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 2zup_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQYEDGKQYT TLEKPVAGAP QVLEFFSFFC PHAYQFEEVL HISDNVKKKL DATA SEQUENCE PEGVKMTKYH VNFMGGDLGK DLTQAWAVAM ALGVEDKVTV PLFEGVQKTQ DATA SEQUENCE TIRSASDIRD VFINAGIKGE EYDAAWNSFV VKSLVAQQEK AAADVQLRGV DATA SEQUENCE PAMFVNGKYQ LNPQGMDTSN MDVFVQQYAD TVKYLSEK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.607 177.584 0.038 0.000 1.274 1 A CA 0.000 52.066 52.037 0.048 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 Q N -0.485 119.346 119.800 0.052 0.000 3.484 2 Q HA 0.531 4.873 4.340 0.002 0.000 0.255 2 Q C -1.950 174.028 176.000 -0.037 0.000 0.909 2 Q CA -0.010 55.787 55.803 -0.011 0.000 0.774 2 Q CB 1.119 29.828 28.738 -0.049 0.000 1.431 2 Q HN 0.388 nan 8.270 nan 0.000 0.423 3 Y N 1.156 121.408 120.300 -0.080 0.000 2.265 3 Y HA 0.132 4.683 4.550 0.002 0.000 0.325 3 Y C -1.161 174.756 175.900 0.028 0.000 1.190 3 Y CA -0.719 57.303 58.100 -0.129 0.000 1.224 3 Y CB 1.285 39.527 38.460 -0.364 0.000 1.200 3 Y HN 0.233 nan 8.280 nan 0.000 0.421 4 E N 2.871 123.106 120.200 0.058 0.000 2.171 4 E HA 0.207 4.559 4.350 0.002 0.000 0.271 4 E C -0.866 175.469 176.600 -0.442 0.000 0.916 4 E CA -0.856 55.505 56.400 -0.065 0.000 0.774 4 E CB 2.400 32.025 29.700 -0.126 0.000 1.128 4 E HN 0.548 nan 8.360 nan 0.000 0.403 5 D N 1.091 121.213 120.400 -0.464 0.000 2.378 5 D HA 0.026 4.667 4.640 0.002 0.000 0.238 5 D C 1.280 177.298 176.300 -0.470 0.000 1.180 5 D CA 1.609 55.147 54.000 -0.771 0.000 0.895 5 D CB 0.781 41.492 40.800 -0.149 0.000 1.192 5 D HN 0.690 nan 8.370 nan 0.000 0.438 6 G N 2.445 111.009 108.800 -0.393 0.000 2.343 6 G HA2 -0.396 3.565 3.960 0.002 0.000 0.264 6 G HA3 -0.396 3.565 3.960 0.002 0.000 0.264 6 G C 1.165 175.931 174.900 -0.224 0.000 0.989 6 G CA 1.622 46.590 45.100 -0.220 0.000 0.627 6 G HN 0.611 nan 8.290 nan 0.000 0.549 7 K N -0.132 120.082 120.400 -0.310 0.000 2.315 7 K HA 0.305 4.626 4.320 0.002 0.000 0.215 7 K C 2.466 178.938 176.600 -0.214 0.000 1.047 7 K CA 1.599 57.746 56.287 -0.233 0.000 1.020 7 K CB -0.406 31.961 32.500 -0.221 0.000 1.211 7 K HN 0.300 nan 8.250 nan 0.000 0.462 8 Q N -0.988 118.676 119.800 -0.226 0.000 2.331 8 Q HA 0.121 4.462 4.340 0.002 0.000 0.203 8 Q C -0.340 175.653 176.000 -0.012 0.000 0.944 8 Q CA 0.741 56.475 55.803 -0.115 0.000 0.892 8 Q CB 0.075 28.738 28.738 -0.126 0.000 0.983 8 Q HN 0.468 nan 8.270 nan 0.000 0.482 9 Y N -3.366 116.909 120.300 -0.041 0.000 2.677 9 Y HA 0.781 5.332 4.550 0.002 0.000 0.334 9 Y C -0.727 175.184 175.900 0.019 0.000 1.154 9 Y CA -1.479 56.610 58.100 -0.017 0.000 1.070 9 Y CB 1.308 39.763 38.460 -0.009 0.000 1.294 9 Y HN -0.241 nan 8.280 nan 0.000 0.475 10 T N 0.488 115.169 114.554 0.212 0.000 2.928 10 T HA 0.494 4.846 4.350 0.002 0.000 0.296 10 T C -1.013 173.938 174.700 0.419 0.000 1.000 10 T CA -0.458 61.737 62.100 0.159 0.000 0.989 10 T CB 0.987 69.882 68.868 0.046 0.000 1.005 10 T HN 0.873 nan 8.240 nan 0.000 0.442 11 T N 5.099 119.938 114.554 0.475 0.000 2.913 11 T HA 0.427 4.778 4.350 0.002 0.000 0.297 11 T C 0.447 175.282 174.700 0.225 0.000 1.029 11 T CA -0.499 61.880 62.100 0.465 0.000 1.104 11 T CB 0.357 69.514 68.868 0.481 0.000 0.964 11 T HN 0.552 nan 8.240 nan 0.000 0.532 12 L N 2.584 123.889 121.223 0.136 0.000 2.380 12 L HA 0.223 4.564 4.340 0.002 0.000 0.273 12 L C 1.950 178.847 176.870 0.045 0.000 1.138 12 L CA -0.282 54.604 54.840 0.077 0.000 0.832 12 L CB 0.582 42.660 42.059 0.032 0.000 1.124 12 L HN 0.820 nan 8.230 nan 0.000 0.454 13 E N 3.356 123.578 120.200 0.037 0.000 2.001 13 E HA -0.103 4.249 4.350 0.002 0.000 0.193 13 E C 0.090 176.692 176.600 0.003 0.000 0.994 13 E CA 1.069 57.483 56.400 0.022 0.000 0.815 13 E CB 0.264 29.974 29.700 0.017 0.000 0.770 13 E HN 0.483 nan 8.360 nan 0.000 0.453 14 K N 2.417 122.812 120.400 -0.008 0.000 2.250 14 K HA 0.282 4.603 4.320 0.002 0.000 0.285 14 K C -2.322 174.257 176.600 -0.036 0.000 1.097 14 K CA -1.561 54.714 56.287 -0.020 0.000 0.913 14 K CB 1.384 33.871 32.500 -0.022 0.000 1.179 14 K HN 0.158 nan 8.250 nan 0.000 0.462 15 P HA 0.250 nan 4.420 nan 0.000 0.283 15 P C -1.047 176.216 177.300 -0.061 0.000 1.278 15 P CA -0.851 62.210 63.100 -0.064 0.000 0.834 15 P CB 1.044 32.695 31.700 -0.081 0.000 1.150 16 V N -2.740 117.132 119.914 -0.070 0.000 2.577 16 V HA 0.833 4.955 4.120 0.002 0.000 0.303 16 V C -0.137 175.931 176.094 -0.043 0.000 1.042 16 V CA -1.350 60.917 62.300 -0.055 0.000 0.872 16 V CB 0.928 32.711 31.823 -0.066 0.000 0.998 16 V HN 0.712 nan 8.190 nan 0.000 0.423 17 A N 3.230 126.033 122.820 -0.028 0.000 2.346 17 A HA 0.669 4.990 4.320 0.002 0.000 0.252 17 A C 1.593 179.174 177.584 -0.006 0.000 1.089 17 A CA 0.386 52.413 52.037 -0.017 0.000 0.797 17 A CB -0.130 18.863 19.000 -0.012 0.000 1.047 17 A HN 2.771 nan 8.150 nan 0.000 0.494 18 G N -0.979 107.821 108.800 0.000 0.000 2.212 18 G HA2 0.099 4.060 3.960 0.002 0.000 0.267 18 G HA3 0.099 4.060 3.960 0.002 0.000 0.267 18 G C 0.592 175.503 174.900 0.019 0.000 1.002 18 G CA 0.865 45.973 45.100 0.013 0.000 0.729 18 G HN 2.095 nan 8.290 nan 0.000 0.517 19 A N 0.206 123.030 122.820 0.007 0.000 2.388 19 A HA 0.686 5.007 4.320 0.002 0.000 0.257 19 A C -0.825 176.770 177.584 0.018 0.000 1.095 19 A CA -0.761 51.280 52.037 0.007 0.000 0.791 19 A CB 0.308 19.299 19.000 -0.016 0.000 1.029 19 A HN 0.230 nan 8.150 nan 0.000 0.489 20 P HA 0.008 nan 4.420 nan 0.000 0.270 20 P C 0.692 178.018 177.300 0.044 0.000 1.221 20 P CA -0.045 63.072 63.100 0.029 0.000 0.788 20 P CB 0.416 32.110 31.700 -0.009 0.000 0.904 21 Q N -0.423 119.410 119.800 0.055 0.000 2.083 21 Q HA 0.047 4.389 4.340 0.002 0.000 0.198 21 Q C 0.247 176.302 176.000 0.092 0.000 0.969 21 Q CA 1.154 56.995 55.803 0.064 0.000 0.838 21 Q CB 0.139 28.911 28.738 0.057 0.000 0.900 21 Q HN 0.223 nan 8.270 nan 0.000 0.436 22 V N 0.518 120.494 119.914 0.103 0.000 2.777 22 V HA 0.274 4.396 4.120 0.002 0.000 0.306 22 V C -1.286 174.896 176.094 0.147 0.000 1.112 22 V CA -0.428 61.956 62.300 0.141 0.000 0.917 22 V CB 2.150 34.055 31.823 0.137 0.000 1.018 22 V HN 0.215 nan 8.190 nan 0.000 0.426 23 L N 4.993 126.346 121.223 0.217 0.000 3.186 23 L HA 0.447 4.788 4.340 0.002 0.000 0.317 23 L C 0.616 177.722 176.870 0.392 0.000 1.296 23 L CA -0.195 54.769 54.840 0.207 0.000 0.870 23 L CB 0.672 42.851 42.059 0.200 0.000 1.302 23 L HN 0.955 nan 8.230 nan 0.000 0.590 24 E N 0.938 121.334 120.200 0.327 0.000 3.056 24 E HA -0.128 4.224 4.350 0.002 0.000 0.264 24 E C -0.964 175.950 176.600 0.524 