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 3k3l_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 QcIDG 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 0.000 174.710 174.700 0.017 0.000 1.109 4 T CA 0.000 62.107 62.100 0.012 0.000 1.349 4 T CB 0.000 68.873 68.868 0.009 0.000 0.612 5 S N 1.681 117.388 115.700 0.011 0.000 2.592 5 S HA 0.557 5.027 4.470 0.000 0.000 0.275 5 S C -2.225 172.373 174.600 -0.003 0.000 1.169 5 S CA -0.681 57.528 58.200 0.015 0.000 0.958 5 S CB 0.943 64.159 63.200 0.027 0.000 1.095 5 S HN 0.570 nan 8.310 nan 0.000 0.471 6 D N 3.391 123.794 120.400 0.005 0.000 2.303 6 D HA 0.570 5.210 4.640 0.000 0.000 0.236 6 D C -0.628 175.668 176.300 -0.008 0.000 1.068 6 D CA -0.045 53.951 54.000 -0.006 0.000 0.830 6 D CB 1.258 42.060 40.800 0.003 0.000 1.109 6 D HN 0.437 nan 8.370 nan 0.000 0.496 7 L N 2.211 123.414 121.223 -0.034 0.000 2.386 7 L HA 0.512 4.852 4.340 0.000 0.000 0.271 7 L C 0.135 176.987 176.870 -0.030 0.000 0.993 7 L CA -1.074 53.742 54.840 -0.040 0.000 0.819 7 L CB 1.998 43.997 42.059 -0.100 0.000 1.294 7 L HN 0.191 nan 8.230 nan 0.000 0.414 8 I N 3.664 124.214 120.570 -0.033 0.000 2.683 8 I HA 0.050 4.220 4.170 0.000 0.000 0.286 8 I C -1.894 174.277 176.117 0.090 0.000 1.175 8 I CA -1.266 60.033 61.300 -0.001 0.000 1.429 8 I CB 0.401 38.377 38.000 -0.039 0.000 1.371 8 I HN 0.287 nan 8.210 nan 0.000 0.569 9 P HA 0.100 nan 4.420 nan 0.000 0.271 9 P C -0.669 176.585 177.300 -0.076 0.000 1.218 9 P CA -0.363 62.730 63.100 -0.012 0.000 0.780 9 P CB 0.597 32.263 31.700 -0.057 0.000 0.901 10 A N 4.745 127.486 122.820 -0.133 0.000 2.462 10 A HA 0.366 4.686 4.320 0.000 0.000 0.243 10 A C -1.823 175.481 177.584 -0.467 0.000 1.076 10 A CA -0.833 50.924 52.037 -0.466 0.000 0.773 10 A CB -1.144 17.762 19.000 -0.157 0.000 1.010 10 A HN 0.440 nan 8.150 nan 0.000 0.493 11 P HA 0.287 nan 4.420 nan 0.000 0.274 11 P C -2.703 174.422 177.300 -0.292 0.000 1.231 11 P CA -1.299 61.548 63.100 -0.421 0.000 0.790 11 P CB -0.059 31.351 31.700 -0.483 0.000 0.951 12 P HA 0.073 nan 4.420 nan 0.000 0.271 12 P C 0.984 178.150 177.300 -0.224 0.000 1.216 12 P CA -0.281 62.711 63.100 -0.180 0.000 0.776 12 P CB 0.560 32.175 31.700 -0.141 0.000 0.881 13 L N 2.458 123.564 121.223 -0.197 0.000 2.263 13 L HA -0.198 4.142 4.340 0.000 0.000 0.216 13 L C 2.442 179.189 176.870 -0.204 0.000 1.111 13 L CA 1.839 56.541 54.840 -0.230 0.000 0.773 13 L CB -1.604 40.363 42.059 -0.153 0.000 0.906 13 L HN 0.361 nan 8.230 nan 0.000 0.439 14 S N -0.837 114.770 115.700 -0.156 0.000 2.400 14 S HA -0.194 4.276 4.470 0.000 0.000 0.232 14 S C 1.716 176.242 174.600 -0.124 0.000 1.025 14 S CA 1.182 59.309 58.200 -0.122 0.000 0.993 14 S CB -0.221 62.920 63.200 -0.098 0.000 0.808 14 S HN 0.493 nan 8.310 nan 0.000 0.478 15 K N 0.902 121.203 120.400 -0.164 0.000 2.404 15 K HA 0.179 4.499 4.320 0.000 0.000 0.194 15 K C -0.641 175.881 176.600 -0.130 0.000 1.023 15 K CA 0.122 56.322 56.287 -0.145 0.000 1.094 15 K CB 0.549 32.938 32.500 -0.185 0.000 0.841 15 K HN 0.122 nan 8.250 nan 0.000 0.523 16 V N 3.514 123.308 119.914 -0.201 0.000 2.304 16 V HA 0.204 4.324 4.120 0.000 0.000 0.278 16 V C -2.375 173.648 176.094 -0.118 0.000 1.018 16 V CA -2.159 60.034 62.300 -0.178 0.000 0.814 16 V CB 0.785 32.216 31.823 -0.653 0.000 1.021 16 V HN 0.009 nan 8.190 nan 0.000 0.440 17 P HA 0.188 nan 4.420 nan 0.000 0.270 17 P C -0.699 176.527 177.300 -0.123 0.000 1.223 17 P CA -0.304 62.740 63.100 -0.093 0.000 0.785 17 P CB 0.683 32.319 31.700 -0.107 0.000 0.923 18 L N 1.620 122.779 121.223 -0.107 0.000 2.322 18 L HA 0.410 4.750 4.340 0.000 0.000 0.281 18 L C -0.299 176.524 176.870 -0.078 0.000 1.014 18 L CA -0.895 53.877 54.840 -0.113 0.000 0.815 18 L CB 1.513 43.507 42.059 -0.109 0.000 1.247 18 L HN 0.167 nan 8.230 nan 0.000 0.421 19 Q N 3.133 122.890 119.800 -0.072 0.000 2.255 19 Q HA 0.364 4.704 4.340 0.000 0.000 0.280 19 Q C -0.331 175.710 176.000 0.068 0.000 1.068 19 Q CA 0.897 56.703 55.803 0.005 0.000 0.911 19 Q CB 0.725 29.494 28.738 0.051 0.000 1.157 19 Q HN 0.779 nan 8.270 nan 0.000 0.380 20 Q N 3.763 123.603 119.800 0.067 0.000 2.364 20 Q HA 0.238 4.578 4.340 0.000 0.000 0.267 20 Q C 0.080 176.165 176.000 0.142 0.000 0.999 20 Q CA 0.342 56.192 55.803 0.080 0.000 0.886 20 Q CB 0.008 28.779 28.738 0.055 0.000 1.243 20 Q HN 0.905 nan 8.270 nan 0.000 0.415 21 N N 0.012 118.791 118.700 0.132 0.000 2.727 21 N HA -0.167 4.573 4.740 0.000 0.000 0.251 21 N C -0.843 174.797 175.510 0.216 0.000 1.040 21 N CA 0.834 53.968 53.050 0.140 0.000 0.712 21 N CB -1.561 36.988 38.487 0.104 0.000 0.912 21 N HN 0.769 nan 8.380 nan 0.000 0.545 22 F N 1.726 121.743 119.950 0.111 0.000 2.533 22 F HA 0.014 4.541 4.527 0.000 0.000 0.378 22 F C 0.816 176.727 175.800 0.186 0.000 1.070 22 F CA -0.012 58.102 58.000 0.190 0.000 1.172 22 F CB 0.549 39.611 39.000 0.104 0.000 1.085 22 F HN 0.021 nan 8.300 nan 0.000 0.552 23 Q N 6.258 125.799 119.800 -0.432 0.000 2.441 23 Q HA 0.060 4.400 4.340 0.000 0.000 0.234 23 Q C 0.861 176.472 176.000 -0.648 0.000 1.078 23 Q CA -0.246 55.263 55.803 -0.490 0.000 0.907 23 Q CB 0.615 29.002 28.738 -0.585 0.000 1.269 23 Q HN 0.777 nan 8.270 nan 0.000 0.502 24 D N 2.072 122.255 120.400 -0.362 0.000 2.182 24 D HA -0.237 4.403 4.640 0.000 0.000 0.201 24 D C 1.027 177.467 176.300 0.233 0.000 0.986 24 D CA 1.332 55.392 54.000 0.099 0.000 0.847 24 D CB -0.098 40.930 40.800 0.380 0.000 0.942 24 D HN 0.405 nan 8.370 nan 0.000 0.467 25 N N 1.023 119.762 118.700 0.065 0.000 2.166 25 N HA -0.228 4.512 4.740 0.000 0.000 0.186 25 N C 1.666 177.210 175.510 0.056 0.000 1.019 25 N CA 1.149 54.244 53.050 0.075 0.000 0.856 25 N CB -0.772 37.717 38.487 0.003 0.000 0.993 25 N HN 0.376 nan 8.380 nan 0.000 0.426 26 Q N -0.997 118.758 119.800 -0.075 0.000 2.369 26 Q HA 0.070 4.410 4.340 0.000 0.000 0.206 26 Q C 1.080 177.221 176.000 0.235 0.000 0.963 26 Q CA 0.430 56.176 55.803 -0.095 0.000 0.894 26 Q CB -0.139 28.264 28.738 -0.558 0.000 0.965 26 Q HN 0.393 nan 