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 3d1m_1_A DATA FIRST_RESID 41 DATA SEQUENCE TPLAYKQFIP NVAEKTLGAS GRYEGKITRN SERFKELTPN YNPDIIFKDE DATA SEQUENCE ENTGADRLMT QRCKDKLNAL AISVMNQWPG VKLRVTEGWD EDGHHSEESL DATA SEQUENCE HYEGRAVDIT TSDRDRSKYG MLARLAVEAG FDWVYYESKA HIHCSVKA 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 41 T HA 0.000 nan 4.350 nan 0.000 0.228 41 T C 0.000 174.729 174.700 0.048 0.000 1.109 41 T CA 0.000 62.119 62.100 0.031 0.000 1.349 41 T CB 0.000 68.883 68.868 0.025 0.000 0.612 42 P HA 0.483 nan 4.420 nan 0.000 0.275 42 P C -0.667 176.700 177.300 0.111 0.000 1.228 42 P CA -0.540 62.620 63.100 0.100 0.000 0.786 42 P CB 0.573 32.347 31.700 0.123 0.000 0.927 43 L N 1.673 122.987 121.223 0.152 0.000 2.439 43 L HA 0.526 4.866 4.340 0.001 0.000 0.261 43 L C 0.968 178.018 176.870 0.301 0.000 1.153 43 L CA -0.030 54.924 54.840 0.190 0.000 0.808 43 L CB 0.153 42.335 42.059 0.206 0.000 1.126 43 L HN 0.492 nan 8.230 nan 0.000 0.460 44 A N 0.819 123.735 122.820 0.159 0.000 2.313 44 A HA 0.489 4.810 4.320 0.001 0.000 0.323 44 A C -1.182 176.215 177.584 -0.311 0.000 1.133 44 A CA -0.543 51.485 52.037 -0.015 0.000 0.847 44 A CB 0.292 19.266 19.000 -0.045 0.000 1.308 44 A HN 0.537 nan 8.150 nan 0.000 0.475 45 Y N 1.003 120.782 120.300 -0.868 0.000 2.717 45 Y HA 0.194 4.744 4.550 0.001 0.000 0.330 45 Y C 0.868 176.563 175.900 -0.342 0.000 1.217 45 Y CA 1.085 58.608 58.100 -0.963 0.000 1.506 45 Y CB 0.261 38.299 38.460 -0.704 0.000 1.268 45 Y HN 0.790 nan 8.280 nan 0.000 0.561 46 K N 1.731 121.766 120.400 -0.609 0.000 3.548 46 K HA -0.285 4.035 4.320 0.001 0.000 0.296 46 K C -0.041 176.598 176.600 0.065 0.000 1.324 46 K CA 1.272 57.359 56.287 -0.334 0.000 0.976 46 K CB -1.358 30.809 32.500 -0.556 0.000 1.294 46 K HN 0.930 nan 8.250 nan 0.000 0.464 47 Q N 0.238 120.035 119.800 -0.005 0.000 2.299 47 Q HA 0.469 4.809 4.340 0.001 0.000 0.246 47 Q C -0.401 175.638 176.000 0.065 0.000 0.935 47 Q CA -0.423 55.320 55.803 -0.100 0.000 0.887 47 Q CB 0.502 29.192 28.738 -0.079 0.000 1.223 47 Q HN 0.130 nan 8.270 nan 0.000 0.439 48 F N 1.582 121.518 119.950 -0.024 0.000 2.588 48 F HA 0.713 5.240 4.527 0.001 0.000 0.314 48 F C -1.085 174.608 175.800 -0.178 0.000 1.069 48 F CA -1.311 56.542 58.000 -0.246 0.000 0.931 48 F CB 1.191 39.794 39.000 -0.661 0.000 1.260 48 F HN 0.205 nan 8.300 nan 0.000 0.465 49 I N 2.657 123.199 120.570 -0.048 0.000 2.534 49 I HA 0.327 4.497 4.170 0.001 0.000 0.288 49 I C -2.621 173.548 176.117 0.086 0.000 1.077 49 I CA -2.164 59.158 61.300 0.038 0.000 1.051 49 I CB 2.327 40.339 38.000 0.020 0.000 1.234 49 I HN 0.383 nan 8.210 nan 0.000 0.425 50 P HA 0.048 nan 4.420 nan 0.000 0.272 50 P C -0.135 177.379 177.300 0.356 0.000 1.223 50 P CA -0.334 62.910 63.100 0.241 0.000 0.784 50 P CB 0.844 32.687 31.700 0.239 0.000 0.923 51 N N 1.573 120.410 118.700 0.228 0.000 3.193 51 N HA 0.167 4.908 4.740 0.001 0.000 0.312 51 N C -0.499 175.238 175.510 0.380 0.000 1.261 51 N CA -0.096 53.086 53.050 0.220 0.000 1.208 51 N CB -1.117 37.362 38.487 -0.014 0.000 1.471 51 N HN 0.202 nan 8.380 nan 0.000 0.548 52 V N -2.232 118.031 119.914 0.583 0.000 3.206 52 V HA 0.849 4.969 4.120 0.001 0.000 0.305 52 V C 0.028 176.277 176.094 0.257 0.000 1.257 52 V CA -1.525 60.997 62.300 0.370 0.000 1.057 52 V CB 0.909 32.844 31.823 0.187 0.000 1.075 52 V HN 0.197 nan 8.190 nan 0.000 0.443 53 A N 0.174 122.967 122.820 -0.045 0.000 2.445 53 A HA 0.355 4.675 4.320 0.001 0.000 0.242 53 A C 1.151 178.294 177.584 -0.735 0.000 1.075 53 A CA 0.676 52.472 52.037 -0.402 0.000 0.777 53 A CB 0.038 18.857 19.000 -0.301 0.000 1.013 53 A HN 1.209 nan 8.150 nan 0.000 0.493 54 E N 1.173 120.483 120.200 -1.483 0.000 2.097 54 E HA -0.225 4.125 4.350 0.001 0.000 0.196 54 E C 1.131 177.245 176.600 -0.809 0.000 1.000 54 E CA 1.924 57.163 56.400 -1.936 0.000 0.804 54 E CB -0.078 28.385 29.700 -2.062 0.000 0.740 54 E HN 0.717 nan 8.360 nan 0.000 0.454 55 K N 0.657 120.732 120.400 -0.542 0.000 2.444 55 K HA 0.026 4.346 4.320 0.001 0.000 0.193 55 K C 0.353 176.842 176.600 -0.185 0.000 1.024 55 K CA 0.485 56.604 56.287 -0.281 0.000 1.077 55 K CB 0.362 32.739 32.500 -0.206 0.000 0.833 55 K HN 0.245 nan 8.250 nan 0.000 0.517 56 T N -1.793 112.640 114.554 -0.202 0.000 2.856 56 T HA 0.081 4.432 4.350 0.001 0.000 0.306 56 T C 1.353 176.012 174.700 -0.068 0.000 1.062 56 T CA -0.464 61.571 62.100 -0.108 0.000 1.083 56 T CB 0.967 69.788 68.868 -0.078 0.000 0.984 56 T HN -0.007 nan 8.240 nan 0.000 0.542 57 L N 1.668 122.872 121.223 -0.033 0.000 2.083 57 L HA 0.052 4.392 4.340 0.001 0.000 0.209 57 L C 2.816 179.689 176.870 0.005 0.000 1.083 57 L CA 1.623 56.455 54.840 -0.013 0.000 0.752 57 L CB -0.855 41.201 42.059 -0.005 0.000 0.899 57 L HN 1.035 nan 8.230 nan 0.000 0.433 58 G N -1.374 107.436 108.800 0.016 0.000 2.598 58 G HA2 0.079 4.039 3.960 0.001 0.000 0.215 58 G HA3 0.079 4.039 3.960 0.001 0.000 0.215 58 G C 0.968 175.911 174.900 0.072 0.000 1.131 58 G CA 0.721 45.848 45.100 0.045 0.000 0.785 58 G HN 0.481 nan 8.290 nan 0.000 0.539 59 A N 0.043 122.891 122.820 0.047 0.000 3.388 59 A HA 0.622 4.942 4.320 0.001 0.000 0.200 59 A C 1.956 