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 2p9p_1_G DATA FIRST_RESID 9 DATA SEQUENCE ARFRKVDVDE YDENKFVDXX XXXXXXXXXX XGEVDSCLRQ GNMTAALQAA DATA SEQUENCE LKNPPINTKS QAVKDRAGSI VLKVLISFKA NDIEKAVQSL DKNGVDLLMK DATA SEQUENCE YIYKGFESPS XXSSAVLLQW HEKALAAGGV GSIVRVLTAR KTV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.464 177.584 -0.199 0.000 1.274 9 A CA 0.000 51.956 52.037 -0.135 0.000 0.836 9 A CB 0.000 18.927 19.000 -0.121 0.000 0.831 10 R N -0.641 119.810 120.500 -0.081 0.000 3.272 10 R HA -0.389 3.951 4.340 0.000 0.000 0.425 10 R C 1.707 177.971 176.300 -0.060 0.000 0.688 10 R CA 3.620 59.705 56.100 -0.026 0.000 0.235 10 R CB -2.150 28.193 30.300 0.072 0.000 0.583 10 R HN 1.312 nan 8.270 nan 0.000 0.231 11 F N 0.660 120.609 119.950 -0.002 0.000 2.380 11 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 11 F C 2.034 177.834 175.800 0.000 0.000 1.064 11 F CA 1.779 59.776 58.000 -0.005 0.000 1.432 11 F CB -0.360 38.635 39.000 -0.008 0.000 1.089 11 F HN 0.155 nan 8.300 nan 0.000 0.562 12 R N 0.551 120.661 120.500 -0.650 0.000 2.223 12 R HA 0.111 4.451 4.340 0.000 0.000 0.198 12 R C 1.839 178.024 176.300 -0.191 0.000 0.984 12 R CA 0.403 56.218 56.100 -0.474 0.000 1.018 12 R CB -0.092 29.847 30.300 -0.601 0.000 0.945 12 R HN 0.299 nan 8.270 nan 0.000 0.479 13 K N 0.410 120.726 120.400 -0.141 0.000 2.362 13 K HA -0.011 4.309 4.320 0.000 0.000 0.200 13 K C 0.600 177.192 176.600 -0.013 0.000 1.046 13 K CA 0.462 56.712 56.287 -0.062 0.000 0.952 13 K CB 0.209 32.684 32.500 -0.042 0.000 0.753 13 K HN -0.038 nan 8.250 nan 0.000 0.466 14 V N 2.187 122.102 119.914 0.002 0.000 2.498 14 V HA 0.041 4.161 4.120 0.000 0.000 0.279 14 V C -0.919 175.217 176.094 0.071 0.000 1.048 14 V CA -0.548 61.780 62.300 0.048 0.000 0.967 14 V CB 1.243 33.092 31.823 0.043 0.000 0.988 14 V HN 0.078 nan 8.190 nan 0.000 0.473 15 D N 4.865 125.340 120.400 0.125 0.000 2.468 15 D HA 0.223 4.863 4.640 0.000 0.000 0.218 15 D C 0.874 177.315 176.300 0.236 0.000 1.155 15 D CA -0.072 54.009 54.000 0.135 0.000 0.924 15 D CB 1.212 42.072 40.800 0.101 0.000 1.029 15 D HN 0.326 nan 8.370 nan 0.000 0.515 16 V N 3.261 123.280 119.914 0.175 0.000 2.720 16 V HA -0.179 3.941 4.120 0.000 0.000 0.256 16 V C 1.704 177.932 176.094 0.225 0.000 1.082 16 V CA 1.359 63.780 62.300 0.203 0.000 1.101 16 V CB -0.307 31.581 31.823 0.109 0.000 0.693 16 V HN 0.576 nan 8.190 nan 0.000 0.479 17 D N -0.227 120.258 120.400 0.142 0.000 2.144 17 D HA -0.158 4.482 4.640 0.000 0.000 0.199 17 D C 2.194 178.528 176.300 0.057 0.000 0.984 17 D CA 0.883 54.937 54.000 0.089 0.000 0.834 17 D CB -0.079 40.754 40.800 0.054 0.000 0.955 17 D HN 0.359 nan 8.370 nan 0.000 0.465 18 E N 0.283 120.493 120.200 0.016 0.000 2.171 18 E HA -0.174 4.176 4.350 0.000 0.000 0.197 18 E C 1.228 177.629 176.600 -0.331 0.000 0.997 18 E CA 0.884 57.160 56.400 -0.206 0.000 0.810 18 E CB -0.111 29.358 29.700 -0.386 0.000 0.738 18 E HN 0.525 nan 8.360 nan 0.000 0.467 19 Y N 0.163 120.472 120.300 0.015 0.000 2.485 19 Y HA 0.147 4.697 4.550 0.000 0.000 0.260 19 Y C 0.659 176.567 175.900 0.015 0.000 1.173 19 Y CA -0.587 57.521 58.100 0.013 0.000 1.252 19 Y CB 0.249 38.717 38.460 0.013 0.000 1.123 19 Y HN -0.175 nan 8.280 nan 0.000 0.524 20 D N 2.057 122.530 120.400 0.121 0.000 2.371 20 D HA -0.075 4.565 4.640 0.000 0.000 0.256 20 D C -0.214 176.121 176.300 0.058 0.000 1.193 20 D CA 0.232 54.284 54.000 0.086 0.000 0.881 20 D CB 0.816 41.657 40.800 0.068 0.000 1.143 20 D HN 0.065 nan 8.370 nan 0.000 0.473 21 E N 4.041 124.274 120.200 0.056 0.000 1.861 21 E HA 0.119 4.469 4.350 0.000 0.000 0.263 21 E C -0.504 176.119 176.600 0.038 0.000 1.137 21 E CA -0.127 56.297 56.400 0.041 0.000 0.944 21 E CB -0.433 29.290 29.700 0.038 0.000 1.092 21 E HN 0.461 nan 8.360 nan 0.000 0.420 22 N N 2.575 121.300 118.700 0.042 0.000 2.804 22 N HA -0.067 4.673 4.740 0.000 0.000 0.190 22 N C -0.077 175.472 175.510 0.064 0.000 1.303 22 N CA -0.086 52.992 53.050 0.048 0.000 2.109 22 N CB 0.090 38.602 38.487 0.041 0.000 1.106 22 N HN 0.292 nan 8.380 nan 0.000 0.740 23 K N -0.141 120.297 120.400 0.063 0.000 2.583 23 K HA 0.386 4.706 4.320 0.000 0.000 0.266 23 K C -0.813 175.881 176.600 0.157 0.000 1.037 23 K CA -0.210 56.130 56.287 0.088 0.000 0.996 23 K CB 0.712 33.240 32.500 0.047 0.000 1.307 23 K HN -0.098 