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 1w89_1_C DATA FIRST_RESID 1 DATA SEQUENCE TTFNIQDGPD FQDRVVNSET PVVVDFHAQW CGPCKILGPR LEKMVAKQHG DATA SEQUENCE KVVMAKVDID DHTDLAIEYE VSAVPTVLAM KNGDVVDKFV GIKDEDQLEA DATA SEQUENCE FLKKLIG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.737 174.700 0.062 0.000 1.109 1 T CA 0.000 62.166 62.100 0.109 0.000 1.349 1 T CB 0.000 68.904 68.868 0.059 0.000 0.612 2 T N 2.352 116.959 114.554 0.090 0.000 2.991 2 T HA 0.731 5.081 4.350 -0.000 0.000 0.303 2 T C -1.732 173.013 174.700 0.075 0.000 1.015 2 T CA -0.604 61.466 62.100 -0.050 0.000 1.007 2 T CB 1.272 70.103 68.868 -0.062 0.000 1.034 2 T HN 0.508 nan 8.240 nan 0.000 0.446 3 F N 0.683 120.604 119.950 -0.048 0.000 2.693 3 F HA 0.648 5.175 4.527 -0.000 0.000 0.309 3 F C -1.105 174.669 175.800 -0.043 0.000 1.129 3 F CA -1.236 56.740 58.000 -0.040 0.000 0.948 3 F CB 1.248 40.225 39.000 -0.038 0.000 1.315 3 F HN 0.205 nan 8.300 nan 0.000 0.447 4 N N 2.155 120.966 118.700 0.184 0.000 2.408 4 N HA 0.384 5.124 4.740 -0.000 0.000 0.280 4 N C -0.993 174.608 175.510 0.151 0.000 1.002 4 N CA -0.429 52.681 53.050 0.100 0.000 0.907 4 N CB 2.289 40.835 38.487 0.098 0.000 1.161 4 N HN 0.467 nan 8.380 nan 0.000 0.488 5 I N 2.956 123.568 120.570 0.070 0.000 2.517 5 I HA -0.019 4.151 4.170 -0.000 0.000 0.285 5 I C 1.702 177.866 176.117 0.077 0.000 1.106 5 I CA 0.283 61.609 61.300 0.044 0.000 1.402 5 I CB 0.883 38.842 38.000 -0.068 0.000 1.399 5 I HN 0.378 nan 8.210 nan 0.000 0.535 6 Q N 4.158 124.048 119.800 0.150 0.000 2.134 6 Q HA 0.008 4.348 4.340 -0.000 0.000 0.195 6 Q C 0.037 176.230 176.000 0.321 0.000 0.958 6 Q CA 1.051 56.979 55.803 0.207 0.000 0.840 6 Q CB 0.387 29.201 28.738 0.126 0.000 0.918 6 Q HN 0.816 nan 8.270 nan 0.000 0.467 7 D N -3.010 117.555 120.400 0.275 0.000 2.825 7 D HA 0.234 4.874 4.640 -0.000 0.000 0.327 7 D C 1.016 177.449 176.300 0.221 0.000 1.277 7 D CA -0.049 54.121 54.000 0.283 0.000 0.950 7 D CB -0.464 40.429 40.800 0.155 0.000 1.438 7 D HN -0.018 nan 8.370 nan 0.000 0.526 8 G N -0.182 108.729 108.800 0.186 0.000 2.631 8 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.219 8 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.219 8 G C -0.922 174.080 174.900 0.170 0.000 1.214 8 G CA 1.695 46.890 45.100 0.158 0.000 0.785 8 G HN 0.507 nan 8.290 nan 0.000 0.596 9 P HA 0.064 nan 4.420 nan 0.000 0.223 9 P C 1.012 178.371 177.300 0.100 0.000 1.151 9 P CA 1.214 64.377 63.100 0.105 0.000 0.787 9 P CB 0.085 31.828 31.700 0.071 0.000 0.788 10 D N -1.295 119.171 120.400 0.109 0.000 2.123 10 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 10 D C 1.565 177.934 176.300 0.114 0.000 0.992 10 D CA 1.012 55.067 54.000 0.091 0.000 0.833 10 D CB -0.671 40.191 40.800 0.105 0.000 0.954 10 D HN 0.031 nan 8.370 nan 0.000 0.455 11 F N 0.566 120.532 119.950 0.026 0.000 2.146 11 F HA -0.141 4.385 4.527 -0.000 0.000 0.298 11 F C 2.368 178.197 175.800 0.048 0.000 1.096 11 F CA 1.344 59.361 58.000 0.027 0.000 1.275 11 F CB -0.230 38.779 39.000 0.014 0.000 1.008 11 F HN -0.077 nan 8.300 nan 0.000 0.480 12 Q N 0.665 120.592 119.800 0.212 0.000 2.124 12 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 12 Q C 1.805 177.812 176.000 0.011 0.000 0.977 12 Q CA 2.197 58.070 55.803 0.116 0.000 0.850 12 Q CB -0.542 28.278 28.738 0.136 0.000 0.901 12 Q HN 0.535 nan 8.270 nan 0.000 0.429 13 D N -0.588 119.813 120.400 0.002 0.000 2.078 13 D HA -0.151 4.489 4.640 -0.000 0.000 0.193 13 D C 1.581 177.830 176.300 -0.085 0.000 0.990 13 D CA 1.457 55.435 54.000 -0.038 0.000 0.827 13 D CB 0.024 40.804 40.800 -0.034 0.000 0.975 13 D HN 0.196 nan 8.370 nan 0.000 0.451 14 R N -1.172 119.263 120.500 -0.108 0.000 2.290 14 R HA 0.223 4.563 