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 1vs5_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.344 176.300 0.073 0.000 1.140 1 M CA 0.000 55.354 55.300 0.091 0.000 0.988 1 M CB 0.000 32.677 32.600 0.128 0.000 1.302 2 R N 0.501 121.043 120.500 0.070 0.000 2.534 2 R HA 0.575 4.915 4.340 0.000 0.000 0.301 2 R C -1.021 175.248 176.300 -0.051 0.000 0.961 2 R CA -0.497 55.552 56.100 -0.085 0.000 0.871 2 R CB 1.320 31.493 30.300 -0.212 0.000 1.170 2 R HN 0.772 nan 8.270 nan 0.000 0.446 3 H N 1.800 120.788 119.070 -0.136 0.000 2.801 3 H HA 0.114 4.670 4.556 0.000 0.000 0.377 3 H C -0.641 174.513 175.328 -0.290 0.000 1.304 3 H CA 0.098 56.123 56.048 -0.039 0.000 1.451 3 H CB 0.519 30.306 29.762 0.042 0.000 1.474 3 H HN 0.447 nan 8.280 nan 0.000 0.620 4 Y N -1.342 119.101 120.300 0.237 0.000 2.853 4 Y HA 0.208 4.759 4.550 0.000 0.000 0.326 4 Y C -0.772 175.199 175.900 0.118 0.000 1.384 4 Y CA -0.898 57.285 58.100 0.138 0.000 1.077 4 Y CB 1.932 40.450 38.460 0.095 0.000 1.395 4 Y HN 0.650 nan 8.280 nan 0.000 0.451 5 E N 1.820 122.208 120.200 0.313 0.000 2.639 5 E HA 0.299 4.649 4.350 0.000 0.000 0.378 5 E C -2.247 174.426 176.600 0.123 0.000 1.002 5 E CA -0.279 56.226 56.400 0.176 0.000 0.747 5 E CB 1.012 30.798 29.700 0.143 0.000 1.571 5 E HN 0.507 nan 8.360 nan 0.000 0.382 6 I N 3.902 124.527 120.570 0.093 0.000 2.378 6 I HA 0.431 4.601 4.170 0.000 0.000 0.291 6 I C -1.650 174.458 176.117 -0.015 0.000 0.992 6 I CA -0.779 60.556 61.300 0.057 0.000 1.154 6 I CB 1.678 39.748 38.000 0.117 0.000 1.315 6 I HN 0.228 nan 8.210 nan 0.000 0.448 7 V N 9.379 129.222 119.914 -0.119 0.000 2.349 7 V HA 0.564 4.684 4.120 0.000 0.000 0.284 7 V C -1.126 174.760 176.094 -0.346 0.000 1.014 7 V CA -0.484 61.624 62.300 -0.320 0.000 0.826 7 V CB 0.699 32.319 31.823 -0.338 0.000 1.009 7 V HN 0.588 nan 8.190 nan 0.000 0.431 8 F N 5.761 125.526 119.950 -0.308 0.000 2.421 8 F HA 0.811 5.338 4.527 0.000 0.000 0.337 8 F C -0.221 175.366 175.800 -0.355 0.000 1.105 8 F CA -1.335 56.423 58.000 -0.403 0.000 1.049 8 F CB 1.484 40.246 39.000 -0.396 0.000 1.139 8 F HN 0.482 nan 8.300 nan 0.000 0.479 9 M N 4.133 123.578 119.600 -0.259 0.000 2.072 9 M HA 0.698 5.178 4.480 0.000 0.000 0.331 9 M C -1.585 174.678 176.300 -0.062 0.000 1.004 9 M CA -0.814 54.283 55.300 -0.338 0.000 0.952 9 M CB 1.312 33.460 32.600 -0.754 0.000 1.511 9 M HN 0.418 nan 8.290 nan 0.000 0.422 10 V N 1.481 121.452 119.914 0.097 0.000 2.785 10 V HA 0.199 4.319 4.120 0.000 0.000 0.300 10 V C 0.880 177.057 176.094 0.139 0.000 1.062 10 V CA -0.632 61.748 62.300 0.133 0.000 1.029 10 V CB 0.941 32.851 31.823 0.145 0.000 1.024 10 V HN 0.789 nan 8.190 nan 0.000 0.477 11 H N 6.154 125.253 119.070 0.048 0.000 3.152 11 H HA -0.027 4.529 4.556 0.000 0.000 0.319 11 H C -1.437 173.932 175.328 0.067 0.000 0.994 11 H CA -0.701 55.372 56.048 0.041 0.000 1.370 11 H CB 1.374 31.152 29.762 0.028 0.000 1.322 11 H HN 0.405 nan 8.280 nan 0.000 0.590 12 P HA -0.143 nan 4.420 nan 0.000 0.216 12 P C 0.258 177.704 177.300 0.244 0.000 1.150 12 P CA 1.196 64.389 63.100 0.156 0.000 0.837 12 P CB 0.414 32.112 31.700 -0.003 0.000 0.786 13 D N -0.290 120.354 120.400 0.408 0.000 2.706 13 D HA 0.088 4.729 4.640 0.000 0.000 0.236 13 D C 1.020 177.363 176.300 0.073 0.000 1.231 13 D CA 0.327 54.435 54.000 0.180 0.000 0.828 13 D CB 0.030 40.901 40.800 0.117 0.000 1.015 13 D HN 0.154 nan 8.370 