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 2bku_1_A DATA FIRST_RESID 9 DATA SEQUENCE VQFKLVLVGD GGTGKTTFVK RHLTGEFEKK YVPTLGVEVH PLVFHTNRGP DATA SEQUENCE IKFNVWDTAG QEKFGGLRDG YYIQAQCAII MFDVTSRVTY KNVPNWHRDL DATA SEQUENCE VRVCENIPIV LCGNKVDIKD RKVKAKSIVF HRKKNLQYYD ISAKSNYNFE DATA SEQUENCE KPFLWLARKL IGDPNLEFV 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 175.868 176.094 -0.377 0.000 1.182 9 V CA 0.000 62.139 62.300 -0.269 0.000 1.235 9 V CB 0.000 31.725 31.823 -0.164 0.000 1.184 10 Q N 3.754 123.219 119.800 -0.559 0.000 2.421 10 Q HA 0.913 5.253 4.340 0.000 0.000 0.280 10 Q C -1.983 173.575 176.000 -0.737 0.000 1.085 10 Q CA -0.865 54.648 55.803 -0.483 0.000 0.807 10 Q CB 3.174 31.780 28.738 -0.219 0.000 1.405 10 Q HN 0.383 nan 8.270 nan 0.000 0.419 11 F N 0.114 120.004 119.950 -0.100 0.000 2.578 11 F HA 0.454 4.981 4.527 -0.000 0.000 0.311 11 F C -0.284 175.609 175.800 0.155 0.000 1.094 11 F CA -0.913 57.092 58.000 0.007 0.000 0.923 11 F CB 2.435 41.422 39.000 -0.022 0.000 1.230 11 F HN 0.494 nan 8.300 nan 0.000 0.450 12 K N 3.435 124.047 120.400 0.354 0.000 2.258 12 K HA 0.554 4.874 4.320 0.000 0.000 0.284 12 K C -1.443 175.366 176.600 0.348 0.000 1.051 12 K CA -0.375 56.102 56.287 0.317 0.000 0.923 12 K CB 0.782 33.359 32.500 0.129 0.000 1.046 12 K HN 0.790 nan 8.250 nan 0.000 0.474 13 L N 6.377 127.855 121.223 0.424 0.000 2.343 13 L HA 0.354 4.694 4.340 0.000 0.000 0.278 13 L C -0.801 176.256 176.870 0.312 0.000 0.996 13 L CA -0.973 54.084 54.840 0.361 0.000 0.831 13 L CB 1.535 43.856 42.059 0.436 0.000 1.232 13 L HN 0.485 nan 8.230 nan 0.000 0.413 14 V N 3.160 123.192 119.914 0.196 0.000 2.465 14 V HA 0.518 4.638 4.120 0.000 0.000 0.279 14 V C -0.569 175.600 176.094 0.126 0.000 1.045 14 V CA -0.659 61.763 62.300 0.203 0.000 0.938 14 V CB 1.483 33.398 31.823 0.153 0.000 0.986 14 V HN 0.671 nan 8.190 nan 0.000 0.467 15 L N 7.227 128.539 121.223 0.149 0.000 2.305 15 L HA 0.852 5.192 4.340 0.000 0.000 0.284 15 L C -0.206 176.667 176.870 0.005 0.000 1.013 15 L CA -0.164 54.713 54.840 0.062 0.000 0.819 15 L CB 1.437 43.559 42.059 0.106 0.000 1.227 15 L HN 0.942 nan 8.230 nan 0.000 0.417 16 V N 2.064 121.903 119.914 -0.125 0.000 3.102 16 V HA 1.141 5.261 4.120 0.000 0.000 0.312 16 V C -0.183 175.514 176.094 -0.663 0.000 1.135 16 V CA 0.041 62.142 62.300 -0.332 0.000 1.022 16 V CB 1.351 33.035 31.823 -0.232 0.000 1.056 16 V HN 1.287 nan 8.190 nan 0.000 0.436 17 G N 0.656 108.635 108.800 -1.369 0.000 2.345 17 G HA2 0.320 4.280 3.960 0.000 0.000 0.310 17 G HA3 0.320 4.280 3.960 0.000 0.000 0.310 17 G C -1.700 172.760 174.900 -0.733 0.000 1.476 17 G CA -0.633 43.681 45.100 -1.309 0.000 0.978 17 G HN 0.953 nan 8.290 nan 0.000 0.656 18 D N -0.046 120.309 120.400 -0.076 0.000 2.419 18 D HA 0.438 5.078 4.640 0.000 0.000 0.236 18 D C 1.344 177.719 176.300 0.126 0.000 1.165 18 D CA 1.308 55.477 54.000 0.282 0.000 0.882 18 D CB 0.703 41.684 40.800 0.302 0.000 1.201 18 D HN 0.782 nan 8.370 nan 0.000 0.443 19 G N -0.322 108.595 108.800 0.195 0.000 2.432 19 G HA2 0.375 4.335 3.960 0.000 0.000 0.239 19 G HA3 0.375 4.335 3.960 0.000 0.000 0.239 19 G C 1.079 175.975 174.900 -0.007 0.000 1.291 19 G CA -0.013 45.194 45.100 0.177 0.000 0.863 19 G HN 0.799 nan 8.290 nan 0.000 0.560 20 G N 0.835 109.516 108.800 -0.199 0.000 2.162 20 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 20 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 20 G C 1.285 176.032 174.900 -0.255 0.000 0.976 20 G CA 1.384 46.119 45.100 -0.607 0.000 0.655 20 G HN 1.761 nan 8.290 nan 0.000 0.533 21 T N -2.187 112.304 114.554 -0.105 0.000 3.085 21 T HA 0.409 4.760 4.350 0.000 0.000 0.263 21 T C 2.182 176.851 174.700 -0.052 0.000 1.127 21 T CA 1.518 63.582 62.100 -0.060 0.000 1.103 21 T CB 0.250 69.097 68.868 -0.035 0.000 0.921 21 T HN 2.210 nan 8.240 nan 0.000 0.510 22 G N 1.318 110.103 108.800 -0.024 0.000 2.135 22 G HA2 -0.208 3.753 3.960 0.000 0.000 0.183 22 G HA3 -0.208 3.753 3.960 0.000 0.000 0.183 22 G C 0.651 175.609 174.900 0.096 0.000 1.004 22 G CA 0.167 45.291 45.100 0.040 0.000 0.677 22 G HN 0.500 nan 8.290 nan 0.000 0.512 23 K N -0.357 120.086 120.400 0.071 0.000 1.985 23 K HA -0.063 4.257 4.320 0.000 0.000 0.210 23 K C 2.573 179.288 176.600 0.191 0.000 1.047 23 K CA 1.921 58.274 56.287 0.109 0.000 0.932 23 K CB -0.358 32.172 32.500 0.049 0.000 0.716 23 K HN 0.292 nan 8.250 nan 0.000 0.439 24 T N 0.981 115.624 114.554 0.148 0.000 2.708 24 T HA -0.126 4.224 4.350 0.000 0.000 0.266 24 T C 1.969 176.751 174.700 0.135 0.000 1.037 24 T CA 1.861 64.042 62.100 0.136 0.000 1.146 24 T CB -0.451 68.479 68.868 0.102 0.000 0.865 24 T HN 0.299 nan 8.240 nan 0.000 0.435 25 T N 2.073 116.698 114.554 0.119 0.000 2.635 25 T HA -0.145 4.205 4.350 0.000 0.000 0.267 25 T C 1.542 176.395 174.700 0.254 0.000 1.040 25 T CA 1.377 63.533 62.100 0.093 0.000 1.156 25 T CB -0.641 68.245 68.868 0.029 0.000 0.863 25 T HN 0.309 nan 8.240 nan 0.000 0.430 26 F N 1.770 121.823 119.950 0.172 0.000 2.069 26 F HA -0.156 4.371 4.527 0.000 0.000 0.298 26 F C 2.326 178.322 175.800 0.327 0.000 1.113 26 F CA 0.872 59.033 58.000 0.268 0.000 1.214 26 F CB -0.750 38.351 39.000 0.169 0.000 0.978 26 F HN -0.064 nan 8.300 nan 0.000 0.474 27 V N 0.586 120.633 119.914 0.222 0.000 2.307 27 V HA -0.260 3.860 4.120 0.000 0.000 0.245 27 V C 2.518 178.647 176.094 0.057 0.000 1.045 27 V CA 1.859 64.220 62.300 0.101 0.000 1.024 27 V CB -0.655 31.267 31.823 0.166 0.000 0.651 27 V HN 0.192 nan 8.190 nan 0.000 0.449 28 K N -0.029 120.407 120.400 0.061 0.000 2.103 28 K HA -0.131 4.190 4.320 0.000 0.000 0.207 28 K C 2.269 178.887 176.600 0.030 0.000 1.048 28 K CA 1.115 57.398 56.287 -0.007 0.000 0.930 28 K CB -0.431 32.062 32.500 -0.012 0.000 0.716 28 K HN 0.305 nan 8.250 nan 0.000 0.444 29 R N 0.232 120.805 120.500 0.122 0.000 2.073 29 R HA -0.110 4.231 