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 3ofq_1_N DATA FIRST_RESID 1 DATA SEQUENCE MRHRKSGRQL NRNSSHRQAM FRNMAGSLVR HEIIKTTLPK AKELRRVVEP DATA SEQUENCE LITLAKTDSV ANRRLAFART RDNEIVAKLF NELGPRFASR AGGYTRILKC DATA SEQUENCE GFRAGDNAPM AYIELVDRSE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.402 176.300 0.170 0.000 1.140 1 M CA 0.000 55.366 55.300 0.111 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 R N 0.958 121.564 120.500 0.176 0.000 3.099 2 R HA -0.082 4.258 4.340 -0.000 0.000 0.497 2 R C -1.140 175.253 176.300 0.155 0.000 0.798 2 R CA 0.387 56.561 56.100 0.124 0.000 1.216 2 R CB -1.948 28.392 30.300 0.066 0.000 1.977 2 R HN 0.723 nan 8.270 nan 0.000 0.448 3 H N 3.244 122.311 119.070 -0.005 0.000 3.286 3 H HA 0.110 4.666 4.556 0.000 0.000 0.245 3 H C 0.849 176.173 175.328 -0.007 0.000 0.932 3 H CA 1.264 57.309 56.048 -0.005 0.000 1.407 3 H CB 0.152 29.911 29.762 -0.005 0.000 1.540 3 H HN 0.053 nan 8.280 nan 0.000 0.516 4 R N 0.550 121.079 120.500 0.049 0.000 3.641 4 R HA -0.232 4.108 4.340 -0.000 0.000 0.286 4 R C 0.101 176.416 176.300 0.025 0.000 1.153 4 R CA 0.615 56.730 56.100 0.025 0.000 0.775 4 R CB -1.615 28.703 30.300 0.029 0.000 1.215 4 R HN 0.617 nan 8.270 nan 0.000 0.474 5 K N 1.026 121.443 120.400 0.030 0.000 2.218 5 K HA 0.348 4.668 4.320 -0.000 0.000 0.276 5 K C -0.178 176.424 176.600 0.002 0.000 1.022 5 K CA -0.107 56.191 56.287 0.018 0.000 0.946 5 K CB 1.235 33.751 32.500 0.025 0.000 1.000 5 K HN 0.089 nan 8.250 nan 0.000 0.468 6 S N 1.691 117.387 115.700 -0.007 0.000 2.726 6 S HA 0.828 5.298 4.470 -0.000 0.000 0.308 6 S C -0.541 174.043 174.600 -0.027 0.000 1.115 6 S CA 0.303 58.492 58.200 -0.018 0.000 0.965 6 S CB 1.134 64.320 63.200 -0.023 0.000 1.145 6 S HN 1.125 nan 8.310 nan 0.000 0.532 7 G N 1.320 110.098 108.800 -0.038 0.000 2.693 7 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.226 7 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.226 7 G C -0.727 174.153 174.900 -0.033 0.000 1.354 7 G CA -0.111 44.957 45.100 -0.053 0.000 0.873 7 G HN 0.819 nan 8.290 nan 0.000 0.562 8 R N -0.395 120.085 120.500 -0.035 0.000 2.510 8 R HA 0.420 4.760 4.340 -0.000 0.000 0.287 8 R C 1.105 177.412 176.300 0.011 0.000 1.084 8 R CA -0.049 56.051 56.100 0.000 0.000 0.934 8 R CB 1.262 31.577 30.300 0.025 0.000 1.201 8 R HN 0.793 nan 8.270 nan 0.000 0.431 9 Q N 3.932 123.743 119.800 0.019 0.000 2.181 9 Q HA -0.122 4.218 4.340 -0.000 0.000 0.205 9 Q C 0.324 176.362 176.000 0.062 0.000 0.980 9 Q CA 1.138 56.959 55.803 0.029 0.000 0.862 9 Q CB 0.141 28.893 28.738 0.023 0.000 0.905 9 Q HN 0.552 nan 8.270 nan 0.000 0.429 10 L N -0.203 121.064 121.223 0.072 0.000 1.757 10 L HA -0.306 4.034 4.340 -0.000 0.000 0.351 10 L C -0.511 176.399 176.870 0.068 0.000 1.119 10 L CA 1.649 56.544 54.840 0.093 0.000 1.232 10 L CB -0.950 41.208 42.059 0.166 0.000 0.609 10 L HN 0.499 nan 8.230 nan 0.000 0.267 11 N N 0.515 119.249 118.700 0.058 0.000 3.324 11 N HA 0.500 5.240 4.740 -0.000 0.000 0.302 11 N C -0.185 175.306 175.510 -0.031 0.000 1.360 11 N CA -0.279 52.780 53.050 0.015 0.000 1.190 11 N CB 0.518 39.008 38.487 0.005 0.000 1.462 11 N HN 0.324 nan 8.380 nan 0.000 0.532 12 R N -0.180 120.307 120.500 -0.022 0.000 2.907 12 R HA 0.317 4.657 4.340 -0.000 0.000 0.266 12 R C -0.059 176.232 176.300 -0.015 0.000 1.031 12 R CA -0.677 55.353 56.100 -0.116 0.000 0.904 12 R CB 0.254 30.274 30.300 -0.466 0.000 1.358 12 R HN 0.211 nan 8.270 nan 0.000 0.438 13 N N -0.682 118.008 118.700 -0.017 0.000 2.118 13 N HA 0.126 4.866 4.740 -0.000 0.000 0.199 13 N C 0.255 175.810 175.510 0.075 0.000 1.050 13 N CA 1.083 54.151 53.050 0.030 0.000 1.009 13 N CB -0.763 37.737 38.487 0.020 0.000 1.219 13 N HN 0.325 nan 8.380 nan 0.000 0.519 14 S N -1.283 114.470 115.700 0.089 0.000 3.952 14 S HA 0.051 4.521 4.470 -0.000 0.000 0.211 14 S C 1.536 176.196 174.600 0.099 0.000 1.098 14 S CA 0.307 58.555 58.200 0.080 0.000 0.954 14 S CB -0.895 62.329 63.200 0.041 0.000 1.222 14 S HN 0.631 nan 8.310 nan 0.000 0.585 15 S N 1.946 117.697 115.700 0.085 0.000 2.512 15 S HA -0.226 4.244 4.470 -0.000 0.000 0.253 15 S C 1.401 176.070 174.600 0.115 0.000 0.984 15 S