nan 0.000 0.484 14 Q N -0.906 118.964 119.800 0.117 0.000 1.983 14 Q HA 0.055 4.395 4.340 0.000 0.000 0.204 14 Q C 1.348 177.382 176.000 0.056 0.000 0.789 14 Q CA 0.020 55.852 55.803 0.047 0.000 1.007 14 Q CB 0.711 29.463 28.738 0.025 0.000 1.229 14 Q HN 0.074 nan 8.270 nan 0.000 0.431 15 S N 1.906 117.669 115.700 0.104 0.000 2.387 15 S HA -0.189 4.282 4.470 0.000 0.000 0.230 15 S C 1.665 176.276 174.600 0.018 0.000 1.035 15 S CA 1.987 60.247 58.200 0.099 0.000 1.014 15 S CB 0.185 63.559 63.200 0.290 0.000 0.836 15 S HN 0.506 nan 8.310 nan 0.000 0.466 16 E N 0.990 121.211 120.200 0.034 0.000 2.273 16 E HA -0.275 4.075 4.350 0.000 0.000 0.198 16 E C 1.899 178.488 176.600 -0.018 0.000 1.002 16 E CA 1.542 57.950 56.400 0.014 0.000 0.828 16 E CB -0.653 29.055 29.700 0.013 0.000 0.747 16 E HN 0.841 nan 8.360 nan 0.000 0.491 17 Q N 0.900 120.681 119.800 -0.033 0.000 2.354 17 Q HA -0.010 4.330 4.340 0.000 0.000 0.203 17 Q C 2.192 178.144 176.000 -0.081 0.000 0.933 17 Q CA 0.571 56.340 55.803 -0.055 0.000 0.901 17 Q CB 0.252 28.961 28.738 -0.049 0.000 1.007 17 Q HN 0.162 nan 8.270 nan 0.000 0.495 18 V N 2.956 122.809 119.914 -0.103 0.000 2.250 18 V HA -0.231 3.889 4.120 0.000 0.000 0.250 18 V C -0.620 175.440 176.094 -0.057 0.000 1.060 18 V CA 2.451 64.677 62.300 -0.123 0.000 1.030 18 V CB -1.676 29.872 31.823 -0.459 0.000 0.643 18 V HN 0.472 nan 8.190 nan 0.000 0.445 19 P HA -0.134 nan 4.420 nan 0.000 0.216 19 P C 1.705 178.976 177.300 -0.049 0.000 1.150 19 P CA 2.193 65.285 63.100 -0.014 0.000 0.837 19 P CB -0.255 31.448 31.700 0.004 0.000 0.786 20 G N -0.125 108.628 108.800 -0.080 0.000 2.394 20 G HA2 -0.164 3.796 3.960 0.000 0.000 0.215 20 G HA3 -0.164 3.796 3.960 0.000 0.000 0.215 20 G C 1.678 176.452 174.900 -0.211 0.000 1.165 20 G CA 0.641 45.671 45.100 -0.117 0.000 0.784 20 G HN 0.165 nan 8.290 nan 0.000 0.535 21 M N 0.192 119.634 119.600 -0.263 0.000 2.149 21 M HA 0.001 4.481 4.480 0.000 0.000 0.261 21 M C 2.477 178.357 176.300 -0.699 0.000 1.064 21 M CA 1.187 56.159 55.300 -0.546 0.000 1.102 21 M CB -0.398 31.934 32.600 -0.447 0.000 1.369 21 M HN 0.216 nan 8.290 nan 0.000 0.408 22 I N -0.130 120.288 120.570 -0.254 0.000 2.127 22 I HA -0.293 3.877 4.170 0.000 0.000 0.241 22 I C 2.286 178.336 176.117 -0.112 0.000 1.075 22 I CA 1.495 62.758 61.300 -0.061 0.000 1.334 22 I CB -0.671 37.374 38.000 0.076 0.000 1.040 22 I HN 0.337 nan 8.210 nan 0.000 0.405 23 E N 0.720 120.845 120.200 -0.124 0.000 2.070 23 E HA -0.273 4.077 4.350 0.000 0.000 0.197 23 E C 2.343 178.870 176.600 -0.122 0.000 1.004 23 E CA 1.441 57.785 56.400 -0.094 0.000 0.805 23 E CB -0.111 29.540 29.700 -0.083 0.000 0.744 23 E HN 0.372 nan 8.360 nan 0.000 0.451 24 R N 0.118 120.480 120.500 -0.231 0.000 2.088 24 R HA -0.166 4.174 4.340 0.000 0.000 0.232 24 R C 2.280 178.528 176.300 -0.085 0.000 1.136 24 R CA 1.921 57.895 56.100 -0.209 0.000 0.926 24 R CB -0.721 29.375 30.300 -0.341 0.000 0.837 24 R HN 0.356 nan 8.270 nan 0.000 0.429 25 Y N 0.337 120.553 120.300 -0.141 0.000 2.053 25 Y HA -0.323 4.227 4.550 0.000 0.000 0.277 25 Y C 2.878 178.728 175.900 -0.083 0.000 1.159 25 Y CA 1.180 59.191 58.100 -0.150 0.000 1.125 25 Y CB -1.010 37.343 38.460 -0.178 0.000 0.969 25 Y HN 0.336 nan 8.280 nan 0.000 0.492 26 T N -1.051 113.574 114.554 0.118 0.000 2.624 26 T HA -0.329 4.021 4.350 0.000 0.000 0.268 26 T C 2.013 176.727 174.700 0.024 0.000 