0.000 0.899 24 E CA 0.625 57.243 56.400 0.364 0.000 0.966 24 E CB 0.360 30.205 29.700 0.241 0.000 0.913 24 E HN 0.284 nan 8.360 nan 0.000 0.522 25 F N 4.032 124.124 119.950 0.236 0.000 2.410 25 F HA 0.639 5.167 4.527 0.002 0.000 0.324 25 F C 0.094 176.070 175.800 0.293 0.000 1.093 25 F CA -0.754 57.405 58.000 0.264 0.000 1.028 25 F CB 0.969 40.104 39.000 0.225 0.000 1.309 25 F HN 0.554 nan 8.300 nan 0.000 0.499 26 F N -0.839 119.150 119.950 0.064 0.000 2.822 26 F HA 0.425 4.953 4.527 0.002 0.000 0.323 26 F C -1.441 174.182 175.800 -0.295 0.000 1.133 26 F CA -1.145 56.806 58.000 -0.082 0.000 0.941 26 F CB 0.342 39.276 39.000 -0.110 0.000 1.263 26 F HN 0.333 nan 8.300 nan 0.000 0.451 27 S N 0.927 116.318 115.700 -0.515 0.000 2.689 27 S HA 0.750 5.221 4.470 0.002 0.000 0.306 27 S C -0.980 173.387 174.600 -0.387 0.000 1.104 27 S CA -0.532 57.249 58.200 -0.699 0.000 0.973 27 S CB 0.908 63.909 63.200 -0.332 0.000 1.121 27 S HN 0.545 nan 8.310 nan 0.000 0.523 28 F N 2.883 122.840 119.950 0.012 0.000 2.871 28 F HA 0.482 5.010 4.527 0.002 0.000 0.317 28 F C -0.004 175.737 175.800 -0.099 0.000 1.193 28 F CA -0.027 57.911 58.000 -0.104 0.000 1.311 28 F CB -0.377 38.436 39.000 -0.312 0.000 1.380 28 F HN 0.507 nan 8.300 nan 0.000 0.557 29 F N -2.233 117.874 119.950 0.262 0.000 2.841 29 F HA 0.156 4.684 4.527 0.002 0.000 0.410 29 F C 0.575 176.482 175.800 0.178 0.000 0.898 29 F CA -0.869 57.243 58.000 0.186 0.000 0.967 29 F CB -0.134 38.917 39.000 0.085 0.000 1.227 29 F HN -0.121 nan 8.300 nan 0.000 0.570 30 C N 4.094 123.627 119.300 0.388 0.000 2.464 30 C HA 0.283 4.744 4.460 0.002 0.000 0.370 30 C C -0.978 174.157 174.990 0.241 0.000 1.267 30 C CA -1.250 57.959 59.018 0.319 0.000 1.781 30 C CB 0.459 28.413 27.740 0.356 0.000 2.431 30 C HN 0.118 nan 8.230 nan 0.000 0.556 31 P HA -0.091 nan 4.420 nan 0.000 0.226 31 P C 0.339 177.590 177.300 -0.081 0.000 1.146 31 P CA 1.541 64.581 63.100 -0.099 0.000 0.773 31 P CB -0.007 31.516 31.700 -0.294 0.000 0.772 32 H N -1.219 117.985 119.070 0.223 0.000 2.370 32 H HA 0.200 4.758 4.556 0.003 0.000 0.304 32 H C 2.124 177.611 175.328 0.266 0.000 1.055 32 H CA 0.867 57.044 56.048 0.216 0.000 1.373 32 H CB -0.783 29.081 29.762 0.170 0.000 1.423 32 H HN -0.036 nan 8.280 nan 0.000 0.533 33 A N 1.102 124.163 122.820 0.401 0.000 1.903 33 A HA -0.316 4.006 4.320 0.002 0.000 0.219 33 A C 2.115 179.883 177.584 0.307 0.000 1.191 33 A CA 2.070 54.353 52.037 0.409 0.000 0.638 33 A CB -1.194 18.102 19.000 0.494 0.000 0.823 33 A HN 0.560 nan 8.150 nan 0.000 0.451 34 Y N 0.516 120.889 120.300 0.122 0.000 2.081 34 Y HA -0.302 4.250 4.550 0.003 0.000 0.280 34 Y C 2.616 178.392 175.900 -0.206 0.000 1.163 34 Y CA 2.504 60.427 58.100 -0.296 0.000 1.135 34 Y CB -0.328 38.077 38.460 -0.092 0.000 0.970 34 Y HN 0.346 nan 8.280 nan 0.000 0.498 35 Q N -0.704 119.272 119.800 0.293 0.000 2.135 35 Q HA -0.208 4.134 4.340 0.002 0.000 0.204 35 Q C 2.264 178.307 176.000 0.072 0.000 0.981 35 Q CA 1.740 57.666 55.803 0.204 0.000 0.856 35 Q CB -1.028 27.850 28.738 0.234 0.000 0.902 35 Q HN 0.590 nan 8.270 nan 0.000 0.425 36 F N 1.550 121.489 119.950 -0.018 0.000 2.039 36 F HA -0.215 4.314 4.527 0.002 0.000 0.294 36 F C 2.426 178.122 175.800 -0.173 0.000 1.130 36 F CA 1.957 59.921 58.000 -0.059 0.000 1.189 36 F CB 0.078 39.085 39.000 0.011 0.000 0.983 36 F HN 0.044 nan 8.300 nan 0.000 0.471 37 E N 0.025 120.197 120.200 -0.047 0.000 2.075 37 E HA -0.082 4.269 4.350 0.002 0.000 0.190 37 E C 2.025 178.441 176.600 -0.306 0.000 0.969 37 E CA 1.162 57.462 56.400 -0.166 0.000 0.815 37 E CB -0.359 29.331 29.700 -0.016 0.000 0.776 37 E HN 0.195 nan 8.360 nan 0.000 0.457 38 E N -0.233 119.541 120.200 -0.709 0.000 2.208 38 E HA -0.022 4.330 4.350 0.002 0.000 0.193 38 E C 1.950 178.220 176.600 -0.550 0.000 0.988 38 E CA 0.697 56.627 56.400 -0.783 0.000 0.828 38 E CB 0.170 28.767 29.700 -1.838 0.000 0.763 38 E HN 0.190 nan 8.360 nan 0.000 0.478 39 V N -0.340 119.263 119.914 -0.517 0.000 2.795 39 V HA -0.023 4.098 4.120 0.002 0.000 0.243 39 V C 1.734 177.443 176.094 -0.641 0.000 1.069 39 V CA 0.634 62.699 62.300 -0.391 0.000 1.089 39 V CB 0.109 31.879 31.823 -0.088 0.000 0.756 39 V HN 0.098 nan 8.190 nan 0.000 0.471 40 L N -0.873 119.988 121.223 -0.602 0.000 2.664 40 L HA 0.368 4.709 4.340 0.002 0.000 0.233 40 L C 0.857 177.416 176.870 -0.518 0.000 1.113 40 L CA 0.348 54.871 54.840 -0.528 0.000 0.896 40 L CB -0.365 41.464 42.059 -0.385 0.000 1.163 40 L HN 0.411 nan 8.230 nan 0.000 0.497 41 H N -1.405 117.501 119.070 -0.275 0.000 2.636 41 H HA -0.230 4.327 4.556 0.002 0.000 0.312 41 H C 1.698 176.854 175.328 -0.287 0.000 1.106 41 H CA 0.970 56.876 56.048 -0.237 0.000 1.139 41 H CB -2.066 27.602 29.762 -0.158 0.000 1.423 41 H HN 0.324 nan 8.280 nan 0.000 0.407 42 I N 0.228 120.539 120.570 -0.432 0.000 2.248 42 I HA -0.329 3.843 4.170 0.002 0.000 0.248 42 I C 2.209 178.141 176.117 -0.308 0.000 1.107 42 I CA 1.625 62.591 61.300 -0.556 0.000 1.373 42 I CB -0.247 37.005 38.000 -1.246 0.000 1.055 42 I HN 0.254 nan 8.210 nan 0.000 0.418 43 S N 0.890 116.471 115.700 -0.198 0.000 2.380 43 S HA -0.278 4.194 4.470 0.002 0.000 0.229 43 S C 1.627 176.210 174.600 -0.027 0.000 1.050 43 S CA 2.026 60.201 58.200 -0.042 0.000 1.100 43 S CB -0.623 62.581 63.200 0.007 0.000 0.984 43 S HN 0.492 nan 8.310 nan 0.000 0.434 44 D N 1.405 121.789 120.400 -0.027 0.000 2.123 44 D HA -0.068 4.573 4.640 0.002 0.000 0.196 44 D C 1.766 178.052 176.300 -0.023 0.000 0.992 44 D CA 0.784 54.774 54.000 -0.017 0.000 0.833 44 D CB -0.664 40.122 40.800 -0.023 0.000 0.954 44 D HN 0.325 nan 8.370 nan 0.000 0.455 45 N N 0.401 119.072 118.700 -0.049 0.000 2.142 45 N HA -0.090 4.652 4.740 0.002 0.000 0.186 45 N C 2.034 177.528 175.510 -0.027 0.000 1.023 45 N CA 0.533 53.554 53.050 -0.049 0.000 0.852 45 N CB -0.069 38.363 38.487 -0.092 0.000 0.998 45 N HN 0.088 nan 8.380 nan 0.000 0.424 46 V N 2.190 122.087 119.914 -0.028 0.000 2.295 46 V HA -0.245 3.877 4.120 0.002 0.000 0.246 46 V C 2.246 178.361 176.094 0.035 0.000 1.049 46 V CA 1.548 63.864 62.300 0.027 0.000 1.024 46 V CB -0.450 31.408 31.823 0.057 0.000 0.648 46 V HN 0.291 nan 8.190 nan 0.000 0.447 47 K N 0.190 120.606 120.400 0.027 0.000 2.032 47 K HA -0.308 4.013 4.320 0.002 0.000 0.218 47 K C 2.208 178.821 176.600 0.022 0.000 1.054 47 K CA 2.197 58.501 56.287 0.029 0.000 0.941 47 K CB -0.375 32.139 32.500 0.022 0.000 0.720 47 K HN 0.408 nan 8.250 nan 0.000 0.449 48 K N 1.050 121.457 120.400 0.012 0.000 1.987 48 K HA -0.206 4.116 4.320 0.002 