CA 1.601 59.849 58.200 0.080 0.000 0.962 15 S CB -0.706 62.533 63.200 0.066 0.000 0.747 15 S HN 0.696 nan 8.310 nan 0.000 0.525 16 H N 1.555 120.654 119.070 0.049 0.000 2.406 16 H HA 0.248 4.804 4.556 -0.000 0.000 0.304 16 H C 1.672 177.070 175.328 0.116 0.000 1.042 16 H CA 0.529 56.615 56.048 0.064 0.000 1.360 16 H CB 0.089 29.881 29.762 0.051 0.000 1.448 16 H HN 0.411 nan 8.280 nan 0.000 0.553 17 R N 0.685 121.303 120.500 0.196 0.000 2.310 17 R HA 0.022 4.362 4.340 -0.000 0.000 0.202 17 R C 1.875 178.243 176.300 0.113 0.000 0.933 17 R CA 0.216 56.454 56.100 0.231 0.000 1.054 17 R CB 0.386 30.828 30.300 0.237 0.000 0.985 17 R HN 0.394 nan 8.270 nan 0.000 0.489 18 Q N -0.307 119.535 119.800 0.070 0.000 2.246 18 Q HA 0.156 4.496 4.340 -0.000 0.000 0.222 18 Q C 0.682 176.712 176.000 0.051 0.000 0.851 18 Q CA 0.512 56.332 55.803 0.029 0.000 0.945 18 Q CB 1.008 29.753 28.738 0.012 0.000 1.122 18 Q HN 0.243 nan 8.270 nan 0.000 0.508 19 A N 0.085 122.932 122.820 0.045 0.000 2.551 19 A HA 0.195 4.515 4.320 -0.000 0.000 0.252 19 A C 1.503 179.063 177.584 -0.039 0.000 1.199 19 A CA 0.076 52.121 52.037 0.014 0.000 0.972 19 A CB 0.084 19.089 19.000 0.009 0.000 1.153 19 A HN 0.303 nan 8.150 nan 0.000 0.559 20 M N -0.776 118.777 119.600 -0.078 0.000 2.098 20 M HA 0.151 4.631 4.480 -0.000 0.000 0.262 20 M C 0.830 177.053 176.300 -0.129 0.000 1.072 20 M CA 2.121 57.291 55.300 -0.216 0.000 1.133 20 M CB -0.496 31.870 32.600 -0.390 0.000 1.344 20 M HN 0.222 nan 8.290 nan 0.000 0.414 21 F N 0.183 120.065 119.950 -0.114 0.000 2.805 21 F HA 0.119 4.646 4.527 -0.000 0.000 0.301 21 F C 1.852 177.616 175.800 -0.059 0.000 1.196 21 F CA 0.588 58.544 58.000 -0.072 0.000 1.439 21 F CB -0.839 38.127 39.000 -0.055 0.000 1.117 21 F HN 0.252 nan 8.300 nan 0.000 0.581 22 R N -0.046 120.501 120.500 0.079 0.000 2.552 22 R HA 0.140 4.480 4.340 -0.000 0.000 0.314 22 R C 0.410 176.700 176.300 -0.017 0.000 1.041 22 R CA 0.236 56.351 56.100 0.025 0.000 1.076 22 R CB -0.137 30.174 30.300 0.018 0.000 1.290 22 R HN 0.064 nan 8.270 nan 0.000 0.563 23 N N -0.592 118.081 118.700 -0.045 0.000 2.249 23 N HA -0.009 4.731 4.740 -0.000 0.000 0.239 23 N C 0.998 176.461 175.510 -0.079 0.000 1.185 23 N CA 0.224 53.237 53.050 -0.063 0.000 0.825 23 N CB 0.091 38.527 38.487 -0.085 0.000 1.372 23 N HN 0.147 nan 8.380 nan 0.000 0.472 24 M N 0.287 119.811 119.600 -0.127 0.000 2.476 24 M HA 0.319 4.799 4.480 -0.000 0.000 0.262 24 M C 1.300 177.560 176.300 -0.066 0.000 1.111 24 M CA 0.764 55.974 55.300 -0.149 0.000 1.127 24 M CB 0.369 32.783 32.600 -0.310 0.000 1.376 24 M HN 0.074 nan 8.290 nan 0.000 0.465 25 A N -0.345 122.465 122.820 -0.016 0.000 2.081 25 A HA 0.286 4.606 4.320 -0.000 0.000 0.214 25 A C 2.046 179.641 177.584 0.018 0.000 1.158 25 A CA 0.884 52.936 52.037 0.025 0.000 0.724 25 A CB -0.865 18.171 19.000 0.060 0.000 0.826 25 A HN 0.583 nan 8.150 nan 0.000 0.463 26 G N -1.361 107.443 108.800 0.007 0.000 2.880 26 G HA2 0.170 4.130 3.960 -0.000 0.000 0.209 26 G HA3 0.170 4.130 3.960 -0.000 0.000 0.209 26 G C 0.996 175.929 174.900 0.055 0.000 1.157 26 G CA 0.871 45.979 45.100 0.013 0.000 0.779 26 G HN 0.398 nan 8.290 nan 0.000 0.539 27 S N -0.257 115.479 115.700 0.060 0.000 2.575 27 S HA 0.322 4.792 4.470 -0.000 0.000 0.237 27 S C 1.281 175.985 174.600 0.173 0.000 0.975 27 S CA -0.418 57.863 58.200 0.135 0.000 0.960 27 S CB 0.382 63.575 63.200 -0.011 0.000 0.822 27 S HN 0.387 nan 8.310 nan 0.000 0.472 28 L N 0.877 122.171 121.223 0.118 0.000 2.614 28 L HA 0.282 4.622 4.340 -0.000 0.000 0.185 28 L C 0.964 177.892 176.870 0.096 0.000 1.098 28 L CA 0.340 55.244 54.840 0.106 0.000 0.852 28 L CB 0.052 42.148 42.059 0.061 0.000 1.213 28 L HN 0.170 nan 8.230 nan 0.000 0.491 29 V N -0.428 119.524 119.914 0.063 0.000 3.297 29 V HA 0.126 4.246 4.120 -0.000 0.000 0.357 29 V C 1.018 177.112 176.094 0.001 0.000 1.238 29 V CA 0.866 63.189 62.300 0.039 0.000 1.454 29 V CB -0.952 30.887 31.823 0.028 0.000 1.159 29 V HN 0.636 nan 8.190 nan 0.000 0.435 30 R N -0.578 119.906 120.500 -0.027 0.000 2.624 30 R HA 0.210 4.550 4.340 -0.000 0.000 0.176 30 R C 1.210 177.307 176.300 -0.339 0.000 0.956 30 R CA 0.637 