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 1pt1_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMIRTMLQG KLARVKVTHA DLHYEGSCAI DQDFLDAAGI LENEAIDIWN DATA SEQUENCE VTNGKRFSTY AIAAERGSRI ISVNGAAAHC ASVGDIVIIA SFVTMPDEEA DATA SEQUENCE RTWRPNVAYF EGDNEMK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 -1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 0 S N 0.347 116.045 115.700 -0.003 0.000 2.592 0 S HA 0.596 5.066 4.470 0.000 0.000 0.271 0 S C 0.660 175.257 174.600 -0.005 0.000 1.326 0 S CA -0.469 57.730 58.200 -0.003 0.000 1.024 0 S CB 1.348 64.547 63.200 -0.002 0.000 0.921 0 S HN 0.782 nan 8.310 nan 0.000 0.527 1 M N 3.138 122.735 119.600 -0.004 0.000 2.217 1 M HA 0.396 4.877 4.480 0.000 0.000 0.354 1 M C -1.404 174.889 176.300 -0.011 0.000 1.225 1 M CA -0.155 55.141 55.300 -0.006 0.000 1.137 1 M CB 0.124 32.722 32.600 -0.003 0.000 1.576 1 M HN 0.516 nan 8.290 nan 0.000 0.461 2 I N 5.236 125.797 120.570 -0.015 0.000 2.378 2 I HA 0.487 4.657 4.170 0.000 0.000 0.291 2 I C -0.011 176.090 176.117 -0.025 0.000 0.992 2 I CA -0.465 60.821 61.300 -0.024 0.000 1.154 2 I CB 1.280 39.264 38.000 -0.026 0.000 1.315 2 I HN 0.829 nan 8.210 nan 0.000 0.448 3 R N 3.558 124.039 120.500 -0.033 0.000 2.500 3 R HA 0.526 4.866 4.340 0.000 0.000 0.277 3 R C -0.409 175.869 176.300 -0.037 0.000 1.026 3 R CA -0.548 55.535 56.100 -0.028 0.000 1.058 3 R CB 1.282 31.568 30.300 -0.024 0.000 1.078 3 R HN 0.466 nan 8.270 nan 0.000 0.509 4 T N 3.498 118.046 114.554 -0.009 0.000 2.758 4 T HA 0.464 4.814 4.350 0.000 0.000 0.285 4 T C 0.014 174.782 174.700 0.113 0.000 0.981 4 T CA -0.495 61.620 62.100 0.026 0.000 0.965 4 T CB 0.691 69.556 68.868 -0.006 0.000 0.927 4 T HN 0.133 nan 8.240 nan 0.000 0.448 5 M N 2.973 122.645 119.600 0.120 0.000 2.530 5 M HA 0.436 4.916 4.480 0.000 0.000 0.307 5 M C -0.547 175.835 176.300 0.136 0.000 1.161 5 M CA -1.479 53.884 55.300 0.104 0.000 0.903 5 M CB 1.737 34.203 32.600 -0.225 0.000 1.711 5 M HN 0.453 nan 8.290 nan 0.000 0.451 6 L N 3.333 124.593 121.223 0.060 0.000 2.534 6 L HA 0.008 4.348 4.340 0.000 0.000 0.271 6 L C 1.346 178.203 176.870 -0.022 0.000 1.178 6 L CA 0.898 55.493 54.840 -0.408 0.000 0.907 6 L CB 0.265 42.193 42.059 -0.219 0.000 1.164 6 L HN 0.764 nan 8.230 nan 0.000 0.482 7 Q N 3.975 123.707 119.800 -0.113 0.000 2.123 7 Q HA 0.216 4.557 4.340 0.000 0.000 0.196 7 Q C 0.333 176.414 176.000 0.135 0.000 0.958 7 Q CA 1.087 57.005 55.803 0.192 0.000 0.841 7 Q CB 0.476 29.257 28.738 0.071 0.000 0.915 7 Q HN 0.853 nan 8.270 nan 0.000 0.455 8 G N 0.373 109.136 108.800 -0.061 0.000 2.579 8 G HA2 0.484 4.444 3.960 0.000 0.000 0.292 8 G HA3 0.484 4.444 3.960 0.000 0.000 0.292 8 G C -1.889 172.922 174.900 -0.148 0.000 1.484 8 G CA -0.518 44.536 45.100 -0.076 0.000 0.813 8 G HN 0.149 nan 8.290 nan 0.000 0.515 9 K N -0.243 120.076 120.400 -0.135 0.000 2.546 9 K HA 0.698 5.018 4.320 0.000 0.000 0.264 9 K C -1.619 174.905 176.600 -0.127 0.000 0.937 9 K CA -1.041 55.154 56.287 -0.153 0.000 0.833 9 K CB 2.070 34.484 32.500 -0.144 0.000 1.378 9 K HN 0.375 nan 8.250 nan 0.000 0.432 10 L N 2.481 123.644 121.223 -0.099 0.000 2.277 10 L HA 0.555 4.895 4.340 0.000 0.000 0.284 10 L C -0.443 176.398 176.870 -0.049 0.000 1.028 10 L CA -0.869 53.964 54.840 -0.013 0.000 0.835 10 L CB 1.636 43.628 42.059 -0.113 0.000 1.215 10 L HN 0.858 nan 8.230 nan 0.000 0.425 11 A N 4.369 127.200 122.820 0.018 0.000 2.260 11 A HA 0.639 4.959 4.320 0.000 0.000 0.314 11 A C 0.540 178.232 177.584 0.181 0.000 1.257 11 A CA -0.460 51.604 52.037 0.045 0.000 0.871 11 A CB 0.367 19.328 19.000 -0.065 0.000 1.166 11 A HN 0.789 nan 8.150 nan 0.000 0.522 12 R N -0.109 120.453 120.500 0.104 0.000 3.656 12 R HA -0.144 4.197 4.340 0.000 0.000 0.297 12 R C 0.200 176.515 176.300 0.025 0.000 1.166 12 R CA 0.907 57.065 56.100 0.097 0.000 0.799 12 R CB -3.105 27.291 30.300 0.159 0.000 1.285 12 R HN 1.343 nan 8.270 nan 0.000 0.477 13 V N -1.457 118.346 119.914 -0.185 0.000 2.924 13 V HA 0.400 4.520 4.120 0.000 0.000 0.305 13 V C 0.892 176.887 