196 0.000 2.540 76 S HA 0.246 4.715 4.470 -0.002 0.000 0.275 76 S C -1.533 172.998 174.600 -0.116 0.000 1.123 76 S CA -0.775 57.291 58.200 -0.223 0.000 0.907 76 S CB 1.211 64.360 63.200 -0.084 0.000 1.081 76 S HN 0.836 nan 8.310 nan 0.000 0.476 77 W N 2.397 123.677 121.300 -0.034 0.000 3.387 77 W HA 0.240 4.899 4.660 -0.001 0.000 0.403 77 W C 0.951 177.486 176.519 0.026 0.000 1.073 77 W CA -0.372 57.001 57.345 0.047 0.000 1.866 77 W CB 0.226 29.716 29.460 0.050 0.000 0.981 77 W HN 0.503 nan 8.180 nan 0.000 0.802 78 K N 2.524 123.018 120.400 0.158 0.000 2.402 78 K HA -0.177 4.142 4.320 -0.002 0.000 0.279 78 K C 0.688 177.362 176.600 0.124 0.000 1.082 78 K CA 0.548 56.903 56.287 0.113 0.000 1.080 78 K CB -0.484 32.045 32.500 0.050 0.000 0.899 78 K HN 0.292 nan 8.250 nan 0.000 0.469 79 N N 3.405 122.185 118.700 0.135 0.000 2.814 79 N HA -0.151 4.588 4.740 -0.002 0.000 0.247 79 N C 0.381 175.994 175.510 0.171 0.000 1.089 79 N CA 0.798 53.919 53.050 0.119 0.000 0.682 79 N CB -1.180 37.354 38.487 0.077 0.000 0.970 79 N HN 1.060 nan 8.380 nan 0.000 0.554 80 G N -0.855 108.097 108.800 0.254 0.000 2.200 80 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.268 80 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.268 80 G C 0.113 175.316 174.900 0.506 0.000 0.986 80 G CA 1.390 46.690 45.100 0.333 0.000 0.677 80 G HN 0.741 nan 8.290 nan 0.000 0.532 81 T N -0.114 114.660 114.554 0.366 0.000 2.876 81 T HA 0.638 4.988 4.350 -0.002 0.000 0.289 81 T C 0.155 174.755 174.700 -0.168 0.000 1.014 81 T CA -0.744 61.425 62.100 0.115 0.000 0.986 81 T CB 2.294 71.191 68.868 0.048 0.000 1.021 81 T HN 0.268 nan 8.240 nan 0.000 0.458 82 I N 2.169 122.433 120.570 -0.511 0.000 2.556 82 I HA 0.220 4.389 4.170 -0.002 0.000 0.284 82 I C -0.257 175.720 176.117 -0.234 0.000 1.114 82 I CA -0.120 60.828 61.300 -0.587 0.000 1.418 82 I CB 0.644 38.280 38.000 -0.607 0.000 1.394 82 I HN 0.324 nan 8.210 nan 0.000 0.552 83 V N 6.456 126.291 119.914 -0.131 0.000 2.325 83 V HA 0.207 4.326 4.120 -0.002 0.000 0.280 83 V C -0.230 175.852 176.094 -0.021 0.000 1.016 83 V CA -0.715 61.545 62.300 -0.067 0.000 0.818 83 V CB 0.899 32.698 31.823 -0.040 0.000 1.019 83 V HN 0.810 nan 8.190 nan 0.000 0.434 84 c N 4.426 122.993 118.600 -0.056 0.000 2.585 84 c HA 0.723 5.292 4.570 -0.002 0.000 0.406 84 c C 1.319 175.392 174.090 -0.028 0.000 1.312 84 c CA 0.359 56.657 56.329 -0.051 0.000 1.924 84 c CB -0.299 42.110 42.510 -0.169 0.000 2.578 84 c HN 1.067 nan 8.230 nan 0.000 0.580 85 G N 1.075 109.884 108.800 0.015 0.000 3.247 85 G HA2 0.853 4.812 3.960 -0.002 0.000 0.226 85 G HA3 0.853 4.812 3.960 -0.002 0.000 0.226 85 G C -0.225 174.689 174.900 0.023 0.000 1.220 85 G CA 0.210 45.317 45.100 0.011 0.000 0.875 85 G HN 1.605 nan 8.290 nan 0.000 0.606 89 D N 1.961 122.363 120.400 0.004 0.000 2.295 89 D HA 0.182 4.821 4.640 -0.002 0.000 0.248 89 D C -1.603 174.688 