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 1au1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSYNLLGFLQ RSSNFQCQKL LWQLNGRXXX cLKDRMNFDI PEEIKQLQQF DATA SEQUENCE QKEDAALTIY EMLQNIFAIF RQDSSSTGWN ETIVENLLAN VYHQINHLKT DATA SEQUENCE VLEEKLEKED FTRGKLMSSL HLKRYYGRIL HYLKAKEYSH cAWTIVRVEI DATA SEQUENCE LRNFYFINRL TGYLRN 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 0.000 176.367 176.300 0.111 0.000 1.140 1 M CA 0.000 55.374 55.300 0.123 0.000 0.988 1 M CB 0.000 32.651 32.600 0.085 0.000 1.302 2 S N 0.103 115.835 115.700 0.054 0.000 2.252 2 S HA -0.197 nan 4.470 nan 0.000 0.255 2 S C -0.633 173.918 174.600 -0.081 0.000 1.283 2 S CA 1.403 59.584 58.200 -0.032 0.000 1.272 2 S CB -1.434 61.725 63.200 -0.068 0.000 1.577 2 S HN 0.287 8.631 8.310 0.057 0.000 0.626 3 Y N 1.753 122.056 120.300 0.006 0.000 2.457 3 Y HA -0.260 nan 4.550 nan 0.000 0.292 3 Y C 1.522 177.437 175.900 0.025 0.000 1.125 3 Y CA 4.021 62.132 58.100 0.018 0.000 1.254 3 Y CB -0.384 38.091 38.460 0.025 0.000 1.012 3 Y HN 0.432 8.820 8.280 0.236 0.034 0.555 4 N N 0.447 119.231 118.700 0.140 0.000 2.207 4 N HA -0.203 nan 4.740 nan 0.000 0.182 4 N C 2.116 177.674 175.510 0.080 0.000 1.020 4 N CA 3.182 56.293 53.050 0.101 0.000 0.858 4 N CB -0.691 37.836 38.487 0.066 0.000 0.991 4 N HN 0.159 8.601 8.380 0.131 0.017 0.427 5 L N 0.237 121.472 121.223 0.021 0.000 2.093 5 L HA -0.119 nan 4.340 nan 0.000 0.208 5 L C 1.467 178.346 176.870 0.016 0.000 1.085 5 L CA 2.612 57.450 54.840 -0.004 0.000 0.755 5 L CB -0.517 41.497 42.059 -0.075 0.000 0.904 5 L HN -0.351 7.882 8.230 0.006 0.000 0.435 6 L N -0.657 120.539 121.223 -0.046 0.000 1.989 6 L HA -0.297 nan 4.340 nan 0.000 0.211 6 L C 1.934 178.806 176.870 0.003 0.000 1.071 6 L CA 3.414 58.204 54.840 -0.083 0.000 0.749 6 L CB -0.664 41.276 42.059 -0.199 0.000 0.890 6 L HN 0.396 8.475 8.230 -0.064 0.113 0.431 7 G N -3.043 105.796 108.800 0.065 0.000 2.432 7 G HA2 -0.406 nan 3.960 nan 0.000 0.219 7 G HA3 -0.406 nan 3.960 nan 0.000 0.219 7 G C 0.816 175.756 174.900 0.068 0.000 1.135 7 G CA 2.063 47.212 45.100 0.083 0.000 0.767 7 G HN -0.184 8.043 8.290 0.080 0.111 0.550 8 F N 3.614 123.547 119.950 -0.029 0.000 2.084 8 F HA -0.266 nan 4.527 nan 0.000 0.296 8 F C 0.924 176.696 175.800 -0.048 0.000 1.111 8 F CA 3.224 61.202 58.000 -0.038 0.000 1.224 8 F CB 0.417 39.387 39.000 -0.050 0.000 0.991 8 F HN -0.497 7.837 8.300 0.225 0.101 0.471 9 L N -2.552 118.743 121.223 0.121 0.000 2.127 9 L HA -0.519 nan 4.340 nan 0.000 0.211 9 L C 2.157 178.989 176.870 -0.063 0.000 1.089 9 L CA 2.908 57.735 54.840 -0.021 0.000 0.757 9 L CB -0.748 41.206 42.059 -0.176 0.000 0.899 9 L HN 0.407 8.766 8.230 0.215 0.000 0.434 10 Q N -0.834 118.947 119.800 -0.032 0.000 2.123 10 Q HA -0.266 nan 4.340 nan 0.000 0.199 10 Q C 2.320 178.314 176.000 -0.009 0.000 0.966 10 Q CA 2.942 58.749 55.803 0.007 0.000 0.845 10 Q CB -0.523 28.235 28.738 0.034 0.000 0.907 10 Q HN 0.368 8.406 8.270 -0.015 0.223 0.439 11 R N -0.298 120.152 120.500 -0.084 0.000 2.096 11 R HA -0.342 nan 4.340 nan 0.000 0.235 11 R C 2.593 178.841 176.300 -0.086 0.000 1.127 11 R CA 3.464 59.511 56.100 -0.087 0.000 0.968 11 R CB -0.390 29.809 30.300 -0.169 0.000 0.861 11 R HN 0.097 8.298 8.270 -0.115 0.000 0.440 12 S N -0.662 114.911 115.700 -0.212 0.000 2.356 12 S HA -0.278 nan 4.470 nan 0.000 0.223 12 S C 1.865 176.477 174.600 0.018 0.000 1.032 12 S CA 3.673 61.777 58.200 -0.161 0.000 1.005 12 S CB -0.373 62.678 63.200 -0.248 0.000 0.867 12 S HN -0.264 7.840 8.310 -0.323 0.013 0.449 13 S N 1.160 116.879 115.700 0.032 0.000 2.368 13 S HA -0.311 nan 4.470 nan 0.000 0.224 13 S C 2.088 176.765 174.600 0.128 0.000 1.029 13 S CA 3.112 61.365 58.200 0.089 0.000 0.988 13 S CB -0.359 62.901 63.200 0.100 0.000 0.838 13 S HN -0.308 7.999 8.310 -0.005 0.000 0.462 14 N N 1.922 120.720 118.700 0.163 0.000 2.104 14 N HA -0.323 nan 4.740 nan 0.000 0.190 14 N C 2.076 177.624 175.510 0.064 0.000 1.024 14 N CA 3.068 56.245 53.050 0.213 0.000 0.853 14 N CB -0.512 38.109 38.487 0.223 0.000 1.008 14 N HN -0.103 8.354 8.380 0.129 0.000 0.424 15 F N 1.607 121.534 119.950 -0.038 0.000 2.084 15 F HA -0.358 nan 4.527 nan 0.000 0.296 15 F C 1.382 177.134 175.800 -0.079 0.000 1.111 15 F CA 4.100 62.064 58.000 -0.061 0.000 1.224 15 F CB 0.348 39.307 39.000 -0.067 0.000 0.991 15 F HN 0.075 8.513 8.300 0.231 0.000 0.471 16 Q N -1.658 118.211 119.800 0.115 0.000 2.061 16 Q HA -0.423 nan 4.340 nan 0.000 0.204 16 Q C 2.608 178.511 176.000 -0.161 0.000 0.984 16 Q CA 3.251 59.060 55.803 0.011 0.000 0.846 16 Q CB -0.785 27.995 28.738 0.071 0.000 0.902 16 Q HN -0.316 8.084 8.270 0.215 0.000 0.421 17 C N 0.003 119.183 119.300 -0.200 0.000 2.429 17 C HA -0.333 nan 4.460 nan 0.000 0.277 17 C C 2.463 177.110 174.990 -0.572 0.000 1.262 17 C CA 4.555 63.350 59.018 -0.371 0.000 1.733 17 C CB -1.642 25.870 27.740 -0.379 0.000 2.010 17 C HN 0.262 8.425 8.230 -0.111 0.000 0.483 18 Q N -0.678 118.763 119.800 -0.598 0.000 2.079 18 Q HA -0.387 nan 4.340 nan 0.000 0.200 18 Q C 2.110 177.968 176.000 -0.237 0.000 0.974 18 Q CA 3.184 58.695 55.803 -0.486 0.000 0.840 18 Q CB -0.316 28.234 28.738 -0.313 0.000 0.898 18 Q HN -0.055 7.909 8.270 -0.510 0.000 0.430 19 K N 0.910 121.109 120.400 -0.335 0.000 2.032 19 K HA -0.328 nan 4.320 nan 0.000 0.209 19 K C 2.668 179.169 176.600 -0.165 0.000 1.048 19 K CA 3.414 59.539 56.287 -0.269 0.000 0.927 19 K CB -0.139 32.122 32.500 -0.399 0.000 0.712 19 K HN -0.263 7.714 8.250 -0.456 0.000 0.441 20 L N -1.365 119.723 121.223 -0.224 0.000 1.994 20 L HA -0.384 nan 4.340 nan 0.000 0.208 20 L C 2.106 178.790 176.870 -0.310 0.000 1.071 20 L CA 3.006 57.706 54.840 -0.232 0.000 