176.094 -0.165 0.000 1.073 13 V CA -0.459 61.596 62.300 -0.410 0.000 1.098 13 V CB 1.627 32.997 31.823 -0.755 0.000 1.000 13 V HN 0.248 nan 8.190 nan 0.000 0.484 14 K N 2.437 122.769 120.400 -0.114 0.000 2.159 14 K HA 0.582 4.903 4.320 0.000 0.000 0.266 14 K C -0.926 175.663 176.600 -0.018 0.000 0.975 14 K CA -0.787 55.481 56.287 -0.032 0.000 0.865 14 K CB 1.859 34.362 32.500 0.005 0.000 1.087 14 K HN 0.713 nan 8.250 nan 0.000 0.446 15 V N 3.799 123.714 119.914 0.002 0.000 2.529 15 V HA -0.034 4.086 4.120 0.000 0.000 0.292 15 V C 1.444 177.557 176.094 0.030 0.000 1.028 15 V CA 0.490 62.801 62.300 0.019 0.000 1.074 15 V CB 0.899 32.736 31.823 0.024 0.000 0.958 15 V HN 1.076 nan 8.190 nan 0.000 0.481 16 T N 0.551 115.138 114.554 0.055 0.000 2.990 16 T HA 0.188 4.538 4.350 0.000 0.000 0.250 16 T C 0.305 175.078 174.700 0.121 0.000 1.041 16 T CA 0.252 62.397 62.100 0.075 0.000 1.010 16 T CB -0.045 68.871 68.868 0.079 0.000 1.003 16 T HN 0.732 nan 8.240 nan 0.000 0.499 17 H N -0.146 118.918 119.070 -0.009 0.000 3.085 17 H HA 0.655 5.211 4.556 0.000 0.000 0.356 17 H C -1.772 173.525 175.328 -0.052 0.000 1.178 17 H CA -0.176 55.856 56.048 -0.026 0.000 1.214 17 H CB 1.901 31.662 29.762 -0.001 0.000 1.881 17 H HN 0.373 nan 8.280 nan 0.000 0.538 18 A N 3.801 126.365 122.820 -0.425 0.000 2.437 18 A HA 0.492 4.813 4.320 0.000 0.000 0.293 18 A C -1.791 175.504 177.584 -0.482 0.000 1.038 18 A CA -0.566 51.292 52.037 -0.300 0.000 0.708 18 A CB 1.469 20.338 19.000 -0.217 0.000 1.251 18 A HN 0.639 nan 8.150 nan 0.000 0.409 19 D N 2.878 123.018 120.400 -0.434 0.000 2.616 19 D HA 0.266 4.906 4.640 0.000 0.000 0.238 19 D C 0.582 176.571 176.300 -0.518 0.000 1.354 19 D CA -0.404 53.226 54.000 -0.616 0.000 0.970 19 D CB 1.490 41.647 40.800 -1.072 0.000 1.369 19 D HN 0.384 nan 8.370 nan 0.000 0.585 20 L N 2.549 123.431 121.223 -0.567 0.000 2.265 20 L HA -0.140 4.200 4.340 0.000 0.000 0.215 20 L C 1.340 178.013 176.870 -0.328 0.000 1.117 20 L CA 1.115 55.661 54.840 -0.489 0.000 0.782 20 L CB -0.169 41.525 42.059 -0.608 0.000 0.914 20 L HN 0.503 nan 8.230 nan 0.000 0.441 21 H N -2.883 116.125 119.070 -0.105 0.000 2.547 21 H HA 0.013 4.569 4.556 0.000 0.000 0.266 21 H C 0.153 175.631 175.328 0.250 0.000 0.988 21 H CA -0.305 55.770 56.048 0.046 0.000 1.147 21 H CB 0.135 29.926 29.762 0.048 0.000 1.365 21 H HN 0.134 nan 8.280 nan 0.000 0.589 22 Y N 0.648 120.987 120.300 0.066 0.000 2.378 22 Y HA 0.100 4.651 4.550 0.000 0.000 0.351 22 Y C 1.519 177.440 175.900 0.034 0.000 1.351 22 Y CA -1.239 56.892 58.100 0.052 0.000 1.616 22 Y CB 0.594 39.079 38.460 0.042 0.000 1.622 22 Y HN 0.080 nan 8.280 nan 0.000 0.568 23 E N -0.264 120.051 120.200 0.191 0.000 2.526 23 E HA 0.246 4.596 4.350 0.000 0.000 0.208 23 E C 0.073 176.742 176.600 0.114 0.000 0.997 23 E CA 0.478 56.949 56.400 0.118 0.000 0.961 23 E CB 0.635 30.381 29.700 0.076 0.000 1.030 23 E HN 0.806 nan 8.360 nan 0.000 0.483 24 G N 1.999 110.857 108.800 0.096 0.000 2.788 24 G HA2 -0.028 3.932 3.960 0.000 0.000 0.301 24 G HA3 -0.028 3.932 3.960 0.000 0.000 0.301 24 G C -0.123 174.751 174.900 -0.043 0.000 1.000 24 G CA 0.059 45.205 45.100 0.076 0.000 1.267 24 G HN 0.382 nan 8.290 nan 0.000 0.578 25 S N -1.448 114.144 115.700 -0.180 0.000 2.656 25 S HA 0.698 5.168 4.470 0.000 0.000 0.265 25 S C -0.782 173.682 174.600 -0.227 0.000 1.110 25 S CA -0.364 57.529 58.200 -0.511 0.000 0.821 25 S CB 1.720 64.581 63.200 -0.565 0.000 1.099 25 S HN 2.044 nan 8.310 nan 0.000 0.471 26 C N 2.079 121.232 119.300 -0.245 0.000 2.346 26 C HA 0.855 5.315 4.460 0.000 0.000 0.326 26 C C 0.473 175.412 174.990 -0.085 0.000 1.224 26 C CA 0.402 59.366 59.018 -0.090 0.000 1.408 26 C CB -0.496 27.214 27.740 -0.051 0.000 2.089 26 C HN 1.294 nan 8.230 nan 0.000 0.456 27 A N 6.670 129.466 122.820 -0.039 0.000 2.328 27 A HA 0.796 5.116 4.320 0.000 0.000 0.284 27 A C -0.598 176.969 177.584 -0.029 0.000 1.160 27 A CA -0.188 51.827 52.037 -0.037 0.000 0.818 27 A CB 0.236 19.218 19.000 -0.029 0.000 1.087 27 A HN 0.887 nan 8.150 nan 