176.300 -0.015 0.000 1.154 89 D CA -1.555 52.444 54.000 -0.001 0.000 0.857 89 D CB 2.344 43.150 40.800 0.010 0.000 1.117 89 D HN -0.068 nan 8.370 nan 0.000 0.468 90 P HA -0.001 nan 4.420 nan 0.000 0.224 90 P C 1.650 178.918 177.300 -0.054 0.000 1.157 90 P CA 0.148 63.223 63.100 -0.041 0.000 0.799 90 P CB 0.229 31.905 31.700 -0.039 0.000 0.809 91 c N 0.209 118.781 118.600 -0.047 0.000 2.453 91 c HA -0.043 4.527 4.570 -0.002 0.000 0.277 91 c C 2.495 176.543 174.090 -0.071 0.000 1.262 91 c CA 1.248 57.540 56.329 -0.062 0.000 1.718 91 c CB -1.469 41.011 42.510 -0.051 0.000 2.031 91 c HN 0.081 nan 8.230 nan 0.000 0.480 92 K N 0.562 120.940 120.400 -0.036 0.000 2.057 92 K HA -0.134 4.185 4.320 -0.002 0.000 0.206 92 K C 2.173 178.738 176.600 -0.058 0.000 1.050 92 K CA 1.478 57.762 56.287 -0.004 0.000 0.935 92 K CB -0.201 32.339 32.500 0.066 0.000 0.715 92 K HN 0.492 nan 8.250 nan 0.000 0.439 93 K N 1.172 121.529 120.400 -0.071 0.000 2.147 93 K HA -0.179 4.140 4.320 -0.002 0.000 0.205 93 K C 1.867 178.362 176.600 -0.176 0.000 1.049 93 K CA 1.453 57.667 56.287 -0.122 0.000 0.936 93 K CB 0.094 32.545 32.500 -0.081 0.000 0.722 93 K HN 0.126 nan 8.250 nan 0.000 0.446 94 E N -0.075 120.039 120.200 -0.144 0.000 2.031 94 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 94 E C 1.966 178.446 176.600 -0.201 0.000 0.994 94 E CA 1.632 57.939 56.400 -0.155 0.000 0.800 94 E CB -0.061 29.562 29.700 -0.128 0.000 0.752 94 E HN 0.309 nan 8.360 nan 0.000 0.447 95 V N 0.140 119.927 119.914 -0.212 0.000 2.515 95 V HA -0.210 3.909 4.120 -0.002 0.000 0.250 95 V C 2.297 178.194 176.094 -0.329 0.000 1.058 95 V CA 2.027 64.180 62.300 -0.245 0.000 1.064 95 V CB -0.439 31.220 31.823 -0.273 0.000 0.675 95 V HN 0.492 nan 8.190 nan 0.000 0.461 96 c N 0.776 119.043 118.600 -0.555 0.000 2.440 96 c HA -0.061 4.508 4.570 -0.002 0.000 0.278 96 c C 2.729 176.480 174.090 -0.565 0.000 1.295 96 c CA 1.385 57.092 56.329 -1.035 0.000 1.738 96 c CB -1.249 40.581 42.510 -1.132 0.000 1.987 96 c HN 0.713 nan 8.230 nan 0.000 0.492 97 E N -0.141 119.838 120.200 -0.368 0.000 2.204 97 E HA -0.135 4.214 4.350 -0.002 0.000 0.194 97 E C 2.227 178.678 176.600 -0.248 0.000 0.989 97 E CA 1.259 57.499 56.400 -0.266 0.000 0.824 97 E CB -0.486 29.093 29.700 -0.201 0.000 0.756 97 E HN 0.766 nan 8.360 nan 0.000 0.477 98 c N 1.204 119.651 118.600 -0.256 0.000 2.462 98 c HA -0.108 4.461 4.570 -0.002 0.000 0.278 98 c C 2.277 176.198 174.090 -0.281 0.000 1.253 98 c CA 0.593 56.754 56.329 -0.281 0.000 1.713 98 c CB -0.726 41.622 42.510 -0.270 0.000 2.049 98 c HN 0.390 nan 8.230 nan 0.000 0.477 99 D N 0.742 120.962 120.400 -0.300 0.000 2.104 99 D HA -0.148 4.491 4.640 -0.002 0.000 0.194 99 D C 2.178 178.371 176.300 -0.178 0.000 0.994 99 D CA 1.093 54.845 54.000 -0.413 0.000 0.830 99 D CB -0.529 40.107 40.800 -0.274 0.000 0.959 99 D HN 0.497 nan 8.370 nan 0.000 0.452 100 K N 