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 1mn9_1_C DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIGGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.052 176.094 -0.070 0.000 1.182 6 V CA 0.000 62.264 62.300 -0.060 0.000 1.235 6 V CB 0.000 31.801 31.823 -0.036 0.000 1.184 7 N N 4.744 123.379 118.700 -0.109 0.000 2.751 7 N HA 0.441 5.181 4.740 0.001 0.000 0.238 7 N C -0.601 174.850 175.510 -0.097 0.000 1.351 7 N CA -0.815 52.173 53.050 -0.102 0.000 0.751 7 N CB 1.440 39.833 38.487 -0.156 0.000 1.342 7 N HN 0.604 nan 8.380 nan 0.000 0.540 8 K N 0.362 120.735 120.400 -0.044 0.000 2.536 8 K HA 0.086 4.407 4.320 0.001 0.000 0.203 8 K C -0.152 176.447 176.600 -0.002 0.000 1.063 8 K CA -0.357 55.919 56.287 -0.020 0.000 1.063 8 K CB 1.070 33.555 32.500 -0.026 0.000 0.843 8 K HN 0.484 nan 8.250 nan 0.000 0.521 9 E N 2.510 122.711 120.200 0.002 0.000 2.760 9 E HA -0.136 4.214 4.350 0.001 0.000 0.268 9 E C -0.680 175.912 176.600 -0.014 0.000 0.935 9 E CA 0.740 57.139 56.400 -0.001 0.000 0.960 9 E CB 0.517 30.221 29.700 0.006 0.000 0.931 9 E HN 0.134 nan 8.360 nan 0.000 0.483 10 R N 2.428 122.914 120.500 -0.022 0.000 2.803 10 R HA 0.450 4.790 4.340 0.001 0.000 0.276 10 R C -0.591 175.687 176.300 -0.036 0.000 0.978 10 R CA -0.764 55.314 56.100 -0.037 0.000 0.939 10 R CB 2.293 32.571 30.300 -0.035 0.000 1.179 10 R HN 0.477 nan 8.270 nan 0.000 0.472 11 T N 0.677 115.197 114.554 -0.057 0.000 2.901 11 T HA 0.536 4.887 4.350 0.001 0.000 0.293 11 T C -1.742 172.965 174.700 0.011 0.000 1.084 11 T CA -0.573 61.510 62.100 -0.030 0.000 1.008 11 T CB 1.052 69.853 68.868 -0.112 0.000 1.170 11 T HN 0.360 nan 8.240 nan 0.000 0.509 12 F N 3.675 123.578 119.950 -0.078 0.000 2.436 12 F HA 0.786 5.314 4.527 0.001 0.000 0.340 12 F C -1.562 174.168 175.800 -0.118 0.000 1.113 12 F CA -0.899 57.046 58.000 -0.092 0.000 1.022 12 F CB 0.698 39.663 39.000 -0.058 0.000 1.128 12 F HN 0.422 nan 8.300 nan 0.000 0.466 13 L N 5.325 125.912 121.223 -1.061 0.000 2.371 13 L HA 0.903 5.244 4.340 0.001 0.000 0.262 13 L C -1.051 175.161 176.870 -1.097 0.000 1.006 13 L CA -1.173 53.182 54.840 -0.808 0.000 0.818 13 L CB 2.165 43.948 42.059 -0.460 0.000 1.354 13 L HN 0.779 nan 8.230 nan 0.000 0.415 14 A N 1.800 124.212 122.820 -0.680 0.000 2.437 14 A HA 0.674 4.994 4.320 0.001 0.000 0.293 14 A C -1.166 176.290 177.584 -0.213 0.000 1.038 14 A CA -0.455 51.265 52.037 -0.529 0.000 0.708 14 A CB 1.688 20.311 19.000 -0.629 0.000 1.251 14 A HN 0.312 nan 8.150 nan 0.000 0.409 15 V N 4.045 123.875 119.914 -0.141 0.000 2.405 15 V HA 0.137 4.258 4.120 0.001 0.000 0.264 15 V C 0.587 176.664 176.094 -0.030 0.000 1.048 15 V CA -0.163 62.106 62.300 -0.051 0.000 0.966 15 V CB 0.333 32.135 31.823 -0.036 0.000 1.015 15 V HN 0.886 nan 8.190 nan 0.000 0.477 16 K N 5.733 126.149 120.400 0.027 0.000 2.230 16 K HA 0.159 4.479 4.320 0.001 0.000 0.253 16 K C -1.525 175.077 176.600 0.005 0.000 1.008 16 K CA -1.213 55.106 56.287 0.054 0.000 0.910 16 K CB 0.165 32.795 32.500 0.217 0.000 0.994 16 K HN 0.255 nan 8.250 nan 0.000 0.495 17 P HA -0.279 nan 4.420 nan 0.000 0.216 17 P C 0.693 178.003 177.300 0.017 0.000 1.154 17 P CA 1.704 64.706 63.100 -0.164 0.000 0.865 17 P CB 0.033 31.430 31.700 -0.505 0.000 0.789 18 D N -1.147 119.382 120.400 0.216 0.000 2.117 18 D HA -0.117 4.523 4.640 0.001 0.000 0.197 18 D C 2.222 178.576 176.300 0.091 0.000 0.987 18 D CA 1.821 55.948 54.000 0.211 0.000 0.829 18 D CB -1.526 39.445 40.800 0.286 0.000 0.961 18 D HN 0.160 nan 8.370 nan 0.000 0.460 19 G N 1.127 109.973 108.800 0.075 0.000 2.480 19 G HA2 -0.219 3.741 3.960 0.001 0.000 0.216 19 G HA3 -0.219 3.741 3.960 0.001 0.000 0.216 19 G C 1.975 176.861 174.900 -0.024 0.000 1.200 19 G CA 1.621 46.724 45.100 0.005 0.000 0.782 19 G HN 0.292 nan 8.290 nan 0.000 0.554 20 V N 1.677 121.583 119.914 -0.013 0.000 2.332 20 V HA -0.174 3.946 4.120 0.001 0.000 0.248 20 V C 3.334 179.417 176.094 -0.018 0.000 1.055 20 V CA 2.152 64.439 62.300 -0.023 0.000 1.038 20 V CB -0.911 30.897 31.823 -0.024 0.000 0.651 20 V HN 0.493 nan 8.190 nan 0.000 0.450 21 A N -0.277 122.541 122.820 -0.003 0.000 1.969 21 A HA -0.164 4.156 4.320 0.001 0.000 0.218 21 A C 2.272 179.855 177.584 -0.002 0.000 1.169 21 A CA 1.374 53.413 52.037 0.004 0.000 0.635 21 A CB -0.423 18.593 19.000 0.025 0.000 0.810 21 A HN 0.533 nan 8.150 nan 0.000 0.445 22 R N -1.116 119.378 120.500 -0.010 0.000 2.313 22 R HA 0.201 4.542 4.340 0.001 0.000 0.199 22 R C 0.975 177.243 176.300 -0.054 0.000 0.958 22 R CA 0.450 56.535 56.100 -0.024 0.000 1.047 22 R CB -0.127 30.158 30.300 -0.026 0.000 0.955 22 R HN 0.631 nan 8.270 nan 0.000 0.481 23 G N 1.378 110.145 108.800 -0.054 0.000 2.272 23 G HA2 -0.242 3.718 3.960 0.001 0.000 0.280 23 G HA3 -0.242 3.718 3.960 0.001 0.000 0.280 23 G C 0.273 175.108 174.900 -0.107 0.000 1.067 23 G CA -0.139 44.924 45.100 -0.062 0.000 0.902 23 G HN 0.321 nan 8.290 nan 0.000 0.500 24 L N -0.387 120.748 121.223 -0.147 0.000 2.769 24 L HA 0.174 4.515 4.340 0.001 0.000 0.240 24 L C 2.398 179.182 176.870 -0.143 0.000 1.163 24 L CA -0.283 54.416 54.840 -0.236 0.000 0.962 24 L CB 0.356 42.181 