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 3iwv_1_B DATA FIRST_RESID 3 DATA SEQUENCE ATLLSPLSTH VLNIAQGVPG ANMTIVLHRL DPVSSAWNIL TTGITNDDGR DATA SEQUENCE CPGLITKENF IAGVYKMRFE TGKYWDALGE TCFYPYVEIV FTITNTSQHY DATA SEQUENCE HVPLLLSRFS YSTTRGS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.582 177.584 -0.003 0.000 1.274 3 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 3 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 4 T N 1.138 115.688 114.554 -0.006 0.000 2.902 4 T HA 0.436 4.785 4.350 -0.002 0.000 0.301 4 T C 0.240 174.938 174.700 -0.003 0.000 1.012 4 T CA 0.014 62.111 62.100 -0.006 0.000 1.151 4 T CB -0.120 68.742 68.868 -0.010 0.000 0.946 4 T HN 0.559 nan 8.240 nan 0.000 0.542 5 L N 3.614 124.838 121.223 0.001 0.000 2.313 5 L HA 0.349 4.688 4.340 -0.002 0.000 0.282 5 L C 0.123 176.995 176.870 0.004 0.000 1.092 5 L CA -0.560 54.283 54.840 0.005 0.000 0.831 5 L CB 0.479 42.543 42.059 0.008 0.000 1.159 5 L HN 0.546 nan 8.230 nan 0.000 0.442 6 L N 3.338 124.566 121.223 0.007 0.000 2.272 6 L HA 0.273 4.612 4.340 -0.002 0.000 0.289 6 L C 0.637 177.520 176.870 0.021 0.000 1.032 6 L CA -0.224 54.622 54.840 0.010 0.000 0.810 6 L CB 1.707 43.764 42.059 -0.003 0.000 1.205 6 L HN 0.564 nan 8.230 nan 0.000 0.422 7 S N 4.685 120.391 115.700 0.011 0.000 2.593 7 S HA 0.057 4.525 4.470 -0.002 0.000 0.300 7 S C -1.218 173.362 174.600 -0.033 0.000 1.267 7 S CA -0.861 57.321 58.200 -0.031 0.000 1.065 7 S CB 0.617 63.790 63.200 -0.046 0.000 0.807 7 S HN 0.470 nan 8.310 nan 0.000 0.499 8 P HA 0.116 nan 4.420 nan 0.000 0.237 8 P C -0.202 176.680 177.300 -0.697 0.000 1.178 8 P CA 0.229 63.141 63.100 -0.314 0.000 0.766 8 P CB 0.023 31.467 31.700 -0.427 0.000 0.876 9 L N 0.420 121.272 121.223 -0.617 0.000 2.349 9 L HA 0.499 4.838 4.340 -0.002 0.000 0.278 9 L C -0.247 176.491 176.870 -0.221 0.000 0.996 9 L CA -0.863 53.670 54.840 -0.512 0.000 0.825 9 L CB 1.581 43.345 42.059 -0.492 0.000 1.243 9 L HN -0.162 nan 8.230 nan 0.000 0.412 10 S N 2.484 118.115 115.700 -0.115 0.000 2.638 10 S HA 0.919 5.388 4.470 -0.002 0.000 0.302 10 S C -0.316 174.314 174.600 0.051 0.000 1.096 10 S CA -0.523 57.748 58.200 0.119 0.000 0.953 10 S CB 2.041 65.479 63.200 0.397 0.000 1.107 10 S HN 0.744 nan 8.310 nan 0.000 0.503 11 T N -0.392 114.212 114.554 0.083 0.000 2.812 11 T HA 0.550 4.899 4.350 -0.002 0.000 0.294 11 T C -2.086 172.731 174.700 0.196 0.000 1.159 11 T CA -0.511 61.580 62.100 -0.015 0.000 1.008 11 T CB 1.446 70.358 68.868 0.072 0.000 1.289 11 T HN 0.898 nan 8.240 nan 0.000 0.514 12 H N 0.720 119.798 119.070 0.013 0.000 3.154 12 H HA 0.506 5.061 4.556 -0.002 0.000 0.330 12 H C -2.119 173.205 175.328 -0.008 0.000 1.033 12 H CA -0.467 55.628 56.048 0.077 0.000 1.393 12 H CB 1.264 31.151 29.762 0.207 0.000 1.951 12 H HN 0.418 nan 8.280 nan 0.000 0.466 13 V N 6.490 126.215 119.914 -0.314 0.000 2.398 13 V HA 0.327 4.446 4.120 -0.002 0.000 0.286 13 V C -0.218 175.538 176.094 -0.564 0.000 1.026 13 V CA -0.641 61.418 62.300 -0.401 0.000 0.868 13 V CB 1.598 33.252 31.823 -0.281 0.000 0.982 13 V HN 0.511 nan 8.190 nan 0.000 0.443 14 L N 4.832 125.769 121.223 -0.476 0.000 2.349 14 L HA 0.561 4.899 4.340 -0.002 0.000 0.278 14 L C -0.068 176.706 176.870 -0.160 0.000 0.996 14 L CA -0.202 54.439 54.840 -0.332 0.000 0.825 14 L CB 1.709 43.618 42.059 -0.249 0.000 1.243 14 L HN 0.638 nan 8.230 nan 0.000 0.412 15 N N 5.414 124.063 118.700 -0.085 0.000 2.415 15 N HA 0.119 4.858 4.740 -0.002 0.000 0.246 15 N C 0.716 176.293 175.510 0.112 0.000 1.078 15 N CA -0.198 52.876 53.050 0.040 0.000 0.942 15 N CB 0.724 39.245 38.487 0.057 0.000 1.140 15 N HN 0.758 nan 8.380 nan 0.000 0.501 16 I N 0.821 121.478 120.570 0.146 0.000 3.684 16 I HA 0.219 4.388 4.170 -0.002 0.000 0.304 16 I C 1.144 177.353 176.117 0.154 0.000 1.278 16 I CA 0.010 61.386 61.300 0.127 0.000 1.272 16 I CB 0.139 38.201 38.000 0.102 0.000 1.029 16 I HN 0.306 nan 8.210 nan 0.000 0.458 17 A N 1.211 124.168 122.820 0.227 0.000 1.984 17 A HA 0.062 4.381 4.320 -0.002 0.000 0.214 17 A C 