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 3n1s_1_E DATA FIRST_RESID 1 DATA SEQUENCE MAEETIFSKI IRREIPSDIV YQDDLVTAFR DISPQAPTHI LIIPNILIPT DATA SEQUENCE VNDVSAEHEQ ALGRMITVAA KIAEQEGIAE DGYRLIMNTN RHGGQEVYHI DATA SEQUENCE HMHLLGGRPL GPMLA 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 A N 1.561 124.379 122.820 -0.002 0.000 2.264 2 A HA -0.063 4.254 4.320 -0.004 0.000 0.207 2 A C 1.633 179.218 177.584 0.002 0.000 1.196 2 A CA 1.623 53.659 52.037 -0.002 0.000 0.778 2 A CB -0.945 18.050 19.000 -0.009 0.000 0.779 2 A HN 0.706 nan 8.150 nan 0.000 0.483 3 E N 0.200 120.403 120.200 0.005 0.000 2.216 3 E HA -0.072 4.275 4.350 -0.004 0.000 0.192 3 E C 0.400 177.017 176.600 0.029 0.000 0.988 3 E CA 0.372 56.778 56.400 0.010 0.000 0.834 3 E CB -0.250 29.453 29.700 0.005 0.000 0.772 3 E HN 0.661 nan 8.360 nan 0.000 0.479 4 E N 1.928 122.150 120.200 0.036 0.000 2.392 4 E HA 0.036 4.384 4.350 -0.004 0.000 0.264 4 E C -0.013 176.624 176.600 0.061 0.000 1.024 4 E CA 0.462 56.901 56.400 0.065 0.000 0.903 4 E CB 0.985 30.723 29.700 0.064 0.000 0.963 4 E HN 0.341 nan 8.360 nan 0.000 0.432 5 T N -0.399 114.209 114.554 0.091 0.000 2.884 5 T HA 0.246 4.593 4.350 -0.004 0.000 0.277 5 T C 1.234 175.951 174.700 0.029 0.000 0.976 5 T CA -0.769 61.347 62.100 0.026 0.000 0.956 5 T CB 0.735 69.566 68.868 -0.060 0.000 1.113 5 T HN 0.534 nan 8.240 nan 0.000 0.554 6 I N -0.168 120.392 120.570 -0.016 0.000 2.530 6 I HA -0.100 4.067 4.170 -0.004 0.000 0.257 6 I C 1.450 177.641 176.117 0.124 0.000 1.179 6 I CA 1.272 62.590 61.300 0.030 0.000 1.440 6 I CB -0.221 37.792 38.000 0.021 0.000 1.087 6 I HN 0.554 nan 8.210 nan 0.000 0.440 7 F N 0.621 120.502 119.950 -0.115 0.000 2.216 7 F HA -0.170 4.354 4.527 -0.004 0.000 0.300 7 F C 2.788 178.455 175.800 -0.222 0.000 1.085 7 F CA 0.973 58.829 58.000 -0.240 0.000 1.326 7 F CB -1.439 37.356 39.000 -0.342 0.000 1.027 7 F HN 0.070 nan 8.300 nan 0.000 0.497 8 S N -0.067 115.698 115.700 0.109 0.000 2.370 8 S HA -0.195 4.272 4.470 -0.004 0.000 0.226 8 S C 2.015 176.618 174.600 0.006 0.000 1.033 8 S CA 1.189 59.437 58.200 0.081 0.000 1.011 8 S CB -0.212 63.058 63.200 0.117 0.000 0.852 8 S HN 0.374 nan 8.310 nan 0.000 0.457 9 K N 0.644 121.039 120.400 -0.008 0.000 2.097 9 K HA 0.028 4.345 4.320 -0.004 0.000 0.205 9 K C 1.973 178.507 176.600 -0.110 0.000 1.050 9 K CA 1.021 57.282 56.287 -0.044 0.000 0.938 9 K CB -0.300 32.180 32.500 -0.033 0.000 0.718 9 K HN 0.351 nan 8.250 nan 0.000 0.442 10 I N 1.009 121.465 120.570 -0.190 0.000 2.179 10 I HA -0.291 3.877 4.170 -0.004 0.000 0.242 10 I C 2.228 178.164 176.117 -0.301 0.000 1.088 10 I CA 1.258 62.340 61.300 -0.365 0.000 1.357 10 I CB -0.293 37.239 38.000 -0.780 0.000 1.051 10 I HN 0.094 nan 8.210 nan 0.000 0.409 11 I N 0.494 120.925 120.570 -0.232 0.000 2.194 11 I HA -0.314 3.853 4.170 -0.004 0.000 0.246 11 I C 2.163 178.233 176.117 -0.078 0.000 1.093 11 I CA 1.642 62.871 61.300 -0.119 0.000 1.355 11 I CB -0.322 37.654 38.000 -0.039 0.000 1.046 11 I HN 0.163 nan 8.210 nan 0.000 0.413 12 R N 0.375 120.835 120.500 -0.068 0.000 2.334 12 R HA 0.200 4.538 4.340 -0.004 0.000 0.220 12 R C 0.076 176.343 176.300 -0.055 0.000 0.917 12 R CA -0.116 55.958 56.100 -0.044 0.000 1.073 12 R CB 0.135 30.420 30.300 -0.024 0.000 1.056 12 R HN 0.195 nan 8.270 nan 0.000 0.506 13 R N 0.388 120.840 120.500 -0.081 0.000 3.422 13 R HA -0.215 4.123 4.340 -0.004 0.000 0.267 13 R C -0.130 176.134 176.300 -0.061 0.000 1.074 13 R CA 0.742 56.796 56.100 -0.076 0.000 0.718 13 R CB -1.492 28.772 30.300 -0.060 0.000 1.157 13 R HN 0.449 nan 8.270 nan 0.000 0.440 14 E N 0.117 120.279 120.200 -0.064 0.000 2.489 14 E HA 0.111 4.459 4.350 -0.004 0.000 0.204 14 E C 0.680 177.249 176.600 -0.051 0.000 1.006 14 E CA 0.506 56.878 56.400 -0.047 0.000 0.936 14 E CB 0.394 30.073 29.700 -0.035 0.000 1.002 14 E HN 0.509 nan 8.360 nan 0.000 0.488 15 I N -2.322 118.204 120.570 -0.074 0.000 2.686 15 I