0.745 20 L CB -0.123 41.788 42.059 -0.247 0.000 0.892 20 L HN -0.068 8.004 8.230 -0.258 0.003 0.431 21 L N -2.609 118.364 121.223 -0.416 0.000 2.042 21 L HA -0.420 nan 4.340 nan 0.000 0.210 21 L C 2.207 178.795 176.870 -0.470 0.000 1.076 21 L CA 2.934 57.453 54.840 -0.535 0.000 0.749 21 L CB -0.360 41.315 42.059 -0.640 0.000 0.893 21 L HN -0.145 7.824 8.230 -0.436 0.000 0.432 22 W N -4.150 116.989 121.300 -0.269 0.000 2.402 22 W HA -0.268 nan 4.660 nan 0.000 0.286 22 W C 1.977 178.389 176.519 -0.178 0.000 1.221 22 W CA 2.188 59.416 57.345 -0.195 0.000 1.257 22 W CB -0.146 29.203 29.460 -0.185 0.000 1.120 22 W HN -0.120 7.936 8.180 -0.194 0.007 0.551 23 Q N -1.517 118.277 119.800 -0.009 0.000 2.050 23 Q HA -0.267 nan 4.340 nan 0.000 0.202 23 Q C 0.587 176.527 176.000 -0.101 0.000 0.980 23 Q CA 1.961 57.735 55.803 -0.049 0.000 0.840 23 Q CB 0.093 28.777 28.738 -0.091 0.000 0.898 23 Q HN -0.920 7.173 8.270 -0.064 0.139 0.424 24 L N 0.659 121.726 121.223 -0.259 0.000 2.640 24 L HA -0.235 nan 4.340 nan 0.000 0.280 24 L C -0.987 175.785 176.870 -0.164 0.000 1.229 24 L CA 0.801 55.389 54.840 -0.420 0.000 0.919 24 L CB -0.307 41.115 42.059 -1.062 0.000 1.168 24 L HN -0.573 7.467 8.230 -0.317 0.000 0.496 25 N N 3.423 122.151 118.700 0.046 0.000 2.277 25 N HA 0.215 nan 4.740 nan 0.000 0.286 25 N C -0.975 174.770 175.510 0.390 0.000 1.140 25 N CA -1.301 51.883 53.050 0.224 0.000 0.799 25 N CB 1.767 40.339 38.487 0.141 0.000 1.596 25 N HN -0.028 8.384 8.380 0.052 0.000 0.473 26 G N -0.756 108.307 108.800 0.437 0.000 2.938 26 G HA2 0.275 nan 3.960 nan 0.000 0.258 26 G HA3 0.275 nan 3.960 nan 0.000 0.258 26 G C -0.088 174.959 174.900 0.246 0.000 1.356 26 G CA -1.023 44.300 45.100 0.372 0.000 1.052 26 G HN -0.177 8.354 8.290 0.402 0.000 0.550 32 L N 0.746 121.975 121.223 0.011 0.000 2.079 32 L HA -0.094 nan 4.340 nan 0.000 0.210 32 L C 1.545 178.430 176.870 0.025 0.000 1.081 32 L CA 2.583 57.432 54.840 0.015 0.000 0.752 32 L CB -0.176 41.890 42.059 0.013 0.000 0.896 32 L HN 0.755 8.990 8.230 0.008 0.000 0.433 33 K N -0.818 119.607 120.400 0.041 0.000 2.737 33 K HA 0.024 4.343 4.320 -0.001 0.000 0.222 33 K C 0.135 176.756 176.600 0.034 0.000 1.609 33 K CA -0.070 56.238 56.287 0.036 0.000 0.976 33 K CB 1.268 33.799 32.500 0.051 0.000 1.947 33 K HN -0.471 nan 8.250 nan 0.000 0.433 34 D N -2.743 117.689 120.400 0.054 0.000 2.661 34 D HA -0.175 nan 4.640 nan 0.000 0.183 34 D C -1.629 174.703 176.300 0.052 0.000 0.935 34 D CA 1.528 55.565 54.000 0.060 0.000 1.004 34 D CB -0.045 40.784 40.800 0.049 0.000 1.053 34 D HN 0.325 8.741 8.370 0.078 0.000 0.459 35 R N -2.797 117.714 120.500 0.017 0.000 2.535 35 R HA 0.204 nan 4.340 nan 0.000 0.274 35 R C -2.318 173.921 176.300 -0.100 0.000 1.090 35 R CA -1.085 55.009 56.100 -0.011 0.000 0.930 35 R CB 3.441 33.737 30.300 -0.005 0.000 1.223 35 R HN -0.469 7.728 8.270 0.007 0.078 0.441 36 M N 1.358 120.845 119.600 -0.189 0.000 2.421 36 M HA 0.121 nan 4.480 nan 0.000 0.287 36 M C -2.266 173.729 176.300 -0.508 0.000 1.183 36 M CA -0.552 54.473 55.300 -0.458 0.000 0.916 36 M CB 4.593 36.671 32.600 -0.870 0.000 1.701 36 M HN 0.151 8.381 8.290 -0.100 0.000 0.470 37 N N 2.759 121.184 118.700 -0.459 0.000 2.419 37 N HA 0.086 nan 4.740 nan 0.000 0.264 37 N C -1.417 173.864 175.510 -0.381 0.000 1.031 37 N CA -0.162 52.730 53.050 -0.264 0.000 0.951 37 N CB 0.538 38.939 38.487 -0.144 0.000 1.101 37 N HN 0.144 8.267 8.380 -0.427 0.000 0.488 38 F N 1.548 121.500 119.950 0.003 0.000 2.654 38 F HA 0.025 nan 4.527 nan 0.000 0.303 38 F C -1.509 174.364 175.800 0.122 0.000 1.099 38 F CA -0.623 57.391 58.000 0.023 0.000 1.270 38 F CB 0.851 39.838 39.000 -0.021 0.000 1.024 38 F HN 0.184 8.650 8.300 0.278 0.000 0.548 39 D N -1.503 119.009 120.400 0.186 0.000 2.956 39 D HA -0.441 nan 4.640 nan 0.000 0.240 39 D C -0.467 175.842 176.300 0.015 0.000 1.141 39 D CA 1.232 55.275 54.000 0.072 0.000 0.820 39 D CB -2.217 38.602 40.800 0.031 0.000 0.988 39 D HN -0.005 8.653 8.370 0.118 -0.217 0.417 40 I N -0.092 120.431 120.570 -0.078 0.000 2.845 40 I HA -0.269 nan 4.170 nan 0.000 0.290 40 I C -2.091 173.772 176.117 -0.424 0.000 1.202 40 I CA -0.813 60.203 61.300 -0.474 0.000 1.406 40 I CB -0.307 37.489 38.000 -0.339 0.000 1.383 40 I HN 0.089 8.310 8.210 0.019 0.000 0.549 41 P HA -0.055 nan 4.420 nan 0.000 0.263 41 P C 0.342 177.493 177.300 -0.249 0.000 1.175 41 P CA -0.045 62.876 63.100 -0.299 0.000 0.761 41 P CB 0.488 32.045 31.700 -0.239 0.000 0.794 42 E N 5.292 125.395 120.200 -0.161 0.000 2.097 42 E HA -0.513 nan 4.350 nan 0.000 0.196 42 E C 0.941 177.488 176.600 -0.089 0.000 1.000 42 E CA 3.640 59.971 56.400 -0.115 0.000 0.804 42 E CB -0.264 29.392 29.700 -0.073 0.000 0.740 42 E HN 0.631 8.892 8.360 -0.164 0.000 0.454 43 E N -3.029 117.149 120.200 -0.037 0.000 2.136 43 E HA -0.307 nan 4.350 nan 0.000 0.202 43 E C 1.668 178.281 176.600 0.022 0.000 1.019 43 E CA 2.494 58.915 56.400 0.034 0.000 0.819 43 E CB -0.784 28.955 29.700 0.065 0.000 0.739 43 E HN 0.213 8.551 8.360 -0.019 0.011 0.458 44 I N -3.175 117.289 120.570 -0.177 0.000 2.400 44 I HA -0.182 nan 4.170 nan 0.000 0.248 44 I C 1.375 177.167 176.117 -0.540 0.000 1.109 44 I CA 2.086 63.172 61.300 -0.356 0.000 1.425 44 I CB 0.892 38.548 38.000 -0.573 0.000 1.094 44 I HN -0.414 7.521 8.210 -0.233 0.135 0.425 45 K N -2.788 117.283 120.400 -0.548 0.000 2.417 45 K HA -0.085 nan 4.320 nan 0.000 0.196 45 K C 0.912 177.486 176.600 -0.044 0.000 1.023 45 K CA -0.168 55.883 56.287 -0.393 0.000 1.122 45 K CB -0.490 31.831 32.500 -0.299 0.000 0.850 45 K HN -0.713 7.274 8.250 -0.438 0.000 0.521 46 Q N 0.710 120.502 119.800 -0.013 0.000 2.262 46 Q HA -0.147 nan 4.340 