4.340 -0.000 0.000 0.197 14 R C 1.597 177.840 176.300 -0.095 0.000 0.913 14 R CA 0.103 56.124 56.100 -0.132 0.000 1.040 14 R CB 0.757 30.948 30.300 -0.183 0.000 0.992 14 R HN 0.139 nan 8.270 nan 0.000 0.500 15 V N -1.412 118.342 119.914 -0.267 0.000 2.840 15 V HA -0.015 4.104 4.120 -0.000 0.000 0.234 15 V C 1.841 177.751 176.094 -0.307 0.000 1.159 15 V CA 0.522 62.571 62.300 -0.419 0.000 1.194 15 V CB 0.109 31.285 31.823 -1.078 0.000 0.971 15 V HN -0.066 nan 8.190 nan 0.000 0.494 16 V N 1.104 120.840 119.914 -0.297 0.000 2.343 16 V HA -0.133 3.987 4.120 -0.000 0.000 0.247 16 V C 1.468 177.532 176.094 -0.049 0.000 1.051 16 V CA 1.850 64.095 62.300 -0.091 0.000 1.036 16 V CB -0.612 31.228 31.823 0.029 0.000 0.654 16 V HN 0.561 nan 8.190 nan 0.000 0.451 17 N N 0.168 118.833 118.700 -0.058 0.000 2.327 17 N HA 0.118 4.858 4.740 -0.000 0.000 0.231 17 N C 0.361 175.842 175.510 -0.048 0.000 1.130 17 N CA 0.121 53.148 53.050 -0.038 0.000 0.845 17 N CB 0.662 39.134 38.487 -0.026 0.000 1.073 17 N HN 0.353 nan 8.380 nan 0.000 0.496 18 S N 0.336 116.001 115.700 -0.058 0.000 2.592 18 S HA 0.143 4.612 4.470 -0.000 0.000 0.271 18 S C 1.163 175.745 174.600 -0.029 0.000 1.326 18 S CA -0.196 57.978 58.200 -0.044 0.000 1.024 18 S CB 1.297 64.477 63.200 -0.034 0.000 0.921 18 S HN 0.106 nan 8.310 nan 0.000 0.527 19 E N 1.795 121.981 120.200 -0.022 0.000 2.251 19 E HA 0.095 4.445 4.350 -0.000 0.000 0.194 19 E C 0.396 176.990 176.600 -0.010 0.000 0.964 19 E CA 0.526 56.916 56.400 -0.016 0.000 0.868 19 E CB -0.292 29.398 29.700 -0.016 0.000 0.828 19 E HN 0.587 nan 8.360 nan 0.000 0.481 20 T N 4.080 118.632 114.554 -0.005 0.000 2.910 20 T HA 0.233 4.583 4.350 -0.000 0.000 0.293 20 T C -2.489 172.209 174.700 -0.004 0.000 1.015 20 T CA -1.348 60.753 62.100 0.002 0.000 1.094 20 T CB 1.291 70.170 68.868 0.018 0.000 0.968 20 T HN -0.075 nan 8.240 nan 0.000 0.521 21 P HA 0.171 nan 4.420 nan 0.000 0.266 21 P C -1.020 176.268 177.300 -0.019 0.000 1.195 21 P CA -0.176 62.911 63.100 -0.022 0.000 0.768 21 P CB 0.298 31.980 31.700 -0.031 0.000 0.838 22 V N 3.692 123.586 119.914 -0.032 0.000 2.448 22 V HA 0.295 4.415 4.120 -0.000 0.000 0.295 22 V C 0.476 176.546 176.094 -0.041 0.000 1.025 22 V CA -0.992 61.279 62.300 -0.049 0.000 0.859 22 V CB 1.778 33.550 31.823 -0.086 0.000 0.988 22 V HN 0.403 nan 8.190 nan 0.000 0.431 23 V N 2.959 122.852 119.914 -0.035 0.000 2.465 23 V HA 0.684 4.804 4.120 -0.000 0.000 0.279 23 V C -0.148 175.891 176.094 -0.091 0.000 1.045 23 V CA -0.516 61.785 62.300 0.002 0.000 0.938 23 V CB 1.288 33.166 31.823 0.091 0.000 0.986 23 V HN 0.537 nan 8.190 nan 0.000 0.467 24 V N 3.920 123.795 119.914 -0.065 0.000 2.334 24 V HA 0.377 4.497 4.120 -0.000 0.000 0.281 24 V C -0.361 175.653 176.094 -0.134 0.000 1.016 24 V CA -0.166 62.052 62.300 -0.136 0.000 0.832 24 V CB 1.199 32.977 31.823 -0.076 0.000 0.999 24 V HN 1.045 nan 8.190 nan 0.000 0.439 25 D N 4.441 124.712 120.400 -0.217 0.000 2.428 25 D HA 0.347 4.987 4.640 -0.000 0.000 0.221 25 D C -0.653 175.583 176.300 -0.107 0.000 1.123 25 D CA -0.243 53.677 54.000 -0.134 0.000 0.869 25 D CB 0.364 41.068 40.800 -0.160 0.000 1.032 25 D HN 0.277 nan 8.370 nan 0.000 0.506 26 F N 3.831 123.754 119.950 -0.044 0.000 2.424 26 F HA 0.326 4.853 4.527 -0.000 0.000 0.356 26 F C 0.825 176.621 175.800 -0.008 0.000 1.110 26 F CA -0.198 57.783 58.000 -0.032 0.000 1.161 26 F CB 0.520 39.479 39.000 -0.067 0.000 1.115 26 F HN 0.457 nan 8.300 nan 0.000 0.507 27 H N 1.034 120.088 119.070 -0.026 0.000 2.960 27 H HA 0.946 5.502 4.556 -0.000 0.000 0.338 27 H C -1.672 173.519 175.328 -0.228 0.000 1.261 27 H CA -1.451 54.515 56.048 -0.138 0.000 1.136 27 H CB 1.709 31.387 29.762 -0.139 0.000 1.875 27 H HN 0.665 nan 