HA 0.520 4.687 4.170 -0.004 0.000 0.295 15 I C -2.907 173.154 176.117 -0.093 0.000 1.114 15 I CA -3.036 58.221 61.300 -0.072 0.000 1.038 15 I CB 1.890 39.850 38.000 -0.066 0.000 1.238 15 I HN -0.325 nan 8.210 nan 0.000 0.420 16 P HA 0.259 nan 4.420 nan 0.000 0.266 16 P C -0.748 176.494 177.300 -0.097 0.000 1.195 16 P CA 0.059 63.116 63.100 -0.072 0.000 0.768 16 P CB 0.765 32.437 31.700 -0.046 0.000 0.838 17 S N 0.241 115.882 115.700 -0.099 0.000 2.636 17 S HA 0.404 4.871 4.470 -0.004 0.000 0.268 17 S C -1.597 172.977 174.600 -0.043 0.000 1.159 17 S CA -0.880 57.261 58.200 -0.098 0.000 0.815 17 S CB 1.334 64.388 63.200 -0.243 0.000 1.130 17 S HN 0.285 nan 8.310 nan 0.000 0.471 18 D N 1.114 121.519 120.400 0.008 0.000 2.485 18 D HA 0.412 5.049 4.640 -0.004 0.000 0.221 18 D C -0.610 175.730 176.300 0.067 0.000 1.112 18 D CA -0.450 53.566 54.000 0.026 0.000 0.911 18 D CB -0.157 40.660 40.800 0.027 0.000 1.019 18 D HN 0.560 nan 8.370 nan 0.000 0.516 19 I N 3.448 124.043 120.570 0.041 0.000 2.396 19 I HA -0.003 4.165 4.170 -0.004 0.000 0.289 19 I C 1.702 177.853 176.117 0.055 0.000 1.056 19 I CA -0.368 60.974 61.300 0.071 0.000 1.365 19 I CB 1.563 39.573 38.000 0.017 0.000 1.407 19 I HN 0.274 nan 8.210 nan 0.000 0.509 20 V N 4.381 124.344 119.914 0.080 0.000 3.621 20 V HA 0.238 4.356 4.120 -0.004 0.000 0.263 20 V C -0.110 176.063 176.094 0.131 0.000 1.272 20 V CA 0.155 62.498 62.300 0.071 0.000 1.080 20 V CB -0.461 31.389 31.823 0.046 0.000 0.816 20 V HN 0.688 nan 8.190 nan 0.000 0.451 21 Y N 0.532 120.829 120.300 -0.006 0.000 2.521 21 Y HA 0.657 5.206 4.550 -0.003 0.000 0.332 21 Y C -1.043 174.859 175.900 0.003 0.000 1.121 21 Y CA -0.655 57.439 58.100 -0.009 0.000 1.037 21 Y CB 1.765 40.212 38.460 -0.021 0.000 1.330 21 Y HN 0.263 nan 8.280 nan 0.000 0.452 22 Q N 4.563 124.029 119.800 -0.557 0.000 2.295 22 Q HA 0.399 4.737 4.340 -0.004 0.000 0.268 22 Q C -2.045 173.675 176.000 -0.466 0.000 1.010 22 Q CA -0.647 54.982 55.803 -0.291 0.000 0.856 22 Q CB 2.008 30.673 28.738 -0.122 0.000 1.349 22 Q HN 0.827 nan 8.270 nan 0.000 0.412 23 D N 0.944 121.251 120.400 -0.154 0.000 2.846 23 D HA 0.151 4.789 4.640 -0.004 0.000 0.273 23 D C 0.423 176.735 176.300 0.020 0.000 1.145 23 D CA -0.199 53.761 54.000 -0.068 0.000 1.091 23 D CB 0.137 40.960 40.800 0.040 0.000 1.364 23 D HN 0.557 nan 8.370 nan 0.000 0.613 24 D N -0.639 119.783 120.400 0.037 0.000 2.310 24 D HA -0.088 4.549 4.640 -0.004 0.000 0.212 24 D C 1.550 177.890 176.300 0.066 0.000 0.965 24 D CA 0.799 54.824 54.000 0.042 0.000 0.879 24 D CB 0.086 40.908 40.800 0.036 0.000 0.921 24 D HN 0.382 nan 8.370 nan 0.000 0.510 25 L N -0.400 120.878 121.223 0.092 0.000 2.467 25 L HA 0.231 4.568 4.340 -0.004 0.000 0.213 25 L C 0.514 177.454 176.870 0.117 0.000 1.053 25 L CA 0.052 54.952 54.840 0.100 0.000 0.847 25 L CB 0.858 42.975 42.059 0.096 0.000 1.075 25 L HN -0.170 nan 8.230 nan 0.000 0.479 26 V N -0.618 119.387 119.914 0.152 0.000 2.876 26 V HA 0.471 4.588 4.120 -0.004 0.000 0.312 26 V C -0.679 175.536 176.094 0.202 0.000 1.085 26 V CA -0.452 61.946 62.300 0.162 0.000 0.945 26 V CB 2.306 34.211 31.823 0.136 0.000 1.017 26 V HN 0.032 nan 8.190 nan 0.000 0.428 27 T N 2.768 117.422 114.554 0.166 0.000 2.861 27 T HA 0.802 5.149 4.350 -0.004 0.000 0.287 27 T C -0.502 174.295 174.700 0.162 0.000 1.003 27 T CA -0.374 61.835 62.100 0.181 0.000 0.977 27 T CB 1.772 70.721 68.868 0.136 0.000 0.996 27 T HN 1.005 nan 8.240 nan 0.000 0.448 28 A N 2.941 125.864 122.820 0.173 0.000 2.365 28 A HA 0.977 5.294 4.320 -0.004 0.000 0.318 28 A C -1.114 176.515 177.584 0.075 0.000 1.091 28 A CA -0.843 51.192 52.037 -0.005 0.000 0.763 28 A CB 0.707 19.691 19.000 -0.026 0.000 1.248 28 A HN 0.845 nan 8.150 nan 0.000 0.442 29 F N -0.785 119.085 119.950 -0.132 0.000 2.668 29 F HA 0.705 5.230 4.527 -0.003 0.000 0.309 29 F C -0.299 175.415 175.800 -0.144 0.000 1.117 29 F CA -1.194 56.723 58.000 -0.138 0.000 0.951 