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 2zv3_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKMVVVIRND LGMGKGKMVA QGGHAIIEAF LDAKRKNPRA VDEWLREGQK DATA SEQUENCE KVVVKVNSEK ELIDIYNKAR SEGLPCSIIR DAGHXXXXPG TLTAVAIGPE DATA SEQUENCE KDEKIDKITG HLKLL 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 0.000 176.481 176.300 0.301 0.000 1.140 1 M CA 0.000 55.426 55.300 0.211 0.000 0.988 1 M CB 0.000 32.790 32.600 0.317 0.000 1.302 2 K N 0.947 121.496 120.400 0.248 0.000 2.685 2 K HA 0.772 5.092 4.320 0.000 0.000 0.290 2 K C -1.966 174.662 176.600 0.047 0.000 1.018 2 K CA -0.955 55.505 56.287 0.288 0.000 0.860 2 K CB 2.656 35.266 32.500 0.184 0.000 1.498 2 K HN 0.733 nan 8.250 nan 0.000 0.390 3 M N 2.497 122.177 119.600 0.133 0.000 2.321 3 M HA 0.398 4.878 4.480 0.000 0.000 0.315 3 M C -1.791 174.540 176.300 0.051 0.000 1.052 3 M CA -0.862 54.418 55.300 -0.032 0.000 0.936 3 M CB 2.143 34.688 32.600 -0.092 0.000 1.639 3 M HN 0.505 nan 8.290 nan 0.000 0.433 4 V N 5.467 125.387 119.914 0.011 0.000 2.394 4 V HA 0.432 4.552 4.120 0.000 0.000 0.282 4 V C -0.496 175.611 176.094 0.022 0.000 1.031 4 V CA -0.683 61.630 62.300 0.022 0.000 0.881 4 V CB 1.528 33.356 31.823 0.008 0.000 0.982 4 V HN 0.682 nan 8.190 nan 0.000 0.451 5 V N 6.002 125.933 119.914 0.029 0.000 2.370 5 V HA 0.389 4.509 4.120 0.000 0.000 0.283 5 V C -0.068 176.036 176.094 0.016 0.000 1.023 5 V CA -0.552 61.765 62.300 0.028 0.000 0.857 5 V CB 1.745 33.588 31.823 0.033 0.000 0.985 5 V HN 0.605 nan 8.190 nan 0.000 0.443 6 V N 6.447 126.371 119.914 0.018 0.000 2.350 6 V HA 0.456 4.576 4.120 0.000 0.000 0.276 6 V C -0.084 176.015 176.094 0.008 0.000 1.028 6 V CA -0.400 61.905 62.300 0.009 0.000 0.860 6 V CB 1.369 33.202 31.823 0.017 0.000 0.990 6 V HN 0.574 nan 8.190 nan 0.000 0.453 7 I N 4.862 125.432 120.570 -0.000 0.000 2.404 7 I HA 0.471 4.641 4.170 0.000 0.000 0.293 7 I C 0.541 176.656 176.117 -0.004 0.000 0.992 7 I CA -0.631 60.667 61.300 -0.003 0.000 1.149 7 I CB 1.825 39.821 38.000 -0.007 0.000 1.315 7 I HN 0.523 nan 8.210 nan 0.000 0.446 8 R N 3.447 123.945 120.500 -0.003 0.000 2.401 8 R HA 0.049 4.389 4.340 0.000 0.000 0.299 8 R C 0.504 176.801 176.300 -0.003 0.000 1.064 8 R CA -0.009 56.089 56.100 -0.002 0.000 1.000 8 R CB 0.446 30.744 30.300 -0.003 0.000 0.973 8 R HN 0.443 nan 8.270 nan 0.000 0.438 9 N N 1.570 120.269 118.700 -0.003 0.000 2.251 9 N HA -0.047 4.693 4.740 0.000 0.000 0.217 9 N C -0.356 175.154 175.510 -0.001 0.000 1.124 9 N CA 0.093 53.141 53.050 -0.003 0.000 0.843 9 N CB 0.500 38.985 38.487 -0.003 0.000 1.024 9 N HN 0.554 nan 8.380 nan 0.000 0.501 10 D N -0.990 119.410 120.400 -0.000 0.000 2.479 10 D HA 0.034 4.674 4.640 0.000 0.000 0.218 10 D C 0.706 177.006 176.300 -0.000 0.000 1.177 10 D CA -0.069 53.931 54.000 0.001 0.000 0.830 10 D CB -0.169 40.632 40.800 0.002 0.000 1.014 10 D HN 0.251 nan 8.370 nan 0.000 0.503 11 L N 0.168 121.390 121.223 -0.001 0.000 2.769 11 L HA 0.333 4.673 4.340 0.000 0.000 0.240 11 L C 1.481 178.351 176.870 0.001 0.000 1.163 11 L CA 0.231 55.070 54.840 -0.001 0.000 0.962 11 L CB 0.326 42.383 42.059 -0.003 0.000 1.258 11 L HN 0.207 nan 8.230 nan 0.000 0.513 12 G N 0.518 109.319 108.800 0.001 0.000 2.166 12 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 12 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 12 G C 0.492 175.394 174.900 0.003 0.000 0.986 12 G CA 0.083 45.185 45.100 0.003 0.000 0.683 12 G HN 0.314 nan 8.290 nan 0.000 0.527 13 M N 1.128 120.729 119.600 0.001 0.000 2.284 13 M HA 0.309 4.789 4.480 0.000 0.000 0.351 13 M C 1.426 177.725 176.300 -0.001 0.000 1.443 13 M CA 0.925 56.225 55.300 0.000 0.000 1.031 13 M CB 0.184 32.782 32.600 -0.004 0.000 1.893 13 M HN 0.279 nan 8.290 nan 0.000 0.456 14 G N 2.739 111.540 108.800 