56.623 56.100 -0.191 0.000 1.723 30 R CB -0.009 30.137 30.300 -0.256 0.000 1.693 30 R HN 0.527 nan 8.270 nan 0.000 0.520 31 H N 1.034 120.116 119.070 0.020 0.000 2.986 31 H HA 0.351 4.907 4.556 -0.000 0.000 0.267 31 H C -0.066 175.285 175.328 0.037 0.000 1.072 31 H CA 0.518 56.580 56.048 0.024 0.000 1.202 31 H CB 0.874 30.646 29.762 0.017 0.000 1.535 31 H HN 0.116 nan 8.280 nan 0.000 0.522 32 E N -0.411 119.864 120.200 0.125 0.000 3.708 32 E HA -0.240 4.110 4.350 -0.000 0.000 0.307 32 E C -0.061 176.613 176.600 0.122 0.000 0.696 32 E CA 1.507 57.973 56.400 0.109 0.000 1.048 32 E CB -1.699 28.050 29.700 0.081 0.000 1.556 32 E HN 0.536 nan 8.360 nan 0.000 0.448 33 I N -0.329 120.325 120.570 0.141 0.000 2.969 33 I HA 0.630 4.800 4.170 -0.000 0.000 0.307 33 I C -0.073 176.106 176.117 0.103 0.000 1.149 33 I CA -1.039 60.345 61.300 0.140 0.000 1.008 33 I CB 2.476 40.575 38.000 0.165 0.000 1.232 33 I HN -0.161 nan 8.210 nan 0.000 0.435 34 I N 2.565 123.183 120.570 0.079 0.000 2.649 34 I HA 0.281 4.451 4.170 -0.000 0.000 0.289 34 I C -1.236 174.788 176.117 -0.155 0.000 1.222 34 I CA -0.605 60.675 61.300 -0.033 0.000 1.046 34 I CB 2.610 40.588 38.000 -0.037 0.000 1.272 34 I HN 0.624 nan 8.210 nan 0.000 0.425 35 K N 4.053 124.266 120.400 -0.313 0.000 2.138 35 K HA 0.810 5.130 4.320 -0.000 0.000 0.263 35 K C -0.477 175.942 176.600 -0.301 0.000 0.965 35 K CA -0.579 55.386 56.287 -0.537 0.000 0.868 35 K CB 2.448 34.514 32.500 -0.724 0.000 1.083 35 K HN 0.571 nan 8.250 nan 0.000 0.443 36 T N -0.114 114.288 114.554 -0.253 0.000 2.648 36 T HA 0.096 4.446 4.350 -0.000 0.000 0.300 36 T C -1.130 173.499 174.700 -0.117 0.000 1.751 36 T CA -0.719 61.282 62.100 -0.164 0.000 0.959 36 T CB 0.745 69.522 68.868 -0.152 0.000 1.888 36 T HN 0.545 nan 8.240 nan 0.000 0.480 37 T N 2.894 117.397 114.554 -0.085 0.000 2.934 37 T HA 0.126 4.476 4.350 -0.000 0.000 0.306 37 T C 1.499 176.176 174.700 -0.038 0.000 1.042 37 T CA 0.102 62.173 62.100 -0.048 0.000 1.145 37 T CB 0.487 69.336 68.868 -0.032 0.000 0.982 37 T HN 0.512 nan 8.240 nan 0.000 0.544 38 L N 6.142 127.351 121.223 -0.023 0.000 1.989 38 L HA 0.031 4.371 4.340 -0.000 0.000 0.211 38 L C -0.902 175.969 176.870 0.002 0.000 1.071 38 L CA 1.832 56.663 54.840 -0.014 0.000 0.749 38 L CB -1.606 40.445 42.059 -0.013 0.000 0.890 38 L HN 0.487 nan 8.230 nan 0.000 0.431 39 P HA -0.071 nan 4.420 nan 0.000 0.242 39 P C 1.156 178.491 177.300 0.057 0.000 1.197 39 P CA 1.093 64.212 63.100 0.032 0.000 0.765 39 P CB 0.008 31.727 31.700 0.032 0.000 0.936 40 K N -0.921 119.498 120.400 0.032 0.000 2.348 40 K HA 0.243 4.563 4.320 -0.000 0.000 0.194 40 K C 1.710 178.318 176.600 0.014 0.000 1.052 40 K CA 0.394 56.697 56.287 0.027 0.000 1.004 40 K CB 0.185 32.647 32.500 -0.062 0.000 0.873 40 K HN -0.043 nan 8.250 nan 0.000 0.523 41 A N 1.033 123.853 122.820 0.001 0.000 1.943 41 A HA -0.001 4.319 4.320 -0.000 0.000 0.213 41 A C 1.612 179.218 177.584 0.036 0.000 1.181 41 A CA 0.803 52.842 52.037 0.003 0.000 0.653 41 A CB -0.057 18.931 19.000 -0.021 0.000 0.833 41 A HN 0.098 nan 8.150 nan 0.000 0.451 42 K N -0.058 120.362 120.400 0.034 0.000 2.519 42 K HA -0.082 4.238 4.320 -0.000 0.000 0.196 42 K C 1.278 177.908 176.600 0.050 0.000 1.041 42 K CA 1.039 57.343 56.287 0.029 0.000 0.954 42 K CB 0.113 32.624 32.500 0.018 0.000 0.774 42 K HN 0.456 nan 8.250 nan 0.000 0.480 43 E N -0.077 120.194 120.200 0.118 0.000 2.175 43 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 43 E C 1.720 178.470 176.600 0.249 0.000 0.934 43 E CA 0.208 56.715 56.400 0.180 0.000 0.870 43 E CB -0.292 29.620 29.700 0.352 0.000 0.838 43 E HN 0.095 nan 8.360 nan 0.000 0.474 44 L N 2.221 123.646 121.223 0.337 0.000 2.351 44 L HA -0.173 4.167 4.340 -0.000 0.000 0.220 44 L C 1.988 178.929 176.870 0.118 0.000 1.127 44 L CA 1.477 56.477 54.840 0.267 0.000 0.786 44 L CB -0.198 41.905 42.059 0.073 0.000 0.914 44 L HN -0.017 nan 8.230 nan 0.000 0.443 45 R N -0.430 120.106 120.500 0.059 0.000 2.062 45 R HA -0.050 4.290 4.340 -0.000 0.000 0.229 45 R C 2.005 178.282 176.300 -0.038 0.000 1.128 45 R CA 1.517 57.610 56.100 -0.011 0.000 0.960 45 R CB -0.376 29.903 30.300 -0.035 0.000 0.855 