0.000 0.216 48 K C 2.131 178.740 176.600 0.016 0.000 1.051 48 K CA 1.845 58.138 56.287 0.009 0.000 0.942 48 K CB -0.141 32.360 32.500 0.002 0.000 0.722 48 K HN -0.069 nan 8.250 nan 0.000 0.444 49 K N 0.938 121.350 120.400 0.020 0.000 2.152 49 K HA -0.007 4.315 4.320 0.002 0.000 0.206 49 K C 0.351 176.969 176.600 0.031 0.000 1.048 49 K CA 0.479 56.782 56.287 0.027 0.000 0.933 49 K CB -0.391 32.130 32.500 0.036 0.000 0.721 49 K HN 0.069 nan 8.250 nan 0.000 0.447 50 L N 1.760 123.004 121.223 0.035 0.000 2.685 50 L HA -0.142 4.199 4.340 0.002 0.000 0.305 50 L C -1.771 175.115 176.870 0.027 0.000 1.258 50 L CA -0.827 54.035 54.840 0.037 0.000 0.876 50 L CB -0.083 41.999 42.059 0.039 0.000 1.124 50 L HN 0.103 nan 8.230 nan 0.000 0.507 51 P HA -0.038 nan 4.420 nan 0.000 0.291 51 P C -0.686 176.623 177.300 0.014 0.000 1.287 51 P CA -0.360 62.748 63.100 0.013 0.000 0.767 51 P CB 0.317 32.020 31.700 0.006 0.000 1.290 52 E N 0.204 120.410 120.200 0.009 0.000 2.188 52 E HA 0.242 4.593 4.350 0.002 0.000 0.243 52 E C 0.824 177.432 176.600 0.014 0.000 1.269 52 E CA 0.984 57.389 56.400 0.009 0.000 0.979 52 E CB -1.820 27.883 29.700 0.005 0.000 1.076 52 E HN 0.637 nan 8.360 nan 0.000 0.452 53 G N 2.353 111.163 108.800 0.016 0.000 2.369 53 G HA2 -0.256 3.705 3.960 0.002 0.000 0.286 53 G HA3 -0.256 3.705 3.960 0.002 0.000 0.286 53 G C 0.059 174.974 174.900 0.025 0.000 0.938 53 G CA 0.165 45.277 45.100 0.020 0.000 1.271 53 G HN 0.367 nan 8.290 nan 0.000 0.488 54 V N 2.634 122.566 119.914 0.030 0.000 2.472 54 V HA 0.309 4.430 4.120 0.002 0.000 0.290 54 V C 0.900 177.023 176.094 0.048 0.000 1.037 54 V CA -1.236 61.086 62.300 0.036 0.000 0.908 54 V CB 1.757 33.601 31.823 0.035 0.000 0.985 54 V HN 0.503 nan 8.190 nan 0.000 0.454 55 K N 5.046 125.476 120.400 0.051 0.000 2.178 55 K HA -0.044 4.277 4.320 0.002 0.000 0.256 55 K C -0.194 176.451 176.600 0.076 0.000 1.258 55 K CA 0.248 56.572 56.287 0.063 0.000 1.273 55 K CB -0.196 32.342 32.500 0.062 0.000 0.834 55 K HN 0.392 nan 8.250 nan 0.000 0.447 56 M N 3.756 123.404 119.600 0.081 0.000 2.664 56 M HA 0.072 4.553 4.480 0.002 0.000 0.332 56 M C -0.513 175.859 176.300 0.121 0.000 1.354 56 M CA -0.065 55.292 55.300 0.096 0.000 1.399 56 M CB -0.369 32.281 32.600 0.083 0.000 1.224 56 M HN 0.377 nan 8.290 nan 0.000 0.479 57 T N 2.770 117.403 114.554 0.130 0.000 2.862 57 T HA 0.562 4.913 4.350 0.002 0.000 0.276 57 T C -0.215 174.610 174.700 0.208 0.000 0.974 57 T CA -0.795 61.411 62.100 0.176 0.000 0.966 57 T CB 1.747 70.689 68.868 0.124 0.000 1.072 57 T HN 0.545 nan 8.240 nan 0.000 0.538 58 K N 0.923 121.529 120.400 0.343 0.000 2.610 58 K HA 0.290 4.611 4.320 0.002 0.000 0.274 58 K C -2.147 174.838 176.600 0.640 0.000 1.049 58 K CA -0.562 55.944 56.287 0.366 0.000 0.945 58 K CB 0.827 33.500 32.500 0.289 0.000 1.313 58 K HN 0.472 nan 8.250 nan 0.000 0.463 59 Y N 1.790 122.115 120.300 0.042 0.000 2.496 59 Y HA 0.382 4.933 4.550 0.002 0.000 0.331 59 Y C 0.456 176.196 175.900 -0.266 0.000 1.140 59 Y CA -1.050 56.960 58.100 -0.151 0.000 1.166 59 Y CB 1.151 39.217 38.460 -0.657 0.000 1.249 59 Y HN 0.511 nan 8.280 nan 0.000 0.479 60 H N 1.354 120.175 119.070 -0.416 0.000 2.525 60 H HA 0.689 5.246 4.556 0.002 0.000 0.340 60 H C -1.274 173.770 175.328 -0.473 0.000 1.168 60 H CA -0.761 54.797 56.048 -0.816 0.000 1.247 60 H CB 1.877 31.051 29.762 -0.980 0.000 1.568 60 H HN 0.474 nan 8.280 nan 0.000 0.536 61 V N 1.666 120.871 119.914 -1.182 0.000 2.628 61 V HA 0.265 4.386 4.120 0.002 0.000 0.306 61 V C 0.365 175.983 176.094 -0.794 0.000 1.045 61 V CA -1.046 60.827 62.300 -0.711 0.000 0.905 61 V CB 1.788 33.285 31.823 -0.543 0.000 0.997 61 V HN 0.732 nan 8.190 nan 0.000 0.436 62 N N 1.676 120.130 118.700 -0.410 0.000 2.333 62 N HA 0.011 4.752 4.740 0.002 0.000 0.178 62 N C 1.493 176.840 175.510 -0.271 0.000 1.018 62 N CA 1.537 54.439 53.050 -0.248 0.000 0.882 62 N CB -0.334 38.116 38.487 -0.062 0.000 0.984 62 N HN 0.905 nan 8.380 nan 0.000 0.434 63 F N 0.682 120.582 119.950 -0.084 0.000 2.043 63 F HA -0.030 4.498 4.527 0.002 0.000 0.297 63 F C 1.192 176.911 175.800 -0.134 0.000 1.121 63 F CA 0.472 58.422 58.000 -0.083 0.000 1.199 63 F CB -1.186 37.778 39.000 -0.061 0.000 0.968 63 F HN -0.167 nan 8.300 nan 0.000 0.478 64 M N 1.147 120.551 119.600 -0.326 0.000 2.248 64 M HA 0.209 4.690 4.480 0.002 0.000 0.345 64 M C 1.362 177.261 176.300 -0.669 0.000 1.243 64 M CA 1.164 56.242 55.300 -0.370 0.000 1.090 64 M CB 0.346 32.729 32.600 -0.362 0.000 1.683 64 M HN 0.721 nan 8.290 nan 0.000 0.450 65 G N 2.323 110.560 108.800 -0.939 0.000 2.162 65 G HA2 -0.235 3.727 3.960 0.002 0.000 0.260 65 G HA3 -0.235 3.727 3.960 0.002 0.000 0.260 65 G C 0.704 175.453 174.900 -0.252 0.000 0.976 65 G CA 0.516 45.053 45.100 -0.939 0.000 0.655 65 G HN 1.315 nan 8.290 nan 0.000 0.533 66 G N 0.548 109.239 108.800 -0.182 0.000 2.669 66 G HA2 -0.507 3.455 3.960 0.002 0.000 0.365 66 G HA3 -0.507 3.455 3.960 0.002 0.000 0.365 66 G C 1.110 176.006 174.900 -0.006 0.000 1.119 66 G CA 1.445 46.509 45.100 -0.060 0.000 0.908 66 G HN 0.646 nan 8.290 nan 0.000 0.615 67 D N 0.163 120.576 120.400 0.021 0.000 2.219 67 D HA 0.025 4.666 4.640 0.002 0.000 0.205 67 D C 2.479 178.833 176.300 0.089 0.000 0.970 67 D CA 0.752 54.783 54.000 0.052 0.000 0.851 67 D CB 0.087 40.917 40.800 0.049 0.000 0.943 67 D HN 0.235 nan 8.370 nan 0.000 0.488 68 L N 0.733 122.026 121.223 0.116 0.000 2.034 68 L HA -0.039 4.303 4.340 0.002 0.000 0.203 68 L C 2.493 179.493 176.870 0.218 0.000 1.074 68 L CA 1.425 56.375 54.840 0.184 0.000 0.748 68 L CB -0.871 41.340 42.059 0.254 0.000 0.905 68 L HN 0.011 nan 8.230 nan 0.000 0.439 69 G N 0.441 109.391 108.800 0.250 0.000 2.624 69 G HA2 -0.382 3.579 3.960 0.002 0.000 0.221 69 G HA3 -0.382 3.579 3.960 0.002 0.000 0.221 69 G C 1.520 176.532 174.900 0.187 0.000 1.169 69 G CA 1.377 46.642 45.100 0.276 0.000 0.771 69 G HN 0.386 nan 8.290 nan 0.000 0.598 70 K N 0.508 120.970 120.400 0.104 0.000 2.097 70 K HA -0.191 4.130 4.320 0.002 0.000 0.214 70 K C 2.117 178.762 176.600 0.076 0.000 1.052 70 K CA 1.968 58.297 56.287 0.070 0.000 0.932 70 K CB -0.214 32.321 32.500 0.058 0.000 0.716 70 K HN 0.444 nan 8.250 nan 0.000 0.455 71 D N 0.378 120.861 120.400 0.138 0.000 2.216 71 D HA -0.056 4.586 4.640 0.002 0.000 0.208 71 D C 2.078 178.483 176.300 0.175 0.000 0.960 71 D CA 0.524 54.644 54.000 0.200 0.000 0.861 71 D CB -0.209 40.805 40.800 0.357 0.000 0.985 71 D HN 0.107 nan 8.370 nan 0.000 0.493 72 L N 1.155 122.479 121.223 0.168 0.000 2.079 72 L HA -0.188 