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 1b5e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISDSMTVEE IRLHLGLALK EKDFVVDKTG VKTIEIIGAS FVADEPFIFG DATA SEQUENCE ALNDEYIQRE LEWYKSKSLF VKDIPGETPK IWQQVASSKG EINSNYGWAI DATA SEQUENCE WSEDNYAQYD MCLAELGQNP DSRRGIMIYT RPSMQFDYNK DGMSDFMCTN DATA SEQUENCE TVQYLIRDKK INAVVNMRSN DVVFGFRNDY AWQKYVLDKL VSDLNAGDST DATA SEQUENCE RQYKAGSIIW NVGSLHVYSR HFYLVDHWWK TGETHISKKD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 I N 1.926 122.494 120.570 -0.003 0.000 2.529 2 I HA 0.319 4.502 4.170 0.022 0.000 0.284 2 I C 0.794 176.911 176.117 0.000 0.000 1.082 2 I CA 0.678 61.976 61.300 -0.004 0.000 1.406 2 I CB 1.562 39.563 38.000 0.002 0.000 1.405 2 I HN 0.794 nan 8.210 nan 0.000 0.548 3 S N 3.238 118.937 115.700 -0.002 0.000 2.568 3 S HA 0.013 4.496 4.470 0.022 0.000 0.282 3 S C -0.434 174.172 174.600 0.011 0.000 1.338 3 S CA -0.533 57.668 58.200 0.002 0.000 1.045 3 S CB -0.071 63.128 63.200 -0.002 0.000 0.873 3 S HN 0.491 nan 8.310 nan 0.000 0.516 4 D N 3.135 123.542 120.400 0.012 0.000 2.416 4 D HA 0.288 4.941 4.640 0.022 0.000 0.240 4 D C -0.223 176.092 176.300 0.026 0.000 1.250 4 D CA 0.285 54.296 54.000 0.018 0.000 0.967 4 D CB 0.489 41.298 40.800 0.016 0.000 1.059 4 D HN 0.197 nan 8.370 nan 0.000 0.512 5 S N 1.388 117.110 115.700 0.036 0.000 2.722 5 S HA 0.425 4.908 4.470 0.022 0.000 0.292 5 S C 0.565 175.204 174.600 0.065 0.000 1.135 5 S CA -0.907 57.325 58.200 0.053 0.000 1.003 5 S CB 1.083 64.324 63.200 0.067 0.000 1.067 5 S HN 0.378 nan 8.310 nan 0.000 0.546 6 M N 1.928 121.579 119.600 0.084 0.000 2.240 6 M HA 0.124 4.617 4.480 0.022 0.000 0.317 6 M C 0.797 177.154 176.300 0.096 0.000 1.087 6 M CA 0.116 55.463 55.300 0.078 0.000 1.176 6 M CB 0.218 32.857 32.600 0.066 0.000 1.439 6 M HN 0.842 nan 8.290 nan 0.000 0.452 7 T N -1.782 112.789 114.554 0.028 0.000 2.922 7 T HA 0.359 4.722 4.350 0.022 0.000 0.281 7 T C 0.948 175.559 174.700 -0.148 0.000 1.005 7 T CA -1.137 60.962 62.100 -0.001 0.000 0.982 7 T CB 0.992 69.843 68.868 -0.028 0.000 1.158 7 T HN 0.388 nan 8.240 nan 0.000 0.566 8 V N 0.898 120.680 119.914 -0.220 0.000 2.407 8 V HA -0.114 4.019 4.120 0.022 0.000 0.248 8 V C 2.945 178.749 176.094 -0.483 0.000 1.055 8 V CA 1.811 63.816 62.300 -0.492 0.000 1.049 8 V CB -0.911 30.611 31.823 -0.503 0.000 0.662 8 V HN 0.848 nan 8.190 nan 0.000 0.455 9 E N 0.267 120.287 120.200 -0.301 0.000 2.085 9 E HA -0.222 4.141 4.350 0.022 0.000 0.194 9 E C 2.261 178.763 176.600 -0.164 0.000 0.994 9 E CA 1.463 57.735 56.400 -0.213 0.000 0.801 9 E CB -0.128 29.527 29.700 -0.075 0.000 0.743 9 E HN 0.720 nan 8.360 nan 0.000 0.453 10 E N 0.059 120.184 120.200 -0.125 0.000 2.106 10 E HA -0.121 4.242 4.350 0.022 0.000 0.192 10 E C 2.159 178.738 176.600 -0.036 0.000 0.984 10 E CA 0.382 56.758 56.400 -0.039 0.000 0.806 10 E CB 0.008 29.727 29.700 0.032 0.000 0.750 10 E HN 0.197 nan 8.360 nan 0.000 0.458 11 I N 1.403 121.824 120.570 -0.248 0.000 2.208 11 I HA -0.273 3.910 4.170 0.022 0.000 0.245 11 I C 2.335 178.249 176.117 -0.339 0.000 1.097 11 I CA 1.452 62.528 61.300 -0.373 0.000 1.363 11 I CB -0.895 36.586 38.000 -0.864 0.000 1.051 11 I HN 0.124 nan 8.210 nan 0.000 0.413 12 R N 0.152 120.341 120.500 -0.518 0.000 2.083 12 R HA -0.219 4.133 4.340 0.022 0.000 0.237 12 R C 2.264 178.444 176.300 -0.200 0.000 1.137 12 R CA 1.313 57.016 56.100 -0.662 0.000 0.951 12 R CB -0.677 28.822 30.300 -1.336 0.000 0.851 12 R HN 0.222 nan 8.270 nan 0.000 0.434 13 L N 0.291 121.528 121.223 0.024 0.000 2.012 13 L HA -0.195 4.158 4.340 0.022 0.000 0.210 13 L C 1.863 178.780 176.870 0.078 0.000 1.073 13 L CA 1.970 56.985 54.840 0.292 0.000 0.748 13 L CB -0.473 41.648 42.059 0.103 0.000 0.891 13 L HN 0.174 nan 8.230 nan 0.000 0.431 14 H N -1.484 117.606 119.070 0.032 0.000 2.423 14 H HA -0.047 4.510 4.556 0.003 0.000 0.297 14 H C 2.166 177.448 175.328 -0.076 0.000 1.075 14 H CA 1.594 57.624 56.048 -0.031 0.000 1.342 14 H CB -0.032 29.689 29.762 -0.068 0.000 1.395 14 H HN 0.292 nan 8.280 nan 0.000 0.530 15 L N -0.703 120.540 121.223 0.033 0.000 2.093 15 L HA -0.068 4.285 4.340 0.022 0.000 0.208 15 L C 2.725 179.528 176.870 -0.111 0.000 1.085 15 L CA 1.047 55.877 54.840 -0.017 0.000 0.755 15 L CB -0.502 41.595 42.059 0.063 0.000 0.904 15 L HN 0.396 nan 8.230 nan 0.000 0.435 16 G N -0.187 108.578 108.800 -0.057 0.000 2.408 16 G HA2 -0.205 3.768 3.960 0.022 0.000 0.217 16 G HA3 -0.205 3.768 3.960 0.022 0.000 0.217 16 G C 1.516 175.871 174.900 -0.908 0.000 1.150 16 G CA 0.231 45.109 45.100 -0.370 0.000 0.776 16 G HN 0.078 nan 8.290 nan 0.000 0.542 17 L N 1.372 122.253 121.223 -0.571 0.000 2.017 17 L HA 0.085 4.438 4.340 0.022 0.000 0.208 17 L C 3.259 179.915 176.870 -0.357 0.000 1.073 17 L CA 1.626 56.201 54.840 -0.442 0.000 0.745 17 L CB -1.295 40.665 42.059 -0.164 0.000 0.894 17 L HN 0.305 nan 8.230 nan 0.000 0.432 18 A N -0.927 121.729 122.820 -0.273 0.000 1.940 18 A HA -0.219 4.114 4.320 0.022 0.000 0.219 18 A C 2.279 179.624 177.584 -0.399 0.000 1.176 18 A CA 1.824 53.698 52.037 -0.271 0.000 0.631 18 A CB -0.749 18.139 19.000 -0.186 0.000 0.814 18 A HN 0.365 nan 8.150 nan 0.000 0.446 19 L N 0.020 120.981 121.223 -0.437 0.000 2.072 19 L HA -0.068 4.285 4.340 0.022 0.000 0.205 19 L C 2.292 178.893 176.870 -0.448 0.000 1.079 19 L CA 2.513 57.064 54.840 -0.481 0.000 0.752 19 L CB -0.505 41.273 42.059 -0.468 0.000 0.906 19 L HN 0.468 nan 8.230 nan 0.000 0.436 20 K N -0.330 119.768 120.400 -0.504 0.000 2.147 20 K HA -0.196 4.137 4.320 0.022 0.000 0.205 20 K C 1.463 177.895 176.600 -0.281 0.000 1.049 20 K CA 1.820 57.867 56.287 -0.400 0.000 0.936 20 K CB -0.052 32.153 32.500 -0.491 0.000 0.722 20 K HN 0.488 nan 8.250 nan 0.000 0.446 21 E N 0.157 120.166 120.200 -0.319 0.000 2.474 21 E HA 0.016 4.379 4.350 0.022 0.000 0.195 21 E C -0.592 175.787 176.600 -0.368 0.000 1.039 21 E CA -0.114 56.125 56.400 -0.269 0.000 0.881 21 E CB 0.458 30.026 29.700 -0.221 0.000 0.970 21 E HN 0.109 nan 8.360 nan 0.000 0.486 22 K N 1.297 121.357 120.400 -0.567 0.000 3.096 22 K HA -0.181 4.152 4.320 0.022 0.000 0.266 22 K C -0.761 175.157 176.600 -1.136 0.000 1.043 22 K CA 0.585 56.245 56.287 -1.044 0.000 0.758 22 K CB -1.223 30.993 32.500 -0.473 0.000 1.260 22 K HN 0.074 nan 8.250 nan 0.000 0.481 23 D N 0.761 120.642 120.400 -0.866 0.000 2.551 23 D HA 0.100 4.753 4.640 0.022 0.000 0.223 23 D C -0.713 175.347 176.300 -0.400 0.000 1.144 23 D CA -0.162 53.544 54.000 -0.489 0.000 1.025 23 D CB -0.144 40.479 40.800 -0.296 0.000 1.085 23 D HN 0.028 nan 8.370 nan 0.000 0.506 24 F N 1.044 120.969 119.950 -0.042 0.000 2.399 24 F HA 0.400 4.941 4.527 0.024 0.000 0.334 24 F C 0.577 176.378 175.800 0.001 0.000 1.097 24 F CA -1.104 56.895 58.000 -0.001 0.000 1.076 24 F CB 1.395 40.418 39.000 0.037 0.000 1.162 24 F HN -0.160 nan 8.300 nan 0.000 0.495 25 V N 3.441 123.486 119.914 0.219 0.000 2.604 25 V HA 0.402 4.535 4.120 0.022 0.000 0.305 25 V C -0.466 175.670 176.094 0.071 0.000 1.043 25 V CA -1.040 61.318 62.300 0.097 0.000 0.888 25 V CB 1.998 33.841 31.823 0.034 0.000 0.995 25 V HN 0.469 nan 8.190 nan 0.000 0.429 26 V N 3.523 123.461 119.914 0.040 0.000 2.455 26 V HA 0.149 4.282 4.120 0.022 0.000 0.273 26 V C 0.306 176.392 176.094 -0.013 0.000 1.045 26 V CA -0.060 62.250 62.300 0.016 0.000 0.976 26 V CB 1.191 33.024 31.823 0.016 0.000 0.993 26 V HN 1.003 nan 8.190 nan 0.000 0.475 27 D N 3.577 123.968 120.400 -0.015 0.000 2.360 27 D HA 0.102 4.755 4.640 0.022 0.000 0.242 27 D C 1.421 177.722 176.300 0.001 0.000 1.184 27 D CA -0.193 53.796 54.000 -0.018 0.000 0.930 27 D CB 0.891 41.727 40.800 0.059 0.000 1.161 27 D HN 0.641 nan 8.370 nan 0.000 0.447 28 K N -0.698 119.704 120.400 0.004 0.000 2.280 28 K HA -0.138 4.195 4.320 0.022 0.000 0.202 28 K C 1.329 177.942 176.600 0.022 0.000 1.047 28 K CA 1.539 57.833 56.287 0.011 0.000 0.942 28 K CB -0.487 32.021 32.500 0.013 0.000 0.739 28 K HN 0.447 nan 8.250 nan 0.000 0.457 29 T N -3.386 111.187 114.554 0.031 0.000 3.148 29 T HA 0.254 4.617 4.350 0.022 0.000 0.253 29 T C 1.462 176.164 174.700 0.003 0.000 1.134 29 T CA 0.237 62.346 62.100 0.015 0.000 1.051 29 T CB 0.142 69.011 68.868 0.002 0.000 0.959 29 T HN 0.518 nan 8.240 nan 0.000 0.525 30 G N 0.193 108.997 108.800 0.007 0.000 2.195 30 G HA2 -0.227 3.746 3.960 0.022 0.000 0.246 30 G HA3 -0.227 3.746 3.960 0.022 0.000 0.246 30 G C 0.113 175.005 174.900 -0.013 0.000 0.984 30 G CA -0.012 45.086 