8.280 nan 0.000 0.550 28 A N 0.521 123.081 122.820 -0.433 0.000 2.589 28 A HA 0.278 4.598 4.320 -0.000 0.000 0.296 28 A C -0.313 176.931 177.584 -0.566 0.000 1.062 28 A CA -0.777 50.838 52.037 -0.704 0.000 0.686 28 A CB 1.697 19.859 19.000 -1.396 0.000 1.282 28 A HN 0.858 nan 8.150 nan 0.000 0.404 29 Q N 1.126 120.693 119.800 -0.389 0.000 2.311 29 Q HA -0.056 4.284 4.340 -0.000 0.000 0.203 29 Q C 1.224 177.192 176.000 -0.054 0.000 0.954 29 Q CA 1.552 57.276 55.803 -0.131 0.000 0.885 29 Q CB -0.092 28.640 28.738 -0.010 0.000 0.963 29 Q HN 0.922 nan 8.270 nan 0.000 0.471 30 W N -0.489 120.828 121.300 0.028 0.000 2.937 30 W HA 0.218 4.878 4.660 -0.000 0.000 0.245 30 W C 0.053 176.588 176.519 0.026 0.000 1.306 30 W CA -0.707 56.651 57.345 0.022 0.000 1.470 30 W CB -0.541 28.927 29.460 0.014 0.000 1.132 30 W HN 0.035 nan 8.180 nan 0.000 0.675 31 C N 3.882 123.086 119.300 -0.159 0.000 2.227 31 C HA 0.498 4.958 4.460 -0.000 0.000 0.333 31 C C 2.298 177.279 174.990 -0.015 0.000 1.145 31 C CA 0.387 59.358 59.018 -0.079 0.000 1.643 31 C CB -0.604 26.911 27.740 -0.374 0.000 2.185 31 C HN 0.552 nan 8.230 nan 0.000 0.497 32 G N 7.332 116.170 108.800 0.063 0.000 2.833 32 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.226 32 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.226 32 G C -0.523 174.389 174.900 0.021 0.000 1.228 32 G CA 1.672 46.800 45.100 0.046 0.000 0.779 32 G HN 0.639 nan 8.290 nan 0.000 0.651 33 P HA -0.083 nan 4.420 nan 0.000 0.217 33 P C 1.955 179.254 177.300 -0.001 0.000 1.148 33 P CA 1.342 64.451 63.100 0.015 0.000 0.834 33 P CB -0.279 31.437 31.700 0.028 0.000 0.783 34 C N -0.681 118.607 119.300 -0.021 0.000 2.410 34 C HA -0.125 4.335 4.460 -0.000 0.000 0.281 34 C C 2.359 177.323 174.990 -0.042 0.000 1.318 34 C CA 0.847 59.843 59.018 -0.037 0.000 1.776 34 C CB -1.459 26.250 27.740 -0.050 0.000 1.942 34 C HN 0.331 nan 8.230 nan 0.000 0.508 35 K N 0.366 120.749 120.400 -0.028 0.000 2.211 35 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 35 K C 1.780 178.366 176.600 -0.023 0.000 1.050 35 K CA 0.955 57.228 56.287 -0.025 0.000 0.945 35 K CB -0.050 32.444 32.500 -0.010 0.000 0.732 35 K HN 0.454 nan 8.250 nan 0.000 0.451 36 I N 0.337 120.898 120.570 -0.016 0.000 2.296 36 I HA -0.152 4.018 4.170 -0.000 0.000 0.242 36 I C 2.202 178.308 176.117 -0.018 0.000 1.087 36 I CA 0.759 62.051 61.300 -0.014 0.000 1.393 36 I CB -0.488 37.508 38.000 -0.006 0.000 1.093 36 I HN 0.133 nan 8.210 nan 0.000 0.421 37 L N 1.402 122.617 121.223 -0.014 0.000 2.072 37 L HA 0.035 4.375 4.340 -0.000 0.000 0.205 37 L C 2.336 179.188 176.870 -0.031 0.000 1.079 37 L CA 2.005 56.844 54.840 -0.002 0.000 0.752 37 L CB -1.286 40.789 42.059 0.027 0.000 0.906 37 L HN 0.210 nan 8.230 nan 0.000 0.436 38 G N 0.500 109.259 108.800 -0.068 0.000 2.764 38 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.219 38 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.219 38 G C -0.590 174.253 174.900 -0.093 0.000 1.259 38 G CA 1.254 46.284 45.100 -0.116 0.000 0.793 38 G HN 0.409 nan 8.290 nan 0.000 0.633 39 P HA -0.078 nan 4.420 nan 0.000 0.218 39 P C 1.771 179.050 177.300 -0.036 0.000 1.148 39 P CA 1.327 64.397 63.100 -0.050 0.000 0.822 39 P CB -0.129 31.548 31.700 -0.038 0.000 0.784 40 R N -0.283 120.200 120.500 -0.029 0.000 2.066 40 R HA -0.020 4.319 4.340 -0.000 0.000 0.232 40 R C 2.424 178.715 176.300 -0.015 0.000 1.131 40 R CA 0.903 56.991 56.100 -0.020 0.000 0.955 40 R CB -0.880 29.410 30.300 -0.017 0.000 0.851 40 R HN 0.129 nan 8.270 nan 0.000 0.432 41 L N 0.825 122.041 121.223 -0.012 0.000 2.079 41 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 41 L C 2.097 178.951 176.870 -0.027 0.000 1.081 41 L CA 1.676 56.511 54.840 -0.008 