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 1hhj_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.289 176.300 -0.018 0.000 1.140 0 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 0 M CB 0.000 32.582 32.600 -0.029 0.000 1.302 1 I N 2.125 122.668 120.570 -0.045 0.000 2.826 1 I HA -0.039 2.942 4.170 -1.981 0.000 0.295 1 I C -0.150 175.991 176.117 0.040 0.000 1.213 1 I CA 1.010 62.290 61.300 -0.034 0.000 1.436 1 I CB 0.316 38.239 38.000 -0.129 0.000 1.348 1 I HN 0.524 nan 8.210 nan 0.000 0.570 2 Q N 7.206 127.055 119.800 0.081 0.000 2.292 2 Q HA 0.532 3.683 4.340 -1.981 0.000 0.270 2 Q C -1.150 174.962 176.000 0.187 0.000 1.024 2 Q CA -0.830 55.066 55.803 0.155 0.000 0.768 2 Q CB 2.551 31.342 28.738 0.089 0.000 1.250 2 Q HN 0.555 nan 8.270 nan 0.000 0.447 3 R N 0.853 121.530 120.500 0.295 0.000 2.599 3 R HA 0.510 3.661 4.340 -1.981 0.000 0.295 3 R C -0.592 175.899 176.300 0.319 0.000 0.963 3 R CA -0.650 55.602 56.100 0.255 0.000 0.883 3 R CB 2.214 32.656 30.300 0.237 0.000 1.171 3 R HN 0.311 nan 8.270 nan 0.000 0.450 4 T N 3.917 118.605 114.554 0.223 0.000 2.882 4 T HA 0.319 3.481 4.350 -1.981 0.000 0.287 4 T C -2.259 172.523 174.700 0.136 0.000 0.992 4 T CA -1.914 60.301 62.100 0.192 0.000 1.076 4 T CB 0.896 69.847 68.868 0.138 0.000 0.961 4 T HN 0.349 nan 8.240 nan 0.000 0.490 5 P HA 0.187 nan 4.420 nan 0.000 0.267 5 P C -0.797 176.518 177.300 0.026 0.000 1.205 5 P CA -0.248 62.864 63.100 0.021 0.000 0.765 5 P CB 0.567 32.105 31.700 -0.270 0.000 0.828 6 K N 3.169 123.599 120.400 0.051 0.000 2.144 6 K HA 0.541 3.673 4.320 -1.981 0.000 0.270 6 K C 0.098 176.704 176.600 0.010 0.000 1.005 6 K CA -0.521 55.786 56.287 0.034 0.000 0.932 6 K CB 0.689 33.215 32.500 0.043 0.000 1.021 6 K HN 0.442 nan 8.250 nan 0.000 0.462 7 I N 1.938 122.530 120.570 0.037 0.000 2.533 7 I HA 0.203 3.184 4.170 -1.981 0.000 0.290 7 I C -0.790 175.410 176.117 0.139 0.000 1.056 7 I CA -0.625 60.711 61.300 0.059 0.000 1.057 7 I CB 2.019 40.035 38.000 0.026 0.000 1.240 7 I HN 0.392 nan 8.210 nan 0.000 0.423 8 Q N 4.799 124.747 119.800 0.247 0.000 2.321 8 Q HA 0.594 3.746 4.340 -1.981 0.000 0.270 8 Q C -1.448 174.843 176.000 0.486 0.000 1.032 8 Q CA -0.674 55.344 55.803 0.358 0.000 0.784 8 Q CB 3.694 32.662 28.738 0.384 0.000 1.264 8 Q HN 0.483 nan 8.270 nan 0.000 0.448 9 V N 4.982 125.153 119.914 0.429 0.000 2.448 9 V HA 0.753 3.684 4.120 -1.981 0.000 0.295 9 V C -1.836 174.583 176.094 0.542 0.000 1.025 9 V CA -0.235 62.254 62.300 0.316 0.000 0.859 9 V CB 0.930 32.873 31.823 0.200 0.000 0.988 9 V HN 0.750 nan 8.190 nan 0.000 0.431 10 Y N 2.446 122.863 120.300 0.195 0.000 2.713 10 Y HA 0.795 4.145 4.550 -1.998 0.000 0.335 10 Y C -0.437 175.508 175.900 0.074 0.000 1.222 10 Y CA -0.811 57.468 58.100 0.299 0.000 1.061 10 Y CB 0.757 39.357 38.460 0.233 0.000 1.314 10 Y HN 0.656 nan 8.280 nan 0.000 0.453 11 S N 0.803 116.715 115.700 0.353 0.000 2.654 11 S HA 0.448 3.729 4.470 -1.981 0.000 0.283 11 S C 0.804 175.549 174.600 0.242 0.000 1.180 11 S CA -0.552 57.766 58.200 0.196 0.000 1.021 11 S CB 2.158 65.596 63.200 0.396 0.000 1.018 11 S HN 1.012 nan 8.310 nan 0.000 0.532 12 R N 0.541 121.115 120.500 0.123 0.000 2.075 12 R HA -0.043 3.108 4.340 -1.981 0.000 0.232 12 R C 0.125 176.326 176.300 -0.165 0.000 1.126 12 R CA 1.141 57.209 56.100 -0.053 0.000 0.963 12 R CB -0.175 29.997 30.300 -0.214 0.000 0.858 12 R HN 0.774 nan 