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 2sod_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 T N -0.403 114.168 114.554 0.028 0.000 3.039 2 T HA 0.279 4.626 4.350 -0.004 0.000 0.250 2 T C 0.650 175.388 174.700 0.064 0.000 1.052 2 T CA 1.122 63.248 62.100 0.042 0.000 1.125 2 T CB -0.167 68.723 68.868 0.037 0.000 0.908 2 T HN 0.561 nan 8.240 nan 0.000 0.473 3 K N 0.948 121.386 120.400 0.063 0.000 2.221 3 K HA 0.762 5.079 4.320 -0.004 0.000 0.258 3 K C -1.173 175.485 176.600 0.096 0.000 0.944 3 K CA -0.599 55.745 56.287 0.096 0.000 0.823 3 K CB 1.972 34.523 32.500 0.085 0.000 1.113 3 K HN 0.414 nan 8.250 nan 0.000 0.431 4 A N 1.801 124.714 122.820 0.155 0.000 2.556 4 A HA 0.768 5.085 4.320 -0.004 0.000 0.294 4 A C -1.434 176.293 177.584 0.238 0.000 1.091 4 A CA -0.723 51.382 52.037 0.112 0.000 0.704 4 A CB 1.605 20.566 19.000 -0.065 0.000 1.300 4 A HN 0.547 nan 8.150 nan 0.000 0.406 5 V N -1.723 118.277 119.914 0.143 0.000 3.078 5 V HA 0.856 4.973 4.120 -0.004 0.000 0.311 5 V C -1.009 175.132 176.094 0.078 0.000 1.138 5 V CA -0.569 61.790 62.300 0.098 0.000 1.007 5 V CB 1.192 33.029 31.823 0.025 0.000 1.045 5 V HN 1.960 nan 8.190 nan 0.000 0.432 6 C N 4.883 124.220 119.300 0.060 0.000 2.716 6 C HA 0.712 5.169 4.460 -0.004 0.000 0.366 6 C C -0.733 174.262 174.990 0.008 0.000 1.073 6 C CA 0.183 59.245 59.018 0.072 0.000 1.260 6 C CB 0.459 28.324 27.740 0.208 0.000 1.755 6 C HN 1.940 nan 8.230 nan 0.000 0.475 7 V N 7.958 127.871 119.914 -0.001 0.000 2.350 7 V HA 0.602 4.720 4.120 -0.004 0.000 0.276 7 V C -0.625 175.471 176.094 0.003 0.000 1.028 7 V CA -0.293 62.002 62.300 -0.010 0.000 0.860 7 V CB 1.246 33.063 31.823 -0.010 0.000 0.990 7 V HN 0.826 nan 8.190 nan 0.000 0.453 8 L N 6.896 128.122 121.223 0.005 0.000 2.265 8 L HA 0.620 4.957 4.340 -0.004 0.000 0.288 8 L C 0.168 177.033 176.870 -0.009 0.000 1.058 8 L CA -0.195 54.649 54.840 0.005 0.000 0.809 8 L CB 1.106 43.181 42.059 0.025 0.000 1.179 8 L HN 0.741 nan 8.230 nan 0.000 0.429 9 K N 2.164 122.555 120.400 -0.015 0.000 2.527 9 K HA 0.752 5.070 4.320 -0.004 0.000 0.260 9 K C -0.580 176.004 176.600 -0.027 0.000 0.937 9 K CA -0.742 55.533 56.287 -0.020 0.000 0.826 9 K CB 2.671 35.162 32.500 -0.015 0.000 1.359 9 K HN 0.667 nan 8.250 nan 0.000 0.434 10 G N -0.025 108.759 108.800 -0.027 0.000 2.727 10 G HA2 0.214 4.172 3.960 -0.004 0.000 0.289 10 G HA3 0.214 4.172 3.960 -0.004 0.000 0.289 10 G C -1.247 173.641 174.900 -0.020 0.000 1.418 10 G CA -0.467 44.617 45.100 -0.028 0.000 0.818 10 G HN 0.603 nan 8.290 nan 0.000 0.486 11 D N -0.871 119.519 120.400 -0.017 0.000 2.538 11 D HA 0.427 5.065 4.640 -0.004 0.000 0.234 11 D C 0.967 177.261 176.300 -0.009 0.000 1.191 11 D CA 0.659 54.652 54.000 -0.012 0.000 0.828 11 D CB -0.286 40.509 40.800 -0.009 0.000 0.981 11 D HN 0.581 nan 8.370 nan 0.000 0.490 12 G N -0.068 108.725 108.800 -0.012 0.000 3.251 12 G HA2 0.397 4.354 3.960 -0.004 0.000 0.248 12 G HA3 0.397 4.354 3.960 -0.004 0.000 0.248 12 G C -2.056 172.837 174.900 -0.013 0.000 1.320 12 G CA -0.761 44.333 45.100 -0.010 0.000 0.982 12 G HN 0.009 nan 8.290 nan 0.000 0.575 13 P HA 0.257 nan 4.420 nan 0.000 0.282 13 P C -0.228 177.059 177.300 -0.023 0.000 1.373 13 P CA -0.063 63.028 63.100 -0.015 0.000 1.001 13 P CB 0.835 32.529 31.700 -0.010 0.000 1.489 14 V N 1.385 121.279 119.914 -0.032 0.000 2.488 14 V HA 0.163 4.281 4.120 -0.004 0.000 0.277 14 V C 0.456 176.526 176.094 -0.039 0.000 1.046 14 V CA 0.506 62.777 62.300 -0.048 0.000 0.986 14 V CB 0.631 32.410 31.823 -0.072 0.000 0.989 14 V HN 0.187 nan 8.190 nan 0.000 0.475 15 Q N 2.248 122.026 119.800 -0.037 0.000 2.687 15 Q HA 0.880 5.218 4.340 -0.004 0.000 0.305 15 Q C -0.178 175.804 176.000 -0.029 0.000 1.006 15 Q CA -0.551 55.236 55.803 -0.027 0.000 0.763 15 Q CB 2.684 31.411 28.738 -0.019 0.000 1.506 15 Q HN 0.965 nan 8.270 nan 0.000 0.459 16 G N -0.112 108.676 108.800 -0.020 0.000 2.339 16 G HA2 0.395 4.352 3.960 -0.004 0.000 0.302 16 G HA3 0.395 4.352 3.960 -0.004 0.000 0.302 16 G C -1.547 173.342 174.900 -0.018 0.000 1.425 16 G CA -0.106 44.981 45.100 -0.022 0.000 0.899 16 G HN 0.674 nan 8.290 nan 0.000 0.619 17 T N -1.370 113.167 114.554 -0.029 0.000 2.971 17 T HA 0.683 5.030 4.350 -0.004 0.000 0.304 17 T C -0.894 173.735 174.700 -0.118 0.000 1.038 17 T CA -0.768 61.289 62.100 -0.073 0.000 1.007 17 T CB 1.426 70.231 68.868 -0.105 0.000 1.055 17 T HN 0.873 nan 8.240 nan 0.000 0.451 18 I N 2.900 123.358 120.570 -0.185 0.000 2.603 18 I HA 0.525 4.693 4.170 -0.004 0.000 0.300 18 I C -0.186 175.697 176.117 -0.389 0.000 1.017 18 I CA -0.934 60.243 61.300 -0.206 0.000 1.098 18 I CB 1.620 39.563 38.000 -0.094 0.000 1.279 18 I HN 0.864 nan 8.210 nan 0.000 0.437 19 H N 4.467 123.486 119.070 -0.086 0.000 2.622 19 H HA 0.676 5.230 4.556 -0.004 0.000 0.363 19 H C -1.366 173.895 175.328 -0.112 0.000 1.151 19 H CA -0.307 55.752 56.048 0.019 0.000 1.184 19 H CB 2.129 31.896 29.762 0.008 0.000 1.643 19 H HN 0.327 nan 8.280 nan 0.000 0.531 20 F N 0.837 120.882 119.950 0.158 0.000 2.536 20 F HA 0.286 4.811 4.527 -0.004 0.000 0.322 20 F C -0.183 175.672 175.800 0.092 0.000 1.144 20 F CA -0.676 57.389 58.000 0.109 0.000 0.924 20 F CB 1.948 40.995 39.000 0.079 