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 1x89_1_A DATA FIRST_RESID 4 DATA SEQUENCE TSDLIPAPPL SKVPLQQNFQ DNQFQGKWYV VGLAGNAILR EDKDPQKMYA DATA SEQUENCE TIYELKEDKS YNVTSVLFRK KKcDYWIRTF VPGSQPGEFT LGNIKSYPGL DATA SEQUENCE TSYLVRVVST NYNQHAMVFF KKVSQNREYF KITLYGRTKE LTSELKENFI DATA SEQUENCE RFSKSLGLPE NHIVFPVPID QcID 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.713 174.700 0.021 0.000 1.109 4 T CA 0.000 62.110 62.100 0.017 0.000 1.349 4 T CB 0.000 68.876 68.868 0.013 0.000 0.612 5 S N 1.992 117.704 115.700 0.020 0.000 2.607 5 S HA 0.859 5.329 4.470 0.000 0.000 0.303 5 S C -1.103 173.502 174.600 0.008 0.000 1.086 5 S CA -1.058 57.156 58.200 0.025 0.000 0.995 5 S CB 1.821 65.042 63.200 0.036 0.000 1.084 5 S HN 0.574 nan 8.310 nan 0.000 0.507 6 D N 0.977 121.386 120.400 0.014 0.000 2.629 6 D HA 0.667 5.307 4.640 0.000 0.000 0.250 6 D C -1.079 175.224 176.300 0.004 0.000 1.126 6 D CA -0.202 53.800 54.000 0.004 0.000 0.852 6 D CB 1.238 42.047 40.800 0.014 0.000 1.335 6 D HN 0.327 nan 8.370 nan 0.000 0.518 7 L N 1.935 123.146 121.223 -0.021 0.000 2.422 7 L HA 0.530 4.870 4.340 0.000 0.000 0.264 7 L C -0.102 176.757 176.870 -0.019 0.000 0.984 7 L CA -1.010 53.816 54.840 -0.024 0.000 0.819 7 L CB 2.307 44.321 42.059 -0.075 0.000 1.330 7 L HN 0.217 nan 8.230 nan 0.000 0.410 8 I N 3.737 124.291 120.570 -0.027 0.000 2.618 8 I HA 0.076 4.246 4.170 0.000 0.000 0.284 8 I C -1.853 174.331 176.117 0.112 0.000 1.146 8 I CA -1.221 60.082 61.300 0.004 0.000 1.425 8 I CB 0.789 38.752 38.000 -0.061 0.000 1.383 8 I HN 0.300 nan 8.210 nan 0.000 0.562 9 P HA 0.116 nan 4.420 nan 0.000 0.271 9 P C -0.803 176.442 177.300 -0.092 0.000 1.218 9 P CA -0.450 62.651 63.100 0.003 0.000 0.780 9 P CB 0.584 32.249 31.700 -0.058 0.000 0.901 10 A N 4.407 127.112 122.820 -0.192 0.000 2.477 10 A HA 0.366 4.686 4.320 0.000 0.000 0.246 10 A C -1.760 175.515 177.584 -0.515 0.000 1.078 10 A CA -0.858 50.829 52.037 -0.584 0.000 0.770 10 A CB -1.195 17.675 19.000 -0.217 0.000 1.011 10 A HN 0.454 nan 8.150 nan 0.000 0.494 11 P HA 0.271 nan 4.420 nan 0.000 0.274 11 P C -2.674 174.447 177.300 -0.298 0.000 1.237 11 P CA -1.216 61.628 63.100 -0.427 0.000 0.793 11 P CB -0.055 31.362 31.700 -0.471 0.000 0.977 12 P HA 0.091 nan 4.420 nan 0.000 0.271 12 P C 0.914 178.083 177.300 -0.218 0.000 1.216 12 P CA -0.332 62.662 63.100 -0.176 0.000 0.776 12 P CB 0.673 32.290 31.700 -0.137 0.000 0.881 13 L N 2.735 123.845 121.223 -0.189 0.000 2.351 13 L HA -0.183 4.157 4.340 0.000 0.000 0.220 13 L C 2.480 179.229 176.870 -0.202 0.000 1.127 13 L CA 2.097 56.803 54.840 -0.224 0.000 0.786 13 L CB -1.568 40.406 42.059 -0.141 0.000 0.914 13 L HN 0.496 nan 8.230 nan 0.000 0.443 14 S N -1.934 113.673 115.700 -0.155 0.000 2.489 14 S HA -0.092 4.378 4.470 0.000 0.000 0.228 14 S C 1.669 176.196 174.600 -0.122 0.000 0.995 14 S CA 0.393 58.521 58.200 -0.120 0.000 0.934 14 S CB -0.255 62.889 63.200 -0.092 0.000 0.771 14 S HN 0.440 nan 8.310 nan 0.000 0.522 15 K N 1.012 121.317 120.400 -0.159 0.000 2.417 15 K HA 0.270 4.590 4.320 0.000 0.000 0.196 15 K C -0.751 175.776 176.600 -0.121 0.000 1.023 15 K CA 0.011 56.217 56.287 -0.134 0.000 1.122 15 K CB 0.631 33.029 32.500 -0.171 0.000 0.850 15 K HN 0.238 nan 8.250 nan 0.000 0.521 16 V N 3.431 123.228 119.914 -0.194 0.000 2.326 16 V HA 0.206 4.326 4.120 0.000 0.000 0.281 16 V C -2.367 173.655 176.094 -0.121 0.000 1.015 16 V CA -2.125 60.068 62.300 -0.178 0.000 0.823 16 V CB 1.051 32.500 31.823 -0.623 0.000 1.009 16 V HN 0.038 nan 8.190 nan 0.000 0.436 17 P HA 0.234 nan 4.420 nan 0.000 0.271 17 P C -0.786 176.441 177.300 -0.122 0.000 1.233 17 P CA -0.387 62.651 63.100 -0.102 0.000 0.789 17 P CB 0.677 32.303 31.700 -0.122 0.000 0.951 18 L N 1.489 122.649 121.223 -0.105 0.000 2.322 18 L HA 0.411 4.751 4.340 0.000 0.000 0.281 18 L C -0.326 176.498 176.870 -0.076 0.000 1.014 18 L CA -0.898 53.878 54.840 -0.107 0.000 0.815 18 L CB 1.462 43.461 42.059 -0.099 0.000 1.247 18 L HN 0.174 nan 8.230 nan 0.000 0.421 19 Q N 3.546 123.306 119.800 -0.067 0.000 2.244 19 Q HA 0.132 4.472 4.340 0.000 0.000 0.278 19 Q C -0.733 175.308 176.000 0.068 0.000 1.093 19 Q CA 0.406 56.214 55.803 0.008 0.000 0.916 19 Q CB 0.404 29.182 28.738 0.067 0.000 1.159 19 Q HN 0.560 nan 8.270 nan 0.000 0.384 20 Q N 3.334 123.169 119.800 0.059 0.000 2.421 20 Q HA 0.068 4.408 4.340 0.000 0.000 0.255 20 Q C -0.067 176.011 176.000 0.131 0.000 1.013 20 Q CA 0.325 56.171 55.803 0.072 0.000 0.895 20 Q CB 0.464 29.229 28.738 0.045 0.000 1.271 20 Q HN 0.869 nan 8.270 nan 0.000 0.460 21 N N 0.770 119.542 118.700 0.120 0.000 2.725 21 N HA -0.255 4.485 4.740 0.000 0.000 0.251 21 N C -0.540 175.100 175.510 0.216 0.000 1.031 21 N CA 0.513 53.643 53.050 0.133 0.000 0.720 21 N CB -1.734 36.814 38.487 0.102 0.000 0.930 21 N HN 0.522 nan 8.380 nan 0.000 0.543 22 F N 1.389 121.397 119.950 0.096 0.000 2.608 22 F HA -0.027 4.500 4.527 0.000 0.000 0.380 22 F C 0.850 176.753 175.800 0.170 0.000 1.083 22 F CA 0.337 58.438 58.000 0.168 0.000 1.266 22 F CB 0.562 39.616 39.000 0.090 0.000 1.076 22 F HN 0.016 nan 8.300 nan 0.000 0.574 23 Q N 6.110 125.556 119.800 -0.591 0.000 2.466 23 Q HA 0.079 4.419 4.340 0.000 0.000 0.242 23 Q C 0.699 176.275 176.000 -0.708 0.000 1.046 23 Q CA -0.369 55.096 55.803 -0.562 0.000 0.841 23 Q CB 1.115 29.476 28.738 -0.627 0.000 1.193 23 Q HN 0.812 nan 8.270 nan 0.000 0.508 24 D N 2.312 122.528 120.400 -0.306 0.000 2.149 24 D HA -0.238 4.402 4.640 0.000 0.000 0.198 24 D C 1.013 177.436 176.300 0.204 0.000 0.990 24 D CA 1.542 55.626 54.000 0.140 0.000 0.839 24 D CB -0.042 40.964 40.800 0.343 0.000 0.948 24 D HN 0.422 nan 8.370 nan 0.000 0.460 25 N N 0.905 119.628 118.700 0.038 0.000 2.166 25 N HA -0.227 4.513 4.740 0.000 0.000 0.186 25 N C 1.680 177.212 175.510 0.038 0.000 1.019 25 N CA 1.279 54.362 53.050 0.056 0.000 0.856 25 N CB -0.886 37.595 38.487 -0.011 0.000 0.993 25 N HN 0.389 nan 8.380 nan 0.000 0.426 26 Q N -1.205 118.531 119.800 -0.107 