179.574 177.584 0.056 0.000 1.866 59 A CA 0.852 52.942 52.037 0.088 0.000 1.898 59 A CB -0.348 18.629 19.000 -0.038 0.000 1.383 59 A HN 0.075 nan 8.150 nan 0.000 0.410 60 S N -0.758 114.929 115.700 -0.021 0.000 2.548 60 S HA 0.431 4.901 4.470 0.001 0.000 0.215 60 S C 0.898 175.485 174.600 -0.022 0.000 0.976 60 S CA 0.804 59.009 58.200 0.010 0.000 0.908 60 S CB -0.358 62.860 63.200 0.030 0.000 0.781 60 S HN 1.863 nan 8.310 nan 0.000 0.519 61 G N 1.784 110.550 108.800 -0.057 0.000 2.796 61 G HA2 -0.209 3.751 3.960 0.001 0.000 0.226 61 G HA3 -0.209 3.751 3.960 0.001 0.000 0.226 61 G C -0.617 174.261 174.900 -0.036 0.000 1.381 61 G CA -0.871 44.205 45.100 -0.040 0.000 0.867 61 G HN 0.349 nan 8.290 nan 0.000 0.552 62 R N -1.138 119.355 120.500 -0.011 0.000 2.679 62 R HA 0.486 4.826 4.340 0.001 0.000 0.269 62 R C 0.485 176.833 176.300 0.081 0.000 1.076 62 R CA -0.341 55.773 56.100 0.023 0.000 1.160 62 R CB -0.054 30.261 30.300 0.024 0.000 1.054 62 R HN 0.637 nan 8.270 nan 0.000 0.507 63 Y N 1.000 121.282 120.300 -0.030 0.000 2.497 63 Y HA -0.046 4.504 4.550 0.001 0.000 0.334 63 Y C 0.616 176.523 175.900 0.013 0.000 1.199 63 Y CA 0.603 58.704 58.100 0.001 0.000 1.425 63 Y CB 0.701 39.166 38.460 0.009 0.000 1.291 63 Y HN 0.675 nan 8.280 nan 0.000 0.562 64 E N 3.000 122.966 120.200 -0.389 0.000 2.511 64 E HA 0.326 4.676 4.350 0.001 0.000 0.209 64 E C 0.083 176.413 176.600 -0.449 0.000 0.986 64 E CA 0.378 56.601 56.400 -0.296 0.000 0.974 64 E CB 0.627 30.230 29.700 -0.161 0.000 1.030 64 E HN 0.892 nan 8.360 nan 0.000 0.490 65 G N 2.307 110.472 108.800 -1.059 0.000 2.627 65 G HA2 -0.149 3.812 3.960 0.001 0.000 0.680 65 G HA3 -0.149 3.812 3.960 0.001 0.000 0.680 65 G C -0.933 173.701 174.900 -0.442 0.000 1.341 65 G CA -0.975 43.709 45.100 -0.695 0.000 0.835 65 G HN 0.004 nan 8.290 nan 0.000 0.643 66 K N 0.737 121.091 120.400 -0.076 0.000 2.484 66 K HA 0.242 4.562 4.320 0.001 0.000 0.280 66 K C 0.374 177.048 176.600 0.123 0.000 1.013 66 K CA 0.070 56.429 56.287 0.121 0.000 1.029 66 K CB 0.111 32.641 32.500 0.051 0.000 0.902 66 K HN 0.384 nan 8.250 nan 0.000 0.481 67 I N 4.932 125.670 120.570 0.280 0.000 2.312 67 I HA 0.066 4.236 4.170 0.001 0.000 0.290 67 I C 0.613 177.016 176.117 0.477 0.000 1.008 67 I CA -0.597 60.903 61.300 0.333 0.000 1.226 67 I CB 1.419 39.641 38.000 0.369 0.000 1.371 67 I HN 0.707 nan 8.210 nan 0.000 0.468 68 T N 2.073 116.779 114.554 0.253 0.000 2.927 68 T HA 0.322 4.672 4.350 0.001 0.000 0.281 68 T C 1.099 175.752 174.700 -0.079 0.000 0.998 68 T CA -0.705 61.511 62.100 0.194 0.000 1.019 68 T CB 1.962 70.863 68.868 0.055 0.000 1.061 68 T HN 0.607 nan 8.240 nan 0.000 0.518 69 R N 0.586 120.919 120.500 -0.279 0.000 2.103 69 R HA -0.132 4.208 4.340 0.001 0.000 0.242 69 R C 1.202 177.056 176.300 -0.743 0.000 1.142 69 R CA 1.874 57.340 56.100 -1.057 0.000 0.960 69 R CB -0.410 29.596 30.300 -0.491 0.000 0.858 69 R HN 0.654 nan 8.270 nan 0.000 0.439 70 N N 0.091 118.614 118.700 -0.294 0.000 2.461 70 N HA -0.031 4.709 4.740 0.001 0.000 0.188 70 N C -0.403 175.068 175.510 -0.065 0.000 1.134 70 N CA 0.439 53.401 53.050 -0.146 0.000 0.878 70 N CB 0.540 38.979 38.487 -0.080 0.000 0.972 70 N HN 0.244 nan 8.380 nan 0.000 0.456 71 S N -0.504 115.167 115.700 -0.049 0.000 2.632 71 S HA 0.236 4.706 4.470 0.001 0.000 0.271 71 S C 1.109 175.752 174.600 0.072 0.000 1.260 71 S CA -0.654 57.562 58.200 0.026 0.000 1.010 71 S CB 1.488 64.717 63.200 0.048 0.000 0.965 71 S HN -0.008 nan 8.310 nan 0.000 0.534 72 E N 1.637 121.866 120.200 0.048 0.000 2.110 72 E HA -0.123 4.228 4.350 0.001 0.000 0.193 72 E C 2.009 178.635 176.600 0.044 0.000 0.988 72 E CA 1.054 57.478 56.400 0.041 0.000 0.804 72 E CB -0.304 29.407 29.700 0.019 0.000 0.745 72 E HN 0.690 nan 8.360 nan 0.000 0.458 73 R N -0.048 120.483 120.500 0.051 0.000 2.189 73 R HA -0.034 4.306 4.340 0.001 0.000 0.223 73 R C 2.164 178.483 176.300 0.032 0.000 1.092 73 R CA 0.493 56.612 56.100 0.032 0.000 0.989 73 R CB -0.526 29.794 30.300 0.033 0.000 0.876 73 R HN 0.120 nan 8.270 nan 0.000 0.457 74 F N 2.958 122.841 119.950 -0.112 0.000 2.269 74 F HA -0.131 4.396 4.527 0.001 0.000 0.301 74 F C 1.562 177.247 175.800 -0.193 0.000 1.082 74 F CA 1.365 59.239 58.000 -0.209 0.000 1.360 74 F CB 0.068 38.946 39.000 -0.204 0.000 1.041 74 F HN -0.156 nan 8.300 nan 0.000 0.512 75 K N -0.258 120.086 120.400 -0.093 0.000 2.362 75 K HA -0.142 4.178 4.320 0.001 0.000 0.200 75 K C 1.565 178.060 176.600 -0.174 0.000 1.046 75 K CA 1.248 57.447 56.287 -0.148 0.000 0.952 75 K CB -0.180 32.290 32.500 -0.051 0.000 0.753 75 K HN 0.175 nan 8.250 nan 0.000 0.466 76 E N 0.656 120.763 120.200 -0.155 0.000 2.347 76 E HA 0.010 4.360 4.350 0.001 0.000 0.196 76 E C -0.195 176.288 176.600 -0.196 0.000 1.008 76 E CA 0.459 56.776 56.400 -0.139 0.000 0.852 76 E CB 0.099 29.744 29.700 -0.092 0.000 0.783 76 E HN 0.203 nan 8.360 nan 0.000 0.505 77 L N 1.096 122.121 121.223 -0.330 0.000 2.289 77 L HA 0.382 4.723 4.340 0.001 0.000 0.285 77 L C 0.053 176.678 176.870 -0.408 0.000 1.049 77 L CA -0.595 54.007 54.840 -0.397 0.000 0.804 77 L CB 1.245 42.938 42.059 -0.610 0.000 1.195 77 L HN -0.037 nan 8.230 nan 0.000 0.428 