0.000 1.181 20 F HN 0.382 nan 8.300 nan 0.000 0.438 21 E N 2.447 122.795 120.200 0.247 0.000 2.216 21 E HA 0.610 4.957 4.350 -0.004 0.000 0.260 21 E C -1.286 175.394 176.600 0.134 0.000 0.880 21 E CA -0.755 55.740 56.400 0.158 0.000 0.765 21 E CB 1.907 31.668 29.700 0.101 0.000 1.174 21 E HN 0.740 nan 8.360 nan 0.000 0.417 22 A N 4.434 127.323 122.820 0.115 0.000 2.302 22 A HA 0.334 4.651 4.320 -0.004 0.000 0.295 22 A C -0.220 177.404 177.584 0.066 0.000 1.235 22 A CA -0.251 51.842 52.037 0.093 0.000 0.876 22 A CB 0.214 19.265 19.000 0.085 0.000 1.133 22 A HN 0.433 nan 8.150 nan 0.000 0.533 23 K N 2.417 122.853 120.400 0.061 0.000 2.527 23 K HA 0.531 4.848 4.320 -0.004 0.000 0.240 23 K C 0.936 177.559 176.600 0.039 0.000 0.989 23 K CA 0.808 57.122 56.287 0.045 0.000 0.985 23 K CB 0.961 33.483 32.500 0.038 0.000 1.221 23 K HN 1.337 nan 8.250 nan 0.000 0.458 24 G N 2.610 111.430 108.800 0.033 0.000 2.950 24 G HA2 -0.357 3.601 3.960 -0.004 0.000 0.299 24 G HA3 -0.357 3.601 3.960 -0.004 0.000 0.299 24 G C 0.173 175.091 174.900 0.031 0.000 1.310 24 G CA 0.517 45.634 45.100 0.027 0.000 0.994 24 G HN 0.677 nan 8.290 nan 0.000 0.575 25 D N 1.084 121.504 120.400 0.033 0.000 2.563 25 D HA 0.288 4.925 4.640 -0.004 0.000 0.237 25 D C 0.699 177.030 176.300 0.051 0.000 1.282 25 D CA 1.134 55.156 54.000 0.037 0.000 0.816 25 D CB 0.055 40.870 40.800 0.026 0.000 1.066 25 D HN 0.987 nan 8.370 nan 0.000 0.501 26 T N -1.994 112.593 114.554 0.055 0.000 2.893 26 T HA 0.597 4.945 4.350 -0.004 0.000 0.291 26 T C -0.357 174.394 174.700 0.084 0.000 1.028 26 T CA -0.758 61.383 62.100 0.068 0.000 0.995 26 T CB 2.382 71.284 68.868 0.056 0.000 1.051 26 T HN -0.123 nan 8.240 nan 0.000 0.470 27 V N 2.620 122.600 119.914 0.110 0.000 2.398 27 V HA 0.582 4.700 4.120 -0.004 0.000 0.286 27 V C 0.211 176.384 176.094 0.132 0.000 1.026 27 V CA -0.865 61.526 62.300 0.151 0.000 0.868 27 V CB 1.415 33.366 31.823 0.214 0.000 0.982 27 V HN 0.936 nan 8.190 nan 0.000 0.443 28 V N 6.419 126.401 119.914 0.113 0.000 2.370 28 V HA 0.684 4.802 4.120 -0.004 0.000 0.279 28 V C -0.432 175.682 176.094 0.033 0.000 1.029 28 V CA -0.154 62.184 62.300 0.064 0.000 0.870 28 V CB 1.558 33.409 31.823 0.047 0.000 0.984 28 V HN 0.550 nan 8.190 nan 0.000 0.451 29 V N 6.222 126.115 119.914 -0.035 0.000 2.398 29 V HA 0.759 4.877 4.120 -0.004 0.000 0.286 29 V C 0.473 176.491 176.094 -0.127 0.000 1.026 29 V CA 0.218 62.400 62.300 -0.198 0.000 0.868 29 V CB 1.464 33.115 31.823 -0.287 0.000 0.982 29 V HN 1.150 nan 8.190 nan 0.000 0.443 30 T N 0.843 115.317 114.554 -0.134 0.000 2.896 30 T HA 0.979 5.326 4.350 -0.004 0.000 0.297 30 T C -0.116 174.566 174.700 -0.030 0.000 1.108 30 T CA -0.181 61.885 62.100 -0.056 0.000 1.004 30 T CB 2.199 71.060 68.868 -0.012 0.000 1.159 30 T HN 1.595 nan 8.240 nan 0.000 0.499 31 G N 0.443 109.235 108.800 -0.014 0.000 2.362 31 G HA2 0.494 4.452 3.960 -0.004 0.000 0.288 31 G HA3 0.494 4.452 3.960 -0.004 0.000 0.288 31 G C -1.011 173.861 174.900 -0.046 0.000 1.305 31 G CA -0.198 44.904 45.100 0.004 0.000 0.910 31 G HN 1.909 nan 8.290 nan 0.000 0.518 32 S N -1.351 114.323 115.700 -0.044 0.000 2.556 32 S HA 0.864 5.332 4.470 -0.004 0.000 0.271 32 S C -1.003 173.558 174.600 -0.065 0.000 1.135 32 S CA -0.778 57.388 58.200 -0.058 0.000 0.858 32 S CB 2.060 65.241 63.200 -0.031 0.000 1.114 32 S HN 1.238 nan 8.310 nan 0.000 0.468 33 I N 1.435 121.958 120.570 -0.079 0.000 2.722 33 I HA 0.691 4.858 4.170 -0.004 0.000 0.295 33 I C -0.628 175.448 176.117 -0.068 0.000 1.161 33 I CA -0.591 60.661 61.300 -0.080 0.000 1.032 33 I CB 2.708 40.636 38.000 -0.119 0.000 1.244 33 I HN 1.008 nan 8.210 nan 0.000 0.421 34 T N 0.094 114.612 114.554 -0.059 0.000 2.868 34 T HA 0.717 5.064 4.350 -0.004 0.000 0.306 34 T C 0.236 174.905 174.700 -0.050 0.000 1.224 34 T CA 0.026 62.097 62.100 -0.048 0.000 1.012 34 T CB 2.007 70.857 68.868 -0.030 0.000 1.221 34 T HN 1.326 nan 8.240 nan 0.000 0.499 35 G N 0.707 109.482 108.800 -0.041 0.000 2.184 35 G HA2 -0.120 3.838 3.960 -0.004 0.000 0.206 35 G HA3 -0.120 3.838 3.960 -0.004 0.000 0.206 35 G C -0.130 174.745 174.900 -0.041 0.000 0.995 35 G CA -0.152 44.927 45.100 -0.034 0.000 0.651 35 G HN 0.929 nan 8.290 nan 0.000 0.511 36 L N 2.148 123.335 121.223 -0.062 0.000 2.436 36 L HA 0.498 4.836 4.340 -0.004 0.000 0.265 36 L C 1.335 178.248 176.870 0.072 0.000 1.168 36 L CA -0.159 54.638 54.840 -0.070 0.000 0.815 36 L CB 0.706 42.640 42.059 -0.208 0.000 1.109 36 L HN 0.279 nan 8.230 nan 0.000 0.462 37 T N -1.248 113.449 114.554 0.237 0.000 2.870 37 T HA 0.047 4.394 4.350 -0.004 0.000 0.300 37 T C 0.580 175.420 174.700 0.234 0.000 0.989 37 T CA -0.835 61.410 62.100 0.241 0.000 1.139 37 T CB 0.398 69.388 68.868 0.204 0.000 0.920 37 T HN 0.531 nan 8.240 nan 0.000 0.537 38 E N 1.824 122.086 120.200 0.103 0.000 3.057 38 E HA 0.015 4.363 4.350 -0.004 0.000 0.210 38 E C 0.932 177.549 176.600 0.028 0.000 1.418 38 E CA 0.411 56.843 56.400 0.054 0.000 1.157 38 E CB -1.350 28.369 29.700 0.031 0.000 1.133 38 E HN 0.940 nan 8.360 nan 0.000 0.517 39 G N 0.145 108.961 108.800 0.027 0.000 2.512 39 G HA2 -0.027 3.930 3.960 -0.004 0.000 0.186 39 G HA3 -0.027 3.930 3.960 -0.004 0.000 0.186 39 G C -1.450 173.415 