42.059 -0.391 0.000 1.258 24 L HN 0.213 nan 8.230 nan 0.000 0.513 25 V N 0.583 120.451 119.914 -0.076 0.000 2.261 25 V HA -0.204 3.917 4.120 0.001 0.000 0.246 25 V C 2.614 178.704 176.094 -0.006 0.000 1.047 25 V CA 2.343 64.625 62.300 -0.030 0.000 1.015 25 V CB -1.042 30.772 31.823 -0.015 0.000 0.642 25 V HN 0.587 nan 8.190 nan 0.000 0.446 26 G N -0.231 108.562 108.800 -0.011 0.000 2.459 26 G HA2 -0.348 3.612 3.960 0.001 0.000 0.217 26 G HA3 -0.348 3.612 3.960 0.001 0.000 0.217 26 G C 1.472 176.380 174.900 0.012 0.000 1.183 26 G CA 1.203 46.309 45.100 0.010 0.000 0.776 26 G HN 0.555 nan 8.290 nan 0.000 0.552 27 E N 0.760 120.945 120.200 -0.024 0.000 2.065 27 E HA -0.178 4.172 4.350 0.001 0.000 0.201 27 E C 2.408 179.011 176.600 0.006 0.000 1.016 27 E CA 1.417 57.805 56.400 -0.019 0.000 0.818 27 E CB -0.474 29.168 29.700 -0.096 0.000 0.749 27 E HN 0.530 nan 8.360 nan 0.000 0.453 28 I N 0.139 120.707 120.570 -0.004 0.000 2.179 28 I HA -0.247 3.923 4.170 0.001 0.000 0.242 28 I C 2.423 178.626 176.117 0.142 0.000 1.088 28 I CA 1.105 62.439 61.300 0.057 0.000 1.357 28 I CB -0.308 37.737 38.000 0.075 0.000 1.051 28 I HN 0.189 nan 8.210 nan 0.000 0.409 29 I N 0.908 121.579 120.570 0.168 0.000 2.179 29 I HA -0.304 3.867 4.170 0.001 0.000 0.242 29 I C 2.844 179.084 176.117 0.206 0.000 1.088 29 I CA 1.363 62.828 61.300 0.274 0.000 1.357 29 I CB -0.559 37.575 38.000 0.223 0.000 1.051 29 I HN 0.194 nan 8.210 nan 0.000 0.409 30 A N 0.967 123.850 122.820 0.106 0.000 1.948 30 A HA -0.238 4.083 4.320 0.001 0.000 0.220 30 A C 2.394 179.979 177.584 0.002 0.000 1.177 30 A CA 1.635 53.708 52.037 0.059 0.000 0.636 30 A CB -0.604 18.416 19.000 0.033 0.000 0.815 30 A HN 0.366 nan 8.150 nan 0.000 0.449 31 R N -1.986 118.474 120.500 -0.067 0.000 2.066 31 R HA -0.133 4.207 4.340 0.001 0.000 0.232 31 R C 1.994 178.126 176.300 -0.280 0.000 1.131 31 R CA 1.748 57.722 56.100 -0.209 0.000 0.955 31 R CB -0.524 29.573 30.300 -0.339 0.000 0.851 31 R HN 0.660 nan 8.270 nan 0.000 0.432 32 Y N 1.244 121.463 120.300 -0.136 0.000 2.293 32 Y HA -0.109 4.442 4.550 0.001 0.000 0.291 32 Y C 2.199 178.028 175.900 -0.118 0.000 1.137 32 Y CA 0.999 58.945 58.100 -0.256 0.000 1.202 32 Y CB -0.160 37.738 38.460 -0.936 0.000 0.990 32 Y HN 0.138 nan 8.280 nan 0.000 0.537 33 E N 0.197 120.475 120.200 0.131 0.000 2.072 33 E HA -0.188 4.162 4.350 0.001 0.000 0.191 33 E C 1.975 178.594 176.600 0.030 0.000 0.985 33 E CA 1.073 57.569 56.400 0.160 0.000 0.801 33 E CB -0.115 29.682 29.700 0.161 0.000 0.750 33 E HN 0.435 nan 8.360 nan 0.000 0.452 34 K N 0.774 121.159 120.400 -0.024 0.000 2.147 34 K HA -0.163 4.157 4.320 0.001 0.000 0.205 34 K C 2.077 178.598 176.600 -0.133 0.000 1.049 34 K CA 0.948 57.193 56.287 -0.070 0.000 0.936 34 K CB -0.010 32.445 32.500 -0.075 0.000 0.722 34 K HN -0.152 nan 8.250 nan 0.000 0.446 35 K N -0.290 120.000 120.400 -0.183 0.000 2.283 35 K HA -0.093 4.227 4.320 0.001 0.000 0.202 35 K C 1.029 177.350 176.600 -0.464 0.000 1.048 35 K CA 1.492 57.583 56.287 -0.326 0.000 0.948 35 K CB 0.195 32.475 32.500 -0.366 0.000 0.742 35 K HN 0.287 nan 8.250 nan 0.000 0.458 36 G N -1.698 106.908 108.800 -0.323 0.000 2.231 36 G HA2 -0.185 3.775 3.960 0.001 0.000 0.206 36 G HA3 -0.185 3.775 3.960 0.001 0.000 0.206 36 G C -0.102 174.720 174.900 -0.130 0.000 0.996 36 G CA -0.132 44.804 45.100 -0.273 0.000 0.645 36 G HN 0.119 nan 8.290 nan 0.000 0.498 37 F N 1.040 121.054 119.950 0.108 0.000 2.496 37 F HA 0.539 5.067 4.527 0.000 0.000 0.344 37 F C 1.050 177.057 175.800 0.344 0.000 1.155 37 F CA -0.651 57.480 58.000 0.220 0.000 1.302 37 F CB 1.010 40.113 39.000 0.172 0.000 1.159 37 F HN -0.024 nan 8.300 nan 0.000 0.595 38 V N 3.945 124.176 119.914 0.528 0.000 2.472 38 V HA 0.254 4.374 4.120 0.001 0.000 0.290 38 V C -0.396 175.757 176.094 0.098 0.000 1.037 38 V CA -0.937 61.540 62.300 0.295 0.000 0.908 38 V CB 1.724 33.649 31.823 0.171 0.000 0.985 38 V HN 0.467 nan 8.190 nan 0.000 0.454 39 L N 5.922 127.067 121.223 -0.130 0.000 2.325 39 L HA 0.299 4.640 4.340 0.001 0.000 0.284 39 L C 0.817 177.491 176.870 -0.326 0.000 1.089 39 L CA 0.545 55.057 54.840 -0.546 0.000 0.836 39 L CB 1.276 43.059 42.059 -0.460 0.000 1.184 39 L HN 0.629 nan 8.230 nan 0.000 0.444 40 V N 1.825 121.520 119.914 -0.365 0.000 3.431 40 V HA 0.620 4.740 4.120 0.001 0.000 0.253 40 V C 0.695 176.601 176.094 -0.314 0.000 1.184 40 V CA 0.639 62.785 62.300 -0.256 0.000 1.104 40 V CB -0.094 31.608 31.823 -0.202 0.000 0.799 40 V HN 0.728 nan 8.190 nan 0.000 0.462 41 G N 0.524 109.052 108.800 -0.452 0.000 2.731 41 G HA2 0.665 4.625 3.960 0.001 0.000 0.298 41 G HA3 0.665 4.625 3.960 0.001 0.000 0.298 41 G C -2.092 172.605 174.900 -0.339 0.000 1.424 41 G CA -0.525 44.259 45.100 -0.528 0.000 1.029 41 G HN 0.439 nan 8.290 nan 0.000 0.518 42 L N 1.534 122.750 121.223 -0.011 0.000 2.565 42 L HA 0.865 5.206 4.340 0.001 0.000 0.261 42 L C -0.920 176.072 176.870 0.202 0.000 0.932 42 L CA -0.585 54.309 54.840 0.090 0.000 0.878 42 L CB 1.948 43.986 42.059 -0.035 0.000 1.333 42 L HN 0.889 nan 8.230 nan 0.000 0.409 43 K N 3.144 123.663 120.400 0.200 0.000 2.625 43 K HA 0.455 4.775 