0.000 0.504 28 I N 1.859 122.406 120.570 -0.038 0.000 2.534 28 I HA 0.172 4.342 4.170 0.000 0.000 0.288 28 I C -0.531 175.516 176.117 -0.117 0.000 1.077 28 I CA -0.854 60.427 61.300 -0.031 0.000 1.051 28 I CB 2.004 40.019 38.000 0.025 0.000 1.234 28 I HN 0.670 nan 8.210 nan 0.000 0.425 29 D N 4.742 124.961 120.400 -0.301 0.000 2.662 29 D HA -0.158 4.482 4.640 0.000 0.000 0.233 29 D C 0.990 177.110 176.300 -0.300 0.000 1.129 29 D CA 0.718 54.425 54.000 -0.489 0.000 0.851 29 D CB 1.091 41.173 40.800 -1.198 0.000 1.152 29 D HN 0.554 nan 8.370 nan 0.000 0.507 30 Q N 3.070 122.768 119.800 -0.171 0.000 2.197 30 Q HA -0.194 4.146 4.340 0.000 0.000 0.207 30 Q C 0.982 176.967 176.000 -0.025 0.000 0.984 30 Q CA 1.866 57.627 55.803 -0.069 0.000 0.869 30 Q CB 0.032 28.739 28.738 -0.052 0.000 0.906 30 Q HN 0.518 nan 8.270 nan 0.000 0.426 31 D N -0.866 119.498 120.400 -0.061 0.000 2.149 31 D HA -0.153 4.487 4.640 0.000 0.000 0.198 31 D C 1.422 177.871 176.300 0.249 0.000 0.990 31 D CA 0.962 54.999 54.000 0.062 0.000 0.839 31 D CB -0.193 40.645 40.800 0.063 0.000 0.948 31 D HN 0.290 nan 8.370 nan 0.000 0.460 32 F N 0.832 120.831 119.950 0.081 0.000 2.113 32 F HA -0.000 4.527 4.527 0.000 0.000 0.297 32 F C 2.493 178.334 175.800 0.068 0.000 1.103 32 F CA 0.168 58.246 58.000 0.129 0.000 1.248 32 F CB -1.286 37.784 39.000 0.116 0.000 0.999 32 F HN -0.050 nan 8.300 nan 0.000 0.475 33 L N -0.158 121.194 121.223 0.215 0.000 2.013 33 L HA -0.265 4.076 4.340 0.000 0.000 0.212 33 L C 2.249 179.173 176.870 0.089 0.000 1.073 33 L CA 1.586 56.492 54.840 0.111 0.000 0.753 33 L CB -0.813 41.282 42.059 0.060 0.000 0.890 33 L HN 0.052 nan 8.230 nan 0.000 0.432 34 D N 0.244 120.695 120.400 0.085 0.000 2.104 34 D HA -0.193 4.447 4.640 0.000 0.000 0.194 34 D C 2.218 178.552 176.300 0.057 0.000 0.994 34 D CA 1.672 55.709 54.000 0.061 0.000 0.830 34 D CB -0.142 40.690 40.800 0.053 0.000 0.959 34 D HN 0.350 nan 8.370 nan 0.000 0.452 35 A N 0.631 123.501 122.820 0.084 0.000 1.933 35 A HA 0.016 4.337 4.320 0.000 0.000 0.218 35 A C 2.152 179.746 177.584 0.017 0.000 1.175 35 A CA 2.014 54.079 52.037 0.046 0.000 0.628 35 A CB -0.396 18.638 19.000 0.056 0.000 0.814 35 A HN 0.245 nan 8.150 nan 0.000 0.444 36 A N -2.032 120.811 122.820 0.038 0.000 2.275 36 A HA 0.436 4.756 4.320 0.000 0.000 0.212 36 A C 1.726 179.316 177.584 0.009 0.000 1.201 36 A CA 1.096 53.136 52.037 0.005 0.000 0.843 36 A CB -0.786 18.219 19.000 0.008 0.000 0.873 36 A HN 1.850 nan 8.150 nan 0.000 0.492 37 G N -0.390 108.426 108.800 0.026 0.000 2.179 37 G HA2 -0.242 3.718 3.960 0.000 0.000 0.257 37 G HA3 -0.242 3.718 3.960 0.000 0.000 0.257 37 G C 0.079 175.003 174.900 0.040 0.000 1.010 37 G CA 0.498 45.621 45.100 0.037 0.000 0.736 37 G HN 0.495 nan 8.290 nan 0.000 0.513 38 I N 0.546 121.136 120.570 0.033 0.000 2.396 38 I HA 0.431 4.601 4.170 0.000 0.000 0.292 38 I C 0.947 177.085 176.117 0.036 0.000 0.999 38 I CA -0.745 60.572 61.300 0.028 0.000 1.310 38 I CB 1.082 39.091 38.000 0.014 0.000 1.404 38 I HN -0.042 nan 8.210 nan 0.000 0.496 39 L N 4.618 125.863 121.223 0.038 0.000 2.344 39 L HA 0.377 4.717 4.340 0.000 0.000 0.272 39 L C 0.326 177.226 176.870 0.049 0.000 1.035 39 L CA -0.787 54.077 54.840 0.039 0.000 0.807 39 L CB 1.205 43.286 42.059 0.036 0.000 1.237 39 L HN 0.559 nan 8.230 nan 0.000 0.442 40 E N 2.116 122.344 120.200 0.047 0.000 2.529 40 E HA -0.109 4.241 4.350 0.000 0.000 0.259 40 E C 0.093 176.742 176.600 0.082 0.000 0.966 40 E CA 0.432 56.870 56.400 0.064 0.000 0.937 40 E CB 0.162 29.890 29.700 0.046 0.000 0.923 40 E HN 0.628 nan 8.360 nan 0.000 0.468 41 N N 1.685 120.475 118.700 0.151 0.000 2.948 41 N HA -0.229 4.512 4.740 0.000 0.000 0.239 41 N C -0.752 174.823 175.510 0.109 0.000 0.954 41 N CA 1.219 54.359 53.050 0.150 0.000 0.941 41 N CB -1.091 37.410 38.487 0.024 0.000 1.101 41 N HN 0.732 nan 8.380 nan 0.000 0.579 42 E N 0.808 121.078 120.200 0.117 0.000 2.338 42 E HA 0.480 4.831 4.350 0.000 0.000 0.272 42 E C 0.308 176.983 176.600 0.125 0.000 1.029 42 E CA -0.123 56.329 