8.270 nan 0.000 0.435 13 H N -0.385 118.788 119.070 0.173 0.000 2.616 13 H HA 0.332 3.702 4.556 -1.976 0.000 0.353 13 H C -2.330 173.098 175.328 0.165 0.000 1.170 13 H CA -2.680 53.449 56.048 0.134 0.000 1.212 13 H CB 1.304 31.125 29.762 0.097 0.000 1.653 13 H HN 0.015 nan 8.280 nan 0.000 0.537 14 P HA -0.027 nan 4.420 nan 0.000 0.262 14 P C -0.659 176.769 177.300 0.214 0.000 1.182 14 P CA 0.171 63.398 63.100 0.212 0.000 0.761 14 P CB 0.322 32.109 31.700 0.144 0.000 0.795 15 A N 3.969 126.949 122.820 0.266 0.000 2.444 15 A HA 0.179 3.311 4.320 -1.981 0.000 0.273 15 A C 0.103 177.770 177.584 0.139 0.000 1.136 15 A CA 0.032 52.223 52.037 0.256 0.000 0.799 15 A CB -0.285 19.022 19.000 0.511 0.000 1.081 15 A HN 0.519 nan 8.150 nan 0.000 0.509 16 E N 2.844 123.085 120.200 0.068 0.000 2.191 16 E HA 0.201 3.363 4.350 -1.981 0.000 0.263 16 E C -0.821 175.779 176.600 0.001 0.000 0.881 16 E CA -1.015 55.405 56.400 0.034 0.000 0.757 16 E CB 1.250 30.959 29.700 0.016 0.000 1.147 16 E HN 0.708 nan 8.360 nan 0.000 0.414 17 N N 1.186 119.895 118.700 0.016 0.000 2.441 17 N HA 0.082 3.633 4.740 -1.981 0.000 0.251 17 N C 1.130 176.627 175.510 -0.021 0.000 1.242 17 N CA 1.213 54.265 53.050 0.003 0.000 0.898 17 N CB 1.026 39.531 38.487 0.030 0.000 1.100 17 N HN 0.896 nan 8.380 nan 0.000 0.443 18 G N 0.455 109.232 108.800 -0.038 0.000 2.234 18 G HA2 -0.298 2.473 3.960 -1.981 0.000 0.260 18 G HA3 -0.298 2.473 3.960 -1.981 0.000 0.260 18 G C -0.100 174.761 174.900 -0.065 0.000 0.987 18 G CA 0.297 45.373 45.100 -0.040 0.000 0.625 18 G HN 0.558 nan 8.290 nan 0.000 0.532 19 K N 0.991 121.338 120.400 -0.088 0.000 2.164 19 K HA 0.599 3.731 4.320 -1.981 0.000 0.258 19 K C 0.174 176.684 176.600 -0.151 0.000 0.951 19 K CA -0.484 55.745 56.287 -0.097 0.000 0.844 19 K CB 1.689 34.145 32.500 -0.072 0.000 1.099 19 K HN 0.107 nan 8.250 nan 0.000 0.435 20 S N 2.058 117.683 115.700 -0.125 0.000 2.558 20 S HA 0.029 3.310 4.470 -1.981 0.000 0.288 20 S C 0.083 174.626 174.600 -0.095 0.000 1.318 20 S CA 0.005 58.125 58.200 -0.134 0.000 1.056 20 S CB 0.053 63.206 63.200 -0.078 0.000 0.853 20 S HN 0.586 nan 8.310 nan 0.000 0.505 21 N N -0.088 118.547 118.700 -0.108 0.000 3.378 21 N HA 0.498 4.049 4.740 -1.981 0.000 0.294 21 N C -2.119 173.500 175.510 0.182 0.000 1.544 21 N CA -0.564 52.559 53.050 0.121 0.000 0.872 21 N CB 0.810 39.264 38.487 -0.056 0.000 1.670 21 N HN 0.397 nan 8.380 nan 0.000 0.551 22 F N 0.938 121.029 119.950 0.235 0.000 2.547 22 F HA 0.486 3.829 4.527 -1.974 0.000 0.316 22 F C -0.214 175.566 175.800 -0.033 0.000 1.121 22 F CA -0.687 57.398 58.000 0.141 0.000 0.911 22 F CB 1.574 40.588 39.000 0.023 0.000 1.179 22 F HN 0.231 nan 8.300 nan 0.000 0.443 23 L N 5.431 126.474 121.223 -0.301 0.000 2.265 23 L HA 0.513 3.664 4.340 -1.981 0.000 0.288 23 L C -0.791 175.837 176.870 -0.404 0.000 1.058 23 L CA -0.043 54.297 54.840 -0.833 0.000 0.809 23 L CB 0.097 41.213 42.059 -1.572 0.000 1.179 23 L HN 0.453 nan 8.230 nan 0.000 0.429 24 N N 3.655 122.074 118.700 -0.469 0.000 2.384 24 N HA 0.452 4.003 4.740 -1.981 0.000 0.301 24 N C -1.431 173.834 175.510 -0.409 0.000 1.133 24 N CA -0.389 52.408 53.050 -0.420 0.000 0.853 24 N CB 1.934 39.973 38.487 -0.745 0.000 1.241 24 N HN 0.614 nan 8.380 nan 0.000 0.502 25 c N 2.852 121.389 118.600 -0.105 0.000 2.547 25 c HA 0.356 3.737 4.570 -1.981 0.000 0.327 25 c C -1.059 173.184 174.090 0.255 0.000 