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 2nu5_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLTHRKFGGS GGSPFSGLSS IAVRSGSYLD AIIIDGVHHG GSGGNLSPTF DATA SEQUENCE TFGSGEYISN MTIRSGDYID NISFETNMGR RFGPYGGSGG SANTLSNVKV DATA SEQUENCE IQINGSAGDY LDSLDIYYEQ Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.617 174.600 0.028 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 2 L N 2.907 124.148 121.223 0.031 0.000 2.331 2 L HA 0.777 5.123 4.340 0.011 0.000 0.278 2 L C 0.297 177.177 176.870 0.016 0.000 1.106 2 L CA 1.056 55.929 54.840 0.055 0.000 0.824 2 L CB 1.069 43.185 42.059 0.095 0.000 1.142 2 L HN 0.777 nan 8.230 nan 0.000 0.443 3 T N 3.744 118.315 114.554 0.028 0.000 2.804 3 T HA 0.528 4.884 4.350 0.011 0.000 0.290 3 T C -1.648 173.106 174.700 0.091 0.000 1.099 3 T CA -0.476 61.646 62.100 0.037 0.000 1.011 3 T CB 0.811 69.690 68.868 0.017 0.000 1.291 3 T HN 0.847 nan 8.240 nan 0.000 0.523 4 H N 1.435 120.478 119.070 -0.046 0.000 3.012 4 H HA 0.605 5.168 4.556 0.010 0.000 0.367 4 H C -1.541 173.740 175.328 -0.078 0.000 1.211 4 H CA -0.734 55.284 56.048 -0.050 0.000 1.139 4 H CB 1.724 31.451 29.762 -0.058 0.000 1.838 4 H HN 0.637 nan 8.280 nan 0.000 0.550 5 R N 2.625 122.702 120.500 -0.705 0.000 2.621 5 R HA 0.284 4.631 4.340 0.011 0.000 0.284 5 R C -0.893 174.818 176.300 -0.981 0.000 0.998 5 R CA -0.909 54.718 56.100 -0.789 0.000 0.895 5 R CB 2.787 32.766 30.300 -0.536 0.000 1.195 5 R HN 0.615 nan 8.270 nan 0.000 0.450 6 K N 2.870 122.751 120.400 -0.866 0.000 2.138 6 K HA 0.460 4.787 4.320 0.011 0.000 0.263 6 K C -1.329 174.889 176.600 -0.636 0.000 0.965 6 K CA -0.285 55.700 56.287 -0.504 0.000 0.868 6 K CB 0.778 33.149 32.500 -0.216 0.000 1.083 6 K HN 0.289 nan 8.250 nan 0.000 0.443 7 F N 1.140 121.039 119.950 -0.084 0.000 2.565 7 F HA 0.595 5.129 4.527 0.012 0.000 0.313 7 F C 0.642 176.426 175.800 -0.026 0.000 1.091 7 F CA 0.061 58.031 58.000 -0.051 0.000 0.915 7 F CB 2.357 41.331 39.000 -0.044 0.000 1.208 7 F HN 0.843 nan 8.300 nan 0.000 0.453 8 G N 0.637 109.530 108.800 0.155 0.000 2.447 8 G HA2 0.371 4.338 3.960 0.011 0.000 0.220 8 G HA3 0.371 4.338 3.960 0.011 0.000 0.220 8 G C -0.484 174.448 174.900 0.054 0.000 1.261 8 G CA -0.510 44.649 45.100 0.099 0.000 1.000 8 G HN 1.180 nan 8.290 nan 0.000 0.515 9 G N -1.954 106.875 108.800 0.047 0.000 2.795 9 G HA2 0.602 4.568 3.960 0.011 0.000 0.267 9 G HA3 0.602 4.568 3.960 0.011 0.000 0.267 9 G C 0.985 175.902 174.900 0.028 0.000 1.362 9 G CA 1.000 46.119 45.100 0.032 0.000 1.048 9 G HN 1.415 nan 8.290 nan 0.000 0.547 10 S N -0.840 114.874 115.700 0.023 0.000 2.535 10 S HA 0.240 4.716 4.470 0.011 0.000 0.214 10 S C 1.256 175.871 174.600 0.025 0.000 0.980 10 S CA 0.188 58.399 58.200 0.019 0.000 0.907 10 S CB 0.283 63.492 63.200 0.014 0.000 0.790 10 S HN 0.837 nan 8.310 nan 0.000 0.510 11 G N 0.519 109.338 108.800 0.032 0.000 2.563 11 G HA2 0.548 4.515 3.960 0.011 0.000 0.283 11 G HA3 0.548 4.515 3.960 0.011 0.000 0.283 11 G C 0.430 175.359 174.900 0.049 0.000 1.309 11 G CA 0.017 45.139 45.100 0.037 0.000 1.022 11 G HN 0.699 nan 8.290 nan 0.000 0.501 12 G N -1.558 107.274 108.800 0.054 0.000 2.828 12 G HA2 0.118 4.084 3.960 0.011 0.000 0.463 12 G HA3 0.118 4.084 3.960 0.011 0.000 0.463 12 G C -0.096 174.847 174.900 0.072 0.000 1.394 12 G CA 0.013 45.157 45.100 0.072 0.000 0.862 12 G HN 1.371 nan 8.290 nan 0.000 0.540 13 S N 1.934 117.693 115.700 0.097 0.000 2.509 13 S HA 0.746 5.222 4.470 0.011 0.000 0.297 13 S C -1.518 173.161 174.600 0.132 0.000 1.118 13 S CA -0.507 57.753 58.200 0.099 0.000 1.074 13 S CB 1.754 65.013 63.200 0.099 0.000 1.038 13 S HN 0.871 nan 8.310 nan 0.000 0.498 14 P HA 0.404 nan 4.420 nan 0.000 0.271 14 P C -1.040 176.333 177.300 0.122 0.000 1.218 14 P CA -0.313 62.803 63.100 0.027 0.000 0.780 14 P CB 0.228 31.923 31.700 -0.008 0.000 0.901 15 F N -1.404 118.572 119.950 0.044 0.000 2.629 15 F HA 0.725 5.259 4.527 0.010 0.000 0.316 15 F C -0.703 175.117 175.800 0.033 0.000 1.081 15 F CA -1.280 56.746 58.000 0.044 0.000 0.954 15 F CB 1.375 40.400 39.000 0.041 0.000 1.337 15 F HN 0.322 nan 8.300 nan 0.000 0.474 16 S N -0.081 115.774 115.700 0.258 0.000 