0.001 0.000 2.562 14 G HA2 0.183 4.143 3.960 0.000 0.000 0.275 14 G HA3 0.183 4.143 3.960 0.000 0.000 0.275 14 G C 0.576 175.472 174.900 -0.005 0.000 1.196 14 G CA -0.629 44.470 45.100 -0.000 0.000 0.908 14 G HN 0.819 nan 8.290 nan 0.000 0.524 15 K N 0.245 120.641 120.400 -0.006 0.000 2.059 15 K HA -0.158 4.162 4.320 0.000 0.000 0.212 15 K C 2.628 179.220 176.600 -0.014 0.000 1.050 15 K CA 1.631 57.912 56.287 -0.010 0.000 0.927 15 K CB -0.339 32.156 32.500 -0.008 0.000 0.714 15 K HN 0.512 nan 8.250 nan 0.000 0.447 16 G N 1.569 110.363 108.800 -0.010 0.000 2.422 16 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 16 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 16 G C 1.579 176.467 174.900 -0.020 0.000 1.146 16 G CA 0.906 45.998 45.100 -0.013 0.000 0.769 16 G HN 0.150 nan 8.290 nan 0.000 0.547 17 K N 0.227 120.619 120.400 -0.014 0.000 2.103 17 K HA 0.167 4.487 4.320 0.000 0.000 0.204 17 K C 2.528 179.104 176.600 -0.041 0.000 1.052 17 K CA 0.901 57.176 56.287 -0.019 0.000 0.945 17 K CB -0.370 32.129 32.500 -0.002 0.000 0.722 17 K HN 0.300 nan 8.250 nan 0.000 0.443 18 M N -0.362 119.219 119.600 -0.033 0.000 2.086 18 M HA -0.171 4.309 4.480 0.000 0.000 0.261 18 M C 1.985 178.251 176.300 -0.057 0.000 1.067 18 M CA 1.406 56.683 55.300 -0.038 0.000 1.116 18 M CB -0.263 32.323 32.600 -0.024 0.000 1.348 18 M HN -0.059 nan 8.290 nan 0.000 0.407 19 V N 0.547 120.429 119.914 -0.053 0.000 2.287 19 V HA -0.295 3.825 4.120 0.000 0.000 0.248 19 V C 2.637 178.666 176.094 -0.109 0.000 1.053 19 V CA 2.147 64.411 62.300 -0.060 0.000 1.027 19 V CB -1.290 30.508 31.823 -0.043 0.000 0.646 19 V HN 0.532 nan 8.190 nan 0.000 0.447 20 A N -0.822 121.915 122.820 -0.139 0.000 1.877 20 A HA -0.218 4.102 4.320 0.000 0.000 0.216 20 A C 2.200 179.465 177.584 -0.533 0.000 1.186 20 A CA 1.598 53.473 52.037 -0.270 0.000 0.620 20 A CB -0.455 18.442 19.000 -0.172 0.000 0.822 20 A HN 0.540 nan 8.150 nan 0.000 0.443 21 Q N -0.544 119.067 119.800 -0.316 0.000 2.046 21 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 21 Q C 2.260 178.163 176.000 -0.162 0.000 0.975 21 Q CA 1.564 57.219 55.803 -0.246 0.000 0.836 21 Q CB -1.126 27.569 28.738 -0.071 0.000 0.896 21 Q HN 0.639 nan 8.270 nan 0.000 0.428 22 G N 0.754 109.489 108.800 -0.107 0.000 2.469 22 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 22 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 22 G C 1.509 176.381 174.900 -0.047 0.000 1.136 22 G CA 1.073 46.144 45.100 -0.049 0.000 0.759 22 G HN 0.491 nan 8.290 nan 0.000 0.562 23 G N 0.027 108.756 108.800 -0.118 0.000 2.418 23 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 23 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 23 G C 1.623 176.537 174.900 0.024 0.000 1.158 23 G CA 1.192 46.248 45.100 -0.073 0.000 0.771 23 G HN 0.493 nan 8.290 nan 0.000 0.545 24 H N 0.900 119.988 119.070 0.030 0.000 2.357 24 H HA 0.090 4.646 4.556 -0.000 0.000 0.301 24 H C 2.891 178.242 175.328 0.039 0.000 1.082 24 H CA 1.003 57.070 56.048 0.032 0.000 1.342 24 H CB -0.825 28.948 29.762 0.018 0.000 1.389 24 H HN 0.381 nan 8.280 nan 0.000 0.511 25 A N 0.965 123.871 122.820 0.144 0.000 1.933 25 A HA -0.092 4.228 4.320 0.000 0.000 0.218 25 A C 2.653 180.295 177.584 0.097 0.000 1.175 25 A CA 1.161 53.258 52.037 0.100 0.000 0.628 25 A CB -0.746 18.293 19.000 0.066 0.000 0.814 25 A HN 0.290 nan 8.150 nan 0.000 0.444 26 I N -0.107 120.519 120.570 0.093 0.000 2.163 26 I HA -0.225 3.945 4.170 0.000 0.000 0.240 26 I C 2.254 178.461 176.117 0.150 0.000 1.081 26 I CA 0.884 62.245 61.300 0.101 0.000 1.353 26 I CB -0.280 37.774 38.000 0.090 0.000 1.054 26 I HN 0.241 nan 8.210 nan 0.000 0.407 27 I N 0.674 121.340 120.570 0.161 0.000 2.118 27 I HA -0.287 3.883 4.170 0.000 0.000 0.241 27 I C 2.631 178.876 