4.340 0.000 0.000 0.234 29 R C 2.195 178.607 176.300 0.187 0.000 1.134 29 R CA 1.426 57.636 56.100 0.183 0.000 0.952 29 R CB -0.525 29.988 30.300 0.354 0.000 0.850 29 R HN 0.389 nan 8.270 nan 0.000 0.433 30 H N -0.038 119.084 119.070 0.086 0.000 2.421 30 H HA -0.116 4.441 4.556 0.001 0.000 0.298 30 H C 1.735 176.983 175.328 -0.133 0.000 1.087 30 H CA 1.409 57.412 56.048 -0.074 0.000 1.330 30 H CB 0.020 29.525 29.762 -0.428 0.000 1.388 30 H HN 0.024 nan 8.280 nan 0.000 0.526 31 L N -0.152 121.052 121.223 -0.032 0.000 2.023 31 L HA -0.089 4.251 4.340 0.000 0.000 0.205 31 L C 2.204 179.015 176.870 -0.098 0.000 1.073 31 L CA 2.286 57.056 54.840 -0.118 0.000 0.745 31 L CB -0.455 41.489 42.059 -0.191 0.000 0.900 31 L HN 0.474 nan 8.230 nan 0.000 0.435 32 T N -5.853 108.660 114.554 -0.068 0.000 2.958 32 T HA 0.377 4.727 4.350 0.000 0.000 0.256 32 T C 1.313 175.994 174.700 -0.032 0.000 0.983 32 T CA 0.416 62.481 62.100 -0.058 0.000 0.924 32 T CB 0.546 69.373 68.868 -0.069 0.000 1.136 32 T HN 0.539 nan 8.240 nan 0.000 0.506 33 G N 1.336 110.131 108.800 -0.010 0.000 2.176 33 G HA2 -0.207 3.753 3.960 0.000 0.000 0.253 33 G HA3 -0.207 3.753 3.960 0.000 0.000 0.253 33 G C -0.273 174.633 174.900 0.011 0.000 0.979 33 G CA 0.044 45.135 45.100 -0.015 0.000 0.641 33 G HN 0.657 nan 8.290 nan 0.000 0.530 34 E N -0.317 119.899 120.200 0.026 0.000 2.200 34 E HA 0.492 4.842 4.350 0.000 0.000 0.283 34 E C -0.771 175.895 176.600 0.111 0.000 1.015 34 E CA -0.887 55.543 56.400 0.051 0.000 0.819 34 E CB 1.005 30.712 29.700 0.011 0.000 1.081 34 E HN 0.210 nan 8.360 nan 0.000 0.397 35 F N 3.395 123.346 119.950 0.001 0.000 2.350 35 F HA 0.161 4.689 4.527 0.000 0.000 0.365 35 F C 0.197 176.017 175.800 0.034 0.000 1.122 35 F CA -0.816 57.200 58.000 0.026 0.000 1.139 35 F CB 0.594 39.603 39.000 0.015 0.000 1.220 35 F HN 0.301 nan 8.300 nan 0.000 0.499 36 E N 5.140 125.052 120.200 -0.479 0.000 2.324 36 E HA 0.126 4.477 4.350 0.000 0.000 0.271 36 E C 0.225 176.446 176.600 -0.632 0.000 1.028 36 E CA 0.350 56.516 56.400 -0.389 0.000 0.890 36 E CB 1.018 30.580 29.700 -0.230 0.000 1.004 36 E HN 0.755 nan 8.360 nan 0.000 0.431 37 K N 2.844 123.086 120.400 -0.264 0.000 2.141 37 K HA 0.130 4.450 4.320 0.000 0.000 0.202 37 K C 0.208 176.786 176.600 -0.037 0.000 1.045 37 K CA 0.147 56.368 56.287 -0.109 0.000 0.971 37 K CB 0.157 32.700 32.500 0.071 0.000 0.795 37 K HN 0.266 nan 8.250 nan 0.000 0.459 38 K N 1.673 122.063 120.400 -0.017 0.000 2.451 38 K HA -0.048 4.273 4.320 0.000 0.000 0.280 38 K C -0.705 175.934 176.600 0.064 0.000 1.020 38 K CA 0.133 56.434 56.287 0.024 0.000 1.008 38 K CB 0.317 32.815 32.500 -0.003 0.000 0.917 38 K HN 0.002 nan 8.250 nan 0.000 0.478 39 Y N 3.818 124.104 120.300 -0.023 0.000 2.504 39 Y HA 0.175 4.725 4.550 -0.000 0.000 0.351 39 Y C -0.792 175.104 175.900 -0.006 0.000 0.988 39 Y CA -0.720 57.373 58.100 -0.012 0.000 1.239 39 Y CB 0.398 38.868 38.460 0.016 0.000 1.128 39 Y HN 0.125 nan 8.280 nan 0.000 0.525 40 V N 9.110 128.848 119.914 -0.293 0.000 2.334 40 V HA 0.512 4.632 4.120 0.000 0.000 0.281 40 V C -1.825 173.994 176.094 -0.458 0.000 1.016 40 V CA -1.487 60.574 62.300 -0.398 0.000 0.832 40 V CB 0.632 32.337 31.823 -0.197 0.000 0.999 40 V HN 0.875 nan 8.190 nan 0.000 0.439 41 P HA 0.165 nan 4.420 nan 0.000 0.262 41 P C 0.327 177.489 177.300 -0.230 0.000 1.182 41 P CA 0.386 63.288 63.100 -0.330 0.000 0.761 41 P CB 0.231 31.822 31.700 -0.183 0.000 0.795 42 T N 3.145 117.673 114.554 -0.044 0.000 2.916 42 T HA 0.224 4.574 4.350 0.000 0.000 0.303 42 T C 0.388 175.051 174.700 -0.061 0.000 1.025 42 T CA 0.385 62.459 62.100 -0.043 0.000 1.142 42 T CB 0.328 69.218 68.868 0.035 0.000 0.947 42 T HN 0.341 nan 8.240 nan 0.000 0.544 43 L N 4.516 125.672 121.223 -0.111 0.000 2.287 43 L HA 0.509 4.849 4.340 0.000 0.000 0.280 43 L C 1.095 177.991 176.870 0.045 0.000 1.055 43 L CA 1.037 55.835 54.840 -0.070 0.000 0.863 43 L CB -0.660 41.308 42.059 -0.153 0.000 1.245 43 L HN 0.975 nan 8.230 nan 0.000 0.432 44 G N 3.321 112.218 108.800 0.161 0.000 4.766 44 G HA2 -0.230 3.731 3.960 0.000 0.000 0.314 44 G HA3 -0.230 3.731 3.960 0.000 0.000 0.314 44 G C -0.044 174.848 174.900 -0.013 0.000 1.427 44 G CA 0.229 45.468 45.100 0.232 0.000 1.024 44 G HN 1.037 nan 8.290 nan 0.000 0.754 45 V N 0.693 120.498 119.914 -0.180 0.000 3.023 45 V HA 0.646 4.766 4.120 0.000 0.000 0.294 45 V C -1.642 174.274 176.094 -0.297 0.000 1.324 45 V CA -0.211 61.876 62.300 -0.354 0.000 0.979 45 V CB 1.963 33.301 31.823 -0.809 0.000 1.093 45 V HN 0.736 nan 8.190 nan 0.000 0.434 46 E N 3.457 123.485 120.200 -0.286 0.000 2.145 46 E HA 0.599 4.950 4.350 0.000 0.000 0.270 46 E C -1.321 174.943 176.600 -0.561 0.000 0.906 46 E CA -0.543 55.624 56.400 -0.388 0.000 0.761 46 E CB 2.167 31.727 29.700 -0.232 0.000 1.116 46 E HN 0.563 nan 8.360 nan 0.000 0.408 47 V N 5.046 124.502 119.914 -0.763 0.000 2.370 47 V HA 0.295 4.415 4.120 0.000 0.000 0.279 47 V C -0.339 175.344 176.094 -0.685 0.000 1.029 47 V CA -0.563 61.255 62.300 -0.803 0.000 0.870 47 V CB 0.864 32.034 31.823 -1.089 0.000 0.984 47 V HN 0.625 nan 8.190 nan 0.000 0.451 48 H N 5.036 123.997 119.070 -0.182 0.000 2.759 48 H HA 0.419 4.976 4.556 0.001 0.000 0.354 48 H C -2.754 172.542 175.328 -0.053 0.000 1.074 48 H CA -1.858 54.127 56.048 -0.105 0.000 1.226 48 H CB 2.886 32.600 29.762 -0.079 0.000 1.648 48 H HN 0.387 nan 8.280 nan 0.000 0.529 49 P HA 0.235 nan 4.420 nan 0.000 0.286 49 P C -0.433 176.846 177.300 -0.035 0.000 1.269 49 P CA -0.367 62.754 63.100 0.034 0.000 0.787 49 P CB 1.347 33.048 31.700 0.001 0.000 0.920 50 L N 3.665 124.854 121.223 -0.056 0.000 2.333 50 L HA 0.471 4.811 4.340 0.000 0.000 0.280 50 L C -0.110 176.556 176.870 -0.341 0.000 1.004 50 L CA -1.120 53.556 54.840 -0.274 0.000 0.820 50 L CB 2.142 43.963 42.059 -0.397 0.000 1.247 50 L HN 0.103 nan 8.230 nan 0.000 0.416 51 V N 