0.000 2.435 26 Q HA 0.090 4.430 4.340 0.000 0.000 0.207 26 Q C 0.914 177.029 176.000 0.192 0.000 0.956 26 Q CA 0.321 56.044 55.803 -0.134 0.000 0.917 26 Q CB -0.126 28.256 28.738 -0.593 0.000 0.997 26 Q HN 0.432 nan 8.270 nan 0.000 0.497 27 F N 1.129 121.191 119.950 0.187 0.000 2.743 27 F HA 0.065 4.592 4.527 0.000 0.000 0.297 27 F C 0.885 176.880 175.800 0.325 0.000 1.131 27 F CA -0.177 58.084 58.000 0.435 0.000 1.426 27 F CB 0.517 39.786 39.000 0.447 0.000 1.116 27 F HN -0.040 nan 8.300 nan 0.000 0.583 28 Q N 0.503 120.487 119.800 0.307 0.000 2.651 28 Q HA 0.377 4.717 4.340 0.000 0.000 0.224 28 Q C 0.707 176.668 176.000 -0.065 0.000 1.094 28 Q CA 0.806 56.731 55.803 0.203 0.000 1.018 28 Q CB 0.090 28.968 28.738 0.233 0.000 1.292 28 Q HN 0.444 nan 8.270 nan 0.000 0.588 29 G N 0.376 109.145 108.800 -0.050 0.000 2.582 29 G HA2 -0.215 3.745 3.960 0.000 0.000 0.222 29 G HA3 -0.215 3.745 3.960 0.000 0.000 0.222 29 G C -1.221 173.511 174.900 -0.280 0.000 1.311 29 G CA -0.411 44.568 45.100 -0.202 0.000 0.915 29 G HN 0.557 nan 8.290 nan 0.000 0.528 30 K N -0.443 119.711 120.400 -0.410 0.000 2.172 30 K HA 0.549 4.869 4.320 0.000 0.000 0.276 30 K C -1.176 175.038 176.600 -0.643 0.000 1.013 30 K CA -0.721 55.311 56.287 -0.425 0.000 0.913 30 K CB 0.776 33.034 32.500 -0.404 0.000 1.055 30 K HN 0.473 nan 8.250 nan 0.000 0.461 31 W N 3.416 124.420 121.300 -0.494 0.000 2.739 31 W HA 0.310 4.970 4.660 0.000 0.000 0.331 31 W C -0.927 175.301 176.519 -0.485 0.000 1.049 31 W CA -0.767 56.251 57.345 -0.545 0.000 1.234 31 W CB 1.066 29.972 29.460 -0.924 0.000 1.404 31 W HN 0.451 nan 8.180 nan 0.000 0.477 32 Y N 1.494 121.844 120.300 0.084 0.000 2.301 32 Y HA 0.381 4.931 4.550 0.000 0.000 0.325 32 Y C 0.490 176.431 175.900 0.068 0.000 1.203 32 Y CA -0.885 57.228 58.100 0.023 0.000 1.255 32 Y CB 0.809 39.287 38.460 0.030 0.000 1.232 32 Y HN -0.006 nan 8.280 nan 0.000 0.501 33 V N 4.787 124.736 119.914 0.058 0.000 2.299 33 V HA 0.016 4.136 4.120 0.000 0.000 0.255 33 V C 0.799 176.879 176.094 -0.022 0.000 1.100 33 V CA -0.125 62.146 62.300 -0.048 0.000 0.938 33 V CB 0.160 31.633 31.823 -0.583 0.000 1.139 33 V HN 0.843 nan 8.190 nan 0.000 0.490 34 V N 2.551 122.495 119.914 0.051 0.000 3.235 34 V HA 0.480 4.600 4.120 0.000 0.000 0.259 34 V C 0.828 176.952 176.094 0.051 0.000 1.133 34 V CA 1.232 63.577 62.300 0.075 0.000 1.128 34 V CB 0.035 31.933 31.823 0.126 0.000 0.757 34 V HN 0.701 nan 8.190 nan 0.000 0.469 35 G N 0.157 108.828 108.800 -0.215 0.000 2.667 35 G HA2 0.641 4.601 3.960 0.000 0.000 0.298 35 G HA3 0.641 4.601 3.960 0.000 0.000 0.298 35 G C -2.145 172.501 174.900 -0.423 0.000 1.377 35 G CA -0.591 44.195 45.100 -0.523 0.000 0.964 35 G HN 0.356 nan 8.290 nan 0.000 0.493 36 L N 1.137 122.274 121.223 -0.143 0.000 2.470 36 L HA 0.899 5.239 4.340 0.000 0.000 0.268 36 L C -0.423 176.530 176.870 0.138 0.000 0.964 36 L CA -0.538 54.330 54.840 0.047 0.000 0.839 36 L CB 1.806 43.871 42.059 0.010 0.000 1.276 36 L HN 1.135 nan 8.230 nan 0.000 0.403 37 A N 2.751 125.678 122.820 0.178 0.000 2.515 37 A HA 1.034 5.355 4.320 0.000 0.000 0.298 37 A C -0.501 177.025 177.584 -0.098 0.000 1.059 37 A CA 0.065 52.102 52.037 0.000 0.000 0.698 37 A CB 1.790 20.703 19.000 -0.146 0.000 1.289 37 A HN 1.415 nan 8.150 nan 0.000 0.404 38 G N 0.247 108.929 108.800 -0.197 0.000 2.338 38 G HA2 0.416 4.376 3.960 0.000 0.000 0.295 38 G HA3 0.416 4.376 3.960 0.000 0.000 0.295 38 G C -0.121 174.538 174.900 -0.402 0.000 1.461 38 G CA 0.074 44.897 45.100 -0.463 0.000 0.817 38 G HN 1.229 nan 8.290 nan 0.000 0.556 39 N N -0.782 117.516 118.700 -0.670 0.000 2.550 39 N HA 0.202 4.942 4.740 0.000 0.000 0.186 39 N C 1.250 176.776 175.510 0.026 0.000 1.110 39 N CA 1.370 54.224 53.050 -0.327 0.000 0.912 39 N CB 0.319 38.660 38.487 -0.243 0.000 0.968 39 N HN 0.981 nan 8.380 nan 0.000 0.448 40 A N -0.116 122.725 122.820 0.036 0.000 2.589 40 A HA 0.382 4.702 4.320 0.000 0.000 0.283 40 A C -0.178 177.399 177.584 -0.010 0.000 1.187 40 A CA -0.467 51.616 52.037 0.076 0.000 0.957 40 A CB 0.242 19.271 19.000 0.048 0.000 1.175 40 A HN 0.110 nan 8.150 nan 0.000 0.532 41 I N 1.420 121.989 120.570 -0.001 0.000 2.336 41 I HA 0.423 4.593 4.170 0.000 0.000 0.292 41 I C -0.675 175.345 176.117 -0.161 0.000 0.991 41 I CA -0.641 60.620 61.300 -0.066 0.000 1.227 41 I CB 1.277 39.240 38.000 -0.061 0.000 1.366 41 I HN 0.029 nan 8.210 nan 0.000 0.466 42 L N 5.865 126.977 121.223 -0.186 0.000 2.409 42 L HA 0.436 4.777 4.340 0.000 0.000 0.272 42 L C 0.229 177.007 176.870 -0.153 0.000 0.980 42 L CA -0.704 53.974 54.840 -0.269 0.000 0.826 42 L CB 2.102 44.032 42.059 -0.215 0.000 1.268 42 L HN 0.643 nan 8.230 nan 0.000 0.407 43 R N 2.490 122.906 120.500 -0.140 0.000 2.679 43 R HA 0.098 4.438 4.340 0.000 0.000 0.268 43 R C -0.069 176.201 176.300 -0.051 0.000 1.044 43 R CA 0.376 56.438 56.100 -0.065 0.000 1.105 43 R CB 0.600 30.878 30.300 -0.037 0.000 0.989 43 R HN 0.726 nan 8.270 nan 0.000 0.447 44 E N 3.494 123.680 120.200 -0.023 0.000 2.649 44 E HA 0.050 4.400 4.350 0.000 0.000 0.310 44 E C -0.854 175.745 176.600 -0.001 0.000 1.036 44 E CA -0.622 55.767 56.400 -0.019 0.000 0.772 44 E CB 0.754 30.437 29.700 -0.027 0.000 1.513 44 E HN 0.638 nan 8.360 nan 0.000 0.384 45 D N 2.837 123.239 120.400 0.003 0.000 2.263 45 D HA -0.136 4.504 4.640 0.000 0.000 0.208 45 D C 0.950 177.257 176.300 0.011 0.000 0.971 45 D CA 0.989 54.996 54.000 0.012 0.000 0.867 45 D CB 0.400 41.208 40.800 0.013 0.000 0.929 45 D HN 0.309 nan 8.370 nan 0.000 0.492 46 K N 0.365 120.767 120.400 0.005 0.000 1.980 46 K HA -0.033 4.287 4.320 0.000 0.000 0.208 46 K C 0.649 177.253 176.600 0.006 0.000 1.043 46 K CA 0.787 57.076 56.287 0.004 0.000 0.938 46 K CB 0.051 32.551 32.500 -0.000 0.000 0.724 46 K HN -0.098 nan 8.250 nan 0.000 0.438 47 D N 1.208 121.609 120.400 0.002 0.000 2.514 47 D HA 0.149 4.790 4.640 0.000 0.000 0.267 47 D C -2.560 173.745 176.300 0.008 0.000 1.165 47 D CA -2.426 51.576 54.000 0.003 0.000 0.958 47 D