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 1b2u_1_C DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITASEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.026 176.094 -0.113 0.000 1.182 3 V CA 0.000 62.223 62.300 -0.128 0.000 1.235 3 V CB 0.000 31.751 31.823 -0.121 0.000 1.184 4 I N 4.503 124.989 120.570 -0.140 0.000 2.256 4 I HA 0.450 4.619 4.170 -0.002 0.000 0.294 4 I C 0.241 176.303 176.117 -0.091 0.000 1.127 4 I CA 0.310 61.554 61.300 -0.094 0.000 1.247 4 I CB 0.351 38.282 38.000 -0.116 0.000 1.460 4 I HN 0.752 nan 8.210 nan 0.000 0.511 5 N N 3.469 122.129 118.700 -0.066 0.000 2.387 5 N HA 0.043 4.782 4.740 -0.002 0.000 0.259 5 N C -0.167 175.305 175.510 -0.063 0.000 1.369 5 N CA -0.415 52.615 53.050 -0.034 0.000 0.867 5 N CB 0.341 38.768 38.487 -0.101 0.000 1.341 5 N HN 0.450 nan 8.380 nan 0.000 0.495 6 T N -3.734 110.786 114.554 -0.056 0.000 2.950 6 T HA 0.499 4.848 4.350 -0.002 0.000 0.288 6 T C 0.881 175.537 174.700 -0.075 0.000 1.035 6 T CA -0.619 61.414 62.100 -0.111 0.000 1.028 6 T CB 0.678 69.530 68.868 -0.027 0.000 1.109 6 T HN -0.161 nan 8.240 nan 0.000 0.514 7 F N 0.854 120.844 119.950 0.067 0.000 2.043 7 F HA -0.035 4.491 4.527 -0.002 0.000 0.297 7 F C 2.424 178.265 175.800 0.069 0.000 1.121 7 F CA 1.983 60.024 58.000 0.069 0.000 1.199 7 F CB -0.747 38.286 39.000 0.056 0.000 0.968 7 F HN 0.687 nan 8.300 nan 0.000 0.478 8 D N -0.413 120.130 120.400 0.239 0.000 2.117 8 D HA -0.099 4.540 4.640 -0.002 0.000 0.197 8 D C 2.453 178.835 176.300 0.136 0.000 0.987 8 D CA 1.505 55.602 54.000 0.161 0.000 0.829 8 D CB -0.664 40.208 40.800 0.119 0.000 0.961 8 D HN 0.221 nan 8.370 nan 0.000 0.460 9 G N -0.201 108.670 108.800 0.119 0.000 2.394 9 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.214 9 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.214 9 G C 1.825 176.815 174.900 0.151 0.000 1.176 9 G CA 0.923 46.094 45.100 0.119 0.000 0.786 9 G HN 0.283 nan 8.290 nan 0.000 0.533 10 V N 1.698 121.688 119.914 0.126 0.000 2.358 10 V HA -0.102 4.017 4.120 -0.002 0.000 0.246 10 V C 3.331 179.519 176.094 0.156 0.000 1.047 10 V CA 1.901 64.278 62.300 0.129 0.000 1.035 10 V CB -0.881 31.004 31.823 0.103 0.000 0.658 10 V HN 0.465 nan 8.190 nan 0.000 0.452 11 A N 0.400 123.323 122.820 0.173 0.000 1.883 11 A HA -0.348 3.971 4.320 -0.002 0.000 0.217 11 A C 2.057 179.736 177.584 0.158 0.000 1.186 11 A CA 2.421 54.560 52.037 0.171 0.000 0.624 11 A CB -0.805 18.297 19.000 0.170 0.000 0.822 11 A HN 0.640 nan 8.150 nan 0.000 0.444 12 D N -2.408 118.086 120.400 0.156 0.000 2.117 12 D HA -0.215 4.424 4.640 -0.002 0.000 0.197 12 D C 1.748 178.154 176.300 0.176 0.000 0.987 12 D CA 1.479 55.559 54.000 0.134 0.000 0.829 12 D CB -0.226 40.645 40.800 0.119 0.000 0.961 12 D HN 0.486 nan 8.370 nan 0.000 0.460 13 Y N 0.526 120.886 120.300 0.101 0.000 2.200 13 Y HA -0.007 4.542 4.550 -0.001 0.000 0.290 13 Y C 1.937 177.911 175.900 0.124 0.000 1.137 13 Y CA 1.165 59.358 58.100 0.155 0.000 1.163 13 Y CB -0.264 38.243 38.460 0.079 0.000 0.988 13 Y HN 0.038 nan 8.280 nan 0.000 0.518 14 L N -0.260 121.130 121.223 0.278 0.000 2.046 14 L HA -0.283 4.056 4.340 -0.002 0.000 0.208 14 L C 2.468 179.366 176.870 0.046 0.000 1.077 14 L CA 1.651 56.561 54.840 0.117 0.000 0.747 14 L CB -0.510 41.580 42.059 0.052 0.000 0.896 14 L HN 0.264 nan 8.230 nan 0.000 0.432 15 Q N -1.183 118.672 119.800 0.092 0.000 2.224 15 Q HA -0.141 4.198 4.340 -0.002 0.000 0.203 15 Q C 1.982 177.944 176.000 -0.063 0.000 0.970 15 Q CA 1.689 57.540 55.803 0.080 0.000 0.865 15 Q CB 0.099 28.883 28.738 0.077 0.000 0.922 15 Q HN 0.519 nan 8.270 nan 0.000 0.445 16 T N -0.875 113.588 114.554 -0.152 0.000 2.904 16 T HA -0.036 4.313 4.350 -0.002 0.000 0.243 16 T C 1.097 175.450 