8.270 nan 0.000 0.475 27 F N 1.380 121.469 119.950 0.232 0.000 2.710 27 F HA 0.027 4.554 4.527 0.000 0.000 0.298 27 F C 0.846 176.855 175.800 0.348 0.000 1.137 27 F CA -0.023 58.248 58.000 0.452 0.000 1.444 27 F CB 0.474 39.764 39.000 0.483 0.000 1.111 27 F HN -0.034 nan 8.300 nan 0.000 0.580 28 Q N 0.591 120.590 119.800 0.331 0.000 2.479 28 Q HA 0.367 4.707 4.340 0.000 0.000 0.267 28 Q C 0.627 176.609 176.000 -0.030 0.000 1.071 28 Q CA 0.894 56.832 55.803 0.225 0.000 0.935 28 Q CB 0.316 29.185 28.738 0.218 0.000 1.295 28 Q HN 0.456 nan 8.270 nan 0.000 0.476 29 G N 0.823 109.599 108.800 -0.041 0.000 2.549 29 G HA2 -0.211 3.749 3.960 0.000 0.000 0.404 29 G HA3 -0.211 3.749 3.960 0.000 0.000 0.404 29 G C -1.264 173.455 174.900 -0.302 0.000 1.292 29 G CA -0.569 44.413 45.100 -0.196 0.000 0.935 29 G HN 0.565 nan 8.290 nan 0.000 0.512 30 K N -0.523 119.635 120.400 -0.402 0.000 2.276 30 K HA 0.523 4.843 4.320 0.000 0.000 0.283 30 K C -0.891 175.302 176.600 -0.678 0.000 1.044 30 K CA -0.511 55.516 56.287 -0.433 0.000 0.944 30 K CB 0.508 32.762 32.500 -0.411 0.000 1.012 30 K HN 0.452 nan 8.250 nan 0.000 0.472 31 W N 3.713 124.718 121.300 -0.491 0.000 2.702 31 W HA 0.306 4.966 4.660 0.000 0.000 0.331 31 W C -0.922 175.297 176.519 -0.500 0.000 1.049 31 W CA -0.720 56.297 57.345 -0.546 0.000 1.230 31 W CB 1.029 29.927 29.460 -0.937 0.000 1.408 31 W HN 0.440 nan 8.180 nan 0.000 0.492 32 Y N 1.784 122.145 120.300 0.102 0.000 2.313 32 Y HA 0.333 4.884 4.550 0.000 0.000 0.332 32 Y C 0.495 176.445 175.900 0.084 0.000 1.071 32 Y CA -0.884 57.243 58.100 0.045 0.000 1.169 32 Y CB 0.774 39.255 38.460 0.034 0.000 1.192 32 Y HN -0.008 nan 8.280 nan 0.000 0.487 33 V N 5.665 125.620 119.914 0.069 0.000 2.326 33 V HA -0.031 4.089 4.120 0.000 0.000 0.249 33 V C 0.972 177.045 176.094 -0.034 0.000 1.114 33 V CA 0.060 62.328 62.300 -0.054 0.000 1.028 33 V CB -0.474 30.971 31.823 -0.631 0.000 1.170 33 V HN 0.871 nan 8.190 nan 0.000 0.494 34 V N 2.001 121.944 119.914 0.049 0.000 2.951 34 V HA 0.431 4.551 4.120 0.000 0.000 0.255 34 V C 0.924 177.031 176.094 0.021 0.000 1.088 34 V CA 1.109 63.447 62.300 0.063 0.000 1.109 34 V CB -0.155 31.733 31.823 0.109 0.000 0.724 34 V HN 0.688 nan 8.190 nan 0.000 0.471 35 G N 0.068 108.724 108.800 -0.241 0.000 2.701 35 G HA2 0.653 4.613 3.960 0.000 0.000 0.300 35 G HA3 0.653 4.613 3.960 0.000 0.000 0.300 35 G C -1.696 172.954 174.900 -0.416 0.000 1.410 35 G CA -0.589 44.158 45.100 -0.588 0.000 1.014 35 G HN 0.198 nan 8.290 nan 0.000 0.509 36 L N 1.387 122.516 121.223 -0.158 0.000 2.381 36 L HA 0.809 5.149 4.340 0.000 0.000 0.274 36 L C -0.068 176.887 176.870 0.141 0.000 0.988 36 L CA -0.871 54.007 54.840 0.063 0.000 0.824 36 L CB 2.044 44.128 42.059 0.041 0.000 1.263 36 L HN 0.744 nan 8.230 nan 0.000 0.410 37 A N 2.573 125.512 122.820 0.198 0.000 2.515 37 A HA 0.993 5.313 4.320 0.000 0.000 0.298 37 A C -0.540 176.995 177.584 -0.081 0.000 1.059 37 A CA -0.073 51.978 52.037 0.022 0.000 0.698 37 A CB 2.117 21.045 19.000 -0.120 0.000 1.289 37 A HN 0.827 nan 8.150 nan 0.000 0.404 38 G N 0.366 109.059 108.800 -0.178 0.000 2.325 38 G HA2 0.403 4.363 3.960 0.000 0.000 0.297 38 G HA3 0.403 4.363 3.960 0.000 0.000 0.297 38 G C -0.099 174.597 174.900 -0.341 0.000 1.448 38 G CA 0.058 44.877 45.100 -0.467 0.000 0.838 38 G HN 1.186 nan 8.290 nan 0.000 0.579 39 N N -0.633 117.697 118.700 -0.618 0.000 2.459 39 N HA 0.133 4.873 4.740 0.000 0.000 0.181 39 N C 1.565 177.114 175.510 0.066 0.000 1.046 39 N CA 1.628 54.520 53.050 -0.262 0.000 0.904 39 N CB 0.104 38.487 38.487 -0.173 0.000 0.964 39 N HN 0.913 nan 8.380 nan 0.000 0.444 40 A N -0.554 122.313 122.820 0.079 0.000 2.390 40 A HA 0.376 4.696 4.320 0.000 0.000 0.232 40 A C 0.119 177.716 177.584 0.022 0.000 1.233 40 A CA -0.342 51.770 52.037 0.126 0.000 0.907 40 A CB 0.079 19.163 19.000 0.141 0.000 0.967 40 A HN 0.125 nan 8.150 nan 0.000 0.512 41 I N 1.384 121.958 120.570 0.007 0.000 2.342 41 I HA 0.329 4.500 4.170 0.000 0.000 0.291 41 I C -0.455 175.525 176.117 -0.228 0.000 1.010 41 I CA -0.300 60.955 61.300 -0.074 0.000 1.308 41 I CB 1.297 39.264 38.000 -0.054 0.000 1.400 41 I HN 0.034 nan 8.210 nan 0.000 0.488 42 L N 6.063 127.148 121.223 -0.230 0.000 2.385 42 L HA 0.467 4.807 4.340 0.000 0.000 0.273 42 L C 0.182 176.954 176.870 -0.164 0.000 0.990 42 L CA -0.755 53.898 54.840 -0.311 0.000 0.821 42 L CB 1.870 43.773 42.059 -0.260 0.000 1.279 42 L HN 0.601 nan 8.230 nan 0.000 0.412 43 R N 2.195 122.610 120.500 -0.142 0.000 2.489 43 R HA 0.384 4.725 4.340 0.000 0.000 0.287 43 R C -0.274 175.996 176.300 -0.049 0.000 1.053 43 R CA 0.371 56.435 56.100 -0.060 0.000 1.036 43 R CB 0.600 30.884 30.300 -0.027 0.000 0.966 43 R HN 0.827 nan 8.270 nan 0.000 0.432 44 E N 2.093 122.278 120.200 -0.026 0.000 2.432 44 E HA 0.131 4.481 4.350 0.000 0.000 0.272 44 E C -0.568 176.028 176.600 -0.007 0.000 0.937 44 E CA -0.595 55.791 56.400 -0.023 0.000 0.812 44 E CB 1.006 30.686 29.700 -0.033 0.000 1.377 44 E HN 0.716 nan 8.360 nan 0.000 0.399 45 D N 0.713 121.111 120.400 -0.002 0.000 2.349 45 D HA 0.094 4.734 4.640 0.000 0.000 0.224 45 D C 2.308 178.609 176.300 0.002 0.000 1.029 45 D CA 0.996 54.999 54.000 0.006 0.000 0.879 45 D CB 0.591 41.396 40.800 0.010 0.000 0.906 45 D HN 0.730 nan 8.370 nan 0.000 0.528 46 K N 0.806 121.203 120.400 -0.005 0.000 1.967 46 K HA -0.077 4.243 4.320 0.000 0.000 0.212 46 K C 1.177 177.773 176.600 -0.007 0.000 1.044 46 K CA 1.228 57.511 56.287 -0.007 0.000 0.942 46 K CB -0.293 32.199 32.500 -0.013 0.000 0.726 46 K HN 0.204 nan 8.250 nan 0.000 0.440 47 D N 0.762 121.155 120.400 -0.012 0.000 2.458 47 D HA 0.331 4.971 4.640 0.000 0.000 0.258 47 D C -2.717 173.581 176.300 -0.004 0.000 1.134 47 D CA -1.752 52.241 54.000 -0.012 0.000 0.915 47 D CB 1.222 42.006 40.800 -0.027 0.000 1.028 47 D HN 0.115 nan 8.370 nan 0.000 0.508 48 P HA 0.004 nan 4.420 nan 0.000 0.266 48 P C -0.137 177.182 177.300 0.031 0.000 1.195 48 P CA -0.054 63.060 63.100 0.023 0.000 0.768 48 P CB 