CB 0.376 41.172 40.800 -0.006 0.000 0.992 47 D HN 0.011 nan 8.370 nan 0.000 0.506 48 P HA 0.036 nan 4.420 nan 0.000 0.269 48 P C -0.103 177.220 177.300 0.039 0.000 1.209 48 P CA -0.347 62.772 63.100 0.031 0.000 0.776 48 P CB 0.756 32.483 31.700 0.044 0.000 0.876 49 Q N 2.482 122.308 119.800 0.044 0.000 2.274 49 Q HA 0.043 4.383 4.340 0.000 0.000 0.280 49 Q C -0.454 175.601 176.000 0.093 0.000 1.047 49 Q CA 0.833 56.671 55.803 0.059 0.000 0.907 49 Q CB 0.157 28.929 28.738 0.057 0.000 1.171 49 Q HN 0.223 nan 8.270 nan 0.000 0.381 50 K N 3.507 123.974 120.400 0.111 0.000 2.144 50 K HA 0.258 4.578 4.320 0.000 0.000 0.270 50 K C -0.045 176.673 176.600 0.196 0.000 1.005 50 K CA -0.550 55.824 56.287 0.145 0.000 0.932 50 K CB 0.942 33.545 32.500 0.171 0.000 1.021 50 K HN 0.755 nan 8.250 nan 0.000 0.462 51 M N 3.829 123.528 119.600 0.165 0.000 2.249 51 M HA 0.066 4.546 4.480 0.000 0.000 0.340 51 M C -1.032 175.418 176.300 0.251 0.000 1.166 51 M CA 0.424 55.816 55.300 0.153 0.000 1.115 51 M CB 0.244 32.895 32.600 0.085 0.000 1.606 51 M HN 0.606 nan 8.290 nan 0.000 0.448 52 Y N 2.339 122.715 120.300 0.127 0.000 2.698 52 Y HA 0.939 5.489 4.550 0.000 0.000 0.332 52 Y C -1.412 174.578 175.900 0.150 0.000 1.119 52 Y CA -1.206 56.963 58.100 0.115 0.000 1.109 52 Y CB 0.765 39.255 38.460 0.051 0.000 1.308 52 Y HN 0.754 nan 8.280 nan 0.000 0.499 53 A N 0.136 123.071 122.820 0.192 0.000 2.469 53 A HA 0.833 5.153 4.320 0.000 0.000 0.299 53 A C -1.288 176.338 177.584 0.069 0.000 1.098 53 A CA -0.802 51.242 52.037 0.012 0.000 0.737 53 A CB 1.543 20.489 19.000 -0.090 0.000 1.312 53 A HN 0.761 nan 8.150 nan 0.000 0.414 54 T N 1.323 115.855 114.554 -0.036 0.000 2.879 54 T HA 0.563 4.913 4.350 0.000 0.000 0.290 54 T C -0.868 173.801 174.700 -0.051 0.000 0.993 54 T CA 0.031 62.121 62.100 -0.018 0.000 0.975 54 T CB 0.671 69.567 68.868 0.047 0.000 0.981 54 T HN 0.417 nan 8.240 nan 0.000 0.439 55 I N 3.094 123.611 120.570 -0.088 0.000 2.354 55 I HA 0.395 4.566 4.170 0.000 0.000 0.292 55 I C -0.944 175.109 176.117 -0.107 0.000 0.989 55 I CA -0.654 60.616 61.300 -0.050 0.000 1.188 55 I CB 1.077 39.048 38.000 -0.048 0.000 1.342 55 I HN 0.610 nan 8.210 nan 0.000 0.457 56 Y N 4.893 125.128 120.300 -0.109 0.000 2.342 56 Y HA 0.450 5.000 4.550 0.000 0.000 0.338 56 Y C 0.037 175.974 175.900 0.063 0.000 0.965 56 Y CA -0.629 57.399 58.100 -0.121 0.000 1.159 56 Y CB 1.153 39.416 38.460 -0.327 0.000 1.157 56 Y HN 0.454 nan 8.280 nan 0.000 0.486 57 E N 4.449 124.818 120.200 0.282 0.000 2.176 57 E HA 0.290 4.640 4.350 0.000 0.000 0.267 57 E C -0.966 175.871 176.600 0.394 0.000 0.893 57 E CA -0.837 55.734 56.400 0.285 0.000 0.761 57 E CB 2.576 32.358 29.700 0.136 0.000 1.133 57 E HN 0.574 nan 8.360 nan 0.000 0.409 58 L N 3.769 125.199 121.223 0.345 0.000 2.433 58 L HA 0.107 4.447 4.340 0.000 0.000 0.275 58 L C 0.526 177.453 176.870 0.096 0.000 1.128 58 L CA 0.372 55.302 54.840 0.150 0.000 0.875 58 L CB 0.194 42.308 42.059 0.093 0.000 1.171 58 L HN 0.328 nan 8.230 nan 0.000 0.463 59 K N 2.246 122.688 120.400 0.070 0.000 2.117 59 K HA 0.037 4.357 4.320 0.000 0.000 0.240 59 K C 0.695 177.320 176.600 0.042 0.000 1.031 59 K CA -0.552 55.771 56.287 0.060 0.000 0.909 59 K CB 0.727 33.266 32.500 0.065 0.000 1.097 59 K HN 0.358 nan 8.250 nan 0.000 0.492 60 E N 1.283 121.506 120.200 0.038 0.000 2.150 60 E HA -0.170 4.180 4.350 0.000 0.000 0.193 60 E C 0.770 177.388 176.600 0.030 0.000 0.985 60 E CA 1.494 57.913 56.400 0.031 0.000 0.814 60 E CB -0.076 29.640 29.700 0.026 0.000 0.752 60 E HN 0.591 nan 8.360 nan 0.000 0.466 61 D N -0.520 119.901 120.400 0.036 0.000 2.324 61 D HA -0.081 4.559 4.640 0.000 0.000 0.235 61 D C 0.157 176.482 176.300 0.041 0.000 1.095 61 D CA 0.205 54.228 54.000 0.039 0.000 0.871 61 D CB 0.144 40.972 40.800 0.047 0.000 0.906 61 D HN -0.071 nan 8.370 nan 0.000 0.522 62 K N -1.355 119.062 120.400 0.028 0.000 3.512 62 K HA -0.132 4.188 4.320 0.000 0.000 0.309 62 K C -0.078 176.521 176.600 -0.001 0.000 1.350 62 K CA 0.444 56.735 56.287 0.008 0.000 0.960 62 K CB -2.564 29.955 32.500 0.030 0.000 1.290 62 K HN 0.281 nan 8.250 nan 0.000 0.454 63 S N -0.439 115.288 115.700 0.045 0.000 2.632 63 S HA 0.553 5.023 4.470 0.000 0.000 0.267 63 S C -0.057 174.581 174.600 0.063 0.000 1.276 63 S CA -0.470 57.797 58.200 0.112 0.000 0.998 63 S CB 0.582 63.874 63.200 0.154 0.000 0.953 63 S HN 0.185 nan 8.310 nan 0.000 0.547 64 Y N 1.221 121.661 120.300 0.233 0.000 2.360 64 Y HA 0.316 4.866 4.550 0.000 0.000 0.337 64 Y C 0.828 176.746 175.900 0.031 0.000 1.039 64 Y CA -0.565 57.625 58.100 0.151 0.000 1.109 64 Y CB 1.034 39.591 38.460 0.161 0.000 1.201 64 Y HN 0.537 nan 8.280 nan 0.000 0.458 65 N N 2.350 121.164 118.700 0.191 0.000 2.426 65 N HA 0.378 5.118 4.740 0.000 0.000 0.275 65 N C -1.712 173.734 175.510 -0.106 0.000 1.019 65 N CA -0.132 52.942 53.050 0.040 0.000 0.941 65 N CB 1.205 39.721 38.487 0.048 0.000 1.123 65 N HN 0.318 nan 8.380 nan 0.000 0.486 66 V N 2.717 122.461 119.914 -0.283 0.000 2.409 66 V HA 0.383 4.503 4.120 0.000 0.000 0.291 66 V C -0.154 175.764 176.094 -0.294 0.000 1.020 66 V CA -0.560 61.421 62.300 -0.532 0.000 0.848 66 V CB 1.639 32.786 31.823 -1.128 0.000 0.990 66 V HN 0.575 nan 8.190 nan 0.000 0.430 67 T N 3.184 117.613 114.554 -0.208 0.000 2.840 67 T HA 0.480 4.830 4.350 0.000 0.000 0.287 67 T C -0.185 174.528 174.700 0.022 0.000 0.991 67 T CA -0.412 61.676 62.100 -0.021 0.000 0.964 67 T CB 1.553 70.453 68.868 0.053 0.000 0.954 67 T HN 0.571 nan 8.240 nan 0.000 0.438 68 S N 1.777 117.545 115.700 0.113 0.000 2.549 68 S HA 0.752 5.222 4.470 0.000 0.000 0.297 68 S C -0.727 173.984 174.600 0.184 0.000 1.115 68 S CA -0.722 57.566 58.200 0.146 0.000 1.059 68 S CB 1.814 65.068 63.200 0.089 0.000 1.046 68 S HN 0.599 nan 8.310 nan 0.000 0.506 69 V N 4.617 124.611 119.914 0.134 0.000 2.577 69 V HA 0.689 4.809 4.120 0.000 0.000 0.303 69 V C -2.026 174.096 176.094 0.047 0.000 1.042 69 V CA -0.585 61.681 62.300 -0.057 0.000 0.872 69 