176.117 0.213 0.000 1.070 27 I CA 1.748 63.177 61.300 0.215 0.000 1.327 27 I CB -1.275 36.831 38.000 0.176 0.000 1.034 27 I HN 0.321 nan 8.210 nan 0.000 0.405 28 E N 0.745 121.032 120.200 0.145 0.000 2.077 28 E HA -0.152 4.198 4.350 0.000 0.000 0.193 28 E C 2.295 178.948 176.600 0.088 0.000 0.989 28 E CA 1.477 57.938 56.400 0.101 0.000 0.800 28 E CB -0.249 29.501 29.700 0.083 0.000 0.746 28 E HN 0.496 nan 8.360 nan 0.000 0.452 29 A N 0.773 123.650 122.820 0.095 0.000 1.930 29 A HA -0.148 4.172 4.320 0.000 0.000 0.217 29 A C 2.058 179.670 177.584 0.047 0.000 1.175 29 A CA 1.036 53.104 52.037 0.051 0.000 0.627 29 A CB -0.719 18.296 19.000 0.026 0.000 0.815 29 A HN 0.260 nan 8.150 nan 0.000 0.443 30 F N 0.971 120.885 119.950 -0.060 0.000 2.095 30 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 30 F C 1.874 177.660 175.800 -0.023 0.000 1.104 30 F CA 1.676 59.639 58.000 -0.061 0.000 1.232 30 F CB -0.489 38.530 39.000 0.031 0.000 0.987 30 F HN 0.143 nan 8.300 nan 0.000 0.475 31 L N -0.168 120.997 121.223 -0.097 0.000 2.083 31 L HA -0.209 4.131 4.340 0.000 0.000 0.209 31 L C 2.159 178.932 176.870 -0.162 0.000 1.083 31 L CA 1.774 56.499 54.840 -0.192 0.000 0.752 31 L CB -0.858 41.176 42.059 -0.041 0.000 0.899 31 L HN 0.154 nan 8.230 nan 0.000 0.433 32 D N 0.036 120.382 120.400 -0.091 0.000 2.149 32 D HA -0.123 4.517 4.640 0.000 0.000 0.201 32 D C 2.126 178.363 176.300 -0.106 0.000 0.972 32 D CA 1.215 55.171 54.000 -0.073 0.000 0.835 32 D CB 0.219 41.001 40.800 -0.031 0.000 0.966 32 D HN 0.228 nan 8.370 nan 0.000 0.476 33 A N 0.146 122.883 122.820 -0.138 0.000 1.968 33 A HA -0.074 4.246 4.320 0.000 0.000 0.217 33 A C 2.071 179.555 177.584 -0.167 0.000 1.169 33 A CA 1.065 53.017 52.037 -0.143 0.000 0.638 33 A CB -0.468 18.441 19.000 -0.152 0.000 0.812 33 A HN 0.174 nan 8.150 nan 0.000 0.446 34 K N -0.629 119.611 120.400 -0.267 0.000 2.442 34 K HA -0.039 4.281 4.320 0.000 0.000 0.198 34 K C 1.925 178.432 176.600 -0.154 0.000 1.042 34 K CA 0.877 57.005 56.287 -0.264 0.000 0.958 34 K CB -0.039 32.201 32.500 -0.434 0.000 0.766 34 K HN 0.456 nan 8.250 nan 0.000 0.474 35 R N -0.748 119.676 120.500 -0.126 0.000 2.167 35 R HA 0.110 4.450 4.340 0.000 0.000 0.201 35 R C 1.872 178.133 176.300 -0.065 0.000 1.024 35 R CA 0.355 56.405 56.100 -0.083 0.000 1.053 35 R CB 0.212 30.470 30.300 -0.071 0.000 0.987 35 R HN -0.023 nan 8.270 nan 0.000 0.493 36 K N 0.183 120.541 120.400 -0.070 0.000 2.217 36 K HA -0.012 4.308 4.320 0.000 0.000 0.202 36 K C 0.123 176.693 176.600 -0.049 0.000 1.051 36 K CA 0.747 57.000 56.287 -0.056 0.000 0.952 36 K CB 0.124 32.588 32.500 -0.060 0.000 0.736 36 K HN -0.052 nan 8.250 nan 0.000 0.453 37 N N -0.925 117.741 118.700 -0.056 0.000 3.560 37 N HA 0.027 4.767 4.740 0.000 0.000 0.183 37 N C -2.722 172.767 175.510 -0.034 0.000 1.495 37 N CA -0.785 52.242 53.050 -0.038 0.000 0.793 37 N CB 0.898 39.366 38.487 -0.031 0.000 1.681 37 N HN -0.222 nan 8.380 nan 0.000 0.667 38 P HA -0.080 nan 4.420 nan 0.000 0.236 38 P C 0.971 178.285 177.300 0.023 0.000 1.172 38 P CA 0.448 63.536 63.100 -0.021 0.000 0.759 38 P CB 0.385 32.068 31.700 -0.028 0.000 0.843 39 R N 0.768 121.280 120.500 0.020 0.000 2.057 39 R HA 0.046 4.386 4.340 0.000 0.000 0.224 39 R C 2.161 178.496 176.300 0.060 0.000 1.136 39 R CA 1.280 57.401 56.100 0.035 0.000 0.968 39 R CB -0.756 29.557 30.300 0.021 0.000 0.863 39 R HN 0.035 nan 8.270 nan 0.000 0.433 40 A N 0.671 123.520 122.820 0.049 0.000 2.015 40 A HA -0.024 4.296 4.320 0.000 0.000 0.219 40 A C 2.175 179.844 177.584 0.142 0.000 1.163 40 A CA 1.114 53.194 52.037 0.072 0.000 0.646 40 A CB -0.308 18.707 19.000 0.025 0.000 0.806 40 A HN 0.233 nan 8.150 nan 0.000 0.448 41 V N 0.595 120.590 119.914 0.135 0.000 2.229 41 V HA -0.243 3.877 4.120 0.000 0.000 