56.400 0.086 0.000 0.872 42 E CB 0.675 30.410 29.700 0.059 0.000 1.015 42 E HN 0.284 nan 8.360 nan 0.000 0.417 43 A N 5.007 127.886 122.820 0.099 0.000 2.540 43 A HA 0.309 4.630 4.320 0.000 0.000 0.239 43 A C 0.134 177.761 177.584 0.071 0.000 1.061 43 A CA 0.159 52.261 52.037 0.109 0.000 0.758 43 A CB -0.316 18.733 19.000 0.081 0.000 0.991 43 A HN 0.610 nan 8.150 nan 0.000 0.502 44 I N -1.084 119.509 120.570 0.038 0.000 2.865 44 I HA 0.596 4.767 4.170 0.000 0.000 0.302 44 I C -1.410 174.628 176.117 -0.132 0.000 1.140 44 I CA -1.128 60.140 61.300 -0.054 0.000 1.021 44 I CB 2.420 40.357 38.000 -0.104 0.000 1.233 44 I HN 0.325 nan 8.210 nan 0.000 0.427 45 D N 4.965 125.214 120.400 -0.250 0.000 2.175 45 D HA 0.620 5.260 4.640 0.000 0.000 0.248 45 D C -0.498 175.320 176.300 -0.804 0.000 1.047 45 D CA 0.046 53.764 54.000 -0.469 0.000 0.883 45 D CB 2.681 43.191 40.800 -0.483 0.000 1.180 45 D HN 0.446 nan 8.370 nan 0.000 0.438 46 I N 1.513 121.541 120.570 -0.904 0.000 2.418 46 I HA 0.278 4.449 4.170 0.000 0.000 0.287 46 I C -0.795 174.973 176.117 -0.583 0.000 1.008 46 I CA -0.839 59.930 61.300 -0.884 0.000 1.104 46 I CB 1.770 39.124 38.000 -1.077 0.000 1.264 46 I HN 0.094 nan 8.210 nan 0.000 0.438 47 W N 5.052 126.241 121.300 -0.184 0.000 2.362 47 W HA 0.316 4.976 4.660 0.000 0.000 0.316 47 W C -0.060 176.449 176.519 -0.017 0.000 1.024 47 W CA -1.007 56.298 57.345 -0.066 0.000 1.270 47 W CB 0.921 30.367 29.460 -0.023 0.000 1.273 47 W HN 0.395 nan 8.180 nan 0.000 0.424 48 N N 2.460 121.306 118.700 0.243 0.000 2.437 48 N HA 0.121 4.862 4.740 0.000 0.000 0.243 48 N C 0.686 176.282 175.510 0.143 0.000 1.041 48 N CA 0.044 53.201 53.050 0.178 0.000 0.940 48 N CB 1.505 40.115 38.487 0.204 0.000 1.133 48 N HN 0.126 nan 8.380 nan 0.000 0.506 49 V N 3.103 123.089 119.914 0.120 0.000 2.515 49 V HA -0.161 3.960 4.120 0.000 0.000 0.250 49 V C 2.039 178.176 176.094 0.072 0.000 1.058 49 V CA 1.638 63.994 62.300 0.093 0.000 1.064 49 V CB -0.621 31.255 31.823 0.088 0.000 0.675 49 V HN 0.626 nan 8.190 nan 0.000 0.461 50 T N 1.727 116.322 114.554 0.069 0.000 2.737 50 T HA -0.109 4.241 4.350 0.000 0.000 0.265 50 T C 1.534 176.265 174.700 0.052 0.000 1.038 50 T CA 1.851 63.983 62.100 0.054 0.000 1.144 50 T CB -0.294 68.603 68.868 0.048 0.000 0.866 50 T HN 0.744 nan 8.240 nan 0.000 0.434 51 N N -0.157 118.582 118.700 0.066 0.000 2.171 51 N HA 0.259 4.999 4.740 0.000 0.000 0.212 51 N C 1.239 176.790 175.510 0.067 0.000 1.184 51 N CA 0.738 53.823 53.050 0.060 0.000 0.888 51 N CB 0.055 38.576 38.487 0.057 0.000 1.038 51 N HN 0.401 nan 8.380 nan 0.000 0.517 52 G N 0.271 109.120 108.800 0.080 0.000 2.184 52 G HA2 -0.357 3.603 3.960 0.000 0.000 0.264 52 G HA3 -0.357 3.603 3.960 0.000 0.000 0.264 52 G C -0.165 174.800 174.900 0.109 0.000 0.975 52 G CA 0.536 45.683 45.100 0.078 0.000 0.642 52 G HN 0.489 nan 8.290 nan 0.000 0.536 53 K N 0.411 120.899 120.400 0.146 0.000 2.355 53 K HA 0.502 4.822 4.320 0.000 0.000 0.270 53 K C 0.532 177.312 176.600 0.301 0.000 1.003 53 K CA 0.130 56.537 56.287 0.201 0.000 0.957 53 K CB 0.467 33.087 32.500 0.199 0.000 0.939 53 K HN 0.340 nan 8.250 nan 0.000 0.482 54 R N 2.491 123.189 120.500 0.329 0.000 2.532 54 R HA 0.419 4.760 4.340 0.000 0.000 0.297 54 R C -1.020 175.528 176.300 0.414 0.000 0.984 54 R CA -0.729 55.598 56.100 0.378 0.000 0.884 54 R CB 0.978 31.465 30.300 0.312 0.000 1.182 54 R HN 0.540 nan 8.270 nan 0.000 0.442 55 F N -1.628 118.422 119.950 0.166 0.000 2.662 55 F HA 0.715 5.243 4.527 0.000 0.000 0.312 55 F C -1.098 174.739 175.800 0.062 0.000 1.113 55 F CA -1.069 56.990 58.000 0.097 0.000 0.951 55 F CB 1.729 40.768 39.000 0.066 0.000 1.344 55 F HN 0.200 nan 8.300 nan 0.000 0.462 56 S N 0.621 116.434 115.700 0.188 0.000 2.513 56 S HA 0.792 5.262 4.470 0.000 0.000 0.299 56 S C -0.543 174.165 174.600 0.179 0.000 1.087 56 S CA -0.425 57.818 58.200 0.072 0.000 1.012 56 S CB 1.956 65.204 63.200 0.080 0.000 1.044 56 S HN 1.040 nan 8.310 nan 0.000 0.485 57 T N 0.777 115.403 114.554 0.119 0.000 2.584 57 T HA 0.690 5.041 