V CB 1.351 33.064 31.823 -0.183 0.000 0.998 69 V HN 0.675 nan 8.190 nan 0.000 0.423 70 L N 6.218 127.446 121.223 0.007 0.000 2.350 70 L HA 0.611 4.951 4.340 0.000 0.000 0.260 70 L C -0.677 176.271 176.870 0.129 0.000 1.015 70 L CA -0.447 54.453 54.840 0.099 0.000 0.821 70 L CB 1.781 43.849 42.059 0.015 0.000 1.370 70 L HN 0.682 nan 8.230 nan 0.000 0.416 71 F N 2.360 122.315 119.950 0.008 0.000 2.385 71 F HA 0.710 5.237 4.527 0.000 0.000 0.360 71 F C -0.014 175.790 175.800 0.008 0.000 1.122 71 F CA -0.357 57.642 58.000 -0.001 0.000 1.090 71 F CB 0.544 39.555 39.000 0.019 0.000 1.150 71 F HN 0.538 nan 8.300 nan 0.000 0.472 72 R N 5.309 125.591 120.500 -0.363 0.000 2.564 72 R HA 0.324 4.664 4.340 0.000 0.000 0.284 72 R C -0.656 175.422 176.300 -0.370 0.000 1.031 72 R CA -0.707 55.180 56.100 -0.356 0.000 0.904 72 R CB 1.338 31.561 30.300 -0.127 0.000 1.199 72 R HN 0.706 nan 8.270 nan 0.000 0.443 73 K N 2.866 123.050 120.400 -0.360 0.000 3.096 73 K HA -0.269 4.051 4.320 0.000 0.000 0.266 73 K C 0.203 176.670 176.600 -0.223 0.000 1.043 73 K CA 1.474 57.622 56.287 -0.232 0.000 0.758 73 K CB -1.329 31.093 32.500 -0.131 0.000 1.260 73 K HN 1.001 nan 8.250 nan 0.000 0.481 74 K N -1.654 118.507 120.400 -0.398 0.000 3.426 74 K HA -0.315 4.005 4.320 0.000 0.000 0.315 74 K C 0.112 176.818 176.600 0.176 0.000 1.293 74 K CA 2.366 58.608 56.287 -0.076 0.000 0.955 74 K CB -1.956 30.568 32.500 0.040 0.000 1.238 74 K HN 0.539 nan 8.250 nan 0.000 0.441 75 K N -1.643 118.785 120.400 0.046 0.000 2.395 75 K HA 0.693 5.013 4.320 0.000 0.000 0.245 75 K C -0.564 176.146 176.600 0.185 0.000 1.017 75 K CA -0.393 55.982 56.287 0.147 0.000 0.852 75 K CB 2.287 34.821 32.500 0.056 0.000 1.311 75 K HN 0.301 nan 8.250 nan 0.000 0.452 76 c N 1.767 120.455 118.600 0.147 0.000 2.285 76 c HA 0.366 4.936 4.570 0.000 0.000 0.335 76 c C -0.639 173.379 174.090 -0.120 0.000 1.267 76 c CA -0.877 55.451 56.329 -0.002 0.000 1.762 76 c CB -0.356 42.123 42.510 -0.052 0.000 2.365 76 c HN 0.581 nan 8.230 nan 0.000 0.527 77 D N 1.680 121.965 120.400 -0.192 0.000 2.278 77 D HA 0.424 5.064 4.640 0.000 0.000 0.245 77 D C -0.822 175.336 176.300 -0.236 0.000 1.052 77 D CA -0.052 53.865 54.000 -0.138 0.000 0.834 77 D CB 0.905 41.692 40.800 -0.022 0.000 1.194 77 D HN 0.474 nan 8.370 nan 0.000 0.481 78 Y N 0.600 120.882 120.300 -0.031 0.000 2.360 78 Y HA 0.490 5.040 4.550 0.000 0.000 0.337 78 Y C -0.442 175.416 175.900 -0.069 0.000 1.039 78 Y CA -0.823 57.302 58.100 0.041 0.000 1.109 78 Y CB 1.352 39.810 38.460 -0.002 0.000 1.201 78 Y HN 0.258 nan 8.280 nan 0.000 0.458 79 W N 4.627 125.981 121.300 0.089 0.000 2.683 79 W HA 0.714 5.374 4.660 0.000 0.000 0.329 79 W C -1.264 175.269 176.519 0.023 0.000 1.037 79 W CA -0.662 56.702 57.345 0.032 0.000 1.232 79 W CB 1.167 30.620 29.460 -0.011 0.000 1.390 79 W HN 0.217 nan 8.180 nan 0.000 0.465 80 I N 4.788 125.489 120.570 0.218 0.000 2.433 80 I HA 0.554 4.724 4.170 0.000 0.000 0.292 80 I C 0.047 176.230 176.117 0.110 0.000 1.001 80 I CA -1.058 60.307 61.300 0.108 0.000 1.119 80 I CB 1.236 39.267 38.000 0.051 0.000 1.289 80 I HN 0.251 nan 8.210 nan 0.000 0.438 81 R N 2.819 123.336 120.500 0.028 0.000 2.831 81 R HA 0.649 4.989 4.340 0.000 0.000 0.266 81 R C -1.205 175.091 176.300 -0.007 0.000 1.051 81 R CA -0.996 55.148 56.100 0.073 0.000 0.943 81 R CB 2.034 32.373 30.300 0.066 0.000 1.228 81 R HN 0.426 nan 8.270 nan 0.000 0.467 82 T N 1.376 116.002 114.554 0.119 0.000 2.824 82 T HA 0.577 4.927 4.350 0.000 0.000 0.282 82 T C -0.602 174.341 174.700 0.404 0.000 0.993 82 T CA -0.343 61.857 62.100 0.166 0.000 0.967 82 T CB 0.621 69.590 68.868 0.168 0.000 0.960 82 T HN 0.217 nan 8.240 nan 0.000 0.441 83 F N 2.998 123.054 119.950 0.175 0.000 2.411 83 F HA 0.536 5.063 4.527 0.000 0.000 0.352 83 F C 0.539 176.548 175.800 0.348 0.000 1.123 83 F CA -1.209 56.936 58.000 0.242 0.000 1.044 83 F CB 1.579 40.663 39.000 0.140 0.000 1.135 83 F HN 0.280 nan 8.300 nan 0.000 0.461 84 V N 2.497 122.724 119.914 0.522 0.000 2.435 84 V HA 0.525 4.645 4.120 0.000 0.000 0.290 84 V C -2.773 173.565 176.094 0.407 0.000 1.030 84 V CA -3.064 59.477 62.300 0.401 0.000 0.881 84 V CB 1.250 33.214 31.823 0.235 0.000 0.983 84 V HN 0.442 nan 8.190 nan 0.000 0.445 85 P HA 0.172 nan 4.420 nan 0.000 0.261 85 P C 0.570 177.820 177.300 -0.083 0.000 1.165 85 P CA 1.096 64.184 63.100 -0.019 0.000 0.759 85 P CB 0.424 32.132 31.700 0.013 0.000 0.772 86 G N 1.440 110.091 108.800 -0.250 0.000 2.882 86 G HA2 0.207 4.167 3.960 0.000 0.000 0.164 86 G HA3 0.207 4.167 3.960 0.000 0.000 0.164 86 G C 1.205 176.024 174.900 -0.134 0.000 1.429 86 G CA 0.233 45.244 45.100 -0.148 0.000 1.059 86 G HN 0.442 nan 8.290 nan 0.000 0.581 87 S N -1.114 114.515 115.700 -0.119 0.000 2.436 87 S HA 0.058 4.528 4.470 0.000 0.000 0.228 87 S C 0.856 175.395 174.600 -0.102 0.000 1.014 87 S CA 1.216 59.363 58.200 -0.089 0.000 0.950 87 S CB -0.344 62.816 63.200 -0.067 0.000 0.784 87 S HN 0.785 nan 8.310 nan 0.000 0.504 88 Q N -0.078 119.632 119.800 -0.149 0.000 2.416 88 Q HA 0.596 4.936 4.340 0.000 0.000 0.281 88 Q C -3.441 172.437 176.000 -0.204 0.000 1.067 88 Q CA -2.777 52.945 55.803 -0.134 0.000 0.809 88 Q CB 0.843 29.520 28.738 -0.102 0.000 1.418 88 Q HN -0.052 nan 8.270 nan 0.000 0.411 89 P HA 0.050 nan 4.420 nan 0.000 0.260 89 P C 0.523 177.681 177.300 -0.236 0.000 1.185 89 P CA 1.767 64.817 63.100 -0.084 0.000 0.763 89 P CB 0.208 31.961 31.700 0.089 0.000 0.776 90 G N 1.731 110.153 108.800 -0.631 0.000 2.184 90 G HA2 -0.186 3.774 3.960 0.000 0.000 0.206 90 G HA3 -0.186 3.774 3.960 0.000 0.000 0.206 90 G C -0.052 174.389 174.900 -0.764 0.000 0.995 90 G CA -0.409 44.057 45.100 -1.056 0.000 0.651 90 G HN 0.547 nan 8.290 nan 0.000 0.511 91 E N -0.774 118.922 120.200 -0.841 0.000 2.227 91 E HA 0.770 5.120 4.350 0.000 0.000 0.268 91 E C -1.012 175.033 176.600 -0.925 0.000 0.907 91 E CA -0.801 55.247 56.400 -0.587 0.000 0.786 91 E CB 1.382 30.878 29.700 -0.340 0.000 1.191 91 E HN 0.109 