29 F CB 1.173 40.061 39.000 -0.186 0.000 1.323 29 F HN 0.552 nan 8.300 nan 0.000 0.451 30 R N 1.487 122.018 120.500 0.051 0.000 2.590 30 R HA 0.098 4.435 4.340 -0.004 0.000 0.274 30 R C -0.410 175.860 176.300 -0.050 0.000 1.061 30 R CA -0.457 55.620 56.100 -0.038 0.000 1.081 30 R CB 0.389 30.692 30.300 0.005 0.000 0.984 30 R HN 0.711 nan 8.270 nan 0.000 0.448 31 D N 2.438 122.717 120.400 -0.201 0.000 2.424 31 D HA -0.064 4.573 4.640 -0.004 0.000 0.244 31 D C 1.041 177.275 176.300 -0.110 0.000 1.134 31 D CA 0.175 54.018 54.000 -0.262 0.000 0.881 31 D CB 0.932 41.275 40.800 -0.762 0.000 1.191 31 D HN 0.485 nan 8.370 nan 0.000 0.445 32 I N 2.080 122.632 120.570 -0.029 0.000 2.614 32 I HA -0.187 3.980 4.170 -0.004 0.000 0.258 32 I C 0.488 176.602 176.117 -0.006 0.000 1.189 32 I CA 0.900 62.202 61.300 0.002 0.000 1.462 32 I CB 0.267 38.287 38.000 0.033 0.000 1.092 32 I HN 0.118 nan 8.210 nan 0.000 0.442 33 S N 2.644 118.328 115.700 -0.026 0.000 2.062 33 S HA 0.341 4.808 4.470 -0.004 0.000 0.163 33 S C -2.398 172.220 174.600 0.029 0.000 1.612 33 S CA -0.969 57.238 58.200 0.012 0.000 1.251 33 S CB 0.617 63.840 63.200 0.039 0.000 1.174 33 S HN 0.149 nan 8.310 nan 0.000 0.428 34 P HA 0.129 nan 4.420 nan 0.000 0.267 34 P C -0.138 177.317 177.300 0.258 0.000 1.205 34 P CA 0.011 63.212 63.100 0.168 0.000 0.765 34 P CB 0.718 32.484 31.700 0.110 0.000 0.828 35 Q N 0.942 121.008 119.800 0.443 0.000 2.319 35 Q HA 0.385 4.722 4.340 -0.004 0.000 0.202 35 Q C 0.405 176.432 176.000 0.046 0.000 0.896 35 Q CA 0.096 55.990 55.803 0.153 0.000 0.942 35 Q CB 0.623 29.402 28.738 0.068 0.000 1.083 35 Q HN 0.592 nan 8.270 nan 0.000 0.510 36 A N 0.055 122.913 122.820 0.063 0.000 2.609 36 A HA 0.462 4.780 4.320 -0.004 0.000 0.291 36 A C -2.408 175.210 177.584 0.056 0.000 1.096 36 A CA -1.206 50.846 52.037 0.025 0.000 0.684 36 A CB 0.710 19.694 19.000 -0.027 0.000 1.282 36 A HN -0.192 nan 8.150 nan 0.000 0.412 37 P HA -0.068 nan 4.420 nan 0.000 0.216 37 P C 0.523 177.849 177.300 0.044 0.000 1.153 37 P CA 1.645 64.767 63.100 0.037 0.000 0.858 37 P CB 0.099 31.814 31.700 0.025 0.000 0.789 38 T N -0.312 114.267 114.554 0.041 0.000 2.749 38 T HA 0.285 4.633 4.350 -0.004 0.000 0.287 38 T C -0.676 174.083 174.700 0.098 0.000 0.970 38 T CA -0.268 61.859 62.100 0.045 0.000 0.980 38 T CB 0.198 69.070 68.868 0.006 0.000 0.924 38 T HN 0.125 nan 8.240 nan 0.000 0.456 39 H N 3.466 122.531 119.070 -0.008 0.000 3.162 39 H HA 0.520 5.073 4.556 -0.004 0.000 0.309 39 H C -1.233 174.071 175.328 -0.041 0.000 1.156 39 H CA -0.624 55.427 56.048 0.005 0.000 1.586 39 H CB 0.374 30.157 29.762 0.035 0.000 1.740 39 H HN 0.479 nan 8.280 nan 0.000 0.525 40 I N 5.711 126.369 120.570 0.146 0.000 2.509 40 I HA 0.239 4.407 4.170 -0.004 0.000 0.293 40 I C -0.634 175.368 176.117 -0.191 0.000 1.020 40 I CA -0.855 60.390 61.300 -0.092 0.000 1.088 40 I CB 2.296 40.234 38.000 -0.103 0.000 1.267 40 I HN 0.397 nan 8.210 nan 0.000 0.430 41 L N 6.738 127.637 121.223 -0.541 0.000 2.289 41 L HA 0.561 4.898 4.340 -0.004 0.000 0.285 41 L C -0.635 175.841 176.870 -0.657 0.000 1.049 41 L CA -0.527 53.894 54.840 -0.697 0.000 0.804 41 L CB 1.258 42.615 42.059 -1.170 0.000 1.195 41 L HN 0.420 nan 8.230 nan 0.000 0.428 42 I N 5.205 125.566 120.570 -0.349 0.000 2.389 42 I HA 0.489 4.656 4.170 -0.004 0.000 0.288 42 I C -0.317 175.742 176.117 -0.097 0.000 0.999 42 I CA -0.473 60.702 61.300 -0.208 0.000 1.129 42 I CB 1.762 39.680 38.000 -0.136 0.000 1.288 42 I HN 0.519 nan 8.210 nan 0.000 0.444 43 I N 5.050 125.600 120.570 -0.033 0.000 2.769 43 I HA 0.707 4.875 4.170 -0.004 0.000 0.298 43 I C -2.874 173.328 176.117 0.142 0.000 1.128 43 I CA -2.463 58.891 61.300 0.089 0.000 1.031 43 I CB 2.870 40.908 38.000 0.063 0.000 1.235 43 I HN 0.178 nan 8.210 nan 0.000 0.423 44 P HA 0.212 nan 4.420 nan 0.000 0.275 44 P C -0.553 176.902 177.300 0.258 0.000 1.228 44 P CA -0.027 63.182 63.100 0.182 0.000 0.786 44 P CB 