nan 8.250 nan 0.000 0.502 24 F N 0.796 120.737 119.950 -0.016 0.000 2.540 24 F HA 0.472 4.999 4.527 0.000 0.000 0.317 24 F C -1.508 174.279 175.800 -0.021 0.000 1.104 24 F CA -0.630 57.361 58.000 -0.016 0.000 0.913 24 F CB 1.623 40.613 39.000 -0.015 0.000 1.170 24 F HN 0.060 nan 8.300 nan 0.000 0.450 25 V N 5.228 124.604 119.914 -0.895 0.000 2.733 25 V HA 0.306 4.426 4.120 0.000 0.000 0.306 25 V C -0.526 175.001 176.094 -0.944 0.000 1.084 25 V CA -1.074 60.820 62.300 -0.677 0.000 0.905 25 V CB 1.793 33.420 31.823 -0.326 0.000 1.010 25 V HN 0.712 nan 8.190 nan 0.000 0.424 41 E N 0.952 121.148 120.200 -0.006 0.000 2.085 41 E HA -0.112 4.238 4.350 0.000 0.000 0.194 41 E C 2.384 178.983 176.600 -0.003 0.000 0.994 41 E CA 1.920 58.319 56.400 -0.003 0.000 0.801 41 E CB -0.036 29.664 29.700 -0.000 0.000 0.743 41 E HN 0.290 nan 8.360 nan 0.000 0.453 42 V N 1.425 121.334 119.914 -0.007 0.000 2.379 42 V HA -0.191 3.929 4.120 0.000 0.000 0.245 42 V C 1.986 178.076 176.094 -0.008 0.000 1.044 42 V CA 1.925 64.220 62.300 -0.008 0.000 1.036 42 V CB -0.522 31.287 31.823 -0.023 0.000 0.664 42 V HN 0.208 nan 8.190 nan 0.000 0.453 43 D N -0.266 120.127 120.400 -0.012 0.000 2.218 43 D HA -0.108 4.532 4.640 0.000 0.000 0.204 43 D C 2.341 178.636 176.300 -0.008 0.000 0.976 43 D CA 1.454 55.447 54.000 -0.012 0.000 0.853 43 D CB -0.005 40.787 40.800 -0.013 0.000 0.939 43 D HN 0.435 nan 8.370 nan 0.000 0.481 44 S N -0.457 115.240 115.700 -0.006 0.000 2.355 44 S HA -0.147 4.323 4.470 0.000 0.000 0.210 44 S C 2.380 176.977 174.600 -0.004 0.000 1.035 44 S CA 1.739 59.936 58.200 -0.005 0.000 1.011 44 S CB -0.754 62.444 63.200 -0.002 0.000 1.000 44 S HN 0.441 nan 8.310 nan 0.000 0.423 45 C N 1.921 121.222 119.300 0.000 0.000 2.396 45 C HA -0.089 4.371 4.460 0.000 0.000 0.279 45 C C 2.574 177.563 174.990 -0.003 0.000 1.229 45 C CA 0.782 59.802 59.018 0.003 0.000 1.801 45 C CB -1.978 25.770 27.740 0.015 0.000 2.050 45 C HN 0.617 nan 8.230 nan 0.000 0.491 46 L N 0.296 121.518 121.223 -0.002 0.000 2.007 46 L HA -0.069 4.271 4.340 0.000 0.000 0.205 46 L C 2.682 179.540 176.870 -0.020 0.000 1.073 46 L CA 1.419 56.254 54.840 -0.009 0.000 0.744 46 L CB -0.422 41.635 42.059 -0.004 0.000 0.898 46 L HN 0.254 nan 8.230 nan 0.000 0.435 47 R N -0.211 120.280 120.500 -0.015 0.000 2.362 47 R HA -0.103 4.237 4.340 0.000 0.000 0.204 47 R C 0.822 177.111 176.300 -0.017 0.000 1.088 47 R CA 0.368 56.458 56.100 -0.016 0.000 1.121 47 R CB -0.046 30.247 30.300 -0.012 0.000 0.954 47 R HN 0.576 nan 8.270 nan 0.000 0.478 48 Q N -1.598 118.190 119.800 -0.020 0.000 2.103 48 Q HA 0.166 4.506 4.340 0.000 0.000 0.219 48 Q C 0.756 176.739 176.000 -0.029 0.000 0.784 48 Q CA 0.306 56.097 55.803 -0.020 0.000 1.014 48 Q CB 1.781 30.511 28.738 -0.014 0.000 1.183 48 Q HN 0.419 nan 8.270 nan 0.000 0.469 49 G N 1.938 110.713 108.800 -0.043 0.000 2.184 49 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 49 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 49 G C 0.364 175.217 174.900 -0.077 0.000 0.975 49 G CA 0.410 45.469 45.100 -0.068 0.000 0.642 49 G HN 0.332 nan 8.290 nan 0.000 0.536 50 N N 1.565 120.238 118.700 -0.044 0.000 2.542 50 N HA 0.138 4.878 4.740 0.000 0.000 0.234 50 N C 2.218 177.721 175.510 -0.012 0.000 1.257 50 N CA 0.596 53.631 53.050 -0.025 0.000 0.883 50 N CB -0.187 38.299 38.487 -0.002 0.000 1.197 50 N HN 0.337 nan 8.380 nan 0.000 0.488 51 M N 0.205 119.755 119.600 -0.083 0.000 3.122 51 M HA -0.327 4.153 4.480 0.000 0.000 0.267 51 M C 1.914 178.351 176.300 0.228 0.000 0.962 51 M CA 1.918 57.162 55.300 -0.092 0.000 1.010 51 M CB -2.091 30.096 32.600 -0.687 0.000 1.368 51 M HN 0.201 nan 8.290 nan 0.000 0.517 52 T N 0.996 115.709 114.554 0.265 0.000 2.620 52 T HA -0.179 4.171 4.350 0.000 0.000 0.267 52 T C 1.812 176.625 174.700 0.188 0.000 1.044 52 T CA 2.581 64.862 62.100 0.301 0.000 1.161 52 T CB -0.583 68.400 68.868 0.191 0.000 0.862 52 T HN 0.611 nan 8.240 nan 0.000 0.438 53 A N 1.189 124.079 122.820 0.116 0.000 1.940 53 A HA 0.094 4.414 4.320 0.000 0.000 0.219 53 A C 2.633 180.264 177.584 0.079 0.000 1.176 53 A CA 2.027 54.111 52.037 0.078 0.000 0.631 53 A CB -1.086 17.943 19.000 0.049 0.000 0.814 53 A HN 0.553 nan 8.150 nan 0.000 0.446 54 A N -0.341 122.537 122.820 0.096 0.000 1.877 54 A HA -0.038 4.282 4.320 0.000 0.000 0.216 54 A C 