0.618 32.340 31.700 0.036 0.000 0.838 49 Q N 2.579 122.403 119.800 0.039 0.000 2.311 49 Q HA 0.062 4.402 4.340 0.000 0.000 0.272 49 Q C -0.428 175.625 176.000 0.089 0.000 1.012 49 Q CA 0.070 55.905 55.803 0.055 0.000 0.891 49 Q CB 0.354 29.130 28.738 0.063 0.000 1.201 49 Q HN 0.243 nan 8.270 nan 0.000 0.391 50 K N 3.543 124.005 120.400 0.102 0.000 2.237 50 K HA 0.158 4.478 4.320 0.000 0.000 0.270 50 K C -0.017 176.698 176.600 0.192 0.000 1.015 50 K CA -0.339 56.032 56.287 0.139 0.000 0.949 50 K CB 0.776 33.374 32.500 0.163 0.000 0.976 50 K HN 0.669 nan 8.250 nan 0.000 0.472 51 M N 3.877 123.574 119.600 0.161 0.000 2.245 51 M HA 0.062 4.542 4.480 0.000 0.000 0.344 51 M C -1.011 175.434 176.300 0.242 0.000 1.170 51 M CA 0.237 55.624 55.300 0.145 0.000 1.135 51 M CB 0.227 32.879 32.600 0.085 0.000 1.574 51 M HN 0.576 nan 8.290 nan 0.000 0.452 52 Y N 2.753 123.141 120.300 0.147 0.000 2.633 52 Y HA 0.919 5.469 4.550 0.000 0.000 0.339 52 Y C -1.317 174.687 175.900 0.172 0.000 1.045 52 Y CA -1.338 56.844 58.100 0.137 0.000 1.098 52 Y CB 0.874 39.386 38.460 0.086 0.000 1.296 52 Y HN 0.726 nan 8.280 nan 0.000 0.494 53 A N 0.522 123.480 122.820 0.230 0.000 2.413 53 A HA 0.822 5.143 4.320 0.000 0.000 0.307 53 A C -1.147 176.516 177.584 0.131 0.000 1.087 53 A CA -0.812 51.251 52.037 0.044 0.000 0.750 53 A CB 1.372 20.299 19.000 -0.122 0.000 1.296 53 A HN 0.775 nan 8.150 nan 0.000 0.423 54 T N 1.685 116.265 114.554 0.043 0.000 2.841 54 T HA 0.529 4.879 4.350 0.000 0.000 0.285 54 T C -0.823 173.875 174.700 -0.003 0.000 0.991 54 T CA 0.001 62.142 62.100 0.068 0.000 0.966 54 T CB 0.633 69.616 68.868 0.191 0.000 0.962 54 T HN 0.385 nan 8.240 nan 0.000 0.438 55 I N 3.290 123.822 120.570 -0.062 0.000 2.336 55 I HA 0.343 4.513 4.170 0.000 0.000 0.292 55 I C -0.739 175.310 176.117 -0.113 0.000 0.991 55 I CA -0.541 60.728 61.300 -0.051 0.000 1.227 55 I CB 0.687 38.650 38.000 -0.062 0.000 1.366 55 I HN 0.602 nan 8.210 nan 0.000 0.466 56 Y N 5.119 125.358 120.300 -0.102 0.000 2.353 56 Y HA 0.439 4.989 4.550 0.000 0.000 0.340 56 Y C 0.098 176.027 175.900 0.049 0.000 0.972 56 Y CA -0.687 57.340 58.100 -0.121 0.000 1.157 56 Y CB 0.972 39.252 38.460 -0.300 0.000 1.157 56 Y HN 0.519 nan 8.280 nan 0.000 0.495 57 E N 3.833 124.182 120.200 0.248 0.000 2.216 57 E HA 0.439 4.789 4.350 0.000 0.000 0.260 57 E C -1.315 175.489 176.600 0.340 0.000 0.880 57 E CA -0.762 55.789 56.400 0.252 0.000 0.765 57 E CB 1.679 31.439 29.700 0.099 0.000 1.174 57 E HN 0.550 nan 8.360 nan 0.000 0.417 58 L N 3.203 124.626 121.223 0.333 0.000 2.461 58 L HA 0.193 4.533 4.340 0.000 0.000 0.272 58 L C 0.572 177.493 176.870 0.085 0.000 1.197 58 L CA 0.149 55.078 54.840 0.147 0.000 0.836 58 L CB 0.468 42.578 42.059 0.086 0.000 1.105 58 L HN 0.588 nan 8.230 nan 0.000 0.477 59 K N 1.359 121.786 120.400 0.045 0.000 2.502 59 K HA 0.371 4.691 4.320 0.000 0.000 0.252 59 K C 1.152 177.767 176.600 0.024 0.000 1.043 59 K CA -0.064 56.243 56.287 0.034 0.000 0.999 59 K CB 0.283 32.801 32.500 0.030 0.000 1.343 59 K HN 0.543 nan 8.250 nan 0.000 0.513 60 E N 1.376 121.588 120.200 0.021 0.000 2.077 60 E HA -0.185 4.165 4.350 0.000 0.000 0.193 60 E C 1.208 177.819 176.600 0.019 0.000 0.989 60 E CA 2.010 58.421 56.400 0.018 0.000 0.800 60 E CB -0.907 28.802 29.700 0.015 0.000 0.746 60 E HN 0.736 nan 8.360 nan 0.000 0.452 61 D N -0.546 119.867 120.400 0.023 0.000 2.324 61 D HA -0.035 4.606 4.640 0.000 0.000 0.235 61 D C 0.279 176.597 176.300 0.031 0.000 1.095 61 D CA 0.491 54.508 54.000 0.028 0.000 0.871 61 D CB 0.238 41.058 40.800 0.033 0.000 0.906 61 D HN 0.211 nan 8.370 nan 0.000 0.522 62 K N -0.981 119.429 120.400 0.017 0.000 3.341 62 K HA -0.140 4.180 4.320 0.000 0.000 0.305 62 K C -0.228 176.362 176.600 -0.015 0.000 1.270 62 K CA 0.435 56.722 56.287 -0.002 0.000 0.897 62 K CB -2.602 29.914 32.500 0.026 0.000 1.264 62 K HN 0.267 nan 8.250 nan 0.000 0.468 63 S N -0.295 115.415 115.700 0.018 0.000 2.632 63 S HA 0.498 4.968 4.470 0.000 0.000 0.271 63 S C 0.029 174.631 174.600 0.002 0.000 1.260 63 S CA -0.545 57.693 58.200 0.063 0.000 1.010 63 S CB 0.573 63.842 63.200 0.114 0.000 0.965 63 S HN 0.177 nan 8.310 nan 0.000 0.534 64 Y N 0.722 121.120 120.300 0.163 0.000 2.320 64 Y HA 0.189 4.739 4.550 0.000 0.000 0.334 64 Y C 0.968 176.824 175.900 -0.073 0.000 1.055 64 Y CA -0.470 57.671 58.100 0.068 0.000 1.143 64 Y CB 0.865 39.364 38.460 0.066 0.000 1.193 64 Y HN 0.482 nan 8.280 nan 0.000 0.477 65 N N 2.211 120.966 118.700 0.091 0.000 2.411 65 N HA 0.279 5.019 4.740 0.000 0.000 0.259 65 N C -0.899 174.485 175.510 -0.209 0.000 1.103 65 N CA -0.402 52.607 53.050 -0.069 0.000 0.954 65 N CB 1.059 39.519 38.487 -0.044 0.000 1.085 65 N HN 0.359 nan 8.380 nan 0.000 0.485 66 V N 3.025 122.685 119.914 -0.423 0.000 2.311 66 V HA 0.376 4.496 4.120 0.000 0.000 0.275 66 V C 0.271 176.109 176.094 -0.427 0.000 1.022 66 V CA -0.574 61.332 62.300 -0.656 0.000 0.830 66 V CB 1.302 32.395 31.823 -1.216 0.000 1.012 66 V HN 0.695 nan 8.190 nan 0.000 0.452 67 T N 3.606 117.994 114.554 -0.276 0.000 2.788 67 T HA 0.334 4.684 4.350 0.000 0.000 0.296 67 T C 0.166 174.858 174.700 -0.014 0.000 1.009 67 T CA -0.203 61.829 62.100 -0.113 0.000 0.949 67 T CB 1.130 69.977 68.868 -0.034 0.000 0.946 67 T HN 0.547 nan 8.240 nan 0.000 0.453 68 S N 2.312 118.061 115.700 0.083 0.000 2.480 68 S HA 0.563 5.033 4.470 0.000 0.000 0.286 68 S C -0.305 174.387 174.600 0.152 0.000 1.180 68 S CA -0.638 57.672 58.200 0.184 0.000 1.075 68 S CB 1.322 64.693 63.200 0.285 0.000 0.996 68 S HN 0.585 nan 8.310 nan 0.000 0.487 69 V N 6.331 126.314 119.914 0.115 0.000 2.487 69 V HA 0.819 4.939 4.120 0.000 0.000 0.298 69 V C -1.388 174.715 176.094 0.017 0.000 1.028 69 V CA -0.670 61.596 62.300 -0.057 0.000 0.860 69 V CB 1.074 32.861 31.823 -0.061 0.000 0.991 69 V HN 0.754 nan 8.190 nan 0.000 0.427 70 L N 4.354 125.537 121.223 -0.067 0.000 2.409 70 L HA 0.750 5.090 4.340 0.000 0.000 0.255 70 L C -1.306 175.610 176.870 0.076 0.000 1.027 70 L CA -0.752 