2.153 179.845 177.584 0.180 0.000 1.173 17 A CA 0.667 52.834 52.037 0.216 0.000 0.673 17 A CB -0.171 19.013 19.000 0.308 0.000 0.830 17 A HN 0.577 nan 8.150 nan 0.000 0.453 18 Q N -1.379 118.533 119.800 0.186 0.000 2.319 18 Q HA 0.291 4.630 4.340 -0.002 0.000 0.209 18 Q C 0.865 176.920 176.000 0.092 0.000 0.884 18 Q CA 0.248 56.128 55.803 0.128 0.000 0.938 18 Q CB 0.492 29.305 28.738 0.125 0.000 1.098 18 Q HN 0.750 nan 8.270 nan 0.000 0.517 19 G N 1.676 110.530 108.800 0.090 0.000 2.249 19 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.273 19 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.273 19 G C 0.167 175.104 174.900 0.061 0.000 1.036 19 G CA 0.532 45.674 45.100 0.070 0.000 0.824 19 G HN 0.347 nan 8.290 nan 0.000 0.504 20 V N -3.707 116.243 119.914 0.059 0.000 3.019 20 V HA 0.943 5.061 4.120 -0.002 0.000 0.317 20 V C -2.014 174.099 176.094 0.031 0.000 1.094 20 V CA -2.871 59.458 62.300 0.048 0.000 1.000 20 V CB 2.057 33.906 31.823 0.044 0.000 1.060 20 V HN 0.065 nan 8.190 nan 0.000 0.443 21 P HA 0.169 nan 4.420 nan 0.000 0.266 21 P C 0.325 177.614 177.300 -0.019 0.000 1.195 21 P CA 0.553 63.657 63.100 0.007 0.000 0.768 21 P CB 0.507 32.245 31.700 0.063 0.000 0.838 22 G N 2.157 110.882 108.800 -0.125 0.000 2.716 22 G HA2 0.407 4.366 3.960 -0.002 0.000 0.296 22 G HA3 0.407 4.366 3.960 -0.002 0.000 0.296 22 G C 0.275 175.132 174.900 -0.071 0.000 0.811 22 G CA -0.180 44.794 45.100 -0.210 0.000 1.758 22 G HN 0.680 nan 8.290 nan 0.000 0.512 23 A N 2.765 125.644 122.820 0.098 0.000 2.316 23 A HA 0.600 4.919 4.320 -0.002 0.000 0.284 23 A C 0.945 178.608 177.584 0.132 0.000 1.115 23 A CA -0.474 51.612 52.037 0.082 0.000 0.812 23 A CB 0.123 19.157 19.000 0.057 0.000 1.064 23 A HN 0.893 nan 8.150 nan 0.000 0.489 24 N N -1.057 117.689 118.700 0.076 0.000 2.780 24 N HA -0.149 4.589 4.740 -0.002 0.000 0.248 24 N C -0.389 175.191 175.510 0.118 0.000 1.102 24 N CA 0.894 53.986 53.050 0.070 0.000 0.697 24 N CB -1.216 37.298 38.487 0.045 0.000 1.028 24 N HN 0.793 nan 8.380 nan 0.000 0.554 25 M N 1.065 120.719 119.600 0.090 0.000 2.188 25 M HA 0.188 4.666 4.480 -0.002 0.000 0.357 25 M C -0.131 176.188 176.300 0.032 0.000 1.204 25 M CA -0.128 55.217 55.300 0.075 0.000 1.095 25 M CB 0.757 33.312 32.600 -0.075 0.000 1.604 25 M HN 0.013 nan 8.290 nan 0.000 0.464 26 T N 6.295 120.869 114.554 0.033 0.000 2.870 26 T HA 0.395 4.744 4.350 -0.002 0.000 0.300 26 T C -0.201 174.461 174.700 -0.064 0.000 0.989 26 T CA 0.157 62.248 62.100 -0.014 0.000 1.139 26 T CB -0.043 68.819 68.868 -0.011 0.000 0.920 26 T HN 0.519 nan 8.240 nan 0.000 0.537 27 I N 2.983 123.476 120.570 -0.128 0.000 2.498 27 I HA 0.456 4.624 4.170 -0.002 0.000 0.290 27 I C -0.736 175.234 176.117 -0.245 0.000 1.032 27 I CA -1.082 60.057 61.300 -0.268 0.000 1.073 27 I CB 2.193 39.991 38.000 -0.337 0.000 1.251 27 I HN 0.267 nan 8.210 nan 0.000 0.426 28 V N 6.383 126.127 119.914 -0.284 0.000 2.444 28 V HA 0.354 4.473 4.120 -0.002 0.000 0.294 28 V C -0.461 175.415 176.094 -0.363 0.000 1.022 28 V CA -0.670 61.442 62.300 -0.312 0.000 0.850 28 V CB 1.924 33.556 31.823 -0.317 0.000 0.992 28 V HN 0.426 nan 8.190 nan 0.000 0.426 29 L N 5.763 126.795 121.223 -0.319 0.000 2.276 29 L HA 0.659 4.998 4.340 -0.002 0.000 0.286 29 L C -0.388 176.329 176.870 -0.255 0.000 1.061 29 L CA 0.502 55.245 54.840 -0.161 0.000 0.807 29 L CB 0.461 42.500 42.059 -0.034 0.000 1.177 29 L HN 0.724 nan 8.230 nan 0.000 0.429 30 H N 3.594 122.647 119.070 -0.028 0.000 2.710 30 H HA 0.726 5.281 4.556 -0.002 0.000 0.361 30 H C -0.726 174.670 175.328 0.113 0.000 1.175 30 H CA -0.900 55.173 56.048 0.041 0.000 1.206 30 H CB 1.275 31.044 29.762 0.011 0.000 1.750 30 H HN 0.514 nan 8.280 nan 0.000 0.553 31 R N 1.264 121.912 120.500 0.246 0.000 2.686 31 R HA 0.337 4.676 4.340 -0.002 0.000 0.286 31 R C -1.229 175.081 176.300 0.017 0.000 0.969 31 R CA -1.251 54.818 56.100 -0.052 0.000 0.898 31 R CB 1.739 31.779 30.300 -0.434 0.000 1.183 31 R HN 0.499 nan 8.270 nan 0.000 0.456 32 L N 3.592 124.658 121.223 -0.261 0.000 