3.082 122.678 119.914 -0.531 0.000 2.513 51 V HA 0.482 4.602 4.120 0.000 0.000 0.299 51 V C -0.623 174.897 176.094 -0.957 0.000 1.035 51 V CA -0.503 61.464 62.300 -0.555 0.000 0.889 51 V CB 1.749 33.316 31.823 -0.428 0.000 0.988 51 V HN 0.387 nan 8.190 nan 0.000 0.440 52 F N 2.150 121.766 119.950 -0.558 0.000 2.507 52 F HA 0.515 5.042 4.527 0.000 0.000 0.325 52 F C 0.082 175.477 175.800 -0.674 0.000 1.116 52 F CA -0.651 56.921 58.000 -0.713 0.000 0.930 52 F CB 1.535 39.923 39.000 -1.020 0.000 1.146 52 F HN 0.550 nan 8.300 nan 0.000 0.447 53 H N 0.325 119.333 119.070 -0.102 0.000 2.818 53 H HA 0.314 4.871 4.556 0.001 0.000 0.269 53 H C 0.420 175.741 175.328 -0.011 0.000 1.277 53 H CA -0.732 55.287 56.048 -0.049 0.000 1.290 53 H CB 0.100 29.842 29.762 -0.034 0.000 1.479 53 H HN 0.586 nan 8.280 nan 0.000 0.507 54 T N -1.106 113.491 114.554 0.072 0.000 2.810 54 T HA 0.008 4.358 4.350 0.000 0.000 0.277 54 T C 1.535 176.319 174.700 0.140 0.000 0.973 54 T CA -0.668 61.522 62.100 0.150 0.000 0.949 54 T CB 0.850 69.831 68.868 0.189 0.000 1.075 54 T HN 0.770 nan 8.240 nan 0.000 0.537 55 N N -0.048 118.741 118.700 0.148 0.000 2.512 55 N HA -0.100 4.641 4.740 0.000 0.000 0.183 55 N C 0.921 176.480 175.510 0.082 0.000 1.073 55 N CA 0.187 53.300 53.050 0.104 0.000 0.911 55 N CB -0.001 38.543 38.487 0.095 0.000 0.964 55 N HN 0.529 nan 8.380 nan 0.000 0.447 56 R N 0.940 121.493 120.500 0.088 0.000 3.039 56 R HA 0.261 4.602 4.340 0.000 0.000 0.336 56 R C 0.355 176.690 176.300 0.058 0.000 1.258 56 R CA 0.145 56.285 56.100 0.067 0.000 1.125 56 R CB 0.604 30.945 30.300 0.068 0.000 1.427 56 R HN 0.317 nan 8.270 nan 0.000 0.588 57 G N 1.946 110.780 108.800 0.057 0.000 2.760 57 G HA2 -0.220 3.740 3.960 0.000 0.000 0.246 57 G HA3 -0.220 3.740 3.960 0.000 0.000 0.246 57 G C -2.908 172.011 174.900 0.031 0.000 1.359 57 G CA -1.201 43.924 45.100 0.042 0.000 0.861 57 G HN 0.109 nan 8.290 nan 0.000 0.541 58 P HA 0.629 nan 4.420 nan 0.000 0.284 58 P C -0.168 177.092 177.300 -0.067 0.000 1.253 58 P CA -0.398 62.663 63.100 -0.066 0.000 0.800 58 P CB 0.908 32.556 31.700 -0.088 0.000 0.961 59 I N 2.202 122.724 120.570 -0.080 0.000 2.474 59 I HA 0.425 4.595 4.170 0.000 0.000 0.294 59 I C 0.349 176.389 176.117 -0.128 0.000 1.005 59 I CA -0.877 60.382 61.300 -0.067 0.000 1.113 59 I CB 2.127 40.142 38.000 0.025 0.000 1.289 59 I HN 0.193 nan 8.210 nan 0.000 0.436 60 K N 5.947 126.233 120.400 -0.189 0.000 2.358 60 K HA 0.513 4.833 4.320 0.000 0.000 0.260 60 K C -1.688 174.808 176.600 -0.174 0.000 0.956 60 K CA -0.442 55.754 56.287 -0.152 0.000 0.834 60 K CB 1.104 33.529 32.500 -0.125 0.000 1.102 60 K HN 0.313 nan 8.250 nan 0.000 0.431 61 F N 3.190 123.229 119.950 0.150 0.000 2.361 61 F HA 0.293 4.820 4.527 -0.001 0.000 0.364 61 F C 0.411 176.315 175.800 0.173 0.000 1.120 61 F CA -0.850 57.294 58.000 0.239 0.000 1.102 61 F CB 1.087 40.276 39.000 0.315 0.000 1.183 61 F HN 0.398 nan 8.300 nan 0.000 0.476 62 N N 3.606 122.518 118.700 0.353 0.000 2.415 62 N HA 0.120 4.860 4.740 0.000 0.000 0.250 62 N C -0.630 175.146 175.510 0.443 0.000 1.127 62 N CA 0.017 53.256 53.050 0.315 0.000 0.945 62 N CB 1.295 39.976 38.487 0.322 0.000 1.196 62 N HN 0.215 nan 8.380 nan 0.000 0.499 63 V N 2.938 123.044 119.914 0.320 0.000 2.461 63 V HA 0.141 4.262 4.120 0.000 0.000 0.275 63 V C -0.260 175.975 176.094 0.235 0.000 1.047 63 V CA -0.541 61.962 62.300 0.339 0.000 0.955 63 V CB 0.369 32.348 31.823 0.260 0.000 0.988 63 V HN 0.516 nan 8.190 nan 0.000 0.471 64 W N 3.259 124.618 121.300 0.099 0.000 2.288 64 W HA 0.383 5.045 4.660 0.005 0.000 0.325 64 W C 0.162 176.691 176.519 0.016 0.000 1.019 64 W CA -1.028 56.332 57.345 0.025 0.000 1.403 64 W CB 0.627 30.122 29.460 0.058 0.000 1.226 64 W HN 0.524 nan 8.180 nan 0.000 0.391 65 D N 3.149 123.595 120.400 0.076 0.000 2.453 65 D HA 0.083 4.723 4.640 0.000 0.000 0.223 65 D C 0.473 176.786 176.300 0.023 0.000 1.183 65 D CA 0.052 54.095 54.000 0.072 0.000 0.933 65 D CB 0.419 41.260 40.800 0.069 0.000 1.038 65 D HN 0.228 nan 8.370 nan 0.000 0.513 66 T N 0.291 114.890 114.554 0.074 0.000 2.882 66 T HA 0.643 4.993 4.350 0.000 0.000 0.287 66 T C 0.512 175.282 174.700 0.116 0.000 1.014 66 T CA -0.927 61.223 62.100 0.084 0.000 1.049 66 T CB 1.416 70.446 68.868 0.270 0.000 1.001 66 T HN 0.331 nan 8.240 nan 0.000 0.525 67 A N 0.775 123.706 122.820 0.184 0.000 2.425 67 A HA 0.594 4.914 4.320 0.000 0.000 0.249 67 A C 1.417 179.164 177.584 0.271 0.000 1.084 67 A CA -0.219 51.957 52.037 0.231 0.000 0.781 67 A CB -0.081 19.096 19.000 0.295 0.000 1.019 67 A HN 1.173 nan 8.150 nan 0.000 0.490 68 G N 0.389 109.347 108.800 0.262 0.000 2.719 68 G HA2 0.133 4.093 3.960 0.000 0.000 0.211 68 G HA3 0.133 4.093 3.960 0.000 0.000 0.211 68 G C 0.602 175.727 174.900 0.375 0.000 1.140 68 G CA -0.012 45.268 45.100 0.301 0.000 0.790 68 G HN 0.731 nan 8.290 nan 0.000 0.529 69 Q N 0.667 120.668 119.800 0.336 0.000 2.288 69 Q HA 0.149 4.489 4.340 0.000 0.000 0.258 69 Q C 0.878 176.968 176.000 0.150 0.000 0.957 69 Q CA -0.467 55.482 55.803 0.243 0.000 0.919 69 Q CB 1.549 30.443 28.738 0.260 0.000 1.185 69 Q HN 0.162 nan 8.270 nan 0.000 0.408 70 E N 3.656 123.903 120.200 0.079 0.000 2.086 70 E HA -0.270 4.080 4.350 0.000 0.000 0.200 70 E C 0.944 177.504 176.600 -0.066 0.000 1.012 70 E CA 1.730 58.144 56.400 0.023 0.000 0.812 70 E CB 0.252 29.946 29.700 -0.010 0.000 0.743 70 E HN 0.538 nan 8.360 nan 0.000 0.453 71 K N -0.675 119.579 120.400 -0.243 0.000 2.077 71 K HA -0.187 4.133 4.320 0.000 0.000 0.213 71 K C 1.607 177.992 176.600 -0.359 0.000 1.051 71 K CA 1.688 57.693 56.287 -0.470 0.000 0.929 71 K CB -0.334 31.552 32.500 -1.023 0.000 0.715 71 K HN 0.149 nan 8.250 nan 0.000 0.451 72 F N -0.223 119.784 119.950 0.094 0.000 2.750 72 F HA 0.259 4.786 4.527 0.001 0.000 0.297 72 F C 1.726 177.611 175.800 0.141 0.000 1.138 72 F CA -0.614 57.446 