54.121 54.840 0.055 0.000 0.834 70 L CB 1.711 43.768 42.059 -0.003 0.000 1.426 70 L HN 0.530 nan 8.230 nan 0.000 0.411 71 F N 1.572 121.501 119.950 -0.035 0.000 2.332 71 F HA 0.819 5.346 4.527 0.000 0.000 0.368 71 F C -0.230 175.549 175.800 -0.036 0.000 1.110 71 F CA -0.230 57.748 58.000 -0.036 0.000 1.087 71 F CB 0.638 39.637 39.000 -0.002 0.000 1.235 71 F HN 0.785 nan 8.300 nan 0.000 0.470 72 R N 1.657 121.944 120.500 -0.354 0.000 2.668 72 R HA 0.586 4.926 4.340 0.000 0.000 0.272 72 R C -0.205 175.893 176.300 -0.335 0.000 1.019 72 R CA -0.798 55.059 56.100 -0.404 0.000 0.894 72 R CB 0.625 30.792 30.300 -0.221 0.000 1.228 72 R HN 0.523 nan 8.270 nan 0.000 0.460 73 K N 0.925 121.138 120.400 -0.312 0.000 3.035 73 K HA -0.231 4.089 4.320 0.000 0.000 0.262 73 K C 0.251 176.754 176.600 -0.162 0.000 1.024 73 K CA 1.438 57.608 56.287 -0.194 0.000 0.748 73 K CB -2.652 29.779 32.500 -0.115 0.000 1.247 73 K HN 1.023 nan 8.250 nan 0.000 0.482 74 K N -2.632 117.599 120.400 -0.282 0.000 3.349 74 K HA -0.262 4.058 4.320 0.000 0.000 0.310 74 K C 0.049 176.777 176.600 0.214 0.000 1.267 74 K CA 2.019 58.298 56.287 -0.012 0.000 0.920 74 K CB -0.733 31.799 32.500 0.053 0.000 1.240 74 K HN 0.652 nan 8.250 nan 0.000 0.453 75 K N -0.320 120.149 120.400 0.115 0.000 2.433 75 K HA 0.469 4.789 4.320 0.000 0.000 0.252 75 K C -0.651 176.071 176.600 0.203 0.000 1.015 75 K CA -0.882 55.509 56.287 0.174 0.000 0.860 75 K CB 2.131 34.679 32.500 0.079 0.000 1.359 75 K HN 0.005 nan 8.250 nan 0.000 0.452 76 c N 1.855 120.534 118.600 0.131 0.000 2.285 76 c HA 0.336 4.906 4.570 0.000 0.000 0.335 76 c C -0.511 173.464 174.090 -0.192 0.000 1.267 76 c CA -0.901 55.402 56.329 -0.044 0.000 1.762 76 c CB -0.495 41.953 42.510 -0.102 0.000 2.365 76 c HN 0.575 nan 8.230 nan 0.000 0.527 77 D N 1.485 121.737 120.400 -0.246 0.000 2.177 77 D HA 0.381 5.021 4.640 0.000 0.000 0.247 77 D C -0.839 175.269 176.300 -0.321 0.000 1.063 77 D CA 0.005 53.906 54.000 -0.165 0.000 0.867 77 D CB 0.752 41.506 40.800 -0.076 0.000 1.168 77 D HN 0.500 nan 8.370 nan 0.000 0.445 78 Y N 1.260 121.617 120.300 0.094 0.000 2.345 78 Y HA 0.217 4.767 4.550 0.000 0.000 0.331 78 Y C -0.258 175.736 175.900 0.156 0.000 0.959 78 Y CA -1.021 57.138 58.100 0.097 0.000 1.204 78 Y CB 1.244 39.731 38.460 0.045 0.000 1.135 78 Y HN 0.385 nan 8.280 nan 0.000 0.477 79 W N 7.587 128.920 121.300 0.054 0.000 2.291 79 W HA 0.649 5.309 4.660 0.000 0.000 0.312 79 W C -1.814 174.709 176.519 0.007 0.000 1.061 79 W CA -0.915 56.437 57.345 0.011 0.000 1.296 79 W CB 0.618 30.052 29.460 -0.043 0.000 1.223 79 W HN 0.456 nan 8.180 nan 0.000 0.421 80 I N 8.634 128.891 120.570 -0.522 0.000 2.404 80 I HA 0.500 4.670 4.170 0.000 0.000 0.293 80 I C 0.245 175.933 176.117 -0.716 0.000 0.992 80 I CA -0.713 60.287 61.300 -0.501 0.000 1.149 80 I CB 1.670 39.509 38.000 -0.268 0.000 1.315 80 I HN 0.377 nan 8.210 nan 0.000 0.446 81 R N 2.907 123.079 120.500 -0.547 0.000 2.752 81 R HA 0.585 4.925 4.340 0.000 0.000 0.271 81 R C -1.690 174.437 176.300 -0.289 0.000 1.026 81 R CA -0.690 55.187 56.100 -0.371 0.000 0.901 81 R CB 1.268 31.350 30.300 -0.363 0.000 1.243 81 R HN 0.419 nan 8.270 nan 0.000 0.463 82 T N 1.540 116.030 114.554 -0.106 0.000 2.797 82 T HA 0.530 4.880 4.350 0.000 0.000 0.279 82 T C -0.585 174.265 174.700 0.250 0.000 0.991 82 T CA -0.327 61.768 62.100 -0.008 0.000 0.979 82 T CB 0.563 69.464 68.868 0.054 0.000 0.943 82 T HN 0.319 nan 8.240 nan 0.000 0.444 83 F N 2.361 122.387 119.950 0.126 0.000 2.361 83 F HA 0.415 4.942 4.527 0.000 0.000 0.364 83 F C 0.299 176.275 175.800 0.294 0.000 1.120 83 F CA -1.163 56.965 58.000 0.215 0.000 1.102 83 F CB 1.118 40.210 39.000 0.154 0.000 1.183 83 F HN 0.148 nan 8.300 nan 0.000 0.476 84 V N 5.345 125.542 119.914 0.473 0.000 2.498 84 V HA 0.184 4.304 4.120 0.000 0.000 0.279 84 V C -2.067 174.274 176.094 0.412 0.000 1.048 84 V CA -2.140 60.373 62.300 0.355 0.000 0.967 84 V CB 1.055 33.012 31.823 0.224 0.000 0.988 84 V HN 0.499 nan 8.190 nan 0.000 0.473 85 P HA 0.121 nan 4.420 nan 0.000 0.264 85 P C 0.390 177.672 177.300 -0.030 0.000 1.183 85 P CA 0.626 63.787 63.100 0.102 0.000 0.763 85 P CB 0.552 32.293 31.700 0.068 0.000 0.807 86 G N 1.158 109.831 108.800 -0.211 0.000 2.695 86 G HA2 0.244 4.204 3.960 0.000 0.000 0.213 86 G HA3 0.244 4.204 3.960 0.000 0.000 0.213 86 G C 1.213 176.035 174.900 -0.129 0.000 1.406 86 G CA 0.086 45.105 45.100 -0.134 0.000 1.049 86 G HN 0.428 nan 8.290 nan 0.000 0.573 87 S N -1.008 114.627 115.700 -0.109 0.000 2.383 87 S HA -0.066 4.404 4.470 0.000 0.000 0.229 87 S C 0.906 175.448 174.600 -0.098 0.000 1.030 87 S CA 1.757 59.907 58.200 -0.084 0.000 1.002 87 S CB -0.499 62.658 63.200 -0.071 0.000 0.829 87 S HN 0.833 nan 8.310 nan 0.000 0.467 88 Q N -0.343 119.368 119.800 -0.147 0.000 2.462 88 Q HA 0.605 4.945 4.340 0.000 0.000 0.285 88 Q C -3.542 172.334 176.000 -0.208 0.000 1.035 88 Q CA -2.786 52.935 55.803 -0.135 0.000 0.799 88 Q CB 0.877 29.551 28.738 -0.107 0.000 1.452 88 Q HN -0.046 nan 8.270 nan 0.000 0.404 89 P HA 0.093 nan 4.420 nan 0.000 0.264 89 P C 0.523 177.662 177.300 -0.269 0.000 1.193 89 P CA 1.702 64.741 63.100 -0.102 0.000 0.763 89 P CB 0.393 32.152 31.700 0.098 0.000 0.810 90 G N 1.394 109.772 108.800 -0.704 0.000 2.175 90 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 90 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 90 G C 0.007 174.413 174.900 -0.823 0.000 0.982 90 G CA -0.153 44.224 45.100 -1.204 0.000 0.641 90 G HN 0.602 nan 8.290 nan 0.000 0.527 91 E N -0.606 119.053 120.200 -0.903 0.000 2.212 91 E HA 0.754 5.104 4.350 0.000 0.000 0.268 91 E C -0.885 175.178 176.600 -0.895 0.000 0.902 91 E CA -0.926 55.106 56.400 -0.613 0.000 0.779 91 E CB 1.131 30.623 29.700 -0.347 0.000 1.172 91 E HN 0.106 nan 8.360 nan 0.000 0.409 92 F N 0.414 120.299 119.950 -0.109 0.000 2.626 92 F HA 0.444 4.971 4.527 0.000 0.000 0.311 92 F C 0.177 175.964 175.800 -0.021 0.000 1.088 92 F CA -0.736 57.248 58.000 -0.025 0.000 0.949 92 F CB 2.302 