1.076 25 c CA -0.775 55.582 56.329 0.047 0.000 1.390 25 c CB -1.328 41.193 42.510 0.018 0.000 1.918 25 c HN 0.662 nan 8.230 nan 0.000 0.438 26 Y N 6.624 127.064 120.300 0.235 0.000 2.383 26 Y HA 0.553 3.842 4.550 -2.102 0.000 0.344 26 Y C 0.024 176.080 175.900 0.260 0.000 0.986 26 Y CA -0.425 57.864 58.100 0.316 0.000 1.175 26 Y CB 1.096 39.816 38.460 0.433 0.000 1.152 26 Y HN 0.657 nan 8.280 nan 0.000 0.511 27 V N 3.674 123.572 119.914 -0.027 0.000 2.459 27 V HA 0.920 3.851 4.120 -1.981 0.000 0.295 27 V C -0.552 175.494 176.094 -0.081 0.000 1.029 27 V CA -0.432 61.816 62.300 -0.088 0.000 0.874 27 V CB 0.956 32.706 31.823 -0.122 0.000 0.985 27 V HN 0.824 nan 8.190 nan 0.000 0.438 28 S N 1.733 117.407 115.700 -0.042 0.000 2.618 28 S HA 0.855 4.136 4.470 -1.981 0.000 0.277 28 S C 0.643 175.359 174.600 0.194 0.000 1.138 28 S CA -0.181 58.029 58.200 0.018 0.000 0.844 28 S CB 1.296 64.314 63.200 -0.304 0.000 1.127 28 S HN 2.609 nan 8.310 nan 0.000 0.474 29 G N 0.473 109.349 108.800 0.127 0.000 2.179 29 G HA2 -0.205 2.566 3.960 -1.981 0.000 0.257 29 G HA3 -0.205 2.566 3.960 -1.981 0.000 0.257 29 G C -0.251 174.755 174.900 0.176 0.000 1.010 29 G CA 0.680 45.847 45.100 0.112 0.000 0.736 29 G HN 1.487 nan 8.290 nan 0.000 0.513 30 F N -1.194 118.816 119.950 0.099 0.000 2.450 30 F HA 0.920 4.261 4.527 -1.976 0.000 0.328 30 F C 0.105 176.096 175.800 0.318 0.000 1.068 30 F CA -2.045 56.014 58.000 0.098 0.000 1.007 30 F CB 1.469 40.339 39.000 -0.216 0.000 1.251 30 F HN 0.200 nan 8.300 nan 0.000 0.492 31 H N 1.007 120.395 119.070 0.531 0.000 3.151 31 H HA 0.309 3.677 4.556 -1.980 0.000 0.333 31 H C -3.097 172.535 175.328 0.507 0.000 1.093 31 H CA -1.594 54.756 56.048 0.503 0.000 1.342 31 H CB 2.910 32.817 29.762 0.242 0.000 1.983 31 H HN 0.494 nan 8.280 nan 0.000 0.503 32 P HA 0.043 nan 4.420 nan 0.000 0.275 32 P C 0.548 178.042 177.300 0.323 0.000 1.270 32 P CA -0.119 63.223 63.100 0.404 0.000 0.791 32 P CB 0.881 32.733 31.700 0.253 0.000 1.089 33 S N -2.404 113.213 115.700 -0.139 0.000 2.527 33 S HA -0.014 3.267 4.470 -1.981 0.000 0.222 33 S C 0.149 174.771 174.600 0.038 0.000 0.985 33 S CA 0.049 58.051 58.200 -0.331 0.000 0.921 33 S CB -1.004 61.490 63.200 -1.178 0.000 0.772 33 S HN 0.383 nan 8.310 nan 0.000 0.529 34 D N 1.657 122.089 120.400 0.053 0.000 2.425 34 D HA 0.563 4.014 4.640 -1.981 0.000 0.247 34 D C -0.449 175.904 176.300 0.088 0.000 1.147 34 D CA 0.226 54.245 54.000 0.031 0.000 0.879 34 D CB 0.688 41.492 40.800 0.007 0.000 1.179 34 D HN 0.371 nan 8.370 nan 0.000 0.456 35 I N 0.332 120.873 120.570 -0.048 0.000 2.753 35 I HA 0.156 3.137 4.170 -1.981 0.000 0.291 35 I C -1.637 174.365 176.117 -0.192 0.000 1.425 35 I CA -0.670 60.525 61.300 -0.175 0.000 1.039 35 I CB 1.803 39.440 38.000 -0.606 0.000 1.349 35 I HN 0.253 nan 8.210 nan 0.000 0.430 36 E N 6.250 126.335 120.200 -0.192 0.000 2.151 36 E HA 0.648 3.809 4.350 -1.981 0.000 0.275 36 E C -1.843 174.571 176.600 -0.311 0.000 0.936 36 E CA -0.633 55.651 56.400 -0.193 0.000 0.777 36 E CB 1.917 31.545 29.700 -0.121 0.000 1.108 36 E HN 0.417 nan 8.360 nan 0.000 0.401 37 V N 5.028 124.665 119.914 -0.462 0.000 2.577 37 V HA 0.353 3.284 4.120 -1.981 0.000 0.303 37 V C -0.741 175.082 176.094 -0.451 0.000 1.042 37 V CA -0.880 61.046 62.300 -0.623 0.000 0.872 37 V CB 1.941 32.995 31.823 -1.281 0.000 0.998 37 V HN 0.720 nan 8.190 nan 0.000 0.423 38 D N 3.998 124.241 