nan 8.360 nan 0.000 0.411 92 F N -0.334 119.542 119.950 -0.123 0.000 2.662 92 F HA 0.407 4.934 4.527 0.000 0.000 0.312 92 F C 0.170 175.932 175.800 -0.063 0.000 1.113 92 F CA -0.718 57.249 58.000 -0.054 0.000 0.951 92 F CB 2.098 41.089 39.000 -0.016 0.000 1.344 92 F HN 0.240 nan 8.300 nan 0.000 0.462 93 T N 0.766 115.443 114.554 0.204 0.000 2.907 93 T HA 0.675 5.025 4.350 0.000 0.000 0.290 93 T C -1.732 173.081 174.700 0.187 0.000 1.066 93 T CA -0.587 61.613 62.100 0.167 0.000 1.012 93 T CB 1.345 70.283 68.868 0.117 0.000 1.184 93 T HN 0.564 nan 8.240 nan 0.000 0.522 94 L N 2.629 123.927 121.223 0.125 0.000 2.290 94 L HA 0.691 5.031 4.340 0.000 0.000 0.284 94 L C 0.702 177.610 176.870 0.064 0.000 1.078 94 L CA 0.111 54.960 54.840 0.015 0.000 0.815 94 L CB 0.438 42.276 42.059 -0.368 0.000 1.162 94 L HN 0.752 nan 8.230 nan 0.000 0.435 95 G N 2.654 111.537 108.800 0.139 0.000 2.432 95 G HA2 0.362 4.322 3.960 0.000 0.000 0.257 95 G HA3 0.362 4.322 3.960 0.000 0.000 0.257 95 G C 0.401 175.393 174.900 0.152 0.000 1.238 95 G CA 0.203 45.388 45.100 0.142 0.000 0.838 95 G HN 1.491 nan 8.290 nan 0.000 0.547 96 N N 0.179 118.968 118.700 0.147 0.000 2.756 96 N HA -0.230 4.510 4.740 0.000 0.000 0.248 96 N C 1.439 177.108 175.510 0.266 0.000 1.062 96 N CA 1.077 54.239 53.050 0.187 0.000 0.696 96 N CB -2.013 36.593 38.487 0.198 0.000 0.946 96 N HN 1.014 nan 8.380 nan 0.000 0.548 97 I N -0.981 119.677 120.570 0.146 0.000 2.264 97 I HA -0.167 4.003 4.170 0.000 0.000 0.248 97 I C 2.912 179.164 176.117 0.224 0.000 1.111 97 I CA 2.863 64.220 61.300 0.095 0.000 1.382 97 I CB -0.288 37.731 38.000 0.032 0.000 1.060 97 I HN 0.822 nan 8.210 nan 0.000 0.418 98 K N 0.245 120.747 120.400 0.170 0.000 2.127 98 K HA -0.262 4.059 4.320 0.000 0.000 0.208 98 K C 2.051 178.749 176.600 0.163 0.000 1.047 98 K CA 2.013 58.385 56.287 0.142 0.000 0.927 98 K CB -1.815 nan 32.500 nan 0.000 0.716 98 K HN 0.684 nan 8.250 nan 0.000 0.450 99 S N -0.808 115.007 115.700 0.191 0.000 2.603 99 S HA 0.077 4.547 4.470 0.000 0.000 0.229 99 S C -0.090 174.504 174.600 -0.009 0.000 0.972 99 S CA -0.150 58.079 58.200 0.048 0.000 0.935 99 S CB -0.575 62.575 63.200 -0.083 0.000 0.769 99 S HN 0.491 nan 8.310 nan 0.000 0.536 100 Y N 1.660 121.982 120.300 0.036 0.000 2.345 100 Y HA 0.526 5.076 4.550 0.000 0.000 0.331 100 Y C -2.679 173.250 175.900 0.048 0.000 0.959 100 Y CA -3.278 54.847 58.100 0.043 0.000 1.204 100 Y CB 0.662 39.150 38.460 0.047 0.000 1.135 100 Y HN 0.077 nan 8.280 nan 0.000 0.477 101 P HA 0.122 nan 4.420 nan 0.000 0.258 101 P C 0.896 178.271 177.300 0.124 0.000 1.187 101 P CA 1.241 64.412 63.100 0.118 0.000 0.767 101 P CB 0.413 32.163 31.700 0.083 0.000 0.770 102 G N 2.213 111.078 108.800 0.107 0.000 2.176 102 G HA2 -0.255 3.705 3.960 0.000 0.000 0.253 102 G HA3 -0.255 3.705 3.960 0.000 0.000 0.253 102 G C -0.252 174.714 174.900 0.111 0.000 0.979 102 G CA -0.243 44.918 45.100 0.101 0.000 0.641 102 G HN 0.578 nan 8.290 nan 0.000 0.530 103 L N 2.291 123.586 121.223 0.120 0.000 2.257 103 L HA 0.723 5.063 4.340 0.000 0.000 0.290 103 L C 1.507 178.431 176.870 0.089 0.000 1.044 103 L CA 0.864 55.768 54.840 0.107 0.000 0.810 103 L CB 1.367 43.472 42.059 0.077 0.000 1.193 103 L HN 0.328 nan 8.230 nan 0.000 0.425 104 T N -0.908 113.700 114.554 0.089 0.000 2.990 104 T HA 0.307 4.657 4.350 0.000 0.000 0.250 104 T C 0.429 175.174 174.700 0.075 0.000 1.041 104 T CA 0.403 62.548 62.100 0.074 0.000 1.010 104 T CB -0.106 68.799 68.868 0.062 0.000 1.003 104 T HN 0.625 nan 8.240 nan 0.000 0.499 105 S N -0.256 115.501 115.700 0.096 0.000 2.547 105 S HA 0.678 5.148 4.470 0.000 0.000 0.270 105 S C -1.957 172.746 174.600 0.172 0.000 1.150 105 S CA -0.966 57.296 58.200 0.104 0.000 0.850 105 S CB 2.115 65.357 63.200 0.069 0.000 1.118 105 S HN 0.345 nan 8.310 nan 0.000 0.461 106 Y N 1.114 121.415 120.300 0.001 0.000 2.390 106 Y HA 0.678 5.228 4.550 0.000 0.000 0.324 106 Y C -2.046 173.843 175.900 -0.018 0.000 1.151 106 Y CA -0.796 57.298 58.100 -0.009 0.000 1.053 106 Y CB 1.496 39.932 38.460 -0.039 0.000 1.277 106 Y HN 1.043 nan 8.280 nan 0.000 0.432 107 L N 6.570 127.684 121.223 -0.183 0.000 2.408 107 L HA 0.916 5.256 4.340 0.000 0.000 0.268 107 L C -1.917 174.814 176.870 -0.231 0.000 0.986 107 L CA -0.670 54.113 54.840 -0.095 0.000 0.820 107 L CB 2.100 44.142 42.059 -0.028 0.000 1.303 107 L HN 0.400 nan 8.230 nan 0.000 0.411 108 V N 4.355 124.172 119.914 -0.161 0.000 2.540 108 V HA 0.669 4.790 4.120 0.000 0.000 0.302 108 V C -0.532 175.485 176.094 -0.128 0.000 1.035 108 V CA -0.614 61.513 62.300 -0.288 0.000 0.873 108 V CB 1.690 33.294 31.823 -0.365 0.000 0.992 108 V HN 0.790 nan 8.190 nan 0.000 0.428 109 R N 3.112 123.522 120.500 -0.150 0.000 2.483 109 R HA 0.611 4.952 4.340 0.000 0.000 0.303 109 R C -1.450 174.748 176.300 -0.171 0.000 0.987 109 R CA -0.404 55.633 56.100 -0.105 0.000 0.881 109 R CB 1.851 32.154 30.300 0.004 0.000 1.177 109 R HN 0.548 nan 8.270 nan 0.000 0.451 110 V N 6.326 126.077 119.914 -0.273 0.000 2.415 110 V HA 0.006 4.126 4.120 0.000 0.000 0.267 110 V C 1.247 177.219 176.094 -0.202 0.000 1.042 110 V CA 0.014 62.130 62.300 -0.307 0.000 1.000 110 V CB 1.041 32.544 31.823 -0.533 0.000 1.015 110 V HN 0.750 nan 8.190 nan 0.000 0.478 111 V N 4.003 123.827 119.914 -0.151 0.000 2.283 111 V HA -0.010 4.110 4.120 0.000 0.000 0.243 111 V C 0.946 176.940 176.094 -0.167 0.000 1.039 111 V CA 1.755 63.954 62.300 -0.168 0.000 1.016 111 V CB 0.009 31.698 31.823 -0.224 0.000 0.650 111 V HN 1.000 nan 8.190 nan 0.000 0.449 112 S N -2.223 113.395 115.700 -0.137 0.000 2.552 112 S HA 0.614 5.085 4.470 0.000 0.000 0.272 112 S C -0.792 173.769 174.600 -0.064 0.000 1.150 112 S CA -0.189 57.959 58.200 -0.087 0.000 0.849 112 S CB 2.431 65.585 63.200 -0.076 0.000 1.113 112 S HN 0.267 nan 8.310 nan 0.000 0.458 113 T N 0.733 115.220 114.554 -0.112 0.000 2.893 113 T HA 0.471 4.821 4.350 0.000 0.000 0.337 113 T C -1.088 173.369 174.700 -0.404 0.000 1.587 113 T CA -0.262 