0.724 120.995 120.400 -0.215 0.000 2.097 100 K HA -0.098 4.221 4.320 -0.002 0.000 0.206 100 K C 1.918 178.432 176.600 -0.143 0.000 1.049 100 K CA 1.284 57.462 56.287 -0.181 0.000 0.933 100 K CB -0.056 32.303 32.500 -0.235 0.000 0.717 100 K HN 0.061 nan 8.250 nan 0.000 0.442 101 A N 0.966 123.687 122.820 -0.163 0.000 1.930 101 A HA -0.017 4.302 4.320 -0.002 0.000 0.217 101 A C 2.305 179.771 177.584 -0.196 0.000 1.175 101 A CA 1.631 53.573 52.037 -0.158 0.000 0.627 101 A CB -0.550 18.353 19.000 -0.163 0.000 0.815 101 A HN 0.468 nan 8.150 nan 0.000 0.443 102 A N 0.051 122.740 122.820 -0.219 0.000 1.873 102 A HA 0.186 4.505 4.320 -0.002 0.000 0.215 102 A C 2.528 179.727 177.584 -0.641 0.000 1.186 102 A CA 2.028 53.794 52.037 -0.450 0.000 0.616 102 A CB -1.128 17.680 19.000 -0.321 0.000 0.823 102 A HN 1.052 nan 8.150 nan 0.000 0.442 103 A N -0.164 122.549 122.820 -0.178 0.000 1.908 103 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 103 A C 2.144 179.697 177.584 -0.052 0.000 1.181 103 A CA 1.706 53.721 52.037 -0.036 0.000 0.627 103 A CB -0.644 18.427 19.000 0.119 0.000 0.818 103 A HN 0.503 nan 8.150 nan 0.000 0.445 104 I N -1.219 119.305 120.570 -0.075 0.000 2.226 104 I HA -0.290 3.880 4.170 -0.002 0.000 0.245 104 I C 2.677 178.761 176.117 -0.055 0.000 1.100 104 I CA 1.225 62.504 61.300 -0.036 0.000 1.374 104 I CB -0.323 37.648 38.000 -0.048 0.000 1.057 104 I HN 0.549 nan 8.210 nan 0.000 0.413 105 c N 0.704 119.209 118.600 -0.159 0.000 2.413 105 c HA -0.236 4.333 4.570 -0.002 0.000 0.276 105 c C 2.795 176.871 174.090 -0.023 0.000 1.236 105 c CA 0.847 57.091 56.329 -0.141 0.000 1.735 105 c CB -1.102 41.247 42.510 -0.268 0.000 2.031 105 c HN 0.440 nan 8.230 nan 0.000 0.474 106 F N 1.041 120.958 119.950 -0.055 0.000 2.126 106 F HA -0.055 4.471 4.527 -0.001 0.000 0.299 106 F C 2.612 178.417 175.800 0.009 0.000 1.096 106 F CA 1.708 59.662 58.000 -0.076 0.000 1.255 106 F CB -1.181 37.605 39.000 -0.357 0.000 0.997 106 F HN 0.283 nan 8.300 nan 0.000 0.479 107 R N 0.470 121.080 120.500 0.184 0.000 2.081 107 R HA -0.156 4.184 4.340 -0.002 0.000 0.235 107 R C 1.633 177.997 176.300 0.107 0.000 1.131 107 R CA 1.854 58.032 56.100 0.130 0.000 0.960 107 R CB -0.364 29.997 30.300 0.103 0.000 0.856 107 R HN 0.144 nan 8.270 nan 0.000 0.436 108 D N -0.059 120.393 120.400 0.087 0.000 2.269 108 D HA -0.075 4.564 4.640 -0.002 0.000 0.208 108 D C 0.761 177.115 176.300 0.089 0.000 0.963 108 D CA 0.859 54.902 54.000 0.071 0.000 0.864 108 D CB -0.081 40.746 40.800 0.046 0.000 0.936 108 D HN 0.291 nan 8.370 nan 0.000 0.505 109 N N 0.228 119.004 118.700 0.126 0.000 2.203 109 N HA -0.003 4.736 4.740 -0.002 0.000 0.207 109 N C 1.441 177.058 175.510 0.178 0.000 1.130 109 N CA -0.205 52.933 53.050 0.145 0.000 0.861 109 N CB 0.783 39.367 38.487 0.162 0.000 1.005 109 N HN 0.030 nan 8.380 nan 0.000 0.507 110 L N 2.614 123.938 121.223 0.169 