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 2i39_1_D DATA FIRST_RESID -3 DATA SEQUENCE RGSHMRTLLI RYILWRNDND QTYYNDDFKK LMLLDELVDD GDVCTLIKNM DATA SEQUENCE RMTLSDGPLL DRLNQPVNNI EDAKRMIAIS AKVARDIGER SEIRWEESFT DATA SEQUENCE ILFRMIETYF DDLMIDLYG 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 -3 R HA 0.000 nan 4.340 nan 0.000 0.208 -3 R C 0.000 176.102 176.300 -0.330 0.000 0.893 -3 R CA 0.000 55.891 56.100 -0.349 0.000 0.921 -3 R CB 0.000 29.931 30.300 -0.615 0.000 0.687 -2 G N 0.042 108.754 108.800 -0.148 0.000 2.499 -2 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.221 -2 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.221 -2 G C 1.755 176.599 174.900 -0.094 0.000 1.109 -2 G CA 1.766 46.825 45.100 -0.067 0.000 0.749 -2 G HN 1.133 nan 8.290 nan 0.000 0.568 -1 S N 0.065 115.708 115.700 -0.095 0.000 2.383 -1 S HA -0.168 4.301 4.470 -0.002 0.000 0.229 -1 S C 1.992 176.557 174.600 -0.058 0.000 1.030 -1 S CA 1.477 59.668 58.200 -0.015 0.000 1.002 -1 S CB -0.501 62.698 63.200 -0.001 0.000 0.829 -1 S HN 0.738 nan 8.310 nan 0.000 0.467 0 H N -0.251 118.707 119.070 -0.188 0.000 2.543 0 H HA -0.005 4.550 4.556 -0.002 0.000 0.286 0 H C 2.023 177.142 175.328 -0.349 0.000 1.037 0 H CA 0.826 56.739 56.048 -0.225 0.000 1.250 0 H CB -0.024 29.625 29.762 -0.188 0.000 1.373 0 H HN 0.350 nan 8.280 nan 0.000 0.580 1 M N 0.525 119.868 119.600 -0.429 0.000 2.108 1 M HA -0.195 4.285 4.480 -0.002 0.000 0.261 1 M C 2.396 178.214 176.300 -0.803 0.000 1.066 1 M CA 1.378 56.251 55.300 -0.713 0.000 1.107 1 M CB -0.728 31.097 32.600 -1.291 0.000 1.356 1 M HN 0.318 nan 8.290 nan 0.000 0.406 2 R N -0.289 119.645 120.500 -0.942 0.000 2.082 2 R HA -0.156 4.183 4.340 -0.002 0.000 0.234 2 R C 1.981 178.066 176.300 -0.358 0.000 1.136 2 R CA 2.452 58.078 56.100 -0.789 0.000 0.935 2 R CB -0.492 29.509 30.300 -0.498 0.000 0.842 2 R HN 0.266 nan 8.270 nan 0.000 0.430 3 T N 1.837 116.255 114.554 -0.227 0.000 2.746 3 T HA -0.153 4.196 4.350 -0.002 0.000 0.267 3 T C 1.707 176.359 174.700 -0.080 0.000 1.039 3 T CA 1.356 63.383 62.100 -0.121 0.000 1.142 3 T CB -0.292 68.508 68.868 -0.113 0.000 0.866 3 T HN 0.220 nan 8.240 nan 0.000 0.444 4 L N 0.991 122.158 121.223 -0.094 0.000 2.012 4 L HA 0.004 4.344 4.340 -0.002 0.000 0.210 4 L C 2.162 179.075 176.870 0.072 0.000 1.073 4 L CA 1.664 56.508 54.840 0.008 0.000 0.748 4 L CB -0.728 41.305 42.059 -0.044 0.000 0.891 4 L HN 0.249 nan 8.230 nan 0.000 0.431 5 L N -1.076 120.160 121.223 0.022 0.000 2.083 5 L HA -0.227 4.112 4.340 -0.002 0.000 0.209 5 L C 2.542 179.420 176.870 0.013 0.000 1.083 5 L CA 1.356 56.276 54.840 0.132 0.000 0.752 5 L CB -0.477 41.738 42.059 0.260 0.000 0.899 5 L HN 0.306 nan 8.230 nan 0.000 0.433 6 I N -0.417 120.069 120.570 -0.140 0.000 2.179 6 I HA -0.297 3.872 4.170 -0.002 0.000 0.242 6 I C 2.773 178.781 176.117 -0.180 0.000 1.088 6 I CA 1.338 62.336 61.300 -0.504 0.000 1.357 6 I CB -0.253 37.466 38.000 -0.469 0.000 1.051 6 I HN 0.207 nan 8.210 nan 0.000 0.409 7 R N -0.412 120.074 120.500 -0.023 0.000 2.081 7 R HA -0.227 4.112 4.340 -0.002 0.000 0.235 7 R C 2.398 178.715 176.300 0.028 0.000 1.131 7 R CA 1.732 57.897 56.100 0.108 0.000 0.960 7 R CB -0.600 29.866 30.300 0.276 0.000 0.856 7 R HN 0.316 nan 8.270 nan 0.000 0.436 8 Y N 1.559 121.657 120.300 -0.336 0.000 2.097 8 Y HA -0.203 4.347 4.550 -0.002 0.000 0.282 8 Y C 1.899 177.590 175.900 -0.349 0.000 1.152 8 Y CA 1.379 58.974 58.100 -0.842 0.000 1.136 8 Y CB -0.467 37.642 38.460 -0.584 0.000 0.975 8 Y HN -0.070 nan 8.280 nan 0.000 0.498 9 I N -0.250 120.065 120.570 -0.425 0.000 2.286 9 I HA -0.340 3.829 4.170 -0.002 0.000 0.248 9 I C 2.429 178.247 176.117 -0.498 0.000 1.115 9 I CA 1.324 62.331 61.300 -0.489 0.000 1.392 9 I CB -0.450 37.466 38.000 -0.140 0.000 1.065 9 I HN 0.262 nan 8.210 nan 0.000 0.418 10 L N -0.804 120.226 121.223 -0.322 0.000 2.093 10 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 10 L C 2.471 179.203 176.870 -0.229 0.000 1.085 10 L CA 1.346 55.975 54.840 -0.351 0.000 0.755 10 L CB -0.627 41.320 42.059 -0.188 0.000 0.904 10 L HN 0.467 nan 8.230 nan 0.000 0.435 11 W N 1.115 122.273 121.300 -0.236 0.000 2.381 11 W