4.154 4.340 0.002 0.000 0.210 72 L C 2.510 179.371 176.870 -0.014 0.000 1.081 72 L CA 1.236 56.131 54.840 0.092 0.000 0.752 72 L CB -0.391 41.726 42.059 0.095 0.000 0.896 72 L HN 0.018 nan 8.230 nan 0.000 0.433 73 T N -1.337 113.244 114.554 0.046 0.000 2.569 73 T HA -0.330 4.022 4.350 0.002 0.000 0.263 73 T C 1.733 176.433 174.700 0.000 0.000 1.074 73 T CA 1.747 63.905 62.100 0.097 0.000 1.176 73 T CB -0.233 68.723 68.868 0.146 0.000 0.863 73 T HN 0.335 nan 8.240 nan 0.000 0.410 74 Q N 0.418 120.111 119.800 -0.178 0.000 2.133 74 Q HA -0.216 4.125 4.340 0.002 0.000 0.208 74 Q C 2.371 177.990 176.000 -0.635 0.000 0.991 74 Q CA 1.838 57.318 55.803 -0.538 0.000 0.867 74 Q CB -0.419 27.770 28.738 -0.915 0.000 0.911 74 Q HN 0.551 nan 8.270 nan 0.000 0.417 75 A N 0.842 123.456 122.820 -0.344 0.000 1.859 75 A HA -0.259 4.063 4.320 0.002 0.000 0.218 75 A C 1.853 179.498 177.584 0.100 0.000 1.209 75 A CA 1.625 53.666 52.037 0.007 0.000 0.639 75 A CB -1.735 17.486 19.000 0.369 0.000 0.835 75 A HN 0.847 nan 8.150 nan 0.000 0.450 76 W N 0.711 122.046 121.300 0.059 0.000 2.338 76 W HA -0.196 4.465 4.660 0.002 0.000 0.304 76 W C 2.391 178.917 176.519 0.011 0.000 1.212 76 W CA 2.270 59.693 57.345 0.130 0.000 1.264 76 W CB -0.493 29.036 29.460 0.116 0.000 1.142 76 W HN 0.478 nan 8.180 nan 0.000 0.512 77 A N 0.679 123.533 122.820 0.057 0.000 1.903 77 A HA -0.266 4.056 4.320 0.002 0.000 0.219 77 A C 2.184 179.649 177.584 -0.199 0.000 1.191 77 A CA 2.841 54.812 52.037 -0.111 0.000 0.638 77 A CB -1.289 17.593 19.000 -0.197 0.000 0.823 77 A HN 0.153 nan 8.150 nan 0.000 0.451 78 V N -0.317 119.459 119.914 -0.230 0.000 2.214 78 V HA -0.284 3.838 4.120 0.002 0.000 0.245 78 V C 3.037 179.051 176.094 -0.133 0.000 1.047 78 V CA 2.228 64.410 62.300 -0.195 0.000 0.998 78 V CB -1.329 30.328 31.823 -0.276 0.000 0.633 78 V HN 0.679 nan 8.190 nan 0.000 0.446 79 A N -1.089 121.693 122.820 -0.062 0.000 2.159 79 A HA -0.303 4.018 4.320 0.002 0.000 0.222 79 A C 2.128 179.510 177.584 -0.336 0.000 1.163 79 A CA 2.546 54.547 52.037 -0.059 0.000 0.664 79 A CB -0.545 18.432 19.000 -0.039 0.000 0.803 79 A HN 0.607 nan 8.150 nan 0.000 0.470 80 M N -1.741 117.612 119.600 -0.412 0.000 2.429 80 M HA 0.075 4.557 4.480 0.002 0.000 0.265 80 M C 2.551 178.756 176.300 -0.157 0.000 1.120 80 M CA 0.956 56.064 55.300 -0.320 0.000 1.173 80 M CB -0.269 32.164 32.600 -0.278 0.000 1.343 80 M HN 0.389 nan 8.290 nan 0.000 0.464 81 A N 1.267 124.004 122.820 -0.137 0.000 1.940 81 A HA -0.107 4.214 4.320 0.002 0.000 0.219 81 A C 2.046 179.598 177.584 -0.052 0.000 1.176 81 A CA 1.348 53.335 52.037 -0.084 0.000 0.631 81 A CB -0.879 18.066 19.000 -0.091 0.000 0.814 81 A HN 0.400 nan 8.150 nan 0.000 0.446 82 L N -1.183 120.013 121.223 -0.044 0.000 1.925 82 L HA 0.182 4.523 4.340 0.002 0.000 0.214 82 L C 1.407 178.266 176.870 -0.019 0.000 1.091 82 L CA 0.911 55.743 54.840 -0.013 0.000 0.768 82 L CB -0.982 41.092 42.059 0.024 0.000 0.887 82 L HN 0.458 nan 8.230 nan 0.000 0.433 83 G N -1.712 107.071 108.800 -0.027 0.000 2.731 83 G HA2 0.453 4.414 3.960 0.002 0.000 0.298 83 G HA3 0.453 4.414 3.960 0.002 0.000 0.298 83 G C 0.254 175.130 174.900 -0.040 0.000 1.424 83 G CA -0.066 45.008 45.100 -0.044 0.000 1.029 83 G HN 0.038 nan 8.290 nan 0.000 0.518 84 V N 0.819 120.725 119.914 -0.014 0.000 2.261 84 V HA -0.072 4.049 4.120 0.002 0.000 0.246 84 V C 1.766 177.812 176.094 -0.080 0.000 1.047 84 V CA 2.442 64.723 62.300 -0.030 0.000 1.015 84 V CB -1.476 30.341 31.823 -0.011 0.000 0.642 84 V HN 0.945 nan 8.190 nan 0.000 0.446 85 E N -0.013 120.092 120.200 -0.159 0.000 3.472 85 E HA -0.470 3.881 4.350 0.002 0.000 0.466 85 E C 1.234 177.807 176.600 -0.044 0.000 1.624 85 E CA 2.255 58.519 56.400 -0.228 0.000 1.184 85 E CB -1.530 28.037 29.700 -0.221 0.000 1.266 85 E HN 0.712 nan 8.360 nan 0.000 0.416 86 D N 0.556 120.958 120.400 0.004 0.000 3.111 86 D HA -0.281 4.360 4.640 0.002 0.000 0.190 86 D C 1.552 177.855 176.300 0.006 0.000 1.141 86 D CA 2.463 56.478 54.000 0.025 0.000 0.888 86 D CB -0.207 40.594 40.800 0.001 0.000 0.905 86 D HN 0.276 nan 8.370 nan 0.000 0.497 87 K N -0.324 120.055 120.400 -0.036 0.000 2.296 87 K HA 0.012 4.333 4.320 0.002 0.000 0.200 87 K C 1.847 178.372 176.600 -0.125 0.000 1.048 87 K CA 1.093 57.340 56.287 -0.067 0.000 0.966 87 K CB 0.435 32.891 32.500 -0.073 0.000 0.754 87 K HN 0.317 nan 8.250 nan 0.000 0.466 88 V N -3.546 116.275 119.914 -0.155 0.000 3.635 88 V HA 0.062 4.183 4.120 0.002 0.000 0.266 88 V C 1.793 177.847 176.094 -0.067 0.000 1.316 88 V CA 0.179 62.297 62.300 -0.304 0.000 1.060 88 V CB 0.155 31.541 31.823 -0.728 0.000 0.820 88 V HN -0.020 nan 8.190 nan 0.000 0.447 89 T N 2.089 116.748 114.554 0.176 0.000 2.502 89 T HA -0.218 4.133 4.350 0.002 0.000 0.258 89 T C 1.972 176.865 174.700 0.321 0.000 1.146 89 T CA 2.764 65.112 62.100 0.414 0.000 1.208 89 T CB -0.435 68.680 68.868 0.411 0.000 0.864 89 T HN 0.299 nan 8.240 nan 0.000 0.402 90 V N 3.448 123.511 119.914 0.247 0.000 2.277 90 V HA -0.189 3.932 4.120 0.002 0.000 0.253 90 V C -0.293 175.904 176.094 0.172 0.000 1.067 90 V CA 2.313 64.745 62.300 0.218 0.000 1.047 90 V CB -1.744 30.135 31.823 0.093 0.000 0.649 90 V HN 0.541 nan 8.190 nan 0.000 0.447 91 P HA -0.086 nan 4.420 nan 0.000 0.220 91 P C 1.864 179.141 177.300 -0.039 0.000 1.152 91 P CA 1.331 64.430 63.100 -0.001 0.000 0.812 91 P CB 0.053 31.706 31.700 -0.079 0.000 0.792 92 L N -2.399 118.735 121.223 -0.149 0.000 2.131 92 L HA -0.060 4.281 4.340 0.002 0.000 0.206 92 L C 2.635 179.315 176.870 -0.316 0.000 1.087 92 L CA 0.942 55.541 54.840 -0.402 0.000 0.767 92 L CB -0.839 40.716 42.059 -0.840 0.000 0.917 92 L HN -0.181 nan 8.230 nan 0.000 0.441 93 F N 0.923 120.885 119.950 0.019 0.000 2.026 93 F HA -0.245 4.283 4.527 0.002 0.000 0.296 93 F C 2.718 178.649 175.800 0.218 0.000 1.133 93 F CA 1.523 59.724 58.000 0.335 0.000 1.188 93 F CB -0.527 38.682 39.000 0.347 0.000 0.968 93 F HN 0.037 nan 8.300 nan 0.000 0.476 94 E N 0.242 120.687 120.200 0.410 0.000 2.130 94 E HA -0.169 4.183 4.350 0.002 0.000 0.196 94 E C 2.235 178.918 176.600 0.138 0.000 0.998 94 E CA 1.091 57.653 56.400 0.271 0.000 0.806 94 E CB -1.128 28.683 29.700 0.184 0.000 0.738 94 E HN 0.476 nan 8.360 nan 0.000 0.459 95 G N 1.196 110.034 108.800 0.064 0.000 2.630 95 G HA2 -0.132 3.829 3.960 0.002 0.000 0.195 95 G HA3 -0.132 3.829 3.960 0.002 0.000 0.195 95 G C 1.669 176.559 174.900 -0.018 0.000 1.493 95 G CA 1.317 46.414 45.100 -0.005 0.000 0.890 95 G HN 0.130 nan 8.290 nan 0.000 0.475 96 V N 