58.000 0.100 0.000 1.346 72 F CB -0.187 38.864 39.000 0.086 0.000 0.965 72 F HN -0.011 nan 8.300 nan 0.000 0.514 73 G N 0.319 109.265 108.800 0.245 0.000 2.462 73 G HA2 0.138 4.099 3.960 0.000 0.000 0.220 73 G HA3 0.138 4.099 3.960 0.000 0.000 0.220 73 G C 1.529 176.600 174.900 0.284 0.000 1.121 73 G CA 0.778 46.029 45.100 0.251 0.000 0.758 73 G HN 0.710 nan 8.290 nan 0.000 0.559 74 G N 0.197 109.141 108.800 0.239 0.000 2.591 74 G HA2 -0.345 3.616 3.960 0.000 0.000 0.298 74 G HA3 -0.345 3.616 3.960 0.000 0.000 0.298 74 G C 1.045 175.961 174.900 0.025 0.000 1.195 74 G CA 0.363 45.602 45.100 0.231 0.000 0.989 74 G HN 0.631 nan 8.290 nan 0.000 0.551 75 L N 1.493 122.567 121.223 -0.250 0.000 2.552 75 L HA 0.174 4.514 4.340 0.000 0.000 0.227 75 L C 2.085 178.614 176.870 -0.567 0.000 1.146 75 L CA 1.253 55.770 54.840 -0.539 0.000 0.858 75 L CB -0.452 41.115 42.059 -0.820 0.000 0.969 75 L HN 0.716 nan 8.230 nan 0.000 0.451 76 R N 0.435 120.699 120.500 -0.393 0.000 3.934 76 R HA -0.292 4.048 4.340 0.000 0.000 0.384 76 R C 1.165 177.183 176.300 -0.470 0.000 0.241 76 R CA 1.807 57.809 56.100 -0.164 0.000 1.241 76 R CB -1.482 28.763 30.300 -0.092 0.000 0.999 76 R HN 0.437 nan 8.270 nan 0.000 0.562 77 D N 1.183 121.228 120.400 -0.591 0.000 2.371 77 D HA -0.010 4.630 4.640 0.000 0.000 0.221 77 D C 1.622 177.497 176.300 -0.710 0.000 0.986 77 D CA 1.288 54.613 54.000 -1.125 0.000 0.899 77 D CB -0.737 39.755 40.800 -0.514 0.000 0.902 77 D HN 0.616 nan 8.370 nan 0.000 0.530 78 G N 0.252 108.746 108.800 -0.510 0.000 2.450 78 G HA2 -0.318 3.642 3.960 0.000 0.000 0.220 78 G HA3 -0.318 3.642 3.960 0.000 0.000 0.220 78 G C 1.028 175.744 174.900 -0.306 0.000 1.130 78 G CA 0.585 45.458 45.100 -0.379 0.000 0.760 78 G HN 0.291 nan 8.290 nan 0.000 0.557 79 Y N -0.249 119.957 120.300 -0.157 0.000 2.497 79 Y HA 0.042 4.593 4.550 0.003 0.000 0.292 79 Y C 2.155 178.027 175.900 -0.046 0.000 1.137 79 Y CA -0.153 57.913 58.100 -0.056 0.000 1.285 79 Y CB -0.429 38.156 38.460 0.209 0.000 0.991 79 Y HN 0.259 nan 8.280 nan 0.000 0.556 80 Y N -0.461 119.861 120.300 0.036 0.000 2.516 80 Y HA 0.099 4.646 4.550 -0.005 0.000 0.291 80 Y C 1.079 176.929 175.900 -0.083 0.000 1.131 80 Y CA -1.163 56.928 58.100 -0.015 0.000 1.281 80 Y CB -1.113 37.368 38.460 0.034 0.000 1.013 80 Y HN -0.031 nan 8.280 nan 0.000 0.554 81 I N 2.510 123.091 120.570 0.017 0.000 2.828 81 I HA -0.224 3.947 4.170 0.000 0.000 0.292 81 I C 0.756 176.828 176.117 -0.076 0.000 1.206 81 I CA 0.817 62.099 61.300 -0.031 0.000 1.420 81 I CB 0.297 38.261 38.000 -0.060 0.000 1.368 81 I HN 0.323 nan 8.210 nan 0.000 0.556 82 Q N 2.177 121.959 119.800 -0.030 0.000 2.374 82 Q HA -0.211 4.130 4.340 0.000 0.000 0.218 82 Q C 0.221 176.206 176.000 -0.026 0.000 0.691 82 Q CA 1.086 56.872 55.803 -0.028 0.000 1.340 82 Q CB -1.601 27.111 28.738 -0.043 0.000 1.498 82 Q HN 0.859 nan 8.270 nan 0.000 0.739 83 A N 0.855 123.657 122.820 -0.030 0.000 2.520 83 A HA 0.198 4.518 4.320 0.000 0.000 0.245 83 A C 1.115 178.736 177.584 0.062 0.000 1.072 83 A CA 0.487 52.526 52.037 0.003 0.000 0.761 83 A CB 0.226 19.233 19.000 0.012 0.000 1.004 83 A HN 0.326 nan 8.150 nan 0.000 0.499 84 Q N 0.217 120.089 119.800 0.120 0.000 2.356 84 Q HA 0.224 4.564 4.340 0.000 0.000 0.205 84 Q C 0.107 176.179 176.000 0.120 0.000 0.901 84 Q CA 0.694 56.584 55.803 0.145 0.000 0.938 84 Q CB 0.210 29.102 28.738 0.257 0.000 1.081 84 Q HN 0.997 nan 8.270 nan 0.000 0.517 85 C N -3.786 115.592 119.300 0.130 0.000 3.253 85 C HA 0.907 5.367 4.460 0.000 0.000 0.342 85 C C -1.412 173.639 174.990 0.101 0.000 1.306 85 C CA -1.115 57.974 59.018 0.117 0.000 1.207 85 C CB 0.888 28.718 27.740 0.149 0.000 1.479 85 C HN 0.135 nan 8.230 nan 0.000 0.469 86 A N 0.803 123.666 122.820 0.072 0.000 2.556 86 A HA 0.922 5.243 4.320 0.000 0.000 0.294 86 A C -1.458 176.125 177.584 -0.001 0.000 1.091 86 A CA -0.642 51.411 52.037 0.027 0.000 0.704 86 A CB 1.206 20.189 19.000 -0.029 0.000 1.300 86 A HN 1.157 nan 8.150 nan 0.000 0.406 87 I N 1.631 122.178 120.570 -0.039 0.000 2.418 87 I HA 0.350 4.520 4.170 0.000 0.000 0.287 87 I C -0.894 175.178 176.117 -0.075 0.000 1.008 87 I CA -0.284 60.964 61.300 -0.087 0.000 1.104 87 I CB 1.587 39.488 38.000 -0.165 0.000 1.264 87 I HN 0.478 nan 8.210 nan 0.000 0.438 88 I N 6.628 127.178 120.570 -0.034 0.000 2.315 88 I HA 0.364 4.534 4.170 0.000 0.000 0.291 88 I C -0.120 175.979 176.117 -0.030 0.000 1.006 88 I CA -0.200 61.084 61.300 -0.027 0.000 1.265 88 I CB 1.421 39.483 38.000 0.105 0.000 1.387 88 I HN 0.522 nan 8.210 nan 0.000 0.475 89 M N 8.057 127.591 119.600 -0.110 0.000 2.364 89 M HA 0.533 5.013 4.480 0.000 0.000 0.334 89 M C -1.190 175.129 176.300 0.032 0.000 1.107 89 M CA -0.581 54.657 55.300 -0.103 0.000 0.988 89 M CB 1.483 33.967 32.600 -0.194 0.000 1.673 89 M HN 0.518 nan 8.290 nan 0.000 0.441 90 F N 0.930 120.869 119.950 -0.019 0.000 2.611 90 F HA 0.699 5.227 4.527 0.001 0.000 0.324 90 F C -1.030 174.792 175.800 0.036 0.000 1.061 90 F CA -1.146 56.878 58.000 0.039 0.000 0.954 90 F CB 0.914 40.002 39.000 0.147 0.000 1.301 90 F HN 0.392 nan 8.300 nan 0.000 0.482 91 D N 1.428 121.922 120.400 0.156 0.000 2.359 91 D HA 0.235 4.876 4.640 0.000 0.000 0.230 91 D C 0.804 177.191 176.300 0.145 0.000 1.118 91 D CA -0.368 53.655 54.000 0.038 0.000 0.844 91 D CB 1.853 42.684 40.800 0.052 0.000 1.059 91 D HN 0.452 nan 8.370 nan 0.000 0.493 92 V N 3.389 123.304 119.914 0.002 0.000 2.688 92 V HA -0.175 3.945 4.120 0.000 0.000 0.256 92 V C 2.169 178.316 176.094 0.089 0.000 1.084 92 V CA 1.656 64.015 62.300 0.098 0.000 1.103 92 V CB -0.480 31.341 31.823 -0.004 0.000 0.688 92 V HN 0.622 nan 8.190 nan 0.000 0.480 93 T N -1.050 113.539 114.554 0.058 0.000 3.160 93 T HA 0.023 4.373 4.350 0.000 0.000 0.257 93 T C 0.824 175.562 174.700 0.064 0.000 1.147 93 T CA 0.970 63.098 62.100 0.047 0.000 1.064 93 T CB -0.100 