0.877 32.647 31.700 0.116 0.000 0.927 45 N N 0.659 119.463 118.700 0.173 0.000 2.309 45 N HA -0.067 4.670 4.740 -0.004 0.000 0.182 45 N C 0.939 176.561 175.510 0.187 0.000 1.018 45 N CA 0.376 53.523 53.050 0.162 0.000 0.876 45 N CB -0.348 38.201 38.487 0.104 0.000 0.972 45 N HN 0.539 nan 8.380 nan 0.000 0.434 46 I N -0.707 119.945 120.570 0.136 0.000 2.532 46 I HA 0.235 4.402 4.170 -0.004 0.000 0.292 46 I C -0.093 176.004 176.117 -0.033 0.000 1.014 46 I CA -0.952 60.391 61.300 0.072 0.000 1.340 46 I CB 0.714 38.737 38.000 0.039 0.000 1.422 46 I HN -0.189 nan 8.210 nan 0.000 0.528 47 L N 7.009 128.174 121.223 -0.096 0.000 2.433 47 L HA 0.411 4.749 4.340 -0.004 0.000 0.275 47 L C -0.706 175.974 176.870 -0.317 0.000 1.128 47 L CA 0.722 55.348 54.840 -0.356 0.000 0.875 47 L CB -0.345 41.637 42.059 -0.129 0.000 1.171 47 L HN 0.530 nan 8.230 nan 0.000 0.463 48 I N 7.992 128.295 120.570 -0.446 0.000 2.448 48 I HA 0.294 4.461 4.170 -0.004 0.000 0.281 48 I C -1.751 174.252 176.117 -0.190 0.000 1.027 48 I CA -1.546 59.592 61.300 -0.270 0.000 1.111 48 I CB 1.730 39.538 38.000 -0.321 0.000 1.236 48 I HN 0.466 nan 8.210 nan 0.000 0.452 49 P HA -0.093 nan 4.420 nan 0.000 0.215 49 P C 0.394 177.745 177.300 0.086 0.000 1.157 49 P CA 1.351 64.476 63.100 0.042 0.000 0.863 49 P CB 0.157 31.911 31.700 0.090 0.000 0.787 50 T N -6.117 108.474 114.554 0.061 0.000 2.883 50 T HA 0.317 4.664 4.350 -0.004 0.000 0.296 50 T C 0.897 175.607 174.700 0.015 0.000 1.117 50 T CA -0.755 61.373 62.100 0.046 0.000 1.006 50 T CB 1.032 69.963 68.868 0.105 0.000 1.191 50 T HN -0.286 nan 8.240 nan 0.000 0.508 51 V N 1.808 121.724 119.914 0.003 0.000 2.568 51 V HA -0.178 3.939 4.120 -0.004 0.000 0.253 51 V C 2.421 178.531 176.094 0.026 0.000 1.072 51 V CA 2.312 64.617 62.300 0.008 0.000 1.084 51 V CB -1.410 30.413 31.823 -0.001 0.000 0.676 51 V HN 0.888 nan 8.190 nan 0.000 0.469 52 N N 0.182 118.901 118.700 0.032 0.000 2.443 52 N HA -0.150 4.587 4.740 -0.004 0.000 0.184 52 N C 1.006 176.542 175.510 0.043 0.000 1.037 52 N CA 1.148 54.219 53.050 0.036 0.000 0.896 52 N CB -0.067 38.442 38.487 0.036 0.000 0.959 52 N HN 0.530 nan 8.380 nan 0.000 0.442 53 D N 0.484 120.911 120.400 0.046 0.000 2.349 53 D HA 0.013 4.651 4.640 -0.004 0.000 0.214 53 D C 0.393 176.760 176.300 0.112 0.000 1.063 53 D CA 0.092 54.128 54.000 0.059 0.000 0.847 53 D CB 0.281 41.103 40.800 0.036 0.000 0.933 53 D HN 0.107 nan 8.370 nan 0.000 0.513 54 V N -1.117 118.868 119.914 0.119 0.000 2.811 54 V HA 0.467 4.585 4.120 -0.004 0.000 0.302 54 V C 0.431 176.666 176.094 0.235 0.000 1.063 54 V CA -0.407 62.051 62.300 0.264 0.000 1.088 54 V CB 1.530 33.448 31.823 0.158 0.000 0.982 54 V HN -0.069 nan 8.190 nan 0.000 0.485 55 S N 1.973 117.822 115.700 0.248 0.000 2.697 55 S HA 0.762 5.229 4.470 -0.004 0.000 0.289 55 S C 1.131 175.665 174.600 -0.110 0.000 1.149 55 S CA -0.112 58.061 58.200 -0.045 0.000 0.850 55 S CB 1.630 64.730 63.200 -0.167 0.000 1.151 55 S HN 1.595 nan 8.310 nan 0.000 0.491 56 A N 1.517 124.281 122.820 -0.093 0.000 1.948 56 A HA -0.116 4.201 4.320 -0.004 0.000 0.220 56 A C 1.665 179.189 177.584 -0.099 0.000 1.177 56 A CA 1.929 53.926 52.037 -0.067 0.000 0.636 56 A CB -0.798 18.172 19.000 -0.049 0.000 0.815 56 A HN 0.829 nan 8.150 nan 0.000 0.449 57 E N -0.140 119.938 120.200 -0.204 0.000 2.265 57 E HA -0.171 4.177 4.350 -0.004 0.000 0.196 57 E C 1.217 177.742 176.600 -0.124 0.000 0.996 57 E CA 0.989 57.277 56.400 -0.187 0.000 0.832 57 E CB -0.474 29.084 29.700 -0.237 0.000 0.756 57 E HN 0.790 nan 8.360 nan 0.000 0.491 58 H N 0.466 119.546 119.070 0.016 0.000 2.548 58 H HA 0.143 4.696 4.556 -0.005 0.000 0.265 58 H C 1.566 176.907 175.328 0.021 0.000 0.969 58 H CA 0.213 56.274 56.048 0.021 0.000 1.155 58 H CB 0.210 29.984 29.762 0.020 0.000 1.394 58 H HN 0.340 nan 8.280 nan 0.000 0.570 59 E N 0.960 121.219 120.200 0.098 0.000 2.110 59 E HA -0.202 4.145 4.350 -0.004 0.000 0.193 59 E C 