0.000 0.752 41 L CB -0.321 41.729 42.059 -0.015 0.000 0.896 41 L HN 0.390 nan 8.230 nan 0.000 0.433 42 E N -0.468 119.706 120.200 -0.044 0.000 2.106 42 E HA -0.262 4.087 4.350 -0.000 0.000 0.192 42 E C 2.076 178.662 176.600 -0.023 0.000 0.984 42 E CA 0.908 57.283 56.400 -0.043 0.000 0.806 42 E CB 0.066 29.735 29.700 -0.052 0.000 0.750 42 E HN 0.377 nan 8.360 nan 0.000 0.458 43 K N 0.535 120.924 120.400 -0.019 0.000 2.002 43 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 43 K C 2.012 178.605 176.600 -0.012 0.000 1.048 43 K CA 1.311 57.591 56.287 -0.011 0.000 0.930 43 K CB 0.094 32.587 32.500 -0.011 0.000 0.714 43 K HN 0.003 nan 8.250 nan 0.000 0.438 44 M N 0.700 120.293 119.600 -0.011 0.000 2.319 44 M HA -0.068 4.412 4.480 -0.000 0.000 0.265 44 M C 2.152 178.444 176.300 -0.014 0.000 1.068 44 M CA 0.790 56.084 55.300 -0.011 0.000 1.118 44 M CB -0.490 32.112 32.600 0.002 0.000 1.395 44 M HN 0.023 nan 8.290 nan 0.000 0.435 45 V N 0.604 120.512 119.914 -0.009 0.000 2.323 45 V HA -0.170 3.950 4.120 -0.000 0.000 0.244 45 V C 2.694 178.775 176.094 -0.022 0.000 1.041 45 V CA 1.719 64.011 62.300 -0.013 0.000 1.025 45 V CB -1.210 30.603 31.823 -0.016 0.000 0.656 45 V HN 0.462 nan 8.190 nan 0.000 0.451 46 A N -0.353 122.461 122.820 -0.010 0.000 1.978 46 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 46 A C 2.243 179.826 177.584 -0.002 0.000 1.170 46 A CA 1.908 53.956 52.037 0.018 0.000 0.636 46 A CB -0.475 18.544 19.000 0.031 0.000 0.810 46 A HN 0.542 nan 8.150 nan 0.000 0.448 47 K N -0.477 119.877 120.400 -0.077 0.000 2.152 47 K HA -0.159 4.160 4.320 -0.000 0.000 0.206 47 K C 1.735 178.010 176.600 -0.542 0.000 1.048 47 K CA 1.319 57.473 56.287 -0.221 0.000 0.933 47 K CB -0.143 32.285 32.500 -0.121 0.000 0.721 47 K HN 0.529 nan 8.250 nan 0.000 0.447 48 Q N 0.044 119.657 119.800 -0.313 0.000 2.472 48 Q HA -0.072 4.268 4.340 -0.000 0.000 0.208 48 Q C -0.337 175.534 176.000 -0.216 0.000 0.958 48 Q CA 0.577 56.218 55.803 -0.271 0.000 0.932 48 Q CB -0.183 28.492 28.738 -0.106 0.000 1.007 48 Q HN 0.377 nan 8.270 nan 0.000 0.508 49 H N -0.863 118.211 119.070 0.008 0.000 2.770 49 H HA -0.176 4.380 4.556 -0.000 0.000 0.309 49 H C 1.171 176.504 175.328 0.008 0.000 1.206 49 H CA 1.214 57.266 56.048 0.007 0.000 1.147 49 H CB -2.084 27.681 29.762 0.004 0.000 1.422 49 H HN 0.518 nan 8.280 nan 0.000 0.420 50 G N -0.977 107.881 108.800 0.097 0.000 2.194 50 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.236 50 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.236 50 G C 1.277 176.202 174.900 0.043 0.000 0.987 50 G CA 0.422 45.562 45.100 0.066 0.000 0.635 50 G HN 0.498 nan 8.290 nan 0.000 0.520 51 K N -0.249 120.170 120.400 0.031 0.000 2.296 51 K HA 0.298 4.618 4.320 -0.000 0.000 0.200 51 K C 0.773 177.375 176.600 0.004 0.000 1.048 51 K CA 1.330 57.625 56.287 0.013 0.000 0.966 51 K CB 0.411 32.912 32.500 0.002 0.000 0.754 51 K HN 0.407 nan 8.250 nan 0.000 0.466 52 V N 0.668 120.585 119.914 0.005 0.000 2.823 52 V HA 0.380 4.500 4.120 -0.000 0.000 0.312 52 V C -0.313 175.792 176.094 0.018 0.000 1.072 52 V CA -1.082 61.221 62.300 0.005 0.000 0.937 52 V CB 2.186 34.009 31.823 0.000 0.000 1.013 52 V HN -0.264 nan 8.190 nan 0.000 0.430 53 V N 3.854 123.780 119.914 0.019 0.000 2.815 53 V HA 0.634 4.754 4.120 -0.000 0.000 0.314 53 V C -0.446 175.590 176.094 -0.096 0.000 1.064 53 V CA -0.654 61.668 62.300 0.038 0.000 0.952 53 V CB 2.017 33.938 31.823 0.164 0.000 1.020 53 V HN 0.946 nan 8.190 nan 0.000 0.439 54 M N 4.631 124.080 119.600 -0.252 0.000 2.197 54 M HA 0.767 5.247 4.480 -0.000 0.000 0.301 54 M C -0.795 175.021 176.300 -0.806 0.000 0.987 54 M CA -0.571 54.503 55.300 -0.377 0.000 0.921 54 M CB 1.466 33.924 32.600 -0.236 0.000 