nan 0.000 0.272 46 Q C -1.093 174.982 176.000 0.124 0.000 1.076 46 Q CA 0.021 55.853 55.803 0.048 0.000 0.905 46 Q CB 0.618 29.382 28.738 0.043 0.000 1.182 46 Q HN -0.353 7.689 8.270 -0.053 0.196 0.390 47 L N 6.743 128.023 121.223 0.096 0.000 2.282 47 L HA 0.114 nan 4.340 nan 0.000 0.287 47 L C -0.878 176.017 176.870 0.042 0.000 1.075 47 L CA 0.120 55.035 54.840 0.125 0.000 0.839 47 L CB -0.320 41.816 42.059 0.129 0.000 1.219 47 L HN 0.294 8.562 8.230 0.063 0.000 0.434 48 Q N 3.600 123.400 119.800 0.001 0.000 2.590 48 Q HA 0.206 nan 4.340 nan 0.000 0.295 48 Q C -2.054 173.833 176.000 -0.187 0.000 0.973 48 Q CA -1.630 54.087 55.803 -0.144 0.000 0.768 48 Q CB 1.683 30.226 28.738 -0.326 0.000 1.479 48 Q HN 0.181 8.503 8.270 0.086 0.000 0.419 49 Q N 0.611 120.283 119.800 -0.213 0.000 2.361 49 Q HA 0.136 nan 4.340 nan 0.000 0.250 49 Q C -1.317 174.431 176.000 -0.420 0.000 1.023 49 Q CA -0.793 54.862 55.803 -0.247 0.000 0.915 49 Q CB 0.573 29.289 28.738 -0.036 0.000 1.238 49 Q HN 0.264 8.421 8.270 -0.189 0.000 0.451 50 F N 4.922 124.443 119.950 -0.715 0.000 2.467 50 F HA -0.086 nan 4.527 nan 0.000 0.362 50 F C -0.121 175.466 175.800 -0.355 0.000 1.090 50 F CA 0.662 58.370 58.000 -0.488 0.000 1.202 50 F CB 0.781 39.490 39.000 -0.485 0.000 1.113 50 F HN 0.083 7.859 8.300 -0.873 0.000 0.541 51 Q N 3.921 123.707 119.800 -0.023 0.000 2.421 51 Q HA 0.004 nan 4.340 nan 0.000 0.255 51 Q C 1.604 177.614 176.000 0.018 0.000 1.013 51 Q CA 0.054 55.850 55.803 -0.012 0.000 0.895 51 Q CB 1.068 29.788 28.738 -0.030 0.000 1.271 51 Q HN 0.341 8.593 8.270 -0.031 0.000 0.460 52 K N 3.550 123.922 120.400 -0.047 0.000 2.228 52 K HA -0.451 nan 4.320 nan 0.000 0.205 52 K C 1.601 178.168 176.600 -0.055 0.000 1.045 52 K CA 3.384 59.596 56.287 -0.125 0.000 0.931 52 K CB -0.603 31.596 32.500 -0.501 0.000 0.727 52 K HN 0.703 8.913 8.250 -0.068 0.000 0.458 53 E N -1.632 118.543 120.200 -0.042 0.000 2.158 53 E HA -0.205 nan 4.350 nan 0.000 0.191 53 E C 2.123 178.798 176.600 0.125 0.000 0.982 53 E CA 3.157 59.621 56.400 0.107 0.000 0.823 53 E CB -0.772 28.970 29.700 0.070 0.000 0.766 53 E HN 0.146 8.425 8.360 -0.083 0.030 0.468 54 D N 0.106 120.576 120.400 0.118 0.000 2.213 54 D HA -0.102 nan 4.640 nan 0.000 0.205 54 D C 1.781 178.156 176.300 0.124 0.000 0.961 54 D CA 2.685 56.787 54.000 0.169 0.000 0.853 54 D CB -0.180 40.776 40.800 0.259 0.000 0.967 54 D HN -0.350 7.988 8.370 0.093 0.088 0.496 55 A N -0.219 122.653 122.820 0.087 0.000 1.902 55 A HA -0.246 nan 4.320 nan 0.000 0.217 55 A C 1.705 179.286 177.584 -0.005 0.000 1.181 55 A CA 3.326 55.321 52.037 -0.070 0.000 0.623 55 A CB -0.705 18.343 19.000 0.082 0.000 0.818 55 A HN 0.104 8.335 8.150 0.134 0.000 0.443 56 A N -2.511 120.376 122.820 0.112 0.000 2.014 56 A HA -0.160 nan 4.320 nan 0.000 0.218 56 A C 1.882 179.528 177.584 0.103 0.000 1.163 56 A CA 2.540 54.648 52.037 0.118 0.000 0.652 56 A CB -0.631 18.470 19.000 0.168 0.000 0.808 56 A HN -0.534 7.717 8.150 0.169 0.000 0.449 57 L N -1.150 120.132 121.223 0.099 0.000 2.005 57 L HA -0.340 nan 4.340 nan 0.000 0.207 57 L C 1.902 178.852 176.870 0.132 0.000 1.072 57 L CA 3.371 58.288 54.840 0.130 0.000 0.744 57 L CB -0.351 41.774 42.059 0.109 0.000 0.895 57 L HN -0.526 7.652 8.230 0.100 0.112 0.433 58 T N 2.613 117.189 114.554 0.038 0.000 2.684 58 T HA -0.429 nan 4.350 nan 0.000 0.267 58 T C 2.241 176.940 174.700 -0.002 0.000 1.036 58 T CA 5.313 67.400 62.100 -0.020 0.000 1.148 58 T CB -0.464 68.276 68.868 -0.212 0.000 0.863 58 T HN -0.057 8.188 8.240 0.009 0.000 0.436 59 I N 1.424 121.988 120.570 -0.010 0.000 2.208 59 I HA -0.559 nan 4.170 nan 0.000 0.245 59 I C 1.066 177.220 176.117 0.062 0.000 1.097 59 I CA 4.312 65.616 61.300 0.006 0.000 1.363 59 I CB -0.307 37.705 38.000 0.020 0.000 1.051 59 I HN -0.120 8.068 8.210 -0.037 0.000 0.413 60 Y N 0.303 120.585 120.300 -0.030 0.000 2.145 60 Y HA -0.564 nan 4.550 nan 0.000 0.286 60 Y C 1.644 177.527 175.900 -0.028 0.000 1.145 60 Y CA 3.545 61.627 58.100 -0.029 0.000 1.148 60 Y CB -0.219 38.230 38.460 -0.018 0.000 0.981 60 Y HN 0.015 8.234 8.280 0.221 0.193 0.507 61 E N -1.374 118.800 120.200 -0.043 0.000 2.077 61 E HA -0.470 nan 4.350 nan 0.000 0.193 61 E C 2.611 179.139 176.600 -0.119 0.000 0.989 61 E CA 2.991 59.323 56.400 -0.113 0.000 0.800 61 E CB -0.225 29.494 29.700 0.033 0.000 0.746 61 E HN -0.043 8.385 8.360 0.112 0.000 0.452 62 M N -0.408 119.169 119.600 -0.037 0.000 2.080 62 M HA -0.416 nan 4.480 nan 0.000 0.260 62 M C 2.466 178.634 176.300 -0.221 0.000 1.068 62 M CA 4.332 59.601 55.300 -0.052 0.000 1.109 62 M CB 0.083 32.708 32.600 0.042 0.000 1.342 62 M HN 0.137 8.429 8.290 0.004 0.000 0.405 63 L N -2.061 119.071 121.223 -0.151 0.000 2.056 63 L HA -0.439 nan 4.340 nan 0.000 0.207 63 L C 2.281 179.096 176.870 -0.093 0.000 1.078 63 L CA 2.928 57.710 54.840 -0.096 0.000 0.749 63 L CB -0.788 41.251 42.059 -0.033 0.000 0.901 63 L HN 0.011 8.174 8.230 -0.113 0.000 0.433 64 Q N -1.332 118.336 119.800 -0.219 0.000 2.112 64 Q HA -0.457 nan 4.340 nan 0.000 0.206 64 Q C 2.768 178.713 176.000 -0.092 0.000 0.987 64 Q CA 3.539 59.219 55.803 -0.205 0.000 0.858 64 Q CB -0.436 28.084 28.738 -0.363 0.000 0.905 64 Q HN 0.015 8.106 8.270 -0.298 0.000 0.420 65 N N -0.141 118.399 118.700 -0.267 0.000 2.142 65 N HA -0.215 nan 4.740 nan 0.000 0.186 65 N C 2.407 177.756 175.510 -0.268 0.000 1.023 65 N CA 3.280 56.098 53.050 -0.388 0.000 0.852 65 N CB 0.135 38.001 38.487 -1.035 0.000 0.998 65 N HN -0.688 7.483 8.380 -0.346 0.001 0.424 66 I N 0.286 120.718 120.570 -0.229 0.000 2.286 66 I HA -0.528 nan 4.170 nan 0.000 0.248 66 I C 1.250 177.519 176.117 0.254 0.000 1.115 66 I CA 3.864 65.212 61.300 