174.900 -0.058 0.000 1.189 39 G CA -0.831 44.252 45.100 -0.028 0.000 0.994 39 G HN 0.069 nan 8.290 nan 0.000 0.506 40 D N 1.365 121.684 120.400 -0.136 0.000 2.417 40 D HA 0.412 5.050 4.640 -0.004 0.000 0.250 40 D C -0.576 175.542 176.300 -0.305 0.000 1.166 40 D CA 0.685 54.602 54.000 -0.139 0.000 0.881 40 D CB 0.154 40.910 40.800 -0.073 0.000 1.164 40 D HN 0.272 nan 8.370 nan 0.000 0.467 41 H N 0.736 119.830 119.070 0.041 0.000 2.771 41 H HA 0.330 4.883 4.556 -0.004 0.000 0.361 41 H C 0.363 175.757 175.328 0.110 0.000 1.108 41 H CA -0.756 55.335 56.048 0.071 0.000 1.201 41 H CB 1.847 31.640 29.762 0.052 0.000 1.681 41 H HN 0.404 nan 8.280 nan 0.000 0.534 42 G N 1.485 110.445 108.800 0.267 0.000 2.441 42 G HA2 0.277 4.234 3.960 -0.004 0.000 0.243 42 G HA3 0.277 4.234 3.960 -0.004 0.000 0.243 42 G C -0.958 174.018 174.900 0.126 0.000 1.281 42 G CA -0.044 45.163 45.100 0.179 0.000 0.854 42 G HN 0.453 nan 8.290 nan 0.000 0.560 43 F N 2.586 122.327 119.950 -0.349 0.000 2.828 43 F HA 0.429 4.954 4.527 -0.004 0.000 0.355 43 F C -0.294 175.359 175.800 -0.245 0.000 1.200 43 F CA -0.855 56.984 58.000 -0.268 0.000 1.062 43 F CB 1.153 40.121 39.000 -0.053 0.000 1.351 43 F HN 0.698 nan 8.300 nan 0.000 0.504 44 H N 2.059 121.006 119.070 -0.206 0.000 2.985 44 H HA 0.648 5.201 4.556 -0.004 0.000 0.360 44 H C -1.259 173.956 175.328 -0.190 0.000 1.221 44 H CA -1.519 54.380 56.048 -0.248 0.000 1.121 44 H CB 1.704 31.204 29.762 -0.436 0.000 1.854 44 H HN 0.108 nan 8.280 nan 0.000 0.551 45 V N 1.633 121.536 119.914 -0.018 0.000 2.334 45 V HA 0.120 4.238 4.120 -0.004 0.000 0.267 45 V C 0.161 176.272 176.094 0.028 0.000 1.040 45 V CA -0.646 61.674 62.300 0.033 0.000 0.866 45 V CB -0.252 31.604 31.823 0.056 0.000 1.019 45 V HN 0.692 nan 8.190 nan 0.000 0.468 46 H N 3.248 122.344 119.070 0.044 0.000 2.764 46 H HA 0.079 4.632 4.556 -0.005 0.000 0.341 46 H C 1.002 176.326 175.328 -0.005 0.000 1.072 46 H CA 0.251 56.355 56.048 0.093 0.000 1.444 46 H CB 1.701 31.531 29.762 0.114 0.000 1.458 46 H HN 0.735 nan 8.280 nan 0.000 0.572 47 Q N 3.168 122.932 119.800 -0.059 0.000 2.096 47 Q HA -0.154 4.184 4.340 -0.004 0.000 0.208 47 Q C -0.336 175.406 176.000 -0.430 0.000 0.993 47 Q CA 1.548 57.156 55.803 -0.326 0.000 0.862 47 Q CB 0.166 28.533 28.738 -0.618 0.000 0.915 47 Q HN 0.439 nan 8.270 nan 0.000 0.416 48 F N -1.284 118.665 119.950 -0.001 0.000 2.421 48 F HA 0.379 4.906 4.527 -0.000 0.000 0.337 48 F C 1.092 176.879 175.800 -0.022 0.000 1.105 48 F CA -0.581 57.407 58.000 -0.020 0.000 1.049 48 F CB 1.433 40.433 39.000 0.001 0.000 1.139 48 F HN -0.037 nan 8.300 nan 0.000 0.479 49 G N 1.065 109.958 108.800 0.154 0.000 3.379 49 G HA2 0.123 4.080 3.960 -0.004 0.000 0.253 49 G HA3 0.123 4.080 3.960 -0.004 0.000 0.253 49 G C -0.554 174.377 174.900 0.051 0.000 1.262 49 G CA 0.140 45.276 45.100 0.060 0.000 0.959 49 G HN 0.607 nan 8.290 nan 0.000 0.524 50 D N -0.252 120.191 120.400 0.072 0.000 2.219 50 D HA -0.029 4.609 4.640 -0.004 0.000 0.191 50 D C -0.521 175.781 176.300 0.002 0.000 1.272 50 D CA -0.464 53.549 54.000 0.021 0.000 0.873 50 D CB 0.158 40.959 40.800 0.001 0.000 1.730 50 D HN 0.126 nan 8.370 nan 0.000 0.519 51 N N 1.395 120.096 118.700 0.001 0.000 3.085 51 N HA -0.019 4.718 4.740 -0.004 0.000 0.313 51 N C 1.351 176.852 175.510 -0.015 0.000 1.277 51 N CA 0.213 53.259 53.050 -0.006 0.000 1.150 51 N CB 0.314 38.797 38.487 -0.007 0.000 1.437 51 N HN 0.352 nan 8.380 nan 0.000 0.558 52 T N -3.100 111.441 114.554 -0.021 0.000 3.037 52 T HA -0.026 4.322 4.350 -0.004 0.000 0.252 52 T C 1.557 176.244 174.700 -0.021 0.000 1.073 52 T CA 0.176 62.263 62.100 -0.023 0.000 1.091 52 T CB 0.278 69.127 68.868 -0.031 0.000 0.935 52 T HN 0.177 nan 8.240 nan 0.000 0.488 53 Q N 1.136 120.924 119.800 -0.021 0.000 2.398 53 Q HA 0.415 4.752 4.340 -0.004 0.000 0.204 53 Q C 1.536 177.527 176.000 -0.015 0.000 0.932 53 Q CA 0.778 56.571 55.803 -0.017 0.000 0.916 53 Q CB 0.493 29.222 28.738 -0.015 0.000 1.024 53 Q HN 0.706 nan 8.270 nan 0.000 0.504 54 G N 0.480 109.271 108.800 -0.016 0.000 2.436 54 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.205 54 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.205 54 G C 0.408 175.295 174.900 -0.022 0.000 1.188 54 G CA -0.188 44.901 45.100 -0.019 0.000 1.267 54 G HN 0.221 nan 8.290 nan 0.000 0.536 55 c N 1.963 120.543 118.600 -0.033 0.000 2.562 55 c HA 0.330 4.897 4.570 -0.004 0.000 0.266 55 c C 3.045 177.108 174.090 -0.045 0.000 1.382 55 c CA 2.252 58.547 56.329 -0.056 0.000 1.742 55 c CB -1.342 41.116 42.510 -0.086 0.000 1.812 55 c HN 0.995 nan 8.230 nan 0.000 0.559 56 T N -2.707 111.836 114.554 -0.019 0.000 3.088 56 T HA 0.024 4.372 4.350 -0.004 0.000 0.259 56 T C 0.927 175.642 174.700 0.025 0.000 1.122 56 T CA 0.567 62.669 62.100 0.004 0.000 1.095 56 T CB 0.027 68.900 68.868 0.008 0.000 0.930 56 T HN 0.289 nan 8.240 nan 0.000 0.508 57 S N -0.089 115.619 115.700 0.014 0.000 2.640 57 S HA 0.560 5.027 4.470 -0.004 0.000 0.262 57 S C 1.359 176.008 174.600 0.082 0.000 1.232 57 S CA 0.159 58.373 58.200 0.022 0.000 0.988 57 S CB 0.523 63.719 63.200 -0.007 0.000 1.034 57 S HN 1.191 nan 8.310 nan 0.000 0.569 58 A N -0.749 122.168 122.820 0.162 0.000 3.688 58 A HA 0.048 