2.513 32 L HA 0.054 4.392 4.340 -0.002 0.000 0.272 32 L C 0.034 176.685 176.870 -0.366 0.000 1.187 32 L CA 0.785 55.254 54.840 -0.618 0.000 0.895 32 L CB 0.382 41.961 42.059 -0.799 0.000 1.147 32 L HN 0.537 nan 8.230 nan 0.000 0.483 33 D N 6.684 126.896 120.400 -0.313 0.000 2.390 33 D HA 0.091 4.729 4.640 -0.002 0.000 0.249 33 D C -1.835 174.344 176.300 -0.203 0.000 1.144 33 D CA -1.231 52.648 54.000 -0.201 0.000 0.880 33 D CB 1.848 42.557 40.800 -0.151 0.000 1.182 33 D HN 0.421 nan 8.370 nan 0.000 0.451 34 P HA -0.051 nan 4.420 nan 0.000 0.223 34 P C 1.147 178.378 177.300 -0.116 0.000 1.151 34 P CA 0.339 63.356 63.100 -0.137 0.000 0.787 34 P CB 0.544 32.179 31.700 -0.108 0.000 0.788 35 V N -1.315 118.536 119.914 -0.106 0.000 2.743 35 V HA 0.036 4.155 4.120 -0.002 0.000 0.237 35 V C 1.342 177.381 176.094 -0.092 0.000 1.113 35 V CA 1.055 63.304 62.300 -0.086 0.000 1.141 35 V CB -0.443 31.341 31.823 -0.065 0.000 0.873 35 V HN 0.139 nan 8.190 nan 0.000 0.486 36 S N -0.630 115.010 115.700 -0.100 0.000 2.645 36 S HA 0.258 4.726 4.470 -0.002 0.000 0.266 36 S C 0.404 174.918 174.600 -0.144 0.000 1.258 36 S CA -0.170 57.970 58.200 -0.101 0.000 0.990 36 S CB 1.501 64.649 63.200 -0.087 0.000 0.967 36 S HN 0.137 nan 8.310 nan 0.000 0.556 37 S N 0.749 116.358 115.700 -0.151 0.000 2.481 37 S HA 0.575 5.043 4.470 -0.002 0.000 0.243 37 S C 0.077 174.482 174.600 -0.325 0.000 1.152 37 S CA -0.430 57.634 58.200 -0.227 0.000 1.168 37 S CB -0.816 62.268 63.200 -0.193 0.000 0.835 37 S HN 0.921 nan 8.310 nan 0.000 0.474 38 A N 0.475 123.125 122.820 -0.284 0.000 2.320 38 A HA 0.723 5.042 4.320 -0.002 0.000 0.334 38 A C -0.946 176.458 177.584 -0.299 0.000 1.147 38 A CA -0.721 51.168 52.037 -0.246 0.000 0.820 38 A CB 0.576 19.517 19.000 -0.098 0.000 1.218 38 A HN 0.638 nan 8.150 nan 0.000 0.482 39 W N 1.788 123.043 121.300 -0.075 0.000 2.304 39 W HA 0.284 4.942 4.660 -0.003 0.000 0.313 39 W C -0.085 176.434 176.519 -0.001 0.000 1.323 39 W CA -0.049 57.255 57.345 -0.070 0.000 1.223 39 W CB 0.685 30.052 29.460 -0.156 0.000 1.237 39 W HN 0.538 nan 8.180 nan 0.000 0.535 40 N N 4.370 123.213 118.700 0.238 0.000 2.425 40 N HA 0.311 5.050 4.740 -0.002 0.000 0.268 40 N C -0.343 175.274 175.510 0.179 0.000 0.991 40 N CA -0.587 52.554 53.050 0.151 0.000 0.931 40 N CB 1.246 39.765 38.487 0.053 0.000 1.130 40 N HN 0.271 nan 8.380 nan 0.000 0.493 41 I N 2.955 123.593 120.570 0.113 0.000 2.742 41 I HA -0.124 4.045 4.170 -0.002 0.000 0.287 41 I C 1.536 177.622 176.117 -0.052 0.000 1.186 41 I CA 0.247 61.506 61.300 -0.068 0.000 1.417 41 I CB 0.517 38.460 38.000 -0.095 0.000 1.377 41 I HN 0.404 nan 8.210 nan 0.000 0.556 42 L N 4.927 126.105 121.223 -0.075 0.000 2.262 42 L HA 0.176 4.514 4.340 -0.002 0.000 0.197 42 L C 0.524 177.368 176.870 -0.043 0.000 1.073 42 L CA 0.858 55.688 54.840 -0.016 0.000 0.800 42 L CB -0.212 41.882 42.059 0.058 0.000 0.987 42 L HN 0.572 nan 8.230 nan 0.000 0.470 43 T N -0.569 113.932 114.554 -0.088 0.000 2.916 43 T HA 0.437 4.786 4.350 -0.002 0.000 0.305 43 T C -0.689 173.932 174.700 -0.131 0.000 1.119 43 T CA -0.429 61.623 62.100 -0.081 0.000 1.008 43 T CB 2.529 71.365 68.868 -0.053 0.000 1.129 43 T HN -0.120 nan 8.240 nan 0.000 0.480 44 T N 1.539 116.030 114.554 -0.105 0.000 2.824 44 T HA 0.794 5.142 4.350 -0.002 0.000 0.282 44 T C 0.049 174.701 174.700 -0.080 0.000 0.993 44 T CA -0.739 61.294 62.100 -0.112 0.000 0.967 44 T CB 1.732 70.542 68.868 -0.097 0.000 0.960 44 T HN 0.921 nan 8.240 nan 0.000 0.441 45 G N 1.330 110.080 108.800 -0.084 0.000 2.708 45 G HA2 0.768 4.726 3.960 -0.002 0.000 0.289 45 G HA3 0.768 4.726 3.960 -0.002 0.000 0.289 45 G C -1.680 173.190 174.900 -0.050 0.000 1.416 45 G CA -0.744 44.321 45.100 -0.058 0.000 0.829 45 G HN 0.720 nan 8.290 nan 0.000 0.480 46 I N 1.140 121.693 120.570 -0.028 0.000 2.465 46 I HA 0.315 4.484 4.170 -0.002 0.000 0.291 46 I C 0.754 176.870 176.117 -0.002 0.000 1.014 46 I CA -0.824 60.470 61.300 -0.011 0.000 1.093 46 I CB 2.433 40.432 38.000 -0.003 0.000 1.267 46 I HN 0.649 nan 