0.079 0.000 1.392 66 I CB -0.262 37.816 38.000 0.129 0.000 1.065 66 I HN -0.057 7.885 8.210 -0.331 0.070 0.418 67 F N 1.119 121.119 119.950 0.083 0.000 2.051 67 F HA -0.572 nan 4.527 nan 0.000 0.296 67 F C 0.954 176.841 175.800 0.145 0.000 1.122 67 F CA 4.212 62.294 58.000 0.138 0.000 1.201 67 F CB 0.017 39.077 39.000 0.100 0.000 0.978 67 F HN -0.073 8.375 8.300 0.263 0.009 0.472 68 A N -1.166 121.797 122.820 0.237 0.000 1.948 68 A HA -0.400 nan 4.320 nan 0.000 0.220 68 A C 2.284 179.894 177.584 0.044 0.000 1.177 68 A CA 2.901 55.013 52.037 0.125 0.000 0.636 68 A CB -0.932 18.141 19.000 0.121 0.000 0.815 68 A HN -0.475 7.876 8.150 0.334 0.000 0.449 69 I N -1.952 118.656 120.570 0.063 0.000 2.163 69 I HA -0.484 nan 4.170 nan 0.000 0.240 69 I C 2.336 178.492 176.117 0.066 0.000 1.081 69 I CA 3.897 65.215 61.300 0.030 0.000 1.353 69 I CB 0.101 38.110 38.000 0.015 0.000 1.054 69 I HN -0.498 7.665 8.210 0.084 0.096 0.407 70 F N -1.956 118.091 119.950 0.161 0.000 2.641 70 F HA -0.265 nan 4.527 nan 0.000 0.298 70 F C 0.983 176.773 175.800 -0.017 0.000 1.146 70 F CA 2.889 60.980 58.000 0.150 0.000 1.464 70 F CB -0.715 38.303 39.000 0.029 0.000 1.101 70 F HN -0.255 8.280 8.300 0.392 0.000 0.585 71 R N -2.252 118.229 120.500 -0.032 0.000 2.153 71 R HA -0.148 nan 4.340 nan 0.000 0.218 71 R C 0.563 176.846 176.300 -0.027 0.000 1.072 71 R CA 0.986 57.004 56.100 -0.137 0.000 0.990 71 R CB 0.149 30.319 30.300 -0.217 0.000 0.889 71 R HN -0.683 7.387 8.270 -0.036 0.179 0.452 72 Q N -1.292 118.552 119.800 0.072 0.000 2.524 72 Q HA -0.083 nan 4.340 nan 0.000 0.246 72 Q C -0.703 175.350 176.000 0.088 0.000 1.063 72 Q CA -0.146 55.695 55.803 0.063 0.000 0.945 72 Q CB 0.265 29.097 28.738 0.156 0.000 1.292 72 Q HN -0.585 7.610 8.270 0.119 0.146 0.518 73 D N 0.136 120.459 120.400 -0.128 0.000 2.382 73 D HA -0.112 nan 4.640 nan 0.000 0.259 73 D C 0.462 176.832 176.300 0.117 0.000 1.224 73 D CA 1.132 55.070 54.000 -0.103 0.000 0.894 73 D CB 0.623 41.270 40.800 -0.255 0.000 1.127 73 D HN 0.114 8.240 8.370 -0.407 0.000 0.487 74 S N 5.896 121.499 115.700 -0.160 0.000 2.663 74 S HA 0.264 nan 4.470 nan 0.000 0.243 74 S C 1.604 175.937 174.600 -0.446 0.000 1.009 74 S CA -0.050 57.793 58.200 -0.595 0.000 0.988 74 S CB 0.556 63.076 63.200 -1.133 0.000 0.896 74 S HN 0.316 8.518 8.310 -0.180 0.000 0.502 75 S N 3.747 119.308 115.700 -0.231 0.000 2.469 75 S HA -0.223 nan 4.470 nan 0.000 0.238 75 S C 1.047 175.517 174.600 -0.216 0.000 0.998 75 S CA 2.899 60.984 58.200 -0.192 0.000 0.957 75 S CB -0.588 62.541 63.200 -0.117 0.000 0.764 75 S HN -0.377 7.979 8.310 -0.160 -0.142 0.514 76 S N 0.044 115.610 115.700 -0.223 0.000 2.558 76 S HA 0.163 nan 4.470 nan 0.000 0.217 76 S C 0.798 175.138 174.600 -0.433 0.000 0.975 76 S CA 1.421 59.498 58.200 -0.205 0.000 0.912 76 S CB 0.409 63.576 63.200 -0.055 0.000 0.776 76 S HN 0.210 8.359 8.310 -0.183 0.052 0.526 77 T N -4.107 109.984 114.554 -0.773 0.000 3.014 77 T HA 0.023 nan 4.350 nan 0.000 0.263 77 T C 0.650 174.663 174.700 -1.145 0.000 1.078 77 T CA 0.872 62.064 62.100 -1.513 0.000 1.135 77 T CB 0.499 68.065 68.868 -2.170 0.000 0.895 77 T HN -0.282 7.377 8.240 -0.704 0.158 0.480 78 G N -0.895 107.553 108.800 -0.585 0.000 2.176 78 G HA2 -0.245 nan 3.960 nan 0.000 0.253 78 G HA3 -0.245 nan 3.960 nan 0.000 0.253 78 G C 0.184 175.035 174.900 -0.082 0.000 0.979 78 G CA -0.283 44.661 45.100 -0.261 0.000 0.641 78 G HN -0.388 7.587 8.290 -0.525 0.000 0.530 79 W N -0.451 120.727 121.300 -0.203 0.000 2.148 79 W HA -0.184 nan 4.660 nan 0.000 0.347 79 W C 0.105 176.553 176.519 -0.118 0.000 1.288 79 W CA -0.937 56.323 57.345 -0.142 0.000 1.252 79 W CB 0.149 29.508 29.460 -0.168 0.000 1.156 79 W HN -0.701 7.096 8.180 -0.517 0.073 0.580 80 N N 2.297 121.096 118.700 0.165 0.000 2.427 80 N HA -0.205 nan 4.740 nan 0.000 0.269 80 N C 1.030 176.565 175.510 0.042 0.000 1.235 80 N CA 0.242 53.328 53.050 0.060 0.000 0.934 80 N CB 0.190 38.690 38.487 0.022 0.000 1.121 80 N HN 0.306 8.788 8.380 0.171 0.000 0.480 81 E N 6.416 126.629 120.200 0.022 0.000 2.209 81 E HA -0.395 nan 4.350 nan 0.000 0.196 81 E C 1.811 178.404 176.600 -0.011 0.000 0.993 81 E CA 3.083 59.484 56.400 0.002 0.000 0.819 81 E CB -0.134 29.556 29.700 -0.017 0.000 0.745 81 E HN 0.468 8.837 8.360 0.014 0.000 0.477 82 T N 2.161 116.708 114.554 -0.012 0.000 2.746 82 T HA -0.251 nan 4.350 nan 0.000 0.267 82 T C 1.902 176.585 174.700 -0.028 0.000 1.039 82 T CA 4.780 66.870 62.100 -0.016 0.000 1.142 82 T CB -0.706 68.154 68.868 -0.012 0.000 0.866 82 T HN -0.266 8.160 8.240 -0.006 -0.191 0.444 83 I N 0.986 121.531 120.570 -0.042 0.000 2.179 83 I HA -0.431 nan 4.170 nan 0.000 0.242 83 I C 1.287 177.345 176.117 -0.098 0.000 1.088 83 I CA 3.986 65.239 61.300 -0.078 0.000 1.357 83 I CB -0.316 37.619 38.000 -0.109 0.000 1.051 83 I HN -0.688 7.648 8.210 -0.032 -0.145 0.409 84 V N 0.179 120.046 119.914 -0.079 0.000 2.407 84 V HA -0.510 nan 4.120 nan 0.000 0.248 84 V C 2.239 178.303 176.094 -0.050 0.000 1.055 84 V CA 4.695 66.954 62.300 -0.068 0.000 1.049 84 V CB -1.169 30.661 31.823 0.011 0.000 0.662 84 V HN -0.509 7.651 8.190 -0.052 0.000 0.455 85 E N -1.425 118.755 120.200 -0.034 0.000 2.110 85 E HA -0.390 nan 4.350 nan 0.000 0.193 85 E C 2.656 179.252 176.600 -0.007 0.000 0.988 85 E CA 3.132 59.520 56.400 -0.021 0.000 0.804 85 E CB -0.962 28.728 29.700 -0.016 0.000 0.745 85 E HN 0.386 8.539 8.360 -0.031 0.189 0.458 86 N N 0.695 119.385 118.700 -0.017 0.000 2.142 86 N HA -0.252 nan 4.740 nan 0.000 0.186 86 N C 2.422 177.932 175.510 0.000 0.000 1.023 86 N CA 2.740 55.789 53.050 -0.001 0.000 0.852 86 N CB 0.052 38.529 38.487 -0.016 0.000 0.998 86 N HN -0.218 8.051 8.380 -0.031 0.092 0.424 87 L N 0.967 122.155 121.223 -0.058 0.000 2.012 87 L HA -0.364 nan 4.340 nan 0.000 0.210 87 L C 1.303 178.174 176.870 0.003 0.000 1.073 87 L CA 3.614 58.398 54.840 -0.093 0.000 0.748 87 L CB -0.077 41.836 42.059 -0.244 0.000 0.891 87 L HN 0.178 8.357 8.230 -0.084 0.000 0.431 88 L N -3.219 118.016 121.223 0.020 0.000 2.141 88 L HA -0.392 nan 4.340 nan 0.000 0.209 88 L C 1.968 179.023 176.870 0.308 0.000 1.094 88 L CA 2.894 57.810 54.840 0.126 0.000 0.763 88 L CB -0.649 41.384 42.059 -0.044 0.000 0.908 88 L HN -0.115 8.099 8.230 -0.026 0.000 0.437 89 A N -0.367 122.567 122.820 0.191 0.000 1.877 89 A HA -0.435 nan 4.320 nan 0.000 0.216 89 A C 1.735 179.481 177.584 0.271 0.000 1.186 89 A CA 3.385 55.551 52.037 0.216 0.000 0.620 89 A CB -1.074 18.001 19.000 0.126 0.000 0.822 89 A HN -0.060 8.073 8.150 0.108 0.082 0.443 90 N N -1.602 117.218 118.700 0.201 0.000 2.043 90 N HA -0.268 nan 4.740 nan 0.000 0.193 90 N C 2.265 177.899 175.510 0.207 0.000 1.037 90 N CA 3.207 56.370 53.050 0.188 0.000 0.851 90 N CB 0.074 38.630 38.487 0.115 0.000 1.027 90 N HN -0.215 8.253 8.380 0.146 0.000 0.422 91 V N 0.515 120.571 119.914 0.237 0.000 2.282 91 V HA -0.454 nan 4.120 nan 0.000 0.249 91 V C 1.681 177.915 176.094 0.232 0.000 1.057 91 V CA 4.649 67.107 62.300 0.264 0.000 1.032 91 V CB -0.911 31.132 31.823 0.367 0.000 0.645 91 V HN -0.091 8.229 8.190 0.217 0.000 0.447 92 Y N -0.479 119.919 120.300 0.163 0.000 2.097 92 Y HA -0.572 nan 4.550 nan 0.000 0.282 92 Y C 1.593 177.492 175.900 -0.001 0.000 1.152 92 Y CA 3.912 61.984 58.100 -0.046 0.000 1.136 92 Y CB -0.087 38.371 38.460 -0.003 0.000 0.975 92 Y HN -0.172 8.417 8.280 0.515 0.000 0.498 93 H N -1.209 117.860 119.070 -0.000 0.000 2.387 93 H HA -0.496 nan 4.556 nan 0.000 0.299 93 H C 2.345 177.452 175.328 -0.367 0.000 1.099 93 H CA 2.853 58.795 56.048 -0.176 0.000 1.315 93 H CB 0.390 30.135 29.762 -0.028 0.000 1.380 93 H HN -0.037 8.465 8.280 0.369 0.000 0.513 94 Q N -0.802 118.907 119.800 -0.151 0.000 2.137 94 Q HA -0.190 nan 4.340 nan 0.000 0.198 94 Q C 2.102 178.061 176.000 -0.069 0.000 0.960 94 Q CA 1.948 57.685 55.803 -0.110 0.000 0.847 94 Q CB -0.598 28.167 28.738 0.044 0.000 0.915 94 Q HN -0.303 7.960 8.270 0.005 0.010 0.448 95 I N 0.322 120.846 120.570 -0.076 0.000 2.248 95 I HA -0.656 nan 4.170 nan 0.000 0.248 95 I C 1.680 177.791 176.117 -0.011 0.000 1.107 95 I CA 4.099 65.396 61.300 -0.005 0.000 1.373 95 I CB -0.409 37.504 38.000 -0.145 0.000 1.055 95 I HN 0.313 8.473 8.210 -0.082 0.000 0.418 96 N N -0.407 118.168 118.700 -0.209 0.000 2.084 96 N HA -0.354 nan 4.740 nan 0.000 0.190 96 N C 1.706 177.139 175.510 -0.127 0.000 1.030 96 N CA 3.355 56.279 53.050 -0.210 0.000 0.849 96 N CB -0.199 38.114 38.487 -0.290 0.000 1.012 96 N HN -0.491 7.696 8.380 -0.303 0.011 0.423 97 H N 0.805 119.840 119.070 -0.058 0.000 2.352 97 H HA -0.331 nan 4.556 nan 0.000 0.299 97 H C 2.805 178.060 175.328 -0.122 0.000 1.097 97 H CA 3.128 59.127 56.048 -0.082 0.000 1.311 97 H CB 0.098 29.800 29.762 -0.100 0.000 1.377 97 H HN -0.672 7.351 8.280 -0.427 0.000 0.504 98 L N -1.758 119.475 121.223 0.017 0.000 2.042 98 L HA -0.468 nan 4.340 nan 0.000 0.210 98 L C 1.544 178.248 176.870 -0.276 0.000 1.076 98 L CA 3.336 58.117 54.840 -0.097 0.000 0.749 98 L CB -0.420 41.646 42.059 0.012 0.000 0.893 98 L HN -0.010 8.253 8.230 0.056 0.000 0.432 99 K N -0.863 119.359 120.400 -0.297 0.000 2.026 99 K HA -0.408 nan 4.320 nan 0.000 0.208 99 K C 2.181 178.650 176.600 -0.219 0.000 1.048 99 K CA 3.871 59.933 56.287 -0.375 0.000 0.929 99 K CB -0.180 32.215 32.500 -0.175 0.000 0.713 99 K HN -0.184 7.894 8.250 -0.152 0.081 0.439 100 T N 1.959 116.437 114.554 -0.127 0.000 2.665 100 T HA -0.321 nan 4.350 nan 0.000 0.268 100 T C 2.569 177.205 174.700 -0.106 0.000 1.035 100 T CA 4.592 66.642 62.100 -0.083 0.000 1.151 100 T CB -0.310 68.541 68.868 -0.028 0.000 0.862 100 T HN 0.018 8.198 8.240 -0.101 0.000 0.438 101 V N 1.539 121.363 119.914 -0.150 0.000 2.379 101 V HA -0.246 nan 4.120 nan 0.000 0.245 101 V C 1.525 177.529 176.094 -0.150 0.000 1.044 101 V CA 3.833 66.017 62.300 -0.193 0.000 1.036 101 V CB -0.887 30.725 31.823 -0.352 0.000 0.664 101 V HN -0.444 7.655 8.190 -0.151 0.000 0.453 102 L N -2.032 119.085 121.223 -0.178 0.000 2.083 102 L HA -0.456 nan 4.340 nan 0.000 0.209 102 L C 2.673 179.489 176.870 -0.090 0.000 1.083 102 L CA 3.038 57.798 54.840 -0.133 0.000 0.752 102 L CB -0.519 41.388 42.059 -0.254 0.000 0.899 102 L HN 0.118 8.208 8.230 -0.234 0.000 0.433 103 E N -1.773 118.362 120.200 -0.108 0.000 2.153 103 E HA -0.308 nan 4.350 nan 0.000 0.194 103 E C 2.886 179.467 176.600 -0.033 0.000 0.988 103 E CA 2.761 59.122 56.400 -0.065 0.000 0.811 103 E CB -0.478 29.183 29.700 -0.066 0.000 0.746 103 E HN 0.008 8.265 8.360 -0.145 0.016 0.466 104 E N -0.810 119.371 120.200 -0.031 0.000 2.077 104 E HA -0.211 nan 4.350 nan 0.000 0.193 104 E C 1.196 177.804 176.600 0.013 0.000 0.989 104 E CA 2.213 58.609 56.400 -0.007 0.000 0.800 104 E CB -0.054 29.643 29.700 -0.006 0.000 0.746 104 E HN -0.536 7.659 8.360 -0.050 0.135 0.452 105 K N -2.593 117.823 120.400 0.025 0.000 2.726 105 K HA 0.255 nan 4.320 nan 0.000 0.209 105 K C 0.241 176.858 176.600 0.028 0.000 1.082 105 K CA -1.261 55.048 56.287 0.036 0.000 1.081 105 K CB 0.082 32.619 32.500 0.061 0.000 0.830 105 K HN -0.523 7.741 8.250 0.023 0.000 0.470 106 L N 0.569 121.800 121.223 0.014 0.000 2.137 106 L HA -0.405 nan 4.340 nan 0.000 0.213 106 L C 0.334 177.218 176.870 0.024 0.000 1.085 106 L CA 3.370 58.218 54.840 0.013 0.000 0.760 106 L CB 0.104 42.164 42.059 0.002 0.000 0.893 106 L HN -0.618 7.423 8.230 0.006 0.192 0.434 107 E N -3.740 