41.320 39.000 0.030 0.000 1.322 92 F HN 0.261 nan 8.300 nan 0.000 0.461 93 T N 0.962 115.672 114.554 0.260 0.000 2.916 93 T HA 0.645 4.995 4.350 0.000 0.000 0.292 93 T C -1.738 173.125 174.700 0.272 0.000 1.064 93 T CA -0.580 61.655 62.100 0.224 0.000 1.011 93 T CB 1.317 70.279 68.868 0.158 0.000 1.152 93 T HN 0.524 nan 8.240 nan 0.000 0.510 94 L N 2.998 124.367 121.223 0.243 0.000 2.290 94 L HA 0.677 5.017 4.340 0.000 0.000 0.284 94 L C 0.771 177.718 176.870 0.129 0.000 1.078 94 L CA 0.193 55.112 54.840 0.131 0.000 0.815 94 L CB 0.425 42.363 42.059 -0.202 0.000 1.162 94 L HN 0.779 nan 8.230 nan 0.000 0.435 95 G N 2.847 111.742 108.800 0.158 0.000 2.467 95 G HA2 0.200 4.160 3.960 0.000 0.000 0.257 95 G HA3 0.200 4.160 3.960 0.000 0.000 0.257 95 G C 0.215 175.210 174.900 0.159 0.000 1.227 95 G CA -0.223 44.963 45.100 0.143 0.000 0.835 95 G HN 0.935 nan 8.290 nan 0.000 0.556 96 N N 0.008 118.793 118.700 0.141 0.000 2.714 96 N HA -0.200 4.540 4.740 0.000 0.000 0.253 96 N C 1.033 176.700 175.510 0.263 0.000 1.024 96 N CA 0.749 53.889 53.050 0.150 0.000 0.726 96 N CB -1.136 37.410 38.487 0.100 0.000 0.908 96 N HN 0.563 nan 8.380 nan 0.000 0.542 97 I N -0.335 120.370 120.570 0.225 0.000 2.454 97 I HA -0.238 3.932 4.170 0.000 0.000 0.254 97 I C 2.203 178.499 176.117 0.299 0.000 1.156 97 I CA 2.020 63.480 61.300 0.267 0.000 1.433 97 I CB -0.174 37.913 38.000 0.146 0.000 1.082 97 I HN 0.518 nan 8.210 nan 0.000 0.432 98 K N 0.326 120.834 120.400 0.180 0.000 2.280 98 K HA -0.139 4.181 4.320 0.000 0.000 0.202 98 K C 1.920 178.570 176.600 0.084 0.000 1.047 98 K CA 1.502 57.861 56.287 0.121 0.000 0.942 98 K CB -1.374 31.171 32.500 0.075 0.000 0.739 98 K HN 0.688 nan 8.250 nan 0.000 0.457 99 S N -0.825 114.898 115.700 0.038 0.000 2.607 99 S HA 0.065 4.535 4.470 0.000 0.000 0.224 99 S C 0.180 174.616 174.600 -0.274 0.000 0.969 99 S CA -0.142 57.967 58.200 -0.153 0.000 0.927 99 S CB -0.580 62.445 63.200 -0.291 0.000 0.772 99 S HN 0.519 nan 8.310 nan 0.000 0.533 100 Y N 2.551 122.883 120.300 0.052 0.000 2.491 100 Y HA 0.506 5.056 4.550 0.000 0.000 0.334 100 Y C -2.679 173.264 175.900 0.071 0.000 0.969 100 Y CA -2.954 55.193 58.100 0.078 0.000 1.241 100 Y CB 0.474 38.989 38.460 0.091 0.000 1.105 100 Y HN 0.102 nan 8.280 nan 0.000 0.503 101 P HA 0.121 nan 4.420 nan 0.000 0.263 101 P C 0.942 178.318 177.300 0.127 0.000 1.195 101 P CA 1.085 64.253 63.100 0.113 0.000 0.762 101 P CB 0.750 32.494 31.700 0.073 0.000 0.799 102 G N 2.073 110.942 108.800 0.115 0.000 2.217 102 G HA2 -0.242 3.718 3.960 0.000 0.000 0.246 102 G HA3 -0.242 3.718 3.960 0.000 0.000 0.246 102 G C -0.253 174.726 174.900 0.131 0.000 0.990 102 G CA -0.368 44.799 45.100 0.111 0.000 0.627 102 G HN 0.557 nan 8.290 nan 0.000 0.522 103 L N 2.576 123.894 121.223 0.158 0.000 2.281 103 L HA 0.690 5.030 4.340 0.000 0.000 0.285 103 L C 1.641 178.596 176.870 0.142 0.000 1.074 103 L CA 1.217 56.154 54.840 0.163 0.000 0.817 103 L CB 1.413 43.579 42.059 0.179 0.000 1.168 103 L HN 0.386 nan 8.230 nan 0.000 0.434 104 T N -0.787 113.846 114.554 0.132 0.000 2.959 104 T HA 0.300 4.650 4.350 0.000 0.000 0.254 104 T C 0.592 175.360 174.700 0.113 0.000 1.003 104 T CA 0.183 62.349 62.100 0.110 0.000 0.950 104 T CB 0.105 69.026 68.868 0.089 0.000 1.090 104 T HN 0.452 nan 8.240 nan 0.000 0.503 105 S N -0.287 115.496 115.700 0.138 0.000 2.533 105 S HA 0.645 5.115 4.470 0.000 0.000 0.271 105 S C -2.469 172.260 174.600 0.215 0.000 1.143 105 S CA -0.721 57.565 58.200 0.142 0.000 0.891 105 S CB 1.751 65.010 63.200 0.099 0.000 1.105 105 S HN 0.401 nan 8.310 nan 0.000 0.468 106 Y N 3.597 123.927 120.300 0.050 0.000 2.323 106 Y HA 0.615 5.165 4.550 0.000 0.000 0.322 106 Y C -1.774 174.149 175.900 0.038 0.000 1.133 106 Y CA -0.719 57.409 58.100 0.046 0.000 1.093 106 Y CB 1.157 39.628 38.460 0.018 0.000 1.203 106 Y HN 0.686 nan 8.280 nan 0.000 0.427 107 L N 6.623 127.723 121.223 -0.205 0.000 2.362 107 L HA 0.908 5.248 4.340 0.000 0.000 0.271 107 L C -1.766 174.964 176.870 -0.233 0.000 1.002 107 L CA -0.854 53.922 54.840 -0.106 0.000 0.818 107 L CB 1.939 43.984 42.059 -0.023 0.000 1.298 107 L HN 0.368 nan 8.230 nan 0.000 0.420 108 V N 4.801 124.623 119.914 -0.154 0.000 2.656 108 V HA 0.682 4.802 4.120 0.000 0.000 0.307 108 V C -0.574 175.429 176.094 -0.151 0.000 1.051 108 V CA -0.693 61.427 62.300 -0.299 0.000 0.893 108 V CB 1.885 33.463 31.823 -0.407 0.000 0.999 108 V HN 0.791 nan 8.190 nan 0.000 0.426 109 R N 2.683 123.069 120.500 -0.190 0.000 2.510 109 R HA 0.595 4.935 4.340 0.000 0.000 0.294 109 R C -1.532 174.647 176.300 -0.201 0.000 1.056 109 R CA -0.454 55.562 56.100 -0.142 0.000 0.918 109 R CB 2.012 32.281 30.300 -0.051 0.000 1.187 109 R HN 0.549 nan 8.270 nan 0.000 0.437 110 V N 6.257 125.996 119.914 -0.293 0.000 2.381 110 V HA -0.004 4.116 4.120 0.000 0.000 0.257 110 V C 1.396 177.357 176.094 -0.222 0.000 1.057 110 V CA 0.050 62.154 62.300 -0.327 0.000 1.013 110 V CB 0.816 32.305 31.823 -0.557 0.000 1.069 110 V HN 0.739 nan 8.190 nan 0.000 0.484 111 V N 3.835 123.647 119.914 -0.171 0.000 2.295 111 V HA -0.068 4.052 4.120 0.000 0.000 0.246 111 V C 1.002 176.981 176.094 -0.192 0.000 1.049 111 V CA 1.867 64.048 62.300 -0.198 0.000 1.024 111 V CB -0.224 31.416 31.823 -0.306 0.000 0.648 111 V HN 1.003 nan 8.190 nan 0.000 0.447 112 S N -2.381 113.226 115.700 -0.154 0.000 2.552 112 S HA 0.606 5.076 4.470 0.000 0.000 0.272 112 S C -0.781 173.788 174.600 -0.051 0.000 1.150 112 S CA -0.237 57.907 58.200 -0.093 0.000 0.849 112 S CB 2.429 65.574 63.200 -0.090 0.000 1.113 112 S HN 0.256 nan 8.310 nan 0.000 0.458 113 T N 0.609 115.114 114.554 -0.082 0.000 2.886 113 T HA 0.479 4.829 4.350 0.000 0.000 0.330 113 T C -0.865 173.661 174.700 -0.290 0.000 1.488 113 T CA -0.365 61.646 62.100 -0.147 0.000 1.054 113 T CB 1.225 69.984 68.868 -0.181 0.000 1.348 113 T HN 0.872 nan 8.240 nan 0.000 0.489 114 N N 1.995 120.493 118.700 -0.336 0.000 2.230 114 N HA 0.100 4.840 4.740 0.000 0.000 0.202 114 N C 0.622 176.145 175.510 