174.700 -0.578 0.000 1.024 16 T CA 0.770 62.637 62.100 -0.389 0.000 1.158 16 T CB -0.182 68.432 68.868 -0.423 0.000 0.867 16 T HN 0.253 nan 8.240 nan 0.000 0.429 17 Y N 0.295 120.357 120.300 -0.398 0.000 2.517 17 Y HA 0.239 4.788 4.550 -0.002 0.000 0.281 17 Y C 0.614 176.342 175.900 -0.287 0.000 1.125 17 Y CA -0.068 57.816 58.100 -0.359 0.000 1.283 17 Y CB -0.465 37.755 38.460 -0.400 0.000 1.042 17 Y HN 0.400 nan 8.280 nan 0.000 0.547 18 H N 1.101 119.895 119.070 -0.459 0.000 2.750 18 H HA -0.182 4.373 4.556 -0.001 0.000 0.327 18 H C -0.321 174.755 175.328 -0.421 0.000 1.199 18 H CA 0.612 56.014 56.048 -1.076 0.000 1.149 18 H CB -1.283 27.748 29.762 -1.219 0.000 1.543 18 H HN 0.441 nan 8.280 nan 0.000 0.427 19 K N -1.006 119.397 120.400 0.005 0.000 2.931 19 K HA 0.392 4.711 4.320 -0.002 0.000 0.292 19 K C -1.467 175.223 176.600 0.150 0.000 1.077 19 K CA -1.067 55.332 56.287 0.187 0.000 0.829 19 K CB 1.181 33.806 32.500 0.209 0.000 1.488 19 K HN 0.022 nan 8.250 nan 0.000 0.358 20 L N 1.093 122.357 121.223 0.068 0.000 2.421 20 L HA 0.469 4.808 4.340 -0.002 0.000 0.263 20 L C -2.040 174.764 176.870 -0.110 0.000 1.122 20 L CA -2.094 52.717 54.840 -0.047 0.000 0.804 20 L CB 0.777 42.792 42.059 -0.073 0.000 1.150 20 L HN 0.553 nan 8.230 nan 0.000 0.457 21 P HA 0.007 nan 4.420 nan 0.000 0.270 21 P C -0.374 176.782 177.300 -0.240 0.000 1.227 21 P CA -0.158 62.465 63.100 -0.795 0.000 0.788 21 P CB 0.495 31.769 31.700 -0.710 0.000 0.926 22 D N -0.238 120.028 120.400 -0.225 0.000 2.309 22 D HA -0.127 4.512 4.640 -0.002 0.000 0.212 22 D C 1.276 177.498 176.300 -0.130 0.000 0.968 22 D CA 0.879 54.812 54.000 -0.113 0.000 0.882 22 D CB -0.461 40.281 40.800 -0.096 0.000 0.918 22 D HN 0.450 nan 8.370 nan 0.000 0.503 23 N N -0.242 118.318 118.700 -0.233 0.000 2.449 23 N HA -0.137 4.602 4.740 -0.002 0.000 0.191 23 N C -0.536 174.706 175.510 -0.446 0.000 1.161 23 N CA 0.072 52.927 53.050 -0.326 0.000 0.863 23 N CB -0.052 38.201 38.487 -0.390 0.000 0.980 23 N HN 0.138 nan 8.380 nan 0.000 0.458 24 Y N 1.746 121.984 120.300 -0.102 0.000 2.331 24 Y HA 0.477 5.026 4.550 -0.002 0.000 0.338 24 Y C 0.547 176.414 175.900 -0.055 0.000 0.992 24 Y CA -1.232 56.821 58.100 -0.078 0.000 1.121 24 Y CB 1.308 39.734 38.460 -0.058 0.000 1.184 24 Y HN -0.004 nan 8.280 nan 0.000 0.469 25 I N 0.471 121.093 120.570 0.085 0.000 2.509 25 I HA 0.644 4.813 4.170 -0.002 0.000 0.293 25 I C 0.194 176.336 176.117 0.042 0.000 1.020 25 I CA -0.964 60.361 61.300 0.042 0.000 1.088 25 I CB 1.962 39.952 38.000 -0.016 0.000 1.267 25 I HN 0.581 nan 8.210 nan 0.000 0.430 26 T N 2.323 116.915 114.554 0.064 0.000 2.734 26 T HA 0.313 4.662 4.350 -0.002 0.000 0.314 26 T C 1.304 176.046 174.700 0.070 0.000 1.057 26 T CA 0.198 62.341 62.100 0.073 0.000 1.047 26 T CB 1.292 70.211 68.868 0.085 0.000 0.991 26 T HN 0.867 nan 8.240 nan 0.000 0.540 27 A N 0.797 123.689 122.820 0.121 0.000 1.933 27 A HA 0.016 4.335 4.320 -0.002 0.000 0.218 27 A C 2.751 180.476 177.584 0.235 0.000 1.175 27 A CA 1.936 54.119 52.037 0.244 0.000 0.628 27 A CB -1.438 17.751 19.000 0.316 0.000 0.814 27 A HN 0.862 nan 8.150 nan 0.000 0.444 28 S N -0.341 115.449 115.700 0.150 0.000 2.351 28 S HA -0.221 4.248 4.470 -0.002 0.000 0.220 28 S C 1.925 176.592 174.600 0.112 0.000 1.035 28 S CA 1.913 60.183 58.200 0.117 0.000 1.031 28 S CB -0.338 62.913 63.200 0.084 0.000 0.928 28 S HN 0.712 nan 8.310 nan 0.000 0.433 29 E N 0.874 121.130 120.200 0.093 0.000 2.110 29 E HA -0.082 4.267 4.350 -0.002 0.000 0.193 29 E C 2.302 178.956 176.600 0.089 0.000 0.988 29 E CA 1.039 57.485 56.400 0.076 0.000 0.804 29 E CB -0.284 29.450 29.700 0.056 0.000 0.745 29 E HN 0.556 nan 8.360 nan 0.000 0.458 30 A N 1.237 124.122 122.820 0.108 0.000 1.877 30 A HA -0.264 4.055 4.320 -0.002 0.000 0.216 30 A C 2.102 179.857 177.584 0.284 0.000 1.186 30 A CA 1.497 53.617 52.037 0.137 0.000 0.620 30 A CB -0.464 18.553 19.000 0.029 0.000 0.822 30 A HN 0.159 nan 8.150 nan 0.000 0.443 31 Q N -0.709 119.282 119.800 0.318 0.000 2.124 31 Q HA -0.110 4.229 4.340 -0.002 0.000 0.202 31 Q C 2.348 178.431 176.000 0.140 0.000 0.977 31 Q CA 1.402 57.344 55.803 0.232 0.000 0.850 31 Q CB -0.401 28.427 28.738 0.149 0.000 0.901 31 Q HN 0.693 nan 8.270 nan 0.000 0.429 32 A N 0.546 123.435 122.820 0.114 0.000 2.024 32 A HA -0.146 4.173 4.320 -0.002 0.000 0.220 32 A C 1.885 179.515 177.584 0.076 0.000 1.164 32 A CA 1.068 53.152 52.037 0.079 0.000 0.643 32 A CB -0.485 18.555 19.000 0.065 0.000 0.806 32 A HN 0.319 nan 8.150 nan 0.000 0.451 33 L N -2.027 119.253 121.223 0.094 0.000 2.418 33 L HA 0.185 4.524 4.340 -0.002 0.000 0.218 33 L C 1.684 178.610 176.870 0.094 0.000 1.125 33 L CA 0.665 55.553 54.840 0.081 0.000 0.835 33 L CB -0.133 41.970 42.059 0.073 0.000 0.953 33 L HN 0.583 nan 8.230 nan 0.000 0.454 34 G N -1.610 107.262 108.800 0.121 0.000 2.183 34 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.168 34 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.168 34 G C -0.265 174.733 174.900 0.164 0.000 1.008 34 G CA -0.514 44.650 45.100 0.107 0.000 0.677 34 G HN 0.212 nan 8.290 nan 0.000 0.498 35 W N 1.728 123.035 121.300 0.011 0.000 2.308 35 W HA 0.510 5.169 4.660 -0.001 0.000 0.324 35 W C -0.221 176.309 176.519 0.019 0.000 1.387 35 W CA -0.393 56.959 57.345 0.011 0.000 1.250 35 W CB 0.874 30.338 29.460 0.006 0.000 1.257 35 W HN 0.275 nan 8.180 nan 0.000 0.554 36 V N 9.768 129.499 119.914 -0.305 0.000 2.289 36 V HA 0.261 4.380 4.120 -0.002 0.000 0.272 36 V C 1.218 176.961 176.094 -0.586 0.000 1.026 36 V CA -0.134 61.910 62.300 -0.428 0.000 0.807 36 V CB -0.039 31.696 31.823 -0.148 0.000 1.044 36 V HN 0.915 nan 8.190 nan 0.000 0.443 37 A N 3.991 126.137 122.820 -1.123 0.000 1.906 37 A HA -0.285 4.034 4.320 -0.002 0.000 0.222 37 A C 2.403 179.975 177.584 -0.021 0.000 1.282 37 A CA 2.949 54.608 52.037 -0.630 0.000 0.675 37 A CB -0.740 17.915 19.000 -0.575 0.000 0.838 37 A HN 1.192 nan 8.150 nan 0.000 0.469 38 S N -1.167 114.513 115.700 -0.033 0.000 2.507 38 S HA -0.049 4.420 4.470 -0.002 0.000 0.235 38 S C 1.583 176.333 174.600 0.250 0.000 0.988 38 S CA 1.502 59.770 58.200 0.113 0.000 0.944 38 S CB -0.215 62.994 63.200 0.016 0.000 0.762 38 S HN 0.621 nan 8.310 nan 0.000 0.526 39 K N 0.351 120.840 120.400 0.149 0.000 2.352 39 K HA 0.246 4.565 4.320 -0.002 0.000 0.194 39 K C 0.943 177.571 176.600 0.048 0.000 1.038 39 K CA 0.356 56.724 56.287 0.134 0.000 1.023 39 K CB -0.162 32.368 32.500 0.049 0.000 0.840 39 K HN 0.483 nan 8.250 nan 0.000 0.519 40 G N 2.447 111.297 108.800 0.084 0.000 2.372 40 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.290 40 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.290 40 G C -0.165 174.687 174.900 -0.079 0.000 0.965 40 G CA 0.681 45.709 45.100 -0.119 0.000 1.263 40 G HN 0.400 nan 8.290 nan 0.000 0.498 41 N N -0.788 118.004 118.700 0.153 0.000 2.536 41 N HA 0.282 5.021 4.740 -0.002 0.000 0.286 41 N C 1.483 177.106 175.510 0.189 0.000 1.577 41 N CA 0.385 53.504 53.050 0.115 0.000 0.883 41 N CB 0.581 39.114 38.487 0.077 0.000 1.390 41 N HN 0.745 nan 8.380 nan 0.000 0.491 42 L N 0.262 121.607 121.223 0.203 0.000 2.083 42 L HA 0.233 4.572 4.340 -0.002 0.000 0.209 42 L C 2.464 179.333 176.870 -0.002 0.000 1.083 42 L CA 2.454 57.275 54.840 -0.030 0.000 0.752 42 L CB -0.663 41.084 42.059 -0.520 0.000 0.899 42 L HN 0.472 nan 8.230 nan 0.000 0.433 43 A N -1.085 121.768 122.820 0.055 0.000 2.067 43 A HA -0.135 4.184 4.320 -0.002 0.000 0.219 43 A C 1.829 179.417 177.584 0.007 0.000 