116.474 120.200 0.022 0.000 2.385 107 E HA -0.186 nan 4.350 nan 0.000 0.194 107 E C 0.521 177.138 176.600 0.028 0.000 1.013 107 E CA 1.572 57.987 56.400 0.025 0.000 0.866 107 E CB -0.837 28.875 29.700 0.019 0.000 0.832 107 E HN 0.184 8.527 8.360 0.019 0.028 0.500 108 K N -1.354 119.062 120.400 0.028 0.000 2.486 108 K HA -0.056 nan 4.320 nan 0.000 0.194 108 K C -0.470 176.147 176.600 0.029 0.000 1.033 108 K CA -0.067 56.236 56.287 0.026 0.000 1.004 108 K CB -0.162 32.354 32.500 0.026 0.000 0.798 108 K HN -0.308 7.841 8.250 0.028 0.118 0.495 109 E N -0.827 119.395 120.200 0.036 0.000 2.214 109 E HA 0.093 nan 4.350 nan 0.000 0.274 109 E C -0.920 175.711 176.600 0.052 0.000 0.977 109 E CA -0.699 55.724 56.400 0.039 0.000 0.827 109 E CB 0.982 30.707 29.700 0.042 0.000 1.130 109 E HN -0.705 7.609 8.360 0.037 0.068 0.394 110 D N 0.259 120.691 120.400 0.052 0.000 2.340 110 D HA 0.177 nan 4.640 nan 0.000 0.240 110 D C -0.842 175.524 176.300 0.110 0.000 1.001 110 D CA -0.942 53.109 54.000 0.085 0.000 0.888 110 D CB 2.419 43.260 40.800 0.068 0.000 1.310 110 D HN 0.164 8.555 8.370 0.035 0.000 0.474 111 F N 1.940 121.894 119.950 0.006 0.000 2.518 111 F HA -0.099 nan 4.527 nan 0.000 0.375 111 F C -0.618 175.182 175.800 -0.000 0.000 1.097 111 F CA 0.984 58.987 58.000 0.005 0.000 1.108 111 F CB 0.318 39.321 39.000 0.005 0.000 1.078 111 F HN -0.009 8.460 8.300 0.281 0.000 0.564 112 T N 4.597 118.957 114.554 -0.323 0.000 2.942 112 T HA 0.315 nan 4.350 nan 0.000 0.289 112 T C -0.017 174.439 174.700 -0.405 0.000 1.044 112 T CA -2.071 59.879 62.100 -0.251 0.000 1.023 112 T CB 3.060 71.848 68.868 -0.132 0.000 1.123 112 T HN -0.166 7.866 8.240 -0.347 0.000 0.512 113 R N 0.615 120.966 120.500 -0.248 0.000 2.148 113 R HA -0.146 nan 4.340 nan 0.000 0.223 113 R C 2.171 178.350 176.300 -0.201 0.000 1.088 113 R CA 2.689 58.653 56.100 -0.226 0.000 0.985 113 R CB -0.277 29.953 30.300 -0.116 0.000 0.880 113 R HN 0.634 8.810 8.270 -0.156 0.000 0.451 114 G N -1.676 107.025 108.800 -0.165 0.000 2.402 114 G HA2 -0.252 nan 3.960 nan 0.000 0.216 114 G HA3 -0.252 nan 3.960 nan 0.000 0.216 114 G C 1.088 175.903 174.900 -0.142 0.000 1.162 114 G CA 1.484 46.505 45.100 -0.130 0.000 0.777 114 G HN 0.397 8.577 8.290 -0.152 0.019 0.539 115 K N 2.028 122.320 120.400 -0.180 0.000 2.062 115 K HA -0.216 nan 4.320 nan 0.000 0.205 115 K C 1.983 178.455 176.600 -0.214 0.000 1.051 115 K CA 2.727 58.916 56.287 -0.162 0.000 0.941 115 K CB -0.102 32.303 32.500 -0.159 0.000 0.719 115 K HN -0.789 7.259 8.250 -0.205 0.079 0.440 116 L N 0.440 121.446 121.223 -0.363 0.000 1.970 116 L HA -0.393 nan 4.340 nan 0.000 0.212 116 L C 1.878 178.602 176.870 -0.243 0.000 1.071 116 L CA 3.381 58.024 54.840 -0.329 0.000 0.751 116 L CB 0.103 41.901 42.059 -0.436 0.000 0.889 116 L HN 0.222 8.171 8.230 -0.469 0.000 0.432 117 M N -3.600 115.828 119.600 -0.287 0.000 2.213 117 M HA -0.291 nan 4.480 nan 0.000 0.263 117 M C 2.936 178.892 176.300 -0.574 0.000 1.062 117 M CA 1.307 56.315 55.300 -0.486 0.000 1.105 117 M CB -1.827 30.559 32.600 -0.357 0.000 1.385 117 M HN 0.074 8.099 8.290 -0.261 0.109 0.417 118 S N 0.067 115.620 115.700 -0.245 0.000 2.357 118 S HA -0.238 nan 4.470 nan 0.000 0.221 118 S C 2.194 176.763 174.600 -0.052 0.000 1.031 118 S CA 3.655 61.797 58.200 -0.096 0.000 0.982 118 S CB -0.304 62.894 63.200 -0.004 0.000 0.853 118 S HN -0.243 7.851 8.310 -0.196 0.099 0.458 119 S N 2.489 118.157 115.700 -0.053 0.000 2.356 119 S HA -0.226 nan 4.470 nan 0.000 0.223 119 S C 2.016 176.626 174.600 0.017 0.000 1.032 119 S CA 3.129 61.334 58.200 0.008 0.000 1.005 119 S CB -0.288 62.922 63.200 0.017 0.000 0.867 119 S HN -0.312 7.947 8.310 -0.085 0.000 0.449 120 L N 0.760 121.952 121.223 -0.052 0.000 2.027 120 L HA -0.398 nan 4.340 nan 0.000 0.206 120 L C 1.996 178.919 176.870 0.088 0.000 1.074 120 L CA 3.370 58.208 54.840 -0.004 0.000 0.745 120 L CB -0.364 41.669 42.059 -0.044 0.000 0.898 120 L HN -0.221 7.939 8.230 -0.117 0.000 0.433 121 H N -1.457 117.633 119.070 0.034 0.000 2.387 121 H HA -0.258 nan 4.556 nan 0.000 0.299 121 H C 3.055 178.415 175.328 0.053 0.000 1.099 121 H CA 2.351 58.415 56.048 0.026 0.000 1.315 121 H CB -0.575 29.180 29.762 -0.013 0.000 1.380 121 H HN -0.359 7.717 8.280 -0.340 0.000 0.513 122 L N -1.168 120.166 121.223 0.185 0.000 2.056 122 L HA -0.386 nan 4.340 nan 0.000 0.207 122 L C 1.761 178.814 176.870 0.305 0.000 1.078 122 L CA 2.947 57.917 54.840 0.216 0.000 0.749 122 L CB -0.463 41.740 42.059 0.239 0.000 0.901 122 L HN 0.001 8.315 8.230 0.139 0.000 0.433 123 K N -0.588 119.948 120.400 0.228 0.000 2.063 123 K HA -0.396 nan 4.320 nan 0.000 0.208 123 K C 2.837 179.547 176.600 0.184 0.000 1.048 123 K CA 3.778 60.189 56.287 0.207 0.000 0.928 123 K CB -0.293 32.286 32.500 0.132 0.000 0.713 123 K HN 0.159 8.513 8.250 0.173 0.000 0.442 124 R N -2.026 118.569 120.500 0.159 0.000 2.115 124 R HA -0.267 nan 4.340 nan 0.000 0.226 124 R C 2.334 178.699 176.300 0.109 0.000 1.100 124 R CA 3.098 59.272 56.100 0.122 0.000 0.980 124 R CB -0.114 30.256 30.300 0.117 0.000 0.875 124 R HN -0.114 8.257 8.270 0.168 0.000 0.445 125 Y N 2.118 122.396 120.300 -0.036 0.000 2.109 125 Y HA -0.422 nan 4.550 nan 0.000 0.285 125 Y C 1.633 177.422 175.900 -0.185 0.000 1.131 125 Y CA 3.634 61.641 58.100 -0.156 0.000 1.121 125 Y CB -0.172 38.100 38.460 -0.312 0.000 0.987 125 Y HN -0.336 7.984 8.280 0.217 0.091 0.495 126 Y N -2.816 117.366 120.300 -0.196 0.000 2.333 126 Y HA -0.368 nan 4.550 nan 0.000 0.290 126 Y C 2.485 178.279 175.900 -0.177 0.000 1.144 126 Y CA 3.477 61.397 58.100 -0.300 0.000 1.228 126 Y CB -0.966 37.440 38.460 -0.091 0.000 0.985 126 Y HN -0.204 8.036 8.280 -0.066 0.000 