4.350 0.000 0.000 0.273 57 T C -2.119 172.695 174.700 0.191 0.000 0.978 57 T CA -0.490 61.713 62.100 0.171 0.000 1.159 57 T CB 0.239 69.204 68.868 0.161 0.000 1.556 57 T HN 0.669 nan 8.240 nan 0.000 0.472 58 Y N -0.221 120.105 120.300 0.045 0.000 2.588 58 Y HA 0.885 5.435 4.550 0.001 0.000 0.343 58 Y C -0.644 175.268 175.900 0.019 0.000 1.065 58 Y CA -1.449 56.664 58.100 0.022 0.000 1.038 58 Y CB 0.992 39.466 38.460 0.024 0.000 1.297 58 Y HN 0.717 nan 8.280 nan 0.000 0.467 59 A N 3.327 126.192 122.820 0.074 0.000 2.327 59 A HA 0.742 5.062 4.320 0.000 0.000 0.283 59 A C -0.437 177.177 177.584 0.050 0.000 1.127 59 A CA -0.492 51.544 52.037 -0.002 0.000 0.810 59 A CB -0.130 18.886 19.000 0.027 0.000 1.066 59 A HN 1.021 nan 8.150 nan 0.000 0.492 60 I N -1.072 119.485 120.570 -0.022 0.000 2.892 60 I HA 0.840 5.010 4.170 0.000 0.000 0.306 60 I C 0.072 176.186 176.117 -0.006 0.000 1.078 60 I CA -1.199 60.114 61.300 0.021 0.000 1.032 60 I CB 2.221 40.232 38.000 0.019 0.000 1.229 60 I HN 0.626 nan 8.210 nan 0.000 0.435 61 A N 3.273 126.091 122.820 -0.002 0.000 2.363 61 A HA 0.791 5.111 4.320 0.000 0.000 0.270 61 A C 0.196 177.754 177.584 -0.045 0.000 1.121 61 A CA -0.042 51.980 52.037 -0.024 0.000 0.800 61 A CB 0.318 19.308 19.000 -0.018 0.000 1.052 61 A HN 1.117 nan 8.150 nan 0.000 0.493 62 A N 1.608 124.385 122.820 -0.071 0.000 2.281 62 A HA 0.594 4.914 4.320 0.000 0.000 0.329 62 A C 0.341 177.865 177.584 -0.101 0.000 1.122 62 A CA -0.571 51.414 52.037 -0.088 0.000 0.850 62 A CB 0.232 19.169 19.000 -0.106 0.000 1.207 62 A HN 0.923 nan 8.150 nan 0.000 0.495 63 E N 0.752 120.896 120.200 -0.093 0.000 2.529 63 E HA -0.035 4.315 4.350 0.000 0.000 0.259 63 E C 0.210 176.742 176.600 -0.113 0.000 0.966 63 E CA 0.008 56.357 56.400 -0.085 0.000 0.937 63 E CB 0.308 29.965 29.700 -0.071 0.000 0.923 63 E HN 0.499 nan 8.360 nan 0.000 0.468 64 R N 2.764 123.208 120.500 -0.093 0.000 2.504 64 R HA -0.033 4.307 4.340 0.000 0.000 0.291 64 R C 0.898 177.141 176.300 -0.096 0.000 0.974 64 R CA 1.396 57.437 56.100 -0.098 0.000 1.077 64 R CB -0.077 30.189 30.300 -0.057 0.000 0.926 64 R HN 0.876 nan 8.270 nan 0.000 0.407 65 G N 1.920 110.645 108.800 -0.126 0.000 2.176 65 G HA2 -0.353 3.607 3.960 0.000 0.000 0.253 65 G HA3 -0.353 3.607 3.960 0.000 0.000 0.253 65 G C 0.705 175.552 174.900 -0.089 0.000 0.979 65 G CA 0.606 45.657 45.100 -0.082 0.000 0.641 65 G HN 0.723 nan 8.290 nan 0.000 0.530 66 S N 0.028 115.646 115.700 -0.137 0.000 2.461 66 S HA 0.124 4.595 4.470 0.000 0.000 0.228 66 S C 1.471 176.010 174.600 -0.101 0.000 1.005 66 S CA 1.107 59.244 58.200 -0.105 0.000 0.942 66 S CB -0.226 62.906 63.200 -0.112 0.000 0.776 66 S HN 1.008 nan 8.310 nan 0.000 0.514 67 R N 0.023 120.396 120.500 -0.212 0.000 3.758 67 R HA -0.119 4.221 4.340 0.000 0.000 0.299 67 R C -0.797 175.484 176.300 -0.032 0.000 1.182 67 R CA 0.805 56.818 56.100 -0.147 0.000 0.809 67 R CB -2.446 27.956 30.300 0.171 0.000 1.249 67 R HN 0.527 nan 8.270 nan 0.000 0.497 68 I N 1.693 122.186 120.570 -0.128 0.000 2.529 68 I HA 0.080 4.250 4.170 0.000 0.000 0.284 68 I C 0.851 176.970 176.117 0.003 0.000 1.082 68 I CA 0.100 61.376 61.300 -0.041 0.000 1.406 68 I CB 0.688 38.646 38.000 -0.069 0.000 1.405 68 I HN 0.029 nan 8.210 nan 0.000 0.548 69 I N 5.817 126.416 120.570 0.049 0.000 2.466 69 I HA 0.167 4.337 4.170 0.000 0.000 0.279 69 I C -0.168 175.985 176.117 0.059 0.000 1.033 69 I CA -0.055 61.272 61.300 0.045 0.000 1.123 69 I CB 1.126 39.143 38.000 0.027 0.000 1.237 69 I HN 0.407 nan 8.210 nan 0.000 0.460 70 S N 5.957 121.693 115.700 0.061 0.000 2.474 70 S HA 0.545 5.015 4.470 0.000 0.000 0.321 70 S C -0.435 174.221 174.600 0.093 0.000 1.080 70 S CA -0.386 57.885 58.200 0.117 0.000 1.106 70 S CB 1.019 64.293 63.200 0.122 0.000 0.984 70 S HN 0.274 nan 8.310 nan 0.000 0.464 71 V N 6.775 126.737 119.914 0.080 0.000 2.389 71 V HA 0.300 4.421 4.120 0.000 0.000 0.264 71 V C -0.011 176.099 176.094 0.028 0.000 1.049 71 V CA -0.467 61.866 62.300 0.055 0.000 0.932 71 V CB 0.208 32.061 31.823 0.049 