HA -0.147 4.513 4.660 -0.001 0.000 0.301 11 W C 2.582 179.031 176.519 -0.116 0.000 1.205 11 W CA 0.956 58.266 57.345 -0.059 0.000 1.285 11 W CB -0.115 29.435 29.460 0.150 0.000 1.133 11 W HN -0.114 nan 8.180 nan 0.000 0.521 12 R N 0.432 120.577 120.500 -0.593 0.000 2.159 12 R HA -0.194 4.145 4.340 -0.002 0.000 0.237 12 R C 1.705 177.650 176.300 -0.593 0.000 1.131 12 R CA 1.695 57.310 56.100 -0.808 0.000 0.982 12 R CB -1.264 28.641 30.300 -0.658 0.000 0.868 12 R HN 0.374 nan 8.270 nan 0.000 0.453 13 N N 1.168 119.577 118.700 -0.485 0.000 2.207 13 N HA -0.139 4.600 4.740 -0.002 0.000 0.182 13 N C 1.061 176.427 175.510 -0.239 0.000 1.020 13 N CA 1.661 54.511 53.050 -0.333 0.000 0.858 13 N CB 0.010 38.268 38.487 -0.383 0.000 0.991 13 N HN 0.213 nan 8.380 nan 0.000 0.427 14 D N -1.867 118.391 120.400 -0.237 0.000 2.389 14 D HA 0.063 4.703 4.640 -0.002 0.000 0.206 14 D C -0.053 176.164 176.300 -0.138 0.000 1.055 14 D CA 0.019 53.943 54.000 -0.127 0.000 0.856 14 D CB -0.599 40.179 40.800 -0.036 0.000 0.957 14 D HN 0.071 nan 8.370 nan 0.000 0.509 15 N N 0.832 119.326 118.700 -0.343 0.000 2.708 15 N HA -0.189 4.550 4.740 -0.002 0.000 0.249 15 N C -1.056 174.516 175.510 0.104 0.000 1.097 15 N CA 1.047 53.899 53.050 -0.330 0.000 0.710 15 N CB -1.271 37.069 38.487 -0.245 0.000 1.032 15 N HN 0.402 nan 8.380 nan 0.000 0.551 16 D N 0.950 121.504 120.400 0.256 0.000 2.346 16 D HA 0.020 4.659 4.640 -0.002 0.000 0.260 16 D C 1.533 178.122 176.300 0.481 0.000 1.252 16 D CA -0.009 54.204 54.000 0.355 0.000 0.895 16 D CB 0.561 41.634 40.800 0.455 0.000 1.097 16 D HN 0.471 nan 8.370 nan 0.000 0.489 17 Q N 1.901 121.899 119.800 0.330 0.000 2.197 17 Q HA -0.241 4.098 4.340 -0.002 0.000 0.207 17 Q C 1.303 177.416 176.000 0.188 0.000 0.984 17 Q CA 1.892 57.867 55.803 0.286 0.000 0.869 17 Q CB -0.760 28.068 28.738 0.150 0.000 0.906 17 Q HN 0.513 nan 8.270 nan 0.000 0.426 18 T N -2.991 111.605 114.554 0.071 0.000 3.051 18 T HA -0.117 4.232 4.350 -0.002 0.000 0.269 18 T C 0.716 175.241 174.700 -0.291 0.000 1.127 18 T CA 0.813 62.821 62.100 -0.153 0.000 1.107 18 T CB -0.200 68.483 68.868 -0.309 0.000 0.898 18 T HN 0.461 nan 8.240 nan 0.000 0.517 19 Y N -0.294 120.125 120.300 0.200 0.000 2.467 19 Y HA 0.412 4.961 4.550 -0.001 0.000 0.250 19 Y C 0.578 176.533 175.900 0.093 0.000 1.155 19 Y CA -2.295 55.918 58.100 0.188 0.000 1.249 19 Y CB -0.132 38.506 38.460 0.296 0.000 1.146 19 Y HN 0.321 nan 8.280 nan 0.000 0.524 20 Y N 1.964 122.221 120.300 -0.072 0.000 2.379 20 Y HA 0.310 4.859 4.550 -0.002 0.000 0.337 20 Y C -0.033 175.513 175.900 -0.591 0.000 1.238 20 Y CA -0.308 57.440 58.100 -0.587 0.000 1.405 20 Y CB 0.520 38.676 38.460 -0.507 0.000 1.310 20 Y HN 0.044 nan 8.280 nan 0.000 0.569 21 N N 3.509 120.841 118.700 -2.281 0.000 2.324 21 N HA 0.097 4.836 4.740 -0.002 0.000 0.285 21 N C -0.574 173.832 175.510 -1.840 0.000 1.076 21 N CA -0.426 51.568 53.050 -1.761 0.000 0.864 21 N CB 1.565 39.148 38.487 -1.507 0.000 1.632 21 N HN 0.819 nan 8.380 nan 0.000 0.478 22 D N 1.021 120.877 120.400 -0.908 0.000 2.311 22 D HA -0.139 4.500 4.640 -0.002 0.000 0.212 22 D C 0.417 176.522 176.300 -0.326 0.000 0.972 22 D CA 1.061 54.813 54.000 -0.412 0.000 0.887 22 D CB 0.320 41.030 40.800 -0.150 0.000 0.915 22 D HN 0.555 nan 8.370 nan 0.000 0.497 23 D N -0.122 120.000 120.400 -0.463 0.000 2.265 23 D HA -0.132 4.507 4.640 -0.002 0.000 0.208 23 D C 1.704 178.019 176.300 0.025 0.000 0.977 23 D CA 0.401 54.277 54.000 -0.206 0.000 0.871 23 D CB -0.213 40.405 40.800 -0.304 0.000 0.925 23 D HN 0.243 nan 8.370 nan 0.000 0.485 24 F N 1.257 121.037 119.950 -0.284 0.000 2.325 24 F HA 0.036 4.563 4.527 -0.001 0.000 0.299 24 F C 2.116 177.814 175.800 -0.170 0.000 1.090 24 F CA 0.172 58.001 58.000 -0.285 0.000 1.392 24 F CB -0.650 38.157 39.000 -0.322 0.000 1.053 24 F HN -0.077 nan 8.300 nan 0.000 0.521 25 K N 0.756 121.229 120.400 0.121 0.000 2.034 25 K HA -0.250 4.069 4.320 -0.002 0.000 0.214 25 K C 1.944 178.554 176.600 0.015 0.000 1.051 25 K CA 1.951 58.303 56.287 0.110 0.000 0.931 25 K CB -0.326 32.230 32.500 0.094 0.000 0.715 25 K HN 0.235 nan 8.250 nan 0.000 0.446 26 K N 0.649 121.012 120.400 -0.063 0.000 