68.784 68.868 0.027 0.000 0.949 93 T HN 0.390 nan 8.240 nan 0.000 0.526 94 S N 0.174 115.936 115.700 0.104 0.000 2.620 94 S HA 0.361 4.832 4.470 0.000 0.000 0.244 94 S C 0.771 175.456 174.600 0.142 0.000 1.192 94 S CA -0.871 57.392 58.200 0.104 0.000 1.148 94 S CB 0.474 63.728 63.200 0.091 0.000 1.106 94 S HN 0.195 nan 8.310 nan 0.000 0.474 95 R N 2.213 122.779 120.500 0.109 0.000 2.117 95 R HA -0.088 4.252 4.340 0.000 0.000 0.243 95 R C 2.104 178.475 176.300 0.119 0.000 1.143 95 R CA 1.672 57.840 56.100 0.113 0.000 0.968 95 R CB -0.682 29.660 30.300 0.071 0.000 0.863 95 R HN 0.514 nan 8.270 nan 0.000 0.444 96 V N 1.259 121.228 119.914 0.091 0.000 2.490 96 V HA -0.234 3.887 4.120 0.000 0.000 0.250 96 V C 2.163 178.313 176.094 0.093 0.000 1.061 96 V CA 2.446 64.787 62.300 0.069 0.000 1.064 96 V CB -0.495 31.363 31.823 0.058 0.000 0.670 96 V HN 0.674 nan 8.190 nan 0.000 0.461 97 T N -2.805 111.839 114.554 0.151 0.000 2.962 97 T HA -0.226 4.125 4.350 0.000 0.000 0.270 97 T C 1.775 176.597 174.700 0.203 0.000 1.088 97 T CA 1.784 64.012 62.100 0.213 0.000 1.127 97 T CB -0.520 68.496 68.868 0.246 0.000 0.883 97 T HN 0.638 nan 8.240 nan 0.000 0.493 98 Y N 1.442 121.726 120.300 -0.027 0.000 2.347 98 Y HA 0.352 4.904 4.550 0.004 0.000 0.294 98 Y C 2.376 178.121 175.900 -0.259 0.000 1.117 98 Y CA 0.519 58.400 58.100 -0.366 0.000 1.184 98 Y CB -0.097 38.029 38.460 -0.557 0.000 1.047 98 Y HN 0.053 nan 8.280 nan 0.000 0.546 99 K N 0.482 120.769 120.400 -0.187 0.000 2.152 99 K HA -0.214 4.106 4.320 0.000 0.000 0.206 99 K C 1.145 177.580 176.600 -0.275 0.000 1.048 99 K CA 2.012 58.160 56.287 -0.232 0.000 0.933 99 K CB -0.257 32.196 32.500 -0.078 0.000 0.721 99 K HN 0.499 nan 8.250 nan 0.000 0.447 100 N N -0.448 118.151 118.700 -0.169 0.000 2.398 100 N HA -0.042 4.699 4.740 0.000 0.000 0.188 100 N C 1.251 176.687 175.510 -0.123 0.000 1.122 100 N CA -0.171 52.792 53.050 -0.146 0.000 0.866 100 N CB 0.463 38.943 38.487 -0.012 0.000 0.970 100 N HN -0.085 nan 8.380 nan 0.000 0.462 101 V N 2.018 121.787 119.914 -0.242 0.000 2.252 101 V HA -0.190 3.930 4.120 0.000 0.000 0.249 101 V C -0.698 175.149 176.094 -0.412 0.000 1.056 101 V CA 1.981 64.137 62.300 -0.241 0.000 1.022 101 V CB -1.074 30.405 31.823 -0.573 0.000 0.641 101 V HN 0.231 nan 8.190 nan 0.000 0.445 102 P HA -0.134 nan 4.420 nan 0.000 0.217 102 P C 1.319 178.495 177.300 -0.206 0.000 1.148 102 P CA 1.431 64.140 63.100 -0.651 0.000 0.828 102 P CB -0.155 31.231 31.700 -0.523 0.000 0.783 103 N N -1.669 116.891 118.700 -0.235 0.000 2.142 103 N HA -0.146 4.595 4.740 0.000 0.000 0.186 103 N C 1.703 177.115 175.510 -0.163 0.000 1.023 103 N CA 1.192 54.102 53.050 -0.234 0.000 0.852 103 N CB -0.817 37.432 38.487 -0.397 0.000 0.998 103 N HN 0.322 nan 8.380 nan 0.000 0.424 104 W N 0.839 122.125 121.300 -0.023 0.000 2.358 104 W HA -0.150 4.512 4.660 0.004 0.000 0.303 104 W C 2.534 179.074 176.519 0.035 0.000 1.208 104 W CA 1.070 58.430 57.345 0.025 0.000 1.274 104 W CB -0.741 28.731 29.460 0.020 0.000 1.138 104 W HN 0.325 nan 8.180 nan 0.000 0.515 105 H N 0.329 119.508 119.070 0.181 0.000 2.321 105 H HA -0.149 4.408 4.556 0.000 0.000 0.300 105 H C 2.417 177.824 175.328 0.131 0.000 1.087 105 H CA 2.455 58.606 56.048 0.173 0.000 1.319 105 H CB -0.189 29.750 29.762 0.294 0.000 1.379 105 H HN -0.070 nan 8.280 nan 0.000 0.501 106 R N 0.178 120.776 120.500 0.165 0.000 2.080 106 R HA -0.148 4.193 4.340 0.000 0.000 0.236 106 R C 1.368 177.695 176.300 0.044 0.000 1.137 106 R CA 2.128 58.280 56.100 0.087 0.000 0.943 106 R CB -0.182 30.158 30.300 0.067 0.000 0.846 106 R HN 0.430 nan 8.270 nan 0.000 0.431 107 D N 0.551 120.999 120.400 0.079 0.000 2.218 107 D HA -0.137 4.503 4.640 0.000 0.000 0.204 107 D C 1.944 178.391 176.300 0.245 0.000 0.976 107 D CA 0.737 54.836 54.000 0.166 0.000 0.853 107 D CB -0.087 40.851 40.800 0.230 0.000 0.939 107 D HN 0.286 nan 8.370 nan 0.000 0.481 108 L N 0.531 121.787 121.223 0.054 0.000 1.988 108 L HA -0.135 4.205 4.340 0.000 0.000 0.207 108 L C 2.512 179.345 176.870 -0.061 0.000 1.071 108 L CA 1.046 55.798 54.840 -0.146 0.000 0.744 108 L CB -0.370 41.521 42.059 -0.281 0.000 0.893 108 L HN 0.037 nan 8.230 nan 0.000 0.433 109 V N -3.057 116.776 119.914 -0.135 0.000 2.970 109 V HA -0.150 3.970 4.120 0.000 0.000 0.260 109 V C 2.271 178.357 176.094 -0.013 0.000 1.100 109 V CA 1.089 63.326 62.300 -0.104 0.000 1.122 109 V CB -0.842 30.878 31.823 -0.172 0.000 0.721 109 V HN 0.376 nan 8.190 nan 0.000 0.483 110 R N -0.058 120.454 120.500 0.020 0.000 2.237 110 R HA 0.054 4.394 4.340 0.000 0.000 0.219 110 R C 1.898 178.230 176.300 0.054 0.000 1.080 110 R CA 1.387 57.511 56.100 0.040 0.000 0.995 110 R CB -0.080 30.248 30.300 0.047 0.000 0.875 110 R HN 0.585 nan 8.270 nan 0.000 0.462 111 V N -1.131 118.834 119.914 0.086 0.000 3.013 111 V HA 0.015 4.135 4.120 0.000 0.000 0.238 111 V C 0.589 176.725 176.094 0.071 0.000 1.161 111 V CA 0.461 62.818 62.300 0.096 0.000 1.170 111 V CB 0.907 32.843 31.823 0.188 0.000 0.917 111 V HN 0.190 nan 8.190 nan 0.000 0.478 112 C N 2.073 121.407 119.300 0.058 0.000 2.184 112 C HA 0.335 4.795 4.460 0.000 0.000 0.328 112 C C 1.820 176.817 174.990 0.013 0.000 1.081 112 C CA -0.741 58.296 59.018 0.031 0.000 1.533 112 C CB -0.514 27.238 27.740 0.019 0.000 1.905 112 C HN 0.673 nan 8.230 nan 0.000 0.439 113 E N 2.951 123.162 120.200 0.020 0.000 2.072 113 E HA -0.293 4.057 4.350 0.000 0.000 0.218 113 E C 0.699 177.309 176.600 0.016 0.000 1.051 113 E CA 1.622 58.032 56.400 0.017 0.000 0.880 113 E CB 0.001 29.713 29.700 0.021 0.000 0.783 113 E HN 0.846 nan 8.360 nan 0.000 0.473 114 N N -0.091 118.623 118.700 0.024 0.000 2.664 114 N HA 0.296 5.036 4.740 0.000 0.000 0.257 114 N C -0.966 174.567 175.510 0.037 0.000 1.108 114 N CA -0.423 52.646 53.050 0.031 0.000 0.822 114 N CB 0.587 39.093 38.487 0.031 0.000 1.199 114 N HN 0.278 