2.536 16 S HA 0.551 5.028 4.470 0.011 0.000 0.298 16 S C 0.839 175.598 174.600 0.264 0.000 1.083 16 S CA -0.079 58.200 58.200 0.132 0.000 0.995 16 S CB 1.282 64.491 63.200 0.016 0.000 1.058 16 S HN 1.242 nan 8.310 nan 0.000 0.488 17 G N 2.295 111.205 108.800 0.183 0.000 2.470 17 G HA2 -0.015 3.951 3.960 0.011 0.000 0.220 17 G HA3 -0.015 3.951 3.960 0.011 0.000 0.220 17 G C 0.406 175.360 174.900 0.090 0.000 1.121 17 G CA 0.468 45.662 45.100 0.157 0.000 0.766 17 G HN 0.580 nan 8.290 nan 0.000 0.553 18 L N 1.030 122.271 121.223 0.029 0.000 2.261 18 L HA 0.604 4.950 4.340 0.011 0.000 0.289 18 L C 1.124 178.036 176.870 0.069 0.000 1.059 18 L CA 0.058 54.895 54.840 -0.005 0.000 0.816 18 L CB 1.534 43.503 42.059 -0.150 0.000 1.191 18 L HN -0.047 nan 8.230 nan 0.000 0.431 19 S N 2.279 118.101 115.700 0.203 0.000 2.599 19 S HA 0.312 4.788 4.470 0.011 0.000 0.236 19 S C 0.401 175.264 174.600 0.438 0.000 1.077 19 S CA 0.490 58.872 58.200 0.303 0.000 0.906 19 S CB 0.139 63.446 63.200 0.177 0.000 0.804 19 S HN 0.826 nan 8.310 nan 0.000 0.497 20 S N 0.571 116.477 115.700 0.342 0.000 2.579 20 S HA 0.755 5.232 4.470 0.011 0.000 0.272 20 S C -1.464 173.274 174.600 0.229 0.000 1.141 20 S CA -0.828 57.526 58.200 0.255 0.000 0.843 20 S CB 1.593 64.873 63.200 0.134 0.000 1.122 20 S HN 0.154 nan 8.310 nan 0.000 0.468 21 I N 1.238 121.894 120.570 0.143 0.000 2.569 21 I HA 0.792 4.969 4.170 0.011 0.000 0.290 21 I C -0.063 176.030 176.117 -0.041 0.000 1.088 21 I CA -0.480 60.838 61.300 0.030 0.000 1.047 21 I CB 1.378 39.344 38.000 -0.056 0.000 1.237 21 I HN 1.141 nan 8.210 nan 0.000 0.421 22 A N 5.666 128.515 122.820 0.049 0.000 2.532 22 A HA 0.963 5.290 4.320 0.011 0.000 0.290 22 A C -0.992 176.697 177.584 0.175 0.000 1.143 22 A CA -0.544 51.590 52.037 0.161 0.000 0.728 22 A CB 2.298 21.372 19.000 0.123 0.000 1.317 22 A HN 0.678 nan 8.150 nan 0.000 0.414 23 V N -2.114 117.907 119.914 0.178 0.000 3.130 23 V HA 0.794 4.920 4.120 0.011 0.000 0.310 23 V C -0.732 175.362 176.094 -0.001 0.000 1.158 23 V CA -1.117 61.241 62.300 0.096 0.000 1.029 23 V CB 1.849 33.774 31.823 0.169 0.000 1.057 23 V HN 0.908 nan 8.190 nan 0.000 0.436 24 R N 1.736 122.247 120.500 0.018 0.000 2.393 24 R HA 0.811 5.158 4.340 0.011 0.000 0.310 24 R C -0.476 175.846 176.300 0.037 0.000 0.968 24 R CA -0.098 56.016 56.100 0.023 0.000 0.867 24 R CB 1.894 32.243 30.300 0.082 0.000 1.124 24 R HN 1.131 nan 8.270 nan 0.000 0.450 25 S N 0.253 115.962 115.700 0.015 0.000 2.556 25 S HA 0.777 5.254 4.470 0.011 0.000 0.271 25 S C -0.246 174.368 174.600 0.023 0.000 1.135 25 S CA -0.460 57.766 58.200 0.042 0.000 0.858 25 S CB 2.410 65.650 63.200 0.067 0.000 1.114 25 S HN 0.675 nan 8.310 nan 0.000 0.468 26 G N 1.030 109.831 108.800 0.002 0.000 3.193 26 G HA2 0.362 4.328 3.960 0.011 0.000 0.186 26 G HA3 0.362 4.328 3.960 0.011 0.000 0.186 26 G C 0.954 175.797 174.900 -0.095 0.000 1.536 26 G CA 0.248 45.322 45.100 -0.043 0.000 0.943 26 G HN 1.271 nan 8.290 nan 0.000 0.781 27 S N -0.544 115.013 115.700 -0.239 0.000 2.436 27 S HA 0.242 4.718 4.470 0.011 0.000 0.228 27 S C 0.518 174.939 174.600 -0.300 0.000 1.014 27 S CA 0.703 58.693 58.200 -0.351 0.000 0.950 27 S CB -0.283 62.563 63.200 -0.590 0.000 0.784 27 S HN 0.304 nan 8.310 nan 0.000 0.504 28 Y N -0.129 120.104 120.300 -0.111 0.000 2.686 28 Y HA 0.687 5.243 4.550 0.010 0.000 0.330 28 Y C -0.307 175.558 175.900 -0.058 0.000 1.082 28 Y CA -2.538 55.485 58.100 -0.127 0.000 1.158 28 Y CB -0.043 38.202 38.460 -0.358 0.000 1.333 28 Y HN -0.073 nan 8.280 nan 0.000 0.519 29 L N 1.850 123.184 121.223 0.185 0.000 2.342 29 L HA 0.221 4.568 4.340 0.011 0.000 0.285 29 L C 0.416 177.378 176.870 0.153 0.000 1.095 29 L CA 0.150 55.077 54.840 0.145 0.000 0.843 29 L CB -0.050 42.097 42.059 0.146 0.000 1.201 29 L HN 0.609 nan 8.230 nan 0.000 0.445 30 D N 2.207 122.706 120.400 0.166 0.000 2.178 30 D HA 0.147 4.793 4.640 0.011 0.000 0.202 30 D C 0.419 176.810 176.300 0.151 0.000 0.974 30 D CA 1.298 55.444 54.000 0.245 0.000 0.841 30 D CB 0.322 41.254 40.800 0.220 0.000 0.953 30 D HN 0.612 nan 8.370 nan 0.000 0.478 31 A N -0.452 122.407 122.820 0.066 0.000 2.608 31 A HA 0.601 