0.000 2.137 110 L HA -0.203 4.136 4.340 -0.002 0.000 0.213 110 L C 2.222 179.178 176.870 0.143 0.000 1.085 110 L CA 1.839 56.773 54.840 0.156 0.000 0.760 110 L CB -0.514 41.601 42.059 0.094 0.000 0.893 110 L HN 0.250 nan 8.230 nan 0.000 0.434 111 K N -1.846 118.626 120.400 0.120 0.000 2.283 111 K HA -0.067 4.252 4.320 -0.002 0.000 0.202 111 K C 1.335 178.014 176.600 0.132 0.000 1.048 111 K CA 1.462 57.812 56.287 0.105 0.000 0.948 111 K CB -0.635 31.912 32.500 0.079 0.000 0.742 111 K HN 0.411 nan 8.250 nan 0.000 0.458 112 T N -2.172 112.479 114.554 0.160 0.000 3.176 112 T HA 0.062 4.411 4.350 -0.002 0.000 0.263 112 T C -0.398 174.444 174.700 0.238 0.000 1.021 112 T CA -0.874 61.328 62.100 0.171 0.000 0.905 112 T CB -0.447 68.507 68.868 0.144 0.000 1.057 112 T HN 0.272 nan 8.240 nan 0.000 0.558 113 Y N 2.985 123.358 120.300 0.121 0.000 2.496 113 Y HA 0.465 5.014 4.550 -0.002 0.000 0.334 113 Y C -0.284 175.727 175.900 0.184 0.000 1.080 113 Y CA -0.805 57.381 58.100 0.142 0.000 1.355 113 Y CB 0.385 38.851 38.460 0.011 0.000 1.193 113 Y HN 0.017 nan 8.280 nan 0.000 0.523 114 K N 5.885 126.347 120.400 0.103 0.000 2.235 114 K HA 0.227 4.546 4.320 -0.002 0.000 0.266 114 K C 0.645 177.186 176.600 -0.098 0.000 0.980 114 K CA -0.664 55.635 56.287 0.020 0.000 0.849 114 K CB 1.565 33.985 32.500 -0.132 0.000 1.098 114 K HN 0.612 nan 8.250 nan 0.000 0.445 115 K N 2.633 123.055 120.400 0.036 0.000 2.362 115 K HA -0.143 4.176 4.320 -0.002 0.000 0.200 115 K C 1.194 177.751 176.600 -0.072 0.000 1.046 115 K CA 1.144 57.477 56.287 0.078 0.000 0.952 115 K CB 0.234 32.801 32.500 0.110 0.000 0.753 115 K HN 0.544 nan 8.250 nan 0.000 0.466 116 R N -1.183 119.179 120.500 -0.230 0.000 2.236 116 R HA -0.093 4.246 4.340 -0.002 0.000 0.208 116 R C 0.888 177.024 176.300 -0.273 0.000 1.036 116 R CA 0.938 56.868 56.100 -0.282 0.000 1.001 116 R CB -0.250 29.814 30.300 -0.392 0.000 0.896 116 R HN 0.154 nan 8.270 nan 0.000 0.464 117 Y N 1.911 122.059 120.300 -0.254 0.000 2.510 117 Y HA 0.235 4.785 4.550 -0.001 0.000 0.273 117 Y C 1.267 176.873 175.900 -0.489 0.000 1.119 117 Y CA -0.776 57.021 58.100 -0.504 0.000 1.286 117 Y CB -0.084 37.677 38.460 -1.165 0.000 1.061 117 Y HN 0.085 nan 8.280 nan 0.000 0.542 118 M N -0.507 119.012 119.600 -0.135 0.000 2.240 118 M HA 0.480 4.959 4.480 -0.002 0.000 0.333 118 M C 1.172 177.533 176.300 0.102 0.000 1.110 118 M CA 0.215 55.575 55.300 0.100 0.000 1.173 118 M CB 0.476 33.202 32.600 0.210 0.000 1.458 118 M HN 0.172 nan 8.290 nan 0.000 0.458 119 A N 0.738 123.658 122.820 0.168 0.000 2.783 119 A HA -0.249 4.070 4.320 -0.002 0.000 0.292 119 A C -0.380 177.251 177.584 0.078 0.000 1.495 119 A CA 0.954 53.033 52.037 0.071 0.000 0.787 119 A CB -2.770 16.209 19.000 -0.036 0.000 1.017 119 A HN 0.932 nan 8.150 nan 0.000 0.516 120 Y N 0.387 120.691 120.300 0.006 0.000 2.359 120 Y HA 0.475 5.024 4.550 -0.002 0.000 