78 T N 0.258 114.643 114.554 -0.282 0.000 2.900 78 T HA 0.561 4.912 4.350 0.001 0.000 0.295 78 T C -2.876 171.683 174.700 -0.235 0.000 1.044 78 T CA -2.246 59.710 62.100 -0.240 0.000 0.995 78 T CB 2.098 70.879 68.868 -0.146 0.000 1.072 78 T HN 0.241 nan 8.240 nan 0.000 0.473 79 P HA 0.184 nan 4.420 nan 0.000 0.271 79 P C -0.678 176.381 177.300 -0.403 0.000 1.216 79 P CA -0.376 62.464 63.100 -0.432 0.000 0.771 79 P CB 0.443 31.771 31.700 -0.620 0.000 0.864 80 N N 2.673 121.119 118.700 -0.423 0.000 2.406 80 N HA 0.036 4.776 4.740 0.001 0.000 0.251 80 N C -0.688 174.609 175.510 -0.355 0.000 1.069 80 N CA -0.061 52.855 53.050 -0.223 0.000 0.947 80 N CB -0.144 38.353 38.487 0.016 0.000 1.111 80 N HN 0.275 nan 8.380 nan 0.000 0.497 81 Y N 1.635 121.919 120.300 -0.026 0.000 2.658 81 Y HA 0.225 4.776 4.550 0.001 0.000 0.276 81 Y C 0.650 176.601 175.900 0.086 0.000 1.167 81 Y CA -0.743 57.358 58.100 0.002 0.000 1.230 81 Y CB -0.372 38.075 38.460 -0.022 0.000 1.144 81 Y HN 0.493 nan 8.280 nan 0.000 0.529 82 N N 2.907 121.760 118.700 0.255 0.000 2.414 82 N HA -0.038 4.702 4.740 0.001 0.000 0.268 82 N C -1.737 173.903 175.510 0.216 0.000 1.286 82 N CA -0.968 52.207 53.050 0.208 0.000 0.896 82 N CB 1.085 39.685 38.487 0.189 0.000 1.093 82 N HN 0.089 nan 8.380 nan 0.000 0.480 83 P HA 0.020 nan 4.420 nan 0.000 0.237 83 P C -0.287 177.076 177.300 0.105 0.000 1.178 83 P CA 0.759 63.939 63.100 0.134 0.000 0.766 83 P CB 0.435 32.192 31.700 0.095 0.000 0.876 84 D N -0.286 120.169 120.400 0.092 0.000 2.342 84 D HA 0.194 4.835 4.640 0.001 0.000 0.221 84 D C 0.608 176.927 176.300 0.031 0.000 1.101 84 D CA 0.195 54.230 54.000 0.059 0.000 0.837 84 D CB 0.523 41.354 40.800 0.052 0.000 0.938 84 D HN 0.292 nan 8.370 nan 0.000 0.508 85 I N 1.058 121.648 120.570 0.033 0.000 2.465 85 I HA 0.305 4.475 4.170 0.001 0.000 0.291 85 I C -0.105 175.928 176.117 -0.139 0.000 1.014 85 I CA -0.859 60.368 61.300 -0.122 0.000 1.093 85 I CB 2.488 40.344 38.000 -0.239 0.000 1.267 85 I HN -0.370 nan 8.210 nan 0.000 0.431 86 I N 5.793 126.236 120.570 -0.212 0.000 2.325 86 I HA 0.239 4.409 4.170 0.001 0.000 0.291 86 I C -0.822 175.118 176.117 -0.295 0.000 1.019 86 I CA -0.108 61.118 61.300 -0.123 0.000 1.302 86 I CB 0.513 38.475 38.000 -0.064 0.000 1.401 86 I HN 0.320 nan 8.210 nan 0.000 0.485 87 F N 6.177 126.142 119.950 0.025 0.000 2.388 87 F HA 0.309 4.837 4.527 0.001 0.000 0.358 87 F C 1.338 177.151 175.800 0.022 0.000 1.122 87 F CA -0.595 57.416 58.000 0.019 0.000 1.056 87 F CB 1.443 40.452 39.000 0.015 0.000 1.155 87 F HN 0.455 nan 8.300 nan 0.000 0.461 88 K N 1.582 122.068 120.400 0.143 0.000 2.020 88 K HA -0.264 4.056 4.320 0.001 0.000 0.212 88 K C 0.404 177.071 176.600 0.112 0.000 1.050 88 K CA 2.052 58.394 56.287 0.093 0.000 0.929 88 K CB -0.137 32.394 32.500 0.051 0.000 0.714 88 K HN 0.732 nan 8.250 nan 0.000 0.443 89 D N 0.420 120.902 120.400 0.137 0.000 2.686 89 D HA -0.152 4.489 4.640 0.001 0.000 0.235 89 D C 0.800 177.148 176.300 0.079 0.000 1.160 89 D CA 0.986 55.055 54.000 0.114 0.000 0.645 89 D CB -0.765 40.105 40.800 0.117 0.000 1.039 89 D HN 0.645 nan 8.370 nan 0.000 0.423 90 E N 0.154 120.391 120.200 0.063 0.000 2.267 90 E HA -0.232 4.119 4.350 0.001 0.000 0.197 90 E C 1.289 177.915 176.600 0.043 0.000 0.998 90 E CA 1.477 57.902 56.400 0.041 0.000 0.830 90 E CB -0.213 29.498 29.700 0.019 0.000 0.751 90 E HN 0.569 nan 8.360 nan 0.000 0.491 91 E N 1.100 121.336 120.200 0.059 0.000 2.274 91 E HA -0.036 4.314 4.350 0.001 0.000 0.194 91 E C 0.158 176.797 176.600 0.065 0.000 0.996 91 E CA 0.437 56.875 56.400 0.063 0.000 0.840 91 E CB -0.179 29.572 29.700 0.084 0.000 0.772 91 E HN 0.236 nan 8.360 nan 0.000 0.491 92 N N 0.204 118.944 118.700 0.067 0.000 2.727 92 N HA -0.179 4.561 4.740 0.001 0.000 0.249 92 N C 0.158 175.713 175.510 0.074 0.000 1.048 92 N CA 1.447 54.536 53.050 0.065 0.000 0.714 92 N CB -1.500 37.018 38.487 0.052 0.000 0.959 92 N HN 0.480 nan 8.380 nan 0.000 0.544 93 T N -6.054 108.555 114.554 0.090 0.000 2.993 93 T HA 0.401 4.751 4.350 0.001 0.000 0.260 93 T C 1.265 176.030 174.700 0.109 0.000 0.939 93 T CA 1.008 63.174 62.100 0.110 0.000 0.886 93 T CB 0.931 69.887 68.868 0.148 0.000 1.209 93 T HN 0.628 nan 8.240 nan 0.000 0.518 94 G N 1.340 110.190 108.800 0.083 0.000 2.162 94 G HA2 -0.203 3.757 3.960 0.001 0.000 0.260 94 G HA3 -0.203 3.757 3.960 0.001 0.000 0.260 94 G C 1.240 176.165 174.900 0.041 0.000 0.976 94 G CA 0.469 45.580 45.100 0.018 0.000 0.655 94 G HN 1.161 nan 8.290 nan 0.000 0.533 95 A N 0.408 123.336 122.820 0.181 0.000 1.917 95 A HA -0.044 4.277 4.320 0.001 0.000 0.219 95 A C 2.006 179.757 177.584 0.279 0.000 1.182 95 A CA 2.360 54.616 52.037 0.365 0.000 0.633 95 A CB -0.390 18.865 19.000 0.425 0.000 0.819 95 A HN 0.424 nan 8.150 nan 0.000 0.448 96 D N -0.613 119.893 120.400 0.177 0.000 2.263 96 D HA -0.106 4.535 4.640 0.001 0.000 0.208 96 D C 2.032 178.407 176.300 0.125 0.000 0.971 96 D CA 0.841 54.974 54.000 0.223 0.000 0.867 96 D CB -0.315 40.673 40.800 0.313 0.000 0.929 96 D HN 0.507 nan 8.370 nan 0.000 0.492 97 R N -0.146 120.186 120.500 -0.279 0.000 2.189 97 R HA 0.086 4.426 4.340 0.001 0.000 0.218 97 