1.041 26 T CA 1.412 63.548 62.100 0.059 0.000 1.159 26 T CB -0.995 67.899 68.868 0.043 0.000 0.863 26 T HN 0.403 nan 8.240 nan 0.000 0.434 27 A N 2.288 125.111 122.820 0.005 0.000 1.883 27 A HA 0.227 4.547 4.320 0.000 0.000 0.217 27 A C 2.911 180.494 177.584 -0.002 0.000 1.186 27 A CA 2.438 54.471 52.037 -0.005 0.000 0.624 27 A CB -1.553 17.434 19.000 -0.021 0.000 0.822 27 A HN 0.866 nan 8.150 nan 0.000 0.444 28 A N -0.019 122.803 122.820 0.003 0.000 1.865 28 A HA -0.154 4.166 4.320 0.000 0.000 0.217 28 A C 2.149 179.732 177.584 -0.002 0.000 1.191 28 A CA 1.668 53.704 52.037 -0.001 0.000 0.623 28 A CB -0.726 18.276 19.000 0.003 0.000 0.826 28 A HN 0.509 nan 8.150 nan 0.000 0.444 29 I N -0.283 120.289 120.570 0.003 0.000 2.151 29 I HA -0.284 3.886 4.170 0.000 0.000 0.243 29 I C 2.578 178.697 176.117 0.003 0.000 1.080 29 I CA 1.960 63.260 61.300 -0.001 0.000 1.339 29 I CB -0.609 37.391 38.000 -0.000 0.000 1.039 29 I HN 0.313 nan 8.210 nan 0.000 0.409 30 T N 0.067 114.622 114.554 0.002 0.000 2.788 30 T HA -0.104 4.246 4.350 0.000 0.000 0.268 30 T C 1.771 176.474 174.700 0.005 0.000 1.044 30 T CA 1.374 63.476 62.100 0.003 0.000 1.139 30 T CB -0.595 68.274 68.868 0.001 0.000 0.867 30 T HN 0.585 nan 8.240 nan 0.000 0.454 31 G N 0.482 109.284 108.800 0.002 0.000 2.744 31 G HA2 0.236 4.196 3.960 0.000 0.000 0.211 31 G HA3 0.236 4.196 3.960 0.000 0.000 0.211 31 G C 1.127 176.029 174.900 0.004 0.000 1.143 31 G CA 0.459 45.560 45.100 0.002 0.000 0.788 31 G HN 0.574 nan 8.290 nan 0.000 0.534 32 A N 0.285 123.109 122.820 0.007 0.000 2.507 32 A HA 0.448 4.768 4.320 0.000 0.000 0.270 32 A C 0.997 178.594 177.584 0.022 0.000 1.318 32 A CA 0.334 52.377 52.037 0.011 0.000 0.924 32 A CB -0.128 18.876 19.000 0.008 0.000 1.061 32 A HN 0.256 nan 8.150 nan 0.000 0.516 33 E N -1.681 118.531 120.200 0.021 0.000 3.170 33 E HA -0.196 4.154 4.350 0.000 0.000 0.284 33 E C 0.737 177.361 176.600 0.039 0.000 0.967 33 E CA 0.852 57.269 56.400 0.028 0.000 0.919 33 E CB -2.129 27.589 29.700 0.030 0.000 1.469 33 E HN 0.760 nan 8.360 nan 0.000 0.444 34 G N 0.231 109.053 108.800 0.036 0.000 2.510 34 G HA2 0.544 4.504 3.960 0.000 0.000 0.280 34 G HA3 0.544 4.504 3.960 0.000 0.000 0.280 34 G C -0.199 174.717 174.900 0.027 0.000 1.386 34 G CA -0.465 44.662 45.100 0.045 0.000 1.047 34 G HN -0.015 nan 8.290 nan 0.000 0.527 35 K N -0.992 119.405 120.400 -0.005 0.000 2.523 35 K HA 0.439 4.759 4.320 0.000 0.000 0.257 35 K C -1.320 175.063 176.600 -0.361 0.000 0.932 35 K CA -0.501 55.737 56.287 -0.082 0.000 0.812 35 K CB 2.778 35.326 32.500 0.080 0.000 1.326 35 K HN 0.293 nan 8.250 nan 0.000 0.433 36 I N 3.376 123.751 120.570 -0.326 0.000 2.428 36 I HA 0.228 4.399 4.170 0.000 0.000 0.279 36 I C -0.502 175.431 176.117 -0.306 0.000 1.040 36 I CA -0.739 60.352 61.300 -0.347 0.000 1.171 36 I CB 0.521 38.452 38.000 -0.117 0.000 1.312 36 I HN 0.688 nan 8.210 nan 0.000 0.470 37 H N 3.906 122.979 119.070 0.006 0.000 2.507 37 H HA 0.693 5.249 4.556 0.000 0.000 0.281 37 H C -0.100 175.236 175.328 0.015 0.000 1.160 37 H CA -0.813 55.233 56.048 -0.003 0.000 0.981 37 H CB 0.070 29.807 29.762 -0.041 0.000 1.665 37 H HN 0.531 nan 8.280 nan 0.000 0.554 38 R N 0.843 121.383 120.500 0.067 0.000 3.197 38 R HA 0.475 4.815 4.340 0.000 0.000 0.261 38 R C -2.577 173.759 176.300 0.060 0.000 1.015 38 R CA -0.656 55.494 56.100 0.083 0.000 0.949 38 R CB 0.859 31.225 30.300 