8.210 nan 0.000 0.431 47 T N 1.635 116.193 114.554 0.007 0.000 2.903 47 T HA 0.156 4.504 4.350 -0.002 0.000 0.314 47 T C 0.120 174.834 174.700 0.024 0.000 1.078 47 T CA -0.773 61.337 62.100 0.018 0.000 1.114 47 T CB 0.464 69.341 68.868 0.016 0.000 0.987 47 T HN 0.668 nan 8.240 nan 0.000 0.548 48 N N 0.961 119.679 118.700 0.030 0.000 2.366 48 N HA 0.184 4.923 4.740 -0.002 0.000 0.277 48 N C 0.325 175.856 175.510 0.035 0.000 1.275 48 N CA -0.700 52.367 53.050 0.029 0.000 0.964 48 N CB -0.138 38.364 38.487 0.026 0.000 1.167 48 N HN 0.510 nan 8.380 nan 0.000 0.568 49 D N -1.661 118.758 120.400 0.031 0.000 2.263 49 D HA -0.119 4.520 4.640 -0.002 0.000 0.208 49 D C 0.241 176.567 176.300 0.044 0.000 0.971 49 D CA 1.114 55.133 54.000 0.032 0.000 0.867 49 D CB -0.223 40.590 40.800 0.023 0.000 0.929 49 D HN 0.631 nan 8.370 nan 0.000 0.492 50 D N -1.039 119.394 120.400 0.055 0.000 2.325 50 D HA 0.122 4.760 4.640 -0.002 0.000 0.225 50 D C 1.183 177.571 176.300 0.146 0.000 1.096 50 D CA 0.415 54.465 54.000 0.083 0.000 0.844 50 D CB -0.205 40.633 40.800 0.062 0.000 0.925 50 D HN 0.157 nan 8.370 nan 0.000 0.513 51 G N 1.140 109.999 108.800 0.098 0.000 2.179 51 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.257 51 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.257 51 G C 0.380 175.363 174.900 0.138 0.000 1.010 51 G CA 0.327 45.468 45.100 0.067 0.000 0.736 51 G HN 0.409 nan 8.290 nan 0.000 0.513 52 R N -1.504 119.081 120.500 0.141 0.000 2.828 52 R HA 0.723 5.062 4.340 -0.002 0.000 0.264 52 R C -0.535 175.811 176.300 0.075 0.000 1.022 52 R CA -0.312 55.870 56.100 0.137 0.000 1.021 52 R CB 1.847 32.224 30.300 0.130 0.000 1.163 52 R HN 0.367 nan 8.270 nan 0.000 0.494 53 C N 2.885 122.224 119.300 0.065 0.000 2.978 53 C HA 0.426 4.884 4.460 -0.002 0.000 0.274 53 C C -2.534 172.470 174.990 0.023 0.000 1.087 53 C CA -1.951 57.085 59.018 0.029 0.000 1.453 53 C CB -0.172 27.571 27.740 0.005 0.000 1.838 53 C HN 0.591 nan 8.230 nan 0.000 0.470 54 P HA 0.394 nan 4.420 nan 0.000 0.272 54 P C 0.762 178.063 177.300 0.002 0.000 1.223 54 P CA 1.210 64.320 63.100 0.016 0.000 0.784 54 P CB 0.528 32.235 31.700 0.011 0.000 0.923 55 G N 0.971 109.770 108.800 -0.001 0.000 2.198 55 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.260 55 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.260 55 G C 0.777 175.665 174.900 -0.020 0.000 1.025 55 G CA 0.240 45.334 45.100 -0.010 0.000 0.769 55 G HN 0.507 nan 8.290 nan 0.000 0.507 56 L N -1.360 119.844 121.223 -0.031 0.000 2.081 56 L HA 0.144 4.483 4.340 -0.002 0.000 0.212 56 L C 1.561 178.412 176.870 -0.032 0.000 1.080 56 L CA 1.791 56.606 54.840 -0.042 0.000 0.754 56 L CB -0.055 41.968 42.059 -0.060 0.000 0.893 56 L HN 0.591 nan 8.230 nan 0.000 0.433 57 I N -2.017 118.527 120.570 -0.043 0.000 2.882 57 I HA 0.094 4.263 4.170 -0.002 0.000 0.298 57 I C -0.232 175.878 176.117 -0.012 0.000 1.462 57 I CA -0.643 60.651 61.300 -0.010 0.000 1.000 57 I CB 2.290 40.294 38.000 0.007 0.000 1.340 57 I HN -0.116 nan 8.210 nan 0.000 0.462 58 T N 1.713 116.289 114.554 0.037 0.000 2.904 58 T HA 0.254 4.603 4.350 -0.002 0.000 0.290 58 T C 0.977 175.728 174.700 0.085 0.000 1.018 58 T CA -0.289 61.839 62.100 0.046 0.000 1.075 58 T CB 1.638 70.538 68.868 0.052 0.000 0.986 58 T HN 0.790 nan 8.240 nan 0.000 0.523 59 K N 0.748 121.196 120.400 0.080 0.000 2.089 59 K HA -0.267 4.051 4.320 -0.002 0.000 0.210 59 K C 2.060 178.758 176.600 0.163 0.000 1.048 59 K CA 2.299 58.664 56.287 0.130 0.000 0.926 59 K CB -0.259 32.299 32.500 0.098 0.000 0.714 59 K HN 0.795 nan 8.250 nan 0.000 0.448 60 E N 0.472 120.742 120.200 0.117 0.000 2.107 60 E HA -0.113 4.236 4.350 -0.002 0.000 0.191 60 E C 1.067 177.737 176.600 0.116 0.000 0.982 60 E CA 1.798 58.258 56.400 0.100 0.000 0.809 60 E CB -0.192 29.549 29.700 0.068 0.000 0.756 60 E HN 0.525 nan 8.360 nan 0.000 0.459 61 N N -0.977 117.805 118.700 0.137 0.000 2.515 61 N HA -0.029 4.710 4.740 -0.002 0.000 0.185 61 N C -0.520 175.148 175.510 0.264 0.000 1.109 61 N CA -0.051 53.096 53.050 0.163 