1.158 43 A CA 1.499 53.551 52.037 0.026 0.000 0.661 43 A CB -0.610 18.397 19.000 0.012 0.000 0.801 43 A HN 0.555 nan 8.150 nan 0.000 0.452 44 D N -0.454 119.959 120.400 0.022 0.000 2.162 44 D HA -0.068 4.571 4.640 -0.002 0.000 0.203 44 D C 1.940 178.255 176.300 0.025 0.000 0.967 44 D CA 1.779 55.791 54.000 0.019 0.000 0.840 44 D CB -0.131 40.685 40.800 0.026 0.000 0.972 44 D HN 0.497 nan 8.370 nan 0.000 0.482 45 V N -2.582 117.358 119.914 0.042 0.000 3.621 45 V HA 0.624 4.743 4.120 -0.002 0.000 0.285 45 V C 0.578 176.684 176.094 0.020 0.000 1.346 45 V CA 0.328 62.654 62.300 0.043 0.000 1.104 45 V CB 0.062 31.932 31.823 0.079 0.000 0.913 45 V HN 0.051 nan 8.190 nan 0.000 0.432 46 A N 0.764 123.583 122.820 -0.001 0.000 3.307 46 A HA 0.703 5.022 4.320 -0.002 0.000 0.289 46 A C -3.058 174.503 177.584 -0.038 0.000 1.138 46 A CA -1.014 51.006 52.037 -0.028 0.000 0.860 46 A CB 0.260 19.228 19.000 -0.053 0.000 1.318 46 A HN 0.318 nan 8.150 nan 0.000 0.551 47 P HA 0.252 nan 4.420 nan 0.000 0.261 47 P C 1.247 178.513 177.300 -0.057 0.000 1.183 47 P CA 2.232 65.309 63.100 -0.038 0.000 0.761 47 P CB 0.703 32.383 31.700 -0.033 0.000 0.785 48 G N 1.546 110.308 108.800 -0.064 0.000 2.180 48 G HA2 -0.250 3.710 3.960 -0.002 0.000 0.263 48 G HA3 -0.250 3.710 3.960 -0.002 0.000 0.263 48 G C 0.260 175.091 174.900 -0.116 0.000 0.989 48 G CA 0.129 45.175 45.100 -0.089 0.000 0.692 48 G HN 0.471 nan 8.290 nan 0.000 0.526 49 K N -0.209 120.133 120.400 -0.097 0.000 2.210 49 K HA 0.818 5.137 4.320 -0.002 0.000 0.236 49 K C -0.081 176.435 176.600 -0.139 0.000 1.016 49 K CA -0.483 55.713 56.287 -0.152 0.000 0.913 49 K CB 1.730 34.149 32.500 -0.135 0.000 1.141 49 K HN 0.114 nan 8.250 nan 0.000 0.462 50 S N 0.439 116.002 115.700 -0.228 0.000 2.541 50 S HA 0.411 4.880 4.470 -0.002 0.000 0.271 50 S C -0.604 173.925 174.600 -0.118 0.000 1.133 50 S CA -0.776 57.297 58.200 -0.211 0.000 0.876 50 S CB 1.133 64.223 63.200 -0.183 0.000 1.105 50 S HN 0.308 nan 8.310 nan 0.000 0.470 51 I N 2.780 123.205 120.570 -0.242 0.000 2.598 51 I HA 0.469 4.638 4.170 -0.002 0.000 0.284 51 I C 0.978 177.160 176.117 0.109 0.000 1.140 51 I CA 0.654 61.867 61.300 -0.144 0.000 1.420 51 I CB -0.226 37.607 38.000 -0.278 0.000 1.387 51 I HN 0.782 nan 8.210 nan 0.000 0.553 52 G N 2.706 111.588 108.800 0.137 0.000 2.632 52 G HA2 0.526 4.485 3.960 -0.002 0.000 0.292 52 G HA3 0.526 4.485 3.960 -0.002 0.000 0.292 52 G C 0.073 175.019 174.900 0.077 0.000 1.465 52 G CA 0.060 45.190 45.100 0.049 0.000 0.824 52 G HN 0.941 nan 8.290 nan 0.000 0.509 53 G N -0.209 108.654 108.800 0.105 0.000 2.175 53 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.244 53 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.244 53 G C 0.005 174.968 174.900 0.106 0.000 0.982 53 G CA 0.439 45.641 45.100 0.170 0.000 0.641 53 G HN 0.789 nan 8.290 nan 0.000 0.527 54 D N 0.276 120.732 120.400 0.093 0.000 2.357 54 D HA 0.389 5.028 4.640 -0.002 0.000 0.242 54 D C 1.440 177.782 176.300 0.069 0.000 1.153 54 D CA -0.127 53.924 54.000 0.085 0.000 0.918 54 D CB 0.827 41.691 40.800 0.108 0.000 1.181 54 D HN 0.335 nan 8.370 nan 0.000 0.435 55 I N 0.853 121.455 120.570 0.053 0.000 2.692 55 I HA -0.014 4.155 4.170 -0.002 0.000 0.284 55 I C 0.207 176.386 176.117 0.102 0.000 1.159 55 I CA 0.089 61.415 61.300 0.044 0.000 1.423 55 I CB 0.225 38.229 38.000 0.007 0.000 1.380 55 I HN 0.159 nan 8.210 nan 0.000 0.580 56 F N 5.011 124.943 119.950 -0.030 0.000 2.403 56 F HA 0.299 4.825 4.527 -0.002 0.000 0.355 56 F C 1.075 176.849 175.800 -0.043 0.000 1.119 56 F CA -0.328 57.648 58.000 -0.040 0.000 1.007 56 F CB 1.375 40.358 39.000 -0.028 0.000 1.194 56 F HN 0.423 nan 8.300 nan 0.000 0.443 57 S N 3.474 118.832 115.700 -0.571 0.000 2.447 57 S HA -0.165 4.304 4.470 -0.002 0.000 0.233 57 S C 0.874 175.173 174.600 -0.502 0.000 1.006 57 S CA 1.121 59.069 58.200 -0.420 0.000 0.957 57 S CB -0.564 62.423 63.200 -0.356 0.000 0.773 57 S HN 0.817 nan 8.310 nan 0.000 0.507 58 N N 0.575 118.665 118.700 -1.017 0.000 2.735 58 N HA -0.196 4.543 4.740 -0.002 0.000 0.248 58 N C 0.598 175.900 175.510 -0.347 0.000 1.083 58 N CA 0.503 53.231 53.050 -0.538 0.000 0.703 58 N CB -1.168 37.134 38.487 -0.308 0.000 1.005 58 N HN 0.419 nan 8.380 nan 0.000 0.550 59 R N 0.273 120.543 120.500 -0.383 0.000 2.094 59 R HA -0.130 4.209 4.340 -0.002 0.000 0.239 59 R C 1.228 177.435 176.300 -0.155 0.000 1.137 59 R CA 2.059 58.019 56.100 -0.233 0.000 0.943 59 R CB -0.187 29.977 30.300 -0.227 0.000 0.850 59 R HN 0.532 nan 8.270 nan 0.000 0.433 60 E N -0.682 119.436 120.200 -0.136 0.000 2.511 60 E HA 0.044 4.393 4.350 -0.002 0.000 0.196 60 E C 0.730 177.290 176.600 -0.067 0.000 1.066 60 E CA 0.395 56.751 56.400 -0.072 0.000 0.871 60 E CB 0.325 30.010 29.700 -0.025 0.000 0.863 60 E HN 0.563 nan 8.360 nan 0.000 0.520 61 G N 1.633 110.370 108.800 -0.106 0.000 2.168 61 G HA2 -0.388 3.571 3.960 -0.002 0.000 0.257 61 G HA3 -0.388 3.571 3.960 -0.002 0.000 0.257 61 G C 0.849 175.676 174.900 -0.122 0.000 0.997 61 G CA 0.811 45.849 45.100 -0.104 0.000 0.708 61 G HN 0.288 nan 8.290 nan 0.000 0.520 62 K N -0.878 119.444 120.400 -0.131 0.000 2.097 62 K HA 0.151 4.470 4.320 -0.002 0.000 0.205 62 K C 1.423 177.807 176.600 -0.360 0.000 1.050 62 K CA 0.582 56.804 56.287 -0.109 0.000 0.938 62 K CB 0.011 32.608 32.500 0.161 0.000 0.718 62 K HN 0.465 nan 8.250 nan 0.000 0.442 63 L N 2.145 122.974 121.223 -0.657 0.000 2.399 63 L HA 0.221 4.560 4.340 -0.002 0.000 0.266 63 L C -2.280 174.324 176.870 -0.444 0.000 1.114 63 L CA -2.473 51.794 54.840 -0.955 0.000 0.804 63 L CB 0.276 41.233 42.059 -1.837 0.000 1.146 63 L HN -0.160 nan 8.230 nan 0.000 0.451 64 P HA 0.071 nan 4.420 nan 0.000 0.267 64 P C -0.294 177.136 177.300 0.218 0.000 1.209 64 P CA -0.046 63.090 63.100 0.060 0.000 0.763 64 P CB 0.566 32.366 31.700 0.165 0.000 0.816 65 G N 2.585 111.458 108.800 0.122 0.000 2.388 65 G HA2 0.589 4.548 3.960 -0.002 0.000 0.330 65 G HA3 0.589 4.548 3.960 -0.002 0.000 0.330 65 G C -1.123 173.824 174.900 0.078 0.000 1.142 65 G CA -0.409 44.771 45.100 0.133 0.000 0.908 65 G HN 0.397 nan 8.290 nan 0.000 0.473 66 K N 0.509 120.940 120.400 0.053 0.000 2.527 66 K HA 0.380 4.699 4.320 -0.002 0.000 0.260 66 K C -0.041 176.552 176.600 -0.011 0.000 0.937 66 K CA -0.599 55.695 56.287 0.011 0.000 0.826 66 K CB 1.860 34.357 32.500 -0.006 0.000 1.359 66 K HN 0.641 nan 8.250 nan 0.000 0.434 67 S N 0.780 116.472 115.700 -0.013 0.000 2.515 67 S HA 0.329 4.798 4.470 -0.002 0.000 0.285 67 S C 0.999 175.576 174.600 -0.039 0.000 1.265 67 S CA 0.546 58.733 58.200 -0.022 0.000 1.079 67 S CB 0.526 63.716 63.200 -0.016 0.000 0.877 67 S HN 1.000 nan 8.310 nan 0.000 0.493 68 G N 2.623 111.393 108.800 -0.050 0.000 2.279 68 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.223 68 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.223 68 G C 0.158 174.988 174.900 -0.117 0.000 1.015 68 G CA -0.098 44.960 45.100 -0.070 0.000 0.621 68 G HN 0.917 nan 8.290 nan 0.000 0.506 69 R N 2.115 122.533 120.500 -0.138 0.000 2.401 69 R HA 0.503 4.842 4.340 -0.002 0.000 0.299 69 R C 0.376 176.519 176.300 -0.263 0.000 1.064 69 R CA 0.866 56.813 56.100 -0.255 0.000 1.000 69 R CB 0.233 30.372 30.300 -0.268 0.000 0.973 69 R HN 0.405 nan 8.270 nan 0.000 0.438 70 T N 0.790 115.124 114.554 -0.365 0.000 2.932 70 T HA 0.536 4.885 4.350 -0.002 0.000 0.289 70 T C -0.848 173.560 174.700 -0.485 0.000 1.039 70 T CA -0.836 61.102 62.100 -0.270 0.000 1.024 70 T CB 1.090 69.861 68.868 -0.162 0.000 1.090 