0.110 0.000 1.256 38 R HN 0.205 nan 8.270 nan 0.000 0.514 39 L N 2.947 124.214 121.223 0.074 0.000 2.789 39 L HA 0.479 4.819 4.340 0.000 0.000 0.254 39 L C -1.778 175.148 176.870 0.094 0.000 0.952 39 L CA -0.120 54.759 54.840 0.065 0.000 0.942 39 L CB 1.978 44.072 42.059 0.059 0.000 1.502 39 L HN 0.975 nan 8.230 nan 0.000 0.425 40 E N 1.034 121.285 120.200 0.085 0.000 2.478 40 E HA 0.330 4.680 4.350 0.000 0.000 0.293 40 E C -1.882 174.794 176.600 0.126 0.000 1.011 40 E CA -0.778 55.725 56.400 0.172 0.000 0.834 40 E CB 2.095 32.003 29.700 0.346 0.000 1.226 40 E HN 0.395 nan 8.360 nan 0.000 0.419 41 D N 2.389 122.917 120.400 0.214 0.000 2.392 41 D HA 0.291 4.931 4.640 0.000 0.000 0.228 41 D C -0.442 176.086 176.300 0.381 0.000 1.074 41 D CA -0.445 53.684 54.000 0.215 0.000 0.838 41 D CB 0.514 41.438 40.800 0.206 0.000 1.067 41 D HN 0.421 nan 8.370 nan 0.000 0.511 42 W N 3.703 125.016 121.300 0.023 0.000 3.197 42 W HA 0.332 4.992 4.660 0.000 0.000 0.274 42 W C 1.465 177.883 176.519 -0.167 0.000 1.297 42 W CA 0.153 57.467 57.345 -0.052 0.000 1.662 42 W CB -1.005 28.434 29.460 -0.034 0.000 1.106 42 W HN 0.665 nan 8.180 nan 0.000 0.663 43 G N 1.195 109.912 108.800 -0.138 0.000 2.575 43 G HA2 -0.326 3.635 3.960 0.000 0.000 0.267 43 G HA3 -0.326 3.635 3.960 0.000 0.000 0.267 43 G C 0.092 174.664 174.900 -0.547 0.000 1.264 43 G CA -0.211 44.473 45.100 -0.693 0.000 0.935 43 G HN 0.181 nan 8.290 nan 0.000 0.568 44 R N 0.171 120.487 120.500 -0.306 0.000 2.500 44 R HA 0.742 5.083 4.340 0.000 0.000 0.277 44 R C 0.698 176.952 176.300 -0.077 0.000 1.026 44 R CA -0.159 55.882 56.100 -0.099 0.000 1.058 44 R CB 1.366 31.648 30.300 -0.031 0.000 1.078 44 R HN 0.833 nan 8.270 nan 0.000 0.509 45 R N 1.173 121.638 120.500 -0.057 0.000 2.709 45 R HA 0.040 4.380 4.340 0.000 0.000 0.270 45 R C -1.467 174.795 176.300 -0.063 0.000 1.038 45 R CA -0.779 55.264 56.100 -0.096 0.000 0.872 45 R CB 1.270 31.451 30.300 -0.199 0.000 1.259 45 R HN 0.782 nan 8.270 nan 0.000 0.473 46 Q N 2.662 122.434 119.800 -0.046 0.000 2.524 46 Q HA 0.324 4.664 4.340 0.000 0.000 0.246 46 Q C -0.955 175.030 176.000 -0.026 0.000 1.063 46 Q CA -0.042 55.757 55.803 -0.006 0.000 0.945 46 Q CB 0.691 29.437 28.738 0.013 0.000 1.292 46 Q HN 0.471 nan 8.270 nan 0.000 0.518 47 L N 0.620 121.843 121.223 -0.000 0.000 2.313 47 L HA 0.601 4.941 4.340 0.000 0.000 0.268 47 L C 0.767 177.633 176.870 -0.007 0.000 1.010 47 L CA -0.689 54.130 54.840 -0.034 0.000 0.814 47 L CB 1.433 43.434 42.059 -0.097 0.000 1.304 47 L HN 0.959 nan 8.230 nan 0.000 0.441 48 A N 0.580 123.401 122.820 0.002 0.000 1.897 48 A HA -0.005 4.315 4.320 0.000 0.000 0.215 48 A C 0.246 177.964 177.584 0.222 0.000 1.181 48 A CA 1.411 53.531 52.037 0.139 0.000 0.620 48 A CB -0.271 18.893 19.000 0.273 0.000 0.821 48 A HN 0.658 nan 8.150 nan 0.000 0.443 49 Y N -3.748 116.580 120.300 0.048 0.000 2.553 49 Y HA 0.642 5.192 4.550 0.000 0.000 0.347 49 Y C -2.977 172.956 175.900 0.055 0.000 1.019 49 Y CA -3.791 54.335 58.100 0.043 0.000 1.032 49 Y CB 0.591 39.071 38.460 0.032 0.000 1.284 49 Y HN -0.109 nan 8.280 nan 0.000 0.466 50 P HA 0.070 nan 4.420 nan 0.000 0.237 50 P C 0.001 177.318 177.300 0.029 0.000 1.701 50 P CA 0.350 63.484 63.100 0.056 0.000 0.955 50 P CB -0.275 31.492 31.700 0.111 0.000 1.937 51 I N 1.361 121.852 120.570 -0.131 0.000 2.845 51 I HA -0.163 4.007 4.170 0.000 0.000 0.290 51 I C 0.609 