0.243 41 V C 2.213 178.517 176.094 0.350 0.000 1.042 41 V CA 2.288 64.751 62.300 0.271 0.000 1.000 41 V CB -0.808 31.131 31.823 0.193 0.000 0.637 41 V HN 0.492 nan 8.190 nan 0.000 0.446 42 D N -0.359 120.174 120.400 0.221 0.000 2.149 42 D HA -0.247 4.393 4.640 0.000 0.000 0.194 42 D C 2.144 178.539 176.300 0.159 0.000 1.001 42 D CA 1.842 55.947 54.000 0.175 0.000 0.849 42 D CB -0.207 40.658 40.800 0.109 0.000 0.939 42 D HN 0.639 nan 8.370 nan 0.000 0.449 43 E N -0.801 119.496 120.200 0.161 0.000 2.106 43 E HA -0.161 4.189 4.350 0.000 0.000 0.192 43 E C 2.029 178.742 176.600 0.189 0.000 0.984 43 E CA 0.626 57.109 56.400 0.139 0.000 0.806 43 E CB -0.135 29.637 29.700 0.120 0.000 0.750 43 E HN 0.327 nan 8.360 nan 0.000 0.458 44 W N 1.411 122.738 121.300 0.046 0.000 2.355 44 W HA -0.181 4.479 4.660 0.000 0.000 0.309 44 W C 1.715 178.253 176.519 0.032 0.000 1.206 44 W CA 1.526 58.897 57.345 0.043 0.000 1.284 44 W CB -0.550 28.949 29.460 0.066 0.000 1.145 44 W HN 0.044 nan 8.180 nan 0.000 0.502 45 L N 0.948 122.218 121.223 0.078 0.000 1.955 45 L HA -0.281 4.059 4.340 0.000 0.000 0.213 45 L C 2.846 179.628 176.870 -0.147 0.000 1.072 45 L CA 2.462 57.207 54.840 -0.157 0.000 0.755 45 L CB -1.252 40.829 42.059 0.037 0.000 0.888 45 L HN 0.079 nan 8.230 nan 0.000 0.432 46 R N 0.461 120.938 120.500 -0.039 0.000 2.200 46 R HA -0.165 4.175 4.340 0.000 0.000 0.234 46 R C 1.334 177.597 176.300 -0.062 0.000 1.127 46 R CA 1.457 57.533 56.100 -0.041 0.000 0.989 46 R CB -0.494 29.806 30.300 -0.001 0.000 0.869 46 R HN 0.449 nan 8.270 nan 0.000 0.459 47 E N 0.257 120.414 120.200 -0.072 0.000 2.437 47 E HA 0.109 4.459 4.350 0.000 0.000 0.189 47 E C 0.266 176.782 176.600 -0.139 0.000 1.054 47 E CA 0.252 56.610 56.400 -0.071 0.000 0.874 47 E CB 0.729 30.419 29.700 -0.016 0.000 1.011 47 E HN 0.670 nan 8.360 nan 0.000 0.474 48 G N 2.495 111.160 108.800 -0.224 0.000 2.134 48 G HA2 -0.350 3.611 3.960 0.000 0.000 0.209 48 G HA3 -0.350 3.611 3.960 0.000 0.000 0.209 48 G C 0.163 174.778 174.900 -0.475 0.000 0.993 48 G CA -0.035 44.900 45.100 -0.275 0.000 0.669 48 G HN 0.421 nan 8.290 nan 0.000 0.519 49 Q N -0.864 118.407 119.800 -0.881 0.000 2.398 49 Q HA -0.289 4.051 4.340 0.000 0.000 0.367 49 Q C 0.334 175.844 176.000 -0.817 0.000 1.337 49 Q CA 1.679 56.346 55.803 -1.893 0.000 1.130 49 Q CB -1.305 26.152 28.738 -2.134 0.000 1.320 49 Q HN 0.856 nan 8.270 nan 0.000 0.352 50 K N 1.670 121.894 120.400 -0.293 0.000 2.489 50 K HA 0.059 4.379 4.320 0.000 0.000 0.278 50 K C -0.663 176.117 176.600 0.299 0.000 1.000 50 K CA 0.397 56.713 56.287 0.049 0.000 1.012 50 K CB 0.613 33.169 32.500 0.093 0.000 0.903 50 K HN 0.390 nan 8.250 nan 0.000 0.485 51 K N 3.001 123.505 120.400 0.174 0.000 2.507 51 K HA 0.341 4.661 4.320 0.000 0.000 0.251 51 K C -1.512 175.148 176.600 0.100 0.000 0.943 51 K CA -0.971 55.429 56.287 0.188 0.000 0.794 51 K CB 2.319 34.922 32.500 0.171 0.000 1.188 51 K HN 0.228 nan 8.250 nan 0.000 0.428 52 V N 2.784 122.749 119.914 0.084 0.000 2.495 52 V HA 0.363 4.483 4.120 0.000 0.000 0.298 52 V C -0.441 175.673 176.094 0.033 0.000 1.031 52 V CA -0.961 61.367 62.300 0.047 0.000 0.871 52 V CB 1.865 33.711 31.823 0.039 0.000 0.988 52 V HN 0.465 nan 8.190 nan 0.000 0.432 53 V N 5.866 125.792 119.914 0.020 0.000 2.334 53 V HA 0.544 4.664 4.120 0.000 0.000 0.281 53 V C 0.110 176.203 176.094 -0.002 0.000 1.016 53 V CA -0.373 61.933 62.300 0.010 0.000 0.832 53 V CB 1.385 33.214 31.823 0.009 0.000 0.999 53 V HN 0.762 nan 8.190 nan 0.000 0.439 54 V N 2.879 122.786 119.914 -0.010 0.000 3.284 54 V HA 0.842 4.962 4.120 0.000 0.000 0.309 54 V C -0.467 175.613 176.094 -0.025 0.000 1.190 54 V CA -0.970 61.314 62.300 -0.026 0.000 1.038 54 V CB 2.028 33.821 31.823 -0.050 0.000 1.198 54 V HN 0.911 nan 8.190 nan 0.000 