0.542 127 G N -0.993 107.839 108.800 0.053 0.000 2.453 127 G HA2 -0.411 nan 3.960 nan 0.000 0.215 127 G HA3 -0.411 nan 3.960 nan 0.000 0.215 127 G C 1.140 176.061 174.900 0.036 0.000 1.201 127 G CA 1.980 47.115 45.100 0.058 0.000 0.784 127 G HN 0.145 8.444 8.290 0.090 0.044 0.545 128 R N 1.757 122.261 120.500 0.006 0.000 2.105 128 R HA -0.369 nan 4.340 nan 0.000 0.239 128 R C 2.727 179.092 176.300 0.108 0.000 1.135 128 R CA 3.211 59.357 56.100 0.077 0.000 0.967 128 R CB -0.228 30.148 30.300 0.126 0.000 0.861 128 R HN -0.198 7.989 8.270 -0.015 0.074 0.442 129 I N -0.023 120.435 120.570 -0.186 0.000 2.142 129 I HA -0.506 nan 4.170 nan 0.000 0.240 129 I C 1.823 177.863 176.117 -0.129 0.000 1.078 129 I CA 3.940 64.995 61.300 -0.409 0.000 1.343 129 I CB -0.315 37.284 38.000 -0.668 0.000 1.046 129 I HN -0.294 7.654 8.210 -0.298 0.083 0.405 130 L N -1.581 119.599 121.223 -0.072 0.000 2.042 130 L HA -0.525 nan 4.340 nan 0.000 0.210 130 L C 2.034 178.896 176.870 -0.013 0.000 1.076 130 L CA 3.474 58.289 54.840 -0.040 0.000 0.749 130 L CB -0.576 41.493 42.059 0.016 0.000 0.893 130 L HN 0.043 8.232 8.230 -0.067 0.000 0.432 131 H N -0.329 118.726 119.070 -0.025 0.000 2.387 131 H HA -0.394 nan 4.556 nan 0.000 0.299 131 H C 1.912 177.221 175.328 -0.032 0.000 1.090 131 H CA 4.481 60.518 56.048 -0.019 0.000 1.332 131 H CB 0.566 30.341 29.762 0.022 0.000 1.386 131 H HN 0.097 8.480 8.280 0.172 0.000 0.516 132 Y N 0.653 120.957 120.300 0.007 0.000 2.242 132 Y HA -0.311 nan 4.550 nan 0.000 0.291 132 Y C 1.915 177.656 175.900 -0.265 0.000 1.137 132 Y CA 3.585 61.661 58.100 -0.038 0.000 1.181 132 Y CB -0.135 38.433 38.460 0.180 0.000 0.989 132 Y HN -0.444 7.902 8.280 0.302 0.115 0.527 133 L N -1.341 119.674 121.223 -0.346 0.000 2.027 133 L HA -0.544 nan 4.340 nan 0.000 0.206 133 L C 1.721 177.947 176.870 -1.073 0.000 1.074 133 L CA 3.241 57.651 54.840 -0.717 0.000 0.745 133 L CB -0.358 41.303 42.059 -0.663 0.000 0.898 133 L HN -0.280 7.861 8.230 -0.149 0.000 0.433 134 K N -0.651 119.228 120.400 -0.869 0.000 2.009 134 K HA -0.408 nan 4.320 nan 0.000 0.210 134 K C 2.631 178.851 176.600 -0.634 0.000 1.049 134 K CA 3.499 59.304 56.287 -0.803 0.000 0.929 134 K CB -0.102 32.165 32.500 -0.389 0.000 0.714 134 K HN -0.329 7.585 8.250 -0.560 0.000 0.440 135 A N -0.387 122.085 122.820 -0.580 0.000 1.908 135 A HA -0.161 nan 4.320 nan 0.000 0.218 135 A C 1.698 179.022 177.584 -0.432 0.000 1.181 135 A CA 2.826 54.592 52.037 -0.452 0.000 0.627 135 A CB -0.459 18.305 19.000 -0.395 0.000 0.818 135 A HN 0.010 7.791 8.150 -0.614 0.000 0.445 136 K N -3.898 116.150 120.400 -0.587 0.000 2.522 136 K HA 0.074 nan 4.320 nan 0.000 0.194 136 K C -0.702 175.647 176.600 -0.419 0.000 1.026 136 K CA -1.442 54.531 56.287 -0.524 0.000 1.119 136 K CB -0.890 31.177 32.500 -0.723 0.000 0.856 136 K HN -0.582 7.236 8.250 -0.711 0.006 0.513 137 E N -3.188 116.740 120.200 -0.453 0.000 2.494 137 E HA -0.477 nan 4.350 nan 0.000 0.249 137 E C -0.624 175.898 176.600 -0.129 0.000 1.184 137 E CA 0.928 57.161 56.400 -0.278 0.000 0.727 137 E CB -2.181 27.458 29.700 -0.102 0.000 1.281 137 E HN -0.110 7.730 8.360 -0.506 0.216 0.405 138 Y N -7.377 112.812 120.300 -0.185 0.000 3.234 138 Y HA -0.513 nan 4.550 nan 0.000 0.207 138 Y C -1.048 174.864 175.900 0.021 0.000 1.316 138 Y CA 0.305 58.327 58.100 -0.130 0.000 1.309 138 Y CB -2.998 35.486 38.460 0.039 0.000 1.408 138 Y HN 0.306 7.971 8.280 -0.968 0.034 0.544 139 S N -0.794 114.903 115.700 -0.005 0.000 2.608 139 S HA -0.111 nan 4.470 nan 0.000 0.261 139 S C 0.990 175.711 174.600 0.202 0.000 1.314 139 S CA 0.391 58.631 58.200 0.067 0.000 0.992 139 S CB 1.525 64.715 63.200 -0.018 0.000 0.935 139 S HN -0.873 7.327 8.310 -0.183 0.000 0.564 140 H N 3.266 122.355 119.070 0.032 0.000 2.423 140 H HA -0.150 nan 4.556 nan 0.000 0.297 140 H C 1.555 176.915 175.328 0.055 0.000 1.075 140 H CA 3.153 59.193 56.048 -0.013 0.000 1.342 140 H CB -0.278 29.441 29.762 -0.072 0.000 1.395 140 H HN 0.627 9.019 8.280 0.186 0.000 0.530 141 c N -2.737 115.934 118.600 0.119 0.000 2.481 141 c HA 0.002 nan 4.570 nan 0.000 0.275 141 c C 1.411 175.584 174.090 0.138 0.000 1.419 141 c CA 2.072 58.438 56.329 0.062 0.000 1.773 141 c CB -1.980 40.540 42.510 0.016 0.000 1.862 141 c HN 0.233 8.514 8.230 0.104 0.011 0.530 142 A N 0.811 123.695 122.820 0.107 0.000 1.911 142 A HA -0.048 nan 4.320 nan 0.000 0.212 142 A C 1.245 178.945 177.584 0.194 0.000 1.189 142 A CA 2.602 54.706 52.037 0.111 0.000 0.639 142 A CB -0.740 18.085 19.000 -0.290 0.000 0.839 142 A HN -0.471 7.571 8.150 0.074 0.152 0.449 143 W N -2.225 119.141 121.300 0.111 0.000 2.350 143 W HA -0.427 nan 4.660 nan 0.000 0.289 143 W C 2.252 178.960 176.519 0.315 0.000 1.215 143 W CA 3.960 61.383 57.345 0.130 0.000 1.236 143 W CB -0.003 29.383 29.460 -0.123 0.000 1.130 143 W HN -0.168 8.173 8.180 0.268 0.000 0.541 144 T N 1.838 116.708 114.554 0.527 0.000 2.737 144 T HA -0.364 nan 4.350 nan 0.000 0.265 144 T C 1.662 176.568 174.700 0.344 0.000 1.038 144 T CA 5.273 67.643 62.100 0.449 0.000 1.144 144 T CB -0.633 68.392 68.868 0.263 0.000 0.866 144 T HN -0.481 7.997 8.240 0.431 0.021 0.434 145 I N 0.400 121.148 120.570 0.296 0.000 2.286 145 I HA -0.436 nan 4.170 nan 0.000 0.248 145 I C 1.450 177.718 176.117 0.252 0.000 1.115 145 I CA 4.049 65.497 61.300 0.248 0.000 1.392 145 I CB -0.137 38.009 38.000 0.243 0.000 1.065 145 I HN -0.621 7.771 8.210 0.303 0.000 0.418 146 V N -0.309 119.760 119.914 0.259 0.000 2.379 146 V HA -0.440 nan 4.120 nan 0.000 0.245 146 V C 1.637 177.897 176.094 0.277 0.000 1.044 146 V CA 4.153 66.545 62.300 0.154 0.000 1.036 146 V CB -1.053 30.768 31.823 -0.004 0.000 0.664 146 V HN 