45 R HN 0.404 nan 8.270 nan 0.000 0.432 46 R N 0.383 120.865 120.500 -0.030 0.000 2.357 46 R HA -0.003 4.337 4.340 -0.000 0.000 0.202 46 R C 1.195 177.458 176.300 -0.062 0.000 1.047 46 R CA 0.477 56.539 56.100 -0.064 0.000 1.034 46 R CB 0.110 30.364 30.300 -0.078 0.000 0.875 46 R HN 0.070 nan 8.270 nan 0.000 0.473 47 V N -0.791 119.111 119.914 -0.021 0.000 3.548 47 V HA 0.033 4.153 4.120 -0.000 0.000 0.279 47 V C 1.111 177.210 176.094 0.009 0.000 1.446 47 V CA 0.333 62.630 62.300 -0.004 0.000 1.023 47 V CB 1.469 33.317 31.823 0.042 0.000 0.820 47 V HN 0.021 nan 8.190 nan 0.000 0.438 48 V N -0.542 119.372 119.914 0.000 0.000 3.660 48 V HA 0.173 4.293 4.120 -0.000 0.000 0.276 48 V C 1.754 177.827 176.094 -0.035 0.000 1.317 48 V CA 0.720 63.018 62.300 -0.003 0.000 1.097 48 V CB 0.345 32.174 31.823 0.010 0.000 0.863 48 V HN 0.515 nan 8.190 nan 0.000 0.438 49 E N 0.283 120.432 120.200 -0.085 0.000 2.460 49 E HA 0.028 4.378 4.350 -0.000 0.000 0.200 49 E C -0.953 175.594 176.600 -0.088 0.000 1.011 49 E CA 0.029 56.332 56.400 -0.162 0.000 0.912 49 E CB -0.035 29.454 29.700 -0.353 0.000 0.953 49 E HN 0.565 nan 8.360 nan 0.000 0.494 50 P HA -0.019 nan 4.420 nan 0.000 0.222 50 P C 1.151 178.447 177.300 -0.008 0.000 1.157 50 P CA 0.608 63.692 63.100 -0.025 0.000 0.816 50 P CB 0.265 31.947 31.700 -0.029 0.000 0.813 51 L N -1.032 120.182 121.223 -0.014 0.000 2.650 51 L HA 0.098 4.438 4.340 -0.000 0.000 0.235 51 L C 1.732 178.559 176.870 -0.071 0.000 1.149 51 L CA 0.460 55.282 54.840 -0.029 0.000 0.887 51 L CB -0.225 41.824 42.059 -0.017 0.000 1.021 51 L HN -0.036 nan 8.230 nan 0.000 0.441 52 I N -1.634 118.925 120.570 -0.017 0.000 2.947 52 I HA -0.117 4.053 4.170 -0.000 0.000 0.263 52 I C 1.998 178.102 176.117 -0.022 0.000 1.130 52 I CA 0.642 61.934 61.300 -0.013 0.000 1.448 52 I CB 0.188 38.266 38.000 0.130 0.000 1.222 52 I HN 0.095 nan 8.210 nan 0.000 0.453 53 T N 2.426 117.022 114.554 0.070 0.000 3.051 53 T HA -0.079 4.271 4.350 -0.000 0.000 0.269 53 T C 1.741 176.451 174.700 0.017 0.000 1.127 53 T CA 0.994 63.131 62.100 0.061 0.000 1.107 53 T CB -0.243 68.692 68.868 0.110 0.000 0.898 53 T HN 0.400 nan 8.240 nan 0.000 0.517 54 L N -0.728 120.488 121.223 -0.011 0.000 2.354 54 L HA 0.563 4.903 4.340 -0.000 0.000 0.212 54 L C 2.279 179.114 176.870 -0.059 0.000 1.091 54 L CA 0.377 55.226 54.840 0.015 0.000 0.828 54 L CB -0.370 41.718 42.059 0.047 0.000 0.973 54 L HN 0.067 nan 8.230 nan 0.000 0.461 55 A N 0.132 122.749 122.820 -0.338 0.000 2.252 55 A HA -0.006 4.314 4.320 -0.000 0.000 0.207 55 A C 2.063 179.393 177.584 -0.423 0.000 1.194 55 A CA 0.484 51.922 52.037 -0.998 0.000 0.809 55 A CB -0.496 17.887 19.000 -1.029 0.000 0.814 55 A HN 0.469 nan 8.150 nan 0.000 0.482 56 K N 0.473 120.797 120.400 -0.127 0.000 2.404 56 K HA 0.028 4.348 4.320 -0.000 0.000 0.194 56 K C 0.030 176.667 176.600 0.062 0.000 1.023 56 K CA 0.947 57.220 56.287 -0.023 0.000 1.094 56 K CB 0.060 32.551 32.500 -0.014 0.000 0.841 56 K HN 0.585 nan 8.250 nan 0.000 0.523 57 T N -3.455 111.187 114.554 0.147 0.000 2.864 57 T HA 0.250 4.600 4.350 -0.000 0.000 0.299 57 T C -0.135 174.775 174.700 0.349 0.000 1.166 57 T CA -1.064 61.151 62.100 0.192 0.000 1.007 57 T CB 1.926 70.875 68.868 0.134 0.000 1.219 57 T HN -0.209 nan 8.240 nan 0.000 0.506 58 D N 0.542 121.060 120.400 0.197 0.000 2.502 58 D HA 0.374 5.014 4.640 -0.000 0.000 0.271 58 D C 0.252 176.547 176.300 -0.009 0.000 1.228 58 D CA 1.088 55.134 54.000 0.077 0.000 1.032 58 D CB 0.314 41.125 40.800 0.019 0.000 0.925 58 D HN 1.015 nan 8.370 nan 0.000 0.248 59 S N -1.069 114.610 115.700 -0.035 0.000 3.089 59 S HA -0.155 4.315 4.470 -0.000 0.000 0.857 59 S C 0.967 175.524 174.600 -0.071 0.000 1.012 59 S CA 0.482 58.664 58.200 -0.031 0.000 1.286 59 S CB -0.959 62.249 63.200 0.013 0.000 0.913 59 S HN 0.583 nan 8.310 nan 0.000 0.247 60 V N 3.340 123.218 119.914 -0.060 0.000 2.982 60 V HA 0.197 4.317 4.120 -0.000 0.000 0.265 60 V C 2.291 178.354 176.094 -0.052 0.000 1.122 60 V CA 2.326 64.584 62.300 -0.070 0.000 1.143 60 V CB -1.926 29.865 31.823 -0.054 0.000 0.726 60 V HN 1.585 nan 8.190 nan 0.000 0.507 61 A N 1.808 124.613 122.820 -0.024 