120.400 -0.262 0.000 2.433 38 D HA 0.642 4.093 4.640 -1.981 0.000 0.236 38 D C -0.862 175.374 176.300 -0.105 0.000 1.026 38 D CA -0.362 53.555 54.000 -0.138 0.000 0.884 38 D CB 3.100 43.849 40.800 -0.086 0.000 1.384 38 D HN 0.277 nan 8.370 nan 0.000 0.477 39 L N 1.477 122.666 121.223 -0.057 0.000 2.329 39 L HA 0.558 3.709 4.340 -1.981 0.000 0.279 39 L C -0.604 176.263 176.870 -0.005 0.000 1.014 39 L CA -0.744 54.073 54.840 -0.038 0.000 0.814 39 L CB 1.468 43.495 42.059 -0.053 0.000 1.257 39 L HN 0.119 nan 8.230 nan 0.000 0.424 40 L N 3.097 124.331 121.223 0.019 0.000 2.401 40 L HA 0.578 3.729 4.340 -1.981 0.000 0.266 40 L C -0.598 176.267 176.870 -0.009 0.000 0.991 40 L CA -0.697 54.145 54.840 0.004 0.000 0.818 40 L CB 2.336 44.386 42.059 -0.015 0.000 1.321 40 L HN 0.474 nan 8.230 nan 0.000 0.413 41 K N 2.679 123.031 120.400 -0.078 0.000 2.483 41 K HA 0.309 3.441 4.320 -1.981 0.000 0.256 41 K C -0.417 176.052 176.600 -0.219 0.000 0.961 41 K CA -0.457 55.649 56.287 -0.301 0.000 0.873 41 K CB 0.679 33.094 32.500 -0.141 0.000 1.107 41 K HN 0.690 nan 8.250 nan 0.000 0.432 42 N N 3.252 121.805 118.700 -0.245 0.000 2.721 42 N HA -0.246 3.305 4.740 -1.981 0.000 0.249 42 N C 0.629 176.093 175.510 -0.076 0.000 1.072 42 N CA 1.559 54.529 53.050 -0.134 0.000 0.710 42 N CB -1.212 37.208 38.487 -0.113 0.000 0.993 42 N HN 1.111 nan 8.380 nan 0.000 0.547 43 G N -0.406 108.354 108.800 -0.066 0.000 2.420 43 G HA2 -0.367 2.404 3.960 -1.981 0.000 0.221 43 G HA3 -0.367 2.404 3.960 -1.981 0.000 0.221 43 G C -0.134 174.745 174.900 -0.034 0.000 1.117 43 G CA 0.500 45.576 45.100 -0.039 0.000 0.657 43 G HN 0.661 nan 8.290 nan 0.000 0.512 44 E N 1.519 121.697 120.200 -0.036 0.000 2.360 44 E HA 0.402 3.563 4.350 -1.981 0.000 0.269 44 E C 0.759 177.348 176.600 -0.019 0.000 1.022 44 E CA -0.662 55.724 56.400 -0.023 0.000 0.887 44 E CB 0.337 30.026 29.700 -0.019 0.000 0.990 44 E HN 0.429 nan 8.360 nan 0.000 0.426 45 R N 4.604 125.096 120.500 -0.014 0.000 2.489 45 R HA 0.100 3.252 4.340 -1.981 0.000 0.287 45 R C -0.288 176.012 176.300 -0.000 0.000 1.053 45 R CA -0.239 55.855 56.100 -0.011 0.000 1.036 45 R CB 0.341 30.632 30.300 -0.014 0.000 0.966 45 R HN 0.563 nan 8.270 nan 0.000 0.432 46 I N 4.542 125.116 120.570 0.008 0.000 2.471 46 I HA -0.051 2.930 4.170 -1.981 0.000 0.286 46 I C 1.406 177.528 176.117 0.009 0.000 1.079 46 I CA 0.168 61.478 61.300 0.017 0.000 1.398 46 I CB 1.359 39.376 38.000 0.028 0.000 1.403 46 I HN 0.763 nan 8.210 nan 0.000 0.530 47 E N 4.469 124.675 120.200 0.010 0.000 2.023 47 E HA -0.181 2.980 4.350 -1.981 0.000 0.196 47 E C 0.925 177.528 176.600 0.004 0.000 1.003 47 E CA 1.252 57.656 56.400 0.007 0.000 0.809 47 E CB 0.139 29.843 29.700 0.006 0.000 0.755 47 E HN 0.377 nan 8.360 nan 0.000 0.449 48 K N 1.379 121.778 120.400 -0.001 0.000 2.300 48 K HA 0.228 3.359 4.320 -1.981 0.000 0.264 48 K C -1.589 174.995 176.600 -0.026 0.000 1.083 48 K CA -0.124 56.156 56.287 -0.012 0.000 0.958 48 K CB 0.743 33.237 32.500 -0.010 0.000 1.318 48 K HN -0.124 nan 8.250 nan 0.000 0.448 49 V N 4.025 123.923 119.914 -0.026 0.000 2.448 49 V HA 0.323 3.254 4.120 -1.981 0.000 0.295 49 V C -0.224 175.788 176.094 -0.136 0.000 1.025 49 V CA -0.824 61.447 62.300 -0.048 0.000 0.859 49 V CB 1.632 33.482 31.823 0.046 0.000 0.988 49 V HN 0.738 nan 8.190 nan 0.000 0.431 50 E N 2.503 122.451 120.200 -0.420 0.000 2.243 50 E HA 0.720 3.881 