176.708 176.117 -0.030 0.000 1.202 51 I CA 0.677 61.939 61.300 -0.064 0.000 1.406 51 I CB -0.566 37.258 38.000 -0.293 0.000 1.383 51 I HN 0.192 nan 8.210 nan 0.000 0.549 52 N N 5.387 124.106 118.700 0.031 0.000 2.740 52 N HA -0.245 4.495 4.740 0.000 0.000 0.248 52 N C -0.280 175.229 175.510 -0.002 0.000 1.062 52 N CA 1.360 54.419 53.050 0.016 0.000 0.704 52 N CB -0.416 38.068 38.487 -0.006 0.000 0.968 52 N HN 0.763 nan 8.380 nan 0.000 0.547 53 K N -1.636 118.775 120.400 0.019 0.000 1.814 53 K HA -0.169 4.151 4.320 0.000 0.000 0.820 53 K C -0.239 176.350 176.600 -0.018 0.000 2.437 53 K CA 0.579 56.879 56.287 0.023 0.000 1.524 53 K CB -0.586 31.932 32.500 0.029 0.000 2.773 53 K HN 0.576 nan 8.250 nan 0.000 0.164 54 L N 0.773 122.000 121.223 0.007 0.000 0.588 54 L HA -0.240 4.100 4.340 0.000 0.000 0.356 54 L C 0.861 177.719 176.870 -0.021 0.000 0.998 54 L CA 1.798 56.587 54.840 -0.084 0.000 1.223 54 L CB -0.343 41.584 42.059 -0.221 0.000 0.010 54 L HN 1.013 nan 8.230 nan 0.000 0.092 55 H N 1.162 120.215 119.070 -0.030 0.000 2.467 55 H HA 0.594 5.150 4.556 0.000 0.000 0.275 55 H C 0.098 175.410 175.328 -0.027 0.000 1.131 55 H CA -0.249 55.783 56.048 -0.027 0.000 0.989 55 H CB 0.585 30.342 29.762 -0.009 0.000 1.696 55 H HN 0.431 nan 8.280 nan 0.000 0.574 56 K N 0.395 120.726 120.400 -0.115 0.000 2.642 56 K HA 0.701 5.021 4.320 0.000 0.000 0.290 56 K C -1.663 174.915 176.600 -0.037 0.000 1.006 56 K CA -0.515 55.736 56.287 -0.060 0.000 0.869 56 K CB 2.926 35.377 32.500 -0.082 0.000 1.499 56 K HN 0.285 nan 8.250 nan 0.000 0.403 57 A N 0.707 123.572 122.820 0.076 0.000 2.586 57 A HA 0.421 4.741 4.320 0.000 0.000 0.291 57 A C -2.011 175.751 177.584 0.296 0.000 1.062 57 A CA -0.668 51.450 52.037 0.134 0.000 0.666 57 A CB 1.161 20.216 19.000 0.091 0.000 1.281 57 A HN 0.649 nan 8.150 nan 0.000 0.421 58 H N 0.077 119.249 119.070 0.169 0.000 2.511 58 H HA 0.638 5.194 4.556 0.000 0.000 0.346 58 H C -1.595 173.856 175.328 0.206 0.000 1.128 58 H CA 0.598 56.773 56.048 0.211 0.000 1.342 58 H CB 0.715 30.555 29.762 0.130 0.000 1.470 58 H HN 0.497 nan 8.280 nan 0.000 0.546 59 Y N 1.634 122.013 120.300 0.132 0.000 2.462 59 Y HA 0.446 4.996 4.550 0.000 0.000 0.346 59 Y C -0.471 175.274 175.900 -0.258 0.000 0.976 59 Y CA -0.630 57.423 58.100 -0.078 0.000 1.044 59 Y CB 1.994 40.430 38.460 -0.040 0.000 1.230 59 Y HN 0.284 nan 8.280 nan 0.000 0.455 60 V N 3.909 123.452 119.914 -0.618 0.000 3.048 60 V HA 0.363 4.483 4.120 0.000 0.000 0.303 60 V C -0.953 174.573 176.094 -0.946 0.000 1.214 60 V CA -0.799 61.020 62.300 -0.800 0.000 0.984 60 V CB 2.460 33.696 31.823 -0.978 0.000 1.054 60 V HN 0.596 nan 8.190 nan 0.000 0.430 61 L N 1.569 122.395 121.223 -0.661 0.000 2.849 61 L HA 0.675 5.016 4.340 0.000 0.000 0.230 61 L C 0.353 177.119 176.870 -0.173 0.000 1.589 61 L CA 0.106 54.693 54.840 -0.421 0.000 1.664 61 L CB 1.645 43.544 42.059 -0.266 0.000 2.392 61 L HN 0.929 nan 8.230 nan 0.000 0.586 62 M N -1.061 118.515 119.600 -0.040 0.000 1.420 62 M HA 0.196 4.676 4.480 0.000 0.000 0.268 62 M C -1.304 175.031 176.300 0.060 0.000 2.150 62 M CA 0.148 55.475 55.300 0.045 0.000 0.611 62 M CB 0.134 32.793 32.600 0.098 0.000 2.197 62 M HN 0.516 nan 8.290 nan 0.000 0.646 63 N N 0.289 119.044 118.700 0.092 0.000 2.643 63 N HA -0.079 4.661 4.740 0.000 0.000 0.267 63 N C -0.711 174.850 175.510 0.085 0.000 1.158 63 N CA 0.670 53.798 53.050 0.130 