45.100 -0.004 0.000 0.633 30 G HN 0.749 nan 8.290 nan 0.000 0.525 31 V N 1.110 121.020 119.914 -0.007 0.000 2.785 31 V HA 0.573 4.706 4.120 0.022 0.000 0.300 31 V C 0.834 176.913 176.094 -0.025 0.000 1.062 31 V CA -0.610 61.672 62.300 -0.030 0.000 1.029 31 V CB 1.281 33.087 31.823 -0.028 0.000 1.024 31 V HN 0.297 nan 8.190 nan 0.000 0.477 32 K N 2.666 123.015 120.400 -0.084 0.000 2.237 32 K HA 0.454 4.787 4.320 0.022 0.000 0.270 32 K C -0.190 176.425 176.600 0.026 0.000 1.015 32 K CA -0.061 56.196 56.287 -0.050 0.000 0.949 32 K CB 1.058 33.440 32.500 -0.197 0.000 0.976 32 K HN 0.905 nan 8.250 nan 0.000 0.472 33 T N -1.055 113.602 114.554 0.171 0.000 2.896 33 T HA 0.614 4.977 4.350 0.022 0.000 0.297 33 T C -0.085 174.866 174.700 0.418 0.000 1.108 33 T CA -1.076 61.170 62.100 0.244 0.000 1.004 33 T CB 0.819 69.644 68.868 -0.073 0.000 1.159 33 T HN 0.560 nan 8.240 nan 0.000 0.499 34 I N -1.109 119.701 120.570 0.401 0.000 2.707 34 I HA 0.876 5.059 4.170 0.022 0.000 0.309 34 I C -0.402 175.785 176.117 0.117 0.000 1.001 34 I CA -0.900 60.503 61.300 0.171 0.000 1.129 34 I CB 1.877 39.868 38.000 -0.014 0.000 1.308 34 I HN 0.938 nan 8.210 nan 0.000 0.466 35 E N 4.112 124.342 120.200 0.050 0.000 2.354 35 E HA 0.529 4.892 4.350 0.022 0.000 0.283 35 E C -1.930 174.678 176.600 0.013 0.000 0.938 35 E CA -0.706 55.729 56.400 0.058 0.000 0.777 35 E CB 2.703 32.438 29.700 0.058 0.000 1.222 35 E HN 0.723 nan 8.360 nan 0.000 0.423 36 I N 4.655 125.234 120.570 0.015 0.000 2.378 36 I HA 0.347 4.530 4.170 0.022 0.000 0.291 36 I C -0.211 175.913 176.117 0.011 0.000 0.992 36 I CA -0.931 60.363 61.300 -0.011 0.000 1.154 36 I CB 1.220 39.197 38.000 -0.038 0.000 1.315 36 I HN 0.412 nan 8.210 nan 0.000 0.448 37 I N 4.911 125.478 120.570 -0.005 0.000 2.396 37 I HA 0.264 4.447 4.170 0.022 0.000 0.292 37 I C 1.216 177.330 176.117 -0.004 0.000 0.999 37 I CA -0.007 61.293 61.300 0.001 0.000 1.310 37 I CB 0.826 38.818 38.000 -0.012 0.000 1.404 37 I HN 0.923 nan 8.210 nan 0.000 0.496 38 G N 4.980 113.784 108.800 0.007 0.000 2.273 38 G HA2 -0.169 3.804 3.960 0.022 0.000 0.280 38 G HA3 -0.169 3.804 3.960 0.022 0.000 0.280 38 G C 0.503 175.415 174.900 0.020 0.000 1.047 38 G CA 0.221 45.322 45.100 0.002 0.000 0.869 38 G HN 1.042 nan 8.290 nan 0.000 0.502 39 A N -0.401 122.456 122.820 0.062 0.000 2.477 39 A HA 0.686 5.019 4.320 0.022 0.000 0.246 39 A C 0.798 178.489 177.584 0.178 0.000 1.078 39 A CA 1.047 53.162 52.037 0.130 0.000 0.770 39 A CB 0.804 19.932 19.000 0.214 0.000 1.011 39 A HN 1.703 nan 8.150 nan 0.000 0.494 40 S N 1.834 117.655 115.700 0.202 0.000 2.736 40 S HA 0.753 5.236 4.470 0.022 0.000 0.285 40 S C -0.972 173.796 174.600 0.280 0.000 1.163 40 S CA -0.603 57.691 58.200 0.157 0.000 1.025 40 S CB 0.128 63.360 63.200 0.053 0.000 1.030 40 S HN 1.305 nan 8.310 nan 0.000 0.486 41 F N 1.769 121.756 119.950 0.062 0.000 2.668 41 F HA 0.748 5.286 4.527 0.018 0.000 0.309 41 F C -1.248 174.597 175.800 0.076 0.000 1.117 41 F CA -1.308 56.710 58.000 0.029 0.000 0.951 41 F CB 0.622 39.597 39.000 -0.041 0.000 1.323 41 F HN 0.166 nan 8.300 nan 0.000 0.451 42 V N 2.332 122.364 119.914 0.197 0.000 2.488 42 V HA 0.499 4.632 4.120 0.022 0.000 0.277 42 V C 0.656 176.859 176.094 0.181 0.000 1.046 42 V CA -0.187 62.185 62.300 0.120 0.000 0.986 42 V CB 0.784 32.664 31.823 0.095 0.000 0.989 42 V HN 1.040 nan 8.190 nan 0.000 0.475 43 A N 4.049 126.945 122.820 0.127 0.000 2.915 43 A HA 0.255 4.588 4.320 0.022 0.000 0.292 43 A C 0.968 178.580 177.584 0.046 0.000 1.632 43 A CA -0.256 51.857 52.037 0.126 0.000 1.337 43 A CB -0.471 18.636 19.000 0.179 0.000 1.111 43 A HN 0.933 nan 8.150 nan 0.000 0.569 44 D N 0.764 121.164 120.400 -0.001 0.000 2.349 44 D HA 0.049 4.702 4.640 0.022 0.000 0.214 44 D C 0.098 176.330 176.300 -0.112 0.000 1.063 44 D CA 0.334 54.319 54.000 -0.025 0.000 0.847 44 D CB 0.355 41.153 40.800 -0.004 0.000 0.933 44 D HN 0.612 nan 8.370 nan 0.000 0.513 45 E N 0.099 120.157 120.200 -0.237 0.000 2.367 45 E HA 0.252 4.615 4.350 0.022 0.000 0.273 45 E C -2.235 174.079 176.600 -0.477 0.000 0.903 45 E CA -1.932 54.277 56.400 -0.318 0.000 0.764 45 E CB 2.796 32.227 29.700 -0.448 0.000 1.252 45 E HN -0.164 nan 8.360 nan 0.000 0.446 46 P HA 0.065 nan 4.420 nan 0.000 0.249 46 P C -0.556 176.788 177.300 0.074 0.000 1.229 46 P CA 0.506 63.405 63.100 -0.335 0.000 0.788 46 P CB -0.040 31.741 31.700 0.134 0.000 1.072 47 F N -3.254 116.699 119.950 0.005 0.000 2.686 47 F HA 0.497 5.039 4.527 0.026 0.000 0.311 47 F C 0.379 176.119 175.800 -0.100 0.000 1.128 47 F CA -1.332 56.738 58.000 0.117 0.000 0.946 47 F CB -0.047 38.980 39.000 0.044 0.000 1.336 47 F HN -0.402 nan 8.300 nan 0.000 0.457 48 I N -0.572 119.810 120.570 -0.313 0.000 3.196 48 I HA 0.285 4.468 4.170 0.022 0.000 0.248 48 I C -0.544 175.059 176.117 -0.857 0.000 1.105 48 I CA 0.261 61.065 61.300 -0.827 0.000 1.482 48 I CB 0.250 37.715 38.000 -0.893 0.000 1.400 48 I HN 0.334 nan 8.210 nan 0.000 0.464 49 F N 0.425 120.357 119.950 -0.030 0.000 2.593 49 F HA 0.703 5.242 4.527 0.020 0.000 0.320 49 F C 0.594 176.485 175.800 0.151 0.000 1.060 49 F CA -0.856 57.182 58.000 0.063 0.000 0.940 49 F CB 1.340 40.286 39.000 -0.090 0.000 1.268 49 F HN 0.212 nan 8.300 nan 0.000 0.475 50 G N 0.292 109.315 108.800 0.371 0.000 2.712 50 G HA2 0.421 4.394 3.960 0.022 0.000 0.683 50 G HA3 0.421 4.394 3.960 0.022 0.000 0.683 50 G C -1.350 173.522 174.900 -0.047 0.000 1.320 50 G CA -0.675 44.559 45.100 0.222 0.000 0.847 50 G HN 1.175 nan 8.290 nan 0.000 0.553 51 A N -0.548 122.110 122.820 -0.271 0.000 2.279 51 A HA 0.807 5.140 4.320 0.022 0.000 0.303 51 A C 0.466 177.898 177.584 -0.253 0.000 1.108 51 A CA -0.436 51.314 52.037 -0.477 0.000 0.830 51 A CB 0.735 19.334 19.000 -0.667 0.000 1.106 51 A HN 1.314 nan 8.150 nan 0.000 0.493 52 L N 1.701 122.756 121.223 -0.281 0.000 2.281 52 L HA 0.248 4.601 4.340 0.022 0.000 0.285 52 L C 0.612 177.464 176.870 -0.030 0.000 1.074 52 L CA -0.004 54.772 54.840 -0.106 0.000 0.817 52 L CB 0.680 42.676 42.059 -0.104 0.000 1.168 52 L HN 0.851 nan 8.230 nan 0.000 0.434 53 N N 2.503 121.234 118.700 0.051 0.000 2.816 53 N HA 0.084 4.837 4.740 0.022 0.000 0.236 53 N C 0.199 175.774 175.510 0.107 0.000 1.076 53 N CA -0.456 52.641 53.050 0.078 0.000 0.902 53 N CB 0.639 39.191 38.487 0.109 0.000 1.149 53 N HN 0.625 nan 8.380 nan 0.000 0.506 54 D N 1.365 121.808 120.400 0.072 0.000 2.178 54 D HA -0.221 4.432 4.640 0.022 0.000 0.201 54 D C 1.500 177.830 176.300 0.051 0.000 0.980 54 D CA 0.922 54.964 54.000 0.069 0.000 0.842 54 D CB 0.309 41.144 40.800 0.057 0.000 0.948 54 D HN 0.704 nan 8.370 nan 0.000 0.472 55 E N 0.715 120.946 120.200 0.052 0.000 2.058 55 E HA -0.226 4.137 4.350 0.022 0.000 0.194 55 E C 2.105 178.711 176.600 0.010 0.000 0.997 55 E CA 0.872 57.292 56.400 0.033 0.000 0.801 55 E CB -0.339 29.388 29.700 0.045 0.000 0.746 55 E HN 0.327 nan 8.360 nan 0.000 0.450 56 Y N 1.098 121.395 120.300 -0.006 0.000 2.163 56 Y HA -0.119 4.444 4.550 0.021 0.000 0.288 56 Y C 2.327 178.224 175.900 -0.004 0.000 1.136 56 Y CA 1.683 59.773 58.100 -0.018 0.000 1.147 56 Y CB -0.380 38.062 38.460 -0.030 0.000 0.987 56 Y HN -0.004 nan 8.280 nan 0.000 0.509 57 I N 0.126 120.606 120.570 -0.150 0.000 2.264 57 I HA -0.305 3.878 4.170 0.022 0.000 0.248 57 I C 2.369 178.378 176.117 -0.179 0.000 1.111 57 I CA 1.650 62.870 61.300 -0.133 0.000 1.382 57 I CB -0.355 37.691 38.000 0.077 0.000 1.060 57 I HN 0.251 nan 8.210 nan 0.000 0.418 58 Q N 1.174 120.897 119.800 -0.129 0.000 2.167 58 Q HA -0.144 4.209 4.340 0.022 0.000 0.202 58 Q C 2.153 178.056 176.000 -0.163 0.000 0.970 58 Q CA 1.595 57.338 55.803 -0.100 0.000 0.855 58 Q CB -0.083 28.631 28.738 -0.040 0.000 0.911 58 Q HN 0.352 nan 8.270 nan 0.000 0.438 59 R N -0.245 120.104 120.500 -0.252 0.000 2.075 59 R HA -0.084 4.269 4.340 0.022 0.000 0.232 59 R C 2.246 178.344 176.300 -0.337 0.000 1.126 59 R CA 1.426 57.365 56.100 -0.269 0.000 0.963 59 R CB -0.186 29.939 30.300 -0.293 0.000 0.858 59 R HN 0.385 nan 8.270 nan 0.000 0.435 60 E N 0.678 120.559 120.200 -0.531 0.000 2.106 60 E HA -0.178 4.185 4.350 0.022 0.000 0.192 60 E C 1.882 178.135 176.600 -0.579 0.000 0.984 60 E CA 0.635 56.704 56.400 -0.553 0.000 0.806 60 E CB 0.069 29.411 29.700 -0.596 0.000 0.750 60 E HN 0.104 nan 8.360 nan 0.000 0.458 61 L N 1.375 122.395 121.223 -0.338 0.000 2.017 61 L HA -0.192 4.161 4.340 0.022 0.000 0.208 61 L C 2.042 178.881 176.870 -0.053 0.000 