0.465 55 K N 0.268 120.648 120.400 -0.034 0.000 2.480 55 K HA 0.898 5.218 4.320 0.000 0.000 0.258 55 K C -1.222 175.360 176.600 -0.029 0.000 0.990 55 K CA -0.694 55.578 56.287 -0.024 0.000 0.857 55 K CB 2.347 34.837 32.500 -0.016 0.000 1.384 55 K HN 1.148 nan 8.250 nan 0.000 0.446 56 V N -1.981 117.925 119.914 -0.013 0.000 3.141 56 V HA 0.515 4.635 4.120 0.000 0.000 0.312 56 V C -0.724 175.372 176.094 0.003 0.000 1.157 56 V CA -1.026 61.272 62.300 -0.003 0.000 1.041 56 V CB 1.970 33.798 31.823 0.008 0.000 1.071 56 V HN 0.945 nan 8.190 nan 0.000 0.441 57 N N 1.213 119.919 118.700 0.010 0.000 2.351 57 N HA 0.328 5.068 4.740 0.000 0.000 0.254 57 N C -0.204 175.312 175.510 0.010 0.000 1.241 57 N CA 0.591 53.646 53.050 0.009 0.000 0.883 57 N CB 1.058 39.551 38.487 0.010 0.000 1.202 57 N HN 1.045 nan 8.380 nan 0.000 0.512 58 S N -1.825 113.882 115.700 0.011 0.000 2.586 58 S HA 0.155 4.625 4.470 0.000 0.000 0.277 58 S C 0.487 175.093 174.600 0.010 0.000 1.131 58 S CA -0.765 57.441 58.200 0.010 0.000 0.848 58 S CB 2.047 65.254 63.200 0.013 0.000 1.091 58 S HN 0.043 nan 8.310 nan 0.000 0.453 59 E N 1.462 121.665 120.200 0.005 0.000 2.085 59 E HA -0.206 4.144 4.350 0.000 0.000 0.194 59 E C 1.790 178.395 176.600 0.009 0.000 0.994 59 E CA 1.564 57.965 56.400 0.001 0.000 0.801 59 E CB -0.168 29.529 29.700 -0.005 0.000 0.743 59 E HN 0.646 nan 8.360 nan 0.000 0.453 60 K N 0.566 120.973 120.400 0.013 0.000 2.063 60 K HA -0.248 4.072 4.320 0.000 0.000 0.208 60 K C 2.127 178.746 176.600 0.032 0.000 1.048 60 K CA 1.771 58.071 56.287 0.021 0.000 0.928 60 K CB -0.077 32.434 32.500 0.018 0.000 0.713 60 K HN 0.160 nan 8.250 nan 0.000 0.442 61 E N 0.338 120.558 120.200 0.033 0.000 2.077 61 E HA -0.194 4.156 4.350 0.000 0.000 0.193 61 E C 2.096 178.729 176.600 0.054 0.000 0.989 61 E CA 0.957 57.386 56.400 0.048 0.000 0.800 61 E CB -0.042 29.685 29.700 0.044 0.000 0.746 61 E HN 0.212 nan 8.360 nan 0.000 0.452 62 L N 1.140 122.387 121.223 0.040 0.000 2.012 62 L HA -0.188 4.152 4.340 0.000 0.000 0.210 62 L C 2.129 179.043 176.870 0.073 0.000 1.073 62 L CA 1.510 56.377 54.840 0.044 0.000 0.748 62 L CB -0.326 41.743 42.059 0.016 0.000 0.891 62 L HN 0.148 nan 8.230 nan 0.000 0.431 63 I N -0.472 120.133 120.570 0.057 0.000 2.163 63 I HA -0.312 3.858 4.170 0.000 0.000 0.243 63 I C 1.999 178.196 176.117 0.134 0.000 1.085 63 I CA 1.483 62.834 61.300 0.086 0.000 1.347 63 I CB -0.499 37.529 38.000 0.047 0.000 1.044 63 I HN 0.302 nan 8.210 nan 0.000 0.408 64 D N 0.707 121.162 120.400 0.092 0.000 2.144 64 D HA -0.156 4.484 4.640 0.000 0.000 0.199 64 D C 2.178 178.534 176.300 0.093 0.000 0.984 64 D CA 1.134 55.183 54.000 0.082 0.000 0.834 64 D CB -0.113 40.725 40.800 0.063 0.000 0.955 64 D HN 0.181 nan 8.370 nan 0.000 0.465 65 I N 0.113 120.749 120.570 0.110 0.000 2.226 65 I HA -0.259 3.911 4.170 0.000 0.000 0.245 65 I C 2.240 178.422 176.117 0.108 0.000 1.100 65 I CA 1.009 62.373 61.300 0.107 0.000 1.374 65 I CB -1.062 36.996 38.000 0.098 0.000 1.057 65 I HN 0.087 nan 8.210 nan 0.000 0.413 66 Y N 2.331 122.641 120.300 0.016 0.000 2.145 66 Y HA -0.251 4.299 4.550 -0.000 0.000 0.286 66 Y C 2.494 178.398 175.900 0.006 0.000 1.145 66 Y CA 1.813 59.918 58.100 0.008 0.000 1.148 66 Y CB -0.337 38.126 38.460 0.006 0.000 0.981 66 Y HN 0.183 nan 8.280 nan 0.000 0.507 67 N N 0.609 119.355 118.700 0.076 0.000 2.069 67 N HA -0.180 4.560 4.740 0.000 0.000 0.191 67 N C 1.662 177.119 175.510 -0.089 0.000 1.031 67 N CA 1.862 54.899 53.050 -0.021 0.000 0.852 67 N CB -0.298 38.225 38.487 0.059 0.000 1.018 67 N HN 0.443 nan 8.380 nan 0.000 0.423 68 K N 0.519 120.893 120.400 -0.044 0.000 2.147 68 K HA 0.025 4.345 4.320 0.000 0.000 0.205 68 K C 2.034 178.586 176.600 -0.079 0.000 1.049 68 K CA 1.104 57.364 56.287 -0.044 0.000 