4.365 4.320 -0.004 0.000 0.233 58 A C 1.639 179.482 177.584 0.432 0.000 0.905 58 A CA 1.101 53.299 52.037 0.270 0.000 1.744 58 A CB -2.622 16.471 19.000 0.155 0.000 0.863 58 A HN 2.563 nan 8.150 nan 0.000 0.743 59 G N -0.374 108.669 108.800 0.405 0.000 2.547 59 G HA2 -0.045 3.912 3.960 -0.004 0.000 0.271 59 G HA3 -0.045 3.912 3.960 -0.004 0.000 0.271 59 G C -1.528 173.592 174.900 0.367 0.000 1.209 59 G CA 1.205 46.547 45.100 0.404 0.000 0.959 59 G HN 1.448 nan 8.290 nan 0.000 0.563 60 P HA 0.342 nan 4.420 nan 0.000 0.287 60 P C -0.173 177.022 177.300 -0.175 0.000 1.296 60 P CA -0.602 62.498 63.100 0.001 0.000 0.811 60 P CB 0.443 32.094 31.700 -0.081 0.000 1.211 61 H N -1.023 117.725 119.070 -0.536 0.000 2.929 61 H HA -0.022 4.531 4.556 -0.004 0.000 0.358 61 H C -0.070 175.072 175.328 -0.310 0.000 1.111 61 H CA -0.456 55.254 56.048 -0.562 0.000 1.409 61 H CB 0.043 29.474 29.762 -0.552 0.000 1.373 61 H HN 0.292 nan 8.280 nan 0.000 0.610 62 F N 3.326 123.148 119.950 -0.214 0.000 2.494 62 F HA 0.020 4.544 4.527 -0.004 0.000 0.369 62 F C 0.201 175.895 175.800 -0.177 0.000 1.098 62 F CA -0.461 57.416 58.000 -0.205 0.000 1.154 62 F CB -0.199 38.701 39.000 -0.168 0.000 1.103 62 F HN 0.465 nan 8.300 nan 0.000 0.549 63 N N 8.592 127.103 118.700 -0.315 0.000 2.886 63 N HA 0.212 4.950 4.740 -0.004 0.000 0.285 63 N C -1.932 173.353 175.510 -0.374 0.000 1.706 63 N CA -1.426 51.414 53.050 -0.350 0.000 0.904 63 N CB 0.782 39.154 38.487 -0.191 0.000 1.224 63 N HN 0.344 nan 8.380 nan 0.000 0.488 64 P HA -0.122 nan 4.420 nan 0.000 0.215 64 P C 1.621 178.755 177.300 -0.277 0.000 1.157 64 P CA 0.640 63.505 63.100 -0.391 0.000 0.863 64 P CB 0.772 32.122 31.700 -0.582 0.000 0.787 65 L N -0.798 120.173 121.223 -0.420 0.000 1.900 65 L HA -0.141 4.196 4.340 -0.004 0.000 0.230 65 L C 0.729 177.528 176.870 -0.119 0.000 1.089 65 L CA 1.958 56.671 54.840 -0.212 0.000 0.807 65 L CB -0.794 41.127 42.059 -0.229 0.000 0.895 65 L HN -0.018 nan 8.230 nan 0.000 0.430 66 S N -1.511 114.129 115.700 -0.100 0.000 4.703 66 S HA 0.050 4.518 4.470 -0.004 0.000 0.037 66 S C -0.530 174.053 174.600 -0.028 0.000 0.861 66 S CA -0.377 57.795 58.200 -0.045 0.000 0.893 66 S CB -0.342 62.840 63.200 -0.030 0.000 0.338 66 S HN 0.225 nan 8.310 nan 0.000 0.804 67 K N 0.879 121.265 120.400 -0.025 0.000 2.450 67 K HA 0.614 4.931 4.320 -0.004 0.000 0.248 67 K C -0.214 176.348 176.600 -0.063 0.000 1.056 67 K CA -1.141 55.109 56.287 -0.061 0.000 0.974 67 K CB 0.538 32.958 32.500 -0.133 0.000 1.334 67 K HN 0.037 nan 8.250 nan 0.000 0.516 68 K N 0.545 120.842 120.400 -0.172 0.000 2.245 68 K HA 0.257 4.574 4.320 -0.004 0.000 0.234 68 K C -0.460 175.805 176.600 -0.559 0.000 1.021 68 K CA -0.723 55.434 56.287 -0.216 0.000 0.898 68 K CB 0.326 32.779 32.500 -0.079 0.000 1.163 68 K HN 0.545 nan 8.250 nan 0.000 0.459 69 H N -1.269 117.435 119.070 -0.610 0.000 2.732 69 H HA 0.444 4.997 4.556 -0.004 0.000 0.351 69 H C 0.251 175.440 175.328 -0.232 0.000 1.090 69 H CA 1.394 57.141 56.048 -0.502 0.000 1.431 69 H CB 0.653 30.334 29.762 -0.136 0.000 1.447 69 H HN 0.788 nan 8.280 nan 0.000 0.582 70 G N 1.807 110.216 108.800 -0.652 0.000 2.793 70 G HA2 0.470 4.428 3.960 -0.004 0.000 0.248 70 G HA3 0.470 4.428 3.960 -0.004 0.000 0.248 70 G C -0.409 174.242 174.900 -0.414 0.000 1.198 70 G CA -0.322 44.551 45.100 -0.379 0.000 0.865 70 G HN 0.885 nan 8.290 nan 0.000 0.534 71 G N -0.905 107.777 108.800 -0.196 0.000 2.509 71 G HA2 0.563 4.520 3.960 -0.004 0.000 0.328 71 G HA3 0.563 4.520 3.960 -0.004 0.000 0.328 71 G C -1.758 173.093 174.900 -0.082 0.000 1.194 71 G CA -1.101 43.936 45.100 -0.105 0.000 0.967 71 G HN 0.260 nan 8.290 nan 0.000 0.488 72 P HA -0.091 nan 4.420 nan 0.000 0.220 72 P C 1.500 178.792 177.300 -0.013 0.000 1.144 72 P CA 1.079 64.179 63.100 -0.000 0.000 0.800 72 P CB 0.321 32.045 31.700 0.039 0.000 0.772 73 K N -0.974 119.414 120.400 -0.020 0.000 2.137 73 K HA -0.027 4.291 4.320 -0.004 0.000 0.202 73 K C 1.311 177.893 176.600 -0.030 0.000 1.052 73 K CA 0.716 56.991 56.287 -0.020 0.000 0.961 73 K CB -0.750 31.742 32.500 -0.013 0.000 0.741 73 K HN 0.094 nan 8.250 nan 0.000 0.452 74 D N 0.137 120.508 120.400 -0.049 0.000 1.440 74 D HA -0.204 4.433 4.640 -0.004 0.000 0.325 74 D C 1.205 177.476 176.300 -0.048 0.000 1.491 74 D CA 1.548 55.514 54.000 -0.056 0.000 1.210 74 D CB 0.108 40.856 40.800 -0.086 0.000 2.353 74 D HN 0.188 nan 8.370 nan 0.000 0.734 75 E N -1.137 119.026 120.200 -0.061 0.000 2.476 75 E HA -0.032 4.316 4.350 -0.004 0.000 0.267 75 E C -0.758 175.795 176.600 -0.078 0.000 1.111 75 E CA -0.076 56.292 56.400 -0.054 0.000 1.903 75 E CB -0.165 29.507 29.700 -0.046 0.000 3.037 75 E HN 0.034 nan 8.360 nan 0.000 1.041 76 E N 1.978 122.124 120.200 -0.090 0.000 2.052 76 E HA 0.376 4.723 4.350 -0.004 0.000 0.283 76 E C -0.742 175.751 176.600 -0.178 0.000 1.071 76 E CA -0.089 56.239 56.400 -0.120 0.000 0.851 76 E CB 0.336 29.974 29.700 -0.102 0.000 1.066 76 E HN 0.283 nan 8.360 nan 0.000 0.396 77 R N 2.006 122.368 120.500 -0.231 0.000 2.828 77 R HA 0.305 4.643 4.340 -0.004 0.000 0.280 77 R C -1.182 174.924 176.300 -0.324 0.000 1.020 77 R CA -0.916 54.985 56.100 -0.333 0.000 0.855 77 R CB 0.355 30.503 30.300 -0.254 0.000 