0.000 0.684 63 N CB -1.484 37.084 38.487 0.135 0.000 0.879 63 N HN 0.284 nan 8.380 nan 0.000 0.553 64 V N -0.201 119.776 119.914 0.105 0.000 4.635 64 V HA 0.471 4.591 4.120 0.000 0.000 0.272 64 V C 1.408 177.570 176.094 0.115 0.000 1.265 64 V CA 0.084 62.383 62.300 -0.000 0.000 0.747 64 V CB 1.121 32.979 31.823 0.059 0.000 1.246 64 V HN 0.604 nan 8.190 nan 0.000 0.404 65 E N -1.317 118.980 120.200 0.163 0.000 2.436 65 E HA 0.162 4.512 4.350 0.000 0.000 0.167 65 E C 0.398 177.154 176.600 0.259 0.000 0.898 65 E CA 0.462 57.036 56.400 0.290 0.000 1.354 65 E CB 0.609 30.508 29.700 0.332 0.000 1.442 65 E HN 0.768 nan 8.360 nan 0.000 0.671 66 A N 3.032 125.969 122.820 0.195 0.000 2.536 66 A HA 0.247 4.567 4.320 0.000 0.000 0.234 66 A C -2.176 175.532 177.584 0.207 0.000 1.076 66 A CA -0.425 51.700 52.037 0.147 0.000 0.769 66 A CB -0.422 18.622 19.000 0.073 0.000 1.020 66 A HN 0.092 nan 8.150 nan 0.000 0.508 67 P HA -0.005 nan 4.420 nan 0.000 0.268 67 P C 0.559 177.955 177.300 0.160 0.000 1.204 67 P CA -0.034 63.153 63.100 0.144 0.000 0.768 67 P CB 0.737 32.488 31.700 0.084 0.000 0.842 68 Q N 2.595 122.535 119.800 0.233 0.000 2.242 68 Q HA -0.274 4.066 4.340 0.000 0.000 0.211 68 Q C 1.399 177.433 176.000 0.056 0.000 0.992 68 Q CA 1.620 57.549 55.803 0.210 0.000 0.889 68 Q CB -0.850 28.026 28.738 0.229 0.000 0.913 68 Q HN 0.489 nan 8.270 nan 0.000 0.422 69 E N 1.366 121.595 120.200 0.048 0.000 2.021 69 E HA -0.176 4.174 4.350 0.000 0.000 0.200 69 E C 2.275 178.865 176.600 -0.018 0.000 1.015 69 E CA 2.240 58.649 56.400 0.014 0.000 0.824 69 E CB -0.244 29.468 29.700 0.019 0.000 0.762 69 E HN 0.399 nan 8.360 nan 0.000 0.454 70 V N 0.421 120.324 119.914 -0.019 0.000 2.490 70 V HA -0.234 3.886 4.120 0.000 0.000 0.250 70 V C 2.637 178.670 176.094 -0.101 0.000 1.061 70 V CA 1.910 64.181 62.300 -0.048 0.000 1.064 70 V CB -1.205 30.599 31.823 -0.032 0.000 0.670 70 V HN 0.378 nan 8.190 nan 0.000 0.461 71 I N 0.159 120.647 120.570 -0.137 0.000 2.546 71 I HA -0.024 4.146 4.170 0.000 0.000 0.255 71 I C 1.894 177.889 176.117 -0.202 0.000 1.163 71 I CA 2.090 63.243 61.300 -0.244 0.000 1.457 71 I CB -0.892 36.820 38.000 -0.480 0.000 1.092 71 I HN 0.274 nan 8.210 nan 0.000 0.434 72 D N 1.119 121.440 120.400 -0.131 0.000 2.264 72 D HA -0.153 4.487 4.640 0.000 0.000 0.208 72 D C 1.947 178.193 176.300 -0.089 0.000 0.966 72 D CA 0.867 54.813 54.000 -0.090 0.000 0.864 72 D CB 0.027 40.799 40.800 -0.047 0.000 0.933 72 D HN 0.450 nan 8.370 nan 0.000 0.499 73 E N -0.260 119.881 120.200 -0.100 0.000 2.347 73 E HA -0.111 4.239 4.350 0.000 0.000 0.196 73 E C 1.832 178.343 176.600 -0.149 0.000 1.008 73 E CA 0.210 56.554 56.400 -0.095 0.000 0.852 73 E CB 0.089 29.739 29.700 -0.082 0.000 0.783 73 E HN 0.341 nan 8.360 nan 0.000 0.505 74 L N 1.285 122.378 121.223 -0.216 0.000 2.131 74 L HA -0.063 4.277 4.340 0.000 0.000 0.206 74 L C 1.828 178.565 176.870 -0.222 0.000 1.087 74 L CA 1.458 56.075 54.840 -0.372 0.000 0.767 74 L CB -0.124 41.649 42.059 -0.476 0.000 0.917 74 L HN -0.157 nan 8.230 nan 0.000 0.441 75 E N -0.774 119.377 120.200 -0.082 0.000 2.209 75 E HA -0.177 4.173 4.350 0.000 0.000 0.196 75 E C 2.008 178.573 176.600 -0.060 0.000 0.993 75 E CA 1.679 58.075 56.400 -0.008 0.000 0.819 75 E CB -0.403 29.272 29.700 -0.042 0.000 0.745 75 E HN 0.630 nan 8.360 nan 0.000 0.477 76 T N -1.399 113.099 114.554 -0.094 0.000 2.735 76 T HA -0.148 4.202 4.350 0.000 0.000 0.256 76 T C 2.132 176.793 174.700 -0.065 0.000 1.042 76 T CA 1.720 63.750 62.100 -0.116 0.000 1.147 76 T CB -1.127 67.731 68.868 -0.016 0.000 0.865 76 T HN 0.349 nan 8.240 nan 0.000 0.421 77 T N 0.398 114.929 114.554 -0.038 0.000 2.759 77 T HA -0.073 4.277 4.350 0.000 0.000 0.269 77 T C 1.780 176.493 174.700 0.022 0.000 1.042 77 T CA 0.895 62.992 62.100 -0.005 0.000 1.140 77 T CB -1.170 67.641 68.868 -0.094 0.000 0.864 77 T HN 0.388 nan 8.240 nan 0.000 0.455 78 F N 1.340 121.221 119.950 -0.115 0.000 2.134 78 F HA -0.052 4.475 4.527 0.000 0.000 0.299 78 F C 3.164 178.899 175.800 -0.110 0.000 1.097 78 F CA 0.477 58.397 58.000 -0.134 0.000 1.264 78 F CB 0.013 38.897 39.000 -0.193 0.000 1.001 78 F HN 0.000 nan 8.300 nan 0.000 0.479 79 R N 0.180 120.695 120.500 0.025 0.000 2.061 79 R HA -0.109 4.231 4.340 0.000 0.000 0.230 79 R C 1.171 177.428 176.300 -0.071 0.000 1.140 79 R CA 1.054 57.071 56.100 -0.137 0.000 0.940 79 R CB -1.199 28.865 30.300 -0.393 0.000 0.839 79 R HN 0.147 nan 8.270 nan 0.000 0.429 80 F N 1.447 121.421 119.950 0.039 0.000 2.763 80 F HA 0.114 4.641 4.527 0.000 0.000 0.309 80 F C 0.526 176.342 175.800 0.027 0.000 1.267 80 F CA -0.329 57.685 58.000 0.023 0.000 1.417 80 F CB -0.845 38.160 39.000 0.007 0.000 1.223 80 F HN -0.110 nan 8.300 nan 0.000 0.539 81 N N 0.780 119.594 118.700 0.190 0.000 2.675 81 N HA 0.043 4.783 4.740 0.000 0.000 0.254 81 N C 0.547 176.123 175.510 0.110 0.000 1.224 81 N CA -0.080 53.052 53.050 0.135 0.000 0.777 81 N CB 0.509 39.080 38.487 0.139 0.000 1.256 81 N HN 0.099 nan 8.380 nan 0.000 0.531 82 D N 1.384 121.841 120.400 0.096 0.000 2.239 82 D HA -0.202 4.438 4.640 0.000 0.000 0.202 82 D C 1.595 177.950 176.300 0.091 0.000 0.993 82 D CA 1.093 55.143 54.000 0.084 0.000 0.874 82 D CB 0.282 41.120 40.800 0.062 0.000 0.922 82 D HN 0.641 nan 8.370 nan 0.000 0.464 83 A N 1.196 124.063 122.820 0.079 0.000 1.842 83 A HA -0.159 4.161 4.320 0.000 0.000 0.217 83 A C 1.521 179.182 177.584 0.128 0.000 1.206 83 A CA 1.028 53.122 52.037 0.094 0.000 0.630 83 A CB -0.903 18.134 19.000 0.062 0.000 0.839 83 A HN 0.197 nan 8.150 nan 0.000 0.447 84 V N 1.277 121.257 119.914 0.109 0.000 2.540 84 V HA 0.080 4.200 4.120 0.000 0.000 0.297 84 V C 1.077 177.188 176.094 0.027 0.000 1.024 84 V CA 0.410 62.757 62.300 0.078 0.000 1.105 84 V CB -0.037 31.833 31.823 0.077 0.000 0.938 84 V HN 0.450 nan 8.190 nan 0.000 0.482 85 I N 5.773 126.336 120.570 -0.012 0.000 2.188 85 I HA 0.138 4.308 4.170 0.000 0.000 0.237 85 I C 1.439 177.508 176.117 -0.079 0.000 1.073 85 I CA 0.790 62.066 61.300 -0.040 0.000 1.359 85 I CB -0.122 37.832 38.000 -0.077 0.000 1.083 85 I HN 0.530 nan 8.210 nan 0.000 0.412 86 R N 0.481 120.900 120.500 -0.135 0.000 2.711 86 R HA 0.503 4.843 4.340 0.000 0.000 0.284 86 R C -1.050 175.098 176.300 -0.254 0.000 0.968 86 R CA -0.240 55.764 56.100 -0.160 0.000 0.924 86 R CB 2.253 32.471 30.300 -0.136 0.000 1.162 86 R HN 0.053 nan 8.270 nan 0.000 0.465 87 S N 2.534 118.067 115.700 -0.278 0.000 2.502 87 S HA 0.599 5.069 4.470 0.000 0.000 0.304 87 S C -0.940 173.507 174.600 -0.255 0.000 1.097 87 S CA -0.639 57.306 58.200 -0.425 0.000 1.045 87 S CB 0.904 63.743 63.200 -0.601 0.000 1.019 87 S HN 0.481 nan 8.310 nan 0.000 0.481 88 M N 6.058 125.524 119.600 -0.223 0.000 2.182 88 M HA 0.419 4.900 4.480 0.000 0.000 0.266 88 M C -2.084 174.174 176.300 -0.070 