1.569 54 M HN 0.705 nan 8.290 nan 0.000 0.431 55 A N 5.574 127.960 122.820 -0.723 0.000 2.271 55 A HA 0.589 4.909 4.320 -0.000 0.000 0.317 55 A C -0.946 176.370 177.584 -0.447 0.000 1.245 55 A CA -0.692 50.853 52.037 -0.819 0.000 0.857 55 A CB 0.606 19.287 19.000 -0.532 0.000 1.175 55 A HN 0.867 nan 8.150 nan 0.000 0.512 56 K N 1.636 121.823 120.400 -0.354 0.000 2.211 56 K HA 0.514 4.834 4.320 -0.000 0.000 0.275 56 K C -1.095 175.427 176.600 -0.131 0.000 1.024 56 K CA -0.432 55.737 56.287 -0.197 0.000 0.887 56 K CB 1.897 34.292 32.500 -0.174 0.000 1.084 56 K HN 0.364 nan 8.250 nan 0.000 0.463 57 V N 3.192 122.989 119.914 -0.194 0.000 2.304 57 V HA 0.028 4.148 4.120 -0.000 0.000 0.278 57 V C -0.261 175.671 176.094 -0.271 0.000 1.018 57 V CA -0.901 61.193 62.300 -0.345 0.000 0.814 57 V CB 1.129 32.457 31.823 -0.824 0.000 1.021 57 V HN 0.753 nan 8.190 nan 0.000 0.440 58 D N 3.824 124.076 120.400 -0.246 0.000 2.389 58 D HA 0.049 4.689 4.640 -0.000 0.000 0.263 58 D C 1.096 177.344 176.300 -0.086 0.000 1.255 58 D CA 0.342 54.069 54.000 -0.454 0.000 0.914 58 D CB 1.102 41.778 40.800 -0.207 0.000 1.116 58 D HN 0.548 nan 8.370 nan 0.000 0.502 59 I N 3.173 123.675 120.570 -0.113 0.000 2.614 59 I HA -0.257 3.913 4.170 -0.000 0.000 0.258 59 I C 0.869 177.044 176.117 0.098 0.000 1.189 59 I CA 0.885 62.240 61.300 0.092 0.000 1.462 59 I CB 0.301 38.381 38.000 0.133 0.000 1.092 59 I HN 0.277 nan 8.210 nan 0.000 0.442 60 D N 0.264 120.695 120.400 0.051 0.000 2.224 60 D HA -0.180 4.460 4.640 -0.000 0.000 0.205 60 D C 1.456 177.758 176.300 0.003 0.000 0.965 60 D CA 0.972 55.018 54.000 0.077 0.000 0.852 60 D CB -0.073 40.796 40.800 0.115 0.000 0.947 60 D HN 0.260 nan 8.370 nan 0.000 0.494 61 D N -1.265 119.095 120.400 -0.067 0.000 2.369 61 D HA -0.011 4.629 4.640 -0.000 0.000 0.211 61 D C -0.233 175.771 176.300 -0.493 0.000 1.077 61 D CA 0.283 54.137 54.000 -0.243 0.000 0.842 61 D CB 0.306 40.942 40.800 -0.275 0.000 0.947 61 D HN 0.226 nan 8.370 nan 0.000 0.509 62 H N -0.355 118.724 119.070 0.016 0.000 2.712 62 H HA 0.163 4.719 4.556 -0.000 0.000 0.226 62 H C 0.928 176.288 175.328 0.054 0.000 1.422 62 H CA -0.024 56.039 56.048 0.025 0.000 1.270 62 H CB 0.381 30.147 29.762 0.007 0.000 1.891 62 H HN -0.095 nan 8.280 nan 0.000 0.518 63 T N 1.226 115.839 114.554 0.098 0.000 2.653 63 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 63 T C 1.930 176.671 174.700 0.068 0.000 1.037 63 T CA 2.361 64.505 62.100 0.073 0.000 1.159 63 T CB -0.058 68.831 68.868 0.035 0.000 0.859 63 T HN 0.659 nan 8.240 nan 0.000 0.449 64 D N 1.227 121.665 120.400 0.065 0.000 2.092 64 D HA -0.117 4.523 4.640 -0.000 0.000 0.193 64 D C 2.049 178.373 176.300 0.039 0.000 0.994 64 D CA 1.037 55.062 54.000 0.043 0.000 0.828 64 D CB -0.856 39.968 40.800 0.041 0.000 0.963 64 D HN 0.252 nan 8.370 nan 0.000 0.450 65 L N 0.826 122.093 121.223 0.073 0.000 2.141 65 L HA 0.064 4.404 4.340 -0.000 0.000 0.209 65 L C 2.681 179.669 176.870 0.198 0.000 1.094 65 L CA 1.376 56.266 54.840 0.084 0.000 0.763 65 L CB -1.225 40.805 42.059 -0.049 0.000 0.908 65 L HN 0.198 nan 8.230 nan 0.000 0.437 66 A N -0.802 122.108 122.820 0.150 0.000 1.897 66 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 66 A C 2.313 179.856 177.584 -0.069 0.000 1.181 66 A CA 1.230 53.237 52.037 -0.050 0.000 0.620 66 A CB -0.545 18.451 19.000 -0.007 0.000 0.821 66 A HN 0.335 nan 8.150 nan 0.000 0.443 67 I N -0.476 120.079 120.570 -0.024 0.000 2.208 67 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 67 I C 2.598 178.669 176.117 -0.078 0.000 1.097 67 I CA 1.855 63.130 61.300 -0.042 0.000 1.363 67 I CB -0.295 37.690 38.000 -0.024 0.000 1.051 67 I HN 0.512 nan 8.210 nan 0.000 0.413 68 E N 0.347 120.491 120.200 -0.094 0.000 2.077 68 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 68 E C 1.298 177.663 176.600 -0.392 0.000 0.989 68 E CA 1.526 57.783 56.400 -0.238 0.000 0.800 68 E CB 0.042 29.578 29.700 -0.274 0.000 0.746 68 E HN 0.521 nan 8.360 nan 0.000 0.452 69 Y N 0.266 120.507 120.300 -0.098 0.000 2.524 69 Y HA 0.189 4.739 4.550 -0.000 0.000 0.266 69 Y C -0.226 175.581 175.900 -0.155 0.000 1.180 69 Y CA 0.094 58.130 58.100 -0.105 0.000 1.244 69 Y CB 0.519 38.922 38.460 -0.096 0.000 1.125 69 Y HN 0.011 nan 8.280 nan 0.000 0.524 70 E N -0.495 119.665 120.200 -0.067 0.000 2.360 70 E HA -0.180 4.170 4.350 -0.000 0.000 0.238 70 E C -0.820 175.713 176.600 -0.112 0.000 1.186 70 E CA 0.116 56.470 56.400 -0.076 0.000 0.719 70 E CB -1.475 28.196 29.700 -0.048 0.000 1.236 70 E HN 0.042 nan 8.360 nan 0.000 0.386 71 V N 1.486 121.281 119.914 -0.199 0.000 2.432 71 V HA 0.140 4.260 4.120 -0.000 0.000 0.271 71 V C 1.245 177.254 176.094 -0.141 0.000 1.046 71 V CA 0.994 63.129 62.300 -0.276 0.000 0.945 71 V CB 1.490 32.919 31.823 -0.656 0.000 0.992 71 V HN 0.460 nan 8.190 nan 0.000 0.471 72 S N 2.726 118.376 115.700 -0.084 0.000 2.649 72 S HA 0.577 5.047 4.470 -0.000 0.000 0.246 72 S C 0.329 174.936 174.600 0.013 0.000 1.057 72 S CA 0.311 58.495 58.200 -0.027 0.000 1.051 72 S CB 0.746 63.933 63.200 -0.021 0.000 1.018 72 S HN 1.005 nan 8.310 nan 0.000 0.569 73 A N 0.760 123.582 122.820 0.004 0.000 2.475 73 A HA 0.819 5.139 4.320 -0.000 0.000 0.301 73 A C -1.240 176.368 177.584 0.039 0.000 1.059 73 A CA -0.666 51.400 52.037 0.047 0.000 0.710 73 A CB 2.061 21.083 19.000 0.036 0.000 1.288 73 A HN 0.368 nan 8.150 nan 0.000 0.408 74 V N 3.496 123.459 119.914 0.082 0.000 2.555 74 V HA 0.637 4.757 4.120 -0.000 0.000 0.302 74 V C -2.202 173.902 176.094 0.017 0.000 1.038 74 V CA -1.635 60.678 62.300 0.021 0.000 0.887 74 V CB 2.189 33.969 31.823 -0.071 0.000 0.991 74 V HN 0.909 nan 8.190 nan 0.000 0.434 75 P HA 0.425 nan 4.420 nan 0.000 0.278 75 P C -0.895 176.384 177.300 -0.036 0.000 1.238 75 P CA -0.232 62.865 63.100 -0.005 0.000 0.794 75 P CB 0.955 32.652 31.700 -0.006 0.000 0.955 76 T N 1.200 115.733 114.554 -0.036 0.000 2.841 76 T HA 0.378 4.728 4.350 -0.000 0.000 0.285 76 T C -0.485 174.129 174.700 -0.143 0.000 0.991 76 T CA -0.423 61.604 62.100 -0.122 0.000 0.966 76 T CB 1.095 69.884 68.868 -0.132 0.000 0.962 76 T HN 0.078 nan 8.240 nan 0.000 0.438 77 V N 5.165 124.783 119.914 -0.494 0.000 2.384 77 V HA 0.483 4.603 4.120 -0.000 0.000 0.287 77 V C -0.273 175.667 176.094 -0.257 0.000 1.020 77 V CA -0.841 61.158 62.300 -0.501 0.000 0.850 77 V CB 1.202 32.434 31.823 -0.986 0.000 0.987 77 V HN 0.710 nan 8.190 nan 0.000 0.436 78 L N 4.205 125.431 121.223 0.006 0.000 2.295 78 L HA 0.787 5.127 4.340 -0.000 0.000 0.285 78 L C 0.448 177.405 176.870 0.145 0.000 1.035 78 L CA -0.598 54.303 54.840 0.101 0.000 0.806 78 L CB 1.601 43.716 42.059 0.092 0.000 1.214 78 L HN 0.686 nan 8.230 nan 0.000 0.426 79 A N 5.413 128.348 122.820 0.192 0.000 2.276 79 A HA 0.751 5.071 4.320 -0.000 0.000 0.300 79 A C -0.253 177.340 177.584 0.014 0.000 1.235 79 A CA -0.391 51.685 52.037 0.066 0.000 0.867 79 A CB 0.392 19.308 19.000 -0.139 0.000 1.137 79 A HN 0.767 nan 8.150 nan 0.000 0.527 80 M N 2.553 122.149 119.600 -0.008 0.000 2.383 80 M HA 0.478 4.958 4.480 -0.000 0.000 0.325 80 M C -0.298 175.987 176.300 -0.024 0.000 1.092 80 M CA -0.227 55.068 55.300 -0.010 0.000 0.961 80 M CB 2.199 34.784 32.600 -0.026 0.000 1.672 80 M HN 0.685 nan 8.290 nan 0.000 0.438 81 K N 2.838 123.231 120.400 -0.012 0.000 2.581 81 K HA 0.290 4.610 4.320 -0.000 0.000 0.249 81 K C -0.987 175.611 176.600 -0.003 0.000 0.966 81 K CA -0.404 55.873 56.287 -0.017 0.000 0.811 81 K CB 0.967 33.451 