R C 0.697 176.812 176.300 -0.308 0.000 1.074 97 R CA 0.192 55.854 56.100 -0.731 0.000 0.991 97 R CB 0.083 29.790 30.300 -0.989 0.000 0.883 97 R HN 0.162 nan 8.270 nan 0.000 0.457 98 L N 2.699 123.853 121.223 -0.115 0.000 2.331 98 L HA 0.311 4.651 4.340 0.001 0.000 0.278 98 L C 0.210 177.086 176.870 0.011 0.000 1.106 98 L CA 0.066 54.834 54.840 -0.122 0.000 0.824 98 L CB 0.794 42.745 42.059 -0.180 0.000 1.142 98 L HN 0.138 nan 8.230 nan 0.000 0.443 99 M N 0.931 120.498 119.600 -0.055 0.000 2.790 99 M HA 0.376 4.856 4.480 0.001 0.000 0.272 99 M C -0.523 175.757 176.300 -0.033 0.000 1.168 99 M CA -0.919 54.393 55.300 0.021 0.000 0.829 99 M CB 1.839 34.490 32.600 0.085 0.000 1.675 99 M HN 0.419 nan 8.290 nan 0.000 0.505 100 T N -1.347 113.205 114.554 -0.003 0.000 2.766 100 T HA 0.176 4.527 4.350 0.001 0.000 0.295 100 T C 0.753 175.436 174.700 -0.028 0.000 1.024 100 T CA 0.238 62.322 62.100 -0.027 0.000 1.018 100 T CB 1.121 69.984 68.868 -0.008 0.000 1.002 100 T HN 0.841 nan 8.240 nan 0.000 0.532 101 Q N 0.392 120.168 119.800 -0.040 0.000 2.096 101 Q HA -0.132 4.209 4.340 0.001 0.000 0.204 101 Q C 2.435 178.410 176.000 -0.042 0.000 0.982 101 Q CA 1.899 57.679 55.803 -0.039 0.000 0.850 101 Q CB -0.368 28.346 28.738 -0.040 0.000 0.901 101 Q HN 0.795 nan 8.270 nan 0.000 0.422 102 R N -1.069 119.405 120.500 -0.042 0.000 2.075 102 R HA -0.115 4.225 4.340 0.001 0.000 0.232 102 R C 2.489 178.730 176.300 -0.098 0.000 1.126 102 R CA 1.400 57.461 56.100 -0.065 0.000 0.963 102 R CB -0.863 29.408 30.300 -0.049 0.000 0.858 102 R HN 0.490 nan 8.270 nan 0.000 0.435 103 C N 1.189 120.466 119.300 -0.038 0.000 2.413 103 C HA -0.084 4.377 4.460 0.001 0.000 0.276 103 C C 2.425 177.411 174.990 -0.005 0.000 1.236 103 C CA 1.118 60.142 59.018 0.010 0.000 1.735 103 C CB -0.701 27.103 27.740 0.107 0.000 2.031 103 C HN 0.495 nan 8.230 nan 0.000 0.474 104 K N 0.196 120.599 120.400 0.005 0.000 2.044 104 K HA -0.190 4.130 4.320 0.001 0.000 0.210 104 K C 1.613 178.197 176.600 -0.027 0.000 1.049 104 K CA 2.240 58.536 56.287 0.016 0.000 0.927 104 K CB -0.387 32.115 32.500 0.004 0.000 0.713 104 K HN 0.558 nan 8.250 nan 0.000 0.443 105 D N 0.477 120.831 120.400 -0.076 0.000 2.097 105 D HA -0.135 4.506 4.640 0.001 0.000 0.195 105 D C 1.862 178.067 176.300 -0.159 0.000 0.989 105 D CA 1.183 55.126 54.000 -0.096 0.000 0.827 105 D CB 0.027 40.767 40.800 -0.099 0.000 0.966 105 D HN 0.056 nan 8.370 nan 0.000 0.456 106 K N 0.314 120.518 120.400 -0.326 0.000 2.116 106 K HA -0.010 4.310 4.320 0.001 0.000 0.203 106 K C 2.160 178.547 176.600 -0.354 0.000 1.052 106 K CA 0.064 56.009 56.287 -0.570 0.000 0.952 106 K CB -0.742 30.965 32.500 -1.322 0.000 0.729 106 K HN 0.141 nan 8.250 nan 0.000 0.446 107 L N 2.252 123.393 121.223 -0.137 0.000 2.046 107 L HA -0.154 4.186 4.340 0.001 0.000 0.208 107 L C 1.561 178.494 176.870 0.105 0.000 1.077 107 L CA 1.669 56.632 54.840 0.205 0.000 0.747 107 L CB -0.569 41.646 42.059 0.259 0.000 0.896 107 L HN 0.127 nan 8.230 nan 0.000 0.432 108 N N -0.028 118.700 118.700 0.047 0.000 2.166 108 N HA -0.135 4.605 4.740 0.001 0.000 0.186 108 N C 1.826 177.353 175.510 0.028 0.000 1.019 108 N CA 1.478 54.553 53.050 0.042 0.000 0.856 108 N CB -0.515 37.991 38.487 0.031 0.000 0.993 108 N HN 0.507 nan 8.380 nan 0.000 0.426 109 A N 0.997 123.818 122.820 0.003 0.000 1.902 109 A HA -0.078 4.242 4.320 0.001 0.000 0.217 109 A C 2.209 179.814 177.584 0.034 0.000 1.181 109 A CA 0.945 52.983 52.037 0.003 0.000 0.623 109 A CB -0.732 18.250 19.000 -0.028 0.000 0.818 109 A HN 0.228 nan 8.150 nan 0.000 0.443 110 L N -0.100 121.169 121.223 0.076 0.000 2.083 110 L HA -0.079 4.262 4.340 0.001 0.000 0.209 110 L C 2.655 179.571 176.870 0.077 0.000 1.083 110 L CA 2.107 57.014 54.840 0.111 0.000 0.752 110 L CB -0.858 41.334 42.059 0.221 0.000 0.899 110 L HN 0.358 nan 8.230 nan 0.000 0.433 111 A N -0.257 122.603 122.820 0.065 0.000 1.908 111 A HA -0.231 4.089 4.320 0.001 0.000 0.218 111 A C 2.280 179.891 177.584 0.045 0.000 1.181 111 A CA 2.280 54.346 52.037 0.048 0.000 0.627 111 A CB -0.893 18.131 19.000 0.040 0.000 0.818 111 A HN 0.532 nan 8.150 nan 0.000 0.445 112 I N 0.481 121.072 120.570 0.036 0.000 2.202 112 I HA -0.253 3.918 4.170 0.001 0.000 0.242 112 I C 2.910 179.035 176.117 0.013 0.000 1.091 112 I CA 1.674 62.988 61.300 0.023 0.000 1.368 112 I CB -0.276 37.733 38.000 0.014 0.000 1.058 112 I HN 0.514 nan 8.210 nan 0.000 0.410 113 S N 0.168 115.874 115.700 0.010 0.000 2.402 113 S HA -0.089 4.382 4.470 0.001 0.000 0.229 113 S C 2.002 176.580 174.600 -0.036 0.000 1.021 113 S CA 0.820 59.007 58.200 -0.023 0.000 0.974 113 S CB -0.858 62.330 63.200 -0.021 0.000 0.800 113 S HN 0.222 nan 8.310 nan 0.000 0.484 114 V N 2.549 122.487 119.914 0.040 0.000 2.287 114 V HA -0.196 3.924 4.120 0.001 0.000 0.248 114 V C 2.684 178.863 176.094 0.142 0.000 1.053 114 V CA 2.382 64.766 62.300 0.139 0.000 1.027 114 V CB -0.794 31.150 31.823 0.201 0.000 0.646 114 V HN 0.513 nan 8.190 nan 0.000 0.447 115 M N -0.161 119.494 119.600 0.092 0.000 2.229 115 M HA -0.136 4.344 4.480 0.001 0.000 0.264 115 M C 2.033 178.356 176.300 0.039 0.000 1.063 115 M CA 1.434 56.784 55.300 