0.000 1.839 61 A HA 0.002 4.322 4.320 -0.000 0.000 0.213 61 A C 1.291 178.890 177.584 0.024 0.000 1.274 61 A CA 1.309 53.348 52.037 0.005 0.000 0.608 61 A CB -1.047 17.968 19.000 0.024 0.000 0.920 61 A HN 0.642 nan 8.150 nan 0.000 0.465 62 N N -1.549 117.193 118.700 0.069 0.000 2.202 62 N HA 0.210 4.950 4.740 -0.000 0.000 0.218 62 N C 0.852 176.393 175.510 0.051 0.000 1.328 62 N CA 0.929 54.073 53.050 0.157 0.000 0.884 62 N CB -0.028 38.646 38.487 0.311 0.000 1.106 62 N HN 0.520 nan 8.380 nan 0.000 0.439 63 R N -1.969 118.644 120.500 0.189 0.000 3.590 63 R HA -0.237 4.103 4.340 -0.000 0.000 0.463 63 R C 0.824 177.211 176.300 0.146 0.000 0.657 63 R CA 1.780 57.865 56.100 -0.025 0.000 1.512 63 R CB -0.868 29.151 30.300 -0.470 0.000 2.154 63 R HN 0.742 nan 8.270 nan 0.000 0.409 64 R N -1.098 119.473 120.500 0.118 0.000 2.107 64 R HA 0.228 4.568 4.340 -0.000 0.000 0.195 64 R C 1.619 178.017 176.300 0.163 0.000 1.214 64 R CA 0.783 56.946 56.100 0.105 0.000 1.129 64 R CB -0.282 30.021 30.300 0.006 0.000 1.045 64 R HN -0.020 nan 8.270 nan 0.000 0.489 65 L N 1.379 122.678 121.223 0.127 0.000 2.129 65 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 65 L C 2.350 179.315 176.870 0.158 0.000 1.087 65 L CA 2.030 56.944 54.840 0.122 0.000 0.757 65 L CB -0.576 41.544 42.059 0.101 0.000 0.896 65 L HN 0.289 nan 8.230 nan 0.000 0.434 66 A N -2.052 120.899 122.820 0.218 0.000 2.081 66 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 66 A C 2.102 179.828 177.584 0.236 0.000 1.158 66 A CA 0.303 52.479 52.037 0.231 0.000 0.724 66 A CB -0.559 18.650 19.000 0.348 0.000 0.826 66 A HN 0.347 nan 8.150 nan 0.000 0.463 67 F N 1.050 121.068 119.950 0.113 0.000 2.187 67 F HA 0.139 4.666 4.527 0.000 0.000 0.295 67 F C 2.414 178.249 175.800 0.058 0.000 1.091 67 F CA 0.640 58.689 58.000 0.081 0.000 1.308 67 F CB -0.496 38.536 39.000 0.053 0.000 1.030 67 F HN 0.240 nan 8.300 nan 0.000 0.487 68 A N 1.801 124.860 122.820 0.399 0.000 1.869 68 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 68 A C 1.159 178.825 177.584 0.136 0.000 1.203 68 A CA 1.530 53.720 52.037 0.255 0.000 0.638 68 A CB -1.044 18.051 19.000 0.159 0.000 0.831 68 A HN 0.398 nan 8.150 nan 0.000 0.450 69 R N -0.257 120.300 120.500 0.095 0.000 2.370 69 R HA 0.299 4.639 4.340 -0.000 0.000 0.309 69 R C -0.547 175.754 176.300 0.001 0.000 1.059 69 R CA 0.724 56.852 56.100 0.046 0.000 0.981 69 R CB -0.826 29.499 30.300 0.042 0.000 0.972 69 R HN 0.290 nan 8.270 nan 0.000 0.437 70 T N 1.304 115.845 114.554 -0.021 0.000 3.967 70 T HA -0.183 4.167 4.350 -0.000 0.000 0.366 70 T C 0.407 174.994 174.700 -0.188 0.000 0.759 70 T CA 1.029 63.089 62.100 -0.066 0.000 1.971 70 T CB -1.170 67.673 68.868 -0.043 0.000 1.806 70 T HN 0.780 nan 8.240 nan 0.000 0.825 71 R N 1.696 122.071 120.500 -0.209 0.000 3.236 71 R HA 0.083 4.423 4.340 -0.000 0.000 0.350 71 R C -0.419 175.604 176.300 -0.461 0.000 0.770 71 R CA 0.913 56.748 56.100 -0.442 0.000 1.049 71 R CB -0.153 30.091 30.300 -0.094 0.000 0.909 71 R HN 0.388 nan 8.270 nan 0.000 0.381 72 D N 2.959 122.937 120.400 -0.703 0.000 2.684 72 D HA 0.061 4.701 4.640 -0.000 0.000 0.233 72 D C -0.246 175.874 176.300 -0.301 0.000 1.374 72 D CA -0.415 53.374 54.000 -0.350 0.000 0.906 72 D CB 0.065 40.753 40.800 -0.186 0.000 1.526 72 D HN 0.595 nan 8.370 nan 0.000 0.518 73 N N 0.928 119.497 118.700 -0.219 0.000 2.184 73 N HA -0.230 4.510 4.740 -0.000 0.000 0.190 73 N C 1.604 177.128 175.510 0.024 0.000 1.011 73 N CA 1.406 54.470 53.050 0.024 0.000 0.867 73 N CB 0.136 38.742 38.487 0.198 0.000 0.993 73 N HN 0.599 nan 8.380 nan 0.000 0.433 74 E N 0.876 121.073 120.200 -0.006 0.000 2.147 74 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 74 E C 1.702 178.305 176.600 0.005 0.000 1.005 74 E CA 1.546 57.946 56.400 0.000 0.000 0.810 74 E CB -0.068 29.622 29.700 -0.016 0.000 0.736 74 E HN 0.618 nan 8.360 nan 0.000 0.460 75 I N -1.183 119.381 120.570 -0.011 0.000 3.854 75 I HA 0.020 4.190 4.170 -0.000 0.000 0.312 75 I C 1.957 178.112 176.117 0.064 0.000 1.273 75 I CA 0.279 61.584 61.300 0.009 0.000 1.298 75 I CB 0.367 38.358 38.000 -0.016 0.000 1.071 75 I HN 0.051 nan 8.210 nan 0.000 0.428 