4.350 -1.981 0.000 0.260 50 E C -1.196 174.900 176.600 -0.840 0.000 0.985 50 E CA -0.744 55.283 56.400 -0.621 0.000 0.858 50 E CB 2.155 31.416 29.700 -0.731 0.000 1.210 50 E HN 0.975 nan 8.360 nan 0.000 0.411 51 H N -2.572 116.091 119.070 -0.678 0.000 2.977 51 H HA 0.450 3.811 4.556 -1.991 0.000 0.350 51 H C -0.683 174.539 175.328 -0.177 0.000 1.238 51 H CA -1.041 54.636 56.048 -0.619 0.000 1.124 51 H CB 0.689 29.650 29.762 -1.334 0.000 1.866 51 H HN 0.425 nan 8.280 nan 0.000 0.550 52 S N 0.075 115.849 115.700 0.124 0.000 2.617 52 S HA 0.127 3.409 4.470 -1.981 0.000 0.255 52 S C -0.354 174.322 174.600 0.127 0.000 1.318 52 S CA -0.653 57.630 58.200 0.140 0.000 0.978 52 S CB 0.333 63.663 63.200 0.217 0.000 0.961 52 S HN 0.672 nan 8.310 nan 0.000 0.582 53 D N 0.689 121.140 120.400 0.085 0.000 2.210 53 D HA 0.263 3.714 4.640 -1.981 0.000 0.249 53 D C -0.122 176.223 176.300 0.075 0.000 1.078 53 D CA -0.476 53.566 54.000 0.070 0.000 0.875 53 D CB 1.006 41.825 40.800 0.032 0.000 1.175 53 D HN 0.439 nan 8.370 nan 0.000 0.440 54 L N 2.053 123.324 121.223 0.080 0.000 2.584 54 L HA 0.066 3.217 4.340 -1.981 0.000 0.272 54 L C 0.180 177.071 176.870 0.036 0.000 1.195 54 L CA 1.022 55.895 54.840 0.056 0.000 0.920 54 L CB 0.126 42.210 42.059 0.040 0.000 1.173 54 L HN 0.266 nan 8.230 nan 0.000 0.489 55 S N 3.757 119.389 115.700 -0.113 0.000 2.732 55 S HA 0.903 4.184 4.470 -1.981 0.000 0.293 55 S C -1.128 173.245 174.600 -0.378 0.000 1.159 55 S CA -0.478 57.540 58.200 -0.303 0.000 0.847 55 S CB 0.931 63.855 63.200 -0.460 0.000 1.169 55 S HN 0.503 nan 8.310 nan 0.000 0.501 56 F N -0.897 118.806 119.950 -0.412 0.000 2.686 56 F HA 0.803 4.158 4.527 -1.953 0.000 0.311 56 F C -0.210 175.598 175.800 0.014 0.000 1.128 56 F CA -0.978 56.842 58.000 -0.300 0.000 0.946 56 F CB 0.807 39.579 39.000 -0.380 0.000 1.336 56 F HN 0.383 nan 8.300 nan 0.000 0.457 57 S N 0.570 116.430 115.700 0.267 0.000 2.694 57 S HA 0.280 3.561 4.470 -1.981 0.000 0.278 57 S C 0.990 175.563 174.600 -0.045 0.000 1.152 57 S CA -0.808 57.477 58.200 0.141 0.000 1.010 57 S CB 1.164 64.444 63.200 0.133 0.000 1.104 57 S HN 0.660 nan 8.310 nan 0.000 0.547 58 K N 1.493 121.810 120.400 -0.138 0.000 2.074 58 K HA -0.161 2.970 4.320 -1.981 0.000 0.209 58 K C 0.930 177.225 176.600 -0.509 0.000 1.048 58 K CA 1.832 57.941 56.287 -0.297 0.000 0.926 58 K CB -0.770 31.619 32.500 -0.186 0.000 0.713 58 K HN 0.731 nan 8.250 nan 0.000 0.444 59 D N -2.162 118.058 120.400 -0.300 0.000 2.324 59 D HA -0.111 3.340 4.640 -1.981 0.000 0.235 59 D C 0.109 176.359 176.300 -0.084 0.000 1.095 59 D CA -0.018 53.858 54.000 -0.207 0.000 0.871 59 D CB -0.599 40.178 40.800 -0.039 0.000 0.906 59 D HN 0.331 nan 8.370 nan 0.000 0.522 60 W N 0.062 121.345 121.300 -0.027 0.000 2.062 60 W HA -0.294 3.182 4.660 -1.973 0.000 0.257 60 W C 0.424 176.740 176.519 -0.338 0.000 1.024 60 W CA 0.500 57.726 57.345 -0.198 0.000 0.471 60 W CB -2.582 26.707 29.460 -0.285 0.000 2.039 60 W HN 0.191 nan 8.180 nan 0.000 1.321 61 S N 0.383 116.056 115.700 -0.044 0.000 2.593 61 S HA 0.625 3.906 4.470 -1.981 0.000 0.269 61 S C -0.116 174.254 174.600 -0.383 0.000 1.334 61 S CA -0.598 57.510 58.200 -0.153 0.000 1.015 61 S CB 0.971 64.176 63.200 0.008 0.000 0.912 61 S HN 0.066 nan 8.310 nan 0.000 0.541 62 F N 0.847 120.505 119.950 -0.487 0.000 2.380 62 F HA 0.624 3.948 4.527 -2.005 0.000 0.321 62 F C 0.099 175.528 175.800 -0.617 0.000 1.103 62 F CA -0.670 56.904 58.000 -0.711 0.000 1.067 62 F CB 0.866 39.147 39.000 -1.198 0.000 1.265 62 F HN 0.765 nan 8.300 nan 0.000 0.517 63 Y N -0.704 119.580 120.300 -0.027 0.000 2.552 63 Y HA 0.827 5.451 4.550 0.124 0.000 0.337 63 Y C -2.093 173.995 175.900 0.315 0.000 1.094 63 Y CA -1.948 56.231 58.100 0.131 0.000 1.028 63 Y CB 0.957 39.489 38.460 0.120 0.000 1.321 63 Y HN 0.483 nan 8.280 nan 0.000 0.456 64 L N 2.979 124.548 121.223 0.577 0.000 2.469 64 L HA 0.618 3.769 4.340 -1.981 0.000 0.256 64 L C -1.701 175.559 176.870 0.649 0.000 1.006 64 L CA -0.990 54.173 54.840 0.538 0.000 0.832 64 L CB 2.630 44.968 42.059 0.466 0.000 1.421 64 L HN 0.750 nan 8.230 nan 0.000 0.410 65 L N 1.477 123.039 121.223 0.566 0.000 2.319 65 L HA 0.581 3.732 4.340 -1.981 0.000 0.281 65 L C -1.432 175.703 176.870 0.442 0.000 1.005 65 L CA 0.020 55.197 54.840 0.561 0.000 0.828 65 L CB 0.830 43.139 42.059 0.416 0.000 1.227 65 L HN 0.282 nan 8.230 nan 0.000 0.415 66 Y N 5.080 125.537 120.300 0.262 0.000 2.387 66 Y HA 0.645 4.002 4.550 -1.989 0.000 0.330 66 Y C -0.522 175.472 175.900 0.158 0.000 1.133 66 Y CA -0.250 57.931 58.100 0.134 0.000 1.152 66 Y CB 1.475 39.953 38.460 0.030 0.000 1.215 66 Y HN 0.589 nan 8.280 nan 0.000 0.466 67 Y N -1.451 118.931 120.300 0.136 0.000 2.624 67 Y HA 0.747 4.103 4.550 -1.991 0.000 0.334 67 Y C -0.964 174.999 175.900 0.105 0.000 1.155 67 Y CA -1.182 56.964 58.100 0.076 0.000 1.046 67 Y CB 1.755 40.266 38.460 0.085 0.000 1.316 67 Y HN 0.537 nan 8.280 nan 0.000 0.457 68 T N 0.713 115.410 114.554 0.237 0.000 2.868 68 T HA 0.350 3.512 4.350 -1.981 0.000 0.306 68 T C -1.616 173.017 174.700 -0.113 0.000 1.224 68 T CA -0.698 61.444 62.100 0.071 0.000 1.012 68 T CB 1.657 70.487 68.868 -0.064 0.000 1.221 68 T HN 0.788 nan 8.240 nan 0.000 0.499 69 E N 1.877 121.863 120.200 -0.357 0.000 2.316 69 E HA 0.528 3.690 4.350 -1.981 0.000 0.275 69 E C -0.741 175.749 176.600 -0.183 0.000 1.029 69 E CA -0.115 55.901 56.400 -0.639 0.000 0.871 69 E CB 0.462 29.827 29.700 -0.559 0.000 1.022 69 E HN 0.411 nan 8.360 nan 0.000 0.418 70 F N -0.660 119.037 119.950 -0.422 0.000 2.713 70 F HA 0.521 3.860 4.527 -1.980 0.000 0.311 70 F C -1.343 174.310 175.800 -0.245 0.000 1.141 70 F CA -1.242 56.566 58.000 -0.319 0.000 0.939 70 F CB 1.153 39.854 39.000 -0.499 0.000 1.325 70 F HN 0.090 nan 8.300 nan 0.000 0.453 71 T N 3.494 117.782 114.554 -0.443 0.000 2.864 71 T HA 0.522 3.683 4.350 -1.981 0.000 0.310 71 T C -2.856 171.561 174.700 -0.472 0.000 1.040 71 T CA -1.123 60.702 62.100 -0.459 0.000 0.977 71 T CB 1.340 70.093 68.868 -0.191 0.000 0.976 71 T HN 0.366 nan 8.240 nan 0.000 0.459 72 P HA 0.385 nan 4.420 nan 0.000 0.269 72 P C -0.325 176.987 177.300 0.021 0.000 1.215 72 P CA -0.176 62.782 63.100 -0.237 0.000 0.780 72 P CB 0.607 32.252 31.700 -0.092 0.000 0.898 73 T N 0.228 114.897 114.554 0.192 0.000 2.906 73 T HA 0.143 3.304 4.350 -1.981 0.000 0.295 73 T C 0.891 175.704 174.700 0.190 0.000 1.075 73 T CA -0.453 61.738 62.100 0.152 0.000 1.005 73 T CB 1.761 70.714 68.868 0.142 0.000 1.136 73 T HN 0.466 nan 8.240 nan 0.000 0.498 74 E N 1.193 121.464 120.200 0.119 0.000 2.208 74 E HA -0.087 3.074 4.350 -1.981 0.000 0.193 74 E C 1.765 178.421 176.600 0.093 0.000 0.988 74 E CA 1.067 57.524 56.400 0.095 0.000 0.828 74 E CB 0.148 29.882 29.700 0.056 0.000 0.763 74 E HN 0.512 nan 8.360 nan 0.000 0.478 75 K N 