0.084 0.000 1.114 115 M CB -0.596 32.039 32.600 0.059 0.000 1.387 115 M HN 0.370 nan 8.290 nan 0.000 0.420 116 N N 0.290 118.982 118.700 -0.014 0.000 2.188 116 N HA -0.163 4.578 4.740 0.001 0.000 0.184 116 N C 1.703 177.133 175.510 -0.134 0.000 1.018 116 N CA 1.176 54.191 53.050 -0.058 0.000 0.858 116 N CB -0.302 38.146 38.487 -0.066 0.000 0.989 116 N HN 0.318 nan 8.380 nan 0.000 0.426 117 Q N -0.726 118.921 119.800 -0.255 0.000 2.083 117 Q HA -0.013 4.327 4.340 0.001 0.000 0.198 117 Q C -0.470 175.186 176.000 -0.573 0.000 0.969 117 Q CA 1.043 56.480 55.803 -0.610 0.000 0.838 117 Q CB 0.240 28.251 28.738 -1.211 0.000 0.900 117 Q HN 0.271 nan 8.270 nan 0.000 0.436 118 W N 1.089 122.396 121.300 0.011 0.000 2.563 118 W HA 0.379 5.040 4.660 0.001 0.000 0.301 118 W C -2.602 173.923 176.519 0.009 0.000 1.006 118 W CA -2.520 54.831 57.345 0.011 0.000 1.382 118 W CB 0.841 30.309 29.460 0.014 0.000 1.262 118 W HN 0.004 nan 8.180 nan 0.000 0.403 119 P HA 0.157 nan 4.420 nan 0.000 0.268 119 P C 1.018 178.387 177.300 0.114 0.000 1.204 119 P CA 1.447 64.614 63.100 0.112 0.000 0.768 119 P CB 0.842 32.584 31.700 0.070 0.000 0.842 120 G N 0.931 109.785 108.800 0.090 0.000 2.195 120 G HA2 -0.188 3.772 3.960 0.001 0.000 0.246 120 G HA3 -0.188 3.772 3.960 0.001 0.000 0.246 120 G C -0.043 174.899 174.900 0.071 0.000 0.984 120 G CA -0.120 45.021 45.100 0.069 0.000 0.633 120 G HN 0.540 nan 8.290 nan 0.000 0.525 121 V N 1.217 121.196 119.914 0.109 0.000 2.547 121 V HA 0.678 4.798 4.120 0.001 0.000 0.299 121 V C 0.360 176.518 176.094 0.106 0.000 1.040 121 V CA -0.488 61.869 62.300 0.096 0.000 0.913 121 V CB 1.763 33.658 31.823 0.121 0.000 0.992 121 V HN 0.316 nan 8.190 nan 0.000 0.449 122 K N 2.384 122.820 120.400 0.059 0.000 2.350 122 K HA 0.618 4.938 4.320 0.001 0.000 0.241 122 K C -1.173 175.437 176.600 0.017 0.000 0.994 122 K CA -1.104 55.210 56.287 0.046 0.000 0.839 122 K CB 2.330 34.842 32.500 0.020 0.000 1.244 122 K HN 0.428 nan 8.250 nan 0.000 0.443 123 L N 1.800 123.022 121.223 -0.001 0.000 2.416 123 L HA 0.235 4.576 4.340 0.001 0.000 0.272 123 L C -0.273 176.517 176.870 -0.133 0.000 1.161 123 L CA 0.536 55.344 54.840 -0.053 0.000 0.845 123 L CB 0.405 42.436 42.059 -0.047 0.000 1.119 123 L HN 0.553 nan 8.230 nan 0.000 0.464 124 R N 3.835 124.239 120.500 -0.160 0.000 2.561 124 R HA 0.676 5.016 4.340 0.001 0.000 0.297 124 R C -1.870 174.289 176.300 -0.235 0.000 0.969 124 R CA -0.753 55.227 56.100 -0.199 0.000 0.879 124 R CB 1.652 31.878 30.300 -0.122 0.000 1.178 124 R HN 0.540 nan 8.270 nan 0.000 0.445 125 V N 4.291 124.016 119.914 -0.315 0.000 2.370 125 V HA 0.182 4.302 4.120 0.001 0.000 0.283 125 V C 1.164 177.208 176.094 -0.084 0.000 1.023 125 V CA -0.246 61.919 62.300 -0.225 0.000 0.857 125 V CB 1.390 33.019 31.823 -0.323 0.000 0.985 125 V HN 1.076 nan 8.190 nan 0.000 0.443 126 T N 0.801 115.315 114.554 -0.066 0.000 3.031 126 T HA 0.230 4.581 4.350 0.001 0.000 0.254 126 T C 0.450 175.155 174.700 0.008 0.000 1.060 126 T CA 0.206 62.287 62.100 -0.032 0.000 1.135 126 T CB 0.423 69.248 68.868 -0.073 0.000 0.896 126 T HN 0.492 nan 8.240 nan 0.000 0.472 127 E N 0.401 120.601 120.200 0.001 0.000 2.263 127 E HA 0.578 4.928 4.350 0.001 0.000 0.268 127 E C -0.076 176.597 176.600 0.122 0.000 0.884 127 E CA -0.473 55.943 56.400 0.027 0.000 0.766 127 E CB 2.119 31.738 29.700 -0.135 0.000 1.196 127 E HN 0.350 nan 8.360 nan 0.000 0.416 128 G N 1.676 110.591 108.800 0.191 0.000 3.374 128 G HA2 0.135 4.096 3.960 0.001 0.000 0.200 128 G HA3 0.135 4.096 3.960 0.001 0.000 0.200 128 G C -0.693 174.376 174.900 0.282 0.000 1.801 128 G CA -0.413 44.840 45.100 0.255 0.000 0.842 128 G HN 0.461 nan 8.290 nan 0.000 0.688 129 W N 1.770 123.141 121.300 0.119 0.000 2.210 129 W HA 0.503 5.164 4.660 0.000 0.000 0.330 129 W C -0.809 175.799 176.519 0.149 0.000 1.334 129 W CA -0.170 57.253 57.345 0.131 0.000 1.227 129 W CB 0.799 30.337 29.460 0.130 0.000 1.178 129 W HN 0.329 nan 8.180 nan 0.000 0.560 130 D N 3.113 123.072 120.400 -0.735 0.000 2.498 130 D HA 0.193 4.834 4.640 0.001 0.000 0.247 130 D C 0.196 175.952 176.300 -0.907 0.000 1.070 130 D CA -0.409 53.198 54.000 -0.656 0.000 0.842 130 D CB 1.585 42.217 40.800 -0.279 0.000 1.361 130 D HN 0.606 nan 8.370 nan 0.000 0.484 131 E N 1.750 121.537 120.200 -0.690 0.000 2.601 131 E HA 0.127 4.477 4.350 0.001 0.000 0.219 131 E C -0.012 176.526 176.600 -0.103 0.000 0.964 131 E CA -0.296 55.879 56.400 -0.375 0.000 1.050 131 E CB 0.455 29.959 29.700 -0.326 0.000 1.068 131 E HN 0.325 nan 8.360 nan 0.000 0.496 132 D N 1.707 122.081 120.400 -0.043 0.000 2.149 132 D HA -0.036 4.605 4.640 0.001 0.000 0.201 132 D C 1.391 177.735 176.300 0.073 0.000 0.972 132 D CA 1.857 55.884 54.000 0.044 0.000 0.835 132 D CB 0.339 41.214 40.800 0.125 0.000 0.966 132 D HN 0.455 nan 8.370 nan 0.000 0.476 133 G N 1.118 109.970 108.800 0.085 0.000 2.148 133 G HA2 -0.208 3.752 3.960 0.001 0.000 0.203 133 G HA3 -0.208 3.752 3.960 0.001 0.000 0.203 133 G C 0.711 175.666 174.900 0.091 0.000 0.993 133 G CA 0.335 45.516 45.100 0.134 0.000 0.661 133 G HN 0.532 nan 8.290 nan 0.000 0.518 134 H N -0.271 118.765 119.070 -0.057 0.000 2.551 134 H HA 