4.320 0.001 0.000 0.284 43 K C -2.040 174.595 176.600 0.060 0.000 0.984 43 K CA -0.947 55.408 56.287 0.112 0.000 0.865 43 K CB 1.534 34.096 32.500 0.104 0.000 1.468 43 K HN 0.607 nan 8.250 nan 0.000 0.407 44 Q N 2.359 122.179 119.800 0.033 0.000 2.312 44 Q HA 0.688 5.028 4.340 0.001 0.000 0.263 44 Q C -1.266 174.743 176.000 0.016 0.000 0.995 44 Q CA -0.881 54.935 55.803 0.022 0.000 0.853 44 Q CB 1.374 30.119 28.738 0.012 0.000 1.300 44 Q HN 0.691 nan 8.270 nan 0.000 0.448 45 L N -0.686 120.552 121.223 0.025 0.000 2.801 45 L HA 0.714 5.054 4.340 0.001 0.000 0.264 45 L C -1.551 175.328 176.870 0.015 0.000 1.086 45 L CA -1.146 53.702 54.840 0.013 0.000 0.920 45 L CB 1.539 43.602 42.059 0.007 0.000 1.529 45 L HN 0.251 nan 8.230 nan 0.000 0.399 46 V N 0.661 120.568 119.914 -0.011 0.000 2.284 46 V HA 0.440 4.560 4.120 0.001 0.000 0.274 46 V C -2.189 173.879 176.094 -0.043 0.000 1.023 46 V CA -1.297 60.989 62.300 -0.023 0.000 0.808 46 V CB 0.566 32.369 31.823 -0.034 0.000 1.035 46 V HN 0.638 nan 8.190 nan 0.000 0.445 47 P HA 0.036 nan 4.420 nan 0.000 0.263 47 P C 0.337 177.571 177.300 -0.109 0.000 1.168 47 P CA 0.543 63.580 63.100 -0.107 0.000 0.759 47 P CB 0.247 31.930 31.700 -0.030 0.000 0.782 48 T N -0.759 113.702 114.554 -0.155 0.000 2.922 48 T HA 0.264 4.614 4.350 0.001 0.000 0.285 48 T C 1.092 175.735 174.700 -0.095 0.000 1.005 48 T CA -0.913 61.120 62.100 -0.112 0.000 1.061 48 T CB 1.302 70.096 68.868 -0.122 0.000 1.007 48 T HN 0.295 nan 8.240 nan 0.000 0.502 49 K N 0.900 121.268 120.400 -0.053 0.000 2.218 49 K HA -0.213 4.107 4.320 0.001 0.000 0.205 49 K C 1.005 177.591 176.600 -0.022 0.000 1.046 49 K CA 1.987 58.260 56.287 -0.024 0.000 0.933 49 K CB -0.272 32.226 32.500 -0.003 0.000 0.728 49 K HN 0.719 nan 8.250 nan 0.000 0.454 50 D N 0.456 120.825 120.400 -0.052 0.000 2.081 50 D HA -0.193 4.448 4.640 0.001 0.000 0.194 50 D C 1.717 177.962 176.300 -0.092 0.000 0.986 50 D CA 1.150 55.116 54.000 -0.056 0.000 0.837 50 D CB -0.252 40.499 40.800 -0.081 0.000 0.985 50 D HN 0.048 nan 8.370 nan 0.000 0.448 51 L N 0.832 121.939 121.223 -0.194 0.000 2.034 51 L HA -0.267 4.073 4.340 0.001 0.000 0.217 51 L C 2.033 178.757 176.870 -0.242 0.000 1.077 51 L CA 2.107 56.738 54.840 -0.349 0.000 0.769 51 L CB -0.874 40.835 42.059 -0.583 0.000 0.890 51 L HN 0.085 nan 8.230 nan 0.000 0.435 52 A N -0.748 121.994 122.820 -0.130 0.000 1.859 52 A HA -0.281 4.040 4.320 0.001 0.000 0.217 52 A C 2.141 179.810 177.584 0.142 0.000 1.198 52 A CA 2.114 54.167 52.037 0.026 0.000 0.629 52 A CB -0.816 18.209 19.000 0.042 0.000 0.830 52 A HN 0.652 nan 8.150 nan 0.000 0.446 53 E N -0.052 120.232 120.200 0.141 0.000 2.150 53 E HA -0.104 4.246 4.350 0.001 0.000 0.193 53 E C 2.298 179.064 176.600 0.276 0.000 0.985 53 E CA 1.206 57.798 56.400 0.320 0.000 0.814 53 E CB -0.180 29.714 29.700 0.324 0.000 0.752 53 E HN 0.605 nan 8.360 nan 0.000 0.466 54 S N 0.363 116.134 115.700 0.117 0.000 2.368 54 S HA -0.197 4.273 4.470 0.001 0.000 0.224 54 S C 1.822 176.473 174.600 0.085 0.000 1.029 54 S CA 1.413 59.649 58.200 0.060 0.000 0.988 54 S CB -0.346 62.831 63.200 -0.039 0.000 0.838 54 S HN 0.368 nan 8.310 nan 0.000 0.462 55 H N 0.571 119.624 119.070 -0.028 0.000 2.270 55 H HA -0.070 4.486 4.556 0.001 0.000 0.299 55 H C 0.643 175.990 175.328 0.031 0.000 1.077 55 H CA 1.671 57.694 56.048 -0.042 0.000 1.294 55 H CB -0.353 29.349 29.762 -0.100 0.000 1.371 55 H HN 0.374 nan 8.280 nan 0.000 0.491 56 Y N 0.555 121.009 120.300 0.258 0.000 2.627 56 Y HA 0.338 4.888 4.550 0.001 0.000 0.339 56 Y C 1.925 178.079 175.900 0.423 0.000 1.137 56 Y CA 0.151 58.457 58.100 0.343 0.000 1.361 56 Y CB -0.887 37.853 38.460 0.468 0.000 1.180 56 Y HN 0.395 nan 8.280 nan 0.000 0.512 57 A N 0.603 123.614 122.820 0.318 0.000 1.958 57 A HA -0.303 4.017 4.320 0.001 0.000 0.221 57 A C 2.148 179.748 177.584 0.028 0.000 1.178 57 A CA 2.108 54.245 52.037 0.166 0.000 0.642 57 A CB -0.506 18.531 19.000 0.063 0.000 0.816 57 A HN 0.684 nan 8.150 nan 0.000 0.453 58 E N -1.325 118.852 120.200 -0.039 0.000 2.463 58 E HA -0.187 4.163 4.350 0.001 0.000 0.201 58 E C 0.734 177.115 176.600 -0.365 0.000 1.045 58 E CA 1.253 57.514 56.400 -0.231 0.000 0.872 58 E CB -0.366 29.143 29.700 -0.318 0.000 0.797 58 E HN 0.796 nan 8.360 nan 0.000 0.538 59 H N 0.713 119.866 119.070 0.138 0.000 2.674 59 H HA 0.147 4.704 4.556 0.001 0.000 0.274 59 H C 1.124 176.285 175.328 -0.278 0.000 1.121 59 H CA 0.418 56.510 56.048 0.072 0.000 1.132 59 H CB 0.463 30.460 29.762 0.391 0.000 1.606 59 H HN 0.303 nan 8.280 nan 0.000 0.558 60 K N 1.125 121.118 120.400 -0.678 0.000 2.218 60 K HA -0.179 4.141 4.320 0.001 0.000 0.205 60 K C 0.846 176.997 176.600 -0.748 0.000 1.046 60 K CA 1.626 57.010 56.287 -1.505 0.000 0.933 60 K CB 0.047 31.986 32.500 -0.935 0.000 0.728 60 K HN 0.222 nan 8.250 nan 0.000 0.454 61 E N 0.285 120.250 120.200 -0.392 0.000 2.472 61 E HA 0.080 4.430 4.350 0.001 0.000 0.196 61 E C -0.001 176.474 176.600 -0.207 0.000 1.033 61 E CA -0.373 55.883 56.400 -0.239 0.000 0.886 61 E CB 0.443 30.042 29.700 -0.168 0.000 0.944 61 E HN 0.072 nan 8.360 nan 0.000 0.492 62 R N 1.827 122.161 