76 V N -0.555 119.411 119.914 0.087 0.000 2.970 76 V HA 0.133 4.253 4.120 -0.000 0.000 0.260 76 V C 2.444 178.695 176.094 0.262 0.000 1.100 76 V CA 1.240 63.688 62.300 0.246 0.000 1.122 76 V CB -1.528 30.444 31.823 0.249 0.000 0.721 76 V HN 0.436 nan 8.190 nan 0.000 0.483 77 A N 0.799 123.705 122.820 0.144 0.000 1.844 77 A HA 0.010 4.330 4.320 -0.000 0.000 0.212 77 A C 2.176 179.824 177.584 0.108 0.000 1.221 77 A CA 1.481 53.587 52.037 0.114 0.000 0.607 77 A CB -0.653 18.386 19.000 0.065 0.000 0.878 77 A HN 0.437 nan 8.150 nan 0.000 0.451 78 K N -0.584 119.856 120.400 0.067 0.000 2.442 78 K HA 0.086 4.406 4.320 -0.000 0.000 0.199 78 K C 0.338 176.971 176.600 0.055 0.000 1.044 78 K CA 0.314 56.627 56.287 0.045 0.000 0.941 78 K CB -0.518 31.992 32.500 0.016 0.000 0.759 78 K HN 0.485 nan 8.250 nan 0.000 0.472 79 L N -0.857 120.421 121.223 0.092 0.000 2.400 79 L HA 0.185 4.525 4.340 -0.000 0.000 0.264 79 L C 0.596 177.570 176.870 0.175 0.000 1.061 79 L CA -0.519 54.337 54.840 0.028 0.000 0.799 79 L CB 0.389 42.409 42.059 -0.065 0.000 1.240 79 L HN 0.175 nan 8.230 nan 0.000 0.461 80 F N -1.113 118.861 119.950 0.040 0.000 2.570 80 F HA -0.431 4.096 4.527 -0.000 0.000 0.686 80 F C 1.275 177.087 175.800 0.020 0.000 0.486 80 F CA 1.690 59.709 58.000 0.032 0.000 0.694 80 F CB -1.151 37.870 39.000 0.034 0.000 1.595 80 F HN 0.545 nan 8.300 nan 0.000 0.263 81 N N 1.643 120.488 118.700 0.243 0.000 2.683 81 N HA 0.184 4.924 4.740 -0.000 0.000 0.256 81 N C 0.740 176.290 175.510 0.067 0.000 1.270 81 N CA 1.311 54.434 53.050 0.121 0.000 0.954 81 N CB 0.555 39.100 38.487 0.098 0.000 1.289 81 N HN 0.769 nan 8.380 nan 0.000 0.508 82 E N -1.570 118.658 120.200 0.047 0.000 2.428 82 E HA 0.016 4.366 4.350 -0.000 0.000 0.285 82 E C 0.328 176.911 176.600 -0.028 0.000 1.083 82 E CA -0.181 56.221 56.400 0.003 0.000 2.109 82 E CB -0.620 29.085 29.700 0.008 0.000 2.554 82 E HN -0.002 nan 8.360 nan 0.000 1.108 83 L N 1.499 122.719 121.223 -0.005 0.000 2.179 83 L HA 0.219 4.559 4.340 -0.000 0.000 0.208 83 L C 2.265 179.146 176.870 0.019 0.000 1.096 83 L CA 2.046 56.903 54.840 0.028 0.000 0.779 83 L CB -0.688 41.466 42.059 0.158 0.000 0.922 83 L HN 0.429 nan 8.230 nan 0.000 0.443 84 G N 0.315 109.099 108.800 -0.026 0.000 2.503 84 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.221 84 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.221 84 G C -0.863 174.029 174.900 -0.014 0.000 1.131 84 G CA 0.953 46.031 45.100 -0.036 0.000 0.756 84 G HN 0.339 nan 8.290 nan 0.000 0.572 85 P HA 0.084 nan 4.420 nan 0.000 0.212 85 P C 1.831 179.072 177.300 -0.100 0.000 1.171 85 P CA 0.549 63.625 63.100 -0.041 0.000 0.892 85 P CB -0.026 31.655 31.700 -0.031 0.000 0.769 86 R N -1.388 119.012 120.500 -0.167 0.000 2.211 86 R HA -0.095 4.245 4.340 -0.000 0.000 0.240 86 R C 0.639 176.635 176.300 -0.507 0.000 1.144 86 R CA 1.155 57.049 56.100 -0.343 0.000 0.992 86 R CB -0.606 29.426 30.300 -0.447 0.000 0.869 86 R HN 0.233 nan 8.270 nan 0.000 0.462 87 F N -1.478 118.367 119.950 -0.175 0.000 2.805 87 F HA 0.349 4.876 4.527 -0.000 0.000 0.317 87 F C 1.212 176.836 175.800 -0.292 0.000 1.146 87 F CA -0.765 57.048 58.000 -0.310 0.000 1.265 87 F CB 0.602 39.292 39.000 -0.517 0.000 0.992 87 F HN -0.097 nan 8.300 nan 0.000 0.511 88 A N -0.514 122.284 122.820 -0.037 0.000 2.072 88 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 88 A C 2.248 179.820 177.584 -0.021 0.000 1.156 88 A CA 1.457 53.475 52.037 -0.030 0.000 0.701 88 A CB -0.476 18.512 19.000 -0.020 0.000 0.816 88 A HN 0.320 nan 8.150 nan 0.000 0.458 89 S N -0.197 115.489 115.700 -0.023 0.000 2.348 89 S HA 0.016 4.486 4.470 -0.000 0.000 0.219 89 S C 1.353 175.965 174.600 0.019 0.000 1.033 89 S CA 0.257 58.454 58.200 -0.006 0.000 0.974 89 S CB -0.409 62.781 63.200 -0.017 0.000 0.868 89 S HN 0.520 nan 8.310 nan 0.000 0.459 90 R N 1.314 121.839 120.500 0.041 0.000 2.980 90 R HA 0.372 4.712 4.340 -0.000 0.000 0.285 90 R C -0.061 176.276 176.300 0.062 0.000 1.072 90 R CA 0.830 56.981 56.100 0.084 0.000 1.203 90 R CB 0.035 30.438 30.300 0.172 0.000 1.163 90 R HN 0.534 nan 8.270 nan 0.000 0.545 91 A N -0.189 122.738 122.820 0.178 0.000 3.009 