1.073 61 L CA 1.819 56.567 54.840 -0.153 0.000 0.745 61 L CB -0.304 41.686 42.059 -0.114 0.000 0.894 61 L HN 0.024 nan 8.230 nan 0.000 0.432 62 E N -0.790 119.376 120.200 -0.058 0.000 2.085 62 E HA -0.283 4.080 4.350 0.022 0.000 0.194 62 E C 1.846 178.496 176.600 0.083 0.000 0.994 62 E CA 1.559 57.965 56.400 0.010 0.000 0.801 62 E CB -0.707 28.986 29.700 -0.011 0.000 0.743 62 E HN 0.744 nan 8.360 nan 0.000 0.453 63 W N 0.852 122.038 121.300 -0.190 0.000 2.358 63 W HA -0.232 4.441 4.660 0.021 0.000 0.303 63 W C 1.874 178.387 176.519 -0.010 0.000 1.208 63 W CA 1.322 58.567 57.345 -0.167 0.000 1.274 63 W CB -0.629 28.634 29.460 -0.328 0.000 1.138 63 W HN 0.068 nan 8.180 nan 0.000 0.515 64 Y N 0.793 121.024 120.300 -0.115 0.000 2.181 64 Y HA -0.167 4.396 4.550 0.021 0.000 0.288 64 Y C 2.328 178.279 175.900 0.086 0.000 1.146 64 Y CA 1.631 59.578 58.100 -0.254 0.000 1.164 64 Y CB -1.349 36.885 38.460 -0.377 0.000 0.982 64 Y HN 0.004 nan 8.280 nan 0.000 0.515 65 K N -0.033 120.566 120.400 0.331 0.000 2.209 65 K HA -0.132 4.201 4.320 0.022 0.000 0.204 65 K C 2.251 178.908 176.600 0.095 0.000 1.048 65 K CA 1.472 57.891 56.287 0.220 0.000 0.940 65 K CB -0.212 32.335 32.500 0.078 0.000 0.729 65 K HN 0.320 nan 8.250 nan 0.000 0.451 66 S N 0.537 116.281 115.700 0.074 0.000 2.461 66 S HA -0.061 4.422 4.470 0.022 0.000 0.228 66 S C 0.624 175.250 174.600 0.044 0.000 1.005 66 S CA 0.590 58.819 58.200 0.049 0.000 0.942 66 S CB -0.102 63.146 63.200 0.079 0.000 0.776 66 S HN 0.247 nan 8.310 nan 0.000 0.514 67 K N 0.374 120.783 120.400 0.015 0.000 3.341 67 K HA -0.145 4.188 4.320 0.022 0.000 0.305 67 K C 0.029 176.632 176.600 0.006 0.000 1.270 67 K CA 0.759 57.077 56.287 0.052 0.000 0.897 67 K CB -2.414 30.183 32.500 0.162 0.000 1.264 67 K HN 0.483 nan 8.250 nan 0.000 0.468 68 S N 0.629 116.264 115.700 -0.109 0.000 2.548 68 S HA 0.288 4.771 4.470 0.022 0.000 0.277 68 S C 0.984 175.487 174.600 -0.161 0.000 1.315 68 S CA -0.594 57.613 58.200 0.011 0.000 1.050 68 S CB 0.600 63.926 63.200 0.210 0.000 0.918 68 S HN 0.317 nan 8.310 nan 0.000 0.497 69 L N 4.377 125.489 121.223 -0.186 0.000 2.627 69 L HA 0.307 4.660 4.340 0.022 0.000 0.232 69 L C -0.759 175.787 176.870 -0.540 0.000 1.150 69 L CA -0.037 54.526 54.840 -0.461 0.000 0.917 69 L CB -0.281 41.363 42.059 -0.693 0.000 1.104 69 L HN 0.536 nan 8.230 nan 0.000 0.445 70 F N -1.366 118.669 119.950 0.142 0.000 2.444 70 F HA 0.193 4.733 4.527 0.022 0.000 0.342 70 F C 1.155 177.054 175.800 0.164 0.000 1.121 70 F CA -0.830 57.248 58.000 0.130 0.000 0.997 70 F CB 1.421 40.461 39.000 0.066 0.000 1.130 70 F HN -0.269 nan 8.300 nan 0.000 0.454 71 V N 0.387 120.365 119.914 0.108 0.000 2.809 71 V HA -0.135 3.998 4.120 0.022 0.000 0.256 71 V C 2.000 177.938 176.094 -0.260 0.000 1.080 71 V CA 1.542 63.693 62.300 -0.248 0.000 1.102 71 V CB -0.660 31.057 31.823 -0.177 0.000 0.705 71 V HN 0.881 nan 8.190 nan 0.000 0.475 72 K N 0.310 120.687 120.400 -0.038 0.000 2.283 72 K HA -0.169 4.164 4.320 0.022 0.000 0.202 72 K C 1.537 178.095 176.600 -0.070 0.000 1.048 72 K CA 1.474 57.731 56.287 -0.051 0.000 0.948 72 K CB -0.192 32.313 32.500 0.008 0.000 0.742 72 K HN 0.490 nan 8.250 nan 0.000 0.458 73 D N 0.817 121.215 120.400 -0.003 0.000 2.378 73 D HA -0.018 4.634 4.640 0.022 0.000 0.227 73 D C 0.293 176.555 176.300 -0.064 0.000 1.012 73 D CA 0.459 54.495 54.000 0.060 0.000 0.905 73 D CB 0.026 40.992 40.800 0.276 0.000 0.895 73 D HN 0.269 nan 8.370 nan 0.000 0.532 74 I N 2.329 122.617 120.570 -0.470 0.000 2.598 74 I HA 0.003 4.186 4.170 0.022 0.000 0.284 74 I C -1.987 173.984 176.117 -0.243 0.000 1.140 74 I CA -1.496 59.465 61.300 -0.566 0.000 1.420 74 I CB 0.389 37.880 38.000 -0.849 0.000 1.387 74 I HN -0.342 nan 8.210 nan 0.000 0.553 75 P HA 0.058 nan 4.420 nan 0.000 0.264 75 P C 0.448 177.695 177.300 -0.089 0.000 1.183 75 P CA 0.773 63.819 63.100 -0.090 0.000 0.763 75 P CB 0.484 32.142 31.700 -0.071 0.000 0.807 76 G N 2.460 111.223 108.800 -0.061 0.000 2.593 76 G HA2 -0.245 3.728 3.960 0.022 0.000 0.237 76 G HA3 -0.245 3.728 3.960 0.022 0.000 0.237 76 G C -0.457 174.413 174.900 -0.051 0.000 1.312 76 G CA -0.434 44.639 45.100 -0.046 0.000 0.896 76 G HN 0.671 nan 8.290 nan 0.000 0.574 77 E N 0.344 120.524 120.200 -0.034 0.000 2.299 77 E HA 0.444 4.807 4.350 0.022 0.000 0.272 77 E C 0.439 177.015 176.600 -0.039 0.000 1.043 77 E CA 0.225 56.605 56.400 -0.033 0.000 0.895 77 E CB 0.154 29.842 29.700 -0.020 0.000 1.011 77 E HN 0.476 nan 8.360 nan 0.000 0.432 78 T N 7.402 121.921 114.554 -0.058 0.000 2.853 78 T HA 0.122 4.485 4.350 0.022 0.000 0.298 78 T C -2.257 172.440 174.700 -0.006 0.000 0.978 78 T CA -1.016 61.042 62.100 -0.070 0.000 1.152 78 T CB 0.576 69.382 68.868 -0.102 0.000 0.914 78 T HN 0.442 nan 8.240 nan 0.000 0.539 79 P HA 0.072 nan 4.420 nan 0.000 0.266 79 P C 0.742 178.049 177.300 0.013 0.000 1.195 79 P CA -0.346 62.764 63.100 0.016 0.000 0.768 79 P CB 0.554 32.268 31.700 0.024 0.000 0.838 80 K N 3.459 123.834 120.400 -0.042 0.000 2.283 80 K HA -0.114 4.219 4.320 0.022 0.000 0.202 80 K C 1.554 178.122 176.600 -0.053 0.000 1.048 80 K CA 1.431 57.697 56.287 -0.035 0.000 0.948 80 K CB -0.790 31.681 32.500 -0.048 0.000 0.742 80 K HN 0.492 nan 8.250 nan 0.000 0.458 81 I N -2.557 117.943 120.570 -0.118 0.000 2.361 81 I HA -0.092 4.091 4.170 0.022 0.000 0.251 81 I C 1.623 177.605 176.117 -0.225 0.000 1.133 81 I CA 1.007 62.185 61.300 -0.203 0.000 1.413 81 I CB -0.406 37.404 38.000 -0.316 0.000 1.073 81 I HN 0.128 nan 8.210 nan 0.000 0.424 82 W N 1.145 122.398 121.300 -0.079 0.000 2.523 82 W HA 0.029 4.702 4.660 0.022 0.000 0.278 82 W C 2.765 179.247 176.519 -0.062 0.000 1.236 82 W CA 0.430 57.727 57.345 -0.079 0.000 1.306 82 W CB -0.044 29.309 29.460 -0.177 0.000 1.101 82 W HN 0.130 nan 8.180 nan 0.000 0.577 83 Q N 0.409 120.301 119.800 0.153 0.000 2.050 83 Q HA -0.280 4.073 4.340 0.022 0.000 0.202 83 Q C 2.382 178.422 176.000 0.066 0.000 0.980 83 Q CA 2.113 57.968 55.803 0.087 0.000 0.840 83 Q CB -0.338 28.424 28.738 0.040 0.000 0.898 83 Q HN 0.437 nan 8.270 nan 0.000 0.424 84 Q N -0.818 119.001 119.800 0.032 0.000 2.297 84 Q HA -0.054 4.299 4.340 0.022 0.000 0.204 84 Q C 1.618 177.639 176.000 0.035 0.000 0.962 84 Q CA 1.082 56.895 55.803 0.017 0.000 0.879 84 Q CB 0.070 28.798 28.738 -0.017 0.000 0.947 84 Q HN 0.179 nan 8.270 nan 0.000 0.462 85 V N 0.783 120.731 119.914 0.056 0.000 3.506 85 V HA 0.198 4.331 4.120 0.022 0.000 0.263 85 V C 1.092 177.263 176.094 0.128 0.000 1.203 85 V CA 0.586 62.936 62.300 0.083 0.000 1.133 85 V CB 0.189 32.041 31.823 0.050 0.000 0.802 85 V HN 0.462 nan 8.190 nan 0.000 0.459 86 A N 0.443 123.343 122.820 0.134 0.000 2.313 86 A HA 0.565 4.898 4.320 0.022 0.000 0.261 86 A C 0.860 178.489 177.584 0.075 0.000 1.090 86 A CA 0.432 52.542 52.037 0.121 0.000 0.807 86 A CB 0.440 19.514 19.000 0.123 0.000 1.055 86 A HN 0.502 nan 8.150 nan 0.000 0.492 87 S N 0.005 115.737 115.700 0.054 0.000 2.640 87 S HA 0.187 4.670 4.470 0.022 0.000 0.262 87 S C 1.358 175.988 174.600 0.051 0.000 1.232 87 S CA 0.263 58.486 58.200 0.038 0.000 0.988 87 S CB 0.350 63.560 63.200 0.016 0.000 1.034 87 S HN 1.654 nan 8.310 nan 0.000 0.569 88 S N 0.059 115.784 115.700 0.043 0.000 2.442 88 S HA -0.035 4.448 4.470 0.022 0.000 0.236 88 S C 1.068 175.704 174.600 0.061 0.000 1.007 88 S CA 0.759 58.985 58.200 0.043 0.000 0.965 88 S CB -0.596 62.622 63.200 0.031 0.000 0.773 88 S HN 0.763 nan 8.310 nan 0.000 0.504 89 K N 0.571 121.025 120.400 0.091 0.000 2.399 89 K HA 0.381 4.714 4.320 0.022 0.000 0.204 89 K C 0.963 177.696 176.600 0.222 0.000 1.023 89 K CA 0.277 56.647 56.287 0.138 0.000 1.127 89 K CB 0.380 32.985 32.500 0.174 0.000 0.856 89 K HN 0.441 nan 8.250 nan 0.000 0.514 90 G N 2.034 110.935 108.800 0.168 0.000 2.136 90 G HA2 -0.301 3.672 3.960 0.022 0.000 0.242 90 G HA3 -0.301 3.672 3.960 0.022 0.000 0.242 90 G C -0.262 174.735 174.900 0.163 0.000 0.989 90 G CA 0.076 45.289 45.100 0.187 0.000 0.682 90 G HN 0.419 nan 8.290 nan 0.000 0.522 91 E N -0.088 120.124 120.200 0.020 0.000 2.242 91 E HA 0.645 5.008 4.350 0.022 0.000 0.275 91 E C 0.583 177.090 176.600 -0.155 0.000 1.002 91 E CA -0.710 55.497 56.400 -0.322 0.000 0.841 91 E CB 0.706 30.153 29.700 -0.422 0.000 1.109 91 E HN 0.592 nan 8.360 nan 0.000 0.394 92 I N 0.385 120.839 120.570 -0.193 0.000 3.457 92 I HA 0.440 4.623 4.170 0.022 0.000 0.307 92 I C 0.223 176.248 176.117 -0.153 0.000 1.138 92 I CA -0.728 