120.500 -0.278 0.000 2.543 62 R HA 0.053 4.393 4.340 0.001 0.000 0.277 62 R C -1.541 174.526 176.300 -0.389 0.000 1.074 62 R CA -1.542 54.305 56.100 -0.422 0.000 1.076 62 R CB 0.367 30.156 30.300 -0.852 0.000 0.993 62 R HN -0.084 nan 8.270 nan 0.000 0.459 63 P HA -0.163 nan 4.420 nan 0.000 0.223 63 P C 0.420 177.712 177.300 -0.014 0.000 1.144 63 P CA 1.275 64.315 63.100 -0.100 0.000 0.783 63 P CB -0.045 31.636 31.700 -0.033 0.000 0.771 64 F N -3.349 116.645 119.950 0.073 0.000 2.714 64 F HA 0.278 4.805 4.527 0.000 0.000 0.294 64 F C 1.943 177.781 175.800 0.063 0.000 1.120 64 F CA -1.076 56.942 58.000 0.031 0.000 1.398 64 F CB -1.725 37.251 39.000 -0.039 0.000 1.120 64 F HN -0.290 nan 8.300 nan 0.000 0.589 65 F N 2.485 122.414 119.950 -0.035 0.000 2.214 65 F HA -0.068 4.459 4.527 0.001 0.000 0.302 65 F C 2.177 178.059 175.800 0.136 0.000 1.063 65 F CA 1.332 59.395 58.000 0.104 0.000 1.319 65 F CB -0.701 38.285 39.000 -0.024 0.000 1.046 65 F HN 0.112 nan 8.300 nan 0.000 0.505 66 G N -0.365 108.551 108.800 0.193 0.000 2.637 66 G HA2 -0.200 3.760 3.960 0.001 0.000 0.215 66 G HA3 -0.200 3.760 3.960 0.001 0.000 0.215 66 G C 1.934 176.854 174.900 0.034 0.000 1.289 66 G CA 0.657 45.819 45.100 0.104 0.000 0.816 66 G HN 0.547 nan 8.290 nan 0.000 0.580 67 G N 0.402 109.243 108.800 0.069 0.000 2.475 67 G HA2 -0.156 3.805 3.960 0.001 0.000 0.220 67 G HA3 -0.156 3.805 3.960 0.001 0.000 0.220 67 G C 1.729 176.669 174.900 0.068 0.000 1.125 67 G CA 1.217 46.354 45.100 0.062 0.000 0.755 67 G HN 0.393 nan 8.290 nan 0.000 0.565 68 L N 0.961 122.203 121.223 0.032 0.000 1.943 68 L HA -0.090 4.251 4.340 0.001 0.000 0.215 68 L C 2.989 179.892 176.870 0.056 0.000 1.074 68 L CA 1.866 56.706 54.840 0.000 0.000 0.759 68 L CB -0.960 41.029 42.059 -0.116 0.000 0.888 68 L HN 0.088 nan 8.230 nan 0.000 0.433 69 V N -0.558 119.291 119.914 -0.108 0.000 2.380 69 V HA -0.312 3.809 4.120 0.001 0.000 0.251 69 V C 2.811 178.918 176.094 0.021 0.000 1.063 69 V CA 1.816 64.078 62.300 -0.064 0.000 1.055 69 V CB -1.172 30.473 31.823 -0.297 0.000 0.657 69 V HN 0.707 nan 8.190 nan 0.000 0.455 70 S N -0.114 115.605 115.700 0.033 0.000 2.354 70 S HA -0.255 4.215 4.470 0.001 0.000 0.219 70 S C 1.949 176.615 174.600 0.112 0.000 1.035 70 S CA 2.124 60.364 58.200 0.067 0.000 1.037 70 S CB -0.490 62.756 63.200 0.078 0.000 0.956 70 S HN 0.577 nan 8.310 nan 0.000 0.428 71 F N 1.886 121.841 119.950 0.009 0.000 2.069 71 F HA -0.045 4.482 4.527 0.000 0.000 0.298 71 F C 1.909 177.739 175.800 0.050 0.000 1.113 71 F CA 1.644 59.657 58.000 0.022 0.000 1.214 71 F CB -0.876 38.130 39.000 0.010 0.000 0.978 71 F HN 0.304 nan 8.300 nan 0.000 0.474 72 I N 0.764 121.315 120.570 -0.030 0.000 2.908 72 I HA -0.239 3.931 4.170 0.001 0.000 0.271 72 I C 1.655 177.711 176.117 -0.101 0.000 1.275 72 I CA 2.093 63.349 61.300 -0.074 0.000 1.446 72 I CB -0.776 37.385 38.000 0.268 0.000 1.092 72 I HN 0.503 nan 8.210 nan 0.000 0.482 73 T N -4.560 109.933 114.554 -0.101 0.000 3.091 73 T HA 0.156 4.506 4.350 0.001 0.000 0.277 73 T C 1.426 176.073 174.700 -0.090 0.000 0.996 73 T CA 0.297 62.353 62.100 -0.073 0.000 0.897 73 T CB -0.607 68.242 68.868 -0.033 0.000 1.109 73 T HN 0.328 nan 8.240 nan 0.000 0.534 74 S N 0.391 116.005 115.700 -0.143 0.000 2.607 74 S HA 0.534 5.004 4.470 0.001 0.000 0.224 74 S C 1.072 175.610 174.600 -0.104 0.000 0.969 74 S CA 0.141 58.283 58.200 -0.096 0.000 0.927 74 S CB -0.128 63.033 63.200 -0.063 0.000 0.772 74 S HN 0.975 nan 8.310 nan 0.000 0.533 75 G N 1.035 109.751 108.800 -0.140 0.000 2.441 75 G HA2 0.500 4.460 3.960 0.001 0.000 0.294 75 G HA3 0.500 4.460 3.960 0.001 0.000 0.294 75 G C -3.487 171.358 174.900 -0.092 0.000 1.393 75 G CA -1.065 43.974 45.100 -0.102 0.000 0.796 75 G HN 0.055 nan 8.290 nan 0.000 0.494 76 P HA 0.396 nan 4.420 nan 0.000 0.268 76 P C -0.707 176.569 177.300 -0.040 0.000 1.208 76 P CA -0.006 63.072 63.100 -0.037 0.000 0.777 76 P CB 1.629 33.314 31.700 -0.025 0.000 0.875 77 V N 2.658 122.568 119.914 -0.006 0.000 2.733 77 V HA 0.199 4.320 4.120 0.001 0.000 0.306 77 V C -0.200 175.895 176.094 0.001 0.000 1.084 77 V CA -0.863 61.435 62.300 -0.003 0.000 0.905 77 V CB 2.472 34.325 31.823 0.051 0.000 1.010 77 V HN 0.462 nan 8.190 nan 0.000 0.424 78 V N 5.633 125.528 119.914 -0.032 0.000 2.318 78 V HA 0.882 5.002 4.120 0.001 0.000 0.271 78 V C 0.382 176.425 176.094 -0.084 0.000 1.030 78 V CA -0.015 62.270 62.300 -0.026 0.000 0.844 78 V CB 0.926 32.740 31.823 -0.014 0.000 1.015 78 V HN 1.113 nan 8.190 nan 0.000 0.460 79 A N 8.449 131.235 122.820 -0.057 0.000 2.316 79 A HA 0.963 5.284 4.320 0.001 0.000 0.284 79 A C -0.146 177.489 177.584 0.085 0.000 1.115 79 A CA -0.411 51.547 52.037 -0.132 0.000 0.812 79 A CB 0.909 19.904 19.000 -0.007 0.000 1.064 79 A HN 1.505 nan 8.150 nan 0.000 0.489 80 M N 0.296 119.833 119.600 -0.105 0.000 2.603 80 M HA 0.693 5.174 4.480 0.001 0.000 0.275 80 M C -1.969 174.146 176.300 -0.309 0.000 1.226 80 M CA -0.783 54.437 55.300 -0.132 0.000 0.870 80 M CB 1.904 34.394 32.600 -0.184 0.000 1.716 80 M HN 0.239 nan 8.290 nan 0.000 0.482 81 V N 1.910 121.544 119.914 -0.465 0.000 2.531 81 V HA 0.626 