4.927 4.320 0.011 0.000 0.292 31 A C -1.780 175.785 177.584 -0.032 0.000 1.066 31 A CA -0.666 51.330 52.037 -0.068 0.000 0.676 31 A CB 1.011 19.797 19.000 -0.355 0.000 1.277 31 A HN 0.095 nan 8.150 nan 0.000 0.413 32 I N 0.867 121.420 120.570 -0.027 0.000 2.509 32 I HA 0.708 4.884 4.170 0.011 0.000 0.293 32 I C -1.634 174.493 176.117 0.016 0.000 1.020 32 I CA -1.248 60.079 61.300 0.046 0.000 1.088 32 I CB 1.446 39.513 38.000 0.111 0.000 1.267 32 I HN 0.509 nan 8.210 nan 0.000 0.430 33 I N 8.308 128.900 120.570 0.037 0.000 2.382 33 I HA 0.391 4.568 4.170 0.011 0.000 0.285 33 I C -0.608 175.565 176.117 0.094 0.000 1.007 33 I CA 0.000 61.321 61.300 0.034 0.000 1.142 33 I CB 1.271 39.296 38.000 0.041 0.000 1.289 33 I HN 0.336 nan 8.210 nan 0.000 0.453 34 I N 5.674 126.325 120.570 0.136 0.000 2.362 34 I HA 0.294 4.470 4.170 0.011 0.000 0.289 34 I C -0.345 175.849 176.117 0.127 0.000 0.994 34 I CA -0.584 60.806 61.300 0.150 0.000 1.158 34 I CB 1.252 39.364 38.000 0.187 0.000 1.315 34 I HN 0.559 nan 8.210 nan 0.000 0.451 35 D N 5.340 125.813 120.400 0.122 0.000 2.737 35 D HA -0.212 4.434 4.640 0.011 0.000 0.233 35 D C 1.144 177.488 176.300 0.074 0.000 1.155 35 D CA 1.630 55.691 54.000 0.102 0.000 0.667 35 D CB -1.120 39.738 40.800 0.097 0.000 1.060 35 D HN 1.141 nan 8.370 nan 0.000 0.427 36 G N -2.391 106.449 108.800 0.068 0.000 2.179 36 G HA2 -0.303 3.663 3.960 0.011 0.000 0.260 36 G HA3 -0.303 3.663 3.960 0.011 0.000 0.260 36 G C 0.332 175.249 174.900 0.028 0.000 0.977 36 G CA 0.225 45.354 45.100 0.048 0.000 0.641 36 G HN 0.652 nan 8.290 nan 0.000 0.533 37 V N 1.016 120.936 119.914 0.010 0.000 2.383 37 V HA 0.485 4.612 4.120 0.011 0.000 0.275 37 V C 0.480 176.426 176.094 -0.246 0.000 1.036 37 V CA -0.753 61.495 62.300 -0.087 0.000 0.889 37 V CB 1.344 33.132 31.823 -0.059 0.000 0.985 37 V HN 0.455 nan 8.190 nan 0.000 0.459 38 H N 4.941 123.820 119.070 -0.317 0.000 2.690 38 H HA 0.339 4.899 4.556 0.006 0.000 0.314 38 H C -0.432 174.614 175.328 -0.470 0.000 1.069 38 H CA -0.050 55.840 56.048 -0.262 0.000 1.436 38 H CB 0.272 29.959 29.762 -0.125 0.000 1.462 38 H HN 0.696 nan 8.280 nan 0.000 0.511 39 H N 4.232 123.187 119.070 -0.193 0.000 2.800 39 H HA 0.450 5.010 4.556 0.007 0.000 0.322 39 H C 0.485 175.722 175.328 -0.152 0.000 0.979 39 H CA 0.085 56.089 56.048 -0.073 0.000 1.277 39 H CB 1.276 31.024 29.762 -0.023 0.000 1.484 39 H HN 1.062 nan 8.280 nan 0.000 0.512 40 G N 1.680 110.529 108.800 0.081 0.000 2.280 40 G HA2 0.102 4.069 3.960 0.011 0.000 0.277 40 G HA3 0.102 4.069 3.960 0.011 0.000 0.277 40 G C -0.158 174.863 174.900 0.201 0.000 1.288 40 G CA -0.403 44.745 45.100 0.081 0.000 1.075 40 G HN 0.775 nan 8.290 nan 0.000 0.480 41 G N -1.347 107.557 108.800 0.173 0.000 2.583 41 G HA2 0.631 4.597 3.960 0.011 0.000 0.280 41 G HA3 0.631 4.597 3.960 0.011 0.000 0.280 41 G C 1.230 176.274 174.900 0.239 0.000 1.376 41 G CA 1.198 46.388 45.100 0.150 0.000 1.043 41 G HN 1.871 nan 8.290 nan 0.000 0.538 42 S N -1.527 114.239 115.700 0.109 0.000 2.523 42 S HA 0.322 4.799 4.470 0.011 0.000 0.217 42 S C 1.252 175.902 174.600 0.082 0.000 0.996 42 S CA 0.328 58.574 58.200 0.076 0.000 0.921 42 S CB 0.192 63.397 63.200 0.007 0.000 0.829 42 S HN 0.863 nan 8.310 nan 0.000 0.495 43 G N 0.829 109.692 108.800 0.104 0.000 2.611 43 G HA2 0.496 4.462 3.960 0.011 0.000 0.273 43 G HA3 0.496 4.462 3.960 0.011 0.000 0.273 43 G C 0.699 175.661 174.900 0.104 0.000 1.305 43 G CA -0.018 45.147 45.100 0.109 0.000 1.010 43 G HN 1.230 nan 8.290 nan 0.000 0.509 44 G N -0.764 108.083 108.800 0.078 0.000 2.749 44 G HA2 -0.194 3.772 3.960 0.011 0.000 0.242 44 G HA3 -0.194 3.772 3.960 0.011 0.000 0.242 44 G C -0.288 174.632 174.900 0.034 0.000 1.364 44 G CA 0.175 45.304 45.100 0.049 0.000 0.888 44 G HN 1.018 nan 8.290 nan 0.000 0.566 45 N N -1.125 117.583 118.700 0.013 0.000 2.370 45 N HA 0.561 5.308 4.740 0.011 0.000 0.303 45 N C -0.349 175.143 175.510 -0.029 0.000 1.103 45 N CA -0.838 52.210 53.050 -0.004 0.000 0.848 45 N CB 1.989 40.469 38.487 -0.012 0.000 1.235 45 N HN 0.631 nan 8.380 nan 0.000 0.496 46 L N 1.932 123.141 121.223 -0.024 0.000 2.319 46 L HA 0.323 4.670 4.340 0.011 0.000 