91 A HA 0.358 4.678 4.320 -0.000 0.000 0.198 91 A C 0.074 177.804 177.584 0.243 0.000 1.289 91 A CA 0.103 52.264 52.037 0.205 0.000 1.343 91 A CB 0.175 19.238 19.000 0.104 0.000 1.180 91 A HN 0.864 nan 8.150 nan 0.000 0.689 92 G N -0.637 108.411 108.800 0.413 0.000 4.338 92 G HA2 0.398 4.358 3.960 -0.000 0.000 0.195 92 G HA3 0.398 4.358 3.960 -0.000 0.000 0.195 92 G C 0.685 175.457 174.900 -0.214 0.000 1.164 92 G CA 0.562 45.678 45.100 0.028 0.000 0.872 92 G HN 1.466 nan 8.290 nan 0.000 0.301 93 G N 0.724 109.542 108.800 0.029 0.000 3.005 93 G HA2 0.515 4.475 3.960 -0.000 0.000 0.342 93 G HA3 0.515 4.475 3.960 -0.000 0.000 0.342 93 G C 0.096 175.068 174.900 0.121 0.000 1.101 93 G CA -0.321 44.759 45.100 -0.032 0.000 1.225 93 G HN 0.291 nan 8.290 nan 0.000 0.462 94 Y N 0.712 120.809 120.300 -0.339 0.000 2.485 94 Y HA 0.384 4.934 4.550 -0.000 0.000 0.260 94 Y C 1.104 176.811 175.900 -0.320 0.000 1.173 94 Y CA -1.494 56.183 58.100 -0.706 0.000 1.252 94 Y CB -0.146 37.481 38.460 -1.388 0.000 1.123 94 Y HN 0.319 nan 8.280 nan 0.000 0.524 95 T N 0.909 115.422 114.554 -0.068 0.000 3.237 95 T HA 0.478 4.828 4.350 -0.000 0.000 0.319 95 T C -1.095 173.605 174.700 -0.000 0.000 1.037 95 T CA -0.690 61.401 62.100 -0.016 0.000 1.048 95 T CB 0.909 69.747 68.868 -0.049 0.000 1.081 95 T HN 0.136 nan 8.240 nan 0.000 0.455 96 R N 3.381 123.904 120.500 0.038 0.000 2.500 96 R HA 0.609 4.949 4.340 -0.000 0.000 0.275 96 R C 1.538 177.860 176.300 0.036 0.000 1.051 96 R CA -0.314 55.806 56.100 0.035 0.000 1.088 96 R CB 0.412 30.740 30.300 0.047 0.000 1.063 96 R HN 0.749 nan 8.270 nan 0.000 0.511 97 I N 0.561 121.148 120.570 0.028 0.000 2.556 97 I HA 0.217 4.387 4.170 -0.000 0.000 0.251 97 I C -0.090 176.064 176.117 0.061 0.000 1.105 97 I CA -0.076 61.244 61.300 0.034 0.000 1.436 97 I CB -0.039 37.970 38.000 0.014 0.000 1.139 97 I HN 0.454 nan 8.210 nan 0.000 0.438 98 L N 3.079 124.330 121.223 0.047 0.000 3.887 98 L HA -0.199 4.141 4.340 -0.000 0.000 0.546 98 L C 0.080 177.007 176.870 0.095 0.000 1.196 98 L CA 1.113 55.984 54.840 0.052 0.000 0.777 98 L CB -1.471 40.614 42.059 0.043 0.000 1.346 98 L HN 0.590 nan 8.230 nan 0.000 0.810 99 K N -0.126 120.306 120.400 0.052 0.000 2.322 99 K HA 0.403 4.723 4.320 -0.000 0.000 0.283 99 K C 1.230 177.858 176.600 0.046 0.000 1.042 99 K CA -0.100 56.215 56.287 0.047 0.000 0.958 99 K CB 1.046 33.542 32.500 -0.006 0.000 0.984 99 K HN 0.471 nan 8.250 nan 0.000 0.473 100 C N 1.507 120.861 119.300 0.091 0.000 6.190 100 C HA 0.732 5.192 4.460 -0.000 0.000 0.210 100 C C 0.927 175.886 174.990 -0.051 0.000 1.887 100 C CA 0.427 59.484 59.018 0.066 0.000 1.589 100 C CB -1.038 26.817 27.740 0.192 0.000 1.880 100 C HN 1.029 nan 8.230 nan 0.000 0.445 101 G N -1.792 106.971 108.800 -0.062 0.000 2.318 101 G HA2 0.450 4.410 3.960 -0.000 0.000 0.302 101 G HA3 0.450 4.410 3.960 -0.000 0.000 0.302 101 G C -0.960 173.902 174.900 -0.063 0.000 1.633 101 G CA -0.402 44.573 45.100 -0.209 0.000 0.965 101 G HN 1.073 nan 8.290 nan 0.000 0.698 102 F N -0.783 119.172 119.950 0.008 0.000 2.086 102 F HA -0.117 4.410 4.527 -0.000 0.000 0.338 102 F C 0.894 176.693 175.800 -0.002 0.000 1.105 102 F CA 0.539 58.541 58.000 0.002 0.000 1.151 102 F CB -0.414 38.590 39.000 0.005 0.000 1.729 102 F HN 0.924 nan 8.300 nan 0.000 0.750 103 R N 2.318 122.927 120.500 0.182 0.000 2.528 103 R HA 0.752 5.092 4.340 -0.000 0.000 0.271 103 R C 1.197 177.532 176.300 0.057 0.000 1.056 103 R CA 0.068 56.219 56.100 0.084 0.000 1.117 103 R CB 1.140 31.464 30.300 0.041 0.000 1.085 103 R HN 0.621 nan 8.270 nan 0.000 0.530 104 A N 3.055 125.894 122.820 0.032 0.000 2.546 104 A HA -0.116 4.204 4.320 -0.000 0.000 0.190 104 A C 1.816 179.401 177.584 0.002 0.000 1.102 104 A CA 1.654 53.700 52.037 0.015 0.000 0.909 104 A CB -1.976 17.029 19.000 0.008 0.000 0.818 104 A HN 0.974 nan 8.150 nan 0.000 0.557 105 G N 0.749 109.548 108.800 -0.002 0.000 2.896 105 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.225 105 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.225 105 G C 0.377 175.270 174.900 -0.011 0.000 1.265 105 G CA 1.523 46.618 45.100 -0.008 0.000 0.778 105 G HN 0.995 nan 8.290 