0.022 0.000 1.119 114 N CA 0.078 53.002 53.050 -0.210 0.000 0.851 114 N CB -0.542 37.779 38.487 -0.276 0.000 0.990 114 N HN 0.792 nan 8.380 nan 0.000 0.497 115 Y N -0.232 120.175 120.300 0.179 0.000 3.035 115 Y HA -0.390 4.160 4.550 0.000 0.000 0.474 115 Y C 1.178 177.140 175.900 0.103 0.000 1.222 115 Y CA 1.874 60.132 58.100 0.264 0.000 2.575 115 Y CB -1.974 36.571 38.460 0.142 0.000 0.874 115 Y HN 0.518 nan 8.280 nan 0.000 0.516 116 N N -0.677 118.108 118.700 0.141 0.000 2.220 116 N HA 0.187 4.927 4.740 0.000 0.000 0.195 116 N C 0.983 176.474 175.510 -0.031 0.000 1.123 116 N CA 1.029 54.077 53.050 -0.003 0.000 0.874 116 N CB 0.310 38.805 38.487 0.014 0.000 0.995 116 N HN 0.674 nan 8.380 nan 0.000 0.498 117 Q N -1.185 118.626 119.800 0.019 0.000 2.536 117 Q HA 0.148 4.488 4.340 0.000 0.000 0.212 117 Q C -0.655 175.531 176.000 0.310 0.000 0.743 117 Q CA 0.181 56.045 55.803 0.101 0.000 0.929 117 Q CB 0.662 29.471 28.738 0.119 0.000 1.313 117 Q HN 0.648 nan 8.270 nan 0.000 0.524 118 H N -1.330 117.958 119.070 0.363 0.000 2.946 118 H HA 0.885 5.441 4.556 0.000 0.000 0.365 118 H C -1.341 174.090 175.328 0.172 0.000 1.197 118 H CA -1.007 55.230 56.048 0.315 0.000 1.131 118 H CB 1.998 31.857 29.762 0.163 0.000 1.849 118 H HN 0.146 nan 8.280 nan 0.000 0.555 119 A N 1.513 124.419 122.820 0.144 0.000 2.594 119 A HA 0.560 4.880 4.320 0.000 0.000 0.296 119 A C -1.472 176.076 177.584 -0.060 0.000 1.061 119 A CA -0.856 51.135 52.037 -0.076 0.000 0.689 119 A CB 1.410 20.092 19.000 -0.531 0.000 1.280 119 A HN 0.657 nan 8.150 nan 0.000 0.406 120 M N 1.969 121.530 119.600 -0.066 0.000 2.253 120 M HA 0.543 5.023 4.480 0.000 0.000 0.314 120 M C -1.335 174.892 176.300 -0.121 0.000 1.019 120 M CA -0.692 54.565 55.300 -0.072 0.000 0.932 120 M CB 2.073 34.664 32.600 -0.015 0.000 1.606 120 M HN 0.465 nan 8.290 nan 0.000 0.430 121 V N 3.521 123.340 119.914 -0.158 0.000 2.604 121 V HA 0.489 4.609 4.120 0.000 0.000 0.305 121 V C -1.194 174.842 176.094 -0.097 0.000 1.043 121 V CA -0.747 61.417 62.300 -0.225 0.000 0.888 121 V CB 2.122 33.723 31.823 -0.371 0.000 0.995 121 V HN 0.704 nan 8.190 nan 0.000 0.429 122 F N 5.171 124.944 119.950 -0.294 0.000 2.427 122 F HA 0.782 5.309 4.527 0.000 0.000 0.346 122 F C -1.015 174.558 175.800 -0.378 0.000 1.120 122 F CA -0.661 57.272 58.000 -0.112 0.000 1.033 122 F CB 0.893 39.904 39.000 0.019 0.000 1.126 122 F HN 0.355 nan 8.300 nan 0.000 0.462 123 F N 4.820 124.384 119.950 -0.644 0.000 2.522 123 F HA 0.557 5.084 4.527 0.000 0.000 0.324 123 F C -0.409 174.918 175.800 -0.787 0.000 1.077 123 F CA -0.954 56.699 58.000 -0.579 0.000 0.944 123 F CB 2.074 40.865 39.000 -0.348 0.000 1.175 123 F HN 0.313 nan 8.300 nan 0.000 0.468 124 K N 3.047 123.209 120.400 -0.398 0.000 2.535 124 K HA 0.451 4.771 4.320 0.000 0.000 0.250 124 K C -1.614 174.847 176.600 -0.232 0.000 0.948 124 K CA -0.824 55.335 56.287 -0.214 0.000 0.796 124 K CB 1.878 34.366 32.500 -0.020 0.000 1.216 124 K HN 0.787 nan 8.250 nan 0.000 0.432 125 K N 0.941 121.308 120.400 -0.056 0.000 2.426 125 K HA 0.512 4.832 4.320 0.000 0.000 0.251 125 K C -1.382 175.326 176.600 0.181 0.000 0.941 125 K CA -0.965 55.361 56.287 0.065 0.000 0.808 125 K CB 2.145 34.757 32.500 0.185 0.000 1.265 125 K HN 0.144 nan 8.250 nan 0.000 0.432 126 V N 1.869 121.887 119.914 0.174 0.000 2.334 126 V HA 0.373 4.493 4.120 0.000 0.000 0.281 126 V C -0.836 175.376 176.094 0.196 0.000 1.016 126 V CA -0.545 61.852 62.300 0.161 0.000 0.832 126 V CB 0.950 32.831 31.823 0.097 0.000 0.999 126 V HN 0.854 nan 8.190 nan 0.000 0.439 127 S N 3.902 119.759 115.700 0.262 0.000 2.532 127 S HA 0.544 5.014 4.470 0.000 0.000 0.299 127 S C -0.098 174.632 174.600 0.218 0.000 1.105 127 S CA -0.399 57.944 58.200 0.239 0.000 1.018 127 S CB 1.445 64.790 63.200 0.242 0.000 1.021 127 S HN 0.737 nan 8.310 nan 0.000 0.483 128 Q N 3.047 122.935 119.800 0.147 0.000 2.435 128 Q HA -0.247 4.093 4.340 0.000 0.000 0.286 128 Q C 0.284 176.333 176.000 0.082 0.000 1.229 128 Q CA 1.427 57.295 55.803 0.108 0.000 0.884 128 Q CB -2.369 26.436 28.738 0.111 0.000 1.245 128 Q HN 1.018 nan 8.270 nan 0.000 0.488 129 N N -2.516 116.228 118.700 0.074 0.000 2.857 129 N HA -0.266 4.474 4.740 0.000 0.000 0.242 129 N C -0.746 174.764 175.510 0.001 0.000 0.983 129 N CA 1.355 54.428 53.050 0.039 0.000 0.934 129 N CB -0.419 38.084 38.487 0.026 0.000 1.115 129 N HN 0.422 nan 8.380 nan 0.000 0.593 130 R N 1.394 121.888 120.500 -0.010 0.000 2.265 130 R HA 0.259 4.599 4.340 0.000 0.000 0.319 130 R C -0.209 175.922 176.300 -0.280 0.000 1.006 130 R CA -0.439 55.551 56.100 -0.183 0.000 0.880 130 R CB 1.137 31.279 30.300 -0.263 0.000 1.077 130 R HN 0.224 nan 8.270 nan 0.000 0.454 131 E N 3.574 123.613 120.200 -0.268 0.000 2.105 131 E HA 0.092 4.442 4.350 0.000 0.000 0.285 131 E C -1.165 175.313 176.600 -0.204 0.000 1.055 131 E CA -0.287 56.029 56.400 -0.140 0.000 0.843 131 E CB 0.448 30.118 29.700 -0.050 0.000 1.067 131 E HN 0.388 nan 8.360 nan 0.000 0.398 132 Y N 4.190 124.537 120.300 0.078 0.000 2.387 132 Y HA 0.427 4.977 4.550 0.000 0.000 0.336 132 Y C -0.191 175.774 175.900 0.108 0.000 1.067 132 Y CA -0.912 57.227 58.100 0.065 0.000 1.114 132 Y CB 1.025 39.487 38.460 0.003 0.000 1.208 132 Y HN 0.423 nan 8.280 nan 0.000 0.458 133 F N 0.640 120.616 119.950 0.044 0.000 2.599 133 F HA 0.871 5.398 4.527 0.000 0.000 0.311 133 F C -1.510 174.222 175.800 -0.113 0.000 1.076 133 F CA -1.519 56.396 58.000 -0.141 0.000 0.937 133 F CB 1.910 40.805 39.000 -0.175 0.000 1.282 133 F HN 0.451 nan 8.300 nan 0.000 0.460 134 K N 1.086 121.341 120.400 -0.243 0.000 2.556 134 K HA 0.852 5.172 4.320 0.000 0.000 0.274 134 K C -2.285 174.345 176.600 0.050 0.000 0.966 134 K CA -0.975 55.205 56.287 -0.179 0.000 0.865 134 K CB 2.425 34.857 32.500 -0.112 0.000 1.444 134 K HN 0.637 nan 8.250 nan 0.000 0.433 135 I N 0.827 121.500 120.570 0.172 0.000 2.447 135 I HA 0.390 4.560 4.170 0.000 0.000 0.287 135 I C -0.274 176.088 176.117 0.408 0.000 1.023 135 I CA -0.683 60.839 