0.000 0.903 61 N CB -0.045 38.528 38.487 0.144 0.000 0.969 61 N HN 0.078 nan 8.380 nan 0.000 0.450 62 F N 3.108 123.110 119.950 0.086 0.000 2.425 62 F HA 0.335 4.860 4.527 -0.003 0.000 0.354 62 F C -0.029 175.833 175.800 0.104 0.000 1.162 62 F CA -1.488 56.563 58.000 0.084 0.000 1.250 62 F CB -0.300 38.708 39.000 0.014 0.000 1.579 62 F HN -0.115 nan 8.300 nan 0.000 0.589 63 I N 1.215 121.761 120.570 -0.040 0.000 2.707 63 I HA 0.796 4.965 4.170 -0.002 0.000 0.309 63 I C 0.278 176.308 176.117 -0.145 0.000 1.001 63 I CA -1.390 59.855 61.300 -0.092 0.000 1.129 63 I CB 1.389 39.381 38.000 -0.013 0.000 1.308 63 I HN 0.389 nan 8.210 nan 0.000 0.466 64 A N 3.036 125.775 122.820 -0.134 0.000 2.598 64 A HA 0.469 4.788 4.320 -0.002 0.000 0.239 64 A C 0.541 178.084 177.584 -0.069 0.000 1.032 64 A CA 1.002 52.980 52.037 -0.097 0.000 0.760 64 A CB -1.101 17.859 19.000 -0.066 0.000 0.946 64 A HN 1.472 nan 8.150 nan 0.000 0.512 65 G N -0.400 108.375 108.800 -0.041 0.000 2.322 65 G HA2 0.510 4.469 3.960 -0.002 0.000 0.295 65 G HA3 0.510 4.469 3.960 -0.002 0.000 0.295 65 G C -1.520 173.313 174.900 -0.111 0.000 1.369 65 G CA -0.128 44.879 45.100 -0.155 0.000 0.821 65 G HN 1.241 nan 8.290 nan 0.000 0.536 66 V N 0.771 120.541 119.914 -0.240 0.000 2.384 66 V HA 0.620 4.739 4.120 -0.002 0.000 0.287 66 V C -0.951 175.023 176.094 -0.200 0.000 1.020 66 V CA -0.522 61.705 62.300 -0.122 0.000 0.850 66 V CB 0.750 32.524 31.823 -0.082 0.000 0.987 66 V HN 0.614 nan 8.190 nan 0.000 0.436 67 Y N 2.912 123.035 120.300 -0.294 0.000 2.528 67 Y HA 0.665 5.214 4.550 -0.003 0.000 0.335 67 Y C 0.182 175.756 175.900 -0.543 0.000 1.093 67 Y CA -0.837 57.022 58.100 -0.402 0.000 1.134 67 Y CB 2.021 39.953 38.460 -0.879 0.000 1.253 67 Y HN 0.480 nan 8.280 nan 0.000 0.478 68 K N 2.386 122.600 120.400 -0.310 0.000 2.507 68 K HA 0.506 4.825 4.320 -0.002 0.000 0.251 68 K C -1.689 174.886 176.600 -0.041 0.000 0.943 68 K CA -0.529 55.507 56.287 -0.419 0.000 0.794 68 K CB 1.161 32.893 32.500 -1.280 0.000 1.188 68 K HN 0.753 nan 8.250 nan 0.000 0.428 69 M N 4.144 123.818 119.600 0.123 0.000 2.080 69 M HA 0.305 4.784 4.480 -0.002 0.000 0.350 69 M C -0.270 175.953 176.300 -0.130 0.000 1.173 69 M CA -0.483 54.815 55.300 -0.004 0.000 1.052 69 M CB 1.206 33.814 32.600 0.014 0.000 1.577 69 M HN 0.433 nan 8.290 nan 0.000 0.455 70 R N 3.550 123.923 120.500 -0.212 0.000 2.294 70 R HA 0.516 4.855 4.340 -0.002 0.000 0.319 70 R C -1.810 174.280 176.300 -0.350 0.000 0.984 70 R CA -0.272 55.738 56.100 -0.150 0.000 0.861 70 R CB 0.866 31.144 30.300 -0.037 0.000 1.104 70 R HN 0.495 nan 8.270 nan 0.000 0.451 71 F N 2.667 122.605 119.950 -0.020 0.000 2.426 71 F HA 0.253 4.780 4.527 -0.001 0.000 0.348 71 F C 0.378 176.183 175.800 0.009 0.000 1.124 71 F CA -0.790 57.181 58.000 -0.049 0.000 1.008 71 F CB 1.849 40.777 39.000 -0.121 0.000 1.139 71 F HN 0.311 nan 8.300 nan 0.000 0.452 72 E N 2.522 122.815 120.200 0.155 0.000 1.852 72 E HA 0.048 4.396 4.350 -0.002 0.000 0.276 72 E C 1.119 177.839 176.600 0.200 0.000 1.163 72 E CA 0.086 56.583 56.400 0.161 0.000 1.117 72 E CB 0.310 30.066 29.700 0.093 0.000 1.124 72 E HN 0.767 nan 8.360 nan 0.000 0.458 73 T N -1.960 112.733 114.554 0.230 0.000 2.851 73 T HA -0.061 4.287 4.350 -0.002 0.000 0.262 73 T C 1.955 176.892 174.700 0.396 0.000 1.043 73 T CA 0.757 63.026 62.100 0.282 0.000 1.140 73 T CB -0.184 68.829 68.868 0.242 0.000 0.872 73 T HN 0.330 nan 8.240 nan 0.000 0.446 74 G N 2.281 111.257 108.800 0.295 0.000 2.553 74 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.218 74 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.218 74 G C 1.692 176.723 174.900 0.219 0.000 1.195 74 G CA 1.033 46.276 45.100 0.237 0.000 0.779 74 G HN 0.522 nan 8.290 nan 0.000 0.577 75 K N -0.601 119.907 120.400 0.179 0.000 2.009 75 K HA -0.182 4.137 4.320 -0.002 0.000 0.210 75 K C 2.206 178.875 176.600 0.115 0.000 1.049 75 K CA 1.583 57.947 56.287 0.128 0.000 0.929 75 K CB -0.556 32.004 32.500 0.101 0.000 0.714 75 K HN 0.431 nan 8.250 nan 0.000 0.440 76 Y N 