0.280 46 L C 0.289 177.098 176.870 -0.102 0.000 1.099 46 L CA 0.092 54.911 54.840 -0.035 0.000 0.828 46 L CB 0.189 42.251 42.059 0.004 0.000 1.150 46 L HN 0.733 nan 8.230 nan 0.000 0.442 47 S N 6.217 121.801 115.700 -0.194 0.000 2.645 47 S HA 0.637 5.113 4.470 0.011 0.000 0.266 47 S C -2.366 172.185 174.600 -0.082 0.000 1.258 47 S CA -1.078 56.919 58.200 -0.337 0.000 0.990 47 S CB 0.382 63.116 63.200 -0.777 0.000 0.967 47 S HN 0.617 nan 8.310 nan 0.000 0.556 48 P HA 0.185 nan 4.420 nan 0.000 0.270 48 P C -0.523 176.900 177.300 0.204 0.000 1.223 48 P CA -0.199 62.958 63.100 0.095 0.000 0.785 48 P CB -0.097 31.680 31.700 0.128 0.000 0.923 49 T N 2.074 116.720 114.554 0.153 0.000 2.817 49 T HA 0.276 4.632 4.350 0.011 0.000 0.293 49 T C -0.255 174.543 174.700 0.163 0.000 0.964 49 T CA 0.114 62.307 62.100 0.155 0.000 1.085 49 T CB -0.225 68.689 68.868 0.078 0.000 0.921 49 T HN 0.188 nan 8.240 nan 0.000 0.502 50 F N 3.104 123.059 119.950 0.009 0.000 2.410 50 F HA 0.434 4.966 4.527 0.009 0.000 0.349 50 F C 0.235 175.913 175.800 -0.202 0.000 1.117 50 F CA -0.387 57.559 58.000 -0.091 0.000 1.104 50 F CB 0.945 39.836 39.000 -0.181 0.000 1.122 50 F HN 0.392 nan 8.300 nan 0.000 0.483 51 T N 7.071 121.254 114.554 -0.618 0.000 2.809 51 T HA 0.385 4.741 4.350 0.011 0.000 0.284 51 T C -0.673 173.758 174.700 -0.447 0.000 0.992 51 T CA -0.296 61.611 62.100 -0.323 0.000 0.957 51 T CB 0.357 69.133 68.868 -0.154 0.000 0.942 51 T HN 0.244 nan 8.240 nan 0.000 0.439 52 F N 1.981 121.971 119.950 0.066 0.000 2.471 52 F HA 0.470 5.003 4.527 0.009 0.000 0.353 52 F C 1.492 177.324 175.800 0.053 0.000 1.113 52 F CA 0.019 58.100 58.000 0.136 0.000 1.262 52 F CB 0.444 39.566 39.000 0.202 0.000 1.146 52 F HN 0.660 nan 8.300 nan 0.000 0.578 53 G N 0.733 109.656 108.800 0.206 0.000 2.563 53 G HA2 0.278 4.244 3.960 0.011 0.000 0.283 53 G HA3 0.278 4.244 3.960 0.011 0.000 0.283 53 G C -0.478 174.530 174.900 0.181 0.000 1.309 53 G CA -0.711 44.473 45.100 0.139 0.000 1.022 53 G HN 0.628 nan 8.290 nan 0.000 0.501 54 S N -1.079 114.700 115.700 0.133 0.000 2.537 54 S HA 0.392 4.868 4.470 0.011 0.000 0.286 54 S C 1.553 176.235 174.600 0.136 0.000 1.299 54 S CA 1.145 59.425 58.200 0.133 0.000 1.067 54 S CB -0.141 63.121 63.200 0.103 0.000 0.864 54 S HN 2.200 nan 8.310 nan 0.000 0.494 55 G N 3.120 112.011 108.800 0.152 0.000 2.184 55 G HA2 -0.253 3.713 3.960 0.011 0.000 0.264 55 G HA3 -0.253 3.713 3.960 0.011 0.000 0.264 55 G C -0.084 174.942 174.900 0.210 0.000 0.975 55 G CA 0.543 45.744 45.100 0.168 0.000 0.642 55 G HN 0.797 nan 8.290 nan 0.000 0.536 56 E N -0.035 120.295 120.200 0.218 0.000 2.216 56 E HA 0.666 5.022 4.350 0.011 0.000 0.279 56 E C -0.143 176.636 176.600 0.299 0.000 0.997 56 E CA -1.157 55.366 56.400 0.205 0.000 0.817 56 E CB 0.654 30.546 29.700 0.320 0.000 1.096 56 E HN 0.617 nan 8.360 nan 0.000 0.393 57 Y N 0.888 121.305 120.300 0.195 0.000 2.638 57 Y HA 0.463 5.019 4.550 0.010 0.000 0.335 57 Y C -0.921 175.040 175.900 0.102 0.000 1.155 57 Y CA -1.354 56.758 58.100 0.020 0.000 1.046 57 Y CB 0.401 38.825 38.460 -0.060 0.000 1.303 57 Y HN 0.291 nan 8.280 nan 0.000 0.460 58 I N 2.698 123.357 120.570 0.148 0.000 2.517 58 I HA 0.090 4.266 4.170 0.011 0.000 0.285 58 I C 0.750 176.987 176.117 0.200 0.000 1.106 58 I CA 0.565 61.896 61.300 0.052 0.000 1.402 58 I CB 1.140 38.987 38.000 -0.254 0.000 1.399 58 I HN 0.861 nan 8.210 nan 0.000 0.535 59 S N 4.006 119.807 115.700 0.169 0.000 2.505 59 S HA 0.258 4.735 4.470 0.011 0.000 0.216 59 S C 0.439 175.118 174.600 0.132 0.000 1.018 59 S CA -0.360 57.968 58.200 0.214 0.000 0.911 59 S CB 0.244 63.541 63.200 0.161 0.000 0.818 59 S HN 0.670 nan 8.310 nan 0.000 0.497 60 N N 0.669 119.431 118.700 0.104 0.000 2.324 60 N HA 0.501 5.247 4.740 0.011 0.000 0.285 60 N C -1.898 173.668 175.510 0.093 0.000 1.076 60 N CA -0.175 52.920 53.050 0.074 0.000 0.864 60 N CB 2.101 40.633 38.487 0.075 0.000 1.632 60 N HN 0.274 nan 8.380 nan 0.000 0.478 61 M N 0.967 120.595 119.600 0.047 0.000 2.371 61 M HA 0.325 4.811 4.480 0.011 0.000 0.287 61 M C -1.662 174.663 176.300 0.041 0.000 1.149 61 M CA -0.278 55.071 55.300 0.082 0.000 0.929 61 M CB 2.213 