2.283 26 K HA -0.048 4.271 4.320 -0.002 0.000 0.202 26 K C 2.055 178.540 176.600 -0.193 0.000 1.048 26 K CA 0.690 56.865 56.287 -0.187 0.000 0.948 26 K CB 0.010 32.241 32.500 -0.449 0.000 0.742 26 K HN 0.121 nan 8.250 nan 0.000 0.458 27 L N 0.179 121.272 121.223 -0.216 0.000 2.131 27 L HA -0.066 4.273 4.340 -0.002 0.000 0.206 27 L C 2.296 179.063 176.870 -0.171 0.000 1.087 27 L CA 0.870 55.516 54.840 -0.323 0.000 0.767 27 L CB -0.245 41.307 42.059 -0.845 0.000 0.917 27 L HN 0.211 nan 8.230 nan 0.000 0.441 28 M N -0.467 119.097 119.600 -0.060 0.000 2.358 28 M HA -0.181 4.298 4.480 -0.002 0.000 0.264 28 M C 2.081 178.443 176.300 0.103 0.000 1.064 28 M CA 1.450 56.846 55.300 0.160 0.000 1.093 28 M CB -0.229 32.524 32.600 0.256 0.000 1.401 28 M HN 0.262 nan 8.290 nan 0.000 0.440 29 L N -0.363 120.881 121.223 0.035 0.000 2.362 29 L HA -0.178 4.161 4.340 -0.002 0.000 0.219 29 L C 1.933 178.819 176.870 0.026 0.000 1.134 29 L CA 0.272 55.126 54.840 0.022 0.000 0.807 29 L CB -0.449 41.601 42.059 -0.016 0.000 0.927 29 L HN 0.276 nan 8.230 nan 0.000 0.447 30 L N -0.442 120.800 121.223 0.032 0.000 2.465 30 L HA -0.145 4.194 4.340 -0.002 0.000 0.224 30 L C 1.894 178.802 176.870 0.064 0.000 1.145 30 L CA 1.295 56.161 54.840 0.043 0.000 0.834 30 L CB -0.823 41.269 42.059 0.055 0.000 0.944 30 L HN 0.174 nan 8.230 nan 0.000 0.451 31 D N 0.168 120.618 120.400 0.083 0.000 2.158 31 D HA -0.239 4.400 4.640 -0.002 0.000 0.197 31 D C 1.925 178.257 176.300 0.053 0.000 0.995 31 D CA 1.334 55.382 54.000 0.080 0.000 0.846 31 D CB 0.016 40.871 40.800 0.092 0.000 0.941 31 D HN 0.601 nan 8.370 nan 0.000 0.456 32 E N 0.079 120.305 120.200 0.043 0.000 2.401 32 E HA -0.142 4.207 4.350 -0.002 0.000 0.199 32 E C 1.341 177.956 176.600 0.026 0.000 1.023 32 E CA 0.442 56.861 56.400 0.031 0.000 0.859 32 E CB -0.113 29.602 29.700 0.025 0.000 0.780 32 E HN 0.179 nan 8.360 nan 0.000 0.523 33 L N 0.878 122.119 121.223 0.029 0.000 2.509 33 L HA 0.131 4.470 4.340 -0.002 0.000 0.222 33 L C 0.225 177.109 176.870 0.024 0.000 1.123 33 L CA 0.418 55.272 54.840 0.023 0.000 0.856 33 L CB 0.694 42.767 42.059 0.023 0.000 0.985 33 L HN -0.004 nan 8.230 nan 0.000 0.456 34 V N -0.760 119.172 119.914 0.029 0.000 2.588 34 V HA 0.272 4.391 4.120 -0.002 0.000 0.304 34 V C -0.724 175.384 176.094 0.023 0.000 1.042 34 V CA -1.303 61.013 62.300 0.026 0.000 0.877 34 V CB 2.210 34.052 31.823 0.033 0.000 0.996 34 V HN -0.014 nan 8.190 nan 0.000 0.425 35 D N 2.632 123.043 120.400 0.018 0.000 2.351 35 D HA 0.154 4.793 4.640 -0.002 0.000 0.251 35 D C 0.869 177.177 176.300 0.014 0.000 1.137 35 D CA -0.043 53.966 54.000 0.015 0.000 0.879 35 D CB 1.313 42.120 40.800 0.011 0.000 1.181 35 D HN 0.529 nan 8.370 nan 0.000 0.448 36 D N 2.575 122.984 120.400 0.014 0.000 2.228 36 D HA -0.105 4.534 4.640 -0.002 0.000 0.203 36 D C 2.000 178.304 176.300 0.007 0.000 0.988 36 D CA 1.175 55.181 54.000 0.011 0.000 0.864 36 D CB -0.192 40.614 40.800 0.010 0.000 0.928 36 D HN 0.636 nan 8.370 nan 0.000 0.469 37 G N 0.648 109.452 108.800 0.006 0.000 2.404 37 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.215 37 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.215 37 G C 1.306 176.208 174.900 0.003 0.000 1.174 37 G CA 0.617 45.719 45.100 0.004 0.000 0.780 37 G HN 0.180 nan 8.290 nan 0.000 0.537 38 D N 0.339 120.743 120.400 0.005 0.000 2.218 38 D HA -0.088 4.551 4.640 -0.002 0.000 0.204 38 D C 2.653 178.956 176.300 0.004 0.000 0.976 38 D CA 0.659 54.662 54.000 0.005 0.000 0.853 38 D CB -0.013 40.791 40.800 0.007 0.000 0.939 38 D HN 0.233 nan 8.370 nan 0.000 0.481 39 V N 0.536 120.454 119.914 0.006 0.000 2.453 39 V HA -0.197 3.922 4.120 -0.002 0.000 0.247 39 V C 2.700 178.794 176.094 0.001 0.000 1.048 39 V CA 0.907 63.210 62.300 0.006 0.000 1.049 39 V CB -0.332 31.495 31.823 0.008 0.000 0.672 39 V HN 0.282 nan 8.190 nan 0.000 0.457 40 C N -0.157 119.143 119.300 -0.000 0.000 2.429 40 C HA -0.162 4.297 4.460 -0.002 0.000 0.277 40 C C 3.022 178.009 174.990 -0.006 0.000 1.262 40 C CA 1.869 60.885 59.018 -0.004 0.000 1.733 40 C CB -1.091 26.647 27.740 -0.003 0.000 2.010 40 C HN 0.618 nan 8.230 nan 0.000 0.483 41 T N 1.015 115.567 