0.436 120.740 120.300 0.007 0.000 2.040 76 Y HA -0.327 4.221 4.550 -0.002 0.000 0.275 76 Y C 2.039 177.839 175.900 -0.167 0.000 1.171 76 Y CA 1.937 59.966 58.100 -0.118 0.000 1.123 76 Y CB -0.691 37.647 38.460 -0.204 0.000 0.963 76 Y HN 0.135 nan 8.280 nan 0.000 0.493 77 W N 0.622 121.930 121.300 0.014 0.000 2.363 77 W HA -0.179 4.480 4.660 -0.002 0.000 0.296 77 W C 2.375 178.829 176.519 -0.108 0.000 1.212 77 W CA 1.559 58.847 57.345 -0.095 0.000 1.260 77 W CB -0.626 28.845 29.460 0.019 0.000 1.131 77 W HN 0.213 nan 8.180 nan 0.000 0.530 78 D N -0.127 120.374 120.400 0.168 0.000 2.178 78 D HA -0.163 4.476 4.640 -0.002 0.000 0.201 78 D C 2.072 178.378 176.300 0.010 0.000 0.980 78 D CA 1.684 55.735 54.000 0.086 0.000 0.842 78 D CB -0.273 40.572 40.800 0.075 0.000 0.948 78 D HN 0.012 nan 8.370 nan 0.000 0.472 79 A N -0.537 122.246 122.820 -0.061 0.000 2.235 79 A HA 0.127 4.445 4.320 -0.002 0.000 0.208 79 A C 1.752 179.259 177.584 -0.128 0.000 1.172 79 A CA 0.229 52.212 52.037 -0.089 0.000 0.786 79 A CB -0.313 18.629 19.000 -0.098 0.000 0.804 79 A HN 0.354 nan 8.150 nan 0.000 0.479 80 L N -1.167 119.961 121.223 -0.158 0.000 2.700 80 L HA 0.262 4.601 4.340 -0.002 0.000 0.234 80 L C 1.419 178.296 176.870 0.011 0.000 1.156 80 L CA 0.418 55.187 54.840 -0.120 0.000 0.946 80 L CB 0.010 41.923 42.059 -0.243 0.000 1.216 80 L HN 0.483 nan 8.230 nan 0.000 0.493 81 G N 0.563 109.380 108.800 0.027 0.000 2.198 81 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.257 81 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.257 81 G C -0.026 174.926 174.900 0.086 0.000 1.042 81 G CA 0.137 45.267 45.100 0.050 0.000 0.791 81 G HN 0.480 nan 8.290 nan 0.000 0.502 82 E N -0.496 119.788 120.200 0.141 0.000 2.393 82 E HA 0.560 4.908 4.350 -0.002 0.000 0.273 82 E C 0.349 176.995 176.600 0.077 0.000 0.918 82 E CA -0.379 56.091 56.400 0.116 0.000 0.773 82 E CB 1.514 31.310 29.700 0.159 0.000 1.275 82 E HN 0.350 nan 8.360 nan 0.000 0.451 83 T N -2.204 112.329 114.554 -0.034 0.000 2.849 83 T HA 0.368 4.717 4.350 -0.002 0.000 0.284 83 T C 0.106 174.636 174.700 -0.284 0.000 1.004 83 T CA -0.637 61.413 62.100 -0.083 0.000 1.021 83 T CB 1.067 69.893 68.868 -0.070 0.000 1.013 83 T HN 0.514 nan 8.240 nan 0.000 0.527 84 C N 2.056 121.209 119.300 -0.245 0.000 2.563 84 C HA 0.573 5.031 4.460 -0.002 0.000 0.314 84 C C 1.321 176.104 174.990 -0.345 0.000 1.199 84 C CA -1.021 57.749 59.018 -0.413 0.000 1.564 84 C CB 0.085 27.785 27.740 -0.068 0.000 2.173 84 C HN 0.952 nan 8.230 nan 0.000 0.485 85 F N 2.937 122.429 119.950 -0.763 0.000 2.216 85 F HA 0.130 4.656 4.527 -0.002 0.000 0.300 85 F C 0.151 175.581 175.800 -0.617 0.000 1.085 85 F CA 1.213 58.793 58.000 -0.699 0.000 1.326 85 F CB -0.141 38.349 39.000 -0.850 0.000 1.027 85 F HN 0.672 nan 8.300 nan 0.000 0.497 86 Y N 1.300 121.532 120.300 -0.113 0.000 2.331 86 Y HA 0.321 4.869 4.550 -0.004 0.000 0.338 86 Y C -1.373 174.438 175.900 -0.149 0.000 0.976 86 Y CA -3.208 54.780 58.100 -0.187 0.000 1.137 86 Y CB 0.251 38.675 38.460 -0.059 0.000 1.172 86 Y HN -0.161 nan 8.280 nan 0.000 0.478 87 P HA -0.104 nan 4.420 nan 0.000 0.222 87 P C -0.802 176.585 177.300 0.144 0.000 1.153 87 P CA 1.454 64.558 63.100 0.008 0.000 0.798 87 P CB 0.357 32.054 31.700 -0.005 0.000 0.796 88 Y N -4.196 116.147 120.300 0.073 0.000 2.725 88 Y HA 0.664 5.214 4.550 -0.001 0.000 0.333 88 Y C -1.430 174.465 175.900 -0.009 0.000 1.242 88 Y CA -1.684 56.445 58.100 0.047 0.000 1.059 88 Y CB 0.596 39.073 38.460 0.027 0.000 1.306 88 Y HN -0.409 nan 8.280 nan 0.000 0.454 89 V N 1.260 121.266 119.914 0.152 0.000 2.638 89 V HA 0.443 4.561 4.120 -0.002 0.000 0.306 89 V C -1.073 175.117 176.094 0.159 0.000 1.052 89 V CA -0.817 61.415 62.300 -0.113 0.000 0.885 89 V CB 1.760 33.216 31.823 -0.611 0.000 0.999 89 V HN 0.805 nan 8.190 nan 0.000 0.424 90 E N 4.814 125.093 120.200 0.131 0.000 2.199 90 E HA 0.604 4.952 4.350 -0.002 0.000 0.265 90 E C -1.283 175.396 176.600 0.133 0.000 0.882 90 E CA -0.583 55.897 56.400 0.133 0.000 0.759 90 E CB 2.818 32.540 