0.936 68 K CB -0.069 32.427 32.500 -0.008 0.000 0.722 68 K HN 0.128 nan 8.250 nan 0.000 0.446 69 A N 1.618 124.368 122.820 -0.117 0.000 1.898 69 A HA -0.129 4.191 4.320 0.000 0.000 0.216 69 A C 2.076 179.543 177.584 -0.194 0.000 1.181 69 A CA 1.056 53.009 52.037 -0.140 0.000 0.620 69 A CB -0.239 18.671 19.000 -0.150 0.000 0.819 69 A HN 0.072 nan 8.150 nan 0.000 0.442 70 R N 0.609 120.923 120.500 -0.309 0.000 2.082 70 R HA -0.135 4.205 4.340 0.000 0.000 0.234 70 R C 2.740 178.947 176.300 -0.155 0.000 1.136 70 R CA 1.961 57.887 56.100 -0.290 0.000 0.935 70 R CB -1.272 28.801 30.300 -0.379 0.000 0.842 70 R HN 0.727 nan 8.270 nan 0.000 0.430 71 S N 0.473 116.101 115.700 -0.121 0.000 2.383 71 S HA -0.200 4.270 4.470 0.000 0.000 0.229 71 S C 1.823 176.385 174.600 -0.063 0.000 1.030 71 S CA 1.594 59.750 58.200 -0.074 0.000 1.002 71 S CB -0.283 62.884 63.200 -0.054 0.000 0.829 71 S HN 0.459 nan 8.310 nan 0.000 0.467 72 E N 1.202 121.362 120.200 -0.067 0.000 2.516 72 E HA 0.166 4.516 4.350 0.000 0.000 0.199 72 E C 1.283 177.850 176.600 -0.055 0.000 1.069 72 E CA 0.421 56.790 56.400 -0.052 0.000 0.876 72 E CB -0.693 28.979 29.700 -0.047 0.000 0.843 72 E HN 0.766 nan 8.360 nan 0.000 0.530 73 G N 0.507 109.266 108.800 -0.068 0.000 2.176 73 G HA2 -0.285 3.675 3.960 0.000 0.000 0.253 73 G HA3 -0.285 3.675 3.960 0.000 0.000 0.253 73 G C 0.172 175.029 174.900 -0.071 0.000 0.979 73 G CA 0.282 45.344 45.100 -0.064 0.000 0.641 73 G HN 0.219 nan 8.290 nan 0.000 0.530 74 L N 1.612 122.786 121.223 -0.082 0.000 2.461 74 L HA 0.367 4.707 4.340 0.000 0.000 0.272 74 L C -1.671 175.141 176.870 -0.096 0.000 1.197 74 L CA -1.760 53.030 54.840 -0.084 0.000 0.836 74 L CB 0.527 42.537 42.059 -0.082 0.000 1.105 74 L HN -0.065 nan 8.230 nan 0.000 0.477 75 P HA 0.167 nan 4.420 nan 0.000 0.275 75 P C -1.012 176.243 177.300 -0.074 0.000 1.227 75 P CA -0.406 62.644 63.100 -0.083 0.000 0.781 75 P CB 0.712 32.354 31.700 -0.096 0.000 0.906 76 C N -0.070 119.205 119.300 -0.041 0.000 3.249 76 C HA 0.899 5.359 4.460 0.000 0.000 0.350 76 C C -0.943 174.136 174.990 0.148 0.000 1.431 76 C CA -0.639 58.390 59.018 0.018 0.000 1.209 76 C CB 1.247 28.951 27.740 -0.059 0.000 1.546 76 C HN 0.679 nan 8.230 nan 0.000 0.450 77 S N -0.065 115.805 115.700 0.282 0.000 2.588 77 S HA 0.814 5.284 4.470 0.000 0.000 0.269 77 S C -1.541 173.173 174.600 0.189 0.000 1.157 77 S CA -0.504 57.866 58.200 0.282 0.000 0.824 77 S CB 1.479 64.756 63.200 0.128 0.000 1.126 77 S HN 1.965 nan 8.310 nan 0.000 0.464 78 I N 1.549 122.055 120.570 -0.106 0.000 2.571 78 I HA 0.521 4.691 4.170 0.000 0.000 0.289 78 I C -1.804 174.219 176.117 -0.157 0.000 1.115 78 I CA -1.135 59.996 61.300 -0.282 0.000 1.045 78 I CB 1.236 38.739 38.000 -0.829 0.000 1.238 78 I HN 0.699 nan 8.210 nan 0.000 0.424 79 I N 6.946 127.472 120.570 -0.073 0.000 2.385 79 I HA 0.447 4.617 4.170 0.000 0.000 0.294 79 I C 0.046 176.144 176.117 -0.032 0.000 0.988 79 I CA -0.440 60.847 61.300 -0.020 0.000 1.265 79 I CB 1.402 39.438 38.000 0.059 0.000 1.388 79 I HN 0.630 nan 8.210 nan 0.000 0.480 80 R N 3.610 124.092 120.500 -0.030 0.000 2.387 80 R HA 0.417 4.757 4.340 0.000 0.000 0.314 80 R C -1.260 175.032 176.300 -0.014 0.000 0.958 80 R CA -0.526 55.554 56.100 -0.033 0.000 0.846 80 R CB 1.319 31.589 30.300 -0.049 0.000 1.147 80 R HN 0.621 nan 8.270 nan 0.000 0.447 81 D N 3.301 123.694 120.400 -0.011 0.000 2.344 81 D HA 0.449 5.089 4.640 0.000 0.000 0.239 81 D C -0.638 175.637 176.300 -0.041 0.000 1.064 81 D CA -0.264 53.730 54.000 -0.009 0.000 0.829 81 D CB 1.844 42.648 40.800 0.007 0.000 1.129 81 D HN 0.645 nan 8.370 nan 0.000 0.506 82 A N 2.640 125.428 122.820 -0.054 0.000 2.450 82 A HA 0.840 5.160 4.320 0.000 0.000 0.281 82 A C 0.682 178.182 177.584 -0.141 0.000 1.372 82 A CA -0.035 