61.697 62.100 -0.235 0.000 1.066 113 T CB 1.184 69.894 68.868 -0.262 0.000 1.414 113 T HN 0.941 nan 8.240 nan 0.000 0.488 114 N N 1.866 120.298 118.700 -0.447 0.000 2.187 114 N HA 0.112 4.852 4.740 0.000 0.000 0.212 114 N C 0.663 176.164 175.510 -0.016 0.000 1.152 114 N CA 0.057 52.966 53.050 -0.235 0.000 0.872 114 N CB -0.472 37.901 38.487 -0.191 0.000 1.025 114 N HN 0.779 nan 8.380 nan 0.000 0.514 115 Y N 0.382 120.786 120.300 0.175 0.000 3.049 115 Y HA -0.369 4.181 4.550 0.000 0.000 0.478 115 Y C 1.209 177.148 175.900 0.065 0.000 1.177 115 Y CA 1.843 60.103 58.100 0.268 0.000 2.663 115 Y CB -1.932 36.609 38.460 0.135 0.000 0.854 115 Y HN 0.570 nan 8.280 nan 0.000 0.525 116 N N 0.501 119.277 118.700 0.128 0.000 2.205 116 N HA 0.064 4.804 4.740 0.000 0.000 0.201 116 N C 1.236 176.724 175.510 -0.036 0.000 1.128 116 N CA 0.730 53.767 53.050 -0.021 0.000 0.867 116 N CB 0.313 38.806 38.487 0.010 0.000 0.996 116 N HN 0.803 nan 8.380 nan 0.000 0.503 117 Q N -0.040 119.776 119.800 0.026 0.000 2.398 117 Q HA 0.078 4.418 4.340 0.000 0.000 0.238 117 Q C -0.452 175.737 176.000 0.314 0.000 0.761 117 Q CA -0.157 55.714 55.803 0.113 0.000 0.960 117 Q CB 0.124 28.951 28.738 0.147 0.000 1.288 117 Q HN 0.505 nan 8.270 nan 0.000 0.503 118 H N -0.538 118.765 119.070 0.389 0.000 3.008 118 H HA 0.910 5.466 4.556 0.000 0.000 0.354 118 H C -1.536 173.874 175.328 0.136 0.000 1.252 118 H CA -0.542 55.704 56.048 0.331 0.000 1.117 118 H CB 1.869 31.729 29.762 0.163 0.000 1.857 118 H HN 0.289 nan 8.280 nan 0.000 0.547 119 A N 1.525 124.390 122.820 0.076 0.000 2.605 119 A HA 0.610 4.930 4.320 0.000 0.000 0.294 119 A C -1.510 176.015 177.584 -0.098 0.000 1.062 119 A CA -0.882 51.090 52.037 -0.108 0.000 0.682 119 A CB 1.626 20.365 19.000 -0.434 0.000 1.278 119 A HN 0.664 nan 8.150 nan 0.000 0.410 120 M N 1.859 121.405 119.600 -0.090 0.000 2.259 120 M HA 0.528 5.008 4.480 0.000 0.000 0.304 120 M C -1.496 174.742 176.300 -0.104 0.000 1.019 120 M CA -0.640 54.607 55.300 -0.089 0.000 0.922 120 M CB 2.059 34.653 32.600 -0.010 0.000 1.600 120 M HN 0.477 nan 8.290 nan 0.000 0.433 121 V N 3.707 123.547 119.914 -0.123 0.000 2.588 121 V HA 0.481 4.601 4.120 0.000 0.000 0.304 121 V C -1.105 174.966 176.094 -0.038 0.000 1.042 121 V CA -0.767 61.434 62.300 -0.164 0.000 0.877 121 V CB 2.131 33.778 31.823 -0.293 0.000 0.996 121 V HN 0.725 nan 8.190 nan 0.000 0.425 122 F N 5.188 124.995 119.950 -0.238 0.000 2.420 122 F HA 0.788 5.315 4.527 0.000 0.000 0.342 122 F C -1.002 174.607 175.800 -0.319 0.000 1.113 122 F CA -0.531 57.433 58.000 -0.060 0.000 1.059 122 F CB 0.869 39.887 39.000 0.030 0.000 1.128 122 F HN 0.374 nan 8.300 nan 0.000 0.475 123 F N 4.831 124.315 119.950 -0.777 0.000 2.551 123 F HA 0.507 5.034 4.527 0.000 0.000 0.316 123 F C -0.556 174.672 175.800 -0.953 0.000 1.089 123 F CA -1.029 56.547 58.000 -0.707 0.000 0.915 123 F CB 2.111 40.849 39.000 -0.436 0.000 1.186 123 F HN 0.322 nan 8.300 nan 0.000 0.456 124 K N 3.451 123.542 120.400 -0.516 0.000 2.482 124 K HA 0.564 4.884 4.320 0.000 0.000 0.251 124 K C -1.618 174.842 176.600 -0.233 0.000 0.936 124 K CA -0.767 55.353 56.287 -0.279 0.000 0.791 124 K CB 2.027 34.473 32.500 -0.090 0.000 1.213 124 K HN 0.811 nan 8.250 nan 0.000 0.428 125 K N 0.558 120.909 120.400 -0.081 0.000 2.509 125 K HA 0.560 4.880 4.320 0.000 0.000 0.266 125 K C -1.445 175.225 176.600 0.116 0.000 0.987 125 K CA -1.068 55.222 56.287 0.004 0.000 0.868 125 K CB 2.107 34.644 32.500 0.062 0.000 1.421 125 K HN 0.155 nan 8.250 nan 0.000 0.444 126 V N 1.240 121.228 119.914 0.123 0.000 2.407 126 V HA 0.430 4.550 4.120 0.000 0.000 0.291 126 V C -1.071 175.114 176.094 0.152 0.000 1.018 126 V CA -0.535 61.832 62.300 0.112 0.000 0.842 126 V CB 1.290 33.149 31.823 0.061 0.000 0.996 126 V HN 0.841 nan 8.190 nan 0.000 0.426 127 S N 4.707 120.533 115.700 0.211 0.000 2.561 127 S HA 0.470 4.940 4.470 0.000 0.000 0.303 127 S C -0.116 174.599 174.600 0.193 0.000 1.110 127 S CA -0.503 57.826 58.200 0.214 0.000 1.034 127 S CB 1.240 64.599 63.200 0.264 0.000 1.010 127 S HN 0.733 nan 8.310 nan 0.000 0.482 128 Q N 3.380 123.260 119.800 0.133 0.000 2.435 128 Q HA -0.223 4.117 4.340 0.000 0.000 0.312 128 Q C 0.241 176.285 176.000 0.072 0.000 1.333 128 Q CA 1.067 56.930 55.803 0.100 0.000 0.883 128 Q CB -2.435 26.371 28.738 0.112 0.000 1.170 128 Q HN 0.973 nan 8.270 nan 0.000 0.443 129 N N -1.890 116.844 118.700 0.058 0.000 2.857 129 N HA -0.223 4.517 4.740 0.000 0.000 0.242 129 N C -0.212 175.289 175.510 -0.016 0.000 0.983 129 N CA 1.750 54.814 53.050 0.024 0.000 0.934 129 N CB -0.555 37.941 38.487 0.016 0.000 1.115 129 N HN 0.551 nan 8.380 nan 0.000 0.593 130 R N 1.292 121.771 120.500 -0.036 0.000 2.428 130 R HA 0.336 4.676 4.340 0.000 0.000 0.294 130 R C 0.227 176.343 176.300 -0.306 0.000 1.000 130 R CA -0.418 55.552 56.100 -0.216 0.000 0.960 130 R CB 1.373 31.476 30.300 -0.329 0.000 1.076 130 R HN 0.150 nan 8.270 nan 0.000 0.475 131 E N 2.786 122.798 120.200 -0.314 0.000 2.081 131 E HA 0.153 4.503 4.350 0.000 0.000 0.281 131 E C -1.244 175.227 176.600 -0.216 0.000 0.986 131 E CA -0.315 55.980 56.400 -0.174 0.000 0.796 131 E CB 0.552 30.209 29.700 -0.072 0.000 1.085 131 E HN 0.380 nan 8.360 nan 0.000 0.398 132 Y N 3.742 124.083 120.300 0.067 0.000 2.420 132 Y HA 0.471 5.022 4.550 0.000 0.000 0.334 132 Y C -0.212 175.757 175.900 0.115 0.000 1.094 132 Y CA -0.935 57.204 58.100 0.065 0.000 1.126 132 Y CB 1.134 39.587 38.460 -0.012 0.000 1.217 132 Y HN 0.412 nan 8.280 nan 0.000 0.462 133 F N 0.269 120.243 119.950 0.040 0.000 2.613 133 F HA 0.847 5.374 4.527 0.000 0.000 0.310 133 F C -1.521 174.220 175.800 -0.099 0.000 1.085 133 F CA -1.529 56.393 58.000 -0.130 0.000 0.945 133 F CB 1.845 40.765 39.000 -0.133 0.000 1.298 133 F HN 0.452 nan 8.300 nan 0.000 0.455 134 K N 1.638 121.941 120.400 -0.161 0.000 2.555 134 K HA 0.826 5.146 4.320 0.000 0.000 0.279 134 K C -2.301 174.372 176.600 0.122 0.000 0.986 134 K CA -0.944 55.265 56.287 -0.130 0.000 