70 T HN 0.576 nan 8.240 nan 0.000 0.496 71 W N 0.450 121.655 121.300 -0.158 0.000 2.689 71 W HA 0.734 5.393 4.660 -0.001 0.000 0.340 71 W C 0.355 176.747 176.519 -0.212 0.000 1.060 71 W CA -0.976 56.256 57.345 -0.189 0.000 1.218 71 W CB 1.852 31.300 29.460 -0.021 0.000 1.410 71 W HN 0.641 nan 8.180 nan 0.000 0.528 72 R N 1.126 121.494 120.500 -0.220 0.000 2.855 72 R HA 0.629 4.968 4.340 -0.002 0.000 0.266 72 R C -0.809 175.283 176.300 -0.346 0.000 1.034 72 R CA -1.255 54.659 56.100 -0.309 0.000 0.944 72 R CB 2.579 32.579 30.300 -0.500 0.000 1.219 72 R HN 0.645 nan 8.270 nan 0.000 0.474 73 E N 0.140 120.294 120.200 -0.076 0.000 2.445 73 E HA 0.833 5.182 4.350 -0.002 0.000 0.273 73 E C -1.639 175.037 176.600 0.127 0.000 0.961 73 E CA -1.311 55.124 56.400 0.057 0.000 0.807 73 E CB 2.305 32.084 29.700 0.132 0.000 1.362 73 E HN 0.602 nan 8.360 nan 0.000 0.453 74 A N 1.370 124.252 122.820 0.103 0.000 2.566 74 A HA 0.443 4.762 4.320 -0.002 0.000 0.297 74 A C -1.676 175.927 177.584 0.033 0.000 1.059 74 A CA -0.936 51.082 52.037 -0.032 0.000 0.691 74 A CB 1.347 20.136 19.000 -0.351 0.000 1.282 74 A HN 0.602 nan 8.150 nan 0.000 0.401 75 D N 1.062 121.524 120.400 0.104 0.000 2.399 75 D HA 0.442 5.081 4.640 -0.002 0.000 0.241 75 D C -0.018 176.357 176.300 0.125 0.000 1.133 75 D CA 0.580 54.650 54.000 0.116 0.000 0.890 75 D CB 0.637 41.488 40.800 0.085 0.000 1.201 75 D HN 0.289 nan 8.370 nan 0.000 0.432 76 I N 2.135 122.709 120.570 0.007 0.000 2.608 76 I HA 0.167 4.336 4.170 -0.002 0.000 0.295 76 I C 0.118 176.152 176.117 -0.138 0.000 1.049 76 I CA -0.615 60.574 61.300 -0.184 0.000 1.063 76 I CB 1.532 39.117 38.000 -0.692 0.000 1.248 76 I HN 0.349 nan 8.210 nan 0.000 0.424 77 N N 3.035 121.649 118.700 -0.142 0.000 2.741 77 N HA -0.293 4.446 4.740 -0.002 0.000 0.250 77 N C -0.629 174.877 175.510 -0.007 0.000 1.115 77 N CA 0.754 53.754 53.050 -0.084 0.000 0.724 77 N CB -1.868 36.568 38.487 -0.086 0.000 1.090 77 N HN 0.635 nan 8.380 nan 0.000 0.558 78 Y N 0.669 120.923 120.300 -0.076 0.000 2.334 78 Y HA 0.537 5.086 4.550 -0.002 0.000 0.328 78 Y C 1.711 177.558 175.900 -0.089 0.000 1.130 78 Y CA 0.720 58.783 58.100 -0.062 0.000 1.163 78 Y CB 1.055 39.487 38.460 -0.048 0.000 1.207 78 Y HN 0.167 nan 8.280 nan 0.000 0.471 79 T N -0.319 113.740 114.554 -0.826 0.000 3.176 79 T HA 0.334 4.683 4.350 -0.002 0.000 0.259 79 T C 0.160 174.394 174.700 -0.777 0.000 0.978 79 T CA 0.489 62.248 62.100 -0.569 0.000 1.050 79 T CB -0.364 68.311 68.868 -0.322 0.000 1.136 79 T HN 0.773 nan 8.240 nan 0.000 0.465 80 S N -0.734 114.364 115.700 -1.004 0.000 2.611 80 S HA 0.639 5.108 4.470 -0.002 0.000 0.268 80 S C 0.351 174.706 174.600 -0.409 0.000 1.156 80 S CA 0.357 58.210 58.200 -0.579 0.000 0.817 80 S CB 1.069 64.111 63.200 -0.264 0.000 1.122 80 S HN 1.894 nan 8.310 nan 0.000 0.466 81 G N 0.772 109.490 108.800 -0.136 0.000 2.499 81 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.232 81 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.232 81 G C -0.747 174.140 174.900 -0.022 0.000 1.251 81 G CA -0.147 44.851 45.100 -0.170 0.000 0.917 81 G HN 1.199 nan 8.290 nan 0.000 0.580 82 F N 2.386 122.474 119.950 0.229 0.000 2.389 82 F HA 0.577 5.103 4.527 -0.002 0.000 0.337 82 F C 1.760 177.739 175.800 0.298 0.000 1.112 82 F CA -0.250 57.894 58.000 0.241 0.000 1.192 82 F CB 0.715 39.798 39.000 0.139 0.000 1.185 82 F HN 0.471 nan 8.300 nan 0.000 0.552 83 R N 1.674 122.437 120.500 0.439 0.000 2.784 83 R HA 0.116 4.455 4.340 -0.002 0.000 0.266 83 R C 0.033 176.477 176.300 0.241 0.000 1.044 83 R CA -0.373 55.910 56.100 0.305 0.000 1.151 83 R CB 0.180 30.590 30.300 0.184 0.000 1.037 83 R HN 0.731 nan 8.270 nan 0.000 0.478 84 N N -1.300 117.521 118.700 0.202 0.000 2.725 84 N