4.746 4.120 0.001 0.000 0.301 81 V C -1.399 174.411 176.094 -0.474 0.000 1.034 81 V CA -0.293 61.773 62.300 -0.391 0.000 0.865 81 V CB 1.778 33.328 31.823 -0.455 0.000 0.995 81 V HN 0.741 nan 8.190 nan 0.000 0.424 82 F N 2.306 122.105 119.950 -0.252 0.000 2.492 82 F HA 0.605 5.133 4.527 0.000 0.000 0.327 82 F C 0.301 175.999 175.800 -0.171 0.000 1.079 82 F CA -0.435 57.443 58.000 -0.202 0.000 0.967 82 F CB 1.928 40.748 39.000 -0.299 0.000 1.169 82 F HN 0.502 nan 8.300 nan 0.000 0.472 83 E N 1.529 121.804 120.200 0.124 0.000 2.222 83 E HA 0.722 5.072 4.350 0.001 0.000 0.267 83 E C -0.767 175.975 176.600 0.237 0.000 0.884 83 E CA -0.697 55.758 56.400 0.092 0.000 0.764 83 E CB 2.040 31.767 29.700 0.046 0.000 1.169 83 E HN 0.855 nan 8.360 nan 0.000 0.413 84 G N 2.840 111.764 108.800 0.207 0.000 2.340 84 G HA2 0.021 3.981 3.960 0.001 0.000 0.298 84 G HA3 0.021 3.981 3.960 0.001 0.000 0.298 84 G C -1.412 173.675 174.900 0.312 0.000 1.498 84 G CA -1.021 44.329 45.100 0.417 0.000 0.847 84 G HN 0.451 nan 8.290 nan 0.000 0.594 85 K N 0.441 121.060 120.400 0.365 0.000 2.405 85 K HA 0.340 4.660 4.320 0.001 0.000 0.276 85 K C 1.342 178.108 176.600 0.276 0.000 1.099 85 K CA 1.309 57.747 56.287 0.253 0.000 1.120 85 K CB -0.373 32.311 32.500 0.308 0.000 0.877 85 K HN 2.101 nan 8.250 nan 0.000 0.472 86 G N 3.100 111.989 108.800 0.150 0.000 2.283 86 G HA2 -0.275 3.685 3.960 0.001 0.000 0.280 86 G HA3 -0.275 3.685 3.960 0.001 0.000 0.280 86 G C 0.610 175.564 174.900 0.091 0.000 1.029 86 G CA 0.366 45.536 45.100 0.117 0.000 0.840 86 G HN 0.579 nan 8.290 nan 0.000 0.505 87 V N -0.523 119.369 119.914 -0.037 0.000 2.407 87 V HA -0.192 3.929 4.120 0.001 0.000 0.248 87 V C 2.753 178.669 176.094 -0.297 0.000 1.055 87 V CA 2.796 64.819 62.300 -0.462 0.000 1.049 87 V CB -0.144 31.253 31.823 -0.710 0.000 0.662 87 V HN 0.452 nan 8.190 nan 0.000 0.455 88 V N 0.574 120.407 119.914 -0.136 0.000 2.287 88 V HA -0.240 3.881 4.120 0.001 0.000 0.248 88 V C 2.799 178.878 176.094 -0.025 0.000 1.053 88 V CA 2.323 64.579 62.300 -0.073 0.000 1.027 88 V CB -1.303 30.508 31.823 -0.021 0.000 0.646 88 V HN 0.653 nan 8.190 nan 0.000 0.447 89 A N -1.099 121.726 122.820 0.008 0.000 1.897 89 A HA -0.182 4.139 4.320 0.001 0.000 0.215 89 A C 2.532 180.153 177.584 0.062 0.000 1.181 89 A CA 1.980 54.041 52.037 0.039 0.000 0.620 89 A CB -0.713 18.317 19.000 0.050 0.000 0.821 89 A HN 0.449 nan 8.150 nan 0.000 0.443 90 S N -0.394 115.359 115.700 0.089 0.000 2.368 90 S HA -0.039 4.431 4.470 0.001 0.000 0.225 90 S C 2.212 176.914 174.600 0.169 0.000 1.030 90 S CA 1.500 59.801 58.200 0.170 0.000 0.999 90 S CB -0.458 62.967 63.200 0.375 0.000 0.844 90 S HN 0.780 nan 8.310 nan 0.000 0.459 91 A N 2.308 125.181 122.820 0.087 0.000 1.908 91 A HA -0.107 4.214 4.320 0.001 0.000 0.218 91 A C 2.236 179.909 177.584 0.148 0.000 1.181 91 A CA 1.241 53.375 52.037 0.162 0.000 0.627 91 A CB -0.564 18.358 19.000 -0.129 0.000 0.818 91 A HN 0.449 nan 8.150 nan 0.000 0.445 92 R N -1.027 119.519 120.500 0.077 0.000 2.073 92 R HA -0.105 4.235 4.340 0.001 0.000 0.234 92 R C 2.063 178.409 176.300 0.077 0.000 1.134 92 R CA 1.355 57.499 56.100 0.074 0.000 0.952 92 R CB -1.335 29.000 30.300 0.058 0.000 0.850 92 R HN 0.516 nan 8.270 nan 0.000 0.433 93 L N 1.063 122.331 121.223 0.074 0.000 2.042 93 L HA -0.116 4.225 4.340 0.001 0.000 0.210 93 L C 2.255 179.153 176.870 0.047 0.000 1.076 93 L CA 1.719 56.594 54.840 0.058 0.000 0.749 93 L CB -0.408 41.687 42.059 0.060 0.000 0.893 93 L HN 0.124 nan 8.230 nan 0.000 0.432 94 M N -1.671 117.967 119.600 0.063 0.000 2.374 94 M HA -0.154 4.327 4.480 0.001 0.000 0.264 94 M C 2.061 178.374 176.300 0.022 0.000 1.067 94 M CA 1.332 56.638 55.300 0.009 0.000 1.103 94 M CB -0.207 32.361 32.600 -0.053 0.000 1.402 94 M HN 0.269 nan 8.290 nan 0.000 0.444 95 I N -0.527 120.090 120.570 0.078 0.000 2.333 95 I HA 0.027 4.198 4.170 0.001 0.000 0.246 95 I C 1.414 177.563 176.117 0.052 0.000 1.106 95 I CA 0.883 62.234 61.300 0.085 0.000 1.411 95 I CB -0.272 37.791 38.000 0.105 0.000 1.082 95 I HN 0.476 nan 8.210 nan 0.000 0.420 96 G N 0.458 109.282 108.800 0.040 0.000 2.378 96 G HA2 -0.117 3.843 3.960 0.001 0.000 0.198 96 G HA3 -0.117 3.843 3.960 0.001 0.000 0.198 96 G C -0.523 174.393 174.900 0.027 0.000 1.223 96 G CA -0.312 44.802 45.100 0.024 0.000 1.088 96 G HN 0.319 nan 8.290 nan 0.000 0.530 97 V N -2.850 117.074 119.914 0.017 0.000 3.093 97 V HA 0.824 4.944 4.120 0.001 0.000 0.320 97 V C 1.634 177.733 176.094 0.009 0.000 1.093 97 V CA 0.810 63.120 62.300 0.016 0.000 1.016 97 V CB 0.857 32.685 31.823 0.009 0.000 1.096 97 V HN 1.290 nan 8.190 nan 0.000 0.452 98 T N 0.898 115.453 114.554 0.002 0.000 2.699 98 T HA -0.199 4.151 4.350 0.001 0.000 0.268 98 T C 0.926 175.602 174.700 -0.040 0.000 1.036 98 T CA 2.383 64.468 62.100 -0.024 0.000 1.147 98 T CB -0.572 68.270 68.868 -0.043 0.000 0.862 98 T HN 0.853 nan 8.240 nan 0.000 0.446 99 N N 1.348 120.030 118.700 -0.030 0.000 2.420 99 N HA 0.109 4.849 4.740 0.001 0.000 0.249 99 N C -2.256 173.241 175.510 -0.022 0.000 1.033 99 N CA -1.969 51.061 53.050 -0.034 0.000 0.944 99 N CB 1.688 40.157 