nan 8.380 nan 0.000 0.529 115 I N -0.471 120.125 120.570 0.043 0.000 2.828 115 I HA 0.730 4.900 4.170 0.000 0.000 0.302 115 I C -2.626 173.545 176.117 0.090 0.000 1.101 115 I CA -2.584 58.748 61.300 0.054 0.000 1.031 115 I CB 2.153 40.181 38.000 0.047 0.000 1.231 115 I HN 0.171 nan 8.210 nan 0.000 0.427 116 P HA 0.458 nan 4.420 nan 0.000 0.276 116 P C -0.966 176.480 177.300 0.244 0.000 1.235 116 P CA 0.146 63.369 63.100 0.206 0.000 0.772 116 P CB 1.142 32.916 31.700 0.123 0.000 0.871 117 I N 2.559 123.293 120.570 0.273 0.000 2.545 117 I HA 0.329 4.499 4.170 0.000 0.000 0.292 117 I C -0.317 175.844 176.117 0.074 0.000 1.040 117 I CA -1.218 60.184 61.300 0.170 0.000 1.068 117 I CB 2.535 40.641 38.000 0.177 0.000 1.251 117 I HN 0.007 nan 8.210 nan 0.000 0.424 118 V N 6.072 125.984 119.914 -0.003 0.000 2.483 118 V HA 0.385 4.505 4.120 0.000 0.000 0.295 118 V C -0.407 175.643 176.094 -0.073 0.000 1.035 118 V CA -0.734 61.470 62.300 -0.160 0.000 0.896 118 V CB 1.962 33.688 31.823 -0.162 0.000 0.986 118 V HN 0.403 nan 8.190 nan 0.000 0.447 119 L N 5.324 126.521 121.223 -0.044 0.000 2.272 119 L HA 0.598 4.938 4.340 0.000 0.000 0.289 119 L C -0.478 176.413 176.870 0.036 0.000 1.032 119 L CA 0.290 55.215 54.840 0.142 0.000 0.810 119 L CB 0.789 43.069 42.059 0.369 0.000 1.205 119 L HN 0.789 nan 8.230 nan 0.000 0.422 120 C N 3.900 123.179 119.300 -0.036 0.000 2.345 120 C HA 0.724 5.185 4.460 0.000 0.000 0.323 120 C C 0.757 175.473 174.990 -0.456 0.000 1.276 120 C CA -0.876 57.960 59.018 -0.304 0.000 1.543 120 C CB 0.735 28.229 27.740 -0.411 0.000 2.211 120 C HN 0.986 nan 8.230 nan 0.000 0.493 121 G N 3.233 111.677 108.800 -0.594 0.000 2.457 121 G HA2 0.342 4.302 3.960 0.000 0.000 0.316 121 G HA3 0.342 4.302 3.960 0.000 0.000 0.316 121 G C -0.327 174.246 174.900 -0.545 0.000 1.030 121 G CA 0.030 44.475 45.100 -1.091 0.000 1.073 121 G HN 0.735 nan 8.290 nan 0.000 0.430 122 N N 1.358 119.764 118.700 -0.491 0.000 2.463 122 N HA 0.266 5.006 4.740 0.000 0.000 0.270 122 N C 0.748 176.171 175.510 -0.145 0.000 1.205 122 N CA -0.422 52.477 53.050 -0.252 0.000 0.974 122 N CB 0.472 38.830 38.487 -0.215 0.000 1.197 122 N HN 0.525 nan 8.380 nan 0.000 0.504 123 K N -0.812 119.556 120.400 -0.052 0.000 3.338 123 K HA -0.124 4.196 4.320 0.000 0.000 0.292 123 K C 0.804 177.385 176.600 -0.032 0.000 1.268 123 K CA 0.752 57.031 56.287 -0.013 0.000 0.853 123 K CB -2.526 29.971 32.500 -0.005 0.000 1.342 123 K HN 0.436 nan 8.250 nan 0.000 0.501 124 V N -1.041 118.842 119.914 -0.051 0.000 3.078 124 V HA -0.212 3.908 4.120 0.000 0.000 0.265 124 V C 2.126 178.157 176.094 -0.106 0.000 1.122 124 V CA 1.962 64.211 62.300 -0.084 0.000 1.141 124 V CB -0.387 31.361 31.823 -0.124 0.000 0.735 124 V HN 0.400 nan 8.190 nan 0.000 0.498 125 D N 0.962 121.317 120.400 -0.075 0.000 2.219 125 D HA -0.101 4.540 4.640 0.000 0.000 0.205 125 D C 1.011 177.280 176.300 -0.052 0.000 0.970 125 D CA 0.479 54.435 54.000 -0.073 0.000 0.851 125 D CB -0.229 40.541 40.800 -0.050 0.000 0.943 125 D HN 0.540 nan 8.370 nan 0.000 0.488 126 I N 1.267 121.818 120.570 -0.033 0.000 2.648 126 I HA -0.080 4.090 4.170 0.000 0.000 0.284 126 I C 1.718 177.819 176.117 -0.027 0.000 1.153 126 I CA -0.457 60.831 61.300 -0.020 0.000 1.426 126 I CB 1.146 39.144 38.000 -0.003 0.000 1.381 126 I HN -0.181 nan 8.210 nan 0.000 0.571 127 K N 5.189 125.577 120.400 -0.021 0.000 1.965 127 K HA -0.189 4.131 4.320 0.000 0.000 0.218 127 K C 0.408 176.996 176.600 -0.020 0.000 1.048 127 K CA 1.717 57.990 56.287 -0.023 0.000 0.960 127 K CB -0.181 32.310 32.500 -0.016 0.000 0.732 127 K HN 0.727 nan 8.250 nan 0.000 0.444 128 D N 1.274 121.667 120.400 -0.011 0.000 2.411 128 D HA 0.064 4.704 4.640 0.000 0.000 0.225 128 D C -0.726 175.572 176.300 -0.004 0.000 1.156 128 D CA -0.194 53.801 54.000 -0.008 0.000 0.874 128 D CB 0.319 41.117 40.800 -0.003 0.000 1.034 128 D HN 0.096 nan 8.370 nan 0.000 0.502 129 R N 1.814 122.310 120.500 -0.008 0.000 2.623 129 R HA 0.079 4.420 4.340 0.000 0.000 0.271 129 R C 1.146 177.449 176.300 0.006 0.000 1.043 129 R CA -0.254 55.846 56.100 0.000 0.000 1.083 129 R CB 0.997 31.294 30.300 -0.006 0.000 0.974 129 R HN 0.311 nan 8.270 nan 0.000 0.436 130 K N 1.369 121.780 120.400 0.019 0.000 2.353 130 K HA 0.124 4.445 4.320 0.000 0.000 0.195 130 K C -0.189 176.419 176.600 0.014 0.000 1.031 130 K CA 0.368 56.667 56.287 0.019 0.000 1.079 130 K CB 0.909 33.428 32.500 0.032 0.000 0.857 130 K HN 0.265 nan 8.250 nan 0.000 0.535 131 V N 2.742 122.665 119.914 0.015 0.000 2.380 131 V HA 0.202 4.322 4.120 0.000 0.000 0.268 131 V C 0.000 176.066 176.094 -0.047 0.000 1.008 131 V CA -0.947 61.334 62.300 -0.031 0.000 0.823 131 V CB 1.244 33.071 31.823 0.006 0.000 1.053 131 V HN 0.000 nan 8.190 nan 0.000 0.446 132 K N 1.811 122.173 120.400 -0.063 0.000 2.120 132 K HA 0.512 4.832 4.320 0.000 0.000 0.245 132 K C 1.602 178.149 176.600 -0.087 0.000 1.024 132 K CA 0.220 56.475 56.287 -0.054 0.000 0.906 132 K CB 1.138 33.613 32.500 -0.041 0.000 1.051 132 K HN 0.541 nan 8.250 nan 0.000 0.491 133 A N 1.604 124.389 122.820 -0.058 0.000 1.986 133 A HA -0.245 4.075 4.320 0.000 0.000 0.220 133 A C 2.120 179.651 177.584 -0.089 0.000 1.171 133 A CA 1.934 53.927 52.037 -0.072 0.000 0.640 133 A CB -0.411 18.576 19.000 -0.021 0.000 0.811 133 A HN 0.835 nan 8.150 nan 0.000 0.451 134 K N -0.285 120.073 120.400 -0.069 0.000 2.063 134 K HA -0.128 4.192 4.320 0.000 0.000 0.208 134 K C 2.018 178.568 176.600 -0.083 0.000 1.048 134 K CA 1.725 57.976 56.287 -0.059 0.000 0.928 134 K CB -0.180 32.293 32.500 -0.044 0.000 0.713 134 K HN 0.453 nan 8.250 nan 0.000 0.442 135 S N 0.519 116.141 115.700 -0.131 0.000 2.461 135 S HA 0.065 4.535 4.470 0.000 0.000 0.228 135 S C 0.731 175.165 174.600 -0.277 0.000 1.005 135 S CA 0.285 58.381 58.200 -0.173 0.000 0.942 135 S CB -0.008 63.061 63.200 -0.219 0.000 0.776 135 S