2.103 179.736 177.584 0.082 0.000 1.186 54 A CA 1.772 53.856 52.037 0.079 0.000 0.620 54 A CB -0.727 18.328 19.000 0.091 0.000 0.822 54 A HN 0.678 nan 8.150 nan 0.000 0.443 55 L N 0.285 121.599 121.223 0.152 0.000 1.951 55 L HA -0.296 4.044 4.340 0.000 0.000 0.222 55 L C 2.656 179.555 176.870 0.048 0.000 1.078 55 L CA 2.788 57.691 54.840 0.104 0.000 0.778 55 L CB -1.142 41.028 42.059 0.186 0.000 0.893 55 L HN 0.592 nan 8.230 nan 0.000 0.436 56 Q N -0.520 119.323 119.800 0.071 0.000 2.173 56 Q HA -0.265 4.076 4.340 0.000 0.000 0.208 56 Q C 2.148 178.167 176.000 0.031 0.000 0.989 56 Q CA 1.786 57.620 55.803 0.051 0.000 0.872 56 Q CB -0.668 28.103 28.738 0.055 0.000 0.909 56 Q HN 0.720 nan 8.270 nan 0.000 0.420 57 A N 1.483 124.320 122.820 0.028 0.000 1.908 57 A HA -0.137 4.183 4.320 0.000 0.000 0.218 57 A C 2.373 179.951 177.584 -0.009 0.000 1.181 57 A CA 1.808 53.853 52.037 0.012 0.000 0.627 57 A CB -0.765 18.243 19.000 0.013 0.000 0.818 57 A HN 0.430 nan 8.150 nan 0.000 0.445 58 A N -0.588 122.213 122.820 -0.033 0.000 1.968 58 A HA 0.138 4.458 4.320 0.000 0.000 0.217 58 A C 1.902 179.434 177.584 -0.086 0.000 1.169 58 A CA 1.066 53.049 52.037 -0.090 0.000 0.638 58 A CB -0.489 18.416 19.000 -0.158 0.000 0.812 58 A HN 0.452 nan 8.150 nan 0.000 0.446 59 L N -0.402 120.802 121.223 -0.031 0.000 2.622 59 L HA -0.002 4.339 4.340 0.000 0.000 0.233 59 L C 1.137 178.050 176.870 0.072 0.000 1.156 59 L CA 0.262 55.132 54.840 0.050 0.000 0.866 59 L CB -0.462 41.640 42.059 0.071 0.000 0.980 59 L HN 0.298 nan 8.230 nan 0.000 0.448 60 K N 0.683 121.105 120.400 0.038 0.000 2.138 60 K HA 0.052 4.372 4.320 0.000 0.000 0.251 60 K C 0.311 176.941 176.600 0.049 0.000 1.015 60 K CA -0.560 55.750 56.287 0.039 0.000 0.917 60 K CB 0.465 32.978 32.500 0.022 0.000 1.021 60 K HN 0.033 nan 8.250 nan 0.000 0.485 61 N N 2.715 121.439 118.700 0.041 0.000 2.903 61 N HA -0.148 4.592 4.740 0.000 0.000 0.296 61 N C -2.350 173.194 175.510 0.057 0.000 1.037 61 N CA 0.457 53.531 53.050 0.039 0.000 0.841 61 N CB -1.106 37.397 38.487 0.026 0.000 0.958 61 N HN 0.476 nan 8.380 nan 0.000 0.605 62 P HA 0.162 nan 4.420 nan 0.000 0.276 62 P C -2.155 175.184 177.300 0.064 0.000 1.235 62 P CA -1.253 61.917 63.100 0.118 0.000 0.772 62 P CB 0.542 32.317 31.700 0.124 0.000 0.871 63 P HA 0.028 nan 4.420 nan 0.000 0.301 63 P C 1.391 178.700 177.300 0.016 0.000 1.445 63 P CA 0.353 63.477 63.100 0.040 0.000 0.741 63 P CB -0.581 31.149 31.700 0.051 0.000 1.426 64 I N -0.296 120.276 120.570 0.003 0.000 2.479 64 I HA -0.289 3.881 4.170 0.000 0.000 0.258 64 I C 1.143 177.252 176.117 -0.014 0.000 1.165 64 I CA 1.411 62.699 61.300 -0.019 0.000 1.422 64 I CB 0.006 37.990 38.000 -0.026 0.000 1.087 64 I HN 0.177 nan 8.210 nan 0.000 0.441 65 N N -0.295 118.402 118.700 -0.005 0.000 2.177 65 N HA 0.049 4.789 4.740 0.000 0.000 0.218 65 N C 0.395 175.902 175.510 -0.005 0.000 1.182 65 N CA 0.232 53.278 53.050 -0.007 0.000 0.882 65 N CB 0.498 38.982 38.487 -0.006 0.000 1.052 65 N HN 0.297 nan 8.380 nan 0.000 0.519 66 T N -1.461 113.093 114.554 -0.001 0.000 2.889 66 T HA 0.267 4.617 4.350 0.000 0.000 0.291 66 T C 1.210 175.909 174.700 -0.002 0.000 0.995 66 T CA -0.386 61.714 62.100 0.001 0.000 1.092 66 T CB 2.204 71.076 68.868 0.006 0.000 0.954 66 T HN -0.257 nan 8.240 nan 0.000 0.506 67 K N 1.529 121.927 120.400 -0.003 0.000 2.155 67 K HA -0.001 4.319 4.320 0.000 0.000 0.203 67 K C 1.418 178.018 176.600 -0.001 0.000 1.052 67 K CA 0.645 56.929 56.287 -0.005 0.000 0.948 67 K CB -0.322 32.174 32.500 -0.007 0.000 0.728 67 K HN 0.816 nan 8.250 nan 0.000 0.448 68 S N 1.778 117.478 115.700 0.001 0.000 2.465 68 S HA 0.035 4.505 4.470 0.000 0.000 0.280 68 S C 1.079 175.684 174.600 0.008 0.000 1.232 68 S CA -0.363 57.840 58.200 0.004 0.000 1.066 68 S CB 1.192 64.395 63.200 0.005 0.000 0.929 68 S HN 0.069 nan 8.310 nan 0.000 0.494 69 Q N 3.731 123.536 119.800 0.008 0.000 2.170 69 Q HA -0.098 4.242 4.340 0.000 0.000 0.203 69 Q C 2.419 178.428 176.000 0.016 0.000 0.976 69 Q CA 1.608 57.419 55.803 0.013 0.000 0.858 69 Q CB -1.021 27.724 28.738 0.012 0.000 0.907 69 Q HN 0.981 nan 8.270 nan 0.000 0.433 70 A N 0.598 123.426 122.820 0.012 0.000 1.870 70 A HA -0.254 4.066 4.320 0.000 0.000 0.219 70 A C 2.244 179.837 177.584 0.015 0.000 1.286 70 A CA 2.473 54.517 52.037 0.011 0.000 0.682 