nan 0.000 0.714 106 D N -0.179 120.218 120.400 -0.005 0.000 2.382 106 D HA 0.042 4.682 4.640 -0.000 0.000 0.245 106 D C 0.258 176.559 176.300 0.002 0.000 1.120 106 D CA -0.494 53.503 54.000 -0.004 0.000 0.890 106 D CB 0.147 40.949 40.800 0.003 0.000 1.201 106 D HN 0.316 nan 8.370 nan 0.000 0.433 107 N N 0.886 119.575 118.700 -0.019 0.000 3.103 107 N HA 0.205 4.945 4.740 -0.000 0.000 0.305 107 N C -1.099 174.453 175.510 0.069 0.000 1.232 107 N CA -0.354 52.674 53.050 -0.036 0.000 1.190 107 N CB -0.199 38.205 38.487 -0.139 0.000 1.461 107 N HN 0.518 nan 8.380 nan 0.000 0.538 108 A N 2.651 125.539 122.820 0.113 0.000 2.304 108 A HA 0.431 4.751 4.320 -0.000 0.000 0.314 108 A C -2.373 175.295 177.584 0.140 0.000 1.187 108 A CA -1.579 50.527 52.037 0.114 0.000 0.810 108 A CB 0.924 19.956 19.000 0.053 0.000 1.183 108 A HN 0.289 nan 8.150 nan 0.000 0.487 109 P HA 0.014 nan 4.420 nan 0.000 0.256 109 P C -0.526 176.777 177.300 0.004 0.000 1.173 109 P CA 0.897 64.023 63.100 0.043 0.000 0.768 109 P CB 0.233 31.943 31.700 0.018 0.000 0.758 110 M N 2.393 121.982 119.600 -0.018 0.000 2.705 110 M HA 0.733 5.213 4.480 -0.000 0.000 0.311 110 M C 0.333 176.599 176.300 -0.057 0.000 1.214 110 M CA -0.762 54.510 55.300 -0.047 0.000 0.920 110 M CB 2.367 34.937 32.600 -0.050 0.000 1.687 110 M HN 0.353 nan 8.290 nan 0.000 0.481 111 A N 0.690 123.452 122.820 -0.097 0.000 2.733 111 A HA 0.847 5.167 4.320 -0.000 0.000 0.299 111 A C -2.109 175.388 177.584 -0.145 0.000 1.252 111 A CA -0.427 51.584 52.037 -0.042 0.000 0.677 111 A CB 1.505 20.496 19.000 -0.014 0.000 1.361 111 A HN 0.740 nan 8.150 nan 0.000 0.528 112 Y N -0.278 120.009 120.300 -0.021 0.000 2.379 112 Y HA 0.388 4.938 4.550 -0.000 0.000 0.342 112 Y C -0.583 175.313 175.900 -0.007 0.000 1.126 112 Y CA -0.120 57.972 58.100 -0.014 0.000 1.310 112 Y CB 1.540 39.993 38.460 -0.011 0.000 1.115 112 Y HN 0.639 nan 8.280 nan 0.000 0.505 113 I N 4.591 125.216 120.570 0.092 0.000 2.325 113 I HA 0.352 4.522 4.170 -0.000 0.000 0.291 113 I C -0.453 175.720 176.117 0.093 0.000 1.019 113 I CA 0.130 61.473 61.300 0.072 0.000 1.302 113 I CB 0.451 38.467 38.000 0.027 0.000 1.401 113 I HN 0.616 nan 8.210 nan 0.000 0.485 114 E N 8.044 128.302 120.200 0.097 0.000 2.408 114 E HA 0.373 4.723 4.350 -0.000 0.000 0.275 114 E C -1.795 174.872 176.600 0.112 0.000 0.935 114 E CA -0.764 55.701 56.400 0.108 0.000 0.775 114 E CB 1.964 31.734 29.700 0.117 0.000 1.277 114 E HN 0.611 nan 8.360 nan 0.000 0.455 115 L N 2.128 123.439 121.223 0.147 0.000 2.395 115 L HA 0.233 4.573 4.340 -0.000 0.000 0.269 115 L C 1.663 178.693 176.870 0.266 0.000 1.133 115 L CA -0.726 54.254 54.840 0.233 0.000 0.812 115 L CB 0.915 43.166 42.059 0.320 0.000 1.125 115 L HN 0.432 nan 8.230 nan 0.000 0.452 116 V N 0.686 120.840 119.914 0.400 0.000 2.759 116 V HA -0.186 3.934 4.120 -0.000 0.000 0.256 116 V C 1.110 177.328 176.094 0.207 0.000 1.080 116 V CA 1.771 64.254 62.300 0.306 0.000 1.101 116 V CB -0.826 31.210 31.823 0.354 0.000 0.698 116 V HN 1.002 nan 8.190 nan 0.000 0.477 117 D N -0.188 120.307 120.400 0.160 0.000 2.722 117 D HA 0.007 4.647 4.640 -0.000 0.000 0.239 117 D C 1.200 177.488 176.300 -0.020 0.000 1.249 117 D CA -0.285 53.693 54.000 -0.036 0.000 0.830 117 D CB -0.501 40.133 40.800 -0.278 0.000 1.025 117 D HN 0.246 nan 8.370 nan 0.000 0.486 118 R N 1.049 121.572 120.500 0.038 0.000 3.192 118 R HA 0.043 4.383 4.340 -0.000 0.000 0.264 118 R C -0.016 176.291 176.300 0.011 0.000 1.464 118 R CA -0.100 56.017 56.100 0.029 0.000 1.309 118 R CB -0.396 29.938 30.300 0.057 0.000 1.283 118 R HN 0.128 nan 8.270 nan 0.000 0.584 119 S N 0.133 115.831 115.700 -0.004 0.000 3.988 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.180 119 S C 0.234 174.828 174.600 -0.010 0.000 1.242 119 S CA -0.533 57.663 58.200 -0.008 0.000 0.947 119 S CB 0.043 63.234 63.200 -0.015 0.000 1.519 119 S HN 0.356 nan 8.310 nan 0.000 0.439 120 E N 0.000 120.198 120.200 -0.004 0.000 2.725 120 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 120 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 120 E CB 0.000 29.702 29.700 0.004 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440