60.554 61.300 -0.030 0.000 0.974 92 I CB 1.003 39.129 38.000 0.209 0.000 1.324 92 I HN 0.345 nan 8.210 nan 0.000 0.485 93 N N -0.196 118.474 118.700 -0.049 0.000 2.482 93 N HA 0.083 4.835 4.740 0.022 0.000 0.179 93 N C 0.420 175.879 175.510 -0.084 0.000 1.039 93 N CA 0.607 53.570 53.050 -0.145 0.000 0.884 93 N CB 0.225 38.687 38.487 -0.043 0.000 1.113 93 N HN 0.619 nan 8.380 nan 0.000 0.440 94 S N 1.799 117.566 115.700 0.112 0.000 3.324 94 S HA 0.101 4.584 4.470 0.022 0.000 0.229 94 S C 0.126 174.672 174.600 -0.091 0.000 1.417 94 S CA -0.424 57.883 58.200 0.177 0.000 1.211 94 S CB -0.778 62.624 63.200 0.337 0.000 1.157 94 S HN 0.198 nan 8.310 nan 0.000 0.491 95 N N 1.417 119.943 118.700 -0.291 0.000 2.406 95 N HA 0.073 4.826 4.740 0.022 0.000 0.251 95 N C 0.189 175.440 175.510 -0.432 0.000 1.069 95 N CA -0.213 52.448 53.050 -0.647 0.000 0.947 95 N CB 0.264 38.233 38.487 -0.864 0.000 1.111 95 N HN 0.185 nan 8.380 nan 0.000 0.497 96 Y N 2.279 121.890 120.300 -1.148 0.000 2.439 96 Y HA 0.071 4.634 4.550 0.022 0.000 0.292 96 Y C 2.210 177.518 175.900 -0.987 0.000 1.130 96 Y CA 0.669 58.103 58.100 -1.110 0.000 1.254 96 Y CB -0.752 36.755 38.460 -1.590 0.000 1.000 96 Y HN 0.624 nan 8.280 nan 0.000 0.554 97 G N -0.987 107.328 108.800 -0.809 0.000 2.418 97 G HA2 -0.303 3.670 3.960 0.022 0.000 0.217 97 G HA3 -0.303 3.670 3.960 0.022 0.000 0.217 97 G C 1.626 176.492 174.900 -0.057 0.000 1.158 97 G CA 0.635 45.593 45.100 -0.236 0.000 0.771 97 G HN 0.555 nan 8.290 nan 0.000 0.545 98 W N 1.848 123.002 121.300 -0.243 0.000 2.338 98 W HA 0.008 4.681 4.660 0.021 0.000 0.304 98 W C 2.702 179.104 176.519 -0.195 0.000 1.212 98 W CA 2.276 59.520 57.345 -0.170 0.000 1.264 98 W CB -0.110 29.219 29.460 -0.218 0.000 1.142 98 W HN 0.251 nan 8.180 nan 0.000 0.512 99 A N 0.817 123.566 122.820 -0.117 0.000 1.908 99 A HA -0.189 4.144 4.320 0.022 0.000 0.218 99 A C 2.033 179.272 177.584 -0.576 0.000 1.181 99 A CA 2.339 54.160 52.037 -0.362 0.000 0.627 99 A CB -1.240 17.506 19.000 -0.424 0.000 0.818 99 A HN 0.657 nan 8.150 nan 0.000 0.445 100 I N -7.295 112.919 120.570 -0.594 0.000 3.854 100 I HA 0.173 4.356 4.170 0.022 0.000 0.312 100 I C 1.547 177.449 176.117 -0.359 0.000 1.273 100 I CA 0.045 61.026 61.300 -0.532 0.000 1.298 100 I CB 0.111 37.749 38.000 -0.604 0.000 1.071 100 I HN 0.282 nan 8.210 nan 0.000 0.428 101 W N 1.403 122.601 121.300 -0.169 0.000 2.940 101 W HA 0.393 5.066 4.660 0.023 0.000 0.297 101 W C 1.198 177.580 176.519 -0.228 0.000 1.149 101 W CA -0.466 56.792 57.345 -0.146 0.000 1.564 101 W CB -0.157 29.242 29.460 -0.101 0.000 1.010 101 W HN -0.012 nan 8.180 nan 0.000 0.578 102 S N 1.538 117.100 115.700 -0.229 0.000 2.564 102 S HA 0.042 4.524 4.470 0.022 0.000 0.278 102 S C 1.262 175.651 174.600 -0.352 0.000 1.333 102 S CA 0.041 58.011 58.200 -0.383 0.000 1.048 102 S CB 1.468 64.103 63.200 -0.942 0.000 0.900 102 S HN 0.289 nan 8.310 nan 0.000 0.505 103 E N 2.783 122.839 120.200 -0.240 0.000 2.268 103 E HA -0.111 4.252 4.350 0.022 0.000 0.195 103 E C 0.759 177.127 176.600 -0.386 0.000 0.995 103 E CA 1.166 57.420 56.400 -0.243 0.000 0.836 103 E CB -0.124 29.485 29.700 -0.150 0.000 0.763 103 E HN 0.575 nan 8.360 nan 0.000 0.491 104 D N 0.737 120.917 120.400 -0.368 0.000 2.219 104 D HA -0.111 4.542 4.640 0.022 0.000 0.205 104 D C 0.928 176.936 176.300 -0.487 0.000 0.970 104 D CA 0.932 54.740 54.000 -0.319 0.000 0.851 104 D CB -0.190 40.636 40.800 0.043 0.000 0.943 104 D HN 0.154 nan 8.370 nan 0.000 0.488 105 N N -0.792 117.490 118.700 -0.697 0.000 2.279 105 N HA -0.025 4.728 4.740 0.022 0.000 0.226 105 N C -0.823 174.600 175.510 -0.144 0.000 1.126 105 N CA -0.227 52.543 53.050 -0.466 0.000 0.846 105 N CB -0.343 37.630 38.487 -0.857 0.000 1.050 105 N HN -0.014 nan 8.380 nan 0.000 0.502 106 Y N -1.212 118.975 120.300 -0.188 0.000 4.032 106 Y HA -0.309 4.254 4.550 0.022 0.000 0.230 106 Y C 0.777 176.617 175.900 -0.099 0.000 1.202 106 Y CA 0.295 58.331 58.100 -0.108 0.000 1.878 106 Y CB -2.336 36.081 38.460 -0.072 0.000 1.586 106 Y HN 0.215 nan 8.280 nan 0.000 0.673 107 A N -0.658 122.119 122.820 -0.073 0.000 2.578 107 A HA -0.330 4.003 4.320 0.022 0.000 0.298 107 A C 1.520 179.114 177.584 0.016 0.000 1.472 107 A CA 1.130 53.156 52.037 -0.018 0.000 0.734 107 A CB -0.965 18.041 19.000 0.010 0.000 1.091 107 A HN 0.552 nan 8.150 nan 0.000 0.426 108 Q N -1.074 118.709 119.800 -0.029 0.000 2.050 108 Q HA -0.191 4.162 4.340 0.022 0.000 0.202 108 Q C 1.745 177.744 176.000 -0.001 0.000 0.980 108 Q CA 2.338 58.125 55.803 -0.027 0.000 0.840 108 Q CB -0.335 28.347 28.738 -0.093 0.000 0.898 108 Q HN 1.042 nan 8.270 nan 0.000 0.424 109 Y N 2.228 122.477 120.300 -0.086 0.000 2.114 109 Y HA -0.226 4.336 4.550 0.021 0.000 0.284 109 Y C 1.747 177.646 175.900 -0.001 0.000 1.143 109 Y CA 1.926 59.997 58.100 -0.047 0.000 1.135 109 Y CB -0.090 38.395 38.460 0.041 0.000 0.980 109 Y HN 0.096 nan 8.280 nan 0.000 0.499 110 D N -0.438 120.086 120.400 0.206 0.000 2.144 110 D HA -0.186 4.467 4.640 0.022 0.000 0.199 110 D C 2.107 178.395 176.300 -0.019 0.000 0.984 110 D CA 1.396 55.461 54.000 0.110 0.000 0.834 110 D CB -0.180 40.701 40.800 0.135 0.000 0.955 110 D HN 0.354 nan 8.370 nan 0.000 0.465 111 M N 0.027 119.615 119.600 -0.019 0.000 2.200 111 M HA -0.068 4.425 4.480 0.022 0.000 0.265 111 M C 2.523 178.780 176.300 -0.071 0.000 1.066 111 M CA 0.516 55.798 55.300 -0.031 0.000 1.127 111 M CB -1.196 31.401 32.600 -0.005 0.000 1.379 111 M HN 0.196 nan 8.290 nan 0.000 0.420 112 C N 0.696 119.925 119.300 -0.118 0.000 2.440 112 C HA -0.131 4.342 4.460 0.022 0.000 0.278 112 C C 2.773 177.635 174.990 -0.214 0.000 1.295 112 C CA 0.683 59.611 59.018 -0.150 0.000 1.738 112 C CB -1.220 26.414 27.740 -0.176 0.000 1.987 112 C HN 0.504 nan 8.230 nan 0.000 0.492 113 L N 2.077 123.113 121.223 -0.312 0.000 2.046 113 L HA 0.056 4.409 4.340 0.022 0.000 0.208 113 L C 2.659 179.455 176.870 -0.125 0.000 1.077 113 L CA 2.594 57.273 54.840 -0.269 0.000 0.747 113 L CB -0.993 40.880 42.059 -0.309 0.000 0.896 113 L HN 0.366 nan 8.230 nan 0.000 0.432 114 A N -0.916 121.852 122.820 -0.087 0.000 1.933 114 A HA -0.230 4.103 4.320 0.022 0.000 0.218 114 A C 2.231 179.792 177.584 -0.039 0.000 1.175 114 A CA 1.638 53.649 52.037 -0.044 0.000 0.628 114 A CB -0.681 18.303 19.000 -0.026 0.000 0.814 114 A HN 0.550 nan 8.150 nan 0.000 0.444 115 E N 0.384 120.555 120.200 -0.049 0.000 2.031 115 E HA -0.133 4.230 4.350 0.022 0.000 0.193 115 E C 1.796 178.375 176.600 -0.035 0.000 0.994 115 E CA 1.497 57.875 56.400 -0.037 0.000 0.800 115 E CB -0.435 29.242 29.700 -0.038 0.000 0.752 115 E HN 0.572 nan 8.360 nan 0.000 0.447 116 L N -0.535 120.656 121.223 -0.053 0.000 2.217 116 L HA 0.041 4.394 4.340 0.022 0.000 0.211 116 L C 2.404 179.271 176.870 -0.004 0.000 1.107 116 L CA 0.898 55.711 54.840 -0.045 0.000 0.783 116 L CB -0.533 41.475 42.059 -0.085 0.000 0.919 116 L HN 0.303 nan 8.230 nan 0.000 0.442 117 G N -0.678 108.119 108.800 -0.006 0.000 2.422 117 G HA2 -0.273 3.700 3.960 0.022 0.000 0.218 117 G HA3 -0.273 3.700 3.960 0.022 0.000 0.218 117 G C 1.521 176.433 174.900 0.020 0.000 1.140 117 G CA 0.567 45.679 45.100 0.021 0.000 0.775 117 G HN 0.408 nan 8.290 nan 0.000 0.545 118 Q N -0.311 119.492 119.800 0.006 0.000 2.165 118 Q HA 0.074 4.427 4.340 0.022 0.000 0.197 118 Q C 0.663 176.668 176.000 0.008 0.000 0.952 118 Q CA 0.345 56.151 55.803 0.005 0.000 0.848 118 Q CB 0.092 28.828 28.738 -0.003 0.000 0.931 118 Q HN 0.476 nan 8.270 nan 0.000 0.470 119 N N -0.092 118.610 118.700 0.005 0.000 2.609 119 N HA 0.220 4.973 4.740 0.022 0.000 0.268 119 N C -2.458 173.052 175.510 0.001 0.000 1.106 119 N CA -1.699 51.354 53.050 0.005 0.000 0.823 119 N CB 1.700 40.185 38.487 -0.003 0.000 1.263 119 N HN -0.046 nan 8.380 nan 0.000 0.533 120 P HA -0.047 nan 4.420 nan 0.000 0.222 120 P C 0.075 177.355 177.300 -0.033 0.000 1.147 120 P CA 0.955 64.056 63.100 0.002 0.000 0.790 120 P CB 0.292 32.038 31.700 0.077 0.000 0.780 121 D N -1.390 119.001 120.400 -0.015 0.000 2.340 121 D HA 0.020 4.673 4.640 0.022 0.000 0.220 121 D C 0.629 176.914 176.300 -0.024 0.000 1.039 121 D CA 0.375 54.362 54.000 -0.021 0.000 0.866 121 D CB -0.121 40.673 40.800 -0.009 0.000 0.913 121 D HN 0.085 nan 8.370 nan 0.000 0.523 122 S N 0.427 116.113 115.700 -0.024 0.000 2.558 122 S HA -0.005 4.478 4.470 0.022 0.000 0.291 122 S C 1.224 175.808 174.600 -0.026 0.000 1.306 122 S CA -0.053 58.134 58.200 -0.022 