0.497 120.951 120.400 0.090 0.000 2.021 75 K HA -0.049 3.083 4.320 -1.981 0.000 0.205 75 K C 0.192 176.837 176.600 0.076 0.000 1.047 75 K CA 0.756 57.084 56.287 0.068 0.000 0.943 75 K CB 0.092 32.623 32.500 0.052 0.000 0.725 75 K HN 0.026 nan 8.250 nan 0.000 0.439 76 D N 2.168 122.634 120.400 0.110 0.000 2.414 76 D HA 0.013 3.464 4.640 -1.981 0.000 0.242 76 D C -0.560 175.779 176.300 0.065 0.000 1.129 76 D CA 0.678 54.710 54.000 0.053 0.000 0.885 76 D CB 1.123 41.982 40.800 0.099 0.000 1.198 76 D HN 0.242 nan 8.370 nan 0.000 0.437 77 E N 0.916 121.039 120.200 -0.129 0.000 2.183 77 E HA 0.395 3.556 4.350 -1.981 0.000 0.271 77 E C -0.944 175.451 176.600 -0.342 0.000 0.919 77 E CA -0.659 55.712 56.400 -0.048 0.000 0.781 77 E CB 1.488 31.177 29.700 -0.019 0.000 1.140 77 E HN 0.324 nan 8.360 nan 0.000 0.402 78 Y N 0.427 120.879 120.300 0.253 0.000 2.536 78 Y HA 0.746 4.108 4.550 -1.980 0.000 0.347 78 Y C -0.039 175.951 175.900 0.150 0.000 1.000 78 Y CA -0.694 57.488 58.100 0.137 0.000 1.051 78 Y CB 2.377 40.840 38.460 0.005 0.000 1.259 78 Y HN 0.628 nan 8.280 nan 0.000 0.468 79 A N 0.375 123.308 122.820 0.188 0.000 2.586 79 A HA 0.656 3.787 4.320 -1.981 0.000 0.290 79 A C -1.949 175.670 177.584 0.058 0.000 1.086 79 A CA -0.745 51.370 52.037 0.130 0.000 0.665 79 A CB 1.011 20.058 19.000 0.078 0.000 1.279 79 A HN 0.829 nan 8.150 nan 0.000 0.423 80 c N 0.570 119.191 118.600 0.035 0.000 2.455 80 c HA 0.879 4.260 4.570 -1.981 0.000 0.320 80 c C -0.082 173.987 174.090 -0.036 0.000 1.226 80 c CA -0.438 55.879 56.329 -0.020 0.000 1.569 80 c CB 0.818 43.315 42.510 -0.023 0.000 2.200 80 c HN 0.918 nan 8.230 nan 0.000 0.491 81 R N 4.430 124.887 120.500 -0.072 0.000 2.439 81 R HA 0.775 3.926 4.340 -1.981 0.000 0.310 81 R C -1.759 174.466 176.300 -0.126 0.000 0.955 81 R CA -0.323 55.732 56.100 -0.076 0.000 0.853 81 R CB 1.460 31.724 30.300 -0.060 0.000 1.171 81 R HN 0.656 nan 8.270 nan 0.000 0.449 82 V N 3.756 123.598 119.914 -0.120 0.000 2.680 82 V HA 0.472 3.403 4.120 -1.981 0.000 0.309 82 V C -0.534 175.489 176.094 -0.118 0.000 1.052 82 V CA -0.932 61.269 62.300 -0.165 0.000 0.908 82 V CB 2.044 33.757 31.823 -0.182 0.000 1.001 82 V HN 0.844 nan 8.190 nan 0.000 0.431 83 N N 1.232 119.858 118.700 -0.123 0.000 2.229 83 N HA 0.656 4.207 4.740 -1.981 0.000 0.298 83 N C -1.375 174.128 175.510 -0.012 0.000 1.114 83 N CA -0.619 52.395 53.050 -0.060 0.000 0.776 83 N CB 1.744 40.196 38.487 -0.058 0.000 1.501 83 N HN 0.929 nan 8.380 nan 0.000 0.474 84 H N 0.381 119.388 119.070 -0.104 0.000 3.024 84 H HA 0.095 3.467 4.556 -1.974 0.000 0.324 84 H C 0.462 175.770 175.328 -0.034 0.000 1.347 84 H CA -0.606 55.389 56.048 -0.087 0.000 1.182 84 H CB 1.028 30.726 29.762 -0.108 0.000 1.889 84 H HN 0.339 nan 8.280 nan 0.000 0.528 85 V N 0.387 120.063 119.914 -0.396 0.000 2.568 85 V HA -0.200 2.731 4.120 -1.981 0.000 0.253 85 V C 1.974 178.005 176.094 -0.105 0.000 1.072 85 V CA 2.276 64.444 62.300 -0.221 0.000 1.084 85 V CB -1.655 30.031 31.823 -0.227 0.000 0.676 85 V HN 0.802 nan 8.190 nan 0.000 0.469 86 T N -1.759 112.763 114.554 -0.054 0.000 3.160 86 T HA 0.265 3.426 4.350 -1.981 0.000 0.257 86 T C 0.429 175.166 174.700 0.061 0.000 1.147 86 T CA 0.349 62.487 62.100 0.063 0.000 1.064 86 T CB -0.594 68.390 68.868 0.193 0.000 0.949 86 T HN 0.447 nan 8.240 nan 0.000 0.526 87 L N 1.996 123.246 121.223 0.045 0.000 2.319 87 L HA 0.387 3.538 