HA 0.048 4.788 4.740 -0.002 0.000 0.312 84 N C 0.013 175.551 175.510 0.046 0.000 1.295 84 N CA -0.761 52.357 53.050 0.113 0.000 0.914 84 N CB 0.553 39.111 38.487 0.118 0.000 1.177 84 N HN 0.443 nan 8.380 nan 0.000 0.601 85 S N -2.378 113.331 115.700 0.014 0.000 2.614 85 S HA 0.198 4.667 4.470 -0.002 0.000 0.230 85 S C -0.864 173.760 174.600 0.040 0.000 0.952 85 S CA -0.573 57.628 58.200 0.002 0.000 0.949 85 S CB -0.746 62.437 63.200 -0.029 0.000 0.786 85 S HN 0.471 nan 8.310 nan 0.000 0.478 86 D N 2.350 122.792 120.400 0.069 0.000 2.217 86 D HA 0.519 5.158 4.640 -0.002 0.000 0.243 86 D C -0.089 176.269 176.300 0.098 0.000 1.054 86 D CA -0.274 53.806 54.000 0.133 0.000 0.838 86 D CB 1.160 42.040 40.800 0.134 0.000 1.162 86 D HN 0.214 nan 8.370 nan 0.000 0.472 87 R N 1.553 122.149 120.500 0.160 0.000 2.698 87 R HA 0.551 4.890 4.340 -0.002 0.000 0.275 87 R C -0.710 175.781 176.300 0.317 0.000 1.001 87 R CA -0.821 55.356 56.100 0.128 0.000 0.896 87 R CB 2.332 32.608 30.300 -0.040 0.000 1.218 87 R HN 0.447 nan 8.270 nan 0.000 0.462 88 I N 2.651 123.381 120.570 0.268 0.000 2.412 88 I HA 0.393 4.562 4.170 -0.002 0.000 0.296 88 I C -1.030 175.251 176.117 0.272 0.000 0.987 88 I CA -0.920 60.580 61.300 0.334 0.000 1.180 88 I CB 1.061 39.250 38.000 0.315 0.000 1.340 88 I HN 0.266 nan 8.210 nan 0.000 0.455 89 L N 8.344 129.736 121.223 0.282 0.000 2.362 89 L HA 0.469 4.808 4.340 -0.002 0.000 0.275 89 L C -1.314 175.845 176.870 0.481 0.000 0.998 89 L CA -0.747 54.209 54.840 0.195 0.000 0.820 89 L CB 1.390 43.359 42.059 -0.150 0.000 1.270 89 L HN 0.596 nan 8.230 nan 0.000 0.415 90 Y N 0.283 120.787 120.300 0.340 0.000 2.421 90 Y HA 0.658 5.207 4.550 -0.001 0.000 0.339 90 Y C 0.004 175.837 175.900 -0.112 0.000 0.996 90 Y CA -1.250 56.983 58.100 0.222 0.000 1.046 90 Y CB 1.267 39.831 38.460 0.172 0.000 1.226 90 Y HN 0.574 nan 8.280 nan 0.000 0.445 91 S N 0.869 116.233 115.700 -0.561 0.000 2.669 91 S HA 0.303 4.772 4.470 -0.002 0.000 0.270 91 S C 1.006 174.989 174.600 -1.029 0.000 1.225 91 S CA -0.075 57.380 58.200 -1.243 0.000 0.991 91 S CB 1.213 63.314 63.200 -1.831 0.000 0.987 91 S HN 1.126 nan 8.310 nan 0.000 0.552 92 S N -0.080 115.059 115.700 -0.937 0.000 2.447 92 S HA -0.099 4.370 4.470 -0.002 0.000 0.233 92 S C 0.721 174.784 174.600 -0.894 0.000 1.006 92 S CA 0.806 58.495 58.200 -0.852 0.000 0.957 92 S CB -0.754 62.145 63.200 -0.502 0.000 0.773 92 S HN 0.886 nan 8.310 nan 0.000 0.507 93 D N -0.711 119.276 120.400 -0.689 0.000 2.491 93 D HA 0.070 4.709 4.640 -0.002 0.000 0.228 93 D C -0.482 175.658 176.300 -0.266 0.000 1.183 93 D CA -0.822 52.943 54.000 -0.391 0.000 0.827 93 D CB -1.444 39.240 40.800 -0.192 0.000 0.989 93 D HN 0.578 nan 8.370 nan 0.000 0.494 94 W N 0.137 121.308 121.300 -0.214 0.000 4.849 94 W HA -0.237 4.423 4.660 -0.001 0.000 0.358 94 W C -0.354 176.133 176.519 -0.053 0.000 1.331 94 W CA -0.353 56.884 57.345 -0.180 0.000 0.844 94 W CB -2.204 27.031 29.460 -0.375 0.000 2.434 94 W HN 0.116 nan 8.180 nan 0.000 1.458 95 L N 1.377 122.610 121.223 0.016 0.000 2.397 95 L HA 0.461 4.800 4.340 -0.002 0.000 0.271 95 L C 0.907 177.978 176.870 0.335 0.000 1.148 95 L CA -0.288 54.660 54.840 0.179 0.000 0.825 95 L CB 0.339 42.547 42.059 0.248 0.000 1.117 95 L HN -0.047 nan 8.230 nan 0.000 0.456 96 I N 2.580 123.336 120.570 0.309 0.000 2.499 96 I HA 0.384 4.553 4.170 -0.002 0.000 0.288 96 I C -1.133 175.103 176.117 0.199 0.000 1.048 96 I CA -0.646 60.866 61.300 0.353 0.000 1.062 96 I CB 1.799 39.962 38.000 0.270 0.000 1.238 96 I HN 0.386 nan 8.210 nan 0.000 0.426 97 Y N 4.358 124.798 120.300 0.234 0.000 2.605 97 Y HA 0.586 5.135 4.550 -0.002 0.000 0.343 97 Y C -0.275 175.706 175.900 0.136 0.000 1.036 97 Y CA -0.870 57.310 58.100 0.133 0.000 