0.120 8.412 8.190 0.302 0.079 0.453 147 R N -0.146 120.613 120.500 0.432 0.000 2.083 147 R HA -0.380 nan 4.340 nan 0.000 0.237 147 R C 1.908 178.309 176.300 0.169 0.000 1.137 147 R CA 3.756 60.096 56.100 0.399 0.000 0.951 147 R CB -0.073 30.452 30.300 0.375 0.000 0.851 147 R HN -0.047 8.430 8.270 0.525 0.108 0.434 148 V N -0.860 119.139 119.914 0.141 0.000 2.407 148 V HA -0.412 nan 4.120 nan 0.000 0.248 148 V C 2.190 178.355 176.094 0.118 0.000 1.055 148 V CA 4.122 66.464 62.300 0.070 0.000 1.049 148 V CB -0.972 30.913 31.823 0.104 0.000 0.662 148 V HN -0.181 8.131 8.190 0.204 0.000 0.455 149 E N -0.202 120.100 120.200 0.170 0.000 2.051 149 E HA -0.281 nan 4.350 nan 0.000 0.192 149 E C 2.189 178.932 176.600 0.238 0.000 0.991 149 E CA 2.737 59.254 56.400 0.194 0.000 0.799 149 E CB -0.365 29.382 29.700 0.078 0.000 0.748 149 E HN -0.675 7.695 8.360 0.179 0.098 0.449 150 I N -0.294 120.430 120.570 0.257 0.000 2.315 150 I HA -0.363 nan 4.170 nan 0.000 0.248 150 I C 2.192 178.515 176.117 0.344 0.000 1.117 150 I CA 2.192 63.705 61.300 0.354 0.000 1.404 150 I CB -1.042 37.238 38.000 0.467 0.000 1.071 150 I HN -0.033 8.322 8.210 0.243 0.000 0.419 151 L N -1.137 120.177 121.223 0.151 0.000 2.083 151 L HA -0.462 nan 4.340 nan 0.000 0.209 151 L C 2.162 179.143 176.870 0.184 0.000 1.083 151 L CA 3.322 58.189 54.840 0.044 0.000 0.752 151 L CB -0.644 41.235 42.059 -0.300 0.000 0.899 151 L HN 0.207 8.490 8.230 0.089 0.000 0.433 152 R N -1.564 119.039 120.500 0.173 0.000 2.115 152 R HA -0.377 nan 4.340 nan 0.000 0.230 152 R C 2.220 178.648 176.300 0.212 0.000 1.111 152 R CA 3.288 59.475 56.100 0.146 0.000 0.976 152 R CB -0.428 29.978 30.300 0.177 0.000 0.870 152 R HN -0.166 8.111 8.270 0.160 0.089 0.445 153 N N -0.664 118.254 118.700 0.363 0.000 2.120 153 N HA -0.288 nan 4.740 nan 0.000 0.188 153 N C 2.324 178.000 175.510 0.277 0.000 1.024 153 N CA 3.365 56.675 53.050 0.434 0.000 0.852 153 N CB 0.046 38.753 38.487 0.366 0.000 1.003 153 N HN -0.319 8.137 8.380 0.345 0.132 0.424 154 F N -1.261 118.794 119.950 0.176 0.000 2.365 154 F HA -0.312 nan 4.527 nan 0.000 0.300 154 F C 1.335 177.170 175.800 0.059 0.000 1.090 154 F CA 3.511 61.577 58.000 0.110 0.000 1.408 154 F CB -0.169 38.869 39.000 0.063 0.000 1.060 154 F HN 0.023 8.527 8.300 0.497 0.094 0.534 155 Y N 0.841 121.148 120.300 0.011 0.000 2.224 155 Y HA -0.497 nan 4.550 nan 0.000 0.289 155 Y C 0.865 176.654 175.900 -0.186 0.000 1.146 155 Y CA 4.010 62.011 58.100 -0.165 0.000 1.182 155 Y CB -0.269 37.951 38.460 -0.401 0.000 0.983 155 Y HN -0.468 7.785 8.280 0.211 0.153 0.524 156 F N -2.716 117.337 119.950 0.172 0.000 2.293 156 F HA -0.259 nan 4.527 nan 0.000 0.297 156 F C 1.941 177.713 175.800 -0.046 0.000 1.089 156 F CA 3.193 61.224 58.000 0.051 0.000 1.377 156 F CB -0.415 38.643 39.000 0.096 0.000 1.051 156 F HN -0.735 7.407 8.300 -0.109 0.093 0.511 157 I N -0.000 120.626 120.570 0.094 0.000 2.286 157 I HA -0.679 nan 4.170 nan 0.000 0.248 157 I C 1.788 177.917 176.117 0.020 0.000 1.115 157 I CA 4.279 65.571 61.300 -0.014 0.000 1.392 157 I CB -0.710 37.154 38.000 -0.226 0.000 1.065 157 I HN -0.154 8.043 8.210 0.116 0.083 0.418 158 N N -0.466 118.244 118.700 0.018 0.000 2.058 158 N HA -0.390 nan 4.740 nan 0.000 0.191 158 N C 2.038 177.517 175.510 -0.052 0.000 1.037 158 N CA 3.624 56.666 53.050 -0.013 0.000 0.848 158 N CB -0.180 38.264 38.487 -0.072 0.000 1.021 158 N HN 0.024 8.408 8.380 0.022 0.009 0.422 159 R N -0.014 120.422 120.500 -0.106 0.000 2.096 159 R HA -0.296 nan 4.340 nan 0.000 0.240 159 R C 3.155 179.527 176.300 0.120 0.000 1.139 159 R CA 3.042 59.124 56.100 -0.030 0.000 0.952 159 R CB -0.052 30.246 30.300 -0.003 0.000 0.854 159 R HN -0.670 7.483 8.270 -0.196 0.000 0.436 160 L N -1.967 119.334 121.223 0.129 0.000 2.093 160 L HA -0.256 nan 4.340 nan 0.000 0.208 160 L C 2.164 179.148 176.870 0.190 0.000 1.085 160 L CA 2.716 57.664 54.840 0.179 0.000 0.755 160 L CB -0.239 41.785 42.059 -0.059 0.000 0.904 160 L HN -0.046 8.227 8.230 0.071 0.000 0.435 161 T N 0.560 115.165 114.554 0.085 0.000 2.977 161 T HA -0.184 nan 4.350 nan 0.000 0.271 161 T C 2.166 176.888 174.700 0.037 0.000 1.105 161 T CA 4.401 66.541 62.100 0.068 0.000 1.116 161 T CB -0.815 68.079 68.868 0.044 0.000 0.878 161 T HN 0.184 8.375 8.240 0.054 0.081 0.509 162 G N 0.658 109.435 108.800 -0.037 0.000 2.744 162 G HA2 -0.051 nan 3.960 nan 0.000 0.211 162 G HA3 -0.051 nan 3.960 nan 0.000 0.211 162 G C -0.379 174.334 174.900 -0.312 0.000 1.143 162 G CA 0.932 45.915 45.100 -0.195 0.000 0.788 162 G HN -0.406 7.719 8.290 -0.012 0.158 0.534 163 Y N -3.551 116.777 120.300 0.048 0.000 2.458 163 Y HA 0.086 nan 4.550 nan 0.000 0.256 163 Y C -0.351 175.584 175.900 0.058 0.000 1.159 163 Y CA -1.079 57.053 58.100 0.053 0.000 1.261 163 Y CB 0.714 39.221 38.460 0.077 0.000 1.119 163 Y HN -0.415 7.783 8.280 0.172 0.185 0.524 164 L N 2.045 123.385 121.223 0.196 0.000 2.480 164 L HA -0.011 nan 4.340 nan 0.000 0.243 164 L C -1.534 175.469 176.870 0.222 0.000 1.315 164 L CA -0.291 54.707 54.840 0.264 0.000 1.231 164 L CB -2.475 39.719 42.059 0.224 0.000 1.444 164 L HN -0.876 7.255 8.230 0.138 0.181 0.409 165 R N -1.455 119.137 120.500 0.152 0.000 2.734 165 R HA 0.179 nan 4.340 nan 0.000 0.271 165 R C -1.928 174.406 176.300 0.056 0.000 1.021 165 R CA -1.158 55.009 56.100 0.112 0.000 0.893 165 R CB 2.916 33.250 30.300 0.056 0.000 1.244 165 R HN -0.312 7.959 8.270 0.094 0.055 0.464 166 N N 0.000 118.742 118.700 0.070 0.000 1.763 166 N HA 0.000 nan 4.740 nan 0.000 0.220 166 N CA 0.000 53.074 53.050 0.040 0.000 0.885 166 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 166 N HN 0.000 8.590 8.380 0.086 -0.159 0.667