114.554 -0.005 0.000 2.708 41 T HA -0.188 4.161 4.350 -0.002 0.000 0.266 41 T C 1.664 176.358 174.700 -0.009 0.000 1.037 41 T CA 1.462 63.558 62.100 -0.006 0.000 1.146 41 T CB -0.413 68.452 68.868 -0.005 0.000 0.865 41 T HN 0.372 nan 8.240 nan 0.000 0.435 42 L N 1.090 122.308 121.223 -0.008 0.000 2.046 42 L HA -0.025 4.314 4.340 -0.002 0.000 0.208 42 L C 2.083 178.943 176.870 -0.016 0.000 1.077 42 L CA 1.471 56.305 54.840 -0.011 0.000 0.747 42 L CB -0.715 41.340 42.059 -0.006 0.000 0.896 42 L HN 0.193 nan 8.230 nan 0.000 0.432 43 I N -0.608 119.954 120.570 -0.013 0.000 2.226 43 I HA -0.269 3.900 4.170 -0.002 0.000 0.245 43 I C 2.462 178.567 176.117 -0.021 0.000 1.100 43 I CA 1.127 62.418 61.300 -0.016 0.000 1.374 43 I CB -1.053 36.940 38.000 -0.011 0.000 1.057 43 I HN 0.256 nan 8.210 nan 0.000 0.413 44 K N 1.324 121.713 120.400 -0.017 0.000 2.032 44 K HA -0.158 4.161 4.320 -0.002 0.000 0.209 44 K C 1.833 178.420 176.600 -0.022 0.000 1.048 44 K CA 1.382 57.658 56.287 -0.018 0.000 0.927 44 K CB -0.213 32.279 32.500 -0.014 0.000 0.712 44 K HN 0.262 nan 8.250 nan 0.000 0.441 45 N N -0.162 118.524 118.700 -0.023 0.000 2.188 45 N HA -0.104 4.635 4.740 -0.002 0.000 0.184 45 N C 1.726 177.215 175.510 -0.036 0.000 1.018 45 N CA 1.308 54.341 53.050 -0.027 0.000 0.858 45 N CB -0.112 38.360 38.487 -0.025 0.000 0.989 45 N HN 0.236 nan 8.380 nan 0.000 0.426 46 M N 0.489 120.064 119.600 -0.041 0.000 2.108 46 M HA -0.095 4.384 4.480 -0.002 0.000 0.261 46 M C 1.972 178.240 176.300 -0.054 0.000 1.066 46 M CA 1.296 56.562 55.300 -0.056 0.000 1.107 46 M CB -0.058 32.503 32.600 -0.065 0.000 1.356 46 M HN 0.029 nan 8.290 nan 0.000 0.406 47 R N -0.127 120.348 120.500 -0.042 0.000 2.092 47 R HA -0.042 4.297 4.340 -0.002 0.000 0.231 47 R C 2.008 178.288 176.300 -0.035 0.000 1.119 47 R CA 1.210 57.288 56.100 -0.038 0.000 0.970 47 R CB -0.477 29.806 30.300 -0.029 0.000 0.864 47 R HN 0.415 nan 8.270 nan 0.000 0.440 48 M N 0.352 119.933 119.600 -0.032 0.000 2.229 48 M HA -0.066 4.413 4.480 -0.002 0.000 0.264 48 M C 2.011 178.292 176.300 -0.032 0.000 1.063 48 M CA 1.713 56.996 55.300 -0.028 0.000 1.114 48 M CB -1.107 31.478 32.600 -0.024 0.000 1.387 48 M HN 0.170 nan 8.290 nan 0.000 0.420 49 T N -3.088 111.443 114.554 -0.039 0.000 3.065 49 T HA 0.195 4.544 4.350 -0.002 0.000 0.252 49 T C 1.119 175.790 174.700 -0.050 0.000 1.099 49 T CA -0.244 61.830 62.100 -0.043 0.000 1.063 49 T CB 0.001 68.840 68.868 -0.047 0.000 0.948 49 T HN 0.374 nan 8.240 nan 0.000 0.506 50 L N 1.829 123.021 121.223 -0.052 0.000 3.634 50 L HA -0.213 4.126 4.340 -0.002 0.000 0.423 50 L C 0.153 176.977 176.870 -0.076 0.000 1.253 50 L CA 0.582 55.388 54.840 -0.058 0.000 0.885 50 L CB -2.054 39.976 42.059 -0.049 0.000 1.789 50 L HN 0.853 nan 8.230 nan 0.000 0.904 51 S N -2.772 112.874 115.700 -0.089 0.000 2.636 51 S HA 0.456 4.925 4.470 -0.002 0.000 0.268 51 S C 0.199 174.715 174.600 -0.140 0.000 1.159 51 S CA -0.264 57.866 58.200 -0.116 0.000 0.815 51 S CB 1.497 64.637 63.200 -0.100 0.000 1.130 51 S HN 0.194 nan 8.310 nan 0.000 0.471 52 D N 0.140 120.431 120.400 -0.182 0.000 2.328 52 D HA 0.184 4.823 4.640 -0.002 0.000 0.226 52 D C 1.640 177.851 176.300 -0.149 0.000 1.066 52 D CA 0.616 54.489 54.000 -0.211 0.000 0.861 52 D CB -0.898 39.711 40.800 -0.319 0.000 0.912 52 D HN 0.713 nan 8.370 nan 0.000 0.521 53 G N 2.039 110.770 108.800 -0.115 0.000 2.599 53 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.219 53 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.219 53 G C -0.529 174.329 174.900 -0.070 0.000 1.193 53 G CA 0.873 45.922 45.100 -0.085 0.000 0.778 53 G HN 0.354 nan 8.290 nan 0.000 0.589 54 P HA -0.054 nan 4.420 nan 0.000 0.216 54 P C 2.093 179.365 177.300 -0.047 0.000 1.150 54 P CA 0.527 63.599 63.100 -0.048 0.000 0.837 54 P CB -0.101 31.573 31.700 -0.043 0.000 0.786 55 L N -0.946 120.239 121.223 -0.064 0.000 2.017 55 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 55 L C 2.189 179.028 176.870 -0.052 0.000 1.073 55 L CA 1.679 56.485 54.840 -0.057 0.000 0.745 55 L CB -0.738 41.267 42.059 -0.090 0.000 0.894 55 L HN -0.038 nan 8.230 nan 0.000 0.432 56 L N -0.496 120.683 121.223 -0.073 0.000 