0.000 1.011 71 V HN 0.859 nan 8.190 nan 0.000 0.475 72 N N 4.196 122.928 118.700 0.054 0.000 2.408 72 N HA 0.711 5.451 4.740 0.000 0.000 0.280 72 N C 0.527 176.067 175.510 0.050 0.000 1.002 72 N CA 0.166 53.282 53.050 0.110 0.000 0.907 72 N CB 1.906 40.511 38.487 0.196 0.000 1.161 72 N HN 0.939 nan 8.380 nan 0.000 0.488 73 G N 1.123 109.935 108.800 0.020 0.000 2.484 73 G HA2 -0.250 3.710 3.960 0.000 0.000 0.225 73 G HA3 -0.250 3.710 3.960 0.000 0.000 0.225 73 G C 0.750 175.610 174.900 -0.067 0.000 1.250 73 G CA -0.112 44.993 45.100 0.008 0.000 0.926 73 G HN 0.646 nan 8.290 nan 0.000 0.581 74 A N -0.381 122.427 122.820 -0.019 0.000 2.024 74 A HA 0.280 4.600 4.320 0.000 0.000 0.220 74 A C 2.899 180.434 177.584 -0.081 0.000 1.164 74 A CA 3.449 55.488 52.037 0.004 0.000 0.643 74 A CB -0.954 18.072 19.000 0.043 0.000 0.806 74 A HN 2.395 nan 8.150 nan 0.000 0.451 75 A N -0.390 122.330 122.820 -0.167 0.000 2.121 75 A HA 0.245 4.565 4.320 0.000 0.000 0.218 75 A C 2.258 179.627 177.584 -0.359 0.000 1.154 75 A CA 1.515 53.312 52.037 -0.401 0.000 0.679 75 A CB -0.712 18.110 19.000 -0.297 0.000 0.795 75 A HN 1.055 nan 8.150 nan 0.000 0.458 76 A N -1.297 121.368 122.820 -0.259 0.000 2.121 76 A HA -0.141 4.180 4.320 0.000 0.000 0.218 76 A C 1.773 179.174 177.584 -0.305 0.000 1.154 76 A CA 1.153 53.023 52.037 -0.279 0.000 0.679 76 A CB -0.823 17.980 19.000 -0.329 0.000 0.795 76 A HN 0.647 nan 8.150 nan 0.000 0.458 77 H N -1.610 117.335 119.070 -0.209 0.000 2.524 77 H HA -0.030 4.527 4.556 0.000 0.000 0.282 77 H C 1.406 176.625 175.328 -0.181 0.000 1.016 77 H CA 1.275 57.219 56.048 -0.173 0.000 1.270 77 H CB 0.068 29.739 29.762 -0.151 0.000 1.394 77 H HN 0.573 nan 8.280 nan 0.000 0.568 78 C N -0.275 118.918 119.300 -0.178 0.000 3.230 78 C HA 0.668 5.128 4.460 0.000 0.000 0.300 78 C C 1.224 176.179 174.990 -0.057 0.000 1.292 78 C CA 0.007 58.906 59.018 -0.197 0.000 1.707 78 C CB -0.020 27.358 27.740 -0.603 0.000 2.181 78 C HN 0.484 nan 8.230 nan 0.000 0.655 79 A N 0.250 123.030 122.820 -0.067 0.000 2.547 79 A HA 0.746 5.066 4.320 0.000 0.000 0.297 79 A C -0.699 176.866 177.584 -0.032 0.000 1.056 79 A CA -0.039 52.014 52.037 0.026 0.000 0.688 79 A CB 1.012 20.091 19.000 0.131 0.000 1.282 79 A HN 0.173 nan 8.150 nan 0.000 0.400 80 S N -0.197 115.493 115.700 -0.018 0.000 2.638 80 S HA 0.621 5.091 4.470 0.000 0.000 0.302 80 S C -0.148 174.433 174.600 -0.031 0.000 1.096 80 S CA -0.675 57.496 58.200 -0.048 0.000 0.953 80 S CB 1.692 64.866 63.200 -0.043 0.000 1.107 80 S HN 0.878 nan 8.310 nan 0.000 0.503 81 V N 2.144 122.027 119.914 -0.052 0.000 2.584 81 V HA 0.342 4.462 4.120 0.000 0.000 0.303 81 V C 1.497 177.585 176.094 -0.011 0.000 1.035 81 V CA 1.810 64.091 62.300 -0.031 0.000 1.172 81 V CB -0.231 31.564 31.823 -0.046 0.000 0.896 81 V HN 1.342 nan 8.190 nan 0.000 0.486 82 G N 3.833 112.636 108.800 0.005 0.000 2.232 82 G HA2 -0.183 3.777 3.960 0.000 0.000 0.226 82 G HA3 -0.183 3.777 3.960 0.000 0.000 0.226 82 G C -0.044 174.867 174.900 0.017 0.000 0.996 82 G CA -0.016 45.091 45.100 0.012 0.000 0.626 82 G HN 0.665 nan 8.290 nan 0.000 0.509 83 D N 1.338 121.749 120.400 0.019 0.000 2.414 83 D HA 0.416 5.056 4.640 0.000 0.000 0.242 83 D C 0.878 177.197 176.300 0.031 0.000 1.129 83 D CA 0.015 54.034 54.000 0.031 0.000 0.885 83 D CB 0.734 41.561 40.800 0.045 0.000 1.198 83 D HN 0.141 nan 8.370 nan 0.000 0.437 84 I N 2.618 123.211 120.570 0.038 0.000 2.342 84 I HA 0.176 4.347 4.170 0.000 0.000 0.291 84 I C 0.508 176.653 176.117 0.047 0.000 1.010 84 I CA -0.589 60.732 61.300 0.036 0.000 1.308 84 I CB 0.497 38.526 38.000 0.047 0.000 1.400 84 I HN 0.083 nan 8.210 nan 0.000 0.488 85 V N 5.399 125.326 119.914 0.022 0.000 3.102 85 V HA 0.680 4.800 4.120 0.000 0.000 0.312 85 V C -0.528 175.567 176.094 0.002 0.000 1.135 85 V CA -0.895 61.421 62.300 0.026 0.000 1.022 85 V CB 2.633 34.455 31.823 -0.002 0.000 1.056 85 V HN 0.448 nan 8.190 nan 0.000 0.436 86 I N 2.758 123.346 120.570 0.029 0.000 2.378 86 I HA 0.533 4.703 4.170 0.000 0.000 0.291 86 I C -0.641 