4.340 -1.981 0.000 0.281 87 L C 1.343 178.218 176.870 0.009 0.000 1.005 87 L CA -0.752 54.107 54.840 0.032 0.000 0.828 87 L CB 1.951 44.029 42.059 0.032 0.000 1.227 87 L HN 0.090 nan 8.230 nan 0.000 0.415 88 S N 1.623 117.328 115.700 0.007 0.000 2.382 88 S HA -0.143 3.138 4.470 -1.981 0.000 0.228 88 S C 0.499 175.096 174.600 -0.004 0.000 1.027 88 S CA 0.612 58.812 58.200 0.000 0.000 0.991 88 S CB -0.347 62.855 63.200 0.003 0.000 0.823 88 S HN 0.741 nan 8.310 nan 0.000 0.469 89 Q N 0.496 120.294 119.800 -0.003 0.000 2.389 89 Q HA 0.520 3.671 4.340 -1.981 0.000 0.277 89 Q C -3.338 172.655 176.000 -0.011 0.000 1.082 89 Q CA -2.815 52.983 55.803 -0.008 0.000 0.810 89 Q CB 1.307 30.041 28.738 -0.006 0.000 1.374 89 Q HN -0.064 nan 8.270 nan 0.000 0.422 90 P HA -0.095 nan 4.420 nan 0.000 0.255 90 P C -0.790 176.495 177.300 -0.025 0.000 1.173 90 P CA 0.243 63.326 63.100 -0.029 0.000 0.780 90 P CB 0.266 31.944 31.700 -0.035 0.000 0.758 91 K N 4.881 125.265 120.400 -0.027 0.000 2.383 91 K HA 0.218 3.349 4.320 -1.981 0.000 0.286 91 K C -0.269 176.319 176.600 -0.021 0.000 1.051 91 K CA 0.072 56.349 56.287 -0.018 0.000 0.974 91 K CB -0.360 32.130 32.500 -0.016 0.000 0.968 91 K HN 0.369 nan 8.250 nan 0.000 0.475 92 I N 5.122 125.688 120.570 -0.007 0.000 2.354 92 I HA 0.274 3.255 4.170 -1.981 0.000 0.292 92 I C -0.759 175.370 176.117 0.021 0.000 0.989 92 I CA -1.279 60.022 61.300 0.001 0.000 1.188 92 I CB 1.780 39.782 38.000 0.003 0.000 1.342 92 I HN 0.216 nan 8.210 nan 0.000 0.457 93 V N 6.583 126.518 119.914 0.036 0.000 2.444 93 V HA 0.325 3.256 4.120 -1.981 0.000 0.294 93 V C -0.021 176.132 176.094 0.098 0.000 1.022 93 V CA -0.934 61.405 62.300 0.065 0.000 0.850 93 V CB 1.730 33.599 31.823 0.076 0.000 0.992 93 V HN 0.654 nan 8.190 nan 0.000 0.426 94 K N 3.105 123.569 120.400 0.106 0.000 2.144 94 K HA 0.277 3.409 4.320 -1.981 0.000 0.270 94 K C -0.635 176.100 176.600 0.224 0.000 1.005 94 K CA -0.461 55.915 56.287 0.150 0.000 0.932 94 K CB 1.326 33.888 32.500 0.104 0.000 1.021 94 K HN 0.670 nan 8.250 nan 0.000 0.462 95 W N 3.561 124.919 121.300 0.097 0.000 2.238 95 W HA 0.078 3.549 4.660 -1.983 0.000 0.321 95 W C -0.534 176.060 176.519 0.126 0.000 1.293 95 W CA 0.022 57.440 57.345 0.121 0.000 1.204 95 W CB 0.547 30.093 29.460 0.143 0.000 1.167 95 W HN 0.452 nan 8.180 nan 0.000 0.553 96 D N 5.204 125.384 120.400 -0.367 0.000 2.502 96 D HA 0.188 3.639 4.640 -1.981 0.000 0.249 96 D C 1.050 176.885 176.300 -0.775 0.000 1.092 96 D CA -0.616 53.109 54.000 -0.458 0.000 0.839 96 D CB 1.456 42.161 40.800 -0.159 0.000 1.264 96 D HN 0.664 nan 8.370 nan 0.000 0.511 97 R N 1.991 121.966 120.500 -0.874 0.000 2.307 97 R HA 0.076 3.227 4.340 -1.981 0.000 0.199 97 R C -0.361 175.850 176.300 -0.150 0.000 1.000 97 R CA 0.457 56.231 56.100 -0.543 0.000 1.023 97 R CB 0.213 30.245 30.300 -0.446 0.000 0.908 97 R HN 0.142 nan 8.270 nan 0.000 0.473 98 D N 0.494 120.808 120.400 -0.143 0.000 2.342 98 D HA 0.216 3.667 4.640 -1.981 0.000 0.221 98 D C 0.275 176.564 176.300 -0.017 0.000 1.101 98 D CA 0.406 54.376 54.000 -0.051 0.000 0.837 98 D CB 0.374 41.142 40.800 -0.052 0.000 0.938 98 D HN 0.277 nan 8.370 nan 0.000 0.508 99 M N 0.000 119.601 119.600 0.001 0.000 2.572 99 M HA 0.000 3.291 4.480 -1.981 0.000 0.227 99 M CA 0.000 55.327 55.300 0.044 0.000 0.988 99 M CB 0.000 32.621 32.600 0.035 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411