29.700 0.037 0.000 1.148 90 E HN 0.539 nan 8.360 nan 0.000 0.412 91 I N 2.969 123.663 120.570 0.207 0.000 2.355 91 I HA 0.294 4.463 4.170 -0.002 0.000 0.288 91 I C -0.591 175.714 176.117 0.313 0.000 0.999 91 I CA -0.948 60.511 61.300 0.265 0.000 1.163 91 I CB 1.440 39.630 38.000 0.315 0.000 1.316 91 I HN 0.168 nan 8.210 nan 0.000 0.454 92 V N 7.577 127.641 119.914 0.251 0.000 2.459 92 V HA 0.554 4.673 4.120 -0.002 0.000 0.295 92 V C -0.525 175.754 176.094 0.307 0.000 1.029 92 V CA -0.465 61.930 62.300 0.159 0.000 0.874 92 V CB 1.424 33.330 31.823 0.138 0.000 0.985 92 V HN 0.585 nan 8.190 nan 0.000 0.438 93 F N 1.284 121.334 119.950 0.167 0.000 2.631 93 F HA 0.776 5.302 4.527 -0.003 0.000 0.308 93 F C -0.402 175.494 175.800 0.160 0.000 1.097 93 F CA -0.900 57.185 58.000 0.142 0.000 0.952 93 F CB 1.481 40.546 39.000 0.109 0.000 1.307 93 F HN 0.240 nan 8.300 nan 0.000 0.450 94 T N 3.983 118.697 114.554 0.267 0.000 2.795 94 T HA 0.578 4.927 4.350 -0.002 0.000 0.282 94 T C -0.526 174.259 174.700 0.142 0.000 0.980 94 T CA -0.374 61.814 62.100 0.146 0.000 1.012 94 T CB 1.048 69.981 68.868 0.109 0.000 0.936 94 T HN 0.403 nan 8.240 nan 0.000 0.457 95 I N 4.300 124.907 120.570 0.062 0.000 2.330 95 I HA 0.273 4.441 4.170 -0.002 0.000 0.289 95 I C 1.535 177.617 176.117 -0.059 0.000 1.001 95 I CA -0.432 60.806 61.300 -0.102 0.000 1.193 95 I CB 0.939 38.746 38.000 -0.322 0.000 1.345 95 I HN 0.846 nan 8.210 nan 0.000 0.461 96 T N 1.897 116.451 114.554 -0.001 0.000 3.085 96 T HA 0.113 4.461 4.350 -0.002 0.000 0.241 96 T C 0.845 175.565 174.700 0.033 0.000 0.988 96 T CA -0.014 62.095 62.100 0.015 0.000 1.117 96 T CB 0.015 68.910 68.868 0.044 0.000 0.978 96 T HN 0.332 nan 8.240 nan 0.000 0.454 97 N N 2.293 121.063 118.700 0.118 0.000 2.402 97 N HA 0.168 4.907 4.740 -0.002 0.000 0.252 97 N C 0.721 176.358 175.510 0.212 0.000 1.118 97 N CA 0.197 53.342 53.050 0.158 0.000 0.945 97 N CB 1.156 39.753 38.487 0.184 0.000 1.147 97 N HN 0.331 nan 8.380 nan 0.000 0.495 98 T N 0.799 115.418 114.554 0.109 0.000 3.113 98 T HA -0.052 4.297 4.350 -0.002 0.000 0.256 98 T C 1.524 176.372 174.700 0.246 0.000 1.131 98 T CA 1.312 63.478 62.100 0.109 0.000 1.074 98 T CB -0.000 68.867 68.868 -0.001 0.000 0.944 98 T HN 0.556 nan 8.240 nan 0.000 0.516 99 S N -0.504 115.316 115.700 0.199 0.000 2.528 99 S HA 0.233 4.702 4.470 -0.002 0.000 0.219 99 S C 0.782 175.482 174.600 0.167 0.000 0.985 99 S CA -0.377 57.921 58.200 0.165 0.000 0.914 99 S CB -0.035 63.227 63.200 0.104 0.000 0.776 99 S HN 0.583 nan 8.310 nan 0.000 0.526 100 Q N 0.562 120.481 119.800 0.198 0.000 2.193 100 Q HA 0.346 4.685 4.340 -0.002 0.000 0.246 100 Q C -0.542 175.490 176.000 0.053 0.000 0.959 100 Q CA -0.768 55.058 55.803 0.037 0.000 0.904 100 Q CB 0.859 29.489 28.738 -0.180 0.000 1.238 100 Q HN 0.463 nan 8.270 nan 0.000 0.469 101 H N 0.779 119.768 119.070 -0.135 0.000 2.525 101 H HA 0.200 4.754 4.556 -0.002 0.000 0.339 101 H C -1.396 173.763 175.328 -0.282 0.000 1.109 101 H CA 0.010 55.999 56.048 -0.099 0.000 1.352 101 H CB 0.454 30.169 29.762 -0.077 0.000 1.461 101 H HN 0.540 nan 8.280 nan 0.000 0.533 102 Y N 2.904 122.862 120.300 -0.570 0.000 2.350 102 Y HA 0.150 4.698 4.550 -0.003 0.000 0.338 102 Y C -0.222 175.478 175.900 -0.334 0.000 0.961 102 Y CA -0.805 57.121 58.100 -0.290 0.000 1.100 102 Y CB 1.192 39.547 38.460 -0.174 0.000 1.179 102 Y HN 0.665 nan 8.280 nan 0.000 0.454 103 H N 2.297 121.330 119.070 -0.061 0.000 2.481 103 H HA 0.707 5.262 4.556 -0.003 0.000 0.333 103 H C -1.648 173.652 175.328 -0.047 0.000 1.066 103 H CA -0.789 55.255 56.048 -0.008 0.000 1.209 103 H CB 1.190 31.008 29.762 0.094 0.000 1.445 103 H HN 0.442 nan 8.280 nan 0.000 0.488 104 V N 9.419 129.066 119.914 -0.446 0.000 2.327 104 V HA 0.301 4.419 4.120 -0.002 0.000 0.272 104 V C -2.342 173.569 176.094 -0.306 0.000 1.019 104 V CA -1.242 60.846 62.300 -0.354 0.000 0.814 104 V CB 1.004 32.560 31.823 -0.446 0.000 1.040 104 V HN 0.782 nan 8.190 nan 0.000 0.440 105 P HA 0.525 nan 4.420 nan 0.000 0.283 105 P C -1.251 