0.611 120.469 119.914 -0.093 0.000 2.240 96 V HA -0.398 3.723 4.120 0.002 0.000 0.257 96 V C 2.852 178.875 176.094 -0.117 0.000 1.067 96 V CA 2.814 65.010 62.300 -0.173 0.000 1.067 96 V CB -1.093 30.503 31.823 -0.378 0.000 0.683 96 V HN 0.535 nan 8.190 nan 0.000 0.461 97 Q N -0.933 118.852 119.800 -0.024 0.000 1.965 97 Q HA -0.196 4.145 4.340 0.002 0.000 0.200 97 Q C 2.508 178.519 176.000 0.019 0.000 0.981 97 Q CA 1.754 57.584 55.803 0.045 0.000 0.834 97 Q CB -0.181 28.714 28.738 0.261 0.000 0.900 97 Q HN 0.550 nan 8.270 nan 0.000 0.426 98 K N -0.567 119.856 120.400 0.038 0.000 2.186 98 K HA -0.059 4.262 4.320 0.002 0.000 0.202 98 K C 1.869 178.458 176.600 -0.019 0.000 1.052 98 K CA 1.528 57.788 56.287 -0.046 0.000 0.965 98 K CB 0.269 32.743 32.500 -0.043 0.000 0.746 98 K HN 0.305 nan 8.250 nan 0.000 0.457 99 T N -3.434 111.125 114.554 0.009 0.000 2.959 99 T HA 0.065 4.416 4.350 0.002 0.000 0.254 99 T C 0.050 174.754 174.700 0.007 0.000 1.003 99 T CA -0.213 61.891 62.100 0.007 0.000 0.950 99 T CB 0.325 69.201 68.868 0.014 0.000 1.090 99 T HN 0.156 nan 8.240 nan 0.000 0.503 100 Q N 1.405 121.209 119.800 0.005 0.000 2.470 100 Q HA -0.137 4.205 4.340 0.002 0.000 0.294 100 Q C 0.644 176.650 176.000 0.010 0.000 1.356 100 Q CA 0.975 56.784 55.803 0.010 0.000 0.805 100 Q CB -2.576 26.176 28.738 0.023 0.000 1.157 100 Q HN 0.815 nan 8.270 nan 0.000 0.431 101 T N -3.781 110.773 114.554 0.001 0.000 3.054 101 T HA 0.417 4.769 4.350 0.002 0.000 0.255 101 T C 0.545 175.243 174.700 -0.004 0.000 1.035 101 T CA -0.249 61.851 62.100 0.000 0.000 0.941 101 T CB 0.421 69.288 68.868 -0.002 0.000 1.026 101 T HN 0.342 nan 8.240 nan 0.000 0.533 102 I N 1.657 122.221 120.570 -0.009 0.000 2.339 102 I HA 0.476 4.648 4.170 0.002 0.000 0.290 102 I C 1.072 177.201 176.117 0.019 0.000 0.994 102 I CA -0.872 60.423 61.300 -0.009 0.000 1.191 102 I CB 1.941 39.916 38.000 -0.041 0.000 1.343 102 I HN 0.006 nan 8.210 nan 0.000 0.458 103 R N 2.726 123.242 120.500 0.027 0.000 2.191 103 R HA 0.183 4.524 4.340 0.002 0.000 0.196 103 R C 0.583 176.917 176.300 0.057 0.000 0.991 103 R CA 0.420 56.546 56.100 0.043 0.000 1.075 103 R CB 0.707 31.026 30.300 0.030 0.000 1.040 103 R HN 0.819 nan 8.270 nan 0.000 0.526 104 S N -2.273 113.457 115.700 0.050 0.000 2.715 104 S HA 0.296 4.768 4.470 0.002 0.000 0.284 104 S C 0.584 175.221 174.600 0.061 0.000 1.216 104 S CA -0.145 58.096 58.200 0.068 0.000 0.970 104 S CB 0.038 63.275 63.200 0.062 0.000 1.273 104 S HN 0.020 nan 8.310 nan 0.000 0.509 105 A N 1.276 124.134 122.820 0.063 0.000 1.969 105 A HA -0.153 4.168 4.320 0.002 0.000 0.223 105 A C 2.370 179.944 177.584 -0.017 0.000 1.218 105 A CA 3.256 55.311 52.037 0.032 0.000 0.667 105 A CB -1.724 17.224 19.000 -0.087 0.000 0.826 105 A HN 1.202 nan 8.150 nan 0.000 0.472 106 S N -1.165 114.513 115.700 -0.038 0.000 2.425 106 S HA -0.049 4.422 4.470 0.002 0.000 0.225 106 S C 1.469 176.047 174.600 -0.037 0.000 1.024 106 S CA 1.080 59.246 58.200 -0.056 0.000 0.951 106 S CB -0.430 62.734 63.200 -0.059 0.000 0.796 106 S HN 0.648 nan 8.310 nan 0.000 0.498 107 D N 1.679 122.073 120.400 -0.010 0.000 2.117 107 D HA -0.074 4.568 4.640 0.002 0.000 0.197 107 D C 1.702 178.001 176.300 -0.001 0.000 0.987 107 D CA 1.276 55.271 54.000 -0.008 0.000 0.829 107 D CB -0.213 40.589 40.800 0.003 0.000 0.961 107 D HN 0.435 nan 8.370 nan 0.000 0.460 108 I N 0.216 120.810 120.570 0.040 0.000 2.113 108 I HA -0.231 3.940 4.170 0.002 0.000 0.238 108 I C 2.534 178.708 176.117 0.095 0.000 1.070 108 I CA 0.868 62.239 61.300 0.119 0.000 1.332 108 I CB -0.367 37.767 38.000 0.224 0.000 1.044 108 I HN -0.091 nan 8.210 nan 0.000 0.402 109 R N 1.158 121.620 120.500 -0.063 0.000 2.162 109 R HA -0.276 4.065 4.340 0.002 0.000 0.245 109 R C 2.063 178.177 176.300 -0.311 0.000 1.129 109 R CA 2.570 58.409 56.100 -0.434 0.000 0.940 109 R CB -0.473 29.707 30.300 -0.200 0.000 0.875 109 R HN 0.407 nan 8.270 nan 0.000 0.437 110 D N -0.402 119.916 120.400 -0.136 0.000 2.106 110 D HA -0.156 4.485 4.640 0.002 0.000 0.191 110 D C 1.835 178.090 176.300 -0.075 0.000 0.997 110 D CA 1.636 55.581 54.000 -0.092 0.000 0.834 110 D CB -0.185 40.580 40.800 -0.059 0.000 0.956 110 D HN 0.148 nan 8.370 nan 0.000 0.448 111 V N 0.677 120.558 119.914 -0.055 0.000 3.026 111 V HA -0.191 3.930 4.120 0.002 0.000 0.265 111 V C 1.876 177.864 176.094 -0.177 0.000 1.121 111 V CA 0.999 63.241 62.300 -0.098 0.000 1.142 111 V CB -0.557 31.199 31.823 -0.112 0.000 0.730 111 V HN 0.051 nan 8.190 nan 0.000 0.503 112 F N -0.648 119.155 119.950 -0.246 0.000 2.148 112 F HA 0.063 4.591 4.527 0.002 0.000 0.285 112 F C 2.027 177.716 175.800 -0.185 0.000 1.092 112 F CA 1.062 58.919 58.000 -0.239 0.000 1.218 112 F CB -0.587 38.135 39.000 -0.463 0.000 1.059 112 F HN 0.002 nan 8.300 nan 0.000 0.490 113 I N 1.112 121.664 120.570 -0.029 0.000 2.093 113 I HA -0.460 3.711 4.170 0.002 0.000 0.239 113 I C 1.968 178.067 176.117 -0.031 0.000 1.026 113 I CA 2.051 63.330 61.300 -0.036 0.000 1.295 113 I CB -0.944 37.016 38.000 -0.066 0.000 1.007 113 I HN 0.218 nan 8.210 nan 0.000 0.401 114 N N -0.145 118.526 118.700 -0.049 0.000 2.430 114 N HA -0.124 4.617 4.740 0.002 0.000 0.186 114 N C 1.327 176.804 175.510 -0.055 0.000 1.032 114 N CA 0.999 54.019 53.050 -0.049 0.000 0.893 114 N CB -0.169 38.286 38.487 -0.053 0.000 0.957 114 N HN 0.447 nan 8.380 nan 0.000 0.442 115 A N 0.045 122.820 122.820 -0.075 0.000 2.387 115 A HA 0.456 4.777 4.320 0.002 0.000 0.234 115 A C 1.314 178.867 177.584 -0.052 0.000 1.253 115 A CA 0.409 52.394 52.037 -0.087 0.000 0.894 115 A CB 0.247 19.147 19.000 -0.166 0.000 0.963 115 A HN 0.272 nan 8.150 nan 0.000 0.508 116 G N -0.890 107.896 108.800 -0.023 0.000 2.143 116 G HA2 -0.137 3.824 3.960 0.002 0.000 0.175 116 G HA3 -0.137 3.824 3.960 0.002 0.000 0.175 116 G C -0.264 174.654 174.900 0.031 0.000 1.004 116 G CA -0.042 45.058 45.100 -0.001 0.000 0.671 116 G HN 0.294 nan 8.290 nan 0.000 0.512 117 I N 1.530 122.134 120.570 0.057 0.000 2.331 117 I HA 0.329 4.500 4.170 0.002 0.000 0.292 117 I C 0.618 176.790 176.117 0.093 0.000 0.998 117 I CA -0.930 60.445 61.300 0.125 0.000 1.267 117 I CB 1.397 39.568 38.000 0.285 0.000 1.386 117 I HN -0.088 nan 8.210 nan 0.000 0.476 118 K N 6.264 126.720 120.400 0.094 0.000 2.021 118 K HA 0.153 4.474 4.320 0.002 0.000 0.238 118 K C 1.347 177.990 176.600 0.071 0.000 1.149 118 K CA 0.585 56.911 56.287 0.065 0.000 1.105 118 K CB -0.644 31.889 32.500 0.054 0.000 1.246 118 K HN 0.990 nan 8.250 nan 0.000 0.307 119 G N 3.499 112.327 108.800 0.046 