0.000 1.056 122 S CB 0.768 63.955 63.200 -0.022 0.000 0.836 122 S HN 0.109 nan 8.310 nan 0.000 0.504 123 R N 2.375 122.860 120.500 -0.024 0.000 2.334 123 R HA 0.197 4.550 4.340 0.022 0.000 0.216 123 R C 1.187 177.471 176.300 -0.026 0.000 0.905 123 R CA 0.186 56.269 56.100 -0.028 0.000 1.064 123 R CB 0.168 30.452 30.300 -0.028 0.000 1.046 123 R HN 0.551 nan 8.270 nan 0.000 0.508 124 R N 0.273 120.760 120.500 -0.022 0.000 2.466 124 R HA 0.137 4.490 4.340 0.022 0.000 0.279 124 R C 0.401 176.694 176.300 -0.013 0.000 0.976 124 R CA -0.147 55.942 56.100 -0.019 0.000 1.081 124 R CB 1.179 31.467 30.300 -0.019 0.000 1.215 124 R HN -0.002 nan 8.270 nan 0.000 0.546 125 G N 1.547 110.344 108.800 -0.005 0.000 2.530 125 G HA2 0.404 4.377 3.960 0.022 0.000 0.313 125 G HA3 0.404 4.377 3.960 0.022 0.000 0.313 125 G C -0.674 174.268 174.900 0.069 0.000 0.971 125 G CA -0.108 45.002 45.100 0.018 0.000 1.237 125 G HN 0.164 nan 8.290 nan 0.000 0.446 126 I N 1.618 122.223 120.570 0.059 0.000 2.752 126 I HA 0.521 4.704 4.170 0.022 0.000 0.295 126 I C -0.806 175.363 176.117 0.087 0.000 1.219 126 I CA -1.378 59.963 61.300 0.068 0.000 1.030 126 I CB 2.269 40.271 38.000 0.003 0.000 1.259 126 I HN 0.272 nan 8.210 nan 0.000 0.423 127 M N 7.980 127.666 119.600 0.144 0.000 2.072 127 M HA 0.480 4.973 4.480 0.022 0.000 0.331 127 M C -1.067 175.348 176.300 0.193 0.000 1.004 127 M CA -0.472 54.919 55.300 0.151 0.000 0.952 127 M CB 1.470 34.214 32.600 0.239 0.000 1.511 127 M HN 0.339 nan 8.290 nan 0.000 0.422 128 I N 3.565 124.204 120.570 0.115 0.000 2.291 128 I HA 0.096 4.279 4.170 0.022 0.000 0.290 128 I C -0.045 176.175 176.117 0.171 0.000 1.050 128 I CA -0.178 61.199 61.300 0.127 0.000 1.245 128 I CB 0.493 38.524 38.000 0.051 0.000 1.405 128 I HN 0.670 nan 8.210 nan 0.000 0.478 129 Y N 3.510 123.786 120.300 -0.040 0.000 2.201 129 Y HA -0.028 4.536 4.550 0.023 0.000 0.292 129 Y C 1.948 177.882 175.900 0.058 0.000 1.119 129 Y CA 0.695 58.782 58.100 -0.021 0.000 1.127 129 Y CB -0.241 38.151 38.460 -0.112 0.000 1.019 129 Y HN 0.436 nan 8.280 nan 0.000 0.514 130 T N 1.108 115.797 114.554 0.225 0.000 2.788 130 T HA 0.533 4.896 4.350 0.022 0.000 0.280 130 T C -0.372 174.399 174.700 0.118 0.000 0.984 130 T CA -0.627 61.570 62.100 0.162 0.000 0.972 130 T CB 0.466 69.417 68.868 0.138 0.000 1.039 130 T HN 0.355 nan 8.240 nan 0.000 0.530 131 R N 1.078 121.626 120.500 0.080 0.000 2.680 131 R HA 0.438 4.790 4.340 0.022 0.000 0.269 131 R C -2.644 173.669 176.300 0.021 0.000 1.026 131 R CA -1.797 54.341 56.100 0.062 0.000 0.889 131 R CB 0.507 30.869 30.300 0.104 0.000 1.241 131 R HN 0.242 nan 8.270 nan 0.000 0.463 132 P HA -0.193 nan 4.420 nan 0.000 0.216 132 P C 1.107 178.386 177.300 -0.035 0.000 1.150 132 P CA 1.785 64.883 63.100 -0.004 0.000 0.837 132 P CB 0.123 31.829 31.700 0.010 0.000 0.786 133 S N -1.851 113.853 115.700 0.008 0.000 2.547 133 S HA -0.081 4.402 4.470 0.022 0.000 0.235 133 S C 1.779 176.349 174.600 -0.050 0.000 0.980 133 S CA 0.496 58.716 58.200 0.033 0.000 0.941 133 S CB -1.040 62.229 63.200 0.115 0.000 0.763 133 S HN -0.069 nan 8.310 nan 0.000 0.532 134 M N 1.813 121.331 119.600 -0.137 0.000 2.346 134 M HA -0.030 4.463 4.480 0.022 0.000 0.263 134 M C 1.945 178.000 176.300 -0.409 0.000 1.064 134 M CA 1.322 56.423 55.300 -0.331 0.000 1.083 134 M CB -0.784 31.517 32.600 -0.499 0.000 1.399 134 M HN 0.217 nan 8.290 nan 0.000 0.435 135 Q N -1.119 118.498 119.800 -0.305 0.000 2.234 135 Q HA -0.121 4.232 4.340 0.022 0.000 0.206 135 Q C 1.473 177.360 176.000 -0.189 0.000 0.980 135 Q CA 1.460 57.099 55.803 -0.272 0.000 0.869 135 Q CB -0.257 28.143 28.738 -0.563 0.000 0.912 135 Q HN 0.565 nan 8.270 nan 0.000 0.436 136 F N -0.356 119.665 119.950 0.118 0.000 2.637 136 F HA 0.129 4.669 4.527 0.023 0.000 0.284 136 F C 1.573 177.319 175.800 -0.089 0.000 1.105 136 F CA -0.162 57.859 58.000 0.035 0.000 1.356 136 F CB 0.001 39.009 39.000 0.014 0.000 1.096 136 F HN -0.063 nan 8.300 nan 0.000 0.616 137 D N -0.379 120.066 120.400 0.075 0.000 2.317 137 D HA -0.139 4.514 4.640 0.022 0.000 0.211 137 D C 1.989 178.235 176.300 -0.090 0.000 0.966 137 D CA 0.845 54.831 54.000 -0.024 0.000 0.876 137 D CB -0.551 40.230 40.800 -0.031 0.000 0.927 137 D HN 0.449 nan 8.370 nan 0.000 0.519 138 Y N 1.565 121.794 120.300 -0.118 0.000 2.403 138 Y HA -0.125 4.439 4.550 0.023 0.000 0.291 138 Y C 0.811 176.731 175.900 0.034 0.000 1.143 138 Y CA 1.149 59.202 58.100 -0.078 0.000 1.257 138 Y CB -0.727 37.691 38.460 -0.070 0.000 0.984 138 Y HN -0.084 nan 8.280 nan 0.000 0.550 139 N N 0.237 118.572 118.700 -0.607 0.000 2.365 139 N HA 0.063 4.816 4.740 0.022 0.000 0.257 139 N C -0.670 174.712 175.510 -0.214 0.000 1.287 139 N CA -0.500 52.324 53.050 -0.377 0.000 0.882 139 N CB -0.119 38.061 38.487 -0.512 0.000 1.250 139 N HN 0.310 nan 8.380 nan 0.000 0.507 140 K N 1.255 121.559 120.400 -0.159 0.000 2.491 140 K HA -0.083 4.250 4.320 0.022 0.000 0.279 140 K C -0.443 176.120 176.600 -0.061 0.000 1.026 140 K CA 0.460 56.691 56.287 -0.093 0.000 1.070 140 K CB 0.135 32.589 32.500 -0.077 0.000 0.887 140 K HN 0.093 nan 8.250 nan 0.000 0.481 141 D N 3.000 123.375 120.400 -0.043 0.000 2.882 141 D HA -0.210 4.443 4.640 0.022 0.000 0.229 141 D C 0.642 176.935 176.300 -0.012 0.000 1.167 141 D CA 1.649 55.638 54.000 -0.018 0.000 0.759 141 D CB -1.386 39.413 40.800 -0.003 0.000 1.088 141 D HN 1.014 nan 8.370 nan 0.000 0.425 142 G N -0.749 108.035 108.800 -0.026 0.000 2.143 142 G HA2 -0.345 3.628 3.960 0.022 0.000 0.249 142 G HA3 -0.345 3.628 3.960 0.022 0.000 0.249 142 G C 0.520 175.425 174.900 0.009 0.000 0.981 142 G CA 0.722 45.817 45.100 -0.009 0.000 0.665 142 G HN 0.640 nan 8.290 nan 0.000 0.528 143 M N -0.765 118.837 119.600 0.004 0.000 2.198 143 M HA 0.696 5.189 4.480 0.022 0.000 0.315 143 M C 0.484 176.824 176.300 0.066 0.000 1.134 143 M CA 0.566 55.889 55.300 0.039 0.000 1.171 143 M CB 1.313 33.934 32.600 0.034 0.000 1.413 143 M HN 0.313 nan 8.290 nan 0.000 0.467 144 S N 0.843 116.612 115.700 0.116 0.000 2.259 144 S HA 0.297 4.780 4.470 0.022 0.000 0.181 144 S C -1.449 173.280 174.600 0.216 0.000 1.589 144 S CA -0.588 57.722 58.200 0.184 0.000 1.234 144 S CB -0.104 63.185 63.200 0.148 0.000 1.119 144 S HN 0.778 nan 8.310 nan 0.000 0.458 145 D N 2.925 123.484 120.400 0.266 0.000 2.472 145 D HA 0.210 4.863 4.640 0.022 0.000 0.248 145 D C -1.410 175.076 176.300 0.310 0.000 1.271 145 D CA -0.302 53.853 54.000 0.259 0.000 0.888 145 D CB 0.096 41.026 40.800 0.218 0.000 1.337 145 D HN 0.334 nan 8.370 nan 0.000 0.526 146 F N 3.253 123.322 119.950 0.199 0.000 2.404 146 F HA 0.403 4.943 4.527 0.022 0.000 0.358 146 F C 0.496 176.383 175.800 0.145 0.000 1.120 146 F CA -0.960 57.133 58.000 0.155 0.000 1.144 146 F CB 0.868 39.869 39.000 0.002 0.000 1.133 146 F HN 0.272 nan 8.300 nan 0.000 0.495 147 M N 6.994 126.802 119.600 0.346 0.000 2.323 147 M HA -0.085 4.408 4.480 0.022 0.000 0.386 147 M C 1.008 177.543 176.300 0.393 0.000 1.525 147 M CA 0.439 55.953 55.300 0.357 0.000 0.914 147 M CB 0.057 32.815 32.600 0.263 0.000 2.042 147 M HN 0.776 nan 8.290 nan 0.000 0.483 148 C N 1.273 120.782 119.300 0.348 0.000 2.533 148 C HA 0.252 4.725 4.460 0.022 0.000 0.272 148 C C 0.869 175.936 174.990 0.129 0.000 1.371 148 C CA -0.109 59.058 59.018 0.247 0.000 1.758 148 C CB -1.176 26.719 27.740 0.257 0.000 1.972 148 C HN 0.794 nan 8.230 nan 0.000 0.522 149 T N 3.022 117.623 114.554 0.078 0.000 2.771 149 T HA 0.244 4.607 4.350 0.022 0.000 0.291 149 T C 0.574 175.150 174.700 -0.206 0.000 0.954 149 T CA -0.002 61.947 62.100 -0.251 0.000 1.045 149 T CB 0.966 69.377 68.868 -0.761 0.000 0.917 149 T HN 0.434 nan 8.240 nan 0.000 0.484 150 N N 2.129 120.702 118.700 -0.210 0.000 2.240 150 N HA 0.067 4.820 4.740 0.022 0.000 0.187 150 N C 0.884 176.323 175.510 -0.118 0.000 1.042 150 N CA 0.738 53.730 53.050 -0.097 0.000 0.861 150 N CB 0.150 38.589 38.487 -0.080 0.000 1.026 150 N HN 0.750 nan 8.380 nan 0.000 0.441 151 T N -2.074 112.348 114.554 -0.220 0.000 2.868 151 T HA 0.669 5.032 4.350 0.022 0.000 0.306 151 T C -0.960 173.564 174.700 -0.294 0.000 1.224 151 T CA -0.825 61.179 62.100 -0.161 0.000 1.012 151 T CB 2.210 71.019 68.868 -0.100 0.000 1.221 151 T HN -0.174 nan 8.240 nan 0.000 0.499 152 V N 1.745 121.537 119.914 -0.204 0.000 2.525 152 V HA 0.543 4.676 4.120 0.022 0.000 0.299 152 V C -0.366 175.522 176.094 -0.344 0.000 1.034 152 V CA -0.739 61.363 62.300 -0.329 0.000 0.863 152 V CB 