70 A CB -1.392 17.613 19.000 0.008 0.000 0.844 70 A HN 0.298 nan 8.150 nan 0.000 0.460 71 V N 0.253 120.176 119.914 0.015 0.000 2.392 71 V HA -0.283 3.837 4.120 0.000 0.000 0.249 71 V C 2.368 178.480 176.094 0.030 0.000 1.059 71 V CA 2.859 65.170 62.300 0.018 0.000 1.051 71 V CB -0.687 31.145 31.823 0.016 0.000 0.658 71 V HN 0.632 nan 8.190 nan 0.000 0.455 72 K N -0.213 120.207 120.400 0.033 0.000 2.009 72 K HA -0.221 4.099 4.320 0.000 0.000 0.210 72 K C 1.810 178.450 176.600 0.066 0.000 1.049 72 K CA 2.189 58.506 56.287 0.051 0.000 0.929 72 K CB -0.461 32.060 32.500 0.035 0.000 0.714 72 K HN 0.558 nan 8.250 nan 0.000 0.440 73 D N -0.020 120.407 120.400 0.045 0.000 2.178 73 D HA -0.133 4.507 4.640 0.000 0.000 0.202 73 D C 1.875 178.193 176.300 0.030 0.000 0.974 73 D CA 0.822 54.847 54.000 0.042 0.000 0.841 73 D CB -0.060 40.757 40.800 0.028 0.000 0.953 73 D HN 0.164 nan 8.370 nan 0.000 0.478 74 R N 0.864 121.377 120.500 0.022 0.000 2.091 74 R HA -0.148 4.192 4.340 0.000 0.000 0.238 74 R C 1.974 178.271 176.300 -0.004 0.000 1.136 74 R CA 1.608 57.712 56.100 0.007 0.000 0.959 74 R CB -0.213 30.091 30.300 0.006 0.000 0.856 74 R HN 0.181 nan 8.270 nan 0.000 0.437 75 A N 0.476 123.305 122.820 0.015 0.000 1.855 75 A HA -0.025 4.295 4.320 0.000 0.000 0.215 75 A C 2.465 179.996 177.584 -0.088 0.000 1.191 75 A CA 1.521 53.553 52.037 -0.009 0.000 0.613 75 A CB -1.394 17.650 19.000 0.073 0.000 0.829 75 A HN 0.584 nan 8.150 nan 0.000 0.442 76 G N -0.532 108.278 108.800 0.017 0.000 2.485 76 G HA2 -0.163 3.797 3.960 0.000 0.000 0.221 76 G HA3 -0.163 3.797 3.960 0.000 0.000 0.221 76 G C 1.710 176.538 174.900 -0.120 0.000 1.115 76 G CA 1.438 46.514 45.100 -0.039 0.000 0.751 76 G HN 0.506 nan 8.290 nan 0.000 0.567 77 S N 0.549 116.205 115.700 -0.073 0.000 2.368 77 S HA -0.026 4.444 4.470 0.000 0.000 0.224 77 S C 2.247 176.782 174.600 -0.108 0.000 1.029 77 S CA 0.931 59.088 58.200 -0.072 0.000 0.988 77 S CB -0.194 62.983 63.200 -0.039 0.000 0.838 77 S HN 0.423 nan 8.310 nan 0.000 0.462 78 I N 1.494 121.991 120.570 -0.122 0.000 2.226 78 I HA -0.139 4.031 4.170 0.000 0.000 0.245 78 I C 2.194 178.196 176.117 -0.193 0.000 1.100 78 I CA 0.836 62.059 61.300 -0.128 0.000 1.374 78 I CB -0.653 37.279 38.000 -0.114 0.000 1.057 78 I HN 0.133 nan 8.210 nan 0.000 0.413 79 V N 0.733 120.460 119.914 -0.311 0.000 2.261 79 V HA -0.280 3.840 4.120 0.000 0.000 0.246 79 V C 2.441 178.321 176.094 -0.358 0.000 1.047 79 V CA 1.699 63.733 62.300 -0.443 0.000 1.015 79 V CB -0.714 30.578 31.823 -0.884 0.000 0.642 79 V HN 0.333 nan 8.190 nan 0.000 0.446 80 L N 0.692 121.743 121.223 -0.288 0.000 2.012 80 L HA -0.206 4.134 4.340 0.000 0.000 0.210 80 L C 2.490 179.247 176.870 -0.188 0.000 1.073 80 L CA 2.367 57.068 54.840 -0.231 0.000 0.748 80 L CB -0.908 41.068 42.059 -0.138 0.000 0.891 80 L HN 0.352 nan 8.230 nan 0.000 0.431 81 K N -1.387 118.931 120.400 -0.136 0.000 2.218 81 K HA -0.150 4.170 4.320 0.000 0.000 0.205 81 K C 1.680 178.238 176.600 -0.070 0.000 1.046 81 K CA 1.650 57.886 56.287 -0.085 0.000 0.933 81 K CB -0.005 32.455 32.500 -0.066 0.000 0.728 81 K HN 0.335 nan 8.250 nan 0.000 0.454 82 V N 1.068 120.916 119.914 -0.110 0.000 2.725 82 V HA -0.115 4.005 4.120 0.000 0.000 0.247 82 V C 2.007 178.089 176.094 -0.021 0.000 1.058 82 V CA 0.961 63.242 62.300 -0.033 0.000 1.080 82 V CB -0.148 31.645 31.823 -0.049 0.000 0.713 82 V HN 0.299 nan 8.190 nan 0.000 0.465 83 L N -0.805 120.205 121.223 -0.354 0.000 2.217 83 L HA -0.092 4.248 4.340 0.000 0.000 0.211 83 L C 2.293 179.083 176.870 -0.132 0.000 1.107 83 L CA 1.084 55.485 54.840 -0.732 0.000 0.783 83 L CB -0.468 40.851 42.059 -1.234 0.000 0.919 83 L HN 0.282 nan 8.230 nan 0.000 0.442 84 I N -0.350 120.193 120.570 -0.045 0.000 2.277 84 I HA -0.154 4.016 4.170 0.000 0.000 0.243 84 I C 2.354 178.555 176.117 0.140 0.000 1.094 84 I CA 1.142 62.478 61.300 0.061 0.000 1.393 84 I CB -0.371 37.636 38.000 0.012 0.000 1.078 84 I HN 0.003 nan 8.210 nan 0.000 0.417 85 S N 0.162 115.935 115.700 0.121 0.000 2.641 85 S HA -0.021 4.449 4.470 0.000 0.000 0.239 85 S C 0.488 175.160 174.600 0.120 0.000 0.972 85 S CA 0.342 58.599 58.200 0.095 0.000 0.954 85 S CB -0.747 62.482 63.200 0.049 0.000 0.767 85 S HN 0.114 nan 8.310 nan 0.000 0.539 86 F N 1.849 121.892 119.950 0.153 0.000 2.377 86 F HA 0.404 4.931 