0.000 3.776 119 G HA2 -0.407 3.554 3.960 0.002 0.000 0.306 119 G HA3 -0.407 3.554 3.960 0.002 0.000 0.306 119 G C 0.681 175.620 174.900 0.064 0.000 2.000 119 G CA 1.333 46.451 45.100 0.031 0.000 2.201 119 G HN 0.665 nan 8.290 nan 0.000 0.893 120 E N 0.687 120.933 120.200 0.076 0.000 2.945 120 E HA 0.183 4.534 4.350 0.002 0.000 0.196 120 E C 1.269 177.914 176.600 0.075 0.000 0.965 120 E CA 0.908 57.359 56.400 0.085 0.000 1.270 120 E CB -0.334 29.386 29.700 0.033 0.000 1.045 120 E HN 0.672 nan 8.360 nan 0.000 0.474 121 E N 0.346 120.600 120.200 0.090 0.000 2.158 121 E HA -0.160 4.192 4.350 0.002 0.000 0.191 121 E C 1.470 178.132 176.600 0.103 0.000 0.982 121 E CA 0.575 57.021 56.400 0.077 0.000 0.823 121 E CB -0.187 29.555 29.700 0.070 0.000 0.766 121 E HN 0.301 nan 8.360 nan 0.000 0.468 122 Y N 2.093 122.395 120.300 0.004 0.000 2.081 122 Y HA -0.248 4.303 4.550 0.002 0.000 0.280 122 Y C 1.410 177.317 175.900 0.011 0.000 1.163 122 Y CA 2.565 60.651 58.100 -0.023 0.000 1.135 122 Y CB -0.336 38.086 38.460 -0.064 0.000 0.970 122 Y HN 0.058 nan 8.280 nan 0.000 0.498 123 D N 0.169 120.569 120.400 -0.000 0.000 2.310 123 D HA -0.059 4.582 4.640 0.002 0.000 0.212 123 D C 2.086 178.373 176.300 -0.022 0.000 0.965 123 D CA 1.089 55.028 54.000 -0.103 0.000 0.879 123 D CB -0.247 40.513 40.800 -0.067 0.000 0.921 123 D HN 0.517 nan 8.370 nan 0.000 0.510 124 A N 0.447 123.270 122.820 0.004 0.000 1.968 124 A HA 0.158 4.480 4.320 0.002 0.000 0.217 124 A C 2.168 179.760 177.584 0.013 0.000 1.169 124 A CA 1.537 53.582 52.037 0.014 0.000 0.638 124 A CB -0.372 18.638 19.000 0.018 0.000 0.812 124 A HN 0.245 nan 8.150 nan 0.000 0.446 125 A N -1.611 121.205 122.820 -0.007 0.000 1.887 125 A HA 0.012 4.333 4.320 0.002 0.000 0.212 125 A C 1.939 179.506 177.584 -0.028 0.000 1.198 125 A CA 0.889 52.911 52.037 -0.025 0.000 0.628 125 A CB -0.949 18.019 19.000 -0.052 0.000 0.847 125 A HN 0.757 nan 8.150 nan 0.000 0.449 126 W N 1.888 123.005 121.300 -0.305 0.000 2.256 126 W HA -0.248 4.414 4.660 0.002 0.000 0.311 126 W C 0.664 177.076 176.519 -0.177 0.000 1.258 126 W CA 2.323 59.467 57.345 -0.335 0.000 1.269 126 W CB -0.376 28.781 29.460 -0.505 0.000 1.134 126 W HN 0.466 nan 8.180 nan 0.000 0.518 127 N N 0.124 118.938 118.700 0.190 0.000 2.205 127 N HA -0.038 4.703 4.740 0.002 0.000 0.201 127 N C 0.287 175.885 175.510 0.148 0.000 1.128 127 N CA 0.553 53.698 53.050 0.160 0.000 0.867 127 N CB 0.356 38.957 38.487 0.190 0.000 0.996 127 N HN -0.077 nan 8.380 nan 0.000 0.503 128 S N 0.279 116.047 115.700 0.113 0.000 2.562 128 S HA 0.129 4.600 4.470 0.002 0.000 0.281 128 S C 1.114 175.870 174.600 0.259 0.000 1.333 128 S CA -0.511 57.792 58.200 0.173 0.000 1.052 128 S CB 0.357 63.595 63.200 0.063 0.000 0.884 128 S HN -0.022 nan 8.310 nan 0.000 0.506 129 F N 1.916 121.840 119.950 -0.043 0.000 2.120 129 F HA -0.123 4.406 4.527 0.002 0.000 0.300 129 F C 2.617 178.382 175.800 -0.059 0.000 1.095 129 F CA 0.303 58.275 58.000 -0.046 0.000 1.249 129 F CB -1.713 37.268 39.000 -0.031 0.000 0.995 129 F HN 0.445 nan 8.300 nan 0.000 0.480 130 V N -0.421 119.581 119.914 0.147 0.000 2.265 130 V HA -0.375 3.746 4.120 0.002 0.000 0.259 130 V C 2.297 178.378 176.094 -0.021 0.000 1.084 130 V CA 2.197 64.520 62.300 0.039 0.000 1.076 130 V CB -1.066 30.764 31.823 0.011 0.000 0.680 130 V HN 0.256 nan 8.190 nan 0.000 0.452 131 V N -1.728 118.153 119.914 -0.055 0.000 3.307 131 V HA -0.032 4.090 4.120 0.002 0.000 0.253 131 V C 2.189 178.176 176.094 -0.177 0.000 1.149 131 V CA 1.015 63.230 62.300 -0.142 0.000 1.112 131 V CB -0.011 31.685 31.823 -0.213 0.000 0.777 131 V HN 0.505 nan 8.190 nan 0.000 0.464 132 K N 0.304 120.613 120.400 -0.152 0.000 1.969 132 K HA -0.218 4.103 4.320 0.002 0.000 0.216 132 K C 2.436 178.954 176.600 -0.136 0.000 1.048 132 K CA 1.933 58.115 56.287 -0.174 0.000 0.948 132 K CB -0.608 31.761 32.500 -0.219 0.000 0.726 132 K HN 0.391 nan 8.250 nan 0.000 0.442 133 S N 0.919 116.561 115.700 -0.097 0.000 2.381 133 S HA -0.229 4.242 4.470 0.002 0.000 0.230 133 S C 1.988 176.541 174.600 -0.078 0.000 1.052 133 S CA 1.534 59.695 58.200 -0.065 0.000 1.068 133 S CB -0.339 62.847 63.200 -0.023 0.000 0.918 133 S HN 0.185 nan 8.310 nan 0.000 0.448 134 L N 1.028 122.194 121.223 -0.096 0.000 1.955 134 L HA -0.064 4.277 4.340 0.002 0.000 0.213 134 L C 2.660 179.430 176.870 -0.166 0.000 1.072 134 L CA 1.842 56.604 54.840 -0.130 0.000 0.755 134 L CB -1.244 40.733 42.059 -0.137 0.000 0.888 134 L HN 0.248 nan 8.230 nan 0.000 0.432 135 V N -0.281 119.534 119.914 -0.166 0.000 2.220 135 V HA -0.449 3.673 4.120 0.002 0.000 0.250 135 V C 2.645 178.667 176.094 -0.121 0.000 1.053 135 V CA 2.338 64.545 62.300 -0.154 0.000 1.019 135 V CB -1.000 30.720 31.823 -0.172 0.000 0.646 135 V HN 0.611 nan 8.190 nan 0.000 0.455 136 A N -1.356 121.405 122.820 -0.099 0.000 1.971 136 A HA -0.340 3.981 4.320 0.002 0.000 0.222 136 A C 2.154 179.716 177.584 -0.036 0.000 1.182 136 A CA 2.412 54.411 52.037 -0.062 0.000 0.649 136 A CB -0.590 18.373 19.000 -0.062 0.000 0.818 136 A HN 0.700 nan 8.150 nan 0.000 0.458 137 Q N -0.559 119.213 119.800 -0.047 0.000 2.282 137 Q HA 0.015 4.356 4.340 0.002 0.000 0.205 137 Q C 0.755 176.758 176.000 0.006 0.000 0.915 137 Q CA 0.536 56.341 55.803 0.003 0.000 0.949 137 Q CB 0.021 28.770 28.738 0.017 0.000 1.035 137 Q HN 0.898 nan 8.270 nan 0.000 0.484 138 Q N -1.516 118.226 119.800 -0.097 0.000 2.189 138 Q HA 0.130 4.471 4.340 0.002 0.000 0.223 138 Q C 0.735 176.761 176.000 0.044 0.000 0.828 138 Q CA -0.134 55.607 55.803 -0.103 0.000 0.967 138 Q CB 0.684 29.157 28.738 -0.442 0.000 1.139 138 Q HN 0.307 nan 8.270 nan 0.000 0.497 139 E N 1.913 122.134 120.200 0.035 0.000 2.023 139 E HA -0.061 4.290 4.350 0.002 0.000 0.195 139 E C 1.444 178.112 176.600 0.114 0.000 0.964 139 E CA 0.060 56.502 56.400 0.071 0.000 0.845 139 E CB -0.103 29.613 29.700 0.028 0.000 0.813 139 E HN 0.008 nan 8.360 nan 0.000 0.476 140 K N 1.110 121.556 120.400 0.077 0.000 2.097 140 K HA -0.341 3.980 4.320 0.002 0.000 0.223 140 K C 2.163 178.837 176.600 0.123 0.000 1.049 140 K CA 2.121 58.455 56.287 0.078 0.000 0.956 140 K CB -0.556 31.979 32.500 0.058 0.000 0.746 140 K HN 0.208 nan 8.250 nan 0.000 0.461 141 A N 0.402 123.342 122.820 0.200 0.000 1.927 141 A HA -0.206 4.115 4.320 0.002 0.000 0.220 141 A C 2.368 180.150 177.584 0.330 0.000 1.185 141 A CA 2.877 55.080 52.037 0.276 0.000 0.639 141 A CB -0.747 18.536 19.000 0.472 0.000 0.820 141 A HN 0.614 nan 8.150 nan 0.000 0.451 142 A N -0.483 122.606 122.820 0.448 