2.079 56 L HA -0.270 4.069 4.340 -0.002 0.000 0.210 56 L C 2.268 179.117 176.870 -0.036 0.000 1.081 56 L CA 1.294 56.098 54.840 -0.060 0.000 0.752 56 L CB -0.849 41.165 42.059 -0.074 0.000 0.896 56 L HN 0.319 nan 8.230 nan 0.000 0.433 57 D N -0.101 120.279 120.400 -0.034 0.000 2.117 57 D HA -0.199 4.440 4.640 -0.002 0.000 0.197 57 D C 2.242 178.534 176.300 -0.013 0.000 0.987 57 D CA 1.078 55.065 54.000 -0.022 0.000 0.829 57 D CB -0.129 40.657 40.800 -0.023 0.000 0.961 57 D HN 0.117 nan 8.370 nan 0.000 0.460 58 R N 0.946 121.438 120.500 -0.012 0.000 2.081 58 R HA -0.011 4.328 4.340 -0.002 0.000 0.235 58 R C 2.195 178.499 176.300 0.005 0.000 1.131 58 R CA 0.903 57.002 56.100 -0.002 0.000 0.960 58 R CB -0.770 29.529 30.300 -0.000 0.000 0.856 58 R HN 0.181 nan 8.270 nan 0.000 0.436 59 L N 0.574 121.800 121.223 0.004 0.000 2.362 59 L HA -0.028 4.311 4.340 -0.002 0.000 0.219 59 L C 1.547 178.427 176.870 0.016 0.000 1.134 59 L CA 0.677 55.526 54.840 0.015 0.000 0.807 59 L CB -0.402 41.663 42.059 0.010 0.000 0.927 59 L HN 0.254 nan 8.230 nan 0.000 0.447 60 N N -0.190 118.515 118.700 0.007 0.000 2.412 60 N HA -0.012 4.727 4.740 -0.002 0.000 0.184 60 N C 0.394 175.912 175.510 0.013 0.000 1.101 60 N CA 0.209 53.264 53.050 0.010 0.000 0.881 60 N CB 0.256 38.744 38.487 0.001 0.000 0.969 60 N HN 0.470 nan 8.380 nan 0.000 0.459 61 Q N 1.738 121.546 119.800 0.012 0.000 2.364 61 Q HA 0.129 4.468 4.340 -0.002 0.000 0.267 61 Q C -2.082 173.928 176.000 0.017 0.000 0.999 61 Q CA -1.335 54.475 55.803 0.012 0.000 0.886 61 Q CB 0.451 29.194 28.738 0.008 0.000 1.243 61 Q HN 0.196 nan 8.270 nan 0.000 0.415 62 P HA -0.033 nan 4.420 nan 0.000 0.267 62 P C -0.939 176.371 177.300 0.016 0.000 1.200 62 P CA 0.141 63.255 63.100 0.023 0.000 0.772 62 P CB 0.635 32.348 31.700 0.023 0.000 0.855 63 V N 3.633 123.562 119.914 0.025 0.000 2.409 63 V HA 0.226 4.345 4.120 -0.002 0.000 0.290 63 V C 0.800 176.909 176.094 0.025 0.000 1.017 63 V CA -0.388 61.904 62.300 -0.013 0.000 0.841 63 V CB 1.074 32.877 31.823 -0.034 0.000 1.003 63 V HN 0.524 nan 8.190 nan 0.000 0.426 64 N N 3.633 122.336 118.700 0.004 0.000 2.205 64 N HA 0.122 4.861 4.740 -0.002 0.000 0.201 64 N C 0.012 175.583 175.510 0.103 0.000 1.128 64 N CA 0.067 53.164 53.050 0.078 0.000 0.867 64 N CB 0.865 39.383 38.487 0.052 0.000 0.996 64 N HN 0.898 nan 8.380 nan 0.000 0.503 65 N N -1.359 117.292 118.700 -0.081 0.000 2.927 65 N HA 0.172 4.911 4.740 -0.002 0.000 0.248 65 N C 0.131 175.354 175.510 -0.479 0.000 1.443 65 N CA -0.760 52.240 53.050 -0.082 0.000 0.870 65 N CB 0.809 39.298 38.487 0.002 0.000 1.444 65 N HN -0.194 nan 8.380 nan 0.000 0.519 66 I N -0.700 119.722 120.570 -0.247 0.000 2.454 66 I HA -0.162 4.007 4.170 -0.002 0.000 0.254 66 I C 1.406 177.429 176.117 -0.156 0.000 1.156 66 I CA 1.619 62.783 61.300 -0.226 0.000 1.433 66 I CB 0.110 38.161 38.000 0.086 0.000 1.082 66 I HN 0.710 nan 8.210 nan 0.000 0.432 67 E N 0.858 120.998 120.200 -0.100 0.000 2.208 67 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 67 E C 1.618 178.174 176.600 -0.074 0.000 0.988 67 E CA 1.023 57.388 56.400 -0.058 0.000 0.828 67 E CB -0.026 29.657 29.700 -0.028 0.000 0.763 67 E HN 0.476 nan 8.360 nan 0.000 0.478 68 D N -0.562 119.763 120.400 -0.125 0.000 2.123 68 D HA -0.031 4.608 4.640 -0.002 0.000 0.200 68 D C 1.720 177.954 176.300 -0.110 0.000 0.976 68 D CA 1.300 55.237 54.000 -0.105 0.000 0.831 68 D CB -0.308 40.420 40.800 -0.120 0.000 0.974 68 D HN 0.225 nan 8.370 nan 0.000 0.469 69 A N 1.155 123.848 122.820 -0.212 0.000 1.908 69 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 69 A C 2.039 179.618 177.584 -0.008 0.000 1.181 69 A CA 1.566 53.521 52.037 -0.136 0.000 0.627 69 A CB -0.408 18.444 19.000 -0.247 0.000 0.818 69 A HN 0.148 nan 8.150 nan 0.000 0.445 70 K N -0.599 119.790 120.400 -0.017 0.000 2.063 70 K HA -0.147 4.172 4.320 -0.002 0.000 0.208 70 K C 2.306 178.932 176.600 0.043 0.000 1.048 70 K CA 1.569 57.873 56.287 0.029 0.000 0.928 70 K CB -0.223 32.284 32.500 0.013 0.000 0.713 70 K HN 0.421 nan 8.250 nan 0.000 0.442 71 R N 0.436 120.949 120.500 0.021 0.000 2.081 71 R HA -0.106 4.233 4.340 -0.002 0.000 0.235 71 R C 2.382 