38.487 -0.030 0.000 1.113 99 N HN -0.074 nan 8.380 nan 0.000 0.502 100 P HA -0.185 nan 4.420 nan 0.000 0.216 100 P C 1.207 178.498 177.300 -0.016 0.000 1.150 100 P CA 1.080 64.174 63.100 -0.009 0.000 0.843 100 P CB 0.271 31.970 31.700 -0.002 0.000 0.787 101 L N -1.556 119.656 121.223 -0.020 0.000 2.191 101 L HA -0.137 4.204 4.340 0.001 0.000 0.212 101 L C 2.102 178.960 176.870 -0.020 0.000 1.103 101 L CA 1.407 56.235 54.840 -0.021 0.000 0.769 101 L CB -0.803 41.244 42.059 -0.020 0.000 0.908 101 L HN -0.019 nan 8.230 nan 0.000 0.438 102 A N -1.557 121.253 122.820 -0.018 0.000 2.275 102 A HA 0.147 4.467 4.320 0.001 0.000 0.212 102 A C 0.999 178.574 177.584 -0.015 0.000 1.201 102 A CA -0.065 51.963 52.037 -0.015 0.000 0.843 102 A CB 0.013 19.006 19.000 -0.011 0.000 0.873 102 A HN 0.219 nan 8.150 nan 0.000 0.492 103 S N 0.881 116.571 115.700 -0.017 0.000 2.537 103 S HA 0.554 5.024 4.470 0.001 0.000 0.275 103 S C 0.565 175.147 174.600 -0.030 0.000 1.272 103 S CA -0.183 58.007 58.200 -0.018 0.000 1.050 103 S CB 1.171 64.363 63.200 -0.013 0.000 0.961 103 S HN 0.652 nan 8.310 nan 0.000 0.496 104 A N 4.750 127.553 122.820 -0.029 0.000 2.425 104 A HA 0.439 4.759 4.320 0.001 0.000 0.242 104 A C -2.455 175.094 177.584 -0.058 0.000 1.077 104 A CA -1.145 50.869 52.037 -0.038 0.000 0.781 104 A CB -0.559 18.423 19.000 -0.030 0.000 1.020 104 A HN 0.478 nan 8.150 nan 0.000 0.494 105 P HA 0.332 nan 4.420 nan 0.000 0.268 105 P C 1.036 178.281 177.300 -0.091 0.000 1.205 105 P CA 1.632 64.677 63.100 -0.092 0.000 0.771 105 P CB 0.877 32.529 31.700 -0.079 0.000 0.858 106 G N 1.345 110.072 108.800 -0.121 0.000 2.284 106 G HA2 -0.212 3.748 3.960 0.001 0.000 0.216 106 G HA3 -0.212 3.748 3.960 0.001 0.000 0.216 106 G C 0.367 175.207 174.900 -0.099 0.000 1.009 106 G CA 0.221 45.259 45.100 -0.104 0.000 0.625 106 G HN 0.790 nan 8.290 nan 0.000 0.501 107 S N 0.398 116.046 115.700 -0.086 0.000 2.652 107 S HA 0.725 5.195 4.470 0.001 0.000 0.270 107 S C 1.605 176.171 174.600 -0.057 0.000 1.243 107 S CA -0.175 57.991 58.200 -0.058 0.000 0.999 107 S CB 1.579 64.761 63.200 -0.030 0.000 0.973 107 S HN 0.379 nan 8.310 nan 0.000 0.544 108 I N 0.822 121.398 120.570 0.010 0.000 2.142 108 I HA -0.179 3.992 4.170 0.001 0.000 0.240 108 I C 2.955 179.157 176.117 0.142 0.000 1.078 108 I CA 1.376 62.751 61.300 0.125 0.000 1.343 108 I CB -0.412 37.687 38.000 0.164 0.000 1.046 108 I HN 0.686 nan 8.210 nan 0.000 0.405 109 R N 0.710 121.263 120.500 0.087 0.000 2.092 109 R HA -0.087 4.254 4.340 0.001 0.000 0.231 109 R C 2.440 178.744 176.300 0.008 0.000 1.119 109 R CA 1.333 57.476 56.100 0.072 0.000 0.970 109 R CB -0.665 29.663 30.300 0.047 0.000 0.864 109 R HN 0.465 nan 8.270 nan 0.000 0.440 110 G N 0.973 109.751 108.800 -0.038 0.000 2.432 110 G HA2 -0.238 3.722 3.960 0.001 0.000 0.219 110 G HA3 -0.238 3.722 3.960 0.001 0.000 0.219 110 G C 0.795 175.602 174.900 -0.155 0.000 1.135 110 G CA 0.977 46.029 45.100 -0.078 0.000 0.767 110 G HN 0.239 nan 8.290 nan 0.000 0.550 111 D N -0.638 119.588 120.400 -0.290 0.000 2.327 111 D HA 0.109 4.750 4.640 0.001 0.000 0.205 111 D C 1.288 177.168 176.300 -0.700 0.000 0.989 111 D CA 0.406 54.055 54.000 -0.586 0.000 0.873 111 D CB 0.105 40.331 40.800 -0.956 0.000 0.955 111 D HN 0.425 nan 8.370 nan 0.000 0.515 112 F N -0.116 119.827 119.950 -0.011 0.000 2.834 112 F HA 0.342 4.869 4.527 0.000 0.000 0.332 112 F C 1.409 177.206 175.800 -0.005 0.000 1.056 112 F CA -0.425 57.572 58.000 -0.006 0.000 1.178 112 F CB 0.420 39.420 39.000 -0.000 0.000 1.037 112 F HN -0.218 nan 8.300 nan 0.000 0.580 113 G N 0.033 108.918 108.800 0.142 0.000 2.537 113 G HA2 0.530 4.490 3.960 0.001 0.000 0.323 113 G HA3 0.530 4.490 3.960 0.001 0.000 0.323 113 G C 0.188 175.105 174.900 0.029 0.000 1.207 113 G CA 0.072 45.220 45.100 0.080 0.000 0.976 113 G HN 0.063 nan 8.290 nan 0.000 0.487 114 V N -3.593 116.327 119.914 0.010 0.000 3.359 114 V HA 0.355 4.475 4.120 0.001 0.000 0.270 114 V C -0.131 175.948 176.094 -0.025 0.000 1.583 114 V CA 0.354 62.650 62.300 -0.008 0.000 1.019 114 V CB 0.698 32.517 31.823 -0.005 0.000 0.831 114 V HN 0.528 nan 8.190 nan 0.000 0.426 115 D N 0.384 120.762 120.400 -0.037 0.000 2.362 115 D HA 0.427 5.068 4.640 0.001 0.000 0.247 115 D C 0.977 177.224 176.300 -0.088 0.000 1.050 115 D CA -0.136 53.825 54.000 -0.065 0.000 0.839 115 D CB 2.939 43.691 40.800 -0.080 0.000 1.283 115 D HN -0.064 nan 8.370 nan 0.000 0.477 116 V N 3.519 123.373 119.914 -0.100 0.000 2.469 116 V HA -0.132 3.988 4.120 0.001 0.000 0.251 116 V C 2.284 178.263 176.094 -0.192 0.000 1.064 116 V CA 2.192 64.412 62.300 -0.132 0.000 1.066 116 V CB -0.394 31.346 31.823 -0.139 0.000 0.667 116 V HN 0.752 nan 8.190 nan 0.000 0.461 117 G N -0.240 108.432 108.800 -0.214 0.000 2.464 117 G HA2 -0.095 3.865 3.960 0.001 0.000 0.217 117 G HA3 -0.095 3.865 3.960 0.001 0.000 0.217 117 G C 1.057 175.715 174.900 -0.404 0.000 1.138 117 G CA -0.025 44.889 45.100 -0.310 0.000 0.793 117 G HN 0.381 nan 8.290 nan 0.000 0.539 118 R N 1.266 121.600 120.500 -0.277 0.000 2.860 118 R HA 0.147 4.488 4.340 0.001 0.000 0.282 118 R C -0.437 175.824 176.300 -0.064 0.000 