51.956 52.037 -0.076 0.000 0.886 82 A CB 0.301 19.265 19.000 -0.060 0.000 1.462 82 A HN 0.598 nan 8.150 nan 0.000 0.514 83 G N -2.340 106.362 108.800 -0.163 0.000 2.887 83 G HA2 0.570 4.530 3.960 0.000 0.000 0.277 83 G HA3 0.570 4.530 3.960 0.000 0.000 0.277 83 G C -0.501 174.218 174.900 -0.300 0.000 1.346 83 G CA -0.533 44.385 45.100 -0.305 0.000 1.058 83 G HN 0.687 nan 8.290 nan 0.000 0.535 90 G N -0.453 108.320 108.800 -0.045 0.000 2.432 90 G HA2 0.496 4.456 3.960 0.000 0.000 0.239 90 G HA3 0.496 4.456 3.960 0.000 0.000 0.239 90 G C -0.368 174.511 174.900 -0.034 0.000 1.291 90 G CA 0.776 45.850 45.100 -0.043 0.000 0.863 90 G HN 0.753 nan 8.290 nan 0.000 0.560 91 T N 0.680 115.214 114.554 -0.034 0.000 2.827 91 T HA 0.357 4.707 4.350 0.000 0.000 0.328 91 T C -0.781 173.900 174.700 -0.032 0.000 1.598 91 T CA -0.748 61.334 62.100 -0.030 0.000 1.043 91 T CB 0.660 69.514 68.868 -0.023 0.000 1.447 91 T HN 0.452 nan 8.240 nan 0.000 0.491 92 L N 3.762 124.963 121.223 -0.036 0.000 2.315 92 L HA 0.339 4.679 4.340 0.000 0.000 0.283 92 L C 1.947 178.799 176.870 -0.029 0.000 1.089 92 L CA -0.313 54.500 54.840 -0.046 0.000 0.833 92 L CB 1.020 43.038 42.059 -0.067 0.000 1.170 92 L HN 0.969 nan 8.230 nan 0.000 0.442 93 T N -0.532 114.010 114.554 -0.019 0.000 3.031 93 T HA 0.398 4.748 4.350 0.000 0.000 0.254 93 T C 0.606 175.303 174.700 -0.006 0.000 1.060 93 T CA 0.420 62.515 62.100 -0.008 0.000 1.135 93 T CB 0.477 69.346 68.868 0.002 0.000 0.896 93 T HN 0.598 nan 8.240 nan 0.000 0.472 94 A N -0.184 122.633 122.820 -0.005 0.000 2.602 94 A HA 0.763 5.083 4.320 0.000 0.000 0.290 94 A C -1.621 175.968 177.584 0.008 0.000 1.114 94 A CA -0.712 51.327 52.037 0.004 0.000 0.683 94 A CB 1.749 20.754 19.000 0.008 0.000 1.281 94 A HN 0.294 nan 8.150 nan 0.000 0.416 95 V N -0.620 119.313 119.914 0.032 0.000 3.049 95 V HA 0.850 4.970 4.120 0.000 0.000 0.309 95 V C -0.327 175.810 176.094 0.072 0.000 1.148 95 V CA 0.064 62.406 62.300 0.071 0.000 0.990 95 V CB 2.093 33.985 31.823 0.114 0.000 1.039 95 V HN 1.914 nan 8.190 nan 0.000 0.430 96 A N 4.172 127.046 122.820 0.090 0.000 2.398 96 A HA 0.925 5.245 4.320 0.000 0.000 0.301 96 A C -1.334 176.276 177.584 0.044 0.000 1.041 96 A CA -0.405 51.665 52.037 0.055 0.000 0.711 96 A CB 1.260 20.290 19.000 0.050 0.000 1.240 96 A HN 0.694 nan 8.150 nan 0.000 0.420 97 I N 2.059 122.631 120.570 0.004 0.000 2.465 97 I HA 0.677 4.847 4.170 0.000 0.000 0.291 97 I C 0.723 176.790 176.117 -0.083 0.000 1.014 97 I CA 0.301 61.584 61.300 -0.029 0.000 1.093 97 I CB 1.964 39.952 38.000 -0.021 0.000 1.267 97 I HN 1.277 nan 8.210 nan 0.000 0.431 98 G N 7.048 115.777 108.800 -0.119 0.000 2.466 98 G HA2 -0.089 3.871 3.960 0.000 0.000 0.316 98 G HA3 -0.089 3.871 3.960 0.000 0.000 0.316 98 G C -3.138 171.576 174.900 -0.309 0.000 1.270 98 G CA -1.059 43.918 45.100 -0.204 0.000 0.982 98 G HN 0.436 nan 8.290 nan 0.000 0.506 99 P HA 0.469 nan 4.420 nan 0.000 0.272 99 P C -0.446 176.686 177.300 -0.280 0.000 1.223 99 P CA 0.661 63.380 63.100 -0.636 0.000 0.784 99 P CB 1.710 32.642 31.700 -1.281 0.000 0.923 100 E N 0.582 120.682 120.200 -0.167 0.000 2.432 100 E HA 0.194 4.544 4.350 0.000 0.000 0.279 100 E C -0.788 175.802 176.600 -0.016 0.000 1.099 100 E CA -0.802 55.556 56.400 -0.070 0.000 0.859 100 E CB 1.423 31.083 29.700 -0.068 0.000 1.402 100 E HN 0.324 nan 8.360 nan 0.000 0.451 101 K N 1.092 121.494 120.400 0.003 0.000 2.489 101 K HA -0.003 4.317 4.320 0.000 0.000 0.278 101 K C 0.299 176.912 176.600 0.020 0.000 1.000 101 K CA 0.205 56.506 56.287 0.022 0.000 1.012 101 K CB 0.294 32.804 32.500 0.017 0.000 0.903 101 K HN 0.300 nan 8.250 nan 0.000 0.485 102 D N 2.868 123.289 120.400 0.035 0.000 2.126 102 D HA -0.210 4.430 4.640 0.000 0.000 0.190 102 D C 1.363 177.676 176.300 0.022 