61.300 0.370 0.000 1.083 135 I CB 1.016 39.284 38.000 0.447 0.000 1.245 135 I HN 0.819 nan 8.210 nan 0.000 0.434 136 T N 3.245 117.961 114.554 0.270 0.000 2.767 136 T HA 0.624 4.974 4.350 0.000 0.000 0.284 136 T C -0.371 174.189 174.700 -0.233 0.000 0.973 136 T CA -0.530 61.562 62.100 -0.013 0.000 0.996 136 T CB 1.400 70.162 68.868 -0.176 0.000 0.927 136 T HN 0.668 nan 8.240 nan 0.000 0.456 137 L N 4.709 125.619 121.223 -0.521 0.000 2.283 137 L HA 0.343 4.683 4.340 0.000 0.000 0.287 137 L C -0.996 175.791 176.870 -0.138 0.000 1.073 137 L CA -0.840 53.672 54.840 -0.547 0.000 0.822 137 L CB 0.002 41.415 42.059 -1.076 0.000 1.186 137 L HN 0.713 nan 8.230 nan 0.000 0.436 138 Y N 3.038 123.277 120.300 -0.101 0.000 2.313 138 Y HA 0.498 5.048 4.550 0.000 0.000 0.332 138 Y C 0.801 176.824 175.900 0.205 0.000 1.071 138 Y CA -1.261 56.826 58.100 -0.022 0.000 1.169 138 Y CB 1.849 40.044 38.460 -0.442 0.000 1.192 138 Y HN 0.534 nan 8.280 nan 0.000 0.487 139 G N 2.887 112.008 108.800 0.534 0.000 2.530 139 G HA2 0.425 4.386 3.960 0.000 0.000 0.316 139 G HA3 0.425 4.386 3.960 0.000 0.000 0.316 139 G C 0.426 175.623 174.900 0.494 0.000 1.298 139 G CA -0.684 44.703 45.100 0.477 0.000 0.948 139 G HN 0.581 nan 8.290 nan 0.000 0.486 140 R N 0.306 120.994 120.500 0.313 0.000 2.090 140 R HA 0.044 4.384 4.340 0.000 0.000 0.228 140 R C 1.962 178.368 176.300 0.178 0.000 1.110 140 R CA 1.680 57.767 56.100 -0.022 0.000 0.973 140 R CB -0.174 30.015 30.300 -0.184 0.000 0.869 140 R HN 0.680 nan 8.270 nan 0.000 0.440 141 T N -2.938 111.732 114.554 0.194 0.000 2.910 141 T HA 0.289 4.639 4.350 0.000 0.000 0.279 141 T C 0.701 175.410 174.700 0.015 0.000 0.989 141 T CA -0.814 61.359 62.100 0.121 0.000 0.968 141 T CB 1.461 70.347 68.868 0.030 0.000 1.135 141 T HN -0.019 nan 8.240 nan 0.000 0.562 142 K N 0.054 120.270 120.400 -0.306 0.000 2.296 142 K HA 0.089 4.409 4.320 0.000 0.000 0.200 142 K C 0.363 176.899 176.600 -0.106 0.000 1.048 142 K CA 0.678 56.752 56.287 -0.354 0.000 0.966 142 K CB 0.162 32.369 32.500 -0.487 0.000 0.754 142 K HN 0.554 nan 8.250 nan 0.000 0.466 143 E N 0.923 121.090 120.200 -0.056 0.000 2.207 143 E HA 0.405 4.755 4.350 0.000 0.000 0.270 143 E C -0.454 176.165 176.600 0.032 0.000 0.927 143 E CA -0.472 55.921 56.400 -0.013 0.000 0.799 143 E CB 2.231 31.916 29.700 -0.025 0.000 1.172 143 E HN -0.000 nan 8.360 nan 0.000 0.404 144 L N 0.423 121.669 121.223 0.038 0.000 2.327 144 L HA 0.413 4.753 4.340 0.000 0.000 0.258 144 L C 0.516 177.400 176.870 0.023 0.000 1.024 144 L CA -1.158 53.717 54.840 0.057 0.000 0.825 144 L CB 2.084 44.196 42.059 0.088 0.000 1.386 144 L HN 0.577 nan 8.230 nan 0.000 0.417 145 T N -2.623 111.947 114.554 0.027 0.000 2.903 145 T HA 0.046 4.396 4.350 0.000 0.000 0.314 145 T C 0.997 175.692 174.700 -0.009 0.000 1.078 145 T CA -0.411 61.693 62.100 0.007 0.000 1.114 145 T CB 0.995 69.871 68.868 0.013 0.000 0.987 145 T HN 0.559 nan 8.240 nan 0.000 0.548 146 S N 1.359 117.046 115.700 -0.021 0.000 2.423 146 S HA -0.004 4.466 4.470 0.000 0.000 0.231 146 S C 2.575 177.169 174.600 -0.009 0.000 1.014 146 S CA 1.175 59.354 58.200 -0.035 0.000 0.965 146 S CB -0.781 62.395 63.200 -0.039 0.000 0.785 146 S HN 0.933 nan 8.310 nan 0.000 0.495 147 E N 1.684 121.884 120.200 -0.000 0.000 2.031 147 E HA -0.045 4.305 4.350 0.000 0.000 0.193 147 E C 1.913 178.523 176.600 0.017 0.000 0.994 147 E CA 1.349 57.754 56.400 0.008 0.000 0.800 147 E CB -1.069 28.631 29.700 0.001 0.000 0.752 147 E HN 0.550 nan 8.360 nan 0.000 0.447 148 L N -0.142 121.079 121.223 -0.004 0.000 2.083 148 L HA -0.168 4.173 4.340 0.000 0.000 0.209 148 L C 2.838 179.770 176.870 0.104 0.000 1.083 148 L CA 1.745 56.577 54.840 -0.013 0.000 0.752 148 L CB -0.186 41.825 42.059 -0.080 0.000 0.899 148 L HN 0.250 nan 8.230 nan 0.000 0.433 149 K N -0.436 120.031 120.400 0.111 0.000 2.057 149 K HA -0.130 4.190 4.320 0.000 0.000 0.206 149 K C 2.169 178.945 176.600 0.294 0.000 1.050 149 K CA 1.336 57.758 56.287 0.225 0.000 0.935 149 K CB -0.080 32.402 32.500 -0.031 0.000 0.715 149 K HN 0.145 nan 8.250 nan 0.000 0.439 150 E N 0.838 121.126 120.200 0.147 0.000 2.150 150 E HA -0.155 4.195 4.350 0.000 0.000 0.193 150 E C 1.664 178.361 176.600 0.161 0.000 0.985 150 E CA 1.183 57.667 56.400 0.139 0.000 0.814 150 E CB -0.454 29.288 29.700 0.069 0.000 0.752 150 E HN 0.383 nan 8.360 nan 0.000 0.466 151 N N -0.404 118.387 118.700 0.152 0.000 2.188 151 N HA -0.089 4.651 4.740 0.000 0.000 0.184 151 N C 1.464 177.116 175.510 0.236 0.000 1.018 151 N CA 1.288 54.426 53.050 0.148 0.000 0.858 151 N CB -0.322 38.216 38.487 0.086 0.000 0.989 151 N HN 0.377 nan 8.380 nan 0.000 0.426 152 F N 0.516 120.562 119.950 0.161 0.000 2.186 152 F HA 0.044 4.571 4.527 0.000 0.000 0.299 152 F C 1.796 177.735 175.800 0.232 0.000 1.090 152 F CA 1.016 59.145 58.000 0.215 0.000 1.307 152 F CB -0.081 39.048 39.000 0.216 0.000 1.019 152 F HN 0.036 nan 8.300 nan 0.000 0.489 153 I N 0.147 120.825 120.570 0.179 0.000 2.226 153 I HA -0.285 3.885 4.170 0.000 0.000 0.245 153 I C 2.670 178.789 176.117 0.004 0.000 1.100 153 I CA 1.271 62.604 61.300 0.055 0.000 1.374 153 I CB -0.568 37.555 38.000 0.204 0.000 1.057 153 I HN 0.088 nan 8.210 nan 0.000 0.413 154 R N 0.370 120.915 120.500 0.076 0.000 2.080 154 R HA -0.242 4.098 4.340 0.000 0.000 0.236 154 R C 2.420 178.762 176.300 0.070 0.000 1.137 154 R CA 2.141 58.284 56.100 0.071 0.000 0.943 154 R CB -0.413 29.947 30.300 0.100 0.000 0.846 154 R HN 0.248 nan 8.270 nan 0.000 0.431 155 F N 0.993 120.907 119.950 -0.060 0.000 2.146 155 F HA -0.119 4.408 4.527 0.000 0.000 0.298 155 F C 2.267 178.006 175.800 -0.102 0.000 1.096 155 F CA 1.527 59.488 58.000 -0.066 0.000 1.275 155 F CB -0.318 38.664 39.000 -0.030 0.000 1.008 155 F HN -0.065 nan 8.300 nan 0.000 0.480 156 S N 0.360 115.883 115.700 -0.294 0.000 2.368 156 S HA -0.203 4.268 4.470 0.000 0.000 0.225 156 S C 1.937 176.399 174.600 -0.231 0.000 1.030 156 S CA 1.508 59.492 58.200 -0.360 0.000 0.999 156 S CB -0.307 62.617 