175.885 177.300 -0.274 0.000 1.278 105 P CA -0.739 62.204 63.100 -0.262 0.000 0.834 105 P CB 2.757 34.381 31.700 -0.128 0.000 1.150 106 L N 1.393 122.392 121.223 -0.373 0.000 2.404 106 L HA 0.441 4.780 4.340 -0.002 0.000 0.272 106 L C -1.544 175.134 176.870 -0.319 0.000 0.980 106 L CA -0.640 53.891 54.840 -0.515 0.000 0.836 106 L CB 1.176 42.547 42.059 -1.147 0.000 1.238 106 L HN 0.072 nan 8.230 nan 0.000 0.408 107 L N 6.047 127.170 121.223 -0.165 0.000 2.298 107 L HA 0.652 4.991 4.340 -0.002 0.000 0.284 107 L C -0.889 175.983 176.870 0.004 0.000 1.013 107 L CA -0.197 54.595 54.840 -0.079 0.000 0.824 107 L CB 1.432 43.481 42.059 -0.017 0.000 1.221 107 L HN 0.580 nan 8.230 nan 0.000 0.418 108 L N 3.258 124.501 121.223 0.033 0.000 2.401 108 L HA 0.875 5.213 4.340 -0.002 0.000 0.266 108 L C -0.004 177.048 176.870 0.304 0.000 0.991 108 L CA 0.086 55.025 54.840 0.164 0.000 0.818 108 L CB 2.192 44.307 42.059 0.094 0.000 1.321 108 L HN 0.662 nan 8.230 nan 0.000 0.413 109 S N 3.529 119.433 115.700 0.340 0.000 2.801 109 S HA 0.603 5.072 4.470 -0.002 0.000 0.312 109 S C 0.785 175.438 174.600 0.088 0.000 1.112 109 S CA -0.805 57.589 58.200 0.324 0.000 0.943 109 S CB 1.320 64.641 63.200 0.202 0.000 1.269 109 S HN 0.656 nan 8.310 nan 0.000 0.558 110 R N -0.834 119.374 120.500 -0.487 0.000 2.189 110 R HA 0.161 4.500 4.340 -0.002 0.000 0.218 110 R C -0.097 175.685 176.300 -0.863 0.000 1.074 110 R CA 1.081 56.521 56.100 -1.100 0.000 0.991 110 R CB -0.310 29.153 30.300 -1.394 0.000 0.883 110 R HN 0.639 nan 8.270 nan 0.000 0.457 111 F N -0.522 119.393 119.950 -0.059 0.000 2.791 111 F HA 0.200 4.726 4.527 -0.002 0.000 0.316 111 F C -0.046 175.866 175.800 0.186 0.000 1.134 111 F CA -0.483 57.499 58.000 -0.029 0.000 1.222 111 F CB 0.919 39.812 39.000 -0.178 0.000 1.034 111 F HN -0.196 nan 8.300 nan 0.000 0.516 112 S N -0.179 115.821 115.700 0.501 0.000 2.565 112 S HA 0.734 5.202 4.470 -0.002 0.000 0.274 112 S C -1.433 173.383 174.600 0.360 0.000 1.144 112 S CA -0.719 57.703 58.200 0.370 0.000 0.849 112 S CB 1.864 65.177 63.200 0.188 0.000 1.103 112 S HN 0.275 nan 8.310 nan 0.000 0.455 113 Y N -1.071 119.232 120.300 0.005 0.000 2.656 113 Y HA 0.872 5.422 4.550 0.001 0.000 0.334 113 Y C -0.767 175.076 175.900 -0.095 0.000 1.179 113 Y CA -0.441 57.609 58.100 -0.083 0.000 1.050 113 Y CB 0.882 39.216 38.460 -0.209 0.000 1.308 113 Y HN 1.314 nan 8.280 nan 0.000 0.456 114 S N 0.468 116.232 115.700 0.107 0.000 2.618 114 S HA 0.885 5.353 4.470 -0.002 0.000 0.277 114 S C -1.200 173.426 174.600 0.043 0.000 1.138 114 S CA -0.318 57.892 58.200 0.017 0.000 0.844 114 S CB 2.114 65.307 63.200 -0.011 0.000 1.127 114 S HN 1.226 nan 8.310 nan 0.000 0.474 115 T N 0.562 115.127 114.554 0.017 0.000 2.821 115 T HA 0.808 5.156 4.350 -0.002 0.000 0.306 115 T C -1.487 173.214 174.700 0.002 0.000 1.313 115 T CA -0.070 62.025 62.100 -0.008 0.000 1.012 115 T CB 1.590 70.452 68.868 -0.010 0.000 1.298 115 T HN 1.426 nan 8.240 nan 0.000 0.502 116 T N 0.240 114.792 114.554 -0.004 0.000 2.883 116 T HA 0.628 4.977 4.350 -0.002 0.000 0.301 116 T C -0.760 173.946 174.700 0.010 0.000 1.158 116 T CA -0.972 61.138 62.100 0.017 0.000 1.007 116 T CB 1.653 70.543 68.868 0.037 0.000 1.186 116 T HN 0.658 nan 8.240 nan 0.000 0.499 117 R N 0.455 120.973 120.500 0.029 0.000 2.265 117 R HA 0.603 4.941 4.340 -0.002 0.000 0.314 117 R C 0.188 176.522 176.300 0.056 0.000 1.053 117 R CA -0.164 55.959 56.100 0.039 0.000 0.931 117 R CB 0.231 30.578 30.300 0.078 0.000 1.024 117 R HN 0.956 nan 8.270 nan 0.000 0.457 118 G N 1.320 110.171 108.800 0.085 0.000 2.600 118 G HA2 0.462 4.420 3.960 -0.002 0.000 0.303 118 G HA3 0.462 4.420 3.960 -0.002 0.000 0.303 118 G C -1.134 173.808 174.900 0.070 0.000 1.253 118 G CA -0.441 44.721 45.100 0.104 0.000 0.974 118 G HN 0.578 nan 8.290 nan 0.000 0.483 119 S N 0.000 115.724 115.700 0.040 0.000 2.498 119 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 119 S CA 0.000 58.212 58.200 0.020 0.000 1.107 119 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517