1.495 33.136 31.823 -0.304 0.000 0.999 152 V HN 1.047 nan 8.190 nan 0.000 0.423 153 Q N 3.118 122.654 119.800 -0.440 0.000 2.245 153 Q HA 0.605 4.958 4.340 0.022 0.000 0.256 153 Q C -1.958 173.698 176.000 -0.573 0.000 0.942 153 Q CA -0.628 54.975 55.803 -0.333 0.000 0.896 153 Q CB 1.816 30.435 28.738 -0.199 0.000 1.272 153 Q HN 0.707 nan 8.270 nan 0.000 0.442 154 Y N 2.923 123.168 120.300 -0.091 0.000 2.350 154 Y HA 0.470 5.034 4.550 0.023 0.000 0.338 154 Y C -0.830 175.008 175.900 -0.104 0.000 0.961 154 Y CA -0.683 57.357 58.100 -0.100 0.000 1.100 154 Y CB 1.423 39.813 38.460 -0.116 0.000 1.179 154 Y HN 0.477 nan 8.280 nan 0.000 0.454 155 L N 5.195 126.418 121.223 0.001 0.000 2.376 155 L HA 0.536 4.889 4.340 0.022 0.000 0.275 155 L C -0.794 176.036 176.870 -0.068 0.000 0.987 155 L CA -0.415 54.401 54.840 -0.040 0.000 0.828 155 L CB 1.676 43.703 42.059 -0.054 0.000 1.249 155 L HN 0.566 nan 8.230 nan 0.000 0.409 156 I N 4.547 125.049 120.570 -0.114 0.000 2.301 156 I HA 0.384 4.567 4.170 0.022 0.000 0.292 156 I C -0.255 175.787 176.117 -0.124 0.000 1.046 156 I CA -0.378 60.803 61.300 -0.198 0.000 1.282 156 I CB 0.238 38.013 38.000 -0.374 0.000 1.409 156 I HN 0.471 nan 8.210 nan 0.000 0.484 157 R N 5.107 125.555 120.500 -0.087 0.000 2.532 157 R HA 0.252 4.605 4.340 0.022 0.000 0.297 157 R C -0.638 175.651 176.300 -0.018 0.000 0.984 157 R CA -0.851 55.224 56.100 -0.041 0.000 0.884 157 R CB 1.526 31.809 30.300 -0.029 0.000 1.182 157 R HN 0.579 nan 8.270 nan 0.000 0.442 158 D N 2.479 122.882 120.400 0.005 0.000 2.723 158 D HA -0.191 4.462 4.640 0.022 0.000 0.236 158 D C -0.189 176.141 176.300 0.050 0.000 1.138 158 D CA 1.126 55.142 54.000 0.027 0.000 0.676 158 D CB -0.437 40.375 40.800 0.021 0.000 1.069 158 D HN 0.757 nan 8.370 nan 0.000 0.430 159 K N -2.233 118.211 120.400 0.073 0.000 3.349 159 K HA -0.258 4.075 4.320 0.022 0.000 0.310 159 K C 0.077 176.741 176.600 0.106 0.000 1.267 159 K CA 1.254 57.648 56.287 0.178 0.000 0.920 159 K CB -0.823 31.802 32.500 0.208 0.000 1.240 159 K HN 0.391 nan 8.250 nan 0.000 0.453 160 K N 0.731 121.136 120.400 0.008 0.000 2.221 160 K HA 0.487 4.819 4.320 0.022 0.000 0.258 160 K C 0.089 176.644 176.600 -0.075 0.000 0.944 160 K CA -0.635 55.648 56.287 -0.007 0.000 0.823 160 K CB 1.445 33.954 32.500 0.015 0.000 1.113 160 K HN 0.029 nan 8.250 nan 0.000 0.431 161 I N 3.327 123.858 120.570 -0.065 0.000 2.297 161 I HA 0.156 4.339 4.170 0.022 0.000 0.291 161 I C -0.288 175.837 176.117 0.014 0.000 1.033 161 I CA -0.700 60.562 61.300 -0.062 0.000 1.253 161 I CB 0.640 38.600 38.000 -0.068 0.000 1.396 161 I HN 0.428 nan 8.210 nan 0.000 0.476 162 N N 5.484 124.185 118.700 0.002 0.000 2.456 162 N HA 0.566 5.319 4.740 0.022 0.000 0.288 162 N C -0.536 174.947 175.510 -0.045 0.000 1.059 162 N CA -0.401 52.647 53.050 -0.004 0.000 0.946 162 N CB 2.440 40.911 38.487 -0.025 0.000 1.150 162 N HN 0.615 nan 8.380 nan 0.000 0.479 163 A N 1.670 124.438 122.820 -0.087 0.000 2.288 163 A HA 0.493 4.826 4.320 0.022 0.000 0.320 163 A C -0.317 177.114 177.584 -0.256 0.000 1.217 163 A CA -0.654 51.196 52.037 -0.312 0.000 0.840 163 A CB 0.637 19.489 19.000 -0.247 0.000 1.179 163 A HN 0.410 nan 8.150 nan 0.000 0.504 164 V N 4.197 123.906 119.914 -0.342 0.000 2.294 164 V HA 0.229 4.362 4.120 0.022 0.000 0.272 164 V C -0.130 175.758 176.094 -0.343 0.000 1.027 164 V CA -0.441 61.701 62.300 -0.263 0.000 0.823 164 V CB 0.988 32.686 31.823 -0.208 0.000 1.030 164 V HN 0.604 nan 8.190 nan 0.000 0.457 165 V N 4.681 124.372 119.914 -0.372 0.000 2.406 165 V HA 0.308 4.441 4.120 0.022 0.000 0.272 165 V C 0.251 176.017 176.094 -0.546 0.000 1.043 165 V CA -0.405 61.564 62.300 -0.551 0.000 0.915 165 V CB 1.409 32.721 31.823 -0.852 0.000 0.988 165 V HN 0.925 nan 8.190 nan 0.000 0.466 166 N N 6.174 124.598 118.700 -0.461 0.000 2.511 166 N HA 0.508 5.261 4.740 0.022 0.000 0.249 166 N C -0.854 174.446 175.510 -0.351 0.000 0.971 166 N CA -0.246 52.595 53.050 -0.348 0.000 0.938 166 N CB 0.889 39.232 38.487 -0.239 0.000 1.131 166 N HN 0.636 nan 8.380 nan 0.000 0.505 167 M N 2.380 121.783 119.600 -0.329 0.000 2.456 167 M HA 0.331 4.824 4.480 0.022 0.000 0.324 167 M C 1.310 177.551 176.300 -0.098 0.000 1.124 167 M CA -0.767 54.398 55.300 -0.225 0.000 0.959 167 M CB 2.690 35.144 32.600 -0.243 0.000 1.692 167 M HN 0.548 nan 8.290 nan 0.000 0.444 168 R N 0.980 121.457 120.500 -0.038 0.000 2.093 168 R HA 0.080 4.433 4.340 0.022 0.000 0.224 168 R C 0.068 176.383 176.300 0.026 0.000 1.101 168 R CA 0.908 56.998 56.100 -0.016 0.000 0.979 168 R CB 0.441 30.735 30.300 -0.010 0.000 0.877 168 R HN 0.615 nan 8.270 nan 0.000 0.441 169 S N -0.783 114.966 115.700 0.081 0.000 2.543 169 S HA 0.320 4.803 4.470 0.022 0.000 0.273 169 S C -1.895 172.820 174.600 0.192 0.000 1.152 169 S CA -0.839 57.462 58.200 0.170 0.000 0.910 169 S CB 1.256 64.568 63.200 0.188 0.000 1.105 169 S HN 0.449 nan 8.310 nan 0.000 0.465 170 N N 2.737 121.510 118.700 0.122 0.000 2.503 170 N HA 0.179 4.932 4.740 0.022 0.000 0.287 170 N C -2.205 173.171 175.510 -0.223 0.000 1.096 170 N CA -0.425 52.701 53.050 0.126 0.000 0.936 170 N CB 1.298 39.992 38.487 0.346 0.000 1.570 170 N HN 0.688 nan 8.380 nan 0.000 0.504 171 D N 2.985 123.353 120.400 -0.054 0.000 2.383 171 D HA 0.062 4.715 4.640 0.022 0.000 0.252 171 D C 1.214 177.569 176.300 0.092 0.000 1.166 171 D CA -0.151 53.822 54.000 -0.046 0.000 0.879 171 D CB 1.588 42.587 40.800 0.331 0.000 1.164 171 D HN 0.189 nan 8.370 nan 0.000 0.462 172 V N 3.729 123.655 119.914 0.020 0.000 2.407 172 V HA -0.200 3.933 4.120 0.022 0.000 0.248 172 V C 1.973 178.127 176.094 0.101 0.000 1.055 172 V CA 1.442 63.773 62.300 0.052 0.000 1.049 172 V CB -0.183 31.651 31.823 0.018 0.000 0.662 172 V HN 0.590 nan 8.190 nan 0.000 0.455 173 V N -1.598 118.326 119.914 0.017 0.000 2.391 173 V HA -0.003 4.130 4.120 0.022 0.000 0.237 173 V C 2.021 178.098 176.094 -0.028 0.000 1.046 173 V CA 1.501 63.708 62.300 -0.156 0.000 1.053 173 V CB -0.545 30.853 31.823 -0.709 0.000 0.704 173 V HN 0.380 nan 8.190 nan 0.000 0.475 174 F N 1.585 121.591 119.950 0.095 0.000 2.179 174 F HA 0.212 4.752 4.527 0.023 0.000 0.292 174 F C 2.422 178.332 175.800 0.183 0.000 1.089 174 F CA 0.874 58.938 58.000 0.107 0.000 1.295 174 F CB -1.619 37.417 39.000 0.060 0.000 1.041 174 F HN 0.169 nan 8.300 nan 0.000 0.487 175 G N -0.379 108.659 108.800 0.397 0.000 2.433 175 G HA2 -0.318 3.655 3.960 0.022 0.000 0.216 175 G HA3 -0.318 3.655 3.960 0.022 0.000 0.216 175 G C 1.716 176.861 174.900 0.409 0.000 1.186 175 G CA 0.821 46.149 45.100 0.380 0.000 0.779 175 G HN 0.312 nan 8.290 nan 0.000 0.543 176 F N 1.550 121.660 119.950 0.267 0.000 2.134 176 F HA 0.033 4.576 4.527 0.025 0.000 0.299 176 F C 2.671 178.603 175.800 0.221 0.000 1.097 176 F CA 1.788 59.919 58.000 0.218 0.000 1.264 176 F CB -0.219 38.805 39.000 0.040 0.000 1.001 176 F HN 0.065 nan 8.300 nan 0.000 0.479 177 R N 0.437 121.049 120.500 0.186 0.000 2.080 177 R HA -0.208 4.145 4.340 0.022 0.000 0.236 177 R C 1.963 178.378 176.300 0.191 0.000 1.137 177 R CA 2.079 58.279 56.100 0.167 0.000 0.943 177 R CB -0.524 29.951 30.300 0.293 0.000 0.846 177 R HN 0.303 nan 8.270 nan 0.000 0.431 178 N N 0.881 119.754 118.700 0.288 0.000 2.106 178 N HA -0.132 4.621 4.740 0.022 0.000 0.188 178 N C 1.278 177.029 175.510 0.401 0.000 1.029 178 N CA 1.487 54.748 53.050 0.352 0.000 0.848 178 N CB -0.469 38.269 38.487 0.418 0.000 1.007 178 N HN 0.295 nan 8.380 nan 0.000 0.423 179 D N -0.332 120.321 120.400 0.421 0.000 2.183 179 D HA -0.130 4.523 4.640 0.022 0.000 0.203 179 D C 1.800 178.417 176.300 0.528 0.000 0.969 179 D CA 0.512 54.869 54.000 0.596 0.000 0.842 179 D CB -0.330 40.890 40.800 0.700 0.000 0.957 179 D HN 0.313 nan 8.370 nan 0.000 0.484 180 Y N 1.910 122.203 120.300 -0.011 0.000 2.145 180 Y HA -0.165 4.399 4.550 0.022 0.000 0.286 180 Y C 2.306 178.256 175.900 0.082 0.000 1.145 180 Y CA 1.738 59.700 58.100 -0.229 0.000 1.148 180 Y CB -0.382 37.525 38.460 -0.922 0.000 0.981 180 Y HN -0.057 nan 8.280 nan 0.000 0.507 181 A N 1.260 124.148 122.820 0.112 0.000 1.908 181 A HA -0.260 4.073 4.320 0.022 0.000 0.218 181 A C 2.317 180.033 177.584 0.219 0.000 1.181 181 A CA 1.698 53.822 52.037 0.145 0.000 0.627 181 A CB -1.782 17.366 19.000 0.246 0.000 0.818 181 A HN 0.888 nan 8.150 nan 0.000 0.445 182 W N 0.402 121.812 121.300 0.184 0.000 2.354 182 W HA -0.187 4.485 4.660 0.021 0.000 0.315 182 W C 1.880 178.545 176.519 