32.500 -0.027 0.000 1.223 81 K HN 0.828 nan 8.250 nan 0.000 0.438 82 N N 2.731 121.428 118.700 -0.005 0.000 2.735 82 N HA -0.217 4.523 4.740 -0.000 0.000 0.248 82 N C 0.559 176.078 175.510 0.015 0.000 1.083 82 N CA 1.591 54.642 53.050 0.002 0.000 0.703 82 N CB -1.530 36.959 38.487 0.003 0.000 1.005 82 N HN 1.115 nan 8.380 nan 0.000 0.550 83 G N -1.489 107.322 108.800 0.017 0.000 2.299 83 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.237 83 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.237 83 G C -0.474 174.481 174.900 0.090 0.000 1.027 83 G CA 0.450 45.579 45.100 0.048 0.000 0.619 83 G HN 0.506 nan 8.290 nan 0.000 0.513 84 D N 0.603 121.047 120.400 0.073 0.000 2.185 84 D HA 0.493 5.133 4.640 -0.000 0.000 0.247 84 D C 0.396 176.755 176.300 0.098 0.000 1.027 84 D CA -0.450 53.609 54.000 0.099 0.000 0.861 84 D CB 2.238 43.078 40.800 0.067 0.000 1.202 84 D HN 0.112 nan 8.370 nan 0.000 0.453 85 V N 2.383 122.384 119.914 0.146 0.000 2.409 85 V HA -0.036 4.084 4.120 -0.000 0.000 0.270 85 V C 1.630 177.772 176.094 0.080 0.000 1.019 85 V CA 0.075 62.450 62.300 0.126 0.000 1.066 85 V CB 0.478 32.416 31.823 0.191 0.000 1.021 85 V HN 0.505 nan 8.190 nan 0.000 0.476 86 V N 0.435 120.375 119.914 0.043 0.000 3.307 86 V HA 0.417 4.537 4.120 -0.000 0.000 0.253 86 V C 0.454 176.553 176.094 0.009 0.000 1.149 86 V CA 0.639 62.947 62.300 0.013 0.000 1.112 86 V CB 0.452 32.262 31.823 -0.021 0.000 0.777 86 V HN 0.733 nan 8.190 nan 0.000 0.464 87 D N 0.011 120.429 120.400 0.031 0.000 2.623 87 D HA 0.516 5.156 4.640 -0.000 0.000 0.241 87 D C -1.319 175.128 176.300 0.246 0.000 1.241 87 D CA -0.354 53.704 54.000 0.096 0.000 0.788 87 D CB 2.757 43.514 40.800 -0.072 0.000 1.413 87 D HN 0.618 nan 8.370 nan 0.000 0.429 88 K N -0.070 120.530 120.400 0.333 0.000 2.512 88 K HA 0.775 5.095 4.320 -0.000 0.000 0.263 88 K C -1.268 175.527 176.600 0.325 0.000 0.966 88 K CA -0.919 55.545 56.287 0.295 0.000 0.851 88 K CB 1.959 34.532 32.500 0.122 0.000 1.395 88 K HN 0.295 nan 8.250 nan 0.000 0.440 89 F N -1.471 118.485 119.950 0.010 0.000 2.664 89 F HA 0.799 5.327 4.527 0.001 0.000 0.317 89 F C -1.670 174.093 175.800 -0.062 0.000 1.108 89 F CA -1.294 56.660 58.000 -0.077 0.000 0.957 89 F CB 1.461 40.329 39.000 -0.220 0.000 1.365 89 F HN 0.301 nan 8.300 nan 0.000 0.475 90 V N 1.230 121.252 119.914 0.180 0.000 2.914 90 V HA 0.876 4.996 4.120 -0.000 0.000 0.314 90 V C 0.303 176.512 176.094 0.193 0.000 1.084 90 V CA 0.292 62.641 62.300 0.081 0.000 0.963 90 V CB 1.265 33.114 31.823 0.044 0.000 1.025 90 V HN 1.761 nan 8.190 nan 0.000 0.432 91 G N 4.473 113.349 108.800 0.128 0.000 2.642 91 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.231 91 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.231 91 G C -0.493 174.518 174.900 0.184 0.000 1.338 91 G CA 0.016 45.191 45.100 0.125 0.000 0.883 91 G HN 0.891 nan 8.290 nan 0.000 0.570 92 I N 0.983 121.608 120.570 0.092 0.000 2.440 92 I HA 0.405 4.575 4.170 -0.000 0.000 0.294 92 I C 0.695 176.773 176.117 -0.065 0.000 0.995 92 I CA -0.350 60.981 61.300 0.050 0.000 1.306 92 I CB 1.448 39.458 38.000 0.017 0.000 1.407 92 I HN 0.370 nan 8.210 nan 0.000 0.501 93 K N 3.769 124.064 120.400 -0.174 0.000 2.203 93 K HA 0.311 4.631 4.320 -0.000 0.000 0.251 93 K C -0.940 175.557 176.600 -0.171 0.000 0.944 93 K CA -0.885 55.219 56.287 -0.305 0.000 0.829 93 K CB 1.680 33.771 32.500 -0.682 0.000 1.125 93 K HN 0.579 nan 8.250 nan 0.000 0.430 94 D N 0.203 120.518 120.400 -0.142 0.000 2.414 94 D HA -0.020 4.620 4.640 -0.000 0.000 0.251 94 D C 0.607 176.854 176.300 -0.089 0.000 1.252 94 D CA -0.049 53.897 54.000 -0.091 0.000 0.999 94 D CB 0.564 41.324 40.800 -0.067 0.000 1.093 94 D HN 0.484 nan 8.370 nan 0.000 0.515 