HN 0.222 nan 8.310 nan 0.000 0.514 136 I N 2.936 123.301 120.570 -0.342 0.000 2.372 136 I HA 0.060 4.231 4.170 0.000 0.000 0.298 136 I C 0.732 176.834 176.117 -0.025 0.000 1.137 136 I CA -0.141 60.925 61.300 -0.390 0.000 1.314 136 I CB 0.611 38.270 38.000 -0.568 0.000 1.444 136 I HN 0.053 nan 8.210 nan 0.000 0.541 137 V N 2.234 122.214 119.914 0.109 0.000 3.398 137 V HA 0.136 4.257 4.120 0.000 0.000 0.298 137 V C 1.236 177.323 176.094 -0.013 0.000 1.496 137 V CA 0.058 62.365 62.300 0.011 0.000 1.044 137 V CB -0.347 31.476 31.823 -0.000 0.000 0.880 137 V HN 0.559 nan 8.190 nan 0.000 0.443 138 F N 3.446 123.419 119.950 0.039 0.000 2.187 138 F HA 0.044 4.569 4.527 -0.004 0.000 0.295 138 F C 2.504 178.244 175.800 -0.100 0.000 1.091 138 F CA 2.195 60.161 58.000 -0.056 0.000 1.308 138 F CB -0.409 38.548 39.000 -0.073 0.000 1.030 138 F HN 0.532 nan 8.300 nan 0.000 0.487 139 H N -1.247 117.802 119.070 -0.035 0.000 2.400 139 H HA -0.212 4.344 4.556 0.000 0.000 0.295 139 H C 2.403 177.608 175.328 -0.206 0.000 1.118 139 H CA 1.957 57.929 56.048 -0.127 0.000 1.256 139 H CB -0.721 29.015 29.762 -0.043 0.000 1.365 139 H HN 0.233 nan 8.280 nan 0.000 0.502 140 R N 0.843 120.848 120.500 -0.824 0.000 2.073 140 R HA -0.039 4.301 4.340 0.000 0.000 0.229 140 R C 1.988 178.058 176.300 -0.383 0.000 1.120 140 R CA 1.534 57.271 56.100 -0.606 0.000 0.967 140 R CB 0.064 29.987 30.300 -0.628 0.000 0.862 140 R HN 0.414 nan 8.270 nan 0.000 0.436 141 K N -0.282 119.866 120.400 -0.420 0.000 2.217 141 K HA -0.027 4.293 4.320 0.000 0.000 0.202 141 K C 0.966 177.320 176.600 -0.409 0.000 1.051 141 K CA 0.804 56.869 56.287 -0.370 0.000 0.952 141 K CB 0.297 32.578 32.500 -0.364 0.000 0.736 141 K HN -0.092 nan 8.250 nan 0.000 0.453 142 K N 0.903 120.972 120.400 -0.552 0.000 2.646 142 K HA 0.127 4.447 4.320 0.000 0.000 0.206 142 K C -0.628 175.815 176.600 -0.260 0.000 1.069 142 K CA -0.146 55.867 56.287 -0.457 0.000 1.067 142 K CB 0.666 32.694 32.500 -0.787 0.000 0.807 142 K HN 0.064 nan 8.250 nan 0.000 0.482 143 N N 1.583 120.160 118.700 -0.204 0.000 2.699 143 N HA -0.221 4.519 4.740 0.000 0.000 0.256 143 N C -0.363 175.121 175.510 -0.044 0.000 0.993 143 N CA 0.885 53.878 53.050 -0.096 0.000 0.759 143 N CB -1.379 37.083 38.487 -0.041 0.000 0.906 143 N HN 0.344 nan 8.380 nan 0.000 0.541 144 L N -0.695 120.478 121.223 -0.084 0.000 2.365 144 L HA 0.441 4.781 4.340 0.000 0.000 0.267 144 L C 0.886 177.646 176.870 -0.185 0.000 1.033 144 L CA -0.947 53.844 54.840 -0.080 0.000 0.802 144 L CB 0.761 42.797 42.059 -0.038 0.000 1.267 144 L HN 0.015 nan 8.230 nan 0.000 0.457 145 Q N 0.461 119.954 119.800 -0.511 0.000 2.257 145 Q HA 0.283 4.623 4.340 0.000 0.000 0.255 145 Q C -1.525 174.100 176.000 -0.625 0.000 0.920 145 Q CA -0.181 55.130 55.803 -0.820 0.000 0.927 145 Q CB 1.170 28.780 28.738 -1.880 0.000 1.229 145 Q HN 0.349 nan 8.270 nan 0.000 0.433 146 Y N 3.809 123.657 120.300 -0.753 0.000 2.409 146 Y HA 0.597 5.147 4.550 -0.000 0.000 0.339 146 Y C -1.832 173.552 175.900 -0.860 0.000 1.033 146 Y CA -0.853 56.864 58.100 -0.639 0.000 1.094 146 Y CB 1.100 39.152 38.460 -0.680 0.000 1.210 146 Y HN 0.673 nan 8.280 nan 0.000 0.456 147 Y N 2.997 122.496 120.300 -1.336 0.000 2.457 147 Y HA 0.264 4.815 4.550 0.001 0.000 0.343 147 Y C -0.577 174.551 175.900 -1.287 0.000 0.994 147 Y CA -1.518 55.945 58.100 -1.062 0.000 1.031 147 Y CB 1.289 39.406 38.460 -0.571 0.000 1.246 147 Y HN 0.570 nan 8.280 nan 0.000 0.449 148 D N 2.712 122.818 120.400 -0.490 0.000 2.458 148 D HA 0.253 4.894 4.640 0.000 0.000 0.243 148 D C -0.620 175.683 176.300 0.005 0.000 1.146 148 D CA 0.872 54.815 54.000 -0.095 0.000 0.877 148 D CB 1.007 41.914 40.800 0.178 0.000 1.176 148 D HN 0.332 nan 8.370 nan 0.000 0.461 149 I N 0.562 121.106 120.570 -0.043 0.000 2.969 149 I HA 0.282 4.452 4.170 0.000 0.000 0.307 149 I C -0.887 175.272 176.117 0.071 0.000 1.149 149 I CA -0.497 60.810 61.300 0.011 0.000 1.008 149 I CB 2.286 40.154 38.000 -0.221 0.000 1.232 149 I HN 0.176 nan 8.210 nan 0.000 0.435 150 S N 3.668 119.481 115.700 0.189 0.000 2.776 150 S HA 0.651 5.121 4.470 0.000 0.000 0.284 150 S C 0.434 175.213 174.600 0.299 0.000 1.160 150 S CA 0.046 58.350 58.200 0.175 0.000 1.051 150 S CB 1.193 64.470 63.200 0.129 0.000 1.037 150 S HN 0.780 nan 8.310 nan 0.000 0.485 151 A N 4.545 127.581 122.820 0.360 0.000 2.172 151 A HA 0.063 4.383 4.320 0.000 0.000 0.216 151 A C 1.875 179.716 177.584 0.428 0.000 1.154 151 A CA 1.241 53.613 52.037 0.558 0.000 0.701 151 A CB -0.208 19.155 19.000 0.605 0.000 0.789 151 A HN 0.776 nan 8.150 nan 0.000 0.465 152 K N -0.231 120.291 120.400 0.203 0.000 2.172 152 K HA -0.029 4.291 4.320 0.000 0.000 0.203 152 K C 2.023 178.491 176.600 -0.221 0.000 1.040 152 K CA 1.092 57.237 56.287 -0.238 0.000 0.974 152 K CB -0.014 32.314 32.500 -0.288 0.000 0.857 152 K HN 0.481 nan 8.250 nan 0.000 0.464 153 S N 0.537 116.193 115.700 -0.073 0.000 2.603 153 S HA 0.021 4.491 4.470 0.000 0.000 0.220 153 S C 0.196 174.798 174.600 0.004 0.000 0.967 153 S CA 0.330 58.501 58.200 -0.049 0.000 0.920 153 S CB -0.237 62.957 63.200 -0.010 0.000 0.773 153 S HN 0.378 nan 8.310 nan 0.000 0.529 154 N N 0.119 118.844 118.700 0.042 0.000 2.725 154 N HA -0.203 4.538 4.740 0.000 0.000 0.249 154 N C -0.720 174.901 175.510 0.185 0.000 1.103 154 N CA 0.768 53.852 53.050 0.057 0.000 0.707 154 N CB -2.316 36.006 38.487 -0.275 0.000 1.043 154 N HN 0.729 nan 8.380 nan 0.000 0.553 155 Y N 1.648 122.003 120.300 0.092 0.000 2.465 155 Y HA 0.133 4.683 4.550 0.000 0.000 0.331 155 Y C 1.044 177.007 175.900 0.106 0.000 1.102 155 Y CA -0.098 58.043 58.100 0.069 0.000 1.358 155 Y CB 0.279 38.755 38.460 0.028 0.000 1.213 155 Y HN 0.193 nan 8.280 nan 0.000 0.525 156 N N 4.362 122.823 118.700 -0.399 0.000 2.696 156 N HA -0.365 4.376 4.740 0.000 0.000 0.249 156 N C 0.885 176.402 175.510 0.012 0.000 1.090 