0.172 4.729 4.556 0.001 0.000 0.266 134 H C 0.581 175.778 175.328 -0.219 0.000 0.977 134 H CA 0.675 56.625 56.048 -0.164 0.000 1.163 134 H CB -0.039 29.575 29.762 -0.248 0.000 1.381 134 H HN 0.532 nan 8.280 nan 0.000 0.581 135 H N 1.639 120.546 119.070 -0.272 0.000 2.615 135 H HA 0.184 4.740 4.556 0.001 0.000 0.363 135 H C 0.337 175.697 175.328 0.053 0.000 1.148 135 H CA -0.382 55.541 56.048 -0.209 0.000 1.401 135 H CB 1.152 30.556 29.762 -0.595 0.000 1.461 135 H HN 0.126 nan 8.280 nan 0.000 0.588 136 S N 1.788 117.585 115.700 0.161 0.000 2.566 136 S HA -0.031 4.440 4.470 0.001 0.000 0.280 136 S C 0.228 174.936 174.600 0.181 0.000 1.343 136 S CA -0.476 57.801 58.200 0.128 0.000 1.036 136 S CB 0.219 63.453 63.200 0.057 0.000 0.866 136 S HN 0.436 nan 8.310 nan 0.000 0.526 137 E N 2.102 122.355 120.200 0.090 0.000 2.502 137 E HA -0.005 4.346 4.350 0.001 0.000 0.261 137 E C 0.676 177.159 176.600 -0.195 0.000 0.974 137 E CA 0.593 56.990 56.400 -0.004 0.000 0.936 137 E CB -0.156 29.512 29.700 -0.053 0.000 0.926 137 E HN 0.635 nan 8.360 nan 0.000 0.459 138 E N -0.489 119.388 120.200 -0.539 0.000 3.763 138 E HA -0.226 4.125 4.350 0.001 0.000 0.319 138 E C -0.384 175.847 176.600 -0.615 0.000 0.804 138 E CA 0.638 56.161 56.400 -1.461 0.000 1.196 138 E CB -1.407 27.694 29.700 -0.999 0.000 1.607 138 E HN 0.395 nan 8.360 nan 0.000 0.431 139 S N 0.488 116.127 115.700 -0.102 0.000 2.537 139 S HA 0.148 4.619 4.470 0.001 0.000 0.286 139 S C 1.333 176.001 174.600 0.113 0.000 1.299 139 S CA -0.246 57.936 58.200 -0.030 0.000 1.067 139 S CB 0.537 63.630 63.200 -0.178 0.000 0.864 139 S HN 0.333 nan 8.310 nan 0.000 0.494 140 L N 4.845 126.112 121.223 0.073 0.000 2.353 140 L HA -0.079 4.261 4.340 0.001 0.000 0.220 140 L C 2.105 178.954 176.870 -0.035 0.000 1.133 140 L CA 0.716 55.608 54.840 0.087 0.000 0.798 140 L CB -0.635 41.451 42.059 0.045 0.000 0.922 140 L HN 0.790 nan 8.230 nan 0.000 0.445 141 H N -0.891 118.074 119.070 -0.176 0.000 2.421 141 H HA -0.157 4.399 4.556 0.001 0.000 0.298 141 H C 1.736 176.934 175.328 -0.216 0.000 1.087 141 H CA 1.468 57.303 56.048 -0.354 0.000 1.330 141 H CB -0.033 29.163 29.762 -0.944 0.000 1.388 141 H HN 0.352 nan 8.280 nan 0.000 0.526 142 Y N 0.749 121.121 120.300 0.120 0.000 2.578 142 Y HA -0.001 4.549 4.550 0.001 0.000 0.297 142 Y C 1.536 177.620 175.900 0.306 0.000 1.176 142 Y CA 0.402 58.575 58.100 0.122 0.000 1.315 142 Y CB 0.218 38.797 38.460 0.198 0.000 1.031 142 Y HN 0.271 nan 8.280 nan 0.000 0.524 143 E N -1.432 119.010 120.200 0.403 0.000 2.583 143 E HA 0.246 4.597 4.350 0.001 0.000 0.213 143 E C 1.307 178.083 176.600 0.293 0.000 0.989 143 E CA 0.349 56.936 56.400 0.311 0.000 0.991 143 E CB 0.582 30.368 29.700 0.143 0.000 1.040 143 E HN 0.336 nan 8.360 nan 0.000 0.481 144 G N 2.368 111.407 108.800 0.398 0.000 2.160 144 G HA2 -0.339 3.622 3.960 0.001 0.000 0.251 144 G HA3 -0.339 3.622 3.960 0.001 0.000 0.251 144 G C 0.798 175.782 174.900 0.140 0.000 1.008 144 G CA 0.334 45.603 45.100 0.282 0.000 0.724 144 G HN 0.225 nan 8.290 nan 0.000 0.514 145 R N -0.510 120.049 120.500 0.098 0.000 2.437 145 R HA 0.549 4.889 4.340 0.001 0.000 0.257 145 R C 0.804 177.103 176.300 -0.001 0.000 0.927 145 R CA 0.775 56.911 56.100 0.060 0.000 1.078 145 R CB 0.776 31.112 30.300 0.060 0.000 1.161 145 R HN 0.670 nan 8.270 nan 0.000 0.529 146 A N 0.742 123.489 122.820 -0.122 0.000 2.475 146 A HA 0.613 4.934 4.320 0.001 0.000 0.301 146 A C -0.733 176.671 177.584 -0.301 0.000 1.059 146 A CA -0.647 51.153 52.037 -0.396 0.000 0.710 146 A CB 1.736 20.201 19.000 -0.893 0.000 1.288 146 A HN -0.008 nan 8.150 nan 0.000 0.408 147 V N -0.834 118.902 119.914 -0.296 0.000 2.735 147 V HA 0.731 4.851 4.120 0.001 0.000 0.310 147 V C -1.300 174.735 176.094 -0.098 0.000 1.061 147 V CA -0.973 61.282 62.300 -0.075 0.000 0.913 147 V CB 1.955 33.745 31.823 -0.055 0.000 1.005 147 V HN 0.701 nan 8.190 nan 0.000 0.428 148 D N 3.863 124.288 120.400 0.041 0.000 2.177 148 D HA 0.737 5.377 4.640 0.001 0.000 0.247 148 D C -0.158 176.058 176.300 -0.140 0.000 1.063 148 D CA 0.162 54.103 54.000 -0.098 0.000 0.867 148 D CB 2.087 42.650 40.800 -0.394 0.000 1.168 148 D HN 0.914 nan 8.370 nan 0.000 0.445 149 I N -1.830 118.647 120.570 -0.155 0.000 2.865 149 I HA 0.723 4.894 4.170 0.001 0.000 0.302 149 I C -0.285 175.641 176.117 -0.318 0.000 1.140 149 I CA -0.794 60.379 61.300 -0.212 0.000 1.021 149 I CB 2.525 40.388 38.000 -0.229 0.000 1.233 149 I HN 0.296 nan 8.210 nan 0.000 0.427 150 T N -0.277 114.079 114.554 -0.330 0.000 2.804 150 T HA 0.639 4.989 4.350 0.001 0.000 0.290 150 T C 0.026 174.563 174.700 -0.271 0.000 1.099 150 T CA -0.335 61.462 62.100 -0.505 0.000 1.011 150 T CB 1.502 70.190 68.868 -0.300 0.000 1.291 150 T HN 0.883 nan 8.240 nan 0.000 0.523 151 T N -0.294 114.165 114.554 -0.159 0.000 2.882 151 T HA 0.349 4.700 4.350 0.001 0.000 0.287 151 T C 1.704 176.379 174.700 -0.042 0.000 1.014 151 T CA -0.097 61.957 62.100 -0.076 0.000 1.049 151 T CB 0.877 69.662 68.868 -0.138 0.000 1.001 151 T HN 0.986 nan 8.240 nan 0.000 0.525 152 S N 0.505 116.180 115.700 -0.042 0.000 2.419 152 S HA -0.176 4.294 4.470 0.001 0.000 0.235 152 S C 1.268 