2.054 178.690 176.600 0.059 0.000 0.988 59 E CA 0.724 57.165 56.400 0.068 0.000 0.804 59 E CB 0.125 29.847 29.700 0.037 0.000 0.745 59 E HN 0.471 nan 8.360 nan 0.000 0.458 60 Q N 0.484 120.317 119.800 0.056 0.000 2.050 60 Q HA -0.183 4.155 4.340 -0.004 0.000 0.202 60 Q C 2.164 178.198 176.000 0.057 0.000 0.980 60 Q CA 1.482 57.314 55.803 0.049 0.000 0.840 60 Q CB -0.113 28.652 28.738 0.045 0.000 0.898 60 Q HN 0.248 nan 8.270 nan 0.000 0.424 61 A N 0.658 123.524 122.820 0.078 0.000 1.902 61 A HA -0.144 4.173 4.320 -0.004 0.000 0.217 61 A C 2.049 179.669 177.584 0.060 0.000 1.181 61 A CA 1.135 53.218 52.037 0.076 0.000 0.623 61 A CB -0.664 18.392 19.000 0.094 0.000 0.818 61 A HN 0.441 nan 8.150 nan 0.000 0.443 62 L N -0.733 120.529 121.223 0.065 0.000 2.046 62 L HA -0.127 4.210 4.340 -0.004 0.000 0.208 62 L C 2.834 179.722 176.870 0.029 0.000 1.077 62 L CA 1.169 56.037 54.840 0.047 0.000 0.747 62 L CB -0.820 41.273 42.059 0.058 0.000 0.896 62 L HN 0.482 nan 8.230 nan 0.000 0.432 63 G N -0.305 108.513 108.800 0.030 0.000 2.408 63 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.217 63 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.217 63 G C 1.694 176.596 174.900 0.003 0.000 1.150 63 G CA 0.625 45.735 45.100 0.016 0.000 0.776 63 G HN 0.178 nan 8.290 nan 0.000 0.542 64 R N 0.285 120.791 120.500 0.009 0.000 2.120 64 R HA 0.081 4.418 4.340 -0.004 0.000 0.234 64 R C 2.520 178.790 176.300 -0.049 0.000 1.123 64 R CA 1.362 57.456 56.100 -0.010 0.000 0.975 64 R CB -0.563 29.752 30.300 0.025 0.000 0.866 64 R HN 0.415 nan 8.270 nan 0.000 0.446 65 M N -0.655 118.930 119.600 -0.026 0.000 2.149 65 M HA -0.174 4.303 4.480 -0.004 0.000 0.261 65 M C 1.956 178.216 176.300 -0.067 0.000 1.064 65 M CA 1.772 57.044 55.300 -0.046 0.000 1.102 65 M CB -0.265 32.328 32.600 -0.013 0.000 1.369 65 M HN 0.148 nan 8.290 nan 0.000 0.408 66 I N -0.618 119.928 120.570 -0.040 0.000 2.333 66 I HA -0.192 3.975 4.170 -0.004 0.000 0.246 66 I C 2.604 178.692 176.117 -0.047 0.000 1.106 66 I CA 1.520 62.804 61.300 -0.027 0.000 1.411 66 I CB -0.631 37.369 38.000 0.001 0.000 1.082 66 I HN 0.407 nan 8.210 nan 0.000 0.420 67 T N -1.294 113.225 114.554 -0.059 0.000 2.867 67 T HA -0.084 4.263 4.350 -0.004 0.000 0.268 67 T C 1.849 176.456 174.700 -0.153 0.000 1.057 67 T CA 0.937 62.992 62.100 -0.075 0.000 1.136 67 T CB -0.815 68.021 68.868 -0.054 0.000 0.874 67 T HN 0.113 nan 8.240 nan 0.000 0.466 68 V N 2.129 121.898 119.914 -0.241 0.000 2.358 68 V HA -0.051 4.066 4.120 -0.004 0.000 0.246 68 V C 3.253 179.167 176.094 -0.300 0.000 1.047 68 V CA 1.518 63.558 62.300 -0.433 0.000 1.035 68 V CB -1.424 30.026 31.823 -0.621 0.000 0.658 68 V HN 0.680 nan 8.190 nan 0.000 0.452 69 A N 0.107 122.806 122.820 -0.203 0.000 1.908 69 A HA -0.197 4.120 4.320 -0.004 0.000 0.218 69 A C 2.433 179.888 177.584 -0.215 0.000 1.181 69 A CA 2.315 54.243 52.037 -0.181 0.000 0.627 69 A CB -0.826 18.116 19.000 -0.096 0.000 0.818 69 A HN 0.585 nan 8.150 nan 0.000 0.445 70 A N -0.048 122.695 122.820 -0.129 0.000 1.902 70 A HA -0.184 4.133 4.320 -0.004 0.000 0.217 70 A C 2.127 179.637 177.584 -0.123 0.000 1.181 70 A CA 2.164 54.148 52.037 -0.089 0.000 0.623 70 A CB -0.479 18.518 19.000 -0.005 0.000 0.818 70 A HN 0.626 nan 8.150 nan 0.000 0.443 71 K N -0.190 120.132 120.400 -0.131 0.000 2.057 71 K HA -0.074 4.244 4.320 -0.004 0.000 0.207 71 K C 1.731 178.265 176.600 -0.111 0.000 1.049 71 K CA 1.729 57.953 56.287 -0.105 0.000 0.931 71 K CB -0.348 32.083 32.500 -0.114 0.000 0.714 71 K HN 0.475 nan 8.250 nan 0.000 0.440 72 I N 1.040 121.515 120.570 -0.158 0.000 2.315 72 I HA -0.182 3.986 4.170 -0.004 0.000 0.248 72 I C 2.504 178.513 176.117 -0.180 0.000 1.117 72 I CA 0.925 62.142 61.300 -0.140 0.000 1.404 72 I CB -0.363 37.549 38.000 -0.147 0.000 1.071 72 I HN 0.289 nan 8.210 nan 0.000 0.419 73 A N 0.266 122.908 122.820 -0.296 0.000 1.908 73 A HA -0.254 4.063 4.320 -0.004 0.000 0.218 73 A C 