4.527 0.000 0.000 0.328 86 F C 0.227 176.123 175.800 0.160 0.000 1.094 86 F CA -0.970 57.165 58.000 0.224 0.000 1.093 86 F CB 0.832 40.130 39.000 0.496 0.000 1.214 86 F HN -0.258 nan 8.300 nan 0.000 0.518 87 K N 3.103 123.603 120.400 0.167 0.000 2.268 87 K HA 0.485 4.805 4.320 0.000 0.000 0.276 87 K C 0.739 177.438 176.600 0.165 0.000 1.080 87 K CA 0.031 56.385 56.287 0.112 0.000 0.910 87 K CB 0.625 33.123 32.500 -0.003 0.000 1.163 87 K HN 0.637 nan 8.250 nan 0.000 0.465 88 A N 3.588 126.490 122.820 0.137 0.000 1.853 88 A HA -0.400 3.920 4.320 0.000 0.000 0.255 88 A C 1.680 179.285 177.584 0.036 0.000 2.273 88 A CA 2.593 54.677 52.037 0.079 0.000 0.797 88 A CB -0.737 18.295 19.000 0.053 0.000 0.844 88 A HN 0.822 nan 8.150 nan 0.000 0.520 89 N N -0.129 118.591 118.700 0.034 0.000 2.381 89 N HA -0.093 4.647 4.740 0.000 0.000 0.182 89 N C 0.728 176.256 175.510 0.029 0.000 1.025 89 N CA 1.526 54.584 53.050 0.013 0.000 0.888 89 N CB -0.516 37.977 38.487 0.010 0.000 0.965 89 N HN 0.632 nan 8.380 nan 0.000 0.438 90 D N 0.442 120.900 120.400 0.097 0.000 2.363 90 D HA 0.093 4.733 4.640 0.000 0.000 0.220 90 D C 1.873 178.326 176.300 0.255 0.000 0.994 90 D CA 0.030 54.141 54.000 0.185 0.000 0.890 90 D CB 0.134 41.026 40.800 0.154 0.000 0.906 90 D HN 0.278 nan 8.370 nan 0.000 0.530 91 I N 0.598 121.164 120.570 -0.006 0.000 2.058 91 I HA -0.273 3.897 4.170 0.000 0.000 0.235 91 I C 2.420 178.279 176.117 -0.430 0.000 1.053 91 I CA 1.209 62.195 61.300 -0.524 0.000 1.313 91 I CB -0.314 37.236 38.000 -0.750 0.000 1.039 91 I HN 0.009 nan 8.210 nan 0.000 0.396 92 E N 1.423 121.458 120.200 -0.274 0.000 2.068 92 E HA -0.373 3.977 4.350 0.000 0.000 0.207 92 E C 2.217 178.742 176.600 -0.125 0.000 1.032 92 E CA 2.381 58.669 56.400 -0.187 0.000 0.839 92 E CB -0.141 29.491 29.700 -0.114 0.000 0.758 92 E HN 0.286 nan 8.360 nan 0.000 0.457 93 K N 0.030 120.393 120.400 -0.062 0.000 2.052 93 K HA -0.287 4.033 4.320 0.000 0.000 0.215 93 K C 2.047 178.643 176.600 -0.007 0.000 1.053 93 K CA 1.835 58.115 56.287 -0.011 0.000 0.934 93 K CB -0.355 32.166 32.500 0.035 0.000 0.717 93 K HN 0.203 nan 8.250 nan 0.000 0.450 94 A N 0.744 123.561 122.820 -0.005 0.000 1.851 94 A HA -0.154 4.166 4.320 0.000 0.000 0.216 94 A C 2.335 179.887 177.584 -0.054 0.000 1.195 94 A CA 2.051 54.089 52.037 0.003 0.000 0.622 94 A CB -0.974 17.977 19.000 -0.082 0.000 0.831 94 A HN 0.219 nan 8.150 nan 0.000 0.444 95 V N 0.247 120.065 119.914 -0.161 0.000 2.250 95 V HA -0.365 3.755 4.120 0.000 0.000 0.250 95 V C 2.427 178.492 176.094 -0.049 0.000 1.060 95 V CA 2.422 64.656 62.300 -0.109 0.000 1.030 95 V CB -0.999 30.721 31.823 -0.172 0.000 0.643 95 V HN 0.702 nan 8.190 nan 0.000 0.445 96 Q N -0.046 119.723 119.800 -0.051 0.000 2.557 96 Q HA -0.063 4.277 4.340 0.000 0.000 0.217 96 Q C 1.960 177.957 176.000 -0.006 0.000 0.978 96 Q CA 1.030 56.818 55.803 -0.026 0.000 0.950 96 Q CB -0.131 28.590 28.738 -0.029 0.000 0.991 96 Q HN 0.811 nan 8.270 nan 0.000 0.533 97 S N -1.010 114.693 115.700 0.006 0.000 2.524 97 S HA 0.171 4.641 4.470 0.000 0.000 0.215 97 S C 0.421 175.036 174.600 0.025 0.000 0.986 97 S CA -0.417 57.795 58.200 0.021 0.000 0.911 97 S CB 0.305 63.529 63.200 0.039 0.000 0.805 97 S HN 0.142 nan 8.310 nan 0.000 0.501 98 L N 3.477 124.713 121.223 0.022 0.000 2.307 98 L HA 0.455 4.795 4.340 0.000 0.000 0.282 98 L C -0.041 176.840 176.870 0.018 0.000 1.051 98 L CA -1.031 53.825 54.840 0.027 0.000 0.804 98 L CB 0.993 43.074 42.059 0.037 0.000 1.197 98 L HN 0.306 nan 8.230 nan 0.000 0.431 99 D N 2.667 123.078 120.400 0.018 0.000 2.363 99 D HA 0.007 4.647 4.640 0.000 0.000 0.240 99 D C 0.621 176.928 176.300 0.011 0.000 1.236 99 D CA -0.487 53.520 54.000 0.012 0.000 0.927 99 D CB 0.871 41.678 40.800 0.013 0.000 1.150 99 D HN 0.232 nan 8.370 nan 0.000 0.458 100 K N 0.532 120.936 120.400 0.006 0.000 2.074 100 K HA -0.149 4.171 4.320 0.000 0.000 0.209 100 K C 1.473 178.076 176.600 0.005 0.000 1.048 100 K CA 0.999 57.288 56.287 0.003 0.000 0.926 100 K CB -0.584 31.915 32.500 -0.001 0.000 0.713 100 K HN 0.471 nan 8.250 nan 0.000 0.444 101 N N 0.291 118.995 118.700 0.007 0.000 2.364 101 N HA -0.090 4.650 4.740 0.000 0.000 0.183 101 N C 1.761 177.281 175.510 0.016 0.000 1.022 101 N CA 1.146 54.200 53.050 0.007 0.000 0.883 101 N CB -0.168 38.323 38.487 0.007 0.000 