1.278 77 R HN 0.429 nan 8.270 nan 0.000 0.495 78 H N -0.075 118.898 119.070 -0.163 0.000 2.511 78 H HA 0.210 4.764 4.556 -0.003 0.000 0.346 78 H C 1.171 176.367 175.328 -0.220 0.000 1.128 78 H CA -0.456 55.490 56.048 -0.171 0.000 1.342 78 H CB 1.831 31.550 29.762 -0.072 0.000 1.470 78 H HN 0.327 nan 8.280 nan 0.000 0.546 79 V N 2.432 122.220 119.914 -0.210 0.000 2.324 79 V HA -0.267 3.850 4.120 -0.004 0.000 0.250 79 V C 2.416 178.460 176.094 -0.082 0.000 1.060 79 V CA 2.463 64.605 62.300 -0.264 0.000 1.042 79 V CB -0.896 30.536 31.823 -0.652 0.000 0.650 79 V HN 1.122 nan 8.190 nan 0.000 0.450 80 G N -0.284 108.487 108.800 -0.048 0.000 2.501 80 G HA2 -0.163 3.795 3.960 -0.004 0.000 0.220 80 G HA3 -0.163 3.795 3.960 -0.004 0.000 0.220 80 G C 0.354 175.222 174.900 -0.053 0.000 1.114 80 G CA 0.479 45.569 45.100 -0.018 0.000 0.757 80 G HN 0.535 nan 8.290 nan 0.000 0.559 81 D N 0.249 120.628 120.400 -0.034 0.000 2.336 81 D HA 0.322 4.959 4.640 -0.004 0.000 0.249 81 D C 0.372 176.711 176.300 0.066 0.000 1.213 81 D CA -0.272 53.729 54.000 0.001 0.000 0.870 81 D CB 1.819 42.500 40.800 -0.198 0.000 1.076 81 D HN -0.100 nan 8.370 nan 0.000 0.483 82 L N 1.556 122.881 121.223 0.170 0.000 2.966 82 L HA 0.268 4.606 4.340 -0.004 0.000 0.262 82 L C 1.498 178.514 176.870 0.242 0.000 1.165 82 L CA 0.198 55.154 54.840 0.193 0.000 0.978 82 L CB -0.081 42.117 42.059 0.231 0.000 1.337 82 L HN 0.685 nan 8.230 nan 0.000 0.563 83 G N 0.394 109.354 108.800 0.267 0.000 2.536 83 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.277 83 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.277 83 G C 0.213 175.273 174.900 0.266 0.000 1.155 83 G CA -0.015 45.236 45.100 0.251 0.000 0.960 83 G HN 0.249 nan 8.290 nan 0.000 0.544 84 N N -0.284 118.525 118.700 0.182 0.000 2.292 84 N HA 0.620 5.358 4.740 -0.004 0.000 0.303 84 N C -0.889 174.658 175.510 0.061 0.000 1.140 84 N CA -0.144 52.991 53.050 0.140 0.000 0.788 84 N CB 2.372 40.918 38.487 0.099 0.000 1.361 84 N HN 0.593 nan 8.380 nan 0.000 0.489 85 V N 0.776 120.705 119.914 0.026 0.000 2.487 85 V HA 0.343 4.461 4.120 -0.004 0.000 0.298 85 V C 0.184 176.286 176.094 0.014 0.000 1.028 85 V CA -0.614 61.638 62.300 -0.081 0.000 0.860 85 V CB 1.730 33.398 31.823 -0.258 0.000 0.991 85 V HN 0.562 nan 8.190 nan 0.000 0.427 86 T N 4.767 119.313 114.554 -0.014 0.000 2.738 86 T HA 0.641 4.989 4.350 -0.004 0.000 0.298 86 T C 0.404 175.116 174.700 0.021 0.000 0.962 86 T CA 0.169 62.276 62.100 0.011 0.000 0.972 86 T CB 0.955 69.819 68.868 -0.006 0.000 0.928 86 T HN 0.963 nan 8.240 nan 0.000 0.474 87 A N 4.108 126.971 122.820 0.070 0.000 2.301 87 A HA 0.774 5.092 4.320 -0.004 0.000 0.287 87 A C 0.100 177.704 177.584 0.034 0.000 1.274 87 A CA -0.606 51.468 52.037 0.061 0.000 0.865 87 A CB 0.439 19.510 19.000 0.118 0.000 1.324 87 A HN 0.869 nan 8.150 nan 0.000 0.508 88 D N -2.579 117.837 120.400 0.027 0.000 2.714 88 D HA 0.480 5.118 4.640 -0.004 0.000 0.278 88 D C -0.685 175.627 176.300 0.019 0.000 1.102 88 D CA -0.738 53.271 54.000 0.016 0.000 1.108 88 D CB 0.762 41.565 40.800 0.005 0.000 1.444 88 D HN 0.188 nan 8.370 nan 0.000 0.568 89 K N -1.040 119.367 120.400 0.012 0.000 2.706 89 K HA 0.226 4.543 4.320 -0.004 0.000 0.217 89 K C -0.418 176.189 176.600 0.011 0.000 1.019 89 K CA 0.121 56.416 56.287 0.013 0.000 1.181 89 K CB -0.594 31.912 32.500 0.010 0.000 0.940 89 K HN 0.313 nan 8.250 nan 0.000 0.491 90 N N -0.834 117.871 118.700 0.010 0.000 2.722 90 N HA 0.126 4.864 4.740 -0.004 0.000 0.242 90 N C 0.159 175.671 175.510 0.004 0.000 1.398 90 N CA -0.155 52.898 53.050 0.005 0.000 0.755 90 N CB 0.713 39.201 38.487 0.001 0.000 1.268 90 N HN 0.110 nan 8.380 nan 0.000 0.522 91 G N 0.934 109.739 108.800 0.008 0.000 3.156 91 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.352 91 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.352 91 G C 0.303 175.196 174.900 -0.011 0.000 0.772 91 G CA 1.411 46.513 45.100 0.004 0.000 0.650 91 G HN 0.537 nan 8.290 nan 0.000 0.646 92 V N -1.097 118.811 119.914 -0.009 0.000 2.417 92 V HA 0.843 4.961 4.120 -0.004 0.000 0.291 92 V C -0.025 176.055 176.094 -0.024 0.000 1.024 92 V CA -0.392 61.894 62.300 -0.022 0.000 0.861 92 V CB 1.526 33.336 31.823 -0.022 0.000 0.985 92 V HN 0.910 nan 8.190 nan 0.000 0.436 93 A N 7.370 130.162 122.820 -0.046 0.000 2.291 93 A HA 0.814 5.131 4.320 -0.004 0.000 0.311 93 A C -0.808 176.721 177.584 -0.091 0.000 1.224 93 A CA -0.539 51.458 52.037 -0.067 0.000 0.821 93 A CB 0.749 19.697 19.000 -0.086 0.000 1.172 93 A HN 1.197 nan 8.150 nan 0.000 0.494 94 I N 2.313 122.833 120.570 -0.083 0.000 2.697 94 I HA 0.285 4.452 4.170 -0.004 0.000 0.279 94 I C -0.195 175.868 176.117 -0.090 0.000 1.171 94 I CA -1.175 60.079 61.300 -0.076 0.000 1.135 94 I CB 0.351 38.323 38.000 -0.047 0.000 1.445 94 I HN 0.134 nan 8.210 nan 0.000 0.541 95 V N 3.869 123.704 119.914 -0.131 0.000 2.493 95 V HA 0.084 4.201 4.120 -0.004 0.000 0.292 95 V C 0.227 176.252 176.094 -0.114 0.000 1.016 95 V CA 0.612 62.817 62.300 -0.160 0.000 1.097 95 V CB 0.457 32.113 31.823 -0.278 0.000 0.947 95 V HN 0.640 nan 8.190 nan 0.000 0.479 96 D N 5.245 125.591 120.400 -0.090 0.000 2.629 96 D HA 0.535 5.173 4.640 -0.004 0.000 0.250 96 D C -0.969 