2.354 179.829 177.584 -0.181 0.000 1.181 73 A CA 1.732 53.536 52.037 -0.388 0.000 0.627 73 A CB -0.565 17.915 19.000 -0.867 0.000 0.818 73 A HN 0.432 nan 8.150 nan 0.000 0.445 74 E N -0.256 119.874 120.200 -0.116 0.000 2.051 74 E HA -0.237 4.110 4.350 -0.004 0.000 0.192 74 E C 2.221 178.798 176.600 -0.039 0.000 0.991 74 E CA 1.512 57.884 56.400 -0.047 0.000 0.799 74 E CB -0.186 29.498 29.700 -0.026 0.000 0.748 74 E HN 0.781 nan 8.360 nan 0.000 0.449 75 Q N -0.066 119.707 119.800 -0.044 0.000 2.170 75 Q HA -0.147 4.190 4.340 -0.004 0.000 0.203 75 Q C 1.822 177.805 176.000 -0.027 0.000 0.976 75 Q CA 0.945 56.733 55.803 -0.026 0.000 0.858 75 Q CB 0.036 28.765 28.738 -0.016 0.000 0.907 75 Q HN 0.200 nan 8.270 nan 0.000 0.433 76 E N -0.590 119.582 120.200 -0.047 0.000 2.482 76 E HA -0.018 4.330 4.350 -0.004 0.000 0.196 76 E C 1.010 177.596 176.600 -0.023 0.000 1.047 76 E CA 0.708 57.085 56.400 -0.038 0.000 0.869 76 E CB 0.347 30.011 29.700 -0.060 0.000 0.836 76 E HN 0.523 nan 8.360 nan 0.000 0.520 77 G N 2.273 111.062 108.800 -0.019 0.000 2.160 77 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.251 77 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.251 77 G C 0.876 175.783 174.900 0.012 0.000 1.008 77 G CA 0.668 45.767 45.100 -0.002 0.000 0.724 77 G HN 0.474 nan 8.290 nan 0.000 0.514 78 I N -3.425 117.149 120.570 0.007 0.000 4.018 78 I HA 0.675 4.842 4.170 -0.004 0.000 0.337 78 I C 2.090 178.295 176.117 0.147 0.000 1.327 78 I CA 0.684 62.018 61.300 0.055 0.000 1.100 78 I CB 0.041 38.066 38.000 0.040 0.000 1.025 78 I HN 0.108 nan 8.210 nan 0.000 0.396 79 A N 1.853 124.738 122.820 0.108 0.000 1.902 79 A HA -0.120 4.197 4.320 -0.004 0.000 0.217 79 A C 2.263 179.957 177.584 0.184 0.000 1.181 79 A CA 1.612 53.780 52.037 0.217 0.000 0.623 79 A CB -0.356 18.711 19.000 0.111 0.000 0.818 79 A HN 0.454 nan 8.150 nan 0.000 0.443 80 E N 0.428 120.686 120.200 0.097 0.000 2.046 80 E HA -0.135 4.213 4.350 -0.004 0.000 0.190 80 E C 1.523 178.150 176.600 0.045 0.000 0.982 80 E CA 1.274 57.709 56.400 0.057 0.000 0.800 80 E CB -0.494 29.227 29.700 0.036 0.000 0.756 80 E HN 0.564 nan 8.360 nan 0.000 0.449 81 D N 0.078 120.510 120.400 0.054 0.000 2.144 81 D HA 0.028 4.665 4.640 -0.004 0.000 0.200 81 D C 1.182 177.499 176.300 0.029 0.000 0.978 81 D CA 1.470 55.491 54.000 0.036 0.000 0.833 81 D CB 0.126 40.949 40.800 0.038 0.000 0.961 81 D HN 0.249 nan 8.370 nan 0.000 0.470 82 G N -0.651 108.197 108.800 0.080 0.000 2.371 82 G HA2 0.245 4.202 3.960 -0.004 0.000 0.663 82 G HA3 0.245 4.202 3.960 -0.004 0.000 0.663 82 G C -1.550 173.435 174.900 0.142 0.000 1.311 82 G CA -0.484 44.618 45.100 0.004 0.000 0.985 82 G HN 0.253 nan 8.290 nan 0.000 0.566 83 Y N -2.840 117.447 120.300 -0.022 0.000 2.774 83 Y HA 0.865 5.414 4.550 -0.002 0.000 0.346 83 Y C -0.779 175.103 175.900 -0.029 0.000 1.222 83 Y CA -1.180 56.904 58.100 -0.026 0.000 1.088 83 Y CB 1.000 39.446 38.460 -0.024 0.000 1.354 83 Y HN 0.887 nan 8.280 nan 0.000 0.455 84 R N 1.539 122.132 120.500 0.154 0.000 2.750 84 R HA 0.816 5.153 4.340 -0.004 0.000 0.281 84 R C -2.117 174.259 176.300 0.128 0.000 0.972 84 R CA -0.879 55.258 56.100 0.062 0.000 0.912 84 R CB 1.737 32.037 30.300 0.000 0.000 1.187 84 R HN 0.870 nan 8.270 nan 0.000 0.464 85 L N 5.447 126.727 121.223 0.096 0.000 2.333 85 L HA 0.581 4.918 4.340 -0.004 0.000 0.280 85 L C -0.666 176.238 176.870 0.057 0.000 1.004 85 L CA -0.698 54.198 54.840 0.094 0.000 0.820 85 L CB 1.854 43.971 42.059 0.097 0.000 1.247 85 L HN 0.526 nan 8.230 nan 0.000 0.416 86 I N 3.715 124.333 120.570 0.080 0.000 2.569 86 I HA 0.463 4.630 4.170 -0.004 0.000 0.290 86 I C -0.760 175.419 176.117 0.103 0.000 1.088 86 I CA -0.462 60.875 61.300 0.062 0.000 1.047 86 I CB 2.344 40.350 38.000 0.011 0.000 1.237 86 I HN 0.536 nan 8.210 nan 0.000 0.421 87 M N 5.427 125.048 119.600 0.034 0.000 2.253 87 M HA 0.452 4.929 4.480 -0.004 0.000 0.314 87 M C -1.129 175.148 176.300 -0.037 0.000 1.019 87 M CA -0.681 54.606 55.300 -0.021 0.000 0.932 87 M CB 1.990 34.560 32.600 -0.050 0.000 1.606 87 M HN 0.392 nan 8.290 nan 0.000 0.430 88 N N 1.876 120.531 118.700 -0.075 0.000 2.400 88 N HA 0.524 5.261 4.740 -0.004 0.000 0.288 88 N C -1.163 174.291 175.510 -0.094 0.000 1.024 88 N CA -0.244 52.773 53.050 -0.055 0.000 0.894 88 N CB 2.057 40.534 38.487 -0.017 0.000 1.173 88 N HN 0.526 nan 8.380 nan 0.000 0.487 89 T N 2.271 116.799 114.554 -0.043 0.000 2.840 89 T HA 0.396 4.743 4.350 -0.004 0.000 0.287 89 T C -0.039 174.675 174.700 0.025 0.000 0.991 89 T CA -0.486 61.594 62.100 -0.033 0.000 0.964 89 T CB 0.894 69.757 68.868 -0.008 0.000 0.954 89 T HN 0.498 nan 8.240 nan 0.000 0.438 90 N N 1.325 120.063 118.700 0.064 0.000 5.925 90 N HA -0.188 4.550 4.740 -0.004 0.000 0.361 90 N C 1.195 176.793 175.510 0.145 0.000 0.922 90 N CA 0.319 53.473 53.050 0.174 0.000 1.177 90 N CB -0.200 38.356 38.487 0.115 0.000 0.806 90 N HN 0.627 nan 8.380 nan 0.000 0.456 91 R N -0.222 120.354 120.500 0.127 0.000 2.073 91 R HA -0.104 4.234 4.340 -0.004 0.000 0.234 91 R C 1.502 177.930 176.300 0.213 0.000 1.134 91 R CA 1.656 57.844 56.100 0.147 0.000 0.952 91 R CB -0.338 30.030 30.300 0.113 0.000 0.850 91 R HN 0.486 nan 8.270 nan 0.000 0.433 92 H N -1.450 117.645 119.070 0.041 0.000 2.457 92 H HA 0.009 4.562 4.556 -0.005 0.000 0.294 92 H C 1.750 177.089 175.328 0.017 0.000 1.064 92 H CA 1.311 57.374 56.048 0.025 0.000 1.330 92 H CB -0.348 29.426 29.762 0.020 0.000 1.395 92 H HN 0.374 nan 8.280 nan 0.000 0.541 93 G N -1.218 107.667 108.800 0.142 0.000 2.777 93 G HA2 0.180 4.137 3.960 -0.004 0.000 0.211 93 G HA3 0.180 4.137 3.960 -0.004 0.000 0.211 93 G C 1.179 176.106 174.900 0.045 0.000 1.149 93 G CA 0.481 45.621 45.100 0.066 0.000 0.785 93 G HN 0.647 nan 8.290 nan 0.000 0.536 94 G N -0.585 108.256 108.800 0.069 0.000 2.137 94 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.237 94 G HA3 -0.281 3.676 3.960 -0.004 0.000 0.237 94 G C 0.189 175.122 174.900 0.054 0.000 1.002 94 G CA 0.364 45.502 45.100 0.064 0.000 0.702 94 G HN 0.764 nan 8.290 nan 0.000 0.515 95 Q N -0.149 119.660 119.800 0.015 0.000 2.300 95 Q HA 0.380 4.717 4.340 -0.004 0.000 0.280 95 Q C 1.155 177.123 176.000 -0.054 0.000 1.033 95 Q CA 0.713 56.453 55.803 -0.105 0.000 0.903 95 Q CB 0.331 28.851 28.738 -0.363 0.000 1.195 95 Q HN 0.649 nan 8.270 nan 0.000 0.386 96 E N 2.139 122.330 120.200 -0.016 0.000 2.332 96 E HA 0.107 4.454 4.350 -0.004 0.000 0.202 96 E C -0.509 176.125 176.600 0.057 0.000 0.877 96 E CA 0.082 56.535 56.400 0.088 0.000 0.979 96 E CB 0.980 30.735 29.700 0.092 0.000 0.969 96 E HN 0.352 nan 8.360 nan 0.000 0.495 97 V N 2.089 121.948 119.914 -0.090 0.000 2.370 97 V HA 0.144 4.261 4.120 -0.004 0.000 0.279 97 V C -0.947 175.025 176.094 -0.203 0.000 1.029 97 V CA -0.418 61.753 62.300 -0.215 0.000 0.870 97 V CB 0.494 31.887 31.823 -0.717 0.000 0.984 97 V HN 0.202 nan 8.190 nan 0.000 0.451 98 Y N 4.314 124.585 120.300 -0.049 0.000 2.826 98 Y HA 0.363 4.910 4.550 -0.004 0.000 0.371 98 Y C 0.463 176.402 175.900 0.065 0.000 1.252 98 Y CA -0.101 58.014 58.100 0.025 0.000 1.813 98 Y CB -0.272 38.190 38.460 0.004 0.000 1.913 98 Y HN 0.729 nan 8.280 nan 0.000 0.447 99 H N 0.796 119.885 119.070 0.032 0.000 3.018 99 H HA 0.401 4.954 4.556 -0.005 0.000 0.334 99 H C -0.187 175.290 175.328 0.249 0.000 0.983 99 H CA -1.225 54.896 56.048 0.122 0.000 1.363 99 H CB 0.908 30.755 29.762 0.141 0.000 1.668 99 H HN 0.368 nan 8.280 nan 0.000 0.513 100 I N 3.430 124.176 120.570 0.293 0.000 2.880 100 I HA 0.160 4.327 4.170 -0.004 0.000 0.296 100 I C -0.580 175.770 176.117 0.390 0.000 1.220 100 I CA 0.309 61.741 61.300 0.220 0.000 1.435 100 I CB 0.411 38.446 38.000 0.058 0.000 1.339 100 I HN 0.635 nan 8.210 nan 0.000 0.583 101 H N 4.259 123.401 119.070 0.120 0.000 3.079 101 H HA 0.490 5.044 4.556 -0.004 0.000 0.356 101 H C -1.763 173.546 175.328 -0.032 0.000 1.221 101 