0.965 101 N HN 0.378 nan 8.380 nan 0.000 0.438 102 G N 0.524 109.338 108.800 0.024 0.000 2.395 102 G HA2 -0.106 3.854 3.960 0.000 0.000 0.214 102 G HA3 -0.106 3.854 3.960 0.000 0.000 0.214 102 G C 1.683 176.610 174.900 0.045 0.000 1.177 102 G CA 0.283 45.407 45.100 0.039 0.000 0.794 102 G HN 0.147 nan 8.290 nan 0.000 0.532 103 V N 1.546 121.479 119.914 0.031 0.000 2.392 103 V HA -0.187 3.933 4.120 0.000 0.000 0.249 103 V C 2.546 178.656 176.094 0.026 0.000 1.059 103 V CA 2.288 64.605 62.300 0.029 0.000 1.051 103 V CB -0.479 31.348 31.823 0.007 0.000 0.658 103 V HN 0.247 nan 8.190 nan 0.000 0.455 104 D N -0.232 120.176 120.400 0.013 0.000 2.084 104 D HA -0.148 4.492 4.640 0.000 0.000 0.194 104 D C 1.890 178.185 176.300 -0.008 0.000 0.990 104 D CA 1.139 55.138 54.000 -0.002 0.000 0.826 104 D CB -0.393 40.399 40.800 -0.013 0.000 0.971 104 D HN 0.322 nan 8.370 nan 0.000 0.453 105 L N 0.372 121.596 121.223 0.002 0.000 2.083 105 L HA -0.048 4.292 4.340 0.000 0.000 0.209 105 L C 1.985 178.883 176.870 0.048 0.000 1.083 105 L CA 1.243 56.072 54.840 -0.019 0.000 0.752 105 L CB -0.776 41.307 42.059 0.041 0.000 0.899 105 L HN 0.065 nan 8.230 nan 0.000 0.433 106 L N -0.893 120.402 121.223 0.119 0.000 1.970 106 L HA -0.242 4.098 4.340 0.000 0.000 0.212 106 L C 2.517 179.460 176.870 0.123 0.000 1.071 106 L CA 2.347 57.289 54.840 0.169 0.000 0.751 106 L CB -0.656 41.483 42.059 0.133 0.000 0.889 106 L HN 0.394 nan 8.230 nan 0.000 0.432 107 M N -0.396 119.250 119.600 0.077 0.000 2.192 107 M HA -0.268 4.212 4.480 0.000 0.000 0.259 107 M C 2.089 178.480 176.300 0.152 0.000 1.071 107 M CA 1.827 57.187 55.300 0.099 0.000 1.082 107 M CB -0.422 32.221 32.600 0.071 0.000 1.373 107 M HN 0.202 nan 8.290 nan 0.000 0.408 108 K N -1.802 118.609 120.400 0.018 0.000 2.057 108 K HA -0.144 4.176 4.320 0.000 0.000 0.206 108 K C 1.977 178.541 176.600 -0.060 0.000 1.050 108 K CA 1.697 57.945 56.287 -0.065 0.000 0.935 108 K CB -0.359 32.001 32.500 -0.232 0.000 0.715 108 K HN 0.420 nan 8.250 nan 0.000 0.439 109 Y N 1.145 121.444 120.300 -0.001 0.000 2.200 109 Y HA -0.170 4.380 4.550 0.000 0.000 0.290 109 Y C 2.213 178.044 175.900 -0.114 0.000 1.137 109 Y CA 0.704 58.771 58.100 -0.055 0.000 1.163 109 Y CB -0.075 38.331 38.460 -0.090 0.000 0.988 109 Y HN -0.011 nan 8.280 nan 0.000 0.518 110 I N -1.028 119.547 120.570 0.008 0.000 2.118 110 I HA -0.396 3.774 4.170 0.000 0.000 0.241 110 I C 1.833 177.652 176.117 -0.497 0.000 1.070 110 I CA 1.714 62.856 61.300 -0.262 0.000 1.327 110 I CB -0.565 37.285 38.000 -0.251 0.000 1.034 110 I HN 0.241 nan 8.210 nan 0.000 0.405 111 Y N 0.727 120.860 120.300 -0.277 0.000 2.274 111 Y HA -0.229 4.321 4.550 0.000 0.000 0.290 111 Y C 2.567 178.431 175.900 -0.059 0.000 1.145 111 Y CA 1.235 59.224 58.100 -0.184 0.000 1.203 111 Y CB -0.322 38.116 38.460 -0.036 0.000 0.984 111 Y HN 0.017 nan 8.280 nan 0.000 0.533 112 K N 0.205 120.653 120.400 0.081 0.000 2.026 112 K HA -0.113 4.207 4.320 0.000 0.000 0.208 112 K C 2.349 178.991 176.600 0.069 0.000 1.048 112 K CA 1.222 57.562 56.287 0.089 0.000 0.929 112 K CB -0.967 31.608 32.500 0.125 0.000 0.713 112 K HN 0.435 nan 8.250 nan 0.000 0.439 113 G N 0.296 109.094 108.800 -0.002 0.000 2.446 113 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 113 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 113 G C 1.602 176.588 174.900 0.144 0.000 1.168 113 G CA 0.591 45.696 45.100 0.009 0.000 0.771 113 G HN 0.350 nan 8.290 nan 0.000 0.551 114 F N 0.908 120.846 119.950 -0.020 0.000 2.380 114 F HA -0.083 4.444 4.527 0.000 0.000 0.299 114 F C 2.299 178.098 175.800 -0.002 0.000 1.064 114 F CA 0.604 58.583 58.000 -0.034 0.000 1.432 114 F CB 0.135 39.086 39.000 -0.082 0.000 1.089 114 F HN 0.266 nan 8.300 nan 0.000 0.562 115 E N -0.430 119.890 120.200 0.199 0.000 2.419 115 E HA 0.076 4.426 4.350 0.000 0.000 0.190 115 E C -0.255 176.395 176.600 0.082 0.000 1.040 115 E CA -0.069 56.405 56.400 0.122 0.000 0.900 115 E CB 0.362 30.128 29.700 0.109 0.000 1.054 115 E HN 0.007 nan 8.360 nan 0.000 0.462 116 S N 1.807 117.558 115.700 0.084 0.000 2.488 116 S HA 0.230 4.700 4.470 0.000 0.000 0.151 116 S C -2.587 172.044 174.600 0.053 0.000 1.401 116 S CA -0.972 57.261 58.200 0.055 0.000 1.221 116 S CB 0.992 64.219 63.200 0.045 0.000 1.407 116 S HN 0.045 nan 8.310 nan 0.000 0.406 117 P