34.828 32.600 0.025 0.000 1.683 61 M HN 0.344 nan 8.290 nan 0.000 0.470 62 T N 5.390 119.983 114.554 0.065 0.000 2.809 62 T HA 0.641 4.997 4.350 0.011 0.000 0.284 62 T C -0.773 173.957 174.700 0.050 0.000 0.992 62 T CA -0.380 61.741 62.100 0.035 0.000 0.957 62 T CB 0.789 69.669 68.868 0.020 0.000 0.942 62 T HN 0.502 nan 8.240 nan 0.000 0.439 63 I N 3.345 123.934 120.570 0.032 0.000 2.418 63 I HA 0.440 4.617 4.170 0.011 0.000 0.287 63 I C 0.254 176.390 176.117 0.031 0.000 1.008 63 I CA -0.877 60.450 61.300 0.044 0.000 1.104 63 I CB 1.691 39.712 38.000 0.035 0.000 1.264 63 I HN 0.296 nan 8.210 nan 0.000 0.438 64 R N 4.387 124.912 120.500 0.041 0.000 2.312 64 R HA 0.664 5.011 4.340 0.011 0.000 0.311 64 R C -0.499 175.823 176.300 0.037 0.000 1.004 64 R CA -0.427 55.694 56.100 0.033 0.000 0.902 64 R CB 1.784 32.107 30.300 0.039 0.000 1.073 64 R HN 0.795 nan 8.270 nan 0.000 0.457 65 S N 0.187 115.897 115.700 0.017 0.000 2.570 65 S HA 0.782 5.259 4.470 0.011 0.000 0.270 65 S C -0.309 174.273 174.600 -0.030 0.000 1.149 65 S CA -0.415 57.786 58.200 0.001 0.000 0.837 65 S CB 2.342 65.544 63.200 0.002 0.000 1.124 65 S HN 0.670 nan 8.310 nan 0.000 0.465 66 G N 0.427 109.181 108.800 -0.076 0.000 3.481 66 G HA2 0.353 4.320 3.960 0.011 0.000 0.180 66 G HA3 0.353 4.320 3.960 0.011 0.000 0.180 66 G C -0.387 174.396 174.900 -0.195 0.000 1.345 66 G CA -0.062 44.967 45.100 -0.119 0.000 1.104 66 G HN 0.581 nan 8.290 nan 0.000 0.749 67 D N -0.350 119.832 120.400 -0.364 0.000 2.219 67 D HA 0.125 4.771 4.640 0.011 0.000 0.205 67 D C 0.058 176.003 176.300 -0.592 0.000 0.970 67 D CA 1.180 54.844 54.000 -0.561 0.000 0.851 67 D CB 0.123 40.399 40.800 -0.875 0.000 0.943 67 D HN 0.211 nan 8.370 nan 0.000 0.488 68 Y N -0.693 119.495 120.300 -0.186 0.000 2.773 68 Y HA 0.386 4.943 4.550 0.012 0.000 0.323 68 Y C 0.309 176.129 175.900 -0.134 0.000 1.183 68 Y CA -1.504 56.482 58.100 -0.190 0.000 1.144 68 Y CB 0.690 38.894 38.460 -0.428 0.000 1.340 68 Y HN -0.329 nan 8.280 nan 0.000 0.531 69 I N 1.885 122.522 120.570 0.111 0.000 2.337 69 I HA 0.108 4.285 4.170 0.011 0.000 0.291 69 I C 0.041 176.219 176.117 0.102 0.000 1.046 69 I CA -0.329 61.022 61.300 0.085 0.000 1.324 69 I CB 0.466 38.526 38.000 0.101 0.000 1.409 69 I HN 0.706 nan 8.210 nan 0.000 0.494 70 D N 4.060 124.525 120.400 0.108 0.000 2.213 70 D HA -0.008 4.639 4.640 0.011 0.000 0.205 70 D C 0.647 177.038 176.300 0.151 0.000 0.961 70 D CA 1.055 55.168 54.000 0.188 0.000 0.853 70 D CB 0.341 41.241 40.800 0.166 0.000 0.967 70 D HN 0.455 nan 8.370 nan 0.000 0.496 71 N N -0.238 118.531 118.700 0.114 0.000 2.710 71 N HA 0.273 5.020 4.740 0.011 0.000 0.257 71 N C -2.094 173.480 175.510 0.107 0.000 1.140 71 N CA -0.505 52.605 53.050 0.100 0.000 0.953 71 N CB 1.511 40.033 38.487 0.058 0.000 1.664 71 N HN -0.007 nan 8.380 nan 0.000 0.497 72 I N 1.487 122.138 120.570 0.135 0.000 2.647 72 I HA 0.556 4.733 4.170 0.011 0.000 0.295 72 I C -0.802 175.387 176.117 0.120 0.000 1.078 72 I CA -0.291 61.111 61.300 0.169 0.000 1.048 72 I CB 1.784 39.954 38.000 0.284 0.000 1.239 72 I HN 0.666 nan 8.210 nan 0.000 0.421 73 S N 6.078 121.840 115.700 0.104 0.000 2.569 73 S HA 0.845 5.322 4.470 0.011 0.000 0.280 73 S C -0.985 173.709 174.600 0.157 0.000 1.111 73 S CA -0.552 57.652 58.200 0.007 0.000 0.887 73 S CB 2.043 65.189 63.200 -0.091 0.000 1.095 73 S HN 0.667 nan 8.310 nan 0.000 0.476 74 F N -0.912 119.081 119.950 0.071 0.000 2.711 74 F HA 0.867 5.400 4.527 0.010 0.000 0.313 74 F C -1.020 174.766 175.800 -0.024 0.000 1.141 74 F CA -0.946 57.066 58.000 0.019 0.000 0.941 74 F CB 1.167 40.178 39.000 0.018 0.000 1.349 74 F HN 0.814 nan 8.300 nan 0.000 0.464 75 E N 0.715 121.126 120.200 0.351 0.000 2.293 75 E HA 0.545 4.901 4.350 0.011 0.000 0.270 75 E C -1.190 175.561 176.600 0.252 0.000 0.879 75 E CA -0.844 55.683 56.400 0.213 0.000 0.756 75 E CB 2.289 32.053 29.700 0.106 0.000 1.208 75 E HN 0.952 nan 8.360 nan 0.000 0.428 76 T N 0.378 115.059 114.554 0.212 0.000 2.912 76 T HA 0.180 4.536 4.350 0.011 0.000 0.280 76 T C 1.208 175.911 174.700 0.004 0.000 0.989 76 T CA -0.472 61.717 62.100 0.149 0.000 0.995 76 T CB 0.901 69.930 68.868 0.268 