178.711 176.300 0.048 0.000 1.131 71 R CA 1.561 57.679 56.100 0.030 0.000 0.960 71 R CB -0.328 29.979 30.300 0.012 0.000 0.856 71 R HN 0.230 nan 8.270 nan 0.000 0.436 72 M N 0.716 120.345 119.600 0.047 0.000 2.159 72 M HA -0.161 4.318 4.480 -0.002 0.000 0.263 72 M C 2.010 178.373 176.300 0.106 0.000 1.063 72 M CA 1.678 57.019 55.300 0.068 0.000 1.110 72 M CB 0.008 32.649 32.600 0.068 0.000 1.374 72 M HN 0.090 nan 8.290 nan 0.000 0.411 73 I N -0.167 120.482 120.570 0.132 0.000 2.179 73 I HA -0.254 3.915 4.170 -0.002 0.000 0.242 73 I C 2.554 178.774 176.117 0.170 0.000 1.088 73 I CA 1.267 62.677 61.300 0.183 0.000 1.357 73 I CB -0.660 37.462 38.000 0.203 0.000 1.051 73 I HN 0.365 nan 8.210 nan 0.000 0.409 74 A N 0.552 123.455 122.820 0.138 0.000 1.933 74 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 74 A C 2.279 179.915 177.584 0.086 0.000 1.175 74 A CA 1.619 53.731 52.037 0.125 0.000 0.628 74 A CB -0.730 18.327 19.000 0.094 0.000 0.814 74 A HN 0.407 nan 8.150 nan 0.000 0.444 75 I N -0.137 120.477 120.570 0.072 0.000 2.252 75 I HA -0.155 4.014 4.170 -0.002 0.000 0.245 75 I C 2.432 178.583 176.117 0.057 0.000 1.102 75 I CA 1.966 63.298 61.300 0.054 0.000 1.385 75 I CB -0.264 37.763 38.000 0.045 0.000 1.064 75 I HN 0.220 nan 8.210 nan 0.000 0.414 76 S N 0.892 116.638 115.700 0.077 0.000 2.356 76 S HA -0.154 4.315 4.470 -0.002 0.000 0.223 76 S C 2.199 176.814 174.600 0.026 0.000 1.032 76 S CA 1.286 59.541 58.200 0.091 0.000 1.005 76 S CB -0.758 62.520 63.200 0.130 0.000 0.867 76 S HN 0.660 nan 8.310 nan 0.000 0.449 77 A N 1.724 124.533 122.820 -0.018 0.000 1.902 77 A HA -0.098 4.222 4.320 -0.002 0.000 0.217 77 A C 2.081 179.589 177.584 -0.127 0.000 1.181 77 A CA 1.361 53.295 52.037 -0.172 0.000 0.623 77 A CB -0.383 18.538 19.000 -0.131 0.000 0.818 77 A HN 0.410 nan 8.150 nan 0.000 0.443 78 K N -0.485 119.897 120.400 -0.031 0.000 2.057 78 K HA -0.030 4.289 4.320 -0.002 0.000 0.206 78 K C 1.915 178.503 176.600 -0.019 0.000 1.050 78 K CA 1.266 57.540 56.287 -0.023 0.000 0.935 78 K CB -0.344 32.162 32.500 0.011 0.000 0.715 78 K HN 0.294 nan 8.250 nan 0.000 0.439 79 V N 1.613 121.535 119.914 0.013 0.000 2.343 79 V HA -0.276 3.844 4.120 -0.002 0.000 0.247 79 V C 2.387 178.523 176.094 0.070 0.000 1.051 79 V CA 2.065 64.391 62.300 0.043 0.000 1.036 79 V CB -0.695 31.171 31.823 0.071 0.000 0.654 79 V HN 0.353 nan 8.190 nan 0.000 0.451 80 A N -0.111 122.740 122.820 0.051 0.000 1.908 80 A HA -0.287 4.032 4.320 -0.002 0.000 0.218 80 A C 2.431 179.952 177.584 -0.105 0.000 1.181 80 A CA 2.223 54.247 52.037 -0.021 0.000 0.627 80 A CB -0.587 18.199 19.000 -0.357 0.000 0.818 80 A HN 0.499 nan 8.150 nan 0.000 0.445 81 R N -0.538 119.873 120.500 -0.148 0.000 2.066 81 R HA -0.132 4.208 4.340 -0.002 0.000 0.232 81 R C 0.804 177.048 176.300 -0.094 0.000 1.131 81 R CA 1.776 57.775 56.100 -0.168 0.000 0.955 81 R CB -0.243 29.957 30.300 -0.166 0.000 0.851 81 R HN 0.438 nan 8.270 nan 0.000 0.432 82 D N 0.132 120.503 120.400 -0.049 0.000 2.349 82 D HA -0.055 4.585 4.640 -0.002 0.000 0.215 82 D C 1.465 177.759 176.300 -0.010 0.000 1.016 82 D CA 0.272 54.255 54.000 -0.028 0.000 0.870 82 D CB 0.232 41.020 40.800 -0.019 0.000 0.917 82 D HN 0.228 nan 8.370 nan 0.000 0.524 83 I N 0.642 121.220 120.570 0.012 0.000 2.928 83 I HA 0.106 4.275 4.170 -0.002 0.000 0.266 83 I C 0.733 176.862 176.117 0.020 0.000 1.234 83 I CA 0.714 62.029 61.300 0.025 0.000 1.483 83 I CB -0.141 37.899 38.000 0.066 0.000 1.097 83 I HN 0.055 nan 8.210 nan 0.000 0.455 84 G N 0.773 109.580 108.800 0.011 0.000 2.777 84 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.686 84 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.686 84 G C 0.426 175.342 174.900 0.027 0.000 1.177 84 G CA 0.080 45.181 45.100 0.003 0.000 0.775 84 G HN 0.397 nan 8.290 nan 0.000 0.613 85 E N 0.412 120.617 120.200 0.009 0.000 2.204 85 E HA -0.097 4.252 4.350 -0.002 0.000 0.194 85 E C 2.373 178.999 176.600 0.043 0.000 0.989 85 E CA 0.946 57.362 56.400 0.026 0.000 0.824 85 E CB -0.083 29.620 29.700 0.004 0.000 0.756 85 E HN 0.518 nan 8.360 nan 0.000 0.477 86 R N 0.646 121.161 120.500 0.025 0.000 2.237 86 R HA 0.035 4.374 4.340 -0.002 0.000 0.219 86 R C 0.625 176.934 176.300 0.015 0.000 1.080 86 R CA 0.211 56.322 56.100 0.018 0.000 0.995 86 R CB -0.187 30.116 30.300 0.006 0.000 0.875 86 R HN -0.011 nan 8.270 nan 0.000 0.462 87 S N 2.074 117.787 115.700 0.022 0.000 2.546 87 S HA -0.018 4.451 4.470 -0.002 0.000 0.290 87 S C 0.170 174.755 174.600 -0.025 0.000 1.262 87 S CA 0.271 58.467 58.200 -0.007 0.000 1.083 87 S CB 0.397 63.598 63.200 0.001 0.000 0.859 87 S HN 0.180 nan 8.310 nan 0.000 0.495 88 E N 2.901 123.061 120.200 -0.066 0.000 1.892 88 E HA 0.209 4.558 4.350 -0.002 0.000 0.271 88 E C -0.531 175.961 176.600 -0.180 0.000 1.146 88 E CA 0.034 56.383 56.400 -0.085 0.000 1.096 88 E CB 0.020 29.682 29.700 -0.064 0.000 1.155 88 E HN 0.511 nan 8.360 nan 0.000 0.458 89 I N 1.565 121.957 120.570 -0.296 0.000 2.412 89 I HA 0.255 4.425 4.170 -0.002 0.000 0.296 89 I C 0.550 176.313 176.117 -0.591 0.000 0.987 89 I CA -0.814 60.137 61.300 -0.582 0.000 1.180 89 I CB 1.453 38.784 38.000 -1.115 0.000 1.340 89 I HN 0.120 nan 8.210 nan 0.000 0.455 90 R N 5.088 125.308 120.500 -0.466 0.000 2.891 90 R HA 0.085 4.424 4.340 -0.002 0.000 0.248 90 R C 0.090 176.158 176.300 -0.387 0.000 1.439 90 R CA -0.079 55.841 56.100 -0.299 0.000 1.288 90 R CB 0.103 30.289 30.300 -0.190 0.000 1.212 90 R HN 0.691 nan 8.270 nan 0.000 0.605 91 W N 1.767 122.891 121.300 -0.293 0.000 2.341 91 W HA -0.244 4.416 4.660 -0.001 0.000 0.283 91 W C 2.245 178.274 176.519 -0.817 0.000 1.215 91 W CA 0.986 57.966 57.345 -0.609 0.000 1.211 91 W CB 0.126 29.221 29.460 -0.609 0.000 1.131 91 W HN 0.535 nan 8.180 nan 0.000 0.552 92 E N 0.800 120.916 120.200 -0.141 0.000 2.204 92 E HA -0.225 4.124 4.350 -0.002 0.000 0.195 92 E C 1.389 177.968 176.600 -0.035 0.000 0.990 92 E CA 1.604 58.027 56.400 0.039 0.000 0.821 92 E CB -0.540 29.243 29.700 0.138 0.000 0.750 92 E HN 0.303 nan 8.360 nan 0.000 0.477 93 E N 1.109 121.230 120.200 -0.132 0.000 2.047 93 E HA -0.062 4.287 4.350 -0.002 0.000 0.191 93 E C 2.208 178.730 176.600 -0.130 0.000 0.987 93 E CA 1.632 57.963 56.400 -0.114 0.000 0.799 93 E CB -0.147 29.462 29.700 -0.150 0.000 0.752 93 E HN 0.185 nan 8.360 nan 0.000 0.449 94 S N -0.181 115.379 115.700 -0.233 0.000 2.368 94 S HA -0.118 4.351 4.470 -0.002 0.000 0.225 94 S C 1.548 176.083 174.600 -0.109 0.000 1.030 94 S CA 0.849 58.939 58.200 -0.183 0.000 0.999 94 S CB -0.312 62.766 63.200 -0.203 0.000 0.844 94 S HN 0.202 nan 8.310 nan 0.000 0.459 95 F N 2.167 122.019 119.950 -0.162 0.000 2.134 95 F HA -0.090 4.436 4.527 -0.001 0.000 0.299 95 F C 2.765 178.297 175.800 -0.447 0.000 1.097 95 F CA 0.802 58.495 58.000 -0.511 0.000 1.264 95 F CB -1.838 36.960 39.000 -0.337 0.000 1.001 95 F HN 0.140 nan 8.300 nan 0.000 0.479 96 T N 0.918 115.505 114.554 0.055 0.000 2.684 96 T HA -0.183 4.167 4.350 -0.002 0.000 0.267 96 T C 2.238 176.981 174.700 0.070 0.000 1.036 96 T CA 1.701 63.861 62.100 0.099 0.000 1.148 96 T CB -0.474 68.441 68.868 0.079 0.000 0.863 96 T HN 0.168 nan 8.240 nan 0.000 0.436 97 I N 0.444 121.025 120.570 0.019 0.000 2.193 97 I HA -0.084 4.085 4.170 -0.002 0.000 0.240 97 I C 2.364 178.508 176.117 0.046 0.000 1.084 97 I CA 0.643 61.960 61.300 0.028 0.000 1.365 97 I CB -0.458 37.543 38.000 0.002 0.000 1.064 97 I HN 0.156 nan 8.210 nan 0.000 0.410 98 L N 1.022 122.246 121.223 0.001 0.000 1.997 98 L HA -0.268 4.071 4.340 -0.002 0.000 0.216 98 L C 2.232 179.221 176.870 0.198 0.000 1.074 98 L CA 2.223 57.089 54.840 0.044 0.000 0.763 98 L CB -0.845 41.190 42.059 -0.041 0.000 0.890 98 L HN 0.057 nan 8.230 nan 0.000 0.434 99 F N -0.213 119.844 119.950 0.179 0.000 2.325 99 F HA -0.013 4.513 4.527 -0.001 0.000 0.299 99 F C 2.742 178.552 175.800 0.017 0.000 1.090 99 F CA 1.066 59.143 58.000 0.128 0.000 1.392 99 F CB -1.074 38.042 39.000 0.194 0.000 1.053 99 F HN 0.171 nan 8.300 nan 0.000 0.521 100 R N -0.186 120.444 120.500 0.216 0.000 2.120 100 R HA -0.151 4.188 4.340 -0.002 0.000 0.234 100 R C 1.891 178.242 176.300 0.085 0.000 1.123 100 R CA 1.206 57.375 56.100 0.114 0.000 0.975 100 R CB 0.009 30.362 30.300 0.089 0.000 0.866 100 R HN 0.143 nan 8.270 nan 0.000 0.446 101 M N -0.052 119.614 119.600 0.110 0.000 2.334 101 M HA 0.000 4.479 