0.000 1.854 142 A HA 0.274 4.596 4.320 0.002 0.000 0.214 142 A C 2.511 180.128 177.584 0.054 0.000 1.192 142 A CA 1.840 54.111 52.037 0.390 0.000 0.611 142 A CB -1.146 18.234 19.000 0.634 0.000 0.832 142 A HN 1.214 nan 8.150 nan 0.000 0.442 143 A N -0.137 122.732 122.820 0.081 0.000 2.084 143 A HA -0.201 4.120 4.320 0.002 0.000 0.221 143 A C 1.654 179.221 177.584 -0.029 0.000 1.161 143 A CA 2.054 54.102 52.037 0.018 0.000 0.653 143 A CB -0.529 18.490 19.000 0.032 0.000 0.802 143 A HN 0.505 nan 8.150 nan 0.000 0.457 144 D N -0.339 120.040 120.400 -0.035 0.000 2.107 144 D HA -0.073 4.569 4.640 0.002 0.000 0.204 144 D C 1.874 178.076 176.300 -0.162 0.000 0.978 144 D CA 1.921 55.876 54.000 -0.074 0.000 0.852 144 D CB -0.740 40.032 40.800 -0.046 0.000 1.008 144 D HN 0.404 nan 8.370 nan 0.000 0.458 145 V N -0.147 119.580 119.914 -0.311 0.000 3.488 145 V HA -0.020 4.101 4.120 0.002 0.000 0.286 145 V C -0.059 175.812 176.094 -0.373 0.000 1.206 145 V CA 0.062 62.045 62.300 -0.528 0.000 1.238 145 V CB -1.836 29.142 31.823 -1.409 0.000 1.004 145 V HN 0.219 nan 8.190 nan 0.000 0.445 146 Q N -0.411 119.267 119.800 -0.202 0.000 2.368 146 Q HA -0.210 4.131 4.340 0.002 0.000 0.354 146 Q C -0.398 175.532 176.000 -0.117 0.000 1.260 146 Q CA 0.670 56.402 55.803 -0.118 0.000 1.081 146 Q CB -0.748 27.946 28.738 -0.073 0.000 1.196 146 Q HN 0.756 nan 8.270 nan 0.000 0.299 147 L N 1.182 122.330 121.223 -0.125 0.000 2.375 147 L HA 0.358 4.699 4.340 0.002 0.000 0.268 147 L C 1.064 177.880 176.870 -0.090 0.000 1.058 147 L CA 0.049 54.818 54.840 -0.118 0.000 0.803 147 L CB 1.156 43.106 42.059 -0.182 0.000 1.212 147 L HN 0.423 nan 8.230 nan 0.000 0.451 148 R N 1.514 121.952 120.500 -0.103 0.000 3.059 148 R HA 0.381 4.723 4.340 0.002 0.000 0.161 148 R C 0.050 176.183 176.300 -0.280 0.000 0.758 148 R CA 0.042 56.026 56.100 -0.193 0.000 1.064 148 R CB 0.247 30.466 30.300 -0.136 0.000 1.538 148 R HN 0.696 nan 8.270 nan 0.000 0.574 149 G N 1.133 109.865 108.800 -0.114 0.000 2.537 149 G HA2 0.576 4.538 3.960 0.002 0.000 0.308 149 G HA3 0.576 4.538 3.960 0.002 0.000 0.308 149 G C -1.078 173.889 174.900 0.111 0.000 1.237 149 G CA -0.430 44.646 45.100 -0.040 0.000 0.968 149 G HN 0.054 nan 8.290 nan 0.000 0.481 150 V N -1.818 118.216 119.914 0.200 0.000 2.851 150 V HA 0.753 4.874 4.120 0.002 0.000 0.307 150 V C -2.843 173.337 176.094 0.143 0.000 1.129 150 V CA -2.180 60.245 62.300 0.208 0.000 0.932 150 V CB 1.698 33.706 31.823 0.308 0.000 1.024 150 V HN 0.607 nan 8.190 nan 0.000 0.426 151 P HA 0.689 nan 4.420 nan 0.000 0.270 151 P C -0.229 176.997 177.300 -0.123 0.000 1.223 151 P CA 0.284 63.298 63.100 -0.144 0.000 0.785 151 P CB 0.992 32.254 31.700 -0.730 0.000 0.923 152 A N 1.366 124.149 122.820 -0.062 0.000 2.535 152 A HA 0.942 5.264 4.320 0.002 0.000 0.296 152 A C -1.310 176.187 177.584 -0.147 0.000 1.248 152 A CA -0.532 51.430 52.037 -0.125 0.000 0.686 152 A CB 1.429 20.419 19.000 -0.017 0.000 1.315 152 A HN 0.553 nan 8.150 nan 0.000 0.460 153 M N -0.681 118.556 119.600 -0.605 0.000 2.751 153 M HA 0.537 5.018 4.480 0.002 0.000 0.276 153 M C -2.503 173.300 176.300 -0.829 0.000 1.002 153 M CA -0.089 55.013 55.300 -0.329 0.000 0.828 153 M CB 1.331 33.935 32.600 0.006 0.000 1.752 153 M HN 0.647 nan 8.290 nan 0.000 0.556 154 F N 3.193 123.220 119.950 0.129 0.000 2.730 154 F HA 0.462 4.991 4.527 0.002 0.000 0.335 154 F C -0.517 175.344 175.800 0.103 0.000 1.212 154 F CA -0.899 57.159 58.000 0.096 0.000 1.016 154 F CB 1.463 40.480 39.000 0.027 0.000 1.290 154 F HN 0.134 nan 8.300 nan 0.000 0.495 155 V N 4.594 124.667 119.914 0.265 0.000 2.446 155 V HA 0.062 4.184 4.120 0.002 0.000 0.276 155 V C 0.901 177.079 176.094 0.140 0.000 1.030 155 V CA -0.090 62.348 62.300 0.230 0.000 1.033 155 V CB 0.142 32.148 31.823 0.305 0.000 0.993 155 V HN 0.908 nan 8.190 nan 0.000 0.477 156 N N 4.428 123.186 118.700 0.097 0.000 2.710 156 N HA -0.236 4.505 4.740 0.002 0.000 0.249 156 N C 1.125 176.618 175.510 -0.028 0.000 1.059 156 N CA 1.089 54.157 53.050 0.030 0.000 0.720 156 N CB -0.702 37.799 38.487 0.023 0.000 0.983 156 N HN 1.383 nan 8.380 nan 0.000 0.544 157 G N -0.717 108.084 108.800 0.001 0.000 2.176 157 G HA2 -0.344 3.618 3.960 0.002 0.000 0.252 157 G HA3 -0.344 3.618 3.960 0.002 0.000 0.252 157 G C 0.662 175.491 174.900 -0.119 0.000 1.024 157 G CA 1.113 46.186 45.100 -0.044 0.000 0.755 157 G HN 0.576 nan 8.290 nan 0.000 0.507 158 K N -1.834 118.440 120.400 -0.211 0.000 2.485 158 K HA 0.289 4.610 4.320 0.002 0.000 0.200 158 K C -0.370 175.953 176.600 -0.462 0.000 1.352 158 K CA 0.129 56.096 56.287 -0.533 0.000 0.953 158 K CB 0.770 32.592 32.500 -1.130 0.000 1.387 158 K HN 0.268 nan 8.250 nan 0.000 0.512 159 Y N 2.038 122.429 120.300 0.152 0.000 2.376 159 Y HA 0.326 4.877 4.550 0.002 0.000 0.326 159 Y C -0.257 175.728 175.900 0.141 0.000 0.970 159 Y CA -1.259 56.932 58.100 0.153 0.000 1.248 159 Y CB 1.205 39.700 38.460 0.058 0.000 1.117 159 Y HN -0.080 nan 8.280 nan 0.000 0.476 160 Q N 3.361 123.328 119.800 0.278 0.000 2.315 160 Q HA 0.083 4.424 4.340 0.002 0.000 0.289 160 Q C -0.582 175.384 176.000 -0.057 0.000 1.044 160 Q CA 0.155 55.946 55.803 -0.020 0.000 0.920 160 Q CB 0.854 29.662 28.738 0.115 0.000 1.214 160 Q HN 0.662 nan 8.270 nan 0.000 0.392 161 L N 4.961 126.032 121.223 -0.253 0.000 2.313 161 L HA 0.169 4.510 4.340 0.002 0.000 0.282 161 L C 0.460 177.297 176.870 -0.056 0.000 1.092 161 L CA 0.187 54.969 54.840 -0.097 0.000 0.831 161 L CB 0.594 42.626 42.059 -0.044 0.000 1.159 161 L HN 0.581 nan 8.230 nan 0.000 0.442 162 N N 6.647 125.327 118.700 -0.034 0.000 2.527 162 N HA 0.222 4.964 4.740 0.002 0.000 0.236 162 N C -2.019 173.482 175.510 -0.015 0.000 0.999 162 N CA -1.392 51.642 53.050 -0.027 0.000 0.935 162 N CB 1.817 40.271 38.487 -0.054 0.000 1.132 162 N HN 0.288 nan 8.380 nan 0.000 0.511 163 P HA 0.006 nan 4.420 nan 0.000 0.245 163 P C 0.839 178.259 177.300 0.200 0.000 1.212 163 P CA 0.618 63.915 63.100 0.328 0.000 0.774 163 P CB 0.547 32.615 31.700 0.614 0.000 0.999 164 Q N 0.082 119.907 119.800 0.040 0.000 2.036 164 Q HA 0.061 4.403 4.340 0.002 0.000 0.195 164 Q C 1.869 177.839 176.000 -0.050 0.000 0.971 164 Q CA 1.334 57.112 55.803 -0.041 0.000 0.826 164 Q CB -1.582 27.125 28.738 -0.051 0.000 0.896 164 Q HN 0.200 nan 8.270 nan 0.000 0.449 165 G N 1.497 110.262 108.800 -0.057 0.000 2.899 165 G HA2 0.224 4.185 3.960 0.002 0.000 0.258 165 G HA3 0.224 4.185 3.960 0.002 0.000 0.258 165 G C -0.169 174.696 174.900 -0.059 0.000 0.765 165 G CA 0.265 45.316 45.100 -0.082 