HA 0.565 nan 4.420 nan 0.000 0.275 117 P C -0.226 177.087 177.300 0.023 0.000 1.228 117 P CA -0.008 63.110 63.100 0.031 0.000 0.786 117 P CB 0.939 32.644 31.700 0.009 0.000 0.927 122 S N 1.543 117.295 115.700 0.087 0.000 2.500 122 S HA 0.337 4.807 4.470 0.000 0.000 0.239 122 S C 1.729 176.388 174.600 0.098 0.000 0.989 122 S CA 1.178 59.444 58.200 0.109 0.000 0.951 122 S CB -0.445 62.763 63.200 0.014 0.000 0.759 122 S HN 0.873 nan 8.310 nan 0.000 0.523 123 A N -0.238 122.632 122.820 0.083 0.000 1.984 123 A HA 0.164 4.484 4.320 0.000 0.000 0.214 123 A C 2.122 179.784 177.584 0.130 0.000 1.173 123 A CA 0.783 52.867 52.037 0.078 0.000 0.673 123 A CB -0.518 18.515 19.000 0.055 0.000 0.830 123 A HN 0.400 nan 8.150 nan 0.000 0.453 124 V N -0.177 119.833 119.914 0.161 0.000 2.649 124 V HA -0.031 4.089 4.120 0.000 0.000 0.248 124 V C 2.144 178.438 176.094 0.332 0.000 1.054 124 V CA 1.360 63.800 62.300 0.235 0.000 1.073 124 V CB -0.287 31.678 31.823 0.237 0.000 0.699 124 V HN 0.548 nan 8.190 nan 0.000 0.463 125 L N -0.560 120.828 121.223 0.274 0.000 2.201 125 L HA -0.097 4.243 4.340 0.000 0.000 0.212 125 L C 2.322 179.419 176.870 0.378 0.000 1.105 125 L CA 1.275 56.282 54.840 0.279 0.000 0.775 125 L CB -0.297 41.898 42.059 0.227 0.000 0.913 125 L HN 0.332 nan 8.230 nan 0.000 0.440 126 L N -0.785 120.656 121.223 0.363 0.000 2.362 126 L HA -0.173 4.167 4.340 0.000 0.000 0.219 126 L C 2.567 179.582 176.870 0.241 0.000 1.134 126 L CA 0.594 55.610 54.840 0.294 0.000 0.807 126 L CB -0.202 41.933 42.059 0.126 0.000 0.927 126 L HN 0.383 nan 8.230 nan 0.000 0.447 127 Q N -1.375 118.557 119.800 0.220 0.000 2.107 127 Q HA -0.122 4.218 4.340 0.000 0.000 0.195 127 Q C 1.936 177.985 176.000 0.080 0.000 0.964 127 Q CA 1.259 57.133 55.803 0.119 0.000 0.833 127 Q CB -0.593 28.191 28.738 0.076 0.000 0.910 127 Q HN 0.425 nan 8.270 nan 0.000 0.465 128 W N 1.526 122.839 121.300 0.023 0.000 2.321 128 W HA -0.199 4.461 4.660 0.000 0.000 0.306 128 W C 2.401 178.903 176.519 -0.029 0.000 1.217 128 W CA 1.678 58.997 57.345 -0.042 0.000 1.257 128 W CB -0.669 28.742 29.460 -0.081 0.000 1.145 128 W HN 0.439 nan 8.180 nan 0.000 0.509 129 H N 0.539 119.698 119.070 0.149 0.000 2.253 129 H HA -0.222 4.334 4.556 0.000 0.000 0.296 129 H C 2.061 177.420 175.328 0.052 0.000 1.074 129 H CA 2.289 58.374 56.048 0.062 0.000 1.263 129 H CB -0.648 29.156 29.762 0.071 0.000 1.363 129 H HN 0.260 nan 8.280 nan 0.000 0.489 130 E N 0.324 120.644 120.200 0.201 0.000 2.187 130 E HA -0.235 4.115 4.350 0.000 0.000 0.199 130 E C 1.972 178.559 176.600 -0.021 0.000 1.004 130 E CA 1.582 58.043 56.400 0.102 0.000 0.813 130 E CB 0.116 29.874 29.700 0.097 0.000 0.736 130 E HN 0.215 nan 8.360 nan 0.000 0.468 131 K N 0.340 120.695 120.400 -0.076 0.000 2.021 131 K HA 0.063 4.383 4.320 0.000 0.000 0.205 131 K C 1.937 178.470 176.600 -0.111 0.000 1.047 131 K CA 1.314 57.524 56.287 -0.129 0.000 0.943 131 K CB -0.644 31.704 32.500 -0.253 0.000 0.725 131 K HN 0.217 nan 8.250 nan 0.000 0.439 132 A N 0.747 123.503 122.820 -0.106 0.000 1.978 132 A HA -0.165 4.155 4.320 0.000 0.000 0.220 132 A C 2.083 179.603 177.584 -0.108 0.000 1.170 132 A CA 1.556 53.542 52.037 -0.085 0.000 0.636 132 A CB -0.637 18.331 19.000 -0.054 0.000 0.810 132 A HN 0.270 nan 8.150 nan 0.000 0.448 133 L N -0.687 120.439 121.223 -0.161 0.000 2.141 133 L HA 0.036 4.376 4.340 0.000 0.000 0.209 133 L C 2.524 179.362 176.870 -0.054 0.000 1.094 133 L CA 1.966 56.731 54.840 -0.124 0.000 0.763 133 L CB -0.549 41.436 42.059 -0.124 0.000 0.908 133 L HN 0.308 nan 8.230 nan 0.000 0.437 134 A N -0.946 121.844 122.820 -0.050 0.000 1.970 134 A HA 0.169 4.489 4.320 0.000 0.000 0.216 134 A C 2.325 179.889 177.584 -0.033 0.000 1.170 134 A CA 1.244 53.262 52.037 -0.033 0.000 0.645 134 A CB -0.713 18.265 19.000 -0.035 0.000 0.816 134 A HN 0.520 nan 8.150 nan 0.000 0.447 135 A N -0.738 122.056 122.820 -0.043 0.000 1.862 135 A HA 0.341 4.662 4.320 0.000 0.000 0.211 135 A C 2.286 179.855 177.584 -0.026 0.000 1.220 135 A CA 1.366 53.382 52.037 -0.034 0.000 0.616 135 A CB -1.151 17.825 19.000 -0.040 0.000 0.878 135 A HN 0.662 nan 8.150 nan 0.000 0.453 136 G N -1.176 107.607 108.800 -0.029 0.000 2.712 136 G HA2 0.424 4.384 3.960 0.000 0.000 0.212 136 G HA3 0.424 4.384 3.960 0.000 0.000 0.212 136 G C 0.978 175.867 174.900 -0.018 