4.480 -0.002 0.000 0.266 101 M C 2.117 178.502 176.300 0.141 0.000 1.082 101 M CA 1.097 56.461 55.300 0.106 0.000 1.141 101 M CB -0.189 32.465 32.600 0.090 0.000 1.380 101 M HN 0.243 nan 8.290 nan 0.000 0.440 102 I N -2.068 118.594 120.570 0.154 0.000 4.154 102 I HA 0.131 4.300 4.170 -0.002 0.000 0.334 102 I C 1.700 177.775 176.117 -0.069 0.000 1.371 102 I CA 0.106 61.518 61.300 0.186 0.000 1.110 102 I CB -0.307 37.841 38.000 0.247 0.000 1.085 102 I HN 0.214 nan 8.210 nan 0.000 0.398 103 E N 1.467 121.401 120.200 -0.442 0.000 2.209 103 E HA -0.267 4.082 4.350 -0.002 0.000 0.196 103 E C 1.908 178.009 176.600 -0.832 0.000 0.993 103 E CA 1.805 57.348 56.400 -1.428 0.000 0.819 103 E CB -0.559 28.581 29.700 -0.933 0.000 0.745 103 E HN 0.454 nan 8.360 nan 0.000 0.477 104 T N -0.857 113.491 114.554 -0.345 0.000 2.962 104 T HA -0.132 4.217 4.350 -0.002 0.000 0.270 104 T C 0.591 175.098 174.700 -0.322 0.000 1.088 104 T CA 0.923 62.840 62.100 -0.304 0.000 1.127 104 T CB -0.297 68.379 68.868 -0.320 0.000 0.883 104 T HN 0.403 nan 8.240 nan 0.000 0.493 105 Y N -0.320 119.931 120.300 -0.081 0.000 2.468 105 Y HA 0.345 4.895 4.550 -0.001 0.000 0.268 105 Y C 1.397 177.409 175.900 0.187 0.000 1.177 105 Y CA -0.891 57.239 58.100 0.049 0.000 1.265 105 Y CB -0.193 38.309 38.460 0.069 0.000 1.103 105 Y HN 0.173 nan 8.280 nan 0.000 0.522 106 F N 0.957 120.969 119.950 0.102 0.000 2.065 106 F HA -0.258 4.268 4.527 -0.002 0.000 0.298 106 F C 1.883 177.703 175.800 0.034 0.000 1.112 106 F CA 1.198 59.227 58.000 0.048 0.000 1.212 106 F CB -0.928 38.061 39.000 -0.018 0.000 0.975 106 F HN 0.153 nan 8.300 nan 0.000 0.476 107 D N 0.191 120.717 120.400 0.210 0.000 2.104 107 D HA -0.166 4.473 4.640 -0.002 0.000 0.194 107 D C 1.896 178.256 176.300 0.100 0.000 0.994 107 D CA 1.578 55.638 54.000 0.100 0.000 0.830 107 D CB -0.528 40.300 40.800 0.047 0.000 0.959 107 D HN 0.217 nan 8.370 nan 0.000 0.452 108 D N 0.217 120.690 120.400 0.122 0.000 2.097 108 D HA -0.083 4.556 4.640 -0.002 0.000 0.195 108 D C 2.411 178.791 176.300 0.134 0.000 0.989 108 D CA 0.360 54.434 54.000 0.124 0.000 0.827 108 D CB -0.431 40.466 40.800 0.161 0.000 0.966 108 D HN 0.201 nan 8.370 nan 0.000 0.456 109 L N -0.056 121.275 121.223 0.180 0.000 2.012 109 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 109 L C 2.445 179.397 176.870 0.137 0.000 1.073 109 L CA 0.884 55.818 54.840 0.157 0.000 0.748 109 L CB -0.361 41.822 42.059 0.208 0.000 0.891 109 L HN 0.057 nan 8.230 nan 0.000 0.431 110 M N 0.216 119.899 119.600 0.138 0.000 2.082 110 M HA -0.253 4.227 4.480 -0.002 0.000 0.258 110 M C 2.107 178.507 176.300 0.167 0.000 1.071 110 M CA 2.010 57.399 55.300 0.149 0.000 1.103 110 M CB -0.369 32.263 32.600 0.053 0.000 1.307 110 M HN 0.083 nan 8.290 nan 0.000 0.409 111 I N -0.439 120.191 120.570 0.100 0.000 2.113 111 I HA -0.309 3.860 4.170 -0.002 0.000 0.238 111 I C 2.337 178.489 176.117 0.057 0.000 1.070 111 I CA 1.836 63.181 61.300 0.075 0.000 1.332 111 I CB -0.971 37.060 38.000 0.051 0.000 1.044 111 I HN 0.435 nan 8.210 nan 0.000 0.402 112 D N 1.151 121.580 120.400 0.048 0.000 2.190 112 D HA -0.190 4.449 4.640 -0.002 0.000 0.200 112 D C 2.165 178.440 176.300 -0.043 0.000 0.992 112 D CA 1.574 55.583 54.000 0.015 0.000 0.854 112 D CB 0.149 40.967 40.800 0.030 0.000 0.936 112 D HN 0.320 nan 8.370 nan 0.000 0.462 113 L N -1.264 119.914 121.223 -0.074 0.000 2.130 113 L HA -0.053 4.286 4.340 -0.002 0.000 0.200 113 L C 1.069 177.654 176.870 -0.475 0.000 1.075 113 L CA 0.464 55.109 54.840 -0.324 0.000 0.768 113 L CB -0.113 41.669 42.059 -0.461 0.000 0.933 113 L HN -0.032 nan 8.230 nan 0.000 0.451 114 Y N 0.015 120.304 120.300 -0.017 0.000 2.774 114 Y HA 0.467 5.016 4.550 -0.002 0.000 0.305 114 Y C 0.794 176.684 175.900 -0.017 0.000 1.067 114 Y CA -0.683 57.404 58.100 -0.021 0.000 1.304 114 Y CB 0.010 38.451 38.460 -0.031 0.000 1.209 114 Y HN -0.060 nan 8.280 nan 0.000 0.543 115 G N 0.000 108.842 108.800 0.069 0.000 5.446 115 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 115 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 115 G CA 0.000 45.129 45.100 0.048 0.000 0.502 115 G HN 0.000 nan 8.290 nan 0.000 0.925