0.244 0.000 1.206 182 W CA 1.836 59.350 57.345 0.281 0.000 1.290 182 W CB -0.270 29.468 29.460 0.462 0.000 1.152 182 W HN 0.375 nan 8.180 nan 0.000 0.489 183 Q N 0.846 120.667 119.800 0.035 0.000 2.124 183 Q HA -0.206 4.147 4.340 0.022 0.000 0.202 183 Q C 1.892 177.790 176.000 -0.170 0.000 0.977 183 Q CA 1.623 57.351 55.803 -0.125 0.000 0.850 183 Q CB -0.702 28.109 28.738 0.121 0.000 0.901 183 Q HN 0.183 nan 8.270 nan 0.000 0.429 184 K N 0.518 120.753 120.400 -0.274 0.000 2.057 184 K HA -0.168 4.165 4.320 0.022 0.000 0.207 184 K C 1.918 178.473 176.600 -0.074 0.000 1.049 184 K CA 1.080 57.223 56.287 -0.241 0.000 0.931 184 K CB -0.752 31.496 32.500 -0.421 0.000 0.714 184 K HN 0.208 nan 8.250 nan 0.000 0.440 185 Y N 0.251 120.460 120.300 -0.152 0.000 2.128 185 Y HA -0.219 4.343 4.550 0.021 0.000 0.284 185 Y C 1.799 177.598 175.900 -0.168 0.000 1.154 185 Y CA 2.050 60.088 58.100 -0.103 0.000 1.149 185 Y CB -0.311 38.135 38.460 -0.022 0.000 0.976 185 Y HN -0.103 nan 8.280 nan 0.000 0.505 186 V N 0.144 119.947 119.914 -0.184 0.000 2.358 186 V HA -0.273 3.860 4.120 0.022 0.000 0.246 186 V C 2.331 178.350 176.094 -0.125 0.000 1.047 186 V CA 1.660 63.821 62.300 -0.232 0.000 1.035 186 V CB -0.963 30.610 31.823 -0.417 0.000 0.658 186 V HN 0.488 nan 8.190 nan 0.000 0.452 187 L N 0.589 121.770 121.223 -0.069 0.000 2.017 187 L HA -0.169 4.184 4.340 0.022 0.000 0.208 187 L C 2.082 178.918 176.870 -0.057 0.000 1.073 187 L CA 2.110 56.948 54.840 -0.004 0.000 0.745 187 L CB -0.963 41.140 42.059 0.073 0.000 0.894 187 L HN 0.281 nan 8.230 nan 0.000 0.432 188 D N -0.471 119.876 120.400 -0.088 0.000 2.117 188 D HA -0.180 4.473 4.640 0.022 0.000 0.197 188 D C 2.155 178.380 176.300 -0.124 0.000 0.987 188 D CA 0.836 54.779 54.000 -0.095 0.000 0.829 188 D CB -0.114 40.619 40.800 -0.112 0.000 0.961 188 D HN 0.216 nan 8.370 nan 0.000 0.460 189 K N 0.575 120.851 120.400 -0.206 0.000 2.032 189 K HA -0.125 4.208 4.320 0.022 0.000 0.209 189 K C 2.136 178.751 176.600 0.024 0.000 1.048 189 K CA 0.472 56.672 56.287 -0.145 0.000 0.927 189 K CB -0.639 31.738 32.500 -0.204 0.000 0.712 189 K HN 0.151 nan 8.250 nan 0.000 0.441 190 L N 0.956 122.195 121.223 0.027 0.000 2.046 190 L HA -0.138 4.215 4.340 0.022 0.000 0.208 190 L C 2.204 179.052 176.870 -0.037 0.000 1.077 190 L CA 1.306 56.120 54.840 -0.043 0.000 0.747 190 L CB -0.485 41.386 42.059 -0.314 0.000 0.896 190 L HN -0.111 nan 8.230 nan 0.000 0.432 191 V N -0.885 119.016 119.914 -0.022 0.000 2.287 191 V HA -0.299 3.834 4.120 0.022 0.000 0.248 191 V C 2.568 178.693 176.094 0.051 0.000 1.053 191 V CA 1.943 64.268 62.300 0.042 0.000 1.027 191 V CB -0.842 31.005 31.823 0.040 0.000 0.646 191 V HN 0.517 nan 8.190 nan 0.000 0.447 192 S N -0.129 115.580 115.700 0.014 0.000 2.356 192 S HA -0.227 4.256 4.470 0.022 0.000 0.223 192 S C 1.767 176.377 174.600 0.017 0.000 1.032 192 S CA 1.708 59.911 58.200 0.005 0.000 1.005 192 S CB -0.444 62.743 63.200 -0.022 0.000 0.867 192 S HN 0.608 nan 8.310 nan 0.000 0.449 193 D N 1.239 121.661 120.400 0.037 0.000 2.144 193 D HA 0.015 4.668 4.640 0.022 0.000 0.200 193 D C 1.877 178.197 176.300 0.034 0.000 0.978 193 D CA 0.645 54.674 54.000 0.049 0.000 0.833 193 D CB -0.305 40.564 40.800 0.116 0.000 0.961 193 D HN 0.282 nan 8.370 nan 0.000 0.470 194 L N 0.581 121.832 121.223 0.047 0.000 2.072 194 L HA -0.117 4.236 4.340 0.022 0.000 0.205 194 L C 2.008 178.889 176.870 0.018 0.000 1.079 194 L CA 0.731 55.616 54.840 0.076 0.000 0.752 194 L CB -0.239 41.948 42.059 0.214 0.000 0.906 194 L HN -0.030 nan 8.230 nan 0.000 0.436 195 N N 0.266 118.969 118.700 0.005 0.000 2.188 195 N HA -0.122 4.631 4.740 0.022 0.000 0.184 195 N C 1.816 177.294 175.510 -0.053 0.000 1.018 195 N CA 1.411 54.422 53.050 -0.065 0.000 0.858 195 N CB -0.231 38.233 38.487 -0.038 0.000 0.989 195 N HN 0.281 nan 8.380 nan 0.000 0.426 196 A N 0.271 123.076 122.820 -0.024 0.000 2.067 196 A HA 0.058 4.391 4.320 0.022 0.000 0.219 196 A C 2.258 179.828 177.584 -0.024 0.000 1.158 196 A CA 1.617 53.641 52.037 -0.022 0.000 0.661 196 A CB -0.828 18.166 19.000 -0.010 0.000 0.801 196 A HN 0.347 nan 8.150 nan 0.000 0.452 197 G N -1.606 107.180 108.800 -0.023 0.000 2.464 197 G HA2 0.123 4.096 3.960 0.022 0.000 0.217 197 G HA3 0.123 4.096 3.960 0.022 0.000 0.217 197 G C 0.179 175.057 174.900 -0.037 0.000 1.138 197 G CA 0.966 46.053 45.100 -0.022 0.000 0.793 197 G HN 0.455 nan 8.290 nan 0.000 0.539 198 D N -1.167 119.195 120.400 -0.062 0.000 2.738 198 D HA 0.137 4.790 4.640 0.022 0.000 0.218 198 D C 1.226 177.461 176.300 -0.107 0.000 1.345 198 D CA 0.027 53.980 54.000 -0.078 0.000 0.943 198 D CB 1.194 41.942 40.800 -0.087 0.000 1.514 198 D HN 0.026 nan 8.370 nan 0.000 0.585 199 S N 1.261 116.913 115.700 -0.081 0.000 2.474 199 S HA -0.144 4.339 4.470 0.022 0.000 0.235 199 S C 1.623 176.164 174.600 -0.100 0.000 0.997 199 S CA 1.509 59.661 58.200 -0.081 0.000 0.949 199 S CB -0.432 62.736 63.200 -0.054 0.000 0.766 199 S HN 0.540 nan 8.310 nan 0.000 0.517 200 T N -0.943 113.546 114.554 -0.107 0.000 3.113 200 T HA 0.233 4.596 4.350 0.022 0.000 0.256 200 T C 1.640 176.235 174.700 -0.175 0.000 1.131 200 T CA -0.114 61.921 62.100 -0.109 0.000 1.074 200 T CB -0.220 68.602 68.868 -0.076 0.000 0.944 200 T HN 0.373 nan 8.240 nan 0.000 0.516 201 R N 0.590 120.915 120.500 -0.292 0.000 2.066 201 R HA 0.032 4.385 4.340 0.022 0.000 0.232 201 R C 0.704 176.676 176.300 -0.547 0.000 1.131 201 R CA 0.907 56.648 56.100 -0.598 0.000 0.955 201 R CB -0.200 29.510 30.300 -0.983 0.000 0.851 201 R HN 0.254 nan 8.270 nan 0.000 0.432 202 Q N -0.799 118.795 119.800 -0.344 0.000 2.453 202 Q HA -0.208 4.145 4.340 0.022 0.000 0.294 202 Q C -1.222 174.757 176.000 -0.034 0.000 1.295 202 Q CA 0.975 56.691 55.803 -0.146 0.000 0.853 202 Q CB -2.093 26.600 28.738 -0.075 0.000 1.193 202 Q HN 0.310 nan 8.270 nan 0.000 0.461 203 Y N 0.345 120.641 120.300 -0.006 0.000 2.357 203 Y HA 0.407 4.970 4.550 0.023 0.000 0.340 203 Y C 1.199 177.099 175.900 -0.001 0.000 1.260 203 Y CA -0.250 57.848 58.100 -0.004 0.000 1.425 203 Y CB 0.599 39.053 38.460 -0.010 0.000 1.326 203 Y HN -0.008 nan 8.280 nan 0.000 0.580 204 K N 0.631 121.145 120.400 0.190 0.000 2.477 204 K HA 0.765 5.098 4.320 0.022 0.000 0.255 204 K C -1.180 175.464 176.600 0.073 0.000 0.952 204 K CA -1.017 55.332 56.287 0.102 0.000 0.826 204 K CB 1.809 34.356 32.500 0.079 0.000 1.331 204 K HN 0.752 nan 8.250 nan 0.000 0.437 205 A N 1.713 124.567 122.820 0.057 0.000 2.520 205 A HA 0.375 4.708 4.320 0.022 0.000 0.245 205 A C 0.439 178.054 177.584 0.051 0.000 1.072 205 A CA 0.649 52.715 52.037 0.049 0.000 0.761 205 A CB 0.173 19.202 19.000 0.048 0.000 1.004 205 A HN 0.852 nan 8.150 nan 0.000 0.499 206 G N 0.951 109.778 108.800 0.046 0.000 3.022 206 G HA2 0.482 4.455 3.960 0.022 0.000 0.157 206 G HA3 0.482 4.455 3.960 0.022 0.000 0.157 206 G C 0.110 175.045 174.900 0.059 0.000 1.468 206 G CA -0.053 45.072 45.100 0.043 0.000 1.058 206 G HN 0.755 nan 8.290 nan 0.000 0.581 207 S N -0.464 115.267 115.700 0.051 0.000 2.585 207 S HA 0.498 4.981 4.470 0.022 0.000 0.277 207 S C -0.274 174.371 174.600 0.075 0.000 1.241 207 S CA -0.225 58.016 58.200 0.069 0.000 1.041 207 S CB 1.200 64.431 63.200 0.051 0.000 0.987 207 S HN 0.313 nan 8.310 nan 0.000 0.512 208 I N 3.172 123.819 120.570 0.128 0.000 2.307 208 I HA 0.327 4.510 4.170 0.022 0.000 0.289 208 I C -0.797 175.416 176.117 0.159 0.000 1.021 208 I CA -0.314 61.081 61.300 0.159 0.000 1.224 208 I CB 0.617 38.787 38.000 0.282 0.000 1.376 208 I HN 0.430 nan 8.210 nan 0.000 0.470 209 I N 6.054 126.664 120.570 0.067 0.000 2.331 209 I HA 0.182 4.365 4.170 0.022 0.000 0.292 209 I C -0.402 175.716 176.117 0.002 0.000 0.998 209 I CA -0.149 61.161 61.300 0.016 0.000 1.267 209 I CB 0.947 38.927 38.000 -0.034 0.000 1.386 209 I HN 0.552 nan 8.210 nan 0.000 0.476 210 W N 7.076 128.131 121.300 -0.408 0.000 2.329 210 W HA 0.359 5.030 4.660 0.018 0.000 0.312 210 W C -0.882 175.389 176.519 -0.414 0.000 1.054 210 W CA -0.584 56.456 57.345 -0.507 0.000 1.245 210 W CB 1.462 30.305 29.460 -1.030 0.000 1.255 210 W HN 0.481 nan 8.180 nan 0.000 0.436 211 N N 4.605 123.125 118.700 -0.299 0.000 2.443 211 N HA 0.386 5.139 4.740 0.022 0.000 0.269 211 N C -1.164 174.248 175.510 -0.165 0.000 0.985 211 N CA -0.329 52.622 53.050 -0.164 0.000 0.921 211 N CB 2.393 40.784 38.487 -0.160 0.000 1.195 211 N HN 0.017 nan 8.380 nan 0.000 0.492 212 V N 0.561 120.468 119.914 -0.012 