175.306 176.300 -0.041 0.000 1.126 96 D CA -0.280 53.686 54.000 -0.057 0.000 0.852 96 D CB 2.031 42.808 40.800 -0.038 0.000 1.335 96 D HN 0.540 nan 8.370 nan 0.000 0.518 97 I N 1.762 122.319 120.570 -0.021 0.000 2.827 97 I HA 0.536 4.704 4.170 -0.004 0.000 0.298 97 I C -2.178 173.956 176.117 0.028 0.000 1.235 97 I CA -0.663 60.646 61.300 0.016 0.000 1.021 97 I CB 2.276 40.309 38.000 0.055 0.000 1.259 97 I HN 0.153 nan 8.210 nan 0.000 0.427 98 V N 5.642 125.580 119.914 0.041 0.000 2.531 98 V HA 0.679 4.796 4.120 -0.004 0.000 0.301 98 V C -1.589 174.542 176.094 0.061 0.000 1.034 98 V CA 0.165 62.495 62.300 0.049 0.000 0.865 98 V CB 1.974 33.818 31.823 0.036 0.000 0.995 98 V HN 0.968 nan 8.190 nan 0.000 0.424 99 D N 5.710 126.158 120.400 0.079 0.000 2.753 99 D HA 0.605 5.243 4.640 -0.004 0.000 0.224 99 D C -2.229 174.122 176.300 0.083 0.000 1.213 99 D CA -0.961 53.086 54.000 0.078 0.000 0.833 99 D CB 3.472 44.326 40.800 0.091 0.000 1.607 99 D HN 0.303 nan 8.370 nan 0.000 0.463 100 P HA 0.033 nan 4.420 nan 0.000 0.217 100 P C 1.558 178.913 177.300 0.091 0.000 1.154 100 P CA 0.493 63.635 63.100 0.071 0.000 0.841 100 P CB 0.561 32.292 31.700 0.052 0.000 0.790 101 L N -0.064 121.212 121.223 0.088 0.000 2.042 101 L HA -0.088 4.250 4.340 -0.004 0.000 0.210 101 L C 1.661 178.625 176.870 0.156 0.000 1.076 101 L CA 0.745 55.649 54.840 0.107 0.000 0.749 101 L CB -0.984 41.097 42.059 0.038 0.000 0.893 101 L HN -0.004 nan 8.230 nan 0.000 0.432 102 I N -2.302 118.357 120.570 0.149 0.000 3.246 102 I HA 0.272 4.439 4.170 -0.004 0.000 0.280 102 I C 0.284 176.505 176.117 0.174 0.000 1.239 102 I CA 0.326 61.735 61.300 0.182 0.000 1.336 102 I CB 0.762 38.878 38.000 0.194 0.000 1.383 102 I HN 0.143 nan 8.210 nan 0.000 0.617 103 S N 2.986 118.775 115.700 0.149 0.000 2.686 103 S HA 0.499 4.966 4.470 -0.004 0.000 0.273 103 S C -1.128 173.503 174.600 0.051 0.000 1.060 103 S CA -0.776 57.488 58.200 0.107 0.000 0.845 103 S CB 0.338 63.611 63.200 0.122 0.000 1.086 103 S HN 0.849 nan 8.310 nan 0.000 0.461 104 L N 1.531 122.767 121.223 0.022 0.000 2.913 104 L HA 0.864 5.202 4.340 -0.004 0.000 0.283 104 L C -0.135 176.725 176.870 -0.016 0.000 1.336 104 L CA -0.506 54.321 54.840 -0.023 0.000 0.815 104 L CB 0.411 42.437 42.059 -0.055 0.000 1.188 104 L HN 0.605 nan 8.230 nan 0.000 0.551 105 S N -0.300 115.398 115.700 -0.002 0.000 2.732 105 S HA 0.569 5.037 4.470 -0.004 0.000 0.276 105 S C -0.392 174.213 174.600 0.008 0.000 0.917 105 S CA 0.188 58.386 58.200 -0.003 0.000 0.985 105 S CB 0.599 63.797 63.200 -0.005 0.000 1.244 105 S HN 1.540 nan 8.310 nan 0.000 0.458 106 G N 2.160 110.961 108.800 0.002 0.000 2.710 106 G HA2 -0.079 3.879 3.960 -0.004 0.000 0.668 106 G HA3 -0.079 3.879 3.960 -0.004 0.000 0.668 106 G C 0.213 175.127 174.900 0.023 0.000 1.320 106 G CA 0.946 46.039 45.100 -0.011 0.000 0.860 106 G HN 1.455 nan 8.290 nan 0.000 0.538 107 E N -1.364 118.832 120.200 -0.007 0.000 2.274 107 E HA -0.026 4.321 4.350 -0.004 0.000 0.194 107 E C 0.681 177.534 176.600 0.422 0.000 0.996 107 E CA 1.220 57.696 56.400 0.127 0.000 0.840 107 E CB -0.013 29.733 29.700 0.076 0.000 0.772 107 E HN 0.496 nan 8.360 nan 0.000 0.491 108 Y N 1.681 122.075 120.300 0.156 0.000 2.867 108 Y HA 0.368 4.916 4.550 -0.004 0.000 0.351 108 Y C 0.057 176.125 175.900 0.281 0.000 1.046 108 Y CA -1.415 56.843 58.100 0.263 0.000 1.520 108 Y CB -0.370 38.147 38.460 0.096 0.000 1.337 108 Y HN -0.045 nan 8.280 nan 0.000 0.525 109 S N 1.275 117.150 115.700 0.292 0.000 2.499 109 S HA 0.399 4.867 4.470 -0.004 0.000 0.279 109 S C 1.018 175.547 174.600 -0.118 0.000 1.219 109 S CA -0.626 57.618 58.200 0.073 0.000 1.062 109 S CB 0.344 63.547 63.200 0.006 0.000 0.978 109 S HN 0.473 nan 8.310 nan 0.000 0.489 110 I N 3.906 124.391 120.570 -0.142 0.000 3.875 110 I HA 0.391 4.559 4.170 -0.004 0.000 0.329 110 I C 0.497 176.446 176.117 -0.281 0.000 1.295 110 I CA -0.464 60.681 61.300 -0.260 0.000 1.129 110 I CB -0.189 37.679 38.000 -0.220 0.000 1.008 110 I HN 0.559 nan 8.210 nan 0.000 0.413 111 I N 0.378 120.814 120.570 -0.223 0.000 2.416 111 I HA 0.628 4.796 4.170 -0.004 0.000 0.288 111 I C 0.784 176.808 176.117 -0.154 0.000 1.051 111 I CA 0.331 61.522 61.300 -0.182 0.000 1.375 111 I CB 0.678 38.593 38.000 -0.141 0.000 1.407 111 I HN 0.364 nan 8.210 nan 0.000 0.516 112 G N 4.901 113.622 108.800 -0.131 0.000 2.130 112 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.216 112 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.216 112 G C 0.078 174.923 174.900 -0.091 0.000 0.999 112 G CA -0.239 44.806 45.100 -0.092 0.000 0.686 112 G HN 0.797 nan 8.290 nan 0.000 0.515 113 R N -0.791 119.632 120.500 -0.129 0.000 2.960 113 R HA 0.785 5.123 4.340 -0.004 0.000 0.249 113 R C -0.338 175.923 176.300 -0.065 0.000 1.192 113 R CA -0.277 55.751 56.100 -0.120 0.000 1.035 113 R CB 1.052 31.203 30.300 -0.248 0.000 1.234 113 R HN 0.182 nan 8.270 nan 0.000 0.493 114 T N 0.380 114.925 114.554 -0.015 0.000 2.855 114 T HA 0.455 4.802 4.350 -0.004 0.000 0.281 114 T C -0.250 174.459 174.700 0.016 0.000 1.007 114 T CA -0.846 61.259 62.100 0.008 0.000 1.009 114 T CB 1.271 70.155 68.868 0.027 0.000 0.983 114 T HN 0.096 nan 8.240 nan 0.000 0.455 115 M N 2.965 