0.000 1.142 136 G CA 0.734 45.821 45.100 -0.021 0.000 0.789 136 G HN 1.706 nan 8.290 nan 0.000 0.535 137 G N -1.328 107.460 108.800 -0.020 0.000 2.814 137 G HA2 -0.107 3.853 3.960 0.000 0.000 0.677 137 G HA3 -0.107 3.853 3.960 0.000 0.000 0.677 137 G C 0.804 175.702 174.900 -0.003 0.000 1.429 137 G CA -0.114 44.980 45.100 -0.010 0.000 0.868 137 G HN 0.873 nan 8.290 nan 0.000 0.553 138 V N 1.230 121.150 119.914 0.009 0.000 2.720 138 V HA 0.109 4.230 4.120 0.000 0.000 0.256 138 V C 2.616 178.717 176.094 0.011 0.000 1.082 138 V CA 3.213 65.527 62.300 0.023 0.000 1.101 138 V CB -0.745 31.096 31.823 0.031 0.000 0.693 138 V HN 1.871 nan 8.190 nan 0.000 0.479 139 G N -0.536 108.264 108.800 -0.000 0.000 2.679 139 G HA2 -0.162 3.798 3.960 0.000 0.000 0.212 139 G HA3 -0.162 3.798 3.960 0.000 0.000 0.212 139 G C 1.669 176.558 174.900 -0.018 0.000 1.137 139 G CA 0.942 46.036 45.100 -0.010 0.000 0.787 139 G HN 0.726 nan 8.290 nan 0.000 0.534 140 S N 0.192 115.884 115.700 -0.014 0.000 2.428 140 S HA 0.061 4.531 4.470 0.000 0.000 0.230 140 S C 2.183 176.765 174.600 -0.029 0.000 1.014 140 S CA 0.466 58.655 58.200 -0.018 0.000 0.957 140 S CB -0.185 63.007 63.200 -0.013 0.000 0.784 140 S HN 0.348 nan 8.310 nan 0.000 0.499 141 I N 1.189 121.747 120.570 -0.020 0.000 2.235 141 I HA -0.069 4.101 4.170 0.000 0.000 0.241 141 I C 2.451 178.507 176.117 -0.102 0.000 1.085 141 I CA 0.658 61.922 61.300 -0.062 0.000 1.378 141 I CB -0.671 37.346 38.000 0.027 0.000 1.076 141 I HN 0.150 nan 8.210 nan 0.000 0.415 142 V N 1.240 121.121 119.914 -0.055 0.000 2.277 142 V HA -0.367 3.753 4.120 0.000 0.000 0.253 142 V C 2.561 178.614 176.094 -0.069 0.000 1.067 142 V CA 2.097 64.365 62.300 -0.054 0.000 1.047 142 V CB -0.803 31.001 31.823 -0.032 0.000 0.649 142 V HN 0.385 nan 8.190 nan 0.000 0.447 143 R N -0.863 119.599 120.500 -0.063 0.000 2.237 143 R HA -0.078 4.262 4.340 0.000 0.000 0.219 143 R C 1.995 178.241 176.300 -0.091 0.000 1.080 143 R CA 1.003 57.065 56.100 -0.064 0.000 0.995 143 R CB -0.215 30.056 30.300 -0.049 0.000 0.875 143 R HN 0.483 nan 8.270 nan 0.000 0.462 144 V N 0.792 120.625 119.914 -0.134 0.000 2.407 144 V HA -0.163 3.957 4.120 0.000 0.000 0.245 144 V C 2.143 178.136 176.094 -0.168 0.000 1.041 144 V CA 1.313 63.503 62.300 -0.183 0.000 1.040 144 V CB -0.295 31.326 31.823 -0.336 0.000 0.671 144 V HN 0.278 nan 8.190 nan 0.000 0.455 145 L N 0.891 122.016 121.223 -0.163 0.000 2.131 145 L HA -0.120 4.220 4.340 0.000 0.000 0.210 145 L C 2.435 179.258 176.870 -0.077 0.000 1.092 145 L CA 1.994 56.763 54.840 -0.119 0.000 0.759 145 L CB -1.029 40.969 42.059 -0.100 0.000 0.903 145 L HN 0.556 nan 8.230 nan 0.000 0.435 146 T N -3.016 111.497 114.554 -0.069 0.000 3.086 146 T HA 0.353 4.703 4.350 0.000 0.000 0.250 146 T C 0.827 175.503 174.700 -0.040 0.000 1.074 146 T CA 0.091 62.162 62.100 -0.049 0.000 0.988 146 T CB -0.013 68.829 68.868 -0.043 0.000 0.988 146 T HN 0.183 nan 8.240 nan 0.000 0.530 147 A N 2.054 124.843 122.820 -0.050 0.000 2.492 147 A HA 0.446 4.766 4.320 0.000 0.000 0.254 147 A C 1.405 178.974 177.584 -0.025 0.000 1.091 147 A CA -0.590 51.422 52.037 -0.042 0.000 0.768 147 A CB 0.368 19.331 19.000 -0.062 0.000 1.028 147 A HN 0.205 nan 8.150 nan 0.000 0.498 148 R N 1.510 122.005 120.500 -0.007 0.000 2.105 148 R HA 0.045 4.385 4.340 0.000 0.000 0.214 148 R C -0.315 175.983 176.300 -0.003 0.000 1.091 148 R CA 0.935 57.042 56.100 0.012 0.000 1.007 148 R CB -0.476 29.851 30.300 0.044 0.000 0.912 148 R HN 0.621 nan 8.270 nan 0.000 0.450 149 K N 1.102 121.495 120.400 -0.012 0.000 2.267 149 K HA 0.233 4.553 4.320 0.000 0.000 0.282 149 K C -0.175 176.402 176.600 -0.039 0.000 1.078 149 K CA -0.019 56.256 56.287 -0.021 0.000 0.903 149 K CB 1.697 34.186 32.500 -0.018 0.000 1.111 149 K HN -0.135 nan 8.250 nan 0.000 0.475 150 T N 0.771 115.298 114.554 -0.045 0.000 2.907 150 T HA 0.539 4.890 4.350 0.000 0.000 0.290 150 T C -0.192 174.456 174.700 -0.086 0.000 1.066 150 T CA -0.864 61.191 62.100 -0.075 0.000 1.012 150 T CB 0.820 69.645 68.868 -0.073 0.000 1.184 150 T HN 0.321 nan 8.240 nan 0.000 0.522 151 V N 0.000 119.822 119.914 -0.153 0.000 2.409 151 V HA 0.000 4.120 4.120 0.000 0.000 0.244 151 V CA 0.000 62.198 62.300 -0.169 0.000 1.235 151 V CB 0.000 31.533 31.823 -0.483 0.000 1.184 151 V HN 0.000 nan 8.190 nan 0.000 0.556