95 E N -0.833 119.333 120.200 -0.057 0.000 2.110 95 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 95 E C 1.177 177.753 176.600 -0.040 0.000 0.988 95 E CA 1.227 57.601 56.400 -0.043 0.000 0.804 95 E CB -0.025 29.658 29.700 -0.029 0.000 0.745 95 E HN 0.449 nan 8.360 nan 0.000 0.458 96 D N 0.687 121.062 120.400 -0.042 0.000 2.097 96 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 96 D C 1.960 178.236 176.300 -0.040 0.000 0.989 96 D CA 1.003 54.983 54.000 -0.035 0.000 0.827 96 D CB -0.187 40.594 40.800 -0.033 0.000 0.966 96 D HN 0.172 nan 8.370 nan 0.000 0.456 97 Q N -0.159 119.597 119.800 -0.072 0.000 2.135 97 Q HA -0.089 4.251 4.340 -0.000 0.000 0.204 97 Q C 2.432 178.369 176.000 -0.106 0.000 0.981 97 Q CA 0.726 56.465 55.803 -0.107 0.000 0.856 97 Q CB -0.046 28.580 28.738 -0.187 0.000 0.902 97 Q HN 0.329 nan 8.270 nan 0.000 0.425 98 L N 0.114 121.273 121.223 -0.108 0.000 2.056 98 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 98 L C 2.427 179.335 176.870 0.063 0.000 1.078 98 L CA 1.098 55.915 54.840 -0.038 0.000 0.749 98 L CB -0.306 41.730 42.059 -0.039 0.000 0.901 98 L HN 0.236 nan 8.230 nan 0.000 0.433 99 E N 0.791 121.005 120.200 0.024 0.000 2.110 99 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 99 E C 2.050 178.674 176.600 0.040 0.000 0.988 99 E CA 1.518 57.932 56.400 0.024 0.000 0.804 99 E CB -0.042 29.657 29.700 -0.002 0.000 0.745 99 E HN 0.368 nan 8.360 nan 0.000 0.458 100 A N -0.667 122.180 122.820 0.045 0.000 2.066 100 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 100 A C 1.978 179.626 177.584 0.107 0.000 1.157 100 A CA 0.946 53.015 52.037 0.052 0.000 0.670 100 A CB -0.676 18.344 19.000 0.033 0.000 0.804 100 A HN 0.464 nan 8.150 nan 0.000 0.453 101 F N -0.015 119.923 119.950 -0.020 0.000 2.219 101 F HA 0.102 4.629 4.527 -0.000 0.000 0.294 101 F C 1.781 177.599 175.800 0.030 0.000 1.086 101 F CA 1.079 59.089 58.000 0.017 0.000 1.330 101 F CB -0.068 38.959 39.000 0.044 0.000 1.047 101 F HN 0.110 nan 8.300 nan 0.000 0.495 102 L N 0.127 121.451 121.223 0.169 0.000 2.072 102 L HA -0.166 4.174 4.340 -0.000 0.000 0.205 102 L C 2.395 179.252 176.870 -0.023 0.000 1.079 102 L CA 1.253 56.129 54.840 0.060 0.000 0.752 102 L CB -0.583 41.529 42.059 0.088 0.000 0.906 102 L HN -0.015 nan 8.230 nan 0.000 0.436 103 K N 0.058 120.451 120.400 -0.012 0.000 2.148 103 K HA -0.205 4.115 4.320 -0.000 0.000 0.204 103 K C 2.119 178.690 176.600 -0.048 0.000 1.050 103 K CA 1.068 57.339 56.287 -0.028 0.000 0.942 103 K CB -0.011 32.480 32.500 -0.015 0.000 0.724 103 K HN 0.174 nan 8.250 nan 0.000 0.446 104 K N 0.951 121.310 120.400 -0.068 0.000 2.103 104 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 104 K C 2.065 178.584 176.600 -0.137 0.000 1.052 104 K CA 0.507 56.738 56.287 -0.094 0.000 0.945 104 K CB 0.007 32.445 32.500 -0.102 0.000 0.722 104 K HN -0.037 nan 8.250 nan 0.000 0.443 105 L N 1.221 122.324 121.223 -0.199 0.000 2.083 105 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 105 L C 1.620 178.432 176.870 -0.098 0.000 1.083 105 L CA 1.560 56.289 54.840 -0.186 0.000 0.752 105 L CB -0.125 41.788 42.059 -0.244 0.000 0.899 105 L HN 0.189 nan 8.230 nan 0.000 0.433 106 I N -0.905 119.622 120.570 -0.072 0.000 2.272 106 I HA 0.061 4.231 4.170 -0.000 0.000 0.235 106 I C 1.668 177.764 176.117 -0.036 0.000 1.071 106 I CA 0.695 61.968 61.300 -0.044 0.000 1.374 106 I CB -1.085 36.896 38.000 -0.032 0.000 1.121 106 I HN 0.288 nan 8.210 nan 0.000 0.420 107 G N 0.000 108.780 108.800 -0.034 0.000 5.446 107 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 107 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 107 G CA 0.000 45.085 45.100 -0.024 0.000 0.502 107 G HN 0.000 nan 8.290 nan 0.000 0.925