63.200 -0.460 0.000 0.844 156 S HN 0.396 nan 8.310 nan 0.000 0.459 157 K N 1.357 121.660 120.400 -0.161 0.000 2.097 157 K HA -0.043 4.277 4.320 0.000 0.000 0.205 157 K C 2.509 179.039 176.600 -0.117 0.000 1.050 157 K CA 1.377 57.604 56.287 -0.100 0.000 0.938 157 K CB -0.271 32.199 32.500 -0.051 0.000 0.718 157 K HN 0.473 nan 8.250 nan 0.000 0.442 158 S N 1.081 116.688 115.700 -0.155 0.000 2.442 158 S HA -0.086 4.384 4.470 0.000 0.000 0.236 158 S C 1.668 176.134 174.600 -0.223 0.000 1.007 158 S CA 0.859 58.963 58.200 -0.160 0.000 0.965 158 S CB -0.323 62.801 63.200 -0.128 0.000 0.773 158 S HN 0.229 nan 8.310 nan 0.000 0.504 159 L N 0.627 121.673 121.223 -0.294 0.000 2.628 159 L HA 0.390 4.730 4.340 0.000 0.000 0.229 159 L C 1.737 178.539 176.870 -0.114 0.000 1.137 159 L CA 0.310 54.997 54.840 -0.255 0.000 0.909 159 L CB -0.388 41.502 42.059 -0.281 0.000 1.137 159 L HN 0.604 nan 8.230 nan 0.000 0.470 160 G N 0.355 109.106 108.800 -0.081 0.000 2.179 160 G HA2 -0.221 3.739 3.960 0.000 0.000 0.220 160 G HA3 -0.221 3.739 3.960 0.000 0.000 0.220 160 G C 0.066 174.956 174.900 -0.017 0.000 0.990 160 G CA -0.505 44.570 45.100 -0.042 0.000 0.646 160 G HN 0.174 nan 8.290 nan 0.000 0.517 161 L N 2.671 123.887 121.223 -0.012 0.000 2.326 161 L HA 0.468 4.808 4.340 0.000 0.000 0.278 161 L C -1.206 175.643 176.870 -0.034 0.000 1.092 161 L CA -2.036 52.776 54.840 -0.046 0.000 0.810 161 L CB 1.101 43.133 42.059 -0.045 0.000 1.153 161 L HN 0.010 nan 8.230 nan 0.000 0.439 162 P HA 0.110 nan 4.420 nan 0.000 0.277 162 P C 0.162 177.505 177.300 0.071 0.000 1.271 162 P CA -0.457 62.664 63.100 0.034 0.000 0.795 162 P CB 1.205 32.941 31.700 0.059 0.000 1.101 163 E N 1.197 121.436 120.200 0.064 0.000 2.070 163 E HA -0.235 4.115 4.350 0.000 0.000 0.197 163 E C 1.544 178.192 176.600 0.080 0.000 1.004 163 E CA 1.896 58.339 56.400 0.072 0.000 0.805 163 E CB -0.613 29.129 29.700 0.069 0.000 0.744 163 E HN 0.478 nan 8.360 nan 0.000 0.451 164 N N -0.454 118.291 118.700 0.076 0.000 2.571 164 N HA -0.166 4.574 4.740 0.000 0.000 0.189 164 N C 0.535 176.016 175.510 -0.048 0.000 1.154 164 N CA 0.855 53.922 53.050 0.028 0.000 0.907 164 N CB -0.272 38.224 38.487 0.014 0.000 0.977 164 N HN 0.360 nan 8.380 nan 0.000 0.449 165 H N -0.271 118.786 119.070 -0.022 0.000 2.549 165 H HA 0.355 4.911 4.556 0.000 0.000 0.279 165 H C -0.195 175.091 175.328 -0.071 0.000 1.018 165 H CA -0.169 55.848 56.048 -0.052 0.000 1.175 165 H CB 0.966 30.686 29.762 -0.070 0.000 1.485 165 H HN 0.183 nan 8.280 nan 0.000 0.543 166 I N 2.304 122.886 120.570 0.021 0.000 2.382 166 I HA 0.173 4.343 4.170 0.000 0.000 0.285 166 I C -0.197 175.883 176.117 -0.063 0.000 1.007 166 I CA -0.911 60.365 61.300 -0.040 0.000 1.142 166 I CB 1.867 39.843 38.000 -0.041 0.000 1.289 166 I HN -0.207 nan 8.210 nan 0.000 0.453 167 V N 2.509 122.336 119.914 -0.145 0.000 2.769 167 V HA 0.618 4.738 4.120 0.000 0.000 0.312 167 V C -1.024 174.868 176.094 -0.337 0.000 1.061 167 V CA -0.743 61.490 62.300 -0.112 0.000 0.931 167 V CB 1.979 33.787 31.823 -0.025 0.000 1.010 167 V HN 0.441 nan 8.190 nan 0.000 0.433 168 F N 2.958 122.964 119.950 0.093 0.000 2.366 168 F HA 0.643 5.170 4.527 0.000 0.000 0.366 168 F C -2.228 173.597 175.800 0.042 0.000 1.096 168 F CA -2.128 55.907 58.000 0.059 0.000 1.060 168 F CB 1.439 40.473 39.000 0.057 0.000 1.282 168 F HN 0.360 nan 8.300 nan 0.000 0.450 169 P HA -0.003 nan 4.420 nan 0.000 0.268 169 P C -0.360 177.005 177.300 0.110 0.000 1.205 169 P CA -0.135 63.033 63.100 0.113 0.000 0.771 169 P CB 0.998 32.752 31.700 0.090 0.000 0.858 170 V N 5.668 125.638 119.914 0.093 0.000 2.555 170 V HA 0.194 4.314 4.120 0.000 0.000 0.286 170 V C -2.095 174.030 176.094 0.052 0.000 1.044 170 V CA -2.121 60.220 62.300 0.068 0.000 1.026 170 V CB 0.333 32.192 31.823 0.061 0.000 0.981 170 V HN 0.504 nan 8.190 nan 0.000 0.480 171 P HA 0.173 nan 4.420 nan 0.000 0.265 171 P C -0.489 176.812 177.300 0.002 0.000 1.187 171 P CA 0.594 63.682 63.100 -0.020 0.000 0.766 171 P CB 0.206 31.870 31.700 -0.059 0.000 0.820 172 I N -1.142 119.429 120.570 0.002 0.000 3.174 172 I HA 0.511 4.681 4.170 0.000 0.000 0.313 172 I C -0.078 176.018 176.117 -0.035 0.000 1.155 172 I CA -0.780 60.523 61.300 0.005 0.000 0.977 172 I CB 2.489 40.527 38.000 0.063 0.000 1.248 172 I HN 0.031 nan 8.210 nan 0.000 0.453 173 D N 0.371 120.729 120.400 -0.069 0.000 2.423 173 D HA 0.078 4.718 4.640 0.000 0.000 0.212 173 D C 0.063 176.287 176.300 -0.126 0.000 1.060 173 D CA 0.520 54.473 54.000 -0.078 0.000 0.872 173 D CB 0.520 41.276 40.800 -0.074 0.000 1.012 173 D HN 0.537 nan 8.370 nan 0.000 0.503 174 Q N -0.173 119.467 119.800 -0.267 0.000 2.337 174 Q HA 0.118 4.458 4.340 0.000 0.000 0.270 174 Q C 1.050 176.899 176.000 -0.252 0.000 1.002 174 Q CA 0.110 55.647 55.803 -0.444 0.000 0.888 174 Q CB 0.888 28.891 28.738 -1.224 0.000 1.222 174 Q HN 0.170 nan 8.270 nan 0.000 0.400 175 c N 0.082 118.592 118.600 -0.149 0.000 5.885 175 c HA -0.324 4.246 4.570 0.000 0.000 0.328 175 c C 1.805 175.914 174.090 0.032 0.000 2.432 175 c CA 1.118 57.428 56.329 -0.032 0.000 2.196 175 c CB -2.401 40.095 42.510 -0.023 0.000 3.235 175 c HN 1.014 nan 8.230 nan 0.000 0.261 176 I N -0.195 120.413 120.570 0.063 0.000 3.291 176 I HA 0.171 4.341 4.170 0.000 0.000 0.279 176 I C -0.237 175.985 176.117 0.175 0.000 1.294 176 I CA 1.371 62.758 61.300 0.145 0.000 1.428 176 I CB -0.344 37.815 38.000 0.264 0.000 1.070 176 I HN 0.408 nan 8.210 nan 0.000 0.478 177 D N 2.041 122.504 120.400 0.105 0.000 2.308 177 D HA 0.673 5.313 4.640 0.000 0.000 0.242 177 D C 0.038 176.362 176.300 0.041 0.000 1.059 177 D CA 0.024 54.072 54.000 0.080 0.000 0.830 177 D CB 2.130 42.961 40.800 0.053 0.000 1.161 177 D HN 0.387 nan 8.370 nan 0.000 0.494 178 G N 0.000 108.822 108.800 0.037 0.000 5.446 178 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 178 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 178 G CA 0.000 45.118 45.100 0.029 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925