122.560 119.600 -0.008 0.000 2.180 115 M HA 0.498 4.975 4.480 -0.004 0.000 0.350 115 M C -0.889 175.354 176.300 -0.096 0.000 1.125 115 M CA -0.760 54.507 55.300 -0.054 0.000 1.031 115 M CB 1.293 33.896 32.600 0.005 0.000 1.623 115 M HN 0.435 nan 8.290 nan 0.000 0.451 116 V N 3.868 123.674 119.914 -0.181 0.000 2.656 116 V HA 0.580 4.698 4.120 -0.004 0.000 0.307 116 V C -0.967 174.977 176.094 -0.251 0.000 1.051 116 V CA -0.817 61.322 62.300 -0.268 0.000 0.893 116 V CB 2.768 34.291 31.823 -0.500 0.000 0.999 116 V HN 0.604 nan 8.190 nan 0.000 0.426 117 V N 5.495 125.313 119.914 -0.160 0.000 2.443 117 V HA 0.582 4.699 4.120 -0.004 0.000 0.293 117 V C -0.459 175.571 176.094 -0.107 0.000 1.021 117 V CA -0.272 62.046 62.300 0.031 0.000 0.848 117 V CB 1.286 33.184 31.823 0.124 0.000 0.998 117 V HN 0.922 nan 8.190 nan 0.000 0.424 118 H N 4.069 123.181 119.070 0.070 0.000 2.585 118 H HA 0.512 5.066 4.556 -0.005 0.000 0.338 118 H C -0.131 175.306 175.328 0.182 0.000 1.295 118 H CA -0.597 55.514 56.048 0.105 0.000 1.356 118 H CB 1.915 31.763 29.762 0.142 0.000 1.736 118 H HN 0.545 nan 8.280 nan 0.000 0.629 119 E N 0.483 120.887 120.200 0.339 0.000 2.476 119 E HA 0.154 4.501 4.350 -0.004 0.000 0.196 119 E C -0.385 176.415 176.600 0.334 0.000 1.029 119 E CA 0.132 56.776 56.400 0.406 0.000 0.896 119 E CB 0.411 30.249 29.700 0.230 0.000 1.012 119 E HN 0.390 nan 8.360 nan 0.000 0.475 120 K N 0.265 120.797 120.400 0.220 0.000 2.385 120 K HA 0.455 4.773 4.320 -0.004 0.000 0.248 120 K C -2.737 173.897 176.600 0.057 0.000 0.955 120 K CA -2.328 53.996 56.287 0.062 0.000 0.816 120 K CB 1.956 34.483 32.500 0.045 0.000 1.250 120 K HN -0.224 nan 8.250 nan 0.000 0.434 121 P HA -0.077 nan 4.420 nan 0.000 0.269 121 P C -1.174 176.172 177.300 0.077 0.000 1.217 121 P CA 0.013 63.122 63.100 0.015 0.000 0.783 121 P CB 0.442 32.126 31.700 -0.027 0.000 0.898 122 D N 0.852 121.328 120.400 0.127 0.000 2.217 122 D HA 0.118 4.755 4.640 -0.004 0.000 0.243 122 D C 0.122 176.514 176.300 0.153 0.000 1.054 122 D CA -0.305 53.811 54.000 0.193 0.000 0.838 122 D CB 0.743 41.765 40.800 0.371 0.000 1.162 122 D HN 0.164 nan 8.370 nan 0.000 0.472 123 D N 2.170 122.651 120.400 0.134 0.000 2.178 123 D HA -0.037 4.601 4.640 -0.004 0.000 0.201 123 D C 1.090 177.459 176.300 0.116 0.000 0.980 123 D CA 1.082 55.142 54.000 0.100 0.000 0.842 123 D CB 0.048 40.894 40.800 0.077 0.000 0.948 123 D HN 0.457 nan 8.370 nan 0.000 0.472 124 L N -2.620 118.723 121.223 0.199 0.000 5.044 124 L HA -0.256 4.082 4.340 -0.004 0.000 0.412 124 L C 1.162 178.088 176.870 0.092 0.000 0.971 124 L CA 0.214 55.125 54.840 0.119 0.000 1.411 124 L CB -1.495 40.603 42.059 0.064 0.000 1.884 124 L HN 0.304 nan 8.230 nan 0.000 0.631 125 G N -0.090 108.808 108.800 0.163 0.000 2.134 125 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.209 125 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.209 125 G C 0.195 175.121 174.900 0.043 0.000 0.993 125 G CA 0.213 45.377 45.100 0.107 0.000 0.669 125 G HN 0.340 nan 8.290 nan 0.000 0.519 126 R N 0.233 120.756 120.500 0.039 0.000 2.748 126 R HA 0.448 4.785 4.340 -0.004 0.000 0.283 126 R C 1.456 177.767 176.300 0.018 0.000 1.507 126 R CA 0.431 56.542 56.100 0.019 0.000 1.666 126 R CB -0.164 30.143 30.300 0.011 0.000 1.237 126 R HN 0.272 nan 8.270 nan 0.000 0.633 127 G N -0.902 107.908 108.800 0.017 0.000 2.559 127 G HA2 0.150 4.107 3.960 -0.004 0.000 0.209 127 G HA3 0.150 4.107 3.960 -0.004 0.000 0.209 127 G C 0.908 175.811 174.900 0.005 0.000 1.151 127 G CA 0.800 45.907 45.100 0.012 0.000 0.824 127 G HN 0.620 nan 8.290 nan 0.000 0.543 128 G N 0.006 108.808 108.800 0.003 0.000 2.213 128 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.226 128 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.226 128 G C 0.268 175.167 174.900 -0.002 0.000 0.992 128 G CA 0.575 45.675 45.100 0.000 0.000 0.632 128 G HN 1.067 nan 8.290 nan 0.000 0.511 129 N N -0.030 118.669 118.700 -0.002 0.000 2.545 129 N HA 0.575 5.312 4.740 -0.004 0.000 0.289 129 N C 1.053 176.558 175.510 -0.008 0.000 1.279 129 N CA -0.044 53.003 53.050 -0.006 0.000 0.824 129 N CB 0.881 39.364 38.487 -0.006 0.000 1.395 129 N HN 0.060 nan 8.380 nan 0.000 0.526 130 E N -0.346 119.848 120.200 -0.011 0.000 2.112 130 E HA -0.094 4.253 4.350 -0.004 0.000 0.190 130 E C 1.118 177.704 176.600 -0.023 0.000 0.979 130 E CA 1.167 57.559 56.400 -0.014 0.000 0.814 130 E CB -0.543 29.149 29.700 -0.012 0.000 0.762 130 E HN 0.776 nan 8.360 nan 0.000 0.460 131 E N 0.693 120.876 120.200 -0.030 0.000 2.409 131 E HA -0.018 4.329 4.350 -0.004 0.000 0.198 131 E C 1.733 178.290 176.600 -0.072 0.000 1.024 131 E CA 0.722 57.091 56.400 -0.052 0.000 0.861 131 E CB -0.277 29.395 29.700 -0.047 0.000 0.788 131 E HN 0.175 nan 8.360 nan 0.000 0.521 132 S N -1.370 114.307 115.700 -0.039 0.000 2.436 132 S HA -0.073 4.394 4.470 -0.004 0.000 0.228 132 S C 1.723 176.323 174.600 -0.000 0.000 1.014 132 S CA 1.367 59.553 58.200 -0.024 0.000 0.950 132 S CB -0.190 63.011 63.200 0.002 0.000 0.784 132 S HN 0.491 nan 8.310 nan 0.000 0.504 133 T N -1.170 113.383 114.554 -0.001 0.000 3.145 133 T HA 0.346 4.694 4.350 -0.004 0.000 0.255 133 T C 1.128 175.851 174.700 0.037 0.000 1.039 133 T CA -0.297 