0.000 2.018 165 G HN 0.077 nan 8.290 nan 0.000 0.587 166 M N -0.389 119.200 119.600 -0.017 0.000 2.643 166 M HA 0.164 4.645 4.480 0.002 0.000 0.276 166 M C -1.053 175.255 176.300 0.014 0.000 1.200 166 M CA -1.060 54.277 55.300 0.061 0.000 0.863 166 M CB 1.893 34.674 32.600 0.302 0.000 1.711 166 M HN 0.063 nan 8.290 nan 0.000 0.492 167 D N 1.540 121.973 120.400 0.054 0.000 2.629 167 D HA -0.037 4.604 4.640 0.002 0.000 0.228 167 D C 0.628 176.840 176.300 -0.147 0.000 1.127 167 D CA 1.171 55.170 54.000 -0.001 0.000 0.855 167 D CB 0.960 41.798 40.800 0.063 0.000 1.180 167 D HN 0.774 nan 8.370 nan 0.000 0.484 168 T N -0.824 113.621 114.554 -0.181 0.000 3.003 168 T HA 0.059 4.410 4.350 0.002 0.000 0.261 168 T C 1.479 176.082 174.700 -0.161 0.000 1.003 168 T CA 0.409 62.336 62.100 -0.288 0.000 0.917 168 T CB -0.065 68.653 68.868 -0.251 0.000 1.084 168 T HN 0.290 nan 8.240 nan 0.000 0.522 169 S N 0.885 116.535 115.700 -0.084 0.000 2.483 169 S HA 0.228 4.699 4.470 0.002 0.000 0.221 169 S C 0.727 175.319 174.600 -0.012 0.000 1.030 169 S CA -0.345 57.829 58.200 -0.044 0.000 0.925 169 S CB -0.316 62.864 63.200 -0.032 0.000 0.795 169 S HN 0.373 nan 8.310 nan 0.000 0.511 170 N N 0.930 119.636 118.700 0.010 0.000 2.446 170 N HA 0.353 5.095 4.740 0.002 0.000 0.265 170 N C 0.425 175.990 175.510 0.091 0.000 0.975 170 N CA -0.355 52.720 53.050 0.040 0.000 0.928 170 N CB 1.118 39.627 38.487 0.036 0.000 1.160 170 N HN 0.004 nan 8.380 nan 0.000 0.495 171 M N 1.485 121.132 119.600 0.078 0.000 2.150 171 M HA -0.085 4.396 4.480 0.002 0.000 0.260 171 M C 1.434 177.786 176.300 0.087 0.000 1.088 171 M CA 1.383 56.744 55.300 0.103 0.000 1.108 171 M CB -1.192 31.439 32.600 0.052 0.000 1.263 171 M HN 0.519 nan 8.290 nan 0.000 0.431 172 D N 0.207 120.631 120.400 0.040 0.000 2.360 172 D HA -0.176 4.466 4.640 0.002 0.000 0.192 172 D C 2.056 178.376 176.300 0.033 0.000 1.025 172 D CA 1.448 55.461 54.000 0.021 0.000 0.903 172 D CB 0.046 40.855 40.800 0.015 0.000 0.900 172 D HN 0.146 nan 8.370 nan 0.000 0.452 173 V N 0.337 120.290 119.914 0.064 0.000 2.256 173 V HA -0.193 3.928 4.120 0.002 0.000 0.240 173 V C 2.152 178.318 176.094 0.120 0.000 1.036 173 V CA 1.399 63.744 62.300 0.076 0.000 1.008 173 V CB -0.652 31.216 31.823 0.075 0.000 0.648 173 V HN 0.114 nan 8.190 nan 0.000 0.453 174 F N 1.220 121.179 119.950 0.015 0.000 2.154 174 F HA -0.219 4.309 4.527 0.002 0.000 0.301 174 F C 2.086 177.933 175.800 0.078 0.000 1.087 174 F CA 1.750 59.776 58.000 0.044 0.000 1.274 174 F CB -0.693 38.337 39.000 0.050 0.000 1.009 174 F HN -0.010 nan 8.300 nan 0.000 0.485 175 V N 1.094 120.921 119.914 -0.146 0.000 2.219 175 V HA -0.370 3.751 4.120 0.002 0.000 0.248 175 V C 2.562 178.569 176.094 -0.146 0.000 1.053 175 V CA 2.358 64.507 62.300 -0.251 0.000 1.009 175 V CB -1.203 30.529 31.823 -0.152 0.000 0.636 175 V HN 0.351 nan 8.190 nan 0.000 0.445 176 Q N 0.101 119.864 119.800 -0.062 0.000 2.170 176 Q HA -0.283 4.058 4.340 0.002 0.000 0.203 176 Q C 2.149 178.143 176.000 -0.009 0.000 0.976 176 Q CA 1.928 57.717 55.803 -0.023 0.000 0.858 176 Q CB -0.572 28.163 28.738 -0.004 0.000 0.907 176 Q HN 0.789 nan 8.270 nan 0.000 0.433 177 Q N -0.457 119.335 119.800 -0.013 0.000 2.119 177 Q HA -0.180 4.162 4.340 0.002 0.000 0.201 177 Q C 1.689 177.663 176.000 -0.043 0.000 0.972 177 Q CA 0.951 56.751 55.803 -0.006 0.000 0.847 177 Q CB -0.020 28.755 28.738 0.062 0.000 0.903 177 Q HN 0.340 nan 8.270 nan 0.000 0.433 178 Y N 0.090 120.229 120.300 -0.268 0.000 2.092 178 Y HA -0.140 4.412 4.550 0.002 0.000 0.282 178 Y C 2.210 178.041 175.900 -0.115 0.000 1.126 178 Y CA 1.601 59.537 58.100 -0.274 0.000 1.111 178 Y CB -0.745 37.377 38.460 -0.563 0.000 0.987 178 Y HN 0.197 nan 8.280 nan 0.000 0.489 179 A N -0.245 122.663 122.820 0.147 0.000 1.986 179 A HA -0.301 4.021 4.320 0.002 0.000 0.220 179 A C 1.913 179.556 177.584 0.098 0.000 1.171 179 A CA 2.269 54.371 52.037 0.109 0.000 0.640 179 A CB -1.191 17.824 19.000 0.025 0.000 0.811 179 A HN 0.644 nan 8.150 nan 0.000 0.451 180 D N -0.785 119.661 120.400 0.077 0.000 2.078 180 D HA -0.128 4.513 4.640 0.002 0.000 0.193 180 D C 1.900 178.287 176.300 0.145 0.000 0.990 180 D CA 2.126 56.184 54.000 0.098 0.000 0.827 180 D CB -0.283 40.568 40.800 0.084 0.000 0.975 180 D HN 0.371 nan 8.370 nan 0.000 0.451 181 T N -0.503 114.133 114.554 0.136 0.000 2.896 181 T HA -0.158 4.193 4.350 0.002 0.000 0.270 181 T C 1.866 176.653 174.700 0.145 0.000 1.104 181 T CA 1.094 63.309 62.100 0.192 0.000 1.115 181 T CB -0.258 68.647 68.868 0.060 0.000 0.843 181 T HN 0.035 nan 8.240 nan 0.000 0.523 182 V N 0.605 120.593 119.914 0.123 0.000 2.374 182 V HA 0.007 4.128 4.120 0.002 0.000 0.241 182 V C 2.588 178.730 176.094 0.080 0.000 1.034 182 V CA 0.830 63.195 62.300 0.108 0.000 1.037 182 V CB -0.392 31.512 31.823 0.134 0.000 0.682 182 V HN 0.207 nan 8.190 nan 0.000 0.463 183 K N -0.404 120.046 120.400 0.083 0.000 2.144 183 K HA -0.263 4.058 4.320 0.002 0.000 0.209 183 K C 2.089 178.705 176.600 0.026 0.000 1.047 183 K CA 2.186 58.506 56.287 0.055 0.000 0.927 183 K CB -0.480 32.059 32.500 0.067 0.000 0.716 183 K HN 0.612 nan 8.250 nan 0.000 0.454 184 Y N 1.095 121.327 120.300 -0.114 0.000 2.084 184 Y HA -0.172 4.380 4.550 0.002 0.000 0.279 184 Y C 2.223 177.950 175.900 -0.290 0.000 1.119 184 Y CA 1.616 59.551 58.100 -0.274 0.000 1.101 184 Y CB -0.521 37.618 38.460 -0.535 0.000 0.989 184 Y HN -0.075 nan 8.280 nan 0.000 0.484 185 L N 0.191 121.322 121.223 -0.154 0.000 2.265 185 L HA -0.224 4.117 4.340 0.002 0.000 0.215 185 L C 2.544 179.343 176.870 -0.118 0.000 1.117 185 L CA 1.290 55.963 54.840 -0.279 0.000 0.782 185 L CB -0.782 41.124 42.059 -0.255 0.000 0.914 185 L HN 0.377 nan 8.230 nan 0.000 0.441 186 S N 0.067 115.730 115.700 -0.062 0.000 2.344 186 S HA -0.216 4.255 4.470 0.002 0.000 0.217 186 S C 1.363 175.927 174.600 -0.061 0.000 1.033 186 S CA 0.880 59.070 58.200 -0.017 0.000 1.017 186 S CB -0.588 62.613 63.200 0.002 0.000 0.941 186 S HN 0.440 nan 8.310 nan 0.000 0.430 187 E N 1.803 121.934 120.200 -0.115 0.000 2.379 187 E HA 0.268 4.619 4.350 0.002 0.000 0.209 187 E C 0.100 176.588 176.600 -0.187 0.000 1.284 187 E CA 0.006 56.331 56.400 -0.125 0.000 1.333 187 E CB -0.042 29.588 29.700 -0.117 0.000 1.307 187 E HN 0.410 nan 8.360 nan 0.000 0.441 188 K N 0.000 120.290 120.400 -0.184 0.000 2.780 188 K HA 0.000 4.321 4.320 0.002 0.000 0.191 188 K CA 0.000 56.149 56.287 -0.229 0.000 0.838 188 K CB 0.000 32.210 32.500 -0.483 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543