175.348 176.117 -0.213 0.000 0.992 86 I CA -0.442 60.856 61.300 -0.004 0.000 1.154 86 I CB 1.776 39.903 38.000 0.212 0.000 1.315 86 I HN 0.502 nan 8.210 nan 0.000 0.448 87 I N 5.766 126.182 120.570 -0.256 0.000 2.362 87 I HA 0.643 4.813 4.170 0.000 0.000 0.289 87 I C -0.069 175.831 176.117 -0.362 0.000 0.994 87 I CA -0.360 60.731 61.300 -0.348 0.000 1.158 87 I CB 1.707 39.566 38.000 -0.235 0.000 1.315 87 I HN 0.611 nan 8.210 nan 0.000 0.451 88 A N 4.575 127.092 122.820 -0.505 0.000 2.401 88 A HA 0.835 5.155 4.320 0.000 0.000 0.310 88 A C -0.453 176.961 177.584 -0.284 0.000 1.075 88 A CA -0.523 51.254 52.037 -0.433 0.000 0.746 88 A CB 1.842 20.479 19.000 -0.606 0.000 1.277 88 A HN 0.669 nan 8.150 nan 0.000 0.425 89 S N 0.662 116.206 115.700 -0.259 0.000 2.566 89 S HA 0.901 5.371 4.470 0.000 0.000 0.298 89 S C -1.085 173.349 174.600 -0.277 0.000 1.083 89 S CA -0.454 57.676 58.200 -0.116 0.000 0.978 89 S CB 0.931 64.102 63.200 -0.049 0.000 1.073 89 S HN 0.508 nan 8.310 nan 0.000 0.491 90 F N 0.927 120.870 119.950 -0.012 0.000 2.551 90 F HA 0.684 5.212 4.527 0.000 0.000 0.316 90 F C 0.045 175.818 175.800 -0.045 0.000 1.089 90 F CA -0.711 57.282 58.000 -0.011 0.000 0.915 90 F CB 2.449 41.452 39.000 0.004 0.000 1.186 90 F HN 0.695 nan 8.300 nan 0.000 0.456 91 V N -1.232 118.711 119.914 0.047 0.000 3.074 91 V HA 0.914 5.035 4.120 0.000 0.000 0.314 91 V C -0.499 175.528 176.094 -0.111 0.000 1.117 91 V CA -0.912 61.350 62.300 -0.064 0.000 1.014 91 V CB 1.501 33.222 31.823 -0.169 0.000 1.057 91 V HN 0.815 nan 8.190 nan 0.000 0.438 92 T N 1.026 115.512 114.554 -0.113 0.000 2.888 92 T HA 0.875 5.226 4.350 0.000 0.000 0.284 92 T C -0.476 174.131 174.700 -0.155 0.000 1.017 92 T CA -0.580 61.452 62.100 -0.112 0.000 1.022 92 T CB 1.600 70.433 68.868 -0.058 0.000 1.013 92 T HN 1.669 nan 8.240 nan 0.000 0.465 93 M N -0.461 119.052 119.600 -0.145 0.000 2.790 93 M HA 0.592 5.072 4.480 0.000 0.000 0.272 93 M C -3.360 172.892 176.300 -0.080 0.000 1.168 93 M CA -2.148 53.073 55.300 -0.132 0.000 0.829 93 M CB 1.295 33.763 32.600 -0.220 0.000 1.675 93 M HN 0.264 nan 8.290 nan 0.000 0.505 94 P HA 0.153 nan 4.420 nan 0.000 0.271 94 P C -0.414 176.877 177.300 -0.014 0.000 1.233 94 P CA 0.134 63.220 63.100 -0.023 0.000 0.789 94 P CB 0.487 32.181 31.700 -0.010 0.000 0.951 95 D N 0.414 120.812 120.400 -0.002 0.000 2.123 95 D HA -0.224 4.416 4.640 0.000 0.000 0.196 95 D C 1.682 177.997 176.300 0.025 0.000 0.992 95 D CA 1.506 55.512 54.000 0.009 0.000 0.833 95 D CB -0.145 40.661 40.800 0.011 0.000 0.954 95 D HN 0.556 nan 8.370 nan 0.000 0.455 96 E N 0.045 120.260 120.200 0.026 0.000 2.077 96 E HA -0.256 4.095 4.350 0.000 0.000 0.193 96 E C 2.010 178.645 176.600 0.058 0.000 0.989 96 E CA 1.125 57.548 56.400 0.038 0.000 0.800 96 E CB -0.135 29.584 29.700 0.032 0.000 0.746 96 E HN 0.414 nan 8.360 nan 0.000 0.452 97 E N -0.220 120.014 120.200 0.057 0.000 2.110 97 E HA -0.201 4.150 4.350 0.000 0.000 0.193 97 E C 1.916 178.598 176.600 0.138 0.000 0.988 97 E CA 0.956 57.414 56.400 0.096 0.000 0.804 97 E CB -0.152 29.590 29.700 0.070 0.000 0.745 97 E HN 0.350 nan 8.360 nan 0.000 0.458 98 A N 1.162 124.025 122.820 0.072 0.000 1.972 98 A HA -0.153 4.168 4.320 0.000 0.000 0.219 98 A C 2.101 179.774 177.584 0.149 0.000 1.169 98 A CA 1.242 53.329 52.037 0.084 0.000 0.635 98 A CB -0.410 18.599 19.000 0.015 0.000 0.810 98 A HN 0.174 nan 8.150 nan 0.000 0.446 99 R N -0.651 119.914 120.500 0.108 0.000 2.237 99 R HA -0.054 4.286 4.340 0.000 0.000 0.219 99 R C 1.135 177.500 176.300 0.108 0.000 1.080 99 R CA 1.484 57.641 56.100 0.096 0.000 0.995 99 R CB -0.187 30.151 30.300 0.064 0.000 0.875 99 R HN 0.695 nan 8.270 nan 0.000 0.462 100 T N -3.855 110.780 114.554 0.136 0.000 3.200 100 T HA 0.061 4.411 4.350 0.000 0.000 0.284 100 T C -0.055 174.734 174.700 0.148 0.000 1.009 100 T CA -0.664 61.504 62.100 0.113 0.000 0.907 100 T CB -0.012 68.903 68.868 0.077 0.000 1.120 100 T HN 0.225 nan 8.240 nan 0.000 0.534 101 W N 2.684 123.992 121.300 0.014 0.000 2.216 101 W HA 0.537 5.198 