0.000 1.001 102 D CA 1.702 55.721 54.000 0.033 0.000 0.841 102 D CB 0.092 40.916 40.800 0.039 0.000 0.949 102 D HN 0.534 nan 8.370 nan 0.000 0.446 103 E N 0.593 120.804 120.200 0.019 0.000 2.070 103 E HA -0.174 4.176 4.350 0.000 0.000 0.197 103 E C 1.934 178.540 176.600 0.010 0.000 1.004 103 E CA 1.105 57.513 56.400 0.015 0.000 0.805 103 E CB -0.090 29.617 29.700 0.013 0.000 0.744 103 E HN 0.265 nan 8.360 nan 0.000 0.451 104 K N -0.014 120.389 120.400 0.004 0.000 2.097 104 K HA -0.094 4.226 4.320 0.000 0.000 0.206 104 K C 2.126 178.723 176.600 -0.005 0.000 1.049 104 K CA 1.242 57.526 56.287 -0.004 0.000 0.933 104 K CB -0.165 32.328 32.500 -0.012 0.000 0.717 104 K HN 0.208 nan 8.250 nan 0.000 0.442 105 I N 0.863 121.431 120.570 -0.003 0.000 2.584 105 I HA -0.172 3.998 4.170 0.000 0.000 0.255 105 I C 1.447 177.572 176.117 0.013 0.000 1.145 105 I CA 0.735 62.033 61.300 -0.003 0.000 1.462 105 I CB -0.225 37.770 38.000 -0.009 0.000 1.102 105 I HN 0.043 nan 8.210 nan 0.000 0.433 106 D N 1.676 122.087 120.400 0.020 0.000 2.263 106 D HA -0.145 4.495 4.640 0.000 0.000 0.208 106 D C 2.040 178.368 176.300 0.047 0.000 0.971 106 D CA 1.008 55.027 54.000 0.031 0.000 0.867 106 D CB -0.051 40.767 40.800 0.029 0.000 0.929 106 D HN 0.382 nan 8.370 nan 0.000 0.492 107 K N 0.007 120.427 120.400 0.035 0.000 2.057 107 K HA -0.102 4.218 4.320 0.000 0.000 0.206 107 K C 1.979 178.614 176.600 0.058 0.000 1.050 107 K CA 0.740 57.048 56.287 0.036 0.000 0.935 107 K CB 0.112 32.620 32.500 0.014 0.000 0.715 107 K HN 0.107 nan 8.250 nan 0.000 0.439 108 I N 0.568 121.171 120.570 0.055 0.000 2.400 108 I HA -0.158 4.012 4.170 0.000 0.000 0.248 108 I C 2.268 178.475 176.117 0.150 0.000 1.109 108 I CA 1.391 62.738 61.300 0.078 0.000 1.425 108 I CB -0.347 37.674 38.000 0.034 0.000 1.094 108 I HN 0.206 nan 8.210 nan 0.000 0.425 109 T N -3.128 111.479 114.554 0.087 0.000 3.044 109 T HA 0.256 4.606 4.350 0.000 0.000 0.260 109 T C 1.891 176.575 174.700 -0.027 0.000 1.019 109 T CA 0.297 62.401 62.100 0.006 0.000 0.921 109 T CB -0.209 68.644 68.868 -0.025 0.000 1.053 109 T HN 0.248 nan 8.240 nan 0.000 0.533 110 G N 2.412 111.257 108.800 0.075 0.000 2.475 110 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 110 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 110 G C 1.579 176.516 174.900 0.062 0.000 1.125 110 G CA 1.222 46.358 45.100 0.061 0.000 0.755 110 G HN 0.808 nan 8.290 nan 0.000 0.565 111 H N -0.226 118.849 119.070 0.008 0.000 2.512 111 H HA 0.201 4.757 4.556 0.000 0.000 0.279 111 H C 1.103 176.436 175.328 0.009 0.000 0.999 111 H CA -0.208 55.844 56.048 0.008 0.000 1.283 111 H CB -0.635 29.131 29.762 0.007 0.000 1.421 111 H HN 0.193 nan 8.280 nan 0.000 0.554 112 L N 2.173 123.033 121.223 -0.603 0.000 2.483 112 L HA 0.084 4.424 4.340 0.000 0.000 0.276 112 L C 0.477 177.257 176.870 -0.151 0.000 1.213 112 L CA 0.087 54.693 54.840 -0.390 0.000 0.843 112 L CB 0.545 42.386 42.059 -0.364 0.000 1.107 112 L HN 0.084 nan 8.230 nan 0.000 0.487 113 K N 2.383 122.728 120.400 -0.091 0.000 2.126 113 K HA 0.453 4.773 4.320 0.000 0.000 0.257 113 K C -0.538 176.039 176.600 -0.039 0.000 1.007 113 K CA -0.650 55.610 56.287 -0.044 0.000 0.928 113 K CB 0.819 33.304 32.500 -0.024 0.000 1.013 113 K HN 0.354 nan 8.250 nan 0.000 0.473 114 L N 2.581 123.790 121.223 -0.023 0.000 2.439 114 L HA 0.100 4.440 4.340 0.000 0.000 0.269 114 L C 0.478 177.339 176.870 -0.014 0.000 1.179 114 L CA -0.529 54.301 54.840 -0.017 0.000 0.828 114 L CB 0.061 42.115 42.059 -0.009 0.000 1.106 114 L HN 0.472 nan 8.230 nan 0.000 0.467 115 L N 0.000 121.216 121.223 -0.012 0.000 2.949 115 L HA 0.000 4.340 4.340 0.000 0.000 0.249 115 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 115 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502