0.334 120 Y C -1.874 174.028 175.900 0.003 0.000 1.058 120 Y CA -1.562 56.533 58.100 -0.008 0.000 1.244 120 Y CB 0.751 39.199 38.460 -0.021 0.000 1.187 120 Y HN 0.313 nan 8.280 nan 0.000 0.510 121 P HA 0.041 nan 4.420 nan 0.000 0.271 121 P C -0.703 176.546 177.300 -0.085 0.000 1.220 121 P CA 0.043 63.018 63.100 -0.208 0.000 0.768 121 P CB 0.719 32.244 31.700 -0.291 0.000 0.848 125 L N 1.287 122.506 121.223 -0.008 0.000 2.599 125 L HA 0.230 4.569 4.340 -0.002 0.000 0.230 125 L C 0.327 177.300 176.870 0.172 0.000 1.141 125 L CA 0.203 55.065 54.840 0.036 0.000 0.877 125 L CB -0.184 41.799 42.059 -0.127 0.000 1.009 125 L HN 0.316 nan 8.230 nan 0.000 0.447 126 c N -0.204 118.488 118.600 0.153 0.000 2.534 126 c HA 0.230 4.799 4.570 -0.002 0.000 0.385 126 c C 1.464 175.577 174.090 0.037 0.000 1.264 126 c CA -0.646 55.742 56.329 0.098 0.000 2.342 126 c CB 1.114 43.643 42.510 0.033 0.000 2.564 126 c HN 0.323 nan 8.230 nan 0.000 0.603 127 S N 1.300 117.009 115.700 0.015 0.000 2.550 127 S HA -0.012 4.457 4.470 -0.002 0.000 0.285 127 S C 1.253 175.856 174.600 0.006 0.000 1.326 127 S CA 0.159 58.364 58.200 0.008 0.000 1.037 127 S CB 0.496 63.695 63.200 -0.002 0.000 0.838 127 S HN 0.896 nan 8.310 nan 0.000 0.519 128 S N 2.350 118.055 115.700 0.009 0.000 2.478 128 S HA 0.154 4.623 4.470 -0.002 0.000 0.222 128 S C 0.450 175.058 174.600 0.014 0.000 1.008 128 S CA 0.056 58.263 58.200 0.010 0.000 0.928 128 S CB -0.013 63.193 63.200 0.010 0.000 0.781 128 S HN 0.605 nan 8.310 nan 0.000 0.518 129 K N 3.119 123.527 120.400 0.013 0.000 2.300 129 K HA 0.403 4.722 4.320 -0.002 0.000 0.264 129 K C -0.791 175.823 176.600 0.023 0.000 1.083 129 K CA -0.074 56.223 56.287 0.016 0.000 0.958 129 K CB 0.455 32.960 32.500 0.009 0.000 1.318 129 K HN 0.007 nan 8.250 nan 0.000 0.448 130 S N 2.354 118.081 115.700 0.045 0.000 2.576 130 S HA 0.051 4.520 4.470 -0.002 0.000 0.276 130 S C -0.059 174.583 174.600 0.070 0.000 1.339 130 S CA -0.611 57.641 58.200 0.087 0.000 1.039 130 S CB 0.853 64.135 63.200 0.136 0.000 0.902 130 S HN 0.643 nan 8.310 nan 0.000 0.516 131 E N 0.813 121.037 120.200 0.039 0.000 2.373 131 E HA 0.172 4.521 4.350 -0.002 0.000 0.263 131 E C -0.690 175.969 176.600 0.098 0.000 1.073 131 E CA -0.545 55.822 56.400 -0.056 0.000 0.894 131 E CB 0.477 29.951 29.700 -0.378 0.000 1.008 131 E HN 0.162 nan 8.360 nan 0.000 0.420 132 K N 2.095 122.557 120.400 0.104 0.000 2.201 132 K HA 0.211 4.530 4.320 -0.002 0.000 0.278 132 K C -0.742 176.024 176.600 0.276 0.000 1.027 132 K CA -0.423 55.962 56.287 0.164 0.000 0.909 132 K CB 0.754 33.306 32.500 0.085 0.000 1.062 132 K HN 0.519 nan 8.250 nan 0.000 0.465 133 c N 0.000 118.732 118.600 0.220 0.000 2.653 133 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 133 c CA 0.000 56.371 56.329 0.070 0.000 1.963 133 c CB 0.000 42.457 42.510 -0.089 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568