61.820 62.100 0.027 0.000 0.928 133 T CB 0.125 68.996 68.868 0.006 0.000 1.029 133 T HN 0.100 nan 8.240 nan 0.000 0.554 134 K N 0.382 120.768 120.400 -0.022 0.000 2.401 134 K HA 0.309 4.627 4.320 -0.004 0.000 0.230 134 K C 1.086 177.561 176.600 -0.207 0.000 1.183 134 K CA 0.409 56.671 56.287 -0.042 0.000 0.798 134 K CB -0.202 32.244 32.500 -0.090 0.000 1.455 134 K HN 0.186 nan 8.250 nan 0.000 0.430 135 T N -0.878 113.438 114.554 -0.397 0.000 2.990 135 T HA 0.357 4.704 4.350 -0.004 0.000 0.296 135 T C 0.891 175.087 174.700 -0.840 0.000 1.189 135 T CA 0.037 61.790 62.100 -0.577 0.000 0.938 135 T CB 0.934 69.626 68.868 -0.293 0.000 1.994 135 T HN 0.403 nan 8.240 nan 0.000 0.584 136 G N -0.497 107.981 108.800 -0.536 0.000 3.651 136 G HA2 0.215 4.172 3.960 -0.004 0.000 0.267 136 G HA3 0.215 4.172 3.960 -0.004 0.000 0.267 136 G C 0.414 175.259 174.900 -0.091 0.000 1.009 136 G CA -0.114 44.770 45.100 -0.361 0.000 0.866 136 G HN 0.649 nan 8.290 nan 0.000 0.488 137 N N -0.869 117.748 118.700 -0.137 0.000 2.979 137 N HA -0.221 4.517 4.740 -0.004 0.000 0.234 137 N C 1.668 177.156 175.510 -0.038 0.000 0.938 137 N CA 0.958 53.967 53.050 -0.068 0.000 0.961 137 N CB -1.250 37.221 38.487 -0.027 0.000 1.089 137 N HN 0.478 nan 8.380 nan 0.000 0.576 138 A N 0.583 123.373 122.820 -0.050 0.000 2.019 138 A HA 0.150 4.467 4.320 -0.004 0.000 0.219 138 A C 2.299 179.885 177.584 0.004 0.000 1.164 138 A CA 2.490 54.519 52.037 -0.014 0.000 0.644 138 A CB -0.969 18.022 19.000 -0.015 0.000 0.805 138 A HN 0.672 nan 8.150 nan 0.000 0.449 139 G N 0.046 108.788 108.800 -0.097 0.000 3.566 139 G HA2 -0.410 3.547 3.960 -0.004 0.000 0.282 139 G HA3 -0.410 3.547 3.960 -0.004 0.000 0.282 139 G C 1.097 176.160 174.900 0.272 0.000 1.220 139 G CA 1.590 46.721 45.100 0.052 0.000 1.031 139 G HN 0.636 nan 8.290 nan 0.000 0.771 140 S N -0.402 115.437 115.700 0.233 0.000 2.608 140 S HA 0.527 4.995 4.470 -0.004 0.000 0.261 140 S C 0.516 175.255 174.600 0.233 0.000 1.314 140 S CA -0.281 58.029 58.200 0.183 0.000 0.992 140 S CB 0.811 64.077 63.200 0.111 0.000 0.935 140 S HN 0.484 nan 8.310 nan 0.000 0.564 141 R N 1.090 121.629 120.500 0.065 0.000 2.320 141 R HA 0.326 4.663 4.340 -0.004 0.000 0.319 141 R C -0.425 175.829 176.300 -0.077 0.000 0.969 141 R CA -0.558 55.471 56.100 -0.118 0.000 0.857 141 R CB 0.663 30.833 30.300 -0.218 0.000 1.160 141 R HN 0.324 nan 8.270 nan 0.000 0.491 142 L N 1.533 122.706 121.223 -0.083 0.000 2.567 142 L HA 0.396 4.734 4.340 -0.004 0.000 0.225 142 L C 0.180 177.008 176.870 -0.069 0.000 1.119 142 L CA 0.542 55.347 54.840 -0.058 0.000 0.871 142 L CB -0.103 41.925 42.059 -0.053 0.000 1.036 142 L HN 0.762 nan 8.230 nan 0.000 0.459 143 A N -1.724 121.046 122.820 -0.085 0.000 2.572 143 A HA 0.502 4.819 4.320 -0.004 0.000 0.303 143 A C -1.399 176.138 177.584 -0.078 0.000 1.059 143 A CA -0.598 51.403 52.037 -0.060 0.000 0.788 143 A CB 0.323 19.298 19.000 -0.042 0.000 1.282 143 A HN -0.045 nan 8.150 nan 0.000 0.397 144 c N 0.759 119.321 118.600 -0.064 0.000 2.634 144 c HA 1.019 5.587 4.570 -0.004 0.000 0.313 144 c C 0.489 174.562 174.090 -0.027 0.000 1.198 144 c CA 0.546 56.838 56.329 -0.063 0.000 1.605 144 c CB 1.656 44.134 42.510 -0.054 0.000 2.196 144 c HN 1.860 nan 8.230 nan 0.000 0.486 145 G N 2.086 110.875 108.800 -0.019 0.000 2.768 145 G HA2 0.538 4.495 3.960 -0.004 0.000 0.297 145 G HA3 0.538 4.495 3.960 -0.004 0.000 0.297 145 G C -1.538 173.359 174.900 -0.004 0.000 1.430 145 G CA -0.230 44.868 45.100 -0.003 0.000 1.030 145 G HN 0.666 nan 8.290 nan 0.000 0.553 146 V N 2.241 122.150 119.914 -0.009 0.000 2.834 146 V HA 0.392 4.510 4.120 -0.004 0.000 0.301 146 V C 0.473 176.548 176.094 -0.032 0.000 1.066 146 V CA -0.390 61.897 62.300 -0.021 0.000 1.052 146 V CB 1.549 33.360 31.823 -0.020 0.000 1.021 146 V HN 0.586 nan 8.190 nan 0.000 0.480 147 I N 3.329 123.856 120.570 -0.072 0.000 2.304 147 I HA 0.525 4.693 4.170 -0.004 0.000 0.291 147 I C 0.756 176.806 176.117 -0.110 0.000 1.018 147 I CA 0.251 61.478 61.300 -0.121 0.000 1.260 147 I CB 1.021 38.858 38.000 -0.271 0.000 1.390 147 I HN 0.719 nan 8.210 nan 0.000 0.475 148 G N 6.145 114.901 108.800 -0.072 0.000 2.453 148 G HA2 0.704 4.662 3.960 -0.004 0.000 0.323 148 G HA3 0.704 4.662 3.960 -0.004 0.000 0.323 148 G C -0.585 174.291 174.900 -0.040 0.000 1.198 148 G CA -0.735 44.335 45.100 -0.050 0.000 0.959 148 G HN 0.411 nan 8.290 nan 0.000 0.482 149 I N 1.004 121.555 120.570 -0.031 0.000 2.692 149 I HA 0.420 4.587 4.170 -0.004 0.000 0.284 149 I C 0.897 177.024 176.117 0.017 0.000 1.159 149 I CA 0.644 61.938 61.300 -0.011 0.000 1.423 149 I CB 1.222 39.215 38.000 -0.012 0.000 1.380 149 I HN 0.635 nan 8.210 nan 0.000 0.580 150 A N 4.129 126.971 122.820 0.036 0.000 2.552 150 A HA 0.975 5.293 4.320 -0.004 0.000 0.288 150 A C -0.496 177.118 177.584 0.049 0.000 1.193 150 A CA -0.578 51.491 52.037 0.053 0.000 0.713 150 A CB 1.681 20.733 19.000 0.088 0.000 1.305 150 A HN 0.535 nan 8.150 nan 0.000 0.424 151 K N 0.000 120.430 120.400 0.050 0.000 2.780 151 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 151 K CA 0.000 56.311 56.287 0.040 0.000 0.838 151 K CB 0.000 32.522 32.500 0.036 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543