0.000 1.077 76 T HN 0.600 nan 8.240 nan 0.000 0.531 77 N N 0.885 119.462 118.700 -0.204 0.000 2.453 77 N HA -0.116 4.631 4.740 0.011 0.000 0.183 77 N C 1.248 176.686 175.510 -0.119 0.000 1.041 77 N CA 0.884 53.772 53.050 -0.269 0.000 0.900 77 N CB -0.453 37.596 38.487 -0.731 0.000 0.961 77 N HN 0.609 nan 8.380 nan 0.000 0.443 78 M N -0.536 119.033 119.600 -0.052 0.000 2.494 78 M HA 0.226 4.712 4.480 0.011 0.000 0.232 78 M C 0.923 177.252 176.300 0.048 0.000 1.137 78 M CA 0.545 55.854 55.300 0.016 0.000 1.012 78 M CB -0.275 32.355 32.600 0.049 0.000 1.567 78 M HN 0.368 nan 8.290 nan 0.000 0.486 79 G N 1.922 110.754 108.800 0.054 0.000 2.148 79 G HA2 -0.241 3.725 3.960 0.011 0.000 0.254 79 G HA3 -0.241 3.725 3.960 0.011 0.000 0.254 79 G C 0.125 175.076 174.900 0.086 0.000 0.981 79 G CA -0.048 45.087 45.100 0.057 0.000 0.670 79 G HN 0.452 nan 8.290 nan 0.000 0.528 80 R N -0.189 120.398 120.500 0.145 0.000 2.500 80 R HA 0.681 5.028 4.340 0.011 0.000 0.275 80 R C 0.458 176.852 176.300 0.158 0.000 1.051 80 R CA -0.370 55.855 56.100 0.209 0.000 1.088 80 R CB 0.898 31.427 30.300 0.382 0.000 1.063 80 R HN 0.263 nan 8.270 nan 0.000 0.511 81 R N 1.080 121.641 120.500 0.102 0.000 2.807 81 R HA 0.418 4.765 4.340 0.011 0.000 0.276 81 R C -1.321 174.865 176.300 -0.190 0.000 0.979 81 R CA -0.795 55.257 56.100 -0.081 0.000 0.928 81 R CB 1.863 32.114 30.300 -0.082 0.000 1.191 81 R HN 0.415 nan 8.270 nan 0.000 0.471 82 F N 0.874 120.360 119.950 -0.773 0.000 2.539 82 F HA 0.542 5.075 4.527 0.011 0.000 0.318 82 F C 0.243 175.667 175.800 -0.626 0.000 1.135 82 F CA 0.412 57.913 58.000 -0.832 0.000 0.915 82 F CB 1.640 39.570 39.000 -1.784 0.000 1.176 82 F HN 0.798 nan 8.300 nan 0.000 0.440 83 G N 4.960 113.071 108.800 -1.148 0.000 2.660 83 G HA2 -0.127 3.839 3.960 0.011 0.000 0.215 83 G HA3 -0.127 3.839 3.960 0.011 0.000 0.215 83 G C -3.024 171.419 174.900 -0.761 0.000 1.345 83 G CA -0.934 43.399 45.100 -1.278 0.000 0.877 83 G HN 0.621 nan 8.290 nan 0.000 0.549 84 P HA 0.549 nan 4.420 nan 0.000 0.271 84 P C -0.971 175.904 177.300 -0.708 0.000 1.216 84 P CA 0.137 62.956 63.100 -0.470 0.000 0.776 84 P CB 0.266 31.815 31.700 -0.252 0.000 0.881 85 Y N 1.205 121.395 120.300 -0.183 0.000 2.425 85 Y HA 0.650 5.208 4.550 0.013 0.000 0.344 85 Y C 1.033 176.904 175.900 -0.047 0.000 0.969 85 Y CA 0.131 58.148 58.100 -0.137 0.000 1.052 85 Y CB 2.190 40.550 38.460 -0.167 0.000 1.215 85 Y HN 0.799 nan 8.280 nan 0.000 0.451 86 G N 0.645 109.527 108.800 0.137 0.000 2.297 86 G HA2 0.349 4.315 3.960 0.011 0.000 0.209 86 G HA3 0.349 4.315 3.960 0.011 0.000 0.209 86 G C -0.410 174.510 174.900 0.033 0.000 1.267 86 G CA -0.380 44.772 45.100 0.087 0.000 1.127 86 G HN 1.069 nan 8.290 nan 0.000 0.498 87 G N -1.655 107.165 108.800 0.032 0.000 3.075 87 G HA2 0.712 4.678 3.960 0.011 0.000 0.253 87 G HA3 0.712 4.678 3.960 0.011 0.000 0.253 87 G C 0.911 175.823 174.900 0.021 0.000 1.353 87 G CA 1.093 46.194 45.100 0.002 0.000 1.051 87 G HN 1.960 nan 8.290 nan 0.000 0.553 88 S N -1.214 114.494 115.700 0.013 0.000 2.593 88 S HA 0.410 4.886 4.470 0.011 0.000 0.236 88 S C 1.029 175.647 174.600 0.030 0.000 0.991 88 S CA 0.292 58.500 58.200 0.014 0.000 0.963 88 S CB 0.243 63.442 63.200 -0.002 0.000 0.865 88 S HN 0.899 nan 8.310 nan 0.000 0.488 89 G N 0.614 109.450 108.800 0.060 0.000 2.588 89 G HA2 0.545 4.512 3.960 0.011 0.000 0.278 89 G HA3 0.545 4.512 3.960 0.011 0.000 0.278 89 G C 0.762 175.699 174.900 0.062 0.000 1.307 89 G CA -0.006 45.141 45.100 0.078 0.000 1.016 89 G HN 1.245 nan 8.290 nan 0.000 0.503 90 G N -0.944 107.882 108.800 0.043 0.000 2.601 90 G HA2 0.214 4.181 3.960 0.011 0.000 0.252 90 G HA3 0.214 4.181 3.960 0.011 0.000 0.252 90 G C 0.262 175.167 174.900 0.009 0.000 1.294 90 G CA 0.914 46.022 45.100 0.013 0.000 0.912 90 G HN 2.232 nan 8.290 nan 0.000 0.574 91 S N -1.048 114.653 115.700 0.002 0.000 2.569 91 S HA 0.891 5.368 4.470 0.011 0.000 0.280 91 S C -0.060 174.542 174.600 0.003 0.000 1.111 91 S CA 0.438 58.639 58.200 0.001 0.000 0.887 91 S CB 1.914 65.111 63.200 -0.005 0.000 1.095 91 S HN 2.427 nan 8.310 nan 0.000 0.476 92 A N 2.079 124.900 122.820 0.002 0.000 2.354 92 A HA 0.685 