H CA -1.320 54.755 56.048 0.045 0.000 1.185 101 H CB 0.945 30.747 29.762 0.067 0.000 1.882 101 H HN 0.650 nan 8.280 nan 0.000 0.543 102 M N 2.599 122.187 119.600 -0.020 0.000 2.363 102 M HA 0.277 4.754 4.480 -0.004 0.000 0.343 102 M C -0.389 175.873 176.300 -0.064 0.000 1.165 102 M CA -0.569 54.711 55.300 -0.033 0.000 1.046 102 M CB 1.476 34.068 32.600 -0.013 0.000 1.648 102 M HN 0.469 nan 8.290 nan 0.000 0.452 103 H N 3.181 122.288 119.070 0.060 0.000 2.552 103 H HA 0.313 4.866 4.556 -0.005 0.000 0.311 103 H C -1.056 174.285 175.328 0.021 0.000 1.071 103 H CA -0.634 55.468 56.048 0.090 0.000 1.307 103 H CB 1.544 31.364 29.762 0.097 0.000 1.416 103 H HN 0.404 nan 8.280 nan 0.000 0.464 104 L N 5.583 126.866 121.223 0.100 0.000 2.257 104 L HA 0.340 4.677 4.340 -0.004 0.000 0.290 104 L C -1.299 175.591 176.870 0.034 0.000 1.044 104 L CA -0.229 54.636 54.840 0.041 0.000 0.810 104 L CB 0.313 42.339 42.059 -0.055 0.000 1.193 104 L HN 0.439 nan 8.230 nan 0.000 0.425 105 L N 5.693 126.929 121.223 0.022 0.000 2.385 105 L HA 0.988 5.325 4.340 -0.004 0.000 0.273 105 L C 0.254 177.148 176.870 0.040 0.000 0.990 105 L CA -0.248 54.570 54.840 -0.037 0.000 0.821 105 L CB 1.931 43.913 42.059 -0.129 0.000 1.279 105 L HN 0.809 nan 8.230 nan 0.000 0.412 106 G N -0.125 108.692 108.800 0.028 0.000 2.488 106 G HA2 0.504 4.461 3.960 -0.004 0.000 0.301 106 G HA3 0.504 4.461 3.960 -0.004 0.000 0.301 106 G C 0.050 174.971 174.900 0.035 0.000 1.339 106 G CA 0.238 45.374 45.100 0.061 0.000 0.803 106 G HN 0.876 nan 8.290 nan 0.000 0.482 107 G N -1.109 107.716 108.800 0.041 0.000 2.195 107 G HA2 0.111 4.068 3.960 -0.004 0.000 0.224 107 G HA3 0.111 4.068 3.960 -0.004 0.000 0.224 107 G C 0.299 175.212 174.900 0.021 0.000 0.990 107 G CA 1.211 46.328 45.100 0.028 0.000 0.639 107 G HN 1.723 nan 8.290 nan 0.000 0.514 108 R N -1.065 119.446 120.500 0.019 0.000 2.712 108 R HA 0.594 4.932 4.340 -0.004 0.000 0.272 108 R C -3.383 172.921 176.300 0.006 0.000 1.032 108 R CA -1.640 54.467 56.100 0.011 0.000 0.874 108 R CB 0.215 30.519 30.300 0.007 0.000 1.256 108 R HN 0.016 nan 8.270 nan 0.000 0.468 109 P HA 0.111 nan 4.420 nan 0.000 0.267 109 P C 0.041 177.334 177.300 -0.011 0.000 1.209 109 P CA -0.161 62.935 63.100 -0.006 0.000 0.763 109 P CB 0.519 32.214 31.700 -0.008 0.000 0.816 110 L N 1.886 123.100 121.223 -0.016 0.000 2.592 110 L HA 0.226 4.563 4.340 -0.004 0.000 0.227 110 L C 1.373 178.227 176.870 -0.027 0.000 1.127 110 L CA 0.400 55.225 54.840 -0.023 0.000 0.884 110 L CB -0.811 41.231 42.059 -0.028 0.000 1.065 110 L HN 0.726 nan 8.230 nan 0.000 0.457 111 G N 0.648 109.434 108.800 -0.024 0.000 2.693 111 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.226 111 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.226 111 G C -2.408 172.476 174.900 -0.027 0.000 1.354 111 G CA -0.956 44.131 45.100 -0.023 0.000 0.873 111 G HN 0.127 nan 8.290 nan 0.000 0.562 112 P HA 0.331 nan 4.420 nan 0.000 0.269 112 P C 1.224 178.506 177.300 -0.030 0.000 1.209 112 P CA -0.067 63.017 63.100 -0.026 0.000 0.776 112 P CB 0.496 32.182 31.700 -0.023 0.000 0.876 113 M N 1.942 121.524 119.600 -0.030 0.000 2.159 113 M HA -0.052 4.426 4.480 -0.004 0.000 0.263 113 M C -0.142 176.139 176.300 -0.032 0.000 1.063 113 M CA 1.891 57.171 55.300 -0.032 0.000 1.110 113 M CB 0.037 32.619 32.600 -0.030 0.000 1.374 113 M HN 0.233 nan 8.290 nan 0.000 0.411 114 L N -0.624 120.582 121.223 -0.028 0.000 2.350 114 L HA 0.629 4.966 4.340 -0.004 0.000 0.260 114 L C 0.440 177.295 176.870 -0.026 0.000 1.015 114 L CA -0.868 53.955 54.840 -0.028 0.000 0.821 114 L CB 1.677 43.721 42.059 -0.025 0.000 1.370 114 L HN 0.292 nan 8.230 nan 0.000 0.416 115 A N 0.000 122.804 122.820 -0.026 0.000 2.254 115 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 115 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 115 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 115 A HN 0.000 nan 8.150 nan 0.000 0.486