1.408 118 R CA -0.385 55.586 56.100 -0.215 0.000 1.636 118 R CB 0.205 30.407 30.300 -0.164 0.000 1.187 118 R HN 0.407 nan 8.270 nan 0.000 0.611 119 N N 1.034 119.715 118.700 -0.032 0.000 2.451 119 N HA 0.066 4.806 4.740 0.001 0.000 0.264 119 N C 0.733 176.285 175.510 0.070 0.000 1.167 119 N CA -0.462 52.598 53.050 0.017 0.000 0.898 119 N CB -0.087 38.397 38.487 -0.006 0.000 1.176 119 N HN 0.301 nan 8.380 nan 0.000 0.507 120 I N -1.595 119.029 120.570 0.091 0.000 4.198 120 I HA -0.380 3.790 4.170 0.001 0.000 0.096 120 I C 0.461 176.630 176.117 0.087 0.000 0.540 120 I CA 1.837 63.192 61.300 0.091 0.000 1.132 120 I CB -0.926 37.125 38.000 0.084 0.000 1.005 120 I HN 0.538 nan 8.210 nan 0.000 0.186 121 I N -1.232 119.392 120.570 0.090 0.000 3.102 121 I HA 0.671 4.841 4.170 0.001 0.000 0.310 121 I C -0.147 176.022 176.117 0.088 0.000 1.246 121 I CA -0.178 61.166 61.300 0.072 0.000 0.979 121 I CB 2.228 40.270 38.000 0.069 0.000 1.267 121 I HN 0.095 nan 8.210 nan 0.000 0.451 122 G N 2.232 111.071 108.800 0.066 0.000 2.619 122 G HA2 0.783 4.743 3.960 0.001 0.000 0.296 122 G HA3 0.783 4.743 3.960 0.001 0.000 0.296 122 G C -1.355 173.570 174.900 0.042 0.000 1.334 122 G CA -0.666 44.507 45.100 0.122 0.000 0.934 122 G HN 0.965 nan 8.290 nan 0.000 0.476 123 G N -0.575 108.286 108.800 0.101 0.000 2.742 123 G HA2 0.511 4.471 3.960 0.001 0.000 0.296 123 G HA3 0.511 4.471 3.960 0.001 0.000 0.296 123 G C -0.365 174.615 174.900 0.134 0.000 1.436 123 G CA -0.431 44.700 45.100 0.051 0.000 0.928 123 G HN 0.818 nan 8.290 nan 0.000 0.520 124 S N 0.164 115.959 115.700 0.159 0.000 2.558 124 S HA 0.111 4.581 4.470 0.001 0.000 0.293 124 S C 0.915 175.574 174.600 0.098 0.000 1.292 124 S CA 0.833 59.125 58.200 0.154 0.000 1.063 124 S CB 0.883 64.172 63.200 0.149 0.000 0.831 124 S HN 0.794 nan 8.310 nan 0.000 0.499 125 D N -0.231 120.228 120.400 0.099 0.000 2.340 125 D HA 0.163 4.803 4.640 0.001 0.000 0.217 125 D C 0.259 176.595 176.300 0.060 0.000 1.081 125 D CA -0.197 53.851 54.000 0.080 0.000 0.842 125 D CB 0.039 40.896 40.800 0.094 0.000 0.934 125 D HN 0.392 nan 8.370 nan 0.000 0.511 126 S N -2.224 113.509 115.700 0.055 0.000 2.597 126 S HA 0.206 4.676 4.470 0.001 0.000 0.274 126 S C 0.477 175.100 174.600 0.038 0.000 1.132 126 S CA -0.563 57.662 58.200 0.042 0.000 0.835 126 S CB 1.027 64.251 63.200 0.040 0.000 1.092 126 S HN -0.173 nan 8.310 nan 0.000 0.457 127 V N 1.459 121.390 119.914 0.029 0.000 2.469 127 V HA -0.156 3.965 4.120 0.001 0.000 0.251 127 V C 2.470 178.581 176.094 0.029 0.000 1.064 127 V CA 2.572 64.887 62.300 0.025 0.000 1.066 127 V CB -1.296 30.538 31.823 0.019 0.000 0.667 127 V HN 0.891 nan 8.190 nan 0.000 0.461 128 E N 0.667 120.884 120.200 0.028 0.000 2.007 128 E HA -0.155 4.195 4.350 0.001 0.000 0.194 128 E C 2.465 179.084 176.600 0.033 0.000 0.999 128 E CA 1.755 58.171 56.400 0.026 0.000 0.811 128 E CB -0.781 28.932 29.700 0.022 0.000 0.762 128 E HN 0.494 nan 8.360 nan 0.000 0.450 129 S N 0.669 116.392 115.700 0.039 0.000 2.402 129 S HA -0.250 4.220 4.470 0.001 0.000 0.233 129 S C 1.884 176.525 174.600 0.068 0.000 1.030 129 S CA 1.044 59.273 58.200 0.048 0.000 1.003 129 S CB -0.498 62.737 63.200 0.059 0.000 0.813 129 S HN 0.411 nan 8.310 nan 0.000 0.477 130 A N 3.264 126.128 122.820 0.073 0.000 1.824 130 A HA -0.171 4.150 4.320 0.001 0.000 0.215 130 A C 1.965 179.596 177.584 0.079 0.000 1.209 130 A CA 1.566 53.660 52.037 0.095 0.000 0.614 130 A CB -1.051 17.990 19.000 0.069 0.000 0.852 130 A HN 0.472 nan 8.150 nan 0.000 0.447 131 N N -0.220 118.512 118.700 0.054 0.000 2.089 131 N HA -0.271 4.470 4.740 0.001 0.000 0.198 131 N C 1.872 177.410 175.510 0.046 0.000 1.017 131 N CA 1.975 55.051 53.050 0.044 0.000 0.880 131 N CB -0.558 37.947 38.487 0.030 0.000 1.042 131 N HN 0.655 nan 8.380 nan 0.000 0.446 132 R N 1.258 121.782 120.500 0.041 0.000 2.070 132 R HA -0.091 4.249 4.340 0.001 0.000 0.232 132 R C 1.887 178.213 176.300 0.045 0.000 1.138 132 R CA 1.594 57.714 56.100 0.034 0.000 0.936 132 R CB -0.116 30.199 30.300 0.025 0.000 0.839 132 R HN 0.281 nan 8.270 nan 0.000 0.429 133 E N 0.244 120.474 120.200 0.049 0.000 2.153 133 E HA -0.174 4.177 4.350 0.001 0.000 0.194 133 E C 2.039 178.611 176.600 -0.046 0.000 0.988 133 E CA 1.438 57.850 56.400 0.020 0.000 0.811 133 E CB -0.069 29.621 29.700 -0.017 0.000 0.746 133 E HN 0.441 nan 8.360 nan 0.000 0.466 134 I N 1.013 121.612 120.570 0.048 0.000 2.090 134 I HA -0.284 3.886 4.170 0.001 0.000 0.236 134 I C 2.600 178.840 176.117 0.204 0.000 1.064 134 I CA 1.053 62.452 61.300 0.166 0.000 1.324 134 I CB -0.486 37.595 38.000 0.136 0.000 1.044 134 I HN 0.098 nan 8.210 nan 0.000 0.399 135 A N 0.722 123.614 122.820 0.120 0.000 1.948 135 A HA -0.246 4.075 4.320 0.001 0.000 0.220 135 A C 2.393 180.017 177.584 0.068 0.000 1.177 135 A CA 1.687 53.780 52.037 0.093 0.000 0.636 135 A CB -0.984 18.047 19.000 0.051 0.000 0.815 135 A HN 0.503 nan 8.150 nan 0.000 0.449 136 L N -2.494 118.758 121.223 0.049 0.000 2.083 136 L HA -0.162 4.178 4.340 0.001 0.000 0.209 136 L C 2.220 179.007 176.870 -0.139 0.000 1.083 136 L CA 1.483 56.296 54.840 -0.045 0.000 0.752 