175.854 174.600 -0.023 0.000 1.019 152 S CA 1.121 59.304 58.200 -0.028 0.000 0.982 152 S CB -0.704 62.487 63.200 -0.015 0.000 0.789 152 S HN 0.916 nan 8.310 nan 0.000 0.490 153 D N 0.211 120.586 120.400 -0.041 0.000 2.339 153 D HA 0.088 4.728 4.640 0.001 0.000 0.217 153 D C 0.591 176.869 176.300 -0.036 0.000 1.050 153 D CA -0.170 53.801 54.000 -0.048 0.000 0.856 153 D CB -0.555 40.195 40.800 -0.083 0.000 0.922 153 D HN 0.226 nan 8.370 nan 0.000 0.518 154 R N -0.175 120.336 120.500 0.019 0.000 3.741 154 R HA -0.190 4.150 4.340 0.001 0.000 0.292 154 R C -0.615 175.641 176.300 -0.073 0.000 1.176 154 R CA 0.915 57.064 56.100 0.081 0.000 0.794 154 R CB -2.613 27.718 30.300 0.050 0.000 1.213 154 R HN 0.267 nan 8.270 nan 0.000 0.494 155 D N 0.240 120.551 120.400 -0.149 0.000 2.359 155 D HA 0.095 4.736 4.640 0.001 0.000 0.250 155 D C 0.852 176.802 176.300 -0.583 0.000 1.264 155 D CA -0.144 53.680 54.000 -0.293 0.000 0.911 155 D CB 0.532 41.169 40.800 -0.271 0.000 1.056 155 D HN 0.234 nan 8.370 nan 0.000 0.499 156 R N 1.693 121.760 120.500 -0.722 0.000 2.237 156 R HA -0.029 4.311 4.340 0.001 0.000 0.219 156 R C 1.746 177.686 176.300 -0.600 0.000 1.080 156 R CA 0.490 55.890 56.100 -1.167 0.000 0.995 156 R CB 0.132 30.015 30.300 -0.696 0.000 0.875 156 R HN 0.290 nan 8.270 nan 0.000 0.462 157 S N 0.805 116.298 115.700 -0.346 0.000 2.507 157 S HA -0.052 4.418 4.470 0.001 0.000 0.235 157 S C 1.313 175.853 174.600 -0.100 0.000 0.988 157 S CA 1.031 59.134 58.200 -0.162 0.000 0.944 157 S CB 0.069 63.199 63.200 -0.116 0.000 0.762 157 S HN 0.313 nan 8.310 nan 0.000 0.526 158 K N -0.389 119.892 120.400 -0.198 0.000 2.367 158 K HA 0.134 4.455 4.320 0.001 0.000 0.194 158 K C 0.912 177.581 176.600 0.115 0.000 1.027 158 K CA 0.144 56.347 56.287 -0.139 0.000 1.075 158 K CB 0.062 32.154 32.500 -0.679 0.000 0.845 158 K HN 0.292 nan 8.250 nan 0.000 0.529 159 Y N 0.640 120.866 120.300 -0.124 0.000 2.293 159 Y HA -0.047 4.504 4.550 0.001 0.000 0.291 159 Y C 2.462 178.204 175.900 -0.263 0.000 1.137 159 Y CA 0.826 58.780 58.100 -0.244 0.000 1.202 159 Y CB -1.123 37.108 38.460 -0.382 0.000 0.990 159 Y HN 0.094 nan 8.280 nan 0.000 0.537 160 G N -0.557 108.323 108.800 0.133 0.000 2.422 160 G HA2 -0.286 3.674 3.960 0.001 0.000 0.218 160 G HA3 -0.286 3.674 3.960 0.001 0.000 0.218 160 G C 1.735 176.725 174.900 0.149 0.000 1.146 160 G CA 1.094 46.315 45.100 0.202 0.000 0.769 160 G HN 0.320 nan 8.290 nan 0.000 0.547 161 M N -0.028 119.699 119.600 0.212 0.000 2.200 161 M HA 0.233 4.713 4.480 0.001 0.000 0.265 161 M C 2.142 178.588 176.300 0.243 0.000 1.066 161 M CA 0.829 56.271 55.300 0.237 0.000 1.127 161 M CB -0.386 32.431 32.600 0.361 0.000 1.379 161 M HN 0.149 nan 8.290 nan 0.000 0.420 162 L N 0.477 121.883 121.223 0.305 0.000 2.042 162 L HA -0.074 4.267 4.340 0.001 0.000 0.210 162 L C 2.281 179.176 176.870 0.041 0.000 1.076 162 L CA 2.283 57.245 54.840 0.203 0.000 0.749 162 L CB -1.217 40.885 42.059 0.072 0.000 0.893 162 L HN 0.343 nan 8.230 nan 0.000 0.432 163 A N -0.453 122.350 122.820 -0.027 0.000 1.877 163 A HA -0.252 4.068 4.320 0.001 0.000 0.216 163 A C 2.421 180.011 177.584 0.011 0.000 1.186 163 A CA 1.768 53.771 52.037 -0.055 0.000 0.620 163 A CB -0.655 18.297 19.000 -0.081 0.000 0.822 163 A HN 0.471 nan 8.150 nan 0.000 0.443 164 R N 0.307 120.833 120.500 0.043 0.000 2.091 164 R HA -0.060 4.280 4.340 0.001 0.000 0.238 164 R C 1.839 178.166 176.300 0.045 0.000 1.136 164 R CA 1.864 57.992 56.100 0.046 0.000 0.959 164 R CB -1.086 29.243 30.300 0.048 0.000 0.856 164 R HN 0.522 nan 8.270 nan 0.000 0.437 165 L N -0.168 121.083 121.223 0.046 0.000 2.083 165 L HA -0.097 4.244 4.340 0.001 0.000 0.209 165 L C 2.495 179.417 176.870 0.086 0.000 1.083 165 L CA 1.352 56.217 54.840 0.042 0.000 0.752 165 L CB -0.677 41.401 42.059 0.030 0.000 0.899 165 L HN 0.323 nan 8.230 nan 0.000 0.433 166 A N -0.267 122.609 122.820 0.093 0.000 1.933 166 A HA -0.129 4.191 4.320 0.001 0.000 0.218 166 A C 2.346 180.077 177.584 0.246 0.000 1.175 166 A CA 1.622 53.771 52.037 0.186 0.000 0.628 166 A CB -0.733 18.259 19.000 -0.013 0.000 0.814 166 A HN 0.188 nan 8.150 nan 0.000 0.444 167 V N 0.277 120.272 119.914 0.135 0.000 2.295 167 V HA -0.286 3.835 4.120 0.001 0.000 0.246 167 V C 2.348 178.505 176.094 0.106 0.000 1.049 167 V CA 2.345 64.720 62.300 0.126 0.000 1.024 167 V CB -0.917 30.952 31.823 0.077 0.000 0.648 167 V HN 0.662 nan 8.190 nan 0.000 0.447 168 E N 0.433 120.680 120.200 0.078 0.000 2.204 168 E HA -0.112 4.238 4.350 0.001 0.000 0.194 168 E C 2.136 178.763 176.600 0.045 0.000 0.989 168 E CA 1.090 57.519 56.400 0.049 0.000 0.824 168 E CB -0.301 29.414 29.700 0.026 0.000 0.756 168 E HN 0.604 nan 8.360 nan 0.000 0.477 169 A N 0.392 123.257 122.820 0.075 0.000 2.209 169 A HA 0.162 4.483 4.320 0.001 0.000 0.212 169 A C 1.793 179.358 177.584 -0.033 0.000 1.158 169 A CA 0.965 53.025 52.037 0.040 0.000 0.742 169 A CB -0.311 18.749 19.000 0.100 0.000 0.790 169 A HN 0.352 nan 8.150 nan 0.000 0.472 170 G N -2.334 106.476 108.800 0.016 0.000 2.144 170 G HA2 -0.207 3.754 3.960 0.001 0.000 0.218 170 G HA3 -0.207 3.754 3.960 0.001 0.000 0.218 170 G C -0.017 174.855 174.900 -0.046 0.000 0.988 170 G CA -0.189 44.896 45.100 -0.025 0.000 0.659 170 G HN 0.273 nan 8.290 nan 0.000 0.522 171 F N 1.853 121.825 119.950 0.036 0.000 2.629 171 F HA 0.184 4.711 4.527 0.001 0.000 0.377 171 F C 1.699 177.553 175.800 0.090 0.000 1.101 171 F CA 0.722 58.755 58.000 0.054 0.000 1.301 171 F CB 0.581 39.608 39.000 0.044 0.000 1.062 171 F HN 0.063 nan 8.300 nan 0.000 0.583 172 D N 1.619 122.194 120.400 0.292 0.000 2.224 172 D HA -0.152 4.489 4.640 0.001 0.000 0.205 172 D C -0.114 176.410 176.300 0.374 0.000 0.965 172 D CA 1.283 55.434 54.000 0.251 0.000 0.852 172 D CB 0.118 41.025 40.800 0.179 0.000 0.947 172 D HN 0.488 nan 8.370 nan 0.000 0.494 173 W N 0.305 121.707 121.300 0.172 0.000 3.274 173 W HA 0.380 5.040 4.660 0.001 0.000 0.327 173 W C -1.753 174.868 176.519 0.170 0.000 1.172 173 W CA -0.626 56.810 57.345 0.153 0.000 1.217 173 W CB 1.320 30.843 29.460 0.104 0.000 1.376 173 W HN -0.479 nan 8.180 nan 0.000 0.507 174 V N 6.178 125.970 119.914 -0.203 0.000 2.686 174 V HA 0.428 4.548 4.120 0.001 0.000 0.306 174 V C -1.778 174.090 176.094 -0.376 0.000 1.065 174 V CA -0.888 61.294 62.300 -0.198 0.000 0.894 174 V CB 1.791 33.568 31.823 -0.077 0.000 1.004 174 V HN 0.304 nan 8.190 nan 0.000 0.424 175 Y N 4.907 124.958 120.300 -0.414 0.000 2.354 175 Y HA 0.469 5.020 4.550 0.001 0.000 0.330 175 Y C -1.067 174.822 175.900 -0.018 0.000 1.011 175 Y CA -1.964 55.919 58.100 -0.362 0.000 1.099 175 Y CB 1.522 39.593 38.460 -0.649 0.000 1.179 175 Y HN 0.685 nan 8.280 nan 0.000 0.442 176 Y N 6.265 126.522 120.300 -0.071 0.000 2.570 176 Y HA 0.175 4.725 4.550 0.001 0.000 0.336 176 Y C 1.410 177.026 175.900 -0.473 0.000 1.284 176 Y CA 0.099 58.105 58.100 -0.156 0.000 1.761 176 Y CB -0.216 38.243 38.460 -0.001 0.000 1.724 176 Y HN 0.876 nan 8.280 nan 0.000 0.455 177 E N 1.331 121.204 120.200 -0.545 0.000 2.106 177 E HA -0.066 4.285 4.350 0.001 0.000 0.192 177 E C 0.215 176.601 176.600 -0.356 0.000 0.984 177 E CA 0.792 56.607 56.400 -0.976 0.000 0.806 177 E CB 0.267 29.660 29.700 -0.512 0.000 0.750 177 E HN 0.416 nan 8.360 nan 0.000 0.458 178 S N -1.766 113.805 115.700 -0.215 0.000 2.618 178 S HA 0.280 4.750 4.470 0.001 0.000 0.277 178 S C -0.057 174.601 174.600 0.096 0.000 1.138 178 S CA -0.814 57.345 58.200 -0.069 0.000 0.844 178 S CB 1.501 64.431 63.200 -0.451 0.000 1.127 178 S HN 0.112 nan 8.310 nan 0.000 0.474 179 K N 1.153 121.490 120.400 -0.104 0.000 2.362 179 K HA 0.034 4.355 4.320 0.001 0.000 0.200 179 K C 1.501 178.183 176.600 0.137 0.000 1.046 179 K CA 1.191 57.422 56.287 -0.092 0.000 0.952 179 K CB -0.159 32.129 32.500 -0.353 0.000 0.753 179 K HN 0.554 nan 8.250 nan 0.000 0.466 180 A N 1.214 124.085 122.820 0.085 0.000 2.267 180 A HA 0.022 4.342 4.320 0.001 0.000 0.213 180 A C 0.379 178.107 177.584 0.240 0.000 1.192 180 A CA 0.057 52.212 52.037 0.198 0.000 0.851 180 A CB -0.154 18.927 19.000 0.136 0.000 0.881 180 A HN 0.442 nan 8.150 nan 0.000 0.494 181 H N -2.407 116.704 119.070 0.068 0.000 2.987 181 H HA 0.471 5.028 4.556 0.001 0.000 0.316 181 H C -2.050 173.155 175.328 -0.206 0.000 1.380 181 H CA -1.149 54.780 56.048 -0.198 0.000 1.160 181 H CB 0.200 29.899 29.762 -0.105 0.000 1.865 181 H HN -0.082 nan 8.280 nan 0.000 0.521 182 I N 1.853 122.326 120.570 -0.161 0.000 2.412 182 I HA 0.195 4.365 4.170 0.001 0.000 0.296 182 I C 0.079 176.251 176.117 0.092 0.000 0.987 182 I CA -0.225 60.990 61.300 -0.141 0.000 1.180 182 I CB 0.939 38.758 38.000 -0.302 0.000 1.340 182 I HN 0.709 nan 8.210 nan 0.000 0.455 183 H N 4.659 123.754 119.070 0.041 0.000 2.488 183 H HA 0.556 5.112 4.556 0.001 0.000 0.322 183 H C -1.235 174.063 175.328 -0.050 0.000 1.078 183 H CA -0.159 55.943 56.048 0.090 0.000 1.260 183 H CB 1.191 31.117 29.762 0.273 0.000 1.425 183 H HN 0.631 nan 8.280 nan 0.000 0.471 184 C N 4.529 123.526 119.300 -0.505 0.000 2.441 184 C HA 0.660 5.121 4.460 0.001 0.000 0.318 184 C C -0.548 174.181 174.990 -0.435 0.000 1.222 184 C CA -0.695 57.980 59.018 -0.572 0.000 1.474 184 C CB 0.229 27.159 27.740 -1.350 0.000 2.125 184 C HN 0.943 nan 8.230 nan 0.000 0.479 185 S N 1.439 117.157 115.700 0.028 0.000 2.667 185 S HA 0.936 5.406 4.470 0.001 0.000 0.292 185 S C -0.728 174.086 174.600 0.356 0.000 1.126 185 S CA -0.607 57.696 58.200 0.173 0.000 0.881 185 S CB 1.380 64.670 63.200 0.150 0.000 1.132 185 S HN 1.496 nan 8.310 nan 0.000 0.492 186 V N -1.690 118.361 119.914 0.228 0.000 3.040 186 V HA 0.688 4.808 4.120 0.001 0.000 0.312 186 V C -0.646 175.504 176.094 0.092 0.000 1.115 186 V CA -1.364 61.033 62.300 0.161 0.000 0.998 186 V CB 1.077 32.952 31.823 0.086 0.000 1.042 186 V HN 1.020 nan 8.190 nan 0.000 0.433 187 K N 1.708 122.146 120.400 0.064 0.000 2.336 187 K HA 0.579 4.899 4.320 0.001 0.000 0.262 187 K C 0.656 177.269 176.600 0.022 0.000 0.992 187 K CA 0.349 56.657 56.287 0.035 0.000 0.927 187 K CB 0.654 33.169 32.500 0.025 0.000 0.956 187 K HN 1.095 nan 8.250 nan 0.000 0.495 188 A N 0.000 122.828 122.820 0.013 0.000 2.254 188 A HA 0.000 4.320 4.320 0.001 0.000 0.244 188 A CA 0.000 52.039 52.037 0.003 0.000 0.836 188 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 188 A HN 0.000 nan 8.150 nan 0.000 0.486