5.012 4.320 0.011 0.000 0.269 92 A C -0.206 177.377 177.584 -0.001 0.000 1.109 92 A CA -0.668 51.370 52.037 0.003 0.000 0.800 92 A CB 0.000 19.001 19.000 0.001 0.000 1.045 92 A HN 0.793 nan 8.150 nan 0.000 0.489 93 N N 0.672 119.370 118.700 -0.002 0.000 2.295 93 N HA 0.485 5.231 4.740 0.011 0.000 0.293 93 N C -1.361 174.141 175.510 -0.013 0.000 1.040 93 N CA -0.236 52.809 53.050 -0.009 0.000 0.840 93 N CB 2.288 40.767 38.487 -0.013 0.000 1.468 93 N HN 0.559 nan 8.380 nan 0.000 0.478 94 T N 1.672 116.216 114.554 -0.017 0.000 2.841 94 T HA 0.500 4.857 4.350 0.011 0.000 0.283 94 T C 0.116 174.790 174.700 -0.043 0.000 1.000 94 T CA -0.493 61.595 62.100 -0.021 0.000 0.977 94 T CB 1.317 70.181 68.868 -0.006 0.000 0.979 94 T HN 0.147 nan 8.240 nan 0.000 0.446 95 L N 3.255 124.432 121.223 -0.077 0.000 2.295 95 L HA 0.670 5.016 4.340 0.011 0.000 0.285 95 L C 0.277 177.115 176.870 -0.053 0.000 1.035 95 L CA -0.575 54.191 54.840 -0.123 0.000 0.806 95 L CB 1.432 43.306 42.059 -0.308 0.000 1.214 95 L HN 0.748 nan 8.230 nan 0.000 0.426 96 S N 1.293 116.986 115.700 -0.012 0.000 2.569 96 S HA 0.468 4.944 4.470 0.011 0.000 0.280 96 S C -0.370 174.277 174.600 0.077 0.000 1.111 96 S CA -0.972 57.249 58.200 0.036 0.000 0.887 96 S CB 1.835 65.058 63.200 0.039 0.000 1.095 96 S HN 0.701 nan 8.310 nan 0.000 0.476 97 N N -0.355 118.419 118.700 0.123 0.000 2.714 97 N HA -0.133 4.613 4.740 0.011 0.000 0.253 97 N C -0.125 175.543 175.510 0.264 0.000 1.024 97 N CA 1.083 54.261 53.050 0.213 0.000 0.726 97 N CB -1.874 36.730 38.487 0.195 0.000 0.908 97 N HN 1.072 nan 8.380 nan 0.000 0.542 98 V N -2.918 117.123 119.914 0.211 0.000 3.158 98 V HA 0.731 4.858 4.120 0.011 0.000 0.315 98 V C 0.186 176.405 176.094 0.208 0.000 1.148 98 V CA -0.943 61.419 62.300 0.102 0.000 1.042 98 V CB 2.866 34.703 31.823 0.025 0.000 1.101 98 V HN 0.223 nan 8.190 nan 0.000 0.448 99 K N 1.372 121.778 120.400 0.010 0.000 2.579 99 K HA 0.609 4.935 4.320 0.011 0.000 0.250 99 K C -1.497 175.074 176.600 -0.050 0.000 0.952 99 K CA -0.582 55.673 56.287 -0.053 0.000 0.857 99 K CB 1.941 34.195 32.500 -0.409 0.000 1.123 99 K HN 0.707 nan 8.250 nan 0.000 0.433 100 V N 6.733 126.647 119.914 0.001 0.000 2.521 100 V HA 0.043 4.170 4.120 0.011 0.000 0.286 100 V C 1.321 177.364 176.094 -0.086 0.000 1.034 100 V CA 0.301 62.582 62.300 -0.030 0.000 1.045 100 V CB 0.719 32.481 31.823 -0.102 0.000 0.974 100 V HN 0.804 nan 8.190 nan 0.000 0.480 101 I N 2.562 123.115 120.570 -0.029 0.000 2.810 101 I HA 0.145 4.321 4.170 0.011 0.000 0.262 101 I C 0.799 176.887 176.117 -0.049 0.000 1.131 101 I CA 0.548 61.812 61.300 -0.060 0.000 1.453 101 I CB 0.317 38.296 38.000 -0.034 0.000 1.161 101 I HN 0.644 nan 8.210 nan 0.000 0.444 102 Q N 0.331 120.146 119.800 0.026 0.000 2.435 102 Q HA 0.549 4.896 4.340 0.011 0.000 0.282 102 Q C -1.742 174.322 176.000 0.105 0.000 1.020 102 Q CA -0.368 55.447 55.803 0.021 0.000 0.820 102 Q CB 2.134 30.841 28.738 -0.051 0.000 1.436 102 Q HN 0.164 nan 8.270 nan 0.000 0.395 103 I N 3.325 123.933 120.570 0.064 0.000 2.411 103 I HA 0.493 4.669 4.170 0.011 0.000 0.284 103 I C -0.590 175.570 176.117 0.070 0.000 1.012 103 I CA -0.814 60.537 61.300 0.084 0.000 1.119 103 I CB 1.450 39.475 38.000 0.042 0.000 1.261 103 I HN 0.505 nan 8.210 nan 0.000 0.448 104 N N 3.633 122.408 118.700 0.126 0.000 2.563 104 N HA 0.869 5.616 4.740 0.011 0.000 0.288 104 N C 0.048 175.579 175.510 0.036 0.000 1.246 104 N CA -0.542 52.545 53.050 0.062 0.000 0.946 104 N CB 1.948 40.510 38.487 0.124 0.000 1.213 104 N HN 0.759 nan 8.380 nan 0.000 0.578 105 G N -1.284 107.512 108.800 -0.007 0.000 2.348 105 G HA2 0.431 4.397 3.960 0.011 0.000 0.296 105 G HA3 0.431 4.397 3.960 0.011 0.000 0.296 105 G C -1.843 173.052 174.900 -0.009 0.000 1.258 105 G CA -0.361 44.741 45.100 0.003 0.000 0.868 105 G HN 0.762 nan 8.290 nan 0.000 0.488 106 S N -1.271 114.438 115.700 0.015 0.000 2.541 106 S HA 0.947 5.424 4.470 0.011 0.000 0.280 106 S C -0.465 174.166 174.600 0.051 0.000 1.112 106 S CA 0.307 58.523 58.200 0.028 0.000 0.925 106 S CB 1.783 65.007 63.200 0.040 0.000 1.067 106 S HN 2.425 nan 8.310 nan 0.000 0.479 107 A N 1.490 124.344 122.820 