136 L CB -0.145 41.898 42.059 -0.028 0.000 0.899 136 L HN 0.664 nan 8.230 nan 0.000 0.433 137 W N -1.666 119.511 121.300 -0.206 0.000 2.762 137 W HA 0.173 4.833 4.660 0.000 0.000 0.265 137 W C 0.229 176.525 176.519 -0.372 0.000 1.263 137 W CA -0.460 56.703 57.345 -0.303 0.000 1.411 137 W CB 0.188 29.397 29.460 -0.417 0.000 1.065 137 W HN -0.156 nan 8.180 nan 0.000 0.609 138 F N 0.805 120.848 119.950 0.156 0.000 2.546 138 F HA 0.408 4.935 4.527 0.001 0.000 0.320 138 F C 0.351 176.178 175.800 0.046 0.000 1.076 138 F CA -1.477 56.586 58.000 0.104 0.000 0.928 138 F CB 1.263 40.327 39.000 0.105 0.000 1.189 138 F HN -0.573 nan 8.300 nan 0.000 0.465 139 K N 3.310 123.835 120.400 0.208 0.000 2.201 139 K HA 0.259 4.579 4.320 0.001 0.000 0.278 139 K C -1.933 174.747 176.600 0.133 0.000 1.027 139 K CA -1.502 54.855 56.287 0.118 0.000 0.909 139 K CB 1.251 33.790 32.500 0.064 0.000 1.062 139 K HN 0.213 nan 8.250 nan 0.000 0.465 140 P HA -0.309 nan 4.420 nan 0.000 0.222 140 P C 0.741 178.071 177.300 0.051 0.000 1.155 140 P CA 1.554 64.691 63.100 0.060 0.000 0.890 140 P CB 0.202 31.925 31.700 0.038 0.000 0.790 141 E N -0.459 119.773 120.200 0.053 0.000 2.502 141 E HA -0.095 4.255 4.350 0.001 0.000 0.194 141 E C 1.038 177.672 176.600 0.057 0.000 1.062 141 E CA 0.709 57.134 56.400 0.042 0.000 0.867 141 E CB -0.689 29.031 29.700 0.032 0.000 0.888 141 E HN 0.403 nan 8.360 nan 0.000 0.510 142 E N 0.642 120.903 120.200 0.101 0.000 2.479 142 E HA 0.222 4.573 4.350 0.001 0.000 0.193 142 E C 0.068 176.713 176.600 0.075 0.000 1.049 142 E CA -0.023 56.467 56.400 0.149 0.000 0.870 142 E CB 0.391 30.285 29.700 0.322 0.000 0.944 142 E HN 0.219 nan 8.360 nan 0.000 0.492 143 L N 1.720 122.948 121.223 0.008 0.000 2.346 143 L HA 0.405 4.746 4.340 0.001 0.000 0.276 143 L C 0.036 176.872 176.870 -0.058 0.000 1.006 143 L CA -0.846 53.942 54.840 -0.087 0.000 0.817 143 L CB 1.665 43.660 42.059 -0.107 0.000 1.272 143 L HN -0.078 nan 8.230 nan 0.000 0.421 144 L N 1.367 122.543 121.223 -0.077 0.000 2.476 144 L HA 0.183 4.523 4.340 0.001 0.000 0.264 144 L C 1.296 178.143 176.870 -0.039 0.000 1.224 144 L CA 0.199 55.010 54.840 -0.049 0.000 0.821 144 L CB 0.597 42.624 42.059 -0.053 0.000 1.101 144 L HN 0.861 nan 8.230 nan 0.000 0.488 145 T N -4.132 110.408 114.554 -0.023 0.000 3.010 145 T HA 0.107 4.458 4.350 0.001 0.000 0.252 145 T C 0.546 175.239 174.700 -0.012 0.000 0.963 145 T CA -0.350 61.740 62.100 -0.017 0.000 0.952 145 T CB 0.298 69.160 68.868 -0.010 0.000 1.182 145 T HN 0.377 nan 8.240 nan 0.000 0.495 146 E N 2.534 122.728 120.200 -0.009 0.000 1.861 146 E HA 0.410 4.761 4.350 0.001 0.000 0.263 146 E C -1.032 175.567 176.600 -0.001 0.000 1.137 146 E CA -0.106 56.292 56.400 -0.003 0.000 0.944 146 E CB 1.238 30.938 29.700 -0.001 0.000 1.092 146 E HN 0.281 nan 8.360 nan 0.000 0.420 147 V N 4.378 124.294 119.914 0.003 0.000 2.328 147 V HA 0.165 4.285 4.120 0.001 0.000 0.278 147 V C -0.374 175.739 176.094 0.031 0.000 1.021 147 V CA -0.828 61.481 62.300 0.015 0.000 0.838 147 V CB 0.753 32.585 31.823 0.015 0.000 0.999 147 V HN 0.376 nan 8.190 nan 0.000 0.447 148 K N 6.584 127.008 120.400 0.040 0.000 2.521 148 K HA 0.614 4.935 4.320 0.001 0.000 0.248 148 K C -2.308 174.337 176.600 0.075 0.000 0.978 148 K CA -1.387 54.931 56.287 0.052 0.000 0.947 148 K CB 0.900 33.422 32.500 0.037 0.000 1.165 148 K HN 0.422 nan 8.250 nan 0.000 0.445 149 P HA 0.173 nan 4.420 nan 0.000 0.279 149 P C -0.695 176.665 177.300 0.100 0.000 1.276 149 P CA -0.708 62.477 63.100 0.141 0.000 0.801 149 P CB 0.658 32.523 31.700 0.275 0.000 1.127 150 N N 1.621 120.355 118.700 0.057 0.000 2.412 150 N HA -0.016 4.725 4.740 0.001 0.000 0.258 150 N C -1.345 174.181 175.510 0.028 0.000 1.236 150 N CA -1.015 52.047 53.050 0.018 0.000 0.882 150 N CB 0.344 38.816 38.487 -0.025 0.000 1.066 150 N HN 0.224 nan 8.380 nan 0.000 0.465 151 P HA -0.017 nan 4.420 nan 0.000 0.239 151 P C 0.038 177.349 177.300 0.019 0.000 1.184 151 P CA 0.671 63.798 63.100 0.045 0.000 0.760 151 P CB 0.408 32.129 31.700 0.035 0.000 0.884 152 N N -0.557 118.131 118.700 -0.021 0.000 2.322 152 N HA 0.119 4.859 4.740 0.001 0.000 0.181 152 N C 1.741 177.187 175.510 -0.107 0.000 1.088 152 N CA 0.170 53.192 53.050 -0.047 0.000 0.885 152 N CB 0.046 38.503 38.487 -0.050 0.000 1.013 152 N HN 0.226 nan 8.380 nan 0.000 0.472 153 L N -0.172 120.937 121.223 -0.190 0.000 2.156 153 L HA -0.027 4.314 4.340 0.001 0.000 0.208 153 L C 0.018 176.546 176.870 -0.571 0.000 1.095 153 L CA 1.096 55.666 54.840 -0.449 0.000 0.770 153 L CB -0.061 41.586 42.059 -0.686 0.000 0.914 153 L HN 0.053 nan 8.230 nan 0.000 0.439 154 Y N -1.145 119.154 120.300 -0.002 0.000 2.602 154 Y HA 0.403 4.954 4.550 0.001 0.000 0.342 154 Y C 0.140 176.043 175.900 0.004 0.000 1.029 154 Y CA -1.550 56.553 58.100 0.005 0.000 1.080 154 Y CB 1.210 39.679 38.460 0.015 0.000 1.284 154 Y HN -0.047 nan 8.280 nan 0.000 0.485 155 E N 0.000 120.309 120.200 0.182 0.000 2.725 155 E HA 0.000 4.350 4.350 0.001 0.000 0.291 155 E CA 0.000 56.459 56.400 0.098 0.000 0.976 155 E CB 0.000 29.737 29.700 0.062 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440