1.065 97 Y CB 2.273 40.749 38.460 0.026 0.000 1.288 97 Y HN 0.456 nan 8.280 nan 0.000 0.481 98 K N -0.693 119.846 120.400 0.232 0.000 2.444 98 K HA 0.844 5.163 4.320 -0.002 0.000 0.252 98 K C -1.464 175.186 176.600 0.082 0.000 0.993 98 K CA -0.934 55.419 56.287 0.109 0.000 0.847 98 K CB 2.477 34.753 32.500 -0.374 0.000 1.340 98 K HN 0.566 nan 8.250 nan 0.000 0.446 99 T N -0.301 114.257 114.554 0.006 0.000 2.952 99 T HA 0.299 4.648 4.350 -0.002 0.000 0.305 99 T C -0.152 174.489 174.700 -0.098 0.000 1.064 99 T CA -0.375 61.619 62.100 -0.177 0.000 1.008 99 T CB 1.503 70.084 68.868 -0.478 0.000 1.078 99 T HN 0.768 nan 8.240 nan 0.000 0.459 100 T N -0.211 114.278 114.554 -0.109 0.000 3.084 100 T HA 0.246 4.595 4.350 -0.002 0.000 0.270 100 T C 0.163 174.850 174.700 -0.021 0.000 1.008 100 T CA -0.020 62.083 62.100 0.004 0.000 0.900 100 T CB -0.090 68.786 68.868 0.015 0.000 1.084 100 T HN 0.637 nan 8.240 nan 0.000 0.538 101 D N 0.267 120.616 120.400 -0.086 0.000 2.891 101 D HA 0.103 4.742 4.640 -0.002 0.000 0.312 101 D C 0.081 176.384 176.300 0.004 0.000 1.354 101 D CA -0.760 53.215 54.000 -0.040 0.000 0.838 101 D CB -1.384 39.380 40.800 -0.059 0.000 1.117 101 D HN 0.534 nan 8.370 nan 0.000 0.473 102 H N 0.945 119.913 119.070 -0.169 0.000 2.672 102 H HA -0.292 4.263 4.556 -0.002 0.000 0.325 102 H C -0.460 174.865 175.328 -0.006 0.000 1.158 102 H CA 0.657 56.625 56.048 -0.132 0.000 1.134 102 H CB -1.195 28.592 29.762 0.042 0.000 1.553 102 H HN 0.423 nan 8.280 nan 0.000 0.419 103 Y N -2.461 117.695 120.300 -0.240 0.000 4.753 103 Y HA -0.419 4.130 4.550 -0.002 0.000 0.232 103 Y C 1.741 177.359 175.900 -0.470 0.000 1.029 103 Y CA 1.412 59.231 58.100 -0.469 0.000 1.996 103 Y CB -2.057 36.357 38.460 -0.076 0.000 1.602 103 Y HN 0.550 nan 8.280 nan 0.000 0.621 104 Q N 0.298 119.973 119.800 -0.209 0.000 2.079 104 Q HA -0.035 4.304 4.340 -0.002 0.000 0.200 104 Q C 1.021 176.886 176.000 -0.225 0.000 0.974 104 Q CA 1.711 57.434 55.803 -0.134 0.000 0.840 104 Q CB 0.145 28.842 28.738 -0.068 0.000 0.898 104 Q HN 0.641 nan 8.270 nan 0.000 0.430 105 T N -2.151 112.178 114.554 -0.375 0.000 2.903 105 T HA 0.644 4.993 4.350 -0.002 0.000 0.299 105 T C -0.908 173.458 174.700 -0.558 0.000 1.093 105 T CA -0.842 61.067 62.100 -0.318 0.000 1.002 105 T CB 1.323 70.115 68.868 -0.127 0.000 1.127 105 T HN -0.029 nan 8.240 nan 0.000 0.488 106 F N 0.813 120.755 119.950 -0.014 0.000 2.556 106 F HA 0.702 5.228 4.527 -0.002 0.000 0.314 106 F C 0.418 176.286 175.800 0.112 0.000 1.106 106 F CA -0.691 57.316 58.000 0.012 0.000 0.911 106 F CB 2.763 41.723 39.000 -0.066 0.000 1.190 106 F HN 0.912 nan 8.300 nan 0.000 0.448 107 T N -0.962 113.774 114.554 0.303 0.000 2.893 107 T HA 0.392 4.741 4.350 -0.002 0.000 0.293 107 T C -0.878 173.831 174.700 0.015 0.000 1.027 107 T CA -1.194 61.020 62.100 0.190 0.000 0.988 107 T CB 1.923 70.809 68.868 0.030 0.000 1.043 107 T HN 0.637 nan 8.240 nan 0.000 0.461 108 K N 2.458 122.685 120.400 -0.289 0.000 2.451 108 K HA 0.225 4.544 4.320 -0.002 0.000 0.280 108 K C 0.388 176.803 176.600 -0.308 0.000 1.020 108 K CA -0.289 55.543 56.287 -0.758 0.000 1.008 108 K CB 0.236 32.317 32.500 -0.699 0.000 0.917 108 K HN 0.639 nan 8.250 nan 0.000 0.478 109 I N 3.129 123.556 120.570 -0.238 0.000 2.499 109 I HA 0.015 4.184 4.170 -0.002 0.000 0.243 109 I C 0.744 176.827 176.117 -0.057 0.000 1.085 109 I CA 0.398 61.645 61.300 -0.089 0.000 1.422 109 I CB 0.129 38.131 38.000 0.005 0.000 1.165 109 I HN 0.587 nan 8.210 nan 0.000 0.440 110 R N 0.000 120.475 120.500 -0.041 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 110 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 110 R CB 0.000 30.329 30.300 0.049 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535