0.000 2.588 212 V HA 0.448 4.581 4.120 0.022 0.000 0.304 212 V C 1.438 177.551 176.094 0.032 0.000 1.042 212 V CA -0.772 61.542 62.300 0.023 0.000 0.877 212 V CB 1.690 33.616 31.823 0.170 0.000 0.996 212 V HN 0.760 nan 8.190 nan 0.000 0.425 213 G N 2.564 111.368 108.800 0.007 0.000 2.453 213 G HA2 -0.098 3.875 3.960 0.022 0.000 0.215 213 G HA3 -0.098 3.875 3.960 0.022 0.000 0.215 213 G C 0.712 175.633 174.900 0.035 0.000 1.201 213 G CA 1.181 46.285 45.100 0.005 0.000 0.784 213 G HN 0.748 nan 8.290 nan 0.000 0.545 214 S N -0.477 115.267 115.700 0.074 0.000 2.707 214 S HA 0.541 5.024 4.470 0.022 0.000 0.312 214 S C -1.277 173.431 174.600 0.180 0.000 1.116 214 S CA -0.780 57.499 58.200 0.132 0.000 1.078 214 S CB 1.149 64.439 63.200 0.150 0.000 0.997 214 S HN 0.237 nan 8.310 nan 0.000 0.477 215 L N 6.982 128.273 121.223 0.114 0.000 2.262 215 L HA 0.678 5.031 4.340 0.022 0.000 0.288 215 L C -0.706 176.163 176.870 -0.002 0.000 1.035 215 L CA 0.062 54.920 54.840 0.029 0.000 0.820 215 L CB 0.507 42.620 42.059 0.091 0.000 1.204 215 L HN 0.906 nan 8.230 nan 0.000 0.424 216 H N 2.754 121.840 119.070 0.026 0.000 2.821 216 H HA 0.819 5.388 4.556 0.021 0.000 0.373 216 H C -1.399 173.919 175.328 -0.017 0.000 1.165 216 H CA -1.312 54.716 56.048 -0.033 0.000 1.154 216 H CB 1.232 30.911 29.762 -0.139 0.000 1.765 216 H HN 0.211 nan 8.280 nan 0.000 0.549 217 V N 2.345 122.355 119.914 0.159 0.000 2.417 217 V HA 0.207 4.340 4.120 0.022 0.000 0.291 217 V C -0.669 175.557 176.094 0.220 0.000 1.024 217 V CA -0.815 61.618 62.300 0.222 0.000 0.861 217 V CB 0.465 32.460 31.823 0.287 0.000 0.985 217 V HN 0.678 nan 8.190 nan 0.000 0.436 218 Y N 2.131 122.530 120.300 0.165 0.000 2.326 218 Y HA 0.112 4.676 4.550 0.023 0.000 0.333 218 Y C 2.020 177.572 175.900 -0.579 0.000 1.240 218 Y CA 0.739 58.778 58.100 -0.101 0.000 1.365 218 Y CB 1.140 39.531 38.460 -0.115 0.000 1.289 218 Y HN 0.798 nan 8.280 nan 0.000 0.548 219 S N 1.665 116.883 115.700 -0.803 0.000 2.419 219 S HA -0.264 4.219 4.470 0.022 0.000 0.235 219 S C 1.719 175.763 174.600 -0.926 0.000 1.019 219 S CA 1.392 58.546 58.200 -1.743 0.000 0.982 219 S CB -0.513 62.100 63.200 -0.979 0.000 0.789 219 S HN 0.820 nan 8.310 nan 0.000 0.490 220 R N 0.316 120.500 120.500 -0.526 0.000 2.285 220 R HA 0.010 4.362 4.340 0.022 0.000 0.213 220 R C 0.989 177.114 176.300 -0.291 0.000 1.068 220 R CA 1.395 57.264 56.100 -0.386 0.000 1.004 220 R CB -0.611 29.433 30.300 -0.428 0.000 0.873 220 R HN 0.488 nan 8.270 nan 0.000 0.467 221 H N -0.973 118.026 119.070 -0.120 0.000 2.672 221 H HA 0.151 4.719 4.556 0.021 0.000 0.277 221 H C 0.707 175.947 175.328 -0.146 0.000 1.074 221 H CA -0.663 55.294 56.048 -0.152 0.000 1.173 221 H CB 0.225 29.883 29.762 -0.173 0.000 1.558 221 H HN 0.099 nan 8.280 nan 0.000 0.539 222 F N 1.214 121.139 119.950 -0.042 0.000 2.202 222 F HA -0.212 4.330 4.527 0.024 0.000 0.301 222 F C 2.285 177.976 175.800 -0.181 0.000 1.082 222 F CA 0.590 58.536 58.000 -0.090 0.000 1.313 222 F CB -1.104 37.889 39.000 -0.011 0.000 1.024 222 F HN 0.319 nan 8.300 nan 0.000 0.495 223 Y N -0.990 119.237 120.300 -0.122 0.000 2.274 223 Y HA -0.100 4.464 4.550 0.023 0.000 0.290 223 Y C 1.976 177.640 175.900 -0.393 0.000 1.145 223 Y CA 0.923 58.665 58.100 -0.597 0.000 1.203 223 Y CB -1.411 36.310 38.460 -1.231 0.000 0.984 223 Y HN 0.039 nan 8.280 nan 0.000 0.533 224 L N -0.111 120.517 121.223 -0.991 0.000 2.056 224 L HA -0.156 4.197 4.340 0.022 0.000 0.207 224 L C 2.505 179.103 176.870 -0.453 0.000 1.078 224 L CA 1.079 55.528 54.840 -0.651 0.000 0.749 224 L CB -0.599 41.068 42.059 -0.653 0.000 0.901 224 L HN 0.199 nan 8.230 nan 0.000 0.433 225 V N -0.155 119.407 119.914 -0.587 0.000 2.358 225 V HA -0.308 3.825 4.120 0.022 0.000 0.246 225 V C 2.158 178.224 176.094 -0.047 0.000 1.047 225 V CA 2.125 64.058 62.300 -0.611 0.000 1.035 225 V CB -0.536 31.008 31.823 -0.465 0.000 0.658 225 V HN 0.476 nan 8.190 nan 0.000 0.452 226 D N -0.782 119.633 120.400 0.025 0.000 2.117 226 D HA -0.243 4.410 4.640 0.022 0.000 0.197 226 D C 2.177 178.677 176.300 0.335 0.000 0.987 226 D CA 1.565 55.689 54.000 0.206 0.000 0.829 226 D CB -0.241 40.712 40.800 0.254 0.000 0.961 226 D HN 0.580 nan 8.370 nan 0.000 0.460 227 H N -1.519 117.704 119.070 0.255 0.000 2.357 227 H HA -0.138 4.431 4.556 0.022 0.000 0.301 227 H C 1.898 177.368 175.328 0.237 0.000 1.082 227 H CA 1.584 57.807 56.048 0.291 0.000 1.342 227 H CB -0.463 29.483 29.762 0.306 0.000 1.389 227 H HN 0.386 nan 8.280 nan 0.000 0.511 228 W N 1.356 122.710 121.300 0.090 0.000 2.363 228 W HA -0.204 4.465 4.660 0.014 0.000 0.296 228 W C 2.605 179.195 176.519 0.119 0.000 1.212 228 W CA 1.490 58.905 57.345 0.116 0.000 1.260 228 W CB -0.892 28.744 29.460 0.294 0.000 1.131 228 W HN 0.348 nan 8.180 nan 0.000 0.530 229 W N 1.601 122.879 121.300 -0.036 0.000 2.338 229 W HA -0.256 4.411 4.660 0.013 0.000 0.304 229 W C 1.726 178.057 176.519 -0.314 0.000 1.212 229 W CA 2.044 59.261 57.345 -0.213 0.000 1.264 229 W CB -0.221 29.238 29.460 -0.001 0.000 1.142 229 W HN -0.052 nan 8.180 nan 0.000 0.512 230 K N -1.143 119.166 120.400 -0.153 0.000 2.186 230 K HA -0.075 4.258 4.320 0.022 0.000 0.202 230 K C 1.885 178.275 176.600 -0.350 0.000 1.052 230 K CA 1.866 58.010 56.287 -0.237 0.000 0.965 230 K CB -0.161 32.288 32.500 -0.085 0.000 0.746 230 K HN 0.176 nan 8.250 nan 0.000 0.457 231 T N -4.981 109.315 114.554 -0.429 0.000 2.966 231 T HA 0.228 4.591 4.350 0.022 0.000 0.254 231 T C 1.405 175.884 174.700 -0.367 0.000 0.961 231 T CA 0.507 62.379 62.100 -0.379 0.000 0.915 231 T CB 0.962 69.568 68.868 -0.436 0.000 1.186 231 T HN 0.247 nan 8.240 nan 0.000 0.505 232 G N 1.484 109.953 108.800 -0.551 0.000 2.176 232 G HA2 -0.220 3.753 3.960 0.022 0.000 0.253 232 G HA3 -0.220 3.753 3.960 0.022 0.000 0.253 232 G C -0.239 174.664 174.900 0.005 0.000 0.979 232 G CA 0.129 44.902 45.100 -0.546 0.000 0.641 232 G HN 0.682 nan 8.290 nan 0.000 0.530 233 E N 0.890 121.155 120.200 0.110 0.000 2.289 233 E HA 0.420 4.783 4.350 0.022 0.000 0.278 233 E C 1.525 178.508 176.600 0.639 0.000 1.032 233 E CA 0.315 56.931 56.400 0.360 0.000 0.854 233 E CB 0.669 30.578 29.700 0.348 0.000 1.046 233 E HN 0.350 nan 8.360 nan 0.000 0.409 234 T N -0.220 114.709 114.554 0.625 0.000 3.129 234 T HA -0.016 4.347 4.350 0.022 0.000 0.251 234 T C 0.104 175.149 174.700 0.574 0.000 1.117 234 T CA 0.196 62.687 62.100 0.651 0.000 1.034 234 T CB -0.113 69.101 68.868 0.577 0.000 0.968 234 T HN 0.471 nan 8.240 nan 0.000 0.526 235 H N -0.182 119.104 119.070 0.360 0.000 3.029 235 H HA 0.591 5.159 4.556 0.021 0.000 0.358 235 H C -1.704 173.738 175.328 0.190 0.000 1.129 235 H CA -1.524 54.657 56.048 0.222 0.000 1.230 235 H CB 0.994 30.832 29.762 0.127 0.000 1.827 235 H HN 0.165 nan 8.280 nan 0.000 0.530 236 I N 1.362 121.568 120.570 -0.606 0.000 3.002 236 I HA 0.440 4.623 4.170 0.022 0.000 0.310 236 I C 0.159 175.936 176.117 -0.568 0.000 1.087 236 I CA -1.136 59.842 61.300 -0.538 0.000 1.017 236 I CB 1.808 39.580 38.000 -0.379 0.000 1.226 236 I HN 0.546 nan 8.210 nan 0.000 0.443 237 S N 1.736 117.299 115.700 -0.228 0.000 2.562 237 S HA 0.187 4.670 4.470 0.022 0.000 0.281 237 S C 1.055 175.661 174.600 0.010 0.000 1.333 237 S CA -0.255 57.934 58.200 -0.018 0.000 1.052 237 S CB 0.493 63.709 63.200 0.025 0.000 0.884 237 S HN 0.668 nan 8.310 nan 0.000 0.506 238 K N 3.401 123.788 120.400 -0.021 0.000 2.152 238 K HA -0.133 4.200 4.320 0.022 0.000 0.206 238 K C 1.822 178.349 176.600 -0.122 0.000 1.048 238 K CA 1.428 57.552 56.287 -0.272 0.000 0.933 238 K CB -0.118 32.203 32.500 -0.299 0.000 0.721 238 K HN 0.616 nan 8.250 nan 0.000 0.447 239 K N 0.794 121.167 120.400 -0.044 0.000 2.103 239 K HA -0.092 4.241 4.320 0.022 0.000 0.204 239 K C 1.425 178.022 176.600 -0.005 0.000 1.052 239 K CA 1.377 57.652 56.287 -0.020 0.000 0.945 239 K CB 0.020 32.516 32.500 -0.007 0.000 0.722 239 K HN 0.068 nan 8.250 nan 0.000 0.443 240 D N -0.183 120.218 120.400 0.003 0.000 2.234 240 D HA -0.085 4.568 4.640 0.022 0.000 0.205 240 D C 0.604 176.907 176.300 0.005 0.000 0.962 240 D CA 0.458 54.457 54.000 -0.001 0.000 0.855 240 D CB -0.104 40.688 40.800 -0.013 0.000 0.951 240 D HN 0.082 nan 8.370 nan 0.000 0.500 241 Y N 0.000 120.242 120.300 -0.097 0.000 2.660 241 Y HA 0.000 4.563 4.550 0.021 0.000 0.201 241 Y CA 0.000 58.063 58.100 -0.062 0.000 1.940 241 Y CB 0.000 38.444 38.460 -0.027 0.000 1.050 241 Y HN 0.000 nan 8.280 nan 0.000 0.758