0.880 134 K CB 2.534 34.950 32.500 -0.141 0.000 1.474 134 K HN 0.655 nan 8.250 nan 0.000 0.433 135 I N 1.197 121.901 120.570 0.222 0.000 2.498 135 I HA 0.302 4.472 4.170 0.000 0.000 0.290 135 I C -0.578 175.759 176.117 0.368 0.000 1.032 135 I CA -0.358 61.194 61.300 0.421 0.000 1.073 135 I CB 2.251 40.580 38.000 0.547 0.000 1.251 135 I HN 0.786 nan 8.210 nan 0.000 0.426 136 T N 3.422 118.095 114.554 0.199 0.000 2.859 136 T HA 0.719 5.069 4.350 0.000 0.000 0.281 136 T C -0.658 173.802 174.700 -0.400 0.000 1.005 136 T CA -0.741 61.269 62.100 -0.150 0.000 1.025 136 T CB 1.594 70.236 68.868 -0.377 0.000 0.977 136 T HN 0.400 nan 8.240 nan 0.000 0.458 137 L N 3.948 124.780 121.223 -0.652 0.000 2.264 137 L HA 0.502 4.842 4.340 0.000 0.000 0.287 137 L C -1.588 175.150 176.870 -0.220 0.000 1.039 137 L CA -0.765 53.718 54.840 -0.594 0.000 0.829 137 L CB -0.270 41.201 42.059 -0.980 0.000 1.211 137 L HN 0.639 nan 8.230 nan 0.000 0.427 138 Y N 3.256 123.477 120.300 -0.133 0.000 2.323 138 Y HA 0.730 5.280 4.550 0.000 0.000 0.331 138 Y C 0.880 176.901 175.900 0.202 0.000 1.092 138 Y CA -1.032 57.044 58.100 -0.040 0.000 1.150 138 Y CB 1.863 40.087 38.460 -0.393 0.000 1.200 138 Y HN 0.680 nan 8.280 nan 0.000 0.472 139 G N 2.146 111.275 108.800 0.549 0.000 2.542 139 G HA2 0.452 4.412 3.960 0.000 0.000 0.311 139 G HA3 0.452 4.412 3.960 0.000 0.000 0.311 139 G C 0.171 175.368 174.900 0.496 0.000 1.298 139 G CA -0.793 44.611 45.100 0.506 0.000 0.973 139 G HN 0.552 nan 8.290 nan 0.000 0.487 140 R N -0.448 120.223 120.500 0.285 0.000 2.189 140 R HA 0.104 4.444 4.340 0.000 0.000 0.218 140 R C 1.649 178.072 176.300 0.205 0.000 1.074 140 R CA 1.416 57.500 56.100 -0.027 0.000 0.991 140 R CB 0.012 30.197 30.300 -0.191 0.000 0.883 140 R HN 0.694 nan 8.270 nan 0.000 0.457 141 T N -3.771 110.930 114.554 0.244 0.000 2.930 141 T HA 0.329 4.680 4.350 0.000 0.000 0.290 141 T C 0.509 175.228 174.700 0.032 0.000 1.052 141 T CA -0.966 61.229 62.100 0.159 0.000 1.017 141 T CB 1.910 70.809 68.868 0.051 0.000 1.137 141 T HN -0.111 nan 8.240 nan 0.000 0.511 142 K N 0.092 120.297 120.400 -0.325 0.000 2.442 142 K HA 0.075 4.395 4.320 0.000 0.000 0.198 142 K C 0.463 176.999 176.600 -0.106 0.000 1.042 142 K CA 0.782 56.859 56.287 -0.350 0.000 0.958 142 K CB 0.133 32.336 32.500 -0.494 0.000 0.766 142 K HN 0.526 nan 8.250 nan 0.000 0.474 143 E N 0.593 120.764 120.200 -0.049 0.000 2.256 143 E HA 0.420 4.770 4.350 0.000 0.000 0.267 143 E C -0.652 175.970 176.600 0.036 0.000 0.892 143 E CA -0.536 55.860 56.400 -0.007 0.000 0.775 143 E CB 2.328 32.016 29.700 -0.020 0.000 1.207 143 E HN -0.014 nan 8.360 nan 0.000 0.420 144 L N 0.645 121.892 121.223 0.041 0.000 2.376 144 L HA 0.366 4.706 4.340 0.000 0.000 0.258 144 L C 0.383 177.267 176.870 0.023 0.000 1.013 144 L CA -1.060 53.815 54.840 0.059 0.000 0.822 144 L CB 2.317 44.430 42.059 0.091 0.000 1.388 144 L HN 0.610 nan 8.230 nan 0.000 0.413 145 T N -2.348 112.219 114.554 0.021 0.000 2.903 145 T HA -0.006 4.344 4.350 0.000 0.000 0.314 145 T C 1.259 175.949 174.700 -0.016 0.000 1.078 145 T CA 0.001 62.101 62.100 0.000 0.000 1.114 145 T CB 0.988 69.857 68.868 0.002 0.000 0.987 145 T HN 0.779 nan 8.240 nan 0.000 0.548 146 S N 0.276 115.958 115.700 -0.029 0.000 2.419 146 S HA -0.196 4.274 4.470 0.000 0.000 0.235 146 S C 1.757 176.346 174.600 -0.017 0.000 1.019 146 S CA 1.151 59.323 58.200 -0.046 0.000 0.982 146 S CB -0.663 62.509 63.200 -0.046 0.000 0.789 146 S HN 0.888 nan 8.310 nan 0.000 0.490 147 E N 1.099 121.294 120.200 -0.008 0.000 2.072 147 E HA -0.055 4.295 4.350 0.000 0.000 0.191 147 E C 1.986 178.590 176.600 0.007 0.000 0.985 147 E CA 1.030 57.430 56.400 -0.001 0.000 0.801 147 E CB -0.203 29.492 29.700 -0.008 0.000 0.750 147 E HN 0.604 nan 8.360 nan 0.000 0.452 148 L N 0.617 121.834 121.223 -0.010 0.000 2.109 148 L HA -0.142 4.198 4.340 0.000 0.000 0.207 148 L C 2.549 179.484 176.870 0.108 0.000 1.086 148 L CA 1.102 55.933 54.840 -0.015 0.000 0.760 148 L CB -0.208 41.803 42.059 -0.080 0.000 0.910 148 L HN 0.036 nan 8.230 nan 0.000 0.437 149 K N -0.274 120.197 120.400 0.117 0.000 2.026 149 K HA -0.164 4.156 4.320 0.000 0.000 0.208 149 K C 2.042 178.825 176.600 0.305 0.000 1.048 149 K CA 1.170 57.602 56.287 0.242 0.000 0.929 149 K CB -0.126 32.358 32.500 -0.028 0.000 0.713 149 K HN 0.238 nan 8.250 nan 0.000 0.439 150 E N 0.973 121.262 120.200 0.149 0.000 2.077 150 E HA -0.211 4.139 4.350 0.000 0.000 0.193 150 E C 1.793 178.489 176.600 0.160 0.000 0.989 150 E CA 1.181 57.662 56.400 0.136 0.000 0.800 150 E CB -0.463 29.277 29.700 0.068 0.000 0.746 150 E HN 0.292 nan 8.360 nan 0.000 0.452 151 N N 0.462 119.251 118.700 0.148 0.000 2.104 151 N HA -0.175 4.565 4.740 0.000 0.000 0.190 151 N C 1.655 177.314 175.510 0.248 0.000 1.024 151 N CA 1.081 54.219 53.050 0.146 0.000 0.853 151 N CB -0.356 38.184 38.487 0.089 0.000 1.008 151 N HN 0.176 nan 8.380 nan 0.000 0.424 152 F N 0.425 120.468 119.950 0.156 0.000 2.134 152 F HA -0.031 4.496 4.527 0.000 0.000 0.299 152 F C 1.895 177.832 175.800 0.228 0.000 1.097 152 F CA 1.052 59.178 58.000 0.209 0.000 1.264 152 F CB -0.125 38.998 39.000 0.204 0.000 1.001 152 F HN 0.055 nan 8.300 nan 0.000 0.479 153 I N 0.474 121.121 120.570 0.128 0.000 2.226 153 I HA -0.287 3.883 4.170 0.000 0.000 0.245 153 I C 2.523 178.619 176.117 -0.035 0.000 1.100 153 I CA 1.278 62.559 61.300 -0.031 0.000 1.374 153 I CB -0.425 37.663 38.000 0.146 0.000 1.057 153 I HN 0.114 nan 8.210 nan 0.000 0.413 154 R N -0.222 120.314 120.500 0.060 0.000 2.075 154 R HA -0.186 4.154 4.340 0.000 0.000 0.232 154 R C 2.345 178.692 176.300 0.078 0.000 1.126 154 R CA 1.574 57.712 56.100 0.064 0.000 0.963 154 R CB -0.511 29.843 30.300 0.091 0.000 0.858 154 R HN 0.253 nan 8.270 nan 0.000 0.435 155 F N 1.586 121.511 119.950 -0.041 0.000 2.146 155 F HA -0.135 4.392 4.527 0.000 0.000 0.298 155 F C 2.221 177.982 175.800 -0.065 0.000 1.096 155 F CA 1.277 59.257 58.000 -0.034 0.000 1.275 155 F CB -0.290 38.719 