156 N CA 1.381 54.245 53.050 -0.311 0.000 0.716 156 N CB -1.722 36.497 38.487 -0.447 0.000 1.020 156 N HN 0.907 nan 8.380 nan 0.000 0.548 157 F N 1.051 121.027 119.950 0.043 0.000 2.063 157 F HA -0.308 4.220 4.527 0.001 0.000 0.297 157 F C 2.031 178.076 175.800 0.408 0.000 1.099 157 F CA 2.085 60.239 58.000 0.257 0.000 1.220 157 F CB 0.170 39.230 39.000 0.101 0.000 0.972 157 F HN 0.220 nan 8.300 nan 0.000 0.487 158 E N -0.614 119.742 120.200 0.261 0.000 2.478 158 E HA -0.089 4.261 4.350 0.000 0.000 0.194 158 E C 1.909 178.475 176.600 -0.057 0.000 1.045 158 E CA -0.074 56.453 56.400 0.212 0.000 0.868 158 E CB 0.120 29.986 29.700 0.277 0.000 0.885 158 E HN 0.323 nan 8.360 nan 0.000 0.505 159 K N 0.689 120.938 120.400 -0.252 0.000 2.009 159 K HA -0.125 4.196 4.320 0.000 0.000 0.210 159 K C -0.731 175.552 176.600 -0.528 0.000 1.049 159 K CA 1.301 57.233 56.287 -0.591 0.000 0.929 159 K CB -1.554 30.226 32.500 -1.200 0.000 0.714 159 K HN 0.140 nan 8.250 nan 0.000 0.440 160 P HA -0.115 nan 4.420 nan 0.000 0.216 160 P C 1.316 178.400 177.300 -0.361 0.000 1.150 160 P CA 1.242 64.134 63.100 -0.346 0.000 0.837 160 P CB -0.104 31.294 31.700 -0.503 0.000 0.786 161 F N -1.556 118.244 119.950 -0.249 0.000 2.234 161 F HA -0.025 4.503 4.527 0.001 0.000 0.296 161 F C 2.204 177.871 175.800 -0.222 0.000 1.089 161 F CA 0.634 58.422 58.000 -0.353 0.000 1.343 161 F CB -1.394 37.264 39.000 -0.569 0.000 1.040 161 F HN -0.173 nan 8.300 nan 0.000 0.498 162 L N -0.853 120.166 121.223 -0.339 0.000 1.994 162 L HA -0.193 4.147 4.340 0.000 0.000 0.208 162 L C 2.200 178.948 176.870 -0.204 0.000 1.071 162 L CA 1.766 56.182 54.840 -0.706 0.000 0.745 162 L CB -1.025 40.544 42.059 -0.816 0.000 0.892 162 L HN 0.306 nan 8.230 nan 0.000 0.431 163 W N -0.185 120.992 121.300 -0.205 0.000 2.338 163 W HA -0.228 4.431 4.660 -0.002 0.000 0.304 163 W C 2.291 178.790 176.519 -0.033 0.000 1.212 163 W CA 2.087 59.395 57.345 -0.062 0.000 1.264 163 W CB -0.183 29.319 29.460 0.070 0.000 1.142 163 W HN 0.129 nan 8.180 nan 0.000 0.512 164 L N 0.111 121.452 121.223 0.196 0.000 2.017 164 L HA -0.199 4.141 4.340 0.000 0.000 0.208 164 L C 2.748 179.636 176.870 0.029 0.000 1.073 164 L CA 1.412 56.307 54.840 0.091 0.000 0.745 164 L CB -1.413 40.720 42.059 0.124 0.000 0.894 164 L HN 0.077 nan 8.230 nan 0.000 0.432 165 A N 0.201 123.160 122.820 0.232 0.000 1.892 165 A HA -0.256 4.064 4.320 0.000 0.000 0.218 165 A C 2.361 179.936 177.584 -0.014 0.000 1.188 165 A CA 1.854 54.032 52.037 0.235 0.000 0.631 165 A CB -0.542 18.734 19.000 0.461 0.000 0.822 165 A HN 0.331 nan 8.150 nan 0.000 0.447 166 R N -0.823 119.611 120.500 -0.110 0.000 2.070 166 R HA -0.159 4.181 4.340 0.000 0.000 0.233 166 R C 2.384 178.524 176.300 -0.267 0.000 1.137 166 R CA 1.772 57.763 56.100 -0.182 0.000 0.945 166 R CB -0.298 29.858 30.300 -0.241 0.000 0.845 166 R HN 0.444 nan 8.270 nan 0.000 0.430 167 K N 0.661 120.785 120.400 -0.459 0.000 2.063 167 K HA -0.130 4.191 4.320 0.000 0.000 0.208 167 K C 1.819 178.239 176.600 -0.300 0.000 1.048 167 K CA 1.240 57.247 56.287 -0.466 0.000 0.928 167 K CB -0.307 31.726 32.500 -0.779 0.000 0.713 167 K HN -0.013 nan 8.250 nan 0.000 0.442 168 L N 0.635 121.669 121.223 -0.316 0.000 2.027 168 L HA -0.075 4.265 4.340 0.000 0.000 0.206 168 L C 2.044 178.775 176.870 -0.232 0.000 1.074 168 L CA 1.432 56.029 54.840 -0.405 0.000 0.745 168 L CB -0.762 40.774 42.059 -0.871 0.000 0.898 168 L HN 0.232 nan 8.230 nan 0.000 0.433 169 I N -0.396 120.094 120.570 -0.133 0.000 2.928 169 I HA 0.045 4.215 4.170 0.000 0.000 0.266 169 I C 1.676 177.785 176.117 -0.012 0.000 1.234 169 I CA 1.043 62.350 61.300 0.011 0.000 1.483 169 I CB -1.469 36.563 38.000 0.054 0.000 1.097 169 I HN 0.460 nan 8.210 nan 0.000 0.455 170 G N 1.830 110.589 108.800 -0.068 0.000 2.160 170 G HA2 -0.260 3.700 3.960 0.000 0.000 0.251 170 G HA3 -0.260 3.700 3.960 0.000 0.000 0.251 170 G C 0.035 174.906 174.900 -0.048 0.000 1.008 170 G CA 0.540 45.602 45.100 -0.063 0.000 0.724 170 G HN 0.431 nan 8.290 nan 0.000 0.514 171 D N -0.410 119.962 120.400 -0.047 0.000 2.462 171 D HA 0.551 5.191 4.640 0.000 0.000 0.245 171 D C -0.922 175.352 176.300 -0.045 0.000 1.122 171 D CA -2.316 51.667 54.000 -0.028 0.000 0.864 171 D CB 1.485 42.286 40.800 0.002 0.000 1.098 171 D HN 0.021 nan 8.370 nan 0.000 0.541 172 P HA -0.011 nan 4.420 nan 0.000 0.223 172 P C 0.002 177.286 177.300 -0.027 0.000 1.144 172 P CA 0.884 63.955 63.100 -0.048 0.000 0.783 172 P CB 0.172 31.853 31.700 -0.032 0.000 0.771 173 N N -1.327 117.367 118.700 -0.010 0.000 2.235 173 N HA 0.086 4.827 4.740 0.000 0.000 0.209 173 N C -0.077 175.444 175.510 0.019 0.000 1.122 173 N CA -0.469 52.584 53.050 0.005 0.000 0.845 173 N CB -0.060 38.434 38.487 0.013 0.000 1.004 173 N HN 0.033 nan 8.380 nan 0.000 0.499 174 L N 1.708 122.941 121.223 0.017 0.000 2.453 174 L HA 0.118 4.458 4.340 0.000 0.000 0.272 174 L C -0.072 176.836 176.870 0.063 0.000 1.182 174 L CA 0.653 55.530 54.840 0.061 0.000 0.858 174 L CB 0.312 42.416 42.059 0.075 0.000 1.120 174 L HN 0.053 nan 8.230 nan 0.000 0.474 175 E N 3.674 123.960 120.200 0.143 0.000 2.317 175 E HA 0.223 4.573 4.350 0.000 0.000 0.270 175 E C -0.201 176.634 176.600 0.391 0.000 0.885 175 E CA -0.448 56.050 56.400 0.163 0.000 0.760 175 E CB 1.716 31.483 29.700 0.112 0.000 1.227 175 E HN 0.468 nan 8.360 nan 0.000 0.434 176 F N 0.505 120.495 119.950 0.068 0.000 2.399 176 F HA 0.032 4.559 4.527 -0.000 0.000 0.282 176 F C 1.540 177.418 175.800 0.130 0.000 1.027 176 F CA -0.192 57.874 58.000 0.111 0.000 1.333 176 F CB -0.404 38.650 39.000 0.089 0.000 1.132 176 F HN 0.326 nan 8.300 nan 0.000 0.590 177 V N 0.000 120.095 119.914 0.302 0.000 2.409 177 V HA 0.000 4.120 4.120 0.000 0.000 0.244 177 V CA 0.000 62.414 62.300 0.190 0.000 1.235 177 V CB 0.000 31.898 31.823 0.126 0.000 1.184 177 V HN 0.000 nan 8.190 nan 0.000 0.556