0.057 0.000 2.572 107 A HA 0.991 5.317 4.320 0.011 0.000 0.295 107 A C 0.217 177.835 177.584 0.057 0.000 1.072 107 A CA -0.360 51.721 52.037 0.073 0.000 0.691 107 A CB 1.219 20.277 19.000 0.097 0.000 1.291 107 A HN 1.570 nan 8.150 nan 0.000 0.404 108 G N -0.564 108.254 108.800 0.029 0.000 3.088 108 G HA2 0.423 4.390 3.960 0.011 0.000 0.197 108 G HA3 0.423 4.390 3.960 0.011 0.000 0.197 108 G C -0.182 174.680 174.900 -0.065 0.000 1.611 108 G CA 0.493 45.584 45.100 -0.015 0.000 0.771 108 G HN 0.463 nan 8.290 nan 0.000 0.789 109 D N -0.473 119.803 120.400 -0.206 0.000 2.317 109 D HA 0.189 4.835 4.640 0.011 0.000 0.211 109 D C -0.174 175.894 176.300 -0.386 0.000 0.966 109 D CA 0.897 54.690 54.000 -0.345 0.000 0.876 109 D CB 0.214 40.687 40.800 -0.545 0.000 0.927 109 D HN 0.181 nan 8.370 nan 0.000 0.519 110 Y N -0.903 119.320 120.300 -0.129 0.000 2.698 110 Y HA 0.406 4.963 4.550 0.012 0.000 0.332 110 Y C -0.400 175.455 175.900 -0.075 0.000 1.119 110 Y CA -1.627 56.385 58.100 -0.147 0.000 1.109 110 Y CB 0.464 38.681 38.460 -0.405 0.000 1.308 110 Y HN -0.345 nan 8.280 nan 0.000 0.499 111 L N 1.895 123.221 121.223 0.171 0.000 2.363 111 L HA 0.320 4.667 4.340 0.011 0.000 0.286 111 L C 0.098 177.058 176.870 0.150 0.000 1.106 111 L CA 0.243 55.159 54.840 0.126 0.000 0.859 111 L CB -0.239 41.889 42.059 0.114 0.000 1.223 111 L HN 0.611 nan 8.230 nan 0.000 0.446 112 D N 1.103 121.601 120.400 0.163 0.000 2.117 112 D HA -0.030 4.616 4.640 0.011 0.000 0.198 112 D C 0.205 176.592 176.300 0.143 0.000 0.982 112 D CA 1.679 55.819 54.000 0.232 0.000 0.828 112 D CB 0.238 41.155 40.800 0.196 0.000 0.967 112 D HN 0.651 nan 8.370 nan 0.000 0.464 113 S N -1.198 114.559 115.700 0.094 0.000 2.570 113 S HA 0.598 5.075 4.470 0.011 0.000 0.270 113 S C -1.365 173.265 174.600 0.050 0.000 1.149 113 S CA -1.100 57.136 58.200 0.060 0.000 0.837 113 S CB 1.482 64.707 63.200 0.041 0.000 1.124 113 S HN 0.024 nan 8.310 nan 0.000 0.465 114 L N 1.264 122.510 121.223 0.038 0.000 2.365 114 L HA 0.577 4.924 4.340 0.011 0.000 0.273 114 L C -1.170 175.712 176.870 0.018 0.000 1.000 114 L CA -0.616 54.245 54.840 0.035 0.000 0.819 114 L CB 1.906 43.989 42.059 0.041 0.000 1.284 114 L HN 0.731 nan 8.230 nan 0.000 0.418 115 D N 4.807 125.226 120.400 0.031 0.000 2.460 115 D HA 0.351 4.998 4.640 0.011 0.000 0.232 115 D C -0.511 175.796 176.300 0.011 0.000 1.079 115 D CA -0.344 53.651 54.000 -0.009 0.000 0.864 115 D CB 2.172 43.004 40.800 0.053 0.000 1.048 115 D HN 0.117 nan 8.370 nan 0.000 0.523 116 I N 2.645 123.185 120.570 -0.049 0.000 2.331 116 I HA 0.210 4.387 4.170 0.011 0.000 0.292 116 I C -0.231 175.909 176.117 0.038 0.000 0.998 116 I CA -0.594 60.728 61.300 0.038 0.000 1.267 116 I CB 0.166 38.144 38.000 -0.038 0.000 1.386 116 I HN 0.177 nan 8.210 nan 0.000 0.476 117 Y N 7.503 127.885 120.300 0.136 0.000 2.331 117 Y HA 0.526 5.083 4.550 0.011 0.000 0.338 117 Y C -0.065 175.919 175.900 0.140 0.000 0.992 117 Y CA -0.484 57.675 58.100 0.097 0.000 1.121 117 Y CB 1.190 39.651 38.460 0.002 0.000 1.184 117 Y HN 0.501 nan 8.280 nan 0.000 0.469 118 Y N -0.914 119.370 120.300 -0.026 0.000 2.656 118 Y HA 0.561 5.117 4.550 0.010 0.000 0.334 118 Y C -1.365 174.432 175.900 -0.172 0.000 1.179 118 Y CA -1.968 56.068 58.100 -0.107 0.000 1.050 118 Y CB 1.179 39.565 38.460 -0.123 0.000 1.308 118 Y HN 0.490 nan 8.280 nan 0.000 0.456 119 E N 1.339 121.429 120.200 -0.183 0.000 2.197 119 E HA 0.341 4.698 4.350 0.011 0.000 0.281 119 E C -1.318 174.992 176.600 -0.482 0.000 0.995 119 E CA -0.899 55.254 56.400 -0.412 0.000 0.808 119 E CB 1.232 30.648 29.700 -0.472 0.000 1.093 119 E HN 0.605 nan 8.360 nan 0.000 0.394 120 Q N 3.710 123.245 119.800 -0.442 0.000 2.347 120 Q HA 0.237 4.583 4.340 0.011 0.000 0.262 120 Q C -1.847 173.959 176.000 -0.323 0.000 0.980 120 Q CA -0.316 55.336 55.803 -0.251 0.000 0.867 120 Q CB 0.443 29.139 28.738 -0.071 0.000 1.242 120 Q HN 0.410 nan 8.270 nan 0.000 0.453 121 Y N 0.000 120.332 120.300 0.054 0.000 2.660 121 Y HA 0.000 4.557 4.550 0.011 0.000 0.201 121 Y CA 0.000 58.118 58.100 0.031 0.000 1.940 121 Y CB 0.000 38.481 38.460 0.035 0.000 1.050 121 Y HN 0.000 nan 8.280 nan 0.000 0.758