39.000 0.015 0.000 1.008 155 F HN -0.153 nan 8.300 nan 0.000 0.480 156 S N 0.353 115.866 115.700 -0.311 0.000 2.356 156 S HA -0.197 4.273 4.470 0.000 0.000 0.223 156 S C 1.969 176.422 174.600 -0.245 0.000 1.032 156 S CA 1.490 59.463 58.200 -0.378 0.000 1.005 156 S CB -0.302 62.599 63.200 -0.499 0.000 0.867 156 S HN 0.369 nan 8.310 nan 0.000 0.449 157 K N 1.279 121.577 120.400 -0.170 0.000 2.097 157 K HA -0.061 4.259 4.320 0.000 0.000 0.206 157 K C 2.431 178.966 176.600 -0.109 0.000 1.049 157 K CA 1.392 57.619 56.287 -0.101 0.000 0.933 157 K CB -0.280 32.187 32.500 -0.055 0.000 0.717 157 K HN 0.433 nan 8.250 nan 0.000 0.442 158 S N 0.785 116.401 115.700 -0.139 0.000 2.500 158 S HA -0.062 4.408 4.470 0.000 0.000 0.239 158 S C 1.458 175.942 174.600 -0.195 0.000 0.989 158 S CA 0.736 58.855 58.200 -0.134 0.000 0.951 158 S CB -0.170 62.980 63.200 -0.083 0.000 0.759 158 S HN 0.238 nan 8.310 nan 0.000 0.523 159 L N 0.493 121.572 121.223 -0.240 0.000 2.700 159 L HA 0.414 4.755 4.340 0.000 0.000 0.234 159 L C 1.664 178.493 176.870 -0.067 0.000 1.156 159 L CA 0.237 54.953 54.840 -0.207 0.000 0.946 159 L CB -0.212 41.714 42.059 -0.222 0.000 1.216 159 L HN 0.561 nan 8.230 nan 0.000 0.493 160 G N 0.442 109.208 108.800 -0.056 0.000 2.176 160 G HA2 -0.243 3.717 3.960 0.000 0.000 0.232 160 G HA3 -0.243 3.717 3.960 0.000 0.000 0.232 160 G C 0.112 175.008 174.900 -0.007 0.000 0.986 160 G CA -0.392 44.696 45.100 -0.020 0.000 0.643 160 G HN 0.201 nan 8.290 nan 0.000 0.522 161 L N 2.782 123.997 121.223 -0.013 0.000 2.305 161 L HA 0.487 4.827 4.340 0.000 0.000 0.281 161 L C -1.262 175.584 176.870 -0.040 0.000 1.085 161 L CA -2.006 52.796 54.840 -0.062 0.000 0.813 161 L CB 1.275 43.283 42.059 -0.085 0.000 1.157 161 L HN 0.031 nan 8.230 nan 0.000 0.436 162 P HA 0.174 nan 4.420 nan 0.000 0.281 162 P C 0.133 177.471 177.300 0.063 0.000 1.281 162 P CA -0.558 62.564 63.100 0.037 0.000 0.811 162 P CB 1.341 33.081 31.700 0.067 0.000 1.154 163 E N 0.475 120.703 120.200 0.047 0.000 2.097 163 E HA -0.227 4.123 4.350 0.000 0.000 0.196 163 E C 1.589 178.214 176.600 0.041 0.000 1.000 163 E CA 1.718 58.145 56.400 0.046 0.000 0.804 163 E CB -0.314 29.415 29.700 0.049 0.000 0.740 163 E HN 0.475 nan 8.360 nan 0.000 0.454 164 N N -0.331 118.392 118.700 0.039 0.000 2.571 164 N HA -0.163 4.577 4.740 0.000 0.000 0.189 164 N C 0.430 175.848 175.510 -0.153 0.000 1.154 164 N CA 0.906 53.936 53.050 -0.033 0.000 0.907 164 N CB -0.107 38.352 38.487 -0.047 0.000 0.977 164 N HN 0.326 nan 8.380 nan 0.000 0.449 165 H N -0.194 118.846 119.070 -0.050 0.000 2.505 165 H HA 0.384 4.940 4.556 0.000 0.000 0.286 165 H C -0.264 175.000 175.328 -0.108 0.000 1.072 165 H CA -0.180 55.818 56.048 -0.083 0.000 1.141 165 H CB 0.836 30.534 29.762 -0.105 0.000 1.550 165 H HN 0.179 nan 8.280 nan 0.000 0.547 166 I N 1.823 122.376 120.570 -0.028 0.000 2.478 166 I HA 0.200 4.370 4.170 0.000 0.000 0.287 166 I C -0.202 175.854 176.117 -0.100 0.000 1.042 166 I CA -0.992 60.252 61.300 -0.092 0.000 1.067 166 I CB 2.232 40.156 38.000 -0.126 0.000 1.233 166 I HN -0.190 nan 8.210 nan 0.000 0.431 167 V N 2.426 122.241 119.914 -0.165 0.000 3.074 167 V HA 0.648 4.768 4.120 0.000 0.000 0.314 167 V C -1.338 174.539 176.094 -0.360 0.000 1.117 167 V CA -0.737 61.486 62.300 -0.128 0.000 1.014 167 V CB 2.360 34.164 31.823 -0.032 0.000 1.057 167 V HN 0.476 nan 8.190 nan 0.000 0.438 168 F N 1.904 121.913 119.950 0.098 0.000 2.430 168 F HA 0.651 5.178 4.527 0.000 0.000 0.362 168 F C -2.325 173.508 175.800 0.055 0.000 1.103 168 F CA -1.968 56.078 58.000 0.077 0.000 1.045 168 F CB 1.642 40.686 39.000 0.074 0.000 1.276 168 F HN 0.358 nan 8.300 nan 0.000 0.444 169 P HA 0.025 nan 4.420 nan 0.000 0.266 169 P C -0.447 176.925 177.300 0.120 0.000 1.195 169 P CA -0.116 63.055 63.100 0.119 0.000 0.768 169 P CB 0.686 32.448 31.700 0.103 0.000 0.838 170 V N 6.192 126.168 119.914 0.103 0.000 2.470 170 V HA 0.109 4.229 4.120 0.000 0.000 0.276 170 V C -1.854 174.275 176.094 0.058 0.000 1.040 170 V CA -1.338 61.009 62.300 0.078 0.000 1.008 170 V CB 0.221 32.087 31.823 0.072 0.000 0.990 170 V HN 0.575 nan 8.190 nan 0.000 0.477 171 P HA 0.184 nan 4.420 nan 0.000 0.265 171 P C -0.319 176.979 177.300 -0.003 0.000 1.187 171 P CA 0.460 63.548 63.100 -0.020 0.000 0.766 171 P CB 0.363 32.026 31.700 -0.062 0.000 0.820 172 I N -1.238 119.327 120.570 -0.007 0.000 3.279 172 I HA 0.514 4.684 4.170 0.000 0.000 0.315 172 I C -0.250 175.841 176.117 -0.043 0.000 1.187 172 I CA -0.793 60.504 61.300 -0.005 0.000 0.953 172 I CB 2.406 40.432 38.000 0.045 0.000 1.279 172 I HN 0.014 nan 8.210 nan 0.000 0.465 173 D N 0.155 120.507 120.400 -0.079 0.000 2.422 173 D HA 0.080 4.720 4.640 0.000 0.000 0.218 173 D C 0.125 176.349 176.300 -0.126 0.000 1.047 173 D CA 0.609 54.558 54.000 -0.084 0.000 0.885 173 D CB 0.312 41.063 40.800 -0.082 0.000 1.035 173 D HN 0.533 nan 8.370 nan 0.000 0.502 174 Q N -0.130 119.507 119.800 -0.273 0.000 2.349 174 Q HA 0.083 4.423 4.340 0.000 0.000 0.287 174 Q C 1.080 176.955 176.000 -0.208 0.000 1.044 174 Q CA 0.232 55.781 55.803 -0.424 0.000 0.918 174 Q CB 0.620 28.631 28.738 -1.211 0.000 1.242 174 Q HN 0.188 nan 8.270 nan 0.000 0.405 175 c N 0.039 118.571 118.600 -0.113 0.000 5.883 175 c HA -0.289 4.281 4.570 0.000 0.000 0.328 175 c C 1.611 175.729 174.090 0.046 0.000 2.430 175 c CA 1.205 57.532 56.329 -0.003 0.000 2.194 175 c CB -2.379 40.140 42.510 0.016 0.000 3.232 175 c HN 0.997 nan 8.230 nan 0.000 0.263 176 I N -1.104 119.509 120.570 0.073 0.000 3.793 176 I HA 0.285 4.455 4.170 0.000 0.000 0.315 176 I C 0.461 176.689 176.117 0.184 0.000 1.275 176 I CA 0.424 61.809 61.300 0.142 0.000 1.214 176 I CB -0.260 37.882 38.000 0.237 0.000 1.018 176 I HN 0.271 nan 8.210 nan 0.000 0.439 177 D N 0.000 120.476 120.400 0.127 0.000 6.856 177 D HA 0.000 4.640 4.640 0.000 0.000 0.175 177 D CA 0.000 54.074 54.000 0.123 0.000 0.868 177 D CB 0.000 40.844 40.800 0.073 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683