0.000 0.989 88 M CA -0.509 54.723 55.300 -0.113 0.000 1.003 88 M CB 1.214 33.765 32.600 -0.082 0.000 1.812 88 M HN 0.525 nan 8.290 nan 0.000 0.472 89 V N 7.033 126.932 119.914 -0.026 0.000 2.443 89 V HA 0.558 4.678 4.120 0.000 0.000 0.293 89 V C -0.613 175.534 176.094 0.088 0.000 1.021 89 V CA -0.392 61.927 62.300 0.031 0.000 0.848 89 V CB 1.952 33.782 31.823 0.013 0.000 0.998 89 V HN 1.052 nan 8.190 nan 0.000 0.424 90 M N 5.566 125.239 119.600 0.121 0.000 2.336 90 M HA 0.576 5.057 4.480 0.000 0.000 0.256 90 M C 0.595 177.024 176.300 0.213 0.000 1.176 90 M CA -0.572 54.807 55.300 0.131 0.000 0.948 90 M CB 1.081 33.736 32.600 0.093 0.000 1.393 90 M HN 0.818 nan 8.290 nan 0.000 0.528 91 R N -0.978 119.591 120.500 0.116 0.000 2.517 91 R HA 0.302 4.643 4.340 0.000 0.000 0.250 91 R C 0.888 177.160 176.300 -0.048 0.000 1.213 91 R CA -0.193 55.913 56.100 0.010 0.000 1.146 91 R CB -0.018 30.257 30.300 -0.041 0.000 1.279 91 R HN 0.722 nan 8.270 nan 0.000 0.597 92 T N -0.433 114.005 114.554 -0.194 0.000 2.472 92 T HA -0.166 4.184 4.350 0.000 0.000 0.249 92 T C 0.600 175.317 174.700 0.029 0.000 1.205 92 T CA 1.971 64.023 62.100 -0.079 0.000 1.268 92 T CB -0.359 68.379 68.868 -0.218 0.000 0.872 92 T HN 0.665 nan 8.240 nan 0.000 0.393 93 K N 1.211 121.590 120.400 -0.034 0.000 3.251 93 K HA -0.156 4.164 4.320 0.000 0.000 0.282 93 K C -0.347 176.315 176.600 0.103 0.000 1.201 93 K CA 1.192 57.460 56.287 -0.032 0.000 0.827 93 K CB -2.601 29.901 32.500 0.002 0.000 1.286 93 K HN 1.030 nan 8.250 nan 0.000 0.503 94 H N -2.452 116.659 119.070 0.068 0.000 4.431 94 H HA -0.145 4.412 4.556 0.000 0.000 0.264 94 H C 0.392 175.898 175.328 0.296 0.000 0.586 94 H CA 0.116 56.304 56.048 0.233 0.000 0.723 94 H CB -0.159 29.656 29.762 0.090 0.000 1.080 94 H HN 0.580 nan 8.280 nan 0.000 0.306 95 A N 2.981 125.975 122.820 0.291 0.000 2.615 95 A HA 0.227 4.547 4.320 0.000 0.000 0.240 95 A C 0.344 177.940 177.584 0.021 0.000 1.003 95 A CA 0.774 52.733 52.037 -0.131 0.000 0.778 95 A CB 0.073 18.800 19.000 -0.454 0.000 0.907 95 A HN 0.450 nan 8.150 nan 0.000 0.507 96 V N 3.006 122.957 119.914 0.061 0.000 2.540 96 V HA 0.772 4.893 4.120 0.000 0.000 0.302 96 V C 0.156 176.304 176.094 0.089 0.000 1.035 96 V CA -0.378 61.975 62.300 0.087 0.000 0.873 96 V CB 1.825 33.718 31.823 0.116 0.000 0.992 96 V HN 1.021 nan 8.190 nan 0.000 0.428 97 T N 2.469 117.065 114.554 0.070 0.000 2.923 97 T HA 0.579 4.929 4.350 0.000 0.000 0.311 97 T C -0.483 174.255 174.700 0.065 0.000 1.183 97 T CA -0.465 61.679 62.100 0.073 0.000 1.020 97 T CB 2.101 71.000 68.868 0.052 0.000 1.165 97 T HN 0.888 nan 8.240 nan 0.000 0.482 98 E N 0.145 120.387 120.200 0.070 0.000 6.260 98 E HA -0.090 4.260 4.350 0.000 0.000 0.174 98 E C 0.685 177.323 176.600 0.063 0.000 1.475 98 E CA 0.756 57.192 56.400 0.060 0.000 2.515 98 E CB -0.661 29.065 29.700 0.042 0.000 1.897 98 E HN 1.571 nan 8.360 nan 0.000 0.457 99 A N -0.954 121.893 122.820 0.045 0.000 5.700 99 A HA -0.226 4.094 4.320 0.000 0.000 0.288 99 A C 0.608 178.219 177.584 0.046 0.000 2.009 99 A CA 2.430 54.488 52.037 0.035 0.000 0.716 99 A CB -1.782 17.240 19.000 0.036 0.000 1.208 99 A HN 1.964 nan 8.150 nan 0.000 0.371 100 S N 0.000 115.728 115.700 0.046 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.236 58.200 0.060 0.000 1.107 100 S CB 0.000 63.306 63.200 0.178 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517