4.660 0.000 0.000 0.326 101 W C -0.372 176.151 176.519 0.007 0.000 1.319 101 W CA -0.571 56.780 57.345 0.010 0.000 1.213 101 W CB 0.480 29.949 29.460 0.015 0.000 1.171 101 W HN 0.357 nan 8.180 nan 0.000 0.557 102 R N 6.542 126.499 120.500 -0.905 0.000 2.337 102 R HA 0.454 4.795 4.340 0.000 0.000 0.319 102 R C -2.821 172.940 176.300 -0.898 0.000 0.954 102 R CA -1.520 54.185 56.100 -0.657 0.000 0.840 102 R CB 0.340 30.390 30.300 -0.418 0.000 1.164 102 R HN 0.389 nan 8.270 nan 0.000 0.472 103 P HA 0.179 nan 4.420 nan 0.000 0.272 103 P C -0.878 176.314 177.300 -0.180 0.000 1.223 103 P CA -0.589 62.407 63.100 -0.173 0.000 0.784 103 P CB 0.703 32.409 31.700 0.009 0.000 0.923 104 N N 1.136 119.766 118.700 -0.115 0.000 2.408 104 N HA 0.224 4.964 4.740 0.000 0.000 0.257 104 N C -0.865 174.582 175.510 -0.106 0.000 1.064 104 N CA -0.040 52.947 53.050 -0.105 0.000 0.952 104 N CB 0.641 39.090 38.487 -0.065 0.000 1.093 104 N HN 0.093 nan 8.380 nan 0.000 0.490 105 V N 1.078 120.914 119.914 -0.130 0.000 2.540 105 V HA 0.732 4.852 4.120 0.000 0.000 0.302 105 V C -0.208 175.731 176.094 -0.258 0.000 1.035 105 V CA -0.947 61.222 62.300 -0.218 0.000 0.873 105 V CB 1.643 33.324 31.823 -0.237 0.000 0.992 105 V HN 0.703 nan 8.190 nan 0.000 0.428 106 A N 4.171 126.795 122.820 -0.326 0.000 2.356 106 A HA 0.874 5.194 4.320 0.000 0.000 0.310 106 A C -1.562 175.741 177.584 -0.470 0.000 1.075 106 A CA -0.436 51.397 52.037 -0.341 0.000 0.746 106 A CB 0.944 19.791 19.000 -0.255 0.000 1.221 106 A HN 0.690 nan 8.150 nan 0.000 0.443 107 Y N 0.562 120.684 120.300 -0.296 0.000 2.420 107 Y HA 0.706 5.256 4.550 0.000 0.000 0.334 107 Y C -0.435 175.190 175.900 -0.458 0.000 1.094 107 Y CA -0.309 57.684 58.100 -0.178 0.000 1.126 107 Y CB 1.668 40.066 38.460 -0.103 0.000 1.217 107 Y HN 0.599 nan 8.280 nan 0.000 0.462 108 F N 0.637 120.614 119.950 0.045 0.000 2.577 108 F HA 0.576 5.103 4.527 0.000 0.000 0.318 108 F C -0.288 175.515 175.800 0.004 0.000 1.065 108 F CA -1.023 56.954 58.000 -0.040 0.000 0.929 108 F CB 2.207 41.125 39.000 -0.138 0.000 1.237 108 F HN 0.533 nan 8.300 nan 0.000 0.468 109 E N -0.089 120.216 120.200 0.175 0.000 2.454 109 E HA 0.677 5.027 4.350 0.000 0.000 0.279 109 E C 0.132 176.796 176.600 0.108 0.000 1.029 109 E CA -0.879 55.589 56.400 0.114 0.000 0.831 109 E CB 1.656 31.391 29.700 0.059 0.000 1.405 109 E HN 0.866 nan 8.360 nan 0.000 0.463 110 G N 1.640 110.487 108.800 0.078 0.000 2.611 110 G HA2 -0.381 3.579 3.960 0.000 0.000 0.301 110 G HA3 -0.381 3.579 3.960 0.000 0.000 0.301 110 G C 0.048 174.998 174.900 0.084 0.000 1.233 110 G CA 0.674 45.815 45.100 0.069 0.000 0.993 110 G HN 0.797 nan 8.290 nan 0.000 0.553 111 D N 2.121 122.574 120.400 0.090 0.000 2.934 111 D HA 0.271 4.911 4.640 0.000 0.000 0.237 111 D C 0.970 177.364 176.300 0.157 0.000 1.158 111 D CA 0.342 54.404 54.000 0.103 0.000 0.971 111 D CB -1.263 39.588 40.800 0.086 0.000 1.123 111 D HN 0.453 nan 8.370 nan 0.000 0.467 112 N N 1.260 120.063 118.700 0.172 0.000 2.714 112 N HA -0.270 4.471 4.740 0.000 0.000 0.252 112 N C -0.640 175.100 175.510 0.385 0.000 1.014 112 N CA 0.658 53.863 53.050 0.257 0.000 0.735 112 N CB -0.941 37.690 38.487 0.239 0.000 0.924 112 N HN 0.550 nan 8.380 nan 0.000 0.540 113 E N 0.361 120.714 120.200 0.255 0.000 2.223 113 E HA 0.234 4.585 4.350 0.000 0.000 0.282 113 E C 0.276 176.849 176.600 -0.045 0.000 1.046 113 E CA -0.339 56.143 56.400 0.137 0.000 0.857 113 E CB 0.557 30.302 29.700 0.075 0.000 1.055 113 E HN 0.273 nan 8.360 nan 0.000 0.409 114 M N 4.277 123.741 119.600 -0.225 0.000 2.217 114 M HA 0.210 4.691 4.480 0.000 0.000 0.354 114 M C -0.644 175.463 176.300 -0.322 0.000 1.225 114 M CA -0.107 54.809 55.300 -0.640 0.000 1.137 114 M CB 0.448 32.710 32.600 -0.563 0.000 1.576 114 M HN 0.413 nan 8.290 nan 0.000 0.461 115 K N 0.000 120.208 120.400 -0.320 0.000 2.780 115 K HA 0.000 4.320 4.320 0.000 0.000 0.191 115 K CA 0.000 56.195 56.287 -0.154 0.000 0.838 115 K CB 0.000 32.449 32.500 -0.085 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543